============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TRP 25 1.040 -38.981 5.982 2.836 -99.200 -91.000 TRP6 25 1.020 -40.482 7.760 3.238 -99.200 -91.000 PHE 56 1.000 -36.091 1.887 14.054 -99.200 -91.000 PHE 100 1.000 -18.687 6.839 25.341 -99.200 -91.000 TYR 110 0.840 2.465 5.049 34.759 -99.200 -91.000 TYR 115 0.840 15.240 18.540 32.558 -99.200 -91.000 TYR 116 0.840 16.097 20.373 41.273 -99.200 -91.000 TYR 122 0.840 26.888 35.690 44.013 -99.200 -91.000 TRP 129 1.040 27.335 23.046 50.126 -99.200 -91.000 TRP6 129 1.020 29.409 22.190 49.386 -99.200 -91.000 PHE 153 1.000 20.653 20.695 37.266 -99.200 -91.000 PHE 156 1.000 15.187 29.144 35.564 -99.200 -91.000 TYR 164 0.840 15.620 40.975 29.310 -99.200 -91.000 TYR 166 0.840 25.504 43.230 35.207 -99.200 -91.000 TYR 178 0.840 33.320 44.081 36.188 -99.200 -91.000 PHE 188 1.000 23.073 29.443 32.482 -99.200 -91.000 TYR 190 0.840 16.812 24.484 29.052 -99.200 -91.000 HIS 192 0.900 19.125 18.270 28.708 -99.200 -91.000 PHE 203 1.000 20.160 15.559 40.320 -99.200 -91.000 PHE 223 1.000 6.679 31.898 33.085 -99.200 -91.000 TRP 238 1.040 9.990 15.190 29.151 -99.200 -91.000 TRP6 238 1.020 9.981 15.504 31.488 -99.200 -91.000 HIS 244 0.900 6.131 12.253 30.976 -99.200 -91.000 PHE 248 1.000 10.434 27.769 36.994 -99.200 -91.000 HIS 255 0.900 12.199 39.669 32.365 -99.200 -91.000 HIS 274 0.900 13.178 26.874 18.103 -99.200 -91.000 HIS 280 0.900 24.535 26.555 26.364 -99.200 -91.000 TYR 281 0.840 14.961 29.059 23.784 -99.200 -91.000 TYR 289 0.840 11.394 36.427 28.530 -99.200 -91.000 PHE 308 1.000 4.950 27.599 38.528 -99.200 -91.000 TYR 318 0.840 7.093 32.009 40.388 -99.200 -91.000 TYR 321 0.840 2.799 34.698 37.161 -99.200 -91.000 TYR 348 0.840 4.568 10.114 42.163 -99.200 -91.000 PHE 370 1.000 -17.366 13.893 29.897 -99.200 -91.000 PHE 397 1.000 -14.259 10.320 35.518 -99.200 -91.000 PHE 414 1.000 -15.018 11.974 20.505 -99.200 -91.000 PHE 421 1.000 -3.771 8.920 34.255 -99.200 -91.000 PHE 431 1.000 -21.388 12.689 12.998 -99.200 -91.000 HIS 446 0.900 -37.609 6.938 -18.285 -99.200 -91.000 PHE 455 1.000 -38.704 5.475 -8.527 -99.200 -91.000 TRP 466 1.040 -46.044 18.336 -13.317 -99.200 -91.000 TRP6 466 1.020 -44.335 18.597 -14.933 -99.200 -91.000 TYR 478 0.840 -55.721 18.060 -12.835 -99.200 -91.000 HIS 509 0.900 -49.217 31.782 1.786 -99.200 -91.000 PHE 513 1.000 -39.700 37.190 9.910 -99.200 -91.000 TYR 520 0.840 -51.026 17.623 8.025 -99.200 -91.000 PHE 526 1.000 -40.245 32.298 10.652 -99.200 -91.000 TYR 531 0.840 -32.030 34.086 29.665 -99.200 -91.000 HIS 539 0.900 -25.576 30.999 24.491 -99.200 -91.000 TRP 553 1.040 -24.477 27.248 25.643 -99.200 -91.000 TRP6 553 1.020 -24.589 28.845 27.385 -99.200 -91.000 TYR 556 0.840 -39.390 24.255 25.961 -99.200 -91.000 TYR 557 0.840 -37.202 29.433 28.918 -99.200 -91.000 TYR 594 0.840 -24.193 33.991 53.853 -99.200 -91.000 PHE 610 1.000 -19.091 20.389 60.101 -99.200 -91.000 PHE 620 1.000 -11.991 6.239 70.214 -99.200 -91.000 HIS 626 0.900 -17.041 1.447 60.640 -99.200 -91.000 TYR 634 0.840 -16.704 12.007 51.782 -99.200 -91.000 TYR 657 0.840 -15.712 12.659 70.238 -99.200 -91.000 PHE 667 1.000 -11.163 16.249 68.152 -99.200 -91.000 TYR 669 0.840 -7.989 21.849 62.598 -99.200 -91.000 TYR 670 0.840 0.162 23.112 64.619 -99.200 -91.000 TYR 680 0.840 -0.611 17.282 67.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ijeB1 GLY 1 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 3ijeB1 GLY 1 HA3 0.01 -0.01 0.09 -0.51 4.01 3.59 3ijeB1 PRO 2 HA 0.03 -0.04 0.42 -0.51 4.44 4.34 3ijeB1 PRO 2 HB2 0.08 -0.02 -0.02 -0.04 2.28 2.27 3ijeB1 PRO 2 HB3 0.07 0.07 0.03 -0.04 2.02 2.14 3ijeB1 PRO 2 HG2 0.06 0.01 0.10 -0.04 2.03 2.17 3ijeB1 PRO 2 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 3ijeB1 PRO 2 HD2 0.03 0.10 0.13 -0.04 3.68 3.89 3ijeB1 PRO 2 HD3 0.03 0.13 0.11 -0.04 3.65 3.87 3ijeB1 ASN 3 H 0.02 0.09 0.21 -0.55 8.53 8.31 3ijeB1 ASN 3 HA 0.02 0.13 0.86 -0.75 4.76 5.02 3ijeB1 ASN 3 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 3ijeB1 ASN 3 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 3ijeB1 ASN 3 HD21 0.01 -0.03 -0.20 -0.04 7.03 6.76 3ijeB1 ASN 3 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 3ijeB1 ILE 4 H 0.01 0.23 0.09 -0.55 8.25 8.03 3ijeB1 ILE 4 HA 0.00 0.05 0.40 -0.75 4.18 3.88 3ijeB1 ILE 4 HB 0.02 0.07 0.04 -0.04 1.89 1.98 3ijeB1 ILE 4 HG12 0.02 0.08 -0.02 -0.04 1.49 1.52 3ijeB1 ILE 4 HG13 0.01 -0.02 0.04 -0.04 1.21 1.20 3ijeB1 ILE 4 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 3ijeB1 ILE 4 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.63 3ijeB1 CYS 5 H 0.03 0.64 0.61 -0.55 8.50 9.23 3ijeB1 CYS 5 HA 0.03 0.03 0.52 -0.75 4.58 4.41 3ijeB1 CYS 5 HB2 0.06 0.01 -0.00 -0.04 2.97 2.99 3ijeB1 CYS 5 HB3 0.09 -0.02 -0.10 -0.04 2.97 2.90 3ijeB1 THR 6 H 0.02 0.29 -0.19 -0.55 8.28 7.85 3ijeB1 THR 6 HA 0.04 0.25 0.40 -0.75 4.39 4.32 3ijeB1 THR 6 HB 0.02 -0.13 -0.02 -0.04 4.32 4.14 3ijeB1 THR 6 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 3ijeB1 THR 7 H -0.02 0.00 -0.48 -0.55 8.28 7.23 3ijeB1 THR 7 HA -0.26 0.14 0.29 -0.75 4.39 3.81 3ijeB1 THR 7 HB -0.14 -0.03 0.01 -0.04 4.32 4.11 3ijeB1 THR 7 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 3ijeB1 ARG 8 H -0.04 0.32 -0.35 -0.55 8.46 7.84 3ijeB1 ARG 8 HA -0.08 -0.03 0.92 -0.75 4.34 4.41 3ijeB1 ARG 8 HB2 -0.03 0.16 0.14 -0.04 1.90 2.14 3ijeB1 ARG 8 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.68 3ijeB1 ARG 8 HG2 -0.05 -0.10 -0.08 -0.04 1.67 1.39 3ijeB1 ARG 8 HG3 -0.04 -0.07 -0.12 -0.04 1.67 1.39 3ijeB1 ARG 8 HD2 -0.02 0.09 -0.03 -0.04 3.22 3.22 3ijeB1 ARG 8 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.08 3ijeB1 GLY 9 H 0.00 0.35 0.12 -0.55 8.43 8.35 3ijeB1 GLY 9 HA2 -0.04 -0.04 0.17 -0.51 4.01 3.59 3ijeB1 GLY 9 HA3 0.00 0.09 0.27 -0.51 4.01 3.87 3ijeB1 VAL 10 H 0.02 0.26 -0.39 -0.55 8.24 7.59 3ijeB1 VAL 10 HA 0.44 0.19 0.81 -0.75 4.13 4.81 3ijeB1 VAL 10 HB 0.13 -0.02 0.16 -0.04 2.12 2.35 3ijeB1 VAL 10 HG13 0.10 -0.00 -0.01 -0.04 0.97 1.01 3ijeB1 VAL 10 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.79 3ijeB1 SER 11 H -0.01 0.07 -0.05 -0.55 8.46 7.92 3ijeB1 SER 11 HA 0.03 0.17 0.58 -0.75 4.49 4.52 3ijeB1 SER 11 HB2 -0.07 -0.10 0.05 -0.04 3.95 3.80 3ijeB1 SER 11 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 3ijeB1 SER 12 H -0.25 0.14 -0.11 -0.55 8.46 7.70 3ijeB1 SER 12 HA -0.29 0.25 0.27 -0.75 4.49 3.97 3ijeB1 SER 12 HB2 -0.22 -0.00 0.12 -0.04 3.95 3.81 3ijeB1 SER 12 HB3 -0.14 0.21 -0.31 -0.04 3.93 3.65 3ijeB1 CYS 13 H -0.59 0.19 0.09 -0.55 8.50 7.64 3ijeB1 CYS 13 HA -1.49 0.22 0.53 -0.75 4.58 3.09 3ijeB1 CYS 13 HB2 -0.62 0.10 0.10 -0.04 2.97 2.51 3ijeB1 CYS 13 HB3 -0.34 -0.08 0.08 -0.04 2.97 2.58 3ijeB1 GLN 14 H -0.28 0.10 0.01 -0.55 8.47 7.75 3ijeB1 GLN 14 HA -0.15 0.13 0.39 -0.75 4.36 3.97 3ijeB1 GLN 14 HB2 -0.14 -0.05 0.05 -0.04 2.15 1.97 3ijeB1 GLN 14 HB3 -0.10 0.12 -0.04 -0.04 2.02 1.96 3ijeB1 GLN 14 HG2 -0.10 0.01 0.04 -0.04 2.40 2.31 3ijeB1 GLN 14 HG3 -0.12 -0.08 0.07 -0.04 2.39 2.22 3ijeB1 GLN 14 HE21 -0.05 0.02 0.03 -0.04 6.97 6.93 3ijeB1 GLN 14 HE22 -0.06 0.10 0.06 -0.04 7.69 7.74 3ijeB1 GLN 15 H -0.22 -0.00 -0.33 -0.55 8.47 7.37 3ijeB1 GLN 15 HA -0.11 0.10 0.35 -0.75 4.36 3.96 3ijeB1 GLN 15 HB2 -0.19 -0.15 -0.03 -0.04 2.15 1.74 3ijeB1 GLN 15 HB3 -0.11 0.05 -0.10 -0.04 2.02 1.82 3ijeB1 GLN 15 HG2 -0.08 0.04 -0.01 -0.04 2.40 2.31 3ijeB1 GLN 15 HG3 -0.08 0.05 -0.03 -0.04 2.39 2.29 3ijeB1 GLN 15 HE21 -0.08 0.03 -0.07 -0.04 6.97 6.81 3ijeB1 GLN 15 HE22 -0.08 0.04 -0.09 -0.04 7.69 7.52 3ijeB1 CYS 16 H -0.35 0.27 -0.39 -0.55 8.50 7.48 3ijeB1 CYS 16 HA -0.03 -0.03 0.49 -0.75 4.58 4.26 3ijeB1 CYS 16 HB2 -0.32 0.21 0.21 -0.04 2.97 3.03 3ijeB1 CYS 16 HB3 -0.28 0.04 0.18 -0.04 2.97 2.88 3ijeB1 LEU 17 H -0.14 0.46 -0.09 -0.55 8.37 8.05 3ijeB1 LEU 17 HA -0.01 0.17 0.48 -0.75 4.35 4.24 3ijeB1 LEU 17 HB2 -0.09 -0.05 0.12 -0.04 1.64 1.58 3ijeB1 LEU 17 HB3 -0.05 0.02 -0.04 -0.04 1.64 1.53 3ijeB1 LEU 17 HG -0.05 0.01 0.00 -0.04 1.64 1.55 3ijeB1 LEU 17 HD13 -0.05 -0.06 -0.18 -0.04 0.93 0.60 3ijeB1 LEU 17 HD23 -0.02 0.04 0.02 -0.04 0.89 0.89 3ijeB1 ALA 18 H -0.08 0.67 -0.10 -0.55 8.40 8.34 3ijeB1 ALA 18 HA -0.04 -0.02 0.21 -0.75 4.34 3.73 3ijeB1 ALA 18 HB3 -0.06 -0.04 0.03 -0.04 1.41 1.30 3ijeB1 VAL 19 H -0.03 0.28 -0.67 -0.55 8.24 7.26 3ijeB1 VAL 19 HA -0.02 -0.05 0.42 -0.75 4.13 3.72 3ijeB1 VAL 19 HB 0.01 0.25 0.19 -0.04 2.12 2.52 3ijeB1 VAL 19 HG13 0.01 -0.05 -0.25 -0.04 0.97 0.64 3ijeB1 VAL 19 HG23 -0.02 0.05 0.01 -0.04 0.95 0.94 3ijeB1 SER 20 H 0.01 0.43 0.08 -0.55 8.46 8.44 3ijeB1 SER 20 HA 0.01 0.24 0.60 -0.75 4.49 4.59 3ijeB1 SER 20 HB2 0.02 0.14 0.01 -0.04 3.95 4.08 3ijeB1 SER 20 HB3 0.03 -0.11 -0.13 -0.04 3.93 3.68 3ijeB1 PRO 21 HA -0.02 0.18 0.62 -0.51 4.44 4.71 3ijeB1 PRO 21 HB2 0.04 -0.05 0.03 -0.04 2.28 2.25 3ijeB1 PRO 21 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 3ijeB1 PRO 21 HG2 0.01 -0.03 0.18 -0.04 2.03 2.14 3ijeB1 PRO 21 HG3 -0.00 0.12 -0.01 -0.04 2.03 2.09 3ijeB1 PRO 21 HD2 0.02 -0.02 0.28 -0.04 3.68 3.92 3ijeB1 PRO 21 HD3 0.01 0.35 0.23 -0.04 3.65 4.20 3ijeB1 MET 22 H 0.09 0.01 -0.35 -0.55 8.47 7.68 3ijeB1 MET 22 HA 0.25 0.08 0.55 -0.75 4.52 4.65 3ijeB1 MET 22 HB2 0.08 0.00 0.02 -0.04 2.15 2.21 3ijeB1 MET 22 HB3 0.07 -0.06 0.08 -0.04 2.03 2.08 3ijeB1 MET 22 HG2 0.08 -0.00 0.01 -0.04 2.63 2.68 3ijeB1 MET 22 HG3 0.07 -0.01 0.02 -0.04 2.56 2.59 3ijeB1 MET 22 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 3ijeB1 CYS 23 H 0.15 0.31 -0.23 -0.55 8.50 8.18 3ijeB1 CYS 23 HA 0.14 0.12 0.26 -0.75 4.58 4.34 3ijeB1 CYS 23 HB2 0.10 0.19 0.08 -0.04 2.97 3.31 3ijeB1 CYS 23 HB3 0.13 -0.09 0.03 -0.04 2.97 3.00 3ijeB1 ALA 24 H 0.17 0.33 0.34 -0.55 8.40 8.70 3ijeB1 ALA 24 HA 0.29 0.16 0.73 -0.75 4.34 4.77 3ijeB1 ALA 24 HB3 0.21 0.05 0.06 -0.04 1.41 1.69 3ijeB1 TRP 25 H 0.30 0.45 0.32 -0.55 7.97 8.49 3ijeB1 TRP 25 HA 0.01 -0.01 0.86 -0.75 4.62 4.72 3ijeB1 TRP 25 HB2 0.02 -0.03 0.01 -0.04 3.23 3.19 3ijeB1 TRP 25 HB3 0.01 0.00 0.05 -0.04 3.23 3.25 3ijeB1 TRP 25 HD1 -0.02 -0.01 0.04 -0.04 7.22 7.20 3ijeB1 TRP 25 HE1 -0.06 0.28 0.11 -0.04 10.20 10.49 3ijeB1 TRP 25 HE3 -0.00 0.05 0.01 -0.04 7.59 7.61 3ijeB1 TRP 25 HZ2 -0.05 0.04 -0.18 -0.04 7.44 7.21 3ijeB1 TRP 25 HZ3 -0.02 0.15 0.00 -0.04 7.13 7.22 3ijeB1 TRP 25 HH2 -0.03 0.13 -0.25 -0.04 7.19 6.99 3ijeB1 CYS 26 H -1.20 0.06 0.18 -0.55 8.50 6.99 3ijeB1 CYS 26 HA -0.11 0.36 0.86 -0.75 4.58 4.93 3ijeB1 CYS 26 HB2 -0.55 -0.02 0.07 -0.04 2.97 2.43 3ijeB1 CYS 26 HB3 -0.24 -0.14 -0.01 -0.04 2.97 2.55 3ijeB1 SER 27 H -0.06 0.25 0.11 -0.55 8.46 8.20 3ijeB1 SER 27 HA 0.03 0.10 0.67 -0.75 4.49 4.53 3ijeB1 SER 27 HB2 0.03 0.09 0.03 -0.04 3.95 4.06 3ijeB1 SER 27 HB3 0.06 -0.06 0.01 -0.04 3.93 3.89 3ijeB1 ASP 28 H 0.04 0.06 0.09 -0.55 8.40 8.04 3ijeB1 ASP 28 HA 0.07 -0.00 0.33 -0.75 4.63 4.28 3ijeB1 ASP 28 HB2 0.04 -0.04 -0.10 -0.04 2.71 2.58 3ijeB1 ASP 28 HB3 0.02 0.15 -0.03 -0.04 2.70 2.80 3ijeB1 GLU 29 H -0.01 0.08 -0.02 -0.55 8.60 8.10 3ijeB1 GLU 29 HA -0.05 0.03 0.21 -0.75 4.29 3.72 3ijeB1 GLU 29 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 3ijeB1 GLU 29 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 3ijeB1 GLU 29 HG2 0.05 -0.14 -0.43 -0.04 2.34 1.79 3ijeB1 GLU 29 HG3 0.02 0.20 -0.10 -0.04 2.34 2.41 3ijeB1 ALA 30 H -0.06 0.05 -0.32 -0.55 8.40 7.52 3ijeB1 ALA 30 HA -0.03 0.12 0.46 -0.75 4.34 4.14 3ijeB1 ALA 30 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 3ijeB1 LEU 31 H -0.08 0.02 -0.20 -0.55 8.37 7.57 3ijeB1 LEU 31 HA -0.04 0.25 0.72 -0.75 4.35 4.53 3ijeB1 LEU 31 HB2 -0.06 -0.09 0.12 -0.04 1.64 1.57 3ijeB1 LEU 31 HB3 -0.05 0.12 0.09 -0.04 1.64 1.75 3ijeB1 LEU 31 HG -0.09 -0.05 0.03 -0.04 1.64 1.48 3ijeB1 LEU 31 HD13 -0.14 -0.05 0.03 -0.04 0.93 0.74 3ijeB1 LEU 31 HD23 -0.08 0.05 0.09 -0.04 0.89 0.91 3ijeB1 PRO 32 HA -0.02 -0.09 0.21 -0.51 4.44 4.03 3ijeB1 PRO 32 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 3ijeB1 PRO 32 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 3ijeB1 PRO 32 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 3ijeB1 PRO 32 HG3 -0.01 0.21 0.08 -0.04 2.03 2.27 3ijeB1 PRO 32 HD2 -0.02 0.05 0.03 -0.04 3.68 3.70 3ijeB1 PRO 32 HD3 -0.02 0.40 -0.44 -0.04 3.65 3.55 3ijeB1 LEU 33 H -0.03 0.08 0.14 -0.55 8.37 8.00 3ijeB1 LEU 33 HA -0.03 0.01 0.29 -0.75 4.35 3.86 3ijeB1 LEU 33 HB2 -0.00 -0.00 0.18 -0.04 1.64 1.77 3ijeB1 LEU 33 HB3 -0.00 0.02 0.04 -0.04 1.64 1.65 3ijeB1 LEU 33 HG -0.00 -0.13 -0.58 -0.04 1.64 0.89 3ijeB1 LEU 33 HD13 -0.00 0.08 -0.03 -0.04 0.93 0.94 3ijeB1 LEU 33 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3ijeB1 GLY 34 H -0.05 0.41 -0.23 -0.55 8.43 8.01 3ijeB1 GLY 34 HA2 -0.02 0.08 0.28 -0.51 4.01 3.83 3ijeB1 GLY 34 HA3 -0.04 -0.05 0.22 -0.51 4.01 3.63 3ijeB1 SER 35 H -0.06 0.09 -0.03 -0.55 8.46 7.92 3ijeB1 SER 35 HA -0.02 0.09 0.44 -0.75 4.49 4.25 3ijeB1 SER 35 HB2 -0.01 0.16 -0.01 -0.04 3.95 4.05 3ijeB1 SER 35 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.78 3ijeB1 PRO 36 HA -0.04 0.11 0.37 -0.51 4.44 4.37 3ijeB1 PRO 36 HB2 -0.05 0.01 -0.12 -0.04 2.28 2.08 3ijeB1 PRO 36 HB3 -0.03 0.03 -0.04 -0.04 2.02 1.94 3ijeB1 PRO 36 HG2 -0.06 0.08 0.09 -0.04 2.03 2.10 3ijeB1 PRO 36 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 3ijeB1 PRO 36 HD2 -0.08 0.07 0.15 -0.04 3.68 3.78 3ijeB1 PRO 36 HD3 -0.04 0.12 0.16 -0.04 3.65 3.85 3ijeB1 ARG 37 H -0.06 0.24 0.24 -0.55 8.46 8.34 3ijeB1 ARG 37 HA -0.34 0.16 0.89 -0.75 4.34 4.29 3ijeB1 ARG 37 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 3ijeB1 ARG 37 HB3 -0.92 -0.01 0.08 -0.04 1.80 0.90 3ijeB1 ARG 37 HG2 -0.11 0.08 -0.05 -0.04 1.67 1.56 3ijeB1 ARG 37 HG3 -0.12 0.07 -0.02 -0.04 1.67 1.56 3ijeB1 ARG 37 HD2 -0.28 0.09 -0.55 -0.04 3.22 2.44 3ijeB1 ARG 37 HD3 -0.19 -0.01 -0.21 -0.04 3.22 2.76 3ijeB1 CYS 38 H -0.09 0.19 0.13 -0.55 8.50 8.18 3ijeB1 CYS 38 HA 0.28 0.50 0.52 -0.75 4.58 5.13 3ijeB1 CYS 38 HB2 0.48 0.06 -0.35 -0.04 2.97 3.12 3ijeB1 CYS 38 HB3 0.16 -0.08 -0.09 -0.04 2.97 2.92 3ijeB1 ASP 39 H 0.06 0.47 0.03 -0.55 8.40 8.40 3ijeB1 ASP 39 HA 0.03 -0.18 0.43 -0.75 4.63 4.16 3ijeB1 ASP 39 HB2 0.00 0.07 -0.05 -0.04 2.71 2.70 3ijeB1 ASP 39 HB3 0.00 0.02 -0.08 -0.04 2.70 2.60 3ijeB1 LEU 40 H 0.00 0.08 0.14 -0.55 8.37 8.05 3ijeB1 LEU 40 HA 0.02 0.18 0.56 -0.75 4.35 4.36 3ijeB1 LEU 40 HB2 -0.03 -0.21 0.14 -0.04 1.64 1.50 3ijeB1 LEU 40 HB3 -0.04 -0.04 0.24 -0.04 1.64 1.75 3ijeB1 LEU 40 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 3ijeB1 LEU 40 HD13 0.02 0.05 0.14 -0.04 0.93 1.10 3ijeB1 LEU 40 HD23 0.00 0.03 -0.24 -0.04 0.89 0.64 3ijeB1 LYS 41 H -0.08 -0.19 0.16 -0.55 8.42 7.75 3ijeB1 LYS 41 HA -0.15 0.23 0.62 -0.75 4.32 4.27 3ijeB1 LYS 41 HB2 -0.68 0.36 -0.06 -0.04 1.87 1.45 3ijeB1 LYS 41 HB3 -0.36 -0.12 0.01 -0.04 1.79 1.27 3ijeB1 LYS 41 HG2 -0.87 0.04 -0.04 -0.04 1.46 0.55 3ijeB1 LYS 41 HG3 -0.31 -0.08 -0.24 -0.04 1.46 0.78 3ijeB1 LYS 41 HD2 -0.23 0.00 0.05 -0.04 1.69 1.47 3ijeB1 LYS 41 HD3 -0.56 0.07 -0.01 -0.04 1.68 1.14 3ijeB1 LYS 41 HE2 -0.13 -0.06 -0.10 -0.04 2.99 2.66 3ijeB1 LYS 41 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 3ijeB1 GLU 42 H -0.13 0.21 0.19 -0.55 8.60 8.32 3ijeB1 GLU 42 HA -0.08 0.16 0.52 -0.75 4.29 4.14 3ijeB1 GLU 42 HB2 -0.07 0.06 0.15 -0.04 2.09 2.19 3ijeB1 GLU 42 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 3ijeB1 GLU 42 HG2 -0.04 0.01 -0.12 -0.04 2.34 2.15 3ijeB1 GLU 42 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 3ijeB1 ASN 43 H -0.05 -0.02 -0.04 -0.55 8.53 7.88 3ijeB1 ASN 43 HA -0.03 0.13 0.39 -0.75 4.76 4.50 3ijeB1 ASN 43 HB2 -0.03 -0.14 0.02 -0.04 2.88 2.70 3ijeB1 ASN 43 HB3 -0.02 0.12 -0.08 -0.04 2.79 2.77 3ijeB1 ASN 43 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.01 3ijeB1 ASN 43 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 3ijeB1 LEU 44 H -0.05 -0.05 -0.33 -0.55 8.37 7.40 3ijeB1 LEU 44 HA -0.05 0.07 0.31 -0.75 4.35 3.93 3ijeB1 LEU 44 HB2 -0.04 -0.12 -0.16 -0.04 1.64 1.28 3ijeB1 LEU 44 HB3 -0.05 0.15 -0.11 -0.04 1.64 1.59 3ijeB1 LEU 44 HG -0.08 0.09 -0.21 -0.04 1.64 1.40 3ijeB1 LEU 44 HD13 -0.12 -0.05 -0.12 -0.04 0.93 0.60 3ijeB1 LEU 44 HD23 -0.04 0.02 -0.31 -0.04 0.89 0.52 3ijeB1 LEU 45 H -0.06 0.40 -0.29 -0.55 8.37 7.87 3ijeB1 LEU 45 HA -0.04 0.34 0.36 -0.75 4.35 4.25 3ijeB1 LEU 45 HB2 -0.06 0.12 0.13 -0.04 1.64 1.78 3ijeB1 LEU 45 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 3ijeB1 LEU 45 HG -0.03 -0.03 -0.11 -0.04 1.64 1.43 3ijeB1 LEU 45 HD13 -0.02 0.02 0.07 -0.04 0.93 0.96 3ijeB1 LEU 45 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 3ijeB1 LYS 46 H -0.04 0.55 -0.19 -0.55 8.42 8.19 3ijeB1 LYS 46 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 3ijeB1 LYS 46 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.87 3ijeB1 LYS 46 HB3 -0.03 0.12 0.15 -0.04 1.79 1.99 3ijeB1 LYS 46 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 3ijeB1 LYS 46 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.27 3ijeB1 LYS 46 HD2 -0.02 0.02 0.16 -0.04 1.69 1.81 3ijeB1 LYS 46 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 3ijeB1 LYS 46 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 3ijeB1 LYS 46 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3ijeB1 ASP 47 H -0.04 0.30 -0.72 -0.55 8.40 7.39 3ijeB1 ASP 47 HA -0.03 0.07 0.65 -0.75 4.63 4.56 3ijeB1 ASP 47 HB2 -0.05 0.12 0.16 -0.04 2.71 2.90 3ijeB1 ASP 47 HB3 -0.04 -0.09 0.15 -0.04 2.70 2.67 3ijeB1 ASN 48 H -0.03 0.31 -0.65 -0.55 8.53 7.62 3ijeB1 ASN 48 HA -0.02 -0.01 0.30 -0.75 4.76 4.27 3ijeB1 ASN 48 HB2 -0.03 0.11 -0.02 -0.04 2.88 2.90 3ijeB1 ASN 48 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 3ijeB1 ASN 48 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3ijeB1 ASN 48 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.67 3ijeB1 CYS 49 H -0.04 0.45 0.28 -0.55 8.50 8.64 3ijeB1 CYS 49 HA -0.04 -0.14 0.36 -0.75 4.58 4.00 3ijeB1 CYS 49 HB2 -0.07 -0.07 0.10 -0.04 2.97 2.89 3ijeB1 CYS 49 HB3 -0.07 0.22 0.04 -0.04 2.97 3.12 3ijeB1 ALA 50 H -0.02 -0.06 0.18 -0.55 8.40 7.95 3ijeB1 ALA 50 HA -0.01 0.16 1.00 -0.75 4.34 4.74 3ijeB1 ALA 50 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 3ijeB1 PRO 51 HA 0.01 0.09 0.21 -0.51 4.44 4.23 3ijeB1 PRO 51 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 3ijeB1 PRO 51 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 3ijeB1 PRO 51 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 3ijeB1 PRO 51 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 3ijeB1 PRO 51 HD2 -0.01 0.08 0.09 -0.04 3.68 3.81 3ijeB1 PRO 51 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 3ijeB1 GLU 52 H 0.01 0.13 0.11 -0.55 8.60 8.31 3ijeB1 GLU 52 HA 0.03 0.00 0.53 -0.75 4.29 4.10 3ijeB1 GLU 52 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 3ijeB1 GLU 52 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 3ijeB1 GLU 52 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 3ijeB1 GLU 52 HG3 0.02 -0.03 0.12 -0.04 2.34 2.41 3ijeB1 SER 53 H 0.04 0.06 0.40 -0.55 8.46 8.41 3ijeB1 SER 53 HA 0.04 -0.03 0.49 -0.75 4.49 4.24 3ijeB1 SER 53 HB2 0.01 0.06 -0.71 -0.04 3.95 3.27 3ijeB1 SER 53 HB3 0.01 0.10 -0.58 -0.04 3.93 3.42 3ijeB1 ILE 54 H 0.04 0.50 0.24 -0.55 8.25 8.47 3ijeB1 ILE 54 HA 0.04 0.17 0.37 -0.75 4.18 4.00 3ijeB1 ILE 54 HB 0.09 -0.01 0.02 -0.04 1.89 1.94 3ijeB1 ILE 54 HG12 0.06 -0.04 0.21 -0.04 1.49 1.68 3ijeB1 ILE 54 HG13 0.10 -0.21 0.07 -0.04 1.21 1.13 3ijeB1 ILE 54 HG23 0.02 0.16 0.20 -0.04 0.93 1.27 3ijeB1 ILE 54 HD13 0.07 0.02 0.04 -0.04 0.88 0.97 3ijeB1 GLU 55 H 0.09 -0.07 -0.24 -0.55 8.60 7.84 3ijeB1 GLU 55 HA 0.10 -0.09 0.26 -0.75 4.29 3.81 3ijeB1 GLU 55 HB2 0.22 0.21 0.02 -0.04 2.09 2.50 3ijeB1 GLU 55 HB3 0.14 -0.08 0.18 -0.04 1.99 2.18 3ijeB1 GLU 55 HG2 0.11 0.05 -0.29 -0.04 2.34 2.17 3ijeB1 GLU 55 HG3 0.18 0.00 -0.14 -0.04 2.34 2.34 3ijeB1 PHE 56 H 0.19 0.01 -0.19 -0.55 8.34 7.80 3ijeB1 PHE 56 HA 0.04 0.36 0.89 -0.75 4.62 5.15 3ijeB1 PHE 56 HB2 0.04 0.08 -0.09 -0.04 3.15 3.13 3ijeB1 PHE 56 HB3 0.03 -0.13 0.11 -0.04 3.06 3.02 3ijeB1 PHE 56 HD2 0.03 0.07 -0.03 -0.04 7.28 7.31 3ijeB1 PHE 56 HE2 0.02 -0.02 -0.24 -0.04 7.38 7.11 3ijeB1 PHE 56 HZ 0.02 -0.06 0.01 -0.04 7.32 7.25 3ijeB1 PRO 57 HA -0.08 -0.03 0.51 -0.51 4.44 4.33 3ijeB1 PRO 57 HB2 -0.08 0.10 -0.06 -0.04 2.28 2.20 3ijeB1 PRO 57 HB3 -0.04 -0.09 0.01 -0.04 2.02 1.86 3ijeB1 PRO 57 HG2 -0.12 0.11 0.09 -0.04 2.03 2.07 3ijeB1 PRO 57 HG3 -0.05 -0.06 -0.04 -0.04 2.03 1.85 3ijeB1 PRO 57 HD2 -0.11 0.29 0.13 -0.04 3.68 3.94 3ijeB1 PRO 57 HD3 0.00 0.00 -0.31 -0.04 3.65 3.31 3ijeB1 VAL 58 H -0.10 0.05 0.23 -0.55 8.24 7.87 3ijeB1 VAL 58 HA -0.24 0.14 0.70 -0.75 4.13 3.98 3ijeB1 VAL 58 HB -0.03 -0.07 0.12 -0.04 2.12 2.10 3ijeB1 VAL 58 HG13 -0.02 0.10 0.09 -0.04 0.97 1.11 3ijeB1 VAL 58 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 3ijeB1 SER 59 H -0.07 0.09 0.20 -0.55 8.46 8.13 3ijeB1 SER 59 HA -0.04 0.19 0.71 -0.75 4.49 4.60 3ijeB1 SER 59 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 3ijeB1 SER 59 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 3ijeB1 GLU 60 H -0.02 0.62 0.40 -0.55 8.60 9.05 3ijeB1 GLU 60 HA -0.01 0.12 0.81 -0.75 4.29 4.46 3ijeB1 GLU 60 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 3ijeB1 GLU 60 HB3 -0.03 -0.08 -0.00 -0.04 1.99 1.83 3ijeB1 GLU 60 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 3ijeB1 GLU 60 HG3 -0.02 0.18 -0.28 -0.04 2.34 2.18 3ijeB1 ALA 61 H -0.01 0.14 0.05 -0.55 8.40 8.04 3ijeB1 ALA 61 HA -0.07 0.31 0.59 -0.75 4.34 4.41 3ijeB1 ALA 61 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 3ijeB1 ARG 62 H -0.05 0.16 0.09 -0.55 8.46 8.11 3ijeB1 ARG 62 HA -0.04 0.01 0.52 -0.75 4.34 4.08 3ijeB1 ARG 62 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.93 3ijeB1 ARG 62 HB3 -0.04 0.09 -0.05 -0.04 1.80 1.76 3ijeB1 ARG 62 HG2 -0.02 0.03 0.05 -0.04 1.67 1.68 3ijeB1 ARG 62 HG3 -0.03 -0.08 0.07 -0.04 1.67 1.59 3ijeB1 ARG 62 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 3ijeB1 ARG 62 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 3ijeB1 VAL 63 H -0.04 0.13 0.25 -0.55 8.24 8.04 3ijeB1 VAL 63 HA -0.09 0.05 0.82 -0.75 4.13 4.16 3ijeB1 VAL 63 HB -0.03 -0.03 0.19 -0.04 2.12 2.22 3ijeB1 VAL 63 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 3ijeB1 VAL 63 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 3ijeB1 LEU 64 H -0.08 0.44 0.44 -0.55 8.37 8.62 3ijeB1 LEU 64 HA -0.04 0.12 0.73 -0.75 4.35 4.41 3ijeB1 LEU 64 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.50 3ijeB1 LEU 64 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.53 3ijeB1 LEU 64 HG -0.08 -0.03 -0.04 -0.04 1.64 1.45 3ijeB1 LEU 64 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3ijeB1 LEU 64 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 3ijeB1 GLU 65 H -0.05 0.49 0.31 -0.55 8.60 8.80 3ijeB1 GLU 65 HA -0.02 0.17 0.76 -0.75 4.29 4.44 3ijeB1 GLU 65 HB2 -0.03 0.05 -0.08 -0.04 2.09 2.00 3ijeB1 GLU 65 HB3 -0.03 -0.13 0.19 -0.04 1.99 1.98 3ijeB1 GLU 65 HG2 -0.01 -0.07 -0.06 -0.04 2.34 2.15 3ijeB1 GLU 65 HG3 -0.01 0.05 0.09 -0.04 2.34 2.42 3ijeB1 ASP 66 H -0.01 0.20 0.01 -0.55 8.40 8.05 3ijeB1 ASP 66 HA -0.01 0.18 0.81 -0.75 4.63 4.86 3ijeB1 ASP 66 HB2 0.00 0.14 0.09 -0.04 2.71 2.90 3ijeB1 ASP 66 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 3ijeB1 ARG 67 H 0.00 0.03 0.05 -0.55 8.46 7.99 3ijeB1 ARG 67 HA 0.00 0.02 0.60 -0.75 4.34 4.22 3ijeB1 ARG 67 HB2 0.01 0.05 0.02 -0.04 1.90 1.94 3ijeB1 ARG 67 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 3ijeB1 ARG 67 HG2 0.00 -0.02 0.05 -0.04 1.67 1.67 3ijeB1 ARG 67 HG3 0.00 -0.14 0.07 -0.04 1.67 1.56 3ijeB1 ARG 67 HD2 0.01 0.05 -0.00 -0.04 3.22 3.23 3ijeB1 ARG 67 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3ijeB1 PRO 68 HA 0.01 0.06 0.40 -0.51 4.44 4.40 3ijeB1 PRO 68 HB2 0.01 0.14 -0.02 -0.04 2.28 2.36 3ijeB1 PRO 68 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3ijeB1 PRO 68 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 3ijeB1 PRO 68 HG3 0.01 -0.01 0.07 -0.04 2.03 2.05 3ijeB1 PRO 68 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 3ijeB1 PRO 68 HD3 0.01 0.12 0.24 -0.04 3.65 3.97 3ijeB1 LEU 69 H 0.02 0.04 0.11 -0.55 8.37 7.99 3ijeB1 LEU 69 HA 0.03 0.10 0.43 -0.75 4.35 4.15 3ijeB1 LEU 69 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 3ijeB1 LEU 69 HB3 0.03 0.09 -0.02 -0.04 1.64 1.70 3ijeB1 LEU 69 HG 0.02 -0.08 -0.02 -0.04 1.64 1.53 3ijeB1 LEU 69 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 3ijeB1 LEU 69 HD23 0.04 0.02 -0.37 -0.04 0.89 0.54 3ijeB1 SER 70 H 0.03 0.53 0.31 -0.55 8.46 8.78 3ijeB1 SER 70 HA 0.02 0.03 0.36 -0.75 4.49 4.16 3ijeB1 SER 70 HB2 0.04 0.03 0.08 -0.04 3.95 4.07 3ijeB1 SER 70 HB3 0.04 0.06 0.19 -0.04 3.93 4.17 3ijeB1 ASP 71 H 0.02 0.03 0.22 -0.55 8.40 8.12 3ijeB1 ASP 71 HA 0.02 0.21 0.89 -0.75 4.63 4.99 3ijeB1 ASP 71 HB2 0.02 -0.06 0.17 -0.04 2.71 2.79 3ijeB1 ASP 71 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 3ijeB1 LYS 72 H 0.03 0.04 0.19 -0.55 8.42 8.12 3ijeB1 LYS 72 HA 0.04 0.24 0.87 -0.75 4.32 4.72 3ijeB1 LYS 72 HB2 0.02 0.06 0.06 -0.04 1.87 1.98 3ijeB1 LYS 72 HB3 0.02 -0.13 0.13 -0.04 1.79 1.77 3ijeB1 LYS 72 HG2 0.02 0.09 -0.12 -0.04 1.46 1.41 3ijeB1 LYS 72 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 3ijeB1 LYS 72 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 3ijeB1 LYS 72 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3ijeB1 LYS 72 HE2 0.01 -0.10 0.04 -0.04 2.99 2.90 3ijeB1 LYS 72 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3ijeB1 GLY 73 H 0.05 0.07 0.17 -0.55 8.43 8.18 3ijeB1 GLY 73 HA2 0.13 0.11 0.64 -0.51 4.01 4.38 3ijeB1 GLY 73 HA3 0.12 0.06 -0.19 -0.51 4.01 3.49 3ijeB1 SER 74 H 0.01 0.12 0.23 -0.55 8.46 8.28 3ijeB1 SER 74 HA -0.04 0.12 0.57 -0.75 4.49 4.37 3ijeB1 SER 74 HB2 -0.02 -0.04 0.15 -0.04 3.95 4.00 3ijeB1 SER 74 HB3 -0.01 0.03 0.25 -0.04 3.93 4.15 3ijeB1 GLY 75 H 0.01 -0.03 -0.23 -0.55 8.43 7.64 3ijeB1 GLY 75 HA2 0.00 -0.02 0.48 -0.51 4.01 3.97 3ijeB1 GLY 75 HA3 0.01 -0.03 0.25 -0.51 4.01 3.73 3ijeB1 ASP 76 H -0.00 0.12 0.17 -0.55 8.40 8.13 3ijeB1 ASP 76 HA 0.01 0.39 0.70 -0.75 4.63 4.97 3ijeB1 ASP 76 HB2 -0.01 0.13 0.03 -0.04 2.71 2.82 3ijeB1 ASP 76 HB3 -0.01 -0.16 0.18 -0.04 2.70 2.68 3ijeB1 SER 77 H -0.00 0.11 0.04 -0.55 8.46 8.06 3ijeB1 SER 77 HA 0.00 -0.02 0.36 -0.75 4.49 4.09 3ijeB1 SER 77 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 3ijeB1 SER 77 HB3 0.00 0.08 0.38 -0.04 3.93 4.35 3ijeB1 SER 78 H 0.01 0.49 -0.16 -0.55 8.46 8.25 3ijeB1 SER 78 HA 0.01 0.03 0.73 -0.75 4.49 4.50 3ijeB1 SER 78 HB2 0.01 -0.07 0.06 -0.04 3.95 3.91 3ijeB1 SER 78 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 3ijeB1 GLN 79 H 0.01 0.07 0.06 -0.55 8.47 8.07 3ijeB1 GLN 79 HA 0.01 -0.02 0.35 -0.75 4.36 3.95 3ijeB1 GLN 79 HB2 0.02 0.05 0.03 -0.04 2.15 2.21 3ijeB1 GLN 79 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 3ijeB1 GLN 79 HG2 0.01 -0.08 0.08 -0.04 2.40 2.38 3ijeB1 GLN 79 HG3 0.02 0.08 -0.13 -0.04 2.39 2.32 3ijeB1 GLN 79 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 3ijeB1 GLN 79 HE22 0.02 0.05 -0.01 -0.04 7.69 7.70 3ijeB1 VAL 80 H 0.03 0.03 0.18 -0.55 8.24 7.93 3ijeB1 VAL 80 HA 0.05 0.13 0.38 -0.75 4.13 3.94 3ijeB1 VAL 80 HB 0.13 -0.10 0.10 -0.04 2.12 2.21 3ijeB1 VAL 80 HG13 0.18 0.01 -0.03 -0.04 0.97 1.09 3ijeB1 VAL 80 HG23 0.02 0.05 0.10 -0.04 0.95 1.08 3ijeB1 THR 81 H 0.05 0.19 0.22 -0.55 8.28 8.19 3ijeB1 THR 81 HA 0.05 0.09 0.95 -0.75 4.39 4.72 3ijeB1 THR 81 HB 0.03 0.10 0.14 -0.04 4.32 4.55 3ijeB1 THR 81 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3ijeB1 GLN 82 H 0.06 0.12 0.16 -0.55 8.47 8.26 3ijeB1 GLN 82 HA 0.05 0.20 0.96 -0.75 4.36 4.82 3ijeB1 GLN 82 HB2 0.21 -0.01 0.07 -0.04 2.15 2.37 3ijeB1 GLN 82 HB3 0.12 0.28 0.29 -0.04 2.02 2.67 3ijeB1 GLN 82 HG2 -0.07 0.03 -0.30 -0.04 2.40 2.02 3ijeB1 GLN 82 HG3 -0.05 -0.06 -0.11 -0.04 2.39 2.14 3ijeB1 GLN 82 HE21 -1.26 0.07 0.02 -0.04 6.97 5.76 3ijeB1 GLN 82 HE22 -0.36 -0.11 0.02 -0.04 7.69 7.20 3ijeB1 VAL 83 H 0.06 0.16 -0.00 -0.55 8.24 7.91 3ijeB1 VAL 83 HA 0.05 0.31 0.76 -0.75 4.13 4.49 3ijeB1 VAL 83 HB 0.05 -0.11 -0.04 -0.04 2.12 1.98 3ijeB1 VAL 83 HG13 0.03 0.03 -0.23 -0.04 0.97 0.75 3ijeB1 VAL 83 HG23 0.06 -0.00 -0.31 -0.04 0.95 0.66 3ijeB1 SER 84 H 0.04 0.16 0.19 -0.55 8.46 8.30 3ijeB1 SER 84 HA 0.03 0.11 -0.12 -0.75 4.49 3.75 3ijeB1 SER 84 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 3ijeB1 SER 84 HB3 0.04 -0.14 0.16 -0.04 3.93 3.95 3ijeB1 PRO 85 HA -0.01 0.15 1.07 -0.51 4.44 5.14 3ijeB1 PRO 85 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.22 3ijeB1 PRO 85 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 3ijeB1 PRO 85 HG2 0.07 0.21 0.24 -0.04 2.03 2.51 3ijeB1 PRO 85 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 3ijeB1 PRO 85 HD2 0.05 0.08 0.21 -0.04 3.68 3.97 3ijeB1 PRO 85 HD3 0.05 -0.13 0.28 -0.04 3.65 3.80 3ijeB1 GLN 86 H -0.02 0.56 0.36 -0.55 8.47 8.83 3ijeB1 GLN 86 HA -0.01 0.31 0.81 -0.75 4.36 4.71 3ijeB1 GLN 86 HB2 -0.02 -0.07 0.00 -0.04 2.15 2.02 3ijeB1 GLN 86 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3ijeB1 GLN 86 HG2 -0.01 -0.04 -0.10 -0.04 2.40 2.21 3ijeB1 GLN 86 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 3ijeB1 GLN 86 HE21 0.02 0.94 -0.02 -0.04 6.97 7.86 3ijeB1 GLN 86 HE22 0.01 -0.06 -0.31 -0.04 7.69 7.29 3ijeB1 ARG 87 H -0.06 0.27 0.39 -0.55 8.46 8.51 3ijeB1 ARG 87 HA -0.12 0.25 0.69 -0.75 4.34 4.41 3ijeB1 ARG 87 HB2 -0.09 0.00 0.09 -0.04 1.90 1.86 3ijeB1 ARG 87 HB3 -0.08 0.11 0.17 -0.04 1.80 1.96 3ijeB1 ARG 87 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 3ijeB1 ARG 87 HG3 -0.06 -0.12 -0.01 -0.04 1.67 1.44 3ijeB1 ARG 87 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.13 3ijeB1 ARG 87 HD3 -0.04 -0.00 -0.07 -0.04 3.22 3.07 3ijeB1 ILE 88 H -0.19 0.70 0.34 -0.55 8.25 8.55 3ijeB1 ILE 88 HA -0.15 -0.00 1.03 -0.75 4.18 4.31 3ijeB1 ILE 88 HB -0.21 -0.01 -0.25 -0.04 1.89 1.38 3ijeB1 ILE 88 HG12 -0.36 -0.01 -0.46 -0.04 1.49 0.61 3ijeB1 ILE 88 HG13 -0.21 0.08 -0.39 -0.04 1.21 0.65 3ijeB1 ILE 88 HG23 -0.44 -0.00 -0.13 -0.04 0.93 0.32 3ijeB1 ILE 88 HD13 -0.63 0.00 -0.12 -0.04 0.88 0.09 3ijeB1 ALA 89 H -0.12 0.85 0.30 -0.55 8.40 8.87 3ijeB1 ALA 89 HA -0.14 0.12 0.82 -0.75 4.34 4.39 3ijeB1 ALA 89 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 3ijeB1 LEU 90 H -0.13 0.88 0.37 -0.55 8.37 8.94 3ijeB1 LEU 90 HA -0.08 0.24 0.91 -0.75 4.35 4.66 3ijeB1 LEU 90 HB2 -0.12 -0.02 -0.12 -0.04 1.64 1.34 3ijeB1 LEU 90 HB3 -0.09 -0.05 0.07 -0.04 1.64 1.53 3ijeB1 LEU 90 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 3ijeB1 LEU 90 HD13 0.02 0.06 0.01 -0.04 0.93 0.99 3ijeB1 LEU 90 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 3ijeB1 ARG 91 H -0.05 0.50 0.27 -0.55 8.46 8.62 3ijeB1 ARG 91 HA -0.10 0.34 1.02 -0.75 4.34 4.85 3ijeB1 ARG 91 HB2 -0.04 -0.07 0.19 -0.04 1.90 1.94 3ijeB1 ARG 91 HB3 -0.04 0.04 -0.00 -0.04 1.80 1.76 3ijeB1 ARG 91 HG2 -0.07 0.04 -0.04 -0.04 1.67 1.57 3ijeB1 ARG 91 HG3 -0.06 -0.05 -0.19 -0.04 1.67 1.33 3ijeB1 ARG 91 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.14 3ijeB1 ARG 91 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.04 3ijeB1 LEU 92 H -0.07 0.46 0.25 -0.55 8.37 8.46 3ijeB1 LEU 92 HA 0.01 0.10 0.97 -0.75 4.35 4.68 3ijeB1 LEU 92 HB2 0.12 -0.05 0.05 -0.04 1.64 1.71 3ijeB1 LEU 92 HB3 0.11 0.18 -0.02 -0.04 1.64 1.86 3ijeB1 LEU 92 HG 0.01 -0.08 -0.26 -0.04 1.64 1.28 3ijeB1 LEU 92 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 3ijeB1 LEU 92 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 3ijeB1 ARG 93 H 0.00 0.08 0.08 -0.55 8.46 8.08 3ijeB1 ARG 93 HA 0.02 0.27 0.64 -0.75 4.34 4.52 3ijeB1 ARG 93 HB2 -0.04 0.08 0.13 -0.04 1.90 2.02 3ijeB1 ARG 93 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.65 3ijeB1 ARG 93 HG2 -0.07 -0.11 0.01 -0.04 1.67 1.45 3ijeB1 ARG 93 HG3 -0.02 0.01 -0.41 -0.04 1.67 1.21 3ijeB1 ARG 93 HD2 -0.05 -0.04 -0.09 -0.04 3.22 3.01 3ijeB1 ARG 93 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 3ijeB1 PRO 94 HA 0.00 0.18 0.10 -0.51 4.44 4.22 3ijeB1 PRO 94 HB2 -0.03 0.05 -0.17 -0.04 2.28 2.09 3ijeB1 PRO 94 HB3 -0.03 -0.04 -0.28 -0.04 2.02 1.62 3ijeB1 PRO 94 HG2 -0.03 0.31 -0.36 -0.04 2.03 1.91 3ijeB1 PRO 94 HG3 -0.04 -0.08 -0.22 -0.04 2.03 1.66 3ijeB1 PRO 94 HD2 -0.03 0.16 0.01 -0.04 3.68 3.78 3ijeB1 PRO 94 HD3 -0.01 0.10 0.09 -0.04 3.65 3.79 3ijeB1 ASP 95 H -0.01 0.04 0.10 -0.55 8.40 7.99 3ijeB1 ASP 95 HA -0.00 0.19 0.47 -0.75 4.63 4.54 3ijeB1 ASP 95 HB2 -0.01 0.24 0.04 -0.04 2.71 2.94 3ijeB1 ASP 95 HB3 -0.01 -0.04 0.24 -0.04 2.70 2.86 3ijeB1 ASP 96 H 0.03 0.19 0.13 -0.55 8.40 8.20 3ijeB1 ASP 96 HA 0.01 0.12 0.80 -0.75 4.63 4.81 3ijeB1 ASP 96 HB2 -0.00 0.16 -0.45 -0.04 2.71 2.38 3ijeB1 ASP 96 HB3 0.02 -0.05 -0.03 -0.04 2.70 2.60 3ijeB1 SER 97 H 0.01 0.23 0.24 -0.55 8.46 8.40 3ijeB1 SER 97 HA 0.03 0.33 1.08 -0.75 4.49 5.17 3ijeB1 SER 97 HB2 0.00 0.02 -0.17 -0.04 3.95 3.76 3ijeB1 SER 97 HB3 0.01 -0.02 -0.21 -0.04 3.93 3.66 3ijeB1 LYS 98 H 0.05 0.54 0.31 -0.55 8.42 8.77 3ijeB1 LYS 98 HA 0.03 0.09 0.60 -0.75 4.32 4.28 3ijeB1 LYS 98 HB2 0.06 0.00 -0.04 -0.04 1.87 1.86 3ijeB1 LYS 98 HB3 0.09 0.07 -0.11 -0.04 1.79 1.80 3ijeB1 LYS 98 HG2 0.02 0.14 -0.09 -0.04 1.46 1.49 3ijeB1 LYS 98 HG3 0.02 -0.06 -0.27 -0.04 1.46 1.11 3ijeB1 LYS 98 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 3ijeB1 LYS 98 HD3 0.04 -0.06 0.13 -0.04 1.68 1.74 3ijeB1 LYS 98 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 3ijeB1 LYS 98 HE3 0.02 0.06 0.10 -0.04 2.99 3.13 3ijeB1 ASN 99 H 0.04 0.13 0.17 -0.55 8.53 8.33 3ijeB1 ASN 99 HA -0.11 0.22 1.04 -0.75 4.76 5.16 3ijeB1 ASN 99 HB2 -0.09 0.09 0.11 -0.04 2.88 2.95 3ijeB1 ASN 99 HB3 -0.05 -0.07 0.02 -0.04 2.79 2.65 3ijeB1 ASN 99 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 3ijeB1 ASN 99 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.60 3ijeB1 PHE 100 H -0.41 0.75 0.47 -0.55 8.34 8.60 3ijeB1 PHE 100 HA 0.00 0.07 0.50 -0.75 4.62 4.44 3ijeB1 PHE 100 HB2 0.00 -0.02 0.17 -0.04 3.15 3.26 3ijeB1 PHE 100 HB3 -0.01 0.14 -0.04 -0.04 3.06 3.11 3ijeB1 PHE 100 HD2 0.01 0.08 -0.35 -0.04 7.28 6.97 3ijeB1 PHE 100 HE2 0.04 0.00 -0.17 -0.04 7.38 7.21 3ijeB1 PHE 100 HZ 0.09 -0.01 -0.17 -0.04 7.32 7.18 3ijeB1 SER 101 H 0.25 0.22 0.24 -0.55 8.46 8.63 3ijeB1 SER 101 HA 0.07 0.25 1.13 -0.75 4.49 5.19 3ijeB1 SER 101 HB2 0.07 0.03 0.11 -0.04 3.95 4.11 3ijeB1 SER 101 HB3 0.04 -0.03 -0.04 -0.04 3.93 3.85 3ijeB1 ILE 102 H 0.15 0.50 0.33 -0.55 8.25 8.68 3ijeB1 ILE 102 HA 0.12 0.11 0.83 -0.75 4.18 4.48 3ijeB1 ILE 102 HB 0.19 0.07 -0.14 -0.04 1.89 1.97 3ijeB1 ILE 102 HG12 0.09 -0.03 -0.35 -0.04 1.49 1.16 3ijeB1 ILE 102 HG13 0.08 -0.01 -0.02 -0.04 1.21 1.22 3ijeB1 ILE 102 HG23 0.20 -0.00 -0.01 -0.04 0.93 1.07 3ijeB1 ILE 102 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 3ijeB1 GLN 103 H 0.07 0.11 0.19 -0.55 8.47 8.29 3ijeB1 GLN 103 HA 0.06 0.26 1.02 -0.75 4.36 4.95 3ijeB1 GLN 103 HB2 0.04 -0.11 0.20 -0.04 2.15 2.23 3ijeB1 GLN 103 HB3 0.03 0.12 -0.01 -0.04 2.02 2.11 3ijeB1 GLN 103 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 3ijeB1 GLN 103 HG3 0.01 0.09 -0.04 -0.04 2.39 2.41 3ijeB1 GLN 103 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 3ijeB1 GLN 103 HE22 0.02 0.04 -0.06 -0.04 7.69 7.64 3ijeB1 VAL 104 H 0.11 0.31 0.19 -0.55 8.24 8.29 3ijeB1 VAL 104 HA 0.04 0.31 0.98 -0.75 4.13 4.72 3ijeB1 VAL 104 HB 0.08 -0.06 -0.01 -0.04 2.12 2.09 3ijeB1 VAL 104 HG13 -0.23 0.02 -0.05 -0.04 0.97 0.66 3ijeB1 VAL 104 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3ijeB1 ARG 105 H 0.12 0.56 0.34 -0.55 8.46 8.93 3ijeB1 ARG 105 HA 0.04 0.18 1.10 -0.75 4.34 4.91 3ijeB1 ARG 105 HB2 0.03 -0.03 -0.16 -0.04 1.90 1.71 3ijeB1 ARG 105 HB3 0.05 -0.07 0.09 -0.04 1.80 1.83 3ijeB1 ARG 105 HG2 0.02 -0.07 -0.60 -0.04 1.67 0.98 3ijeB1 ARG 105 HG3 0.02 0.08 -0.21 -0.04 1.67 1.51 3ijeB1 ARG 105 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.06 3ijeB1 ARG 105 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.05 3ijeB1 GLN 106 H 0.03 0.84 0.21 -0.55 8.47 9.01 3ijeB1 GLN 106 HA 0.03 0.11 0.76 -0.75 4.36 4.51 3ijeB1 GLN 106 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 3ijeB1 GLN 106 HB3 -0.00 -0.23 0.21 -0.04 2.02 1.96 3ijeB1 GLN 106 HG2 -0.02 0.23 -0.09 -0.04 2.40 2.47 3ijeB1 GLN 106 HG3 -0.05 -0.08 -0.05 -0.04 2.39 2.17 3ijeB1 GLN 106 HE21 0.12 0.16 -0.07 -0.04 6.97 7.14 3ijeB1 GLN 106 HE22 0.02 0.11 -0.31 -0.04 7.69 7.47 3ijeB1 VAL 107 H -0.14 0.21 0.03 -0.55 8.24 7.78 3ijeB1 VAL 107 HA 0.00 0.09 0.06 -0.75 4.13 3.53 3ijeB1 VAL 107 HB -0.10 -0.06 -0.03 -0.04 2.12 1.89 3ijeB1 VAL 107 HG13 0.08 0.06 -0.49 -0.04 0.97 0.57 3ijeB1 VAL 107 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 3ijeB1 GLU 108 H 0.03 0.24 0.11 -0.55 8.60 8.42 3ijeB1 GLU 108 HA 0.05 0.05 0.48 -0.75 4.29 4.11 3ijeB1 GLU 108 HB2 0.03 0.23 0.24 -0.04 2.09 2.55 3ijeB1 GLU 108 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 3ijeB1 GLU 108 HG2 0.02 0.02 -0.08 -0.04 2.34 2.25 3ijeB1 GLU 108 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 3ijeB1 ASP 109 H 0.08 0.27 0.25 -0.55 8.40 8.45 3ijeB1 ASP 109 HA 0.07 0.25 0.43 -0.75 4.63 4.62 3ijeB1 ASP 109 HB2 0.04 0.09 -0.08 -0.04 2.71 2.71 3ijeB1 ASP 109 HB3 0.04 -0.25 0.19 -0.04 2.70 2.64 3ijeB1 TYR 110 H 0.20 0.22 -0.14 -0.55 8.29 8.02 3ijeB1 TYR 110 HA -0.00 0.04 0.44 -0.75 4.56 4.28 3ijeB1 TYR 110 HB2 -0.02 0.16 -0.01 -0.04 3.06 3.15 3ijeB1 TYR 110 HB3 0.02 -0.01 0.01 -0.04 2.98 2.95 3ijeB1 TYR 110 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.97 3ijeB1 TYR 110 HE2 -0.14 -0.02 -0.17 -0.04 6.85 6.48 3ijeB1 PRO 111 HA -0.07 0.09 0.48 -0.51 4.44 4.43 3ijeB1 PRO 111 HB2 -0.12 -0.01 0.04 -0.04 2.28 2.15 3ijeB1 PRO 111 HB3 -0.12 -0.06 0.20 -0.04 2.02 2.00 3ijeB1 PRO 111 HG2 -0.51 0.09 0.21 -0.04 2.03 1.78 3ijeB1 PRO 111 HG3 -0.29 0.04 0.14 -0.04 2.03 1.88 3ijeB1 PRO 111 HD2 -1.40 0.05 0.13 -0.04 3.68 2.42 3ijeB1 PRO 111 HD3 -0.31 0.13 0.04 -0.04 3.65 3.47 3ijeB1 VAL 112 H -0.03 0.32 0.27 -0.55 8.24 8.25 3ijeB1 VAL 112 HA 0.09 0.19 1.05 -0.75 4.13 4.70 3ijeB1 VAL 112 HB -0.01 0.07 -0.17 -0.04 2.12 1.97 3ijeB1 VAL 112 HG13 -0.14 -0.04 -0.06 -0.04 0.97 0.69 3ijeB1 VAL 112 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.63 3ijeB1 ASP 113 H 0.25 0.90 0.32 -0.55 8.40 9.32 3ijeB1 ASP 113 HA 0.14 0.30 0.97 -0.75 4.63 5.29 3ijeB1 ASP 113 HB2 0.77 0.02 0.11 -0.04 2.71 3.57 3ijeB1 ASP 113 HB3 0.31 -0.04 -0.03 -0.04 2.70 2.90 3ijeB1 ILE 114 H 0.11 0.46 0.27 -0.55 8.25 8.54 3ijeB1 ILE 114 HA 0.26 0.28 1.02 -0.75 4.18 4.99 3ijeB1 ILE 114 HB 0.04 -0.07 0.13 -0.04 1.89 1.95 3ijeB1 ILE 114 HG12 0.08 0.12 -0.18 -0.04 1.49 1.47 3ijeB1 ILE 114 HG13 0.03 0.03 -0.47 -0.04 1.21 0.76 3ijeB1 ILE 114 HG23 0.12 -0.03 -0.16 -0.04 0.93 0.82 3ijeB1 ILE 114 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.65 3ijeB1 TYR 115 H 0.44 0.71 0.24 -0.55 8.29 9.13 3ijeB1 TYR 115 HA 0.08 0.04 0.84 -0.75 4.56 4.76 3ijeB1 TYR 115 HB2 -0.47 0.05 -0.06 -0.04 3.06 2.54 3ijeB1 TYR 115 HB3 0.25 -0.01 0.06 -0.04 2.98 3.24 3ijeB1 TYR 115 HD2 -0.03 -0.01 -0.24 -0.04 7.15 6.83 3ijeB1 TYR 115 HE2 0.19 0.06 -0.13 -0.04 6.85 6.93 3ijeB1 TYR 116 H -0.09 0.43 0.05 -0.55 8.29 8.13 3ijeB1 TYR 116 HA 0.07 0.13 0.70 -0.75 4.56 4.69 3ijeB1 TYR 116 HB2 0.22 0.04 0.11 -0.04 3.06 3.39 3ijeB1 TYR 116 HB3 0.32 -0.02 0.30 -0.04 2.98 3.54 3ijeB1 TYR 116 HD2 0.10 -0.01 -0.16 -0.04 7.15 7.04 3ijeB1 TYR 116 HE2 0.11 -0.05 -0.10 -0.04 6.85 6.77 3ijeB1 LEU 117 H -0.07 0.92 0.32 -0.55 8.37 8.99 3ijeB1 LEU 117 HA -0.02 0.31 0.91 -0.75 4.35 4.80 3ijeB1 LEU 117 HB2 0.35 0.02 -0.21 -0.04 1.64 1.75 3ijeB1 LEU 117 HB3 0.25 0.01 0.04 -0.04 1.64 1.90 3ijeB1 LEU 117 HG 0.39 -0.10 -0.29 -0.04 1.64 1.60 3ijeB1 LEU 117 HD13 0.38 0.03 -0.33 -0.04 0.93 0.97 3ijeB1 LEU 117 HD23 0.10 -0.04 -0.38 -0.04 0.89 0.52 3ijeB1 MET 118 H -0.06 0.59 0.40 -0.55 8.47 8.86 3ijeB1 MET 118 HA -0.02 0.16 1.21 -0.75 4.52 5.12 3ijeB1 MET 118 HB2 0.16 0.00 0.08 -0.04 2.15 2.36 3ijeB1 MET 118 HB3 0.39 -0.02 -0.12 -0.04 2.03 2.24 3ijeB1 MET 118 HG2 0.15 0.02 0.03 -0.04 2.63 2.79 3ijeB1 MET 118 HG3 0.07 0.05 -0.37 -0.04 2.56 2.26 3ijeB1 MET 118 HE3 0.11 0.03 -0.03 -0.04 2.10 2.17 3ijeB1 ASP 119 H -0.29 0.76 0.45 -0.55 8.40 8.77 3ijeB1 ASP 119 HA -1.44 0.12 0.76 -0.75 4.63 3.31 3ijeB1 ASP 119 HB2 -0.31 0.00 0.34 -0.04 2.71 2.70 3ijeB1 ASP 119 HB3 -0.20 0.02 0.31 -0.04 2.70 2.79 3ijeB1 LEU 120 H -0.28 0.45 0.28 -0.55 8.37 8.27 3ijeB1 LEU 120 HA -0.00 0.22 0.70 -0.75 4.35 4.52 3ijeB1 LEU 120 HB2 0.27 -0.03 0.05 -0.04 1.64 1.89 3ijeB1 LEU 120 HB3 0.16 -0.02 0.12 -0.04 1.64 1.86 3ijeB1 LEU 120 HG 0.10 0.04 -0.21 -0.04 1.64 1.53 3ijeB1 LEU 120 HD13 0.18 0.02 -0.12 -0.04 0.93 0.97 3ijeB1 LEU 120 HD23 0.10 0.08 -0.07 -0.04 0.89 0.96 3ijeB1 SER 121 H -0.08 0.01 -0.04 -0.55 8.46 7.79 3ijeB1 SER 121 HA 0.04 0.21 0.62 -0.75 4.49 4.61 3ijeB1 SER 121 HB2 0.06 0.03 0.12 -0.04 3.95 4.11 3ijeB1 SER 121 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 3ijeB1 TYR 122 H 0.19 0.19 0.27 -0.55 8.29 8.38 3ijeB1 TYR 122 HA 0.02 0.12 0.26 -0.75 4.56 4.21 3ijeB1 TYR 122 HB2 0.02 0.09 0.15 -0.04 3.06 3.28 3ijeB1 TYR 122 HB3 0.02 -0.06 0.10 -0.04 2.98 2.99 3ijeB1 TYR 122 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 3ijeB1 TYR 122 HE2 -0.00 0.04 -0.06 -0.04 6.85 6.79 3ijeB1 SER 123 H 0.11 0.04 -0.33 -0.55 8.46 7.73 3ijeB1 SER 123 HA 0.01 0.08 0.37 -0.75 4.49 4.20 3ijeB1 SER 123 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 3ijeB1 SER 123 HB3 0.07 0.03 0.08 -0.04 3.93 4.07 3ijeB1 MET 124 H -0.02 0.81 -0.42 -0.55 8.47 8.29 3ijeB1 MET 124 HA -0.00 0.09 0.62 -0.75 4.52 4.47 3ijeB1 MET 124 HB2 -0.01 0.11 -0.00 -0.04 2.15 2.21 3ijeB1 MET 124 HB3 0.01 0.00 0.16 -0.04 2.03 2.16 3ijeB1 MET 124 HG2 -0.02 -0.14 -0.13 -0.04 2.63 2.31 3ijeB1 MET 124 HG3 -0.06 -0.06 -0.18 -0.04 2.56 2.21 3ijeB1 MET 124 HE3 -0.02 0.09 -0.05 -0.04 2.10 2.08 3ijeB1 LYS 125 H -0.14 0.47 -0.24 -0.55 8.42 7.96 3ijeB1 LYS 125 HA -0.03 0.09 0.44 -0.75 4.32 4.06 3ijeB1 LYS 125 HB2 -0.13 0.03 0.09 -0.04 1.87 1.82 3ijeB1 LYS 125 HB3 -0.30 0.10 0.15 -0.04 1.79 1.69 3ijeB1 LYS 125 HG2 -0.31 0.02 0.09 -0.04 1.46 1.21 3ijeB1 LYS 125 HG3 -0.16 -0.02 -0.15 -0.04 1.46 1.09 3ijeB1 LYS 125 HD2 -0.23 0.02 0.01 -0.04 1.69 1.45 3ijeB1 LYS 125 HD3 -0.79 0.03 0.03 -0.04 1.68 0.91 3ijeB1 LYS 125 HE2 -0.16 -0.04 -0.03 -0.04 2.99 2.72 3ijeB1 LYS 125 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.85 3ijeB1 ASP 126 H -0.05 0.19 -0.06 -0.55 8.40 7.92 3ijeB1 ASP 126 HA 0.06 0.13 0.51 -0.75 4.63 4.57 3ijeB1 ASP 126 HB2 0.03 -0.01 0.06 -0.04 2.71 2.76 3ijeB1 ASP 126 HB3 -0.04 0.03 0.08 -0.04 2.70 2.74 3ijeB1 ASP 127 H 0.03 0.08 -0.43 -0.55 8.40 7.53 3ijeB1 ASP 127 HA 0.07 0.18 0.38 -0.75 4.63 4.51 3ijeB1 ASP 127 HB2 0.05 0.20 0.12 -0.04 2.71 3.03 3ijeB1 ASP 127 HB3 0.07 -0.02 -0.16 -0.04 2.70 2.55 3ijeB1 LEU 128 H 0.05 0.60 -0.02 -0.55 8.37 8.46 3ijeB1 LEU 128 HA 0.01 -0.03 0.25 -0.75 4.35 3.82 3ijeB1 LEU 128 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 3ijeB1 LEU 128 HB3 0.06 0.12 0.09 -0.04 1.64 1.87 3ijeB1 LEU 128 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 3ijeB1 LEU 128 HD13 -0.01 0.06 -0.17 -0.04 0.93 0.77 3ijeB1 LEU 128 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 3ijeB1 TRP 129 H 0.23 0.26 -0.53 -0.55 7.97 7.38 3ijeB1 TRP 129 HA -0.05 0.08 0.40 -0.75 4.62 4.29 3ijeB1 TRP 129 HB2 -0.04 0.04 0.12 -0.04 3.23 3.30 3ijeB1 TRP 129 HB3 -0.03 0.13 0.14 -0.04 3.23 3.43 3ijeB1 TRP 129 HD1 -0.02 -0.01 -0.06 -0.04 7.22 7.09 3ijeB1 TRP 129 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.06 3ijeB1 TRP 129 HE3 -0.04 0.06 0.05 -0.04 7.59 7.62 3ijeB1 TRP 129 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 3ijeB1 TRP 129 HZ3 -0.04 0.04 0.03 -0.04 7.13 7.12 3ijeB1 TRP 129 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.12 3ijeB1 SER 130 H 0.11 0.45 -0.04 -0.55 8.46 8.43 3ijeB1 SER 130 HA -0.37 0.05 0.53 -0.75 4.49 3.95 3ijeB1 SER 130 HB2 -0.02 -0.10 0.11 -0.04 3.95 3.89 3ijeB1 SER 130 HB3 0.09 -0.05 0.12 -0.04 3.93 4.04 3ijeB1 ILE 131 H -0.09 0.42 -0.40 -0.55 8.25 7.63 3ijeB1 ILE 131 HA -0.07 -0.05 0.55 -0.75 4.18 3.85 3ijeB1 ILE 131 HB -0.12 0.26 0.02 -0.04 1.89 2.01 3ijeB1 ILE 131 HG12 0.01 0.22 -0.17 -0.04 1.49 1.50 3ijeB1 ILE 131 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.97 3ijeB1 ILE 131 HG23 -0.20 -0.02 -0.12 -0.04 0.93 0.54 3ijeB1 ILE 131 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 3ijeB1 GLN 132 H -0.28 0.41 -0.24 -0.55 8.47 7.82 3ijeB1 GLN 132 HA -0.22 0.05 0.36 -0.75 4.36 3.79 3ijeB1 GLN 132 HB2 -0.27 -0.01 0.08 -0.04 2.15 1.91 3ijeB1 GLN 132 HB3 -0.35 0.11 0.12 -0.04 2.02 1.87 3ijeB1 GLN 132 HG2 -0.57 -0.02 0.11 -0.04 2.40 1.88 3ijeB1 GLN 132 HG3 -0.38 -0.07 -0.17 -0.04 2.39 1.72 3ijeB1 GLN 132 HE21 -0.97 -0.05 0.01 -0.04 6.97 5.93 3ijeB1 GLN 132 HE22 -0.57 -0.07 -0.01 -0.04 7.69 7.00 3ijeB1 ASN 133 H -0.23 0.18 -0.42 -0.55 8.53 7.51 3ijeB1 ASN 133 HA -0.13 0.03 0.43 -0.75 4.76 4.33 3ijeB1 ASN 133 HB2 -0.19 0.04 0.11 -0.04 2.88 2.79 3ijeB1 ASN 133 HB3 -0.10 0.01 0.01 -0.04 2.79 2.67 3ijeB1 ASN 133 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 3ijeB1 ASN 133 HD22 -0.16 0.03 0.02 -0.04 7.74 7.60 3ijeB1 LEU 134 H -0.08 0.20 -0.22 -0.55 8.37 7.73 3ijeB1 LEU 134 HA -0.07 -0.16 0.46 -0.75 4.35 3.82 3ijeB1 LEU 134 HB2 -0.04 -0.00 0.17 -0.04 1.64 1.72 3ijeB1 LEU 134 HB3 0.03 0.29 0.09 -0.04 1.64 2.01 3ijeB1 LEU 134 HG -0.23 -0.03 0.01 -0.04 1.64 1.36 3ijeB1 LEU 134 HD13 -0.04 -0.04 0.04 -0.04 0.93 0.84 3ijeB1 LEU 134 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 3ijeB1 GLY 135 H -0.20 -0.05 0.12 -0.55 8.43 7.76 3ijeB1 GLY 135 HA2 -0.57 0.08 0.37 -0.51 4.01 3.38 3ijeB1 GLY 135 HA3 -0.16 0.30 0.85 -0.51 4.01 4.49 3ijeB1 THR 136 H -0.06 0.43 -0.04 -0.55 8.28 8.06 3ijeB1 THR 136 HA -0.06 0.07 0.55 -0.75 4.39 4.18 3ijeB1 THR 136 HB -0.04 0.02 0.03 -0.04 4.32 4.29 3ijeB1 THR 136 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 3ijeB1 LYS 137 H -0.07 0.35 -0.13 -0.55 8.42 8.02 3ijeB1 LYS 137 HA -0.05 0.13 0.49 -0.75 4.32 4.13 3ijeB1 LYS 137 HB2 -0.06 0.26 0.04 -0.04 1.87 2.07 3ijeB1 LYS 137 HB3 -0.06 -0.16 0.01 -0.04 1.79 1.54 3ijeB1 LYS 137 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 3ijeB1 LYS 137 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 3ijeB1 LYS 137 HD2 -0.04 0.06 -0.08 -0.04 1.69 1.58 3ijeB1 LYS 137 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.46 3ijeB1 LYS 137 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3ijeB1 LYS 137 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 3ijeB1 LEU 138 H -0.11 -0.13 -0.20 -0.55 8.37 7.38 3ijeB1 LEU 138 HA -0.06 0.08 0.55 -0.75 4.35 4.16 3ijeB1 LEU 138 HB2 -0.13 -0.13 0.14 -0.04 1.64 1.48 3ijeB1 LEU 138 HB3 -0.19 0.16 0.14 -0.04 1.64 1.71 3ijeB1 LEU 138 HG -0.10 0.06 -0.12 -0.04 1.64 1.44 3ijeB1 LEU 138 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 3ijeB1 LEU 138 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.72 3ijeB1 ALA 139 H -0.10 0.47 -0.22 -0.55 8.40 8.00 3ijeB1 ALA 139 HA -0.08 0.04 0.36 -0.75 4.34 3.91 3ijeB1 ALA 139 HB3 -0.07 0.04 0.14 -0.04 1.41 1.48 3ijeB1 THR 140 H -0.05 0.32 -0.30 -0.55 8.28 7.70 3ijeB1 THR 140 HA -0.03 0.09 0.41 -0.75 4.39 4.10 3ijeB1 THR 140 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 3ijeB1 THR 140 HG23 -0.03 0.08 0.08 -0.04 1.22 1.31 3ijeB1 GLN 141 H -0.04 0.21 -0.31 -0.55 8.47 7.79 3ijeB1 GLN 141 HA -0.01 0.10 0.60 -0.75 4.36 4.29 3ijeB1 GLN 141 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 3ijeB1 GLN 141 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 3ijeB1 GLN 141 HG2 -0.03 0.23 0.12 -0.04 2.40 2.68 3ijeB1 GLN 141 HG3 -0.01 -0.10 0.01 -0.04 2.39 2.25 3ijeB1 GLN 141 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3ijeB1 GLN 141 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.69 3ijeB1 MET 142 H -0.05 0.51 0.02 -0.55 8.47 8.39 3ijeB1 MET 142 HA -0.07 -0.03 0.38 -0.75 4.52 4.04 3ijeB1 MET 142 HB2 -0.08 0.07 0.05 -0.04 2.15 2.15 3ijeB1 MET 142 HB3 -0.11 0.02 -0.06 -0.04 2.03 1.84 3ijeB1 MET 142 HG2 -0.08 0.06 0.06 -0.04 2.63 2.63 3ijeB1 MET 142 HG3 -0.10 -0.04 -0.08 -0.04 2.56 2.30 3ijeB1 MET 142 HE3 -0.36 0.02 -0.12 -0.04 2.10 1.60 3ijeB1 ARG 143 H -0.04 0.42 -0.27 -0.55 8.46 8.02 3ijeB1 ARG 143 HA -0.03 0.14 0.50 -0.75 4.34 4.20 3ijeB1 ARG 143 HB2 -0.03 0.05 0.17 -0.04 1.90 2.05 3ijeB1 ARG 143 HB3 -0.02 0.19 -0.01 -0.04 1.80 1.92 3ijeB1 ARG 143 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.55 3ijeB1 ARG 143 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 3ijeB1 ARG 143 HD2 -0.01 -0.08 0.05 -0.04 3.22 3.13 3ijeB1 ARG 143 HD3 -0.02 0.09 0.13 -0.04 3.22 3.38 3ijeB1 LYS 144 H -0.01 0.39 -0.54 -0.55 8.42 7.70 3ijeB1 LYS 144 HA 0.00 0.00 0.42 -0.75 4.32 4.00 3ijeB1 LYS 144 HB2 0.01 0.03 0.20 -0.04 1.87 2.07 3ijeB1 LYS 144 HB3 0.01 -0.07 0.03 -0.04 1.79 1.73 3ijeB1 LYS 144 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 3ijeB1 LYS 144 HG3 -0.00 0.09 0.12 -0.04 1.46 1.62 3ijeB1 LYS 144 HD2 0.00 0.04 0.13 -0.04 1.69 1.83 3ijeB1 LYS 144 HD3 0.01 -0.06 0.04 -0.04 1.68 1.64 3ijeB1 LYS 144 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 3ijeB1 LYS 144 HE3 -0.00 0.09 0.06 -0.04 2.99 3.10 3ijeB1 LEU 145 H 0.01 0.13 0.07 -0.55 8.37 8.04 3ijeB1 LEU 145 HA 0.07 0.03 0.41 -0.75 4.35 4.11 3ijeB1 LEU 145 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 3ijeB1 LEU 145 HB3 0.24 -0.01 0.05 -0.04 1.64 1.87 3ijeB1 LEU 145 HG 0.06 -0.03 0.04 -0.04 1.64 1.67 3ijeB1 LEU 145 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.07 3ijeB1 LEU 145 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 3ijeB1 THR 146 H -0.01 0.80 -0.17 -0.55 8.28 8.35 3ijeB1 THR 146 HA 0.03 0.02 0.65 -0.75 4.39 4.34 3ijeB1 THR 146 HB 0.00 0.10 -0.26 -0.04 4.32 4.12 3ijeB1 THR 146 HG23 -0.10 -0.02 -0.29 -0.04 1.22 0.77 3ijeB1 SER 147 H -0.00 0.09 -0.00 -0.55 8.46 8.00 3ijeB1 SER 147 HA -0.01 0.22 0.77 -0.75 4.49 4.71 3ijeB1 SER 147 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 3ijeB1 SER 147 HB3 -0.01 -0.03 0.22 -0.04 3.93 4.06 3ijeB1 ASN 148 H -0.03 0.11 0.09 -0.55 8.53 8.15 3ijeB1 ASN 148 HA -0.03 0.10 0.51 -0.75 4.76 4.59 3ijeB1 ASN 148 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.92 3ijeB1 ASN 148 HB3 -0.05 0.02 0.23 -0.04 2.79 2.94 3ijeB1 ASN 148 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 3ijeB1 ASN 148 HD22 -0.03 0.02 0.06 -0.04 7.74 7.74 3ijeB1 LEU 149 H -0.03 0.27 0.28 -0.55 8.37 8.35 3ijeB1 LEU 149 HA -0.02 0.22 0.97 -0.75 4.35 4.76 3ijeB1 LEU 149 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.37 3ijeB1 LEU 149 HB3 -0.05 0.02 -0.00 -0.04 1.64 1.57 3ijeB1 LEU 149 HG -0.03 0.17 -0.03 -0.04 1.64 1.70 3ijeB1 LEU 149 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3ijeB1 LEU 149 HD23 -0.06 -0.03 -0.42 -0.04 0.89 0.34 3ijeB1 ARG 150 H 0.01 0.57 0.28 -0.55 8.46 8.77 3ijeB1 ARG 150 HA -0.01 0.07 0.59 -0.75 4.34 4.23 3ijeB1 ARG 150 HB2 0.01 0.06 -0.66 -0.04 1.90 1.27 3ijeB1 ARG 150 HB3 -0.00 -0.09 -0.30 -0.04 1.80 1.37 3ijeB1 ARG 150 HG2 0.01 -0.05 -0.30 -0.04 1.67 1.29 3ijeB1 ARG 150 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 3ijeB1 ARG 150 HD2 0.03 -0.02 -0.12 -0.04 3.22 3.06 3ijeB1 ARG 150 HD3 0.01 0.25 -0.20 -0.04 3.22 3.24 3ijeB1 ILE 151 H -0.00 0.48 0.26 -0.55 8.25 8.43 3ijeB1 ILE 151 HA 0.03 0.14 1.05 -0.75 4.18 4.65 3ijeB1 ILE 151 HB -0.07 0.11 0.21 -0.04 1.89 2.10 3ijeB1 ILE 151 HG12 -0.07 -0.02 0.05 -0.04 1.49 1.41 3ijeB1 ILE 151 HG13 0.03 0.03 -0.16 -0.04 1.21 1.06 3ijeB1 ILE 151 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3ijeB1 ILE 151 HD13 -0.59 -0.02 0.01 -0.04 0.88 0.25 3ijeB1 GLY 152 H 0.09 0.52 0.39 -0.55 8.43 8.89 3ijeB1 GLY 152 HA2 0.12 0.13 0.56 -0.51 4.01 4.30 3ijeB1 GLY 152 HA3 0.12 0.11 0.25 -0.51 4.01 3.98 3ijeB1 PHE 153 H -0.11 0.69 0.38 -0.55 8.34 8.75 3ijeB1 PHE 153 HA -0.38 0.19 0.92 -0.75 4.62 4.59 3ijeB1 PHE 153 HB2 -0.25 0.06 -0.21 -0.04 3.15 2.71 3ijeB1 PHE 153 HB3 -0.27 -0.10 0.04 -0.04 3.06 2.68 3ijeB1 PHE 153 HD2 -0.15 -0.06 -0.04 -0.04 7.28 6.99 3ijeB1 PHE 153 HE2 -0.11 -0.04 -0.09 -0.04 7.38 7.09 3ijeB1 PHE 153 HZ -0.05 -0.03 -0.07 -0.04 7.32 7.13 3ijeB1 GLY 154 H -1.10 0.81 0.47 -0.55 8.43 8.07 3ijeB1 GLY 154 HA2 -0.12 0.09 0.76 -0.51 4.01 4.23 3ijeB1 GLY 154 HA3 0.28 -0.01 0.39 -0.51 4.01 4.16 3ijeB1 ALA 155 H 0.07 0.68 0.36 -0.55 8.40 8.97 3ijeB1 ALA 155 HA 0.11 0.17 1.00 -0.75 4.34 4.87 3ijeB1 ALA 155 HB3 0.09 0.02 -0.00 -0.04 1.41 1.47 3ijeB1 PHE 156 H -0.06 0.55 0.30 -0.55 8.34 8.57 3ijeB1 PHE 156 HA 0.47 0.22 0.82 -0.75 4.62 5.37 3ijeB1 PHE 156 HB2 0.24 0.02 0.10 -0.04 3.15 3.47 3ijeB1 PHE 156 HB3 0.33 0.01 -0.17 -0.04 3.06 3.19 3ijeB1 PHE 156 HD2 0.14 -0.08 -0.34 -0.04 7.28 6.96 3ijeB1 PHE 156 HE2 -0.08 0.05 -0.22 -0.04 7.38 7.09 3ijeB1 PHE 156 HZ -0.42 0.04 -0.10 -0.04 7.32 6.80 3ijeB1 VAL 157 H -0.01 0.33 0.14 -0.55 8.24 8.16 3ijeB1 VAL 157 HA -0.05 0.02 0.43 -0.75 4.13 3.78 3ijeB1 VAL 157 HB -0.63 -0.04 0.13 -0.04 2.12 1.54 3ijeB1 VAL 157 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 3ijeB1 VAL 157 HG23 -0.21 -0.02 -0.34 -0.04 0.95 0.34 3ijeB1 ASP 158 H 0.28 0.05 0.11 -0.55 8.40 8.28 3ijeB1 ASP 158 HA 0.20 -0.08 0.47 -0.75 4.63 4.47 3ijeB1 ASP 158 HB2 0.10 -0.11 -0.24 -0.04 2.71 2.42 3ijeB1 ASP 158 HB3 0.10 0.27 -0.07 -0.04 2.70 2.95 3ijeB1 LYS 159 H 0.09 0.03 0.14 -0.55 8.42 8.12 3ijeB1 LYS 159 HA 0.12 0.11 0.23 -0.75 4.32 4.03 3ijeB1 LYS 159 HB2 0.14 -0.10 0.12 -0.04 1.87 2.00 3ijeB1 LYS 159 HB3 0.11 0.12 -0.13 -0.04 1.79 1.85 3ijeB1 LYS 159 HG2 -0.01 0.25 -0.01 -0.04 1.46 1.64 3ijeB1 LYS 159 HG3 0.01 -0.22 0.06 -0.04 1.46 1.27 3ijeB1 LYS 159 HD2 -0.46 -0.18 0.02 -0.04 1.69 1.02 3ijeB1 LYS 159 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 3ijeB1 LYS 159 HE2 -0.85 -0.28 0.02 -0.04 2.99 1.84 3ijeB1 LYS 159 HE3 -0.23 0.33 0.08 -0.04 2.99 3.13 3ijeB1 PRO 160 HA 0.11 0.07 0.51 -0.51 4.44 4.62 3ijeB1 PRO 160 HB2 0.07 0.07 0.18 -0.04 2.28 2.55 3ijeB1 PRO 160 HB3 0.08 0.10 -0.13 -0.04 2.02 2.03 3ijeB1 PRO 160 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 3ijeB1 PRO 160 HG3 0.08 0.15 -0.03 -0.04 2.03 2.19 3ijeB1 PRO 160 HD2 0.08 0.01 -0.03 -0.04 3.68 3.69 3ijeB1 PRO 160 HD3 0.12 0.12 -0.10 -0.04 3.65 3.76 3ijeB1 VAL 161 H 0.18 0.41 -0.02 -0.55 8.24 8.26 3ijeB1 VAL 161 HA 0.04 0.31 0.94 -0.75 4.13 4.66 3ijeB1 VAL 161 HB 0.00 0.00 0.10 -0.04 2.12 2.18 3ijeB1 VAL 161 HG13 0.03 0.02 -0.20 -0.04 0.97 0.78 3ijeB1 VAL 161 HG23 0.17 -0.04 -0.12 -0.04 0.95 0.92 3ijeB1 SER 162 H -0.03 0.20 0.15 -0.55 8.46 8.23 3ijeB1 SER 162 HA -0.03 0.04 -0.01 -0.75 4.49 3.73 3ijeB1 SER 162 HB2 -0.06 0.06 0.06 -0.04 3.95 3.96 3ijeB1 SER 162 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 3ijeB1 PRO 163 HA -0.17 0.18 0.86 -0.51 4.44 4.80 3ijeB1 PRO 163 HB2 -0.78 -0.04 -0.08 -0.04 2.28 1.34 3ijeB1 PRO 163 HB3 -0.28 0.05 0.00 -0.04 2.02 1.75 3ijeB1 PRO 163 HG2 -0.66 -0.08 -0.07 -0.04 2.03 1.18 3ijeB1 PRO 163 HG3 -0.26 0.18 -0.10 -0.04 2.03 1.81 3ijeB1 PRO 163 HD2 -0.37 -0.02 -0.31 -0.04 3.68 2.95 3ijeB1 PRO 163 HD3 -0.17 0.08 0.03 -0.04 3.65 3.54 3ijeB1 TYR 164 H -0.41 0.14 0.08 -0.55 8.29 7.55 3ijeB1 TYR 164 HA 0.04 0.00 0.48 -0.75 4.56 4.33 3ijeB1 TYR 164 HB2 0.08 0.17 0.21 -0.04 3.06 3.48 3ijeB1 TYR 164 HB3 0.14 -0.06 0.07 -0.04 2.98 3.08 3ijeB1 TYR 164 HD2 0.11 0.07 0.01 -0.04 7.15 7.30 3ijeB1 TYR 164 HE2 -0.13 0.02 -0.05 -0.04 6.85 6.65 3ijeB1 MET 165 H 0.15 0.39 0.21 -0.55 8.47 8.68 3ijeB1 MET 165 HA 0.16 -0.01 0.50 -0.75 4.52 4.43 3ijeB1 MET 165 HB2 0.13 -0.06 0.14 -0.04 2.15 2.32 3ijeB1 MET 165 HB3 0.08 0.06 -0.26 -0.04 2.03 1.87 3ijeB1 MET 165 HG2 0.14 0.06 -0.23 -0.04 2.63 2.55 3ijeB1 MET 165 HG3 0.14 -0.05 0.08 -0.04 2.56 2.69 3ijeB1 MET 165 HE3 0.05 0.01 -0.26 -0.04 2.10 1.87 3ijeB1 TYR 166 H 0.36 0.15 0.07 -0.55 8.29 8.31 3ijeB1 TYR 166 HA 0.04 0.11 0.51 -0.75 4.56 4.46 3ijeB1 TYR 166 HB2 0.05 0.10 0.16 -0.04 3.06 3.33 3ijeB1 TYR 166 HB3 0.06 -0.02 0.13 -0.04 2.98 3.11 3ijeB1 TYR 166 HD2 0.07 0.00 0.03 -0.04 7.15 7.21 3ijeB1 TYR 166 HE2 0.04 -0.04 -0.17 -0.04 6.85 6.64 3ijeB1 ILE 167 H 0.01 0.70 -0.19 -0.55 8.25 8.22 3ijeB1 ILE 167 HA 0.02 -0.04 0.16 -0.75 4.18 3.56 3ijeB1 ILE 167 HB 0.02 -0.21 -0.01 -0.04 1.89 1.65 3ijeB1 ILE 167 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 3ijeB1 ILE 167 HG13 -0.04 0.38 0.16 -0.04 1.21 1.67 3ijeB1 ILE 167 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3ijeB1 ILE 167 HD13 -0.00 -0.07 -0.11 -0.04 0.88 0.66 3ijeB1 SER 168 H 0.04 -0.02 -0.12 -0.55 8.46 7.82 3ijeB1 SER 168 HA 0.03 0.13 0.21 -0.75 4.49 4.10 3ijeB1 SER 168 HB2 -0.00 -0.10 0.07 -0.04 3.95 3.88 3ijeB1 SER 168 HB3 0.01 0.19 0.37 -0.04 3.93 4.46 3ijeB1 PRO 169 HA 0.02 0.06 0.30 -0.51 4.44 4.30 3ijeB1 PRO 169 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 3ijeB1 PRO 169 HB3 0.06 -0.00 0.07 -0.04 2.02 2.10 3ijeB1 PRO 169 HG2 0.16 0.00 0.08 -0.04 2.03 2.24 3ijeB1 PRO 169 HG3 0.14 -0.00 0.02 -0.04 2.03 2.15 3ijeB1 PRO 169 HD2 0.08 0.17 0.10 -0.04 3.68 3.98 3ijeB1 PRO 169 HD3 0.11 0.08 -0.08 -0.04 3.65 3.72 3ijeB1 PRO 170 HA -0.04 0.24 0.66 -0.51 4.44 4.79 3ijeB1 PRO 170 HB2 -0.16 -0.14 0.05 -0.04 2.28 1.99 3ijeB1 PRO 170 HB3 -0.05 0.10 0.12 -0.04 2.02 2.14 3ijeB1 PRO 170 HG2 -0.46 -0.14 -0.04 -0.04 2.03 1.36 3ijeB1 PRO 170 HG3 -0.12 0.09 0.01 -0.04 2.03 1.97 3ijeB1 PRO 170 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 3ijeB1 PRO 170 HD3 0.06 0.12 0.07 -0.04 3.65 3.86 3ijeB1 GLU 171 H -0.06 0.16 0.07 -0.55 8.60 8.23 3ijeB1 GLU 171 HA -0.04 0.19 0.45 -0.75 4.29 4.13 3ijeB1 GLU 171 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.14 3ijeB1 GLU 171 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 3ijeB1 GLU 171 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 3ijeB1 GLU 171 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 3ijeB1 ALA 172 H -0.14 0.04 -0.13 -0.55 8.40 7.62 3ijeB1 ALA 172 HA -0.11 0.10 0.38 -0.75 4.34 3.95 3ijeB1 ALA 172 HB3 -0.23 0.01 0.04 -0.04 1.41 1.19 3ijeB1 LEU 173 H -0.31 0.13 -0.60 -0.55 8.37 7.04 3ijeB1 LEU 173 HA -0.26 0.08 0.21 -0.75 4.35 3.62 3ijeB1 LEU 173 HB2 -0.49 -0.11 0.01 -0.04 1.64 1.01 3ijeB1 LEU 173 HB3 -0.11 0.27 -0.01 -0.04 1.64 1.75 3ijeB1 LEU 173 HG 0.12 0.17 0.00 -0.04 1.64 1.88 3ijeB1 LEU 173 HD13 -0.12 -0.03 0.07 -0.04 0.93 0.80 3ijeB1 LEU 173 HD23 0.37 -0.02 0.03 -0.04 0.89 1.22 3ijeB1 GLU 174 H -0.07 0.47 -0.49 -0.55 8.60 7.96 3ijeB1 GLU 174 HA 0.02 0.06 0.57 -0.75 4.29 4.18 3ijeB1 GLU 174 HB2 -0.02 0.23 0.17 -0.04 2.09 2.42 3ijeB1 GLU 174 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 3ijeB1 GLU 174 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3ijeB1 GLU 174 HG3 0.02 -0.03 0.11 -0.04 2.34 2.41 3ijeB1 ASN 175 H -0.04 0.32 -0.16 -0.55 8.53 8.11 3ijeB1 ASN 175 HA 0.03 0.13 0.69 -0.75 4.76 4.85 3ijeB1 ASN 175 HB2 -0.00 0.01 0.26 -0.04 2.88 3.11 3ijeB1 ASN 175 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 3ijeB1 ASN 175 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 3ijeB1 ASN 175 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3ijeB1 PRO 176 HA 0.02 0.01 0.17 -0.51 4.44 4.13 3ijeB1 PRO 176 HB2 -0.10 -0.09 0.08 -0.04 2.28 2.13 3ijeB1 PRO 176 HB3 -0.20 0.00 0.12 -0.04 2.02 1.90 3ijeB1 PRO 176 HG2 0.03 -0.02 0.00 -0.04 2.03 2.00 3ijeB1 PRO 176 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3ijeB1 PRO 176 HD2 0.05 0.29 -0.27 -0.04 3.68 3.71 3ijeB1 PRO 176 HD3 0.04 0.30 -0.10 -0.04 3.65 3.85 3ijeB1 CYS 177 H -0.12 0.08 0.10 -0.55 8.50 8.00 3ijeB1 CYS 177 HA -0.16 -0.08 0.27 -0.75 4.58 3.86 3ijeB1 CYS 177 HB2 0.01 0.23 -0.29 -0.04 2.97 2.88 3ijeB1 CYS 177 HB3 -0.04 0.05 -0.28 -0.04 2.97 2.65 3ijeB1 TYR 178 H 0.28 0.21 -0.65 -0.55 8.29 7.57 3ijeB1 TYR 178 HA -0.04 0.16 0.50 -0.75 4.56 4.42 3ijeB1 TYR 178 HB2 -0.03 -0.02 0.01 -0.04 3.06 2.97 3ijeB1 TYR 178 HB3 -0.04 0.23 0.00 -0.04 2.98 3.13 3ijeB1 TYR 178 HD2 -0.07 -0.02 -0.12 -0.04 7.15 6.90 3ijeB1 TYR 178 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 3ijeB1 ASP 179 H -0.61 -0.03 -0.31 -0.55 8.40 6.90 3ijeB1 ASP 179 HA -0.75 0.06 0.30 -0.75 4.63 3.48 3ijeB1 ASP 179 HB2 -0.64 -0.03 0.04 -0.04 2.71 2.05 3ijeB1 ASP 179 HB3 -0.33 -0.04 -0.02 -0.04 2.70 2.27 3ijeB1 MET 180 H -0.22 0.19 -0.47 -0.55 8.47 7.42 3ijeB1 MET 180 HA -0.12 0.13 0.87 -0.75 4.52 4.65 3ijeB1 MET 180 HB2 -0.14 0.04 -0.04 -0.04 2.15 1.97 3ijeB1 MET 180 HB3 -0.12 0.02 -0.03 -0.04 2.03 1.86 3ijeB1 MET 180 HG2 -0.18 0.01 -0.09 -0.04 2.63 2.33 3ijeB1 MET 180 HG3 -0.21 -0.18 -0.15 -0.04 2.56 1.97 3ijeB1 MET 180 HE3 -0.65 -0.00 -0.05 -0.04 2.10 1.36 3ijeB1 LYS 181 H -0.07 0.13 0.00 -0.55 8.42 7.93 3ijeB1 LYS 181 HA -0.03 0.05 0.31 -0.75 4.32 3.90 3ijeB1 LYS 181 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 3ijeB1 LYS 181 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 3ijeB1 LYS 181 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3ijeB1 LYS 181 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 3ijeB1 LYS 181 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 3ijeB1 LYS 181 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3ijeB1 LYS 181 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3ijeB1 LYS 181 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3ijeB1 THR 182 H -0.02 0.39 0.09 -0.55 8.28 8.19 3ijeB1 THR 182 HA 0.02 -0.03 0.31 -0.75 4.39 3.93 3ijeB1 THR 182 HB 0.04 0.15 0.11 -0.04 4.32 4.57 3ijeB1 THR 182 HG23 -0.01 0.09 -0.14 -0.04 1.22 1.12 3ijeB1 THR 183 H 0.05 0.21 0.16 -0.55 8.28 8.15 3ijeB1 THR 183 HA 0.04 0.25 0.77 -0.75 4.39 4.70 3ijeB1 THR 183 HB 0.03 -0.04 0.00 -0.04 4.32 4.27 3ijeB1 THR 183 HG23 0.04 0.02 -0.12 -0.04 1.22 1.11 3ijeB1 CYS 184 H 0.05 0.46 0.04 -0.55 8.50 8.50 3ijeB1 CYS 184 HA 0.09 0.11 0.60 -0.75 4.58 4.63 3ijeB1 CYS 184 HB2 0.14 0.28 0.04 -0.04 2.97 3.38 3ijeB1 CYS 184 HB3 0.17 -0.03 -0.22 -0.04 2.97 2.84 3ijeB1 LEU 185 H 0.11 0.27 0.09 -0.55 8.37 8.29 3ijeB1 LEU 185 HA 0.08 0.07 0.40 -0.75 4.35 4.15 3ijeB1 LEU 185 HB2 0.14 0.09 0.04 -0.04 1.64 1.87 3ijeB1 LEU 185 HB3 0.07 -0.04 0.07 -0.04 1.64 1.70 3ijeB1 LEU 185 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 3ijeB1 LEU 185 HD13 0.27 0.10 -0.23 -0.04 0.93 1.03 3ijeB1 LEU 185 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3ijeB1 PRO 186 HA 0.08 0.07 0.59 -0.51 4.44 4.67 3ijeB1 PRO 186 HB2 0.10 0.00 0.01 -0.04 2.28 2.35 3ijeB1 PRO 186 HB3 0.07 0.18 0.27 -0.04 2.02 2.50 3ijeB1 PRO 186 HG2 0.05 -0.03 0.10 -0.04 2.03 2.10 3ijeB1 PRO 186 HG3 0.05 0.12 0.21 -0.04 2.03 2.37 3ijeB1 PRO 186 HD2 0.09 0.05 0.19 -0.04 3.68 3.97 3ijeB1 PRO 186 HD3 0.06 0.09 0.26 -0.04 3.65 4.02 3ijeB1 MET 187 H 0.09 0.13 0.24 -0.55 8.47 8.38 3ijeB1 MET 187 HA -0.04 -0.02 0.52 -0.75 4.52 4.22 3ijeB1 MET 187 HB2 0.08 0.02 0.22 -0.04 2.15 2.43 3ijeB1 MET 187 HB3 0.08 -0.01 0.10 -0.04 2.03 2.15 3ijeB1 MET 187 HG2 0.07 -0.06 -0.20 -0.04 2.63 2.40 3ijeB1 MET 187 HG3 -0.06 -0.09 0.01 -0.04 2.56 2.37 3ijeB1 MET 187 HE3 0.15 -0.05 -0.00 -0.04 2.10 2.16 3ijeB1 PHE 188 H -0.51 -0.07 0.15 -0.55 8.34 7.36 3ijeB1 PHE 188 HA 0.10 0.28 0.97 -0.75 4.62 5.22 3ijeB1 PHE 188 HB2 0.33 -0.03 -0.13 -0.04 3.15 3.27 3ijeB1 PHE 188 HB3 0.17 0.16 -0.18 -0.04 3.06 3.16 3ijeB1 PHE 188 HD2 0.16 0.12 -0.32 -0.04 7.28 7.21 3ijeB1 PHE 188 HE2 0.12 0.06 -0.37 -0.04 7.38 7.14 3ijeB1 PHE 188 HZ 0.05 -0.02 -0.22 -0.04 7.32 7.09 3ijeB1 GLY 189 H -0.34 -0.02 -0.02 -0.55 8.43 7.50 3ijeB1 GLY 189 HA2 0.17 0.02 0.05 -0.51 4.01 3.74 3ijeB1 GLY 189 HA3 0.28 0.20 0.67 -0.51 4.01 4.65 3ijeB1 TYR 190 H 0.51 0.34 0.11 -0.55 8.29 8.71 3ijeB1 TYR 190 HA 0.44 0.24 0.67 -0.75 4.56 5.15 3ijeB1 TYR 190 HB2 0.24 -0.06 -0.03 -0.04 3.06 3.16 3ijeB1 TYR 190 HB3 0.30 -0.08 0.05 -0.04 2.98 3.21 3ijeB1 TYR 190 HD2 0.21 0.01 -0.15 -0.04 7.15 7.18 3ijeB1 TYR 190 HE2 0.15 -0.01 -0.23 -0.04 6.85 6.72 3ijeB1 LYS 191 H 0.11 0.74 0.21 -0.55 8.42 8.92 3ijeB1 LYS 191 HA -0.54 0.32 0.98 -0.75 4.32 4.33 3ijeB1 LYS 191 HB2 -0.37 -0.08 -0.17 -0.04 1.87 1.21 3ijeB1 LYS 191 HB3 -0.36 -0.08 0.10 -0.04 1.79 1.41 3ijeB1 LYS 191 HG2 -0.39 0.14 -0.26 -0.04 1.46 0.91 3ijeB1 LYS 191 HG3 -0.80 0.05 -0.05 -0.04 1.46 0.62 3ijeB1 LYS 191 HD2 -0.36 -0.08 -0.10 -0.04 1.69 1.11 3ijeB1 LYS 191 HD3 -0.25 0.06 -0.10 -0.04 1.68 1.35 3ijeB1 LYS 191 HE2 -0.23 0.03 -0.09 -0.04 2.99 2.66 3ijeB1 LYS 191 HE3 -1.46 -0.11 -0.12 -0.04 2.99 1.27 3ijeB1 HIS 192 H -0.45 0.47 0.17 -0.55 8.41 8.05 3ijeB1 HIS 192 HA -0.05 -0.01 0.83 -0.75 4.63 4.65 3ijeB1 HIS 192 HB2 -0.05 -0.09 -0.02 -0.04 3.26 3.06 3ijeB1 HIS 192 HB3 -0.14 0.03 0.09 -0.04 3.20 3.14 3ijeB1 HIS 192 HD2 -0.01 0.01 -0.29 -0.04 6.97 6.64 3ijeB1 HIS 192 HE1 0.20 0.07 -0.21 -0.04 7.75 7.76 3ijeB1 VAL 193 H -0.28 0.35 0.30 -0.55 8.24 8.07 3ijeB1 VAL 193 HA -0.18 0.20 0.78 -0.75 4.13 4.17 3ijeB1 VAL 193 HB 0.15 -0.06 -0.01 -0.04 2.12 2.16 3ijeB1 VAL 193 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.67 3ijeB1 VAL 193 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 3ijeB1 LEU 194 H -0.27 0.47 0.30 -0.55 8.37 8.32 3ijeB1 LEU 194 HA -0.10 0.19 0.97 -0.75 4.35 4.65 3ijeB1 LEU 194 HB2 -0.09 -0.00 -0.07 -0.04 1.64 1.44 3ijeB1 LEU 194 HB3 0.00 -0.18 0.16 -0.04 1.64 1.58 3ijeB1 LEU 194 HG 0.04 0.22 -0.12 -0.04 1.64 1.74 3ijeB1 LEU 194 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3ijeB1 LEU 194 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 3ijeB1 THR 195 H 0.09 0.13 0.14 -0.55 8.28 8.09 3ijeB1 THR 195 HA 0.33 0.13 0.67 -0.75 4.39 4.76 3ijeB1 THR 195 HB 0.04 0.16 -0.03 -0.04 4.32 4.46 3ijeB1 THR 195 HG23 0.22 0.02 0.03 -0.04 1.22 1.46 3ijeB1 LEU 196 H -0.02 0.70 0.18 -0.55 8.37 8.69 3ijeB1 LEU 196 HA 0.03 0.05 -0.16 -0.75 4.35 3.52 3ijeB1 LEU 196 HB2 -0.11 0.19 0.09 -0.04 1.64 1.77 3ijeB1 LEU 196 HB3 -0.04 -0.06 -0.19 -0.04 1.64 1.31 3ijeB1 LEU 196 HG -0.19 0.00 -0.11 -0.04 1.64 1.30 3ijeB1 LEU 196 HD13 -0.65 -0.02 -0.39 -0.04 0.93 -0.17 3ijeB1 LEU 196 HD23 -0.02 -0.03 -0.36 -0.04 0.89 0.45 3ijeB1 THR 197 H 0.03 0.43 0.39 -0.55 8.28 8.58 3ijeB1 THR 197 HA 0.01 0.18 0.92 -0.75 4.39 4.74 3ijeB1 THR 197 HB 0.01 0.12 0.08 -0.04 4.32 4.50 3ijeB1 THR 197 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 3ijeB1 ASP 198 H -0.00 0.18 0.17 -0.55 8.40 8.20 3ijeB1 ASP 198 HA -0.01 0.21 0.94 -0.75 4.63 5.02 3ijeB1 ASP 198 HB2 -0.01 0.09 0.25 -0.04 2.71 2.99 3ijeB1 ASP 198 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 3ijeB1 GLN 199 H -0.00 0.08 -0.15 -0.55 8.47 7.86 3ijeB1 GLN 199 HA -0.01 0.13 0.71 -0.75 4.36 4.44 3ijeB1 GLN 199 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 3ijeB1 GLN 199 HB3 -0.00 0.02 0.21 -0.04 2.02 2.21 3ijeB1 GLN 199 HG2 -0.01 -0.15 0.04 -0.04 2.40 2.23 3ijeB1 GLN 199 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 3ijeB1 GLN 199 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 3ijeB1 GLN 199 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 3ijeB1 VAL 200 H -0.02 0.50 0.02 -0.55 8.24 8.19 3ijeB1 VAL 200 HA -0.01 0.10 0.24 -0.75 4.13 3.70 3ijeB1 VAL 200 HB -0.04 0.01 0.11 -0.04 2.12 2.16 3ijeB1 VAL 200 HG13 -0.07 -0.02 -0.40 -0.04 0.97 0.43 3ijeB1 VAL 200 HG23 -0.07 0.06 0.02 -0.04 0.95 0.93 3ijeB1 THR 201 H -0.01 0.12 -0.24 -0.55 8.28 7.60 3ijeB1 THR 201 HA -0.01 0.05 0.38 -0.75 4.39 4.05 3ijeB1 THR 201 HB -0.02 0.01 0.10 -0.04 4.32 4.37 3ijeB1 THR 201 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 3ijeB1 ARG 202 H 0.00 0.41 -0.26 -0.55 8.46 8.06 3ijeB1 ARG 202 HA -0.04 0.04 0.41 -0.75 4.34 3.99 3ijeB1 ARG 202 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.93 3ijeB1 ARG 202 HB3 -0.01 0.10 0.01 -0.04 1.80 1.85 3ijeB1 ARG 202 HG2 -0.06 -0.05 0.14 -0.04 1.67 1.65 3ijeB1 ARG 202 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 3ijeB1 ARG 202 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 3ijeB1 ARG 202 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 3ijeB1 PHE 203 H 0.11 0.38 -0.28 -0.55 8.34 7.99 3ijeB1 PHE 203 HA -0.14 0.04 0.54 -0.75 4.62 4.31 3ijeB1 PHE 203 HB2 -0.08 0.01 0.07 -0.04 3.15 3.11 3ijeB1 PHE 203 HB3 -0.11 0.12 0.20 -0.04 3.06 3.23 3ijeB1 PHE 203 HD2 -0.12 0.10 -0.20 -0.04 7.28 7.02 3ijeB1 PHE 203 HE2 -0.10 0.14 -0.10 -0.04 7.38 7.29 3ijeB1 PHE 203 HZ -0.45 -0.05 -0.06 -0.04 7.32 6.72 3ijeB1 ASN 204 H 0.11 0.23 -0.00 -0.55 8.53 8.32 3ijeB1 ASN 204 HA -0.11 0.14 0.45 -0.75 4.76 4.50 3ijeB1 ASN 204 HB2 -0.05 0.06 0.17 -0.04 2.88 3.02 3ijeB1 ASN 204 HB3 -0.08 0.06 0.14 -0.04 2.79 2.87 3ijeB1 ASN 204 HD21 -0.04 -0.34 0.05 -0.04 7.03 6.67 3ijeB1 ASN 204 HD22 -0.06 0.00 0.12 -0.04 7.74 7.76 3ijeB1 GLU 205 H -0.09 0.19 -0.33 -0.55 8.60 7.82 3ijeB1 GLU 205 HA -0.11 0.05 0.42 -0.75 4.29 3.89 3ijeB1 GLU 205 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 3ijeB1 GLU 205 HB3 -0.09 0.13 0.16 -0.04 1.99 2.14 3ijeB1 GLU 205 HG2 -0.08 0.02 -0.13 -0.04 2.34 2.11 3ijeB1 GLU 205 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.24 3ijeB1 GLU 206 H -0.23 0.52 -0.08 -0.55 8.60 8.27 3ijeB1 GLU 206 HA -0.19 0.04 0.40 -0.75 4.29 3.78 3ijeB1 GLU 206 HB2 -0.36 0.07 0.15 -0.04 2.09 1.91 3ijeB1 GLU 206 HB3 -0.27 -0.05 -0.04 -0.04 1.99 1.58 3ijeB1 GLU 206 HG2 -0.13 0.12 0.11 -0.04 2.34 2.40 3ijeB1 GLU 206 HG3 -0.14 -0.03 -0.02 -0.04 2.34 2.12 3ijeB1 VAL 207 H -0.60 0.61 -0.06 -0.55 8.24 7.64 3ijeB1 VAL 207 HA -0.73 -0.04 0.39 -0.75 4.13 3.00 3ijeB1 VAL 207 HB -1.15 -0.04 0.02 -0.04 2.12 0.90 3ijeB1 VAL 207 HG13 -0.40 0.08 -0.02 -0.04 0.97 0.59 3ijeB1 VAL 207 HG23 -0.42 -0.02 -0.15 -0.04 0.95 0.32 3ijeB1 LYS 208 H -0.26 0.32 -0.48 -0.55 8.42 7.45 3ijeB1 LYS 208 HA -0.13 0.04 0.48 -0.75 4.32 3.96 3ijeB1 LYS 208 HB2 -0.16 0.23 0.19 -0.04 1.87 2.10 3ijeB1 LYS 208 HB3 -0.10 0.00 0.00 -0.04 1.79 1.65 3ijeB1 LYS 208 HG2 -0.15 -0.03 0.08 -0.04 1.46 1.31 3ijeB1 LYS 208 HG3 -0.11 -0.06 0.04 -0.04 1.46 1.29 3ijeB1 LYS 208 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.62 3ijeB1 LYS 208 HD3 0.00 0.05 0.13 -0.04 1.68 1.82 3ijeB1 LYS 208 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 3ijeB1 LYS 208 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 3ijeB1 LYS 209 H -0.17 0.26 -0.21 -0.55 8.42 7.75 3ijeB1 LYS 209 HA -0.06 0.01 0.56 -0.75 4.32 4.08 3ijeB1 LYS 209 HB2 -0.13 0.17 0.14 -0.04 1.87 2.01 3ijeB1 LYS 209 HB3 -0.08 -0.09 0.03 -0.04 1.79 1.61 3ijeB1 LYS 209 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.33 3ijeB1 LYS 209 HG3 -0.10 0.18 0.08 -0.04 1.46 1.58 3ijeB1 LYS 209 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3ijeB1 LYS 209 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 3ijeB1 LYS 209 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3ijeB1 LYS 209 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.81 3ijeB1 GLN 210 H -0.17 0.22 -0.35 -0.55 8.47 7.63 3ijeB1 GLN 210 HA -0.07 -0.01 0.31 -0.75 4.36 3.84 3ijeB1 GLN 210 HB2 -0.13 0.18 0.05 -0.04 2.15 2.20 3ijeB1 GLN 210 HB3 -0.01 -0.10 0.01 -0.04 2.02 1.88 3ijeB1 GLN 210 HG2 -0.27 0.23 0.00 -0.04 2.40 2.32 3ijeB1 GLN 210 HG3 -0.20 -0.10 -0.05 -0.04 2.39 2.00 3ijeB1 GLN 210 HE21 -0.12 -0.02 -0.06 -0.04 6.97 6.73 3ijeB1 GLN 210 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 3ijeB1 SER 211 H 0.01 0.21 0.18 -0.55 8.46 8.31 3ijeB1 SER 211 HA 0.03 0.07 0.50 -0.75 4.49 4.34 3ijeB1 SER 211 HB2 0.05 -0.02 0.09 -0.04 3.95 4.02 3ijeB1 SER 211 HB3 0.02 0.16 0.03 -0.04 3.93 4.10 3ijeB1 VAL 212 H 0.06 0.10 0.13 -0.55 8.24 7.97 3ijeB1 VAL 212 HA 0.14 0.09 0.40 -0.75 4.13 4.01 3ijeB1 VAL 212 HB 0.09 0.11 -0.28 -0.04 2.12 2.00 3ijeB1 VAL 212 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.70 3ijeB1 VAL 212 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 3ijeB1 SER 213 H 0.15 0.53 0.27 -0.55 8.46 8.87 3ijeB1 SER 213 HA 0.14 0.26 0.72 -0.75 4.49 4.86 3ijeB1 SER 213 HB2 0.27 0.10 -0.09 -0.04 3.95 4.18 3ijeB1 SER 213 HB3 0.01 -0.15 0.01 -0.04 3.93 3.76 3ijeB1 ARG 214 H 0.07 0.35 0.16 -0.55 8.46 8.50 3ijeB1 ARG 214 HA 0.10 -0.04 0.95 -0.75 4.34 4.60 3ijeB1 ARG 214 HB2 0.00 0.05 -0.17 -0.04 1.90 1.74 3ijeB1 ARG 214 HB3 -0.02 0.01 0.01 -0.04 1.80 1.77 3ijeB1 ARG 214 HG2 0.12 0.07 -0.19 -0.04 1.67 1.62 3ijeB1 ARG 214 HG3 0.02 -0.04 0.07 -0.04 1.67 1.67 3ijeB1 ARG 214 HD2 -0.21 0.02 -0.04 -0.04 3.22 2.95 3ijeB1 ARG 214 HD3 -0.25 -0.10 -0.04 -0.04 3.22 2.80 3ijeB1 ASN 215 H 0.13 0.19 0.17 -0.55 8.53 8.48 3ijeB1 ASN 215 HA 0.20 0.16 0.88 -0.75 4.76 5.24 3ijeB1 ASN 215 HB2 0.11 0.08 -0.01 -0.04 2.88 3.02 3ijeB1 ASN 215 HB3 0.08 0.03 -0.09 -0.04 2.79 2.77 3ijeB1 ASN 215 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.92 3ijeB1 ASN 215 HD22 0.05 0.06 -0.13 -0.04 7.74 7.68 3ijeB1 ARG 216 H 0.10 0.34 0.18 -0.55 8.46 8.54 3ijeB1 ARG 216 HA 0.06 0.01 0.50 -0.75 4.34 4.15 3ijeB1 ARG 216 HB2 -0.89 -0.07 0.07 -0.04 1.90 0.97 3ijeB1 ARG 216 HB3 -0.18 0.25 0.17 -0.04 1.80 1.99 3ijeB1 ARG 216 HG2 -0.13 -0.05 -0.07 -0.04 1.67 1.37 3ijeB1 ARG 216 HG3 -0.38 -0.07 0.04 -0.04 1.67 1.22 3ijeB1 ARG 216 HD2 -0.20 0.21 -0.00 -0.04 3.22 3.19 3ijeB1 ARG 216 HD3 -0.17 -0.07 -0.01 -0.04 3.22 2.93 3ijeB1 ASP 217 H 0.10 0.11 -0.00 -0.55 8.40 8.06 3ijeB1 ASP 217 HA 0.06 0.08 0.53 -0.75 4.63 4.54 3ijeB1 ASP 217 HB2 0.22 0.09 0.09 -0.04 2.71 3.07 3ijeB1 ASP 217 HB3 0.25 0.03 -0.01 -0.04 2.70 2.93 3ijeB1 ALA 218 H 0.03 0.09 0.14 -0.55 8.40 8.11 3ijeB1 ALA 218 HA 0.02 0.08 0.34 -0.75 4.34 4.02 3ijeB1 ALA 218 HB3 0.00 -0.01 0.11 -0.04 1.41 1.46 3ijeB1 PRO 219 HA -0.17 0.12 0.14 -0.51 4.44 4.02 3ijeB1 PRO 219 HB2 -1.38 -0.01 -0.25 -0.04 2.28 0.60 3ijeB1 PRO 219 HB3 -0.41 -0.02 -0.38 -0.04 2.02 1.16 3ijeB1 PRO 219 HG2 -0.17 0.07 -0.04 -0.04 2.03 1.85 3ijeB1 PRO 219 HG3 -0.14 0.04 -0.04 -0.04 2.03 1.85 3ijeB1 PRO 219 HD2 -0.07 0.09 -0.01 -0.04 3.68 3.65 3ijeB1 PRO 219 HD3 -0.04 0.07 0.15 -0.04 3.65 3.79 3ijeB1 GLU 220 H -0.16 0.31 0.20 -0.55 8.60 8.40 3ijeB1 GLU 220 HA -0.00 0.28 0.82 -0.75 4.29 4.63 3ijeB1 GLU 220 HB2 0.21 -0.01 0.05 -0.04 2.09 2.30 3ijeB1 GLU 220 HB3 0.19 -0.17 0.06 -0.04 1.99 2.03 3ijeB1 GLU 220 HG2 0.03 0.21 -0.27 -0.04 2.34 2.27 3ijeB1 GLU 220 HG3 0.03 0.15 -0.09 -0.04 2.34 2.39 3ijeB1 GLY 221 H 0.21 0.13 0.14 -0.55 8.43 8.36 3ijeB1 GLY 221 HA2 0.04 0.20 0.49 -0.51 4.01 4.23 3ijeB1 GLY 221 HA3 0.31 0.03 0.42 -0.51 4.01 4.26 3ijeB1 GLY 222 H -0.02 0.30 -0.31 -0.55 8.43 7.86 3ijeB1 GLY 222 HA2 -1.05 0.07 0.29 -0.51 4.01 2.81 3ijeB1 GLY 222 HA3 -0.11 0.15 0.23 -0.51 4.01 3.77 3ijeB1 PHE 223 H -0.07 0.16 -0.24 -0.55 8.34 7.63 3ijeB1 PHE 223 HA -0.23 0.10 0.27 -0.75 4.62 4.00 3ijeB1 PHE 223 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.09 3ijeB1 PHE 223 HB3 -0.07 0.07 -0.01 -0.04 3.06 3.02 3ijeB1 PHE 223 HD2 -0.21 -0.05 -0.11 -0.04 7.28 6.87 3ijeB1 PHE 223 HE2 -0.20 -0.01 -0.06 -0.04 7.38 7.07 3ijeB1 PHE 223 HZ -0.54 0.01 -0.07 -0.04 7.32 6.69 3ijeB1 ASP 224 H 0.18 0.16 -0.27 -0.55 8.40 7.93 3ijeB1 ASP 224 HA -0.05 0.10 0.54 -0.75 4.63 4.46 3ijeB1 ASP 224 HB2 0.16 0.13 0.09 -0.04 2.71 3.05 3ijeB1 ASP 224 HB3 -0.03 -0.00 -0.10 -0.04 2.70 2.52 3ijeB1 ALA 225 H -0.09 0.23 -0.18 -0.55 8.40 7.81 3ijeB1 ALA 225 HA -0.71 -0.00 0.28 -0.75 4.34 3.14 3ijeB1 ALA 225 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 3ijeB1 ILE 226 H -0.19 0.66 -0.04 -0.55 8.25 8.12 3ijeB1 ILE 226 HA -0.15 0.07 0.26 -0.75 4.18 3.60 3ijeB1 ILE 226 HB -0.26 -0.05 0.03 -0.04 1.89 1.57 3ijeB1 ILE 226 HG12 -0.38 0.05 -0.09 -0.04 1.49 1.03 3ijeB1 ILE 226 HG13 -0.47 0.02 -0.11 -0.04 1.21 0.61 3ijeB1 ILE 226 HG23 -0.30 0.02 -0.19 -0.04 0.93 0.42 3ijeB1 ILE 226 HD13 -1.08 -0.01 -0.15 -0.04 0.88 -0.40 3ijeB1 MET 227 H -0.17 0.48 -0.29 -0.55 8.47 7.95 3ijeB1 MET 227 HA -0.14 0.07 0.39 -0.75 4.52 4.08 3ijeB1 MET 227 HB2 -0.10 -0.03 0.09 -0.04 2.15 2.06 3ijeB1 MET 227 HB3 -0.15 0.09 0.19 -0.04 2.03 2.12 3ijeB1 MET 227 HG2 -0.04 -0.11 -0.08 -0.04 2.63 2.36 3ijeB1 MET 227 HG3 -0.09 0.02 -0.32 -0.04 2.56 2.12 3ijeB1 MET 227 HE3 -0.08 0.01 -0.19 -0.04 2.10 1.81 3ijeB1 GLN 228 H -0.30 0.67 -0.09 -0.55 8.47 8.21 3ijeB1 GLN 228 HA -0.13 0.01 0.34 -0.75 4.36 3.83 3ijeB1 GLN 228 HB2 -0.46 0.07 0.00 -0.04 2.15 1.73 3ijeB1 GLN 228 HB3 -0.02 -0.06 -0.10 -0.04 2.02 1.80 3ijeB1 GLN 228 HG2 -0.57 0.10 -0.03 -0.04 2.40 1.86 3ijeB1 GLN 228 HG3 -0.89 -0.09 -0.10 -0.04 2.39 1.27 3ijeB1 GLN 228 HE21 0.04 0.28 0.11 -0.04 6.97 7.36 3ijeB1 GLN 228 HE22 -0.08 0.02 -0.16 -0.04 7.69 7.42 3ijeB1 ALA 229 H -0.30 0.69 -0.16 -0.55 8.40 8.08 3ijeB1 ALA 229 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 3ijeB1 ALA 229 HB3 -0.09 -0.00 -0.07 -0.04 1.41 1.21 3ijeB1 THR 230 H -0.09 0.29 -0.54 -0.55 8.28 7.39 3ijeB1 THR 230 HA -0.04 0.07 0.34 -0.75 4.39 4.00 3ijeB1 THR 230 HB -0.11 0.12 0.12 -0.04 4.32 4.41 3ijeB1 THR 230 HG23 -0.15 -0.04 -0.34 -0.04 1.22 0.65 3ijeB1 VAL 231 H -0.05 0.30 -0.11 -0.55 8.24 7.83 3ijeB1 VAL 231 HA -0.03 0.23 0.57 -0.75 4.13 4.15 3ijeB1 VAL 231 HB -0.05 -0.07 0.05 -0.04 2.12 2.01 3ijeB1 VAL 231 HG13 -0.06 0.05 -0.06 -0.04 0.97 0.86 3ijeB1 VAL 231 HG23 -0.06 0.07 -0.23 -0.04 0.95 0.69 3ijeB1 CYS 232 H -0.01 0.57 -0.12 -0.55 8.50 8.39 3ijeB1 CYS 232 HA -0.02 0.07 0.79 -0.75 4.58 4.66 3ijeB1 CYS 232 HB2 -0.03 0.22 0.18 -0.04 2.97 3.30 3ijeB1 CYS 232 HB3 -0.05 -0.11 0.21 -0.04 2.97 2.98 3ijeB1 ASP 233 H 0.03 0.46 -0.47 -0.55 8.40 7.87 3ijeB1 ASP 233 HA 0.21 0.06 0.16 -0.75 4.63 4.30 3ijeB1 ASP 233 HB2 0.18 0.06 0.02 -0.04 2.71 2.93 3ijeB1 ASP 233 HB3 0.21 0.21 0.02 -0.04 2.70 3.10 3ijeB1 GLU 234 H -0.01 0.03 -0.31 -0.55 8.60 7.76 3ijeB1 GLU 234 HA -0.02 0.19 0.62 -0.75 4.29 4.33 3ijeB1 GLU 234 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 3ijeB1 GLU 234 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.87 3ijeB1 GLU 234 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 3ijeB1 GLU 234 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 3ijeB1 LYS 235 H -0.09 0.03 -0.16 -0.55 8.42 7.65 3ijeB1 LYS 235 HA -0.13 0.09 0.40 -0.75 4.32 3.93 3ijeB1 LYS 235 HB2 -0.14 -0.06 0.15 -0.04 1.87 1.77 3ijeB1 LYS 235 HB3 -0.42 0.01 -0.09 -0.04 1.79 1.25 3ijeB1 LYS 235 HG2 -0.07 -0.05 -0.02 -0.04 1.46 1.28 3ijeB1 LYS 235 HG3 -0.07 0.07 0.01 -0.04 1.46 1.43 3ijeB1 LYS 235 HD2 -0.10 -0.02 -0.07 -0.04 1.69 1.46 3ijeB1 LYS 235 HD3 -0.20 0.02 -0.03 -0.04 1.68 1.43 3ijeB1 LYS 235 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 3ijeB1 LYS 235 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3ijeB1 ILE 236 H -0.27 0.54 0.00 -0.55 8.25 7.98 3ijeB1 ILE 236 HA -0.27 0.01 0.39 -0.75 4.18 3.56 3ijeB1 ILE 236 HB -0.51 0.07 -0.02 -0.04 1.89 1.39 3ijeB1 ILE 236 HG12 -0.76 0.03 -0.02 -0.04 1.49 0.70 3ijeB1 ILE 236 HG13 -0.56 -0.06 -0.07 -0.04 1.21 0.48 3ijeB1 ILE 236 HG23 -1.43 -0.00 -0.22 -0.04 0.93 -0.76 3ijeB1 ILE 236 HD13 -0.19 -0.04 -0.06 -0.04 0.88 0.55 3ijeB1 GLY 237 H -0.23 0.19 -0.40 -0.55 8.43 7.45 3ijeB1 GLY 237 HA2 -0.08 0.15 0.19 -0.51 4.01 3.76 3ijeB1 GLY 237 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 3ijeB1 TRP 238 H -0.16 0.05 0.01 -0.55 7.97 7.32 3ijeB1 TRP 238 HA -0.10 -0.02 0.41 -0.75 4.62 4.15 3ijeB1 TRP 238 HB2 -0.26 -0.01 0.03 -0.04 3.23 2.94 3ijeB1 TRP 238 HB3 -0.77 0.16 -0.01 -0.04 3.23 2.57 3ijeB1 TRP 238 HD1 -0.18 -0.12 0.00 -0.04 7.22 6.87 3ijeB1 TRP 238 HE1 -0.22 0.36 -0.03 -0.04 10.20 10.27 3ijeB1 TRP 238 HE3 -0.15 0.05 -0.08 -0.04 7.59 7.37 3ijeB1 TRP 238 HZ2 -0.17 -0.03 -0.22 -0.04 7.44 6.98 3ijeB1 TRP 238 HZ3 0.12 -0.01 -0.18 -0.04 7.13 7.01 3ijeB1 TRP 238 HH2 0.10 -0.01 -0.25 -0.04 7.19 6.99 3ijeB1 ARG 239 H 0.25 0.05 0.05 -0.55 8.46 8.26 3ijeB1 ARG 239 HA 0.10 0.08 0.51 -0.75 4.34 4.28 3ijeB1 ARG 239 HB2 0.16 0.03 -0.21 -0.04 1.90 1.84 3ijeB1 ARG 239 HB3 0.07 -0.12 -0.06 -0.04 1.80 1.65 3ijeB1 ARG 239 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.61 3ijeB1 ARG 239 HG3 0.08 0.08 -0.04 -0.04 1.67 1.74 3ijeB1 ARG 239 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 3ijeB1 ARG 239 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 3ijeB1 ASN 240 H 0.08 0.02 0.05 -0.55 8.53 8.13 3ijeB1 ASN 240 HA 0.14 0.23 0.61 -0.75 4.76 5.00 3ijeB1 ASN 240 HB2 0.05 -0.12 0.17 -0.04 2.88 2.93 3ijeB1 ASN 240 HB3 0.06 0.04 0.01 -0.04 2.79 2.85 3ijeB1 ASN 240 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 3ijeB1 ASN 240 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 3ijeB1 ASP 241 H 0.03 0.03 0.03 -0.55 8.40 7.93 3ijeB1 ASP 241 HA 0.07 0.13 0.61 -0.75 4.63 4.69 3ijeB1 ASP 241 HB2 -0.04 -0.05 0.22 -0.04 2.71 2.80 3ijeB1 ASP 241 HB3 -0.06 0.06 0.14 -0.04 2.70 2.79 3ijeB1 ALA 242 H -0.01 0.61 -0.00 -0.55 8.40 8.45 3ijeB1 ALA 242 HA -0.42 0.13 0.30 -0.75 4.34 3.59 3ijeB1 ALA 242 HB3 0.04 -0.00 -0.28 -0.04 1.41 1.12 3ijeB1 SER 243 H 0.08 0.71 0.33 -0.55 8.46 9.03 3ijeB1 SER 243 HA -0.15 0.20 0.67 -0.75 4.49 4.46 3ijeB1 SER 243 HB2 0.25 -0.04 0.14 -0.04 3.95 4.25 3ijeB1 SER 243 HB3 0.16 0.00 -0.03 -0.04 3.93 4.02 3ijeB1 HIS 244 H -0.15 0.33 0.27 -0.55 8.41 8.32 3ijeB1 HIS 244 HA 0.23 0.08 0.86 -0.75 4.63 5.04 3ijeB1 HIS 244 HB2 -0.37 0.15 0.41 -0.04 3.26 3.42 3ijeB1 HIS 244 HB3 -1.04 -0.12 0.01 -0.04 3.20 2.01 3ijeB1 HIS 244 HD2 0.32 -0.14 -0.38 -0.04 6.97 6.72 3ijeB1 HIS 244 HE1 -0.01 0.00 0.05 -0.04 7.75 7.75 3ijeB1 LEU 245 H 0.38 0.74 0.34 -0.55 8.37 9.28 3ijeB1 LEU 245 HA 0.11 0.27 1.04 -0.75 4.35 5.01 3ijeB1 LEU 245 HB2 0.19 -0.06 0.24 -0.04 1.64 1.96 3ijeB1 LEU 245 HB3 0.14 -0.07 0.01 -0.04 1.64 1.67 3ijeB1 LEU 245 HG 0.17 0.09 -0.11 -0.04 1.64 1.76 3ijeB1 LEU 245 HD13 0.18 -0.03 -0.09 -0.04 0.93 0.95 3ijeB1 LEU 245 HD23 0.18 0.01 -0.40 -0.04 0.89 0.64 3ijeB1 LEU 246 H 0.07 0.78 0.11 -0.55 8.37 8.79 3ijeB1 LEU 246 HA 0.39 0.22 0.92 -0.75 4.35 5.12 3ijeB1 LEU 246 HB2 0.12 0.05 -0.18 -0.04 1.64 1.59 3ijeB1 LEU 246 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 3ijeB1 LEU 246 HG 0.13 -0.07 -0.22 -0.04 1.64 1.44 3ijeB1 LEU 246 HD13 0.45 0.05 -0.16 -0.04 0.93 1.22 3ijeB1 LEU 246 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 3ijeB1 VAL 247 H 0.14 0.44 0.04 -0.55 8.24 8.31 3ijeB1 VAL 247 HA 0.01 0.07 0.57 -0.75 4.13 4.02 3ijeB1 VAL 247 HB -0.20 -0.04 0.13 -0.04 2.12 1.97 3ijeB1 VAL 247 HG13 -0.23 -0.02 -0.19 -0.04 0.97 0.48 3ijeB1 VAL 247 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 3ijeB1 PHE 248 H 0.08 0.85 0.48 -0.55 8.34 9.20 3ijeB1 PHE 248 HA -0.01 0.31 0.90 -0.75 4.62 5.07 3ijeB1 PHE 248 HB2 -0.10 0.02 -0.02 -0.04 3.15 3.01 3ijeB1 PHE 248 HB3 -0.16 0.10 0.20 -0.04 3.06 3.16 3ijeB1 PHE 248 HD2 0.10 0.02 -0.09 -0.04 7.28 7.27 3ijeB1 PHE 248 HE2 -0.39 -0.07 -0.11 -0.04 7.38 6.78 3ijeB1 PHE 248 HZ 0.00 -0.14 -0.10 -0.04 7.32 7.04 3ijeB1 THR 249 H -0.25 0.64 0.38 -0.55 8.28 8.51 3ijeB1 THR 249 HA -0.16 0.39 1.14 -0.75 4.39 5.01 3ijeB1 THR 249 HB -0.04 0.01 0.06 -0.04 4.32 4.31 3ijeB1 THR 249 HG23 -0.26 0.01 -0.19 -0.04 1.22 0.75 3ijeB1 THR 250 H -0.19 0.50 0.29 -0.55 8.28 8.33 3ijeB1 THR 250 HA -0.11 0.09 0.78 -0.75 4.39 4.39 3ijeB1 THR 250 HB -0.04 0.03 -0.02 -0.04 4.32 4.25 3ijeB1 THR 250 HG23 -0.18 0.03 -0.12 -0.04 1.22 0.91 3ijeB1 ASP 251 H -0.00 0.14 0.18 -0.55 8.40 8.16 3ijeB1 ASP 251 HA 0.04 0.06 0.92 -0.75 4.63 4.90 3ijeB1 ASP 251 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 3ijeB1 ASP 251 HB3 0.02 0.07 -0.02 -0.04 2.70 2.72 3ijeB1 ALA 252 H 0.10 0.10 0.02 -0.55 8.40 8.07 3ijeB1 ALA 252 HA 0.07 0.18 0.86 -0.75 4.34 4.70 3ijeB1 ALA 252 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 3ijeB1 LYS 253 H 0.03 0.11 0.06 -0.55 8.42 8.08 3ijeB1 LYS 253 HA 0.01 0.11 0.56 -0.75 4.32 4.25 3ijeB1 LYS 253 HB2 -0.06 -0.03 -0.05 -0.04 1.87 1.69 3ijeB1 LYS 253 HB3 -0.08 0.01 0.08 -0.04 1.79 1.76 3ijeB1 LYS 253 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 3ijeB1 LYS 253 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3ijeB1 LYS 253 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 3ijeB1 LYS 253 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3ijeB1 LYS 253 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 3ijeB1 LYS 253 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 3ijeB1 THR 254 H -0.13 0.27 0.15 -0.55 8.28 8.02 3ijeB1 THR 254 HA -0.20 -0.05 1.01 -0.75 4.39 4.40 3ijeB1 THR 254 HB 0.02 0.03 -0.10 -0.04 4.32 4.22 3ijeB1 THR 254 HG23 -0.43 0.00 -0.03 -0.04 1.22 0.72 3ijeB1 HIS 255 H -0.46 0.49 0.17 -0.55 8.41 8.06 3ijeB1 HIS 255 HA -0.34 0.08 0.57 -0.75 4.63 4.19 3ijeB1 HIS 255 HB2 -1.13 -0.06 -0.06 -0.04 3.26 1.97 3ijeB1 HIS 255 HB3 -1.33 0.02 -0.03 -0.04 3.20 1.81 3ijeB1 HIS 255 HD2 -0.38 -0.14 -0.25 -0.04 6.97 6.15 3ijeB1 HIS 255 HE1 0.10 0.04 -0.07 -0.04 7.75 7.78 3ijeB1 ILE 256 H -0.13 0.15 0.20 -0.55 8.25 7.92 3ijeB1 ILE 256 HA -0.02 0.20 0.78 -0.75 4.18 4.39 3ijeB1 ILE 256 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 3ijeB1 ILE 256 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 3ijeB1 ILE 256 HG13 0.05 0.15 -0.22 -0.04 1.21 1.15 3ijeB1 ILE 256 HG23 -0.08 0.05 -0.14 -0.04 0.93 0.71 3ijeB1 ILE 256 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 3ijeB1 ALA 257 H 0.13 0.17 0.04 -0.55 8.40 8.19 3ijeB1 ALA 257 HA 0.22 0.02 0.36 -0.75 4.34 4.18 3ijeB1 ALA 257 HB3 0.10 0.01 -0.15 -0.04 1.41 1.33 3ijeB1 LEU 258 H 0.13 0.13 0.16 -0.55 8.37 8.24 3ijeB1 LEU 258 HA 0.08 0.06 0.34 -0.75 4.35 4.06 3ijeB1 LEU 258 HB2 0.06 0.28 0.38 -0.04 1.64 2.32 3ijeB1 LEU 258 HB3 0.05 0.01 0.13 -0.04 1.64 1.79 3ijeB1 LEU 258 HG 0.06 -0.13 -0.39 -0.04 1.64 1.14 3ijeB1 LEU 258 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 3ijeB1 LEU 258 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 3ijeB1 ASP 259 H 0.13 0.48 -0.35 -0.55 8.40 8.11 3ijeB1 ASP 259 HA 0.09 0.13 0.59 -0.75 4.63 4.68 3ijeB1 ASP 259 HB2 0.07 0.08 0.17 -0.04 2.71 2.99 3ijeB1 ASP 259 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 3ijeB1 GLY 260 H 0.25 0.03 -0.09 -0.55 8.43 8.07 3ijeB1 GLY 260 HA2 0.19 0.02 0.24 -0.51 4.01 3.95 3ijeB1 GLY 260 HA3 0.05 0.08 0.27 -0.51 4.01 3.90 3ijeB1 ARG 261 H 0.07 0.26 -0.70 -0.55 8.46 7.53 3ijeB1 ARG 261 HA 0.02 0.08 0.17 -0.75 4.34 3.86 3ijeB1 ARG 261 HB2 0.03 0.00 0.04 -0.04 1.90 1.93 3ijeB1 ARG 261 HB3 0.03 0.05 0.04 -0.04 1.80 1.89 3ijeB1 ARG 261 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 3ijeB1 ARG 261 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.58 3ijeB1 ARG 261 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3ijeB1 ARG 261 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 3ijeB1 LEU 262 H 0.04 0.38 -0.05 -0.55 8.37 8.20 3ijeB1 LEU 262 HA -0.01 0.08 0.42 -0.75 4.35 4.08 3ijeB1 LEU 262 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 3ijeB1 LEU 262 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.53 3ijeB1 LEU 262 HG 0.00 0.01 0.06 -0.04 1.64 1.68 3ijeB1 LEU 262 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 3ijeB1 LEU 262 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 3ijeB1 ALA 263 H -0.01 0.13 -0.38 -0.55 8.40 7.60 3ijeB1 ALA 263 HA -0.14 0.07 0.45 -0.75 4.34 3.96 3ijeB1 ALA 263 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 3ijeB1 GLY 264 H -0.02 0.59 -0.70 -0.55 8.43 7.75 3ijeB1 GLY 264 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 3ijeB1 GLY 264 HA3 -0.02 0.07 0.60 -0.51 4.01 4.15 3ijeB1 ILE 265 H 0.00 0.43 -0.23 -0.55 8.25 7.90 3ijeB1 ILE 265 HA -0.02 0.19 0.59 -0.75 4.18 4.18 3ijeB1 ILE 265 HB -0.01 -0.13 -0.01 -0.04 1.89 1.70 3ijeB1 ILE 265 HG12 0.00 0.00 -0.29 -0.04 1.49 1.16 3ijeB1 ILE 265 HG13 -0.01 -0.08 -0.16 -0.04 1.21 0.91 3ijeB1 ILE 265 HG23 -0.05 0.06 -0.70 -0.04 0.93 0.20 3ijeB1 ILE 265 HD13 -0.03 -0.01 -0.41 -0.04 0.88 0.39 3ijeB1 VAL 266 H -0.01 0.31 -0.01 -0.55 8.24 7.98 3ijeB1 VAL 266 HA 0.01 0.10 0.56 -0.75 4.13 4.05 3ijeB1 VAL 266 HB 0.00 0.02 -0.15 -0.04 2.12 1.96 3ijeB1 VAL 266 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 3ijeB1 VAL 266 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 3ijeB1 GLN 267 H -0.01 0.14 -0.22 -0.55 8.47 7.84 3ijeB1 GLN 267 HA 0.00 0.21 0.82 -0.75 4.36 4.64 3ijeB1 GLN 267 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 3ijeB1 GLN 267 HB3 -0.02 0.20 0.21 -0.04 2.02 2.37 3ijeB1 GLN 267 HG2 -0.01 -0.07 -0.22 -0.04 2.40 2.07 3ijeB1 GLN 267 HG3 0.00 0.08 -0.04 -0.04 2.39 2.38 3ijeB1 GLN 267 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.82 3ijeB1 GLN 267 HE22 -0.04 0.19 -0.02 -0.04 7.69 7.78 3ijeB1 PRO 268 HA 0.03 -0.03 0.33 -0.51 4.44 4.26 3ijeB1 PRO 268 HB2 0.03 0.10 -0.06 -0.04 2.28 2.31 3ijeB1 PRO 268 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 3ijeB1 PRO 268 HG2 0.02 0.05 -0.01 -0.04 2.03 2.04 3ijeB1 PRO 268 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 3ijeB1 PRO 268 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 3ijeB1 PRO 268 HD3 0.01 0.24 0.23 -0.04 3.65 4.10 3ijeB1 ASN 269 H 0.04 0.06 0.05 -0.55 8.53 8.13 3ijeB1 ASN 269 HA 0.07 0.05 0.41 -0.75 4.76 4.53 3ijeB1 ASN 269 HB2 0.07 0.14 -0.17 -0.04 2.88 2.87 3ijeB1 ASN 269 HB3 0.05 -0.08 0.05 -0.04 2.79 2.76 3ijeB1 ASN 269 HD21 0.07 -0.02 -0.06 -0.04 7.03 6.98 3ijeB1 ASN 269 HD22 0.09 0.19 -0.05 -0.04 7.74 7.93 3ijeB1 ASP 270 H 0.11 0.11 0.15 -0.55 8.40 8.23 3ijeB1 ASP 270 HA 0.05 0.18 0.42 -0.75 4.63 4.53 3ijeB1 ASP 270 HB2 0.08 0.04 0.07 -0.04 2.71 2.87 3ijeB1 ASP 270 HB3 0.08 0.09 0.06 -0.04 2.70 2.90 3ijeB1 GLY 271 H 0.09 0.02 -0.18 -0.55 8.43 7.81 3ijeB1 GLY 271 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 3ijeB1 GLY 271 HA3 0.01 0.19 0.50 -0.51 4.01 4.20 3ijeB1 GLN 272 H 0.07 -0.04 -0.49 -0.55 8.47 7.46 3ijeB1 GLN 272 HA -0.07 0.15 0.36 -0.75 4.36 4.04 3ijeB1 GLN 272 HB2 -0.24 -0.04 -0.13 -0.04 2.15 1.69 3ijeB1 GLN 272 HB3 -0.16 0.03 0.06 -0.04 2.02 1.91 3ijeB1 GLN 272 HG2 0.07 -0.06 -0.11 -0.04 2.40 2.26 3ijeB1 GLN 272 HG3 0.03 0.02 -0.04 -0.04 2.39 2.36 3ijeB1 GLN 272 HE21 0.01 0.02 -0.06 -0.04 6.97 6.89 3ijeB1 GLN 272 HE22 0.03 0.20 -0.07 -0.04 7.69 7.81 3ijeB1 CYS 273 H -0.17 0.16 0.10 -0.55 8.50 8.05 3ijeB1 CYS 273 HA -0.10 0.07 0.57 -0.75 4.58 4.37 3ijeB1 CYS 273 HB2 -0.06 0.19 -0.13 -0.04 2.97 2.92 3ijeB1 CYS 273 HB3 -0.09 0.02 0.10 -0.04 2.97 2.97 3ijeB1 HIS 274 H 0.13 0.13 0.03 -0.55 8.41 8.16 3ijeB1 HIS 274 HA 0.11 0.24 0.63 -0.75 4.63 4.85 3ijeB1 HIS 274 HB2 0.43 -0.09 0.04 -0.04 3.26 3.60 3ijeB1 HIS 274 HB3 0.11 -0.05 0.14 -0.04 3.20 3.36 3ijeB1 HIS 274 HD2 0.27 0.01 -0.21 -0.04 6.97 7.00 3ijeB1 HIS 274 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 3ijeB1 VAL 275 H 0.12 0.21 -0.05 -0.55 8.24 7.97 3ijeB1 VAL 275 HA 0.20 0.28 0.88 -0.75 4.13 4.74 3ijeB1 VAL 275 HB 0.08 0.01 0.11 -0.04 2.12 2.28 3ijeB1 VAL 275 HG13 0.05 0.05 -0.31 -0.04 0.97 0.72 3ijeB1 VAL 275 HG23 0.33 -0.04 -0.26 -0.04 0.95 0.94 3ijeB1 GLY 276 H 0.11 0.19 0.06 -0.55 8.43 8.25 3ijeB1 GLY 276 HA2 0.05 0.18 0.37 -0.51 4.01 4.10 3ijeB1 GLY 276 HA3 0.06 -0.01 0.37 -0.51 4.01 3.92 3ijeB1 SER 277 H 0.04 0.15 0.15 -0.55 8.46 8.26 3ijeB1 SER 277 HA 0.03 0.17 0.44 -0.75 4.49 4.37 3ijeB1 SER 277 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 3ijeB1 SER 277 HB3 0.02 0.02 0.12 -0.04 3.93 4.06 3ijeB1 ASP 278 H 0.06 -0.02 -0.19 -0.55 8.40 7.71 3ijeB1 ASP 278 HA 0.07 0.20 0.57 -0.75 4.63 4.72 3ijeB1 ASP 278 HB2 0.15 0.08 0.11 -0.04 2.71 3.01 3ijeB1 ASP 278 HB3 0.07 0.00 0.07 -0.04 2.70 2.80 3ijeB1 ASN 279 H 0.06 0.33 -0.63 -0.55 8.53 7.74 3ijeB1 ASN 279 HA 0.02 0.05 0.17 -0.75 4.76 4.24 3ijeB1 ASN 279 HB2 -0.04 0.14 -0.21 -0.04 2.88 2.73 3ijeB1 ASN 279 HB3 -0.03 0.13 0.27 -0.04 2.79 3.12 3ijeB1 ASN 279 HD21 0.11 -0.05 -0.05 -0.04 7.03 6.99 3ijeB1 ASN 279 HD22 0.04 0.14 -0.01 -0.04 7.74 7.87 3ijeB1 HIS 280 H 0.15 -0.02 -0.30 -0.55 8.41 7.69 3ijeB1 HIS 280 HA 0.03 0.35 1.03 -0.75 4.63 5.28 3ijeB1 HIS 280 HB2 0.06 -0.11 -0.05 -0.04 3.26 3.12 3ijeB1 HIS 280 HB3 0.10 0.02 -0.07 -0.04 3.20 3.21 3ijeB1 HIS 280 HD2 0.17 0.01 -0.07 -0.04 6.97 7.03 3ijeB1 HIS 280 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 3ijeB1 TYR 281 H 0.37 0.50 0.23 -0.55 8.29 8.84 3ijeB1 TYR 281 HA 0.21 0.13 0.51 -0.75 4.56 4.66 3ijeB1 TYR 281 HB2 0.46 0.04 0.03 -0.04 3.06 3.55 3ijeB1 TYR 281 HB3 0.30 -0.04 0.25 -0.04 2.98 3.45 3ijeB1 TYR 281 HD2 0.20 0.04 -0.07 -0.04 7.15 7.28 3ijeB1 TYR 281 HE2 0.15 0.07 -0.12 -0.04 6.85 6.92 3ijeB1 SER 282 H 0.15 0.60 0.47 -0.55 8.46 9.14 3ijeB1 SER 282 HA -0.04 0.10 0.28 -0.75 4.49 4.08 3ijeB1 SER 282 HB2 -0.01 0.01 0.10 -0.04 3.95 4.00 3ijeB1 SER 282 HB3 0.05 -0.00 0.14 -0.04 3.93 4.08 3ijeB1 ALA 283 H -0.55 0.11 -0.22 -0.55 8.40 7.20 3ijeB1 ALA 283 HA -0.32 0.17 0.60 -0.75 4.34 4.04 3ijeB1 ALA 283 HB3 -0.43 0.01 -0.01 -0.04 1.41 0.93 3ijeB1 SER 284 H -0.94 0.41 -0.34 -0.55 8.46 7.05 3ijeB1 SER 284 HA -0.16 -0.03 0.24 -0.75 4.49 3.78 3ijeB1 SER 284 HB2 0.04 0.05 0.19 -0.04 3.95 4.18 3ijeB1 SER 284 HB3 -0.06 0.08 0.11 -0.04 3.93 4.02 3ijeB1 THR 285 H -0.13 0.20 -0.31 -0.55 8.28 7.49 3ijeB1 THR 285 HA -0.03 0.07 0.42 -0.75 4.39 4.10 3ijeB1 THR 285 HB -0.01 0.02 0.09 -0.04 4.32 4.38 3ijeB1 THR 285 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3ijeB1 THR 286 H -0.13 0.51 -0.25 -0.55 8.28 7.85 3ijeB1 THR 286 HA -0.05 0.18 0.80 -0.75 4.39 4.57 3ijeB1 THR 286 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 3ijeB1 THR 286 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 3ijeB1 MET 287 H -0.11 0.46 0.10 -0.55 8.47 8.36 3ijeB1 MET 287 HA -0.04 0.19 0.78 -0.75 4.52 4.70 3ijeB1 MET 287 HB2 -0.10 -0.05 -0.08 -0.04 2.15 1.89 3ijeB1 MET 287 HB3 0.00 -0.04 -0.07 -0.04 2.03 1.87 3ijeB1 MET 287 HG2 0.08 0.02 -0.16 -0.04 2.63 2.53 3ijeB1 MET 287 HG3 0.02 0.17 -0.23 -0.04 2.56 2.48 3ijeB1 MET 287 HE3 -0.07 0.04 -0.07 -0.04 2.10 1.95 3ijeB1 ASP 288 H -0.01 0.69 0.10 -0.55 8.40 8.63 3ijeB1 ASP 288 HA -0.15 0.03 0.37 -0.75 4.63 4.14 3ijeB1 ASP 288 HB2 0.01 0.19 -0.11 -0.04 2.71 2.76 3ijeB1 ASP 288 HB3 0.03 -0.07 -0.03 -0.04 2.70 2.59 3ijeB1 TYR 289 H -0.10 -0.03 0.09 -0.55 8.29 7.69 3ijeB1 TYR 289 HA 0.09 0.11 0.36 -0.75 4.56 4.37 3ijeB1 TYR 289 HB2 0.06 -0.10 -0.45 -0.04 3.06 2.54 3ijeB1 TYR 289 HB3 0.11 0.09 -0.21 -0.04 2.98 2.93 3ijeB1 TYR 289 HD2 0.02 -0.10 -0.03 -0.04 7.15 7.00 3ijeB1 TYR 289 HE2 -0.15 -0.06 -0.04 -0.04 6.85 6.55 3ijeB1 PRO 290 HA 0.07 0.05 0.47 -0.51 4.44 4.52 3ijeB1 PRO 290 HB2 -0.03 0.08 -0.10 -0.04 2.28 2.18 3ijeB1 PRO 290 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 3ijeB1 PRO 290 HG2 0.04 -0.03 -0.07 -0.04 2.03 1.93 3ijeB1 PRO 290 HG3 -0.00 0.20 -0.04 -0.04 2.03 2.15 3ijeB1 PRO 290 HD2 0.29 -0.09 -0.10 -0.04 3.68 3.74 3ijeB1 PRO 290 HD3 0.13 0.19 0.02 -0.04 3.65 3.95 3ijeB1 SER 291 H 0.02 0.15 0.19 -0.55 8.46 8.28 3ijeB1 SER 291 HA 0.04 0.10 0.71 -0.75 4.49 4.59 3ijeB1 SER 291 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 3ijeB1 SER 291 HB3 0.04 0.09 0.13 -0.04 3.93 4.14 3ijeB1 LEU 292 H -0.03 0.19 0.18 -0.55 8.37 8.17 3ijeB1 LEU 292 HA -0.20 0.09 0.31 -0.75 4.35 3.80 3ijeB1 LEU 292 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 3ijeB1 LEU 292 HB3 -0.05 0.20 -0.00 -0.04 1.64 1.75 3ijeB1 LEU 292 HG -0.02 -0.10 0.13 -0.04 1.64 1.60 3ijeB1 LEU 292 HD13 0.11 0.04 0.01 -0.04 0.93 1.05 3ijeB1 LEU 292 HD23 -0.28 0.01 -0.02 -0.04 0.89 0.56 3ijeB1 GLY 293 H -0.03 0.04 -0.18 -0.55 8.43 7.71 3ijeB1 GLY 293 HA2 -0.03 0.18 0.46 -0.51 4.01 4.11 3ijeB1 GLY 293 HA3 -0.02 0.05 0.28 -0.51 4.01 3.81 3ijeB1 LEU 294 H -0.04 0.07 -0.22 -0.55 8.37 7.63 3ijeB1 LEU 294 HA -0.03 0.12 0.46 -0.75 4.35 4.13 3ijeB1 LEU 294 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.63 3ijeB1 LEU 294 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 3ijeB1 LEU 294 HG -0.03 0.03 -0.14 -0.04 1.64 1.45 3ijeB1 LEU 294 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 3ijeB1 LEU 294 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 3ijeB1 MET 295 H -0.11 0.53 -0.11 -0.55 8.47 8.24 3ijeB1 MET 295 HA -0.14 0.02 0.42 -0.75 4.52 4.07 3ijeB1 MET 295 HB2 -0.23 0.09 0.06 -0.04 2.15 2.02 3ijeB1 MET 295 HB3 -0.26 0.02 -0.06 -0.04 2.03 1.69 3ijeB1 MET 295 HG2 -0.25 -0.01 -0.08 -0.04 2.63 2.26 3ijeB1 MET 295 HG3 -0.19 -0.03 -0.21 -0.04 2.56 2.09 3ijeB1 MET 295 HE3 -0.72 -0.01 -0.08 -0.04 2.10 1.24 3ijeB1 THR 296 H -0.09 0.52 -0.24 -0.55 8.28 7.92 3ijeB1 THR 296 HA -0.09 0.06 0.38 -0.75 4.39 3.98 3ijeB1 THR 296 HB -0.05 0.06 0.23 -0.04 4.32 4.51 3ijeB1 THR 296 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 3ijeB1 GLU 297 H -0.06 0.41 -0.09 -0.55 8.60 8.32 3ijeB1 GLU 297 HA -0.05 0.07 0.34 -0.75 4.29 3.90 3ijeB1 GLU 297 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 3ijeB1 GLU 297 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 3ijeB1 GLU 297 HG2 -0.03 0.00 0.10 -0.04 2.34 2.37 3ijeB1 GLU 297 HG3 -0.04 0.05 -0.26 -0.04 2.34 2.05 3ijeB1 LYS 298 H -0.08 0.32 -0.34 -0.55 8.42 7.78 3ijeB1 LYS 298 HA -0.07 0.10 0.68 -0.75 4.32 4.28 3ijeB1 LYS 298 HB2 -0.09 0.04 0.09 -0.04 1.87 1.86 3ijeB1 LYS 298 HB3 -0.08 0.00 -0.03 -0.04 1.79 1.64 3ijeB1 LYS 298 HG2 -0.05 0.05 0.00 -0.04 1.46 1.42 3ijeB1 LYS 298 HG3 -0.05 -0.06 -0.00 -0.04 1.46 1.30 3ijeB1 LYS 298 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 3ijeB1 LYS 298 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.56 3ijeB1 LYS 298 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 3ijeB1 LYS 298 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 3ijeB1 LEU 299 H -0.11 0.55 0.02 -0.55 8.37 8.27 3ijeB1 LEU 299 HA -0.16 0.01 0.50 -0.75 4.35 3.95 3ijeB1 LEU 299 HB2 -0.12 0.10 0.19 -0.04 1.64 1.77 3ijeB1 LEU 299 HB3 -0.13 0.15 0.05 -0.04 1.64 1.67 3ijeB1 LEU 299 HG -0.16 0.05 0.07 -0.04 1.64 1.55 3ijeB1 LEU 299 HD13 -0.18 -0.04 -0.08 -0.04 0.93 0.60 3ijeB1 LEU 299 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 3ijeB1 SER 300 H -0.08 0.49 -0.18 -0.55 8.46 8.14 3ijeB1 SER 300 HA -0.07 0.05 0.44 -0.75 4.49 4.16 3ijeB1 SER 300 HB2 -0.06 0.05 0.10 -0.04 3.95 4.00 3ijeB1 SER 300 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 3ijeB1 GLN 301 H -0.06 0.29 -0.27 -0.55 8.47 7.87 3ijeB1 GLN 301 HA -0.03 0.05 0.45 -0.75 4.36 4.07 3ijeB1 GLN 301 HB2 -0.05 0.04 0.25 -0.04 2.15 2.35 3ijeB1 GLN 301 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 3ijeB1 GLN 301 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.34 3ijeB1 GLN 301 HG3 -0.03 -0.01 0.07 -0.04 2.39 2.38 3ijeB1 GLN 301 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 3ijeB1 GLN 301 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 3ijeB1 LYS 302 H -0.10 0.45 -0.25 -0.55 8.42 7.96 3ijeB1 LYS 302 HA -0.08 0.15 0.77 -0.75 4.32 4.41 3ijeB1 LYS 302 HB2 -0.22 0.01 0.05 -0.04 1.87 1.67 3ijeB1 LYS 302 HB3 -0.24 -0.03 0.14 -0.04 1.79 1.63 3ijeB1 LYS 302 HG2 -0.09 0.03 -0.04 -0.04 1.46 1.32 3ijeB1 LYS 302 HG3 -0.09 0.04 -0.01 -0.04 1.46 1.36 3ijeB1 LYS 302 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 3ijeB1 LYS 302 HD3 -0.05 0.12 -0.48 -0.04 1.68 1.23 3ijeB1 LYS 302 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 3ijeB1 LYS 302 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 3ijeB1 ASN 303 H -0.07 0.20 -0.54 -0.55 8.53 7.57 3ijeB1 ASN 303 HA -0.06 -0.04 0.33 -0.75 4.76 4.24 3ijeB1 ASN 303 HB2 0.04 0.09 -0.23 -0.04 2.88 2.74 3ijeB1 ASN 303 HB3 -0.04 0.11 0.09 -0.04 2.79 2.91 3ijeB1 ASN 303 HD21 0.02 0.10 -0.11 -0.04 7.03 7.00 3ijeB1 ASN 303 HD22 0.03 -0.07 -0.30 -0.04 7.74 7.36 3ijeB1 ILE 304 H -0.17 0.51 -0.03 -0.55 8.25 8.01 3ijeB1 ILE 304 HA -0.32 0.14 0.75 -0.75 4.18 4.00 3ijeB1 ILE 304 HB -0.27 -0.09 0.08 -0.04 1.89 1.57 3ijeB1 ILE 304 HG12 -0.47 0.07 -0.24 -0.04 1.49 0.81 3ijeB1 ILE 304 HG13 -0.56 -0.08 -0.06 -0.04 1.21 0.47 3ijeB1 ILE 304 HG23 -0.31 -0.06 -0.33 -0.04 0.93 0.19 3ijeB1 ILE 304 HD13 -1.81 0.02 -0.14 -0.04 0.88 -1.09 3ijeB1 ASN 305 H -0.10 0.69 0.23 -0.55 8.53 8.80 3ijeB1 ASN 305 HA -0.08 0.16 0.88 -0.75 4.76 4.97 3ijeB1 ASN 305 HB2 0.01 0.11 0.31 -0.04 2.88 3.26 3ijeB1 ASN 305 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 3ijeB1 ASN 305 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 3ijeB1 ASN 305 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 3ijeB1 LEU 306 H -0.13 0.26 0.03 -0.55 8.37 7.99 3ijeB1 LEU 306 HA -0.14 0.10 0.58 -0.75 4.35 4.14 3ijeB1 LEU 306 HB2 -0.25 0.03 0.04 -0.04 1.64 1.41 3ijeB1 LEU 306 HB3 -0.28 0.02 0.14 -0.04 1.64 1.49 3ijeB1 LEU 306 HG -0.93 -0.03 -0.29 -0.04 1.64 0.35 3ijeB1 LEU 306 HD13 -0.36 0.03 -0.01 -0.04 0.93 0.55 3ijeB1 LEU 306 HD23 -0.55 -0.02 -0.08 -0.04 0.89 0.20 3ijeB1 ILE 307 H -0.07 0.62 0.29 -0.55 8.25 8.53 3ijeB1 ILE 307 HA -0.03 0.19 0.92 -0.75 4.18 4.51 3ijeB1 ILE 307 HB 0.02 -0.11 0.04 -0.04 1.89 1.79 3ijeB1 ILE 307 HG12 0.03 0.06 -0.16 -0.04 1.49 1.37 3ijeB1 ILE 307 HG13 0.02 0.16 -0.24 -0.04 1.21 1.12 3ijeB1 ILE 307 HG23 0.05 -0.03 -0.30 -0.04 0.93 0.62 3ijeB1 ILE 307 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 3ijeB1 PHE 308 H 0.12 0.91 0.27 -0.55 8.34 9.09 3ijeB1 PHE 308 HA 0.18 0.16 0.82 -0.75 4.62 5.02 3ijeB1 PHE 308 HB2 0.10 0.15 0.37 -0.04 3.15 3.72 3ijeB1 PHE 308 HB3 0.07 -0.13 0.10 -0.04 3.06 3.07 3ijeB1 PHE 308 HD2 0.18 0.07 -0.04 -0.04 7.28 7.45 3ijeB1 PHE 308 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 3ijeB1 PHE 308 HZ -0.05 -0.04 -0.11 -0.04 7.32 7.08 3ijeB1 ALA 309 H 0.11 0.69 0.19 -0.55 8.40 8.84 3ijeB1 ALA 309 HA 0.07 0.16 0.77 -0.75 4.34 4.59 3ijeB1 ALA 309 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.31 3ijeB1 VAL 310 H 0.06 0.51 0.15 -0.55 8.24 8.41 3ijeB1 VAL 310 HA -0.04 0.34 1.06 -0.75 4.13 4.74 3ijeB1 VAL 310 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 3ijeB1 VAL 310 HG13 -0.48 -0.02 -0.18 -0.04 0.97 0.24 3ijeB1 VAL 310 HG23 0.11 0.02 -0.17 -0.04 0.95 0.86 3ijeB1 THR 311 H 0.03 0.24 0.25 -0.55 8.28 8.26 3ijeB1 THR 311 HA 0.04 0.28 0.63 -0.75 4.39 4.59 3ijeB1 THR 311 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 3ijeB1 THR 311 HG23 0.03 0.07 -0.11 -0.04 1.22 1.17 3ijeB1 GLU 312 H 0.04 0.25 0.18 -0.55 8.60 8.52 3ijeB1 GLU 312 HA 0.04 0.07 0.27 -0.75 4.29 3.92 3ijeB1 GLU 312 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 3ijeB1 GLU 312 HB3 0.03 -0.03 0.15 -0.04 1.99 2.09 3ijeB1 GLU 312 HG2 0.03 0.04 -0.00 -0.04 2.34 2.36 3ijeB1 GLU 312 HG3 0.03 0.02 -0.21 -0.04 2.34 2.13 3ijeB1 ASN 313 H 0.04 0.09 -0.15 -0.55 8.53 7.96 3ijeB1 ASN 313 HA 0.03 0.07 0.36 -0.75 4.76 4.47 3ijeB1 ASN 313 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 3ijeB1 ASN 313 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 3ijeB1 ASN 313 HD21 0.06 0.24 -0.07 -0.04 7.03 7.22 3ijeB1 ASN 313 HD22 0.04 -0.04 -0.18 -0.04 7.74 7.52 3ijeB1 VAL 314 H 0.07 0.52 -0.48 -0.55 8.24 7.81 3ijeB1 VAL 314 HA 0.05 0.15 0.79 -0.75 4.13 4.36 3ijeB1 VAL 314 HB 0.10 0.00 -0.29 -0.04 2.12 1.89 3ijeB1 VAL 314 HG13 0.26 0.02 -0.21 -0.04 0.97 1.00 3ijeB1 VAL 314 HG23 0.11 -0.00 -0.18 -0.04 0.95 0.84 3ijeB1 VAL 315 H 0.06 0.51 -0.11 -0.55 8.24 8.15 3ijeB1 VAL 315 HA 0.14 0.08 0.23 -0.75 4.13 3.82 3ijeB1 VAL 315 HB 0.06 0.01 -0.16 -0.04 2.12 2.00 3ijeB1 VAL 315 HG13 0.03 0.11 0.04 -0.04 0.97 1.12 3ijeB1 VAL 315 HG23 0.06 0.01 -0.21 -0.04 0.95 0.76 3ijeB1 ASN 316 H 0.01 0.19 -0.06 -0.55 8.53 8.13 3ijeB1 ASN 316 HA -0.02 0.10 0.36 -0.75 4.76 4.45 3ijeB1 ASN 316 HB2 -0.04 -0.01 0.01 -0.04 2.88 2.79 3ijeB1 ASN 316 HB3 -0.05 0.05 -0.02 -0.04 2.79 2.72 3ijeB1 ASN 316 HD21 -0.01 0.02 0.00 -0.04 7.03 7.01 3ijeB1 ASN 316 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 3ijeB1 LEU 317 H -0.06 0.10 -0.48 -0.55 8.37 7.39 3ijeB1 LEU 317 HA -0.30 0.06 0.34 -0.75 4.35 3.69 3ijeB1 LEU 317 HB2 -0.16 -0.02 0.06 -0.04 1.64 1.48 3ijeB1 LEU 317 HB3 -0.20 0.24 0.11 -0.04 1.64 1.74 3ijeB1 LEU 317 HG -0.56 0.01 -0.17 -0.04 1.64 0.88 3ijeB1 LEU 317 HD13 -0.42 -0.00 0.02 -0.04 0.93 0.48 3ijeB1 LEU 317 HD23 -0.16 -0.00 0.03 -0.04 0.89 0.71 3ijeB1 TYR 318 H 0.04 0.38 -0.09 -0.55 8.29 8.07 3ijeB1 TYR 318 HA -0.09 -0.01 0.32 -0.75 4.56 4.03 3ijeB1 TYR 318 HB2 -0.11 0.09 0.06 -0.04 3.06 3.06 3ijeB1 TYR 318 HB3 -0.67 0.02 0.04 -0.04 2.98 2.33 3ijeB1 TYR 318 HD2 -0.38 0.15 0.00 -0.04 7.15 6.88 3ijeB1 TYR 318 HE2 0.15 0.03 -0.07 -0.04 6.85 6.92 3ijeB1 GLN 319 H -0.00 0.44 -0.38 -0.55 8.47 7.98 3ijeB1 GLN 319 HA 0.05 0.08 0.53 -0.75 4.36 4.26 3ijeB1 GLN 319 HB2 0.02 0.12 0.06 -0.04 2.15 2.31 3ijeB1 GLN 319 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 3ijeB1 GLN 319 HG2 0.01 0.00 -0.05 -0.04 2.40 2.33 3ijeB1 GLN 319 HG3 0.04 0.02 0.02 -0.04 2.39 2.44 3ijeB1 GLN 319 HE21 0.02 -0.06 -0.12 -0.04 6.97 6.76 3ijeB1 GLN 319 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 3ijeB1 ASN 320 H -0.13 0.52 -0.09 -0.55 8.53 8.28 3ijeB1 ASN 320 HA -0.06 0.06 0.41 -0.75 4.76 4.41 3ijeB1 ASN 320 HB2 -0.36 0.13 0.16 -0.04 2.88 2.77 3ijeB1 ASN 320 HB3 -0.18 -0.05 0.01 -0.04 2.79 2.52 3ijeB1 ASN 320 HD21 -0.11 -0.07 -0.06 -0.04 7.03 6.75 3ijeB1 ASN 320 HD22 -0.20 -0.05 -0.02 -0.04 7.74 7.42 3ijeB1 TYR 321 H -0.19 0.38 -0.11 -0.55 8.29 7.82 3ijeB1 TYR 321 HA -0.03 0.04 0.47 -0.75 4.56 4.28 3ijeB1 TYR 321 HB2 -0.21 0.02 0.10 -0.04 3.06 2.93 3ijeB1 TYR 321 HB3 -0.00 -0.01 -0.07 -0.04 2.98 2.86 3ijeB1 TYR 321 HD2 -0.28 -0.01 -0.09 -0.04 7.15 6.73 3ijeB1 TYR 321 HE2 -0.21 -0.05 -0.04 -0.04 6.85 6.52 3ijeB1 SER 322 H 0.06 0.65 -0.19 -0.55 8.46 8.44 3ijeB1 SER 322 HA 0.33 0.01 0.31 -0.75 4.49 4.38 3ijeB1 SER 322 HB2 0.32 -0.01 0.03 -0.04 3.95 4.24 3ijeB1 SER 322 HB3 0.12 0.08 0.14 -0.04 3.93 4.22 3ijeB1 GLU 323 H 0.05 0.37 -0.52 -0.55 8.60 7.96 3ijeB1 GLU 323 HA 0.03 0.03 0.31 -0.75 4.29 3.92 3ijeB1 GLU 323 HB2 0.01 0.11 0.09 -0.04 2.09 2.26 3ijeB1 GLU 323 HB3 0.01 0.14 0.05 -0.04 1.99 2.14 3ijeB1 GLU 323 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 3ijeB1 GLU 323 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 3ijeB1 LEU 324 H 0.07 0.40 -0.43 -0.55 8.37 7.86 3ijeB1 LEU 324 HA 0.02 0.09 0.76 -0.75 4.35 4.47 3ijeB1 LEU 324 HB2 0.10 0.10 0.13 -0.04 1.64 1.93 3ijeB1 LEU 324 HB3 0.05 -0.14 0.13 -0.04 1.64 1.64 3ijeB1 LEU 324 HG 0.03 0.12 -0.02 -0.04 1.64 1.73 3ijeB1 LEU 324 HD13 0.09 -0.05 -0.01 -0.04 0.93 0.92 3ijeB1 LEU 324 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 3ijeB1 ILE 325 H 0.06 0.46 -0.51 -0.55 8.25 7.72 3ijeB1 ILE 325 HA -0.01 0.10 0.80 -0.75 4.18 4.32 3ijeB1 ILE 325 HB 0.09 -0.00 0.16 -0.04 1.89 2.10 3ijeB1 ILE 325 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.27 3ijeB1 ILE 325 HG13 0.04 0.04 -0.42 -0.04 1.21 0.83 3ijeB1 ILE 325 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.79 3ijeB1 ILE 325 HD13 -0.01 -0.06 -0.14 -0.04 0.88 0.63 3ijeB1 PRO 326 HA 0.01 0.05 0.30 -0.51 4.44 4.28 3ijeB1 PRO 326 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 3ijeB1 PRO 326 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 3ijeB1 PRO 326 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 3ijeB1 PRO 326 HG3 -0.02 0.00 0.01 -0.04 2.03 1.98 3ijeB1 PRO 326 HD2 -0.02 0.11 -0.00 -0.04 3.68 3.73 3ijeB1 PRO 326 HD3 -0.00 0.16 -0.29 -0.04 3.65 3.48 3ijeB1 GLY 327 H -0.00 0.14 0.13 -0.55 8.43 8.14 3ijeB1 GLY 327 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 3ijeB1 GLY 327 HA3 -0.03 0.15 0.67 -0.51 4.01 4.30 3ijeB1 THR 328 H 0.01 0.40 -0.21 -0.55 8.28 7.93 3ijeB1 THR 328 HA -0.03 0.10 0.54 -0.75 4.39 4.25 3ijeB1 THR 328 HB 0.14 -0.01 0.13 -0.04 4.32 4.54 3ijeB1 THR 328 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 3ijeB1 THR 329 H 0.02 0.39 0.35 -0.55 8.28 8.49 3ijeB1 THR 329 HA 0.08 0.19 0.87 -0.75 4.39 4.78 3ijeB1 THR 329 HB 0.06 -0.12 0.02 -0.04 4.32 4.24 3ijeB1 THR 329 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 3ijeB1 VAL 330 H 0.11 0.29 0.16 -0.55 8.24 8.26 3ijeB1 VAL 330 HA 0.23 0.17 0.82 -0.75 4.13 4.60 3ijeB1 VAL 330 HB 0.29 0.06 -0.14 -0.04 2.12 2.29 3ijeB1 VAL 330 HG13 0.11 -0.01 -0.04 -0.04 0.97 0.99 3ijeB1 VAL 330 HG23 0.15 -0.02 -0.11 -0.04 0.95 0.93 3ijeB1 GLY 331 H 0.13 0.70 0.33 -0.55 8.43 9.05 3ijeB1 GLY 331 HA2 0.07 0.15 0.81 -0.51 4.01 4.53 3ijeB1 GLY 331 HA3 0.07 0.03 0.23 -0.51 4.01 3.83 3ijeB1 VAL 332 H 0.05 0.16 0.10 -0.55 8.24 8.01 3ijeB1 VAL 332 HA 0.06 0.23 0.60 -0.75 4.13 4.27 3ijeB1 VAL 332 HB 0.05 0.00 0.07 -0.04 2.12 2.19 3ijeB1 VAL 332 HG13 0.04 -0.01 0.05 -0.04 0.97 1.02 3ijeB1 VAL 332 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.89 3ijeB1 LEU 333 H 0.05 0.95 0.22 -0.55 8.37 9.04 3ijeB1 LEU 333 HA 0.05 0.05 0.60 -0.75 4.35 4.29 3ijeB1 LEU 333 HB2 0.03 0.05 -0.42 -0.04 1.64 1.26 3ijeB1 LEU 333 HB3 0.03 -0.06 -0.41 -0.04 1.64 1.16 3ijeB1 LEU 333 HG 0.05 0.00 -0.07 -0.04 1.64 1.58 3ijeB1 LEU 333 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 3ijeB1 LEU 333 HD23 0.03 0.05 -0.11 -0.04 0.89 0.82 3ijeB1 SER 334 H 0.05 -0.01 0.07 -0.55 8.46 8.02 3ijeB1 SER 334 HA 0.04 0.21 0.58 -0.75 4.49 4.56 3ijeB1 SER 334 HB2 0.04 0.20 0.12 -0.04 3.95 4.28 3ijeB1 SER 334 HB3 0.05 -0.20 0.16 -0.04 3.93 3.90 3ijeB1 MET 335 H 0.03 0.20 0.17 -0.55 8.47 8.33 3ijeB1 MET 335 HA 0.03 0.12 0.50 -0.75 4.52 4.42 3ijeB1 MET 335 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 3ijeB1 MET 335 HB3 0.03 0.09 0.08 -0.04 2.03 2.18 3ijeB1 MET 335 HG2 0.03 -0.07 0.13 -0.04 2.63 2.68 3ijeB1 MET 335 HG3 0.03 0.07 0.07 -0.04 2.56 2.68 3ijeB1 MET 335 HE3 0.02 0.02 0.04 -0.04 2.10 2.14 3ijeB1 ASP 336 H 0.04 -0.10 -0.23 -0.55 8.40 7.56 3ijeB1 ASP 336 HA 0.05 0.23 0.64 -0.75 4.63 4.79 3ijeB1 ASP 336 HB2 0.08 0.22 -0.01 -0.04 2.71 2.96 3ijeB1 ASP 336 HB3 0.05 0.03 -0.15 -0.04 2.70 2.59 3ijeB1 SER 337 H 0.05 0.18 -0.40 -0.55 8.46 7.75 3ijeB1 SER 337 HA 0.07 -0.10 0.24 -0.75 4.49 3.95 3ijeB1 SER 337 HB2 0.08 0.28 -0.15 -0.04 3.95 4.11 3ijeB1 SER 337 HB3 0.13 -0.02 0.09 -0.04 3.93 4.08 3ijeB1 SER 338 H 0.05 -0.06 -0.27 -0.55 8.46 7.63 3ijeB1 SER 338 HA 0.03 0.23 0.43 -0.75 4.49 4.42 3ijeB1 SER 338 HB2 0.04 0.03 -0.07 -0.04 3.95 3.91 3ijeB1 SER 338 HB3 0.04 0.11 0.06 -0.04 3.93 4.10 3ijeB1 ASN 339 H 0.05 -0.08 -0.22 -0.55 8.53 7.74 3ijeB1 ASN 339 HA 0.04 0.21 0.41 -0.75 4.76 4.67 3ijeB1 ASN 339 HB2 0.04 0.07 0.12 -0.04 2.88 3.08 3ijeB1 ASN 339 HB3 0.04 0.02 0.00 -0.04 2.79 2.81 3ijeB1 ASN 339 HD21 0.05 0.37 0.03 -0.04 7.03 7.44 3ijeB1 ASN 339 HD22 0.04 0.01 0.00 -0.04 7.74 7.76 3ijeB1 VAL 340 H 0.07 0.38 -0.54 -0.55 8.24 7.60 3ijeB1 VAL 340 HA 0.09 0.06 0.24 -0.75 4.13 3.76 3ijeB1 VAL 340 HB 0.13 0.03 0.04 -0.04 2.12 2.28 3ijeB1 VAL 340 HG13 0.29 0.02 -0.16 -0.04 0.97 1.08 3ijeB1 VAL 340 HG23 0.16 0.04 -0.02 -0.04 0.95 1.09 3ijeB1 LEU 341 H 0.05 0.20 -0.09 -0.55 8.37 7.98 3ijeB1 LEU 341 HA 0.03 0.05 0.37 -0.75 4.35 4.04 3ijeB1 LEU 341 HB2 0.01 0.08 -0.04 -0.04 1.64 1.65 3ijeB1 LEU 341 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 3ijeB1 LEU 341 HG 0.02 0.06 0.07 -0.04 1.64 1.74 3ijeB1 LEU 341 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 3ijeB1 LEU 341 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 3ijeB1 GLN 342 H 0.04 0.13 -0.29 -0.55 8.47 7.80 3ijeB1 GLN 342 HA 0.04 0.06 0.21 -0.75 4.36 3.90 3ijeB1 GLN 342 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 3ijeB1 GLN 342 HB3 0.04 0.07 0.02 -0.04 2.02 2.11 3ijeB1 GLN 342 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 3ijeB1 GLN 342 HG3 0.04 0.01 -0.07 -0.04 2.39 2.33 3ijeB1 GLN 342 HE21 0.03 0.05 -0.04 -0.04 6.97 6.98 3ijeB1 GLN 342 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.67 3ijeB1 LEU 343 H 0.05 0.36 -0.18 -0.55 8.37 8.06 3ijeB1 LEU 343 HA 0.06 0.04 0.43 -0.75 4.35 4.12 3ijeB1 LEU 343 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 3ijeB1 LEU 343 HB3 0.06 -0.03 -0.15 -0.04 1.64 1.48 3ijeB1 LEU 343 HG 0.06 -0.06 -0.08 -0.04 1.64 1.52 3ijeB1 LEU 343 HD13 0.05 0.08 -0.02 -0.04 0.93 1.00 3ijeB1 LEU 343 HD23 0.06 0.03 -0.50 -0.04 0.89 0.44 3ijeB1 ILE 344 H 0.06 0.64 -0.12 -0.55 8.25 8.28 3ijeB1 ILE 344 HA 0.07 0.02 0.39 -0.75 4.18 3.91 3ijeB1 ILE 344 HB 0.05 0.15 0.13 -0.04 1.89 2.18 3ijeB1 ILE 344 HG12 0.07 -0.02 -0.06 -0.04 1.49 1.44 3ijeB1 ILE 344 HG13 0.08 0.01 -0.05 -0.04 1.21 1.21 3ijeB1 ILE 344 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.75 3ijeB1 ILE 344 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 3ijeB1 VAL 345 H 0.05 0.51 -0.00 -0.55 8.24 8.25 3ijeB1 VAL 345 HA 0.08 0.04 0.42 -0.75 4.13 3.92 3ijeB1 VAL 345 HB 0.05 0.02 0.12 -0.04 2.12 2.27 3ijeB1 VAL 345 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 3ijeB1 VAL 345 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 3ijeB1 ASP 346 H 0.06 0.84 -0.08 -0.55 8.40 8.67 3ijeB1 ASP 346 HA 0.06 0.02 0.44 -0.75 4.63 4.40 3ijeB1 ASP 346 HB2 0.06 0.04 0.14 -0.04 2.71 2.90 3ijeB1 ASP 346 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.68 3ijeB1 ALA 347 H 0.08 0.50 -0.29 -0.55 8.40 8.14 3ijeB1 ALA 347 HA 0.06 0.00 0.42 -0.75 4.34 4.07 3ijeB1 ALA 347 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 3ijeB1 TYR 348 H 0.20 0.49 -0.22 -0.55 8.29 8.21 3ijeB1 TYR 348 HA 0.03 0.04 0.36 -0.75 4.56 4.24 3ijeB1 TYR 348 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 3ijeB1 TYR 348 HB3 0.03 0.08 0.15 -0.04 2.98 3.20 3ijeB1 TYR 348 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.05 3ijeB1 TYR 348 HE2 0.04 0.02 -0.09 -0.04 6.85 6.77 3ijeB1 GLY 349 H 0.12 0.42 -0.08 -0.55 8.43 8.35 3ijeB1 GLY 349 HA2 -0.11 0.02 0.33 -0.51 4.01 3.74 3ijeB1 GLY 349 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 3ijeB1 LYS 350 H 0.02 0.34 -0.46 -0.55 8.42 7.76 3ijeB1 LYS 350 HA 0.00 -0.00 0.48 -0.75 4.32 4.05 3ijeB1 LYS 350 HB2 0.03 0.12 0.23 -0.04 1.87 2.21 3ijeB1 LYS 350 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 3ijeB1 LYS 350 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 3ijeB1 LYS 350 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 3ijeB1 LYS 350 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3ijeB1 LYS 350 HD3 0.04 0.12 -0.02 -0.04 1.68 1.77 3ijeB1 LYS 350 HE2 0.03 -0.01 0.02 -0.04 2.99 3.00 3ijeB1 LYS 350 HE3 0.04 -0.02 0.00 -0.04 2.99 2.96 3ijeB1 ILE 351 H -0.02 0.54 -0.07 -0.55 8.25 8.15 3ijeB1 ILE 351 HA -0.02 0.04 0.28 -0.75 4.18 3.73 3ijeB1 ILE 351 HB -0.01 0.00 0.13 -0.04 1.89 1.97 3ijeB1 ILE 351 HG12 -0.05 0.22 0.15 -0.04 1.49 1.78 3ijeB1 ILE 351 HG13 -0.03 -0.02 -0.13 -0.04 1.21 0.99 3ijeB1 ILE 351 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 3ijeB1 ILE 351 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.79 3ijeB1 ARG 352 H -0.15 0.32 -0.40 -0.55 8.46 7.67 3ijeB1 ARG 352 HA -0.07 0.24 0.86 -0.75 4.34 4.61 3ijeB1 ARG 352 HB2 -0.32 -0.00 -0.02 -0.04 1.90 1.52 3ijeB1 ARG 352 HB3 -0.19 -0.09 0.09 -0.04 1.80 1.57 3ijeB1 ARG 352 HG2 -0.25 0.08 -0.14 -0.04 1.67 1.31 3ijeB1 ARG 352 HG3 -0.78 0.10 -0.11 -0.04 1.67 0.84 3ijeB1 ARG 352 HD2 -0.42 -0.02 -0.07 -0.04 3.22 2.67 3ijeB1 ARG 352 HD3 -0.49 -0.06 -0.06 -0.04 3.22 2.57 3ijeB1 SER 353 H -0.05 0.40 -0.23 -0.55 8.46 8.04 3ijeB1 SER 353 HA -0.03 0.15 0.54 -0.75 4.49 4.40 3ijeB1 SER 353 HB2 -0.01 -0.17 0.15 -0.04 3.95 3.87 3ijeB1 SER 353 HB3 -0.02 0.20 0.17 -0.04 3.93 4.24 3ijeB1 LYS 354 H -0.02 0.21 -0.28 -0.55 8.42 7.78 3ijeB1 LYS 354 HA -0.01 0.27 1.02 -0.75 4.32 4.84 3ijeB1 LYS 354 HB2 -0.02 -0.08 -0.03 -0.04 1.87 1.70 3ijeB1 LYS 354 HB3 -0.01 -0.06 -0.09 -0.04 1.79 1.59 3ijeB1 LYS 354 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.37 3ijeB1 LYS 354 HG3 -0.01 0.13 -0.02 -0.04 1.46 1.52 3ijeB1 LYS 354 HD2 -0.04 -0.02 -0.34 -0.04 1.69 1.24 3ijeB1 LYS 354 HD3 -0.03 -0.10 -0.12 -0.04 1.68 1.38 3ijeB1 LYS 354 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3ijeB1 LYS 354 HE3 -0.01 0.13 -0.03 -0.04 2.99 3.03 3ijeB1 VAL 355 H -0.01 0.54 0.21 -0.55 8.24 8.43 3ijeB1 VAL 355 HA -0.14 0.14 0.57 -0.75 4.13 3.95 3ijeB1 VAL 355 HB -0.08 0.15 -0.12 -0.04 2.12 2.02 3ijeB1 VAL 355 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 3ijeB1 VAL 355 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.50 3ijeB1 GLU 356 H -0.17 0.27 0.15 -0.55 8.60 8.31 3ijeB1 GLU 356 HA -0.21 0.20 1.15 -0.75 4.29 4.68 3ijeB1 GLU 356 HB2 -0.15 0.03 0.04 -0.04 2.09 1.98 3ijeB1 GLU 356 HB3 -0.15 0.00 0.04 -0.04 1.99 1.84 3ijeB1 GLU 356 HG2 -0.07 -0.07 -0.17 -0.04 2.34 1.99 3ijeB1 GLU 356 HG3 -0.08 0.01 -0.07 -0.04 2.34 2.16 3ijeB1 LEU 357 H -0.53 0.60 0.28 -0.55 8.37 8.17 3ijeB1 LEU 357 HA -0.33 0.13 0.49 -0.75 4.35 3.88 3ijeB1 LEU 357 HB2 -0.75 0.00 0.11 -0.04 1.64 0.96 3ijeB1 LEU 357 HB3 -0.40 0.02 -0.05 -0.04 1.64 1.17 3ijeB1 LEU 357 HG -0.34 -0.03 -0.13 -0.04 1.64 1.10 3ijeB1 LEU 357 HD13 -0.30 -0.02 -0.39 -0.04 0.93 0.18 3ijeB1 LEU 357 HD23 -1.38 -0.01 -0.11 -0.04 0.89 -0.65 3ijeB1 GLU 358 H -0.16 0.72 0.42 -0.55 8.60 9.03 3ijeB1 GLU 358 HA -0.13 0.09 0.76 -0.75 4.29 4.26 3ijeB1 GLU 358 HB2 -0.08 0.12 0.01 -0.04 2.09 2.10 3ijeB1 GLU 358 HB3 -0.05 -0.04 -0.05 -0.04 1.99 1.81 3ijeB1 GLU 358 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.21 3ijeB1 GLU 358 HG3 -0.11 0.03 -0.24 -0.04 2.34 1.98 3ijeB1 VAL 359 H -0.03 0.20 0.15 -0.55 8.24 8.01 3ijeB1 VAL 359 HA 0.10 0.38 1.08 -0.75 4.13 4.94 3ijeB1 VAL 359 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 3ijeB1 VAL 359 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 3ijeB1 VAL 359 HG23 0.12 0.00 -0.23 -0.04 0.95 0.80 3ijeB1 ARG 360 H 0.13 0.67 0.32 -0.55 8.46 9.02 3ijeB1 ARG 360 HA 0.03 0.14 1.03 -0.75 4.34 4.78 3ijeB1 ARG 360 HB2 0.05 -0.00 0.06 -0.04 1.90 1.97 3ijeB1 ARG 360 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 3ijeB1 ARG 360 HG2 0.01 0.04 -0.26 -0.04 1.67 1.42 3ijeB1 ARG 360 HG3 0.02 0.02 -0.23 -0.04 1.67 1.44 3ijeB1 ARG 360 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 3ijeB1 ARG 360 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.11 3ijeB1 ASP 361 H 0.03 0.16 0.16 -0.55 8.40 8.20 3ijeB1 ASP 361 HA 0.04 0.02 0.29 -0.75 4.63 4.22 3ijeB1 ASP 361 HB2 0.13 0.14 0.26 -0.04 2.71 3.19 3ijeB1 ASP 361 HB3 0.08 0.02 0.23 -0.04 2.70 2.99 3ijeB1 LEU 362 H -0.02 0.02 -0.29 -0.55 8.37 7.53 3ijeB1 LEU 362 HA -0.40 0.11 0.30 -0.75 4.35 3.61 3ijeB1 LEU 362 HB2 -0.14 -0.06 -0.11 -0.04 1.64 1.29 3ijeB1 LEU 362 HB3 -0.11 -0.00 -0.04 -0.04 1.64 1.45 3ijeB1 LEU 362 HG -0.51 -0.04 -0.14 -0.04 1.64 0.91 3ijeB1 LEU 362 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.65 3ijeB1 LEU 362 HD23 -0.33 0.08 -0.23 -0.04 0.89 0.36 3ijeB1 PRO 363 HA 0.04 -0.00 0.44 -0.51 4.44 4.40 3ijeB1 PRO 363 HB2 0.13 -0.07 0.00 -0.04 2.28 2.31 3ijeB1 PRO 363 HB3 0.19 -0.01 0.06 -0.04 2.02 2.22 3ijeB1 PRO 363 HG2 0.16 0.04 0.01 -0.04 2.03 2.20 3ijeB1 PRO 363 HG3 0.15 0.07 0.02 -0.04 2.03 2.23 3ijeB1 PRO 363 HD2 -0.38 0.03 0.11 -0.04 3.68 3.39 3ijeB1 PRO 363 HD3 0.01 0.37 0.19 -0.04 3.65 4.18 3ijeB1 GLU 364 H 0.01 0.09 0.18 -0.55 8.60 8.33 3ijeB1 GLU 364 HA -0.01 0.13 0.30 -0.75 4.29 3.96 3ijeB1 GLU 364 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 3ijeB1 GLU 364 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 3ijeB1 GLU 364 HG2 -0.02 -0.14 0.15 -0.04 2.34 2.28 3ijeB1 GLU 364 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.31 3ijeB1 GLU 365 H -0.03 -0.01 -0.21 -0.55 8.60 7.81 3ijeB1 GLU 365 HA -0.03 0.12 0.28 -0.75 4.29 3.91 3ijeB1 GLU 365 HB2 -0.10 -0.10 0.07 -0.04 2.09 1.92 3ijeB1 GLU 365 HB3 -0.17 -0.01 -0.02 -0.04 1.99 1.75 3ijeB1 GLU 365 HG2 -0.13 0.11 0.04 -0.04 2.34 2.32 3ijeB1 GLU 365 HG3 -0.07 -0.09 0.23 -0.04 2.34 2.36 3ijeB1 LEU 366 H 0.01 0.33 -0.48 -0.55 8.37 7.68 3ijeB1 LEU 366 HA 0.04 0.21 0.82 -0.75 4.35 4.67 3ijeB1 LEU 366 HB2 0.13 -0.13 -0.05 -0.04 1.64 1.55 3ijeB1 LEU 366 HB3 -0.07 0.06 -0.09 -0.04 1.64 1.50 3ijeB1 LEU 366 HG 0.01 -0.01 -0.09 -0.04 1.64 1.52 3ijeB1 LEU 366 HD13 0.21 0.01 -0.29 -0.04 0.93 0.82 3ijeB1 LEU 366 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3ijeB1 SER 367 H -0.01 0.42 0.30 -0.55 8.46 8.63 3ijeB1 SER 367 HA -0.05 0.10 0.80 -0.75 4.49 4.59 3ijeB1 SER 367 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 3ijeB1 SER 367 HB3 -0.02 -0.09 0.07 -0.04 3.93 3.84 3ijeB1 LEU 368 H -0.07 0.15 0.19 -0.55 8.37 8.09 3ijeB1 LEU 368 HA -0.18 0.47 1.13 -0.75 4.35 5.01 3ijeB1 LEU 368 HB2 -0.08 -0.03 -0.00 -0.04 1.64 1.48 3ijeB1 LEU 368 HB3 -0.54 0.00 -0.09 -0.04 1.64 0.97 3ijeB1 LEU 368 HG -0.09 0.07 -0.18 -0.04 1.64 1.39 3ijeB1 LEU 368 HD13 -0.18 -0.05 -0.34 -0.04 0.93 0.32 3ijeB1 LEU 368 HD23 0.09 0.00 -0.16 -0.04 0.89 0.78 3ijeB1 SER 369 H -0.41 0.25 0.33 -0.55 8.46 8.08 3ijeB1 SER 369 HA -0.13 0.14 0.88 -0.75 4.49 4.62 3ijeB1 SER 369 HB2 -0.17 -0.05 0.07 -0.04 3.95 3.77 3ijeB1 SER 369 HB3 -0.09 -0.00 0.03 -0.04 3.93 3.82 3ijeB1 PHE 370 H 0.08 0.17 0.16 -0.55 8.34 8.19 3ijeB1 PHE 370 HA -0.03 0.46 1.14 -0.75 4.62 5.44 3ijeB1 PHE 370 HB2 -0.02 -0.12 -0.19 -0.04 3.15 2.77 3ijeB1 PHE 370 HB3 0.05 0.23 -0.17 -0.04 3.06 3.13 3ijeB1 PHE 370 HD2 -0.05 0.03 -0.16 -0.04 7.28 7.06 3ijeB1 PHE 370 HE2 -0.06 0.01 -0.18 -0.04 7.38 7.11 3ijeB1 PHE 370 HZ -0.02 0.02 -0.18 -0.04 7.32 7.10 3ijeB1 ASN 371 H 0.10 0.64 0.42 -0.55 8.53 9.14 3ijeB1 ASN 371 HA 0.07 -0.01 0.82 -0.75 4.76 4.89 3ijeB1 ASN 371 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 3ijeB1 ASN 371 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 3ijeB1 ASN 371 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 3ijeB1 ASN 371 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 3ijeB1 ALA 372 H 0.03 0.70 0.29 -0.55 8.40 8.87 3ijeB1 ALA 372 HA -0.20 0.20 1.10 -0.75 4.34 4.69 3ijeB1 ALA 372 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 3ijeB1 THR 373 H -0.37 0.82 0.29 -0.55 8.28 8.47 3ijeB1 THR 373 HA -0.12 0.29 0.94 -0.75 4.39 4.75 3ijeB1 THR 373 HB -0.15 -0.04 0.06 -0.04 4.32 4.16 3ijeB1 THR 373 HG23 -0.09 0.01 -0.30 -0.04 1.22 0.80 3ijeB1 CYS 374 H -0.12 0.10 0.14 -0.55 8.50 8.08 3ijeB1 CYS 374 HA -0.16 0.19 0.96 -0.75 4.58 4.82 3ijeB1 CYS 374 HB2 -0.09 -0.01 -0.06 -0.04 2.97 2.77 3ijeB1 CYS 374 HB3 -0.10 0.05 0.03 -0.04 2.97 2.90 3ijeB1 LEU 375 H -0.09 0.09 0.15 -0.55 8.37 7.98 3ijeB1 LEU 375 HA -0.11 0.19 0.80 -0.75 4.35 4.47 3ijeB1 LEU 375 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 3ijeB1 LEU 375 HB3 -0.08 -0.05 0.18 -0.04 1.64 1.65 3ijeB1 LEU 375 HG -0.14 -0.01 -0.14 -0.04 1.64 1.30 3ijeB1 LEU 375 HD13 -0.25 0.01 0.11 -0.04 0.93 0.76 3ijeB1 LEU 375 HD23 -0.37 -0.01 -0.00 -0.04 0.89 0.47 3ijeB1 ASN 376 H -0.09 0.20 0.05 -0.55 8.53 8.14 3ijeB1 ASN 376 HA -0.06 0.07 0.34 -0.75 4.76 4.36 3ijeB1 ASN 376 HB2 -0.06 -0.03 -0.02 -0.04 2.88 2.72 3ijeB1 ASN 376 HB3 -0.05 0.02 0.15 -0.04 2.79 2.86 3ijeB1 ASN 376 HD21 -0.10 0.39 0.04 -0.04 7.03 7.32 3ijeB1 ASN 376 HD22 -0.07 -0.08 -0.02 -0.04 7.74 7.52 3ijeB1 ASN 377 H -0.04 0.10 0.19 -0.55 8.53 8.23 3ijeB1 ASN 377 HA -0.05 0.23 0.78 -0.75 4.76 4.97 3ijeB1 ASN 377 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 3ijeB1 ASN 377 HB3 -0.03 -0.01 0.16 -0.04 2.79 2.87 3ijeB1 ASN 377 HD21 -0.03 -0.01 -0.18 -0.04 7.03 6.76 3ijeB1 ASN 377 HD22 -0.04 0.22 -0.12 -0.04 7.74 7.76 3ijeB1 GLU 378 H -0.05 0.62 0.15 -0.55 8.60 8.77 3ijeB1 GLU 378 HA -0.02 0.04 0.64 -0.75 4.29 4.20 3ijeB1 GLU 378 HB2 -0.03 0.01 0.21 -0.04 2.09 2.24 3ijeB1 GLU 378 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 3ijeB1 GLU 378 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 3ijeB1 GLU 378 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 3ijeB1 VAL 379 H -0.02 0.17 0.20 -0.55 8.24 8.03 3ijeB1 VAL 379 HA -0.05 0.28 0.85 -0.75 4.13 4.46 3ijeB1 VAL 379 HB -0.03 0.02 -0.07 -0.04 2.12 1.99 3ijeB1 VAL 379 HG13 -0.02 0.01 0.13 -0.04 0.97 1.04 3ijeB1 VAL 379 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 3ijeB1 ILE 380 H -0.03 0.73 0.35 -0.55 8.25 8.75 3ijeB1 ILE 380 HA -0.00 0.17 0.95 -0.75 4.18 4.55 3ijeB1 ILE 380 HB -0.00 0.03 0.07 -0.04 1.89 1.95 3ijeB1 ILE 380 HG12 -0.03 0.18 0.24 -0.04 1.49 1.84 3ijeB1 ILE 380 HG13 0.00 -0.07 0.13 -0.04 1.21 1.22 3ijeB1 ILE 380 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 3ijeB1 ILE 380 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 3ijeB1 PRO 381 HA 0.02 -0.01 0.53 -0.51 4.44 4.48 3ijeB1 PRO 381 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 3ijeB1 PRO 381 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3ijeB1 PRO 381 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 3ijeB1 PRO 381 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 3ijeB1 PRO 381 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3ijeB1 PRO 381 HD3 -0.00 0.26 0.29 -0.04 3.65 4.15 3ijeB1 GLY 382 H 0.04 0.31 0.42 -0.55 8.43 8.65 3ijeB1 GLY 382 HA2 0.05 -0.02 0.47 -0.51 4.01 4.00 3ijeB1 GLY 382 HA3 0.02 0.01 0.54 -0.51 4.01 4.07 3ijeB1 LEU 383 H 0.10 0.23 -0.15 -0.55 8.37 8.01 3ijeB1 LEU 383 HA 0.02 0.09 0.88 -0.75 4.35 4.58 3ijeB1 LEU 383 HB2 0.03 0.11 -0.30 -0.04 1.64 1.44 3ijeB1 LEU 383 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 3ijeB1 LEU 383 HG 0.03 -0.19 0.09 -0.04 1.64 1.53 3ijeB1 LEU 383 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3ijeB1 LEU 383 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 3ijeB1 LYS 384 H -0.06 0.15 0.10 -0.55 8.42 8.06 3ijeB1 LYS 384 HA -0.18 0.21 0.72 -0.75 4.32 4.31 3ijeB1 LYS 384 HB2 -0.99 0.01 0.10 -0.04 1.87 0.94 3ijeB1 LYS 384 HB3 -0.68 -0.02 -0.10 -0.04 1.79 0.94 3ijeB1 LYS 384 HG2 -0.21 -0.04 -0.02 -0.04 1.46 1.14 3ijeB1 LYS 384 HG3 -0.36 0.07 -0.06 -0.04 1.46 1.08 3ijeB1 LYS 384 HD2 -0.18 -0.02 -0.04 -0.04 1.69 1.41 3ijeB1 LYS 384 HD3 -0.20 0.00 -0.02 -0.04 1.68 1.42 3ijeB1 LYS 384 HE2 -0.70 -0.03 -0.11 -0.04 2.99 2.11 3ijeB1 LYS 384 HE3 -0.19 -0.01 -0.07 -0.04 2.99 2.68 3ijeB1 SER 385 H 0.09 0.17 -0.07 -0.55 8.46 8.10 3ijeB1 SER 385 HA -0.03 0.27 1.07 -0.75 4.49 5.05 3ijeB1 SER 385 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.83 3ijeB1 SER 385 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.85 3ijeB1 CYS 386 H 0.06 0.52 0.18 -0.55 8.50 8.71 3ijeB1 CYS 386 HA 0.02 0.04 0.62 -0.75 4.58 4.51 3ijeB1 CYS 386 HB2 0.09 0.04 -0.05 -0.04 2.97 3.02 3ijeB1 CYS 386 HB3 -0.02 0.09 -0.07 -0.04 2.97 2.93 3ijeB1 MET 387 H 0.00 0.16 0.14 -0.55 8.47 8.22 3ijeB1 MET 387 HA -0.00 0.26 0.84 -0.75 4.52 4.86 3ijeB1 MET 387 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 3ijeB1 MET 387 HB3 -0.00 -0.03 -0.15 -0.04 2.03 1.81 3ijeB1 MET 387 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.48 3ijeB1 MET 387 HG3 0.01 0.07 -0.25 -0.04 2.56 2.35 3ijeB1 MET 387 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.87 3ijeB1 GLY 388 H -0.00 0.12 0.12 -0.55 8.43 8.13 3ijeB1 GLY 388 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 3ijeB1 GLY 388 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 3ijeB1 LEU 389 H -0.01 0.56 -0.11 -0.55 8.37 8.25 3ijeB1 LEU 389 HA -0.03 0.05 0.33 -0.75 4.35 3.94 3ijeB1 LEU 389 HB2 -0.02 0.07 -0.17 -0.04 1.64 1.49 3ijeB1 LEU 389 HB3 -0.02 -0.12 0.04 -0.04 1.64 1.51 3ijeB1 LEU 389 HG -0.02 0.03 -0.34 -0.04 1.64 1.27 3ijeB1 LEU 389 HD13 -0.01 -0.02 -0.33 -0.04 0.93 0.53 3ijeB1 LEU 389 HD23 -0.04 -0.04 -0.13 -0.04 0.89 0.64 3ijeB1 LYS 390 H -0.02 0.19 0.20 -0.55 8.42 8.23 3ijeB1 LYS 390 HA -0.02 0.15 0.56 -0.75 4.32 4.25 3ijeB1 LYS 390 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 3ijeB1 LYS 390 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.85 3ijeB1 LYS 390 HG2 -0.02 -0.10 0.02 -0.04 1.46 1.32 3ijeB1 LYS 390 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 3ijeB1 LYS 390 HD2 -0.01 0.14 -0.12 -0.04 1.69 1.66 3ijeB1 LYS 390 HD3 -0.02 -0.07 -0.07 -0.04 1.68 1.48 3ijeB1 LYS 390 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 3ijeB1 LYS 390 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 3ijeB1 ILE 391 H -0.02 0.10 0.11 -0.55 8.25 7.89 3ijeB1 ILE 391 HA -0.02 0.08 0.26 -0.75 4.18 3.74 3ijeB1 ILE 391 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 3ijeB1 ILE 391 HG12 -0.02 0.03 0.02 -0.04 1.49 1.47 3ijeB1 ILE 391 HG13 -0.08 0.07 0.03 -0.04 1.21 1.20 3ijeB1 ILE 391 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 3ijeB1 ILE 391 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 3ijeB1 GLY 392 H -0.00 0.82 0.35 -0.55 8.43 9.05 3ijeB1 GLY 392 HA2 0.01 -0.08 0.45 -0.51 4.01 3.87 3ijeB1 GLY 392 HA3 0.00 0.09 0.86 -0.51 4.01 4.45 3ijeB1 ASP 393 H -0.01 0.48 0.16 -0.55 8.40 8.49 3ijeB1 ASP 393 HA -0.02 0.04 0.47 -0.75 4.63 4.37 3ijeB1 ASP 393 HB2 -0.02 0.03 0.15 -0.04 2.71 2.84 3ijeB1 ASP 393 HB3 -0.03 0.02 -0.01 -0.04 2.70 2.65 3ijeB1 THR 394 H -0.02 0.19 0.21 -0.55 8.28 8.11 3ijeB1 THR 394 HA 0.00 0.18 1.09 -0.75 4.39 4.90 3ijeB1 THR 394 HB -0.02 -0.08 0.13 -0.04 4.32 4.32 3ijeB1 THR 394 HG23 0.00 0.03 -0.20 -0.04 1.22 1.00 3ijeB1 VAL 395 H -0.01 0.40 0.24 -0.55 8.24 8.31 3ijeB1 VAL 395 HA -0.12 0.21 1.01 -0.75 4.13 4.48 3ijeB1 VAL 395 HB -0.34 0.01 0.14 -0.04 2.12 1.90 3ijeB1 VAL 395 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 3ijeB1 VAL 395 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.88 3ijeB1 SER 396 H -0.37 0.71 0.40 -0.55 8.46 8.66 3ijeB1 SER 396 HA -0.04 0.19 1.00 -0.75 4.49 4.89 3ijeB1 SER 396 HB2 -0.05 0.03 -0.10 -0.04 3.95 3.79 3ijeB1 SER 396 HB3 -0.12 0.04 0.03 -0.04 3.93 3.84 3ijeB1 PHE 397 H 0.14 0.40 0.35 -0.55 8.34 8.68 3ijeB1 PHE 397 HA 0.02 0.25 1.08 -0.75 4.62 5.22 3ijeB1 PHE 397 HB2 0.06 -0.03 0.10 -0.04 3.15 3.23 3ijeB1 PHE 397 HB3 0.13 0.03 0.05 -0.04 3.06 3.24 3ijeB1 PHE 397 HD2 -0.02 0.10 -0.09 -0.04 7.28 7.23 3ijeB1 PHE 397 HE2 -0.09 -0.06 -0.39 -0.04 7.38 6.79 3ijeB1 PHE 397 HZ -0.10 0.10 -0.22 -0.04 7.32 7.06 3ijeB1 SER 398 H 0.12 0.60 0.38 -0.55 8.46 9.01 3ijeB1 SER 398 HA -0.02 0.20 1.11 -0.75 4.49 5.03 3ijeB1 SER 398 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 3ijeB1 SER 398 HB3 -0.02 -0.11 0.14 -0.04 3.93 3.90 3ijeB1 ILE 399 H -0.35 0.98 0.50 -0.55 8.25 8.83 3ijeB1 ILE 399 HA -0.50 0.42 1.09 -0.75 4.18 4.43 3ijeB1 ILE 399 HB -1.69 -0.04 -0.02 -0.04 1.89 0.10 3ijeB1 ILE 399 HG12 0.01 0.02 -0.37 -0.04 1.49 1.11 3ijeB1 ILE 399 HG13 -0.15 0.04 -0.19 -0.04 1.21 0.87 3ijeB1 ILE 399 HG23 -0.62 -0.01 -0.12 -0.04 0.93 0.14 3ijeB1 ILE 399 HD13 0.31 0.00 -0.17 -0.04 0.88 0.98 3ijeB1 GLU 400 H -0.43 0.34 0.33 -0.55 8.60 8.30 3ijeB1 GLU 400 HA -0.20 0.19 0.88 -0.75 4.29 4.40 3ijeB1 GLU 400 HB2 -0.14 -0.00 -0.10 -0.04 2.09 1.81 3ijeB1 GLU 400 HB3 -0.15 -0.06 0.12 -0.04 1.99 1.85 3ijeB1 GLU 400 HG2 -0.06 0.09 -0.34 -0.04 2.34 2.00 3ijeB1 GLU 400 HG3 -0.06 -0.03 -0.18 -0.04 2.34 2.04 3ijeB1 ALA 401 H -0.00 0.56 0.21 -0.55 8.40 8.62 3ijeB1 ALA 401 HA -0.02 0.29 0.96 -0.75 4.34 4.82 3ijeB1 ALA 401 HB3 0.19 -0.00 0.03 -0.04 1.41 1.59 3ijeB1 LYS 402 H -0.01 0.64 0.36 -0.55 8.42 8.86 3ijeB1 LYS 402 HA 0.03 0.27 1.10 -0.75 4.32 4.97 3ijeB1 LYS 402 HB2 -0.01 -0.08 -0.17 -0.04 1.87 1.57 3ijeB1 LYS 402 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.76 3ijeB1 LYS 402 HG2 0.01 0.06 -0.29 -0.04 1.46 1.20 3ijeB1 LYS 402 HG3 0.02 0.10 -0.20 -0.04 1.46 1.34 3ijeB1 LYS 402 HD2 0.00 -0.06 -0.18 -0.04 1.69 1.41 3ijeB1 LYS 402 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.46 3ijeB1 LYS 402 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 3ijeB1 LYS 402 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.84 3ijeB1 VAL 403 H 0.06 0.51 0.31 -0.55 8.24 8.57 3ijeB1 VAL 403 HA 0.07 0.18 0.82 -0.75 4.13 4.45 3ijeB1 VAL 403 HB 0.29 -0.05 -0.01 -0.04 2.12 2.30 3ijeB1 VAL 403 HG13 0.09 -0.01 -0.02 -0.04 0.97 0.99 3ijeB1 VAL 403 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 3ijeB1 ARG 404 H -0.03 0.43 0.15 -0.55 8.46 8.45 3ijeB1 ARG 404 HA -0.02 0.11 0.96 -0.75 4.34 4.63 3ijeB1 ARG 404 HB2 -0.01 0.09 -0.01 -0.04 1.90 1.93 3ijeB1 ARG 404 HB3 -0.03 -0.03 0.19 -0.04 1.80 1.88 3ijeB1 ARG 404 HG2 -0.03 -0.07 -0.16 -0.04 1.67 1.37 3ijeB1 ARG 404 HG3 -0.02 0.00 0.00 -0.04 1.67 1.62 3ijeB1 ARG 404 HD2 -0.02 -0.06 -0.12 -0.04 3.22 2.98 3ijeB1 ARG 404 HD3 -0.00 0.17 -0.16 -0.04 3.22 3.19 3ijeB1 GLY 405 H -0.03 0.09 0.08 -0.55 8.43 8.02 3ijeB1 GLY 405 HA2 -0.05 0.10 0.26 -0.51 4.01 3.82 3ijeB1 GLY 405 HA3 -0.07 0.06 0.47 -0.51 4.01 3.96 3ijeB1 CYS 406 H -0.10 0.15 0.03 -0.55 8.50 8.03 3ijeB1 CYS 406 HA -0.13 0.19 0.72 -0.75 4.58 4.60 3ijeB1 CYS 406 HB2 -0.06 -0.02 -0.13 -0.04 2.97 2.72 3ijeB1 CYS 406 HB3 -0.07 -0.06 0.16 -0.04 2.97 2.96 3ijeB1 PRO 407 HA -0.21 0.04 0.45 -0.51 4.44 4.21 3ijeB1 PRO 407 HB2 -0.91 0.11 -0.00 -0.04 2.28 1.44 3ijeB1 PRO 407 HB3 -0.39 -0.09 0.13 -0.04 2.02 1.63 3ijeB1 PRO 407 HG2 -1.74 0.02 -0.08 -0.04 2.03 0.20 3ijeB1 PRO 407 HG3 -0.50 0.04 -0.07 -0.04 2.03 1.47 3ijeB1 PRO 407 HD2 -0.87 0.11 0.04 -0.04 3.68 2.91 3ijeB1 PRO 407 HD3 -0.39 0.28 -0.44 -0.04 3.65 3.06 3ijeB1 GLN 408 H -0.09 0.03 0.12 -0.55 8.47 7.98 3ijeB1 GLN 408 HA -0.02 0.04 0.27 -0.75 4.36 3.90 3ijeB1 GLN 408 HB2 0.01 -0.00 0.03 -0.04 2.15 2.15 3ijeB1 GLN 408 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 3ijeB1 GLN 408 HG2 0.07 -0.00 -0.35 -0.04 2.40 2.08 3ijeB1 GLN 408 HG3 0.05 0.01 -0.07 -0.04 2.39 2.33 3ijeB1 GLN 408 HE21 0.39 -0.02 0.01 -0.04 6.97 7.31 3ijeB1 GLN 408 HE22 0.25 -0.03 0.05 -0.04 7.69 7.91 3ijeB1 GLU 409 H 0.01 0.10 0.09 -0.55 8.60 8.26 3ijeB1 GLU 409 HA 0.05 0.16 0.57 -0.75 4.29 4.32 3ijeB1 GLU 409 HB2 0.01 0.01 0.15 -0.04 2.09 2.21 3ijeB1 GLU 409 HB3 0.02 -0.03 0.24 -0.04 1.99 2.18 3ijeB1 GLU 409 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3ijeB1 GLU 409 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 3ijeB1 LYS 410 H 0.11 0.61 -0.05 -0.55 8.42 8.54 3ijeB1 LYS 410 HA 0.04 0.03 0.58 -0.75 4.32 4.22 3ijeB1 LYS 410 HB2 0.04 -0.02 -0.50 -0.04 1.87 1.35 3ijeB1 LYS 410 HB3 0.07 -0.03 -0.16 -0.04 1.79 1.63 3ijeB1 LYS 410 HG2 0.03 0.12 -0.12 -0.04 1.46 1.45 3ijeB1 LYS 410 HG3 0.03 -0.00 0.09 -0.04 1.46 1.53 3ijeB1 LYS 410 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3ijeB1 LYS 410 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 3ijeB1 LYS 410 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3ijeB1 LYS 410 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3ijeB1 GLU 411 H 0.02 0.10 0.12 -0.55 8.60 8.29 3ijeB1 GLU 411 HA -0.03 0.16 0.73 -0.75 4.29 4.39 3ijeB1 GLU 411 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 3ijeB1 GLU 411 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.03 3ijeB1 GLU 411 HG2 -0.08 0.21 -0.27 -0.04 2.34 2.16 3ijeB1 GLU 411 HG3 -0.05 -0.06 -0.13 -0.04 2.34 2.06 3ijeB1 LYS 412 H -0.04 0.57 0.43 -0.55 8.42 8.82 3ijeB1 LYS 412 HA 0.04 0.11 0.94 -0.75 4.32 4.67 3ijeB1 LYS 412 HB2 0.12 -0.00 0.17 -0.04 1.87 2.12 3ijeB1 LYS 412 HB3 0.12 0.07 0.00 -0.04 1.79 1.94 3ijeB1 LYS 412 HG2 0.07 0.02 -0.06 -0.04 1.46 1.46 3ijeB1 LYS 412 HG3 0.13 0.08 -0.14 -0.04 1.46 1.48 3ijeB1 LYS 412 HD2 0.15 -0.08 0.01 -0.04 1.69 1.73 3ijeB1 LYS 412 HD3 0.10 0.07 0.01 -0.04 1.68 1.82 3ijeB1 LYS 412 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 3ijeB1 LYS 412 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.95 3ijeB1 SER 413 H 0.04 0.18 0.23 -0.55 8.46 8.36 3ijeB1 SER 413 HA -0.03 0.24 1.06 -0.75 4.49 5.00 3ijeB1 SER 413 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.95 3ijeB1 SER 413 HB3 -0.06 0.03 -0.07 -0.04 3.93 3.78 3ijeB1 PHE 414 H -0.25 0.47 0.31 -0.55 8.34 8.31 3ijeB1 PHE 414 HA 0.00 0.15 0.68 -0.75 4.62 4.71 3ijeB1 PHE 414 HB2 0.02 0.13 -0.14 -0.04 3.15 3.11 3ijeB1 PHE 414 HB3 0.02 0.16 -0.22 -0.04 3.06 2.98 3ijeB1 PHE 414 HD2 0.02 0.03 -0.20 -0.04 7.28 7.09 3ijeB1 PHE 414 HE2 0.05 -0.02 -0.16 -0.04 7.38 7.21 3ijeB1 PHE 414 HZ 0.10 -0.03 -0.14 -0.04 7.32 7.21 3ijeB1 THR 415 H 0.26 0.52 0.29 -0.55 8.28 8.80 3ijeB1 THR 415 HA -0.11 0.26 1.17 -0.75 4.39 4.96 3ijeB1 THR 415 HB -0.02 0.01 -0.12 -0.04 4.32 4.14 3ijeB1 THR 415 HG23 0.05 -0.03 -0.00 -0.04 1.22 1.19 3ijeB1 ILE 416 H -0.00 0.77 0.35 -0.55 8.25 8.81 3ijeB1 ILE 416 HA 0.10 0.35 1.14 -0.75 4.18 5.02 3ijeB1 ILE 416 HB 0.12 -0.03 0.19 -0.04 1.89 2.13 3ijeB1 ILE 416 HG12 0.39 0.01 -0.08 -0.04 1.49 1.77 3ijeB1 ILE 416 HG13 0.33 -0.05 -0.19 -0.04 1.21 1.26 3ijeB1 ILE 416 HG23 0.12 -0.00 -0.14 -0.04 0.93 0.86 3ijeB1 ILE 416 HD13 0.46 -0.01 -0.13 -0.04 0.88 1.16 3ijeB1 LYS 417 H -0.03 0.42 0.24 -0.55 8.42 8.50 3ijeB1 LYS 417 HA -0.06 0.12 0.86 -0.75 4.32 4.48 3ijeB1 LYS 417 HB2 -0.01 0.36 0.14 -0.04 1.87 2.32 3ijeB1 LYS 417 HB3 -0.01 -0.12 -0.14 -0.04 1.79 1.48 3ijeB1 LYS 417 HG2 -0.01 -0.15 -0.16 -0.04 1.46 1.09 3ijeB1 LYS 417 HG3 -0.04 -0.02 -0.30 -0.04 1.46 1.06 3ijeB1 LYS 417 HD2 0.01 -0.01 -0.16 -0.04 1.69 1.49 3ijeB1 LYS 417 HD3 0.00 -0.11 -0.12 -0.04 1.68 1.41 3ijeB1 LYS 417 HE2 0.04 0.15 -0.09 -0.04 2.99 3.05 3ijeB1 LYS 417 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 3ijeB1 PRO 418 HA -0.31 0.18 0.64 -0.51 4.44 4.45 3ijeB1 PRO 418 HB2 -1.19 0.12 -0.10 -0.04 2.28 1.07 3ijeB1 PRO 418 HB3 -0.67 -0.04 -0.05 -0.04 2.02 1.22 3ijeB1 PRO 418 HG2 -0.79 0.04 -0.01 -0.04 2.03 1.23 3ijeB1 PRO 418 HG3 -0.39 -0.02 -0.04 -0.04 2.03 1.53 3ijeB1 PRO 418 HD2 -0.06 0.28 0.15 -0.04 3.68 4.01 3ijeB1 PRO 418 HD3 -0.11 0.06 0.16 -0.04 3.65 3.72 3ijeB1 VAL 419 H -0.19 0.56 0.29 -0.55 8.24 8.35 3ijeB1 VAL 419 HA -0.06 0.01 0.38 -0.75 4.13 3.71 3ijeB1 VAL 419 HB -0.07 -0.05 0.13 -0.04 2.12 2.08 3ijeB1 VAL 419 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 3ijeB1 VAL 419 HG23 -0.11 0.07 0.02 -0.04 0.95 0.89 3ijeB1 GLY 420 H 0.00 0.15 0.20 -0.55 8.43 8.24 3ijeB1 GLY 420 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 3ijeB1 GLY 420 HA3 0.04 0.05 0.30 -0.51 4.01 3.90 3ijeB1 PHE 421 H 0.22 0.39 -0.39 -0.55 8.34 8.01 3ijeB1 PHE 421 HA -0.09 0.07 0.71 -0.75 4.62 4.56 3ijeB1 PHE 421 HB2 -0.07 0.23 0.01 -0.04 3.15 3.28 3ijeB1 PHE 421 HB3 -0.06 -0.11 -0.06 -0.04 3.06 2.78 3ijeB1 PHE 421 HD2 -0.09 0.01 -0.20 -0.04 7.28 6.96 3ijeB1 PHE 421 HE2 -0.11 0.12 0.03 -0.04 7.38 7.38 3ijeB1 PHE 421 HZ -0.12 -0.01 -0.06 -0.04 7.32 7.09 3ijeB1 LYS 422 H -0.03 0.05 0.15 -0.55 8.42 8.04 3ijeB1 LYS 422 HA 0.05 0.15 0.61 -0.75 4.32 4.38 3ijeB1 LYS 422 HB2 0.05 0.21 0.09 -0.04 1.87 2.17 3ijeB1 LYS 422 HB3 0.05 -0.13 0.13 -0.04 1.79 1.80 3ijeB1 LYS 422 HG2 0.05 -0.10 -0.15 -0.04 1.46 1.22 3ijeB1 LYS 422 HG3 0.05 -0.02 -0.25 -0.04 1.46 1.19 3ijeB1 LYS 422 HD2 0.04 0.07 0.04 -0.04 1.69 1.80 3ijeB1 LYS 422 HD3 0.06 0.11 -0.04 -0.04 1.68 1.77 3ijeB1 LYS 422 HE2 0.04 -0.09 -0.06 -0.04 2.99 2.84 3ijeB1 LYS 422 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3ijeB1 ASP 423 H 0.09 -0.04 0.03 -0.55 8.40 7.92 3ijeB1 ASP 423 HA 0.05 0.07 0.35 -0.75 4.63 4.35 3ijeB1 ASP 423 HB2 0.15 0.00 -0.00 -0.04 2.71 2.82 3ijeB1 ASP 423 HB3 0.07 0.05 0.05 -0.04 2.70 2.82 3ijeB1 SER 424 H 0.03 0.23 0.21 -0.55 8.46 8.38 3ijeB1 SER 424 HA 0.00 0.08 0.70 -0.75 4.49 4.53 3ijeB1 SER 424 HB2 -0.01 -0.02 -0.20 -0.04 3.95 3.68 3ijeB1 SER 424 HB3 0.01 0.20 -0.37 -0.04 3.93 3.73 3ijeB1 LEU 425 H -0.01 0.63 0.32 -0.55 8.37 8.76 3ijeB1 LEU 425 HA -0.05 0.25 0.87 -0.75 4.35 4.67 3ijeB1 LEU 425 HB2 0.02 0.06 0.09 -0.04 1.64 1.76 3ijeB1 LEU 425 HB3 0.01 -0.03 0.21 -0.04 1.64 1.79 3ijeB1 LEU 425 HG -0.16 -0.06 -0.38 -0.04 1.64 1.00 3ijeB1 LEU 425 HD13 -0.09 0.04 -0.48 -0.04 0.93 0.35 3ijeB1 LEU 425 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 3ijeB1 ILE 426 H -0.10 0.74 0.35 -0.55 8.25 8.69 3ijeB1 ILE 426 HA -0.18 0.18 1.03 -0.75 4.18 4.46 3ijeB1 ILE 426 HB -0.10 -0.04 0.24 -0.04 1.89 1.95 3ijeB1 ILE 426 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.29 3ijeB1 ILE 426 HG13 -0.06 0.01 -0.14 -0.04 1.21 0.97 3ijeB1 ILE 426 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.56 3ijeB1 ILE 426 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 3ijeB1 VAL 427 H -0.54 0.89 0.35 -0.55 8.24 8.39 3ijeB1 VAL 427 HA -0.36 0.32 0.98 -0.75 4.13 4.32 3ijeB1 VAL 427 HB -1.90 -0.02 0.10 -0.04 2.12 0.27 3ijeB1 VAL 427 HG13 -0.24 -0.00 -0.21 -0.04 0.97 0.48 3ijeB1 VAL 427 HG23 -0.39 0.00 -0.24 -0.04 0.95 0.28 3ijeB1 GLN 428 H -0.21 0.29 0.21 -0.55 8.47 8.22 3ijeB1 GLN 428 HA -0.12 0.08 0.67 -0.75 4.36 4.23 3ijeB1 GLN 428 HB2 -0.12 -0.08 0.16 -0.04 2.15 2.08 3ijeB1 GLN 428 HB3 -0.09 0.03 -0.08 -0.04 2.02 1.84 3ijeB1 GLN 428 HG2 -0.08 0.02 -0.08 -0.04 2.40 2.21 3ijeB1 GLN 428 HG3 -0.12 -0.01 -0.09 -0.04 2.39 2.13 3ijeB1 GLN 428 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.80 3ijeB1 GLN 428 HE22 -0.06 0.02 -0.08 -0.04 7.69 7.52 3ijeB1 VAL 429 H -0.07 0.90 0.49 -0.55 8.24 9.02 3ijeB1 VAL 429 HA -0.18 0.22 0.99 -0.75 4.13 4.41 3ijeB1 VAL 429 HB -0.19 -0.02 0.22 -0.04 2.12 2.09 3ijeB1 VAL 429 HG13 -0.63 -0.03 -0.16 -0.04 0.97 0.11 3ijeB1 VAL 429 HG23 0.19 0.03 -0.05 -0.04 0.95 1.08 3ijeB1 THR 430 H -0.22 0.81 0.42 -0.55 8.28 8.73 3ijeB1 THR 430 HA -0.19 0.08 0.84 -0.75 4.39 4.37 3ijeB1 THR 430 HB -0.10 0.01 0.11 -0.04 4.32 4.30 3ijeB1 THR 430 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 3ijeB1 PHE 431 H 0.01 0.19 0.02 -0.55 8.34 8.01 3ijeB1 PHE 431 HA -0.01 0.22 0.84 -0.75 4.62 4.92 3ijeB1 PHE 431 HB2 -0.01 0.06 0.09 -0.04 3.15 3.25 3ijeB1 PHE 431 HB3 -0.01 0.04 -0.06 -0.04 3.06 2.99 3ijeB1 PHE 431 HD2 0.00 0.13 -0.06 -0.04 7.28 7.31 3ijeB1 PHE 431 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 3ijeB1 PHE 431 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 3ijeB1 ASP 432 H 0.07 0.74 0.13 -0.55 8.40 8.79 3ijeB1 ASP 432 HA 0.02 0.03 0.50 -0.75 4.63 4.43 3ijeB1 ASP 432 HB2 -0.01 -0.04 -0.12 -0.04 2.71 2.50 3ijeB1 ASP 432 HB3 -0.01 0.06 -0.12 -0.04 2.70 2.60 3ijeB1 CYS 433 H 0.03 0.30 -0.07 -0.55 8.50 8.22 3ijeB1 CYS 433 HA -0.02 0.18 0.68 -0.75 4.58 4.67 3ijeB1 CYS 433 HB2 -0.03 -0.05 0.10 -0.04 2.97 2.95 3ijeB1 CYS 433 HB3 0.00 0.09 -0.13 -0.04 2.97 2.89 3ijeB1 ASP 434 H -0.01 0.31 -0.07 -0.55 8.40 8.08 3ijeB1 ASP 434 HA -0.05 0.02 0.44 -0.75 4.63 4.29 3ijeB1 ASP 434 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.61 3ijeB1 ASP 434 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.63 3ijeB1 CYS 435 H -0.06 0.06 0.06 -0.55 8.50 8.02 3ijeB1 CYS 435 HA -0.01 0.20 0.47 -0.75 4.58 4.48 3ijeB1 CYS 435 HB2 -0.05 -0.09 0.03 -0.04 2.97 2.82 3ijeB1 CYS 435 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 3ijeB1 ALA 436 H 0.02 0.20 0.15 -0.55 8.40 8.22 3ijeB1 ALA 436 HA 0.01 0.14 0.38 -0.75 4.34 4.12 3ijeB1 ALA 436 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 3ijeB1 CYS 437 H 0.03 0.05 -0.26 -0.55 8.50 7.77 3ijeB1 CYS 437 HA 0.04 0.16 0.59 -0.75 4.58 4.62 3ijeB1 CYS 437 HB2 0.06 0.03 0.15 -0.04 2.97 3.17 3ijeB1 CYS 437 HB3 0.06 0.04 0.06 -0.04 2.97 3.09 3ijeB1 GLN 438 H -0.00 0.33 -0.46 -0.55 8.47 7.80 3ijeB1 GLN 438 HA -0.02 0.00 0.31 -0.75 4.36 3.90 3ijeB1 GLN 438 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 3ijeB1 GLN 438 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.96 3ijeB1 GLN 438 HG2 -0.05 -0.15 0.08 -0.04 2.40 2.25 3ijeB1 GLN 438 HG3 -0.04 -0.02 0.09 -0.04 2.39 2.38 3ijeB1 GLN 438 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.88 3ijeB1 GLN 438 HE22 -0.04 0.08 0.02 -0.04 7.69 7.71 3ijeB1 ALA 439 H 0.01 0.14 -0.17 -0.55 8.40 7.83 3ijeB1 ALA 439 HA 0.01 0.09 0.39 -0.75 4.34 4.07 3ijeB1 ALA 439 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3ijeB1 GLN 440 H 0.02 0.05 -0.39 -0.55 8.47 7.61 3ijeB1 GLN 440 HA 0.03 0.07 0.58 -0.75 4.36 4.29 3ijeB1 GLN 440 HB2 0.04 -0.03 0.23 -0.04 2.15 2.36 3ijeB1 GLN 440 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 3ijeB1 GLN 440 HG2 0.02 0.01 -0.01 -0.04 2.40 2.39 3ijeB1 GLN 440 HG3 0.02 -0.03 0.01 -0.04 2.39 2.34 3ijeB1 GLN 440 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 3ijeB1 GLN 440 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3ijeB1 ALA 441 H 0.04 0.45 -0.10 -0.55 8.40 8.25 3ijeB1 ALA 441 HA 0.14 -0.05 0.66 -0.75 4.34 4.34 3ijeB1 ALA 441 HB3 0.05 0.10 0.05 -0.04 1.41 1.57 3ijeB1 GLU 442 H 0.10 0.16 0.07 -0.55 8.60 8.38 3ijeB1 GLU 442 HA 0.02 0.19 0.95 -0.75 4.29 4.70 3ijeB1 GLU 442 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 3ijeB1 GLU 442 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 3ijeB1 GLU 442 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 3ijeB1 GLU 442 HG3 0.01 -0.06 -0.17 -0.04 2.34 2.08 3ijeB1 PRO 443 HA 0.07 -0.03 0.74 -0.51 4.44 4.71 3ijeB1 PRO 443 HB2 0.03 0.08 0.13 -0.04 2.28 2.47 3ijeB1 PRO 443 HB3 0.04 -0.03 0.18 -0.04 2.02 2.17 3ijeB1 PRO 443 HG2 0.02 -0.06 0.19 -0.04 2.03 2.14 3ijeB1 PRO 443 HG3 0.02 0.08 0.12 -0.04 2.03 2.22 3ijeB1 PRO 443 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 3ijeB1 PRO 443 HD3 0.03 0.34 0.26 -0.04 3.65 4.23 3ijeB1 ASN 444 H 0.00 0.06 0.11 -0.55 8.53 8.16 3ijeB1 ASN 444 HA 0.01 -0.05 0.39 -0.75 4.76 4.35 3ijeB1 ASN 444 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.83 3ijeB1 ASN 444 HB3 -0.05 0.06 0.01 -0.04 2.79 2.76 3ijeB1 ASN 444 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 3ijeB1 ASN 444 HD22 0.01 -0.01 0.08 -0.04 7.74 7.78 3ijeB1 SER 445 H 0.01 0.06 -0.00 -0.55 8.46 7.99 3ijeB1 SER 445 HA -0.00 -0.10 0.46 -0.75 4.49 4.09 3ijeB1 SER 445 HB2 0.04 -0.06 0.01 -0.04 3.95 3.90 3ijeB1 SER 445 HB3 0.08 0.05 -0.15 -0.04 3.93 3.87 3ijeB1 HIS 446 H 0.12 0.08 0.39 -0.55 8.41 8.46 3ijeB1 HIS 446 HA -0.07 0.29 0.28 -0.75 4.63 4.38 3ijeB1 HIS 446 HB2 -0.06 -0.08 0.19 -0.04 3.26 3.27 3ijeB1 HIS 446 HB3 -0.05 -0.03 0.18 -0.04 3.20 3.26 3ijeB1 HIS 446 HD2 -0.03 -0.00 0.11 -0.04 6.97 7.00 3ijeB1 HIS 446 HE1 -0.06 -0.04 -0.03 -0.04 7.75 7.58 3ijeB1 ARG 447 H 0.11 0.10 0.03 -0.55 8.46 8.15 3ijeB1 ARG 447 HA -0.10 -0.06 0.35 -0.75 4.34 3.76 3ijeB1 ARG 447 HB2 -0.56 0.07 -0.42 -0.04 1.90 0.95 3ijeB1 ARG 447 HB3 -0.46 0.10 0.11 -0.04 1.80 1.50 3ijeB1 ARG 447 HG2 -0.43 0.00 -0.03 -0.04 1.67 1.18 3ijeB1 ARG 447 HG3 -0.37 -0.06 0.04 -0.04 1.67 1.23 3ijeB1 ARG 447 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.08 3ijeB1 ARG 447 HD3 -0.19 0.02 -0.05 -0.04 3.22 2.95 3ijeB1 CYS 448 H -0.07 0.60 -0.58 -0.55 8.50 7.91 3ijeB1 CYS 448 HA 0.15 0.05 0.66 -0.75 4.58 4.68 3ijeB1 CYS 448 HB2 0.35 -0.04 -0.16 -0.04 2.97 3.08 3ijeB1 CYS 448 HB3 0.05 0.06 -0.10 -0.04 2.97 2.95 3ijeB1 ASN 449 H 0.00 0.27 -0.29 -0.55 8.53 7.97 3ijeB1 ASN 449 HA -0.01 0.01 0.20 -0.75 4.76 4.20 3ijeB1 ASN 449 HB2 -0.07 0.23 -0.30 -0.04 2.88 2.70 3ijeB1 ASN 449 HB3 -0.04 -0.11 -0.01 -0.04 2.79 2.59 3ijeB1 ASN 449 HD21 0.03 0.11 -0.17 -0.04 7.03 6.95 3ijeB1 ASN 449 HD22 -0.02 0.24 -0.74 -0.04 7.74 7.19 3ijeB1 ASN 450 H -0.04 0.11 0.02 -0.55 8.53 8.08 3ijeB1 ASN 450 HA -0.04 0.09 0.50 -0.75 4.76 4.55 3ijeB1 ASN 450 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.88 3ijeB1 ASN 450 HB3 -0.04 0.01 0.20 -0.04 2.79 2.92 3ijeB1 ASN 450 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 3ijeB1 ASN 450 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 3ijeB1 GLY 451 H -0.09 0.68 -0.07 -0.55 8.43 8.40 3ijeB1 GLY 451 HA2 -0.19 0.05 0.45 -0.51 4.01 3.80 3ijeB1 GLY 451 HA3 -0.34 0.04 0.17 -0.51 4.01 3.37 3ijeB1 ASN 452 H -0.60 0.20 -0.01 -0.55 8.53 7.56 3ijeB1 ASN 452 HA -0.09 0.20 0.69 -0.75 4.76 4.81 3ijeB1 ASN 452 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.95 3ijeB1 ASN 452 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.78 3ijeB1 ASN 452 HD21 0.00 -0.02 -0.15 -0.04 7.03 6.83 3ijeB1 ASN 452 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 3ijeB1 GLY 453 H -0.08 0.89 0.17 -0.55 8.43 8.87 3ijeB1 GLY 453 HA2 0.01 -0.08 0.70 -0.51 4.01 4.13 3ijeB1 GLY 453 HA3 -0.05 0.01 0.50 -0.51 4.01 3.95 3ijeB1 THR 454 H 0.03 0.54 0.35 -0.55 8.28 8.66 3ijeB1 THR 454 HA 0.05 0.17 1.00 -0.75 4.39 4.86 3ijeB1 THR 454 HB 0.04 -0.06 -0.05 -0.04 4.32 4.21 3ijeB1 THR 454 HG23 0.04 0.05 -0.10 -0.04 1.22 1.17 3ijeB1 PHE 455 H 0.14 0.15 0.16 -0.55 8.34 8.24 3ijeB1 PHE 455 HA 0.00 0.15 0.88 -0.75 4.62 4.90 3ijeB1 PHE 455 HB2 -0.04 0.04 -0.15 -0.04 3.15 2.96 3ijeB1 PHE 455 HB3 -0.04 0.17 -0.00 -0.04 3.06 3.14 3ijeB1 PHE 455 HD2 -0.02 -0.03 -0.24 -0.04 7.28 6.95 3ijeB1 PHE 455 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 3ijeB1 PHE 455 HZ 0.00 -0.07 -0.09 -0.04 7.32 7.12 3ijeB1 GLU 456 H -0.69 0.75 0.38 -0.55 8.60 8.49 3ijeB1 GLU 456 HA -0.02 0.01 0.23 -0.75 4.29 3.76 3ijeB1 GLU 456 HB2 0.00 0.04 0.20 -0.04 2.09 2.29 3ijeB1 GLU 456 HB3 0.00 0.32 0.31 -0.04 1.99 2.58 3ijeB1 GLU 456 HG2 -0.07 -0.01 -0.18 -0.04 2.34 2.04 3ijeB1 GLU 456 HG3 -0.06 -0.03 -0.37 -0.04 2.34 1.84 3ijeB1 CYS 457 H 0.02 0.30 0.14 -0.55 8.50 8.41 3ijeB1 CYS 457 HA 0.08 -0.00 0.42 -0.75 4.58 4.32 3ijeB1 CYS 457 HB2 0.14 0.02 0.00 -0.04 2.97 3.09 3ijeB1 CYS 457 HB3 0.30 0.11 0.18 -0.04 2.97 3.52 3ijeB1 GLY 458 H -0.05 0.09 -0.09 -0.55 8.43 7.83 3ijeB1 GLY 458 HA2 -0.01 -0.12 0.37 -0.51 4.01 3.75 3ijeB1 GLY 458 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 3ijeB1 VAL 459 H -0.24 0.77 -0.20 -0.55 8.24 8.01 3ijeB1 VAL 459 HA -0.11 0.07 0.59 -0.75 4.13 3.92 3ijeB1 VAL 459 HB -0.03 0.03 -0.08 -0.04 2.12 2.00 3ijeB1 VAL 459 HG13 0.38 0.04 -0.15 -0.04 0.97 1.19 3ijeB1 VAL 459 HG23 0.04 0.04 0.08 -0.04 0.95 1.07 3ijeB1 CYS 460 H -0.05 0.33 0.23 -0.55 8.50 8.47 3ijeB1 CYS 460 HA -0.12 0.02 0.91 -0.75 4.58 4.64 3ijeB1 CYS 460 HB2 0.04 0.50 0.16 -0.04 2.97 3.62 3ijeB1 CYS 460 HB3 -0.10 -0.18 0.00 -0.04 2.97 2.65 3ijeB1 ARG 461 H -0.00 0.27 0.22 -0.55 8.46 8.39 3ijeB1 ARG 461 HA 0.03 0.13 0.84 -0.75 4.34 4.59 3ijeB1 ARG 461 HB2 0.02 -0.05 -0.01 -0.04 1.90 1.82 3ijeB1 ARG 461 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 3ijeB1 ARG 461 HG2 0.00 0.14 -0.03 -0.04 1.67 1.74 3ijeB1 ARG 461 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.55 3ijeB1 ARG 461 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.06 3ijeB1 ARG 461 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3ijeB1 CYS 462 H 0.06 0.11 0.18 -0.55 8.50 8.30 3ijeB1 CYS 462 HA 0.03 -0.02 0.92 -0.75 4.58 4.75 3ijeB1 CYS 462 HB2 0.14 -0.24 0.23 -0.04 2.97 3.06 3ijeB1 CYS 462 HB3 0.06 0.04 0.10 -0.04 2.97 3.13 3ijeB1 GLY 463 H 0.14 0.14 0.25 -0.55 8.43 8.42 3ijeB1 GLY 463 HA2 0.11 0.04 0.27 -0.51 4.01 3.92 3ijeB1 GLY 463 HA3 0.20 0.07 0.31 -0.51 4.01 4.07 3ijeB1 PRO 464 HA 0.04 -0.04 0.33 -0.51 4.44 4.26 3ijeB1 PRO 464 HB2 0.01 0.03 0.16 -0.04 2.28 2.44 3ijeB1 PRO 464 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3ijeB1 PRO 464 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 3ijeB1 PRO 464 HG3 0.04 0.03 0.10 -0.04 2.03 2.15 3ijeB1 PRO 464 HD2 0.11 0.10 0.14 -0.04 3.68 3.99 3ijeB1 PRO 464 HD3 0.08 0.10 0.18 -0.04 3.65 3.96 3ijeB1 GLY 465 H 0.03 0.03 0.16 -0.55 8.43 8.11 3ijeB1 GLY 465 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 3ijeB1 GLY 465 HA3 -0.16 0.03 0.59 -0.51 4.01 3.96 3ijeB1 TRP 466 H 0.14 -0.06 0.01 -0.55 7.97 7.52 3ijeB1 TRP 466 HA -0.02 0.15 0.32 -0.75 4.62 4.31 3ijeB1 TRP 466 HB2 -0.00 0.10 -0.31 -0.04 3.23 2.98 3ijeB1 TRP 466 HB3 -0.01 0.00 -0.01 -0.04 3.23 3.17 3ijeB1 TRP 466 HD1 -0.06 0.09 -0.75 -0.04 7.22 6.45 3ijeB1 TRP 466 HE1 -0.06 -0.14 -0.16 -0.04 10.20 9.80 3ijeB1 TRP 466 HE3 0.00 -0.02 -0.21 -0.04 7.59 7.32 3ijeB1 TRP 466 HZ2 -0.02 -0.06 -0.02 -0.04 7.44 7.30 3ijeB1 TRP 466 HZ3 0.00 -0.04 -0.01 -0.04 7.13 7.05 3ijeB1 TRP 466 HH2 -0.00 -0.06 -0.00 -0.04 7.19 7.08 3ijeB1 LEU 467 H 0.23 0.11 0.10 -0.55 8.37 8.27 3ijeB1 LEU 467 HA 0.09 -0.11 0.40 -0.75 4.35 3.98 3ijeB1 LEU 467 HB2 0.09 0.15 0.14 -0.04 1.64 1.98 3ijeB1 LEU 467 HB3 0.07 -0.02 0.22 -0.04 1.64 1.87 3ijeB1 LEU 467 HG 0.09 0.06 0.10 -0.04 1.64 1.84 3ijeB1 LEU 467 HD13 0.08 -0.09 -0.22 -0.04 0.93 0.65 3ijeB1 LEU 467 HD23 0.05 0.01 0.04 -0.04 0.89 0.94 3ijeB1 GLY 468 H 0.07 0.07 0.10 -0.55 8.43 8.12 3ijeB1 GLY 468 HA2 0.06 0.10 0.40 -0.51 4.01 4.06 3ijeB1 GLY 468 HA3 0.05 0.00 0.62 -0.51 4.01 4.17 3ijeB1 SER 469 H 0.04 0.12 0.09 -0.55 8.46 8.17 3ijeB1 SER 469 HA 0.02 0.09 0.33 -0.75 4.49 4.18 3ijeB1 SER 469 HB2 0.02 -0.13 0.11 -0.04 3.95 3.91 3ijeB1 SER 469 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 3ijeB1 GLN 470 H 0.02 -0.06 -0.24 -0.55 8.47 7.64 3ijeB1 GLN 470 HA 0.01 0.14 0.69 -0.75 4.36 4.45 3ijeB1 GLN 470 HB2 0.00 -0.08 0.05 -0.04 2.15 2.09 3ijeB1 GLN 470 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 3ijeB1 GLN 470 HG2 0.02 0.04 -0.04 -0.04 2.40 2.38 3ijeB1 GLN 470 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.25 3ijeB1 GLN 470 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3ijeB1 GLN 470 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 3ijeB1 CYS 471 H -0.04 0.01 -0.17 -0.55 8.50 7.76 3ijeB1 CYS 471 HA -0.07 0.40 0.33 -0.75 4.58 4.49 3ijeB1 CYS 471 HB2 -0.12 0.07 -0.55 -0.04 2.97 2.32 3ijeB1 CYS 471 HB3 -0.25 -0.11 -0.08 -0.04 2.97 2.49 3ijeB1 GLU 472 H 0.02 0.54 0.10 -0.55 8.60 8.72 3ijeB1 GLU 472 HA -0.03 0.12 0.68 -0.75 4.29 4.31 3ijeB1 GLU 472 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.96 3ijeB1 GLU 472 HB3 -0.13 -0.07 0.03 -0.04 1.99 1.77 3ijeB1 GLU 472 HG2 -0.03 0.14 -0.03 -0.04 2.34 2.38 3ijeB1 GLU 472 HG3 -0.01 -0.16 -0.43 -0.04 2.34 1.70 3ijeB1 CYS 473 H -0.31 0.06 0.04 -0.55 8.50 7.75 3ijeB1 CYS 473 HA -0.25 -0.06 0.33 -0.75 4.58 3.84 3ijeB1 CYS 473 HB2 0.01 -0.05 -0.13 -0.04 2.97 2.76 3ijeB1 CYS 473 HB3 -0.26 -0.03 -0.11 -0.04 2.97 2.53 3ijeB1 SER 474 H -0.11 0.04 0.03 -0.55 8.46 7.88 3ijeB1 SER 474 HA -0.53 0.28 0.33 -0.75 4.49 3.82 3ijeB1 SER 474 HB2 -0.78 0.15 0.07 -0.04 3.95 3.35 3ijeB1 SER 474 HB3 -0.88 -0.05 0.08 -0.04 3.93 3.04 3ijeB1 GLU 475 H -0.10 0.11 -0.15 -0.55 8.60 7.91 3ijeB1 GLU 475 HA -0.05 0.12 0.64 -0.75 4.29 4.24 3ijeB1 GLU 475 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 3ijeB1 GLU 475 HB3 -0.13 0.14 -0.21 -0.04 1.99 1.75 3ijeB1 GLU 475 HG2 -0.11 -0.03 0.03 -0.04 2.34 2.19 3ijeB1 GLU 475 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.25 3ijeB1 GLU 476 H 0.02 0.18 -0.09 -0.55 8.60 8.17 3ijeB1 GLU 476 HA 0.07 -0.10 0.30 -0.75 4.29 3.80 3ijeB1 GLU 476 HB2 0.02 0.05 -0.18 -0.04 2.09 1.93 3ijeB1 GLU 476 HB3 0.02 0.14 0.13 -0.04 1.99 2.24 3ijeB1 GLU 476 HG2 0.05 -0.17 0.19 -0.04 2.34 2.36 3ijeB1 GLU 476 HG3 0.03 0.08 0.06 -0.04 2.34 2.47 3ijeB1 ASP 477 H 0.04 0.11 0.19 -0.55 8.40 8.20 3ijeB1 ASP 477 HA 0.05 0.01 0.34 -0.75 4.63 4.28 3ijeB1 ASP 477 HB2 0.03 0.04 -0.09 -0.04 2.71 2.64 3ijeB1 ASP 477 HB3 0.05 0.14 0.18 -0.04 2.70 3.03 3ijeB1 TYR 478 H 0.10 -0.05 -0.11 -0.55 8.29 7.67 3ijeB1 TYR 478 HA 0.02 0.11 0.45 -0.75 4.56 4.39 3ijeB1 TYR 478 HB2 0.03 0.29 -0.49 -0.04 3.06 2.85 3ijeB1 TYR 478 HB3 0.03 -0.09 -0.34 -0.04 2.98 2.55 3ijeB1 TYR 478 HD2 0.04 0.05 -0.16 -0.04 7.15 7.03 3ijeB1 TYR 478 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 3ijeB1 ARG 479 H 0.16 -0.03 -0.08 -0.55 8.46 7.95 3ijeB1 ARG 479 HA 0.13 0.03 0.37 -0.75 4.34 4.12 3ijeB1 ARG 479 HB2 0.08 -0.07 0.15 -0.04 1.90 2.02 3ijeB1 ARG 479 HB3 0.05 0.00 0.12 -0.04 1.80 1.94 3ijeB1 ARG 479 HG2 0.06 -0.12 0.14 -0.04 1.67 1.71 3ijeB1 ARG 479 HG3 0.05 0.03 0.04 -0.04 1.67 1.75 3ijeB1 ARG 479 HD2 0.03 -0.02 -0.14 -0.04 3.22 3.05 3ijeB1 ARG 479 HD3 0.03 -0.03 -0.24 -0.04 3.22 2.94 3ijeB1 PRO 480 HA -0.00 0.02 0.39 -0.51 4.44 4.34 3ijeB1 PRO 480 HB2 -0.04 0.07 0.08 -0.04 2.28 2.35 3ijeB1 PRO 480 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3ijeB1 PRO 480 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 3ijeB1 PRO 480 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 3ijeB1 PRO 480 HD2 0.04 -0.35 -0.05 -0.04 3.68 3.27 3ijeB1 PRO 480 HD3 0.02 0.14 0.08 -0.04 3.65 3.85 3ijeB1 SER 481 H 0.01 0.28 0.52 -0.55 8.46 8.72 3ijeB1 SER 481 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 3ijeB1 SER 481 HB2 -0.06 0.27 0.24 -0.04 3.95 4.35 3ijeB1 SER 481 HB3 -0.03 0.08 -0.17 -0.04 3.93 3.76 3ijeB1 GLN 482 H 0.01 0.16 0.11 -0.55 8.47 8.20 3ijeB1 GLN 482 HA 0.03 0.04 0.43 -0.75 4.36 4.11 3ijeB1 GLN 482 HB2 0.05 0.15 -0.22 -0.04 2.15 2.09 3ijeB1 GLN 482 HB3 0.05 -0.08 -0.00 -0.04 2.02 1.94 3ijeB1 GLN 482 HG2 0.08 -0.11 -0.08 -0.04 2.40 2.24 3ijeB1 GLN 482 HG3 0.06 0.05 -0.01 -0.04 2.39 2.45 3ijeB1 GLN 482 HE21 0.14 0.11 -0.13 -0.04 6.97 7.05 3ijeB1 GLN 482 HE22 0.11 -0.06 -0.10 -0.04 7.69 7.61 3ijeB1 GLN 483 H 0.03 0.45 0.44 -0.55 8.47 8.84 3ijeB1 GLN 483 HA 0.01 0.03 0.44 -0.75 4.36 4.09 3ijeB1 GLN 483 HB2 0.01 -0.07 -0.29 -0.04 2.15 1.76 3ijeB1 GLN 483 HB3 0.01 0.11 0.26 -0.04 2.02 2.36 3ijeB1 GLN 483 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 3ijeB1 GLN 483 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.29 3ijeB1 GLN 483 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 3ijeB1 GLN 483 HE22 -0.00 -0.04 -0.06 -0.04 7.69 7.54 3ijeB1 ASP 484 H 0.02 0.45 -0.31 -0.55 8.40 8.01 3ijeB1 ASP 484 HA 0.03 0.00 0.26 -0.75 4.63 4.17 3ijeB1 ASP 484 HB2 0.04 -0.23 -0.33 -0.04 2.71 2.15 3ijeB1 ASP 484 HB3 0.02 0.25 -0.09 -0.04 2.70 2.84 3ijeB1 GLU 485 H 0.02 0.15 0.03 -0.55 8.60 8.25 3ijeB1 GLU 485 HA -0.03 0.07 0.58 -0.75 4.29 4.16 3ijeB1 GLU 485 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 3ijeB1 GLU 485 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 3ijeB1 GLU 485 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 3ijeB1 GLU 485 HG3 0.00 0.00 0.00 -0.04 2.34 2.31 3ijeB1 CYS 486 H -0.07 0.38 -0.12 -0.55 8.50 8.14 3ijeB1 CYS 486 HA -0.09 0.06 0.15 -0.75 4.58 3.95 3ijeB1 CYS 486 HB2 -0.03 0.20 0.09 -0.04 2.97 3.19 3ijeB1 CYS 486 HB3 -0.08 0.03 0.19 -0.04 2.97 3.07 3ijeB1 SER 487 H -0.15 0.13 0.13 -0.55 8.46 8.03 3ijeB1 SER 487 HA -0.41 0.19 0.81 -0.75 4.49 4.32 3ijeB1 SER 487 HB2 -0.10 -0.00 0.13 -0.04 3.95 3.94 3ijeB1 SER 487 HB3 -0.10 -0.02 -0.05 -0.04 3.93 3.71 3ijeB1 PRO 488 HA -0.08 0.03 0.31 -0.51 4.44 4.18 3ijeB1 PRO 488 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 3ijeB1 PRO 488 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3ijeB1 PRO 488 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 3ijeB1 PRO 488 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 3ijeB1 PRO 488 HD2 -0.19 0.05 0.21 -0.04 3.68 3.71 3ijeB1 PRO 488 HD3 -0.46 0.25 0.17 -0.04 3.65 3.58 3ijeB1 ARG 489 H -0.03 0.15 0.12 -0.55 8.46 8.14 3ijeB1 ARG 489 HA -0.02 0.02 0.35 -0.75 4.34 3.93 3ijeB1 ARG 489 HB2 -0.02 0.16 0.39 -0.04 1.90 2.38 3ijeB1 ARG 489 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.83 3ijeB1 ARG 489 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 3ijeB1 ARG 489 HG3 -0.01 0.06 -0.38 -0.04 1.67 1.30 3ijeB1 ARG 489 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3ijeB1 ARG 489 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3ijeB1 GLU 490 H -0.06 0.56 -0.33 -0.55 8.60 8.23 3ijeB1 GLU 490 HA -0.05 0.06 0.32 -0.75 4.29 3.86 3ijeB1 GLU 490 HB2 -0.03 -0.06 -0.16 -0.04 2.09 1.79 3ijeB1 GLU 490 HB3 -0.02 0.11 0.15 -0.04 1.99 2.20 3ijeB1 GLU 490 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.36 3ijeB1 GLU 490 HG3 -0.03 0.03 0.07 -0.04 2.34 2.38 3ijeB1 GLY 491 H -0.03 0.15 -0.23 -0.55 8.43 7.77 3ijeB1 GLY 491 HA2 -0.01 0.15 0.48 -0.51 4.01 4.11 3ijeB1 GLY 491 HA3 -0.02 -0.00 0.25 -0.51 4.01 3.73 3ijeB1 GLN 492 H -0.03 0.03 -0.48 -0.55 8.47 7.46 3ijeB1 GLN 492 HA -0.02 0.03 0.19 -0.75 4.36 3.81 3ijeB1 GLN 492 HB2 -0.01 0.27 0.51 -0.04 2.15 2.88 3ijeB1 GLN 492 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.93 3ijeB1 GLN 492 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.25 3ijeB1 GLN 492 HG3 -0.01 0.07 -0.38 -0.04 2.39 2.04 3ijeB1 GLN 492 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3ijeB1 GLN 492 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 3ijeB1 PRO 493 HA -0.01 0.02 0.40 -0.51 4.44 4.35 3ijeB1 PRO 493 HB2 -0.02 -0.03 -0.10 -0.04 2.28 2.09 3ijeB1 PRO 493 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 3ijeB1 PRO 493 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.96 3ijeB1 PRO 493 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.02 3ijeB1 PRO 493 HD2 -0.03 -0.15 -0.16 -0.04 3.68 3.30 3ijeB1 PRO 493 HD3 -0.02 0.24 -0.29 -0.04 3.65 3.55 3ijeB1 VAL 494 H 0.00 0.02 0.15 -0.55 8.24 7.86 3ijeB1 VAL 494 HA -0.01 0.17 0.47 -0.75 4.13 4.00 3ijeB1 VAL 494 HB 0.02 -0.04 0.25 -0.04 2.12 2.31 3ijeB1 VAL 494 HG13 0.02 0.02 0.02 -0.04 0.97 1.00 3ijeB1 VAL 494 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 3ijeB1 CYS 495 H 0.02 0.17 -0.12 -0.55 8.50 8.02 3ijeB1 CYS 495 HA 0.03 0.25 0.58 -0.75 4.58 4.68 3ijeB1 CYS 495 HB2 0.02 0.01 -0.42 -0.04 2.97 2.54 3ijeB1 CYS 495 HB3 0.04 0.06 -0.42 -0.04 2.97 2.61 3ijeB1 SER 496 H 0.01 0.14 -0.25 -0.55 8.46 7.82 3ijeB1 SER 496 HA 0.01 -0.03 0.21 -0.75 4.49 3.93 3ijeB1 SER 496 HB2 0.00 0.22 0.02 -0.04 3.95 4.15 3ijeB1 SER 496 HB3 0.01 -0.07 0.13 -0.04 3.93 3.96 3ijeB1 GLN 497 H 0.01 -0.08 -0.33 -0.55 8.47 7.52 3ijeB1 GLN 497 HA 0.03 -0.07 0.33 -0.75 4.36 3.90 3ijeB1 GLN 497 HB2 0.02 0.19 0.21 -0.04 2.15 2.53 3ijeB1 GLN 497 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 3ijeB1 GLN 497 HG2 0.01 -0.09 -0.23 -0.04 2.40 2.06 3ijeB1 GLN 497 HG3 0.02 0.04 -0.08 -0.04 2.39 2.33 3ijeB1 GLN 497 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3ijeB1 GLN 497 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 3ijeB1 ARG 498 H -0.01 0.61 0.21 -0.55 8.46 8.71 3ijeB1 ARG 498 HA -0.07 -0.04 0.46 -0.75 4.34 3.93 3ijeB1 ARG 498 HB2 -0.06 0.16 0.24 -0.04 1.90 2.20 3ijeB1 ARG 498 HB3 -0.21 -0.09 0.17 -0.04 1.80 1.63 3ijeB1 ARG 498 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 3ijeB1 ARG 498 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 3ijeB1 ARG 498 HD2 0.05 -0.05 -0.13 -0.04 3.22 3.05 3ijeB1 ARG 498 HD3 0.02 0.08 0.08 -0.04 3.22 3.36 3ijeB1 GLY 499 H 0.04 0.48 0.35 -0.55 8.43 8.75 3ijeB1 GLY 499 HA2 -0.07 -0.17 0.51 -0.51 4.01 3.78 3ijeB1 GLY 499 HA3 -0.05 0.16 0.42 -0.51 4.01 4.03 3ijeB1 GLU 500 H 0.08 0.53 0.23 -0.55 8.60 8.89 3ijeB1 GLU 500 HA 0.06 0.16 0.93 -0.75 4.29 4.69 3ijeB1 GLU 500 HB2 0.06 -0.01 0.01 -0.04 2.09 2.12 3ijeB1 GLU 500 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3ijeB1 GLU 500 HG2 0.18 0.05 0.09 -0.04 2.34 2.62 3ijeB1 GLU 500 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 3ijeB1 CYS 501 H 0.04 0.15 0.11 -0.55 8.50 8.25 3ijeB1 CYS 501 HA 0.05 0.23 0.66 -0.75 4.58 4.76 3ijeB1 CYS 501 HB2 0.02 -0.05 0.01 -0.04 2.97 2.91 3ijeB1 CYS 501 HB3 0.03 -0.04 0.20 -0.04 2.97 3.12 3ijeB1 LEU 502 H 0.05 0.49 0.27 -0.55 8.37 8.63 3ijeB1 LEU 502 HA 0.05 0.10 0.93 -0.75 4.35 4.68 3ijeB1 LEU 502 HB2 0.05 0.07 -0.07 -0.04 1.64 1.64 3ijeB1 LEU 502 HB3 0.06 -0.00 -0.06 -0.04 1.64 1.59 3ijeB1 LEU 502 HG 0.05 0.03 -0.19 -0.04 1.64 1.48 3ijeB1 LEU 502 HD13 0.04 -0.03 -0.39 -0.04 0.93 0.52 3ijeB1 LEU 502 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 3ijeB1 CYS 503 H 0.08 0.14 0.09 -0.55 8.50 8.26 3ijeB1 CYS 503 HA 0.09 0.00 0.26 -0.75 4.58 4.18 3ijeB1 CYS 503 HB2 0.07 0.12 -0.18 -0.04 2.97 2.94 3ijeB1 CYS 503 HB3 0.08 0.00 0.07 -0.04 2.97 3.08 3ijeB1 GLY 504 H 0.06 0.01 -0.34 -0.55 8.43 7.62 3ijeB1 GLY 504 HA2 0.05 -0.08 0.18 -0.51 4.01 3.66 3ijeB1 GLY 504 HA3 0.05 0.07 0.55 -0.51 4.01 4.18 3ijeB1 GLN 505 H 0.06 0.32 -0.18 -0.55 8.47 8.13 3ijeB1 GLN 505 HA 0.10 0.11 0.36 -0.75 4.36 4.18 3ijeB1 GLN 505 HB2 0.06 -0.09 0.23 -0.04 2.15 2.30 3ijeB1 GLN 505 HB3 0.06 0.14 -0.04 -0.04 2.02 2.14 3ijeB1 GLN 505 HG2 0.06 0.05 -0.24 -0.04 2.40 2.22 3ijeB1 GLN 505 HG3 0.05 -0.00 -0.25 -0.04 2.39 2.15 3ijeB1 GLN 505 HE21 0.04 -0.06 0.04 -0.04 6.97 6.94 3ijeB1 GLN 505 HE22 0.04 0.12 0.08 -0.04 7.69 7.89 3ijeB1 CYS 506 H 0.07 0.23 0.21 -0.55 8.50 8.46 3ijeB1 CYS 506 HA 0.06 0.15 0.98 -0.75 4.58 5.02 3ijeB1 CYS 506 HB2 0.07 0.11 -0.04 -0.04 2.97 3.07 3ijeB1 CYS 506 HB3 0.05 -0.07 -0.26 -0.04 2.97 2.64 3ijeB1 VAL 507 H 0.05 0.69 0.22 -0.55 8.24 8.65 3ijeB1 VAL 507 HA 0.03 0.19 0.82 -0.75 4.13 4.42 3ijeB1 VAL 507 HB 0.05 -0.08 0.24 -0.04 2.12 2.30 3ijeB1 VAL 507 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 3ijeB1 VAL 507 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3ijeB1 CYS 508 H -0.00 0.25 -0.06 -0.55 8.50 8.14 3ijeB1 CYS 508 HA -0.10 0.07 0.60 -0.75 4.58 4.39 3ijeB1 CYS 508 HB2 -0.04 0.06 0.24 -0.04 2.97 3.20 3ijeB1 CYS 508 HB3 -0.08 0.08 0.13 -0.04 2.97 3.05 3ijeB1 HIS 509 H -0.15 0.12 0.28 -0.55 8.41 8.12 3ijeB1 HIS 509 HA -0.00 0.05 0.17 -0.75 4.63 4.10 3ijeB1 HIS 509 HB2 -0.00 -0.02 0.04 -0.04 3.26 3.24 3ijeB1 HIS 509 HB3 0.00 0.02 0.12 -0.04 3.20 3.30 3ijeB1 HIS 509 HD2 -0.01 -0.02 -0.34 -0.04 6.97 6.55 3ijeB1 HIS 509 HE1 0.00 0.08 0.07 -0.04 7.75 7.86 3ijeB1 SER 510 H -0.39 0.04 -0.36 -0.55 8.46 7.21 3ijeB1 SER 510 HA 0.08 0.01 0.35 -0.75 4.49 4.18 3ijeB1 SER 510 HB2 -0.13 0.11 0.03 -0.04 3.95 3.91 3ijeB1 SER 510 HB3 -0.05 -0.12 0.05 -0.04 3.93 3.77 3ijeB1 SER 511 H -0.02 0.07 0.06 -0.55 8.46 8.02 3ijeB1 SER 511 HA -0.01 0.23 0.45 -0.75 4.49 4.40 3ijeB1 SER 511 HB2 0.00 0.14 -0.00 -0.04 3.95 4.05 3ijeB1 SER 511 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.97 3ijeB1 ASP 512 H -0.11 0.17 -0.10 -0.55 8.40 7.82 3ijeB1 ASP 512 HA -0.36 0.02 0.27 -0.75 4.63 3.80 3ijeB1 ASP 512 HB2 -0.26 -0.04 0.10 -0.04 2.71 2.46 3ijeB1 ASP 512 HB3 -0.59 0.03 0.13 -0.04 2.70 2.22 3ijeB1 PHE 513 H -0.19 0.15 0.28 -0.55 8.34 8.03 3ijeB1 PHE 513 HA -0.11 0.03 0.35 -0.75 4.62 4.13 3ijeB1 PHE 513 HB2 -0.17 0.01 0.23 -0.04 3.15 3.17 3ijeB1 PHE 513 HB3 -0.14 -0.02 0.13 -0.04 3.06 2.99 3ijeB1 PHE 513 HD2 -0.40 -0.00 -0.01 -0.04 7.28 6.83 3ijeB1 PHE 513 HE2 -0.40 -0.04 -0.06 -0.04 7.38 6.85 3ijeB1 PHE 513 HZ -0.15 -0.01 -0.05 -0.04 7.32 7.07 3ijeB1 GLY 514 H -0.05 0.27 -0.46 -0.55 8.43 7.64 3ijeB1 GLY 514 HA2 0.11 -0.00 0.24 -0.51 4.01 3.85 3ijeB1 GLY 514 HA3 0.29 0.09 0.50 -0.51 4.01 4.37 3ijeB1 LYS 515 H 0.20 0.09 0.12 -0.55 8.42 8.28 3ijeB1 LYS 515 HA 0.06 0.18 0.59 -0.75 4.32 4.39 3ijeB1 LYS 515 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 3ijeB1 LYS 515 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 3ijeB1 LYS 515 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.31 3ijeB1 LYS 515 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 3ijeB1 LYS 515 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3ijeB1 LYS 515 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 3ijeB1 LYS 515 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3ijeB1 LYS 515 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 3ijeB1 ILE 516 H -0.00 0.19 0.04 -0.55 8.25 7.93 3ijeB1 ILE 516 HA -0.09 0.14 0.74 -0.75 4.18 4.21 3ijeB1 ILE 516 HB 0.01 -0.03 -0.14 -0.04 1.89 1.69 3ijeB1 ILE 516 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 3ijeB1 ILE 516 HG13 -0.08 0.17 0.01 -0.04 1.21 1.27 3ijeB1 ILE 516 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 3ijeB1 ILE 516 HD13 -0.07 0.00 0.00 -0.04 0.88 0.77 3ijeB1 THR 517 H -0.07 0.19 0.10 -0.55 8.28 7.95 3ijeB1 THR 517 HA -0.04 0.23 0.85 -0.75 4.39 4.68 3ijeB1 THR 517 HB -0.05 0.01 -0.03 -0.04 4.32 4.21 3ijeB1 THR 517 HG23 -0.04 -0.04 0.08 -0.04 1.22 1.17 3ijeB1 GLY 518 H -0.05 0.16 0.11 -0.55 8.43 8.10 3ijeB1 GLY 518 HA2 -0.08 0.14 0.52 -0.51 4.01 4.08 3ijeB1 GLY 518 HA3 -0.06 -0.01 0.90 -0.51 4.01 4.33 3ijeB1 LYS 519 H -0.17 0.56 0.33 -0.55 8.42 8.59 3ijeB1 LYS 519 HA -0.06 0.06 0.29 -0.75 4.32 3.86 3ijeB1 LYS 519 HB2 -0.29 0.22 0.20 -0.04 1.87 1.96 3ijeB1 LYS 519 HB3 -0.20 0.04 0.11 -0.04 1.79 1.70 3ijeB1 LYS 519 HG2 -0.06 -0.09 0.05 -0.04 1.46 1.32 3ijeB1 LYS 519 HG3 -0.06 0.06 -0.01 -0.04 1.46 1.41 3ijeB1 LYS 519 HD2 0.00 0.03 0.12 -0.04 1.69 1.80 3ijeB1 LYS 519 HD3 -0.01 -0.05 0.11 -0.04 1.68 1.69 3ijeB1 LYS 519 HE2 0.02 0.00 0.04 -0.04 2.99 3.02 3ijeB1 LYS 519 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 3ijeB1 TYR 520 H -0.15 -0.02 -0.32 -0.55 8.29 7.25 3ijeB1 TYR 520 HA -0.00 0.22 0.67 -0.75 4.56 4.69 3ijeB1 TYR 520 HB2 -0.01 -0.06 -0.04 -0.04 3.06 2.91 3ijeB1 TYR 520 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.99 3ijeB1 TYR 520 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 3ijeB1 TYR 520 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.76 3ijeB1 CYS 521 H 0.02 0.49 -0.24 -0.55 8.50 8.22 3ijeB1 CYS 521 HA -0.02 0.10 0.08 -0.75 4.58 3.98 3ijeB1 CYS 521 HB2 0.00 0.23 0.00 -0.04 2.97 3.16 3ijeB1 CYS 521 HB3 -0.04 0.00 0.10 -0.04 2.97 2.98 3ijeB1 GLU 522 H -0.02 -0.13 -0.25 -0.55 8.60 7.65 3ijeB1 GLU 522 HA 0.02 0.09 0.20 -0.75 4.29 3.84 3ijeB1 GLU 522 HB2 -0.05 -0.10 0.17 -0.04 2.09 2.07 3ijeB1 GLU 522 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 3ijeB1 GLU 522 HG2 0.06 0.01 -0.09 -0.04 2.34 2.28 3ijeB1 GLU 522 HG3 -0.12 -0.02 -0.01 -0.04 2.34 2.15 3ijeB1 CYS 523 H -0.06 0.54 0.09 -0.55 8.50 8.52 3ijeB1 CYS 523 HA -0.08 0.12 0.47 -0.75 4.58 4.33 3ijeB1 CYS 523 HB2 -0.08 0.01 -0.03 -0.04 2.97 2.84 3ijeB1 CYS 523 HB3 -0.09 -0.14 -0.03 -0.04 2.97 2.68 3ijeB1 ASP 524 H -0.16 0.18 0.19 -0.55 8.40 8.07 3ijeB1 ASP 524 HA -0.46 0.23 0.89 -0.75 4.63 4.54 3ijeB1 ASP 524 HB2 -0.26 0.10 0.11 -0.04 2.71 2.62 3ijeB1 ASP 524 HB3 -0.76 -0.30 0.13 -0.04 2.70 1.73 3ijeB1 ASP 525 H -0.65 0.43 0.19 -0.55 8.40 7.81 3ijeB1 ASP 525 HA -0.13 0.13 0.60 -0.75 4.63 4.48 3ijeB1 ASP 525 HB2 -0.06 0.03 0.00 -0.04 2.71 2.64 3ijeB1 ASP 525 HB3 0.10 -0.03 0.12 -0.04 2.70 2.86 3ijeB1 PHE 526 H -0.99 -0.07 -0.08 -0.55 8.34 6.64 3ijeB1 PHE 526 HA 0.03 0.21 0.72 -0.75 4.62 4.83 3ijeB1 PHE 526 HB2 0.17 0.02 -0.05 -0.04 3.15 3.25 3ijeB1 PHE 526 HB3 0.14 0.08 0.00 -0.04 3.06 3.25 3ijeB1 PHE 526 HD2 0.12 -0.04 -0.02 -0.04 7.28 7.29 3ijeB1 PHE 526 HE2 -0.07 0.02 -0.13 -0.04 7.38 7.15 3ijeB1 PHE 526 HZ -0.19 -0.07 -0.01 -0.04 7.32 7.01 3ijeB1 SER 527 H -0.29 -0.04 0.01 -0.55 8.46 7.59 3ijeB1 SER 527 HA 0.16 0.07 0.32 -0.75 4.49 4.28 3ijeB1 SER 527 HB2 0.11 -0.01 0.12 -0.04 3.95 4.13 3ijeB1 SER 527 HB3 -0.08 -0.05 0.17 -0.04 3.93 3.94 3ijeB1 CYS 528 H 0.06 0.27 0.32 -0.55 8.50 8.60 3ijeB1 CYS 528 HA -0.03 0.12 0.75 -0.75 4.58 4.66 3ijeB1 CYS 528 HB2 0.00 0.08 -0.09 -0.04 2.97 2.92 3ijeB1 CYS 528 HB3 -0.05 -0.06 -0.09 -0.04 2.97 2.73 3ijeB1 VAL 529 H -0.06 0.08 0.02 -0.55 8.24 7.73 3ijeB1 VAL 529 HA 0.05 0.04 0.40 -0.75 4.13 3.86 3ijeB1 VAL 529 HB -0.09 0.03 -0.02 -0.04 2.12 2.00 3ijeB1 VAL 529 HG13 0.08 0.01 -0.07 -0.04 0.97 0.94 3ijeB1 VAL 529 HG23 -0.08 -0.00 0.00 -0.04 0.95 0.83 3ijeB1 ARG 530 H 0.13 0.14 0.19 -0.55 8.46 8.37 3ijeB1 ARG 530 HA 0.08 0.47 1.00 -0.75 4.34 5.14 3ijeB1 ARG 530 HB2 0.06 -0.05 0.07 -0.04 1.90 1.94 3ijeB1 ARG 530 HB3 0.04 -0.13 -0.05 -0.04 1.80 1.62 3ijeB1 ARG 530 HG2 0.05 0.09 -0.20 -0.04 1.67 1.57 3ijeB1 ARG 530 HG3 0.03 -0.07 -0.05 -0.04 1.67 1.54 3ijeB1 ARG 530 HD2 0.01 0.06 -0.25 -0.04 3.22 3.00 3ijeB1 ARG 530 HD3 0.02 0.21 -0.05 -0.04 3.22 3.36 3ijeB1 TYR 531 H 0.18 0.17 0.13 -0.55 8.29 8.22 3ijeB1 TYR 531 HA 0.01 0.15 0.81 -0.75 4.56 4.78 3ijeB1 TYR 531 HB2 0.06 0.04 -0.01 -0.04 3.06 3.11 3ijeB1 TYR 531 HB3 -0.01 -0.06 0.09 -0.04 2.98 2.96 3ijeB1 TYR 531 HD2 -0.09 0.02 0.03 -0.04 7.15 7.07 3ijeB1 TYR 531 HE2 -0.04 0.01 0.01 -0.04 6.85 6.78 3ijeB1 LYS 532 H 0.02 0.06 -0.07 -0.55 8.42 7.87 3ijeB1 LYS 532 HA -0.10 0.04 0.23 -0.75 4.32 3.74 3ijeB1 LYS 532 HB2 -0.16 -0.03 0.10 -0.04 1.87 1.74 3ijeB1 LYS 532 HB3 -0.30 0.20 0.30 -0.04 1.79 1.95 3ijeB1 LYS 532 HG2 -0.39 -0.14 -0.31 -0.04 1.46 0.57 3ijeB1 LYS 532 HG3 -0.17 -0.01 0.06 -0.04 1.46 1.30 3ijeB1 LYS 532 HD2 -0.85 0.10 -0.07 -0.04 1.69 0.83 3ijeB1 LYS 532 HD3 -0.54 0.01 -0.05 -0.04 1.68 1.05 3ijeB1 LYS 532 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.79 3ijeB1 LYS 532 HE3 -0.20 0.00 0.02 -0.04 2.99 2.77 3ijeB1 GLY 533 H -0.04 0.19 0.00 -0.55 8.43 8.04 3ijeB1 GLY 533 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 3ijeB1 GLY 533 HA3 -0.05 0.14 0.68 -0.51 4.01 4.28 3ijeB1 GLU 534 H -0.05 0.26 -0.08 -0.55 8.60 8.19 3ijeB1 GLU 534 HA -0.05 0.13 0.43 -0.75 4.29 4.05 3ijeB1 GLU 534 HB2 -0.10 0.05 -0.20 -0.04 2.09 1.80 3ijeB1 GLU 534 HB3 -0.10 -0.18 0.00 -0.04 1.99 1.67 3ijeB1 GLU 534 HG2 -0.11 0.04 0.04 -0.04 2.34 2.26 3ijeB1 GLU 534 HG3 -0.07 0.02 0.01 -0.04 2.34 2.25 3ijeB1 MET 535 H -0.04 0.11 0.12 -0.55 8.47 8.11 3ijeB1 MET 535 HA 0.00 0.19 0.38 -0.75 4.52 4.34 3ijeB1 MET 535 HB2 -0.02 0.08 0.04 -0.04 2.15 2.21 3ijeB1 MET 535 HB3 0.01 0.08 0.12 -0.04 2.03 2.20 3ijeB1 MET 535 HG2 -0.02 0.11 0.11 -0.04 2.63 2.79 3ijeB1 MET 535 HG3 -0.03 -0.01 0.15 -0.04 2.56 2.64 3ijeB1 MET 535 HE3 -0.07 0.03 0.03 -0.04 2.10 2.05 3ijeB1 CYS 536 H -0.06 0.16 -0.00 -0.55 8.50 8.05 3ijeB1 CYS 536 HA -0.02 0.26 0.46 -0.75 4.58 4.53 3ijeB1 CYS 536 HB2 -0.08 -0.09 -0.02 -0.04 2.97 2.74 3ijeB1 CYS 536 HB3 -0.06 0.14 -0.17 -0.04 2.97 2.83 3ijeB1 SER 537 H 0.03 0.44 -0.42 -0.55 8.46 7.96 3ijeB1 SER 537 HA 0.06 -0.10 0.14 -0.75 4.49 3.83 3ijeB1 SER 537 HB2 -0.07 0.36 0.13 -0.04 3.95 4.33 3ijeB1 SER 537 HB3 0.12 -0.08 0.10 -0.04 3.93 4.03 3ijeB1 GLY 538 H -0.14 -0.09 -0.68 -0.55 8.43 6.97 3ijeB1 GLY 538 HA2 -0.21 -0.08 0.21 -0.51 4.01 3.42 3ijeB1 GLY 538 HA3 -0.36 0.09 0.47 -0.51 4.01 3.70 3ijeB1 HIS 539 H -0.25 0.50 -0.45 -0.55 8.41 7.67 3ijeB1 HIS 539 HA -0.28 0.09 0.72 -0.75 4.63 4.41 3ijeB1 HIS 539 HB2 -0.78 0.35 0.15 -0.04 3.26 2.94 3ijeB1 HIS 539 HB3 -1.23 -0.10 0.15 -0.04 3.20 1.97 3ijeB1 HIS 539 HD2 -0.27 -0.05 0.01 -0.04 6.97 6.62 3ijeB1 HIS 539 HE1 -0.37 -0.09 0.01 -0.04 7.75 7.25 3ijeB1 GLY 540 H -0.09 0.13 -0.04 -0.55 8.43 7.88 3ijeB1 GLY 540 HA2 -0.01 0.07 0.46 -0.51 4.01 4.02 3ijeB1 GLY 540 HA3 -0.04 0.10 0.33 -0.51 4.01 3.90 3ijeB1 GLN 541 H -0.02 0.50 0.25 -0.55 8.47 8.64 3ijeB1 GLN 541 HA -0.03 0.09 0.85 -0.75 4.36 4.52 3ijeB1 GLN 541 HB2 -0.03 0.05 0.08 -0.04 2.15 2.21 3ijeB1 GLN 541 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 3ijeB1 GLN 541 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 3ijeB1 GLN 541 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 3ijeB1 GLN 541 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 3ijeB1 GLN 541 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.63 3ijeB1 CYS 542 H -0.03 0.20 0.21 -0.55 8.50 8.33 3ijeB1 CYS 542 HA -0.06 0.36 1.03 -0.75 4.58 5.15 3ijeB1 CYS 542 HB2 -0.03 -0.06 -0.15 -0.04 2.97 2.69 3ijeB1 CYS 542 HB3 -0.04 0.21 -0.11 -0.04 2.97 2.99 3ijeB1 SER 543 H -0.07 0.38 0.15 -0.55 8.46 8.37 3ijeB1 SER 543 HA -0.07 0.06 0.69 -0.75 4.49 4.42 3ijeB1 SER 543 HB2 -0.05 0.01 -0.04 -0.04 3.95 3.82 3ijeB1 SER 543 HB3 -0.05 0.06 -0.10 -0.04 3.93 3.80 3ijeB1 CYS 544 H -0.09 0.25 0.06 -0.55 8.50 8.17 3ijeB1 CYS 544 HA -0.08 -0.10 0.36 -0.75 4.58 4.00 3ijeB1 CYS 544 HB2 -0.04 0.19 0.11 -0.04 2.97 3.18 3ijeB1 CYS 544 HB3 -0.04 0.01 0.12 -0.04 2.97 3.01 3ijeB1 GLY 545 H -0.09 0.12 -0.26 -0.55 8.43 7.65 3ijeB1 GLY 545 HA2 -0.07 0.06 0.20 -0.51 4.01 3.69 3ijeB1 GLY 545 HA3 -0.05 0.09 0.50 -0.51 4.01 4.03 3ijeB1 ASP 546 H -0.09 0.01 -0.25 -0.55 8.40 7.51 3ijeB1 ASP 546 HA -0.24 0.10 0.67 -0.75 4.63 4.40 3ijeB1 ASP 546 HB2 -0.07 0.19 0.03 -0.04 2.71 2.82 3ijeB1 ASP 546 HB3 -0.10 0.01 -0.09 -0.04 2.70 2.49 3ijeB1 CYS 547 H -0.35 0.18 0.06 -0.55 8.50 7.85 3ijeB1 CYS 547 HA -0.11 0.15 0.52 -0.75 4.58 4.38 3ijeB1 CYS 547 HB2 -0.27 0.15 0.10 -0.04 2.97 2.92 3ijeB1 CYS 547 HB3 -0.11 0.02 -0.26 -0.04 2.97 2.58 3ijeB1 LEU 548 H -0.06 0.80 0.35 -0.55 8.37 8.92 3ijeB1 LEU 548 HA -0.03 0.09 0.79 -0.75 4.35 4.44 3ijeB1 LEU 548 HB2 -0.03 -0.13 0.12 -0.04 1.64 1.57 3ijeB1 LEU 548 HB3 -0.02 0.03 0.04 -0.04 1.64 1.64 3ijeB1 LEU 548 HG -0.05 0.07 -0.05 -0.04 1.64 1.56 3ijeB1 LEU 548 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3ijeB1 LEU 548 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.58 3ijeB1 CYS 549 H 0.01 0.12 0.05 -0.55 8.50 8.13 3ijeB1 CYS 549 HA 0.03 0.11 0.42 -0.75 4.58 4.38 3ijeB1 CYS 549 HB2 0.08 -0.03 0.03 -0.04 2.97 3.00 3ijeB1 CYS 549 HB3 0.17 0.15 -0.11 -0.04 2.97 3.14 3ijeB1 ASP 550 H 0.10 0.48 0.09 -0.55 8.40 8.52 3ijeB1 ASP 550 HA 0.09 0.03 0.49 -0.75 4.63 4.49 3ijeB1 ASP 550 HB2 0.36 0.06 -0.03 -0.04 2.71 3.05 3ijeB1 ASP 550 HB3 0.23 0.02 0.03 -0.04 2.70 2.94 3ijeB1 SER 551 H 0.09 0.12 0.11 -0.55 8.46 8.24 3ijeB1 SER 551 HA 0.03 0.02 0.45 -0.75 4.49 4.24 3ijeB1 SER 551 HB2 0.03 -0.05 0.09 -0.04 3.95 3.99 3ijeB1 SER 551 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 3ijeB1 ASP 552 H -0.05 0.12 0.19 -0.55 8.40 8.12 3ijeB1 ASP 552 HA -0.20 -0.02 0.34 -0.75 4.63 4.00 3ijeB1 ASP 552 HB2 -0.40 0.25 0.18 -0.04 2.71 2.70 3ijeB1 ASP 552 HB3 -0.44 -0.17 0.20 -0.04 2.70 2.25 3ijeB1 TRP 553 H 0.08 0.40 -0.11 -0.55 7.97 7.80 3ijeB1 TRP 553 HA -0.06 0.16 0.61 -0.75 4.62 4.57 3ijeB1 TRP 553 HB2 -0.02 0.12 -0.02 -0.04 3.23 3.26 3ijeB1 TRP 553 HB3 -0.04 -0.05 -0.07 -0.04 3.23 3.03 3ijeB1 TRP 553 HD1 -0.03 0.04 -0.34 -0.04 7.22 6.85 3ijeB1 TRP 553 HE1 -0.13 -0.06 -0.06 -0.04 10.20 9.90 3ijeB1 TRP 553 HE3 -0.14 -0.11 -0.64 -0.04 7.59 6.66 3ijeB1 TRP 553 HZ2 -0.38 -0.05 -0.02 -0.04 7.44 6.95 3ijeB1 TRP 553 HZ3 -0.13 0.06 -0.20 -0.04 7.13 6.81 3ijeB1 TRP 553 HH2 -0.18 -0.05 -0.02 -0.04 7.19 6.91 3ijeB1 THR 554 H 0.23 0.47 0.22 -0.55 8.28 8.65 3ijeB1 THR 554 HA 0.09 0.20 0.77 -0.75 4.39 4.70 3ijeB1 THR 554 HB 0.05 -0.13 0.12 -0.04 4.32 4.32 3ijeB1 THR 554 HG23 0.02 -0.00 -0.30 -0.04 1.22 0.90 3ijeB1 GLY 555 H 0.07 0.16 0.12 -0.55 8.43 8.23 3ijeB1 GLY 555 HA2 0.10 0.06 0.40 -0.51 4.01 4.07 3ijeB1 GLY 555 HA3 0.12 0.05 0.56 -0.51 4.01 4.23 3ijeB1 TYR 556 H 0.21 0.16 0.16 -0.55 8.29 8.27 3ijeB1 TYR 556 HA -0.07 0.15 0.33 -0.75 4.56 4.21 3ijeB1 TYR 556 HB2 -0.08 -0.02 0.16 -0.04 3.06 3.09 3ijeB1 TYR 556 HB3 -0.40 0.00 0.03 -0.04 2.98 2.57 3ijeB1 TYR 556 HD2 -0.32 -0.02 -0.01 -0.04 7.15 6.76 3ijeB1 TYR 556 HE2 -0.11 0.02 0.03 -0.04 6.85 6.75 3ijeB1 TYR 557 H 0.27 -0.02 -0.26 -0.55 8.29 7.73 3ijeB1 TYR 557 HA -0.03 0.19 0.51 -0.75 4.56 4.47 3ijeB1 TYR 557 HB2 -0.10 -0.08 -0.07 -0.04 3.06 2.76 3ijeB1 TYR 557 HB3 -0.07 0.03 -0.08 -0.04 2.98 2.82 3ijeB1 TYR 557 HD2 0.08 -0.03 -0.10 -0.04 7.15 7.05 3ijeB1 TYR 557 HE2 0.09 0.02 -0.02 -0.04 6.85 6.90 3ijeB1 CYS 558 H 0.06 0.35 -0.51 -0.55 8.50 7.86 3ijeB1 CYS 558 HA 0.10 0.14 0.14 -0.75 4.58 4.20 3ijeB1 CYS 558 HB2 -0.05 0.18 -0.00 -0.04 2.97 3.06 3ijeB1 CYS 558 HB3 -0.04 0.12 0.15 -0.04 2.97 3.16 3ijeB1 ASN 559 H 0.03 -0.06 -0.17 -0.55 8.53 7.79 3ijeB1 ASN 559 HA -0.13 0.30 0.80 -0.75 4.76 4.97 3ijeB1 ASN 559 HB2 -0.63 0.01 0.10 -0.04 2.88 2.32 3ijeB1 ASN 559 HB3 -0.74 0.04 -0.11 -0.04 2.79 1.94 3ijeB1 ASN 559 HD21 -0.60 -0.03 -0.05 -0.04 7.03 6.30 3ijeB1 ASN 559 HD22 -2.07 0.04 -0.04 -0.04 7.74 5.62 3ijeB1 CYS 560 H 0.17 0.29 0.07 -0.55 8.50 8.48 3ijeB1 CYS 560 HA 0.11 0.17 0.83 -0.75 4.58 4.93 3ijeB1 CYS 560 HB2 0.06 -0.06 -0.01 -0.04 2.97 2.93 3ijeB1 CYS 560 HB3 0.09 -0.03 -0.02 -0.04 2.97 2.97 3ijeB1 THR 561 H 0.04 0.22 0.14 -0.55 8.28 8.14 3ijeB1 THR 561 HA -0.73 0.32 0.55 -0.75 4.39 3.77 3ijeB1 THR 561 HB -0.36 0.11 0.09 -0.04 4.32 4.13 3ijeB1 THR 561 HG23 -0.12 0.00 -0.32 -0.04 1.22 0.74 3ijeB1 THR 562 H -0.43 0.38 0.13 -0.55 8.28 7.81 3ijeB1 THR 562 HA -0.10 0.18 0.82 -0.75 4.39 4.53 3ijeB1 THR 562 HB -0.08 0.00 0.19 -0.04 4.32 4.39 3ijeB1 THR 562 HG23 -0.08 0.02 -0.22 -0.04 1.22 0.90 3ijeB1 ARG 563 H -0.22 0.04 -0.19 -0.55 8.46 7.54 3ijeB1 ARG 563 HA -0.11 0.15 0.64 -0.75 4.34 4.25 3ijeB1 ARG 563 HB2 -0.16 0.03 0.06 -0.04 1.90 1.80 3ijeB1 ARG 563 HB3 -0.11 -0.14 0.06 -0.04 1.80 1.58 3ijeB1 ARG 563 HG2 -0.15 0.04 0.05 -0.04 1.67 1.56 3ijeB1 ARG 563 HG3 -0.27 -0.02 0.03 -0.04 1.67 1.37 3ijeB1 ARG 563 HD2 -0.19 0.07 0.03 -0.04 3.22 3.09 3ijeB1 ARG 563 HD3 -0.26 0.03 0.04 -0.04 3.22 2.99 3ijeB1 THR 564 H -0.07 0.10 0.24 -0.55 8.28 8.00 3ijeB1 THR 564 HA -0.04 0.19 0.92 -0.75 4.39 4.71 3ijeB1 THR 564 HB -0.03 -0.01 0.08 -0.04 4.32 4.31 3ijeB1 THR 564 HG23 -0.03 0.07 -0.01 -0.04 1.22 1.21 3ijeB1 ASP 565 H -0.06 0.06 0.14 -0.55 8.40 8.00 3ijeB1 ASP 565 HA -0.03 0.11 0.35 -0.75 4.63 4.30 3ijeB1 ASP 565 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 3ijeB1 ASP 565 HB3 -0.04 0.03 0.13 -0.04 2.70 2.77 3ijeB1 THR 566 H -0.04 0.02 -0.34 -0.55 8.28 7.37 3ijeB1 THR 566 HA -0.02 0.12 0.53 -0.75 4.39 4.26 3ijeB1 THR 566 HB -0.03 0.02 -0.03 -0.04 4.32 4.24 3ijeB1 THR 566 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.24 3ijeB1 CYS 567 H -0.03 0.21 -0.43 -0.55 8.50 7.70 3ijeB1 CYS 567 HA -0.02 0.16 0.65 -0.75 4.58 4.63 3ijeB1 CYS 567 HB2 -0.02 0.18 0.05 -0.04 2.97 3.14 3ijeB1 CYS 567 HB3 -0.02 -0.12 -0.01 -0.04 2.97 2.78 3ijeB1 MET 568 H -0.02 0.18 -0.42 -0.55 8.47 7.66 3ijeB1 MET 568 HA -0.02 -0.03 0.42 -0.75 4.52 4.14 3ijeB1 MET 568 HB2 -0.03 -0.09 0.10 -0.04 2.15 2.09 3ijeB1 MET 568 HB3 -0.02 0.05 -0.08 -0.04 2.03 1.94 3ijeB1 MET 568 HG2 -0.02 0.00 -0.04 -0.04 2.63 2.53 3ijeB1 MET 568 HG3 -0.02 0.02 -0.05 -0.04 2.56 2.48 3ijeB1 MET 568 HE3 -0.03 -0.02 -0.17 -0.04 2.10 1.83 3ijeB1 SER 569 H -0.02 0.27 0.10 -0.55 8.46 8.26 3ijeB1 SER 569 HA -0.02 0.22 0.73 -0.75 4.49 4.67 3ijeB1 SER 569 HB2 -0.02 -0.16 0.11 -0.04 3.95 3.83 3ijeB1 SER 569 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.93 3ijeB1 SER 570 H -0.01 0.15 0.11 -0.55 8.46 8.15 3ijeB1 SER 570 HA -0.01 0.17 0.44 -0.75 4.49 4.34 3ijeB1 SER 570 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 3ijeB1 SER 570 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 3ijeB1 ASN 571 H -0.02 -0.02 -0.22 -0.55 8.53 7.73 3ijeB1 ASN 571 HA -0.01 0.06 0.47 -0.75 4.76 4.53 3ijeB1 ASN 571 HB2 -0.03 -0.02 0.04 -0.04 2.88 2.83 3ijeB1 ASN 571 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.68 3ijeB1 ASN 571 HD21 -0.05 0.10 -0.16 -0.04 7.03 6.89 3ijeB1 ASN 571 HD22 -0.04 -0.06 -0.13 -0.04 7.74 7.47 3ijeB1 GLY 572 H -0.02 0.34 -0.40 -0.55 8.43 7.81 3ijeB1 GLY 572 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 3ijeB1 GLY 572 HA3 -0.01 0.18 0.71 -0.51 4.01 4.38 3ijeB1 LEU 573 H -0.02 0.09 -0.31 -0.55 8.37 7.58 3ijeB1 LEU 573 HA -0.02 0.14 0.43 -0.75 4.35 4.15 3ijeB1 LEU 573 HB2 -0.03 0.07 -0.04 -0.04 1.64 1.60 3ijeB1 LEU 573 HB3 -0.04 -0.06 -0.15 -0.04 1.64 1.34 3ijeB1 LEU 573 HG -0.04 0.01 -0.02 -0.04 1.64 1.56 3ijeB1 LEU 573 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3ijeB1 LEU 573 HD23 -0.07 0.04 -0.06 -0.04 0.89 0.76 3ijeB1 LEU 574 H -0.02 0.17 0.12 -0.55 8.37 8.09 3ijeB1 LEU 574 HA -0.02 0.09 0.37 -0.75 4.35 4.03 3ijeB1 LEU 574 HB2 -0.02 0.02 0.08 -0.04 1.64 1.69 3ijeB1 LEU 574 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 3ijeB1 LEU 574 HG -0.02 0.04 -0.03 -0.04 1.64 1.60 3ijeB1 LEU 574 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.68 3ijeB1 LEU 574 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.64 3ijeB1 CYS 575 H -0.02 0.66 0.17 -0.55 8.50 8.76 3ijeB1 CYS 575 HA -0.03 0.11 0.25 -0.75 4.58 4.16 3ijeB1 CYS 575 HB2 -0.03 0.17 -0.28 -0.04 2.97 2.79 3ijeB1 CYS 575 HB3 -0.03 -0.05 -0.13 -0.04 2.97 2.73 3ijeB1 SER 576 H -0.04 0.11 -0.34 -0.55 8.46 7.64 3ijeB1 SER 576 HA -0.05 -0.09 0.08 -0.75 4.49 3.67 3ijeB1 SER 576 HB2 -0.07 0.24 -0.24 -0.04 3.95 3.85 3ijeB1 SER 576 HB3 -0.07 -0.05 0.01 -0.04 3.93 3.78 3ijeB1 GLY 577 H -0.05 0.33 -0.60 -0.55 8.43 7.55 3ijeB1 GLY 577 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 3ijeB1 GLY 577 HA3 -0.11 -0.04 0.35 -0.51 4.01 3.71 3ijeB1 ARG 578 H -0.06 0.39 -0.20 -0.55 8.46 8.03 3ijeB1 ARG 578 HA -0.08 0.05 0.70 -0.75 4.34 4.26 3ijeB1 ARG 578 HB2 -0.10 0.21 -0.32 -0.04 1.90 1.65 3ijeB1 ARG 578 HB3 -0.06 0.08 -0.03 -0.04 1.80 1.74 3ijeB1 ARG 578 HG2 -0.05 -0.10 0.06 -0.04 1.67 1.55 3ijeB1 ARG 578 HG3 -0.07 -0.09 0.12 -0.04 1.67 1.60 3ijeB1 ARG 578 HD2 -0.07 -0.09 -0.01 -0.04 3.22 3.00 3ijeB1 ARG 578 HD3 -0.14 0.03 -0.02 -0.04 3.22 3.04 3ijeB1 GLY 579 H -0.04 0.24 0.13 -0.55 8.43 8.22 3ijeB1 GLY 579 HA2 -0.02 0.01 0.52 -0.51 4.01 4.02 3ijeB1 GLY 579 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78 3ijeB1 LYS 580 H -0.01 0.53 0.24 -0.55 8.42 8.63 3ijeB1 LYS 580 HA -0.01 0.18 0.93 -0.75 4.32 4.66 3ijeB1 LYS 580 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 3ijeB1 LYS 580 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 3ijeB1 LYS 580 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 3ijeB1 LYS 580 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 3ijeB1 LYS 580 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 3ijeB1 LYS 580 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 3ijeB1 LYS 580 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 3ijeB1 LYS 580 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3ijeB1 CYS 581 H -0.01 0.21 0.11 -0.55 8.50 8.26 3ijeB1 CYS 581 HA -0.01 0.12 0.44 -0.75 4.58 4.37 3ijeB1 CYS 581 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.89 3ijeB1 CYS 581 HB3 -0.01 0.08 0.15 -0.04 2.97 3.14 3ijeB1 GLU 582 H -0.00 0.85 0.26 -0.55 8.60 9.16 3ijeB1 GLU 582 HA -0.00 0.12 0.91 -0.75 4.29 4.57 3ijeB1 GLU 582 HB2 0.00 0.07 0.14 -0.04 2.09 2.27 3ijeB1 GLU 582 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 3ijeB1 GLU 582 HG2 0.00 0.03 -0.07 -0.04 2.34 2.27 3ijeB1 GLU 582 HG3 0.00 -0.04 -0.46 -0.04 2.34 1.80 3ijeB1 CYS 583 H -0.01 0.22 0.09 -0.55 8.50 8.25 3ijeB1 CYS 583 HA -0.03 0.34 0.36 -0.75 4.58 4.50 3ijeB1 CYS 583 HB2 0.02 0.19 0.24 -0.04 2.97 3.38 3ijeB1 CYS 583 HB3 0.03 -0.07 0.28 -0.04 2.97 3.17 3ijeB1 GLY 584 H -0.04 0.16 -0.15 -0.55 8.43 7.85 3ijeB1 GLY 584 HA2 -0.04 0.05 0.18 -0.51 4.01 3.68 3ijeB1 GLY 584 HA3 -0.05 -0.03 0.31 -0.51 4.01 3.74 3ijeB1 SER 585 H -0.01 0.11 -0.53 -0.55 8.46 7.48 3ijeB1 SER 585 HA -0.00 0.13 0.56 -0.75 4.49 4.43 3ijeB1 SER 585 HB2 0.01 0.14 -0.06 -0.04 3.95 4.00 3ijeB1 SER 585 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.84 3ijeB1 CYS 586 H 0.00 0.31 0.13 -0.55 8.50 8.39 3ijeB1 CYS 586 HA -0.00 0.12 0.48 -0.75 4.58 4.42 3ijeB1 CYS 586 HB2 -0.00 0.12 0.04 -0.04 2.97 3.10 3ijeB1 CYS 586 HB3 -0.01 -0.01 -0.29 -0.04 2.97 2.63 3ijeB1 VAL 587 H 0.00 0.61 0.37 -0.55 8.24 8.67 3ijeB1 VAL 587 HA 0.01 0.10 0.87 -0.75 4.13 4.36 3ijeB1 VAL 587 HB 0.00 -0.04 0.20 -0.04 2.12 2.24 3ijeB1 VAL 587 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 3ijeB1 VAL 587 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 3ijeB1 CYS 588 H 0.02 0.14 0.07 -0.55 8.50 8.17 3ijeB1 CYS 588 HA -0.00 0.04 0.39 -0.75 4.58 4.26 3ijeB1 CYS 588 HB2 0.04 -0.01 0.11 -0.04 2.97 3.07 3ijeB1 CYS 588 HB3 0.02 0.08 -0.00 -0.04 2.97 3.03 3ijeB1 ILE 589 H -0.01 0.46 0.37 -0.55 8.25 8.53 3ijeB1 ILE 589 HA 0.00 0.10 0.59 -0.75 4.18 4.11 3ijeB1 ILE 589 HB -0.02 0.26 0.05 -0.04 1.89 2.15 3ijeB1 ILE 589 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.38 3ijeB1 ILE 589 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.17 3ijeB1 ILE 589 HG23 -0.01 -0.03 0.05 -0.04 0.93 0.89 3ijeB1 ILE 589 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 3ijeB1 GLN 590 H 0.00 0.09 0.14 -0.55 8.47 8.16 3ijeB1 GLN 590 HA 0.02 0.05 0.22 -0.75 4.36 3.89 3ijeB1 GLN 590 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3ijeB1 GLN 590 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 3ijeB1 GLN 590 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 3ijeB1 GLN 590 HG3 0.01 -0.01 0.10 -0.04 2.39 2.45 3ijeB1 GLN 590 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3ijeB1 GLN 590 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 3ijeB1 PRO 591 HA 0.03 0.06 0.31 -0.51 4.44 4.34 3ijeB1 PRO 591 HB2 0.00 0.04 -0.04 -0.04 2.28 2.25 3ijeB1 PRO 591 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 3ijeB1 PRO 591 HG2 -0.03 0.11 0.03 -0.04 2.03 2.11 3ijeB1 PRO 591 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 3ijeB1 PRO 591 HD2 -0.00 0.29 -0.32 -0.04 3.68 3.61 3ijeB1 PRO 591 HD3 -0.00 -0.08 -0.20 -0.04 3.65 3.33 3ijeB1 GLY 592 H 0.03 0.14 -0.68 -0.55 8.43 7.37 3ijeB1 GLY 592 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 3ijeB1 GLY 592 HA3 0.06 0.03 0.53 -0.51 4.01 4.12 3ijeB1 SER 593 H 0.05 0.17 -0.04 -0.55 8.46 8.11 3ijeB1 SER 593 HA 0.00 0.15 0.73 -0.75 4.49 4.61 3ijeB1 SER 593 HB2 -0.06 0.14 -0.03 -0.04 3.95 3.96 3ijeB1 SER 593 HB3 -0.03 -0.02 -0.14 -0.04 3.93 3.71 3ijeB1 TYR 594 H -0.31 0.80 0.29 -0.55 8.29 8.53 3ijeB1 TYR 594 HA -0.01 0.16 0.65 -0.75 4.56 4.61 3ijeB1 TYR 594 HB2 -0.00 -0.16 0.14 -0.04 3.06 3.00 3ijeB1 TYR 594 HB3 -0.00 0.15 -0.20 -0.04 2.98 2.89 3ijeB1 TYR 594 HD2 -0.00 0.02 -0.23 -0.04 7.15 6.90 3ijeB1 TYR 594 HE2 0.00 0.00 -0.06 -0.04 6.85 6.75 3ijeB1 GLY 595 H 0.21 0.18 0.13 -0.55 8.43 8.41 3ijeB1 GLY 595 HA2 0.09 0.08 0.41 -0.51 4.01 4.08 3ijeB1 GLY 595 HA3 -0.02 0.04 0.86 -0.51 4.01 4.39 3ijeB1 ASP 596 H 0.02 0.16 0.17 -0.55 8.40 8.20 3ijeB1 ASP 596 HA 0.02 0.13 0.38 -0.75 4.63 4.41 3ijeB1 ASP 596 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 3ijeB1 ASP 596 HB3 0.00 0.16 0.09 -0.04 2.70 2.91 3ijeB1 THR 597 H -0.01 -0.10 -0.32 -0.55 8.28 7.30 3ijeB1 THR 597 HA -0.02 0.28 0.79 -0.75 4.39 4.69 3ijeB1 THR 597 HB -0.03 -0.05 -0.02 -0.04 4.32 4.18 3ijeB1 THR 597 HG23 -0.01 0.06 -0.32 -0.04 1.22 0.90 3ijeB1 CYS 598 H -0.01 0.42 -0.55 -0.55 8.50 7.81 3ijeB1 CYS 598 HA -0.04 0.05 -0.07 -0.75 4.58 3.77 3ijeB1 CYS 598 HB2 -0.04 0.28 -0.14 -0.04 2.97 3.03 3ijeB1 CYS 598 HB3 -0.04 0.01 -0.05 -0.04 2.97 2.85 3ijeB1 GLU 599 H -0.07 -0.19 -0.34 -0.55 8.60 7.46 3ijeB1 GLU 599 HA -0.08 0.19 0.33 -0.75 4.29 3.98 3ijeB1 GLU 599 HB2 -0.06 0.01 0.01 -0.04 2.09 2.01 3ijeB1 GLU 599 HB3 -0.05 -0.03 -0.08 -0.04 1.99 1.79 3ijeB1 GLU 599 HG2 -0.08 0.08 -0.18 -0.04 2.34 2.12 3ijeB1 GLU 599 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.21 3ijeB1 LYS 600 H -0.21 0.33 0.03 -0.55 8.42 8.02 3ijeB1 LYS 600 HA -0.21 0.06 0.60 -0.75 4.32 4.02 3ijeB1 LYS 600 HB2 -0.95 0.01 -0.05 -0.04 1.87 0.84 3ijeB1 LYS 600 HB3 -0.56 -0.00 -0.00 -0.04 1.79 1.18 3ijeB1 LYS 600 HG2 -0.12 0.04 -0.07 -0.04 1.46 1.27 3ijeB1 LYS 600 HG3 -0.14 -0.12 0.04 -0.04 1.46 1.20 3ijeB1 LYS 600 HD2 0.06 -0.05 -0.07 -0.04 1.69 1.59 3ijeB1 LYS 600 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 3ijeB1 LYS 600 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 3ijeB1 LYS 600 HE3 0.02 -0.08 0.02 -0.04 2.99 2.90 3ijeB1 CYS 601 H -0.17 0.12 0.04 -0.55 8.50 7.94 3ijeB1 CYS 601 HA -0.14 0.15 0.42 -0.75 4.58 4.26 3ijeB1 CYS 601 HB2 -0.10 0.16 -0.22 -0.04 2.97 2.76 3ijeB1 CYS 601 HB3 -0.05 0.01 0.04 -0.04 2.97 2.92 3ijeB1 PRO 602 HA 0.00 0.08 0.37 -0.51 4.44 4.38 3ijeB1 PRO 602 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 3ijeB1 PRO 602 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 3ijeB1 PRO 602 HG2 0.13 0.07 0.05 -0.04 2.03 2.24 3ijeB1 PRO 602 HG3 0.16 0.02 0.04 -0.04 2.03 2.21 3ijeB1 PRO 602 HD2 0.00 0.22 0.06 -0.04 3.68 3.92 3ijeB1 PRO 602 HD3 -0.11 0.02 0.10 -0.04 3.65 3.62 3ijeB1 THR 603 H 0.05 0.11 -0.35 -0.55 8.28 7.54 3ijeB1 THR 603 HA 0.03 0.12 0.67 -0.75 4.39 4.45 3ijeB1 THR 603 HB 0.04 0.11 0.00 -0.04 4.32 4.44 3ijeB1 THR 603 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 3ijeB1 CYS 604 H 0.03 0.42 -0.30 -0.55 8.50 8.10 3ijeB1 CYS 604 HA 0.06 0.10 0.60 -0.75 4.58 4.59 3ijeB1 CYS 604 HB2 0.05 0.15 0.13 -0.04 2.97 3.26 3ijeB1 CYS 604 HB3 0.16 0.06 -0.01 -0.04 2.97 3.15 3ijeB1 PRO 605 HA -0.05 0.04 0.53 -0.51 4.44 4.45 3ijeB1 PRO 605 HB2 -0.34 -0.02 0.03 -0.04 2.28 1.91 3ijeB1 PRO 605 HB3 -0.12 0.01 0.14 -0.04 2.02 2.00 3ijeB1 PRO 605 HG2 -0.21 0.01 0.04 -0.04 2.03 1.83 3ijeB1 PRO 605 HG3 -0.08 0.02 0.08 -0.04 2.03 2.01 3ijeB1 PRO 605 HD2 0.17 0.10 0.23 -0.04 3.68 4.14 3ijeB1 PRO 605 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 3ijeB1 ASP 606 H -0.10 0.04 0.16 -0.55 8.40 7.95 3ijeB1 ASP 606 HA -0.01 0.20 0.37 -0.75 4.63 4.44 3ijeB1 ASP 606 HB2 -0.05 -0.08 0.15 -0.04 2.71 2.69 3ijeB1 ASP 606 HB3 -0.04 0.13 0.15 -0.04 2.70 2.89 3ijeB1 ALA 607 H -0.02 0.19 0.14 -0.55 8.40 8.16 3ijeB1 ALA 607 HA 0.22 0.16 0.33 -0.75 4.34 4.29 3ijeB1 ALA 607 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 3ijeB1 CYS 608 H -0.09 0.08 -0.33 -0.55 8.50 7.62 3ijeB1 CYS 608 HA 0.04 0.05 0.30 -0.75 4.58 4.21 3ijeB1 CYS 608 HB2 -0.09 0.00 0.03 -0.04 2.97 2.87 3ijeB1 CYS 608 HB3 -0.07 0.03 -0.03 -0.04 2.97 2.86 3ijeB1 THR 609 H -0.25 0.37 -0.26 -0.55 8.28 7.59 3ijeB1 THR 609 HA -0.17 0.02 0.32 -0.75 4.39 3.81 3ijeB1 THR 609 HB -0.31 0.00 0.06 -0.04 4.32 4.04 3ijeB1 THR 609 HG23 -0.19 -0.01 0.04 -0.04 1.22 1.01 3ijeB1 PHE 610 H -0.26 0.33 -0.29 -0.55 8.34 7.57 3ijeB1 PHE 610 HA -0.05 0.10 0.65 -0.75 4.62 4.57 3ijeB1 PHE 610 HB2 -0.06 0.06 0.04 -0.04 3.15 3.15 3ijeB1 PHE 610 HB3 -0.06 0.02 0.03 -0.04 3.06 3.02 3ijeB1 PHE 610 HD2 -0.06 -0.06 -0.07 -0.04 7.28 7.05 3ijeB1 PHE 610 HE2 -0.04 0.08 -0.10 -0.04 7.38 7.28 3ijeB1 PHE 610 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 3ijeB1 LYS 611 H 0.08 0.45 -0.06 -0.55 8.42 8.34 3ijeB1 LYS 611 HA 0.04 0.15 0.56 -0.75 4.32 4.32 3ijeB1 LYS 611 HB2 0.28 0.03 0.02 -0.04 1.87 2.16 3ijeB1 LYS 611 HB3 0.11 -0.02 -0.08 -0.04 1.79 1.76 3ijeB1 LYS 611 HG2 0.02 0.10 -0.07 -0.04 1.46 1.47 3ijeB1 LYS 611 HG3 -0.05 -0.08 -0.16 -0.04 1.46 1.12 3ijeB1 LYS 611 HD2 0.15 -0.02 -0.11 -0.04 1.69 1.68 3ijeB1 LYS 611 HD3 0.06 0.04 -0.07 -0.04 1.68 1.67 3ijeB1 LYS 611 HE2 -0.04 0.04 -0.09 -0.04 2.99 2.86 3ijeB1 LYS 611 HE3 -0.41 -0.06 -0.10 -0.04 2.99 2.37 3ijeB1 LYS 612 H 0.02 0.59 -0.06 -0.55 8.42 8.42 3ijeB1 LYS 612 HA -0.33 0.04 0.30 -0.75 4.32 3.57 3ijeB1 LYS 612 HB2 -1.09 -0.04 -0.01 -0.04 1.87 0.69 3ijeB1 LYS 612 HB3 -0.10 0.19 0.07 -0.04 1.79 1.91 3ijeB1 LYS 612 HG2 -0.21 0.14 0.05 -0.04 1.46 1.39 3ijeB1 LYS 612 HG3 -0.43 -0.07 -0.27 -0.04 1.46 0.65 3ijeB1 LYS 612 HD2 -0.65 -0.04 -0.09 -0.04 1.69 0.87 3ijeB1 LYS 612 HD3 -0.24 0.01 -0.08 -0.04 1.68 1.34 3ijeB1 LYS 612 HE2 -0.15 0.12 0.06 -0.04 2.99 2.98 3ijeB1 LYS 612 HE3 -0.13 -0.03 -0.01 -0.04 2.99 2.78 3ijeB1 GLU 613 H -0.09 0.33 -0.30 -0.55 8.60 7.99 3ijeB1 GLU 613 HA -0.07 -0.00 0.33 -0.75 4.29 3.80 3ijeB1 GLU 613 HB2 0.01 -0.21 0.15 -0.04 2.09 1.99 3ijeB1 GLU 613 HB3 -0.04 0.07 0.11 -0.04 1.99 2.09 3ijeB1 GLU 613 HG2 0.03 0.12 -0.02 -0.04 2.34 2.43 3ijeB1 GLU 613 HG3 0.04 0.03 -0.19 -0.04 2.34 2.18 3ijeB1 CYS 614 H -0.04 0.27 -0.73 -0.55 8.50 7.46 3ijeB1 CYS 614 HA 0.03 0.07 0.79 -0.75 4.58 4.71 3ijeB1 CYS 614 HB2 0.03 0.03 0.02 -0.04 2.97 3.01 3ijeB1 CYS 614 HB3 -0.00 0.13 0.11 -0.04 2.97 3.17 3ijeB1 VAL 615 H -0.13 0.44 0.05 -0.55 8.24 8.05 3ijeB1 VAL 615 HA -0.07 0.11 0.67 -0.75 4.13 4.09 3ijeB1 VAL 615 HB -0.23 0.01 0.19 -0.04 2.12 2.05 3ijeB1 VAL 615 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 3ijeB1 VAL 615 HG23 -0.69 0.04 -0.10 -0.04 0.95 0.16 3ijeB1 GLU 616 H 0.02 0.86 0.14 -0.55 8.60 9.07 3ijeB1 GLU 616 HA 0.38 0.02 0.35 -0.75 4.29 4.28 3ijeB1 GLU 616 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 3ijeB1 GLU 616 HB3 0.03 0.02 -0.05 -0.04 1.99 1.94 3ijeB1 GLU 616 HG2 0.03 -0.07 -0.16 -0.04 2.34 2.10 3ijeB1 GLU 616 HG3 0.07 -0.01 -0.17 -0.04 2.34 2.18 3ijeB1 CYS 617 H 0.05 0.14 -0.66 -0.55 8.50 7.48 3ijeB1 CYS 617 HA 0.09 0.22 0.52 -0.75 4.58 4.66 3ijeB1 CYS 617 HB2 0.05 0.41 0.38 -0.04 2.97 3.78 3ijeB1 CYS 617 HB3 0.04 0.23 0.15 -0.04 2.97 3.35 3ijeB1 LYS 618 H 0.03 0.42 -0.20 -0.55 8.42 8.13 3ijeB1 LYS 618 HA 0.02 0.05 0.24 -0.75 4.32 3.88 3ijeB1 LYS 618 HB2 0.01 0.20 0.21 -0.04 1.87 2.24 3ijeB1 LYS 618 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.83 3ijeB1 LYS 618 HG2 -0.00 0.00 0.04 -0.04 1.46 1.45 3ijeB1 LYS 618 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 3ijeB1 LYS 618 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.52 3ijeB1 LYS 618 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 3ijeB1 LYS 618 HE2 0.01 0.12 0.04 -0.04 2.99 3.11 3ijeB1 LYS 618 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 3ijeB1 LYS 619 H -0.00 0.69 0.12 -0.55 8.42 8.67 3ijeB1 LYS 619 HA -0.14 0.17 0.64 -0.75 4.32 4.23 3ijeB1 LYS 619 HB2 -0.12 0.05 0.04 -0.04 1.87 1.80 3ijeB1 LYS 619 HB3 -0.46 -0.02 -0.02 -0.04 1.79 1.25 3ijeB1 LYS 619 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 3ijeB1 LYS 619 HG3 -0.09 -0.03 -0.06 -0.04 1.46 1.24 3ijeB1 LYS 619 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 3ijeB1 LYS 619 HD3 -0.10 0.05 -0.02 -0.04 1.68 1.57 3ijeB1 LYS 619 HE2 -0.04 0.01 -0.23 -0.04 2.99 2.69 3ijeB1 LYS 619 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.74 3ijeB1 PHE 620 H 0.10 0.16 -0.23 -0.55 8.34 7.81 3ijeB1 PHE 620 HA -0.01 0.22 0.91 -0.75 4.62 4.99 3ijeB1 PHE 620 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 3ijeB1 PHE 620 HB3 -0.01 -0.07 0.08 -0.04 3.06 3.02 3ijeB1 PHE 620 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 3ijeB1 PHE 620 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 3ijeB1 PHE 620 HZ -0.01 0.02 -0.08 -0.04 7.32 7.22 3ijeB1 ASP 621 H 0.04 0.20 -0.20 -0.55 8.40 7.90 3ijeB1 ASP 621 HA -0.03 0.15 0.37 -0.75 4.63 4.36 3ijeB1 ASP 621 HB2 -0.01 -0.02 -0.31 -0.04 2.71 2.33 3ijeB1 ASP 621 HB3 -0.05 0.15 0.09 -0.04 2.70 2.85 3ijeB1 ARG 622 H 0.01 0.56 -0.03 -0.55 8.46 8.44 3ijeB1 ARG 622 HA -0.29 0.20 0.85 -0.75 4.34 4.35 3ijeB1 ARG 622 HB2 0.01 -0.07 -0.15 -0.04 1.90 1.66 3ijeB1 ARG 622 HB3 -0.03 -0.15 0.07 -0.04 1.80 1.66 3ijeB1 ARG 622 HG2 -0.08 0.08 -0.15 -0.04 1.67 1.47 3ijeB1 ARG 622 HG3 0.00 0.33 -0.42 -0.04 1.67 1.54 3ijeB1 ARG 622 HD2 -0.03 -0.09 -0.03 -0.04 3.22 3.04 3ijeB1 ARG 622 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 3ijeB1 GLY 623 H 0.03 0.18 0.11 -0.55 8.43 8.20 3ijeB1 GLY 623 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 3ijeB1 GLY 623 HA3 0.05 0.18 0.64 -0.51 4.01 4.37 3ijeB1 ALA 624 H 0.04 0.18 0.17 -0.55 8.40 8.24 3ijeB1 ALA 624 HA 0.05 0.13 0.46 -0.75 4.34 4.23 3ijeB1 ALA 624 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 3ijeB1 LEU 625 H 0.07 0.17 -0.02 -0.55 8.37 8.04 3ijeB1 LEU 625 HA 0.09 0.09 0.25 -0.75 4.35 4.02 3ijeB1 LEU 625 HB2 0.08 0.12 0.03 -0.04 1.64 1.83 3ijeB1 LEU 625 HB3 0.09 -0.02 -0.17 -0.04 1.64 1.49 3ijeB1 LEU 625 HG 0.18 0.03 -0.09 -0.04 1.64 1.72 3ijeB1 LEU 625 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.88 3ijeB1 LEU 625 HD23 0.09 0.04 -0.14 -0.04 0.89 0.85 3ijeB1 HIS 626 H 0.16 0.11 -0.62 -0.55 8.41 7.51 3ijeB1 HIS 626 HA 0.02 0.02 0.46 -0.75 4.63 4.37 3ijeB1 HIS 626 HB2 0.03 0.09 -0.23 -0.04 3.26 3.12 3ijeB1 HIS 626 HB3 0.03 0.05 -0.33 -0.04 3.20 2.91 3ijeB1 HIS 626 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.88 3ijeB1 HIS 626 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 3ijeB1 ASP 627 H 0.10 0.34 -0.18 -0.55 8.40 8.11 3ijeB1 ASP 627 HA -0.07 0.09 0.39 -0.75 4.63 4.29 3ijeB1 ASP 627 HB2 0.04 0.05 0.17 -0.04 2.71 2.93 3ijeB1 ASP 627 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3ijeB1 GLU 628 H 0.01 0.43 -0.09 -0.55 8.60 8.41 3ijeB1 GLU 628 HA -0.02 0.11 0.55 -0.75 4.29 4.18 3ijeB1 GLU 628 HB2 0.01 -0.02 -0.17 -0.04 2.09 1.88 3ijeB1 GLU 628 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 3ijeB1 GLU 628 HG2 0.05 0.08 -0.05 -0.04 2.34 2.38 3ijeB1 GLU 628 HG3 0.08 -0.04 -0.09 -0.04 2.34 2.25 3ijeB1 ASN 629 H -0.09 0.21 -0.79 -0.55 8.53 7.32 3ijeB1 ASN 629 HA -0.11 0.02 0.36 -0.75 4.76 4.28 3ijeB1 ASN 629 HB2 -0.11 0.06 -0.08 -0.04 2.88 2.71 3ijeB1 ASN 629 HB3 -0.08 0.10 0.28 -0.04 2.79 3.05 3ijeB1 ASN 629 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 3ijeB1 ASN 629 HD22 -0.09 -0.01 0.14 -0.04 7.74 7.74 3ijeB1 THR 630 H -0.04 0.58 0.09 -0.55 8.28 8.36 3ijeB1 THR 630 HA -0.22 0.19 0.70 -0.75 4.39 4.31 3ijeB1 THR 630 HB -0.70 -0.04 0.14 -0.04 4.32 3.68 3ijeB1 THR 630 HG23 -0.13 0.04 -0.31 -0.04 1.22 0.77 3ijeB1 CYS 631 H -0.02 0.18 -0.00 -0.55 8.50 8.11 3ijeB1 CYS 631 HA 0.05 0.03 0.29 -0.75 4.58 4.20 3ijeB1 CYS 631 HB2 0.04 0.01 -0.00 -0.04 2.97 2.98 3ijeB1 CYS 631 HB3 0.02 0.04 0.03 -0.04 2.97 3.02 3ijeB1 ASN 632 H -0.03 0.07 -0.12 -0.55 8.53 7.91 3ijeB1 ASN 632 HA -0.00 0.13 0.16 -0.75 4.76 4.29 3ijeB1 ASN 632 HB2 -0.03 -0.07 0.06 -0.04 2.88 2.80 3ijeB1 ASN 632 HB3 -0.04 0.07 -0.10 -0.04 2.79 2.69 3ijeB1 ASN 632 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 3ijeB1 ASN 632 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 3ijeB1 ARG 633 H -0.10 -0.06 -0.56 -0.55 8.46 7.19 3ijeB1 ARG 633 HA -0.04 0.26 0.70 -0.75 4.34 4.50 3ijeB1 ARG 633 HB2 -0.15 -0.03 0.03 -0.04 1.90 1.71 3ijeB1 ARG 633 HB3 -0.34 -0.07 0.10 -0.04 1.80 1.45 3ijeB1 ARG 633 HG2 -0.13 -0.05 -0.22 -0.04 1.67 1.23 3ijeB1 ARG 633 HG3 -0.07 0.16 0.01 -0.04 1.67 1.73 3ijeB1 ARG 633 HD2 -0.28 -0.10 0.01 -0.04 3.22 2.80 3ijeB1 ARG 633 HD3 -0.10 0.00 -0.06 -0.04 3.22 3.03 3ijeB1 TYR 634 H -0.07 0.56 0.07 -0.55 8.29 8.31 3ijeB1 TYR 634 HA -0.01 0.03 0.14 -0.75 4.56 3.96 3ijeB1 TYR 634 HB2 -0.01 0.13 0.11 -0.04 3.06 3.25 3ijeB1 TYR 634 HB3 -0.01 -0.07 0.09 -0.04 2.98 2.95 3ijeB1 TYR 634 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 3ijeB1 TYR 634 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 3ijeB1 CYS 635 H 0.07 0.41 -0.49 -0.55 8.50 7.95 3ijeB1 CYS 635 HA 0.06 -0.00 0.42 -0.75 4.58 4.30 3ijeB1 CYS 635 HB2 0.04 -0.12 0.03 -0.04 2.97 2.88 3ijeB1 CYS 635 HB3 0.06 0.09 0.13 -0.04 2.97 3.20 3ijeB1 ARG 636 H 0.04 0.15 -0.00 -0.55 8.46 8.09 3ijeB1 ARG 636 HA 0.02 0.24 0.79 -0.75 4.34 4.63 3ijeB1 ARG 636 HB2 0.02 -0.04 0.11 -0.04 1.90 1.96 3ijeB1 ARG 636 HB3 0.02 -0.05 0.19 -0.04 1.80 1.91 3ijeB1 ARG 636 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3ijeB1 ARG 636 HG3 0.02 0.09 -0.22 -0.04 1.67 1.52 3ijeB1 ARG 636 HD2 0.01 -0.09 0.02 -0.04 3.22 3.13 3ijeB1 ARG 636 HD3 0.00 0.14 0.04 -0.04 3.22 3.36 3ijeB1 ASP 637 H 0.03 0.05 -0.23 -0.55 8.40 7.71 3ijeB1 ASP 637 HA 0.03 0.18 0.77 -0.75 4.63 4.86 3ijeB1 ASP 637 HB2 0.04 -0.02 -0.07 -0.04 2.71 2.62 3ijeB1 ASP 637 HB3 0.05 0.00 -0.16 -0.04 2.70 2.56 3ijeB1 GLU 638 H -0.01 0.25 0.20 -0.55 8.60 8.50 3ijeB1 GLU 638 HA -0.00 0.16 0.50 -0.75 4.29 4.19 3ijeB1 GLU 638 HB2 -0.03 -0.12 0.22 -0.04 2.09 2.11 3ijeB1 GLU 638 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.93 3ijeB1 GLU 638 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 3ijeB1 GLU 638 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 3ijeB1 ILE 639 H -0.01 0.31 0.17 -0.55 8.25 8.17 3ijeB1 ILE 639 HA -0.03 0.21 0.85 -0.75 4.18 4.46 3ijeB1 ILE 639 HB -0.02 0.00 0.19 -0.04 1.89 2.02 3ijeB1 ILE 639 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 3ijeB1 ILE 639 HG13 -0.03 -0.07 -0.13 -0.04 1.21 0.95 3ijeB1 ILE 639 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3ijeB1 ILE 639 HD13 -0.01 0.08 -0.02 -0.04 0.88 0.89 3ijeB1 GLU 640 H -0.01 0.31 0.24 -0.55 8.60 8.60 3ijeB1 GLU 640 HA 0.04 0.20 0.79 -0.75 4.29 4.56 3ijeB1 GLU 640 HB2 0.27 -0.07 0.02 -0.04 2.09 2.27 3ijeB1 GLU 640 HB3 0.13 -0.09 0.11 -0.04 1.99 2.09 3ijeB1 GLU 640 HG2 0.03 0.04 -0.12 -0.04 2.34 2.24 3ijeB1 GLU 640 HG3 0.12 -0.03 -0.04 -0.04 2.34 2.35 3ijeB1 SER 641 H 0.07 0.15 0.04 -0.55 8.46 8.17 3ijeB1 SER 641 HA 0.07 0.15 1.02 -0.75 4.49 4.98 3ijeB1 SER 641 HB2 -0.00 0.07 -0.18 -0.04 3.95 3.80 3ijeB1 SER 641 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 3ijeB1 VAL 642 H 0.10 -0.01 0.05 -0.55 8.24 7.84 3ijeB1 VAL 642 HA 0.00 0.11 0.60 -0.75 4.13 4.08 3ijeB1 VAL 642 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 3ijeB1 VAL 642 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.78 3ijeB1 VAL 642 HG23 0.04 -0.02 -0.46 -0.04 0.95 0.47 3ijeB1 LYS 643 H -0.01 0.13 0.21 -0.55 8.42 8.20 3ijeB1 LYS 643 HA 0.01 0.06 0.93 -0.75 4.32 4.57 3ijeB1 LYS 643 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 3ijeB1 LYS 643 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 3ijeB1 LYS 643 HG2 0.01 -0.00 0.09 -0.04 1.46 1.51 3ijeB1 LYS 643 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 3ijeB1 LYS 643 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3ijeB1 LYS 643 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 3ijeB1 LYS 643 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 3ijeB1 LYS 643 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3ijeB1 GLU 644 H -0.01 0.13 0.07 -0.55 8.60 8.23 3ijeB1 GLU 644 HA 0.01 0.12 0.66 -0.75 4.29 4.33 3ijeB1 GLU 644 HB2 -0.01 0.01 -0.25 -0.04 2.09 1.80 3ijeB1 GLU 644 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 3ijeB1 GLU 644 HG2 -0.01 0.23 0.06 -0.04 2.34 2.58 3ijeB1 GLU 644 HG3 0.00 0.00 0.10 -0.04 2.34 2.40 3ijeB1 LEU 645 H 0.01 0.13 0.06 -0.55 8.37 8.03 3ijeB1 LEU 645 HA -0.01 0.12 0.67 -0.75 4.35 4.38 3ijeB1 LEU 645 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 3ijeB1 LEU 645 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 3ijeB1 LEU 645 HG 0.06 0.02 -0.12 -0.04 1.64 1.56 3ijeB1 LEU 645 HD13 0.06 0.00 -0.17 -0.04 0.93 0.77 3ijeB1 LEU 645 HD23 0.12 0.01 -0.13 -0.04 0.89 0.85 3ijeB1 LYS 646 H 0.00 0.19 0.11 -0.55 8.42 8.17 3ijeB1 LYS 646 HA -0.01 0.19 0.79 -0.75 4.32 4.54 3ijeB1 LYS 646 HB2 -0.04 -0.04 -0.03 -0.04 1.87 1.72 3ijeB1 LYS 646 HB3 -0.02 0.04 -0.16 -0.04 1.79 1.62 3ijeB1 LYS 646 HG2 -0.03 0.18 -0.24 -0.04 1.46 1.33 3ijeB1 LYS 646 HG3 -0.07 -0.00 -0.37 -0.04 1.46 0.97 3ijeB1 LYS 646 HD2 -0.06 0.02 -0.10 -0.04 1.69 1.51 3ijeB1 LYS 646 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.47 3ijeB1 LYS 646 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 3ijeB1 LYS 646 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.90 3ijeB1 ASP 647 H 0.01 0.24 0.03 -0.55 8.40 8.13 3ijeB1 ASP 647 HA 0.03 0.07 0.71 -0.75 4.63 4.68 3ijeB1 ASP 647 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 3ijeB1 ASP 647 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 3ijeB1 THR 648 H 0.04 0.35 -0.13 -0.55 8.28 7.99 3ijeB1 THR 648 HA 0.02 0.16 0.21 -0.75 4.39 4.02 3ijeB1 THR 648 HB 0.00 -0.02 -0.07 -0.04 4.32 4.19 3ijeB1 THR 648 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.17 3ijeB1 GLY 649 H 0.04 0.03 -0.25 -0.55 8.43 7.70 3ijeB1 GLY 649 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 3ijeB1 GLY 649 HA3 0.03 0.12 0.50 -0.51 4.01 4.15 3ijeB1 LYS 650 H 0.08 -0.05 -0.14 -0.55 8.42 7.75 3ijeB1 LYS 650 HA 0.06 0.24 0.77 -0.75 4.32 4.63 3ijeB1 LYS 650 HB2 0.27 -0.03 -0.14 -0.04 1.87 1.92 3ijeB1 LYS 650 HB3 0.23 -0.04 0.08 -0.04 1.79 2.02 3ijeB1 LYS 650 HG2 0.11 0.10 -0.22 -0.04 1.46 1.40 3ijeB1 LYS 650 HG3 0.10 0.07 -0.46 -0.04 1.46 1.13 3ijeB1 LYS 650 HD2 0.16 -0.05 -0.09 -0.04 1.69 1.67 3ijeB1 LYS 650 HD3 0.33 0.01 -0.05 -0.04 1.68 1.93 3ijeB1 LYS 650 HE2 0.08 0.02 -0.05 -0.04 2.99 3.00 3ijeB1 LYS 650 HE3 0.05 0.05 -0.05 -0.04 2.99 3.00 3ijeB1 ASP 651 H -0.05 0.19 0.08 -0.55 8.40 8.06 3ijeB1 ASP 651 HA -0.00 0.10 0.54 -0.75 4.63 4.52 3ijeB1 ASP 651 HB2 -0.39 0.05 0.24 -0.04 2.71 2.56 3ijeB1 ASP 651 HB3 -0.12 -0.02 0.12 -0.04 2.70 2.64 3ijeB1 ALA 652 H 0.07 0.42 0.35 -0.55 8.40 8.70 3ijeB1 ALA 652 HA 0.16 0.25 0.90 -0.75 4.34 4.91 3ijeB1 ALA 652 HB3 0.10 -0.03 0.05 -0.04 1.41 1.49 3ijeB1 VAL 653 H 0.14 0.07 0.17 -0.55 8.24 8.07 3ijeB1 VAL 653 HA 0.05 0.15 0.75 -0.75 4.13 4.33 3ijeB1 VAL 653 HB 0.23 -0.06 0.17 -0.04 2.12 2.42 3ijeB1 VAL 653 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 3ijeB1 VAL 653 HG23 0.13 0.02 -0.24 -0.04 0.95 0.82 3ijeB1 ASN 654 H 0.00 0.17 0.07 -0.55 8.53 8.23 3ijeB1 ASN 654 HA -0.06 0.10 0.53 -0.75 4.76 4.58 3ijeB1 ASN 654 HB2 -0.02 0.01 0.15 -0.04 2.88 2.98 3ijeB1 ASN 654 HB3 -0.03 0.05 -0.07 -0.04 2.79 2.70 3ijeB1 ASN 654 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 3ijeB1 ASN 654 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 3ijeB1 CYS 655 H -0.41 0.78 0.46 -0.55 8.50 8.78 3ijeB1 CYS 655 HA -0.20 0.11 0.94 -0.75 4.58 4.69 3ijeB1 CYS 655 HB2 -1.90 0.08 0.17 -0.04 2.97 1.27 3ijeB1 CYS 655 HB3 -0.40 -0.02 0.02 -0.04 2.97 2.53 3ijeB1 THR 656 H -0.05 0.24 0.19 -0.55 8.28 8.11 3ijeB1 THR 656 HA 0.05 0.36 1.10 -0.75 4.39 5.15 3ijeB1 THR 656 HB -0.00 0.07 -0.01 -0.04 4.32 4.34 3ijeB1 THR 656 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.88 3ijeB1 TYR 657 H -0.03 0.70 0.31 -0.55 8.29 8.72 3ijeB1 TYR 657 HA 0.01 0.10 0.57 -0.75 4.56 4.48 3ijeB1 TYR 657 HB2 0.02 0.03 0.05 -0.04 3.06 3.12 3ijeB1 TYR 657 HB3 0.06 0.03 -0.20 -0.04 2.98 2.83 3ijeB1 TYR 657 HD2 0.15 0.07 -0.34 -0.04 7.15 7.00 3ijeB1 TYR 657 HE2 0.09 -0.01 -0.13 -0.04 6.85 6.75 3ijeB1 LYS 658 H 0.09 0.17 0.12 -0.55 8.42 8.24 3ijeB1 LYS 658 HA -0.12 0.25 0.75 -0.75 4.32 4.45 3ijeB1 LYS 658 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.79 3ijeB1 LYS 658 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 3ijeB1 LYS 658 HG2 -0.03 0.12 -0.16 -0.04 1.46 1.35 3ijeB1 LYS 658 HG3 -0.05 0.01 -0.31 -0.04 1.46 1.07 3ijeB1 LYS 658 HD2 -0.02 0.08 -0.06 -0.04 1.69 1.64 3ijeB1 LYS 658 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 3ijeB1 LYS 658 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3ijeB1 LYS 658 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 3ijeB1 ASN 659 H -0.20 0.50 0.26 -0.55 8.53 8.54 3ijeB1 ASN 659 HA 0.06 0.16 0.64 -0.75 4.76 4.86 3ijeB1 ASN 659 HB2 -0.21 -0.07 0.16 -0.04 2.88 2.72 3ijeB1 ASN 659 HB3 -0.28 0.07 0.07 -0.04 2.79 2.60 3ijeB1 ASN 659 HD21 -0.32 0.06 -0.05 -0.04 7.03 6.68 3ijeB1 ASN 659 HD22 -0.83 0.05 -0.01 -0.04 7.74 6.91 3ijeB1 GLU 660 H -0.05 0.17 0.14 -0.55 8.60 8.31 3ijeB1 GLU 660 HA -0.02 0.15 0.37 -0.75 4.29 4.04 3ijeB1 GLU 660 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 3ijeB1 GLU 660 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 3ijeB1 GLU 660 HG2 -0.05 -0.07 0.07 -0.04 2.34 2.25 3ijeB1 GLU 660 HG3 -0.04 0.07 -0.16 -0.04 2.34 2.17 3ijeB1 ASP 661 H -0.10 0.00 -0.29 -0.55 8.40 7.46 3ijeB1 ASP 661 HA -0.04 0.19 0.70 -0.75 4.63 4.72 3ijeB1 ASP 661 HB2 -0.10 -0.08 -0.02 -0.04 2.71 2.47 3ijeB1 ASP 661 HB3 -0.04 0.06 0.07 -0.04 2.70 2.75 3ijeB1 ASP 662 H -0.06 0.53 -0.37 -0.55 8.40 7.95 3ijeB1 ASP 662 HA -0.04 0.07 0.24 -0.75 4.63 4.14 3ijeB1 ASP 662 HB2 -0.02 0.17 0.18 -0.04 2.71 2.99 3ijeB1 ASP 662 HB3 -0.02 -0.07 0.17 -0.04 2.70 2.74 3ijeB1 CYS 663 H -0.10 -0.06 -0.17 -0.55 8.50 7.63 3ijeB1 CYS 663 HA -0.05 0.36 0.98 -0.75 4.58 5.11 3ijeB1 CYS 663 HB2 -0.10 -0.14 -0.10 -0.04 2.97 2.58 3ijeB1 CYS 663 HB3 -0.05 0.04 -0.35 -0.04 2.97 2.57 3ijeB1 VAL 664 H -0.06 0.68 0.26 -0.55 8.24 8.58 3ijeB1 VAL 664 HA -0.13 0.19 0.67 -0.75 4.13 4.10 3ijeB1 VAL 664 HB -0.04 -0.03 0.24 -0.04 2.12 2.25 3ijeB1 VAL 664 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 3ijeB1 VAL 664 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.82 3ijeB1 VAL 665 H -0.38 0.49 0.40 -0.55 8.24 8.19 3ijeB1 VAL 665 HA -0.04 0.09 0.69 -0.75 4.13 4.11 3ijeB1 VAL 665 HB -0.98 -0.04 0.12 -0.04 2.12 1.17 3ijeB1 VAL 665 HG13 0.24 0.01 -0.17 -0.04 0.97 1.02 3ijeB1 VAL 665 HG23 -0.28 0.03 -0.02 -0.04 0.95 0.64 3ijeB1 ARG 666 H 0.10 0.28 0.21 -0.55 8.46 8.50 3ijeB1 ARG 666 HA 0.07 0.28 1.05 -0.75 4.34 4.99 3ijeB1 ARG 666 HB2 0.06 -0.08 0.01 -0.04 1.90 1.85 3ijeB1 ARG 666 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 3ijeB1 ARG 666 HG2 0.00 0.04 -0.46 -0.04 1.67 1.22 3ijeB1 ARG 666 HG3 0.03 0.05 0.01 -0.04 1.67 1.72 3ijeB1 ARG 666 HD2 0.01 0.06 -0.01 -0.04 3.22 3.23 3ijeB1 ARG 666 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.11 3ijeB1 PHE 667 H -0.12 0.79 0.37 -0.55 8.34 8.82 3ijeB1 PHE 667 HA 0.12 0.03 0.91 -0.75 4.62 4.93 3ijeB1 PHE 667 HB2 0.14 0.31 0.07 -0.04 3.15 3.63 3ijeB1 PHE 667 HB3 0.15 -0.04 -0.17 -0.04 3.06 2.96 3ijeB1 PHE 667 HD2 0.21 0.04 -0.30 -0.04 7.28 7.19 3ijeB1 PHE 667 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.30 3ijeB1 PHE 667 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 3ijeB1 GLN 668 H 0.27 0.24 0.24 -0.55 8.47 8.67 3ijeB1 GLN 668 HA 0.08 0.40 1.02 -0.75 4.36 5.11 3ijeB1 GLN 668 HB2 0.15 -0.15 0.04 -0.04 2.15 2.16 3ijeB1 GLN 668 HB3 0.12 -0.05 -0.01 -0.04 2.02 2.04 3ijeB1 GLN 668 HG2 0.31 -0.01 0.05 -0.04 2.40 2.71 3ijeB1 GLN 668 HG3 0.37 0.06 -0.25 -0.04 2.39 2.53 3ijeB1 GLN 668 HE21 -0.01 -0.07 0.07 -0.04 6.97 6.92 3ijeB1 GLN 668 HE22 0.02 0.05 -0.00 -0.04 7.69 7.72 3ijeB1 TYR 669 H 0.26 0.08 0.31 -0.55 8.29 8.39 3ijeB1 TYR 669 HA 0.13 0.19 0.87 -0.75 4.56 5.00 3ijeB1 TYR 669 HB2 0.19 0.04 -0.08 -0.04 3.06 3.17 3ijeB1 TYR 669 HB3 0.08 -0.01 0.14 -0.04 2.98 3.15 3ijeB1 TYR 669 HD2 0.07 0.01 -0.13 -0.04 7.15 7.06 3ijeB1 TYR 669 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 3ijeB1 TYR 670 H -0.40 0.56 0.23 -0.55 8.29 8.13 3ijeB1 TYR 670 HA -0.21 0.32 1.02 -0.75 4.56 4.95 3ijeB1 TYR 670 HB2 0.02 -0.07 -0.21 -0.04 3.06 2.75 3ijeB1 TYR 670 HB3 -0.21 -0.03 0.14 -0.04 2.98 2.84 3ijeB1 TYR 670 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 3ijeB1 TYR 670 HE2 0.03 -0.08 -0.07 -0.04 6.85 6.68 3ijeB1 GLU 671 H -0.50 0.16 0.11 -0.55 8.60 7.82 3ijeB1 GLU 671 HA -0.24 0.15 0.77 -0.75 4.29 4.22 3ijeB1 GLU 671 HB2 -0.06 -0.05 0.08 -0.04 2.09 2.02 3ijeB1 GLU 671 HB3 -0.20 0.02 0.01 -0.04 1.99 1.77 3ijeB1 GLU 671 HG2 -0.13 -0.00 -0.01 -0.04 2.34 2.15 3ijeB1 GLU 671 HG3 -0.10 0.01 -0.22 -0.04 2.34 1.99 3ijeB1 ASP 672 H -0.08 0.15 0.04 -0.55 8.40 7.95 3ijeB1 ASP 672 HA -0.04 -0.12 0.36 -0.75 4.63 4.07 3ijeB1 ASP 672 HB2 -0.16 0.13 -0.13 -0.04 2.71 2.51 3ijeB1 ASP 672 HB3 -0.07 -0.02 0.27 -0.04 2.70 2.84 3ijeB1 SER 673 H -0.02 0.58 -0.18 -0.55 8.46 8.30 3ijeB1 SER 673 HA 0.15 0.14 0.71 -0.75 4.49 4.74 3ijeB1 SER 673 HB2 0.35 0.05 -0.01 -0.04 3.95 4.30 3ijeB1 SER 673 HB3 0.10 0.09 0.08 -0.04 3.93 4.15 3ijeB1 SER 674 H 0.03 0.31 -0.41 -0.55 8.46 7.85 3ijeB1 SER 674 HA 0.03 0.01 0.26 -0.75 4.49 4.03 3ijeB1 SER 674 HB2 0.04 0.22 0.42 -0.04 3.95 4.60 3ijeB1 SER 674 HB3 0.04 -0.03 0.17 -0.04 3.93 4.07 3ijeB1 GLY 675 H 0.01 -0.00 -0.06 -0.55 8.43 7.83 3ijeB1 GLY 675 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 3ijeB1 GLY 675 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 3ijeB1 LYS 676 H 0.01 -0.00 -0.45 -0.55 8.42 7.42 3ijeB1 LYS 676 HA 0.02 0.20 0.71 -0.75 4.32 4.50 3ijeB1 LYS 676 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 3ijeB1 LYS 676 HB3 0.03 0.13 -0.20 -0.04 1.79 1.71 3ijeB1 LYS 676 HG2 0.03 0.06 -0.12 -0.04 1.46 1.39 3ijeB1 LYS 676 HG3 0.04 -0.01 -0.24 -0.04 1.46 1.21 3ijeB1 LYS 676 HD2 0.02 -0.08 -0.46 -0.04 1.69 1.13 3ijeB1 LYS 676 HD3 0.02 0.04 -0.12 -0.04 1.68 1.58 3ijeB1 LYS 676 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 3ijeB1 LYS 676 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 3ijeB1 SER 677 H 0.01 0.29 0.16 -0.55 8.46 8.37 3ijeB1 SER 677 HA -0.07 0.25 1.12 -0.75 4.49 5.03 3ijeB1 SER 677 HB2 0.01 -0.09 -0.08 -0.04 3.95 3.75 3ijeB1 SER 677 HB3 0.06 0.04 0.08 -0.04 3.93 4.06 3ijeB1 ILE 678 H -0.06 0.56 0.37 -0.55 8.25 8.57 3ijeB1 ILE 678 HA -0.08 0.12 0.97 -0.75 4.18 4.44 3ijeB1 ILE 678 HB -0.24 0.05 0.15 -0.04 1.89 1.81 3ijeB1 ILE 678 HG12 -0.03 0.12 0.18 -0.04 1.49 1.72 3ijeB1 ILE 678 HG13 -0.65 -0.06 -0.14 -0.04 1.21 0.32 3ijeB1 ILE 678 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3ijeB1 ILE 678 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 3ijeB1 LEU 679 H -0.22 0.69 0.25 -0.55 8.37 8.54 3ijeB1 LEU 679 HA -0.07 0.11 1.01 -0.75 4.35 4.64 3ijeB1 LEU 679 HB2 0.06 -0.05 -0.41 -0.04 1.64 1.20 3ijeB1 LEU 679 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 3ijeB1 LEU 679 HG 0.32 -0.01 -0.11 -0.04 1.64 1.80 3ijeB1 LEU 679 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 3ijeB1 LEU 679 HD23 -0.00 0.03 -0.36 -0.04 0.89 0.51 3ijeB1 TYR 680 H 0.01 0.44 0.27 -0.55 8.29 8.46 3ijeB1 TYR 680 HA 0.06 0.15 0.73 -0.75 4.56 4.75 3ijeB1 TYR 680 HB2 0.09 -0.08 0.08 -0.04 3.06 3.11 3ijeB1 TYR 680 HB3 0.05 -0.05 -0.04 -0.04 2.98 2.89 3ijeB1 TYR 680 HD2 0.02 -0.03 -0.10 -0.04 7.15 7.00 3ijeB1 TYR 680 HE2 -0.16 0.02 -0.09 -0.04 6.85 6.58 3ijeB1 VAL 681 H 0.17 0.29 0.19 -0.55 8.24 8.34 3ijeB1 VAL 681 HA 0.26 0.13 1.09 -0.75 4.13 4.86 3ijeB1 VAL 681 HB 0.07 0.05 0.09 -0.04 2.12 2.28 3ijeB1 VAL 681 HG13 0.16 0.06 -0.19 -0.04 0.97 0.95 3ijeB1 VAL 681 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 3ijeB1 VAL 682 H 0.16 0.48 0.23 -0.55 8.24 8.56 3ijeB1 VAL 682 HA 0.06 0.03 0.30 -0.75 4.13 3.78 3ijeB1 VAL 682 HB 0.08 -0.09 0.02 -0.04 2.12 2.09 3ijeB1 VAL 682 HG13 0.08 0.06 0.04 -0.04 0.97 1.12 3ijeB1 VAL 682 HG23 0.04 -0.04 -0.14 -0.04 0.95 0.77 3ijeB1 GLU 683 H 0.04 0.51 0.38 -0.55 8.60 8.98 3ijeB1 GLU 683 HA 0.03 0.07 0.35 -0.75 4.29 3.98 3ijeB1 GLU 683 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 3ijeB1 GLU 683 HB3 0.02 0.12 -0.01 -0.04 1.99 2.07 3ijeB1 GLU 683 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 3ijeB1 GLU 683 HG3 0.02 0.01 -0.20 -0.04 2.34 2.13 3ijeB1 GLU 684 H 0.04 0.01 -0.41 -0.55 8.60 7.69 3ijeB1 GLU 684 HA 0.04 0.24 0.93 -0.75 4.29 4.74 3ijeB1 GLU 684 HB2 0.02 -0.05 0.15 -0.04 2.09 2.16 3ijeB1 GLU 684 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 3ijeB1 GLU 684 HG2 0.02 -0.07 -0.21 -0.04 2.34 2.04 3ijeB1 GLU 684 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 3ijeB1 PRO 685 HA 0.02 0.08 0.49 -0.51 4.44 4.52 3ijeB1 PRO 685 HB2 0.02 -0.01 -0.22 -0.04 2.28 2.04 3ijeB1 PRO 685 HB3 -0.01 -0.05 -0.28 -0.04 2.02 1.63 3ijeB1 PRO 685 HG2 0.20 0.02 -0.05 -0.04 2.03 2.15 3ijeB1 PRO 685 HG3 0.16 0.01 -0.04 -0.04 2.03 2.12 3ijeB1 PRO 685 HD2 0.08 0.14 0.06 -0.04 3.68 3.92 3ijeB1 PRO 685 HD3 0.09 0.21 -0.54 -0.04 3.65 3.37 3ijeB1 GLU 686 H -0.02 0.41 0.18 -0.55 8.60 8.63 3ijeB1 GLU 686 HA -0.00 0.14 0.64 -0.75 4.29 4.31 3ijeB1 GLU 686 HB2 -0.02 -0.12 0.20 -0.04 2.09 2.11 3ijeB1 GLU 686 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3ijeB1 GLU 686 HG2 0.00 0.10 -0.00 -0.04 2.34 2.40 3ijeB1 GLU 686 HG3 -0.01 0.09 0.15 -0.04 2.34 2.54 3ijeB1 CYS 687 H -0.00 0.23 0.20 -0.55 8.50 8.37 3ijeB1 CYS 687 HA -0.02 0.18 0.92 -0.75 4.58 4.91 3ijeB1 CYS 687 HB2 -0.00 0.02 0.02 -0.04 2.97 2.97 3ijeB1 CYS 687 HB3 -0.01 0.07 0.06 -0.04 2.97 3.05 3ijeB1 PRO 688 HA -0.01 0.03 0.54 -0.51 4.44 4.50 3ijeB1 PRO 688 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.13 3ijeB1 PRO 688 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 3ijeB1 PRO 688 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 3ijeB1 PRO 688 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3ijeB1 PRO 688 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 3ijeB1 PRO 688 HD3 -0.02 0.23 0.17 -0.04 3.65 3.99 3ijeB1 LYS 689 H -0.00 0.14 0.09 -0.55 8.42 8.08 3ijeB1 LYS 689 HA -0.00 0.18 0.90 -0.75 4.32 4.64 3ijeB1 LYS 689 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.91 3ijeB1 LYS 689 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 3ijeB1 LYS 689 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 3ijeB1 LYS 689 HG3 -0.00 0.18 -0.36 -0.04 1.46 1.23 3ijeB1 LYS 689 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 3ijeB1 LYS 689 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3ijeB1 LYS 689 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3ijeB1 LYS 689 HE3 -0.00 0.18 0.00 -0.04 2.99 3.13 3ijeB1 GLY 690 H -0.00 0.17 0.03 -0.55 8.43 8.09 3ijeB1 GLY 690 HA2 -0.00 0.10 0.58 -0.51 4.01 4.17 3ijeB1 GLY 690 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 3ijeB1 PRO 691 HA -0.00 -0.04 0.37 -0.51 4.44 4.26 3ijeB1 PRO 691 HB2 0.00 0.04 0.15 -0.04 2.28 2.43 3ijeB1 PRO 691 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 3ijeB1 PRO 691 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3ijeB1 PRO 691 HG3 -0.00 0.04 0.11 -0.04 2.03 2.15 3ijeB1 PRO 691 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 3ijeB1 PRO 691 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 3ijeB1 ASP 692 H 0.00 0.14 0.10 -0.55 8.40 8.09 3ijeB1 ASP 692 HA 0.00 0.06 0.76 -0.75 4.63 4.71 3ijeB1 ASP 692 HB2 0.00 0.27 -0.03 -0.04 2.71 2.91 3ijeB1 ASP 692 HB3 0.00 -0.03 0.18 -0.04 2.70 2.81 3ijeB1 ILE 693 H 0.00 0.18 -0.12 -0.55 8.25 7.76 3ijeB1 ILE 693 HA 0.00 0.16 0.65 -0.75 4.18 4.24 3ijeB1 ILE 693 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 3ijeB1 ILE 693 HG12 0.00 0.03 -0.00 -0.04 1.49 1.47 3ijeB1 ILE 693 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 3ijeB1 ILE 693 HG23 0.00 0.01 0.09 -0.04 0.93 0.99 3ijeB1 ILE 693 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 3ijeB1 LEU 694 H 0.00 0.45 -0.03 -0.55 8.37 8.25 3ijeB1 LEU 694 HA 0.00 0.05 0.26 -0.75 4.35 3.91 3ijeB1 LEU 694 HB2 0.00 -0.06 -0.19 -0.04 1.64 1.35 3ijeB1 LEU 694 HB3 0.00 0.12 0.17 -0.04 1.64 1.89 3ijeB1 LEU 694 HG 0.00 -0.00 0.10 -0.04 1.64 1.70 3ijeB1 LEU 694 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 3ijeB1 LEU 694 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 3ijeB1 VAL 695 H 0.00 -0.08 -0.94 -0.55 8.24 6.67 3ijeB1 VAL 695 HA 0.00 0.24 0.62 -0.75 4.13 4.25 3ijeB1 VAL 695 HB 0.00 -0.00 -0.08 -0.04 2.12 2.00 3ijeB1 VAL 695 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 3ijeB1 VAL 695 HG23 0.00 0.07 -0.20 -0.04 0.95 0.78