============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 14 1.000 15.722 31.208 34.044 -99.200 -91.000 PHE 19 1.000 16.913 30.239 22.271 -99.200 -91.000 PHE 33 1.000 20.117 29.185 28.059 -99.200 -91.000 HIS 62 0.900 8.395 32.195 34.493 -99.200 -91.000 PHE 63 1.000 11.791 28.644 41.115 -99.200 -91.000 PHE 71 1.000 11.445 15.658 47.193 -99.200 -91.000 PHE 73 1.000 15.486 23.794 41.135 -99.200 -91.000 PHE 86 1.000 24.766 5.057 30.344 -99.200 -91.000 TYR 87 0.840 23.732 9.799 28.759 -99.200 -91.000 TYR 96 0.840 32.813 28.419 44.613 -99.200 -91.000 PHE 107 1.000 21.164 30.035 52.810 -99.200 -91.000 TYR 115 0.840 19.299 24.185 46.662 -99.200 -91.000 PHE 124 1.000 35.030 34.775 46.512 -99.200 -91.000 HIS 146 0.900 35.673 17.816 28.793 -99.200 -91.000 PHE 147 1.000 33.623 24.051 31.116 -99.200 -91.000 TYR 169 0.840 32.332 17.004 30.712 -99.200 -91.000 PHE 170 1.000 25.567 14.792 26.662 -99.200 -91.000 TRP 174 1.040 24.494 10.664 18.260 -99.200 -91.000 TRP6 174 1.020 22.888 12.306 18.818 -99.200 -91.000 PHE 178 1.000 24.416 10.468 13.168 -99.200 -91.000 PHE 188 1.000 24.521 24.939 9.212 -99.200 -91.000 PHE 207 1.000 17.131 8.810 14.416 -99.200 -91.000 PHE 224 1.000 22.406 12.984 23.263 -99.200 -91.000 HIS 228 0.900 19.421 6.581 31.410 -99.200 -91.000 PHE 232 1.000 12.574 16.012 22.496 -99.200 -91.000 TRP 261 1.040 6.132 24.778 18.535 -99.200 -91.000 TRP6 261 1.020 7.515 26.686 18.366 -99.200 -91.000 PHE 279 1.000 26.480 20.861 17.468 -99.200 -91.000 HIS 298 0.900 14.907 45.802 43.892 -99.200 -91.000 PHE 300 1.000 22.171 40.095 38.845 -99.200 -91.000 PHE 307 1.000 20.998 38.065 48.363 -99.200 -91.000 HIS 323 0.900 25.160 28.760 32.613 -99.200 -91.000 HIS 347 0.900 6.270 10.275 5.560 -99.200 -91.000 HIS 355 0.900 17.557 24.492 6.912 -99.200 -91.000 PHE 357 1.000 20.746 22.319 14.348 -99.200 -91.000 TYR 359 0.840 21.573 22.667 20.093 -99.200 -91.000 HIS 363 0.900 16.474 13.819 33.882 -99.200 -91.000 PHE 371 1.000 24.092 20.365 28.518 -99.200 -91.000 PHE 372 1.000 16.004 26.596 24.708 -99.200 -91.000 PHE 375 1.000 25.668 24.315 14.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqjA1 GLN -2 HA 0.04 0.08 0.14 -0.75 4.36 3.86 1xqjA1 GLY -1 H 0.03 0.20 0.09 -0.55 8.43 8.21 1xqjA1 GLY -1 HA2 0.01 0.15 0.47 -0.51 4.01 4.14 1xqjA1 GLY -1 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1xqjA1 SER 0 H 0.03 0.17 0.11 -0.55 8.46 8.22 1xqjA1 SER 0 HA 0.02 0.10 0.64 -0.75 4.49 4.50 1xqjA1 MET 1 H 0.04 0.11 -0.43 -0.55 8.47 7.65 1xqjA1 MET 1 HA -0.02 0.05 0.43 -0.75 4.52 4.23 1xqjA1 MET 1 HB2 0.11 -0.00 0.06 -0.04 2.15 2.27 1xqjA1 MET 1 HB3 0.03 0.09 0.08 -0.04 2.03 2.20 1xqjA1 MET 1 HG2 -0.09 -0.07 0.07 -0.04 2.63 2.50 1xqjA1 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 1xqjA1 MET 1 HE3 -0.13 -0.03 0.09 -0.04 2.10 1.99 1xqjA1 ASP 2 H 0.00 -0.10 -1.23 -0.55 8.40 6.53 1xqjA1 ASP 2 HA -0.02 0.11 0.60 -0.75 4.63 4.57 1xqjA1 ASP 2 HB2 -0.00 0.28 -0.18 -0.04 2.71 2.76 1xqjA1 ASP 2 HB3 0.00 0.16 0.01 -0.04 2.70 2.83 1xqjA1 ALA 3 H 0.01 0.11 0.13 -0.55 8.40 8.10 1xqjA1 ALA 3 HA 0.02 0.10 0.54 -0.75 4.34 4.24 1xqjA1 ALA 3 HB3 0.03 0.04 0.23 -0.04 1.41 1.67 1xqjA1 LEU 4 H 0.00 0.12 -0.22 -0.55 8.37 7.72 1xqjA1 LEU 4 HA 0.11 0.13 0.48 -0.75 4.35 4.32 1xqjA1 LEU 4 HB2 -0.04 0.08 0.06 -0.04 1.64 1.70 1xqjA1 LEU 4 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 1xqjA1 LEU 4 HG -0.26 -0.00 -0.30 -0.04 1.64 1.04 1xqjA1 LEU 4 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1xqjA1 LEU 4 HD23 -0.57 0.01 -0.07 -0.04 0.89 0.21 1xqjA1 GLN 5 H -0.02 0.16 -0.25 -0.55 8.47 7.82 1xqjA1 GLN 5 HA 0.01 -0.03 0.28 -0.75 4.36 3.86 1xqjA1 GLN 5 HB2 0.00 -0.00 -0.09 -0.04 2.15 2.02 1xqjA1 GLN 5 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1xqjA1 GLN 5 HG2 -0.01 0.11 0.08 -0.04 2.40 2.53 1xqjA1 GLN 5 HG3 -0.00 0.06 0.07 -0.04 2.39 2.47 1xqjA1 GLN 5 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.79 1xqjA1 GLN 5 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1xqjA1 LEU 6 H 0.01 0.31 -0.45 -0.55 8.37 7.70 1xqjA1 LEU 6 HA -0.01 0.05 0.31 -0.75 4.35 3.95 1xqjA1 LEU 6 HB2 0.01 0.19 0.09 -0.04 1.64 1.89 1xqjA1 LEU 6 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1xqjA1 LEU 6 HG -0.00 0.20 0.10 -0.04 1.64 1.89 1xqjA1 LEU 6 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1xqjA1 LEU 6 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1xqjA1 ALA 7 H 0.07 0.34 -0.20 -0.55 8.40 8.06 1xqjA1 ALA 7 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1xqjA1 ALA 7 HB3 0.17 0.07 0.13 -0.04 1.41 1.74 1xqjA1 ASN 8 H 0.14 0.74 -0.10 -0.55 8.53 8.76 1xqjA1 ASN 8 HA 0.29 0.03 0.40 -0.75 4.76 4.73 1xqjA1 ASN 8 HB2 0.11 0.10 0.14 -0.04 2.88 3.19 1xqjA1 ASN 8 HB3 0.20 -0.09 -0.08 -0.04 2.79 2.78 1xqjA1 ASN 8 HD21 0.00 -0.03 -0.13 -0.04 7.03 6.84 1xqjA1 ASN 8 HD22 0.08 -0.04 -0.10 -0.04 7.74 7.65 1xqjA1 SER 9 H 0.08 0.90 -0.01 -0.55 8.46 8.89 1xqjA1 SER 9 HA 0.09 -0.08 0.37 -0.75 4.49 4.12 1xqjA1 SER 9 HB2 -0.00 0.11 0.07 -0.04 3.95 4.09 1xqjA1 SER 9 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.83 1xqjA1 ALA 10 H 0.05 0.47 -0.57 -0.55 8.40 7.81 1xqjA1 ALA 10 HA -0.06 -0.10 0.52 -0.75 4.34 3.95 1xqjA1 ALA 10 HB3 -0.31 0.06 0.12 -0.04 1.41 1.25 1xqjA1 PHE 11 H 0.36 0.69 0.07 -0.55 8.34 8.91 1xqjA1 PHE 11 HA 0.23 0.04 0.46 -0.75 4.62 4.60 1xqjA1 PHE 11 HB2 0.13 0.10 0.16 -0.04 3.15 3.50 1xqjA1 PHE 11 HB3 0.14 0.10 0.25 -0.04 3.06 3.50 1xqjA1 PHE 11 HD2 0.08 0.09 0.01 -0.04 7.28 7.42 1xqjA1 PHE 11 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.28 1xqjA1 PHE 11 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 1xqjA1 ALA 12 H 0.20 0.93 -0.02 -0.55 8.40 8.95 1xqjA1 ALA 12 HA -0.09 -0.08 0.26 -0.75 4.34 3.67 1xqjA1 ALA 12 HB3 0.20 0.02 -0.02 -0.04 1.41 1.57 1xqjA1 VAL 13 H 0.10 0.38 -0.69 -0.55 8.24 7.48 1xqjA1 VAL 13 HA 0.16 0.04 0.48 -0.75 4.13 4.05 1xqjA1 VAL 13 HB 0.06 0.10 0.14 -0.04 2.12 2.38 1xqjA1 VAL 13 HG13 0.08 -0.05 -0.29 -0.04 0.97 0.67 1xqjA1 VAL 13 HG23 0.11 0.10 -0.08 -0.04 0.95 1.05 1xqjA1 ASP 14 H 0.05 0.44 0.10 -0.55 8.40 8.44 1xqjA1 ASP 14 HA 0.02 -0.00 0.34 -0.75 4.63 4.24 1xqjA1 ASP 14 HB2 0.09 0.07 0.13 -0.04 2.71 2.96 1xqjA1 ASP 14 HB3 0.06 -0.02 0.07 -0.04 2.70 2.77 1xqjA1 LEU 15 H -0.23 0.62 -0.26 -0.55 8.37 7.95 1xqjA1 LEU 15 HA -0.20 0.02 0.39 -0.75 4.35 3.81 1xqjA1 LEU 15 HB2 -0.53 0.01 -0.04 -0.04 1.64 1.03 1xqjA1 LEU 15 HB3 -0.46 0.09 -0.07 -0.04 1.64 1.15 1xqjA1 LEU 15 HG -0.86 0.01 -0.29 -0.04 1.64 0.46 1xqjA1 LEU 15 HD13 -0.23 -0.02 -0.04 -0.04 0.93 0.60 1xqjA1 LEU 15 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1xqjA1 PHE 16 H -0.02 0.42 -0.35 -0.55 8.34 7.84 1xqjA1 PHE 16 HA -0.36 -0.05 0.31 -0.75 4.62 3.76 1xqjA1 PHE 16 HB2 -0.78 0.07 0.14 -0.04 3.15 2.54 1xqjA1 PHE 16 HB3 -0.34 0.27 0.25 -0.04 3.06 3.19 1xqjA1 PHE 16 HD2 -0.17 0.01 -0.15 -0.04 7.28 6.93 1xqjA1 PHE 16 HE2 0.02 -0.05 -0.20 -0.04 7.38 7.11 1xqjA1 PHE 16 HZ 0.05 -0.00 -0.15 -0.04 7.32 7.18 1xqjA1 LYS 17 H -0.03 0.49 -0.14 -0.55 8.42 8.18 1xqjA1 LYS 17 HA -0.35 0.01 0.30 -0.75 4.32 3.52 1xqjA1 LYS 17 HB2 -0.06 0.08 0.02 -0.04 1.87 1.87 1xqjA1 LYS 17 HB3 -0.05 -0.00 0.03 -0.04 1.79 1.73 1xqjA1 LYS 17 HG2 0.18 -0.07 -0.02 -0.04 1.46 1.51 1xqjA1 LYS 17 HG3 0.06 0.13 -0.07 -0.04 1.46 1.53 1xqjA1 LYS 17 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.63 1xqjA1 LYS 17 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 1xqjA1 LYS 17 HE2 0.04 -0.11 0.05 -0.04 2.99 2.92 1xqjA1 LYS 17 HE3 0.13 -0.07 0.07 -0.04 2.99 3.08 1xqjA1 GLN 18 H -0.19 0.40 -0.35 -0.55 8.47 7.79 1xqjA1 GLN 18 HA -0.13 0.03 0.41 -0.75 4.36 3.91 1xqjA1 GLN 18 HB2 -0.15 0.16 0.17 -0.04 2.15 2.28 1xqjA1 GLN 18 HB3 -0.19 -0.05 0.01 -0.04 2.02 1.76 1xqjA1 GLN 18 HG2 -0.08 0.07 0.07 -0.04 2.40 2.42 1xqjA1 GLN 18 HG3 -0.10 -0.09 0.06 -0.04 2.39 2.22 1xqjA1 GLN 18 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.82 1xqjA1 GLN 18 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.55 1xqjA1 LEU 19 H -0.35 0.58 -0.13 -0.55 8.37 7.92 1xqjA1 LEU 19 HA -0.21 -0.02 0.49 -0.75 4.35 3.85 1xqjA1 LEU 19 HB2 -0.43 0.18 0.06 -0.04 1.64 1.41 1xqjA1 LEU 19 HB3 -0.25 -0.06 0.04 -0.04 1.64 1.34 1xqjA1 LEU 19 HG -0.39 0.04 0.02 -0.04 1.64 1.28 1xqjA1 LEU 19 HD13 -0.87 -0.01 -0.14 -0.04 0.93 -0.14 1xqjA1 LEU 19 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.55 1xqjA1 SER 20 H -0.43 0.36 -0.42 -0.55 8.46 7.43 1xqjA1 SER 20 HA -0.29 0.10 0.37 -0.75 4.49 3.91 1xqjA1 SER 20 HB2 -0.86 -0.04 -0.05 -0.04 3.95 2.95 1xqjA1 SER 20 HB3 -0.43 0.13 0.09 -0.04 3.93 3.67 1xqjA1 GLU 21 H -0.18 0.35 -0.33 -0.55 8.60 7.90 1xqjA1 GLU 21 HA -0.09 0.07 0.57 -0.75 4.29 4.09 1xqjA1 GLU 21 HB2 -0.10 0.10 0.09 -0.04 2.09 2.15 1xqjA1 GLU 21 HB3 -0.07 -0.08 0.06 -0.04 1.99 1.86 1xqjA1 GLU 21 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.14 1xqjA1 GLU 21 HG3 -0.12 0.41 0.09 -0.04 2.34 2.68 1xqjA1 LYS 22 H -0.13 0.20 -0.26 -0.55 8.42 7.67 1xqjA1 LYS 22 HA -0.07 0.05 0.55 -0.75 4.32 4.10 1xqjA1 LYS 22 HB2 -0.10 0.12 0.11 -0.04 1.87 1.96 1xqjA1 LYS 22 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.67 1xqjA1 LYS 22 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.33 1xqjA1 LYS 22 HG3 -0.10 0.16 0.07 -0.04 1.46 1.55 1xqjA1 LYS 22 HD2 -0.11 0.00 0.01 -0.04 1.69 1.54 1xqjA1 LYS 22 HD3 -0.08 -0.03 0.03 -0.04 1.68 1.55 1xqjA1 LYS 22 HE2 -0.09 -0.13 -0.01 -0.04 2.99 2.72 1xqjA1 LYS 22 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.86 1xqjA1 GLU 23 H -0.10 0.30 -0.36 -0.55 8.60 7.89 1xqjA1 GLU 23 HA -0.05 0.11 0.78 -0.75 4.29 4.37 1xqjA1 GLU 23 HB2 -0.08 0.15 0.09 -0.04 2.09 2.21 1xqjA1 GLU 23 HB3 -0.05 -0.14 0.12 -0.04 1.99 1.88 1xqjA1 GLU 23 HG2 -0.06 -0.08 -0.27 -0.04 2.34 1.90 1xqjA1 GLU 23 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1xqjA1 PRO 24 HA -0.06 0.25 0.46 -0.51 4.44 4.58 1xqjA1 PRO 24 HB2 -0.03 -0.09 0.01 -0.04 2.28 2.14 1xqjA1 PRO 24 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1xqjA1 PRO 24 HG2 -0.03 -0.09 -0.01 -0.04 2.03 1.86 1xqjA1 PRO 24 HG3 -0.03 0.04 0.01 -0.04 2.03 2.00 1xqjA1 PRO 24 HD2 -0.05 0.16 -0.23 -0.04 3.68 3.52 1xqjA1 PRO 24 HD3 -0.06 0.44 -0.54 -0.04 3.65 3.45 1xqjA1 LEU 25 H -0.04 0.07 -0.39 -0.55 8.37 7.47 1xqjA1 LEU 25 HA -0.02 0.18 0.91 -0.75 4.35 4.67 1xqjA1 LEU 25 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 1xqjA1 LEU 25 HB3 -0.02 0.03 0.16 -0.04 1.64 1.78 1xqjA1 LEU 25 HG -0.02 -0.06 -0.23 -0.04 1.64 1.29 1xqjA1 LEU 25 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1xqjA1 LEU 25 HD23 -0.00 0.05 0.04 -0.04 0.89 0.94 1xqjA1 GLY 26 H -0.05 0.61 -0.22 -0.55 8.43 8.23 1xqjA1 GLY 26 HA2 -0.07 0.16 0.89 -0.51 4.01 4.47 1xqjA1 GLY 26 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.74 1xqjA1 ASN 27 H -0.09 0.08 0.17 -0.55 8.53 8.15 1xqjA1 ASN 27 HA -0.07 0.02 0.52 -0.75 4.76 4.47 1xqjA1 ASN 27 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 1xqjA1 ASN 27 HB3 0.00 0.14 0.22 -0.04 2.79 3.11 1xqjA1 ASN 27 HD21 -0.61 0.40 0.24 -0.04 7.03 7.02 1xqjA1 ASN 27 HD22 -0.13 -0.06 0.11 -0.04 7.74 7.61 1xqjA1 VAL 28 H 0.09 0.56 0.41 -0.55 8.24 8.75 1xqjA1 VAL 28 HA 0.07 0.15 0.75 -0.75 4.13 4.34 1xqjA1 VAL 28 HB 0.18 -0.17 0.10 -0.04 2.12 2.18 1xqjA1 VAL 28 HG13 0.11 0.01 -0.13 -0.04 0.97 0.91 1xqjA1 VAL 28 HG23 -0.12 0.05 -0.28 -0.04 0.95 0.56 1xqjA1 LEU 29 H 0.23 0.22 0.06 -0.55 8.37 8.33 1xqjA1 LEU 29 HA 0.34 0.23 0.66 -0.75 4.35 4.83 1xqjA1 LEU 29 HB2 0.31 0.13 -0.16 -0.04 1.64 1.88 1xqjA1 LEU 29 HB3 0.26 -0.03 -0.09 -0.04 1.64 1.73 1xqjA1 LEU 29 HG 0.34 -0.03 -0.38 -0.04 1.64 1.53 1xqjA1 LEU 29 HD13 0.40 0.03 -0.12 -0.04 0.93 1.20 1xqjA1 LEU 29 HD23 0.23 0.00 -0.21 -0.04 0.89 0.87 1xqjA1 PHE 30 H 0.30 0.66 0.34 -0.55 8.34 9.09 1xqjA1 PHE 30 HA 0.37 0.14 0.53 -0.75 4.62 4.91 1xqjA1 PHE 30 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.03 1xqjA1 PHE 30 HB3 0.07 0.09 -0.26 -0.04 3.06 2.92 1xqjA1 PHE 30 HD2 0.01 -0.04 -0.25 -0.04 7.28 6.95 1xqjA1 PHE 30 HE2 -0.09 -0.02 -0.13 -0.04 7.38 7.09 1xqjA1 PHE 30 HZ -0.22 0.29 -0.01 -0.04 7.32 7.34 1xqjA1 SER 31 H 0.86 0.20 0.01 -0.55 8.46 8.99 1xqjA1 SER 31 HA -0.07 0.30 0.86 -0.75 4.49 4.83 1xqjA1 SER 31 HB2 -0.19 0.19 0.12 -0.04 3.95 4.03 1xqjA1 SER 31 HB3 0.18 -0.00 0.12 -0.04 3.93 4.19 1xqjA1 PRO 32 HA 0.32 0.03 0.26 -0.51 4.44 4.55 1xqjA1 PRO 32 HB2 0.10 0.08 -0.06 -0.04 2.28 2.36 1xqjA1 PRO 32 HB3 0.12 0.02 0.02 -0.04 2.02 2.14 1xqjA1 PRO 32 HG2 -0.03 0.06 -0.08 -0.04 2.03 1.93 1xqjA1 PRO 32 HG3 -0.90 0.08 -0.05 -0.04 2.03 1.12 1xqjA1 PRO 32 HD2 -0.13 0.15 -0.22 -0.04 3.68 3.43 1xqjA1 PRO 32 HD3 -0.54 0.43 -0.02 -0.04 3.65 3.48 1xqjA1 ILE 33 H 0.05 0.31 -0.31 -0.55 8.25 7.74 1xqjA1 ILE 33 HA 0.23 0.03 0.37 -0.75 4.18 4.05 1xqjA1 ILE 33 HB 0.03 0.23 0.00 -0.04 1.89 2.12 1xqjA1 ILE 33 HG12 0.02 0.02 -0.14 -0.04 1.49 1.36 1xqjA1 ILE 33 HG13 0.14 -0.01 -0.25 -0.04 1.21 1.04 1xqjA1 ILE 33 HG23 -0.09 0.02 -0.02 -0.04 0.93 0.80 1xqjA1 ILE 33 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.94 1xqjA1 ALA 34 H 0.10 0.29 -0.15 -0.55 8.40 8.09 1xqjA1 ALA 34 HA 0.09 0.05 0.34 -0.75 4.34 4.07 1xqjA1 ALA 34 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 1xqjA1 LEU 35 H 0.29 0.31 -0.48 -0.55 8.37 7.95 1xqjA1 LEU 35 HA 0.20 0.06 0.44 -0.75 4.35 4.30 1xqjA1 LEU 35 HB2 0.31 0.03 -0.03 -0.04 1.64 1.90 1xqjA1 LEU 35 HB3 0.49 0.12 -0.03 -0.04 1.64 2.18 1xqjA1 LEU 35 HG 0.22 -0.05 -0.11 -0.04 1.64 1.66 1xqjA1 LEU 35 HD13 0.17 -0.00 -0.09 -0.04 0.93 0.97 1xqjA1 LEU 35 HD23 0.26 -0.00 -0.12 -0.04 0.89 0.99 1xqjA1 SER 36 H 0.31 0.56 -0.04 -0.55 8.46 8.75 1xqjA1 SER 36 HA 0.01 0.03 0.36 -0.75 4.49 4.13 1xqjA1 SER 36 HB2 0.45 0.06 0.12 -0.04 3.95 4.54 1xqjA1 SER 36 HB3 0.52 -0.03 -0.04 -0.04 3.93 4.34 1xqjA1 THR 37 H 0.10 0.60 -0.19 -0.55 8.28 8.24 1xqjA1 THR 37 HA -1.12 0.00 0.27 -0.75 4.39 2.79 1xqjA1 THR 37 HB 0.00 0.08 0.03 -0.04 4.32 4.40 1xqjA1 THR 37 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1xqjA1 SER 38 H -0.03 0.44 -0.31 -0.55 8.46 8.02 1xqjA1 SER 38 HA -0.14 0.06 0.35 -0.75 4.49 4.00 1xqjA1 SER 38 HB2 0.03 0.10 0.09 -0.04 3.95 4.12 1xqjA1 SER 38 HB3 -0.02 -0.08 -0.10 -0.04 3.93 3.69 1xqjA1 LEU 39 H -0.04 0.63 -0.16 -0.55 8.37 8.26 1xqjA1 LEU 39 HA -0.04 -0.02 0.43 -0.75 4.35 3.97 1xqjA1 LEU 39 HB2 -0.08 0.22 0.07 -0.04 1.64 1.81 1xqjA1 LEU 39 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.41 1xqjA1 LEU 39 HG -0.05 -0.08 -0.03 -0.04 1.64 1.43 1xqjA1 LEU 39 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 1xqjA1 LEU 39 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 1xqjA1 SER 40 H -0.19 0.34 -0.64 -0.55 8.46 7.43 1xqjA1 SER 40 HA 0.01 -0.01 0.37 -0.75 4.49 4.10 1xqjA1 SER 40 HB2 -0.59 0.07 -0.02 -0.04 3.95 3.37 1xqjA1 SER 40 HB3 -0.53 0.27 0.15 -0.04 3.93 3.78 1xqjA1 LEU 41 H -0.45 0.58 -0.07 -0.55 8.37 7.88 1xqjA1 LEU 41 HA -0.64 0.01 0.29 -0.75 4.35 3.26 1xqjA1 LEU 41 HB2 -1.58 -0.00 0.04 -0.04 1.64 0.05 1xqjA1 LEU 41 HB3 -0.47 0.13 0.12 -0.04 1.64 1.39 1xqjA1 LEU 41 HG -0.12 -0.04 -0.36 -0.04 1.64 1.08 1xqjA1 LEU 41 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 1xqjA1 LEU 41 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.51 1xqjA1 ALA 42 H -0.11 0.37 -0.45 -0.55 8.40 7.67 1xqjA1 ALA 42 HA 0.08 0.01 0.34 -0.75 4.34 4.02 1xqjA1 ALA 42 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1xqjA1 GLN 43 H 0.01 0.62 -0.12 -0.55 8.47 8.43 1xqjA1 GLN 43 HA -0.01 -0.12 0.22 -0.75 4.36 3.69 1xqjA1 GLN 43 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 1xqjA1 GLN 43 HB3 0.05 0.19 0.05 -0.04 2.02 2.26 1xqjA1 GLN 43 HG2 0.04 0.05 -0.03 -0.04 2.40 2.41 1xqjA1 GLN 43 HG3 0.02 -0.09 0.10 -0.04 2.39 2.39 1xqjA1 GLN 43 HE21 0.24 -0.08 -0.05 -0.04 6.97 7.04 1xqjA1 GLN 43 HE22 0.08 0.11 0.08 -0.04 7.69 7.92 1xqjA1 VAL 44 H 0.09 0.29 -0.92 -0.55 8.24 7.15 1xqjA1 VAL 44 HA 0.12 -0.02 0.43 -0.75 4.13 3.90 1xqjA1 VAL 44 HB 0.37 0.15 0.08 -0.04 2.12 2.67 1xqjA1 VAL 44 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.97 1xqjA1 VAL 44 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 1xqjA1 GLY 45 H 0.27 0.43 0.02 -0.55 8.43 8.60 1xqjA1 GLY 45 HA2 -0.12 0.17 0.23 -0.51 4.01 3.79 1xqjA1 GLY 45 HA3 -0.43 -0.06 0.16 -0.51 4.01 3.17 1xqjA1 ALA 46 H 0.03 0.39 -0.21 -0.55 8.40 8.07 1xqjA1 ALA 46 HA -0.27 -0.08 0.55 -0.75 4.34 3.79 1xqjA1 ALA 46 HB3 -0.53 -0.03 -0.15 -0.04 1.41 0.66 1xqjA1 LYS 47 H -0.21 0.79 0.46 -0.55 8.42 8.90 1xqjA1 LYS 47 HA -0.06 0.30 0.84 -0.75 4.32 4.65 1xqjA1 LYS 47 HB2 -0.06 -0.20 0.07 -0.04 1.87 1.65 1xqjA1 LYS 47 HB3 -0.04 -0.05 0.13 -0.04 1.79 1.79 1xqjA1 LYS 47 HG2 -0.02 0.13 0.08 -0.04 1.46 1.61 1xqjA1 LYS 47 HG3 -0.02 0.09 -0.20 -0.04 1.46 1.29 1xqjA1 LYS 47 HD2 -0.01 -0.09 -0.00 -0.04 1.69 1.54 1xqjA1 LYS 47 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1xqjA1 LYS 47 HE2 0.01 0.05 0.02 -0.04 2.99 3.04 1xqjA1 LYS 47 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1xqjA1 GLY 48 H -0.04 0.23 0.16 -0.55 8.43 8.23 1xqjA1 GLY 48 HA2 -0.03 0.12 0.39 -0.51 4.01 3.98 1xqjA1 GLY 48 HA3 -0.05 0.03 0.51 -0.51 4.01 3.99 1xqjA1 ASP 49 H -0.05 0.20 0.33 -0.55 8.40 8.34 1xqjA1 ASP 49 HA 0.01 0.18 0.70 -0.75 4.63 4.76 1xqjA1 ASP 49 HB2 0.03 0.04 0.21 -0.04 2.71 2.95 1xqjA1 ASP 49 HB3 0.26 0.00 0.03 -0.04 2.70 2.95 1xqjA1 THR 50 H -0.09 0.25 0.19 -0.55 8.28 8.09 1xqjA1 THR 50 HA -0.08 -0.02 0.42 -0.75 4.39 3.94 1xqjA1 THR 50 HB -0.37 0.27 0.11 -0.04 4.32 4.30 1xqjA1 THR 50 HG23 -0.56 0.00 -0.10 -0.04 1.22 0.53 1xqjA1 ALA 51 H -0.10 0.17 -0.83 -0.55 8.40 7.08 1xqjA1 ALA 51 HA -0.07 0.15 0.34 -0.75 4.34 4.00 1xqjA1 ALA 51 HB3 -0.05 0.08 -0.25 -0.04 1.41 1.15 1xqjA1 ASN 52 H -0.03 0.18 -0.42 -0.55 8.53 7.71 1xqjA1 ASN 52 HA -0.00 0.15 0.76 -0.75 4.76 4.92 1xqjA1 ASN 52 HB2 -0.01 0.04 0.17 -0.04 2.88 3.05 1xqjA1 ASN 52 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1xqjA1 ASN 52 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1xqjA1 ASN 52 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1xqjA1 GLU 53 H -0.05 0.42 -0.14 -0.55 8.60 8.29 1xqjA1 GLU 53 HA -0.06 0.12 0.51 -0.75 4.29 4.10 1xqjA1 GLU 53 HB2 -0.06 0.19 0.17 -0.04 2.09 2.35 1xqjA1 GLU 53 HB3 -0.09 -0.02 0.04 -0.04 1.99 1.88 1xqjA1 GLU 53 HG2 -0.10 0.01 -0.15 -0.04 2.34 2.06 1xqjA1 GLU 53 HG3 -0.11 0.07 0.10 -0.04 2.34 2.36 1xqjA1 ILE 54 H -0.06 0.28 -0.28 -0.55 8.25 7.64 1xqjA1 ILE 54 HA -0.12 0.07 0.40 -0.75 4.18 3.77 1xqjA1 ILE 54 HB -0.00 0.10 0.02 -0.04 1.89 1.97 1xqjA1 ILE 54 HG12 -0.10 -0.07 -0.03 -0.04 1.49 1.25 1xqjA1 ILE 54 HG13 -0.10 0.18 0.10 -0.04 1.21 1.35 1xqjA1 ILE 54 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.77 1xqjA1 ILE 54 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 1xqjA1 GLY 55 H 0.01 0.30 -0.29 -0.55 8.43 7.90 1xqjA1 GLY 55 HA2 0.18 0.01 0.22 -0.51 4.01 3.91 1xqjA1 GLY 55 HA3 0.07 0.13 0.22 -0.51 4.01 3.91 1xqjA1 GLN 56 H -0.08 0.20 -0.89 -0.55 8.47 7.16 1xqjA1 GLN 56 HA -0.09 0.05 0.73 -0.75 4.36 4.30 1xqjA1 GLN 56 HB2 -0.08 0.10 0.15 -0.04 2.15 2.28 1xqjA1 GLN 56 HB3 -0.08 0.04 0.01 -0.04 2.02 1.94 1xqjA1 GLN 56 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.33 1xqjA1 GLN 56 HG3 -0.02 -0.07 -0.10 -0.04 2.39 2.17 1xqjA1 GLN 56 HE21 -0.01 -0.08 -0.02 -0.04 6.97 6.82 1xqjA1 GLN 56 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1xqjA1 VAL 57 H -0.17 0.47 0.09 -0.55 8.24 8.09 1xqjA1 VAL 57 HA -0.25 0.10 0.33 -0.75 4.13 3.56 1xqjA1 VAL 57 HB -0.18 -0.04 0.04 -0.04 2.12 1.91 1xqjA1 VAL 57 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1xqjA1 VAL 57 HG23 -0.08 0.09 -0.07 -0.04 0.95 0.85 1xqjA1 LEU 58 H -0.42 0.49 -0.52 -0.55 8.37 7.38 1xqjA1 LEU 58 HA -0.60 0.13 0.73 -0.75 4.35 3.85 1xqjA1 LEU 58 HB2 -0.94 0.07 -0.14 -0.04 1.64 0.58 1xqjA1 LEU 58 HB3 -1.20 -0.05 -0.02 -0.04 1.64 0.32 1xqjA1 LEU 58 HG -0.40 -0.03 -0.13 -0.04 1.64 1.04 1xqjA1 LEU 58 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1xqjA1 LEU 58 HD23 -1.17 0.02 -0.18 -0.04 0.89 -0.48 1xqjA1 HIS 59 H -0.51 0.47 -0.41 -0.55 8.41 7.42 1xqjA1 HIS 59 HA -0.08 0.04 0.44 -0.75 4.63 4.28 1xqjA1 HIS 59 HB2 -0.07 0.17 0.12 -0.04 3.26 3.43 1xqjA1 HIS 59 HB3 -0.02 -0.11 0.22 -0.04 3.20 3.26 1xqjA1 HIS 59 HD2 0.10 0.00 -0.17 -0.04 6.97 6.86 1xqjA1 HIS 59 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1xqjA1 PHE 60 H -0.16 0.43 -0.01 -0.55 8.34 8.05 1xqjA1 PHE 60 HA 0.08 0.12 0.59 -0.75 4.62 4.66 1xqjA1 PHE 60 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1xqjA1 PHE 60 HB3 0.06 -0.03 0.12 -0.04 3.06 3.17 1xqjA1 PHE 60 HD2 0.06 -0.01 -0.17 -0.04 7.28 7.12 1xqjA1 PHE 60 HE2 0.11 -0.01 -0.16 -0.04 7.38 7.27 1xqjA1 PHE 60 HZ 0.24 0.00 -0.14 -0.04 7.32 7.38 1xqjA1 GLU 61 H 0.09 0.18 -0.36 -0.55 8.60 7.96 1xqjA1 GLU 61 HA 0.08 -0.00 0.27 -0.75 4.29 3.88 1xqjA1 GLU 61 HB2 0.06 0.00 -0.09 -0.04 2.09 2.02 1xqjA1 GLU 61 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 1xqjA1 GLU 61 HG2 0.09 -0.02 -0.10 -0.04 2.34 2.28 1xqjA1 GLU 61 HG3 0.09 -0.02 -0.10 -0.04 2.34 2.27 1xqjA1 ASN 62 H 0.11 0.14 -0.58 -0.55 8.53 7.65 1xqjA1 ASN 62 HA 0.06 0.15 0.65 -0.75 4.76 4.87 1xqjA1 ASN 62 HB2 0.04 -0.05 0.12 -0.04 2.88 2.95 1xqjA1 ASN 62 HB3 0.04 0.07 -0.10 -0.04 2.79 2.76 1xqjA1 ASN 62 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 1xqjA1 ASN 62 HD22 0.03 -0.01 0.01 -0.04 7.74 7.72 1xqjA1 VAL 63 H 0.10 0.52 -0.07 -0.55 8.24 8.25 1xqjA1 VAL 63 HA 0.06 0.10 0.81 -0.75 4.13 4.35 1xqjA1 VAL 63 HB 0.13 -0.02 0.13 -0.04 2.12 2.32 1xqjA1 VAL 63 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 1xqjA1 VAL 63 HG23 0.22 0.00 -0.20 -0.04 0.95 0.93 1xqjA1 LYS 64 H 0.03 0.14 0.05 -0.55 8.42 8.08 1xqjA1 LYS 64 HA 0.02 0.13 0.75 -0.75 4.32 4.47 1xqjA1 LYS 64 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1xqjA1 LYS 64 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 1xqjA1 LYS 64 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 1xqjA1 LYS 64 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1xqjA1 LYS 64 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1xqjA1 LYS 64 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 1xqjA1 LYS 64 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1xqjA1 LYS 64 HE3 0.01 -0.08 0.03 -0.04 2.99 2.91 1xqjA1 ASP 65 H 0.01 0.17 0.18 -0.55 8.40 8.21 1xqjA1 ASP 65 HA 0.02 0.05 0.37 -0.75 4.63 4.32 1xqjA1 ASP 65 HB2 0.06 0.25 0.11 -0.04 2.71 3.09 1xqjA1 ASP 65 HB3 0.08 -0.07 0.19 -0.04 2.70 2.85 1xqjA1 VAL 66 H -0.01 0.17 0.02 -0.55 8.24 7.87 1xqjA1 VAL 66 HA -0.05 0.08 0.32 -0.75 4.13 3.72 1xqjA1 VAL 66 HB -0.11 0.06 0.06 -0.04 2.12 2.09 1xqjA1 VAL 66 HG13 -0.31 -0.00 -0.15 -0.04 0.97 0.47 1xqjA1 VAL 66 HG23 -0.19 -0.00 -0.00 -0.04 0.95 0.71 1xqjA1 PRO 67 HA 0.03 0.10 0.35 -0.51 4.44 4.41 1xqjA1 PRO 67 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1xqjA1 PRO 67 HB3 -0.12 0.10 0.05 -0.04 2.02 2.02 1xqjA1 PRO 67 HG2 0.06 0.12 0.04 -0.04 2.03 2.21 1xqjA1 PRO 67 HG3 0.14 0.10 -0.03 -0.04 2.03 2.21 1xqjA1 PRO 67 HD2 0.03 0.01 0.06 -0.04 3.68 3.75 1xqjA1 PRO 67 HD3 0.02 0.10 0.12 -0.04 3.65 3.85 1xqjA1 PHE 68 H 0.14 0.12 -0.56 -0.55 8.34 7.49 1xqjA1 PHE 68 HA -0.07 0.09 0.48 -0.75 4.62 4.36 1xqjA1 PHE 68 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 1xqjA1 PHE 68 HB3 -0.05 0.17 0.11 -0.04 3.06 3.25 1xqjA1 PHE 68 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 1xqjA1 PHE 68 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 1xqjA1 PHE 68 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1xqjA1 GLY 69 H 0.03 0.46 -0.04 -0.55 8.43 8.33 1xqjA1 GLY 69 HA2 -0.23 -0.00 0.36 -0.51 4.01 3.63 1xqjA1 GLY 69 HA3 -0.22 0.05 0.32 -0.51 4.01 3.65 1xqjA1 PHE 70 H -0.02 0.49 -0.28 -0.55 8.34 7.98 1xqjA1 PHE 70 HA -0.06 -0.04 0.42 -0.75 4.62 4.18 1xqjA1 PHE 70 HB2 -0.13 0.08 0.03 -0.04 3.15 3.09 1xqjA1 PHE 70 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.97 1xqjA1 PHE 70 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 1xqjA1 PHE 70 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.13 1xqjA1 PHE 70 HZ 0.33 0.01 -0.21 -0.04 7.32 7.41 1xqjA1 GLN 71 H -0.13 0.42 -0.20 -0.55 8.47 8.02 1xqjA1 GLN 71 HA -0.14 0.20 0.50 -0.75 4.36 4.18 1xqjA1 GLN 71 HB2 -0.13 0.06 0.27 -0.04 2.15 2.32 1xqjA1 GLN 71 HB3 -0.31 0.05 0.24 -0.04 2.02 1.96 1xqjA1 GLN 71 HG2 -0.10 -0.05 -0.12 -0.04 2.40 2.09 1xqjA1 GLN 71 HG3 -0.08 0.13 0.03 -0.04 2.39 2.43 1xqjA1 GLN 71 HE21 0.12 -0.04 -0.06 -0.04 6.97 6.94 1xqjA1 GLN 71 HE22 0.04 0.01 -0.06 -0.04 7.69 7.63 1xqjA1 THR 72 H -0.38 0.57 -0.25 -0.55 8.28 7.67 1xqjA1 THR 72 HA -0.20 0.01 0.42 -0.75 4.39 3.86 1xqjA1 THR 72 HB -0.28 0.13 0.23 -0.04 4.32 4.36 1xqjA1 THR 72 HG23 -0.12 -0.02 -0.10 -0.04 1.22 0.94 1xqjA1 VAL 73 H -0.15 0.50 0.12 -0.55 8.24 8.16 1xqjA1 VAL 73 HA -0.04 -0.04 0.37 -0.75 4.13 3.66 1xqjA1 VAL 73 HB -0.02 0.06 0.11 -0.04 2.12 2.23 1xqjA1 VAL 73 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.78 1xqjA1 VAL 73 HG23 -0.12 0.08 0.07 -0.04 0.95 0.93 1xqjA1 THR 74 H -0.02 0.75 -0.34 -0.55 8.28 8.13 1xqjA1 THR 74 HA -0.02 -0.04 0.39 -0.75 4.39 3.97 1xqjA1 THR 74 HB -0.02 0.17 0.16 -0.04 4.32 4.59 1xqjA1 THR 74 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.13 1xqjA1 SER 75 H -0.06 0.64 0.12 -0.55 8.46 8.62 1xqjA1 SER 75 HA -0.03 -0.01 0.50 -0.75 4.49 4.20 1xqjA1 SER 75 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.91 1xqjA1 SER 75 HB3 -0.04 0.07 0.21 -0.04 3.93 4.13 1xqjA1 ASP 76 H -0.06 0.72 -0.18 -0.55 8.40 8.34 1xqjA1 ASP 76 HA -0.01 0.00 0.44 -0.75 4.63 4.30 1xqjA1 ASP 76 HB2 -0.06 0.19 0.18 -0.04 2.71 2.98 1xqjA1 ASP 76 HB3 -0.04 -0.07 -0.00 -0.04 2.70 2.55 1xqjA1 VAL 77 H -0.15 0.72 0.08 -0.55 8.24 8.34 1xqjA1 VAL 77 HA -0.17 -0.03 0.34 -0.75 4.13 3.52 1xqjA1 VAL 77 HB -0.10 0.12 0.08 -0.04 2.12 2.18 1xqjA1 VAL 77 HG13 -0.13 -0.02 -0.08 -0.04 0.97 0.70 1xqjA1 VAL 77 HG23 -0.28 0.10 0.07 -0.04 0.95 0.80 1xqjA1 ASN 78 H -0.05 0.46 -0.41 -0.55 8.53 7.99 1xqjA1 ASN 78 HA -0.01 0.05 0.61 -0.75 4.76 4.65 1xqjA1 ASN 78 HB2 -0.02 0.08 0.22 -0.04 2.88 3.12 1xqjA1 ASN 78 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 1xqjA1 ASN 78 HD21 0.00 -0.06 0.00 -0.04 7.03 6.94 1xqjA1 ASN 78 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.65 1xqjA1 LYS 79 H -0.03 0.64 0.02 -0.55 8.42 8.50 1xqjA1 LYS 79 HA -0.01 -0.00 0.46 -0.75 4.32 4.02 1xqjA1 LYS 79 HB2 -0.02 0.01 0.20 -0.04 1.87 2.02 1xqjA1 LYS 79 HB3 -0.03 0.18 0.27 -0.04 1.79 2.17 1xqjA1 LYS 79 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 1xqjA1 LYS 79 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 1xqjA1 LYS 79 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 1xqjA1 LYS 79 HD3 -0.09 0.00 -0.68 -0.04 1.68 0.87 1xqjA1 LYS 79 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1xqjA1 LYS 79 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1xqjA1 LEU 80 H -0.03 0.44 -0.29 -0.55 8.37 7.94 1xqjA1 LEU 80 HA -0.04 -0.03 0.42 -0.75 4.35 3.94 1xqjA1 LEU 80 HB2 -0.02 0.13 0.10 -0.04 1.64 1.82 1xqjA1 LEU 80 HB3 0.03 0.15 -0.03 -0.04 1.64 1.75 1xqjA1 LEU 80 HG 0.41 -0.04 -0.00 -0.04 1.64 1.96 1xqjA1 LEU 80 HD13 -0.24 -0.02 0.05 -0.04 0.93 0.68 1xqjA1 LEU 80 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 1xqjA1 SER 81 H 0.01 0.40 -0.61 -0.55 8.46 7.71 1xqjA1 SER 81 HA 0.03 0.06 0.53 -0.75 4.49 4.36 1xqjA1 SER 81 HB2 0.02 0.18 0.23 -0.04 3.95 4.34 1xqjA1 SER 81 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 1xqjA1 SER 82 H 0.03 0.31 -0.16 -0.55 8.46 8.10 1xqjA1 SER 82 HA 0.04 0.07 0.54 -0.75 4.49 4.38 1xqjA1 SER 82 HB2 0.04 -0.07 0.08 -0.04 3.95 3.96 1xqjA1 SER 82 HB3 0.03 -0.04 0.14 -0.04 3.93 4.02 1xqjA1 PHE 83 H 0.12 0.09 -0.21 -0.55 8.34 7.78 1xqjA1 PHE 83 HA -0.06 0.05 0.62 -0.75 4.62 4.48 1xqjA1 PHE 83 HB2 -0.16 -0.04 0.08 -0.04 3.15 2.99 1xqjA1 PHE 83 HB3 -0.27 0.00 0.19 -0.04 3.06 2.94 1xqjA1 PHE 83 HD2 -0.48 -0.00 0.01 -0.04 7.28 6.77 1xqjA1 PHE 83 HE2 -0.16 0.06 -0.05 -0.04 7.38 7.19 1xqjA1 PHE 83 HZ 0.00 -0.08 -0.13 -0.04 7.32 7.07 1xqjA1 TYR 84 H 0.05 0.46 0.17 -0.55 8.29 8.42 1xqjA1 TYR 84 HA -0.35 0.03 0.53 -0.75 4.56 4.02 1xqjA1 TYR 84 HB2 -0.04 0.21 0.10 -0.04 3.06 3.29 1xqjA1 TYR 84 HB3 0.04 -0.08 -0.04 -0.04 2.98 2.86 1xqjA1 TYR 84 HD2 -0.08 0.03 0.02 -0.04 7.15 7.08 1xqjA1 TYR 84 HE2 0.22 -0.05 -0.02 -0.04 6.85 6.96 1xqjA1 SER 85 H 0.04 0.13 0.10 -0.55 8.46 8.18 1xqjA1 SER 85 HA 0.02 0.24 0.66 -0.75 4.49 4.65 1xqjA1 SER 85 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 1xqjA1 SER 85 HB3 -0.14 0.11 0.31 -0.04 3.93 4.16 1xqjA1 LEU 86 H -0.03 0.63 -0.33 -0.55 8.37 8.09 1xqjA1 LEU 86 HA -0.63 0.14 0.87 -0.75 4.35 3.98 1xqjA1 LEU 86 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 1xqjA1 LEU 86 HB3 0.00 -0.09 -0.20 -0.04 1.64 1.31 1xqjA1 LEU 86 HG -0.10 0.03 -0.51 -0.04 1.64 1.02 1xqjA1 LEU 86 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.74 1xqjA1 LEU 86 HD23 -0.22 -0.02 -0.16 -0.04 0.89 0.45 1xqjA1 LYS 87 H -0.45 0.56 0.33 -0.55 8.42 8.30 1xqjA1 LYS 87 HA -0.01 0.15 0.73 -0.75 4.32 4.44 1xqjA1 LYS 87 HB2 0.29 -0.05 -0.10 -0.04 1.87 1.97 1xqjA1 LYS 87 HB3 0.27 -0.09 -0.03 -0.04 1.79 1.90 1xqjA1 LYS 87 HG2 0.23 0.46 0.21 -0.04 1.46 2.33 1xqjA1 LYS 87 HG3 0.11 -0.10 0.14 -0.04 1.46 1.57 1xqjA1 LYS 87 HD2 0.07 0.30 0.12 -0.04 1.69 2.13 1xqjA1 LYS 87 HD3 0.27 -0.09 -0.21 -0.04 1.68 1.61 1xqjA1 LYS 87 HE2 0.14 0.04 0.01 -0.04 2.99 3.14 1xqjA1 LYS 87 HE3 0.09 -0.07 0.05 -0.04 2.99 3.02 1xqjA1 LEU 88 H 0.03 0.23 0.02 -0.55 8.37 8.11 1xqjA1 LEU 88 HA 0.06 0.14 0.91 -0.75 4.35 4.71 1xqjA1 LEU 88 HB2 -0.06 0.01 -0.21 -0.04 1.64 1.34 1xqjA1 LEU 88 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.70 1xqjA1 LEU 88 HG -0.03 0.02 -0.08 -0.04 1.64 1.50 1xqjA1 LEU 88 HD13 -0.21 0.02 -0.01 -0.04 0.93 0.68 1xqjA1 LEU 88 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1xqjA1 ILE 89 H 0.09 0.62 0.22 -0.55 8.25 8.63 1xqjA1 ILE 89 HA 0.03 0.13 0.83 -0.75 4.18 4.42 1xqjA1 ILE 89 HB 0.08 0.01 0.18 -0.04 1.89 2.11 1xqjA1 ILE 89 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.39 1xqjA1 ILE 89 HG13 0.07 0.04 -0.09 -0.04 1.21 1.19 1xqjA1 ILE 89 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.66 1xqjA1 ILE 89 HD13 0.16 0.01 -0.20 -0.04 0.88 0.80 1xqjA1 LYS 90 H 0.01 0.27 0.20 -0.55 8.42 8.34 1xqjA1 LYS 90 HA -0.01 0.16 0.93 -0.75 4.32 4.65 1xqjA1 LYS 90 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1xqjA1 LYS 90 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 1xqjA1 LYS 90 HG2 0.04 -0.00 0.05 -0.04 1.46 1.51 1xqjA1 LYS 90 HG3 0.02 0.01 -0.11 -0.04 1.46 1.35 1xqjA1 LYS 90 HD2 0.02 -0.07 -0.17 -0.04 1.69 1.43 1xqjA1 LYS 90 HD3 0.01 0.03 -0.27 -0.04 1.68 1.42 1xqjA1 LYS 90 HE2 0.04 -0.02 0.04 -0.04 2.99 3.00 1xqjA1 LYS 90 HE3 0.06 -0.06 -0.04 -0.04 2.99 2.91 1xqjA1 ARG 91 H -0.08 0.59 0.25 -0.55 8.46 8.67 1xqjA1 ARG 91 HA -0.18 0.23 0.93 -0.75 4.34 4.56 1xqjA1 ARG 91 HB2 -0.13 -0.03 -0.21 -0.04 1.90 1.48 1xqjA1 ARG 91 HB3 -0.46 -0.10 0.03 -0.04 1.80 1.23 1xqjA1 ARG 91 HG2 -0.86 -0.12 -0.14 -0.04 1.67 0.51 1xqjA1 ARG 91 HG3 -0.37 0.05 -0.06 -0.04 1.67 1.25 1xqjA1 ARG 91 HD2 0.01 -0.11 -0.10 -0.04 3.22 2.98 1xqjA1 ARG 91 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1xqjA1 LEU 92 H -0.22 0.74 0.21 -0.55 8.37 8.55 1xqjA1 LEU 92 HA -0.11 0.16 1.06 -0.75 4.35 4.71 1xqjA1 LEU 92 HB2 -0.08 -0.04 -0.02 -0.04 1.64 1.45 1xqjA1 LEU 92 HB3 -0.10 0.14 0.21 -0.04 1.64 1.85 1xqjA1 LEU 92 HG -0.01 -0.00 -0.24 -0.04 1.64 1.35 1xqjA1 LEU 92 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.70 1xqjA1 LEU 92 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.62 1xqjA1 TYR 93 H 0.08 0.63 0.27 -0.55 8.29 8.72 1xqjA1 TYR 93 HA 0.02 0.42 0.84 -0.75 4.56 5.09 1xqjA1 TYR 93 HB2 0.24 -0.05 0.11 -0.04 3.06 3.32 1xqjA1 TYR 93 HB3 0.04 -0.06 -0.10 -0.04 2.98 2.82 1xqjA1 TYR 93 HD2 0.05 0.04 -0.13 -0.04 7.15 7.07 1xqjA1 TYR 93 HE2 0.03 0.00 -0.13 -0.04 6.85 6.72 1xqjA1 VAL 94 H 0.11 0.49 0.43 -0.55 8.24 8.72 1xqjA1 VAL 94 HA 0.12 0.29 1.08 -0.75 4.13 4.86 1xqjA1 VAL 94 HB 0.04 0.01 0.06 -0.04 2.12 2.19 1xqjA1 VAL 94 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1xqjA1 VAL 94 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66 1xqjA1 ASP 95 H 0.11 0.45 0.29 -0.55 8.40 8.70 1xqjA1 ASP 95 HA -0.10 0.32 0.75 -0.75 4.63 4.85 1xqjA1 ASP 95 HB2 0.30 0.24 0.27 -0.04 2.71 3.48 1xqjA1 ASP 95 HB3 0.08 0.00 0.17 -0.04 2.70 2.91 1xqjA1 LYS 96 H -0.05 0.30 0.34 -0.55 8.42 8.46 1xqjA1 LYS 96 HA -0.01 0.15 0.31 -0.75 4.32 4.02 1xqjA1 LYS 96 HB2 -0.02 -0.15 0.10 -0.04 1.87 1.76 1xqjA1 LYS 96 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1xqjA1 LYS 96 HG2 -0.04 0.09 -0.08 -0.04 1.46 1.39 1xqjA1 LYS 96 HG3 -0.06 -0.06 -0.20 -0.04 1.46 1.10 1xqjA1 LYS 96 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 1xqjA1 LYS 96 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 1xqjA1 LYS 96 HE2 -0.03 -0.10 -0.04 -0.04 2.99 2.78 1xqjA1 LYS 96 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xqjA1 SER 97 H 0.00 -0.03 -0.16 -0.55 8.46 7.73 1xqjA1 SER 97 HA 0.00 0.03 0.28 -0.75 4.49 4.04 1xqjA1 SER 97 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1xqjA1 SER 97 HB3 0.01 -0.10 0.09 -0.04 3.93 3.89 1xqjA1 LEU 98 H -0.00 0.47 -0.96 -0.55 8.37 7.33 1xqjA1 LEU 98 HA -0.02 0.04 0.67 -0.75 4.35 4.29 1xqjA1 LEU 98 HB2 -0.02 0.22 0.13 -0.04 1.64 1.93 1xqjA1 LEU 98 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1xqjA1 LEU 98 HG -0.01 -0.12 -0.11 -0.04 1.64 1.36 1xqjA1 LEU 98 HD13 -0.06 -0.05 -0.05 -0.04 0.93 0.73 1xqjA1 LEU 98 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1xqjA1 ASN 99 H -0.01 0.18 -0.01 -0.55 8.53 8.15 1xqjA1 ASN 99 HA 0.01 0.06 0.48 -0.75 4.76 4.55 1xqjA1 ASN 99 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 1xqjA1 ASN 99 HB3 0.00 -0.10 0.17 -0.04 2.79 2.83 1xqjA1 ASN 99 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1xqjA1 ASN 99 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1xqjA1 LEU 100 H 0.02 0.15 0.24 -0.55 8.37 8.23 1xqjA1 LEU 100 HA -0.01 0.30 0.65 -0.75 4.35 4.54 1xqjA1 LEU 100 HB2 0.09 -0.09 0.08 -0.04 1.64 1.68 1xqjA1 LEU 100 HB3 0.17 0.02 -0.03 -0.04 1.64 1.76 1xqjA1 LEU 100 HG 0.02 0.31 0.06 -0.04 1.64 1.99 1xqjA1 LEU 100 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 1xqjA1 LEU 100 HD23 -0.07 -0.02 -0.16 -0.04 0.89 0.60 1xqjA1 SER 101 H 0.02 0.71 0.28 -0.55 8.46 8.93 1xqjA1 SER 101 HA 0.05 0.01 0.40 -0.75 4.49 4.20 1xqjA1 SER 101 HB2 0.06 -0.12 0.07 -0.04 3.95 3.92 1xqjA1 SER 101 HB3 0.03 0.09 0.03 -0.04 3.93 4.05 1xqjA1 THR 102 H 0.05 0.17 0.22 -0.55 8.28 8.17 1xqjA1 THR 102 HA 0.06 0.12 0.38 -0.75 4.39 4.20 1xqjA1 THR 102 HB 0.03 0.03 0.11 -0.04 4.32 4.44 1xqjA1 THR 102 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1xqjA1 GLU 103 H 0.07 0.04 -0.36 -0.55 8.60 7.80 1xqjA1 GLU 103 HA 0.04 0.08 0.42 -0.75 4.29 4.07 1xqjA1 GLU 103 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1xqjA1 GLU 103 HB3 0.09 -0.01 0.06 -0.04 1.99 2.08 1xqjA1 GLU 103 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 1xqjA1 GLU 103 HG3 0.08 0.08 -0.25 -0.04 2.34 2.21 1xqjA1 PHE 104 H 0.22 0.14 -0.18 -0.55 8.34 7.96 1xqjA1 PHE 104 HA 0.03 0.06 0.37 -0.75 4.62 4.33 1xqjA1 PHE 104 HB2 0.02 0.23 0.19 -0.04 3.15 3.55 1xqjA1 PHE 104 HB3 0.02 0.12 0.16 -0.04 3.06 3.31 1xqjA1 PHE 104 HD2 0.02 0.05 -0.21 -0.04 7.28 7.10 1xqjA1 PHE 104 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1xqjA1 PHE 104 HZ -0.04 0.03 -0.08 -0.04 7.32 7.19 1xqjA1 ILE 105 H 0.13 0.34 -0.22 -0.55 8.25 7.96 1xqjA1 ILE 105 HA -0.14 0.11 0.31 -0.75 4.18 3.70 1xqjA1 ILE 105 HB 0.04 -0.01 0.06 -0.04 1.89 1.94 1xqjA1 ILE 105 HG12 0.15 0.01 -0.08 -0.04 1.49 1.53 1xqjA1 ILE 105 HG13 0.18 0.16 -0.19 -0.04 1.21 1.32 1xqjA1 ILE 105 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1xqjA1 ILE 105 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.82 1xqjA1 SER 106 H -0.01 0.45 -0.21 -0.55 8.46 8.14 1xqjA1 SER 106 HA -0.03 0.07 0.61 -0.75 4.49 4.39 1xqjA1 SER 106 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 1xqjA1 SER 106 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1xqjA1 SER 107 H -0.06 0.50 -0.11 -0.55 8.46 8.25 1xqjA1 SER 107 HA -0.03 -0.04 0.37 -0.75 4.49 4.04 1xqjA1 SER 107 HB2 -0.00 0.22 0.16 -0.04 3.95 4.28 1xqjA1 SER 107 HB3 -0.10 0.11 0.09 -0.04 3.93 3.98 1xqjA1 THR 108 H -0.15 0.17 -1.00 -0.55 8.28 6.75 1xqjA1 THR 108 HA 0.01 0.07 0.81 -0.75 4.39 4.52 1xqjA1 THR 108 HB 0.15 -0.08 0.13 -0.04 4.32 4.48 1xqjA1 THR 108 HG23 -0.23 -0.01 -0.21 -0.04 1.22 0.73 1xqjA1 LYS 109 H -0.05 0.40 -0.06 -0.55 8.42 8.15 1xqjA1 LYS 109 HA -0.02 0.18 0.51 -0.75 4.32 4.24 1xqjA1 LYS 109 HB2 -0.03 0.03 0.33 -0.04 1.87 2.16 1xqjA1 LYS 109 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.75 1xqjA1 LYS 109 HG2 -0.01 0.06 0.09 -0.04 1.46 1.55 1xqjA1 LYS 109 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.37 1xqjA1 LYS 109 HD2 -0.01 -0.06 -0.12 -0.04 1.69 1.47 1xqjA1 LYS 109 HD3 -0.00 0.10 0.06 -0.04 1.68 1.79 1xqjA1 LYS 109 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1xqjA1 LYS 109 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1xqjA1 ARG 110 H -0.03 0.08 -0.10 -0.55 8.46 7.86 1xqjA1 ARG 110 HA -0.02 0.16 0.62 -0.75 4.34 4.35 1xqjA1 ARG 110 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 1xqjA1 ARG 110 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.69 1xqjA1 ARG 110 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.57 1xqjA1 ARG 110 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1xqjA1 ARG 110 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1xqjA1 ARG 110 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1xqjA1 PRO 111 HA -0.21 0.02 0.43 -0.51 4.44 4.17 1xqjA1 PRO 111 HB2 -0.74 0.05 0.01 -0.04 2.28 1.56 1xqjA1 PRO 111 HB3 -0.45 0.12 0.04 -0.04 2.02 1.69 1xqjA1 PRO 111 HG2 -0.10 0.13 0.02 -0.04 2.03 2.05 1xqjA1 PRO 111 HG3 -0.07 -0.03 -0.06 -0.04 2.03 1.83 1xqjA1 PRO 111 HD2 -0.07 0.06 -0.18 -0.04 3.68 3.45 1xqjA1 PRO 111 HD3 -0.05 0.03 0.06 -0.04 3.65 3.64 1xqjA1 TYR 112 H -0.09 0.30 -0.48 -0.55 8.29 7.46 1xqjA1 TYR 112 HA -0.03 0.08 0.76 -0.75 4.56 4.62 1xqjA1 TYR 112 HB2 -0.08 0.24 0.16 -0.04 3.06 3.34 1xqjA1 TYR 112 HB3 -0.06 -0.08 -0.02 -0.04 2.98 2.78 1xqjA1 TYR 112 HD2 -0.09 0.05 -0.04 -0.04 7.15 7.03 1xqjA1 TYR 112 HE2 -0.18 0.00 -0.07 -0.04 6.85 6.57 1xqjA1 ALA 113 H 0.01 0.19 -0.12 -0.55 8.40 7.94 1xqjA1 ALA 113 HA 0.01 0.24 0.34 -0.75 4.34 4.18 1xqjA1 ALA 113 HB3 0.01 0.00 0.17 -0.04 1.41 1.55 1xqjA1 LYS 114 H 0.02 0.12 0.07 -0.55 8.42 8.08 1xqjA1 LYS 114 HA 0.01 0.22 0.70 -0.75 4.32 4.49 1xqjA1 LYS 114 HB2 0.02 0.01 0.12 -0.04 1.87 1.97 1xqjA1 LYS 114 HB3 0.02 -0.01 0.17 -0.04 1.79 1.92 1xqjA1 LYS 114 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1xqjA1 LYS 114 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 1xqjA1 LYS 114 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1xqjA1 LYS 114 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1xqjA1 LYS 114 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1xqjA1 LYS 114 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1xqjA1 GLU 115 H 0.03 0.32 -1.06 -0.55 8.60 7.35 1xqjA1 GLU 115 HA -0.05 0.22 0.69 -0.75 4.29 4.39 1xqjA1 GLU 115 HB2 0.07 0.06 -0.14 -0.04 2.09 2.04 1xqjA1 GLU 115 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1xqjA1 GLU 115 HG2 0.02 0.05 -0.09 -0.04 2.34 2.28 1xqjA1 GLU 115 HG3 0.07 -0.12 -0.24 -0.04 2.34 2.01 1xqjA1 LEU 116 H -0.01 0.27 -0.35 -0.55 8.37 7.73 1xqjA1 LEU 116 HA -0.06 0.23 0.99 -0.75 4.35 4.76 1xqjA1 LEU 116 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.49 1xqjA1 LEU 116 HB3 -0.00 0.03 0.15 -0.04 1.64 1.78 1xqjA1 LEU 116 HG 0.05 0.01 -0.01 -0.04 1.64 1.64 1xqjA1 LEU 116 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.91 1xqjA1 LEU 116 HD23 0.07 0.01 -0.30 -0.04 0.89 0.63 1xqjA1 GLU 117 H -0.07 0.37 0.06 -0.55 8.60 8.42 1xqjA1 GLU 117 HA 0.05 0.19 0.93 -0.75 4.29 4.71 1xqjA1 GLU 117 HB2 0.06 0.06 -0.12 -0.04 2.09 2.05 1xqjA1 GLU 117 HB3 0.37 -0.09 -0.09 -0.04 1.99 2.13 1xqjA1 GLU 117 HG2 0.11 0.03 -0.07 -0.04 2.34 2.36 1xqjA1 GLU 117 HG3 0.08 0.05 0.05 -0.04 2.34 2.48 1xqjA1 THR 118 H 0.04 0.22 0.18 -0.55 8.28 8.18 1xqjA1 THR 118 HA 0.02 0.20 1.09 -0.75 4.39 4.94 1xqjA1 THR 118 HB 0.01 -0.05 0.11 -0.04 4.32 4.34 1xqjA1 THR 118 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1xqjA1 VAL 119 H -0.16 0.60 0.26 -0.55 8.24 8.39 1xqjA1 VAL 119 HA -0.14 0.20 0.73 -0.75 4.13 4.17 1xqjA1 VAL 119 HB -0.37 -0.12 0.00 -0.04 2.12 1.59 1xqjA1 VAL 119 HG13 -0.17 0.02 -0.29 -0.04 0.97 0.49 1xqjA1 VAL 119 HG23 -0.79 -0.01 -0.27 -0.04 0.95 -0.16 1xqjA1 ASP 120 H -0.21 0.24 0.03 -0.55 8.40 7.92 1xqjA1 ASP 120 HA -0.11 0.03 1.07 -0.75 4.63 4.87 1xqjA1 ASP 120 HB2 -0.07 0.10 -0.01 -0.04 2.71 2.70 1xqjA1 ASP 120 HB3 -0.06 0.04 0.10 -0.04 2.70 2.74 1xqjA1 PHE 121 H -0.03 0.23 0.08 -0.55 8.34 8.07 1xqjA1 PHE 121 HA -0.03 0.11 0.42 -0.75 4.62 4.37 1xqjA1 PHE 121 HB2 -0.02 0.09 0.14 -0.04 3.15 3.32 1xqjA1 PHE 121 HB3 -0.02 0.06 0.05 -0.04 3.06 3.11 1xqjA1 PHE 121 HD2 -0.03 0.12 -0.09 -0.04 7.28 7.24 1xqjA1 PHE 121 HE2 -0.04 0.05 -0.31 -0.04 7.38 7.04 1xqjA1 PHE 121 HZ -0.04 0.02 -0.20 -0.04 7.32 7.05 1xqjA1 LYS 122 H 0.08 -0.04 -0.06 -0.55 8.42 7.85 1xqjA1 LYS 122 HA 0.06 0.31 0.74 -0.75 4.32 4.67 1xqjA1 LYS 122 HB2 0.03 -0.17 0.22 -0.04 1.87 1.91 1xqjA1 LYS 122 HB3 0.03 0.08 0.09 -0.04 1.79 1.95 1xqjA1 LYS 122 HG2 0.04 0.22 0.09 -0.04 1.46 1.78 1xqjA1 LYS 122 HG3 0.07 -0.07 0.07 -0.04 1.46 1.50 1xqjA1 LYS 122 HD2 0.03 0.08 0.02 -0.04 1.69 1.77 1xqjA1 LYS 122 HD3 0.03 -0.11 0.06 -0.04 1.68 1.62 1xqjA1 LYS 122 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1xqjA1 LYS 122 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 1xqjA1 ASP 123 H 0.02 0.10 0.07 -0.55 8.40 8.04 1xqjA1 ASP 123 HA 0.01 0.16 0.45 -0.75 4.63 4.50 1xqjA1 ASP 123 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 1xqjA1 ASP 123 HB3 0.00 0.07 0.17 -0.04 2.70 2.90 1xqjA1 LYS 124 H 0.02 0.01 -1.07 -0.55 8.42 6.82 1xqjA1 LYS 124 HA 0.00 0.14 0.64 -0.75 4.32 4.35 1xqjA1 LYS 124 HB2 -0.03 -0.05 -0.11 -0.04 1.87 1.64 1xqjA1 LYS 124 HB3 -0.03 -0.12 0.17 -0.04 1.79 1.77 1xqjA1 LYS 124 HG2 -0.01 0.34 -0.09 -0.04 1.46 1.66 1xqjA1 LYS 124 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.32 1xqjA1 LYS 124 HD2 -0.01 0.07 0.06 -0.04 1.69 1.76 1xqjA1 LYS 124 HD3 -0.02 -0.07 0.07 -0.04 1.68 1.62 1xqjA1 LYS 124 HE2 -0.00 -0.13 0.17 -0.04 2.99 2.98 1xqjA1 LYS 124 HE3 -0.00 0.17 0.14 -0.04 2.99 3.26 1xqjA1 LEU 125 H 0.04 0.37 -0.13 -0.55 8.37 8.11 1xqjA1 LEU 125 HA 0.13 0.01 0.33 -0.75 4.35 4.06 1xqjA1 LEU 125 HB2 0.07 0.37 0.14 -0.04 1.64 2.18 1xqjA1 LEU 125 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1xqjA1 LEU 125 HG 0.05 -0.03 -0.22 -0.04 1.64 1.40 1xqjA1 LEU 125 HD13 0.06 0.01 -0.25 -0.04 0.93 0.71 1xqjA1 LEU 125 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1xqjA1 GLU 126 H 0.02 0.02 -0.59 -0.55 8.60 7.50 1xqjA1 GLU 126 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1xqjA1 GLU 126 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1xqjA1 GLU 126 HB3 0.00 -0.08 0.11 -0.04 1.99 1.98 1xqjA1 GLU 126 HG2 0.00 0.02 -0.02 -0.04 2.34 2.31 1xqjA1 GLU 126 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 1xqjA1 GLU 127 H -0.00 0.13 0.06 -0.55 8.60 8.25 1xqjA1 GLU 127 HA -0.01 0.07 0.35 -0.75 4.29 3.95 1xqjA1 GLU 127 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1xqjA1 GLU 127 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1xqjA1 GLU 127 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1xqjA1 GLU 127 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xqjA1 THR 128 H -0.02 0.49 -0.34 -0.55 8.28 7.86 1xqjA1 THR 128 HA -0.09 -0.01 0.35 -0.75 4.39 3.89 1xqjA1 THR 128 HB 0.01 0.15 -0.09 -0.04 4.32 4.35 1xqjA1 THR 128 HG23 -0.20 -0.02 -0.33 -0.04 1.22 0.63 1xqjA1 LYS 129 H 0.02 0.59 -0.11 -0.55 8.42 8.37 1xqjA1 LYS 129 HA 0.01 -0.05 0.44 -0.75 4.32 3.95 1xqjA1 LYS 129 HB2 0.02 0.16 0.11 -0.04 1.87 2.12 1xqjA1 LYS 129 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 1xqjA1 LYS 129 HG2 0.08 -0.13 -0.03 -0.04 1.46 1.34 1xqjA1 LYS 129 HG3 0.07 0.32 0.11 -0.04 1.46 1.92 1xqjA1 LYS 129 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 1xqjA1 LYS 129 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.46 1xqjA1 LYS 129 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1xqjA1 LYS 129 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1xqjA1 GLY 130 H -0.01 0.38 -0.58 -0.55 8.43 7.67 1xqjA1 GLY 130 HA2 0.00 0.11 0.67 -0.51 4.01 4.29 1xqjA1 GLY 130 HA3 -0.00 0.05 0.27 -0.51 4.01 3.81 1xqjA1 GLN 131 H -0.03 0.48 0.07 -0.55 8.47 8.45 1xqjA1 GLN 131 HA -0.01 0.07 0.50 -0.75 4.36 4.17 1xqjA1 GLN 131 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 1xqjA1 GLN 131 HB3 -0.06 0.05 0.17 -0.04 2.02 2.14 1xqjA1 GLN 131 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 1xqjA1 GLN 131 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 1xqjA1 GLN 131 HE21 0.02 0.00 -0.12 -0.04 6.97 6.84 1xqjA1 GLN 131 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 1xqjA1 ILE 132 H -0.07 0.60 -0.02 -0.55 8.25 8.21 1xqjA1 ILE 132 HA -0.03 0.06 0.41 -0.75 4.18 3.86 1xqjA1 ILE 132 HB -0.08 0.01 0.12 -0.04 1.89 1.90 1xqjA1 ILE 132 HG12 -0.72 0.00 -0.07 -0.04 1.49 0.67 1xqjA1 ILE 132 HG13 -0.33 0.06 -0.02 -0.04 1.21 0.89 1xqjA1 ILE 132 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 1xqjA1 ILE 132 HD13 -0.51 -0.02 -0.16 -0.04 0.88 0.15 1xqjA1 ASN 133 H 0.00 0.33 -0.12 -0.55 8.53 8.20 1xqjA1 ASN 133 HA 0.05 -0.13 0.33 -0.75 4.76 4.25 1xqjA1 ASN 133 HB2 0.01 0.29 0.26 -0.04 2.88 3.40 1xqjA1 ASN 133 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 1xqjA1 ASN 133 HD21 0.02 -0.07 0.05 -0.04 7.03 6.98 1xqjA1 ASN 133 HD22 0.01 0.44 0.16 -0.04 7.74 8.31 1xqjA1 ASN 134 H 0.02 0.25 -0.77 -0.55 8.53 7.48 1xqjA1 ASN 134 HA 0.03 0.08 0.51 -0.75 4.76 4.62 1xqjA1 ASN 134 HB2 0.01 0.19 0.14 -0.04 2.88 3.18 1xqjA1 ASN 134 HB3 0.02 0.01 0.13 -0.04 2.79 2.90 1xqjA1 ASN 134 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1xqjA1 ASN 134 HD22 0.02 0.01 -0.11 -0.04 7.74 7.61 1xqjA1 SER 135 H 0.03 0.77 0.07 -0.55 8.46 8.78 1xqjA1 SER 135 HA 0.05 -0.04 0.41 -0.75 4.49 4.16 1xqjA1 SER 135 HB2 0.05 0.07 0.19 -0.04 3.95 4.22 1xqjA1 SER 135 HB3 0.09 -0.03 0.31 -0.04 3.93 4.26 1xqjA1 ILE 136 H 0.10 0.57 -0.10 -0.55 8.25 8.27 1xqjA1 ILE 136 HA 0.11 -0.02 0.38 -0.75 4.18 3.90 1xqjA1 ILE 136 HB 0.10 0.11 -0.08 -0.04 1.89 1.99 1xqjA1 ILE 136 HG12 0.17 0.05 -0.05 -0.04 1.49 1.61 1xqjA1 ILE 136 HG13 0.15 -0.07 -0.13 -0.04 1.21 1.13 1xqjA1 ILE 136 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 1xqjA1 ILE 136 HD13 0.14 -0.00 -0.10 -0.04 0.88 0.88 1xqjA1 LYS 137 H 0.07 0.36 -0.46 -0.55 8.42 7.84 1xqjA1 LYS 137 HA 0.10 0.07 0.40 -0.75 4.32 4.13 1xqjA1 LYS 137 HB2 0.06 0.37 0.32 -0.04 1.87 2.59 1xqjA1 LYS 137 HB3 0.04 0.06 0.30 -0.04 1.79 2.15 1xqjA1 LYS 137 HG2 0.02 -0.17 0.04 -0.04 1.46 1.31 1xqjA1 LYS 137 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 1xqjA1 LYS 137 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1xqjA1 LYS 137 HD3 0.02 0.01 -0.38 -0.04 1.68 1.29 1xqjA1 LYS 137 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1xqjA1 LYS 137 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1xqjA1 ASP 138 H 0.06 0.49 -0.41 -0.55 8.40 8.00 1xqjA1 ASP 138 HA 0.03 0.09 0.78 -0.75 4.63 4.78 1xqjA1 ASP 138 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 1xqjA1 ASP 138 HB3 0.03 -0.06 0.04 -0.04 2.70 2.68 1xqjA1 LEU 139 H 0.08 0.45 0.13 -0.55 8.37 8.48 1xqjA1 LEU 139 HA 0.08 0.09 0.49 -0.75 4.35 4.26 1xqjA1 LEU 139 HB2 0.11 0.01 0.03 -0.04 1.64 1.75 1xqjA1 LEU 139 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 1xqjA1 LEU 139 HG 0.08 0.30 -0.02 -0.04 1.64 1.97 1xqjA1 LEU 139 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1xqjA1 LEU 139 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.86 1xqjA1 THR 140 H 0.13 0.40 -0.39 -0.55 8.28 7.87 1xqjA1 THR 140 HA 0.27 0.17 0.66 -0.75 4.39 4.75 1xqjA1 THR 140 HB 0.22 -0.07 0.02 -0.04 4.32 4.46 1xqjA1 THR 140 HG23 0.36 0.02 -0.12 -0.04 1.22 1.43 1xqjA1 ASP 141 H 0.09 0.38 -0.80 -0.55 8.40 7.52 1xqjA1 ASP 141 HA 0.02 0.12 0.29 -0.75 4.63 4.30 1xqjA1 ASP 141 HB2 0.07 0.03 -0.22 -0.04 2.71 2.55 1xqjA1 ASP 141 HB3 0.04 -0.03 0.11 -0.04 2.70 2.78 1xqjA1 GLY 142 H -0.01 0.47 -0.25 -0.55 8.43 8.09 1xqjA1 GLY 142 HA2 -0.06 0.07 0.25 -0.51 4.01 3.76 1xqjA1 GLY 142 HA3 -0.13 0.04 0.34 -0.51 4.01 3.75 1xqjA1 HIS 143 H -0.17 0.63 -0.41 -0.55 8.41 7.91 1xqjA1 HIS 143 HA -0.34 0.07 0.44 -0.75 4.63 4.04 1xqjA1 HIS 143 HB2 -0.78 0.12 0.03 -0.04 3.26 2.59 1xqjA1 HIS 143 HB3 -0.89 -0.09 -0.08 -0.04 3.20 2.09 1xqjA1 HIS 143 HD2 -0.95 0.20 -0.09 -0.04 6.97 6.08 1xqjA1 HIS 143 HE1 -0.18 -0.05 -0.05 -0.04 7.75 7.43 1xqjA1 PHE 144 H 0.01 0.14 -0.31 -0.55 8.34 7.62 1xqjA1 PHE 144 HA 0.03 0.15 0.78 -0.75 4.62 4.83 1xqjA1 PHE 144 HB2 0.05 0.03 -0.05 -0.04 3.15 3.14 1xqjA1 PHE 144 HB3 0.05 -0.06 -0.19 -0.04 3.06 2.81 1xqjA1 PHE 144 HD2 0.07 0.02 -0.16 -0.04 7.28 7.16 1xqjA1 PHE 144 HE2 0.12 -0.03 -0.32 -0.04 7.38 7.11 1xqjA1 PHE 144 HZ 0.11 0.03 -0.29 -0.04 7.32 7.14 1xqjA1 GLU 145 H 0.09 0.22 -0.14 -0.55 8.60 8.22 1xqjA1 GLU 145 HA 0.04 0.09 0.28 -0.75 4.29 3.95 1xqjA1 GLU 145 HB2 0.03 0.04 0.09 -0.04 2.09 2.22 1xqjA1 GLU 145 HB3 0.04 -0.08 0.08 -0.04 1.99 1.99 1xqjA1 GLU 145 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1xqjA1 GLU 145 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1xqjA1 ASN 146 H 0.07 0.15 -0.07 -0.55 8.53 8.14 1xqjA1 ASN 146 HA 0.05 0.18 0.95 -0.75 4.76 5.19 1xqjA1 ASN 146 HB2 0.04 -0.01 0.16 -0.04 2.88 3.04 1xqjA1 ASN 146 HB3 0.03 0.11 0.11 -0.04 2.79 3.00 1xqjA1 ASN 146 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1xqjA1 ASN 146 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1xqjA1 ILE 147 H 0.06 0.29 -0.06 -0.55 8.25 8.00 1xqjA1 ILE 147 HA 0.00 0.07 0.30 -0.75 4.18 3.80 1xqjA1 ILE 147 HB 0.03 0.10 -0.07 -0.04 1.89 1.90 1xqjA1 ILE 147 HG12 -0.02 -0.00 -0.13 -0.04 1.49 1.29 1xqjA1 ILE 147 HG13 -0.02 -0.05 -0.03 -0.04 1.21 1.07 1xqjA1 ILE 147 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 1xqjA1 ILE 147 HD13 -0.25 -0.00 -0.04 -0.04 0.88 0.54 1xqjA1 LEU 148 H 0.03 0.02 -0.48 -0.55 8.37 7.39 1xqjA1 LEU 148 HA 0.02 0.09 0.77 -0.75 4.35 4.47 1xqjA1 LEU 148 HB2 0.02 0.07 0.02 -0.04 1.64 1.71 1xqjA1 LEU 148 HB3 0.01 -0.00 -0.04 -0.04 1.64 1.57 1xqjA1 LEU 148 HG 0.04 -0.12 -0.20 -0.04 1.64 1.32 1xqjA1 LEU 148 HD13 0.02 0.02 0.00 -0.04 0.93 0.94 1xqjA1 LEU 148 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 1xqjA1 ALA 149 H 0.01 -0.02 0.05 -0.55 8.40 7.90 1xqjA1 ALA 149 HA 0.01 0.28 0.69 -0.75 4.34 4.58 1xqjA1 ALA 149 HB3 0.00 -0.03 0.14 -0.04 1.41 1.49 1xqjA1 ASP 150 H -0.00 0.08 0.16 -0.55 8.40 8.09 1xqjA1 ASP 150 HA -0.00 0.25 0.73 -0.75 4.63 4.86 1xqjA1 ASP 150 HB2 -0.00 -0.07 0.15 -0.04 2.71 2.74 1xqjA1 ASP 150 HB3 -0.00 0.06 0.01 -0.04 2.70 2.72 1xqjA1 ASN 151 H -0.01 0.04 0.11 -0.55 8.53 8.12 1xqjA1 ASN 151 HA -0.02 0.30 0.77 -0.75 4.76 5.06 1xqjA1 ASN 151 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.84 1xqjA1 ASN 151 HB3 -0.02 0.04 0.09 -0.04 2.79 2.85 1xqjA1 ASN 151 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1xqjA1 ASN 151 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1xqjA1 SER 152 H -0.01 -0.03 -0.28 -0.55 8.46 7.59 1xqjA1 SER 152 HA -0.02 0.08 0.34 -0.75 4.49 4.14 1xqjA1 SER 152 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 1xqjA1 SER 152 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1xqjA1 VAL 153 H -0.04 0.20 -0.33 -0.55 8.24 7.52 1xqjA1 VAL 153 HA -0.12 0.18 0.69 -0.75 4.13 4.13 1xqjA1 VAL 153 HB -0.29 0.01 -0.03 -0.04 2.12 1.78 1xqjA1 VAL 153 HG13 -0.14 -0.02 -0.30 -0.04 0.97 0.46 1xqjA1 VAL 153 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.68 1xqjA1 ASN 154 H -0.16 0.12 0.06 -0.55 8.53 8.01 1xqjA1 ASN 154 HA -0.04 0.24 0.65 -0.75 4.76 4.86 1xqjA1 ASN 154 HB2 -0.03 -0.05 0.20 -0.04 2.88 2.96 1xqjA1 ASN 154 HB3 -0.04 0.17 -0.24 -0.04 2.79 2.64 1xqjA1 ASN 154 HD21 -0.03 0.10 -0.01 -0.04 7.03 7.05 1xqjA1 ASN 154 HD22 -0.02 0.06 0.05 -0.04 7.74 7.79 1xqjA1 ASP 155 H -0.02 0.19 0.17 -0.55 8.40 8.20 1xqjA1 ASP 155 HA 0.03 0.32 0.56 -0.75 4.63 4.78 1xqjA1 ASP 155 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.76 1xqjA1 ASP 155 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1xqjA1 GLN 156 H -0.04 -0.01 -0.37 -0.55 8.47 7.51 1xqjA1 GLN 156 HA -0.01 0.23 0.67 -0.75 4.36 4.49 1xqjA1 GLN 156 HB2 -0.02 -0.05 0.01 -0.04 2.15 2.06 1xqjA1 GLN 156 HB3 -0.04 0.01 0.04 -0.04 2.02 2.00 1xqjA1 GLN 156 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 1xqjA1 GLN 156 HG3 -0.02 0.02 0.14 -0.04 2.39 2.49 1xqjA1 GLN 156 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1xqjA1 GLN 156 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1xqjA1 THR 157 H -0.13 0.30 -0.41 -0.55 8.28 7.50 1xqjA1 THR 157 HA -0.16 0.13 0.75 -0.75 4.39 4.35 1xqjA1 THR 157 HB -1.08 0.04 0.05 -0.04 4.32 3.29 1xqjA1 THR 157 HG23 -0.61 0.00 -0.31 -0.04 1.22 0.26 1xqjA1 LYS 158 H -0.06 0.15 0.22 -0.55 8.42 8.18 1xqjA1 LYS 158 HA 0.08 0.08 0.76 -0.75 4.32 4.49 1xqjA1 LYS 158 HB2 -0.06 0.03 0.27 -0.04 1.87 2.07 1xqjA1 LYS 158 HB3 -0.04 0.02 0.06 -0.04 1.79 1.78 1xqjA1 LYS 158 HG2 -0.03 0.05 0.13 -0.04 1.46 1.58 1xqjA1 LYS 158 HG3 -0.03 0.01 0.14 -0.04 1.46 1.54 1xqjA1 LYS 158 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.66 1xqjA1 LYS 158 HD3 0.02 -0.06 -0.26 -0.04 1.68 1.34 1xqjA1 LYS 158 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.83 1xqjA1 LYS 158 HE3 -0.01 0.06 -0.31 -0.04 2.99 2.68 1xqjA1 ILE 159 H -0.05 0.13 0.27 -0.55 8.25 8.06 1xqjA1 ILE 159 HA 0.06 0.41 1.03 -0.75 4.18 4.93 1xqjA1 ILE 159 HB -0.13 -0.12 0.09 -0.04 1.89 1.69 1xqjA1 ILE 159 HG12 -0.17 0.10 -0.12 -0.04 1.49 1.26 1xqjA1 ILE 159 HG13 -0.20 -0.11 -0.29 -0.04 1.21 0.57 1xqjA1 ILE 159 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.64 1xqjA1 ILE 159 HD13 -0.68 0.00 -0.21 -0.04 0.88 -0.05 1xqjA1 LEU 160 H 0.18 0.79 0.24 -0.55 8.37 9.03 1xqjA1 LEU 160 HA 0.06 0.24 1.05 -0.75 4.35 4.95 1xqjA1 LEU 160 HB2 -0.02 -0.06 -0.20 -0.04 1.64 1.32 1xqjA1 LEU 160 HB3 0.38 -0.02 0.05 -0.04 1.64 2.01 1xqjA1 LEU 160 HG 0.19 0.03 -0.54 -0.04 1.64 1.28 1xqjA1 LEU 160 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 1xqjA1 LEU 160 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.80 1xqjA1 VAL 161 H 0.07 0.47 0.19 -0.55 8.24 8.42 1xqjA1 VAL 161 HA 0.01 0.21 0.91 -0.75 4.13 4.52 1xqjA1 VAL 161 HB 0.08 -0.02 0.23 -0.04 2.12 2.37 1xqjA1 VAL 161 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 1xqjA1 VAL 161 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.82 1xqjA1 VAL 162 H -0.01 0.79 0.40 -0.55 8.24 8.88 1xqjA1 VAL 162 HA 0.06 0.11 1.06 -0.75 4.13 4.60 1xqjA1 VAL 162 HB 0.09 0.03 0.12 -0.04 2.12 2.32 1xqjA1 VAL 162 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1xqjA1 VAL 162 HG23 0.25 0.01 -0.24 -0.04 0.95 0.92 1xqjA1 ASN 163 H 0.01 0.57 0.14 -0.55 8.53 8.69 1xqjA1 ASN 163 HA -0.04 0.36 1.13 -0.75 4.76 5.46 1xqjA1 ASN 163 HB2 -0.18 -0.04 0.28 -0.04 2.88 2.90 1xqjA1 ASN 163 HB3 -0.16 -0.02 -0.03 -0.04 2.79 2.54 1xqjA1 ASN 163 HD21 0.20 -0.02 -0.21 -0.04 7.03 6.96 1xqjA1 ASN 163 HD22 0.47 -0.07 -0.28 -0.04 7.74 7.81 1xqjA1 ALA 164 H -0.05 0.47 0.20 -0.55 8.40 8.47 1xqjA1 ALA 164 HA -0.35 0.27 1.04 -0.75 4.34 4.54 1xqjA1 ALA 164 HB3 -0.19 -0.02 -0.00 -0.04 1.41 1.15 1xqjA1 ALA 165 H 0.12 0.60 0.32 -0.55 8.40 8.89 1xqjA1 ALA 165 HA 0.27 0.15 0.81 -0.75 4.34 4.82 1xqjA1 ALA 165 HB3 0.19 0.00 0.01 -0.04 1.41 1.58 1xqjA1 TYR 166 H 0.22 0.58 0.40 -0.55 8.29 8.94 1xqjA1 TYR 166 HA 0.05 0.17 0.90 -0.75 4.56 4.93 1xqjA1 TYR 166 HB2 -0.35 0.03 0.14 -0.04 3.06 2.84 1xqjA1 TYR 166 HB3 -0.14 -0.07 -0.20 -0.04 2.98 2.52 1xqjA1 TYR 166 HD2 -0.32 -0.06 -0.08 -0.04 7.15 6.65 1xqjA1 TYR 166 HE2 -0.14 0.01 -0.18 -0.04 6.85 6.51 1xqjA1 PHE 167 H -0.09 0.43 0.26 -0.55 8.34 8.39 1xqjA1 PHE 167 HA -0.56 0.22 0.70 -0.75 4.62 4.22 1xqjA1 PHE 167 HB2 -0.20 0.11 -0.08 -0.04 3.15 2.93 1xqjA1 PHE 167 HB3 -0.67 -0.06 -0.01 -0.04 3.06 2.27 1xqjA1 PHE 167 HD2 -0.51 0.03 -0.18 -0.04 7.28 6.57 1xqjA1 PHE 167 HE2 -1.18 -0.02 -0.15 -0.04 7.38 5.99 1xqjA1 PHE 167 HZ -1.87 -0.04 -0.10 -0.04 7.32 5.27 1xqjA1 VAL 168 H -0.43 0.70 0.25 -0.55 8.24 8.21 1xqjA1 VAL 168 HA -0.54 0.13 1.00 -0.75 4.13 3.96 1xqjA1 VAL 168 HB -0.22 0.02 0.25 -0.04 2.12 2.13 1xqjA1 VAL 168 HG13 -0.25 -0.00 -0.11 -0.04 0.97 0.57 1xqjA1 VAL 168 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1xqjA1 GLY 169 H -0.97 0.55 0.24 -0.55 8.43 7.71 1xqjA1 GLY 169 HA2 -1.62 -0.04 0.34 -0.51 4.01 2.18 1xqjA1 GLY 169 HA3 -1.12 0.03 0.29 -0.51 4.01 2.69 1xqjA1 LYS 170 H -0.41 0.17 0.19 -0.55 8.42 7.81 1xqjA1 LYS 170 HA -0.15 0.27 0.68 -0.75 4.32 4.37 1xqjA1 LYS 170 HB2 -0.11 0.05 0.00 -0.04 1.87 1.78 1xqjA1 LYS 170 HB3 0.05 -0.07 0.18 -0.04 1.79 1.91 1xqjA1 LYS 170 HG2 0.11 0.05 -0.16 -0.04 1.46 1.41 1xqjA1 LYS 170 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.23 1xqjA1 LYS 170 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.61 1xqjA1 LYS 170 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1xqjA1 LYS 170 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1xqjA1 LYS 170 HE3 0.07 0.01 -0.19 -0.04 2.99 2.83 1xqjA1 TRP 171 H 0.15 0.79 0.39 -0.55 7.97 8.76 1xqjA1 TRP 171 HA 0.25 0.07 0.49 -0.75 4.62 4.67 1xqjA1 TRP 171 HB2 0.13 -0.02 -0.31 -0.04 3.23 2.99 1xqjA1 TRP 171 HB3 0.09 -0.08 -0.01 -0.04 3.23 3.19 1xqjA1 TRP 171 HD1 0.26 0.10 -0.23 -0.04 7.22 7.31 1xqjA1 TRP 171 HE1 -0.01 0.24 0.02 -0.04 10.20 10.41 1xqjA1 TRP 171 HE3 -0.34 0.08 -0.24 -0.04 7.59 7.05 1xqjA1 TRP 171 HZ2 -0.08 0.02 -0.09 -0.04 7.44 7.25 1xqjA1 TRP 171 HZ3 -0.85 0.19 -0.09 -0.04 7.13 6.34 1xqjA1 TRP 171 HH2 -0.16 -0.01 -0.08 -0.04 7.19 6.89 1xqjA1 MET 172 H 0.42 0.47 0.16 -0.55 8.47 8.97 1xqjA1 MET 172 HA 0.23 -0.04 0.59 -0.75 4.52 4.54 1xqjA1 MET 172 HB2 0.20 0.10 -0.30 -0.04 2.15 2.12 1xqjA1 MET 172 HB3 0.15 0.07 0.08 -0.04 2.03 2.29 1xqjA1 MET 172 HG2 0.06 0.05 -0.17 -0.04 2.63 2.53 1xqjA1 MET 172 HG3 0.11 -0.16 0.07 -0.04 2.56 2.54 1xqjA1 MET 172 HE3 -0.01 0.02 0.01 -0.04 2.10 2.07 1xqjA1 LYS 173 H 0.16 0.15 0.03 -0.55 8.42 8.21 1xqjA1 LYS 173 HA 0.01 0.15 0.55 -0.75 4.32 4.28 1xqjA1 LYS 173 HB2 -0.07 0.00 0.11 -0.04 1.87 1.87 1xqjA1 LYS 173 HB3 -0.16 0.07 -0.05 -0.04 1.79 1.61 1xqjA1 LYS 173 HG2 -0.12 -0.01 -0.10 -0.04 1.46 1.18 1xqjA1 LYS 173 HG3 -0.05 -0.10 -0.11 -0.04 1.46 1.16 1xqjA1 LYS 173 HD2 -0.50 0.02 0.02 -0.04 1.69 1.19 1xqjA1 LYS 173 HD3 -0.52 -0.05 -0.02 -0.04 1.68 1.05 1xqjA1 LYS 173 HE2 -0.21 -0.08 0.04 -0.04 2.99 2.71 1xqjA1 LYS 173 HE3 -0.59 0.54 0.19 -0.04 2.99 3.10 1xqjA1 LYS 174 H 0.06 0.54 -0.01 -0.55 8.42 8.45 1xqjA1 LYS 174 HA 0.30 0.11 0.26 -0.75 4.32 4.23 1xqjA1 LYS 174 HB2 0.18 0.07 0.03 -0.04 1.87 2.11 1xqjA1 LYS 174 HB3 0.15 -0.04 -0.27 -0.04 1.79 1.59 1xqjA1 LYS 174 HG2 0.04 0.07 -0.00 -0.04 1.46 1.53 1xqjA1 LYS 174 HG3 0.05 -0.07 -0.43 -0.04 1.46 0.97 1xqjA1 LYS 174 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.62 1xqjA1 LYS 174 HD3 0.07 0.04 -0.16 -0.04 1.68 1.58 1xqjA1 LYS 174 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1xqjA1 LYS 174 HE3 0.04 -0.04 -0.14 -0.04 2.99 2.80 1xqjA1 PHE 175 H 0.42 0.63 0.25 -0.55 8.34 9.09 1xqjA1 PHE 175 HA -0.01 0.17 0.75 -0.75 4.62 4.78 1xqjA1 PHE 175 HB2 0.06 -0.11 0.08 -0.04 3.15 3.14 1xqjA1 PHE 175 HB3 0.01 0.02 -0.08 -0.04 3.06 2.97 1xqjA1 PHE 175 HD2 -0.06 0.04 -0.23 -0.04 7.28 6.99 1xqjA1 PHE 175 HE2 -0.84 0.05 -0.26 -0.04 7.38 6.29 1xqjA1 PHE 175 HZ -0.53 -0.03 -0.17 -0.04 7.32 6.54 1xqjA1 SER 176 H 0.12 0.27 0.15 -0.55 8.46 8.45 1xqjA1 SER 176 HA 0.08 0.11 0.65 -0.75 4.49 4.57 1xqjA1 SER 176 HB2 0.03 0.09 0.08 -0.04 3.95 4.11 1xqjA1 SER 176 HB3 0.05 0.07 0.16 -0.04 3.93 4.17 1xqjA1 GLU 177 H 0.06 0.20 0.20 -0.55 8.60 8.51 1xqjA1 GLU 177 HA 0.05 0.10 0.42 -0.75 4.29 4.10 1xqjA1 GLU 177 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 1xqjA1 GLU 177 HB3 0.03 0.06 0.08 -0.04 1.99 2.11 1xqjA1 GLU 177 HG2 0.06 0.02 0.07 -0.04 2.34 2.44 1xqjA1 GLU 177 HG3 0.04 0.02 0.10 -0.04 2.34 2.45 1xqjA1 SER 178 H 0.04 0.02 -0.17 -0.55 8.46 7.80 1xqjA1 SER 178 HA 0.02 0.12 0.43 -0.75 4.49 4.31 1xqjA1 SER 178 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 1xqjA1 SER 178 HB3 0.02 -0.02 0.09 -0.04 3.93 3.97 1xqjA1 GLU 179 H 0.05 0.24 -0.65 -0.55 8.60 7.70 1xqjA1 GLU 179 HA 0.04 0.15 0.72 -0.75 4.29 4.44 1xqjA1 GLU 179 HB2 0.09 0.11 0.19 -0.04 2.09 2.44 1xqjA1 GLU 179 HB3 0.07 0.03 0.13 -0.04 1.99 2.17 1xqjA1 GLU 179 HG2 0.04 -0.17 -0.09 -0.04 2.34 2.07 1xqjA1 GLU 179 HG3 0.03 0.00 0.04 -0.04 2.34 2.38 1xqjA1 THR 180 H 0.04 0.17 -0.08 -0.55 8.28 7.87 1xqjA1 THR 180 HA 0.02 0.18 0.66 -0.75 4.39 4.50 1xqjA1 THR 180 HB 0.02 0.06 0.12 -0.04 4.32 4.48 1xqjA1 THR 180 HG23 -0.01 -0.01 -0.35 -0.04 1.22 0.81 1xqjA1 LYS 181 H 0.02 0.66 0.30 -0.55 8.42 8.84 1xqjA1 LYS 181 HA 0.02 0.03 0.70 -0.75 4.32 4.32 1xqjA1 LYS 181 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 1xqjA1 LYS 181 HB3 0.03 0.10 -0.22 -0.04 1.79 1.66 1xqjA1 LYS 181 HG2 0.03 0.09 0.04 -0.04 1.46 1.58 1xqjA1 LYS 181 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 1xqjA1 LYS 181 HD2 0.03 0.11 -0.12 -0.04 1.69 1.67 1xqjA1 LYS 181 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.56 1xqjA1 LYS 181 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 1xqjA1 LYS 181 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1xqjA1 GLU 182 H 0.03 0.08 0.17 -0.55 8.60 8.33 1xqjA1 GLU 182 HA 0.04 0.30 0.69 -0.75 4.29 4.57 1xqjA1 GLU 182 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1xqjA1 GLU 182 HB3 0.04 -0.01 0.07 -0.04 1.99 2.04 1xqjA1 GLU 182 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1xqjA1 GLU 182 HG3 0.02 -0.02 0.11 -0.04 2.34 2.42 1xqjA1 SER 183 H 0.07 0.55 0.48 -0.55 8.46 9.01 1xqjA1 SER 183 HA 0.05 0.04 0.55 -0.75 4.49 4.37 1xqjA1 SER 183 HB2 0.06 0.06 0.07 -0.04 3.95 4.09 1xqjA1 SER 183 HB3 0.05 0.06 0.01 -0.04 3.93 4.00 1xqjA1 PRO 184 HA 0.11 0.05 0.34 -0.51 4.44 4.43 1xqjA1 PRO 184 HB2 0.05 0.05 -0.12 -0.04 2.28 2.22 1xqjA1 PRO 184 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1xqjA1 PRO 184 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 1xqjA1 PRO 184 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 1xqjA1 PRO 184 HD2 0.05 0.13 0.22 -0.04 3.68 4.04 1xqjA1 PRO 184 HD3 0.05 0.09 0.13 -0.04 3.65 3.87 1xqjA1 PHE 185 H 0.21 0.10 0.09 -0.55 8.34 8.18 1xqjA1 PHE 185 HA 0.10 0.29 0.91 -0.75 4.62 5.16 1xqjA1 PHE 185 HB2 0.12 -0.03 -0.10 -0.04 3.15 3.10 1xqjA1 PHE 185 HB3 0.09 0.03 0.17 -0.04 3.06 3.31 1xqjA1 PHE 185 HD2 0.11 -0.09 -0.20 -0.04 7.28 7.07 1xqjA1 PHE 185 HE2 0.17 0.19 -0.31 -0.04 7.38 7.38 1xqjA1 PHE 185 HZ 0.27 0.07 -0.65 -0.04 7.32 6.97 1xqjA1 ARG 186 H -0.30 0.52 0.24 -0.55 8.46 8.37 1xqjA1 ARG 186 HA -0.05 0.05 0.62 -0.75 4.34 4.21 1xqjA1 ARG 186 HB2 -0.16 0.07 0.25 -0.04 1.90 2.02 1xqjA1 ARG 186 HB3 -0.10 0.04 0.04 -0.04 1.80 1.73 1xqjA1 ARG 186 HG2 -0.04 -0.05 -0.11 -0.04 1.67 1.43 1xqjA1 ARG 186 HG3 -0.06 -0.04 -0.00 -0.04 1.67 1.53 1xqjA1 ARG 186 HD2 -0.07 0.32 -0.00 -0.04 3.22 3.43 1xqjA1 ARG 186 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.08 1xqjA1 VAL 187 H 0.02 0.57 0.50 -0.55 8.24 8.78 1xqjA1 VAL 187 HA 0.12 0.29 0.87 -0.75 4.13 4.65 1xqjA1 VAL 187 HB 0.06 -0.05 0.12 -0.04 2.12 2.21 1xqjA1 VAL 187 HG13 0.18 0.06 0.05 -0.04 0.97 1.22 1xqjA1 VAL 187 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 1xqjA1 ASN 188 H -0.01 0.32 0.23 -0.55 8.53 8.53 1xqjA1 ASN 188 HA -0.00 0.35 0.44 -0.75 4.76 4.79 1xqjA1 ASN 188 HB2 -0.00 -0.08 0.20 -0.04 2.88 2.95 1xqjA1 ASN 188 HB3 0.01 0.18 0.01 -0.04 2.79 2.95 1xqjA1 ASN 188 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1xqjA1 ASN 188 HD22 0.01 0.15 -0.16 -0.04 7.74 7.70 1xqjA1 LYS 189 H -0.02 0.21 0.15 -0.55 8.42 8.21 1xqjA1 LYS 189 HA -0.05 0.10 0.40 -0.75 4.32 4.02 1xqjA1 LYS 189 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.86 1xqjA1 LYS 189 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 1xqjA1 LYS 189 HG2 -0.04 0.23 0.13 -0.04 1.46 1.75 1xqjA1 LYS 189 HG3 -0.02 0.09 0.13 -0.04 1.46 1.62 1xqjA1 LYS 189 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1xqjA1 LYS 189 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1xqjA1 LYS 189 HE2 -0.02 0.10 0.09 -0.04 2.99 3.11 1xqjA1 LYS 189 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1xqjA1 THR 190 H -0.01 -0.10 -0.22 -0.55 8.28 7.40 1xqjA1 THR 190 HA -0.02 0.32 1.11 -0.75 4.39 5.05 1xqjA1 THR 190 HB -0.00 0.00 0.06 -0.04 4.32 4.33 1xqjA1 THR 190 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1xqjA1 ASP 191 H -0.00 -0.06 0.02 -0.55 8.40 7.82 1xqjA1 ASP 191 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1xqjA1 ASP 191 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 1xqjA1 ASP 191 HB3 0.02 0.09 0.05 -0.04 2.70 2.82 1xqjA1 THR 192 H 0.03 0.20 0.25 -0.55 8.28 8.21 1xqjA1 THR 192 HA 0.07 0.33 0.98 -0.75 4.39 5.01 1xqjA1 THR 192 HB 0.08 -0.17 -0.11 -0.04 4.32 4.07 1xqjA1 THR 192 HG23 0.01 0.02 -0.39 -0.04 1.22 0.81 1xqjA1 LYS 193 H 0.17 0.50 0.30 -0.55 8.42 8.84 1xqjA1 LYS 193 HA 0.06 0.12 0.86 -0.75 4.32 4.61 1xqjA1 LYS 193 HB2 0.11 0.04 0.15 -0.04 1.87 2.13 1xqjA1 LYS 193 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1xqjA1 LYS 193 HG2 0.04 -0.00 0.04 -0.04 1.46 1.49 1xqjA1 LYS 193 HG3 0.06 -0.08 -0.43 -0.04 1.46 0.98 1xqjA1 LYS 193 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1xqjA1 LYS 193 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1xqjA1 LYS 193 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xqjA1 LYS 193 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1xqjA1 PRO 194 HA 0.08 0.06 0.30 -0.51 4.44 4.37 1xqjA1 PRO 194 HB2 0.04 0.00 0.02 -0.04 2.28 2.31 1xqjA1 PRO 194 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 1xqjA1 PRO 194 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1xqjA1 PRO 194 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1xqjA1 PRO 194 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1xqjA1 PRO 194 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 1xqjA1 VAL 195 H 0.08 0.32 0.37 -0.55 8.24 8.47 1xqjA1 VAL 195 HA 0.06 0.06 0.53 -0.75 4.13 4.03 1xqjA1 VAL 195 HB 0.11 0.19 -0.17 -0.04 2.12 2.22 1xqjA1 VAL 195 HG13 0.20 0.05 -0.27 -0.04 0.97 0.91 1xqjA1 VAL 195 HG23 0.04 -0.06 0.07 -0.04 0.95 0.97 1xqjA1 GLN 196 H 0.05 0.24 0.13 -0.55 8.47 8.35 1xqjA1 GLN 196 HA 0.03 0.16 0.77 -0.75 4.36 4.58 1xqjA1 GLN 196 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 1xqjA1 GLN 196 HB3 0.02 -0.01 0.24 -0.04 2.02 2.22 1xqjA1 GLN 196 HG2 -0.00 -0.04 -0.07 -0.04 2.40 2.25 1xqjA1 GLN 196 HG3 0.01 0.07 -0.21 -0.04 2.39 2.22 1xqjA1 GLN 196 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1xqjA1 GLN 196 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1xqjA1 MET 197 H 0.04 0.51 0.10 -0.55 8.47 8.58 1xqjA1 MET 197 HA 0.01 0.08 0.51 -0.75 4.52 4.37 1xqjA1 MET 197 HB2 0.05 0.16 0.11 -0.04 2.15 2.43 1xqjA1 MET 197 HB3 0.04 0.02 -0.21 -0.04 2.03 1.83 1xqjA1 MET 197 HG2 0.12 -0.04 -0.23 -0.04 2.63 2.43 1xqjA1 MET 197 HG3 0.09 0.02 -0.16 -0.04 2.56 2.47 1xqjA1 MET 197 HE3 0.34 0.07 -0.12 -0.04 2.10 2.35 1xqjA1 MET 198 H -0.11 0.80 0.31 -0.55 8.47 8.92 1xqjA1 MET 198 HA -0.05 0.01 0.66 -0.75 4.52 4.39 1xqjA1 MET 198 HB2 -0.79 0.03 0.04 -0.04 2.15 1.39 1xqjA1 MET 198 HB3 -0.72 -0.06 -0.07 -0.04 2.03 1.15 1xqjA1 MET 198 HG2 -0.17 -0.08 -0.14 -0.04 2.63 2.20 1xqjA1 MET 198 HG3 -0.21 0.11 -0.06 -0.04 2.56 2.35 1xqjA1 MET 198 HE3 -0.29 0.03 -0.29 -0.04 2.10 1.51 1xqjA1 ASN 199 H 0.15 0.15 0.01 -0.55 8.53 8.29 1xqjA1 ASN 199 HA 0.18 0.42 1.25 -0.75 4.76 5.85 1xqjA1 ASN 199 HB2 0.07 0.05 0.04 -0.04 2.88 3.00 1xqjA1 ASN 199 HB3 0.06 -0.03 -0.02 -0.04 2.79 2.76 1xqjA1 ASN 199 HD21 0.04 -0.03 -0.14 -0.04 7.03 6.85 1xqjA1 ASN 199 HD22 0.04 0.37 0.06 -0.04 7.74 8.17 1xqjA1 MET 200 H 0.07 0.83 0.32 -0.55 8.47 9.13 1xqjA1 MET 200 HA -0.02 0.01 0.48 -0.75 4.52 4.23 1xqjA1 MET 200 HB2 -0.20 -0.02 0.10 -0.04 2.15 2.00 1xqjA1 MET 200 HB3 -0.31 0.00 -0.38 -0.04 2.03 1.30 1xqjA1 MET 200 HG2 -0.34 -0.01 -0.17 -0.04 2.63 2.07 1xqjA1 MET 200 HG3 -0.14 -0.06 -0.54 -0.04 2.56 1.78 1xqjA1 MET 200 HE3 -0.23 0.01 -0.11 -0.04 2.10 1.72 1xqjA1 GLU 201 H -0.06 0.19 0.10 -0.55 8.60 8.28 1xqjA1 GLU 201 HA -0.02 0.37 1.14 -0.75 4.29 5.03 1xqjA1 GLU 201 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 1xqjA1 GLU 201 HB3 -0.04 -0.07 0.19 -0.04 1.99 2.03 1xqjA1 GLU 201 HG2 -0.05 -0.06 -0.22 -0.04 2.34 1.97 1xqjA1 GLU 201 HG3 -0.03 0.17 -0.19 -0.04 2.34 2.25 1xqjA1 ALA 202 H -0.05 0.37 0.17 -0.55 8.40 8.35 1xqjA1 ALA 202 HA -0.20 0.12 0.74 -0.75 4.34 4.25 1xqjA1 ALA 202 HB3 -0.42 0.00 -0.07 -0.04 1.41 0.88 1xqjA1 THR 203 H -0.41 0.13 0.16 -0.55 8.28 7.62 1xqjA1 THR 203 HA -0.20 0.33 0.93 -0.75 4.39 4.69 1xqjA1 THR 203 HB -0.23 -0.01 0.15 -0.04 4.32 4.19 1xqjA1 THR 203 HG23 -0.10 -0.01 -0.13 -0.04 1.22 0.93 1xqjA1 PHE 204 H -0.05 0.59 0.42 -0.55 8.34 8.76 1xqjA1 PHE 204 HA -0.09 0.11 0.81 -0.75 4.62 4.69 1xqjA1 PHE 204 HB2 -0.10 -0.04 -0.02 -0.04 3.15 2.95 1xqjA1 PHE 204 HB3 -0.12 0.18 0.10 -0.04 3.06 3.17 1xqjA1 PHE 204 HD2 -0.16 0.03 0.02 -0.04 7.28 7.13 1xqjA1 PHE 204 HE2 -0.28 -0.04 -0.06 -0.04 7.38 6.95 1xqjA1 PHE 204 HZ -0.48 0.04 -0.11 -0.04 7.32 6.73 1xqjA1 SER 205 H 0.09 0.16 0.21 -0.55 8.46 8.37 1xqjA1 SER 205 HA 0.04 0.10 0.41 -0.75 4.49 4.28 1xqjA1 SER 205 HB2 0.04 0.16 -0.13 -0.04 3.95 3.98 1xqjA1 SER 205 HB3 0.03 -0.08 0.10 -0.04 3.93 3.95 1xqjA1 MET 206 H 0.04 0.60 0.11 -0.55 8.47 8.68 1xqjA1 MET 206 HA 0.05 0.00 0.31 -0.75 4.52 4.13 1xqjA1 MET 206 HB2 0.02 0.30 0.34 -0.04 2.15 2.76 1xqjA1 MET 206 HB3 0.03 0.09 -0.05 -0.04 2.03 2.06 1xqjA1 MET 206 HG2 0.05 0.03 -0.28 -0.04 2.63 2.38 1xqjA1 MET 206 HG3 0.03 -0.03 -0.33 -0.04 2.56 2.20 1xqjA1 MET 206 HE3 0.02 0.03 -0.11 -0.04 2.10 1.99 1xqjA1 GLY 207 H 0.02 0.52 0.33 -0.55 8.43 8.76 1xqjA1 GLY 207 HA2 -0.00 0.08 0.60 -0.51 4.01 4.17 1xqjA1 GLY 207 HA3 0.01 0.08 0.37 -0.51 4.01 3.97 1xqjA1 ASN 208 H -0.02 0.19 0.25 -0.55 8.53 8.40 1xqjA1 ASN 208 HA -0.04 0.29 1.20 -0.75 4.76 5.45 1xqjA1 ASN 208 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.88 1xqjA1 ASN 208 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.74 1xqjA1 ASN 208 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 1xqjA1 ASN 208 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.62 1xqjA1 ILE 209 H -0.09 0.90 0.17 -0.55 8.25 8.68 1xqjA1 ILE 209 HA -0.06 0.20 0.93 -0.75 4.18 4.50 1xqjA1 ILE 209 HB -0.33 -0.02 0.05 -0.04 1.89 1.55 1xqjA1 ILE 209 HG12 -0.06 0.10 -0.23 -0.04 1.49 1.27 1xqjA1 ILE 209 HG13 -0.10 -0.04 -0.45 -0.04 1.21 0.58 1xqjA1 ILE 209 HG23 -0.37 -0.05 -0.04 -0.04 0.93 0.44 1xqjA1 ILE 209 HD13 -0.28 0.05 -0.14 -0.04 0.88 0.47 1xqjA1 ASP 210 H -0.03 0.32 -0.06 -0.55 8.40 8.08 1xqjA1 ASP 210 HA -0.04 0.06 0.42 -0.75 4.63 4.32 1xqjA1 ASP 210 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.68 1xqjA1 ASP 210 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1xqjA1 SER 211 H -0.03 0.04 -0.49 -0.55 8.46 7.44 1xqjA1 SER 211 HA 0.02 0.10 0.41 -0.75 4.49 4.27 1xqjA1 SER 211 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 1xqjA1 SER 211 HB3 0.04 -0.02 -0.00 -0.04 3.93 3.91 1xqjA1 ILE 212 H -0.15 0.25 -0.16 -0.55 8.25 7.63 1xqjA1 ILE 212 HA -0.05 0.19 0.73 -0.75 4.18 4.30 1xqjA1 ILE 212 HB -0.21 -0.03 0.03 -0.04 1.89 1.63 1xqjA1 ILE 212 HG12 -0.51 -0.07 -0.04 -0.04 1.49 0.83 1xqjA1 ILE 212 HG13 -0.40 0.02 -0.28 -0.04 1.21 0.51 1xqjA1 ILE 212 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1xqjA1 ILE 212 HD13 -1.71 0.00 -0.13 -0.04 0.88 -1.00 1xqjA1 ASN 213 H -0.07 0.12 -0.55 -0.55 8.53 7.49 1xqjA1 ASN 213 HA -0.05 -0.05 0.31 -0.75 4.76 4.22 1xqjA1 ASN 213 HB2 -0.03 0.06 -0.03 -0.04 2.88 2.84 1xqjA1 ASN 213 HB3 -0.03 0.08 0.01 -0.04 2.79 2.81 1xqjA1 ASN 213 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1xqjA1 ASN 213 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 1xqjA1 SER 214 H -0.12 0.29 -0.05 -0.55 8.46 8.04 1xqjA1 SER 214 HA -0.04 0.08 0.96 -0.75 4.49 4.74 1xqjA1 SER 214 HB2 -0.23 -0.12 -0.21 -0.04 3.95 3.35 1xqjA1 SER 214 HB3 -0.09 0.20 -0.13 -0.04 3.93 3.86 1xqjA1 LYS 215 H -0.04 0.93 0.34 -0.55 8.42 9.10 1xqjA1 LYS 215 HA -0.04 0.14 1.03 -0.75 4.32 4.70 1xqjA1 LYS 215 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1xqjA1 LYS 215 HB3 -0.02 0.06 0.03 -0.04 1.79 1.81 1xqjA1 LYS 215 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 1xqjA1 LYS 215 HG3 -0.01 -0.09 -0.24 -0.04 1.46 1.08 1xqjA1 LYS 215 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1xqjA1 LYS 215 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1xqjA1 LYS 215 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.88 1xqjA1 LYS 215 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1xqjA1 ILE 216 H -0.01 0.50 0.34 -0.55 8.25 8.54 1xqjA1 ILE 216 HA 0.03 0.29 0.99 -0.75 4.18 4.73 1xqjA1 ILE 216 HB 0.02 -0.06 -0.10 -0.04 1.89 1.71 1xqjA1 ILE 216 HG12 0.15 0.20 -0.07 -0.04 1.49 1.73 1xqjA1 ILE 216 HG13 0.19 -0.04 -0.12 -0.04 1.21 1.20 1xqjA1 ILE 216 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1xqjA1 ILE 216 HD13 0.15 0.01 -0.24 -0.04 0.88 0.76 1xqjA1 ILE 217 H 0.06 0.42 0.26 -0.55 8.25 8.45 1xqjA1 ILE 217 HA 0.01 0.14 0.70 -0.75 4.18 4.27 1xqjA1 ILE 217 HB -0.07 0.04 -0.19 -0.04 1.89 1.63 1xqjA1 ILE 217 HG12 -0.25 -0.02 -0.26 -0.04 1.49 0.92 1xqjA1 ILE 217 HG13 -0.05 0.25 0.10 -0.04 1.21 1.47 1xqjA1 ILE 217 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.66 1xqjA1 ILE 217 HD13 -0.24 -0.03 -0.14 -0.04 0.88 0.43 1xqjA1 GLU 218 H -0.07 0.50 0.18 -0.55 8.60 8.67 1xqjA1 GLU 218 HA -0.51 0.22 1.01 -0.75 4.29 4.26 1xqjA1 GLU 218 HB2 -0.27 0.02 -0.11 -0.04 2.09 1.69 1xqjA1 GLU 218 HB3 -0.11 -0.03 0.13 -0.04 1.99 1.94 1xqjA1 GLU 218 HG2 -0.34 -0.02 -0.39 -0.04 2.34 1.55 1xqjA1 GLU 218 HG3 -1.24 -0.02 -0.20 -0.04 2.34 0.84 1xqjA1 LEU 219 H -0.32 0.72 0.19 -0.55 8.37 8.42 1xqjA1 LEU 219 HA -0.31 0.18 0.88 -0.75 4.35 4.34 1xqjA1 LEU 219 HB2 -0.20 -0.02 0.23 -0.04 1.64 1.62 1xqjA1 LEU 219 HB3 -0.80 0.02 0.04 -0.04 1.64 0.86 1xqjA1 LEU 219 HG -0.41 -0.03 -0.24 -0.04 1.64 0.91 1xqjA1 LEU 219 HD13 -0.43 0.00 -0.09 -0.04 0.93 0.37 1xqjA1 LEU 219 HD23 -1.18 0.03 -0.13 -0.04 0.89 -0.43 1xqjA1 PRO 220 HA -0.05 0.02 0.72 -0.51 4.44 4.63 1xqjA1 PRO 220 HB2 0.09 0.04 0.06 -0.04 2.28 2.43 1xqjA1 PRO 220 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1xqjA1 PRO 220 HG2 0.10 -0.08 0.13 -0.04 2.03 2.14 1xqjA1 PRO 220 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1xqjA1 PRO 220 HD2 0.12 0.11 0.29 -0.04 3.68 4.16 1xqjA1 PRO 220 HD3 -0.01 0.22 -0.01 -0.04 3.65 3.81 1xqjA1 PHE 221 H 0.23 0.73 0.41 -0.55 8.34 9.15 1xqjA1 PHE 221 HA 0.35 0.03 0.66 -0.75 4.62 4.91 1xqjA1 PHE 221 HB2 0.21 0.01 0.12 -0.04 3.15 3.44 1xqjA1 PHE 221 HB3 0.18 0.10 0.15 -0.04 3.06 3.44 1xqjA1 PHE 221 HD2 -0.22 0.02 -0.42 -0.04 7.28 6.62 1xqjA1 PHE 221 HE2 -0.83 -0.00 -0.23 -0.04 7.38 6.27 1xqjA1 PHE 221 HZ -0.23 0.02 -0.14 -0.04 7.32 6.93 1xqjA1 GLN 222 H 0.50 0.72 0.07 -0.55 8.47 9.21 1xqjA1 GLN 222 HA 0.30 -0.08 0.32 -0.75 4.36 4.14 1xqjA1 GLN 222 HB2 0.27 0.19 0.00 -0.04 2.15 2.57 1xqjA1 GLN 222 HB3 0.38 -0.03 0.08 -0.04 2.02 2.41 1xqjA1 GLN 222 HG2 0.57 -0.01 -0.17 -0.04 2.40 2.74 1xqjA1 GLN 222 HG3 0.28 -0.07 0.05 -0.04 2.39 2.60 1xqjA1 GLN 222 HE21 0.05 0.01 -0.02 -0.04 6.97 6.96 1xqjA1 GLN 222 HE22 0.10 0.01 -0.05 -0.04 7.69 7.71 1xqjA1 ASN 223 H 0.19 0.11 0.22 -0.55 8.53 8.50 1xqjA1 ASN 223 HA 0.04 0.02 0.37 -0.75 4.76 4.43 1xqjA1 ASN 223 HB2 0.32 0.19 -0.32 -0.04 2.88 3.03 1xqjA1 ASN 223 HB3 -0.21 -0.02 0.24 -0.04 2.79 2.76 1xqjA1 ASN 223 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.92 1xqjA1 ASN 223 HD22 -0.13 0.01 0.04 -0.04 7.74 7.61 1xqjA1 LYS 224 H 0.17 0.42 -0.15 -0.55 8.42 8.31 1xqjA1 LYS 224 HA 0.16 0.07 0.25 -0.75 4.32 4.04 1xqjA1 LYS 224 HB2 -0.05 0.09 -0.27 -0.04 1.87 1.60 1xqjA1 LYS 224 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 1xqjA1 LYS 224 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 1xqjA1 LYS 224 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1xqjA1 LYS 224 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1xqjA1 LYS 224 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 1xqjA1 LYS 224 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1xqjA1 LYS 224 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xqjA1 HIS 225 H 0.25 0.25 -0.53 -0.55 8.41 7.83 1xqjA1 HIS 225 HA 0.14 0.03 0.51 -0.75 4.63 4.56 1xqjA1 HIS 225 HB2 0.46 0.02 0.06 -0.04 3.26 3.76 1xqjA1 HIS 225 HB3 0.30 -0.07 0.01 -0.04 3.20 3.40 1xqjA1 HIS 225 HD2 -0.05 0.10 0.03 -0.04 6.97 7.02 1xqjA1 HIS 225 HE1 -0.10 -0.04 0.02 -0.04 7.75 7.58 1xqjA1 LEU 226 H 0.55 0.18 -0.07 -0.55 8.37 8.48 1xqjA1 LEU 226 HA 0.26 0.22 1.00 -0.75 4.35 5.08 1xqjA1 LEU 226 HB2 0.09 -0.05 -0.00 -0.04 1.64 1.64 1xqjA1 LEU 226 HB3 0.18 0.04 -0.11 -0.04 1.64 1.71 1xqjA1 LEU 226 HG 0.23 -0.04 -0.24 -0.04 1.64 1.55 1xqjA1 LEU 226 HD13 -0.62 0.00 -0.14 -0.04 0.93 0.14 1xqjA1 LEU 226 HD23 0.14 0.01 -0.09 -0.04 0.89 0.92 1xqjA1 SER 227 H 0.23 0.64 0.29 -0.55 8.46 9.07 1xqjA1 SER 227 HA -0.00 0.08 0.95 -0.75 4.49 4.76 1xqjA1 SER 227 HB2 0.01 0.01 -0.04 -0.04 3.95 3.88 1xqjA1 SER 227 HB3 -0.36 0.01 -0.20 -0.04 3.93 3.34 1xqjA1 MET 228 H -0.19 0.67 0.14 -0.55 8.47 8.55 1xqjA1 MET 228 HA 0.23 0.25 1.16 -0.75 4.52 5.40 1xqjA1 MET 228 HB2 0.29 -0.05 -0.03 -0.04 2.15 2.32 1xqjA1 MET 228 HB3 0.09 0.04 0.17 -0.04 2.03 2.30 1xqjA1 MET 228 HG2 0.22 0.04 -0.42 -0.04 2.63 2.44 1xqjA1 MET 228 HG3 0.34 -0.03 -0.21 -0.04 2.56 2.61 1xqjA1 MET 228 HE3 0.16 -0.01 -0.16 -0.04 2.10 2.05 1xqjA1 PHE 229 H 0.38 0.55 0.32 -0.55 8.34 9.04 1xqjA1 PHE 229 HA 0.03 0.35 1.05 -0.75 4.62 5.29 1xqjA1 PHE 229 HB2 0.03 -0.07 0.19 -0.04 3.15 3.27 1xqjA1 PHE 229 HB3 0.04 0.04 -0.04 -0.04 3.06 3.06 1xqjA1 PHE 229 HD2 0.04 0.02 -0.12 -0.04 7.28 7.18 1xqjA1 PHE 229 HE2 0.04 -0.04 -0.17 -0.04 7.38 7.17 1xqjA1 PHE 229 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 1xqjA1 ILE 230 H 0.02 0.43 0.29 -0.55 8.25 8.44 1xqjA1 ILE 230 HA 0.20 0.19 0.94 -0.75 4.18 4.76 1xqjA1 ILE 230 HB -0.15 -0.05 0.07 -0.04 1.89 1.72 1xqjA1 ILE 230 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 1xqjA1 ILE 230 HG13 -0.04 -0.03 -0.20 -0.04 1.21 0.90 1xqjA1 ILE 230 HG23 -0.36 0.01 -0.30 -0.04 0.93 0.24 1xqjA1 ILE 230 HD13 -0.39 0.00 -0.10 -0.04 0.88 0.35 1xqjA1 LEU 231 H 0.21 0.84 0.34 -0.55 8.37 9.21 1xqjA1 LEU 231 HA 0.04 0.22 0.97 -0.75 4.35 4.82 1xqjA1 LEU 231 HB2 0.13 -0.02 -0.09 -0.04 1.64 1.62 1xqjA1 LEU 231 HB3 0.15 -0.03 0.18 -0.04 1.64 1.90 1xqjA1 LEU 231 HG -0.00 -0.04 -0.16 -0.04 1.64 1.39 1xqjA1 LEU 231 HD13 -0.14 0.03 -0.17 -0.04 0.93 0.61 1xqjA1 LEU 231 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.76 1xqjA1 LEU 232 H -0.01 0.62 0.25 -0.55 8.37 8.68 1xqjA1 LEU 232 HA 0.10 0.22 0.98 -0.75 4.35 4.90 1xqjA1 LEU 232 HB2 -0.10 -0.04 -0.11 -0.04 1.64 1.34 1xqjA1 LEU 232 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 1xqjA1 LEU 232 HG -0.03 0.35 -0.26 -0.04 1.64 1.66 1xqjA1 LEU 232 HD13 -0.58 0.01 -0.04 -0.04 0.93 0.27 1xqjA1 LEU 232 HD23 -0.10 -0.02 -0.23 -0.04 0.89 0.50 1xqjA1 PRO 233 HA 0.02 0.07 0.66 -0.51 4.44 4.67 1xqjA1 PRO 233 HB2 0.16 0.02 -0.02 -0.04 2.28 2.39 1xqjA1 PRO 233 HB3 0.05 0.07 0.20 -0.04 2.02 2.30 1xqjA1 PRO 233 HG2 0.14 0.06 -0.06 -0.04 2.03 2.12 1xqjA1 PRO 233 HG3 0.06 -0.07 0.02 -0.04 2.03 2.00 1xqjA1 PRO 233 HD2 0.21 0.26 0.19 -0.04 3.68 4.30 1xqjA1 PRO 233 HD3 0.14 0.14 0.29 -0.04 3.65 4.18 1xqjA1 LYS 234 H 0.02 0.61 0.40 -0.55 8.42 8.89 1xqjA1 LYS 234 HA 0.06 0.07 0.42 -0.75 4.32 4.13 1xqjA1 LYS 234 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1xqjA1 LYS 234 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 1xqjA1 LYS 234 HG2 0.01 0.03 -0.10 -0.04 1.46 1.35 1xqjA1 LYS 234 HG3 -0.01 -0.04 -0.31 -0.04 1.46 1.06 1xqjA1 LYS 234 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1xqjA1 LYS 234 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1xqjA1 LYS 234 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1xqjA1 LYS 234 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 1xqjA1 ASP 235 H -0.01 0.20 -0.03 -0.55 8.40 8.02 1xqjA1 ASP 235 HA -0.27 0.19 0.47 -0.75 4.63 4.27 1xqjA1 ASP 235 HB2 -0.05 0.04 -0.30 -0.04 2.71 2.36 1xqjA1 ASP 235 HB3 -0.06 -0.06 -0.15 -0.04 2.70 2.39 1xqjA1 VAL 236 H -0.26 0.19 0.07 -0.55 8.24 7.69 1xqjA1 VAL 236 HA -0.08 0.11 0.61 -0.75 4.13 4.02 1xqjA1 VAL 236 HB -0.12 -0.02 0.16 -0.04 2.12 2.10 1xqjA1 VAL 236 HG13 -0.04 -0.04 -0.25 -0.04 0.97 0.60 1xqjA1 VAL 236 HG23 -0.24 0.06 -0.05 -0.04 0.95 0.67 1xqjA1 GLU 237 H -0.02 0.29 0.17 -0.55 8.60 8.49 1xqjA1 GLU 237 HA -0.03 0.21 1.01 -0.75 4.29 4.73 1xqjA1 GLU 237 HB2 -0.02 0.07 0.12 -0.04 2.09 2.23 1xqjA1 GLU 237 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.04 1xqjA1 GLU 237 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1xqjA1 GLU 237 HG3 -0.04 0.12 -0.36 -0.04 2.34 2.02 1xqjA1 ASP 238 H -0.01 0.42 -0.01 -0.55 8.40 8.24 1xqjA1 ASP 238 HA -0.00 0.09 0.29 -0.75 4.63 4.25 1xqjA1 ASP 238 HB2 0.01 -0.05 0.18 -0.04 2.71 2.80 1xqjA1 ASP 238 HB3 0.01 0.39 0.33 -0.04 2.70 3.39 1xqjA1 GLU 239 H 0.00 0.16 0.12 -0.55 8.60 8.34 1xqjA1 GLU 239 HA -0.00 0.14 0.47 -0.75 4.29 4.14 1xqjA1 GLU 239 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1xqjA1 GLU 239 HB3 -0.00 0.05 0.21 -0.04 1.99 2.20 1xqjA1 GLU 239 HG2 0.00 -0.05 0.09 -0.04 2.34 2.34 1xqjA1 GLU 239 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1xqjA1 SER 240 H 0.01 -0.05 -0.67 -0.55 8.46 7.20 1xqjA1 SER 240 HA 0.00 0.26 0.86 -0.75 4.49 4.86 1xqjA1 SER 240 HB2 0.01 0.14 0.20 -0.04 3.95 4.25 1xqjA1 SER 240 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 1xqjA1 THR 241 H 0.02 0.12 0.17 -0.55 8.28 8.05 1xqjA1 THR 241 HA 0.04 0.44 0.53 -0.75 4.39 4.64 1xqjA1 THR 241 HB 0.06 0.10 0.07 -0.04 4.32 4.51 1xqjA1 THR 241 HG23 0.02 0.06 0.16 -0.04 1.22 1.42 1xqjA1 GLY 242 H 0.04 -0.10 -0.07 -0.55 8.43 7.75 1xqjA1 GLY 242 HA2 0.02 -0.08 0.17 -0.51 4.01 3.62 1xqjA1 GLY 242 HA3 0.05 0.39 0.86 -0.51 4.01 4.79 1xqjA1 LEU 243 H 0.07 0.09 -0.07 -0.55 8.37 7.91 1xqjA1 LEU 243 HA 0.09 0.25 0.73 -0.75 4.35 4.66 1xqjA1 LEU 243 HB2 0.11 0.04 -0.06 -0.04 1.64 1.69 1xqjA1 LEU 243 HB3 0.15 -0.02 0.06 -0.04 1.64 1.78 1xqjA1 LEU 243 HG 0.12 -0.02 -0.32 -0.04 1.64 1.38 1xqjA1 LEU 243 HD13 0.14 0.02 -0.25 -0.04 0.93 0.80 1xqjA1 LEU 243 HD23 0.16 0.09 -0.28 -0.04 0.89 0.81 1xqjA1 GLU 244 H 0.05 -0.02 -0.27 -0.55 8.60 7.81 1xqjA1 GLU 244 HA 0.05 0.14 0.32 -0.75 4.29 4.05 1xqjA1 GLU 244 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1xqjA1 GLU 244 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 1xqjA1 GLU 244 HG2 0.02 0.12 0.02 -0.04 2.34 2.47 1xqjA1 GLU 244 HG3 0.03 -0.18 0.03 -0.04 2.34 2.18 1xqjA1 LYS 245 H 0.05 0.16 -0.25 -0.55 8.42 7.82 1xqjA1 LYS 245 HA 0.06 0.11 0.49 -0.75 4.32 4.23 1xqjA1 LYS 245 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1xqjA1 LYS 245 HB3 0.03 0.08 0.05 -0.04 1.79 1.90 1xqjA1 LYS 245 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 1xqjA1 LYS 245 HG3 0.06 -0.05 0.06 -0.04 1.46 1.49 1xqjA1 LYS 245 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 1xqjA1 LYS 245 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1xqjA1 LYS 245 HE2 0.04 0.13 0.08 -0.04 2.99 3.19 1xqjA1 LYS 245 HE3 0.04 -0.07 0.02 -0.04 2.99 2.95 1xqjA1 ILE 246 H 0.07 0.11 -0.22 -0.55 8.25 7.66 1xqjA1 ILE 246 HA 0.14 0.05 0.34 -0.75 4.18 3.95 1xqjA1 ILE 246 HB 0.14 0.05 0.11 -0.04 1.89 2.15 1xqjA1 ILE 246 HG12 -0.17 -0.01 -0.03 -0.04 1.49 1.24 1xqjA1 ILE 246 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 1xqjA1 ILE 246 HG23 0.22 0.00 -0.21 -0.04 0.93 0.91 1xqjA1 ILE 246 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1xqjA1 GLU 247 H 0.16 0.64 -0.09 -0.55 8.60 8.75 1xqjA1 GLU 247 HA 0.25 0.01 0.25 -0.75 4.29 4.05 1xqjA1 GLU 247 HB2 0.10 0.05 -0.02 -0.04 2.09 2.18 1xqjA1 GLU 247 HB3 0.11 -0.00 0.00 -0.04 1.99 2.05 1xqjA1 GLU 247 HG2 0.30 -0.05 -0.05 -0.04 2.34 2.50 1xqjA1 GLU 247 HG3 0.16 0.11 -0.02 -0.04 2.34 2.56 1xqjA1 LYS 248 H 0.13 0.16 -0.78 -0.55 8.42 7.37 1xqjA1 LYS 248 HA 0.07 0.08 0.60 -0.75 4.32 4.31 1xqjA1 LYS 248 HB2 0.06 0.05 0.12 -0.04 1.87 2.07 1xqjA1 LYS 248 HB3 0.09 0.08 0.21 -0.04 1.79 2.12 1xqjA1 LYS 248 HG2 0.06 0.00 -0.18 -0.04 1.46 1.30 1xqjA1 LYS 248 HG3 0.04 -0.04 0.02 -0.04 1.46 1.45 1xqjA1 LYS 248 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.66 1xqjA1 LYS 248 HD3 0.06 0.01 -0.01 -0.04 1.68 1.71 1xqjA1 LYS 248 HE2 0.04 0.00 -0.06 -0.04 2.99 2.94 1xqjA1 LYS 248 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xqjA1 GLN 249 H 0.18 0.56 0.09 -0.55 8.47 8.76 1xqjA1 GLN 249 HA 0.12 0.03 0.39 -0.75 4.36 4.15 1xqjA1 GLN 249 HB2 0.38 0.06 0.05 -0.04 2.15 2.60 1xqjA1 GLN 249 HB3 0.33 -0.11 0.12 -0.04 2.02 2.31 1xqjA1 GLN 249 HG2 0.12 -0.04 -0.01 -0.04 2.40 2.44 1xqjA1 GLN 249 HG3 0.13 0.09 0.06 -0.04 2.39 2.64 1xqjA1 GLN 249 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 1xqjA1 GLN 249 HE22 0.08 -0.02 0.00 -0.04 7.69 7.71 1xqjA1 LEU 250 H 0.19 0.21 -0.89 -0.55 8.37 7.34 1xqjA1 LEU 250 HA -0.27 -0.05 0.59 -0.75 4.35 3.87 1xqjA1 LEU 250 HB2 0.38 0.07 -0.14 -0.04 1.64 1.91 1xqjA1 LEU 250 HB3 0.20 0.10 -0.01 -0.04 1.64 1.89 1xqjA1 LEU 250 HG 0.08 -0.04 -0.39 -0.04 1.64 1.24 1xqjA1 LEU 250 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.75 1xqjA1 LEU 250 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.97 1xqjA1 ASN 251 H -0.36 0.13 0.20 -0.55 8.53 7.95 1xqjA1 ASN 251 HA -0.05 0.20 0.54 -0.75 4.76 4.71 1xqjA1 ASN 251 HB2 -0.07 -0.11 0.13 -0.04 2.88 2.80 1xqjA1 ASN 251 HB3 -0.05 0.27 -0.19 -0.04 2.79 2.78 1xqjA1 ASN 251 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.83 1xqjA1 ASN 251 HD22 -0.05 0.17 -0.30 -0.04 7.74 7.52 1xqjA1 SER 252 H -0.07 0.21 0.14 -0.55 8.46 8.20 1xqjA1 SER 252 HA -0.08 0.17 0.37 -0.75 4.49 4.20 1xqjA1 SER 252 HB2 -0.11 0.09 0.20 -0.04 3.95 4.09 1xqjA1 SER 252 HB3 -0.10 -0.10 0.18 -0.04 3.93 3.86 1xqjA1 GLU 253 H -0.12 0.09 -0.09 -0.55 8.60 7.94 1xqjA1 GLU 253 HA -0.11 0.10 0.34 -0.75 4.29 3.85 1xqjA1 GLU 253 HB2 -0.08 0.02 0.09 -0.04 2.09 2.07 1xqjA1 GLU 253 HB3 -0.12 -0.04 0.06 -0.04 1.99 1.85 1xqjA1 GLU 253 HG2 -0.10 0.01 -0.24 -0.04 2.34 1.97 1xqjA1 GLU 253 HG3 -0.07 0.02 -0.01 -0.04 2.34 2.24 1xqjA1 SER 254 H -0.29 0.07 -0.21 -0.55 8.46 7.49 1xqjA1 SER 254 HA -0.43 0.03 0.38 -0.75 4.49 3.72 1xqjA1 SER 254 HB2 -1.33 0.01 0.03 -0.04 3.95 2.61 1xqjA1 SER 254 HB3 -0.43 0.03 0.11 -0.04 3.93 3.60 1xqjA1 LEU 255 H -0.47 0.63 -0.06 -0.55 8.37 7.92 1xqjA1 LEU 255 HA -0.32 -0.02 0.27 -0.75 4.35 3.52 1xqjA1 LEU 255 HB2 -0.19 0.10 0.06 -0.04 1.64 1.57 1xqjA1 LEU 255 HB3 -0.15 0.09 -0.06 -0.04 1.64 1.48 1xqjA1 LEU 255 HG -0.02 -0.03 -0.07 -0.04 1.64 1.48 1xqjA1 LEU 255 HD13 -0.13 0.01 -0.11 -0.04 0.93 0.65 1xqjA1 LEU 255 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 1xqjA1 SER 256 H -0.21 0.36 -0.45 -0.55 8.46 7.62 1xqjA1 SER 256 HA -0.12 0.03 0.30 -0.75 4.49 3.95 1xqjA1 SER 256 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.84 1xqjA1 SER 256 HB3 -0.12 0.26 0.15 -0.04 3.93 4.19 1xqjA1 GLN 257 H -0.19 0.28 -0.07 -0.55 8.47 7.95 1xqjA1 GLN 257 HA -0.00 -0.02 0.34 -0.75 4.36 3.92 1xqjA1 GLN 257 HB2 -0.20 0.03 0.25 -0.04 2.15 2.19 1xqjA1 GLN 257 HB3 0.12 -0.04 -0.04 -0.04 2.02 2.01 1xqjA1 GLN 257 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 1xqjA1 GLN 257 HG3 -0.03 -0.00 0.00 -0.04 2.39 2.32 1xqjA1 GLN 257 HE21 -0.05 -0.07 -0.10 -0.04 6.97 6.71 1xqjA1 GLN 257 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.57 1xqjA1 TRP 258 H -0.10 0.70 -0.05 -0.55 7.97 7.97 1xqjA1 TRP 258 HA -0.01 -0.04 0.26 -0.75 4.62 4.08 1xqjA1 TRP 258 HB2 -0.03 0.07 -0.04 -0.04 3.23 3.19 1xqjA1 TRP 258 HB3 -0.00 -0.05 -0.12 -0.04 3.23 3.02 1xqjA1 TRP 258 HD1 -0.00 -0.04 -0.14 -0.04 7.22 7.00 1xqjA1 TRP 258 HE1 0.01 -0.05 -0.07 -0.04 10.20 10.05 1xqjA1 TRP 258 HE3 0.02 0.03 -0.15 -0.04 7.59 7.45 1xqjA1 TRP 258 HZ2 0.03 0.01 -0.13 -0.04 7.44 7.31 1xqjA1 TRP 258 HZ3 0.06 0.01 -0.16 -0.04 7.13 6.99 1xqjA1 TRP 258 HH2 0.05 0.12 -0.33 -0.04 7.19 6.99 1xqjA1 THR 259 H 0.03 0.55 -0.36 -0.55 8.28 7.95 1xqjA1 THR 259 HA -0.02 0.13 0.73 -0.75 4.39 4.48 1xqjA1 THR 259 HB -0.91 -0.09 0.09 -0.04 4.32 3.36 1xqjA1 THR 259 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.96 1xqjA1 ASN 260 H 0.02 0.36 -0.47 -0.55 8.53 7.90 1xqjA1 ASN 260 HA -0.06 0.12 0.63 -0.75 4.76 4.70 1xqjA1 ASN 260 HB2 -0.00 0.25 0.09 -0.04 2.88 3.17 1xqjA1 ASN 260 HB3 0.03 -0.04 0.06 -0.04 2.79 2.79 1xqjA1 ASN 260 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 1xqjA1 ASN 260 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 1xqjA1 PRO 261 HA 0.15 0.09 0.43 -0.51 4.44 4.60 1xqjA1 PRO 261 HB2 0.13 0.00 0.03 -0.04 2.28 2.41 1xqjA1 PRO 261 HB3 0.33 0.03 0.01 -0.04 2.02 2.35 1xqjA1 PRO 261 HG2 0.06 0.00 -0.02 -0.04 2.03 2.02 1xqjA1 PRO 261 HG3 0.11 0.05 0.02 -0.04 2.03 2.18 1xqjA1 PRO 261 HD2 -0.01 0.07 0.24 -0.04 3.68 3.93 1xqjA1 PRO 261 HD3 -0.06 0.42 0.21 -0.04 3.65 4.17 1xqjA1 SER 262 H 0.03 0.15 -0.41 -0.55 8.46 7.69 1xqjA1 SER 262 HA 0.03 0.19 0.74 -0.75 4.49 4.70 1xqjA1 SER 262 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1xqjA1 SER 262 HB3 0.02 0.00 0.17 -0.04 3.93 4.07 1xqjA1 THR 263 H 0.04 -0.05 -0.56 -0.55 8.28 7.17 1xqjA1 THR 263 HA 0.02 0.10 0.55 -0.75 4.39 4.31 1xqjA1 THR 263 HB 0.04 0.15 -0.11 -0.04 4.32 4.36 1xqjA1 THR 263 HG23 0.03 -0.02 0.09 -0.04 1.22 1.28 1xqjA1 MET 264 H 0.05 0.00 -0.09 -0.55 8.47 7.89 1xqjA1 MET 264 HA 0.03 0.18 0.96 -0.75 4.52 4.94 1xqjA1 MET 264 HB2 0.05 0.01 -0.20 -0.04 2.15 1.98 1xqjA1 MET 264 HB3 0.06 0.02 -0.30 -0.04 2.03 1.77 1xqjA1 MET 264 HG2 0.09 -0.10 0.08 -0.04 2.63 2.65 1xqjA1 MET 264 HG3 0.09 -0.05 -0.09 -0.04 2.56 2.46 1xqjA1 MET 264 HE3 0.12 -0.02 -0.47 -0.04 2.10 1.69 1xqjA1 ALA 265 H 0.02 0.19 0.22 -0.55 8.40 8.28 1xqjA1 ALA 265 HA 0.02 0.09 0.71 -0.75 4.34 4.40 1xqjA1 ALA 265 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1xqjA1 ASN 266 H 0.01 0.05 0.17 -0.55 8.53 8.21 1xqjA1 ASN 266 HA 0.02 0.12 0.33 -0.75 4.76 4.47 1xqjA1 ASN 266 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 1xqjA1 ASN 266 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.68 1xqjA1 ASN 266 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1xqjA1 ASN 266 HD22 0.01 -0.13 0.08 -0.04 7.74 7.66 1xqjA1 ALA 267 H -0.01 0.26 0.24 -0.55 8.40 8.35 1xqjA1 ALA 267 HA 0.03 0.02 0.52 -0.75 4.34 4.15 1xqjA1 ALA 267 HB3 0.08 0.04 -0.11 -0.04 1.41 1.38 1xqjA1 LYS 268 H -0.02 0.62 0.15 -0.55 8.42 8.62 1xqjA1 LYS 268 HA -0.07 0.03 0.45 -0.75 4.32 3.98 1xqjA1 LYS 268 HB2 -0.06 -0.14 -0.11 -0.04 1.87 1.52 1xqjA1 LYS 268 HB3 -0.06 0.10 0.05 -0.04 1.79 1.85 1xqjA1 LYS 268 HG2 -0.06 -0.09 -0.17 -0.04 1.46 1.10 1xqjA1 LYS 268 HG3 -0.05 0.09 -0.26 -0.04 1.46 1.20 1xqjA1 LYS 268 HD2 -0.07 0.04 -0.23 -0.04 1.69 1.39 1xqjA1 LYS 268 HD3 -0.09 0.09 -0.32 -0.04 1.68 1.32 1xqjA1 LYS 268 HE2 -0.08 -0.06 -0.16 -0.04 2.99 2.65 1xqjA1 LYS 268 HE3 -0.06 -0.11 -0.13 -0.04 2.99 2.65 1xqjA1 VAL 269 H -0.00 0.51 0.36 -0.55 8.24 8.55 1xqjA1 VAL 269 HA 0.02 0.30 0.42 -0.75 4.13 4.11 1xqjA1 VAL 269 HB 0.24 -0.03 -0.01 -0.04 2.12 2.27 1xqjA1 VAL 269 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.58 1xqjA1 VAL 269 HG23 0.11 0.04 -0.11 -0.04 0.95 0.95 1xqjA1 LYS 270 H 0.01 0.22 0.19 -0.55 8.42 8.28 1xqjA1 LYS 270 HA -0.00 0.12 0.74 -0.75 4.32 4.42 1xqjA1 LYS 270 HB2 -0.00 -0.08 0.28 -0.04 1.87 2.03 1xqjA1 LYS 270 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 1xqjA1 LYS 270 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.39 1xqjA1 LYS 270 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1xqjA1 LYS 270 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1xqjA1 LYS 270 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1xqjA1 LYS 270 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 1xqjA1 LYS 270 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xqjA1 LEU 271 H 0.03 0.36 -0.02 -0.55 8.37 8.19 1xqjA1 LEU 271 HA -0.04 0.15 0.58 -0.75 4.35 4.29 1xqjA1 LEU 271 HB2 -0.01 -0.08 -0.03 -0.04 1.64 1.48 1xqjA1 LEU 271 HB3 -0.02 0.05 0.08 -0.04 1.64 1.72 1xqjA1 LEU 271 HG -0.05 0.02 -0.32 -0.04 1.64 1.25 1xqjA1 LEU 271 HD13 -0.33 0.01 -0.09 -0.04 0.93 0.49 1xqjA1 LEU 271 HD23 -0.65 -0.01 -0.15 -0.04 0.89 0.04 1xqjA1 SER 272 H -0.04 0.52 0.28 -0.55 8.46 8.68 1xqjA1 SER 272 HA 0.07 0.50 0.92 -0.75 4.49 5.22 1xqjA1 SER 272 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 1xqjA1 SER 272 HB3 0.04 0.01 -0.07 -0.04 3.93 3.87 1xqjA1 ILE 273 H -0.06 0.35 0.16 -0.55 8.25 8.15 1xqjA1 ILE 273 HA -0.08 0.22 0.91 -0.75 4.18 4.48 1xqjA1 ILE 273 HB -0.14 0.10 0.03 -0.04 1.89 1.83 1xqjA1 ILE 273 HG12 -0.26 -0.04 -0.04 -0.04 1.49 1.11 1xqjA1 ILE 273 HG13 -0.22 0.03 -0.34 -0.04 1.21 0.63 1xqjA1 ILE 273 HG23 -0.21 -0.03 -0.18 -0.04 0.93 0.47 1xqjA1 ILE 273 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.60 1xqjA1 PRO 274 HA 0.01 0.09 0.60 -0.51 4.44 4.64 1xqjA1 PRO 274 HB2 -0.06 0.06 -0.10 -0.04 2.28 2.13 1xqjA1 PRO 274 HB3 0.07 0.03 -0.05 -0.04 2.02 2.02 1xqjA1 PRO 274 HG2 -0.33 -0.04 -0.03 -0.04 2.03 1.59 1xqjA1 PRO 274 HG3 -0.25 0.09 -0.03 -0.04 2.03 1.79 1xqjA1 PRO 274 HD2 -0.00 0.01 0.20 -0.04 3.68 3.85 1xqjA1 PRO 274 HD3 0.16 0.42 0.15 -0.04 3.65 4.34 1xqjA1 LYS 275 H 0.01 0.73 0.37 -0.55 8.42 8.98 1xqjA1 LYS 275 HA -0.08 0.08 0.53 -0.75 4.32 4.10 1xqjA1 LYS 275 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.82 1xqjA1 LYS 275 HB3 -0.00 -0.05 0.23 -0.04 1.79 1.92 1xqjA1 LYS 275 HG2 -0.04 -0.03 -0.09 -0.04 1.46 1.26 1xqjA1 LYS 275 HG3 -0.09 0.09 0.21 -0.04 1.46 1.63 1xqjA1 LYS 275 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1xqjA1 LYS 275 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1xqjA1 LYS 275 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1xqjA1 LYS 275 HE3 -0.05 -0.14 0.07 -0.04 2.99 2.84 1xqjA1 PHE 276 H -0.30 0.36 0.31 -0.55 8.34 8.15 1xqjA1 PHE 276 HA -0.00 0.02 0.55 -0.75 4.62 4.43 1xqjA1 PHE 276 HB2 0.17 0.01 -0.02 -0.04 3.15 3.27 1xqjA1 PHE 276 HB3 -0.04 0.15 -0.43 -0.04 3.06 2.70 1xqjA1 PHE 276 HD2 -0.09 0.15 -0.44 -0.04 7.28 6.86 1xqjA1 PHE 276 HE2 -0.09 0.00 -0.13 -0.04 7.38 7.12 1xqjA1 PHE 276 HZ -0.55 -0.04 -0.16 -0.04 7.32 6.52 1xqjA1 LYS 277 H 0.15 0.23 0.23 -0.55 8.42 8.47 1xqjA1 LYS 277 HA -0.06 0.20 0.91 -0.75 4.32 4.62 1xqjA1 LYS 277 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 1xqjA1 LYS 277 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1xqjA1 LYS 277 HG2 0.02 -0.02 -0.16 -0.04 1.46 1.26 1xqjA1 LYS 277 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.30 1xqjA1 LYS 277 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1xqjA1 LYS 277 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1xqjA1 LYS 277 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1xqjA1 LYS 277 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1xqjA1 VAL 278 H 0.10 0.46 0.19 -0.55 8.24 8.44 1xqjA1 VAL 278 HA 0.17 0.15 0.89 -0.75 4.13 4.58 1xqjA1 VAL 278 HB 0.37 0.00 0.08 -0.04 2.12 2.53 1xqjA1 VAL 278 HG13 0.22 0.00 -0.27 -0.04 0.97 0.89 1xqjA1 VAL 278 HG23 0.39 0.01 -0.16 -0.04 0.95 1.14 1xqjA1 GLU 279 H 0.12 0.27 0.19 -0.55 8.60 8.63 1xqjA1 GLU 279 HA 0.18 0.38 1.13 -0.75 4.29 5.22 1xqjA1 GLU 279 HB2 0.10 -0.04 -0.05 -0.04 2.09 2.05 1xqjA1 GLU 279 HB3 0.11 -0.02 0.09 -0.04 1.99 2.13 1xqjA1 GLU 279 HG2 0.21 -0.06 -0.09 -0.04 2.34 2.36 1xqjA1 GLU 279 HG3 0.26 0.07 -0.04 -0.04 2.34 2.60 1xqjA1 LYS 280 H 0.20 0.58 0.32 -0.55 8.42 8.96 1xqjA1 LYS 280 HA 0.11 0.08 0.79 -0.75 4.32 4.55 1xqjA1 LYS 280 HB2 0.19 0.09 0.14 -0.04 1.87 2.26 1xqjA1 LYS 280 HB3 0.12 0.03 0.01 -0.04 1.79 1.91 1xqjA1 LYS 280 HG2 0.15 -0.08 -0.57 -0.04 1.46 0.92 1xqjA1 LYS 280 HG3 0.13 -0.08 -0.19 -0.04 1.46 1.29 1xqjA1 LYS 280 HD2 0.06 -0.01 0.07 -0.04 1.69 1.77 1xqjA1 LYS 280 HD3 0.08 0.22 0.31 -0.04 1.68 2.25 1xqjA1 LYS 280 HE2 0.07 -0.06 -0.08 -0.04 2.99 2.88 1xqjA1 LYS 280 HE3 0.03 0.08 -0.09 -0.04 2.99 2.97 1xqjA1 MET 281 H 0.08 0.16 0.19 -0.55 8.47 8.35 1xqjA1 MET 281 HA 0.09 0.19 0.87 -0.75 4.52 4.91 1xqjA1 MET 281 HB2 0.05 -0.01 0.06 -0.04 2.15 2.21 1xqjA1 MET 281 HB3 0.05 -0.00 0.12 -0.04 2.03 2.16 1xqjA1 MET 281 HG2 0.03 -0.02 -0.22 -0.04 2.63 2.38 1xqjA1 MET 281 HG3 0.03 -0.08 0.01 -0.04 2.56 2.48 1xqjA1 MET 281 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1xqjA1 ILE 282 H 0.09 0.25 0.23 -0.55 8.25 8.28 1xqjA1 ILE 282 HA 0.01 0.13 0.75 -0.75 4.18 4.32 1xqjA1 ILE 282 HB -0.04 -0.06 -0.03 -0.04 1.89 1.72 1xqjA1 ILE 282 HG12 0.14 0.23 0.09 -0.04 1.49 1.90 1xqjA1 ILE 282 HG13 0.00 -0.08 -0.17 -0.04 1.21 0.92 1xqjA1 ILE 282 HG23 0.04 0.03 -0.37 -0.04 0.93 0.59 1xqjA1 ILE 282 HD13 -0.16 -0.01 -0.10 -0.04 0.88 0.57 1xqjA1 ASP 283 H -0.03 0.23 0.09 -0.55 8.40 8.14 1xqjA1 ASP 283 HA -0.00 0.37 0.97 -0.75 4.63 5.22 1xqjA1 ASP 283 HB2 -0.02 0.02 0.11 -0.04 2.71 2.77 1xqjA1 ASP 283 HB3 -0.05 -0.03 0.29 -0.04 2.70 2.86 1xqjA1 PRO 284 HA -0.10 0.07 0.44 -0.51 4.44 4.34 1xqjA1 PRO 284 HB2 -0.02 0.00 -0.03 -0.04 2.28 2.20 1xqjA1 PRO 284 HB3 -0.13 0.08 -0.02 -0.04 2.02 1.91 1xqjA1 PRO 284 HG2 0.05 0.00 -0.08 -0.04 2.03 1.96 1xqjA1 PRO 284 HG3 0.01 0.08 -0.09 -0.04 2.03 2.00 1xqjA1 PRO 284 HD2 0.03 0.35 0.25 -0.04 3.68 4.26 1xqjA1 PRO 284 HD3 -0.01 0.21 -0.28 -0.04 3.65 3.53 1xqjA1 LYS 285 H -0.10 0.11 -0.51 -0.55 8.42 7.37 1xqjA1 LYS 285 HA -0.45 0.07 0.29 -0.75 4.32 3.48 1xqjA1 LYS 285 HB2 -0.22 0.02 0.09 -0.04 1.87 1.72 1xqjA1 LYS 285 HB3 -0.23 -0.06 0.09 -0.04 1.79 1.55 1xqjA1 LYS 285 HG2 -0.57 -0.00 -0.15 -0.04 1.46 0.70 1xqjA1 LYS 285 HG3 -1.29 0.03 0.00 -0.04 1.46 0.17 1xqjA1 LYS 285 HD2 -0.18 0.00 0.07 -0.04 1.69 1.54 1xqjA1 LYS 285 HD3 -0.19 -0.04 0.02 -0.04 1.68 1.43 1xqjA1 LYS 285 HE2 -0.18 -0.06 -0.00 -0.04 2.99 2.71 1xqjA1 LYS 285 HE3 -0.19 0.09 0.05 -0.04 2.99 2.90 1xqjA1 ALA 286 H -0.16 0.19 -0.11 -0.55 8.40 7.76 1xqjA1 ALA 286 HA -0.14 0.05 0.38 -0.75 4.34 3.88 1xqjA1 ALA 286 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1xqjA1 SER 287 H -0.10 0.10 -0.17 -0.55 8.46 7.74 1xqjA1 SER 287 HA -0.08 0.05 0.35 -0.75 4.49 4.06 1xqjA1 SER 287 HB2 -0.11 0.06 0.08 -0.04 3.95 3.94 1xqjA1 SER 287 HB3 -0.13 0.02 -0.01 -0.04 3.93 3.77 1xqjA1 LEU 288 H -0.03 0.80 -0.15 -0.55 8.37 8.44 1xqjA1 LEU 288 HA 0.08 0.01 0.39 -0.75 4.35 4.07 1xqjA1 LEU 288 HB2 0.14 0.19 0.11 -0.04 1.64 2.04 1xqjA1 LEU 288 HB3 0.25 -0.13 -0.03 -0.04 1.64 1.69 1xqjA1 LEU 288 HG 0.08 0.10 -0.05 -0.04 1.64 1.72 1xqjA1 LEU 288 HD13 0.26 -0.04 -0.23 -0.04 0.93 0.89 1xqjA1 LEU 288 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.97 1xqjA1 GLU 289 H -0.04 0.53 -0.09 -0.55 8.60 8.45 1xqjA1 GLU 289 HA 0.09 0.44 0.46 -0.75 4.29 4.52 1xqjA1 GLU 289 HB2 -0.05 0.14 0.20 -0.04 2.09 2.34 1xqjA1 GLU 289 HB3 -0.01 -0.10 0.04 -0.04 1.99 1.88 1xqjA1 GLU 289 HG2 -0.06 -0.02 0.10 -0.04 2.34 2.32 1xqjA1 GLU 289 HG3 -0.22 0.46 0.13 -0.04 2.34 2.67 1xqjA1 ASN 290 H -0.03 0.43 -0.14 -0.55 8.53 8.25 1xqjA1 ASN 290 HA -0.02 -0.02 0.31 -0.75 4.76 4.28 1xqjA1 ASN 290 HB2 -0.03 0.16 0.06 -0.04 2.88 3.02 1xqjA1 ASN 290 HB3 -0.03 -0.05 0.08 -0.04 2.79 2.75 1xqjA1 ASN 290 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.88 1xqjA1 ASN 290 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1xqjA1 LEU 291 H 0.01 0.32 -0.61 -0.55 8.37 7.55 1xqjA1 LEU 291 HA 0.01 0.10 0.66 -0.75 4.35 4.36 1xqjA1 LEU 291 HB2 0.05 0.09 0.17 -0.04 1.64 1.92 1xqjA1 LEU 291 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 1xqjA1 LEU 291 HG 0.00 0.09 -0.08 -0.04 1.64 1.62 1xqjA1 LEU 291 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.80 1xqjA1 LEU 291 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1xqjA1 GLY 292 H 0.01 0.48 -0.06 -0.55 8.43 8.31 1xqjA1 GLY 292 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 1xqjA1 GLY 292 HA3 -0.04 0.11 0.72 -0.51 4.01 4.28 1xqjA1 LEU 293 H 0.03 0.37 0.07 -0.55 8.37 8.29 1xqjA1 LEU 293 HA -0.04 -0.08 0.51 -0.75 4.35 3.98 1xqjA1 LEU 293 HB2 0.22 0.08 -0.09 -0.04 1.64 1.81 1xqjA1 LEU 293 HB3 0.04 -0.10 -0.10 -0.04 1.64 1.45 1xqjA1 LEU 293 HG -0.00 0.09 -0.06 -0.04 1.64 1.63 1xqjA1 LEU 293 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1xqjA1 LEU 293 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 1xqjA1 LYS 294 H -0.10 0.01 0.30 -0.55 8.42 8.08 1xqjA1 LYS 294 HA 0.11 0.25 0.89 -0.75 4.32 4.81 1xqjA1 LYS 294 HB2 -0.32 -0.09 0.12 -0.04 1.87 1.54 1xqjA1 LYS 294 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1xqjA1 LYS 294 HG2 -0.03 0.10 -0.24 -0.04 1.46 1.25 1xqjA1 LYS 294 HG3 -0.10 0.29 -0.25 -0.04 1.46 1.36 1xqjA1 LYS 294 HD2 -0.19 -0.08 0.01 -0.04 1.69 1.39 1xqjA1 LYS 294 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.51 1xqjA1 LYS 294 HE2 -0.09 0.07 0.03 -0.04 2.99 2.96 1xqjA1 LYS 294 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1xqjA1 HIS 295 H -0.19 0.13 0.19 -0.55 8.41 7.99 1xqjA1 HIS 295 HA 0.01 0.10 0.41 -0.75 4.63 4.40 1xqjA1 HIS 295 HB2 -0.08 -0.03 0.03 -0.04 3.26 3.15 1xqjA1 HIS 295 HB3 -0.06 0.07 -0.16 -0.04 3.20 3.00 1xqjA1 HIS 295 HD2 -0.05 -0.08 -0.04 -0.04 6.97 6.75 1xqjA1 HIS 295 HE1 -0.00 0.06 -0.02 -0.04 7.75 7.74 1xqjA1 ILE 296 H -0.07 0.06 -0.16 -0.55 8.25 7.52 1xqjA1 ILE 296 HA -0.06 0.05 0.35 -0.75 4.18 3.76 1xqjA1 ILE 296 HB -0.21 -0.01 0.05 -0.04 1.89 1.68 1xqjA1 ILE 296 HG12 -0.28 0.03 -0.12 -0.04 1.49 1.08 1xqjA1 ILE 296 HG13 0.09 -0.03 0.03 -0.04 1.21 1.26 1xqjA1 ILE 296 HG23 -0.88 0.01 -0.21 -0.04 0.93 -0.19 1xqjA1 ILE 296 HD13 -0.16 0.02 -0.07 -0.04 0.88 0.62 1xqjA1 PHE 297 H 0.03 0.13 -0.45 -0.55 8.34 7.50 1xqjA1 PHE 297 HA 0.06 0.28 0.69 -0.75 4.62 4.90 1xqjA1 PHE 297 HB2 0.03 0.04 -0.03 -0.04 3.15 3.14 1xqjA1 PHE 297 HB3 0.02 0.06 0.04 -0.04 3.06 3.14 1xqjA1 PHE 297 HD2 0.01 0.23 -0.09 -0.04 7.28 7.39 1xqjA1 PHE 297 HE2 0.01 0.02 -0.14 -0.04 7.38 7.23 1xqjA1 PHE 297 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.16 1xqjA1 SER 298 H 0.16 0.12 -0.19 -0.55 8.46 8.00 1xqjA1 SER 298 HA 0.10 0.08 0.49 -0.75 4.49 4.41 1xqjA1 SER 298 HB2 0.13 0.18 0.10 -0.04 3.95 4.32 1xqjA1 SER 298 HB3 0.12 0.01 0.23 -0.04 3.93 4.25 1xqjA1 GLU 299 H 0.06 0.24 0.19 -0.55 8.60 8.54 1xqjA1 GLU 299 HA 0.06 0.12 0.28 -0.75 4.29 3.99 1xqjA1 GLU 299 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 1xqjA1 GLU 299 HB3 0.03 -0.01 0.03 -0.04 1.99 1.99 1xqjA1 GLU 299 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.25 1xqjA1 GLU 299 HG3 0.02 -0.05 -0.21 -0.04 2.34 2.05 1xqjA1 ASP 300 H 0.04 -0.04 -0.43 -0.55 8.40 7.43 1xqjA1 ASP 300 HA 0.01 0.26 0.86 -0.75 4.63 4.99 1xqjA1 ASP 300 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.64 1xqjA1 ASP 300 HB3 -0.00 0.04 0.11 -0.04 2.70 2.80 1xqjA1 THR 301 H 0.02 0.11 -0.19 -0.55 8.28 7.67 1xqjA1 THR 301 HA -0.11 0.23 0.87 -0.75 4.39 4.62 1xqjA1 THR 301 HB -0.04 -0.03 0.00 -0.04 4.32 4.21 1xqjA1 THR 301 HG23 -0.66 -0.01 0.06 -0.04 1.22 0.58 1xqjA1 SER 302 H 0.03 0.33 0.13 -0.55 8.46 8.40 1xqjA1 SER 302 HA -0.05 -0.16 0.36 -0.75 4.49 3.88 1xqjA1 SER 302 HB2 0.36 -0.10 0.05 -0.04 3.95 4.22 1xqjA1 SER 302 HB3 0.15 0.24 0.13 -0.04 3.93 4.41 1xqjA1 ASP 303 H -0.23 0.02 0.20 -0.55 8.40 7.84 1xqjA1 ASP 303 HA -0.05 0.22 0.87 -0.75 4.63 4.91 1xqjA1 ASP 303 HB2 -0.12 0.10 0.17 -0.04 2.71 2.82 1xqjA1 ASP 303 HB3 -0.16 0.11 0.42 -0.04 2.70 3.02 1xqjA1 PHE 304 H 0.14 0.39 -0.08 -0.55 8.34 8.24 1xqjA1 PHE 304 HA -0.08 0.09 0.85 -0.75 4.62 4.73 1xqjA1 PHE 304 HB2 -0.08 0.13 0.06 -0.04 3.15 3.23 1xqjA1 PHE 304 HB3 -0.13 -0.03 0.03 -0.04 3.06 2.89 1xqjA1 PHE 304 HD2 -0.10 0.14 -0.21 -0.04 7.28 7.07 1xqjA1 PHE 304 HE2 -0.09 0.05 -0.04 -0.04 7.38 7.26 1xqjA1 PHE 304 HZ -0.12 -0.00 -0.04 -0.04 7.32 7.12 1xqjA1 SER 305 H -0.03 0.08 -0.33 -0.55 8.46 7.63 1xqjA1 SER 305 HA 0.00 0.15 0.34 -0.75 4.49 4.23 1xqjA1 SER 305 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 1xqjA1 SER 305 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 1xqjA1 GLY 306 H -0.02 0.10 -0.06 -0.55 8.43 7.90 1xqjA1 GLY 306 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1xqjA1 GLY 306 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1xqjA1 MET 307 H -0.06 0.21 -1.08 -0.55 8.47 7.00 1xqjA1 MET 307 HA -0.52 0.12 0.91 -0.75 4.52 4.27 1xqjA1 MET 307 HB2 -0.31 -0.05 -0.24 -0.04 2.15 1.50 1xqjA1 MET 307 HB3 -0.16 0.06 -0.03 -0.04 2.03 1.85 1xqjA1 MET 307 HG2 -0.48 -0.02 -0.17 -0.04 2.63 1.92 1xqjA1 MET 307 HG3 -1.78 0.03 -0.02 -0.04 2.56 0.75 1xqjA1 MET 307 HE3 -0.28 -0.00 -0.15 -0.04 2.10 1.63 1xqjA1 SER 308 H -0.06 0.56 0.14 -0.55 8.46 8.55 1xqjA1 SER 308 HA -0.03 0.17 0.74 -0.75 4.49 4.61 1xqjA1 SER 308 HB2 -0.08 0.07 -0.34 -0.04 3.95 3.57 1xqjA1 SER 308 HB3 -0.06 0.03 -0.00 -0.04 3.93 3.85 1xqjA1 GLU 309 H -0.01 0.20 0.15 -0.55 8.60 8.40 1xqjA1 GLU 309 HA -0.00 0.09 0.49 -0.75 4.29 4.12 1xqjA1 GLU 309 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.19 1xqjA1 GLU 309 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 1xqjA1 GLU 309 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 1xqjA1 GLU 309 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1xqjA1 THR 310 H -0.01 0.00 -0.63 -0.55 8.28 7.09 1xqjA1 THR 310 HA -0.00 0.03 0.41 -0.75 4.39 4.07 1xqjA1 THR 310 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 1xqjA1 THR 310 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1xqjA1 LYS 311 H 0.00 0.26 0.29 -0.55 8.42 8.42 1xqjA1 LYS 311 HA 0.02 0.00 0.28 -0.75 4.32 3.86 1xqjA1 LYS 311 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 1xqjA1 LYS 311 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 1xqjA1 LYS 311 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1xqjA1 LYS 311 HG3 0.00 -0.07 0.09 -0.04 1.46 1.44 1xqjA1 LYS 311 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1xqjA1 LYS 311 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1xqjA1 LYS 311 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xqjA1 LYS 311 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1xqjA1 GLY 312 H 0.02 0.09 0.17 -0.55 8.43 8.16 1xqjA1 GLY 312 HA2 0.02 0.21 0.41 -0.51 4.01 4.14 1xqjA1 GLY 312 HA3 0.01 0.04 0.59 -0.51 4.01 4.13 1xqjA1 VAL 313 H 0.04 0.14 0.09 -0.55 8.24 7.96 1xqjA1 VAL 313 HA -0.02 0.13 0.90 -0.75 4.13 4.39 1xqjA1 VAL 313 HB -0.03 0.14 -0.17 -0.04 2.12 2.02 1xqjA1 VAL 313 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.85 1xqjA1 VAL 313 HG23 -0.15 -0.04 -0.15 -0.04 0.95 0.58 1xqjA1 ALA 314 H -0.03 0.22 0.15 -0.55 8.40 8.20 1xqjA1 ALA 314 HA 0.07 0.13 0.73 -0.75 4.34 4.52 1xqjA1 ALA 314 HB3 0.10 0.07 -0.44 -0.04 1.41 1.10 1xqjA1 LEU 315 H 0.05 0.52 0.21 -0.55 8.37 8.60 1xqjA1 LEU 315 HA -0.08 -0.08 0.45 -0.75 4.35 3.89 1xqjA1 LEU 315 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 1xqjA1 LEU 315 HB3 -0.15 0.03 0.03 -0.04 1.64 1.51 1xqjA1 LEU 315 HG 0.16 0.06 -0.33 -0.04 1.64 1.49 1xqjA1 LEU 315 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 1xqjA1 LEU 315 HD23 -0.12 -0.03 -0.13 -0.04 0.89 0.57 1xqjA1 SER 316 H -0.02 0.05 0.49 -0.55 8.46 8.43 1xqjA1 SER 316 HA 0.03 0.06 0.47 -0.75 4.49 4.29 1xqjA1 SER 316 HB2 -0.05 0.15 0.33 -0.04 3.95 4.33 1xqjA1 SER 316 HB3 -0.06 0.01 0.18 -0.04 3.93 4.02 1xqjA1 ASN 317 H -0.01 0.08 0.22 -0.55 8.53 8.27 1xqjA1 ASN 317 HA 0.04 0.24 0.91 -0.75 4.76 5.20 1xqjA1 ASN 317 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1xqjA1 ASN 317 HB3 -0.00 -0.06 -0.02 -0.04 2.79 2.67 1xqjA1 ASN 317 HD21 -0.02 -0.08 0.06 -0.04 7.03 6.95 1xqjA1 ASN 317 HD22 -0.03 0.31 0.14 -0.04 7.74 8.11 1xqjA1 VAL 318 H 0.04 0.20 0.11 -0.55 8.24 8.04 1xqjA1 VAL 318 HA 0.09 0.21 0.86 -0.75 4.13 4.54 1xqjA1 VAL 318 HB 0.10 -0.14 0.14 -0.04 2.12 2.17 1xqjA1 VAL 318 HG13 0.13 0.02 -0.11 -0.04 0.97 0.97 1xqjA1 VAL 318 HG23 0.24 -0.00 -0.30 -0.04 0.95 0.85 1xqjA1 ILE 319 H 0.07 0.59 0.33 -0.55 8.25 8.70 1xqjA1 ILE 319 HA 0.06 0.18 0.96 -0.75 4.18 4.62 1xqjA1 ILE 319 HB 0.04 -0.06 0.13 -0.04 1.89 1.96 1xqjA1 ILE 319 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 1xqjA1 ILE 319 HG13 0.04 -0.08 -0.13 -0.04 1.21 1.00 1xqjA1 ILE 319 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 1xqjA1 ILE 319 HD13 0.03 0.05 -0.08 -0.04 0.88 0.83 1xqjA1 HIS 320 H 0.09 0.12 0.19 -0.55 8.41 8.26 1xqjA1 HIS 320 HA 0.02 0.35 0.87 -0.75 4.63 5.12 1xqjA1 HIS 320 HB2 0.07 0.02 -0.30 -0.04 3.26 3.01 1xqjA1 HIS 320 HB3 0.06 -0.01 0.21 -0.04 3.20 3.41 1xqjA1 HIS 320 HD2 0.18 0.09 -0.02 -0.04 6.97 7.17 1xqjA1 HIS 320 HE1 0.17 0.06 -0.08 -0.04 7.75 7.87 1xqjA1 LYS 321 H -0.21 0.20 0.24 -0.55 8.42 8.10 1xqjA1 LYS 321 HA 0.03 0.22 0.99 -0.75 4.32 4.80 1xqjA1 LYS 321 HB2 -0.71 -0.05 0.15 -0.04 1.87 1.22 1xqjA1 LYS 321 HB3 -0.45 0.05 -0.07 -0.04 1.79 1.27 1xqjA1 LYS 321 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xqjA1 LYS 321 HG3 -0.12 -0.04 0.01 -0.04 1.46 1.27 1xqjA1 LYS 321 HD2 -0.19 -0.03 -0.09 -0.04 1.69 1.34 1xqjA1 LYS 321 HD3 0.17 0.03 -0.09 -0.04 1.68 1.75 1xqjA1 LYS 321 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 1xqjA1 LYS 321 HE3 0.01 0.05 -0.05 -0.04 2.99 2.95 1xqjA1 VAL 322 H 0.20 0.40 0.31 -0.55 8.24 8.59 1xqjA1 VAL 322 HA 0.33 0.35 1.02 -0.75 4.13 5.07 1xqjA1 VAL 322 HB 0.32 0.13 -0.00 -0.04 2.12 2.52 1xqjA1 VAL 322 HG13 0.40 -0.02 -0.26 -0.04 0.97 1.05 1xqjA1 VAL 322 HG23 0.30 -0.05 -0.25 -0.04 0.95 0.91 1xqjA1 SER 323 H 0.31 0.46 0.29 -0.55 8.46 8.97 1xqjA1 SER 323 HA 0.15 0.40 1.19 -0.75 4.49 5.48 1xqjA1 SER 323 HB2 0.13 -0.02 -0.07 -0.04 3.95 3.95 1xqjA1 SER 323 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 1xqjA1 LEU 324 H 0.06 0.71 0.30 -0.55 8.37 8.89 1xqjA1 LEU 324 HA -0.24 0.25 1.10 -0.75 4.35 4.71 1xqjA1 LEU 324 HB2 -0.18 -0.05 -0.11 -0.04 1.64 1.27 1xqjA1 LEU 324 HB3 0.09 0.01 0.11 -0.04 1.64 1.81 1xqjA1 LEU 324 HG -0.29 0.02 -0.32 -0.04 1.64 1.01 1xqjA1 LEU 324 HD13 -0.31 0.03 -0.06 -0.04 0.93 0.55 1xqjA1 LEU 324 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.80 1xqjA1 GLU 325 H -0.35 0.52 0.33 -0.55 8.60 8.55 1xqjA1 GLU 325 HA -0.29 0.30 1.23 -0.75 4.29 4.77 1xqjA1 GLU 325 HB2 -0.16 -0.04 -0.03 -0.04 2.09 1.82 1xqjA1 GLU 325 HB3 -0.26 -0.05 0.18 -0.04 1.99 1.81 1xqjA1 GLU 325 HG2 -0.20 0.06 -0.24 -0.04 2.34 1.92 1xqjA1 GLU 325 HG3 -0.12 -0.04 -0.05 -0.04 2.34 2.09 1xqjA1 ILE 326 H -0.60 0.81 0.33 -0.55 8.25 8.23 1xqjA1 ILE 326 HA -0.48 0.09 0.89 -0.75 4.18 3.93 1xqjA1 ILE 326 HB -0.97 -0.05 0.25 -0.04 1.89 1.07 1xqjA1 ILE 326 HG12 -1.13 0.03 -0.17 -0.04 1.49 0.18 1xqjA1 ILE 326 HG13 -0.58 0.04 -0.09 -0.04 1.21 0.54 1xqjA1 ILE 326 HG23 0.00 0.01 -0.11 -0.04 0.93 0.80 1xqjA1 ILE 326 HD13 -0.38 0.01 -0.17 -0.04 0.88 0.30 1xqjA1 THR 327 H -0.24 0.29 0.16 -0.55 8.28 7.93 1xqjA1 THR 327 HA -0.09 0.18 0.83 -0.75 4.39 4.56 1xqjA1 THR 327 HB -0.05 -0.17 0.20 -0.04 4.32 4.26 1xqjA1 THR 327 HG23 -0.14 0.01 -0.28 -0.04 1.22 0.77 1xqjA1 GLU 328 H 0.02 0.10 0.15 -0.55 8.60 8.32 1xqjA1 GLU 328 HA 0.22 0.18 0.59 -0.75 4.29 4.53 1xqjA1 GLU 328 HB2 0.10 -0.05 0.05 -0.04 2.09 2.14 1xqjA1 GLU 328 HB3 0.21 0.23 -0.04 -0.04 1.99 2.35 1xqjA1 GLU 328 HG2 0.07 0.00 -0.27 -0.04 2.34 2.11 1xqjA1 GLU 328 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.18 1xqjA1 ASP 329 H 0.07 -0.03 -0.02 -0.55 8.40 7.86 1xqjA1 ASP 329 HA 0.13 0.03 0.38 -0.75 4.63 4.41 1xqjA1 ASP 329 HB2 0.00 -0.06 0.14 -0.04 2.71 2.75 1xqjA1 ASP 329 HB3 -0.04 0.10 0.07 -0.04 2.70 2.79 1xqjA1 GLY 330 H 0.14 0.36 0.30 -0.55 8.43 8.68 1xqjA1 GLY 330 HA2 0.20 0.04 0.34 -0.51 4.01 4.08 1xqjA1 GLY 330 HA3 0.36 -0.01 0.16 -0.51 4.01 4.01 1xqjA1 GLY 331 H 0.19 0.35 -0.18 -0.55 8.43 8.24 1xqjA1 GLY 331 HA2 0.09 0.08 0.71 -0.51 4.01 4.38 1xqjA1 GLY 331 HA3 0.11 0.04 0.46 -0.51 4.01 4.11 1xqjA1 ASP 332 H 0.05 0.08 0.23 -0.55 8.40 8.22 1xqjA1 ASP 332 HA 0.02 0.11 0.73 -0.75 4.63 4.74 1xqjA1 ASP 332 HB2 0.03 -0.03 0.16 -0.04 2.71 2.82 1xqjA1 ASP 332 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1xqjA1 SER 333 H -0.02 0.22 0.17 -0.55 8.46 8.29 1xqjA1 SER 333 HA -0.02 0.15 0.91 -0.75 4.49 4.78 1xqjA1 SER 333 HB2 -0.03 0.10 -0.28 -0.04 3.95 3.69 1xqjA1 SER 333 HB3 -0.08 -0.02 -0.02 -0.04 3.93 3.77 1xqjA1 ILE 334 H -0.04 0.16 0.13 -0.55 8.25 7.95 1xqjA1 ILE 334 HA -0.04 0.09 0.59 -0.75 4.18 4.07 1xqjA1 ILE 334 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 1xqjA1 ILE 334 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.43 1xqjA1 ILE 334 HG13 -0.02 -0.03 0.08 -0.04 1.21 1.19 1xqjA1 ILE 334 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1xqjA1 ILE 334 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1xqjA1 GLU 335 H -0.05 0.20 0.17 -0.55 8.60 8.37 1xqjA1 GLU 335 HA -0.10 0.09 0.90 -0.75 4.29 4.43 1xqjA1 GLU 335 HB2 -0.07 -0.00 0.18 -0.04 2.09 2.16 1xqjA1 GLU 335 HB3 -0.08 0.08 0.01 -0.04 1.99 1.95 1xqjA1 GLU 335 HG2 -0.11 0.05 -0.10 -0.04 2.34 2.14 1xqjA1 GLU 335 HG3 -0.11 0.08 0.06 -0.04 2.34 2.33 1xqjA1 VAL 336 H -0.08 0.10 0.08 -0.55 8.24 7.79 1xqjA1 VAL 336 HA -0.04 0.06 0.26 -0.75 4.13 3.66 1xqjA1 VAL 336 HB -0.04 0.00 -0.04 -0.04 2.12 2.00 1xqjA1 VAL 336 HG13 -0.05 0.02 0.04 -0.04 0.97 0.94 1xqjA1 VAL 336 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.72 1xqjA1 PRO 337 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1xqjA1 PRO 337 HB2 -0.02 -0.13 0.13 -0.04 2.28 2.22 1xqjA1 PRO 337 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1xqjA1 PRO 337 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1xqjA1 PRO 337 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1xqjA1 PRO 337 HD2 -0.03 0.08 0.12 -0.04 3.68 3.81 1xqjA1 PRO 337 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 1xqjA1 GLY 338 H -0.03 0.13 -0.14 -0.55 8.43 7.84 1xqjA1 GLY 338 HA2 -0.03 0.20 0.73 -0.51 4.01 4.41 1xqjA1 GLY 338 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 1xqjA1 ALA 339 H -0.04 0.35 -0.08 -0.55 8.40 8.08 1xqjA1 ALA 339 HA -0.03 0.09 0.46 -0.75 4.34 4.11 1xqjA1 ALA 339 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.29 1xqjA1 ARG 340 H -0.04 0.05 -0.34 -0.55 8.46 7.58 1xqjA1 ARG 340 HA -0.05 0.19 0.41 -0.75 4.34 4.14 1xqjA1 ILE 341 H -0.03 -0.02 -0.41 -0.55 8.25 7.24 1xqjA1 ILE 341 HA -0.02 0.27 0.97 -0.75 4.18 4.64 1xqjA1 ILE 341 HB -0.01 0.01 0.01 -0.04 1.89 1.85 1xqjA1 ILE 341 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1xqjA1 ILE 341 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.16 1xqjA1 ILE 341 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1xqjA1 ILE 341 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1xqjA1 LEU 342 H -0.02 0.07 0.02 -0.55 8.37 7.90 1xqjA1 LEU 342 HA -0.00 0.20 0.77 -0.75 4.35 4.56 1xqjA1 LEU 342 HB2 -0.01 0.00 0.12 -0.04 1.64 1.71 1xqjA1 LEU 342 HB3 -0.01 -0.00 0.19 -0.04 1.64 1.78 1xqjA1 LEU 342 HG -0.01 -0.08 -0.16 -0.04 1.64 1.35 1xqjA1 LEU 342 HD13 -0.01 0.05 0.04 -0.04 0.93 0.97 1xqjA1 LEU 342 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1xqjA1 GLN 343 H -0.01 0.40 -0.41 -0.55 8.47 7.90 1xqjA1 GLN 343 HA 0.02 0.04 0.49 -0.75 4.36 4.16 1xqjA1 GLN 343 HB2 -0.01 0.00 -0.41 -0.04 2.15 1.69 1xqjA1 GLN 343 HB3 -0.02 0.26 -0.05 -0.04 2.02 2.18 1xqjA1 GLN 343 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 1xqjA1 GLN 343 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 1xqjA1 GLN 343 HE21 -0.04 -0.06 -0.08 -0.04 6.97 6.74 1xqjA1 GLN 343 HE22 -0.02 0.09 -0.07 -0.04 7.69 7.65 1xqjA1 HIS 344 H 0.11 0.15 0.15 -0.55 8.41 8.28 1xqjA1 HIS 344 HA -0.01 0.11 0.50 -0.75 4.63 4.47 1xqjA1 HIS 344 HB2 -0.01 0.02 0.13 -0.04 3.26 3.37 1xqjA1 HIS 344 HB3 -0.01 0.02 0.10 -0.04 3.20 3.27 1xqjA1 HIS 344 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 1xqjA1 HIS 344 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1xqjA1 LYS 345 H -0.69 0.13 0.12 -0.55 8.42 7.41 1xqjA1 LYS 345 HA -0.11 0.31 0.91 -0.75 4.32 4.68 1xqjA1 LYS 345 HB2 -0.14 0.06 0.09 -0.04 1.87 1.84 1xqjA1 LYS 345 HB3 -0.20 -0.06 0.23 -0.04 1.79 1.72 1xqjA1 LYS 345 HG2 -0.08 0.03 0.13 -0.04 1.46 1.50 1xqjA1 LYS 345 HG3 -0.07 0.02 0.06 -0.04 1.46 1.42 1xqjA1 LYS 345 HD2 -0.07 0.01 0.10 -0.04 1.69 1.70 1xqjA1 LYS 345 HD3 -0.07 -0.02 0.08 -0.04 1.68 1.62 1xqjA1 LYS 345 HE2 -0.04 0.02 0.00 -0.04 2.99 2.92 1xqjA1 LYS 345 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1xqjA1 ASP 346 H 0.02 0.04 -0.40 -0.55 8.40 7.51 1xqjA1 ASP 346 HA 0.03 0.05 0.33 -0.75 4.63 4.29 1xqjA1 ASP 346 HB2 0.30 -0.03 -0.05 -0.04 2.71 2.89 1xqjA1 ASP 346 HB3 0.09 0.02 -0.16 -0.04 2.70 2.61 1xqjA1 GLU 347 H 0.04 0.27 0.15 -0.55 8.60 8.51 1xqjA1 GLU 347 HA 0.01 -0.30 0.69 -0.75 4.29 3.93 1xqjA1 GLU 347 HB2 0.00 0.12 0.07 -0.04 2.09 2.24 1xqjA1 GLU 347 HB3 -0.00 0.12 -0.14 -0.04 1.99 1.93 1xqjA1 GLU 347 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1xqjA1 GLU 347 HG3 0.02 -0.06 0.09 -0.04 2.34 2.35 1xqjA1 LEU 348 H -0.01 0.36 -0.18 -0.55 8.37 7.99 1xqjA1 LEU 348 HA -0.02 0.19 0.84 -0.75 4.35 4.61 1xqjA1 LEU 348 HB2 -0.05 -0.01 -0.23 -0.04 1.64 1.31 1xqjA1 LEU 348 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.48 1xqjA1 LEU 348 HG -0.11 0.05 -0.24 -0.04 1.64 1.30 1xqjA1 LEU 348 HD13 -0.07 0.02 -0.18 -0.04 0.93 0.67 1xqjA1 LEU 348 HD23 -0.20 -0.01 -0.16 -0.04 0.89 0.48 1xqjA1 ASN 349 H -0.01 0.23 -0.02 -0.55 8.53 8.19 1xqjA1 ASN 349 HA -0.01 0.23 0.93 -0.75 4.76 5.16 1xqjA1 ASN 349 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 1xqjA1 ASN 349 HB3 0.03 -0.00 0.20 -0.04 2.79 2.98 1xqjA1 ASN 349 HD21 0.04 0.03 -0.04 -0.04 7.03 7.03 1xqjA1 ASN 349 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1xqjA1 ALA 350 H -0.08 0.57 0.09 -0.55 8.40 8.44 1xqjA1 ALA 350 HA -0.19 0.11 0.55 -0.75 4.34 4.05 1xqjA1 ALA 350 HB3 -0.30 0.00 0.14 -0.04 1.41 1.21 1xqjA1 ASP 351 H -0.00 0.46 -0.30 -0.55 8.40 8.01 1xqjA1 ASP 351 HA 0.25 0.17 0.70 -0.75 4.63 4.99 1xqjA1 ASP 351 HB2 0.07 0.10 0.17 -0.04 2.71 3.01 1xqjA1 ASP 351 HB3 0.08 -0.05 -0.09 -0.04 2.70 2.60 1xqjA1 HIS 352 H -0.24 0.15 -0.29 -0.55 8.41 7.48 1xqjA1 HIS 352 HA -0.97 0.35 0.59 -0.75 4.63 3.85 1xqjA1 HIS 352 HB2 -0.14 0.10 0.13 -0.04 3.26 3.31 1xqjA1 HIS 352 HB3 -0.21 -0.08 0.04 -0.04 3.20 2.91 1xqjA1 HIS 352 HD2 0.03 0.10 -0.14 -0.04 6.97 6.92 1xqjA1 HIS 352 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 1xqjA1 PRO 353 HA 0.32 0.29 0.53 -0.51 4.44 5.07 1xqjA1 PRO 353 HB2 0.15 -0.11 -0.02 -0.04 2.28 2.26 1xqjA1 PRO 353 HB3 0.12 -0.10 0.09 -0.04 2.02 2.08 1xqjA1 PRO 353 HG2 0.09 -0.01 0.21 -0.04 2.03 2.27 1xqjA1 PRO 353 HG3 0.19 0.26 0.27 -0.04 2.03 2.71 1xqjA1 PRO 353 HD2 0.13 0.04 0.17 -0.04 3.68 3.98 1xqjA1 PRO 353 HD3 -0.08 0.65 0.32 -0.04 3.65 4.51 1xqjA1 PHE 354 H -0.11 0.38 0.30 -0.55 8.34 8.35 1xqjA1 PHE 354 HA 0.13 0.12 0.79 -0.75 4.62 4.90 1xqjA1 PHE 354 HB2 0.10 0.09 0.01 -0.04 3.15 3.30 1xqjA1 PHE 354 HB3 0.03 0.09 -0.13 -0.04 3.06 3.01 1xqjA1 PHE 354 HD2 0.24 0.19 -0.34 -0.04 7.28 7.33 1xqjA1 PHE 354 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1xqjA1 PHE 354 HZ -0.55 -0.00 -0.10 -0.04 7.32 6.63 1xqjA1 ILE 355 H 0.34 0.56 0.37 -0.55 8.25 8.97 1xqjA1 ILE 355 HA 0.17 0.15 1.11 -0.75 4.18 4.86 1xqjA1 ILE 355 HB 0.19 -0.02 0.12 -0.04 1.89 2.15 1xqjA1 ILE 355 HG12 0.27 0.02 -0.04 -0.04 1.49 1.70 1xqjA1 ILE 355 HG13 0.22 -0.04 -0.17 -0.04 1.21 1.18 1xqjA1 ILE 355 HG23 0.05 0.02 -0.06 -0.04 0.93 0.89 1xqjA1 ILE 355 HD13 0.26 -0.01 -0.10 -0.04 0.88 0.99 1xqjA1 TYR 356 H -0.21 0.81 0.42 -0.55 8.29 8.77 1xqjA1 TYR 356 HA 0.19 0.32 0.89 -0.75 4.56 5.21 1xqjA1 TYR 356 HB2 0.27 -0.02 -0.12 -0.04 3.06 3.15 1xqjA1 TYR 356 HB3 0.43 0.03 -0.25 -0.04 2.98 3.15 1xqjA1 TYR 356 HD2 0.39 -0.00 -0.45 -0.04 7.15 7.05 1xqjA1 TYR 356 HE2 0.19 -0.02 -0.35 -0.04 6.85 6.63 1xqjA1 ILE 357 H 0.27 0.50 0.31 -0.55 8.25 8.79 1xqjA1 ILE 357 HA -0.02 0.23 1.01 -0.75 4.18 4.65 1xqjA1 ILE 357 HB -0.38 -0.01 0.07 -0.04 1.89 1.53 1xqjA1 ILE 357 HG12 0.06 0.07 0.09 -0.04 1.49 1.67 1xqjA1 ILE 357 HG13 0.19 -0.10 -0.26 -0.04 1.21 1.00 1xqjA1 ILE 357 HG23 -0.66 0.02 -0.19 -0.04 0.93 0.07 1xqjA1 ILE 357 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.50 1xqjA1 ILE 358 H 0.21 0.73 0.31 -0.55 8.25 8.95 1xqjA1 ILE 358 HA 0.32 0.28 1.06 -0.75 4.18 5.08 1xqjA1 ILE 358 HB 0.46 -0.09 0.16 -0.04 1.89 2.39 1xqjA1 ILE 358 HG12 0.45 0.04 -0.14 -0.04 1.49 1.80 1xqjA1 ILE 358 HG13 0.45 -0.01 -0.29 -0.04 1.21 1.32 1xqjA1 ILE 358 HG23 0.20 -0.01 -0.20 -0.04 0.93 0.88 1xqjA1 ILE 358 HD13 0.26 0.00 -0.16 -0.04 0.88 0.94 1xqjA1 ARG 359 H 0.30 0.56 0.26 -0.55 8.46 9.03 1xqjA1 ARG 359 HA 0.11 0.21 0.83 -0.75 4.34 4.73 1xqjA1 ARG 359 HB2 0.14 -0.01 -0.12 -0.04 1.90 1.87 1xqjA1 ARG 359 HB3 0.41 -0.00 -0.00 -0.04 1.80 2.17 1xqjA1 ARG 359 HG2 0.11 -0.06 -0.43 -0.04 1.67 1.26 1xqjA1 ARG 359 HG3 0.05 0.02 -0.56 -0.04 1.67 1.14 1xqjA1 ARG 359 HD2 -0.19 -0.01 -0.13 -0.04 3.22 2.84 1xqjA1 ARG 359 HD3 -0.08 0.03 -0.11 -0.04 3.22 3.01 1xqjA1 HIS 360 H 0.16 0.83 0.27 -0.55 8.41 9.13 1xqjA1 HIS 360 HA 0.09 0.21 0.79 -0.75 4.63 4.97 1xqjA1 HIS 360 HB2 0.00 0.06 0.10 -0.04 3.26 3.39 1xqjA1 HIS 360 HB3 0.01 -0.16 0.29 -0.04 3.20 3.30 1xqjA1 HIS 360 HD2 0.10 0.17 0.04 -0.04 6.97 7.25 1xqjA1 HIS 360 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 1xqjA1 ASN 361 H 0.08 0.45 0.15 -0.55 8.53 8.66 1xqjA1 ASN 361 HA 0.03 0.04 0.28 -0.75 4.76 4.36 1xqjA1 ASN 361 HB2 0.01 0.12 0.10 -0.04 2.88 3.07 1xqjA1 ASN 361 HB3 0.03 -0.00 -0.00 -0.04 2.79 2.77 1xqjA1 ASN 361 HD21 0.12 -0.18 -0.44 -0.04 7.03 6.49 1xqjA1 ASN 361 HD22 0.10 0.68 -0.17 -0.04 7.74 8.32 1xqjA1 LYS 362 H -0.43 0.14 -0.11 -0.55 8.42 7.47 1xqjA1 LYS 362 HA -0.10 0.11 0.45 -0.75 4.32 4.02 1xqjA1 LYS 362 HB2 -0.12 0.04 0.11 -0.04 1.87 1.86 1xqjA1 LYS 362 HB3 -0.52 -0.07 0.09 -0.04 1.79 1.24 1xqjA1 LYS 362 HG2 -0.03 0.00 -0.20 -0.04 1.46 1.19 1xqjA1 LYS 362 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 1xqjA1 LYS 362 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1xqjA1 LYS 362 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.71 1xqjA1 LYS 362 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1xqjA1 LYS 362 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1xqjA1 THR 363 H -0.43 0.05 -0.10 -0.55 8.28 7.25 1xqjA1 THR 363 HA -0.03 0.26 0.87 -0.75 4.39 4.73 1xqjA1 THR 363 HB 0.03 0.01 0.10 -0.04 4.32 4.42 1xqjA1 THR 363 HG23 0.15 -0.01 -0.03 -0.04 1.22 1.29 1xqjA1 ARG 364 H -0.08 0.50 0.05 -0.55 8.46 8.38 1xqjA1 ARG 364 HA 0.00 0.01 0.18 -0.75 4.34 3.78 1xqjA1 ARG 364 HB2 -0.02 0.37 -0.08 -0.04 1.90 2.13 1xqjA1 ARG 364 HB3 -0.02 -0.09 0.21 -0.04 1.80 1.86 1xqjA1 ARG 364 HG2 -0.01 0.13 -0.07 -0.04 1.67 1.68 1xqjA1 ARG 364 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 1xqjA1 ARG 364 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.10 1xqjA1 ARG 364 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1xqjA1 ASN 365 H 0.09 0.05 -0.06 -0.55 8.53 8.07 1xqjA1 ASN 365 HA 0.03 0.22 0.72 -0.75 4.76 4.97 1xqjA1 ASN 365 HB2 0.11 -0.05 0.03 -0.04 2.88 2.92 1xqjA1 ASN 365 HB3 0.05 0.03 -0.15 -0.04 2.79 2.68 1xqjA1 ASN 365 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 1xqjA1 ASN 365 HD22 0.06 -0.08 -0.13 -0.04 7.74 7.55 1xqjA1 ILE 366 H 0.02 0.17 0.07 -0.55 8.25 7.96 1xqjA1 ILE 366 HA -0.01 0.14 0.56 -0.75 4.18 4.12 1xqjA1 ILE 366 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 1xqjA1 ILE 366 HG12 -0.13 0.05 -0.13 -0.04 1.49 1.23 1xqjA1 ILE 366 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.11 1xqjA1 ILE 366 HG23 -0.16 -0.02 -0.25 -0.04 0.93 0.46 1xqjA1 ILE 366 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.66 1xqjA1 ILE 367 H -0.02 0.73 0.41 -0.55 8.25 8.82 1xqjA1 ILE 367 HA -0.23 -0.02 0.62 -0.75 4.18 3.80 1xqjA1 ILE 367 HB -0.19 0.12 0.05 -0.04 1.89 1.83 1xqjA1 ILE 367 HG12 -0.01 0.07 -0.02 -0.04 1.49 1.49 1xqjA1 ILE 367 HG13 -0.15 0.01 -0.07 -0.04 1.21 0.96 1xqjA1 ILE 367 HG23 -0.86 -0.01 -0.10 -0.04 0.93 -0.08 1xqjA1 ILE 367 HD13 -0.11 -0.02 -0.24 -0.04 0.88 0.46 1xqjA1 PHE 368 H 0.05 0.32 0.19 -0.55 8.34 8.35 1xqjA1 PHE 368 HA 0.03 0.24 0.84 -0.75 4.62 4.97 1xqjA1 PHE 368 HB2 0.14 -0.09 0.03 -0.04 3.15 3.19 1xqjA1 PHE 368 HB3 0.21 0.07 -0.12 -0.04 3.06 3.17 1xqjA1 PHE 368 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.05 1xqjA1 PHE 368 HE2 -0.16 -0.02 -0.19 -0.04 7.38 6.96 1xqjA1 PHE 368 HZ -0.04 0.11 -0.23 -0.04 7.32 7.12 1xqjA1 PHE 369 H 0.03 0.79 0.36 -0.55 8.34 8.96 1xqjA1 PHE 369 HA -0.09 0.17 1.05 -0.75 4.62 5.00 1xqjA1 PHE 369 HB2 -0.40 -0.09 -0.11 -0.04 3.15 2.50 1xqjA1 PHE 369 HB3 -0.81 -0.02 0.06 -0.04 3.06 2.26 1xqjA1 PHE 369 HD2 -0.22 -0.01 -0.03 -0.04 7.28 6.98 1xqjA1 PHE 369 HE2 -0.49 -0.01 -0.18 -0.04 7.38 6.66 1xqjA1 PHE 369 HZ -0.41 -0.02 -0.11 -0.04 7.32 6.74 1xqjA1 GLY 370 H 0.06 0.67 0.36 -0.55 8.43 8.97 1xqjA1 GLY 370 HA2 0.27 -0.01 0.41 -0.51 4.01 4.16 1xqjA1 GLY 370 HA3 -0.08 0.10 0.36 -0.51 4.01 3.88 1xqjA1 LYS 371 H 0.15 0.35 0.36 -0.55 8.42 8.72 1xqjA1 LYS 371 HA 0.06 0.20 1.08 -0.75 4.32 4.91 1xqjA1 LYS 371 HB2 0.41 -0.02 -0.02 -0.04 1.87 2.19 1xqjA1 LYS 371 HB3 0.14 -0.03 0.11 -0.04 1.79 1.98 1xqjA1 LYS 371 HG2 0.04 -0.02 -0.30 -0.04 1.46 1.13 1xqjA1 LYS 371 HG3 0.15 -0.01 -0.11 -0.04 1.46 1.45 1xqjA1 LYS 371 HD2 0.01 0.19 -0.05 -0.04 1.69 1.79 1xqjA1 LYS 371 HD3 0.03 -0.02 -0.14 -0.04 1.68 1.51 1xqjA1 LYS 371 HE2 0.14 -0.09 -0.09 -0.04 2.99 2.91 1xqjA1 LYS 371 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.85 1xqjA1 PHE 372 H -0.05 0.78 0.24 -0.55 8.34 8.76 1xqjA1 PHE 372 HA -0.20 0.11 0.99 -0.75 4.62 4.77 1xqjA1 PHE 372 HB2 -0.42 -0.02 -0.12 -0.04 3.15 2.55 1xqjA1 PHE 372 HB3 -1.45 0.03 0.18 -0.04 3.06 1.78 1xqjA1 PHE 372 HD2 -0.63 0.01 -0.14 -0.04 7.28 6.49 1xqjA1 PHE 372 HE2 -1.01 0.00 -0.19 -0.04 7.38 6.14 1xqjA1 PHE 372 HZ -0.41 -0.02 -0.21 -0.04 7.32 6.63 1xqjA1 SER 373 H -0.25 0.15 -0.12 -0.55 8.46 7.69 1xqjA1 SER 373 HA 0.02 0.07 0.59 -0.75 4.49 4.41 1xqjA1 SER 373 HB2 -0.11 -0.08 -0.40 -0.04 3.95 3.31 1xqjA1 SER 373 HB3 -0.04 0.08 -0.14 -0.04 3.93 3.79 1xqjA1 SER 374 H -0.79 0.12 -0.04 -0.55 8.46 7.21 1xqjA1 SER 374 HA -0.41 0.14 0.20 -0.75 4.49 3.67 1xqjA1 SER 374 HB2 0.04 0.05 0.19 -0.04 3.95 4.19 1xqjA1 SER 374 HB3 -0.08 -0.01 -0.53 -0.04 3.93 3.27 1xqjA1 PRO 375 HA -0.21 0.13 0.32 -0.51 4.44 4.17 1xqjA1 PRO 375 HB2 -0.04 0.00 0.10 -0.04 2.28 2.30 1xqjA1 PRO 375 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1xqjA1 PRO 375 HG2 -0.01 0.26 0.04 -0.04 2.03 2.28 1xqjA1 PRO 375 HG3 -0.16 0.02 0.00 -0.04 2.03 1.85 1xqjA1 PRO 375 HD2 -0.06 0.08 0.13 -0.04 3.68 3.79 1xqjA1 PRO 375 HD3 -0.28 0.17 0.11 -0.04 3.65 3.61