============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 -42.551 -12.555 35.042 -99.200 -91.000 TYR 31 0.840 -27.527 -13.163 38.260 -99.200 -91.000 TYR 36 0.840 -31.241 -16.614 33.633 -99.200 -91.000 TYR 37 0.840 -33.207 -15.354 25.783 -99.200 -91.000 PHE 38 1.000 -37.640 -12.832 32.256 -99.200 -91.000 TRP 40 1.040 -45.007 -9.655 29.662 -99.200 -91.000 TRP6 40 1.020 -42.671 -9.425 30.043 -99.200 -91.000 TYR 42 0.840 -51.938 -11.024 20.796 -99.200 -91.000 PHE 57 1.000 -39.761 -7.159 19.272 -99.200 -91.000 PHE 66 1.000 -25.812 -4.842 16.202 -99.200 -91.000 TYR 89 0.840 -10.609 6.931 4.830 -99.200 -91.000 TRP 90 1.040 -17.545 11.465 -1.050 -99.200 -91.000 TRP6 90 1.020 -19.627 11.895 -0.012 -99.200 -91.000 TRP 98 1.040 -17.278 18.809 4.228 -99.200 -91.000 TRP6 98 1.020 -18.109 17.140 5.669 -99.200 -91.000 HIS 105 0.900 -13.671 16.568 14.488 -99.200 -91.000 TYR 109 0.840 -23.956 10.955 17.505 -99.200 -91.000 PHE 131 1.000 -27.231 16.694 3.654 -99.200 -91.000 TYR 132 0.840 -23.151 14.194 4.044 -99.200 -91.000 TRP 135 1.040 -23.581 20.878 7.597 -99.200 -91.000 TRP6 135 1.020 -21.370 20.447 8.315 -99.200 -91.000 TRP 139 1.040 -22.231 25.140 17.121 -99.200 -91.000 TRP6 139 1.020 -23.602 23.212 17.095 -99.200 -91.000 TYR 147 0.840 -28.939 10.551 18.304 -99.200 -91.000 PHE 155 1.000 -17.071 5.893 11.945 -99.200 -91.000 PHE 167 1.000 -22.974 -0.015 7.527 -99.200 -91.000 PHE 176 1.000 -25.468 -8.012 11.401 -99.200 -91.000 HIS 183 0.900 -32.459 -16.890 13.082 -99.200 -91.000 TRP 185 1.040 -32.281 -11.310 9.226 -99.200 -91.000 TRP6 185 1.020 -30.956 -12.735 7.895 -99.200 -91.000 TYR 196 0.840 -39.907 -6.350 9.649 -99.200 -91.000 TRP 198 1.040 -47.324 -6.272 10.214 -99.200 -91.000 TRP6 198 1.020 -46.781 -4.953 8.314 -99.200 -91.000 TYR 200 0.840 -49.325 -3.106 15.518 -99.200 -91.000 HIS 207 0.900 -42.952 -4.282 8.810 -99.200 -91.000 TRP 230 1.040 -24.962 -5.612 20.035 -99.200 -91.000 TRP6 230 1.020 -22.934 -5.624 18.766 -99.200 -91.000 TYR 256 0.840 -13.484 7.612 21.059 -99.200 -91.000 TRP 257 1.040 -16.039 13.823 21.330 -99.200 -91.000 TRP6 257 1.020 -14.623 15.696 20.966 -99.200 -91.000 TYR 263 0.840 -17.350 10.208 30.973 -99.200 -91.000 TRP 268 1.040 -21.917 0.112 22.662 -99.200 -91.000 TRP6 268 1.020 -24.006 -0.731 23.368 -99.200 -91.000 TRP 273 1.040 -22.359 0.340 38.718 -99.200 -91.000 TRP6 273 1.020 -24.698 0.723 38.626 -99.200 -91.000 TRP 309 1.040 -26.660 2.925 32.335 -99.200 -91.000 TRP6 309 1.020 -28.057 1.429 33.530 -99.200 -91.000 HIS 311 0.900 -27.688 5.015 28.373 -99.200 -91.000 PHE 319 1.000 -41.059 -2.523 15.286 -99.200 -91.000 TYR 322 0.840 -32.217 1.736 27.913 -99.200 -91.000 PHE 325 1.000 -22.880 -3.108 27.520 -99.200 -91.000 TYR 341 0.840 -41.563 1.893 25.933 -99.200 -91.000 TRP 351 1.040 -32.405 2.591 39.010 -99.200 -91.000 TRP6 351 1.020 -30.093 2.770 39.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixhA1 ALA 4 HA -0.28 0.02 0.23 -0.75 4.34 3.56 3ixhA1 ALA 4 HB3 -0.12 -0.02 0.02 -0.04 1.41 1.25 3ixhA1 PRO 5 HA -0.10 0.02 0.30 -0.51 4.44 4.15 3ixhA1 PRO 5 HB2 -0.34 -0.08 0.06 -0.04 2.28 1.88 3ixhA1 PRO 5 HB3 -0.14 0.03 0.11 -0.04 2.02 1.98 3ixhA1 PRO 5 HG2 -0.27 0.10 0.07 -0.04 2.03 1.89 3ixhA1 PRO 5 HG3 -0.09 0.06 0.11 -0.04 2.03 2.07 3ixhA1 PRO 5 HD2 -0.96 0.10 0.11 -0.04 3.68 2.88 3ixhA1 PRO 5 HD3 -0.26 0.19 0.18 -0.04 3.65 3.71 3ixhA1 GLN 6 H -0.06 0.14 0.16 -0.55 8.47 8.17 3ixhA1 GLN 6 HA -0.03 0.10 0.30 -0.75 4.36 3.98 3ixhA1 GLN 6 HB2 -0.02 0.01 0.18 -0.04 2.15 2.27 3ixhA1 GLN 6 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 3ixhA1 GLN 6 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 3ixhA1 GLN 6 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3ixhA1 GLN 6 HE21 -0.01 0.01 -0.14 -0.04 6.97 6.79 3ixhA1 GLN 6 HE22 -0.02 0.00 -0.23 -0.04 7.69 7.41 3ixhA1 GLN 7 H -0.09 0.05 -0.17 -0.55 8.47 7.72 3ixhA1 GLN 7 HA -0.05 0.04 0.41 -0.75 4.36 4.02 3ixhA1 GLN 7 HB2 -0.06 0.14 0.02 -0.04 2.15 2.20 3ixhA1 GLN 7 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.02 3ixhA1 GLN 7 HG2 -0.28 -0.07 -0.02 -0.04 2.40 1.99 3ixhA1 GLN 7 HG3 -0.13 0.14 0.01 -0.04 2.39 2.36 3ixhA1 GLN 7 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 3ixhA1 GLN 7 HE22 -0.13 0.09 0.01 -0.04 7.69 7.62 3ixhA1 ILE 8 H -0.21 0.22 -0.19 -0.55 8.25 7.52 3ixhA1 ILE 8 HA -0.13 0.07 0.39 -0.75 4.18 3.76 3ixhA1 ILE 8 HB -0.25 0.04 -0.03 -0.04 1.89 1.61 3ixhA1 ILE 8 HG12 -0.43 0.03 -0.05 -0.04 1.49 1.00 3ixhA1 ILE 8 HG13 -0.50 -0.10 -0.00 -0.04 1.21 0.56 3ixhA1 ILE 8 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3ixhA1 ILE 8 HD13 -0.84 0.01 -0.03 -0.04 0.88 -0.01 3ixhA1 ASN 9 H -0.04 0.49 -0.13 -0.55 8.53 8.30 3ixhA1 ASN 9 HA 0.21 -0.03 0.36 -0.75 4.76 4.54 3ixhA1 ASN 9 HB2 0.03 0.29 0.03 -0.04 2.88 3.19 3ixhA1 ASN 9 HB3 0.10 -0.05 -0.07 -0.04 2.79 2.73 3ixhA1 ASN 9 HD21 0.11 -0.03 0.01 -0.04 7.03 7.08 3ixhA1 ASN 9 HD22 0.08 -0.06 -0.02 -0.04 7.74 7.70 3ixhA1 ASP 10 H 0.02 0.56 -0.13 -0.55 8.40 8.30 3ixhA1 ASP 10 HA 0.06 -0.03 0.45 -0.75 4.63 4.36 3ixhA1 ASP 10 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 3ixhA1 ASP 10 HB3 -0.00 0.20 0.15 -0.04 2.70 3.01 3ixhA1 ILE 11 H -0.02 0.49 -0.10 -0.55 8.25 8.07 3ixhA1 ILE 11 HA -0.00 -0.02 0.28 -0.75 4.18 3.69 3ixhA1 ILE 11 HB -0.03 0.04 0.11 -0.04 1.89 1.98 3ixhA1 ILE 11 HG12 -0.03 0.11 -0.06 -0.04 1.49 1.46 3ixhA1 ILE 11 HG13 -0.02 -0.09 -0.11 -0.04 1.21 0.94 3ixhA1 ILE 11 HG23 -0.06 0.06 0.06 -0.04 0.93 0.95 3ixhA1 ILE 11 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 3ixhA1 VAL 12 H -0.11 0.78 -0.07 -0.55 8.24 8.28 3ixhA1 VAL 12 HA -0.16 -0.01 0.33 -0.75 4.13 3.53 3ixhA1 VAL 12 HB -0.65 0.06 0.06 -0.04 2.12 1.54 3ixhA1 VAL 12 HG13 -0.97 -0.02 -0.20 -0.04 0.97 -0.26 3ixhA1 VAL 12 HG23 -0.37 0.05 -0.06 -0.04 0.95 0.53 3ixhA1 HIS 13 H 0.00 0.61 -0.05 -0.55 8.41 8.43 3ixhA1 HIS 13 HA 0.23 -0.05 0.38 -0.75 4.63 4.44 3ixhA1 HIS 13 HB2 0.08 0.22 0.15 -0.04 3.26 3.66 3ixhA1 HIS 13 HB3 0.13 -0.06 -0.01 -0.04 3.20 3.22 3ixhA1 HIS 13 HD2 0.47 -0.04 0.01 -0.04 6.97 7.36 3ixhA1 HIS 13 HE1 0.23 0.01 0.02 -0.04 7.75 7.96 3ixhA1 ARG 14 H 0.09 0.60 -0.13 -0.55 8.46 8.47 3ixhA1 ARG 14 HA 0.06 -0.03 0.48 -0.75 4.34 4.10 3ixhA1 ARG 14 HB2 0.03 0.12 0.12 -0.04 1.90 2.12 3ixhA1 ARG 14 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.70 3ixhA1 ARG 14 HG2 0.05 -0.09 0.04 -0.04 1.67 1.63 3ixhA1 ARG 14 HG3 0.04 0.29 0.03 -0.04 1.67 2.00 3ixhA1 ARG 14 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 3ixhA1 ARG 14 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 3ixhA1 THR 15 H -0.01 0.54 -0.21 -0.55 8.28 8.05 3ixhA1 THR 15 HA -0.00 0.03 0.50 -0.75 4.39 4.16 3ixhA1 THR 15 HB -0.03 0.05 0.12 -0.04 4.32 4.42 3ixhA1 THR 15 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 3ixhA1 ILE 16 H -0.09 0.69 0.07 -0.55 8.25 8.37 3ixhA1 ILE 16 HA -0.21 0.02 0.22 -0.75 4.18 3.46 3ixhA1 ILE 16 HB -0.53 0.05 -0.01 -0.04 1.89 1.36 3ixhA1 ILE 16 HG12 -0.12 0.16 0.06 -0.04 1.49 1.54 3ixhA1 ILE 16 HG13 -0.10 -0.04 -0.08 -0.04 1.21 0.95 3ixhA1 ILE 16 HG23 -0.92 -0.02 -0.17 -0.04 0.93 -0.23 3ixhA1 ILE 16 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 3ixhA1 THR 17 H -0.11 0.40 -0.10 -0.55 8.28 7.93 3ixhA1 THR 17 HA -0.33 -0.02 0.40 -0.75 4.39 3.69 3ixhA1 THR 17 HB 0.04 0.20 0.14 -0.04 4.32 4.66 3ixhA1 THR 17 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.12 3ixhA1 PRO 18 HA -0.04 0.00 0.38 -0.51 4.44 4.27 3ixhA1 PRO 18 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 3ixhA1 PRO 18 HB3 -0.02 -0.03 0.06 -0.04 2.02 2.00 3ixhA1 PRO 18 HG2 -0.01 0.24 0.12 -0.04 2.03 2.35 3ixhA1 PRO 18 HG3 -0.00 -0.05 0.08 -0.04 2.03 2.02 3ixhA1 PRO 18 HD2 -0.05 0.17 -0.41 -0.04 3.68 3.35 3ixhA1 PRO 18 HD3 -0.00 0.10 0.08 -0.04 3.65 3.78 3ixhA1 LEU 19 H -0.10 0.38 -0.27 -0.55 8.37 7.84 3ixhA1 LEU 19 HA -0.08 -0.04 0.44 -0.75 4.35 3.91 3ixhA1 LEU 19 HB2 -0.07 0.05 0.07 -0.04 1.64 1.64 3ixhA1 LEU 19 HB3 -0.19 0.24 0.10 -0.04 1.64 1.75 3ixhA1 LEU 19 HG -0.28 -0.01 -0.35 -0.04 1.64 0.95 3ixhA1 LEU 19 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3ixhA1 LEU 19 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 3ixhA1 ILE 20 H -0.26 0.62 -0.10 -0.55 8.25 7.96 3ixhA1 ILE 20 HA -0.23 -0.06 0.36 -0.75 4.18 3.49 3ixhA1 ILE 20 HB -0.31 0.16 0.16 -0.04 1.89 1.86 3ixhA1 ILE 20 HG12 -0.23 -0.04 -0.10 -0.04 1.49 1.08 3ixhA1 ILE 20 HG13 -0.39 -0.01 -0.04 -0.04 1.21 0.72 3ixhA1 ILE 20 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.65 3ixhA1 ILE 20 HD13 -0.97 -0.01 -0.17 -0.04 0.88 -0.31 3ixhA1 GLU 21 H -0.11 0.50 -0.14 -0.55 8.60 8.31 3ixhA1 GLU 21 HA -0.04 0.02 0.41 -0.75 4.29 3.93 3ixhA1 GLU 21 HB2 -0.04 0.02 0.06 -0.04 2.09 2.10 3ixhA1 GLU 21 HB3 -0.04 0.11 0.14 -0.04 1.99 2.16 3ixhA1 GLU 21 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.18 3ixhA1 GLU 21 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 3ixhA1 GLN 22 H -0.06 0.68 0.01 -0.55 8.47 8.55 3ixhA1 GLN 22 HA -0.02 0.05 0.45 -0.75 4.36 4.08 3ixhA1 GLN 22 HB2 -0.03 0.02 0.10 -0.04 2.15 2.19 3ixhA1 GLN 22 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.94 3ixhA1 GLN 22 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.28 3ixhA1 GLN 22 HG3 -0.03 0.24 0.07 -0.04 2.39 2.63 3ixhA1 GLN 22 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 3ixhA1 GLN 22 HE22 -0.02 0.04 -0.19 -0.04 7.69 7.48 3ixhA1 GLN 23 H -0.10 0.69 -0.04 -0.55 8.47 8.47 3ixhA1 GLN 23 HA -0.02 0.08 0.62 -0.75 4.36 4.29 3ixhA1 GLN 23 HB2 -0.28 0.09 -0.00 -0.04 2.15 1.92 3ixhA1 GLN 23 HB3 -0.13 -0.07 0.02 -0.04 2.02 1.80 3ixhA1 GLN 23 HG2 -0.07 0.05 0.02 -0.04 2.40 2.36 3ixhA1 GLN 23 HG3 -0.09 -0.07 -0.06 -0.04 2.39 2.13 3ixhA1 GLN 23 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 3ixhA1 GLN 23 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.63 3ixhA1 LYS 24 H -0.07 0.24 -0.50 -0.55 8.42 7.54 3ixhA1 LYS 24 HA -0.04 0.10 0.28 -0.75 4.32 3.90 3ixhA1 LYS 24 HB2 -0.01 0.12 -0.21 -0.04 1.87 1.73 3ixhA1 LYS 24 HB3 -0.02 -0.10 0.17 -0.04 1.79 1.80 3ixhA1 LYS 24 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3ixhA1 LYS 24 HG3 -0.02 0.16 -0.16 -0.04 1.46 1.40 3ixhA1 LYS 24 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3ixhA1 LYS 24 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 3ixhA1 LYS 24 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3ixhA1 LYS 24 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.04 3ixhA1 ILE 25 H -0.10 0.28 -0.02 -0.55 8.25 7.86 3ixhA1 ILE 25 HA -0.00 0.13 0.48 -0.75 4.18 4.04 3ixhA1 ILE 25 HB -0.14 -0.03 0.04 -0.04 1.89 1.72 3ixhA1 ILE 25 HG12 -0.19 0.00 -0.11 -0.04 1.49 1.15 3ixhA1 ILE 25 HG13 -0.23 0.04 -0.31 -0.04 1.21 0.67 3ixhA1 ILE 25 HG23 0.03 -0.05 -0.24 -0.04 0.93 0.63 3ixhA1 ILE 25 HD13 -0.80 -0.01 -0.16 -0.04 0.88 -0.14 3ixhA1 PRO 26 HA 0.05 0.05 0.42 -0.51 4.44 4.45 3ixhA1 PRO 26 HB2 0.09 0.13 0.06 -0.04 2.28 2.52 3ixhA1 PRO 26 HB3 -0.14 -0.06 0.09 -0.04 2.02 1.86 3ixhA1 PRO 26 HG2 0.08 0.12 0.12 -0.04 2.03 2.31 3ixhA1 PRO 26 HG3 -0.09 0.03 0.11 -0.04 2.03 2.04 3ixhA1 PRO 26 HD2 0.11 0.02 0.04 -0.04 3.68 3.80 3ixhA1 PRO 26 HD3 0.04 0.28 0.32 -0.04 3.65 4.25 3ixhA1 GLY 27 H 0.18 0.14 -0.05 -0.55 8.43 8.16 3ixhA1 GLY 27 HA2 0.25 0.18 0.76 -0.51 4.01 4.69 3ixhA1 GLY 27 HA3 0.29 0.16 0.20 -0.51 4.01 4.15 3ixhA1 MET 28 H 0.36 0.65 0.27 -0.55 8.47 9.19 3ixhA1 MET 28 HA 0.23 0.28 1.03 -0.75 4.52 5.31 3ixhA1 MET 28 HB2 0.07 -0.02 -0.27 -0.04 2.15 1.89 3ixhA1 MET 28 HB3 0.17 -0.05 -0.06 -0.04 2.03 2.05 3ixhA1 MET 28 HG2 0.12 -0.05 -0.27 -0.04 2.63 2.39 3ixhA1 MET 28 HG3 0.09 0.17 0.01 -0.04 2.56 2.79 3ixhA1 MET 28 HE3 0.01 -0.02 -0.13 -0.04 2.10 1.92 3ixhA1 ALA 29 H -0.02 0.71 0.41 -0.55 8.40 8.95 3ixhA1 ALA 29 HA 0.34 0.27 0.99 -0.75 4.34 5.19 3ixhA1 ALA 29 HB3 0.15 -0.03 0.05 -0.04 1.41 1.54 3ixhA1 VAL 30 H 0.35 0.60 0.37 -0.55 8.24 9.02 3ixhA1 VAL 30 HA 0.22 0.32 1.07 -0.75 4.13 4.99 3ixhA1 VAL 30 HB 0.47 -0.06 0.03 -0.04 2.12 2.52 3ixhA1 VAL 30 HG13 0.16 0.02 -0.15 -0.04 0.97 0.96 3ixhA1 VAL 30 HG23 0.23 -0.02 -0.21 -0.04 0.95 0.91 3ixhA1 ALA 31 H 0.20 0.41 0.35 -0.55 8.40 8.81 3ixhA1 ALA 31 HA 0.17 0.39 1.01 -0.75 4.34 5.15 3ixhA1 ALA 31 HB3 0.16 -0.03 0.02 -0.04 1.41 1.52 3ixhA1 VAL 32 H 0.19 0.63 0.35 -0.55 8.24 8.85 3ixhA1 VAL 32 HA 0.10 0.25 1.10 -0.75 4.13 4.83 3ixhA1 VAL 32 HB 0.26 -0.05 0.12 -0.04 2.12 2.42 3ixhA1 VAL 32 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 3ixhA1 VAL 32 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 3ixhA1 ILE 33 H 0.04 0.92 0.34 -0.55 8.25 9.00 3ixhA1 ILE 33 HA 0.00 0.25 0.93 -0.75 4.18 4.62 3ixhA1 ILE 33 HB -0.05 -0.08 0.05 -0.04 1.89 1.77 3ixhA1 ILE 33 HG12 -0.07 0.05 -0.16 -0.04 1.49 1.26 3ixhA1 ILE 33 HG13 -0.06 -0.00 -0.19 -0.04 1.21 0.91 3ixhA1 ILE 33 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.55 3ixhA1 ILE 33 HD13 0.01 -0.07 -0.40 -0.04 0.88 0.37 3ixhA1 TYR 34 H 0.14 0.66 0.21 -0.55 8.29 8.75 3ixhA1 TYR 34 HA 0.01 0.18 0.90 -0.75 4.56 4.89 3ixhA1 TYR 34 HB2 0.10 -0.02 -0.19 -0.04 3.06 2.91 3ixhA1 TYR 34 HB3 0.28 0.02 0.12 -0.04 2.98 3.36 3ixhA1 TYR 34 HD2 0.07 -0.00 -0.04 -0.04 7.15 7.14 3ixhA1 TYR 34 HE2 0.01 0.07 -0.01 -0.04 6.85 6.88 3ixhA1 GLN 35 H -0.22 0.57 0.26 -0.55 8.47 8.53 3ixhA1 GLN 35 HA -0.17 0.08 0.39 -0.75 4.36 3.91 3ixhA1 GLN 35 HB2 -0.12 0.08 -0.01 -0.04 2.15 2.05 3ixhA1 GLN 35 HB3 -0.13 -0.02 0.19 -0.04 2.02 2.02 3ixhA1 GLN 35 HG2 -0.39 0.12 0.07 -0.04 2.40 2.16 3ixhA1 GLN 35 HG3 -1.09 -0.06 -0.13 -0.04 2.39 1.07 3ixhA1 GLN 35 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 3ixhA1 GLN 35 HE22 -0.24 -0.01 -0.04 -0.04 7.69 7.36 3ixhA1 GLY 36 H -0.08 0.12 -0.20 -0.55 8.43 7.72 3ixhA1 GLY 36 HA2 -0.08 -0.02 0.21 -0.51 4.01 3.61 3ixhA1 GLY 36 HA3 -0.07 0.10 0.50 -0.51 4.01 4.04 3ixhA1 LYS 37 H -0.03 0.18 -0.27 -0.55 8.42 7.75 3ixhA1 LYS 37 HA -0.15 0.20 0.82 -0.75 4.32 4.43 3ixhA1 LYS 37 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 3ixhA1 LYS 37 HB3 -0.39 0.02 0.03 -0.04 1.79 1.40 3ixhA1 LYS 37 HG2 -0.07 0.05 -0.01 -0.04 1.46 1.39 3ixhA1 LYS 37 HG3 -0.01 0.08 -0.32 -0.04 1.46 1.17 3ixhA1 LYS 37 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 3ixhA1 LYS 37 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 3ixhA1 LYS 37 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3ixhA1 LYS 37 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3ixhA1 PRO 38 HA -0.25 0.30 0.89 -0.51 4.44 4.87 3ixhA1 PRO 38 HB2 -0.73 -0.03 -0.08 -0.04 2.28 1.40 3ixhA1 PRO 38 HB3 -0.17 -0.01 -0.04 -0.04 2.02 1.75 3ixhA1 PRO 38 HG2 -0.16 0.00 0.06 -0.04 2.03 1.89 3ixhA1 PRO 38 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 3ixhA1 PRO 38 HD2 -0.21 0.11 0.23 -0.04 3.68 3.77 3ixhA1 PRO 38 HD3 -0.13 0.17 0.00 -0.04 3.65 3.65 3ixhA1 TYR 39 H -0.19 0.48 0.36 -0.55 8.29 8.38 3ixhA1 TYR 39 HA -0.35 0.13 0.85 -0.75 4.56 4.44 3ixhA1 TYR 39 HB2 0.03 -0.04 0.14 -0.04 3.06 3.15 3ixhA1 TYR 39 HB3 -0.23 0.02 0.03 -0.04 2.98 2.76 3ixhA1 TYR 39 HD2 -0.07 0.04 0.00 -0.04 7.15 7.08 3ixhA1 TYR 39 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 3ixhA1 TYR 40 H -0.23 0.19 0.19 -0.55 8.29 7.89 3ixhA1 TYR 40 HA 0.05 0.36 0.98 -0.75 4.56 5.20 3ixhA1 TYR 40 HB2 -0.13 -0.01 0.03 -0.04 3.06 2.92 3ixhA1 TYR 40 HB3 -0.03 -0.04 -0.00 -0.04 2.98 2.87 3ixhA1 TYR 40 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.05 3ixhA1 TYR 40 HE2 -0.02 0.07 -0.14 -0.04 6.85 6.72 3ixhA1 PHE 41 H 0.30 0.45 0.36 -0.55 8.34 8.89 3ixhA1 PHE 41 HA -0.20 0.12 0.80 -0.75 4.62 4.59 3ixhA1 PHE 41 HB2 0.08 -0.05 0.03 -0.04 3.15 3.17 3ixhA1 PHE 41 HB3 -0.72 0.03 -0.01 -0.04 3.06 2.32 3ixhA1 PHE 41 HD2 -0.13 0.06 -0.14 -0.04 7.28 7.03 3ixhA1 PHE 41 HE2 -0.00 -0.00 -0.14 -0.04 7.38 7.20 3ixhA1 PHE 41 HZ -0.07 -0.04 -0.21 -0.04 7.32 6.96 3ixhA1 THR 42 H -0.34 0.25 0.20 -0.55 8.28 7.83 3ixhA1 THR 42 HA 0.18 0.27 0.98 -0.75 4.39 5.07 3ixhA1 THR 42 HB 0.10 0.08 -0.05 -0.04 4.32 4.40 3ixhA1 THR 42 HG23 0.09 -0.08 -0.34 -0.04 1.22 0.85 3ixhA1 TRP 43 H 0.41 0.62 0.35 -0.55 7.97 8.80 3ixhA1 TRP 43 HA 0.06 0.12 0.82 -0.75 4.62 4.87 3ixhA1 TRP 43 HB2 0.09 -0.03 0.02 -0.04 3.23 3.27 3ixhA1 TRP 43 HB3 0.07 0.03 -0.03 -0.04 3.23 3.26 3ixhA1 TRP 43 HD1 0.08 -0.01 0.01 -0.04 7.22 7.26 3ixhA1 TRP 43 HE1 0.17 -0.01 -0.04 -0.04 10.20 10.28 3ixhA1 TRP 43 HE3 0.10 0.12 -0.33 -0.04 7.59 7.44 3ixhA1 TRP 43 HZ2 -0.09 0.00 -0.11 -0.04 7.44 7.20 3ixhA1 TRP 43 HZ3 0.07 0.00 -0.27 -0.04 7.13 6.89 3ixhA1 TRP 43 HH2 -0.29 0.01 -0.19 -0.04 7.19 6.68 3ixhA1 GLY 44 H 0.15 0.10 0.18 -0.55 8.43 8.32 3ixhA1 GLY 44 HA2 0.09 0.01 0.40 -0.51 4.01 4.00 3ixhA1 GLY 44 HA3 0.21 0.29 0.44 -0.51 4.01 4.45 3ixhA1 TYR 45 H 0.29 0.84 0.35 -0.55 8.29 9.21 3ixhA1 TYR 45 HA 0.10 0.11 0.70 -0.75 4.56 4.72 3ixhA1 TYR 45 HB2 0.03 0.02 -0.04 -0.04 3.06 3.03 3ixhA1 TYR 45 HB3 0.07 -0.08 -0.38 -0.04 2.98 2.55 3ixhA1 TYR 45 HD2 0.05 0.03 -0.21 -0.04 7.15 6.98 3ixhA1 TYR 45 HE2 0.04 0.05 -0.03 -0.04 6.85 6.86 3ixhA1 ALA 46 H 0.17 0.65 0.12 -0.55 8.40 8.79 3ixhA1 ALA 46 HA 0.17 0.12 0.70 -0.75 4.34 4.58 3ixhA1 ALA 46 HB3 0.07 -0.00 -0.08 -0.04 1.41 1.35 3ixhA1 ASP 47 H 0.27 0.42 -0.03 -0.55 8.40 8.52 3ixhA1 ASP 47 HA 0.45 0.12 0.69 -0.75 4.63 5.13 3ixhA1 ASP 47 HB2 0.34 0.17 -0.11 -0.04 2.71 3.07 3ixhA1 ASP 47 HB3 0.23 -0.07 0.09 -0.04 2.70 2.91 3ixhA1 ILE 48 H 0.19 0.23 0.03 -0.55 8.25 8.15 3ixhA1 ILE 48 HA -0.16 0.12 0.25 -0.75 4.18 3.63 3ixhA1 ILE 48 HB -0.23 -0.02 0.08 -0.04 1.89 1.68 3ixhA1 ILE 48 HG12 -0.24 0.04 -0.04 -0.04 1.49 1.21 3ixhA1 ILE 48 HG13 -0.41 -0.02 -0.05 -0.04 1.21 0.70 3ixhA1 ILE 48 HG23 -0.30 0.02 -0.06 -0.04 0.93 0.55 3ixhA1 ILE 48 HD13 -0.69 0.02 -0.01 -0.04 0.88 0.16 3ixhA1 ALA 49 H 0.01 0.05 -0.04 -0.55 8.40 7.87 3ixhA1 ALA 49 HA -0.06 0.12 0.36 -0.75 4.34 4.01 3ixhA1 ALA 49 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 3ixhA1 LYS 50 H 0.07 0.02 -0.29 -0.55 8.42 7.67 3ixhA1 LYS 50 HA 0.04 0.20 0.73 -0.75 4.32 4.54 3ixhA1 LYS 50 HB2 0.12 -0.03 0.01 -0.04 1.87 1.93 3ixhA1 LYS 50 HB3 0.08 0.04 0.12 -0.04 1.79 1.99 3ixhA1 LYS 50 HG2 0.05 0.05 -0.05 -0.04 1.46 1.47 3ixhA1 LYS 50 HG3 0.06 -0.10 -0.09 -0.04 1.46 1.30 3ixhA1 LYS 50 HD2 0.15 0.02 -0.02 -0.04 1.69 1.80 3ixhA1 LYS 50 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 3ixhA1 LYS 50 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 3ixhA1 LYS 50 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.98 3ixhA1 LYS 51 H 0.05 0.25 -0.54 -0.55 8.42 7.63 3ixhA1 LYS 51 HA 0.23 0.05 0.26 -0.75 4.32 4.11 3ixhA1 LYS 51 HB2 0.10 0.06 -0.20 -0.04 1.87 1.80 3ixhA1 LYS 51 HB3 0.26 -0.05 0.17 -0.04 1.79 2.12 3ixhA1 LYS 51 HG2 -0.12 0.06 0.05 -0.04 1.46 1.41 3ixhA1 LYS 51 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 3ixhA1 LYS 51 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 3ixhA1 LYS 51 HD3 0.12 -0.03 0.01 -0.04 1.68 1.74 3ixhA1 LYS 51 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 3ixhA1 LYS 51 HE3 -0.10 0.06 0.01 -0.04 2.99 2.92 3ixhA1 GLN 52 H 0.20 0.09 -0.31 -0.55 8.47 7.90 3ixhA1 GLN 52 HA 0.10 0.19 0.67 -0.75 4.36 4.57 3ixhA1 GLN 52 HB2 0.15 -0.12 0.07 -0.04 2.15 2.21 3ixhA1 GLN 52 HB3 0.10 0.06 -0.03 -0.04 2.02 2.12 3ixhA1 GLN 52 HG2 0.07 0.04 0.00 -0.04 2.40 2.47 3ixhA1 GLN 52 HG3 0.08 0.06 -0.00 -0.04 2.39 2.48 3ixhA1 GLN 52 HE21 0.12 -0.06 -0.02 -0.04 6.97 6.97 3ixhA1 GLN 52 HE22 0.13 0.04 -0.04 -0.04 7.69 7.78 3ixhA1 PRO 53 HA -0.20 0.15 0.55 -0.51 4.44 4.43 3ixhA1 PRO 53 HB2 -0.06 0.16 -0.07 -0.04 2.28 2.27 3ixhA1 PRO 53 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 3ixhA1 PRO 53 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.90 3ixhA1 PRO 53 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 3ixhA1 PRO 53 HD2 0.03 0.03 0.22 -0.04 3.68 3.93 3ixhA1 PRO 53 HD3 0.02 0.30 0.30 -0.04 3.65 4.23 3ixhA1 VAL 54 H 0.02 0.55 0.16 -0.55 8.24 8.42 3ixhA1 VAL 54 HA 0.10 0.02 0.62 -0.75 4.13 4.12 3ixhA1 VAL 54 HB 0.18 0.02 -0.04 -0.04 2.12 2.23 3ixhA1 VAL 54 HG13 0.36 -0.01 -0.24 -0.04 0.97 1.04 3ixhA1 VAL 54 HG23 0.28 -0.03 -0.27 -0.04 0.95 0.88 3ixhA1 THR 55 H 0.08 0.15 0.21 -0.55 8.28 8.17 3ixhA1 THR 55 HA 0.01 0.25 0.65 -0.75 4.39 4.55 3ixhA1 THR 55 HB -0.03 -0.05 0.15 -0.04 4.32 4.36 3ixhA1 THR 55 HG23 -0.01 0.08 -0.19 -0.04 1.22 1.06 3ixhA1 GLN 56 H -0.05 0.24 0.10 -0.55 8.47 8.22 3ixhA1 GLN 56 HA -0.06 0.05 0.61 -0.75 4.36 4.20 3ixhA1 GLN 56 HB2 -0.17 0.06 0.07 -0.04 2.15 2.07 3ixhA1 GLN 56 HB3 -0.35 -0.02 0.12 -0.04 2.02 1.73 3ixhA1 GLN 56 HG2 -0.26 -0.00 -0.02 -0.04 2.40 2.08 3ixhA1 GLN 56 HG3 -0.10 -0.03 0.02 -0.04 2.39 2.24 3ixhA1 GLN 56 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.94 3ixhA1 GLN 56 HE22 -0.06 -0.00 -0.07 -0.04 7.69 7.52 3ixhA1 GLN 57 H -0.03 -0.01 -0.47 -0.55 8.47 7.41 3ixhA1 GLN 57 HA -0.09 0.19 0.88 -0.75 4.36 4.58 3ixhA1 GLN 57 HB2 -0.05 0.03 -0.03 -0.04 2.15 2.05 3ixhA1 GLN 57 HB3 -0.12 0.04 0.08 -0.04 2.02 1.99 3ixhA1 GLN 57 HG2 -0.10 -0.12 -0.20 -0.04 2.40 1.94 3ixhA1 GLN 57 HG3 -0.10 0.05 -0.06 -0.04 2.39 2.23 3ixhA1 GLN 57 HE21 -0.17 0.02 -0.08 -0.04 6.97 6.69 3ixhA1 GLN 57 HE22 -0.13 -0.04 -0.14 -0.04 7.69 7.34 3ixhA1 THR 58 H 0.05 0.20 -0.10 -0.55 8.28 7.89 3ixhA1 THR 58 HA -0.01 0.25 0.60 -0.75 4.39 4.47 3ixhA1 THR 58 HB 0.17 0.01 0.13 -0.04 4.32 4.60 3ixhA1 THR 58 HG23 -0.40 0.03 -0.13 -0.04 1.22 0.69 3ixhA1 LEU 59 H -0.02 0.75 0.30 -0.55 8.37 8.85 3ixhA1 LEU 59 HA 0.08 0.21 0.63 -0.75 4.35 4.50 3ixhA1 LEU 59 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.54 3ixhA1 LEU 59 HB3 -0.13 -0.06 -0.18 -0.04 1.64 1.22 3ixhA1 LEU 59 HG 0.04 0.10 -0.18 -0.04 1.64 1.56 3ixhA1 LEU 59 HD13 -0.11 -0.02 -0.20 -0.04 0.93 0.56 3ixhA1 LEU 59 HD23 0.12 -0.02 -0.29 -0.04 0.89 0.65 3ixhA1 PHE 60 H 0.29 0.70 0.27 -0.55 8.34 9.04 3ixhA1 PHE 60 HA 0.01 0.17 0.81 -0.75 4.62 4.85 3ixhA1 PHE 60 HB2 0.09 -0.01 -0.06 -0.04 3.15 3.13 3ixhA1 PHE 60 HB3 0.16 0.07 -0.13 -0.04 3.06 3.12 3ixhA1 PHE 60 HD2 0.35 0.08 -0.25 -0.04 7.28 7.42 3ixhA1 PHE 60 HE2 0.21 -0.01 -0.18 -0.04 7.38 7.37 3ixhA1 PHE 60 HZ 0.21 -0.04 -0.25 -0.04 7.32 7.20 3ixhA1 GLU 61 H -1.39 0.16 0.04 -0.55 8.60 6.87 3ixhA1 GLU 61 HA -0.22 0.15 0.71 -0.75 4.29 4.18 3ixhA1 GLU 61 HB2 -1.06 -0.03 0.08 -0.04 2.09 1.04 3ixhA1 GLU 61 HB3 -0.16 -0.06 -0.03 -0.04 1.99 1.71 3ixhA1 GLU 61 HG2 -0.14 0.08 -0.00 -0.04 2.34 2.23 3ixhA1 GLU 61 HG3 -0.37 0.07 -0.01 -0.04 2.34 1.99 3ixhA1 LEU 62 H -0.05 0.79 0.31 -0.55 8.37 8.87 3ixhA1 LEU 62 HA 0.09 0.13 0.44 -0.75 4.35 4.25 3ixhA1 LEU 62 HB2 0.02 0.08 -0.03 -0.04 1.64 1.67 3ixhA1 LEU 62 HB3 0.09 -0.12 -0.14 -0.04 1.64 1.43 3ixhA1 LEU 62 HG -0.02 0.09 -0.19 -0.04 1.64 1.48 3ixhA1 LEU 62 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.60 3ixhA1 LEU 62 HD23 0.10 -0.01 -0.26 -0.04 0.89 0.69 3ixhA1 GLY 63 H 0.02 0.10 -0.19 -0.55 8.43 7.82 3ixhA1 GLY 63 HA2 0.06 0.20 0.32 -0.51 4.01 4.08 3ixhA1 GLY 63 HA3 0.09 -0.01 0.31 -0.51 4.01 3.89 3ixhA1 SER 64 H 0.10 0.02 0.34 -0.55 8.46 8.38 3ixhA1 SER 64 HA 0.10 0.21 0.46 -0.75 4.49 4.50 3ixhA1 SER 64 HB2 0.15 -0.02 0.36 -0.04 3.95 4.39 3ixhA1 SER 64 HB3 0.24 0.09 0.24 -0.04 3.93 4.47 3ixhA1 VAL 65 H 0.10 0.28 -0.43 -0.55 8.24 7.64 3ixhA1 VAL 65 HA 0.01 0.11 0.50 -0.75 4.13 4.00 3ixhA1 VAL 65 HB 0.11 0.06 -0.10 -0.04 2.12 2.15 3ixhA1 VAL 65 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.89 3ixhA1 VAL 65 HG23 0.11 -0.00 -0.35 -0.04 0.95 0.67 3ixhA1 SER 66 H 0.09 0.74 -0.26 -0.55 8.46 8.48 3ixhA1 SER 66 HA 0.23 -0.02 0.36 -0.75 4.49 4.31 3ixhA1 SER 66 HB2 0.07 0.13 -0.29 -0.04 3.95 3.82 3ixhA1 SER 66 HB3 0.07 -0.04 -0.09 -0.04 3.93 3.82 3ixhA1 LYS 67 H 0.07 0.47 -0.42 -0.55 8.42 7.99 3ixhA1 LYS 67 HA 0.09 0.05 0.43 -0.75 4.32 4.14 3ixhA1 LYS 67 HB2 0.07 0.20 0.14 -0.04 1.87 2.23 3ixhA1 LYS 67 HB3 0.07 -0.06 0.14 -0.04 1.79 1.91 3ixhA1 LYS 67 HG2 0.07 -0.07 0.13 -0.04 1.46 1.55 3ixhA1 LYS 67 HG3 0.08 0.10 0.18 -0.04 1.46 1.78 3ixhA1 LYS 67 HD2 0.17 0.07 0.15 -0.04 1.69 2.04 3ixhA1 LYS 67 HD3 0.16 0.01 0.10 -0.04 1.68 1.91 3ixhA1 LYS 67 HE2 -0.46 -0.05 -0.01 -0.04 2.99 2.44 3ixhA1 LYS 67 HE3 -0.02 -0.09 0.07 -0.04 2.99 2.91 3ixhA1 THR 68 H -0.12 0.43 -0.39 -0.55 8.28 7.66 3ixhA1 THR 68 HA -0.42 0.10 0.50 -0.75 4.39 3.82 3ixhA1 THR 68 HB -1.21 0.01 -0.04 -0.04 4.32 3.03 3ixhA1 THR 68 HG23 -1.29 0.01 -0.13 -0.04 1.22 -0.22 3ixhA1 PHE 69 H 0.11 0.25 -0.19 -0.55 8.34 7.95 3ixhA1 PHE 69 HA 0.02 0.07 0.42 -0.75 4.62 4.37 3ixhA1 PHE 69 HB2 -0.11 0.17 0.09 -0.04 3.15 3.26 3ixhA1 PHE 69 HB3 -0.21 -0.05 -0.06 -0.04 3.06 2.69 3ixhA1 PHE 69 HD2 -0.47 0.03 -0.06 -0.04 7.28 6.73 3ixhA1 PHE 69 HE2 -0.73 0.01 -0.18 -0.04 7.38 6.44 3ixhA1 PHE 69 HZ -0.91 -0.02 -0.18 -0.04 7.32 6.17 3ixhA1 THR 70 H 0.20 0.44 -0.15 -0.55 8.28 8.23 3ixhA1 THR 70 HA 0.24 -0.04 0.42 -0.75 4.39 4.26 3ixhA1 THR 70 HB 0.16 0.11 0.11 -0.04 4.32 4.67 3ixhA1 THR 70 HG23 0.27 -0.02 -0.07 -0.04 1.22 1.36 3ixhA1 GLY 71 H 0.12 0.63 -0.22 -0.55 8.43 8.41 3ixhA1 GLY 71 HA2 0.21 -0.06 0.35 -0.51 4.01 4.00 3ixhA1 GLY 71 HA3 0.11 0.34 0.11 -0.51 4.01 4.06 3ixhA1 VAL 72 H 0.21 0.53 -0.16 -0.55 8.24 8.27 3ixhA1 VAL 72 HA 0.19 0.13 0.48 -0.75 4.13 4.18 3ixhA1 VAL 72 HB 0.47 0.03 0.10 -0.04 2.12 2.68 3ixhA1 VAL 72 HG13 0.27 -0.03 -0.22 -0.04 0.97 0.96 3ixhA1 VAL 72 HG23 0.28 0.04 0.02 -0.04 0.95 1.25 3ixhA1 LEU 73 H 0.12 0.73 -0.10 -0.55 8.37 8.58 3ixhA1 LEU 73 HA -0.00 0.02 0.48 -0.75 4.35 4.09 3ixhA1 LEU 73 HB2 -0.14 0.00 0.01 -0.04 1.64 1.48 3ixhA1 LEU 73 HB3 -0.06 0.10 0.04 -0.04 1.64 1.68 3ixhA1 LEU 73 HG -0.17 0.02 -0.29 -0.04 1.64 1.15 3ixhA1 LEU 73 HD13 -0.20 -0.02 -0.20 -0.04 0.93 0.47 3ixhA1 LEU 73 HD23 -0.61 -0.03 -0.15 -0.04 0.89 0.05 3ixhA1 GLY 74 H 0.14 0.60 -0.20 -0.55 8.43 8.43 3ixhA1 GLY 74 HA2 -0.07 0.01 0.44 -0.51 4.01 3.87 3ixhA1 GLY 74 HA3 0.28 0.08 0.24 -0.51 4.01 4.10 3ixhA1 GLY 75 H 0.16 0.68 -0.11 -0.55 8.43 8.62 3ixhA1 GLY 75 HA2 0.11 -0.04 0.41 -0.51 4.01 3.98 3ixhA1 GLY 75 HA3 0.12 0.24 0.38 -0.51 4.01 4.23 3ixhA1 ASP 76 H 0.06 0.57 -0.23 -0.55 8.40 8.25 3ixhA1 ASP 76 HA 0.03 0.06 0.48 -0.75 4.63 4.44 3ixhA1 ASP 76 HB2 0.03 -0.01 -0.01 -0.04 2.71 2.68 3ixhA1 ASP 76 HB3 0.01 0.15 0.08 -0.04 2.70 2.90 3ixhA1 ALA 77 H -0.00 0.46 -0.30 -0.55 8.40 8.01 3ixhA1 ALA 77 HA -0.04 0.00 0.48 -0.75 4.34 4.03 3ixhA1 ALA 77 HB3 -0.08 0.04 0.09 -0.04 1.41 1.41 3ixhA1 ILE 78 H 0.03 0.53 -0.10 -0.55 8.25 8.16 3ixhA1 ILE 78 HA 0.03 0.23 0.58 -0.75 4.18 4.27 3ixhA1 ILE 78 HB 0.06 0.20 0.15 -0.04 1.89 2.26 3ixhA1 ILE 78 HG12 0.08 -0.16 -0.15 -0.04 1.49 1.22 3ixhA1 ILE 78 HG13 0.08 0.11 -0.05 -0.04 1.21 1.31 3ixhA1 ILE 78 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 3ixhA1 ILE 78 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 3ixhA1 ALA 79 H 0.03 0.54 -0.07 -0.55 8.40 8.35 3ixhA1 ALA 79 HA 0.02 0.04 0.44 -0.75 4.34 4.08 3ixhA1 ALA 79 HB3 0.02 -0.01 0.16 -0.04 1.41 1.54 3ixhA1 ARG 80 H 0.00 0.39 -0.42 -0.55 8.46 7.88 3ixhA1 ARG 80 HA 0.00 0.05 0.65 -0.75 4.34 4.29 3ixhA1 ARG 80 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 3ixhA1 ARG 80 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 3ixhA1 ARG 80 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 3ixhA1 ARG 80 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 3ixhA1 ARG 80 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.12 3ixhA1 ARG 80 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 3ixhA1 GLY 81 H 0.01 0.52 -0.51 -0.55 8.43 7.92 3ixhA1 GLY 81 HA2 0.02 0.06 0.32 -0.51 4.01 3.91 3ixhA1 GLY 81 HA3 0.02 0.00 0.41 -0.51 4.01 3.93 3ixhA1 GLU 82 H 0.00 0.29 -0.27 -0.55 8.60 8.08 3ixhA1 GLU 82 HA 0.02 0.10 0.67 -0.75 4.29 4.33 3ixhA1 GLU 82 HB2 -0.03 0.10 0.08 -0.04 2.09 2.20 3ixhA1 GLU 82 HB3 -0.03 -0.07 -0.06 -0.04 1.99 1.79 3ixhA1 GLU 82 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 3ixhA1 GLU 82 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.23 3ixhA1 ILE 83 H 0.01 0.28 -0.10 -0.55 8.25 7.89 3ixhA1 ILE 83 HA 0.12 0.19 0.59 -0.75 4.18 4.32 3ixhA1 ILE 83 HB -0.10 -0.04 -0.02 -0.04 1.89 1.69 3ixhA1 ILE 83 HG12 -0.06 -0.04 -0.33 -0.04 1.49 1.01 3ixhA1 ILE 83 HG13 0.02 -0.08 -0.46 -0.04 1.21 0.65 3ixhA1 ILE 83 HG23 -0.41 0.01 -0.18 -0.04 0.93 0.30 3ixhA1 ILE 83 HD13 -0.08 0.02 -0.11 -0.04 0.88 0.67 3ixhA1 LYS 84 H 0.15 0.25 0.12 -0.55 8.42 8.39 3ixhA1 LYS 84 HA 0.07 0.24 0.80 -0.75 4.32 4.67 3ixhA1 LYS 84 HB2 0.09 -0.07 0.03 -0.04 1.87 1.89 3ixhA1 LYS 84 HB3 0.07 -0.06 0.07 -0.04 1.79 1.83 3ixhA1 LYS 84 HG2 0.06 0.17 -0.15 -0.04 1.46 1.49 3ixhA1 LYS 84 HG3 0.08 0.02 -0.24 -0.04 1.46 1.28 3ixhA1 LYS 84 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 3ixhA1 LYS 84 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 3ixhA1 LYS 84 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 3ixhA1 LYS 84 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 3ixhA1 LEU 85 H 0.07 0.26 0.09 -0.55 8.37 8.24 3ixhA1 LEU 85 HA 0.09 0.07 0.39 -0.75 4.35 4.14 3ixhA1 LEU 85 HB2 0.02 0.05 0.05 -0.04 1.64 1.73 3ixhA1 LEU 85 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 3ixhA1 LEU 85 HG 0.05 -0.01 -0.03 -0.04 1.64 1.62 3ixhA1 LEU 85 HD13 -0.13 0.03 -0.05 -0.04 0.93 0.75 3ixhA1 LEU 85 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.65 3ixhA1 SER 86 H 0.06 0.05 -0.34 -0.55 8.46 7.68 3ixhA1 SER 86 HA 0.02 0.12 0.50 -0.75 4.49 4.38 3ixhA1 SER 86 HB2 0.04 0.05 0.08 -0.04 3.95 4.07 3ixhA1 SER 86 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 3ixhA1 ASP 87 H 0.12 0.31 -0.42 -0.55 8.40 7.86 3ixhA1 ASP 87 HA 0.09 0.11 0.47 -0.75 4.63 4.55 3ixhA1 ASP 87 HB2 0.31 0.06 0.11 -0.04 2.71 3.15 3ixhA1 ASP 87 HB3 0.19 0.11 -0.01 -0.04 2.70 2.94 3ixhA1 PRO 88 HA 0.17 0.16 0.50 -0.51 4.44 4.77 3ixhA1 PRO 88 HB2 0.08 -0.17 0.02 -0.04 2.28 2.17 3ixhA1 PRO 88 HB3 0.13 0.24 0.12 -0.04 2.02 2.47 3ixhA1 PRO 88 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 3ixhA1 PRO 88 HG3 0.09 0.12 0.09 -0.04 2.03 2.29 3ixhA1 PRO 88 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 3ixhA1 PRO 88 HD3 0.07 0.20 0.26 -0.04 3.65 4.14 3ixhA1 THR 89 H 0.26 0.77 0.33 -0.55 8.28 9.10 3ixhA1 THR 89 HA 0.25 0.03 0.32 -0.75 4.39 4.23 3ixhA1 THR 89 HB 0.31 0.06 0.12 -0.04 4.32 4.77 3ixhA1 THR 89 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 3ixhA1 THR 90 H 0.15 0.18 -0.20 -0.55 8.28 7.87 3ixhA1 THR 90 HA 0.01 0.17 0.25 -0.75 4.39 4.07 3ixhA1 THR 90 HB 0.10 -0.02 0.01 -0.04 4.32 4.37 3ixhA1 THR 90 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 3ixhA1 LYS 91 H -0.01 0.35 -0.51 -0.55 8.42 7.69 3ixhA1 LYS 91 HA -0.14 0.03 0.32 -0.75 4.32 3.78 3ixhA1 LYS 91 HB2 -0.14 -0.06 0.06 -0.04 1.87 1.68 3ixhA1 LYS 91 HB3 -0.31 0.18 0.04 -0.04 1.79 1.66 3ixhA1 LYS 91 HG2 -1.06 0.03 -0.13 -0.04 1.46 0.26 3ixhA1 LYS 91 HG3 -0.34 -0.02 0.07 -0.04 1.46 1.14 3ixhA1 LYS 91 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.51 3ixhA1 LYS 91 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.51 3ixhA1 LYS 91 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3ixhA1 LYS 91 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.85 3ixhA1 TYR 92 H 0.05 0.47 -0.29 -0.55 8.29 7.98 3ixhA1 TYR 92 HA 0.01 0.19 0.93 -0.75 4.56 4.94 3ixhA1 TYR 92 HB2 -0.01 0.01 0.01 -0.04 3.06 3.02 3ixhA1 TYR 92 HB3 -0.06 -0.02 0.14 -0.04 2.98 3.01 3ixhA1 TYR 92 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 3ixhA1 TYR 92 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 3ixhA1 TRP 93 H 0.18 0.29 -0.19 -0.55 7.97 7.71 3ixhA1 TRP 93 HA -0.05 0.12 0.49 -0.75 4.62 4.42 3ixhA1 TRP 93 HB2 -0.13 0.05 -0.07 -0.04 3.23 3.04 3ixhA1 TRP 93 HB3 -0.21 -0.04 0.14 -0.04 3.23 3.08 3ixhA1 TRP 93 HD1 -0.06 -0.00 -0.02 -0.04 7.22 7.10 3ixhA1 TRP 93 HE1 -0.04 -0.04 -0.03 -0.04 10.20 10.05 3ixhA1 TRP 93 HE3 -0.41 0.05 -0.06 -0.04 7.59 7.12 3ixhA1 TRP 93 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.36 3ixhA1 TRP 93 HZ3 -0.51 0.02 -0.06 -0.04 7.13 6.54 3ixhA1 TRP 93 HH2 0.17 -0.05 -0.27 -0.04 7.19 7.00 3ixhA1 PRO 94 HA 0.00 0.22 0.36 -0.51 4.44 4.52 3ixhA1 PRO 94 HB2 0.04 -0.06 -0.03 -0.04 2.28 2.19 3ixhA1 PRO 94 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3ixhA1 PRO 94 HG2 0.04 -0.00 -0.01 -0.04 2.03 2.02 3ixhA1 PRO 94 HG3 0.01 0.17 -0.03 -0.04 2.03 2.14 3ixhA1 PRO 94 HD2 0.16 0.03 0.00 -0.04 3.68 3.83 3ixhA1 PRO 94 HD3 0.11 0.16 -0.42 -0.04 3.65 3.46 3ixhA1 GLU 95 H 0.06 0.09 -0.30 -0.55 8.60 7.90 3ixhA1 GLU 95 HA -0.09 0.08 0.39 -0.75 4.29 3.92 3ixhA1 GLU 95 HB2 -0.26 0.00 -0.05 -0.04 2.09 1.74 3ixhA1 GLU 95 HB3 -0.14 -0.04 0.07 -0.04 1.99 1.84 3ixhA1 GLU 95 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.33 3ixhA1 GLU 95 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3ixhA1 LEU 96 H -0.36 0.52 -0.56 -0.55 8.37 7.43 3ixhA1 LEU 96 HA -0.55 -0.04 0.48 -0.75 4.35 3.49 3ixhA1 LEU 96 HB2 -0.68 0.09 0.11 -0.04 1.64 1.12 3ixhA1 LEU 96 HB3 -0.47 0.01 0.17 -0.04 1.64 1.31 3ixhA1 LEU 96 HG -1.48 0.02 -0.08 -0.04 1.64 0.05 3ixhA1 LEU 96 HD13 -1.26 -0.02 -0.09 -0.04 0.93 -0.48 3ixhA1 LEU 96 HD23 -1.27 -0.01 -0.07 -0.04 0.89 -0.50 3ixhA1 THR 97 H -0.15 0.22 0.22 -0.55 8.28 8.02 3ixhA1 THR 97 HA -0.03 0.19 0.27 -0.75 4.39 4.07 3ixhA1 THR 97 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 3ixhA1 THR 97 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 3ixhA1 ALA 98 H 0.03 0.03 -0.03 -0.55 8.40 7.88 3ixhA1 ALA 98 HA 0.06 0.02 0.33 -0.75 4.34 4.00 3ixhA1 ALA 98 HB3 0.17 0.02 0.15 -0.04 1.41 1.71 3ixhA1 LYS 99 H 0.04 0.13 0.22 -0.55 8.42 8.26 3ixhA1 LYS 99 HA 0.07 0.14 0.21 -0.75 4.32 3.99 3ixhA1 LYS 99 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 3ixhA1 LYS 99 HB3 0.02 0.03 0.16 -0.04 1.79 1.95 3ixhA1 LYS 99 HG2 -0.01 -0.04 0.13 -0.04 1.46 1.50 3ixhA1 LYS 99 HG3 -0.03 0.05 -0.07 -0.04 1.46 1.37 3ixhA1 LYS 99 HD2 -0.03 0.02 0.01 -0.04 1.69 1.64 3ixhA1 LYS 99 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 3ixhA1 LYS 99 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3ixhA1 LYS 99 HE3 -0.00 0.00 0.05 -0.04 2.99 3.00 3ixhA1 GLN 100 H 0.01 0.10 -0.31 -0.55 8.47 7.73 3ixhA1 GLN 100 HA -0.11 0.07 0.45 -0.75 4.36 4.01 3ixhA1 GLN 100 HB2 -0.42 0.03 0.12 -0.04 2.15 1.85 3ixhA1 GLN 100 HB3 -0.24 -0.04 0.09 -0.04 2.02 1.80 3ixhA1 GLN 100 HG2 -0.56 -0.01 -0.22 -0.04 2.40 1.57 3ixhA1 GLN 100 HG3 -0.66 0.08 -0.05 -0.04 2.39 1.73 3ixhA1 GLN 100 HE21 0.07 0.22 0.02 -0.04 6.97 7.25 3ixhA1 GLN 100 HE22 0.04 0.20 0.02 -0.04 7.69 7.91 3ixhA1 TRP 101 H 0.26 0.47 -0.30 -0.55 7.97 7.86 3ixhA1 TRP 101 HA 0.15 0.11 0.53 -0.75 4.62 4.65 3ixhA1 TRP 101 HB2 0.04 0.25 -0.00 -0.04 3.23 3.48 3ixhA1 TRP 101 HB3 0.08 -0.10 0.08 -0.04 3.23 3.25 3ixhA1 TRP 101 HD1 0.05 -0.01 -0.06 -0.04 7.22 7.16 3ixhA1 TRP 101 HE1 0.21 0.49 0.02 -0.04 10.20 10.88 3ixhA1 TRP 101 HE3 0.14 -0.03 0.05 -0.04 7.59 7.71 3ixhA1 TRP 101 HZ2 0.25 0.02 -0.00 -0.04 7.44 7.66 3ixhA1 TRP 101 HZ3 0.05 -0.05 -0.06 -0.04 7.13 7.03 3ixhA1 TRP 101 HH2 -0.15 -0.04 -0.06 -0.04 7.19 6.90 3ixhA1 ASN 102 H 0.13 0.35 -0.31 -0.55 8.53 8.15 3ixhA1 ASN 102 HA 0.15 0.03 0.25 -0.75 4.76 4.44 3ixhA1 ASN 102 HB2 0.07 0.08 0.15 -0.04 2.88 3.13 3ixhA1 ASN 102 HB3 0.08 -0.02 0.01 -0.04 2.79 2.81 3ixhA1 ASN 102 HD21 0.05 -0.05 0.06 -0.04 7.03 7.04 3ixhA1 ASN 102 HD22 0.04 0.09 0.13 -0.04 7.74 7.97 3ixhA1 GLY 103 H 0.10 0.17 -0.09 -0.55 8.43 8.06 3ixhA1 GLY 103 HA2 0.15 0.19 0.78 -0.51 4.01 4.61 3ixhA1 GLY 103 HA3 0.13 0.00 0.35 -0.51 4.01 3.98 3ixhA1 ILE 104 H 0.24 0.51 -0.44 -0.55 8.25 8.01 3ixhA1 ILE 104 HA 0.44 0.09 0.89 -0.75 4.18 4.85 3ixhA1 ILE 104 HB 0.44 0.06 0.21 -0.04 1.89 2.55 3ixhA1 ILE 104 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 3ixhA1 ILE 104 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.13 3ixhA1 ILE 104 HG23 0.29 -0.04 -0.10 -0.04 0.93 1.04 3ixhA1 ILE 104 HD13 -0.39 -0.02 -0.02 -0.04 0.88 0.41 3ixhA1 THR 105 H 0.53 0.13 0.15 -0.55 8.28 8.54 3ixhA1 THR 105 HA 0.19 0.17 0.70 -0.75 4.39 4.69 3ixhA1 THR 105 HB 0.04 0.21 -0.07 -0.04 4.32 4.46 3ixhA1 THR 105 HG23 0.07 0.05 -0.17 -0.04 1.22 1.13 3ixhA1 LEU 106 H 0.16 0.66 0.15 -0.55 8.37 8.79 3ixhA1 LEU 106 HA 0.24 -0.00 0.45 -0.75 4.35 4.28 3ixhA1 LEU 106 HB2 0.17 0.06 0.14 -0.04 1.64 1.96 3ixhA1 LEU 106 HB3 0.40 -0.04 -0.01 -0.04 1.64 1.95 3ixhA1 LEU 106 HG 0.25 0.16 -0.06 -0.04 1.64 1.94 3ixhA1 LEU 106 HD13 -0.03 0.05 -0.08 -0.04 0.93 0.83 3ixhA1 LEU 106 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.93 3ixhA1 LEU 107 H -0.02 0.57 -0.02 -0.55 8.37 8.35 3ixhA1 LEU 107 HA -0.20 0.06 0.39 -0.75 4.35 3.84 3ixhA1 LEU 107 HB2 -0.09 -0.01 0.01 -0.04 1.64 1.51 3ixhA1 LEU 107 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.42 3ixhA1 LEU 107 HG 0.23 -0.02 -0.37 -0.04 1.64 1.44 3ixhA1 LEU 107 HD13 -0.37 0.00 -0.06 -0.04 0.93 0.47 3ixhA1 LEU 107 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.73 3ixhA1 HIS 108 H -0.12 0.11 -0.29 -0.55 8.41 7.56 3ixhA1 HIS 108 HA 0.10 0.03 0.23 -0.75 4.63 4.24 3ixhA1 HIS 108 HB2 0.13 0.23 0.11 -0.04 3.26 3.70 3ixhA1 HIS 108 HB3 0.08 -0.08 -0.21 -0.04 3.20 2.96 3ixhA1 HIS 108 HD2 0.27 -0.01 -0.08 -0.04 6.97 7.10 3ixhA1 HIS 108 HE1 0.15 0.22 0.09 -0.04 7.75 8.16 3ixhA1 LEU 109 H 0.15 0.46 -0.22 -0.55 8.37 8.21 3ixhA1 LEU 109 HA 0.09 -0.08 0.32 -0.75 4.35 3.92 3ixhA1 LEU 109 HB2 0.19 0.12 0.11 -0.04 1.64 2.02 3ixhA1 LEU 109 HB3 0.17 0.08 -0.03 -0.04 1.64 1.81 3ixhA1 LEU 109 HG 0.27 0.14 -0.07 -0.04 1.64 1.94 3ixhA1 LEU 109 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.94 3ixhA1 LEU 109 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.08 3ixhA1 ALA 110 H -0.27 0.60 -0.14 -0.55 8.40 8.05 3ixhA1 ALA 110 HA -0.49 -0.05 0.34 -0.75 4.34 3.39 3ixhA1 ALA 110 HB3 -1.15 0.01 0.08 -0.04 1.41 0.31 3ixhA1 THR 111 H -0.19 0.29 -0.46 -0.55 8.28 7.36 3ixhA1 THR 111 HA -0.51 0.26 0.85 -0.75 4.39 4.23 3ixhA1 THR 111 HB 0.17 -0.04 0.08 -0.04 4.32 4.49 3ixhA1 THR 111 HG23 0.01 0.05 -0.17 -0.04 1.22 1.07 3ixhA1 TYR 112 H -0.22 0.29 -0.12 -0.55 8.29 7.69 3ixhA1 TYR 112 HA -0.02 -0.04 0.37 -0.75 4.56 4.10 3ixhA1 TYR 112 HB2 -0.02 0.13 0.03 -0.04 3.06 3.17 3ixhA1 TYR 112 HB3 -0.00 0.19 -0.11 -0.04 2.98 3.02 3ixhA1 TYR 112 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 3ixhA1 TYR 112 HE2 -0.06 0.02 0.04 -0.04 6.85 6.81 3ixhA1 THR 113 H -0.03 0.51 -0.09 -0.55 8.28 8.12 3ixhA1 THR 113 HA -0.13 0.47 1.00 -0.75 4.39 4.97 3ixhA1 THR 113 HB -0.60 -0.18 0.11 -0.04 4.32 3.60 3ixhA1 THR 113 HG23 -1.07 0.10 -0.33 -0.04 1.22 -0.12 3ixhA1 ALA 114 H 0.05 0.12 -0.15 -0.55 8.40 7.88 3ixhA1 ALA 114 HA -0.04 0.08 0.47 -0.75 4.34 4.10 3ixhA1 ALA 114 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 3ixhA1 GLY 115 H 0.22 -0.04 -0.25 -0.55 8.43 7.81 3ixhA1 GLY 115 HA2 0.54 0.04 0.14 -0.51 4.01 4.22 3ixhA1 GLY 115 HA3 0.23 0.44 0.76 -0.51 4.01 4.93 3ixhA1 GLY 116 H 0.39 0.01 0.07 -0.55 8.43 8.35 3ixhA1 GLY 116 HA2 0.21 0.10 0.22 -0.51 4.01 4.03 3ixhA1 GLY 116 HA3 -0.25 0.09 0.62 -0.51 4.01 3.97 3ixhA1 LEU 117 H 0.05 -0.11 -0.09 -0.55 8.37 7.67 3ixhA1 LEU 117 HA -0.69 0.14 0.45 -0.75 4.35 3.49 3ixhA1 LEU 117 HB2 -0.13 -0.10 -0.00 -0.04 1.64 1.37 3ixhA1 LEU 117 HB3 -0.17 0.02 -0.18 -0.04 1.64 1.26 3ixhA1 LEU 117 HG -1.23 -0.03 -0.15 -0.04 1.64 0.19 3ixhA1 LEU 117 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.69 3ixhA1 LEU 117 HD23 -1.35 0.03 -0.09 -0.04 0.89 -0.56 3ixhA1 PRO 118 HA 0.08 0.12 0.33 -0.51 4.44 4.46 3ixhA1 PRO 118 HB2 0.10 0.03 0.02 -0.04 2.28 2.39 3ixhA1 PRO 118 HB3 0.13 0.05 0.11 -0.04 2.02 2.28 3ixhA1 PRO 118 HG2 0.27 -0.02 -0.02 -0.04 2.03 2.22 3ixhA1 PRO 118 HG3 0.35 0.05 0.06 -0.04 2.03 2.44 3ixhA1 PRO 118 HD2 -0.32 0.03 0.13 -0.04 3.68 3.48 3ixhA1 PRO 118 HD3 -0.03 0.23 0.16 -0.04 3.65 3.98 3ixhA1 LEU 119 H 0.06 0.16 0.16 -0.55 8.37 8.21 3ixhA1 LEU 119 HA 0.04 0.05 0.53 -0.75 4.35 4.23 3ixhA1 LEU 119 HB2 0.08 0.19 0.17 -0.04 1.64 2.04 3ixhA1 LEU 119 HB3 0.06 -0.05 0.17 -0.04 1.64 1.78 3ixhA1 LEU 119 HG 0.06 -0.05 -0.30 -0.04 1.64 1.31 3ixhA1 LEU 119 HD13 0.16 -0.04 0.04 -0.04 0.93 1.05 3ixhA1 LEU 119 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 3ixhA1 GLN 120 H 0.03 0.14 -0.09 -0.55 8.47 8.01 3ixhA1 GLN 120 HA -0.00 0.13 0.93 -0.75 4.36 4.66 3ixhA1 GLN 120 HB2 -0.01 -0.03 -0.06 -0.04 2.15 2.00 3ixhA1 GLN 120 HB3 -0.03 0.13 -0.04 -0.04 2.02 2.05 3ixhA1 GLN 120 HG2 0.03 -0.08 -0.32 -0.04 2.40 1.99 3ixhA1 GLN 120 HG3 0.02 0.01 -0.06 -0.04 2.39 2.31 3ixhA1 GLN 120 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 3ixhA1 GLN 120 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 3ixhA1 VAL 121 H -0.07 0.12 0.04 -0.55 8.24 7.78 3ixhA1 VAL 121 HA -0.54 0.16 0.66 -0.75 4.13 3.66 3ixhA1 VAL 121 HB -0.16 -0.00 0.03 -0.04 2.12 1.94 3ixhA1 VAL 121 HG13 -0.53 0.01 -0.03 -0.04 0.97 0.39 3ixhA1 VAL 121 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 3ixhA1 PRO 122 HA -0.11 0.04 0.42 -0.51 4.44 4.29 3ixhA1 PRO 122 HB2 -0.16 -0.08 0.00 -0.04 2.28 2.00 3ixhA1 PRO 122 HB3 -0.08 0.03 0.09 -0.04 2.02 2.03 3ixhA1 PRO 122 HG2 -0.18 0.06 0.06 -0.04 2.03 1.94 3ixhA1 PRO 122 HG3 -0.09 0.10 0.07 -0.04 2.03 2.07 3ixhA1 PRO 122 HD2 -1.27 0.06 0.18 -0.04 3.68 2.61 3ixhA1 PRO 122 HD3 -0.68 0.28 0.23 -0.04 3.65 3.44 3ixhA1 ASP 123 H -0.06 0.15 0.18 -0.55 8.40 8.13 3ixhA1 ASP 123 HA -0.05 0.12 0.48 -0.75 4.63 4.43 3ixhA1 ASP 123 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.77 3ixhA1 ASP 123 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.64 3ixhA1 GLU 124 H -0.04 0.01 -0.24 -0.55 8.60 7.78 3ixhA1 GLU 124 HA -0.02 0.06 0.34 -0.75 4.29 3.93 3ixhA1 GLU 124 HB2 -0.04 0.00 -0.08 -0.04 2.09 1.94 3ixhA1 GLU 124 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 3ixhA1 GLU 124 HG2 -0.00 0.05 0.01 -0.04 2.34 2.35 3ixhA1 GLU 124 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3ixhA1 VAL 125 H -0.09 0.46 -0.62 -0.55 8.24 7.44 3ixhA1 VAL 125 HA -0.02 -0.04 0.54 -0.75 4.13 3.86 3ixhA1 VAL 125 HB -0.14 0.14 0.04 -0.04 2.12 2.12 3ixhA1 VAL 125 HG13 -0.01 -0.05 -0.28 -0.04 0.97 0.59 3ixhA1 VAL 125 HG23 -0.22 -0.00 -0.09 -0.04 0.95 0.60 3ixhA1 LYS 126 H 0.01 -0.13 0.25 -0.55 8.42 8.00 3ixhA1 LYS 126 HA -0.00 0.22 0.91 -0.75 4.32 4.69 3ixhA1 LYS 126 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 3ixhA1 LYS 126 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 3ixhA1 LYS 126 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 3ixhA1 LYS 126 HG3 -0.01 0.15 -0.61 -0.04 1.46 0.95 3ixhA1 LYS 126 HD2 0.00 0.11 -0.04 -0.04 1.69 1.72 3ixhA1 LYS 126 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.54 3ixhA1 LYS 126 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3ixhA1 LYS 126 HE3 -0.01 0.12 -0.09 -0.04 2.99 2.97 3ixhA1 SER 127 H 0.03 -0.08 0.22 -0.55 8.46 8.09 3ixhA1 SER 127 HA 0.03 0.34 0.97 -0.75 4.49 5.07 3ixhA1 SER 127 HB2 0.04 -0.02 0.20 -0.04 3.95 4.12 3ixhA1 SER 127 HB3 0.03 0.17 -0.02 -0.04 3.93 4.07 3ixhA1 SER 128 H 0.05 0.24 0.18 -0.55 8.46 8.38 3ixhA1 SER 128 HA 0.10 0.14 0.53 -0.75 4.49 4.50 3ixhA1 SER 128 HB2 0.05 -0.01 0.20 -0.04 3.95 4.15 3ixhA1 SER 128 HB3 0.10 0.07 -0.03 -0.04 3.93 4.03 3ixhA1 SER 129 H 0.08 0.10 -0.05 -0.55 8.46 8.04 3ixhA1 SER 129 HA 0.12 0.15 0.50 -0.75 4.49 4.50 3ixhA1 SER 129 HB2 0.05 0.08 0.05 -0.04 3.95 4.09 3ixhA1 SER 129 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 3ixhA1 ASP 130 H 0.07 -0.03 -0.23 -0.55 8.40 7.67 3ixhA1 ASP 130 HA 0.07 0.14 0.50 -0.75 4.63 4.58 3ixhA1 ASP 130 HB2 0.05 -0.20 0.25 -0.04 2.71 2.78 3ixhA1 ASP 130 HB3 0.04 0.08 0.07 -0.04 2.70 2.85 3ixhA1 LEU 131 H 0.16 0.37 -0.30 -0.55 8.37 8.05 3ixhA1 LEU 131 HA 0.22 0.06 0.35 -0.75 4.35 4.23 3ixhA1 LEU 131 HB2 0.17 0.01 0.04 -0.04 1.64 1.82 3ixhA1 LEU 131 HB3 0.35 0.12 0.08 -0.04 1.64 2.15 3ixhA1 LEU 131 HG 0.74 0.03 -0.11 -0.04 1.64 2.26 3ixhA1 LEU 131 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.04 3ixhA1 LEU 131 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 3ixhA1 LEU 132 H 0.28 0.32 -0.10 -0.55 8.37 8.33 3ixhA1 LEU 132 HA -0.20 0.07 0.50 -0.75 4.35 3.96 3ixhA1 LEU 132 HB2 0.21 0.05 0.11 -0.04 1.64 1.97 3ixhA1 LEU 132 HB3 0.08 0.03 0.19 -0.04 1.64 1.90 3ixhA1 LEU 132 HG -0.13 0.02 -0.18 -0.04 1.64 1.31 3ixhA1 LEU 132 HD13 -0.74 0.02 -0.12 -0.04 0.93 0.05 3ixhA1 LEU 132 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3ixhA1 ARG 133 H 0.07 0.52 -0.07 -0.55 8.46 8.43 3ixhA1 ARG 133 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3ixhA1 ARG 133 HB2 0.08 0.09 0.16 -0.04 1.90 2.19 3ixhA1 ARG 133 HB3 0.07 0.01 -0.06 -0.04 1.80 1.78 3ixhA1 ARG 133 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 3ixhA1 ARG 133 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 3ixhA1 ARG 133 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 3ixhA1 ARG 133 HD3 0.05 0.19 -0.01 -0.04 3.22 3.41 3ixhA1 PHE 134 H 0.22 0.31 -0.42 -0.55 8.34 7.89 3ixhA1 PHE 134 HA 0.01 0.01 0.35 -0.75 4.62 4.24 3ixhA1 PHE 134 HB2 -0.05 -0.05 0.09 -0.04 3.15 3.10 3ixhA1 PHE 134 HB3 -0.09 0.11 0.18 -0.04 3.06 3.22 3ixhA1 PHE 134 HD2 -0.46 0.01 0.01 -0.04 7.28 6.80 3ixhA1 PHE 134 HE2 -0.39 -0.00 -0.01 -0.04 7.38 6.93 3ixhA1 PHE 134 HZ -0.19 0.03 -0.02 -0.04 7.32 7.10 3ixhA1 TYR 135 H 0.09 0.43 -0.07 -0.55 8.29 8.18 3ixhA1 TYR 135 HA -0.12 0.05 0.51 -0.75 4.56 4.25 3ixhA1 TYR 135 HB2 -0.24 0.04 0.13 -0.04 3.06 2.95 3ixhA1 TYR 135 HB3 -0.11 -0.01 -0.01 -0.04 2.98 2.82 3ixhA1 TYR 135 HD2 0.31 0.07 -0.02 -0.04 7.15 7.47 3ixhA1 TYR 135 HE2 0.21 -0.04 -0.05 -0.04 6.85 6.93 3ixhA1 GLN 136 H 0.01 0.65 -0.02 -0.55 8.47 8.56 3ixhA1 GLN 136 HA 0.17 -0.02 0.62 -0.75 4.36 4.39 3ixhA1 GLN 136 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 3ixhA1 GLN 136 HB3 0.01 -0.06 0.00 -0.04 2.02 1.94 3ixhA1 GLN 136 HG2 -0.22 0.05 0.02 -0.04 2.40 2.21 3ixhA1 GLN 136 HG3 -0.11 -0.06 -0.07 -0.04 2.39 2.12 3ixhA1 GLN 136 HE21 -0.07 -0.08 0.12 -0.04 6.97 6.91 3ixhA1 GLN 136 HE22 -0.08 0.02 0.05 -0.04 7.69 7.65 3ixhA1 ASN 137 H 0.06 0.46 -0.24 -0.55 8.53 8.27 3ixhA1 ASN 137 HA 0.03 0.06 0.46 -0.75 4.76 4.56 3ixhA1 ASN 137 HB2 0.05 0.09 0.05 -0.04 2.88 3.03 3ixhA1 ASN 137 HB3 0.03 -0.08 0.08 -0.04 2.79 2.78 3ixhA1 ASN 137 HD21 0.03 -0.10 -0.02 -0.04 7.03 6.91 3ixhA1 ASN 137 HD22 0.06 -0.03 -0.07 -0.04 7.74 7.66 3ixhA1 TRP 138 H 0.20 0.15 -0.38 -0.55 7.97 7.39 3ixhA1 TRP 138 HA -0.14 -0.04 0.46 -0.75 4.62 4.15 3ixhA1 TRP 138 HB2 -0.44 -0.01 0.08 -0.04 3.23 2.83 3ixhA1 TRP 138 HB3 -0.07 0.11 0.09 -0.04 3.23 3.32 3ixhA1 TRP 138 HD1 -0.12 -0.04 -0.03 -0.04 7.22 6.99 3ixhA1 TRP 138 HE1 -0.14 0.28 -0.39 -0.04 10.20 9.91 3ixhA1 TRP 138 HE3 -0.28 0.11 -0.11 -0.04 7.59 7.27 3ixhA1 TRP 138 HZ2 -0.18 -0.07 -0.81 -0.04 7.44 6.34 3ixhA1 TRP 138 HZ3 -1.40 0.01 -0.16 -0.04 7.13 5.54 3ixhA1 TRP 138 HH2 -0.37 0.16 -0.31 -0.04 7.19 6.63 3ixhA1 GLN 139 H -0.44 0.12 0.12 -0.55 8.47 7.73 3ixhA1 GLN 139 HA -0.71 0.21 0.88 -0.75 4.36 3.98 3ixhA1 GLN 139 HB2 -0.28 -0.07 0.13 -0.04 2.15 1.89 3ixhA1 GLN 139 HB3 -0.34 0.04 -0.01 -0.04 2.02 1.67 3ixhA1 GLN 139 HG2 -0.18 0.20 -0.22 -0.04 2.40 2.16 3ixhA1 GLN 139 HG3 -0.16 -0.09 -0.02 -0.04 2.39 2.08 3ixhA1 GLN 139 HE21 -0.14 -0.13 -0.03 -0.04 6.97 6.63 3ixhA1 GLN 139 HE22 -0.12 0.09 -0.29 -0.04 7.69 7.33 3ixhA1 PRO 140 HA -0.80 0.09 0.38 -0.51 4.44 3.61 3ixhA1 PRO 140 HB2 -0.43 -0.02 -0.07 -0.04 2.28 1.72 3ixhA1 PRO 140 HB3 -0.48 0.15 0.08 -0.04 2.02 1.73 3ixhA1 PRO 140 HG2 -0.61 -0.01 0.06 -0.04 2.03 1.43 3ixhA1 PRO 140 HG3 -1.54 0.05 -0.03 -0.04 2.03 0.46 3ixhA1 PRO 140 HD2 -0.66 0.03 0.18 -0.04 3.68 3.19 3ixhA1 PRO 140 HD3 -1.26 0.33 0.10 -0.04 3.65 2.77 3ixhA1 ALA 141 H -0.53 0.36 0.30 -0.55 8.40 7.98 3ixhA1 ALA 141 HA -0.44 0.10 0.71 -0.75 4.34 3.95 3ixhA1 ALA 141 HB3 -1.19 -0.02 0.07 -0.04 1.41 0.23 3ixhA1 TRP 142 H -0.23 0.32 0.06 -0.55 7.97 7.56 3ixhA1 TRP 142 HA -0.07 0.16 0.86 -0.75 4.62 4.82 3ixhA1 TRP 142 HB2 -0.05 -0.05 -0.08 -0.04 3.23 3.02 3ixhA1 TRP 142 HB3 -0.05 0.01 0.02 -0.04 3.23 3.17 3ixhA1 TRP 142 HD1 -0.03 0.09 -0.14 -0.04 7.22 7.09 3ixhA1 TRP 142 HE1 -0.01 0.00 -0.11 -0.04 10.20 10.04 3ixhA1 TRP 142 HE3 -0.00 -0.16 -0.22 -0.04 7.59 7.17 3ixhA1 TRP 142 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.33 3ixhA1 TRP 142 HZ3 0.03 -0.05 -0.15 -0.04 7.13 6.91 3ixhA1 TRP 142 HH2 0.02 0.02 -0.11 -0.04 7.19 7.09 3ixhA1 ALA 143 H 0.13 0.07 0.09 -0.55 8.40 8.14 3ixhA1 ALA 143 HA -0.00 0.13 0.57 -0.75 4.34 4.28 3ixhA1 ALA 143 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3ixhA1 PRO 144 HA -0.24 0.12 0.36 -0.51 4.44 4.18 3ixhA1 PRO 144 HB2 -0.15 0.02 0.05 -0.04 2.28 2.15 3ixhA1 PRO 144 HB3 -0.62 -0.04 0.12 -0.04 2.02 1.44 3ixhA1 PRO 144 HG2 0.01 -0.04 -0.04 -0.04 2.03 1.92 3ixhA1 PRO 144 HG3 -0.06 0.14 0.05 -0.04 2.03 2.11 3ixhA1 PRO 144 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 3ixhA1 PRO 144 HD3 -0.03 0.10 0.25 -0.04 3.65 3.92 3ixhA1 GLY 145 H -0.35 0.57 0.27 -0.55 8.43 8.38 3ixhA1 GLY 145 HA2 -0.43 -0.02 0.29 -0.51 4.01 3.34 3ixhA1 GLY 145 HA3 0.24 0.05 0.31 -0.51 4.01 4.09 3ixhA1 THR 146 H -0.19 0.04 -0.05 -0.55 8.28 7.53 3ixhA1 THR 146 HA -0.09 0.26 0.97 -0.75 4.39 4.78 3ixhA1 THR 146 HB -0.13 -0.06 0.01 -0.04 4.32 4.10 3ixhA1 THR 146 HG23 0.00 0.03 -0.23 -0.04 1.22 0.98 3ixhA1 GLN 147 H -0.28 0.10 0.13 -0.55 8.47 7.87 3ixhA1 GLN 147 HA -0.39 0.24 0.88 -0.75 4.36 4.33 3ixhA1 GLN 147 HB2 -1.62 -0.10 -0.08 -0.04 2.15 0.30 3ixhA1 GLN 147 HB3 -0.98 0.05 -0.17 -0.04 2.02 0.88 3ixhA1 GLN 147 HG2 -0.59 0.20 -0.52 -0.04 2.40 1.45 3ixhA1 GLN 147 HG3 -1.34 -0.05 -0.24 -0.04 2.39 0.72 3ixhA1 GLN 147 HE21 -0.34 -0.00 -0.10 -0.04 6.97 6.48 3ixhA1 GLN 147 HE22 -0.64 -0.01 -0.11 -0.04 7.69 6.88 3ixhA1 ARG 148 H -0.24 0.70 0.23 -0.55 8.46 8.59 3ixhA1 ARG 148 HA -0.07 0.29 0.78 -0.75 4.34 4.59 3ixhA1 ARG 148 HB2 -0.12 -0.03 -0.02 -0.04 1.90 1.69 3ixhA1 ARG 148 HB3 -0.04 0.02 0.15 -0.04 1.80 1.88 3ixhA1 ARG 148 HG2 0.12 -0.08 -0.22 -0.04 1.67 1.45 3ixhA1 ARG 148 HG3 0.18 0.15 -0.03 -0.04 1.67 1.93 3ixhA1 ARG 148 HD2 0.13 -0.02 -0.08 -0.04 3.22 3.21 3ixhA1 ARG 148 HD3 0.10 -0.01 -0.06 -0.04 3.22 3.21 3ixhA1 LEU 149 H 0.14 0.58 0.27 -0.55 8.37 8.81 3ixhA1 LEU 149 HA 0.11 0.26 0.61 -0.75 4.35 4.58 3ixhA1 LEU 149 HB2 0.46 -0.06 -0.06 -0.04 1.64 1.94 3ixhA1 LEU 149 HB3 0.28 -0.10 0.11 -0.04 1.64 1.90 3ixhA1 LEU 149 HG 0.15 0.14 -0.32 -0.04 1.64 1.57 3ixhA1 LEU 149 HD13 0.19 0.00 -0.24 -0.04 0.93 0.85 3ixhA1 LEU 149 HD23 0.19 -0.00 -0.12 -0.04 0.89 0.91 3ixhA1 TYR 150 H 0.10 0.26 -0.02 -0.55 8.29 8.07 3ixhA1 TYR 150 HA -0.82 -0.01 0.36 -0.75 4.56 3.33 3ixhA1 TYR 150 HB2 -0.20 0.24 0.22 -0.04 3.06 3.28 3ixhA1 TYR 150 HB3 -0.13 -0.08 0.17 -0.04 2.98 2.89 3ixhA1 TYR 150 HD2 -0.24 -0.00 -0.07 -0.04 7.15 6.79 3ixhA1 TYR 150 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 3ixhA1 ALA 151 H -0.80 0.15 0.21 -0.55 8.40 7.41 3ixhA1 ALA 151 HA -0.07 0.07 0.83 -0.75 4.34 4.43 3ixhA1 ALA 151 HB3 0.04 0.07 -0.23 -0.04 1.41 1.25 3ixhA1 ASN 152 H -0.03 0.56 0.33 -0.55 8.53 8.85 3ixhA1 ASN 152 HA -0.02 0.07 0.68 -0.75 4.76 4.73 3ixhA1 ASN 152 HB2 0.01 0.20 0.24 -0.04 2.88 3.29 3ixhA1 ASN 152 HB3 0.01 -0.09 0.07 -0.04 2.79 2.74 3ixhA1 ASN 152 HD21 0.08 -0.02 0.02 -0.04 7.03 7.06 3ixhA1 ASN 152 HD22 0.04 -0.01 0.06 -0.04 7.74 7.78 3ixhA1 SER 153 H 0.05 0.41 -0.23 -0.55 8.46 8.14 3ixhA1 SER 153 HA 0.16 0.01 0.24 -0.75 4.49 4.15 3ixhA1 SER 153 HB2 0.27 -0.05 -0.05 -0.04 3.95 4.08 3ixhA1 SER 153 HB3 0.10 0.04 -0.29 -0.04 3.93 3.74 3ixhA1 SER 154 H 0.09 0.17 -0.68 -0.55 8.46 7.49 3ixhA1 SER 154 HA 0.11 0.10 0.59 -0.75 4.49 4.54 3ixhA1 SER 154 HB2 0.06 -0.04 -0.00 -0.04 3.95 3.93 3ixhA1 SER 154 HB3 0.18 0.13 0.20 -0.04 3.93 4.40 3ixhA1 ILE 155 H 0.13 0.35 0.15 -0.55 8.25 8.33 3ixhA1 ILE 155 HA 0.08 0.09 0.38 -0.75 4.18 3.98 3ixhA1 ILE 155 HB -0.02 0.13 0.17 -0.04 1.89 2.13 3ixhA1 ILE 155 HG12 0.15 -0.09 -0.02 -0.04 1.49 1.48 3ixhA1 ILE 155 HG13 0.00 -0.01 0.12 -0.04 1.21 1.28 3ixhA1 ILE 155 HG23 0.09 0.03 0.03 -0.04 0.93 1.05 3ixhA1 ILE 155 HD13 0.01 0.03 0.08 -0.04 0.88 0.96 3ixhA1 GLY 156 H 0.06 0.39 -0.28 -0.55 8.43 8.05 3ixhA1 GLY 156 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 3ixhA1 GLY 156 HA3 -0.01 0.17 0.25 -0.51 4.01 3.92 3ixhA1 LEU 157 H 0.08 0.34 -0.42 -0.55 8.37 7.82 3ixhA1 LEU 157 HA -0.08 -0.04 0.41 -0.75 4.35 3.89 3ixhA1 LEU 157 HB2 -0.01 0.08 0.11 -0.04 1.64 1.79 3ixhA1 LEU 157 HB3 0.02 0.17 0.12 -0.04 1.64 1.91 3ixhA1 LEU 157 HG -0.10 -0.01 -0.17 -0.04 1.64 1.32 3ixhA1 LEU 157 HD13 -0.27 -0.03 0.00 -0.04 0.93 0.59 3ixhA1 LEU 157 HD23 -0.67 0.00 -0.03 -0.04 0.89 0.16 3ixhA1 PHE 158 H 0.16 0.40 -0.31 -0.55 8.34 8.03 3ixhA1 PHE 158 HA -0.04 0.01 0.37 -0.75 4.62 4.20 3ixhA1 PHE 158 HB2 -0.02 -0.06 -0.07 -0.04 3.15 2.97 3ixhA1 PHE 158 HB3 -0.03 0.12 0.04 -0.04 3.06 3.15 3ixhA1 PHE 158 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 3ixhA1 PHE 158 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.23 3ixhA1 PHE 158 HZ -0.03 -0.02 -0.11 -0.04 7.32 7.12 3ixhA1 GLY 159 H 0.04 0.61 -0.23 -0.55 8.43 8.30 3ixhA1 GLY 159 HA2 -0.05 0.05 0.43 -0.51 4.01 3.92 3ixhA1 GLY 159 HA3 -0.17 0.02 0.28 -0.51 4.01 3.63 3ixhA1 ALA 160 H -0.21 0.53 -0.11 -0.55 8.40 8.07 3ixhA1 ALA 160 HA -0.13 -0.08 0.26 -0.75 4.34 3.64 3ixhA1 ALA 160 HB3 -0.24 -0.01 0.07 -0.04 1.41 1.19 3ixhA1 LEU 161 H -0.23 0.48 -0.32 -0.55 8.37 7.75 3ixhA1 LEU 161 HA -0.23 0.09 0.57 -0.75 4.35 4.03 3ixhA1 LEU 161 HB2 -0.19 0.04 0.07 -0.04 1.64 1.52 3ixhA1 LEU 161 HB3 -0.16 -0.03 -0.00 -0.04 1.64 1.41 3ixhA1 LEU 161 HG -0.21 0.14 -0.01 -0.04 1.64 1.52 3ixhA1 LEU 161 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3ixhA1 LEU 161 HD23 -0.31 -0.00 -0.16 -0.04 0.89 0.38 3ixhA1 ALA 162 H -0.44 0.60 -0.09 -0.55 8.40 7.93 3ixhA1 ALA 162 HA -0.46 0.01 0.26 -0.75 4.34 3.39 3ixhA1 ALA 162 HB3 -0.70 0.00 0.07 -0.04 1.41 0.73 3ixhA1 VAL 163 H -0.17 0.27 -0.50 -0.55 8.24 7.28 3ixhA1 VAL 163 HA -0.14 0.15 0.78 -0.75 4.13 4.17 3ixhA1 VAL 163 HB -0.10 -0.06 -0.01 -0.04 2.12 1.90 3ixhA1 VAL 163 HG13 -0.16 0.00 -0.14 -0.04 0.97 0.63 3ixhA1 VAL 163 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 3ixhA1 LYS 164 H -0.18 0.61 -0.22 -0.55 8.42 8.07 3ixhA1 LYS 164 HA -0.08 0.02 0.37 -0.75 4.32 3.87 3ixhA1 LYS 164 HB2 -0.04 0.13 0.19 -0.04 1.87 2.11 3ixhA1 LYS 164 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 3ixhA1 LYS 164 HG2 -0.16 0.08 0.24 -0.04 1.46 1.58 3ixhA1 LYS 164 HG3 -0.09 0.07 0.13 -0.04 1.46 1.52 3ixhA1 LYS 164 HD2 -0.10 -0.06 0.05 -0.04 1.69 1.54 3ixhA1 LYS 164 HD3 -0.13 0.01 -0.02 -0.04 1.68 1.50 3ixhA1 LYS 164 HE2 -0.31 0.02 -0.06 -0.04 2.99 2.61 3ixhA1 LYS 164 HE3 -0.25 -0.01 0.03 -0.04 2.99 2.71 3ixhA1 PRO 165 HA 0.02 0.08 0.45 -0.51 4.44 4.48 3ixhA1 PRO 165 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.15 3ixhA1 PRO 165 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 3ixhA1 PRO 165 HG2 -0.02 0.21 -0.00 -0.04 2.03 2.18 3ixhA1 PRO 165 HG3 0.20 0.01 0.06 -0.04 2.03 2.25 3ixhA1 PRO 165 HD2 -0.16 0.15 -0.10 -0.04 3.68 3.53 3ixhA1 PRO 165 HD3 -0.10 0.13 0.12 -0.04 3.65 3.76 3ixhA1 SER 166 H -0.06 0.16 -0.53 -0.55 8.46 7.48 3ixhA1 SER 166 HA -0.04 0.09 0.51 -0.75 4.49 4.29 3ixhA1 SER 166 HB2 -0.06 -0.06 0.03 -0.04 3.95 3.81 3ixhA1 SER 166 HB3 -0.07 0.03 0.05 -0.04 3.93 3.90 3ixhA1 GLY 167 H -0.05 0.38 -0.18 -0.55 8.43 8.04 3ixhA1 GLY 167 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 3ixhA1 GLY 167 HA3 -0.03 0.09 0.60 -0.51 4.01 4.15 3ixhA1 LEU 168 H -0.06 0.04 -0.33 -0.55 8.37 7.47 3ixhA1 LEU 168 HA -0.05 0.06 0.54 -0.75 4.35 4.15 3ixhA1 LEU 168 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.53 3ixhA1 LEU 168 HB3 -0.08 -0.16 0.01 -0.04 1.64 1.37 3ixhA1 LEU 168 HG -0.05 0.10 -0.20 -0.04 1.64 1.45 3ixhA1 LEU 168 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 3ixhA1 LEU 168 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 3ixhA1 SER 169 H -0.04 0.04 0.13 -0.55 8.46 8.05 3ixhA1 SER 169 HA -0.02 0.25 0.68 -0.75 4.49 4.64 3ixhA1 SER 169 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.03 3ixhA1 SER 169 HB3 -0.02 0.14 0.14 -0.04 3.93 4.15 3ixhA1 PHE 170 H 0.10 0.16 0.08 -0.55 8.34 8.14 3ixhA1 PHE 170 HA -0.12 0.20 0.26 -0.75 4.62 4.21 3ixhA1 PHE 170 HB2 -0.11 0.12 0.01 -0.04 3.15 3.12 3ixhA1 PHE 170 HB3 -0.09 -0.11 0.05 -0.04 3.06 2.87 3ixhA1 PHE 170 HD2 -0.12 0.06 -0.29 -0.04 7.28 6.89 3ixhA1 PHE 170 HE2 -0.10 0.09 -0.15 -0.04 7.38 7.18 3ixhA1 PHE 170 HZ -0.05 0.08 -0.07 -0.04 7.32 7.24 3ixhA1 GLU 171 H 0.08 0.07 -0.13 -0.55 8.60 8.08 3ixhA1 GLU 171 HA -0.08 0.10 0.29 -0.75 4.29 3.85 3ixhA1 GLU 171 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 3ixhA1 GLU 171 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 3ixhA1 GLU 171 HG2 0.01 0.05 -0.21 -0.04 2.34 2.14 3ixhA1 GLU 171 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.31 3ixhA1 GLN 172 H -0.06 0.01 -0.33 -0.55 8.47 7.54 3ixhA1 GLN 172 HA -0.08 0.06 0.36 -0.75 4.36 3.95 3ixhA1 GLN 172 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.07 3ixhA1 GLN 172 HB3 -0.07 0.10 -0.05 -0.04 2.02 1.96 3ixhA1 GLN 172 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 3ixhA1 GLN 172 HG3 -0.03 0.03 0.04 -0.04 2.39 2.39 3ixhA1 GLN 172 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 3ixhA1 GLN 172 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 3ixhA1 ALA 173 H -0.18 0.63 -0.18 -0.55 8.40 8.13 3ixhA1 ALA 173 HA -0.16 0.04 0.46 -0.75 4.34 3.93 3ixhA1 ALA 173 HB3 -0.23 0.03 -0.01 -0.04 1.41 1.15 3ixhA1 MET 174 H -0.51 0.63 -0.16 -0.55 8.47 7.89 3ixhA1 MET 174 HA -0.54 0.05 0.38 -0.75 4.52 3.65 3ixhA1 MET 174 HB2 -0.88 0.04 0.01 -0.04 2.15 1.28 3ixhA1 MET 174 HB3 -0.62 0.05 0.08 -0.04 2.03 1.50 3ixhA1 MET 174 HG2 -0.80 -0.04 -0.14 -0.04 2.63 1.62 3ixhA1 MET 174 HG3 -2.16 -0.06 -0.21 -0.04 2.56 0.09 3ixhA1 MET 174 HE3 -0.24 -0.02 -0.27 -0.04 2.10 1.54 3ixhA1 GLN 175 H -0.31 0.54 -0.16 -0.55 8.47 8.00 3ixhA1 GLN 175 HA -0.15 -0.01 0.33 -0.75 4.36 3.77 3ixhA1 GLN 175 HB2 -0.05 0.08 0.13 -0.04 2.15 2.27 3ixhA1 GLN 175 HB3 -0.06 0.03 0.15 -0.04 2.02 2.10 3ixhA1 GLN 175 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 3ixhA1 GLN 175 HG3 0.15 0.02 0.06 -0.04 2.39 2.58 3ixhA1 GLN 175 HE21 0.14 -0.03 -0.01 -0.04 6.97 7.03 3ixhA1 GLN 175 HE22 0.10 -0.00 -0.01 -0.04 7.69 7.73 3ixhA1 THR 176 H -0.14 0.58 -0.02 -0.55 8.28 8.15 3ixhA1 THR 176 HA -0.05 0.02 0.28 -0.75 4.39 3.88 3ixhA1 THR 176 HB -0.05 -0.01 0.06 -0.04 4.32 4.27 3ixhA1 THR 176 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.16 3ixhA1 ARG 177 H -0.17 0.50 -0.20 -0.55 8.46 8.04 3ixhA1 ARG 177 HA -0.05 0.19 0.92 -0.75 4.34 4.64 3ixhA1 ARG 177 HB2 -0.13 0.11 0.01 -0.04 1.90 1.85 3ixhA1 ARG 177 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.70 3ixhA1 ARG 177 HG2 -0.06 -0.01 -0.08 -0.04 1.67 1.48 3ixhA1 ARG 177 HG3 -0.10 -0.08 -0.10 -0.04 1.67 1.35 3ixhA1 ARG 177 HD2 -0.12 -0.04 -0.03 -0.04 3.22 2.99 3ixhA1 ARG 177 HD3 -0.08 0.01 -0.07 -0.04 3.22 3.04 3ixhA1 VAL 178 H -0.16 0.25 -0.17 -0.55 8.24 7.61 3ixhA1 VAL 178 HA 0.07 0.20 0.89 -0.75 4.13 4.53 3ixhA1 VAL 178 HB -0.32 0.06 0.13 -0.04 2.12 1.94 3ixhA1 VAL 178 HG13 0.25 -0.01 -0.17 -0.04 0.97 1.00 3ixhA1 VAL 178 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.64 3ixhA1 PHE 179 H -0.25 0.47 0.19 -0.55 8.34 8.19 3ixhA1 PHE 179 HA -0.10 -0.01 0.35 -0.75 4.62 4.10 3ixhA1 PHE 179 HB2 -0.19 0.08 0.30 -0.04 3.15 3.30 3ixhA1 PHE 179 HB3 -0.27 0.13 0.05 -0.04 3.06 2.92 3ixhA1 PHE 179 HD2 -0.25 -0.02 -0.08 -0.04 7.28 6.88 3ixhA1 PHE 179 HE2 -0.69 -0.09 -0.17 -0.04 7.38 6.40 3ixhA1 PHE 179 HZ -0.54 -0.05 -0.24 -0.04 7.32 6.45 3ixhA1 GLN 180 H 0.04 0.67 0.08 -0.55 8.47 8.72 3ixhA1 GLN 180 HA -0.02 -0.03 0.25 -0.75 4.36 3.80 3ixhA1 GLN 180 HB2 -0.01 0.14 0.07 -0.04 2.15 2.31 3ixhA1 GLN 180 HB3 -0.01 -0.04 -0.07 -0.04 2.02 1.86 3ixhA1 GLN 180 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.24 3ixhA1 GLN 180 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.32 3ixhA1 GLN 180 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 3ixhA1 GLN 180 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 3ixhA1 PRO 181 HA 0.01 0.03 0.40 -0.51 4.44 4.37 3ixhA1 PRO 181 HB2 0.04 0.11 -0.13 -0.04 2.28 2.26 3ixhA1 PRO 181 HB3 0.02 -0.08 0.05 -0.04 2.02 1.97 3ixhA1 PRO 181 HG2 0.00 0.13 -0.20 -0.04 2.03 1.92 3ixhA1 PRO 181 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 3ixhA1 PRO 181 HD2 0.02 0.02 -0.77 -0.04 3.68 2.91 3ixhA1 PRO 181 HD3 -0.01 0.16 -0.15 -0.04 3.65 3.60 3ixhA1 LEU 182 H 0.08 0.41 -0.58 -0.55 8.37 7.73 3ixhA1 LEU 182 HA 0.07 0.14 0.69 -0.75 4.35 4.49 3ixhA1 LEU 182 HB2 0.21 0.10 0.02 -0.04 1.64 1.93 3ixhA1 LEU 182 HB3 0.19 -0.06 0.06 -0.04 1.64 1.79 3ixhA1 LEU 182 HG 0.17 0.04 -0.10 -0.04 1.64 1.71 3ixhA1 LEU 182 HD13 0.47 -0.02 -0.09 -0.04 0.93 1.25 3ixhA1 LEU 182 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 3ixhA1 LYS 183 H 0.02 0.50 -0.34 -0.55 8.42 8.05 3ixhA1 LYS 183 HA -0.02 0.02 0.27 -0.75 4.32 3.83 3ixhA1 LYS 183 HB2 0.02 0.14 -0.09 -0.04 1.87 1.89 3ixhA1 LYS 183 HB3 -0.00 -0.11 0.16 -0.04 1.79 1.79 3ixhA1 LYS 183 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 3ixhA1 LYS 183 HG3 0.01 0.07 -0.24 -0.04 1.46 1.26 3ixhA1 LYS 183 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 3ixhA1 LYS 183 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 3ixhA1 LYS 183 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3ixhA1 LYS 183 HE3 0.00 0.07 -0.02 -0.04 2.99 2.99 3ixhA1 LEU 184 H -0.01 0.64 -0.27 -0.55 8.37 8.19 3ixhA1 LEU 184 HA -0.10 0.04 0.64 -0.75 4.35 4.18 3ixhA1 LEU 184 HB2 -0.17 -0.03 0.15 -0.04 1.64 1.55 3ixhA1 LEU 184 HB3 -0.29 -0.14 0.02 -0.04 1.64 1.19 3ixhA1 LEU 184 HG 0.15 0.13 -0.17 -0.04 1.64 1.70 3ixhA1 LEU 184 HD13 0.27 -0.03 -0.13 -0.04 0.93 1.00 3ixhA1 LEU 184 HD23 0.15 0.00 -0.14 -0.04 0.89 0.87 3ixhA1 ASN 185 H -0.14 0.40 0.00 -0.55 8.53 8.24 3ixhA1 ASN 185 HA -0.43 0.13 0.25 -0.75 4.76 3.95 3ixhA1 ASN 185 HB2 -0.15 0.02 0.01 -0.04 2.88 2.73 3ixhA1 ASN 185 HB3 -0.34 -0.02 0.05 -0.04 2.79 2.44 3ixhA1 ASN 185 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 3ixhA1 ASN 185 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 3ixhA1 HIS 186 H -0.27 0.04 -0.29 -0.55 8.41 7.34 3ixhA1 HIS 186 HA -0.30 0.23 0.69 -0.75 4.63 4.49 3ixhA1 HIS 186 HB2 -0.10 -0.10 0.06 -0.04 3.26 3.09 3ixhA1 HIS 186 HB3 0.03 0.05 0.11 -0.04 3.20 3.34 3ixhA1 HIS 186 HD2 -0.07 -0.04 -0.15 -0.04 6.97 6.66 3ixhA1 HIS 186 HE1 0.06 -0.01 -0.06 -0.04 7.75 7.70 3ixhA1 THR 187 H -1.20 0.37 -0.24 -0.55 8.28 6.66 3ixhA1 THR 187 HA -0.60 0.30 0.94 -0.75 4.39 4.28 3ixhA1 THR 187 HB -1.26 0.13 0.02 -0.04 4.32 3.18 3ixhA1 THR 187 HG23 -1.16 0.00 -0.19 -0.04 1.22 -0.18 3ixhA1 TRP 188 H -0.34 0.71 0.28 -0.55 7.97 8.07 3ixhA1 TRP 188 HA -0.18 0.13 0.85 -0.75 4.62 4.66 3ixhA1 TRP 188 HB2 -0.25 -0.02 -0.27 -0.04 3.23 2.64 3ixhA1 TRP 188 HB3 -0.17 0.12 -0.31 -0.04 3.23 2.84 3ixhA1 TRP 188 HD1 -0.23 0.05 -0.31 -0.04 7.22 6.69 3ixhA1 TRP 188 HE1 -0.09 0.02 -0.18 -0.04 10.20 9.92 3ixhA1 TRP 188 HE3 -0.10 -0.06 0.02 -0.04 7.59 7.41 3ixhA1 TRP 188 HZ2 -0.19 0.03 0.01 -0.04 7.44 7.25 3ixhA1 TRP 188 HZ3 -0.09 -0.05 -0.00 -0.04 7.13 6.95 3ixhA1 TRP 188 HH2 -0.14 -0.02 -0.01 -0.04 7.19 6.99 3ixhA1 ILE 189 H 0.20 0.09 0.11 -0.55 8.25 8.11 3ixhA1 ILE 189 HA 0.02 0.38 0.91 -0.75 4.18 4.74 3ixhA1 ILE 189 HB 0.10 -0.07 0.10 -0.04 1.89 1.97 3ixhA1 ILE 189 HG12 0.09 0.05 -0.13 -0.04 1.49 1.46 3ixhA1 ILE 189 HG13 0.13 -0.01 -0.20 -0.04 1.21 1.09 3ixhA1 ILE 189 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3ixhA1 ILE 189 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 3ixhA1 ASN 190 H 0.08 0.07 0.08 -0.55 8.53 8.22 3ixhA1 ASN 190 HA -0.06 0.22 0.84 -0.75 4.76 5.01 3ixhA1 ASN 190 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.85 3ixhA1 ASN 190 HB3 -0.07 0.09 -0.05 -0.04 2.79 2.72 3ixhA1 ASN 190 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 3ixhA1 ASN 190 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 3ixhA1 VAL 191 H -0.22 0.18 -0.06 -0.55 8.24 7.59 3ixhA1 VAL 191 HA -0.58 0.11 0.43 -0.75 4.13 3.34 3ixhA1 VAL 191 HB -0.41 -0.02 0.00 -0.04 2.12 1.65 3ixhA1 VAL 191 HG13 -0.48 0.04 -0.26 -0.04 0.97 0.22 3ixhA1 VAL 191 HG23 -0.71 0.01 -0.14 -0.04 0.95 0.07 3ixhA1 PRO 192 HA -0.28 0.16 0.48 -0.51 4.44 4.29 3ixhA1 PRO 192 HB2 -0.39 -0.08 0.02 -0.04 2.28 1.79 3ixhA1 PRO 192 HB3 -0.45 0.08 0.08 -0.04 2.02 1.69 3ixhA1 PRO 192 HG2 -0.91 -0.09 0.02 -0.04 2.03 1.00 3ixhA1 PRO 192 HG3 -1.69 0.11 0.04 -0.04 2.03 0.45 3ixhA1 PRO 192 HD2 -1.52 0.06 0.14 -0.04 3.68 2.31 3ixhA1 PRO 192 HD3 -1.38 0.31 0.24 -0.04 3.65 2.78 3ixhA1 PRO 193 HA -0.11 0.09 0.35 -0.51 4.44 4.26 3ixhA1 PRO 193 HB2 -0.08 0.02 0.04 -0.04 2.28 2.23 3ixhA1 PRO 193 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 3ixhA1 PRO 193 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 3ixhA1 PRO 193 HG3 -0.07 0.08 0.09 -0.04 2.03 2.08 3ixhA1 PRO 193 HD2 -0.15 0.09 0.19 -0.04 3.68 3.77 3ixhA1 PRO 193 HD3 -0.14 0.18 0.21 -0.04 3.65 3.86 3ixhA1 ALA 194 H -0.17 0.10 -0.32 -0.55 8.40 7.46 3ixhA1 ALA 194 HA -0.07 0.08 0.36 -0.75 4.34 3.95 3ixhA1 ALA 194 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 3ixhA1 GLU 195 H -0.25 0.57 -0.36 -0.55 8.60 8.02 3ixhA1 GLU 195 HA -0.06 0.19 0.77 -0.75 4.29 4.43 3ixhA1 GLU 195 HB2 -0.51 0.10 0.00 -0.04 2.09 1.64 3ixhA1 GLU 195 HB3 -0.19 -0.02 -0.03 -0.04 1.99 1.71 3ixhA1 GLU 195 HG2 -0.04 -0.01 -0.24 -0.04 2.34 2.01 3ixhA1 GLU 195 HG3 -0.32 0.01 -0.08 -0.04 2.34 1.90 3ixhA1 GLU 196 H -0.11 0.36 -0.19 -0.55 8.60 8.12 3ixhA1 GLU 196 HA -0.02 0.04 0.27 -0.75 4.29 3.82 3ixhA1 GLU 196 HB2 -0.05 0.20 0.15 -0.04 2.09 2.35 3ixhA1 GLU 196 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.92 3ixhA1 GLU 196 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3ixhA1 GLU 196 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 3ixhA1 LYS 197 H -0.02 0.15 -0.28 -0.55 8.42 7.72 3ixhA1 LYS 197 HA 0.03 0.06 0.34 -0.75 4.32 3.99 3ixhA1 LYS 197 HB2 0.02 0.01 0.03 -0.04 1.87 1.88 3ixhA1 LYS 197 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 3ixhA1 LYS 197 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.38 3ixhA1 LYS 197 HG3 0.00 0.05 -0.28 -0.04 1.46 1.19 3ixhA1 LYS 197 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.58 3ixhA1 LYS 197 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 3ixhA1 LYS 197 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3ixhA1 LYS 197 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3ixhA1 ASN 198 H -0.01 0.50 -0.46 -0.55 8.53 8.02 3ixhA1 ASN 198 HA 0.01 0.10 0.69 -0.75 4.76 4.81 3ixhA1 ASN 198 HB2 0.01 0.12 0.07 -0.04 2.88 3.04 3ixhA1 ASN 198 HB3 0.01 0.11 0.15 -0.04 2.79 3.01 3ixhA1 ASN 198 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 3ixhA1 ASN 198 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 3ixhA1 TYR 199 H 0.05 0.48 -0.19 -0.55 8.29 8.08 3ixhA1 TYR 199 HA -0.17 -0.02 0.58 -0.75 4.56 4.20 3ixhA1 TYR 199 HB2 -0.22 -0.08 0.01 -0.04 3.06 2.73 3ixhA1 TYR 199 HB3 -0.27 0.07 0.18 -0.04 2.98 2.92 3ixhA1 TYR 199 HD2 -0.33 0.05 -0.02 -0.04 7.15 6.80 3ixhA1 TYR 199 HE2 -0.52 -0.08 -0.07 -0.04 6.85 6.14 3ixhA1 ALA 200 H 0.03 0.36 0.31 -0.55 8.40 8.56 3ixhA1 ALA 200 HA 0.02 0.01 0.46 -0.75 4.34 4.07 3ixhA1 ALA 200 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 3ixhA1 TRP 201 H 0.20 0.40 0.34 -0.55 7.97 8.36 3ixhA1 TRP 201 HA -0.21 0.06 0.79 -0.75 4.62 4.51 3ixhA1 TRP 201 HB2 -0.22 -0.03 0.23 -0.04 3.23 3.17 3ixhA1 TRP 201 HB3 -0.66 0.00 0.14 -0.04 3.23 2.67 3ixhA1 TRP 201 HD1 -0.01 -0.06 0.09 -0.04 7.22 7.20 3ixhA1 TRP 201 HE1 -0.05 -0.02 -0.02 -0.04 10.20 10.07 3ixhA1 TRP 201 HE3 -0.76 0.00 -0.25 -0.04 7.59 6.55 3ixhA1 TRP 201 HZ2 -0.09 -0.02 -0.04 -0.04 7.44 7.25 3ixhA1 TRP 201 HZ3 -0.48 -0.08 -0.16 -0.04 7.13 6.36 3ixhA1 TRP 201 HH2 -0.15 -0.02 -0.05 -0.04 7.19 6.93 3ixhA1 GLY 202 H 0.06 0.35 0.30 -0.55 8.43 8.59 3ixhA1 GLY 202 HA2 -0.85 0.27 0.90 -0.51 4.01 3.82 3ixhA1 GLY 202 HA3 -0.55 -0.19 0.34 -0.51 4.01 3.10 3ixhA1 TYR 203 H -0.10 0.59 0.28 -0.55 8.29 8.51 3ixhA1 TYR 203 HA -0.02 0.35 0.99 -0.75 4.56 5.12 3ixhA1 TYR 203 HB2 -0.02 0.14 0.22 -0.04 3.06 3.35 3ixhA1 TYR 203 HB3 -0.02 -0.15 -0.04 -0.04 2.98 2.73 3ixhA1 TYR 203 HD2 -0.04 0.09 -0.28 -0.04 7.15 6.88 3ixhA1 TYR 203 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.74 3ixhA1 ARG 204 H 0.03 0.65 0.19 -0.55 8.46 8.77 3ixhA1 ARG 204 HA 0.06 0.17 0.90 -0.75 4.34 4.72 3ixhA1 ARG 204 HB2 0.04 -0.01 -0.14 -0.04 1.90 1.76 3ixhA1 ARG 204 HB3 0.03 -0.02 0.08 -0.04 1.80 1.84 3ixhA1 ARG 204 HG2 0.04 -0.03 -0.04 -0.04 1.67 1.60 3ixhA1 ARG 204 HG3 0.05 0.13 0.14 -0.04 1.67 1.95 3ixhA1 ARG 204 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 3ixhA1 ARG 204 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3ixhA1 GLU 205 H 0.05 0.24 0.12 -0.55 8.60 8.46 3ixhA1 GLU 205 HA 0.03 0.07 0.34 -0.75 4.29 3.97 3ixhA1 GLU 205 HB2 0.02 0.09 -0.16 -0.04 2.09 2.00 3ixhA1 GLU 205 HB3 0.01 0.02 0.23 -0.04 1.99 2.21 3ixhA1 GLU 205 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 3ixhA1 GLU 205 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 3ixhA1 GLY 206 H 0.06 0.10 -0.30 -0.55 8.43 7.75 3ixhA1 GLY 206 HA2 0.03 0.02 0.22 -0.51 4.01 3.77 3ixhA1 GLY 206 HA3 0.01 0.08 0.42 -0.51 4.01 4.00 3ixhA1 LYS 207 H 0.06 0.52 -0.55 -0.55 8.42 7.89 3ixhA1 LYS 207 HA 0.01 0.13 1.01 -0.75 4.32 4.72 3ixhA1 LYS 207 HB2 -0.00 0.21 0.11 -0.04 1.87 2.15 3ixhA1 LYS 207 HB3 -0.04 0.00 -0.06 -0.04 1.79 1.65 3ixhA1 LYS 207 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 3ixhA1 LYS 207 HG3 -0.01 0.09 -0.12 -0.04 1.46 1.38 3ixhA1 LYS 207 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 3ixhA1 LYS 207 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 3ixhA1 LYS 207 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3ixhA1 LYS 207 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 3ixhA1 ALA 208 H -0.14 0.12 0.17 -0.55 8.40 8.00 3ixhA1 ALA 208 HA -0.57 0.35 0.72 -0.75 4.34 4.09 3ixhA1 ALA 208 HB3 -0.75 -0.02 0.13 -0.04 1.41 0.73 3ixhA1 VAL 209 H -0.12 0.56 0.37 -0.55 8.24 8.51 3ixhA1 VAL 209 HA 0.07 0.15 0.90 -0.75 4.13 4.50 3ixhA1 VAL 209 HB 0.09 -0.02 -0.09 -0.04 2.12 2.06 3ixhA1 VAL 209 HG13 -0.00 0.02 -0.31 -0.04 0.97 0.64 3ixhA1 VAL 209 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3ixhA1 HIS 210 H 0.23 0.26 0.17 -0.55 8.41 8.53 3ixhA1 HIS 210 HA 0.11 0.10 0.76 -0.75 4.63 4.85 3ixhA1 HIS 210 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 3ixhA1 HIS 210 HB3 -0.01 0.08 0.04 -0.04 3.20 3.26 3ixhA1 HIS 210 HD2 -0.16 -0.03 0.25 -0.04 6.97 6.99 3ixhA1 HIS 210 HE1 -1.82 0.04 -0.09 -0.04 7.75 5.84 3ixhA1 VAL 211 H 0.19 0.10 0.10 -0.55 8.24 8.08 3ixhA1 VAL 211 HA 0.12 -0.01 0.38 -0.75 4.13 3.86 3ixhA1 VAL 211 HB 0.11 -0.08 0.13 -0.04 2.12 2.24 3ixhA1 VAL 211 HG13 0.05 0.03 -0.01 -0.04 0.97 1.00 3ixhA1 VAL 211 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 3ixhA1 SER 212 H 0.07 0.09 0.09 -0.55 8.46 8.16 3ixhA1 SER 212 HA 0.05 0.23 0.86 -0.75 4.49 4.88 3ixhA1 SER 212 HB2 0.05 -0.07 0.18 -0.04 3.95 4.07 3ixhA1 SER 212 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 3ixhA1 PRO 213 HA 0.01 -0.06 0.25 -0.51 4.44 4.13 3ixhA1 PRO 213 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 3ixhA1 PRO 213 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 3ixhA1 PRO 213 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 3ixhA1 PRO 213 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 3ixhA1 PRO 213 HD2 0.03 0.14 0.14 -0.04 3.68 3.95 3ixhA1 PRO 213 HD3 0.03 0.19 -0.16 -0.04 3.65 3.68 3ixhA1 GLY 214 H -0.00 0.04 0.13 -0.55 8.43 8.06 3ixhA1 GLY 214 HA2 -0.01 0.23 0.78 -0.51 4.01 4.50 3ixhA1 GLY 214 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 3ixhA1 ALA 215 H -0.03 0.30 0.11 -0.55 8.40 8.22 3ixhA1 ALA 215 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 3ixhA1 ALA 215 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.39 3ixhA1 LEU 216 H -0.05 0.13 0.16 -0.55 8.37 8.06 3ixhA1 LEU 216 HA -0.11 -0.06 0.32 -0.75 4.35 3.74 3ixhA1 LEU 216 HB2 -0.00 0.18 -0.06 -0.04 1.64 1.72 3ixhA1 LEU 216 HB3 -0.08 -0.03 0.10 -0.04 1.64 1.59 3ixhA1 LEU 216 HG 0.02 -0.07 -0.26 -0.04 1.64 1.28 3ixhA1 LEU 216 HD13 0.14 0.02 -0.24 -0.04 0.93 0.80 3ixhA1 LEU 216 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 3ixhA1 ASP 217 H -0.04 0.47 -0.29 -0.55 8.40 7.98 3ixhA1 ASP 217 HA -0.03 0.12 0.52 -0.75 4.63 4.49 3ixhA1 ASP 217 HB2 -0.02 0.11 0.05 -0.04 2.71 2.82 3ixhA1 ASP 217 HB3 -0.00 0.01 -0.08 -0.04 2.70 2.58 3ixhA1 ALA 218 H -0.07 0.13 -0.11 -0.55 8.40 7.80 3ixhA1 ALA 218 HA -0.02 0.10 0.43 -0.75 4.34 4.10 3ixhA1 ALA 218 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 3ixhA1 GLU 219 H -0.29 0.03 -0.39 -0.55 8.60 7.40 3ixhA1 GLU 219 HA -0.60 0.10 0.32 -0.75 4.29 3.35 3ixhA1 GLU 219 HB2 -0.31 0.08 0.13 -0.04 2.09 1.95 3ixhA1 GLU 219 HB3 -0.36 0.09 0.09 -0.04 1.99 1.77 3ixhA1 GLU 219 HG2 -0.69 0.05 -0.01 -0.04 2.34 1.65 3ixhA1 GLU 219 HG3 -2.52 0.00 -0.11 -0.04 2.34 -0.32 3ixhA1 ALA 220 H -0.08 0.13 -0.28 -0.55 8.40 7.63 3ixhA1 ALA 220 HA 0.01 0.16 0.53 -0.75 4.34 4.29 3ixhA1 ALA 220 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3ixhA1 GLY 221 H -0.00 0.69 0.03 -0.55 8.43 8.60 3ixhA1 GLY 221 HA2 0.05 0.16 0.25 -0.51 4.01 3.96 3ixhA1 GLY 221 HA3 0.04 -0.06 0.24 -0.51 4.01 3.73 3ixhA1 GLY 222 H 0.01 0.31 0.07 -0.55 8.43 8.28 3ixhA1 GLY 222 HA2 -0.01 0.10 0.45 -0.51 4.01 4.04 3ixhA1 GLY 222 HA3 -0.00 -0.07 0.25 -0.51 4.01 3.68 3ixhA1 VAL 223 H -0.02 0.06 -0.16 -0.55 8.24 7.57 3ixhA1 VAL 223 HA -0.09 0.30 0.86 -0.75 4.13 4.45 3ixhA1 VAL 223 HB -0.13 -0.07 -0.02 -0.04 2.12 1.86 3ixhA1 VAL 223 HG13 -0.56 0.00 -0.23 -0.04 0.97 0.14 3ixhA1 VAL 223 HG23 -0.12 -0.00 -0.09 -0.04 0.95 0.70 3ixhA1 LYS 224 H -0.14 0.75 0.35 -0.55 8.42 8.83 3ixhA1 LYS 224 HA -0.12 0.26 0.88 -0.75 4.32 4.59 3ixhA1 LYS 224 HB2 -0.18 -0.03 -0.02 -0.04 1.87 1.60 3ixhA1 LYS 224 HB3 -0.25 0.01 -0.20 -0.04 1.79 1.31 3ixhA1 LYS 224 HG2 -0.55 -0.01 -0.18 -0.04 1.46 0.68 3ixhA1 LYS 224 HG3 -0.21 -0.07 -0.18 -0.04 1.46 0.96 3ixhA1 LYS 224 HD2 -0.14 0.11 -0.16 -0.04 1.69 1.45 3ixhA1 LYS 224 HD3 -0.28 -0.09 -0.19 -0.04 1.68 1.09 3ixhA1 LYS 224 HE2 -0.12 -0.07 -0.07 -0.04 2.99 2.68 3ixhA1 LYS 224 HE3 -0.09 -0.10 -0.20 -0.04 2.99 2.56 3ixhA1 SER 225 H -0.02 0.56 0.26 -0.55 8.46 8.72 3ixhA1 SER 225 HA -0.14 0.30 0.89 -0.75 4.49 4.79 3ixhA1 SER 225 HB2 -0.23 -0.03 -0.39 -0.04 3.95 3.26 3ixhA1 SER 225 HB3 -0.01 0.03 -0.15 -0.04 3.93 3.75 3ixhA1 THR 226 H -0.01 0.06 0.13 -0.55 8.28 7.91 3ixhA1 THR 226 HA 0.19 0.53 0.93 -0.75 4.39 5.28 3ixhA1 THR 226 HB 0.03 0.12 0.05 -0.04 4.32 4.48 3ixhA1 THR 226 HG23 0.02 0.10 -0.23 -0.04 1.22 1.07 3ixhA1 ILE 227 H 0.15 0.31 0.11 -0.55 8.25 8.27 3ixhA1 ILE 227 HA 0.14 0.09 0.34 -0.75 4.18 3.99 3ixhA1 ILE 227 HB 0.15 0.07 0.05 -0.04 1.89 2.11 3ixhA1 ILE 227 HG12 0.27 0.05 -0.30 -0.04 1.49 1.48 3ixhA1 ILE 227 HG13 0.31 -0.03 -0.19 -0.04 1.21 1.26 3ixhA1 ILE 227 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.81 3ixhA1 ILE 227 HD13 0.12 0.00 -0.27 -0.04 0.88 0.70 3ixhA1 GLU 228 H -0.05 0.24 -0.13 -0.55 8.60 8.11 3ixhA1 GLU 228 HA 0.10 0.11 0.43 -0.75 4.29 4.17 3ixhA1 GLU 228 HB2 -0.12 0.06 0.10 -0.04 2.09 2.09 3ixhA1 GLU 228 HB3 -0.05 0.06 -0.08 -0.04 1.99 1.87 3ixhA1 GLU 228 HG2 -0.51 0.03 0.01 -0.04 2.34 1.83 3ixhA1 GLU 228 HG3 -0.66 -0.07 0.04 -0.04 2.34 1.61 3ixhA1 ASP 229 H 0.03 0.08 -0.20 -0.55 8.40 7.76 3ixhA1 ASP 229 HA 0.06 0.17 0.46 -0.75 4.63 4.56 3ixhA1 ASP 229 HB2 -0.04 -0.10 0.06 -0.04 2.71 2.60 3ixhA1 ASP 229 HB3 -0.07 0.06 -0.08 -0.04 2.70 2.57 3ixhA1 MET 230 H 0.12 0.47 -0.27 -0.55 8.47 8.24 3ixhA1 MET 230 HA 0.32 0.03 0.35 -0.75 4.52 4.46 3ixhA1 MET 230 HB2 0.17 0.09 0.02 -0.04 2.15 2.39 3ixhA1 MET 230 HB3 0.22 -0.01 -0.07 -0.04 2.03 2.13 3ixhA1 MET 230 HG2 0.11 0.10 -0.13 -0.04 2.63 2.67 3ixhA1 MET 230 HG3 0.14 -0.00 -0.20 -0.04 2.56 2.46 3ixhA1 MET 230 HE3 0.31 0.01 -0.13 -0.04 2.10 2.25 3ixhA1 ALA 231 H 0.20 0.46 -0.23 -0.55 8.40 8.28 3ixhA1 ALA 231 HA 0.09 0.03 0.45 -0.75 4.34 4.16 3ixhA1 ALA 231 HB3 0.16 0.03 0.01 -0.04 1.41 1.56 3ixhA1 ARG 232 H 0.14 0.41 -0.24 -0.55 8.46 8.22 3ixhA1 ARG 232 HA 0.04 0.03 0.44 -0.75 4.34 4.09 3ixhA1 ARG 232 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 3ixhA1 ARG 232 HB3 0.13 0.09 0.13 -0.04 1.80 2.10 3ixhA1 ARG 232 HG2 0.11 0.07 -0.13 -0.04 1.67 1.67 3ixhA1 ARG 232 HG3 0.05 -0.07 0.02 -0.04 1.67 1.64 3ixhA1 ARG 232 HD2 0.05 -0.10 -0.03 -0.04 3.22 3.10 3ixhA1 ARG 232 HD3 0.05 0.32 0.00 -0.04 3.22 3.55 3ixhA1 TRP 233 H 0.33 0.46 -0.27 -0.55 7.97 7.94 3ixhA1 TRP 233 HA 0.02 0.05 0.35 -0.75 4.62 4.28 3ixhA1 TRP 233 HB2 0.17 0.00 -0.02 -0.04 3.23 3.34 3ixhA1 TRP 233 HB3 0.09 0.10 0.09 -0.04 3.23 3.46 3ixhA1 TRP 233 HD1 0.05 0.00 -0.16 -0.04 7.22 7.07 3ixhA1 TRP 233 HE1 -0.44 -0.01 -0.17 -0.04 10.20 9.54 3ixhA1 TRP 233 HE3 0.07 0.04 -0.07 -0.04 7.59 7.59 3ixhA1 TRP 233 HZ2 -0.45 0.02 -0.45 -0.04 7.44 6.52 3ixhA1 TRP 233 HZ3 0.06 0.04 -0.11 -0.04 7.13 7.08 3ixhA1 TRP 233 HH2 -0.06 0.01 -0.10 -0.04 7.19 7.01 3ixhA1 VAL 234 H 0.10 0.56 -0.18 -0.55 8.24 8.17 3ixhA1 VAL 234 HA -0.58 0.02 0.38 -0.75 4.13 3.20 3ixhA1 VAL 234 HB -0.06 0.07 0.06 -0.04 2.12 2.16 3ixhA1 VAL 234 HG13 -0.27 -0.02 -0.29 -0.04 0.97 0.35 3ixhA1 VAL 234 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 3ixhA1 GLN 235 H -0.12 0.75 -0.14 -0.55 8.47 8.42 3ixhA1 GLN 235 HA -0.21 -0.04 0.31 -0.75 4.36 3.66 3ixhA1 GLN 235 HB2 -0.07 0.12 0.09 -0.04 2.15 2.25 3ixhA1 GLN 235 HB3 -0.10 -0.01 -0.09 -0.04 2.02 1.78 3ixhA1 GLN 235 HG2 -0.10 -0.11 -0.13 -0.04 2.40 2.02 3ixhA1 GLN 235 HG3 -0.07 0.16 -0.10 -0.04 2.39 2.34 3ixhA1 GLN 235 HE21 -0.06 0.07 -0.12 -0.04 6.97 6.81 3ixhA1 GLN 235 HE22 -0.08 -0.13 -0.34 -0.04 7.69 7.10 3ixhA1 SER 236 H -0.16 0.61 -0.29 -0.55 8.46 8.07 3ixhA1 SER 236 HA -0.15 0.01 0.20 -0.75 4.49 3.80 3ixhA1 SER 236 HB2 -0.28 0.14 0.07 -0.04 3.95 3.84 3ixhA1 SER 236 HB3 -0.14 -0.07 -0.09 -0.04 3.93 3.60 3ixhA1 ASN 237 H -0.63 0.47 -0.26 -0.55 8.53 7.56 3ixhA1 ASN 237 HA -0.46 0.03 0.44 -0.75 4.76 4.02 3ixhA1 ASN 237 HB2 -1.14 0.05 0.04 -0.04 2.88 1.80 3ixhA1 ASN 237 HB3 -1.00 -0.04 -0.07 -0.04 2.79 1.64 3ixhA1 ASN 237 HD21 -2.78 -0.11 -0.12 -0.04 7.03 3.99 3ixhA1 ASN 237 HD22 -1.59 0.57 -0.01 -0.04 7.74 6.66 3ixhA1 LEU 238 H -0.57 0.47 -0.37 -0.55 8.37 7.35 3ixhA1 LEU 238 HA -0.35 0.00 0.48 -0.75 4.35 3.73 3ixhA1 LEU 238 HB2 -0.31 0.15 0.07 -0.04 1.64 1.51 3ixhA1 LEU 238 HB3 -0.22 -0.08 -0.09 -0.04 1.64 1.21 3ixhA1 LEU 238 HG -0.69 0.07 -0.18 -0.04 1.64 0.80 3ixhA1 LEU 238 HD13 -0.21 -0.04 -0.42 -0.04 0.93 0.22 3ixhA1 LEU 238 HD23 -0.08 0.00 -0.20 -0.04 0.89 0.57 3ixhA1 LYS 239 H -0.24 0.47 -0.24 -0.55 8.42 7.86 3ixhA1 LYS 239 HA -0.12 0.14 0.80 -0.75 4.32 4.39 3ixhA1 LYS 239 HB2 -0.12 0.06 0.08 -0.04 1.87 1.85 3ixhA1 LYS 239 HB3 -0.09 -0.12 0.09 -0.04 1.79 1.62 3ixhA1 LYS 239 HG2 -0.11 0.20 -0.17 -0.04 1.46 1.34 3ixhA1 LYS 239 HG3 -0.13 -0.04 -0.22 -0.04 1.46 1.03 3ixhA1 LYS 239 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 3ixhA1 LYS 239 HD3 -0.07 -0.05 -0.02 -0.04 1.68 1.49 3ixhA1 LYS 239 HE2 -0.08 0.07 -0.02 -0.04 2.99 2.92 3ixhA1 LYS 239 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.79 3ixhA1 PRO 240 HA -0.10 0.16 0.43 -0.51 4.44 4.42 3ixhA1 PRO 240 HB2 -0.06 0.05 0.01 -0.04 2.28 2.23 3ixhA1 PRO 240 HB3 -0.11 0.05 0.09 -0.04 2.02 2.01 3ixhA1 PRO 240 HG2 -0.08 -0.06 0.02 -0.04 2.03 1.87 3ixhA1 PRO 240 HG3 -0.10 0.06 -0.03 -0.04 2.03 1.93 3ixhA1 PRO 240 HD2 -0.12 0.14 -0.04 -0.04 3.68 3.62 3ixhA1 PRO 240 HD3 -0.18 0.33 -0.42 -0.04 3.65 3.35 3ixhA1 LEU 241 H -0.07 0.13 -0.27 -0.55 8.37 7.61 3ixhA1 LEU 241 HA -0.04 0.15 0.47 -0.75 4.35 4.17 3ixhA1 LEU 241 HB2 -0.05 0.00 -0.01 -0.04 1.64 1.54 3ixhA1 LEU 241 HB3 -0.04 0.00 0.06 -0.04 1.64 1.63 3ixhA1 LEU 241 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 3ixhA1 LEU 241 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 3ixhA1 LEU 241 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3ixhA1 ASP 242 H -0.06 0.33 -0.38 -0.55 8.40 7.74 3ixhA1 ASP 242 HA -0.04 0.10 0.66 -0.75 4.63 4.61 3ixhA1 ASP 242 HB2 -0.06 0.21 0.05 -0.04 2.71 2.87 3ixhA1 ASP 242 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.66 3ixhA1 ILE 243 H -0.04 0.32 -0.47 -0.55 8.25 7.51 3ixhA1 ILE 243 HA -0.02 0.04 0.59 -0.75 4.18 4.04 3ixhA1 ILE 243 HB -0.03 0.28 0.13 -0.04 1.89 2.23 3ixhA1 ILE 243 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 3ixhA1 ILE 243 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.05 3ixhA1 ILE 243 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.64 3ixhA1 ILE 243 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 3ixhA1 ASN 244 H -0.01 0.13 0.14 -0.55 8.53 8.24 3ixhA1 ASN 244 HA -0.01 0.10 0.25 -0.75 4.76 4.35 3ixhA1 ASN 244 HB2 -0.00 -0.02 0.16 -0.04 2.88 2.98 3ixhA1 ASN 244 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.69 3ixhA1 ASN 244 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 3ixhA1 ASN 244 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 3ixhA1 GLU 245 H 0.00 0.10 -0.03 -0.55 8.60 8.12 3ixhA1 GLU 245 HA -0.00 0.04 0.45 -0.75 4.29 4.03 3ixhA1 GLU 245 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 3ixhA1 GLU 245 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 3ixhA1 GLU 245 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 3ixhA1 GLU 245 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3ixhA1 LYS 246 H -0.00 0.14 0.24 -0.55 8.42 8.24 3ixhA1 LYS 246 HA -0.00 0.19 0.24 -0.75 4.32 3.99 3ixhA1 LYS 246 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 3ixhA1 LYS 246 HB3 -0.00 0.04 0.07 -0.04 1.79 1.85 3ixhA1 LYS 246 HG2 -0.01 0.12 0.12 -0.04 1.46 1.65 3ixhA1 LYS 246 HG3 -0.00 -0.06 0.20 -0.04 1.46 1.56 3ixhA1 LYS 246 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.69 3ixhA1 LYS 246 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 3ixhA1 LYS 246 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 3ixhA1 LYS 246 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 3ixhA1 THR 247 H 0.00 0.08 -0.04 -0.55 8.28 7.77 3ixhA1 THR 247 HA 0.01 0.12 0.46 -0.75 4.39 4.23 3ixhA1 THR 247 HB 0.01 0.10 -0.01 -0.04 4.32 4.38 3ixhA1 THR 247 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 3ixhA1 LEU 248 H 0.01 0.08 -0.22 -0.55 8.37 7.69 3ixhA1 LEU 248 HA 0.04 0.05 0.44 -0.75 4.35 4.13 3ixhA1 LEU 248 HB2 0.03 0.04 0.10 -0.04 1.64 1.76 3ixhA1 LEU 248 HB3 0.02 0.07 0.04 -0.04 1.64 1.74 3ixhA1 LEU 248 HG 0.06 0.02 -0.17 -0.04 1.64 1.50 3ixhA1 LEU 248 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 3ixhA1 LEU 248 HD23 0.07 0.06 -0.01 -0.04 0.89 0.97 3ixhA1 GLN 249 H 0.01 0.39 -0.30 -0.55 8.47 8.02 3ixhA1 GLN 249 HA -0.02 0.07 0.41 -0.75 4.36 4.07 3ixhA1 GLN 249 HB2 -0.01 0.13 0.01 -0.04 2.15 2.24 3ixhA1 GLN 249 HB3 -0.01 0.12 0.12 -0.04 2.02 2.22 3ixhA1 GLN 249 HG2 -0.02 -0.14 -0.28 -0.04 2.40 1.92 3ixhA1 GLN 249 HG3 -0.03 0.54 -0.05 -0.04 2.39 2.81 3ixhA1 GLN 249 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.83 3ixhA1 GLN 249 HE22 -0.02 0.37 0.04 -0.04 7.69 8.04 3ixhA1 GLN 250 H 0.01 0.47 -0.06 -0.55 8.47 8.34 3ixhA1 GLN 250 HA 0.00 0.00 0.48 -0.75 4.36 4.10 3ixhA1 GLN 250 HB2 0.02 0.08 0.23 -0.04 2.15 2.43 3ixhA1 GLN 250 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 3ixhA1 GLN 250 HG2 0.00 -0.04 0.04 -0.04 2.40 2.37 3ixhA1 GLN 250 HG3 -0.00 0.00 0.07 -0.04 2.39 2.42 3ixhA1 GLN 250 HE21 0.00 -0.11 -0.13 -0.04 6.97 6.68 3ixhA1 GLN 250 HE22 -0.00 0.06 0.01 -0.04 7.69 7.71 3ixhA1 GLY 251 H 0.03 0.79 -0.12 -0.55 8.43 8.59 3ixhA1 GLY 251 HA2 0.07 -0.05 0.06 -0.51 4.01 3.57 3ixhA1 GLY 251 HA3 0.07 0.07 0.08 -0.51 4.01 3.71 3ixhA1 ILE 252 H 0.04 0.60 -0.20 -0.55 8.25 8.13 3ixhA1 ILE 252 HA 0.08 -0.02 0.54 -0.75 4.18 4.03 3ixhA1 ILE 252 HB -0.04 0.15 0.15 -0.04 1.89 2.11 3ixhA1 ILE 252 HG12 -0.19 -0.05 -0.07 -0.04 1.49 1.13 3ixhA1 ILE 252 HG13 0.04 -0.09 -0.00 -0.04 1.21 1.12 3ixhA1 ILE 252 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.63 3ixhA1 ILE 252 HD13 -0.03 0.06 -0.12 -0.04 0.88 0.75 3ixhA1 GLN 253 H 0.00 0.45 -0.09 -0.55 8.47 8.29 3ixhA1 GLN 253 HA -0.02 0.01 0.34 -0.75 4.36 3.94 3ixhA1 GLN 253 HB2 -0.00 0.17 0.24 -0.04 2.15 2.51 3ixhA1 GLN 253 HB3 -0.01 -0.11 -0.00 -0.04 2.02 1.86 3ixhA1 GLN 253 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 3ixhA1 GLN 253 HG3 -0.04 0.05 0.05 -0.04 2.39 2.41 3ixhA1 GLN 253 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 3ixhA1 GLN 253 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 3ixhA1 LEU 254 H 0.06 0.65 -0.10 -0.55 8.37 8.43 3ixhA1 LEU 254 HA 0.08 -0.01 0.49 -0.75 4.35 4.16 3ixhA1 LEU 254 HB2 0.11 0.08 0.10 -0.04 1.64 1.89 3ixhA1 LEU 254 HB3 0.15 -0.07 0.02 -0.04 1.64 1.70 3ixhA1 LEU 254 HG 0.05 0.14 -0.06 -0.04 1.64 1.73 3ixhA1 LEU 254 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 3ixhA1 LEU 254 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 3ixhA1 ALA 255 H 0.15 0.55 -0.15 -0.55 8.40 8.40 3ixhA1 ALA 255 HA 0.23 -0.08 0.64 -0.75 4.34 4.38 3ixhA1 ALA 255 HB3 0.31 0.05 0.09 -0.04 1.41 1.82 3ixhA1 GLN 256 H 0.11 0.39 -0.29 -0.55 8.47 8.13 3ixhA1 GLN 256 HA 0.14 0.13 0.82 -0.75 4.36 4.69 3ixhA1 GLN 256 HB2 -0.04 0.05 0.07 -0.04 2.15 2.18 3ixhA1 GLN 256 HB3 -0.07 -0.10 0.12 -0.04 2.02 1.92 3ixhA1 GLN 256 HG2 -0.32 -0.07 -0.07 -0.04 2.40 1.89 3ixhA1 GLN 256 HG3 -0.08 0.02 -0.11 -0.04 2.39 2.18 3ixhA1 GLN 256 HE21 -0.22 0.49 0.05 -0.04 6.97 7.25 3ixhA1 GLN 256 HE22 -0.26 -0.08 -0.05 -0.04 7.69 7.26 3ixhA1 SER 257 H 0.08 0.28 -0.33 -0.55 8.46 7.94 3ixhA1 SER 257 HA -0.14 0.13 0.67 -0.75 4.49 4.39 3ixhA1 SER 257 HB2 -0.34 0.03 0.02 -0.04 3.95 3.62 3ixhA1 SER 257 HB3 -0.46 0.02 -0.13 -0.04 3.93 3.32 3ixhA1 ARG 258 H -0.27 0.56 0.14 -0.55 8.46 8.33 3ixhA1 ARG 258 HA 0.03 0.21 0.62 -0.75 4.34 4.45 3ixhA1 ARG 258 HB2 -0.20 -0.12 0.17 -0.04 1.90 1.70 3ixhA1 ARG 258 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.69 3ixhA1 ARG 258 HG2 -0.11 0.03 -0.23 -0.04 1.67 1.32 3ixhA1 ARG 258 HG3 -0.19 0.10 -0.12 -0.04 1.67 1.42 3ixhA1 ARG 258 HD2 -0.42 -0.02 -0.05 -0.04 3.22 2.68 3ixhA1 ARG 258 HD3 -1.28 -0.02 -0.09 -0.04 3.22 1.79 3ixhA1 TYR 259 H 0.21 0.69 0.28 -0.55 8.29 8.92 3ixhA1 TYR 259 HA -0.29 0.11 0.70 -0.75 4.56 4.33 3ixhA1 TYR 259 HB2 -0.11 0.11 0.06 -0.04 3.06 3.08 3ixhA1 TYR 259 HB3 -0.66 -0.10 0.02 -0.04 2.98 2.20 3ixhA1 TYR 259 HD2 -0.07 0.14 0.03 -0.04 7.15 7.20 3ixhA1 TYR 259 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 3ixhA1 TRP 260 H 0.28 0.23 0.19 -0.55 7.97 8.13 3ixhA1 TRP 260 HA 0.12 0.27 0.89 -0.75 4.62 5.15 3ixhA1 TRP 260 HB2 0.13 -0.06 -0.02 -0.04 3.23 3.24 3ixhA1 TRP 260 HB3 0.09 0.03 -0.09 -0.04 3.23 3.21 3ixhA1 TRP 260 HD1 0.11 0.07 -0.09 -0.04 7.22 7.27 3ixhA1 TRP 260 HE1 0.02 -0.02 -0.18 -0.04 10.20 9.98 3ixhA1 TRP 260 HE3 0.07 0.04 -0.49 -0.04 7.59 7.17 3ixhA1 TRP 260 HZ2 0.19 -0.09 -0.13 -0.04 7.44 7.37 3ixhA1 TRP 260 HZ3 0.08 0.08 -0.07 -0.04 7.13 7.17 3ixhA1 TRP 260 HH2 0.18 0.01 -0.00 -0.04 7.19 7.33 3ixhA1 GLN 261 H 0.28 0.52 0.28 -0.55 8.47 9.01 3ixhA1 GLN 261 HA -0.03 0.36 1.07 -0.75 4.36 5.01 3ixhA1 GLN 261 HB2 0.09 -0.02 -0.08 -0.04 2.15 2.09 3ixhA1 GLN 261 HB3 0.03 -0.09 0.07 -0.04 2.02 1.98 3ixhA1 GLN 261 HG2 -0.29 0.06 -0.16 -0.04 2.40 1.98 3ixhA1 GLN 261 HG3 -1.04 0.01 -0.13 -0.04 2.39 1.18 3ixhA1 GLN 261 HE21 -0.05 -0.14 -0.01 -0.04 6.97 6.73 3ixhA1 GLN 261 HE22 -0.25 0.22 0.03 -0.04 7.69 7.65 3ixhA1 THR 262 H -0.06 0.75 0.14 -0.55 8.28 8.56 3ixhA1 THR 262 HA -0.01 0.08 0.51 -0.75 4.39 4.21 3ixhA1 THR 262 HB 0.01 0.15 0.08 -0.04 4.32 4.52 3ixhA1 THR 262 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.16 3ixhA1 GLY 263 H -0.04 0.15 0.09 -0.55 8.43 8.08 3ixhA1 GLY 263 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 3ixhA1 GLY 263 HA3 -0.04 0.03 0.55 -0.51 4.01 4.03 3ixhA1 ASP 264 H -0.05 0.14 0.25 -0.55 8.40 8.19 3ixhA1 ASP 264 HA -0.10 0.17 0.78 -0.75 4.63 4.72 3ixhA1 ASP 264 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 3ixhA1 ASP 264 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 3ixhA1 MET 265 H -0.08 0.38 -0.03 -0.55 8.47 8.19 3ixhA1 MET 265 HA 0.06 0.20 0.70 -0.75 4.52 4.74 3ixhA1 MET 265 HB2 0.06 -0.09 0.13 -0.04 2.15 2.20 3ixhA1 MET 265 HB3 0.05 0.06 0.15 -0.04 2.03 2.25 3ixhA1 MET 265 HG2 0.21 0.08 0.06 -0.04 2.63 2.94 3ixhA1 MET 265 HG3 0.20 -0.03 0.01 -0.04 2.56 2.70 3ixhA1 MET 265 HE3 0.24 0.03 -0.45 -0.04 2.10 1.88 3ixhA1 TYR 266 H 0.28 0.73 0.43 -0.55 8.29 9.18 3ixhA1 TYR 266 HA 0.16 0.34 1.11 -0.75 4.56 5.41 3ixhA1 TYR 266 HB2 0.11 -0.06 0.07 -0.04 3.06 3.13 3ixhA1 TYR 266 HB3 0.10 -0.02 -0.01 -0.04 2.98 3.01 3ixhA1 TYR 266 HD2 0.07 0.06 -0.16 -0.04 7.15 7.08 3ixhA1 TYR 266 HE2 0.04 -0.07 -0.08 -0.04 6.85 6.70 3ixhA1 GLN 267 H 0.36 0.43 0.25 -0.55 8.47 8.97 3ixhA1 GLN 267 HA 0.32 0.11 0.87 -0.75 4.36 4.90 3ixhA1 GLN 267 HB2 0.31 -0.03 0.04 -0.04 2.15 2.42 3ixhA1 GLN 267 HB3 0.50 -0.12 0.18 -0.04 2.02 2.54 3ixhA1 GLN 267 HG2 0.21 0.02 0.05 -0.04 2.40 2.64 3ixhA1 GLN 267 HG3 0.24 0.25 -0.09 -0.04 2.39 2.75 3ixhA1 GLN 267 HE21 0.30 -0.06 -0.14 -0.04 6.97 7.03 3ixhA1 GLN 267 HE22 0.15 0.47 0.02 -0.04 7.69 8.29 3ixhA1 GLY 268 H 0.31 0.47 0.36 -0.55 8.43 9.02 3ixhA1 GLY 268 HA2 0.44 0.26 0.83 -0.51 4.01 5.03 3ixhA1 GLY 268 HA3 0.32 0.13 0.41 -0.51 4.01 4.36 3ixhA1 LEU 269 H 0.27 0.48 0.30 -0.55 8.37 8.87 3ixhA1 LEU 269 HA -0.08 0.14 0.90 -0.75 4.35 4.57 3ixhA1 LEU 269 HB2 0.13 -0.04 0.28 -0.04 1.64 1.98 3ixhA1 LEU 269 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.65 3ixhA1 LEU 269 HG 0.13 0.16 0.04 -0.04 1.64 1.93 3ixhA1 LEU 269 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 3ixhA1 LEU 269 HD23 -0.49 -0.00 -0.12 -0.04 0.89 0.24 3ixhA1 GLY 270 H -0.02 0.30 0.04 -0.55 8.43 8.20 3ixhA1 GLY 270 HA2 0.03 -0.05 0.31 -0.51 4.01 3.79 3ixhA1 GLY 270 HA3 -0.07 0.13 0.57 -0.51 4.01 4.13 3ixhA1 TRP 271 H 0.16 0.38 -0.40 -0.55 7.97 7.57 3ixhA1 TRP 271 HA 0.14 0.07 0.54 -0.75 4.62 4.62 3ixhA1 TRP 271 HB2 0.10 0.14 -0.05 -0.04 3.23 3.39 3ixhA1 TRP 271 HB3 0.06 0.01 -0.06 -0.04 3.23 3.20 3ixhA1 TRP 271 HD1 0.08 0.07 -0.13 -0.04 7.22 7.20 3ixhA1 TRP 271 HE1 -0.10 -0.00 -0.07 -0.04 10.20 9.99 3ixhA1 TRP 271 HE3 0.04 0.16 -0.21 -0.04 7.59 7.54 3ixhA1 TRP 271 HZ2 -0.37 -0.00 -0.16 -0.04 7.44 6.86 3ixhA1 TRP 271 HZ3 0.05 -0.05 -0.24 -0.04 7.13 6.85 3ixhA1 TRP 271 HH2 0.17 -0.06 -0.16 -0.04 7.19 7.10 3ixhA1 GLU 272 H 0.51 0.52 0.42 -0.55 8.60 9.50 3ixhA1 GLU 272 HA 0.34 0.20 0.98 -0.75 4.29 5.06 3ixhA1 GLU 272 HB2 0.42 -0.02 0.17 -0.04 2.09 2.62 3ixhA1 GLU 272 HB3 0.37 0.01 0.11 -0.04 1.99 2.43 3ixhA1 GLU 272 HG2 0.32 0.01 0.01 -0.04 2.34 2.64 3ixhA1 GLU 272 HG3 0.32 0.03 -0.34 -0.04 2.34 2.30 3ixhA1 MET 273 H 0.31 0.62 0.40 -0.55 8.47 9.25 3ixhA1 MET 273 HA 0.17 0.36 1.18 -0.75 4.52 5.47 3ixhA1 MET 273 HB2 0.16 -0.01 -0.02 -0.04 2.15 2.24 3ixhA1 MET 273 HB3 0.07 0.01 -0.02 -0.04 2.03 2.05 3ixhA1 MET 273 HG2 -0.04 0.05 -0.13 -0.04 2.63 2.47 3ixhA1 MET 273 HG3 -0.04 -0.02 -0.23 -0.04 2.56 2.23 3ixhA1 MET 273 HE3 0.15 0.08 -0.39 -0.04 2.10 1.89 3ixhA1 LEU 274 H 0.23 0.49 0.37 -0.55 8.37 8.92 3ixhA1 LEU 274 HA 0.33 0.25 0.69 -0.75 4.35 4.87 3ixhA1 LEU 274 HB2 0.17 -0.08 0.02 -0.04 1.64 1.70 3ixhA1 LEU 274 HB3 0.12 0.00 0.14 -0.04 1.64 1.86 3ixhA1 LEU 274 HG 0.12 0.17 -0.08 -0.04 1.64 1.82 3ixhA1 LEU 274 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 3ixhA1 LEU 274 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 3ixhA1 ASP 275 H 0.24 0.17 0.16 -0.55 8.40 8.42 3ixhA1 ASP 275 HA 0.16 0.16 0.61 -0.75 4.63 4.80 3ixhA1 ASP 275 HB2 0.12 -0.05 0.13 -0.04 2.71 2.87 3ixhA1 ASP 275 HB3 0.09 0.09 -0.02 -0.04 2.70 2.82 3ixhA1 TRP 276 H 0.29 0.74 0.27 -0.55 7.97 8.73 3ixhA1 TRP 276 HA 0.11 -0.03 0.63 -0.75 4.62 4.58 3ixhA1 TRP 276 HB2 0.15 -0.05 -0.41 -0.04 3.23 2.88 3ixhA1 TRP 276 HB3 0.07 -0.02 -0.33 -0.04 3.23 2.91 3ixhA1 TRP 276 HD1 0.05 -0.01 -0.17 -0.04 7.22 7.04 3ixhA1 TRP 276 HE1 0.06 0.01 -0.07 -0.04 10.20 10.15 3ixhA1 TRP 276 HE3 0.30 0.04 -0.08 -0.04 7.59 7.81 3ixhA1 TRP 276 HZ2 0.04 0.06 -0.02 -0.04 7.44 7.47 3ixhA1 TRP 276 HZ3 0.51 -0.02 -0.04 -0.04 7.13 7.54 3ixhA1 TRP 276 HH2 -0.10 0.01 -0.04 -0.04 7.19 7.02 3ixhA1 PRO 277 HA -1.77 -0.00 0.34 -0.51 4.44 2.50 3ixhA1 PRO 277 HB2 -0.58 0.07 -0.05 -0.04 2.28 1.68 3ixhA1 PRO 277 HB3 -1.30 0.03 0.07 -0.04 2.02 0.77 3ixhA1 PRO 277 HG2 -0.28 0.00 0.02 -0.04 2.03 1.73 3ixhA1 PRO 277 HG3 -0.39 0.03 0.07 -0.04 2.03 1.69 3ixhA1 PRO 277 HD2 -0.19 0.04 0.01 -0.04 3.68 3.50 3ixhA1 PRO 277 HD3 -0.22 0.16 0.56 -0.04 3.65 4.11 3ixhA1 VAL 278 H -0.37 0.10 0.13 -0.55 8.24 7.55 3ixhA1 VAL 278 HA -0.12 0.27 0.91 -0.75 4.13 4.45 3ixhA1 VAL 278 HB -0.21 -0.07 -0.06 -0.04 2.12 1.74 3ixhA1 VAL 278 HG13 0.10 0.03 -0.12 -0.04 0.97 0.94 3ixhA1 VAL 278 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 3ixhA1 ASN 279 H -0.21 0.20 0.12 -0.55 8.53 8.09 3ixhA1 ASN 279 HA -0.40 0.26 0.83 -0.75 4.76 4.70 3ixhA1 ASN 279 HB2 -0.18 0.12 0.06 -0.04 2.88 2.85 3ixhA1 ASN 279 HB3 -0.19 -0.00 0.18 -0.04 2.79 2.74 3ixhA1 ASN 279 HD21 -0.14 0.03 -0.06 -0.04 7.03 6.83 3ixhA1 ASN 279 HD22 -0.13 0.08 -0.03 -0.04 7.74 7.62 3ixhA1 PRO 280 HA -0.78 0.09 0.37 -0.51 4.44 3.60 3ixhA1 PRO 280 HB2 -0.67 0.03 -0.04 -0.04 2.28 1.56 3ixhA1 PRO 280 HB3 -1.68 0.10 0.07 -0.04 2.02 0.46 3ixhA1 PRO 280 HG2 -0.68 -0.00 0.08 -0.04 2.03 1.39 3ixhA1 PRO 280 HG3 -1.84 0.13 0.05 -0.04 2.03 0.34 3ixhA1 PRO 280 HD2 -0.70 0.13 0.28 -0.04 3.68 3.35 3ixhA1 PRO 280 HD3 -2.15 0.26 0.07 -0.04 3.65 1.78 3ixhA1 ASP 281 H -0.36 0.15 -0.30 -0.55 8.40 7.35 3ixhA1 ASP 281 HA -0.17 0.02 0.37 -0.75 4.63 4.10 3ixhA1 ASP 281 HB2 -0.18 -0.01 0.03 -0.04 2.71 2.51 3ixhA1 ASP 281 HB3 -0.13 0.07 -0.11 -0.04 2.70 2.50 3ixhA1 SER 282 H -0.23 0.43 -0.33 -0.55 8.46 7.78 3ixhA1 SER 282 HA -0.10 0.08 0.53 -0.75 4.49 4.25 3ixhA1 SER 282 HB2 -0.13 -0.09 0.13 -0.04 3.95 3.81 3ixhA1 SER 282 HB3 -0.18 0.13 0.15 -0.04 3.93 3.99 3ixhA1 ILE 283 H -0.23 0.26 -0.13 -0.55 8.25 7.60 3ixhA1 ILE 283 HA 0.00 0.19 0.68 -0.75 4.18 4.29 3ixhA1 ILE 283 HB 0.02 -0.03 -0.12 -0.04 1.89 1.72 3ixhA1 ILE 283 HG12 -0.38 -0.01 0.03 -0.04 1.49 1.10 3ixhA1 ILE 283 HG13 -0.31 0.09 0.14 -0.04 1.21 1.09 3ixhA1 ILE 283 HG23 -0.19 0.01 -0.09 -0.04 0.93 0.62 3ixhA1 ILE 283 HD13 -0.92 -0.00 -0.11 -0.04 0.88 -0.19 3ixhA1 ILE 284 H -0.14 0.80 0.11 -0.55 8.25 8.47 3ixhA1 ILE 284 HA -0.03 -0.02 0.23 -0.75 4.18 3.60 3ixhA1 ILE 284 HB -0.11 -0.01 0.02 -0.04 1.89 1.75 3ixhA1 ILE 284 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.35 3ixhA1 ILE 284 HG13 -0.14 0.13 -0.01 -0.04 1.21 1.15 3ixhA1 ILE 284 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3ixhA1 ILE 284 HD13 -0.14 -0.03 -0.21 -0.04 0.88 0.45 3ixhA1 ASN 285 H -0.06 0.37 -0.49 -0.55 8.53 7.80 3ixhA1 ASN 285 HA -0.03 0.02 0.88 -0.75 4.76 4.88 3ixhA1 ASN 285 HB2 -0.05 0.17 0.12 -0.04 2.88 3.09 3ixhA1 ASN 285 HB3 -0.03 -0.05 0.18 -0.04 2.79 2.85 3ixhA1 ASN 285 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.85 3ixhA1 ASN 285 HD22 -0.06 0.18 0.05 -0.04 7.74 7.86 3ixhA1 GLY 286 H 0.01 0.57 -0.42 -0.55 8.43 8.04 3ixhA1 GLY 286 HA2 0.01 0.13 0.70 -0.51 4.01 4.34 3ixhA1 GLY 286 HA3 0.05 0.12 0.37 -0.51 4.01 4.03 3ixhA1 SER 287 H -0.01 -0.12 -0.05 -0.55 8.46 7.74 3ixhA1 SER 287 HA -0.04 0.21 0.83 -0.75 4.49 4.73 3ixhA1 SER 287 HB2 -0.04 -0.08 -0.07 -0.04 3.95 3.71 3ixhA1 SER 287 HB3 0.01 0.17 -0.16 -0.04 3.93 3.91 3ixhA1 ASP 288 H -0.03 0.06 0.15 -0.55 8.40 8.04 3ixhA1 ASP 288 HA -0.04 0.10 0.34 -0.75 4.63 4.28 3ixhA1 ASP 288 HB2 -0.02 0.11 0.20 -0.04 2.71 2.96 3ixhA1 ASP 288 HB3 -0.02 -0.14 0.07 -0.04 2.70 2.57 3ixhA1 ASN 289 H -0.02 0.16 0.18 -0.55 8.53 8.30 3ixhA1 ASN 289 HA -0.04 0.16 0.46 -0.75 4.76 4.58 3ixhA1 ASN 289 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 3ixhA1 ASN 289 HB3 -0.00 0.07 0.11 -0.04 2.79 2.92 3ixhA1 ASN 289 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 3ixhA1 ASN 289 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 3ixhA1 LYS 290 H -0.02 -0.13 -0.46 -0.55 8.42 7.26 3ixhA1 LYS 290 HA -0.00 0.33 0.73 -0.75 4.32 4.62 3ixhA1 LYS 290 HB2 0.00 0.08 0.08 -0.04 1.87 1.98 3ixhA1 LYS 290 HB3 0.00 -0.01 -0.13 -0.04 1.79 1.62 3ixhA1 LYS 290 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.36 3ixhA1 LYS 290 HG3 -0.01 -0.13 -0.12 -0.04 1.46 1.16 3ixhA1 LYS 290 HD2 0.00 0.05 -0.06 -0.04 1.69 1.64 3ixhA1 LYS 290 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 3ixhA1 LYS 290 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 3ixhA1 LYS 290 HE3 -0.01 -0.04 -0.67 -0.04 2.99 2.22 3ixhA1 ILE 291 H -0.03 -0.02 -0.27 -0.55 8.25 7.39 3ixhA1 ILE 291 HA -0.01 0.29 0.79 -0.75 4.18 4.49 3ixhA1 ILE 291 HB -0.02 -0.29 -0.05 -0.04 1.89 1.49 3ixhA1 ILE 291 HG12 -0.02 0.17 -0.07 -0.04 1.49 1.54 3ixhA1 ILE 291 HG13 -0.02 -0.19 -0.08 -0.04 1.21 0.88 3ixhA1 ILE 291 HG23 -0.01 0.13 -0.18 -0.04 0.93 0.84 3ixhA1 ILE 291 HD13 -0.02 -0.07 -0.04 -0.04 0.88 0.71 3ixhA1 ALA 292 H -0.06 0.24 -0.24 -0.55 8.40 7.80 3ixhA1 ALA 292 HA -0.04 0.17 0.39 -0.75 4.34 4.10 3ixhA1 ALA 292 HB3 -0.18 0.05 0.11 -0.04 1.41 1.35 3ixhA1 LEU 293 H -0.05 -0.01 -0.71 -0.55 8.37 7.05 3ixhA1 LEU 293 HA 0.00 0.17 0.69 -0.75 4.35 4.46 3ixhA1 LEU 293 HB2 -0.01 0.17 -0.03 -0.04 1.64 1.73 3ixhA1 LEU 293 HB3 0.02 -0.02 0.12 -0.04 1.64 1.71 3ixhA1 LEU 293 HG -0.11 0.00 -0.14 -0.04 1.64 1.35 3ixhA1 LEU 293 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 3ixhA1 LEU 293 HD23 -0.23 0.02 -0.17 -0.04 0.89 0.47 3ixhA1 ALA 294 H 0.01 0.31 -0.51 -0.55 8.40 7.66 3ixhA1 ALA 294 HA 0.05 0.08 0.84 -0.75 4.34 4.56 3ixhA1 ALA 294 HB3 0.01 0.12 0.00 -0.04 1.41 1.50 3ixhA1 ALA 295 H 0.08 0.06 0.13 -0.55 8.40 8.13 3ixhA1 ALA 295 HA 0.03 0.23 0.70 -0.75 4.34 4.55 3ixhA1 ALA 295 HB3 0.13 -0.02 0.05 -0.04 1.41 1.53 3ixhA1 ARG 296 H -0.17 0.47 0.23 -0.55 8.46 8.45 3ixhA1 ARG 296 HA -0.10 0.14 0.83 -0.75 4.34 4.46 3ixhA1 ARG 296 HB2 -0.05 0.00 0.10 -0.04 1.90 1.91 3ixhA1 ARG 296 HB3 -0.05 0.04 0.01 -0.04 1.80 1.76 3ixhA1 ARG 296 HG2 -0.02 0.04 -0.72 -0.04 1.67 0.93 3ixhA1 ARG 296 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.52 3ixhA1 ARG 296 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3ixhA1 ARG 296 HD3 -0.03 0.00 0.04 -0.04 3.22 3.19 3ixhA1 PRO 297 HA -0.25 0.22 0.79 -0.51 4.44 4.69 3ixhA1 PRO 297 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.20 3ixhA1 PRO 297 HB3 -0.13 0.05 0.14 -0.04 2.02 2.05 3ixhA1 PRO 297 HG2 -0.08 -0.00 0.10 -0.04 2.03 2.01 3ixhA1 PRO 297 HG3 -0.14 0.02 0.07 -0.04 2.03 1.94 3ixhA1 PRO 297 HD2 -0.08 0.08 0.24 -0.04 3.68 3.87 3ixhA1 PRO 297 HD3 -0.13 0.14 0.14 -0.04 3.65 3.77 3ixhA1 VAL 298 H -0.14 0.52 0.24 -0.55 8.24 8.31 3ixhA1 VAL 298 HA 0.03 0.35 1.10 -0.75 4.13 4.85 3ixhA1 VAL 298 HB 0.28 -0.00 -0.13 -0.04 2.12 2.22 3ixhA1 VAL 298 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 3ixhA1 VAL 298 HG23 -0.47 -0.01 -0.37 -0.04 0.95 0.06 3ixhA1 LYS 299 H 0.14 0.51 0.30 -0.55 8.42 8.82 3ixhA1 LYS 299 HA 0.18 0.18 0.97 -0.75 4.32 4.90 3ixhA1 LYS 299 HB2 0.10 0.09 0.07 -0.04 1.87 2.08 3ixhA1 LYS 299 HB3 0.07 -0.02 0.10 -0.04 1.79 1.91 3ixhA1 LYS 299 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 3ixhA1 LYS 299 HG3 0.11 -0.09 0.18 -0.04 1.46 1.61 3ixhA1 LYS 299 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 3ixhA1 LYS 299 HD3 0.08 0.04 -0.11 -0.04 1.68 1.65 3ixhA1 LYS 299 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 3ixhA1 LYS 299 HE3 0.06 0.01 0.02 -0.04 2.99 3.03 3ixhA1 ALA 300 H 0.26 0.13 0.10 -0.55 8.40 8.35 3ixhA1 ALA 300 HA -0.23 0.14 0.59 -0.75 4.34 4.09 3ixhA1 ALA 300 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 3ixhA1 ILE 301 H -0.30 0.64 0.19 -0.55 8.25 8.23 3ixhA1 ILE 301 HA -0.03 0.07 0.79 -0.75 4.18 4.26 3ixhA1 ILE 301 HB -0.10 0.11 -0.11 -0.04 1.89 1.75 3ixhA1 ILE 301 HG12 0.09 -0.02 -0.13 -0.04 1.49 1.39 3ixhA1 ILE 301 HG13 0.09 0.04 -0.46 -0.04 1.21 0.83 3ixhA1 ILE 301 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 3ixhA1 ILE 301 HD13 0.29 -0.03 -0.33 -0.04 0.88 0.76 3ixhA1 THR 302 H -0.04 0.19 -0.08 -0.55 8.28 7.80 3ixhA1 THR 302 HA -0.08 0.10 0.63 -0.75 4.39 4.29 3ixhA1 THR 302 HB -0.02 0.00 0.11 -0.04 4.32 4.37 3ixhA1 THR 302 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3ixhA1 PRO 303 HA -0.08 0.08 0.42 -0.51 4.44 4.36 3ixhA1 PRO 303 HB2 -0.06 0.11 0.03 -0.04 2.28 2.32 3ixhA1 PRO 303 HB3 -0.04 -0.06 0.09 -0.04 2.02 1.97 3ixhA1 PRO 303 HG2 -0.06 0.10 -0.07 -0.04 2.03 1.97 3ixhA1 PRO 303 HG3 -0.04 -0.03 0.05 -0.04 2.03 1.96 3ixhA1 PRO 303 HD2 -0.04 0.07 0.25 -0.04 3.68 3.92 3ixhA1 PRO 303 HD3 -0.03 0.04 0.21 -0.04 3.65 3.84 3ixhA1 PRO 304 HA -0.22 0.16 0.42 -0.51 4.44 4.29 3ixhA1 PRO 304 HB2 -0.36 -0.07 -0.12 -0.04 2.28 1.69 3ixhA1 PRO 304 HB3 -0.69 0.08 -0.20 -0.04 2.02 1.17 3ixhA1 PRO 304 HG2 -0.09 -0.07 0.03 -0.04 2.03 1.86 3ixhA1 PRO 304 HG3 -0.19 0.12 0.14 -0.04 2.03 2.05 3ixhA1 PRO 304 HD2 -0.09 0.01 0.16 -0.04 3.68 3.71 3ixhA1 PRO 304 HD3 -0.11 0.05 0.25 -0.04 3.65 3.81 3ixhA1 THR 305 H -0.20 0.24 0.21 -0.55 8.28 7.98 3ixhA1 THR 305 HA -0.12 0.12 0.60 -0.75 4.39 4.24 3ixhA1 THR 305 HB -0.20 -0.07 0.09 -0.04 4.32 4.10 3ixhA1 THR 305 HG23 -0.12 0.04 -0.01 -0.04 1.22 1.09 3ixhA1 PRO 306 HA -0.11 0.09 0.51 -0.51 4.44 4.42 3ixhA1 PRO 306 HB2 -0.06 0.04 -0.07 -0.04 2.28 2.15 3ixhA1 PRO 306 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.97 3ixhA1 PRO 306 HG2 -0.06 -0.02 0.03 -0.04 2.03 1.95 3ixhA1 PRO 306 HG3 -0.07 0.07 0.03 -0.04 2.03 2.02 3ixhA1 PRO 306 HD2 -0.08 0.04 0.13 -0.04 3.68 3.73 3ixhA1 PRO 306 HD3 -0.09 0.21 0.26 -0.04 3.65 3.99 3ixhA1 ALA 307 H -0.06 0.08 0.01 -0.55 8.40 7.88 3ixhA1 ALA 307 HA -0.08 0.28 0.07 -0.75 4.34 3.85 3ixhA1 ALA 307 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 3ixhA1 VAL 308 H -0.09 0.21 0.05 -0.55 8.24 7.86 3ixhA1 VAL 308 HA -0.06 0.10 0.75 -0.75 4.13 4.17 3ixhA1 VAL 308 HB -0.09 0.01 0.04 -0.04 2.12 2.04 3ixhA1 VAL 308 HG13 -0.03 -0.05 -0.18 -0.04 0.97 0.67 3ixhA1 VAL 308 HG23 -0.12 0.05 -0.06 -0.04 0.95 0.78 3ixhA1 ARG 309 H -0.04 0.22 0.15 -0.55 8.46 8.24 3ixhA1 ARG 309 HA -0.05 0.11 0.39 -0.75 4.34 4.03 3ixhA1 ARG 309 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.94 3ixhA1 ARG 309 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 3ixhA1 ARG 309 HG2 -0.05 0.06 0.00 -0.04 1.67 1.64 3ixhA1 ARG 309 HG3 -0.04 0.01 0.05 -0.04 1.67 1.66 3ixhA1 ARG 309 HD2 -0.06 0.05 -0.07 -0.04 3.22 3.10 3ixhA1 ARG 309 HD3 -0.05 0.00 0.00 -0.04 3.22 3.14 3ixhA1 ALA 310 H 0.02 0.07 -0.28 -0.55 8.40 7.66 3ixhA1 ALA 310 HA 0.14 0.09 0.67 -0.75 4.34 4.48 3ixhA1 ALA 310 HB3 0.11 0.04 0.17 -0.04 1.41 1.69 3ixhA1 SER 311 H 0.01 0.45 -0.14 -0.55 8.46 8.23 3ixhA1 SER 311 HA 0.21 0.09 1.04 -0.75 4.49 5.08 3ixhA1 SER 311 HB2 -0.06 -0.05 -0.15 -0.04 3.95 3.64 3ixhA1 SER 311 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 3ixhA1 TRP 312 H 0.35 0.60 0.17 -0.55 7.97 8.54 3ixhA1 TRP 312 HA -0.23 0.18 0.81 -0.75 4.62 4.63 3ixhA1 TRP 312 HB2 0.24 -0.04 -0.01 -0.04 3.23 3.37 3ixhA1 TRP 312 HB3 0.06 -0.04 0.13 -0.04 3.23 3.34 3ixhA1 TRP 312 HD1 -0.49 0.00 -0.20 -0.04 7.22 6.50 3ixhA1 TRP 312 HE1 -0.04 -0.03 -0.15 -0.04 10.20 9.95 3ixhA1 TRP 312 HE3 -0.15 0.01 -0.10 -0.04 7.59 7.32 3ixhA1 TRP 312 HZ2 0.42 -0.03 -0.12 -0.04 7.44 7.67 3ixhA1 TRP 312 HZ3 -0.01 0.00 -0.13 -0.04 7.13 6.95 3ixhA1 TRP 312 HH2 0.26 -0.01 -0.33 -0.04 7.19 7.07 3ixhA1 VAL 313 H -0.85 0.75 0.35 -0.55 8.24 7.94 3ixhA1 VAL 313 HA -0.25 0.25 0.94 -0.75 4.13 4.32 3ixhA1 VAL 313 HB -2.45 -0.07 0.12 -0.04 2.12 -0.32 3ixhA1 VAL 313 HG13 -0.83 0.00 -0.10 -0.04 0.97 0.00 3ixhA1 VAL 313 HG23 -0.51 0.03 -0.09 -0.04 0.95 0.34 3ixhA1 HIS 314 H 0.31 0.74 0.47 -0.55 8.41 9.38 3ixhA1 HIS 314 HA -0.01 0.14 0.82 -0.75 4.63 4.83 3ixhA1 HIS 314 HB2 -0.03 0.08 0.24 -0.04 3.26 3.51 3ixhA1 HIS 314 HB3 -0.32 -0.05 -0.32 -0.04 3.20 2.46 3ixhA1 HIS 314 HD2 0.30 0.25 0.09 -0.04 6.97 7.57 3ixhA1 HIS 314 HE1 0.32 -0.02 -0.10 -0.04 7.75 7.91 3ixhA1 LYS 315 H 0.10 0.53 0.38 -0.55 8.42 8.88 3ixhA1 LYS 315 HA 0.02 0.08 0.44 -0.75 4.32 4.11 3ixhA1 LYS 315 HB2 0.00 0.10 0.03 -0.04 1.87 1.96 3ixhA1 LYS 315 HB3 -0.02 -0.11 0.02 -0.04 1.79 1.64 3ixhA1 LYS 315 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 3ixhA1 LYS 315 HG3 0.07 0.15 -0.14 -0.04 1.46 1.51 3ixhA1 LYS 315 HD2 0.12 -0.10 0.21 -0.04 1.69 1.88 3ixhA1 LYS 315 HD3 0.11 0.32 0.18 -0.04 1.68 2.26 3ixhA1 LYS 315 HE2 0.37 -0.00 0.10 -0.04 2.99 3.41 3ixhA1 LYS 315 HE3 0.19 0.02 0.11 -0.04 2.99 3.27 3ixhA1 THR 316 H 0.06 0.20 0.19 -0.55 8.28 8.18 3ixhA1 THR 316 HA 0.31 0.25 1.05 -0.75 4.39 5.24 3ixhA1 THR 316 HB 0.05 0.02 0.15 -0.04 4.32 4.50 3ixhA1 THR 316 HG23 0.11 -0.01 -0.00 -0.04 1.22 1.28 3ixhA1 GLY 317 H 0.11 0.62 0.38 -0.55 8.43 9.00 3ixhA1 GLY 317 HA2 0.09 0.06 0.77 -0.51 4.01 4.41 3ixhA1 GLY 317 HA3 0.11 -0.04 0.35 -0.51 4.01 3.91 3ixhA1 ALA 318 H 0.09 0.12 0.32 -0.55 8.40 8.39 3ixhA1 ALA 318 HA 0.14 0.18 0.63 -0.75 4.34 4.54 3ixhA1 ALA 318 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 3ixhA1 THR 319 H 0.23 0.31 0.14 -0.55 8.28 8.40 3ixhA1 THR 319 HA 0.12 0.22 0.53 -0.75 4.39 4.51 3ixhA1 THR 319 HB 0.17 -0.12 0.20 -0.04 4.32 4.53 3ixhA1 THR 319 HG23 0.09 0.02 -0.03 -0.04 1.22 1.26 3ixhA1 GLY 320 H 0.13 0.13 0.09 -0.55 8.43 8.23 3ixhA1 GLY 320 HA2 0.09 0.11 0.40 -0.51 4.01 4.09 3ixhA1 GLY 320 HA3 0.10 0.04 0.28 -0.51 4.01 3.92 3ixhA1 GLY 321 H 0.24 -0.04 -0.30 -0.55 8.43 7.79 3ixhA1 GLY 321 HA2 0.03 0.31 0.49 -0.51 4.01 4.32 3ixhA1 GLY 321 HA3 -0.02 -0.03 0.09 -0.51 4.01 3.54 3ixhA1 PHE 322 H 0.31 0.15 -0.22 -0.55 8.34 8.02 3ixhA1 PHE 322 HA 0.22 0.25 0.87 -0.75 4.62 5.20 3ixhA1 PHE 322 HB2 0.16 -0.23 -0.03 -0.04 3.15 3.00 3ixhA1 PHE 322 HB3 0.22 0.23 0.03 -0.04 3.06 3.49 3ixhA1 PHE 322 HD2 0.31 -0.03 -0.10 -0.04 7.28 7.41 3ixhA1 PHE 322 HE2 0.11 0.05 -0.02 -0.04 7.38 7.48 3ixhA1 PHE 322 HZ 0.02 0.30 -0.46 -0.04 7.32 7.14 3ixhA1 GLY 323 H 0.38 0.64 0.28 -0.55 8.43 9.18 3ixhA1 GLY 323 HA2 0.14 0.14 0.97 -0.51 4.01 4.75 3ixhA1 GLY 323 HA3 0.11 0.00 0.52 -0.51 4.01 4.13 3ixhA1 SER 324 H 0.13 0.74 0.44 -0.55 8.46 9.22 3ixhA1 SER 324 HA 0.17 0.31 1.21 -0.75 4.49 5.43 3ixhA1 SER 324 HB2 0.14 -0.04 0.05 -0.04 3.95 4.06 3ixhA1 SER 324 HB3 0.14 -0.01 0.04 -0.04 3.93 4.07 3ixhA1 TYR 325 H 0.22 0.59 0.45 -0.55 8.29 9.00 3ixhA1 TYR 325 HA 0.11 0.22 0.88 -0.75 4.56 5.01 3ixhA1 TYR 325 HB2 0.09 0.00 -0.15 -0.04 3.06 2.96 3ixhA1 TYR 325 HB3 0.14 -0.04 0.04 -0.04 2.98 3.08 3ixhA1 TYR 325 HD2 0.15 0.01 -0.05 -0.04 7.15 7.22 3ixhA1 TYR 325 HE2 0.28 -0.04 -0.17 -0.04 6.85 6.88 3ixhA1 VAL 326 H -0.41 0.55 0.37 -0.55 8.24 8.20 3ixhA1 VAL 326 HA -0.03 0.24 0.95 -0.75 4.13 4.53 3ixhA1 VAL 326 HB 0.25 -0.02 0.12 -0.04 2.12 2.43 3ixhA1 VAL 326 HG13 0.41 0.02 -0.09 -0.04 0.97 1.27 3ixhA1 VAL 326 HG23 0.22 -0.03 -0.13 -0.04 0.95 0.96 3ixhA1 ALA 327 H -0.14 0.62 0.39 -0.55 8.40 8.73 3ixhA1 ALA 327 HA -0.47 0.35 0.81 -0.75 4.34 4.28 3ixhA1 ALA 327 HB3 -0.79 -0.02 -0.00 -0.04 1.41 0.56 3ixhA1 PHE 328 H -1.09 0.71 0.44 -0.55 8.34 7.86 3ixhA1 PHE 328 HA -0.48 0.08 0.77 -0.75 4.62 4.25 3ixhA1 PHE 328 HB2 -0.35 0.08 0.08 -0.04 3.15 2.92 3ixhA1 PHE 328 HB3 -0.33 -0.04 -0.01 -0.04 3.06 2.64 3ixhA1 PHE 328 HD2 -0.42 -0.05 -0.29 -0.04 7.28 6.48 3ixhA1 PHE 328 HE2 -1.33 0.04 -0.18 -0.04 7.38 5.87 3ixhA1 PHE 328 HZ -1.53 0.02 -0.13 -0.04 7.32 5.64 3ixhA1 ILE 329 H -0.20 0.69 0.31 -0.55 8.25 8.51 3ixhA1 ILE 329 HA -0.34 0.48 1.17 -0.75 4.18 4.74 3ixhA1 ILE 329 HB -0.44 -0.06 0.22 -0.04 1.89 1.57 3ixhA1 ILE 329 HG12 -0.68 0.08 -0.02 -0.04 1.49 0.83 3ixhA1 ILE 329 HG13 -0.60 -0.11 -0.41 -0.04 1.21 0.05 3ixhA1 ILE 329 HG23 -0.63 -0.04 0.00 -0.04 0.93 0.23 3ixhA1 ILE 329 HD13 -1.02 -0.01 -0.09 -0.04 0.88 -0.28 3ixhA1 PRO 330 HA -0.08 0.01 0.37 -0.51 4.44 4.23 3ixhA1 PRO 330 HB2 -0.07 -0.03 0.22 -0.04 2.28 2.36 3ixhA1 PRO 330 HB3 -0.07 0.18 0.20 -0.04 2.02 2.28 3ixhA1 PRO 330 HG2 -0.08 0.07 0.05 -0.04 2.03 2.04 3ixhA1 PRO 330 HG3 0.07 0.08 0.07 -0.04 2.03 2.20 3ixhA1 PRO 330 HD2 -0.15 0.23 0.35 -0.04 3.68 4.07 3ixhA1 PRO 330 HD3 -0.19 0.12 0.05 -0.04 3.65 3.59 3ixhA1 GLU 331 H -0.09 0.37 -0.06 -0.55 8.60 8.26 3ixhA1 GLU 331 HA -0.04 0.08 0.38 -0.75 4.29 3.95 3ixhA1 GLU 331 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 3ixhA1 GLU 331 HB3 0.01 -0.03 -0.22 -0.04 1.99 1.71 3ixhA1 GLU 331 HG2 0.08 0.04 0.02 -0.04 2.34 2.44 3ixhA1 GLU 331 HG3 0.03 0.01 -0.16 -0.04 2.34 2.18 3ixhA1 LYS 332 H -0.14 0.44 -0.20 -0.55 8.42 7.97 3ixhA1 LYS 332 HA -0.07 0.19 0.88 -0.75 4.32 4.58 3ixhA1 LYS 332 HB2 -0.18 0.03 0.06 -0.04 1.87 1.74 3ixhA1 LYS 332 HB3 -0.08 -0.03 0.13 -0.04 1.79 1.77 3ixhA1 LYS 332 HG2 -0.12 -0.04 -0.10 -0.04 1.46 1.16 3ixhA1 LYS 332 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 3ixhA1 LYS 332 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3ixhA1 LYS 332 HD3 0.03 0.13 -0.25 -0.04 1.68 1.56 3ixhA1 LYS 332 HE2 0.36 -0.01 -0.08 -0.04 2.99 3.22 3ixhA1 LYS 332 HE3 0.25 -0.02 -0.02 -0.04 2.99 3.15 3ixhA1 GLU 333 H -0.11 0.44 -0.14 -0.55 8.60 8.24 3ixhA1 GLU 333 HA -0.13 0.09 0.28 -0.75 4.29 3.78 3ixhA1 GLU 333 HB2 -0.16 -0.03 0.29 -0.04 2.09 2.15 3ixhA1 GLU 333 HB3 -0.12 -0.08 0.13 -0.04 1.99 1.87 3ixhA1 GLU 333 HG2 -0.10 0.07 -0.05 -0.04 2.34 2.22 3ixhA1 GLU 333 HG3 -0.10 0.00 -0.45 -0.04 2.34 1.74 3ixhA1 LEU 334 H -0.14 0.27 -0.05 -0.55 8.37 7.90 3ixhA1 LEU 334 HA -0.06 0.38 0.97 -0.75 4.35 4.88 3ixhA1 LEU 334 HB2 -0.09 0.14 -0.23 -0.04 1.64 1.41 3ixhA1 LEU 334 HB3 -0.16 -0.09 -0.02 -0.04 1.64 1.33 3ixhA1 LEU 334 HG -0.09 -0.06 -0.19 -0.04 1.64 1.25 3ixhA1 LEU 334 HD13 0.09 0.05 0.04 -0.04 0.93 1.07 3ixhA1 LEU 334 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.75 3ixhA1 GLY 335 H -0.03 0.58 0.42 -0.55 8.43 8.85 3ixhA1 GLY 335 HA2 -0.13 0.09 0.61 -0.51 4.01 4.07 3ixhA1 GLY 335 HA3 -0.06 0.04 0.53 -0.51 4.01 4.01 3ixhA1 ILE 336 H -0.06 0.76 0.48 -0.55 8.25 8.88 3ixhA1 ILE 336 HA 0.06 0.31 1.08 -0.75 4.18 4.87 3ixhA1 ILE 336 HB 0.05 0.00 -0.05 -0.04 1.89 1.85 3ixhA1 ILE 336 HG12 0.14 -0.06 -0.23 -0.04 1.49 1.29 3ixhA1 ILE 336 HG13 0.11 0.18 0.17 -0.04 1.21 1.63 3ixhA1 ILE 336 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 3ixhA1 ILE 336 HD13 0.11 -0.03 -0.08 -0.04 0.88 0.84 3ixhA1 VAL 337 H 0.11 0.55 0.42 -0.55 8.24 8.77 3ixhA1 VAL 337 HA 0.11 0.27 0.93 -0.75 4.13 4.69 3ixhA1 VAL 337 HB 0.15 -0.12 0.11 -0.04 2.12 2.21 3ixhA1 VAL 337 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.95 3ixhA1 VAL 337 HG23 0.14 -0.01 -0.24 -0.04 0.95 0.81 3ixhA1 MET 338 H 0.16 0.72 0.35 -0.55 8.47 9.14 3ixhA1 MET 338 HA 0.14 0.25 1.07 -0.75 4.52 5.23 3ixhA1 MET 338 HB2 0.28 -0.06 0.14 -0.04 2.15 2.48 3ixhA1 MET 338 HB3 0.21 0.02 -0.01 -0.04 2.03 2.21 3ixhA1 MET 338 HG2 0.15 0.03 -0.07 -0.04 2.63 2.69 3ixhA1 MET 338 HG3 0.18 -0.00 -0.46 -0.04 2.56 2.24 3ixhA1 MET 338 HE3 0.21 0.02 -0.03 -0.04 2.10 2.26 3ixhA1 LEU 339 H -0.02 0.71 0.35 -0.55 8.37 8.88 3ixhA1 LEU 339 HA -0.01 0.18 1.08 -0.75 4.35 4.85 3ixhA1 LEU 339 HB2 -0.84 -0.07 0.11 -0.04 1.64 0.81 3ixhA1 LEU 339 HB3 -0.81 0.02 -0.05 -0.04 1.64 0.76 3ixhA1 LEU 339 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 3ixhA1 LEU 339 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 3ixhA1 LEU 339 HD23 0.07 0.04 -0.17 -0.04 0.89 0.78 3ixhA1 ALA 340 H 0.19 0.50 0.37 -0.55 8.40 8.92 3ixhA1 ALA 340 HA 0.26 0.29 1.13 -0.75 4.34 5.27 3ixhA1 ALA 340 HB3 0.25 0.02 0.09 -0.04 1.41 1.73 3ixhA1 ASN 341 H 0.38 0.48 0.29 -0.55 8.53 9.13 3ixhA1 ASN 341 HA -0.20 0.08 1.11 -0.75 4.76 4.99 3ixhA1 ASN 341 HB2 -0.44 0.11 0.45 -0.04 2.88 2.95 3ixhA1 ASN 341 HB3 0.16 -0.08 0.11 -0.04 2.79 2.94 3ixhA1 ASN 341 HD21 0.34 0.11 0.12 -0.04 7.03 7.57 3ixhA1 ASN 341 HD22 0.23 0.42 0.27 -0.04 7.74 8.61 3ixhA1 LYS 342 H 0.20 0.20 -0.33 -0.55 8.42 7.94 3ixhA1 LYS 342 HA 0.08 0.21 0.37 -0.75 4.32 4.23 3ixhA1 LYS 342 HB2 0.10 -0.00 0.07 -0.04 1.87 2.00 3ixhA1 LYS 342 HB3 0.14 -0.07 -0.05 -0.04 1.79 1.77 3ixhA1 LYS 342 HG2 0.12 0.04 -0.09 -0.04 1.46 1.49 3ixhA1 LYS 342 HG3 0.10 0.04 0.16 -0.04 1.46 1.72 3ixhA1 LYS 342 HD2 0.04 0.18 -0.06 -0.04 1.69 1.80 3ixhA1 LYS 342 HD3 0.07 -0.07 -0.21 -0.04 1.68 1.43 3ixhA1 LYS 342 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 3ixhA1 LYS 342 HE3 0.06 -0.13 0.04 -0.04 2.99 2.92 3ixhA1 ASN 343 H 0.11 0.23 -0.15 -0.55 8.53 8.17 3ixhA1 ASN 343 HA 0.14 0.08 0.50 -0.75 4.76 4.72 3ixhA1 ASN 343 HB2 0.12 0.15 0.03 -0.04 2.88 3.14 3ixhA1 ASN 343 HB3 0.09 -0.02 0.17 -0.04 2.79 3.00 3ixhA1 ASN 343 HD21 0.04 -0.10 -0.06 -0.04 7.03 6.87 3ixhA1 ASN 343 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 3ixhA1 TYR 344 H 0.06 0.22 0.08 -0.55 8.29 8.09 3ixhA1 TYR 344 HA 0.03 0.20 0.79 -0.75 4.56 4.83 3ixhA1 TYR 344 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 3ixhA1 TYR 344 HB3 0.03 0.06 -0.17 -0.04 2.98 2.87 3ixhA1 TYR 344 HD2 0.04 0.11 -0.09 -0.04 7.15 7.16 3ixhA1 TYR 344 HE2 0.04 0.00 -0.14 -0.04 6.85 6.71 3ixhA1 PRO 345 HA -0.05 -0.04 0.41 -0.51 4.44 4.25 3ixhA1 PRO 345 HB2 0.05 -0.10 0.10 -0.04 2.28 2.28 3ixhA1 PRO 345 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 3ixhA1 PRO 345 HG2 0.09 0.07 0.10 -0.04 2.03 2.25 3ixhA1 PRO 345 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3ixhA1 PRO 345 HD2 0.17 0.18 0.24 -0.04 3.68 4.23 3ixhA1 PRO 345 HD3 0.07 0.17 0.11 -0.04 3.65 3.96 3ixhA1 ASN 346 H -0.10 0.12 0.14 -0.55 8.53 8.15 3ixhA1 ASN 346 HA -0.20 0.10 0.43 -0.75 4.76 4.33 3ixhA1 ASN 346 HB2 -0.07 -0.07 -0.01 -0.04 2.88 2.68 3ixhA1 ASN 346 HB3 -0.09 0.03 -0.05 -0.04 2.79 2.63 3ixhA1 ASN 346 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.88 3ixhA1 ASN 346 HD22 -0.07 0.16 -0.12 -0.04 7.74 7.66 3ixhA1 PRO 347 HA -0.04 0.10 0.39 -0.51 4.44 4.37 3ixhA1 PRO 347 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 3ixhA1 PRO 347 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 3ixhA1 PRO 347 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 3ixhA1 PRO 347 HG3 -0.03 0.11 0.13 -0.04 2.03 2.19 3ixhA1 PRO 347 HD2 -0.03 0.04 -0.17 -0.04 3.68 3.48 3ixhA1 PRO 347 HD3 -0.05 0.00 0.08 -0.04 3.65 3.65 3ixhA1 ALA 348 H 0.01 0.16 -0.21 -0.55 8.40 7.82 3ixhA1 ALA 348 HA 0.06 0.00 0.41 -0.75 4.34 4.05 3ixhA1 ALA 348 HB3 0.16 0.08 0.02 -0.04 1.41 1.63 3ixhA1 ARG 349 H -0.06 0.35 -0.27 -0.55 8.46 7.94 3ixhA1 ARG 349 HA 0.13 0.02 0.27 -0.75 4.34 4.01 3ixhA1 ARG 349 HB2 -0.41 0.03 0.08 -0.04 1.90 1.56 3ixhA1 ARG 349 HB3 -0.10 -0.03 -0.03 -0.04 1.80 1.61 3ixhA1 ARG 349 HG2 -0.61 -0.03 -0.15 -0.04 1.67 0.84 3ixhA1 ARG 349 HG3 -0.32 0.05 -0.05 -0.04 1.67 1.31 3ixhA1 ARG 349 HD2 -0.18 -0.03 -0.02 -0.04 3.22 2.95 3ixhA1 ARG 349 HD3 -0.22 0.00 -0.20 -0.04 3.22 2.76 3ixhA1 VAL 350 H -0.18 0.52 -0.07 -0.55 8.24 7.96 3ixhA1 VAL 350 HA 0.03 0.01 0.32 -0.75 4.13 3.74 3ixhA1 VAL 350 HB -0.03 0.08 0.05 -0.04 2.12 2.19 3ixhA1 VAL 350 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 3ixhA1 VAL 350 HG23 -0.13 0.03 -0.10 -0.04 0.95 0.71 3ixhA1 ASP 351 H 0.04 0.76 -0.07 -0.55 8.40 8.57 3ixhA1 ASP 351 HA 0.12 -0.05 0.41 -0.75 4.63 4.36 3ixhA1 ASP 351 HB2 0.05 0.15 0.18 -0.04 2.71 3.05 3ixhA1 ASP 351 HB3 0.09 0.05 -0.02 -0.04 2.70 2.77 3ixhA1 ALA 352 H 0.12 0.55 -0.23 -0.55 8.40 8.30 3ixhA1 ALA 352 HA 0.11 0.01 0.30 -0.75 4.34 4.01 3ixhA1 ALA 352 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 3ixhA1 ALA 353 H 0.25 0.59 -0.02 -0.55 8.40 8.68 3ixhA1 ALA 353 HA 0.25 0.00 0.37 -0.75 4.34 4.21 3ixhA1 ALA 353 HB3 0.60 0.01 -0.01 -0.04 1.41 1.96 3ixhA1 TRP 354 H 0.48 0.69 -0.29 -0.55 7.97 8.30 3ixhA1 TRP 354 HA 0.30 -0.04 0.31 -0.75 4.62 4.43 3ixhA1 TRP 354 HB2 -0.06 -0.06 0.07 -0.04 3.23 3.13 3ixhA1 TRP 354 HB3 0.05 0.18 0.20 -0.04 3.23 3.62 3ixhA1 TRP 354 HD1 0.03 0.05 -0.08 -0.04 7.22 7.18 3ixhA1 TRP 354 HE1 0.02 -0.00 -0.06 -0.04 10.20 10.12 3ixhA1 TRP 354 HE3 -0.32 0.01 -0.05 -0.04 7.59 7.19 3ixhA1 TRP 354 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 3ixhA1 TRP 354 HZ3 0.32 -0.06 -0.04 -0.04 7.13 7.31 3ixhA1 TRP 354 HH2 -0.11 0.06 0.04 -0.04 7.19 7.14 3ixhA1 GLN 355 H 0.28 0.65 -0.02 -0.55 8.47 8.83 3ixhA1 GLN 355 HA -0.07 -0.04 0.32 -0.75 4.36 3.81 3ixhA1 GLN 355 HB2 0.08 0.15 0.15 -0.04 2.15 2.49 3ixhA1 GLN 355 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 3ixhA1 GLN 355 HG2 0.26 0.07 0.08 -0.04 2.40 2.77 3ixhA1 GLN 355 HG3 0.11 -0.03 -0.02 -0.04 2.39 2.41 3ixhA1 GLN 355 HE21 0.14 -0.03 -0.01 -0.04 6.97 7.03 3ixhA1 GLN 355 HE22 0.25 -0.02 0.01 -0.04 7.69 7.90 3ixhA1 ILE 356 H 0.04 0.44 -0.38 -0.55 8.25 7.80 3ixhA1 ILE 356 HA -0.04 0.00 0.21 -0.75 4.18 3.60 3ixhA1 ILE 356 HB 0.05 0.11 0.11 -0.04 1.89 2.12 3ixhA1 ILE 356 HG12 -0.04 -0.05 -0.23 -0.04 1.49 1.13 3ixhA1 ILE 356 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.12 3ixhA1 ILE 356 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3ixhA1 ILE 356 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 3ixhA1 LEU 357 H 0.03 0.58 0.05 -0.55 8.37 8.48 3ixhA1 LEU 357 HA -0.02 0.02 0.33 -0.75 4.35 3.93 3ixhA1 LEU 357 HB2 0.15 0.06 0.03 -0.04 1.64 1.83 3ixhA1 LEU 357 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 3ixhA1 LEU 357 HG 0.09 0.12 -0.01 -0.04 1.64 1.80 3ixhA1 LEU 357 HD13 -0.26 -0.00 -0.17 -0.04 0.93 0.45 3ixhA1 LEU 357 HD23 -0.01 -0.03 -0.20 -0.04 0.89 0.61 3ixhA1 ASN 358 H -0.39 0.60 -0.14 -0.55 8.53 8.06 3ixhA1 ASN 358 HA -0.14 -0.02 0.45 -0.75 4.76 4.30 3ixhA1 ASN 358 HB2 -1.80 -0.03 0.07 -0.04 2.88 1.08 3ixhA1 ASN 358 HB3 -0.65 0.13 0.06 -0.04 2.79 2.29 3ixhA1 ASN 358 HD21 0.12 -0.05 -0.05 -0.04 7.03 7.01 3ixhA1 ASN 358 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.56 3ixhA1 ALA 359 H -0.14 0.41 -0.19 -0.55 8.40 7.93 3ixhA1 ALA 359 HA -0.03 0.03 0.39 -0.75 4.34 3.98 3ixhA1 ALA 359 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 3ixhA1 LEU 360 H -0.02 0.23 -0.36 -0.55 8.37 7.68 3ixhA1 LEU 360 HA 0.05 0.04 0.59 -0.75 4.35 4.28 3ixhA1 LEU 360 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 3ixhA1 LEU 360 HB3 0.22 -0.08 -0.01 -0.04 1.64 1.73 3ixhA1 LEU 360 HG -0.01 0.31 -0.01 -0.04 1.64 1.88 3ixhA1 LEU 360 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.79 3ixhA1 LEU 360 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.51 3ixhA1 GLN 361 H 0.03 0.43 -0.11 -0.55 8.47 8.28 3ixhA1 GLN 361 HA 0.04 0.05 0.15 -0.75 4.36 3.84 3ixhA1 GLN 361 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 3ixhA1 GLN 361 HB3 0.09 0.20 0.15 -0.04 2.02 2.42 3ixhA1 GLN 361 HG2 0.18 -0.01 0.04 -0.04 2.40 2.57 3ixhA1 GLN 361 HG3 0.31 -0.06 0.00 -0.04 2.39 2.60 3ixhA1 GLN 361 HE21 0.24 -0.04 0.01 -0.04 6.97 7.14 3ixhA1 GLN 361 HE22 0.46 -0.02 -0.01 -0.04 7.69 8.07