============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 6 1.000 7.981 43.751 27.589 -99.200 -91.000 TRP 12 1.040 4.291 39.203 32.325 -99.200 -91.000 TRP6 12 1.020 6.185 39.470 30.912 -99.200 -91.000 TRP 31 1.040 28.344 31.623 38.439 -99.200 -91.000 TRP6 31 1.020 27.067 29.641 38.774 -99.200 -91.000 PHE 33 1.000 22.854 36.453 43.666 -99.200 -91.000 HIS 46 0.900 4.983 27.995 32.645 -99.200 -91.000 HIS 50 0.900 -3.065 31.607 39.056 -99.200 -91.000 TYR 76 0.840 31.925 27.664 32.359 -99.200 -91.000 TRP 81 1.040 19.440 30.331 32.422 -99.200 -91.000 TRP6 81 1.020 17.185 31.076 32.432 -99.200 -91.000 PHE 83 1.000 21.806 22.436 39.897 -99.200 -91.000 TRP 84 1.040 14.795 26.231 36.516 -99.200 -91.000 TRP6 84 1.020 13.913 27.230 34.558 -99.200 -91.000 TYR 95 0.840 23.783 37.652 55.422 -99.200 -91.000 HIS 98 0.900 15.961 33.576 59.445 -99.200 -91.000 TYR 104 0.840 24.163 34.990 48.020 -99.200 -91.000 HIS 111 0.900 28.358 44.392 45.258 -99.200 -91.000 HIS 112 0.900 33.042 48.263 41.916 -99.200 -91.000 TYR 137 0.840 10.326 26.886 52.216 -99.200 -91.000 TYR 141 0.840 17.605 20.828 48.244 -99.200 -91.000 HIS 146 0.900 9.501 26.207 42.652 -99.200 -91.000 TYR 147 0.840 13.191 19.340 39.053 -99.200 -91.000 TYR 149 0.840 9.233 21.898 28.057 -99.200 -91.000 TYR 152 0.840 14.976 29.092 25.218 -99.200 -91.000 TYR 166 0.840 5.571 41.591 23.310 -99.200 -91.000 PHE 175 1.000 27.785 44.356 31.387 -99.200 -91.000 TYR 178 0.840 35.859 47.148 28.353 -99.200 -91.000 PHE 181 1.000 28.067 48.582 34.203 -99.200 -91.000 TYR 184 0.840 24.033 53.325 34.689 -99.200 -91.000 TYR 189 0.840 28.910 51.263 30.146 -99.200 -91.000 HIS 191 0.900 34.525 50.349 27.022 -99.200 -91.000 HIS 200 0.900 28.344 41.605 36.818 -99.200 -91.000 TRP 207 1.040 12.494 46.858 23.624 -99.200 -91.000 TRP6 207 1.020 11.524 44.743 24.059 -99.200 -91.000 TYR 215 0.840 16.510 52.237 27.532 -99.200 -91.000 TRP 216 1.040 19.997 45.210 24.991 -99.200 -91.000 TRP6 216 1.020 18.134 44.050 24.107 -99.200 -91.000 TRP 222 1.040 27.664 44.277 41.325 -99.200 -91.000 TRP6 222 1.020 28.929 45.591 39.821 -99.200 -91.000 TRP 226 1.040 26.779 49.772 40.728 -99.200 -91.000 TRP6 226 1.020 25.489 49.313 38.794 -99.200 -91.000 PHE 231 1.000 15.903 47.444 38.259 -99.200 -91.000 PHE 232 1.000 23.635 47.344 33.586 -99.200 -91.000 HIS 240 0.900 28.655 49.536 24.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gmyA1 LYS 0 HA -0.04 -0.11 0.19 -0.75 4.32 3.60 1gmyA1 LEU 1 H -0.08 0.06 0.06 -0.55 8.37 7.86 1gmyA1 LEU 1 HA -0.39 0.25 0.85 -0.75 4.35 4.31 1gmyA1 LEU 1 HB2 -0.12 -0.09 -0.01 -0.04 1.64 1.38 1gmyA1 LEU 1 HB3 -0.08 0.09 -0.05 -0.04 1.64 1.55 1gmyA1 LEU 1 HG -0.12 0.01 -0.21 -0.04 1.64 1.29 1gmyA1 LEU 1 HD13 -0.20 -0.03 -0.05 -0.04 0.93 0.61 1gmyA1 LEU 1 HD23 -0.17 0.02 -0.15 -0.04 0.89 0.54 1gmyA1 PRO 2 HA 0.01 0.03 0.51 -0.51 4.44 4.48 1gmyA1 PRO 2 HB2 0.00 0.09 0.11 -0.04 2.28 2.45 1gmyA1 PRO 2 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1gmyA1 PRO 2 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.92 1gmyA1 PRO 2 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1gmyA1 PRO 2 HD2 -0.53 0.07 0.17 -0.04 3.68 3.34 1gmyA1 PRO 2 HD3 -0.66 0.20 0.15 -0.04 3.65 3.30 1gmyA1 ALA 3 H 0.05 0.10 0.16 -0.55 8.40 8.17 1gmyA1 ALA 3 HA 0.16 0.09 0.38 -0.75 4.34 4.21 1gmyA1 ALA 3 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1gmyA1 SER 4 H -0.03 0.16 -0.12 -0.55 8.46 7.93 1gmyA1 SER 4 HA -0.41 0.21 0.58 -0.75 4.49 4.12 1gmyA1 SER 4 HB2 -0.19 0.07 0.21 -0.04 3.95 4.00 1gmyA1 SER 4 HB3 -0.09 -0.07 -0.07 -0.04 3.93 3.66 1gmyA1 PHE 5 H -0.82 0.72 0.34 -0.55 8.34 8.02 1gmyA1 PHE 5 HA -0.49 0.11 0.65 -0.75 4.62 4.14 1gmyA1 PHE 5 HB2 -1.36 0.14 -0.28 -0.04 3.15 1.61 1gmyA1 PHE 5 HB3 -2.58 -0.12 -0.02 -0.04 3.06 0.30 1gmyA1 PHE 5 HD2 -0.20 -0.04 -0.09 -0.04 7.28 6.91 1gmyA1 PHE 5 HE2 0.04 0.06 -0.12 -0.04 7.38 7.32 1gmyA1 PHE 5 HZ -0.72 0.13 -0.03 -0.04 7.32 6.67 1gmyA1 ASP 6 H -0.98 0.29 0.10 -0.55 8.40 7.26 1gmyA1 ASP 6 HA -0.30 0.20 0.91 -0.75 4.63 4.68 1gmyA1 ASP 6 HB2 -0.24 0.05 -0.11 -0.04 2.71 2.37 1gmyA1 ASP 6 HB3 -0.31 -0.04 0.15 -0.04 2.70 2.46 1gmyA1 ALA 7 H -0.14 0.76 0.29 -0.55 8.40 8.76 1gmyA1 ALA 7 HA -0.21 0.07 0.44 -0.75 4.34 3.89 1gmyA1 ALA 7 HB3 0.43 0.04 0.16 -0.04 1.41 2.00 1gmyA1 ARG 8 H -0.08 0.03 -0.38 -0.55 8.46 7.48 1gmyA1 ARG 8 HA 0.06 0.16 0.25 -0.75 4.34 4.07 1gmyA1 ARG 8 HB2 -0.09 -0.07 -0.07 -0.04 1.90 1.63 1gmyA1 ARG 8 HB3 -0.03 0.04 -0.08 -0.04 1.80 1.70 1gmyA1 ARG 8 HG2 0.07 0.04 -0.38 -0.04 1.67 1.36 1gmyA1 ARG 8 HG3 0.02 -0.07 -0.09 -0.04 1.67 1.49 1gmyA1 ARG 8 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.04 1gmyA1 ARG 8 HD3 -0.06 0.13 -0.05 -0.04 3.22 3.21 1gmyA1 GLU 9 H -0.23 0.21 -0.28 -0.55 8.60 7.76 1gmyA1 GLU 9 HA -0.11 0.15 0.63 -0.75 4.29 4.20 1gmyA1 GLU 9 HB2 -0.27 0.03 0.07 -0.04 2.09 1.88 1gmyA1 GLU 9 HB3 -0.16 0.01 0.05 -0.04 1.99 1.84 1gmyA1 GLU 9 HG2 -0.17 -0.09 -0.02 -0.04 2.34 2.01 1gmyA1 GLU 9 HG3 -0.14 -0.02 -0.02 -0.04 2.34 2.12 1gmyA1 GLN 10 H -0.41 0.27 -0.08 -0.55 8.47 7.70 1gmyA1 GLN 10 HA -0.41 0.06 0.50 -0.75 4.36 3.75 1gmyA1 GLN 10 HB2 -0.81 -0.10 0.07 -0.04 2.15 1.27 1gmyA1 GLN 10 HB3 -1.16 0.04 0.11 -0.04 2.02 0.97 1gmyA1 GLN 10 HG2 -1.63 0.09 0.01 -0.04 2.40 0.82 1gmyA1 GLN 10 HG3 -1.61 0.03 -0.06 -0.04 2.39 0.71 1gmyA1 GLN 10 HE21 -0.16 -0.06 0.04 -0.04 6.97 6.75 1gmyA1 GLN 10 HE22 -0.43 0.09 0.04 -0.04 7.69 7.35 1gmyA1 TRP 11 H 0.04 0.40 -0.30 -0.55 7.97 7.56 1gmyA1 TRP 11 HA -0.01 0.15 0.77 -0.75 4.62 4.78 1gmyA1 TRP 11 HB2 0.01 0.07 0.19 -0.04 3.23 3.46 1gmyA1 TRP 11 HB3 0.01 -0.08 0.11 -0.04 3.23 3.23 1gmyA1 TRP 11 HD1 0.02 -0.02 0.02 -0.04 7.22 7.20 1gmyA1 TRP 11 HE1 0.03 0.03 0.00 -0.04 10.20 10.22 1gmyA1 TRP 11 HE3 0.05 0.06 0.13 -0.04 7.59 7.79 1gmyA1 TRP 11 HZ2 0.03 0.14 -0.05 -0.04 7.44 7.52 1gmyA1 TRP 11 HZ3 0.35 -0.10 0.03 -0.04 7.13 7.36 1gmyA1 TRP 11 HH2 0.20 0.26 -0.05 -0.04 7.19 7.56 1gmyA1 PRO 12 HA 0.04 0.19 0.45 -0.51 4.44 4.62 1gmyA1 PRO 12 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 1gmyA1 PRO 12 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1gmyA1 PRO 12 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.96 1gmyA1 PRO 12 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 1gmyA1 PRO 12 HD2 0.02 0.18 -0.07 -0.04 3.68 3.76 1gmyA1 PRO 12 HD3 -0.06 0.37 -0.52 -0.04 3.65 3.40 1gmyA1 GLN 13 H 0.10 0.12 -0.41 -0.55 8.47 7.73 1gmyA1 GLN 13 HA 0.03 0.14 0.64 -0.75 4.36 4.41 1gmyA1 GLN 13 HB2 0.05 0.02 -0.05 -0.04 2.15 2.13 1gmyA1 GLN 13 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1gmyA1 GLN 13 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.27 1gmyA1 GLN 13 HG3 0.00 0.03 -0.02 -0.04 2.39 2.37 1gmyA1 GLN 13 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.83 1gmyA1 GLN 13 HE22 0.01 -0.02 -0.15 -0.04 7.69 7.49 1gmyA1 CYS 14 H 0.10 0.46 -0.49 -0.55 8.50 8.03 1gmyA1 CYS 14 HA 0.02 0.19 0.87 -0.75 4.58 4.91 1gmyA1 CYS 14 HB2 0.12 0.22 0.22 -0.04 2.97 3.48 1gmyA1 CYS 14 HB3 0.01 -0.12 0.12 -0.04 2.97 2.94 1gmyA1 PRO 15 HA 0.04 0.10 0.38 -0.51 4.44 4.46 1gmyA1 PRO 15 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 1gmyA1 PRO 15 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 1gmyA1 PRO 15 HG2 0.01 -0.08 -0.01 -0.04 2.03 1.91 1gmyA1 PRO 15 HG3 0.01 0.08 0.01 -0.04 2.03 2.10 1gmyA1 PRO 15 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 1gmyA1 PRO 15 HD3 0.02 0.24 -0.11 -0.04 3.65 3.76 1gmyA1 THR 16 H 0.00 0.18 -0.28 -0.55 8.28 7.64 1gmyA1 THR 16 HA 0.01 0.01 0.32 -0.75 4.39 3.98 1gmyA1 THR 16 HB -0.05 0.02 0.02 -0.04 4.32 4.27 1gmyA1 THR 16 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 1gmyA1 ILE 17 H 0.04 0.38 -0.36 -0.55 8.25 7.76 1gmyA1 ILE 17 HA 0.07 0.04 0.31 -0.75 4.18 3.85 1gmyA1 ILE 17 HB 0.11 0.16 0.02 -0.04 1.89 2.13 1gmyA1 ILE 17 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 1gmyA1 ILE 17 HG13 0.05 -0.03 0.09 -0.04 1.21 1.27 1gmyA1 ILE 17 HG23 0.15 -0.03 -0.21 -0.04 0.93 0.80 1gmyA1 ILE 17 HD13 0.20 0.05 0.05 -0.04 0.88 1.14 1gmyA1 LYS 18 H 0.09 0.32 -0.36 -0.55 8.42 7.91 1gmyA1 LYS 18 HA 0.24 0.08 0.56 -0.75 4.32 4.45 1gmyA1 LYS 18 HB2 0.09 0.08 0.03 -0.04 1.87 2.03 1gmyA1 LYS 18 HB3 0.11 -0.06 0.09 -0.04 1.79 1.89 1gmyA1 LYS 18 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 1gmyA1 LYS 18 HG3 0.06 0.08 0.00 -0.04 1.46 1.57 1gmyA1 LYS 18 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1gmyA1 LYS 18 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1gmyA1 LYS 18 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 1gmyA1 LYS 18 HE3 0.02 0.08 -0.00 -0.04 2.99 3.04 1gmyA1 GLU 19 H 0.08 0.29 -0.35 -0.55 8.60 8.07 1gmyA1 GLU 19 HA 0.07 0.00 0.55 -0.75 4.29 4.16 1gmyA1 GLU 19 HB2 0.03 0.00 -0.00 -0.04 2.09 2.08 1gmyA1 GLU 19 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 1gmyA1 GLU 19 HG2 -0.00 -0.03 -0.68 -0.04 2.34 1.60 1gmyA1 GLU 19 HG3 0.02 -0.00 -0.09 -0.04 2.34 2.23 1gmyA1 ILE 20 H 0.01 0.18 0.20 -0.55 8.25 8.09 1gmyA1 ILE 20 HA -0.15 0.21 0.88 -0.75 4.18 4.36 1gmyA1 ILE 20 HB -0.02 -0.08 0.09 -0.04 1.89 1.84 1gmyA1 ILE 20 HG12 -0.25 0.03 -0.12 -0.04 1.49 1.11 1gmyA1 ILE 20 HG13 -0.27 0.23 0.11 -0.04 1.21 1.23 1gmyA1 ILE 20 HG23 -0.05 0.06 -0.23 -0.04 0.93 0.67 1gmyA1 ILE 20 HD13 -1.07 0.05 -0.09 -0.04 0.88 -0.27 1gmyA1 ARG 21 H -0.07 0.21 0.13 -0.55 8.46 8.18 1gmyA1 ARG 21 HA 0.00 0.17 0.77 -0.75 4.34 4.53 1gmyA1 ARG 21 HB2 0.08 -0.01 -0.03 -0.04 1.90 1.90 1gmyA1 ARG 21 HB3 0.15 -0.06 0.06 -0.04 1.80 1.91 1gmyA1 ARG 21 HG2 0.02 0.02 -0.23 -0.04 1.67 1.44 1gmyA1 ARG 21 HG3 0.01 0.11 -0.13 -0.04 1.67 1.61 1gmyA1 ARG 21 HD2 0.12 -0.03 -0.06 -0.04 3.22 3.21 1gmyA1 ARG 21 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.12 1gmyA1 ASP 22 H -0.10 0.24 0.10 -0.55 8.40 8.10 1gmyA1 ASP 22 HA -0.16 0.23 0.78 -0.75 4.63 4.73 1gmyA1 ASP 22 HB2 0.03 0.01 -0.05 -0.04 2.71 2.66 1gmyA1 ASP 22 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 1gmyA1 GLN 23 H -0.43 0.68 0.27 -0.55 8.47 8.44 1gmyA1 GLN 23 HA -1.26 0.02 0.49 -0.75 4.36 2.86 1gmyA1 GLN 23 HB2 -0.30 -0.11 0.09 -0.04 2.15 1.79 1gmyA1 GLN 23 HB3 -0.91 -0.06 0.09 -0.04 2.02 1.09 1gmyA1 GLN 23 HG2 -0.04 0.07 0.15 -0.04 2.40 2.53 1gmyA1 GLN 23 HG3 0.04 0.28 -0.09 -0.04 2.39 2.58 1gmyA1 GLN 23 HE21 0.26 -0.14 0.08 -0.04 6.97 7.12 1gmyA1 GLN 23 HE22 0.13 0.45 0.21 -0.04 7.69 8.44 1gmyA1 GLY 24 H 0.08 -0.08 -0.38 -0.55 8.43 7.49 1gmyA1 GLY 24 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 1gmyA1 GLY 24 HA3 0.05 0.18 0.24 -0.51 4.01 3.97 1gmyA1 SER 25 H -0.08 0.25 0.02 -0.55 8.46 8.10 1gmyA1 SER 25 HA -0.10 0.14 0.53 -0.75 4.49 4.31 1gmyA1 SER 25 HB2 -0.09 0.01 0.17 -0.04 3.95 4.00 1gmyA1 SER 25 HB3 -0.09 0.17 -0.05 -0.04 3.93 3.92 1gmyA1 CYS 26 H 0.03 0.61 -0.26 -0.55 8.50 8.33 1gmyA1 CYS 26 HA 0.04 0.03 0.68 -0.75 4.58 4.57 1gmyA1 CYS 26 HB2 0.03 0.09 -0.19 -0.04 2.97 2.86 1gmyA1 CYS 26 HB3 0.12 0.25 -0.07 -0.04 2.97 3.23 1gmyA1 GLY 27 H 0.08 0.66 0.25 -0.55 8.43 8.87 1gmyA1 GLY 27 HA2 0.12 0.06 0.59 -0.51 4.01 4.28 1gmyA1 GLY 27 HA3 0.12 0.12 0.38 -0.51 4.01 4.12 1gmyA1 SER 28 H 0.09 0.63 -0.39 -0.55 8.46 8.24 1gmyA1 SER 28 HA -0.15 0.23 0.63 -0.75 4.49 4.45 1gmyA1 SER 28 HB2 -0.21 -0.10 0.09 -0.04 3.95 3.69 1gmyA1 SER 28 HB3 0.06 0.05 -0.16 -0.04 3.93 3.83 1gmyA1 CYS 29 H 0.08 0.23 -0.30 -0.55 8.50 7.97 1gmyA1 CYS 29 HA -0.06 0.04 0.40 -0.75 4.58 4.21 1gmyA1 CYS 29 HB2 -0.43 0.40 0.21 -0.04 2.97 3.11 1gmyA1 CYS 29 HB3 0.05 0.05 0.15 -0.04 2.97 3.18 1gmyA1 TRP 30 H 0.18 0.17 -0.34 -0.55 7.97 7.43 1gmyA1 TRP 30 HA -0.03 0.06 0.30 -0.75 4.62 4.20 1gmyA1 TRP 30 HB2 -0.01 -0.01 -0.34 -0.04 3.23 2.82 1gmyA1 TRP 30 HB3 -0.05 0.06 -0.03 -0.04 3.23 3.18 1gmyA1 TRP 30 HD1 -0.03 0.10 0.03 -0.04 7.22 7.27 1gmyA1 TRP 30 HE1 -0.03 0.47 -0.15 -0.04 10.20 10.46 1gmyA1 TRP 30 HE3 -0.02 -0.04 -0.51 -0.04 7.59 6.98 1gmyA1 TRP 30 HZ2 -0.06 0.02 -0.07 -0.04 7.44 7.29 1gmyA1 TRP 30 HZ3 -0.08 0.00 -0.17 -0.04 7.13 6.84 1gmyA1 TRP 30 HH2 -0.14 0.17 -0.19 -0.04 7.19 7.00 1gmyA1 ALA 31 H -1.26 0.29 -0.35 -0.55 8.40 6.54 1gmyA1 ALA 31 HA -0.61 0.11 0.54 -0.75 4.34 3.63 1gmyA1 ALA 31 HB3 -1.42 0.03 0.00 -0.04 1.41 -0.02 1gmyA1 PHE 32 H -0.18 0.46 -0.02 -0.55 8.34 8.04 1gmyA1 PHE 32 HA -0.33 0.02 0.41 -0.75 4.62 3.97 1gmyA1 PHE 32 HB2 -0.27 0.03 0.12 -0.04 3.15 2.99 1gmyA1 PHE 32 HB3 -0.24 0.02 -0.08 -0.04 3.06 2.73 1gmyA1 PHE 32 HD2 -0.31 0.10 -0.08 -0.04 7.28 6.94 1gmyA1 PHE 32 HE2 -0.48 0.00 -0.06 -0.04 7.38 6.80 1gmyA1 PHE 32 HZ -1.95 0.03 -0.04 -0.04 7.32 5.31 1gmyA1 GLY 33 H -0.07 0.69 -0.14 -0.55 8.43 8.36 1gmyA1 GLY 33 HA2 -0.04 0.01 0.14 -0.51 4.01 3.61 1gmyA1 GLY 33 HA3 -0.01 0.11 0.09 -0.51 4.01 3.68 1gmyA1 ALA 34 H -0.13 0.20 -0.54 -0.55 8.40 7.38 1gmyA1 ALA 34 HA -0.12 0.08 0.44 -0.75 4.34 3.99 1gmyA1 ALA 34 HB3 -0.45 0.03 0.03 -0.04 1.41 0.98 1gmyA1 VAL 35 H -0.44 0.65 0.00 -0.55 8.24 7.90 1gmyA1 VAL 35 HA -0.59 0.04 0.27 -0.75 4.13 3.09 1gmyA1 VAL 35 HB -0.40 0.04 -0.23 -0.04 2.12 1.50 1gmyA1 VAL 35 HG13 -0.44 0.04 -0.17 -0.04 0.97 0.36 1gmyA1 VAL 35 HG23 -0.57 0.02 -0.08 -0.04 0.95 0.27 1gmyA1 GLU 36 H -0.26 0.56 -0.35 -0.55 8.60 8.00 1gmyA1 GLU 36 HA -0.16 0.01 0.45 -0.75 4.29 3.82 1gmyA1 GLU 36 HB2 -0.09 0.08 0.07 -0.04 2.09 2.11 1gmyA1 GLU 36 HB3 -0.06 0.03 -0.04 -0.04 1.99 1.88 1gmyA1 GLU 36 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1gmyA1 GLU 36 HG3 -0.12 -0.05 0.01 -0.04 2.34 2.13 1gmyA1 ALA 37 H -0.12 0.44 -0.18 -0.55 8.40 7.99 1gmyA1 ALA 37 HA -0.01 0.01 0.33 -0.75 4.34 3.92 1gmyA1 ALA 37 HB3 0.25 0.08 -0.08 -0.04 1.41 1.62 1gmyA1 ILE 38 H -0.56 0.61 -0.18 -0.55 8.25 7.57 1gmyA1 ILE 38 HA -0.63 0.07 0.38 -0.75 4.18 3.25 1gmyA1 ILE 38 HB -0.87 0.00 0.06 -0.04 1.89 1.04 1gmyA1 ILE 38 HG12 -2.49 -0.01 -0.08 -0.04 1.49 -1.13 1gmyA1 ILE 38 HG13 -1.95 0.14 -0.01 -0.04 1.21 -0.65 1gmyA1 ILE 38 HG23 -1.26 -0.01 -0.18 -0.04 0.93 -0.56 1gmyA1 ILE 38 HD13 -1.76 -0.04 -0.20 -0.04 0.88 -1.16 1gmyA1 SER 39 H -0.33 0.58 -0.20 -0.55 8.46 7.97 1gmyA1 SER 39 HA -0.21 0.00 0.42 -0.75 4.49 3.94 1gmyA1 SER 39 HB2 -0.15 0.17 0.22 -0.04 3.95 4.15 1gmyA1 SER 39 HB3 -0.13 0.01 0.16 -0.04 3.93 3.93 1gmyA1 ASP 40 H -0.13 0.54 -0.18 -0.55 8.40 8.09 1gmyA1 ASP 40 HA -0.08 -0.10 0.37 -0.75 4.63 4.06 1gmyA1 ASP 40 HB2 -0.06 0.25 0.19 -0.04 2.71 3.05 1gmyA1 ASP 40 HB3 -0.08 -0.05 0.06 -0.04 2.70 2.59 1gmyA1 ARG 41 H -0.12 0.63 -0.08 -0.55 8.46 8.33 1gmyA1 ARG 41 HA -0.15 0.04 0.56 -0.75 4.34 4.03 1gmyA1 ARG 41 HB2 -0.03 -0.00 0.19 -0.04 1.90 2.01 1gmyA1 ARG 41 HB3 0.08 -0.06 0.15 -0.04 1.80 1.93 1gmyA1 ARG 41 HG2 -0.03 0.12 0.20 -0.04 1.67 1.92 1gmyA1 ARG 41 HG3 0.02 0.22 0.15 -0.04 1.67 2.02 1gmyA1 ARG 41 HD2 0.34 -0.17 0.02 -0.04 3.22 3.37 1gmyA1 ARG 41 HD3 0.21 0.06 0.16 -0.04 3.22 3.61 1gmyA1 ILE 42 H -0.08 0.64 -0.10 -0.55 8.25 8.16 1gmyA1 ILE 42 HA 0.09 0.01 0.46 -0.75 4.18 3.99 1gmyA1 ILE 42 HB -0.10 0.11 0.16 -0.04 1.89 2.02 1gmyA1 ILE 42 HG12 0.16 -0.03 -0.02 -0.04 1.49 1.55 1gmyA1 ILE 42 HG13 0.02 0.14 0.02 -0.04 1.21 1.35 1gmyA1 ILE 42 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 1gmyA1 ILE 42 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.57 1gmyA1 CYS 43 H -0.07 0.43 -0.11 -0.55 8.50 8.21 1gmyA1 CYS 43 HA -0.01 0.32 0.57 -0.75 4.58 4.71 1gmyA1 CYS 43 HB2 -0.05 -0.07 0.25 -0.04 2.97 3.06 1gmyA1 CYS 43 HB3 -0.08 0.15 0.25 -0.04 2.97 3.25 1gmyA1 ILE 44 H -0.19 0.67 0.07 -0.55 8.25 8.24 1gmyA1 ILE 44 HA -0.31 -0.04 0.46 -0.75 4.18 3.53 1gmyA1 ILE 44 HB -0.40 0.10 0.20 -0.04 1.89 1.75 1gmyA1 ILE 44 HG12 -1.88 -0.07 0.05 -0.04 1.49 -0.45 1gmyA1 ILE 44 HG13 -0.53 0.09 0.15 -0.04 1.21 0.87 1gmyA1 ILE 44 HG23 -0.61 -0.00 -0.14 -0.04 0.93 0.13 1gmyA1 ILE 44 HD13 -1.13 -0.01 -0.05 -0.04 0.88 -0.35 1gmyA1 HIS 45 H 0.05 0.73 -0.15 -0.55 8.41 8.48 1gmyA1 HIS 45 HA -0.01 0.02 0.39 -0.75 4.63 4.27 1gmyA1 HIS 45 HB2 0.03 0.16 0.23 -0.04 3.26 3.64 1gmyA1 HIS 45 HB3 0.04 0.04 0.16 -0.04 3.20 3.39 1gmyA1 HIS 45 HD2 0.03 -0.01 0.10 -0.04 6.97 7.05 1gmyA1 HIS 45 HE1 0.02 -0.16 -0.01 -0.04 7.75 7.55 1gmyA1 THR 46 H 0.07 0.42 -0.31 -0.55 8.28 7.91 1gmyA1 THR 46 HA 0.01 0.19 0.85 -0.75 4.39 4.68 1gmyA1 THR 46 HB 0.14 -0.08 0.18 -0.04 4.32 4.52 1gmyA1 THR 46 HG23 0.14 0.04 -0.01 -0.04 1.22 1.34 1gmyA1 ASN 47 H 0.02 0.52 -0.34 -0.55 8.53 8.18 1gmyA1 ASN 47 HA 0.05 0.08 0.36 -0.75 4.76 4.49 1gmyA1 ASN 47 HB2 0.18 0.11 -0.01 -0.04 2.88 3.12 1gmyA1 ASN 47 HB3 0.03 -0.06 0.23 -0.04 2.79 2.95 1gmyA1 ASN 47 HD21 0.06 -0.01 0.00 -0.04 7.03 7.04 1gmyA1 ASN 47 HD22 0.13 -0.05 -0.01 -0.04 7.74 7.77 1gmyA1 ALA 48 H -0.01 0.78 -0.07 -0.55 8.40 8.56 1gmyA1 ALA 48 HA -0.02 0.01 0.20 -0.75 4.34 3.77 1gmyA1 ALA 48 HB3 -0.05 0.05 -0.05 -0.04 1.41 1.33 1gmyA1 HIS 49 H -0.00 0.59 -0.53 -0.55 8.41 7.92 1gmyA1 HIS 49 HA 0.02 0.03 0.45 -0.75 4.63 4.38 1gmyA1 HIS 49 HB2 0.02 0.06 0.12 -0.04 3.26 3.42 1gmyA1 HIS 49 HB3 0.02 -0.10 0.06 -0.04 3.20 3.14 1gmyA1 HIS 49 HD2 0.02 -0.07 0.05 -0.04 6.97 6.92 1gmyA1 HIS 49 HE1 0.01 -0.06 0.04 -0.04 7.75 7.69 1gmyA1 VAL 50 H 0.08 0.14 -0.29 -0.55 8.24 7.62 1gmyA1 VAL 50 HA 0.06 0.16 0.83 -0.75 4.13 4.43 1gmyA1 VAL 50 HB 0.07 0.04 0.02 -0.04 2.12 2.21 1gmyA1 VAL 50 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1gmyA1 VAL 50 HG23 0.11 0.00 -0.15 -0.04 0.95 0.87 1gmyA1 SER 51 H 0.02 0.24 -0.04 -0.55 8.46 8.13 1gmyA1 SER 51 HA -0.03 0.14 0.82 -0.75 4.49 4.67 1gmyA1 SER 51 HB2 -0.00 0.14 -0.11 -0.04 3.95 3.93 1gmyA1 SER 51 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 1gmyA1 VAL 52 H -0.09 0.30 0.06 -0.55 8.24 7.96 1gmyA1 VAL 52 HA -0.02 0.19 0.91 -0.75 4.13 4.45 1gmyA1 VAL 52 HB -0.04 -0.05 -0.04 -0.04 2.12 1.95 1gmyA1 VAL 52 HG13 0.02 0.01 -0.24 -0.04 0.97 0.73 1gmyA1 VAL 52 HG23 -0.33 0.01 -0.24 -0.04 0.95 0.35 1gmyA1 GLU 53 H -0.05 0.13 0.05 -0.55 8.60 8.19 1gmyA1 GLU 53 HA -0.10 0.13 0.68 -0.75 4.29 4.25 1gmyA1 GLU 53 HB2 -0.05 -0.13 -0.02 -0.04 2.09 1.84 1gmyA1 GLU 53 HB3 -0.08 0.20 -0.07 -0.04 1.99 2.00 1gmyA1 GLU 53 HG2 -0.05 0.07 -0.03 -0.04 2.34 2.29 1gmyA1 GLU 53 HG3 -0.03 -0.00 -0.09 -0.04 2.34 2.18 1gmyA1 VAL 54 H -0.18 0.21 0.11 -0.55 8.24 7.83 1gmyA1 VAL 54 HA -0.13 0.11 0.50 -0.75 4.13 3.86 1gmyA1 VAL 54 HB -0.31 0.06 0.09 -0.04 2.12 1.92 1gmyA1 VAL 54 HG13 -0.26 0.03 -0.16 -0.04 0.97 0.54 1gmyA1 VAL 54 HG23 -0.26 0.02 -0.13 -0.04 0.95 0.54 1gmyA1 SER 55 H -0.12 0.70 0.18 -0.55 8.46 8.67 1gmyA1 SER 55 HA -0.16 0.20 0.39 -0.75 4.49 4.17 1gmyA1 SER 55 HB2 -0.09 0.14 -0.65 -0.04 3.95 3.30 1gmyA1 SER 55 HB3 -0.08 0.02 -0.02 -0.04 3.93 3.82 1gmyA1 ALA 56 H -0.34 0.28 0.16 -0.55 8.40 7.95 1gmyA1 ALA 56 HA -0.60 0.10 0.42 -0.75 4.34 3.51 1gmyA1 ALA 56 HB3 -1.23 0.01 0.02 -0.04 1.41 0.17 1gmyA1 GLU 57 H -0.04 0.18 -0.15 -0.55 8.60 8.05 1gmyA1 GLU 57 HA 0.08 0.01 0.28 -0.75 4.29 3.91 1gmyA1 GLU 57 HB2 0.13 -0.06 -0.12 -0.04 2.09 2.00 1gmyA1 GLU 57 HB3 0.02 0.15 -0.07 -0.04 1.99 2.04 1gmyA1 GLU 57 HG2 0.01 0.13 -0.11 -0.04 2.34 2.32 1gmyA1 GLU 57 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.13 1gmyA1 ASP 58 H -0.05 0.13 -0.39 -0.55 8.40 7.54 1gmyA1 ASP 58 HA 0.06 0.07 0.24 -0.75 4.63 4.24 1gmyA1 ASP 58 HB2 0.02 0.00 0.04 -0.04 2.71 2.73 1gmyA1 ASP 58 HB3 0.00 0.11 0.04 -0.04 2.70 2.80 1gmyA1 LEU 59 H -0.15 0.33 -0.28 -0.55 8.37 7.72 1gmyA1 LEU 59 HA -0.31 0.09 0.34 -0.75 4.35 3.72 1gmyA1 LEU 59 HB2 -0.20 0.07 0.05 -0.04 1.64 1.51 1gmyA1 LEU 59 HB3 -0.37 0.02 0.12 -0.04 1.64 1.37 1gmyA1 LEU 59 HG -0.34 -0.06 -0.26 -0.04 1.64 0.94 1gmyA1 LEU 59 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1gmyA1 LEU 59 HD23 -0.27 0.00 0.00 -0.04 0.89 0.58 1gmyA1 LEU 60 H -0.25 0.69 -0.05 -0.55 8.37 8.20 1gmyA1 LEU 60 HA -0.10 -0.06 0.30 -0.75 4.35 3.74 1gmyA1 LEU 60 HB2 -0.23 -0.07 0.02 -0.04 1.64 1.32 1gmyA1 LEU 60 HB3 -0.04 0.08 0.07 -0.04 1.64 1.71 1gmyA1 LEU 60 HG 0.06 0.08 -0.34 -0.04 1.64 1.41 1gmyA1 LEU 60 HD13 0.14 -0.05 -0.18 -0.04 0.93 0.80 1gmyA1 LEU 60 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.89 1gmyA1 THR 61 H -0.03 0.62 -0.28 -0.55 8.28 8.04 1gmyA1 THR 61 HA 0.03 0.14 0.55 -0.75 4.39 4.35 1gmyA1 THR 61 HB 0.00 -0.03 -0.63 -0.04 4.32 3.62 1gmyA1 THR 61 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 1gmyA1 CYS 62 H -0.07 0.61 -0.04 -0.55 8.50 8.44 1gmyA1 CYS 62 HA 0.02 0.16 0.93 -0.75 4.58 4.94 1gmyA1 CYS 62 HB2 0.10 0.22 0.06 -0.04 2.97 3.30 1gmyA1 CYS 62 HB3 0.23 -0.02 0.04 -0.04 2.97 3.17 1gmyA1 CYS 63 H -0.27 0.42 -0.09 -0.55 8.50 8.01 1gmyA1 CYS 63 HA -0.48 0.09 0.48 -0.75 4.58 3.92 1gmyA1 CYS 63 HB2 -0.74 0.02 0.09 -0.04 2.97 2.30 1gmyA1 CYS 63 HB3 -0.05 0.04 0.05 -0.04 2.97 2.98 1gmyA1 GLY 64 H -0.01 0.16 -0.25 -0.55 8.43 7.78 1gmyA1 GLY 64 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 1gmyA1 GLY 64 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 1gmyA1 SER 65 H 0.01 0.16 0.16 -0.55 8.46 8.24 1gmyA1 SER 65 HA -0.02 0.40 0.42 -0.75 4.49 4.54 1gmyA1 SER 65 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1gmyA1 SER 65 HB3 0.00 -0.00 0.15 -0.04 3.93 4.05 1gmyA1 MET 66 H 0.02 0.19 -0.36 -0.55 8.47 7.77 1gmyA1 MET 66 HA 0.02 0.03 0.38 -0.75 4.52 4.20 1gmyA1 MET 66 HB2 0.06 -0.00 0.07 -0.04 2.15 2.24 1gmyA1 MET 66 HB3 0.08 0.11 -0.02 -0.04 2.03 2.16 1gmyA1 MET 66 HG2 0.10 0.04 -0.04 -0.04 2.63 2.68 1gmyA1 MET 66 HG3 0.07 -0.04 -0.18 -0.04 2.56 2.36 1gmyA1 MET 66 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 1gmyA1 CYS 67 H -0.05 0.47 -0.38 -0.55 8.50 7.98 1gmyA1 CYS 67 HA -0.05 0.06 0.58 -0.75 4.58 4.42 1gmyA1 CYS 67 HB2 -0.25 0.16 -0.10 -0.04 2.97 2.73 1gmyA1 CYS 67 HB3 -1.12 -0.14 -0.02 -0.04 2.97 1.65 1gmyA1 GLY 68 H -0.08 0.42 -0.45 -0.55 8.43 7.78 1gmyA1 GLY 68 HA2 -0.08 0.05 0.24 -0.51 4.01 3.71 1gmyA1 GLY 68 HA3 -0.65 0.07 1.03 -0.51 4.01 3.95 1gmyA1 ASP 69 H -0.35 0.75 0.18 -0.55 8.40 8.42 1gmyA1 ASP 69 HA -0.06 0.21 0.97 -0.75 4.63 4.99 1gmyA1 ASP 69 HB2 -0.10 0.07 -0.03 -0.04 2.71 2.61 1gmyA1 ASP 69 HB3 -0.03 -0.05 0.14 -0.04 2.70 2.71 1gmyA1 GLY 70 H 0.00 0.17 -0.25 -0.55 8.43 7.81 1gmyA1 GLY 70 HA2 0.44 0.13 0.26 -0.51 4.01 4.33 1gmyA1 GLY 70 HA3 0.15 0.03 0.32 -0.51 4.01 4.00 1gmyA1 CYS 71 H 0.11 0.16 0.11 -0.55 8.50 8.33 1gmyA1 CYS 71 HA 0.17 -0.02 0.19 -0.75 4.58 4.18 1gmyA1 CYS 71 HB2 0.05 0.17 -0.17 -0.04 2.97 2.99 1gmyA1 CYS 71 HB3 0.06 -0.15 0.07 -0.04 2.97 2.91 1gmyA1 ASN 72 H 0.08 0.72 -0.41 -0.55 8.53 8.37 1gmyA1 ASN 72 HA 0.04 0.11 0.89 -0.75 4.76 5.04 1gmyA1 ASN 72 HB2 -0.01 0.17 0.13 -0.04 2.88 3.13 1gmyA1 ASN 72 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.82 1gmyA1 ASN 72 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1gmyA1 ASN 72 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1gmyA1 GLY 73 H 0.16 0.42 -0.35 -0.55 8.43 8.12 1gmyA1 GLY 73 HA2 0.12 0.03 0.37 -0.51 4.01 4.02 1gmyA1 GLY 73 HA3 -0.08 0.20 0.93 -0.51 4.01 4.54 1gmyA1 GLY 74 H -0.31 0.22 0.22 -0.55 8.43 8.01 1gmyA1 GLY 74 HA2 -1.12 0.09 0.72 -0.51 4.01 3.19 1gmyA1 GLY 74 HA3 -2.28 0.06 0.32 -0.51 4.01 1.60 1gmyA1 TYR 75 H -0.73 0.74 0.24 -0.55 8.29 7.99 1gmyA1 TYR 75 HA -0.08 0.23 0.95 -0.75 4.56 4.91 1gmyA1 TYR 75 HB2 -0.12 -0.05 0.16 -0.04 3.06 3.01 1gmyA1 TYR 75 HB3 -0.05 -0.05 0.05 -0.04 2.98 2.89 1gmyA1 TYR 75 HD2 -0.15 0.03 -0.17 -0.04 7.15 6.82 1gmyA1 TYR 75 HE2 -0.11 0.04 -0.11 -0.04 6.85 6.63 1gmyA1 PRO 76 HA 0.39 0.14 0.43 -0.51 4.44 4.89 1gmyA1 PRO 76 HB2 0.14 0.03 0.04 -0.04 2.28 2.45 1gmyA1 PRO 76 HB3 0.24 0.09 0.03 -0.04 2.02 2.34 1gmyA1 PRO 76 HG2 0.12 0.08 0.02 -0.04 2.03 2.20 1gmyA1 PRO 76 HG3 0.22 0.01 0.07 -0.04 2.03 2.29 1gmyA1 PRO 76 HD2 0.13 0.10 0.24 -0.04 3.68 4.10 1gmyA1 PRO 76 HD3 0.11 0.34 0.21 -0.04 3.65 4.28 1gmyA1 ALA 77 H 0.16 0.14 -0.21 -0.55 8.40 7.94 1gmyA1 ALA 77 HA 0.14 0.09 0.27 -0.75 4.34 4.09 1gmyA1 ALA 77 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1gmyA1 GLU 78 H 0.17 0.19 -0.33 -0.55 8.60 8.08 1gmyA1 GLU 78 HA 0.16 0.07 0.46 -0.75 4.29 4.22 1gmyA1 GLU 78 HB2 0.10 0.06 0.10 -0.04 2.09 2.31 1gmyA1 GLU 78 HB3 0.10 -0.03 -0.17 -0.04 1.99 1.85 1gmyA1 GLU 78 HG2 -0.01 -0.15 -0.02 -0.04 2.34 2.12 1gmyA1 GLU 78 HG3 -0.02 0.39 0.08 -0.04 2.34 2.75 1gmyA1 ALA 79 H 0.31 0.36 -0.23 -0.55 8.40 8.30 1gmyA1 ALA 79 HA 0.34 0.03 0.41 -0.75 4.34 4.36 1gmyA1 ALA 79 HB3 0.34 0.03 0.06 -0.04 1.41 1.81 1gmyA1 TRP 80 H 0.58 0.45 -0.15 -0.55 7.97 8.31 1gmyA1 TRP 80 HA 0.28 0.05 0.34 -0.75 4.62 4.53 1gmyA1 TRP 80 HB2 0.09 0.07 0.03 -0.04 3.23 3.39 1gmyA1 TRP 80 HB3 0.19 0.03 -0.05 -0.04 3.23 3.35 1gmyA1 TRP 80 HD1 0.06 0.31 0.01 -0.04 7.22 7.56 1gmyA1 TRP 80 HE1 -0.05 -0.05 -0.05 -0.04 10.20 10.01 1gmyA1 TRP 80 HE3 0.30 0.04 -0.27 -0.04 7.59 7.63 1gmyA1 TRP 80 HZ2 -0.14 0.00 0.05 -0.04 7.44 7.30 1gmyA1 TRP 80 HZ3 -0.10 0.20 -0.05 -0.04 7.13 7.13 1gmyA1 TRP 80 HH2 -0.20 0.15 -0.06 -0.04 7.19 7.04 1gmyA1 ASN 81 H 0.32 0.35 -0.30 -0.55 8.53 8.36 1gmyA1 ASN 81 HA 0.18 0.04 0.40 -0.75 4.76 4.63 1gmyA1 ASN 81 HB2 0.19 0.04 0.14 -0.04 2.88 3.20 1gmyA1 ASN 81 HB3 0.13 -0.01 -0.08 -0.04 2.79 2.79 1gmyA1 ASN 81 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.93 1gmyA1 ASN 81 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.69 1gmyA1 PHE 82 H 0.36 0.56 -0.27 -0.55 8.34 8.44 1gmyA1 PHE 82 HA 0.09 0.01 0.41 -0.75 4.62 4.37 1gmyA1 PHE 82 HB2 0.13 0.03 0.11 -0.04 3.15 3.37 1gmyA1 PHE 82 HB3 0.13 0.14 0.12 -0.04 3.06 3.40 1gmyA1 PHE 82 HD2 0.07 -0.01 -0.14 -0.04 7.28 7.16 1gmyA1 PHE 82 HE2 0.04 0.07 -0.13 -0.04 7.38 7.32 1gmyA1 PHE 82 HZ 0.07 -0.01 -0.19 -0.04 7.32 7.15 1gmyA1 TRP 83 H 0.40 0.42 -0.25 -0.55 7.97 8.00 1gmyA1 TRP 83 HA -0.11 0.02 0.29 -0.75 4.62 4.07 1gmyA1 TRP 83 HB2 -0.15 -0.02 0.01 -0.04 3.23 3.02 1gmyA1 TRP 83 HB3 -0.05 0.19 0.09 -0.04 3.23 3.42 1gmyA1 TRP 83 HD1 -0.15 0.03 0.07 -0.04 7.22 7.14 1gmyA1 TRP 83 HE1 -0.05 0.04 -0.43 -0.04 10.20 9.72 1gmyA1 TRP 83 HE3 0.15 0.06 -0.08 -0.04 7.59 7.68 1gmyA1 TRP 83 HZ2 -0.03 0.02 -0.17 -0.04 7.44 7.22 1gmyA1 TRP 83 HZ3 0.42 -0.04 -0.27 -0.04 7.13 7.20 1gmyA1 TRP 83 HH2 0.08 0.04 -0.56 -0.04 7.19 6.71 1gmyA1 THR 84 H 0.12 0.40 -0.32 -0.55 8.28 7.93 1gmyA1 THR 84 HA -0.37 0.01 0.54 -0.75 4.39 3.81 1gmyA1 THR 84 HB -0.15 0.08 -0.13 -0.04 4.32 4.07 1gmyA1 THR 84 HG23 -0.09 -0.04 -0.35 -0.04 1.22 0.70 1gmyA1 ARG 85 H -0.04 0.42 -0.15 -0.55 8.46 8.13 1gmyA1 ARG 85 HA -0.04 0.10 0.65 -0.75 4.34 4.30 1gmyA1 ARG 85 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 1gmyA1 ARG 85 HB3 -0.06 0.04 0.16 -0.04 1.80 1.91 1gmyA1 ARG 85 HG2 -0.09 0.04 -0.32 -0.04 1.67 1.27 1gmyA1 ARG 85 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 1gmyA1 ARG 85 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1gmyA1 ARG 85 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1gmyA1 LYS 86 H -0.41 0.75 0.18 -0.55 8.42 8.38 1gmyA1 LYS 86 HA -0.08 0.15 0.90 -0.75 4.32 4.53 1gmyA1 LYS 86 HB2 -1.78 0.07 0.01 -0.04 1.87 0.13 1gmyA1 LYS 86 HB3 -0.41 -0.06 0.05 -0.04 1.79 1.33 1gmyA1 LYS 86 HG2 -0.36 -0.09 -0.12 -0.04 1.46 0.85 1gmyA1 LYS 86 HG3 -0.25 -0.02 -0.03 -0.04 1.46 1.12 1gmyA1 LYS 86 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.55 1gmyA1 LYS 86 HD3 -0.07 0.20 -0.25 -0.04 1.68 1.52 1gmyA1 LYS 86 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1gmyA1 LYS 86 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1gmyA1 GLY 87 H -0.38 0.19 -0.01 -0.55 8.43 7.68 1gmyA1 GLY 87 HA2 -0.48 0.23 0.41 -0.51 4.01 3.67 1gmyA1 GLY 87 HA3 -1.32 0.02 0.24 -0.51 4.01 2.44 1gmyA1 LEU 88 H -0.04 0.59 0.29 -0.55 8.37 8.67 1gmyA1 LEU 88 HA 0.01 0.09 0.77 -0.75 4.35 4.47 1gmyA1 LEU 88 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1gmyA1 LEU 88 HB3 -0.06 0.01 0.01 -0.04 1.64 1.57 1gmyA1 LEU 88 HG 0.24 0.02 -0.51 -0.04 1.64 1.35 1gmyA1 LEU 88 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.52 1gmyA1 LEU 88 HD23 0.17 0.01 -0.09 -0.04 0.89 0.94 1gmyA1 VAL 89 H -0.11 0.06 0.06 -0.55 8.24 7.70 1gmyA1 VAL 89 HA -0.10 0.43 0.55 -0.75 4.13 4.25 1gmyA1 VAL 89 HB -0.15 -0.09 0.09 -0.04 2.12 1.93 1gmyA1 VAL 89 HG13 -0.70 0.01 -0.18 -0.04 0.97 0.06 1gmyA1 VAL 89 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1gmyA1 SER 90 H -0.05 0.13 0.16 -0.55 8.46 8.16 1gmyA1 SER 90 HA -0.06 0.21 0.73 -0.75 4.49 4.62 1gmyA1 SER 90 HB2 -0.05 0.03 0.11 -0.04 3.95 4.00 1gmyA1 SER 90 HB3 0.08 0.12 0.07 -0.04 3.93 4.16 1gmyA1 GLY 91 H -0.10 0.72 -0.00 -0.55 8.43 8.50 1gmyA1 GLY 91 HA2 -0.12 0.07 0.11 -0.51 4.01 3.56 1gmyA1 GLY 91 HA3 -0.09 0.22 0.08 -0.51 4.01 3.71 1gmyA1 GLY 92 H -0.05 0.72 0.09 -0.55 8.43 8.64 1gmyA1 GLY 92 HA2 -0.03 0.15 0.60 -0.51 4.01 4.22 1gmyA1 GLY 92 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1gmyA1 LEU 93 H 0.03 0.12 0.14 -0.55 8.37 8.12 1gmyA1 LEU 93 HA 0.12 0.07 0.50 -0.75 4.35 4.29 1gmyA1 LEU 93 HB2 0.07 0.06 0.04 -0.04 1.64 1.76 1gmyA1 LEU 93 HB3 0.12 0.01 0.16 -0.04 1.64 1.89 1gmyA1 LEU 93 HG 0.04 -0.05 0.09 -0.04 1.64 1.67 1gmyA1 LEU 93 HD13 0.06 0.03 0.04 -0.04 0.93 1.01 1gmyA1 LEU 93 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 1gmyA1 TYR 94 H 0.30 0.11 0.17 -0.55 8.29 8.31 1gmyA1 TYR 94 HA 0.04 0.36 0.40 -0.75 4.56 4.61 1gmyA1 TYR 94 HB2 0.13 0.13 0.03 -0.04 3.06 3.31 1gmyA1 TYR 94 HB3 0.07 -0.06 0.13 -0.04 2.98 3.07 1gmyA1 TYR 94 HD2 -0.02 -0.01 -0.35 -0.04 7.15 6.72 1gmyA1 TYR 94 HE2 -0.04 0.10 -0.12 -0.04 6.85 6.76 1gmyA1 GLU 95 H -0.47 0.22 0.16 -0.55 8.60 7.97 1gmyA1 GLU 95 HA -0.46 0.01 0.30 -0.75 4.29 3.38 1gmyA1 GLU 95 HB2 -0.19 0.13 -0.20 -0.04 2.09 1.79 1gmyA1 GLU 95 HB3 -0.13 0.01 0.17 -0.04 1.99 2.00 1gmyA1 GLU 95 HG2 -0.45 0.01 0.03 -0.04 2.34 1.90 1gmyA1 GLU 95 HG3 -1.57 -0.04 -0.10 -0.04 2.34 0.59 1gmyA1 SER 96 H -0.10 0.42 -0.36 -0.55 8.46 7.87 1gmyA1 SER 96 HA 0.03 0.16 0.43 -0.75 4.49 4.36 1gmyA1 SER 96 HB2 0.03 -0.00 0.02 -0.04 3.95 3.96 1gmyA1 SER 96 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.85 1gmyA1 HIS 97 H -0.27 0.04 -0.14 -0.55 8.41 7.50 1gmyA1 HIS 97 HA -0.01 0.04 0.20 -0.75 4.63 4.10 1gmyA1 HIS 97 HB2 0.00 0.27 -0.01 -0.04 3.26 3.48 1gmyA1 HIS 97 HB3 0.02 0.01 0.18 -0.04 3.20 3.36 1gmyA1 HIS 97 HD2 -0.03 0.18 -0.25 -0.04 6.97 6.83 1gmyA1 HIS 97 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1gmyA1 VAL 98 H -0.01 -0.05 -0.27 -0.55 8.24 7.36 1gmyA1 VAL 98 HA 0.07 0.25 0.83 -0.75 4.13 4.52 1gmyA1 VAL 98 HB 0.01 -0.20 0.08 -0.04 2.12 1.97 1gmyA1 VAL 98 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 1gmyA1 VAL 98 HG23 0.05 0.08 -0.12 -0.04 0.95 0.91 1gmyA1 GLY 99 H 0.07 0.21 0.05 -0.55 8.43 8.21 1gmyA1 GLY 99 HA2 -0.42 0.09 0.22 -0.51 4.01 3.39 1gmyA1 GLY 99 HA3 -0.23 -0.06 0.16 -0.51 4.01 3.37 1gmyA1 CYS 100 H -0.68 0.05 -0.12 -0.55 8.50 7.21 1gmyA1 CYS 100 HA -0.51 0.07 0.44 -0.75 4.58 3.83 1gmyA1 CYS 100 HB2 -0.36 0.03 0.03 -0.04 2.97 2.62 1gmyA1 CYS 100 HB3 -0.21 0.11 0.18 -0.04 2.97 3.01 1gmyA1 ARG 101 H -0.14 0.68 0.15 -0.55 8.46 8.60 1gmyA1 ARG 101 HA -0.04 0.27 0.97 -0.75 4.34 4.79 1gmyA1 ARG 101 HB2 0.02 -0.09 0.08 -0.04 1.90 1.86 1gmyA1 ARG 101 HB3 0.01 -0.04 0.03 -0.04 1.80 1.77 1gmyA1 ARG 101 HG2 0.04 0.18 0.02 -0.04 1.67 1.86 1gmyA1 ARG 101 HG3 0.13 -0.13 -0.38 -0.04 1.67 1.24 1gmyA1 ARG 101 HD2 0.14 0.10 0.03 -0.04 3.22 3.45 1gmyA1 ARG 101 HD3 0.23 -0.16 -0.07 -0.04 3.22 3.17 1gmyA1 PRO 102 HA -0.01 0.08 0.39 -0.51 4.44 4.40 1gmyA1 PRO 102 HB2 -0.07 0.09 -0.09 -0.04 2.28 2.17 1gmyA1 PRO 102 HB3 -0.06 -0.08 0.06 -0.04 2.02 1.90 1gmyA1 PRO 102 HG2 -0.12 0.04 -0.04 -0.04 2.03 1.87 1gmyA1 PRO 102 HG3 -0.14 -0.04 -0.05 -0.04 2.03 1.77 1gmyA1 PRO 102 HD2 -0.06 0.20 -0.02 -0.04 3.68 3.75 1gmyA1 PRO 102 HD3 -0.10 0.28 -0.41 -0.04 3.65 3.38 1gmyA1 TYR 103 H 0.17 0.56 0.08 -0.55 8.29 8.55 1gmyA1 TYR 103 HA 0.01 -0.06 0.38 -0.75 4.56 4.14 1gmyA1 TYR 103 HB2 0.08 0.06 0.15 -0.04 3.06 3.31 1gmyA1 TYR 103 HB3 0.15 -0.05 0.07 -0.04 2.98 3.10 1gmyA1 TYR 103 HD2 0.07 -0.00 0.01 -0.04 7.15 7.18 1gmyA1 TYR 103 HE2 0.04 0.05 -0.21 -0.04 6.85 6.69 1gmyA1 SER 104 H -0.30 0.09 0.16 -0.55 8.46 7.86 1gmyA1 SER 104 HA 0.02 0.18 0.70 -0.75 4.49 4.63 1gmyA1 SER 104 HB2 -0.04 0.01 0.13 -0.04 3.95 4.00 1gmyA1 SER 104 HB3 -0.06 0.07 0.05 -0.04 3.93 3.95 1gmyA1 ILE 105 H -0.85 0.01 -0.13 -0.55 8.25 6.73 1gmyA1 ILE 105 HA -0.21 0.24 0.82 -0.75 4.18 4.28 1gmyA1 ILE 105 HB -0.75 -0.03 0.02 -0.04 1.89 1.09 1gmyA1 ILE 105 HG12 -0.18 0.10 -0.07 -0.04 1.49 1.29 1gmyA1 ILE 105 HG13 -0.42 -0.18 -0.14 -0.04 1.21 0.43 1gmyA1 ILE 105 HG23 -0.11 0.04 -0.14 -0.04 0.93 0.68 1gmyA1 ILE 105 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1gmyA1 PRO 106 HA -1.34 0.09 0.47 -0.51 4.44 3.16 1gmyA1 PRO 106 HB2 -0.39 0.15 0.02 -0.04 2.28 2.02 1gmyA1 PRO 106 HB3 -0.93 0.00 0.08 -0.04 2.02 1.13 1gmyA1 PRO 106 HG2 -0.23 -0.01 0.07 -0.04 2.03 1.83 1gmyA1 PRO 106 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 1gmyA1 PRO 106 HD2 -0.20 0.04 0.24 -0.04 3.68 3.72 1gmyA1 PRO 106 HD3 -0.20 0.24 0.22 -0.04 3.65 3.87 1gmyA1 PRO 107 HA -0.01 -0.03 0.44 -0.51 4.44 4.34 1gmyA1 PRO 107 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1gmyA1 PRO 107 HB3 0.04 -0.02 0.13 -0.04 2.02 2.12 1gmyA1 PRO 107 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 1gmyA1 PRO 107 HG3 0.05 0.05 0.06 -0.04 2.03 2.14 1gmyA1 PRO 107 HD2 -0.43 0.10 0.19 -0.04 3.68 3.50 1gmyA1 PRO 107 HD3 -0.16 0.10 0.19 -0.04 3.65 3.75 1gmyA1 CYS 108 H -0.01 0.18 0.16 -0.55 8.50 8.27 1gmyA1 CYS 108 HA -0.12 0.23 0.54 -0.75 4.58 4.48 1gmyA1 CYS 108 HB2 -0.26 0.06 -0.30 -0.04 2.97 2.44 1gmyA1 CYS 108 HB3 -0.18 0.14 -0.36 -0.04 2.97 2.52 1gmyA1 GLU 109 H -0.18 0.67 0.13 -0.55 8.60 8.68 1gmyA1 GLU 109 HA -0.03 0.07 0.60 -0.75 4.29 4.18 1gmyA1 GLU 109 HB2 -0.11 -0.09 0.10 -0.04 2.09 1.95 1gmyA1 GLU 109 HB3 -0.04 0.31 -0.06 -0.04 1.99 2.15 1gmyA1 GLU 109 HG2 -0.05 0.12 -0.38 -0.04 2.34 1.98 1gmyA1 GLU 109 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.12 1gmyA1 HIS 110 H 0.08 0.28 0.10 -0.55 8.41 8.32 1gmyA1 HIS 110 HA -0.58 0.09 0.77 -0.75 4.63 4.17 1gmyA1 HIS 110 HB2 -0.15 0.10 0.25 -0.04 3.26 3.42 1gmyA1 HIS 110 HB3 -1.22 -0.00 0.06 -0.04 3.20 1.99 1gmyA1 HIS 110 HD2 -0.04 0.20 0.01 -0.04 6.97 7.09 1gmyA1 HIS 110 HE1 -0.21 0.26 -0.03 -0.04 7.75 7.73 1gmyA1 HIS 111 H -0.45 0.21 0.08 -0.55 8.41 7.70 1gmyA1 HIS 111 HA -0.03 -0.01 0.29 -0.75 4.63 4.12 1gmyA1 HIS 111 HB2 0.23 0.30 0.05 -0.04 3.26 3.80 1gmyA1 HIS 111 HB3 0.09 -0.05 0.14 -0.04 3.20 3.34 1gmyA1 HIS 111 HD2 -1.06 0.06 -0.17 -0.04 6.97 5.75 1gmyA1 HIS 111 HE1 -0.16 -0.00 -0.03 -0.04 7.75 7.52 1gmyA1 VAL 112 H 0.03 0.14 -0.40 -0.55 8.24 7.45 1gmyA1 VAL 112 HA 0.07 0.13 0.66 -0.75 4.13 4.23 1gmyA1 VAL 112 HB 0.07 0.05 0.09 -0.04 2.12 2.28 1gmyA1 VAL 112 HG13 0.17 0.07 -0.10 -0.04 0.97 1.07 1gmyA1 VAL 112 HG23 0.14 -0.02 -0.35 -0.04 0.95 0.68 1gmyA1 ASN 113 H 0.02 0.16 0.15 -0.55 8.53 8.32 1gmyA1 ASN 113 HA -0.01 0.13 0.68 -0.75 4.76 4.81 1gmyA1 ASN 113 HB2 0.01 -0.00 0.09 -0.04 2.88 2.93 1gmyA1 ASN 113 HB3 -0.00 0.03 0.05 -0.04 2.79 2.84 1gmyA1 ASN 113 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.97 1gmyA1 ASN 113 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1gmyA1 GLY 114 H -0.01 0.36 0.20 -0.55 8.43 8.44 1gmyA1 GLY 114 HA2 0.01 0.09 0.40 -0.51 4.01 4.00 1gmyA1 GLY 114 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1gmyA1 SER 115 H 0.01 0.12 0.11 -0.55 8.46 8.16 1gmyA1 SER 115 HA 0.00 0.14 0.52 -0.75 4.49 4.40 1gmyA1 SER 115 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1gmyA1 SER 115 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1gmyA1 ARG 116 H -0.00 -0.06 -0.28 -0.55 8.46 7.56 1gmyA1 ARG 116 HA -0.02 0.18 0.62 -0.75 4.34 4.37 1gmyA1 ARG 116 HB2 -0.03 -0.09 -0.24 -0.04 1.90 1.50 1gmyA1 ARG 116 HB3 -0.04 0.21 -0.06 -0.04 1.80 1.86 1gmyA1 ARG 116 HG2 0.01 0.06 -0.13 -0.04 1.67 1.57 1gmyA1 ARG 116 HG3 0.01 -0.13 -0.12 -0.04 1.67 1.39 1gmyA1 ARG 116 HD2 -0.01 0.09 -0.31 -0.04 3.22 2.95 1gmyA1 ARG 116 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.07 1gmyA1 PRO 117 HA -0.06 0.11 0.46 -0.51 4.44 4.44 1gmyA1 PRO 117 HB2 -0.09 0.04 -0.00 -0.04 2.28 2.19 1gmyA1 PRO 117 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 1gmyA1 PRO 117 HG2 -0.06 0.03 0.08 -0.04 2.03 2.03 1gmyA1 PRO 117 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1gmyA1 PRO 117 HD2 -0.07 0.22 0.19 -0.04 3.68 3.98 1gmyA1 PRO 117 HD3 -0.04 0.09 0.21 -0.04 3.65 3.88 1gmyA1 PRO 118 HA -0.15 0.03 0.64 -0.51 4.44 4.45 1gmyA1 PRO 118 HB2 -0.12 0.10 0.06 -0.04 2.28 2.27 1gmyA1 PRO 118 HB3 -0.09 0.01 0.15 -0.04 2.02 2.05 1gmyA1 PRO 118 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1gmyA1 PRO 118 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 1gmyA1 PRO 118 HD2 -0.06 0.05 0.24 -0.04 3.68 3.87 1gmyA1 PRO 118 HD3 -0.06 0.17 0.19 -0.04 3.65 3.91 1gmyA1 CYS 119 H -0.33 0.54 0.24 -0.55 8.50 8.41 1gmyA1 CYS 119 HA -0.26 0.04 0.39 -0.75 4.58 3.99 1gmyA1 CYS 119 HB2 -0.50 -0.04 0.01 -0.04 2.97 2.39 1gmyA1 CYS 119 HB3 -0.38 0.06 -0.09 -0.04 2.97 2.52 1gmyA1 THR 120 H -0.16 0.08 0.12 -0.55 8.28 7.77 1gmyA1 THR 120 HA -0.12 0.17 0.78 -0.75 4.39 4.46 1gmyA1 THR 120 HB -0.07 -0.10 0.15 -0.04 4.32 4.26 1gmyA1 THR 120 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.04 1gmyA1 GLY 121 H -0.07 0.09 0.10 -0.55 8.43 8.00 1gmyA1 GLY 121 HA2 -0.06 0.02 0.38 -0.51 4.01 3.84 1gmyA1 GLY 121 HA3 -0.05 0.03 0.29 -0.51 4.01 3.78 1gmyA1 GLU 122 H -0.03 0.04 0.11 -0.55 8.60 8.18 1gmyA1 GLU 122 HA -0.01 -0.04 0.12 -0.75 4.29 3.60 1gmyA1 GLU 122 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1gmyA1 GLU 122 HB3 0.03 0.17 0.11 -0.04 1.99 2.26 1gmyA1 GLU 122 HG2 0.03 -0.10 0.09 -0.04 2.34 2.32 1gmyA1 GLU 122 HG3 -0.00 -0.08 0.15 -0.04 2.34 2.37 1gmyA1 GLY 123 H -0.01 0.42 0.31 -0.55 8.43 8.60 1gmyA1 GLY 123 HA2 -0.02 0.11 0.58 -0.51 4.01 4.17 1gmyA1 GLY 123 HA3 -0.03 -0.02 0.48 -0.51 4.01 3.94 1gmyA1 ASP 124 H -0.02 0.10 0.16 -0.55 8.40 8.09 1gmyA1 ASP 124 HA 0.00 0.11 0.62 -0.75 4.63 4.62 1gmyA1 ASP 124 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 1gmyA1 ASP 124 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1gmyA1 THR 125 H 0.01 0.13 0.13 -0.55 8.28 8.01 1gmyA1 THR 125 HA 0.03 0.10 0.59 -0.75 4.39 4.35 1gmyA1 THR 125 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1gmyA1 THR 125 HG23 0.07 0.08 -0.08 -0.04 1.22 1.25 1gmyA1 PRO 126 HA -0.02 0.03 0.38 -0.51 4.44 4.32 1gmyA1 PRO 126 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.26 1gmyA1 PRO 126 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1gmyA1 PRO 126 HG2 -0.11 -0.07 0.02 -0.04 2.03 1.82 1gmyA1 PRO 126 HG3 -0.07 0.09 0.01 -0.04 2.03 2.01 1gmyA1 PRO 126 HD2 -0.00 0.04 0.10 -0.04 3.68 3.78 1gmyA1 PRO 126 HD3 -0.02 0.22 0.26 -0.04 3.65 4.07 1gmyA1 LYS 127 H -0.01 0.04 0.12 -0.55 8.42 8.01 1gmyA1 LYS 127 HA -0.00 0.13 0.49 -0.75 4.32 4.19 1gmyA1 LYS 127 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.74 1gmyA1 LYS 127 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.77 1gmyA1 LYS 127 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.43 1gmyA1 LYS 127 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1gmyA1 LYS 127 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 1gmyA1 LYS 127 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1gmyA1 LYS 127 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1gmyA1 LYS 127 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1gmyA1 CYS 128 H -0.00 0.14 0.09 -0.55 8.50 8.18 1gmyA1 CYS 128 HA -0.00 0.07 0.43 -0.75 4.58 4.32 1gmyA1 CYS 128 HB2 0.02 0.41 -0.16 -0.04 2.97 3.19 1gmyA1 CYS 128 HB3 0.01 -0.07 0.17 -0.04 2.97 3.04 1gmyA1 SER 129 H -0.03 0.29 0.02 -0.55 8.46 8.19 1gmyA1 SER 129 HA -0.08 0.13 0.85 -0.75 4.49 4.64 1gmyA1 SER 129 HB2 -0.04 -0.01 -0.10 -0.04 3.95 3.75 1gmyA1 SER 129 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 1gmyA1 LYS 130 H -0.20 0.21 -0.03 -0.55 8.42 7.85 1gmyA1 LYS 130 HA -1.19 0.14 0.47 -0.75 4.32 3.00 1gmyA1 LYS 130 HB2 -0.26 -0.01 0.15 -0.04 1.87 1.71 1gmyA1 LYS 130 HB3 -0.66 -0.02 0.13 -0.04 1.79 1.19 1gmyA1 LYS 130 HG2 -0.19 0.02 -0.15 -0.04 1.46 1.10 1gmyA1 LYS 130 HG3 -0.11 0.04 -0.07 -0.04 1.46 1.27 1gmyA1 LYS 130 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1gmyA1 LYS 130 HD3 0.13 0.00 -0.03 -0.04 1.68 1.74 1gmyA1 LYS 130 HE2 0.14 0.03 -0.02 -0.04 2.99 3.09 1gmyA1 LYS 130 HE3 0.18 0.03 -0.05 -0.04 2.99 3.10 1gmyA1 ILE 131 H -0.27 0.68 -0.17 -0.55 8.25 7.94 1gmyA1 ILE 131 HA -0.02 -0.05 0.70 -0.75 4.18 4.06 1gmyA1 ILE 131 HB -0.08 0.00 -0.28 -0.04 1.89 1.49 1gmyA1 ILE 131 HG12 0.03 0.30 -0.04 -0.04 1.49 1.74 1gmyA1 ILE 131 HG13 0.03 -0.13 0.13 -0.04 1.21 1.20 1gmyA1 ILE 131 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 1gmyA1 ILE 131 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1gmyA1 CYS 132 H 0.13 -0.03 0.14 -0.55 8.50 8.20 1gmyA1 CYS 132 HA 0.10 0.24 0.66 -0.75 4.58 4.82 1gmyA1 CYS 132 HB2 0.21 0.01 0.03 -0.04 2.97 3.19 1gmyA1 CYS 132 HB3 0.19 0.09 0.14 -0.04 2.97 3.35 1gmyA1 GLU 133 H 0.03 0.60 0.35 -0.55 8.60 9.04 1gmyA1 GLU 133 HA 0.04 0.04 0.51 -0.75 4.29 4.13 1gmyA1 GLU 133 HB2 0.07 -0.01 0.08 -0.04 2.09 2.20 1gmyA1 GLU 133 HB3 0.01 -0.03 0.14 -0.04 1.99 2.06 1gmyA1 GLU 133 HG2 -0.01 0.23 0.11 -0.04 2.34 2.63 1gmyA1 GLU 133 HG3 0.13 -0.11 -0.14 -0.04 2.34 2.18 1gmyA1 PRO 134 HA 0.06 0.00 0.43 -0.51 4.44 4.42 1gmyA1 PRO 134 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 1gmyA1 PRO 134 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1gmyA1 PRO 134 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 1gmyA1 PRO 134 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 1gmyA1 PRO 134 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 1gmyA1 PRO 134 HD3 0.04 0.14 0.25 -0.04 3.65 4.05 1gmyA1 GLY 135 H 0.05 0.11 0.14 -0.55 8.43 8.19 1gmyA1 GLY 135 HA2 0.03 -0.04 0.34 -0.51 4.01 3.82 1gmyA1 GLY 135 HA3 0.05 0.14 0.54 -0.51 4.01 4.23 1gmyA1 TYR 136 H 0.18 0.41 -0.42 -0.55 8.29 7.90 1gmyA1 TYR 136 HA 0.03 0.10 0.70 -0.75 4.56 4.64 1gmyA1 TYR 136 HB2 0.04 0.09 -0.13 -0.04 3.06 3.03 1gmyA1 TYR 136 HB3 0.04 0.05 -0.03 -0.04 2.98 3.00 1gmyA1 TYR 136 HD2 0.04 0.03 -0.20 -0.04 7.15 6.97 1gmyA1 TYR 136 HE2 0.03 -0.02 -0.16 -0.04 6.85 6.66 1gmyA1 SER 137 H -1.04 0.25 0.18 -0.55 8.46 7.30 1gmyA1 SER 137 HA -0.20 0.14 0.71 -0.75 4.49 4.38 1gmyA1 SER 137 HB2 -0.14 0.03 -0.21 -0.04 3.95 3.60 1gmyA1 SER 137 HB3 -0.22 0.01 0.01 -0.04 3.93 3.68 1gmyA1 PRO 138 HA -0.06 0.05 0.27 -0.51 4.44 4.19 1gmyA1 PRO 138 HB2 0.01 -0.15 0.13 -0.04 2.28 2.22 1gmyA1 PRO 138 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1gmyA1 PRO 138 HG2 0.05 0.07 -0.29 -0.04 2.03 1.82 1gmyA1 PRO 138 HG3 0.01 0.14 -0.10 -0.04 2.03 2.03 1gmyA1 PRO 138 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1gmyA1 PRO 138 HD3 -0.06 0.11 0.19 -0.04 3.65 3.85 1gmyA1 THR 139 H 0.03 0.08 0.09 -0.55 8.28 7.94 1gmyA1 THR 139 HA 0.11 0.18 0.49 -0.75 4.39 4.42 1gmyA1 THR 139 HB 0.10 -0.02 0.15 -0.04 4.32 4.51 1gmyA1 THR 139 HG23 0.04 0.04 0.08 -0.04 1.22 1.33 1gmyA1 TYR 140 H 0.22 0.14 0.14 -0.55 8.29 8.24 1gmyA1 TYR 140 HA 0.05 0.09 0.25 -0.75 4.56 4.19 1gmyA1 TYR 140 HB2 0.03 -0.11 -0.07 -0.04 3.06 2.87 1gmyA1 TYR 140 HB3 0.03 0.02 0.06 -0.04 2.98 3.05 1gmyA1 TYR 140 HD2 0.01 -0.01 -0.25 -0.04 7.15 6.86 1gmyA1 TYR 140 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 1gmyA1 LYS 141 H 0.20 0.06 -0.13 -0.55 8.42 8.00 1gmyA1 LYS 141 HA 0.00 0.15 0.33 -0.75 4.32 4.04 1gmyA1 LYS 141 HB2 0.14 0.00 0.09 -0.04 1.87 2.06 1gmyA1 LYS 141 HB3 0.07 -0.08 0.05 -0.04 1.79 1.78 1gmyA1 LYS 141 HG2 0.05 0.04 -0.14 -0.04 1.46 1.37 1gmyA1 LYS 141 HG3 0.08 0.07 0.02 -0.04 1.46 1.58 1gmyA1 LYS 141 HD2 0.07 -0.00 0.00 -0.04 1.69 1.73 1gmyA1 LYS 141 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1gmyA1 LYS 141 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1gmyA1 LYS 141 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 1gmyA1 GLN 142 H 0.04 -0.06 -0.35 -0.55 8.47 7.55 1gmyA1 GLN 142 HA -0.00 0.13 0.39 -0.75 4.36 4.13 1gmyA1 GLN 142 HB2 0.02 -0.06 0.03 -0.04 2.15 2.09 1gmyA1 GLN 142 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 1gmyA1 GLN 142 HG2 0.01 0.08 0.00 -0.04 2.40 2.46 1gmyA1 GLN 142 HG3 0.03 -0.12 0.01 -0.04 2.39 2.27 1gmyA1 GLN 142 HE21 0.01 0.00 0.02 -0.04 6.97 6.97 1gmyA1 GLN 142 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1gmyA1 ASP 143 H -0.04 0.38 -0.44 -0.55 8.40 7.74 1gmyA1 ASP 143 HA -0.09 0.12 0.55 -0.75 4.63 4.45 1gmyA1 ASP 143 HB2 0.15 0.10 -0.17 -0.04 2.71 2.75 1gmyA1 ASP 143 HB3 -0.06 -0.03 -0.04 -0.04 2.70 2.53 1gmyA1 LYS 144 H -0.18 0.30 -0.43 -0.55 8.42 7.55 1gmyA1 LYS 144 HA -0.30 -0.07 0.06 -0.75 4.32 3.25 1gmyA1 LYS 144 HB2 -0.10 0.13 0.04 -0.04 1.87 1.90 1gmyA1 LYS 144 HB3 -0.64 -0.01 -0.20 -0.04 1.79 0.90 1gmyA1 LYS 144 HG2 -0.43 0.05 -0.07 -0.04 1.46 0.96 1gmyA1 LYS 144 HG3 -0.22 -0.00 -0.03 -0.04 1.46 1.17 1gmyA1 LYS 144 HD2 -0.44 0.10 -0.34 -0.04 1.69 0.96 1gmyA1 LYS 144 HD3 -0.36 -0.24 -0.45 -0.04 1.68 0.58 1gmyA1 LYS 144 HE2 -0.70 -0.16 -0.18 -0.04 2.99 1.91 1gmyA1 LYS 144 HE3 -0.13 0.09 -0.09 -0.04 2.99 2.82 1gmyA1 HIS 145 H -0.09 0.48 0.25 -0.55 8.41 8.51 1gmyA1 HIS 145 HA 0.09 0.15 0.81 -0.75 4.63 4.93 1gmyA1 HIS 145 HB2 0.10 0.01 0.20 -0.04 3.26 3.53 1gmyA1 HIS 145 HB3 0.20 -0.00 0.01 -0.04 3.20 3.37 1gmyA1 HIS 145 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1gmyA1 HIS 145 HE1 0.06 -0.04 -0.06 -0.04 7.75 7.66 1gmyA1 TYR 146 H 0.24 0.24 0.13 -0.55 8.29 8.34 1gmyA1 TYR 146 HA -0.33 0.24 1.06 -0.75 4.56 4.78 1gmyA1 TYR 146 HB2 -0.17 -0.05 0.01 -0.04 3.06 2.81 1gmyA1 TYR 146 HB3 -0.32 0.22 -0.00 -0.04 2.98 2.84 1gmyA1 TYR 146 HD2 -0.15 0.11 -0.26 -0.04 7.15 6.81 1gmyA1 TYR 146 HE2 -0.12 0.08 -0.28 -0.04 6.85 6.48 1gmyA1 GLY 147 H -1.16 0.48 -0.09 -0.55 8.43 7.12 1gmyA1 GLY 147 HA2 -2.11 0.01 0.65 -0.51 4.01 2.05 1gmyA1 GLY 147 HA3 -2.23 0.01 0.12 -0.51 4.01 1.40 1gmyA1 TYR 148 H -0.29 0.72 0.34 -0.55 8.29 8.51 1gmyA1 TYR 148 HA -0.17 0.08 0.57 -0.75 4.56 4.28 1gmyA1 TYR 148 HB2 -0.11 0.00 -0.22 -0.04 3.06 2.69 1gmyA1 TYR 148 HB3 -0.09 0.12 -0.06 -0.04 2.98 2.90 1gmyA1 TYR 148 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 1gmyA1 TYR 148 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1gmyA1 ASN 149 H -0.00 0.33 0.21 -0.55 8.53 8.52 1gmyA1 ASN 149 HA -0.12 0.16 0.45 -0.75 4.76 4.49 1gmyA1 ASN 149 HB2 0.06 -0.01 0.14 -0.04 2.88 3.03 1gmyA1 ASN 149 HB3 -0.23 0.14 -0.20 -0.04 2.79 2.46 1gmyA1 ASN 149 HD21 0.33 -0.01 -0.10 -0.04 7.03 7.20 1gmyA1 ASN 149 HD22 0.23 0.03 -0.07 -0.04 7.74 7.89 1gmyA1 SER 150 H 0.10 0.33 0.21 -0.55 8.46 8.55 1gmyA1 SER 150 HA -0.10 0.21 0.83 -0.75 4.49 4.68 1gmyA1 SER 150 HB2 0.25 0.05 0.08 -0.04 3.95 4.29 1gmyA1 SER 150 HB3 0.35 0.09 -0.26 -0.04 3.93 4.08 1gmyA1 TYR 151 H -0.69 0.70 0.33 -0.55 8.29 8.08 1gmyA1 TYR 151 HA -0.02 0.06 0.61 -0.75 4.56 4.46 1gmyA1 TYR 151 HB2 -0.03 0.13 0.05 -0.04 3.06 3.16 1gmyA1 TYR 151 HB3 -0.00 0.07 -0.05 -0.04 2.98 2.96 1gmyA1 TYR 151 HD2 -0.02 0.07 -0.46 -0.04 7.15 6.70 1gmyA1 TYR 151 HE2 0.02 -0.01 -0.21 -0.04 6.85 6.61 1gmyA1 SER 152 H 0.08 0.10 0.16 -0.55 8.46 8.26 1gmyA1 SER 152 HA -0.09 0.22 0.97 -0.75 4.49 4.83 1gmyA1 SER 152 HB2 -0.02 0.13 0.09 -0.04 3.95 4.11 1gmyA1 SER 152 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.86 1gmyA1 VAL 153 H -0.04 0.70 0.23 -0.55 8.24 8.58 1gmyA1 VAL 153 HA 0.04 0.11 0.77 -0.75 4.13 4.30 1gmyA1 VAL 153 HB -0.05 -0.03 -0.01 -0.04 2.12 1.98 1gmyA1 VAL 153 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.80 1gmyA1 VAL 153 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 1gmyA1 SER 154 H -0.00 0.09 0.06 -0.55 8.46 8.06 1gmyA1 SER 154 HA -0.00 0.11 0.41 -0.75 4.49 4.25 1gmyA1 SER 154 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1gmyA1 SER 154 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 1gmyA1 ASN 155 H 0.00 0.13 0.12 -0.55 8.53 8.23 1gmyA1 ASN 155 HA 0.01 0.47 0.52 -0.75 4.76 5.00 1gmyA1 ASN 155 HB2 0.01 0.05 0.17 -0.04 2.88 3.08 1gmyA1 ASN 155 HB3 0.02 -0.03 0.24 -0.04 2.79 2.97 1gmyA1 ASN 155 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.88 1gmyA1 ASN 155 HD22 0.03 0.07 0.02 -0.04 7.74 7.81 1gmyA1 SER 156 H 0.02 0.66 0.15 -0.55 8.46 8.75 1gmyA1 SER 156 HA 0.03 0.12 0.76 -0.75 4.49 4.65 1gmyA1 SER 156 HB2 0.01 0.16 -0.17 -0.04 3.95 3.91 1gmyA1 SER 156 HB3 0.00 0.04 -0.14 -0.04 3.93 3.80 1gmyA1 GLU 157 H 0.07 0.23 0.13 -0.55 8.60 8.48 1gmyA1 GLU 157 HA 0.37 0.10 0.43 -0.75 4.29 4.44 1gmyA1 GLU 157 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 1gmyA1 GLU 157 HB3 0.12 -0.08 0.16 -0.04 1.99 2.15 1gmyA1 GLU 157 HG2 -0.04 -0.06 0.10 -0.04 2.34 2.31 1gmyA1 GLU 157 HG3 -0.15 0.09 -0.19 -0.04 2.34 2.04 1gmyA1 LYS 158 H -0.03 0.09 -0.16 -0.55 8.42 7.76 1gmyA1 LYS 158 HA -0.17 0.13 0.36 -0.75 4.32 3.89 1gmyA1 LYS 158 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 1gmyA1 LYS 158 HB3 -0.08 0.10 -0.01 -0.04 1.79 1.76 1gmyA1 LYS 158 HG2 -0.07 -0.10 0.05 -0.04 1.46 1.30 1gmyA1 LYS 158 HG3 -0.06 0.07 0.01 -0.04 1.46 1.43 1gmyA1 LYS 158 HD2 -0.12 0.08 -0.02 -0.04 1.69 1.59 1gmyA1 LYS 158 HD3 -0.19 -0.02 -0.07 -0.04 1.68 1.35 1gmyA1 LYS 158 HE2 -0.11 -0.07 -0.02 -0.04 2.99 2.75 1gmyA1 LYS 158 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 1gmyA1 ASP 159 H -0.01 0.04 -0.29 -0.55 8.40 7.59 1gmyA1 ASP 159 HA -0.02 0.11 0.40 -0.75 4.63 4.36 1gmyA1 ASP 159 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.65 1gmyA1 ASP 159 HB3 -0.00 0.16 0.07 -0.04 2.70 2.89 1gmyA1 ILE 160 H 0.02 0.48 -0.12 -0.55 8.25 8.08 1gmyA1 ILE 160 HA -0.02 0.06 0.40 -0.75 4.18 3.85 1gmyA1 ILE 160 HB 0.11 0.02 0.15 -0.04 1.89 2.12 1gmyA1 ILE 160 HG12 -0.12 -0.00 0.00 -0.04 1.49 1.33 1gmyA1 ILE 160 HG13 -0.02 0.11 0.11 -0.04 1.21 1.37 1gmyA1 ILE 160 HG23 -0.50 -0.00 -0.10 -0.04 0.93 0.29 1gmyA1 ILE 160 HD13 -0.14 0.01 -0.00 -0.04 0.88 0.71 1gmyA1 MET 161 H -0.01 0.62 -0.09 -0.55 8.47 8.45 1gmyA1 MET 161 HA -0.23 0.01 0.36 -0.75 4.52 3.90 1gmyA1 MET 161 HB2 -0.50 0.04 0.10 -0.04 2.15 1.75 1gmyA1 MET 161 HB3 -1.69 0.02 -0.03 -0.04 2.03 0.29 1gmyA1 MET 161 HG2 -1.35 -0.05 -0.04 -0.04 2.63 1.16 1gmyA1 MET 161 HG3 -0.12 0.21 0.11 -0.04 2.56 2.72 1gmyA1 MET 161 HE3 -1.49 0.02 -0.10 -0.04 2.10 0.48 1gmyA1 ALA 162 H -0.07 0.55 -0.23 -0.55 8.40 8.10 1gmyA1 ALA 162 HA 0.09 0.03 0.34 -0.75 4.34 4.05 1gmyA1 ALA 162 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1gmyA1 GLU 163 H 0.06 0.46 -0.24 -0.55 8.60 8.33 1gmyA1 GLU 163 HA 0.11 0.00 0.40 -0.75 4.29 4.05 1gmyA1 GLU 163 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 1gmyA1 GLU 163 HB3 0.06 0.07 0.11 -0.04 1.99 2.20 1gmyA1 GLU 163 HG2 0.09 -0.08 -0.15 -0.04 2.34 2.16 1gmyA1 GLU 163 HG3 0.10 0.13 -0.34 -0.04 2.34 2.20 1gmyA1 ILE 164 H 0.20 0.47 -0.17 -0.55 8.25 8.21 1gmyA1 ILE 164 HA 0.28 0.48 0.39 -0.75 4.18 4.58 1gmyA1 ILE 164 HB 0.64 0.02 0.03 -0.04 1.89 2.53 1gmyA1 ILE 164 HG12 0.23 0.04 -0.02 -0.04 1.49 1.70 1gmyA1 ILE 164 HG13 0.18 0.07 0.01 -0.04 1.21 1.43 1gmyA1 ILE 164 HG23 0.67 -0.04 -0.41 -0.04 0.93 1.11 1gmyA1 ILE 164 HD13 0.35 -0.07 -0.17 -0.04 0.88 0.95 1gmyA1 TYR 165 H 0.37 0.62 -0.12 -0.55 8.29 8.61 1gmyA1 TYR 165 HA -0.62 -0.05 0.33 -0.75 4.56 3.46 1gmyA1 TYR 165 HB2 0.13 0.02 0.09 -0.04 3.06 3.26 1gmyA1 TYR 165 HB3 0.03 0.06 0.14 -0.04 2.98 3.17 1gmyA1 TYR 165 HD2 -0.66 -0.03 -0.02 -0.04 7.15 6.40 1gmyA1 TYR 165 HE2 -0.03 -0.02 0.01 -0.04 6.85 6.77 1gmyA1 LYS 166 H 0.21 0.52 -0.16 -0.55 8.42 8.43 1gmyA1 LYS 166 HA 0.02 0.07 0.54 -0.75 4.32 4.20 1gmyA1 LYS 166 HB2 0.13 0.04 0.12 -0.04 1.87 2.11 1gmyA1 LYS 166 HB3 0.10 -0.05 -0.04 -0.04 1.79 1.76 1gmyA1 LYS 166 HG2 0.20 0.05 0.05 -0.04 1.46 1.71 1gmyA1 LYS 166 HG3 0.10 -0.08 -0.01 -0.04 1.46 1.43 1gmyA1 LYS 166 HD2 0.06 -0.02 0.01 -0.04 1.69 1.71 1gmyA1 LYS 166 HD3 0.00 0.04 -0.04 -0.04 1.68 1.63 1gmyA1 LYS 166 HE2 0.22 0.01 -0.03 -0.04 2.99 3.15 1gmyA1 LYS 166 HE3 0.10 -0.05 -0.02 -0.04 2.99 2.98 1gmyA1 ASN 167 H 0.19 0.51 -0.01 -0.55 8.53 8.67 1gmyA1 ASN 167 HA 0.09 0.16 0.89 -0.75 4.76 5.14 1gmyA1 ASN 167 HB2 0.15 0.15 0.06 -0.04 2.88 3.19 1gmyA1 ASN 167 HB3 0.14 -0.05 0.10 -0.04 2.79 2.94 1gmyA1 ASN 167 HD21 0.10 -0.06 -0.17 -0.04 7.03 6.86 1gmyA1 ASN 167 HD22 0.12 0.20 -0.28 -0.04 7.74 7.73 1gmyA1 GLY 168 H 0.27 0.41 -0.01 -0.55 8.43 8.55 1gmyA1 GLY 168 HA2 -0.09 -0.02 0.34 -0.51 4.01 3.73 1gmyA1 GLY 168 HA3 -0.22 0.16 0.89 -0.51 4.01 4.34 1gmyA1 PRO 169 HA 0.20 0.08 0.62 -0.51 4.44 4.83 1gmyA1 PRO 169 HB2 0.08 -0.02 0.07 -0.04 2.28 2.37 1gmyA1 PRO 169 HB3 0.13 0.03 0.03 -0.04 2.02 2.16 1gmyA1 PRO 169 HG2 0.13 0.01 0.10 -0.04 2.03 2.22 1gmyA1 PRO 169 HG3 0.24 -0.04 0.19 -0.04 2.03 2.38 1gmyA1 PRO 169 HD2 -0.04 0.10 0.20 -0.04 3.68 3.91 1gmyA1 PRO 169 HD3 0.12 0.10 0.22 -0.04 3.65 4.05 1gmyA1 VAL 170 H 0.08 0.36 0.39 -0.55 8.24 8.53 1gmyA1 VAL 170 HA 0.02 0.22 0.99 -0.75 4.13 4.60 1gmyA1 VAL 170 HB -0.17 0.09 0.11 -0.04 2.12 2.11 1gmyA1 VAL 170 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1gmyA1 VAL 170 HG23 -0.08 -0.04 -0.12 -0.04 0.95 0.67 1gmyA1 GLU 171 H -0.10 0.57 0.42 -0.55 8.60 8.95 1gmyA1 GLU 171 HA 0.08 0.26 1.13 -0.75 4.29 5.00 1gmyA1 GLU 171 HB2 0.49 0.05 -0.10 -0.04 2.09 2.49 1gmyA1 GLU 171 HB3 0.25 -0.01 0.15 -0.04 1.99 2.34 1gmyA1 GLU 171 HG2 0.12 0.00 -0.06 -0.04 2.34 2.36 1gmyA1 GLU 171 HG3 0.10 0.17 0.16 -0.04 2.34 2.73 1gmyA1 GLY 172 H 0.00 0.59 0.36 -0.55 8.43 8.84 1gmyA1 GLY 172 HA2 -0.05 0.27 0.57 -0.51 4.01 4.29 1gmyA1 GLY 172 HA3 -0.08 0.01 0.26 -0.51 4.01 3.69 1gmyA1 ALA 173 H 0.02 0.29 0.14 -0.55 8.40 8.30 1gmyA1 ALA 173 HA 0.10 0.24 0.80 -0.75 4.34 4.73 1gmyA1 ALA 173 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.28 1gmyA1 PHE 174 H -0.05 0.56 0.33 -0.55 8.34 8.63 1gmyA1 PHE 174 HA -0.02 0.20 0.59 -0.75 4.62 4.64 1gmyA1 PHE 174 HB2 0.01 0.06 0.03 -0.04 3.15 3.21 1gmyA1 PHE 174 HB3 0.01 -0.03 -0.37 -0.04 3.06 2.63 1gmyA1 PHE 174 HD2 -0.06 0.02 -0.17 -0.04 7.28 7.02 1gmyA1 PHE 174 HE2 -0.59 -0.03 -0.18 -0.04 7.38 6.54 1gmyA1 PHE 174 HZ -1.57 0.01 -0.16 -0.04 7.32 5.55 1gmyA1 SER 175 H 0.07 0.66 0.30 -0.55 8.46 8.94 1gmyA1 SER 175 HA -0.30 0.09 0.64 -0.75 4.49 4.17 1gmyA1 SER 175 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 1gmyA1 SER 175 HB3 -0.41 -0.02 -0.07 -0.04 3.93 3.39 1gmyA1 VAL 176 H -0.46 0.68 0.30 -0.55 8.24 8.22 1gmyA1 VAL 176 HA -0.39 0.08 0.70 -0.75 4.13 3.77 1gmyA1 VAL 176 HB -0.29 0.14 0.12 -0.04 2.12 2.05 1gmyA1 VAL 176 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 1gmyA1 VAL 176 HG23 -0.83 0.01 -0.10 -0.04 0.95 -0.01 1gmyA1 TYR 177 H 0.19 0.17 0.19 -0.55 8.29 8.29 1gmyA1 TYR 177 HA 0.02 0.29 0.89 -0.75 4.56 5.00 1gmyA1 TYR 177 HB2 0.18 -0.04 0.04 -0.04 3.06 3.20 1gmyA1 TYR 177 HB3 0.22 -0.03 -0.03 -0.04 2.98 3.10 1gmyA1 TYR 177 HD2 -0.13 0.07 -0.38 -0.04 7.15 6.68 1gmyA1 TYR 177 HE2 -0.13 -0.00 -0.07 -0.04 6.85 6.61 1gmyA1 SER 178 H 0.25 0.33 0.25 -0.55 8.46 8.74 1gmyA1 SER 178 HA 0.11 0.12 0.38 -0.75 4.49 4.35 1gmyA1 SER 178 HB2 0.10 0.08 0.13 -0.04 3.95 4.22 1gmyA1 SER 178 HB3 0.09 0.10 0.19 -0.04 3.93 4.27 1gmyA1 ASP 179 H 0.37 0.17 -0.21 -0.55 8.40 8.18 1gmyA1 ASP 179 HA 0.21 0.14 0.50 -0.75 4.63 4.74 1gmyA1 ASP 179 HB2 0.24 0.05 0.17 -0.04 2.71 3.12 1gmyA1 ASP 179 HB3 0.22 0.00 0.04 -0.04 2.70 2.92 1gmyA1 PHE 180 H 0.39 0.46 -0.44 -0.55 8.34 8.20 1gmyA1 PHE 180 HA -0.03 0.14 0.71 -0.75 4.62 4.68 1gmyA1 PHE 180 HB2 -0.28 -0.11 0.05 -0.04 3.15 2.76 1gmyA1 PHE 180 HB3 0.01 0.15 0.10 -0.04 3.06 3.28 1gmyA1 PHE 180 HD2 -0.94 -0.01 -0.13 -0.04 7.28 6.16 1gmyA1 PHE 180 HE2 -0.99 0.01 -0.12 -0.04 7.38 6.24 1gmyA1 PHE 180 HZ -2.23 0.01 -0.16 -0.04 7.32 4.91 1gmyA1 LEU 181 H 0.18 0.24 -0.07 -0.55 8.37 8.18 1gmyA1 LEU 181 HA 0.29 0.05 0.26 -0.75 4.35 4.19 1gmyA1 LEU 181 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 1gmyA1 LEU 181 HB3 -0.37 0.03 0.06 -0.04 1.64 1.32 1gmyA1 LEU 181 HG 0.05 -0.04 0.12 -0.04 1.64 1.72 1gmyA1 LEU 181 HD13 -0.21 -0.00 0.03 -0.04 0.93 0.70 1gmyA1 LEU 181 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 1gmyA1 LEU 182 H 0.08 0.08 -0.30 -0.55 8.37 7.68 1gmyA1 LEU 182 HA 0.03 0.31 0.84 -0.75 4.35 4.77 1gmyA1 LEU 182 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 1gmyA1 LEU 182 HB3 -0.01 0.01 0.17 -0.04 1.64 1.76 1gmyA1 LEU 182 HG 0.05 -0.09 -0.05 -0.04 1.64 1.50 1gmyA1 LEU 182 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1gmyA1 LEU 182 HD23 0.07 0.04 0.00 -0.04 0.89 0.96 1gmyA1 TYR 183 H -0.05 0.44 -0.42 -0.55 8.29 7.71 1gmyA1 TYR 183 HA -0.16 -0.06 0.39 -0.75 4.56 3.98 1gmyA1 TYR 183 HB2 -0.54 0.03 0.14 -0.04 3.06 2.65 1gmyA1 TYR 183 HB3 -0.76 0.03 0.05 -0.04 2.98 2.26 1gmyA1 TYR 183 HD2 -0.33 -0.04 -0.15 -0.04 7.15 6.59 1gmyA1 TYR 183 HE2 0.08 0.09 -0.17 -0.04 6.85 6.81 1gmyA1 LYS 184 H -0.88 -0.02 0.23 -0.55 8.42 7.19 1gmyA1 LYS 184 HA -0.47 0.26 0.90 -0.75 4.32 4.25 1gmyA1 LYS 184 HB2 -0.30 -0.08 0.12 -0.04 1.87 1.57 1gmyA1 LYS 184 HB3 -0.25 -0.03 -0.01 -0.04 1.79 1.46 1gmyA1 LYS 184 HG2 -0.23 0.27 -0.21 -0.04 1.46 1.25 1gmyA1 LYS 184 HG3 -0.16 -0.08 0.00 -0.04 1.46 1.18 1gmyA1 LYS 184 HD2 -0.17 -0.06 0.06 -0.04 1.69 1.48 1gmyA1 LYS 184 HD3 -0.31 0.14 0.18 -0.04 1.68 1.64 1gmyA1 LYS 184 HE2 -0.16 0.06 0.01 -0.04 2.99 2.86 1gmyA1 LYS 184 HE3 -0.10 -0.10 0.04 -0.04 2.99 2.79 1gmyA1 SER 185 H -0.78 0.18 0.25 -0.55 8.46 7.56 1gmyA1 SER 185 HA -0.23 0.13 0.50 -0.75 4.49 4.13 1gmyA1 SER 185 HB2 -0.10 -0.09 0.13 -0.04 3.95 3.85 1gmyA1 SER 185 HB3 -0.16 0.19 -0.19 -0.04 3.93 3.72 1gmyA1 GLY 186 H -0.02 0.11 0.11 -0.55 8.43 8.08 1gmyA1 GLY 186 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 1gmyA1 GLY 186 HA3 0.01 0.15 0.53 -0.51 4.01 4.19 1gmyA1 VAL 187 H 0.07 0.17 0.09 -0.55 8.24 8.01 1gmyA1 VAL 187 HA 0.16 0.11 0.59 -0.75 4.13 4.24 1gmyA1 VAL 187 HB 0.07 0.01 0.07 -0.04 2.12 2.24 1gmyA1 VAL 187 HG13 0.14 0.01 -0.39 -0.04 0.97 0.69 1gmyA1 VAL 187 HG23 0.00 0.01 -0.15 -0.04 0.95 0.76 1gmyA1 TYR 188 H 0.45 0.72 0.21 -0.55 8.29 9.12 1gmyA1 TYR 188 HA 0.29 0.07 0.45 -0.75 4.56 4.61 1gmyA1 TYR 188 HB2 0.38 0.04 0.12 -0.04 3.06 3.56 1gmyA1 TYR 188 HB3 0.35 0.04 0.27 -0.04 2.98 3.60 1gmyA1 TYR 188 HD2 0.37 0.02 -0.06 -0.04 7.15 7.43 1gmyA1 TYR 188 HE2 0.36 0.06 -0.27 -0.04 6.85 6.96 1gmyA1 GLN 189 H -0.24 0.30 0.16 -0.55 8.47 8.14 1gmyA1 GLN 189 HA -0.30 0.03 0.76 -0.75 4.36 4.09 1gmyA1 GLN 189 HB2 -0.10 0.02 0.11 -0.04 2.15 2.14 1gmyA1 GLN 189 HB3 -0.16 0.05 0.01 -0.04 2.02 1.88 1gmyA1 GLN 189 HG2 -0.26 -0.05 0.02 -0.04 2.40 2.07 1gmyA1 GLN 189 HG3 -0.06 0.11 -0.38 -0.04 2.39 2.02 1gmyA1 GLN 189 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.90 1gmyA1 GLN 189 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1gmyA1 HIS 190 H 0.65 0.10 0.05 -0.55 8.41 8.66 1gmyA1 HIS 190 HA -0.10 -0.00 0.44 -0.75 4.63 4.21 1gmyA1 HIS 190 HB2 0.13 0.01 0.07 -0.04 3.26 3.43 1gmyA1 HIS 190 HB3 -0.13 -0.02 0.11 -0.04 3.20 3.13 1gmyA1 HIS 190 HD2 -0.31 -0.01 -0.12 -0.04 6.97 6.48 1gmyA1 HIS 190 HE1 -0.41 0.03 -0.44 -0.04 7.75 6.89 1gmyA1 VAL 191 H -0.18 -0.03 0.29 -0.55 8.24 7.77 1gmyA1 VAL 191 HA -0.29 0.25 1.02 -0.75 4.13 4.36 1gmyA1 VAL 191 HB -0.09 0.00 0.06 -0.04 2.12 2.05 1gmyA1 VAL 191 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 1gmyA1 VAL 191 HG23 -0.02 0.00 0.07 -0.04 0.95 0.96 1gmyA1 THR 192 H -0.17 0.07 0.28 -0.55 8.28 7.92 1gmyA1 THR 192 HA -0.12 0.21 0.74 -0.75 4.39 4.46 1gmyA1 THR 192 HB -0.04 0.12 -0.28 -0.04 4.32 4.09 1gmyA1 THR 192 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1gmyA1 GLY 193 H 0.10 0.20 0.13 -0.55 8.43 8.31 1gmyA1 GLY 193 HA2 0.16 0.06 0.36 -0.51 4.01 4.08 1gmyA1 GLY 193 HA3 0.28 0.02 0.98 -0.51 4.01 4.79 1gmyA1 GLU 194 H 0.16 0.11 0.23 -0.55 8.60 8.56 1gmyA1 GLU 194 HA 0.15 0.14 0.64 -0.75 4.29 4.47 1gmyA1 GLU 194 HB2 0.08 0.05 0.10 -0.04 2.09 2.27 1gmyA1 GLU 194 HB3 0.08 -0.06 0.16 -0.04 1.99 2.13 1gmyA1 GLU 194 HG2 0.02 0.02 -0.59 -0.04 2.34 1.75 1gmyA1 GLU 194 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1gmyA1 MET 195 H 0.07 0.18 0.15 -0.55 8.47 8.33 1gmyA1 MET 195 HA -0.71 0.05 0.51 -0.75 4.52 3.62 1gmyA1 MET 195 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 1gmyA1 MET 195 HB3 -0.12 0.03 0.15 -0.04 2.03 2.06 1gmyA1 MET 195 HG2 -0.97 -0.01 -0.06 -0.04 2.63 1.54 1gmyA1 MET 195 HG3 -0.18 0.02 -0.03 -0.04 2.56 2.33 1gmyA1 MET 195 HE3 -0.14 0.02 -0.21 -0.04 2.10 1.73 1gmyA1 MET 196 H -0.24 0.72 0.48 -0.55 8.47 8.89 1gmyA1 MET 196 HA -0.06 0.09 0.56 -0.75 4.52 4.35 1gmyA1 MET 196 HB2 -0.09 0.07 -0.02 -0.04 2.15 2.07 1gmyA1 MET 196 HB3 -0.04 -0.02 0.06 -0.04 2.03 1.99 1gmyA1 MET 196 HG2 -0.01 -0.02 -0.13 -0.04 2.63 2.43 1gmyA1 MET 196 HG3 -0.00 -0.02 -0.15 -0.04 2.56 2.34 1gmyA1 MET 196 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1gmyA1 GLY 197 H -0.23 0.08 -0.03 -0.55 8.43 7.70 1gmyA1 GLY 197 HA2 -0.11 -0.01 0.27 -0.51 4.01 3.65 1gmyA1 GLY 197 HA3 -0.08 0.26 0.84 -0.51 4.01 4.52 1gmyA1 GLY 198 H -0.09 0.13 0.16 -0.55 8.43 8.09 1gmyA1 GLY 198 HA2 -0.20 0.15 0.67 -0.51 4.01 4.12 1gmyA1 GLY 198 HA3 -0.09 0.01 0.30 -0.51 4.01 3.72 1gmyA1 HIS 199 H -0.27 0.57 0.35 -0.55 8.41 8.51 1gmyA1 HIS 199 HA -0.11 0.09 0.88 -0.75 4.63 4.73 1gmyA1 HIS 199 HB2 -0.35 0.05 -0.22 -0.04 3.26 2.71 1gmyA1 HIS 199 HB3 -0.84 -0.02 0.04 -0.04 3.20 2.34 1gmyA1 HIS 199 HD2 -0.30 -0.03 -0.19 -0.04 6.97 6.40 1gmyA1 HIS 199 HE1 0.01 -0.05 0.01 -0.04 7.75 7.69 1gmyA1 ALA 200 H -0.25 0.06 0.10 -0.55 8.40 7.76 1gmyA1 ALA 200 HA -0.05 0.24 1.05 -0.75 4.34 4.83 1gmyA1 ALA 200 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.28 1gmyA1 ILE 201 H -0.02 0.66 0.33 -0.55 8.25 8.67 1gmyA1 ILE 201 HA -0.13 0.12 0.76 -0.75 4.18 4.18 1gmyA1 ILE 201 HB 0.00 0.10 0.05 -0.04 1.89 2.00 1gmyA1 ILE 201 HG12 0.30 -0.01 -0.26 -0.04 1.49 1.47 1gmyA1 ILE 201 HG13 0.17 -0.03 -0.26 -0.04 1.21 1.06 1gmyA1 ILE 201 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1gmyA1 ILE 201 HD13 -0.02 -0.03 -0.36 -0.04 0.88 0.43 1gmyA1 ARG 202 H -0.04 0.51 0.28 -0.55 8.46 8.65 1gmyA1 ARG 202 HA 0.02 0.33 1.13 -0.75 4.34 5.06 1gmyA1 ARG 202 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 1gmyA1 ARG 202 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 1gmyA1 ARG 202 HG2 0.07 -0.09 -0.32 -0.04 1.67 1.29 1gmyA1 ARG 202 HG3 0.06 0.14 -0.07 -0.04 1.67 1.76 1gmyA1 ARG 202 HD2 0.03 0.04 -0.21 -0.04 3.22 3.04 1gmyA1 ARG 202 HD3 -0.01 -0.12 -0.29 -0.04 3.22 2.75 1gmyA1 ILE 203 H 0.00 0.63 0.28 -0.55 8.25 8.61 1gmyA1 ILE 203 HA 0.02 0.15 0.91 -0.75 4.18 4.52 1gmyA1 ILE 203 HB -0.10 0.00 0.11 -0.04 1.89 1.87 1gmyA1 ILE 203 HG12 -0.16 -0.00 -0.19 -0.04 1.49 1.09 1gmyA1 ILE 203 HG13 -0.12 -0.04 -0.23 -0.04 1.21 0.78 1gmyA1 ILE 203 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.79 1gmyA1 ILE 203 HD13 -0.51 -0.01 -0.08 -0.04 0.88 0.24 1gmyA1 LEU 204 H 0.19 0.63 0.38 -0.55 8.37 9.01 1gmyA1 LEU 204 HA 0.26 0.24 1.12 -0.75 4.35 5.21 1gmyA1 LEU 204 HB2 0.19 -0.10 0.22 -0.04 1.64 1.90 1gmyA1 LEU 204 HB3 0.17 0.07 -0.09 -0.04 1.64 1.75 1gmyA1 LEU 204 HG 0.16 -0.02 -0.16 -0.04 1.64 1.58 1gmyA1 LEU 204 HD13 0.15 -0.00 -0.04 -0.04 0.93 1.00 1gmyA1 LEU 204 HD23 0.26 0.03 -0.12 -0.04 0.89 1.02 1gmyA1 GLY 205 H 0.41 0.27 0.27 -0.55 8.43 8.82 1gmyA1 GLY 205 HA2 0.44 0.06 0.29 -0.51 4.01 4.29 1gmyA1 GLY 205 HA3 0.10 0.16 0.66 -0.51 4.01 4.42 1gmyA1 TRP 206 H -0.29 0.61 0.47 -0.55 7.97 8.21 1gmyA1 TRP 206 HA -0.14 0.03 0.72 -0.75 4.62 4.48 1gmyA1 TRP 206 HB2 -0.53 0.14 0.30 -0.04 3.23 3.10 1gmyA1 TRP 206 HB3 -0.07 -0.01 -0.05 -0.04 3.23 3.06 1gmyA1 TRP 206 HD1 -0.25 0.14 -0.20 -0.04 7.22 6.87 1gmyA1 TRP 206 HE1 -0.10 0.34 -0.39 -0.04 10.20 10.01 1gmyA1 TRP 206 HE3 0.41 -0.07 -0.28 -0.04 7.59 7.60 1gmyA1 TRP 206 HZ2 -0.21 0.13 -0.13 -0.04 7.44 7.20 1gmyA1 TRP 206 HZ3 0.17 0.03 -0.07 -0.04 7.13 7.22 1gmyA1 TRP 206 HH2 -0.31 0.07 -0.05 -0.04 7.19 6.85 1gmyA1 GLY 207 H -0.72 0.55 0.39 -0.55 8.43 8.10 1gmyA1 GLY 207 HA2 -0.22 0.19 0.58 -0.51 4.01 4.06 1gmyA1 GLY 207 HA3 -0.52 0.01 0.36 -0.51 4.01 3.35 1gmyA1 VAL 208 H -0.03 0.29 0.08 -0.55 8.24 8.03 1gmyA1 VAL 208 HA 0.02 0.27 0.62 -0.75 4.13 4.28 1gmyA1 VAL 208 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 1gmyA1 VAL 208 HG13 0.01 -0.04 -0.46 -0.04 0.97 0.43 1gmyA1 VAL 208 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 1gmyA1 GLU 209 H 0.27 0.73 0.06 -0.55 8.60 9.11 1gmyA1 GLU 209 HA 0.12 0.15 0.90 -0.75 4.29 4.70 1gmyA1 GLU 209 HB2 0.09 -0.00 -0.08 -0.04 2.09 2.06 1gmyA1 GLU 209 HB3 0.07 0.02 0.12 -0.04 1.99 2.16 1gmyA1 GLU 209 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 1gmyA1 GLU 209 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1gmyA1 ASN 210 H 0.04 0.22 0.06 -0.55 8.53 8.30 1gmyA1 ASN 210 HA 0.02 0.05 0.32 -0.75 4.76 4.40 1gmyA1 ASN 210 HB2 0.02 0.14 -0.12 -0.04 2.88 2.87 1gmyA1 ASN 210 HB3 0.01 0.04 0.19 -0.04 2.79 2.99 1gmyA1 ASN 210 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1gmyA1 ASN 210 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1gmyA1 GLY 211 H 0.03 0.07 -0.30 -0.55 8.43 7.69 1gmyA1 GLY 211 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 1gmyA1 GLY 211 HA3 0.01 0.15 0.45 -0.51 4.01 4.10 1gmyA1 THR 212 H 0.05 0.44 -0.74 -0.55 8.28 7.47 1gmyA1 THR 212 HA 0.01 0.22 0.80 -0.75 4.39 4.67 1gmyA1 THR 212 HB 0.08 -0.04 0.14 -0.04 4.32 4.46 1gmyA1 THR 212 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1gmyA1 PRO 213 HA -0.10 0.23 0.76 -0.51 4.44 4.82 1gmyA1 PRO 213 HB2 -0.22 -0.03 0.07 -0.04 2.28 2.06 1gmyA1 PRO 213 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1gmyA1 PRO 213 HG2 -0.08 0.04 0.25 -0.04 2.03 2.21 1gmyA1 PRO 213 HG3 -0.08 0.03 0.15 -0.04 2.03 2.09 1gmyA1 PRO 213 HD2 -0.02 0.05 0.33 -0.04 3.68 4.00 1gmyA1 PRO 213 HD3 -0.03 0.30 0.26 -0.04 3.65 4.14 1gmyA1 TYR 214 H -0.42 0.67 0.42 -0.55 8.29 8.41 1gmyA1 TYR 214 HA -0.11 0.14 0.83 -0.75 4.56 4.65 1gmyA1 TYR 214 HB2 0.09 -0.03 -0.04 -0.04 3.06 3.04 1gmyA1 TYR 214 HB3 0.03 0.04 -0.39 -0.04 2.98 2.62 1gmyA1 TYR 214 HD2 0.06 0.11 -0.52 -0.04 7.15 6.77 1gmyA1 TYR 214 HE2 0.03 0.01 -0.42 -0.04 6.85 6.42 1gmyA1 TRP 215 H 0.36 0.57 0.32 -0.55 7.97 8.67 1gmyA1 TRP 215 HA 0.21 0.24 1.00 -0.75 4.62 5.32 1gmyA1 TRP 215 HB2 0.07 -0.06 0.06 -0.04 3.23 3.26 1gmyA1 TRP 215 HB3 0.08 0.07 -0.01 -0.04 3.23 3.34 1gmyA1 TRP 215 HD1 0.08 0.13 -0.15 -0.04 7.22 7.23 1gmyA1 TRP 215 HE1 0.03 -0.24 0.00 -0.04 10.20 9.95 1gmyA1 TRP 215 HE3 0.24 0.26 0.11 -0.04 7.59 8.15 1gmyA1 TRP 215 HZ2 -0.06 -0.17 0.02 -0.04 7.44 7.18 1gmyA1 TRP 215 HZ3 -0.01 0.05 -0.15 -0.04 7.13 6.98 1gmyA1 TRP 215 HH2 -0.21 0.10 0.04 -0.04 7.19 7.08 1gmyA1 LEU 216 H 0.46 0.65 0.11 -0.55 8.37 9.05 1gmyA1 LEU 216 HA 0.21 0.15 0.70 -0.75 4.35 4.66 1gmyA1 LEU 216 HB2 0.29 -0.01 -0.12 -0.04 1.64 1.76 1gmyA1 LEU 216 HB3 0.22 -0.11 -0.00 -0.04 1.64 1.71 1gmyA1 LEU 216 HG 0.14 0.02 -0.33 -0.04 1.64 1.42 1gmyA1 LEU 216 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 1gmyA1 LEU 216 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1gmyA1 VAL 217 H -0.11 0.80 0.41 -0.55 8.24 8.78 1gmyA1 VAL 217 HA -0.05 0.24 1.18 -0.75 4.13 4.75 1gmyA1 VAL 217 HB -1.82 -0.04 -0.09 -0.04 2.12 0.13 1gmyA1 VAL 217 HG13 -0.26 0.02 -0.27 -0.04 0.97 0.42 1gmyA1 VAL 217 HG23 -0.24 0.01 -0.39 -0.04 0.95 0.29 1gmyA1 ALA 218 H -0.03 0.71 0.38 -0.55 8.40 8.91 1gmyA1 ALA 218 HA -0.25 0.14 0.90 -0.75 4.34 4.38 1gmyA1 ALA 218 HB3 -0.15 0.02 0.10 -0.04 1.41 1.33 1gmyA1 ASN 219 H 0.01 0.63 0.33 -0.55 8.53 8.95 1gmyA1 ASN 219 HA -0.13 0.06 0.71 -0.75 4.76 4.65 1gmyA1 ASN 219 HB2 0.11 0.02 -0.04 -0.04 2.88 2.93 1gmyA1 ASN 219 HB3 -0.27 0.10 0.02 -0.04 2.79 2.61 1gmyA1 ASN 219 HD21 -3.54 -0.02 -0.08 -0.04 7.03 3.36 1gmyA1 ASN 219 HD22 -2.89 0.08 -0.11 -0.04 7.74 4.79 1gmyA1 SER 220 H -0.56 0.14 0.09 -0.55 8.46 7.58 1gmyA1 SER 220 HA -0.21 0.27 0.82 -0.75 4.49 4.62 1gmyA1 SER 220 HB2 -0.54 -0.13 0.09 -0.04 3.95 3.33 1gmyA1 SER 220 HB3 -0.19 0.07 -0.07 -0.04 3.93 3.70 1gmyA1 TRP 221 H -0.17 0.27 -0.24 -0.55 7.97 7.28 1gmyA1 TRP 221 HA -0.97 0.09 0.98 -0.75 4.62 3.97 1gmyA1 TRP 221 HB2 -0.56 0.09 0.08 -0.04 3.23 2.80 1gmyA1 TRP 221 HB3 -0.44 0.02 0.24 -0.04 3.23 3.01 1gmyA1 TRP 221 HD1 -0.73 0.16 -0.38 -0.04 7.22 6.22 1gmyA1 TRP 221 HE1 -0.17 -0.01 -0.05 -0.04 10.20 9.94 1gmyA1 TRP 221 HE3 -2.63 0.09 -0.03 -0.04 7.59 4.98 1gmyA1 TRP 221 HZ2 -0.64 -0.01 -0.07 -0.04 7.44 6.69 1gmyA1 TRP 221 HZ3 -0.36 0.07 -0.07 -0.04 7.13 6.74 1gmyA1 TRP 221 HH2 -0.26 -0.04 -0.10 -0.04 7.19 6.76 1gmyA1 ASN 222 H -0.02 0.48 -0.12 -0.55 8.53 8.33 1gmyA1 ASN 222 HA 0.06 0.09 0.12 -0.75 4.76 4.28 1gmyA1 ASN 222 HB2 0.17 -0.01 -0.29 -0.04 2.88 2.70 1gmyA1 ASN 222 HB3 0.18 -0.02 0.17 -0.04 2.79 3.08 1gmyA1 ASN 222 HD21 0.07 0.03 -0.01 -0.04 7.03 7.08 1gmyA1 ASN 222 HD22 0.09 -0.05 -0.01 -0.04 7.74 7.73 1gmyA1 THR 223 H 0.11 0.11 0.09 -0.55 8.28 8.03 1gmyA1 THR 223 HA 0.15 0.26 0.21 -0.75 4.39 4.26 1gmyA1 THR 223 HB 0.11 0.04 0.07 -0.04 4.32 4.49 1gmyA1 THR 223 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 1gmyA1 ASP 224 H 0.17 0.04 -0.18 -0.55 8.40 7.87 1gmyA1 ASP 224 HA 0.10 0.21 0.78 -0.75 4.63 4.96 1gmyA1 ASP 224 HB2 0.07 0.05 0.15 -0.04 2.71 2.94 1gmyA1 ASP 224 HB3 0.08 -0.06 0.03 -0.04 2.70 2.71 1gmyA1 TRP 225 H 0.37 0.19 -0.45 -0.55 7.97 7.54 1gmyA1 TRP 225 HA 0.13 0.19 0.82 -0.75 4.62 5.01 1gmyA1 TRP 225 HB2 0.25 0.02 0.08 -0.04 3.23 3.54 1gmyA1 TRP 225 HB3 0.26 0.03 -0.01 -0.04 3.23 3.47 1gmyA1 TRP 225 HD1 0.26 0.26 0.12 -0.04 7.22 7.82 1gmyA1 TRP 225 HE1 0.24 0.36 0.16 -0.04 10.20 10.91 1gmyA1 TRP 225 HE3 0.15 -0.01 -0.45 -0.04 7.59 7.24 1gmyA1 TRP 225 HZ2 -0.95 0.07 -0.06 -0.04 7.44 6.46 1gmyA1 TRP 225 HZ3 0.20 0.01 -0.45 -0.04 7.13 6.85 1gmyA1 TRP 225 HH2 -0.83 -0.08 -0.17 -0.04 7.19 6.07 1gmyA1 GLY 226 H -1.28 0.24 0.13 -0.55 8.43 6.97 1gmyA1 GLY 226 HA2 -0.91 0.36 0.23 -0.51 4.01 3.18 1gmyA1 GLY 226 HA3 -1.17 -0.01 0.29 -0.51 4.01 2.60 1gmyA1 ASP 227 H 0.15 0.59 0.15 -0.55 8.40 8.74 1gmyA1 ASP 227 HA 0.01 0.15 0.78 -0.75 4.63 4.82 1gmyA1 ASP 227 HB2 0.13 0.11 0.09 -0.04 2.71 3.00 1gmyA1 ASP 227 HB3 0.28 -0.01 0.08 -0.04 2.70 3.01 1gmyA1 ASN 228 H 0.07 0.36 -0.06 -0.55 8.53 8.36 1gmyA1 ASN 228 HA 0.14 0.30 0.40 -0.75 4.76 4.85 1gmyA1 ASN 228 HB2 0.24 0.12 0.01 -0.04 2.88 3.20 1gmyA1 ASN 228 HB3 0.20 -0.04 0.26 -0.04 2.79 3.17 1gmyA1 ASN 228 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1gmyA1 ASN 228 HD22 0.06 0.02 -0.15 -0.04 7.74 7.63 1gmyA1 GLY 229 H 0.24 0.30 -0.44 -0.55 8.43 8.00 1gmyA1 GLY 229 HA2 0.41 0.15 0.29 -0.51 4.01 4.34 1gmyA1 GLY 229 HA3 0.09 0.07 0.68 -0.51 4.01 4.34 1gmyA1 PHE 230 H 0.49 0.47 -0.37 -0.55 8.34 8.38 1gmyA1 PHE 230 HA 0.24 0.08 0.99 -0.75 4.62 5.17 1gmyA1 PHE 230 HB2 0.12 0.08 0.05 -0.04 3.15 3.35 1gmyA1 PHE 230 HB3 0.07 -0.03 0.14 -0.04 3.06 3.21 1gmyA1 PHE 230 HD2 0.06 0.06 -0.20 -0.04 7.28 7.17 1gmyA1 PHE 230 HE2 0.05 0.04 -0.04 -0.04 7.38 7.39 1gmyA1 PHE 230 HZ 0.04 0.12 -0.08 -0.04 7.32 7.36 1gmyA1 PHE 231 H 0.13 0.72 0.41 -0.55 8.34 9.04 1gmyA1 PHE 231 HA 0.05 0.08 0.43 -0.75 4.62 4.43 1gmyA1 PHE 231 HB2 -1.20 -0.01 0.08 -0.04 3.15 1.98 1gmyA1 PHE 231 HB3 -0.12 0.10 -0.21 -0.04 3.06 2.79 1gmyA1 PHE 231 HD2 0.18 0.07 -0.38 -0.04 7.28 7.12 1gmyA1 PHE 231 HE2 -0.20 -0.03 -0.27 -0.04 7.38 6.84 1gmyA1 PHE 231 HZ -0.44 -0.02 -0.23 -0.04 7.32 6.58 1gmyA1 LYS 232 H 0.15 0.29 0.21 -0.55 8.42 8.51 1gmyA1 LYS 232 HA 0.10 0.42 1.04 -0.75 4.32 5.13 1gmyA1 LYS 232 HB2 0.02 0.22 0.08 -0.04 1.87 2.16 1gmyA1 LYS 232 HB3 -0.20 -0.05 -0.05 -0.04 1.79 1.45 1gmyA1 LYS 232 HG2 -0.22 0.03 -0.12 -0.04 1.46 1.10 1gmyA1 LYS 232 HG3 -0.05 -0.04 -0.24 -0.04 1.46 1.09 1gmyA1 LYS 232 HD2 -0.40 -0.04 -0.21 -0.04 1.69 0.99 1gmyA1 LYS 232 HD3 -1.94 -0.03 -0.21 -0.04 1.68 -0.54 1gmyA1 LYS 232 HE2 -0.34 -0.02 -0.13 -0.04 2.99 2.46 1gmyA1 LYS 232 HE3 -0.21 0.02 -0.15 -0.04 2.99 2.61 1gmyA1 ILE 233 H 0.31 0.45 0.31 -0.55 8.25 8.77 1gmyA1 ILE 233 HA 0.42 0.19 0.95 -0.75 4.18 4.98 1gmyA1 ILE 233 HB 0.52 0.02 -0.13 -0.04 1.89 2.26 1gmyA1 ILE 233 HG12 0.41 0.12 -0.13 -0.04 1.49 1.84 1gmyA1 ILE 233 HG13 0.59 0.04 0.10 -0.04 1.21 1.90 1gmyA1 ILE 233 HG23 0.22 0.01 -0.10 -0.04 0.93 1.01 1gmyA1 ILE 233 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 1gmyA1 LEU 234 H 0.17 0.52 0.21 -0.55 8.37 8.73 1gmyA1 LEU 234 HA 0.06 0.23 0.48 -0.75 4.35 4.37 1gmyA1 LEU 234 HB2 -0.23 0.10 0.15 -0.04 1.64 1.62 1gmyA1 LEU 234 HB3 -0.34 -0.15 0.15 -0.04 1.64 1.26 1gmyA1 LEU 234 HG -0.03 -0.08 -0.34 -0.04 1.64 1.15 1gmyA1 LEU 234 HD13 -0.05 0.07 0.08 -0.04 0.93 0.99 1gmyA1 LEU 234 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 1gmyA1 ARG 235 H -0.07 0.71 0.19 -0.55 8.46 8.73 1gmyA1 ARG 235 HA 0.04 0.04 0.86 -0.75 4.34 4.53 1gmyA1 ARG 235 HB2 -1.36 0.01 -0.30 -0.04 1.90 0.21 1gmyA1 ARG 235 HB3 -0.50 0.02 -0.38 -0.04 1.80 0.90 1gmyA1 ARG 235 HG2 -0.54 0.01 -0.33 -0.04 1.67 0.77 1gmyA1 ARG 235 HG3 -0.97 -0.16 -0.01 -0.04 1.67 0.49 1gmyA1 ARG 235 HD2 -1.32 -0.02 -0.06 -0.04 3.22 1.78 1gmyA1 ARG 235 HD3 -2.63 0.04 -0.09 -0.04 3.22 0.50 1gmyA1 GLY 236 H 0.17 0.07 0.13 -0.55 8.43 8.26 1gmyA1 GLY 236 HA2 0.01 -0.04 0.36 -0.51 4.01 3.84 1gmyA1 GLY 236 HA3 -0.05 0.29 0.64 -0.51 4.01 4.39 1gmyA1 GLN 237 H 0.13 0.06 -0.25 -0.55 8.47 7.87 1gmyA1 GLN 237 HA 0.08 0.29 0.83 -0.75 4.36 4.80 1gmyA1 GLN 237 HB2 0.11 -0.04 -0.05 -0.04 2.15 2.13 1gmyA1 GLN 237 HB3 0.10 0.04 0.13 -0.04 2.02 2.24 1gmyA1 GLN 237 HG2 0.03 0.13 -0.15 -0.04 2.40 2.38 1gmyA1 GLN 237 HG3 0.02 0.02 -0.33 -0.04 2.39 2.06 1gmyA1 GLN 237 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 1gmyA1 GLN 237 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1gmyA1 ASP 238 H 0.18 0.05 -0.09 -0.55 8.40 7.98 1gmyA1 ASP 238 HA 0.17 -0.09 0.23 -0.75 4.63 4.19 1gmyA1 ASP 238 HB2 0.10 0.07 -0.11 -0.04 2.71 2.73 1gmyA1 ASP 238 HB3 0.10 0.20 0.02 -0.04 2.70 2.98 1gmyA1 HIS 239 H 0.31 0.04 -0.28 -0.55 8.41 7.94 1gmyA1 HIS 239 HA 0.14 0.15 0.32 -0.75 4.63 4.48 1gmyA1 HIS 239 HB2 0.15 -0.01 -0.02 -0.04 3.26 3.34 1gmyA1 HIS 239 HB3 0.20 0.09 0.09 -0.04 3.20 3.53 1gmyA1 HIS 239 HD2 0.23 0.04 -0.04 -0.04 6.97 7.16 1gmyA1 HIS 239 HE1 0.04 0.25 0.08 -0.04 7.75 8.08 1gmyA1 CYS 240 H -0.10 0.22 0.25 -0.55 8.50 8.32 1gmyA1 CYS 240 HA 0.07 0.07 0.40 -0.75 4.58 4.36 1gmyA1 CYS 240 HB2 0.24 0.19 -0.03 -0.04 2.97 3.33 1gmyA1 CYS 240 HB3 0.31 -0.05 0.32 -0.04 2.97 3.51 1gmyA1 GLY 241 H 0.11 0.56 -0.42 -0.55 8.43 8.13 1gmyA1 GLY 241 HA2 0.08 0.04 0.27 -0.51 4.01 3.89 1gmyA1 GLY 241 HA3 0.08 0.11 0.49 -0.51 4.01 4.18 1gmyA1 ILE 242 H 0.16 0.48 -0.48 -0.55 8.25 7.87 1gmyA1 ILE 242 HA 0.08 0.24 0.24 -0.75 4.18 3.99 1gmyA1 ILE 242 HB 0.13 0.17 0.02 -0.04 1.89 2.17 1gmyA1 ILE 242 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 1gmyA1 ILE 242 HG13 -0.33 -0.03 -0.07 -0.04 1.21 0.73 1gmyA1 ILE 242 HG23 0.30 -0.02 -0.10 -0.04 0.93 1.08 1gmyA1 ILE 242 HD13 -0.13 0.01 -0.16 -0.04 0.88 0.56 1gmyA1 GLU 243 H 0.08 -0.02 -0.44 -0.55 8.60 7.67 1gmyA1 GLU 243 HA -0.13 0.27 0.79 -0.75 4.29 4.46 1gmyA1 GLU 243 HB2 0.12 -0.08 -0.01 -0.04 2.09 2.07 1gmyA1 GLU 243 HB3 0.07 0.00 0.00 -0.04 1.99 2.02 1gmyA1 GLU 243 HG2 0.31 0.07 -0.08 -0.04 2.34 2.60 1gmyA1 GLU 243 HG3 0.16 0.10 -0.28 -0.04 2.34 2.28 1gmyA1 SER 244 H 0.02 0.58 -0.20 -0.55 8.46 8.31 1gmyA1 SER 244 HA 0.01 0.18 0.82 -0.75 4.49 4.75 1gmyA1 SER 244 HB2 0.02 0.01 0.13 -0.04 3.95 4.08 1gmyA1 SER 244 HB3 0.04 -0.12 0.03 -0.04 3.93 3.83 1gmyA1 GLU 245 H -0.02 0.15 -0.12 -0.55 8.60 8.07 1gmyA1 GLU 245 HA -0.01 0.22 0.80 -0.75 4.29 4.55 1gmyA1 GLU 245 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 1gmyA1 GLU 245 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1gmyA1 GLU 245 HG2 0.02 -0.05 -0.41 -0.04 2.34 1.86 1gmyA1 GLU 245 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.16 1gmyA1 VAL 246 H -0.06 0.18 -0.16 -0.55 8.24 7.64 1gmyA1 VAL 246 HA -0.12 0.34 0.82 -0.75 4.13 4.42 1gmyA1 VAL 246 HB -0.10 0.02 0.09 -0.04 2.12 2.08 1gmyA1 VAL 246 HG13 -0.15 0.02 -0.13 -0.04 0.97 0.67 1gmyA1 VAL 246 HG23 -0.20 -0.05 -0.02 -0.04 0.95 0.64 1gmyA1 VAL 247 H -0.24 0.68 0.42 -0.55 8.24 8.56 1gmyA1 VAL 247 HA -0.34 0.19 1.01 -0.75 4.13 4.24 1gmyA1 VAL 247 HB -0.50 0.00 0.00 -0.04 2.12 1.58 1gmyA1 VAL 247 HG13 -0.09 -0.02 -0.37 -0.04 0.97 0.44 1gmyA1 VAL 247 HG23 -0.45 0.01 -0.17 -0.04 0.95 0.30 1gmyA1 ALA 248 H -0.91 0.64 0.35 -0.55 8.40 7.93 1gmyA1 ALA 248 HA -2.78 0.10 0.63 -0.75 4.34 1.54 1gmyA1 ALA 248 HB3 -0.44 0.02 -0.02 -0.04 1.41 0.93 1gmyA1 GLY 249 H -0.21 0.44 0.20 -0.55 8.43 8.32 1gmyA1 GLY 249 HA2 -0.33 -0.07 0.32 -0.51 4.01 3.42 1gmyA1 GLY 249 HA3 0.44 0.22 0.49 -0.51 4.01 4.65 1gmyA1 ILE 250 H 0.33 0.10 0.14 -0.55 8.25 8.27 1gmyA1 ILE 250 HA 0.24 0.27 0.77 -0.75 4.18 4.70 1gmyA1 ILE 250 HB 0.26 -0.11 0.08 -0.04 1.89 2.08 1gmyA1 ILE 250 HG12 0.41 -0.12 -0.06 -0.04 1.49 1.67 1gmyA1 ILE 250 HG13 0.17 0.01 -0.03 -0.04 1.21 1.32 1gmyA1 ILE 250 HG23 -0.03 0.08 -0.00 -0.04 0.93 0.93 1gmyA1 ILE 250 HD13 0.23 0.04 -0.13 -0.04 0.88 0.98 1gmyA1 PRO 251 HA -0.00 0.03 0.58 -0.51 4.44 4.54 1gmyA1 PRO 251 HB2 -0.22 0.00 -0.13 -0.04 2.28 1.90 1gmyA1 PRO 251 HB3 0.30 0.05 -0.03 -0.04 2.02 2.30 1gmyA1 PRO 251 HG2 0.09 0.19 -0.36 -0.04 2.03 1.91 1gmyA1 PRO 251 HG3 0.38 0.02 -0.10 -0.04 2.03 2.29 1gmyA1 PRO 251 HD2 -0.35 0.11 0.21 -0.04 3.68 3.60 1gmyA1 PRO 251 HD3 0.17 0.21 0.30 -0.04 3.65 4.29 1gmyA1 ARG 252 H -0.14 0.78 0.33 -0.55 8.46 8.89 1gmyA1 ARG 252 HA 0.05 0.03 0.66 -0.75 4.34 4.32 1gmyA1 ARG 252 HB2 -0.06 0.01 -0.42 -0.04 1.90 1.38 1gmyA1 ARG 252 HB3 -0.03 0.07 -0.04 -0.04 1.80 1.76 1gmyA1 ARG 252 HG2 0.02 0.08 -0.18 -0.04 1.67 1.55 1gmyA1 ARG 252 HG3 0.07 -0.06 -0.01 -0.04 1.67 1.63 1gmyA1 ARG 252 HD2 -0.12 0.08 -0.07 -0.04 3.22 3.08 1gmyA1 ARG 252 HD3 -0.14 -0.02 -0.09 -0.04 3.22 2.93 1gmyA1 THR 253 H 0.13 0.13 0.03 -0.55 8.28 8.02 1gmyA1 THR 253 HA 0.20 0.11 0.12 -0.75 4.39 4.06 1gmyA1 THR 253 HB 0.08 -0.02 0.04 -0.04 4.32 4.38 1gmyA1 THR 253 HG23 0.07 0.01 0.03 -0.04 1.22 1.28