============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 9 1.000 -10.099 19.844 20.577 -99.200 -91.000 HIS 11 0.900 -9.285 26.398 20.501 -99.200 -91.000 TRP 17 1.040 -9.021 46.695 13.735 -99.200 -91.000 TRP6 17 1.020 -9.151 47.703 11.618 -99.200 -91.000 TYR 27 0.840 3.414 40.326 12.195 -99.200 -91.000 HIS 30 0.900 -0.638 39.227 15.911 -99.200 -91.000 PHE 34 1.000 -4.566 33.705 15.642 -99.200 -91.000 TRP 42 1.040 -5.216 16.844 21.437 -99.200 -91.000 TRP6 42 1.020 -4.062 15.569 23.059 -99.200 -91.000 TRP 43 1.040 -1.496 19.381 26.140 -99.200 -91.000 TRP6 43 1.020 -0.765 17.273 26.904 -99.200 -91.000 TYR 46 0.840 -8.987 14.503 23.109 -99.200 -91.000 HIS 47 0.900 -3.973 16.534 32.261 -99.200 -91.000 TRP 52 1.040 0.447 23.435 27.089 -99.200 -91.000 TRP6 52 1.020 0.523 25.001 25.315 -99.200 -91.000 TYR 53 0.840 -3.063 28.716 35.635 -99.200 -91.000 HIS 54 0.900 -5.662 20.186 35.521 -99.200 -91.000 PHE 65 1.000 5.177 24.362 22.228 -99.200 -91.000 PHE 71 1.000 3.202 30.855 8.346 -99.200 -91.000 HIS 79 0.900 -15.203 32.727 5.894 -99.200 -91.000 HIS 84 0.900 -9.808 20.545 10.864 -99.200 -91.000 TRP 86 1.040 -2.892 14.797 13.771 -99.200 -91.000 TRP6 86 1.020 -3.261 16.569 12.243 -99.200 -91.000 PHE 97 1.000 0.143 17.893 21.102 -99.200 -91.000 PHE 109 1.000 -2.269 28.050 11.021 -99.200 -91.000 PHE 113 1.000 2.819 24.292 15.939 -99.200 -91.000 PHE 117 1.000 5.593 14.775 27.650 -99.200 -91.000 PHE 123 1.000 12.796 24.981 32.520 -99.200 -91.000 HIS 131 0.900 0.253 10.974 34.460 -99.200 -91.000 HIS 139 0.900 -7.221 10.943 21.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oafB1 LEU 0 HA -0.00 -0.03 0.01 -0.75 4.35 3.57 2oafB1 GLN 2 HA 0.09 -0.06 0.15 -0.75 4.36 3.79 2oafB1 GLN 2 HB2 0.11 -0.03 0.02 -0.04 2.15 2.21 2oafB1 GLN 2 HB3 0.18 -0.05 0.18 -0.04 2.02 2.28 2oafB1 GLN 2 HG2 0.43 0.02 -0.34 -0.04 2.40 2.47 2oafB1 GLN 2 HG3 0.14 0.01 -0.09 -0.04 2.39 2.41 2oafB1 GLN 2 HE21 0.13 0.10 -0.02 -0.04 6.97 7.14 2oafB1 GLN 2 HE22 0.10 -0.03 -0.04 -0.04 7.69 7.68 2oafB1 PRO 3 HA 0.08 -0.01 0.44 -0.51 4.44 4.45 2oafB1 PRO 3 HB2 -0.03 0.06 -0.07 -0.04 2.28 2.20 2oafB1 PRO 3 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2oafB1 PRO 3 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2oafB1 PRO 3 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2oafB1 PRO 3 HD2 0.06 0.12 0.12 -0.04 3.68 3.94 2oafB1 PRO 3 HD3 0.05 0.09 0.10 -0.04 3.65 3.84 2oafB1 ARG 4 H -0.06 0.01 0.13 -0.55 8.46 8.00 2oafB1 ARG 4 HA -1.29 0.19 0.35 -0.75 4.34 2.84 2oafB1 ARG 4 HB2 -0.58 0.08 -0.01 -0.04 1.90 1.36 2oafB1 ARG 4 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.73 2oafB1 ARG 4 HG2 -0.12 -0.08 0.11 -0.04 1.67 1.53 2oafB1 ARG 4 HG3 -0.22 0.00 -0.08 -0.04 1.67 1.34 2oafB1 ARG 4 HD2 -0.36 0.04 -0.04 -0.04 3.22 2.82 2oafB1 ARG 4 HD3 -0.11 -0.02 0.02 -0.04 3.22 3.07 2oafB1 PRO 5 HA -0.23 0.08 0.59 -0.51 4.44 4.37 2oafB1 PRO 5 HB2 -0.20 -0.18 0.04 -0.04 2.28 1.90 2oafB1 PRO 5 HB3 -0.28 0.10 0.10 -0.04 2.02 1.90 2oafB1 PRO 5 HG2 -0.51 -0.08 -0.03 -0.04 2.03 1.36 2oafB1 PRO 5 HG3 -0.71 0.19 0.03 -0.04 2.03 1.50 2oafB1 PRO 5 HD2 -2.29 0.04 0.14 -0.04 3.68 1.53 2oafB1 PRO 5 HD3 -1.56 0.31 0.16 -0.04 3.65 2.51 2oafB1 ASP 6 H -0.10 0.14 0.15 -0.55 8.40 8.04 2oafB1 ASP 6 HA -0.04 0.09 0.46 -0.75 4.63 4.39 2oafB1 ASP 6 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 2oafB1 ASP 6 HB3 -0.02 0.02 0.00 -0.04 2.70 2.67 2oafB1 SER 7 H -0.07 0.00 -0.33 -0.55 8.46 7.52 2oafB1 SER 7 HA 0.05 0.09 0.43 -0.75 4.49 4.31 2oafB1 SER 7 HB2 0.09 0.04 0.08 -0.04 3.95 4.13 2oafB1 SER 7 HB3 0.01 -0.08 0.04 -0.04 3.93 3.85 2oafB1 ALA 8 H -0.03 0.31 -0.53 -0.55 8.40 7.60 2oafB1 ALA 8 HA 0.27 0.06 0.28 -0.75 4.34 4.20 2oafB1 ALA 8 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.39 2oafB1 PHE 9 H 0.58 0.28 0.34 -0.55 8.34 8.99 2oafB1 PHE 9 HA 0.15 0.03 0.67 -0.75 4.62 4.71 2oafB1 PHE 9 HB2 0.38 0.04 0.21 -0.04 3.15 3.74 2oafB1 PHE 9 HB3 0.52 0.12 0.24 -0.04 3.06 3.90 2oafB1 PHE 9 HD2 0.14 0.01 -0.04 -0.04 7.28 7.35 2oafB1 PHE 9 HE2 -0.04 -0.07 -0.12 -0.04 7.38 7.11 2oafB1 PHE 9 HZ -0.02 -0.08 -0.05 -0.04 7.32 7.13 2oafB1 VAL 10 H -0.57 0.17 0.16 -0.55 8.24 7.46 2oafB1 VAL 10 HA -0.29 0.33 0.88 -0.75 4.13 4.29 2oafB1 VAL 10 HB -0.32 -0.03 0.09 -0.04 2.12 1.82 2oafB1 VAL 10 HG13 -0.34 -0.04 -0.27 -0.04 0.97 0.27 2oafB1 VAL 10 HG23 -0.50 0.05 -0.21 -0.04 0.95 0.25 2oafB1 HIS 11 H -0.11 0.70 0.24 -0.55 8.41 8.70 2oafB1 HIS 11 HA -0.26 0.11 0.87 -0.75 4.63 4.60 2oafB1 HIS 11 HB2 0.13 0.05 0.06 -0.04 3.26 3.47 2oafB1 HIS 11 HB3 0.03 -0.00 0.18 -0.04 3.20 3.36 2oafB1 HIS 11 HD2 0.05 -0.05 -0.26 -0.04 6.97 6.67 2oafB1 HIS 11 HE1 0.02 -0.07 0.02 -0.04 7.75 7.68 2oafB1 ASP 12 H -0.37 0.15 0.11 -0.55 8.40 7.74 2oafB1 ASP 12 HA -0.22 0.17 0.68 -0.75 4.63 4.50 2oafB1 ASP 12 HB2 -0.22 -0.02 0.11 -0.04 2.71 2.54 2oafB1 ASP 12 HB3 -0.17 -0.03 -0.10 -0.04 2.70 2.37 2oafB1 VAL 13 H -0.19 0.72 0.35 -0.55 8.24 8.57 2oafB1 VAL 13 HA -0.19 0.11 0.81 -0.75 4.13 4.10 2oafB1 VAL 13 HB -0.21 0.01 0.13 -0.04 2.12 2.02 2oafB1 VAL 13 HG13 -0.57 -0.02 -0.17 -0.04 0.97 0.17 2oafB1 VAL 13 HG23 0.05 0.03 -0.17 -0.04 0.95 0.81 2oafB1 ARG 14 H -0.12 0.19 0.08 -0.55 8.46 8.06 2oafB1 ARG 14 HA -0.09 0.09 0.77 -0.75 4.34 4.36 2oafB1 ARG 14 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 2oafB1 ARG 14 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 2oafB1 ARG 14 HG2 -0.02 0.05 -0.23 -0.04 1.67 1.44 2oafB1 ARG 14 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 2oafB1 ARG 14 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2oafB1 ARG 14 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2oafB1 VAL 15 H -0.08 0.26 0.16 -0.55 8.24 8.03 2oafB1 VAL 15 HA -0.08 0.10 0.74 -0.75 4.13 4.13 2oafB1 VAL 15 HB -0.01 0.16 -0.10 -0.04 2.12 2.13 2oafB1 VAL 15 HG13 0.12 -0.02 -0.36 -0.04 0.97 0.67 2oafB1 VAL 15 HG23 -0.26 0.00 -0.14 -0.04 0.95 0.51 2oafB1 THR 16 H 0.09 0.14 0.11 -0.55 8.28 8.08 2oafB1 THR 16 HA 0.09 0.31 0.95 -0.75 4.39 4.99 2oafB1 THR 16 HB 0.13 -0.05 0.13 -0.04 4.32 4.48 2oafB1 THR 16 HG23 0.04 0.06 -0.33 -0.04 1.22 0.95 2oafB1 TRP 17 H 0.30 0.22 0.13 -0.55 7.97 8.08 2oafB1 TRP 17 HA 0.03 0.11 0.40 -0.75 4.62 4.40 2oafB1 TRP 17 HB2 0.01 0.05 0.13 -0.04 3.23 3.38 2oafB1 TRP 17 HB3 0.01 -0.06 0.13 -0.04 3.23 3.27 2oafB1 TRP 17 HD1 0.01 -0.05 -0.15 -0.04 7.22 6.99 2oafB1 TRP 17 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 2oafB1 TRP 17 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 2oafB1 TRP 17 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 2oafB1 TRP 17 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 2oafB1 TRP 17 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2oafB1 GLY 18 H 0.24 0.04 -0.30 -0.55 8.43 7.86 2oafB1 GLY 18 HA2 -0.06 0.13 0.32 -0.51 4.01 3.89 2oafB1 GLY 18 HA3 0.09 0.01 0.25 -0.51 4.01 3.85 2oafB1 ASP 19 H 0.05 0.34 -0.33 -0.55 8.40 7.92 2oafB1 ASP 19 HA -0.13 0.10 0.64 -0.75 4.63 4.49 2oafB1 ASP 19 HB2 0.16 0.15 0.03 -0.04 2.71 3.01 2oafB1 ASP 19 HB3 0.29 -0.05 0.07 -0.04 2.70 2.97 2oafB1 CYS 20 H -0.10 0.47 -0.31 -0.55 8.50 8.01 2oafB1 CYS 20 HA 0.04 0.04 0.57 -0.75 4.58 4.47 2oafB1 CYS 20 HB2 -0.29 0.14 0.02 -0.04 2.97 2.80 2oafB1 CYS 20 HB3 -0.12 -0.02 -0.19 -0.04 2.97 2.60 2oafB1 ASP 21 H -0.03 0.50 0.26 -0.55 8.40 8.57 2oafB1 ASP 21 HA -0.16 0.24 0.73 -0.75 4.63 4.69 2oafB1 ASP 21 HB2 -0.12 0.05 0.22 -0.04 2.71 2.81 2oafB1 ASP 21 HB3 -0.09 -0.02 0.11 -0.04 2.70 2.66 2oafB1 PRO 22 HA -0.12 0.18 0.70 -0.51 4.44 4.70 2oafB1 PRO 22 HB2 -0.05 0.02 0.03 -0.04 2.28 2.23 2oafB1 PRO 22 HB3 -0.06 0.05 0.15 -0.04 2.02 2.13 2oafB1 PRO 22 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 2oafB1 PRO 22 HG3 -0.10 0.08 0.08 -0.04 2.03 2.05 2oafB1 PRO 22 HD2 -0.11 0.07 0.21 -0.04 3.68 3.82 2oafB1 PRO 22 HD3 -0.15 0.15 0.21 -0.04 3.65 3.82 2oafB1 ALA 23 H -0.04 0.03 -0.36 -0.55 8.40 7.48 2oafB1 ALA 23 HA -0.01 0.17 0.64 -0.75 4.34 4.38 2oafB1 ALA 23 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2oafB1 LYS 24 H -0.07 0.46 -0.36 -0.55 8.42 7.90 2oafB1 LYS 24 HA -0.07 0.08 0.22 -0.75 4.32 3.79 2oafB1 LYS 24 HB2 0.01 0.17 0.00 -0.04 1.87 2.01 2oafB1 LYS 24 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 2oafB1 LYS 24 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.32 2oafB1 LYS 24 HG3 -0.01 0.05 -0.44 -0.04 1.46 1.02 2oafB1 LYS 24 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 2oafB1 LYS 24 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.60 2oafB1 LYS 24 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2oafB1 LYS 24 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2oafB1 ILE 25 H -0.01 0.02 -0.18 -0.55 8.25 7.52 2oafB1 ILE 25 HA 0.04 0.21 0.76 -0.75 4.18 4.44 2oafB1 ILE 25 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 2oafB1 ILE 25 HG12 0.01 -0.07 -0.22 -0.04 1.49 1.17 2oafB1 ILE 25 HG13 0.02 0.02 -0.33 -0.04 1.21 0.88 2oafB1 ILE 25 HG23 0.03 0.05 -0.26 -0.04 0.93 0.71 2oafB1 ILE 25 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 2oafB1 ALA 26 H 0.10 0.70 0.24 -0.55 8.40 8.89 2oafB1 ALA 26 HA 0.15 0.13 0.21 -0.75 4.34 4.07 2oafB1 ALA 26 HB3 0.24 -0.02 -0.02 -0.04 1.41 1.57 2oafB1 TYR 27 H 0.23 0.61 0.39 -0.55 8.29 8.97 2oafB1 TYR 27 HA -0.12 0.03 0.61 -0.75 4.56 4.33 2oafB1 TYR 27 HB2 -0.13 0.07 0.11 -0.04 3.06 3.07 2oafB1 TYR 27 HB3 -0.37 0.05 0.13 -0.04 2.98 2.75 2oafB1 TYR 27 HD2 -0.49 0.05 0.03 -0.04 7.15 6.70 2oafB1 TYR 27 HE2 -0.18 0.07 0.03 -0.04 6.85 6.72 2oafB1 THR 28 H -0.43 0.17 0.21 -0.55 8.28 7.68 2oafB1 THR 28 HA -0.53 0.10 0.35 -0.75 4.39 3.56 2oafB1 THR 28 HB -0.64 -0.04 0.13 -0.04 4.32 3.74 2oafB1 THR 28 HG23 -0.77 0.02 -0.03 -0.04 1.22 0.40 2oafB1 GLY 29 H -2.02 0.05 -0.22 -0.55 8.43 5.70 2oafB1 GLY 29 HA2 -0.41 0.08 0.34 -0.51 4.01 3.51 2oafB1 GLY 29 HA3 -0.59 0.03 0.26 -0.51 4.01 3.21 2oafB1 HIS 30 H -0.41 0.52 -0.37 -0.55 8.41 7.61 2oafB1 HIS 30 HA -0.25 0.08 0.66 -0.75 4.63 4.37 2oafB1 HIS 30 HB2 -0.26 0.16 0.04 -0.04 3.26 3.17 2oafB1 HIS 30 HB3 -0.53 -0.07 0.05 -0.04 3.20 2.60 2oafB1 HIS 30 HD2 -0.06 0.02 -0.07 -0.04 6.97 6.81 2oafB1 HIS 30 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.77 2oafB1 LEU 31 H -0.29 0.46 -0.13 -0.55 8.37 7.86 2oafB1 LEU 31 HA -0.31 -0.02 0.29 -0.75 4.35 3.56 2oafB1 LEU 31 HB2 -0.18 0.16 0.11 -0.04 1.64 1.69 2oafB1 LEU 31 HB3 -0.33 -0.04 -0.02 -0.04 1.64 1.22 2oafB1 LEU 31 HG -0.17 0.10 -0.09 -0.04 1.64 1.44 2oafB1 LEU 31 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.75 2oafB1 LEU 31 HD23 0.30 -0.03 -0.11 -0.04 0.89 1.01 2oafB1 PRO 32 HA -0.00 0.06 0.40 -0.51 4.44 4.38 2oafB1 PRO 32 HB2 -0.07 0.04 -0.07 -0.04 2.28 2.14 2oafB1 PRO 32 HB3 0.00 0.03 0.00 -0.04 2.02 2.01 2oafB1 PRO 32 HG2 -0.08 0.06 -0.01 -0.04 2.03 1.97 2oafB1 PRO 32 HG3 0.00 0.04 -0.01 -0.04 2.03 2.02 2oafB1 PRO 32 HD2 -0.18 0.18 -0.41 -0.04 3.68 3.22 2oafB1 PRO 32 HD3 -0.17 0.29 0.11 -0.04 3.65 3.85 2oafB1 ARG 33 H -0.15 0.27 -0.36 -0.55 8.46 7.66 2oafB1 ARG 33 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2oafB1 ARG 33 HB2 -0.05 0.00 0.10 -0.04 1.90 1.91 2oafB1 ARG 33 HB3 -0.24 0.27 0.14 -0.04 1.80 1.93 2oafB1 ARG 33 HG2 0.10 0.00 -0.27 -0.04 1.67 1.46 2oafB1 ARG 33 HG3 0.07 -0.07 0.01 -0.04 1.67 1.64 2oafB1 ARG 33 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.19 2oafB1 ARG 33 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 2oafB1 PHE 34 H -0.21 0.41 -0.18 -0.55 8.34 7.81 2oafB1 PHE 34 HA 0.10 0.01 0.44 -0.75 4.62 4.43 2oafB1 PHE 34 HB2 0.17 0.15 0.06 -0.04 3.15 3.49 2oafB1 PHE 34 HB3 0.20 -0.03 -0.06 -0.04 3.06 3.13 2oafB1 PHE 34 HD2 0.15 -0.02 -0.07 -0.04 7.28 7.30 2oafB1 PHE 34 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.30 2oafB1 PHE 34 HZ 0.05 -0.07 -0.04 -0.04 7.32 7.21 2oafB1 ALA 35 H 0.10 0.49 -0.15 -0.55 8.40 8.30 2oafB1 ALA 35 HA 0.18 0.04 0.36 -0.75 4.34 4.17 2oafB1 ALA 35 HB3 -0.10 0.02 0.00 -0.04 1.41 1.29 2oafB1 LEU 36 H -0.06 0.59 -0.18 -0.55 8.37 8.18 2oafB1 LEU 36 HA 0.01 0.03 0.45 -0.75 4.35 4.08 2oafB1 LEU 36 HB2 0.03 0.15 0.17 -0.04 1.64 1.94 2oafB1 LEU 36 HB3 0.34 -0.06 -0.02 -0.04 1.64 1.86 2oafB1 LEU 36 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 2oafB1 LEU 36 HD13 -0.43 0.04 -0.07 -0.04 0.93 0.43 2oafB1 LEU 36 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 2oafB1 GLU 37 H 0.10 0.60 -0.16 -0.55 8.60 8.59 2oafB1 GLU 37 HA -0.05 -0.05 0.49 -0.75 4.29 3.93 2oafB1 GLU 37 HB2 0.15 0.04 0.14 -0.04 2.09 2.38 2oafB1 GLU 37 HB3 0.20 0.19 0.17 -0.04 1.99 2.51 2oafB1 GLU 37 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.21 2oafB1 GLU 37 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 2oafB1 ALA 38 H 0.06 0.45 -0.36 -0.55 8.40 8.00 2oafB1 ALA 38 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 2oafB1 ALA 38 HB3 0.16 0.10 0.05 -0.04 1.41 1.67 2oafB1 ILE 39 H -0.15 0.42 -0.15 -0.55 8.25 7.83 2oafB1 ILE 39 HA -0.31 0.08 0.48 -0.75 4.18 3.68 2oafB1 ILE 39 HB -0.08 0.07 0.15 -0.04 1.89 1.99 2oafB1 ILE 39 HG12 -0.42 0.00 -0.07 -0.04 1.49 0.96 2oafB1 ILE 39 HG13 -0.23 0.17 -0.01 -0.04 1.21 1.10 2oafB1 ILE 39 HG23 -0.46 -0.02 -0.14 -0.04 0.93 0.27 2oafB1 ILE 39 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.62 2oafB1 ASP 40 H -0.66 0.73 -0.03 -0.55 8.40 7.89 2oafB1 ASP 40 HA -1.08 -0.06 0.51 -0.75 4.63 3.25 2oafB1 ASP 40 HB2 -1.14 0.03 0.13 -0.04 2.71 1.69 2oafB1 ASP 40 HB3 -0.39 0.20 0.19 -0.04 2.70 2.66 2oafB1 ALA 41 H -0.29 0.57 -0.27 -0.55 8.40 7.85 2oafB1 ALA 41 HA -0.13 -0.08 0.49 -0.75 4.34 3.86 2oafB1 ALA 41 HB3 -0.25 0.04 0.10 -0.04 1.41 1.26 2oafB1 TRP 42 H 0.02 0.42 -0.26 -0.55 7.97 7.61 2oafB1 TRP 42 HA -0.78 0.05 0.51 -0.75 4.62 3.65 2oafB1 TRP 42 HB2 -0.11 0.08 0.11 -0.04 3.23 3.27 2oafB1 TRP 42 HB3 -0.48 0.09 0.16 -0.04 3.23 2.95 2oafB1 TRP 42 HD1 0.24 0.09 0.00 -0.04 7.22 7.51 2oafB1 TRP 42 HE1 -0.12 0.08 0.09 -0.04 10.20 10.21 2oafB1 TRP 42 HE3 -1.19 -0.01 -0.37 -0.04 7.59 5.98 2oafB1 TRP 42 HZ2 -0.38 0.11 0.04 -0.04 7.44 7.16 2oafB1 TRP 42 HZ3 -1.27 -0.04 -0.14 -0.04 7.13 5.64 2oafB1 TRP 42 HH2 -0.23 0.02 -0.11 -0.04 7.19 6.83 2oafB1 TRP 43 H 0.12 0.49 -0.10 -0.55 7.97 7.93 2oafB1 TRP 43 HA 0.20 0.06 0.40 -0.75 4.62 4.52 2oafB1 TRP 43 HB2 -0.21 0.05 0.13 -0.04 3.23 3.16 2oafB1 TRP 43 HB3 0.08 -0.01 -0.10 -0.04 3.23 3.15 2oafB1 TRP 43 HD1 -0.62 0.04 -0.14 -0.04 7.22 6.45 2oafB1 TRP 43 HE1 0.19 -0.01 -0.10 -0.04 10.20 10.24 2oafB1 TRP 43 HE3 0.25 -0.04 -0.02 -0.04 7.59 7.74 2oafB1 TRP 43 HZ2 0.34 0.01 -0.10 -0.04 7.44 7.65 2oafB1 TRP 43 HZ3 0.25 0.01 -0.07 -0.04 7.13 7.28 2oafB1 TRP 43 HH2 0.42 -0.00 -0.10 -0.04 7.19 7.46 2oafB1 SER 44 H 0.01 0.41 -0.15 -0.55 8.46 8.18 2oafB1 SER 44 HA 0.06 0.34 0.43 -0.75 4.49 4.56 2oafB1 SER 44 HB2 -0.10 0.19 0.17 -0.04 3.95 4.17 2oafB1 SER 44 HB3 -0.06 -0.04 -0.03 -0.04 3.93 3.76 2oafB1 GLU 45 H -0.47 0.47 -0.27 -0.55 8.60 7.78 2oafB1 GLU 45 HA -0.43 -0.02 0.38 -0.75 4.29 3.46 2oafB1 GLU 45 HB2 -0.97 -0.01 0.14 -0.04 2.09 1.21 2oafB1 GLU 45 HB3 -1.54 0.13 0.21 -0.04 1.99 0.75 2oafB1 GLU 45 HG2 -1.28 -0.03 0.02 -0.04 2.34 1.01 2oafB1 GLU 45 HG3 -1.79 0.04 -0.17 -0.04 2.34 0.38 2oafB1 TYR 46 H -0.63 0.39 -0.07 -0.55 8.29 7.43 2oafB1 TYR 46 HA -0.31 0.17 0.77 -0.75 4.56 4.43 2oafB1 TYR 46 HB2 -1.46 -0.01 0.02 -0.04 3.06 1.58 2oafB1 TYR 46 HB3 -0.55 0.04 0.05 -0.04 2.98 2.49 2oafB1 TYR 46 HD2 -1.63 0.03 0.03 -0.04 7.15 5.54 2oafB1 TYR 46 HE2 -0.51 -0.04 0.03 -0.04 6.85 6.29 2oafB1 HIS 47 H 0.09 0.46 0.05 -0.55 8.41 8.47 2oafB1 HIS 47 HA 0.18 0.16 0.97 -0.75 4.63 5.19 2oafB1 HIS 47 HB2 0.57 -0.06 0.01 -0.04 3.26 3.74 2oafB1 HIS 47 HB3 0.49 0.10 0.15 -0.04 3.20 3.90 2oafB1 HIS 47 HD2 0.30 -0.00 -0.01 -0.04 6.97 7.21 2oafB1 HIS 47 HE1 -0.28 -0.05 -0.22 -0.04 7.75 7.15 2oafB1 GLY 48 H 0.17 0.38 0.20 -0.55 8.43 8.64 2oafB1 GLY 48 HA2 -0.07 0.08 0.22 -0.51 4.01 3.73 2oafB1 GLY 48 HA3 -0.08 0.07 0.63 -0.51 4.01 4.13 2oafB1 PRO 49 HA -0.04 -0.04 0.43 -0.51 4.44 4.27 2oafB1 PRO 49 HB2 -0.12 0.01 0.04 -0.04 2.28 2.17 2oafB1 PRO 49 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.01 2oafB1 PRO 49 HG2 -0.09 0.02 0.09 -0.04 2.03 2.01 2oafB1 PRO 49 HG3 -0.08 0.07 0.11 -0.04 2.03 2.09 2oafB1 PRO 49 HD2 -0.18 0.10 0.18 -0.04 3.68 3.73 2oafB1 PRO 49 HD3 -0.10 0.21 0.21 -0.04 3.65 3.93 2oafB1 GLY 50 H 0.01 0.11 0.22 -0.55 8.43 8.22 2oafB1 GLY 50 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 2oafB1 GLY 50 HA3 0.14 0.17 0.73 -0.51 4.01 4.53 2oafB1 GLY 51 H 0.11 0.27 -0.01 -0.55 8.43 8.26 2oafB1 GLY 51 HA2 0.12 0.13 0.27 -0.51 4.01 4.02 2oafB1 GLY 51 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 2oafB1 TRP 52 H 0.00 0.13 0.20 -0.55 7.97 7.76 2oafB1 TRP 52 HA -0.21 0.11 0.50 -0.75 4.62 4.25 2oafB1 TRP 52 HB2 0.04 -0.02 0.13 -0.04 3.23 3.34 2oafB1 TRP 52 HB3 -0.05 0.01 0.02 -0.04 3.23 3.17 2oafB1 TRP 52 HD1 -0.66 0.02 -0.01 -0.04 7.22 6.53 2oafB1 TRP 52 HE1 -0.05 0.07 -0.07 -0.04 10.20 10.11 2oafB1 TRP 52 HE3 0.08 -0.03 0.01 -0.04 7.59 7.61 2oafB1 TRP 52 HZ2 0.24 0.04 -0.06 -0.04 7.44 7.62 2oafB1 TRP 52 HZ3 0.08 -0.03 -0.07 -0.04 7.13 7.07 2oafB1 TRP 52 HH2 0.18 -0.04 0.04 -0.04 7.19 7.33 2oafB1 TYR 53 H 0.35 0.20 -0.04 -0.55 8.29 8.25 2oafB1 TYR 53 HA 0.11 0.02 0.42 -0.75 4.56 4.35 2oafB1 TYR 53 HB2 0.12 -0.05 0.13 -0.04 3.06 3.22 2oafB1 TYR 53 HB3 0.12 0.14 0.17 -0.04 2.98 3.36 2oafB1 TYR 53 HD2 0.08 0.01 -0.07 -0.04 7.15 7.13 2oafB1 TYR 53 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 2oafB1 HIS 54 H 0.37 0.51 -0.24 -0.55 8.41 8.51 2oafB1 HIS 54 HA 0.11 -0.01 0.44 -0.75 4.63 4.42 2oafB1 HIS 54 HB2 0.16 0.01 0.09 -0.04 3.26 3.48 2oafB1 HIS 54 HB3 0.17 0.10 -0.28 -0.04 3.20 3.15 2oafB1 HIS 54 HD2 0.24 0.06 -0.32 -0.04 6.97 6.90 2oafB1 HIS 54 HE1 0.04 -0.03 -0.08 -0.04 7.75 7.64 2oafB1 LEU 55 H 0.11 0.59 -0.17 -0.55 8.37 8.35 2oafB1 LEU 55 HA -0.19 0.00 0.31 -0.75 4.35 3.72 2oafB1 LEU 55 HB2 -0.20 0.09 0.06 -0.04 1.64 1.55 2oafB1 LEU 55 HB3 -0.14 0.02 0.16 -0.04 1.64 1.64 2oafB1 LEU 55 HG -0.32 0.15 -0.11 -0.04 1.64 1.32 2oafB1 LEU 55 HD13 -0.69 -0.02 -0.03 -0.04 0.93 0.16 2oafB1 LEU 55 HD23 -1.12 -0.03 -0.10 -0.04 0.89 -0.40 2oafB1 GLU 56 H -0.03 0.69 -0.09 -0.55 8.60 8.63 2oafB1 GLU 56 HA -0.08 0.05 0.38 -0.75 4.29 3.90 2oafB1 GLU 56 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 2oafB1 GLU 56 HB3 -0.05 0.09 0.14 -0.04 1.99 2.13 2oafB1 GLU 56 HG2 -0.08 0.00 -0.15 -0.04 2.34 2.07 2oafB1 GLU 56 HG3 -0.06 -0.08 -0.20 -0.04 2.34 1.96 2oafB1 LEU 57 H -0.11 0.65 0.03 -0.55 8.37 8.40 2oafB1 LEU 57 HA -0.10 0.07 0.43 -0.75 4.35 4.00 2oafB1 LEU 57 HB2 -0.29 0.10 0.09 -0.04 1.64 1.50 2oafB1 LEU 57 HB3 -0.19 -0.05 0.07 -0.04 1.64 1.43 2oafB1 LEU 57 HG -0.33 0.03 0.10 -0.04 1.64 1.40 2oafB1 LEU 57 HD13 -0.94 -0.02 0.00 -0.04 0.93 -0.07 2oafB1 LEU 57 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 2oafB1 ASP 58 H -0.07 0.51 -0.02 -0.55 8.40 8.27 2oafB1 ASP 58 HA 0.00 0.14 0.88 -0.75 4.63 4.90 2oafB1 ASP 58 HB2 -0.13 0.17 0.09 -0.04 2.71 2.80 2oafB1 ASP 58 HB3 0.09 -0.04 0.01 -0.04 2.70 2.71 2oafB1 THR 59 H -0.11 0.32 -0.01 -0.55 8.28 7.94 2oafB1 THR 59 HA -0.00 0.08 0.57 -0.75 4.39 4.28 2oafB1 THR 59 HB -0.07 0.31 0.24 -0.04 4.32 4.75 2oafB1 THR 59 HG23 0.15 -0.03 0.03 -0.04 1.22 1.33 2oafB1 ASN 60 H -0.04 0.13 -0.35 -0.55 8.53 7.73 2oafB1 ASN 60 HA -0.03 0.22 0.35 -0.75 4.76 4.56 2oafB1 ASN 60 HB2 -0.01 0.05 -0.24 -0.04 2.88 2.65 2oafB1 ASN 60 HB3 0.01 0.15 0.20 -0.04 2.79 3.10 2oafB1 ASN 60 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 2oafB1 ASN 60 HD22 0.01 0.11 0.07 -0.04 7.74 7.88 2oafB1 VAL 61 H -0.05 0.58 -0.06 -0.55 8.24 8.16 2oafB1 VAL 61 HA 0.01 0.33 1.11 -0.75 4.13 4.82 2oafB1 VAL 61 HB -0.07 -0.03 0.02 -0.04 2.12 2.00 2oafB1 VAL 61 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2oafB1 VAL 61 HG23 0.07 0.04 -0.10 -0.04 0.95 0.92 2oafB1 GLY 62 H -0.03 0.37 0.15 -0.55 8.43 8.38 2oafB1 GLY 62 HA2 -0.15 0.13 0.82 -0.51 4.01 4.30 2oafB1 GLY 62 HA3 -0.08 -0.01 0.28 -0.51 4.01 3.69 2oafB1 THR 63 H -0.35 0.08 -0.01 -0.55 8.28 7.45 2oafB1 THR 63 HA -0.43 0.54 0.91 -0.75 4.39 4.65 2oafB1 THR 63 HB -0.47 0.05 0.07 -0.04 4.32 3.93 2oafB1 THR 63 HG23 -0.47 0.00 -0.27 -0.04 1.22 0.44 2oafB1 PRO 64 HA -0.21 -0.01 0.45 -0.51 4.44 4.17 2oafB1 PRO 64 HB2 -0.04 0.12 -0.09 -0.04 2.28 2.23 2oafB1 PRO 64 HB3 0.03 -0.01 0.03 -0.04 2.02 2.04 2oafB1 PRO 64 HG2 -0.17 0.01 -0.15 -0.04 2.03 1.67 2oafB1 PRO 64 HG3 -0.16 0.03 -0.14 -0.04 2.03 1.72 2oafB1 PRO 64 HD2 -0.22 0.29 -0.33 -0.04 3.68 3.37 2oafB1 PRO 64 HD3 -0.15 -0.05 -0.22 -0.04 3.65 3.19 2oafB1 PHE 65 H 0.15 0.05 0.19 -0.55 8.34 8.18 2oafB1 PHE 65 HA -0.04 0.20 0.81 -0.75 4.62 4.83 2oafB1 PHE 65 HB2 -0.04 -0.06 0.11 -0.04 3.15 3.12 2oafB1 PHE 65 HB3 0.02 0.01 -0.02 -0.04 3.06 3.02 2oafB1 PHE 65 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 2oafB1 PHE 65 HE2 -0.25 -0.03 -0.07 -0.04 7.38 6.99 2oafB1 PHE 65 HZ 0.38 -0.03 -0.05 -0.04 7.32 7.58 2oafB1 VAL 66 H 0.08 0.67 0.44 -0.55 8.24 8.87 2oafB1 VAL 66 HA 0.04 0.18 0.91 -0.75 4.13 4.51 2oafB1 VAL 66 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 2oafB1 VAL 66 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.71 2oafB1 VAL 66 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 2oafB1 ARG 67 H 0.14 0.37 0.34 -0.55 8.46 8.76 2oafB1 ARG 67 HA 0.03 0.10 0.54 -0.75 4.34 4.26 2oafB1 ARG 67 HB2 0.01 0.11 -0.09 -0.04 1.90 1.90 2oafB1 ARG 67 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.70 2oafB1 ARG 67 HG2 -0.04 -0.01 -0.26 -0.04 1.67 1.32 2oafB1 ARG 67 HG3 -0.02 0.02 0.07 -0.04 1.67 1.70 2oafB1 ARG 67 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 2oafB1 ARG 67 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2oafB1 LEU 68 H -0.02 0.27 0.21 -0.55 8.37 8.28 2oafB1 LEU 68 HA -0.18 0.31 0.62 -0.75 4.35 4.35 2oafB1 LEU 68 HB2 -0.19 0.05 0.17 -0.04 1.64 1.62 2oafB1 LEU 68 HB3 0.11 0.01 0.06 -0.04 1.64 1.77 2oafB1 LEU 68 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 2oafB1 LEU 68 HD13 -0.05 0.00 -0.21 -0.04 0.93 0.63 2oafB1 LEU 68 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2oafB1 GLU 69 H -0.48 0.68 0.27 -0.55 8.60 8.52 2oafB1 GLU 69 HA -0.17 0.17 0.49 -0.75 4.29 4.02 2oafB1 GLU 69 HB2 -0.14 0.04 0.14 -0.04 2.09 2.09 2oafB1 GLU 69 HB3 -0.12 0.04 -0.01 -0.04 1.99 1.86 2oafB1 GLU 69 HG2 -0.18 0.01 -0.02 -0.04 2.34 2.12 2oafB1 GLU 69 HG3 -0.21 -0.04 0.09 -0.04 2.34 2.15 2oafB1 ASP 71 HA -0.30 -0.11 0.32 -0.75 4.63 3.79 2oafB1 ASP 71 HB2 -0.08 -0.03 0.13 -0.04 2.71 2.69 2oafB1 ASP 71 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 2oafB1 PHE 72 H -0.05 0.12 0.14 -0.55 8.34 7.99 2oafB1 PHE 72 HA 0.15 0.20 0.98 -0.75 4.62 5.20 2oafB1 PHE 72 HB2 0.03 -0.04 0.18 -0.04 3.15 3.28 2oafB1 PHE 72 HB3 0.07 0.02 0.05 -0.04 3.06 3.15 2oafB1 PHE 72 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 2oafB1 PHE 72 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.08 2oafB1 PHE 72 HZ -0.14 -0.02 -0.06 -0.04 7.32 7.06 2oafB1 LYS 73 H 0.20 0.85 0.36 -0.55 8.42 9.27 2oafB1 LYS 73 HA 0.09 0.09 0.67 -0.75 4.32 4.42 2oafB1 LYS 73 HB2 0.07 0.27 0.03 -0.04 1.87 2.20 2oafB1 LYS 73 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 2oafB1 LYS 73 HG2 0.07 -0.01 -0.32 -0.04 1.46 1.16 2oafB1 LYS 73 HG3 0.04 -0.00 -0.16 -0.04 1.46 1.30 2oafB1 LYS 73 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.61 2oafB1 LYS 73 HD3 0.04 -0.01 -0.27 -0.04 1.68 1.39 2oafB1 LYS 73 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 2oafB1 LYS 73 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2oafB1 SER 74 H 0.16 0.45 0.34 -0.55 8.46 8.87 2oafB1 SER 74 HA 0.08 0.12 0.66 -0.75 4.49 4.59 2oafB1 SER 74 HB2 0.06 0.07 -0.26 -0.04 3.95 3.77 2oafB1 SER 74 HB3 0.07 -0.06 -0.10 -0.04 3.93 3.80 2oafB1 PRO 75 HA 0.10 0.03 0.45 -0.51 4.44 4.52 2oafB1 PRO 75 HB2 0.07 0.01 -0.12 -0.04 2.28 2.19 2oafB1 PRO 75 HB3 0.06 0.01 0.03 -0.04 2.02 2.07 2oafB1 PRO 75 HG2 0.05 0.05 0.04 -0.04 2.03 2.12 2oafB1 PRO 75 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2oafB1 PRO 75 HD2 0.06 0.10 0.17 -0.04 3.68 3.98 2oafB1 PRO 75 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 2oafB1 VAL 76 H 0.13 0.13 0.19 -0.55 8.24 8.14 2oafB1 VAL 76 HA 0.13 0.17 0.76 -0.75 4.13 4.44 2oafB1 VAL 76 HB 0.23 -0.05 0.14 -0.04 2.12 2.39 2oafB1 VAL 76 HG13 0.20 -0.00 -0.14 -0.04 0.97 0.98 2oafB1 VAL 76 HG23 0.34 0.03 -0.09 -0.04 0.95 1.20 2oafB1 THR 77 H 0.09 0.24 0.16 -0.55 8.28 8.23 2oafB1 THR 77 HA 0.07 0.19 0.82 -0.75 4.39 4.72 2oafB1 THR 77 HB 0.04 0.10 0.14 -0.04 4.32 4.56 2oafB1 THR 77 HG23 0.06 0.05 -0.23 -0.04 1.22 1.06 2oafB1 PRO 78 HA 0.01 0.24 0.64 -0.51 4.44 4.83 2oafB1 PRO 78 HB2 0.05 0.02 -0.06 -0.04 2.28 2.25 2oafB1 PRO 78 HB3 0.06 0.10 0.13 -0.04 2.02 2.27 2oafB1 PRO 78 HG2 0.13 0.01 -0.16 -0.04 2.03 1.96 2oafB1 PRO 78 HG3 0.09 -0.03 -0.46 -0.04 2.03 1.59 2oafB1 PRO 78 HD2 0.05 0.16 0.09 -0.04 3.68 3.94 2oafB1 PRO 78 HD3 0.06 0.13 0.02 -0.04 3.65 3.82 2oafB1 ARG 79 H -0.05 0.02 -0.47 -0.55 8.46 7.41 2oafB1 ARG 79 HA -0.17 0.08 0.36 -0.75 4.34 3.85 2oafB1 ARG 79 HB2 -0.36 0.01 -0.06 -0.04 1.90 1.46 2oafB1 ARG 79 HB3 -0.45 0.01 0.05 -0.04 1.80 1.38 2oafB1 ARG 79 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.51 2oafB1 ARG 79 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 2oafB1 ARG 79 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 2oafB1 ARG 79 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2oafB1 HIS 80 H -0.05 0.28 -0.24 -0.55 8.41 7.86 2oafB1 HIS 80 HA -0.01 0.12 0.68 -0.75 4.63 4.67 2oafB1 HIS 80 HB2 0.00 -0.00 -0.05 -0.04 3.26 3.17 2oafB1 HIS 80 HB3 -0.01 -0.05 0.16 -0.04 3.20 3.26 2oafB1 HIS 80 HD2 0.02 -0.00 -0.18 -0.04 6.97 6.76 2oafB1 HIS 80 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2oafB1 ILE 81 H 0.07 0.09 0.14 -0.55 8.25 8.00 2oafB1 ILE 81 HA -0.03 0.07 0.65 -0.75 4.18 4.12 2oafB1 ILE 81 HB -0.01 -0.05 0.10 -0.04 1.89 1.88 2oafB1 ILE 81 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.48 2oafB1 ILE 81 HG13 -0.03 0.01 0.01 -0.04 1.21 1.15 2oafB1 ILE 81 HG23 -0.09 0.00 -0.28 -0.04 0.93 0.53 2oafB1 ILE 81 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.72 2oafB1 LEU 82 H -0.08 0.62 0.36 -0.55 8.37 8.73 2oafB1 LEU 82 HA -0.01 0.16 0.77 -0.75 4.35 4.51 2oafB1 LEU 82 HB2 -0.06 -0.00 0.07 -0.04 1.64 1.60 2oafB1 LEU 82 HB3 -0.14 -0.03 0.22 -0.04 1.64 1.65 2oafB1 LEU 82 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 2oafB1 LEU 82 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 2oafB1 LEU 82 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.93 2oafB1 LYS 83 H -0.01 0.76 0.29 -0.55 8.42 8.91 2oafB1 LYS 83 HA -0.10 0.11 0.72 -0.75 4.32 4.29 2oafB1 LYS 83 HB2 0.06 0.00 0.21 -0.04 1.87 2.10 2oafB1 LYS 83 HB3 -0.15 0.03 -0.04 -0.04 1.79 1.58 2oafB1 LYS 83 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.22 2oafB1 LYS 83 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.35 2oafB1 LYS 83 HD2 -0.12 0.05 -0.08 -0.04 1.69 1.49 2oafB1 LYS 83 HD3 -0.12 -0.01 -0.15 -0.04 1.68 1.37 2oafB1 LYS 83 HE2 -0.05 -0.06 -0.06 -0.04 2.99 2.77 2oafB1 LYS 83 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 2oafB1 CYS 84 H -0.05 0.74 0.28 -0.55 8.50 8.92 2oafB1 CYS 84 HA 0.11 0.28 0.87 -0.75 4.58 5.09 2oafB1 CYS 84 HB2 0.16 0.03 0.24 -0.04 2.97 3.35 2oafB1 CYS 84 HB3 0.20 -0.00 -0.05 -0.04 2.97 3.08 2oafB1 HIS 85 H 0.37 0.63 0.35 -0.55 8.41 9.21 2oafB1 HIS 85 HA 0.16 0.22 0.61 -0.75 4.63 4.87 2oafB1 HIS 85 HB2 0.26 -0.10 0.22 -0.04 3.26 3.60 2oafB1 HIS 85 HB3 0.20 0.06 -0.03 -0.04 3.20 3.38 2oafB1 HIS 85 HD2 0.01 0.26 0.02 -0.04 6.97 7.21 2oafB1 HIS 85 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 2oafB1 THR 86 H 0.46 0.82 0.37 -0.55 8.28 9.38 2oafB1 THR 86 HA 0.31 0.32 0.99 -0.75 4.39 5.27 2oafB1 THR 86 HB 0.59 -0.02 0.05 -0.04 4.32 4.90 2oafB1 THR 86 HG23 0.07 -0.00 -0.20 -0.04 1.22 1.04 2oafB1 TRP 87 H -0.10 0.62 0.41 -0.55 7.97 8.35 2oafB1 TRP 87 HA 0.02 0.10 0.60 -0.75 4.62 4.58 2oafB1 TRP 87 HB2 0.11 0.24 0.15 -0.04 3.23 3.68 2oafB1 TRP 87 HB3 0.18 -0.04 -0.15 -0.04 3.23 3.18 2oafB1 TRP 87 HD1 0.00 0.33 -0.28 -0.04 7.22 7.23 2oafB1 TRP 87 HE1 0.02 0.06 -0.09 -0.04 10.20 10.14 2oafB1 TRP 87 HE3 0.17 -0.15 -0.49 -0.04 7.59 7.09 2oafB1 TRP 87 HZ2 0.04 0.29 -0.24 -0.04 7.44 7.49 2oafB1 TRP 87 HZ3 0.12 -0.01 -0.14 -0.04 7.13 7.07 2oafB1 TRP 87 HH2 0.05 -0.02 -0.10 -0.04 7.19 7.08 2oafB1 PRO 88 HA -0.75 0.09 0.90 -0.51 4.44 4.17 2oafB1 PRO 88 HB2 -0.37 -0.01 -0.11 -0.04 2.28 1.75 2oafB1 PRO 88 HB3 -1.08 -0.04 0.03 -0.04 2.02 0.89 2oafB1 PRO 88 HG2 0.03 0.09 -0.19 -0.04 2.03 1.92 2oafB1 PRO 88 HG3 -0.17 0.05 0.01 -0.04 2.03 1.88 2oafB1 PRO 88 HD2 0.29 0.27 0.22 -0.04 3.68 4.41 2oafB1 PRO 88 HD3 -0.47 0.06 0.15 -0.04 3.65 3.35 2oafB1 THR 89 H -0.34 0.57 0.46 -0.55 8.28 8.42 2oafB1 THR 89 HA 0.14 0.20 0.73 -0.75 4.39 4.71 2oafB1 THR 89 HB -0.24 -0.03 0.03 -0.04 4.32 4.04 2oafB1 THR 89 HG23 -0.12 0.00 -0.13 -0.04 1.22 0.93 2oafB1 ARG 90 H -0.19 0.25 0.16 -0.55 8.46 8.13 2oafB1 ARG 90 HA -0.04 0.14 0.68 -0.75 4.34 4.37 2oafB1 ARG 90 HB2 -0.03 0.20 -0.21 -0.04 1.90 1.82 2oafB1 ARG 90 HB3 -0.07 -0.09 -0.12 -0.04 1.80 1.48 2oafB1 ARG 90 HG2 -0.04 -0.11 -0.42 -0.04 1.67 1.07 2oafB1 ARG 90 HG3 -0.02 0.03 -0.15 -0.04 1.67 1.48 2oafB1 ARG 90 HD2 -0.02 0.08 -0.10 -0.04 3.22 3.14 2oafB1 ARG 90 HD3 -0.03 -0.05 -0.15 -0.04 3.22 2.95 2oafB1 LEU 91 H -0.03 0.29 0.10 -0.55 8.37 8.18 2oafB1 LEU 91 HA -0.01 0.16 0.88 -0.75 4.35 4.63 2oafB1 LEU 91 HB2 -0.04 0.00 -0.06 -0.04 1.64 1.50 2oafB1 LEU 91 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.70 2oafB1 LEU 91 HG 0.01 0.20 -0.15 -0.04 1.64 1.65 2oafB1 LEU 91 HD13 0.13 0.01 -0.12 -0.04 0.93 0.91 2oafB1 LEU 91 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2oafB1 GLY 92 H 0.02 0.56 0.19 -0.55 8.43 8.65 2oafB1 GLY 92 HA2 0.00 0.20 0.84 -0.51 4.01 4.55 2oafB1 GLY 92 HA3 0.01 -0.11 0.44 -0.51 4.01 3.83 2oafB1 THR 93 H 0.00 0.10 0.19 -0.55 8.28 8.02 2oafB1 THR 93 HA -0.02 0.18 0.55 -0.75 4.39 4.34 2oafB1 THR 93 HB -0.00 -0.05 0.12 -0.04 4.32 4.35 2oafB1 THR 93 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 2oafB1 LYS 94 H 0.03 -0.05 0.04 -0.55 8.42 7.88 2oafB1 LYS 94 HA 0.07 0.20 1.00 -0.75 4.32 4.84 2oafB1 LYS 94 HB2 0.02 -0.04 0.07 -0.04 1.87 1.89 2oafB1 LYS 94 HB3 0.04 0.04 0.04 -0.04 1.79 1.86 2oafB1 LYS 94 HG2 0.01 0.08 -0.10 -0.04 1.46 1.42 2oafB1 LYS 94 HG3 0.01 -0.10 -0.23 -0.04 1.46 1.09 2oafB1 LYS 94 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2oafB1 LYS 94 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.59 2oafB1 LYS 94 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 2oafB1 LYS 94 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2oafB1 SER 95 H 0.07 -0.05 0.04 -0.55 8.46 7.97 2oafB1 SER 95 HA 0.10 0.36 1.17 -0.75 4.49 5.37 2oafB1 SER 95 HB2 -0.01 0.16 -0.01 -0.04 3.95 4.05 2oafB1 SER 95 HB3 0.01 -0.07 -0.17 -0.04 3.93 3.67 2oafB1 ILE 96 H -0.02 0.62 0.36 -0.55 8.25 8.66 2oafB1 ILE 96 HA -0.04 0.23 0.98 -0.75 4.18 4.60 2oafB1 ILE 96 HB 0.23 -0.01 -0.06 -0.04 1.89 2.01 2oafB1 ILE 96 HG12 -0.72 -0.02 -0.15 -0.04 1.49 0.56 2oafB1 ILE 96 HG13 -0.27 0.13 0.12 -0.04 1.21 1.15 2oafB1 ILE 96 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 2oafB1 ILE 96 HD13 -0.30 -0.01 -0.09 -0.04 0.88 0.44 2oafB1 THR 97 H -0.20 0.65 0.34 -0.55 8.28 8.52 2oafB1 THR 97 HA -0.01 0.31 1.11 -0.75 4.39 5.04 2oafB1 THR 97 HB -0.11 -0.04 0.09 -0.04 4.32 4.23 2oafB1 THR 97 HG23 -0.06 -0.00 -0.26 -0.04 1.22 0.86 2oafB1 PHE 98 H 0.20 0.73 0.38 -0.55 8.34 9.09 2oafB1 PHE 98 HA -0.34 0.18 1.05 -0.75 4.62 4.75 2oafB1 PHE 98 HB2 0.05 -0.03 0.13 -0.04 3.15 3.25 2oafB1 PHE 98 HB3 -0.18 0.09 -0.10 -0.04 3.06 2.83 2oafB1 PHE 98 HD2 -0.36 0.05 -0.17 -0.04 7.28 6.76 2oafB1 PHE 98 HE2 -1.29 0.02 -0.11 -0.04 7.38 5.95 2oafB1 PHE 98 HZ -1.30 0.00 -0.10 -0.04 7.32 5.88 2oafB1 ARG 99 H -0.70 0.66 0.43 -0.55 8.46 8.29 2oafB1 ARG 99 HA -0.21 0.30 1.07 -0.75 4.34 4.74 2oafB1 ARG 99 HB2 -2.63 0.02 0.17 -0.04 1.90 -0.58 2oafB1 ARG 99 HB3 -1.35 0.01 0.02 -0.04 1.80 0.45 2oafB1 ARG 99 HG2 -0.39 -0.17 -0.08 -0.04 1.67 0.99 2oafB1 ARG 99 HG3 -0.33 0.09 -0.01 -0.04 1.67 1.38 2oafB1 ARG 99 HD2 -0.17 0.20 0.05 -0.04 3.22 3.26 2oafB1 ARG 99 HD3 -0.09 -0.05 -0.14 -0.04 3.22 2.90 2oafB1 VAL 100 H 0.11 0.57 0.28 -0.55 8.24 8.65 2oafB1 VAL 100 HA 0.14 0.41 0.76 -0.75 4.13 4.68 2oafB1 VAL 100 HB 0.42 -0.10 0.03 -0.04 2.12 2.43 2oafB1 VAL 100 HG13 0.29 -0.03 -0.29 -0.04 0.97 0.91 2oafB1 VAL 100 HG23 0.02 0.02 -0.24 -0.04 0.95 0.71 2oafB1 ASP 101 H 0.34 0.68 0.29 -0.55 8.40 9.16 2oafB1 ASP 101 HA 0.09 0.21 1.12 -0.75 4.63 5.29 2oafB1 ASP 101 HB2 0.19 -0.03 0.20 -0.04 2.71 3.04 2oafB1 ASP 101 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2oafB1 GLY 102 H -0.67 0.59 0.25 -0.55 8.43 8.06 2oafB1 GLY 102 HA2 -0.24 0.20 0.74 -0.51 4.01 4.19 2oafB1 GLY 102 HA3 -1.37 -0.05 0.28 -0.51 4.01 2.37 2oafB1 VAL 103 H -0.03 0.61 0.27 -0.55 8.24 8.54 2oafB1 VAL 103 HA -0.06 0.26 0.97 -0.75 4.13 4.54 2oafB1 VAL 103 HB 0.13 0.03 0.11 -0.04 2.12 2.34 2oafB1 VAL 103 HG13 -0.03 -0.04 -0.43 -0.04 0.97 0.43 2oafB1 VAL 103 HG23 -0.13 0.03 -0.30 -0.04 0.95 0.51 2oafB1 GLN 104 H -0.02 0.74 0.25 -0.55 8.47 8.89 2oafB1 GLN 104 HA -0.00 0.24 1.03 -0.75 4.36 4.87 2oafB1 GLN 104 HB2 0.05 0.06 0.13 -0.04 2.15 2.34 2oafB1 GLN 104 HB3 0.10 -0.01 -0.02 -0.04 2.02 2.05 2oafB1 GLN 104 HG2 0.05 0.25 -0.02 -0.04 2.40 2.63 2oafB1 GLN 104 HG3 0.04 -0.08 -0.19 -0.04 2.39 2.12 2oafB1 GLN 104 HE21 0.06 0.45 0.17 -0.04 6.97 7.60 2oafB1 GLN 104 HE22 0.04 0.03 -0.36 -0.04 7.69 7.36 2oafB1 ASP 105 H -0.11 0.22 0.14 -0.55 8.40 8.10 2oafB1 ASP 105 HA -0.19 0.04 0.32 -0.75 4.63 4.05 2oafB1 ASP 105 HB2 -0.71 -0.04 -0.25 -0.04 2.71 1.67 2oafB1 ASP 105 HB3 -0.25 0.07 0.28 -0.04 2.70 2.76 2oafB1 GLY 106 H -0.05 0.06 -0.33 -0.55 8.43 7.57 2oafB1 GLY 106 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 2oafB1 GLY 106 HA3 -0.04 0.11 0.41 -0.51 4.01 3.98 2oafB1 VAL 107 H -0.04 0.45 -0.63 -0.55 8.24 7.47 2oafB1 VAL 107 HA -0.02 0.11 0.70 -0.75 4.13 4.17 2oafB1 VAL 107 HB 0.00 0.03 0.09 -0.04 2.12 2.19 2oafB1 VAL 107 HG13 0.02 0.01 -0.22 -0.04 0.97 0.73 2oafB1 VAL 107 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2oafB1 THR 108 H -0.02 0.19 0.09 -0.55 8.28 7.99 2oafB1 THR 108 HA -0.06 0.09 0.62 -0.75 4.39 4.29 2oafB1 THR 108 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2oafB1 THR 108 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 2oafB1 CYS 109 H -0.07 0.55 0.48 -0.55 8.50 8.91 2oafB1 CYS 109 HA 0.08 0.02 0.65 -0.75 4.58 4.57 2oafB1 CYS 109 HB2 0.00 -0.02 0.03 -0.04 2.97 2.93 2oafB1 CYS 109 HB3 0.19 0.11 -0.06 -0.04 2.97 3.16 2oafB1 PHE 110 H -0.26 0.38 0.30 -0.55 8.34 8.21 2oafB1 PHE 110 HA 0.04 0.25 0.64 -0.75 4.62 4.80 2oafB1 PHE 110 HB2 -0.01 0.20 0.10 -0.04 3.15 3.40 2oafB1 PHE 110 HB3 0.29 -0.02 0.05 -0.04 3.06 3.34 2oafB1 PHE 110 HD2 0.19 0.07 -0.31 -0.04 7.28 7.19 2oafB1 PHE 110 HE2 0.25 0.00 -0.17 -0.04 7.38 7.42 2oafB1 PHE 110 HZ 0.24 -0.01 -0.18 -0.04 7.32 7.33 2oafB1 VAL 111 H 0.11 0.78 0.37 -0.55 8.24 8.95 2oafB1 VAL 111 HA 0.16 0.00 1.02 -0.75 4.13 4.56 2oafB1 VAL 111 HB 0.08 0.00 0.10 -0.04 2.12 2.26 2oafB1 VAL 111 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2oafB1 VAL 111 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.92 2oafB1 GLY 112 H 0.20 0.70 0.41 -0.55 8.43 9.19 2oafB1 GLY 112 HA2 -0.19 0.35 1.25 -0.51 4.01 4.91 2oafB1 GLY 112 HA3 0.01 -0.09 0.37 -0.51 4.01 3.80 2oafB1 ALA 113 H -0.53 0.60 0.30 -0.55 8.40 8.23 2oafB1 ALA 113 HA -0.10 0.33 0.95 -0.75 4.34 4.77 2oafB1 ALA 113 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.19 2oafB1 PHE 114 H 0.19 0.69 0.31 -0.55 8.34 8.97 2oafB1 PHE 114 HA 0.14 0.18 1.06 -0.75 4.62 5.25 2oafB1 PHE 114 HB2 0.29 -0.01 0.14 -0.04 3.15 3.53 2oafB1 PHE 114 HB3 0.52 -0.01 0.02 -0.04 3.06 3.55 2oafB1 PHE 114 HD2 0.00 0.13 -0.12 -0.04 7.28 7.25 2oafB1 PHE 114 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 2oafB1 PHE 114 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.15 2oafB1 THR 115 H 0.24 0.70 0.40 -0.55 8.28 9.07 2oafB1 THR 115 HA 0.07 0.37 1.13 -0.75 4.39 5.20 2oafB1 THR 115 HB 0.04 -0.12 0.14 -0.04 4.32 4.34 2oafB1 THR 115 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2oafB1 CYS 116 H -0.06 0.64 0.44 -0.55 8.50 8.98 2oafB1 CYS 116 HA -0.28 0.14 0.95 -0.75 4.58 4.65 2oafB1 CYS 116 HB2 -0.23 -0.08 0.07 -0.04 2.97 2.69 2oafB1 CYS 116 HB3 -0.47 0.18 -0.10 -0.04 2.97 2.54 2oafB1 VAL 117 H -0.21 0.44 0.15 -0.55 8.24 8.07 2oafB1 VAL 117 HA -0.07 0.25 0.92 -0.75 4.13 4.48 2oafB1 VAL 117 HB -0.03 0.02 0.17 -0.04 2.12 2.24 2oafB1 VAL 117 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 2oafB1 VAL 117 HG23 -0.13 0.00 -0.15 -0.04 0.95 0.64 2oafB1 PHE 118 H 0.13 0.29 0.27 -0.55 8.34 8.48 2oafB1 PHE 118 HA -0.09 0.35 1.04 -0.75 4.62 5.16 2oafB1 PHE 118 HB2 -0.04 0.19 0.01 -0.04 3.15 3.27 2oafB1 PHE 118 HB3 -0.05 0.01 -0.03 -0.04 3.06 2.95 2oafB1 PHE 118 HD2 -0.04 0.13 -0.08 -0.04 7.28 7.25 2oafB1 PHE 118 HE2 0.10 -0.04 -0.23 -0.04 7.38 7.17 2oafB1 PHE 118 HZ 0.22 -0.01 -0.15 -0.04 7.32 7.34 2oafB1 THR 119 H -0.01 0.59 0.29 -0.55 8.28 8.61 2oafB1 THR 119 HA -0.04 0.22 0.85 -0.75 4.39 4.67 2oafB1 THR 119 HB -0.09 0.04 -0.19 -0.04 4.32 4.03 2oafB1 THR 119 HG23 -0.29 -0.00 -0.42 -0.04 1.22 0.46 2oafB1 ILE 120 H -0.02 0.66 0.18 -0.55 8.25 8.52 2oafB1 ILE 120 HA 0.01 0.30 0.84 -0.75 4.18 4.58 2oafB1 ILE 120 HB -0.00 -0.08 0.22 -0.04 1.89 1.99 2oafB1 ILE 120 HG12 0.01 0.03 0.08 -0.04 1.49 1.56 2oafB1 ILE 120 HG13 0.00 0.02 -0.02 -0.04 1.21 1.18 2oafB1 ILE 120 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 2oafB1 ILE 120 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2oafB1 ALA 121 H 0.00 0.80 -0.01 -0.55 8.40 8.65 2oafB1 ALA 121 HA 0.04 -0.03 -0.02 -0.75 4.34 3.58 2oafB1 ALA 121 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.18 2oafB1 ASP 122 H 0.01 0.15 -0.09 -0.55 8.40 7.92 2oafB1 ASP 122 HA 0.01 0.09 0.27 -0.75 4.63 4.25 2oafB1 ASP 122 HB2 0.00 0.01 0.09 -0.04 2.71 2.78 2oafB1 ASP 122 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 2oafB1 GLN 123 H 0.03 0.24 -0.41 -0.55 8.47 7.78 2oafB1 GLN 123 HA 0.04 0.18 0.85 -0.75 4.36 4.68 2oafB1 GLN 123 HB2 0.02 -0.00 0.02 -0.04 2.15 2.14 2oafB1 GLN 123 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 2oafB1 GLN 123 HG2 0.02 -0.00 -0.23 -0.04 2.40 2.14 2oafB1 GLN 123 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.29 2oafB1 GLN 123 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2oafB1 GLN 123 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 2oafB1 PHE 124 H 0.14 0.44 -0.15 -0.55 8.34 8.22 2oafB1 PHE 124 HA -0.03 -0.02 0.24 -0.75 4.62 4.05 2oafB1 PHE 124 HB2 -0.03 0.02 -0.02 -0.04 3.15 3.08 2oafB1 PHE 124 HB3 -0.02 0.06 0.19 -0.04 3.06 3.24 2oafB1 PHE 124 HD2 -0.04 0.02 0.03 -0.04 7.28 7.26 2oafB1 PHE 124 HE2 -0.05 -0.03 -0.03 -0.04 7.38 7.23 2oafB1 PHE 124 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 2oafB1 LYS 125 H -0.03 0.22 -0.14 -0.55 8.42 7.92 2oafB1 LYS 125 HA -0.12 0.15 0.89 -0.75 4.32 4.48 2oafB1 LYS 125 HB2 -0.01 0.07 -0.11 -0.04 1.87 1.78 2oafB1 LYS 125 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 2oafB1 LYS 125 HG2 -0.05 0.06 0.04 -0.04 1.46 1.48 2oafB1 LYS 125 HG3 -0.03 -0.00 0.06 -0.04 1.46 1.45 2oafB1 LYS 125 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2oafB1 LYS 125 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 2oafB1 LYS 125 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2oafB1 LYS 125 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2oafB1 SER 126 H -0.13 0.10 0.11 -0.55 8.46 8.00 2oafB1 SER 126 HA -0.09 0.22 0.61 -0.75 4.49 4.47 2oafB1 SER 126 HB2 -0.06 -0.06 0.08 -0.04 3.95 3.87 2oafB1 SER 126 HB3 -0.04 0.06 0.04 -0.04 3.93 3.95 2oafB1 GLN 127 H 0.02 0.76 0.32 -0.55 8.47 9.03 2oafB1 GLN 127 HA -0.01 0.07 0.47 -0.75 4.36 4.14 2oafB1 GLN 127 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2oafB1 GLN 127 HB3 -0.00 -0.01 -0.08 -0.04 2.02 1.88 2oafB1 GLN 127 HG2 0.04 -0.16 -0.47 -0.04 2.40 1.77 2oafB1 GLN 127 HG3 0.02 0.21 -0.32 -0.04 2.39 2.25 2oafB1 GLN 127 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2oafB1 GLN 127 HE22 0.05 0.28 -0.45 -0.04 7.69 7.53 2oafB1 PRO 128 HA -0.01 0.09 0.76 -0.51 4.44 4.77 2oafB1 PRO 128 HB2 -0.06 0.12 -0.07 -0.04 2.28 2.23 2oafB1 PRO 128 HB3 -0.03 -0.04 0.09 -0.04 2.02 2.00 2oafB1 PRO 128 HG2 -0.03 0.01 0.02 -0.04 2.03 1.98 2oafB1 PRO 128 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.01 2oafB1 PRO 128 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 2oafB1 PRO 128 HD3 -0.01 0.09 0.07 -0.04 3.65 3.75 2oafB1 ALA 129 H -0.14 0.58 0.26 -0.55 8.40 8.55 2oafB1 ALA 129 HA -1.26 0.05 0.34 -0.75 4.34 2.71 2oafB1 ALA 129 HB3 -0.45 -0.01 -0.05 -0.04 1.41 0.87 2oafB1 PRO 130 HA -0.10 0.09 0.48 -0.51 4.44 4.40 2oafB1 PRO 130 HB2 -0.34 -0.20 0.04 -0.04 2.28 1.75 2oafB1 PRO 130 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2oafB1 PRO 130 HG2 -0.12 0.04 0.08 -0.04 2.03 1.98 2oafB1 PRO 130 HG3 -0.07 0.13 0.08 -0.04 2.03 2.13 2oafB1 PRO 130 HD2 -0.61 0.02 0.16 -0.04 3.68 3.20 2oafB1 PRO 130 HD3 -0.51 0.24 0.18 -0.04 3.65 3.52 2oafB1 ASP 131 H -0.00 0.17 0.19 -0.55 8.40 8.21 2oafB1 ASP 131 HA -0.03 0.13 0.31 -0.75 4.63 4.28 2oafB1 ASP 131 HB2 0.06 -0.03 0.11 -0.04 2.71 2.80 2oafB1 ASP 131 HB3 0.03 0.03 0.00 -0.04 2.70 2.73 2oafB1 HIS 132 H 0.19 0.08 -0.18 -0.55 8.41 7.96 2oafB1 HIS 132 HA 0.05 0.10 0.44 -0.75 4.63 4.47 2oafB1 HIS 132 HB2 0.09 0.07 0.05 -0.04 3.26 3.43 2oafB1 HIS 132 HB3 0.05 -0.02 0.08 -0.04 3.20 3.27 2oafB1 HIS 132 HD2 0.19 0.06 -0.13 -0.04 6.97 7.04 2oafB1 HIS 132 HE1 0.02 0.06 0.02 -0.04 7.75 7.80 2oafB1 LEU 133 H -0.56 0.12 -0.26 -0.55 8.37 7.13 2oafB1 LEU 133 HA 0.11 0.12 0.57 -0.75 4.35 4.39 2oafB1 LEU 133 HB2 -0.21 0.10 0.07 -0.04 1.64 1.56 2oafB1 LEU 133 HB3 0.25 0.01 -0.02 -0.04 1.64 1.83 2oafB1 LEU 133 HG -0.75 -0.09 -0.01 -0.04 1.64 0.75 2oafB1 LEU 133 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2oafB1 LEU 133 HD23 0.21 0.01 -0.08 -0.04 0.89 1.00 2oafB1 ARG 134 H -0.08 0.54 -0.14 -0.55 8.46 8.23 2oafB1 ARG 134 HA 0.02 0.00 0.35 -0.75 4.34 3.96 2oafB1 ARG 134 HB2 -0.07 0.06 -0.04 -0.04 1.90 1.81 2oafB1 ARG 134 HB3 -0.02 0.13 0.10 -0.04 1.80 1.97 2oafB1 ARG 134 HG2 0.01 -0.00 -0.23 -0.04 1.67 1.40 2oafB1 ARG 134 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.61 2oafB1 ARG 134 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.09 2oafB1 ARG 134 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2oafB1 ALA 135 H 0.05 0.41 -0.34 -0.55 8.40 7.96 2oafB1 ALA 135 HA 0.04 0.00 0.41 -0.75 4.34 4.04 2oafB1 ALA 135 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2oafB1 LEU 136 H 0.13 0.28 -0.26 -0.55 8.37 7.98 2oafB1 LEU 136 HA 0.13 0.06 0.54 -0.75 4.35 4.32 2oafB1 LEU 136 HB2 0.26 0.04 0.09 -0.04 1.64 1.99 2oafB1 LEU 136 HB3 0.20 0.01 -0.04 -0.04 1.64 1.77 2oafB1 LEU 136 HG 0.22 0.12 0.12 -0.04 1.64 2.06 2oafB1 LEU 136 HD13 0.39 0.01 0.02 -0.04 0.93 1.30 2oafB1 LEU 136 HD23 0.14 0.01 0.04 -0.04 0.89 1.04 2oafB1 ILE 137 H 0.17 0.38 -0.16 -0.55 8.25 8.08 2oafB1 ILE 137 HA 0.45 0.07 0.42 -0.75 4.18 4.36 2oafB1 ILE 137 HB 0.10 0.01 0.10 -0.04 1.89 2.06 2oafB1 ILE 137 HG12 0.16 -0.05 -0.08 -0.04 1.49 1.47 2oafB1 ILE 137 HG13 0.31 0.08 -0.05 -0.04 1.21 1.51 2oafB1 ILE 137 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.60 2oafB1 ILE 137 HD13 0.34 -0.04 -0.25 -0.04 0.88 0.89 2oafB1 GLU 138 H 0.07 0.56 0.06 -0.55 8.60 8.74 2oafB1 GLU 138 HA 0.03 -0.03 0.24 -0.75 4.29 3.77 2oafB1 GLU 138 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 2oafB1 GLU 138 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 2oafB1 GLU 138 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2oafB1 GLU 138 HG3 0.02 0.08 0.12 -0.04 2.34 2.52 2oafB1 PRO 139 HA -0.10 0.02 0.46 -0.51 4.44 4.31 2oafB1 PRO 139 HB2 -0.57 0.07 -0.08 -0.04 2.28 1.66 2oafB1 PRO 139 HB3 -0.19 -0.07 0.09 -0.04 2.02 1.81 2oafB1 PRO 139 HG2 -0.07 0.09 0.04 -0.04 2.03 2.04 2oafB1 PRO 139 HG3 -0.06 -0.08 0.04 -0.04 2.03 1.90 2oafB1 PRO 139 HD2 0.03 0.23 -0.76 -0.04 3.68 3.14 2oafB1 PRO 139 HD3 0.01 0.08 -0.09 -0.04 3.65 3.61 2oafB1 HIS 140 H 0.04 0.59 -0.37 -0.55 8.41 8.12 2oafB1 HIS 140 HA 0.04 0.11 0.80 -0.75 4.63 4.82 2oafB1 HIS 140 HB2 0.23 0.10 0.12 -0.04 3.26 3.66 2oafB1 HIS 140 HB3 0.19 -0.09 0.18 -0.04 3.20 3.44 2oafB1 HIS 140 HD2 -0.11 -0.00 0.00 -0.04 6.97 6.82 2oafB1 HIS 140 HE1 -0.28 0.00 0.03 -0.04 7.75 7.46 2oafB1 ILE 141 H 0.06 0.36 -0.14 -0.55 8.25 7.97 2oafB1 ILE 141 HA 0.14 0.41 0.70 -0.75 4.18 4.68 2oafB1 ILE 141 HB 0.03 -0.00 0.11 -0.04 1.89 1.99 2oafB1 ILE 141 HG12 -0.04 0.01 -0.31 -0.04 1.49 1.12 2oafB1 ILE 141 HG13 0.03 0.05 -0.17 -0.04 1.21 1.08 2oafB1 ILE 141 HG23 0.04 0.02 -0.19 -0.04 0.93 0.75 2oafB1 ILE 141 HD13 -0.02 -0.06 -0.13 -0.04 0.88 0.62 2oafB1 PRO 142 HA 0.01 -0.01 0.47 -0.51 4.44 4.40 2oafB1 PRO 142 HB2 0.04 0.09 -0.07 -0.04 2.28 2.30 2oafB1 PRO 142 HB3 -0.05 -0.11 0.09 -0.04 2.02 1.90 2oafB1 PRO 142 HG2 0.09 0.05 0.05 -0.04 2.03 2.18 2oafB1 PRO 142 HG3 -0.14 -0.04 0.07 -0.04 2.03 1.88 2oafB1 PRO 142 HD2 0.28 0.10 0.29 -0.04 3.68 4.31 2oafB1 PRO 142 HD3 0.31 0.41 0.39 -0.04 3.65 4.72 2oafB1 ALA 143 H -0.00 0.04 0.06 -0.55 8.40 7.96 2oafB1 ALA 143 HA 0.01 0.13 0.25 -0.75 4.34 3.98 2oafB1 ALA 143 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44