============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 26 1.000 22.286 14.645 -2.261 -99.200 -91.000 TRP 40 1.040 5.320 26.380 -8.261 -99.200 -91.000 TRP6 40 1.020 5.554 27.774 -10.160 -99.200 -91.000 HIS 49 0.900 8.616 18.859 3.639 -99.200 -91.000 TYR 50 0.840 9.399 23.123 5.253 -99.200 -91.000 HIS 53 0.900 10.036 23.943 11.217 -99.200 -91.000 PHE 58 1.000 11.084 29.182 11.309 -99.200 -91.000 PHE 59 1.000 3.732 27.207 8.833 -99.200 -91.000 TYR 65 0.840 13.497 28.928 0.612 -99.200 -91.000 TYR 80 0.840 23.807 3.184 9.648 -99.200 -91.000 PHE 106 1.000 26.809 23.966 -4.534 -99.200 -91.000 HIS 119 0.900 13.285 18.757 4.136 -99.200 -91.000 PHE 134 1.000 6.794 16.723 -0.835 -99.200 -91.000 PHE 135 1.000 9.037 11.222 -4.867 -99.200 -91.000 PHE 141 1.000 10.576 4.049 -10.739 -99.200 -91.000 TYR 143 0.840 17.951 2.438 -10.139 -99.200 -91.000 TRP 149 1.040 29.555 -5.124 -9.794 -99.200 -91.000 TRP6 149 1.020 31.794 -5.775 -9.383 -99.200 -91.000 PHE 150 1.000 34.313 -3.431 -4.542 -99.200 -91.000 TYR 151 0.840 30.223 -1.083 -2.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxfA1 GLU 6 HA -0.45 -0.03 0.18 -0.75 4.29 3.25 2dxfA1 GLU 6 HB2 -0.32 0.00 -0.02 -0.04 2.09 1.71 2dxfA1 GLU 6 HB3 -1.06 -0.07 0.07 -0.04 1.99 0.88 2dxfA1 GLU 6 HG2 -0.17 0.00 0.05 -0.04 2.34 2.18 2dxfA1 GLU 6 HG3 -0.13 0.03 0.05 -0.04 2.34 2.24 2dxfA1 THR 7 H -0.15 0.25 0.09 -0.55 8.28 7.91 2dxfA1 THR 7 HA -0.16 -0.03 0.26 -0.75 4.39 3.71 2dxfA1 THR 7 HB -0.09 0.03 0.11 -0.04 4.32 4.33 2dxfA1 THR 7 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.93 2dxfA1 GLU 8 H -0.10 0.50 0.40 -0.55 8.60 8.86 2dxfA1 GLU 8 HA -0.06 0.24 0.91 -0.75 4.29 4.62 2dxfA1 GLU 8 HB2 -0.03 -0.18 -0.00 -0.04 2.09 1.84 2dxfA1 GLU 8 HB3 -0.02 0.00 0.15 -0.04 1.99 2.08 2dxfA1 GLU 8 HG2 -0.07 0.15 -0.29 -0.04 2.34 2.09 2dxfA1 GLU 8 HG3 -0.11 0.15 0.05 -0.04 2.34 2.38 2dxfA1 ARG 9 H -0.04 0.21 0.22 -0.55 8.46 8.30 2dxfA1 ARG 9 HA -0.07 0.43 1.11 -0.75 4.34 5.06 2dxfA1 ARG 9 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.82 2dxfA1 ARG 9 HB3 -0.07 0.04 -0.06 -0.04 1.80 1.67 2dxfA1 ARG 9 HG2 -0.08 0.05 -0.11 -0.04 1.67 1.50 2dxfA1 ARG 9 HG3 -0.06 -0.06 -0.26 -0.04 1.67 1.25 2dxfA1 ARG 9 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.01 2dxfA1 ARG 9 HD3 -0.09 0.01 -0.12 -0.04 3.22 2.98 2dxfA1 THR 10 H -0.08 0.66 0.35 -0.55 8.28 8.66 2dxfA1 THR 10 HA -0.02 0.10 0.88 -0.75 4.39 4.60 2dxfA1 THR 10 HB -0.04 -0.10 -0.29 -0.04 4.32 3.85 2dxfA1 THR 10 HG23 -0.12 0.06 -0.20 -0.04 1.22 0.92 2dxfA1 LEU 11 H 0.03 0.05 0.22 -0.55 8.37 8.12 2dxfA1 LEU 11 HA -0.01 0.32 1.03 -0.75 4.35 4.94 2dxfA1 LEU 11 HB2 0.11 0.01 -0.01 -0.04 1.64 1.71 2dxfA1 LEU 11 HB3 0.18 -0.10 0.09 -0.04 1.64 1.77 2dxfA1 LEU 11 HG 0.25 0.01 -0.30 -0.04 1.64 1.56 2dxfA1 LEU 11 HD13 0.01 0.01 -0.38 -0.04 0.93 0.52 2dxfA1 LEU 11 HD23 0.15 0.06 -0.09 -0.04 0.89 0.97 2dxfA1 VAL 12 H -0.03 0.76 0.41 -0.55 8.24 8.84 2dxfA1 VAL 12 HA 0.02 0.35 1.05 -0.75 4.13 4.80 2dxfA1 VAL 12 HB -0.12 -0.01 0.07 -0.04 2.12 2.02 2dxfA1 VAL 12 HG13 0.10 0.02 -0.18 -0.04 0.97 0.86 2dxfA1 VAL 12 HG23 -0.27 -0.01 -0.13 -0.04 0.95 0.50 2dxfA1 ILE 13 H 0.12 0.35 0.27 -0.55 8.25 8.44 2dxfA1 ILE 13 HA -0.09 0.32 1.14 -0.75 4.18 4.80 2dxfA1 ILE 13 HB 0.03 -0.10 0.09 -0.04 1.89 1.88 2dxfA1 ILE 13 HG12 -0.46 0.06 -0.15 -0.04 1.49 0.90 2dxfA1 ILE 13 HG13 -0.08 -0.07 -0.29 -0.04 1.21 0.73 2dxfA1 ILE 13 HG23 -0.19 0.01 -0.29 -0.04 0.93 0.42 2dxfA1 ILE 13 HD13 -0.77 0.01 -0.11 -0.04 0.88 -0.03 2dxfA1 ILE 14 H -0.02 0.82 0.30 -0.55 8.25 8.79 2dxfA1 ILE 14 HA 0.06 0.14 0.83 -0.75 4.18 4.46 2dxfA1 ILE 14 HB -0.00 -0.11 0.30 -0.04 1.89 2.04 2dxfA1 ILE 14 HG12 0.11 0.03 -0.02 -0.04 1.49 1.57 2dxfA1 ILE 14 HG13 0.07 0.05 -0.03 -0.04 1.21 1.26 2dxfA1 ILE 14 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2dxfA1 ILE 14 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.89 2dxfA1 LYS 15 H 0.03 0.47 0.23 -0.55 8.42 8.60 2dxfA1 LYS 15 HA -0.12 0.16 0.37 -0.75 4.32 3.97 2dxfA1 LYS 15 HB2 0.06 -0.07 -0.08 -0.04 1.87 1.74 2dxfA1 LYS 15 HB3 -0.26 -0.00 0.03 -0.04 1.79 1.52 2dxfA1 LYS 15 HG2 -0.07 0.02 -0.13 -0.04 1.46 1.24 2dxfA1 LYS 15 HG3 0.05 0.11 -0.18 -0.04 1.46 1.40 2dxfA1 LYS 15 HD2 0.20 -0.08 -0.38 -0.04 1.69 1.39 2dxfA1 LYS 15 HD3 -0.03 -0.04 -0.14 -0.04 1.68 1.43 2dxfA1 LYS 15 HE2 0.24 -0.04 -0.16 -0.04 2.99 2.99 2dxfA1 LYS 15 HE3 0.24 0.02 -0.80 -0.04 2.99 2.42 2dxfA1 PRO 16 HA -0.11 0.19 0.44 -0.51 4.44 4.45 2dxfA1 PRO 16 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 2dxfA1 PRO 16 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 2dxfA1 PRO 16 HG2 -0.15 0.28 0.15 -0.04 2.03 2.27 2dxfA1 PRO 16 HG3 -0.18 0.27 0.01 -0.04 2.03 2.10 2dxfA1 PRO 16 HD2 -0.51 0.02 0.11 -0.04 3.68 3.26 2dxfA1 PRO 16 HD3 -0.24 0.14 0.19 -0.04 3.65 3.70 2dxfA1 ASP 17 H 0.17 0.08 -0.23 -0.55 8.40 7.87 2dxfA1 ASP 17 HA 0.05 0.12 0.41 -0.75 4.63 4.46 2dxfA1 ASP 17 HB2 0.06 0.10 -0.00 -0.04 2.71 2.83 2dxfA1 ASP 17 HB3 0.15 0.02 0.05 -0.04 2.70 2.88 2dxfA1 ALA 18 H 0.04 0.19 -0.24 -0.55 8.40 7.84 2dxfA1 ALA 18 HA -0.02 0.10 0.37 -0.75 4.34 4.03 2dxfA1 ALA 18 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2dxfA1 VAL 19 H -0.04 0.50 -0.14 -0.55 8.24 8.01 2dxfA1 VAL 19 HA -0.06 -0.10 0.40 -0.75 4.13 3.62 2dxfA1 VAL 19 HB -0.11 0.10 0.13 -0.04 2.12 2.20 2dxfA1 VAL 19 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.66 2dxfA1 VAL 19 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.81 2dxfA1 VAL 20 H -0.05 0.64 -0.07 -0.55 8.24 8.21 2dxfA1 VAL 20 HA -0.06 0.03 0.40 -0.75 4.13 3.75 2dxfA1 VAL 20 HB -0.02 0.06 0.13 -0.04 2.12 2.25 2dxfA1 VAL 20 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2dxfA1 VAL 20 HG23 -0.05 0.01 0.05 -0.04 0.95 0.91 2dxfA1 ARG 21 H -0.04 0.34 -0.36 -0.55 8.46 7.85 2dxfA1 ARG 21 HA -0.04 0.10 0.57 -0.75 4.34 4.21 2dxfA1 ARG 21 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 2dxfA1 ARG 21 HB3 -0.08 -0.03 0.11 -0.04 1.80 1.76 2dxfA1 ARG 21 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.58 2dxfA1 ARG 21 HG3 -0.02 0.01 0.03 -0.04 1.67 1.64 2dxfA1 ARG 21 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.08 2dxfA1 ARG 21 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.04 2dxfA1 GLY 22 H -0.06 0.38 -0.50 -0.55 8.43 7.70 2dxfA1 GLY 22 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 2dxfA1 GLY 22 HA3 -0.06 0.07 0.45 -0.51 4.01 3.95 2dxfA1 LEU 23 H -0.09 0.61 0.02 -0.55 8.37 8.37 2dxfA1 LEU 23 HA -0.18 0.20 0.85 -0.75 4.35 4.47 2dxfA1 LEU 23 HB2 -0.15 -0.02 0.01 -0.04 1.64 1.45 2dxfA1 LEU 23 HB3 -0.38 -0.06 0.10 -0.04 1.64 1.26 2dxfA1 LEU 23 HG -0.19 0.06 -0.30 -0.04 1.64 1.17 2dxfA1 LEU 23 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.51 2dxfA1 LEU 23 HD23 -0.47 0.03 -0.10 -0.04 0.89 0.31 2dxfA1 ILE 24 H -0.05 0.19 -0.16 -0.55 8.25 7.68 2dxfA1 ILE 24 HA -0.00 0.07 0.31 -0.75 4.18 3.80 2dxfA1 ILE 24 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 2dxfA1 ILE 24 HG12 -0.02 0.00 -0.04 -0.04 1.49 1.39 2dxfA1 ILE 24 HG13 -0.04 -0.01 0.00 -0.04 1.21 1.13 2dxfA1 ILE 24 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2dxfA1 ILE 24 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.80 2dxfA1 GLY 25 H -0.03 0.17 -0.16 -0.55 8.43 7.86 2dxfA1 GLY 25 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 2dxfA1 GLY 25 HA3 -0.01 0.10 0.25 -0.51 4.01 3.84 2dxfA1 GLU 26 H -0.05 0.14 -0.27 -0.55 8.60 7.88 2dxfA1 GLU 26 HA 0.01 0.05 0.36 -0.75 4.29 3.96 2dxfA1 GLU 26 HB2 -0.15 0.08 0.07 -0.04 2.09 2.05 2dxfA1 GLU 26 HB3 0.11 0.04 -0.01 -0.04 1.99 2.09 2dxfA1 GLU 26 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2dxfA1 GLU 26 HG3 -0.07 -0.08 0.03 -0.04 2.34 2.18 2dxfA1 ILE 27 H 0.01 0.47 -0.24 -0.55 8.25 7.93 2dxfA1 ILE 27 HA -0.02 0.06 0.41 -0.75 4.18 3.88 2dxfA1 ILE 27 HB 0.06 0.08 0.13 -0.04 1.89 2.12 2dxfA1 ILE 27 HG12 0.22 -0.02 -0.04 -0.04 1.49 1.62 2dxfA1 ILE 27 HG13 0.08 0.13 0.04 -0.04 1.21 1.41 2dxfA1 ILE 27 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 2dxfA1 ILE 27 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 2dxfA1 ILE 28 H 0.04 0.57 -0.04 -0.55 8.25 8.27 2dxfA1 ILE 28 HA 0.25 -0.01 0.33 -0.75 4.18 4.00 2dxfA1 ILE 28 HB 0.05 0.09 0.14 -0.04 1.89 2.13 2dxfA1 ILE 28 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.54 2dxfA1 ILE 28 HG13 0.10 0.10 0.06 -0.04 1.21 1.43 2dxfA1 ILE 28 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 2dxfA1 ILE 28 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 2dxfA1 SER 29 H 0.00 0.63 -0.20 -0.55 8.46 8.35 2dxfA1 SER 29 HA 0.02 -0.04 0.35 -0.75 4.49 4.07 2dxfA1 SER 29 HB2 -0.00 0.15 0.11 -0.04 3.95 4.17 2dxfA1 SER 29 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.83 2dxfA1 ARG 30 H -0.14 0.45 -0.31 -0.55 8.46 7.91 2dxfA1 ARG 30 HA -0.09 0.02 0.42 -0.75 4.34 3.93 2dxfA1 ARG 30 HB2 -0.53 0.13 0.13 -0.04 1.90 1.59 2dxfA1 ARG 30 HB3 -0.26 -0.03 0.03 -0.04 1.80 1.49 2dxfA1 ARG 30 HG2 -0.09 -0.07 0.02 -0.04 1.67 1.49 2dxfA1 ARG 30 HG3 -0.09 0.30 0.13 -0.04 1.67 1.96 2dxfA1 ARG 30 HD2 -0.24 -0.05 -0.02 -0.04 3.22 2.87 2dxfA1 ARG 30 HD3 -0.18 0.03 -0.01 -0.04 3.22 3.01 2dxfA1 PHE 31 H -0.24 0.39 -0.22 -0.55 8.34 7.72 2dxfA1 PHE 31 HA -0.00 0.03 0.47 -0.75 4.62 4.36 2dxfA1 PHE 31 HB2 0.01 0.14 0.12 -0.04 3.15 3.39 2dxfA1 PHE 31 HB3 0.00 -0.08 -0.06 -0.04 3.06 2.88 2dxfA1 PHE 31 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2dxfA1 PHE 31 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.21 2dxfA1 PHE 31 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2dxfA1 GLU 32 H 0.12 0.51 -0.00 -0.55 8.60 8.68 2dxfA1 GLU 32 HA 0.08 0.19 0.44 -0.75 4.29 4.24 2dxfA1 GLU 32 HB2 0.05 0.05 0.14 -0.04 2.09 2.29 2dxfA1 GLU 32 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 2dxfA1 GLU 32 HG2 0.08 -0.02 0.04 -0.04 2.34 2.40 2dxfA1 GLU 32 HG3 0.11 0.07 0.01 -0.04 2.34 2.48 2dxfA1 LYS 33 H 0.02 0.68 -0.14 -0.55 8.42 8.43 2dxfA1 LYS 33 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 2dxfA1 LYS 33 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 2dxfA1 LYS 33 HB3 -0.01 0.10 0.08 -0.04 1.79 1.92 2dxfA1 LYS 33 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2dxfA1 LYS 33 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 2dxfA1 LYS 33 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2dxfA1 LYS 33 HD3 -0.00 0.02 0.12 -0.04 1.68 1.77 2dxfA1 LYS 33 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2dxfA1 LYS 33 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2dxfA1 LYS 34 H 0.04 0.30 -0.43 -0.55 8.42 7.78 2dxfA1 LYS 34 HA 0.00 0.04 0.48 -0.75 4.32 4.09 2dxfA1 LYS 34 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 2dxfA1 LYS 34 HB3 0.09 0.06 0.15 -0.04 1.79 2.05 2dxfA1 LYS 34 HG2 0.07 -0.06 -0.05 -0.04 1.46 1.37 2dxfA1 LYS 34 HG3 0.02 -0.04 -0.11 -0.04 1.46 1.29 2dxfA1 LYS 34 HD2 0.00 0.02 0.10 -0.04 1.69 1.77 2dxfA1 LYS 34 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2dxfA1 LYS 34 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2dxfA1 LYS 34 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 2dxfA1 GLY 35 H 0.02 0.38 -0.34 -0.55 8.43 7.94 2dxfA1 GLY 35 HA2 -0.02 0.00 0.27 -0.51 4.01 3.75 2dxfA1 GLY 35 HA3 -0.05 0.12 0.82 -0.51 4.01 4.38 2dxfA1 LEU 36 H 0.04 0.27 0.01 -0.55 8.37 8.14 2dxfA1 LEU 36 HA -0.04 0.09 0.56 -0.75 4.35 4.21 2dxfA1 LEU 36 HB2 0.09 0.08 0.00 -0.04 1.64 1.76 2dxfA1 LEU 36 HB3 -0.04 -0.07 -0.09 -0.04 1.64 1.40 2dxfA1 LEU 36 HG 0.02 0.02 -0.13 -0.04 1.64 1.51 2dxfA1 LEU 36 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2dxfA1 LEU 36 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 2dxfA1 LYS 37 H -0.06 0.64 0.39 -0.55 8.42 8.84 2dxfA1 LYS 37 HA 0.00 0.15 0.87 -0.75 4.32 4.59 2dxfA1 LYS 37 HB2 -0.11 0.03 0.06 -0.04 1.87 1.80 2dxfA1 LYS 37 HB3 -0.11 -0.04 0.18 -0.04 1.79 1.78 2dxfA1 LYS 37 HG2 -0.13 0.03 -0.44 -0.04 1.46 0.87 2dxfA1 LYS 37 HG3 -0.22 -0.01 -0.04 -0.04 1.46 1.15 2dxfA1 LYS 37 HD2 -0.27 -0.06 -0.01 -0.04 1.69 1.30 2dxfA1 LYS 37 HD3 -0.93 0.05 -0.04 -0.04 1.68 0.72 2dxfA1 LYS 37 HE2 -0.36 -0.09 0.00 -0.04 2.99 2.50 2dxfA1 LYS 37 HE3 -0.18 -0.00 0.03 -0.04 2.99 2.79 2dxfA1 ILE 38 H 0.10 0.18 0.14 -0.55 8.25 8.12 2dxfA1 ILE 38 HA 0.01 0.20 0.81 -0.75 4.18 4.44 2dxfA1 ILE 38 HB 0.13 -0.01 0.17 -0.04 1.89 2.15 2dxfA1 ILE 38 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 2dxfA1 ILE 38 HG13 0.08 -0.00 -0.05 -0.04 1.21 1.20 2dxfA1 ILE 38 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 2dxfA1 ILE 38 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.91 2dxfA1 VAL 39 H -0.01 0.54 0.35 -0.55 8.24 8.57 2dxfA1 VAL 39 HA 0.30 0.20 0.88 -0.75 4.13 4.76 2dxfA1 VAL 39 HB 0.03 0.09 0.23 -0.04 2.12 2.43 2dxfA1 VAL 39 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 2dxfA1 VAL 39 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 2dxfA1 GLY 40 H -0.03 0.24 0.17 -0.55 8.43 8.26 2dxfA1 GLY 40 HA2 0.06 0.26 0.67 -0.51 4.01 4.48 2dxfA1 GLY 40 HA3 -0.40 0.03 0.38 -0.51 4.01 3.51 2dxfA1 MET 41 H 0.27 0.33 0.19 -0.55 8.47 8.72 2dxfA1 MET 41 HA 0.29 0.28 0.74 -0.75 4.52 5.08 2dxfA1 MET 41 HB2 0.09 0.07 -0.05 -0.04 2.15 2.22 2dxfA1 MET 41 HB3 0.11 -0.03 -0.08 -0.04 2.03 2.00 2dxfA1 MET 41 HG2 0.08 -0.04 -0.25 -0.04 2.63 2.38 2dxfA1 MET 41 HG3 0.09 0.08 0.01 -0.04 2.56 2.71 2dxfA1 MET 41 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.03 2dxfA1 LYS 42 H 0.14 0.62 0.34 -0.55 8.42 8.97 2dxfA1 LYS 42 HA 0.06 0.04 0.55 -0.75 4.32 4.22 2dxfA1 LYS 42 HB2 0.01 0.05 0.07 -0.04 1.87 1.95 2dxfA1 LYS 42 HB3 0.09 0.16 -0.02 -0.04 1.79 1.98 2dxfA1 LYS 42 HG2 -0.15 -0.05 -0.17 -0.04 1.46 1.05 2dxfA1 LYS 42 HG3 -0.15 -0.07 -0.16 -0.04 1.46 1.04 2dxfA1 LYS 42 HD2 -0.10 0.00 -0.07 -0.04 1.69 1.48 2dxfA1 LYS 42 HD3 -0.10 -0.00 -0.05 -0.04 1.68 1.48 2dxfA1 LYS 42 HE2 -1.24 -0.05 -0.09 -0.04 2.99 1.57 2dxfA1 LYS 42 HE3 -0.37 -0.09 -0.04 -0.04 2.99 2.45 2dxfA1 MET 43 H 0.01 0.16 0.21 -0.55 8.47 8.31 2dxfA1 MET 43 HA -0.04 0.30 1.06 -0.75 4.52 5.08 2dxfA1 MET 43 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 2dxfA1 MET 43 HB3 -0.01 -0.04 0.19 -0.04 2.03 2.14 2dxfA1 MET 43 HG2 -0.04 -0.03 -0.22 -0.04 2.63 2.31 2dxfA1 MET 43 HG3 -0.08 0.16 0.01 -0.04 2.56 2.60 2dxfA1 MET 43 HE3 -0.07 -0.00 -0.10 -0.04 2.10 1.89 2dxfA1 ILE 44 H -0.05 0.52 0.40 -0.55 8.25 8.56 2dxfA1 ILE 44 HA 0.05 0.17 0.76 -0.75 4.18 4.41 2dxfA1 ILE 44 HB 0.05 -0.03 0.02 -0.04 1.89 1.89 2dxfA1 ILE 44 HG12 -0.08 0.02 -0.04 -0.04 1.49 1.35 2dxfA1 ILE 44 HG13 0.00 -0.07 -0.32 -0.04 1.21 0.78 2dxfA1 ILE 44 HG23 -0.04 0.02 -0.26 -0.04 0.93 0.60 2dxfA1 ILE 44 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 2dxfA1 TRP 45 H 0.21 0.24 0.08 -0.55 7.97 7.96 2dxfA1 TRP 45 HA -0.02 0.18 0.92 -0.75 4.62 4.94 2dxfA1 TRP 45 HB2 -0.01 -0.03 -0.02 -0.04 3.23 3.13 2dxfA1 TRP 45 HB3 -0.01 -0.03 0.11 -0.04 3.23 3.26 2dxfA1 TRP 45 HD1 -0.01 0.11 -0.23 -0.04 7.22 7.05 2dxfA1 TRP 45 HE1 -0.00 0.59 -0.25 -0.04 10.20 10.50 2dxfA1 TRP 45 HE3 -0.01 -0.05 -0.03 -0.04 7.59 7.47 2dxfA1 TRP 45 HZ2 0.00 0.25 0.00 -0.04 7.44 7.66 2dxfA1 TRP 45 HZ3 -0.00 -0.03 0.01 -0.04 7.13 7.06 2dxfA1 TRP 45 HH2 0.00 -0.02 0.04 -0.04 7.19 7.17 2dxfA1 ILE 46 H 0.23 0.24 0.03 -0.55 8.25 8.20 2dxfA1 ILE 46 HA 0.15 -0.01 0.48 -0.75 4.18 4.04 2dxfA1 ILE 46 HB 0.13 0.16 0.03 -0.04 1.89 2.16 2dxfA1 ILE 46 HG12 0.22 -0.01 -0.09 -0.04 1.49 1.56 2dxfA1 ILE 46 HG13 0.06 -0.03 -0.06 -0.04 1.21 1.14 2dxfA1 ILE 46 HG23 0.13 0.03 -0.18 -0.04 0.93 0.86 2dxfA1 ILE 46 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 2dxfA1 ASP 47 H 0.06 0.05 0.20 -0.55 8.40 8.16 2dxfA1 ASP 47 HA 0.01 0.29 0.72 -0.75 4.63 4.89 2dxfA1 ASP 47 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.74 2dxfA1 ASP 47 HB3 -0.04 0.15 0.10 -0.04 2.70 2.87 2dxfA1 ARG 48 H 0.00 0.21 0.13 -0.55 8.46 8.25 2dxfA1 ARG 48 HA 0.04 0.13 0.32 -0.75 4.34 4.08 2dxfA1 ARG 48 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 2dxfA1 ARG 48 HB3 0.02 0.03 -0.00 -0.04 1.80 1.80 2dxfA1 ARG 48 HG2 0.02 0.08 -0.03 -0.04 1.67 1.70 2dxfA1 ARG 48 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 2dxfA1 ARG 48 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2dxfA1 ARG 48 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2dxfA1 GLU 49 H 0.01 0.10 -0.14 -0.55 8.60 8.03 2dxfA1 GLU 49 HA 0.04 0.10 0.36 -0.75 4.29 4.03 2dxfA1 GLU 49 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 2dxfA1 GLU 49 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 2dxfA1 GLU 49 HG2 -0.01 0.03 -0.25 -0.04 2.34 2.07 2dxfA1 GLU 49 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2dxfA1 LEU 50 H 0.01 0.08 -0.22 -0.55 8.37 7.68 2dxfA1 LEU 50 HA -0.05 0.11 0.43 -0.75 4.35 4.09 2dxfA1 LEU 50 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 2dxfA1 LEU 50 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 2dxfA1 LEU 50 HG -0.10 -0.02 -0.23 -0.04 1.64 1.25 2dxfA1 LEU 50 HD13 -0.41 0.01 -0.00 -0.04 0.93 0.49 2dxfA1 LEU 50 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2dxfA1 ALA 51 H 0.06 0.49 -0.24 -0.55 8.40 8.16 2dxfA1 ALA 51 HA 0.13 0.02 0.33 -0.75 4.34 4.08 2dxfA1 ALA 51 HB3 0.11 0.03 -0.04 -0.04 1.41 1.47 2dxfA1 GLU 52 H 0.10 0.63 -0.16 -0.55 8.60 8.62 2dxfA1 GLU 52 HA 0.31 0.02 0.30 -0.75 4.29 4.17 2dxfA1 GLU 52 HB2 0.14 0.09 0.04 -0.04 2.09 2.31 2dxfA1 GLU 52 HB3 0.33 -0.04 -0.02 -0.04 1.99 2.23 2dxfA1 GLU 52 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.21 2dxfA1 GLU 52 HG3 0.07 0.37 0.05 -0.04 2.34 2.79 2dxfA1 LYS 53 H 0.07 0.33 -0.40 -0.55 8.42 7.87 2dxfA1 LYS 53 HA 0.05 0.03 0.47 -0.75 4.32 4.11 2dxfA1 LYS 53 HB2 -0.04 0.13 0.14 -0.04 1.87 2.06 2dxfA1 LYS 53 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.69 2dxfA1 LYS 53 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 2dxfA1 LYS 53 HG3 0.00 0.32 0.08 -0.04 1.46 1.82 2dxfA1 LYS 53 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2dxfA1 LYS 53 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 2dxfA1 LYS 53 HE2 -0.07 -0.07 -0.07 -0.04 2.99 2.75 2dxfA1 LYS 53 HE3 -0.11 0.04 0.01 -0.04 2.99 2.89 2dxfA1 HIS 54 H 0.09 0.50 -0.13 -0.55 8.41 8.33 2dxfA1 HIS 54 HA -0.08 0.01 0.38 -0.75 4.63 4.19 2dxfA1 HIS 54 HB2 -0.03 0.03 0.07 -0.04 3.26 3.29 2dxfA1 HIS 54 HB3 -0.17 0.12 0.13 -0.04 3.20 3.24 2dxfA1 HIS 54 HD2 -1.70 0.02 -0.14 -0.04 6.97 5.10 2dxfA1 HIS 54 HE1 -0.29 -0.07 -0.10 -0.04 7.75 7.26 2dxfA1 TYR 55 H 0.20 0.54 -0.28 -0.55 8.29 8.21 2dxfA1 TYR 55 HA -0.01 0.12 0.76 -0.75 4.56 4.67 2dxfA1 TYR 55 HB2 0.25 0.14 0.02 -0.04 3.06 3.43 2dxfA1 TYR 55 HB3 0.45 -0.12 0.13 -0.04 2.98 3.40 2dxfA1 TYR 55 HD2 0.20 0.02 -0.07 -0.04 7.15 7.25 2dxfA1 TYR 55 HE2 0.17 -0.00 -0.07 -0.04 6.85 6.91 2dxfA1 GLU 56 H 0.07 0.43 -0.54 -0.55 8.60 8.01 2dxfA1 GLU 56 HA 0.08 0.10 0.39 -0.75 4.29 4.10 2dxfA1 GLU 56 HB2 -0.02 -0.08 0.02 -0.04 2.09 1.98 2dxfA1 GLU 56 HB3 0.03 0.10 0.17 -0.04 1.99 2.25 2dxfA1 GLU 56 HG2 -0.01 0.34 0.07 -0.04 2.34 2.69 2dxfA1 GLU 56 HG3 -0.03 -0.17 -0.00 -0.04 2.34 2.10 2dxfA1 GLU 57 H -0.07 0.15 -0.29 -0.55 8.60 7.84 2dxfA1 GLU 57 HA -0.11 0.07 0.36 -0.75 4.29 3.86 2dxfA1 GLU 57 HB2 -0.18 0.00 0.07 -0.04 2.09 1.95 2dxfA1 GLU 57 HB3 -0.12 -0.00 0.08 -0.04 1.99 1.90 2dxfA1 GLU 57 HG2 -0.28 -0.01 -0.05 -0.04 2.34 1.95 2dxfA1 GLU 57 HG3 -1.31 0.04 -0.23 -0.04 2.34 0.80 2dxfA1 HIS 58 H 0.00 0.55 -0.42 -0.55 8.41 8.00 2dxfA1 HIS 58 HA -0.05 0.17 0.84 -0.75 4.63 4.83 2dxfA1 HIS 58 HB2 0.35 0.15 0.03 -0.04 3.26 3.75 2dxfA1 HIS 58 HB3 0.01 -0.11 0.12 -0.04 3.20 3.17 2dxfA1 HIS 58 HD2 0.26 0.03 -0.02 -0.04 6.97 7.20 2dxfA1 HIS 58 HE1 0.19 0.01 -0.06 -0.04 7.75 7.85 2dxfA1 ARG 59 H -0.31 0.52 -0.16 -0.55 8.46 7.96 2dxfA1 ARG 59 HA -2.37 0.00 0.32 -0.75 4.34 1.54 2dxfA1 ARG 59 HB2 -0.48 0.08 0.17 -0.04 1.90 1.63 2dxfA1 ARG 59 HB3 -0.31 0.01 0.09 -0.04 1.80 1.55 2dxfA1 ARG 59 HG2 -0.30 -0.00 -0.21 -0.04 1.67 1.12 2dxfA1 ARG 59 HG3 -0.51 -0.04 0.06 -0.04 1.67 1.13 2dxfA1 ARG 59 HD2 -0.13 0.01 0.01 -0.04 3.22 3.07 2dxfA1 ARG 59 HD3 -0.14 0.01 -0.01 -0.04 3.22 3.04 2dxfA1 GLU 60 H -0.23 0.12 -0.34 -0.55 8.60 7.60 2dxfA1 GLU 60 HA -0.16 0.23 0.88 -0.75 4.29 4.48 2dxfA1 GLU 60 HB2 -0.10 0.01 0.04 -0.04 2.09 1.99 2dxfA1 GLU 60 HB3 -0.08 -0.00 0.17 -0.04 1.99 2.03 2dxfA1 GLU 60 HG2 -0.11 0.05 -0.08 -0.04 2.34 2.16 2dxfA1 GLU 60 HG3 -0.14 -0.05 -0.14 -0.04 2.34 1.96 2dxfA1 LYS 61 H -0.25 0.55 -0.21 -0.55 8.42 7.96 2dxfA1 LYS 61 HA -0.17 0.20 0.79 -0.75 4.32 4.38 2dxfA1 LYS 61 HB2 -0.83 0.07 0.14 -0.04 1.87 1.21 2dxfA1 LYS 61 HB3 -0.78 -0.06 0.10 -0.04 1.79 1.01 2dxfA1 LYS 61 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.37 2dxfA1 LYS 61 HG3 -0.11 -0.06 -0.06 -0.04 1.46 1.19 2dxfA1 LYS 61 HD2 0.24 -0.04 0.05 -0.04 1.69 1.89 2dxfA1 LYS 61 HD3 0.19 -0.02 0.02 -0.04 1.68 1.83 2dxfA1 LYS 61 HE2 0.12 -0.01 0.00 -0.04 2.99 3.07 2dxfA1 LYS 61 HE3 0.13 0.15 0.06 -0.04 2.99 3.29 2dxfA1 PRO 62 HA -0.03 0.11 0.44 -0.51 4.44 4.46 2dxfA1 PRO 62 HB2 0.05 0.04 0.04 -0.04 2.28 2.36 2dxfA1 PRO 62 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 2dxfA1 PRO 62 HG2 0.11 -0.01 0.08 -0.04 2.03 2.17 2dxfA1 PRO 62 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2dxfA1 PRO 62 HD2 -0.10 0.07 0.26 -0.04 3.68 3.88 2dxfA1 PRO 62 HD3 -0.04 0.21 0.23 -0.04 3.65 4.00 2dxfA1 PHE 63 H -0.47 0.11 -0.35 -0.55 8.34 7.08 2dxfA1 PHE 63 HA 0.02 0.19 0.73 -0.75 4.62 4.81 2dxfA1 PHE 63 HB2 -0.03 -0.02 0.15 -0.04 3.15 3.21 2dxfA1 PHE 63 HB3 -0.01 0.05 0.04 -0.04 3.06 3.10 2dxfA1 PHE 63 HD2 -0.04 -0.03 -0.17 -0.04 7.28 6.99 2dxfA1 PHE 63 HE2 -0.24 0.02 -0.03 -0.04 7.38 7.08 2dxfA1 PHE 63 HZ -0.29 0.02 -0.02 -0.04 7.32 6.99 2dxfA1 PHE 64 H -0.08 0.55 -0.29 -0.55 8.34 7.97 2dxfA1 PHE 64 HA -0.02 0.01 0.28 -0.75 4.62 4.14 2dxfA1 PHE 64 HB2 -0.17 0.26 0.13 -0.04 3.15 3.32 2dxfA1 PHE 64 HB3 -0.06 -0.03 0.10 -0.04 3.06 3.04 2dxfA1 PHE 64 HD2 0.04 -0.02 -0.14 -0.04 7.28 7.11 2dxfA1 PHE 64 HE2 0.10 0.09 -0.10 -0.04 7.38 7.43 2dxfA1 PHE 64 HZ 0.08 0.00 -0.07 -0.04 7.32 7.30 2dxfA1 LYS 65 H 0.11 0.24 -0.10 -0.55 8.42 8.11 2dxfA1 LYS 65 HA -0.13 0.06 0.37 -0.75 4.32 3.87 2dxfA1 LYS 65 HB2 0.06 0.06 0.09 -0.04 1.87 2.04 2dxfA1 LYS 65 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2dxfA1 LYS 65 HG2 0.01 -0.03 -0.23 -0.04 1.46 1.18 2dxfA1 LYS 65 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2dxfA1 LYS 65 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 2dxfA1 LYS 65 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2dxfA1 LYS 65 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2dxfA1 LYS 65 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dxfA1 ALA 66 H 0.05 0.19 -0.26 -0.55 8.40 7.84 2dxfA1 ALA 66 HA 0.04 0.03 0.36 -0.75 4.34 4.01 2dxfA1 ALA 66 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 2dxfA1 LEU 67 H 0.06 0.54 -0.28 -0.55 8.37 8.14 2dxfA1 LEU 67 HA 0.12 -0.04 0.41 -0.75 4.35 4.09 2dxfA1 LEU 67 HB2 0.12 -0.02 0.05 -0.04 1.64 1.75 2dxfA1 LEU 67 HB3 -0.03 0.21 0.14 -0.04 1.64 1.92 2dxfA1 LEU 67 HG -0.35 0.01 -0.27 -0.04 1.64 0.98 2dxfA1 LEU 67 HD13 -0.20 -0.03 -0.00 -0.04 0.93 0.66 2dxfA1 LEU 67 HD23 -0.49 -0.00 -0.06 -0.04 0.89 0.30 2dxfA1 ILE 68 H -0.17 0.53 -0.11 -0.55 8.25 7.95 2dxfA1 ILE 68 HA 0.01 0.01 0.34 -0.75 4.18 3.79 2dxfA1 ILE 68 HB -0.16 0.09 0.10 -0.04 1.89 1.88 2dxfA1 ILE 68 HG12 -0.84 0.30 -0.00 -0.04 1.49 0.91 2dxfA1 ILE 68 HG13 -0.63 -0.04 -0.09 -0.04 1.21 0.41 2dxfA1 ILE 68 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2dxfA1 ILE 68 HD13 -0.14 -0.03 -0.27 -0.04 0.88 0.40 2dxfA1 ASP 69 H 0.01 0.58 -0.15 -0.55 8.40 8.28 2dxfA1 ASP 69 HA 0.06 0.02 0.29 -0.75 4.63 4.25 2dxfA1 ASP 69 HB2 0.06 0.06 0.13 -0.04 2.71 2.93 2dxfA1 ASP 69 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.68 2dxfA1 TYR 70 H 0.18 0.52 -0.28 -0.55 8.29 8.16 2dxfA1 TYR 70 HA 0.03 0.00 0.42 -0.75 4.56 4.26 2dxfA1 TYR 70 HB2 0.00 -0.07 0.08 -0.04 3.06 3.04 2dxfA1 TYR 70 HB3 0.00 0.14 0.20 -0.04 2.98 3.28 2dxfA1 TYR 70 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.12 2dxfA1 TYR 70 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2dxfA1 ILE 71 H 0.03 0.63 -0.02 -0.55 8.25 8.34 2dxfA1 ILE 71 HA -0.33 -0.03 0.37 -0.75 4.18 3.44 2dxfA1 ILE 71 HB 0.12 0.03 0.09 -0.04 1.89 2.09 2dxfA1 ILE 71 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.47 2dxfA1 ILE 71 HG13 -0.05 0.01 0.06 -0.04 1.21 1.20 2dxfA1 ILE 71 HG23 0.15 0.03 -0.14 -0.04 0.93 0.93 2dxfA1 ILE 71 HD13 -0.12 -0.02 -0.03 -0.04 0.88 0.67 2dxfA1 THR 72 H 0.08 0.35 -0.56 -0.55 8.28 7.60 2dxfA1 THR 72 HA 0.20 0.17 0.87 -0.75 4.39 4.88 2dxfA1 THR 72 HB 0.19 0.02 0.13 -0.04 4.32 4.61 2dxfA1 THR 72 HG23 0.10 -0.04 -0.32 -0.04 1.22 0.92 2dxfA1 LYS 73 H 0.08 0.35 -0.22 -0.55 8.42 8.07 2dxfA1 LYS 73 HA 0.20 -0.00 0.41 -0.75 4.32 4.18 2dxfA1 LYS 73 HB2 0.14 0.10 0.24 -0.04 1.87 2.30 2dxfA1 LYS 73 HB3 0.06 -0.07 0.13 -0.04 1.79 1.87 2dxfA1 LYS 73 HG2 0.08 -0.01 -0.10 -0.04 1.46 1.39 2dxfA1 LYS 73 HG3 0.11 -0.03 0.06 -0.04 1.46 1.57 2dxfA1 LYS 73 HD2 0.13 -0.04 -0.00 -0.04 1.69 1.73 2dxfA1 LYS 73 HD3 0.11 -0.04 -0.03 -0.04 1.68 1.68 2dxfA1 LYS 73 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2dxfA1 LYS 73 HE3 0.05 0.02 -0.03 -0.04 2.99 3.00 2dxfA1 THR 74 H -0.13 0.22 -0.05 -0.55 8.28 7.76 2dxfA1 THR 74 HA -0.85 0.15 0.67 -0.75 4.39 3.61 2dxfA1 THR 74 HB -0.48 -0.00 0.18 -0.04 4.32 3.98 2dxfA1 THR 74 HG23 -0.09 -0.02 -0.18 -0.04 1.22 0.89 2dxfA1 PRO 75 HA -0.60 0.08 0.68 -0.51 4.44 4.09 2dxfA1 PRO 75 HB2 -0.31 -0.03 -0.00 -0.04 2.28 1.89 2dxfA1 PRO 75 HB3 -0.22 0.04 -0.02 -0.04 2.02 1.78 2dxfA1 PRO 75 HG2 -0.39 0.02 0.03 -0.04 2.03 1.65 2dxfA1 PRO 75 HG3 -0.77 0.02 0.00 -0.04 2.03 1.24 2dxfA1 PRO 75 HD2 -0.69 0.08 0.19 -0.04 3.68 3.21 2dxfA1 PRO 75 HD3 -2.17 0.13 0.18 -0.04 3.65 1.75 2dxfA1 VAL 76 H -0.17 0.60 0.48 -0.55 8.24 8.60 2dxfA1 VAL 76 HA -0.15 0.20 0.82 -0.75 4.13 4.24 2dxfA1 VAL 76 HB -0.13 0.05 0.05 -0.04 2.12 2.04 2dxfA1 VAL 76 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.69 2dxfA1 VAL 76 HG23 -0.15 -0.03 -0.10 -0.04 0.95 0.63 2dxfA1 VAL 77 H -0.08 0.43 0.27 -0.55 8.24 8.32 2dxfA1 VAL 77 HA -0.05 0.28 1.14 -0.75 4.13 4.75 2dxfA1 VAL 77 HB -0.01 -0.08 0.18 -0.04 2.12 2.17 2dxfA1 VAL 77 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.74 2dxfA1 VAL 77 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2dxfA1 VAL 78 H -0.06 0.62 0.33 -0.55 8.24 8.57 2dxfA1 VAL 78 HA -0.11 0.22 1.04 -0.75 4.13 4.53 2dxfA1 VAL 78 HB -0.14 0.00 -0.01 -0.04 2.12 1.93 2dxfA1 VAL 78 HG13 -0.68 -0.02 -0.09 -0.04 0.97 0.14 2dxfA1 VAL 78 HG23 -0.23 0.03 0.04 -0.04 0.95 0.75 2dxfA1 MET 79 H 0.04 0.61 0.40 -0.55 8.47 8.97 2dxfA1 MET 79 HA 0.14 0.19 0.74 -0.75 4.52 4.83 2dxfA1 MET 79 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 2dxfA1 MET 79 HB3 0.07 -0.03 -0.17 -0.04 2.03 1.86 2dxfA1 MET 79 HG2 0.01 0.08 -0.00 -0.04 2.63 2.67 2dxfA1 MET 79 HG3 -0.08 -0.05 -0.19 -0.04 2.56 2.20 2dxfA1 MET 79 HE3 0.08 0.01 -0.09 -0.04 2.10 2.07 2dxfA1 VAL 80 H -0.19 0.66 0.35 -0.55 8.24 8.51 2dxfA1 VAL 80 HA -0.15 0.27 1.09 -0.75 4.13 4.59 2dxfA1 VAL 80 HB -0.32 -0.08 0.10 -0.04 2.12 1.79 2dxfA1 VAL 80 HG13 -0.16 0.00 -0.16 -0.04 0.97 0.61 2dxfA1 VAL 80 HG23 -0.71 0.00 -0.17 -0.04 0.95 0.03 2dxfA1 LEU 81 H -0.14 0.58 0.36 -0.55 8.37 8.63 2dxfA1 LEU 81 HA -0.11 0.33 1.03 -0.75 4.35 4.85 2dxfA1 LEU 81 HB2 -0.23 -0.08 0.05 -0.04 1.64 1.35 2dxfA1 LEU 81 HB3 -0.19 0.03 -0.07 -0.04 1.64 1.37 2dxfA1 LEU 81 HG -0.29 -0.04 -0.27 -0.04 1.64 1.00 2dxfA1 LEU 81 HD13 -1.08 -0.00 -0.12 -0.04 0.93 -0.31 2dxfA1 LEU 81 HD23 -0.14 0.03 -0.21 -0.04 0.89 0.53 2dxfA1 GLU 82 H -0.08 0.74 0.43 -0.55 8.60 9.14 2dxfA1 GLU 82 HA -0.08 0.32 1.21 -0.75 4.29 4.99 2dxfA1 GLU 82 HB2 -0.08 -0.03 -0.03 -0.04 2.09 1.92 2dxfA1 GLU 82 HB3 -0.09 -0.01 0.14 -0.04 1.99 1.99 2dxfA1 GLU 82 HG2 -0.09 -0.05 -0.10 -0.04 2.34 2.07 2dxfA1 GLU 82 HG3 -0.07 0.04 -0.05 -0.04 2.34 2.22 2dxfA1 GLY 83 H -0.08 0.53 0.39 -0.55 8.43 8.72 2dxfA1 GLY 83 HA2 -0.10 0.07 0.37 -0.51 4.01 3.83 2dxfA1 GLY 83 HA3 -0.08 0.18 0.53 -0.51 4.01 4.13 2dxfA1 ARG 84 H -0.11 0.22 0.09 -0.55 8.46 8.11 2dxfA1 ARG 84 HA -0.21 0.05 0.20 -0.75 4.34 3.62 2dxfA1 ARG 84 HB2 -0.12 0.03 0.08 -0.04 1.90 1.84 2dxfA1 ARG 84 HB3 -0.06 0.04 0.11 -0.04 1.80 1.84 2dxfA1 ARG 84 HG2 0.11 0.00 -0.26 -0.04 1.67 1.48 2dxfA1 ARG 84 HG3 -0.22 -0.01 -0.06 -0.04 1.67 1.34 2dxfA1 ARG 84 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 2dxfA1 ARG 84 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2dxfA1 TYR 85 H -0.36 0.78 0.35 -0.55 8.29 8.51 2dxfA1 TYR 85 HA -0.03 -0.01 0.39 -0.75 4.56 4.16 2dxfA1 TYR 85 HB2 -0.03 0.16 -0.19 -0.04 3.06 2.97 2dxfA1 TYR 85 HB3 -0.02 -0.13 0.20 -0.04 2.98 2.98 2dxfA1 TYR 85 HD2 -0.02 -0.03 -0.02 -0.04 7.15 7.04 2dxfA1 TYR 85 HE2 -0.01 0.01 0.02 -0.04 6.85 6.82 2dxfA1 ALA 86 H -0.02 0.39 -0.23 -0.55 8.40 7.99 2dxfA1 ALA 86 HA -0.00 0.12 0.10 -0.75 4.34 3.80 2dxfA1 ALA 86 HB3 -0.05 -0.01 -0.19 -0.04 1.41 1.11 2dxfA1 VAL 87 H 0.02 0.06 -0.35 -0.55 8.24 7.42 2dxfA1 VAL 87 HA -0.01 0.07 0.25 -0.75 4.13 3.68 2dxfA1 VAL 87 HB 0.04 -0.06 -0.01 -0.04 2.12 2.05 2dxfA1 VAL 87 HG13 0.01 -0.02 -0.41 -0.04 0.97 0.52 2dxfA1 VAL 87 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 2dxfA1 GLU 88 H 0.05 0.10 -0.11 -0.55 8.60 8.09 2dxfA1 GLU 88 HA 0.01 0.09 0.39 -0.75 4.29 4.02 2dxfA1 GLU 88 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 2dxfA1 GLU 88 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 2dxfA1 GLU 88 HG2 0.06 0.04 0.12 -0.04 2.34 2.52 2dxfA1 GLU 88 HG3 -0.00 0.09 -0.12 -0.04 2.34 2.26 2dxfA1 VAL 89 H 0.04 0.48 -0.24 -0.55 8.24 7.98 2dxfA1 VAL 89 HA 0.02 0.04 0.37 -0.75 4.13 3.80 2dxfA1 VAL 89 HB 0.03 0.02 0.00 -0.04 2.12 2.14 2dxfA1 VAL 89 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.78 2dxfA1 VAL 89 HG23 0.05 0.04 -0.03 -0.04 0.95 0.98 2dxfA1 VAL 90 H 0.01 0.70 -0.09 -0.55 8.24 8.31 2dxfA1 VAL 90 HA 0.12 0.03 0.39 -0.75 4.13 3.92 2dxfA1 VAL 90 HB -0.05 0.10 0.08 -0.04 2.12 2.21 2dxfA1 VAL 90 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.73 2dxfA1 VAL 90 HG23 -0.14 0.00 -0.04 -0.04 0.95 0.72 2dxfA1 ARG 91 H 0.01 0.46 -0.25 -0.55 8.46 8.12 2dxfA1 ARG 91 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2dxfA1 ARG 91 HB2 0.00 0.09 0.14 -0.04 1.90 2.09 2dxfA1 ARG 91 HB3 0.00 -0.06 0.00 -0.04 1.80 1.71 2dxfA1 ARG 91 HG2 -0.01 0.17 0.06 -0.04 1.67 1.85 2dxfA1 ARG 91 HG3 0.00 -0.11 -0.03 -0.04 1.67 1.49 2dxfA1 ARG 91 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.00 2dxfA1 ARG 91 HD3 -0.03 0.39 -0.33 -0.04 3.22 3.21 2dxfA1 LYS 92 H 0.02 0.47 -0.27 -0.55 8.42 8.09 2dxfA1 LYS 92 HA 0.00 -0.02 0.41 -0.75 4.32 3.96 2dxfA1 LYS 92 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 2dxfA1 LYS 92 HB3 0.01 0.17 0.15 -0.04 1.79 2.08 2dxfA1 LYS 92 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.29 2dxfA1 LYS 92 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 2dxfA1 LYS 92 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dxfA1 LYS 92 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 2dxfA1 LYS 92 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2dxfA1 LYS 92 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 2dxfA1 MET 93 H 0.05 0.47 -0.13 -0.55 8.47 8.30 2dxfA1 MET 93 HA -0.01 0.05 0.42 -0.75 4.52 4.24 2dxfA1 MET 93 HB2 0.16 0.06 0.13 -0.04 2.15 2.46 2dxfA1 MET 93 HB3 0.03 -0.07 0.01 -0.04 2.03 1.96 2dxfA1 MET 93 HG2 0.02 -0.01 -0.00 -0.04 2.63 2.60 2dxfA1 MET 93 HG3 0.06 0.20 0.03 -0.04 2.56 2.80 2dxfA1 MET 93 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.89 2dxfA1 ALA 94 H 0.05 0.46 -0.34 -0.55 8.40 8.02 2dxfA1 ALA 94 HA 0.03 -0.12 0.46 -0.75 4.34 3.95 2dxfA1 ALA 94 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 2dxfA1 GLY 95 H 0.00 0.40 -0.11 -0.55 8.43 8.17 2dxfA1 GLY 95 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 2dxfA1 GLY 95 HA3 -0.02 0.02 0.64 -0.51 4.01 4.14 2dxfA1 ALA 96 H -0.01 0.03 0.08 -0.55 8.40 7.95 2dxfA1 ALA 96 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 2dxfA1 ALA 96 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.22 2dxfA1 THR 97 H 0.00 0.05 0.11 -0.55 8.28 7.90 2dxfA1 THR 97 HA 0.01 0.13 0.32 -0.75 4.39 4.10 2dxfA1 THR 97 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 2dxfA1 THR 97 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 2dxfA1 ASP 98 H -0.02 0.02 -0.20 -0.55 8.40 7.64 2dxfA1 ASP 98 HA -0.04 0.20 0.62 -0.75 4.63 4.65 2dxfA1 ASP 98 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.65 2dxfA1 ASP 98 HB3 -0.03 -0.06 0.08 -0.04 2.70 2.65 2dxfA1 PRO 99 HA -0.01 0.05 0.19 -0.51 4.44 4.16 2dxfA1 PRO 99 HB2 -0.00 0.01 -0.43 -0.04 2.28 1.81 2dxfA1 PRO 99 HB3 0.01 0.17 -0.11 -0.04 2.02 2.05 2dxfA1 PRO 99 HG2 0.00 0.17 0.14 -0.04 2.03 2.30 2dxfA1 PRO 99 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2dxfA1 PRO 99 HD2 -0.03 0.06 0.09 -0.04 3.68 3.76 2dxfA1 PRO 99 HD3 -0.02 0.33 0.25 -0.04 3.65 4.17 2dxfA1 LYS 100 H -0.02 0.05 -0.37 -0.55 8.42 7.52 2dxfA1 LYS 100 HA -0.01 0.19 0.39 -0.75 4.32 4.13 2dxfA1 LYS 100 HB2 -0.01 0.01 0.07 -0.04 1.87 1.89 2dxfA1 LYS 100 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2dxfA1 LYS 100 HG2 -0.02 -0.10 -0.09 -0.04 1.46 1.21 2dxfA1 LYS 100 HG3 -0.02 0.05 -0.36 -0.04 1.46 1.09 2dxfA1 LYS 100 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2dxfA1 LYS 100 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 2dxfA1 LYS 100 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2dxfA1 LYS 100 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dxfA1 ASP 101 H -0.02 0.39 -0.37 -0.55 8.40 7.85 2dxfA1 ASP 101 HA -0.01 0.15 0.67 -0.75 4.63 4.69 2dxfA1 ASP 101 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.66 2dxfA1 ASP 101 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.67 2dxfA1 ALA 102 H -0.02 0.30 -0.36 -0.55 8.40 7.78 2dxfA1 ALA 102 HA -0.02 -0.20 0.52 -0.75 4.34 3.88 2dxfA1 ALA 102 HB3 -0.02 0.09 -0.11 -0.04 1.41 1.33 2dxfA1 ALA 103 H -0.03 -0.03 0.19 -0.55 8.40 7.99 2dxfA1 ALA 103 HA -0.03 0.18 0.47 -0.75 4.34 4.22 2dxfA1 ALA 103 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 2dxfA1 PRO 104 HA -0.06 0.08 0.31 -0.51 4.44 4.27 2dxfA1 PRO 104 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 2dxfA1 PRO 104 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 2dxfA1 PRO 104 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 2dxfA1 PRO 104 HG3 -0.02 0.15 0.08 -0.04 2.03 2.19 2dxfA1 PRO 104 HD2 -0.02 0.03 0.21 -0.04 3.68 3.85 2dxfA1 PRO 104 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 2dxfA1 GLY 105 H -0.10 0.17 0.07 -0.55 8.43 8.02 2dxfA1 GLY 105 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 2dxfA1 GLY 105 HA3 -0.06 0.17 0.79 -0.51 4.01 4.40 2dxfA1 THR 106 H -0.09 0.48 -0.22 -0.55 8.28 7.90 2dxfA1 THR 106 HA -0.09 0.21 0.64 -0.75 4.39 4.40 2dxfA1 THR 106 HB -0.05 0.14 -0.33 -0.04 4.32 4.03 2dxfA1 THR 106 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 2dxfA1 ILE 107 H -0.11 0.75 0.31 -0.55 8.25 8.64 2dxfA1 ILE 107 HA -0.46 0.03 0.40 -0.75 4.18 3.40 2dxfA1 ILE 107 HB -0.04 0.05 0.18 -0.04 1.89 2.05 2dxfA1 ILE 107 HG12 -0.22 -0.03 0.01 -0.04 1.49 1.20 2dxfA1 ILE 107 HG13 -0.17 0.13 0.03 -0.04 1.21 1.16 2dxfA1 ILE 107 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.77 2dxfA1 ILE 107 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 2dxfA1 ARG 108 H -0.05 0.68 0.11 -0.55 8.46 8.65 2dxfA1 ARG 108 HA 0.02 -0.05 0.45 -0.75 4.34 4.01 2dxfA1 ARG 108 HB2 -0.01 0.08 0.06 -0.04 1.90 1.98 2dxfA1 ARG 108 HB3 0.00 -0.07 -0.03 -0.04 1.80 1.66 2dxfA1 ARG 108 HG2 0.05 0.02 0.06 -0.04 1.67 1.75 2dxfA1 ARG 108 HG3 0.03 -0.12 0.07 -0.04 1.67 1.61 2dxfA1 ARG 108 HD2 0.02 0.10 -0.42 -0.04 3.22 2.88 2dxfA1 ARG 108 HD3 0.02 0.14 -0.13 -0.04 3.22 3.21 2dxfA1 GLY 109 H -0.08 0.03 -0.46 -0.55 8.43 7.37 2dxfA1 GLY 109 HA2 -0.04 0.25 0.21 -0.51 4.01 3.92 2dxfA1 GLY 109 HA3 -0.07 0.16 -0.11 -0.51 4.01 3.48 2dxfA1 ASP 110 H -0.24 0.48 -0.23 -0.55 8.40 7.86 2dxfA1 ASP 110 HA -0.07 0.13 0.69 -0.75 4.63 4.62 2dxfA1 ASP 110 HB2 -0.77 0.07 0.03 -0.04 2.71 1.99 2dxfA1 ASP 110 HB3 -0.22 -0.05 -0.00 -0.04 2.70 2.39 2dxfA1 PHE 111 H -0.12 0.41 -0.09 -0.55 8.34 7.99 2dxfA1 PHE 111 HA -0.01 0.19 0.93 -0.75 4.62 4.98 2dxfA1 PHE 111 HB2 -0.01 0.09 0.01 -0.04 3.15 3.19 2dxfA1 PHE 111 HB3 -0.01 -0.11 -0.00 -0.04 3.06 2.90 2dxfA1 PHE 111 HD2 -0.02 0.08 -0.26 -0.04 7.28 7.03 2dxfA1 PHE 111 HE2 -0.05 -0.03 -0.14 -0.04 7.38 7.13 2dxfA1 PHE 111 HZ -0.05 -0.02 -0.10 -0.04 7.32 7.11 2dxfA1 GLY 112 H 0.07 0.52 0.04 -0.55 8.43 8.51 2dxfA1 GLY 112 HA2 0.06 0.05 0.83 -0.51 4.01 4.44 2dxfA1 GLY 112 HA3 0.05 -0.03 0.29 -0.51 4.01 3.81 2dxfA1 LEU 113 H 0.01 0.13 0.06 -0.55 8.37 8.03 2dxfA1 LEU 113 HA -0.01 0.01 0.33 -0.75 4.35 3.93 2dxfA1 LEU 113 HB2 0.01 0.31 -0.09 -0.04 1.64 1.82 2dxfA1 LEU 113 HB3 0.01 -0.12 -0.06 -0.04 1.64 1.43 2dxfA1 LEU 113 HG -0.01 -0.06 -0.28 -0.04 1.64 1.24 2dxfA1 LEU 113 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2dxfA1 LEU 113 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2dxfA1 GLU 114 H -0.01 0.12 0.13 -0.55 8.60 8.30 2dxfA1 GLU 114 HA -0.03 0.06 0.50 -0.75 4.29 4.08 2dxfA1 GLU 114 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2dxfA1 GLU 114 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 2dxfA1 GLU 114 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 2dxfA1 GLU 114 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2dxfA1 VAL 115 H -0.05 0.20 0.29 -0.55 8.24 8.13 2dxfA1 VAL 115 HA -0.12 0.07 1.03 -0.75 4.13 4.36 2dxfA1 VAL 115 HB -0.12 0.12 0.21 -0.04 2.12 2.29 2dxfA1 VAL 115 HG13 -0.08 0.05 -0.11 -0.04 0.97 0.79 2dxfA1 VAL 115 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2dxfA1 SER 116 H -0.16 0.33 0.23 -0.55 8.46 8.32 2dxfA1 SER 116 HA -0.05 0.21 0.78 -0.75 4.49 4.68 2dxfA1 SER 116 HB2 -0.04 -0.02 0.23 -0.04 3.95 4.08 2dxfA1 SER 116 HB3 -0.08 0.08 0.07 -0.04 3.93 3.96 2dxfA1 ASP 117 H -0.04 0.16 0.16 -0.55 8.40 8.13 2dxfA1 ASP 117 HA -0.02 0.18 0.61 -0.75 4.63 4.64 2dxfA1 ASP 117 HB2 0.01 -0.00 0.15 -0.04 2.71 2.83 2dxfA1 ASP 117 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 2dxfA1 ALA 118 H -0.12 -0.04 -0.28 -0.55 8.40 7.41 2dxfA1 ALA 118 HA -0.09 0.19 0.69 -0.75 4.34 4.38 2dxfA1 ALA 118 HB3 -0.15 0.02 -0.19 -0.04 1.41 1.04 2dxfA1 ILE 119 H -0.21 0.17 -0.00 -0.55 8.25 7.65 2dxfA1 ILE 119 HA -0.16 0.13 0.60 -0.75 4.18 3.99 2dxfA1 ILE 119 HB -0.19 -0.03 0.14 -0.04 1.89 1.77 2dxfA1 ILE 119 HG12 -0.13 0.06 -0.07 -0.04 1.49 1.31 2dxfA1 ILE 119 HG13 -0.21 -0.06 -0.04 -0.04 1.21 0.86 2dxfA1 ILE 119 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.70 2dxfA1 ILE 119 HD13 -0.17 -0.00 -0.05 -0.04 0.88 0.62 2dxfA1 CYS 120 H -0.27 0.21 0.20 -0.55 8.50 8.09 2dxfA1 CYS 120 HA -0.56 -0.06 0.38 -0.75 4.58 3.58 2dxfA1 CYS 120 HB2 -0.14 0.35 0.29 -0.04 2.97 3.43 2dxfA1 CYS 120 HB3 -0.11 -0.10 0.06 -0.04 2.97 2.78 2dxfA1 ASN 121 H 0.22 0.05 0.14 -0.55 8.53 8.39 2dxfA1 ASN 121 HA 0.05 0.21 0.89 -0.75 4.76 5.16 2dxfA1 ASN 121 HB2 0.05 0.03 0.24 -0.04 2.88 3.16 2dxfA1 ASN 121 HB3 0.02 0.12 -0.08 -0.04 2.79 2.81 2dxfA1 ASN 121 HD21 0.08 -0.15 0.07 -0.04 7.03 6.98 2dxfA1 ASN 121 HD22 0.02 0.44 0.18 -0.04 7.74 8.34 2dxfA1 VAL 122 H 0.16 0.03 -0.06 -0.55 8.24 7.82 2dxfA1 VAL 122 HA 0.12 -0.13 0.37 -0.75 4.13 3.73 2dxfA1 VAL 122 HB 0.12 0.20 -0.06 -0.04 2.12 2.34 2dxfA1 VAL 122 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.95 2dxfA1 VAL 122 HG23 0.13 -0.00 -0.38 -0.04 0.95 0.66 2dxfA1 ILE 123 H 0.12 0.78 0.34 -0.55 8.25 8.94 2dxfA1 ILE 123 HA 0.11 0.11 1.07 -0.75 4.18 4.71 2dxfA1 ILE 123 HB 0.14 0.03 0.12 -0.04 1.89 2.13 2dxfA1 ILE 123 HG12 0.11 0.01 -0.00 -0.04 1.49 1.56 2dxfA1 ILE 123 HG13 0.10 0.01 -0.39 -0.04 1.21 0.89 2dxfA1 ILE 123 HG23 0.14 -0.03 -0.18 -0.04 0.93 0.81 2dxfA1 ILE 123 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.92 2dxfA1 HIS 124 H 0.16 0.44 0.40 -0.55 8.41 8.87 2dxfA1 HIS 124 HA 0.14 0.21 0.86 -0.75 4.63 5.09 2dxfA1 HIS 124 HB2 0.19 0.03 0.01 -0.04 3.26 3.46 2dxfA1 HIS 124 HB3 0.05 -0.11 0.15 -0.04 3.20 3.24 2dxfA1 HIS 124 HD2 0.07 -0.05 -0.38 -0.04 6.97 6.57 2dxfA1 HIS 124 HE1 0.13 -0.03 -0.09 -0.04 7.75 7.72 2dxfA1 ALA 125 H -0.59 0.29 0.12 -0.55 8.40 7.68 2dxfA1 ALA 125 HA -0.19 0.25 0.87 -0.75 4.34 4.51 2dxfA1 ALA 125 HB3 -0.07 0.02 -0.11 -0.04 1.41 1.21 2dxfA1 SER 126 H -0.07 0.35 0.22 -0.55 8.46 8.41 2dxfA1 SER 126 HA 0.09 0.02 0.41 -0.75 4.49 4.26 2dxfA1 SER 126 HB2 0.01 0.00 0.16 -0.04 3.95 4.08 2dxfA1 SER 126 HB3 0.06 -0.08 0.09 -0.04 3.93 3.97 2dxfA1 ASP 127 H 0.06 0.07 0.21 -0.55 8.40 8.20 2dxfA1 ASP 127 HA 0.01 0.28 0.71 -0.75 4.63 4.87 2dxfA1 ASP 127 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 2dxfA1 ASP 127 HB3 0.06 0.09 0.12 -0.04 2.70 2.93 2dxfA1 SER 128 H 0.03 0.10 -0.03 -0.55 8.46 8.02 2dxfA1 SER 128 HA 0.02 0.21 0.48 -0.75 4.49 4.45 2dxfA1 SER 128 HB2 0.02 -0.04 0.17 -0.04 3.95 4.07 2dxfA1 SER 128 HB3 0.02 0.29 -0.13 -0.04 3.93 4.06 2dxfA1 LYS 129 H 0.02 0.26 0.17 -0.55 8.42 8.31 2dxfA1 LYS 129 HA 0.02 0.14 0.49 -0.75 4.32 4.21 2dxfA1 LYS 129 HB2 0.02 -0.00 0.16 -0.04 1.87 2.00 2dxfA1 LYS 129 HB3 0.01 0.09 0.08 -0.04 1.79 1.94 2dxfA1 LYS 129 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 2dxfA1 LYS 129 HG3 0.04 -0.05 0.12 -0.04 1.46 1.52 2dxfA1 LYS 129 HD2 0.06 0.03 0.04 -0.04 1.69 1.78 2dxfA1 LYS 129 HD3 0.03 0.02 0.06 -0.04 1.68 1.74 2dxfA1 LYS 129 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2dxfA1 LYS 129 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 2dxfA1 GLU 130 H 0.02 0.09 -0.08 -0.55 8.60 8.08 2dxfA1 GLU 130 HA 0.01 0.14 0.40 -0.75 4.29 4.10 2dxfA1 GLU 130 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2dxfA1 GLU 130 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2dxfA1 GLU 130 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 2dxfA1 GLU 130 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 2dxfA1 SER 131 H 0.03 0.02 -0.21 -0.55 8.46 7.75 2dxfA1 SER 131 HA 0.04 0.13 0.43 -0.75 4.49 4.32 2dxfA1 SER 131 HB2 0.05 -0.15 0.17 -0.04 3.95 3.99 2dxfA1 SER 131 HB3 0.07 0.06 0.08 -0.04 3.93 4.11 2dxfA1 ALA 132 H 0.04 0.59 -0.12 -0.55 8.40 8.37 2dxfA1 ALA 132 HA 0.09 -0.07 0.48 -0.75 4.34 4.08 2dxfA1 ALA 132 HB3 0.02 0.03 0.21 -0.04 1.41 1.63 2dxfA1 GLU 133 H 0.03 0.56 -0.11 -0.55 8.60 8.54 2dxfA1 GLU 133 HA 0.02 0.01 0.37 -0.75 4.29 3.95 2dxfA1 GLU 133 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 2dxfA1 GLU 133 HB3 0.02 0.13 0.19 -0.04 1.99 2.28 2dxfA1 GLU 133 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 2dxfA1 GLU 133 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2dxfA1 ARG 134 H 0.04 0.41 -0.15 -0.55 8.46 8.21 2dxfA1 ARG 134 HA 0.02 0.04 0.40 -0.75 4.34 4.06 2dxfA1 ARG 134 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 2dxfA1 ARG 134 HB3 0.04 0.04 0.19 -0.04 1.80 2.02 2dxfA1 ARG 134 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 2dxfA1 ARG 134 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2dxfA1 ARG 134 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dxfA1 ARG 134 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 2dxfA1 GLU 135 H 0.10 0.70 0.03 -0.55 8.60 8.88 2dxfA1 GLU 135 HA 0.18 0.04 0.41 -0.75 4.29 4.17 2dxfA1 GLU 135 HB2 0.21 -0.00 0.16 -0.04 2.09 2.42 2dxfA1 GLU 135 HB3 0.37 -0.05 -0.02 -0.04 1.99 2.25 2dxfA1 GLU 135 HG2 0.28 0.03 0.04 -0.04 2.34 2.65 2dxfA1 GLU 135 HG3 0.12 0.04 0.10 -0.04 2.34 2.56 2dxfA1 ILE 136 H 0.13 0.74 -0.12 -0.55 8.25 8.45 2dxfA1 ILE 136 HA 0.29 -0.04 0.32 -0.75 4.18 4.00 2dxfA1 ILE 136 HB 0.06 0.13 0.08 -0.04 1.89 2.11 2dxfA1 ILE 136 HG12 0.01 -0.07 -0.14 -0.04 1.49 1.26 2dxfA1 ILE 136 HG13 0.07 0.12 0.01 -0.04 1.21 1.37 2dxfA1 ILE 136 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 2dxfA1 ILE 136 HD13 -0.03 -0.04 -0.31 -0.04 0.88 0.46 2dxfA1 SER 137 H 0.08 0.45 -0.23 -0.55 8.46 8.21 2dxfA1 SER 137 HA 0.07 0.11 0.39 -0.75 4.49 4.30 2dxfA1 SER 137 HB2 0.02 0.13 0.13 -0.04 3.95 4.18 2dxfA1 SER 137 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2dxfA1 LEU 138 H 0.03 0.28 -0.40 -0.55 8.37 7.73 2dxfA1 LEU 138 HA -0.16 0.01 0.43 -0.75 4.35 3.89 2dxfA1 LEU 138 HB2 -0.22 0.19 0.18 -0.04 1.64 1.74 2dxfA1 LEU 138 HB3 -0.75 -0.09 -0.06 -0.04 1.64 0.71 2dxfA1 LEU 138 HG -0.06 0.14 -0.04 -0.04 1.64 1.64 2dxfA1 LEU 138 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.67 2dxfA1 LEU 138 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 2dxfA1 PHE 139 H 0.17 0.34 -0.13 -0.55 8.34 8.16 2dxfA1 PHE 139 HA -0.14 0.16 0.88 -0.75 4.62 4.77 2dxfA1 PHE 139 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 2dxfA1 PHE 139 HB3 -0.42 -0.06 -0.01 -0.04 3.06 2.53 2dxfA1 PHE 139 HD2 -0.07 0.13 -0.05 -0.04 7.28 7.25 2dxfA1 PHE 139 HE2 -0.21 -0.06 -0.09 -0.04 7.38 6.98 2dxfA1 PHE 139 HZ -0.50 -0.03 -0.10 -0.04 7.32 6.65 2dxfA1 PHE 140 H 0.27 0.63 0.01 -0.55 8.34 8.70 2dxfA1 PHE 140 HA 0.04 0.16 1.06 -0.75 4.62 5.12 2dxfA1 PHE 140 HB2 0.02 0.05 -0.08 -0.04 3.15 3.10 2dxfA1 PHE 140 HB3 -0.02 0.05 -0.13 -0.04 3.06 2.92 2dxfA1 PHE 140 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 2dxfA1 PHE 140 HE2 -0.00 -0.06 -0.25 -0.04 7.38 7.03 2dxfA1 PHE 140 HZ -0.02 0.15 -0.50 -0.04 7.32 6.91 2dxfA1 LYS 141 H 0.12 0.11 0.13 -0.55 8.42 8.23 2dxfA1 LYS 141 HA 0.04 0.25 0.72 -0.75 4.32 4.57 2dxfA1 LYS 141 HB2 0.03 -0.06 0.06 -0.04 1.87 1.87 2dxfA1 LYS 141 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 2dxfA1 LYS 141 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 2dxfA1 LYS 141 HG3 0.01 0.03 -0.11 -0.04 1.46 1.34 2dxfA1 LYS 141 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2dxfA1 LYS 141 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2dxfA1 LYS 141 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2dxfA1 LYS 141 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2dxfA1 PRO 142 HA -0.04 0.10 0.38 -0.51 4.44 4.37 2dxfA1 PRO 142 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2dxfA1 PRO 142 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2dxfA1 PRO 142 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2dxfA1 PRO 142 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 2dxfA1 PRO 142 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2dxfA1 PRO 142 HD3 0.01 0.21 0.23 -0.04 3.65 4.07 2dxfA1 GLU 143 H -0.01 0.06 -0.30 -0.55 8.60 7.81 2dxfA1 GLU 143 HA -0.04 0.14 0.41 -0.75 4.29 4.05 2dxfA1 GLU 143 HB2 0.02 0.00 -0.04 -0.04 2.09 2.03 2dxfA1 GLU 143 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 2dxfA1 GLU 143 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2dxfA1 GLU 143 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 2dxfA1 GLU 144 H -0.06 0.48 -0.46 -0.55 8.60 8.01 2dxfA1 GLU 144 HA -0.12 0.17 0.80 -0.75 4.29 4.38 2dxfA1 GLU 144 HB2 0.23 0.05 0.08 -0.04 2.09 2.41 2dxfA1 GLU 144 HB3 0.28 -0.03 0.16 -0.04 1.99 2.35 2dxfA1 GLU 144 HG2 0.10 0.05 -0.03 -0.04 2.34 2.42 2dxfA1 GLU 144 HG3 0.06 -0.12 -0.14 -0.04 2.34 2.09 2dxfA1 LEU 145 H -0.42 0.41 -0.17 -0.55 8.37 7.64 2dxfA1 LEU 145 HA -0.41 0.32 0.96 -0.75 4.35 4.47 2dxfA1 LEU 145 HB2 -0.19 0.04 0.06 -0.04 1.64 1.51 2dxfA1 LEU 145 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.32 2dxfA1 LEU 145 HG -0.13 0.03 -0.29 -0.04 1.64 1.21 2dxfA1 LEU 145 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.59 2dxfA1 LEU 145 HD23 -0.51 0.03 -0.20 -0.04 0.89 0.17 2dxfA1 PHE 146 H -0.02 0.58 0.32 -0.55 8.34 8.68 2dxfA1 PHE 146 HA 0.06 0.21 1.08 -0.75 4.62 5.22 2dxfA1 PHE 146 HB2 0.18 -0.01 -0.04 -0.04 3.15 3.24 2dxfA1 PHE 146 HB3 0.11 -0.03 -0.02 -0.04 3.06 3.08 2dxfA1 PHE 146 HD2 0.04 0.02 -0.09 -0.04 7.28 7.20 2dxfA1 PHE 146 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 2dxfA1 PHE 146 HZ 0.03 -0.02 0.00 -0.04 7.32 7.29 2dxfA1 GLU 147 H 0.26 0.24 0.13 -0.55 8.60 8.69 2dxfA1 GLU 147 HA 0.06 0.13 0.84 -0.75 4.29 4.56 2dxfA1 GLU 147 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 2dxfA1 GLU 147 HB3 0.09 -0.00 0.16 -0.04 1.99 2.20 2dxfA1 GLU 147 HG2 0.04 0.01 -0.20 -0.04 2.34 2.14 2dxfA1 GLU 147 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 2dxfA1 TYR 148 H -0.17 0.32 0.14 -0.55 8.29 8.03 2dxfA1 TYR 148 HA 0.04 0.13 0.59 -0.75 4.56 4.56 2dxfA1 TYR 148 HB2 0.02 0.05 0.07 -0.04 3.06 3.16 2dxfA1 TYR 148 HB3 0.04 0.04 -0.26 -0.04 2.98 2.75 2dxfA1 TYR 148 HD2 0.07 0.07 -0.37 -0.04 7.15 6.87 2dxfA1 TYR 148 HE2 0.06 0.04 -0.07 -0.04 6.85 6.83 2dxfA1 PRO 149 HA -0.04 0.07 0.80 -0.51 4.44 4.76 2dxfA1 PRO 149 HB2 0.13 0.10 -0.01 -0.04 2.28 2.46 2dxfA1 PRO 149 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 2dxfA1 PRO 149 HG2 0.15 0.03 0.10 -0.04 2.03 2.26 2dxfA1 PRO 149 HG3 0.10 0.04 0.06 -0.04 2.03 2.19 2dxfA1 PRO 149 HD2 0.21 0.11 0.21 -0.04 3.68 4.17 2dxfA1 PRO 149 HD3 0.12 0.12 0.13 -0.04 3.65 3.98 2dxfA1 ARG 150 H -0.02 0.09 0.21 -0.55 8.46 8.19 2dxfA1 ARG 150 HA 0.14 0.17 0.69 -0.75 4.34 4.58 2dxfA1 ARG 150 HB2 -0.03 0.01 0.13 -0.04 1.90 1.96 2dxfA1 ARG 150 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 2dxfA1 ARG 150 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 2dxfA1 ARG 150 HG3 -0.02 0.07 -0.00 -0.04 1.67 1.67 2dxfA1 ARG 150 HD2 0.13 -0.05 0.11 -0.04 3.22 3.38 2dxfA1 ARG 150 HD3 0.14 0.02 0.04 -0.04 3.22 3.38 2dxfA1 ALA 151 H 0.10 0.18 0.13 -0.55 8.40 8.26 2dxfA1 ALA 151 HA 0.19 0.10 0.32 -0.75 4.34 4.19 2dxfA1 ALA 151 HB3 0.11 0.02 0.10 -0.04 1.41 1.61 2dxfA1 ALA 152 H 0.04 0.12 -0.13 -0.55 8.40 7.88 2dxfA1 ALA 152 HA -0.33 0.18 0.65 -0.75 4.34 4.09 2dxfA1 ALA 152 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 2dxfA1 ASP 153 H 0.07 0.43 -0.36 -0.55 8.40 7.98 2dxfA1 ASP 153 HA 0.13 0.05 0.32 -0.75 4.63 4.39 2dxfA1 ASP 153 HB2 0.12 0.11 0.13 -0.04 2.71 3.03 2dxfA1 ASP 153 HB3 0.08 0.02 -0.00 -0.04 2.70 2.76 2dxfA1 TRP 154 H 0.25 0.21 -0.19 -0.55 7.97 7.68 2dxfA1 TRP 154 HA 0.05 0.03 0.34 -0.75 4.62 4.29 2dxfA1 TRP 154 HB2 0.02 0.02 0.03 -0.04 3.23 3.27 2dxfA1 TRP 154 HB3 0.04 -0.01 0.08 -0.04 3.23 3.31 2dxfA1 TRP 154 HD1 0.06 0.09 0.10 -0.04 7.22 7.43 2dxfA1 TRP 154 HE1 0.05 0.03 0.04 -0.04 10.20 10.29 2dxfA1 TRP 154 HE3 -0.02 0.02 -0.35 -0.04 7.59 7.20 2dxfA1 TRP 154 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 2dxfA1 TRP 154 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.06 2dxfA1 TRP 154 HH2 0.13 -0.01 -0.01 -0.04 7.19 7.25 2dxfA1 PHE 155 H -1.03 0.30 -0.36 -0.55 8.34 6.70 2dxfA1 PHE 155 HA -0.77 0.03 0.39 -0.75 4.62 3.52 2dxfA1 PHE 155 HB2 -1.64 -0.08 0.13 -0.04 3.15 1.51 2dxfA1 PHE 155 HB3 -1.25 0.13 0.11 -0.04 3.06 2.01 2dxfA1 PHE 155 HD2 -1.19 -0.00 -0.13 -0.04 7.28 5.92 2dxfA1 PHE 155 HE2 -0.22 -0.02 -0.01 -0.04 7.38 7.09 2dxfA1 PHE 155 HZ -0.15 -0.02 0.00 -0.04 7.32 7.11 2dxfA1 TYR 156 H -0.01 0.34 -0.18 -0.55 8.29 7.89 2dxfA1 TYR 156 HA -0.08 0.14 0.67 -0.75 4.56 4.54 2dxfA1 TYR 156 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 2dxfA1 TYR 156 HB3 -0.00 -0.06 0.12 -0.04 2.98 3.00 2dxfA1 TYR 156 HD2 0.01 0.05 0.02 -0.04 7.15 7.19 2dxfA1 TYR 156 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.65 2dxfA1 LYS 157 H 0.03 0.28 -0.31 -0.55 8.42 7.88 2dxfA1 LYS 157 HA 0.05 -0.03 0.49 -0.75 4.32 4.08 2dxfA1 LYS 157 HB2 0.10 0.11 0.08 -0.04 1.87 2.12 2dxfA1 LYS 157 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2dxfA1 LYS 157 HG2 0.12 0.14 0.05 -0.04 1.46 1.73 2dxfA1 LYS 157 HG3 0.13 -0.08 -0.01 -0.04 1.46 1.46 2dxfA1 LYS 157 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2dxfA1 LYS 157 HD3 0.07 0.00 -0.09 -0.04 1.68 1.62 2dxfA1 LYS 157 HE2 0.08 0.04 -0.15 -0.04 2.99 2.92 2dxfA1 LYS 157 HE3 0.08 -0.04 -0.10 -0.04 2.99 2.89 2dxfA1 LYS 158 H 0.02 0.06 0.08 -0.55 8.42 8.02 2dxfA1 LYS 158 HA -0.01 0.31 0.77 -0.75 4.32 4.62 2dxfA1 LYS 158 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 2dxfA1 LYS 158 HB3 -0.01 0.09 -0.05 -0.04 1.79 1.78 2dxfA1 LYS 158 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 2dxfA1 LYS 158 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2dxfA1 LYS 158 HD2 0.01 -0.04 0.09 -0.04 1.69 1.72 2dxfA1 LYS 158 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 2dxfA1 LYS 158 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2dxfA1 LYS 158 HE3 0.01 0.01 0.05 -0.04 2.99 3.02