============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 8 0.900 -28.187 -8.406 0.256 -99.200 -91.000 PHE 23 1.000 -2.304 4.782 -16.804 -99.200 -91.000 TYR 29 0.840 -5.635 3.958 -5.705 -99.200 -91.000 PHE 30 1.000 -9.741 6.098 0.653 -99.200 -91.000 TYR 48 0.840 8.186 13.696 -7.894 -99.200 -91.000 PHE 56 1.000 5.339 7.151 0.110 -99.200 -91.000 PHE 60 1.000 -1.078 -2.938 1.501 -99.200 -91.000 HIS 71 0.900 1.178 2.612 8.950 -99.200 -91.000 TRP 91 1.040 -3.105 0.795 16.524 -99.200 -91.000 TRP6 91 1.020 -2.119 1.135 14.407 -99.200 -91.000 HIS 100 0.900 17.654 0.435 -1.967 -99.200 -91.000 PHE 103 1.000 10.574 4.206 -0.211 -99.200 -91.000 PHE 108 1.000 9.354 11.163 -11.785 -99.200 -91.000 PHE 109 1.000 7.401 6.280 -4.502 -99.200 -91.000 PHE 120 1.000 2.028 -9.298 1.699 -99.200 -91.000 TYR 123 0.840 11.113 -7.715 -5.120 -99.200 -91.000 HIS 128 0.900 14.084 -8.344 0.103 -99.200 -91.000 PHE 130 1.000 9.581 -2.794 3.859 -99.200 -91.000 PHE 132 1.000 3.004 -7.738 6.420 -99.200 -91.000 HIS 134 0.900 2.370 -13.575 5.712 -99.200 -91.000 PHE 139 1.000 -2.272 -13.906 4.109 -99.200 -91.000 TYR 155 0.840 -0.068 1.283 -14.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x50A12 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.61 1x50A12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1x50A12 SER 2 H -0.00 0.11 -0.01 -0.55 8.46 8.01 1x50A12 SER 2 HA 0.00 0.22 0.91 -0.75 4.49 4.86 1x50A12 SER 2 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.83 1x50A12 SER 2 HB3 -0.00 -0.04 0.20 -0.04 3.93 4.05 1x50A12 SER 3 H 0.00 0.29 0.05 -0.55 8.46 8.25 1x50A12 SER 3 HA -0.00 0.15 0.83 -0.75 4.49 4.72 1x50A12 SER 3 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 1x50A12 SER 3 HB3 -0.00 -0.03 -0.16 -0.04 3.93 3.70 1x50A12 GLY 4 H 0.00 0.08 0.08 -0.55 8.43 8.05 1x50A12 GLY 4 HA2 0.00 0.21 0.82 -0.51 4.01 4.54 1x50A12 GLY 4 HA3 0.00 -0.02 0.40 -0.51 4.01 3.89 1x50A12 SER 5 H 0.01 0.12 0.17 -0.55 8.46 8.21 1x50A12 SER 5 HA 0.01 0.23 0.92 -0.75 4.49 4.90 1x50A12 SER 5 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1x50A12 SER 5 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 1x50A12 SER 6 H 0.03 0.21 0.20 -0.55 8.46 8.35 1x50A12 SER 6 HA 0.04 0.20 0.85 -0.75 4.49 4.83 1x50A12 SER 6 HB2 0.10 0.02 0.02 -0.04 3.95 4.04 1x50A12 SER 6 HB3 0.13 -0.07 0.07 -0.04 3.93 4.03 1x50A12 GLY 7 H 0.09 0.16 0.02 -0.55 8.43 8.15 1x50A12 GLY 7 HA2 0.03 0.16 0.66 -0.51 4.01 4.36 1x50A12 GLY 7 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1x50A12 HIS 8 H 0.10 0.20 0.04 -0.55 8.41 8.20 1x50A12 HIS 8 HA -0.01 0.18 1.00 -0.75 4.63 5.04 1x50A12 HIS 8 HB2 -0.01 0.10 0.04 -0.04 3.26 3.36 1x50A12 HIS 8 HB3 -0.01 -0.04 -0.04 -0.04 3.20 3.07 1x50A12 HIS 8 HD2 -0.00 -0.13 -0.00 -0.04 6.97 6.78 1x50A12 HIS 8 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1x50A12 GLN 9 H 0.02 0.12 0.15 -0.55 8.47 8.21 1x50A12 GLN 9 HA -0.11 0.11 0.67 -0.75 4.36 4.27 1x50A12 GLN 9 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1x50A12 GLN 9 HB3 -0.04 0.08 0.08 -0.04 2.02 2.09 1x50A12 GLN 9 HG2 -0.02 0.03 0.00 -0.04 2.40 2.37 1x50A12 GLN 9 HG3 -0.04 0.01 -0.08 -0.04 2.39 2.24 1x50A12 GLN 9 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 1x50A12 GLN 9 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1x50A12 GLN 10 H -0.07 0.14 0.18 -0.55 8.47 8.18 1x50A12 GLN 10 HA -0.01 0.19 0.92 -0.75 4.36 4.71 1x50A12 GLN 10 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.07 1x50A12 GLN 10 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 1x50A12 GLN 10 HG2 -0.18 0.00 -0.17 -0.04 2.40 2.02 1x50A12 GLN 10 HG3 -0.05 0.00 -0.03 -0.04 2.39 2.27 1x50A12 GLN 10 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 1x50A12 GLN 10 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.74 1x50A12 LEU 11 H -0.01 0.14 0.15 -0.55 8.37 8.11 1x50A12 LEU 11 HA -0.03 0.15 0.80 -0.75 4.35 4.53 1x50A12 LEU 11 HB2 -0.02 -0.00 0.04 -0.04 1.64 1.62 1x50A12 LEU 11 HB3 -0.03 0.05 -0.01 -0.04 1.64 1.61 1x50A12 LEU 11 HG -0.01 -0.10 -0.11 -0.04 1.64 1.38 1x50A12 LEU 11 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 1x50A12 LEU 11 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1x50A12 ASN 12 H -0.04 0.18 0.10 -0.55 8.53 8.22 1x50A12 ASN 12 HA -0.04 0.17 0.82 -0.75 4.76 4.95 1x50A12 ASN 12 HB2 -0.04 -0.00 0.08 -0.04 2.88 2.88 1x50A12 ASN 12 HB3 -0.05 -0.00 0.23 -0.04 2.79 2.93 1x50A12 ASN 12 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1x50A12 ASN 12 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.63 1x50A12 SER 13 H -0.05 0.41 0.07 -0.55 8.46 8.35 1x50A12 SER 13 HA -0.10 0.04 0.45 -0.75 4.49 4.12 1x50A12 SER 13 HB2 -0.07 -0.02 -0.25 -0.04 3.95 3.56 1x50A12 SER 13 HB3 -0.12 -0.01 0.04 -0.04 3.93 3.81 1x50A12 LEU 14 H -0.13 0.05 0.11 -0.55 8.37 7.86 1x50A12 LEU 14 HA -0.05 0.02 0.38 -0.75 4.35 3.95 1x50A12 LEU 14 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.58 1x50A12 LEU 14 HB3 -0.03 0.10 0.08 -0.04 1.64 1.74 1x50A12 LEU 14 HG -0.11 -0.08 0.10 -0.04 1.64 1.51 1x50A12 LEU 14 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 1x50A12 LEU 14 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1x50A12 PRO 15 HA -0.01 0.09 0.43 -0.51 4.44 4.43 1x50A12 PRO 15 HB2 -0.00 0.02 0.21 -0.04 2.28 2.46 1x50A12 PRO 15 HB3 -0.01 0.01 0.17 -0.04 2.02 2.16 1x50A12 PRO 15 HG2 -0.00 0.10 -0.00 -0.04 2.03 2.08 1x50A12 PRO 15 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 1x50A12 PRO 15 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1x50A12 PRO 15 HD3 -0.02 0.12 0.20 -0.04 3.65 3.91 1x50A12 THR 16 H -0.00 0.07 0.16 -0.55 8.28 7.96 1x50A12 THR 16 HA 0.00 0.15 0.66 -0.75 4.39 4.44 1x50A12 THR 16 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1x50A12 THR 16 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1x50A12 MET 17 H 0.01 0.19 0.13 -0.55 8.47 8.25 1x50A12 MET 17 HA 0.02 0.17 0.80 -0.75 4.52 4.75 1x50A12 MET 17 HB2 0.03 0.04 0.27 -0.04 2.15 2.45 1x50A12 MET 17 HB3 0.04 0.08 0.07 -0.04 2.03 2.18 1x50A12 MET 17 HG2 0.01 0.07 -0.05 -0.04 2.63 2.62 1x50A12 MET 17 HG3 0.00 -0.08 0.11 -0.04 2.56 2.55 1x50A12 MET 17 HE3 0.08 0.01 -0.04 -0.04 2.10 2.11 1x50A12 GLU 18 H 0.02 0.26 0.09 -0.55 8.60 8.42 1x50A12 GLU 18 HA 0.02 0.20 0.90 -0.75 4.29 4.66 1x50A12 GLU 18 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 1x50A12 GLU 18 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 1x50A12 GLU 18 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x50A12 GLU 18 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 1x50A12 GLY 19 H 0.02 0.08 0.17 -0.55 8.43 8.15 1x50A12 GLY 19 HA2 0.02 -0.07 0.34 -0.51 4.01 3.79 1x50A12 GLY 19 HA3 0.02 0.19 0.82 -0.51 4.01 4.52 1x50A12 PRO 20 HA 0.05 0.01 0.43 -0.51 4.44 4.42 1x50A12 PRO 20 HB2 0.04 0.11 0.05 -0.04 2.28 2.44 1x50A12 PRO 20 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 1x50A12 PRO 20 HG2 0.02 0.12 0.05 -0.04 2.03 2.18 1x50A12 PRO 20 HG3 0.01 -0.03 0.08 -0.04 2.03 2.05 1x50A12 PRO 20 HD2 0.02 0.21 0.31 -0.04 3.68 4.18 1x50A12 PRO 20 HD3 0.01 0.03 0.20 -0.04 3.65 3.86 1x50A12 PRO 21 HA 0.00 0.09 0.41 -0.51 4.44 4.42 1x50A12 PRO 21 HB2 -0.22 0.04 0.11 -0.04 2.28 2.17 1x50A12 PRO 21 HB3 0.04 -0.04 0.12 -0.04 2.02 2.11 1x50A12 PRO 21 HG2 0.42 0.06 -0.06 -0.04 2.03 2.41 1x50A12 PRO 21 HG3 0.32 -0.00 0.05 -0.04 2.03 2.36 1x50A12 PRO 21 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 1x50A12 PRO 21 HD3 0.11 0.11 0.17 -0.04 3.65 4.00 1x50A12 THR 22 H -0.29 0.15 0.15 -0.55 8.28 7.74 1x50A12 THR 22 HA 0.06 0.23 0.84 -0.75 4.39 4.77 1x50A12 THR 22 HB -0.24 0.22 0.24 -0.04 4.32 4.51 1x50A12 THR 22 HG23 -0.19 -0.04 -0.21 -0.04 1.22 0.75 1x50A12 PHE 23 H 0.12 0.27 0.10 -0.55 8.34 8.27 1x50A12 PHE 23 HA -0.03 0.25 0.82 -0.75 4.62 4.90 1x50A12 PHE 23 HB2 0.00 -0.02 -0.07 -0.04 3.15 3.01 1x50A12 PHE 23 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 1x50A12 PHE 23 HD2 0.02 -0.05 -0.37 -0.04 7.28 6.83 1x50A12 PHE 23 HE2 0.18 -0.06 -0.04 -0.04 7.38 7.42 1x50A12 PHE 23 HZ 0.16 -0.05 -0.01 -0.04 7.32 7.38 1x50A12 ASN 24 H -0.01 0.66 0.24 -0.55 8.53 8.87 1x50A12 ASN 24 HA 0.01 0.14 0.40 -0.75 4.76 4.55 1x50A12 ASN 24 HB2 0.11 -0.07 -0.07 -0.04 2.88 2.81 1x50A12 ASN 24 HB3 0.07 0.06 0.14 -0.04 2.79 3.01 1x50A12 ASN 24 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 1x50A12 ASN 24 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 1x50A12 PRO 25 HA 0.06 0.10 0.39 -0.51 4.44 4.48 1x50A12 PRO 25 HB2 -0.06 0.10 -0.10 -0.04 2.28 2.17 1x50A12 PRO 25 HB3 -0.05 -0.03 -0.06 -0.04 2.02 1.85 1x50A12 PRO 25 HG2 -0.25 -0.02 -0.17 -0.04 2.03 1.54 1x50A12 PRO 25 HG3 -0.42 -0.05 -0.26 -0.04 2.03 1.25 1x50A12 PRO 25 HD2 -0.12 0.08 -0.49 -0.04 3.68 3.11 1x50A12 PRO 25 HD3 -0.13 -0.05 -0.62 -0.04 3.65 2.81 1x50A12 PRO 26 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1x50A12 PRO 26 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 1x50A12 PRO 26 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1x50A12 PRO 26 HG2 0.08 0.02 -0.05 -0.04 2.03 2.05 1x50A12 PRO 26 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 1x50A12 PRO 26 HD2 0.15 0.02 0.18 -0.04 3.68 3.99 1x50A12 PRO 26 HD3 0.07 0.23 0.23 -0.04 3.65 4.14 1x50A12 VAL 27 H 0.01 0.20 0.14 -0.55 8.24 8.04 1x50A12 VAL 27 HA -0.04 -0.04 0.56 -0.75 4.13 3.85 1x50A12 VAL 27 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 1x50A12 VAL 27 HG13 -0.03 0.06 -0.02 -0.04 0.97 0.94 1x50A12 VAL 27 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.72 1x50A12 PRO 28 HA -0.14 0.29 0.57 -0.51 4.44 4.66 1x50A12 PRO 28 HB2 -0.69 -0.03 -0.18 -0.04 2.28 1.34 1x50A12 PRO 28 HB3 -0.17 -0.08 0.05 -0.04 2.02 1.78 1x50A12 PRO 28 HG2 -0.13 0.02 0.05 -0.04 2.03 1.93 1x50A12 PRO 28 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 1x50A12 PRO 28 HD2 0.02 0.12 0.34 -0.04 3.68 4.12 1x50A12 PRO 28 HD3 -0.01 0.05 0.26 -0.04 3.65 3.91 1x50A12 TYR 29 H -0.12 0.38 0.30 -0.55 8.29 8.30 1x50A12 TYR 29 HA -0.19 0.14 0.74 -0.75 4.56 4.50 1x50A12 TYR 29 HB2 -0.10 0.39 -0.00 -0.04 3.06 3.30 1x50A12 TYR 29 HB3 -0.14 -0.09 0.17 -0.04 2.98 2.87 1x50A12 TYR 29 HD2 -0.07 -0.02 -0.10 -0.04 7.15 6.92 1x50A12 TYR 29 HE2 -0.04 -0.00 -0.10 -0.04 6.85 6.67 1x50A12 PHE 30 H -0.35 0.24 0.09 -0.55 8.34 7.77 1x50A12 PHE 30 HA -0.26 0.14 0.86 -0.75 4.62 4.60 1x50A12 PHE 30 HB2 -0.19 0.02 0.15 -0.04 3.15 3.09 1x50A12 PHE 30 HB3 -0.15 -0.01 -0.06 -0.04 3.06 2.80 1x50A12 PHE 30 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 1x50A12 PHE 30 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.23 1x50A12 PHE 30 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1x50A12 GLY 31 H -0.24 0.84 0.24 -0.55 8.43 8.72 1x50A12 GLY 31 HA2 -0.24 0.16 0.85 -0.51 4.01 4.27 1x50A12 GLY 31 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 1x50A12 ARG 32 H -0.04 0.25 0.10 -0.55 8.46 8.22 1x50A12 ARG 32 HA 0.01 0.04 0.59 -0.75 4.34 4.23 1x50A12 ARG 32 HB2 -0.01 0.01 0.21 -0.04 1.90 2.07 1x50A12 ARG 32 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.71 1x50A12 ARG 32 HG2 -0.02 -0.11 -0.08 -0.04 1.67 1.42 1x50A12 ARG 32 HG3 -0.02 0.29 -0.05 -0.04 1.67 1.85 1x50A12 ARG 32 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1x50A12 ARG 32 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1x50A12 LEU 33 H 0.05 0.34 0.10 -0.55 8.37 8.31 1x50A12 LEU 33 HA 0.07 0.11 0.56 -0.75 4.35 4.33 1x50A12 LEU 33 HB2 0.09 -0.10 0.14 -0.04 1.64 1.74 1x50A12 LEU 33 HB3 0.11 0.05 -0.06 -0.04 1.64 1.69 1x50A12 LEU 33 HG 0.11 0.04 -0.13 -0.04 1.64 1.62 1x50A12 LEU 33 HD13 0.24 -0.05 -0.24 -0.04 0.93 0.84 1x50A12 LEU 33 HD23 0.17 0.01 -0.14 -0.04 0.89 0.89 1x50A12 GLN 34 H 0.05 0.26 0.19 -0.55 8.47 8.41 1x50A12 GLN 34 HA 0.02 0.05 0.56 -0.75 4.36 4.24 1x50A12 GLN 34 HB2 0.03 0.05 0.25 -0.04 2.15 2.43 1x50A12 GLN 34 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1x50A12 GLN 34 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.33 1x50A12 GLN 34 HG3 0.03 0.06 0.00 -0.04 2.39 2.44 1x50A12 GLN 34 HE21 0.03 -0.00 0.14 -0.04 6.97 7.09 1x50A12 GLN 34 HE22 0.03 0.11 0.03 -0.04 7.69 7.82 1x50A12 GLY 35 H 0.02 0.26 0.16 -0.55 8.43 8.33 1x50A12 GLY 35 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1x50A12 GLY 35 HA3 0.02 0.22 0.85 -0.51 4.01 4.59 1x50A12 GLY 36 H 0.05 0.04 -0.30 -0.55 8.43 7.68 1x50A12 GLY 36 HA2 0.06 0.10 0.32 -0.51 4.01 3.98 1x50A12 GLY 36 HA3 0.00 0.37 0.81 -0.51 4.01 4.68 1x50A12 LEU 37 H 0.06 0.45 0.12 -0.55 8.37 8.46 1x50A12 LEU 37 HA 0.21 -0.06 0.35 -0.75 4.35 4.09 1x50A12 LEU 37 HB2 0.04 0.07 -0.15 -0.04 1.64 1.56 1x50A12 LEU 37 HB3 0.64 -0.07 -0.15 -0.04 1.64 2.02 1x50A12 LEU 37 HG 0.24 0.19 0.10 -0.04 1.64 2.14 1x50A12 LEU 37 HD13 0.37 -0.06 -0.02 -0.04 0.93 1.18 1x50A12 LEU 37 HD23 0.42 -0.02 -0.07 -0.04 0.89 1.18 1x50A12 THR 38 H 0.13 0.16 0.22 -0.55 8.28 8.24 1x50A12 THR 38 HA 0.09 0.16 0.86 -0.75 4.39 4.75 1x50A12 THR 38 HB 0.04 -0.12 0.00 -0.04 4.32 4.20 1x50A12 THR 38 HG23 0.01 0.13 -0.28 -0.04 1.22 1.03 1x50A12 ALA 39 H 0.12 0.18 0.06 -0.55 8.40 8.21 1x50A12 ALA 39 HA 0.10 0.15 0.23 -0.75 4.34 4.06 1x50A12 ALA 39 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1x50A12 ARG 40 H 0.05 -0.06 -0.83 -0.55 8.46 7.06 1x50A12 ARG 40 HA 0.02 0.20 0.78 -0.75 4.34 4.58 1x50A12 ARG 40 HB2 0.03 -0.03 -0.00 -0.04 1.90 1.85 1x50A12 ARG 40 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 1x50A12 ARG 40 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.59 1x50A12 ARG 40 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 1x50A12 ARG 40 HD2 0.03 -0.01 -0.50 -0.04 3.22 2.71 1x50A12 ARG 40 HD3 0.03 -0.03 -0.12 -0.04 3.22 3.07 1x50A12 ARG 41 H 0.02 0.56 -0.22 -0.55 8.46 8.28 1x50A12 ARG 41 HA 0.03 0.26 0.87 -0.75 4.34 4.74 1x50A12 ARG 41 HB2 0.07 -0.09 0.09 -0.04 1.90 1.92 1x50A12 ARG 41 HB3 0.06 -0.11 0.06 -0.04 1.80 1.77 1x50A12 ARG 41 HG2 0.08 -0.06 -0.08 -0.04 1.67 1.56 1x50A12 ARG 41 HG3 0.06 0.18 0.05 -0.04 1.67 1.92 1x50A12 ARG 41 HD2 0.09 -0.00 -0.15 -0.04 3.22 3.12 1x50A12 ARG 41 HD3 0.10 0.11 -0.05 -0.04 3.22 3.35 1x50A12 THR 42 H 0.03 0.37 0.10 -0.55 8.28 8.23 1x50A12 THR 42 HA -0.03 0.08 1.01 -0.75 4.39 4.70 1x50A12 THR 42 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 1x50A12 THR 42 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 1x50A12 ILE 43 H 0.04 0.63 0.32 -0.55 8.25 8.69 1x50A12 ILE 43 HA 0.12 0.16 0.89 -0.75 4.18 4.59 1x50A12 ILE 43 HB 0.21 -0.08 0.16 -0.04 1.89 2.13 1x50A12 ILE 43 HG12 0.47 0.00 -0.08 -0.04 1.49 1.84 1x50A12 ILE 43 HG13 0.20 0.06 -0.14 -0.04 1.21 1.28 1x50A12 ILE 43 HG23 0.27 -0.01 -0.14 -0.04 0.93 1.00 1x50A12 ILE 43 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 1x50A12 ILE 44 H 0.09 0.39 0.29 -0.55 8.25 8.47 1x50A12 ILE 44 HA 0.09 0.13 1.14 -0.75 4.18 4.79 1x50A12 ILE 44 HB 0.10 0.03 0.23 -0.04 1.89 2.20 1x50A12 ILE 44 HG12 0.03 -0.00 -0.07 -0.04 1.49 1.41 1x50A12 ILE 44 HG13 0.05 -0.02 -0.60 -0.04 1.21 0.60 1x50A12 ILE 44 HG23 0.06 0.00 -0.13 -0.04 0.93 0.83 1x50A12 ILE 44 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 1x50A12 ILE 45 H 0.09 0.77 0.33 -0.55 8.25 8.89 1x50A12 ILE 45 HA -0.04 0.19 1.10 -0.75 4.18 4.68 1x50A12 ILE 45 HB 0.13 -0.05 0.14 -0.04 1.89 2.08 1x50A12 ILE 45 HG12 0.01 0.06 -0.11 -0.04 1.49 1.42 1x50A12 ILE 45 HG13 0.10 -0.09 -0.46 -0.04 1.21 0.71 1x50A12 ILE 45 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.68 1x50A12 ILE 45 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1x50A12 LYS 46 H -0.07 0.64 0.33 -0.55 8.42 8.77 1x50A12 LYS 46 HA -0.22 0.14 1.14 -0.75 4.32 4.63 1x50A12 LYS 46 HB2 0.00 0.15 0.28 -0.04 1.87 2.26 1x50A12 LYS 46 HB3 -0.10 -0.01 0.12 -0.04 1.79 1.76 1x50A12 LYS 46 HG2 -0.10 -0.01 0.06 -0.04 1.46 1.37 1x50A12 LYS 46 HG3 -0.05 -0.02 -0.12 -0.04 1.46 1.23 1x50A12 LYS 46 HD2 -0.21 0.01 0.00 -0.04 1.69 1.45 1x50A12 LYS 46 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.47 1x50A12 LYS 46 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1x50A12 LYS 46 HE3 -0.15 0.01 -0.05 -0.04 2.99 2.75 1x50A12 GLY 47 H -0.68 0.38 0.25 -0.55 8.43 7.84 1x50A12 GLY 47 HA2 -0.12 0.09 0.93 -0.51 4.01 4.39 1x50A12 GLY 47 HA3 -0.29 -0.06 0.30 -0.51 4.01 3.44 1x50A12 TYR 48 H 0.01 0.29 0.19 -0.55 8.29 8.23 1x50A12 TYR 48 HA 0.09 -0.01 0.62 -0.75 4.56 4.50 1x50A12 TYR 48 HB2 -0.25 0.02 0.03 -0.04 3.06 2.82 1x50A12 TYR 48 HB3 -0.10 0.03 -0.13 -0.04 2.98 2.73 1x50A12 TYR 48 HD2 -0.62 -0.08 -0.36 -0.04 7.15 6.05 1x50A12 TYR 48 HE2 -0.23 0.06 -0.51 -0.04 6.85 6.12 1x50A12 VAL 49 H -0.09 0.34 0.13 -0.55 8.24 8.06 1x50A12 VAL 49 HA -0.14 0.06 0.58 -0.75 4.13 3.87 1x50A12 VAL 49 HB -0.18 0.26 0.06 -0.04 2.12 2.23 1x50A12 VAL 49 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 1x50A12 VAL 49 HG23 -0.01 -0.03 -0.04 -0.04 0.95 0.82 1x50A12 PRO 50 HA 0.01 0.14 0.37 -0.51 4.44 4.46 1x50A12 PRO 50 HB2 0.03 -0.15 -0.07 -0.04 2.28 2.04 1x50A12 PRO 50 HB3 0.10 0.09 0.01 -0.04 2.02 2.19 1x50A12 PRO 50 HG2 -0.01 -0.05 -0.08 -0.04 2.03 1.85 1x50A12 PRO 50 HG3 0.02 0.06 -0.16 -0.04 2.03 1.91 1x50A12 PRO 50 HD2 -0.06 0.17 0.10 -0.04 3.68 3.84 1x50A12 PRO 50 HD3 -0.05 0.25 0.19 -0.04 3.65 4.00 1x50A12 PRO 51 HA -0.02 0.16 0.26 -0.51 4.44 4.34 1x50A12 PRO 51 HB2 0.02 0.04 -0.01 -0.04 2.28 2.28 1x50A12 PRO 51 HB3 0.03 0.10 0.04 -0.04 2.02 2.15 1x50A12 PRO 51 HG2 0.04 0.02 -0.00 -0.04 2.03 2.05 1x50A12 PRO 51 HG3 0.07 0.07 0.05 -0.04 2.03 2.17 1x50A12 PRO 51 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 1x50A12 PRO 51 HD3 0.17 0.19 0.16 -0.04 3.65 4.13 1x50A12 THR 52 H 0.01 0.03 -0.46 -0.55 8.28 7.32 1x50A12 THR 52 HA 0.00 0.24 0.77 -0.75 4.39 4.66 1x50A12 THR 52 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1x50A12 THR 52 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1x50A12 GLY 53 H -0.01 0.38 -0.47 -0.55 8.43 7.78 1x50A12 GLY 53 HA2 0.01 0.10 0.87 -0.51 4.01 4.48 1x50A12 GLY 53 HA3 0.00 0.03 0.17 -0.51 4.01 3.71 1x50A12 LYS 54 H 0.00 0.13 0.10 -0.55 8.42 8.09 1x50A12 LYS 54 HA -0.02 0.10 0.41 -0.75 4.32 4.06 1x50A12 LYS 54 HB2 -0.02 -0.06 0.20 -0.04 1.87 1.95 1x50A12 LYS 54 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 1x50A12 LYS 54 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.42 1x50A12 LYS 54 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1x50A12 LYS 54 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1x50A12 LYS 54 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1x50A12 LYS 54 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1x50A12 LYS 54 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1x50A12 SER 55 H -0.01 0.12 0.13 -0.55 8.46 8.15 1x50A12 SER 55 HA -0.07 0.08 0.39 -0.75 4.49 4.13 1x50A12 SER 55 HB2 -0.27 0.28 0.14 -0.04 3.95 4.06 1x50A12 SER 55 HB3 -0.14 0.03 0.12 -0.04 3.93 3.90 1x50A12 PHE 56 H -0.58 0.14 0.11 -0.55 8.34 7.46 1x50A12 PHE 56 HA -0.04 0.02 1.03 -0.75 4.62 4.87 1x50A12 PHE 56 HB2 -0.04 0.04 0.00 -0.04 3.15 3.11 1x50A12 PHE 56 HB3 -0.05 -0.01 -0.47 -0.04 3.06 2.48 1x50A12 PHE 56 HD2 -0.12 0.09 -0.16 -0.04 7.28 7.04 1x50A12 PHE 56 HE2 -0.43 -0.00 -0.11 -0.04 7.38 6.80 1x50A12 PHE 56 HZ -1.34 -0.03 -0.10 -0.04 7.32 5.80 1x50A12 ALA 57 H 0.22 0.55 0.28 -0.55 8.40 8.90 1x50A12 ALA 57 HA 0.01 0.23 0.79 -0.75 4.34 4.62 1x50A12 ALA 57 HB3 0.14 -0.03 -0.13 -0.04 1.41 1.35 1x50A12 ILE 58 H 0.16 0.70 0.25 -0.55 8.25 8.81 1x50A12 ILE 58 HA 0.02 0.29 1.19 -0.75 4.18 4.93 1x50A12 ILE 58 HB 0.24 -0.07 0.20 -0.04 1.89 2.22 1x50A12 ILE 58 HG12 0.16 -0.01 -0.09 -0.04 1.49 1.51 1x50A12 ILE 58 HG13 0.16 0.06 -0.22 -0.04 1.21 1.17 1x50A12 ILE 58 HG23 -0.14 0.01 -0.15 -0.04 0.93 0.61 1x50A12 ILE 58 HD13 0.38 -0.02 -0.14 -0.04 0.88 1.05 1x50A12 ASN 59 H -0.03 0.28 0.16 -0.55 8.53 8.39 1x50A12 ASN 59 HA 0.18 0.25 1.04 -0.75 4.76 5.48 1x50A12 ASN 59 HB2 -0.03 -0.00 0.05 -0.04 2.88 2.86 1x50A12 ASN 59 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 1x50A12 ASN 59 HD21 0.01 -0.00 -0.25 -0.04 7.03 6.74 1x50A12 ASN 59 HD22 -0.24 0.04 -0.23 -0.04 7.74 7.27 1x50A12 PHE 60 H 0.29 0.51 0.35 -0.55 8.34 8.94 1x50A12 PHE 60 HA 0.07 0.31 1.19 -0.75 4.62 5.44 1x50A12 PHE 60 HB2 0.03 -0.18 0.34 -0.04 3.15 3.29 1x50A12 PHE 60 HB3 0.10 0.04 0.10 -0.04 3.06 3.25 1x50A12 PHE 60 HD2 0.10 0.11 -0.05 -0.04 7.28 7.40 1x50A12 PHE 60 HE2 0.15 0.02 -0.09 -0.04 7.38 7.41 1x50A12 PHE 60 HZ 0.17 -0.04 -0.11 -0.04 7.32 7.30 1x50A12 LYS 61 H 0.05 0.41 0.18 -0.55 8.42 8.50 1x50A12 LYS 61 HA 0.03 0.25 0.58 -0.75 4.32 4.44 1x50A12 LYS 61 HB2 0.00 -0.02 -0.18 -0.04 1.87 1.63 1x50A12 LYS 61 HB3 0.02 0.04 -0.14 -0.04 1.79 1.67 1x50A12 LYS 61 HG2 -0.01 0.10 -0.21 -0.04 1.46 1.31 1x50A12 LYS 61 HG3 -0.03 -0.10 -0.64 -0.04 1.46 0.65 1x50A12 LYS 61 HD2 -0.01 0.00 -0.17 -0.04 1.69 1.47 1x50A12 LYS 61 HD3 -0.03 0.09 -0.09 -0.04 1.68 1.61 1x50A12 LYS 61 HE2 -0.06 0.26 -0.14 -0.04 2.99 3.00 1x50A12 LYS 61 HE3 -0.04 -0.11 -0.19 -0.04 2.99 2.61 1x50A12 VAL 62 H 0.01 0.09 0.09 -0.55 8.24 7.88 1x50A12 VAL 62 HA 0.04 -0.11 0.93 -0.75 4.13 4.24 1x50A12 VAL 62 HB 0.00 -0.41 0.22 -0.04 2.12 1.89 1x50A12 VAL 62 HG13 0.01 0.05 -0.15 -0.04 0.97 0.83 1x50A12 VAL 62 HG23 0.03 0.06 -0.03 -0.04 0.95 0.97 1x50A12 GLY 63 H 0.02 0.07 0.08 -0.55 8.43 8.05 1x50A12 GLY 63 HA2 -0.01 0.11 0.20 -0.51 4.01 3.79 1x50A12 GLY 63 HA3 0.00 0.12 0.20 -0.51 4.01 3.82 1x50A12 SER 64 H 0.00 -0.06 -0.38 -0.55 8.46 7.48 1x50A12 SER 64 HA -0.01 0.16 0.45 -0.75 4.49 4.34 1x50A12 SER 64 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1x50A12 SER 64 HB3 -0.01 -0.16 0.10 -0.04 3.93 3.83 1x50A12 SER 65 H -0.01 -0.06 -0.04 -0.55 8.46 7.80 1x50A12 SER 65 HA -0.02 0.17 0.52 -0.75 4.49 4.41 1x50A12 SER 65 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1x50A12 SER 65 HB3 -0.02 -0.26 0.16 -0.04 3.93 3.77 1x50A12 GLY 66 H -0.02 -0.22 0.14 -0.55 8.43 7.78 1x50A12 GLY 66 HA2 -0.02 0.15 0.24 -0.51 4.01 3.87 1x50A12 GLY 66 HA3 -0.03 0.28 0.89 -0.51 4.01 4.63 1x50A12 ASP 67 H -0.02 -0.08 0.24 -0.55 8.40 7.99 1x50A12 ASP 67 HA -0.11 0.28 0.91 -0.75 4.63 4.95 1x50A12 ASP 67 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 1x50A12 ASP 67 HB3 -0.09 0.04 0.10 -0.04 2.70 2.70 1x50A12 ILE 68 H -0.19 0.45 0.21 -0.55 8.25 8.18 1x50A12 ILE 68 HA 0.00 0.25 0.64 -0.75 4.18 4.32 1x50A12 ILE 68 HB -0.25 -0.19 0.20 -0.04 1.89 1.61 1x50A12 ILE 68 HG12 -0.05 -0.01 -0.22 -0.04 1.49 1.17 1x50A12 ILE 68 HG13 -0.15 0.03 -0.05 -0.04 1.21 1.00 1x50A12 ILE 68 HG23 0.03 -0.04 -0.24 -0.04 0.93 0.64 1x50A12 ILE 68 HD13 -0.15 0.01 -0.06 -0.04 0.88 0.64 1x50A12 ALA 69 H 0.07 0.69 0.41 -0.55 8.40 9.03 1x50A12 ALA 69 HA 0.05 0.08 0.66 -0.75 4.34 4.37 1x50A12 ALA 69 HB3 0.14 -0.01 0.13 -0.04 1.41 1.62 1x50A12 LEU 70 H 0.04 0.15 0.22 -0.55 8.37 8.23 1x50A12 LEU 70 HA -0.40 0.27 0.86 -0.75 4.35 4.32 1x50A12 LEU 70 HB2 -1.55 0.06 -0.10 -0.04 1.64 0.01 1x50A12 LEU 70 HB3 -0.45 -0.04 0.10 -0.04 1.64 1.20 1x50A12 LEU 70 HG -0.13 0.00 -0.24 -0.04 1.64 1.23 1x50A12 LEU 70 HD13 -0.86 -0.01 -0.02 -0.04 0.93 -0.00 1x50A12 LEU 70 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.29 1x50A12 HIS 71 H -0.04 0.53 0.25 -0.55 8.41 8.61 1x50A12 HIS 71 HA 0.10 0.21 0.91 -0.75 4.63 5.10 1x50A12 HIS 71 HB2 0.12 -0.06 -0.17 -0.04 3.26 3.11 1x50A12 HIS 71 HB3 0.14 -0.06 -0.20 -0.04 3.20 3.04 1x50A12 HIS 71 HD2 0.25 -0.07 -0.14 -0.04 6.97 6.97 1x50A12 HIS 71 HE1 0.01 0.05 -0.25 -0.04 7.75 7.52 1x50A12 ILE 72 H 0.21 0.44 0.12 -0.55 8.25 8.46 1x50A12 ILE 72 HA -0.14 0.32 0.92 -0.75 4.18 4.52 1x50A12 ILE 72 HB 0.20 -0.02 0.11 -0.04 1.89 2.14 1x50A12 ILE 72 HG12 0.17 0.06 -0.09 -0.04 1.49 1.60 1x50A12 ILE 72 HG13 0.09 -0.10 -0.09 -0.04 1.21 1.07 1x50A12 ILE 72 HG23 0.19 0.01 -0.19 -0.04 0.93 0.90 1x50A12 ILE 72 HD13 0.35 -0.00 -0.08 -0.04 0.88 1.11 1x50A12 ASN 73 H -0.22 0.61 0.19 -0.55 8.53 8.57 1x50A12 ASN 73 HA -0.23 0.20 0.95 -0.75 4.76 4.93 1x50A12 ASN 73 HB2 -0.18 -0.09 -0.22 -0.04 2.88 2.35 1x50A12 ASN 73 HB3 -0.20 -0.07 0.14 -0.04 2.79 2.62 1x50A12 ASN 73 HD21 0.01 -0.02 -0.19 -0.04 7.03 6.78 1x50A12 ASN 73 HD22 0.20 -0.12 -0.13 -0.04 7.74 7.66 1x50A12 PRO 74 HA -0.17 -0.01 0.40 -0.51 4.44 4.14 1x50A12 PRO 74 HB2 -0.59 0.04 -0.11 -0.04 2.28 1.58 1x50A12 PRO 74 HB3 -0.93 -0.01 -0.00 -0.04 2.02 1.04 1x50A12 PRO 74 HG2 -1.62 -0.06 0.05 -0.04 2.03 0.36 1x50A12 PRO 74 HG3 -2.17 0.01 -0.05 -0.04 2.03 -0.22 1x50A12 PRO 74 HD2 -0.76 0.47 0.14 -0.04 3.68 3.49 1x50A12 PRO 74 HD3 -0.57 0.06 -0.08 -0.04 3.65 3.02 1x50A12 ARG 75 H -0.06 0.07 -0.05 -0.55 8.46 7.87 1x50A12 ARG 75 HA -0.12 0.21 0.95 -0.75 4.34 4.62 1x50A12 ARG 75 HB2 -0.06 -0.04 0.31 -0.04 1.90 2.07 1x50A12 ARG 75 HB3 -0.06 0.00 0.13 -0.04 1.80 1.83 1x50A12 ARG 75 HG2 -0.09 0.00 -0.00 -0.04 1.67 1.54 1x50A12 ARG 75 HG3 -0.12 0.06 -0.26 -0.04 1.67 1.31 1x50A12 ARG 75 HD2 -0.09 -0.06 -0.00 -0.04 3.22 3.03 1x50A12 ARG 75 HD3 -0.08 0.11 0.09 -0.04 3.22 3.30 1x50A12 MET 76 H -0.09 0.23 0.05 -0.55 8.47 8.12 1x50A12 MET 76 HA 0.00 0.13 0.32 -0.75 4.52 4.22 1x50A12 MET 76 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 1x50A12 MET 76 HB3 -0.02 0.00 0.07 -0.04 2.03 2.04 1x50A12 MET 76 HG2 -0.02 0.01 -0.11 -0.04 2.63 2.48 1x50A12 MET 76 HG3 0.01 0.00 -0.21 -0.04 2.56 2.32 1x50A12 MET 76 HE3 -0.18 -0.05 -0.13 -0.04 2.10 1.70 1x50A12 GLY 77 H -0.01 0.23 0.12 -0.55 8.43 8.23 1x50A12 GLY 77 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1x50A12 GLY 77 HA3 -0.02 0.09 0.68 -0.51 4.01 4.25 1x50A12 ASN 78 H -0.02 0.29 0.07 -0.55 8.53 8.33 1x50A12 ASN 78 HA -0.02 0.03 0.38 -0.75 4.76 4.40 1x50A12 ASN 78 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 1x50A12 ASN 78 HB3 -0.03 -0.11 0.12 -0.04 2.79 2.73 1x50A12 ASN 78 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1x50A12 ASN 78 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1x50A12 GLY 79 H -0.02 0.19 -0.03 -0.55 8.43 8.03 1x50A12 GLY 79 HA2 -0.02 0.00 0.18 -0.51 4.01 3.67 1x50A12 GLY 79 HA3 -0.02 0.24 0.91 -0.51 4.01 4.63 1x50A12 THR 80 H -0.03 0.21 0.13 -0.55 8.28 8.05 1x50A12 THR 80 HA -0.04 0.15 0.79 -0.75 4.39 4.54 1x50A12 THR 80 HB -0.07 -0.01 -0.11 -0.04 4.32 4.09 1x50A12 THR 80 HG23 -0.04 0.04 -0.21 -0.04 1.22 0.97 1x50A12 VAL 81 H -0.06 0.18 -0.01 -0.55 8.24 7.79 1x50A12 VAL 81 HA -0.11 0.28 0.90 -0.75 4.13 4.45 1x50A12 VAL 81 HB -0.11 0.01 0.05 -0.04 2.12 2.03 1x50A12 VAL 81 HG13 -0.00 0.02 -0.31 -0.04 0.97 0.64 1x50A12 VAL 81 HG23 0.24 -0.04 -0.17 -0.04 0.95 0.94 1x50A12 VAL 82 H -0.16 0.42 0.19 -0.55 8.24 8.13 1x50A12 VAL 82 HA -0.18 0.14 0.48 -0.75 4.13 3.81 1x50A12 VAL 82 HB -0.19 0.04 0.09 -0.04 2.12 2.02 1x50A12 VAL 82 HG13 -0.14 -0.05 -0.10 -0.04 0.97 0.63 1x50A12 VAL 82 HG23 -0.11 -0.01 -0.09 -0.04 0.95 0.70 1x50A12 ARG 83 H -0.17 0.20 0.35 -0.55 8.46 8.28 1x50A12 ARG 83 HA -0.22 0.30 1.07 -0.75 4.34 4.74 1x50A12 ARG 83 HB2 -0.18 0.09 0.26 -0.04 1.90 2.03 1x50A12 ARG 83 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.63 1x50A12 ARG 83 HG2 -0.20 -0.06 -0.07 -0.04 1.67 1.30 1x50A12 ARG 83 HG3 -0.22 -0.02 -0.09 -0.04 1.67 1.30 1x50A12 ARG 83 HD2 -1.37 -0.11 -0.18 -0.04 3.22 1.52 1x50A12 ARG 83 HD3 -0.47 0.13 -0.28 -0.04 3.22 2.57 1x50A12 ASN 84 H -0.12 0.61 0.34 -0.55 8.53 8.82 1x50A12 ASN 84 HA 0.10 0.42 0.99 -0.75 4.76 5.51 1x50A12 ASN 84 HB2 0.55 -0.04 -0.06 -0.04 2.88 3.29 1x50A12 ASN 84 HB3 0.31 -0.08 0.07 -0.04 2.79 3.05 1x50A12 ASN 84 HD21 0.00 0.15 -0.43 -0.04 7.03 6.72 1x50A12 ASN 84 HD22 -0.09 -0.07 -0.19 -0.04 7.74 7.35 1x50A12 SER 85 H 0.35 0.09 0.07 -0.55 8.46 8.43 1x50A12 SER 85 HA 0.06 -0.02 0.27 -0.75 4.49 4.05 1x50A12 SER 85 HB2 0.01 0.24 -0.28 -0.04 3.95 3.88 1x50A12 SER 85 HB3 0.09 -0.12 0.00 -0.04 3.93 3.86 1x50A12 LEU 86 H -0.38 0.07 0.01 -0.55 8.37 7.52 1x50A12 LEU 86 HA -1.27 -0.01 0.74 -0.75 4.35 3.06 1x50A12 LEU 86 HB2 -3.64 -0.02 0.08 -0.04 1.64 -1.99 1x50A12 LEU 86 HB3 -0.86 -0.11 0.18 -0.04 1.64 0.81 1x50A12 LEU 86 HG -0.61 -0.06 -0.26 -0.04 1.64 0.67 1x50A12 LEU 86 HD13 -1.42 0.02 -0.03 -0.04 0.93 -0.55 1x50A12 LEU 86 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 1x50A12 LEU 87 H -0.36 0.28 0.14 -0.55 8.37 7.89 1x50A12 LEU 87 HA -0.14 0.06 0.67 -0.75 4.35 4.19 1x50A12 LEU 87 HB2 -0.06 -0.03 -0.22 -0.04 1.64 1.28 1x50A12 LEU 87 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 1x50A12 LEU 87 HG -0.04 0.11 -0.24 -0.04 1.64 1.43 1x50A12 LEU 87 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 1x50A12 LEU 87 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1x50A12 ASN 88 H -0.07 0.09 0.08 -0.55 8.53 8.08 1x50A12 ASN 88 HA -0.08 0.05 0.31 -0.75 4.76 4.28 1x50A12 ASN 88 HB2 -0.03 0.08 0.02 -0.04 2.88 2.90 1x50A12 ASN 88 HB3 -0.04 -0.05 0.11 -0.04 2.79 2.78 1x50A12 ASN 88 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 1x50A12 ASN 88 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1x50A12 GLY 89 H -0.09 0.12 0.21 -0.55 8.43 8.13 1x50A12 GLY 89 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 1x50A12 GLY 89 HA3 -0.01 0.03 0.40 -0.51 4.01 3.91 1x50A12 SER 90 H -0.09 0.28 -1.38 -0.55 8.46 6.73 1x50A12 SER 90 HA 0.07 0.18 0.89 -0.75 4.49 4.87 1x50A12 SER 90 HB2 -0.00 0.10 -0.14 -0.04 3.95 3.87 1x50A12 SER 90 HB3 -0.00 -0.07 -0.13 -0.04 3.93 3.68 1x50A12 TRP 91 H 0.20 0.24 0.20 -0.55 7.97 8.06 1x50A12 TRP 91 HA 0.02 0.01 1.03 -0.75 4.62 4.93 1x50A12 TRP 91 HB2 0.01 0.03 -0.00 -0.04 3.23 3.23 1x50A12 TRP 91 HB3 0.02 0.02 -0.10 -0.04 3.23 3.12 1x50A12 TRP 91 HD1 0.01 0.04 -0.22 -0.04 7.22 7.01 1x50A12 TRP 91 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.09 1x50A12 TRP 91 HE3 0.04 -0.15 -0.17 -0.04 7.59 7.27 1x50A12 TRP 91 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.34 1x50A12 TRP 91 HZ3 0.13 -0.07 -0.17 -0.04 7.13 6.97 1x50A12 TRP 91 HH2 -0.07 0.02 -0.09 -0.04 7.19 7.00 1x50A12 GLY 92 H 0.50 0.04 0.04 -0.55 8.43 8.46 1x50A12 GLY 92 HA2 0.13 0.17 0.74 -0.51 4.01 4.53 1x50A12 GLY 92 HA3 0.17 -0.03 0.47 -0.51 4.01 4.11 1x50A12 SER 93 H 0.15 0.17 0.25 -0.55 8.46 8.49 1x50A12 SER 93 HA 0.05 0.11 0.48 -0.75 4.49 4.37 1x50A12 SER 93 HB2 0.05 -0.01 -0.12 -0.04 3.95 3.82 1x50A12 SER 93 HB3 0.02 -0.03 0.13 -0.04 3.93 4.02 1x50A12 GLU 94 H -0.01 0.16 0.15 -0.55 8.60 8.36 1x50A12 GLU 94 HA -0.04 0.22 0.85 -0.75 4.29 4.56 1x50A12 GLU 94 HB2 -0.05 0.01 0.13 -0.04 2.09 2.14 1x50A12 GLU 94 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.87 1x50A12 GLU 94 HG2 -0.09 0.03 -0.11 -0.04 2.34 2.12 1x50A12 GLU 94 HG3 -0.06 -0.09 -0.04 -0.04 2.34 2.12 1x50A12 GLU 95 H -0.08 0.38 0.35 -0.55 8.60 8.71 1x50A12 GLU 95 HA -0.05 0.17 1.01 -0.75 4.29 4.66 1x50A12 GLU 95 HB2 -0.05 0.09 0.21 -0.04 2.09 2.29 1x50A12 GLU 95 HB3 -0.07 0.01 0.01 -0.04 1.99 1.91 1x50A12 GLU 95 HG2 -0.00 -0.00 -0.33 -0.04 2.34 1.96 1x50A12 GLU 95 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 1x50A12 LYS 96 H -0.07 0.24 0.13 -0.55 8.42 8.16 1x50A12 LYS 96 HA -0.17 0.31 0.95 -0.75 4.32 4.66 1x50A12 LYS 96 HB2 -0.07 0.02 0.08 -0.04 1.87 1.85 1x50A12 LYS 96 HB3 -0.08 0.00 -0.09 -0.04 1.79 1.58 1x50A12 LYS 96 HG2 -0.12 0.05 -0.36 -0.04 1.46 1.00 1x50A12 LYS 96 HG3 -0.09 -0.06 -0.32 -0.04 1.46 0.95 1x50A12 LYS 96 HD2 -0.07 0.01 -0.14 -0.04 1.69 1.45 1x50A12 LYS 96 HD3 -0.08 0.01 -0.17 -0.04 1.68 1.40 1x50A12 LYS 96 HE2 -0.06 0.02 -0.07 -0.04 2.99 2.84 1x50A12 LYS 96 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.76 1x50A12 LYS 97 H -0.18 0.26 0.02 -0.55 8.42 7.96 1x50A12 LYS 97 HA -0.04 0.07 0.50 -0.75 4.32 4.09 1x50A12 LYS 97 HB2 -0.05 0.09 -0.33 -0.04 1.87 1.54 1x50A12 LYS 97 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 1x50A12 LYS 97 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1x50A12 LYS 97 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 1x50A12 LYS 97 HD2 -0.02 0.02 0.17 -0.04 1.69 1.82 1x50A12 LYS 97 HD3 -0.02 0.02 0.12 -0.04 1.68 1.76 1x50A12 LYS 97 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1x50A12 LYS 97 HE3 -0.00 0.00 0.04 -0.04 2.99 2.98 1x50A12 ILE 98 H -0.01 0.28 0.17 -0.55 8.25 8.13 1x50A12 ILE 98 HA 0.07 0.25 0.79 -0.75 4.18 4.54 1x50A12 ILE 98 HB 0.09 0.02 -0.13 -0.04 1.89 1.82 1x50A12 ILE 98 HG12 -0.01 -0.03 -0.49 -0.04 1.49 0.92 1x50A12 ILE 98 HG13 0.04 0.06 0.12 -0.04 1.21 1.40 1x50A12 ILE 98 HG23 -0.02 -0.05 -0.08 -0.04 0.93 0.74 1x50A12 ILE 98 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.60 1x50A12 THR 99 H 0.06 0.32 0.24 -0.55 8.28 8.35 1x50A12 THR 99 HA 0.04 0.12 0.72 -0.75 4.39 4.51 1x50A12 THR 99 HB 0.05 -0.00 0.13 -0.04 4.32 4.46 1x50A12 THR 99 HG23 0.15 0.03 0.16 -0.04 1.22 1.52 1x50A12 HIS 100 H 0.15 0.15 0.14 -0.55 8.41 8.31 1x50A12 HIS 100 HA -0.04 0.20 0.76 -0.75 4.63 4.80 1x50A12 HIS 100 HB2 -0.04 0.04 -0.01 -0.04 3.26 3.22 1x50A12 HIS 100 HB3 -0.03 -0.00 -0.20 -0.04 3.20 2.92 1x50A12 HIS 100 HD2 -0.06 0.03 -0.19 -0.04 6.97 6.72 1x50A12 HIS 100 HE1 -0.06 -0.00 -0.08 -0.04 7.75 7.56 1x50A12 ASN 101 H -0.10 0.26 0.02 -0.55 8.53 8.17 1x50A12 ASN 101 HA -0.51 0.13 0.83 -0.75 4.76 4.46 1x50A12 ASN 101 HB2 -0.09 -0.02 -0.14 -0.04 2.88 2.59 1x50A12 ASN 101 HB3 -0.08 0.12 0.12 -0.04 2.79 2.91 1x50A12 ASN 101 HD21 0.07 -0.10 -0.25 -0.04 7.03 6.71 1x50A12 ASN 101 HD22 0.21 -0.05 -0.27 -0.04 7.74 7.58 1x50A12 PRO 102 HA -0.11 0.12 0.33 -0.51 4.44 4.26 1x50A12 PRO 102 HB2 -0.08 0.00 -0.09 -0.04 2.28 2.08 1x50A12 PRO 102 HB3 -0.07 0.07 -0.01 -0.04 2.02 1.97 1x50A12 PRO 102 HG2 -0.89 -0.06 0.02 -0.04 2.03 1.05 1x50A12 PRO 102 HG3 -0.41 0.06 0.00 -0.04 2.03 1.65 1x50A12 PRO 102 HD2 -1.12 0.02 0.25 -0.04 3.68 2.79 1x50A12 PRO 102 HD3 -1.29 0.33 -0.06 -0.04 3.65 2.58 1x50A12 PHE 103 H -1.02 0.02 -0.22 -0.55 8.34 6.56 1x50A12 PHE 103 HA -0.11 -0.00 0.28 -0.75 4.62 4.04 1x50A12 PHE 103 HB2 -0.14 -0.02 -0.07 -0.04 3.15 2.88 1x50A12 PHE 103 HB3 -0.19 0.02 -0.07 -0.04 3.06 2.77 1x50A12 PHE 103 HD2 -0.26 -0.01 -0.10 -0.04 7.28 6.88 1x50A12 PHE 103 HE2 0.04 -0.01 -0.09 -0.04 7.38 7.28 1x50A12 PHE 103 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.24 1x50A12 GLY 104 H 0.09 0.19 0.23 -0.55 8.43 8.39 1x50A12 GLY 104 HA2 0.02 0.13 0.85 -0.51 4.01 4.49 1x50A12 GLY 104 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1x50A12 PRO 105 HA -0.12 0.12 0.26 -0.51 4.44 4.19 1x50A12 PRO 105 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.30 1x50A12 PRO 105 HB3 -0.04 0.17 0.08 -0.04 2.02 2.20 1x50A12 PRO 105 HG2 -0.01 0.01 0.16 -0.04 2.03 2.15 1x50A12 PRO 105 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1x50A12 PRO 105 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1x50A12 PRO 105 HD3 -0.01 0.08 0.15 -0.04 3.65 3.83 1x50A12 GLY 106 H -0.31 0.72 0.31 -0.55 8.43 8.60 1x50A12 GLY 106 HA2 0.10 -0.07 0.32 -0.51 4.01 3.84 1x50A12 GLY 106 HA3 0.04 0.17 0.88 -0.51 4.01 4.59 1x50A12 GLN 107 H -0.10 0.46 0.14 -0.55 8.47 8.42 1x50A12 GLN 107 HA 0.19 0.11 0.94 -0.75 4.36 4.85 1x50A12 GLN 107 HB2 0.18 0.00 0.08 -0.04 2.15 2.37 1x50A12 GLN 107 HB3 0.11 0.00 -0.10 -0.04 2.02 1.99 1x50A12 GLN 107 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1x50A12 GLN 107 HG3 0.11 0.08 0.02 -0.04 2.39 2.56 1x50A12 GLN 107 HE21 0.05 0.23 0.03 -0.04 6.97 7.24 1x50A12 GLN 107 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 1x50A12 PHE 108 H 0.49 0.09 0.16 -0.55 8.34 8.53 1x50A12 PHE 108 HA 0.34 0.00 0.59 -0.75 4.62 4.81 1x50A12 PHE 108 HB2 0.10 -0.03 0.07 -0.04 3.15 3.26 1x50A12 PHE 108 HB3 0.06 0.07 0.20 -0.04 3.06 3.35 1x50A12 PHE 108 HD2 0.08 0.06 0.06 -0.04 7.28 7.44 1x50A12 PHE 108 HE2 -0.09 0.02 -0.02 -0.04 7.38 7.24 1x50A12 PHE 108 HZ -0.19 0.00 -0.03 -0.04 7.32 7.07 1x50A12 PHE 109 H 0.08 0.43 0.20 -0.55 8.34 8.51 1x50A12 PHE 109 HA 0.16 0.08 0.54 -0.75 4.62 4.64 1x50A12 PHE 109 HB2 0.28 -0.03 -0.07 -0.04 3.15 3.29 1x50A12 PHE 109 HB3 0.20 0.17 -0.31 -0.04 3.06 3.08 1x50A12 PHE 109 HD2 0.17 -0.01 -0.22 -0.04 7.28 7.17 1x50A12 PHE 109 HE2 -0.13 -0.02 -0.17 -0.04 7.38 7.02 1x50A12 PHE 109 HZ -0.67 0.01 -0.17 -0.04 7.32 6.45 1x50A12 ASP 110 H 0.19 0.17 0.10 -0.55 8.40 8.32 1x50A12 ASP 110 HA -0.05 0.22 1.03 -0.75 4.63 5.07 1x50A12 ASP 110 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1x50A12 ASP 110 HB3 0.07 -0.05 0.22 -0.04 2.70 2.90 1x50A12 LEU 111 H 0.10 0.58 0.34 -0.55 8.37 8.84 1x50A12 LEU 111 HA 0.26 0.36 1.14 -0.75 4.35 5.35 1x50A12 LEU 111 HB2 0.64 -0.04 0.00 -0.04 1.64 2.21 1x50A12 LEU 111 HB3 0.32 -0.00 0.13 -0.04 1.64 2.05 1x50A12 LEU 111 HG 0.34 -0.02 -0.05 -0.04 1.64 1.86 1x50A12 LEU 111 HD13 0.19 -0.04 -0.17 -0.04 0.93 0.87 1x50A12 LEU 111 HD23 0.38 -0.00 -0.02 -0.04 0.89 1.21 1x50A12 SER 112 H 0.18 0.53 0.35 -0.55 8.46 8.97 1x50A12 SER 112 HA 0.12 0.15 1.03 -0.75 4.49 5.03 1x50A12 SER 112 HB2 0.08 -0.09 0.14 -0.04 3.95 4.04 1x50A12 SER 112 HB3 0.04 0.12 0.07 -0.04 3.93 4.12 1x50A12 ILE 113 H 0.14 0.34 0.21 -0.55 8.25 8.39 1x50A12 ILE 113 HA 0.12 0.09 0.85 -0.75 4.18 4.49 1x50A12 ILE 113 HB 0.18 -0.02 0.07 -0.04 1.89 2.08 1x50A12 ILE 113 HG12 0.24 0.03 -0.07 -0.04 1.49 1.64 1x50A12 ILE 113 HG13 0.15 -0.06 -0.14 -0.04 1.21 1.12 1x50A12 ILE 113 HG23 0.22 -0.01 -0.15 -0.04 0.93 0.95 1x50A12 ILE 113 HD13 0.30 0.02 -0.10 -0.04 0.88 1.06 1x50A12 ARG 114 H 0.04 0.37 0.19 -0.55 8.46 8.50 1x50A12 ARG 114 HA -0.11 0.16 1.07 -0.75 4.34 4.71 1x50A12 ARG 114 HB2 0.13 0.14 0.31 -0.04 1.90 2.44 1x50A12 ARG 114 HB3 -0.03 0.03 0.01 -0.04 1.80 1.76 1x50A12 ARG 114 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 1x50A12 ARG 114 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1x50A12 ARG 114 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1x50A12 ARG 114 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1x50A12 CYS 115 H -0.29 0.52 0.27 -0.55 8.50 8.44 1x50A12 CYS 115 HA -2.26 -0.03 0.69 -0.75 4.58 2.23 1x50A12 CYS 115 HB2 -0.44 -0.09 -0.05 -0.04 2.97 2.35 1x50A12 CYS 115 HB3 -0.13 0.21 0.15 -0.04 2.97 3.16 1x50A12 GLY 116 H -0.02 0.08 -0.01 -0.55 8.43 7.94 1x50A12 GLY 116 HA2 0.05 0.29 0.93 -0.51 4.01 4.77 1x50A12 GLY 116 HA3 0.05 0.00 0.38 -0.51 4.01 3.93 1x50A12 LEU 117 H 0.09 0.05 0.20 -0.55 8.37 8.17 1x50A12 LEU 117 HA -0.02 0.25 0.89 -0.75 4.35 4.71 1x50A12 LEU 117 HB2 0.05 -0.04 0.13 -0.04 1.64 1.74 1x50A12 LEU 117 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1x50A12 LEU 117 HG 0.10 -0.05 -0.19 -0.04 1.64 1.46 1x50A12 LEU 117 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 1x50A12 LEU 117 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 1x50A12 ASP 118 H 0.08 -0.04 0.19 -0.55 8.40 8.08 1x50A12 ASP 118 HA 0.07 0.18 0.68 -0.75 4.63 4.82 1x50A12 ASP 118 HB2 0.02 -0.04 0.16 -0.04 2.71 2.80 1x50A12 ASP 118 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 1x50A12 ARG 119 H 0.02 0.06 0.05 -0.55 8.46 8.04 1x50A12 ARG 119 HA -1.01 0.12 0.34 -0.75 4.34 3.04 1x50A12 ARG 119 HB2 -0.23 -0.03 -0.06 -0.04 1.90 1.54 1x50A12 ARG 119 HB3 -0.20 0.20 -0.15 -0.04 1.80 1.61 1x50A12 ARG 119 HG2 -0.04 -0.14 -0.20 -0.04 1.67 1.25 1x50A12 ARG 119 HG3 -0.01 0.14 -0.29 -0.04 1.67 1.47 1x50A12 ARG 119 HD2 -0.03 0.00 -0.14 -0.04 3.22 3.01 1x50A12 ARG 119 HD3 -0.03 -0.01 -0.18 -0.04 3.22 2.96 1x50A12 PHE 120 H -0.23 0.40 0.20 -0.55 8.34 8.17 1x50A12 PHE 120 HA -0.02 0.30 0.89 -0.75 4.62 5.03 1x50A12 PHE 120 HB2 0.16 0.01 0.18 -0.04 3.15 3.46 1x50A12 PHE 120 HB3 0.14 -0.03 -0.01 -0.04 3.06 3.12 1x50A12 PHE 120 HD2 -0.04 -0.10 -0.27 -0.04 7.28 6.83 1x50A12 PHE 120 HE2 0.04 0.07 -0.13 -0.04 7.38 7.32 1x50A12 PHE 120 HZ 0.24 0.03 -0.10 -0.04 7.32 7.45 1x50A12 LYS 121 H 0.03 0.59 0.33 -0.55 8.42 8.83 1x50A12 LYS 121 HA 0.12 0.21 1.04 -0.75 4.32 4.94 1x50A12 LYS 121 HB2 0.25 -0.02 0.19 -0.04 1.87 2.25 1x50A12 LYS 121 HB3 0.14 0.03 0.01 -0.04 1.79 1.94 1x50A12 LYS 121 HG2 0.09 0.08 -0.42 -0.04 1.46 1.17 1x50A12 LYS 121 HG3 0.06 0.04 -0.14 -0.04 1.46 1.38 1x50A12 LYS 121 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 1x50A12 LYS 121 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 1x50A12 LYS 121 HE2 0.12 0.01 -0.04 -0.04 2.99 3.04 1x50A12 LYS 121 HE3 0.32 -0.00 -0.04 -0.04 2.99 3.22 1x50A12 VAL 122 H -0.17 0.59 0.30 -0.55 8.24 8.42 1x50A12 VAL 122 HA 0.04 0.18 0.92 -0.75 4.13 4.52 1x50A12 VAL 122 HB -0.89 -0.09 0.18 -0.04 2.12 1.29 1x50A12 VAL 122 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.68 1x50A12 VAL 122 HG23 -0.28 -0.03 -0.10 -0.04 0.95 0.50 1x50A12 TYR 123 H 0.21 0.58 0.41 -0.55 8.29 8.93 1x50A12 TYR 123 HA 0.01 0.22 1.09 -0.75 4.56 5.13 1x50A12 TYR 123 HB2 0.04 0.09 0.16 -0.04 3.06 3.30 1x50A12 TYR 123 HB3 0.05 -0.17 -0.01 -0.04 2.98 2.81 1x50A12 TYR 123 HD2 0.04 0.07 -0.19 -0.04 7.15 7.03 1x50A12 TYR 123 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 1x50A12 ALA 124 H 0.14 0.64 0.31 -0.55 8.40 8.95 1x50A12 ALA 124 HA 0.17 0.41 1.08 -0.75 4.34 5.25 1x50A12 ALA 124 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1x50A12 ASN 125 H 0.14 0.55 0.26 -0.55 8.53 8.92 1x50A12 ASN 125 HA 0.08 0.01 0.36 -0.75 4.76 4.46 1x50A12 ASN 125 HB2 0.11 0.18 0.20 -0.04 2.88 3.33 1x50A12 ASN 125 HB3 0.08 0.01 0.16 -0.04 2.79 3.00 1x50A12 ASN 125 HD21 0.19 -0.02 0.03 -0.04 7.03 7.18 1x50A12 ASN 125 HD22 0.12 0.03 0.07 -0.04 7.74 7.92 1x50A12 GLY 126 H 0.13 0.00 -0.23 -0.55 8.43 7.78 1x50A12 GLY 126 HA2 0.12 -0.02 0.22 -0.51 4.01 3.82 1x50A12 GLY 126 HA3 0.07 0.15 0.53 -0.51 4.01 4.25 1x50A12 GLN 127 H 0.20 -0.10 -0.17 -0.55 8.47 7.84 1x50A12 GLN 127 HA 0.10 0.12 0.70 -0.75 4.36 4.52 1x50A12 GLN 127 HB2 0.15 0.10 0.00 -0.04 2.15 2.37 1x50A12 GLN 127 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 1x50A12 GLN 127 HG2 0.04 0.01 -1.00 -0.04 2.40 1.42 1x50A12 GLN 127 HG3 -0.09 -0.01 -0.13 -0.04 2.39 2.11 1x50A12 GLN 127 HE21 -0.09 -0.01 -0.03 -0.04 6.97 6.80 1x50A12 GLN 127 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 1x50A12 HIS 128 H 0.07 0.17 0.09 -0.55 8.41 8.20 1x50A12 HIS 128 HA -0.62 0.11 0.51 -0.75 4.63 3.88 1x50A12 HIS 128 HB2 -0.24 -0.01 0.10 -0.04 3.26 3.06 1x50A12 HIS 128 HB3 -0.11 0.01 0.18 -0.04 3.20 3.23 1x50A12 HIS 128 HD2 -0.55 0.00 -0.07 -0.04 6.97 6.30 1x50A12 HIS 128 HE1 -0.01 -0.02 -0.14 -0.04 7.75 7.53 1x50A12 LEU 129 H -0.34 0.44 0.52 -0.55 8.37 8.43 1x50A12 LEU 129 HA -0.08 0.04 0.51 -0.75 4.35 4.06 1x50A12 LEU 129 HB2 -0.18 -0.03 -0.05 -0.04 1.64 1.35 1x50A12 LEU 129 HB3 -0.52 -0.12 0.11 -0.04 1.64 1.06 1x50A12 LEU 129 HG 0.05 -0.02 -0.05 -0.04 1.64 1.59 1x50A12 LEU 129 HD13 -0.36 0.02 0.09 -0.04 0.93 0.64 1x50A12 LEU 129 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.88 1x50A12 PHE 130 H -0.68 0.21 0.23 -0.55 8.34 7.55 1x50A12 PHE 130 HA -0.31 0.13 0.52 -0.75 4.62 4.22 1x50A12 PHE 130 HB2 -0.05 0.07 0.26 -0.04 3.15 3.39 1x50A12 PHE 130 HB3 -0.09 0.10 0.00 -0.04 3.06 3.04 1x50A12 PHE 130 HD2 0.01 0.05 -0.44 -0.04 7.28 6.86 1x50A12 PHE 130 HE2 0.09 -0.05 -0.19 -0.04 7.38 7.19 1x50A12 PHE 130 HZ 0.05 -0.04 -0.13 -0.04 7.32 7.16 1x50A12 ASP 131 H 0.27 0.23 0.20 -0.55 8.40 8.55 1x50A12 ASP 131 HA 0.21 0.28 1.05 -0.75 4.63 5.41 1x50A12 ASP 131 HB2 0.10 -0.03 -0.02 -0.04 2.71 2.72 1x50A12 ASP 131 HB3 0.21 0.03 0.01 -0.04 2.70 2.90 1x50A12 PHE 132 H 0.23 0.34 0.16 -0.55 8.34 8.52 1x50A12 PHE 132 HA 0.04 0.21 0.96 -0.75 4.62 5.08 1x50A12 PHE 132 HB2 0.13 0.05 -0.04 -0.04 3.15 3.26 1x50A12 PHE 132 HB3 0.12 -0.08 0.07 -0.04 3.06 3.13 1x50A12 PHE 132 HD2 -0.39 -0.02 -0.10 -0.04 7.28 6.73 1x50A12 PHE 132 HE2 -0.60 0.01 -0.02 -0.04 7.38 6.73 1x50A12 PHE 132 HZ -0.19 -0.09 -0.05 -0.04 7.32 6.95 1x50A12 ALA 133 H 0.06 0.19 0.04 -0.55 8.40 8.15 1x50A12 ALA 133 HA -0.34 0.04 0.44 -0.75 4.34 3.74 1x50A12 ALA 133 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1x50A12 HIS 134 H -0.46 0.21 0.19 -0.55 8.41 7.80 1x50A12 HIS 134 HA -0.67 -0.02 0.37 -0.75 4.63 3.56 1x50A12 HIS 134 HB2 -0.25 0.05 0.13 -0.04 3.26 3.15 1x50A12 HIS 134 HB3 -0.27 -0.02 -0.13 -0.04 3.20 2.73 1x50A12 HIS 134 HD2 -0.76 -0.05 -0.09 -0.04 6.97 6.03 1x50A12 HIS 134 HE1 -0.20 -0.32 -1.07 -0.04 7.75 6.11 1x50A12 ARG 135 H 0.17 0.13 0.22 -0.55 8.46 8.42 1x50A12 ARG 135 HA 0.07 0.18 0.74 -0.75 4.34 4.57 1x50A12 ARG 135 HB2 0.23 0.10 0.21 -0.04 1.90 2.40 1x50A12 ARG 135 HB3 0.11 -0.03 -0.02 -0.04 1.80 1.82 1x50A12 ARG 135 HG2 0.10 -0.03 -0.03 -0.04 1.67 1.67 1x50A12 ARG 135 HG3 0.19 0.16 -0.13 -0.04 1.67 1.85 1x50A12 ARG 135 HD2 0.16 0.10 -0.07 -0.04 3.22 3.37 1x50A12 ARG 135 HD3 0.12 -0.09 -0.01 -0.04 3.22 3.20 1x50A12 LEU 136 H 0.16 0.13 0.11 -0.55 8.37 8.23 1x50A12 LEU 136 HA 0.07 0.16 0.76 -0.75 4.35 4.59 1x50A12 LEU 136 HB2 0.07 0.12 -0.02 -0.04 1.64 1.76 1x50A12 LEU 136 HB3 0.14 0.00 0.14 -0.04 1.64 1.87 1x50A12 LEU 136 HG 0.09 -0.30 -0.37 -0.04 1.64 1.01 1x50A12 LEU 136 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1x50A12 LEU 136 HD23 0.07 0.03 -0.24 -0.04 0.89 0.71 1x50A12 SER 137 H 0.06 0.31 0.13 -0.55 8.46 8.41 1x50A12 SER 137 HA 0.10 0.13 0.30 -0.75 4.49 4.26 1x50A12 SER 137 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 1x50A12 SER 137 HB3 0.04 0.09 0.12 -0.04 3.93 4.14 1x50A12 ALA 138 H 0.07 0.05 -0.44 -0.55 8.40 7.54 1x50A12 ALA 138 HA -0.01 0.19 0.56 -0.75 4.34 4.32 1x50A12 ALA 138 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1x50A12 PHE 139 H 0.34 0.48 -0.81 -0.55 8.34 7.80 1x50A12 PHE 139 HA 0.05 -0.06 0.35 -0.75 4.62 4.21 1x50A12 PHE 139 HB2 0.07 -0.06 0.05 -0.04 3.15 3.16 1x50A12 PHE 139 HB3 0.01 0.23 0.12 -0.04 3.06 3.39 1x50A12 PHE 139 HD2 0.05 0.05 -0.09 -0.04 7.28 7.25 1x50A12 PHE 139 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.22 1x50A12 PHE 139 HZ -0.04 -0.05 -0.01 -0.04 7.32 7.18 1x50A12 GLN 140 H -1.08 0.15 -0.33 -0.55 8.47 6.66 1x50A12 GLN 140 HA -0.59 0.33 0.42 -0.75 4.36 3.77 1x50A12 GLN 140 HB2 -0.30 0.06 0.01 -0.04 2.15 1.87 1x50A12 GLN 140 HB3 -0.83 0.00 0.10 -0.04 2.02 1.26 1x50A12 GLN 140 HG2 -0.30 -0.18 -0.03 -0.04 2.40 1.84 1x50A12 GLN 140 HG3 -0.18 0.03 -0.13 -0.04 2.39 2.06 1x50A12 GLN 140 HE21 -0.10 0.02 0.09 -0.04 6.97 6.94 1x50A12 GLN 140 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 1x50A12 ARG 141 H -0.15 0.39 -0.35 -0.55 8.46 7.80 1x50A12 ARG 141 HA -0.05 0.08 0.40 -0.75 4.34 4.02 1x50A12 ARG 141 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1x50A12 ARG 141 HB3 -0.02 -0.15 0.07 -0.04 1.80 1.66 1x50A12 ARG 141 HG2 -0.05 0.03 0.04 -0.04 1.67 1.64 1x50A12 ARG 141 HG3 -0.06 0.02 0.14 -0.04 1.67 1.73 1x50A12 ARG 141 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.20 1x50A12 ARG 141 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.15 1x50A12 VAL 142 H 0.01 0.32 -0.19 -0.55 8.24 7.83 1x50A12 VAL 142 HA 0.07 -0.19 0.32 -0.75 4.13 3.58 1x50A12 VAL 142 HB 0.16 0.17 0.22 -0.04 2.12 2.64 1x50A12 VAL 142 HG13 0.24 0.03 -0.17 -0.04 0.97 1.03 1x50A12 VAL 142 HG23 0.12 -0.04 0.09 -0.04 0.95 1.08 1x50A12 ASP 143 H 0.06 -0.16 0.47 -0.55 8.40 8.22 1x50A12 ASP 143 HA 0.09 0.16 0.91 -0.75 4.63 5.04 1x50A12 ASP 143 HB2 0.04 0.32 0.34 -0.04 2.71 3.36 1x50A12 ASP 143 HB3 0.03 0.16 -0.02 -0.04 2.70 2.83 1x50A12 THR 144 H 0.11 0.34 0.07 -0.55 8.28 8.26 1x50A12 THR 144 HA 0.04 0.14 0.85 -0.75 4.39 4.67 1x50A12 THR 144 HB 0.04 -0.06 -0.18 -0.04 4.32 4.07 1x50A12 THR 144 HG23 0.03 0.02 -0.23 -0.04 1.22 0.99 1x50A12 LEU 145 H 0.03 0.64 0.16 -0.55 8.37 8.65 1x50A12 LEU 145 HA -0.27 0.17 1.09 -0.75 4.35 4.59 1x50A12 LEU 145 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.52 1x50A12 LEU 145 HB3 0.05 0.13 0.17 -0.04 1.64 1.95 1x50A12 LEU 145 HG -0.03 -0.00 -0.30 -0.04 1.64 1.27 1x50A12 LEU 145 HD13 -0.60 0.01 -0.14 -0.04 0.93 0.16 1x50A12 LEU 145 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 1x50A12 GLU 146 H -0.18 0.54 0.33 -0.55 8.60 8.73 1x50A12 GLU 146 HA -0.14 0.40 1.10 -0.75 4.29 4.89 1x50A12 GLU 146 HB2 -0.12 -0.03 -0.07 -0.04 2.09 1.84 1x50A12 GLU 146 HB3 0.21 -0.01 -0.10 -0.04 1.99 2.05 1x50A12 GLU 146 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1x50A12 GLU 146 HG3 -0.06 0.04 0.12 -0.04 2.34 2.40 1x50A12 ILE 147 H -0.22 0.34 0.16 -0.55 8.25 7.97 1x50A12 ILE 147 HA -0.02 0.28 1.09 -0.75 4.18 4.77 1x50A12 ILE 147 HB 0.01 -0.05 0.17 -0.04 1.89 1.99 1x50A12 ILE 147 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 1x50A12 ILE 147 HG13 -0.03 -0.02 -0.89 -0.04 1.21 0.23 1x50A12 ILE 147 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 1x50A12 ILE 147 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 1x50A12 GLN 148 H 0.00 0.45 0.28 -0.55 8.47 8.67 1x50A12 GLN 148 HA -0.04 0.19 0.98 -0.75 4.36 4.74 1x50A12 GLN 148 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.23 1x50A12 GLN 148 HB3 -0.05 0.02 0.00 -0.04 2.02 1.95 1x50A12 GLN 148 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 1x50A12 GLN 148 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 1x50A12 GLN 148 HE21 0.00 0.24 -0.00 -0.04 6.97 7.17 1x50A12 GLN 148 HE22 -0.04 -0.02 -0.18 -0.04 7.69 7.42 1x50A12 GLY 149 H 0.01 0.18 0.18 -0.55 8.43 8.26 1x50A12 GLY 149 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1x50A12 GLY 149 HA3 0.08 0.13 1.03 -0.51 4.01 4.73 1x50A12 ASP 150 H 0.10 0.43 -0.09 -0.55 8.40 8.30 1x50A12 ASP 150 HA 0.03 0.23 0.91 -0.75 4.63 5.04 1x50A12 ASP 150 HB2 0.05 -0.06 -0.00 -0.04 2.71 2.66 1x50A12 ASP 150 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1x50A12 VAL 151 H 0.01 0.35 -0.04 -0.55 8.24 8.01 1x50A12 VAL 151 HA -0.07 0.14 0.58 -0.75 4.13 4.03 1x50A12 VAL 151 HB -0.51 0.02 -0.31 -0.04 2.12 1.28 1x50A12 VAL 151 HG13 -0.10 0.00 -0.32 -0.04 0.97 0.51 1x50A12 VAL 151 HG23 -0.36 -0.04 -0.25 -0.04 0.95 0.26 1x50A12 THR 152 H -0.01 0.26 0.03 -0.55 8.28 8.01 1x50A12 THR 152 HA 0.01 0.22 0.93 -0.75 4.39 4.80 1x50A12 THR 152 HB 0.23 -0.04 0.28 -0.04 4.32 4.75 1x50A12 THR 152 HG23 0.06 0.02 -0.09 -0.04 1.22 1.18 1x50A12 LEU 153 H -0.05 0.30 -0.01 -0.55 8.37 8.05 1x50A12 LEU 153 HA -0.14 -0.03 0.54 -0.75 4.35 3.97 1x50A12 LEU 153 HB2 -0.13 0.33 0.03 -0.04 1.64 1.83 1x50A12 LEU 153 HB3 -0.23 -0.05 -0.09 -0.04 1.64 1.22 1x50A12 LEU 153 HG -0.12 -0.06 -0.18 -0.04 1.64 1.24 1x50A12 LEU 153 HD13 -0.17 0.06 -0.08 -0.04 0.93 0.69 1x50A12 LEU 153 HD23 -0.18 -0.02 -0.19 -0.04 0.89 0.46 1x50A12 SER 154 H -0.13 0.52 0.50 -0.55 8.46 8.80 1x50A12 SER 154 HA -0.04 0.16 1.02 -0.75 4.49 4.87 1x50A12 SER 154 HB2 0.00 0.01 -0.06 -0.04 3.95 3.87 1x50A12 SER 154 HB3 -0.06 0.03 0.05 -0.04 3.93 3.92 1x50A12 TYR 155 H -0.12 0.51 0.39 -0.55 8.29 8.52 1x50A12 TYR 155 HA -0.48 0.24 0.72 -0.75 4.56 4.28 1x50A12 TYR 155 HB2 -0.63 0.08 -0.06 -0.04 3.06 2.41 1x50A12 TYR 155 HB3 -0.30 -0.07 0.12 -0.04 2.98 2.69 1x50A12 TYR 155 HD2 -0.98 -0.02 -0.13 -0.04 7.15 5.99 1x50A12 TYR 155 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 1x50A12 VAL 156 H -0.75 0.34 0.04 -0.55 8.24 7.31 1x50A12 VAL 156 HA -0.18 0.27 1.01 -0.75 4.13 4.48 1x50A12 VAL 156 HB -0.53 -0.02 0.08 -0.04 2.12 1.61 1x50A12 VAL 156 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.75 1x50A12 VAL 156 HG23 -0.41 0.00 -0.16 -0.04 0.95 0.34 1x50A12 GLN 157 H -0.05 0.27 0.23 -0.55 8.47 8.37 1x50A12 GLN 157 HA -0.12 0.17 1.02 -0.75 4.36 4.67 1x50A12 GLN 157 HB2 -0.02 0.01 0.03 -0.04 2.15 2.12 1x50A12 GLN 157 HB3 0.25 -0.01 0.11 -0.04 2.02 2.32 1x50A12 GLN 157 HG2 0.10 -0.04 -0.25 -0.04 2.40 2.17 1x50A12 GLN 157 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.37 1x50A12 GLN 157 HE21 0.08 0.04 0.00 -0.04 6.97 7.06 1x50A12 GLN 157 HE22 0.14 0.01 -0.00 -0.04 7.69 7.79 1x50A12 ILE 158 H 0.03 0.21 0.10 -0.55 8.25 8.04 1x50A12 ILE 158 HA 0.07 0.15 1.00 -0.75 4.18 4.66 1x50A12 ILE 158 HB 0.06 0.03 0.19 -0.04 1.89 2.14 1x50A12 ILE 158 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 1x50A12 ILE 158 HG13 0.08 -0.07 -0.33 -0.04 1.21 0.84 1x50A12 ILE 158 HG23 0.08 0.01 -0.08 -0.04 0.93 0.89 1x50A12 ILE 158 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 1x50A12 SER 159 H 0.06 0.31 0.14 -0.55 8.46 8.42 1x50A12 SER 159 HA 0.04 -0.04 0.39 -0.75 4.49 4.13 1x50A12 SER 159 HB2 0.04 -0.04 0.13 -0.04 3.95 4.03 1x50A12 SER 159 HB3 0.03 -0.02 0.25 -0.04 3.93 4.14 1x50A12 GLY 160 H 0.03 0.05 0.22 -0.55 8.43 8.19 1x50A12 GLY 160 HA2 0.03 0.23 0.97 -0.51 4.01 4.73 1x50A12 GLY 160 HA3 0.03 0.02 0.35 -0.51 4.01 3.90 1x50A12 PRO 161 HA 0.02 0.11 0.51 -0.51 4.44 4.56 1x50A12 PRO 161 HB2 0.02 -0.02 0.15 -0.04 2.28 2.38 1x50A12 PRO 161 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1x50A12 PRO 161 HG2 0.02 0.01 0.18 -0.04 2.03 2.19 1x50A12 PRO 161 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1x50A12 PRO 161 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1x50A12 PRO 161 HD3 0.03 0.17 0.20 -0.04 3.65 4.00 1x50A12 SER 162 H 0.01 0.41 0.36 -0.55 8.46 8.70 1x50A12 SER 162 HA 0.01 0.03 0.54 -0.75 4.49 4.31 1x50A12 SER 162 HB2 0.01 0.08 -0.40 -0.04 3.95 3.60 1x50A12 SER 162 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.76 1x50A12 SER 163 H 0.01 0.14 0.15 -0.55 8.46 8.21 1x50A12 SER 163 HA 0.00 0.14 0.81 -0.75 4.49 4.69 1x50A12 SER 163 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 1x50A12 SER 163 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1x50A12 GLY 164 H -0.00 0.12 0.08 -0.55 8.43 8.08 1x50A12 GLY 164 HA2 0.00 0.07 0.18 -0.51 4.01 3.75 1x50A12 GLY 164 HA3 0.00 0.16 0.26 -0.51 4.01 3.92