============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 131.839 14.367 -2.274 -99.200 -91.000 TYR 9 0.840 135.027 15.088 3.200 -99.200 -91.000 PHE 25 1.000 147.831 3.663 5.966 -99.200 -91.000 PHE 26 1.000 147.711 -2.015 -1.323 -99.200 -91.000 PHE 28 1.000 150.415 -7.053 -0.741 -99.200 -91.000 PHE 29 1.000 147.278 -11.682 5.186 -99.200 -91.000 HIS 32 0.900 135.937 -4.126 -0.084 -99.200 -91.000 TYR 34 0.840 142.069 -10.387 -7.405 -99.200 -91.000 PHE 36 1.000 139.646 0.107 -3.285 -99.200 -91.000 HIS 41 0.900 141.208 -2.746 -13.651 -99.200 -91.000 TYR 59 0.840 154.047 4.152 2.800 -99.200 -91.000 HIS 60 0.900 150.888 -4.712 4.189 -99.200 -91.000 PHE 63 1.000 144.504 -2.573 10.562 -99.200 -91.000 TRP 76 1.040 153.905 -0.923 -0.090 -99.200 -91.000 TRP6 76 1.020 152.825 -1.857 -2.012 -99.200 -91.000 PHE 93 1.000 148.145 -8.068 -4.233 -99.200 -91.000 PHE 112 1.000 159.465 -10.039 -0.921 -99.200 -91.000 TYR 122 0.840 162.806 -10.112 2.235 -99.200 -91.000 TRP 126 1.040 165.030 -5.312 7.147 -99.200 -91.000 TRP6 126 1.020 165.501 -7.020 8.759 -99.200 -91.000 PHE 129 1.000 171.735 3.486 6.049 -99.200 -91.000 PHE 154 1.000 144.105 7.654 7.203 -99.200 -91.000 TYR 159 0.840 139.769 17.581 5.573 -99.200 -91.000 PHE 174 1.000 133.844 2.244 -3.486 -99.200 -91.000 TYR 178 0.840 138.184 5.776 -3.987 -99.200 -91.000 TYR 184 0.840 136.309 18.495 -2.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a23A1 ALA 1 HA -0.08 -0.06 0.15 -0.75 4.34 3.60 1a23A1 ALA 1 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.22 1a23A1 GLN 2 H -0.20 0.23 -0.10 -0.55 8.47 7.86 1a23A1 GLN 2 HA -0.31 0.11 0.89 -0.75 4.36 4.30 1a23A1 GLN 2 HB2 -0.36 0.00 0.07 -0.04 2.15 1.82 1a23A1 GLN 2 HB3 -1.05 0.02 0.12 -0.04 2.02 1.07 1a23A1 GLN 2 HG2 -0.27 -0.04 0.03 -0.04 2.40 2.07 1a23A1 GLN 2 HG3 -0.18 0.11 -0.11 -0.04 2.39 2.17 1a23A1 GLN 2 HE21 -0.15 0.01 -0.07 -0.04 6.97 6.71 1a23A1 GLN 2 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.51 1a23A1 TYR 3 H -0.04 0.18 -0.14 -0.55 8.29 7.74 1a23A1 TYR 3 HA 0.17 -0.26 0.39 -0.75 4.56 4.10 1a23A1 TYR 3 HB2 0.19 0.11 0.26 -0.04 3.06 3.57 1a23A1 TYR 3 HB3 0.24 -0.10 0.07 -0.04 2.98 3.15 1a23A1 TYR 3 HD2 -0.06 -0.04 -0.03 -0.04 7.15 6.97 1a23A1 TYR 3 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.69 1a23A1 GLU 4 H 0.18 -0.06 0.01 -0.55 8.60 8.18 1a23A1 GLU 4 HA 0.12 0.30 0.81 -0.75 4.29 4.76 1a23A1 GLU 4 HB2 0.05 -0.06 0.01 -0.04 2.09 2.05 1a23A1 GLU 4 HB3 0.04 0.08 0.16 -0.04 1.99 2.23 1a23A1 GLU 4 HG2 0.03 0.11 -0.06 -0.04 2.34 2.38 1a23A1 GLU 4 HG3 0.02 -0.12 -0.41 -0.04 2.34 1.78 1a23A1 ASP 5 H 0.14 0.14 -0.19 -0.55 8.40 7.94 1a23A1 ASP 5 HA -0.44 0.19 0.44 -0.75 4.63 4.07 1a23A1 ASP 5 HB2 -0.01 -0.03 -0.29 -0.04 2.71 2.34 1a23A1 ASP 5 HB3 -0.05 0.06 0.24 -0.04 2.70 2.91 1a23A1 GLY 6 H -0.20 0.37 -0.16 -0.55 8.43 7.89 1a23A1 GLY 6 HA2 -0.05 -0.00 0.14 -0.51 4.01 3.59 1a23A1 GLY 6 HA3 -0.03 0.29 0.75 -0.51 4.01 4.51 1a23A1 LYS 7 H 0.05 -0.04 -0.44 -0.55 8.42 7.43 1a23A1 LYS 7 HA 0.05 0.23 0.51 -0.75 4.32 4.35 1a23A1 LYS 7 HB2 0.08 0.06 -0.01 -0.04 1.87 1.96 1a23A1 LYS 7 HB3 0.14 -0.24 0.14 -0.04 1.79 1.79 1a23A1 LYS 7 HG2 0.07 0.00 -0.05 -0.04 1.46 1.44 1a23A1 LYS 7 HG3 0.06 0.08 -0.00 -0.04 1.46 1.55 1a23A1 LYS 7 HD2 0.03 0.05 -0.05 -0.04 1.69 1.68 1a23A1 LYS 7 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.60 1a23A1 LYS 7 HE2 0.02 0.06 -0.03 -0.04 2.99 2.99 1a23A1 LYS 7 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1a23A1 GLN 8 H 0.24 -0.11 0.09 -0.55 8.47 8.14 1a23A1 GLN 8 HA 0.08 0.28 0.75 -0.75 4.36 4.72 1a23A1 GLN 8 HB2 0.27 -0.00 0.03 -0.04 2.15 2.41 1a23A1 GLN 8 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1a23A1 GLN 8 HG2 0.15 0.05 -0.19 -0.04 2.40 2.36 1a23A1 GLN 8 HG3 0.37 -0.13 0.04 -0.04 2.39 2.63 1a23A1 GLN 8 HE21 0.11 0.01 -0.01 -0.04 6.97 7.04 1a23A1 GLN 8 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.74 1a23A1 TYR 9 H 0.29 -0.17 -0.10 -0.55 8.29 7.77 1a23A1 TYR 9 HA -0.00 0.33 0.65 -0.75 4.56 4.79 1a23A1 TYR 9 HB2 0.02 0.13 -0.26 -0.04 3.06 2.91 1a23A1 TYR 9 HB3 -0.08 -0.01 -0.37 -0.04 2.98 2.48 1a23A1 TYR 9 HD2 0.17 -0.12 -0.07 -0.04 7.15 7.10 1a23A1 TYR 9 HE2 0.17 -0.00 -0.08 -0.04 6.85 6.90 1a23A1 THR 10 H 0.01 0.51 0.12 -0.55 8.28 8.37 1a23A1 THR 10 HA -0.20 0.03 0.78 -0.75 4.39 4.24 1a23A1 THR 10 HB -0.04 -0.03 0.00 -0.04 4.32 4.20 1a23A1 THR 10 HG23 0.00 0.04 -0.04 -0.04 1.22 1.19 1a23A1 THR 11 H -0.15 0.11 0.14 -0.55 8.28 7.84 1a23A1 THR 11 HA -0.33 0.18 0.92 -0.75 4.39 4.40 1a23A1 THR 11 HB -0.17 -0.03 0.06 -0.04 4.32 4.14 1a23A1 THR 11 HG23 -0.43 0.11 0.09 -0.04 1.22 0.94 1a23A1 LEU 12 H -0.20 0.38 0.15 -0.55 8.37 8.16 1a23A1 LEU 12 HA -0.06 0.07 0.54 -0.75 4.35 4.15 1a23A1 LEU 12 HB2 -0.10 0.07 -0.24 -0.04 1.64 1.32 1a23A1 LEU 12 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 1a23A1 LEU 12 HG 0.02 -0.06 -0.15 -0.04 1.64 1.40 1a23A1 LEU 12 HD13 0.01 -0.00 -0.34 -0.04 0.93 0.55 1a23A1 LEU 12 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1a23A1 GLU 13 H -0.07 0.13 0.13 -0.55 8.60 8.25 1a23A1 GLU 13 HA -0.06 0.12 0.53 -0.75 4.29 4.13 1a23A1 GLU 13 HB2 -0.05 0.01 0.04 -0.04 2.09 2.05 1a23A1 GLU 13 HB3 -0.04 -0.00 0.09 -0.04 1.99 1.99 1a23A1 GLU 13 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 1a23A1 GLU 13 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1a23A1 LYS 14 H -0.09 -0.02 -0.20 -0.55 8.42 7.56 1a23A1 LYS 14 HA -0.06 0.21 0.87 -0.75 4.32 4.58 1a23A1 LYS 14 HB2 -0.10 0.04 0.14 -0.04 1.87 1.91 1a23A1 LYS 14 HB3 -0.07 0.06 0.04 -0.04 1.79 1.78 1a23A1 LYS 14 HG2 -0.05 0.09 -0.31 -0.04 1.46 1.14 1a23A1 LYS 14 HG3 -0.07 -0.14 -0.12 -0.04 1.46 1.09 1a23A1 LYS 14 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1a23A1 LYS 14 HD3 -0.06 0.05 -0.02 -0.04 1.68 1.62 1a23A1 LYS 14 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1a23A1 LYS 14 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.81 1a23A1 PRO 15 HA -0.06 0.16 0.48 -0.51 4.44 4.51 1a23A1 PRO 15 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1a23A1 PRO 15 HB3 -0.04 0.00 0.15 -0.04 2.02 2.09 1a23A1 PRO 15 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.96 1a23A1 PRO 15 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1a23A1 PRO 15 HD2 -0.04 0.06 0.20 -0.04 3.68 3.85 1a23A1 PRO 15 HD3 -0.05 0.24 -0.13 -0.04 3.65 3.66 1a23A1 VAL 16 H -0.03 0.67 0.31 -0.55 8.24 8.64 1a23A1 VAL 16 HA -0.03 0.15 0.90 -0.75 4.13 4.39 1a23A1 VAL 16 HB -0.05 -0.10 0.11 -0.04 2.12 2.05 1a23A1 VAL 16 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.72 1a23A1 VAL 16 HG23 -0.08 0.02 -0.33 -0.04 0.95 0.52 1a23A1 ALA 17 H -0.01 0.19 0.04 -0.55 8.40 8.07 1a23A1 ALA 17 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1a23A1 ALA 17 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1a23A1 GLY 18 H 0.01 0.17 0.20 -0.55 8.43 8.26 1a23A1 GLY 18 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1a23A1 GLY 18 HA3 0.00 0.10 0.62 -0.51 4.01 4.22 1a23A1 ALA 19 H -0.00 0.49 -0.47 -0.55 8.40 7.87 1a23A1 ALA 19 HA -0.02 -0.02 0.21 -0.75 4.34 3.76 1a23A1 ALA 19 HB3 0.01 0.04 -0.28 -0.04 1.41 1.13 1a23A1 PRO 20 HA 0.01 0.14 0.60 -0.51 4.44 4.67 1a23A1 PRO 20 HB2 0.01 0.00 -0.06 -0.04 2.28 2.20 1a23A1 PRO 20 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1a23A1 PRO 20 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.05 1a23A1 PRO 20 HG3 -0.10 0.05 0.07 -0.04 2.03 2.01 1a23A1 PRO 20 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 1a23A1 PRO 20 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1a23A1 GLN 21 H 0.01 0.17 0.30 -0.55 8.47 8.41 1a23A1 GLN 21 HA 0.00 0.02 0.47 -0.75 4.36 4.10 1a23A1 GLN 21 HB2 -0.00 -0.10 0.15 -0.04 2.15 2.16 1a23A1 GLN 21 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 1a23A1 GLN 21 HG2 -0.00 0.00 0.20 -0.04 2.40 2.56 1a23A1 GLN 21 HG3 -0.00 -0.09 0.30 -0.04 2.39 2.55 1a23A1 GLN 21 HE21 -0.01 -0.07 0.12 -0.04 6.97 6.97 1a23A1 GLN 21 HE22 -0.02 0.03 0.11 -0.04 7.69 7.77 1a23A1 VAL 22 H 0.01 0.22 -0.56 -0.55 8.24 7.36 1a23A1 VAL 22 HA 0.01 0.09 0.49 -0.75 4.13 3.96 1a23A1 VAL 22 HB 0.01 -0.05 -0.10 -0.04 2.12 1.94 1a23A1 VAL 22 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1a23A1 VAL 22 HG23 -0.03 -0.00 -0.30 -0.04 0.95 0.58 1a23A1 LEU 23 H 0.06 1.04 0.28 -0.55 8.37 9.20 1a23A1 LEU 23 HA -0.05 0.04 0.67 -0.75 4.35 4.25 1a23A1 LEU 23 HB2 0.09 0.15 0.28 -0.04 1.64 2.12 1a23A1 LEU 23 HB3 0.22 -0.16 0.20 -0.04 1.64 1.86 1a23A1 LEU 23 HG -0.12 0.01 0.06 -0.04 1.64 1.56 1a23A1 LEU 23 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1a23A1 LEU 23 HD23 -0.41 0.01 -0.07 -0.04 0.89 0.38 1a23A1 GLU 24 H -0.06 0.88 0.48 -0.55 8.60 9.35 1a23A1 GLU 24 HA -0.02 0.12 0.93 -0.75 4.29 4.56 1a23A1 GLU 24 HB2 0.02 0.29 0.17 -0.04 2.09 2.53 1a23A1 GLU 24 HB3 -0.02 -0.16 0.07 -0.04 1.99 1.84 1a23A1 GLU 24 HG2 0.08 -0.02 0.00 -0.04 2.34 2.36 1a23A1 GLU 24 HG3 0.09 0.03 -0.09 -0.04 2.34 2.33 1a23A1 PHE 25 H 0.10 0.68 0.37 -0.55 8.34 8.95 1a23A1 PHE 25 HA 0.11 0.29 0.92 -0.75 4.62 5.19 1a23A1 PHE 25 HB2 -0.01 0.16 0.15 -0.04 3.15 3.41 1a23A1 PHE 25 HB3 0.03 -0.13 -0.07 -0.04 3.06 2.85 1a23A1 PHE 25 HD2 0.14 -0.00 -0.32 -0.04 7.28 7.06 1a23A1 PHE 25 HE2 0.23 0.04 -0.23 -0.04 7.38 7.38 1a23A1 PHE 25 HZ 0.02 0.03 -0.71 -0.04 7.32 6.62 1a23A1 PHE 26 H 0.21 0.70 0.27 -0.55 8.34 8.97 1a23A1 PHE 26 HA -0.05 -0.02 0.67 -0.75 4.62 4.46 1a23A1 PHE 26 HB2 -0.05 -0.06 0.06 -0.04 3.15 3.06 1a23A1 PHE 26 HB3 -0.03 0.07 -0.35 -0.04 3.06 2.70 1a23A1 PHE 26 HD2 -0.09 0.04 -0.11 -0.04 7.28 7.09 1a23A1 PHE 26 HE2 -0.31 0.03 -0.21 -0.04 7.38 6.84 1a23A1 PHE 26 HZ -0.15 0.00 -0.13 -0.04 7.32 7.00 1a23A1 SER 27 H -0.12 0.12 0.17 -0.55 8.46 8.08 1a23A1 SER 27 HA -0.93 0.24 0.88 -0.75 4.49 3.93 1a23A1 SER 27 HB2 -0.03 0.04 -0.05 -0.04 3.95 3.87 1a23A1 SER 27 HB3 -0.54 0.03 -0.03 -0.04 3.93 3.35 1a23A1 PHE 28 H 0.07 0.21 0.01 -0.55 8.34 8.07 1a23A1 PHE 28 HA -0.39 0.13 0.61 -0.75 4.62 4.21 1a23A1 PHE 28 HB2 0.11 0.01 0.12 -0.04 3.15 3.34 1a23A1 PHE 28 HB3 -0.07 0.07 -0.00 -0.04 3.06 3.02 1a23A1 PHE 28 HD2 -0.11 -0.01 -0.34 -0.04 7.28 6.78 1a23A1 PHE 28 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.21 1a23A1 PHE 28 HZ 0.90 0.02 -0.10 -0.04 7.32 8.09 1a23A1 PHE 29 H 0.13 0.17 -0.60 -0.55 8.34 7.50 1a23A1 PHE 29 HA 0.01 0.24 0.59 -0.75 4.62 4.70 1a23A1 PHE 29 HB2 -0.06 -0.17 -0.20 -0.04 3.15 2.67 1a23A1 PHE 29 HB3 -0.06 0.04 0.07 -0.04 3.06 3.06 1a23A1 PHE 29 HD2 0.01 -0.15 -0.18 -0.04 7.28 6.92 1a23A1 PHE 29 HE2 0.03 -0.04 0.02 -0.04 7.38 7.34 1a23A1 PHE 29 HZ 0.02 0.05 0.00 -0.04 7.32 7.36 1a23A1 CYS 30 H 0.05 0.03 0.14 -0.55 8.50 8.16 1a23A1 CYS 30 HA 0.04 0.36 0.94 -0.75 4.58 5.16 1a23A1 CYS 30 HB2 0.04 -0.05 0.13 -0.04 2.97 3.04 1a23A1 CYS 30 HB3 0.07 -0.21 0.08 -0.04 2.97 2.87 1a23A1 PRO 31 HA -0.03 0.18 0.51 -0.51 4.44 4.59 1a23A1 PRO 31 HB2 -0.15 0.05 0.02 -0.04 2.28 2.16 1a23A1 PRO 31 HB3 -0.05 0.10 0.11 -0.04 2.02 2.14 1a23A1 PRO 31 HG2 0.09 0.05 0.12 -0.04 2.03 2.25 1a23A1 PRO 31 HG3 0.02 0.13 0.11 -0.04 2.03 2.25 1a23A1 PRO 31 HD2 0.12 0.07 0.26 -0.04 3.68 4.09 1a23A1 PRO 31 HD3 0.04 0.26 0.25 -0.04 3.65 4.17 1a23A1 HIS 32 H 0.15 0.19 -0.00 -0.55 8.41 8.20 1a23A1 HIS 32 HA 0.07 0.10 0.46 -0.75 4.63 4.50 1a23A1 HIS 32 HB2 -0.12 -0.00 0.09 -0.04 3.26 3.19 1a23A1 HIS 32 HB3 -0.19 0.02 -0.04 -0.04 3.20 2.95 1a23A1 HIS 32 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.89 1a23A1 HIS 32 HE1 -0.01 0.05 0.00 -0.04 7.75 7.75 1a23A1 CYS 33 H 0.10 0.01 -0.31 -0.55 8.50 7.75 1a23A1 CYS 33 HA 0.19 0.04 0.28 -0.75 4.58 4.34 1a23A1 CYS 33 HB2 0.05 -0.03 0.24 -0.04 2.97 3.19 1a23A1 CYS 33 HB3 0.02 0.30 0.11 -0.04 2.97 3.37 1a23A1 TYR 34 H 0.15 0.27 -0.31 -0.55 8.29 7.86 1a23A1 TYR 34 HA 0.13 0.08 0.38 -0.75 4.56 4.39 1a23A1 TYR 34 HB2 -0.00 0.06 0.04 -0.04 3.06 3.12 1a23A1 TYR 34 HB3 0.01 0.06 0.10 -0.04 2.98 3.12 1a23A1 TYR 34 HD2 0.08 -0.01 -0.30 -0.04 7.15 6.88 1a23A1 TYR 34 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 1a23A1 GLN 35 H 0.26 0.36 -0.03 -0.55 8.47 8.52 1a23A1 GLN 35 HA 0.21 -0.08 0.46 -0.75 4.36 4.20 1a23A1 GLN 35 HB2 0.05 0.11 0.22 -0.04 2.15 2.49 1a23A1 GLN 35 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 1a23A1 GLN 35 HG2 0.06 -0.04 0.09 -0.04 2.40 2.46 1a23A1 GLN 35 HG3 0.15 -0.02 0.10 -0.04 2.39 2.58 1a23A1 GLN 35 HE21 -0.09 -0.01 0.04 -0.04 6.97 6.87 1a23A1 GLN 35 HE22 -0.11 -0.00 0.01 -0.04 7.69 7.55 1a23A1 PHE 36 H 0.29 0.67 -0.65 -0.55 8.34 8.10 1a23A1 PHE 36 HA -0.02 -0.00 0.60 -0.75 4.62 4.44 1a23A1 PHE 36 HB2 0.08 0.16 -0.21 -0.04 3.15 3.14 1a23A1 PHE 36 HB3 0.00 0.03 -0.15 -0.04 3.06 2.90 1a23A1 PHE 36 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.08 1a23A1 PHE 36 HE2 -0.03 0.04 -0.08 -0.04 7.38 7.27 1a23A1 PHE 36 HZ 0.24 0.04 -0.07 -0.04 7.32 7.49 1a23A1 GLU 37 H 0.17 0.51 0.06 -0.55 8.60 8.80 1a23A1 GLU 37 HA 0.03 0.04 0.77 -0.75 4.29 4.38 1a23A1 GLU 37 HB2 0.20 0.07 0.05 -0.04 2.09 2.38 1a23A1 GLU 37 HB3 0.27 0.01 0.02 -0.04 1.99 2.25 1a23A1 GLU 37 HG2 0.04 -0.01 0.09 -0.04 2.34 2.41 1a23A1 GLU 37 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1a23A1 GLU 38 H 0.00 0.15 -0.11 -0.55 8.60 8.10 1a23A1 GLU 38 HA -0.07 0.21 0.87 -0.75 4.29 4.55 1a23A1 GLU 38 HB2 -1.01 0.08 -0.00 -0.04 2.09 1.12 1a23A1 GLU 38 HB3 -0.63 -0.01 -0.06 -0.04 1.99 1.24 1a23A1 GLU 38 HG2 -0.16 0.13 -0.48 -0.04 2.34 1.78 1a23A1 GLU 38 HG3 -0.69 -0.09 -0.10 -0.04 2.34 1.43 1a23A1 VAL 39 H 0.02 0.07 0.09 -0.55 8.24 7.86 1a23A1 VAL 39 HA -0.09 0.25 0.84 -0.75 4.13 4.38 1a23A1 VAL 39 HB 0.04 -0.11 0.27 -0.04 2.12 2.28 1a23A1 VAL 39 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1a23A1 VAL 39 HG23 0.23 -0.00 -0.14 -0.04 0.95 0.99 1a23A1 LEU 40 H -0.06 0.33 0.29 -0.55 8.37 8.38 1a23A1 LEU 40 HA -0.18 0.06 0.39 -0.75 4.35 3.87 1a23A1 LEU 40 HB2 -0.19 0.13 0.28 -0.04 1.64 1.82 1a23A1 LEU 40 HB3 -0.20 -0.02 0.14 -0.04 1.64 1.51 1a23A1 LEU 40 HG -0.08 -0.08 0.20 -0.04 1.64 1.64 1a23A1 LEU 40 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.76 1a23A1 LEU 40 HD23 -0.11 -0.00 0.06 -0.04 0.89 0.80 1a23A1 HIS 41 H 0.03 0.01 -0.67 -0.55 8.41 7.24 1a23A1 HIS 41 HA -0.10 -0.00 0.14 -0.75 4.63 3.91 1a23A1 HIS 41 HB2 -0.07 0.28 -0.10 -0.04 3.26 3.33 1a23A1 HIS 41 HB3 -0.07 -0.13 0.11 -0.04 3.20 3.08 1a23A1 HIS 41 HD2 -0.03 -0.04 -0.07 -0.04 6.97 6.78 1a23A1 HIS 41 HE1 -0.04 0.27 -0.02 -0.04 7.75 7.92 1a23A1 ILE 42 H -0.26 0.08 -0.49 -0.55 8.25 7.03 1a23A1 ILE 42 HA -0.27 0.10 0.33 -0.75 4.18 3.58 1a23A1 ILE 42 HB -1.23 -0.01 0.08 -0.04 1.89 0.69 1a23A1 ILE 42 HG12 -0.31 0.02 0.03 -0.04 1.49 1.19 1a23A1 ILE 42 HG13 -0.31 0.06 -0.03 -0.04 1.21 0.89 1a23A1 ILE 42 HG23 -1.08 0.01 -0.09 -0.04 0.93 -0.27 1a23A1 ILE 42 HD13 -0.55 -0.01 -0.00 -0.04 0.88 0.27 1a23A1 SER 43 H -0.19 0.19 -0.47 -0.55 8.46 7.44 1a23A1 SER 43 HA -0.07 0.14 0.52 -0.75 4.49 4.33 1a23A1 SER 43 HB2 -0.05 0.02 -0.04 -0.04 3.95 3.83 1a23A1 SER 43 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.83 1a23A1 ASP 44 H -0.07 0.06 -0.06 -0.55 8.40 7.79 1a23A1 ASP 44 HA -0.04 0.10 0.49 -0.75 4.63 4.43 1a23A1 ASP 44 HB2 -0.13 0.02 0.08 -0.04 2.71 2.65 1a23A1 ASP 44 HB3 -0.10 0.03 0.03 -0.04 2.70 2.62 1a23A1 ASN 45 H -0.04 0.71 -0.10 -0.55 8.53 8.55 1a23A1 ASN 45 HA -0.00 0.04 0.44 -0.75 4.76 4.48 1a23A1 ASN 45 HB2 0.00 0.10 0.03 -0.04 2.88 2.97 1a23A1 ASN 45 HB3 -0.05 -0.02 0.00 -0.04 2.79 2.68 1a23A1 ASN 45 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1a23A1 ASN 45 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1a23A1 VAL 46 H -0.03 0.27 -0.35 -0.55 8.24 7.58 1a23A1 VAL 46 HA 0.03 0.07 0.42 -0.75 4.13 3.90 1a23A1 VAL 46 HB 0.09 -0.00 -0.00 -0.04 2.12 2.16 1a23A1 VAL 46 HG13 0.09 -0.04 0.06 -0.04 0.97 1.04 1a23A1 VAL 46 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 1a23A1 LYS 47 H -0.00 0.22 -0.42 -0.55 8.42 7.67 1a23A1 LYS 47 HA 0.01 0.04 0.31 -0.75 4.32 3.93 1a23A1 LYS 47 HB2 -0.01 0.15 0.13 -0.04 1.87 2.10 1a23A1 LYS 47 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 1a23A1 LYS 47 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1a23A1 LYS 47 HG3 0.00 0.19 0.10 -0.04 1.46 1.71 1a23A1 LYS 47 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 1a23A1 LYS 47 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1a23A1 LYS 47 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1a23A1 LYS 47 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1a23A1 LYS 48 H -0.00 0.28 -0.46 -0.55 8.42 7.68 1a23A1 LYS 48 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1a23A1 LYS 48 HB2 -0.00 0.05 0.15 -0.04 1.87 2.02 1a23A1 LYS 48 HB3 0.01 0.06 -0.00 -0.04 1.79 1.81 1a23A1 LYS 48 HG2 0.00 -0.01 0.10 -0.04 1.46 1.50 1a23A1 LYS 48 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1a23A1 LYS 48 HD2 0.01 0.05 -0.08 -0.04 1.69 1.62 1a23A1 LYS 48 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1a23A1 LYS 48 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1a23A1 LYS 48 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1a23A1 LYS 49 H 0.01 0.30 -0.49 -0.55 8.42 7.69 1a23A1 LYS 49 HA 0.01 0.09 0.69 -0.75 4.32 4.35 1a23A1 LYS 49 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1a23A1 LYS 49 HB3 0.01 -0.05 0.20 -0.04 1.79 1.92 1a23A1 LYS 49 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 1a23A1 LYS 49 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 1a23A1 LYS 49 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1a23A1 LYS 49 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1a23A1 LYS 49 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 1a23A1 LYS 49 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1a23A1 LEU 50 H 0.01 0.47 -0.53 -0.55 8.37 7.77 1a23A1 LEU 50 HA 0.00 0.17 0.87 -0.75 4.35 4.63 1a23A1 LEU 50 HB2 0.01 0.13 0.24 -0.04 1.64 1.98 1a23A1 LEU 50 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1a23A1 LEU 50 HG 0.02 0.25 -0.38 -0.04 1.64 1.49 1a23A1 LEU 50 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.77 1a23A1 LEU 50 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 1a23A1 PRO 51 HA 0.00 0.04 0.46 -0.51 4.44 4.43 1a23A1 PRO 51 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 1a23A1 PRO 51 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 1a23A1 PRO 51 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1a23A1 PRO 51 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 1a23A1 PRO 51 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1a23A1 PRO 51 HD3 0.00 0.35 -0.16 -0.04 3.65 3.80 1a23A1 GLU 52 H 0.00 0.09 0.15 -0.55 8.60 8.29 1a23A1 GLU 52 HA 0.01 -0.03 0.37 -0.75 4.29 3.88 1a23A1 GLU 52 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 1a23A1 GLU 52 HB3 0.00 0.01 0.15 -0.04 1.99 2.10 1a23A1 GLU 52 HG2 0.00 0.01 -0.13 -0.04 2.34 2.19 1a23A1 GLU 52 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1a23A1 GLY 53 H 0.01 0.08 0.14 -0.55 8.43 8.11 1a23A1 GLY 53 HA2 0.00 -0.05 0.34 -0.51 4.01 3.78 1a23A1 GLY 53 HA3 -0.00 0.23 0.80 -0.51 4.01 4.53 1a23A1 VAL 54 H -0.00 0.45 0.02 -0.55 8.24 8.17 1a23A1 VAL 54 HA -0.01 0.11 0.79 -0.75 4.13 4.27 1a23A1 VAL 54 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 1a23A1 VAL 54 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1a23A1 VAL 54 HG23 -0.02 0.11 -0.04 -0.04 0.95 0.96 1a23A1 LYS 55 H 0.00 0.24 0.10 -0.55 8.42 8.21 1a23A1 LYS 55 HA 0.03 0.10 0.48 -0.75 4.32 4.17 1a23A1 LYS 55 HB2 0.01 0.01 0.25 -0.04 1.87 2.10 1a23A1 LYS 55 HB3 0.03 -0.08 0.14 -0.04 1.79 1.83 1a23A1 LYS 55 HG2 0.02 0.01 -0.05 -0.04 1.46 1.41 1a23A1 LYS 55 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1a23A1 LYS 55 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 1a23A1 LYS 55 HD3 0.05 0.05 -0.09 -0.04 1.68 1.64 1a23A1 LYS 55 HE2 0.05 0.00 -0.04 -0.04 2.99 2.97 1a23A1 LYS 55 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1a23A1 MET 56 H 0.03 0.29 0.17 -0.55 8.47 8.42 1a23A1 MET 56 HA 0.03 0.16 0.76 -0.75 4.52 4.73 1a23A1 MET 56 HB2 0.03 0.04 -0.04 -0.04 2.15 2.14 1a23A1 MET 56 HB3 0.04 -0.00 0.17 -0.04 2.03 2.20 1a23A1 MET 56 HG2 0.06 -0.04 -0.33 -0.04 2.63 2.28 1a23A1 MET 56 HG3 0.05 0.02 -0.08 -0.04 2.56 2.51 1a23A1 MET 56 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 1a23A1 THR 57 H 0.05 0.43 0.17 -0.55 8.28 8.38 1a23A1 THR 57 HA 0.17 0.15 0.83 -0.75 4.39 4.78 1a23A1 THR 57 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 1a23A1 THR 57 HG23 0.32 0.01 -0.02 -0.04 1.22 1.49 1a23A1 LYS 58 H 0.34 0.20 0.15 -0.55 8.42 8.56 1a23A1 LYS 58 HA 0.09 0.16 0.99 -0.75 4.32 4.81 1a23A1 LYS 58 HB2 0.30 -0.03 -0.01 -0.04 1.87 2.09 1a23A1 LYS 58 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1a23A1 LYS 58 HG2 0.18 0.08 -0.12 -0.04 1.46 1.56 1a23A1 LYS 58 HG3 0.42 -0.02 0.16 -0.04 1.46 1.98 1a23A1 LYS 58 HD2 0.30 0.01 0.00 -0.04 1.69 1.97 1a23A1 LYS 58 HD3 0.53 -0.04 -0.02 -0.04 1.68 2.10 1a23A1 LYS 58 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1a23A1 LYS 58 HE3 0.06 0.07 -0.10 -0.04 2.99 2.98 1a23A1 TYR 59 H 0.03 1.04 0.38 -0.55 8.29 9.19 1a23A1 TYR 59 HA -0.02 0.16 0.98 -0.75 4.56 4.92 1a23A1 TYR 59 HB2 -0.43 0.04 0.02 -0.04 3.06 2.65 1a23A1 TYR 59 HB3 0.07 0.05 0.01 -0.04 2.98 3.07 1a23A1 TYR 59 HD2 0.15 -0.09 -0.29 -0.04 7.15 6.88 1a23A1 TYR 59 HE2 0.16 -0.02 -0.31 -0.04 6.85 6.64 1a23A1 HIS 60 H -0.05 0.16 0.19 -0.55 8.41 8.16 1a23A1 HIS 60 HA -0.39 0.29 0.85 -0.75 4.63 4.62 1a23A1 HIS 60 HB2 -0.48 -0.00 0.12 -0.04 3.26 2.86 1a23A1 HIS 60 HB3 -0.06 0.00 0.13 -0.04 3.20 3.23 1a23A1 HIS 60 HD2 -1.24 0.04 0.07 -0.04 6.97 5.79 1a23A1 HIS 60 HE1 -0.18 0.01 0.01 -0.04 7.75 7.55 1a23A1 VAL 61 H -0.90 0.11 0.02 -0.55 8.24 6.92 1a23A1 VAL 61 HA 0.03 0.23 0.58 -0.75 4.13 4.22 1a23A1 VAL 61 HB 0.18 0.05 -0.08 -0.04 2.12 2.22 1a23A1 VAL 61 HG13 0.06 0.03 -0.25 -0.04 0.97 0.77 1a23A1 VAL 61 HG23 -0.09 -0.04 -0.20 -0.04 0.95 0.57 1a23A1 ASN 62 H 0.07 0.27 -0.04 -0.55 8.53 8.27 1a23A1 ASN 62 HA 0.08 0.17 0.59 -0.75 4.76 4.85 1a23A1 ASN 62 HB2 0.04 -0.05 0.12 -0.04 2.88 2.94 1a23A1 ASN 62 HB3 0.08 0.06 -0.08 -0.04 2.79 2.82 1a23A1 ASN 62 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 1a23A1 ASN 62 HD22 0.00 0.11 -0.02 -0.04 7.74 7.79 1a23A1 PHE 63 H 0.29 0.15 -0.42 -0.55 8.34 7.81 1a23A1 PHE 63 HA -0.08 0.14 0.64 -0.75 4.62 4.57 1a23A1 PHE 63 HB2 -0.07 0.08 0.07 -0.04 3.15 3.18 1a23A1 PHE 63 HB3 -0.09 0.09 -0.21 -0.04 3.06 2.82 1a23A1 PHE 63 HD2 -0.10 -0.05 -0.11 -0.04 7.28 6.98 1a23A1 PHE 63 HE2 -0.11 0.02 -0.18 -0.04 7.38 7.07 1a23A1 PHE 63 HZ -0.09 -0.18 -0.10 -0.04 7.32 6.91 1a23A1 MET 64 H -0.14 0.02 -0.27 -0.55 8.47 7.53 1a23A1 MET 64 HA -0.36 0.26 0.56 -0.75 4.52 4.23 1a23A1 MET 64 HB2 -0.43 0.08 -0.24 -0.04 2.15 1.52 1a23A1 MET 64 HB3 -0.39 -0.07 -0.03 -0.04 2.03 1.50 1a23A1 MET 64 HG2 -0.50 -0.05 0.01 -0.04 2.63 2.06 1a23A1 MET 64 HG3 -0.41 0.05 0.07 -0.04 2.56 2.22 1a23A1 MET 64 HE3 -0.02 0.02 0.02 -0.04 2.10 2.09 1a23A1 GLY 65 H -0.17 0.25 -0.13 -0.55 8.43 7.84 1a23A1 GLY 65 HA2 -0.13 0.17 0.35 -0.51 4.01 3.90 1a23A1 GLY 65 HA3 -0.21 0.08 0.75 -0.51 4.01 4.12 1a23A1 GLY 66 H -0.11 0.02 -0.18 -0.55 8.43 7.60 1a23A1 GLY 66 HA2 -0.03 0.13 0.32 -0.51 4.01 3.91 1a23A1 GLY 66 HA3 -0.04 0.28 0.62 -0.51 4.01 4.36 1a23A1 ASP 67 H -0.06 0.22 -0.65 -0.55 8.40 7.38 1a23A1 ASP 67 HA -0.03 0.26 0.65 -0.75 4.63 4.76 1a23A1 ASP 67 HB2 -0.02 0.11 0.13 -0.04 2.71 2.89 1a23A1 ASP 67 HB3 -0.01 -0.09 0.11 -0.04 2.70 2.66 1a23A1 LEU 68 H -0.03 0.29 -0.02 -0.55 8.37 8.07 1a23A1 LEU 68 HA -0.02 0.12 0.52 -0.75 4.35 4.21 1a23A1 LEU 68 HB2 0.05 0.05 -0.55 -0.04 1.64 1.15 1a23A1 LEU 68 HB3 0.03 -0.06 -0.33 -0.04 1.64 1.24 1a23A1 LEU 68 HG 0.16 -0.14 -0.42 -0.04 1.64 1.20 1a23A1 LEU 68 HD13 -0.03 0.07 -0.08 -0.04 0.93 0.85 1a23A1 LEU 68 HD23 0.21 0.01 -0.35 -0.04 0.89 0.72 1a23A1 GLY 69 H -0.12 0.04 -0.35 -0.55 8.43 7.45 1a23A1 GLY 69 HA2 -0.19 0.16 0.25 -0.51 4.01 3.73 1a23A1 GLY 69 HA3 -0.21 -0.04 0.01 -0.51 4.01 3.25 1a23A1 LYS 70 H -0.06 0.12 -0.70 -0.55 8.42 7.23 1a23A1 LYS 70 HA -0.00 0.11 0.40 -0.75 4.32 4.07 1a23A1 LYS 70 HB2 -0.03 0.17 0.00 -0.04 1.87 1.97 1a23A1 LYS 70 HB3 -0.04 0.04 -0.05 -0.04 1.79 1.70 1a23A1 LYS 70 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1a23A1 LYS 70 HG3 -0.01 0.10 0.06 -0.04 1.46 1.57 1a23A1 LYS 70 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1a23A1 LYS 70 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1a23A1 LYS 70 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 1a23A1 LYS 70 HE3 0.02 -0.04 0.03 -0.04 2.99 2.97 1a23A1 ASP 71 H -0.05 0.19 -0.24 -0.55 8.40 7.75 1a23A1 ASP 71 HA -0.11 0.12 0.44 -0.75 4.63 4.32 1a23A1 ASP 71 HB2 -0.06 0.05 0.14 -0.04 2.71 2.80 1a23A1 ASP 71 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 1a23A1 LEU 72 H -0.05 0.55 -0.37 -0.55 8.37 7.96 1a23A1 LEU 72 HA -0.00 0.04 0.41 -0.75 4.35 4.04 1a23A1 LEU 72 HB2 0.05 0.06 -0.00 -0.04 1.64 1.70 1a23A1 LEU 72 HB3 -0.16 0.10 0.03 -0.04 1.64 1.57 1a23A1 LEU 72 HG -0.04 -0.04 0.09 -0.04 1.64 1.61 1a23A1 LEU 72 HD13 0.34 0.01 -0.05 -0.04 0.93 1.19 1a23A1 LEU 72 HD23 -0.35 0.01 -0.04 -0.04 0.89 0.47 1a23A1 THR 73 H -0.11 0.32 -0.50 -0.55 8.28 7.44 1a23A1 THR 73 HA -0.33 -0.01 0.37 -0.75 4.39 3.67 1a23A1 THR 73 HB 0.03 0.23 0.14 -0.04 4.32 4.68 1a23A1 THR 73 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.10 1a23A1 GLN 74 H -0.07 0.31 -0.33 -0.55 8.47 7.84 1a23A1 GLN 74 HA -0.05 0.03 0.34 -0.75 4.36 3.93 1a23A1 GLN 74 HB2 -0.19 0.02 0.13 -0.04 2.15 2.07 1a23A1 GLN 74 HB3 -0.15 0.15 0.06 -0.04 2.02 2.04 1a23A1 GLN 74 HG2 -0.31 -0.09 0.09 -0.04 2.40 2.05 1a23A1 GLN 74 HG3 -0.38 0.03 0.04 -0.04 2.39 2.03 1a23A1 GLN 74 HE21 -0.84 -0.02 -0.03 -0.04 6.97 6.04 1a23A1 GLN 74 HE22 -0.45 -0.01 0.01 -0.04 7.69 7.21 1a23A1 ALA 75 H -0.01 0.17 -0.92 -0.55 8.40 7.09 1a23A1 ALA 75 HA 0.44 -0.01 0.36 -0.75 4.34 4.38 1a23A1 ALA 75 HB3 0.27 -0.03 0.11 -0.04 1.41 1.73 1a23A1 TRP 76 H 0.12 0.46 -0.06 -0.55 7.97 7.94 1a23A1 TRP 76 HA 0.11 -0.04 0.36 -0.75 4.62 4.29 1a23A1 TRP 76 HB2 -0.09 -0.03 0.17 -0.04 3.23 3.24 1a23A1 TRP 76 HB3 -0.05 0.11 0.10 -0.04 3.23 3.35 1a23A1 TRP 76 HD1 -0.34 0.01 0.02 -0.04 7.22 6.86 1a23A1 TRP 76 HE1 -0.11 0.33 0.21 -0.04 10.20 10.59 1a23A1 TRP 76 HE3 0.41 -0.04 -0.04 -0.04 7.59 7.88 1a23A1 TRP 76 HZ2 0.25 0.05 0.01 -0.04 7.44 7.71 1a23A1 TRP 76 HZ3 0.65 -0.04 -0.09 -0.04 7.13 7.61 1a23A1 TRP 76 HH2 0.43 0.00 -0.06 -0.04 7.19 7.52 1a23A1 ALA 77 H 0.11 0.31 -0.49 -0.55 8.40 7.78 1a23A1 ALA 77 HA -0.07 0.08 0.50 -0.75 4.34 4.10 1a23A1 ALA 77 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1a23A1 VAL 78 H -0.03 0.84 0.10 -0.55 8.24 8.60 1a23A1 VAL 78 HA -0.15 0.01 0.37 -0.75 4.13 3.60 1a23A1 VAL 78 HB -0.31 0.01 0.04 -0.04 2.12 1.82 1a23A1 VAL 78 HG13 -1.14 -0.02 0.03 -0.04 0.97 -0.20 1a23A1 VAL 78 HG23 -0.46 -0.03 0.00 -0.04 0.95 0.42 1a23A1 ALA 79 H 0.16 0.64 -0.36 -0.55 8.40 8.29 1a23A1 ALA 79 HA 0.25 0.05 0.54 -0.75 4.34 4.43 1a23A1 ALA 79 HB3 0.04 0.07 -0.07 -0.04 1.41 1.41 1a23A1 MET 80 H -0.27 0.50 -0.06 -0.55 8.47 8.10 1a23A1 MET 80 HA -0.27 -0.06 0.38 -0.75 4.52 3.82 1a23A1 MET 80 HB2 -0.73 0.18 0.27 -0.04 2.15 1.83 1a23A1 MET 80 HB3 -0.26 0.06 0.10 -0.04 2.03 1.90 1a23A1 MET 80 HG2 -0.15 0.01 0.03 -0.04 2.63 2.48 1a23A1 MET 80 HG3 -0.27 -0.07 0.14 -0.04 2.56 2.31 1a23A1 MET 80 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.09 1a23A1 ALA 81 H -0.08 0.24 -0.79 -0.55 8.40 7.23 1a23A1 ALA 81 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1a23A1 ALA 81 HB3 -0.03 0.02 0.02 -0.04 1.41 1.37 1a23A1 LEU 82 H 0.01 0.29 -0.12 -0.55 8.37 8.00 1a23A1 LEU 82 HA 0.01 0.17 0.71 -0.75 4.35 4.48 1a23A1 LEU 82 HB2 0.09 -0.08 0.10 -0.04 1.64 1.71 1a23A1 LEU 82 HB3 0.05 -0.00 0.14 -0.04 1.64 1.78 1a23A1 LEU 82 HG 0.02 0.12 0.05 -0.04 1.64 1.79 1a23A1 LEU 82 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 1a23A1 LEU 82 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1a23A1 GLY 83 H -0.04 0.32 -0.38 -0.55 8.43 7.78 1a23A1 GLY 83 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.67 1a23A1 GLY 83 HA3 -0.04 0.09 0.36 -0.51 4.01 3.91 1a23A1 VAL 84 H 0.00 0.27 -0.43 -0.55 8.24 7.53 1a23A1 VAL 84 HA -0.03 0.19 0.56 -0.75 4.13 4.09 1a23A1 VAL 84 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 1a23A1 VAL 84 HG13 0.07 0.10 -0.09 -0.04 0.97 1.00 1a23A1 VAL 84 HG23 0.19 0.00 -0.06 -0.04 0.95 1.04 1a23A1 GLU 85 H -0.09 0.16 -0.58 -0.55 8.60 7.55 1a23A1 GLU 85 HA -0.07 0.04 0.25 -0.75 4.29 3.75 1a23A1 GLU 85 HB2 -0.27 0.02 -0.07 -0.04 2.09 1.73 1a23A1 GLU 85 HB3 -0.12 -0.01 0.02 -0.04 1.99 1.83 1a23A1 GLU 85 HG2 0.05 -0.00 -0.32 -0.04 2.34 2.02 1a23A1 GLU 85 HG3 0.17 -0.01 -0.08 -0.04 2.34 2.39 1a23A1 ASP 86 H -0.08 0.20 -0.13 -0.55 8.40 7.83 1a23A1 ASP 86 HA -0.15 0.02 0.30 -0.75 4.63 4.05 1a23A1 ASP 86 HB2 -0.07 0.04 0.07 -0.04 2.71 2.71 1a23A1 ASP 86 HB3 -0.08 0.07 -0.11 -0.04 2.70 2.55 1a23A1 LYS 87 H -0.10 0.09 -0.71 -0.55 8.42 7.14 1a23A1 LYS 87 HA -0.09 0.08 0.57 -0.75 4.32 4.12 1a23A1 LYS 87 HB2 -0.07 0.07 0.19 -0.04 1.87 2.01 1a23A1 LYS 87 HB3 -0.06 0.01 0.04 -0.04 1.79 1.73 1a23A1 LYS 87 HG2 -0.05 0.01 0.03 -0.04 1.46 1.42 1a23A1 LYS 87 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.23 1a23A1 LYS 87 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 1a23A1 LYS 87 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.65 1a23A1 LYS 87 HE2 -0.00 0.10 0.08 -0.04 2.99 3.12 1a23A1 LYS 87 HE3 -0.02 -0.03 0.08 -0.04 2.99 2.98 1a23A1 VAL 88 H -0.18 0.71 0.18 -0.55 8.24 8.41 1a23A1 VAL 88 HA -0.16 0.13 0.53 -0.75 4.13 3.87 1a23A1 VAL 88 HB -0.43 -0.07 -0.11 -0.04 2.12 1.47 1a23A1 VAL 88 HG13 -0.38 0.04 0.02 -0.04 0.97 0.61 1a23A1 VAL 88 HG23 -0.49 -0.01 -0.15 -0.04 0.95 0.26 1a23A1 THR 89 H -0.24 0.68 -0.25 -0.55 8.28 7.92 1a23A1 THR 89 HA -0.43 -0.02 0.43 -0.75 4.39 3.62 1a23A1 THR 89 HB -0.42 0.20 -0.11 -0.04 4.32 3.94 1a23A1 THR 89 HG23 -1.93 -0.02 -0.21 -0.04 1.22 -0.98 1a23A1 VAL 90 H -0.29 0.37 -0.21 -0.55 8.24 7.56 1a23A1 VAL 90 HA -0.20 -0.02 0.41 -0.75 4.13 3.57 1a23A1 VAL 90 HB -0.13 0.21 0.18 -0.04 2.12 2.34 1a23A1 VAL 90 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1a23A1 VAL 90 HG23 -0.14 -0.01 0.06 -0.04 0.95 0.81 1a23A1 PRO 91 HA -0.01 0.08 0.37 -0.51 4.44 4.36 1a23A1 PRO 91 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.18 1a23A1 PRO 91 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 1a23A1 PRO 91 HG2 -0.08 0.02 0.05 -0.04 2.03 1.98 1a23A1 PRO 91 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 1a23A1 PRO 91 HD2 -0.15 -0.11 -0.49 -0.04 3.68 2.90 1a23A1 PRO 91 HD3 -0.09 0.17 0.14 -0.04 3.65 3.82 1a23A1 LEU 92 H -0.06 0.26 -0.74 -0.55 8.37 7.29 1a23A1 LEU 92 HA 0.07 0.02 0.59 -0.75 4.35 4.27 1a23A1 LEU 92 HB2 0.04 0.10 0.26 -0.04 1.64 2.00 1a23A1 LEU 92 HB3 0.35 -0.11 -0.03 -0.04 1.64 1.80 1a23A1 LEU 92 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1a23A1 LEU 92 HD13 0.14 -0.04 -0.14 -0.04 0.93 0.85 1a23A1 LEU 92 HD23 0.14 -0.05 -0.01 -0.04 0.89 0.93 1a23A1 PHE 93 H 0.16 1.26 0.16 -0.55 8.34 9.36 1a23A1 PHE 93 HA -0.03 -0.03 0.39 -0.75 4.62 4.19 1a23A1 PHE 93 HB2 -0.03 0.13 0.15 -0.04 3.15 3.36 1a23A1 PHE 93 HB3 0.13 -0.07 -0.04 -0.04 3.06 3.04 1a23A1 PHE 93 HD2 -0.31 -0.06 -0.07 -0.04 7.28 6.80 1a23A1 PHE 93 HE2 -1.70 0.00 -0.11 -0.04 7.38 5.53 1a23A1 PHE 93 HZ -0.04 0.01 -0.13 -0.04 7.32 7.11 1a23A1 GLU 94 H 0.14 0.62 -0.09 -0.55 8.60 8.73 1a23A1 GLU 94 HA 0.06 0.04 0.37 -0.75 4.29 4.01 1a23A1 GLU 94 HB2 0.06 0.30 0.12 -0.04 2.09 2.53 1a23A1 GLU 94 HB3 0.03 0.01 -0.11 -0.04 1.99 1.88 1a23A1 GLU 94 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1a23A1 GLU 94 HG3 0.11 -0.04 -0.02 -0.04 2.34 2.35 1a23A1 GLY 95 H 0.04 0.19 -0.74 -0.55 8.43 7.38 1a23A1 GLY 95 HA2 -0.01 0.06 0.42 -0.51 4.01 3.96 1a23A1 GLY 95 HA3 -0.00 0.14 0.29 -0.51 4.01 3.93 1a23A1 VAL 96 H -0.06 0.47 -0.26 -0.55 8.24 7.84 1a23A1 VAL 96 HA -0.25 -0.03 0.78 -0.75 4.13 3.88 1a23A1 VAL 96 HB -0.37 0.01 -0.02 -0.04 2.12 1.69 1a23A1 VAL 96 HG13 -1.74 -0.05 0.21 -0.04 0.97 -0.66 1a23A1 VAL 96 HG23 -0.33 -0.08 0.08 -0.04 0.95 0.58 1a23A1 GLN 97 H -0.06 0.25 -0.27 -0.55 8.47 7.84 1a23A1 GLN 97 HA -0.08 0.21 0.86 -0.75 4.36 4.60 1a23A1 GLN 97 HB2 -0.07 0.05 0.02 -0.04 2.15 2.10 1a23A1 GLN 97 HB3 -0.10 -0.05 0.11 -0.04 2.02 1.94 1a23A1 GLN 97 HG2 -0.06 0.01 -0.18 -0.04 2.40 2.13 1a23A1 GLN 97 HG3 -0.09 -0.07 -0.34 -0.04 2.39 1.85 1a23A1 GLN 97 HE21 -0.08 -0.00 0.01 -0.04 6.97 6.85 1a23A1 GLN 97 HE22 0.11 -0.13 -0.05 -0.04 7.69 7.58 1a23A1 LYS 98 H -0.05 0.14 -0.28 -0.55 8.42 7.67 1a23A1 LYS 98 HA -0.05 0.12 0.56 -0.75 4.32 4.20 1a23A1 LYS 98 HB2 -0.05 -0.03 -0.14 -0.04 1.87 1.61 1a23A1 LYS 98 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 1a23A1 LYS 98 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.45 1a23A1 LYS 98 HG3 -0.07 0.12 0.07 -0.04 1.46 1.54 1a23A1 LYS 98 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.55 1a23A1 LYS 98 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 1a23A1 LYS 98 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1a23A1 LYS 98 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1a23A1 THR 99 H -0.04 0.10 -0.15 -0.55 8.28 7.64 1a23A1 THR 99 HA -0.02 0.10 0.42 -0.75 4.39 4.14 1a23A1 THR 99 HB -0.01 -0.17 0.01 -0.04 4.32 4.11 1a23A1 THR 99 HG23 -0.01 0.01 0.15 -0.04 1.22 1.33 1a23A1 GLN 100 H -0.04 0.27 0.10 -0.55 8.47 8.25 1a23A1 GLN 100 HA -0.03 0.09 0.34 -0.75 4.36 4.01 1a23A1 GLN 100 HB2 -0.00 0.30 0.04 -0.04 2.15 2.44 1a23A1 GLN 100 HB3 0.02 -0.03 0.20 -0.04 2.02 2.17 1a23A1 GLN 100 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 1a23A1 GLN 100 HG3 -0.02 -0.00 -0.08 -0.04 2.39 2.24 1a23A1 GLN 100 HE21 -0.03 -0.13 -0.26 -0.04 6.97 6.51 1a23A1 GLN 100 HE22 -0.02 0.04 -0.15 -0.04 7.69 7.52 1a23A1 THR 101 H -0.01 0.15 -0.27 -0.55 8.28 7.60 1a23A1 THR 101 HA 0.02 0.15 0.51 -0.75 4.39 4.31 1a23A1 THR 101 HB 0.00 0.08 -0.01 -0.04 4.32 4.34 1a23A1 THR 101 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1a23A1 ILE 102 H -0.01 0.12 -0.40 -0.55 8.25 7.41 1a23A1 ILE 102 HA 0.06 0.02 0.60 -0.75 4.18 4.10 1a23A1 ILE 102 HB -0.15 0.06 0.11 -0.04 1.89 1.87 1a23A1 ILE 102 HG12 -0.03 0.09 -0.18 -0.04 1.49 1.33 1a23A1 ILE 102 HG13 -0.06 -0.00 -0.49 -0.04 1.21 0.61 1a23A1 ILE 102 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.90 1a23A1 ILE 102 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 1a23A1 ARG 103 H 0.08 0.34 -0.02 -0.55 8.46 8.30 1a23A1 ARG 103 HA 0.17 0.11 0.66 -0.75 4.34 4.53 1a23A1 ARG 103 HB2 0.05 -0.03 0.14 -0.04 1.90 2.02 1a23A1 ARG 103 HB3 0.09 0.02 0.12 -0.04 1.80 1.99 1a23A1 ARG 103 HG2 0.06 0.08 -0.06 -0.04 1.67 1.71 1a23A1 ARG 103 HG3 0.09 -0.12 -0.87 -0.04 1.67 0.73 1a23A1 ARG 103 HD2 0.04 0.09 -0.32 -0.04 3.22 2.99 1a23A1 ARG 103 HD3 0.04 -0.10 -0.09 -0.04 3.22 3.03 1a23A1 SER 104 H 0.08 0.19 0.08 -0.55 8.46 8.27 1a23A1 SER 104 HA 0.02 0.13 0.73 -0.75 4.49 4.62 1a23A1 SER 104 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1a23A1 SER 104 HB3 0.02 0.23 -0.13 -0.04 3.93 4.01 1a23A1 ALA 105 H 0.00 0.27 0.08 -0.55 8.40 8.20 1a23A1 ALA 105 HA 0.01 0.06 0.36 -0.75 4.34 4.02 1a23A1 ALA 105 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 1a23A1 SER 106 H -0.00 0.05 -0.37 -0.55 8.46 7.59 1a23A1 SER 106 HA -0.03 0.11 0.36 -0.75 4.49 4.18 1a23A1 SER 106 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1a23A1 SER 106 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1a23A1 ASP 107 H 0.02 0.25 -0.29 -0.55 8.40 7.84 1a23A1 ASP 107 HA 0.02 0.10 0.50 -0.75 4.63 4.49 1a23A1 ASP 107 HB2 0.04 0.12 0.10 -0.04 2.71 2.92 1a23A1 ASP 107 HB3 0.04 -0.05 0.23 -0.04 2.70 2.88 1a23A1 ILE 108 H 0.06 0.32 -0.06 -0.55 8.25 8.02 1a23A1 ILE 108 HA 0.13 0.04 0.30 -0.75 4.18 3.89 1a23A1 ILE 108 HB 0.06 0.16 0.02 -0.04 1.89 2.08 1a23A1 ILE 108 HG12 0.16 0.04 -0.05 -0.04 1.49 1.59 1a23A1 ILE 108 HG13 0.10 -0.03 -0.03 -0.04 1.21 1.21 1a23A1 ILE 108 HG23 0.27 0.00 -0.07 -0.04 0.93 1.08 1a23A1 ILE 108 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 1a23A1 ARG 109 H -0.00 0.27 -0.77 -0.55 8.46 7.40 1a23A1 ARG 109 HA -0.12 0.03 0.46 -0.75 4.34 3.96 1a23A1 ARG 109 HB2 -0.07 0.16 0.17 -0.04 1.90 2.11 1a23A1 ARG 109 HB3 -0.09 -0.03 -0.04 -0.04 1.80 1.60 1a23A1 ARG 109 HG2 -0.41 -0.04 0.02 -0.04 1.67 1.19 1a23A1 ARG 109 HG3 -0.33 0.01 -0.05 -0.04 1.67 1.26 1a23A1 ARG 109 HD2 -0.11 -0.03 -0.07 -0.04 3.22 2.97 1a23A1 ARG 109 HD3 -0.09 0.00 -0.00 -0.04 3.22 3.09 1a23A1 ASP 110 H 0.01 0.41 -0.02 -0.55 8.40 8.26 1a23A1 ASP 110 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1a23A1 ASP 110 HB2 0.02 0.13 0.21 -0.04 2.71 3.03 1a23A1 ASP 110 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 1a23A1 VAL 111 H 0.04 0.41 -0.25 -0.55 8.24 7.89 1a23A1 VAL 111 HA 0.00 0.08 0.41 -0.75 4.13 3.87 1a23A1 VAL 111 HB 0.01 0.06 0.00 -0.04 2.12 2.15 1a23A1 VAL 111 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1a23A1 VAL 111 HG23 0.03 0.03 -0.12 -0.04 0.95 0.84 1a23A1 PHE 112 H 0.15 0.37 -0.24 -0.55 8.34 8.06 1a23A1 PHE 112 HA 0.04 0.01 0.39 -0.75 4.62 4.30 1a23A1 PHE 112 HB2 -0.13 0.14 0.27 -0.04 3.15 3.39 1a23A1 PHE 112 HB3 -0.09 0.04 -0.03 -0.04 3.06 2.94 1a23A1 PHE 112 HD2 0.11 0.08 -0.02 -0.04 7.28 7.41 1a23A1 PHE 112 HE2 0.17 -0.03 -0.10 -0.04 7.38 7.37 1a23A1 PHE 112 HZ 0.13 0.05 -0.13 -0.04 7.32 7.33 1a23A1 ILE 113 H 0.10 0.78 -0.12 -0.55 8.25 8.47 1a23A1 ILE 113 HA 0.09 -0.03 0.05 -0.75 4.18 3.54 1a23A1 ILE 113 HB 0.03 0.15 0.02 -0.04 1.89 2.04 1a23A1 ILE 113 HG12 0.01 -0.29 0.01 -0.04 1.49 1.19 1a23A1 ILE 113 HG13 0.01 0.11 0.05 -0.04 1.21 1.34 1a23A1 ILE 113 HG23 0.03 -0.05 -0.05 -0.04 0.93 0.82 1a23A1 ILE 113 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 1a23A1 ASN 114 H 0.04 0.30 -0.60 -0.55 8.53 7.72 1a23A1 ASN 114 HA 0.01 0.01 0.40 -0.75 4.76 4.42 1a23A1 ASN 114 HB2 0.00 0.10 0.25 -0.04 2.88 3.19 1a23A1 ASN 114 HB3 -0.01 0.00 -0.02 -0.04 2.79 2.72 1a23A1 ASN 114 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 1a23A1 ASN 114 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.63 1a23A1 ALA 115 H 0.02 0.35 -0.50 -0.55 8.40 7.73 1a23A1 ALA 115 HA -0.01 0.13 0.54 -0.75 4.34 4.25 1a23A1 ALA 115 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1a23A1 GLY 116 H 0.04 0.43 -0.63 -0.55 8.43 7.72 1a23A1 GLY 116 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1a23A1 GLY 116 HA3 0.03 0.14 0.60 -0.51 4.01 4.26 1a23A1 ILE 117 H 0.10 0.25 -0.28 -0.55 8.25 7.77 1a23A1 ILE 117 HA 0.12 0.12 0.59 -0.75 4.18 4.26 1a23A1 ILE 117 HB 0.36 0.21 0.03 -0.04 1.89 2.45 1a23A1 ILE 117 HG12 0.24 -0.04 -0.02 -0.04 1.49 1.64 1a23A1 ILE 117 HG13 0.19 -0.01 -0.04 -0.04 1.21 1.31 1a23A1 ILE 117 HG23 0.32 -0.02 -0.06 -0.04 0.93 1.13 1a23A1 ILE 117 HD13 0.08 0.00 -0.42 -0.04 0.88 0.50 1a23A1 LYS 118 H 0.07 0.44 -0.28 -0.55 8.42 8.09 1a23A1 LYS 118 HA 0.05 0.06 0.33 -0.75 4.32 4.00 1a23A1 LYS 118 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 1a23A1 LYS 118 HB3 0.04 -0.12 0.07 -0.04 1.79 1.74 1a23A1 LYS 118 HG2 0.03 0.04 0.06 -0.04 1.46 1.55 1a23A1 LYS 118 HG3 0.04 0.15 0.06 -0.04 1.46 1.67 1a23A1 LYS 118 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1a23A1 LYS 118 HD3 0.02 -0.07 0.04 -0.04 1.68 1.64 1a23A1 LYS 118 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1a23A1 LYS 118 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1a23A1 GLY 119 H 0.02 0.20 0.17 -0.55 8.43 8.28 1a23A1 GLY 119 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1a23A1 GLY 119 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1a23A1 GLU 120 H 0.05 0.02 -0.53 -0.55 8.60 7.59 1a23A1 GLU 120 HA 0.05 0.10 0.37 -0.75 4.29 4.06 1a23A1 GLU 120 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 1a23A1 GLU 120 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1a23A1 GLU 120 HG2 0.02 0.03 -0.15 -0.04 2.34 2.20 1a23A1 GLU 120 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1a23A1 GLU 121 H 0.07 0.18 -0.17 -0.55 8.60 8.14 1a23A1 GLU 121 HA 0.04 0.10 0.50 -0.75 4.29 4.17 1a23A1 GLU 121 HB2 0.07 -0.02 0.09 -0.04 2.09 2.19 1a23A1 GLU 121 HB3 0.07 0.05 -0.08 -0.04 1.99 1.98 1a23A1 GLU 121 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1a23A1 GLU 121 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 1a23A1 TYR 122 H 0.17 0.64 -0.18 -0.55 8.29 8.36 1a23A1 TYR 122 HA -0.05 0.07 0.39 -0.75 4.56 4.21 1a23A1 TYR 122 HB2 -0.11 0.14 -0.02 -0.04 3.06 3.03 1a23A1 TYR 122 HB3 -0.06 -0.07 0.05 -0.04 2.98 2.86 1a23A1 TYR 122 HD2 -0.71 0.05 -0.21 -0.04 7.15 6.24 1a23A1 TYR 122 HE2 -0.96 -0.01 -0.11 -0.04 6.85 5.74 1a23A1 ASP 123 H 0.26 0.65 -0.11 -0.55 8.40 8.65 1a23A1 ASP 123 HA 0.34 -0.02 0.38 -0.75 4.63 4.58 1a23A1 ASP 123 HB2 0.21 0.09 0.17 -0.04 2.71 3.14 1a23A1 ASP 123 HB3 0.11 0.05 0.05 -0.04 2.70 2.86 1a23A1 ALA 124 H 0.05 0.30 -0.49 -0.55 8.40 7.72 1a23A1 ALA 124 HA -0.05 0.01 0.35 -0.75 4.34 3.90 1a23A1 ALA 124 HB3 -0.00 0.06 0.12 -0.04 1.41 1.55 1a23A1 ALA 125 H -0.02 0.60 -0.20 -0.55 8.40 8.23 1a23A1 ALA 125 HA -0.03 -0.04 0.37 -0.75 4.34 3.88 1a23A1 ALA 125 HB3 -0.09 0.05 0.13 -0.04 1.41 1.46 1a23A1 TRP 126 H -0.05 0.61 -0.10 -0.55 7.97 7.88 1a23A1 TRP 126 HA -0.19 -0.07 0.25 -0.75 4.62 3.87 1a23A1 TRP 126 HB2 -0.38 -0.05 0.07 -0.04 3.23 2.82 1a23A1 TRP 126 HB3 -0.19 0.08 0.16 -0.04 3.23 3.24 1a23A1 TRP 126 HD1 -0.10 -0.03 -0.05 -0.04 7.22 7.00 1a23A1 TRP 126 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 1a23A1 TRP 126 HE3 -0.01 -0.00 0.01 -0.04 7.59 7.54 1a23A1 TRP 126 HZ2 -0.02 -0.00 -0.04 -0.04 7.44 7.34 1a23A1 TRP 126 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1a23A1 TRP 126 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.10 1a23A1 ASN 127 H -0.15 0.64 -0.12 -0.55 8.53 8.35 1a23A1 ASN 127 HA -0.75 -0.05 0.37 -0.75 4.76 3.58 1a23A1 ASN 127 HB2 -0.21 0.13 0.16 -0.04 2.88 2.92 1a23A1 ASN 127 HB3 -0.28 -0.08 0.05 -0.04 2.79 2.43 1a23A1 ASN 127 HD21 -0.68 0.03 0.07 -0.04 7.03 6.41 1a23A1 ASN 127 HD22 -0.66 -0.06 0.00 -0.04 7.74 6.98 1a23A1 SER 128 H -0.15 0.32 -0.80 -0.55 8.46 7.28 1a23A1 SER 128 HA -0.17 0.04 0.51 -0.75 4.49 4.13 1a23A1 SER 128 HB2 -0.04 0.21 0.23 -0.04 3.95 4.30 1a23A1 SER 128 HB3 0.00 -0.33 0.25 -0.04 3.93 3.81 1a23A1 PHE 129 H 0.09 0.09 0.21 -0.55 8.34 8.18 1a23A1 PHE 129 HA -0.02 0.21 0.70 -0.75 4.62 4.75 1a23A1 PHE 129 HB2 -0.02 -0.03 0.19 -0.04 3.15 3.25 1a23A1 PHE 129 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 1a23A1 PHE 129 HD2 -0.02 -0.03 0.05 -0.04 7.28 7.24 1a23A1 PHE 129 HE2 -0.02 0.00 0.01 -0.04 7.38 7.32 1a23A1 PHE 129 HZ -0.03 0.00 0.00 -0.04 7.32 7.25 1a23A1 VAL 130 H 0.12 0.09 0.13 -0.55 8.24 8.04 1a23A1 VAL 130 HA 0.09 0.12 0.46 -0.75 4.13 4.05 1a23A1 VAL 130 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1a23A1 VAL 130 HG13 0.03 0.02 -0.03 -0.04 0.97 0.96 1a23A1 VAL 130 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 1a23A1 VAL 131 H 0.03 0.14 -0.17 -0.55 8.24 7.69 1a23A1 VAL 131 HA 0.02 0.10 0.34 -0.75 4.13 3.84 1a23A1 VAL 131 HB 0.04 0.35 -0.14 -0.04 2.12 2.33 1a23A1 VAL 131 HG13 -0.02 -0.00 -0.30 -0.04 0.97 0.60 1a23A1 VAL 131 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1a23A1 LYS 132 H 0.04 0.19 -0.52 -0.55 8.42 7.58 1a23A1 LYS 132 HA 0.17 -0.00 0.45 -0.75 4.32 4.19 1a23A1 LYS 132 HB2 -0.09 0.46 0.20 -0.04 1.87 2.40 1a23A1 LYS 132 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 1a23A1 LYS 132 HG2 0.08 -0.12 -0.07 -0.04 1.46 1.32 1a23A1 LYS 132 HG3 0.09 -0.05 0.07 -0.04 1.46 1.53 1a23A1 LYS 132 HD2 -0.26 0.18 0.03 -0.04 1.69 1.59 1a23A1 LYS 132 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 1a23A1 LYS 132 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1a23A1 LYS 132 HE3 -0.12 0.02 -0.00 -0.04 2.99 2.85 1a23A1 SER 133 H 0.11 0.57 -0.25 -0.55 8.46 8.34 1a23A1 SER 133 HA 0.12 -0.01 0.43 -0.75 4.49 4.28 1a23A1 SER 133 HB2 0.12 0.23 0.23 -0.04 3.95 4.49 1a23A1 SER 133 HB3 0.09 0.05 0.04 -0.04 3.93 4.07 1a23A1 LEU 134 H 0.09 0.38 -0.42 -0.55 8.37 7.87 1a23A1 LEU 134 HA 0.15 0.06 0.47 -0.75 4.35 4.27 1a23A1 LEU 134 HB2 0.04 0.14 0.15 -0.04 1.64 1.93 1a23A1 LEU 134 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.54 1a23A1 LEU 134 HG 0.09 -0.02 0.01 -0.04 1.64 1.68 1a23A1 LEU 134 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1a23A1 LEU 134 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1a23A1 VAL 135 H 0.12 0.32 -0.36 -0.55 8.24 7.76 1a23A1 VAL 135 HA 0.12 0.00 0.48 -0.75 4.13 3.98 1a23A1 VAL 135 HB 0.17 0.15 0.27 -0.04 2.12 2.66 1a23A1 VAL 135 HG13 0.13 -0.03 -0.07 -0.04 0.97 0.95 1a23A1 VAL 135 HG23 0.07 0.04 0.01 -0.04 0.95 1.02 1a23A1 ALA 136 H 0.13 0.80 0.02 -0.55 8.40 8.80 1a23A1 ALA 136 HA 0.11 0.01 0.37 -0.75 4.34 4.08 1a23A1 ALA 136 HB3 0.10 0.03 0.10 -0.04 1.41 1.59 1a23A1 GLN 137 H 0.15 0.54 -0.13 -0.55 8.47 8.49 1a23A1 GLN 137 HA 0.11 0.01 0.34 -0.75 4.36 4.06 1a23A1 GLN 137 HB2 0.15 0.13 0.15 -0.04 2.15 2.54 1a23A1 GLN 137 HB3 0.32 0.04 -0.00 -0.04 2.02 2.34 1a23A1 GLN 137 HG2 0.08 -0.02 0.00 -0.04 2.40 2.42 1a23A1 GLN 137 HG3 0.05 -0.04 0.08 -0.04 2.39 2.44 1a23A1 GLN 137 HE21 0.17 -0.00 -0.02 -0.04 6.97 7.07 1a23A1 GLN 137 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.71 1a23A1 GLN 138 H 0.25 0.18 -1.01 -0.55 8.47 7.35 1a23A1 GLN 138 HA 0.71 -0.01 0.51 -0.75 4.36 4.81 1a23A1 GLN 138 HB2 0.20 0.16 0.37 -0.04 2.15 2.85 1a23A1 GLN 138 HB3 0.21 -0.09 0.05 -0.04 2.02 2.16 1a23A1 GLN 138 HG2 0.12 -0.06 0.07 -0.04 2.40 2.49 1a23A1 GLN 138 HG3 0.15 0.02 -0.02 -0.04 2.39 2.50 1a23A1 GLN 138 HE21 0.42 0.00 0.08 -0.04 6.97 7.43 1a23A1 GLN 138 HE22 0.27 0.10 0.12 -0.04 7.69 8.13 1a23A1 GLU 139 H 0.16 0.68 0.13 -0.55 8.60 9.02 1a23A1 GLU 139 HA 0.10 -0.04 0.32 -0.75 4.29 3.91 1a23A1 GLU 139 HB2 0.09 0.11 0.15 -0.04 2.09 2.40 1a23A1 GLU 139 HB3 0.07 0.04 -0.04 -0.04 1.99 2.02 1a23A1 GLU 139 HG2 0.05 -0.01 0.06 -0.04 2.34 2.39 1a23A1 GLU 139 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 1a23A1 LYS 140 H 0.12 0.44 -0.63 -0.55 8.42 7.80 1a23A1 LYS 140 HA 0.04 0.04 0.42 -0.75 4.32 4.06 1a23A1 LYS 140 HB2 0.08 0.23 0.05 -0.04 1.87 2.18 1a23A1 LYS 140 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 1a23A1 LYS 140 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.36 1a23A1 LYS 140 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.38 1a23A1 LYS 140 HD2 0.05 -0.01 -0.14 -0.04 1.69 1.55 1a23A1 LYS 140 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 1a23A1 LYS 140 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1a23A1 LYS 140 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 1a23A1 ALA 141 H 0.10 0.69 -0.06 -0.55 8.40 8.57 1a23A1 ALA 141 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1a23A1 ALA 141 HB3 -0.05 0.04 0.16 -0.04 1.41 1.51 1a23A1 ALA 142 H 0.21 0.48 -0.22 -0.55 8.40 8.32 1a23A1 ALA 142 HA -0.24 -0.03 0.25 -0.75 4.34 3.56 1a23A1 ALA 142 HB3 -0.11 0.02 -0.05 -0.04 1.41 1.23 1a23A1 ALA 143 H 0.02 0.27 -0.52 -0.55 8.40 7.62 1a23A1 ALA 143 HA -0.07 0.06 0.57 -0.75 4.34 4.15 1a23A1 ALA 143 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.48 1a23A1 ASP 144 H -0.03 0.59 -0.12 -0.55 8.40 8.30 1a23A1 ASP 144 HA -0.06 0.09 0.57 -0.75 4.63 4.48 1a23A1 ASP 144 HB2 -0.06 -0.04 0.04 -0.04 2.71 2.61 1a23A1 ASP 144 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.57 1a23A1 VAL 145 H -0.11 0.40 0.02 -0.55 8.24 8.00 1a23A1 VAL 145 HA -0.35 0.18 0.49 -0.75 4.13 3.69 1a23A1 VAL 145 HB -1.50 -0.08 0.01 -0.04 2.12 0.50 1a23A1 VAL 145 HG13 -0.24 -0.02 -0.02 -0.04 0.97 0.66 1a23A1 VAL 145 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1a23A1 GLN 146 H -0.19 0.10 -0.64 -0.55 8.47 7.19 1a23A1 GLN 146 HA -0.17 0.07 0.36 -0.75 4.36 3.87 1a23A1 GLN 146 HB2 -0.16 0.07 -0.38 -0.04 2.15 1.64 1a23A1 GLN 146 HB3 -0.16 -0.04 0.08 -0.04 2.02 1.86 1a23A1 GLN 146 HG2 -0.12 -0.04 -0.00 -0.04 2.40 2.20 1a23A1 GLN 146 HG3 -0.11 0.01 0.05 -0.04 2.39 2.29 1a23A1 GLN 146 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1a23A1 GLN 146 HE22 -0.06 -0.04 -0.02 -0.04 7.69 7.53 1a23A1 LEU 147 H -0.29 0.25 -0.82 -0.55 8.37 6.96 1a23A1 LEU 147 HA -0.13 -0.07 0.21 -0.75 4.35 3.61 1a23A1 LEU 147 HB2 -0.91 -0.04 -0.22 -0.04 1.64 0.43 1a23A1 LEU 147 HB3 -0.66 0.31 0.04 -0.04 1.64 1.29 1a23A1 LEU 147 HG -1.00 -0.04 -0.21 -0.04 1.64 0.34 1a23A1 LEU 147 HD13 -0.40 -0.02 -0.12 -0.04 0.93 0.35 1a23A1 LEU 147 HD23 -0.76 -0.02 -0.14 -0.04 0.89 -0.07 1a23A1 ARG 148 H -0.12 0.05 0.02 -0.55 8.46 7.85 1a23A1 ARG 148 HA -0.15 0.14 0.48 -0.75 4.34 4.06 1a23A1 ARG 148 HB2 -0.07 0.09 -0.47 -0.04 1.90 1.40 1a23A1 ARG 148 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.72 1a23A1 ARG 148 HG2 0.02 -0.04 0.16 -0.04 1.67 1.77 1a23A1 ARG 148 HG3 -0.04 0.06 0.06 -0.04 1.67 1.72 1a23A1 ARG 148 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1a23A1 ARG 148 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 1a23A1 GLY 149 H -0.00 -0.02 -0.08 -0.55 8.43 7.78 1a23A1 GLY 149 HA2 0.19 0.00 0.33 -0.51 4.01 4.02 1a23A1 GLY 149 HA3 0.07 0.17 0.42 -0.51 4.01 4.16 1a23A1 VAL 150 H 0.19 0.12 0.06 -0.55 8.24 8.06 1a23A1 VAL 150 HA 0.07 0.05 0.50 -0.75 4.13 3.99 1a23A1 VAL 150 HB 0.01 -0.04 -0.02 -0.04 2.12 2.02 1a23A1 VAL 150 HG13 0.18 0.00 -0.15 -0.04 0.97 0.95 1a23A1 VAL 150 HG23 -0.05 0.01 0.03 -0.04 0.95 0.89 1a23A1 PRO 151 HA -0.01 0.07 0.49 -0.51 4.44 4.49 1a23A1 PRO 151 HB2 -0.27 0.09 -0.04 -0.04 2.28 2.02 1a23A1 PRO 151 HB3 -0.32 -0.07 0.11 -0.04 2.02 1.70 1a23A1 PRO 151 HG2 -0.34 0.06 0.06 -0.04 2.03 1.77 1a23A1 PRO 151 HG3 -0.68 -0.07 0.05 -0.04 2.03 1.29 1a23A1 PRO 151 HD2 -0.25 0.17 0.22 -0.04 3.68 3.78 1a23A1 PRO 151 HD3 -0.24 -0.05 0.25 -0.04 3.65 3.57 1a23A1 ALA 152 H 0.09 0.43 0.36 -0.55 8.40 8.73 1a23A1 ALA 152 HA -0.11 0.22 0.90 -0.75 4.34 4.59 1a23A1 ALA 152 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.32 1a23A1 MET 153 H -0.41 0.28 0.18 -0.55 8.47 7.98 1a23A1 MET 153 HA -0.18 0.45 1.04 -0.75 4.52 5.08 1a23A1 MET 153 HB2 -0.02 -0.05 -0.19 -0.04 2.15 1.86 1a23A1 MET 153 HB3 -0.13 -0.12 0.05 -0.04 2.03 1.79 1a23A1 MET 153 HG2 -0.04 0.16 -0.12 -0.04 2.63 2.58 1a23A1 MET 153 HG3 0.04 -0.03 -0.14 -0.04 2.56 2.38 1a23A1 MET 153 HE3 0.01 0.00 -0.11 -0.04 2.10 1.97 1a23A1 PHE 154 H -0.02 0.71 0.30 -0.55 8.34 8.78 1a23A1 PHE 154 HA 0.06 0.21 0.91 -0.75 4.62 5.04 1a23A1 PHE 154 HB2 0.05 -0.03 0.15 -0.04 3.15 3.29 1a23A1 PHE 154 HB3 0.05 -0.05 -0.04 -0.04 3.06 2.97 1a23A1 PHE 154 HD2 0.21 0.01 -0.13 -0.04 7.28 7.33 1a23A1 PHE 154 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 1a23A1 PHE 154 HZ -0.06 -0.09 -0.09 -0.04 7.32 7.04 1a23A1 VAL 155 H 0.17 1.04 0.37 -0.55 8.24 9.27 1a23A1 VAL 155 HA 0.04 0.19 0.51 -0.75 4.13 4.12 1a23A1 VAL 155 HB 0.07 -0.03 0.26 -0.04 2.12 2.37 1a23A1 VAL 155 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 1a23A1 VAL 155 HG23 -0.07 -0.02 0.03 -0.04 0.95 0.86 1a23A1 ASN 156 H 0.04 0.31 0.22 -0.55 8.53 8.56 1a23A1 ASN 156 HA 0.03 0.10 -0.27 -0.75 4.76 3.87 1a23A1 ASN 156 HB2 0.03 -0.00 -0.26 -0.04 2.88 2.60 1a23A1 ASN 156 HB3 0.08 0.03 -0.05 -0.04 2.79 2.81 1a23A1 ASN 156 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 1a23A1 ASN 156 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68 1a23A1 GLY 157 H 0.10 0.12 -0.93 -0.55 8.43 7.17 1a23A1 GLY 157 HA2 0.03 -0.03 0.16 -0.51 4.01 3.66 1a23A1 GLY 157 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 1a23A1 LYS 158 H 0.14 0.04 -0.13 -0.55 8.42 7.92 1a23A1 LYS 158 HA -0.06 0.06 0.51 -0.75 4.32 4.07 1a23A1 LYS 158 HB2 0.13 0.16 -0.45 -0.04 1.87 1.67 1a23A1 LYS 158 HB3 0.40 -0.00 -0.12 -0.04 1.79 2.03 1a23A1 LYS 158 HG2 -0.08 -0.05 0.10 -0.04 1.46 1.39 1a23A1 LYS 158 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1a23A1 LYS 158 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.69 1a23A1 LYS 158 HD3 0.32 0.01 -0.08 -0.04 1.68 1.89 1a23A1 LYS 158 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.06 1a23A1 LYS 158 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1a23A1 TYR 159 H 0.27 0.33 0.21 -0.55 8.29 8.56 1a23A1 TYR 159 HA 0.10 0.21 1.01 -0.75 4.56 5.12 1a23A1 TYR 159 HB2 0.06 0.00 0.13 -0.04 3.06 3.22 1a23A1 TYR 159 HB3 0.27 0.01 -0.07 -0.04 2.98 3.15 1a23A1 TYR 159 HD2 0.16 -0.03 -0.21 -0.04 7.15 7.02 1a23A1 TYR 159 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.78 1a23A1 GLN 160 H 0.12 0.58 0.26 -0.55 8.47 8.88 1a23A1 GLN 160 HA 0.04 0.19 1.19 -0.75 4.36 5.04 1a23A1 GLN 160 HB2 -0.17 0.06 0.17 -0.04 2.15 2.16 1a23A1 GLN 160 HB3 0.52 -0.12 0.04 -0.04 2.02 2.41 1a23A1 GLN 160 HG2 0.08 0.14 0.04 -0.04 2.40 2.63 1a23A1 GLN 160 HG3 0.04 0.06 0.00 -0.04 2.39 2.45 1a23A1 GLN 160 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1a23A1 GLN 160 HE22 0.07 -0.02 -0.06 -0.04 7.69 7.64 1a23A1 LEU 161 H -0.10 0.22 0.21 -0.55 8.37 8.16 1a23A1 LEU 161 HA 0.03 0.14 0.62 -0.75 4.35 4.39 1a23A1 LEU 161 HB2 -0.13 -0.07 0.09 -0.04 1.64 1.49 1a23A1 LEU 161 HB3 -0.17 -0.05 0.16 -0.04 1.64 1.54 1a23A1 LEU 161 HG -0.16 -0.01 -0.03 -0.04 1.64 1.40 1a23A1 LEU 161 HD13 -0.55 -0.01 -0.05 -0.04 0.93 0.27 1a23A1 LEU 161 HD23 -0.19 0.01 -0.12 -0.04 0.89 0.55 1a23A1 ASN 162 H -0.02 0.30 0.20 -0.55 8.53 8.45 1a23A1 ASN 162 HA -0.00 0.19 0.78 -0.75 4.76 4.98 1a23A1 ASN 162 HB2 0.03 -0.08 -0.58 -0.04 2.88 2.22 1a23A1 ASN 162 HB3 0.04 0.09 0.05 -0.04 2.79 2.93 1a23A1 ASN 162 HD21 0.02 0.16 -0.12 -0.04 7.03 7.05 1a23A1 ASN 162 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1a23A1 PRO 163 HA 0.16 0.09 0.55 -0.51 4.44 4.73 1a23A1 PRO 163 HB2 0.00 0.01 0.12 -0.04 2.28 2.37 1a23A1 PRO 163 HB3 0.28 -0.02 0.09 -0.04 2.02 2.33 1a23A1 PRO 163 HG2 -0.04 0.24 -0.03 -0.04 2.03 2.16 1a23A1 PRO 163 HG3 0.04 -0.04 -0.05 -0.04 2.03 1.94 1a23A1 PRO 163 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 1a23A1 PRO 163 HD3 0.01 0.05 -0.12 -0.04 3.65 3.55 1a23A1 GLN 164 H 0.03 0.07 -0.79 -0.55 8.47 7.24 1a23A1 GLN 164 HA 0.02 0.06 0.26 -0.75 4.36 3.94 1a23A1 GLN 164 HB2 0.03 0.01 -0.03 -0.04 2.15 2.12 1a23A1 GLN 164 HB3 0.03 0.04 -0.17 -0.04 2.02 1.88 1a23A1 GLN 164 HG2 0.02 -0.00 0.07 -0.04 2.40 2.44 1a23A1 GLN 164 HG3 0.02 0.02 0.00 -0.04 2.39 2.39 1a23A1 GLN 164 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1a23A1 GLN 164 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 1a23A1 GLY 165 H 0.07 0.05 -0.74 -0.55 8.43 7.26 1a23A1 GLY 165 HA2 0.06 0.10 0.45 -0.51 4.01 4.11 1a23A1 GLY 165 HA3 0.05 0.03 0.32 -0.51 4.01 3.89 1a23A1 MET 166 H 0.12 0.39 -0.04 -0.55 8.47 8.39 1a23A1 MET 166 HA 0.14 0.18 0.97 -0.75 4.52 5.06 1a23A1 MET 166 HB2 0.27 0.01 0.11 -0.04 2.15 2.50 1a23A1 MET 166 HB3 0.50 -0.06 0.16 -0.04 2.03 2.60 1a23A1 MET 166 HG2 0.12 0.10 -0.08 -0.04 2.63 2.73 1a23A1 MET 166 HG3 0.14 -0.02 0.01 -0.04 2.56 2.65 1a23A1 MET 166 HE3 0.08 0.08 0.07 -0.04 2.10 2.29 1a23A1 ASP 167 H 0.11 0.29 -0.20 -0.55 8.40 8.05 1a23A1 ASP 167 HA 0.10 0.06 0.58 -0.75 4.63 4.62 1a23A1 ASP 167 HB2 0.14 0.06 -0.07 -0.04 2.71 2.79 1a23A1 ASP 167 HB3 0.09 0.02 -0.02 -0.04 2.70 2.75 1a23A1 THR 168 H 0.10 0.05 -0.07 -0.55 8.28 7.81 1a23A1 THR 168 HA 0.05 0.27 0.79 -0.75 4.39 4.75 1a23A1 THR 168 HB 0.05 0.10 0.06 -0.04 4.32 4.49 1a23A1 THR 168 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.23 1a23A1 SER 169 H 0.06 0.01 0.12 -0.55 8.46 8.10 1a23A1 SER 169 HA 0.03 0.15 0.45 -0.75 4.49 4.37 1a23A1 SER 169 HB2 0.03 -0.04 -0.20 -0.04 3.95 3.70 1a23A1 SER 169 HB3 0.02 -0.01 0.18 -0.04 3.93 4.08 1a23A1 ASN 170 H 0.06 0.06 0.03 -0.55 8.53 8.14 1a23A1 ASN 170 HA 0.04 0.21 0.79 -0.75 4.76 5.05 1a23A1 ASN 170 HB2 0.07 -0.00 0.06 -0.04 2.88 2.97 1a23A1 ASN 170 HB3 0.07 -0.23 0.20 -0.04 2.79 2.78 1a23A1 ASN 170 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1a23A1 ASN 170 HD22 0.03 0.09 -0.00 -0.04 7.74 7.81 1a23A1 MET 171 H 0.03 0.30 0.06 -0.55 8.47 8.32 1a23A1 MET 171 HA 0.06 0.11 0.48 -0.75 4.52 4.41 1a23A1 MET 171 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 1a23A1 MET 171 HB3 -0.04 0.07 0.10 -0.04 2.03 2.11 1a23A1 MET 171 HG2 -0.08 0.05 0.03 -0.04 2.63 2.59 1a23A1 MET 171 HG3 -0.01 -0.09 -0.00 -0.04 2.56 2.41 1a23A1 MET 171 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 1a23A1 ASP 172 H 0.05 -0.00 -0.37 -0.55 8.40 7.53 1a23A1 ASP 172 HA 0.04 0.16 0.41 -0.75 4.63 4.49 1a23A1 ASP 172 HB2 0.04 -0.07 0.12 -0.04 2.71 2.76 1a23A1 ASP 172 HB3 0.04 0.09 -0.03 -0.04 2.70 2.75 1a23A1 VAL 173 H 0.08 0.09 -0.06 -0.55 8.24 7.80 1a23A1 VAL 173 HA 0.07 0.08 0.41 -0.75 4.13 3.93 1a23A1 VAL 173 HB 0.09 0.01 0.14 -0.04 2.12 2.32 1a23A1 VAL 173 HG13 0.06 0.02 -0.08 -0.04 0.97 0.94 1a23A1 VAL 173 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 1a23A1 PHE 174 H 0.23 0.32 -0.33 -0.55 8.34 8.00 1a23A1 PHE 174 HA 0.11 0.04 0.39 -0.75 4.62 4.41 1a23A1 PHE 174 HB2 0.09 -0.01 0.11 -0.04 3.15 3.29 1a23A1 PHE 174 HB3 0.06 0.06 0.15 -0.04 3.06 3.29 1a23A1 PHE 174 HD2 0.06 0.02 -0.26 -0.04 7.28 7.05 1a23A1 PHE 174 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1a23A1 PHE 174 HZ 0.42 0.01 -0.01 -0.04 7.32 7.70 1a23A1 VAL 175 H 0.25 0.51 -0.14 -0.55 8.24 8.31 1a23A1 VAL 175 HA 0.16 0.00 0.45 -0.75 4.13 3.99 1a23A1 VAL 175 HB 0.06 0.08 0.18 -0.04 2.12 2.40 1a23A1 VAL 175 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 1a23A1 VAL 175 HG23 0.02 -0.05 0.09 -0.04 0.95 0.98 1a23A1 GLN 176 H 0.10 0.41 -0.29 -0.55 8.47 8.14 1a23A1 GLN 176 HA 0.06 0.12 0.59 -0.75 4.36 4.38 1a23A1 GLN 176 HB2 0.06 0.10 0.11 -0.04 2.15 2.37 1a23A1 GLN 176 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 1a23A1 GLN 176 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 1a23A1 GLN 176 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.35 1a23A1 GLN 176 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 1a23A1 GLN 176 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1a23A1 GLN 177 H 0.07 0.79 0.18 -0.55 8.47 8.96 1a23A1 GLN 177 HA 0.10 0.03 0.40 -0.75 4.36 4.14 1a23A1 GLN 177 HB2 0.04 0.24 0.18 -0.04 2.15 2.57 1a23A1 GLN 177 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1a23A1 GLN 177 HG2 0.16 -0.02 0.04 -0.04 2.40 2.53 1a23A1 GLN 177 HG3 0.07 -0.01 0.05 -0.04 2.39 2.47 1a23A1 GLN 177 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1a23A1 GLN 177 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1a23A1 TYR 178 H 0.04 0.51 -0.24 -0.55 8.29 8.06 1a23A1 TYR 178 HA -0.18 -0.01 0.42 -0.75 4.56 4.04 1a23A1 TYR 178 HB2 -0.53 0.04 0.16 -0.04 3.06 2.68 1a23A1 TYR 178 HB3 -0.05 0.01 0.18 -0.04 2.98 3.08 1a23A1 TYR 178 HD2 -0.15 0.03 -0.30 -0.04 7.15 6.68 1a23A1 TYR 178 HE2 0.20 0.01 -0.09 -0.04 6.85 6.92 1a23A1 ALA 179 H 0.19 0.41 -0.24 -0.55 8.40 8.21 1a23A1 ALA 179 HA 0.17 -0.00 0.38 -0.75 4.34 4.13 1a23A1 ALA 179 HB3 0.07 0.07 0.13 -0.04 1.41 1.64 1a23A1 ASP 180 H 0.05 0.39 -0.58 -0.55 8.40 7.72 1a23A1 ASP 180 HA 0.04 0.04 0.52 -0.75 4.63 4.47 1a23A1 ASP 180 HB2 0.08 0.18 0.12 -0.04 2.71 3.05 1a23A1 ASP 180 HB3 0.18 0.03 0.04 -0.04 2.70 2.91 1a23A1 THR 181 H -0.12 0.55 -0.04 -0.55 8.28 8.12 1a23A1 THR 181 HA -0.55 0.02 0.44 -0.75 4.39 3.54 1a23A1 THR 181 HB -0.45 -0.00 -0.02 -0.04 4.32 3.80 1a23A1 THR 181 HG23 -0.89 -0.03 -0.03 -0.04 1.22 0.23 1a23A1 VAL 182 H -0.19 0.49 -0.19 -0.55 8.24 7.79 1a23A1 VAL 182 HA -0.22 0.04 0.43 -0.75 4.13 3.63 1a23A1 VAL 182 HB -0.02 0.10 0.05 -0.04 2.12 2.20 1a23A1 VAL 182 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.79 1a23A1 VAL 182 HG23 -0.20 0.03 -0.04 -0.04 0.95 0.69 1a23A1 LYS 183 H -0.06 0.34 -0.28 -0.55 8.42 7.87 1a23A1 LYS 183 HA -0.03 0.12 0.45 -0.75 4.32 4.10 1a23A1 LYS 183 HB2 0.01 0.27 0.28 -0.04 1.87 2.39 1a23A1 LYS 183 HB3 0.03 -0.03 0.14 -0.04 1.79 1.89 1a23A1 LYS 183 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1a23A1 LYS 183 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1a23A1 LYS 183 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1a23A1 LYS 183 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1a23A1 LYS 183 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 1a23A1 LYS 183 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1a23A1 TYR 184 H 0.02 0.53 -0.09 -0.55 8.29 8.20 1a23A1 TYR 184 HA -0.07 0.07 0.50 -0.75 4.56 4.31 1a23A1 TYR 184 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.01 1a23A1 TYR 184 HB3 -0.10 0.15 0.14 -0.04 2.98 3.13 1a23A1 TYR 184 HD2 -0.25 -0.01 -0.03 -0.04 7.15 6.83 1a23A1 TYR 184 HE2 -0.32 0.01 -0.09 -0.04 6.85 6.41 1a23A1 LEU 185 H -0.43 0.43 -0.28 -0.55 8.37 7.54 1a23A1 LEU 185 HA -0.93 -0.01 0.31 -0.75 4.35 2.96 1a23A1 LEU 185 HB2 -0.35 0.06 0.26 -0.04 1.64 1.58 1a23A1 LEU 185 HB3 -0.30 -0.06 0.05 -0.04 1.64 1.30 1a23A1 LEU 185 HG -0.42 -0.11 -0.09 -0.04 1.64 0.97 1a23A1 LEU 185 HD13 -0.29 -0.03 -0.02 -0.04 0.93 0.55 1a23A1 LEU 185 HD23 -1.03 -0.05 0.00 -0.04 0.89 -0.23 1a23A1 SER 186 H -0.20 0.34 -0.80 -0.55 8.46 7.26 1a23A1 SER 186 HA -0.10 -0.03 0.44 -0.75 4.49 4.05 1a23A1 SER 186 HB2 -0.05 -0.11 0.06 -0.04 3.95 3.81 1a23A1 SER 186 HB3 -0.07 0.12 0.14 -0.04 3.93 4.07 1a23A1 GLU 187 H -0.14 0.48 -0.33 -0.55 8.60 8.06 1a23A1 GLU 187 HA -0.03 0.03 0.56 -0.75 4.29 4.09 1a23A1 GLU 187 HB2 0.05 0.06 0.18 -0.04 2.09 2.34 1a23A1 GLU 187 HB3 0.08 -0.02 0.16 -0.04 1.99 2.16 1a23A1 GLU 187 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1a23A1 GLU 187 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1a23A1 LYS 188 H -0.18 0.30 -0.84 -0.55 8.42 7.15 1a23A1 LYS 188 HA -0.22 0.00 0.34 -0.75 4.32 3.69 1a23A1 LYS 188 HB2 -0.20 0.23 0.13 -0.04 1.87 1.98 1a23A1 LYS 188 HB3 -0.18 -0.10 -0.12 -0.04 1.79 1.35 1a23A1 LYS 188 HG2 -0.49 0.05 0.13 -0.04 1.46 1.11 1a23A1 LYS 188 HG3 -0.46 -0.10 -0.00 -0.04 1.46 0.86 1a23A1 LYS 188 HD2 -0.32 0.08 0.06 -0.04 1.69 1.47 1a23A1 LYS 188 HD3 -0.73 -0.05 -0.06 -0.04 1.68 0.81 1a23A1 LYS 188 HE2 -0.78 -0.07 -0.05 -0.04 2.99 2.05 1a23A1 LYS 188 HE3 -1.66 -0.01 -0.06 -0.04 2.99 1.22 1a23A1 LYS 189 H -0.06 0.07 -0.26 -0.55 8.42 7.62 1a23A1 LYS 189 HA -0.01 0.05 0.14 -0.75 4.32 3.75 1a23A1 LYS 189 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1a23A1 LYS 189 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 1a23A1 LYS 189 HG2 -0.02 0.08 0.00 -0.04 1.46 1.48 1a23A1 LYS 189 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 1a23A1 LYS 189 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1a23A1 LYS 189 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1a23A1 LYS 189 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1a23A1 LYS 189 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01