============================================================================= 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. TRP 14 1.040 101.469 51.407 -15.287 -99.200 -91.000 TRP6 14 1.020 99.165 51.458 -14.803 -99.200 -91.000 HIS 20 0.900 96.867 56.032 -24.923 -99.200 -91.000 TYR 24 0.840 94.170 53.218 -20.903 -99.200 -91.000 PHE 33 1.000 83.917 59.432 -8.868 -99.200 -91.000 PHE 36 1.000 81.370 49.168 -7.742 -99.200 -91.000 TYR 42 0.840 85.004 58.038 1.049 -99.200 -91.000 PHE 43 1.000 86.920 61.423 -5.137 -99.200 -91.000 HIS 45 0.900 86.591 67.561 -2.801 -99.200 -91.000 PHE 46 1.000 87.498 65.889 -7.292 -99.200 -91.000 HIS 50 0.900 81.925 62.060 -20.593 -99.200 -91.000 HIS 58 0.900 91.819 61.938 -7.435 -99.200 -91.000 HIS 72 0.900 110.345 53.739 -7.215 -99.200 -91.000 HIS 87 0.900 95.129 58.022 -0.156 -99.200 -91.000 HIS 89 0.900 98.320 59.663 9.851 -99.200 -91.000 PHE 98 1.000 92.249 52.698 -0.380 -99.200 -91.000 HIS 103 0.900 85.061 44.934 -10.886 -99.200 -91.000 HIS 112 0.900 90.972 51.943 -22.968 -99.200 -91.000 PHE 117 1.000 92.340 41.936 -17.757 -99.200 -91.000 HIS 122 0.900 91.153 38.994 -14.421 -99.200 -91.000 PHE 128 1.000 100.930 47.175 -9.023 -99.200 -91.000 TYR 140 0.840 93.044 54.143 6.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0zA1 VAL 1 HA -0.00 -0.07 0.21 -0.75 4.13 3.51 1a0zA1 VAL 1 HB -0.00 -0.05 0.00 -0.04 2.12 2.03 1a0zA1 VAL 1 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1a0zA1 VAL 1 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1a0zA1 LEU 2 H 0.02 0.12 0.08 -0.55 8.37 8.03 1a0zA1 LEU 2 HA 0.02 -0.01 0.62 -0.75 4.35 4.22 1a0zA1 LEU 2 HB2 0.04 0.03 0.12 -0.04 1.64 1.80 1a0zA1 LEU 2 HB3 0.04 -0.04 0.01 -0.04 1.64 1.62 1a0zA1 LEU 2 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 1a0zA1 LEU 2 HD13 0.19 0.01 -0.00 -0.04 0.93 1.08 1a0zA1 LEU 2 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.73 1a0zA1 SER 3 H 0.01 0.07 0.24 -0.55 8.46 8.23 1a0zA1 SER 3 HA 0.00 0.22 0.57 -0.75 4.49 4.53 1a0zA1 SER 3 HB2 0.00 0.04 0.19 -0.04 3.95 4.14 1a0zA1 SER 3 HB3 0.00 0.16 0.14 -0.04 3.93 4.20 1a0zA1 PRO 4 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1a0zA1 PRO 4 HB2 -0.00 0.03 0.04 -0.04 2.28 2.30 1a0zA1 PRO 4 HB3 -0.00 0.09 0.11 -0.04 2.02 2.17 1a0zA1 PRO 4 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 1a0zA1 PRO 4 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 1a0zA1 PRO 4 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 1a0zA1 PRO 4 HD3 0.00 0.22 0.26 -0.04 3.65 4.08 1a0zA1 ALA 5 H -0.00 0.16 -0.11 -0.55 8.40 7.90 1a0zA1 ALA 5 HA -0.00 0.10 0.38 -0.75 4.34 4.07 1a0zA1 ALA 5 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1a0zA1 ASP 6 H 0.00 0.07 -0.32 -0.55 8.40 7.61 1a0zA1 ASP 6 HA 0.00 0.05 0.44 -0.75 4.63 4.37 1a0zA1 ASP 6 HB2 0.02 0.12 0.13 -0.04 2.71 2.93 1a0zA1 ASP 6 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 1a0zA1 LYS 7 H -0.00 0.47 -0.21 -0.55 8.42 8.12 1a0zA1 LYS 7 HA -0.05 0.05 0.42 -0.75 4.32 3.98 1a0zA1 LYS 7 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1a0zA1 LYS 7 HB3 -0.03 0.01 0.07 -0.04 1.79 1.79 1a0zA1 LYS 7 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.35 1a0zA1 LYS 7 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1a0zA1 LYS 7 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1a0zA1 LYS 7 HD3 0.02 0.02 -0.09 -0.04 1.68 1.60 1a0zA1 LYS 7 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 1a0zA1 LYS 7 HE3 0.01 0.12 -0.28 -0.04 2.99 2.80 1a0zA1 THR 8 H -0.01 0.45 -0.25 -0.55 8.28 7.92 1a0zA1 THR 8 HA -0.01 0.03 0.39 -0.75 4.39 4.04 1a0zA1 THR 8 HB -0.01 0.12 0.20 -0.04 4.32 4.59 1a0zA1 THR 8 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1a0zA1 ASN 9 H -0.01 0.58 -0.06 -0.55 8.53 8.49 1a0zA1 ASN 9 HA 0.00 -0.00 0.45 -0.75 4.76 4.45 1a0zA1 ASN 9 HB2 -0.01 0.13 0.25 -0.04 2.88 3.21 1a0zA1 ASN 9 HB3 0.00 -0.07 0.08 -0.04 2.79 2.76 1a0zA1 ASN 9 HD21 -0.01 -0.08 -0.10 -0.04 7.03 6.79 1a0zA1 ASN 9 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1a0zA1 VAL 10 H -0.06 0.68 -0.13 -0.55 8.24 8.19 1a0zA1 VAL 10 HA -0.03 -0.03 0.40 -0.75 4.13 3.72 1a0zA1 VAL 10 HB -0.26 0.15 0.13 -0.04 2.12 2.10 1a0zA1 VAL 10 HG13 -0.89 -0.01 -0.15 -0.04 0.97 -0.12 1a0zA1 VAL 10 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.69 1a0zA1 LYS 11 H -0.06 0.67 -0.05 -0.55 8.42 8.42 1a0zA1 LYS 11 HA 0.01 0.01 0.47 -0.75 4.32 4.05 1a0zA1 LYS 11 HB2 -0.02 0.07 0.17 -0.04 1.87 2.06 1a0zA1 LYS 11 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 1a0zA1 LYS 11 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 1a0zA1 LYS 11 HG3 -0.07 0.31 0.11 -0.04 1.46 1.77 1a0zA1 LYS 11 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1a0zA1 LYS 11 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1a0zA1 LYS 11 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.92 1a0zA1 LYS 11 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.84 1a0zA1 ALA 12 H 0.01 0.51 -0.29 -0.55 8.40 8.09 1a0zA1 ALA 12 HA 0.03 0.01 0.40 -0.75 4.34 4.03 1a0zA1 ALA 12 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1a0zA1 ALA 13 H 0.07 0.56 0.05 -0.55 8.40 8.53 1a0zA1 ALA 13 HA 0.07 0.04 0.51 -0.75 4.34 4.20 1a0zA1 ALA 13 HB3 0.15 0.01 0.05 -0.04 1.41 1.58 1a0zA1 TRP 14 H 0.24 0.68 -0.11 -0.55 7.97 8.24 1a0zA1 TRP 14 HA 0.03 0.01 0.47 -0.75 4.62 4.38 1a0zA1 TRP 14 HB2 -0.08 0.07 0.10 -0.04 3.23 3.28 1a0zA1 TRP 14 HB3 -0.06 0.08 0.03 -0.04 3.23 3.24 1a0zA1 TRP 14 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.13 1a0zA1 TRP 14 HE1 0.02 -0.02 -0.00 -0.04 10.20 10.16 1a0zA1 TRP 14 HE3 0.06 0.01 -0.07 -0.04 7.59 7.54 1a0zA1 TRP 14 HZ2 0.05 0.02 0.02 -0.04 7.44 7.49 1a0zA1 TRP 14 HZ3 0.13 0.01 -0.07 -0.04 7.13 7.15 1a0zA1 TRP 14 HH2 0.10 -0.01 -0.04 -0.04 7.19 7.20 1a0zA1 GLY 15 H 0.10 0.30 -0.48 -0.55 8.43 7.80 1a0zA1 GLY 15 HA2 0.01 -0.00 0.47 -0.51 4.01 3.98 1a0zA1 GLY 15 HA3 0.02 0.13 0.30 -0.51 4.01 3.95 1a0zA1 LYS 16 H -0.01 0.35 -0.21 -0.55 8.42 7.98 1a0zA1 LYS 16 HA -0.02 0.03 0.40 -0.75 4.32 3.98 1a0zA1 LYS 16 HB2 0.01 0.12 0.08 -0.04 1.87 2.04 1a0zA1 LYS 16 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 1a0zA1 LYS 16 HG2 0.02 0.31 0.15 -0.04 1.46 1.90 1a0zA1 LYS 16 HG3 0.02 -0.09 0.04 -0.04 1.46 1.40 1a0zA1 LYS 16 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1a0zA1 LYS 16 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1a0zA1 LYS 16 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1a0zA1 LYS 16 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1a0zA1 VAL 17 H -0.21 0.22 -0.44 -0.55 8.24 7.26 1a0zA1 VAL 17 HA -0.12 0.04 0.37 -0.75 4.13 3.67 1a0zA1 VAL 17 HB -1.00 0.24 0.15 -0.04 2.12 1.47 1a0zA1 VAL 17 HG13 -0.84 -0.03 -0.17 -0.04 0.97 -0.10 1a0zA1 VAL 17 HG23 -0.33 0.11 0.03 -0.04 0.95 0.71 1a0zA1 GLY 18 H -0.32 0.42 -0.21 -0.55 8.43 7.76 1a0zA1 GLY 18 HA2 -0.17 0.11 0.33 -0.51 4.01 3.76 1a0zA1 GLY 18 HA3 -0.15 0.00 0.33 -0.51 4.01 3.69 1a0zA1 ALA 19 H -0.21 0.21 0.22 -0.55 8.40 8.07 1a0zA1 ALA 19 HA -0.19 0.06 0.50 -0.75 4.34 3.96 1a0zA1 ALA 19 HB3 -0.27 0.02 0.13 -0.04 1.41 1.25 1a0zA1 HIS 20 H -0.38 0.66 -0.21 -0.55 8.41 7.94 1a0zA1 HIS 20 HA -0.35 0.08 0.66 -0.75 4.63 4.26 1a0zA1 HIS 20 HB2 -0.80 0.32 0.10 -0.04 3.26 2.84 1a0zA1 HIS 20 HB3 -1.40 -0.11 0.10 -0.04 3.20 1.75 1a0zA1 HIS 20 HD2 -0.18 0.19 0.07 -0.04 6.97 7.01 1a0zA1 HIS 20 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.63 1a0zA1 ALA 21 H -0.34 0.48 -0.44 -0.55 8.40 7.56 1a0zA1 ALA 21 HA -0.37 0.05 0.31 -0.75 4.34 3.58 1a0zA1 ALA 21 HB3 -0.07 0.04 0.03 -0.04 1.41 1.38 1a0zA1 GLY 22 H -0.09 0.23 -0.14 -0.55 8.43 7.88 1a0zA1 GLY 22 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 1a0zA1 GLY 22 HA3 -0.02 0.09 0.24 -0.51 4.01 3.81 1a0zA1 GLU 23 H -0.12 0.22 -0.37 -0.55 8.60 7.79 1a0zA1 GLU 23 HA 0.02 0.05 0.51 -0.75 4.29 4.11 1a0zA1 GLU 23 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1a0zA1 GLU 23 HB3 -0.12 0.22 0.15 -0.04 1.99 2.20 1a0zA1 GLU 23 HG2 0.10 -0.02 -0.14 -0.04 2.34 2.24 1a0zA1 GLU 23 HG3 0.05 -0.03 0.01 -0.04 2.34 2.34 1a0zA1 TYR 24 H -0.07 0.54 -0.06 -0.55 8.29 8.15 1a0zA1 TYR 24 HA -0.09 0.03 0.45 -0.75 4.56 4.20 1a0zA1 TYR 24 HB2 -0.10 0.16 0.14 -0.04 3.06 3.22 1a0zA1 TYR 24 HB3 -0.06 -0.05 -0.02 -0.04 2.98 2.80 1a0zA1 TYR 24 HD2 -0.30 -0.09 -0.14 -0.04 7.15 6.58 1a0zA1 TYR 24 HE2 -0.55 -0.01 -0.05 -0.04 6.85 6.21 1a0zA1 GLY 25 H 0.10 0.59 -0.09 -0.55 8.43 8.49 1a0zA1 GLY 25 HA2 0.12 -0.00 0.38 -0.51 4.01 4.00 1a0zA1 GLY 25 HA3 0.09 0.23 0.33 -0.51 4.01 4.15 1a0zA1 ALA 26 H 0.06 0.54 -0.17 -0.55 8.40 8.28 1a0zA1 ALA 26 HA 0.06 0.03 0.44 -0.75 4.34 4.11 1a0zA1 ALA 26 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1a0zA1 GLU 27 H 0.08 0.41 -0.37 -0.55 8.60 8.17 1a0zA1 GLU 27 HA 0.07 -0.01 0.40 -0.75 4.29 3.99 1a0zA1 GLU 27 HB2 0.10 0.07 0.11 -0.04 2.09 2.33 1a0zA1 GLU 27 HB3 0.06 0.10 0.14 -0.04 1.99 2.25 1a0zA1 GLU 27 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.09 1a0zA1 GLU 27 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 1a0zA1 ALA 28 H 0.05 0.72 -0.05 -0.55 8.40 8.56 1a0zA1 ALA 28 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1a0zA1 ALA 28 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1a0zA1 LEU 29 H -0.03 0.52 -0.20 -0.55 8.37 8.11 1a0zA1 LEU 29 HA -0.35 0.00 0.38 -0.75 4.35 3.63 1a0zA1 LEU 29 HB2 -0.03 0.14 0.14 -0.04 1.64 1.85 1a0zA1 LEU 29 HB3 -0.33 -0.05 -0.03 -0.04 1.64 1.19 1a0zA1 LEU 29 HG -0.02 0.12 0.02 -0.04 1.64 1.72 1a0zA1 LEU 29 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.91 1a0zA1 LEU 29 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1a0zA1 GLU 30 H -0.01 0.51 -0.21 -0.55 8.60 8.34 1a0zA1 GLU 30 HA 0.19 0.01 0.36 -0.75 4.29 4.09 1a0zA1 GLU 30 HB2 0.11 -0.02 0.11 -0.04 2.09 2.25 1a0zA1 GLU 30 HB3 0.06 0.20 0.19 -0.04 1.99 2.41 1a0zA1 GLU 30 HG2 0.07 0.03 -0.20 -0.04 2.34 2.20 1a0zA1 GLU 30 HG3 0.12 -0.04 -0.04 -0.04 2.34 2.35 1a0zA1 ARG 31 H -0.01 0.66 -0.10 -0.55 8.46 8.46 1a0zA1 ARG 31 HA -0.01 0.00 0.44 -0.75 4.34 4.01 1a0zA1 ARG 31 HB2 -0.02 0.12 0.20 -0.04 1.90 2.16 1a0zA1 ARG 31 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.70 1a0zA1 ARG 31 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 1a0zA1 ARG 31 HG3 -0.01 0.11 0.06 -0.04 1.67 1.80 1a0zA1 ARG 31 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.14 1a0zA1 ARG 31 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.05 1a0zA1 MET 32 H -0.08 0.58 -0.26 -0.55 8.47 8.15 1a0zA1 MET 32 HA 0.22 -0.02 0.40 -0.75 4.52 4.36 1a0zA1 MET 32 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1a0zA1 MET 32 HB3 -0.31 0.11 0.15 -0.04 2.03 1.94 1a0zA1 MET 32 HG2 0.12 0.03 -0.21 -0.04 2.63 2.52 1a0zA1 MET 32 HG3 0.22 -0.06 -0.11 -0.04 2.56 2.58 1a0zA1 MET 32 HE3 -0.23 0.01 -0.07 -0.04 2.10 1.77 1a0zA1 PHE 33 H -0.20 0.68 -0.05 -0.55 8.34 8.22 1a0zA1 PHE 33 HA 0.08 -0.02 0.21 -0.75 4.62 4.13 1a0zA1 PHE 33 HB2 0.02 0.09 0.06 -0.04 3.15 3.27 1a0zA1 PHE 33 HB3 0.03 -0.05 -0.02 -0.04 3.06 2.98 1a0zA1 PHE 33 HD2 0.02 -0.04 -0.16 -0.04 7.28 7.07 1a0zA1 PHE 33 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 1a0zA1 PHE 33 HZ -1.38 -0.03 -0.09 -0.04 7.32 5.78 1a0zA1 LEU 34 H 0.10 0.39 -0.45 -0.55 8.37 7.86 1a0zA1 LEU 34 HA 0.06 0.07 0.64 -0.75 4.35 4.37 1a0zA1 LEU 34 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 1a0zA1 LEU 34 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.50 1a0zA1 LEU 34 HG 0.09 0.19 0.02 -0.04 1.64 1.90 1a0zA1 LEU 34 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 1a0zA1 LEU 34 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1a0zA1 SER 35 H -0.10 0.59 -0.01 -0.55 8.46 8.40 1a0zA1 SER 35 HA -0.28 0.05 0.64 -0.75 4.49 4.14 1a0zA1 SER 35 HB2 -0.49 0.10 0.14 -0.04 3.95 3.66 1a0zA1 SER 35 HB3 -1.36 -0.09 -0.03 -0.04 3.93 2.40 1a0zA1 PHE 36 H -0.00 0.86 -0.12 -0.55 8.34 8.52 1a0zA1 PHE 36 HA 0.06 0.12 0.75 -0.75 4.62 4.80 1a0zA1 PHE 36 HB2 0.07 0.01 0.19 -0.04 3.15 3.38 1a0zA1 PHE 36 HB3 0.07 -0.10 0.10 -0.04 3.06 3.08 1a0zA1 PHE 36 HD2 0.04 -0.01 0.01 -0.04 7.28 7.29 1a0zA1 PHE 36 HE2 0.09 0.00 -0.03 -0.04 7.38 7.40 1a0zA1 PHE 36 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.31 1a0zA1 PRO 37 HA 0.15 0.29 0.41 -0.51 4.44 4.79 1a0zA1 PRO 37 HB2 0.07 -0.03 -0.06 -0.04 2.28 2.22 1a0zA1 PRO 37 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1a0zA1 PRO 37 HG2 0.05 -0.01 0.02 -0.04 2.03 2.05 1a0zA1 PRO 37 HG3 0.04 0.16 0.01 -0.04 2.03 2.19 1a0zA1 PRO 37 HD2 0.10 0.05 0.08 -0.04 3.68 3.87 1a0zA1 PRO 37 HD3 0.01 0.30 -0.62 -0.04 3.65 3.30 1a0zA1 THR 38 H 0.16 0.13 -0.37 -0.55 8.28 7.65 1a0zA1 THR 38 HA 0.08 0.11 0.45 -0.75 4.39 4.27 1a0zA1 THR 38 HB 0.08 0.02 0.05 -0.04 4.32 4.42 1a0zA1 THR 38 HG23 0.07 0.01 0.00 -0.04 1.22 1.27 1a0zA1 THR 39 H 0.25 0.53 -0.26 -0.55 8.28 8.24 1a0zA1 THR 39 HA 0.40 0.03 0.48 -0.75 4.39 4.54 1a0zA1 THR 39 HB 0.29 -0.05 0.00 -0.04 4.32 4.51 1a0zA1 THR 39 HG23 0.17 -0.03 0.02 -0.04 1.22 1.34 1a0zA1 LYS 40 H 0.24 0.45 -0.41 -0.55 8.42 8.15 1a0zA1 LYS 40 HA 0.21 0.03 0.38 -0.75 4.32 4.20 1a0zA1 LYS 40 HB2 0.05 0.17 0.05 -0.04 1.87 2.10 1a0zA1 LYS 40 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 1a0zA1 LYS 40 HG2 -0.23 -0.08 0.03 -0.04 1.46 1.14 1a0zA1 LYS 40 HG3 0.18 0.07 0.12 -0.04 1.46 1.79 1a0zA1 LYS 40 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 1a0zA1 LYS 40 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1a0zA1 LYS 40 HE2 0.07 0.12 0.12 -0.04 2.99 3.26 1a0zA1 LYS 40 HE3 0.04 0.08 0.09 -0.04 2.99 3.16 1a0zA1 THR 41 H 0.05 0.41 -0.51 -0.55 8.28 7.69 1a0zA1 THR 41 HA -0.07 0.05 0.35 -0.75 4.39 3.96 1a0zA1 THR 41 HB -0.21 -0.03 0.11 -0.04 4.32 4.15 1a0zA1 THR 41 HG23 -0.05 -0.01 0.07 -0.04 1.22 1.20 1a0zA1 TYR 42 H 0.13 0.34 -0.52 -0.55 8.29 7.70 1a0zA1 TYR 42 HA -0.16 0.16 0.63 -0.75 4.56 4.43 1a0zA1 TYR 42 HB2 -0.17 0.13 0.06 -0.04 3.06 3.03 1a0zA1 TYR 42 HB3 -0.49 -0.04 0.08 -0.04 2.98 2.50 1a0zA1 TYR 42 HD2 -0.03 0.11 0.05 -0.04 7.15 7.24 1a0zA1 TYR 42 HE2 0.01 0.08 0.01 -0.04 6.85 6.91 1a0zA1 PHE 43 H 0.14 0.50 -0.42 -0.55 8.34 8.01 1a0zA1 PHE 43 HA -0.10 0.14 0.84 -0.75 4.62 4.75 1a0zA1 PHE 43 HB2 -0.32 0.05 0.09 -0.04 3.15 2.92 1a0zA1 PHE 43 HB3 -0.75 -0.12 0.07 -0.04 3.06 2.22 1a0zA1 PHE 43 HD2 -0.94 0.03 -0.09 -0.04 7.28 6.24 1a0zA1 PHE 43 HE2 -0.38 -0.01 -0.08 -0.04 7.38 6.87 1a0zA1 PHE 43 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 1a0zA1 PRO 44 HA 0.05 0.12 0.50 -0.51 4.44 4.61 1a0zA1 PRO 44 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1a0zA1 PRO 44 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1a0zA1 PRO 44 HG2 0.06 -0.03 -0.01 -0.04 2.03 2.01 1a0zA1 PRO 44 HG3 -0.02 0.11 0.02 -0.04 2.03 2.10 1a0zA1 PRO 44 HD2 0.13 0.20 -0.27 -0.04 3.68 3.70 1a0zA1 PRO 44 HD3 -0.01 0.28 -0.48 -0.04 3.65 3.40 1a0zA1 HIS 45 H 0.62 0.14 -0.30 -0.55 8.41 8.32 1a0zA1 HIS 45 HA 0.08 0.15 0.55 -0.75 4.63 4.66 1a0zA1 HIS 45 HB2 0.12 -0.03 0.12 -0.04 3.26 3.43 1a0zA1 HIS 45 HB3 0.06 0.02 0.02 -0.04 3.20 3.25 1a0zA1 HIS 45 HD2 0.20 -0.04 -0.04 -0.04 6.97 7.05 1a0zA1 HIS 45 HE1 -0.38 0.22 0.11 -0.04 7.75 7.65 1a0zA1 PHE 46 H 0.13 0.40 -0.59 -0.55 8.34 7.72 1a0zA1 PHE 46 HA -0.15 0.12 0.88 -0.75 4.62 4.71 1a0zA1 PHE 46 HB2 -0.11 0.22 -0.04 -0.04 3.15 3.18 1a0zA1 PHE 46 HB3 -0.16 0.01 -0.39 -0.04 3.06 2.49 1a0zA1 PHE 46 HD2 -0.46 0.00 -0.35 -0.04 7.28 6.42 1a0zA1 PHE 46 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.16 1a0zA1 PHE 46 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1a0zA1 ASP 47 H -0.11 0.08 0.12 -0.55 8.40 7.93 1a0zA1 ASP 47 HA -0.01 0.14 0.61 -0.75 4.63 4.61 1a0zA1 ASP 47 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 1a0zA1 ASP 47 HB3 -0.09 -0.12 0.24 -0.04 2.70 2.69 1a0zA1 LEU 48 H -0.03 0.25 0.13 -0.55 8.37 8.17 1a0zA1 LEU 48 HA -0.08 0.14 0.71 -0.75 4.35 4.37 1a0zA1 LEU 48 HB2 -0.12 0.04 0.07 -0.04 1.64 1.58 1a0zA1 LEU 48 HB3 -0.26 0.01 0.11 -0.04 1.64 1.45 1a0zA1 LEU 48 HG -0.13 0.10 -0.27 -0.04 1.64 1.30 1a0zA1 LEU 48 HD13 -0.39 0.02 0.01 -0.04 0.93 0.52 1a0zA1 LEU 48 HD23 -0.85 -0.01 -0.08 -0.04 0.89 -0.09 1a0zA1 SER 49 H -0.02 -0.04 -0.29 -0.55 8.46 7.57 1a0zA1 SER 49 HA 0.03 0.11 0.41 -0.75 4.49 4.28 1a0zA1 SER 49 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 1a0zA1 SER 49 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1a0zA1 HIS 50 H 0.13 0.12 0.14 -0.55 8.41 8.25 1a0zA1 HIS 50 HA 0.03 0.05 0.42 -0.75 4.63 4.37 1a0zA1 HIS 50 HB2 0.02 0.05 0.12 -0.04 3.26 3.42 1a0zA1 HIS 50 HB3 0.01 -0.01 0.14 -0.04 3.20 3.29 1a0zA1 HIS 50 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.81 1a0zA1 HIS 50 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1a0zA1 GLY 51 H -0.25 0.15 0.19 -0.55 8.43 7.98 1a0zA1 GLY 51 HA2 -0.24 0.02 0.28 -0.51 4.01 3.56 1a0zA1 GLY 51 HA3 -0.39 0.06 0.33 -0.51 4.01 3.50 1a0zA1 SER 52 H -0.06 0.54 -0.24 -0.55 8.46 8.15 1a0zA1 SER 52 HA -0.06 0.03 0.34 -0.75 4.49 4.04 1a0zA1 SER 52 HB2 -0.07 -0.09 0.12 -0.04 3.95 3.87 1a0zA1 SER 52 HB3 -0.04 0.35 -0.00 -0.04 3.93 4.20 1a0zA1 ALA 53 H -0.07 0.17 0.24 -0.55 8.40 8.19 1a0zA1 ALA 53 HA -0.05 0.15 0.53 -0.75 4.34 4.22 1a0zA1 ALA 53 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 1a0zA1 GLN 54 H -0.16 0.10 -0.06 -0.55 8.47 7.80 1a0zA1 GLN 54 HA -0.27 0.12 0.47 -0.75 4.36 3.93 1a0zA1 GLN 54 HB2 -0.42 -0.02 0.17 -0.04 2.15 1.85 1a0zA1 GLN 54 HB3 -1.35 0.09 -0.06 -0.04 2.02 0.65 1a0zA1 GLN 54 HG2 -0.62 0.05 0.06 -0.04 2.40 1.85 1a0zA1 GLN 54 HG3 -0.30 -0.03 0.07 -0.04 2.39 2.08 1a0zA1 GLN 54 HE21 -0.12 0.33 0.12 -0.04 6.97 7.26 1a0zA1 GLN 54 HE22 -0.29 -0.03 0.02 -0.04 7.69 7.35 1a0zA1 VAL 55 H -0.08 0.16 -0.28 -0.55 8.24 7.48 1a0zA1 VAL 55 HA 0.24 0.08 0.41 -0.75 4.13 4.10 1a0zA1 VAL 55 HB 0.05 0.09 0.03 -0.04 2.12 2.25 1a0zA1 VAL 55 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 1a0zA1 VAL 55 HG23 0.17 0.04 -0.01 -0.04 0.95 1.11 1a0zA1 LYS 56 H -0.01 0.32 -0.39 -0.55 8.42 7.79 1a0zA1 LYS 56 HA 0.03 0.03 0.38 -0.75 4.32 4.00 1a0zA1 LYS 56 HB2 -0.03 -0.01 0.23 -0.04 1.87 2.02 1a0zA1 LYS 56 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.71 1a0zA1 LYS 56 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 1a0zA1 LYS 56 HG3 -0.04 0.17 -0.10 -0.04 1.46 1.45 1a0zA1 LYS 56 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1a0zA1 LYS 56 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.57 1a0zA1 LYS 56 HE2 -0.05 0.11 -0.03 -0.04 2.99 2.98 1a0zA1 LYS 56 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.76 1a0zA1 GLY 57 H -0.00 0.76 -0.10 -0.55 8.43 8.54 1a0zA1 GLY 57 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 1a0zA1 GLY 57 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 1a0zA1 HIS 58 H 0.17 0.72 -0.13 -0.55 8.41 8.63 1a0zA1 HIS 58 HA 0.18 -0.00 0.36 -0.75 4.63 4.41 1a0zA1 HIS 58 HB2 0.47 0.06 0.09 -0.04 3.26 3.84 1a0zA1 HIS 58 HB3 0.28 0.03 0.09 -0.04 3.20 3.55 1a0zA1 HIS 58 HD2 0.11 0.01 -0.13 -0.04 6.97 6.92 1a0zA1 HIS 58 HE1 0.23 0.02 -0.04 -0.04 7.75 7.92 1a0zA1 GLY 59 H 0.12 0.79 -0.19 -0.55 8.43 8.61 1a0zA1 GLY 59 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1a0zA1 GLY 59 HA3 0.05 0.06 0.12 -0.51 4.01 3.72 1a0zA1 LYS 60 H 0.03 0.45 -0.47 -0.55 8.42 7.88 1a0zA1 LYS 60 HA 0.03 -0.07 0.60 -0.75 4.32 4.12 1a0zA1 LYS 60 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1a0zA1 LYS 60 HB3 0.02 0.15 0.18 -0.04 1.79 2.10 1a0zA1 LYS 60 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.31 1a0zA1 LYS 60 HG3 0.01 -0.11 0.07 -0.04 1.46 1.39 1a0zA1 LYS 60 HD2 0.02 0.03 -0.00 -0.04 1.69 1.69 1a0zA1 LYS 60 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1a0zA1 LYS 60 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a0zA1 LYS 60 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1a0zA1 LYS 61 H 0.01 0.51 -0.01 -0.55 8.42 8.38 1a0zA1 LYS 61 HA 0.04 0.00 0.42 -0.75 4.32 4.02 1a0zA1 LYS 61 HB2 -0.07 0.21 0.22 -0.04 1.87 2.18 1a0zA1 LYS 61 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 1a0zA1 LYS 61 HG2 0.07 -0.04 0.04 -0.04 1.46 1.49 1a0zA1 LYS 61 HG3 0.06 0.09 0.08 -0.04 1.46 1.66 1a0zA1 LYS 61 HD2 0.21 -0.01 -0.11 -0.04 1.69 1.74 1a0zA1 LYS 61 HD3 0.22 -0.00 -0.01 -0.04 1.68 1.85 1a0zA1 LYS 61 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.06 1a0zA1 LYS 61 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.01 1a0zA1 VAL 62 H -0.13 0.58 -0.13 -0.55 8.24 8.00 1a0zA1 VAL 62 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1a0zA1 VAL 62 HB -0.05 0.09 0.09 -0.04 2.12 2.21 1a0zA1 VAL 62 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1a0zA1 VAL 62 HG23 -0.26 0.04 -0.02 -0.04 0.95 0.66 1a0zA1 ALA 63 H 0.06 0.55 -0.21 -0.55 8.40 8.26 1a0zA1 ALA 63 HA 0.28 0.01 0.37 -0.75 4.34 4.25 1a0zA1 ALA 63 HB3 0.17 0.01 -0.07 -0.04 1.41 1.48 1a0zA1 ASP 64 H 0.08 0.61 -0.24 -0.55 8.40 8.30 1a0zA1 ASP 64 HA 0.12 -0.03 0.45 -0.75 4.63 4.42 1a0zA1 ASP 64 HB2 0.06 0.14 0.20 -0.04 2.71 3.07 1a0zA1 ASP 64 HB3 0.06 -0.05 0.01 -0.04 2.70 2.69 1a0zA1 ALA 65 H 0.06 0.54 -0.18 -0.55 8.40 8.27 1a0zA1 ALA 65 HA 0.04 0.02 0.46 -0.75 4.34 4.12 1a0zA1 ALA 65 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1a0zA1 LEU 66 H 0.02 0.51 -0.16 -0.55 8.37 8.20 1a0zA1 LEU 66 HA -0.12 -0.00 0.44 -0.75 4.35 3.92 1a0zA1 LEU 66 HB2 -0.04 0.13 0.16 -0.04 1.64 1.84 1a0zA1 LEU 66 HB3 -0.66 -0.05 -0.01 -0.04 1.64 0.88 1a0zA1 LEU 66 HG -0.03 0.10 0.01 -0.04 1.64 1.68 1a0zA1 LEU 66 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1a0zA1 LEU 66 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.65 1a0zA1 THR 67 H 0.11 0.67 -0.10 -0.55 8.28 8.41 1a0zA1 THR 67 HA -0.04 -0.01 0.39 -0.75 4.39 3.98 1a0zA1 THR 67 HB 0.17 0.11 0.17 -0.04 4.32 4.74 1a0zA1 THR 67 HG23 0.19 -0.02 -0.06 -0.04 1.22 1.30 1a0zA1 ASN 68 H 0.07 0.56 -0.17 -0.55 8.53 8.44 1a0zA1 ASN 68 HA 0.13 -0.04 0.43 -0.75 4.76 4.54 1a0zA1 ASN 68 HB2 0.08 0.02 0.14 -0.04 2.88 3.08 1a0zA1 ASN 68 HB3 0.06 0.17 0.16 -0.04 2.79 3.14 1a0zA1 ASN 68 HD21 -0.02 0.14 0.02 -0.04 7.03 7.12 1a0zA1 ASN 68 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 1a0zA1 ALA 69 H 0.02 0.52 -0.30 -0.55 8.40 8.10 1a0zA1 ALA 69 HA 0.10 -0.01 0.36 -0.75 4.34 4.04 1a0zA1 ALA 69 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1a0zA1 VAL 70 H -0.09 0.53 -0.15 -0.55 8.24 7.98 1a0zA1 VAL 70 HA -0.17 0.01 0.54 -0.75 4.13 3.75 1a0zA1 VAL 70 HB -0.20 0.11 0.13 -0.04 2.12 2.11 1a0zA1 VAL 70 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.67 1a0zA1 VAL 70 HG23 -0.80 0.04 -0.04 -0.04 0.95 0.11 1a0zA1 ALA 71 H -0.04 0.60 -0.09 -0.55 8.40 8.32 1a0zA1 ALA 71 HA -0.13 -0.01 0.42 -0.75 4.34 3.87 1a0zA1 ALA 71 HB3 -0.17 0.03 0.10 -0.04 1.41 1.33 1a0zA1 HIS 72 H 0.01 0.45 -0.39 -0.55 8.41 7.94 1a0zA1 HIS 72 HA 0.01 0.14 0.82 -0.75 4.63 4.84 1a0zA1 HIS 72 HB2 0.01 0.10 0.03 -0.04 3.26 3.37 1a0zA1 HIS 72 HB3 0.01 -0.12 0.07 -0.04 3.20 3.12 1a0zA1 HIS 72 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.87 1a0zA1 HIS 72 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1a0zA1 VAL 73 H -0.00 0.42 -0.39 -0.55 8.24 7.72 1a0zA1 VAL 73 HA 0.11 0.11 0.39 -0.75 4.13 3.98 1a0zA1 VAL 73 HB -0.01 0.17 0.20 -0.04 2.12 2.44 1a0zA1 VAL 73 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 1a0zA1 VAL 73 HG23 0.08 -0.03 0.04 -0.04 0.95 0.99 1a0zA1 ASP 74 H 0.04 0.08 -0.49 -0.55 8.40 7.48 1a0zA1 ASP 74 HA 0.03 0.15 0.63 -0.75 4.63 4.68 1a0zA1 ASP 74 HB2 0.03 0.01 0.03 -0.04 2.71 2.73 1a0zA1 ASP 74 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 1a0zA1 ASP 75 H 0.08 0.66 -0.28 -0.55 8.40 8.31 1a0zA1 ASP 75 HA 0.02 0.15 0.61 -0.75 4.63 4.65 1a0zA1 ASP 75 HB2 0.03 0.12 -0.11 -0.04 2.71 2.71 1a0zA1 ASP 75 HB3 0.05 -0.01 0.09 -0.04 2.70 2.79 1a0zA1 MET 76 H 0.03 0.25 -0.05 -0.55 8.47 8.14 1a0zA1 MET 76 HA 0.03 0.06 0.39 -0.75 4.52 4.24 1a0zA1 MET 76 HB2 -0.01 0.03 0.09 -0.04 2.15 2.21 1a0zA1 MET 76 HB3 -0.04 -0.03 -0.02 -0.04 2.03 1.90 1a0zA1 MET 76 HG2 0.06 0.01 -0.04 -0.04 2.63 2.63 1a0zA1 MET 76 HG3 0.06 0.11 0.04 -0.04 2.56 2.73 1a0zA1 MET 76 HE3 0.03 0.02 0.03 -0.04 2.10 2.14 1a0zA1 PRO 77 HA -0.03 0.09 0.30 -0.51 4.44 4.29 1a0zA1 PRO 77 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1a0zA1 PRO 77 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1a0zA1 PRO 77 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 1a0zA1 PRO 77 HG3 -0.03 0.07 0.03 -0.04 2.03 2.07 1a0zA1 PRO 77 HD2 -0.00 0.04 -0.13 -0.04 3.68 3.54 1a0zA1 PRO 77 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 1a0zA1 ASN 78 H -0.02 0.18 -0.22 -0.55 8.53 7.92 1a0zA1 ASN 78 HA -0.02 0.06 0.59 -0.75 4.76 4.64 1a0zA1 ASN 78 HB2 -0.02 0.05 0.12 -0.04 2.88 2.98 1a0zA1 ASN 78 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1a0zA1 ASN 78 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1a0zA1 ASN 78 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1a0zA1 ALA 79 H -0.04 0.55 0.01 -0.55 8.40 8.37 1a0zA1 ALA 79 HA -0.16 -0.01 0.39 -0.75 4.34 3.81 1a0zA1 ALA 79 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 1a0zA1 LEU 80 H -0.03 0.72 -0.30 -0.55 8.37 8.21 1a0zA1 LEU 80 HA -0.00 0.10 0.82 -0.75 4.35 4.51 1a0zA1 LEU 80 HB2 -0.03 0.11 -0.07 -0.04 1.64 1.61 1a0zA1 LEU 80 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.54 1a0zA1 LEU 80 HG -0.02 0.04 -0.10 -0.04 1.64 1.52 1a0zA1 LEU 80 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1a0zA1 LEU 80 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.75 1a0zA1 SER 81 H -0.02 0.46 -0.21 -0.55 8.46 8.14 1a0zA1 SER 81 HA 0.00 0.07 0.41 -0.75 4.49 4.22 1a0zA1 SER 81 HB2 -0.01 0.18 0.31 -0.04 3.95 4.38 1a0zA1 SER 81 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 1a0zA1 ALA 82 H 0.01 0.22 -0.13 -0.55 8.40 7.96 1a0zA1 ALA 82 HA 0.03 0.07 0.44 -0.75 4.34 4.13 1a0zA1 ALA 82 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1a0zA1 LEU 83 H 0.04 0.31 -0.35 -0.55 8.37 7.83 1a0zA1 LEU 83 HA 0.13 0.05 0.66 -0.75 4.35 4.43 1a0zA1 LEU 83 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 1a0zA1 LEU 83 HB3 0.12 0.01 -0.02 -0.04 1.64 1.72 1a0zA1 LEU 83 HG 0.08 -0.01 0.01 -0.04 1.64 1.67 1a0zA1 LEU 83 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 1a0zA1 LEU 83 HD23 0.18 -0.01 0.01 -0.04 0.89 1.03 1a0zA1 SER 84 H 0.04 0.56 0.01 -0.55 8.46 8.52 1a0zA1 SER 84 HA 0.07 0.13 0.59 -0.75 4.49 4.53 1a0zA1 SER 84 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.89 1a0zA1 SER 84 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.90 1a0zA1 ASP 85 H 0.04 0.40 -0.27 -0.55 8.40 8.03 1a0zA1 ASP 85 HA -0.07 0.07 0.44 -0.75 4.63 4.32 1a0zA1 ASP 85 HB2 0.05 0.06 0.18 -0.04 2.71 2.95 1a0zA1 ASP 85 HB3 0.10 -0.03 -0.05 -0.04 2.70 2.68 1a0zA1 LEU 86 H 0.04 0.44 -0.14 -0.55 8.37 8.16 1a0zA1 LEU 86 HA -0.02 0.01 0.46 -0.75 4.35 4.04 1a0zA1 LEU 86 HB2 0.01 0.08 0.19 -0.04 1.64 1.87 1a0zA1 LEU 86 HB3 -0.01 0.11 0.19 -0.04 1.64 1.89 1a0zA1 LEU 86 HG -0.17 -0.10 -0.11 -0.04 1.64 1.22 1a0zA1 LEU 86 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1a0zA1 LEU 86 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.77 1a0zA1 HIS 87 H 0.14 0.50 -0.26 -0.55 8.41 8.23 1a0zA1 HIS 87 HA 0.05 -0.09 0.58 -0.75 4.63 4.42 1a0zA1 HIS 87 HB2 0.14 0.21 0.22 -0.04 3.26 3.80 1a0zA1 HIS 87 HB3 0.33 -0.00 0.05 -0.04 3.20 3.53 1a0zA1 HIS 87 HD2 0.15 -0.05 -0.00 -0.04 6.97 7.02 1a0zA1 HIS 87 HE1 0.11 -0.05 -0.01 -0.04 7.75 7.76 1a0zA1 ALA 88 H -0.02 0.53 -0.09 -0.55 8.40 8.27 1a0zA1 ALA 88 HA -0.81 0.00 0.34 -0.75 4.34 3.12 1a0zA1 ALA 88 HB3 -0.37 0.03 -0.11 -0.04 1.41 0.93 1a0zA1 HIS 89 H -0.28 0.58 -0.08 -0.55 8.41 8.09 1a0zA1 HIS 89 HA -0.10 0.28 1.01 -0.75 4.63 5.07 1a0zA1 HIS 89 HB2 -0.03 -0.03 0.02 -0.04 3.26 3.18 1a0zA1 HIS 89 HB3 -0.04 -0.06 0.06 -0.04 3.20 3.12 1a0zA1 HIS 89 HD2 -0.06 0.11 -0.16 -0.04 6.97 6.82 1a0zA1 HIS 89 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.63 1a0zA1 LYS 90 H -0.05 0.29 -0.04 -0.55 8.42 8.07 1a0zA1 LYS 90 HA -0.02 0.20 0.98 -0.75 4.32 4.73 1a0zA1 LYS 90 HB2 -0.03 -0.04 0.20 -0.04 1.87 1.96 1a0zA1 LYS 90 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.71 1a0zA1 LYS 90 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1a0zA1 LYS 90 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1a0zA1 LYS 90 HD2 -0.05 0.04 -0.10 -0.04 1.69 1.54 1a0zA1 LYS 90 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1a0zA1 LYS 90 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1a0zA1 LYS 90 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1a0zA1 LEU 91 H -0.12 0.51 0.27 -0.55 8.37 8.49 1a0zA1 LEU 91 HA -0.08 0.03 0.48 -0.75 4.35 4.03 1a0zA1 LEU 91 HB2 -0.16 -0.03 0.19 -0.04 1.64 1.60 1a0zA1 LEU 91 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 1a0zA1 LEU 91 HG -0.21 0.10 0.03 -0.04 1.64 1.51 1a0zA1 LEU 91 HD13 -0.56 -0.02 -0.05 -0.04 0.93 0.26 1a0zA1 LEU 91 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 1a0zA1 ARG 92 H -0.08 0.59 -0.02 -0.55 8.46 8.40 1a0zA1 ARG 92 HA -0.24 0.10 0.25 -0.75 4.34 3.70 1a0zA1 ARG 92 HB2 -0.04 0.15 -0.46 -0.04 1.90 1.50 1a0zA1 ARG 92 HB3 -0.05 -0.12 0.11 -0.04 1.80 1.69 1a0zA1 ARG 92 HG2 -0.26 0.02 -0.01 -0.04 1.67 1.38 1a0zA1 ARG 92 HG3 -0.17 -0.04 -0.51 -0.04 1.67 0.91 1a0zA1 ARG 92 HD2 -0.06 -0.14 -0.03 -0.04 3.22 2.95 1a0zA1 ARG 92 HD3 -0.05 0.09 -0.06 -0.04 3.22 3.16 1a0zA1 VAL 93 H 0.16 0.06 -0.13 -0.55 8.24 7.78 1a0zA1 VAL 93 HA -0.27 0.06 0.48 -0.75 4.13 3.65 1a0zA1 VAL 93 HB 0.14 -0.03 0.01 -0.04 2.12 2.20 1a0zA1 VAL 93 HG13 -0.63 0.01 -0.19 -0.04 0.97 0.12 1a0zA1 VAL 93 HG23 -0.29 -0.00 -0.10 -0.04 0.95 0.51 1a0zA1 ASP 94 H 0.18 0.12 0.15 -0.55 8.40 8.30 1a0zA1 ASP 94 HA 0.23 0.18 0.39 -0.75 4.63 4.67 1a0zA1 ASP 94 HB2 0.19 0.11 0.15 -0.04 2.71 3.13 1a0zA1 ASP 94 HB3 0.16 -0.12 0.11 -0.04 2.70 2.82 1a0zA1 PRO 95 HA 0.23 0.08 0.38 -0.51 4.44 4.62 1a0zA1 PRO 95 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.22 1a0zA1 PRO 95 HB3 -0.17 0.05 0.07 -0.04 2.02 1.93 1a0zA1 PRO 95 HG2 -0.08 0.05 0.08 -0.04 2.03 2.03 1a0zA1 PRO 95 HG3 -0.46 0.12 0.11 -0.04 2.03 1.76 1a0zA1 PRO 95 HD2 0.10 0.05 0.20 -0.04 3.68 3.99 1a0zA1 PRO 95 HD3 0.28 0.28 0.22 -0.04 3.65 4.39 1a0zA1 VAL 96 H 0.06 0.13 -0.31 -0.55 8.24 7.57 1a0zA1 VAL 96 HA 0.01 0.07 0.38 -0.75 4.13 3.85 1a0zA1 VAL 96 HB -0.01 0.00 0.04 -0.04 2.12 2.12 1a0zA1 VAL 96 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 1a0zA1 VAL 96 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1a0zA1 ASN 97 H 0.02 0.51 -0.26 -0.55 8.53 8.26 1a0zA1 ASN 97 HA -0.07 0.00 0.44 -0.75 4.76 4.38 1a0zA1 ASN 97 HB2 -0.26 0.19 -0.02 -0.04 2.88 2.74 1a0zA1 ASN 97 HB3 -0.19 -0.03 -0.03 -0.04 2.79 2.50 1a0zA1 ASN 97 HD21 0.25 -0.03 0.01 -0.04 7.03 7.22 1a0zA1 ASN 97 HD22 0.00 0.33 0.08 -0.04 7.74 8.11 1a0zA1 PHE 98 H 0.13 0.40 -0.27 -0.55 8.34 8.04 1a0zA1 PHE 98 HA -0.08 0.02 0.42 -0.75 4.62 4.23 1a0zA1 PHE 98 HB2 -0.12 0.19 0.06 -0.04 3.15 3.24 1a0zA1 PHE 98 HB3 -0.12 -0.03 -0.03 -0.04 3.06 2.84 1a0zA1 PHE 98 HD2 -0.14 -0.00 -0.01 -0.04 7.28 7.09 1a0zA1 PHE 98 HE2 -0.21 0.09 -0.14 -0.04 7.38 7.08 1a0zA1 PHE 98 HZ -0.15 0.01 -0.09 -0.04 7.32 7.05 1a0zA1 LYS 99 H 0.03 0.39 -0.35 -0.55 8.42 7.94 1a0zA1 LYS 99 HA 0.01 0.05 0.44 -0.75 4.32 4.06 1a0zA1 LYS 99 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.85 1a0zA1 LYS 99 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1a0zA1 LYS 99 HG2 -0.09 0.28 0.13 -0.04 1.46 1.73 1a0zA1 LYS 99 HG3 -0.11 -0.06 -0.18 -0.04 1.46 1.06 1a0zA1 LYS 99 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1a0zA1 LYS 99 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.65 1a0zA1 LYS 99 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.78 1a0zA1 LYS 99 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1a0zA1 LEU 100 H -0.12 0.27 -0.27 -0.55 8.37 7.71 1a0zA1 LEU 100 HA -0.36 0.03 0.45 -0.75 4.35 3.71 1a0zA1 LEU 100 HB2 -0.16 0.18 0.20 -0.04 1.64 1.81 1a0zA1 LEU 100 HB3 -0.46 -0.00 0.05 -0.04 1.64 1.19 1a0zA1 LEU 100 HG -0.21 0.15 0.06 -0.04 1.64 1.59 1a0zA1 LEU 100 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1a0zA1 LEU 100 HD23 -0.83 -0.01 -0.06 -0.04 0.89 -0.05 1a0zA1 LEU 101 H -0.08 0.48 -0.07 -0.55 8.37 8.16 1a0zA1 LEU 101 HA 0.00 0.04 0.41 -0.75 4.35 4.04 1a0zA1 LEU 101 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1a0zA1 LEU 101 HB3 -0.08 0.08 0.08 -0.04 1.64 1.69 1a0zA1 LEU 101 HG 0.00 -0.01 -0.26 -0.04 1.64 1.33 1a0zA1 LEU 101 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.77 1a0zA1 LEU 101 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1a0zA1 SER 102 H 0.02 0.57 -0.21 -0.55 8.46 8.30 1a0zA1 SER 102 HA 0.06 -0.00 0.39 -0.75 4.49 4.18 1a0zA1 SER 102 HB2 0.05 0.09 0.05 -0.04 3.95 4.10 1a0zA1 SER 102 HB3 0.06 -0.07 0.01 -0.04 3.93 3.88 1a0zA1 HIS 103 H 0.13 0.51 -0.27 -0.55 8.41 8.24 1a0zA1 HIS 103 HA 0.08 0.01 0.43 -0.75 4.63 4.40 1a0zA1 HIS 103 HB2 0.03 0.03 0.10 -0.04 3.26 3.39 1a0zA1 HIS 103 HB3 0.05 0.16 0.14 -0.04 3.20 3.51 1a0zA1 HIS 103 HD2 0.38 0.04 -0.10 -0.04 6.97 7.25 1a0zA1 HIS 103 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.76 1a0zA1 CYS 104 H 0.11 0.49 -0.15 -0.55 8.50 8.40 1a0zA1 CYS 104 HA -0.11 0.01 0.45 -0.75 4.58 4.18 1a0zA1 CYS 104 HB2 0.05 0.10 0.12 -0.04 2.97 3.19 1a0zA1 CYS 104 HB3 0.01 -0.01 0.13 -0.04 2.97 3.05 1a0zA1 LEU 105 H 0.03 0.46 -0.31 -0.55 8.37 8.00 1a0zA1 LEU 105 HA 0.05 0.03 0.54 -0.75 4.35 4.22 1a0zA1 LEU 105 HB2 0.09 0.16 0.15 -0.04 1.64 1.99 1a0zA1 LEU 105 HB3 0.16 -0.05 -0.07 -0.04 1.64 1.63 1a0zA1 LEU 105 HG 0.07 0.03 -0.05 -0.04 1.64 1.64 1a0zA1 LEU 105 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1a0zA1 LEU 105 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 1a0zA1 LEU 106 H 0.03 0.52 -0.11 -0.55 8.37 8.26 1a0zA1 LEU 106 HA 0.07 -0.02 0.44 -0.75 4.35 4.10 1a0zA1 LEU 106 HB2 0.03 0.22 0.22 -0.04 1.64 2.06 1a0zA1 LEU 106 HB3 0.09 -0.05 -0.00 -0.04 1.64 1.64 1a0zA1 LEU 106 HG 0.16 0.18 0.03 -0.04 1.64 1.97 1a0zA1 LEU 106 HD13 0.30 -0.02 -0.02 -0.04 0.93 1.14 1a0zA1 LEU 106 HD23 0.29 -0.04 -0.09 -0.04 0.89 1.01 1a0zA1 VAL 107 H -0.19 0.50 -0.22 -0.55 8.24 7.78 1a0zA1 VAL 107 HA -0.26 0.01 0.36 -0.75 4.13 3.49 1a0zA1 VAL 107 HB -0.20 0.07 0.14 -0.04 2.12 2.08 1a0zA1 VAL 107 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.68 1a0zA1 VAL 107 HG23 -0.38 0.03 -0.01 -0.04 0.95 0.56 1a0zA1 THR 108 H -0.11 0.43 -0.28 -0.55 8.28 7.77 1a0zA1 THR 108 HA -0.12 0.01 0.33 -0.75 4.39 3.86 1a0zA1 THR 108 HB -0.03 0.08 0.16 -0.04 4.32 4.48 1a0zA1 THR 108 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.04 1a0zA1 LEU 109 H -0.12 0.62 -0.14 -0.55 8.37 8.18 1a0zA1 LEU 109 HA -0.15 -0.01 0.38 -0.75 4.35 3.81 1a0zA1 LEU 109 HB2 -0.01 0.21 0.18 -0.04 1.64 1.98 1a0zA1 LEU 109 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1a0zA1 LEU 109 HG 0.17 -0.04 -0.06 -0.04 1.64 1.68 1a0zA1 LEU 109 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 1a0zA1 LEU 109 HD23 0.36 0.00 -0.13 -0.04 0.89 1.08 1a0zA1 ALA 110 H -0.64 0.73 -0.13 -0.55 8.40 7.82 1a0zA1 ALA 110 HA -0.86 -0.00 0.41 -0.75 4.34 3.13 1a0zA1 ALA 110 HB3 -0.99 0.01 0.07 -0.04 1.41 0.46 1a0zA1 ALA 111 H -0.32 0.53 -0.18 -0.55 8.40 7.88 1a0zA1 ALA 111 HA -0.24 0.01 0.43 -0.75 4.34 3.79 1a0zA1 ALA 111 HB3 -0.30 0.01 0.07 -0.04 1.41 1.14 1a0zA1 HIS 112 H -0.23 0.28 -0.47 -0.55 8.41 7.44 1a0zA1 HIS 112 HA -0.18 0.16 0.97 -0.75 4.63 4.83 1a0zA1 HIS 112 HB2 -0.60 0.05 0.02 -0.04 3.26 2.70 1a0zA1 HIS 112 HB3 -0.23 -0.07 0.08 -0.04 3.20 2.94 1a0zA1 HIS 112 HD2 -0.62 0.24 -0.06 -0.04 6.97 6.48 1a0zA1 HIS 112 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 1a0zA1 LEU 113 H -0.11 0.39 -0.06 -0.55 8.37 8.04 1a0zA1 LEU 113 HA 0.01 0.14 0.85 -0.75 4.35 4.60 1a0zA1 LEU 113 HB2 0.07 0.03 0.16 -0.04 1.64 1.86 1a0zA1 LEU 113 HB3 0.06 -0.18 0.13 -0.04 1.64 1.61 1a0zA1 LEU 113 HG 0.01 0.06 -0.15 -0.04 1.64 1.52 1a0zA1 LEU 113 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1a0zA1 LEU 113 HD23 0.06 0.08 -0.16 -0.04 0.89 0.84 1a0zA1 PRO 114 HA 0.02 0.17 0.38 -0.51 4.44 4.50 1a0zA1 PRO 114 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 1a0zA1 PRO 114 HB3 -0.02 0.05 0.05 -0.04 2.02 2.07 1a0zA1 PRO 114 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 1a0zA1 PRO 114 HG3 -0.06 0.11 -0.03 -0.04 2.03 2.02 1a0zA1 PRO 114 HD2 -0.02 0.14 -0.08 -0.04 3.68 3.69 1a0zA1 PRO 114 HD3 -0.07 0.14 -0.51 -0.04 3.65 3.17 1a0zA1 ALA 115 H 0.02 0.13 -0.13 -0.55 8.40 7.88 1a0zA1 ALA 115 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1a0zA1 ALA 115 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1a0zA1 GLU 116 H 0.06 0.05 -0.29 -0.55 8.60 7.87 1a0zA1 GLU 116 HA 0.05 0.07 0.52 -0.75 4.29 4.18 1a0zA1 GLU 116 HB2 0.09 0.08 0.08 -0.04 2.09 2.29 1a0zA1 GLU 116 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 1a0zA1 GLU 116 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1a0zA1 GLU 116 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.31 1a0zA1 PHE 117 H 0.19 0.66 -0.11 -0.55 8.34 8.52 1a0zA1 PHE 117 HA 0.02 -0.03 0.45 -0.75 4.62 4.31 1a0zA1 PHE 117 HB2 -0.02 0.11 0.05 -0.04 3.15 3.24 1a0zA1 PHE 117 HB3 -0.03 0.05 0.18 -0.04 3.06 3.21 1a0zA1 PHE 117 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 1a0zA1 PHE 117 HE2 -0.26 -0.02 -0.04 -0.04 7.38 7.02 1a0zA1 PHE 117 HZ -0.68 -0.02 -0.03 -0.04 7.32 6.54 1a0zA1 THR 118 H -0.03 0.46 0.16 -0.55 8.28 8.33 1a0zA1 THR 118 HA -0.01 0.22 0.59 -0.75 4.39 4.44 1a0zA1 THR 118 HB -0.02 -0.04 0.14 -0.04 4.32 4.37 1a0zA1 THR 118 HG23 0.01 0.06 -0.03 -0.04 1.22 1.22 1a0zA1 PRO 119 HA -0.04 0.12 0.39 -0.51 4.44 4.40 1a0zA1 PRO 119 HB2 -0.03 -0.00 0.11 -0.04 2.28 2.31 1a0zA1 PRO 119 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1a0zA1 PRO 119 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 1a0zA1 PRO 119 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 1a0zA1 PRO 119 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 1a0zA1 PRO 119 HD3 0.00 0.23 0.26 -0.04 3.65 4.11 1a0zA1 ALA 120 H -0.04 0.17 -0.10 -0.55 8.40 7.88 1a0zA1 ALA 120 HA -0.04 0.08 0.38 -0.75 4.34 4.01 1a0zA1 ALA 120 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1a0zA1 VAL 121 H -0.08 0.15 -0.36 -0.55 8.24 7.40 1a0zA1 VAL 121 HA -0.02 0.04 0.55 -0.75 4.13 3.94 1a0zA1 VAL 121 HB -0.09 0.04 0.21 -0.04 2.12 2.24 1a0zA1 VAL 121 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1a0zA1 VAL 121 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1a0zA1 HIS 122 H -0.24 0.69 -0.09 -0.55 8.41 8.22 1a0zA1 HIS 122 HA -0.51 0.02 0.34 -0.75 4.63 3.73 1a0zA1 HIS 122 HB2 -0.89 0.13 -0.02 -0.04 3.26 2.45 1a0zA1 HIS 122 HB3 -0.27 0.15 0.18 -0.04 3.20 3.22 1a0zA1 HIS 122 HD2 0.07 -0.10 -0.07 -0.04 6.97 6.82 1a0zA1 HIS 122 HE1 0.15 0.00 -0.04 -0.04 7.75 7.82 1a0zA1 ALA 123 H -0.06 0.59 -0.19 -0.55 8.40 8.19 1a0zA1 ALA 123 HA -0.06 0.02 0.39 -0.75 4.34 3.94 1a0zA1 ALA 123 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 1a0zA1 SER 124 H 0.00 0.37 -0.28 -0.55 8.46 8.01 1a0zA1 SER 124 HA 0.04 -0.01 0.42 -0.75 4.49 4.18 1a0zA1 SER 124 HB2 0.01 0.13 0.23 -0.04 3.95 4.28 1a0zA1 SER 124 HB3 0.02 0.02 0.09 -0.04 3.93 4.01 1a0zA1 LEU 125 H 0.08 0.62 -0.16 -0.55 8.37 8.37 1a0zA1 LEU 125 HA 0.22 -0.02 0.46 -0.75 4.35 4.25 1a0zA1 LEU 125 HB2 0.16 0.16 0.17 -0.04 1.64 2.08 1a0zA1 LEU 125 HB3 0.24 -0.04 -0.04 -0.04 1.64 1.77 1a0zA1 LEU 125 HG 0.11 0.08 -0.04 -0.04 1.64 1.75 1a0zA1 LEU 125 HD13 0.29 -0.01 -0.12 -0.04 0.93 1.05 1a0zA1 LEU 125 HD23 0.20 -0.02 -0.03 -0.04 0.89 0.99 1a0zA1 ASP 126 H 0.15 0.66 -0.09 -0.55 8.40 8.57 1a0zA1 ASP 126 HA 0.14 0.02 0.42 -0.75 4.63 4.45 1a0zA1 ASP 126 HB2 0.16 0.09 0.10 -0.04 2.71 3.02 1a0zA1 ASP 126 HB3 0.06 0.07 0.08 -0.04 2.70 2.87 1a0zA1 LYS 127 H 0.07 0.52 -0.21 -0.55 8.42 8.25 1a0zA1 LYS 127 HA 0.02 0.03 0.42 -0.75 4.32 4.04 1a0zA1 LYS 127 HB2 0.06 0.10 0.11 -0.04 1.87 2.11 1a0zA1 LYS 127 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 1a0zA1 LYS 127 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1a0zA1 LYS 127 HG3 0.02 0.31 0.11 -0.04 1.46 1.86 1a0zA1 LYS 127 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1a0zA1 LYS 127 HD3 0.02 -0.10 -0.02 -0.04 1.68 1.54 1a0zA1 LYS 127 HE2 0.02 -0.04 -0.16 -0.04 2.99 2.77 1a0zA1 LYS 127 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1a0zA1 PHE 128 H 0.20 0.51 -0.17 -0.55 8.34 8.33 1a0zA1 PHE 128 HA -0.03 0.02 0.48 -0.75 4.62 4.34 1a0zA1 PHE 128 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.16 1a0zA1 PHE 128 HB3 -0.00 0.06 0.19 -0.04 3.06 3.27 1a0zA1 PHE 128 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 1a0zA1 PHE 128 HE2 -0.24 0.05 -0.13 -0.04 7.38 7.01 1a0zA1 PHE 128 HZ -0.28 0.05 -0.17 -0.04 7.32 6.88 1a0zA1 LEU 129 H 0.06 0.69 -0.07 -0.55 8.37 8.50 1a0zA1 LEU 129 HA -0.34 -0.01 0.50 -0.75 4.35 3.75 1a0zA1 LEU 129 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 1a0zA1 LEU 129 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.57 1a0zA1 LEU 129 HG 0.18 0.15 0.06 -0.04 1.64 1.99 1a0zA1 LEU 129 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 1a0zA1 LEU 129 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1a0zA1 ALA 130 H -0.04 0.47 -0.30 -0.55 8.40 7.98 1a0zA1 ALA 130 HA -0.07 -0.00 0.40 -0.75 4.34 3.92 1a0zA1 ALA 130 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1a0zA1 SER 131 H -0.14 0.42 -0.30 -0.55 8.46 7.89 1a0zA1 SER 131 HA -0.11 0.03 0.43 -0.75 4.49 4.09 1a0zA1 SER 131 HB2 -0.16 0.10 0.12 -0.04 3.95 3.97 1a0zA1 SER 131 HB3 -0.08 -0.07 0.04 -0.04 3.93 3.77 1a0zA1 VAL 132 H -0.39 0.60 -0.03 -0.55 8.24 7.87 1a0zA1 VAL 132 HA -0.24 0.01 0.48 -0.75 4.13 3.62 1a0zA1 VAL 132 HB -0.37 0.07 0.12 -0.04 2.12 1.90 1a0zA1 VAL 132 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.61 1a0zA1 VAL 132 HG23 -0.79 0.06 0.01 -0.04 0.95 0.18 1a0zA1 SER 133 H -0.19 0.59 -0.33 -0.55 8.46 7.98 1a0zA1 SER 133 HA -0.33 -0.02 0.35 -0.75 4.49 3.73 1a0zA1 SER 133 HB2 -0.14 0.19 0.10 -0.04 3.95 4.07 1a0zA1 SER 133 HB3 -0.23 -0.07 -0.09 -0.04 3.93 3.50 1a0zA1 THR 134 H -0.20 0.47 -0.21 -0.55 8.28 7.79 1a0zA1 THR 134 HA -0.24 0.02 0.45 -0.75 4.39 3.87 1a0zA1 THR 134 HB -0.13 0.08 0.15 -0.04 4.32 4.37 1a0zA1 THR 134 HG23 -0.11 -0.02 -0.06 -0.04 1.22 1.00 1a0zA1 VAL 135 H -0.18 0.54 -0.22 -0.55 8.24 7.82 1a0zA1 VAL 135 HA -0.12 0.01 0.40 -0.75 4.13 3.67 1a0zA1 VAL 135 HB -0.14 0.15 0.14 -0.04 2.12 2.23 1a0zA1 VAL 135 HG13 -0.07 -0.02 -0.24 -0.04 0.97 0.60 1a0zA1 VAL 135 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 1a0zA1 LEU 136 H -0.28 0.52 -0.18 -0.55 8.37 7.89 1a0zA1 LEU 136 HA -0.13 -0.02 0.42 -0.75 4.35 3.86 1a0zA1 LEU 136 HB2 -0.51 0.10 0.08 -0.04 1.64 1.27 1a0zA1 LEU 136 HB3 -0.35 -0.05 0.00 -0.04 1.64 1.20 1a0zA1 LEU 136 HG -0.16 0.16 -0.02 -0.04 1.64 1.58 1a0zA1 LEU 136 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1a0zA1 LEU 136 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1a0zA1 THR 137 H -0.42 0.38 -0.46 -0.55 8.28 7.23 1a0zA1 THR 137 HA -0.62 0.18 0.89 -0.75 4.39 4.08 1a0zA1 THR 137 HB -1.06 -0.06 0.16 -0.04 4.32 3.32 1a0zA1 THR 137 HG23 -1.15 -0.00 -0.06 -0.04 1.22 -0.04 1a0zA1 SER 138 H -0.17 0.35 -0.30 -0.55 8.46 7.80 1a0zA1 SER 138 HA -0.10 0.03 0.43 -0.75 4.49 4.10 1a0zA1 SER 138 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.87 1a0zA1 SER 138 HB3 -0.10 0.10 0.18 -0.04 3.93 4.07 1a0zA1 LYS 139 H 0.04 0.14 -0.41 -0.55 8.42 7.64 1a0zA1 LYS 139 HA 0.05 0.23 0.82 -0.75 4.32 4.66 1a0zA1 LYS 139 HB2 -0.04 0.10 -0.03 -0.04 1.87 1.85 1a0zA1 LYS 139 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 1a0zA1 LYS 139 HG2 0.02 0.04 -0.18 -0.04 1.46 1.30 1a0zA1 LYS 139 HG3 -0.00 -0.04 -0.20 -0.04 1.46 1.18 1a0zA1 LYS 139 HD2 0.00 0.01 -0.23 -0.04 1.69 1.43 1a0zA1 LYS 139 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1a0zA1 LYS 139 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1a0zA1 LYS 139 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1a0zA1 TYR 140 H 0.22 0.39 -0.31 -0.55 8.29 8.03 1a0zA1 TYR 140 HA -0.05 0.11 0.43 -0.75 4.56 4.30 1a0zA1 TYR 140 HB2 -0.05 0.16 0.13 -0.04 3.06 3.27 1a0zA1 TYR 140 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.85 1a0zA1 TYR 140 HD2 -0.04 -0.12 -0.06 -0.04 7.15 6.89 1a0zA1 TYR 140 HE2 0.04 0.06 -0.15 -0.04 6.85 6.76 1a0zA1 ARG 141 H 0.10 0.28 -0.29 -0.55 8.46 7.99 1a0zA1 ARG 141 HA 0.06 0.17 0.25 -0.75 4.34 4.07 1a0zA1 ARG 141 HB2 0.04 -0.03 0.04 -0.04 1.90 1.92 1a0zA1 ARG 141 HB3 0.06 0.18 -0.10 -0.04 1.80 1.90 1a0zA1 ARG 141 HG2 0.09 -0.02 -0.18 -0.04 1.67 1.51 1a0zA1 ARG 141 HG3 0.04 0.00 -0.02 -0.04 1.67 1.65 1a0zA1 ARG 141 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 1a0zA1 ARG 141 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20