============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 48 1.000 -3.461 29.315 67.434 -99.200 -91.000 PHE 51 1.000 -3.959 32.992 62.626 -99.200 -91.000 HIS 53 0.900 1.856 37.082 68.772 -99.200 -91.000 HIS 54 0.900 -7.820 38.964 68.666 -99.200 -91.000 PHE 57 1.000 -8.278 34.613 66.041 -99.200 -91.000 TYR 63 0.840 -11.664 22.325 70.449 -99.200 -91.000 HIS 72 0.900 -7.130 15.036 70.576 -99.200 -91.000 TYR 76 0.840 -12.567 8.605 75.825 -99.200 -91.000 PHE 78 1.000 -15.627 17.638 74.905 -99.200 -91.000 PHE 81 1.000 -12.267 15.861 82.268 -99.200 -91.000 HIS 83 0.900 -13.087 6.161 79.794 -99.200 -91.000 PHE 84 1.000 -20.893 7.641 77.510 -99.200 -91.000 PHE 99 1.000 -25.055 26.265 59.840 -99.200 -91.000 TYR 101 0.840 -28.703 27.269 63.928 -99.200 -91.000 PHE 107 1.000 -26.194 31.613 61.123 -99.200 -91.000 PHE 118 1.000 -8.589 30.138 63.611 -99.200 -91.000 TRP 123 1.040 -11.820 14.509 64.231 -99.200 -91.000 TRP6 123 1.020 -11.821 12.864 62.542 -99.200 -91.000 HIS 125 0.900 -16.185 11.157 68.246 -99.200 -91.000 PHE 129 1.000 -26.562 1.042 62.555 -99.200 -91.000 TYR 136 0.840 -28.022 -8.125 79.291 -99.200 -91.000 TYR 152 0.840 -16.110 38.743 60.823 -99.200 -91.000 PHE 159 1.000 -11.526 37.729 64.089 -99.200 -91.000 PHE 164 1.000 -20.713 27.826 68.296 -99.200 -91.000 PHE 175 1.000 -36.620 2.266 77.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aocA1 ALA 1 HA -0.00 -0.12 0.14 -0.75 4.34 3.60 1aocA1 ALA 1 HB3 -0.00 -0.00 -0.08 -0.04 1.41 1.28 1aocA1 ASP 2 H -0.00 0.05 0.01 -0.55 8.40 7.91 1aocA1 ASP 2 HA -0.00 0.08 0.41 -0.75 4.63 4.36 1aocA1 ASP 2 HB2 -0.01 -0.14 0.19 -0.04 2.71 2.72 1aocA1 ASP 2 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 1aocA1 THR 3 H -0.01 0.08 0.01 -0.55 8.28 7.82 1aocA1 THR 3 HA -0.01 0.16 0.75 -0.75 4.39 4.54 1aocA1 THR 3 HB -0.02 0.03 -0.00 -0.04 4.32 4.29 1aocA1 THR 3 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1aocA1 ASN 4 H -0.01 0.32 0.06 -0.55 8.53 8.35 1aocA1 ASN 4 HA -0.02 0.15 0.84 -0.75 4.76 4.98 1aocA1 ASN 4 HB2 -0.01 -0.03 -0.08 -0.04 2.88 2.73 1aocA1 ASN 4 HB3 -0.01 -0.01 -0.28 -0.04 2.79 2.45 1aocA1 ASN 4 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1aocA1 ASN 4 HD22 -0.00 -0.04 -0.11 -0.04 7.74 7.54 1aocA1 ALA 5 H -0.02 0.28 0.02 -0.55 8.40 8.13 1aocA1 ALA 5 HA -0.01 0.10 0.49 -0.75 4.34 4.16 1aocA1 ALA 5 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.30 1aocA1 PRO 6 HA -0.00 0.12 0.48 -0.51 4.44 4.53 1aocA1 PRO 6 HB2 -0.00 -0.06 -0.03 -0.04 2.28 2.15 1aocA1 PRO 6 HB3 -0.01 0.05 0.02 -0.04 2.02 2.05 1aocA1 PRO 6 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 1aocA1 PRO 6 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1aocA1 PRO 6 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1aocA1 PRO 6 HD3 -0.01 0.16 0.12 -0.04 3.65 3.87 1aocA1 ILE 7 H 0.00 0.01 -0.13 -0.55 8.25 7.58 1aocA1 ILE 7 HA 0.02 -0.10 0.32 -0.75 4.18 3.67 1aocA1 ILE 7 HB 0.07 0.23 0.03 -0.04 1.89 2.18 1aocA1 ILE 7 HG12 -0.02 -0.06 -0.12 -0.04 1.49 1.25 1aocA1 ILE 7 HG13 -0.04 0.09 -0.50 -0.04 1.21 0.73 1aocA1 ILE 7 HG23 0.16 -0.01 -0.14 -0.04 0.93 0.89 1aocA1 ILE 7 HD13 -0.26 -0.00 -0.09 -0.04 0.88 0.49 1aocA1 CYS 8 H 0.01 0.01 0.06 -0.55 8.50 8.03 1aocA1 CYS 8 HA 0.00 0.28 0.51 -0.75 4.58 4.62 1aocA1 CYS 8 HB2 -0.01 -0.07 0.03 -0.04 2.97 2.88 1aocA1 CYS 8 HB3 -0.02 0.10 -0.01 -0.04 2.97 3.00 1aocA1 LEU 9 H -0.05 0.26 0.27 -0.55 8.37 8.30 1aocA1 LEU 9 HA -0.17 0.00 0.46 -0.75 4.35 3.90 1aocA1 LEU 9 HB2 -0.12 -0.01 0.15 -0.04 1.64 1.62 1aocA1 LEU 9 HB3 -0.20 0.01 0.01 -0.04 1.64 1.41 1aocA1 LEU 9 HG -0.09 0.19 0.03 -0.04 1.64 1.74 1aocA1 LEU 9 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.57 1aocA1 LEU 9 HD23 -0.43 -0.02 -0.02 -0.04 0.89 0.38 1aocA1 CYS 10 H -0.26 0.12 0.21 -0.55 8.50 8.03 1aocA1 CYS 10 HA -0.18 -0.01 0.32 -0.75 4.58 3.96 1aocA1 CYS 10 HB2 -0.12 0.20 -0.13 -0.04 2.97 2.88 1aocA1 CYS 10 HB3 -0.10 0.07 0.10 -0.04 2.97 3.00 1aocA1 ASP 11 H -0.05 0.43 -0.55 -0.55 8.40 7.68 1aocA1 ASP 11 HA -0.01 0.02 0.29 -0.75 4.63 4.17 1aocA1 ASP 11 HB2 0.02 0.21 0.09 -0.04 2.71 2.99 1aocA1 ASP 11 HB3 0.03 -0.05 -0.13 -0.04 2.70 2.51 1aocA1 GLU 12 H 0.01 0.23 0.09 -0.55 8.60 8.38 1aocA1 GLU 12 HA 0.06 0.08 0.44 -0.75 4.29 4.11 1aocA1 GLU 12 HB2 0.06 0.36 -0.49 -0.04 2.09 1.99 1aocA1 GLU 12 HB3 0.03 -0.29 -0.07 -0.04 1.99 1.62 1aocA1 GLU 12 HG2 0.08 0.02 -0.02 -0.04 2.34 2.39 1aocA1 GLU 12 HG3 0.08 0.05 -0.48 -0.04 2.34 1.95 1aocA1 PRO 13 HA 0.01 0.11 0.55 -0.51 4.44 4.60 1aocA1 PRO 13 HB2 0.02 -0.00 0.10 -0.04 2.28 2.35 1aocA1 PRO 13 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1aocA1 PRO 13 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1aocA1 PRO 13 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1aocA1 PRO 13 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 1aocA1 PRO 13 HD3 0.04 0.16 0.10 -0.04 3.65 3.91 1aocA1 GLY 14 H 0.02 0.14 -0.10 -0.55 8.43 7.94 1aocA1 GLY 14 HA2 0.01 0.11 0.39 -0.51 4.01 4.00 1aocA1 GLY 14 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 1aocA1 VAL 15 H 0.00 0.55 0.26 -0.55 8.24 8.50 1aocA1 VAL 15 HA -0.01 0.03 0.27 -0.75 4.13 3.68 1aocA1 VAL 15 HB -0.00 0.15 0.09 -0.04 2.12 2.31 1aocA1 VAL 15 HG13 -0.01 -0.00 0.09 -0.04 0.97 1.01 1aocA1 VAL 15 HG23 0.00 -0.04 -0.18 -0.04 0.95 0.69 1aocA1 LEU 16 H 0.00 0.10 -0.67 -0.55 8.37 7.25 1aocA1 LEU 16 HA 0.00 -0.02 0.28 -0.75 4.35 3.85 1aocA1 LEU 16 HB2 -0.02 0.13 -0.00 -0.04 1.64 1.70 1aocA1 LEU 16 HB3 -0.03 0.08 0.14 -0.04 1.64 1.79 1aocA1 LEU 16 HG -0.01 -0.13 0.07 -0.04 1.64 1.53 1aocA1 LEU 16 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1aocA1 LEU 16 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.73 1aocA1 GLY 17 H 0.02 -0.06 -0.26 -0.55 8.43 7.57 1aocA1 GLY 17 HA2 -0.01 0.24 0.81 -0.51 4.01 4.54 1aocA1 GLY 17 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 1aocA1 ARG 18 H 0.03 0.16 0.10 -0.55 8.46 8.20 1aocA1 ARG 18 HA 0.14 0.13 0.81 -0.75 4.34 4.66 1aocA1 ARG 18 HB2 0.05 0.01 -0.00 -0.04 1.90 1.91 1aocA1 ARG 18 HB3 0.10 0.07 0.04 -0.04 1.80 1.96 1aocA1 ARG 18 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 1aocA1 ARG 18 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1aocA1 ARG 18 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 1aocA1 ARG 18 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1aocA1 THR 19 H 0.26 0.11 0.14 -0.55 8.28 8.25 1aocA1 THR 19 HA 0.07 0.11 0.58 -0.75 4.39 4.39 1aocA1 THR 19 HB 0.03 0.00 0.00 -0.04 4.32 4.32 1aocA1 THR 19 HG23 0.22 0.03 0.01 -0.04 1.22 1.43 1aocA1 GLN 20 H -0.09 0.06 0.11 -0.55 8.47 8.01 1aocA1 GLN 20 HA -0.04 0.25 0.81 -0.75 4.36 4.63 1aocA1 GLN 20 HB2 -0.21 -0.04 -0.00 -0.04 2.15 1.85 1aocA1 GLN 20 HB3 -0.10 -0.01 -0.02 -0.04 2.02 1.85 1aocA1 GLN 20 HG2 -0.13 0.00 -0.03 -0.04 2.40 2.20 1aocA1 GLN 20 HG3 -0.07 0.08 -0.02 -0.04 2.39 2.34 1aocA1 GLN 20 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.83 1aocA1 GLN 20 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.55 1aocA1 ILE 21 H -0.03 0.20 0.06 -0.55 8.25 7.93 1aocA1 ILE 21 HA 0.02 0.17 0.95 -0.75 4.18 4.57 1aocA1 ILE 21 HB 0.01 0.05 -0.06 -0.04 1.89 1.85 1aocA1 ILE 21 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1aocA1 ILE 21 HG13 0.01 0.08 -0.28 -0.04 1.21 0.98 1aocA1 ILE 21 HG23 -0.01 -0.01 0.08 -0.04 0.93 0.95 1aocA1 ILE 21 HD13 0.02 -0.01 0.03 -0.04 0.88 0.87 1aocA1 VAL 22 H 0.04 0.17 0.07 -0.55 8.24 7.98 1aocA1 VAL 22 HA 0.02 0.02 0.46 -0.75 4.13 3.88 1aocA1 VAL 22 HB 0.10 0.03 0.06 -0.04 2.12 2.27 1aocA1 VAL 22 HG13 0.06 0.01 0.03 -0.04 0.97 1.03 1aocA1 VAL 22 HG23 0.08 0.03 -0.03 -0.04 0.95 0.99 1aocA1 THR 23 H 0.02 0.10 0.20 -0.55 8.28 8.06 1aocA1 THR 23 HA 0.01 0.14 0.43 -0.75 4.39 4.22 1aocA1 THR 23 HB 0.01 -0.03 0.12 -0.04 4.32 4.39 1aocA1 THR 23 HG23 0.00 0.05 0.13 -0.04 1.22 1.36 1aocA1 THR 24 H 0.01 0.22 0.22 -0.55 8.28 8.19 1aocA1 THR 24 HA 0.02 0.13 0.38 -0.75 4.39 4.16 1aocA1 THR 24 HB 0.01 0.05 0.09 -0.04 4.32 4.43 1aocA1 THR 24 HG23 0.01 0.03 0.11 -0.04 1.22 1.32 1aocA1 GLU 25 H 0.02 0.06 -0.23 -0.55 8.60 7.90 1aocA1 GLU 25 HA 0.02 0.12 0.44 -0.75 4.29 4.11 1aocA1 GLU 25 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 1aocA1 GLU 25 HB3 0.02 0.03 0.09 -0.04 1.99 2.08 1aocA1 GLU 25 HG2 0.02 -0.17 0.02 -0.04 2.34 2.17 1aocA1 GLU 25 HG3 0.03 0.06 -0.13 -0.04 2.34 2.26 1aocA1 ILE 26 H 0.04 0.17 -0.29 -0.55 8.25 7.62 1aocA1 ILE 26 HA 0.08 0.07 0.44 -0.75 4.18 4.02 1aocA1 ILE 26 HB 0.06 0.15 0.15 -0.04 1.89 2.21 1aocA1 ILE 26 HG12 0.08 0.04 0.03 -0.04 1.49 1.60 1aocA1 ILE 26 HG13 0.05 -0.09 0.06 -0.04 1.21 1.19 1aocA1 ILE 26 HG23 0.14 0.01 -0.09 -0.04 0.93 0.94 1aocA1 ILE 26 HD13 0.07 -0.01 0.05 -0.04 0.88 0.95 1aocA1 LYS 27 H 0.04 0.39 -0.08 -0.55 8.42 8.21 1aocA1 LYS 27 HA 0.02 0.05 0.39 -0.75 4.32 4.03 1aocA1 LYS 27 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 1aocA1 LYS 27 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1aocA1 LYS 27 HG2 0.03 0.02 0.05 -0.04 1.46 1.53 1aocA1 LYS 27 HG3 0.03 0.06 -0.03 -0.04 1.46 1.48 1aocA1 LYS 27 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1aocA1 LYS 27 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1aocA1 LYS 27 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1aocA1 LYS 27 HE3 0.02 0.01 0.00 -0.04 2.99 2.97 1aocA1 ASP 28 H 0.02 0.46 -0.39 -0.55 8.40 7.95 1aocA1 ASP 28 HA 0.01 -0.00 0.49 -0.75 4.63 4.37 1aocA1 ASP 28 HB2 0.02 0.20 0.19 -0.04 2.71 3.08 1aocA1 ASP 28 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 1aocA1 LYS 29 H 0.02 0.55 -0.02 -0.55 8.42 8.42 1aocA1 LYS 29 HA 0.01 0.02 0.54 -0.75 4.32 4.14 1aocA1 LYS 29 HB2 0.08 0.13 0.24 -0.04 1.87 2.28 1aocA1 LYS 29 HB3 0.12 -0.03 -0.02 -0.04 1.79 1.82 1aocA1 LYS 29 HG2 0.05 -0.03 0.07 -0.04 1.46 1.51 1aocA1 LYS 29 HG3 0.06 0.06 0.03 -0.04 1.46 1.57 1aocA1 LYS 29 HD2 0.07 -0.03 0.00 -0.04 1.69 1.69 1aocA1 LYS 29 HD3 0.15 -0.03 0.01 -0.04 1.68 1.77 1aocA1 LYS 29 HE2 0.12 -0.03 0.04 -0.04 2.99 3.08 1aocA1 LYS 29 HE3 0.07 -0.00 0.03 -0.04 2.99 3.04 1aocA1 ILE 30 H -0.08 0.55 -0.16 -0.55 8.25 8.02 1aocA1 ILE 30 HA -0.49 0.02 0.36 -0.75 4.18 3.31 1aocA1 ILE 30 HB -0.05 0.13 0.16 -0.04 1.89 2.09 1aocA1 ILE 30 HG12 -0.52 -0.05 -0.09 -0.04 1.49 0.78 1aocA1 ILE 30 HG13 -0.08 0.22 -0.01 -0.04 1.21 1.31 1aocA1 ILE 30 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1aocA1 ILE 30 HD13 0.07 -0.03 -0.10 -0.04 0.88 0.78 1aocA1 GLU 31 H -0.02 0.69 0.02 -0.55 8.60 8.74 1aocA1 GLU 31 HA 0.02 -0.05 0.40 -0.75 4.29 3.91 1aocA1 GLU 31 HB2 0.01 0.13 0.23 -0.04 2.09 2.42 1aocA1 GLU 31 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1aocA1 GLU 31 HG2 0.01 0.17 0.19 -0.04 2.34 2.67 1aocA1 GLU 31 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 1aocA1 LYS 32 H -0.01 0.51 -0.30 -0.55 8.42 8.07 1aocA1 LYS 32 HA 0.02 -0.00 0.33 -0.75 4.32 3.91 1aocA1 LYS 32 HB2 0.01 0.10 0.16 -0.04 1.87 2.09 1aocA1 LYS 32 HB3 0.01 0.11 0.15 -0.04 1.79 2.02 1aocA1 LYS 32 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 1aocA1 LYS 32 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 1aocA1 LYS 32 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1aocA1 LYS 32 HD3 0.01 -0.05 0.11 -0.04 1.68 1.71 1aocA1 LYS 32 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aocA1 LYS 32 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1aocA1 ALA 33 H -0.03 0.60 -0.05 -0.55 8.40 8.38 1aocA1 ALA 33 HA 0.08 0.01 0.42 -0.75 4.34 4.10 1aocA1 ALA 33 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1aocA1 VAL 34 H 0.07 0.66 -0.18 -0.55 8.24 8.23 1aocA1 VAL 34 HA -0.11 -0.01 0.34 -0.75 4.13 3.61 1aocA1 VAL 34 HB 0.02 0.08 0.10 -0.04 2.12 2.28 1aocA1 VAL 34 HG13 -0.21 -0.01 -0.11 -0.04 0.97 0.60 1aocA1 VAL 34 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1aocA1 GLU 35 H 0.04 0.58 -0.14 -0.55 8.60 8.53 1aocA1 GLU 35 HA 0.03 0.01 0.42 -0.75 4.29 3.99 1aocA1 GLU 35 HB2 0.02 0.17 0.23 -0.04 2.09 2.47 1aocA1 GLU 35 HB3 0.01 -0.05 0.00 -0.04 1.99 1.90 1aocA1 GLU 35 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1aocA1 GLU 35 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1aocA1 ALA 36 H 0.03 0.60 -0.08 -0.55 8.40 8.41 1aocA1 ALA 36 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 1aocA1 ALA 36 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1aocA1 VAL 37 H 0.01 0.47 -0.24 -0.55 8.24 7.93 1aocA1 VAL 37 HA -0.01 -0.01 0.39 -0.75 4.13 3.73 1aocA1 VAL 37 HB -0.24 0.15 0.18 -0.04 2.12 2.17 1aocA1 VAL 37 HG13 -0.49 -0.02 -0.04 -0.04 0.97 0.39 1aocA1 VAL 37 HG23 -0.16 0.06 0.05 -0.04 0.95 0.85 1aocA1 ALA 38 H -0.07 0.52 -0.06 -0.55 8.40 8.25 1aocA1 ALA 38 HA -0.45 0.15 0.34 -0.75 4.34 3.63 1aocA1 ALA 38 HB3 -0.28 -0.00 0.09 -0.04 1.41 1.17 1aocA1 GLN 39 H -0.08 0.55 -0.22 -0.55 8.47 8.17 1aocA1 GLN 39 HA -0.09 0.02 0.56 -0.75 4.36 4.09 1aocA1 GLN 39 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.05 1aocA1 GLN 39 HB3 -0.05 0.02 0.08 -0.04 2.02 2.04 1aocA1 GLN 39 HG2 -0.03 0.33 0.25 -0.04 2.40 2.92 1aocA1 GLN 39 HG3 -0.03 -0.01 -0.16 -0.04 2.39 2.16 1aocA1 GLN 39 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1aocA1 GLN 39 HE22 0.00 0.03 0.03 -0.04 7.69 7.72 1aocA1 GLU 40 H -0.06 0.59 0.00 -0.55 8.60 8.59 1aocA1 GLU 40 HA -0.05 -0.03 0.36 -0.75 4.29 3.80 1aocA1 GLU 40 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 1aocA1 GLU 40 HB3 -0.02 -0.09 0.14 -0.04 1.99 1.99 1aocA1 GLU 40 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 1aocA1 GLU 40 HG3 -0.00 0.38 0.17 -0.04 2.34 2.85 1aocA1 SER 41 H -0.15 0.07 -1.25 -0.55 8.46 6.59 1aocA1 SER 41 HA -0.42 0.04 0.81 -0.75 4.49 4.16 1aocA1 SER 41 HB2 -0.14 -0.08 0.08 -0.04 3.95 3.77 1aocA1 SER 41 HB3 -0.21 0.22 0.27 -0.04 3.93 4.16 1aocA1 GLY 42 H -0.17 0.59 0.23 -0.55 8.43 8.54 1aocA1 GLY 42 HA2 -0.10 -0.04 0.44 -0.51 4.01 3.80 1aocA1 GLY 42 HA3 -0.10 0.07 0.56 -0.51 4.01 4.02 1aocA1 VAL 43 H -0.14 0.62 -0.02 -0.55 8.24 8.15 1aocA1 VAL 43 HA -0.04 -0.05 0.41 -0.75 4.13 3.69 1aocA1 VAL 43 HB -0.07 0.06 0.00 -0.04 2.12 2.08 1aocA1 VAL 43 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1aocA1 VAL 43 HG23 -0.06 0.04 0.09 -0.04 0.95 0.98 1aocA1 SER 44 H -0.00 0.08 0.14 -0.55 8.46 8.13 1aocA1 SER 44 HA 0.01 -0.01 0.26 -0.75 4.49 4.00 1aocA1 SER 44 HB2 0.10 0.36 0.07 -0.04 3.95 4.44 1aocA1 SER 44 HB3 0.03 -0.13 0.14 -0.04 3.93 3.92 1aocA1 GLY 45 H -0.03 0.12 -0.06 -0.55 8.43 7.91 1aocA1 GLY 45 HA2 -0.08 0.09 0.40 -0.51 4.01 3.92 1aocA1 GLY 45 HA3 -0.05 0.09 0.37 -0.51 4.01 3.91 1aocA1 ARG 46 H -0.02 0.40 0.12 -0.55 8.46 8.40 1aocA1 ARG 46 HA -0.00 0.22 0.88 -0.75 4.34 4.68 1aocA1 ARG 46 HB2 0.01 -0.02 -0.04 -0.04 1.90 1.81 1aocA1 ARG 46 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1aocA1 ARG 46 HG2 -0.00 -0.12 -0.47 -0.04 1.67 1.04 1aocA1 ARG 46 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.52 1aocA1 ARG 46 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.08 1aocA1 ARG 46 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1aocA1 GLY 47 H -0.01 0.16 0.23 -0.55 8.43 8.26 1aocA1 GLY 47 HA2 0.06 0.18 0.41 -0.51 4.01 4.15 1aocA1 GLY 47 HA3 0.08 0.03 0.47 -0.51 4.01 4.08 1aocA1 PHE 48 H 0.25 0.21 0.17 -0.55 8.34 8.42 1aocA1 PHE 48 HA 0.28 0.14 0.36 -0.75 4.62 4.64 1aocA1 PHE 48 HB2 0.14 0.03 0.16 -0.04 3.15 3.44 1aocA1 PHE 48 HB3 0.08 0.00 0.07 -0.04 3.06 3.17 1aocA1 PHE 48 HD2 0.19 -0.00 -0.13 -0.04 7.28 7.30 1aocA1 PHE 48 HE2 0.33 0.10 -0.12 -0.04 7.38 7.65 1aocA1 PHE 48 HZ 0.25 0.08 -0.30 -0.04 7.32 7.31 1aocA1 SER 49 H 0.12 0.02 -0.46 -0.55 8.46 7.60 1aocA1 SER 49 HA 0.02 0.01 0.38 -0.75 4.49 4.15 1aocA1 SER 49 HB2 -0.00 0.32 0.14 -0.04 3.95 4.37 1aocA1 SER 49 HB3 -0.00 0.02 0.10 -0.04 3.93 4.02 1aocA1 ILE 50 H -0.23 0.47 -0.27 -0.55 8.25 7.67 1aocA1 ILE 50 HA -0.14 0.17 0.32 -0.75 4.18 3.77 1aocA1 ILE 50 HB -0.46 0.03 0.12 -0.04 1.89 1.53 1aocA1 ILE 50 HG12 -0.53 0.17 0.05 -0.04 1.49 1.14 1aocA1 ILE 50 HG13 -1.85 -0.02 -0.19 -0.04 1.21 -0.89 1aocA1 ILE 50 HG23 -0.17 0.02 -0.05 -0.04 0.93 0.68 1aocA1 ILE 50 HD13 -0.39 -0.01 -0.03 -0.04 0.88 0.41 1aocA1 PHE 51 H -0.59 0.73 -0.16 -0.55 8.34 7.76 1aocA1 PHE 51 HA -0.47 0.15 0.72 -0.75 4.62 4.26 1aocA1 PHE 51 HB2 -1.42 0.14 0.09 -0.04 3.15 1.92 1aocA1 PHE 51 HB3 -0.88 -0.12 0.05 -0.04 3.06 2.06 1aocA1 PHE 51 HD2 -0.67 -0.03 -0.02 -0.04 7.28 6.53 1aocA1 PHE 51 HE2 -0.19 0.14 -0.15 -0.04 7.38 7.14 1aocA1 PHE 51 HZ -0.10 0.08 -0.24 -0.04 7.32 7.02 1aocA1 SER 52 H -0.28 0.25 -0.17 -0.55 8.46 7.71 1aocA1 SER 52 HA 0.13 0.03 0.12 -0.75 4.49 4.02 1aocA1 SER 52 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1aocA1 SER 52 HB3 0.19 -0.08 -0.01 -0.04 3.93 3.98 1aocA1 HIS 53 H 0.02 0.14 -0.75 -0.55 8.41 7.28 1aocA1 HIS 53 HA 0.02 0.13 0.72 -0.75 4.63 4.75 1aocA1 HIS 53 HB2 -0.03 0.06 -0.05 -0.04 3.26 3.20 1aocA1 HIS 53 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.16 1aocA1 HIS 53 HD2 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1aocA1 HIS 53 HE1 -0.07 0.16 -0.12 -0.04 7.75 7.67 1aocA1 HIS 54 H 0.16 0.37 0.01 -0.55 8.41 8.41 1aocA1 HIS 54 HA 0.10 0.19 0.61 -0.75 4.63 4.78 1aocA1 HIS 54 HB2 -0.00 0.10 0.09 -0.04 3.26 3.42 1aocA1 HIS 54 HB3 0.08 0.01 0.17 -0.04 3.20 3.42 1aocA1 HIS 54 HD2 0.12 0.09 0.04 -0.04 6.97 7.17 1aocA1 HIS 54 HE1 0.26 0.02 0.02 -0.04 7.75 8.00 1aocA1 PRO 55 HA 0.07 0.12 0.31 -0.51 4.44 4.44 1aocA1 PRO 55 HB2 -0.05 -0.07 0.10 -0.04 2.28 2.22 1aocA1 PRO 55 HB3 0.00 0.05 0.05 -0.04 2.02 2.09 1aocA1 PRO 55 HG2 -0.13 0.03 0.11 -0.04 2.03 2.00 1aocA1 PRO 55 HG3 -0.04 0.11 0.12 -0.04 2.03 2.17 1aocA1 PRO 55 HD2 -0.77 0.03 0.23 -0.04 3.68 3.13 1aocA1 PRO 55 HD3 -0.12 0.39 0.36 -0.04 3.65 4.24 1aocA1 VAL 56 H 0.41 0.15 -0.13 -0.55 8.24 8.12 1aocA1 VAL 56 HA 0.10 0.09 0.40 -0.75 4.13 3.97 1aocA1 VAL 56 HB 0.18 -0.00 -0.02 -0.04 2.12 2.24 1aocA1 VAL 56 HG13 -0.10 -0.02 -0.31 -0.04 0.97 0.49 1aocA1 VAL 56 HG23 0.20 0.06 -0.08 -0.04 0.95 1.09 1aocA1 PHE 57 H 0.52 0.15 -0.22 -0.55 8.34 8.24 1aocA1 PHE 57 HA 0.05 -0.05 0.27 -0.75 4.62 4.14 1aocA1 PHE 57 HB2 0.01 0.28 0.09 -0.04 3.15 3.49 1aocA1 PHE 57 HB3 0.03 -0.00 -0.06 -0.04 3.06 2.99 1aocA1 PHE 57 HD2 -0.69 -0.01 -0.00 -0.04 7.28 6.53 1aocA1 PHE 57 HE2 -1.83 -0.00 -0.06 -0.04 7.38 5.44 1aocA1 PHE 57 HZ -1.91 -0.01 -0.09 -0.04 7.32 5.27 1aocA1 ARG 58 H 0.28 0.51 -0.33 -0.55 8.46 8.36 1aocA1 ARG 58 HA 0.25 0.00 0.27 -0.75 4.34 4.10 1aocA1 ARG 58 HB2 0.14 0.05 -0.04 -0.04 1.90 2.01 1aocA1 ARG 58 HB3 0.10 -0.03 -0.15 -0.04 1.80 1.67 1aocA1 ARG 58 HG2 0.12 -0.10 -0.00 -0.04 1.67 1.65 1aocA1 ARG 58 HG3 0.12 0.11 -0.22 -0.04 1.67 1.64 1aocA1 ARG 58 HD2 0.05 -0.09 -0.06 -0.04 3.22 3.09 1aocA1 ARG 58 HD3 0.03 0.05 -0.00 -0.04 3.22 3.26 1aocA1 GLU 59 H 0.12 0.32 -0.32 -0.55 8.60 8.18 1aocA1 GLU 59 HA 0.06 0.09 0.56 -0.75 4.29 4.25 1aocA1 GLU 59 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 1aocA1 GLU 59 HB3 0.06 -0.02 0.14 -0.04 1.99 2.14 1aocA1 GLU 59 HG2 0.05 0.00 -0.23 -0.04 2.34 2.13 1aocA1 GLU 59 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 1aocA1 CYS 60 H 0.07 0.48 -0.02 -0.55 8.50 8.49 1aocA1 CYS 60 HA 0.08 0.22 0.79 -0.75 4.58 4.92 1aocA1 CYS 60 HB2 0.12 0.10 -0.20 -0.04 2.97 2.95 1aocA1 CYS 60 HB3 0.08 0.02 -0.31 -0.04 2.97 2.72 1aocA1 GLY 61 H 0.16 0.64 -0.00 -0.55 8.43 8.67 1aocA1 GLY 61 HA2 0.29 0.06 0.67 -0.51 4.01 4.52 1aocA1 GLY 61 HA3 0.38 -0.01 0.38 -0.51 4.01 4.24 1aocA1 LYS 62 H -0.00 0.16 -0.40 -0.55 8.42 7.62 1aocA1 LYS 62 HA -0.34 0.18 0.78 -0.75 4.32 4.18 1aocA1 LYS 62 HB2 -0.22 0.08 0.02 -0.04 1.87 1.71 1aocA1 LYS 62 HB3 -0.32 -0.03 0.16 -0.04 1.79 1.56 1aocA1 LYS 62 HG2 -0.75 -0.05 -0.07 -0.04 1.46 0.54 1aocA1 LYS 62 HG3 -0.22 -0.00 -0.26 -0.04 1.46 0.94 1aocA1 LYS 62 HD2 -0.09 0.10 -0.03 -0.04 1.69 1.63 1aocA1 LYS 62 HD3 -0.18 -0.05 -0.00 -0.04 1.68 1.41 1aocA1 LYS 62 HE2 -0.03 -0.10 -0.04 -0.04 2.99 2.78 1aocA1 LYS 62 HE3 0.11 0.02 -0.05 -0.04 2.99 3.03 1aocA1 TYR 63 H 0.09 0.19 -0.32 -0.55 8.29 7.69 1aocA1 TYR 63 HA -0.04 0.14 0.66 -0.75 4.56 4.57 1aocA1 TYR 63 HB2 -0.03 -0.04 0.15 -0.04 3.06 3.10 1aocA1 TYR 63 HB3 -0.03 0.17 0.26 -0.04 2.98 3.33 1aocA1 TYR 63 HD2 0.04 0.08 0.07 -0.04 7.15 7.30 1aocA1 TYR 63 HE2 0.06 0.00 0.04 -0.04 6.85 6.92 1aocA1 GLU 64 H -0.10 0.54 -0.33 -0.55 8.60 8.16 1aocA1 GLU 64 HA -0.07 0.22 0.60 -0.75 4.29 4.29 1aocA1 GLU 64 HB2 -0.05 0.00 0.17 -0.04 2.09 2.17 1aocA1 GLU 64 HB3 0.01 -0.11 0.06 -0.04 1.99 1.90 1aocA1 GLU 64 HG2 0.04 0.05 0.07 -0.04 2.34 2.45 1aocA1 GLU 64 HG3 -0.23 0.08 -0.01 -0.04 2.34 2.15 1aocA1 CYS 65 H -0.08 0.46 0.23 -0.55 8.50 8.57 1aocA1 CYS 65 HA 0.01 0.08 0.26 -0.75 4.58 4.18 1aocA1 CYS 65 HB2 -0.05 -0.05 0.02 -0.04 2.97 2.84 1aocA1 CYS 65 HB3 -0.05 0.03 -0.07 -0.04 2.97 2.84 1aocA1 ARG 66 H 0.02 0.02 -0.31 -0.55 8.46 7.64 1aocA1 ARG 66 HA 0.05 0.10 0.36 -0.75 4.34 4.10 1aocA1 ARG 66 HB2 0.04 -0.07 0.04 -0.04 1.90 1.87 1aocA1 ARG 66 HB3 0.04 0.04 -0.06 -0.04 1.80 1.78 1aocA1 ARG 66 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 1aocA1 ARG 66 HG3 0.04 0.03 0.03 -0.04 1.67 1.72 1aocA1 ARG 66 HD2 0.02 -0.07 -0.09 -0.04 3.22 3.04 1aocA1 ARG 66 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 1aocA1 THR 67 H 0.05 0.35 -0.27 -0.55 8.28 7.86 1aocA1 THR 67 HA 0.07 0.20 0.92 -0.75 4.39 4.82 1aocA1 THR 67 HB 0.01 -0.02 0.06 -0.04 4.32 4.32 1aocA1 THR 67 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1aocA1 VAL 68 H 0.14 0.40 -0.01 -0.55 8.24 8.22 1aocA1 VAL 68 HA 0.33 0.02 0.66 -0.75 4.13 4.39 1aocA1 VAL 68 HB 0.27 -0.02 -0.03 -0.04 2.12 2.30 1aocA1 VAL 68 HG13 0.45 0.01 -0.16 -0.04 0.97 1.23 1aocA1 VAL 68 HG23 0.17 0.06 -0.04 -0.04 0.95 1.10 1aocA1 ARG 69 H 0.42 0.14 0.23 -0.55 8.46 8.70 1aocA1 ARG 69 HA -0.21 0.23 0.76 -0.75 4.34 4.37 1aocA1 ARG 69 HB2 -0.79 -0.07 0.10 -0.04 1.90 1.10 1aocA1 ARG 69 HB3 -0.40 -0.05 0.10 -0.04 1.80 1.41 1aocA1 ARG 69 HG2 -0.04 0.07 -0.08 -0.04 1.67 1.58 1aocA1 ARG 69 HG3 0.07 0.19 -0.04 -0.04 1.67 1.85 1aocA1 ARG 69 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1aocA1 ARG 69 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.07 1aocA1 PRO 70 HA -0.70 0.09 0.31 -0.51 4.44 3.63 1aocA1 PRO 70 HB2 -0.29 0.06 -0.12 -0.04 2.28 1.88 1aocA1 PRO 70 HB3 -1.40 0.04 -0.01 -0.04 2.02 0.61 1aocA1 PRO 70 HG2 -0.50 -0.03 0.06 -0.04 2.03 1.51 1aocA1 PRO 70 HG3 -0.81 0.08 0.03 -0.04 2.03 1.29 1aocA1 PRO 70 HD2 -0.63 0.10 0.20 -0.04 3.68 3.32 1aocA1 PRO 70 HD3 -1.83 0.19 0.12 -0.04 3.65 2.09 1aocA1 GLU 71 H -0.41 0.11 -0.21 -0.55 8.60 7.55 1aocA1 GLU 71 HA -0.23 0.09 0.38 -0.75 4.29 3.78 1aocA1 GLU 71 HB2 -0.03 0.03 0.07 -0.04 2.09 2.11 1aocA1 GLU 71 HB3 -0.13 0.00 0.06 -0.04 1.99 1.88 1aocA1 GLU 71 HG2 -0.42 0.04 -0.08 -0.04 2.34 1.84 1aocA1 GLU 71 HG3 -0.11 0.04 -0.04 -0.04 2.34 2.18 1aocA1 HIS 72 H -0.42 0.25 -0.38 -0.55 8.41 7.31 1aocA1 HIS 72 HA -0.17 0.05 0.25 -0.75 4.63 4.00 1aocA1 HIS 72 HB2 0.01 0.11 -0.03 -0.04 3.26 3.32 1aocA1 HIS 72 HB3 -0.05 0.02 0.08 -0.04 3.20 3.21 1aocA1 HIS 72 HD2 -0.08 0.03 -0.02 -0.04 6.97 6.86 1aocA1 HIS 72 HE1 -0.03 0.19 0.13 -0.04 7.75 8.00 1aocA1 SER 73 H 0.01 0.32 -0.52 -0.55 8.46 7.72 1aocA1 SER 73 HA -0.21 0.20 0.81 -0.75 4.49 4.54 1aocA1 SER 73 HB2 0.33 -0.01 0.09 -0.04 3.95 4.32 1aocA1 SER 73 HB3 0.22 -0.11 -0.05 -0.04 3.93 3.95 1aocA1 ARG 74 H -0.35 0.37 -0.13 -0.55 8.46 7.80 1aocA1 ARG 74 HA -0.38 0.30 0.71 -0.75 4.34 4.22 1aocA1 ARG 74 HB2 -1.15 0.12 0.13 -0.04 1.90 0.95 1aocA1 ARG 74 HB3 -0.61 -0.15 0.08 -0.04 1.80 1.08 1aocA1 ARG 74 HG2 -0.45 0.04 0.04 -0.04 1.67 1.26 1aocA1 ARG 74 HG3 -0.19 -0.08 0.03 -0.04 1.67 1.39 1aocA1 ARG 74 HD2 -0.63 0.24 0.14 -0.04 3.22 2.92 1aocA1 ARG 74 HD3 -1.35 0.00 -0.10 -0.04 3.22 1.72 1aocA1 CYS 75 H -0.08 0.29 0.08 -0.55 8.50 8.25 1aocA1 CYS 75 HA 0.15 0.11 0.10 -0.75 4.58 4.18 1aocA1 CYS 75 HB2 -0.28 -0.04 0.00 -0.04 2.97 2.61 1aocA1 CYS 75 HB3 -0.04 0.06 -0.02 -0.04 2.97 2.93 1aocA1 TYR 76 H -0.35 0.01 -0.34 -0.55 8.29 7.06 1aocA1 TYR 76 HA -0.28 0.14 0.17 -0.75 4.56 3.84 1aocA1 TYR 76 HB2 -0.76 0.03 -0.14 -0.04 3.06 2.15 1aocA1 TYR 76 HB3 -0.83 -0.03 -0.10 -0.04 2.98 1.98 1aocA1 TYR 76 HD2 -0.20 -0.02 -0.16 -0.04 7.15 6.73 1aocA1 TYR 76 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 1aocA1 ASN 77 H -0.44 0.51 -0.53 -0.55 8.53 7.53 1aocA1 ASN 77 HA 0.12 0.12 0.77 -0.75 4.76 5.02 1aocA1 ASN 77 HB2 -0.45 0.13 -0.04 -0.04 2.88 2.47 1aocA1 ASN 77 HB3 -0.24 0.02 0.15 -0.04 2.79 2.68 1aocA1 ASN 77 HD21 0.02 -0.14 -0.15 -0.04 7.03 6.71 1aocA1 ASN 77 HD22 -0.35 0.58 0.00 -0.04 7.74 7.93 1aocA1 PHE 78 H -0.08 0.52 -0.22 -0.55 8.34 8.01 1aocA1 PHE 78 HA -0.16 0.15 0.82 -0.75 4.62 4.68 1aocA1 PHE 78 HB2 -0.17 0.07 0.07 -0.04 3.15 3.08 1aocA1 PHE 78 HB3 -0.16 0.01 0.08 -0.04 3.06 2.95 1aocA1 PHE 78 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.06 1aocA1 PHE 78 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 1aocA1 PHE 78 HZ 0.02 -0.07 -0.07 -0.04 7.32 7.17 1aocA1 PRO 79 HA -1.29 -0.00 0.40 -0.51 4.44 3.03 1aocA1 PRO 79 HB2 -0.14 0.02 -0.00 -0.04 2.28 2.12 1aocA1 PRO 79 HB3 -0.15 0.03 0.08 -0.04 2.02 1.94 1aocA1 PRO 79 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 1aocA1 PRO 79 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1aocA1 PRO 79 HD2 0.06 0.10 0.25 -0.04 3.68 4.05 1aocA1 PRO 79 HD3 -0.12 0.15 0.13 -0.04 3.65 3.77 1aocA1 PRO 80 HA -0.09 0.03 0.32 -0.51 4.44 4.20 1aocA1 PRO 80 HB2 0.04 0.02 0.11 -0.04 2.28 2.41 1aocA1 PRO 80 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 1aocA1 PRO 80 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.88 1aocA1 PRO 80 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1aocA1 PRO 80 HD2 -0.07 0.15 0.26 -0.04 3.68 3.98 1aocA1 PRO 80 HD3 -0.05 0.06 0.23 -0.04 3.65 3.85 1aocA1 PHE 81 H -0.41 0.63 0.19 -0.55 8.34 8.19 1aocA1 PHE 81 HA -0.00 0.27 0.24 -0.75 4.62 4.38 1aocA1 PHE 81 HB2 0.03 0.08 0.13 -0.04 3.15 3.35 1aocA1 PHE 81 HB3 0.04 0.01 0.18 -0.04 3.06 3.25 1aocA1 PHE 81 HD2 0.01 0.13 -0.24 -0.04 7.28 7.14 1aocA1 PHE 81 HE2 0.01 0.07 -0.18 -0.04 7.38 7.25 1aocA1 PHE 81 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.24 1aocA1 THR 82 H -0.04 0.09 -0.14 -0.55 8.28 7.65 1aocA1 THR 82 HA 0.12 0.21 0.90 -0.75 4.39 4.87 1aocA1 THR 82 HB 0.05 0.01 0.01 -0.04 4.32 4.35 1aocA1 THR 82 HG23 0.07 0.02 -0.21 -0.04 1.22 1.06 1aocA1 HIS 83 H 0.18 0.14 0.12 -0.55 8.41 8.30 1aocA1 HIS 83 HA -0.21 0.10 0.79 -0.75 4.63 4.56 1aocA1 HIS 83 HB2 -0.06 -0.01 0.05 -0.04 3.26 3.20 1aocA1 HIS 83 HB3 -0.10 0.09 0.01 -0.04 3.20 3.16 1aocA1 HIS 83 HD2 -0.03 0.04 -0.04 -0.04 6.97 6.89 1aocA1 HIS 83 HE1 -0.84 -0.02 -0.05 -0.04 7.75 6.79 1aocA1 PHE 84 H -0.12 0.09 0.07 -0.55 8.34 7.83 1aocA1 PHE 84 HA 0.06 0.09 0.52 -0.75 4.62 4.53 1aocA1 PHE 84 HB2 0.05 -0.00 -0.10 -0.04 3.15 3.05 1aocA1 PHE 84 HB3 0.04 0.02 -0.16 -0.04 3.06 2.92 1aocA1 PHE 84 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1aocA1 PHE 84 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1aocA1 PHE 84 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 1aocA1 LYS 85 H 0.20 0.12 0.14 -0.55 8.42 8.33 1aocA1 LYS 85 HA 0.09 0.10 0.45 -0.75 4.32 4.21 1aocA1 LYS 85 HB2 0.09 0.02 0.15 -0.04 1.87 2.10 1aocA1 LYS 85 HB3 0.08 -0.05 0.15 -0.04 1.79 1.93 1aocA1 LYS 85 HG2 0.06 -0.03 0.00 -0.04 1.46 1.46 1aocA1 LYS 85 HG3 0.06 0.02 -0.04 -0.04 1.46 1.46 1aocA1 LYS 85 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1aocA1 LYS 85 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 1aocA1 LYS 85 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1aocA1 LYS 85 HE3 0.07 0.02 0.03 -0.04 2.99 3.07 1aocA1 SER 86 H 0.09 0.14 0.04 -0.55 8.46 8.18 1aocA1 SER 86 HA 0.06 0.23 0.78 -0.75 4.49 4.80 1aocA1 SER 86 HB2 0.05 0.02 -0.14 -0.04 3.95 3.83 1aocA1 SER 86 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 1aocA1 GLU 87 H 0.06 0.31 0.09 -0.55 8.60 8.51 1aocA1 GLU 87 HA -0.06 -0.00 0.97 -0.75 4.29 4.44 1aocA1 GLU 87 HB2 0.26 -0.09 -0.14 -0.04 2.09 2.08 1aocA1 GLU 87 HB3 0.12 0.02 0.02 -0.04 1.99 2.11 1aocA1 GLU 87 HG2 0.07 0.39 -0.21 -0.04 2.34 2.54 1aocA1 GLU 87 HG3 0.01 0.03 -0.29 -0.04 2.34 2.05 1aocA1 CYS 88 H -0.04 0.57 0.19 -0.55 8.50 8.67 1aocA1 CYS 88 HA 0.01 0.08 0.42 -0.75 4.58 4.34 1aocA1 CYS 88 HB2 -0.01 0.02 0.05 -0.04 2.97 3.00 1aocA1 CYS 88 HB3 0.03 0.03 0.13 -0.04 2.97 3.11 1aocA1 PRO 89 HA 0.05 0.06 0.53 -0.51 4.44 4.57 1aocA1 PRO 89 HB2 0.12 -0.07 0.04 -0.04 2.28 2.33 1aocA1 PRO 89 HB3 0.09 0.06 0.08 -0.04 2.02 2.22 1aocA1 PRO 89 HG2 0.17 0.04 0.08 -0.04 2.03 2.27 1aocA1 PRO 89 HG3 0.08 0.07 0.09 -0.04 2.03 2.23 1aocA1 PRO 89 HD2 0.13 0.04 0.19 -0.04 3.68 4.00 1aocA1 PRO 89 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 1aocA1 VAL 90 H 0.03 0.15 0.17 -0.55 8.24 8.05 1aocA1 VAL 90 HA 0.01 0.21 0.89 -0.75 4.13 4.48 1aocA1 VAL 90 HB 0.06 -0.03 0.03 -0.04 2.12 2.14 1aocA1 VAL 90 HG13 0.13 0.00 -0.31 -0.04 0.97 0.75 1aocA1 VAL 90 HG23 0.06 0.03 -0.34 -0.04 0.95 0.67 1aocA1 SER 91 H -0.01 0.81 0.18 -0.55 8.46 8.89 1aocA1 SER 91 HA -0.01 0.09 0.80 -0.75 4.49 4.62 1aocA1 SER 91 HB2 -0.11 -0.01 0.02 -0.04 3.95 3.80 1aocA1 SER 91 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 1aocA1 THR 92 H 0.06 0.18 0.12 -0.55 8.28 8.09 1aocA1 THR 92 HA 0.04 0.45 1.03 -0.75 4.39 5.16 1aocA1 THR 92 HB 0.14 -0.04 0.08 -0.04 4.32 4.45 1aocA1 THR 92 HG23 0.15 -0.00 -0.24 -0.04 1.22 1.09 1aocA1 ARG 93 H 0.03 0.64 0.30 -0.55 8.46 8.87 1aocA1 ARG 93 HA 0.04 0.08 0.83 -0.75 4.34 4.53 1aocA1 ARG 93 HB2 -0.05 -0.03 -0.07 -0.04 1.90 1.72 1aocA1 ARG 93 HB3 -0.11 0.15 -0.02 -0.04 1.80 1.77 1aocA1 ARG 93 HG2 -0.05 -0.02 0.07 -0.04 1.67 1.63 1aocA1 ARG 93 HG3 0.01 0.13 -0.14 -0.04 1.67 1.63 1aocA1 ARG 93 HD2 -0.05 0.09 -0.03 -0.04 3.22 3.20 1aocA1 ARG 93 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1aocA1 ASP 94 H -0.61 0.12 0.14 -0.55 8.40 7.50 1aocA1 ASP 94 HA -1.17 0.02 0.59 -0.75 4.63 3.32 1aocA1 ASP 94 HB2 -2.04 -0.00 0.07 -0.04 2.71 0.70 1aocA1 ASP 94 HB3 -0.77 0.01 -0.08 -0.04 2.70 1.82 1aocA1 CYS 95 H -0.43 0.19 -0.02 -0.55 8.50 7.69 1aocA1 CYS 95 HA -0.23 0.10 0.73 -0.75 4.58 4.43 1aocA1 CYS 95 HB2 -0.18 0.06 -0.16 -0.04 2.97 2.65 1aocA1 CYS 95 HB3 -0.19 0.43 0.18 -0.04 2.97 3.35 1aocA1 GLU 96 H -0.19 0.19 -0.08 -0.55 8.60 7.97 1aocA1 GLU 96 HA -0.18 0.48 0.80 -0.75 4.29 4.64 1aocA1 GLU 96 HB2 -0.18 -0.02 -0.18 -0.04 2.09 1.66 1aocA1 GLU 96 HB3 -0.15 -0.04 0.09 -0.04 1.99 1.85 1aocA1 GLU 96 HG2 -0.11 -0.04 0.05 -0.04 2.34 2.20 1aocA1 GLU 96 HG3 -0.13 0.10 0.02 -0.04 2.34 2.28 1aocA1 PRO 97 HA -0.17 0.01 0.61 -0.51 4.44 4.38 1aocA1 PRO 97 HB2 -0.38 0.19 0.03 -0.04 2.28 2.07 1aocA1 PRO 97 HB3 -0.31 -0.05 0.12 -0.04 2.02 1.75 1aocA1 PRO 97 HG2 -0.30 0.04 -0.05 -0.04 2.03 1.68 1aocA1 PRO 97 HG3 -0.33 0.02 -0.05 -0.04 2.03 1.63 1aocA1 PRO 97 HD2 -0.21 0.30 0.06 -0.04 3.68 3.79 1aocA1 PRO 97 HD3 -0.22 0.05 -0.33 -0.04 3.65 3.11 1aocA1 VAL 98 H -0.07 0.08 0.28 -0.55 8.24 7.98 1aocA1 VAL 98 HA -0.03 0.35 0.85 -0.75 4.13 4.55 1aocA1 VAL 98 HB 0.08 -0.07 0.14 -0.04 2.12 2.23 1aocA1 VAL 98 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1aocA1 VAL 98 HG23 0.14 -0.01 0.10 -0.04 0.95 1.14 1aocA1 PHE 99 H -0.20 0.11 0.19 -0.55 8.34 7.89 1aocA1 PHE 99 HA -0.30 0.25 0.99 -0.75 4.62 4.81 1aocA1 PHE 99 HB2 -0.31 0.07 0.12 -0.04 3.15 2.99 1aocA1 PHE 99 HB3 0.03 -0.09 -0.17 -0.04 3.06 2.79 1aocA1 PHE 99 HD2 -0.24 -0.00 -0.06 -0.04 7.28 6.94 1aocA1 PHE 99 HE2 0.15 -0.03 -0.02 -0.04 7.38 7.45 1aocA1 PHE 99 HZ 0.17 0.09 -0.01 -0.04 7.32 7.53 1aocA1 GLY 100 H -0.40 0.63 0.35 -0.55 8.43 8.46 1aocA1 GLY 100 HA2 -0.46 0.07 0.44 -0.51 4.01 3.55 1aocA1 GLY 100 HA3 -0.37 0.07 0.27 -0.51 4.01 3.47 1aocA1 TYR 101 H 0.20 0.25 0.11 -0.55 8.29 8.29 1aocA1 TYR 101 HA 0.11 0.40 0.93 -0.75 4.56 5.25 1aocA1 TYR 101 HB2 0.10 0.03 0.11 -0.04 3.06 3.25 1aocA1 TYR 101 HB3 0.09 0.09 -0.09 -0.04 2.98 3.03 1aocA1 TYR 101 HD2 0.19 0.11 -0.20 -0.04 7.15 7.21 1aocA1 TYR 101 HE2 0.44 -0.03 -0.06 -0.04 6.85 7.15 1aocA1 THR 102 H 0.01 0.42 0.09 -0.55 8.28 8.26 1aocA1 THR 102 HA -0.50 0.26 0.56 -0.75 4.39 3.95 1aocA1 THR 102 HB -0.31 -0.06 0.26 -0.04 4.32 4.17 1aocA1 THR 102 HG23 -0.48 0.03 -0.09 -0.04 1.22 0.64 1aocA1 VAL 103 H -0.22 0.44 0.24 -0.55 8.24 8.16 1aocA1 VAL 103 HA -0.04 0.16 0.46 -0.75 4.13 3.96 1aocA1 VAL 103 HB -0.11 -0.08 0.14 -0.04 2.12 2.03 1aocA1 VAL 103 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1aocA1 VAL 103 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.73 1aocA1 ALA 104 H -0.07 0.00 -0.18 -0.55 8.40 7.60 1aocA1 ALA 104 HA -0.01 0.16 0.41 -0.75 4.34 4.15 1aocA1 ALA 104 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1aocA1 GLY 105 H 0.02 0.56 -0.73 -0.55 8.43 7.73 1aocA1 GLY 105 HA2 0.09 0.15 0.22 -0.51 4.01 3.97 1aocA1 GLY 105 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1aocA1 GLU 106 H 0.05 -0.06 -0.33 -0.55 8.60 7.72 1aocA1 GLU 106 HA 0.16 0.11 0.41 -0.75 4.29 4.22 1aocA1 GLU 106 HB2 0.02 -0.07 -0.09 -0.04 2.09 1.90 1aocA1 GLU 106 HB3 0.07 0.05 0.04 -0.04 1.99 2.12 1aocA1 GLU 106 HG2 0.04 0.06 -0.03 -0.04 2.34 2.36 1aocA1 GLU 106 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.15 1aocA1 PHE 107 H 0.28 0.11 0.21 -0.55 8.34 8.39 1aocA1 PHE 107 HA -0.24 0.20 0.75 -0.75 4.62 4.58 1aocA1 PHE 107 HB2 0.10 0.04 0.09 -0.04 3.15 3.34 1aocA1 PHE 107 HB3 0.03 -0.05 0.16 -0.04 3.06 3.16 1aocA1 PHE 107 HD2 -0.23 -0.01 -0.18 -0.04 7.28 6.82 1aocA1 PHE 107 HE2 -0.33 -0.05 -0.11 -0.04 7.38 6.85 1aocA1 PHE 107 HZ -0.06 -0.04 -0.09 -0.04 7.32 7.09 1aocA1 ARG 108 H -0.87 0.66 0.40 -0.55 8.46 8.10 1aocA1 ARG 108 HA -0.14 0.12 0.92 -0.75 4.34 4.49 1aocA1 ARG 108 HB2 0.10 0.04 -0.17 -0.04 1.90 1.84 1aocA1 ARG 108 HB3 0.05 0.03 -0.17 -0.04 1.80 1.66 1aocA1 ARG 108 HG2 -0.04 -0.04 -0.66 -0.04 1.67 0.89 1aocA1 ARG 108 HG3 -0.03 -0.03 -0.22 -0.04 1.67 1.35 1aocA1 ARG 108 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 1aocA1 ARG 108 HD3 0.01 0.08 0.06 -0.04 3.22 3.33 1aocA1 VAL 109 H -0.02 0.20 0.18 -0.55 8.24 8.05 1aocA1 VAL 109 HA -0.04 0.25 0.87 -0.75 4.13 4.45 1aocA1 VAL 109 HB 0.12 0.06 0.25 -0.04 2.12 2.51 1aocA1 VAL 109 HG13 0.17 0.01 -0.12 -0.04 0.97 0.98 1aocA1 VAL 109 HG23 0.23 -0.02 0.01 -0.04 0.95 1.13 1aocA1 ILE 110 H -0.07 0.46 -0.07 -0.55 8.25 8.02 1aocA1 ILE 110 HA -0.02 0.11 0.73 -0.75 4.18 4.26 1aocA1 ILE 110 HB -0.20 0.01 -0.35 -0.04 1.89 1.30 1aocA1 ILE 110 HG12 -0.53 0.02 -0.32 -0.04 1.49 0.61 1aocA1 ILE 110 HG13 -0.33 -0.09 -0.46 -0.04 1.21 0.28 1aocA1 ILE 110 HG23 -0.17 0.03 -0.24 -0.04 0.93 0.51 1aocA1 ILE 110 HD13 -0.79 0.00 -0.37 -0.04 0.88 -0.32 1aocA1 VAL 111 H 0.09 0.49 0.14 -0.55 8.24 8.40 1aocA1 VAL 111 HA 0.11 -0.02 0.35 -0.75 4.13 3.81 1aocA1 VAL 111 HB 0.22 0.04 -0.05 -0.04 2.12 2.29 1aocA1 VAL 111 HG13 0.21 -0.02 -0.31 -0.04 0.97 0.81 1aocA1 VAL 111 HG23 0.29 -0.02 -0.35 -0.04 0.95 0.83 1aocA1 GLN 112 H 0.07 0.24 0.16 -0.55 8.47 8.39 1aocA1 GLN 112 HA -0.02 0.09 0.72 -0.75 4.36 4.40 1aocA1 GLN 112 HB2 -0.00 -0.06 0.16 -0.04 2.15 2.20 1aocA1 GLN 112 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 1aocA1 GLN 112 HG2 -0.04 0.15 -0.36 -0.04 2.40 2.11 1aocA1 GLN 112 HG3 -0.06 -0.02 -0.26 -0.04 2.39 2.01 1aocA1 GLN 112 HE21 -0.15 0.26 0.13 -0.04 6.97 7.16 1aocA1 GLN 112 HE22 -0.14 0.55 -0.12 -0.04 7.69 7.95 1aocA1 ALA 113 H 0.06 0.91 0.11 -0.55 8.40 8.93 1aocA1 ALA 113 HA 0.04 0.11 0.70 -0.75 4.34 4.44 1aocA1 ALA 113 HB3 0.08 -0.00 0.02 -0.04 1.41 1.46 1aocA1 PRO 114 HA 0.01 0.09 0.36 -0.51 4.44 4.39 1aocA1 PRO 114 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1aocA1 PRO 114 HB3 -0.00 0.08 0.01 -0.04 2.02 2.06 1aocA1 PRO 114 HG2 -0.01 0.08 0.01 -0.04 2.03 2.07 1aocA1 PRO 114 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 1aocA1 PRO 114 HD2 0.01 0.09 0.09 -0.04 3.68 3.83 1aocA1 PRO 114 HD3 0.01 0.15 -0.40 -0.04 3.65 3.37 1aocA1 ARG 115 H 0.03 0.10 -0.12 -0.55 8.46 7.91 1aocA1 ARG 115 HA 0.03 0.12 0.43 -0.75 4.34 4.17 1aocA1 ARG 115 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 1aocA1 ARG 115 HB3 0.03 -0.05 0.05 -0.04 1.80 1.79 1aocA1 ARG 115 HG2 0.02 0.05 -0.14 -0.04 1.67 1.56 1aocA1 ARG 115 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1aocA1 ARG 115 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1aocA1 ARG 115 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 1aocA1 ALA 116 H 0.06 -0.01 -0.26 -0.55 8.40 7.64 1aocA1 ALA 116 HA 0.07 0.09 0.38 -0.75 4.34 4.13 1aocA1 ALA 116 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 1aocA1 GLY 117 H 0.09 0.19 -0.40 -0.55 8.43 7.77 1aocA1 GLY 117 HA2 0.10 0.05 0.22 -0.51 4.01 3.87 1aocA1 GLY 117 HA3 0.18 0.18 0.67 -0.51 4.01 4.53 1aocA1 PHE 118 H 0.15 0.45 -0.02 -0.55 8.34 8.37 1aocA1 PHE 118 HA -0.04 0.20 0.91 -0.75 4.62 4.94 1aocA1 PHE 118 HB2 -0.93 0.07 -0.12 -0.04 3.15 2.13 1aocA1 PHE 118 HB3 -0.26 -0.09 0.04 -0.04 3.06 2.70 1aocA1 PHE 118 HD2 -0.17 -0.05 -0.16 -0.04 7.28 6.86 1aocA1 PHE 118 HE2 0.20 0.15 -0.04 -0.04 7.38 7.65 1aocA1 PHE 118 HZ 0.02 -0.06 -0.01 -0.04 7.32 7.22 1aocA1 ARG 119 H -0.40 0.27 0.08 -0.55 8.46 7.86 1aocA1 ARG 119 HA -0.27 0.10 0.83 -0.75 4.34 4.24 1aocA1 ARG 119 HB2 -0.12 -0.10 0.04 -0.04 1.90 1.67 1aocA1 ARG 119 HB3 -0.13 0.09 -0.04 -0.04 1.80 1.67 1aocA1 ARG 119 HG2 -0.07 0.01 -0.23 -0.04 1.67 1.34 1aocA1 ARG 119 HG3 -0.05 -0.03 -0.48 -0.04 1.67 1.07 1aocA1 ARG 119 HD2 -0.06 0.05 -0.07 -0.04 3.22 3.10 1aocA1 ARG 119 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1aocA1 GLN 120 H -0.25 0.24 0.16 -0.55 8.47 8.08 1aocA1 GLN 120 HA -0.17 0.43 1.08 -0.75 4.36 4.94 1aocA1 GLN 120 HB2 -0.15 0.04 0.10 -0.04 2.15 2.10 1aocA1 GLN 120 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 1aocA1 GLN 120 HG2 -0.25 0.02 -0.14 -0.04 2.40 1.99 1aocA1 GLN 120 HG3 -0.46 -0.02 -0.15 -0.04 2.39 1.72 1aocA1 GLN 120 HE21 0.08 0.17 0.14 -0.04 6.97 7.32 1aocA1 GLN 120 HE22 0.07 0.56 0.09 -0.04 7.69 8.36 1aocA1 CYS 121 H -0.01 0.62 0.25 -0.55 8.50 8.81 1aocA1 CYS 121 HA -0.16 0.41 1.13 -0.75 4.58 5.21 1aocA1 CYS 121 HB2 -0.01 -0.03 -0.10 -0.04 2.97 2.78 1aocA1 CYS 121 HB3 -0.14 -0.03 -0.15 -0.04 2.97 2.60 1aocA1 VAL 122 H -0.17 0.61 0.19 -0.55 8.24 8.33 1aocA1 VAL 122 HA 0.07 0.10 0.62 -0.75 4.13 4.17 1aocA1 VAL 122 HB -0.14 -0.05 0.03 -0.04 2.12 1.91 1aocA1 VAL 122 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 1aocA1 VAL 122 HG23 -0.47 0.01 -0.26 -0.04 0.95 0.18 1aocA1 TRP 123 H 0.46 0.13 -0.02 -0.55 7.97 7.99 1aocA1 TRP 123 HA -0.14 0.03 0.63 -0.75 4.62 4.39 1aocA1 TRP 123 HB2 -0.08 0.03 0.01 -0.04 3.23 3.15 1aocA1 TRP 123 HB3 -0.32 0.06 -0.15 -0.04 3.23 2.78 1aocA1 TRP 123 HD1 0.01 0.00 -0.34 -0.04 7.22 6.85 1aocA1 TRP 123 HE1 -0.00 0.44 -0.14 -0.04 10.20 10.46 1aocA1 TRP 123 HE3 -0.12 0.06 -0.42 -0.04 7.59 7.07 1aocA1 TRP 123 HZ2 -0.02 0.07 -0.02 -0.04 7.44 7.44 1aocA1 TRP 123 HZ3 -0.04 0.06 -0.13 -0.04 7.13 6.99 1aocA1 TRP 123 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1aocA1 GLN 124 H -0.07 0.64 0.37 -0.55 8.47 8.86 1aocA1 GLN 124 HA -0.03 0.23 0.85 -0.75 4.36 4.66 1aocA1 GLN 124 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.15 1aocA1 GLN 124 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.89 1aocA1 GLN 124 HG2 -0.10 0.04 -0.00 -0.04 2.40 2.30 1aocA1 GLN 124 HG3 -0.08 0.18 -0.01 -0.04 2.39 2.44 1aocA1 GLN 124 HE21 -0.04 -0.13 -0.09 -0.04 6.97 6.67 1aocA1 GLN 124 HE22 -0.06 0.37 -0.41 -0.04 7.69 7.55 1aocA1 HIS 125 H 0.12 0.77 0.14 -0.55 8.41 8.89 1aocA1 HIS 125 HA 0.06 0.24 0.81 -0.75 4.63 4.99 1aocA1 HIS 125 HB2 0.07 -0.04 -0.25 -0.04 3.26 2.99 1aocA1 HIS 125 HB3 0.06 -0.10 -0.18 -0.04 3.20 2.94 1aocA1 HIS 125 HD2 0.09 0.26 -0.02 -0.04 6.97 7.25 1aocA1 HIS 125 HE1 -0.13 -0.20 -0.24 -0.04 7.75 7.14 1aocA1 LYS 126 H 0.06 0.70 0.15 -0.55 8.42 8.77 1aocA1 LYS 126 HA 0.04 0.18 0.89 -0.75 4.32 4.67 1aocA1 LYS 126 HB2 -0.01 0.06 -0.04 -0.04 1.87 1.85 1aocA1 LYS 126 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1aocA1 LYS 126 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 1aocA1 LYS 126 HG3 0.01 -0.04 -0.36 -0.04 1.46 1.03 1aocA1 LYS 126 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.55 1aocA1 LYS 126 HD3 -0.02 0.05 -0.09 -0.04 1.68 1.59 1aocA1 LYS 126 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1aocA1 LYS 126 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1aocA1 CYS 127 H -0.00 0.11 0.05 -0.55 8.50 8.12 1aocA1 CYS 127 HA -0.01 0.12 0.40 -0.75 4.58 4.33 1aocA1 CYS 127 HB2 -0.01 -0.12 0.09 -0.04 2.97 2.89 1aocA1 CYS 127 HB3 -0.01 0.22 -0.02 -0.04 2.97 3.12 1aocA1 ARG 128 H -0.07 0.67 0.29 -0.55 8.46 8.79 1aocA1 ARG 128 HA -0.26 0.04 0.33 -0.75 4.34 3.69 1aocA1 ARG 128 HB2 -0.17 -0.03 -0.46 -0.04 1.90 1.21 1aocA1 ARG 128 HB3 -0.26 -0.01 -0.02 -0.04 1.80 1.47 1aocA1 ARG 128 HG2 -1.35 -0.02 -0.15 -0.04 1.67 0.11 1aocA1 ARG 128 HG3 -0.93 0.00 -0.07 -0.04 1.67 0.63 1aocA1 ARG 128 HD2 -0.22 -0.01 -0.07 -0.04 3.22 2.88 1aocA1 ARG 128 HD3 -0.16 0.04 -0.35 -0.04 3.22 2.72 1aocA1 PHE 129 H 0.00 0.14 -0.25 -0.55 8.34 7.68 1aocA1 PHE 129 HA -0.00 0.23 0.85 -0.75 4.62 4.94 1aocA1 PHE 129 HB2 -0.02 -0.02 0.09 -0.04 3.15 3.16 1aocA1 PHE 129 HB3 -0.01 -0.00 0.11 -0.04 3.06 3.11 1aocA1 PHE 129 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1aocA1 PHE 129 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.29 1aocA1 PHE 129 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1aocA1 GLY 130 H -0.01 0.35 -0.36 -0.55 8.43 7.87 1aocA1 GLY 130 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 1aocA1 GLY 130 HA3 0.03 -0.01 0.31 -0.51 4.01 3.83 1aocA1 SER 131 H 0.01 0.10 0.13 -0.55 8.46 8.15 1aocA1 SER 131 HA -0.03 0.31 1.07 -0.75 4.49 5.09 1aocA1 SER 131 HB2 -0.02 -0.08 0.23 -0.04 3.95 4.04 1aocA1 SER 131 HB3 -0.05 0.01 0.21 -0.04 3.93 4.05 1aocA1 ASN 132 H 0.02 0.24 -0.11 -0.55 8.53 8.14 1aocA1 ASN 132 HA -0.03 0.11 0.73 -0.75 4.76 4.82 1aocA1 ASN 132 HB2 -0.04 -0.02 0.19 -0.04 2.88 2.97 1aocA1 ASN 132 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 1aocA1 ASN 132 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 1aocA1 ASN 132 HD22 -0.05 0.14 0.00 -0.04 7.74 7.79 1aocA1 SER 133 H -0.06 0.09 0.19 -0.55 8.46 8.13 1aocA1 SER 133 HA -0.15 0.19 0.73 -0.75 4.49 4.51 1aocA1 SER 133 HB2 -0.05 0.02 -0.00 -0.04 3.95 3.88 1aocA1 SER 133 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 1aocA1 CYS 134 H -0.10 0.27 0.06 -0.55 8.50 8.18 1aocA1 CYS 134 HA -0.07 0.23 0.91 -0.75 4.58 4.90 1aocA1 CYS 134 HB2 -0.06 -0.01 -0.18 -0.04 2.97 2.69 1aocA1 CYS 134 HB3 -0.05 0.09 -0.38 -0.04 2.97 2.58 1aocA1 GLY 135 H -0.06 -0.04 0.07 -0.55 8.43 7.85 1aocA1 GLY 135 HA2 -0.09 0.33 0.73 -0.51 4.01 4.47 1aocA1 GLY 135 HA3 0.02 -0.07 0.44 -0.51 4.01 3.89 1aocA1 TYR 136 H 0.24 0.19 0.15 -0.55 8.29 8.33 1aocA1 TYR 136 HA 0.01 0.19 0.61 -0.75 4.56 4.62 1aocA1 TYR 136 HB2 0.02 -0.03 0.07 -0.04 3.06 3.08 1aocA1 TYR 136 HB3 0.02 0.05 0.12 -0.04 2.98 3.12 1aocA1 TYR 136 HD2 0.01 -0.03 0.05 -0.04 7.15 7.14 1aocA1 TYR 136 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1aocA1 ASN 137 H 0.11 -0.35 -0.15 -0.55 8.53 7.60 1aocA1 ASN 137 HA 0.14 0.19 0.41 -0.75 4.76 4.75 1aocA1 ASN 137 HB2 0.17 0.03 0.11 -0.04 2.88 3.15 1aocA1 ASN 137 HB3 0.12 0.15 -0.16 -0.04 2.79 2.86 1aocA1 ASN 137 HD21 0.08 -0.00 -0.06 -0.04 7.03 7.01 1aocA1 ASN 137 HD22 0.08 0.05 -0.05 -0.04 7.74 7.78 1aocA1 GLY 138 H 0.02 -0.22 0.10 -0.55 8.43 7.78 1aocA1 GLY 138 HA2 -0.00 0.19 0.73 -0.51 4.01 4.42 1aocA1 GLY 138 HA3 -0.03 0.03 0.21 -0.51 4.01 3.71 1aocA1 ARG 139 H -0.16 0.99 0.39 -0.55 8.46 9.12 1aocA1 ARG 139 HA -0.26 0.20 0.95 -0.75 4.34 4.47 1aocA1 ARG 139 HB2 -0.93 0.01 -0.14 -0.04 1.90 0.79 1aocA1 ARG 139 HB3 -0.40 -0.10 0.12 -0.04 1.80 1.38 1aocA1 ARG 139 HG2 -0.17 0.16 -0.29 -0.04 1.67 1.34 1aocA1 ARG 139 HG3 -0.27 0.06 -0.05 -0.04 1.67 1.37 1aocA1 ARG 139 HD2 -0.11 0.13 -0.10 -0.04 3.22 3.11 1aocA1 ARG 139 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.05 1aocA1 CYS 140 H -0.11 0.67 0.18 -0.55 8.50 8.68 1aocA1 CYS 140 HA -0.09 0.04 0.56 -0.75 4.58 4.34 1aocA1 CYS 140 HB2 -0.03 -0.02 0.28 -0.04 2.97 3.15 1aocA1 CYS 140 HB3 -0.03 0.00 0.02 -0.04 2.97 2.93 1aocA1 THR 141 H -0.11 0.59 0.25 -0.55 8.28 8.47 1aocA1 THR 141 HA -0.05 0.15 1.06 -0.75 4.39 4.79 1aocA1 THR 141 HB -0.09 -0.02 -0.01 -0.04 4.32 4.15 1aocA1 THR 141 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1aocA1 GLN 142 H -0.03 0.12 0.16 -0.55 8.47 8.18 1aocA1 GLN 142 HA -0.01 0.14 0.58 -0.75 4.36 4.32 1aocA1 GLN 142 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 1aocA1 GLN 142 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.13 1aocA1 GLN 142 HG2 0.00 -0.08 -0.01 -0.04 2.40 2.28 1aocA1 GLN 142 HG3 0.01 0.09 -0.23 -0.04 2.39 2.21 1aocA1 GLN 142 HE21 0.06 0.31 0.28 -0.04 6.97 7.58 1aocA1 GLN 142 HE22 0.04 0.34 0.34 -0.04 7.69 8.37 1aocA1 GLN 143 H 0.02 0.65 0.47 -0.55 8.47 9.06 1aocA1 GLN 143 HA 0.01 0.17 0.95 -0.75 4.36 4.74 1aocA1 GLN 143 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1aocA1 GLN 143 HB3 0.17 -0.11 0.06 -0.04 2.02 2.11 1aocA1 GLN 143 HG2 0.16 -0.00 -0.08 -0.04 2.40 2.44 1aocA1 GLN 143 HG3 0.07 -0.03 0.20 -0.04 2.39 2.58 1aocA1 GLN 143 HE21 0.36 -0.03 -0.04 -0.04 6.97 7.22 1aocA1 GLN 143 HE22 0.24 0.02 -0.05 -0.04 7.69 7.86 1aocA1 ARG 144 H 0.01 0.22 0.24 -0.55 8.46 8.38 1aocA1 ARG 144 HA -0.02 0.13 1.14 -0.75 4.34 4.84 1aocA1 ARG 144 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1aocA1 ARG 144 HB3 -0.05 0.07 0.17 -0.04 1.80 1.95 1aocA1 ARG 144 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.42 1aocA1 ARG 144 HG3 -0.00 -0.08 -0.59 -0.04 1.67 0.95 1aocA1 ARG 144 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 1aocA1 ARG 144 HD3 -0.01 0.02 -0.24 -0.04 3.22 2.95 1aocA1 SER 145 H -0.17 0.51 0.39 -0.55 8.46 8.64 1aocA1 SER 145 HA -0.22 0.15 0.59 -0.75 4.49 4.25 1aocA1 SER 145 HB2 -0.40 0.03 -0.14 -0.04 3.95 3.39 1aocA1 SER 145 HB3 -1.19 0.02 -0.01 -0.04 3.93 2.72 1aocA1 VAL 146 H -0.39 0.29 0.20 -0.55 8.24 7.78 1aocA1 VAL 146 HA -0.12 0.32 1.08 -0.75 4.13 4.66 1aocA1 VAL 146 HB -0.10 -0.02 0.08 -0.04 2.12 2.05 1aocA1 VAL 146 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.73 1aocA1 VAL 146 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.59 1aocA1 VAL 147 H -0.02 0.63 0.33 -0.55 8.24 8.64 1aocA1 VAL 147 HA 0.11 0.20 0.85 -0.75 4.13 4.54 1aocA1 VAL 147 HB -0.11 0.07 0.02 -0.04 2.12 2.05 1aocA1 VAL 147 HG13 0.07 0.00 -0.09 -0.04 0.97 0.92 1aocA1 VAL 147 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.67 1aocA1 ARG 148 H 0.20 0.24 0.17 -0.55 8.46 8.52 1aocA1 ARG 148 HA 0.14 0.34 0.99 -0.75 4.34 5.05 1aocA1 ARG 148 HB2 0.13 0.03 0.12 -0.04 1.90 2.15 1aocA1 ARG 148 HB3 0.10 -0.05 -0.04 -0.04 1.80 1.76 1aocA1 ARG 148 HG2 0.05 -0.01 -0.27 -0.04 1.67 1.39 1aocA1 ARG 148 HG3 0.08 0.03 -0.12 -0.04 1.67 1.62 1aocA1 ARG 148 HD2 0.04 0.02 -0.10 -0.04 3.22 3.14 1aocA1 ARG 148 HD3 0.05 -0.01 -0.13 -0.04 3.22 3.09 1aocA1 LEU 149 H 0.28 0.48 0.29 -0.55 8.37 8.87 1aocA1 LEU 149 HA 0.14 0.31 0.88 -0.75 4.35 4.93 1aocA1 LEU 149 HB2 -0.00 -0.04 -0.10 -0.04 1.64 1.45 1aocA1 LEU 149 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.58 1aocA1 LEU 149 HG -0.01 -0.08 -0.54 -0.04 1.64 0.97 1aocA1 LEU 149 HD13 -0.40 0.00 -0.19 -0.04 0.93 0.31 1aocA1 LEU 149 HD23 -0.08 0.06 -0.06 -0.04 0.89 0.76 1aocA1 VAL 150 H 0.09 0.20 0.08 -0.55 8.24 8.06 1aocA1 VAL 150 HA 0.00 0.11 0.53 -0.75 4.13 4.02 1aocA1 VAL 150 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1aocA1 VAL 150 HG13 -0.47 -0.02 -0.17 -0.04 0.97 0.27 1aocA1 VAL 150 HG23 -0.32 0.03 -0.29 -0.04 0.95 0.33 1aocA1 THR 151 H 0.10 0.77 0.42 -0.55 8.28 9.02 1aocA1 THR 151 HA 0.12 0.12 1.03 -0.75 4.39 4.90 1aocA1 THR 151 HB 0.11 0.05 0.04 -0.04 4.32 4.48 1aocA1 THR 151 HG23 0.26 0.02 -0.24 -0.04 1.22 1.23 1aocA1 TYR 152 H 0.18 0.60 0.21 -0.55 8.29 8.73 1aocA1 TYR 152 HA -0.04 0.23 0.96 -0.75 4.56 4.95 1aocA1 TYR 152 HB2 0.09 -0.01 -0.21 -0.04 3.06 2.89 1aocA1 TYR 152 HB3 0.03 -0.03 -0.02 -0.04 2.98 2.91 1aocA1 TYR 152 HD2 -0.33 -0.02 -0.24 -0.04 7.15 6.52 1aocA1 TYR 152 HE2 -0.21 0.04 -0.26 -0.04 6.85 6.38 1aocA1 ASN 153 H -0.28 0.90 0.20 -0.55 8.53 8.80 1aocA1 ASN 153 HA -0.18 0.07 0.72 -0.75 4.76 4.61 1aocA1 ASN 153 HB2 -0.10 0.09 0.02 -0.04 2.88 2.84 1aocA1 ASN 153 HB3 -0.21 0.01 0.16 -0.04 2.79 2.71 1aocA1 ASN 153 HD21 -0.06 0.00 0.00 -0.04 7.03 6.93 1aocA1 ASN 153 HD22 -0.06 0.15 -0.03 -0.04 7.74 7.75 1aocA1 LEU 154 H -0.23 0.21 0.14 -0.55 8.37 7.93 1aocA1 LEU 154 HA -0.53 0.11 0.26 -0.75 4.35 3.44 1aocA1 LEU 154 HB2 -0.08 -0.01 0.17 -0.04 1.64 1.67 1aocA1 LEU 154 HB3 -0.07 0.05 -0.03 -0.04 1.64 1.55 1aocA1 LEU 154 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1aocA1 LEU 154 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 1aocA1 LEU 154 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1aocA1 GLU 155 H -0.13 0.04 -0.05 -0.55 8.60 7.92 1aocA1 GLU 155 HA -0.06 0.11 0.42 -0.75 4.29 4.01 1aocA1 GLU 155 HB2 -0.05 0.02 0.10 -0.04 2.09 2.13 1aocA1 GLU 155 HB3 -0.07 -0.10 0.13 -0.04 1.99 1.91 1aocA1 GLU 155 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.23 1aocA1 GLU 155 HG3 -0.04 0.08 -0.38 -0.04 2.34 1.95 1aocA1 LYS 156 H -0.11 0.03 -0.11 -0.55 8.42 7.68 1aocA1 LYS 156 HA -0.05 0.19 0.54 -0.75 4.32 4.24 1aocA1 LYS 156 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.83 1aocA1 LYS 156 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.68 1aocA1 LYS 156 HG2 -0.03 0.04 0.18 -0.04 1.46 1.60 1aocA1 LYS 156 HG3 -0.02 0.02 0.07 -0.04 1.46 1.50 1aocA1 LYS 156 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1aocA1 LYS 156 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1aocA1 LYS 156 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1aocA1 LYS 156 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1aocA1 ASP 157 H -0.19 0.18 -0.90 -0.55 8.40 6.94 1aocA1 ASP 157 HA -0.25 0.04 0.23 -0.75 4.63 3.90 1aocA1 ASP 157 HB2 -0.02 0.04 -0.31 -0.04 2.71 2.38 1aocA1 ASP 157 HB3 0.03 -0.05 0.19 -0.04 2.70 2.83 1aocA1 GLY 158 H -0.25 0.07 -0.35 -0.55 8.43 7.35 1aocA1 GLY 158 HA2 -0.16 0.18 0.95 -0.51 4.01 4.47 1aocA1 GLY 158 HA3 -0.05 0.06 0.21 -0.51 4.01 3.72 1aocA1 PHE 159 H 0.15 0.13 0.18 -0.55 8.34 8.24 1aocA1 PHE 159 HA 0.09 0.31 0.80 -0.75 4.62 5.06 1aocA1 PHE 159 HB2 -0.00 -0.07 0.04 -0.04 3.15 3.07 1aocA1 PHE 159 HB3 -0.21 -0.01 0.03 -0.04 3.06 2.84 1aocA1 PHE 159 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1aocA1 PHE 159 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.24 1aocA1 PHE 159 HZ -0.04 -0.06 -0.31 -0.04 7.32 6.87 1aocA1 LEU 160 H 0.15 0.44 0.30 -0.55 8.37 8.71 1aocA1 LEU 160 HA 0.09 0.07 0.71 -0.75 4.35 4.46 1aocA1 LEU 160 HB2 0.05 -0.01 -0.53 -0.04 1.64 1.11 1aocA1 LEU 160 HB3 0.05 -0.03 -0.23 -0.04 1.64 1.39 1aocA1 LEU 160 HG 0.03 0.08 0.01 -0.04 1.64 1.72 1aocA1 LEU 160 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1aocA1 LEU 160 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1aocA1 CYS 161 H 0.05 0.15 0.14 -0.55 8.50 8.28 1aocA1 CYS 161 HA 0.06 0.25 0.61 -0.75 4.58 4.75 1aocA1 CYS 161 HB2 0.04 -0.02 0.06 -0.04 2.97 3.01 1aocA1 CYS 161 HB3 0.06 0.05 -0.08 -0.04 2.97 2.95 1aocA1 GLU 162 H 0.11 0.50 0.33 -0.55 8.60 9.00 1aocA1 GLU 162 HA -0.08 0.12 0.77 -0.75 4.29 4.34 1aocA1 GLU 162 HB2 -0.00 0.04 -0.13 -0.04 2.09 1.95 1aocA1 GLU 162 HB3 -0.35 -0.05 -0.02 -0.04 1.99 1.53 1aocA1 GLU 162 HG2 0.01 0.10 -1.03 -0.04 2.34 1.38 1aocA1 GLU 162 HG3 0.04 -0.02 -0.27 -0.04 2.34 2.05 1aocA1 SER 163 H -0.28 0.09 0.18 -0.55 8.46 7.90 1aocA1 SER 163 HA -0.08 0.36 0.84 -0.75 4.49 4.85 1aocA1 SER 163 HB2 -0.16 -0.14 0.16 -0.04 3.95 3.77 1aocA1 SER 163 HB3 -0.10 0.08 -0.03 -0.04 3.93 3.84 1aocA1 PHE 164 H 0.08 0.75 0.42 -0.55 8.34 9.04 1aocA1 PHE 164 HA -0.04 0.13 0.94 -0.75 4.62 4.90 1aocA1 PHE 164 HB2 -0.09 -0.01 -0.05 -0.04 3.15 2.97 1aocA1 PHE 164 HB3 -0.08 0.10 -0.02 -0.04 3.06 3.02 1aocA1 PHE 164 HD2 -0.07 0.14 -0.27 -0.04 7.28 7.05 1aocA1 PHE 164 HE2 -0.10 0.03 -0.39 -0.04 7.38 6.88 1aocA1 PHE 164 HZ -0.09 -0.03 -0.35 -0.04 7.32 6.81 1aocA1 ARG 165 H 0.08 0.32 0.20 -0.55 8.46 8.52 1aocA1 ARG 165 HA -0.04 0.29 0.88 -0.75 4.34 4.72 1aocA1 ARG 165 HB2 0.02 0.29 0.10 -0.04 1.90 2.27 1aocA1 ARG 165 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1aocA1 ARG 165 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1aocA1 ARG 165 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 1aocA1 ARG 165 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 1aocA1 ARG 165 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.07 1aocA1 THR 166 H -0.10 0.51 0.29 -0.55 8.28 8.43 1aocA1 THR 166 HA -0.03 0.00 0.88 -0.75 4.39 4.49 1aocA1 THR 166 HB -0.06 0.00 -0.19 -0.04 4.32 4.03 1aocA1 THR 166 HG23 -0.16 0.01 -0.26 -0.04 1.22 0.77 1aocA1 CYS 167 H 0.01 0.17 0.16 -0.55 8.50 8.29 1aocA1 CYS 167 HA 0.03 0.16 0.88 -0.75 4.58 4.90 1aocA1 CYS 167 HB2 0.02 -0.04 0.16 -0.04 2.97 3.07 1aocA1 CYS 167 HB3 0.05 0.21 -0.05 -0.04 2.97 3.14 1aocA1 CYS 168 H 0.08 0.35 0.35 -0.55 8.50 8.74 1aocA1 CYS 168 HA 0.29 0.35 1.00 -0.75 4.58 5.48 1aocA1 CYS 168 HB2 0.19 -0.09 -0.23 -0.04 2.97 2.80 1aocA1 CYS 168 HB3 0.18 0.01 -0.23 -0.04 2.97 2.89 1aocA1 GLY 169 H 0.12 0.38 0.32 -0.55 8.43 8.71 1aocA1 GLY 169 HA2 0.13 0.08 0.35 -0.51 4.01 4.06 1aocA1 GLY 169 HA3 0.30 -0.04 0.39 -0.51 4.01 4.15 1aocA1 CYS 170 H 0.07 0.14 -0.03 -0.55 8.50 8.13 1aocA1 CYS 170 HA -0.07 0.41 0.90 -0.75 4.58 5.07 1aocA1 CYS 170 HB2 0.01 -0.03 -0.41 -0.04 2.97 2.50 1aocA1 CYS 170 HB3 -0.00 0.06 -0.04 -0.04 2.97 2.95 1aocA1 PRO 171 HA -0.49 0.04 0.63 -0.51 4.44 4.11 1aocA1 PRO 171 HB2 -0.53 0.04 -0.06 -0.04 2.28 1.68 1aocA1 PRO 171 HB3 -2.34 -0.03 0.07 -0.04 2.02 -0.32 1aocA1 PRO 171 HG2 -0.30 0.04 0.08 -0.04 2.03 1.81 1aocA1 PRO 171 HG3 -0.45 0.03 0.00 -0.04 2.03 1.57 1aocA1 PRO 171 HD2 -0.21 0.43 0.19 -0.04 3.68 4.04 1aocA1 PRO 171 HD3 -0.63 -0.01 -0.05 -0.04 3.65 2.91 1aocA1 CYS 172 H -0.14 0.62 0.31 -0.55 8.50 8.75 1aocA1 CYS 172 HA -0.10 0.15 0.58 -0.75 4.58 4.46 1aocA1 CYS 172 HB2 -0.06 0.00 -0.16 -0.04 2.97 2.72 1aocA1 CYS 172 HB3 -0.04 0.03 0.00 -0.04 2.97 2.92 1aocA1 ARG 173 H -0.10 0.67 0.26 -0.55 8.46 8.74 1aocA1 ARG 173 HA -0.02 0.12 0.80 -0.75 4.34 4.48 1aocA1 ARG 173 HB2 -0.04 0.14 0.01 -0.04 1.90 1.96 1aocA1 ARG 173 HB3 -0.00 -0.03 -0.04 -0.04 1.80 1.68 1aocA1 ARG 173 HG2 -0.14 0.06 -0.20 -0.04 1.67 1.36 1aocA1 ARG 173 HG3 -0.06 0.06 -0.06 -0.04 1.67 1.56 1aocA1 ARG 173 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1aocA1 ARG 173 HD3 -0.07 -0.03 -0.13 -0.04 3.22 2.95 1aocA1 SER 174 H 0.05 0.20 0.06 -0.55 8.46 8.22 1aocA1 SER 174 HA 0.12 0.03 0.57 -0.75 4.49 4.46 1aocA1 SER 174 HB2 0.15 0.07 0.15 -0.04 3.95 4.28 1aocA1 SER 174 HB3 0.10 -0.04 0.06 -0.04 3.93 4.02 1aocA1 PHE 175 H -0.09 0.45 0.09 -0.55 8.34 8.24 1aocA1 PHE 175 HA -0.00 0.06 0.11 -0.75 4.62 4.03 1aocA1 PHE 175 HB2 0.00 0.25 -0.06 -0.04 3.15 3.30 1aocA1 PHE 175 HB3 0.00 -0.00 0.06 -0.04 3.06 3.07 1aocA1 PHE 175 HD2 0.00 -0.03 -0.16 -0.04 7.28 7.05 1aocA1 PHE 175 HE2 0.01 0.05 -0.04 -0.04 7.38 7.36 1aocA1 PHE 175 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21