============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 -0.749 3.924 -2.819 -99.200 -91.000 TRP 5 1.040 4.859 -1.099 -5.609 -99.200 -91.000 TRP6 5 1.020 4.783 0.637 -3.957 -99.200 -91.000 HIS 18 0.900 2.316 -16.503 -12.507 -99.200 -91.000 TRP 21 1.040 9.304 -12.027 -7.366 -99.200 -91.000 TRP6 21 1.020 8.758 -10.062 -8.625 -99.200 -91.000 HIS 22 0.900 8.042 -19.551 -4.978 -99.200 -91.000 HIS 28 0.900 5.386 -17.873 4.667 -99.200 -91.000 TYR 29 0.840 6.118 -7.584 5.951 -99.200 -91.000 PHE 30 1.000 -1.136 -9.739 0.712 -99.200 -91.000 TYR 46 0.840 -12.254 -11.072 -4.862 -99.200 -91.000 PHE 49 1.000 -5.929 -11.584 -3.790 -99.200 -91.000 HIS 64 0.900 -17.961 3.914 -12.574 -99.200 -91.000 TYR 68 0.840 -15.572 -9.655 -10.165 -99.200 -91.000 HIS 77 0.900 -19.526 -1.536 -7.597 -99.200 -91.000 PHE 83 1.000 -10.051 7.241 1.003 -99.200 -91.000 TYR 85 0.840 -16.163 -1.656 5.897 -99.200 -91.000 HIS 89 0.900 -15.685 -1.260 10.444 -99.200 -91.000 PHE 103 1.000 -0.792 -0.543 -6.055 -99.200 -91.000 PHE 106 1.000 -8.648 4.128 -3.039 -99.200 -91.000 PHE 122 1.000 13.432 -12.752 -10.746 -99.200 -91.000 TRP 133 1.040 9.742 6.815 -6.155 -99.200 -91.000 TRP6 133 1.020 9.275 5.368 -4.302 -99.200 -91.000 PHE 136 1.000 5.452 9.893 -1.041 -99.200 -91.000 HIS 153 0.900 13.597 -9.894 -0.181 -99.200 -91.000 TYR 155 0.840 10.377 -6.885 2.638 -99.200 -91.000 TRP 158 1.040 11.062 5.297 0.451 -99.200 -91.000 TRP6 158 1.020 12.560 7.018 -0.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzfA19 THR 1 HA 0.15 -0.02 0.28 -0.75 4.39 4.05 1bzfA19 THR 1 HB 0.36 0.01 0.11 -0.04 4.32 4.76 1bzfA19 THR 1 HG23 0.06 -0.03 -0.03 -0.04 1.22 1.17 1bzfA19 ALA 2 H 0.12 0.28 0.21 -0.55 8.40 8.47 1bzfA19 ALA 2 HA 0.30 -0.00 0.96 -0.75 4.34 4.84 1bzfA19 ALA 2 HB3 0.15 0.05 0.07 -0.04 1.41 1.64 1bzfA19 PHE 3 H 0.54 0.29 0.12 -0.55 8.34 8.74 1bzfA19 PHE 3 HA 0.33 0.11 0.86 -0.75 4.62 5.17 1bzfA19 PHE 3 HB2 0.27 0.07 0.16 -0.04 3.15 3.61 1bzfA19 PHE 3 HB3 0.25 -0.04 0.02 -0.04 3.06 3.25 1bzfA19 PHE 3 HD2 -0.20 -0.07 -0.15 -0.04 7.28 6.81 1bzfA19 PHE 3 HE2 0.17 0.00 -0.16 -0.04 7.38 7.35 1bzfA19 PHE 3 HZ 0.19 0.02 -0.73 -0.04 7.32 6.77 1bzfA19 LEU 4 H 0.72 0.24 0.13 -0.55 8.37 8.91 1bzfA19 LEU 4 HA 0.32 0.30 0.66 -0.75 4.35 4.88 1bzfA19 LEU 4 HB2 0.29 0.11 -0.19 -0.04 1.64 1.80 1bzfA19 LEU 4 HB3 0.35 0.03 0.03 -0.04 1.64 2.01 1bzfA19 LEU 4 HG 0.29 -0.04 -0.22 -0.04 1.64 1.64 1bzfA19 LEU 4 HD13 0.24 0.01 0.01 -0.04 0.93 1.15 1bzfA19 LEU 4 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.06 1bzfA19 TRP 5 H -0.15 0.42 0.27 -0.55 7.97 7.96 1bzfA19 TRP 5 HA 0.23 0.20 0.86 -0.75 4.62 5.15 1bzfA19 TRP 5 HB2 0.11 0.01 -0.01 -0.04 3.23 3.30 1bzfA19 TRP 5 HB3 -0.06 0.04 -0.18 -0.04 3.23 2.99 1bzfA19 TRP 5 HD1 0.04 0.05 -0.27 -0.04 7.22 7.00 1bzfA19 TRP 5 HE1 0.05 0.01 -0.09 -0.04 10.20 10.13 1bzfA19 TRP 5 HE3 0.04 -0.18 -0.16 -0.04 7.59 7.26 1bzfA19 TRP 5 HZ2 0.21 0.00 -0.12 -0.04 7.44 7.50 1bzfA19 TRP 5 HZ3 0.12 -0.07 -0.29 -0.04 7.13 6.85 1bzfA19 TRP 5 HH2 -0.15 0.01 -0.22 -0.04 7.19 6.78 1bzfA19 ALA 6 H 0.29 0.20 0.16 -0.55 8.40 8.51 1bzfA19 ALA 6 HA -0.01 0.06 0.86 -0.75 4.34 4.50 1bzfA19 ALA 6 HB3 0.31 0.01 0.10 -0.04 1.41 1.79 1bzfA19 GLN 7 H -0.08 0.32 0.32 -0.55 8.47 8.48 1bzfA19 GLN 7 HA 0.40 0.19 1.00 -0.75 4.36 5.20 1bzfA19 GLN 7 HB2 0.24 0.06 0.10 -0.04 2.15 2.50 1bzfA19 GLN 7 HB3 0.46 -0.10 -0.12 -0.04 2.02 2.22 1bzfA19 GLN 7 HG2 -0.13 -0.01 -0.04 -0.04 2.40 2.18 1bzfA19 GLN 7 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.27 1bzfA19 GLN 7 HE21 0.06 -0.03 -0.15 -0.04 6.97 6.81 1bzfA19 GLN 7 HE22 0.24 -0.01 -0.08 -0.04 7.69 7.80 1bzfA19 ASP 8 H 0.13 0.22 0.20 -0.55 8.40 8.40 1bzfA19 ASP 8 HA -0.24 -0.01 0.96 -0.75 4.63 4.59 1bzfA19 ASP 8 HB2 -0.07 0.05 0.20 -0.04 2.71 2.85 1bzfA19 ASP 8 HB3 -0.42 0.09 0.07 -0.04 2.70 2.39 1bzfA19 ARG 9 H -0.10 0.44 0.24 -0.55 8.46 8.49 1bzfA19 ARG 9 HA -0.04 0.09 0.43 -0.75 4.34 4.06 1bzfA19 ARG 9 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 1bzfA19 ARG 9 HB3 -0.08 0.05 0.13 -0.04 1.80 1.87 1bzfA19 ARG 9 HG2 -0.09 0.14 0.08 -0.04 1.67 1.77 1bzfA19 ARG 9 HG3 -0.05 -0.05 -0.16 -0.04 1.67 1.36 1bzfA19 ARG 9 HD2 -0.06 -0.04 -0.00 -0.04 3.22 3.08 1bzfA19 ARG 9 HD3 -0.08 0.12 0.05 -0.04 3.22 3.26 1bzfA19 ASP 10 H 0.01 0.00 -0.51 -0.55 8.40 7.35 1bzfA19 ASP 10 HA 0.02 0.14 0.43 -0.75 4.63 4.46 1bzfA19 ASP 10 HB2 0.09 -0.02 0.07 -0.04 2.71 2.81 1bzfA19 ASP 10 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 1bzfA19 GLY 11 H 0.05 0.26 -0.88 -0.55 8.43 7.31 1bzfA19 GLY 11 HA2 0.10 0.04 0.29 -0.51 4.01 3.92 1bzfA19 GLY 11 HA3 0.07 0.05 0.41 -0.51 4.01 4.03 1bzfA19 LEU 12 H 0.15 0.06 -0.13 -0.55 8.37 7.91 1bzfA19 LEU 12 HA 0.15 0.31 1.01 -0.75 4.35 5.07 1bzfA19 LEU 12 HB2 0.21 0.09 -0.04 -0.04 1.64 1.86 1bzfA19 LEU 12 HB3 0.43 -0.08 -0.03 -0.04 1.64 1.92 1bzfA19 LEU 12 HG 0.15 -0.22 0.27 -0.04 1.64 1.80 1bzfA19 LEU 12 HD13 0.10 -0.06 0.05 -0.04 0.93 0.98 1bzfA19 LEU 12 HD23 0.23 -0.02 -0.29 -0.04 0.89 0.77 1bzfA19 ILE 13 H 0.16 0.15 0.24 -0.55 8.25 8.25 1bzfA19 ILE 13 HA 0.39 0.35 0.96 -0.75 4.18 5.13 1bzfA19 ILE 13 HB 0.25 0.01 -0.05 -0.04 1.89 2.06 1bzfA19 ILE 13 HG12 0.12 0.04 -0.43 -0.04 1.49 1.17 1bzfA19 ILE 13 HG13 0.08 -0.01 -0.14 -0.04 1.21 1.10 1bzfA19 ILE 13 HG23 0.28 -0.02 -0.51 -0.04 0.93 0.63 1bzfA19 ILE 13 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.77 1bzfA19 GLY 14 H 0.04 0.03 0.28 -0.55 8.43 8.23 1bzfA19 GLY 14 HA2 -0.34 0.13 0.51 -0.51 4.01 3.80 1bzfA19 GLY 14 HA3 -0.15 0.08 0.31 -0.51 4.01 3.75 1bzfA19 LYS 15 H -0.32 0.89 0.07 -0.55 8.42 8.51 1bzfA19 LYS 15 HA -0.14 -0.17 0.57 -0.75 4.32 3.82 1bzfA19 LYS 15 HB2 -0.11 0.06 -0.15 -0.04 1.87 1.63 1bzfA19 LYS 15 HB3 -0.23 0.10 -0.16 -0.04 1.79 1.46 1bzfA19 LYS 15 HG2 -0.12 0.03 -0.19 -0.04 1.46 1.14 1bzfA19 LYS 15 HG3 -0.05 -0.18 0.05 -0.04 1.46 1.24 1bzfA19 LYS 15 HD2 0.00 0.17 0.12 -0.04 1.69 1.94 1bzfA19 LYS 15 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 1bzfA19 LYS 15 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1bzfA19 LYS 15 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1bzfA19 ASP 16 H -0.16 0.08 0.10 -0.55 8.40 7.88 1bzfA19 ASP 16 HA -0.13 0.01 0.33 -0.75 4.63 4.08 1bzfA19 ASP 16 HB2 -0.34 0.16 -0.45 -0.04 2.71 2.03 1bzfA19 ASP 16 HB3 -0.10 0.02 0.26 -0.04 2.70 2.84 1bzfA19 GLY 17 H -0.22 -0.09 -0.41 -0.55 8.43 7.17 1bzfA19 GLY 17 HA2 -0.16 -0.10 0.32 -0.51 4.01 3.56 1bzfA19 GLY 17 HA3 -0.13 0.21 0.70 -0.51 4.01 4.28 1bzfA19 HIS 18 H -0.34 0.32 -0.31 -0.55 8.41 7.54 1bzfA19 HIS 18 HA -0.18 0.10 0.47 -0.75 4.63 4.27 1bzfA19 HIS 18 HB2 -0.16 -0.11 0.19 -0.04 3.26 3.15 1bzfA19 HIS 18 HB3 -0.12 0.04 0.11 -0.04 3.20 3.20 1bzfA19 HIS 18 HD2 -0.08 0.04 0.08 -0.04 6.97 6.96 1bzfA19 HIS 18 HE1 -0.10 -0.08 -0.10 -0.04 7.75 7.42 1bzfA19 LEU 19 H -0.10 0.11 0.15 -0.55 8.37 7.98 1bzfA19 LEU 19 HA -0.57 0.05 0.72 -0.75 4.35 3.80 1bzfA19 LEU 19 HB2 -0.50 0.02 0.09 -0.04 1.64 1.21 1bzfA19 LEU 19 HB3 -1.60 -0.12 0.00 -0.04 1.64 -0.12 1bzfA19 LEU 19 HG -0.33 -0.02 -0.04 -0.04 1.64 1.22 1bzfA19 LEU 19 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 1bzfA19 LEU 19 HD23 -0.81 -0.01 0.09 -0.04 0.89 0.12 1bzfA19 PRO 20 HA -0.10 0.13 0.42 -0.51 4.44 4.38 1bzfA19 PRO 20 HB2 0.13 -0.01 -0.17 -0.04 2.28 2.18 1bzfA19 PRO 20 HB3 -0.02 0.09 -0.05 -0.04 2.02 2.00 1bzfA19 PRO 20 HG2 0.15 0.01 -0.17 -0.04 2.03 1.98 1bzfA19 PRO 20 HG3 -0.11 0.03 -0.26 -0.04 2.03 1.65 1bzfA19 PRO 20 HD2 -2.41 0.04 0.05 -0.04 3.68 1.33 1bzfA19 PRO 20 HD3 -0.78 0.06 0.05 -0.04 3.65 2.94 1bzfA19 TRP 21 H -1.22 0.04 -0.15 -0.55 7.97 6.09 1bzfA19 TRP 21 HA -0.57 0.23 0.72 -0.75 4.62 4.25 1bzfA19 TRP 21 HB2 -0.74 -0.11 0.00 -0.04 3.23 2.35 1bzfA19 TRP 21 HB3 -2.31 0.06 -0.12 -0.04 3.23 0.82 1bzfA19 TRP 21 HD1 -0.21 -0.14 -0.40 -0.04 7.22 6.43 1bzfA19 TRP 21 HE1 -0.13 0.00 -0.13 -0.04 10.20 9.90 1bzfA19 TRP 21 HE3 -0.19 -0.00 -0.16 -0.04 7.59 7.20 1bzfA19 TRP 21 HZ2 -0.04 0.05 -0.20 -0.04 7.44 7.22 1bzfA19 TRP 21 HZ3 0.08 -0.05 -0.19 -0.04 7.13 6.93 1bzfA19 TRP 21 HH2 0.04 0.15 -0.23 -0.04 7.19 7.11 1bzfA19 HIS 22 H 0.17 0.16 -0.04 -0.55 8.41 8.16 1bzfA19 HIS 22 HA -0.02 0.17 0.73 -0.75 4.63 4.76 1bzfA19 HIS 22 HB2 -0.03 0.09 -0.19 -0.04 3.26 3.09 1bzfA19 HIS 22 HB3 0.03 -0.04 0.16 -0.04 3.20 3.31 1bzfA19 HIS 22 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.89 1bzfA19 HIS 22 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 1bzfA19 LEU 23 H 0.05 0.23 -0.12 -0.55 8.37 7.98 1bzfA19 LEU 23 HA -0.05 0.25 0.95 -0.75 4.35 4.75 1bzfA19 LEU 23 HB2 -0.04 0.06 -0.08 -0.04 1.64 1.54 1bzfA19 LEU 23 HB3 0.02 -0.01 0.15 -0.04 1.64 1.77 1bzfA19 LEU 23 HG -0.12 -0.34 -0.03 -0.04 1.64 1.10 1bzfA19 LEU 23 HD13 -0.09 0.05 0.05 -0.04 0.93 0.90 1bzfA19 LEU 23 HD23 -0.91 0.05 -0.09 -0.04 0.89 -0.10 1bzfA19 PRO 24 HA -0.26 0.10 0.30 -0.51 4.44 4.07 1bzfA19 PRO 24 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1bzfA19 PRO 24 HB3 -0.06 0.09 0.06 -0.04 2.02 2.07 1bzfA19 PRO 24 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1bzfA19 PRO 24 HG3 0.00 0.09 0.03 -0.04 2.03 2.12 1bzfA19 PRO 24 HD2 -0.06 0.16 0.22 -0.04 3.68 3.96 1bzfA19 PRO 24 HD3 -0.49 0.15 -0.29 -0.04 3.65 2.98 1bzfA19 ASP 25 H 0.03 0.12 -0.34 -0.55 8.40 7.66 1bzfA19 ASP 25 HA 0.20 0.11 0.39 -0.75 4.63 4.58 1bzfA19 ASP 25 HB2 0.14 -0.01 0.05 -0.04 2.71 2.85 1bzfA19 ASP 25 HB3 0.20 0.04 -0.06 -0.04 2.70 2.83 1bzfA19 ASP 26 H 0.03 0.24 -0.20 -0.55 8.40 7.92 1bzfA19 ASP 26 HA 0.28 0.07 0.41 -0.75 4.63 4.65 1bzfA19 ASP 26 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1bzfA19 ASP 26 HB3 0.08 0.10 0.07 -0.04 2.70 2.90 1bzfA19 LEU 27 H -0.02 0.28 -0.35 -0.55 8.37 7.74 1bzfA19 LEU 27 HA 0.04 0.08 0.46 -0.75 4.35 4.18 1bzfA19 LEU 27 HB2 -0.27 0.12 0.08 -0.04 1.64 1.53 1bzfA19 LEU 27 HB3 -0.12 0.01 0.05 -0.04 1.64 1.54 1bzfA19 LEU 27 HG -0.10 0.06 -0.13 -0.04 1.64 1.43 1bzfA19 LEU 27 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.58 1bzfA19 LEU 27 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.74 1bzfA19 HIS 28 H 0.06 0.30 -0.36 -0.55 8.41 7.87 1bzfA19 HIS 28 HA 0.09 0.11 0.60 -0.75 4.63 4.68 1bzfA19 HIS 28 HB2 0.10 0.08 0.15 -0.04 3.26 3.55 1bzfA19 HIS 28 HB3 0.08 -0.01 -0.00 -0.04 3.20 3.22 1bzfA19 HIS 28 HD2 0.05 -0.07 -0.13 -0.04 6.97 6.77 1bzfA19 HIS 28 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.71 1bzfA19 TYR 29 H 0.31 0.33 -0.17 -0.55 8.29 8.20 1bzfA19 TYR 29 HA 0.05 0.07 0.41 -0.75 4.56 4.34 1bzfA19 TYR 29 HB2 0.03 0.05 0.09 -0.04 3.06 3.19 1bzfA19 TYR 29 HB3 0.13 0.07 0.02 -0.04 2.98 3.15 1bzfA19 TYR 29 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 1bzfA19 TYR 29 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 1bzfA19 PHE 30 H 0.31 0.24 -0.48 -0.55 8.34 7.86 1bzfA19 PHE 30 HA -0.00 0.08 0.34 -0.75 4.62 4.28 1bzfA19 PHE 30 HB2 0.10 0.06 0.07 -0.04 3.15 3.35 1bzfA19 PHE 30 HB3 0.06 0.08 0.02 -0.04 3.06 3.18 1bzfA19 PHE 30 HD2 0.08 0.00 -0.11 -0.04 7.28 7.21 1bzfA19 PHE 30 HE2 0.06 0.01 -0.08 -0.04 7.38 7.34 1bzfA19 PHE 30 HZ 0.13 -0.03 -0.08 -0.04 7.32 7.30 1bzfA19 ARG 31 H 0.17 0.25 -0.28 -0.55 8.46 8.04 1bzfA19 ARG 31 HA -0.10 0.05 0.32 -0.75 4.34 3.86 1bzfA19 ARG 31 HB2 0.12 0.02 0.11 -0.04 1.90 2.10 1bzfA19 ARG 31 HB3 0.07 0.08 -0.01 -0.04 1.80 1.89 1bzfA19 ARG 31 HG2 -0.02 -0.00 0.14 -0.04 1.67 1.75 1bzfA19 ARG 31 HG3 0.02 0.01 0.05 -0.04 1.67 1.70 1bzfA19 ARG 31 HD2 0.05 -0.00 0.01 -0.04 3.22 3.23 1bzfA19 ARG 31 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 1bzfA19 ALA 32 H -0.14 0.16 -1.17 -0.55 8.40 6.70 1bzfA19 ALA 32 HA -0.11 0.11 0.71 -0.75 4.34 4.30 1bzfA19 ALA 32 HB3 -0.22 0.03 0.06 -0.04 1.41 1.24 1bzfA19 GLN 33 H -0.37 0.36 -0.05 -0.55 8.47 7.86 1bzfA19 GLN 33 HA -0.20 0.19 0.74 -0.75 4.36 4.34 1bzfA19 GLN 33 HB2 -0.34 0.03 0.10 -0.04 2.15 1.90 1bzfA19 GLN 33 HB3 -0.16 -0.02 0.16 -0.04 2.02 1.96 1bzfA19 GLN 33 HG2 -0.18 -0.06 -0.03 -0.04 2.40 2.10 1bzfA19 GLN 33 HG3 -0.18 0.05 -0.05 -0.04 2.39 2.18 1bzfA19 GLN 33 HE21 -0.20 0.07 -0.20 -0.04 6.97 6.60 1bzfA19 GLN 33 HE22 -0.42 -0.05 -0.12 -0.04 7.69 7.06 1bzfA19 THR 34 H -0.24 0.01 -0.61 -0.55 8.28 6.89 1bzfA19 THR 34 HA -0.25 0.13 0.70 -0.75 4.39 4.22 1bzfA19 THR 34 HB -0.32 -0.06 -0.09 -0.04 4.32 3.81 1bzfA19 THR 34 HG23 -1.28 -0.05 -0.27 -0.04 1.22 -0.42 1bzfA19 VAL 35 H -0.15 0.01 -0.08 -0.55 8.24 7.48 1bzfA19 VAL 35 HA -0.08 0.37 0.67 -0.75 4.13 4.34 1bzfA19 VAL 35 HB -0.05 -0.06 0.08 -0.04 2.12 2.05 1bzfA19 VAL 35 HG13 -0.06 0.04 0.12 -0.04 0.97 1.02 1bzfA19 VAL 35 HG23 -0.08 -0.03 0.09 -0.04 0.95 0.90 1bzfA19 GLY 36 H -0.05 0.25 0.25 -0.55 8.43 8.34 1bzfA19 GLY 36 HA2 -0.03 -0.07 0.29 -0.51 4.01 3.69 1bzfA19 GLY 36 HA3 -0.04 0.08 0.48 -0.51 4.01 4.02 1bzfA19 LYS 37 H -0.04 0.22 0.06 -0.55 8.42 8.10 1bzfA19 LYS 37 HA -0.01 -0.08 0.65 -0.75 4.32 4.13 1bzfA19 LYS 37 HB2 -0.08 0.06 -0.42 -0.04 1.87 1.39 1bzfA19 LYS 37 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.74 1bzfA19 LYS 37 HG2 -0.02 -0.07 0.12 -0.04 1.46 1.45 1bzfA19 LYS 37 HG3 -0.05 0.14 -0.69 -0.04 1.46 0.81 1bzfA19 LYS 37 HD2 -0.07 0.08 -0.31 -0.04 1.69 1.35 1bzfA19 LYS 37 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.43 1bzfA19 LYS 37 HE2 -0.05 0.07 -0.13 -0.04 2.99 2.84 1bzfA19 LYS 37 HE3 -0.04 -0.07 -0.08 -0.04 2.99 2.77 1bzfA19 ILE 38 H 0.00 0.55 0.28 -0.55 8.25 8.54 1bzfA19 ILE 38 HA -0.00 0.04 0.84 -0.75 4.18 4.30 1bzfA19 ILE 38 HB -0.01 0.00 0.21 -0.04 1.89 2.05 1bzfA19 ILE 38 HG12 0.19 -0.02 -0.10 -0.04 1.49 1.51 1bzfA19 ILE 38 HG13 0.08 -0.06 -0.07 -0.04 1.21 1.13 1bzfA19 ILE 38 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1bzfA19 ILE 38 HD13 0.17 0.02 -0.14 -0.04 0.88 0.89 1bzfA19 MET 39 H -0.04 0.45 0.38 -0.55 8.47 8.72 1bzfA19 MET 39 HA -0.03 0.17 0.79 -0.75 4.52 4.69 1bzfA19 MET 39 HB2 -0.06 0.07 0.10 -0.04 2.15 2.21 1bzfA19 MET 39 HB3 -0.02 -0.05 0.24 -0.04 2.03 2.17 1bzfA19 MET 39 HG2 0.14 -0.05 -0.22 -0.04 2.63 2.46 1bzfA19 MET 39 HG3 0.08 0.07 -0.01 -0.04 2.56 2.66 1bzfA19 MET 39 HE3 -0.09 -0.02 -0.07 -0.04 2.10 1.88 1bzfA19 VAL 40 H -0.07 0.54 0.38 -0.55 8.24 8.54 1bzfA19 VAL 40 HA -0.10 0.19 0.94 -0.75 4.13 4.41 1bzfA19 VAL 40 HB -0.26 -0.02 0.21 -0.04 2.12 2.00 1bzfA19 VAL 40 HG13 -0.24 -0.02 -0.06 -0.04 0.97 0.60 1bzfA19 VAL 40 HG23 -0.28 0.03 -0.04 -0.04 0.95 0.62 1bzfA19 VAL 41 H -0.02 0.63 0.42 -0.55 8.24 8.73 1bzfA19 VAL 41 HA -0.04 0.25 0.98 -0.75 4.13 4.57 1bzfA19 VAL 41 HB 0.18 -0.20 -0.09 -0.04 2.12 1.97 1bzfA19 VAL 41 HG13 0.33 0.01 -0.38 -0.04 0.97 0.89 1bzfA19 VAL 41 HG23 0.33 0.03 -0.13 -0.04 0.95 1.14 1bzfA19 GLY 42 H -0.07 0.04 -0.10 -0.55 8.43 7.76 1bzfA19 GLY 42 HA2 -0.09 0.30 0.78 -0.51 4.01 4.49 1bzfA19 GLY 42 HA3 -0.10 -0.23 0.52 -0.51 4.01 3.69 1bzfA19 ARG 43 H -0.13 0.15 0.21 -0.55 8.46 8.13 1bzfA19 ARG 43 HA -0.24 0.23 0.54 -0.75 4.34 4.12 1bzfA19 ARG 43 HB2 -0.22 -0.07 0.15 -0.04 1.90 1.72 1bzfA19 ARG 43 HB3 -0.50 0.09 0.00 -0.04 1.80 1.36 1bzfA19 ARG 43 HG2 -0.52 0.08 -0.08 -0.04 1.67 1.12 1bzfA19 ARG 43 HG3 -0.23 0.01 -0.00 -0.04 1.67 1.42 1bzfA19 ARG 43 HD2 -0.58 0.04 -0.01 -0.04 3.22 2.62 1bzfA19 ARG 43 HD3 -0.23 0.04 -0.02 -0.04 3.22 2.97 1bzfA19 ARG 44 H -0.11 0.00 0.06 -0.55 8.46 7.86 1bzfA19 ARG 44 HA -0.09 0.21 0.45 -0.75 4.34 4.15 1bzfA19 ARG 44 HB2 -0.08 0.00 0.13 -0.04 1.90 1.91 1bzfA19 ARG 44 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.63 1bzfA19 ARG 44 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.53 1bzfA19 ARG 44 HG3 -0.09 0.08 0.03 -0.04 1.67 1.64 1bzfA19 ARG 44 HD2 -0.06 0.07 0.00 -0.04 3.22 3.19 1bzfA19 ARG 44 HD3 -0.06 0.02 0.03 -0.04 3.22 3.16 1bzfA19 THR 45 H -0.10 -0.11 -0.39 -0.55 8.28 7.13 1bzfA19 THR 45 HA -0.31 0.21 0.46 -0.75 4.39 4.00 1bzfA19 THR 45 HB -0.07 -0.02 -0.12 -0.04 4.32 4.08 1bzfA19 THR 45 HG23 -0.32 0.07 -0.12 -0.04 1.22 0.81 1bzfA19 TYR 46 H 0.06 0.09 -0.52 -0.55 8.29 7.37 1bzfA19 TYR 46 HA 0.44 0.08 0.32 -0.75 4.56 4.64 1bzfA19 TYR 46 HB2 0.07 0.18 0.07 -0.04 3.06 3.34 1bzfA19 TYR 46 HB3 0.05 0.04 0.03 -0.04 2.98 3.06 1bzfA19 TYR 46 HD2 0.28 -0.00 -0.13 -0.04 7.15 7.26 1bzfA19 TYR 46 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 1bzfA19 GLU 47 H 0.01 0.17 -0.41 -0.55 8.60 7.82 1bzfA19 GLU 47 HA -0.01 0.15 0.54 -0.75 4.29 4.22 1bzfA19 GLU 47 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1bzfA19 GLU 47 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1bzfA19 GLU 47 HG2 0.15 0.03 -0.03 -0.04 2.34 2.45 1bzfA19 GLU 47 HG3 0.22 -0.06 -0.10 -0.04 2.34 2.36 1bzfA19 SER 48 H -0.22 0.06 -0.38 -0.55 8.46 7.38 1bzfA19 SER 48 HA -0.13 -0.00 0.34 -0.75 4.49 3.94 1bzfA19 SER 48 HB2 -0.24 0.01 -0.05 -0.04 3.95 3.64 1bzfA19 SER 48 HB3 -0.23 -0.01 0.14 -0.04 3.93 3.79 1bzfA19 PHE 49 H -0.37 0.07 -0.76 -0.55 8.34 6.73 1bzfA19 PHE 49 HA -0.08 -0.01 0.28 -0.75 4.62 4.06 1bzfA19 PHE 49 HB2 -0.19 0.12 -0.17 -0.04 3.15 2.87 1bzfA19 PHE 49 HB3 -0.09 -0.04 -0.12 -0.04 3.06 2.76 1bzfA19 PHE 49 HD2 -0.17 0.08 0.02 -0.04 7.28 7.17 1bzfA19 PHE 49 HE2 -0.00 -0.09 -0.17 -0.04 7.38 7.08 1bzfA19 PHE 49 HZ 0.08 -0.07 -0.15 -0.04 7.32 7.14 1bzfA19 PRO 50 HA 0.02 0.13 0.49 -0.51 4.44 4.57 1bzfA19 PRO 50 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 1bzfA19 PRO 50 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1bzfA19 PRO 50 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1bzfA19 PRO 50 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1bzfA19 PRO 50 HD2 0.12 0.10 0.10 -0.04 3.68 3.97 1bzfA19 PRO 50 HD3 0.21 0.11 0.16 -0.04 3.65 4.09 1bzfA19 LYS 51 H 0.02 0.14 0.01 -0.55 8.42 8.03 1bzfA19 LYS 51 HA -0.01 0.19 0.89 -0.75 4.32 4.63 1bzfA19 LYS 51 HB2 -0.01 0.06 -0.04 -0.04 1.87 1.84 1bzfA19 LYS 51 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.66 1bzfA19 LYS 51 HG2 -0.00 -0.09 0.14 -0.04 1.46 1.47 1bzfA19 LYS 51 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 1bzfA19 LYS 51 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1bzfA19 LYS 51 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1bzfA19 LYS 51 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1bzfA19 LYS 51 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1bzfA19 ARG 52 H -0.04 0.18 0.01 -0.55 8.46 8.06 1bzfA19 ARG 52 HA -0.13 0.08 0.63 -0.75 4.34 4.17 1bzfA19 ARG 52 HB2 -0.35 -0.05 0.02 -0.04 1.90 1.48 1bzfA19 ARG 52 HB3 -0.32 0.07 -0.09 -0.04 1.80 1.42 1bzfA19 ARG 52 HG2 -0.08 0.02 -0.00 -0.04 1.67 1.56 1bzfA19 ARG 52 HG3 -0.05 0.01 -0.13 -0.04 1.67 1.46 1bzfA19 ARG 52 HD2 -0.05 -0.08 -0.10 -0.04 3.22 2.95 1bzfA19 ARG 52 HD3 -0.45 0.20 -0.08 -0.04 3.22 2.85 1bzfA19 PRO 53 HA -0.03 -0.04 0.33 -0.51 4.44 4.20 1bzfA19 PRO 53 HB2 0.05 0.08 -0.08 -0.04 2.28 2.29 1bzfA19 PRO 53 HB3 0.21 -0.04 -0.00 -0.04 2.02 2.15 1bzfA19 PRO 53 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 1bzfA19 PRO 53 HG3 0.08 0.29 0.14 -0.04 2.03 2.50 1bzfA19 PRO 53 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 1bzfA19 PRO 53 HD3 0.03 0.10 0.36 -0.04 3.65 4.10 1bzfA19 LEU 54 H -0.12 0.03 0.09 -0.55 8.37 7.83 1bzfA19 LEU 54 HA -0.10 0.15 0.49 -0.75 4.35 4.14 1bzfA19 LEU 54 HB2 -0.17 -0.07 0.10 -0.04 1.64 1.46 1bzfA19 LEU 54 HB3 -0.14 0.08 -0.00 -0.04 1.64 1.54 1bzfA19 LEU 54 HG -0.47 -0.11 0.07 -0.04 1.64 1.09 1bzfA19 LEU 54 HD13 -0.99 -0.01 -0.04 -0.04 0.93 -0.15 1bzfA19 LEU 54 HD23 -0.20 0.07 -0.01 -0.04 0.89 0.72 1bzfA19 PRO 55 HA -0.02 0.10 0.46 -0.51 4.44 4.47 1bzfA19 PRO 55 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.26 1bzfA19 PRO 55 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1bzfA19 PRO 55 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.99 1bzfA19 PRO 55 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1bzfA19 PRO 55 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 1bzfA19 PRO 55 HD3 -0.04 0.39 0.36 -0.04 3.65 4.31 1bzfA19 GLU 56 H -0.02 0.11 0.17 -0.55 8.60 8.32 1bzfA19 GLU 56 HA -0.03 -0.02 0.37 -0.75 4.29 3.85 1bzfA19 GLU 56 HB2 -0.04 0.27 0.06 -0.04 2.09 2.34 1bzfA19 GLU 56 HB3 -0.03 -0.05 0.21 -0.04 1.99 2.08 1bzfA19 GLU 56 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 1bzfA19 GLU 56 HG3 -0.02 -0.00 -0.34 -0.04 2.34 1.94 1bzfA19 ARG 57 H -0.03 0.13 -0.20 -0.55 8.46 7.81 1bzfA19 ARG 57 HA -0.04 -0.07 0.46 -0.75 4.34 3.94 1bzfA19 ARG 57 HB2 -0.07 -0.01 0.22 -0.04 1.90 2.01 1bzfA19 ARG 57 HB3 -0.08 0.21 -0.04 -0.04 1.80 1.85 1bzfA19 ARG 57 HG2 -0.06 0.05 -0.66 -0.04 1.67 0.97 1bzfA19 ARG 57 HG3 -0.06 -0.07 -0.35 -0.04 1.67 1.14 1bzfA19 ARG 57 HD2 -0.10 -0.13 -0.19 -0.04 3.22 2.76 1bzfA19 ARG 57 HD3 -0.12 -0.02 -0.20 -0.04 3.22 2.84 1bzfA19 THR 58 H -0.03 0.45 0.31 -0.55 8.28 8.46 1bzfA19 THR 58 HA -0.02 0.15 0.98 -0.75 4.39 4.74 1bzfA19 THR 58 HB -0.00 -0.09 0.20 -0.04 4.32 4.38 1bzfA19 THR 58 HG23 -0.09 0.00 -0.09 -0.04 1.22 1.00 1bzfA19 ASN 59 H -0.03 0.18 0.15 -0.55 8.53 8.28 1bzfA19 ASN 59 HA -0.01 0.26 0.87 -0.75 4.76 5.13 1bzfA19 ASN 59 HB2 0.05 0.00 0.24 -0.04 2.88 3.13 1bzfA19 ASN 59 HB3 0.16 -0.04 0.01 -0.04 2.79 2.89 1bzfA19 ASN 59 HD21 -0.02 -0.25 -0.35 -0.04 7.03 6.36 1bzfA19 ASN 59 HD22 -0.06 0.21 -0.03 -0.04 7.74 7.82 1bzfA19 VAL 60 H -0.06 0.71 0.30 -0.55 8.24 8.64 1bzfA19 VAL 60 HA -0.15 0.33 0.99 -0.75 4.13 4.54 1bzfA19 VAL 60 HB -0.14 -0.03 0.11 -0.04 2.12 2.02 1bzfA19 VAL 60 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.67 1bzfA19 VAL 60 HG23 -0.20 0.02 -0.20 -0.04 0.95 0.53 1bzfA19 VAL 61 H -0.17 0.37 0.17 -0.55 8.24 8.05 1bzfA19 VAL 61 HA -0.12 0.39 0.93 -0.75 4.13 4.58 1bzfA19 VAL 61 HB -0.20 -0.04 0.09 -0.04 2.12 1.92 1bzfA19 VAL 61 HG13 -0.18 -0.01 -0.28 -0.04 0.97 0.46 1bzfA19 VAL 61 HG23 -0.52 0.02 -0.21 -0.04 0.95 0.21 1bzfA19 LEU 62 H -0.10 0.40 0.22 -0.55 8.37 8.34 1bzfA19 LEU 62 HA -0.16 0.24 0.75 -0.75 4.35 4.43 1bzfA19 LEU 62 HB2 0.01 0.06 -0.04 -0.04 1.64 1.62 1bzfA19 LEU 62 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.61 1bzfA19 LEU 62 HG -0.05 -0.00 -0.33 -0.04 1.64 1.21 1bzfA19 LEU 62 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.58 1bzfA19 LEU 62 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 1bzfA19 THR 63 H -0.32 0.63 0.26 -0.55 8.28 8.30 1bzfA19 THR 63 HA -0.06 0.05 0.78 -0.75 4.39 4.41 1bzfA19 THR 63 HB -0.14 -0.03 -0.16 -0.04 4.32 3.95 1bzfA19 THR 63 HG23 -0.18 0.07 -0.00 -0.04 1.22 1.06 1bzfA19 HIS 64 H 0.10 0.13 0.09 -0.55 8.41 8.18 1bzfA19 HIS 64 HA 0.11 0.25 0.74 -0.75 4.63 4.98 1bzfA19 HIS 64 HB2 -0.00 -0.04 0.06 -0.04 3.26 3.24 1bzfA19 HIS 64 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 1bzfA19 HIS 64 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 1bzfA19 HIS 64 HE1 0.01 0.00 0.05 -0.04 7.75 7.76 1bzfA19 GLN 65 H 0.16 0.16 -0.53 -0.55 8.47 7.71 1bzfA19 GLN 65 HA 0.11 0.22 0.93 -0.75 4.36 4.87 1bzfA19 GLN 65 HB2 0.08 -0.01 -0.07 -0.04 2.15 2.11 1bzfA19 GLN 65 HB3 0.11 -0.08 0.06 -0.04 2.02 2.06 1bzfA19 GLN 65 HG2 0.07 -0.12 -0.01 -0.04 2.40 2.30 1bzfA19 GLN 65 HG3 0.07 0.10 0.10 -0.04 2.39 2.61 1bzfA19 GLN 65 HE21 0.08 -0.10 -0.02 -0.04 6.97 6.89 1bzfA19 GLN 65 HE22 0.04 0.05 -0.02 -0.04 7.69 7.72 1bzfA19 GLU 66 H 0.04 0.20 0.08 -0.55 8.60 8.36 1bzfA19 GLU 66 HA -0.05 0.24 0.64 -0.75 4.29 4.38 1bzfA19 GLU 66 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1bzfA19 GLU 66 HB3 -0.06 0.05 0.19 -0.04 1.99 2.13 1bzfA19 GLU 66 HG2 -0.22 0.05 -0.01 -0.04 2.34 2.13 1bzfA19 GLU 66 HG3 -0.15 -0.05 -0.17 -0.04 2.34 1.93 1bzfA19 ASP 67 H 0.09 -0.06 -0.64 -0.55 8.40 7.24 1bzfA19 ASP 67 HA 0.03 0.24 0.82 -0.75 4.63 4.97 1bzfA19 ASP 67 HB2 0.08 -0.10 0.02 -0.04 2.71 2.67 1bzfA19 ASP 67 HB3 0.06 0.04 -0.04 -0.04 2.70 2.71 1bzfA19 TYR 68 H 0.20 -0.07 -0.02 -0.55 8.29 7.84 1bzfA19 TYR 68 HA 0.02 0.08 0.45 -0.75 4.56 4.36 1bzfA19 TYR 68 HB2 0.02 -0.08 0.07 -0.04 3.06 3.03 1bzfA19 TYR 68 HB3 0.01 0.04 0.01 -0.04 2.98 3.00 1bzfA19 TYR 68 HD2 -0.03 -0.00 -0.13 -0.04 7.15 6.95 1bzfA19 TYR 68 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 1bzfA19 GLN 69 H -0.60 0.16 0.04 -0.55 8.47 7.53 1bzfA19 GLN 69 HA -0.07 0.14 0.73 -0.75 4.36 4.40 1bzfA19 GLN 69 HB2 -0.12 -0.01 0.06 -0.04 2.15 2.04 1bzfA19 GLN 69 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.84 1bzfA19 GLN 69 HG2 -0.02 0.11 -0.87 -0.04 2.40 1.58 1bzfA19 GLN 69 HG3 -0.04 -0.01 -0.16 -0.04 2.39 2.14 1bzfA19 GLN 69 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1bzfA19 GLN 69 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 1bzfA19 ALA 70 H -0.11 0.16 -0.01 -0.55 8.40 7.89 1bzfA19 ALA 70 HA -0.09 0.08 0.58 -0.75 4.34 4.16 1bzfA19 ALA 70 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.15 1bzfA19 GLN 71 H -0.00 0.17 0.15 -0.55 8.47 8.24 1bzfA19 GLN 71 HA -0.01 0.03 0.53 -0.75 4.36 4.14 1bzfA19 GLN 71 HB2 0.01 0.02 0.14 -0.04 2.15 2.29 1bzfA19 GLN 71 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 1bzfA19 GLN 71 HG2 -0.04 0.06 -0.01 -0.04 2.40 2.37 1bzfA19 GLN 71 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 1bzfA19 GLN 71 HE21 -0.04 0.02 -0.17 -0.04 6.97 6.74 1bzfA19 GLN 71 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1bzfA19 GLY 72 H -0.00 0.11 0.20 -0.55 8.43 8.19 1bzfA19 GLY 72 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1bzfA19 GLY 72 HA3 0.02 0.11 0.50 -0.51 4.01 4.13 1bzfA19 ALA 73 H -0.01 0.19 -0.03 -0.55 8.40 8.00 1bzfA19 ALA 73 HA -0.02 0.08 0.64 -0.75 4.34 4.28 1bzfA19 ALA 73 HB3 -0.03 0.04 -0.20 -0.04 1.41 1.18 1bzfA19 VAL 74 H -0.10 0.30 0.17 -0.55 8.24 8.05 1bzfA19 VAL 74 HA -0.09 0.05 0.54 -0.75 4.13 3.88 1bzfA19 VAL 74 HB -0.26 0.00 0.17 -0.04 2.12 1.99 1bzfA19 VAL 74 HG13 -0.26 -0.00 -0.13 -0.04 0.97 0.53 1bzfA19 VAL 74 HG23 -0.25 0.01 -0.01 -0.04 0.95 0.66 1bzfA19 VAL 75 H -0.05 0.28 0.27 -0.55 8.24 8.20 1bzfA19 VAL 75 HA -0.14 0.01 0.67 -0.75 4.13 3.91 1bzfA19 VAL 75 HB 0.07 -0.01 0.25 -0.04 2.12 2.39 1bzfA19 VAL 75 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.91 1bzfA19 VAL 75 HG23 -0.06 0.03 0.10 -0.04 0.95 0.98 1bzfA19 VAL 76 H -0.18 0.31 0.33 -0.55 8.24 8.16 1bzfA19 VAL 76 HA 0.01 0.12 0.70 -0.75 4.13 4.20 1bzfA19 VAL 76 HB -0.04 -0.17 0.04 -0.04 2.12 1.91 1bzfA19 VAL 76 HG13 -0.10 0.04 -0.17 -0.04 0.97 0.71 1bzfA19 VAL 76 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.65 1bzfA19 HIS 77 H 0.07 0.09 0.14 -0.55 8.41 8.17 1bzfA19 HIS 77 HA -0.07 0.21 0.81 -0.75 4.63 4.83 1bzfA19 HIS 77 HB2 -0.09 -0.04 0.06 -0.04 3.26 3.15 1bzfA19 HIS 77 HB3 -0.19 -0.03 0.22 -0.04 3.20 3.16 1bzfA19 HIS 77 HD2 -0.05 0.06 -0.28 -0.04 6.97 6.65 1bzfA19 HIS 77 HE1 0.00 0.13 0.06 -0.04 7.75 7.90 1bzfA19 ASP 78 H -0.00 0.19 0.05 -0.55 8.40 8.09 1bzfA19 ASP 78 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1bzfA19 ASP 78 HB2 0.02 0.21 -0.25 -0.04 2.71 2.66 1bzfA19 ASP 78 HB3 0.04 -0.18 0.01 -0.04 2.70 2.53 1bzfA19 VAL 79 H 0.01 0.25 0.15 -0.55 8.24 8.11 1bzfA19 VAL 79 HA 0.01 0.13 0.46 -0.75 4.13 3.98 1bzfA19 VAL 79 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 1bzfA19 VAL 79 HG13 0.02 0.04 -0.00 -0.04 0.97 0.99 1bzfA19 VAL 79 HG23 -0.19 0.03 0.05 -0.04 0.95 0.80 1bzfA19 ALA 80 H 0.10 0.08 -0.09 -0.55 8.40 7.95 1bzfA19 ALA 80 HA 0.28 0.16 0.44 -0.75 4.34 4.46 1bzfA19 ALA 80 HB3 0.09 0.04 0.04 -0.04 1.41 1.54 1bzfA19 ALA 81 H 0.08 0.03 -0.44 -0.55 8.40 7.51 1bzfA19 ALA 81 HA 0.07 0.11 0.40 -0.75 4.34 4.17 1bzfA19 ALA 81 HB3 0.04 0.04 0.06 -0.04 1.41 1.52 1bzfA19 VAL 82 H 0.04 0.27 -0.29 -0.55 8.24 7.72 1bzfA19 VAL 82 HA -0.05 0.07 0.42 -0.75 4.13 3.81 1bzfA19 VAL 82 HB -0.16 0.13 0.11 -0.04 2.12 2.16 1bzfA19 VAL 82 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.46 1bzfA19 VAL 82 HG23 0.06 0.04 0.00 -0.04 0.95 1.01 1bzfA19 PHE 83 H 0.07 0.33 -0.19 -0.55 8.34 7.99 1bzfA19 PHE 83 HA 0.06 0.11 0.49 -0.75 4.62 4.53 1bzfA19 PHE 83 HB2 0.09 0.00 0.13 -0.04 3.15 3.34 1bzfA19 PHE 83 HB3 0.07 0.02 0.01 -0.04 3.06 3.12 1bzfA19 PHE 83 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1bzfA19 PHE 83 HE2 0.18 0.02 0.01 -0.04 7.38 7.55 1bzfA19 PHE 83 HZ 0.44 0.03 0.02 -0.04 7.32 7.76 1bzfA19 ALA 84 H 0.17 0.40 -0.28 -0.55 8.40 8.14 1bzfA19 ALA 84 HA 0.08 0.04 0.41 -0.75 4.34 4.12 1bzfA19 ALA 84 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1bzfA19 TYR 85 H 0.15 0.37 -0.33 -0.55 8.29 7.93 1bzfA19 TYR 85 HA -0.13 0.03 0.43 -0.75 4.56 4.14 1bzfA19 TYR 85 HB2 -0.04 0.04 0.10 -0.04 3.06 3.12 1bzfA19 TYR 85 HB3 -0.05 0.09 0.05 -0.04 2.98 3.04 1bzfA19 TYR 85 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 1bzfA19 TYR 85 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.86 1bzfA19 ALA 86 H 0.12 0.30 -0.24 -0.55 8.40 8.03 1bzfA19 ALA 86 HA 0.06 0.09 0.36 -0.75 4.34 4.09 1bzfA19 ALA 86 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 1bzfA19 LYS 87 H 0.03 0.28 -0.51 -0.55 8.42 7.66 1bzfA19 LYS 87 HA 0.02 0.04 0.33 -0.75 4.32 3.96 1bzfA19 LYS 87 HB2 0.05 0.11 0.12 -0.04 1.87 2.12 1bzfA19 LYS 87 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1bzfA19 LYS 87 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1bzfA19 LYS 87 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1bzfA19 LYS 87 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1bzfA19 LYS 87 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1bzfA19 LYS 87 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1bzfA19 LYS 87 HE3 0.05 0.05 -0.06 -0.04 2.99 2.99 1bzfA19 GLN 88 H -0.20 0.34 -0.22 -0.55 8.47 7.85 1bzfA19 GLN 88 HA -0.11 -0.00 0.41 -0.75 4.36 3.91 1bzfA19 GLN 88 HB2 -0.76 0.11 0.08 -0.04 2.15 1.54 1bzfA19 GLN 88 HB3 -0.33 -0.07 0.06 -0.04 2.02 1.63 1bzfA19 GLN 88 HG2 -0.15 0.09 0.08 -0.04 2.40 2.38 1bzfA19 GLN 88 HG3 -0.21 -0.06 0.03 -0.04 2.39 2.11 1bzfA19 GLN 88 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.83 1bzfA19 GLN 88 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.56 1bzfA19 HIS 89 H -0.23 0.26 -0.63 -0.55 8.41 7.26 1bzfA19 HIS 89 HA -0.07 0.12 0.90 -0.75 4.63 4.83 1bzfA19 HIS 89 HB2 -0.11 0.04 0.13 -0.04 3.26 3.29 1bzfA19 HIS 89 HB3 -0.06 -0.11 0.03 -0.04 3.20 3.01 1bzfA19 HIS 89 HD2 -0.12 0.28 -0.32 -0.04 6.97 6.76 1bzfA19 HIS 89 HE1 -0.31 -0.06 -0.06 -0.04 7.75 7.28 1bzfA19 PRO 90 HA 0.04 0.20 0.51 -0.51 4.44 4.69 1bzfA19 PRO 90 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 1bzfA19 PRO 90 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1bzfA19 PRO 90 HG2 0.02 -0.05 0.05 -0.04 2.03 2.01 1bzfA19 PRO 90 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 1bzfA19 PRO 90 HD2 0.05 -0.07 0.20 -0.04 3.68 3.82 1bzfA19 PRO 90 HD3 0.04 0.42 -0.26 -0.04 3.65 3.81 1bzfA19 ASP 91 H 0.03 0.07 -0.09 -0.55 8.40 7.87 1bzfA19 ASP 91 HA 0.01 0.06 0.44 -0.75 4.63 4.38 1bzfA19 ASP 91 HB2 -0.01 0.01 0.04 -0.04 2.71 2.70 1bzfA19 ASP 91 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.71 1bzfA19 GLN 92 H 0.04 0.00 -0.53 -0.55 8.47 7.44 1bzfA19 GLN 92 HA 0.01 0.29 0.63 -0.75 4.36 4.54 1bzfA19 GLN 92 HB2 0.08 0.12 -0.05 -0.04 2.15 2.26 1bzfA19 GLN 92 HB3 0.05 -0.18 0.04 -0.04 2.02 1.89 1bzfA19 GLN 92 HG2 -0.00 0.17 -0.30 -0.04 2.40 2.23 1bzfA19 GLN 92 HG3 -0.01 -0.09 -0.17 -0.04 2.39 2.08 1bzfA19 GLN 92 HE21 -0.11 -0.01 -0.11 -0.04 6.97 6.71 1bzfA19 GLN 92 HE22 0.08 -0.04 -0.14 -0.04 7.69 7.55 1bzfA19 GLU 93 H 0.02 0.06 0.26 -0.55 8.60 8.39 1bzfA19 GLU 93 HA 0.04 0.21 0.83 -0.75 4.29 4.62 1bzfA19 GLU 93 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 1bzfA19 GLU 93 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 1bzfA19 GLU 93 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 1bzfA19 GLU 93 HG3 0.03 0.12 -0.53 -0.04 2.34 1.92 1bzfA19 LEU 94 H 0.04 0.20 0.17 -0.55 8.37 8.23 1bzfA19 LEU 94 HA -0.05 0.16 0.88 -0.75 4.35 4.58 1bzfA19 LEU 94 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 1bzfA19 LEU 94 HB3 0.00 -0.01 0.18 -0.04 1.64 1.77 1bzfA19 LEU 94 HG -0.27 0.03 -0.08 -0.04 1.64 1.28 1bzfA19 LEU 94 HD13 -0.20 0.01 0.00 -0.04 0.93 0.70 1bzfA19 LEU 94 HD23 -0.48 -0.02 -0.05 -0.04 0.89 0.30 1bzfA19 VAL 95 H -0.08 0.44 0.35 -0.55 8.24 8.40 1bzfA19 VAL 95 HA 0.01 0.32 1.05 -0.75 4.13 4.75 1bzfA19 VAL 95 HB -0.01 -0.01 0.10 -0.04 2.12 2.15 1bzfA19 VAL 95 HG13 0.11 0.01 -0.18 -0.04 0.97 0.86 1bzfA19 VAL 95 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1bzfA19 ILE 96 H -0.09 0.65 0.36 -0.55 8.25 8.62 1bzfA19 ILE 96 HA -0.20 0.14 0.87 -0.75 4.18 4.23 1bzfA19 ILE 96 HB -0.49 -0.07 0.14 -0.04 1.89 1.43 1bzfA19 ILE 96 HG12 -0.47 0.08 -0.04 -0.04 1.49 1.01 1bzfA19 ILE 96 HG13 -0.71 0.01 -0.09 -0.04 1.21 0.38 1bzfA19 ILE 96 HG23 -0.58 -0.03 -0.20 -0.04 0.93 0.08 1bzfA19 ILE 96 HD13 -0.61 0.01 -0.13 -0.04 0.88 0.10 1bzfA19 ALA 97 H -0.07 0.40 0.40 -0.55 8.40 8.58 1bzfA19 ALA 97 HA 0.42 0.45 1.01 -0.75 4.34 5.47 1bzfA19 ALA 97 HB3 0.30 0.01 0.05 -0.04 1.41 1.72 1bzfA19 GLY 98 H -0.36 0.22 0.31 -0.55 8.43 8.05 1bzfA19 GLY 98 HA2 -1.00 0.16 0.29 -0.51 4.01 2.95 1bzfA19 GLY 98 HA3 -0.15 0.08 0.57 -0.51 4.01 4.00 1bzfA19 GLY 99 H -0.17 -0.04 0.18 -0.55 8.43 7.85 1bzfA19 GLY 99 HA2 -0.09 0.30 0.37 -0.51 4.01 4.07 1bzfA19 GLY 99 HA3 -0.09 0.01 0.40 -0.51 4.01 3.82 1bzfA19 ALA 100 H 0.01 0.21 0.17 -0.55 8.40 8.25 1bzfA19 ALA 100 HA 0.32 0.17 0.47 -0.75 4.34 4.55 1bzfA19 ALA 100 HB3 0.06 0.05 0.12 -0.04 1.41 1.61 1bzfA19 GLN 101 H -0.02 0.01 -0.10 -0.55 8.47 7.82 1bzfA19 GLN 101 HA 0.01 0.18 0.44 -0.75 4.36 4.23 1bzfA19 GLN 101 HB2 -0.04 -0.10 0.05 -0.04 2.15 2.02 1bzfA19 GLN 101 HB3 -0.03 0.10 0.02 -0.04 2.02 2.07 1bzfA19 GLN 101 HG2 -0.01 0.09 -0.00 -0.04 2.40 2.44 1bzfA19 GLN 101 HG3 -0.02 -0.09 0.06 -0.04 2.39 2.30 1bzfA19 GLN 101 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 1bzfA19 GLN 101 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 1bzfA19 ILE 102 H -0.11 -0.06 -0.54 -0.55 8.25 6.99 1bzfA19 ILE 102 HA -0.03 0.12 0.37 -0.75 4.18 3.88 1bzfA19 ILE 102 HB -0.42 0.07 -0.61 -0.04 1.89 0.89 1bzfA19 ILE 102 HG12 -0.13 -0.30 0.08 -0.04 1.49 1.10 1bzfA19 ILE 102 HG13 -0.14 0.14 0.35 -0.04 1.21 1.52 1bzfA19 ILE 102 HG23 -0.08 0.05 -0.16 -0.04 0.93 0.70 1bzfA19 ILE 102 HD13 -0.06 0.03 -0.02 -0.04 0.88 0.79 1bzfA19 PHE 103 H -0.14 0.28 -0.34 -0.55 8.34 7.59 1bzfA19 PHE 103 HA 0.03 0.11 0.28 -0.75 4.62 4.29 1bzfA19 PHE 103 HB2 -0.02 0.06 0.13 -0.04 3.15 3.28 1bzfA19 PHE 103 HB3 0.11 0.03 -0.10 -0.04 3.06 3.07 1bzfA19 PHE 103 HD2 -0.23 -0.05 -0.09 -0.04 7.28 6.87 1bzfA19 PHE 103 HE2 0.01 0.10 -0.25 -0.04 7.38 7.20 1bzfA19 PHE 103 HZ 0.22 0.36 -0.44 -0.04 7.32 7.43 1bzfA19 THR 104 H 0.17 0.35 -0.16 -0.55 8.28 8.09 1bzfA19 THR 104 HA 0.10 0.06 0.34 -0.75 4.39 4.14 1bzfA19 THR 104 HB 0.03 0.05 -0.02 -0.04 4.32 4.33 1bzfA19 THR 104 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1bzfA19 ALA 105 H 0.06 0.14 -0.89 -0.55 8.40 7.17 1bzfA19 ALA 105 HA -0.11 0.03 0.43 -0.75 4.34 3.94 1bzfA19 ALA 105 HB3 -0.16 0.06 0.07 -0.04 1.41 1.33 1bzfA19 PHE 106 H 0.24 0.44 -0.31 -0.55 8.34 8.16 1bzfA19 PHE 106 HA 0.19 0.12 0.80 -0.75 4.62 4.98 1bzfA19 PHE 106 HB2 -0.01 0.07 0.01 -0.04 3.15 3.18 1bzfA19 PHE 106 HB3 0.18 0.03 0.05 -0.04 3.06 3.28 1bzfA19 PHE 106 HD2 0.07 0.10 -0.03 -0.04 7.28 7.37 1bzfA19 PHE 106 HE2 -0.52 -0.02 -0.04 -0.04 7.38 6.76 1bzfA19 PHE 106 HZ -0.25 -0.08 -0.03 -0.04 7.32 6.92 1bzfA19 LYS 107 H 0.23 0.22 -0.42 -0.55 8.42 7.89 1bzfA19 LYS 107 HA 0.16 0.06 0.34 -0.75 4.32 4.12 1bzfA19 LYS 107 HB2 -0.04 -0.02 -0.00 -0.04 1.87 1.76 1bzfA19 LYS 107 HB3 0.09 -0.03 -0.03 -0.04 1.79 1.79 1bzfA19 LYS 107 HG2 0.03 -0.07 0.11 -0.04 1.46 1.49 1bzfA19 LYS 107 HG3 0.07 -0.02 0.02 -0.04 1.46 1.50 1bzfA19 LYS 107 HD2 0.02 0.01 -0.40 -0.04 1.69 1.29 1bzfA19 LYS 107 HD3 -0.02 -0.03 -0.17 -0.04 1.68 1.42 1bzfA19 LYS 107 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1bzfA19 LYS 107 HE3 0.00 0.05 -0.01 -0.04 2.99 3.00 1bzfA19 ASP 108 H 0.13 0.08 -0.44 -0.55 8.40 7.62 1bzfA19 ASP 108 HA 0.04 0.09 0.44 -0.75 4.63 4.45 1bzfA19 ASP 108 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 1bzfA19 ASP 108 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.72 1bzfA19 ASP 109 H 0.25 0.04 -0.29 -0.55 8.40 7.86 1bzfA19 ASP 109 HA 0.11 0.18 0.66 -0.75 4.63 4.81 1bzfA19 ASP 109 HB2 0.51 -0.04 0.10 -0.04 2.71 3.24 1bzfA19 ASP 109 HB3 0.14 0.06 0.18 -0.04 2.70 3.04 1bzfA19 VAL 110 H 0.16 0.25 -0.83 -0.55 8.24 7.27 1bzfA19 VAL 110 HA 0.43 0.05 0.57 -0.75 4.13 4.42 1bzfA19 VAL 110 HB -0.10 -0.02 -0.00 -0.04 2.12 1.96 1bzfA19 VAL 110 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 1bzfA19 VAL 110 HG23 -0.62 -0.06 -0.14 -0.04 0.95 0.09 1bzfA19 ASP 111 H 0.26 0.13 0.08 -0.55 8.40 8.33 1bzfA19 ASP 111 HA 0.24 0.13 0.95 -0.75 4.63 5.19 1bzfA19 ASP 111 HB2 0.18 0.26 0.34 -0.04 2.71 3.46 1bzfA19 ASP 111 HB3 0.16 -0.12 0.12 -0.04 2.70 2.83 1bzfA19 THR 112 H 0.21 0.41 0.39 -0.55 8.28 8.74 1bzfA19 THR 112 HA 0.18 0.20 0.80 -0.75 4.39 4.81 1bzfA19 THR 112 HB 0.21 -0.09 0.20 -0.04 4.32 4.60 1bzfA19 THR 112 HG23 0.18 0.01 0.13 -0.04 1.22 1.50 1bzfA19 LEU 113 H 0.19 0.40 0.12 -0.55 8.37 8.53 1bzfA19 LEU 113 HA 0.31 0.08 0.72 -0.75 4.35 4.71 1bzfA19 LEU 113 HB2 -0.11 -0.07 0.02 -0.04 1.64 1.44 1bzfA19 LEU 113 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1bzfA19 LEU 113 HG -0.53 0.19 -0.76 -0.04 1.64 0.50 1bzfA19 LEU 113 HD13 -2.06 -0.01 -0.22 -0.04 0.93 -1.40 1bzfA19 LEU 113 HD23 -0.50 -0.03 -0.08 -0.04 0.89 0.25 1bzfA19 LEU 114 H 0.33 0.41 0.02 -0.55 8.37 8.58 1bzfA19 LEU 114 HA 0.13 0.29 0.88 -0.75 4.35 4.90 1bzfA19 LEU 114 HB2 0.19 0.16 0.34 -0.04 1.64 2.30 1bzfA19 LEU 114 HB3 0.17 -0.03 0.04 -0.04 1.64 1.78 1bzfA19 LEU 114 HG 0.20 -0.14 -0.01 -0.04 1.64 1.65 1bzfA19 LEU 114 HD13 0.19 0.03 0.01 -0.04 0.93 1.12 1bzfA19 LEU 114 HD23 0.17 0.00 -0.02 -0.04 0.89 1.00 1bzfA19 VAL 115 H -0.07 0.48 0.31 -0.55 8.24 8.41 1bzfA19 VAL 115 HA -1.27 0.22 1.02 -0.75 4.13 3.35 1bzfA19 VAL 115 HB -0.72 -0.02 -0.10 -0.04 2.12 1.24 1bzfA19 VAL 115 HG13 -0.03 0.01 0.09 -0.04 0.97 1.00 1bzfA19 VAL 115 HG23 -0.38 0.00 -0.10 -0.04 0.95 0.43 1bzfA19 THR 116 H -0.46 0.38 0.29 -0.55 8.28 7.93 1bzfA19 THR 116 HA -0.35 0.25 0.99 -0.75 4.39 4.53 1bzfA19 THR 116 HB -0.17 -0.09 0.23 -0.04 4.32 4.25 1bzfA19 THR 116 HG23 -0.53 -0.01 -0.19 -0.04 1.22 0.46 1bzfA19 ARG 117 H -0.22 0.37 0.27 -0.55 8.46 8.33 1bzfA19 ARG 117 HA -0.19 0.36 0.82 -0.75 4.34 4.59 1bzfA19 ARG 117 HB2 -0.13 -0.06 0.16 -0.04 1.90 1.83 1bzfA19 ARG 117 HB3 -0.13 -0.01 0.02 -0.04 1.80 1.64 1bzfA19 ARG 117 HG2 -0.16 -0.04 -0.12 -0.04 1.67 1.31 1bzfA19 ARG 117 HG3 -0.14 -0.01 0.00 -0.04 1.67 1.49 1bzfA19 ARG 117 HD2 -0.10 0.04 -0.14 -0.04 3.22 2.97 1bzfA19 ARG 117 HD3 -0.11 -0.01 -0.13 -0.04 3.22 2.93 1bzfA19 LEU 118 H -0.24 0.10 0.36 -0.55 8.37 8.04 1bzfA19 LEU 118 HA -0.13 0.29 1.09 -0.75 4.35 4.84 1bzfA19 LEU 118 HB2 -0.56 -0.07 0.10 -0.04 1.64 1.06 1bzfA19 LEU 118 HB3 -0.23 0.07 0.04 -0.04 1.64 1.48 1bzfA19 LEU 118 HG -0.29 0.12 -0.10 -0.04 1.64 1.32 1bzfA19 LEU 118 HD13 -0.52 -0.00 -0.42 -0.04 0.93 -0.05 1bzfA19 LEU 118 HD23 -1.10 -0.02 -0.11 -0.04 0.89 -0.38 1bzfA19 ALA 119 H -0.06 1.05 0.41 -0.55 8.40 9.24 1bzfA19 ALA 119 HA -0.08 0.01 0.49 -0.75 4.34 4.01 1bzfA19 ALA 119 HB3 -0.05 0.01 0.10 -0.04 1.41 1.42 1bzfA19 GLY 120 H -0.05 0.34 0.11 -0.55 8.43 8.28 1bzfA19 GLY 120 HA2 -0.20 -0.03 0.59 -0.51 4.01 3.86 1bzfA19 GLY 120 HA3 -0.15 0.01 0.36 -0.51 4.01 3.72 1bzfA19 SER 121 H -0.34 0.09 0.20 -0.55 8.46 7.87 1bzfA19 SER 121 HA -0.19 -0.02 0.45 -0.75 4.49 3.98 1bzfA19 SER 121 HB2 -0.13 -0.00 -0.05 -0.04 3.95 3.72 1bzfA19 SER 121 HB3 -0.13 0.04 0.07 -0.04 3.93 3.88 1bzfA19 PHE 122 H 0.05 0.11 0.10 -0.55 8.34 8.05 1bzfA19 PHE 122 HA 0.12 0.12 0.66 -0.75 4.62 4.78 1bzfA19 PHE 122 HB2 0.40 -0.09 -0.04 -0.04 3.15 3.39 1bzfA19 PHE 122 HB3 0.38 0.04 -0.16 -0.04 3.06 3.28 1bzfA19 PHE 122 HD2 0.02 0.00 -0.11 -0.04 7.28 7.15 1bzfA19 PHE 122 HE2 0.00 0.00 -0.08 -0.04 7.38 7.27 1bzfA19 PHE 122 HZ 0.09 -0.08 -0.12 -0.04 7.32 7.16 1bzfA19 GLU 123 H 0.20 0.17 0.09 -0.55 8.60 8.51 1bzfA19 GLU 123 HA 0.13 0.14 0.75 -0.75 4.29 4.55 1bzfA19 GLU 123 HB2 0.07 -0.04 0.03 -0.04 2.09 2.12 1bzfA19 GLU 123 HB3 0.08 0.03 0.04 -0.04 1.99 2.09 1bzfA19 GLU 123 HG2 0.06 0.11 0.01 -0.04 2.34 2.47 1bzfA19 GLU 123 HG3 0.06 0.01 0.05 -0.04 2.34 2.43 1bzfA19 GLY 124 H 0.08 0.15 0.04 -0.55 8.43 8.15 1bzfA19 GLY 124 HA2 0.03 0.16 0.68 -0.51 4.01 4.37 1bzfA19 GLY 124 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 1bzfA19 ASP 125 H -0.00 0.10 0.36 -0.55 8.40 8.31 1bzfA19 ASP 125 HA 0.01 0.20 0.78 -0.75 4.63 4.87 1bzfA19 ASP 125 HB2 -0.03 -0.15 0.09 -0.04 2.71 2.58 1bzfA19 ASP 125 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1bzfA19 THR 126 H -0.01 -0.01 0.30 -0.55 8.28 8.01 1bzfA19 THR 126 HA 0.01 0.16 0.81 -0.75 4.39 4.62 1bzfA19 THR 126 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 1bzfA19 THR 126 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 1bzfA19 LYS 127 H 0.04 0.12 0.21 -0.55 8.42 8.24 1bzfA19 LYS 127 HA 0.09 0.24 1.00 -0.75 4.32 4.90 1bzfA19 LYS 127 HB2 0.04 -0.08 0.04 -0.04 1.87 1.83 1bzfA19 LYS 127 HB3 0.06 0.10 0.20 -0.04 1.79 2.11 1bzfA19 LYS 127 HG2 0.06 0.12 -0.14 -0.04 1.46 1.46 1bzfA19 LYS 127 HG3 0.04 -0.06 -0.23 -0.04 1.46 1.17 1bzfA19 LYS 127 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.61 1bzfA19 LYS 127 HD3 0.05 0.06 0.07 -0.04 1.68 1.82 1bzfA19 LYS 127 HE2 0.06 0.11 -0.03 -0.04 2.99 3.09 1bzfA19 LYS 127 HE3 0.04 -0.07 -0.07 -0.04 2.99 2.86 1bzfA19 MET 128 H 0.09 0.31 0.06 -0.55 8.47 8.39 1bzfA19 MET 128 HA 0.02 0.04 0.71 -0.75 4.52 4.54 1bzfA19 MET 128 HB2 0.19 0.01 -0.14 -0.04 2.15 2.16 1bzfA19 MET 128 HB3 0.13 0.05 -0.04 -0.04 2.03 2.13 1bzfA19 MET 128 HG2 0.06 0.01 -0.07 -0.04 2.63 2.59 1bzfA19 MET 128 HG3 -0.19 0.09 0.01 -0.04 2.56 2.43 1bzfA19 MET 128 HE3 -1.50 -0.01 -0.06 -0.04 2.10 0.49 1bzfA19 ILE 129 H -0.10 0.03 0.10 -0.55 8.25 7.73 1bzfA19 ILE 129 HA -0.01 0.12 0.44 -0.75 4.18 3.98 1bzfA19 ILE 129 HB -0.05 0.10 -0.01 -0.04 1.89 1.89 1bzfA19 ILE 129 HG12 -0.18 -0.08 0.04 -0.04 1.49 1.23 1bzfA19 ILE 129 HG13 -0.21 -0.00 -0.29 -0.04 1.21 0.67 1bzfA19 ILE 129 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 1bzfA19 ILE 129 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.64 1bzfA19 PRO 130 HA 0.05 0.09 0.48 -0.51 4.44 4.56 1bzfA19 PRO 130 HB2 0.00 0.03 0.10 -0.04 2.28 2.36 1bzfA19 PRO 130 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1bzfA19 PRO 130 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1bzfA19 PRO 130 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1bzfA19 PRO 130 HD2 -0.03 0.07 0.11 -0.04 3.68 3.79 1bzfA19 PRO 130 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1bzfA19 LEU 131 H -0.02 0.22 0.13 -0.55 8.37 8.15 1bzfA19 LEU 131 HA -0.28 0.10 0.43 -0.75 4.35 3.85 1bzfA19 LEU 131 HB2 -0.85 -0.02 -0.03 -0.04 1.64 0.71 1bzfA19 LEU 131 HB3 -0.90 0.04 -0.11 -0.04 1.64 0.63 1bzfA19 LEU 131 HG -0.34 0.05 -0.19 -0.04 1.64 1.12 1bzfA19 LEU 131 HD13 -0.63 -0.00 -0.10 -0.04 0.93 0.16 1bzfA19 LEU 131 HD23 -0.54 0.01 -0.14 -0.04 0.89 0.19 1bzfA19 ASN 132 H -0.24 0.20 0.02 -0.55 8.53 7.96 1bzfA19 ASN 132 HA -0.05 0.11 0.60 -0.75 4.76 4.66 1bzfA19 ASN 132 HB2 -0.08 0.05 0.08 -0.04 2.88 2.89 1bzfA19 ASN 132 HB3 -0.08 0.06 0.17 -0.04 2.79 2.89 1bzfA19 ASN 132 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1bzfA19 ASN 132 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.73 1bzfA19 TRP 133 H 0.07 0.40 0.04 -0.55 7.97 7.93 1bzfA19 TRP 133 HA 0.04 0.11 0.33 -0.75 4.62 4.34 1bzfA19 TRP 133 HB2 -0.10 0.01 0.03 -0.04 3.23 3.13 1bzfA19 TRP 133 HB3 -0.32 0.02 0.02 -0.04 3.23 2.90 1bzfA19 TRP 133 HD1 -0.09 0.08 0.03 -0.04 7.22 7.19 1bzfA19 TRP 133 HE1 -0.08 -0.01 -0.02 -0.04 10.20 10.05 1bzfA19 TRP 133 HE3 -1.33 -0.02 -0.06 -0.04 7.59 6.14 1bzfA19 TRP 133 HZ2 0.12 0.00 -0.08 -0.04 7.44 7.44 1bzfA19 TRP 133 HZ3 -1.40 0.01 -0.06 -0.04 7.13 5.65 1bzfA19 TRP 133 HH2 -0.08 0.02 -0.09 -0.04 7.19 6.99 1bzfA19 ASP 134 H 0.14 0.05 -0.34 -0.55 8.40 7.70 1bzfA19 ASP 134 HA 0.15 0.12 0.43 -0.75 4.63 4.58 1bzfA19 ASP 134 HB2 0.09 -0.04 0.07 -0.04 2.71 2.78 1bzfA19 ASP 134 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1bzfA19 ASP 135 H 0.08 0.16 -1.08 -0.55 8.40 7.02 1bzfA19 ASP 135 HA -0.09 0.19 0.76 -0.75 4.63 4.74 1bzfA19 ASP 135 HB2 -0.14 -0.09 -0.17 -0.04 2.71 2.26 1bzfA19 ASP 135 HB3 -0.45 0.07 0.05 -0.04 2.70 2.33 1bzfA19 PHE 136 H 0.23 0.32 -0.06 -0.55 8.34 8.28 1bzfA19 PHE 136 HA 0.16 0.14 0.73 -0.75 4.62 4.90 1bzfA19 PHE 136 HB2 0.20 0.00 -0.03 -0.04 3.15 3.28 1bzfA19 PHE 136 HB3 0.48 -0.15 -0.02 -0.04 3.06 3.33 1bzfA19 PHE 136 HD2 -0.06 -0.03 -0.27 -0.04 7.28 6.88 1bzfA19 PHE 136 HE2 -0.18 0.06 -0.09 -0.04 7.38 7.12 1bzfA19 PHE 136 HZ -0.20 0.02 -0.17 -0.04 7.32 6.94 1bzfA19 THR 137 H 0.62 0.21 0.14 -0.55 8.28 8.70 1bzfA19 THR 137 HA 0.33 0.09 0.77 -0.75 4.39 4.82 1bzfA19 THR 137 HB 0.14 0.03 0.08 -0.04 4.32 4.53 1bzfA19 THR 137 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 1bzfA19 LYS 138 H -0.46 0.15 0.12 -0.55 8.42 7.69 1bzfA19 LYS 138 HA -0.87 0.06 0.65 -0.75 4.32 3.41 1bzfA19 LYS 138 HB2 -2.90 -0.03 0.08 -0.04 1.87 -1.02 1bzfA19 LYS 138 HB3 -0.78 0.02 0.08 -0.04 1.79 1.07 1bzfA19 LYS 138 HG2 -0.55 0.04 -0.16 -0.04 1.46 0.74 1bzfA19 LYS 138 HG3 -1.28 -0.01 -0.06 -0.04 1.46 0.07 1bzfA19 LYS 138 HD2 -0.27 -0.04 -0.06 -0.04 1.69 1.28 1bzfA19 LYS 138 HD3 -0.64 -0.02 -0.04 -0.04 1.68 0.93 1bzfA19 LYS 138 HE2 -0.34 0.00 -0.06 -0.04 2.99 2.55 1bzfA19 LYS 138 HE3 -0.27 0.02 -0.18 -0.04 2.99 2.52 1bzfA19 VAL 139 H -0.23 0.38 0.40 -0.55 8.24 8.24 1bzfA19 VAL 139 HA -0.10 0.15 0.79 -0.75 4.13 4.22 1bzfA19 VAL 139 HB -0.03 -0.03 0.05 -0.04 2.12 2.06 1bzfA19 VAL 139 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 1bzfA19 VAL 139 HG23 -0.02 0.06 0.11 -0.04 0.95 1.06 1bzfA19 SER 140 H -0.16 0.25 0.29 -0.55 8.46 8.29 1bzfA19 SER 140 HA -0.09 0.13 0.50 -0.75 4.49 4.27 1bzfA19 SER 140 HB2 -0.04 0.15 -0.16 -0.04 3.95 3.85 1bzfA19 SER 140 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.79 1bzfA19 SER 141 H -0.05 0.24 0.14 -0.55 8.46 8.25 1bzfA19 SER 141 HA -0.00 0.22 0.69 -0.75 4.49 4.64 1bzfA19 SER 141 HB2 -0.02 -0.02 -0.18 -0.04 3.95 3.69 1bzfA19 SER 141 HB3 -0.08 0.08 -0.21 -0.04 3.93 3.68 1bzfA19 ARG 142 H 0.05 0.54 0.19 -0.55 8.46 8.69 1bzfA19 ARG 142 HA -0.02 0.14 0.83 -0.75 4.34 4.54 1bzfA19 ARG 142 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 1bzfA19 ARG 142 HB3 0.02 -0.07 0.24 -0.04 1.80 1.95 1bzfA19 ARG 142 HG2 -0.04 0.12 -0.08 -0.04 1.67 1.63 1bzfA19 ARG 142 HG3 -0.06 0.00 0.04 -0.04 1.67 1.61 1bzfA19 ARG 142 HD2 -0.27 0.01 -0.00 -0.04 3.22 2.92 1bzfA19 ARG 142 HD3 -0.23 -0.04 -0.06 -0.04 3.22 2.85 1bzfA19 THR 143 H -0.03 0.22 0.16 -0.55 8.28 8.09 1bzfA19 THR 143 HA -0.08 0.06 0.70 -0.75 4.39 4.31 1bzfA19 THR 143 HB -0.05 0.00 0.05 -0.04 4.32 4.28 1bzfA19 THR 143 HG23 -0.08 0.00 -0.03 -0.04 1.22 1.07 1bzfA19 VAL 144 H -0.20 0.43 0.31 -0.55 8.24 8.23 1bzfA19 VAL 144 HA -0.08 0.07 0.66 -0.75 4.13 4.03 1bzfA19 VAL 144 HB -0.06 0.10 -0.24 -0.04 2.12 1.88 1bzfA19 VAL 144 HG13 -0.53 -0.00 -0.01 -0.04 0.97 0.38 1bzfA19 VAL 144 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 1bzfA19 GLU 145 H -0.05 0.19 0.12 -0.55 8.60 8.31 1bzfA19 GLU 145 HA -0.05 0.07 0.96 -0.75 4.29 4.51 1bzfA19 GLU 145 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 1bzfA19 GLU 145 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.03 1bzfA19 GLU 145 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.19 1bzfA19 GLU 145 HG3 -0.05 -0.06 -0.13 -0.04 2.34 2.06 1bzfA19 ASP 146 H 0.04 0.15 -0.03 -0.55 8.40 8.01 1bzfA19 ASP 146 HA 0.06 0.10 0.47 -0.75 4.63 4.51 1bzfA19 ASP 146 HB2 0.14 0.30 0.14 -0.04 2.71 3.25 1bzfA19 ASP 146 HB3 0.08 -0.05 0.01 -0.04 2.70 2.70 1bzfA19 THR 147 H 0.06 0.07 0.14 -0.55 8.28 8.00 1bzfA19 THR 147 HA 0.03 0.15 0.47 -0.75 4.39 4.28 1bzfA19 THR 147 HB 0.04 0.03 0.01 -0.04 4.32 4.35 1bzfA19 THR 147 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1bzfA19 ASN 148 H 0.05 0.00 -0.02 -0.55 8.53 8.02 1bzfA19 ASN 148 HA 0.03 0.28 0.79 -0.75 4.76 5.11 1bzfA19 ASN 148 HB2 0.05 0.06 0.04 -0.04 2.88 3.00 1bzfA19 ASN 148 HB3 0.07 -0.10 0.09 -0.04 2.79 2.80 1bzfA19 ASN 148 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1bzfA19 ASN 148 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 1bzfA19 PRO 149 HA 0.00 0.12 0.28 -0.51 4.44 4.33 1bzfA19 PRO 149 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1bzfA19 PRO 149 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1bzfA19 PRO 149 HG2 0.00 0.02 0.10 -0.04 2.03 2.10 1bzfA19 PRO 149 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1bzfA19 PRO 149 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 1bzfA19 PRO 149 HD3 0.01 0.28 0.19 -0.04 3.65 4.10 1bzfA19 ALA 150 H 0.02 0.14 -0.19 -0.55 8.40 7.82 1bzfA19 ALA 150 HA -0.03 0.09 0.31 -0.75 4.34 3.96 1bzfA19 ALA 150 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1bzfA19 LEU 151 H 0.07 0.19 -0.51 -0.55 8.37 7.56 1bzfA19 LEU 151 HA 0.07 0.07 0.47 -0.75 4.35 4.21 1bzfA19 LEU 151 HB2 0.07 0.09 0.15 -0.04 1.64 1.92 1bzfA19 LEU 151 HB3 0.08 -0.07 0.23 -0.04 1.64 1.84 1bzfA19 LEU 151 HG 0.13 -0.06 -0.02 -0.04 1.64 1.65 1bzfA19 LEU 151 HD13 0.09 -0.03 0.10 -0.04 0.93 1.05 1bzfA19 LEU 151 HD23 0.09 0.02 0.05 -0.04 0.89 1.00 1bzfA19 THR 152 H 0.04 0.24 -0.90 -0.55 8.28 7.10 1bzfA19 THR 152 HA 0.06 0.03 0.85 -0.75 4.39 4.57 1bzfA19 THR 152 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 1bzfA19 THR 152 HG23 -0.07 0.03 0.06 -0.04 1.22 1.20 1bzfA19 HIS 153 H -0.27 0.50 0.41 -0.55 8.41 8.50 1bzfA19 HIS 153 HA -0.18 0.15 0.76 -0.75 4.63 4.60 1bzfA19 HIS 153 HB2 -0.36 0.04 -0.02 -0.04 3.26 2.89 1bzfA19 HIS 153 HB3 -0.25 -0.05 -0.14 -0.04 3.20 2.72 1bzfA19 HIS 153 HD2 -0.87 0.01 -0.24 -0.04 6.97 5.82 1bzfA19 HIS 153 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 1bzfA19 THR 154 H -0.19 0.45 0.31 -0.55 8.28 8.30 1bzfA19 THR 154 HA -0.20 0.20 0.93 -0.75 4.39 4.57 1bzfA19 THR 154 HB -0.10 -0.03 0.03 -0.04 4.32 4.18 1bzfA19 THR 154 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.84 1bzfA19 TYR 155 H 0.09 0.65 0.16 -0.55 8.29 8.63 1bzfA19 TYR 155 HA -0.04 0.22 0.79 -0.75 4.56 4.77 1bzfA19 TYR 155 HB2 -0.10 -0.07 0.29 -0.04 3.06 3.15 1bzfA19 TYR 155 HB3 -0.06 0.05 0.04 -0.04 2.98 2.96 1bzfA19 TYR 155 HD2 -0.09 0.16 -0.02 -0.04 7.15 7.15 1bzfA19 TYR 155 HE2 0.03 -0.00 -0.12 -0.04 6.85 6.72 1bzfA19 GLU 156 H 0.01 0.48 0.30 -0.55 8.60 8.85 1bzfA19 GLU 156 HA 0.06 0.03 0.65 -0.75 4.29 4.28 1bzfA19 GLU 156 HB2 0.25 0.02 0.25 -0.04 2.09 2.57 1bzfA19 GLU 156 HB3 0.61 -0.00 0.04 -0.04 1.99 2.60 1bzfA19 GLU 156 HG2 0.08 -0.00 -0.03 -0.04 2.34 2.35 1bzfA19 GLU 156 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 1bzfA19 VAL 157 H 0.00 0.42 0.33 -0.55 8.24 8.45 1bzfA19 VAL 157 HA 0.22 0.19 0.96 -0.75 4.13 4.75 1bzfA19 VAL 157 HB 0.03 -0.07 0.20 -0.04 2.12 2.24 1bzfA19 VAL 157 HG13 0.11 0.00 -0.05 -0.04 0.97 1.00 1bzfA19 VAL 157 HG23 0.09 0.02 -0.15 -0.04 0.95 0.88 1bzfA19 TRP 158 H 0.56 0.39 0.16 -0.55 7.97 8.54 1bzfA19 TRP 158 HA 0.13 0.12 0.83 -0.75 4.62 4.94 1bzfA19 TRP 158 HB2 0.07 0.02 0.06 -0.04 3.23 3.35 1bzfA19 TRP 158 HB3 0.19 -0.05 -0.04 -0.04 3.23 3.28 1bzfA19 TRP 158 HD1 0.17 0.15 -0.20 -0.04 7.22 7.30 1bzfA19 TRP 158 HE1 -0.03 -0.03 -0.06 -0.04 10.20 10.05 1bzfA19 TRP 158 HE3 0.32 -0.04 -0.35 -0.04 7.59 7.48 1bzfA19 TRP 158 HZ2 -0.11 -0.01 -0.04 -0.04 7.44 7.25 1bzfA19 TRP 158 HZ3 0.20 0.13 -0.09 -0.04 7.13 7.33 1bzfA19 TRP 158 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1bzfA19 GLN 159 H 0.39 0.46 0.30 -0.55 8.47 9.08 1bzfA19 GLN 159 HA 0.27 0.13 0.78 -0.75 4.36 4.79 1bzfA19 GLN 159 HB2 0.14 -0.00 0.03 -0.04 2.15 2.27 1bzfA19 GLN 159 HB3 0.15 0.08 -0.04 -0.04 2.02 2.17 1bzfA19 GLN 159 HG2 0.16 0.02 0.09 -0.04 2.40 2.63 1bzfA19 GLN 159 HG3 0.13 -0.04 -0.47 -0.04 2.39 1.97 1bzfA19 GLN 159 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1bzfA19 GLN 159 HE22 0.11 0.04 -0.01 -0.04 7.69 7.79 1bzfA19 LYS 160 H 0.34 0.32 0.15 -0.55 8.42 8.68 1bzfA19 LYS 160 HA 0.14 0.03 0.56 -0.75 4.32 4.29 1bzfA19 LYS 160 HB2 0.29 0.17 0.26 -0.04 1.87 2.55 1bzfA19 LYS 160 HB3 0.11 -0.06 0.19 -0.04 1.79 1.99 1bzfA19 LYS 160 HG2 -0.07 -0.14 -0.10 -0.04 1.46 1.12 1bzfA19 LYS 160 HG3 -0.38 0.16 0.13 -0.04 1.46 1.33 1bzfA19 LYS 160 HD2 -0.14 0.08 0.08 -0.04 1.69 1.67 1bzfA19 LYS 160 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 1bzfA19 LYS 160 HE2 -0.06 -0.09 0.01 -0.04 2.99 2.80 1bzfA19 LYS 160 HE3 -0.18 -0.00 0.03 -0.04 2.99 2.79 1bzfA19 LYS 161 H 0.04 0.21 0.06 -0.55 8.42 8.17 1bzfA19 LYS 161 HA 0.04 0.06 0.66 -0.75 4.32 4.33 1bzfA19 LYS 161 HB2 0.09 0.09 -0.30 -0.04 1.87 1.71 1bzfA19 LYS 161 HB3 0.07 -0.00 0.10 -0.04 1.79 1.92 1bzfA19 LYS 161 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 1bzfA19 LYS 161 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.42 1bzfA19 LYS 161 HD2 0.04 0.03 -0.12 -0.04 1.69 1.60 1bzfA19 LYS 161 HD3 0.03 -0.11 -0.38 -0.04 1.68 1.17 1bzfA19 LYS 161 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1bzfA19 LYS 161 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.92 1bzfA19 ALA 162 H 0.00 0.15 -0.03 -0.55 8.40 7.98 1bzfA19 ALA 162 HA -0.01 0.19 0.43 -0.75 4.34 4.20 1bzfA19 ALA 162 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42