============================================================================= 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. TYR 30 0.840 1.957 11.442 27.865 -99.200 -91.000 TYR 47 0.840 3.154 15.680 19.376 -99.200 -91.000 HIS 53 0.900 -1.178 23.037 13.604 -99.200 -91.000 TYR 61 0.840 -5.784 1.998 4.945 -99.200 -91.000 HIS 62 0.900 -8.311 -1.179 3.753 -99.200 -91.000 TYR 64 0.840 -7.397 0.935 13.812 -99.200 -91.000 HIS 78 0.900 -4.302 -4.648 11.400 -99.200 -91.000 PHE 104 1.000 3.931 13.216 -0.966 -99.200 -91.000 HIS 105 0.900 -0.683 8.467 3.490 -99.200 -91.000 PHE 112 1.000 6.517 3.064 22.984 -99.200 -91.000 TYR 133 0.840 17.605 -1.021 14.216 -99.200 -91.000 PHE 155 1.000 18.396 -11.593 13.460 -99.200 -91.000 PHE 161 1.000 12.080 -14.991 19.273 -99.200 -91.000 TYR 167 0.840 -1.959 -8.708 9.080 -99.200 -91.000 HIS 170 0.900 2.720 0.188 3.848 -99.200 -91.000 PHE 176 1.000 -1.685 3.490 6.329 -99.200 -91.000 HIS 177 0.900 -1.291 0.028 4.030 -99.200 -91.000 HIS 184 0.900 7.691 -7.553 6.925 -99.200 -91.000 TYR 185 0.840 6.193 -14.647 3.592 -99.200 -91.000 PHE 200 1.000 11.302 -0.355 0.535 -99.200 -91.000 TRP 220 1.040 -11.094 -3.208 12.947 -99.200 -91.000 TRP6 220 1.020 -9.796 -2.752 11.035 -99.200 -91.000 TYR 233 0.840 11.102 -2.547 17.702 -99.200 -91.000 HIS 235 0.900 12.526 3.188 11.854 -99.200 -91.000 HIS 261 0.900 24.823 -0.684 2.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnzA1 ALA 2 HA 0.01 -0.05 0.14 -0.75 4.34 3.69 1xnzA1 ALA 2 HB3 0.02 -0.03 0.06 -0.04 1.41 1.41 1xnzA1 ILE 3 H 0.02 0.11 0.10 -0.55 8.25 7.93 1xnzA1 ILE 3 HA 0.03 0.17 0.83 -0.75 4.18 4.46 1xnzA1 ILE 3 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 1xnzA1 ILE 3 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.36 1xnzA1 ILE 3 HG13 0.01 0.01 -0.25 -0.04 1.21 0.94 1xnzA1 ILE 3 HG23 0.04 0.05 -0.11 -0.04 0.93 0.86 1xnzA1 ILE 3 HD13 0.00 -0.05 -0.14 -0.04 0.88 0.65 1xnzA1 SER 4 H 0.06 0.19 0.16 -0.55 8.46 8.32 1xnzA1 SER 4 HA 0.05 0.17 0.87 -0.75 4.49 4.83 1xnzA1 SER 4 HB2 0.07 -0.01 -0.03 -0.04 3.95 3.94 1xnzA1 SER 4 HB3 0.06 0.03 -0.02 -0.04 3.93 3.96 1xnzA1 ILE 5 H 0.05 0.18 0.11 -0.55 8.25 8.04 1xnzA1 ILE 5 HA 0.06 0.18 0.67 -0.75 4.18 4.34 1xnzA1 ILE 5 HB 0.03 -0.08 0.15 -0.04 1.89 1.96 1xnzA1 ILE 5 HG12 0.03 0.00 -0.04 -0.04 1.49 1.44 1xnzA1 ILE 5 HG13 0.04 0.06 -0.18 -0.04 1.21 1.09 1xnzA1 ILE 5 HG23 0.03 0.04 -0.06 -0.04 0.93 0.90 1xnzA1 ILE 5 HD13 0.03 -0.07 -0.23 -0.04 0.88 0.57 1xnzA1 LYS 6 H 0.06 0.57 0.19 -0.55 8.42 8.69 1xnzA1 LYS 6 HA 0.07 -0.07 0.46 -0.75 4.32 4.02 1xnzA1 LYS 6 HB2 0.03 0.28 0.23 -0.04 1.87 2.37 1xnzA1 LYS 6 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.66 1xnzA1 LYS 6 HG2 0.06 0.03 0.00 -0.04 1.46 1.52 1xnzA1 LYS 6 HG3 0.14 -0.11 0.06 -0.04 1.46 1.50 1xnzA1 LYS 6 HD2 0.11 -0.11 -0.06 -0.04 1.69 1.58 1xnzA1 LYS 6 HD3 0.10 0.10 0.20 -0.04 1.68 2.04 1xnzA1 LYS 6 HE2 0.20 0.12 0.25 -0.04 2.99 3.53 1xnzA1 LYS 6 HE3 0.25 -0.16 0.09 -0.04 2.99 3.13 1xnzA1 THR 7 H 0.03 0.02 0.25 -0.55 8.28 8.03 1xnzA1 THR 7 HA 0.01 0.25 0.58 -0.75 4.39 4.47 1xnzA1 THR 7 HB 0.00 0.04 0.21 -0.04 4.32 4.53 1xnzA1 THR 7 HG23 0.03 0.05 0.12 -0.04 1.22 1.37 1xnzA1 PRO 8 HA -0.03 0.12 0.43 -0.51 4.44 4.44 1xnzA1 PRO 8 HB2 -0.02 0.00 0.09 -0.04 2.28 2.31 1xnzA1 PRO 8 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1xnzA1 PRO 8 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1xnzA1 PRO 8 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1xnzA1 PRO 8 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1xnzA1 PRO 8 HD3 -0.00 0.22 0.26 -0.04 3.65 4.08 1xnzA1 GLU 9 H -0.03 0.12 -0.17 -0.55 8.60 7.98 1xnzA1 GLU 9 HA -0.06 0.12 0.42 -0.75 4.29 4.02 1xnzA1 GLU 9 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1xnzA1 GLU 9 HB3 -0.03 0.07 0.00 -0.04 1.99 2.00 1xnzA1 GLU 9 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 1xnzA1 GLU 9 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1xnzA1 ASP 10 H -0.08 0.03 -0.18 -0.55 8.40 7.63 1xnzA1 ASP 10 HA -0.58 0.11 0.47 -0.75 4.63 3.87 1xnzA1 ASP 10 HB2 -0.05 -0.01 0.18 -0.04 2.71 2.79 1xnzA1 ASP 10 HB3 -0.18 0.06 0.06 -0.04 2.70 2.59 1xnzA1 ILE 11 H -0.11 0.67 -0.18 -0.55 8.25 8.08 1xnzA1 ILE 11 HA -0.11 0.04 0.38 -0.75 4.18 3.73 1xnzA1 ILE 11 HB -0.06 0.08 0.10 -0.04 1.89 1.96 1xnzA1 ILE 11 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 1xnzA1 ILE 11 HG13 -0.04 0.13 -0.17 -0.04 1.21 1.09 1xnzA1 ILE 11 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 1xnzA1 ILE 11 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1xnzA1 GLU 12 H -0.12 0.45 -0.27 -0.55 8.60 8.12 1xnzA1 GLU 12 HA -0.08 0.03 0.47 -0.75 4.29 3.95 1xnzA1 GLU 12 HB2 -0.08 0.12 0.22 -0.04 2.09 2.30 1xnzA1 GLU 12 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.85 1xnzA1 GLU 12 HG2 -0.05 0.05 0.05 -0.04 2.34 2.34 1xnzA1 GLU 12 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 1xnzA1 LYS 13 H -0.27 0.41 -0.17 -0.55 8.42 7.84 1xnzA1 LYS 13 HA -0.11 0.02 0.47 -0.75 4.32 3.95 1xnzA1 LYS 13 HB2 -0.93 0.08 0.19 -0.04 1.87 1.17 1xnzA1 LYS 13 HB3 -0.18 0.04 0.07 -0.04 1.79 1.68 1xnzA1 LYS 13 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 1xnzA1 LYS 13 HG3 -0.18 0.15 0.11 -0.04 1.46 1.50 1xnzA1 LYS 13 HD2 -0.11 -0.08 0.00 -0.04 1.69 1.45 1xnzA1 LYS 13 HD3 0.20 0.19 0.09 -0.04 1.68 2.12 1xnzA1 LYS 13 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1xnzA1 LYS 13 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1xnzA1 MET 14 H -0.29 0.51 -0.21 -0.55 8.47 7.94 1xnzA1 MET 14 HA 0.01 0.05 0.39 -0.75 4.52 4.22 1xnzA1 MET 14 HB2 -0.09 0.10 0.17 -0.04 2.15 2.29 1xnzA1 MET 14 HB3 -0.01 -0.04 -0.02 -0.04 2.03 1.93 1xnzA1 MET 14 HG2 -0.21 0.06 0.00 -0.04 2.63 2.44 1xnzA1 MET 14 HG3 0.03 -0.02 0.00 -0.04 2.56 2.52 1xnzA1 MET 14 HE3 0.11 0.02 -0.06 -0.04 2.10 2.13 1xnzA1 ARG 15 H -0.08 0.50 -0.19 -0.55 8.46 8.14 1xnzA1 ARG 15 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1xnzA1 ARG 15 HB2 -0.05 0.17 0.20 -0.04 1.90 2.19 1xnzA1 ARG 15 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.70 1xnzA1 ARG 15 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 1xnzA1 ARG 15 HG3 -0.06 0.23 0.03 -0.04 1.67 1.83 1xnzA1 ARG 15 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1xnzA1 ARG 15 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 1xnzA1 VAL 16 H -0.04 0.45 -0.23 -0.55 8.24 7.87 1xnzA1 VAL 16 HA -0.01 0.02 0.43 -0.75 4.13 3.82 1xnzA1 VAL 16 HB -0.02 0.16 0.16 -0.04 2.12 2.38 1xnzA1 VAL 16 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1xnzA1 VAL 16 HG23 -0.03 0.05 0.05 -0.04 0.95 0.99 1xnzA1 ALA 17 H 0.00 0.61 -0.11 -0.55 8.40 8.36 1xnzA1 ALA 17 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1xnzA1 ALA 17 HB3 0.05 0.04 -0.16 -0.04 1.41 1.30 1xnzA1 GLY 18 H 0.01 0.83 -0.18 -0.55 8.43 8.55 1xnzA1 GLY 18 HA2 0.04 -0.17 0.37 -0.51 4.01 3.73 1xnzA1 GLY 18 HA3 0.02 0.11 0.20 -0.51 4.01 3.83 1xnzA1 ARG 19 H 0.01 0.58 -0.16 -0.55 8.46 8.34 1xnzA1 ARG 19 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1xnzA1 ARG 19 HB2 0.00 0.07 0.18 -0.04 1.90 2.11 1xnzA1 ARG 19 HB3 0.01 0.11 0.20 -0.04 1.80 2.08 1xnzA1 ARG 19 HG2 0.03 -0.04 -0.18 -0.04 1.67 1.45 1xnzA1 ARG 19 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1xnzA1 ARG 19 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1xnzA1 ARG 19 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1xnzA1 LEU 20 H 0.02 0.54 -0.20 -0.55 8.37 8.18 1xnzA1 LEU 20 HA 0.05 0.00 0.37 -0.75 4.35 4.02 1xnzA1 LEU 20 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 1xnzA1 LEU 20 HB3 0.00 -0.09 -0.04 -0.04 1.64 1.47 1xnzA1 LEU 20 HG 0.00 0.24 0.07 -0.04 1.64 1.91 1xnzA1 LEU 20 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1xnzA1 LEU 20 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.80 1xnzA1 ALA 21 H 0.03 0.58 -0.16 -0.55 8.40 8.31 1xnzA1 ALA 21 HA 0.04 -0.06 0.31 -0.75 4.34 3.88 1xnzA1 ALA 21 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1xnzA1 ALA 22 H 0.06 0.65 -0.18 -0.55 8.40 8.38 1xnzA1 ALA 22 HA 0.08 -0.01 0.39 -0.75 4.34 4.04 1xnzA1 ALA 22 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44 1xnzA1 GLU 23 H 0.08 0.68 -0.19 -0.55 8.60 8.62 1xnzA1 GLU 23 HA 0.07 -0.06 0.45 -0.75 4.29 4.00 1xnzA1 GLU 23 HB2 0.15 0.12 0.11 -0.04 2.09 2.44 1xnzA1 GLU 23 HB3 0.18 -0.09 0.06 -0.04 1.99 2.09 1xnzA1 GLU 23 HG2 0.07 -0.12 0.02 -0.04 2.34 2.27 1xnzA1 GLU 23 HG3 0.07 0.50 0.13 -0.04 2.34 2.99 1xnzA1 VAL 24 H 0.11 0.48 -0.37 -0.55 8.24 7.91 1xnzA1 VAL 24 HA 0.02 0.03 0.45 -0.75 4.13 3.87 1xnzA1 VAL 24 HB 0.07 0.19 0.10 -0.04 2.12 2.44 1xnzA1 VAL 24 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 1xnzA1 VAL 24 HG23 0.17 0.07 -0.03 -0.04 0.95 1.13 1xnzA1 LEU 25 H 0.07 0.42 -0.18 -0.55 8.37 8.14 1xnzA1 LEU 25 HA 0.16 -0.00 0.40 -0.75 4.35 4.16 1xnzA1 LEU 25 HB2 0.08 0.20 0.15 -0.04 1.64 2.03 1xnzA1 LEU 25 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.64 1xnzA1 LEU 25 HG 0.07 0.11 0.01 -0.04 1.64 1.79 1xnzA1 LEU 25 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1xnzA1 LEU 25 HD23 0.16 0.00 -0.03 -0.04 0.89 0.98 1xnzA1 GLU 26 H 0.06 0.48 -0.11 -0.55 8.60 8.48 1xnzA1 GLU 26 HA 0.08 0.00 0.47 -0.75 4.29 4.09 1xnzA1 GLU 26 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1xnzA1 GLU 26 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 1xnzA1 GLU 26 HG2 0.05 -0.11 0.06 -0.04 2.34 2.31 1xnzA1 GLU 26 HG3 0.06 0.28 0.02 -0.04 2.34 2.66 1xnzA1 MET 27 H -0.05 0.55 -0.25 -0.55 8.47 8.17 1xnzA1 MET 27 HA -0.08 0.01 0.40 -0.75 4.52 4.09 1xnzA1 MET 27 HB2 -0.49 0.02 0.13 -0.04 2.15 1.76 1xnzA1 MET 27 HB3 -0.42 0.09 0.20 -0.04 2.03 1.86 1xnzA1 MET 27 HG2 -0.31 -0.05 0.01 -0.04 2.63 2.23 1xnzA1 MET 27 HG3 -1.55 -0.05 -0.03 -0.04 2.56 0.90 1xnzA1 MET 27 HE3 -0.30 0.01 -0.09 -0.04 2.10 1.69 1xnzA1 ILE 28 H -0.01 0.50 -0.21 -0.55 8.25 7.98 1xnzA1 ILE 28 HA 0.16 0.04 0.42 -0.75 4.18 4.04 1xnzA1 ILE 28 HB -0.06 0.08 0.05 -0.04 1.89 1.92 1xnzA1 ILE 28 HG12 -0.14 -0.04 -0.07 -0.04 1.49 1.20 1xnzA1 ILE 28 HG13 -0.12 -0.08 -0.04 -0.04 1.21 0.94 1xnzA1 ILE 28 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.73 1xnzA1 ILE 28 HD13 -0.20 -0.02 -0.01 -0.04 0.88 0.61 1xnzA1 GLU 29 H 0.11 0.37 -0.34 -0.55 8.60 8.20 1xnzA1 GLU 29 HA -0.01 -0.05 0.28 -0.75 4.29 3.76 1xnzA1 GLU 29 HB2 0.28 0.12 0.16 -0.04 2.09 2.62 1xnzA1 GLU 29 HB3 0.10 0.09 0.08 -0.04 1.99 2.22 1xnzA1 GLU 29 HG2 0.15 -0.01 -0.13 -0.04 2.34 2.30 1xnzA1 GLU 29 HG3 0.50 -0.05 0.06 -0.04 2.34 2.80 1xnzA1 PRO 30 HA -0.09 0.05 0.38 -0.51 4.44 4.27 1xnzA1 PRO 30 HB2 -0.46 0.03 -0.06 -0.04 2.28 1.74 1xnzA1 PRO 30 HB3 -0.19 -0.03 0.06 -0.04 2.02 1.82 1xnzA1 PRO 30 HG2 -0.11 0.04 0.03 -0.04 2.03 1.95 1xnzA1 PRO 30 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.93 1xnzA1 PRO 30 HD2 -0.02 0.37 -0.25 -0.04 3.68 3.74 1xnzA1 PRO 30 HD3 0.01 0.18 -0.00 -0.04 3.65 3.80 1xnzA1 TYR 31 H 0.01 0.56 -0.39 -0.55 8.29 7.92 1xnzA1 TYR 31 HA -0.06 0.07 0.59 -0.75 4.56 4.40 1xnzA1 TYR 31 HB2 -0.13 0.19 0.07 -0.04 3.06 3.15 1xnzA1 TYR 31 HB3 -0.09 -0.14 0.03 -0.04 2.98 2.74 1xnzA1 TYR 31 HD2 -0.08 0.04 0.03 -0.04 7.15 7.11 1xnzA1 TYR 31 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1xnzA1 VAL 32 H -0.10 0.47 -0.23 -0.55 8.24 7.83 1xnzA1 VAL 32 HA -0.12 -0.01 0.48 -0.75 4.13 3.72 1xnzA1 VAL 32 HB -0.27 0.11 0.17 -0.04 2.12 2.10 1xnzA1 VAL 32 HG13 -0.21 -0.04 -0.17 -0.04 0.97 0.50 1xnzA1 VAL 32 HG23 -0.85 0.03 -0.14 -0.04 0.95 -0.05 1xnzA1 LYS 33 H -0.03 0.43 0.16 -0.55 8.42 8.43 1xnzA1 LYS 33 HA -0.01 0.09 0.71 -0.75 4.32 4.35 1xnzA1 LYS 33 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1xnzA1 LYS 33 HB3 -0.02 0.10 -0.21 -0.04 1.79 1.61 1xnzA1 LYS 33 HG2 -0.02 0.12 -0.16 -0.04 1.46 1.36 1xnzA1 LYS 33 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.21 1xnzA1 LYS 33 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1xnzA1 LYS 33 HD3 -0.04 0.07 -0.03 -0.04 1.68 1.64 1xnzA1 LYS 33 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1xnzA1 LYS 33 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1xnzA1 PRO 34 HA -0.00 0.06 0.15 -0.51 4.44 4.13 1xnzA1 PRO 34 HB2 -0.00 0.06 0.05 -0.04 2.28 2.34 1xnzA1 PRO 34 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 1xnzA1 PRO 34 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1xnzA1 PRO 34 HG3 0.00 -0.02 -0.22 -0.04 2.03 1.76 1xnzA1 PRO 34 HD2 -0.00 0.16 0.17 -0.04 3.68 3.96 1xnzA1 PRO 34 HD3 0.00 0.08 0.18 -0.04 3.65 3.87 1xnzA1 GLY 35 H -0.00 0.66 0.24 -0.55 8.43 8.78 1xnzA1 GLY 35 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.85 1xnzA1 GLY 35 HA3 -0.00 0.16 0.73 -0.51 4.01 4.38 1xnzA1 VAL 36 H -0.01 0.43 -0.19 -0.55 8.24 7.93 1xnzA1 VAL 36 HA -0.00 0.05 0.57 -0.75 4.13 4.00 1xnzA1 VAL 36 HB 0.01 0.11 0.13 -0.04 2.12 2.32 1xnzA1 VAL 36 HG13 -0.03 0.09 -0.01 -0.04 0.97 0.98 1xnzA1 VAL 36 HG23 -0.00 0.02 0.05 -0.04 0.95 0.99 1xnzA1 SER 37 H -0.01 0.08 0.22 -0.55 8.46 8.21 1xnzA1 SER 37 HA -0.01 0.41 0.77 -0.75 4.49 4.91 1xnzA1 SER 37 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1xnzA1 SER 37 HB3 -0.01 0.19 0.08 -0.04 3.93 4.14 1xnzA1 THR 38 H -0.02 0.64 0.35 -0.55 8.28 8.71 1xnzA1 THR 38 HA -0.04 0.13 0.42 -0.75 4.39 4.15 1xnzA1 THR 38 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1xnzA1 THR 38 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 1xnzA1 GLY 39 H -0.02 0.42 -0.34 -0.55 8.43 7.95 1xnzA1 GLY 39 HA2 -0.03 0.10 0.14 -0.51 4.01 3.70 1xnzA1 GLY 39 HA3 -0.03 -0.01 -0.18 -0.51 4.01 3.29 1xnzA1 GLU 40 H -0.03 0.14 -0.31 -0.55 8.60 7.85 1xnzA1 GLU 40 HA -0.05 0.07 0.45 -0.75 4.29 4.00 1xnzA1 GLU 40 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1xnzA1 GLU 40 HB3 -0.04 0.07 0.13 -0.04 1.99 2.11 1xnzA1 GLU 40 HG2 -0.09 0.06 -0.23 -0.04 2.34 2.03 1xnzA1 GLU 40 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.22 1xnzA1 LEU 41 H -0.06 0.38 -0.26 -0.55 8.37 7.89 1xnzA1 LEU 41 HA -0.14 0.07 0.34 -0.75 4.35 3.86 1xnzA1 LEU 41 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 1xnzA1 LEU 41 HB3 -0.10 0.00 -0.07 -0.04 1.64 1.43 1xnzA1 LEU 41 HG -0.06 0.17 -0.04 -0.04 1.64 1.66 1xnzA1 LEU 41 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.61 1xnzA1 LEU 41 HD23 -0.08 0.04 -0.18 -0.04 0.89 0.64 1xnzA1 ASP 42 H -0.05 0.47 -0.31 -0.55 8.40 7.95 1xnzA1 ASP 42 HA -0.03 0.02 0.38 -0.75 4.63 4.24 1xnzA1 ASP 42 HB2 -0.02 0.05 0.12 -0.04 2.71 2.81 1xnzA1 ASP 42 HB3 -0.03 0.19 0.17 -0.04 2.70 2.99 1xnzA1 ARG 43 H -0.06 0.43 -0.15 -0.55 8.46 8.14 1xnzA1 ARG 43 HA -0.04 -0.00 0.45 -0.75 4.34 4.00 1xnzA1 ARG 43 HB2 -0.06 0.10 0.15 -0.04 1.90 2.05 1xnzA1 ARG 43 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.74 1xnzA1 ARG 43 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1xnzA1 ARG 43 HG3 -0.04 0.26 0.12 -0.04 1.67 1.97 1xnzA1 ARG 43 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1xnzA1 ARG 43 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 1xnzA1 ILE 44 H -0.12 0.62 -0.15 -0.55 8.25 8.05 1xnzA1 ILE 44 HA -0.14 0.01 0.40 -0.75 4.18 3.70 1xnzA1 ILE 44 HB -0.29 0.12 0.14 -0.04 1.89 1.82 1xnzA1 ILE 44 HG12 -0.31 -0.04 0.01 -0.04 1.49 1.10 1xnzA1 ILE 44 HG13 -0.20 0.15 0.07 -0.04 1.21 1.19 1xnzA1 ILE 44 HG23 -0.60 -0.00 -0.12 -0.04 0.93 0.16 1xnzA1 ILE 44 HD13 -0.60 -0.02 -0.09 -0.04 0.88 0.12 1xnzA1 CYS 45 H -0.09 0.57 -0.18 -0.55 8.50 8.25 1xnzA1 CYS 45 HA -0.02 0.05 0.39 -0.75 4.58 4.25 1xnzA1 CYS 45 HB2 -0.03 0.07 0.16 -0.04 2.97 3.13 1xnzA1 CYS 45 HB3 0.01 -0.07 -0.07 -0.04 2.97 2.80 1xnzA1 ASN 46 H -0.02 0.67 -0.05 -0.55 8.53 8.58 1xnzA1 ASN 46 HA 0.00 -0.01 0.43 -0.75 4.76 4.42 1xnzA1 ASN 46 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.98 1xnzA1 ASN 46 HB3 -0.02 0.07 0.15 -0.04 2.79 2.95 1xnzA1 ASN 46 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1xnzA1 ASN 46 HD22 -0.02 0.03 -0.08 -0.04 7.74 7.64 1xnzA1 ASP 47 H -0.02 0.72 -0.10 -0.55 8.40 8.46 1xnzA1 ASP 47 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 1xnzA1 ASP 47 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 1xnzA1 ASP 47 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 1xnzA1 TYR 48 H 0.10 0.52 -0.25 -0.55 8.29 8.11 1xnzA1 TYR 48 HA -0.06 -0.01 0.41 -0.75 4.56 4.15 1xnzA1 TYR 48 HB2 -0.05 0.10 0.12 -0.04 3.06 3.19 1xnzA1 TYR 48 HB3 -0.04 0.12 0.14 -0.04 2.98 3.16 1xnzA1 TYR 48 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.01 1xnzA1 TYR 48 HE2 0.00 0.00 -0.15 -0.04 6.85 6.66 1xnzA1 ILE 49 H 0.07 0.62 -0.08 -0.55 8.25 8.31 1xnzA1 ILE 49 HA -0.08 0.00 0.34 -0.75 4.18 3.68 1xnzA1 ILE 49 HB -0.00 0.07 0.14 -0.04 1.89 2.06 1xnzA1 ILE 49 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1xnzA1 ILE 49 HG13 0.09 0.18 0.05 -0.04 1.21 1.50 1xnzA1 ILE 49 HG23 -0.03 0.02 -0.46 -0.04 0.93 0.41 1xnzA1 ILE 49 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 1xnzA1 VAL 50 H -0.04 0.62 -0.07 -0.55 8.24 8.20 1xnzA1 VAL 50 HA -0.05 0.30 0.59 -0.75 4.13 4.22 1xnzA1 VAL 50 HB -0.03 -0.00 0.18 -0.04 2.12 2.23 1xnzA1 VAL 50 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.82 1xnzA1 VAL 50 HG23 -0.02 0.01 0.10 -0.04 0.95 1.00 1xnzA1 ASN 51 H -0.09 0.66 0.13 -0.55 8.53 8.68 1xnzA1 ASN 51 HA -0.13 0.11 0.62 -0.75 4.76 4.60 1xnzA1 ASN 51 HB2 -0.07 0.10 0.10 -0.04 2.88 2.96 1xnzA1 ASN 51 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.71 1xnzA1 ASN 51 HD21 -0.02 -0.07 0.06 -0.04 7.03 6.96 1xnzA1 ASN 51 HD22 -0.02 0.01 0.08 -0.04 7.74 7.76 1xnzA1 GLU 52 H -0.31 0.40 0.00 -0.55 8.60 8.15 1xnzA1 GLU 52 HA -0.34 0.18 0.95 -0.75 4.29 4.32 1xnzA1 GLU 52 HB2 -0.91 0.14 0.19 -0.04 2.09 1.47 1xnzA1 GLU 52 HB3 -0.47 -0.04 0.01 -0.04 1.99 1.45 1xnzA1 GLU 52 HG2 -0.09 -0.04 -0.06 -0.04 2.34 2.12 1xnzA1 GLU 52 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.33 1xnzA1 GLN 53 H -0.42 0.47 0.12 -0.55 8.47 8.09 1xnzA1 GLN 53 HA -0.21 0.11 0.64 -0.75 4.36 4.15 1xnzA1 GLN 53 HB2 -0.16 0.11 0.11 -0.04 2.15 2.17 1xnzA1 GLN 53 HB3 -0.11 -0.06 0.06 -0.04 2.02 1.87 1xnzA1 GLN 53 HG2 -0.36 -0.01 -0.10 -0.04 2.40 1.89 1xnzA1 GLN 53 HG3 -0.64 0.12 -0.12 -0.04 2.39 1.70 1xnzA1 GLN 53 HE21 0.14 0.48 0.06 -0.04 6.97 7.61 1xnzA1 GLN 53 HE22 0.11 -0.03 -0.06 -0.04 7.69 7.67 1xnzA1 HIS 54 H -0.36 0.09 -0.39 -0.55 8.41 7.20 1xnzA1 HIS 54 HA -0.06 0.24 0.39 -0.75 4.63 4.45 1xnzA1 HIS 54 HB2 -0.05 0.14 -0.08 -0.04 3.26 3.23 1xnzA1 HIS 54 HB3 -0.04 -0.11 0.22 -0.04 3.20 3.22 1xnzA1 HIS 54 HD2 -0.05 -0.01 -0.16 -0.04 6.97 6.71 1xnzA1 HIS 54 HE1 -0.03 -0.07 0.04 -0.04 7.75 7.65 1xnzA1 ALA 55 H -0.06 0.63 0.02 -0.55 8.40 8.45 1xnzA1 ALA 55 HA -0.02 0.13 0.86 -0.75 4.34 4.56 1xnzA1 ALA 55 HB3 -0.04 -0.00 -0.03 -0.04 1.41 1.29 1xnzA1 VAL 56 H -0.06 0.41 0.30 -0.55 8.24 8.33 1xnzA1 VAL 56 HA -0.03 0.13 0.77 -0.75 4.13 4.24 1xnzA1 VAL 56 HB -0.06 -0.03 -0.01 -0.04 2.12 1.98 1xnzA1 VAL 56 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.92 1xnzA1 VAL 56 HG23 -0.02 0.00 -0.25 -0.04 0.95 0.65 1xnzA1 SER 57 H -0.03 0.13 0.17 -0.55 8.46 8.20 1xnzA1 SER 57 HA -0.06 0.20 0.80 -0.75 4.49 4.68 1xnzA1 SER 57 HB2 -0.01 -0.00 0.19 -0.04 3.95 4.09 1xnzA1 SER 57 HB3 -0.00 -0.03 0.26 -0.04 3.93 4.11 1xnzA1 ALA 58 H -0.15 0.68 0.33 -0.55 8.40 8.71 1xnzA1 ALA 58 HA -0.06 0.14 0.47 -0.75 4.34 4.13 1xnzA1 ALA 58 HB3 -0.36 -0.01 -0.09 -0.04 1.41 0.90 1xnzA1 CYS 59 H -0.02 0.09 -0.12 -0.55 8.50 7.90 1xnzA1 CYS 59 HA 0.25 0.07 0.47 -0.75 4.58 4.62 1xnzA1 CYS 59 HB2 0.07 0.20 0.01 -0.04 2.97 3.21 1xnzA1 CYS 59 HB3 -0.01 -0.03 -0.17 -0.04 2.97 2.72 1xnzA1 LEU 60 H 0.08 0.02 -0.14 -0.55 8.37 7.78 1xnzA1 LEU 60 HA 0.10 0.22 0.32 -0.75 4.35 4.24 1xnzA1 LEU 60 HB2 0.04 -0.08 -0.12 -0.04 1.64 1.44 1xnzA1 LEU 60 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 1xnzA1 LEU 60 HG 0.02 -0.00 -0.31 -0.04 1.64 1.31 1xnzA1 LEU 60 HD13 -0.03 0.03 -0.19 -0.04 0.93 0.70 1xnzA1 LEU 60 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.74 1xnzA1 GLY 61 H 0.07 0.98 0.22 -0.55 8.43 9.16 1xnzA1 GLY 61 HA2 0.08 -0.03 0.22 -0.51 4.01 3.77 1xnzA1 GLY 61 HA3 0.09 0.11 0.53 -0.51 4.01 4.23 1xnzA1 TYR 62 H 0.29 0.60 -0.52 -0.55 8.29 8.11 1xnzA1 TYR 62 HA 0.06 0.00 0.45 -0.75 4.56 4.32 1xnzA1 TYR 62 HB2 0.24 0.33 0.13 -0.04 3.06 3.72 1xnzA1 TYR 62 HB3 0.19 0.01 0.20 -0.04 2.98 3.33 1xnzA1 TYR 62 HD2 0.07 0.00 -0.02 -0.04 7.15 7.15 1xnzA1 TYR 62 HE2 -0.32 -0.02 -0.04 -0.04 6.85 6.42 1xnzA1 HIS 63 H -0.29 0.19 0.26 -0.55 8.41 8.02 1xnzA1 HIS 63 HA -0.06 0.01 0.34 -0.75 4.63 4.16 1xnzA1 HIS 63 HB2 0.00 0.18 -0.14 -0.04 3.26 3.27 1xnzA1 HIS 63 HB3 0.02 0.01 0.20 -0.04 3.20 3.38 1xnzA1 HIS 63 HD2 -0.15 0.01 0.05 -0.04 6.97 6.83 1xnzA1 HIS 63 HE1 -0.39 -0.00 -0.03 -0.04 7.75 7.29 1xnzA1 GLY 64 H 0.16 0.42 -0.89 -0.55 8.43 7.57 1xnzA1 GLY 64 HA2 0.17 -0.01 0.14 -0.51 4.01 3.80 1xnzA1 GLY 64 HA3 0.33 0.12 0.51 -0.51 4.01 4.45 1xnzA1 TYR 65 H 0.25 0.59 -0.42 -0.55 8.29 8.16 1xnzA1 TYR 65 HA -1.24 0.06 0.31 -0.75 4.56 2.93 1xnzA1 TYR 65 HB2 -0.49 0.12 0.10 -0.04 3.06 2.75 1xnzA1 TYR 65 HB3 -0.17 0.28 0.14 -0.04 2.98 3.19 1xnzA1 TYR 65 HD2 -1.22 0.14 -0.22 -0.04 7.15 5.81 1xnzA1 TYR 65 HE2 -0.27 0.05 -0.33 -0.04 6.85 6.26 1xnzA1 PRO 66 HA -0.20 0.10 0.55 -0.51 4.44 4.39 1xnzA1 PRO 66 HB2 -0.23 -0.04 0.06 -0.04 2.28 2.04 1xnzA1 PRO 66 HB3 -0.16 0.07 0.13 -0.04 2.02 2.01 1xnzA1 PRO 66 HG2 -0.73 -0.03 0.04 -0.04 2.03 1.27 1xnzA1 PRO 66 HG3 -0.37 0.02 0.07 -0.04 2.03 1.71 1xnzA1 PRO 66 HD2 -1.98 0.04 0.18 -0.04 3.68 1.88 1xnzA1 PRO 66 HD3 -0.68 0.27 0.21 -0.04 3.65 3.41 1xnzA1 LYS 67 H -1.09 0.12 -0.21 -0.55 8.42 6.68 1xnzA1 LYS 67 HA -0.12 0.25 1.02 -0.75 4.32 4.72 1xnzA1 LYS 67 HB2 -0.15 0.10 0.06 -0.04 1.87 1.84 1xnzA1 LYS 67 HB3 -0.02 -0.19 0.20 -0.04 1.79 1.74 1xnzA1 LYS 67 HG2 -0.29 -0.05 -0.27 -0.04 1.46 0.81 1xnzA1 LYS 67 HG3 -0.13 0.04 0.05 -0.04 1.46 1.38 1xnzA1 LYS 67 HD2 -0.06 -0.11 0.06 -0.04 1.69 1.53 1xnzA1 LYS 67 HD3 -0.10 0.17 0.04 -0.04 1.68 1.74 1xnzA1 LYS 67 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.83 1xnzA1 LYS 67 HE3 -0.07 0.20 -0.00 -0.04 2.99 3.08 1xnzA1 SER 68 H 0.01 0.09 0.16 -0.55 8.46 8.17 1xnzA1 SER 68 HA 0.06 0.08 0.64 -0.75 4.49 4.51 1xnzA1 SER 68 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1xnzA1 SER 68 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 1xnzA1 VAL 69 H 0.07 0.09 0.12 -0.55 8.24 7.97 1xnzA1 VAL 69 HA 0.03 0.23 0.90 -0.75 4.13 4.53 1xnzA1 VAL 69 HB 0.02 0.17 0.04 -0.04 2.12 2.31 1xnzA1 VAL 69 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 1xnzA1 VAL 69 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 1xnzA1 CYS 70 H -0.00 0.53 0.27 -0.55 8.50 8.75 1xnzA1 CYS 70 HA 0.11 0.28 0.82 -0.75 4.58 5.05 1xnzA1 CYS 70 HB2 -0.02 -0.03 0.12 -0.04 2.97 3.00 1xnzA1 CYS 70 HB3 0.01 -0.14 -0.06 -0.04 2.97 2.75 1xnzA1 ILE 71 H 0.08 0.60 0.06 -0.55 8.25 8.44 1xnzA1 ILE 71 HA 0.02 0.45 1.04 -0.75 4.18 4.94 1xnzA1 ILE 71 HB 0.02 -0.09 -0.03 -0.04 1.89 1.75 1xnzA1 ILE 71 HG12 0.00 0.10 -0.19 -0.04 1.49 1.37 1xnzA1 ILE 71 HG13 0.02 -0.05 -0.57 -0.04 1.21 0.57 1xnzA1 ILE 71 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1xnzA1 ILE 71 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1xnzA1 SER 72 H 0.01 0.65 0.21 -0.55 8.46 8.79 1xnzA1 SER 72 HA 0.02 0.06 0.91 -0.75 4.49 4.73 1xnzA1 SER 72 HB2 -0.01 0.09 -0.08 -0.04 3.95 3.90 1xnzA1 SER 72 HB3 -0.01 0.15 -0.40 -0.04 3.93 3.63 1xnzA1 ILE 73 H 0.01 0.11 0.14 -0.55 8.25 7.96 1xnzA1 ILE 73 HA 0.00 0.34 1.20 -0.75 4.18 4.97 1xnzA1 ILE 73 HB 0.01 -0.05 0.09 -0.04 1.89 1.89 1xnzA1 ILE 73 HG12 0.00 0.06 -0.18 -0.04 1.49 1.32 1xnzA1 ILE 73 HG13 0.01 -0.07 -0.26 -0.04 1.21 0.84 1xnzA1 ILE 73 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1xnzA1 ILE 73 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1xnzA1 ASN 74 H -0.01 0.71 0.42 -0.55 8.53 9.10 1xnzA1 ASN 74 HA -0.02 0.02 0.51 -0.75 4.76 4.52 1xnzA1 ASN 74 HB2 -0.00 0.02 -0.01 -0.04 2.88 2.85 1xnzA1 ASN 74 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 1xnzA1 ASN 74 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1xnzA1 ASN 74 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1xnzA1 GLU 75 H -0.01 0.10 0.22 -0.55 8.60 8.36 1xnzA1 GLU 75 HA -0.02 0.20 0.42 -0.75 4.29 4.14 1xnzA1 GLU 75 HB2 -0.01 -0.11 0.04 -0.04 2.09 1.98 1xnzA1 GLU 75 HB3 -0.01 0.09 -0.05 -0.04 1.99 1.98 1xnzA1 GLU 75 HG2 0.00 -0.04 -0.20 -0.04 2.34 2.07 1xnzA1 GLU 75 HG3 0.00 0.02 0.01 -0.04 2.34 2.32 1xnzA1 VAL 76 H -0.00 0.57 -0.28 -0.55 8.24 7.98 1xnzA1 VAL 76 HA 0.01 0.11 0.70 -0.75 4.13 4.19 1xnzA1 VAL 76 HB 0.01 -0.11 0.06 -0.04 2.12 2.03 1xnzA1 VAL 76 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 1xnzA1 VAL 76 HG23 0.02 -0.01 0.05 -0.04 0.95 0.98 1xnzA1 VAL 77 H -0.02 0.51 0.24 -0.55 8.24 8.42 1xnzA1 VAL 77 HA -0.05 0.13 0.36 -0.75 4.13 3.82 1xnzA1 VAL 77 HB -0.06 -0.06 -0.11 -0.04 2.12 1.86 1xnzA1 VAL 77 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 1xnzA1 VAL 77 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.68 1xnzA1 CYS 78 H -0.09 0.30 0.12 -0.55 8.50 8.28 1xnzA1 CYS 78 HA -0.08 0.09 0.30 -0.75 4.58 4.14 1xnzA1 CYS 78 HB2 -0.35 -0.06 0.01 -0.04 2.97 2.54 1xnzA1 CYS 78 HB3 -0.29 0.21 -0.29 -0.04 2.97 2.55 1xnzA1 HIS 79 H 0.13 0.18 -0.00 -0.55 8.41 8.17 1xnzA1 HIS 79 HA -0.03 0.05 0.20 -0.75 4.63 4.09 1xnzA1 HIS 79 HB2 0.19 0.27 -0.12 -0.04 3.26 3.57 1xnzA1 HIS 79 HB3 0.43 -0.01 0.05 -0.04 3.20 3.63 1xnzA1 HIS 79 HD2 -0.09 -0.05 -0.03 -0.04 6.97 6.76 1xnzA1 HIS 79 HE1 0.21 0.02 -0.09 -0.04 7.75 7.85 1xnzA1 GLY 80 H 0.10 -0.02 -0.59 -0.55 8.43 7.37 1xnzA1 GLY 80 HA2 0.12 -0.06 0.40 -0.51 4.01 3.97 1xnzA1 GLY 80 HA3 0.08 0.22 0.22 -0.51 4.01 4.02 1xnzA1 ILE 81 H 0.09 0.04 0.18 -0.55 8.25 8.01 1xnzA1 ILE 81 HA 0.04 0.20 0.73 -0.75 4.18 4.40 1xnzA1 ILE 81 HB 0.01 -0.10 0.14 -0.04 1.89 1.90 1xnzA1 ILE 81 HG12 -0.30 0.06 -0.04 -0.04 1.49 1.17 1xnzA1 ILE 81 HG13 0.13 0.01 0.03 -0.04 1.21 1.34 1xnzA1 ILE 81 HG23 -0.17 0.05 -0.10 -0.04 0.93 0.67 1xnzA1 ILE 81 HD13 0.10 -0.00 0.02 -0.04 0.88 0.96 1xnzA1 PRO 82 HA -0.00 -0.06 0.27 -0.51 4.44 4.13 1xnzA1 PRO 82 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 1xnzA1 PRO 82 HB3 -0.02 0.19 -0.16 -0.04 2.02 2.00 1xnzA1 PRO 82 HG2 0.03 -0.01 0.11 -0.04 2.03 2.11 1xnzA1 PRO 82 HG3 0.03 0.02 -0.02 -0.04 2.03 2.01 1xnzA1 PRO 82 HD2 -0.04 0.03 0.24 -0.04 3.68 3.86 1xnzA1 PRO 82 HD3 0.12 0.34 0.38 -0.04 3.65 4.44 1xnzA1 ASP 83 H -0.01 0.09 0.16 -0.55 8.40 8.09 1xnzA1 ASP 83 HA -0.02 0.23 0.86 -0.75 4.63 4.95 1xnzA1 ASP 83 HB2 -0.00 0.26 -0.10 -0.04 2.71 2.82 1xnzA1 ASP 83 HB3 -0.00 -0.07 0.15 -0.04 2.70 2.74 1xnzA1 ASP 84 H -0.02 0.32 0.15 -0.55 8.40 8.31 1xnzA1 ASP 84 HA -0.02 -0.10 0.43 -0.75 4.63 4.19 1xnzA1 ASP 84 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 1xnzA1 ASP 84 HB3 -0.01 0.08 0.10 -0.04 2.70 2.82 1xnzA1 ALA 85 H -0.01 -0.00 -0.48 -0.55 8.40 7.37 1xnzA1 ALA 85 HA -0.01 0.25 0.79 -0.75 4.34 4.62 1xnzA1 ALA 85 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1xnzA1 LYS 86 H -0.01 0.38 -0.16 -0.55 8.42 8.08 1xnzA1 LYS 86 HA -0.00 0.21 0.91 -0.75 4.32 4.68 1xnzA1 LYS 86 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 1xnzA1 LYS 86 HB3 -0.00 -0.15 0.29 -0.04 1.79 1.89 1xnzA1 LYS 86 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 1xnzA1 LYS 86 HG3 -0.00 0.02 -0.24 -0.04 1.46 1.20 1xnzA1 LYS 86 HD2 0.00 0.05 0.11 -0.04 1.69 1.81 1xnzA1 LYS 86 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1xnzA1 LYS 86 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1xnzA1 LYS 86 HE3 0.00 0.07 -0.07 -0.04 2.99 2.95 1xnzA1 LEU 87 H -0.00 0.22 0.08 -0.55 8.37 8.13 1xnzA1 LEU 87 HA -0.01 0.26 0.78 -0.75 4.35 4.62 1xnzA1 LEU 87 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 1xnzA1 LEU 87 HB3 -0.00 0.07 -0.11 -0.04 1.64 1.55 1xnzA1 LEU 87 HG -0.00 0.02 -0.05 -0.04 1.64 1.57 1xnzA1 LEU 87 HD13 -0.01 0.08 -0.29 -0.04 0.93 0.68 1xnzA1 LEU 87 HD23 -0.00 -0.08 -0.23 -0.04 0.89 0.54 1xnzA1 LEU 88 H -0.01 0.69 0.21 -0.55 8.37 8.71 1xnzA1 LEU 88 HA -0.01 0.03 0.48 -0.75 4.35 4.10 1xnzA1 LEU 88 HB2 -0.01 0.08 -0.03 -0.04 1.64 1.64 1xnzA1 LEU 88 HB3 -0.01 -0.01 -0.13 -0.04 1.64 1.45 1xnzA1 LEU 88 HG -0.03 0.11 -0.08 -0.04 1.64 1.60 1xnzA1 LEU 88 HD13 -0.05 0.02 -0.18 -0.04 0.93 0.67 1xnzA1 LEU 88 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 1xnzA1 LYS 89 H 0.00 0.20 0.16 -0.55 8.42 8.22 1xnzA1 LYS 89 HA 0.00 0.10 0.82 -0.75 4.32 4.49 1xnzA1 LYS 89 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1xnzA1 LYS 89 HB3 0.00 0.08 -0.15 -0.04 1.79 1.68 1xnzA1 LYS 89 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1xnzA1 LYS 89 HG3 0.00 0.12 -0.20 -0.04 1.46 1.34 1xnzA1 LYS 89 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1xnzA1 LYS 89 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1xnzA1 LYS 89 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1xnzA1 LYS 89 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1xnzA1 ASP 90 H 0.00 0.12 0.12 -0.55 8.40 8.10 1xnzA1 ASP 90 HA 0.01 0.04 0.28 -0.75 4.63 4.20 1xnzA1 ASP 90 HB2 0.00 -0.01 0.17 -0.04 2.71 2.84 1xnzA1 ASP 90 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 1xnzA1 GLY 91 H 0.01 0.81 0.26 -0.55 8.43 8.96 1xnzA1 GLY 91 HA2 0.01 0.15 0.42 -0.51 4.01 4.09 1xnzA1 GLY 91 HA3 0.01 0.03 0.65 -0.51 4.01 4.19 1xnzA1 ASP 92 H 0.01 0.50 -0.22 -0.55 8.40 8.14 1xnzA1 ASP 92 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1xnzA1 ASP 92 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1xnzA1 ASP 92 HB3 0.01 0.02 -0.06 -0.04 2.70 2.62 1xnzA1 ILE 93 H 0.00 0.10 0.35 -0.55 8.25 8.16 1xnzA1 ILE 93 HA 0.03 0.28 1.01 -0.75 4.18 4.75 1xnzA1 ILE 93 HB -0.01 0.05 0.10 -0.04 1.89 1.99 1xnzA1 ILE 93 HG12 -0.02 -0.16 0.29 -0.04 1.49 1.57 1xnzA1 ILE 93 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 1xnzA1 ILE 93 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1xnzA1 ILE 93 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.78 1xnzA1 VAL 94 H 0.06 0.71 0.38 -0.55 8.24 8.84 1xnzA1 VAL 94 HA 0.01 0.30 1.19 -0.75 4.13 4.88 1xnzA1 VAL 94 HB 0.07 0.01 -0.02 -0.04 2.12 2.14 1xnzA1 VAL 94 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 1xnzA1 VAL 94 HG23 0.01 -0.01 -0.37 -0.04 0.95 0.54 1xnzA1 ASN 95 H 0.01 0.70 0.36 -0.55 8.53 9.05 1xnzA1 ASN 95 HA -0.02 0.41 1.14 -0.75 4.76 5.54 1xnzA1 ASN 95 HB2 -0.10 -0.01 0.04 -0.04 2.88 2.77 1xnzA1 ASN 95 HB3 -0.03 -0.06 0.13 -0.04 2.79 2.79 1xnzA1 ASN 95 HD21 -0.12 -0.13 -0.34 -0.04 7.03 6.41 1xnzA1 ASN 95 HD22 -0.21 0.27 -0.10 -0.04 7.74 7.65 1xnzA1 ILE 96 H 0.13 0.51 0.31 -0.55 8.25 8.65 1xnzA1 ILE 96 HA 0.05 0.26 1.03 -0.75 4.18 4.76 1xnzA1 ILE 96 HB 0.29 0.01 0.13 -0.04 1.89 2.27 1xnzA1 ILE 96 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 1xnzA1 ILE 96 HG13 0.05 -0.02 -0.33 -0.04 1.21 0.87 1xnzA1 ILE 96 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1xnzA1 ILE 96 HD13 -0.31 0.00 -0.14 -0.04 0.88 0.39 1xnzA1 ASP 97 H 0.03 0.72 0.27 -0.55 8.40 8.88 1xnzA1 ASP 97 HA 0.03 0.21 1.04 -0.75 4.63 5.16 1xnzA1 ASP 97 HB2 0.02 -0.02 -0.09 -0.04 2.71 2.58 1xnzA1 ASP 97 HB3 0.02 -0.12 0.11 -0.04 2.70 2.67 1xnzA1 VAL 98 H 0.04 0.87 0.41 -0.55 8.24 9.01 1xnzA1 VAL 98 HA 0.02 0.12 1.08 -0.75 4.13 4.59 1xnzA1 VAL 98 HB 0.04 0.10 0.12 -0.04 2.12 2.33 1xnzA1 VAL 98 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1xnzA1 VAL 98 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1xnzA1 THR 99 H -0.04 0.24 0.20 -0.55 8.28 8.13 1xnzA1 THR 99 HA -0.07 0.51 0.98 -0.75 4.39 5.05 1xnzA1 THR 99 HB -0.37 -0.12 0.09 -0.04 4.32 3.88 1xnzA1 THR 99 HG23 -0.83 0.01 -0.17 -0.04 1.22 0.18 1xnzA1 VAL 100 H -0.07 0.48 0.32 -0.55 8.24 8.42 1xnzA1 VAL 100 HA -0.11 0.22 1.13 -0.75 4.13 4.62 1xnzA1 VAL 100 HB -0.06 0.04 -0.01 -0.04 2.12 2.05 1xnzA1 VAL 100 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1xnzA1 VAL 100 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.86 1xnzA1 ILE 101 H -0.15 0.64 0.35 -0.55 8.25 8.55 1xnzA1 ILE 101 HA -0.35 0.37 0.84 -0.75 4.18 4.29 1xnzA1 ILE 101 HB -0.20 -0.04 0.03 -0.04 1.89 1.65 1xnzA1 ILE 101 HG12 -1.13 0.04 -0.29 -0.04 1.49 0.08 1xnzA1 ILE 101 HG13 -0.31 -0.03 -0.25 -0.04 1.21 0.58 1xnzA1 ILE 101 HG23 -0.34 -0.03 -0.30 -0.04 0.93 0.22 1xnzA1 ILE 101 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.58 1xnzA1 LYS 102 H -0.06 0.75 0.19 -0.55 8.42 8.75 1xnzA1 LYS 102 HA -0.03 0.14 0.82 -0.75 4.32 4.50 1xnzA1 LYS 102 HB2 -0.02 0.02 -0.15 -0.04 1.87 1.67 1xnzA1 LYS 102 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1xnzA1 LYS 102 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1xnzA1 LYS 102 HG3 0.01 -0.05 -0.20 -0.04 1.46 1.19 1xnzA1 LYS 102 HD2 0.00 -0.16 0.19 -0.04 1.69 1.68 1xnzA1 LYS 102 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.72 1xnzA1 LYS 102 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1xnzA1 LYS 102 HE3 0.01 -0.13 0.01 -0.04 2.99 2.84 1xnzA1 ASP 103 H 0.00 0.23 0.13 -0.55 8.40 8.23 1xnzA1 ASP 103 HA 0.04 0.05 0.35 -0.75 4.63 4.31 1xnzA1 ASP 103 HB2 0.04 0.02 -0.09 -0.04 2.71 2.64 1xnzA1 ASP 103 HB3 0.11 0.16 0.09 -0.04 2.70 3.01 1xnzA1 GLY 104 H -0.03 0.05 -0.31 -0.55 8.43 7.59 1xnzA1 GLY 104 HA2 -0.12 0.01 0.24 -0.51 4.01 3.63 1xnzA1 GLY 104 HA3 -0.12 0.08 0.42 -0.51 4.01 3.88 1xnzA1 PHE 105 H 0.15 0.47 -0.45 -0.55 8.34 7.96 1xnzA1 PHE 105 HA 0.09 0.30 0.91 -0.75 4.62 5.16 1xnzA1 PHE 105 HB2 -0.00 0.10 -0.13 -0.04 3.15 3.08 1xnzA1 PHE 105 HB3 0.04 0.03 -0.12 -0.04 3.06 2.97 1xnzA1 PHE 105 HD2 0.03 0.14 -0.09 -0.04 7.28 7.32 1xnzA1 PHE 105 HE2 0.03 -0.03 0.01 -0.04 7.38 7.34 1xnzA1 PHE 105 HZ 0.03 -0.07 0.01 -0.04 7.32 7.24 1xnzA1 HIS 106 H 0.34 0.44 0.19 -0.55 8.41 8.83 1xnzA1 HIS 106 HA -0.04 0.36 0.98 -0.75 4.63 5.18 1xnzA1 HIS 106 HB2 0.02 0.00 0.03 -0.04 3.26 3.27 1xnzA1 HIS 106 HB3 -0.15 -0.04 -0.11 -0.04 3.20 2.85 1xnzA1 HIS 106 HD2 -0.60 -0.05 -0.18 -0.04 6.97 6.10 1xnzA1 HIS 106 HE1 -0.06 0.30 -0.22 -0.04 7.75 7.72 1xnzA1 GLY 107 H -0.01 0.56 0.29 -0.55 8.43 8.72 1xnzA1 GLY 107 HA2 0.06 0.12 0.70 -0.51 4.01 4.37 1xnzA1 GLY 107 HA3 0.03 0.12 -0.07 -0.51 4.01 3.59 1xnzA1 ASP 108 H 0.07 0.19 0.06 -0.55 8.40 8.17 1xnzA1 ASP 108 HA 0.05 0.33 1.15 -0.75 4.63 5.40 1xnzA1 ASP 108 HB2 0.14 -0.01 -0.18 -0.04 2.71 2.63 1xnzA1 ASP 108 HB3 0.13 -0.02 0.02 -0.04 2.70 2.79 1xnzA1 THR 109 H 0.06 0.73 0.35 -0.55 8.28 8.86 1xnzA1 THR 109 HA 0.04 0.06 0.49 -0.75 4.39 4.23 1xnzA1 THR 109 HB 0.10 -0.05 -0.23 -0.04 4.32 4.10 1xnzA1 THR 109 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.96 1xnzA1 SER 110 H -0.06 0.46 0.42 -0.55 8.46 8.73 1xnzA1 SER 110 HA -0.01 0.31 0.99 -0.75 4.49 5.02 1xnzA1 SER 110 HB2 -0.03 0.06 -0.10 -0.04 3.95 3.84 1xnzA1 SER 110 HB3 0.01 -0.08 -0.22 -0.04 3.93 3.60 1xnzA1 LYS 111 H -0.12 0.43 0.39 -0.55 8.42 8.57 1xnzA1 LYS 111 HA -0.60 0.08 0.82 -0.75 4.32 3.87 1xnzA1 LYS 111 HB2 -0.27 0.02 0.18 -0.04 1.87 1.76 1xnzA1 LYS 111 HB3 -0.15 0.05 -0.09 -0.04 1.79 1.56 1xnzA1 LYS 111 HG2 -0.17 -0.04 -0.02 -0.04 1.46 1.19 1xnzA1 LYS 111 HG3 -0.87 0.01 -0.29 -0.04 1.46 0.27 1xnzA1 LYS 111 HD2 -0.19 -0.05 -0.07 -0.04 1.69 1.35 1xnzA1 LYS 111 HD3 -0.45 0.03 -0.08 -0.04 1.68 1.13 1xnzA1 LYS 111 HE2 -1.23 0.13 -0.11 -0.04 2.99 1.74 1xnzA1 LYS 111 HE3 -0.31 -0.01 0.02 -0.04 2.99 2.64 1xnzA1 MET 112 H -1.23 0.12 0.25 -0.55 8.47 7.07 1xnzA1 MET 112 HA -0.24 0.26 0.93 -0.75 4.52 4.72 1xnzA1 MET 112 HB2 -0.29 -0.03 0.10 -0.04 2.15 1.89 1xnzA1 MET 112 HB3 -0.14 -0.02 -0.01 -0.04 2.03 1.83 1xnzA1 MET 112 HG2 -1.01 0.14 -0.00 -0.04 2.63 1.72 1xnzA1 MET 112 HG3 -0.15 -0.06 0.00 -0.04 2.56 2.31 1xnzA1 MET 112 HE3 -0.06 0.03 -0.10 -0.04 2.10 1.93 1xnzA1 PHE 113 H 0.12 0.65 0.44 -0.55 8.34 9.00 1xnzA1 PHE 113 HA -0.01 0.17 0.89 -0.75 4.62 4.91 1xnzA1 PHE 113 HB2 -0.03 -0.08 0.08 -0.04 3.15 3.08 1xnzA1 PHE 113 HB3 -0.01 0.10 -0.04 -0.04 3.06 3.07 1xnzA1 PHE 113 HD2 -0.03 0.09 -0.02 -0.04 7.28 7.28 1xnzA1 PHE 113 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1xnzA1 PHE 113 HZ -0.01 0.07 -0.00 -0.04 7.32 7.34 1xnzA1 ILE 114 H 0.10 0.23 0.13 -0.55 8.25 8.16 1xnzA1 ILE 114 HA 0.05 0.19 1.01 -0.75 4.18 4.69 1xnzA1 ILE 114 HB 0.05 0.02 0.10 -0.04 1.89 2.01 1xnzA1 ILE 114 HG12 0.03 0.00 -0.13 -0.04 1.49 1.36 1xnzA1 ILE 114 HG13 0.04 -0.02 -0.16 -0.04 1.21 1.02 1xnzA1 ILE 114 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 1xnzA1 ILE 114 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1xnzA1 VAL 115 H 0.04 0.78 0.13 -0.55 8.24 8.64 1xnzA1 VAL 115 HA 0.04 0.20 0.66 -0.75 4.13 4.27 1xnzA1 VAL 115 HB 0.02 0.00 0.03 -0.04 2.12 2.13 1xnzA1 VAL 115 HG13 0.00 -0.05 -0.46 -0.04 0.97 0.42 1xnzA1 VAL 115 HG23 0.02 0.03 -0.29 -0.04 0.95 0.66 1xnzA1 GLY 116 H 0.02 0.21 0.15 -0.55 8.43 8.27 1xnzA1 GLY 116 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1xnzA1 GLY 116 HA3 0.01 -0.10 0.44 -0.51 4.01 3.85 1xnzA1 LYS 117 H 0.01 0.02 0.19 -0.55 8.42 8.09 1xnzA1 LYS 117 HA 0.01 0.12 0.47 -0.75 4.32 4.17 1xnzA1 LYS 117 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 1xnzA1 LYS 117 HB3 0.01 -0.06 0.15 -0.04 1.79 1.84 1xnzA1 LYS 117 HG2 0.01 0.17 -0.22 -0.04 1.46 1.39 1xnzA1 LYS 117 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1xnzA1 LYS 117 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1xnzA1 LYS 117 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1xnzA1 LYS 117 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1xnzA1 LYS 117 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1xnzA1 PRO 118 HA 0.02 0.08 0.48 -0.51 4.44 4.50 1xnzA1 PRO 118 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.17 1xnzA1 PRO 118 HB3 0.02 0.07 0.03 -0.04 2.02 2.11 1xnzA1 PRO 118 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 1xnzA1 PRO 118 HG3 0.02 0.05 0.04 -0.04 2.03 2.11 1xnzA1 PRO 118 HD2 0.02 -0.00 0.23 -0.04 3.68 3.89 1xnzA1 PRO 118 HD3 0.02 0.34 0.22 -0.04 3.65 4.19 1xnzA1 THR 119 H 0.01 0.18 0.23 -0.55 8.28 8.16 1xnzA1 THR 119 HA 0.01 0.20 0.78 -0.75 4.39 4.63 1xnzA1 THR 119 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1xnzA1 THR 119 HG23 0.01 0.06 0.08 -0.04 1.22 1.34 1xnzA1 ILE 120 H 0.02 0.24 0.15 -0.55 8.25 8.10 1xnzA1 ILE 120 HA 0.02 0.10 0.34 -0.75 4.18 3.90 1xnzA1 ILE 120 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 1xnzA1 ILE 120 HG12 0.02 0.05 0.05 -0.04 1.49 1.56 1xnzA1 ILE 120 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1xnzA1 ILE 120 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1xnzA1 ILE 120 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 1xnzA1 MET 121 H 0.03 0.08 -0.21 -0.55 8.47 7.82 1xnzA1 MET 121 HA 0.06 0.14 0.42 -0.75 4.52 4.39 1xnzA1 MET 121 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 1xnzA1 MET 121 HB3 0.01 0.02 -0.02 -0.04 2.03 2.00 1xnzA1 MET 121 HG2 0.06 0.04 0.04 -0.04 2.63 2.74 1xnzA1 MET 121 HG3 0.04 0.02 0.01 -0.04 2.56 2.59 1xnzA1 MET 121 HE3 0.29 0.02 0.03 -0.04 2.10 2.39 1xnzA1 GLY 122 H 0.01 0.06 -0.18 -0.55 8.43 7.78 1xnzA1 GLY 122 HA2 -0.02 0.03 0.40 -0.51 4.01 3.92 1xnzA1 GLY 122 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1xnzA1 GLU 123 H 0.02 0.60 -0.12 -0.55 8.60 8.56 1xnzA1 GLU 123 HA 0.03 0.02 0.36 -0.75 4.29 3.95 1xnzA1 GLU 123 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 1xnzA1 GLU 123 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1xnzA1 GLU 123 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1xnzA1 GLU 123 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 1xnzA1 ARG 124 H 0.05 0.61 -0.15 -0.55 8.46 8.42 1xnzA1 ARG 124 HA 0.08 0.00 0.40 -0.75 4.34 4.07 1xnzA1 ARG 124 HB2 0.08 0.01 0.13 -0.04 1.90 2.08 1xnzA1 ARG 124 HB3 0.13 0.05 0.22 -0.04 1.80 2.16 1xnzA1 ARG 124 HG2 0.35 0.01 -0.24 -0.04 1.67 1.76 1xnzA1 ARG 124 HG3 0.10 -0.03 0.02 -0.04 1.67 1.71 1xnzA1 ARG 124 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.19 1xnzA1 ARG 124 HD3 0.18 -0.05 0.01 -0.04 3.22 3.31 1xnzA1 LEU 125 H 0.03 0.69 -0.04 -0.55 8.37 8.50 1xnzA1 LEU 125 HA -0.13 0.05 0.32 -0.75 4.35 3.83 1xnzA1 LEU 125 HB2 -0.34 0.01 0.04 -0.04 1.64 1.31 1xnzA1 LEU 125 HB3 -0.12 0.05 0.09 -0.04 1.64 1.62 1xnzA1 LEU 125 HG -0.17 -0.03 -0.35 -0.04 1.64 1.04 1xnzA1 LEU 125 HD13 -0.76 0.02 -0.21 -0.04 0.93 -0.06 1xnzA1 LEU 125 HD23 -0.19 -0.02 -0.32 -0.04 0.89 0.32 1xnzA1 CYS 126 H 0.02 0.60 -0.16 -0.55 8.50 8.41 1xnzA1 CYS 126 HA 0.15 -0.02 0.37 -0.75 4.58 4.33 1xnzA1 CYS 126 HB2 0.07 0.11 0.12 -0.04 2.97 3.22 1xnzA1 CYS 126 HB3 0.20 -0.04 -0.03 -0.04 2.97 3.06 1xnzA1 ARG 127 H 0.05 0.66 -0.11 -0.55 8.46 8.51 1xnzA1 ARG 127 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1xnzA1 ARG 127 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 1xnzA1 ARG 127 HB3 0.05 0.09 0.19 -0.04 1.80 2.09 1xnzA1 ARG 127 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.44 1xnzA1 ARG 127 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 1xnzA1 ARG 127 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1xnzA1 ARG 127 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1xnzA1 ILE 128 H 0.12 0.78 -0.06 -0.55 8.25 8.54 1xnzA1 ILE 128 HA 0.22 0.00 0.37 -0.75 4.18 4.02 1xnzA1 ILE 128 HB 0.34 0.08 0.09 -0.04 1.89 2.37 1xnzA1 ILE 128 HG12 0.16 0.15 0.08 -0.04 1.49 1.84 1xnzA1 ILE 128 HG13 0.13 0.00 -0.03 -0.04 1.21 1.27 1xnzA1 ILE 128 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.82 1xnzA1 ILE 128 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1xnzA1 THR 129 H 0.09 0.66 -0.20 -0.55 8.28 8.28 1xnzA1 THR 129 HA 0.11 0.01 0.34 -0.75 4.39 4.10 1xnzA1 THR 129 HB 0.18 0.06 0.05 -0.04 4.32 4.57 1xnzA1 THR 129 HG23 0.13 -0.04 -0.35 -0.04 1.22 0.92 1xnzA1 GLN 130 H -0.24 0.70 -0.13 -0.55 8.47 8.26 1xnzA1 GLN 130 HA -0.70 -0.01 0.43 -0.75 4.36 3.32 1xnzA1 GLN 130 HB2 -1.77 0.03 0.12 -0.04 2.15 0.49 1xnzA1 GLN 130 HB3 -0.64 0.14 0.14 -0.04 2.02 1.62 1xnzA1 GLN 130 HG2 -1.63 -0.04 -0.13 -0.04 2.40 0.56 1xnzA1 GLN 130 HG3 -1.18 -0.05 0.06 -0.04 2.39 1.18 1xnzA1 GLN 130 HE21 -0.08 0.05 -0.00 -0.04 6.97 6.90 1xnzA1 GLN 130 HE22 -0.30 -0.02 0.03 -0.04 7.69 7.35 1xnzA1 GLU 131 H -0.15 0.67 -0.16 -0.55 8.60 8.41 1xnzA1 GLU 131 HA -0.18 -0.02 0.44 -0.75 4.29 3.78 1xnzA1 GLU 131 HB2 0.21 0.11 0.14 -0.04 2.09 2.52 1xnzA1 GLU 131 HB3 -0.07 -0.07 0.02 -0.04 1.99 1.83 1xnzA1 GLU 131 HG2 -0.05 0.27 0.07 -0.04 2.34 2.60 1xnzA1 GLU 131 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 1xnzA1 SER 132 H 0.06 0.52 -0.34 -0.55 8.46 8.16 1xnzA1 SER 132 HA -0.16 0.01 0.44 -0.75 4.49 4.03 1xnzA1 SER 132 HB2 0.20 -0.07 0.08 -0.04 3.95 4.13 1xnzA1 SER 132 HB3 0.36 0.08 0.08 -0.04 3.93 4.41 1xnzA1 LEU 133 H -0.07 0.43 -0.22 -0.55 8.37 7.97 1xnzA1 LEU 133 HA 0.07 0.00 0.46 -0.75 4.35 4.13 1xnzA1 LEU 133 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1xnzA1 LEU 133 HB3 -0.12 0.16 0.20 -0.04 1.64 1.85 1xnzA1 LEU 133 HG 0.27 -0.02 -0.32 -0.04 1.64 1.53 1xnzA1 LEU 133 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.00 1xnzA1 LEU 133 HD23 0.07 0.00 -0.24 -0.04 0.89 0.67 1xnzA1 TYR 134 H -0.02 0.68 -0.05 -0.55 8.29 8.35 1xnzA1 TYR 134 HA -0.02 -0.01 0.35 -0.75 4.56 4.13 1xnzA1 TYR 134 HB2 -0.09 0.07 0.16 -0.04 3.06 3.16 1xnzA1 TYR 134 HB3 -0.06 -0.02 -0.05 -0.04 2.98 2.81 1xnzA1 TYR 134 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.95 1xnzA1 TYR 134 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 1xnzA1 LEU 135 H -0.05 0.72 -0.15 -0.55 8.37 8.34 1xnzA1 LEU 135 HA -0.04 0.01 0.37 -0.75 4.35 3.94 1xnzA1 LEU 135 HB2 -0.16 -0.06 0.02 -0.04 1.64 1.40 1xnzA1 LEU 135 HB3 -0.33 0.09 0.11 -0.04 1.64 1.46 1xnzA1 LEU 135 HG -0.12 0.26 0.11 -0.04 1.64 1.85 1xnzA1 LEU 135 HD13 -0.02 -0.03 -0.44 -0.04 0.93 0.40 1xnzA1 LEU 135 HD23 -0.61 -0.00 -0.04 -0.04 0.89 0.19 1xnzA1 ALA 136 H 0.03 0.41 -0.43 -0.55 8.40 7.86 1xnzA1 ALA 136 HA 0.05 -0.01 0.37 -0.75 4.34 4.00 1xnzA1 ALA 136 HB3 0.11 0.03 0.08 -0.04 1.41 1.60 1xnzA1 LEU 137 H 0.09 0.57 -0.12 -0.55 8.37 8.37 1xnzA1 LEU 137 HA 0.06 -0.04 0.35 -0.75 4.35 3.97 1xnzA1 LEU 137 HB2 0.03 0.13 0.12 -0.04 1.64 1.88 1xnzA1 LEU 137 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 1xnzA1 LEU 137 HG 0.13 0.27 0.01 -0.04 1.64 2.01 1xnzA1 LEU 137 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.90 1xnzA1 LEU 137 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.77 1xnzA1 ARG 138 H 0.03 0.53 -0.27 -0.55 8.46 8.20 1xnzA1 ARG 138 HA 0.08 0.02 0.34 -0.75 4.34 4.04 1xnzA1 ARG 138 HB2 0.02 0.12 0.07 -0.04 1.90 2.08 1xnzA1 ARG 138 HB3 0.08 -0.07 0.04 -0.04 1.80 1.81 1xnzA1 ARG 138 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.55 1xnzA1 ARG 138 HG3 -0.03 0.18 0.01 -0.04 1.67 1.79 1xnzA1 ARG 138 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1xnzA1 ARG 138 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1xnzA1 MET 139 H 0.05 0.34 -0.63 -0.55 8.47 7.68 1xnzA1 MET 139 HA -0.05 0.08 0.59 -0.75 4.52 4.38 1xnzA1 MET 139 HB2 0.03 0.15 0.06 -0.04 2.15 2.34 1xnzA1 MET 139 HB3 -0.00 -0.15 -0.01 -0.04 2.03 1.83 1xnzA1 MET 139 HG2 -0.01 -0.07 -0.06 -0.04 2.63 2.45 1xnzA1 MET 139 HG3 0.01 0.31 -0.02 -0.04 2.56 2.82 1xnzA1 MET 139 HE3 0.00 -0.03 -0.17 -0.04 2.10 1.86 1xnzA1 VAL 140 H 0.08 0.35 -0.26 -0.55 8.24 7.85 1xnzA1 VAL 140 HA 0.09 -0.08 0.35 -0.75 4.13 3.73 1xnzA1 VAL 140 HB 0.06 0.14 0.06 -0.04 2.12 2.34 1xnzA1 VAL 140 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.74 1xnzA1 VAL 140 HG23 0.15 0.03 -0.05 -0.04 0.95 1.05 1xnzA1 LYS 141 H 0.05 0.22 0.20 -0.55 8.42 8.34 1xnzA1 LYS 141 HA 0.06 0.15 0.39 -0.75 4.32 4.16 1xnzA1 LYS 141 HB2 0.04 -0.04 -0.11 -0.04 1.87 1.72 1xnzA1 LYS 141 HB3 0.05 0.21 -0.26 -0.04 1.79 1.74 1xnzA1 LYS 141 HG2 -0.11 0.11 -0.20 -0.04 1.46 1.22 1xnzA1 LYS 141 HG3 -0.04 0.10 -0.31 -0.04 1.46 1.17 1xnzA1 LYS 141 HD2 -0.08 -0.03 -0.13 -0.04 1.69 1.40 1xnzA1 LYS 141 HD3 -0.49 0.04 -0.17 -0.04 1.68 1.02 1xnzA1 LYS 141 HE2 -0.16 0.00 -0.08 -0.04 2.99 2.71 1xnzA1 LYS 141 HE3 -0.08 0.02 -0.09 -0.04 2.99 2.80 1xnzA1 PRO 142 HA 0.03 0.04 0.23 -0.51 4.44 4.23 1xnzA1 PRO 142 HB2 0.02 0.03 0.07 -0.04 2.28 2.35 1xnzA1 PRO 142 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1xnzA1 PRO 142 HG2 0.02 0.07 0.16 -0.04 2.03 2.24 1xnzA1 PRO 142 HG3 0.03 -0.05 -0.06 -0.04 2.03 1.90 1xnzA1 PRO 142 HD2 0.03 0.13 0.04 -0.04 3.68 3.85 1xnzA1 PRO 142 HD3 0.04 0.19 0.12 -0.04 3.65 3.97 1xnzA1 GLY 143 H 0.01 0.51 0.22 -0.55 8.43 8.63 1xnzA1 GLY 143 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1xnzA1 GLY 143 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 1xnzA1 ILE 144 H -0.00 0.44 -0.24 -0.55 8.25 7.89 1xnzA1 ILE 144 HA -0.02 0.08 0.66 -0.75 4.18 4.15 1xnzA1 ILE 144 HB -0.03 0.13 0.05 -0.04 1.89 2.00 1xnzA1 ILE 144 HG12 -0.01 0.09 -0.07 -0.04 1.49 1.45 1xnzA1 ILE 144 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.10 1xnzA1 ILE 144 HG23 0.02 0.10 -0.02 -0.04 0.93 0.98 1xnzA1 ILE 144 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.84 1xnzA1 ASN 145 H -0.02 0.14 0.21 -0.55 8.53 8.31 1xnzA1 ASN 145 HA -0.04 0.34 0.88 -0.75 4.76 5.19 1xnzA1 ASN 145 HB2 -0.02 0.13 0.08 -0.04 2.88 3.02 1xnzA1 ASN 145 HB3 -0.03 -0.14 0.12 -0.04 2.79 2.70 1xnzA1 ASN 145 HD21 -0.03 -0.04 -0.11 -0.04 7.03 6.80 1xnzA1 ASN 145 HD22 -0.02 0.10 -0.10 -0.04 7.74 7.67 1xnzA1 LEU 146 H -0.08 0.72 0.35 -0.55 8.37 8.81 1xnzA1 LEU 146 HA -0.07 0.11 0.39 -0.75 4.35 4.03 1xnzA1 LEU 146 HB2 -0.13 -0.09 0.16 -0.04 1.64 1.54 1xnzA1 LEU 146 HB3 -0.15 0.01 0.07 -0.04 1.64 1.53 1xnzA1 LEU 146 HG -0.21 0.09 0.03 -0.04 1.64 1.52 1xnzA1 LEU 146 HD13 -0.31 -0.00 -0.04 -0.04 0.93 0.54 1xnzA1 LEU 146 HD23 -0.34 0.01 -0.06 -0.04 0.89 0.46 1xnzA1 ARG 147 H -0.06 0.06 -0.33 -0.55 8.46 7.58 1xnzA1 ARG 147 HA -0.09 0.08 0.43 -0.75 4.34 4.00 1xnzA1 ARG 147 HB2 -0.06 0.16 0.03 -0.04 1.90 2.00 1xnzA1 ARG 147 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1xnzA1 ARG 147 HG2 -0.03 -0.04 -0.15 -0.04 1.67 1.41 1xnzA1 ARG 147 HG3 -0.06 -0.14 0.14 -0.04 1.67 1.57 1xnzA1 ARG 147 HD2 -0.04 0.32 0.10 -0.04 3.22 3.56 1xnzA1 ARG 147 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1xnzA1 GLU 148 H -0.03 0.26 -0.28 -0.55 8.60 8.00 1xnzA1 GLU 148 HA -0.01 0.04 0.38 -0.75 4.29 3.95 1xnzA1 GLU 148 HB2 -0.01 0.18 0.12 -0.04 2.09 2.33 1xnzA1 GLU 148 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 1xnzA1 GLU 148 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1xnzA1 GLU 148 HG3 -0.02 -0.11 0.11 -0.04 2.34 2.28 1xnzA1 ILE 149 H -0.01 0.26 -0.21 -0.55 8.25 7.74 1xnzA1 ILE 149 HA 0.03 0.08 0.40 -0.75 4.18 3.94 1xnzA1 ILE 149 HB 0.01 0.06 0.11 -0.04 1.89 2.02 1xnzA1 ILE 149 HG12 0.03 0.04 -0.09 -0.04 1.49 1.43 1xnzA1 ILE 149 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 1xnzA1 ILE 149 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 1xnzA1 ILE 149 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 1xnzA1 GLY 150 H -0.03 0.65 -0.07 -0.55 8.43 8.44 1xnzA1 GLY 150 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1xnzA1 GLY 150 HA3 -0.06 0.14 0.13 -0.51 4.01 3.71 1xnzA1 ALA 151 H 0.00 0.59 -0.36 -0.55 8.40 8.09 1xnzA1 ALA 151 HA 0.06 -0.13 0.31 -0.75 4.34 3.82 1xnzA1 ALA 151 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1xnzA1 ALA 152 H 0.04 0.54 -0.27 -0.55 8.40 8.17 1xnzA1 ALA 152 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 1xnzA1 ALA 152 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 1xnzA1 ILE 153 H 0.10 0.56 -0.20 -0.55 8.25 8.16 1xnzA1 ILE 153 HA 0.14 0.02 0.42 -0.75 4.18 4.00 1xnzA1 ILE 153 HB 0.17 0.13 0.13 -0.04 1.89 2.28 1xnzA1 ILE 153 HG12 0.11 0.12 0.05 -0.04 1.49 1.73 1xnzA1 ILE 153 HG13 0.11 0.20 0.08 -0.04 1.21 1.56 1xnzA1 ILE 153 HG23 0.18 -0.04 -0.10 -0.04 0.93 0.93 1xnzA1 ILE 153 HD13 0.24 -0.04 -0.03 -0.04 0.88 1.00 1xnzA1 GLN 154 H 0.15 0.55 -0.11 -0.55 8.47 8.52 1xnzA1 GLN 154 HA 0.15 -0.01 0.42 -0.75 4.36 4.17 1xnzA1 GLN 154 HB2 0.20 0.07 0.31 -0.04 2.15 2.70 1xnzA1 GLN 154 HB3 0.13 0.06 0.23 -0.04 2.02 2.40 1xnzA1 GLN 154 HG2 0.09 0.04 -0.25 -0.04 2.40 2.25 1xnzA1 GLN 154 HG3 0.11 -0.04 0.07 -0.04 2.39 2.48 1xnzA1 GLN 154 HE21 0.09 0.01 0.04 -0.04 6.97 7.07 1xnzA1 GLN 154 HE22 0.06 0.01 0.04 -0.04 7.69 7.75 1xnzA1 LYS 155 H 0.11 0.67 -0.10 -0.55 8.42 8.54 1xnzA1 LYS 155 HA 0.06 -0.03 0.37 -0.75 4.32 3.97 1xnzA1 LYS 155 HB2 0.07 -0.01 0.10 -0.04 1.87 2.00 1xnzA1 LYS 155 HB3 0.10 0.11 0.13 -0.04 1.79 2.09 1xnzA1 LYS 155 HG2 0.08 0.02 -0.22 -0.04 1.46 1.29 1xnzA1 LYS 155 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 1xnzA1 LYS 155 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.63 1xnzA1 LYS 155 HD3 0.06 0.02 -0.04 -0.04 1.68 1.69 1xnzA1 LYS 155 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 1xnzA1 LYS 155 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xnzA1 PHE 156 H 0.24 0.56 -0.22 -0.55 8.34 8.37 1xnzA1 PHE 156 HA 0.02 -0.00 0.40 -0.75 4.62 4.28 1xnzA1 PHE 156 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 1xnzA1 PHE 156 HB3 0.05 0.13 0.20 -0.04 3.06 3.40 1xnzA1 PHE 156 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.20 1xnzA1 PHE 156 HE2 0.02 0.07 -0.05 -0.04 7.38 7.37 1xnzA1 PHE 156 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.19 1xnzA1 VAL 157 H 0.22 0.70 0.00 -0.55 8.24 8.61 1xnzA1 VAL 157 HA -0.03 -0.01 0.31 -0.75 4.13 3.65 1xnzA1 VAL 157 HB 0.13 0.06 0.04 -0.04 2.12 2.31 1xnzA1 VAL 157 HG13 0.18 0.00 -0.46 -0.04 0.97 0.65 1xnzA1 VAL 157 HG23 0.22 0.04 -0.04 -0.04 0.95 1.13 1xnzA1 GLU 158 H 0.04 0.77 -0.11 -0.55 8.60 8.75 1xnzA1 GLU 158 HA -0.01 0.36 0.51 -0.75 4.29 4.40 1xnzA1 GLU 158 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1xnzA1 GLU 158 HB3 0.00 -0.08 0.08 -0.04 1.99 1.94 1xnzA1 GLU 158 HG2 0.04 0.05 0.11 -0.04 2.34 2.50 1xnzA1 GLU 158 HG3 0.06 0.22 0.12 -0.04 2.34 2.70 1xnzA1 ALA 159 H -0.08 0.50 -0.27 -0.55 8.40 8.01 1xnzA1 ALA 159 HA -0.08 -0.02 0.47 -0.75 4.34 3.95 1xnzA1 ALA 159 HB3 -0.10 0.02 0.14 -0.04 1.41 1.43 1xnzA1 GLU 160 H -0.29 0.35 -0.52 -0.55 8.60 7.60 1xnzA1 GLU 160 HA -0.37 0.06 0.63 -0.75 4.29 3.86 1xnzA1 GLU 160 HB2 -0.50 0.20 0.13 -0.04 2.09 1.89 1xnzA1 GLU 160 HB3 -0.95 -0.10 0.08 -0.04 1.99 0.98 1xnzA1 GLU 160 HG2 -0.76 0.17 -0.03 -0.04 2.34 1.69 1xnzA1 GLU 160 HG3 -0.43 -0.10 -0.02 -0.04 2.34 1.75 1xnzA1 GLY 161 H -0.22 0.43 -0.40 -0.55 8.43 7.69 1xnzA1 GLY 161 HA2 -0.11 0.00 0.33 -0.51 4.01 3.72 1xnzA1 GLY 161 HA3 -0.22 0.04 0.68 -0.51 4.01 4.00 1xnzA1 PHE 162 H -0.19 0.26 -0.05 -0.55 8.34 7.82 1xnzA1 PHE 162 HA -0.02 0.33 0.81 -0.75 4.62 4.99 1xnzA1 PHE 162 HB2 -0.03 -0.01 -0.07 -0.04 3.15 3.00 1xnzA1 PHE 162 HB3 -0.01 0.08 0.05 -0.04 3.06 3.14 1xnzA1 PHE 162 HD2 -0.03 0.16 -0.11 -0.04 7.28 7.26 1xnzA1 PHE 162 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.19 1xnzA1 PHE 162 HZ -0.02 -0.11 -0.11 -0.04 7.32 7.04 1xnzA1 SER 163 H 0.14 0.60 0.24 -0.55 8.46 8.90 1xnzA1 SER 163 HA 0.07 0.15 0.84 -0.75 4.49 4.79 1xnzA1 SER 163 HB2 0.03 -0.13 0.02 -0.04 3.95 3.82 1xnzA1 SER 163 HB3 0.05 0.08 -0.12 -0.04 3.93 3.90 1xnzA1 VAL 164 H 0.04 0.15 0.15 -0.55 8.24 8.03 1xnzA1 VAL 164 HA 0.07 0.29 1.03 -0.75 4.13 4.77 1xnzA1 VAL 164 HB 0.09 -0.09 0.08 -0.04 2.12 2.15 1xnzA1 VAL 164 HG13 0.21 0.10 -0.13 -0.04 0.97 1.11 1xnzA1 VAL 164 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 1xnzA1 VAL 165 H 0.07 0.69 0.31 -0.55 8.24 8.75 1xnzA1 VAL 165 HA 0.01 0.05 0.51 -0.75 4.13 3.96 1xnzA1 VAL 165 HB 0.12 0.03 0.14 -0.04 2.12 2.37 1xnzA1 VAL 165 HG13 0.17 -0.05 -0.12 -0.04 0.97 0.94 1xnzA1 VAL 165 HG23 0.04 0.05 -0.12 -0.04 0.95 0.89 1xnzA1 ARG 166 H -0.06 0.09 0.20 -0.55 8.46 8.14 1xnzA1 ARG 166 HA -0.10 0.21 0.67 -0.75 4.34 4.37 1xnzA1 ARG 166 HB2 -0.17 -0.03 0.02 -0.04 1.90 1.68 1xnzA1 ARG 166 HB3 -0.40 -0.00 0.03 -0.04 1.80 1.39 1xnzA1 ARG 166 HG2 -0.21 0.01 0.09 -0.04 1.67 1.51 1xnzA1 ARG 166 HG3 -0.36 -0.03 0.01 -0.04 1.67 1.25 1xnzA1 ARG 166 HD2 -1.78 -0.06 -0.09 -0.04 3.22 1.25 1xnzA1 ARG 166 HD3 -0.42 0.05 -0.48 -0.04 3.22 2.33 1xnzA1 GLU 167 H -0.06 0.02 -0.01 -0.55 8.60 8.00 1xnzA1 GLU 167 HA -0.20 0.09 0.34 -0.75 4.29 3.77 1xnzA1 GLU 167 HB2 -0.29 -0.03 -0.00 -0.04 2.09 1.72 1xnzA1 GLU 167 HB3 -0.81 0.05 -0.04 -0.04 1.99 1.16 1xnzA1 GLU 167 HG2 -0.15 0.03 -0.02 -0.04 2.34 2.15 1xnzA1 GLU 167 HG3 -0.16 0.03 -0.00 -0.04 2.34 2.17 1xnzA1 TYR 168 H 0.12 0.10 -0.46 -0.55 8.29 7.49 1xnzA1 TYR 168 HA 0.09 0.22 0.91 -0.75 4.56 5.03 1xnzA1 TYR 168 HB2 0.09 -0.01 -0.12 -0.04 3.06 2.97 1xnzA1 TYR 168 HB3 0.12 0.06 -0.04 -0.04 2.98 3.08 1xnzA1 TYR 168 HD2 0.04 0.00 -0.14 -0.04 7.15 7.01 1xnzA1 TYR 168 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 1xnzA1 CYS 169 H 0.29 0.27 0.13 -0.55 8.50 8.64 1xnzA1 CYS 169 HA 0.20 0.11 0.73 -0.75 4.58 4.86 1xnzA1 CYS 169 HB2 -0.06 -0.04 -0.39 -0.04 2.97 2.44 1xnzA1 CYS 169 HB3 0.06 0.02 -0.36 -0.04 2.97 2.65 1xnzA1 GLY 170 H -0.17 0.72 0.25 -0.55 8.43 8.68 1xnzA1 GLY 170 HA2 0.21 0.06 0.42 -0.51 4.01 4.19 1xnzA1 GLY 170 HA3 0.13 0.18 0.31 -0.51 4.01 4.12 1xnzA1 HIS 171 H -0.27 0.12 0.28 -0.55 8.41 8.00 1xnzA1 HIS 171 HA 0.06 0.25 0.86 -0.75 4.63 5.04 1xnzA1 HIS 171 HB2 0.08 0.14 0.13 -0.04 3.26 3.57 1xnzA1 HIS 171 HB3 0.14 0.03 -0.23 -0.04 3.20 3.10 1xnzA1 HIS 171 HD2 0.11 0.12 -0.10 -0.04 6.97 7.06 1xnzA1 HIS 171 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 1xnzA1 GLY 172 H 0.15 0.51 0.13 -0.55 8.43 8.67 1xnzA1 GLY 172 HA2 0.20 0.08 0.70 -0.51 4.01 4.48 1xnzA1 GLY 172 HA3 0.13 0.24 0.05 -0.51 4.01 3.93 1xnzA1 ILE 173 H 0.15 0.58 0.38 -0.55 8.25 8.82 1xnzA1 ILE 173 HA 0.14 0.20 0.60 -0.75 4.18 4.37 1xnzA1 ILE 173 HB 0.20 0.13 -0.21 -0.04 1.89 1.96 1xnzA1 ILE 173 HG12 0.16 0.00 -0.10 -0.04 1.49 1.51 1xnzA1 ILE 173 HG13 0.10 0.18 0.18 -0.04 1.21 1.63 1xnzA1 ILE 173 HG23 0.09 -0.04 -0.20 -0.04 0.93 0.74 1xnzA1 ILE 173 HD13 0.19 -0.06 -0.18 -0.04 0.88 0.79 1xnzA1 GLY 174 H 0.07 0.65 0.10 -0.55 8.43 8.70 1xnzA1 GLY 174 HA2 0.34 0.09 0.43 -0.51 4.01 4.36 1xnzA1 GLY 174 HA3 0.20 -0.03 0.53 -0.51 4.01 4.20 1xnzA1 ARG 175 H -0.06 0.13 0.16 -0.55 8.46 8.14 1xnzA1 ARG 175 HA -0.32 0.52 0.70 -0.75 4.34 4.49 1xnzA1 ARG 175 HB2 -0.12 -0.07 0.10 -0.04 1.90 1.77 1xnzA1 ARG 175 HB3 -0.15 0.01 0.11 -0.04 1.80 1.73 1xnzA1 ARG 175 HG2 -0.87 0.19 0.06 -0.04 1.67 1.01 1xnzA1 ARG 175 HG3 -0.75 -0.10 0.06 -0.04 1.67 0.83 1xnzA1 ARG 175 HD2 -0.08 -0.03 0.03 -0.04 3.22 3.09 1xnzA1 ARG 175 HD3 -0.14 0.01 0.03 -0.04 3.22 3.08 1xnzA1 GLY 176 H -0.01 -0.04 -0.32 -0.55 8.43 7.52 1xnzA1 GLY 176 HA2 -0.04 0.20 0.78 -0.51 4.01 4.44 1xnzA1 GLY 176 HA3 -0.01 0.04 0.08 -0.51 4.01 3.62 1xnzA1 PHE 177 H -0.16 0.15 0.03 -0.55 8.34 7.81 1xnzA1 PHE 177 HA -0.80 0.06 0.34 -0.75 4.62 3.45 1xnzA1 PHE 177 HB2 -0.44 0.04 0.07 -0.04 3.15 2.77 1xnzA1 PHE 177 HB3 -0.26 -0.07 0.09 -0.04 3.06 2.78 1xnzA1 PHE 177 HD2 -0.78 0.07 -0.08 -0.04 7.28 6.45 1xnzA1 PHE 177 HE2 -0.16 0.00 -0.17 -0.04 7.38 7.01 1xnzA1 PHE 177 HZ -0.01 -0.03 -0.16 -0.04 7.32 7.08 1xnzA1 HIS 178 H 0.16 0.06 -0.09 -0.55 8.41 8.00 1xnzA1 HIS 178 HA -0.07 0.37 0.92 -0.75 4.63 5.11 1xnzA1 HIS 178 HB2 -0.01 -0.08 0.09 -0.04 3.26 3.23 1xnzA1 HIS 178 HB3 -0.08 0.05 -0.06 -0.04 3.20 3.06 1xnzA1 HIS 178 HD2 -0.34 0.05 -0.10 -0.04 6.97 6.53 1xnzA1 HIS 178 HE1 -2.12 -0.02 -0.15 -0.04 7.75 5.42 1xnzA1 GLU 179 H 0.19 0.87 -0.02 -0.55 8.60 9.08 1xnzA1 GLU 179 HA 0.09 0.13 0.78 -0.75 4.29 4.54 1xnzA1 GLU 179 HB2 0.11 0.07 -0.24 -0.04 2.09 1.99 1xnzA1 GLU 179 HB3 0.08 -0.04 0.07 -0.04 1.99 2.05 1xnzA1 GLU 179 HG2 0.06 -0.05 -0.35 -0.04 2.34 1.96 1xnzA1 GLU 179 HG3 0.09 0.19 -0.51 -0.04 2.34 2.06 1xnzA1 GLU 180 H 0.07 0.13 0.14 -0.55 8.60 8.39 1xnzA1 GLU 180 HA 0.05 0.01 0.43 -0.75 4.29 4.03 1xnzA1 GLU 180 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 1xnzA1 GLU 180 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 1xnzA1 GLU 180 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.28 1xnzA1 GLU 180 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 1xnzA1 PRO 181 HA -0.00 0.02 0.37 -0.51 4.44 4.32 1xnzA1 PRO 181 HB2 -0.09 0.09 0.05 -0.04 2.28 2.29 1xnzA1 PRO 181 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 1xnzA1 PRO 181 HG2 -0.22 0.05 -0.20 -0.04 2.03 1.62 1xnzA1 PRO 181 HG3 -0.19 0.01 -0.03 -0.04 2.03 1.77 1xnzA1 PRO 181 HD2 -0.01 0.11 0.33 -0.04 3.68 4.06 1xnzA1 PRO 181 HD3 -0.01 0.08 0.11 -0.04 3.65 3.79 1xnzA1 GLN 182 H -0.03 0.08 0.14 -0.55 8.47 8.11 1xnzA1 GLN 182 HA 0.05 0.28 0.68 -0.75 4.36 4.62 1xnzA1 GLN 182 HB2 -0.03 -0.08 0.07 -0.04 2.15 2.06 1xnzA1 GLN 182 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.94 1xnzA1 GLN 182 HG2 0.05 0.11 -0.04 -0.04 2.40 2.48 1xnzA1 GLN 182 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.28 1xnzA1 GLN 182 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1xnzA1 GLN 182 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1xnzA1 VAL 183 H -0.02 0.75 -0.08 -0.55 8.24 8.34 1xnzA1 VAL 183 HA -0.17 0.13 0.86 -0.75 4.13 4.19 1xnzA1 VAL 183 HB -0.03 -0.17 0.11 -0.04 2.12 1.98 1xnzA1 VAL 183 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.83 1xnzA1 VAL 183 HG23 -0.18 0.05 -0.33 -0.04 0.95 0.46 1xnzA1 LEU 184 H -0.20 0.14 -0.07 -0.55 8.37 7.69 1xnzA1 LEU 184 HA -0.22 0.12 0.50 -0.75 4.35 4.00 1xnzA1 LEU 184 HB2 -0.34 -0.03 0.10 -0.04 1.64 1.33 1xnzA1 LEU 184 HB3 -0.72 -0.01 0.01 -0.04 1.64 0.88 1xnzA1 LEU 184 HG -0.14 0.12 -0.04 -0.04 1.64 1.54 1xnzA1 LEU 184 HD13 -0.10 0.00 -0.19 -0.04 0.93 0.60 1xnzA1 LEU 184 HD23 -0.41 -0.01 -0.07 -0.04 0.89 0.36 1xnzA1 HIS 185 H 0.08 0.26 0.17 -0.55 8.41 8.37 1xnzA1 HIS 185 HA 0.08 0.19 0.83 -0.75 4.63 4.97 1xnzA1 HIS 185 HB2 0.19 0.07 0.14 -0.04 3.26 3.62 1xnzA1 HIS 185 HB3 0.14 -0.00 0.19 -0.04 3.20 3.48 1xnzA1 HIS 185 HD2 0.10 0.07 -0.07 -0.04 6.97 7.03 1xnzA1 HIS 185 HE1 0.15 0.06 -0.33 -0.04 7.75 7.59 1xnzA1 TYR 186 H -0.20 0.17 -0.37 -0.55 8.29 7.34 1xnzA1 TYR 186 HA 0.07 0.22 0.53 -0.75 4.56 4.63 1xnzA1 TYR 186 HB2 0.05 -0.02 0.08 -0.04 3.06 3.12 1xnzA1 TYR 186 HB3 0.08 0.10 -0.18 -0.04 2.98 2.93 1xnzA1 TYR 186 HD2 0.05 0.07 -0.20 -0.04 7.15 7.03 1xnzA1 TYR 186 HE2 0.01 0.07 -0.04 -0.04 6.85 6.84 1xnzA1 ASP 187 H 0.17 0.16 0.04 -0.55 8.40 8.22 1xnzA1 ASP 187 HA -0.06 0.10 0.54 -0.75 4.63 4.46 1xnzA1 ASP 187 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1xnzA1 ASP 187 HB3 0.08 0.00 0.12 -0.04 2.70 2.86 1xnzA1 SER 188 H -0.11 0.27 0.22 -0.55 8.46 8.30 1xnzA1 SER 188 HA 0.03 0.17 0.77 -0.75 4.49 4.71 1xnzA1 SER 188 HB2 -0.23 0.15 -0.17 -0.04 3.95 3.65 1xnzA1 SER 188 HB3 -0.22 -0.02 0.06 -0.04 3.93 3.71 1xnzA1 ARG 189 H 0.01 0.21 0.12 -0.55 8.46 8.25 1xnzA1 ARG 189 HA -0.01 0.13 0.41 -0.75 4.34 4.11 1xnzA1 ARG 189 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 1xnzA1 ARG 189 HB3 -0.00 0.05 0.09 -0.04 1.80 1.91 1xnzA1 ARG 189 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1xnzA1 ARG 189 HG3 0.02 -0.08 0.09 -0.04 1.67 1.65 1xnzA1 ARG 189 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1xnzA1 ARG 189 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1xnzA1 GLU 190 H -0.02 -0.05 -0.42 -0.55 8.60 7.57 1xnzA1 GLU 190 HA -0.02 0.15 0.46 -0.75 4.29 4.13 1xnzA1 GLU 190 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1xnzA1 GLU 190 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.84 1xnzA1 GLU 190 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1xnzA1 GLU 190 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 1xnzA1 THR 191 H -0.07 0.23 -0.26 -0.55 8.28 7.63 1xnzA1 THR 191 HA -0.07 0.05 0.49 -0.75 4.39 4.11 1xnzA1 THR 191 HB -0.10 0.07 0.19 -0.04 4.32 4.44 1xnzA1 THR 191 HG23 -0.10 -0.02 -0.18 -0.04 1.22 0.87 1xnzA1 ASN 192 H -0.05 0.19 0.04 -0.55 8.53 8.17 1xnzA1 ASN 192 HA -0.04 0.03 0.59 -0.75 4.76 4.58 1xnzA1 ASN 192 HB2 -0.03 0.15 -0.21 -0.04 2.88 2.76 1xnzA1 ASN 192 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 1xnzA1 ASN 192 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1xnzA1 ASN 192 HD22 -0.02 0.03 0.01 -0.04 7.74 7.73 1xnzA1 VAL 193 H -0.06 0.05 0.07 -0.55 8.24 7.75 1xnzA1 VAL 193 HA -0.05 0.24 0.92 -0.75 4.13 4.49 1xnzA1 VAL 193 HB -0.11 -0.11 0.16 -0.04 2.12 2.01 1xnzA1 VAL 193 HG13 -0.09 0.04 -0.14 -0.04 0.97 0.73 1xnzA1 VAL 193 HG23 -0.07 -0.02 -0.11 -0.04 0.95 0.72 1xnzA1 VAL 194 H -0.03 0.22 0.09 -0.55 8.24 7.97 1xnzA1 VAL 194 HA -0.03 0.18 0.73 -0.75 4.13 4.26 1xnzA1 VAL 194 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 1xnzA1 VAL 194 HG13 -0.01 0.07 -0.19 -0.04 0.97 0.80 1xnzA1 VAL 194 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1xnzA1 LEU 195 H -0.01 0.72 0.26 -0.55 8.37 8.79 1xnzA1 LEU 195 HA 0.01 0.02 0.40 -0.75 4.35 4.03 1xnzA1 LEU 195 HB2 0.03 0.15 0.18 -0.04 1.64 1.96 1xnzA1 LEU 195 HB3 0.07 -0.00 -0.22 -0.04 1.64 1.45 1xnzA1 LEU 195 HG 0.26 0.01 -0.05 -0.04 1.64 1.81 1xnzA1 LEU 195 HD13 -0.18 0.00 -0.11 -0.04 0.93 0.61 1xnzA1 LEU 195 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 1xnzA1 LYS 196 H 0.07 0.22 0.20 -0.55 8.42 8.35 1xnzA1 LYS 196 HA 0.03 0.14 0.81 -0.75 4.32 4.55 1xnzA1 LYS 196 HB2 0.04 -0.04 0.01 -0.04 1.87 1.83 1xnzA1 LYS 196 HB3 0.03 0.07 0.05 -0.04 1.79 1.90 1xnzA1 LYS 196 HG2 0.01 0.01 -0.08 -0.04 1.46 1.37 1xnzA1 LYS 196 HG3 0.01 0.12 -0.44 -0.04 1.46 1.11 1xnzA1 LYS 196 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1xnzA1 LYS 196 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1xnzA1 LYS 196 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1xnzA1 LYS 196 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1xnzA1 PRO 197 HA 0.04 0.15 0.27 -0.51 4.44 4.39 1xnzA1 PRO 197 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.25 1xnzA1 PRO 197 HB3 0.02 -0.06 -0.15 -0.04 2.02 1.78 1xnzA1 PRO 197 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1xnzA1 PRO 197 HG3 0.02 0.17 -0.04 -0.04 2.03 2.15 1xnzA1 PRO 197 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1xnzA1 PRO 197 HD3 0.02 0.11 0.23 -0.04 3.65 3.97 1xnzA1 GLY 198 H 0.02 0.79 0.37 -0.55 8.43 9.07 1xnzA1 GLY 198 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 1xnzA1 GLY 198 HA3 0.03 0.15 0.69 -0.51 4.01 4.37 1xnzA1 MET 199 H 0.08 0.36 -0.08 -0.55 8.47 8.28 1xnzA1 MET 199 HA 0.11 0.17 0.74 -0.75 4.52 4.79 1xnzA1 MET 199 HB2 0.20 -0.00 0.21 -0.04 2.15 2.52 1xnzA1 MET 199 HB3 0.29 0.01 0.01 -0.04 2.03 2.30 1xnzA1 MET 199 HG2 0.08 0.09 0.02 -0.04 2.63 2.78 1xnzA1 MET 199 HG3 0.08 0.05 -0.03 -0.04 2.56 2.61 1xnzA1 MET 199 HE3 -0.05 0.01 -0.05 -0.04 2.10 1.96 1xnzA1 THR 200 H 0.14 0.26 0.37 -0.55 8.28 8.50 1xnzA1 THR 200 HA -0.04 0.38 1.27 -0.75 4.39 5.24 1xnzA1 THR 200 HB 0.04 0.02 0.14 -0.04 4.32 4.48 1xnzA1 THR 200 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1xnzA1 PHE 201 H -0.33 0.47 0.37 -0.55 8.34 8.29 1xnzA1 PHE 201 HA -0.03 0.19 0.78 -0.75 4.62 4.82 1xnzA1 PHE 201 HB2 -0.04 0.02 -0.13 -0.04 3.15 2.96 1xnzA1 PHE 201 HB3 0.01 0.02 -0.18 -0.04 3.06 2.86 1xnzA1 PHE 201 HD2 0.00 0.11 -0.38 -0.04 7.28 6.97 1xnzA1 PHE 201 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 1xnzA1 PHE 201 HZ 0.01 -0.01 -0.15 -0.04 7.32 7.13 1xnzA1 THR 202 H 0.03 0.45 0.34 -0.55 8.28 8.56 1xnzA1 THR 202 HA -0.02 0.34 1.25 -0.75 4.39 5.22 1xnzA1 THR 202 HB -0.01 0.04 0.03 -0.04 4.32 4.33 1xnzA1 THR 202 HG23 -0.16 0.03 -0.07 -0.04 1.22 0.98 1xnzA1 ILE 203 H 0.12 0.53 0.35 -0.55 8.25 8.69 1xnzA1 ILE 203 HA 0.34 0.09 0.75 -0.75 4.18 4.60 1xnzA1 ILE 203 HB 0.17 -0.01 0.14 -0.04 1.89 2.15 1xnzA1 ILE 203 HG12 0.37 0.06 -0.13 -0.04 1.49 1.74 1xnzA1 ILE 203 HG13 0.21 -0.04 -0.40 -0.04 1.21 0.94 1xnzA1 ILE 203 HG23 0.24 0.01 -0.02 -0.04 0.93 1.12 1xnzA1 ILE 203 HD13 0.21 -0.00 -0.18 -0.04 0.88 0.87 1xnzA1 GLU 204 H 0.63 0.11 -0.04 -0.55 8.60 8.76 1xnzA1 GLU 204 HA 0.02 0.50 0.91 -0.75 4.29 4.96 1xnzA1 GLU 204 HB2 0.07 -0.00 -0.03 -0.04 2.09 2.09 1xnzA1 GLU 204 HB3 0.10 -0.02 -0.17 -0.04 1.99 1.87 1xnzA1 GLU 204 HG2 0.27 -0.14 -0.28 -0.04 2.34 2.15 1xnzA1 GLU 204 HG3 0.32 0.01 -0.24 -0.04 2.34 2.39 1xnzA1 PRO 205 HA -0.79 -0.00 0.44 -0.51 4.44 3.58 1xnzA1 PRO 205 HB2 -0.05 0.05 -0.08 -0.04 2.28 2.16 1xnzA1 PRO 205 HB3 -0.17 0.01 0.07 -0.04 2.02 1.89 1xnzA1 PRO 205 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 1xnzA1 PRO 205 HG3 -0.00 0.04 -0.07 -0.04 2.03 1.96 1xnzA1 PRO 205 HD2 -0.04 0.31 0.07 -0.04 3.68 3.98 1xnzA1 PRO 205 HD3 -0.10 0.03 0.02 -0.04 3.65 3.55 1xnzA1 MET 206 H -0.02 0.17 0.22 -0.55 8.47 8.29 1xnzA1 MET 206 HA -0.02 0.27 0.87 -0.75 4.52 4.88 1xnzA1 MET 206 HB2 0.08 -0.09 0.18 -0.04 2.15 2.28 1xnzA1 MET 206 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.94 1xnzA1 MET 206 HG2 -0.04 0.09 -0.12 -0.04 2.63 2.52 1xnzA1 MET 206 HG3 0.02 0.12 -0.16 -0.04 2.56 2.50 1xnzA1 MET 206 HE3 -0.22 0.01 -0.16 -0.04 2.10 1.68 1xnzA1 VAL 207 H -0.02 0.88 0.32 -0.55 8.24 8.87 1xnzA1 VAL 207 HA 0.03 0.28 1.19 -0.75 4.13 4.88 1xnzA1 VAL 207 HB -0.03 -0.05 0.06 -0.04 2.12 2.06 1xnzA1 VAL 207 HG13 0.03 0.02 -0.21 -0.04 0.97 0.76 1xnzA1 VAL 207 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.73 1xnzA1 ASN 208 H 0.00 0.63 0.25 -0.55 8.53 8.86 1xnzA1 ASN 208 HA -0.09 0.23 0.99 -0.75 4.76 5.14 1xnzA1 ASN 208 HB2 0.00 0.03 -0.25 -0.04 2.88 2.62 1xnzA1 ASN 208 HB3 -0.02 -0.17 -0.16 -0.04 2.79 2.40 1xnzA1 ASN 208 HD21 0.01 -0.03 -0.17 -0.04 7.03 6.80 1xnzA1 ASN 208 HD22 0.00 0.33 -0.02 -0.04 7.74 8.01 1xnzA1 ALA 209 H -0.15 0.75 0.22 -0.55 8.40 8.67 1xnzA1 ALA 209 HA -0.48 0.09 0.46 -0.75 4.34 3.66 1xnzA1 ALA 209 HB3 -0.13 -0.06 0.08 -0.04 1.41 1.26 1xnzA1 GLY 210 H -0.01 -0.03 -0.21 -0.55 8.43 7.63 1xnzA1 GLY 210 HA2 0.06 0.26 0.69 -0.51 4.01 4.51 1xnzA1 GLY 210 HA3 0.02 -0.14 0.33 -0.51 4.01 3.71 1xnzA1 LYS 211 H 0.01 0.01 0.09 -0.55 8.42 7.99 1xnzA1 LYS 211 HA 0.02 0.20 0.51 -0.75 4.32 4.30 1xnzA1 LYS 211 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1xnzA1 LYS 211 HB3 0.00 -0.10 0.08 -0.04 1.79 1.73 1xnzA1 LYS 211 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1xnzA1 LYS 211 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1xnzA1 LYS 211 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1xnzA1 LYS 211 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1xnzA1 LYS 211 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 1xnzA1 LYS 211 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1xnzA1 LYS 212 H 0.00 0.14 0.12 -0.55 8.42 8.13 1xnzA1 LYS 212 HA 0.00 0.13 0.22 -0.75 4.32 3.92 1xnzA1 LYS 212 HB2 -0.03 0.07 0.00 -0.04 1.87 1.87 1xnzA1 LYS 212 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1xnzA1 LYS 212 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1xnzA1 LYS 212 HG3 -0.03 -0.03 -0.16 -0.04 1.46 1.20 1xnzA1 LYS 212 HD2 -0.09 0.03 0.03 -0.04 1.69 1.61 1xnzA1 LYS 212 HD3 -0.05 0.04 0.05 -0.04 1.68 1.68 1xnzA1 LYS 212 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1xnzA1 LYS 212 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 1xnzA1 GLU 213 H -0.01 -0.01 -0.18 -0.55 8.60 7.86 1xnzA1 GLU 213 HA -0.01 0.03 0.38 -0.75 4.29 3.93 1xnzA1 GLU 213 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 1xnzA1 GLU 213 HB3 -0.01 0.12 0.01 -0.04 1.99 2.07 1xnzA1 GLU 213 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 1xnzA1 GLU 213 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 1xnzA1 ILE 214 H 0.00 0.15 0.24 -0.55 8.25 8.10 1xnzA1 ILE 214 HA 0.02 0.13 1.09 -0.75 4.18 4.66 1xnzA1 ILE 214 HB 0.05 0.03 0.05 -0.04 1.89 1.99 1xnzA1 ILE 214 HG12 0.02 -0.08 0.05 -0.04 1.49 1.44 1xnzA1 ILE 214 HG13 0.03 0.02 -0.29 -0.04 1.21 0.94 1xnzA1 ILE 214 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 1xnzA1 ILE 214 HD13 0.16 -0.00 -0.11 -0.04 0.88 0.89 1xnzA1 ARG 215 H 0.03 0.66 0.33 -0.55 8.46 8.92 1xnzA1 ARG 215 HA 0.01 0.12 0.74 -0.75 4.34 4.46 1xnzA1 ARG 215 HB2 0.01 0.00 -0.08 -0.04 1.90 1.79 1xnzA1 ARG 215 HB3 0.01 0.05 -0.08 -0.04 1.80 1.74 1xnzA1 ARG 215 HG2 0.01 -0.09 -0.49 -0.04 1.67 1.06 1xnzA1 ARG 215 HG3 0.01 0.03 -0.10 -0.04 1.67 1.56 1xnzA1 ARG 215 HD2 0.00 -0.00 0.04 -0.04 3.22 3.22 1xnzA1 ARG 215 HD3 0.00 0.12 0.15 -0.04 3.22 3.45 1xnzA1 THR 216 H 0.01 0.20 0.13 -0.55 8.28 8.08 1xnzA1 THR 216 HA 0.05 0.25 0.99 -0.75 4.39 4.92 1xnzA1 THR 216 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 1xnzA1 THR 216 HG23 0.01 0.09 -0.35 -0.04 1.22 0.93 1xnzA1 MET 217 H 0.06 0.87 0.24 -0.55 8.47 9.09 1xnzA1 MET 217 HA 0.02 0.12 0.43 -0.75 4.52 4.34 1xnzA1 MET 217 HB2 0.07 -0.13 0.13 -0.04 2.15 2.17 1xnzA1 MET 217 HB3 0.04 -0.07 0.15 -0.04 2.03 2.11 1xnzA1 MET 217 HG2 0.05 0.19 -0.05 -0.04 2.63 2.77 1xnzA1 MET 217 HG3 0.05 -0.03 -0.02 -0.04 2.56 2.52 1xnzA1 MET 217 HE3 0.02 0.05 -0.35 -0.04 2.10 1.78 1xnzA1 LYS 218 H 0.02 0.17 0.13 -0.55 8.42 8.19 1xnzA1 LYS 218 HA -0.00 0.23 0.65 -0.75 4.32 4.45 1xnzA1 LYS 218 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1xnzA1 LYS 218 HB3 0.00 0.05 0.21 -0.04 1.79 2.01 1xnzA1 LYS 218 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 1xnzA1 LYS 218 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.36 1xnzA1 LYS 218 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1xnzA1 LYS 218 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1xnzA1 LYS 218 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1xnzA1 LYS 218 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1xnzA1 ASP 219 H 0.05 0.03 -0.56 -0.55 8.40 7.38 1xnzA1 ASP 219 HA 0.06 0.23 0.73 -0.75 4.63 4.90 1xnzA1 ASP 219 HB2 0.14 0.09 0.16 -0.04 2.71 3.06 1xnzA1 ASP 219 HB3 0.08 0.02 0.04 -0.04 2.70 2.80 1xnzA1 GLY 220 H -0.01 0.22 -0.28 -0.55 8.43 7.81 1xnzA1 GLY 220 HA2 -0.15 0.08 0.22 -0.51 4.01 3.66 1xnzA1 GLY 220 HA3 -0.25 0.11 0.29 -0.51 4.01 3.65 1xnzA1 TRP 221 H 0.17 -0.23 -0.51 -0.55 7.97 6.85 1xnzA1 TRP 221 HA 0.14 0.26 0.93 -0.75 4.62 5.19 1xnzA1 TRP 221 HB2 0.07 -0.12 -0.01 -0.04 3.23 3.13 1xnzA1 TRP 221 HB3 0.19 0.14 -0.07 -0.04 3.23 3.45 1xnzA1 TRP 221 HD1 -0.00 0.09 -0.03 -0.04 7.22 7.23 1xnzA1 TRP 221 HE1 -0.00 0.05 -0.10 -0.04 10.20 10.11 1xnzA1 TRP 221 HE3 0.11 -0.07 0.02 -0.04 7.59 7.61 1xnzA1 TRP 221 HZ2 0.08 0.05 -0.45 -0.04 7.44 7.07 1xnzA1 TRP 221 HZ3 -0.20 -0.06 -0.04 -0.04 7.13 6.79 1xnzA1 TRP 221 HH2 0.06 0.05 -0.09 -0.04 7.19 7.17 1xnzA1 THR 222 H 0.27 -0.07 0.05 -0.55 8.28 7.99 1xnzA1 THR 222 HA 0.20 0.20 0.31 -0.75 4.39 4.35 1xnzA1 THR 222 HB 0.10 -0.15 0.14 -0.04 4.32 4.38 1xnzA1 THR 222 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 1xnzA1 VAL 223 H 0.08 0.46 0.30 -0.55 8.24 8.53 1xnzA1 VAL 223 HA 0.06 0.28 1.11 -0.75 4.13 4.82 1xnzA1 VAL 223 HB -0.08 -0.16 0.14 -0.04 2.12 1.98 1xnzA1 VAL 223 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1xnzA1 VAL 223 HG23 0.06 0.08 -0.13 -0.04 0.95 0.91 1xnzA1 LYS 224 H 0.03 0.76 0.39 -0.55 8.42 9.05 1xnzA1 LYS 224 HA 0.01 0.22 1.09 -0.75 4.32 4.88 1xnzA1 LYS 224 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1xnzA1 LYS 224 HB3 0.01 0.09 -0.01 -0.04 1.79 1.84 1xnzA1 LYS 224 HG2 0.02 0.01 -0.21 -0.04 1.46 1.23 1xnzA1 LYS 224 HG3 0.03 -0.09 -0.40 -0.04 1.46 0.95 1xnzA1 LYS 224 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 1xnzA1 LYS 224 HD3 0.01 0.05 -0.09 -0.04 1.68 1.61 1xnzA1 LYS 224 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1xnzA1 LYS 224 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.83 1xnzA1 THR 225 H -0.00 0.56 0.25 -0.55 8.28 8.54 1xnzA1 THR 225 HA 0.01 0.18 0.58 -0.75 4.39 4.40 1xnzA1 THR 225 HB -0.00 -0.13 0.06 -0.04 4.32 4.21 1xnzA1 THR 225 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.15 1xnzA1 LYS 226 H 0.01 0.79 0.23 -0.55 8.42 8.89 1xnzA1 LYS 226 HA 0.01 0.08 0.26 -0.75 4.32 3.91 1xnzA1 LYS 226 HB2 0.00 0.02 -0.31 -0.04 1.87 1.54 1xnzA1 LYS 226 HB3 0.00 -0.06 -0.04 -0.04 1.79 1.65 1xnzA1 LYS 226 HG2 0.00 0.00 -0.21 -0.04 1.46 1.21 1xnzA1 LYS 226 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 1xnzA1 LYS 226 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 1xnzA1 LYS 226 HD3 -0.00 -0.06 -0.07 -0.04 1.68 1.51 1xnzA1 LYS 226 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1xnzA1 LYS 226 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1xnzA1 ASP 227 H 0.00 0.10 -0.18 -0.55 8.40 7.77 1xnzA1 ASP 227 HA 0.00 0.22 0.62 -0.75 4.63 4.71 1xnzA1 ASP 227 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1xnzA1 ASP 227 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1xnzA1 ARG 228 H 0.00 0.40 -0.74 -0.55 8.46 7.57 1xnzA1 ARG 228 HA -0.00 0.07 0.28 -0.75 4.34 3.94 1xnzA1 ARG 228 HB2 0.00 0.17 -0.11 -0.04 1.90 1.92 1xnzA1 ARG 228 HB3 0.00 -0.08 0.19 -0.04 1.80 1.87 1xnzA1 ARG 228 HG2 0.00 0.10 -0.24 -0.04 1.67 1.49 1xnzA1 ARG 228 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.52 1xnzA1 ARG 228 HD2 0.00 -0.09 0.01 -0.04 3.22 3.11 1xnzA1 ARG 228 HD3 0.00 0.16 0.01 -0.04 3.22 3.35 1xnzA1 SER 229 H -0.01 -0.10 -0.36 -0.55 8.46 7.45 1xnzA1 SER 229 HA -0.01 0.14 0.56 -0.75 4.49 4.42 1xnzA1 SER 229 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1xnzA1 SER 229 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1xnzA1 LEU 230 H -0.04 0.07 0.12 -0.55 8.37 7.98 1xnzA1 LEU 230 HA -0.04 0.09 0.16 -0.75 4.35 3.80 1xnzA1 LEU 230 HB2 -0.09 -0.05 0.04 -0.04 1.64 1.50 1xnzA1 LEU 230 HB3 -0.07 0.10 -0.03 -0.04 1.64 1.59 1xnzA1 LEU 230 HG -0.03 -0.01 0.05 -0.04 1.64 1.61 1xnzA1 LEU 230 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1xnzA1 LEU 230 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1xnzA1 SER 231 H -0.05 0.62 0.17 -0.55 8.46 8.64 1xnzA1 SER 231 HA -0.09 0.28 0.96 -0.75 4.49 4.88 1xnzA1 SER 231 HB2 -0.04 -0.07 -0.26 -0.04 3.95 3.54 1xnzA1 SER 231 HB3 -0.04 0.14 -0.24 -0.04 3.93 3.75 1xnzA1 ALA 232 H -0.08 0.67 0.32 -0.55 8.40 8.77 1xnzA1 ALA 232 HA -0.07 0.19 0.88 -0.75 4.34 4.58 1xnzA1 ALA 232 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.19 1xnzA1 GLN 233 H -0.14 0.23 0.12 -0.55 8.47 8.14 1xnzA1 GLN 233 HA -0.01 0.36 0.75 -0.75 4.36 4.70 1xnzA1 GLN 233 HB2 -0.05 0.02 -0.16 -0.04 2.15 1.92 1xnzA1 GLN 233 HB3 -0.08 -0.09 -0.11 -0.04 2.02 1.70 1xnzA1 GLN 233 HG2 -0.04 -0.10 -0.49 -0.04 2.40 1.72 1xnzA1 GLN 233 HG3 -0.04 0.28 -0.35 -0.04 2.39 2.25 1xnzA1 GLN 233 HE21 0.05 -0.12 -0.17 -0.04 6.97 6.69 1xnzA1 GLN 233 HE22 0.03 0.45 -0.17 -0.04 7.69 7.96 1xnzA1 TYR 234 H 0.07 0.48 0.12 -0.55 8.29 8.41 1xnzA1 TYR 234 HA -0.11 0.13 0.60 -0.75 4.56 4.42 1xnzA1 TYR 234 HB2 -0.11 0.01 -0.03 -0.04 3.06 2.89 1xnzA1 TYR 234 HB3 -0.16 0.05 0.03 -0.04 2.98 2.86 1xnzA1 TYR 234 HD2 -0.14 0.02 -0.10 -0.04 7.15 6.89 1xnzA1 TYR 234 HE2 -0.13 0.04 0.09 -0.04 6.85 6.81 1xnzA1 GLU 235 H -0.07 0.60 0.34 -0.55 8.60 8.93 1xnzA1 GLU 235 HA 0.04 0.42 1.09 -0.75 4.29 5.08 1xnzA1 GLU 235 HB2 0.05 0.04 -0.16 -0.04 2.09 1.97 1xnzA1 GLU 235 HB3 0.02 -0.18 -0.01 -0.04 1.99 1.78 1xnzA1 GLU 235 HG2 0.06 0.10 -0.39 -0.04 2.34 2.07 1xnzA1 GLU 235 HG3 0.08 0.05 -0.09 -0.04 2.34 2.34 1xnzA1 HIS 236 H 0.12 0.47 0.41 -0.55 8.41 8.86 1xnzA1 HIS 236 HA 0.04 0.15 0.92 -0.75 4.63 4.99 1xnzA1 HIS 236 HB2 0.06 0.00 0.03 -0.04 3.26 3.32 1xnzA1 HIS 236 HB3 0.01 -0.00 -0.05 -0.04 3.20 3.11 1xnzA1 HIS 236 HD2 0.18 -0.01 -0.12 -0.04 6.97 6.98 1xnzA1 HIS 236 HE1 0.06 0.13 -0.00 -0.04 7.75 7.89 1xnzA1 THR 237 H 0.13 0.10 0.27 -0.55 8.28 8.23 1xnzA1 THR 237 HA -0.02 0.23 0.92 -0.75 4.39 4.76 1xnzA1 THR 237 HB 0.03 -0.11 0.18 -0.04 4.32 4.38 1xnzA1 THR 237 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1xnzA1 ILE 238 H -0.22 0.76 0.44 -0.55 8.25 8.68 1xnzA1 ILE 238 HA -0.13 0.12 1.26 -0.75 4.18 4.67 1xnzA1 ILE 238 HB -0.20 0.03 0.02 -0.04 1.89 1.69 1xnzA1 ILE 238 HG12 -0.67 0.15 0.01 -0.04 1.49 0.94 1xnzA1 ILE 238 HG13 -0.76 -0.06 -0.32 -0.04 1.21 0.03 1xnzA1 ILE 238 HG23 -0.12 -0.02 -0.29 -0.04 0.93 0.46 1xnzA1 ILE 238 HD13 -0.42 -0.01 -0.17 -0.04 0.88 0.24 1xnzA1 VAL 239 H -0.13 0.53 0.41 -0.55 8.24 8.50 1xnzA1 VAL 239 HA -0.09 0.35 1.08 -0.75 4.13 4.73 1xnzA1 VAL 239 HB -0.05 -0.00 0.00 -0.04 2.12 2.03 1xnzA1 VAL 239 HG13 -0.06 0.01 0.05 -0.04 0.97 0.93 1xnzA1 VAL 239 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1xnzA1 VAL 240 H -0.00 0.67 0.30 -0.55 8.24 8.66 1xnzA1 VAL 240 HA -0.00 0.18 0.76 -0.75 4.13 4.32 1xnzA1 VAL 240 HB 0.08 -0.05 0.24 -0.04 2.12 2.34 1xnzA1 VAL 240 HG13 0.07 0.05 -0.25 -0.04 0.97 0.80 1xnzA1 VAL 240 HG23 0.21 0.02 -0.02 -0.04 0.95 1.11 1xnzA1 THR 241 H 0.01 0.55 0.08 -0.55 8.28 8.37 1xnzA1 THR 241 HA 0.00 0.15 0.78 -0.75 4.39 4.57 1xnzA1 THR 241 HB -0.01 -0.11 0.09 -0.04 4.32 4.25 1xnzA1 THR 241 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.01 1xnzA1 ASP 242 H 0.00 0.13 0.13 -0.55 8.40 8.12 1xnzA1 ASP 242 HA 0.02 0.11 0.46 -0.75 4.63 4.46 1xnzA1 ASP 242 HB2 0.01 -0.02 0.11 -0.04 2.71 2.76 1xnzA1 ASP 242 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1xnzA1 ASN 243 H 0.02 -0.01 -0.20 -0.55 8.53 7.79 1xnzA1 ASN 243 HA 0.05 0.29 0.98 -0.75 4.76 5.32 1xnzA1 ASN 243 HB2 0.05 0.16 0.26 -0.04 2.88 3.31 1xnzA1 ASN 243 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.71 1xnzA1 ASN 243 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1xnzA1 ASN 243 HD22 -0.00 0.26 0.21 -0.04 7.74 8.16 1xnzA1 GLY 244 H 0.05 0.21 -0.23 -0.55 8.43 7.92 1xnzA1 GLY 244 HA2 0.21 0.29 0.49 -0.51 4.01 4.48 1xnzA1 GLY 244 HA3 0.11 0.29 0.76 -0.51 4.01 4.66 1xnzA1 CYS 245 H -0.01 0.58 0.36 -0.55 8.50 8.88 1xnzA1 CYS 245 HA -0.03 -0.05 0.77 -0.75 4.58 4.52 1xnzA1 CYS 245 HB2 -0.09 -0.00 0.05 -0.04 2.97 2.89 1xnzA1 CYS 245 HB3 -0.01 0.08 -0.31 -0.04 2.97 2.69 1xnzA1 GLU 246 H -0.08 0.59 0.37 -0.55 8.60 8.94 1xnzA1 GLU 246 HA -0.08 0.32 1.08 -0.75 4.29 4.86 1xnzA1 GLU 246 HB2 -0.06 -0.06 -0.05 -0.04 2.09 1.89 1xnzA1 GLU 246 HB3 -0.06 -0.06 0.13 -0.04 1.99 1.95 1xnzA1 GLU 246 HG2 -0.07 0.09 -0.31 -0.04 2.34 2.01 1xnzA1 GLU 246 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.13 1xnzA1 ILE 247 H -0.12 0.83 0.34 -0.55 8.25 8.74 1xnzA1 ILE 247 HA -0.15 0.08 0.73 -0.75 4.18 4.08 1xnzA1 ILE 247 HB -0.21 -0.02 0.25 -0.04 1.89 1.87 1xnzA1 ILE 247 HG12 -0.18 -0.04 -0.06 -0.04 1.49 1.17 1xnzA1 ILE 247 HG13 -0.15 0.09 0.01 -0.04 1.21 1.12 1xnzA1 ILE 247 HG23 -0.55 -0.05 -0.11 -0.04 0.93 0.18 1xnzA1 ILE 247 HD13 -0.24 0.05 -0.10 -0.04 0.88 0.55 1xnzA1 LEU 248 H -0.08 0.62 0.47 -0.55 8.37 8.82 1xnzA1 LEU 248 HA -0.05 0.10 0.57 -0.75 4.35 4.22 1xnzA1 LEU 248 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 1xnzA1 LEU 248 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 1xnzA1 LEU 248 HG -0.07 0.06 -0.00 -0.04 1.64 1.59 1xnzA1 LEU 248 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.61 1xnzA1 LEU 248 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1xnzA1 THR 249 H -0.04 0.11 -0.04 -0.55 8.28 7.77 1xnzA1 THR 249 HA 0.05 0.36 0.80 -0.75 4.39 4.86 1xnzA1 THR 249 HB 0.17 0.01 0.17 -0.04 4.32 4.64 1xnzA1 THR 249 HG23 0.07 0.07 -0.07 -0.04 1.22 1.25 1xnzA1 LEU 250 H -0.07 0.21 -0.39 -0.55 8.37 7.58 1xnzA1 LEU 250 HA -0.05 0.01 0.39 -0.75 4.35 3.94 1xnzA1 LEU 250 HB2 -0.15 0.04 0.06 -0.04 1.64 1.55 1xnzA1 LEU 250 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1xnzA1 LEU 250 HG -0.02 0.07 0.04 -0.04 1.64 1.70 1xnzA1 LEU 250 HD13 -0.18 0.04 -0.09 -0.04 0.93 0.67 1xnzA1 LEU 250 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1xnzA1 ARG 251 H 0.11 0.10 0.22 -0.55 8.46 8.35 1xnzA1 ARG 251 HA 0.06 0.26 0.90 -0.75 4.34 4.81 1xnzA1 ARG 251 HB2 0.09 -0.08 0.06 -0.04 1.90 1.93 1xnzA1 ARG 251 HB3 0.06 -0.09 0.12 -0.04 1.80 1.85 1xnzA1 ARG 251 HG2 0.08 0.10 -0.06 -0.04 1.67 1.75 1xnzA1 ARG 251 HG3 0.15 0.13 -0.08 -0.04 1.67 1.83 1xnzA1 ARG 251 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.14 1xnzA1 ARG 251 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 1xnzA1 LYS 252 H 0.04 0.18 0.14 -0.55 8.42 8.23 1xnzA1 LYS 252 HA 0.02 0.11 0.38 -0.75 4.32 4.08 1xnzA1 LYS 252 HB2 0.03 -0.01 0.16 -0.04 1.87 2.00 1xnzA1 LYS 252 HB3 0.03 0.03 0.01 -0.04 1.79 1.81 1xnzA1 LYS 252 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1xnzA1 LYS 252 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1xnzA1 LYS 252 HD2 0.01 0.00 -0.07 -0.04 1.69 1.60 1xnzA1 LYS 252 HD3 0.01 0.06 0.14 -0.04 1.68 1.85 1xnzA1 LYS 252 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1xnzA1 LYS 252 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1xnzA1 ASP 253 H 0.04 -0.02 -0.26 -0.55 8.40 7.62 1xnzA1 ASP 253 HA 0.03 0.19 0.57 -0.75 4.63 4.67 1xnzA1 ASP 253 HB2 0.03 0.02 0.08 -0.04 2.71 2.79 1xnzA1 ASP 253 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 1xnzA1 ASP 254 H 0.07 0.21 -0.35 -0.55 8.40 7.78 1xnzA1 ASP 254 HA 0.19 -0.00 0.46 -0.75 4.63 4.52 1xnzA1 ASP 254 HB2 0.06 0.24 0.20 -0.04 2.71 3.17 1xnzA1 ASP 254 HB3 0.05 0.01 0.03 -0.04 2.70 2.74 1xnzA1 THR 255 H 0.29 0.09 0.09 -0.55 8.28 8.20 1xnzA1 THR 255 HA 0.01 0.25 0.83 -0.75 4.39 4.73 1xnzA1 THR 255 HB 0.06 -0.02 0.19 -0.04 4.32 4.51 1xnzA1 THR 255 HG23 0.05 0.05 -0.07 -0.04 1.22 1.21 1xnzA1 ILE 256 H -0.15 0.29 -0.33 -0.55 8.25 7.52 1xnzA1 ILE 256 HA -0.27 0.16 0.61 -0.75 4.18 3.93 1xnzA1 ILE 256 HB -1.39 -0.02 -0.13 -0.04 1.89 0.30 1xnzA1 ILE 256 HG12 -0.29 0.19 -0.07 -0.04 1.49 1.28 1xnzA1 ILE 256 HG13 -0.32 0.00 0.07 -0.04 1.21 0.93 1xnzA1 ILE 256 HG23 -0.48 -0.02 -0.14 -0.04 0.93 0.25 1xnzA1 ILE 256 HD13 -0.34 -0.03 -0.05 -0.04 0.88 0.43 1xnzA1 PRO 257 HA -0.10 0.07 0.52 -0.51 4.44 4.42 1xnzA1 PRO 257 HB2 -0.11 0.15 -0.09 -0.04 2.28 2.19 1xnzA1 PRO 257 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.97 1xnzA1 PRO 257 HG2 -0.09 0.06 0.04 -0.04 2.03 2.00 1xnzA1 PRO 257 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.92 1xnzA1 PRO 257 HD2 -0.16 0.13 0.12 -0.04 3.68 3.73 1xnzA1 PRO 257 HD3 -0.15 0.15 0.12 -0.04 3.65 3.73 1xnzA1 ALA 258 H -0.09 0.11 0.15 -0.55 8.40 8.03 1xnzA1 ALA 258 HA -0.13 0.07 0.49 -0.75 4.34 4.02 1xnzA1 ALA 258 HB3 -0.07 0.02 0.13 -0.04 1.41 1.44 1xnzA1 ILE 259 H -0.08 0.06 -0.03 -0.55 8.25 7.65 1xnzA1 ILE 259 HA -0.08 0.23 1.00 -0.75 4.18 4.58 1xnzA1 ILE 259 HB -0.06 -0.03 0.12 -0.04 1.89 1.87 1xnzA1 ILE 259 HG12 -0.05 0.00 -0.03 -0.04 1.49 1.37 1xnzA1 ILE 259 HG13 -0.06 0.05 -0.09 -0.04 1.21 1.07 1xnzA1 ILE 259 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.63 1xnzA1 ILE 259 HD13 -0.06 -0.06 -0.04 -0.04 0.88 0.69 1xnzA1 ILE 260 H -0.09 0.70 0.29 -0.55 8.25 8.60 1xnzA1 ILE 260 HA -0.15 0.10 0.85 -0.75 4.18 4.22 1xnzA1 ILE 260 HB -0.08 -0.04 0.18 -0.04 1.89 1.90 1xnzA1 ILE 260 HG12 -0.13 -0.00 -0.18 -0.04 1.49 1.13 1xnzA1 ILE 260 HG13 -0.12 0.01 -0.30 -0.04 1.21 0.75 1xnzA1 ILE 260 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.59 1xnzA1 ILE 260 HD13 -0.09 -0.00 -0.20 -0.04 0.88 0.54 1xnzA1 SER 261 H -0.20 0.18 0.14 -0.55 8.46 8.04 1xnzA1 SER 261 HA -0.12 0.18 0.89 -0.75 4.49 4.69 1xnzA1 SER 261 HB2 -0.10 -0.02 0.03 -0.04 3.95 3.83 1xnzA1 SER 261 HB3 -0.06 0.05 0.01 -0.04 3.93 3.88 1xnzA1 HIS 262 H 0.01 0.38 0.33 -0.55 8.41 8.59 1xnzA1 HIS 262 HA -0.01 0.14 0.91 -0.75 4.63 4.91 1xnzA1 HIS 262 HB2 -0.01 0.13 0.06 -0.04 3.26 3.41 1xnzA1 HIS 262 HB3 -0.01 -0.16 0.08 -0.04 3.20 3.07 1xnzA1 HIS 262 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 1xnzA1 HIS 262 HE1 -0.02 -0.01 0.04 -0.04 7.75 7.73 1xnzA1 ASP 263 H 0.11 0.11 0.07 -0.55 8.40 8.14 1xnzA1 ASP 263 HA 0.04 0.10 0.20 -0.75 4.63 4.21 1xnzA1 ASP 263 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1xnzA1 ASP 263 HB3 0.02 0.24 0.22 -0.04 2.70 3.14