============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 9 1.040 -11.596 -13.029 9.257 -99.200 -91.000 TRP6 9 1.020 -10.960 -14.048 11.289 -99.200 -91.000 TYR 15 0.840 -5.975 -12.235 -6.168 -99.200 -91.000 TYR 28 0.840 0.102 -6.607 8.834 -99.200 -91.000 TRP 29 1.040 -8.097 -8.079 7.705 -99.200 -91.000 TRP6 29 1.020 -9.649 -6.989 6.301 -99.200 -91.000 HIS 31 0.900 -1.030 -3.763 12.788 -99.200 -91.000 PHE 39 1.000 -4.965 -0.178 -0.558 -99.200 -91.000 TYR 47 0.840 -10.804 10.156 -5.111 -99.200 -91.000 TYR 48 0.840 -4.855 2.091 -4.813 -99.200 -91.000 PHE 53 1.000 3.711 1.899 -7.441 -99.200 -91.000 HIS 54 0.900 4.226 10.160 -6.406 -99.200 -91.000 PHE 60 1.000 16.910 1.480 0.388 -99.200 -91.000 TYR 78 0.840 -11.261 6.481 7.976 -99.200 -91.000 PHE 82 1.000 -6.103 8.982 8.967 -99.200 -91.000 HIS 87 0.900 5.545 -1.601 14.259 -99.200 -91.000 PHE 92 1.000 9.956 -2.094 6.696 -99.200 -91.000 PHE 112 1.000 -1.418 3.117 1.340 -99.200 -91.000 PHE 113 1.000 7.716 2.977 3.529 -99.200 -91.000 TRP 121 1.040 18.166 1.255 7.896 -99.200 -91.000 TRP6 121 1.020 19.675 -0.393 7.138 -99.200 -91.000 HIS 126 0.900 7.684 6.603 6.546 -99.200 -91.000 PHE 129 1.000 -0.575 -0.609 3.500 -99.200 -91.000 TYR 163 0.840 -10.535 -7.214 -8.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwnA9 MET 1 HA -0.00 -0.01 0.13 -0.75 4.52 3.89 1xwnA9 MET 1 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.13 1xwnA9 MET 1 HB3 -0.00 -0.02 0.15 -0.04 2.03 2.12 1xwnA9 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1xwnA9 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1xwnA9 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1xwnA9 ALA 2 H -0.00 0.18 0.08 -0.55 8.40 8.11 1xwnA9 ALA 2 HA -0.00 0.14 0.84 -0.75 4.34 4.57 1xwnA9 ALA 2 HB3 -0.00 0.00 0.09 -0.04 1.41 1.47 1xwnA9 ALA 3 H -0.00 0.06 0.14 -0.55 8.40 8.06 1xwnA9 ALA 3 HA -0.00 0.06 0.42 -0.75 4.34 4.07 1xwnA9 ALA 3 HB3 -0.00 0.00 0.07 -0.04 1.41 1.45 1xwnA9 ILE 4 H 0.00 0.10 0.05 -0.55 8.25 7.84 1xwnA9 ILE 4 HA 0.00 0.23 0.85 -0.75 4.18 4.51 1xwnA9 ILE 4 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 1xwnA9 ILE 4 HG12 -0.00 -0.04 -0.06 -0.04 1.49 1.35 1xwnA9 ILE 4 HG13 -0.00 0.16 -0.46 -0.04 1.21 0.87 1xwnA9 ILE 4 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1xwnA9 ILE 4 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1xwnA9 PRO 5 HA 0.01 0.03 0.39 -0.51 4.44 4.36 1xwnA9 PRO 5 HB2 0.00 0.02 0.10 -0.04 2.28 2.37 1xwnA9 PRO 5 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1xwnA9 PRO 5 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1xwnA9 PRO 5 HG3 0.00 -0.01 0.00 -0.04 2.03 1.98 1xwnA9 PRO 5 HD2 -0.00 0.14 0.01 -0.04 3.68 3.79 1xwnA9 PRO 5 HD3 0.00 0.00 -0.57 -0.04 3.65 3.04 1xwnA9 PRO 6 HA 0.01 0.02 0.39 -0.51 4.44 4.35 1xwnA9 PRO 6 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 1xwnA9 PRO 6 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 1xwnA9 PRO 6 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1xwnA9 PRO 6 HG3 0.01 0.09 0.16 -0.04 2.03 2.25 1xwnA9 PRO 6 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1xwnA9 PRO 6 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 1xwnA9 ASP 7 H 0.02 0.10 0.10 -0.55 8.40 8.07 1xwnA9 ASP 7 HA 0.07 0.15 0.55 -0.75 4.63 4.65 1xwnA9 ASP 7 HB2 0.02 0.12 -0.22 -0.04 2.71 2.59 1xwnA9 ASP 7 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 1xwnA9 SER 8 H 0.04 0.13 0.01 -0.55 8.46 8.10 1xwnA9 SER 8 HA 0.00 0.16 0.76 -0.75 4.49 4.65 1xwnA9 SER 8 HB2 -0.09 0.02 0.09 -0.04 3.95 3.94 1xwnA9 SER 8 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 1xwnA9 TRP 9 H 0.08 0.37 0.04 -0.55 7.97 7.91 1xwnA9 TRP 9 HA -0.22 0.05 0.63 -0.75 4.62 4.32 1xwnA9 TRP 9 HB2 -0.12 -0.05 -0.41 -0.04 3.23 2.61 1xwnA9 TRP 9 HB3 -0.16 0.01 -0.02 -0.04 3.23 3.02 1xwnA9 TRP 9 HD1 -0.49 0.32 -0.04 -0.04 7.22 6.96 1xwnA9 TRP 9 HE1 -0.46 -0.05 0.03 -0.04 10.20 9.68 1xwnA9 TRP 9 HE3 -0.08 -0.01 -0.11 -0.04 7.59 7.34 1xwnA9 TRP 9 HZ2 -0.07 -0.05 0.01 -0.04 7.44 7.28 1xwnA9 TRP 9 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 1xwnA9 TRP 9 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.08 1xwnA9 GLN 10 H -0.26 0.09 0.07 -0.55 8.47 7.83 1xwnA9 GLN 10 HA -0.04 0.15 0.62 -0.75 4.36 4.34 1xwnA9 GLN 10 HB2 -0.42 -0.02 -0.02 -0.04 2.15 1.65 1xwnA9 GLN 10 HB3 -0.05 0.06 0.06 -0.04 2.02 2.05 1xwnA9 GLN 10 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1xwnA9 GLN 10 HG3 -0.07 -0.03 -0.09 -0.04 2.39 2.16 1xwnA9 GLN 10 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.88 1xwnA9 GLN 10 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.58 1xwnA9 PRO 11 HA -0.01 0.06 0.39 -0.51 4.44 4.38 1xwnA9 PRO 11 HB2 0.13 -0.04 0.04 -0.04 2.28 2.36 1xwnA9 PRO 11 HB3 0.06 0.30 -0.45 -0.04 2.02 1.88 1xwnA9 PRO 11 HG2 0.05 0.01 -0.02 -0.04 2.03 2.03 1xwnA9 PRO 11 HG3 0.01 -0.04 0.05 -0.04 2.03 2.01 1xwnA9 PRO 11 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 1xwnA9 PRO 11 HD3 -0.00 0.16 0.22 -0.04 3.65 3.98 1xwnA9 PRO 12 HA 0.66 0.05 0.46 -0.51 4.44 5.09 1xwnA9 PRO 12 HB2 0.19 -0.04 0.05 -0.04 2.28 2.44 1xwnA9 PRO 12 HB3 0.10 0.02 0.16 -0.04 2.02 2.27 1xwnA9 PRO 12 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 1xwnA9 PRO 12 HG3 -0.18 0.03 0.10 -0.04 2.03 1.94 1xwnA9 PRO 12 HD2 -0.04 0.07 0.27 -0.04 3.68 3.94 1xwnA9 PRO 12 HD3 -0.13 0.30 0.20 -0.04 3.65 3.99 1xwnA9 ASN 13 H 0.12 0.16 -0.08 -0.55 8.53 8.19 1xwnA9 ASN 13 HA 0.07 0.20 1.04 -0.75 4.76 5.31 1xwnA9 ASN 13 HB2 0.08 -0.02 0.11 -0.04 2.88 3.01 1xwnA9 ASN 13 HB3 0.15 0.03 -0.04 -0.04 2.79 2.89 1xwnA9 ASN 13 HD21 0.03 -0.01 -0.29 -0.04 7.03 6.72 1xwnA9 ASN 13 HD22 -0.04 -0.08 -0.11 -0.04 7.74 7.47 1xwnA9 VAL 14 H 0.03 0.58 0.39 -0.55 8.24 8.68 1xwnA9 VAL 14 HA 0.18 0.02 1.02 -0.75 4.13 4.61 1xwnA9 VAL 14 HB 0.06 0.13 -0.06 -0.04 2.12 2.21 1xwnA9 VAL 14 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1xwnA9 VAL 14 HG23 -0.15 -0.04 -0.06 -0.04 0.95 0.67 1xwnA9 TYR 15 H 0.23 0.49 0.20 -0.55 8.29 8.66 1xwnA9 TYR 15 HA -0.04 0.15 1.00 -0.75 4.56 4.91 1xwnA9 TYR 15 HB2 0.13 0.08 0.01 -0.04 3.06 3.24 1xwnA9 TYR 15 HB3 -0.05 -0.03 -0.10 -0.04 2.98 2.77 1xwnA9 TYR 15 HD2 0.05 -0.07 -0.40 -0.04 7.15 6.69 1xwnA9 TYR 15 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.72 1xwnA9 LEU 16 H -0.10 0.61 0.27 -0.55 8.37 8.61 1xwnA9 LEU 16 HA -0.08 0.10 0.94 -0.75 4.35 4.56 1xwnA9 LEU 16 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 1xwnA9 LEU 16 HB3 0.06 -0.07 0.12 -0.04 1.64 1.71 1xwnA9 LEU 16 HG 0.18 -0.01 -0.03 -0.04 1.64 1.74 1xwnA9 LEU 16 HD13 0.30 -0.01 -0.11 -0.04 0.93 1.08 1xwnA9 LEU 16 HD23 0.27 0.01 -0.09 -0.04 0.89 1.04 1xwnA9 GLU 17 H -0.18 0.24 -0.01 -0.55 8.60 8.10 1xwnA9 GLU 17 HA -0.00 0.09 0.75 -0.75 4.29 4.38 1xwnA9 GLU 17 HB2 -0.08 -0.01 0.05 -0.04 2.09 2.01 1xwnA9 GLU 17 HB3 0.04 -0.03 0.14 -0.04 1.99 2.10 1xwnA9 GLU 17 HG2 0.06 0.07 -0.06 -0.04 2.34 2.37 1xwnA9 GLU 17 HG3 0.10 -0.04 -0.09 -0.04 2.34 2.27 1xwnA9 THR 18 H 0.01 0.46 0.40 -0.55 8.28 8.61 1xwnA9 THR 18 HA 0.01 -0.24 0.89 -0.75 4.39 4.30 1xwnA9 THR 18 HB 0.06 -0.10 0.18 -0.04 4.32 4.42 1xwnA9 THR 18 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.11 1xwnA9 SER 19 H 0.02 0.47 0.31 -0.55 8.46 8.71 1xwnA9 SER 19 HA 0.02 0.09 0.38 -0.75 4.49 4.22 1xwnA9 SER 19 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.84 1xwnA9 SER 19 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.88 1xwnA9 MET 20 H 0.04 0.07 -0.05 -0.55 8.47 7.98 1xwnA9 MET 20 HA 0.02 0.15 0.55 -0.75 4.52 4.49 1xwnA9 MET 20 HB2 0.05 -0.14 0.20 -0.04 2.15 2.21 1xwnA9 MET 20 HB3 0.02 0.02 -0.06 -0.04 2.03 1.96 1xwnA9 MET 20 HG2 0.02 0.18 0.08 -0.04 2.63 2.87 1xwnA9 MET 20 HG3 0.02 -0.10 -0.04 -0.04 2.56 2.40 1xwnA9 MET 20 HE3 -0.00 -0.02 -0.09 -0.04 2.10 1.95 1xwnA9 GLY 21 H 0.02 0.12 -0.23 -0.55 8.43 7.79 1xwnA9 GLY 21 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1xwnA9 GLY 21 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1xwnA9 ILE 22 H -0.00 0.17 0.14 -0.55 8.25 8.00 1xwnA9 ILE 22 HA -0.01 0.27 1.18 -0.75 4.18 4.86 1xwnA9 ILE 22 HB 0.03 0.02 -0.05 -0.04 1.89 1.85 1xwnA9 ILE 22 HG12 -0.01 0.06 -0.25 -0.04 1.49 1.26 1xwnA9 ILE 22 HG13 0.11 -0.01 -0.14 -0.04 1.21 1.14 1xwnA9 ILE 22 HG23 0.01 -0.01 0.04 -0.04 0.93 0.92 1xwnA9 ILE 22 HD13 -0.17 0.00 -0.35 -0.04 0.88 0.32 1xwnA9 ILE 23 H -0.06 0.56 0.31 -0.55 8.25 8.51 1xwnA9 ILE 23 HA -0.13 0.18 1.02 -0.75 4.18 4.50 1xwnA9 ILE 23 HB -0.08 0.04 0.13 -0.04 1.89 1.94 1xwnA9 ILE 23 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1xwnA9 ILE 23 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.13 1xwnA9 ILE 23 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.74 1xwnA9 ILE 23 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1xwnA9 VAL 24 H -0.20 0.80 0.44 -0.55 8.24 8.73 1xwnA9 VAL 24 HA -0.31 0.28 1.09 -0.75 4.13 4.43 1xwnA9 VAL 24 HB -0.22 -0.16 0.19 -0.04 2.12 1.88 1xwnA9 VAL 24 HG13 -0.14 0.01 0.02 -0.04 0.97 0.82 1xwnA9 VAL 24 HG23 -0.83 -0.02 -0.08 -0.04 0.95 -0.02 1xwnA9 LEU 25 H -0.14 0.55 0.39 -0.55 8.37 8.62 1xwnA9 LEU 25 HA -0.18 0.15 0.97 -0.75 4.35 4.53 1xwnA9 LEU 25 HB2 -0.27 -0.01 -0.06 -0.04 1.64 1.26 1xwnA9 LEU 25 HB3 -0.29 0.06 0.11 -0.04 1.64 1.48 1xwnA9 LEU 25 HG -0.13 -0.07 -0.56 -0.04 1.64 0.84 1xwnA9 LEU 25 HD13 -0.10 0.00 -0.16 -0.04 0.93 0.63 1xwnA9 LEU 25 HD23 -0.12 0.02 -0.18 -0.04 0.89 0.57 1xwnA9 GLU 26 H -0.28 0.26 0.33 -0.55 8.60 8.37 1xwnA9 GLU 26 HA -0.15 0.33 1.13 -0.75 4.29 4.84 1xwnA9 GLU 26 HB2 -0.18 0.11 0.06 -0.04 2.09 2.04 1xwnA9 GLU 26 HB3 -0.14 -0.01 -0.04 -0.04 1.99 1.76 1xwnA9 GLU 26 HG2 -0.26 -0.06 0.11 -0.04 2.34 2.09 1xwnA9 GLU 26 HG3 -0.48 -0.05 -0.08 -0.04 2.34 1.68 1xwnA9 LEU 27 H -0.24 0.47 0.30 -0.55 8.37 8.35 1xwnA9 LEU 27 HA -0.52 0.31 1.11 -0.75 4.35 4.50 1xwnA9 LEU 27 HB2 -0.86 0.08 0.07 -0.04 1.64 0.89 1xwnA9 LEU 27 HB3 -0.71 -0.04 -0.06 -0.04 1.64 0.80 1xwnA9 LEU 27 HG -0.48 0.01 -0.09 -0.04 1.64 1.04 1xwnA9 LEU 27 HD13 -0.37 0.02 -0.06 -0.04 0.93 0.48 1xwnA9 LEU 27 HD23 -0.43 0.02 -0.32 -0.04 0.89 0.12 1xwnA9 TYR 28 H -0.14 0.43 0.19 -0.55 8.29 8.21 1xwnA9 TYR 28 HA -0.13 0.16 0.72 -0.75 4.56 4.55 1xwnA9 TYR 28 HB2 -0.32 -0.03 0.23 -0.04 3.06 2.90 1xwnA9 TYR 28 HB3 -0.57 -0.08 0.11 -0.04 2.98 2.41 1xwnA9 TYR 28 HD2 -0.06 0.12 -0.08 -0.04 7.15 7.09 1xwnA9 TYR 28 HE2 -0.10 0.00 -0.18 -0.04 6.85 6.54 1xwnA9 TRP 29 H 0.22 0.34 0.18 -0.55 7.97 8.17 1xwnA9 TRP 29 HA 0.00 0.07 0.36 -0.75 4.62 4.30 1xwnA9 TRP 29 HB2 -0.02 0.03 0.08 -0.04 3.23 3.28 1xwnA9 TRP 29 HB3 -0.06 0.03 0.15 -0.04 3.23 3.31 1xwnA9 TRP 29 HD1 0.07 -0.06 0.18 -0.04 7.22 7.36 1xwnA9 TRP 29 HE1 0.02 0.02 0.23 -0.04 10.20 10.43 1xwnA9 TRP 29 HE3 -0.01 -0.03 -0.04 -0.04 7.59 7.47 1xwnA9 TRP 29 HZ2 0.02 0.19 0.05 -0.04 7.44 7.66 1xwnA9 TRP 29 HZ3 0.02 -0.02 -0.11 -0.04 7.13 6.99 1xwnA9 TRP 29 HH2 0.03 0.02 -0.14 -0.04 7.19 7.07 1xwnA9 LYS 30 H -0.02 -0.11 -0.73 -0.55 8.42 7.01 1xwnA9 LYS 30 HA 0.05 0.28 0.87 -0.75 4.32 4.76 1xwnA9 LYS 30 HB2 -0.10 -0.11 0.11 -0.04 1.87 1.73 1xwnA9 LYS 30 HB3 0.04 0.09 0.04 -0.04 1.79 1.91 1xwnA9 LYS 30 HG2 0.08 0.09 -0.03 -0.04 1.46 1.56 1xwnA9 LYS 30 HG3 0.12 -0.14 -0.13 -0.04 1.46 1.26 1xwnA9 LYS 30 HD2 0.07 0.05 0.01 -0.04 1.69 1.79 1xwnA9 LYS 30 HD3 0.13 0.05 0.00 -0.04 1.68 1.82 1xwnA9 LYS 30 HE2 0.20 0.06 0.02 -0.04 2.99 3.23 1xwnA9 LYS 30 HE3 0.08 -0.17 0.03 -0.04 2.99 2.89 1xwnA9 HIS 31 H -0.46 -0.01 0.10 -0.55 8.41 7.50 1xwnA9 HIS 31 HA 0.05 0.26 0.81 -0.75 4.63 5.00 1xwnA9 HIS 31 HB2 0.05 0.05 0.04 -0.04 3.26 3.35 1xwnA9 HIS 31 HB3 0.04 0.05 0.05 -0.04 3.20 3.30 1xwnA9 HIS 31 HD2 -0.01 0.06 0.03 -0.04 6.97 7.00 1xwnA9 HIS 31 HE1 -0.64 -0.03 -0.09 -0.04 7.75 6.95 1xwnA9 ALA 32 H -0.04 0.13 0.06 -0.55 8.40 8.00 1xwnA9 ALA 32 HA 0.20 0.15 0.81 -0.75 4.34 4.74 1xwnA9 ALA 32 HB3 0.15 -0.03 0.18 -0.04 1.41 1.67 1xwnA9 PRO 33 HA 0.05 0.04 0.27 -0.51 4.44 4.28 1xwnA9 PRO 33 HB2 0.05 0.02 -0.09 -0.04 2.28 2.22 1xwnA9 PRO 33 HB3 0.09 0.06 0.02 -0.04 2.02 2.14 1xwnA9 PRO 33 HG2 0.06 0.20 -0.12 -0.04 2.03 2.12 1xwnA9 PRO 33 HG3 0.10 0.28 -0.19 -0.04 2.03 2.19 1xwnA9 PRO 33 HD2 0.08 0.15 -0.81 -0.04 3.68 3.05 1xwnA9 PRO 33 HD3 0.03 -0.15 -0.58 -0.04 3.65 2.91 1xwnA9 LYS 34 H 0.05 0.15 -0.56 -0.55 8.42 7.51 1xwnA9 LYS 34 HA -0.00 0.10 0.41 -0.75 4.32 4.08 1xwnA9 LYS 34 HB2 -0.03 0.05 0.03 -0.04 1.87 1.88 1xwnA9 LYS 34 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1xwnA9 LYS 34 HG2 -0.23 0.05 -0.07 -0.04 1.46 1.17 1xwnA9 LYS 34 HG3 -0.46 -0.03 -0.08 -0.04 1.46 0.85 1xwnA9 LYS 34 HD2 -0.22 -0.01 -0.02 -0.04 1.69 1.39 1xwnA9 LYS 34 HD3 -0.26 0.04 -0.02 -0.04 1.68 1.39 1xwnA9 LYS 34 HE2 -1.15 -0.03 -0.01 -0.04 2.99 1.76 1xwnA9 LYS 34 HE3 -0.53 0.03 -0.02 -0.04 2.99 2.42 1xwnA9 THR 35 H 0.12 0.14 -0.01 -0.55 8.28 7.98 1xwnA9 THR 35 HA 0.20 0.07 0.45 -0.75 4.39 4.36 1xwnA9 THR 35 HB 0.18 0.03 0.16 -0.04 4.32 4.65 1xwnA9 THR 35 HG23 0.14 -0.00 -0.04 -0.04 1.22 1.27 1xwnA9 CYS 36 H 0.03 0.91 -0.08 -0.55 8.50 8.81 1xwnA9 CYS 36 HA -0.10 0.02 0.31 -0.75 4.58 4.06 1xwnA9 CYS 36 HB2 -0.33 -0.02 -0.19 -0.04 2.97 2.39 1xwnA9 CYS 36 HB3 -0.22 0.04 -0.10 -0.04 2.97 2.65 1xwnA9 LYS 37 H 0.05 0.52 -0.24 -0.55 8.42 8.20 1xwnA9 LYS 37 HA 0.09 0.01 0.36 -0.75 4.32 4.03 1xwnA9 LYS 37 HB2 0.13 0.34 0.21 -0.04 1.87 2.50 1xwnA9 LYS 37 HB3 0.17 0.01 0.02 -0.04 1.79 1.95 1xwnA9 LYS 37 HG2 0.11 0.00 -0.01 -0.04 1.46 1.52 1xwnA9 LYS 37 HG3 0.09 -0.06 0.06 -0.04 1.46 1.51 1xwnA9 LYS 37 HD2 0.13 -0.02 -0.00 -0.04 1.69 1.75 1xwnA9 LYS 37 HD3 0.15 0.01 0.03 -0.04 1.68 1.83 1xwnA9 LYS 37 HE2 0.10 0.04 -0.02 -0.04 2.99 3.07 1xwnA9 LYS 37 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1xwnA9 ASN 38 H 0.11 0.40 -0.31 -0.55 8.53 8.19 1xwnA9 ASN 38 HA -0.21 -0.01 0.41 -0.75 4.76 4.19 1xwnA9 ASN 38 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 1xwnA9 ASN 38 HB3 0.10 0.13 0.15 -0.04 2.79 3.13 1xwnA9 ASN 38 HD21 0.01 0.05 -0.22 -0.04 7.03 6.84 1xwnA9 ASN 38 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 1xwnA9 PHE 39 H 0.14 0.67 -0.11 -0.55 8.34 8.49 1xwnA9 PHE 39 HA -0.13 -0.01 0.37 -0.75 4.62 4.10 1xwnA9 PHE 39 HB2 -0.13 0.09 0.08 -0.04 3.15 3.14 1xwnA9 PHE 39 HB3 -0.13 0.08 0.04 -0.04 3.06 3.01 1xwnA9 PHE 39 HD2 -0.50 0.01 -0.24 -0.04 7.28 6.51 1xwnA9 PHE 39 HE2 -0.56 -0.01 -0.13 -0.04 7.38 6.64 1xwnA9 PHE 39 HZ -0.16 -0.00 -0.11 -0.04 7.32 7.01 1xwnA9 ALA 40 H 0.12 0.59 -0.21 -0.55 8.40 8.35 1xwnA9 ALA 40 HA 0.14 0.00 0.38 -0.75 4.34 4.10 1xwnA9 ALA 40 HB3 0.11 0.02 0.05 -0.04 1.41 1.56 1xwnA9 GLU 41 H 0.01 0.69 -0.04 -0.55 8.60 8.70 1xwnA9 GLU 41 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1xwnA9 GLU 41 HB2 -0.11 0.05 0.18 -0.04 2.09 2.17 1xwnA9 GLU 41 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1xwnA9 GLU 41 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1xwnA9 GLU 41 HG3 -0.05 0.07 -0.02 -0.04 2.34 2.30 1xwnA9 LEU 42 H -0.08 0.72 -0.13 -0.55 8.37 8.33 1xwnA9 LEU 42 HA -0.04 0.03 0.41 -0.75 4.35 4.00 1xwnA9 LEU 42 HB2 -0.17 0.23 0.16 -0.04 1.64 1.82 1xwnA9 LEU 42 HB3 -0.24 0.00 0.06 -0.04 1.64 1.41 1xwnA9 LEU 42 HG -0.02 -0.05 0.02 -0.04 1.64 1.54 1xwnA9 LEU 42 HD13 -0.20 0.00 0.02 -0.04 0.93 0.71 1xwnA9 LEU 42 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1xwnA9 ALA 43 H -0.10 0.58 -0.07 -0.55 8.40 8.25 1xwnA9 ALA 43 HA 0.12 -0.20 0.53 -0.75 4.34 4.03 1xwnA9 ALA 43 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1xwnA9 ARG 44 H 0.06 0.64 0.01 -0.55 8.46 8.62 1xwnA9 ARG 44 HA 0.09 0.05 0.47 -0.75 4.34 4.19 1xwnA9 ARG 44 HB2 0.08 0.04 0.16 -0.04 1.90 2.13 1xwnA9 ARG 44 HB3 0.05 -0.01 0.11 -0.04 1.80 1.90 1xwnA9 ARG 44 HG2 0.06 0.01 0.10 -0.04 1.67 1.80 1xwnA9 ARG 44 HG3 0.07 -0.07 0.03 -0.04 1.67 1.67 1xwnA9 ARG 44 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.12 1xwnA9 ARG 44 HD3 0.04 0.07 -0.25 -0.04 3.22 3.04 1xwnA9 ARG 45 H 0.05 0.55 -0.17 -0.55 8.46 8.33 1xwnA9 ARG 45 HA 0.05 -0.01 0.44 -0.75 4.34 4.06 1xwnA9 ARG 45 HB2 0.03 -0.01 0.15 -0.04 1.90 2.02 1xwnA9 ARG 45 HB3 0.08 -0.00 0.14 -0.04 1.80 1.98 1xwnA9 ARG 45 HG2 0.07 0.01 0.03 -0.04 1.67 1.74 1xwnA9 ARG 45 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.60 1xwnA9 ARG 45 HD2 0.25 0.00 -0.20 -0.04 3.22 3.24 1xwnA9 ARG 45 HD3 0.18 0.03 -0.23 -0.04 3.22 3.16 1xwnA9 GLY 46 H 0.09 0.18 -0.23 -0.55 8.43 7.92 1xwnA9 GLY 46 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1xwnA9 GLY 46 HA3 0.03 0.19 0.95 -0.51 4.01 4.67 1xwnA9 TYR 47 H 0.16 0.40 0.33 -0.55 8.29 8.64 1xwnA9 TYR 47 HA 0.00 0.28 0.90 -0.75 4.56 5.00 1xwnA9 TYR 47 HB2 -0.01 0.01 0.08 -0.04 3.06 3.11 1xwnA9 TYR 47 HB3 0.01 -0.08 -0.05 -0.04 2.98 2.82 1xwnA9 TYR 47 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.04 1xwnA9 TYR 47 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1xwnA9 TYR 48 H 0.21 0.14 0.01 -0.55 8.29 8.09 1xwnA9 TYR 48 HA -0.03 0.07 0.38 -0.75 4.56 4.22 1xwnA9 TYR 48 HB2 -0.08 -0.04 -0.08 -0.04 3.06 2.82 1xwnA9 TYR 48 HB3 -0.03 0.04 -0.08 -0.04 2.98 2.87 1xwnA9 TYR 48 HD2 -0.08 0.01 -0.09 -0.04 7.15 6.95 1xwnA9 TYR 48 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1xwnA9 ASN 49 H 0.09 0.05 -0.27 -0.55 8.53 7.85 1xwnA9 ASN 49 HA -0.04 -0.03 0.19 -0.75 4.76 4.12 1xwnA9 ASN 49 HB2 0.00 0.12 -0.02 -0.04 2.88 2.94 1xwnA9 ASN 49 HB3 0.04 -0.07 -0.03 -0.04 2.79 2.70 1xwnA9 ASN 49 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1xwnA9 ASN 49 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1xwnA9 GLY 50 H -0.11 0.32 0.28 -0.55 8.43 8.38 1xwnA9 GLY 50 HA2 -0.06 -0.04 0.37 -0.51 4.01 3.77 1xwnA9 GLY 50 HA3 -0.07 0.21 0.79 -0.51 4.01 4.43 1xwnA9 THR 51 H -0.19 0.41 0.05 -0.55 8.28 8.01 1xwnA9 THR 51 HA -0.14 0.07 0.39 -0.75 4.39 3.95 1xwnA9 THR 51 HB -0.44 -0.09 -0.05 -0.04 4.32 3.71 1xwnA9 THR 51 HG23 -0.22 -0.01 -0.13 -0.04 1.22 0.81 1xwnA9 LYS 52 H -0.21 0.24 0.16 -0.55 8.42 8.05 1xwnA9 LYS 52 HA -0.11 -0.04 0.75 -0.75 4.32 4.17 1xwnA9 LYS 52 HB2 -0.05 0.13 -0.25 -0.04 1.87 1.66 1xwnA9 LYS 52 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.68 1xwnA9 LYS 52 HG2 0.04 0.10 0.23 -0.04 1.46 1.80 1xwnA9 LYS 52 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 1xwnA9 LYS 52 HD2 0.08 0.06 -0.38 -0.04 1.69 1.41 1xwnA9 LYS 52 HD3 0.08 -0.03 0.01 -0.04 1.68 1.71 1xwnA9 LYS 52 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 1xwnA9 LYS 52 HE3 0.04 -0.07 -0.15 -0.04 2.99 2.77 1xwnA9 PHE 53 H 0.13 0.31 0.20 -0.55 8.34 8.43 1xwnA9 PHE 53 HA -0.02 0.00 0.57 -0.75 4.62 4.42 1xwnA9 PHE 53 HB2 0.03 0.09 0.20 -0.04 3.15 3.43 1xwnA9 PHE 53 HB3 0.06 0.01 -0.01 -0.04 3.06 3.08 1xwnA9 PHE 53 HD2 0.05 0.12 -0.18 -0.04 7.28 7.23 1xwnA9 PHE 53 HE2 0.07 0.02 -0.19 -0.04 7.38 7.24 1xwnA9 PHE 53 HZ 0.09 -0.02 -0.11 -0.04 7.32 7.24 1xwnA9 HIS 54 H 0.04 0.17 0.40 -0.55 8.41 8.47 1xwnA9 HIS 54 HA 0.07 0.19 0.82 -0.75 4.63 4.95 1xwnA9 HIS 54 HB2 0.03 -0.00 0.23 -0.04 3.26 3.48 1xwnA9 HIS 54 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 1xwnA9 HIS 54 HD2 0.00 -0.01 0.09 -0.04 6.97 7.01 1xwnA9 HIS 54 HE1 0.02 -0.11 -0.07 -0.04 7.75 7.54 1xwnA9 ARG 55 H 0.36 0.10 -0.12 -0.55 8.46 8.26 1xwnA9 ARG 55 HA 0.11 0.37 0.81 -0.75 4.34 4.88 1xwnA9 ARG 55 HB2 0.27 -0.03 0.08 -0.04 1.90 2.18 1xwnA9 ARG 55 HB3 0.14 -0.10 0.04 -0.04 1.80 1.83 1xwnA9 ARG 55 HG2 -0.17 0.15 -0.17 -0.04 1.67 1.43 1xwnA9 ARG 55 HG3 -0.04 -0.10 -0.02 -0.04 1.67 1.48 1xwnA9 ARG 55 HD2 0.04 -0.13 0.08 -0.04 3.22 3.17 1xwnA9 ARG 55 HD3 0.01 0.36 0.32 -0.04 3.22 3.86 1xwnA9 ILE 56 H 0.10 0.39 -0.00 -0.55 8.25 8.19 1xwnA9 ILE 56 HA 0.10 0.11 0.90 -0.75 4.18 4.54 1xwnA9 ILE 56 HB 0.05 0.01 -0.04 -0.04 1.89 1.87 1xwnA9 ILE 56 HG12 -0.04 -0.01 -0.13 -0.04 1.49 1.27 1xwnA9 ILE 56 HG13 0.09 0.15 -0.50 -0.04 1.21 0.91 1xwnA9 ILE 56 HG23 -0.01 0.03 -0.29 -0.04 0.93 0.62 1xwnA9 ILE 56 HD13 0.12 -0.01 -0.24 -0.04 0.88 0.71 1xwnA9 ILE 57 H 0.12 0.50 0.15 -0.55 8.25 8.47 1xwnA9 ILE 57 HA 0.08 0.15 0.84 -0.75 4.18 4.49 1xwnA9 ILE 57 HB 0.22 0.00 0.28 -0.04 1.89 2.36 1xwnA9 ILE 57 HG12 0.11 -0.00 -0.01 -0.04 1.49 1.54 1xwnA9 ILE 57 HG13 0.08 0.02 -0.14 -0.04 1.21 1.14 1xwnA9 ILE 57 HG23 0.10 -0.01 -0.01 -0.04 0.93 0.97 1xwnA9 ILE 57 HD13 0.13 0.08 -0.05 -0.04 0.88 1.00 1xwnA9 LYS 58 H 0.06 0.32 -0.09 -0.55 8.42 8.15 1xwnA9 LYS 58 HA 0.04 0.19 0.31 -0.75 4.32 4.11 1xwnA9 LYS 58 HB2 0.04 -0.01 -0.15 -0.04 1.87 1.71 1xwnA9 LYS 58 HB3 0.07 -0.02 0.04 -0.04 1.79 1.84 1xwnA9 LYS 58 HG2 0.04 -0.11 0.03 -0.04 1.46 1.37 1xwnA9 LYS 58 HG3 0.03 0.32 0.09 -0.04 1.46 1.85 1xwnA9 LYS 58 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1xwnA9 LYS 58 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1xwnA9 LYS 58 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1xwnA9 LYS 58 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1xwnA9 ASP 59 H 0.08 0.17 0.03 -0.55 8.40 8.13 1xwnA9 ASP 59 HA 0.07 0.12 0.58 -0.75 4.63 4.65 1xwnA9 ASP 59 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 1xwnA9 ASP 59 HB3 0.08 0.02 0.19 -0.04 2.70 2.95 1xwnA9 PHE 60 H 0.20 0.57 -0.53 -0.55 8.34 8.03 1xwnA9 PHE 60 HA 0.08 0.09 0.97 -0.75 4.62 5.00 1xwnA9 PHE 60 HB2 0.07 -0.03 -0.13 -0.04 3.15 3.02 1xwnA9 PHE 60 HB3 0.08 0.07 0.17 -0.04 3.06 3.34 1xwnA9 PHE 60 HD2 0.10 0.03 -0.02 -0.04 7.28 7.35 1xwnA9 PHE 60 HE2 0.18 0.01 -0.07 -0.04 7.38 7.46 1xwnA9 PHE 60 HZ 0.35 -0.03 -0.05 -0.04 7.32 7.55 1xwnA9 MET 61 H 0.26 0.40 0.18 -0.55 8.47 8.76 1xwnA9 MET 61 HA 0.12 0.27 0.66 -0.75 4.52 4.82 1xwnA9 MET 61 HB2 0.30 -0.03 -0.16 -0.04 2.15 2.22 1xwnA9 MET 61 HB3 0.03 0.08 -0.18 -0.04 2.03 1.91 1xwnA9 MET 61 HG2 0.27 0.00 -0.14 -0.04 2.63 2.72 1xwnA9 MET 61 HG3 0.25 -0.02 0.08 -0.04 2.56 2.83 1xwnA9 MET 61 HE3 0.14 0.00 -0.28 -0.04 2.10 1.93 1xwnA9 ILE 62 H 0.18 0.57 0.17 -0.55 8.25 8.62 1xwnA9 ILE 62 HA 0.18 0.19 1.01 -0.75 4.18 4.80 1xwnA9 ILE 62 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 1xwnA9 ILE 62 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.35 1xwnA9 ILE 62 HG13 0.06 -0.16 -0.64 -0.04 1.21 0.43 1xwnA9 ILE 62 HG23 -0.16 0.05 0.02 -0.04 0.93 0.79 1xwnA9 ILE 62 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.66 1xwnA9 GLN 63 H 0.27 0.28 0.19 -0.55 8.47 8.67 1xwnA9 GLN 63 HA 0.36 0.35 1.10 -0.75 4.36 5.42 1xwnA9 GLN 63 HB2 0.20 -0.07 -0.18 -0.04 2.15 2.07 1xwnA9 GLN 63 HB3 0.26 -0.05 -0.11 -0.04 2.02 2.07 1xwnA9 GLN 63 HG2 0.24 0.04 0.12 -0.04 2.40 2.76 1xwnA9 GLN 63 HG3 0.23 -0.01 -0.16 -0.04 2.39 2.41 1xwnA9 GLN 63 HE21 0.01 0.03 -0.08 -0.04 6.97 6.89 1xwnA9 GLN 63 HE22 0.05 -0.04 -0.13 -0.04 7.69 7.53 1xwnA9 GLY 64 H 0.20 0.50 0.25 -0.55 8.43 8.84 1xwnA9 GLY 64 HA2 -0.20 0.09 0.84 -0.51 4.01 4.23 1xwnA9 GLY 64 HA3 -0.44 0.03 0.30 -0.51 4.01 3.39 1xwnA9 GLY 65 H -0.30 0.29 0.17 -0.55 8.43 8.05 1xwnA9 GLY 65 HA2 -0.09 0.27 0.61 -0.51 4.01 4.29 1xwnA9 GLY 65 HA3 -0.13 -0.11 0.28 -0.51 4.01 3.54 1xwnA9 ASP 66 H -0.08 0.17 0.02 -0.55 8.40 7.96 1xwnA9 ASP 66 HA -0.03 0.04 0.33 -0.75 4.63 4.22 1xwnA9 ASP 66 HB2 0.00 -0.06 -0.33 -0.04 2.71 2.28 1xwnA9 ASP 66 HB3 0.01 0.08 0.37 -0.04 2.70 3.12 1xwnA9 PRO 67 HA -0.04 0.10 0.40 -0.51 4.44 4.40 1xwnA9 PRO 67 HB2 0.10 0.31 0.17 -0.04 2.28 2.82 1xwnA9 PRO 67 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 1xwnA9 PRO 67 HG2 0.24 0.07 -0.01 -0.04 2.03 2.29 1xwnA9 PRO 67 HG3 0.14 -0.01 -0.04 -0.04 2.03 2.08 1xwnA9 PRO 67 HD2 0.01 0.08 0.09 -0.04 3.68 3.83 1xwnA9 PRO 67 HD3 -0.01 0.01 0.10 -0.04 3.65 3.71 1xwnA9 THR 68 H 0.02 0.36 -0.24 -0.55 8.28 7.88 1xwnA9 THR 68 HA 0.10 0.28 0.92 -0.75 4.39 4.94 1xwnA9 THR 68 HB 0.04 -0.29 0.14 -0.04 4.32 4.17 1xwnA9 THR 68 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 1xwnA9 GLY 69 H 0.02 -0.00 0.21 -0.55 8.43 8.11 1xwnA9 GLY 69 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1xwnA9 GLY 69 HA3 0.00 0.28 0.84 -0.51 4.01 4.62 1xwnA9 THR 70 H 0.02 -0.14 0.15 -0.55 8.28 7.77 1xwnA9 THR 70 HA 0.01 0.31 0.94 -0.75 4.39 4.90 1xwnA9 THR 70 HB 0.02 0.12 -0.07 -0.04 4.32 4.34 1xwnA9 THR 70 HG23 0.02 -0.07 0.04 -0.04 1.22 1.17 1xwnA9 GLY 71 H 0.02 -0.05 0.10 -0.55 8.43 7.96 1xwnA9 GLY 71 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 1xwnA9 GLY 71 HA3 0.01 0.28 0.90 -0.51 4.01 4.69 1xwnA9 ARG 72 H 0.01 0.21 -0.19 -0.55 8.46 7.94 1xwnA9 ARG 72 HA 0.01 0.24 0.83 -0.75 4.34 4.66 1xwnA9 ARG 72 HB2 0.00 0.01 0.04 -0.04 1.90 1.92 1xwnA9 ARG 72 HB3 0.00 0.01 0.20 -0.04 1.80 1.97 1xwnA9 ARG 72 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.63 1xwnA9 ARG 72 HG3 -0.00 0.08 -0.02 -0.04 1.67 1.69 1xwnA9 ARG 72 HD2 0.00 0.04 -0.30 -0.04 3.22 2.92 1xwnA9 ARG 72 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.07 1xwnA9 GLY 73 H 0.01 0.03 -0.25 -0.55 8.43 7.68 1xwnA9 GLY 73 HA2 0.01 0.25 0.90 -0.51 4.01 4.66 1xwnA9 GLY 73 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 1xwnA9 GLY 74 H -0.01 0.29 -0.06 -0.55 8.43 8.10 1xwnA9 GLY 74 HA2 -0.02 0.14 0.92 -0.51 4.01 4.54 1xwnA9 GLY 74 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.71 1xwnA9 ALA 75 H -0.04 0.15 0.02 -0.55 8.40 7.98 1xwnA9 ALA 75 HA -0.01 0.30 0.91 -0.75 4.34 4.78 1xwnA9 ALA 75 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1xwnA9 SER 76 H -0.01 0.47 0.20 -0.55 8.46 8.57 1xwnA9 SER 76 HA -0.13 0.16 0.81 -0.75 4.49 4.58 1xwnA9 SER 76 HB2 0.07 0.13 -0.10 -0.04 3.95 4.01 1xwnA9 SER 76 HB3 0.15 0.23 -0.01 -0.04 3.93 4.26 1xwnA9 ILE 77 H -0.23 0.18 0.11 -0.55 8.25 7.76 1xwnA9 ILE 77 HA -0.14 0.11 0.34 -0.75 4.18 3.74 1xwnA9 ILE 77 HB -0.25 0.05 -0.01 -0.04 1.89 1.64 1xwnA9 ILE 77 HG12 -0.39 0.04 0.09 -0.04 1.49 1.18 1xwnA9 ILE 77 HG13 -0.81 -0.20 0.08 -0.04 1.21 0.24 1xwnA9 ILE 77 HG23 -0.16 0.02 -0.01 -0.04 0.93 0.74 1xwnA9 ILE 77 HD13 -0.80 0.02 -0.08 -0.04 0.88 -0.03 1xwnA9 TYR 78 H -0.28 0.00 -0.29 -0.55 8.29 7.17 1xwnA9 TYR 78 HA -0.08 0.10 0.44 -0.75 4.56 4.28 1xwnA9 TYR 78 HB2 -0.24 -0.00 -0.09 -0.04 3.06 2.68 1xwnA9 TYR 78 HB3 -0.19 0.01 -0.04 -0.04 2.98 2.71 1xwnA9 TYR 78 HD2 -0.42 0.04 -0.06 -0.04 7.15 6.66 1xwnA9 TYR 78 HE2 -0.16 0.06 -0.04 -0.04 6.85 6.67 1xwnA9 GLY 79 H 0.07 0.14 -0.35 -0.55 8.43 7.74 1xwnA9 GLY 79 HA2 0.04 0.08 0.21 -0.51 4.01 3.83 1xwnA9 GLY 79 HA3 0.08 0.10 0.63 -0.51 4.01 4.31 1xwnA9 LYS 80 H 0.06 0.15 0.15 -0.55 8.42 8.22 1xwnA9 LYS 80 HA 0.03 0.04 0.53 -0.75 4.32 4.16 1xwnA9 LYS 80 HB2 0.03 -0.02 0.17 -0.04 1.87 2.01 1xwnA9 LYS 80 HB3 0.03 0.00 0.15 -0.04 1.79 1.94 1xwnA9 LYS 80 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1xwnA9 LYS 80 HG3 0.01 0.06 -0.01 -0.04 1.46 1.47 1xwnA9 LYS 80 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1xwnA9 LYS 80 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1xwnA9 LYS 80 HE2 0.00 0.12 0.06 -0.04 2.99 3.14 1xwnA9 LYS 80 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1xwnA9 GLN 81 H 0.09 0.15 0.06 -0.55 8.47 8.22 1xwnA9 GLN 81 HA 0.06 0.27 0.58 -0.75 4.36 4.52 1xwnA9 GLN 81 HB2 -0.08 0.04 0.22 -0.04 2.15 2.29 1xwnA9 GLN 81 HB3 -0.03 0.12 0.01 -0.04 2.02 2.07 1xwnA9 GLN 81 HG2 -0.01 0.00 -0.08 -0.04 2.40 2.27 1xwnA9 GLN 81 HG3 0.02 -0.16 -0.00 -0.04 2.39 2.21 1xwnA9 GLN 81 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.83 1xwnA9 GLN 81 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1xwnA9 PHE 82 H -0.37 0.07 0.14 -0.55 8.34 7.63 1xwnA9 PHE 82 HA -0.00 0.19 0.69 -0.75 4.62 4.74 1xwnA9 PHE 82 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.12 1xwnA9 PHE 82 HB3 0.00 0.08 -0.19 -0.04 3.06 2.91 1xwnA9 PHE 82 HD2 0.02 0.12 -0.29 -0.04 7.28 7.09 1xwnA9 PHE 82 HE2 0.06 0.04 -0.17 -0.04 7.38 7.27 1xwnA9 PHE 82 HZ 0.09 0.02 -0.13 -0.04 7.32 7.26 1xwnA9 GLU 83 H 0.19 0.14 0.11 -0.55 8.60 8.49 1xwnA9 GLU 83 HA -0.01 0.01 0.58 -0.75 4.29 4.11 1xwnA9 GLU 83 HB2 0.07 -0.03 0.17 -0.04 2.09 2.26 1xwnA9 GLU 83 HB3 0.05 0.14 -0.01 -0.04 1.99 2.14 1xwnA9 GLU 83 HG2 0.01 -0.03 0.08 -0.04 2.34 2.37 1xwnA9 GLU 83 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1xwnA9 ASP 84 H -0.04 0.03 0.19 -0.55 8.40 8.02 1xwnA9 ASP 84 HA -0.03 0.05 0.36 -0.75 4.63 4.26 1xwnA9 ASP 84 HB2 -0.05 -0.08 0.11 -0.04 2.71 2.65 1xwnA9 ASP 84 HB3 0.00 0.04 -0.06 -0.04 2.70 2.64 1xwnA9 GLU 85 H 0.08 0.14 0.16 -0.55 8.60 8.43 1xwnA9 GLU 85 HA 0.06 0.19 0.90 -0.75 4.29 4.68 1xwnA9 GLU 85 HB2 0.13 -0.03 0.05 -0.04 2.09 2.20 1xwnA9 GLU 85 HB3 0.11 -0.02 0.03 -0.04 1.99 2.07 1xwnA9 GLU 85 HG2 0.11 0.14 0.03 -0.04 2.34 2.57 1xwnA9 GLU 85 HG3 0.06 -0.03 0.09 -0.04 2.34 2.43 1xwnA9 LEU 86 H 0.02 0.23 0.12 -0.55 8.37 8.19 1xwnA9 LEU 86 HA 0.02 0.12 0.93 -0.75 4.35 4.66 1xwnA9 LEU 86 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.53 1xwnA9 LEU 86 HB3 -0.09 0.08 -0.09 -0.04 1.64 1.50 1xwnA9 LEU 86 HG -0.00 -0.00 -0.15 -0.04 1.64 1.45 1xwnA9 LEU 86 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 1xwnA9 LEU 86 HD23 -0.09 0.04 -0.01 -0.04 0.89 0.78 1xwnA9 HIS 87 H 0.04 0.09 0.10 -0.55 8.41 8.10 1xwnA9 HIS 87 HA -0.28 0.09 0.42 -0.75 4.63 4.11 1xwnA9 HIS 87 HB2 -0.33 -0.02 -0.06 -0.04 3.26 2.81 1xwnA9 HIS 87 HB3 -0.39 -0.07 0.08 -0.04 3.20 2.78 1xwnA9 HIS 87 HD2 -0.03 -0.06 0.12 -0.04 6.97 6.96 1xwnA9 HIS 87 HE1 -0.00 0.09 -0.06 -0.04 7.75 7.74 1xwnA9 PRO 88 HA -0.06 0.14 0.47 -0.51 4.44 4.48 1xwnA9 PRO 88 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 1xwnA9 PRO 88 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1xwnA9 PRO 88 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 1xwnA9 PRO 88 HG3 0.08 0.05 0.09 -0.04 2.03 2.22 1xwnA9 PRO 88 HD2 -0.01 0.00 0.19 -0.04 3.68 3.82 1xwnA9 PRO 88 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 1xwnA9 ASP 89 H 0.09 0.09 -0.14 -0.55 8.40 7.89 1xwnA9 ASP 89 HA 0.10 0.13 0.50 -0.75 4.63 4.60 1xwnA9 ASP 89 HB2 0.05 0.00 0.03 -0.04 2.71 2.75 1xwnA9 ASP 89 HB3 0.04 0.17 -0.08 -0.04 2.70 2.79 1xwnA9 LEU 90 H 0.22 0.31 0.09 -0.55 8.37 8.45 1xwnA9 LEU 90 HA -0.00 0.14 0.65 -0.75 4.35 4.39 1xwnA9 LEU 90 HB2 -0.43 -0.03 -0.10 -0.04 1.64 1.04 1xwnA9 LEU 90 HB3 -0.29 0.05 0.11 -0.04 1.64 1.47 1xwnA9 LEU 90 HG -0.03 0.17 -0.17 -0.04 1.64 1.57 1xwnA9 LEU 90 HD13 -0.53 -0.03 -0.03 -0.04 0.93 0.31 1xwnA9 LEU 90 HD23 -0.10 0.01 0.10 -0.04 0.89 0.86 1xwnA9 LYS 91 H -0.08 0.15 0.18 -0.55 8.42 8.12 1xwnA9 LYS 91 HA 0.02 0.26 0.92 -0.75 4.32 4.77 1xwnA9 LYS 91 HB2 0.00 0.04 -0.09 -0.04 1.87 1.78 1xwnA9 LYS 91 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.68 1xwnA9 LYS 91 HG2 -0.01 -0.07 -0.09 -0.04 1.46 1.26 1xwnA9 LYS 91 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1xwnA9 LYS 91 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 1xwnA9 LYS 91 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1xwnA9 LYS 91 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1xwnA9 LYS 91 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 1xwnA9 PHE 92 H 0.08 0.22 0.01 -0.55 8.34 8.09 1xwnA9 PHE 92 HA -0.10 0.15 0.80 -0.75 4.62 4.71 1xwnA9 PHE 92 HB2 -0.09 0.05 -0.12 -0.04 3.15 2.95 1xwnA9 PHE 92 HB3 -0.11 0.01 0.19 -0.04 3.06 3.11 1xwnA9 PHE 92 HD2 -0.12 -0.05 -0.18 -0.04 7.28 6.88 1xwnA9 PHE 92 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.20 1xwnA9 PHE 92 HZ -0.03 0.01 -0.07 -0.04 7.32 7.18 1xwnA9 THR 93 H -0.13 0.22 -0.10 -0.55 8.28 7.71 1xwnA9 THR 93 HA -0.03 0.07 0.34 -0.75 4.39 4.02 1xwnA9 THR 93 HB -0.12 0.09 -0.03 -0.04 4.32 4.23 1xwnA9 THR 93 HG23 -0.05 0.02 0.00 -0.04 1.22 1.15 1xwnA9 GLY 94 H -0.26 0.03 -0.59 -0.55 8.43 7.06 1xwnA9 GLY 94 HA2 0.10 0.01 0.21 -0.51 4.01 3.82 1xwnA9 GLY 94 HA3 -0.03 0.06 0.68 -0.51 4.01 4.21 1xwnA9 ALA 95 H -0.07 0.21 -0.66 -0.55 8.40 7.33 1xwnA9 ALA 95 HA -0.05 0.10 0.19 -0.75 4.34 3.82 1xwnA9 ALA 95 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 1xwnA9 GLY 96 H -0.08 0.38 0.39 -0.55 8.43 8.57 1xwnA9 GLY 96 HA2 -0.10 -0.04 0.40 -0.51 4.01 3.77 1xwnA9 GLY 96 HA3 -0.10 0.10 0.57 -0.51 4.01 4.07 1xwnA9 ILE 97 H -0.17 0.44 0.20 -0.55 8.25 8.18 1xwnA9 ILE 97 HA -0.28 0.10 0.92 -0.75 4.18 4.17 1xwnA9 ILE 97 HB -0.59 -0.00 -0.01 -0.04 1.89 1.24 1xwnA9 ILE 97 HG12 -0.32 0.15 -1.01 -0.04 1.49 0.28 1xwnA9 ILE 97 HG13 -0.78 -0.26 -0.25 -0.04 1.21 -0.13 1xwnA9 ILE 97 HG23 -0.77 0.00 0.01 -0.04 0.93 0.13 1xwnA9 ILE 97 HD13 -0.30 0.05 -0.21 -0.04 0.88 0.38 1xwnA9 LEU 98 H -0.29 0.35 0.16 -0.55 8.37 8.04 1xwnA9 LEU 98 HA -0.14 0.24 0.77 -0.75 4.35 4.47 1xwnA9 LEU 98 HB2 -0.43 -0.06 -0.50 -0.04 1.64 0.62 1xwnA9 LEU 98 HB3 -0.80 -0.06 -0.08 -0.04 1.64 0.66 1xwnA9 LEU 98 HG -0.09 0.11 -0.28 -0.04 1.64 1.34 1xwnA9 LEU 98 HD13 -0.24 -0.01 -0.30 -0.04 0.93 0.34 1xwnA9 LEU 98 HD23 0.25 0.01 -0.23 -0.04 0.89 0.88 1xwnA9 ALA 99 H -0.35 0.44 0.12 -0.55 8.40 8.06 1xwnA9 ALA 99 HA 0.19 -0.10 0.99 -0.75 4.34 4.68 1xwnA9 ALA 99 HB3 0.04 -0.00 -0.14 -0.04 1.41 1.27 1xwnA9 MET 100 H 0.36 0.25 -0.05 -0.55 8.47 8.48 1xwnA9 MET 100 HA 0.21 0.05 0.68 -0.75 4.52 4.71 1xwnA9 MET 100 HB2 0.18 -0.04 0.05 -0.04 2.15 2.29 1xwnA9 MET 100 HB3 0.16 -0.01 0.11 -0.04 2.03 2.24 1xwnA9 MET 100 HG2 -0.01 0.14 0.09 -0.04 2.63 2.81 1xwnA9 MET 100 HG3 0.11 -0.08 -0.00 -0.04 2.56 2.55 1xwnA9 MET 100 HE3 -0.03 -0.02 -0.06 -0.04 2.10 1.95 1xwnA9 ALA 101 H 0.02 0.27 0.26 -0.55 8.40 8.41 1xwnA9 ALA 101 HA 0.03 0.17 0.88 -0.75 4.34 4.67 1xwnA9 ALA 101 HB3 -0.40 0.00 -0.02 -0.04 1.41 0.95 1xwnA9 ASN 102 H -0.01 0.24 0.16 -0.55 8.53 8.37 1xwnA9 ASN 102 HA -0.10 0.04 0.83 -0.75 4.76 4.78 1xwnA9 ASN 102 HB2 -0.08 0.26 0.17 -0.04 2.88 3.18 1xwnA9 ASN 102 HB3 -0.07 -0.01 -0.15 -0.04 2.79 2.52 1xwnA9 ASN 102 HD21 -0.05 0.09 -0.06 -0.04 7.03 6.96 1xwnA9 ASN 102 HD22 -0.00 -0.04 -0.24 -0.04 7.74 7.42 1xwnA9 ALA 103 H -0.07 0.35 0.27 -0.55 8.40 8.40 1xwnA9 ALA 103 HA -0.02 0.14 0.75 -0.75 4.34 4.47 1xwnA9 ALA 103 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1xwnA9 GLY 104 H -0.04 0.27 0.20 -0.55 8.43 8.31 1xwnA9 GLY 104 HA2 -0.02 0.17 0.59 -0.51 4.01 4.24 1xwnA9 GLY 104 HA3 -0.02 0.07 0.26 -0.51 4.01 3.80 1xwnA9 PRO 105 HA -0.02 -0.01 0.39 -0.51 4.44 4.29 1xwnA9 PRO 105 HB2 -0.02 0.04 0.07 -0.04 2.28 2.34 1xwnA9 PRO 105 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1xwnA9 PRO 105 HG2 -0.02 0.05 0.08 -0.04 2.03 2.11 1xwnA9 PRO 105 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1xwnA9 PRO 105 HD2 -0.02 0.13 0.17 -0.04 3.68 3.92 1xwnA9 PRO 105 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 1xwnA9 ASP 106 H -0.04 0.10 0.22 -0.55 8.40 8.13 1xwnA9 ASP 106 HA -0.07 -0.09 0.39 -0.75 4.63 4.11 1xwnA9 ASP 106 HB2 -0.02 0.07 -0.43 -0.04 2.71 2.28 1xwnA9 ASP 106 HB3 -0.03 0.02 0.18 -0.04 2.70 2.84 1xwnA9 THR 107 H -0.09 0.35 -0.25 -0.55 8.28 7.74 1xwnA9 THR 107 HA -0.12 0.14 0.89 -0.75 4.39 4.55 1xwnA9 THR 107 HB -0.06 -0.23 0.13 -0.04 4.32 4.12 1xwnA9 THR 107 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1xwnA9 ASN 108 H -0.39 0.12 0.11 -0.55 8.53 7.83 1xwnA9 ASN 108 HA -0.24 0.04 0.88 -0.75 4.76 4.70 1xwnA9 ASN 108 HB2 -1.77 -0.01 -0.04 -0.04 2.88 1.02 1xwnA9 ASN 108 HB3 -0.45 0.04 -0.00 -0.04 2.79 2.34 1xwnA9 ASN 108 HD21 -0.21 0.04 -0.28 -0.04 7.03 6.55 1xwnA9 ASN 108 HD22 -0.18 -0.09 -0.10 -0.04 7.74 7.33 1xwnA9 GLY 109 H -0.16 0.09 0.11 -0.55 8.43 7.92 1xwnA9 GLY 109 HA2 -0.02 0.35 0.78 -0.51 4.01 4.61 1xwnA9 GLY 109 HA3 -0.09 -0.08 0.32 -0.51 4.01 3.66 1xwnA9 SER 110 H -0.16 0.08 0.06 -0.55 8.46 7.90 1xwnA9 SER 110 HA -0.29 0.19 0.60 -0.75 4.49 4.24 1xwnA9 SER 110 HB2 -0.10 -0.11 0.11 -0.04 3.95 3.81 1xwnA9 SER 110 HB3 -0.08 0.03 0.18 -0.04 3.93 4.03 1xwnA9 GLN 111 H -0.49 0.16 0.08 -0.55 8.47 7.67 1xwnA9 GLN 111 HA -0.36 0.29 0.87 -0.75 4.36 4.41 1xwnA9 GLN 111 HB2 -0.17 -0.09 -0.07 -0.04 2.15 1.77 1xwnA9 GLN 111 HB3 -0.17 0.03 -0.20 -0.04 2.02 1.65 1xwnA9 GLN 111 HG2 0.02 0.03 -0.22 -0.04 2.40 2.18 1xwnA9 GLN 111 HG3 -0.05 -0.01 -0.33 -0.04 2.39 1.96 1xwnA9 GLN 111 HE21 0.15 0.00 -0.15 -0.04 6.97 6.93 1xwnA9 GLN 111 HE22 0.16 0.08 -0.12 -0.04 7.69 7.77 1xwnA9 PHE 112 H 0.00 0.25 0.05 -0.55 8.34 8.09 1xwnA9 PHE 112 HA 0.10 0.11 0.76 -0.75 4.62 4.84 1xwnA9 PHE 112 HB2 0.24 0.01 -0.05 -0.04 3.15 3.31 1xwnA9 PHE 112 HB3 0.26 0.02 -0.14 -0.04 3.06 3.16 1xwnA9 PHE 112 HD2 -0.35 0.04 -0.10 -0.04 7.28 6.83 1xwnA9 PHE 112 HE2 -0.35 0.01 -0.11 -0.04 7.38 6.89 1xwnA9 PHE 112 HZ -0.12 0.00 -0.11 -0.04 7.32 7.05 1xwnA9 PHE 113 H 0.31 0.42 0.18 -0.55 8.34 8.69 1xwnA9 PHE 113 HA 0.22 0.31 0.93 -0.75 4.62 5.32 1xwnA9 PHE 113 HB2 0.12 -0.02 -0.25 -0.04 3.15 2.97 1xwnA9 PHE 113 HB3 0.07 -0.04 -0.13 -0.04 3.06 2.92 1xwnA9 PHE 113 HD2 0.03 -0.04 -0.13 -0.04 7.28 7.10 1xwnA9 PHE 113 HE2 0.06 0.02 -0.19 -0.04 7.38 7.24 1xwnA9 PHE 113 HZ 0.26 0.04 -0.12 -0.04 7.32 7.46 1xwnA9 VAL 114 H 0.24 0.85 0.29 -0.55 8.24 9.07 1xwnA9 VAL 114 HA -0.07 0.33 1.01 -0.75 4.13 4.65 1xwnA9 VAL 114 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 1xwnA9 VAL 114 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 1xwnA9 VAL 114 HG23 0.07 -0.01 0.13 -0.04 0.95 1.10 1xwnA9 THR 115 H -0.08 0.22 0.23 -0.55 8.28 8.09 1xwnA9 THR 115 HA 0.04 0.19 0.90 -0.75 4.39 4.78 1xwnA9 THR 115 HB 0.02 0.17 0.12 -0.04 4.32 4.59 1xwnA9 THR 115 HG23 0.30 -0.02 -0.03 -0.04 1.22 1.43 1xwnA9 LEU 116 H -0.02 0.53 0.13 -0.55 8.37 8.47 1xwnA9 LEU 116 HA -0.03 -0.09 0.96 -0.75 4.35 4.43 1xwnA9 LEU 116 HB2 0.05 0.04 -0.34 -0.04 1.64 1.34 1xwnA9 LEU 116 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1xwnA9 LEU 116 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 1xwnA9 LEU 116 HD13 -0.03 -0.02 -0.30 -0.04 0.93 0.54 1xwnA9 LEU 116 HD23 0.03 0.03 -0.35 -0.04 0.89 0.56 1xwnA9 ALA 117 H -0.03 0.11 0.13 -0.55 8.40 8.06 1xwnA9 ALA 117 HA 0.04 0.18 0.83 -0.75 4.34 4.64 1xwnA9 ALA 117 HB3 0.21 0.06 0.13 -0.04 1.41 1.77 1xwnA9 PRO 118 HA -0.08 0.25 0.60 -0.51 4.44 4.70 1xwnA9 PRO 118 HB2 -0.07 -0.04 0.11 -0.04 2.28 2.23 1xwnA9 PRO 118 HB3 -0.03 0.08 0.19 -0.04 2.02 2.23 1xwnA9 PRO 118 HG2 0.07 0.01 0.19 -0.04 2.03 2.26 1xwnA9 PRO 118 HG3 0.04 0.04 0.14 -0.04 2.03 2.21 1xwnA9 PRO 118 HD2 0.09 0.10 0.23 -0.04 3.68 4.06 1xwnA9 PRO 118 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 1xwnA9 THR 119 H -0.14 0.22 0.01 -0.55 8.28 7.82 1xwnA9 THR 119 HA -1.46 0.12 0.77 -0.75 4.39 3.06 1xwnA9 THR 119 HB -0.62 -0.12 0.07 -0.04 4.32 3.61 1xwnA9 THR 119 HG23 -0.35 0.02 -0.32 -0.04 1.22 0.53 1xwnA9 GLN 120 H -0.68 0.20 0.01 -0.55 8.47 7.45 1xwnA9 GLN 120 HA -0.15 0.20 0.60 -0.75 4.36 4.26 1xwnA9 GLN 120 HB2 -0.10 -0.02 0.11 -0.04 2.15 2.09 1xwnA9 GLN 120 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 1xwnA9 GLN 120 HG2 0.01 0.15 0.00 -0.04 2.40 2.52 1xwnA9 GLN 120 HG3 -0.07 -0.00 -0.00 -0.04 2.39 2.28 1xwnA9 GLN 120 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1xwnA9 GLN 120 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1xwnA9 TRP 121 H -0.53 0.08 -0.04 -0.55 7.97 6.93 1xwnA9 TRP 121 HA -0.02 0.13 0.34 -0.75 4.62 4.32 1xwnA9 TRP 121 HB2 -0.01 0.05 0.00 -0.04 3.23 3.23 1xwnA9 TRP 121 HB3 0.00 0.02 0.08 -0.04 3.23 3.29 1xwnA9 TRP 121 HD1 -0.02 0.05 -0.32 -0.04 7.22 6.89 1xwnA9 TRP 121 HE1 0.13 0.04 -0.05 -0.04 10.20 10.28 1xwnA9 TRP 121 HE3 0.03 -0.00 0.03 -0.04 7.59 7.61 1xwnA9 TRP 121 HZ2 0.22 0.03 0.02 -0.04 7.44 7.67 1xwnA9 TRP 121 HZ3 0.05 0.01 0.03 -0.04 7.13 7.18 1xwnA9 TRP 121 HH2 0.10 0.04 0.05 -0.04 7.19 7.34 1xwnA9 LEU 122 H -0.57 0.08 -0.63 -0.55 8.37 6.70 1xwnA9 LEU 122 HA 0.05 0.09 0.49 -0.75 4.35 4.23 1xwnA9 LEU 122 HB2 -0.38 0.08 -0.01 -0.04 1.64 1.30 1xwnA9 LEU 122 HB3 -0.20 -0.01 0.04 -0.04 1.64 1.43 1xwnA9 LEU 122 HG 0.45 -0.03 -0.08 -0.04 1.64 1.93 1xwnA9 LEU 122 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 1xwnA9 LEU 122 HD23 0.05 -0.00 0.01 -0.04 0.89 0.91 1xwnA9 ASP 123 H -0.26 0.45 -0.63 -0.55 8.40 7.41 1xwnA9 ASP 123 HA -0.29 0.10 0.54 -0.75 4.63 4.23 1xwnA9 ASP 123 HB2 -0.30 -0.06 0.13 -0.04 2.71 2.44 1xwnA9 ASP 123 HB3 -0.04 0.13 0.23 -0.04 2.70 2.98 1xwnA9 GLY 124 H -0.05 0.32 -0.29 -0.55 8.43 7.86 1xwnA9 GLY 124 HA2 0.04 0.15 0.63 -0.51 4.01 4.31 1xwnA9 GLY 124 HA3 0.00 0.03 0.19 -0.51 4.01 3.72 1xwnA9 LYS 125 H -0.09 0.13 0.11 -0.55 8.42 8.02 1xwnA9 LYS 125 HA -0.10 0.08 0.43 -0.75 4.32 3.98 1xwnA9 LYS 125 HB2 -0.36 0.01 0.05 -0.04 1.87 1.53 1xwnA9 LYS 125 HB3 -0.16 -0.00 0.11 -0.04 1.79 1.69 1xwnA9 LYS 125 HG2 -0.21 0.00 0.12 -0.04 1.46 1.33 1xwnA9 LYS 125 HG3 -0.51 -0.01 0.09 -0.04 1.46 0.99 1xwnA9 LYS 125 HD2 -0.59 -0.01 -0.03 -0.04 1.69 1.02 1xwnA9 LYS 125 HD3 -0.90 0.00 -0.07 -0.04 1.68 0.66 1xwnA9 LYS 125 HE2 -0.13 -0.00 0.01 -0.04 2.99 2.82 1xwnA9 LYS 125 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1xwnA9 HIS 126 H -0.02 0.08 -0.09 -0.55 8.41 7.84 1xwnA9 HIS 126 HA 0.12 0.18 0.92 -0.75 4.63 5.10 1xwnA9 HIS 126 HB2 0.39 -0.01 -0.03 -0.04 3.26 3.57 1xwnA9 HIS 126 HB3 0.51 0.12 -0.15 -0.04 3.20 3.64 1xwnA9 HIS 126 HD2 -0.82 0.00 -0.07 -0.04 6.97 6.04 1xwnA9 HIS 126 HE1 -0.07 0.07 -0.03 -0.04 7.75 7.68 1xwnA9 THR 127 H 0.28 0.33 0.21 -0.55 8.28 8.54 1xwnA9 THR 127 HA 0.28 0.12 0.78 -0.75 4.39 4.81 1xwnA9 THR 127 HB 0.16 0.08 0.22 -0.04 4.32 4.74 1xwnA9 THR 127 HG23 0.13 0.00 0.04 -0.04 1.22 1.35 1xwnA9 ILE 128 H 0.03 0.05 0.16 -0.55 8.25 7.94 1xwnA9 ILE 128 HA 0.09 0.10 0.63 -0.75 4.18 4.25 1xwnA9 ILE 128 HB -0.32 -0.02 0.04 -0.04 1.89 1.56 1xwnA9 ILE 128 HG12 -0.56 -0.04 0.09 -0.04 1.49 0.94 1xwnA9 ILE 128 HG13 -0.44 0.01 0.02 -0.04 1.21 0.76 1xwnA9 ILE 128 HG23 -0.14 0.04 0.11 -0.04 0.93 0.89 1xwnA9 ILE 128 HD13 0.02 0.03 -0.13 -0.04 0.88 0.75 1xwnA9 PHE 129 H 0.08 0.20 0.34 -0.55 8.34 8.41 1xwnA9 PHE 129 HA 0.20 -0.03 0.46 -0.75 4.62 4.49 1xwnA9 PHE 129 HB2 0.11 -0.04 0.18 -0.04 3.15 3.36 1xwnA9 PHE 129 HB3 0.13 -0.02 -0.35 -0.04 3.06 2.78 1xwnA9 PHE 129 HD2 -0.05 -0.11 -0.46 -0.04 7.28 6.61 1xwnA9 PHE 129 HE2 -0.42 -0.02 -0.28 -0.04 7.38 6.62 1xwnA9 PHE 129 HZ -0.63 0.02 -0.20 -0.04 7.32 6.47 1xwnA9 GLY 130 H -0.46 0.73 0.48 -0.55 8.43 8.64 1xwnA9 GLY 130 HA2 -0.54 0.24 0.91 -0.51 4.01 4.11 1xwnA9 GLY 130 HA3 -1.07 0.03 0.39 -0.51 4.01 2.85 1xwnA9 ARG 131 H -0.41 0.36 0.37 -0.55 8.46 8.22 1xwnA9 ARG 131 HA -0.22 0.13 0.98 -0.75 4.34 4.47 1xwnA9 ARG 131 HB2 -0.20 -0.01 -0.07 -0.04 1.90 1.59 1xwnA9 ARG 131 HB3 -0.21 -0.04 -0.00 -0.04 1.80 1.51 1xwnA9 ARG 131 HG2 -0.15 0.08 0.20 -0.04 1.67 1.76 1xwnA9 ARG 131 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.54 1xwnA9 ARG 131 HD2 -0.14 -0.13 -0.36 -0.04 3.22 2.55 1xwnA9 ARG 131 HD3 -0.12 0.23 -0.07 -0.04 3.22 3.22 1xwnA9 VAL 132 H -0.17 0.48 0.04 -0.55 8.24 8.04 1xwnA9 VAL 132 HA -0.15 0.20 0.89 -0.75 4.13 4.32 1xwnA9 VAL 132 HB -0.12 0.01 0.05 -0.04 2.12 2.03 1xwnA9 VAL 132 HG13 -0.08 -0.02 -0.25 -0.04 0.97 0.57 1xwnA9 VAL 132 HG23 -0.13 -0.02 -0.48 -0.04 0.95 0.28 1xwnA9 CYS 133 H -0.13 0.25 0.03 -0.55 8.50 8.10 1xwnA9 CYS 133 HA -0.08 0.21 0.76 -0.75 4.58 4.71 1xwnA9 CYS 133 HB2 -0.10 -0.01 0.01 -0.04 2.97 2.83 1xwnA9 CYS 133 HB3 -0.09 -0.03 0.11 -0.04 2.97 2.92 1xwnA9 GLN 134 H -0.11 0.25 0.12 -0.55 8.47 8.19 1xwnA9 GLN 134 HA -0.07 0.16 0.98 -0.75 4.36 4.68 1xwnA9 GLN 134 HB2 -0.11 0.00 0.19 -0.04 2.15 2.19 1xwnA9 GLN 134 HB3 -0.12 0.02 0.17 -0.04 2.02 2.05 1xwnA9 GLN 134 HG2 -0.05 0.01 0.06 -0.04 2.40 2.38 1xwnA9 GLN 134 HG3 -0.05 0.02 -0.08 -0.04 2.39 2.24 1xwnA9 GLN 134 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1xwnA9 GLN 134 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1xwnA9 GLY 135 H -0.07 0.14 0.09 -0.55 8.43 8.04 1xwnA9 GLY 135 HA2 -0.06 0.11 0.35 -0.51 4.01 3.90 1xwnA9 GLY 135 HA3 -0.07 0.22 0.55 -0.51 4.01 4.20 1xwnA9 ILE 136 H -0.06 0.20 -0.05 -0.55 8.25 7.79 1xwnA9 ILE 136 HA -0.05 0.09 0.32 -0.75 4.18 3.79 1xwnA9 ILE 136 HB -0.06 0.15 0.09 -0.04 1.89 2.03 1xwnA9 ILE 136 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.28 1xwnA9 ILE 136 HG13 -0.05 -0.03 0.10 -0.04 1.21 1.19 1xwnA9 ILE 136 HG23 -0.04 0.01 0.00 -0.04 0.93 0.86 1xwnA9 ILE 136 HD13 -0.05 0.03 -0.09 -0.04 0.88 0.73 1xwnA9 GLY 137 H -0.04 0.04 -0.35 -0.55 8.43 7.53 1xwnA9 GLY 137 HA2 -0.02 0.11 0.43 -0.51 4.01 4.01 1xwnA9 GLY 137 HA3 -0.03 0.09 0.25 -0.51 4.01 3.82 1xwnA9 MET 138 H -0.04 0.22 -0.21 -0.55 8.47 7.90 1xwnA9 MET 138 HA -0.03 0.13 0.49 -0.75 4.52 4.35 1xwnA9 MET 138 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1xwnA9 MET 138 HB3 -0.03 0.07 -0.06 -0.04 2.03 1.98 1xwnA9 MET 138 HG2 -0.02 0.00 0.01 -0.04 2.63 2.58 1xwnA9 MET 138 HG3 -0.01 0.06 -0.12 -0.04 2.56 2.44 1xwnA9 MET 138 HE3 -0.00 -0.01 -0.16 -0.04 2.10 1.89 1xwnA9 VAL 139 H -0.05 0.22 -0.43 -0.55 8.24 7.43 1xwnA9 VAL 139 HA -0.13 0.15 0.60 -0.75 4.13 4.00 1xwnA9 VAL 139 HB -0.06 0.04 0.02 -0.04 2.12 2.08 1xwnA9 VAL 139 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 1xwnA9 VAL 139 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.62 1xwnA9 ASN 140 H -0.04 0.56 0.03 -0.55 8.53 8.54 1xwnA9 ASN 140 HA -0.02 0.08 0.42 -0.75 4.76 4.49 1xwnA9 ASN 140 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.82 1xwnA9 ASN 140 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1xwnA9 ASN 140 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.91 1xwnA9 ASN 140 HD22 -0.02 -0.09 -0.06 -0.04 7.74 7.54 1xwnA9 ARG 141 H -0.03 0.31 -0.35 -0.55 8.46 7.83 1xwnA9 ARG 141 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1xwnA9 ARG 141 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 1xwnA9 ARG 141 HB3 -0.02 0.09 0.10 -0.04 1.80 1.93 1xwnA9 ARG 141 HG2 -0.03 -0.08 -0.06 -0.04 1.67 1.46 1xwnA9 ARG 141 HG3 -0.04 -0.02 -0.19 -0.04 1.67 1.38 1xwnA9 ARG 141 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 1xwnA9 ARG 141 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 1xwnA9 VAL 142 H -0.05 0.25 -0.68 -0.55 8.24 7.22 1xwnA9 VAL 142 HA -0.03 0.04 0.34 -0.75 4.13 3.73 1xwnA9 VAL 142 HB -0.11 0.10 -0.02 -0.04 2.12 2.05 1xwnA9 VAL 142 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1xwnA9 VAL 142 HG23 -0.13 0.02 -0.00 -0.04 0.95 0.80 1xwnA9 GLY 143 H -0.02 0.31 -0.35 -0.55 8.43 7.83 1xwnA9 GLY 143 HA2 0.02 0.12 0.44 -0.51 4.01 4.07 1xwnA9 GLY 143 HA3 0.02 -0.02 -0.06 -0.51 4.01 3.44 1xwnA9 MET 144 H 0.00 0.40 -0.21 -0.55 8.47 8.11 1xwnA9 MET 144 HA 0.01 0.02 0.48 -0.75 4.52 4.28 1xwnA9 MET 144 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1xwnA9 MET 144 HB3 0.01 -0.02 0.05 -0.04 2.03 2.02 1xwnA9 MET 144 HG2 0.01 -0.07 -0.07 -0.04 2.63 2.46 1xwnA9 MET 144 HG3 0.00 0.05 -0.22 -0.04 2.56 2.36 1xwnA9 MET 144 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1xwnA9 VAL 145 H 0.00 0.33 -0.40 -0.55 8.24 7.63 1xwnA9 VAL 145 HA 0.01 0.05 0.53 -0.75 4.13 3.97 1xwnA9 VAL 145 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1xwnA9 VAL 145 HG13 0.00 0.03 0.07 -0.04 0.97 1.03 1xwnA9 VAL 145 HG23 0.01 -0.04 0.09 -0.04 0.95 0.97 1xwnA9 GLU 146 H 0.01 0.15 -0.91 -0.55 8.60 7.31 1xwnA9 GLU 146 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 1xwnA9 GLU 146 HB2 0.01 -0.03 -0.39 -0.04 2.09 1.63 1xwnA9 GLU 146 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 1xwnA9 GLU 146 HG2 0.01 -0.06 0.17 -0.04 2.34 2.41 1xwnA9 GLU 146 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1xwnA9 THR 147 H 0.01 0.17 0.24 -0.55 8.28 8.16 1xwnA9 THR 147 HA 0.02 0.16 0.75 -0.75 4.39 4.57 1xwnA9 THR 147 HB 0.02 -0.07 0.20 -0.04 4.32 4.44 1xwnA9 THR 147 HG23 0.03 0.05 -0.02 -0.04 1.22 1.23 1xwnA9 ASN 148 H 0.02 0.49 0.28 -0.55 8.53 8.78 1xwnA9 ASN 148 HA 0.01 0.21 0.70 -0.75 4.76 4.92 1xwnA9 ASN 148 HB2 0.02 0.19 0.06 -0.04 2.88 3.10 1xwnA9 ASN 148 HB3 0.02 -0.18 0.05 -0.04 2.79 2.64 1xwnA9 ASN 148 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 1xwnA9 ASN 148 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1xwnA9 SER 149 H 0.01 0.21 0.13 -0.55 8.46 8.26 1xwnA9 SER 149 HA 0.01 0.19 0.69 -0.75 4.49 4.62 1xwnA9 SER 149 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 1xwnA9 SER 149 HB3 0.00 0.03 0.25 -0.04 3.93 4.17 1xwnA9 GLN 150 H 0.01 0.01 -0.65 -0.55 8.47 7.30 1xwnA9 GLN 150 HA 0.00 0.18 0.58 -0.75 4.36 4.37 1xwnA9 GLN 150 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.02 1xwnA9 GLN 150 HB3 0.00 0.06 0.15 -0.04 2.02 2.20 1xwnA9 GLN 150 HG2 0.00 0.06 0.06 -0.04 2.40 2.47 1xwnA9 GLN 150 HG3 0.00 -0.06 -0.59 -0.04 2.39 1.71 1xwnA9 GLN 150 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1xwnA9 GLN 150 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1xwnA9 ASP 151 H 0.02 0.17 -0.02 -0.55 8.40 8.02 1xwnA9 ASP 151 HA 0.03 0.08 0.33 -0.75 4.63 4.31 1xwnA9 ASP 151 HB2 0.02 -0.04 -0.30 -0.04 2.71 2.34 1xwnA9 ASP 151 HB3 0.02 0.14 0.29 -0.04 2.70 3.12 1xwnA9 ARG 152 H 0.03 -0.12 -0.09 -0.55 8.46 7.73 1xwnA9 ARG 152 HA 0.06 0.33 0.91 -0.75 4.34 4.88 1xwnA9 ARG 152 HB2 0.03 -0.24 -0.02 -0.04 1.90 1.63 1xwnA9 ARG 152 HB3 0.04 0.17 -0.04 -0.04 1.80 1.92 1xwnA9 ARG 152 HG2 0.04 0.17 -0.03 -0.04 1.67 1.81 1xwnA9 ARG 152 HG3 0.02 -0.00 -0.19 -0.04 1.67 1.45 1xwnA9 ARG 152 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1xwnA9 ARG 152 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.09 1xwnA9 PRO 153 HA 0.03 0.10 0.56 -0.51 4.44 4.63 1xwnA9 PRO 153 HB2 0.04 0.05 -0.03 -0.04 2.28 2.29 1xwnA9 PRO 153 HB3 0.04 -0.02 0.06 -0.04 2.02 2.07 1xwnA9 PRO 153 HG2 0.06 0.08 0.13 -0.04 2.03 2.26 1xwnA9 PRO 153 HG3 0.10 0.18 0.12 -0.04 2.03 2.39 1xwnA9 PRO 153 HD2 0.07 0.09 0.23 -0.04 3.68 4.02 1xwnA9 PRO 153 HD3 0.09 0.14 0.13 -0.04 3.65 3.97 1xwnA9 VAL 154 H 0.02 0.28 0.23 -0.55 8.24 8.22 1xwnA9 VAL 154 HA 0.02 0.07 0.55 -0.75 4.13 4.02 1xwnA9 VAL 154 HB 0.01 0.12 0.10 -0.04 2.12 2.31 1xwnA9 VAL 154 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.90 1xwnA9 VAL 154 HG23 0.01 0.03 -0.19 -0.04 0.95 0.77 1xwnA9 ASP 155 H 0.02 0.00 -0.01 -0.55 8.40 7.86 1xwnA9 ASP 155 HA 0.01 0.17 0.60 -0.75 4.63 4.65 1xwnA9 ASP 155 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1xwnA9 ASP 155 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 1xwnA9 ASP 156 H 0.02 0.15 0.04 -0.55 8.40 8.06 1xwnA9 ASP 156 HA 0.03 0.24 0.87 -0.75 4.63 5.02 1xwnA9 ASP 156 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 1xwnA9 ASP 156 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1xwnA9 VAL 157 H 0.06 0.33 -0.02 -0.55 8.24 8.05 1xwnA9 VAL 157 HA 0.06 0.12 0.98 -0.75 4.13 4.53 1xwnA9 VAL 157 HB 0.01 0.01 -0.08 -0.04 2.12 2.02 1xwnA9 VAL 157 HG13 0.09 0.01 0.09 -0.04 0.97 1.11 1xwnA9 VAL 157 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.92 1xwnA9 LYS 158 H 0.06 0.14 0.18 -0.55 8.42 8.25 1xwnA9 LYS 158 HA 0.05 0.07 0.80 -0.75 4.32 4.49 1xwnA9 LYS 158 HB2 -0.03 0.31 0.17 -0.04 1.87 2.28 1xwnA9 LYS 158 HB3 0.02 0.04 -0.17 -0.04 1.79 1.64 1xwnA9 LYS 158 HG2 0.02 -0.16 -0.08 -0.04 1.46 1.19 1xwnA9 LYS 158 HG3 -0.01 0.06 -0.25 -0.04 1.46 1.22 1xwnA9 LYS 158 HD2 0.00 0.09 -0.11 -0.04 1.69 1.63 1xwnA9 LYS 158 HD3 0.02 -0.04 -0.18 -0.04 1.68 1.43 1xwnA9 LYS 158 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1xwnA9 LYS 158 HE3 -0.00 0.03 -0.11 -0.04 2.99 2.87 1xwnA9 ILE 159 H -0.10 0.73 0.20 -0.55 8.25 8.53 1xwnA9 ILE 159 HA -0.03 -0.05 1.01 -0.75 4.18 4.36 1xwnA9 ILE 159 HB -0.29 0.09 0.09 -0.04 1.89 1.74 1xwnA9 ILE 159 HG12 -0.12 0.01 -0.14 -0.04 1.49 1.20 1xwnA9 ILE 159 HG13 -0.13 -0.15 -0.31 -0.04 1.21 0.58 1xwnA9 ILE 159 HG23 -0.10 -0.01 -0.24 -0.04 0.93 0.54 1xwnA9 ILE 159 HD13 -0.62 0.02 -0.16 -0.04 0.88 0.07 1xwnA9 ILE 160 H -0.01 0.15 0.35 -0.55 8.25 8.20 1xwnA9 ILE 160 HA -0.01 0.20 0.90 -0.75 4.18 4.51 1xwnA9 ILE 160 HB 0.02 0.02 0.01 -0.04 1.89 1.90 1xwnA9 ILE 160 HG12 0.02 -0.20 -0.17 -0.04 1.49 1.11 1xwnA9 ILE 160 HG13 0.03 0.17 -0.01 -0.04 1.21 1.36 1xwnA9 ILE 160 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.73 1xwnA9 ILE 160 HD13 0.03 0.01 -0.16 -0.04 0.88 0.71 1xwnA9 LYS 161 H 0.01 0.43 0.30 -0.55 8.42 8.61 1xwnA9 LYS 161 HA 0.07 0.19 0.81 -0.75 4.32 4.64 1xwnA9 LYS 161 HB2 0.04 -0.07 0.09 -0.04 1.87 1.89 1xwnA9 LYS 161 HB3 0.18 -0.00 0.08 -0.04 1.79 2.00 1xwnA9 LYS 161 HG2 0.07 0.17 -0.58 -0.04 1.46 1.08 1xwnA9 LYS 161 HG3 0.07 0.01 -0.13 -0.04 1.46 1.37 1xwnA9 LYS 161 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 1xwnA9 LYS 161 HD3 0.16 0.02 -0.01 -0.04 1.68 1.81 1xwnA9 LYS 161 HE2 0.06 0.06 -0.05 -0.04 2.99 3.02 1xwnA9 LYS 161 HE3 0.07 -0.02 -0.07 -0.04 2.99 2.92 1xwnA9 ALA 162 H 0.11 0.29 0.07 -0.55 8.40 8.33 1xwnA9 ALA 162 HA -0.07 0.04 0.73 -0.75 4.34 4.29 1xwnA9 ALA 162 HB3 0.25 0.01 -0.08 -0.04 1.41 1.56 1xwnA9 TYR 163 H -0.32 0.50 0.27 -0.55 8.29 8.18 1xwnA9 TYR 163 HA 0.10 0.13 0.64 -0.75 4.56 4.67 1xwnA9 TYR 163 HB2 0.06 0.07 0.15 -0.04 3.06 3.31 1xwnA9 TYR 163 HB3 0.07 0.07 -0.03 -0.04 2.98 3.04 1xwnA9 TYR 163 HD2 0.07 0.13 -0.22 -0.04 7.15 7.09 1xwnA9 TYR 163 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 1xwnA9 PRO 164 HA 0.18 0.03 0.59 -0.51 4.44 4.74 1xwnA9 PRO 164 HB2 0.13 0.00 -0.02 -0.04 2.28 2.35 1xwnA9 PRO 164 HB3 0.18 0.09 0.08 -0.04 2.02 2.32 1xwnA9 PRO 164 HG2 0.12 0.05 0.07 -0.04 2.03 2.23 1xwnA9 PRO 164 HG3 0.15 0.04 0.06 -0.04 2.03 2.25 1xwnA9 PRO 164 HD2 0.18 0.12 0.21 -0.04 3.68 4.15 1xwnA9 PRO 164 HD3 0.21 0.16 0.26 -0.04 3.65 4.24 1xwnA9 SER 165 H 0.14 0.46 0.25 -0.55 8.46 8.77 1xwnA9 SER 165 HA -0.01 0.14 0.89 -0.75 4.49 4.75 1xwnA9 SER 165 HB2 0.17 -0.16 -0.19 -0.04 3.95 3.73 1xwnA9 SER 165 HB3 0.03 -0.00 0.05 -0.04 3.93 3.96 1xwnA9 GLY 166 H -0.01 0.13 -0.02 -0.55 8.43 7.98 1xwnA9 GLY 166 HA2 -0.01 0.14 0.50 -0.51 4.01 4.13 1xwnA9 GLY 166 HA3 -0.01 0.07 0.21 -0.51 4.01 3.77