============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 1 0.900 -2.811 17.407 17.478 -99.200 -91.000 TYR 2 0.840 -9.561 16.116 12.788 -99.200 -91.000 TYR 5 0.840 -4.744 5.713 6.075 -99.200 -91.000 TYR 10 0.840 -13.830 -1.033 -5.576 -99.200 -91.000 TYR 21 0.840 -15.665 -5.126 4.551 -99.200 -91.000 PHE 27 1.000 -6.345 1.763 5.935 -99.200 -91.000 TRP 30 1.040 2.848 0.143 6.976 -99.200 -91.000 TRP6 30 1.020 4.158 -1.448 8.126 -99.200 -91.000 PHE 38 1.000 -10.474 3.331 11.797 -99.200 -91.000 PHE 52 1.000 -6.413 0.519 -10.825 -99.200 -91.000 HIS 57 0.900 1.801 3.985 -20.866 -99.200 -91.000 HIS 61 0.900 2.653 13.527 -16.307 -99.200 -91.000 PHE 63 1.000 1.643 7.331 -11.974 -99.200 -91.000 HIS 72 0.900 8.346 8.908 -7.465 -99.200 -91.000 PHE 74 1.000 9.166 13.640 -0.388 -99.200 -91.000 HIS 85 0.900 3.222 3.146 -7.829 -99.200 -91.000 PHE 86 1.000 -2.460 -2.746 -6.295 -99.200 -91.000 PHE 91 1.000 -0.087 -10.142 -14.545 -99.200 -91.000 TRP 92 1.040 -7.598 -8.437 -12.470 -99.200 -91.000 TRP6 92 1.020 -6.847 -10.084 -13.982 -99.200 -91.000 HIS 95 0.900 0.311 -16.266 -0.853 -99.200 -91.000 PHE 102 1.000 -4.332 -8.748 2.973 -99.200 -91.000 HIS 107 0.900 8.324 -3.388 0.433 -99.200 -91.000 HIS 111 0.900 9.856 1.459 -0.659 -99.200 -91.000 HIS 117 0.900 12.495 -3.441 1.756 -99.200 -91.000 PHE 126 1.000 15.083 -12.861 0.250 -99.200 -91.000 TYR 129 0.840 4.436 -12.558 -1.990 -99.200 -91.000 TYR 131 0.840 6.091 -19.657 0.085 -99.200 -91.000 PHE 137 1.000 -5.468 -9.956 8.219 -99.200 -91.000 TYR 151 0.840 7.001 3.662 21.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9cA16 HIS 112 HA -0.20 -0.06 0.20 -0.75 4.63 3.82 2k9cA16 HIS 112 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.28 2k9cA16 HIS 112 HB3 -0.04 0.03 0.01 -0.04 3.20 3.17 2k9cA16 HIS 112 HD2 -0.03 0.04 0.01 -0.04 6.97 6.94 2k9cA16 HIS 112 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 2k9cA16 TYR 113 H -0.53 0.19 0.14 -0.55 8.29 7.54 2k9cA16 TYR 113 HA 0.04 0.14 0.73 -0.75 4.56 4.72 2k9cA16 TYR 113 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.98 2k9cA16 TYR 113 HB3 0.01 0.09 -0.13 -0.04 2.98 2.91 2k9cA16 TYR 113 HD2 0.01 0.03 -0.28 -0.04 7.15 6.86 2k9cA16 TYR 113 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 2k9cA16 ILE 114 H 0.18 0.10 0.20 -0.55 8.25 8.19 2k9cA16 ILE 114 HA 0.11 0.17 0.97 -0.75 4.18 4.67 2k9cA16 ILE 114 HB 0.12 -0.10 0.10 -0.04 1.89 1.97 2k9cA16 ILE 114 HG12 0.07 -0.07 -0.26 -0.04 1.49 1.20 2k9cA16 ILE 114 HG13 0.05 0.15 0.01 -0.04 1.21 1.38 2k9cA16 ILE 114 HG23 -0.04 -0.00 0.00 -0.04 0.93 0.85 2k9cA16 ILE 114 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.75 2k9cA16 THR 115 H 0.04 0.11 0.20 -0.55 8.28 8.08 2k9cA16 THR 115 HA 0.07 0.07 0.82 -0.75 4.39 4.60 2k9cA16 THR 115 HB 0.01 0.03 -0.05 -0.04 4.32 4.27 2k9cA16 THR 115 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 2k9cA16 TYR 116 H 0.17 -0.08 0.34 -0.55 8.29 8.18 2k9cA16 TYR 116 HA -0.05 0.18 0.99 -0.75 4.56 4.93 2k9cA16 TYR 116 HB2 0.17 0.30 0.10 -0.04 3.06 3.59 2k9cA16 TYR 116 HB3 0.02 -0.08 -0.03 -0.04 2.98 2.85 2k9cA16 TYR 116 HD2 -0.13 0.08 -0.15 -0.04 7.15 6.91 2k9cA16 TYR 116 HE2 0.06 0.00 -0.09 -0.04 6.85 6.79 2k9cA16 ARG 117 H 0.02 0.25 0.15 -0.55 8.46 8.33 2k9cA16 ARG 117 HA 0.01 0.16 0.95 -0.75 4.34 4.70 2k9cA16 ARG 117 HB2 0.01 0.11 -0.04 -0.04 1.90 1.93 2k9cA16 ARG 117 HB3 -0.01 0.02 0.04 -0.04 1.80 1.80 2k9cA16 ARG 117 HG2 0.01 -0.17 0.17 -0.04 1.67 1.64 2k9cA16 ARG 117 HG3 0.01 0.14 0.05 -0.04 1.67 1.82 2k9cA16 ARG 117 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.24 2k9cA16 ARG 117 HD3 0.01 -0.09 0.07 -0.04 3.22 3.17 2k9cA16 ILE 118 H -0.01 0.08 0.12 -0.55 8.25 7.89 2k9cA16 ILE 118 HA -0.06 0.09 0.33 -0.75 4.18 3.79 2k9cA16 ILE 118 HB 0.05 -0.06 0.02 -0.04 1.89 1.86 2k9cA16 ILE 118 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.43 2k9cA16 ILE 118 HG13 -0.00 0.03 0.03 -0.04 1.21 1.23 2k9cA16 ILE 118 HG23 0.07 0.01 -0.12 -0.04 0.93 0.86 2k9cA16 ILE 118 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 2k9cA16 ASN 119 H 0.04 0.15 0.05 -0.55 8.53 8.23 2k9cA16 ASN 119 HA 0.01 0.14 0.71 -0.75 4.76 4.87 2k9cA16 ASN 119 HB2 0.10 -0.00 0.15 -0.04 2.88 3.09 2k9cA16 ASN 119 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 2k9cA16 ASN 119 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.92 2k9cA16 ASN 119 HD22 0.09 0.07 -0.07 -0.04 7.74 7.79 2k9cA16 ASN 120 H 0.02 0.13 -0.69 -0.55 8.53 7.44 2k9cA16 ASN 120 HA -0.12 -0.02 0.25 -0.75 4.76 4.11 2k9cA16 ASN 120 HB2 -0.11 -0.01 -0.29 -0.04 2.88 2.43 2k9cA16 ASN 120 HB3 -0.14 0.23 -0.01 -0.04 2.79 2.83 2k9cA16 ASN 120 HD21 -0.90 0.04 -0.17 -0.04 7.03 5.96 2k9cA16 ASN 120 HD22 -1.62 -0.00 -0.15 -0.04 7.74 5.93 2k9cA16 TYR 121 H -0.65 0.15 0.03 -0.55 8.29 7.27 2k9cA16 TYR 121 HA 0.03 0.18 0.88 -0.75 4.56 4.89 2k9cA16 TYR 121 HB2 -0.02 0.07 -0.01 -0.04 3.06 3.07 2k9cA16 TYR 121 HB3 -0.03 -0.01 -0.11 -0.04 2.98 2.80 2k9cA16 TYR 121 HD2 -0.04 0.02 -0.10 -0.04 7.15 7.00 2k9cA16 TYR 121 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 2k9cA16 THR 122 H 0.15 0.14 0.05 -0.55 8.28 8.07 2k9cA16 THR 122 HA 0.02 0.05 0.37 -0.75 4.39 4.07 2k9cA16 THR 122 HB 0.23 0.08 0.14 -0.04 4.32 4.73 2k9cA16 THR 122 HG23 0.16 -0.04 0.02 -0.04 1.22 1.32 2k9cA16 PRO 123 HA 0.13 0.14 0.36 -0.51 4.44 4.56 2k9cA16 PRO 123 HB2 0.20 -0.08 0.15 -0.04 2.28 2.51 2k9cA16 PRO 123 HB3 0.15 0.06 0.13 -0.04 2.02 2.32 2k9cA16 PRO 123 HG2 0.73 0.00 -0.04 -0.04 2.03 2.68 2k9cA16 PRO 123 HG3 0.31 0.04 0.05 -0.04 2.03 2.40 2k9cA16 PRO 123 HD2 0.39 0.11 0.18 -0.04 3.68 4.32 2k9cA16 PRO 123 HD3 0.10 0.16 0.17 -0.04 3.65 4.04 2k9cA16 ASP 124 H 0.01 0.12 0.08 -0.55 8.40 8.07 2k9cA16 ASP 124 HA -0.22 0.00 0.40 -0.75 4.63 4.06 2k9cA16 ASP 124 HB2 -1.11 0.03 -0.51 -0.04 2.71 1.08 2k9cA16 ASP 124 HB3 -0.63 -0.02 0.19 -0.04 2.70 2.20 2k9cA16 MET 125 H -0.12 0.58 0.15 -0.55 8.47 8.53 2k9cA16 MET 125 HA -0.08 0.05 0.46 -0.75 4.52 4.20 2k9cA16 MET 125 HB2 -0.02 0.07 0.10 -0.04 2.15 2.25 2k9cA16 MET 125 HB3 -0.00 0.05 -0.06 -0.04 2.03 1.98 2k9cA16 MET 125 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.60 2k9cA16 MET 125 HG3 -0.05 -0.06 0.11 -0.04 2.56 2.53 2k9cA16 MET 125 HE3 -0.09 0.00 -0.02 -0.04 2.10 1.96 2k9cA16 ASN 126 H -0.03 0.09 0.12 -0.55 8.53 8.17 2k9cA16 ASN 126 HA -0.02 0.11 0.43 -0.75 4.76 4.53 2k9cA16 ASN 126 HB2 -0.02 0.06 0.19 -0.04 2.88 3.07 2k9cA16 ASN 126 HB3 -0.03 -0.32 0.04 -0.04 2.79 2.44 2k9cA16 ASN 126 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 2k9cA16 ASN 126 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 2k9cA16 ARG 127 H -0.04 0.20 0.20 -0.55 8.46 8.26 2k9cA16 ARG 127 HA -0.03 0.22 0.36 -0.75 4.34 4.14 2k9cA16 ARG 127 HB2 -0.74 0.03 0.01 -0.04 1.90 1.17 2k9cA16 ARG 127 HB3 -0.05 0.12 0.10 -0.04 1.80 1.93 2k9cA16 ARG 127 HG2 -0.09 -0.07 0.17 -0.04 1.67 1.64 2k9cA16 ARG 127 HG3 -0.21 -0.01 0.00 -0.04 1.67 1.41 2k9cA16 ARG 127 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 2k9cA16 ARG 127 HD3 -0.06 0.02 0.03 -0.04 3.22 3.16 2k9cA16 GLU 128 H -0.12 0.10 -0.06 -0.55 8.60 7.98 2k9cA16 GLU 128 HA -0.27 0.13 0.46 -0.75 4.29 3.87 2k9cA16 GLU 128 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 2k9cA16 GLU 128 HB3 0.04 0.08 -0.03 -0.04 1.99 2.04 2k9cA16 GLU 128 HG2 -0.19 0.01 -0.01 -0.04 2.34 2.12 2k9cA16 GLU 128 HG3 -0.08 0.01 0.03 -0.04 2.34 2.25 2k9cA16 ASP 129 H -0.04 -0.02 -0.43 -0.55 8.40 7.37 2k9cA16 ASP 129 HA 0.05 0.13 0.42 -0.75 4.63 4.46 2k9cA16 ASP 129 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 2k9cA16 ASP 129 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 2k9cA16 VAL 130 H -0.03 0.57 -0.15 -0.55 8.24 8.08 2k9cA16 VAL 130 HA -0.04 0.04 0.50 -0.75 4.13 3.88 2k9cA16 VAL 130 HB 0.07 0.09 0.05 -0.04 2.12 2.30 2k9cA16 VAL 130 HG13 0.10 -0.01 0.01 -0.04 0.97 1.03 2k9cA16 VAL 130 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 2k9cA16 ASP 131 H -0.09 0.45 -0.22 -0.55 8.40 7.99 2k9cA16 ASP 131 HA -0.02 0.03 0.31 -0.75 4.63 4.19 2k9cA16 ASP 131 HB2 -0.31 0.08 0.24 -0.04 2.71 2.68 2k9cA16 ASP 131 HB3 -0.38 0.01 -0.05 -0.04 2.70 2.23 2k9cA16 TYR 132 H -0.14 0.44 -0.18 -0.55 8.29 7.86 2k9cA16 TYR 132 HA -0.05 0.04 0.36 -0.75 4.56 4.16 2k9cA16 TYR 132 HB2 -0.07 0.11 0.10 -0.04 3.06 3.16 2k9cA16 TYR 132 HB3 -0.07 0.01 -0.00 -0.04 2.98 2.88 2k9cA16 TYR 132 HD2 -0.05 0.05 0.02 -0.04 7.15 7.13 2k9cA16 TYR 132 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 2k9cA16 ALA 133 H -0.04 0.20 -0.54 -0.55 8.40 7.48 2k9cA16 ALA 133 HA -0.35 0.08 0.46 -0.75 4.34 3.77 2k9cA16 ALA 133 HB3 -0.40 0.05 0.18 -0.04 1.41 1.20 2k9cA16 ILE 134 H -0.03 0.79 0.13 -0.55 8.25 8.59 2k9cA16 ILE 134 HA 0.26 0.00 0.42 -0.75 4.18 4.11 2k9cA16 ILE 134 HB 0.20 -0.03 0.09 -0.04 1.89 2.11 2k9cA16 ILE 134 HG12 0.07 0.23 0.19 -0.04 1.49 1.93 2k9cA16 ILE 134 HG13 0.13 -0.03 -0.20 -0.04 1.21 1.07 2k9cA16 ILE 134 HG23 0.18 0.01 0.06 -0.04 0.93 1.15 2k9cA16 ILE 134 HD13 0.13 -0.10 -0.13 -0.04 0.88 0.74 2k9cA16 ARG 135 H 0.04 0.37 -0.66 -0.55 8.46 7.66 2k9cA16 ARG 135 HA 0.39 -0.04 0.32 -0.75 4.34 4.26 2k9cA16 ARG 135 HB2 0.08 0.09 0.08 -0.04 1.90 2.10 2k9cA16 ARG 135 HB3 0.01 0.28 0.06 -0.04 1.80 2.11 2k9cA16 ARG 135 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 2k9cA16 ARG 135 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.58 2k9cA16 ARG 135 HD2 0.23 -0.05 -0.07 -0.04 3.22 3.30 2k9cA16 ARG 135 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.16 2k9cA16 LYS 136 H -0.11 0.55 -0.33 -0.55 8.42 7.98 2k9cA16 LYS 136 HA -0.43 0.06 0.48 -0.75 4.32 3.68 2k9cA16 LYS 136 HB2 -0.39 0.12 0.14 -0.04 1.87 1.70 2k9cA16 LYS 136 HB3 -0.44 -0.01 -0.05 -0.04 1.79 1.25 2k9cA16 LYS 136 HG2 -1.54 -0.01 -0.06 -0.04 1.46 -0.19 2k9cA16 LYS 136 HG3 -0.53 -0.04 0.02 -0.04 1.46 0.87 2k9cA16 LYS 136 HD2 -0.18 -0.00 -0.04 -0.04 1.69 1.42 2k9cA16 LYS 136 HD3 -0.29 -0.01 -0.06 -0.04 1.68 1.28 2k9cA16 LYS 136 HE2 -0.25 0.04 0.00 -0.04 2.99 2.74 2k9cA16 LYS 136 HE3 0.16 -0.02 -0.03 -0.04 2.99 3.06 2k9cA16 ALA 137 H 0.03 0.32 -0.35 -0.55 8.40 7.86 2k9cA16 ALA 137 HA -0.22 0.03 0.38 -0.75 4.34 3.78 2k9cA16 ALA 137 HB3 0.13 -0.00 0.06 -0.04 1.41 1.55 2k9cA16 PHE 138 H 0.12 0.37 -0.05 -0.55 8.34 8.23 2k9cA16 PHE 138 HA -0.03 0.10 0.48 -0.75 4.62 4.41 2k9cA16 PHE 138 HB2 -0.02 0.03 0.04 -0.04 3.15 3.17 2k9cA16 PHE 138 HB3 -0.00 -0.00 0.07 -0.04 3.06 3.09 2k9cA16 PHE 138 HD2 -0.75 -0.01 -0.13 -0.04 7.28 6.35 2k9cA16 PHE 138 HE2 -0.39 -0.07 -0.10 -0.04 7.38 6.78 2k9cA16 PHE 138 HZ -0.22 -0.05 -0.12 -0.04 7.32 6.89 2k9cA16 GLN 139 H -0.99 0.27 -0.46 -0.55 8.47 6.74 2k9cA16 GLN 139 HA -0.76 0.04 0.35 -0.75 4.36 3.23 2k9cA16 GLN 139 HB2 -0.76 0.14 0.21 -0.04 2.15 1.70 2k9cA16 GLN 139 HB3 -0.48 -0.01 -0.04 -0.04 2.02 1.45 2k9cA16 GLN 139 HG2 -1.15 -0.04 -0.03 -0.04 2.40 1.14 2k9cA16 GLN 139 HG3 -0.69 -0.00 -0.04 -0.04 2.39 1.61 2k9cA16 GLN 139 HE21 -0.31 0.00 -0.04 -0.04 6.97 6.58 2k9cA16 GLN 139 HE22 -0.19 0.01 -0.02 -0.04 7.69 7.45 2k9cA16 VAL 140 H -0.51 0.31 -0.71 -0.55 8.24 6.78 2k9cA16 VAL 140 HA -0.39 0.04 0.38 -0.75 4.13 3.40 2k9cA16 VAL 140 HB -1.29 0.10 0.17 -0.04 2.12 1.06 2k9cA16 VAL 140 HG13 -1.40 -0.03 -0.06 -0.04 0.97 -0.56 2k9cA16 VAL 140 HG23 -0.51 0.02 0.13 -0.04 0.95 0.56 2k9cA16 TRP 141 H -0.46 0.27 -0.09 -0.55 7.97 7.15 2k9cA16 TRP 141 HA 0.03 0.11 0.61 -0.75 4.62 4.62 2k9cA16 TRP 141 HB2 0.10 0.09 0.02 -0.04 3.23 3.40 2k9cA16 TRP 141 HB3 0.07 -0.01 0.05 -0.04 3.23 3.31 2k9cA16 TRP 141 HD1 0.09 0.03 -0.09 -0.04 7.22 7.21 2k9cA16 TRP 141 HE1 0.03 0.29 0.07 -0.04 10.20 10.55 2k9cA16 TRP 141 HE3 0.02 0.06 -0.11 -0.04 7.59 7.52 2k9cA16 TRP 141 HZ2 0.00 0.03 -0.08 -0.04 7.44 7.35 2k9cA16 TRP 141 HZ3 0.01 -0.20 -0.39 -0.04 7.13 6.51 2k9cA16 TRP 141 HH2 -0.01 -0.17 -0.09 -0.04 7.19 6.89 2k9cA16 SER 142 H 0.04 0.32 -0.22 -0.55 8.46 8.06 2k9cA16 SER 142 HA 0.25 0.08 0.46 -0.75 4.49 4.53 2k9cA16 SER 142 HB2 0.25 -0.04 -0.05 -0.04 3.95 4.07 2k9cA16 SER 142 HB3 -0.14 0.06 0.07 -0.04 3.93 3.88 2k9cA16 ASN 143 H -0.04 0.39 -0.36 -0.55 8.53 7.98 2k9cA16 ASN 143 HA 0.04 0.04 0.42 -0.75 4.76 4.51 2k9cA16 ASN 143 HB2 -0.10 0.01 0.14 -0.04 2.88 2.89 2k9cA16 ASN 143 HB3 -0.05 0.08 0.08 -0.04 2.79 2.86 2k9cA16 ASN 143 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 2k9cA16 ASN 143 HD22 0.01 -0.07 0.05 -0.04 7.74 7.70 2k9cA16 VAL 144 H 0.12 0.03 -0.83 -0.55 8.24 7.01 2k9cA16 VAL 144 HA 0.08 0.15 0.87 -0.75 4.13 4.48 2k9cA16 VAL 144 HB 0.15 -0.05 -0.07 -0.04 2.12 2.10 2k9cA16 VAL 144 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 2k9cA16 VAL 144 HG23 0.26 0.00 0.12 -0.04 0.95 1.29 2k9cA16 THR 145 H 0.17 0.45 0.14 -0.55 8.28 8.49 2k9cA16 THR 145 HA 0.10 0.01 0.51 -0.75 4.39 4.26 2k9cA16 THR 145 HB 0.14 -0.02 -0.04 -0.04 4.32 4.35 2k9cA16 THR 145 HG23 0.17 -0.09 0.01 -0.04 1.22 1.26 2k9cA16 PRO 146 HA 0.08 0.11 0.36 -0.51 4.44 4.48 2k9cA16 PRO 146 HB2 0.07 -0.01 0.15 -0.04 2.28 2.45 2k9cA16 PRO 146 HB3 0.05 0.06 0.09 -0.04 2.02 2.19 2k9cA16 PRO 146 HG2 0.07 -0.00 0.05 -0.04 2.03 2.10 2k9cA16 PRO 146 HG3 0.05 0.12 -0.03 -0.04 2.03 2.13 2k9cA16 PRO 146 HD2 0.09 -0.02 0.03 -0.04 3.68 3.73 2k9cA16 PRO 146 HD3 0.06 0.16 0.03 -0.04 3.65 3.86 2k9cA16 LEU 147 H 0.15 0.69 0.31 -0.55 8.37 8.96 2k9cA16 LEU 147 HA 0.15 -0.01 0.63 -0.75 4.35 4.36 2k9cA16 LEU 147 HB2 0.33 0.03 -0.12 -0.04 1.64 1.84 2k9cA16 LEU 147 HB3 0.34 -0.01 -0.10 -0.04 1.64 1.83 2k9cA16 LEU 147 HG 0.11 0.21 -0.08 -0.04 1.64 1.84 2k9cA16 LEU 147 HD13 0.16 0.00 -0.48 -0.04 0.93 0.58 2k9cA16 LEU 147 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.82 2k9cA16 LYS 148 H 0.17 0.01 0.21 -0.55 8.42 8.25 2k9cA16 LYS 148 HA 0.09 0.24 0.92 -0.75 4.32 4.82 2k9cA16 LYS 148 HB2 0.05 -0.03 0.13 -0.04 1.87 1.98 2k9cA16 LYS 148 HB3 -0.17 -0.02 0.08 -0.04 1.79 1.64 2k9cA16 LYS 148 HG2 0.07 -0.03 -0.18 -0.04 1.46 1.28 2k9cA16 LYS 148 HG3 0.03 0.02 0.02 -0.04 1.46 1.48 2k9cA16 LYS 148 HD2 -0.20 -0.05 0.06 -0.04 1.69 1.45 2k9cA16 LYS 148 HD3 0.01 0.13 -0.06 -0.04 1.68 1.72 2k9cA16 LYS 148 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2k9cA16 LYS 148 HE3 -0.06 -0.04 0.00 -0.04 2.99 2.84 2k9cA16 PHE 149 H -0.61 0.18 0.14 -0.55 8.34 7.50 2k9cA16 PHE 149 HA 0.25 0.11 1.02 -0.75 4.62 5.25 2k9cA16 PHE 149 HB2 0.18 0.00 -0.03 -0.04 3.15 3.26 2k9cA16 PHE 149 HB3 0.28 0.04 -0.06 -0.04 3.06 3.28 2k9cA16 PHE 149 HD2 0.09 0.02 -0.01 -0.04 7.28 7.35 2k9cA16 PHE 149 HE2 0.03 0.03 0.03 -0.04 7.38 7.43 2k9cA16 PHE 149 HZ 0.02 0.00 0.02 -0.04 7.32 7.33 2k9cA16 SER 150 H 0.17 0.02 0.31 -0.55 8.46 8.41 2k9cA16 SER 150 HA 0.05 0.16 0.96 -0.75 4.49 4.91 2k9cA16 SER 150 HB2 -0.05 0.07 -0.07 -0.04 3.95 3.86 2k9cA16 SER 150 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 2k9cA16 LYS 151 H 0.06 0.16 0.09 -0.55 8.42 8.18 2k9cA16 LYS 151 HA 0.06 0.08 0.48 -0.75 4.32 4.19 2k9cA16 LYS 151 HB2 0.03 0.00 0.22 -0.04 1.87 2.09 2k9cA16 LYS 151 HB3 0.03 -0.01 0.08 -0.04 1.79 1.86 2k9cA16 LYS 151 HG2 0.10 0.00 0.03 -0.04 1.46 1.55 2k9cA16 LYS 151 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 2k9cA16 LYS 151 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 2k9cA16 LYS 151 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 2k9cA16 LYS 151 HE2 0.11 0.04 -0.11 -0.04 2.99 2.99 2k9cA16 LYS 151 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 2k9cA16 ILE 152 H 0.04 0.48 0.33 -0.55 8.25 8.55 2k9cA16 ILE 152 HA 0.01 0.11 0.87 -0.75 4.18 4.42 2k9cA16 ILE 152 HB 0.00 -0.01 -0.20 -0.04 1.89 1.64 2k9cA16 ILE 152 HG12 0.00 0.17 -0.15 -0.04 1.49 1.47 2k9cA16 ILE 152 HG13 0.00 -0.16 0.08 -0.04 1.21 1.09 2k9cA16 ILE 152 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2k9cA16 ILE 152 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2k9cA16 ASN 153 H 0.01 0.11 0.08 -0.55 8.53 8.18 2k9cA16 ASN 153 HA 0.01 0.05 0.37 -0.75 4.76 4.44 2k9cA16 ASN 153 HB2 0.01 0.00 0.10 -0.04 2.88 2.94 2k9cA16 ASN 153 HB3 0.00 0.08 -0.13 -0.04 2.79 2.70 2k9cA16 ASN 153 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 2k9cA16 ASN 153 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2k9cA16 THR 154 H 0.00 0.11 0.13 -0.55 8.28 7.98 2k9cA16 THR 154 HA -0.01 0.08 0.55 -0.75 4.39 4.26 2k9cA16 THR 154 HB 0.00 0.01 0.18 -0.04 4.32 4.47 2k9cA16 THR 154 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2k9cA16 GLY 155 H -0.01 0.09 0.16 -0.55 8.43 8.12 2k9cA16 GLY 155 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2k9cA16 GLY 155 HA3 -0.00 0.11 0.35 -0.51 4.01 3.96 2k9cA16 MET 156 H -0.00 0.18 0.05 -0.55 8.47 8.15 2k9cA16 MET 156 HA -0.00 0.25 0.91 -0.75 4.52 4.92 2k9cA16 MET 156 HB2 0.00 0.00 0.11 -0.04 2.15 2.23 2k9cA16 MET 156 HB3 0.01 0.03 0.18 -0.04 2.03 2.21 2k9cA16 MET 156 HG2 0.00 0.10 -0.10 -0.04 2.63 2.60 2k9cA16 MET 156 HG3 0.00 -0.06 -0.24 -0.04 2.56 2.21 2k9cA16 MET 156 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 2k9cA16 ALA 157 H -0.02 0.24 -0.13 -0.55 8.40 7.94 2k9cA16 ALA 157 HA -0.02 0.17 0.73 -0.75 4.34 4.46 2k9cA16 ALA 157 HB3 -0.05 0.07 -0.05 -0.04 1.41 1.34 2k9cA16 ASP 158 H -0.06 0.22 0.14 -0.55 8.40 8.16 2k9cA16 ASP 158 HA -0.04 0.20 0.82 -0.75 4.63 4.86 2k9cA16 ASP 158 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 2k9cA16 ASP 158 HB3 -0.03 -0.24 0.16 -0.04 2.70 2.54 2k9cA16 ILE 159 H -0.07 0.01 -0.72 -0.55 8.25 6.92 2k9cA16 ILE 159 HA -0.04 0.06 0.30 -0.75 4.18 3.74 2k9cA16 ILE 159 HB -0.14 -0.00 -0.11 -0.04 1.89 1.60 2k9cA16 ILE 159 HG12 -0.24 -0.05 -0.30 -0.04 1.49 0.87 2k9cA16 ILE 159 HG13 -0.22 -0.08 0.05 -0.04 1.21 0.92 2k9cA16 ILE 159 HG23 -0.06 -0.03 -0.06 -0.04 0.93 0.74 2k9cA16 ILE 159 HD13 -0.93 -0.01 0.02 -0.04 0.88 -0.09 2k9cA16 LEU 160 H -0.02 0.18 -0.08 -0.55 8.37 7.90 2k9cA16 LEU 160 HA -0.02 0.15 0.86 -0.75 4.35 4.58 2k9cA16 LEU 160 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.57 2k9cA16 LEU 160 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.45 2k9cA16 LEU 160 HG -0.02 -0.05 0.00 -0.04 1.64 1.53 2k9cA16 LEU 160 HD13 -0.02 0.02 -0.27 -0.04 0.93 0.62 2k9cA16 LEU 160 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 2k9cA16 VAL 161 H -0.00 0.14 0.10 -0.55 8.24 7.93 2k9cA16 VAL 161 HA 0.02 0.04 0.55 -0.75 4.13 3.98 2k9cA16 VAL 161 HB 0.00 0.10 0.11 -0.04 2.12 2.30 2k9cA16 VAL 161 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 2k9cA16 VAL 161 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 2k9cA16 VAL 162 H 0.05 0.25 0.17 -0.55 8.24 8.16 2k9cA16 VAL 162 HA 0.07 0.12 0.88 -0.75 4.13 4.45 2k9cA16 VAL 162 HB 0.13 0.02 0.04 -0.04 2.12 2.26 2k9cA16 VAL 162 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 2k9cA16 VAL 162 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 2k9cA16 PHE 163 H 0.17 0.19 0.08 -0.55 8.34 8.23 2k9cA16 PHE 163 HA -0.04 0.17 0.88 -0.75 4.62 4.89 2k9cA16 PHE 163 HB2 -0.03 0.02 -0.09 -0.04 3.15 3.00 2k9cA16 PHE 163 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 2k9cA16 PHE 163 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 2k9cA16 PHE 163 HE2 0.13 0.03 -0.06 -0.04 7.38 7.44 2k9cA16 PHE 163 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 2k9cA16 ALA 164 H -0.51 0.24 0.09 -0.55 8.40 7.67 2k9cA16 ALA 164 HA -0.30 0.16 0.90 -0.75 4.34 4.35 2k9cA16 ALA 164 HB3 -0.33 0.01 0.00 -0.04 1.41 1.04 2k9cA16 ARG 165 H -0.39 0.27 0.12 -0.55 8.46 7.91 2k9cA16 ARG 165 HA -0.28 0.20 0.72 -0.75 4.34 4.22 2k9cA16 ARG 165 HB2 -0.90 -0.03 -0.20 -0.04 1.90 0.73 2k9cA16 ARG 165 HB3 -0.11 -0.01 -0.05 -0.04 1.80 1.59 2k9cA16 ARG 165 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2k9cA16 ARG 165 HG3 -0.18 -0.16 0.16 -0.04 1.67 1.46 2k9cA16 ARG 165 HD2 -0.16 -0.05 0.10 -0.04 3.22 3.07 2k9cA16 ARG 165 HD3 -0.36 0.12 -0.04 -0.04 3.22 2.90 2k9cA16 GLY 166 H -0.12 0.09 0.09 -0.55 8.43 7.95 2k9cA16 GLY 166 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.81 2k9cA16 GLY 166 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.87 2k9cA16 ALA 167 H -0.01 0.09 0.29 -0.55 8.40 8.23 2k9cA16 ALA 167 HA -0.02 0.01 0.53 -0.75 4.34 4.10 2k9cA16 ALA 167 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2k9cA16 HIS 168 H 0.04 0.10 0.07 -0.55 8.41 8.07 2k9cA16 HIS 168 HA -0.10 0.03 0.27 -0.75 4.63 4.08 2k9cA16 HIS 168 HB2 -0.03 0.03 0.10 -0.04 3.26 3.32 2k9cA16 HIS 168 HB3 -0.02 -0.10 -0.03 -0.04 3.20 3.01 2k9cA16 HIS 168 HD2 -0.09 0.07 -0.08 -0.04 6.97 6.82 2k9cA16 HIS 168 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.67 2k9cA16 GLY 169 H -0.08 0.17 0.23 -0.55 8.43 8.20 2k9cA16 GLY 169 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 2k9cA16 GLY 169 HA3 0.09 -0.28 0.44 -0.51 4.01 3.75 2k9cA16 ASP 170 H 0.09 -0.20 0.27 -0.55 8.40 8.00 2k9cA16 ASP 170 HA 0.04 0.27 0.93 -0.75 4.63 5.12 2k9cA16 ASP 170 HB2 0.05 -0.08 0.08 -0.04 2.71 2.71 2k9cA16 ASP 170 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2k9cA16 ASP 171 H 0.09 -0.27 0.21 -0.55 8.40 7.88 2k9cA16 ASP 171 HA 0.04 0.13 0.31 -0.75 4.63 4.36 2k9cA16 ASP 171 HB2 0.02 0.01 0.22 -0.04 2.71 2.91 2k9cA16 ASP 171 HB3 0.03 0.24 0.18 -0.04 2.70 3.10 2k9cA16 HIS 172 H 0.13 -0.16 0.16 -0.55 8.41 8.00 2k9cA16 HIS 172 HA 0.02 0.24 0.73 -0.75 4.63 4.86 2k9cA16 HIS 172 HB2 -0.00 -0.00 -0.23 -0.04 3.26 2.98 2k9cA16 HIS 172 HB3 0.02 -0.08 -0.08 -0.04 3.20 3.01 2k9cA16 HIS 172 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 2k9cA16 HIS 172 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2k9cA16 ALA 173 H 0.18 -0.19 0.02 -0.55 8.40 7.87 2k9cA16 ALA 173 HA -0.02 -0.13 0.18 -0.75 4.34 3.61 2k9cA16 ALA 173 HB3 0.01 0.03 -0.12 -0.04 1.41 1.30 2k9cA16 PHE 174 H -0.18 0.03 0.01 -0.55 8.34 7.65 2k9cA16 PHE 174 HA -0.12 0.24 0.58 -0.75 4.62 4.57 2k9cA16 PHE 174 HB2 -0.19 0.06 0.08 -0.04 3.15 3.06 2k9cA16 PHE 174 HB3 -0.13 0.03 -0.33 -0.04 3.06 2.60 2k9cA16 PHE 174 HD2 -0.22 -0.08 -0.10 -0.04 7.28 6.84 2k9cA16 PHE 174 HE2 -0.29 0.01 -0.13 -0.04 7.38 6.93 2k9cA16 PHE 174 HZ -0.18 0.03 -0.21 -0.04 7.32 6.92 2k9cA16 ASP 175 H -0.49 -0.01 -0.12 -0.55 8.40 7.22 2k9cA16 ASP 175 HA -0.35 0.06 0.27 -0.75 4.63 3.86 2k9cA16 ASP 175 HB2 -0.71 0.26 0.08 -0.04 2.71 2.30 2k9cA16 ASP 175 HB3 -1.10 -0.08 -0.18 -0.04 2.70 1.30 2k9cA16 GLY 176 H -0.27 0.25 -0.13 -0.55 8.43 7.74 2k9cA16 GLY 176 HA2 -0.24 0.20 0.80 -0.51 4.01 4.26 2k9cA16 GLY 176 HA3 -0.19 0.05 0.31 -0.51 4.01 3.68 2k9cA16 LYS 177 H -0.19 0.24 -0.39 -0.55 8.42 7.53 2k9cA16 LYS 177 HA -0.13 0.06 0.32 -0.75 4.32 3.81 2k9cA16 LYS 177 HB2 -0.11 0.19 -0.19 -0.04 1.87 1.72 2k9cA16 LYS 177 HB3 -0.15 -0.08 0.14 -0.04 1.79 1.67 2k9cA16 LYS 177 HG2 -0.27 -0.19 -0.12 -0.04 1.46 0.83 2k9cA16 LYS 177 HG3 -0.20 0.28 -0.40 -0.04 1.46 1.10 2k9cA16 LYS 177 HD2 -0.18 -0.00 -0.11 -0.04 1.69 1.35 2k9cA16 LYS 177 HD3 -0.12 -0.03 -0.26 -0.04 1.68 1.22 2k9cA16 LYS 177 HE2 -0.15 -0.04 -0.04 -0.04 2.99 2.73 2k9cA16 LYS 177 HE3 -0.14 -0.04 -0.03 -0.04 2.99 2.75 2k9cA16 GLY 178 H -0.08 -0.01 0.08 -0.55 8.43 7.87 2k9cA16 GLY 178 HA2 -0.04 -0.05 0.48 -0.51 4.01 3.89 2k9cA16 GLY 178 HA3 -0.05 0.28 0.80 -0.51 4.01 4.53 2k9cA16 GLY 179 H -0.03 0.13 0.17 -0.55 8.43 8.15 2k9cA16 GLY 179 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 2k9cA16 GLY 179 HA3 -0.06 0.14 0.56 -0.51 4.01 4.14 2k9cA16 ILE 180 H -0.04 0.02 0.18 -0.55 8.25 7.87 2k9cA16 ILE 180 HA -0.02 0.19 0.66 -0.75 4.18 4.26 2k9cA16 ILE 180 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2k9cA16 ILE 180 HG12 -0.11 -0.11 -0.19 -0.04 1.49 1.04 2k9cA16 ILE 180 HG13 0.02 -0.06 -0.19 -0.04 1.21 0.94 2k9cA16 ILE 180 HG23 -0.09 0.04 -0.10 -0.04 0.93 0.75 2k9cA16 ILE 180 HD13 -0.16 0.04 -0.09 -0.04 0.88 0.63 2k9cA16 LEU 181 H 0.01 0.21 0.13 -0.55 8.37 8.17 2k9cA16 LEU 181 HA -0.00 0.13 0.99 -0.75 4.35 4.72 2k9cA16 LEU 181 HB2 -0.06 -0.06 0.21 -0.04 1.64 1.70 2k9cA16 LEU 181 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 2k9cA16 LEU 181 HG 0.01 -0.07 -0.43 -0.04 1.64 1.10 2k9cA16 LEU 181 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2k9cA16 LEU 181 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 2k9cA16 ALA 182 H -0.12 0.10 0.22 -0.55 8.40 8.05 2k9cA16 ALA 182 HA -0.09 0.24 0.93 -0.75 4.34 4.66 2k9cA16 ALA 182 HB3 -0.39 0.04 0.05 -0.04 1.41 1.06 2k9cA16 HIS 183 H 0.06 0.20 -0.05 -0.55 8.41 8.08 2k9cA16 HIS 183 HA -0.08 0.05 0.44 -0.75 4.63 4.28 2k9cA16 HIS 183 HB2 0.09 0.04 -0.47 -0.04 3.26 2.89 2k9cA16 HIS 183 HB3 0.05 -0.03 0.07 -0.04 3.20 3.26 2k9cA16 HIS 183 HD2 -0.05 0.07 0.15 -0.04 6.97 7.10 2k9cA16 HIS 183 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2k9cA16 ALA 184 H -0.26 0.33 0.18 -0.55 8.40 8.11 2k9cA16 ALA 184 HA -0.09 0.06 0.46 -0.75 4.34 4.02 2k9cA16 ALA 184 HB3 0.02 0.00 -0.01 -0.04 1.41 1.39 2k9cA16 PHE 185 H 0.11 -0.04 0.23 -0.55 8.34 8.09 2k9cA16 PHE 185 HA -0.03 0.22 1.00 -0.75 4.62 5.06 2k9cA16 PHE 185 HB2 -0.04 -0.06 0.22 -0.04 3.15 3.24 2k9cA16 PHE 185 HB3 -0.03 0.07 0.07 -0.04 3.06 3.13 2k9cA16 PHE 185 HD2 -0.05 0.02 0.01 -0.04 7.28 7.23 2k9cA16 PHE 185 HE2 -0.05 -0.02 -0.01 -0.04 7.38 7.27 2k9cA16 PHE 185 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.20 2k9cA16 GLY 186 H 0.17 -0.01 0.19 -0.55 8.43 8.23 2k9cA16 GLY 186 HA2 0.06 0.48 0.39 -0.51 4.01 4.43 2k9cA16 GLY 186 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2k9cA16 PRO 187 HA -0.01 0.39 0.63 -0.51 4.44 4.94 2k9cA16 PRO 187 HB2 0.00 -0.03 0.06 -0.04 2.28 2.26 2k9cA16 PRO 187 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 2k9cA16 PRO 187 HG2 0.06 -0.03 0.16 -0.04 2.03 2.17 2k9cA16 PRO 187 HG3 0.11 -0.02 0.09 -0.04 2.03 2.17 2k9cA16 PRO 187 HD2 0.05 0.21 0.30 -0.04 3.68 4.20 2k9cA16 PRO 187 HD3 0.07 0.10 0.28 -0.04 3.65 4.06 2k9cA16 GLY 188 H -0.02 0.31 0.41 -0.55 8.43 8.58 2k9cA16 GLY 188 HA2 -0.03 -0.05 0.39 -0.51 4.01 3.80 2k9cA16 GLY 188 HA3 -0.02 0.22 0.77 -0.51 4.01 4.47 2k9cA16 SER 189 H -0.02 0.39 0.18 -0.55 8.46 8.46 2k9cA16 SER 189 HA -0.05 0.21 0.95 -0.75 4.49 4.84 2k9cA16 SER 189 HB2 -0.08 0.05 -0.01 -0.04 3.95 3.86 2k9cA16 SER 189 HB3 -0.03 0.05 0.18 -0.04 3.93 4.08 2k9cA16 GLY 190 H -0.04 0.22 -0.16 -0.55 8.43 7.91 2k9cA16 GLY 190 HA2 -0.03 0.08 0.35 -0.51 4.01 3.91 2k9cA16 GLY 190 HA3 -0.03 0.01 0.39 -0.51 4.01 3.87 2k9cA16 ILE 191 H -0.02 0.16 0.25 -0.55 8.25 8.09 2k9cA16 ILE 191 HA -0.01 0.04 0.53 -0.75 4.18 3.98 2k9cA16 ILE 191 HB -0.01 0.03 0.24 -0.04 1.89 2.11 2k9cA16 ILE 191 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.38 2k9cA16 ILE 191 HG13 -0.03 -0.03 0.09 -0.04 1.21 1.20 2k9cA16 ILE 191 HG23 -0.03 -0.01 0.06 -0.04 0.93 0.91 2k9cA16 ILE 191 HD13 -0.05 0.00 0.01 -0.04 0.88 0.80 2k9cA16 GLY 192 H 0.00 0.51 -0.73 -0.55 8.43 7.66 2k9cA16 GLY 192 HA2 0.08 -0.06 1.08 -0.51 4.01 4.60 2k9cA16 GLY 192 HA3 0.06 0.14 0.41 -0.51 4.01 4.12 2k9cA16 GLY 193 H 0.05 0.02 0.12 -0.55 8.43 8.07 2k9cA16 GLY 193 HA2 0.07 0.09 -0.15 -0.51 4.01 3.51 2k9cA16 GLY 193 HA3 0.04 0.23 0.72 -0.51 4.01 4.49 2k9cA16 ASP 194 H 0.04 -0.08 0.02 -0.55 8.40 7.84 2k9cA16 ASP 194 HA 0.04 0.10 0.40 -0.75 4.63 4.42 2k9cA16 ASP 194 HB2 0.07 0.04 -0.01 -0.04 2.71 2.77 2k9cA16 ASP 194 HB3 0.04 0.06 0.12 -0.04 2.70 2.89 2k9cA16 ALA 195 H 0.05 0.13 0.18 -0.55 8.40 8.21 2k9cA16 ALA 195 HA 0.02 0.18 0.85 -0.75 4.34 4.64 2k9cA16 ALA 195 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 2k9cA16 HIS 196 H -0.23 0.25 0.14 -0.55 8.41 8.02 2k9cA16 HIS 196 HA -0.26 0.18 0.84 -0.75 4.63 4.63 2k9cA16 HIS 196 HB2 -0.08 -0.01 0.02 -0.04 3.26 3.15 2k9cA16 HIS 196 HB3 0.03 0.04 -0.20 -0.04 3.20 3.03 2k9cA16 HIS 196 HD2 -0.09 0.02 -0.54 -0.04 6.97 6.32 2k9cA16 HIS 196 HE1 0.05 -0.06 -0.29 -0.04 7.75 7.42 2k9cA16 PHE 197 H -0.23 0.15 0.14 -0.55 8.34 7.85 2k9cA16 PHE 197 HA 0.00 0.01 0.65 -0.75 4.62 4.53 2k9cA16 PHE 197 HB2 0.06 -0.01 0.26 -0.04 3.15 3.41 2k9cA16 PHE 197 HB3 0.05 0.08 0.12 -0.04 3.06 3.26 2k9cA16 PHE 197 HD2 0.17 -0.04 0.01 -0.04 7.28 7.38 2k9cA16 PHE 197 HE2 0.13 -0.08 -0.06 -0.04 7.38 7.34 2k9cA16 PHE 197 HZ 0.12 -0.02 -0.01 -0.04 7.32 7.37 2k9cA16 ASP 198 H 0.05 0.15 0.32 -0.55 8.40 8.38 2k9cA16 ASP 198 HA 0.08 0.04 0.62 -0.75 4.63 4.62 2k9cA16 ASP 198 HB2 0.03 0.07 0.29 -0.04 2.71 3.06 2k9cA16 ASP 198 HB3 0.09 0.09 0.06 -0.04 2.70 2.90 2k9cA16 GLU 199 H -0.01 -0.06 0.21 -0.55 8.60 8.19 2k9cA16 GLU 199 HA -0.03 -0.17 0.46 -0.75 4.29 3.79 2k9cA16 GLU 199 HB2 0.02 -0.03 -0.12 -0.04 2.09 1.92 2k9cA16 GLU 199 HB3 0.03 0.20 0.28 -0.04 1.99 2.46 2k9cA16 GLU 199 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 2k9cA16 GLU 199 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 2k9cA16 ASP 200 H -0.11 -0.11 -0.02 -0.55 8.40 7.62 2k9cA16 ASP 200 HA -0.28 0.02 0.29 -0.75 4.63 3.91 2k9cA16 ASP 200 HB2 -0.14 0.13 -0.61 -0.04 2.71 2.06 2k9cA16 ASP 200 HB3 -0.72 -0.03 -0.05 -0.04 2.70 1.85 2k9cA16 GLU 201 H -0.85 -0.02 0.05 -0.55 8.60 7.25 2k9cA16 GLU 201 HA -0.21 0.34 0.94 -0.75 4.29 4.61 2k9cA16 GLU 201 HB2 -0.34 0.06 0.14 -0.04 2.09 1.91 2k9cA16 GLU 201 HB3 -0.26 0.06 0.08 -0.04 1.99 1.83 2k9cA16 GLU 201 HG2 -0.33 0.04 0.02 -0.04 2.34 2.02 2k9cA16 GLU 201 HG3 -0.65 -0.09 0.20 -0.04 2.34 1.76 2k9cA16 PHE 202 H -0.63 -0.00 0.14 -0.55 8.34 7.30 2k9cA16 PHE 202 HA -1.10 -0.00 0.32 -0.75 4.62 3.09 2k9cA16 PHE 202 HB2 -0.12 0.24 -0.23 -0.04 3.15 3.00 2k9cA16 PHE 202 HB3 -0.05 -0.17 0.11 -0.04 3.06 2.91 2k9cA16 PHE 202 HD2 -0.19 0.01 -0.07 -0.04 7.28 6.99 2k9cA16 PHE 202 HE2 -0.03 0.05 -0.04 -0.04 7.38 7.32 2k9cA16 PHE 202 HZ -0.02 0.05 -0.02 -0.04 7.32 7.30 2k9cA16 TRP 203 H 0.37 -0.02 0.10 -0.55 7.97 7.88 2k9cA16 TRP 203 HA 0.07 0.27 0.96 -0.75 4.62 5.16 2k9cA16 TRP 203 HB2 0.05 -0.13 0.19 -0.04 3.23 3.30 2k9cA16 TRP 203 HB3 0.05 0.10 0.02 -0.04 3.23 3.36 2k9cA16 TRP 203 HD1 0.09 0.05 -0.17 -0.04 7.22 7.14 2k9cA16 TRP 203 HE1 0.09 -0.02 -0.13 -0.04 10.20 10.11 2k9cA16 TRP 203 HE3 0.06 -0.01 0.09 -0.04 7.59 7.69 2k9cA16 TRP 203 HZ2 0.08 0.02 -0.03 -0.04 7.44 7.47 2k9cA16 TRP 203 HZ3 0.02 0.02 0.02 -0.04 7.13 7.16 2k9cA16 TRP 203 HH2 0.08 0.03 0.00 -0.04 7.19 7.26 2k9cA16 THR 204 H 0.41 0.12 0.18 -0.55 8.28 8.44 2k9cA16 THR 204 HA 0.07 0.25 0.59 -0.75 4.39 4.54 2k9cA16 THR 204 HB 0.08 0.17 -0.15 -0.04 4.32 4.38 2k9cA16 THR 204 HG23 0.09 -0.02 0.00 -0.04 1.22 1.25 2k9cA16 THR 205 H 0.09 0.35 0.07 -0.55 8.28 8.24 2k9cA16 THR 205 HA 0.09 0.10 0.71 -0.75 4.39 4.53 2k9cA16 THR 205 HB 0.05 0.13 -0.03 -0.04 4.32 4.43 2k9cA16 THR 205 HG23 0.09 0.06 -0.26 -0.04 1.22 1.06 2k9cA16 HIS 206 H 0.16 0.22 0.12 -0.55 8.41 8.36 2k9cA16 HIS 206 HA -0.07 0.05 0.43 -0.75 4.63 4.28 2k9cA16 HIS 206 HB2 0.02 -0.02 0.13 -0.04 3.26 3.35 2k9cA16 HIS 206 HB3 0.05 0.03 0.05 -0.04 3.20 3.29 2k9cA16 HIS 206 HD2 0.10 0.02 -0.03 -0.04 6.97 7.01 2k9cA16 HIS 206 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.69 2k9cA16 SER 207 H 0.10 -0.07 -0.44 -0.55 8.46 7.49 2k9cA16 SER 207 HA -0.03 0.14 0.49 -0.75 4.49 4.34 2k9cA16 SER 207 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 2k9cA16 SER 207 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.83 2k9cA16 GLY 208 H 0.11 0.05 -0.33 -0.55 8.43 7.71 2k9cA16 GLY 208 HA2 0.20 0.06 0.20 -0.51 4.01 3.97 2k9cA16 GLY 208 HA3 0.06 0.07 0.50 -0.51 4.01 4.12 2k9cA16 GLY 209 H 0.08 0.12 -0.00 -0.55 8.43 8.07 2k9cA16 GLY 209 HA2 0.23 0.01 0.30 -0.51 4.01 4.04 2k9cA16 GLY 209 HA3 0.13 -0.10 0.31 -0.51 4.01 3.85 2k9cA16 THR 210 H 0.25 -0.06 0.16 -0.55 8.28 8.08 2k9cA16 THR 210 HA 0.11 0.34 0.89 -0.75 4.39 4.97 2k9cA16 THR 210 HB 0.06 -0.09 -0.19 -0.04 4.32 4.06 2k9cA16 THR 210 HG23 0.00 0.08 -0.04 -0.04 1.22 1.23 2k9cA16 ASN 211 H 0.09 0.31 0.14 -0.55 8.53 8.52 2k9cA16 ASN 211 HA 0.13 -0.09 0.41 -0.75 4.76 4.44 2k9cA16 ASN 211 HB2 0.29 0.02 0.14 -0.04 2.88 3.29 2k9cA16 ASN 211 HB3 0.19 -0.07 -0.02 -0.04 2.79 2.85 2k9cA16 ASN 211 HD21 0.16 -0.09 0.06 -0.04 7.03 7.12 2k9cA16 ASN 211 HD22 0.11 0.05 0.07 -0.04 7.74 7.93 2k9cA16 LEU 212 H 0.04 -0.02 0.26 -0.55 8.37 8.10 2k9cA16 LEU 212 HA -0.06 0.36 0.90 -0.75 4.35 4.80 2k9cA16 LEU 212 HB2 0.05 -0.13 0.20 -0.04 1.64 1.71 2k9cA16 LEU 212 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 2k9cA16 LEU 212 HG -0.13 -0.34 -0.06 -0.04 1.64 1.07 2k9cA16 LEU 212 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 2k9cA16 LEU 212 HD23 -0.17 0.09 0.07 -0.04 0.89 0.84 2k9cA16 PHE 213 H 0.16 0.15 0.15 -0.55 8.34 8.25 2k9cA16 PHE 213 HA 0.03 0.13 0.35 -0.75 4.62 4.38 2k9cA16 PHE 213 HB2 0.01 0.03 0.12 -0.04 3.15 3.26 2k9cA16 PHE 213 HB3 -0.02 -0.07 0.12 -0.04 3.06 3.05 2k9cA16 PHE 213 HD2 0.01 -0.06 -0.01 -0.04 7.28 7.17 2k9cA16 PHE 213 HE2 0.10 0.10 -0.00 -0.04 7.38 7.53 2k9cA16 PHE 213 HZ -0.60 0.03 -0.07 -0.04 7.32 6.64 2k9cA16 LEU 214 H -0.09 0.00 -0.28 -0.55 8.37 7.46 2k9cA16 LEU 214 HA -0.42 0.19 0.43 -0.75 4.35 3.80 2k9cA16 LEU 214 HB2 -0.29 -0.03 0.09 -0.04 1.64 1.38 2k9cA16 LEU 214 HB3 -0.46 -0.02 0.05 -0.04 1.64 1.17 2k9cA16 LEU 214 HG -0.16 0.13 -0.05 -0.04 1.64 1.52 2k9cA16 LEU 214 HD13 -0.06 0.06 -0.01 -0.04 0.93 0.88 2k9cA16 LEU 214 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2k9cA16 THR 215 H -0.10 0.03 -0.04 -0.55 8.28 7.62 2k9cA16 THR 215 HA 0.17 0.05 0.40 -0.75 4.39 4.26 2k9cA16 THR 215 HB 0.12 0.02 0.11 -0.04 4.32 4.53 2k9cA16 THR 215 HG23 0.19 0.03 0.08 -0.04 1.22 1.48 2k9cA16 ALA 216 H 0.04 0.40 -0.71 -0.55 8.40 7.58 2k9cA16 ALA 216 HA 0.20 -0.01 0.28 -0.75 4.34 4.05 2k9cA16 ALA 216 HB3 0.16 0.04 0.04 -0.04 1.41 1.61 2k9cA16 VAL 217 H -0.03 0.53 -0.39 -0.55 8.24 7.79 2k9cA16 VAL 217 HA -0.04 0.14 0.50 -0.75 4.13 3.97 2k9cA16 VAL 217 HB -0.02 0.02 0.15 -0.04 2.12 2.23 2k9cA16 VAL 217 HG13 -0.19 -0.01 -0.02 -0.04 0.97 0.71 2k9cA16 VAL 217 HG23 -0.32 0.04 0.12 -0.04 0.95 0.75 2k9cA16 HIS 218 H 0.21 0.16 -0.04 -0.55 8.41 8.20 2k9cA16 HIS 218 HA 0.15 0.08 0.51 -0.75 4.63 4.62 2k9cA16 HIS 218 HB2 0.06 -0.04 0.08 -0.04 3.26 3.32 2k9cA16 HIS 218 HB3 0.10 0.00 0.19 -0.04 3.20 3.45 2k9cA16 HIS 218 HD2 0.12 0.02 0.01 -0.04 6.97 7.08 2k9cA16 HIS 218 HE1 -0.41 0.00 -0.02 -0.04 7.75 7.27 2k9cA16 GLU 219 H 0.11 0.72 0.04 -0.55 8.60 8.92 2k9cA16 GLU 219 HA -0.14 0.04 0.39 -0.75 4.29 3.83 2k9cA16 GLU 219 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 2k9cA16 GLU 219 HB3 0.11 -0.00 0.08 -0.04 1.99 2.14 2k9cA16 GLU 219 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 2k9cA16 GLU 219 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.05 2k9cA16 ILE 220 H 0.16 0.43 -0.12 -0.55 8.25 8.17 2k9cA16 ILE 220 HA 0.15 0.02 0.27 -0.75 4.18 3.87 2k9cA16 ILE 220 HB 0.20 0.01 0.10 -0.04 1.89 2.17 2k9cA16 ILE 220 HG12 0.34 -0.06 -0.01 -0.04 1.49 1.71 2k9cA16 ILE 220 HG13 0.37 -0.04 0.01 -0.04 1.21 1.50 2k9cA16 ILE 220 HG23 0.40 -0.00 -0.07 -0.04 0.93 1.22 2k9cA16 ILE 220 HD13 0.20 0.00 -0.03 -0.04 0.88 1.01 2k9cA16 GLY 221 H 0.28 0.18 -0.94 -0.55 8.43 7.41 2k9cA16 GLY 221 HA2 -0.27 -0.07 0.48 -0.51 4.01 3.63 2k9cA16 GLY 221 HA3 -0.07 0.15 0.39 -0.51 4.01 3.98 2k9cA16 HIS 222 H 0.00 0.47 0.01 -0.55 8.41 8.35 2k9cA16 HIS 222 HA -0.05 0.05 0.11 -0.75 4.63 3.99 2k9cA16 HIS 222 HB2 -0.11 0.16 0.19 -0.04 3.26 3.46 2k9cA16 HIS 222 HB3 -0.05 -0.13 -0.07 -0.04 3.20 2.91 2k9cA16 HIS 222 HD2 -0.01 0.05 0.04 -0.04 6.97 7.00 2k9cA16 HIS 222 HE1 0.26 -0.02 -0.02 -0.04 7.75 7.93 2k9cA16 SER 223 H 0.08 0.20 -0.66 -0.55 8.46 7.54 2k9cA16 SER 223 HA 0.04 0.01 0.36 -0.75 4.49 4.14 2k9cA16 SER 223 HB2 0.09 0.09 -0.31 -0.04 3.95 3.78 2k9cA16 SER 223 HB3 0.06 -0.14 -0.17 -0.04 3.93 3.64 2k9cA16 LEU 224 H 0.08 0.66 0.06 -0.55 8.37 8.62 2k9cA16 LEU 224 HA 0.10 -0.02 0.40 -0.75 4.35 4.08 2k9cA16 LEU 224 HB2 0.12 0.20 0.22 -0.04 1.64 2.14 2k9cA16 LEU 224 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.49 2k9cA16 LEU 224 HG 0.52 -0.09 -0.01 -0.04 1.64 2.02 2k9cA16 LEU 224 HD13 0.26 -0.00 -0.04 -0.04 0.93 1.10 2k9cA16 LEU 224 HD23 0.32 -0.00 0.03 -0.04 0.89 1.19 2k9cA16 GLY 225 H -0.11 0.61 -0.08 -0.55 8.43 8.31 2k9cA16 GLY 225 HA2 -0.03 0.14 0.27 -0.51 4.01 3.89 2k9cA16 GLY 225 HA3 -0.06 0.17 0.63 -0.51 4.01 4.24 2k9cA16 LEU 226 H -0.36 0.03 0.20 -0.55 8.37 7.70 2k9cA16 LEU 226 HA -0.27 0.23 0.61 -0.75 4.35 4.16 2k9cA16 LEU 226 HB2 -0.88 0.23 0.19 -0.04 1.64 1.15 2k9cA16 LEU 226 HB3 -0.85 -0.13 0.27 -0.04 1.64 0.88 2k9cA16 LEU 226 HG -0.32 -0.13 -0.11 -0.04 1.64 1.05 2k9cA16 LEU 226 HD13 -0.55 0.01 0.04 -0.04 0.93 0.39 2k9cA16 LEU 226 HD23 -0.24 -0.04 0.09 -0.04 0.89 0.66 2k9cA16 GLY 227 H -0.12 0.46 0.13 -0.55 8.43 8.35 2k9cA16 GLY 227 HA2 -0.39 0.06 0.52 -0.51 4.01 3.69 2k9cA16 GLY 227 HA3 -0.03 0.05 0.37 -0.51 4.01 3.89 2k9cA16 HIS 228 H -0.24 0.35 -0.63 -0.55 8.41 7.34 2k9cA16 HIS 228 HA -0.10 -0.07 0.28 -0.75 4.63 3.99 2k9cA16 HIS 228 HB2 -0.06 0.03 -0.47 -0.04 3.26 2.72 2k9cA16 HIS 228 HB3 -0.03 -0.06 0.10 -0.04 3.20 3.17 2k9cA16 HIS 228 HD2 -0.08 -0.15 -0.24 -0.04 6.97 6.45 2k9cA16 HIS 228 HE1 -0.11 -0.05 -0.01 -0.04 7.75 7.54 2k9cA16 SER 229 H 0.05 0.08 -0.09 -0.55 8.46 7.96 2k9cA16 SER 229 HA 0.01 0.23 0.52 -0.75 4.49 4.49 2k9cA16 SER 229 HB2 0.03 -0.12 0.06 -0.04 3.95 3.87 2k9cA16 SER 229 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2k9cA16 SER 230 H 0.05 0.40 -0.80 -0.55 8.46 7.56 2k9cA16 SER 230 HA -0.03 0.06 0.28 -0.75 4.49 4.04 2k9cA16 SER 230 HB2 0.01 0.13 -0.32 -0.04 3.95 3.73 2k9cA16 SER 230 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.98 2k9cA16 ASP 231 H 0.02 0.27 0.18 -0.55 8.40 8.32 2k9cA16 ASP 231 HA 0.05 0.02 0.59 -0.75 4.63 4.54 2k9cA16 ASP 231 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 2k9cA16 ASP 231 HB3 0.01 0.13 -0.08 -0.04 2.70 2.73 2k9cA16 PRO 232 HA 0.03 0.17 0.48 -0.51 4.44 4.61 2k9cA16 PRO 232 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 2k9cA16 PRO 232 HB3 0.03 0.19 0.09 -0.04 2.02 2.29 2k9cA16 PRO 232 HG2 0.06 -0.53 0.13 -0.04 2.03 1.65 2k9cA16 PRO 232 HG3 0.05 0.10 -0.02 -0.04 2.03 2.12 2k9cA16 PRO 232 HD2 0.08 0.08 -0.14 -0.04 3.68 3.65 2k9cA16 PRO 232 HD3 0.06 0.37 -0.35 -0.04 3.65 3.69 2k9cA16 LYS 233 H 0.06 -0.15 0.02 -0.55 8.42 7.80 2k9cA16 LYS 233 HA 0.04 0.14 0.26 -0.75 4.32 4.01 2k9cA16 LYS 233 HB2 0.03 -0.03 -0.46 -0.04 1.87 1.37 2k9cA16 LYS 233 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.68 2k9cA16 LYS 233 HG2 0.02 -0.06 0.11 -0.04 1.46 1.50 2k9cA16 LYS 233 HG3 0.03 0.15 0.27 -0.04 1.46 1.86 2k9cA16 LYS 233 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 2k9cA16 LYS 233 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 2k9cA16 LYS 233 HE2 0.02 0.05 0.08 -0.04 2.99 3.10 2k9cA16 LYS 233 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2k9cA16 ALA 234 H 0.06 -0.06 0.14 -0.55 8.40 8.00 2k9cA16 ALA 234 HA 0.05 0.35 0.97 -0.75 4.34 4.95 2k9cA16 ALA 234 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2k9cA16 VAL 235 H 0.07 0.06 0.14 -0.55 8.24 7.96 2k9cA16 VAL 235 HA 0.05 0.16 0.34 -0.75 4.13 3.93 2k9cA16 VAL 235 HB 0.04 -0.05 0.09 -0.04 2.12 2.15 2k9cA16 VAL 235 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 2k9cA16 VAL 235 HG23 -0.32 0.05 0.02 -0.04 0.95 0.66 2k9cA16 MET 236 H 0.10 -0.29 -0.80 -0.55 8.47 6.93 2k9cA16 MET 236 HA 0.09 0.19 0.21 -0.75 4.52 4.26 2k9cA16 MET 236 HB2 0.08 -0.20 -0.15 -0.04 2.15 1.84 2k9cA16 MET 236 HB3 0.13 0.02 -0.23 -0.04 2.03 1.91 2k9cA16 MET 236 HG2 0.23 0.05 -0.44 -0.04 2.63 2.43 2k9cA16 MET 236 HG3 0.07 0.07 -0.03 -0.04 2.56 2.63 2k9cA16 MET 236 HE3 0.13 -0.00 -0.08 -0.04 2.10 2.11 2k9cA16 PHE 237 H 0.27 0.14 -0.47 -0.55 8.34 7.72 2k9cA16 PHE 237 HA -0.01 0.10 0.54 -0.75 4.62 4.50 2k9cA16 PHE 237 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 2k9cA16 PHE 237 HB3 -0.00 0.06 -0.01 -0.04 3.06 3.06 2k9cA16 PHE 237 HD2 -0.02 -0.04 -0.08 -0.04 7.28 7.11 2k9cA16 PHE 237 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2k9cA16 PHE 237 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2k9cA16 PRO 238 HA 0.16 0.13 0.41 -0.51 4.44 4.62 2k9cA16 PRO 238 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 2k9cA16 PRO 238 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 2k9cA16 PRO 238 HG2 -0.14 -0.01 0.03 -0.04 2.03 1.87 2k9cA16 PRO 238 HG3 -0.25 0.03 0.07 -0.04 2.03 1.85 2k9cA16 PRO 238 HD2 -0.84 0.04 0.22 -0.04 3.68 3.06 2k9cA16 PRO 238 HD3 -0.45 0.21 0.22 -0.04 3.65 3.59 2k9cA16 THR 239 H 0.16 0.11 -0.33 -0.55 8.28 7.67 2k9cA16 THR 239 HA 0.09 0.16 0.86 -0.75 4.39 4.75 2k9cA16 THR 239 HB -0.26 -0.00 0.03 -0.04 4.32 4.04 2k9cA16 THR 239 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.94 2k9cA16 TYR 240 H -0.01 0.09 0.07 -0.55 8.29 7.89 2k9cA16 TYR 240 HA 0.04 0.10 0.37 -0.75 4.56 4.31 2k9cA16 TYR 240 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.93 2k9cA16 TYR 240 HB3 0.04 0.01 -0.00 -0.04 2.98 2.98 2k9cA16 TYR 240 HD2 -0.04 -0.09 -0.04 -0.04 7.15 6.94 2k9cA16 TYR 240 HE2 -0.20 0.13 0.03 -0.04 6.85 6.76 2k9cA16 LYS 241 H 0.10 0.17 0.01 -0.55 8.42 8.15 2k9cA16 LYS 241 HA -0.10 0.18 0.79 -0.75 4.32 4.44 2k9cA16 LYS 241 HB2 0.02 -0.00 0.19 -0.04 1.87 2.04 2k9cA16 LYS 241 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 2k9cA16 LYS 241 HG2 -0.10 0.06 -0.23 -0.04 1.46 1.16 2k9cA16 LYS 241 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 2k9cA16 LYS 241 HD2 -0.35 -0.02 0.01 -0.04 1.69 1.29 2k9cA16 LYS 241 HD3 -1.04 -0.01 -0.03 -0.04 1.68 0.56 2k9cA16 LYS 241 HE2 -0.52 -0.02 -0.00 -0.04 2.99 2.40 2k9cA16 LYS 241 HE3 -0.12 0.08 0.05 -0.04 2.99 2.96 2k9cA16 TYR 242 H -0.12 0.27 -0.21 -0.55 8.29 7.69 2k9cA16 TYR 242 HA 0.20 0.00 0.30 -0.75 4.56 4.30 2k9cA16 TYR 242 HB2 0.04 0.16 -0.07 -0.04 3.06 3.15 2k9cA16 TYR 242 HB3 0.09 -0.03 0.07 -0.04 2.98 3.06 2k9cA16 TYR 242 HD2 0.03 -0.01 -0.12 -0.04 7.15 7.02 2k9cA16 TYR 242 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2k9cA16 VAL 243 H 0.25 0.06 -0.06 -0.55 8.24 7.94 2k9cA16 VAL 243 HA 0.11 0.24 0.82 -0.75 4.13 4.54 2k9cA16 VAL 243 HB 0.05 -0.04 -0.06 -0.04 2.12 2.03 2k9cA16 VAL 243 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 2k9cA16 VAL 243 HG23 0.12 0.02 -0.27 -0.04 0.95 0.78 2k9cA16 ASP 244 H 0.05 0.18 0.04 -0.55 8.40 8.13 2k9cA16 ASP 244 HA 0.02 0.01 0.36 -0.75 4.63 4.27 2k9cA16 ASP 244 HB2 0.02 0.14 -0.06 -0.04 2.71 2.77 2k9cA16 ASP 244 HB3 -0.04 -0.29 -0.00 -0.04 2.70 2.33 2k9cA16 ILE 245 H -0.02 0.04 0.24 -0.55 8.25 7.96 2k9cA16 ILE 245 HA 0.24 0.26 0.87 -0.75 4.18 4.81 2k9cA16 ILE 245 HB 0.21 -0.00 0.09 -0.04 1.89 2.15 2k9cA16 ILE 245 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 2k9cA16 ILE 245 HG13 -0.09 -0.00 -0.03 -0.04 1.21 1.06 2k9cA16 ILE 245 HG23 -0.18 0.05 -0.10 -0.04 0.93 0.66 2k9cA16 ILE 245 HD13 -0.17 0.01 0.05 -0.04 0.88 0.73 2k9cA16 ASN 246 H -0.09 -0.14 0.17 -0.55 8.53 7.93 2k9cA16 ASN 246 HA -0.22 0.27 0.85 -0.75 4.76 4.91 2k9cA16 ASN 246 HB2 -0.10 -0.07 0.10 -0.04 2.88 2.77 2k9cA16 ASN 246 HB3 -0.17 0.05 0.02 -0.04 2.79 2.65 2k9cA16 ASN 246 HD21 -0.07 -0.06 -0.06 -0.04 7.03 6.81 2k9cA16 ASN 246 HD22 -0.07 0.02 0.01 -0.04 7.74 7.65 2k9cA16 THR 247 H -0.24 -0.12 0.09 -0.55 8.28 7.47 2k9cA16 THR 247 HA -0.44 0.22 0.70 -0.75 4.39 4.11 2k9cA16 THR 247 HB -0.15 -0.05 0.06 -0.04 4.32 4.15 2k9cA16 THR 247 HG23 -0.07 0.05 -0.03 -0.04 1.22 1.12 2k9cA16 PHE 248 H -0.23 -0.26 -0.44 -0.55 8.34 6.85 2k9cA16 PHE 248 HA -0.04 0.13 0.12 -0.75 4.62 4.07 2k9cA16 PHE 248 HB2 -0.04 0.20 -0.03 -0.04 3.15 3.25 2k9cA16 PHE 248 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.95 2k9cA16 PHE 248 HD2 0.08 0.01 -0.24 -0.04 7.28 7.09 2k9cA16 PHE 248 HE2 0.12 0.04 -0.06 -0.04 7.38 7.44 2k9cA16 PHE 248 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.17 2k9cA16 ARG 249 H 0.07 0.26 0.13 -0.55 8.46 8.38 2k9cA16 ARG 249 HA 0.03 0.10 0.38 -0.75 4.34 4.10 2k9cA16 ARG 249 HB2 0.03 -0.14 -0.46 -0.04 1.90 1.29 2k9cA16 ARG 249 HB3 0.03 -0.01 -0.12 -0.04 1.80 1.66 2k9cA16 ARG 249 HG2 0.02 0.17 0.25 -0.04 1.67 2.08 2k9cA16 ARG 249 HG3 0.02 -0.09 0.02 -0.04 1.67 1.58 2k9cA16 ARG 249 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2k9cA16 ARG 249 HD3 0.03 0.03 0.06 -0.04 3.22 3.30 2k9cA16 LEU 250 H 0.02 0.23 0.16 -0.55 8.37 8.24 2k9cA16 LEU 250 HA -0.01 0.17 0.90 -0.75 4.35 4.65 2k9cA16 LEU 250 HB2 0.04 0.02 -0.02 -0.04 1.64 1.63 2k9cA16 LEU 250 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 2k9cA16 LEU 250 HG -0.03 -0.07 -0.19 -0.04 1.64 1.31 2k9cA16 LEU 250 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 2k9cA16 LEU 250 HD23 -0.22 0.00 -0.21 -0.04 0.89 0.42 2k9cA16 SER 251 H 0.14 0.14 0.13 -0.55 8.46 8.33 2k9cA16 SER 251 HA 0.07 0.17 0.66 -0.75 4.49 4.63 2k9cA16 SER 251 HB2 0.08 -0.13 0.14 -0.04 3.95 4.00 2k9cA16 SER 251 HB3 0.14 0.06 0.12 -0.04 3.93 4.21 2k9cA16 ALA 252 H 0.06 0.11 0.14 -0.55 8.40 8.16 2k9cA16 ALA 252 HA 0.06 0.09 0.55 -0.75 4.34 4.29 2k9cA16 ALA 252 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 2k9cA16 ASP 253 H 0.05 0.19 0.17 -0.55 8.40 8.27 2k9cA16 ASP 253 HA 0.03 0.04 0.28 -0.75 4.63 4.22 2k9cA16 ASP 253 HB2 0.02 -0.02 -0.50 -0.04 2.71 2.16 2k9cA16 ASP 253 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 2k9cA16 ASP 254 H 0.10 0.15 -0.63 -0.55 8.40 7.47 2k9cA16 ASP 254 HA -0.02 0.24 0.64 -0.75 4.63 4.73 2k9cA16 ASP 254 HB2 0.17 0.03 -0.19 -0.04 2.71 2.68 2k9cA16 ASP 254 HB3 0.43 0.04 -0.08 -0.04 2.70 3.05 2k9cA16 ILE 255 H 0.25 0.14 0.04 -0.55 8.25 8.13 2k9cA16 ILE 255 HA 0.67 0.15 0.35 -0.75 4.18 4.59 2k9cA16 ILE 255 HB 0.25 0.11 0.02 -0.04 1.89 2.23 2k9cA16 ILE 255 HG12 0.16 -0.07 0.07 -0.04 1.49 1.61 2k9cA16 ILE 255 HG13 0.16 -0.01 -0.13 -0.04 1.21 1.19 2k9cA16 ILE 255 HG23 0.25 0.02 -0.00 -0.04 0.93 1.16 2k9cA16 ILE 255 HD13 0.12 0.03 -0.05 -0.04 0.88 0.94 2k9cA16 ARG 256 H 0.11 -0.06 -0.63 -0.55 8.46 7.33 2k9cA16 ARG 256 HA 0.14 0.20 0.55 -0.75 4.34 4.47 2k9cA16 ARG 256 HB2 0.05 -0.08 -0.07 -0.04 1.90 1.76 2k9cA16 ARG 256 HB3 0.06 0.02 0.11 -0.04 1.80 1.94 2k9cA16 ARG 256 HG2 0.17 0.05 -0.04 -0.04 1.67 1.81 2k9cA16 ARG 256 HG3 0.21 0.07 -0.18 -0.04 1.67 1.73 2k9cA16 ARG 256 HD2 0.12 0.07 -0.05 -0.04 3.22 3.32 2k9cA16 ARG 256 HD3 0.09 -0.17 -0.04 -0.04 3.22 3.05 2k9cA16 GLY 257 H -0.04 0.34 -0.92 -0.55 8.43 7.26 2k9cA16 GLY 257 HA2 -0.04 0.15 0.80 -0.51 4.01 4.42 2k9cA16 GLY 257 HA3 -0.10 0.04 0.26 -0.51 4.01 3.70 2k9cA16 ILE 258 H -0.03 0.14 -0.22 -0.55 8.25 7.59 2k9cA16 ILE 258 HA -0.15 0.05 0.33 -0.75 4.18 3.66 2k9cA16 ILE 258 HB -0.01 -0.04 -0.04 -0.04 1.89 1.76 2k9cA16 ILE 258 HG12 -0.51 -0.06 -0.05 -0.04 1.49 0.82 2k9cA16 ILE 258 HG13 -0.52 0.12 0.08 -0.04 1.21 0.85 2k9cA16 ILE 258 HG23 0.02 0.04 -0.36 -0.04 0.93 0.59 2k9cA16 ILE 258 HD13 -0.46 -0.06 -0.28 -0.04 0.88 0.04 2k9cA16 GLN 259 H 0.03 0.09 0.08 -0.55 8.47 8.13 2k9cA16 GLN 259 HA 0.03 0.30 0.88 -0.75 4.36 4.81 2k9cA16 GLN 259 HB2 0.06 0.04 -0.06 -0.04 2.15 2.15 2k9cA16 GLN 259 HB3 0.06 -0.00 0.01 -0.04 2.02 2.05 2k9cA16 GLN 259 HG2 0.05 0.09 0.06 -0.04 2.40 2.55 2k9cA16 GLN 259 HG3 0.03 -0.16 0.16 -0.04 2.39 2.38 2k9cA16 GLN 259 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 2k9cA16 GLN 259 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2k9cA16 SER 260 H 0.04 0.24 0.09 -0.55 8.46 8.29 2k9cA16 SER 260 HA 0.05 0.01 0.50 -0.75 4.49 4.30 2k9cA16 SER 260 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 2k9cA16 SER 260 HB3 0.03 0.06 0.21 -0.04 3.93 4.20 2k9cA16 LEU 261 H 0.07 0.57 -0.10 -0.55 8.37 8.37 2k9cA16 LEU 261 HA 0.02 0.20 0.68 -0.75 4.35 4.50 2k9cA16 LEU 261 HB2 0.05 0.39 0.06 -0.04 1.64 2.10 2k9cA16 LEU 261 HB3 0.08 -0.13 -0.05 -0.04 1.64 1.49 2k9cA16 LEU 261 HG 0.15 -0.11 -0.10 -0.04 1.64 1.55 2k9cA16 LEU 261 HD13 0.16 0.05 -0.18 -0.04 0.93 0.91 2k9cA16 LEU 261 HD23 0.10 0.01 -0.04 -0.04 0.89 0.92 2k9cA16 TYR 262 H 0.13 -0.10 0.03 -0.55 8.29 7.79 2k9cA16 TYR 262 HA 0.03 0.23 0.76 -0.75 4.56 4.82 2k9cA16 TYR 262 HB2 0.03 -0.05 -0.11 -0.04 3.06 2.90 2k9cA16 TYR 262 HB3 0.02 -0.02 -0.04 -0.04 2.98 2.90 2k9cA16 TYR 262 HD2 0.03 -0.00 -0.00 -0.04 7.15 7.13 2k9cA16 TYR 262 HE2 0.03 -0.03 0.00 -0.04 6.85 6.81 2k9cA16 GLY 263 H 0.14 0.01 0.09 -0.55 8.43 8.13 2k9cA16 GLY 263 HA2 0.06 0.06 0.19 -0.51 4.01 3.81 2k9cA16 GLY 263 HA3 0.08 0.17 0.32 -0.51 4.01 4.07