============================================================================= 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 0.374 16.405 15.333 -99.200 -91.000 TYR 2 0.840 -5.877 15.746 10.377 -99.200 -91.000 TYR 5 0.840 -7.178 6.267 6.342 -99.200 -91.000 TYR 10 0.840 -15.203 -1.854 -6.438 -99.200 -91.000 TYR 21 0.840 -14.621 -7.232 8.118 -99.200 -91.000 PHE 27 1.000 -6.905 2.134 9.315 -99.200 -91.000 TRP 30 1.040 -0.501 1.197 6.021 -99.200 -91.000 TRP6 30 1.020 -2.519 1.661 4.892 -99.200 -91.000 PHE 38 1.000 -10.253 6.471 14.223 -99.200 -91.000 PHE 52 1.000 -5.780 6.401 -13.970 -99.200 -91.000 HIS 57 0.900 5.803 10.759 -19.862 -99.200 -91.000 HIS 61 0.900 10.002 11.470 -19.545 -99.200 -91.000 PHE 63 1.000 4.690 3.280 -18.971 -99.200 -91.000 HIS 72 0.900 5.508 8.700 -6.144 -99.200 -91.000 PHE 74 1.000 8.043 15.335 1.045 -99.200 -91.000 HIS 85 0.900 3.198 3.176 -8.184 -99.200 -91.000 PHE 86 1.000 0.785 -4.390 -6.725 -99.200 -91.000 PHE 91 1.000 -1.692 -13.853 -13.143 -99.200 -91.000 TRP 92 1.040 -4.468 -6.655 -8.097 -99.200 -91.000 TRP6 92 1.020 -4.994 -4.625 -9.177 -99.200 -91.000 HIS 95 0.900 -1.227 -17.120 -0.502 -99.200 -91.000 PHE 102 1.000 -6.583 -3.086 -2.608 -99.200 -91.000 HIS 107 0.900 6.976 -3.108 -0.735 -99.200 -91.000 HIS 111 0.900 9.697 3.135 -1.166 -99.200 -91.000 HIS 117 0.900 15.895 1.086 2.441 -99.200 -91.000 PHE 126 1.000 16.305 -5.345 1.399 -99.200 -91.000 TYR 129 0.840 5.336 -6.847 -4.506 -99.200 -91.000 TYR 131 0.840 5.530 -15.423 -1.982 -99.200 -91.000 PHE 137 1.000 -4.854 -10.841 7.186 -99.200 -91.000 TYR 151 0.840 8.738 13.791 14.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9cA12 HIS 112 HA 0.02 -0.21 0.23 -0.75 4.63 3.91 2k9cA12 HIS 112 HB2 0.14 -0.03 0.11 -0.04 3.26 3.45 2k9cA12 HIS 112 HB3 0.13 -0.00 -0.03 -0.04 3.20 3.25 2k9cA12 HIS 112 HD2 0.00 -0.09 0.09 -0.04 6.97 6.92 2k9cA12 HIS 112 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 2k9cA12 TYR 113 H 0.27 0.12 0.09 -0.55 8.29 8.22 2k9cA12 TYR 113 HA 0.08 0.14 0.84 -0.75 4.56 4.87 2k9cA12 TYR 113 HB2 0.02 -0.05 -0.00 -0.04 3.06 2.99 2k9cA12 TYR 113 HB3 0.04 -0.04 -0.05 -0.04 2.98 2.89 2k9cA12 TYR 113 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 2k9cA12 TYR 113 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2k9cA12 ILE 114 H 0.19 0.15 0.17 -0.55 8.25 8.20 2k9cA12 ILE 114 HA -0.15 0.28 0.84 -0.75 4.18 4.40 2k9cA12 ILE 114 HB 0.10 -0.08 0.09 -0.04 1.89 1.96 2k9cA12 ILE 114 HG12 0.24 0.03 0.02 -0.04 1.49 1.74 2k9cA12 ILE 114 HG13 0.36 -0.08 -0.15 -0.04 1.21 1.31 2k9cA12 ILE 114 HG23 0.02 0.06 -0.19 -0.04 0.93 0.78 2k9cA12 ILE 114 HD13 0.36 0.01 -0.07 -0.04 0.88 1.13 2k9cA12 THR 115 H -0.03 0.30 0.14 -0.55 8.28 8.14 2k9cA12 THR 115 HA -0.49 0.02 0.64 -0.75 4.39 3.81 2k9cA12 THR 115 HB -0.04 0.24 -0.01 -0.04 4.32 4.47 2k9cA12 THR 115 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 2k9cA12 TYR 116 H -0.69 0.15 0.08 -0.55 8.29 7.28 2k9cA12 TYR 116 HA 0.03 0.22 0.96 -0.75 4.56 5.02 2k9cA12 TYR 116 HB2 0.01 -0.06 -0.12 -0.04 3.06 2.85 2k9cA12 TYR 116 HB3 0.07 -0.04 0.10 -0.04 2.98 3.07 2k9cA12 TYR 116 HD2 -0.04 0.02 -0.21 -0.04 7.15 6.88 2k9cA12 TYR 116 HE2 -0.15 0.03 -0.10 -0.04 6.85 6.59 2k9cA12 ARG 117 H 0.15 0.05 -0.19 -0.55 8.46 7.92 2k9cA12 ARG 117 HA 0.08 -0.04 0.35 -0.75 4.34 3.98 2k9cA12 ARG 117 HB2 0.04 -0.03 -0.44 -0.04 1.90 1.43 2k9cA12 ARG 117 HB3 0.05 0.01 -0.07 -0.04 1.80 1.76 2k9cA12 ARG 117 HG2 0.04 -0.15 0.19 -0.04 1.67 1.71 2k9cA12 ARG 117 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.63 2k9cA12 ARG 117 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 2k9cA12 ARG 117 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 2k9cA12 ILE 118 H 0.09 0.09 -0.01 -0.55 8.25 7.86 2k9cA12 ILE 118 HA 0.12 0.03 0.64 -0.75 4.18 4.21 2k9cA12 ILE 118 HB 0.15 -0.08 -0.08 -0.04 1.89 1.84 2k9cA12 ILE 118 HG12 0.08 -0.05 0.07 -0.04 1.49 1.55 2k9cA12 ILE 118 HG13 0.11 -0.01 -0.08 -0.04 1.21 1.19 2k9cA12 ILE 118 HG23 0.14 0.05 -0.06 -0.04 0.93 1.02 2k9cA12 ILE 118 HD13 0.10 0.04 0.00 -0.04 0.88 0.98 2k9cA12 ASN 119 H 0.10 0.04 0.26 -0.55 8.53 8.39 2k9cA12 ASN 119 HA 0.07 0.18 0.66 -0.75 4.76 4.91 2k9cA12 ASN 119 HB2 0.08 0.02 0.13 -0.04 2.88 3.07 2k9cA12 ASN 119 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 2k9cA12 ASN 119 HD21 0.08 0.00 -0.00 -0.04 7.03 7.07 2k9cA12 ASN 119 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 2k9cA12 ASN 120 H 0.10 -0.01 -0.07 -0.55 8.53 8.00 2k9cA12 ASN 120 HA 0.00 0.07 0.52 -0.75 4.76 4.60 2k9cA12 ASN 120 HB2 -0.00 -0.05 -0.27 -0.04 2.88 2.52 2k9cA12 ASN 120 HB3 -0.07 0.02 -0.01 -0.04 2.79 2.69 2k9cA12 ASN 120 HD21 -0.14 -0.03 -0.03 -0.04 7.03 6.79 2k9cA12 ASN 120 HD22 -0.12 -0.02 0.00 -0.04 7.74 7.56 2k9cA12 TYR 121 H 0.15 0.13 0.04 -0.55 8.29 8.07 2k9cA12 TYR 121 HA 0.12 0.01 0.44 -0.75 4.56 4.37 2k9cA12 TYR 121 HB2 0.00 0.02 0.05 -0.04 3.06 3.10 2k9cA12 TYR 121 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 2k9cA12 TYR 121 HD2 -0.02 0.11 -0.13 -0.04 7.15 7.07 2k9cA12 TYR 121 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2k9cA12 THR 122 H 0.35 0.04 0.18 -0.55 8.28 8.30 2k9cA12 THR 122 HA -0.17 0.16 0.54 -0.75 4.39 4.17 2k9cA12 THR 122 HB -1.04 0.09 0.10 -0.04 4.32 3.43 2k9cA12 THR 122 HG23 0.30 0.01 0.08 -0.04 1.22 1.57 2k9cA12 PRO 123 HA -0.06 -0.02 0.40 -0.51 4.44 4.24 2k9cA12 PRO 123 HB2 -0.17 0.05 -0.02 -0.04 2.28 2.09 2k9cA12 PRO 123 HB3 -0.14 0.03 0.08 -0.04 2.02 1.95 2k9cA12 PRO 123 HG2 -0.44 0.04 0.14 -0.04 2.03 1.73 2k9cA12 PRO 123 HG3 -0.18 0.03 0.09 -0.04 2.03 1.92 2k9cA12 PRO 123 HD2 -0.69 0.10 0.22 -0.04 3.68 3.27 2k9cA12 PRO 123 HD3 -0.26 0.18 0.20 -0.04 3.65 3.73 2k9cA12 ASP 124 H -0.03 0.05 0.07 -0.55 8.40 7.94 2k9cA12 ASP 124 HA -0.13 0.29 0.88 -0.75 4.63 4.92 2k9cA12 ASP 124 HB2 0.00 0.05 -0.00 -0.04 2.71 2.71 2k9cA12 ASP 124 HB3 0.01 -0.09 0.02 -0.04 2.70 2.59 2k9cA12 MET 125 H -0.01 0.07 -0.06 -0.55 8.47 7.93 2k9cA12 MET 125 HA -0.01 0.16 0.48 -0.75 4.52 4.39 2k9cA12 MET 125 HB2 0.01 -0.06 -0.18 -0.04 2.15 1.88 2k9cA12 MET 125 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.06 2k9cA12 MET 125 HG2 -0.00 0.06 0.26 -0.04 2.63 2.90 2k9cA12 MET 125 HG3 0.01 0.05 0.02 -0.04 2.56 2.60 2k9cA12 MET 125 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 2k9cA12 ASN 126 H -0.01 0.19 0.10 -0.55 8.53 8.27 2k9cA12 ASN 126 HA -0.03 0.23 0.85 -0.75 4.76 5.05 2k9cA12 ASN 126 HB2 -0.02 0.07 0.22 -0.04 2.88 3.10 2k9cA12 ASN 126 HB3 -0.04 -0.25 0.14 -0.04 2.79 2.59 2k9cA12 ASN 126 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2k9cA12 ASN 126 HD22 -0.01 0.09 0.01 -0.04 7.74 7.78 2k9cA12 ARG 127 H -0.06 0.35 0.22 -0.55 8.46 8.42 2k9cA12 ARG 127 HA -0.19 0.09 0.36 -0.75 4.34 3.85 2k9cA12 ARG 127 HB2 -0.27 0.07 0.07 -0.04 1.90 1.73 2k9cA12 ARG 127 HB3 -0.14 0.09 0.15 -0.04 1.80 1.85 2k9cA12 ARG 127 HG2 -0.07 0.10 0.07 -0.04 1.67 1.72 2k9cA12 ARG 127 HG3 -0.08 -0.27 0.14 -0.04 1.67 1.43 2k9cA12 ARG 127 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.01 2k9cA12 ARG 127 HD3 -0.13 0.01 -0.28 -0.04 3.22 2.78 2k9cA12 GLU 128 H -0.07 0.06 -0.28 -0.55 8.60 7.76 2k9cA12 GLU 128 HA -0.06 0.17 0.56 -0.75 4.29 4.21 2k9cA12 GLU 128 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.06 2k9cA12 GLU 128 HB3 -0.06 0.04 -0.05 -0.04 1.99 1.87 2k9cA12 GLU 128 HG2 -0.03 0.01 0.07 -0.04 2.34 2.34 2k9cA12 GLU 128 HG3 -0.04 0.03 0.03 -0.04 2.34 2.31 2k9cA12 ASP 129 H -0.05 0.03 -0.22 -0.55 8.40 7.61 2k9cA12 ASP 129 HA -0.04 0.15 0.52 -0.75 4.63 4.51 2k9cA12 ASP 129 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.73 2k9cA12 ASP 129 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 2k9cA12 VAL 130 H -0.06 0.43 -0.28 -0.55 8.24 7.78 2k9cA12 VAL 130 HA -0.07 0.02 0.46 -0.75 4.13 3.79 2k9cA12 VAL 130 HB -0.14 0.13 0.14 -0.04 2.12 2.21 2k9cA12 VAL 130 HG13 -0.16 0.02 -0.07 -0.04 0.97 0.72 2k9cA12 VAL 130 HG23 -0.05 -0.03 -0.10 -0.04 0.95 0.74 2k9cA12 ASP 131 H -0.10 0.34 -0.07 -0.55 8.40 8.02 2k9cA12 ASP 131 HA -0.14 0.10 0.27 -0.75 4.63 4.11 2k9cA12 ASP 131 HB2 -0.08 -0.08 0.03 -0.04 2.71 2.54 2k9cA12 ASP 131 HB3 -0.10 0.07 0.08 -0.04 2.70 2.72 2k9cA12 TYR 132 H 0.06 0.13 -0.69 -0.55 8.29 7.23 2k9cA12 TYR 132 HA -0.12 0.10 0.55 -0.75 4.56 4.34 2k9cA12 TYR 132 HB2 -0.09 0.10 0.12 -0.04 3.06 3.14 2k9cA12 TYR 132 HB3 -0.11 0.04 -0.02 -0.04 2.98 2.84 2k9cA12 TYR 132 HD2 -0.10 0.00 -0.04 -0.04 7.15 6.98 2k9cA12 TYR 132 HE2 -0.07 0.01 -0.01 -0.04 6.85 6.74 2k9cA12 ALA 133 H -0.00 0.56 0.02 -0.55 8.40 8.43 2k9cA12 ALA 133 HA -0.13 0.05 0.43 -0.75 4.34 3.93 2k9cA12 ALA 133 HB3 -0.00 -0.03 0.16 -0.04 1.41 1.49 2k9cA12 ILE 134 H -0.17 0.75 0.01 -0.55 8.25 8.29 2k9cA12 ILE 134 HA -0.10 -0.04 0.32 -0.75 4.18 3.61 2k9cA12 ILE 134 HB -0.30 0.16 -0.09 -0.04 1.89 1.62 2k9cA12 ILE 134 HG12 -0.84 -0.10 -0.00 -0.04 1.49 0.51 2k9cA12 ILE 134 HG13 -0.40 0.13 0.07 -0.04 1.21 0.97 2k9cA12 ILE 134 HG23 -0.23 -0.00 0.02 -0.04 0.93 0.67 2k9cA12 ILE 134 HD13 -1.32 -0.01 -0.07 -0.04 0.88 -0.56 2k9cA12 ARG 135 H -0.20 0.18 -0.78 -0.55 8.46 7.10 2k9cA12 ARG 135 HA -0.16 0.09 0.38 -0.75 4.34 3.90 2k9cA12 ARG 135 HB2 -0.29 0.20 0.28 -0.04 1.90 2.05 2k9cA12 ARG 135 HB3 -0.32 0.13 0.09 -0.04 1.80 1.66 2k9cA12 ARG 135 HG2 -0.10 -0.08 0.09 -0.04 1.67 1.54 2k9cA12 ARG 135 HG3 -0.21 -0.09 0.11 -0.04 1.67 1.44 2k9cA12 ARG 135 HD2 -0.48 0.06 0.02 -0.04 3.22 2.78 2k9cA12 ARG 135 HD3 -0.24 -0.01 -0.02 -0.04 3.22 2.90 2k9cA12 LYS 136 H -0.28 0.46 -0.39 -0.55 8.42 7.66 2k9cA12 LYS 136 HA -0.28 0.06 0.37 -0.75 4.32 3.72 2k9cA12 LYS 136 HB2 -0.25 0.04 0.06 -0.04 1.87 1.68 2k9cA12 LYS 136 HB3 -0.19 -0.04 0.00 -0.04 1.79 1.52 2k9cA12 LYS 136 HG2 -0.55 0.12 0.12 -0.04 1.46 1.11 2k9cA12 LYS 136 HG3 -1.86 -0.06 0.02 -0.04 1.46 -0.49 2k9cA12 LYS 136 HD2 -0.99 -0.01 -0.09 -0.04 1.69 0.56 2k9cA12 LYS 136 HD3 -0.37 0.05 0.01 -0.04 1.68 1.32 2k9cA12 LYS 136 HE2 -0.24 0.01 -0.04 -0.04 2.99 2.68 2k9cA12 LYS 136 HE3 -0.34 -0.01 -0.07 -0.04 2.99 2.53 2k9cA12 ALA 137 H -0.18 0.38 -0.29 -0.55 8.40 7.77 2k9cA12 ALA 137 HA -0.21 0.02 0.37 -0.75 4.34 3.75 2k9cA12 ALA 137 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 2k9cA12 PHE 138 H -0.44 0.40 -0.34 -0.55 8.34 7.42 2k9cA12 PHE 138 HA -2.34 0.04 0.36 -0.75 4.62 1.94 2k9cA12 PHE 138 HB2 -0.54 -0.01 -0.11 -0.04 3.15 2.45 2k9cA12 PHE 138 HB3 -0.46 0.24 0.14 -0.04 3.06 2.93 2k9cA12 PHE 138 HD2 -0.27 0.02 0.00 -0.04 7.28 6.99 2k9cA12 PHE 138 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.28 2k9cA12 PHE 138 HZ -0.04 0.03 -0.06 -0.04 7.32 7.20 2k9cA12 GLN 139 H -0.55 0.51 -0.13 -0.55 8.47 7.75 2k9cA12 GLN 139 HA -0.84 -0.01 0.36 -0.75 4.36 3.12 2k9cA12 GLN 139 HB2 -0.36 0.10 0.14 -0.04 2.15 2.00 2k9cA12 GLN 139 HB3 -0.28 0.05 -0.02 -0.04 2.02 1.73 2k9cA12 GLN 139 HG2 -0.33 -0.03 0.06 -0.04 2.40 2.06 2k9cA12 GLN 139 HG3 -0.40 -0.03 0.02 -0.04 2.39 1.94 2k9cA12 GLN 139 HE21 -0.15 -0.01 0.03 -0.04 6.97 6.79 2k9cA12 GLN 139 HE22 -0.10 0.00 0.02 -0.04 7.69 7.57 2k9cA12 VAL 140 H -0.70 0.23 -0.90 -0.55 8.24 6.32 2k9cA12 VAL 140 HA -0.18 0.02 0.39 -0.75 4.13 3.61 2k9cA12 VAL 140 HB -0.61 0.25 0.08 -0.04 2.12 1.80 2k9cA12 VAL 140 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.86 2k9cA12 VAL 140 HG23 -0.15 -0.02 -0.03 -0.04 0.95 0.71 2k9cA12 TRP 141 H -0.92 0.32 -0.11 -0.55 7.97 6.71 2k9cA12 TRP 141 HA -0.02 0.13 0.52 -0.75 4.62 4.49 2k9cA12 TRP 141 HB2 0.04 0.04 -0.04 -0.04 3.23 3.23 2k9cA12 TRP 141 HB3 0.02 -0.01 -0.00 -0.04 3.23 3.19 2k9cA12 TRP 141 HD1 -0.01 -0.01 -0.22 -0.04 7.22 6.94 2k9cA12 TRP 141 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.10 2k9cA12 TRP 141 HE3 0.08 0.01 -0.02 -0.04 7.59 7.62 2k9cA12 TRP 141 HZ2 0.03 -0.09 -0.35 -0.04 7.44 6.99 2k9cA12 TRP 141 HZ3 -0.27 0.06 -0.08 -0.04 7.13 6.79 2k9cA12 TRP 141 HH2 -0.01 -0.12 -0.57 -0.04 7.19 6.44 2k9cA12 SER 142 H -0.31 0.48 -0.07 -0.55 8.46 8.02 2k9cA12 SER 142 HA 0.07 0.18 0.49 -0.75 4.49 4.47 2k9cA12 SER 142 HB2 -1.06 0.12 0.03 -0.04 3.95 3.00 2k9cA12 SER 142 HB3 -0.52 0.01 -0.05 -0.04 3.93 3.32 2k9cA12 ASN 143 H -0.21 0.39 -0.29 -0.55 8.53 7.88 2k9cA12 ASN 143 HA -0.07 0.03 0.41 -0.75 4.76 4.38 2k9cA12 ASN 143 HB2 -0.16 0.00 0.16 -0.04 2.88 2.84 2k9cA12 ASN 143 HB3 -0.10 0.04 0.05 -0.04 2.79 2.74 2k9cA12 ASN 143 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.92 2k9cA12 ASN 143 HD22 -0.04 -0.08 0.02 -0.04 7.74 7.61 2k9cA12 VAL 144 H -0.00 -0.06 -1.07 -0.55 8.24 6.56 2k9cA12 VAL 144 HA 0.01 0.41 0.79 -0.75 4.13 4.59 2k9cA12 VAL 144 HB 0.09 -0.05 -0.02 -0.04 2.12 2.10 2k9cA12 VAL 144 HG13 0.05 0.00 -0.45 -0.04 0.97 0.53 2k9cA12 VAL 144 HG23 0.03 -0.05 -0.19 -0.04 0.95 0.70 2k9cA12 THR 145 H 0.06 0.23 -0.15 -0.55 8.28 7.87 2k9cA12 THR 145 HA 0.03 0.19 0.99 -0.75 4.39 4.84 2k9cA12 THR 145 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 2k9cA12 THR 145 HG23 0.08 -0.05 -0.05 -0.04 1.22 1.17 2k9cA12 PRO 146 HA 0.04 0.02 0.44 -0.51 4.44 4.42 2k9cA12 PRO 146 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.23 2k9cA12 PRO 146 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2k9cA12 PRO 146 HG2 -0.04 -0.00 0.16 -0.04 2.03 2.11 2k9cA12 PRO 146 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2k9cA12 PRO 146 HD2 -0.01 0.08 0.25 -0.04 3.68 3.95 2k9cA12 PRO 146 HD3 0.00 0.26 -0.21 -0.04 3.65 3.66 2k9cA12 LEU 147 H 0.07 0.11 0.11 -0.55 8.37 8.11 2k9cA12 LEU 147 HA -0.02 0.06 0.51 -0.75 4.35 4.15 2k9cA12 LEU 147 HB2 0.11 -0.11 0.02 -0.04 1.64 1.62 2k9cA12 LEU 147 HB3 0.01 0.10 0.07 -0.04 1.64 1.78 2k9cA12 LEU 147 HG 0.13 0.08 0.03 -0.04 1.64 1.84 2k9cA12 LEU 147 HD13 0.19 -0.01 0.17 -0.04 0.93 1.23 2k9cA12 LEU 147 HD23 0.06 -0.04 -0.42 -0.04 0.89 0.45 2k9cA12 LYS 148 H 0.16 0.36 0.25 -0.55 8.42 8.64 2k9cA12 LYS 148 HA 0.02 0.07 0.39 -0.75 4.32 4.04 2k9cA12 LYS 148 HB2 -0.24 -0.14 0.13 -0.04 1.87 1.58 2k9cA12 LYS 148 HB3 -0.10 0.26 0.16 -0.04 1.79 2.07 2k9cA12 LYS 148 HG2 0.13 -0.06 -0.20 -0.04 1.46 1.28 2k9cA12 LYS 148 HG3 -0.09 -0.00 -0.14 -0.04 1.46 1.19 2k9cA12 LYS 148 HD2 -0.01 0.28 -0.54 -0.04 1.69 1.39 2k9cA12 LYS 148 HD3 0.10 0.01 -0.39 -0.04 1.68 1.36 2k9cA12 LYS 148 HE2 0.18 -0.03 -0.13 -0.04 2.99 2.96 2k9cA12 LYS 148 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 2k9cA12 PHE 149 H -0.60 0.21 0.10 -0.55 8.34 7.50 2k9cA12 PHE 149 HA 0.09 0.17 0.85 -0.75 4.62 4.98 2k9cA12 PHE 149 HB2 0.07 -0.02 0.04 -0.04 3.15 3.20 2k9cA12 PHE 149 HB3 0.27 0.09 -0.04 -0.04 3.06 3.34 2k9cA12 PHE 149 HD2 0.10 0.02 -0.05 -0.04 7.28 7.30 2k9cA12 PHE 149 HE2 0.05 0.02 0.02 -0.04 7.38 7.43 2k9cA12 PHE 149 HZ 0.04 0.01 0.03 -0.04 7.32 7.35 2k9cA12 SER 150 H 0.08 0.37 0.07 -0.55 8.46 8.44 2k9cA12 SER 150 HA -0.03 0.17 0.99 -0.75 4.49 4.87 2k9cA12 SER 150 HB2 -0.18 -0.02 -0.06 -0.04 3.95 3.64 2k9cA12 SER 150 HB3 -0.06 0.06 0.17 -0.04 3.93 4.05 2k9cA12 LYS 151 H 0.01 0.31 0.10 -0.55 8.42 8.29 2k9cA12 LYS 151 HA -0.03 0.12 0.49 -0.75 4.32 4.15 2k9cA12 LYS 151 HB2 -0.11 0.08 0.13 -0.04 1.87 1.92 2k9cA12 LYS 151 HB3 -0.16 0.20 0.03 -0.04 1.79 1.82 2k9cA12 LYS 151 HG2 -0.84 -0.10 -0.01 -0.04 1.46 0.47 2k9cA12 LYS 151 HG3 -0.21 -0.03 -0.12 -0.04 1.46 1.07 2k9cA12 LYS 151 HD2 -0.07 0.08 -0.33 -0.04 1.69 1.32 2k9cA12 LYS 151 HD3 -0.20 -0.06 0.01 -0.04 1.68 1.38 2k9cA12 LYS 151 HE2 0.14 -0.06 -0.14 -0.04 2.99 2.89 2k9cA12 LYS 151 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 2k9cA12 ILE 152 H -0.02 0.24 0.10 -0.55 8.25 8.03 2k9cA12 ILE 152 HA 0.00 0.14 0.95 -0.75 4.18 4.52 2k9cA12 ILE 152 HB 0.00 0.01 0.15 -0.04 1.89 2.01 2k9cA12 ILE 152 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 2k9cA12 ILE 152 HG13 0.00 0.13 -0.62 -0.04 1.21 0.68 2k9cA12 ILE 152 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2k9cA12 ILE 152 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 2k9cA12 ASN 153 H 0.01 0.24 0.12 -0.55 8.53 8.35 2k9cA12 ASN 153 HA 0.02 0.19 0.73 -0.75 4.76 4.95 2k9cA12 ASN 153 HB2 0.06 -0.16 0.01 -0.04 2.88 2.75 2k9cA12 ASN 153 HB3 0.05 0.35 -0.22 -0.04 2.79 2.93 2k9cA12 ASN 153 HD21 0.10 -0.10 -0.33 -0.04 7.03 6.65 2k9cA12 ASN 153 HD22 0.04 -0.16 -0.39 -0.04 7.74 7.19 2k9cA12 THR 154 H 0.02 0.19 0.06 -0.55 8.28 8.01 2k9cA12 THR 154 HA -0.02 0.12 0.74 -0.75 4.39 4.48 2k9cA12 THR 154 HB 0.00 0.01 0.21 -0.04 4.32 4.50 2k9cA12 THR 154 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 2k9cA12 GLY 155 H -0.05 0.24 0.05 -0.55 8.43 8.13 2k9cA12 GLY 155 HA2 -0.10 0.01 0.38 -0.51 4.01 3.79 2k9cA12 GLY 155 HA3 -0.09 0.07 0.56 -0.51 4.01 4.04 2k9cA12 MET 156 H -0.14 0.11 0.07 -0.55 8.47 7.95 2k9cA12 MET 156 HA -0.17 -0.03 0.26 -0.75 4.52 3.82 2k9cA12 MET 156 HB2 -0.19 -0.01 0.18 -0.04 2.15 2.10 2k9cA12 MET 156 HB3 -0.42 0.04 0.01 -0.04 2.03 1.62 2k9cA12 MET 156 HG2 -1.55 0.05 0.00 -0.04 2.63 1.09 2k9cA12 MET 156 HG3 -0.32 -0.04 0.02 -0.04 2.56 2.18 2k9cA12 MET 156 HE3 -0.14 0.00 0.02 -0.04 2.10 1.94 2k9cA12 ALA 157 H -0.03 0.02 0.12 -0.55 8.40 7.96 2k9cA12 ALA 157 HA -0.00 0.21 0.76 -0.75 4.34 4.55 2k9cA12 ALA 157 HB3 0.01 0.07 -0.00 -0.04 1.41 1.45 2k9cA12 ASP 158 H 0.32 0.13 0.02 -0.55 8.40 8.33 2k9cA12 ASP 158 HA 0.24 0.15 0.52 -0.75 4.63 4.78 2k9cA12 ASP 158 HB2 0.03 0.01 0.09 -0.04 2.71 2.81 2k9cA12 ASP 158 HB3 0.36 0.00 0.02 -0.04 2.70 3.04 2k9cA12 ILE 159 H 0.16 0.38 -0.15 -0.55 8.25 8.09 2k9cA12 ILE 159 HA 0.21 -0.28 0.34 -0.75 4.18 3.69 2k9cA12 ILE 159 HB 0.04 0.26 0.20 -0.04 1.89 2.36 2k9cA12 ILE 159 HG12 -0.08 -0.19 -0.69 -0.04 1.49 0.48 2k9cA12 ILE 159 HG13 -0.04 0.21 -0.02 -0.04 1.21 1.32 2k9cA12 ILE 159 HG23 0.09 0.05 0.26 -0.04 0.93 1.29 2k9cA12 ILE 159 HD13 0.15 -0.00 -0.02 -0.04 0.88 0.97 2k9cA12 LEU 160 H 0.07 0.24 0.17 -0.55 8.37 8.31 2k9cA12 LEU 160 HA 0.10 -0.06 0.60 -0.75 4.35 4.24 2k9cA12 LEU 160 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 2k9cA12 LEU 160 HB3 0.07 -0.06 0.11 -0.04 1.64 1.72 2k9cA12 LEU 160 HG 0.07 -0.18 0.12 -0.04 1.64 1.60 2k9cA12 LEU 160 HD13 0.03 0.02 0.07 -0.04 0.93 1.01 2k9cA12 LEU 160 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 2k9cA12 VAL 161 H 0.13 -0.12 0.24 -0.55 8.24 7.94 2k9cA12 VAL 161 HA 0.13 0.12 0.46 -0.75 4.13 4.09 2k9cA12 VAL 161 HB 0.19 0.03 -0.03 -0.04 2.12 2.27 2k9cA12 VAL 161 HG13 0.23 0.04 0.05 -0.04 0.97 1.25 2k9cA12 VAL 161 HG23 0.15 -0.03 0.18 -0.04 0.95 1.20 2k9cA12 VAL 162 H 0.10 0.18 0.03 -0.55 8.24 8.00 2k9cA12 VAL 162 HA 0.07 0.14 0.80 -0.75 4.13 4.39 2k9cA12 VAL 162 HB 0.01 -0.07 0.02 -0.04 2.12 2.04 2k9cA12 VAL 162 HG13 -0.08 0.00 -0.21 -0.04 0.97 0.63 2k9cA12 VAL 162 HG23 0.01 0.07 -0.16 -0.04 0.95 0.82 2k9cA12 PHE 163 H 0.24 0.20 0.06 -0.55 8.34 8.29 2k9cA12 PHE 163 HA 0.02 0.11 0.59 -0.75 4.62 4.59 2k9cA12 PHE 163 HB2 0.00 -0.05 -0.03 -0.04 3.15 3.03 2k9cA12 PHE 163 HB3 0.04 0.03 -0.04 -0.04 3.06 3.05 2k9cA12 PHE 163 HD2 0.00 -0.01 -0.09 -0.04 7.28 7.15 2k9cA12 PHE 163 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2k9cA12 PHE 163 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 2k9cA12 ALA 164 H 0.05 0.16 -0.02 -0.55 8.40 8.04 2k9cA12 ALA 164 HA -0.21 0.13 0.63 -0.75 4.34 4.14 2k9cA12 ALA 164 HB3 -0.14 -0.00 -0.13 -0.04 1.41 1.10 2k9cA12 ARG 165 H 0.00 0.28 0.10 -0.55 8.46 8.29 2k9cA12 ARG 165 HA -0.38 0.14 0.70 -0.75 4.34 4.05 2k9cA12 ARG 165 HB2 0.06 0.02 -0.06 -0.04 1.90 1.88 2k9cA12 ARG 165 HB3 -0.06 -0.08 0.12 -0.04 1.80 1.73 2k9cA12 ARG 165 HG2 -0.24 0.11 -0.03 -0.04 1.67 1.47 2k9cA12 ARG 165 HG3 0.01 -0.10 -0.43 -0.04 1.67 1.10 2k9cA12 ARG 165 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.08 2k9cA12 ARG 165 HD3 -0.06 0.01 -0.11 -0.04 3.22 3.03 2k9cA12 GLY 166 H 0.13 0.08 0.10 -0.55 8.43 8.19 2k9cA12 GLY 166 HA2 0.20 0.01 0.36 -0.51 4.01 4.07 2k9cA12 GLY 166 HA3 0.09 0.00 0.39 -0.51 4.01 3.97 2k9cA12 ALA 167 H 0.02 0.09 0.28 -0.55 8.40 8.24 2k9cA12 ALA 167 HA -0.20 0.03 0.54 -0.75 4.34 3.96 2k9cA12 ALA 167 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2k9cA12 HIS 168 H -0.52 0.11 0.10 -0.55 8.41 7.56 2k9cA12 HIS 168 HA 0.01 0.02 0.29 -0.75 4.63 4.19 2k9cA12 HIS 168 HB2 -0.02 0.09 0.07 -0.04 3.26 3.36 2k9cA12 HIS 168 HB3 -0.02 -0.31 -0.46 -0.04 3.20 2.37 2k9cA12 HIS 168 HD2 -0.05 0.03 0.11 -0.04 6.97 7.02 2k9cA12 HIS 168 HE1 -0.53 -0.00 -0.06 -0.04 7.75 7.12 2k9cA12 GLY 169 H 0.03 0.13 0.19 -0.55 8.43 8.23 2k9cA12 GLY 169 HA2 -0.05 0.12 0.44 -0.51 4.01 4.01 2k9cA12 GLY 169 HA3 -0.11 0.02 0.35 -0.51 4.01 3.76 2k9cA12 ASP 170 H 0.02 -0.13 -0.23 -0.55 8.40 7.51 2k9cA12 ASP 170 HA -0.01 0.28 0.88 -0.75 4.63 5.02 2k9cA12 ASP 170 HB2 0.01 -0.17 0.06 -0.04 2.71 2.56 2k9cA12 ASP 170 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 2k9cA12 ASP 171 H 0.02 -0.12 -0.05 -0.55 8.40 7.70 2k9cA12 ASP 171 HA 0.02 0.21 0.51 -0.75 4.63 4.61 2k9cA12 ASP 171 HB2 -0.01 0.18 -0.05 -0.04 2.71 2.79 2k9cA12 ASP 171 HB3 -0.02 -0.12 -0.05 -0.04 2.70 2.47 2k9cA12 HIS 172 H -0.04 0.13 0.01 -0.55 8.41 7.96 2k9cA12 HIS 172 HA -1.17 0.11 0.58 -0.75 4.63 3.40 2k9cA12 HIS 172 HB2 -0.31 0.11 -0.22 -0.04 3.26 2.80 2k9cA12 HIS 172 HB3 -0.20 -0.00 0.14 -0.04 3.20 3.10 2k9cA12 HIS 172 HD2 -0.12 -0.02 -0.03 -0.04 6.97 6.75 2k9cA12 HIS 172 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2k9cA12 ALA 173 H 0.01 0.14 0.13 -0.55 8.40 8.13 2k9cA12 ALA 173 HA 0.07 0.19 0.74 -0.75 4.34 4.58 2k9cA12 ALA 173 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2k9cA12 PHE 174 H 0.13 0.20 0.17 -0.55 8.34 8.30 2k9cA12 PHE 174 HA -0.01 0.20 0.74 -0.75 4.62 4.79 2k9cA12 PHE 174 HB2 0.00 -0.00 -0.18 -0.04 3.15 2.93 2k9cA12 PHE 174 HB3 -0.01 0.04 -0.04 -0.04 3.06 3.02 2k9cA12 PHE 174 HD2 -0.00 0.12 -0.07 -0.04 7.28 7.28 2k9cA12 PHE 174 HE2 -0.03 0.11 -0.03 -0.04 7.38 7.39 2k9cA12 PHE 174 HZ -0.02 -0.06 0.08 -0.04 7.32 7.27 2k9cA12 ASP 175 H -0.48 0.02 0.05 -0.55 8.40 7.44 2k9cA12 ASP 175 HA -0.02 0.29 0.72 -0.75 4.63 4.86 2k9cA12 ASP 175 HB2 -0.24 -0.15 0.15 -0.04 2.71 2.43 2k9cA12 ASP 175 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 2k9cA12 GLY 176 H -0.31 0.11 0.17 -0.55 8.43 7.86 2k9cA12 GLY 176 HA2 -0.10 0.00 0.40 -0.51 4.01 3.80 2k9cA12 GLY 176 HA3 0.02 -0.09 0.41 -0.51 4.01 3.84 2k9cA12 LYS 177 H 0.02 0.04 0.18 -0.55 8.42 8.10 2k9cA12 LYS 177 HA -0.06 0.29 0.79 -0.75 4.32 4.59 2k9cA12 LYS 177 HB2 -0.02 -0.07 -0.10 -0.04 1.87 1.64 2k9cA12 LYS 177 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.88 2k9cA12 LYS 177 HG2 -0.04 0.12 0.13 -0.04 1.46 1.62 2k9cA12 LYS 177 HG3 -0.04 -0.21 0.12 -0.04 1.46 1.28 2k9cA12 LYS 177 HD2 -0.01 -0.10 0.09 -0.04 1.69 1.63 2k9cA12 LYS 177 HD3 -0.01 0.02 0.12 -0.04 1.68 1.77 2k9cA12 LYS 177 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 2k9cA12 LYS 177 HE3 -0.03 -0.01 0.07 -0.04 2.99 2.98 2k9cA12 GLY 178 H 0.01 0.59 -0.01 -0.55 8.43 8.47 2k9cA12 GLY 178 HA2 0.02 0.09 0.26 -0.51 4.01 3.86 2k9cA12 GLY 178 HA3 0.02 -0.05 0.46 -0.51 4.01 3.94 2k9cA12 GLY 179 H 0.03 0.09 0.09 -0.55 8.43 8.09 2k9cA12 GLY 179 HA2 0.03 -0.00 0.37 -0.51 4.01 3.90 2k9cA12 GLY 179 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 2k9cA12 ILE 180 H 0.04 0.20 0.31 -0.55 8.25 8.25 2k9cA12 ILE 180 HA 0.01 0.12 0.98 -0.75 4.18 4.54 2k9cA12 ILE 180 HB -0.02 0.05 0.09 -0.04 1.89 1.98 2k9cA12 ILE 180 HG12 0.00 -0.11 0.11 -0.04 1.49 1.46 2k9cA12 ILE 180 HG13 0.01 0.11 0.35 -0.04 1.21 1.64 2k9cA12 ILE 180 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2k9cA12 ILE 180 HD13 -0.06 0.04 0.10 -0.04 0.88 0.92 2k9cA12 LEU 181 H 0.03 0.15 0.07 -0.55 8.37 8.07 2k9cA12 LEU 181 HA 0.24 0.23 0.95 -0.75 4.35 5.02 2k9cA12 LEU 181 HB2 0.12 0.02 0.15 -0.04 1.64 1.90 2k9cA12 LEU 181 HB3 0.13 0.02 0.18 -0.04 1.64 1.93 2k9cA12 LEU 181 HG 0.07 0.15 -0.42 -0.04 1.64 1.39 2k9cA12 LEU 181 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.77 2k9cA12 LEU 181 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 2k9cA12 ALA 182 H 0.05 0.19 -0.10 -0.55 8.40 8.00 2k9cA12 ALA 182 HA -0.09 0.15 0.57 -0.75 4.34 4.22 2k9cA12 ALA 182 HB3 -0.86 0.05 0.04 -0.04 1.41 0.60 2k9cA12 HIS 183 H 0.05 0.21 0.13 -0.55 8.41 8.26 2k9cA12 HIS 183 HA 0.02 0.14 0.90 -0.75 4.63 4.93 2k9cA12 HIS 183 HB2 0.07 -0.00 -0.06 -0.04 3.26 3.23 2k9cA12 HIS 183 HB3 0.07 0.19 -0.05 -0.04 3.20 3.37 2k9cA12 HIS 183 HD2 0.05 -0.07 0.00 -0.04 6.97 6.92 2k9cA12 HIS 183 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.56 2k9cA12 ALA 184 H 0.12 -0.02 0.12 -0.55 8.40 8.08 2k9cA12 ALA 184 HA 0.13 0.22 0.93 -0.75 4.34 4.86 2k9cA12 ALA 184 HB3 0.08 -0.02 0.11 -0.04 1.41 1.54 2k9cA12 PHE 185 H 0.31 -0.08 0.14 -0.55 8.34 8.16 2k9cA12 PHE 185 HA 0.03 0.13 0.45 -0.75 4.62 4.48 2k9cA12 PHE 185 HB2 0.05 -0.08 0.14 -0.04 3.15 3.22 2k9cA12 PHE 185 HB3 0.04 0.12 0.08 -0.04 3.06 3.26 2k9cA12 PHE 185 HD2 0.02 0.02 0.05 -0.04 7.28 7.32 2k9cA12 PHE 185 HE2 0.01 -0.00 0.03 -0.04 7.38 7.37 2k9cA12 PHE 185 HZ 0.01 0.04 0.02 -0.04 7.32 7.34 2k9cA12 GLY 186 H -0.15 0.01 0.17 -0.55 8.43 7.91 2k9cA12 GLY 186 HA2 -0.01 0.15 0.86 -0.51 4.01 4.50 2k9cA12 GLY 186 HA3 -0.10 0.26 0.37 -0.51 4.01 4.02 2k9cA12 PRO 187 HA -0.01 -0.12 0.15 -0.51 4.44 3.96 2k9cA12 PRO 187 HB2 -0.02 0.07 -0.07 -0.04 2.28 2.22 2k9cA12 PRO 187 HB3 -0.04 0.15 -0.29 -0.04 2.02 1.81 2k9cA12 PRO 187 HG2 -0.05 0.10 -0.07 -0.04 2.03 1.97 2k9cA12 PRO 187 HG3 -0.08 -0.01 -0.05 -0.04 2.03 1.86 2k9cA12 PRO 187 HD2 -0.08 0.30 0.09 -0.04 3.68 3.94 2k9cA12 PRO 187 HD3 -0.09 -0.05 -0.41 -0.04 3.65 3.06 2k9cA12 GLY 188 H -0.06 -0.03 -0.68 -0.55 8.43 7.11 2k9cA12 GLY 188 HA2 -0.04 0.12 0.28 -0.51 4.01 3.86 2k9cA12 GLY 188 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.66 2k9cA12 SER 189 H 0.16 0.02 -0.14 -0.55 8.46 7.96 2k9cA12 SER 189 HA 0.05 0.26 0.84 -0.75 4.49 4.88 2k9cA12 SER 189 HB2 0.26 -0.10 0.10 -0.04 3.95 4.16 2k9cA12 SER 189 HB3 0.09 -0.02 0.02 -0.04 3.93 3.97 2k9cA12 GLY 190 H 0.24 0.02 0.13 -0.55 8.43 8.27 2k9cA12 GLY 190 HA2 0.03 0.12 0.43 -0.51 4.01 4.08 2k9cA12 GLY 190 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 2k9cA12 ILE 191 H 0.03 0.12 0.08 -0.55 8.25 7.93 2k9cA12 ILE 191 HA 0.01 0.02 0.34 -0.75 4.18 3.80 2k9cA12 ILE 191 HB 0.08 0.23 0.08 -0.04 1.89 2.24 2k9cA12 ILE 191 HG12 0.27 -0.01 -0.10 -0.04 1.49 1.61 2k9cA12 ILE 191 HG13 0.11 0.01 -0.04 -0.04 1.21 1.25 2k9cA12 ILE 191 HG23 -0.16 -0.05 -0.16 -0.04 0.93 0.51 2k9cA12 ILE 191 HD13 0.18 0.04 -0.26 -0.04 0.88 0.79 2k9cA12 GLY 192 H 0.04 0.59 0.17 -0.55 8.43 8.68 2k9cA12 GLY 192 HA2 0.00 0.15 0.17 -0.51 4.01 3.83 2k9cA12 GLY 192 HA3 -0.00 0.17 0.77 -0.51 4.01 4.44 2k9cA12 GLY 193 H -0.02 0.03 -0.30 -0.55 8.43 7.59 2k9cA12 GLY 193 HA2 -0.08 -0.03 0.23 -0.51 4.01 3.62 2k9cA12 GLY 193 HA3 -0.08 0.06 0.26 -0.51 4.01 3.74 2k9cA12 ASP 194 H -0.12 0.13 -0.02 -0.55 8.40 7.84 2k9cA12 ASP 194 HA -0.02 0.31 0.86 -0.75 4.63 5.02 2k9cA12 ASP 194 HB2 -0.06 -0.05 -0.06 -0.04 2.71 2.50 2k9cA12 ASP 194 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 2k9cA12 ALA 195 H 0.01 0.32 0.01 -0.55 8.40 8.19 2k9cA12 ALA 195 HA -0.09 0.19 0.70 -0.75 4.34 4.39 2k9cA12 ALA 195 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2k9cA12 HIS 196 H -0.11 0.28 -0.02 -0.55 8.41 8.01 2k9cA12 HIS 196 HA 0.05 0.03 0.54 -0.75 4.63 4.51 2k9cA12 HIS 196 HB2 -0.01 -0.08 -0.01 -0.04 3.26 3.14 2k9cA12 HIS 196 HB3 0.00 0.17 0.03 -0.04 3.20 3.36 2k9cA12 HIS 196 HD2 -0.01 0.07 -0.02 -0.04 6.97 6.97 2k9cA12 HIS 196 HE1 0.02 0.08 0.10 -0.04 7.75 7.89 2k9cA12 PHE 197 H 0.10 0.17 0.03 -0.55 8.34 8.09 2k9cA12 PHE 197 HA -0.26 0.20 0.75 -0.75 4.62 4.55 2k9cA12 PHE 197 HB2 -0.26 -0.01 -0.34 -0.04 3.15 2.49 2k9cA12 PHE 197 HB3 -0.39 -0.06 0.10 -0.04 3.06 2.67 2k9cA12 PHE 197 HD2 -0.65 0.04 -0.05 -0.04 7.28 6.59 2k9cA12 PHE 197 HE2 -0.39 -0.00 -0.03 -0.04 7.38 6.91 2k9cA12 PHE 197 HZ -0.18 -0.05 0.00 -0.04 7.32 7.05 2k9cA12 ASP 198 H -0.40 0.37 0.10 -0.55 8.40 7.92 2k9cA12 ASP 198 HA -0.73 0.13 0.42 -0.75 4.63 3.69 2k9cA12 ASP 198 HB2 -0.02 0.00 -0.41 -0.04 2.71 2.24 2k9cA12 ASP 198 HB3 -0.05 -0.04 -0.09 -0.04 2.70 2.48 2k9cA12 GLU 199 H -0.09 0.05 0.09 -0.55 8.60 8.10 2k9cA12 GLU 199 HA -0.05 -0.11 0.43 -0.75 4.29 3.80 2k9cA12 GLU 199 HB2 -0.10 -0.09 -0.16 -0.04 2.09 1.70 2k9cA12 GLU 199 HB3 -0.14 0.27 0.35 -0.04 1.99 2.43 2k9cA12 GLU 199 HG2 -0.04 0.01 -0.06 -0.04 2.34 2.20 2k9cA12 GLU 199 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 2k9cA12 ASP 200 H -0.03 -0.02 0.10 -0.55 8.40 7.90 2k9cA12 ASP 200 HA 0.03 -0.06 0.34 -0.75 4.63 4.18 2k9cA12 ASP 200 HB2 -0.02 -0.09 -0.40 -0.04 2.71 2.16 2k9cA12 ASP 200 HB3 -0.06 0.27 0.07 -0.04 2.70 2.94 2k9cA12 GLU 201 H 0.00 0.09 0.16 -0.55 8.60 8.31 2k9cA12 GLU 201 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 2k9cA12 GLU 201 HB2 -0.41 0.29 0.08 -0.04 2.09 2.01 2k9cA12 GLU 201 HB3 -0.11 -0.08 0.16 -0.04 1.99 1.92 2k9cA12 GLU 201 HG2 -0.09 -0.07 0.02 -0.04 2.34 2.16 2k9cA12 GLU 201 HG3 -0.16 0.03 -0.35 -0.04 2.34 1.82 2k9cA12 PHE 202 H 0.20 -0.13 -0.57 -0.55 8.34 7.28 2k9cA12 PHE 202 HA 0.07 -0.00 0.21 -0.75 4.62 4.15 2k9cA12 PHE 202 HB2 0.04 -0.02 -0.37 -0.04 3.15 2.77 2k9cA12 PHE 202 HB3 0.11 -0.03 0.18 -0.04 3.06 3.28 2k9cA12 PHE 202 HD2 0.06 0.04 -0.08 -0.04 7.28 7.26 2k9cA12 PHE 202 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 2k9cA12 PHE 202 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 2k9cA12 TRP 203 H 0.14 0.02 0.14 -0.55 7.97 7.72 2k9cA12 TRP 203 HA 0.15 0.12 0.40 -0.75 4.62 4.54 2k9cA12 TRP 203 HB2 -0.02 0.00 -0.46 -0.04 3.23 2.71 2k9cA12 TRP 203 HB3 -0.01 -0.00 0.08 -0.04 3.23 3.26 2k9cA12 TRP 203 HD1 0.14 -0.09 -0.07 -0.04 7.22 7.15 2k9cA12 TRP 203 HE1 -0.06 -0.10 -0.18 -0.04 10.20 9.82 2k9cA12 TRP 203 HE3 -0.03 -0.08 -0.03 -0.04 7.59 7.41 2k9cA12 TRP 203 HZ2 -0.19 -0.08 0.04 -0.04 7.44 7.17 2k9cA12 TRP 203 HZ3 -0.03 -0.11 0.08 -0.04 7.13 7.03 2k9cA12 TRP 203 HH2 -0.01 -0.05 0.10 -0.04 7.19 7.19 2k9cA12 THR 204 H 0.36 0.08 0.18 -0.55 8.28 8.35 2k9cA12 THR 204 HA 0.15 0.18 0.86 -0.75 4.39 4.82 2k9cA12 THR 204 HB 0.24 0.19 0.15 -0.04 4.32 4.86 2k9cA12 THR 204 HG23 0.08 -0.01 0.11 -0.04 1.22 1.37 2k9cA12 THR 205 H 0.12 0.05 0.16 -0.55 8.28 8.07 2k9cA12 THR 205 HA 0.16 0.02 0.34 -0.75 4.39 4.16 2k9cA12 THR 205 HB -0.06 -0.09 0.03 -0.04 4.32 4.16 2k9cA12 THR 205 HG23 0.02 0.01 0.10 -0.04 1.22 1.30 2k9cA12 HIS 206 H 0.26 0.06 0.13 -0.55 8.41 8.32 2k9cA12 HIS 206 HA 0.21 0.36 0.38 -0.75 4.63 4.83 2k9cA12 HIS 206 HB2 0.28 0.04 0.03 -0.04 3.26 3.57 2k9cA12 HIS 206 HB3 0.18 -0.04 0.12 -0.04 3.20 3.42 2k9cA12 HIS 206 HD2 0.10 -0.02 0.07 -0.04 6.97 7.08 2k9cA12 HIS 206 HE1 0.00 0.03 -0.04 -0.04 7.75 7.69 2k9cA12 SER 207 H -0.51 -0.11 -0.48 -0.55 8.46 6.82 2k9cA12 SER 207 HA -0.03 0.07 0.33 -0.75 4.49 4.11 2k9cA12 SER 207 HB2 -0.25 -0.11 0.03 -0.04 3.95 3.58 2k9cA12 SER 207 HB3 -0.05 0.03 -0.11 -0.04 3.93 3.75 2k9cA12 GLY 208 H 0.06 0.27 -0.37 -0.55 8.43 7.85 2k9cA12 GLY 208 HA2 0.04 0.14 0.93 -0.51 4.01 4.61 2k9cA12 GLY 208 HA3 0.11 -0.13 0.23 -0.51 4.01 3.71 2k9cA12 GLY 209 H -0.02 0.11 0.07 -0.55 8.43 8.05 2k9cA12 GLY 209 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 2k9cA12 GLY 209 HA3 0.30 -0.12 0.51 -0.51 4.01 4.18 2k9cA12 THR 210 H 0.26 0.16 0.08 -0.55 8.28 8.23 2k9cA12 THR 210 HA 0.25 0.08 0.34 -0.75 4.39 4.30 2k9cA12 THR 210 HB 0.31 0.28 0.13 -0.04 4.32 4.99 2k9cA12 THR 210 HG23 0.31 0.03 -0.18 -0.04 1.22 1.33 2k9cA12 ASN 211 H 0.22 0.15 0.02 -0.55 8.53 8.38 2k9cA12 ASN 211 HA 0.28 0.19 0.74 -0.75 4.76 5.22 2k9cA12 ASN 211 HB2 0.13 -0.03 0.08 -0.04 2.88 3.01 2k9cA12 ASN 211 HB3 0.20 -0.05 0.11 -0.04 2.79 3.01 2k9cA12 ASN 211 HD21 0.24 0.19 -0.23 -0.04 7.03 7.18 2k9cA12 ASN 211 HD22 -0.20 0.01 -0.05 -0.04 7.74 7.45 2k9cA12 LEU 212 H 0.30 0.45 -0.61 -0.55 8.37 7.97 2k9cA12 LEU 212 HA 0.41 0.20 0.09 -0.75 4.35 4.30 2k9cA12 LEU 212 HB2 0.25 -0.03 -0.35 -0.04 1.64 1.47 2k9cA12 LEU 212 HB3 0.26 -0.11 0.08 -0.04 1.64 1.82 2k9cA12 LEU 212 HG 0.23 -0.08 0.05 -0.04 1.64 1.80 2k9cA12 LEU 212 HD13 0.19 0.06 -0.28 -0.04 0.93 0.86 2k9cA12 LEU 212 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.97 2k9cA12 PHE 213 H 0.38 0.15 0.10 -0.55 8.34 8.42 2k9cA12 PHE 213 HA 0.28 0.13 0.34 -0.75 4.62 4.62 2k9cA12 PHE 213 HB2 0.12 -0.01 0.11 -0.04 3.15 3.33 2k9cA12 PHE 213 HB3 0.10 0.03 -0.07 -0.04 3.06 3.08 2k9cA12 PHE 213 HD2 0.08 -0.01 0.03 -0.04 7.28 7.34 2k9cA12 PHE 213 HE2 0.12 -0.09 0.07 -0.04 7.38 7.44 2k9cA12 PHE 213 HZ 0.16 0.02 0.05 -0.04 7.32 7.51 2k9cA12 LEU 214 H 0.25 0.09 -0.49 -0.55 8.37 7.67 2k9cA12 LEU 214 HA 0.19 0.01 0.30 -0.75 4.35 4.09 2k9cA12 LEU 214 HB2 0.19 0.08 0.08 -0.04 1.64 1.96 2k9cA12 LEU 214 HB3 0.13 0.01 -0.10 -0.04 1.64 1.63 2k9cA12 LEU 214 HG 0.17 0.05 -0.09 -0.04 1.64 1.73 2k9cA12 LEU 214 HD13 0.16 0.00 -0.03 -0.04 0.93 1.02 2k9cA12 LEU 214 HD23 0.34 -0.03 -0.04 -0.04 0.89 1.12 2k9cA12 THR 215 H -0.03 0.58 -0.55 -0.55 8.28 7.73 2k9cA12 THR 215 HA -0.21 0.01 0.28 -0.75 4.39 3.72 2k9cA12 THR 215 HB -1.01 0.07 -0.06 -0.04 4.32 3.27 2k9cA12 THR 215 HG23 -1.37 -0.01 -0.01 -0.04 1.22 -0.21 2k9cA12 ALA 216 H -0.03 0.67 -0.49 -0.55 8.40 8.00 2k9cA12 ALA 216 HA -0.08 -0.01 0.31 -0.75 4.34 3.80 2k9cA12 ALA 216 HB3 0.34 0.00 0.06 -0.04 1.41 1.77 2k9cA12 VAL 217 H 0.17 0.52 -0.28 -0.55 8.24 8.10 2k9cA12 VAL 217 HA 0.61 0.05 0.30 -0.75 4.13 4.33 2k9cA12 VAL 217 HB 0.15 -0.01 0.09 -0.04 2.12 2.30 2k9cA12 VAL 217 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.96 2k9cA12 VAL 217 HG23 0.11 0.02 0.06 -0.04 0.95 1.10 2k9cA12 HIS 218 H 0.15 0.16 -0.12 -0.55 8.41 8.06 2k9cA12 HIS 218 HA 0.07 0.07 0.44 -0.75 4.63 4.46 2k9cA12 HIS 218 HB2 0.09 0.06 0.08 -0.04 3.26 3.45 2k9cA12 HIS 218 HB3 -0.03 -0.04 0.13 -0.04 3.20 3.22 2k9cA12 HIS 218 HD2 0.14 0.21 -0.03 -0.04 6.97 7.24 2k9cA12 HIS 218 HE1 0.17 0.06 0.08 -0.04 7.75 8.02 2k9cA12 GLU 219 H -0.02 0.62 -0.04 -0.55 8.60 8.62 2k9cA12 GLU 219 HA -0.10 0.12 0.39 -0.75 4.29 3.95 2k9cA12 GLU 219 HB2 -0.20 0.00 0.03 -0.04 2.09 1.88 2k9cA12 GLU 219 HB3 -0.17 -0.07 -0.10 -0.04 1.99 1.61 2k9cA12 GLU 219 HG2 -0.25 0.01 0.01 -0.04 2.34 2.07 2k9cA12 GLU 219 HG3 -0.60 -0.09 -0.18 -0.04 2.34 1.43 2k9cA12 ILE 220 H -0.07 0.69 -0.03 -0.55 8.25 8.29 2k9cA12 ILE 220 HA -0.18 -0.01 0.30 -0.75 4.18 3.53 2k9cA12 ILE 220 HB -0.22 -0.04 0.05 -0.04 1.89 1.65 2k9cA12 ILE 220 HG12 -0.95 0.02 -0.09 -0.04 1.49 0.42 2k9cA12 ILE 220 HG13 -0.57 -0.21 0.05 -0.04 1.21 0.44 2k9cA12 ILE 220 HG23 -0.55 0.03 -0.16 -0.04 0.93 0.20 2k9cA12 ILE 220 HD13 -0.22 -0.00 -0.24 -0.04 0.88 0.37 2k9cA12 GLY 221 H -0.12 0.24 -1.04 -0.55 8.43 6.96 2k9cA12 GLY 221 HA2 -0.13 -0.08 0.24 -0.51 4.01 3.53 2k9cA12 GLY 221 HA3 -0.12 0.13 0.24 -0.51 4.01 3.74 2k9cA12 HIS 222 H -0.06 0.46 -0.28 -0.55 8.41 7.98 2k9cA12 HIS 222 HA -0.10 0.10 0.52 -0.75 4.63 4.39 2k9cA12 HIS 222 HB2 -0.12 0.18 0.23 -0.04 3.26 3.51 2k9cA12 HIS 222 HB3 -0.01 -0.20 0.08 -0.04 3.20 3.02 2k9cA12 HIS 222 HD2 -0.25 0.10 0.01 -0.04 6.97 6.79 2k9cA12 HIS 222 HE1 -0.11 -0.05 0.03 -0.04 7.75 7.58 2k9cA12 SER 223 H -0.08 0.14 -0.35 -0.55 8.46 7.63 2k9cA12 SER 223 HA -0.01 0.30 0.77 -0.75 4.49 4.79 2k9cA12 SER 223 HB2 -0.13 0.04 0.10 -0.04 3.95 3.92 2k9cA12 SER 223 HB3 -0.12 -0.08 0.02 -0.04 3.93 3.70 2k9cA12 LEU 224 H -0.24 0.40 0.16 -0.55 8.37 8.14 2k9cA12 LEU 224 HA -0.14 -0.03 0.36 -0.75 4.35 3.78 2k9cA12 LEU 224 HB2 -0.53 -0.04 0.06 -0.04 1.64 1.09 2k9cA12 LEU 224 HB3 -0.36 0.04 -0.10 -0.04 1.64 1.17 2k9cA12 LEU 224 HG -0.10 -0.00 0.04 -0.04 1.64 1.54 2k9cA12 LEU 224 HD13 -0.43 -0.01 -0.06 -0.04 0.93 0.39 2k9cA12 LEU 224 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2k9cA12 GLY 225 H -0.14 0.27 -0.70 -0.55 8.43 7.31 2k9cA12 GLY 225 HA2 -0.07 -0.13 0.68 -0.51 4.01 3.98 2k9cA12 GLY 225 HA3 -0.07 -0.05 0.22 -0.51 4.01 3.60 2k9cA12 LEU 226 H -0.07 0.30 0.37 -0.55 8.37 8.43 2k9cA12 LEU 226 HA -0.25 0.18 0.45 -0.75 4.35 3.98 2k9cA12 LEU 226 HB2 -0.09 0.12 -0.35 -0.04 1.64 1.28 2k9cA12 LEU 226 HB3 -0.06 -0.12 0.10 -0.04 1.64 1.52 2k9cA12 LEU 226 HG -0.21 -0.11 0.18 -0.04 1.64 1.45 2k9cA12 LEU 226 HD13 -0.03 0.08 0.23 -0.04 0.93 1.17 2k9cA12 LEU 226 HD23 -0.01 -0.05 0.08 -0.04 0.89 0.87 2k9cA12 GLY 227 H -0.05 0.19 0.23 -0.55 8.43 8.25 2k9cA12 GLY 227 HA2 0.02 0.04 0.45 -0.51 4.01 4.01 2k9cA12 GLY 227 HA3 0.02 0.04 0.45 -0.51 4.01 4.01 2k9cA12 HIS 228 H 0.10 0.31 0.29 -0.55 8.41 8.56 2k9cA12 HIS 228 HA 0.00 0.07 0.64 -0.75 4.63 4.59 2k9cA12 HIS 228 HB2 -0.04 0.18 0.16 -0.04 3.26 3.52 2k9cA12 HIS 228 HB3 -0.00 0.00 0.25 -0.04 3.20 3.41 2k9cA12 HIS 228 HD2 0.04 -0.22 0.01 -0.04 6.97 6.76 2k9cA12 HIS 228 HE1 -0.09 0.00 0.02 -0.04 7.75 7.64 2k9cA12 SER 229 H 0.14 0.47 -0.29 -0.55 8.46 8.22 2k9cA12 SER 229 HA 0.07 0.10 0.30 -0.75 4.49 4.20 2k9cA12 SER 229 HB2 0.06 0.02 0.00 -0.04 3.95 4.00 2k9cA12 SER 229 HB3 0.10 0.02 0.03 -0.04 3.93 4.04 2k9cA12 SER 230 H 0.31 -0.05 -0.52 -0.55 8.46 7.66 2k9cA12 SER 230 HA 0.64 -0.07 0.27 -0.75 4.49 4.59 2k9cA12 SER 230 HB2 0.05 0.19 -0.38 -0.04 3.95 3.77 2k9cA12 SER 230 HB3 0.19 -0.03 0.22 -0.04 3.93 4.27 2k9cA12 ASP 231 H 0.37 0.01 -0.11 -0.55 8.40 8.12 2k9cA12 ASP 231 HA -0.12 0.25 0.74 -0.75 4.63 4.75 2k9cA12 ASP 231 HB2 0.07 -0.04 -0.24 -0.04 2.71 2.46 2k9cA12 ASP 231 HB3 0.02 -0.09 0.05 -0.04 2.70 2.63 2k9cA12 PRO 232 HA -0.42 0.23 0.34 -0.51 4.44 4.08 2k9cA12 PRO 232 HB2 -0.30 0.06 0.02 -0.04 2.28 2.01 2k9cA12 PRO 232 HB3 -1.08 0.01 0.07 -0.04 2.02 0.98 2k9cA12 PRO 232 HG2 -0.30 0.04 -0.03 -0.04 2.03 1.70 2k9cA12 PRO 232 HG3 -0.51 0.05 0.00 -0.04 2.03 1.53 2k9cA12 PRO 232 HD2 -0.33 0.16 0.09 -0.04 3.68 3.56 2k9cA12 PRO 232 HD3 -1.14 0.10 -0.15 -0.04 3.65 2.42 2k9cA12 LYS 233 H -0.16 0.01 -0.59 -0.55 8.42 7.12 2k9cA12 LYS 233 HA -0.05 0.20 0.67 -0.75 4.32 4.39 2k9cA12 LYS 233 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 2k9cA12 LYS 233 HB3 -0.04 0.01 0.15 -0.04 1.79 1.87 2k9cA12 LYS 233 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 2k9cA12 LYS 233 HG3 -0.10 -0.02 -0.17 -0.04 1.46 1.13 2k9cA12 LYS 233 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 2k9cA12 LYS 233 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.58 2k9cA12 LYS 233 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.88 2k9cA12 LYS 233 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 2k9cA12 ALA 234 H -0.03 0.37 -0.57 -0.55 8.40 7.62 2k9cA12 ALA 234 HA 0.02 0.12 0.45 -0.75 4.34 4.17 2k9cA12 ALA 234 HB3 0.02 -0.05 -0.04 -0.04 1.41 1.30 2k9cA12 VAL 235 H 0.06 0.04 0.17 -0.55 8.24 7.96 2k9cA12 VAL 235 HA 0.10 0.13 0.43 -0.75 4.13 4.03 2k9cA12 VAL 235 HB 0.14 0.01 0.08 -0.04 2.12 2.31 2k9cA12 VAL 235 HG13 0.07 0.02 0.11 -0.04 0.97 1.13 2k9cA12 VAL 235 HG23 0.10 -0.04 -0.05 -0.04 0.95 0.92 2k9cA12 MET 236 H 0.10 -0.17 -0.52 -0.55 8.47 7.33 2k9cA12 MET 236 HA 0.21 0.07 0.30 -0.75 4.52 4.33 2k9cA12 MET 236 HB2 0.10 0.04 0.07 -0.04 2.15 2.32 2k9cA12 MET 236 HB3 0.24 -0.35 0.07 -0.04 2.03 1.94 2k9cA12 MET 236 HG2 0.11 0.02 0.02 -0.04 2.63 2.74 2k9cA12 MET 236 HG3 0.12 -0.00 -0.07 -0.04 2.56 2.57 2k9cA12 MET 236 HE3 0.09 0.04 0.03 -0.04 2.10 2.22 2k9cA12 PHE 237 H 0.39 -0.11 0.06 -0.55 8.34 8.13 2k9cA12 PHE 237 HA 0.19 -0.04 0.32 -0.75 4.62 4.34 2k9cA12 PHE 237 HB2 0.09 0.18 -0.73 -0.04 3.15 2.65 2k9cA12 PHE 237 HB3 0.09 -0.04 -0.00 -0.04 3.06 3.07 2k9cA12 PHE 237 HD2 0.11 -0.13 -0.01 -0.04 7.28 7.21 2k9cA12 PHE 237 HE2 0.05 0.01 -0.03 -0.04 7.38 7.36 2k9cA12 PHE 237 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 2k9cA12 PRO 238 HA 0.45 0.14 0.37 -0.51 4.44 4.89 2k9cA12 PRO 238 HB2 0.09 0.03 -0.04 -0.04 2.28 2.31 2k9cA12 PRO 238 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 2k9cA12 PRO 238 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2k9cA12 PRO 238 HG3 -0.11 0.04 0.06 -0.04 2.03 1.98 2k9cA12 PRO 238 HD2 -0.45 0.08 0.19 -0.04 3.68 3.47 2k9cA12 PRO 238 HD3 -0.25 0.10 0.15 -0.04 3.65 3.60 2k9cA12 THR 239 H 0.19 0.04 -0.21 -0.55 8.28 7.75 2k9cA12 THR 239 HA -0.03 0.08 0.63 -0.75 4.39 4.32 2k9cA12 THR 239 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 2k9cA12 THR 239 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 2k9cA12 TYR 240 H -0.13 0.20 0.13 -0.55 8.29 7.93 2k9cA12 TYR 240 HA -0.25 0.23 0.46 -0.75 4.56 4.25 2k9cA12 TYR 240 HB2 -0.23 -0.08 -0.01 -0.04 3.06 2.70 2k9cA12 TYR 240 HB3 -1.01 0.10 0.07 -0.04 2.98 2.10 2k9cA12 TYR 240 HD2 -0.13 0.05 -0.00 -0.04 7.15 7.03 2k9cA12 TYR 240 HE2 0.09 -0.05 0.04 -0.04 6.85 6.90 2k9cA12 LYS 241 H -0.02 0.32 0.08 -0.55 8.42 8.25 2k9cA12 LYS 241 HA -0.39 0.09 0.86 -0.75 4.32 4.12 2k9cA12 LYS 241 HB2 -0.05 0.15 0.01 -0.04 1.87 1.94 2k9cA12 LYS 241 HB3 0.06 -0.04 0.13 -0.04 1.79 1.90 2k9cA12 LYS 241 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2k9cA12 LYS 241 HG3 -0.21 -0.05 -0.01 -0.04 1.46 1.14 2k9cA12 LYS 241 HD2 -0.19 -0.09 -0.08 -0.04 1.69 1.29 2k9cA12 LYS 241 HD3 -0.38 0.21 0.01 -0.04 1.68 1.47 2k9cA12 LYS 241 HE2 -0.22 -0.10 -0.36 -0.04 2.99 2.27 2k9cA12 LYS 241 HE3 -0.16 0.08 -0.95 -0.04 2.99 1.92 2k9cA12 TYR 242 H -0.24 0.11 -0.09 -0.55 8.29 7.53 2k9cA12 TYR 242 HA 0.10 -0.03 0.31 -0.75 4.56 4.18 2k9cA12 TYR 242 HB2 0.02 0.21 0.02 -0.04 3.06 3.27 2k9cA12 TYR 242 HB3 0.02 -0.08 0.03 -0.04 2.98 2.91 2k9cA12 TYR 242 HD2 0.07 0.05 -0.18 -0.04 7.15 7.06 2k9cA12 TYR 242 HE2 0.05 0.13 -0.05 -0.04 6.85 6.93 2k9cA12 VAL 243 H 0.13 0.19 0.12 -0.55 8.24 8.13 2k9cA12 VAL 243 HA 0.06 0.15 0.62 -0.75 4.13 4.20 2k9cA12 VAL 243 HB 0.05 -0.00 0.00 -0.04 2.12 2.13 2k9cA12 VAL 243 HG13 0.10 0.03 -0.23 -0.04 0.97 0.82 2k9cA12 VAL 243 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.79 2k9cA12 ASP 244 H -0.03 0.16 0.11 -0.55 8.40 8.09 2k9cA12 ASP 244 HA -0.16 0.02 0.43 -0.75 4.63 4.17 2k9cA12 ASP 244 HB2 -0.11 0.03 0.17 -0.04 2.71 2.76 2k9cA12 ASP 244 HB3 -0.19 -0.20 0.11 -0.04 2.70 2.38 2k9cA12 ILE 245 H -0.32 0.12 0.24 -0.55 8.25 7.75 2k9cA12 ILE 245 HA -1.24 0.23 0.81 -0.75 4.18 3.23 2k9cA12 ILE 245 HB -0.06 -0.01 0.18 -0.04 1.89 1.96 2k9cA12 ILE 245 HG12 -0.39 0.02 0.03 -0.04 1.49 1.11 2k9cA12 ILE 245 HG13 -0.26 -0.05 -0.06 -0.04 1.21 0.80 2k9cA12 ILE 245 HG23 -0.08 0.06 -0.17 -0.04 0.93 0.70 2k9cA12 ILE 245 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 2k9cA12 ASN 246 H -0.47 -0.11 0.08 -0.55 8.53 7.48 2k9cA12 ASN 246 HA -0.11 0.27 0.89 -0.75 4.76 5.05 2k9cA12 ASN 246 HB2 -0.15 -0.09 0.12 -0.04 2.88 2.71 2k9cA12 ASN 246 HB3 -0.10 0.06 0.00 -0.04 2.79 2.71 2k9cA12 ASN 246 HD21 -0.08 -0.04 -0.00 -0.04 7.03 6.87 2k9cA12 ASN 246 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.69 2k9cA12 THR 247 H -0.24 -0.16 0.10 -0.55 8.28 7.43 2k9cA12 THR 247 HA 0.12 0.29 0.86 -0.75 4.39 4.91 2k9cA12 THR 247 HB -0.00 0.03 -0.05 -0.04 4.32 4.25 2k9cA12 THR 247 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.04 2k9cA12 PHE 248 H -0.35 -0.28 -0.08 -0.55 8.34 7.07 2k9cA12 PHE 248 HA -0.03 0.03 0.24 -0.75 4.62 4.10 2k9cA12 PHE 248 HB2 -0.06 0.24 0.09 -0.04 3.15 3.38 2k9cA12 PHE 248 HB3 -0.07 0.02 0.02 -0.04 3.06 2.98 2k9cA12 PHE 248 HD2 -0.02 0.06 -0.44 -0.04 7.28 6.83 2k9cA12 PHE 248 HE2 0.01 0.04 -0.15 -0.04 7.38 7.24 2k9cA12 PHE 248 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 2k9cA12 ARG 249 H -0.01 0.05 -0.02 -0.55 8.46 7.93 2k9cA12 ARG 249 HA -0.01 0.16 0.62 -0.75 4.34 4.36 2k9cA12 ARG 249 HB2 -0.01 0.11 -0.03 -0.04 1.90 1.93 2k9cA12 ARG 249 HB3 0.01 0.15 -0.29 -0.04 1.80 1.62 2k9cA12 ARG 249 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.43 2k9cA12 ARG 249 HG3 -0.02 -0.18 0.03 -0.04 1.67 1.46 2k9cA12 ARG 249 HD2 -0.01 0.02 -0.20 -0.04 3.22 2.99 2k9cA12 ARG 249 HD3 -0.01 0.09 -0.11 -0.04 3.22 3.15 2k9cA12 LEU 250 H -0.02 0.20 0.06 -0.55 8.37 8.07 2k9cA12 LEU 250 HA 0.02 -0.04 0.41 -0.75 4.35 3.98 2k9cA12 LEU 250 HB2 -0.00 0.07 0.09 -0.04 1.64 1.75 2k9cA12 LEU 250 HB3 0.01 0.06 -0.08 -0.04 1.64 1.60 2k9cA12 LEU 250 HG 0.04 -0.12 0.00 -0.04 1.64 1.53 2k9cA12 LEU 250 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2k9cA12 LEU 250 HD23 0.06 0.06 -0.38 -0.04 0.89 0.59 2k9cA12 SER 251 H 0.02 0.03 0.19 -0.55 8.46 8.16 2k9cA12 SER 251 HA 0.00 0.18 0.65 -0.75 4.49 4.57 2k9cA12 SER 251 HB2 0.02 -0.06 0.19 -0.04 3.95 4.06 2k9cA12 SER 251 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 2k9cA12 ALA 252 H 0.01 0.10 0.15 -0.55 8.40 8.11 2k9cA12 ALA 252 HA 0.01 0.11 0.31 -0.75 4.34 4.01 2k9cA12 ALA 252 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2k9cA12 ASP 253 H 0.01 0.17 0.10 -0.55 8.40 8.14 2k9cA12 ASP 253 HA 0.02 0.06 0.42 -0.75 4.63 4.38 2k9cA12 ASP 253 HB2 0.02 -0.06 -0.27 -0.04 2.71 2.37 2k9cA12 ASP 253 HB3 0.03 0.05 0.33 -0.04 2.70 3.08 2k9cA12 ASP 254 H 0.03 0.61 0.17 -0.55 8.40 8.67 2k9cA12 ASP 254 HA 0.04 0.28 0.56 -0.75 4.63 4.76 2k9cA12 ASP 254 HB2 0.05 -0.02 0.15 -0.04 2.71 2.86 2k9cA12 ASP 254 HB3 0.05 -0.01 -0.05 -0.04 2.70 2.65 2k9cA12 ILE 255 H 0.02 0.62 -0.17 -0.55 8.25 8.17 2k9cA12 ILE 255 HA 0.02 0.04 0.20 -0.75 4.18 3.68 2k9cA12 ILE 255 HB 0.01 0.02 -0.41 -0.04 1.89 1.46 2k9cA12 ILE 255 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.24 2k9cA12 ILE 255 HG13 -0.01 0.13 0.01 -0.04 1.21 1.30 2k9cA12 ILE 255 HG23 0.01 -0.12 -0.36 -0.04 0.93 0.42 2k9cA12 ILE 255 HD13 -0.01 -0.06 -0.03 -0.04 0.88 0.74 2k9cA12 ARG 256 H 0.02 -0.06 -0.90 -0.55 8.46 6.97 2k9cA12 ARG 256 HA 0.01 0.12 0.59 -0.75 4.34 4.31 2k9cA12 ARG 256 HB2 0.02 -0.12 0.09 -0.04 1.90 1.84 2k9cA12 ARG 256 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2k9cA12 ARG 256 HG2 0.01 0.09 0.04 -0.04 1.67 1.76 2k9cA12 ARG 256 HG3 0.01 -0.12 -0.02 -0.04 1.67 1.50 2k9cA12 ARG 256 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 2k9cA12 ARG 256 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 2k9cA12 GLY 257 H 0.03 0.41 0.14 -0.55 8.43 8.46 2k9cA12 GLY 257 HA2 0.03 0.31 0.75 -0.51 4.01 4.59 2k9cA12 GLY 257 HA3 0.03 -0.07 0.29 -0.51 4.01 3.75 2k9cA12 ILE 258 H 0.03 0.10 0.12 -0.55 8.25 7.95 2k9cA12 ILE 258 HA 0.02 -0.01 0.46 -0.75 4.18 3.90 2k9cA12 ILE 258 HB 0.05 0.33 0.03 -0.04 1.89 2.26 2k9cA12 ILE 258 HG12 0.01 0.06 -0.09 -0.04 1.49 1.43 2k9cA12 ILE 258 HG13 -0.01 -0.40 0.23 -0.04 1.21 1.00 2k9cA12 ILE 258 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.77 2k9cA12 ILE 258 HD13 0.04 0.02 0.05 -0.04 0.88 0.95 2k9cA12 GLN 259 H 0.03 0.19 0.11 -0.55 8.47 8.25 2k9cA12 GLN 259 HA -0.02 0.10 0.64 -0.75 4.36 4.33 2k9cA12 GLN 259 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 2k9cA12 GLN 259 HB3 0.02 0.02 0.24 -0.04 2.02 2.26 2k9cA12 GLN 259 HG2 0.01 -0.26 -0.01 -0.04 2.40 2.09 2k9cA12 GLN 259 HG3 -0.02 0.31 0.15 -0.04 2.39 2.79 2k9cA12 GLN 259 HE21 -0.00 0.19 0.06 -0.04 6.97 7.18 2k9cA12 GLN 259 HE22 0.05 0.00 -0.06 -0.04 7.69 7.65 2k9cA12 SER 260 H -0.03 0.14 0.42 -0.55 8.46 8.45 2k9cA12 SER 260 HA 0.03 0.07 0.31 -0.75 4.49 4.15 2k9cA12 SER 260 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.86 2k9cA12 SER 260 HB3 -0.06 0.08 -0.10 -0.04 3.93 3.82 2k9cA12 LEU 261 H -0.04 0.05 -0.49 -0.55 8.37 7.35 2k9cA12 LEU 261 HA -0.10 -0.00 0.27 -0.75 4.35 3.77 2k9cA12 LEU 261 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.49 2k9cA12 LEU 261 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.50 2k9cA12 LEU 261 HG -0.07 0.08 0.04 -0.04 1.64 1.65 2k9cA12 LEU 261 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.80 2k9cA12 LEU 261 HD23 -0.19 -0.00 -0.07 -0.04 0.89 0.59 2k9cA12 TYR 262 H 0.07 0.27 -0.52 -0.55 8.29 7.56 2k9cA12 TYR 262 HA 0.01 -0.00 0.31 -0.75 4.56 4.13 2k9cA12 TYR 262 HB2 -0.01 0.03 -0.14 -0.04 3.06 2.90 2k9cA12 TYR 262 HB3 -0.00 0.16 0.25 -0.04 2.98 3.36 2k9cA12 TYR 262 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 2k9cA12 TYR 262 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.78 2k9cA12 GLY 263 H -0.09 0.06 -0.02 -0.55 8.43 7.84 2k9cA12 GLY 263 HA2 0.14 0.30 0.71 -0.51 4.01 4.65 2k9cA12 GLY 263 HA3 0.05 0.13 0.12 -0.51 4.01 3.80