============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 7 1.000 39.843 6.649 18.516 -99.200 -91.000 TYR 33 0.840 39.067 24.779 30.153 -99.200 -91.000 TRP 36 1.040 36.361 22.478 17.690 -99.200 -91.000 TRP6 36 1.020 38.003 21.124 16.653 -99.200 -91.000 HIS 41 0.900 34.446 6.113 11.130 -99.200 -91.000 HIS 42 0.900 28.285 3.036 14.269 -99.200 -91.000 HIS 44 0.900 30.657 -2.599 12.922 -99.200 -91.000 HIS 54 0.900 19.074 17.387 19.916 -99.200 -91.000 PHE 70 1.000 30.781 8.678 20.756 -99.200 -91.000 PHE 72 1.000 36.683 17.868 19.222 -99.200 -91.000 TYR 76 0.840 34.936 25.696 10.302 -99.200 -91.000 TYR 79 0.840 23.038 23.815 13.376 -99.200 -91.000 PHE 81 1.000 15.597 24.472 5.957 -99.200 -91.000 PHE 82 1.000 17.517 25.138 11.035 -99.200 -91.000 PHE 88 1.000 19.898 22.883 2.367 -99.200 -91.000 PHE 89 1.000 15.342 20.854 1.573 -99.200 -91.000 TRP 96 1.040 5.955 22.018 2.422 -99.200 -91.000 TRP6 96 1.020 6.888 21.163 4.420 -99.200 -91.000 PHE 105 1.000 11.584 20.870 5.716 -99.200 -91.000 PHE 117 1.000 13.838 9.508 -11.141 -99.200 -91.000 HIS 119 0.900 22.029 5.102 -8.716 -99.200 -91.000 TRP 128 1.040 23.889 -0.651 -4.879 -99.200 -91.000 TRP6 128 1.020 23.534 1.085 -3.316 -99.200 -91.000 TYR 132 0.840 9.877 10.710 -7.911 -99.200 -91.000 TYR 141 0.840 5.740 5.520 2.395 -99.200 -91.000 HIS 153 0.900 0.399 4.173 -9.075 -99.200 -91.000 PHE 166 1.000 24.212 6.235 11.628 -99.200 -91.000 TYR 175 0.840 27.539 -1.710 2.680 -99.200 -91.000 HIS 181 0.900 28.707 12.356 -4.406 -99.200 -91.000 TRP 211 1.040 17.436 12.761 -1.311 -99.200 -91.000 TRP6 211 1.020 15.211 12.016 -1.047 -99.200 -91.000 PHE 215 1.000 16.261 10.313 5.119 -99.200 -91.000 TYR 220 0.840 17.793 14.441 15.500 -99.200 -91.000 TYR 225 0.840 14.711 28.624 14.362 -99.200 -91.000 TYR 228 0.840 20.616 29.262 12.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hk0A1 LYS 109 HA -0.01 -0.07 0.17 -0.75 4.32 3.66 3hk0A1 GLN 110 H -0.01 0.34 0.16 -0.55 8.47 8.41 3hk0A1 GLN 110 HA 0.00 0.03 0.62 -0.75 4.36 4.26 3hk0A1 GLN 110 HB2 0.01 0.00 -0.18 -0.04 2.15 1.93 3hk0A1 GLN 110 HB3 0.01 0.01 -0.14 -0.04 2.02 1.85 3hk0A1 GLN 110 HG2 0.02 -0.03 0.14 -0.04 2.40 2.48 3hk0A1 GLN 110 HG3 0.01 0.12 -0.03 -0.04 2.39 2.45 3hk0A1 GLN 110 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 3hk0A1 GLN 110 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 3hk0A1 ASP 111 H 0.01 0.14 0.14 -0.55 8.40 8.14 3hk0A1 ASP 111 HA -0.02 0.22 0.80 -0.75 4.63 4.88 3hk0A1 ASP 111 HB2 0.00 -0.00 0.08 -0.04 2.71 2.74 3hk0A1 ASP 111 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 3hk0A1 VAL 112 H -0.02 0.54 0.34 -0.55 8.24 8.55 3hk0A1 VAL 112 HA 0.06 0.13 0.56 -0.75 4.13 4.12 3hk0A1 VAL 112 HB 0.01 0.01 -0.23 -0.04 2.12 1.87 3hk0A1 VAL 112 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 3hk0A1 VAL 112 HG23 0.22 0.02 0.02 -0.04 0.95 1.16 3hk0A1 LYS 113 H 0.10 0.22 0.14 -0.55 8.42 8.32 3hk0A1 LYS 113 HA -0.11 0.22 0.97 -0.75 4.32 4.64 3hk0A1 VAL 114 H -0.18 0.57 0.30 -0.55 8.24 8.37 3hk0A1 VAL 114 HA 0.09 0.26 1.00 -0.75 4.13 4.73 3hk0A1 VAL 114 HB -0.16 -0.01 0.09 -0.04 2.12 1.99 3hk0A1 VAL 114 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 3hk0A1 VAL 114 HG23 -0.14 0.00 -0.22 -0.04 0.95 0.55 3hk0A1 PHE 115 H 0.32 0.79 0.39 -0.55 8.34 9.29 3hk0A1 PHE 115 HA 0.05 0.24 0.92 -0.75 4.62 5.08 3hk0A1 PHE 115 HB2 0.05 -0.04 0.14 -0.04 3.15 3.26 3hk0A1 PHE 115 HB3 0.03 0.05 -0.01 -0.04 3.06 3.10 3hk0A1 PHE 115 HD2 0.05 0.14 -0.03 -0.04 7.28 7.40 3hk0A1 PHE 115 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 3hk0A1 PHE 115 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 3hk0A1 SER 116 H 0.16 0.66 0.29 -0.55 8.46 9.03 3hk0A1 SER 116 HA 0.23 0.29 0.98 -0.75 4.49 5.24 3hk0A1 SER 116 HB2 0.11 -0.09 0.13 -0.04 3.95 4.06 3hk0A1 SER 116 HB3 0.15 -0.09 0.19 -0.04 3.93 4.15 3hk0A1 GLU 117 H 0.15 0.30 0.23 -0.55 8.60 8.73 3hk0A1 GLU 117 HA 0.08 0.12 0.46 -0.75 4.29 4.20 3hk0A1 ASP 118 H 0.10 0.03 -0.28 -0.55 8.40 7.71 3hk0A1 ASP 118 HA 0.06 0.13 0.51 -0.75 4.63 4.57 3hk0A1 ASP 118 HB2 0.07 -0.14 -0.00 -0.04 2.71 2.59 3hk0A1 ASP 118 HB3 0.05 0.06 0.09 -0.04 2.70 2.87 3hk0A1 GLY 119 H 0.10 0.47 -0.41 -0.55 8.43 8.04 3hk0A1 GLY 119 HA2 0.09 0.05 0.28 -0.51 4.01 3.93 3hk0A1 GLY 119 HA3 0.06 0.14 0.71 -0.51 4.01 4.41 3hk0A1 THR 120 H 0.08 -0.10 -0.22 -0.55 8.28 7.49 3hk0A1 THR 120 HA 0.05 0.12 0.40 -0.75 4.39 4.22 3hk0A1 THR 120 HB 0.03 -0.04 -0.01 -0.04 4.32 4.25 3hk0A1 THR 120 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 3hk0A1 SER 121 H -0.02 0.22 0.19 -0.55 8.46 8.30 3hk0A1 SER 121 HA -0.24 0.29 0.91 -0.75 4.49 4.70 3hk0A1 SER 121 HB2 -0.25 0.07 -0.13 -0.04 3.95 3.60 3hk0A1 SER 121 HB3 -0.12 -0.03 0.07 -0.04 3.93 3.80 3hk0A1 LYS 122 H -0.20 0.53 0.25 -0.55 8.42 8.45 3hk0A1 LYS 122 HA -0.11 0.15 0.89 -0.75 4.32 4.50 3hk0A1 LYS 122 HB2 -0.10 0.06 0.00 -0.04 1.87 1.78 3hk0A1 LYS 122 HB3 -0.09 0.01 -0.03 -0.04 1.79 1.64 3hk0A1 LYS 122 HG2 -0.16 -0.03 0.05 -0.04 1.46 1.28 3hk0A1 LYS 122 HG3 -0.15 0.05 -0.07 -0.04 1.46 1.25 3hk0A1 LYS 122 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.49 3hk0A1 LYS 122 HD3 -0.14 0.02 -0.07 -0.04 1.68 1.45 3hk0A1 LYS 122 HE2 -0.09 0.06 -0.06 -0.04 2.99 2.85 3hk0A1 LYS 122 HE3 -0.07 0.01 -0.15 -0.04 2.99 2.73 3hk0A1 VAL 123 H -0.09 0.17 0.14 -0.55 8.24 7.91 3hk0A1 VAL 123 HA -0.09 0.24 0.84 -0.75 4.13 4.37 3hk0A1 VAL 123 HB -0.05 -0.02 0.14 -0.04 2.12 2.15 3hk0A1 VAL 123 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 3hk0A1 VAL 123 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.76 3hk0A1 VAL 124 H -0.08 0.73 0.39 -0.55 8.24 8.74 3hk0A1 VAL 124 HA -0.07 0.16 0.89 -0.75 4.13 4.35 3hk0A1 VAL 124 HB -0.11 -0.03 -0.02 -0.04 2.12 1.92 3hk0A1 VAL 124 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.75 3hk0A1 VAL 124 HG23 -0.15 0.05 -0.19 -0.04 0.95 0.62 3hk0A1 GLU 125 H -0.05 0.17 0.13 -0.55 8.60 8.31 3hk0A1 GLU 125 HA -0.03 0.19 0.73 -0.75 4.29 4.43 3hk0A1 GLU 125 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 3hk0A1 GLU 125 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.06 3hk0A1 GLU 125 HG2 -0.02 0.08 -0.16 -0.04 2.34 2.20 3hk0A1 GLU 125 HG3 -0.02 -0.03 -0.12 -0.04 2.34 2.13 3hk0A1 ILE 126 H -0.03 0.91 0.43 -0.55 8.25 9.01 3hk0A1 ILE 126 HA -0.04 0.05 0.72 -0.75 4.18 4.15 3hk0A1 ILE 126 HB -0.03 0.05 -0.04 -0.04 1.89 1.83 3hk0A1 ILE 126 HG12 -0.06 0.16 -0.11 -0.04 1.49 1.44 3hk0A1 ILE 126 HG13 -0.10 -0.05 -0.13 -0.04 1.21 0.90 3hk0A1 ILE 126 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.80 3hk0A1 ILE 126 HD13 -0.10 -0.00 -0.31 -0.04 0.88 0.44 3hk0A1 LEU 127 H -0.03 0.08 0.17 -0.55 8.37 8.05 3hk0A1 LEU 127 HA -0.01 0.38 0.83 -0.75 4.35 4.80 3hk0A1 LEU 127 HB2 -0.01 -0.06 0.10 -0.04 1.64 1.63 3hk0A1 LEU 127 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.62 3hk0A1 LEU 127 HG -0.01 0.03 -0.09 -0.04 1.64 1.52 3hk0A1 LEU 127 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 3hk0A1 LEU 127 HD23 -0.01 0.06 0.03 -0.04 0.89 0.93 3hk0A1 ALA 128 H 0.00 0.28 0.11 -0.55 8.40 8.24 3hk0A1 ALA 128 HA 0.01 0.06 0.20 -0.75 4.34 3.85 3hk0A1 ALA 128 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 3hk0A1 ASP 129 H 0.00 0.02 -0.55 -0.55 8.40 7.32 3hk0A1 ASP 129 HA 0.01 0.24 0.89 -0.75 4.63 5.02 3hk0A1 ASP 129 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 3hk0A1 ASP 129 HB3 0.01 0.02 -0.05 -0.04 2.70 2.63 3hk0A1 MET 130 H -0.01 0.43 -0.10 -0.55 8.47 8.25 3hk0A1 MET 130 HA -0.01 0.06 0.60 -0.75 4.52 4.42 3hk0A1 MET 130 HB2 -0.03 0.15 0.19 -0.04 2.15 2.41 3hk0A1 MET 130 HB3 -0.05 0.03 -0.04 -0.04 2.03 1.94 3hk0A1 MET 130 HG2 -0.03 -0.00 0.03 -0.04 2.63 2.58 3hk0A1 MET 130 HG3 -0.02 -0.04 0.00 -0.04 2.56 2.46 3hk0A1 MET 130 HE3 -0.07 0.00 -0.20 -0.04 2.10 1.79 3hk0A1 THR 131 H -0.01 0.09 0.24 -0.55 8.28 8.05 3hk0A1 THR 131 HA -0.01 0.31 0.66 -0.75 4.39 4.60 3hk0A1 THR 131 HB 0.02 0.21 0.21 -0.04 4.32 4.71 3hk0A1 THR 131 HG23 0.04 0.07 0.02 -0.04 1.22 1.30 3hk0A1 ALA 132 H -0.04 0.61 0.15 -0.55 8.40 8.58 3hk0A1 ALA 132 HA -0.07 0.00 0.43 -0.75 4.34 3.94 3hk0A1 ALA 132 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 3hk0A1 ARG 133 H 0.01 0.45 -0.07 -0.55 8.46 8.30 3hk0A1 ARG 133 HA 0.05 0.10 0.50 -0.75 4.34 4.23 3hk0A1 ARG 133 HB2 0.06 0.06 0.10 -0.04 1.90 2.08 3hk0A1 ARG 133 HB3 0.05 0.02 0.13 -0.04 1.80 1.95 3hk0A1 ARG 133 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.61 3hk0A1 ARG 133 HG3 0.02 -0.00 -0.37 -0.04 1.67 1.27 3hk0A1 ARG 133 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 3hk0A1 ARG 133 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 3hk0A1 ASP 134 H -0.01 0.15 -0.27 -0.55 8.40 7.72 3hk0A1 ASP 134 HA -0.02 0.10 0.57 -0.75 4.63 4.53 3hk0A1 ASP 134 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 3hk0A1 ASP 134 HB3 -0.03 0.03 0.03 -0.04 2.70 2.68 3hk0A1 LEU 135 H -0.06 0.46 -0.15 -0.55 8.37 8.07 3hk0A1 LEU 135 HA -0.11 0.06 0.43 -0.75 4.35 3.98 3hk0A1 LEU 135 HB2 -0.12 0.05 0.05 -0.04 1.64 1.58 3hk0A1 LEU 135 HB3 -0.15 0.07 -0.02 -0.04 1.64 1.50 3hk0A1 LEU 135 HG -0.14 -0.03 -0.07 -0.04 1.64 1.35 3hk0A1 LEU 135 HD13 -0.27 -0.00 -0.11 -0.04 0.93 0.51 3hk0A1 LEU 135 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.51 3hk0A1 CYS 136 H -0.03 0.57 -0.09 -0.55 8.50 8.40 3hk0A1 CYS 136 HA -0.12 0.03 0.29 -0.75 4.58 4.03 3hk0A1 CYS 136 HB2 0.10 0.04 0.10 -0.04 2.97 3.18 3hk0A1 CYS 136 HB3 0.26 -0.02 -0.12 -0.04 2.97 3.05 3hk0A1 GLN 137 H 0.00 0.50 -0.27 -0.55 8.47 8.16 3hk0A1 GLN 137 HA 0.03 0.01 0.51 -0.75 4.36 4.16 3hk0A1 GLN 137 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 3hk0A1 GLN 137 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 3hk0A1 GLN 137 HG2 0.05 -0.05 0.06 -0.04 2.40 2.42 3hk0A1 GLN 137 HG3 0.04 0.23 0.13 -0.04 2.39 2.74 3hk0A1 GLN 137 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 3hk0A1 GLN 137 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 3hk0A1 LEU 138 H -0.06 0.47 -0.21 -0.55 8.37 8.02 3hk0A1 LEU 138 HA 0.03 0.01 0.45 -0.75 4.35 4.10 3hk0A1 LEU 138 HB2 -0.05 0.02 0.15 -0.04 1.64 1.71 3hk0A1 LEU 138 HB3 -0.11 0.10 0.14 -0.04 1.64 1.73 3hk0A1 LEU 138 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 3hk0A1 LEU 138 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 3hk0A1 LEU 138 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 3hk0A1 LEU 139 H -0.23 0.33 -0.42 -0.55 8.37 7.50 3hk0A1 LEU 139 HA -0.29 0.08 0.47 -0.75 4.35 3.87 3hk0A1 LEU 139 HB2 -0.94 0.06 0.03 -0.04 1.64 0.75 3hk0A1 LEU 139 HB3 -1.00 -0.07 -0.09 -0.04 1.64 0.44 3hk0A1 LEU 139 HG -0.43 0.22 -0.11 -0.04 1.64 1.29 3hk0A1 LEU 139 HD13 -1.00 -0.04 -0.19 -0.04 0.93 -0.34 3hk0A1 LEU 139 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 3hk0A1 VAL 140 H -0.17 0.55 0.00 -0.55 8.24 8.07 3hk0A1 VAL 140 HA -0.19 -0.00 0.55 -0.75 4.13 3.73 3hk0A1 TYR 141 H 0.09 0.68 -0.13 -0.55 8.29 8.37 3hk0A1 TYR 141 HA -0.03 -0.04 0.53 -0.75 4.56 4.27 3hk0A1 TYR 141 HB2 -0.03 -0.06 0.10 -0.04 3.06 3.04 3hk0A1 TYR 141 HB3 -0.06 0.09 0.19 -0.04 2.98 3.16 3hk0A1 TYR 141 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 3hk0A1 TYR 141 HE2 -0.02 -0.03 -0.00 -0.04 6.85 6.75 3hk0A1 LYS 142 H -0.11 0.55 0.03 -0.55 8.42 8.34 3hk0A1 LYS 142 HA -0.28 -0.00 0.16 -0.75 4.32 3.45 3hk0A1 LYS 142 HB2 -0.17 0.29 -0.41 -0.04 1.87 1.54 3hk0A1 LYS 142 HB3 -0.15 0.04 -0.04 -0.04 1.79 1.60 3hk0A1 LYS 142 HG2 -0.12 -0.09 0.03 -0.04 1.46 1.23 3hk0A1 LYS 142 HG3 -0.17 -0.06 0.09 -0.04 1.46 1.27 3hk0A1 LYS 142 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.51 3hk0A1 LYS 142 HD3 -0.12 -0.11 0.01 -0.04 1.68 1.42 3hk0A1 LYS 142 HE2 -0.14 -0.13 0.06 -0.04 2.99 2.75 3hk0A1 LYS 142 HE3 -0.16 0.44 0.19 -0.04 2.99 3.41 3hk0A1 SER 150 HA -0.29 0.04 0.24 -0.75 4.49 3.72 3hk0A1 TRP 151 H 0.08 0.11 0.13 -0.55 7.97 7.74 3hk0A1 TRP 151 HA -0.24 0.05 0.60 -0.75 4.62 4.28 3hk0A1 TRP 151 HB2 0.07 -0.02 -0.01 -0.04 3.23 3.23 3hk0A1 TRP 151 HB3 -0.00 0.01 -0.09 -0.04 3.23 3.10 3hk0A1 TRP 151 HD1 0.03 0.01 1.67 -0.04 7.22 8.90 3hk0A1 TRP 151 HE1 0.03 0.02 0.70 -0.04 10.20 10.91 3hk0A1 TRP 151 HE3 -1.08 0.11 -0.38 -0.04 7.59 6.20 3hk0A1 TRP 151 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 3hk0A1 TRP 151 HZ3 -0.47 -0.00 -0.11 -0.04 7.13 6.50 3hk0A1 TRP 151 HH2 -0.08 -0.03 -0.02 -0.04 7.19 7.01 3hk0A1 THR 152 H 0.18 0.52 0.29 -0.55 8.28 8.72 3hk0A1 THR 152 HA 0.13 0.08 0.72 -0.75 4.39 4.57 3hk0A1 THR 152 HB -0.00 0.09 -0.28 -0.04 4.32 4.08 3hk0A1 THR 152 HG23 0.02 0.02 -0.29 -0.04 1.22 0.94 3hk0A1 LEU 153 H 0.11 0.15 0.18 -0.55 8.37 8.27 3hk0A1 LEU 153 HA 0.24 0.37 1.02 -0.75 4.35 5.22 3hk0A1 LEU 153 HB2 0.04 -0.08 0.14 -0.04 1.64 1.70 3hk0A1 LEU 153 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 3hk0A1 LEU 153 HG 0.09 -0.03 -0.10 -0.04 1.64 1.56 3hk0A1 LEU 153 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.71 3hk0A1 LEU 153 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.72 3hk0A1 VAL 154 H 0.26 0.62 0.35 -0.55 8.24 8.92 3hk0A1 VAL 154 HA 0.14 0.25 1.11 -0.75 4.13 4.88 3hk0A1 VAL 154 HB 0.16 -0.09 0.03 -0.04 2.12 2.18 3hk0A1 VAL 154 HG13 0.14 -0.01 -0.33 -0.04 0.97 0.74 3hk0A1 VAL 154 HG23 0.11 0.01 -0.33 -0.04 0.95 0.69 3hk0A1 GLU 155 H 0.14 0.92 0.33 -0.55 8.60 9.44 3hk0A1 GLU 155 HA -0.06 0.17 0.77 -0.75 4.29 4.42 3hk0A1 GLU 155 HB2 0.18 -0.04 0.04 -0.04 2.09 2.24 3hk0A1 GLU 155 HB3 0.20 -0.05 0.20 -0.04 1.99 2.30 3hk0A1 GLU 155 HG2 -0.08 -0.00 -0.19 -0.04 2.34 2.03 3hk0A1 GLU 155 HG3 0.01 0.04 -0.08 -0.04 2.34 2.26 3hk0A1 HIS 156 H -0.06 0.79 0.32 -0.55 8.41 8.91 3hk0A1 HIS 156 HA -0.05 0.13 0.84 -0.75 4.63 4.79 3hk0A1 HIS 156 HB2 0.00 -0.08 -0.08 -0.04 3.26 3.06 3hk0A1 HIS 156 HB3 -0.07 0.03 0.14 -0.04 3.20 3.26 3hk0A1 HIS 156 HD2 -0.06 0.01 -0.18 -0.04 6.97 6.70 3hk0A1 HIS 156 HE1 0.02 -0.01 -0.16 -0.04 7.75 7.55 3hk0A1 HIS 157 H -0.28 0.89 0.34 -0.55 8.41 8.81 3hk0A1 HIS 157 HA -0.02 0.17 0.92 -0.75 4.63 4.94 3hk0A1 HIS 157 HB2 -0.24 -0.05 0.19 -0.04 3.26 3.12 3hk0A1 HIS 157 HB3 -0.23 -0.09 0.03 -0.04 3.20 2.87 3hk0A1 HIS 157 HD2 -0.21 -0.01 -0.19 -0.04 6.97 6.52 3hk0A1 HIS 157 HE1 -0.01 0.06 -0.07 -0.04 7.75 7.69 3hk0A1 PRO 158 HA -0.06 0.08 0.40 -0.51 4.44 4.34 3hk0A1 PRO 158 HB2 0.09 0.01 0.02 -0.04 2.28 2.35 3hk0A1 PRO 158 HB3 0.09 0.05 0.02 -0.04 2.02 2.14 3hk0A1 PRO 158 HG2 0.08 0.23 0.03 -0.04 2.03 2.32 3hk0A1 PRO 158 HG3 0.23 0.03 -0.04 -0.04 2.03 2.20 3hk0A1 PRO 158 HD2 0.20 -0.03 -0.05 -0.04 3.68 3.75 3hk0A1 PRO 158 HD3 0.06 0.40 0.09 -0.04 3.65 4.16 3hk0A1 HIS 159 H 0.40 0.13 -0.05 -0.55 8.41 8.35 3hk0A1 HIS 159 HA -0.02 0.11 0.33 -0.75 4.63 4.29 3hk0A1 HIS 159 HB2 -0.02 0.06 0.05 -0.04 3.26 3.31 3hk0A1 HIS 159 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.22 3hk0A1 HIS 159 HD2 -0.03 0.03 0.01 -0.04 6.97 6.94 3hk0A1 HIS 159 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 3hk0A1 LEU 160 H -0.56 -0.01 -0.40 -0.55 8.37 6.85 3hk0A1 LEU 160 HA -0.17 0.16 0.55 -0.75 4.35 4.13 3hk0A1 LEU 160 HB2 -0.34 -0.03 -0.07 -0.04 1.64 1.16 3hk0A1 LEU 160 HB3 -0.27 0.02 -0.09 -0.04 1.64 1.26 3hk0A1 LEU 160 HG -1.30 -0.10 -0.10 -0.04 1.64 0.09 3hk0A1 LEU 160 HD13 -0.50 0.04 -0.17 -0.04 0.93 0.25 3hk0A1 LEU 160 HD23 -0.24 -0.00 -0.37 -0.04 0.89 0.24 3hk0A1 GLY 161 H -0.09 0.24 -0.32 -0.55 8.43 7.71 3hk0A1 GLY 161 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 3hk0A1 GLY 161 HA3 0.08 -0.01 0.51 -0.51 4.01 4.08 3hk0A1 LEU 162 H -0.10 0.52 0.15 -0.55 8.37 8.40 3hk0A1 LEU 162 HA 0.04 0.23 0.97 -0.75 4.35 4.83 3hk0A1 LEU 162 HB2 -0.19 -0.08 -0.11 -0.04 1.64 1.22 3hk0A1 LEU 162 HB3 -0.15 0.04 -0.14 -0.04 1.64 1.35 3hk0A1 LEU 162 HG -0.07 0.00 -0.16 -0.04 1.64 1.37 3hk0A1 LEU 162 HD13 -0.09 0.07 -0.34 -0.04 0.93 0.52 3hk0A1 LEU 162 HD23 -0.53 -0.00 -0.18 -0.04 0.89 0.13 3hk0A1 GLU 163 H 0.19 0.70 0.34 -0.55 8.60 9.28 3hk0A1 GLU 163 HA 0.24 0.43 0.49 -0.75 4.29 4.70 3hk0A1 GLU 163 HB2 0.20 -0.04 -0.02 -0.04 2.09 2.20 3hk0A1 GLU 163 HB3 0.11 -0.00 -0.14 -0.04 1.99 1.92 3hk0A1 GLU 163 HG2 0.13 0.01 -0.14 -0.04 2.34 2.30 3hk0A1 GLU 163 HG3 0.13 -0.04 -0.34 -0.04 2.34 2.05 3hk0A1 ARG 164 H 0.14 0.28 0.13 -0.55 8.46 8.45 3hk0A1 ARG 164 HA -0.03 0.02 0.76 -0.75 4.34 4.34 3hk0A1 ARG 164 HB2 -0.71 0.11 -0.06 -0.04 1.90 1.20 3hk0A1 ARG 164 HB3 -0.31 -0.02 -0.03 -0.04 1.80 1.41 3hk0A1 ARG 164 HG2 -0.15 0.04 -0.40 -0.04 1.67 1.12 3hk0A1 ARG 164 HG3 -0.23 0.03 0.11 -0.04 1.67 1.54 3hk0A1 ARG 164 HD2 -0.29 -0.06 0.01 -0.04 3.22 2.85 3hk0A1 ARG 164 HD3 -1.32 0.04 -0.14 -0.04 3.22 1.76 3hk0A1 CYS 165 H -0.00 0.13 0.14 -0.55 8.50 8.22 3hk0A1 CYS 165 HA 0.06 0.23 0.88 -0.75 4.58 4.99 3hk0A1 CYS 165 HB2 -0.02 -0.04 0.05 -0.04 2.97 2.93 3hk0A1 CYS 165 HB3 0.00 0.12 0.00 -0.04 2.97 3.05 3hk0A1 LEU 166 H 0.05 0.55 0.28 -0.55 8.37 8.71 3hk0A1 LEU 166 HA -0.03 0.06 0.65 -0.75 4.35 4.27 3hk0A1 LEU 166 HB2 0.00 -0.06 0.04 -0.04 1.64 1.57 3hk0A1 LEU 166 HB3 -0.03 0.00 0.05 -0.04 1.64 1.63 3hk0A1 LEU 166 HG 0.12 0.03 -0.11 -0.04 1.64 1.63 3hk0A1 LEU 166 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 3hk0A1 LEU 166 HD23 0.18 0.01 -0.15 -0.04 0.89 0.89 3hk0A1 GLU 167 H -0.20 0.13 0.17 -0.55 8.60 8.15 3hk0A1 GLU 167 HA -0.07 0.15 0.63 -0.75 4.29 4.24 3hk0A1 GLU 167 HB2 -0.64 -0.08 0.07 -0.04 2.09 1.39 3hk0A1 GLU 167 HB3 -0.14 -0.00 0.08 -0.04 1.99 1.88 3hk0A1 GLU 167 HG2 -0.49 0.02 0.13 -0.04 2.34 1.97 3hk0A1 GLU 167 HG3 -1.33 0.03 0.05 -0.04 2.34 1.06 3hk0A1 ASP 168 H 0.09 0.21 0.13 -0.55 8.40 8.29 3hk0A1 ASP 168 HA 0.02 0.06 0.18 -0.75 4.63 4.14 3hk0A1 ASP 168 HB2 0.13 0.01 0.10 -0.04 2.71 2.91 3hk0A1 ASP 168 HB3 0.08 -0.02 0.05 -0.04 2.70 2.76 3hk0A1 HIS 169 H -0.01 0.06 -0.34 -0.55 8.41 7.58 3hk0A1 HIS 169 HA 0.02 0.10 0.43 -0.75 4.63 4.42 3hk0A1 HIS 169 HB2 0.03 0.04 0.07 -0.04 3.26 3.36 3hk0A1 HIS 169 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 3hk0A1 HIS 169 HD2 0.08 -0.00 -0.22 -0.04 6.97 6.78 3hk0A1 HIS 169 HE1 -0.36 0.01 -0.06 -0.04 7.75 7.30 3hk0A1 GLU 170 H -0.40 0.37 -0.23 -0.55 8.60 7.79 3hk0A1 GLU 170 HA -0.10 0.05 0.34 -0.75 4.29 3.83 3hk0A1 GLU 170 HB2 -0.14 0.08 0.07 -0.04 2.09 2.06 3hk0A1 GLU 170 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.89 3hk0A1 GLU 170 HG2 -0.07 0.05 0.03 -0.04 2.34 2.31 3hk0A1 GLU 170 HG3 -0.57 -0.09 0.05 -0.04 2.34 1.68 3hk0A1 LEU 171 H 0.04 0.14 0.17 -0.55 8.37 8.17 3hk0A1 LEU 171 HA 0.01 0.26 0.67 -0.75 4.35 4.53 3hk0A1 LEU 171 HB2 0.05 -0.02 0.20 -0.04 1.64 1.83 3hk0A1 LEU 171 HB3 0.04 -0.11 0.02 -0.04 1.64 1.54 3hk0A1 LEU 171 HG 0.03 0.05 -0.11 -0.04 1.64 1.56 3hk0A1 LEU 171 HD13 0.05 0.02 -0.13 -0.04 0.93 0.82 3hk0A1 LEU 171 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 3hk0A1 VAL 172 H -0.03 0.57 0.19 -0.55 8.24 8.43 3hk0A1 VAL 172 HA -0.03 0.02 0.18 -0.75 4.13 3.54 3hk0A1 VAL 172 HB -0.08 0.02 0.01 -0.04 2.12 2.03 3hk0A1 VAL 172 HG13 -0.33 0.01 -0.16 -0.04 0.97 0.44 3hk0A1 VAL 172 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 3hk0A1 VAL 173 H 0.01 0.17 -0.18 -0.55 8.24 7.69 3hk0A1 VAL 173 HA 0.07 0.09 0.31 -0.75 4.13 3.85 3hk0A1 VAL 173 HB 0.03 0.06 0.03 -0.04 2.12 2.19 3hk0A1 VAL 173 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3hk0A1 VAL 173 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.78 3hk0A1 GLN 174 H 0.06 0.16 -0.36 -0.55 8.47 7.78 3hk0A1 GLN 174 HA 0.07 0.06 0.32 -0.75 4.36 4.06 3hk0A1 GLN 174 HB2 0.08 0.07 0.13 -0.04 2.15 2.39 3hk0A1 GLN 174 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 3hk0A1 GLN 174 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 3hk0A1 GLN 174 HG3 0.06 -0.05 0.07 -0.04 2.39 2.43 3hk0A1 GLN 174 HE21 0.08 0.02 0.02 -0.04 6.97 7.05 3hk0A1 GLN 174 HE22 0.08 -0.06 0.06 -0.04 7.69 7.73 3hk0A1 VAL 175 H 0.12 0.33 -0.10 -0.55 8.24 8.04 3hk0A1 VAL 175 HA 0.15 0.06 0.38 -0.75 4.13 3.96 3hk0A1 VAL 175 HB 0.28 0.09 0.03 -0.04 2.12 2.48 3hk0A1 VAL 175 HG13 0.26 -0.00 -0.15 -0.04 0.97 1.04 3hk0A1 VAL 175 HG23 0.13 -0.00 -0.05 -0.04 0.95 0.99 3hk0A1 GLU 176 H 0.22 0.46 -0.28 -0.55 8.60 8.45 3hk0A1 GLU 176 HA 0.18 0.01 0.27 -0.75 4.29 3.99 3hk0A1 GLU 176 HB2 0.27 0.11 0.03 -0.04 2.09 2.46 3hk0A1 GLU 176 HB3 0.15 0.06 -0.01 -0.04 1.99 2.15 3hk0A1 GLU 176 HG2 0.44 -0.03 0.01 -0.04 2.34 2.72 3hk0A1 GLU 176 HG3 0.30 -0.06 -0.04 -0.04 2.34 2.50 3hk0A1 SER 177 H 0.10 0.38 -0.32 -0.55 8.46 8.08 3hk0A1 SER 177 HA 0.06 0.06 0.49 -0.75 4.49 4.34 3hk0A1 SER 177 HB2 0.05 -0.07 0.09 -0.04 3.95 3.98 3hk0A1 SER 177 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 3hk0A1 THR 178 H 0.09 0.32 -0.41 -0.55 8.28 7.74 3hk0A1 THR 178 HA 0.05 0.12 0.69 -0.75 4.39 4.49 3hk0A1 THR 178 HB 0.06 0.10 0.17 -0.04 4.32 4.62 3hk0A1 THR 178 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.17 3hk0A1 MET 179 H 0.06 0.25 -0.53 -0.55 8.47 7.70 3hk0A1 MET 179 HA 0.14 0.06 0.70 -0.75 4.52 4.66 3hk0A1 MET 179 HB2 0.02 0.12 0.05 -0.04 2.15 2.30 3hk0A1 MET 179 HB3 0.01 -0.05 -0.00 -0.04 2.03 1.95 3hk0A1 MET 179 HG2 0.06 0.16 -0.12 -0.04 2.63 2.69 3hk0A1 MET 179 HG3 -0.06 -0.05 0.01 -0.04 2.56 2.41 3hk0A1 MET 179 HE3 -0.91 -0.01 -0.25 -0.04 2.10 0.90 3hk0A1 ALA 180 H 0.12 0.07 0.14 -0.55 8.40 8.19 3hk0A1 ALA 180 HA 0.00 0.16 0.62 -0.75 4.34 4.37 3hk0A1 ALA 180 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.44 3hk0A1 SER 181 H -0.07 0.09 0.13 -0.55 8.46 8.06 3hk0A1 SER 181 HA -0.02 0.16 0.43 -0.75 4.49 4.31 3hk0A1 GLU 182 H -0.19 -0.01 -0.06 -0.55 8.60 7.80 3hk0A1 GLU 182 HA -0.03 0.14 0.32 -0.75 4.29 3.97 3hk0A1 SER 183 H 0.02 0.05 -0.53 -0.55 8.46 7.46 3hk0A1 SER 183 HA 0.04 0.09 0.54 -0.75 4.49 4.40 3hk0A1 SER 183 HB2 0.01 0.17 -0.00 -0.04 3.95 4.09 3hk0A1 SER 183 HB3 -0.13 0.04 -0.00 -0.04 3.93 3.79 3hk0A1 LYS 184 H -0.06 0.61 0.43 -0.55 8.42 8.85 3hk0A1 LYS 184 HA 0.09 0.20 0.94 -0.75 4.32 4.79 3hk0A1 LYS 184 HB2 -0.03 -0.11 -0.00 -0.04 1.87 1.69 3hk0A1 LYS 184 HB3 0.07 0.01 0.04 -0.04 1.79 1.87 3hk0A1 LYS 184 HG2 -0.07 0.07 -0.11 -0.04 1.46 1.31 3hk0A1 LYS 184 HG3 -0.03 0.12 -0.18 -0.04 1.46 1.33 3hk0A1 LYS 184 HD2 -0.35 -0.08 -0.06 -0.04 1.69 1.16 3hk0A1 LYS 184 HD3 -1.12 -0.02 -0.05 -0.04 1.68 0.45 3hk0A1 LYS 184 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 3hk0A1 LYS 184 HE3 -0.24 -0.06 -0.04 -0.04 2.99 2.61 3hk0A1 PHE 185 H 0.31 0.30 0.27 -0.55 8.34 8.66 3hk0A1 PHE 185 HA 0.12 0.37 1.14 -0.75 4.62 5.49 3hk0A1 PHE 185 HB2 0.09 0.24 0.30 -0.04 3.15 3.74 3hk0A1 PHE 185 HB3 0.09 -0.04 0.04 -0.04 3.06 3.10 3hk0A1 PHE 185 HD2 0.06 0.06 -0.03 -0.04 7.28 7.34 3hk0A1 PHE 185 HE2 0.05 -0.02 -0.11 -0.04 7.38 7.26 3hk0A1 PHE 185 HZ 0.06 0.00 -0.17 -0.04 7.32 7.17 3hk0A1 LEU 186 H 0.28 0.44 0.33 -0.55 8.37 8.87 3hk0A1 LEU 186 HA 0.28 0.27 0.98 -0.75 4.35 5.13 3hk0A1 LEU 186 HB2 0.14 -0.09 0.01 -0.04 1.64 1.65 3hk0A1 LEU 186 HB3 0.11 0.01 -0.01 -0.04 1.64 1.71 3hk0A1 LEU 186 HG 0.04 0.01 -0.15 -0.04 1.64 1.50 3hk0A1 LEU 186 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 3hk0A1 LEU 186 HD23 -0.08 0.03 -0.17 -0.04 0.89 0.63 3hk0A1 PHE 187 H 0.28 0.55 0.25 -0.55 8.34 8.86 3hk0A1 PHE 187 HA 0.13 0.31 1.01 -0.75 4.62 5.31 3hk0A1 PHE 187 HB2 0.01 -0.02 -0.18 -0.04 3.15 2.93 3hk0A1 PHE 187 HB3 0.02 -0.01 0.04 -0.04 3.06 3.07 3hk0A1 PHE 187 HD2 -0.10 0.01 -0.08 -0.04 7.28 7.06 3hk0A1 PHE 187 HE2 -0.57 -0.01 -0.17 -0.04 7.38 6.59 3hk0A1 PHE 187 HZ -1.32 0.04 -0.24 -0.04 7.32 5.77 3hk0A1 ARG 188 H 0.09 0.41 0.14 -0.55 8.46 8.55 3hk0A1 ARG 188 HA 0.13 0.13 0.88 -0.75 4.34 4.72 3hk0A1 ARG 188 HB2 0.01 -0.05 0.16 -0.04 1.90 1.97 3hk0A1 ARG 188 HB3 0.07 -0.02 -0.13 -0.04 1.80 1.68 3hk0A1 ARG 188 HG2 0.06 -0.03 -0.16 -0.04 1.67 1.49 3hk0A1 ARG 188 HG3 -0.00 0.17 -0.27 -0.04 1.67 1.53 3hk0A1 ARG 188 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 3hk0A1 ARG 188 HD3 0.05 -0.03 -0.14 -0.04 3.22 3.06 3hk0A1 LYS 189 H -0.19 0.10 0.15 -0.55 8.42 7.93 3hk0A1 LYS 189 HA -0.58 0.18 0.68 -0.75 4.32 3.85 3hk0A1 LYS 189 HB2 -0.30 -0.04 0.12 -0.04 1.87 1.60 3hk0A1 LYS 189 HB3 -0.43 -0.00 -0.08 -0.04 1.79 1.24 3hk0A1 LYS 189 HG2 -2.11 -0.03 -0.10 -0.04 1.46 -0.82 3hk0A1 LYS 189 HG3 -0.74 0.01 -0.03 -0.04 1.46 0.66 3hk0A1 LYS 189 HD2 -1.19 -0.01 -0.13 -0.04 1.69 0.32 3hk0A1 LYS 189 HD3 -1.31 0.07 -0.39 -0.04 1.68 0.00 3hk0A1 LYS 189 HE2 -0.85 0.02 -0.04 -0.04 2.99 2.07 3hk0A1 LYS 189 HE3 -3.07 0.01 -0.02 -0.04 2.99 -0.13 3hk0A1 ASN 190 H -0.41 0.98 0.22 -0.55 8.53 8.77 3hk0A1 ASN 190 HA -0.08 0.02 0.54 -0.75 4.76 4.48 3hk0A1 ASN 190 HB2 -0.07 0.06 -0.13 -0.04 2.88 2.70 3hk0A1 ASN 190 HB3 -0.12 0.12 0.05 -0.04 2.79 2.80 3hk0A1 ASN 190 HD21 -0.07 0.02 -0.18 -0.04 7.03 6.76 3hk0A1 ASN 190 HD22 -0.07 0.06 -0.09 -0.04 7.74 7.60 3hk0A1 TYR 191 H 0.11 0.17 0.02 -0.55 8.29 8.05 3hk0A1 TYR 191 HA -0.06 0.24 0.69 -0.75 4.56 4.68 3hk0A1 TYR 191 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.01 3hk0A1 TYR 191 HB3 -0.04 0.04 0.17 -0.04 2.98 3.10 3hk0A1 TYR 191 HD2 -0.10 0.00 -0.03 -0.04 7.15 6.99 3hk0A1 TYR 191 HE2 -0.18 0.01 -0.04 -0.04 6.85 6.59 3hk0A1 ALA 192 H -0.00 0.09 -0.35 -0.55 8.40 7.59 3hk0A1 ALA 192 HA 0.05 0.24 0.83 -0.75 4.34 4.70 3hk0A1 ALA 192 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 3hk0A1 LYS 193 H -0.08 0.28 -0.21 -0.55 8.42 7.85 3hk0A1 LYS 193 HA -0.26 0.04 0.20 -0.75 4.32 3.55 3hk0A1 LYS 193 HB2 -0.23 0.08 0.08 -0.04 1.87 1.77 3hk0A1 LYS 193 HB3 -1.22 0.01 -0.07 -0.04 1.79 0.47 3hk0A1 LYS 193 HG2 -0.29 -0.05 0.02 -0.04 1.46 1.10 3hk0A1 LYS 193 HG3 -0.18 0.01 0.00 -0.04 1.46 1.26 3hk0A1 LYS 193 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.49 3hk0A1 LYS 193 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 3hk0A1 LYS 193 HE2 -0.09 0.01 -0.11 -0.04 2.99 2.76 3hk0A1 LYS 193 HE3 -0.08 0.02 0.04 -0.04 2.99 2.93 3hk0A1 TYR 194 H 0.05 0.10 -0.36 -0.55 8.29 7.53 3hk0A1 TYR 194 HA 0.02 0.20 0.87 -0.75 4.56 4.89 3hk0A1 TYR 194 HB2 0.33 0.06 0.07 -0.04 3.06 3.48 3hk0A1 TYR 194 HB3 0.41 -0.05 0.13 -0.04 2.98 3.42 3hk0A1 TYR 194 HD2 0.32 -0.00 -0.04 -0.04 7.15 7.38 3hk0A1 TYR 194 HE2 0.13 0.01 -0.04 -0.04 6.85 6.91 3hk0A1 GLU 195 H -0.04 0.37 -0.11 -0.55 8.60 8.27 3hk0A1 GLU 195 HA 0.02 0.08 0.22 -0.75 4.29 3.86 3hk0A1 GLU 195 HB2 0.10 0.03 0.05 -0.04 2.09 2.23 3hk0A1 GLU 195 HB3 0.18 0.05 -0.02 -0.04 1.99 2.16 3hk0A1 GLU 195 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 3hk0A1 GLU 195 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 3hk0A1 PHE 196 H -0.54 0.10 -0.23 -0.55 8.34 7.12 3hk0A1 PHE 196 HA -1.04 0.13 0.39 -0.75 4.62 3.35 3hk0A1 PHE 196 HB2 -1.87 0.02 0.00 -0.04 3.15 1.26 3hk0A1 PHE 196 HB3 -1.02 -0.02 -0.01 -0.04 3.06 1.97 3hk0A1 PHE 196 HD2 -0.93 -0.02 -0.10 -0.04 7.28 6.20 3hk0A1 PHE 196 HE2 0.09 0.05 -0.06 -0.04 7.38 7.43 3hk0A1 PHE 196 HZ 0.26 0.01 -0.18 -0.04 7.32 7.37 3hk0A1 PHE 197 H -0.37 0.17 -0.32 -0.55 8.34 7.26 3hk0A1 PHE 197 HA -0.58 0.04 0.30 -0.75 4.62 3.63 3hk0A1 PHE 197 HB2 -0.91 0.12 0.08 -0.04 3.15 2.40 3hk0A1 PHE 197 HB3 -1.22 0.03 -0.00 -0.04 3.06 1.82 3hk0A1 PHE 197 HD2 -0.08 0.00 -0.02 -0.04 7.28 7.15 3hk0A1 PHE 197 HE2 0.20 0.02 -0.14 -0.04 7.38 7.42 3hk0A1 PHE 197 HZ 0.19 0.02 -0.19 -0.04 7.32 7.29 3hk0A1 LYS 198 H -0.14 0.23 -0.29 -0.55 8.42 7.67 3hk0A1 LYS 198 HA 0.05 0.06 0.44 -0.75 4.32 4.11 3hk0A1 LYS 198 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 3hk0A1 LYS 198 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 3hk0A1 LYS 198 HG2 0.24 0.01 -0.02 -0.04 1.46 1.65 3hk0A1 LYS 198 HG3 0.14 0.09 -0.03 -0.04 1.46 1.62 3hk0A1 LYS 198 HD2 0.10 -0.04 -0.10 -0.04 1.69 1.61 3hk0A1 LYS 198 HD3 0.13 0.00 -0.04 -0.04 1.68 1.73 3hk0A1 LYS 198 HE2 0.33 0.06 -0.07 -0.04 2.99 3.27 3hk0A1 LYS 198 HE3 0.24 -0.16 -0.27 -0.04 2.99 2.76 3hk0A1 ASN 199 H -0.15 0.30 -0.42 -0.55 8.53 7.71 3hk0A1 ASN 199 HA -0.05 0.11 0.57 -0.75 4.76 4.64 3hk0A1 PRO 200 HA -0.60 0.10 0.46 -0.51 4.44 3.90 3hk0A1 PRO 200 HB2 -0.23 -0.08 -0.04 -0.04 2.28 1.89 3hk0A1 PRO 200 HB3 -1.11 0.07 0.05 -0.04 2.02 0.99 3hk0A1 PRO 200 HG2 -0.11 -0.07 0.09 -0.04 2.03 1.90 3hk0A1 PRO 200 HG3 -0.19 0.07 0.07 -0.04 2.03 1.93 3hk0A1 PRO 200 HD2 -0.10 0.08 0.02 -0.04 3.68 3.64 3hk0A1 PRO 200 HD3 -0.23 0.37 -0.23 -0.04 3.65 3.52 3hk0A1 MET 201 H -0.02 0.17 -0.09 -0.55 8.47 7.98 3hk0A1 MET 201 HA 0.12 0.08 0.37 -0.75 4.52 4.35 3hk0A1 ASN 202 H 0.07 0.23 -0.61 -0.55 8.53 7.67 3hk0A1 ASN 202 HA 0.09 0.22 0.82 -0.75 4.76 5.13 3hk0A1 PHE 203 H 0.25 0.27 -0.06 -0.55 8.34 8.25 3hk0A1 PHE 203 HA -0.08 0.10 0.56 -0.75 4.62 4.44 3hk0A1 PHE 203 HB2 -0.07 0.19 0.08 -0.04 3.15 3.30 3hk0A1 PHE 203 HB3 0.02 0.02 0.12 -0.04 3.06 3.18 3hk0A1 PHE 203 HD2 -0.97 0.07 -0.19 -0.04 7.28 6.15 3hk0A1 PHE 203 HE2 -0.40 -0.00 -0.10 -0.04 7.38 6.84 3hk0A1 PHE 203 HZ -0.17 -0.00 -0.14 -0.04 7.32 6.96 3hk0A1 PHE 204 H 0.33 0.12 -0.02 -0.55 8.34 8.21 3hk0A1 PHE 204 HA -0.16 0.15 0.69 -0.75 4.62 4.54 3hk0A1 PHE 204 HB2 0.12 -0.01 0.10 -0.04 3.15 3.32 3hk0A1 PHE 204 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 3hk0A1 PHE 204 HD2 0.11 0.02 -0.01 -0.04 7.28 7.36 3hk0A1 PHE 204 HE2 -0.42 0.10 -0.04 -0.04 7.38 6.98 3hk0A1 PHE 204 HZ -0.46 -0.03 -0.12 -0.04 7.32 6.67 3hk0A1 PRO 205 HA 0.00 0.05 0.36 -0.51 4.44 4.35 3hk0A1 PRO 205 HB2 0.00 0.09 -0.02 -0.04 2.28 2.31 3hk0A1 PRO 205 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 3hk0A1 PRO 205 HG2 -0.02 0.05 0.04 -0.04 2.03 2.05 3hk0A1 PRO 205 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.98 3hk0A1 PRO 205 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 3hk0A1 PRO 205 HD3 -0.16 0.20 0.18 -0.04 3.65 3.84 3hk0A1 GLU 206 H 0.02 0.07 0.14 -0.55 8.60 8.28 3hk0A1 GLU 206 HA 0.04 0.05 0.35 -0.75 4.29 3.97 3hk0A1 GLN 207 H 0.02 0.16 0.20 -0.55 8.47 8.30 3hk0A1 GLN 207 HA -0.03 0.08 0.31 -0.75 4.36 3.96 3hk0A1 MET 208 H -0.05 0.38 -0.46 -0.55 8.47 7.80 3hk0A1 MET 208 HA -0.15 0.21 0.75 -0.75 4.52 4.57 3hk0A1 MET 208 HB2 -0.10 -0.03 0.02 -0.04 2.15 2.00 3hk0A1 MET 208 HB3 -0.11 0.01 0.00 -0.04 2.03 1.88 3hk0A1 MET 208 HG2 -0.54 -0.09 -0.09 -0.04 2.63 1.87 3hk0A1 MET 208 HG3 -0.43 0.31 0.17 -0.04 2.56 2.58 3hk0A1 MET 208 HE3 -1.44 0.01 -0.15 -0.04 2.10 0.48 3hk0A1 VAL 209 H -0.18 0.09 -0.06 -0.55 8.24 7.54 3hk0A1 VAL 209 HA -0.52 0.40 1.14 -0.75 4.13 4.41 3hk0A1 VAL 209 HB -0.27 -0.06 0.11 -0.04 2.12 1.86 3hk0A1 VAL 209 HG13 -0.65 -0.01 -0.13 -0.04 0.97 0.14 3hk0A1 VAL 209 HG23 -1.09 -0.02 -0.13 -0.04 0.95 -0.33 3hk0A1 THR 210 H -0.53 0.78 0.34 -0.55 8.28 8.32 3hk0A1 THR 210 HA -0.25 0.15 0.78 -0.75 4.39 4.31 3hk0A1 THR 210 HB -0.09 -0.06 0.17 -0.04 4.32 4.29 3hk0A1 THR 210 HG23 -0.09 0.00 -0.18 -0.04 1.22 0.91 3hk0A1 TRP 211 H 0.03 0.20 0.19 -0.55 7.97 7.85 3hk0A1 TRP 211 HA -0.13 0.28 0.95 -0.75 4.62 4.96 3hk0A1 TRP 211 HB2 -0.08 -0.03 -0.01 -0.04 3.23 3.06 3hk0A1 TRP 211 HB3 -0.10 0.05 -0.03 -0.04 3.23 3.10 3hk0A1 TRP 211 HD1 -0.10 -0.00 -0.11 -0.04 7.22 6.97 3hk0A1 TRP 211 HE1 -0.15 0.02 -0.13 -0.04 10.20 9.90 3hk0A1 TRP 211 HE3 -0.19 -0.03 -0.30 -0.04 7.59 7.02 3hk0A1 TRP 211 HZ2 -0.89 0.02 -0.08 -0.04 7.44 6.45 3hk0A1 TRP 211 HZ3 -0.33 0.14 -0.28 -0.04 7.13 6.62 3hk0A1 TRP 211 HH2 -1.61 0.04 -0.24 -0.04 7.19 5.33 3hk0A1 SER 212 H 0.14 0.38 0.20 -0.55 8.46 8.64 3hk0A1 SER 212 HA 0.04 0.18 0.90 -0.75 4.49 4.85 3hk0A1 SER 212 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 3hk0A1 SER 212 HB3 0.01 0.10 0.10 -0.04 3.93 4.10 3hk0A1 GLN 213 H 0.02 0.14 0.14 -0.55 8.47 8.22 3hk0A1 GLN 213 HA 0.01 0.02 0.28 -0.75 4.36 3.92 3hk0A1 GLN 213 HB2 0.03 0.07 -0.07 -0.04 2.15 2.14 3hk0A1 GLN 213 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 3hk0A1 GLN 213 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 3hk0A1 GLN 213 HG3 0.01 0.07 0.00 -0.04 2.39 2.43 3hk0A1 GLN 213 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 3hk0A1 GLN 213 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 3hk0A1 GLN 214 H 0.03 0.03 -0.61 -0.55 8.47 7.37 3hk0A1 GLN 214 HA -0.00 0.07 0.73 -0.75 4.36 4.40 3hk0A1 GLN 214 HB2 0.04 0.00 -0.08 -0.04 2.15 2.07 3hk0A1 GLN 214 HB3 0.01 0.03 -0.10 -0.04 2.02 1.92 3hk0A1 GLN 214 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.24 3hk0A1 GLN 214 HG3 0.04 0.14 -0.16 -0.04 2.39 2.36 3hk0A1 GLN 214 HE21 -0.22 -0.01 -1.23 -0.04 6.97 5.47 3hk0A1 GLN 214 HE22 -0.25 -0.01 -0.53 -0.04 7.69 6.86 3hk0A1 SER 215 H -0.01 0.11 0.06 -0.55 8.46 8.07 3hk0A1 SER 215 HA -0.00 0.16 0.29 -0.75 4.49 4.17 3hk0A1 LEU 222 HA -0.20 0.01 0.18 -0.75 4.35 3.58 3hk0A1 LEU 222 HB2 0.16 0.05 0.03 -0.04 1.64 1.84 3hk0A1 LEU 222 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.70 3hk0A1 LEU 222 HG 0.71 -0.02 -0.30 -0.04 1.64 2.00 3hk0A1 LEU 222 HD13 0.65 -0.00 -0.04 -0.04 0.93 1.49 3hk0A1 LEU 222 HD23 0.45 0.01 -0.07 -0.04 0.89 1.24 3hk0A1 LEU 223 H 0.10 0.18 0.07 -0.55 8.37 8.17 3hk0A1 LEU 223 HA 0.42 0.10 0.54 -0.75 4.35 4.66 3hk0A1 LEU 223 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 3hk0A1 LEU 223 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 3hk0A1 LEU 223 HG -0.10 -0.01 -0.28 -0.04 1.64 1.20 3hk0A1 LEU 223 HD13 0.15 0.01 -0.01 -0.04 0.93 1.03 3hk0A1 LEU 223 HD23 -0.22 0.02 -0.02 -0.04 0.89 0.62 3hk0A1 GLN 224 H -0.04 0.16 -0.06 -0.55 8.47 7.98 3hk0A1 GLN 224 HA -0.06 0.07 0.29 -0.75 4.36 3.89 3hk0A1 GLN 224 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 3hk0A1 GLN 224 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 3hk0A1 GLN 224 HG2 -0.11 0.01 -0.22 -0.04 2.40 2.05 3hk0A1 GLN 224 HG3 -0.07 0.00 -0.00 -0.04 2.39 2.28 3hk0A1 GLN 224 HE21 -0.07 0.00 -0.02 -0.04 6.97 6.84 3hk0A1 GLN 224 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 3hk0A1 ASN 225 H -0.33 0.13 -0.36 -0.55 8.53 7.42 3hk0A1 ASN 225 HA -0.39 0.04 0.44 -0.75 4.76 4.09 3hk0A1 ASN 225 HB2 -1.55 0.09 0.03 -0.04 2.88 1.41 3hk0A1 ASN 225 HB3 -2.59 0.02 -0.09 -0.04 2.79 0.08 3hk0A1 ASN 225 HD21 -0.71 -0.01 -0.10 -0.04 7.03 6.17 3hk0A1 ASN 225 HD22 -1.71 0.04 -0.04 -0.04 7.74 5.99 3hk0A1 PHE 226 H 0.06 0.48 -0.17 -0.55 8.34 8.16 3hk0A1 PHE 226 HA 0.30 0.07 0.41 -0.75 4.62 4.64 3hk0A1 PHE 226 HB2 0.22 0.09 0.15 -0.04 3.15 3.58 3hk0A1 PHE 226 HB3 0.14 -0.05 -0.06 -0.04 3.06 3.05 3hk0A1 PHE 226 HD2 0.24 0.09 -0.07 -0.04 7.28 7.50 3hk0A1 PHE 226 HE2 -0.05 -0.00 -0.07 -0.04 7.38 7.22 3hk0A1 PHE 226 HZ -0.69 -0.02 -0.07 -0.04 7.32 6.50 3hk0A1 LEU 227 H 0.13 0.39 -0.35 -0.55 8.37 7.98 3hk0A1 LEU 227 HA 0.16 0.03 0.51 -0.75 4.35 4.30 3hk0A1 LEU 227 HB2 0.00 0.04 0.00 -0.04 1.64 1.64 3hk0A1 LEU 227 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 3hk0A1 LEU 227 HG 0.10 0.28 -0.05 -0.04 1.64 1.93 3hk0A1 LEU 227 HD13 -0.41 -0.03 -0.06 -0.04 0.93 0.38 3hk0A1 LEU 227 HD23 0.30 -0.03 -0.30 -0.04 0.89 0.82 3hk0A1 ASN 228 H 0.02 0.34 -0.33 -0.55 8.53 8.01 3hk0A1 ASN 228 HA 0.02 0.02 0.83 -0.75 4.76 4.87 3hk0A1 ASN 228 HB2 -0.05 0.04 0.10 -0.04 2.88 2.93 3hk0A1 ASN 228 HB3 -0.07 0.10 0.25 -0.04 2.79 3.03 3hk0A1 ASN 228 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 3hk0A1 ASN 228 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.61 3hk0A1 SER 229 H 0.04 0.15 0.17 -0.55 8.46 8.28 3hk0A1 SER 229 HA 0.08 0.23 0.32 -0.75 4.49 4.36 3hk0A1 SER 229 HB2 0.05 0.05 0.17 -0.04 3.95 4.19 3hk0A1 SER 229 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 3hk0A1 SER 230 H 0.02 -0.06 -0.50 -0.55 8.46 7.38 3hk0A1 SER 230 HA 0.03 0.20 0.80 -0.75 4.49 4.76 3hk0A1 SER 230 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.86 3hk0A1 SER 230 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 3hk0A1 SER 231 H 0.04 0.42 -0.15 -0.55 8.46 8.23 3hk0A1 SER 231 HA 0.04 -0.02 0.38 -0.75 4.49 4.14 3hk0A1 SER 231 HB2 0.11 -0.17 0.01 -0.04 3.95 3.86 3hk0A1 SER 231 HB3 -0.05 -0.05 0.19 -0.04 3.93 3.97 3hk0A1 SER 232 H 0.18 0.11 0.01 -0.55 8.46 8.21 3hk0A1 SER 232 HA 0.05 0.28 0.96 -0.75 4.49 5.03 3hk0A1 SER 232 HB2 0.06 -0.18 0.06 -0.04 3.95 3.84 3hk0A1 SER 232 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3hk0A1 PRO 233 HA -1.14 0.10 0.50 -0.51 4.44 3.39 3hk0A1 PRO 233 HB2 -0.46 0.02 -0.12 -0.04 2.28 1.68 3hk0A1 PRO 233 HB3 -0.64 0.03 -0.02 -0.04 2.02 1.34 3hk0A1 PRO 233 HG2 -0.08 -0.11 0.02 -0.04 2.03 1.82 3hk0A1 PRO 233 HG3 0.02 0.12 -0.03 -0.04 2.03 2.11 3hk0A1 PRO 233 HD2 0.04 0.15 0.11 -0.04 3.68 3.94 3hk0A1 PRO 233 HD3 0.19 0.17 -0.30 -0.04 3.65 3.67 3hk0A1 GLU 234 H -0.92 0.49 0.30 -0.55 8.60 7.91 3hk0A1 GLU 234 HA -0.26 0.30 0.90 -0.75 4.29 4.48 3hk0A1 GLU 234 HB2 -0.35 -0.12 -0.02 -0.04 2.09 1.56 3hk0A1 GLU 234 HB3 -0.21 -0.01 -0.05 -0.04 1.99 1.68 3hk0A1 GLU 234 HG2 -0.15 0.07 -0.17 -0.04 2.34 2.04 3hk0A1 GLU 234 HG3 -0.23 0.12 -0.42 -0.04 2.34 1.77 3hk0A1 ILE 235 H -0.25 0.53 0.25 -0.55 8.25 8.23 3hk0A1 ILE 235 HA -0.48 0.42 1.20 -0.75 4.18 4.57 3hk0A1 ILE 235 HB -0.37 -0.08 0.12 -0.04 1.89 1.52 3hk0A1 ILE 235 HG12 -0.49 -0.04 -0.07 -0.04 1.49 0.85 3hk0A1 ILE 235 HG13 -0.56 0.06 -0.23 -0.04 1.21 0.43 3hk0A1 ILE 235 HG23 -1.09 0.00 -0.10 -0.04 0.93 -0.30 3hk0A1 ILE 235 HD13 -0.27 0.01 -0.23 -0.04 0.88 0.35 3hk0A1 GLN 236 H -0.39 0.74 0.41 -0.55 8.47 8.68 3hk0A1 GLN 236 HA -0.17 0.40 1.07 -0.75 4.36 4.90 3hk0A1 GLN 236 HB2 -0.13 0.10 0.09 -0.04 2.15 2.18 3hk0A1 GLN 236 HB3 -0.13 -0.06 -0.04 -0.04 2.02 1.75 3hk0A1 GLN 236 HG2 0.06 -0.04 -0.10 -0.04 2.40 2.28 3hk0A1 GLN 236 HG3 -0.11 0.04 -0.13 -0.04 2.39 2.15 3hk0A1 GLN 236 HE21 -0.23 -0.04 -0.24 -0.04 6.97 6.42 3hk0A1 GLN 236 HE22 -0.13 0.11 -0.18 -0.04 7.69 7.46 3hk0A1 GLY 237 H -0.51 0.45 0.36 -0.55 8.43 8.18 3hk0A1 GLY 237 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 3hk0A1 GLY 237 HA3 0.23 0.12 0.65 -0.51 4.01 4.49 3hk0A1 PHE 238 H 0.26 0.09 0.19 -0.55 8.34 8.32 3hk0A1 PHE 238 HA 0.06 0.29 0.87 -0.75 4.62 5.09 3hk0A1 PHE 238 HB2 0.10 -0.06 0.14 -0.04 3.15 3.28 3hk0A1 PHE 238 HB3 0.03 0.01 -0.04 -0.04 3.06 3.02 3hk0A1 PHE 238 HD2 0.12 0.02 -0.18 -0.04 7.28 7.19 3hk0A1 PHE 238 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 3hk0A1 PHE 238 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.14 3hk0A1 LEU 239 H 0.10 0.70 0.44 -0.55 8.37 9.05 3hk0A1 LEU 239 HA 0.06 0.09 0.61 -0.75 4.35 4.35 3hk0A1 LEU 239 HB2 -0.20 0.03 -0.03 -0.04 1.64 1.40 3hk0A1 LEU 239 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.44 3hk0A1 LEU 239 HG -0.42 0.05 -0.48 -0.04 1.64 0.75 3hk0A1 LEU 239 HD13 -1.33 -0.01 -0.15 -0.04 0.93 -0.60 3hk0A1 LEU 239 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.48 3hk0A1 HIS 240 H 0.25 0.61 0.28 -0.55 8.41 9.00 3hk0A1 HIS 240 HA 0.17 0.10 0.70 -0.75 4.63 4.84 3hk0A1 HIS 240 HB2 0.02 -0.05 0.16 -0.04 3.26 3.34 3hk0A1 HIS 240 HB3 0.28 0.04 -0.10 -0.04 3.20 3.37 3hk0A1 HIS 240 HD2 0.05 0.01 -0.12 -0.04 6.97 6.87 3hk0A1 HIS 240 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.57 3hk0A1 VAL 241 H 0.24 0.60 0.26 -0.55 8.24 8.79 3hk0A1 VAL 241 HA 0.09 0.25 1.02 -0.75 4.13 4.74 3hk0A1 VAL 241 HB 0.02 0.02 0.15 -0.04 2.12 2.27 3hk0A1 VAL 241 HG13 -0.08 0.03 -0.13 -0.04 0.97 0.75 3hk0A1 VAL 241 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.76 3hk0A1 LYS 242 H -0.48 0.54 0.19 -0.55 8.42 8.12 3hk0A1 LYS 242 HA -0.97 0.13 0.71 -0.75 4.32 3.43 3hk0A1 LYS 242 HB2 -3.19 -0.09 -0.05 -0.04 1.87 -1.50 3hk0A1 LYS 242 HB3 -0.90 -0.12 0.10 -0.04 1.79 0.83 3hk0A1 LYS 242 HG2 -0.58 0.33 -0.04 -0.04 1.46 1.12 3hk0A1 LYS 242 HG3 -1.18 -0.06 -0.00 -0.04 1.46 0.18 3hk0A1 LYS 242 HD2 -0.35 0.02 -0.06 -0.04 1.69 1.25 3hk0A1 LYS 242 HD3 -0.61 -0.14 -0.06 -0.04 1.68 0.83 3hk0A1 LYS 242 HE2 -0.13 0.26 -0.13 -0.04 2.99 2.95 3hk0A1 LYS 242 HE3 0.10 -0.10 -0.11 -0.04 2.99 2.83 3hk0A1 GLU 243 H -0.36 0.55 0.33 -0.55 8.60 8.57 3hk0A1 GLU 243 HA -0.16 0.03 0.62 -0.75 4.29 4.04 3hk0A1 GLU 243 HB2 -0.13 0.11 0.17 -0.04 2.09 2.20 3hk0A1 GLU 243 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 3hk0A1 GLU 243 HG2 -0.08 -0.03 0.11 -0.04 2.34 2.30 3hk0A1 GLU 243 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.26 3hk0A1 LEU 244 H -0.12 0.08 0.20 -0.55 8.37 7.98 3hk0A1 LEU 244 HA -0.14 0.15 0.48 -0.75 4.35 4.09 3hk0A1 LEU 244 HB2 -0.08 -0.09 0.22 -0.04 1.64 1.65 3hk0A1 LEU 244 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 3hk0A1 LEU 244 HG -0.08 0.13 0.15 -0.04 1.64 1.80 3hk0A1 LEU 244 HD13 -0.11 0.05 -0.03 -0.04 0.93 0.80 3hk0A1 LEU 244 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.82 3hk0A1 GLY 245 H -0.10 0.23 0.25 -0.55 8.43 8.27 3hk0A1 GLY 245 HA2 -0.04 -0.11 0.34 -0.51 4.01 3.69 3hk0A1 GLY 245 HA3 -0.05 -0.02 0.30 -0.51 4.01 3.74 3hk0A1 LYS 246 H -0.10 0.53 -0.48 -0.55 8.42 7.82 3hk0A1 LYS 246 HA -0.03 0.12 0.91 -0.75 4.32 4.57 3hk0A1 LYS 246 HB2 -0.07 -0.01 -0.03 -0.04 1.87 1.71 3hk0A1 LYS 246 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 3hk0A1 LYS 246 HG2 -0.03 0.00 -0.12 -0.04 1.46 1.27 3hk0A1 LYS 246 HG3 -0.05 0.22 -0.22 -0.04 1.46 1.37 3hk0A1 LYS 246 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 3hk0A1 LYS 246 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 3hk0A1 LYS 246 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3hk0A1 LYS 246 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 3hk0A1 LYS 247 H 0.00 0.13 0.05 -0.55 8.42 8.05 3hk0A1 LYS 247 HA 0.02 0.21 0.58 -0.75 4.32 4.37 3hk0A1 SER 248 H -0.16 0.44 -0.41 -0.55 8.46 7.78 3hk0A1 SER 248 HA 0.14 0.17 0.96 -0.75 4.49 5.01 3hk0A1 SER 248 HB2 0.04 0.03 0.01 -0.04 3.95 3.99 3hk0A1 SER 248 HB3 0.01 -0.04 -0.18 -0.04 3.93 3.68 3hk0A1 TRP 249 H 0.35 0.16 0.16 -0.55 7.97 8.10 3hk0A1 TRP 249 HA 0.03 0.32 0.85 -0.75 4.62 5.06 3hk0A1 TRP 249 HB2 0.06 -0.01 0.01 -0.04 3.23 3.24 3hk0A1 TRP 249 HB3 0.10 -0.09 -0.12 -0.04 3.23 3.08 3hk0A1 TRP 249 HD1 0.02 0.02 -0.16 -0.04 7.22 7.06 3hk0A1 TRP 249 HE1 0.05 0.57 -0.28 -0.04 10.20 10.50 3hk0A1 TRP 249 HE3 0.07 -0.11 -0.65 -0.04 7.59 6.86 3hk0A1 TRP 249 HZ2 0.01 0.00 -0.21 -0.04 7.44 7.20 3hk0A1 TRP 249 HZ3 -0.01 0.04 -0.48 -0.04 7.13 6.63 3hk0A1 TRP 249 HH2 -0.07 -0.02 -0.26 -0.04 7.19 6.80 3hk0A1 LYS 250 H 0.25 0.55 0.27 -0.55 8.42 8.92 3hk0A1 LYS 250 HA 0.15 0.04 0.55 -0.75 4.32 4.30 3hk0A1 LYS 251 H 0.04 0.12 0.13 -0.55 8.42 8.16 3hk0A1 LYS 251 HA -0.13 0.12 0.66 -0.75 4.32 4.21 3hk0A1 LYS 251 HB2 -0.30 -0.02 0.09 -0.04 1.87 1.59 3hk0A1 LYS 251 HB3 -0.09 -0.00 0.11 -0.04 1.79 1.76 3hk0A1 LYS 251 HG2 -0.11 -0.01 -0.17 -0.04 1.46 1.12 3hk0A1 LYS 251 HG3 -0.26 0.02 -0.17 -0.04 1.46 1.01 3hk0A1 LYS 251 HD2 -0.29 -0.02 -0.11 -0.04 1.69 1.23 3hk0A1 LYS 251 HD3 -0.33 0.01 -0.04 -0.04 1.68 1.27 3hk0A1 LYS 251 HE2 -0.16 0.00 -0.04 -0.04 2.99 2.75 3hk0A1 LYS 251 HE3 -0.27 0.01 -0.05 -0.04 2.99 2.63 3hk0A1 LEU 252 H 0.08 0.66 0.44 -0.55 8.37 9.01 3hk0A1 LEU 252 HA 0.19 0.12 0.89 -0.75 4.35 4.79 3hk0A1 LEU 252 HB2 0.05 0.03 0.05 -0.04 1.64 1.72 3hk0A1 LEU 252 HB3 0.07 0.05 -0.00 -0.04 1.64 1.72 3hk0A1 LEU 252 HG 0.07 -0.01 -0.58 -0.04 1.64 1.07 3hk0A1 LEU 252 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 3hk0A1 LEU 252 HD23 0.07 0.02 0.03 -0.04 0.89 0.96 3hk0A1 TYR 253 H 0.22 0.23 0.19 -0.55 8.29 8.38 3hk0A1 TYR 253 HA -0.40 0.04 0.73 -0.75 4.56 4.18 3hk0A1 TYR 253 HB2 -0.32 0.01 0.12 -0.04 3.06 2.82 3hk0A1 TYR 253 HB3 -0.12 0.02 0.21 -0.04 2.98 3.04 3hk0A1 TYR 253 HD2 -0.91 -0.03 -0.21 -0.04 7.15 5.96 3hk0A1 TYR 253 HE2 -0.20 -0.01 -0.12 -0.04 6.85 6.48 3hk0A1 VAL 254 H -0.45 0.68 0.37 -0.55 8.24 8.29 3hk0A1 VAL 254 HA -0.08 0.19 0.91 -0.75 4.13 4.39 3hk0A1 VAL 254 HB -0.30 0.09 0.12 -0.04 2.12 2.00 3hk0A1 VAL 254 HG13 -0.27 0.01 -0.17 -0.04 0.97 0.50 3hk0A1 VAL 254 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 3hk0A1 CYS 255 H 0.03 0.85 0.29 -0.55 8.50 9.12 3hk0A1 CYS 255 HA 0.01 0.33 1.05 -0.75 4.58 5.22 3hk0A1 CYS 255 HB2 0.07 -0.07 -0.06 -0.04 2.97 2.87 3hk0A1 CYS 255 HB3 -0.01 0.02 -0.12 -0.04 2.97 2.82 3hk0A1 LEU 256 H 0.07 0.77 0.37 -0.55 8.37 9.04 3hk0A1 LEU 256 HA 0.11 0.15 0.98 -0.75 4.35 4.84 3hk0A1 LEU 256 HB2 0.22 0.01 0.10 -0.04 1.64 1.93 3hk0A1 LEU 256 HB3 -0.11 -0.09 0.05 -0.04 1.64 1.45 3hk0A1 LEU 256 HG -0.18 -0.04 -0.04 -0.04 1.64 1.35 3hk0A1 LEU 256 HD13 -0.64 -0.02 -0.14 -0.04 0.93 0.09 3hk0A1 LEU 256 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 3hk0A1 ARG 257 H 0.14 0.81 0.41 -0.55 8.46 9.27 3hk0A1 ARG 257 HA -0.03 0.31 0.53 -0.75 4.34 4.39 3hk0A1 ARG 257 HB2 0.22 -0.01 0.02 -0.04 1.90 2.08 3hk0A1 ARG 257 HB3 0.06 -0.16 0.14 -0.04 1.80 1.80 3hk0A1 ARG 257 HG2 -0.05 -0.07 0.00 -0.04 1.67 1.51 3hk0A1 ARG 257 HG3 -0.07 0.34 0.24 -0.04 1.67 2.13 3hk0A1 ARG 257 HD2 0.02 -0.06 -0.71 -0.04 3.22 2.42 3hk0A1 ARG 257 HD3 -0.14 -0.04 -0.19 -0.04 3.22 2.81 3hk0A1 ARG 258 H 0.02 0.25 0.15 -0.55 8.46 8.33 3hk0A1 ARG 258 HA 0.05 0.10 0.41 -0.75 4.34 4.14 3hk0A1 ARG 258 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 3hk0A1 ARG 258 HB3 0.05 0.02 0.09 -0.04 1.80 1.91 3hk0A1 ARG 258 HG2 0.05 0.01 0.08 -0.04 1.67 1.77 3hk0A1 ARG 258 HG3 0.03 -0.03 0.14 -0.04 1.67 1.77 3hk0A1 ARG 258 HD2 0.05 -0.01 0.07 -0.04 3.22 3.29 3hk0A1 ARG 258 HD3 0.05 -0.03 0.08 -0.04 3.22 3.29 3hk0A1 SER 259 H 0.10 0.03 -0.34 -0.55 8.46 7.70 3hk0A1 SER 259 HA 0.06 0.09 0.43 -0.75 4.49 4.31 3hk0A1 SER 259 HB2 0.13 -0.00 0.07 -0.04 3.95 4.10 3hk0A1 SER 259 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 3hk0A1 GLY 260 H 0.09 0.49 -0.30 -0.55 8.43 8.16 3hk0A1 GLY 260 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.72 3hk0A1 GLY 260 HA3 -0.28 0.11 0.67 -0.51 4.01 4.00 3hk0A1 LEU 261 H -0.17 0.68 0.33 -0.55 8.37 8.67 3hk0A1 LEU 261 HA 0.05 0.17 1.04 -0.75 4.35 4.85 3hk0A1 LEU 261 HB2 0.15 0.01 0.05 -0.04 1.64 1.80 3hk0A1 LEU 261 HB3 -0.01 -0.11 0.22 -0.04 1.64 1.70 3hk0A1 LEU 261 HG 0.00 0.12 -0.18 -0.04 1.64 1.54 3hk0A1 LEU 261 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.91 3hk0A1 LEU 261 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.75 3hk0A1 TYR 262 H 0.22 0.89 0.36 -0.55 8.29 9.22 3hk0A1 TYR 262 HA 0.00 0.20 1.09 -0.75 4.56 5.10 3hk0A1 TYR 262 HB2 0.00 -0.00 -0.04 -0.04 3.06 2.98 3hk0A1 TYR 262 HB3 0.01 0.01 -0.06 -0.04 2.98 2.90 3hk0A1 TYR 262 HD2 0.00 0.12 -0.37 -0.04 7.15 6.86 3hk0A1 TYR 262 HE2 -0.00 -0.04 -0.20 -0.04 6.85 6.57 3hk0A1 CYS 263 H 0.13 0.52 0.34 -0.55 8.50 8.94 3hk0A1 CYS 263 HA 0.05 0.18 0.83 -0.75 4.58 4.89 3hk0A1 CYS 263 HB2 0.04 0.03 0.05 -0.04 2.97 3.05 3hk0A1 CYS 263 HB3 0.01 -0.03 -0.07 -0.04 2.97 2.84 3hk0A1 SER 264 H 0.11 0.63 0.28 -0.55 8.46 8.93 3hk0A1 SER 264 HA 0.10 0.28 0.65 -0.75 4.49 4.77 3hk0A1 SER 264 HB2 0.19 0.00 -0.10 -0.04 3.95 4.01 3hk0A1 SER 264 HB3 0.14 0.03 0.07 -0.04 3.93 4.13 3hk0A1 THR 265 H 0.09 0.75 0.35 -0.55 8.28 8.92 3hk0A1 THR 265 HA 0.05 0.15 0.79 -0.75 4.39 4.63 3hk0A1 THR 265 HB 0.05 -0.06 0.16 -0.04 4.32 4.43 3hk0A1 THR 265 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 3hk0A1 LYS 266 H -0.01 0.16 -0.29 -0.55 8.42 7.73 3hk0A1 LYS 266 HA -0.07 0.12 0.64 -0.75 4.32 4.27 3hk0A1 LYS 266 HB2 -0.25 0.10 -0.19 -0.04 1.87 1.50 3hk0A1 LYS 266 HB3 -0.52 -0.07 0.13 -0.04 1.79 1.29 3hk0A1 LYS 266 HG2 -0.18 -0.06 -0.10 -0.04 1.46 1.09 3hk0A1 LYS 266 HG3 -0.14 0.06 0.05 -0.04 1.46 1.40 3hk0A1 LYS 266 HD2 -0.41 0.04 -0.02 -0.04 1.69 1.26 3hk0A1 LYS 266 HD3 -0.54 -0.07 -0.01 -0.04 1.68 1.02 3hk0A1 LYS 266 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 3hk0A1 LYS 266 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.90 3hk0A1 GLY 267 H -0.01 0.21 0.00 -0.55 8.43 8.09 3hk0A1 GLY 267 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 3hk0A1 GLY 267 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 3hk0A1 THR 268 H -0.16 0.12 0.19 -0.55 8.28 7.88 3hk0A1 THR 268 HA -0.78 0.21 0.79 -0.75 4.39 3.86 3hk0A1 THR 268 HB -1.11 0.03 0.14 -0.04 4.32 3.34 3hk0A1 THR 268 HG23 -0.47 -0.01 -0.11 -0.04 1.22 0.59 3hk0A1 SER 269 H -0.12 0.51 -0.03 -0.55 8.46 8.28 3hk0A1 SER 269 HA -0.04 0.02 0.59 -0.75 4.49 4.31 3hk0A1 SER 269 HB2 -0.10 0.00 0.13 -0.04 3.95 3.93 3hk0A1 SER 269 HB3 -0.13 0.12 0.19 -0.04 3.93 4.07 3hk0A1 ALA 270 H 0.02 0.17 0.13 -0.55 8.40 8.17 3hk0A1 ALA 270 HA 0.06 0.21 0.52 -0.75 4.34 4.37 3hk0A1 ALA 270 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 3hk0A1 ALA 271 H 0.10 -0.03 -0.46 -0.55 8.40 7.47 3hk0A1 ALA 271 HA -0.03 0.14 0.41 -0.75 4.34 4.11 3hk0A1 ALA 271 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 3hk0A1 PRO 272 HA -0.13 0.15 0.38 -0.51 4.44 4.33 3hk0A1 PRO 272 HB2 -0.08 -0.02 0.07 -0.04 2.28 2.21 3hk0A1 PRO 272 HB3 -0.09 0.07 0.07 -0.04 2.02 2.04 3hk0A1 PRO 272 HG2 -0.06 0.03 0.09 -0.04 2.03 2.04 3hk0A1 PRO 272 HG3 -0.09 0.10 0.09 -0.04 2.03 2.09 3hk0A1 PRO 272 HD2 -0.07 0.04 0.19 -0.04 3.68 3.79 3hk0A1 PRO 272 HD3 -0.06 0.19 0.22 -0.04 3.65 3.96 3hk0A1 ARG 273 H -0.16 0.08 -0.18 -0.55 8.46 7.65 3hk0A1 ARG 273 HA -0.10 0.12 0.36 -0.75 4.34 3.98 3hk0A1 ARG 273 HB2 -0.19 0.04 0.06 -0.04 1.90 1.77 3hk0A1 ARG 273 HB3 -0.16 -0.01 0.06 -0.04 1.80 1.65 3hk0A1 ARG 273 HG2 -0.32 -0.04 -0.04 -0.04 1.67 1.23 3hk0A1 ARG 273 HG3 -0.90 0.00 -0.25 -0.04 1.67 0.48 3hk0A1 ARG 273 HD2 -0.73 -0.02 -0.11 -0.04 3.22 2.32 3hk0A1 ARG 273 HD3 -0.33 0.04 -0.12 -0.04 3.22 2.77 3hk0A1 HIS 274 H -0.11 0.33 -0.72 -0.55 8.41 7.36 3hk0A1 HIS 274 HA 0.01 0.18 0.80 -0.75 4.63 4.87 3hk0A1 HIS 274 HB2 -0.01 0.07 -0.08 -0.04 3.26 3.21 3hk0A1 HIS 274 HB3 0.01 -0.16 0.14 -0.04 3.20 3.14 3hk0A1 HIS 274 HD2 0.00 0.12 -0.14 -0.04 6.97 6.90 3hk0A1 HIS 274 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 3hk0A1 LEU 275 H 0.00 0.47 -0.19 -0.55 8.37 8.10 3hk0A1 LEU 275 HA 0.08 0.21 0.87 -0.75 4.35 4.76 3hk0A1 LEU 275 HB2 -0.15 0.03 0.06 -0.04 1.64 1.54 3hk0A1 LEU 275 HB3 -0.10 -0.05 -0.16 -0.04 1.64 1.29 3hk0A1 LEU 275 HG -0.04 0.17 -0.49 -0.04 1.64 1.23 3hk0A1 LEU 275 HD13 -0.32 -0.01 -0.20 -0.04 0.93 0.36 3hk0A1 LEU 275 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.59 3hk0A1 GLN 276 H 0.13 0.65 0.28 -0.55 8.47 8.98 3hk0A1 GLN 276 HA 0.10 0.11 0.83 -0.75 4.36 4.64 3hk0A1 GLN 276 HB2 0.07 0.00 -0.03 -0.04 2.15 2.14 3hk0A1 GLN 276 HB3 0.06 -0.02 0.08 -0.04 2.02 2.10 3hk0A1 GLN 276 HG2 0.03 0.13 -0.14 -0.04 2.40 2.37 3hk0A1 GLN 276 HG3 0.04 -0.03 0.03 -0.04 2.39 2.39 3hk0A1 GLN 276 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 3hk0A1 GLN 276 HE22 0.00 0.07 -0.07 -0.04 7.69 7.66 3hk0A1 LEU 277 H 0.10 0.14 0.09 -0.55 8.37 8.15 3hk0A1 LEU 277 HA -0.26 0.07 0.50 -0.75 4.35 3.90 3hk0A1 LEU 277 HB2 0.01 -0.00 0.01 -0.04 1.64 1.62 3hk0A1 LEU 277 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 3hk0A1 LEU 277 HG -0.16 0.01 -0.43 -0.04 1.64 1.03 3hk0A1 LEU 277 HD13 -0.54 0.03 -0.14 -0.04 0.93 0.24 3hk0A1 LEU 277 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3hk0A1 LEU 278 H -0.19 0.72 0.47 -0.55 8.37 8.83 3hk0A1 LEU 278 HA -0.06 0.14 0.87 -0.75 4.35 4.55 3hk0A1 LEU 278 HB2 -0.07 0.08 0.08 -0.04 1.64 1.68 3hk0A1 LEU 278 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.48 3hk0A1 LEU 278 HG -0.01 0.01 -0.13 -0.04 1.64 1.46 3hk0A1 LEU 278 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.68 3hk0A1 LEU 278 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 3hk0A1 ALA 279 H -0.14 0.33 0.31 -0.55 8.40 8.36 3hk0A1 ALA 279 HA -0.07 0.16 0.93 -0.75 4.34 4.60 3hk0A1 ALA 279 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 3hk0A1 ASP 280 H -0.06 0.15 0.12 -0.55 8.40 8.06 3hk0A1 ASP 280 HA -0.06 0.14 0.70 -0.75 4.63 4.66 3hk0A1 ASP 280 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 3hk0A1 ASP 280 HB3 -0.03 0.06 0.03 -0.04 2.70 2.72 3hk0A1 LEU 281 H -0.00 0.12 0.09 -0.55 8.37 8.04 3hk0A1 LEU 281 HA 0.02 0.24 0.81 -0.75 4.35 4.67 3hk0A1 LEU 281 HB2 0.04 0.09 -0.03 -0.04 1.64 1.70 3hk0A1 LEU 281 HB3 0.07 -0.02 -0.00 -0.04 1.64 1.65 3hk0A1 LEU 281 HG 0.04 -0.05 -0.16 -0.04 1.64 1.43 3hk0A1 LEU 281 HD13 0.14 0.02 -0.11 -0.04 0.93 0.95 3hk0A1 LEU 281 HD23 0.14 0.01 -0.35 -0.04 0.89 0.65 3hk0A1 GLU 282 H 0.01 -0.04 0.04 -0.55 8.60 8.06 3hk0A1 GLU 282 HA 0.01 0.05 0.46 -0.75 4.29 4.05 3hk0A1 GLU 282 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 3hk0A1 GLU 282 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 3hk0A1 GLU 282 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 3hk0A1 GLU 282 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 3hk0A1 ASP 283 H 0.01 0.12 0.21 -0.55 8.40 8.18 3hk0A1 ASP 283 HA 0.02 0.03 0.39 -0.75 4.63 4.32 3hk0A1 ASP 283 HB2 0.02 -0.05 -0.10 -0.04 2.71 2.53 3hk0A1 ASP 283 HB3 0.01 0.07 0.09 -0.04 2.70 2.83 3hk0A1 SER 284 H 0.01 0.27 0.02 -0.55 8.46 8.22 3hk0A1 SER 284 HA 0.05 0.01 0.65 -0.75 4.49 4.45 3hk0A1 SER 284 HB2 0.02 0.00 -0.13 -0.04 3.95 3.80 3hk0A1 SER 284 HB3 0.01 -0.11 -0.01 -0.04 3.93 3.78 3hk0A1 ASN 285 H 0.14 0.63 0.27 -0.55 8.53 9.03 3hk0A1 ASN 285 HA 0.01 0.11 0.77 -0.75 4.76 4.89 3hk0A1 ASN 285 HB2 0.21 0.03 -0.05 -0.04 2.88 3.04 3hk0A1 ASN 285 HB3 -0.23 0.05 -0.02 -0.04 2.79 2.54 3hk0A1 ASN 285 HD21 0.12 -0.04 -0.13 -0.04 7.03 6.93 3hk0A1 ASN 285 HD22 0.14 -0.00 -0.28 -0.04 7.74 7.56 3hk0A1 ILE 286 H -0.08 0.11 0.15 -0.55 8.25 7.89 3hk0A1 ILE 286 HA -0.12 0.28 0.99 -0.75 4.18 4.57 3hk0A1 ILE 286 HB -0.35 0.00 0.03 -0.04 1.89 1.53 3hk0A1 ILE 286 HG12 -0.08 -0.06 -0.07 -0.04 1.49 1.24 3hk0A1 ILE 286 HG13 -0.09 0.04 -0.15 -0.04 1.21 0.97 3hk0A1 ILE 286 HG23 0.05 -0.00 0.06 -0.04 0.93 1.00 3hk0A1 ILE 286 HD13 -0.82 0.04 -0.22 -0.04 0.88 -0.16 3hk0A1 PHE 287 H 0.13 0.81 0.44 -0.55 8.34 9.17 3hk0A1 PHE 287 HA 0.02 0.18 1.05 -0.75 4.62 5.12 3hk0A1 PHE 287 HB2 -0.04 0.01 0.05 -0.04 3.15 3.13 3hk0A1 PHE 287 HB3 0.01 0.01 0.01 -0.04 3.06 3.05 3hk0A1 PHE 287 HD2 0.02 0.01 -0.29 -0.04 7.28 6.99 3hk0A1 PHE 287 HE2 0.11 0.04 -0.13 -0.04 7.38 7.36 3hk0A1 PHE 287 HZ 0.12 0.03 -0.14 -0.04 7.32 7.29 3hk0A1 SER 288 H 0.12 0.56 0.40 -0.55 8.46 8.99 3hk0A1 SER 288 HA 0.09 0.11 0.86 -0.75 4.49 4.80 3hk0A1 SER 288 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 3hk0A1 SER 288 HB3 0.10 0.01 0.10 -0.04 3.93 4.10 3hk0A1 LEU 289 H 0.07 0.71 0.22 -0.55 8.37 8.82 3hk0A1 LEU 289 HA 0.06 0.21 0.75 -0.75 4.35 4.61 3hk0A1 LEU 289 HB2 0.05 0.02 -0.28 -0.04 1.64 1.39 3hk0A1 LEU 289 HB3 0.06 -0.04 0.14 -0.04 1.64 1.75 3hk0A1 LEU 289 HG 0.11 -0.33 -0.07 -0.04 1.64 1.31 3hk0A1 LEU 289 HD13 0.02 0.10 -0.02 -0.04 0.93 0.98 3hk0A1 LEU 289 HD23 0.13 0.02 -0.04 -0.04 0.89 0.95 3hk0A1 ILE 290 H 0.06 0.35 0.07 -0.55 8.25 8.18 3hk0A1 ILE 290 HA 0.05 0.16 0.67 -0.75 4.18 4.31 3hk0A1 ILE 290 HB 0.09 0.01 -0.15 -0.04 1.89 1.80 3hk0A1 ILE 290 HG12 0.01 -0.02 -0.45 -0.04 1.49 0.99 3hk0A1 ILE 290 HG13 0.02 0.07 -0.48 -0.04 1.21 0.77 3hk0A1 ILE 290 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.83 3hk0A1 ILE 290 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.55 3hk0A1 ALA 291 H 0.08 0.37 0.09 -0.55 8.40 8.39 3hk0A1 ALA 291 HA 0.04 0.07 0.43 -0.75 4.34 4.12 3hk0A1 ALA 291 HB3 0.12 -0.01 0.09 -0.04 1.41 1.57 3hk0A1 GLY 292 H 0.13 0.10 -0.20 -0.55 8.43 7.92 3hk0A1 GLY 292 HA2 0.04 0.08 0.17 -0.51 4.01 3.79 3hk0A1 GLY 292 HA3 0.00 0.07 0.17 -0.51 4.01 3.75 3hk0A1 ARG 293 H -0.03 0.18 0.13 -0.55 8.46 8.19 3hk0A1 ARG 293 HA -0.06 0.13 0.28 -0.75 4.34 3.93 3hk0A1 ARG 293 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 3hk0A1 ARG 293 HB3 -0.06 0.08 -0.01 -0.04 1.80 1.76 3hk0A1 ARG 293 HG2 -0.07 -0.08 0.06 -0.04 1.67 1.53 3hk0A1 ARG 293 HG3 -0.06 -0.00 -0.00 -0.04 1.67 1.56 3hk0A1 ARG 293 HD2 -0.14 0.21 -0.30 -0.04 3.22 2.95 3hk0A1 ARG 293 HD3 -0.12 -0.13 -0.29 -0.04 3.22 2.63 3hk0A1 LYS 294 H -0.01 0.22 -0.08 -0.55 8.42 8.00 3hk0A1 LYS 294 HA -0.02 0.10 0.27 -0.75 4.32 3.92 3hk0A1 GLN 295 H -0.02 0.13 -0.32 -0.55 8.47 7.71 3hk0A1 GLN 295 HA -0.16 0.12 0.28 -0.75 4.36 3.84 3hk0A1 GLN 295 HB2 -0.14 -0.03 -0.02 -0.04 2.15 1.93 3hk0A1 GLN 295 HB3 -0.23 -0.04 -0.08 -0.04 2.02 1.63 3hk0A1 GLN 295 HG2 -1.21 0.03 -0.20 -0.04 2.40 0.97 3hk0A1 GLN 295 HG3 -0.35 -0.01 -0.01 -0.04 2.39 1.98 3hk0A1 GLN 295 HE21 -0.07 0.08 -0.37 -0.04 6.97 6.57 3hk0A1 GLN 295 HE22 -0.42 -0.06 -0.10 -0.04 7.69 7.08 3hk0A1 TYR 296 H 0.14 0.24 -0.17 -0.55 8.29 7.95 3hk0A1 TYR 296 HA 0.11 0.25 0.81 -0.75 4.56 4.97 3hk0A1 TYR 296 HB2 0.28 -0.01 -0.05 -0.04 3.06 3.24 3hk0A1 TYR 296 HB3 0.30 0.02 0.02 -0.04 2.98 3.28 3hk0A1 TYR 296 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.01 3hk0A1 TYR 296 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3hk0A1 ASN 297 H 0.11 0.21 -0.38 -0.55 8.53 7.91 3hk0A1 ASN 297 HA 0.04 0.19 0.28 -0.75 4.76 4.52 3hk0A1 ASN 297 HB2 0.12 -0.03 -0.09 -0.04 2.88 2.84 3hk0A1 ASN 297 HB3 0.28 0.15 0.15 -0.04 2.79 3.33 3hk0A1 ASN 297 HD21 0.06 -0.08 0.03 -0.04 7.03 7.00 3hk0A1 ASN 297 HD22 0.13 0.11 0.08 -0.04 7.74 8.02 3hk0A1 ALA 298 H 0.03 0.11 -0.24 -0.55 8.40 7.76 3hk0A1 ALA 298 HA -1.15 0.12 0.15 -0.75 4.34 2.71 3hk0A1 ALA 298 HB3 -0.17 -0.04 -0.26 -0.04 1.41 0.90 3hk0A1 PRO 299 HA -0.41 0.11 0.30 -0.51 4.44 3.94 3hk0A1 PRO 299 HB2 -1.05 -0.02 -0.11 -0.04 2.28 1.06 3hk0A1 PRO 299 HB3 -0.62 0.02 0.03 -0.04 2.02 1.41 3hk0A1 PRO 299 HG2 -0.85 -0.05 -0.04 -0.04 2.03 1.05 3hk0A1 PRO 299 HG3 -0.84 0.10 0.00 -0.04 2.03 1.25 3hk0A1 PRO 299 HD2 -1.43 0.01 0.03 -0.04 3.68 2.25 3hk0A1 PRO 299 HD3 -3.13 0.21 0.08 -0.04 3.65 0.77 3hk0A1 THR 300 H -0.45 0.14 -0.24 -0.55 8.28 7.17 3hk0A1 THR 300 HA -0.17 0.24 0.73 -0.75 4.39 4.44 3hk0A1 THR 300 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 3hk0A1 THR 300 HG23 -0.17 0.01 -0.28 -0.04 1.22 0.74 3hk0A1 ASP 301 H -0.23 0.19 0.08 -0.55 8.40 7.89 3hk0A1 ASP 301 HA -0.20 0.12 0.57 -0.75 4.63 4.37 3hk0A1 ASP 301 HB2 -0.54 -0.02 0.10 -0.04 2.71 2.21 3hk0A1 ASP 301 HB3 -0.47 0.02 0.04 -0.04 2.70 2.24 3hk0A1 HIS 302 H -0.10 0.10 -0.49 -0.55 8.41 7.38 3hk0A1 HIS 302 HA 0.02 0.21 0.46 -0.75 4.63 4.57 3hk0A1 HIS 302 HB2 0.02 0.17 -0.04 -0.04 3.26 3.37 3hk0A1 HIS 302 HB3 0.04 0.01 -0.09 -0.04 3.20 3.12 3hk0A1 HIS 302 HD2 -0.02 0.16 -0.21 -0.04 6.97 6.86 3hk0A1 HIS 302 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 3hk0A1 GLY 303 H 0.01 0.35 -0.06 -0.55 8.43 8.18 3hk0A1 GLY 303 HA2 0.06 0.24 0.95 -0.51 4.01 4.74 3hk0A1 GLY 303 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 3hk0A1 LEU 304 H 0.07 0.55 0.41 -0.55 8.37 8.84 3hk0A1 LEU 304 HA 0.07 0.13 0.87 -0.75 4.35 4.66 3hk0A1 LEU 304 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 3hk0A1 LEU 304 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 3hk0A1 LEU 304 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 3hk0A1 LEU 304 HD13 0.20 -0.00 -0.15 -0.04 0.93 0.94 3hk0A1 LEU 304 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 3hk0A1 CYS 305 H 0.02 0.56 0.34 -0.55 8.50 8.87 3hk0A1 CYS 305 HA -0.08 0.30 0.89 -0.75 4.58 4.94 3hk0A1 CYS 305 HB2 -0.09 0.02 -0.24 -0.04 2.97 2.62 3hk0A1 CYS 305 HB3 -0.01 -0.06 -0.12 -0.04 2.97 2.74 3hk0A1 ILE 306 H -0.13 0.45 0.22 -0.55 8.25 8.24 3hk0A1 ILE 306 HA -0.11 0.18 0.91 -0.75 4.18 4.41 3hk0A1 ILE 306 HB -0.10 0.00 0.21 -0.04 1.89 1.96 3hk0A1 ILE 306 HG12 -0.61 -0.01 -0.07 -0.04 1.49 0.76 3hk0A1 ILE 306 HG13 -0.30 -0.07 -0.03 -0.04 1.21 0.77 3hk0A1 ILE 306 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 3hk0A1 ILE 306 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 3hk0A1 LYS 307 H 0.13 0.53 0.18 -0.55 8.42 8.70 3hk0A1 LYS 307 HA -0.11 0.17 0.85 -0.75 4.32 4.48 3hk0A1 LYS 307 HB2 -0.34 -0.06 -0.08 -0.04 1.87 1.35 3hk0A1 LYS 307 HB3 -0.14 -0.02 0.06 -0.04 1.79 1.65 3hk0A1 LYS 307 HG2 -0.15 0.25 -0.36 -0.04 1.46 1.17 3hk0A1 LYS 307 HG3 -0.29 -0.06 -0.09 -0.04 1.46 0.98 3hk0A1 LYS 307 HD2 -0.78 -0.09 -0.14 -0.04 1.69 0.64 3hk0A1 LYS 307 HD3 -0.62 -0.08 -0.15 -0.04 1.68 0.79 3hk0A1 LYS 307 HE2 -0.14 0.13 -0.14 -0.04 2.99 2.79 3hk0A1 LYS 307 HE3 -0.31 -0.01 -0.13 -0.04 2.99 2.50 3hk0A1 PRO 308 HA -0.00 0.16 0.73 -0.51 4.44 4.82 3hk0A1 PRO 308 HB2 -0.04 -0.14 0.05 -0.04 2.28 2.11 3hk0A1 PRO 308 HB3 -0.02 0.08 0.11 -0.04 2.02 2.14 3hk0A1 PRO 308 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 3hk0A1 PRO 308 HG3 -0.04 0.09 0.06 -0.04 2.03 2.09 3hk0A1 PRO 308 HD2 -0.09 0.02 0.19 -0.04 3.68 3.76 3hk0A1 PRO 308 HD3 -0.07 0.34 0.24 -0.04 3.65 4.12 3hk0A1 ASN 309 H 0.02 0.72 0.40 -0.55 8.53 9.12 3hk0A1 ASN 309 HA 0.04 0.08 0.23 -0.75 4.76 4.36 3hk0A1 ASN 309 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 3hk0A1 ASN 309 HB3 0.05 0.01 -0.01 -0.04 2.79 2.79 3hk0A1 ASN 309 HD21 0.06 -0.03 -0.17 -0.04 7.03 6.85 3hk0A1 ASN 309 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 3hk0A1 LYS 310 H -0.01 0.06 -0.24 -0.55 8.42 7.68 3hk0A1 LYS 310 HA -0.00 0.08 0.32 -0.75 4.32 3.97 3hk0A1 VAL 311 H -0.05 0.39 -0.40 -0.55 8.24 7.62 3hk0A1 VAL 311 HA -0.05 -0.15 0.39 -0.75 4.13 3.56 3hk0A1 VAL 311 HB -0.13 0.24 0.04 -0.04 2.12 2.24 3hk0A1 VAL 311 HG13 -0.15 -0.04 -0.26 -0.04 0.97 0.48 3hk0A1 VAL 311 HG23 -0.08 -0.04 -0.03 -0.04 0.95 0.76 3hk0A1 ARG 312 H -0.04 -0.15 0.19 -0.55 8.46 7.92 3hk0A1 ARG 312 HA -0.03 0.33 0.88 -0.75 4.34 4.76 3hk0A1 ARG 312 HB2 -0.00 -0.17 0.18 -0.04 1.90 1.86 3hk0A1 ARG 312 HB3 0.01 -0.07 -0.00 -0.04 1.80 1.70 3hk0A1 ARG 312 HG2 -0.01 0.20 -0.19 -0.04 1.67 1.62 3hk0A1 ARG 312 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.53 3hk0A1 ARG 312 HD2 0.01 -0.06 -0.29 -0.04 3.22 2.84 3hk0A1 ARG 312 HD3 -0.01 0.18 -0.17 -0.04 3.22 3.18 3hk0A1 ASN 313 H 0.01 -0.03 0.21 -0.55 8.53 8.17 3hk0A1 ASN 313 HA 0.22 0.23 0.87 -0.75 4.76 5.33 3hk0A1 ASN 313 HB2 0.02 -0.00 0.05 -0.04 2.88 2.91 3hk0A1 ASN 313 HB3 0.06 0.03 0.05 -0.04 2.79 2.89 3hk0A1 ASN 313 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 3hk0A1 ASN 313 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 3hk0A1 GLU 314 H -0.02 -0.07 0.11 -0.55 8.60 8.08 3hk0A1 GLU 314 HA -0.01 0.11 0.56 -0.75 4.29 4.19 3hk0A1 GLU 314 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 3hk0A1 GLU 314 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.93 3hk0A1 GLU 314 HG2 -0.01 -0.10 0.07 -0.04 2.34 2.25 3hk0A1 GLU 314 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 3hk0A1 THR 315 H -0.01 0.20 0.23 -0.55 8.28 8.15 3hk0A1 THR 315 HA -0.05 0.19 0.61 -0.75 4.39 4.38 3hk0A1 THR 315 HB 0.14 0.05 0.06 -0.04 4.32 4.53 3hk0A1 THR 315 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 3hk0A1 LYS 316 H -0.03 0.02 -0.05 -0.55 8.42 7.80 3hk0A1 LYS 316 HA -0.04 0.04 0.34 -0.75 4.32 3.90 3hk0A1 GLU 317 H -0.06 0.07 -0.42 -0.55 8.60 7.64 3hk0A1 GLU 317 HA -0.07 0.20 0.78 -0.75 4.29 4.45 3hk0A1 GLU 317 HB2 -0.06 -0.03 0.01 -0.04 2.09 1.97 3hk0A1 GLU 317 HB3 -0.06 0.04 0.16 -0.04 1.99 2.08 3hk0A1 GLU 317 HG2 -0.05 0.06 -0.00 -0.04 2.34 2.31 3hk0A1 GLU 317 HG3 -0.04 -0.09 -0.16 -0.04 2.34 2.01 3hk0A1 LEU 318 H -0.11 0.55 -0.23 -0.55 8.37 8.03 3hk0A1 LEU 318 HA -0.14 0.10 0.68 -0.75 4.35 4.24 3hk0A1 LEU 318 HB2 -0.15 0.33 0.21 -0.04 1.64 1.99 3hk0A1 LEU 318 HB3 -0.24 -0.06 -0.12 -0.04 1.64 1.17 3hk0A1 LEU 318 HG -0.22 -0.03 -0.12 -0.04 1.64 1.24 3hk0A1 LEU 318 HD13 -0.19 0.01 -0.08 -0.04 0.93 0.64 3hk0A1 LEU 318 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.63 3hk0A1 ARG 319 H -0.13 0.41 0.20 -0.55 8.46 8.38 3hk0A1 ARG 319 HA -0.17 0.19 0.86 -0.75 4.34 4.47 3hk0A1 ARG 319 HB2 -0.10 0.15 0.26 -0.04 1.90 2.17 3hk0A1 ARG 319 HB3 -0.10 -0.12 0.11 -0.04 1.80 1.65 3hk0A1 ARG 319 HG2 -0.11 0.05 -0.06 -0.04 1.67 1.52 3hk0A1 ARG 319 HG3 -0.08 -0.01 -0.07 -0.04 1.67 1.47 3hk0A1 ARG 319 HD2 -0.08 -0.07 -0.13 -0.04 3.22 2.89 3hk0A1 ARG 319 HD3 -0.09 -0.06 -0.10 -0.04 3.22 2.93 3hk0A1 LEU 320 H -0.28 0.27 0.04 -0.55 8.37 7.85 3hk0A1 LEU 320 HA -0.10 0.20 0.91 -0.75 4.35 4.60 3hk0A1 LEU 320 HB2 -0.47 0.04 0.06 -0.04 1.64 1.22 3hk0A1 LEU 320 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 3hk0A1 LEU 320 HG -0.18 0.03 -0.06 -0.04 1.64 1.39 3hk0A1 LEU 320 HD13 -0.43 0.01 -0.29 -0.04 0.93 0.18 3hk0A1 LEU 320 HD23 -0.62 0.00 -0.09 -0.04 0.89 0.14 3hk0A1 LEU 321 H 0.07 0.71 0.44 -0.55 8.37 9.05 3hk0A1 LEU 321 HA 0.22 0.38 0.99 -0.75 4.35 5.17 3hk0A1 LEU 321 HB2 -0.02 -0.12 -0.01 -0.04 1.64 1.45 3hk0A1 LEU 321 HB3 -0.09 -0.02 0.00 -0.04 1.64 1.50 3hk0A1 LEU 321 HG -0.06 0.01 -0.46 -0.04 1.64 1.09 3hk0A1 LEU 321 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3hk0A1 LEU 321 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.67 3hk0A1 CYS 322 H 0.22 0.61 0.27 -0.55 8.50 9.05 3hk0A1 CYS 322 HA 0.05 0.18 0.90 -0.75 4.58 4.96 3hk0A1 CYS 322 HB2 -0.18 0.01 0.01 -0.04 2.97 2.77 3hk0A1 CYS 322 HB3 -0.18 -0.01 -0.12 -0.04 2.97 2.62 3hk0A1 ALA 323 H 0.10 0.67 0.22 -0.55 8.40 8.84 3hk0A1 ALA 323 HA 0.12 0.16 0.75 -0.75 4.34 4.62 3hk0A1 ALA 323 HB3 0.15 -0.00 0.05 -0.04 1.41 1.57 3hk0A1 GLU 324 H 0.12 0.17 0.18 -0.55 8.60 8.52 3hk0A1 GLU 324 HA 0.10 0.15 0.45 -0.75 4.29 4.23 3hk0A1 GLU 324 HB2 0.10 0.03 0.15 -0.04 2.09 2.32 3hk0A1 GLU 324 HB3 0.05 -0.02 0.00 -0.04 1.99 1.99 3hk0A1 GLU 324 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 3hk0A1 GLU 324 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 3hk0A1 ASP 325 H -0.05 0.13 -0.10 -0.55 8.40 7.83 3hk0A1 ASP 325 HA -0.67 0.21 0.63 -0.75 4.63 4.04 3hk0A1 ASP 325 HB2 -0.18 -0.08 0.13 -0.04 2.71 2.54 3hk0A1 ASP 325 HB3 -0.10 0.22 -0.13 -0.04 2.70 2.65 3hk0A1 GLU 326 H -0.46 0.22 0.14 -0.55 8.60 7.95 3hk0A1 GLU 326 HA -0.05 0.13 0.38 -0.75 4.29 4.00 3hk0A1 GLU 326 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 3hk0A1 GLU 326 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.03 3hk0A1 GLU 326 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 3hk0A1 GLU 326 HG3 0.05 -0.04 -0.09 -0.04 2.34 2.22 3hk0A1 GLN 327 H -0.08 0.12 -0.01 -0.55 8.47 7.95 3hk0A1 GLN 327 HA -0.06 0.09 0.34 -0.75 4.36 3.98 3hk0A1 THR 328 H -0.02 0.02 -0.32 -0.55 8.28 7.41 3hk0A1 THR 328 HA 0.07 0.11 0.43 -0.75 4.39 4.24 3hk0A1 THR 328 HB 0.12 -0.05 0.09 -0.04 4.32 4.44 3hk0A1 THR 328 HG23 0.34 0.03 0.04 -0.04 1.22 1.59 3hk0A1 ARG 329 H 0.08 0.36 -0.16 -0.55 8.46 8.19 3hk0A1 ARG 329 HA 0.28 0.04 0.50 -0.75 4.34 4.41 3hk0A1 ARG 329 HB2 0.17 0.04 0.08 -0.04 1.90 2.14 3hk0A1 ARG 329 HB3 0.13 0.08 0.17 -0.04 1.80 2.15 3hk0A1 ARG 329 HG2 0.15 -0.02 -0.28 -0.04 1.67 1.47 3hk0A1 ARG 329 HG3 0.18 -0.05 -0.11 -0.04 1.67 1.64 3hk0A1 ARG 329 HD2 0.12 0.12 -0.24 -0.04 3.22 3.17 3hk0A1 ARG 329 HD3 0.14 0.02 -0.65 -0.04 3.22 2.70 3hk0A1 THR 330 H 0.09 0.58 0.02 -0.55 8.28 8.42 3hk0A1 THR 330 HA 0.13 -0.00 0.38 -0.75 4.39 4.14 3hk0A1 THR 330 HB 0.00 0.12 0.08 -0.04 4.32 4.48 3hk0A1 THR 330 HG23 0.15 -0.02 -0.03 -0.04 1.22 1.28 3hk0A1 SER 331 H 0.03 0.52 -0.25 -0.55 8.46 8.21 3hk0A1 SER 331 HA 0.00 -0.00 0.36 -0.75 4.49 4.10 3hk0A1 SER 331 HB2 -0.05 0.11 0.17 -0.04 3.95 4.14 3hk0A1 SER 331 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 3hk0A1 TRP 332 H 0.33 0.48 -0.09 -0.55 7.97 8.13 3hk0A1 TRP 332 HA 0.04 0.04 0.39 -0.75 4.62 4.34 3hk0A1 TRP 332 HB2 0.16 0.10 0.14 -0.04 3.23 3.59 3hk0A1 TRP 332 HB3 0.26 -0.04 -0.07 -0.04 3.23 3.35 3hk0A1 TRP 332 HD1 0.07 0.23 0.01 -0.04 7.22 7.49 3hk0A1 TRP 332 HE1 0.02 -0.02 -0.09 -0.04 10.20 10.06 3hk0A1 TRP 332 HE3 -0.32 -0.06 -0.06 -0.04 7.59 7.11 3hk0A1 TRP 332 HZ2 -0.14 -0.03 -0.33 -0.04 7.44 6.90 3hk0A1 TRP 332 HZ3 -0.24 -0.03 -0.14 -0.04 7.13 6.68 3hk0A1 TRP 332 HH2 -0.21 0.22 -0.28 -0.04 7.19 6.87 3hk0A1 MET 333 H 0.35 0.54 -0.16 -0.55 8.47 8.65 3hk0A1 MET 333 HA 0.49 0.02 0.39 -0.75 4.52 4.66 3hk0A1 MET 333 HB2 0.19 0.07 0.10 -0.04 2.15 2.46 3hk0A1 MET 333 HB3 0.15 -0.03 -0.04 -0.04 2.03 2.08 3hk0A1 MET 333 HG2 0.18 -0.04 -0.08 -0.04 2.63 2.65 3hk0A1 MET 333 HG3 0.25 0.10 -0.03 -0.04 2.56 2.84 3hk0A1 MET 333 HE3 0.05 -0.01 -0.14 -0.04 2.10 1.96 3hk0A1 THR 334 H 0.17 0.68 -0.02 -0.55 8.28 8.56 3hk0A1 THR 334 HA 0.01 -0.03 0.46 -0.75 4.39 4.08 3hk0A1 THR 334 HB 0.14 0.18 0.14 -0.04 4.32 4.74 3hk0A1 THR 334 HG23 -0.50 -0.03 -0.13 -0.04 1.22 0.52 3hk0A1 ALA 335 H 0.15 0.58 -0.24 -0.55 8.40 8.35 3hk0A1 ALA 335 HA -0.13 -0.01 0.35 -0.75 4.34 3.79 3hk0A1 ALA 335 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 3hk0A1 PHE 336 H 0.14 0.69 -0.04 -0.55 8.34 8.57 3hk0A1 PHE 336 HA 0.10 0.02 0.38 -0.75 4.62 4.36 3hk0A1 PHE 336 HB2 0.12 0.12 0.22 -0.04 3.15 3.58 3hk0A1 PHE 336 HB3 0.09 -0.07 -0.03 -0.04 3.06 3.01 3hk0A1 PHE 336 HD2 0.15 0.01 -0.18 -0.04 7.28 7.22 3hk0A1 PHE 336 HE2 0.11 -0.02 -0.13 -0.04 7.38 7.30 3hk0A1 PHE 336 HZ 0.02 -0.00 -0.10 -0.04 7.32 7.19 3hk0A1 ARG 337 H 0.25 0.76 -0.04 -0.55 8.46 8.87 3hk0A1 ARG 337 HA 0.32 -0.04 0.43 -0.75 4.34 4.29 3hk0A1 ARG 337 HB2 0.11 0.13 0.22 -0.04 1.90 2.32 3hk0A1 ARG 337 HB3 0.22 -0.10 0.06 -0.04 1.80 1.94 3hk0A1 ARG 337 HG2 0.21 -0.07 0.08 -0.04 1.67 1.85 3hk0A1 ARG 337 HG3 0.18 0.19 0.10 -0.04 1.67 2.09 3hk0A1 ARG 337 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 3hk0A1 ARG 337 HD3 0.07 -0.02 -0.13 -0.04 3.22 3.10 3hk0A1 LEU 338 H 0.01 0.81 -0.09 -0.55 8.37 8.55 3hk0A1 LEU 338 HA 0.08 -0.11 0.40 -0.75 4.35 3.96 3hk0A1 LEU 338 HB2 -0.33 0.17 0.19 -0.04 1.64 1.64 3hk0A1 LEU 338 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.46 3hk0A1 LEU 338 HG -0.59 -0.01 -0.03 -0.04 1.64 0.96 3hk0A1 LEU 338 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.57 3hk0A1 LEU 338 HD23 -1.78 -0.01 -0.13 -0.04 0.89 -1.07 3hk0A1 LEU 339 H 0.11 0.57 -0.17 -0.55 8.37 8.34 3hk0A1 LEU 339 HA 0.16 0.06 0.42 -0.75 4.35 4.23 3hk0A1 LEU 339 HB2 0.09 0.10 0.15 -0.04 1.64 1.94 3hk0A1 LEU 339 HB3 0.09 -0.02 -0.09 -0.04 1.64 1.57 3hk0A1 LEU 339 HG 0.07 -0.00 -0.02 -0.04 1.64 1.64 3hk0A1 LEU 339 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.89 3hk0A1 LEU 339 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.53 3hk0A1 LYS 340 H 0.09 0.58 0.00 -0.55 8.42 8.54 3hk0A1 LYS 340 HA -0.05 0.03 0.50 -0.75 4.32 4.04 3hk0A1 LYS 340 HB2 -0.06 0.01 0.11 -0.04 1.87 1.89 3hk0A1 LYS 340 HB3 -0.20 -0.02 0.22 -0.04 1.79 1.75 3hk0A1 LYS 340 HG2 -1.43 -0.09 -0.04 -0.04 1.46 -0.15 3hk0A1 LYS 340 HG3 -0.37 -0.02 0.04 -0.04 1.46 1.07 3hk0A1 LYS 340 HD2 -0.10 0.01 0.05 -0.04 1.69 1.61 3hk0A1 LYS 340 HD3 -0.24 -0.09 0.12 -0.04 1.68 1.43 3hk0A1 LYS 340 HE2 -0.13 -0.08 0.09 -0.04 2.99 2.83 3hk0A1 LYS 340 HE3 -0.05 0.07 0.17 -0.04 2.99 3.14 3hk0A1 TYR 341 H 0.18 0.75 0.10 -0.55 8.29 8.78 3hk0A1 TYR 341 HA 0.11 0.11 0.46 -0.75 4.56 4.49 3hk0A1 TYR 341 HB2 0.17 0.13 0.08 -0.04 3.06 3.40 3hk0A1 TYR 341 HB3 0.18 -0.19 -0.00 -0.04 2.98 2.93 3hk0A1 TYR 341 HD2 0.21 0.04 0.07 -0.04 7.15 7.43 3hk0A1 TYR 341 HE2 0.13 -0.01 0.03 -0.04 6.85 6.96 3hk0A1 GLY 342 H 0.23 0.41 0.05 -0.55 8.43 8.57 3hk0A1 GLY 342 HA2 0.21 0.27 0.39 -0.51 4.01 4.37 3hk0A1 GLY 342 HA3 0.16 0.03 0.32 -0.51 4.01 4.01 3hk0A1 MET 343 H 0.12 0.24 0.27 -0.55 8.47 8.56 3hk0A1 MET 343 HA 0.16 0.02 0.39 -0.75 4.52 4.33 3hk0A1 MET 343 HB2 0.08 0.16 0.24 -0.04 2.15 2.59 3hk0A1 MET 343 HB3 0.07 0.02 0.16 -0.04 2.03 2.24 3hk0A1 MET 343 HG2 0.07 0.03 0.05 -0.04 2.63 2.73 3hk0A1 MET 343 HG3 0.08 -0.05 -0.03 -0.04 2.56 2.52 3hk0A1 MET 343 HE3 0.04 0.03 0.02 -0.04 2.10 2.16 3hk0A1 LEU 344 H 0.09 0.48 -0.10 -0.55 8.37 8.29 3hk0A1 LEU 344 HA -0.04 0.03 0.43 -0.75 4.35 4.02 3hk0A1 LEU 344 HB2 0.03 0.19 0.08 -0.04 1.64 1.90 3hk0A1 LEU 344 HB3 -0.48 -0.11 -0.01 -0.04 1.64 1.00 3hk0A1 LEU 344 HG -0.04 -0.01 0.10 -0.04 1.64 1.65 3hk0A1 LEU 344 HD13 -0.04 0.04 0.07 -0.04 0.93 0.96 3hk0A1 LEU 344 HD23 -0.26 -0.02 0.03 -0.04 0.89 0.60 3hk0A1 LEU 345 H 0.21 0.45 -0.39 -0.55 8.37 8.09 3hk0A1 LEU 345 HA 0.23 -0.03 0.37 -0.75 4.35 4.16 3hk0A1 LEU 345 HB2 0.49 0.23 0.01 -0.04 1.64 2.33 3hk0A1 LEU 345 HB3 0.63 -0.04 -0.03 -0.04 1.64 2.17 3hk0A1 LEU 345 HG 0.34 0.01 -0.11 -0.04 1.64 1.83 3hk0A1 LEU 345 HD13 0.25 0.01 -0.13 -0.04 0.93 1.01 3hk0A1 LEU 345 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 3hk0A1 TYR 346 H 0.18 0.29 -0.25 -0.55 8.29 7.96 3hk0A1 TYR 346 HA -0.97 0.03 0.52 -0.75 4.56 3.39 3hk0A1 TYR 346 HB2 -0.13 -0.00 0.06 -0.04 3.06 2.94 3hk0A1 TYR 346 HB3 -0.10 0.13 0.11 -0.04 2.98 3.09 3hk0A1 TYR 346 HD2 -0.59 -0.01 -0.02 -0.04 7.15 6.49 3hk0A1 TYR 346 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.75 3hk0A1 GLN 347 H -0.02 0.52 -0.08 -0.55 8.47 8.35 3hk0A1 GLN 347 HA -0.21 0.04 0.41 -0.75 4.36 3.84 3hk0A1 GLN 347 HB2 -0.05 0.10 0.20 -0.04 2.15 2.37 3hk0A1 GLN 347 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.88 3hk0A1 GLN 347 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.31 3hk0A1 GLN 347 HG3 -0.00 0.06 0.02 -0.04 2.39 2.42 3hk0A1 GLN 347 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 3hk0A1 GLN 347 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 3hk0A1 ASN 348 H -0.07 0.51 -0.11 -0.55 8.53 8.32 3hk0A1 ASN 348 HA -0.06 0.04 0.34 -0.75 4.76 4.33 3hk0A1 ASN 348 HB2 0.01 0.14 0.15 -0.04 2.88 3.14 3hk0A1 ASN 348 HB3 0.15 -0.08 0.04 -0.04 2.79 2.86 3hk0A1 ASN 348 HD21 0.62 -0.13 -0.07 -0.04 7.03 7.41 3hk0A1 ASN 348 HD22 0.28 -0.01 0.00 -0.04 7.74 7.97 3hk0A1 TYR 349 H -0.44 0.48 -0.24 -0.55 8.29 7.53 3hk0A1 TYR 349 HA -0.92 -0.02 0.43 -0.75 4.56 3.30 3hk0A1 TYR 349 HB2 -0.84 -0.08 0.11 -0.04 3.06 2.21 3hk0A1 TYR 349 HB3 -0.84 0.12 0.19 -0.04 2.98 2.40 3hk0A1 TYR 349 HD2 -0.30 -0.00 -0.01 -0.04 7.15 6.79 3hk0A1 TYR 349 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 3hk0A1 ARG 350 H -0.45 0.48 -0.28 -0.55 8.46 7.66 3hk0A1 ARG 350 HA -0.53 0.07 0.68 -0.75 4.34 3.81 3hk0A1 ARG 350 HB2 -0.47 0.13 0.13 -0.04 1.90 1.64 3hk0A1 ARG 350 HB3 -0.32 -0.08 0.18 -0.04 1.80 1.54 3hk0A1 ARG 350 HG2 -0.36 -0.05 0.03 -0.04 1.67 1.25 3hk0A1 ARG 350 HG3 -0.60 -0.03 -0.11 -0.04 1.67 0.90 3hk0A1 ARG 350 HD2 -0.42 -0.06 -0.02 -0.04 3.22 2.68 3hk0A1 ARG 350 HD3 -1.62 0.04 -0.03 -0.04 3.22 1.57 3hk0A1 ILE 351 H -0.25 0.34 -0.75 -0.55 8.25 7.03 3hk0A1 ILE 351 HA -0.10 0.07 0.16 -0.75 4.18 3.56 3hk0A1 ILE 351 HB -0.06 -0.07 0.05 -0.04 1.89 1.76 3hk0A1 ILE 351 HG12 -0.14 0.04 -0.36 -0.04 1.49 0.99 3hk0A1 ILE 351 HG13 -0.10 0.05 0.16 -0.04 1.21 1.28 3hk0A1 ILE 351 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.75 3hk0A1 ILE 351 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.73