============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 13.996 11.234 13.086 -99.200 -91.000 HIS 16 0.900 -0.024 26.365 33.249 -99.200 -91.000 PHE 17 1.000 4.329 28.918 26.260 -99.200 -91.000 TYR 21 0.840 2.806 38.478 23.782 -99.200 -91.000 TYR 25 0.840 1.722 34.341 19.245 -99.200 -91.000 TYR 26 0.840 0.515 26.838 23.353 -99.200 -91.000 HIS 31 0.900 -5.062 28.131 14.563 -99.200 -91.000 TYR 33 0.840 2.264 27.041 17.651 -99.200 -91.000 TYR 38 0.840 7.390 13.394 11.063 -99.200 -91.000 TYR 39 0.840 8.410 7.374 17.796 -99.200 -91.000 TYR 45 0.840 18.136 -0.701 20.639 -99.200 -91.000 PHE 51 1.000 12.108 9.034 21.714 -99.200 -91.000 HIS 53 0.900 16.527 18.475 23.805 -99.200 -91.000 HIS 63 0.900 3.251 21.914 11.899 -99.200 -91.000 PHE 74 1.000 4.839 27.345 11.962 -99.200 -91.000 TYR 94 0.840 12.488 7.777 26.440 -99.200 -91.000 TYR 101 0.840 12.324 -2.458 26.080 -99.200 -91.000 TYR 102 0.840 11.638 -0.739 30.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hakA1 LEU 125 HA -0.03 0.02 0.20 -0.75 4.35 3.79 3hakA1 LEU 125 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 3hakA1 LEU 125 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 3hakA1 LEU 125 HG -0.07 -0.02 -0.24 -0.04 1.64 1.27 3hakA1 LEU 125 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 3hakA1 LEU 125 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 3hakA1 GLY 126 H -0.04 0.21 0.08 -0.55 8.43 8.14 3hakA1 GLY 126 HA2 -0.08 0.09 0.64 -0.51 4.01 4.15 3hakA1 GLY 126 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 3hakA1 GLY 127 H -0.05 0.14 -0.39 -0.55 8.43 7.57 3hakA1 GLY 127 HA2 0.01 0.05 0.37 -0.51 4.01 3.94 3hakA1 GLY 127 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 3hakA1 TYR 128 H 0.21 0.09 0.15 -0.55 8.29 8.18 3hakA1 TYR 128 HA -0.12 0.28 0.91 -0.75 4.56 4.88 3hakA1 TYR 128 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.98 3hakA1 TYR 128 HB3 0.06 0.01 -0.04 -0.04 2.98 2.97 3hakA1 TYR 128 HD2 -0.04 -0.03 -0.25 -0.04 7.15 6.78 3hakA1 TYR 128 HE2 -0.06 -0.00 -0.18 -0.04 6.85 6.57 3hakA1 VAL 129 H -0.21 0.62 0.40 -0.55 8.24 8.50 3hakA1 VAL 129 HA 0.05 0.15 0.73 -0.75 4.13 4.31 3hakA1 VAL 129 HB -0.06 0.03 0.12 -0.04 2.12 2.17 3hakA1 VAL 129 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 3hakA1 VAL 129 HG23 -0.46 0.01 -0.11 -0.04 0.95 0.34 3hakA1 LEU 130 H -0.03 0.15 0.14 -0.55 8.37 8.08 3hakA1 LEU 130 HA -0.15 0.20 0.93 -0.75 4.35 4.58 3hakA1 LEU 130 HB2 -0.09 -0.05 0.11 -0.04 1.64 1.57 3hakA1 LEU 130 HB3 -0.12 0.17 -0.07 -0.04 1.64 1.59 3hakA1 LEU 130 HG -0.63 -0.07 -0.12 -0.04 1.64 0.78 3hakA1 LEU 130 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 3hakA1 LEU 130 HD23 -0.84 0.00 -0.34 -0.04 0.89 -0.33 3hakA1 GLY 131 H 0.15 0.60 0.27 -0.55 8.43 8.90 3hakA1 GLY 131 HA2 0.24 0.12 0.71 -0.51 4.01 4.57 3hakA1 GLY 131 HA3 0.16 -0.01 0.37 -0.51 4.01 4.02 3hakA1 SER 132 H 0.04 0.08 0.12 -0.55 8.46 8.15 3hakA1 SER 132 HA 0.02 0.07 0.44 -0.75 4.49 4.28 3hakA1 SER 132 HB2 0.01 0.07 0.09 -0.04 3.95 4.09 3hakA1 SER 132 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 3hakA1 ALA 133 H 0.01 0.06 0.17 -0.55 8.40 8.09 3hakA1 ALA 133 HA 0.00 0.15 0.60 -0.75 4.34 4.34 3hakA1 ALA 133 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3hakA1 MET 134 H 0.01 0.88 0.42 -0.55 8.47 9.23 3hakA1 MET 134 HA 0.01 0.07 0.85 -0.75 4.52 4.70 3hakA1 MET 134 HB2 0.02 0.02 0.07 -0.04 2.15 2.21 3hakA1 MET 134 HB3 0.02 0.07 0.03 -0.04 2.03 2.10 3hakA1 MET 134 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 3hakA1 MET 134 HG3 0.01 0.19 -0.14 -0.04 2.56 2.58 3hakA1 MET 134 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 3hakA1 SER 135 H 0.01 0.08 0.12 -0.55 8.46 8.13 3hakA1 SER 135 HA 0.02 0.12 0.72 -0.75 4.49 4.60 3hakA1 SER 135 HB2 0.02 -0.01 0.08 -0.04 3.95 3.99 3hakA1 SER 135 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 3hakA1 ARG 136 H 0.02 0.07 0.09 -0.55 8.46 8.09 3hakA1 ARG 136 HA 0.06 0.00 0.32 -0.75 4.34 3.96 3hakA1 ARG 136 HB2 0.03 0.00 0.12 -0.04 1.90 2.02 3hakA1 ARG 136 HB3 0.07 0.00 -0.01 -0.04 1.80 1.82 3hakA1 ARG 136 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 3hakA1 ARG 136 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 3hakA1 ARG 136 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.06 3hakA1 ARG 136 HD3 0.06 0.00 -0.02 -0.04 3.22 3.21 3hakA1 PRO 137 HA 0.03 0.11 0.64 -0.51 4.44 4.71 3hakA1 PRO 137 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 3hakA1 PRO 137 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 3hakA1 PRO 137 HG2 0.05 -0.03 -0.05 -0.04 2.03 1.97 3hakA1 PRO 137 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 3hakA1 PRO 137 HD2 0.09 0.06 0.16 -0.04 3.68 3.95 3hakA1 PRO 137 HD3 0.05 0.32 0.15 -0.04 3.65 4.12 3hakA1 ILE 138 H 0.01 0.12 0.13 -0.55 8.25 7.96 3hakA1 ILE 138 HA -0.02 0.09 0.58 -0.75 4.18 4.08 3hakA1 ILE 138 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 3hakA1 ILE 138 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 3hakA1 ILE 138 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 3hakA1 ILE 138 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 3hakA1 ILE 138 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 3hakA1 ILE 139 H -0.12 0.26 0.11 -0.55 8.25 7.95 3hakA1 ILE 139 HA -0.18 0.15 0.83 -0.75 4.18 4.23 3hakA1 ILE 139 HB -0.47 -0.00 0.06 -0.04 1.89 1.44 3hakA1 ILE 139 HG12 -0.04 0.08 -0.56 -0.04 1.49 0.93 3hakA1 ILE 139 HG13 -0.08 -0.03 -0.10 -0.04 1.21 0.96 3hakA1 ILE 139 HG23 -0.64 -0.01 -0.20 -0.04 0.93 0.03 3hakA1 ILE 139 HD13 -0.10 0.03 -0.09 -0.04 0.88 0.68 3hakA1 HIS 140 H -0.11 0.18 0.08 -0.55 8.41 8.02 3hakA1 HIS 140 HA -0.05 0.13 0.89 -0.75 4.63 4.86 3hakA1 HIS 140 HB2 -0.11 -0.01 0.07 -0.04 3.26 3.18 3hakA1 HIS 140 HB3 -0.05 0.09 -0.02 -0.04 3.20 3.17 3hakA1 HIS 140 HD2 -0.05 0.02 -0.13 -0.04 6.97 6.77 3hakA1 HIS 140 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 3hakA1 PHE 141 H 0.23 0.13 0.12 -0.55 8.34 8.27 3hakA1 PHE 141 HA 0.00 0.24 0.85 -0.75 4.62 4.96 3hakA1 PHE 141 HB2 0.02 -0.02 -0.03 -0.04 3.15 3.08 3hakA1 PHE 141 HB3 0.02 -0.15 0.12 -0.04 3.06 3.01 3hakA1 PHE 141 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.08 3hakA1 PHE 141 HE2 -0.55 0.06 -0.07 -0.04 7.38 6.78 3hakA1 PHE 141 HZ -0.27 0.08 0.02 -0.04 7.32 7.11 3hakA1 GLY 142 H 0.22 0.13 0.13 -0.55 8.43 8.36 3hakA1 GLY 142 HA2 0.08 0.16 0.39 -0.51 4.01 4.12 3hakA1 GLY 142 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 3hakA1 SER 143 H 0.17 0.06 -0.18 -0.55 8.46 7.97 3hakA1 SER 143 HA 0.09 0.32 0.96 -0.75 4.49 5.10 3hakA1 SER 143 HB2 0.12 -0.01 0.11 -0.04 3.95 4.12 3hakA1 SER 143 HB3 0.10 0.15 -0.19 -0.04 3.93 3.95 3hakA1 ASP 144 H 0.09 0.26 0.16 -0.55 8.40 8.37 3hakA1 ASP 144 HA 0.08 0.13 0.48 -0.75 4.63 4.57 3hakA1 ASP 144 HB2 0.09 -0.04 0.17 -0.04 2.71 2.89 3hakA1 ASP 144 HB3 0.08 0.07 -0.03 -0.04 2.70 2.77 3hakA1 TYR 145 H 0.19 0.12 -0.07 -0.55 8.29 7.98 3hakA1 TYR 145 HA 0.05 0.13 0.38 -0.75 4.56 4.37 3hakA1 TYR 145 HB2 0.03 0.08 0.09 -0.04 3.06 3.21 3hakA1 TYR 145 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 3hakA1 TYR 145 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 3hakA1 TYR 145 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.75 3hakA1 GLU 146 H 0.10 0.04 -0.32 -0.55 8.60 7.87 3hakA1 GLU 146 HA -0.37 0.09 0.45 -0.75 4.29 3.70 3hakA1 GLU 146 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 3hakA1 GLU 146 HB3 -0.37 0.05 -0.02 -0.04 1.99 1.62 3hakA1 GLU 146 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 3hakA1 GLU 146 HG3 0.19 -0.06 -0.00 -0.04 2.34 2.44 3hakA1 ASP 147 H 0.05 0.52 -0.06 -0.55 8.40 8.37 3hakA1 ASP 147 HA 0.16 0.05 0.50 -0.75 4.63 4.58 3hakA1 ASP 147 HB2 0.08 0.07 0.19 -0.04 2.71 3.01 3hakA1 ASP 147 HB3 0.10 0.03 0.04 -0.04 2.70 2.82 3hakA1 ARG 148 H -0.03 0.51 -0.20 -0.55 8.46 8.20 3hakA1 ARG 148 HA -0.00 0.06 0.44 -0.75 4.34 4.08 3hakA1 ARG 148 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 3hakA1 ARG 148 HB3 -0.05 0.04 0.13 -0.04 1.80 1.87 3hakA1 ARG 148 HG2 -0.03 0.00 -0.20 -0.04 1.67 1.40 3hakA1 ARG 148 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.66 3hakA1 ARG 148 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3hakA1 ARG 148 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 3hakA1 TYR 149 H -0.20 0.54 -0.01 -0.55 8.29 8.08 3hakA1 TYR 149 HA -0.15 0.05 0.46 -0.75 4.56 4.16 3hakA1 TYR 149 HB2 -0.66 0.03 0.13 -0.04 3.06 2.51 3hakA1 TYR 149 HB3 -0.40 0.02 0.15 -0.04 2.98 2.71 3hakA1 TYR 149 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.94 3hakA1 TYR 149 HE2 0.10 0.01 -0.09 -0.04 6.85 6.83 3hakA1 TYR 150 H 0.05 0.68 -0.15 -0.55 8.29 8.31 3hakA1 TYR 150 HA 0.03 -0.02 0.35 -0.75 4.56 4.17 3hakA1 TYR 150 HB2 -0.34 -0.03 0.10 -0.04 3.06 2.75 3hakA1 TYR 150 HB3 0.01 0.11 0.17 -0.04 2.98 3.23 3hakA1 TYR 150 HD2 0.17 -0.01 -0.06 -0.04 7.15 7.21 3hakA1 TYR 150 HE2 0.23 0.03 -0.04 -0.04 6.85 7.04 3hakA1 ARG 151 H 0.05 0.58 -0.08 -0.55 8.46 8.45 3hakA1 ARG 151 HA -0.08 0.00 0.42 -0.75 4.34 3.93 3hakA1 ARG 151 HB2 0.05 -0.02 0.16 -0.04 1.90 2.05 3hakA1 ARG 151 HB3 -0.01 0.10 0.21 -0.04 1.80 2.05 3hakA1 ARG 151 HG2 -0.05 0.02 -0.23 -0.04 1.67 1.38 3hakA1 ARG 151 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 3hakA1 ARG 151 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hakA1 ARG 151 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3hakA1 GLU 152 H -0.17 0.44 -0.30 -0.55 8.60 8.02 3hakA1 GLU 152 HA -0.11 0.08 0.50 -0.75 4.29 4.00 3hakA1 GLU 152 HB2 -0.24 0.07 0.13 -0.04 2.09 2.02 3hakA1 GLU 152 HB3 -0.15 -0.05 0.09 -0.04 1.99 1.84 3hakA1 GLU 152 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 3hakA1 GLU 152 HG3 -0.08 0.04 0.03 -0.04 2.34 2.29 3hakA1 ASN 153 H -0.38 0.37 -0.20 -0.55 8.53 7.77 3hakA1 ASN 153 HA -0.30 0.21 1.01 -0.75 4.76 4.93 3hakA1 ASN 153 HB2 -0.50 0.08 0.04 -0.04 2.88 2.46 3hakA1 ASN 153 HB3 -0.46 -0.09 0.07 -0.04 2.79 2.27 3hakA1 ASN 153 HD21 -0.99 -0.08 -0.05 -0.04 7.03 5.87 3hakA1 ASN 153 HD22 -1.02 0.50 0.05 -0.04 7.74 7.23 3hakA1 MET 154 H -0.48 0.45 0.01 -0.55 8.47 7.90 3hakA1 MET 154 HA -0.98 -0.02 0.19 -0.75 4.52 2.96 3hakA1 MET 154 HB2 -0.41 -0.04 0.09 -0.04 2.15 1.74 3hakA1 MET 154 HB3 -1.23 0.14 0.13 -0.04 2.03 1.03 3hakA1 MET 154 HG2 -0.25 0.13 0.09 -0.04 2.63 2.56 3hakA1 MET 154 HG3 -0.16 -0.01 -0.16 -0.04 2.56 2.19 3hakA1 MET 154 HE3 -0.03 0.02 0.03 -0.04 2.10 2.08 3hakA1 HIS 155 H -0.10 0.13 -0.44 -0.55 8.41 7.46 3hakA1 HIS 155 HA -0.11 0.06 0.38 -0.75 4.63 4.21 3hakA1 HIS 155 HB2 -0.08 -0.00 0.07 -0.04 3.26 3.21 3hakA1 HIS 155 HB3 -0.12 -0.02 0.05 -0.04 3.20 3.07 3hakA1 HIS 155 HD2 -0.22 0.02 -0.21 -0.04 6.97 6.51 3hakA1 HIS 155 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 3hakA1 ARG 156 H -0.82 0.62 -0.30 -0.55 8.46 7.41 3hakA1 ARG 156 HA -0.12 0.13 0.63 -0.75 4.34 4.22 3hakA1 ARG 156 HB2 -0.30 0.02 0.04 -0.04 1.90 1.63 3hakA1 ARG 156 HB3 0.08 -0.06 0.11 -0.04 1.80 1.89 3hakA1 ARG 156 HG2 -0.39 -0.00 -0.02 -0.04 1.67 1.22 3hakA1 ARG 156 HG3 -1.54 -0.03 -0.00 -0.04 1.67 0.05 3hakA1 ARG 156 HD2 -0.15 -0.01 0.04 -0.04 3.22 3.06 3hakA1 ARG 156 HD3 -0.28 -0.02 0.09 -0.04 3.22 2.97 3hakA1 TYR 157 H -0.18 0.52 -0.28 -0.55 8.29 7.80 3hakA1 TYR 157 HA -0.07 0.08 0.63 -0.75 4.56 4.44 3hakA1 TYR 157 HB2 -0.06 0.12 0.06 -0.04 3.06 3.14 3hakA1 TYR 157 HB3 -0.09 -0.06 0.10 -0.04 2.98 2.89 3hakA1 TYR 157 HD2 0.01 0.08 -0.25 -0.04 7.15 6.95 3hakA1 TYR 157 HE2 0.11 -0.06 -0.10 -0.04 6.85 6.75 3hakA1 PRO 158 HA -0.23 0.09 0.40 -0.51 4.44 4.18 3hakA1 PRO 158 HB2 -0.10 -0.03 -0.06 -0.04 2.28 2.05 3hakA1 PRO 158 HB3 -0.17 0.09 0.15 -0.04 2.02 2.04 3hakA1 PRO 158 HG2 -0.17 -0.04 0.02 -0.04 2.03 1.81 3hakA1 PRO 158 HG3 -0.48 0.07 0.07 -0.04 2.03 1.65 3hakA1 PRO 158 HD2 -0.14 0.03 0.18 -0.04 3.68 3.70 3hakA1 PRO 158 HD3 -0.43 0.15 0.20 -0.04 3.65 3.52 3hakA1 ASN 159 H -0.02 0.12 0.18 -0.55 8.53 8.26 3hakA1 ASN 159 HA 0.01 0.21 0.64 -0.75 4.76 4.86 3hakA1 ASN 159 HB2 0.02 0.20 0.24 -0.04 2.88 3.30 3hakA1 ASN 159 HB3 0.02 0.08 -0.02 -0.04 2.79 2.83 3hakA1 ASN 159 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 3hakA1 ASN 159 HD22 0.02 0.19 0.06 -0.04 7.74 7.97 3hakA1 GLN 160 H -0.03 0.22 0.08 -0.55 8.47 8.20 3hakA1 GLN 160 HA -0.01 0.23 0.60 -0.75 4.36 4.44 3hakA1 GLN 160 HB2 -0.02 -0.03 -0.22 -0.04 2.15 1.83 3hakA1 GLN 160 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 3hakA1 GLN 160 HG2 -0.09 -0.06 -0.17 -0.04 2.40 2.03 3hakA1 GLN 160 HG3 -0.02 0.19 -0.30 -0.04 2.39 2.22 3hakA1 GLN 160 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.81 3hakA1 GLN 160 HE22 -0.01 0.50 0.00 -0.04 7.69 8.14 3hakA1 VAL 161 H 0.02 0.21 0.06 -0.55 8.24 7.98 3hakA1 VAL 161 HA 0.02 0.22 0.99 -0.75 4.13 4.60 3hakA1 VAL 161 HB 0.09 0.09 -0.01 -0.04 2.12 2.25 3hakA1 VAL 161 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 3hakA1 VAL 161 HG23 0.11 -0.00 -0.18 -0.04 0.95 0.84 3hakA1 TYR 162 H 0.21 0.14 0.21 -0.55 8.29 8.31 3hakA1 TYR 162 HA 0.09 0.32 0.77 -0.75 4.56 4.99 3hakA1 TYR 162 HB2 -0.02 -0.08 0.07 -0.04 3.06 2.99 3hakA1 TYR 162 HB3 0.04 -0.00 -0.10 -0.04 2.98 2.87 3hakA1 TYR 162 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.96 3hakA1 TYR 162 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 3hakA1 TYR 163 H -0.03 0.68 0.39 -0.55 8.29 8.78 3hakA1 TYR 163 HA 0.01 0.10 0.67 -0.75 4.56 4.57 3hakA1 TYR 163 HB2 -0.72 -0.05 0.03 -0.04 3.06 2.28 3hakA1 TYR 163 HB3 -0.08 0.03 -0.22 -0.04 2.98 2.67 3hakA1 TYR 163 HD2 0.09 0.01 -0.31 -0.04 7.15 6.89 3hakA1 TYR 163 HE2 0.09 0.02 -0.25 -0.04 6.85 6.67 3hakA1 ARG 164 H -0.33 0.17 0.07 -0.55 8.46 7.82 3hakA1 ARG 164 HA -0.50 0.43 0.83 -0.75 4.34 4.34 3hakA1 ARG 164 HB2 -1.21 -0.00 -0.07 -0.04 1.90 0.58 3hakA1 ARG 164 HB3 -0.33 -0.12 0.17 -0.04 1.80 1.48 3hakA1 ARG 164 HG2 -0.24 -0.26 -0.11 -0.04 1.67 1.03 3hakA1 ARG 164 HG3 -0.58 0.35 -0.19 -0.04 1.67 1.21 3hakA1 ARG 164 HD2 -0.54 -0.00 -0.06 -0.04 3.22 2.58 3hakA1 ARG 164 HD3 -0.20 -0.11 -0.04 -0.04 3.22 2.82 3hakA1 PRO 165 HA 0.29 0.05 0.45 -0.51 4.44 4.72 3hakA1 PRO 165 HB2 0.02 0.10 0.08 -0.04 2.28 2.44 3hakA1 PRO 165 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 3hakA1 PRO 165 HG2 -0.06 0.07 0.02 -0.04 2.03 2.02 3hakA1 PRO 165 HG3 0.01 0.01 0.00 -0.04 2.03 2.02 3hakA1 PRO 165 HD2 -0.20 0.38 0.26 -0.04 3.68 4.07 3hakA1 PRO 165 HD3 -0.46 0.23 0.12 -0.04 3.65 3.50 3hakA1 MET 166 H -0.04 0.25 -0.21 -0.55 8.47 7.92 3hakA1 MET 166 HA 0.12 0.11 0.40 -0.75 4.52 4.39 3hakA1 MET 166 HB2 -0.06 0.02 0.04 -0.04 2.15 2.11 3hakA1 MET 166 HB3 -0.02 -0.03 -0.03 -0.04 2.03 1.91 3hakA1 MET 166 HG2 -0.06 0.28 0.03 -0.04 2.63 2.85 3hakA1 MET 166 HG3 -0.08 -0.06 -0.12 -0.04 2.56 2.26 3hakA1 MET 166 HE3 -0.20 -0.02 0.01 -0.04 2.10 1.85 3hakA1 ASP 167 H 0.05 0.39 -0.36 -0.55 8.40 7.93 3hakA1 ASP 167 HA 0.13 0.03 0.54 -0.75 4.63 4.57 3hakA1 ASP 167 HB2 0.10 0.28 0.14 -0.04 2.71 3.19 3hakA1 ASP 167 HB3 0.30 -0.13 0.03 -0.04 2.70 2.86 3hakA1 GLU 168 H 0.27 0.56 -0.34 -0.55 8.60 8.55 3hakA1 GLU 168 HA 0.15 0.04 0.57 -0.75 4.29 4.30 3hakA1 GLU 168 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 3hakA1 GLU 168 HB3 -0.23 -0.02 0.09 -0.04 1.99 1.79 3hakA1 GLU 168 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.22 3hakA1 GLU 168 HG3 0.35 0.04 0.09 -0.04 2.34 2.78 3hakA1 TYR 169 H 0.32 0.39 -0.37 -0.55 8.29 8.08 3hakA1 TYR 169 HA -0.02 0.15 0.80 -0.75 4.56 4.75 3hakA1 TYR 169 HB2 0.01 0.15 0.13 -0.04 3.06 3.30 3hakA1 TYR 169 HB3 0.00 -0.07 0.16 -0.04 2.98 3.04 3hakA1 TYR 169 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.11 3hakA1 TYR 169 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3hakA1 SER 170 H 0.15 0.38 -0.50 -0.55 8.46 7.95 3hakA1 SER 170 HA 0.08 0.16 0.79 -0.75 4.49 4.77 3hakA1 SER 170 HB2 0.07 -0.16 0.19 -0.04 3.95 4.01 3hakA1 SER 170 HB3 0.09 0.03 -0.00 -0.04 3.93 4.01 3hakA1 ASN 171 H 0.05 0.02 0.16 -0.55 8.53 8.21 3hakA1 ASN 171 HA 0.03 0.32 0.63 -0.75 4.76 4.98 3hakA1 ASN 171 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.01 3hakA1 ASN 171 HB3 0.02 0.12 0.10 -0.04 2.79 3.00 3hakA1 ASN 171 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 3hakA1 ASN 171 HD22 0.02 0.12 0.09 -0.04 7.74 7.93 3hakA1 GLN 172 H -0.08 0.22 0.19 -0.55 8.47 8.26 3hakA1 GLN 172 HA -0.60 0.16 0.39 -0.75 4.36 3.55 3hakA1 GLN 172 HB2 -0.35 0.11 0.15 -0.04 2.15 2.02 3hakA1 GLN 172 HB3 -0.19 -0.04 0.09 -0.04 2.02 1.84 3hakA1 GLN 172 HG2 -0.99 -0.03 0.06 -0.04 2.40 1.40 3hakA1 GLN 172 HG3 -0.57 0.08 0.02 -0.04 2.39 1.88 3hakA1 GLN 172 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 3hakA1 GLN 172 HE22 -0.12 0.05 0.00 -0.04 7.69 7.58 3hakA1 ASN 173 H -0.04 0.12 -0.13 -0.55 8.53 7.93 3hakA1 ASN 173 HA 0.08 0.13 0.42 -0.75 4.76 4.63 3hakA1 ASN 173 HB2 0.00 0.06 0.10 -0.04 2.88 3.00 3hakA1 ASN 173 HB3 0.01 -0.00 0.04 -0.04 2.79 2.79 3hakA1 ASN 173 HD21 -0.25 0.04 -0.04 -0.04 7.03 6.74 3hakA1 ASN 173 HD22 -0.05 -0.01 -0.14 -0.04 7.74 7.49 3hakA1 ASN 174 H 0.05 0.13 -0.27 -0.55 8.53 7.89 3hakA1 ASN 174 HA 0.09 0.00 0.51 -0.75 4.76 4.60 3hakA1 ASN 174 HB2 0.05 0.00 0.11 -0.04 2.88 3.00 3hakA1 ASN 174 HB3 0.09 0.00 0.10 -0.04 2.79 2.95 3hakA1 ASN 174 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 3hakA1 ASN 174 HD22 0.09 0.07 -0.09 -0.04 7.74 7.76 3hakA1 PHE 175 H 0.21 0.56 -0.07 -0.55 8.34 8.49 3hakA1 PHE 175 HA 0.09 0.01 0.44 -0.75 4.62 4.40 3hakA1 PHE 175 HB2 0.11 0.19 -0.04 -0.04 3.15 3.37 3hakA1 PHE 175 HB3 -0.09 0.08 0.11 -0.04 3.06 3.11 3hakA1 PHE 175 HD2 0.14 0.02 -0.37 -0.04 7.28 7.03 3hakA1 PHE 175 HE2 0.15 0.08 -0.11 -0.04 7.38 7.46 3hakA1 PHE 175 HZ -0.32 0.03 -0.19 -0.04 7.32 6.80 3hakA1 VAL 176 H 0.19 0.51 -0.26 -0.55 8.24 8.13 3hakA1 VAL 176 HA 0.18 0.07 0.32 -0.75 4.13 3.95 3hakA1 VAL 176 HB 0.05 0.06 0.15 -0.04 2.12 2.34 3hakA1 VAL 176 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.64 3hakA1 VAL 176 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 3hakA1 HIS 177 H 0.21 0.58 -0.01 -0.55 8.41 8.64 3hakA1 HIS 177 HA 0.02 0.04 0.55 -0.75 4.63 4.49 3hakA1 HIS 177 HB2 0.02 0.00 0.18 -0.04 3.26 3.42 3hakA1 HIS 177 HB3 0.02 0.00 0.10 -0.04 3.20 3.27 3hakA1 HIS 177 HD2 0.00 -0.02 0.02 -0.04 6.97 6.94 3hakA1 HIS 177 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 3hakA1 ASP 178 H 0.10 0.72 -0.10 -0.55 8.40 8.57 3hakA1 ASP 178 HA 0.09 0.00 0.46 -0.75 4.63 4.44 3hakA1 ASP 178 HB2 0.04 0.12 0.16 -0.04 2.71 2.99 3hakA1 ASP 178 HB3 0.26 -0.03 -0.01 -0.04 2.70 2.88 3hakA1 CYS 179 H -0.00 0.50 -0.18 -0.55 8.50 8.28 3hakA1 CYS 179 HA 0.11 0.17 0.54 -0.75 4.58 4.65 3hakA1 CYS 179 HB2 -0.13 -0.06 0.22 -0.04 2.97 2.95 3hakA1 CYS 179 HB3 0.01 0.07 0.26 -0.04 2.97 3.27 3hakA1 VAL 180 H -0.02 0.63 -0.07 -0.55 8.24 8.23 3hakA1 VAL 180 HA -0.02 0.03 0.36 -0.75 4.13 3.76 3hakA1 VAL 180 HB -0.07 0.03 0.19 -0.04 2.12 2.22 3hakA1 VAL 180 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 3hakA1 VAL 180 HG23 -0.13 0.06 -0.07 -0.04 0.95 0.76 3hakA1 ASN 181 H 0.01 0.60 -0.07 -0.55 8.53 8.52 3hakA1 ASN 181 HA -0.01 0.00 0.39 -0.75 4.76 4.38 3hakA1 ASN 181 HB2 0.00 0.00 0.18 -0.04 2.88 3.02 3hakA1 ASN 181 HB3 -0.01 0.00 0.05 -0.04 2.79 2.78 3hakA1 ASN 181 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.98 3hakA1 ASN 181 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.70 3hakA1 ILE 182 H -0.07 0.72 -0.02 -0.55 8.25 8.32 3hakA1 ILE 182 HA -0.20 0.02 0.39 -0.75 4.18 3.64 3hakA1 ILE 182 HB -0.34 0.13 0.09 -0.04 1.89 1.73 3hakA1 ILE 182 HG12 -0.26 0.11 0.10 -0.04 1.49 1.40 3hakA1 ILE 182 HG13 -1.45 -0.01 -0.02 -0.04 1.21 -0.31 3hakA1 ILE 182 HG23 -0.71 -0.01 -0.10 -0.04 0.93 0.06 3hakA1 ILE 182 HD13 -0.29 -0.01 -0.04 -0.04 0.88 0.50 3hakA1 THR 183 H 0.01 0.61 -0.09 -0.55 8.28 8.25 3hakA1 THR 183 HA 0.26 -0.01 0.48 -0.75 4.39 4.36 3hakA1 THR 183 HB 0.04 0.11 0.23 -0.04 4.32 4.66 3hakA1 THR 183 HG23 0.05 -0.00 0.01 -0.04 1.22 1.23 3hakA1 ILE 184 H -0.01 0.56 -0.12 -0.55 8.25 8.14 3hakA1 ILE 184 HA 0.01 0.05 0.40 -0.75 4.18 3.88 3hakA1 ILE 184 HB -0.03 0.10 0.15 -0.04 1.89 2.07 3hakA1 ILE 184 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 3hakA1 ILE 184 HG13 -0.05 0.06 0.05 -0.04 1.21 1.22 3hakA1 ILE 184 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3hakA1 ILE 184 HD13 -0.08 -0.00 -0.20 -0.04 0.88 0.55 3hakA1 LYS 185 H -0.02 0.56 -0.06 -0.55 8.42 8.34 3hakA1 LYS 185 HA 0.02 0.01 0.49 -0.75 4.32 4.08 3hakA1 LYS 185 HB2 -0.08 0.08 0.20 -0.04 1.87 2.03 3hakA1 LYS 185 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 3hakA1 LYS 185 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3hakA1 LYS 185 HG3 -0.02 0.03 0.11 -0.04 1.46 1.53 3hakA1 LYS 185 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.53 3hakA1 LYS 185 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 3hakA1 LYS 185 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3hakA1 LYS 185 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 3hakA1 GLN 186 H -0.05 0.73 -0.02 -0.55 8.47 8.58 3hakA1 GLN 186 HA -0.04 -0.00 0.40 -0.75 4.36 3.96 3hakA1 GLN 186 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 3hakA1 GLN 186 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 3hakA1 GLN 186 HG2 -0.32 0.07 0.13 -0.04 2.40 2.24 3hakA1 GLN 186 HG3 -0.93 -0.05 -0.00 -0.04 2.39 1.37 3hakA1 GLN 186 HE21 -0.19 -0.00 -0.01 -0.04 6.97 6.73 3hakA1 GLN 186 HE22 -0.58 0.00 -0.02 -0.04 7.69 7.05 3hakA1 HIS 187 H 0.19 0.53 -0.19 -0.55 8.41 8.40 3hakA1 HIS 187 HA 0.13 0.02 0.46 -0.75 4.63 4.47 3hakA1 HIS 187 HB2 0.09 0.07 0.18 -0.04 3.26 3.56 3hakA1 HIS 187 HB3 0.05 0.04 0.15 -0.04 3.20 3.40 3hakA1 HIS 187 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.83 3hakA1 HIS 187 HE1 0.12 0.03 -0.15 -0.04 7.75 7.71 3hakA1 THR 188 H 0.15 0.51 -0.20 -0.55 8.28 8.19 3hakA1 THR 188 HA 0.33 0.01 0.55 -0.75 4.39 4.53 3hakA1 THR 188 HB 0.09 0.13 0.22 -0.04 4.32 4.72 3hakA1 THR 188 HG23 0.12 -0.03 -0.04 -0.04 1.22 1.23 3hakA1 VAL 189 H 0.04 0.62 -0.01 -0.55 8.24 8.34 3hakA1 VAL 189 HA 0.00 -0.00 0.50 -0.75 4.13 3.88 3hakA1 VAL 189 HB -0.00 0.11 0.20 -0.04 2.12 2.38 3hakA1 VAL 189 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 3hakA1 VAL 189 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 3hakA1 THR 190 H 0.01 0.62 -0.09 -0.55 8.28 8.28 3hakA1 THR 190 HA -0.01 0.01 0.51 -0.75 4.39 4.15 3hakA1 THR 190 HB -0.04 0.10 0.16 -0.04 4.32 4.50 3hakA1 THR 190 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.04 3hakA1 THR 191 H -0.08 0.42 -0.29 -0.55 8.28 7.78 3hakA1 THR 191 HA -0.15 0.04 0.35 -0.75 4.39 3.87 3hakA1 THR 191 HB -0.16 0.03 0.17 -0.04 4.32 4.32 3hakA1 THR 191 HG23 -0.66 -0.01 -0.30 -0.04 1.22 0.21 3hakA1 THR 192 H -0.07 0.71 0.03 -0.55 8.28 8.41 3hakA1 THR 192 HA -0.08 0.21 0.56 -0.75 4.39 4.33 3hakA1 THR 192 HB -0.03 0.13 0.21 -0.04 4.32 4.59 3hakA1 THR 192 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.02 3hakA1 THR 193 H -0.04 0.40 -0.35 -0.55 8.28 7.74 3hakA1 THR 193 HA -0.03 0.01 0.45 -0.75 4.39 4.07 3hakA1 THR 193 HB -0.02 0.13 0.08 -0.04 4.32 4.46 3hakA1 THR 193 HG23 -0.01 -0.03 0.09 -0.04 1.22 1.22 3hakA1 LYS 194 H -0.06 0.41 -0.51 -0.55 8.42 7.71 3hakA1 LYS 194 HA -0.03 0.10 0.73 -0.75 4.32 4.37 3hakA1 LYS 194 HB2 -0.07 0.11 0.12 -0.04 1.87 1.99 3hakA1 LYS 194 HB3 -0.04 -0.07 0.19 -0.04 1.79 1.83 3hakA1 LYS 194 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 3hakA1 LYS 194 HG3 -0.04 0.12 -0.00 -0.04 1.46 1.50 3hakA1 LYS 194 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 3hakA1 LYS 194 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 3hakA1 LYS 194 HE2 -0.05 0.02 0.04 -0.04 2.99 2.96 3hakA1 LYS 194 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 3hakA1 GLY 195 H -0.05 0.52 -0.38 -0.55 8.43 7.98 3hakA1 GLY 195 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 3hakA1 GLY 195 HA3 -0.04 0.00 0.45 -0.51 4.01 3.92 3hakA1 GLU 196 H -0.10 0.34 -0.07 -0.55 8.60 8.22 3hakA1 GLU 196 HA -0.10 0.18 0.96 -0.75 4.29 4.58 3hakA1 GLU 196 HB2 -0.20 0.09 -0.08 -0.04 2.09 1.86 3hakA1 GLU 196 HB3 -0.22 -0.09 0.02 -0.04 1.99 1.66 3hakA1 GLU 196 HG2 -0.08 0.02 -0.17 -0.04 2.34 2.07 3hakA1 GLU 196 HG3 -0.08 0.21 -0.37 -0.04 2.34 2.05 3hakA1 ASN 197 H -0.19 0.27 0.17 -0.55 8.53 8.23 3hakA1 ASN 197 HA -0.14 0.17 0.82 -0.75 4.76 4.85 3hakA1 ASN 197 HB2 -0.05 0.04 -0.14 -0.04 2.88 2.68 3hakA1 ASN 197 HB3 -0.02 -0.07 -0.12 -0.04 2.79 2.53 3hakA1 ASN 197 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 3hakA1 ASN 197 HD22 0.02 -0.08 -0.15 -0.04 7.74 7.49 3hakA1 PHE 198 H 0.06 0.21 0.16 -0.55 8.34 8.21 3hakA1 PHE 198 HA 0.08 0.16 0.98 -0.75 4.62 5.09 3hakA1 PHE 198 HB2 0.04 0.00 0.10 -0.04 3.15 3.25 3hakA1 PHE 198 HB3 0.06 -0.04 -0.04 -0.04 3.06 2.99 3hakA1 PHE 198 HD2 0.11 -0.07 0.00 -0.04 7.28 7.29 3hakA1 PHE 198 HE2 0.12 0.06 -0.15 -0.04 7.38 7.37 3hakA1 PHE 198 HZ 0.18 0.23 -0.01 -0.04 7.32 7.68 3hakA1 THR 199 H 0.24 0.12 0.12 -0.55 8.28 8.22 3hakA1 THR 199 HA 0.09 0.25 0.65 -0.75 4.39 4.62 3hakA1 THR 199 HB 0.06 -0.04 0.19 -0.04 4.32 4.48 3hakA1 THR 199 HG23 0.10 0.07 0.02 -0.04 1.22 1.37 3hakA1 GLU 200 H 0.04 0.23 0.16 -0.55 8.60 8.48 3hakA1 GLU 200 HA 0.03 0.13 0.46 -0.75 4.29 4.14 3hakA1 GLU 200 HB2 0.01 -0.01 0.07 -0.04 2.09 2.11 3hakA1 GLU 200 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 3hakA1 GLU 200 HG2 0.02 0.06 0.07 -0.04 2.34 2.45 3hakA1 GLU 200 HG3 0.02 -0.04 0.15 -0.04 2.34 2.43 3hakA1 THR 201 H 0.00 0.09 -0.19 -0.55 8.28 7.63 3hakA1 THR 201 HA -0.05 0.10 0.40 -0.75 4.39 4.09 3hakA1 THR 201 HB -0.17 -0.00 0.05 -0.04 4.32 4.15 3hakA1 THR 201 HG23 -0.42 0.02 -0.10 -0.04 1.22 0.67 3hakA1 ASP 202 H 0.10 0.03 -0.25 -0.55 8.40 7.73 3hakA1 ASP 202 HA 0.22 0.08 0.33 -0.75 4.63 4.50 3hakA1 ASP 202 HB2 0.26 0.07 0.10 -0.04 2.71 3.10 3hakA1 ASP 202 HB3 0.20 0.10 -0.03 -0.04 2.70 2.93 3hakA1 VAL 203 H 0.00 0.47 -0.27 -0.55 8.24 7.89 3hakA1 VAL 203 HA -0.19 0.06 0.44 -0.75 4.13 3.68 3hakA1 VAL 203 HB -0.01 0.05 0.12 -0.04 2.12 2.23 3hakA1 VAL 203 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 3hakA1 VAL 203 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 3hakA1 LYS 204 H -0.02 0.57 -0.07 -0.55 8.42 8.34 3hakA1 LYS 204 HA 0.00 0.02 0.44 -0.75 4.32 4.03 3hakA1 LYS 204 HB2 -0.00 0.10 0.17 -0.04 1.87 2.09 3hakA1 LYS 204 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 3hakA1 LYS 204 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 3hakA1 LYS 204 HG3 0.00 0.18 0.08 -0.04 1.46 1.69 3hakA1 LYS 204 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 3hakA1 LYS 204 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 3hakA1 LYS 204 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3hakA1 LYS 204 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3hakA1 MET 205 H -0.03 0.59 -0.17 -0.55 8.47 8.31 3hakA1 MET 205 HA 0.22 -0.01 0.48 -0.75 4.52 4.46 3hakA1 MET 205 HB2 -0.15 0.14 0.08 -0.04 2.15 2.17 3hakA1 MET 205 HB3 0.40 -0.04 0.01 -0.04 2.03 2.37 3hakA1 MET 205 HG2 -0.01 0.23 0.11 -0.04 2.63 2.91 3hakA1 MET 205 HG3 0.28 -0.08 -0.12 -0.04 2.56 2.61 3hakA1 MET 205 HE3 -0.51 -0.04 -0.04 -0.04 2.10 1.47 3hakA1 MET 206 H -0.32 0.63 -0.11 -0.55 8.47 8.12 3hakA1 MET 206 HA -0.27 0.02 0.42 -0.75 4.52 3.93 3hakA1 MET 206 HB2 -0.34 0.08 0.20 -0.04 2.15 2.04 3hakA1 MET 206 HB3 -0.27 -0.06 0.03 -0.04 2.03 1.69 3hakA1 MET 206 HG2 -0.79 -0.03 0.05 -0.04 2.63 1.82 3hakA1 MET 206 HG3 -1.24 0.12 0.04 -0.04 2.56 1.44 3hakA1 MET 206 HE3 -0.94 -0.03 -0.11 -0.04 2.10 0.97 3hakA1 GLU 207 H -0.08 0.68 -0.13 -0.55 8.60 8.52 3hakA1 GLU 207 HA -0.05 -0.03 0.36 -0.75 4.29 3.82 3hakA1 GLU 207 HB2 -0.00 0.14 0.17 -0.04 2.09 2.36 3hakA1 GLU 207 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.88 3hakA1 GLU 207 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.21 3hakA1 GLU 207 HG3 -0.05 0.34 0.05 -0.04 2.34 2.64 3hakA1 ARG 208 H 0.03 0.43 -0.31 -0.55 8.46 8.05 3hakA1 ARG 208 HA -0.06 0.01 0.43 -0.75 4.34 3.96 3hakA1 ARG 208 HB2 0.08 0.18 0.19 -0.04 1.90 2.31 3hakA1 ARG 208 HB3 -0.28 -0.03 -0.04 -0.04 1.80 1.40 3hakA1 ARG 208 HG2 0.06 0.06 0.06 -0.04 1.67 1.81 3hakA1 ARG 208 HG3 0.01 -0.05 0.02 -0.04 1.67 1.60 3hakA1 ARG 208 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.09 3hakA1 ARG 208 HD3 -0.08 -0.03 0.01 -0.04 3.22 3.07 3hakA1 VAL 209 H 0.03 0.52 0.02 -0.55 8.24 8.26 3hakA1 VAL 209 HA -0.03 0.02 0.41 -0.75 4.13 3.77 3hakA1 VAL 209 HB 0.14 -0.01 0.07 -0.04 2.12 2.28 3hakA1 VAL 209 HG13 0.17 0.05 0.04 -0.04 0.97 1.18 3hakA1 VAL 209 HG23 0.14 0.00 -0.06 -0.04 0.95 0.99 3hakA1 VAL 210 H -0.03 0.80 -0.00 -0.55 8.24 8.46 3hakA1 VAL 210 HA -0.01 0.01 0.37 -0.75 4.13 3.75 3hakA1 VAL 210 HB -0.05 0.10 0.09 -0.04 2.12 2.22 3hakA1 VAL 210 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.83 3hakA1 VAL 210 HG23 -0.07 0.00 0.03 -0.04 0.95 0.88 3hakA1 GLU 211 H -0.05 0.58 -0.29 -0.55 8.60 8.29 3hakA1 GLU 211 HA -0.08 -0.03 0.40 -0.75 4.29 3.83 3hakA1 GLU 211 HB2 -0.11 0.02 0.15 -0.04 2.09 2.11 3hakA1 GLU 211 HB3 -0.07 0.19 0.20 -0.04 1.99 2.27 3hakA1 GLU 211 HG2 -0.06 -0.00 -0.20 -0.04 2.34 2.03 3hakA1 GLU 211 HG3 -0.11 -0.10 0.04 -0.04 2.34 2.12 3hakA1 GLN 212 H -0.04 0.48 -0.16 -0.55 8.47 8.21 3hakA1 GLN 212 HA -0.02 0.00 0.52 -0.75 4.36 4.11 3hakA1 GLN 212 HB2 -0.03 0.00 0.16 -0.04 2.15 2.24 3hakA1 GLN 212 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3hakA1 GLN 212 HG2 -0.07 0.18 0.10 -0.04 2.40 2.56 3hakA1 GLN 212 HG3 -0.06 -0.00 0.04 -0.04 2.39 2.32 3hakA1 GLN 212 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 3hakA1 GLN 212 HE22 -0.06 0.06 -0.02 -0.04 7.69 7.63 3hakA1 MET 213 H 0.00 0.69 -0.05 -0.55 8.47 8.57 3hakA1 MET 213 HA 0.02 0.03 0.46 -0.75 4.52 4.28 3hakA1 MET 213 HB2 0.02 0.06 0.07 -0.04 2.15 2.26 3hakA1 MET 213 HB3 0.02 -0.05 -0.07 -0.04 2.03 1.89 3hakA1 MET 213 HG2 0.02 -0.02 -0.02 -0.04 2.63 2.57 3hakA1 MET 213 HG3 0.02 0.10 0.00 -0.04 2.56 2.64 3hakA1 MET 213 HE3 0.02 0.05 -0.27 -0.04 2.10 1.86 3hakA1 CYS 214 H 0.02 0.72 -0.17 -0.55 8.50 8.52 3hakA1 CYS 214 HA 0.12 0.01 0.45 -0.75 4.58 4.41 3hakA1 CYS 214 HB2 0.02 0.12 0.15 -0.04 2.97 3.22 3hakA1 CYS 214 HB3 0.13 -0.10 0.05 -0.04 2.97 3.01 3hakA1 ILE 215 H 0.03 0.52 -0.15 -0.55 8.25 8.10 3hakA1 ILE 215 HA 0.06 -0.00 0.56 -0.75 4.18 4.05 3hakA1 ILE 215 HB 0.01 0.13 0.22 -0.04 1.89 2.20 3hakA1 ILE 215 HG12 -0.02 -0.08 0.04 -0.04 1.49 1.39 3hakA1 ILE 215 HG13 -0.01 0.13 0.09 -0.04 1.21 1.38 3hakA1 ILE 215 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 3hakA1 ILE 215 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 3hakA1 THR 216 H 0.03 0.58 -0.10 -0.55 8.28 8.23 3hakA1 THR 216 HA 0.01 0.01 0.38 -0.75 4.39 4.03 3hakA1 THR 216 HB 0.02 0.17 0.19 -0.04 4.32 4.65 3hakA1 THR 216 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 3hakA1 GLN 217 H 0.05 0.58 -0.18 -0.55 8.47 8.38 3hakA1 GLN 217 HA -0.05 0.01 0.43 -0.75 4.36 4.00 3hakA1 GLN 217 HB2 0.03 0.08 0.09 -0.04 2.15 2.31 3hakA1 GLN 217 HB3 0.14 0.10 0.11 -0.04 2.02 2.33 3hakA1 GLN 217 HG2 -0.25 -0.01 -0.10 -0.04 2.40 2.01 3hakA1 GLN 217 HG3 -0.39 -0.03 -0.18 -0.04 2.39 1.76 3hakA1 GLN 217 HE21 -0.08 -0.04 0.05 -0.04 6.97 6.86 3hakA1 GLN 217 HE22 -0.44 0.00 -0.01 -0.04 7.69 7.20 3hakA1 TYR 218 H 0.13 0.57 -0.19 -0.55 8.29 8.25 3hakA1 TYR 218 HA -0.63 -0.00 0.41 -0.75 4.56 3.58 3hakA1 TYR 218 HB2 -0.41 0.03 0.13 -0.04 3.06 2.78 3hakA1 TYR 218 HB3 -0.19 0.11 0.19 -0.04 2.98 3.05 3hakA1 TYR 218 HD2 -1.31 0.01 -0.09 -0.04 7.15 5.73 3hakA1 TYR 218 HE2 -0.23 0.05 -0.04 -0.04 6.85 6.59 3hakA1 GLU 219 H 0.02 0.68 -0.12 -0.55 8.60 8.64 3hakA1 GLU 219 HA -0.06 -0.02 0.37 -0.75 4.29 3.83 3hakA1 GLU 219 HB2 0.01 0.11 0.18 -0.04 2.09 2.34 3hakA1 GLU 219 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 3hakA1 GLU 219 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 3hakA1 GLU 219 HG3 0.09 0.07 0.06 -0.04 2.34 2.53 3hakA1 ARG 220 H -0.07 0.60 -0.16 -0.55 8.46 8.27 3hakA1 ARG 220 HA -0.05 0.02 0.62 -0.75 4.34 4.17 3hakA1 ARG 220 HB2 -0.07 0.09 0.18 -0.04 1.90 2.06 3hakA1 ARG 220 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.70 3hakA1 ARG 220 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 3hakA1 ARG 220 HG3 -0.03 0.14 0.06 -0.04 1.67 1.81 3hakA1 ARG 220 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3hakA1 ARG 220 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 3hakA1 GLU 221 H -0.21 0.68 -0.01 -0.55 8.60 8.51 3hakA1 GLU 221 HA -0.12 0.01 0.51 -0.75 4.29 3.93 3hakA1 GLU 221 HB2 -0.52 0.14 0.20 -0.04 2.09 1.87 3hakA1 GLU 221 HB3 -0.27 -0.04 0.01 -0.04 1.99 1.65 3hakA1 GLU 221 HG2 -0.30 0.23 0.04 -0.04 2.34 2.27 3hakA1 GLU 221 HG3 -0.20 -0.09 -0.05 -0.04 2.34 1.97 3hakA1 SER 222 H -0.37 0.68 -0.08 -0.55 8.46 8.14 3hakA1 SER 222 HA -0.23 0.03 0.44 -0.75 4.49 3.97 3hakA1 SER 222 HB2 -0.44 -0.01 0.10 -0.04 3.95 3.56 3hakA1 SER 222 HB3 -0.12 0.07 0.16 -0.04 3.93 4.01 3hakA1 GLN 223 H -0.06 0.63 -0.07 -0.55 8.47 8.42 3hakA1 GLN 223 HA 0.06 -0.01 0.36 -0.75 4.36 4.02 3hakA1 GLN 223 HB2 -0.02 0.10 0.23 -0.04 2.15 2.41 3hakA1 GLN 223 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 3hakA1 GLN 223 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 3hakA1 GLN 223 HG3 0.01 0.01 0.09 -0.04 2.39 2.46 3hakA1 GLN 223 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 3hakA1 GLN 223 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3hakA1 ALA 224 H -0.04 0.53 -0.21 -0.55 8.40 8.13 3hakA1 ALA 224 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 3hakA1 ALA 224 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3hakA1 TYR 225 H -0.02 0.46 -0.18 -0.55 8.29 8.00 3hakA1 TYR 225 HA -0.17 -0.00 0.33 -0.75 4.56 3.96 3hakA1 TYR 225 HB2 -0.29 -0.01 0.12 -0.04 3.06 2.85 3hakA1 TYR 225 HB3 -0.54 0.06 0.18 -0.04 2.98 2.64 3hakA1 TYR 225 HD2 -0.95 -0.01 -0.03 -0.04 7.15 6.12 3hakA1 TYR 225 HE2 -0.23 -0.04 -0.01 -0.04 6.85 6.53 3hakA1 TYR 226 H -0.02 0.43 -0.23 -0.55 8.29 7.92 3hakA1 TYR 226 HA -0.24 0.12 0.70 -0.75 4.56 4.38 3hakA1 TYR 226 HB2 -0.03 0.07 0.04 -0.04 3.06 3.10 3hakA1 TYR 226 HB3 -0.05 -0.09 0.11 -0.04 2.98 2.90 3hakA1 TYR 226 HD2 -0.04 0.05 -0.02 -0.04 7.15 7.09 3hakA1 TYR 226 HE2 0.07 -0.05 -0.01 -0.04 6.85 6.82 3hakA1 GLN 227 H -0.03 0.30 -0.46 -0.55 8.47 7.73 3hakA1 GLN 227 HA 0.01 0.09 0.35 -0.75 4.36 4.05 3hakA1 GLN 227 HB2 -0.00 -0.11 0.05 -0.04 2.15 2.05 3hakA1 GLN 227 HB3 0.00 0.44 0.13 -0.04 2.02 2.55 3hakA1 GLN 227 HG2 -0.02 0.24 0.16 -0.04 2.40 2.74 3hakA1 GLN 227 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 3hakA1 GLN 227 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.87 3hakA1 GLN 227 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68