============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 9 0.840 17.651 22.803 24.509 -99.200 -91.000 HIS 21 0.900 43.735 14.085 13.197 -99.200 -91.000 PHE 22 1.000 40.342 10.934 19.914 -99.200 -91.000 TYR 26 0.840 41.197 1.138 22.347 -99.200 -91.000 TYR 30 0.840 35.974 2.939 20.518 -99.200 -91.000 TYR 31 0.840 36.181 10.268 16.148 -99.200 -91.000 HIS 36 0.900 29.591 3.473 12.623 -99.200 -91.000 TYR 38 0.840 30.947 8.210 18.999 -99.200 -91.000 TYR 43 0.840 17.782 17.615 19.518 -99.200 -91.000 TYR 44 0.840 20.366 25.553 17.003 -99.200 -91.000 TYR 50 0.840 22.387 29.976 24.663 -99.200 -91.000 PHE 56 1.000 24.492 27.835 20.329 -99.200 -91.000 HIS 58 0.900 26.282 23.734 30.513 -99.200 -91.000 HIS 68 0.900 23.440 9.840 19.156 -99.200 -91.000 PHE 79 1.000 26.566 -5.791 18.109 -99.200 -91.000 TYR 99 0.840 28.515 -31.019 21.620 -99.200 -91.000 TYR 106 0.840 20.253 -36.429 25.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hafA1 ALA 120 HA -0.02 -0.06 0.14 -0.75 4.34 3.64 3hafA1 ALA 120 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 3hafA1 VAL 121 H -0.03 0.11 0.04 -0.55 8.24 7.82 3hafA1 VAL 121 HA -0.06 0.17 0.91 -0.75 4.13 4.39 3hafA1 VAL 121 HB -0.03 -0.07 0.09 -0.04 2.12 2.08 3hafA1 VAL 121 HG13 -0.07 0.06 -0.09 -0.04 0.97 0.83 3hafA1 VAL 121 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 3hafA1 VAL 122 H -0.11 0.15 0.06 -0.55 8.24 7.79 3hafA1 VAL 122 HA -0.06 0.04 0.39 -0.75 4.13 3.74 3hafA1 VAL 122 HB -0.12 0.03 0.00 -0.04 2.12 1.99 3hafA1 VAL 122 HG13 -0.18 0.05 -0.17 -0.04 0.97 0.63 3hafA1 VAL 122 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.80 3hafA1 GLY 123 H -0.05 0.07 0.12 -0.55 8.43 8.03 3hafA1 GLY 123 HA2 -0.03 0.01 0.44 -0.51 4.01 3.92 3hafA1 GLY 123 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 3hafA1 GLY 124 H -0.02 0.08 0.17 -0.55 8.43 8.12 3hafA1 GLY 124 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 3hafA1 GLY 124 HA3 0.01 0.07 0.29 -0.51 4.01 3.88 3hafA1 LEU 125 H -0.02 0.03 -0.04 -0.55 8.37 7.79 3hafA1 LEU 125 HA -0.08 0.16 0.54 -0.75 4.35 4.22 3hafA1 LEU 125 HB2 -0.14 0.26 -0.08 -0.04 1.64 1.64 3hafA1 LEU 125 HB3 -0.06 -0.07 -0.02 -0.04 1.64 1.45 3hafA1 LEU 125 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 3hafA1 LEU 125 HD13 -0.65 0.00 -0.03 -0.04 0.93 0.21 3hafA1 LEU 125 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 3hafA1 GLY 126 H 0.04 -0.07 -0.02 -0.55 8.43 7.83 3hafA1 GLY 126 HA2 0.04 0.02 0.45 -0.51 4.01 4.00 3hafA1 GLY 126 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 3hafA1 GLY 127 H 0.01 0.14 0.20 -0.55 8.43 8.24 3hafA1 GLY 127 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 3hafA1 GLY 127 HA3 -0.09 0.09 0.45 -0.51 4.01 3.96 3hafA1 TYR 128 H 0.14 0.48 -0.36 -0.55 8.29 8.01 3hafA1 TYR 128 HA -0.05 0.19 0.82 -0.75 4.56 4.77 3hafA1 TYR 128 HB2 -0.05 0.24 0.09 -0.04 3.06 3.30 3hafA1 TYR 128 HB3 0.08 -0.09 -0.12 -0.04 2.98 2.81 3hafA1 TYR 128 HD2 -0.01 0.01 -0.33 -0.04 7.15 6.77 3hafA1 TYR 128 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.67 3hafA1 VAL 129 H -0.21 0.83 0.38 -0.55 8.24 8.68 3hafA1 VAL 129 HA -0.03 0.14 0.88 -0.75 4.13 4.35 3hafA1 VAL 129 HB -0.87 -0.03 -0.02 -0.04 2.12 1.16 3hafA1 VAL 129 HG13 -0.09 0.02 -0.07 -0.04 0.97 0.79 3hafA1 VAL 129 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 3hafA1 LEU 130 H -0.06 0.16 0.13 -0.55 8.37 8.06 3hafA1 LEU 130 HA -0.39 0.15 0.80 -0.75 4.35 4.16 3hafA1 LEU 130 HB2 -0.30 -0.03 0.03 -0.04 1.64 1.30 3hafA1 LEU 130 HB3 -0.11 -0.04 0.16 -0.04 1.64 1.61 3hafA1 LEU 130 HG -0.17 0.25 -0.18 -0.04 1.64 1.50 3hafA1 LEU 130 HD13 -0.77 0.01 -0.23 -0.04 0.93 -0.10 3hafA1 LEU 130 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 3hafA1 GLY 131 H 0.08 0.72 0.31 -0.55 8.43 8.99 3hafA1 GLY 131 HA2 0.22 0.03 0.51 -0.51 4.01 4.26 3hafA1 GLY 131 HA3 0.21 -0.01 0.37 -0.51 4.01 4.07 3hafA1 SER 132 H 0.06 0.05 0.15 -0.55 8.46 8.17 3hafA1 SER 132 HA 0.01 0.10 0.59 -0.75 4.49 4.43 3hafA1 SER 132 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 3hafA1 SER 132 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 3hafA1 ALA 133 H 0.00 0.03 0.16 -0.55 8.40 8.05 3hafA1 ALA 133 HA 0.00 0.25 0.34 -0.75 4.34 4.18 3hafA1 ALA 133 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 3hafA1 MET 134 H 0.01 0.74 0.40 -0.55 8.47 9.07 3hafA1 MET 134 HA 0.01 0.07 0.48 -0.75 4.52 4.33 3hafA1 MET 134 HB2 0.01 -0.10 0.16 -0.04 2.15 2.18 3hafA1 MET 134 HB3 0.01 0.05 0.01 -0.04 2.03 2.06 3hafA1 MET 134 HG2 0.01 0.11 -0.11 -0.04 2.63 2.60 3hafA1 MET 134 HG3 0.01 0.10 -0.30 -0.04 2.56 2.34 3hafA1 MET 134 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 3hafA1 SER 135 H 0.01 0.09 0.10 -0.55 8.46 8.12 3hafA1 SER 135 HA 0.02 0.09 0.76 -0.75 4.49 4.61 3hafA1 SER 135 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 3hafA1 SER 135 HB3 0.02 0.08 -0.02 -0.04 3.93 3.96 3hafA1 ARG 136 H 0.03 0.11 0.14 -0.55 8.46 8.19 3hafA1 ARG 136 HA 0.06 0.08 0.34 -0.75 4.34 4.07 3hafA1 ARG 136 HB2 0.06 -0.10 0.10 -0.04 1.90 1.92 3hafA1 ARG 136 HB3 0.14 0.07 0.04 -0.04 1.80 2.01 3hafA1 ARG 136 HG2 0.07 0.16 0.07 -0.04 1.67 1.93 3hafA1 ARG 136 HG3 0.04 -0.07 0.11 -0.04 1.67 1.70 3hafA1 ARG 136 HD2 0.01 -0.15 -0.02 -0.04 3.22 3.02 3hafA1 ARG 136 HD3 0.02 0.09 -0.04 -0.04 3.22 3.25 3hafA1 PRO 137 HA 0.03 0.02 0.39 -0.51 4.44 4.37 3hafA1 PRO 137 HB2 -0.04 -0.03 -0.19 -0.04 2.28 1.98 3hafA1 PRO 137 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 3hafA1 PRO 137 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 3hafA1 PRO 137 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3hafA1 PRO 137 HD2 0.12 0.08 0.14 -0.04 3.68 3.98 3hafA1 PRO 137 HD3 0.05 0.14 0.18 -0.04 3.65 3.99 3hafA1 ILE 138 H 0.00 0.11 0.16 -0.55 8.25 7.97 3hafA1 ILE 138 HA 0.18 0.18 0.89 -0.75 4.18 4.68 3hafA1 ILE 138 HB 0.00 -0.06 0.11 -0.04 1.89 1.91 3hafA1 ILE 138 HG12 0.06 0.07 -0.06 -0.04 1.49 1.52 3hafA1 ILE 138 HG13 0.06 -0.04 0.03 -0.04 1.21 1.22 3hafA1 ILE 138 HG23 0.07 0.01 -0.04 -0.04 0.93 0.92 3hafA1 ILE 138 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 3hafA1 ILE 139 H -0.16 0.23 0.09 -0.55 8.25 7.85 3hafA1 ILE 139 HA -0.50 0.21 0.92 -0.75 4.18 4.06 3hafA1 ILE 139 HB -0.80 0.01 -0.03 -0.04 1.89 1.03 3hafA1 ILE 139 HG12 -0.32 0.02 -0.16 -0.04 1.49 0.99 3hafA1 ILE 139 HG13 -0.30 0.04 -0.48 -0.04 1.21 0.44 3hafA1 ILE 139 HG23 -0.97 -0.03 -0.21 -0.04 0.93 -0.32 3hafA1 ILE 139 HD13 -0.33 0.01 -0.09 -0.04 0.88 0.42 3hafA1 HIS 140 H -0.38 0.22 0.07 -0.55 8.41 7.77 3hafA1 HIS 140 HA 0.12 0.00 0.89 -0.75 4.63 4.88 3hafA1 HIS 140 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 3hafA1 HIS 140 HB3 0.04 0.00 0.04 -0.04 3.20 3.23 3hafA1 HIS 140 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 3hafA1 HIS 140 HE1 0.04 -0.00 -0.13 -0.04 7.75 7.61 3hafA1 PHE 141 H 0.65 0.19 -0.00 -0.55 8.34 8.63 3hafA1 PHE 141 HA 0.02 0.17 0.72 -0.75 4.62 4.77 3hafA1 PHE 141 HB2 0.05 -0.00 -0.12 -0.04 3.15 3.04 3hafA1 PHE 141 HB3 0.02 -0.04 0.07 -0.04 3.06 3.07 3hafA1 PHE 141 HD2 -0.00 -0.03 -0.10 -0.04 7.28 7.11 3hafA1 PHE 141 HE2 -0.19 0.07 -0.10 -0.04 7.38 7.13 3hafA1 PHE 141 HZ -0.36 0.07 -0.08 -0.04 7.32 6.91 3hafA1 GLY 142 H 0.15 0.11 0.10 -0.55 8.43 8.24 3hafA1 GLY 142 HA2 0.09 0.13 0.43 -0.51 4.01 4.15 3hafA1 GLY 142 HA3 0.08 0.01 0.34 -0.51 4.01 3.93 3hafA1 SER 143 H 0.11 0.03 0.02 -0.55 8.46 8.08 3hafA1 SER 143 HA 0.08 0.08 0.37 -0.75 4.49 4.26 3hafA1 SER 143 HB2 0.09 -0.09 0.06 -0.04 3.95 3.97 3hafA1 SER 143 HB3 0.09 -0.08 0.07 -0.04 3.93 3.97 3hafA1 ASP 144 H 0.08 0.17 0.19 -0.55 8.40 8.30 3hafA1 ASP 144 HA 0.07 0.19 0.53 -0.75 4.63 4.67 3hafA1 ASP 144 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 3hafA1 ASP 144 HB3 0.06 0.04 0.09 -0.04 2.70 2.84 3hafA1 TYR 145 H 0.17 0.04 -0.13 -0.55 8.29 7.82 3hafA1 TYR 145 HA 0.04 0.16 0.52 -0.75 4.56 4.51 3hafA1 TYR 145 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 3hafA1 TYR 145 HB3 -0.02 -0.06 0.09 -0.04 2.98 2.95 3hafA1 TYR 145 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.95 3hafA1 TYR 145 HE2 -0.11 0.04 -0.05 -0.04 6.85 6.68 3hafA1 GLU 146 H 0.11 0.04 -0.16 -0.55 8.60 8.03 3hafA1 GLU 146 HA -0.17 0.09 0.30 -0.75 4.29 3.76 3hafA1 GLU 146 HB2 -0.09 -0.04 0.02 -0.04 2.09 1.94 3hafA1 GLU 146 HB3 -1.12 0.05 -0.10 -0.04 1.99 0.78 3hafA1 GLU 146 HG2 -0.13 0.03 -0.00 -0.04 2.34 2.20 3hafA1 GLU 146 HG3 -0.22 0.07 0.01 -0.04 2.34 2.16 3hafA1 ASP 147 H 0.01 0.34 -0.42 -0.55 8.40 7.78 3hafA1 ASP 147 HA 0.18 0.04 0.40 -0.75 4.63 4.50 3hafA1 ASP 147 HB2 0.10 0.05 0.14 -0.04 2.71 2.96 3hafA1 ASP 147 HB3 0.13 0.01 -0.02 -0.04 2.70 2.78 3hafA1 ARG 148 H -0.02 0.45 -0.10 -0.55 8.46 8.25 3hafA1 ARG 148 HA 0.01 0.05 0.52 -0.75 4.34 4.16 3hafA1 ARG 148 HB2 -0.01 -0.00 0.15 -0.04 1.90 1.99 3hafA1 ARG 148 HB3 -0.09 0.11 0.22 -0.04 1.80 2.00 3hafA1 ARG 148 HG2 -0.10 -0.00 -0.31 -0.04 1.67 1.21 3hafA1 ARG 148 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.61 3hafA1 ARG 148 HD2 -0.02 0.00 0.02 -0.04 3.22 3.19 3hafA1 ARG 148 HD3 -0.04 0.00 0.00 -0.04 3.22 3.14 3hafA1 TYR 149 H -0.14 0.72 -0.00 -0.55 8.29 8.31 3hafA1 TYR 149 HA -0.20 -0.00 0.43 -0.75 4.56 4.04 3hafA1 TYR 149 HB2 -0.68 -0.00 0.03 -0.04 3.06 2.37 3hafA1 TYR 149 HB3 -0.22 0.04 0.03 -0.04 2.98 2.78 3hafA1 TYR 149 HD2 -0.08 0.01 -0.23 -0.04 7.15 6.81 3hafA1 TYR 149 HE2 0.13 0.02 -0.06 -0.04 6.85 6.89 3hafA1 TYR 150 H 0.12 0.50 -0.34 -0.55 8.29 8.02 3hafA1 TYR 150 HA 0.15 0.04 0.42 -0.75 4.56 4.41 3hafA1 TYR 150 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.06 3hafA1 TYR 150 HB3 0.14 0.08 0.19 -0.04 2.98 3.34 3hafA1 TYR 150 HD2 0.28 0.01 -0.04 -0.04 7.15 7.36 3hafA1 TYR 150 HE2 0.21 0.05 0.05 -0.04 6.85 7.11 3hafA1 ARG 151 H 0.13 0.51 0.08 -0.55 8.46 8.63 3hafA1 ARG 151 HA -0.03 0.02 0.50 -0.75 4.34 4.08 3hafA1 ARG 151 HB2 -0.02 0.08 0.23 -0.04 1.90 2.15 3hafA1 ARG 151 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.69 3hafA1 ARG 151 HG2 0.11 -0.03 0.12 -0.04 1.67 1.83 3hafA1 ARG 151 HG3 0.09 0.21 0.16 -0.04 1.67 2.09 3hafA1 ARG 151 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 3hafA1 ARG 151 HD3 0.06 -0.03 0.02 -0.04 3.22 3.24 3hafA1 GLU 152 H -0.12 0.63 -0.15 -0.55 8.60 8.42 3hafA1 GLU 152 HA -0.10 0.01 0.32 -0.75 4.29 3.75 3hafA1 GLU 152 HB2 -0.25 0.10 0.10 -0.04 2.09 2.00 3hafA1 GLU 152 HB3 -0.14 -0.14 0.11 -0.04 1.99 1.78 3hafA1 GLU 152 HG2 -0.08 -0.05 0.06 -0.04 2.34 2.23 3hafA1 GLU 152 HG3 -0.09 0.19 0.10 -0.04 2.34 2.50 3hafA1 ASN 153 H -0.30 0.32 -0.41 -0.55 8.53 7.59 3hafA1 ASN 153 HA -0.26 0.22 1.15 -0.75 4.76 5.12 3hafA1 ASN 153 HB2 -0.52 0.17 0.08 -0.04 2.88 2.56 3hafA1 ASN 153 HB3 -0.42 -0.05 0.10 -0.04 2.79 2.37 3hafA1 ASN 153 HD21 -0.67 -0.15 -0.06 -0.04 7.03 6.11 3hafA1 ASN 153 HD22 -1.09 0.42 0.08 -0.04 7.74 7.11 3hafA1 MET 154 H -0.40 0.56 0.07 -0.55 8.47 8.15 3hafA1 MET 154 HA -0.64 -0.02 0.23 -0.75 4.52 3.33 3hafA1 MET 154 HB2 -0.43 -0.03 0.12 -0.04 2.15 1.77 3hafA1 MET 154 HB3 -1.28 0.13 0.17 -0.04 2.03 1.01 3hafA1 MET 154 HG2 -0.23 0.20 0.16 -0.04 2.63 2.72 3hafA1 MET 154 HG3 -0.14 -0.02 -0.17 -0.04 2.56 2.19 3hafA1 MET 154 HE3 0.00 -0.01 0.06 -0.04 2.10 2.12 3hafA1 HIS 155 H -0.07 0.10 -0.56 -0.55 8.41 7.33 3hafA1 HIS 155 HA -0.13 0.11 0.50 -0.75 4.63 4.36 3hafA1 HIS 155 HB2 -0.09 -0.01 0.12 -0.04 3.26 3.24 3hafA1 HIS 155 HB3 -0.13 -0.05 0.05 -0.04 3.20 3.03 3hafA1 HIS 155 HD2 -0.08 -0.02 -0.08 -0.04 6.97 6.74 3hafA1 HIS 155 HE1 -0.15 0.04 0.13 -0.04 7.75 7.72 3hafA1 ARG 156 H -0.81 0.65 -0.08 -0.55 8.46 7.66 3hafA1 ARG 156 HA -0.26 0.12 0.72 -0.75 4.34 4.16 3hafA1 ARG 156 HB2 -0.62 0.06 0.10 -0.04 1.90 1.41 3hafA1 ARG 156 HB3 -0.19 -0.06 0.14 -0.04 1.80 1.64 3hafA1 ARG 156 HG2 -0.41 0.02 0.07 -0.04 1.67 1.31 3hafA1 ARG 156 HG3 -1.20 -0.06 0.04 -0.04 1.67 0.41 3hafA1 ARG 156 HD2 -0.21 0.17 0.10 -0.04 3.22 3.23 3hafA1 ARG 156 HD3 -0.34 -0.06 0.10 -0.04 3.22 2.88 3hafA1 TYR 157 H -0.27 0.25 -0.36 -0.55 8.29 7.37 3hafA1 TYR 157 HA -0.02 0.14 0.80 -0.75 4.56 4.73 3hafA1 TYR 157 HB2 -0.02 0.14 0.07 -0.04 3.06 3.21 3hafA1 TYR 157 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 3hafA1 TYR 157 HD2 0.09 0.11 -0.18 -0.04 7.15 7.12 3hafA1 TYR 157 HE2 0.15 -0.05 -0.10 -0.04 6.85 6.81 3hafA1 PRO 158 HA -0.18 0.06 0.31 -0.51 4.44 4.13 3hafA1 PRO 158 HB2 -0.11 -0.01 -0.01 -0.04 2.28 2.11 3hafA1 PRO 158 HB3 -0.18 0.07 0.17 -0.04 2.02 2.04 3hafA1 PRO 158 HG2 -0.20 -0.02 0.04 -0.04 2.03 1.81 3hafA1 PRO 158 HG3 -0.97 0.08 0.10 -0.04 2.03 1.20 3hafA1 PRO 158 HD2 -0.08 0.05 0.16 -0.04 3.68 3.76 3hafA1 PRO 158 HD3 -0.23 0.12 0.23 -0.04 3.65 3.72 3hafA1 ASN 159 H -0.01 0.11 0.18 -0.55 8.53 8.26 3hafA1 ASN 159 HA 0.01 0.21 0.63 -0.75 4.76 4.85 3hafA1 ASN 159 HB2 0.01 0.19 0.31 -0.04 2.88 3.35 3hafA1 ASN 159 HB3 0.02 0.09 0.09 -0.04 2.79 2.95 3hafA1 ASN 159 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 3hafA1 ASN 159 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 3hafA1 GLN 160 H -0.03 0.30 0.10 -0.55 8.47 8.29 3hafA1 GLN 160 HA -0.00 0.13 0.34 -0.75 4.36 4.08 3hafA1 GLN 160 HB2 -0.06 0.13 -0.19 -0.04 2.15 1.99 3hafA1 GLN 160 HB3 -0.01 0.05 -0.43 -0.04 2.02 1.58 3hafA1 GLN 160 HG2 -0.01 -0.19 -0.29 -0.04 2.40 1.86 3hafA1 GLN 160 HG3 -0.06 0.01 -0.12 -0.04 2.39 2.18 3hafA1 GLN 160 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3hafA1 GLN 160 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 3hafA1 VAL 161 H 0.02 0.17 0.06 -0.55 8.24 7.93 3hafA1 VAL 161 HA 0.01 0.23 0.96 -0.75 4.13 4.57 3hafA1 VAL 161 HB 0.08 0.10 0.06 -0.04 2.12 2.32 3hafA1 VAL 161 HG13 0.03 0.01 -0.26 -0.04 0.97 0.70 3hafA1 VAL 161 HG23 0.14 -0.02 -0.19 -0.04 0.95 0.85 3hafA1 TYR 162 H 0.21 0.15 0.19 -0.55 8.29 8.29 3hafA1 TYR 162 HA 0.05 0.34 0.95 -0.75 4.56 5.15 3hafA1 TYR 162 HB2 -0.07 -0.05 0.04 -0.04 3.06 2.94 3hafA1 TYR 162 HB3 0.02 0.02 -0.11 -0.04 2.98 2.87 3hafA1 TYR 162 HD2 -0.01 -0.02 -0.21 -0.04 7.15 6.88 3hafA1 TYR 162 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 3hafA1 TYR 163 H -0.08 0.65 0.39 -0.55 8.29 8.70 3hafA1 TYR 163 HA 0.06 0.10 0.66 -0.75 4.56 4.62 3hafA1 TYR 163 HB2 -0.54 0.01 0.11 -0.04 3.06 2.60 3hafA1 TYR 163 HB3 -0.09 0.04 -0.24 -0.04 2.98 2.65 3hafA1 TYR 163 HD2 0.15 0.15 -0.39 -0.04 7.15 7.02 3hafA1 TYR 163 HE2 0.10 -0.06 -0.18 -0.04 6.85 6.67 3hafA1 ARG 164 H -0.02 0.13 0.16 -0.55 8.46 8.18 3hafA1 ARG 164 HA -0.16 0.33 0.96 -0.75 4.34 4.71 3hafA1 ARG 164 HB2 0.26 -0.08 0.08 -0.04 1.90 2.12 3hafA1 ARG 164 HB3 -0.09 0.06 0.08 -0.04 1.80 1.82 3hafA1 ARG 164 HG2 -0.96 0.20 -0.10 -0.04 1.67 0.77 3hafA1 ARG 164 HG3 -0.80 -0.10 -0.08 -0.04 1.67 0.65 3hafA1 ARG 164 HD2 -0.38 0.01 -0.06 -0.04 3.22 2.75 3hafA1 ARG 164 HD3 -0.17 -0.06 -0.02 -0.04 3.22 2.93 3hafA1 PRO 165 HA 0.30 -0.01 0.47 -0.51 4.44 4.69 3hafA1 PRO 165 HB2 0.06 0.00 0.01 -0.04 2.28 2.32 3hafA1 PRO 165 HB3 0.09 -0.02 0.08 -0.04 2.02 2.13 3hafA1 PRO 165 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 3hafA1 PRO 165 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 3hafA1 PRO 165 HD2 -0.07 0.28 0.33 -0.04 3.68 4.17 3hafA1 PRO 165 HD3 -0.04 0.18 0.14 -0.04 3.65 3.88 3hafA1 MET 166 H 0.25 0.15 0.19 -0.55 8.47 8.51 3hafA1 MET 166 HA 0.42 0.11 0.53 -0.75 4.52 4.82 3hafA1 MET 166 HB2 0.09 -0.02 0.15 -0.04 2.15 2.33 3hafA1 MET 166 HB3 0.06 0.05 -0.02 -0.04 2.03 2.07 3hafA1 MET 166 HG2 0.03 0.05 0.08 -0.04 2.63 2.74 3hafA1 MET 166 HG3 -0.06 0.03 0.05 -0.04 2.56 2.53 3hafA1 MET 166 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 3hafA1 ASP 167 H 0.10 0.07 -0.15 -0.55 8.40 7.88 3hafA1 ASP 167 HA 0.05 0.10 0.39 -0.75 4.63 4.41 3hafA1 ASP 167 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 3hafA1 ASP 167 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 3hafA1 GLU 168 H 0.09 0.13 -1.16 -0.55 8.60 7.11 3hafA1 GLU 168 HA -0.09 0.16 0.77 -0.75 4.29 4.37 3hafA1 GLU 168 HB2 -0.22 0.33 -0.04 -0.04 2.09 2.11 3hafA1 GLU 168 HB3 -0.43 -0.07 0.02 -0.04 1.99 1.47 3hafA1 GLU 168 HG2 -0.10 0.01 -0.09 -0.04 2.34 2.12 3hafA1 GLU 168 HG3 -0.05 -0.10 -0.19 -0.04 2.34 1.97 3hafA1 TYR 169 H 0.17 0.61 0.11 -0.55 8.29 8.63 3hafA1 TYR 169 HA 0.06 0.18 1.04 -0.75 4.56 5.09 3hafA1 TYR 169 HB2 0.14 0.06 0.11 -0.04 3.06 3.33 3hafA1 TYR 169 HB3 0.12 -0.12 0.15 -0.04 2.98 3.09 3hafA1 TYR 169 HD2 0.20 -0.06 -0.03 -0.04 7.15 7.22 3hafA1 TYR 169 HE2 0.06 0.06 -0.17 -0.04 6.85 6.77 3hafA1 SER 170 H 0.18 0.03 0.23 -0.55 8.46 8.35 3hafA1 SER 170 HA 0.07 0.26 0.87 -0.75 4.49 4.93 3hafA1 SER 170 HB2 0.06 -0.06 0.07 -0.04 3.95 3.98 3hafA1 SER 170 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 3hafA1 ASN 171 H 0.17 0.02 0.18 -0.55 8.53 8.35 3hafA1 ASN 171 HA 0.04 0.26 0.40 -0.75 4.76 4.71 3hafA1 ASN 171 HB2 0.03 -0.18 0.22 -0.04 2.88 2.91 3hafA1 ASN 171 HB3 0.03 0.27 0.09 -0.04 2.79 3.14 3hafA1 ASN 171 HD21 0.03 0.07 -0.02 -0.04 7.03 7.08 3hafA1 ASN 171 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3hafA1 GLN 172 H 0.00 0.23 0.17 -0.55 8.47 8.34 3hafA1 GLN 172 HA -0.06 0.14 0.47 -0.75 4.36 4.15 3hafA1 GLN 172 HB2 -0.05 0.08 0.14 -0.04 2.15 2.27 3hafA1 GLN 172 HB3 -0.01 -0.04 0.18 -0.04 2.02 2.11 3hafA1 GLN 172 HG2 -0.00 0.00 -0.16 -0.04 2.40 2.20 3hafA1 GLN 172 HG3 -0.05 0.01 0.03 -0.04 2.39 2.33 3hafA1 GLN 172 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 3hafA1 GLN 172 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 3hafA1 ASN 173 H 0.03 0.11 -0.01 -0.55 8.53 8.11 3hafA1 ASN 173 HA 0.05 0.12 0.38 -0.75 4.76 4.56 3hafA1 ASN 173 HB2 0.03 -0.04 0.09 -0.04 2.88 2.93 3hafA1 ASN 173 HB3 0.04 0.08 -0.03 -0.04 2.79 2.84 3hafA1 ASN 173 HD21 0.01 0.08 0.02 -0.04 7.03 7.10 3hafA1 ASN 173 HD22 0.02 -0.16 0.09 -0.04 7.74 7.64 3hafA1 ASN 174 H 0.09 0.07 -0.25 -0.55 8.53 7.89 3hafA1 ASN 174 HA 0.12 0.12 0.59 -0.75 4.76 4.85 3hafA1 ASN 174 HB2 0.29 -0.06 0.15 -0.04 2.88 3.22 3hafA1 ASN 174 HB3 0.36 0.09 0.05 -0.04 2.79 3.25 3hafA1 ASN 174 HD21 0.05 0.05 0.02 -0.04 7.03 7.12 3hafA1 ASN 174 HD22 0.13 0.01 0.06 -0.04 7.74 7.90 3hafA1 PHE 175 H -0.01 0.29 -0.14 -0.55 8.34 7.92 3hafA1 PHE 175 HA -1.47 0.05 0.41 -0.75 4.62 2.87 3hafA1 PHE 175 HB2 -0.58 0.03 0.18 -0.04 3.15 2.74 3hafA1 PHE 175 HB3 -0.25 0.14 0.25 -0.04 3.06 3.16 3hafA1 PHE 175 HD2 -0.31 0.01 -0.12 -0.04 7.28 6.82 3hafA1 PHE 175 HE2 -0.03 0.08 -0.05 -0.04 7.38 7.34 3hafA1 PHE 175 HZ -0.50 0.00 -0.06 -0.04 7.32 6.72 3hafA1 VAL 176 H 0.11 0.62 -0.08 -0.55 8.24 8.35 3hafA1 VAL 176 HA 0.07 0.04 0.44 -0.75 4.13 3.92 3hafA1 VAL 176 HB 0.08 0.04 0.07 -0.04 2.12 2.27 3hafA1 VAL 176 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.88 3hafA1 VAL 176 HG23 0.14 0.01 0.01 -0.04 0.95 1.07 3hafA1 HIS 177 H 0.14 0.36 -0.28 -0.55 8.41 8.09 3hafA1 HIS 177 HA 0.02 0.05 0.63 -0.75 4.63 4.57 3hafA1 HIS 177 HB2 0.03 0.02 0.15 -0.04 3.26 3.42 3hafA1 HIS 177 HB3 0.05 0.10 0.26 -0.04 3.20 3.57 3hafA1 HIS 177 HD2 0.02 -0.01 0.03 -0.04 6.97 6.97 3hafA1 HIS 177 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 3hafA1 ASP 178 H 0.14 0.51 0.03 -0.55 8.40 8.53 3hafA1 ASP 178 HA 0.01 0.04 0.47 -0.75 4.63 4.40 3hafA1 ASP 178 HB2 0.13 0.10 0.18 -0.04 2.71 3.08 3hafA1 ASP 178 HB3 0.34 -0.00 0.04 -0.04 2.70 3.03 3hafA1 CYS 179 H -0.09 0.38 -0.14 -0.55 8.50 8.10 3hafA1 CYS 179 HA 0.04 0.22 0.46 -0.75 4.58 4.54 3hafA1 CYS 179 HB2 -0.30 -0.01 0.19 -0.04 2.97 2.81 3hafA1 CYS 179 HB3 -0.08 -0.05 0.19 -0.04 2.97 2.99 3hafA1 VAL 180 H -0.04 0.47 -0.16 -0.55 8.24 7.96 3hafA1 VAL 180 HA -0.02 0.04 0.40 -0.75 4.13 3.79 3hafA1 VAL 180 HB -0.07 0.07 0.19 -0.04 2.12 2.27 3hafA1 VAL 180 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 3hafA1 VAL 180 HG23 -0.00 0.05 0.11 -0.04 0.95 1.07 3hafA1 ASN 181 H -0.15 0.48 -0.19 -0.55 8.53 8.13 3hafA1 ASN 181 HA -0.10 0.02 0.43 -0.75 4.76 4.36 3hafA1 ASN 181 HB2 -0.22 0.14 0.21 -0.04 2.88 2.97 3hafA1 ASN 181 HB3 -0.14 -0.04 -0.04 -0.04 2.79 2.53 3hafA1 ASN 181 HD21 -0.76 -0.09 0.01 -0.04 7.03 6.14 3hafA1 ASN 181 HD22 -0.97 0.05 -0.05 -0.04 7.74 6.72 3hafA1 ILE 182 H -0.12 0.62 -0.07 -0.55 8.25 8.13 3hafA1 ILE 182 HA -0.19 0.04 0.46 -0.75 4.18 3.73 3hafA1 ILE 182 HB -0.34 0.24 0.15 -0.04 1.89 1.89 3hafA1 ILE 182 HG12 -0.22 -0.07 -0.01 -0.04 1.49 1.15 3hafA1 ILE 182 HG13 -0.70 0.03 -0.00 -0.04 1.21 0.50 3hafA1 ILE 182 HG23 -0.66 -0.02 -0.15 -0.04 0.93 0.06 3hafA1 ILE 182 HD13 -0.30 -0.01 -0.04 -0.04 0.88 0.50 3hafA1 THR 183 H -0.03 0.53 -0.10 -0.55 8.28 8.13 3hafA1 THR 183 HA 0.20 -0.02 0.44 -0.75 4.39 4.25 3hafA1 THR 183 HB 0.02 0.12 0.23 -0.04 4.32 4.65 3hafA1 THR 183 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 3hafA1 ILE 184 H -0.02 0.42 -0.25 -0.55 8.25 7.84 3hafA1 ILE 184 HA 0.05 0.09 0.54 -0.75 4.18 4.10 3hafA1 ILE 184 HB -0.03 0.11 0.17 -0.04 1.89 2.11 3hafA1 ILE 184 HG12 -0.03 -0.02 0.04 -0.04 1.49 1.45 3hafA1 ILE 184 HG13 -0.02 0.11 0.12 -0.04 1.21 1.37 3hafA1 ILE 184 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3hafA1 ILE 184 HD13 -0.04 -0.03 0.01 -0.04 0.88 0.79 3hafA1 LYS 185 H -0.05 0.49 -0.06 -0.55 8.42 8.24 3hafA1 LYS 185 HA -0.02 0.01 0.48 -0.75 4.32 4.04 3hafA1 LYS 185 HB2 -0.10 0.07 0.24 -0.04 1.87 2.04 3hafA1 LYS 185 HB3 -0.07 -0.06 -0.00 -0.04 1.79 1.61 3hafA1 LYS 185 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.39 3hafA1 LYS 185 HG3 -0.05 0.10 0.13 -0.04 1.46 1.59 3hafA1 LYS 185 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.54 3hafA1 LYS 185 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 3hafA1 LYS 185 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3hafA1 LYS 185 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 3hafA1 GLN 186 H -0.07 0.68 -0.11 -0.55 8.47 8.42 3hafA1 GLN 186 HA -0.07 -0.06 0.42 -0.75 4.36 3.90 3hafA1 GLN 186 HB2 -0.29 -0.02 0.13 -0.04 2.15 1.93 3hafA1 GLN 186 HB3 0.00 0.09 0.14 -0.04 2.02 2.22 3hafA1 GLN 186 HG2 -0.24 -0.06 -0.03 -0.04 2.40 2.04 3hafA1 GLN 186 HG3 0.11 0.05 -0.18 -0.04 2.39 2.33 3hafA1 GLN 186 HE21 -0.04 0.21 0.24 -0.04 6.97 7.33 3hafA1 GLN 186 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 3hafA1 HIS 187 H 0.15 0.45 -0.21 -0.55 8.41 8.25 3hafA1 HIS 187 HA 0.04 0.02 0.53 -0.75 4.63 4.47 3hafA1 HIS 187 HB2 0.05 0.11 0.22 -0.04 3.26 3.61 3hafA1 HIS 187 HB3 0.03 0.01 0.16 -0.04 3.20 3.35 3hafA1 HIS 187 HD2 0.08 -0.05 -0.02 -0.04 6.97 6.93 3hafA1 HIS 187 HE1 0.03 -0.02 -0.17 -0.04 7.75 7.55 3hafA1 THR 188 H 0.06 0.55 -0.13 -0.55 8.28 8.22 3hafA1 THR 188 HA -0.03 0.03 0.54 -0.75 4.39 4.17 3hafA1 THR 188 HB -0.00 0.16 0.25 -0.04 4.32 4.68 3hafA1 THR 188 HG23 -0.01 -0.04 -0.18 -0.04 1.22 0.95 3hafA1 VAL 189 H -0.03 0.39 -0.13 -0.55 8.24 7.92 3hafA1 VAL 189 HA -0.03 0.01 0.37 -0.75 4.13 3.72 3hafA1 VAL 189 HB -0.03 -0.09 -0.01 -0.04 2.12 1.94 3hafA1 VAL 189 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 3hafA1 VAL 189 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.74 3hafA1 THR 190 H -0.07 0.27 -0.50 -0.55 8.28 7.43 3hafA1 THR 190 HA -0.04 -0.07 0.45 -0.75 4.39 3.98 3hafA1 THR 190 HB -0.19 0.22 0.16 -0.04 4.32 4.47 3hafA1 THR 190 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 3hafA1 THR 191 H -0.04 0.05 0.23 -0.55 8.28 7.98 3hafA1 THR 191 HA -0.04 0.07 0.50 -0.75 4.39 4.16 3hafA1 THR 191 HB -0.03 -0.05 -0.04 -0.04 4.32 4.16 3hafA1 THR 191 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 3hafA1 THR 192 H -0.05 0.29 0.25 -0.55 8.28 8.23 3hafA1 THR 192 HA -0.04 0.04 0.30 -0.75 4.39 3.93 3hafA1 THR 192 HB -0.07 0.24 -0.10 -0.04 4.32 4.34 3hafA1 THR 192 HG23 -0.10 0.02 -0.22 -0.04 1.22 0.88 3hafA1 THR 193 H -0.05 0.13 0.15 -0.55 8.28 7.96 3hafA1 THR 193 HA -0.04 0.19 0.86 -0.75 4.39 4.64 3hafA1 THR 193 HB -0.03 -0.09 0.13 -0.04 4.32 4.29 3hafA1 THR 193 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 3hafA1 LYS 194 H -0.06 0.19 0.18 -0.55 8.42 8.17 3hafA1 LYS 194 HA -0.29 0.16 0.42 -0.75 4.32 3.86 3hafA1 LYS 194 HB2 0.03 -0.05 0.13 -0.04 1.87 1.95 3hafA1 LYS 194 HB3 -0.11 0.02 0.05 -0.04 1.79 1.71 3hafA1 LYS 194 HG2 -0.05 0.07 0.06 -0.04 1.46 1.50 3hafA1 LYS 194 HG3 -0.03 0.00 0.12 -0.04 1.46 1.52 3hafA1 LYS 194 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 3hafA1 LYS 194 HD3 0.13 -0.00 0.03 -0.04 1.68 1.79 3hafA1 LYS 194 HE2 0.02 0.03 0.04 -0.04 2.99 3.03 3hafA1 LYS 194 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 3hafA1 GLY 195 H -0.05 0.04 -0.17 -0.55 8.43 7.71 3hafA1 GLY 195 HA2 0.20 0.05 0.33 -0.51 4.01 4.08 3hafA1 GLY 195 HA3 0.06 0.04 0.23 -0.51 4.01 3.82 3hafA1 GLU 196 H -0.09 -0.00 -0.32 -0.55 8.60 7.64 3hafA1 GLU 196 HA -0.03 0.04 0.48 -0.75 4.29 4.03 3hafA1 GLU 196 HB2 -0.05 -0.21 0.16 -0.04 2.09 1.95 3hafA1 GLU 196 HB3 -0.10 0.25 0.11 -0.04 1.99 2.21 3hafA1 GLU 196 HG2 -0.05 0.04 -0.00 -0.04 2.34 2.29 3hafA1 GLU 196 HG3 -0.03 0.09 -0.10 -0.04 2.34 2.26 3hafA1 ASN 197 H -0.28 0.25 -0.27 -0.55 8.53 7.69 3hafA1 ASN 197 HA -0.13 0.11 0.48 -0.75 4.76 4.46 3hafA1 ASN 197 HB2 -0.49 0.13 0.16 -0.04 2.88 2.63 3hafA1 ASN 197 HB3 -0.22 -0.09 -0.03 -0.04 2.79 2.41 3hafA1 ASN 197 HD21 -0.10 0.08 -0.00 -0.04 7.03 6.97 3hafA1 ASN 197 HD22 -0.11 -0.05 0.03 -0.04 7.74 7.57 3hafA1 PHE 198 H -0.38 0.18 -0.12 -0.55 8.34 7.47 3hafA1 PHE 198 HA -0.00 -0.07 0.33 -0.75 4.62 4.13 3hafA1 PHE 198 HB2 -0.00 0.10 0.04 -0.04 3.15 3.25 3hafA1 PHE 198 HB3 -0.00 -0.11 0.03 -0.04 3.06 2.93 3hafA1 PHE 198 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 3hafA1 PHE 198 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.19 3hafA1 PHE 198 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 3hafA1 THR 199 H 0.17 -0.08 0.25 -0.55 8.28 8.07 3hafA1 THR 199 HA 0.05 0.33 0.88 -0.75 4.39 4.90 3hafA1 THR 199 HB -0.01 0.00 0.24 -0.04 4.32 4.52 3hafA1 THR 199 HG23 0.09 0.10 0.01 -0.04 1.22 1.38 3hafA1 GLU 200 H -0.02 0.28 0.18 -0.55 8.60 8.49 3hafA1 GLU 200 HA -0.01 0.09 0.52 -0.75 4.29 4.14 3hafA1 GLU 200 HB2 -0.03 0.08 0.21 -0.04 2.09 2.30 3hafA1 GLU 200 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 3hafA1 GLU 200 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 3hafA1 GLU 200 HG3 -0.02 0.03 0.08 -0.04 2.34 2.40 3hafA1 THR 201 H -0.02 0.14 -0.19 -0.55 8.28 7.67 3hafA1 THR 201 HA -0.01 0.09 0.36 -0.75 4.39 4.07 3hafA1 THR 201 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 3hafA1 THR 201 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 3hafA1 ASP 202 H 0.02 0.06 -0.06 -0.55 8.40 7.87 3hafA1 ASP 202 HA -0.04 0.06 0.45 -0.75 4.63 4.35 3hafA1 ASP 202 HB2 0.09 0.01 0.22 -0.04 2.71 2.99 3hafA1 ASP 202 HB3 -0.20 0.05 0.05 -0.04 2.70 2.57 3hafA1 VAL 203 H -0.03 0.68 -0.24 -0.55 8.24 8.10 3hafA1 VAL 203 HA -0.14 -0.00 0.31 -0.75 4.13 3.54 3hafA1 VAL 203 HB -0.02 0.09 0.17 -0.04 2.12 2.31 3hafA1 VAL 203 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 3hafA1 VAL 203 HG23 0.00 0.04 -0.09 -0.04 0.95 0.87 3hafA1 LYS 204 H -0.04 0.70 0.04 -0.55 8.42 8.57 3hafA1 LYS 204 HA -0.03 0.01 0.49 -0.75 4.32 4.03 3hafA1 LYS 204 HB2 -0.02 0.00 0.14 -0.04 1.87 1.95 3hafA1 LYS 204 HB3 -0.02 0.08 0.17 -0.04 1.79 1.98 3hafA1 LYS 204 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 3hafA1 LYS 204 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 3hafA1 LYS 204 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 3hafA1 LYS 204 HD3 -0.01 0.01 -0.17 -0.04 1.68 1.47 3hafA1 LYS 204 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 3hafA1 LYS 204 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3hafA1 MET 205 H -0.05 0.49 -0.37 -0.55 8.47 7.99 3hafA1 MET 205 HA -0.03 0.04 0.39 -0.75 4.52 4.16 3hafA1 MET 205 HB2 -0.03 0.14 0.18 -0.04 2.15 2.40 3hafA1 MET 205 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.92 3hafA1 MET 205 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.59 3hafA1 MET 205 HG3 -0.01 -0.02 -0.04 -0.04 2.56 2.46 3hafA1 MET 205 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 3hafA1 MET 206 H -0.12 0.69 0.06 -0.55 8.47 8.54 3hafA1 MET 206 HA -0.09 -0.00 0.68 -0.75 4.52 4.36 3hafA1 MET 206 HB2 -0.21 0.15 0.18 -0.04 2.15 2.23 3hafA1 MET 206 HB3 -0.14 -0.03 0.02 -0.04 2.03 1.83 3hafA1 MET 206 HG2 -0.16 -0.05 0.07 -0.04 2.63 2.45 3hafA1 MET 206 HG3 -0.30 0.05 0.05 -0.04 2.56 2.32 3hafA1 MET 206 HE3 -0.45 0.01 -0.07 -0.04 2.10 1.55 3hafA1 GLU 207 H -0.06 0.53 -0.20 -0.55 8.60 8.32 3hafA1 GLU 207 HA -0.04 0.02 0.35 -0.75 4.29 3.86 3hafA1 GLU 207 HB2 -0.03 0.11 0.12 -0.04 2.09 2.24 3hafA1 GLU 207 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 3hafA1 GLU 207 HG2 -0.05 -0.09 0.01 -0.04 2.34 2.18 3hafA1 GLU 207 HG3 -0.05 0.58 0.15 -0.04 2.34 2.97 3hafA1 ARG 208 H -0.03 0.31 -0.36 -0.55 8.46 7.83 3hafA1 ARG 208 HA -0.02 0.08 0.58 -0.75 4.34 4.23 3hafA1 ARG 208 HB2 -0.02 0.12 0.18 -0.04 1.90 2.14 3hafA1 ARG 208 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 3hafA1 ARG 208 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 3hafA1 ARG 208 HG3 -0.02 0.11 0.05 -0.04 1.67 1.77 3hafA1 ARG 208 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 3hafA1 ARG 208 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 3hafA1 VAL 209 H -0.03 0.48 0.03 -0.55 8.24 8.17 3hafA1 VAL 209 HA -0.01 0.05 0.48 -0.75 4.13 3.90 3hafA1 VAL 209 HB -0.01 0.00 0.12 -0.04 2.12 2.19 3hafA1 VAL 209 HG13 -0.04 0.15 0.19 -0.04 0.97 1.24 3hafA1 VAL 209 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 3hafA1 VAL 210 H -0.03 0.68 0.05 -0.55 8.24 8.38 3hafA1 VAL 210 HA -0.02 -0.00 0.46 -0.75 4.13 3.82 3hafA1 VAL 210 HB -0.04 0.19 0.09 -0.04 2.12 2.33 3hafA1 VAL 210 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3hafA1 VAL 210 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.91 3hafA1 GLU 211 H -0.02 0.36 -0.46 -0.55 8.60 7.93 3hafA1 GLU 211 HA -0.02 0.02 0.56 -0.75 4.29 4.10 3hafA1 GLU 211 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 3hafA1 GLU 211 HB3 -0.02 0.12 0.21 -0.04 1.99 2.25 3hafA1 GLU 211 HG2 -0.02 -0.03 -0.24 -0.04 2.34 2.01 3hafA1 GLU 211 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3hafA1 GLN 212 H -0.01 0.54 -0.01 -0.55 8.47 8.44 3hafA1 GLN 212 HA 0.00 0.00 0.49 -0.75 4.36 4.10 3hafA1 GLN 212 HB2 -0.00 0.14 0.21 -0.04 2.15 2.45 3hafA1 GLN 212 HB3 0.00 -0.06 0.05 -0.04 2.02 1.98 3hafA1 GLN 212 HG2 -0.01 0.27 0.16 -0.04 2.40 2.78 3hafA1 GLN 212 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 3hafA1 GLN 212 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3hafA1 GLN 212 HE22 -0.01 0.12 0.05 -0.04 7.69 7.81 3hafA1 MET 213 H -0.00 0.58 -0.19 -0.55 8.47 8.31 3hafA1 MET 213 HA 0.01 -0.00 0.41 -0.75 4.52 4.19 3hafA1 MET 213 HB2 -0.00 0.11 0.15 -0.04 2.15 2.36 3hafA1 MET 213 HB3 0.01 -0.05 0.05 -0.04 2.03 2.00 3hafA1 MET 213 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 3hafA1 MET 213 HG3 -0.00 0.20 0.06 -0.04 2.56 2.78 3hafA1 MET 213 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.92 3hafA1 CYS 214 H 0.00 0.50 -0.23 -0.55 8.50 8.22 3hafA1 CYS 214 HA 0.02 0.02 0.50 -0.75 4.58 4.36 3hafA1 CYS 214 HB2 -0.01 0.13 0.18 -0.04 2.97 3.23 3hafA1 CYS 214 HB3 0.00 -0.06 0.03 -0.04 2.97 2.91 3hafA1 ILE 215 H 0.01 0.50 -0.19 -0.55 8.25 8.03 3hafA1 ILE 215 HA 0.06 0.04 0.61 -0.75 4.18 4.12 3hafA1 ILE 215 HB 0.02 0.19 0.24 -0.04 1.89 2.30 3hafA1 ILE 215 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 3hafA1 ILE 215 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 3hafA1 ILE 215 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.86 3hafA1 ILE 215 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 3hafA1 THR 216 H 0.04 0.48 -0.11 -0.55 8.28 8.13 3hafA1 THR 216 HA 0.04 0.02 0.46 -0.75 4.39 4.16 3hafA1 THR 216 HB 0.02 0.15 0.18 -0.04 4.32 4.63 3hafA1 THR 216 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.10 3hafA1 GLN 217 H 0.04 0.57 -0.08 -0.55 8.47 8.46 3hafA1 GLN 217 HA 0.02 0.01 0.45 -0.75 4.36 4.08 3hafA1 GLN 217 HB2 0.02 0.07 0.16 -0.04 2.15 2.37 3hafA1 GLN 217 HB3 0.05 0.10 0.11 -0.04 2.02 2.23 3hafA1 GLN 217 HG2 0.01 -0.01 0.01 -0.04 2.40 2.38 3hafA1 GLN 217 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 3hafA1 GLN 217 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3hafA1 GLN 217 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 3hafA1 TYR 218 H 0.16 0.36 -0.53 -0.55 8.29 7.73 3hafA1 TYR 218 HA -0.01 0.01 0.42 -0.75 4.56 4.22 3hafA1 TYR 218 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 3hafA1 TYR 218 HB3 -0.00 0.27 0.24 -0.04 2.98 3.44 3hafA1 TYR 218 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 3hafA1 TYR 218 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 3hafA1 GLU 219 H 0.09 0.51 -0.04 -0.55 8.60 8.61 3hafA1 GLU 219 HA -0.15 -0.01 0.53 -0.75 4.29 3.91 3hafA1 GLU 219 HB2 0.02 0.11 0.20 -0.04 2.09 2.38 3hafA1 GLU 219 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 3hafA1 GLU 219 HG2 0.06 -0.05 0.05 -0.04 2.34 2.36 3hafA1 GLU 219 HG3 0.16 0.07 0.10 -0.04 2.34 2.63 3hafA1 ARG 220 H -0.01 0.68 -0.09 -0.55 8.46 8.48 3hafA1 ARG 220 HA -0.02 -0.02 0.47 -0.75 4.34 4.02 3hafA1 ARG 220 HB2 -0.01 0.15 0.20 -0.04 1.90 2.19 3hafA1 ARG 220 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 3hafA1 ARG 220 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 3hafA1 ARG 220 HG3 0.00 0.17 0.03 -0.04 1.67 1.83 3hafA1 ARG 220 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 3hafA1 ARG 220 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 3hafA1 GLU 221 H -0.08 0.51 -0.27 -0.55 8.60 8.21 3hafA1 GLU 221 HA -0.04 0.03 0.44 -0.75 4.29 3.96 3hafA1 GLU 221 HB2 -0.16 0.11 0.16 -0.04 2.09 2.16 3hafA1 GLU 221 HB3 -0.14 -0.06 0.01 -0.04 1.99 1.76 3hafA1 GLU 221 HG2 -0.03 0.42 0.13 -0.04 2.34 2.82 3hafA1 GLU 221 HG3 -0.04 -0.08 -0.00 -0.04 2.34 2.18 3hafA1 SER 222 H -0.25 0.53 -0.01 -0.55 8.46 8.17 3hafA1 SER 222 HA -0.05 0.04 0.52 -0.75 4.49 4.24 3hafA1 SER 222 HB2 -0.17 0.00 0.07 -0.04 3.95 3.82 3hafA1 SER 222 HB3 -0.14 -0.05 0.04 -0.04 3.93 3.74 3hafA1 GLN 223 H -0.07 0.59 -0.02 -0.55 8.47 8.42 3hafA1 GLN 223 HA -0.02 0.02 0.49 -0.75 4.36 4.09 3hafA1 GLN 223 HB2 -0.02 0.14 0.18 -0.04 2.15 2.40 3hafA1 GLN 223 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 3hafA1 GLN 223 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.33 3hafA1 GLN 223 HG3 -0.03 -0.06 0.06 -0.04 2.39 2.32 3hafA1 GLN 223 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 3hafA1 GLN 223 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3hafA1 ALA 224 H 0.00 0.45 -0.20 -0.55 8.40 8.10 3hafA1 ALA 224 HA 0.01 0.04 0.35 -0.75 4.34 3.98 3hafA1 ALA 224 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 3hafA1 TYR 225 H 0.08 0.26 -1.03 -0.55 8.29 7.05 3hafA1 TYR 225 HA -0.02 0.15 0.78 -0.75 4.56 4.71 3hafA1 TYR 225 HB2 -0.04 0.01 -0.11 -0.04 3.06 2.88 3hafA1 TYR 225 HB3 -0.06 0.13 0.17 -0.04 2.98 3.18 3hafA1 TYR 225 HD2 -0.02 0.03 0.03 -0.04 7.15 7.14 3hafA1 TYR 225 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.78