============================================================================= 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 4 0.840 34.618 51.248 50.896 -99.200 -91.000 HIS 16 0.900 24.932 34.053 74.626 -99.200 -91.000 PHE 17 1.000 20.753 37.799 68.552 -99.200 -91.000 TYR 21 0.840 13.473 31.753 64.512 -99.200 -91.000 TYR 25 0.840 18.460 32.169 61.372 -99.200 -91.000 TYR 26 0.840 25.112 34.901 65.831 -99.200 -91.000 HIS 31 0.900 26.478 28.063 58.824 -99.200 -91.000 TYR 33 0.840 24.510 35.840 59.583 -99.200 -91.000 TYR 38 0.840 35.143 44.805 52.274 -99.200 -91.000 TYR 39 0.840 40.085 48.321 58.424 -99.200 -91.000 TYR 45 0.840 41.040 64.497 59.732 -99.200 -91.000 PHE 51 1.000 37.673 51.318 62.419 -99.200 -91.000 HIS 53 0.900 27.782 56.206 60.599 -99.200 -91.000 HIS 63 0.900 26.603 39.573 53.271 -99.200 -91.000 TYR 90 0.840 38.427 52.447 67.668 -99.200 -91.000 TYR 97 0.840 46.623 56.190 63.876 -99.200 -91.000 TYR 98 0.840 51.821 51.386 68.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hesA1 LEU 125 HA 0.01 -0.05 0.18 -0.75 4.35 3.73 3hesA1 LEU 125 HB2 -0.03 -0.15 0.14 -0.04 1.64 1.56 3hesA1 LEU 125 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 3hesA1 LEU 125 HG -0.01 0.01 0.03 -0.04 1.64 1.63 3hesA1 LEU 125 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3hesA1 LEU 125 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 3hesA1 GLY 126 H -0.07 0.06 0.04 -0.55 8.43 7.90 3hesA1 GLY 126 HA2 -0.09 0.23 0.75 -0.51 4.01 4.39 3hesA1 GLY 126 HA3 -0.24 -0.11 0.25 -0.51 4.01 3.41 3hesA1 GLY 127 H -0.85 0.05 0.05 -0.55 8.43 7.14 3hesA1 GLY 127 HA2 -0.38 -0.03 0.42 -0.51 4.01 3.51 3hesA1 GLY 127 HA3 -0.22 0.18 0.81 -0.51 4.01 4.26 3hesA1 TYR 128 H -0.30 0.17 0.16 -0.55 8.29 7.78 3hesA1 TYR 128 HA -0.10 0.31 0.99 -0.75 4.56 5.01 3hesA1 TYR 128 HB2 0.07 -0.01 -0.12 -0.04 3.06 2.96 3hesA1 TYR 128 HB3 -0.02 0.01 -0.11 -0.04 2.98 2.82 3hesA1 TYR 128 HD2 -0.12 0.08 -0.19 -0.04 7.15 6.88 3hesA1 TYR 128 HE2 -0.10 0.08 -0.06 -0.04 6.85 6.73 3hesA1 MET 129 H -0.29 0.54 0.30 -0.55 8.47 8.48 3hesA1 MET 129 HA -0.08 0.13 0.87 -0.75 4.52 4.69 3hesA1 MET 129 HB2 -1.20 -0.00 0.02 -0.04 2.15 0.93 3hesA1 MET 129 HB3 -0.26 0.05 0.00 -0.04 2.03 1.78 3hesA1 MET 129 HG2 -0.11 0.01 -0.07 -0.04 2.63 2.42 3hesA1 MET 129 HG3 -0.19 0.01 0.01 -0.04 2.56 2.35 3hesA1 MET 129 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 3hesA1 LEU 130 H -0.05 0.19 0.15 -0.55 8.37 8.11 3hesA1 LEU 130 HA -0.30 0.16 0.82 -0.75 4.35 4.28 3hesA1 LEU 130 HB2 -0.21 -0.03 -0.00 -0.04 1.64 1.36 3hesA1 LEU 130 HB3 -0.07 -0.03 0.12 -0.04 1.64 1.61 3hesA1 LEU 130 HG -0.15 0.25 -0.18 -0.04 1.64 1.52 3hesA1 LEU 130 HD13 -0.83 0.01 -0.23 -0.04 0.93 -0.16 3hesA1 LEU 130 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 3hesA1 GLY 131 H 0.10 0.59 0.22 -0.55 8.43 8.78 3hesA1 GLY 131 HA2 0.23 0.04 0.50 -0.51 4.01 4.27 3hesA1 GLY 131 HA3 0.16 0.03 0.35 -0.51 4.01 4.04 3hesA1 SER 132 H 0.05 0.05 0.15 -0.55 8.46 8.16 3hesA1 SER 132 HA 0.01 0.06 0.59 -0.75 4.49 4.41 3hesA1 SER 132 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3hesA1 SER 132 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 3hesA1 ALA 133 H 0.01 0.02 0.13 -0.55 8.40 8.01 3hesA1 ALA 133 HA 0.01 0.28 0.41 -0.75 4.34 4.29 3hesA1 ALA 133 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 3hesA1 MET 134 H 0.02 0.54 0.34 -0.55 8.47 8.81 3hesA1 MET 134 HA 0.01 0.04 0.62 -0.75 4.52 4.44 3hesA1 MET 134 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 3hesA1 MET 134 HB3 0.01 0.05 -0.11 -0.04 2.03 1.93 3hesA1 MET 134 HG2 0.02 0.14 -0.05 -0.04 2.63 2.70 3hesA1 MET 134 HG3 0.02 0.16 -0.25 -0.04 2.56 2.45 3hesA1 MET 134 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.96 3hesA1 SER 135 H 0.01 0.07 0.10 -0.55 8.46 8.10 3hesA1 SER 135 HA 0.02 0.03 0.57 -0.75 4.49 4.36 3hesA1 SER 135 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 3hesA1 SER 135 HB3 0.02 0.08 -0.00 -0.04 3.93 3.99 3hesA1 ARG 136 H 0.03 0.06 0.14 -0.55 8.46 8.15 3hesA1 ARG 136 HA 0.07 0.13 0.45 -0.75 4.34 4.24 3hesA1 ARG 136 HB2 0.05 -0.10 0.04 -0.04 1.90 1.84 3hesA1 ARG 136 HB3 0.11 0.07 -0.01 -0.04 1.80 1.93 3hesA1 ARG 136 HG2 0.07 0.17 -0.03 -0.04 1.67 1.85 3hesA1 ARG 136 HG3 0.04 -0.04 0.06 -0.04 1.67 1.70 3hesA1 ARG 136 HD2 0.02 -0.11 -0.04 -0.04 3.22 3.05 3hesA1 ARG 136 HD3 0.02 0.03 -0.29 -0.04 3.22 2.93 3hesA1 PRO 137 HA 0.04 -0.00 0.37 -0.51 4.44 4.33 3hesA1 PRO 137 HB2 0.02 -0.03 -0.08 -0.04 2.28 2.14 3hesA1 PRO 137 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 3hesA1 PRO 137 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 3hesA1 PRO 137 HG3 0.03 0.05 0.00 -0.04 2.03 2.06 3hesA1 PRO 137 HD2 0.13 0.07 0.17 -0.04 3.68 4.01 3hesA1 PRO 137 HD3 0.06 0.22 0.23 -0.04 3.65 4.13 3hesA1 ILE 138 H 0.02 0.09 0.15 -0.55 8.25 7.96 3hesA1 ILE 138 HA 0.15 0.13 0.72 -0.75 4.18 4.42 3hesA1 ILE 138 HB 0.00 -0.04 0.14 -0.04 1.89 1.95 3hesA1 ILE 138 HG12 0.05 -0.03 0.02 -0.04 1.49 1.48 3hesA1 ILE 138 HG13 0.06 0.07 0.01 -0.04 1.21 1.31 3hesA1 ILE 138 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 3hesA1 ILE 138 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 3hesA1 ILE 139 H -0.02 0.25 0.06 -0.55 8.25 7.99 3hesA1 ILE 139 HA -0.37 0.15 0.78 -0.75 4.18 3.99 3hesA1 ILE 139 HB -0.81 -0.02 -0.05 -0.04 1.89 0.97 3hesA1 ILE 139 HG12 -0.25 0.03 -0.18 -0.04 1.49 1.04 3hesA1 ILE 139 HG13 -0.21 -0.01 -0.86 -0.04 1.21 0.10 3hesA1 ILE 139 HG23 -0.84 -0.01 -0.20 -0.04 0.93 -0.17 3hesA1 ILE 139 HD13 -0.34 -0.00 -0.21 -0.04 0.88 0.29 3hesA1 HIS 140 H -0.32 0.20 0.08 -0.55 8.41 7.83 3hesA1 HIS 140 HA -0.02 0.13 0.74 -0.75 4.63 4.73 3hesA1 HIS 140 HB2 -0.09 -0.01 0.06 -0.04 3.26 3.19 3hesA1 HIS 140 HB3 -0.02 0.04 -0.03 -0.04 3.20 3.14 3hesA1 HIS 140 HD2 -0.04 0.02 -0.08 -0.04 6.97 6.83 3hesA1 HIS 140 HE1 0.04 0.02 -0.08 -0.04 7.75 7.68 3hesA1 PHE 141 H 0.26 0.21 0.15 -0.55 8.34 8.40 3hesA1 PHE 141 HA 0.01 0.17 0.78 -0.75 4.62 4.83 3hesA1 PHE 141 HB2 0.05 0.02 -0.06 -0.04 3.15 3.11 3hesA1 PHE 141 HB3 0.03 -0.15 0.00 -0.04 3.06 2.90 3hesA1 PHE 141 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.11 3hesA1 PHE 141 HE2 -0.26 0.06 -0.10 -0.04 7.38 7.03 3hesA1 PHE 141 HZ -0.33 0.05 -0.08 -0.04 7.32 6.93 3hesA1 GLY 142 H 0.15 0.15 0.12 -0.55 8.43 8.30 3hesA1 GLY 142 HA2 0.08 0.14 0.44 -0.51 4.01 4.16 3hesA1 GLY 142 HA3 0.08 0.04 0.31 -0.51 4.01 3.93 3hesA1 SER 143 H 0.15 0.04 -0.08 -0.55 8.46 8.02 3hesA1 SER 143 HA 0.08 0.12 0.56 -0.75 4.49 4.49 3hesA1 SER 143 HB2 0.07 0.13 0.12 -0.04 3.95 4.22 3hesA1 SER 143 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 3hesA1 ASP 144 H 0.09 0.23 0.23 -0.55 8.40 8.41 3hesA1 ASP 144 HA 0.10 0.16 0.45 -0.75 4.63 4.58 3hesA1 ASP 144 HB2 0.09 -0.06 0.13 -0.04 2.71 2.83 3hesA1 ASP 144 HB3 0.08 0.04 0.02 -0.04 2.70 2.80 3hesA1 TYR 145 H 0.19 0.08 -0.14 -0.55 8.29 7.87 3hesA1 TYR 145 HA 0.05 0.14 0.46 -0.75 4.56 4.46 3hesA1 TYR 145 HB2 0.01 0.06 0.08 -0.04 3.06 3.17 3hesA1 TYR 145 HB3 -0.01 -0.09 0.06 -0.04 2.98 2.90 3hesA1 TYR 145 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.96 3hesA1 TYR 145 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 3hesA1 GLU 146 H 0.13 0.04 -0.16 -0.55 8.60 8.07 3hesA1 GLU 146 HA -0.17 0.06 0.48 -0.75 4.29 3.91 3hesA1 GLU 146 HB2 -0.12 0.00 0.07 -0.04 2.09 2.00 3hesA1 GLU 146 HB3 -0.76 0.07 -0.01 -0.04 1.99 1.25 3hesA1 GLU 146 HG2 -0.12 0.03 0.02 -0.04 2.34 2.23 3hesA1 GLU 146 HG3 0.08 -0.09 0.04 -0.04 2.34 2.33 3hesA1 ASP 147 H 0.10 0.59 -0.27 -0.55 8.40 8.27 3hesA1 ASP 147 HA 0.42 0.02 0.31 -0.75 4.63 4.63 3hesA1 ASP 147 HB2 0.22 0.19 0.10 -0.04 2.71 3.18 3hesA1 ASP 147 HB3 0.14 0.05 0.14 -0.04 2.70 3.00 3hesA1 ARG 148 H 0.04 0.50 -0.09 -0.55 8.46 8.36 3hesA1 ARG 148 HA 0.04 0.05 0.52 -0.75 4.34 4.21 3hesA1 ARG 148 HB2 0.02 -0.00 0.13 -0.04 1.90 2.00 3hesA1 ARG 148 HB3 -0.05 0.06 0.17 -0.04 1.80 1.94 3hesA1 ARG 148 HG2 -0.05 0.00 -0.21 -0.04 1.67 1.37 3hesA1 ARG 148 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.63 3hesA1 ARG 148 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 3hesA1 ARG 148 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hesA1 TYR 149 H -0.11 0.65 -0.10 -0.55 8.29 8.17 3hesA1 TYR 149 HA -0.18 0.01 0.38 -0.75 4.56 4.02 3hesA1 TYR 149 HB2 -0.77 0.02 0.08 -0.04 3.06 2.36 3hesA1 TYR 149 HB3 -0.29 -0.00 0.15 -0.04 2.98 2.80 3hesA1 TYR 149 HD2 -0.06 0.03 -0.19 -0.04 7.15 6.89 3hesA1 TYR 149 HE2 0.11 0.02 -0.09 -0.04 6.85 6.85 3hesA1 TYR 150 H 0.20 0.68 -0.14 -0.55 8.29 8.48 3hesA1 TYR 150 HA 0.15 -0.00 0.34 -0.75 4.56 4.29 3hesA1 TYR 150 HB2 0.11 -0.06 0.08 -0.04 3.06 3.15 3hesA1 TYR 150 HB3 0.23 0.16 0.14 -0.04 2.98 3.47 3hesA1 TYR 150 HD2 0.17 -0.01 -0.02 -0.04 7.15 7.25 3hesA1 TYR 150 HE2 0.06 0.04 0.05 -0.04 6.85 6.95 3hesA1 ARG 151 H 0.10 0.39 -0.21 -0.55 8.46 8.20 3hesA1 ARG 151 HA -0.06 0.01 0.35 -0.75 4.34 3.89 3hesA1 ARG 151 HB2 0.03 0.12 0.23 -0.04 1.90 2.24 3hesA1 ARG 151 HB3 0.00 -0.04 0.00 -0.04 1.80 1.72 3hesA1 ARG 151 HG2 0.09 -0.05 0.08 -0.04 1.67 1.75 3hesA1 ARG 151 HG3 0.14 0.17 0.12 -0.04 1.67 2.07 3hesA1 ARG 151 HD2 0.06 -0.02 0.02 -0.04 3.22 3.23 3hesA1 ARG 151 HD3 0.11 -0.04 -0.00 -0.04 3.22 3.25 3hesA1 GLU 152 H -0.13 0.43 -0.23 -0.55 8.60 8.13 3hesA1 GLU 152 HA -0.08 0.09 0.59 -0.75 4.29 4.14 3hesA1 GLU 152 HB2 -0.21 0.04 0.08 -0.04 2.09 1.97 3hesA1 GLU 152 HB3 -0.11 -0.05 0.08 -0.04 1.99 1.87 3hesA1 GLU 152 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.21 3hesA1 GLU 152 HG3 -0.07 0.18 0.05 -0.04 2.34 2.46 3hesA1 ASN 153 H -0.30 0.39 -0.21 -0.55 8.53 7.86 3hesA1 ASN 153 HA -0.30 0.18 0.96 -0.75 4.76 4.85 3hesA1 ASN 153 HB2 -0.73 0.11 0.03 -0.04 2.88 2.26 3hesA1 ASN 153 HB3 -0.55 -0.08 0.13 -0.04 2.79 2.25 3hesA1 ASN 153 HD21 -0.52 -0.06 -0.07 -0.04 7.03 6.34 3hesA1 ASN 153 HD22 -1.06 0.38 0.09 -0.04 7.74 7.12 3hesA1 MET 154 H -0.31 0.40 -0.01 -0.55 8.47 8.01 3hesA1 MET 154 HA -0.16 -0.00 0.38 -0.75 4.52 3.99 3hesA1 MET 154 HB2 -0.26 -0.01 0.06 -0.04 2.15 1.90 3hesA1 MET 154 HB3 -1.32 0.06 0.13 -0.04 2.03 0.86 3hesA1 MET 154 HG2 -0.26 0.16 0.10 -0.04 2.63 2.59 3hesA1 MET 154 HG3 -0.12 -0.06 -0.06 -0.04 2.56 2.28 3hesA1 MET 154 HE3 -0.10 -0.01 -0.02 -0.04 2.10 1.93 3hesA1 HIS 155 H -0.03 0.10 -0.41 -0.55 8.41 7.52 3hesA1 HIS 155 HA -0.08 0.10 0.36 -0.75 4.63 4.26 3hesA1 HIS 155 HB2 -0.08 0.00 0.06 -0.04 3.26 3.20 3hesA1 HIS 155 HB3 -0.10 -0.01 0.05 -0.04 3.20 3.09 3hesA1 HIS 155 HD2 -0.10 -0.01 -0.18 -0.04 6.97 6.64 3hesA1 HIS 155 HE1 -0.17 0.19 0.21 -0.04 7.75 7.93 3hesA1 ARG 156 H -0.85 0.55 -0.41 -0.55 8.46 7.19 3hesA1 ARG 156 HA -0.29 0.00 0.44 -0.75 4.34 3.73 3hesA1 ARG 156 HB2 -0.35 0.00 0.11 -0.04 1.90 1.62 3hesA1 ARG 156 HB3 -0.70 0.00 0.09 -0.04 1.80 1.15 3hesA1 ARG 156 HG2 -1.39 0.41 0.11 -0.04 1.67 0.75 3hesA1 ARG 156 HG3 -1.41 -0.02 -0.26 -0.04 1.67 -0.06 3hesA1 ARG 156 HD2 -0.37 -0.04 0.03 -0.04 3.22 2.80 3hesA1 ARG 156 HD3 -0.24 -0.11 -0.04 -0.04 3.22 2.79 3hesA1 TYR 157 H -0.33 0.38 -0.24 -0.55 8.29 7.55 3hesA1 TYR 157 HA -0.04 0.11 0.62 -0.75 4.56 4.50 3hesA1 TYR 157 HB2 0.00 0.11 0.04 -0.04 3.06 3.17 3hesA1 TYR 157 HB3 -0.06 -0.02 0.11 -0.04 2.98 2.98 3hesA1 TYR 157 HD2 -0.02 0.10 -0.01 -0.04 7.15 7.17 3hesA1 TYR 157 HE2 0.08 -0.04 -0.10 -0.04 6.85 6.75 3hesA1 PRO 158 HA 0.08 0.07 0.39 -0.51 4.44 4.47 3hesA1 PRO 158 HB2 0.05 0.11 0.08 -0.04 2.28 2.49 3hesA1 PRO 158 HB3 0.11 0.00 0.15 -0.04 2.02 2.24 3hesA1 PRO 158 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3hesA1 PRO 158 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 3hesA1 PRO 158 HD2 -0.02 0.04 0.20 -0.04 3.68 3.87 3hesA1 PRO 158 HD3 -0.13 0.16 0.20 -0.04 3.65 3.84 3hesA1 ASN 159 H 0.04 0.10 0.15 -0.55 8.53 8.27 3hesA1 ASN 159 HA 0.05 0.26 0.80 -0.75 4.76 5.11 3hesA1 ASN 159 HB2 0.03 0.20 0.28 -0.04 2.88 3.34 3hesA1 ASN 159 HB3 0.04 0.07 0.04 -0.04 2.79 2.90 3hesA1 ASN 159 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3hesA1 ASN 159 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 3hesA1 GLN 160 H 0.02 0.18 -0.00 -0.55 8.47 8.12 3hesA1 GLN 160 HA 0.00 0.24 0.60 -0.75 4.36 4.45 3hesA1 GLN 160 HB2 -0.06 -0.07 -0.10 -0.04 2.15 1.88 3hesA1 GLN 160 HB3 -0.07 0.16 -0.10 -0.04 2.02 1.97 3hesA1 GLN 160 HG2 -0.01 0.08 -0.47 -0.04 2.40 1.97 3hesA1 GLN 160 HG3 0.00 -0.19 -0.41 -0.04 2.39 1.75 3hesA1 GLN 160 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.77 3hesA1 GLN 160 HE22 -0.02 0.44 0.06 -0.04 7.69 8.13 3hesA1 VAL 161 H 0.00 0.21 0.09 -0.55 8.24 8.00 3hesA1 VAL 161 HA 0.01 0.19 0.93 -0.75 4.13 4.51 3hesA1 VAL 161 HB 0.07 0.12 0.02 -0.04 2.12 2.29 3hesA1 VAL 161 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 3hesA1 VAL 161 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.81 3hesA1 TYR 162 H 0.16 0.13 0.18 -0.55 8.29 8.21 3hesA1 TYR 162 HA 0.03 0.34 0.98 -0.75 4.56 5.16 3hesA1 TYR 162 HB2 -0.14 -0.07 -0.02 -0.04 3.06 2.79 3hesA1 TYR 162 HB3 -0.13 0.01 -0.08 -0.04 2.98 2.74 3hesA1 TYR 162 HD2 0.01 0.03 -0.15 -0.04 7.15 7.00 3hesA1 TYR 162 HE2 0.04 0.02 -0.08 -0.04 6.85 6.78 3hesA1 TYR 163 H -0.14 0.65 0.29 -0.55 8.29 8.54 3hesA1 TYR 163 HA -0.17 0.09 0.67 -0.75 4.56 4.39 3hesA1 TYR 163 HB2 -0.73 0.04 -0.02 -0.04 3.06 2.31 3hesA1 TYR 163 HB3 -0.16 0.04 -0.30 -0.04 2.98 2.53 3hesA1 TYR 163 HD2 0.07 0.14 -0.45 -0.04 7.15 6.87 3hesA1 TYR 163 HE2 0.09 -0.04 -0.24 -0.04 6.85 6.62 3hesA1 ARG 164 H -0.15 0.13 0.10 -0.55 8.46 7.98 3hesA1 ARG 164 HA 0.02 0.24 0.78 -0.75 4.34 4.62 3hesA1 ARG 164 HB2 0.05 0.03 0.07 -0.04 1.90 2.00 3hesA1 ARG 164 HB3 -0.03 -0.09 0.15 -0.04 1.80 1.79 3hesA1 ARG 164 HG2 0.08 0.15 -0.24 -0.04 1.67 1.62 3hesA1 ARG 164 HG3 0.05 0.10 0.00 -0.04 1.67 1.79 3hesA1 ARG 164 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 3hesA1 ARG 164 HD3 0.08 -0.10 -0.06 -0.04 3.22 3.10 3hesA1 PRO 165 HA 0.36 -0.02 0.26 -0.51 4.44 4.52 3hesA1 PRO 165 HB2 0.07 0.03 -0.10 -0.04 2.28 2.25 3hesA1 PRO 165 HB3 0.10 0.03 0.04 -0.04 2.02 2.14 3hesA1 PRO 165 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 3hesA1 PRO 165 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.97 3hesA1 PRO 165 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 3hesA1 PRO 165 HD3 -0.04 0.20 0.35 -0.04 3.65 4.12 3hesA1 MET 166 H 0.20 0.08 0.11 -0.55 8.47 8.32 3hesA1 MET 166 HA 0.03 -0.00 0.48 -0.75 4.52 4.28 3hesA1 MET 166 HB2 -0.09 -0.05 0.08 -0.04 2.15 2.04 3hesA1 MET 166 HB3 -0.27 0.02 0.13 -0.04 2.03 1.87 3hesA1 MET 166 HG2 -0.89 0.08 -0.11 -0.04 2.63 1.66 3hesA1 MET 166 HG3 -0.99 0.10 -0.12 -0.04 2.56 1.51 3hesA1 MET 166 HE3 -0.16 0.03 -0.08 -0.04 2.10 1.85 3hesA1 ASP 167 H -0.06 0.07 0.23 -0.55 8.40 8.09 3hesA1 ASP 167 HA -0.04 0.24 0.57 -0.75 4.63 4.65 3hesA1 ASP 167 HB2 -0.01 -0.09 0.21 -0.04 2.71 2.78 3hesA1 ASP 167 HB3 0.04 0.15 -0.06 -0.04 2.70 2.78 3hesA1 GLU 168 H -0.17 0.18 0.15 -0.55 8.60 8.21 3hesA1 GLU 168 HA -0.00 0.17 0.34 -0.75 4.29 4.04 3hesA1 GLU 168 HB2 -0.20 0.04 0.12 -0.04 2.09 2.00 3hesA1 GLU 168 HB3 -0.12 0.02 0.12 -0.04 1.99 1.96 3hesA1 GLU 168 HG2 -1.56 -0.04 -0.07 -0.04 2.34 0.63 3hesA1 GLU 168 HG3 -0.80 0.02 -0.05 -0.04 2.34 1.47 3hesA1 TYR 169 H -0.12 -0.02 -0.35 -0.55 8.29 7.25 3hesA1 TYR 169 HA 0.04 0.22 0.80 -0.75 4.56 4.87 3hesA1 TYR 169 HB2 0.04 0.01 -0.03 -0.04 3.06 3.04 3hesA1 TYR 169 HB3 0.04 0.00 0.09 -0.04 2.98 3.07 3hesA1 TYR 169 HD2 0.04 0.05 -0.04 -0.04 7.15 7.15 3hesA1 TYR 169 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 3hesA1 SER 170 H 0.05 0.20 -0.22 -0.55 8.46 7.95 3hesA1 SER 170 HA 0.16 0.00 0.44 -0.75 4.49 4.33 3hesA1 SER 170 HB2 0.01 0.15 0.08 -0.04 3.95 4.15 3hesA1 SER 170 HB3 0.25 -0.01 0.05 -0.04 3.93 4.17 3hesA1 ASN 171 H 0.12 0.17 0.25 -0.55 8.53 8.53 3hesA1 ASN 171 HA 0.11 0.20 0.22 -0.75 4.76 4.53 3hesA1 ASN 171 HB2 0.01 -0.08 0.18 -0.04 2.88 2.95 3hesA1 ASN 171 HB3 0.06 0.28 0.12 -0.04 2.79 3.20 3hesA1 ASN 171 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 3hesA1 ASN 171 HD22 0.03 0.11 -0.03 -0.04 7.74 7.82 3hesA1 GLN 172 H -0.23 0.24 0.14 -0.55 8.47 8.07 3hesA1 GLN 172 HA -1.41 0.10 0.27 -0.75 4.36 2.57 3hesA1 GLN 172 HB2 -0.62 0.08 0.14 -0.04 2.15 1.71 3hesA1 GLN 172 HB3 -0.26 -0.02 0.15 -0.04 2.02 1.84 3hesA1 GLN 172 HG2 -0.23 -0.01 -0.13 -0.04 2.40 1.99 3hesA1 GLN 172 HG3 -0.64 0.01 0.08 -0.04 2.39 1.79 3hesA1 GLN 172 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 3hesA1 GLN 172 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 3hesA1 ASN 173 H -0.11 0.11 -0.08 -0.55 8.53 7.90 3hesA1 ASN 173 HA -0.04 0.08 0.34 -0.75 4.76 4.38 3hesA1 ASN 173 HB2 -0.04 0.02 0.11 -0.04 2.88 2.93 3hesA1 ASN 173 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.77 3hesA1 ASN 173 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.90 3hesA1 ASN 173 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 3hesA1 ASN 174 H 0.01 0.11 -0.15 -0.55 8.53 7.96 3hesA1 ASN 174 HA 0.07 0.09 0.51 -0.75 4.76 4.67 3hesA1 ASN 174 HB2 0.06 0.05 0.09 -0.04 2.88 3.04 3hesA1 ASN 174 HB3 0.02 0.00 0.07 -0.04 2.79 2.84 3hesA1 ASN 174 HD21 0.10 0.40 0.13 -0.04 7.03 7.62 3hesA1 ASN 174 HD22 0.05 -0.03 0.03 -0.04 7.74 7.76 3hesA1 PHE 175 H 0.15 0.58 -0.07 -0.55 8.34 8.45 3hesA1 PHE 175 HA 0.09 0.06 0.52 -0.75 4.62 4.53 3hesA1 PHE 175 HB2 0.11 -0.05 0.09 -0.04 3.15 3.26 3hesA1 PHE 175 HB3 -0.07 0.05 0.13 -0.04 3.06 3.12 3hesA1 PHE 175 HD2 0.11 0.02 -0.20 -0.04 7.28 7.17 3hesA1 PHE 175 HE2 0.04 0.04 -0.11 -0.04 7.38 7.32 3hesA1 PHE 175 HZ -0.55 0.00 -0.22 -0.04 7.32 6.51 3hesA1 VAL 176 H 0.15 0.68 0.02 -0.55 8.24 8.54 3hesA1 VAL 176 HA 0.16 0.03 0.41 -0.75 4.13 3.98 3hesA1 VAL 176 HB 0.04 0.05 0.10 -0.04 2.12 2.27 3hesA1 VAL 176 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 3hesA1 VAL 176 HG23 0.07 0.02 -0.06 -0.04 0.95 0.93 3hesA1 HIS 177 H 0.14 0.54 -0.07 -0.55 8.41 8.47 3hesA1 HIS 177 HA -0.01 -0.00 0.50 -0.75 4.63 4.36 3hesA1 HIS 177 HB2 -0.01 0.04 0.17 -0.04 3.26 3.43 3hesA1 HIS 177 HB3 0.00 0.05 0.23 -0.04 3.20 3.43 3hesA1 HIS 177 HD2 -0.00 0.03 -0.06 -0.04 6.97 6.90 3hesA1 HIS 177 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3hesA1 ASP 178 H 0.06 0.52 -0.14 -0.55 8.40 8.29 3hesA1 ASP 178 HA -0.15 0.01 0.43 -0.75 4.63 4.16 3hesA1 ASP 178 HB2 -0.07 0.12 0.23 -0.04 2.71 2.94 3hesA1 ASP 178 HB3 -0.05 -0.06 -0.01 -0.04 2.70 2.55 3hesA1 CYS 179 H -0.15 0.64 0.04 -0.55 8.50 8.49 3hesA1 CYS 179 HA -0.08 0.15 0.61 -0.75 4.58 4.49 3hesA1 CYS 179 HB2 -0.28 -0.03 0.20 -0.04 2.97 2.81 3hesA1 CYS 179 HB3 -0.03 0.02 0.20 -0.04 2.97 3.13 3hesA1 VAL 180 H -0.07 0.65 -0.20 -0.55 8.24 8.08 3hesA1 VAL 180 HA -0.04 -0.01 0.35 -0.75 4.13 3.68 3hesA1 VAL 180 HB -0.08 0.16 0.19 -0.04 2.12 2.36 3hesA1 VAL 180 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.71 3hesA1 VAL 180 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3hesA1 ASN 181 H -0.19 0.55 -0.01 -0.55 8.53 8.34 3hesA1 ASN 181 HA -0.11 -0.01 0.44 -0.75 4.76 4.32 3hesA1 ASN 181 HB2 -0.22 0.10 0.23 -0.04 2.88 2.96 3hesA1 ASN 181 HB3 -0.14 -0.04 0.00 -0.04 2.79 2.57 3hesA1 ASN 181 HD21 -0.49 -0.07 -0.00 -0.04 7.03 6.44 3hesA1 ASN 181 HD22 -0.55 0.00 -0.04 -0.04 7.74 7.11 3hesA1 ILE 182 H -0.16 0.73 -0.08 -0.55 8.25 8.19 3hesA1 ILE 182 HA -0.29 -0.01 0.26 -0.75 4.18 3.39 3hesA1 ILE 182 HB -0.24 0.11 0.02 -0.04 1.89 1.73 3hesA1 ILE 182 HG12 -0.43 -0.06 -0.04 -0.04 1.49 0.93 3hesA1 ILE 182 HG13 -0.20 0.21 0.12 -0.04 1.21 1.30 3hesA1 ILE 182 HG23 -1.17 -0.03 -0.17 -0.04 0.93 -0.48 3hesA1 ILE 182 HD13 -0.11 -0.02 -0.25 -0.04 0.88 0.46 3hesA1 THR 183 H -0.06 0.68 -0.03 -0.55 8.28 8.31 3hesA1 THR 183 HA 0.16 -0.05 0.49 -0.75 4.39 4.24 3hesA1 THR 183 HB 0.01 0.11 0.20 -0.04 4.32 4.61 3hesA1 THR 183 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 3hesA1 ILE 184 H -0.03 0.55 -0.13 -0.55 8.25 8.09 3hesA1 ILE 184 HA 0.03 0.04 0.54 -0.75 4.18 4.03 3hesA1 ILE 184 HB -0.04 0.15 0.16 -0.04 1.89 2.13 3hesA1 ILE 184 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 3hesA1 ILE 184 HG13 -0.03 0.03 0.07 -0.04 1.21 1.23 3hesA1 ILE 184 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3hesA1 ILE 184 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 3hesA1 LYS 185 H -0.06 0.64 -0.04 -0.55 8.42 8.40 3hesA1 LYS 185 HA -0.02 0.00 0.48 -0.75 4.32 4.02 3hesA1 LYS 185 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 3hesA1 LYS 185 HB3 -0.12 0.09 0.17 -0.04 1.79 1.88 3hesA1 LYS 185 HG2 -0.08 -0.00 -0.20 -0.04 1.46 1.14 3hesA1 LYS 185 HG3 -0.04 -0.05 0.00 -0.04 1.46 1.33 3hesA1 LYS 185 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.56 3hesA1 LYS 185 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3hesA1 LYS 185 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.85 3hesA1 LYS 185 HE3 -0.10 0.00 -0.05 -0.04 2.99 2.80 3hesA1 GLN 186 H -0.11 0.72 -0.09 -0.55 8.47 8.45 3hesA1 GLN 186 HA -0.11 -0.01 0.41 -0.75 4.36 3.89 3hesA1 GLN 186 HB2 -0.40 0.17 0.15 -0.04 2.15 2.03 3hesA1 GLN 186 HB3 -0.10 0.05 0.08 -0.04 2.02 2.02 3hesA1 GLN 186 HG2 -1.07 -0.02 -0.01 -0.04 2.40 1.26 3hesA1 GLN 186 HG3 -0.18 -0.03 -0.01 -0.04 2.39 2.14 3hesA1 GLN 186 HE21 -0.06 -0.00 0.02 -0.04 6.97 6.88 3hesA1 GLN 186 HE22 -0.07 -0.02 0.05 -0.04 7.69 7.60 3hesA1 HIS 187 H 0.12 0.49 -0.23 -0.55 8.41 8.25 3hesA1 HIS 187 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 3hesA1 HIS 187 HB2 0.06 0.07 0.17 -0.04 3.26 3.53 3hesA1 HIS 187 HB3 0.03 0.11 0.16 -0.04 3.20 3.45 3hesA1 HIS 187 HD2 0.08 -0.04 0.05 -0.04 6.97 7.01 3hesA1 HIS 187 HE1 0.10 -0.00 -0.05 -0.04 7.75 7.75 3hesA1 THR 188 H 0.07 0.43 -0.23 -0.55 8.28 8.00 3hesA1 THR 188 HA -0.01 0.06 0.43 -0.75 4.39 4.11 3hesA1 THR 188 HB -0.00 0.07 0.11 -0.04 4.32 4.46 3hesA1 THR 188 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3hesA1 VAL 189 H -0.03 0.41 -0.13 -0.55 8.24 7.94 3hesA1 VAL 189 HA -0.03 -0.00 0.42 -0.75 4.13 3.77 3hesA1 VAL 189 HB -0.04 0.13 0.24 -0.04 2.12 2.41 3hesA1 VAL 189 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 3hesA1 VAL 189 HG23 -0.03 0.05 0.07 -0.04 0.95 1.00 3hesA1 THR 190 H -0.04 0.76 0.05 -0.55 8.28 8.50 3hesA1 THR 190 HA -0.03 -0.07 0.27 -0.75 4.39 3.81 3hesA1 THR 190 HB -0.07 0.08 0.09 -0.04 4.32 4.38 3hesA1 THR 190 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.11 3hesA1 THR 191 H -0.18 0.55 -0.42 -0.55 8.28 7.68 3hesA1 THR 191 HA -0.09 -0.01 0.71 -0.75 4.39 4.25 3hesA1 THR 191 HB -0.19 0.08 0.17 -0.04 4.32 4.34 3hesA1 THR 191 HG23 -0.05 -0.02 0.08 -0.04 1.22 1.19 3hesA1 THR 192 H -0.04 0.36 -0.50 -0.55 8.28 7.55 3hesA1 THR 192 HA -0.02 0.13 0.77 -0.75 4.39 4.52 3hesA1 THR 192 HB -0.02 0.17 0.15 -0.04 4.32 4.57 3hesA1 THR 192 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 3hesA1 THR 193 H -0.03 0.09 -0.21 -0.55 8.28 7.58 3hesA1 THR 193 HA -0.01 0.09 0.30 -0.75 4.39 4.01 3hesA1 THR 193 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 3hesA1 THR 193 HG23 -0.01 0.03 0.07 -0.04 1.22 1.26 3hesA1 SER 198 HA 0.03 0.01 0.08 -0.75 4.49 3.86 3hesA1 SER 198 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 3hesA1 SER 198 HB3 0.01 -0.37 0.13 -0.04 3.93 3.65 3hesA1 THR 199 H 0.05 0.01 0.10 -0.55 8.28 7.90 3hesA1 THR 199 HA 0.01 0.16 0.30 -0.75 4.39 4.10 3hesA1 THR 199 HB -0.02 -0.08 0.17 -0.04 4.32 4.34 3hesA1 THR 199 HG23 0.03 0.08 0.09 -0.04 1.22 1.37 3hesA1 GLU 200 H -0.02 0.21 0.15 -0.55 8.60 8.39 3hesA1 GLU 200 HA -0.01 0.16 0.48 -0.75 4.29 4.16 3hesA1 GLU 200 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 3hesA1 GLU 200 HB3 -0.03 0.04 0.00 -0.04 1.99 1.95 3hesA1 GLU 200 HG2 -0.02 0.06 0.06 -0.04 2.34 2.41 3hesA1 GLU 200 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 3hesA1 THR 201 H -0.07 0.08 -0.10 -0.55 8.28 7.65 3hesA1 THR 201 HA -0.11 0.07 0.45 -0.75 4.39 4.05 3hesA1 THR 201 HB -0.24 -0.01 0.05 -0.04 4.32 4.09 3hesA1 THR 201 HG23 -0.49 0.02 -0.13 -0.04 1.22 0.58 3hesA1 ASP 202 H -0.02 0.03 -0.31 -0.55 8.40 7.55 3hesA1 ASP 202 HA 0.20 0.03 0.36 -0.75 4.63 4.47 3hesA1 ASP 202 HB2 0.10 0.06 -0.09 -0.04 2.71 2.74 3hesA1 ASP 202 HB3 0.22 0.11 -0.13 -0.04 2.70 2.86 3hesA1 VAL 203 H 0.01 0.44 -0.17 -0.55 8.24 7.97 3hesA1 VAL 203 HA 0.00 0.08 0.46 -0.75 4.13 3.92 3hesA1 VAL 203 HB -0.01 0.05 0.18 -0.04 2.12 2.30 3hesA1 VAL 203 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3hesA1 VAL 203 HG23 0.02 0.05 0.01 -0.04 0.95 1.00 3hesA1 LYS 204 H -0.04 0.52 -0.15 -0.55 8.42 8.20 3hesA1 LYS 204 HA -0.03 0.02 0.45 -0.75 4.32 4.01 3hesA1 LYS 204 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 3hesA1 LYS 204 HB3 -0.09 0.09 0.16 -0.04 1.79 1.91 3hesA1 LYS 204 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.26 3hesA1 LYS 204 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 3hesA1 LYS 204 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 3hesA1 LYS 204 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.51 3hesA1 LYS 204 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 3hesA1 LYS 204 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 3hesA1 MET 205 H -0.08 0.56 -0.06 -0.55 8.47 8.35 3hesA1 MET 205 HA -0.06 -0.01 0.42 -0.75 4.52 4.11 3hesA1 MET 205 HB2 -0.08 0.08 0.12 -0.04 2.15 2.23 3hesA1 MET 205 HB3 0.03 0.01 -0.01 -0.04 2.03 2.02 3hesA1 MET 205 HG2 -0.03 0.17 -0.02 -0.04 2.63 2.70 3hesA1 MET 205 HG3 0.42 -0.01 -0.11 -0.04 2.56 2.81 3hesA1 MET 205 HE3 -0.64 -0.04 -0.12 -0.04 2.10 1.26 3hesA1 MET 206 H -0.27 0.64 -0.15 -0.55 8.47 8.14 3hesA1 MET 206 HA -0.54 0.01 0.34 -0.75 4.52 3.58 3hesA1 MET 206 HB2 -0.12 0.20 0.23 -0.04 2.15 2.41 3hesA1 MET 206 HB3 -0.14 -0.03 -0.04 -0.04 2.03 1.79 3hesA1 MET 206 HG2 -0.26 -0.05 0.03 -0.04 2.63 2.31 3hesA1 MET 206 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 3hesA1 MET 206 HE3 -0.28 0.01 -0.01 -0.04 2.10 1.77 3hesA1 GLU 207 H -0.10 0.56 -0.13 -0.55 8.60 8.38 3hesA1 GLU 207 HA -0.06 0.04 0.53 -0.75 4.29 4.03 3hesA1 GLU 207 HB2 -0.03 -0.07 0.04 -0.04 2.09 1.99 3hesA1 GLU 207 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 3hesA1 GLU 207 HG2 -0.04 0.25 0.23 -0.04 2.34 2.74 3hesA1 GLU 207 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 3hesA1 ARG 208 H -0.05 0.50 -0.18 -0.55 8.46 8.17 3hesA1 ARG 208 HA -0.04 -0.01 0.44 -0.75 4.34 3.97 3hesA1 ARG 208 HB2 0.07 0.07 0.13 -0.04 1.90 2.12 3hesA1 ARG 208 HB3 -0.03 0.08 0.07 -0.04 1.80 1.88 3hesA1 ARG 208 HG2 -0.23 -0.04 -0.06 -0.04 1.67 1.30 3hesA1 ARG 208 HG3 -0.15 -0.02 -0.05 -0.04 1.67 1.41 3hesA1 ARG 208 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 3hesA1 ARG 208 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 3hesA1 VAL 209 H -0.11 0.62 -0.05 -0.55 8.24 8.15 3hesA1 VAL 209 HA -0.04 0.02 0.40 -0.75 4.13 3.75 3hesA1 VAL 209 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 3hesA1 VAL 209 HG13 -0.06 0.04 0.01 -0.04 0.97 0.92 3hesA1 VAL 209 HG23 0.14 0.00 0.02 -0.04 0.95 1.07 3hesA1 VAL 210 H -0.07 0.63 -0.10 -0.55 8.24 8.15 3hesA1 VAL 210 HA -0.00 0.03 0.35 -0.75 4.13 3.76 3hesA1 VAL 210 HB -0.05 0.06 0.17 -0.04 2.12 2.27 3hesA1 VAL 210 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.79 3hesA1 VAL 210 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 3hesA1 GLU 211 H -0.03 0.61 -0.12 -0.55 8.60 8.51 3hesA1 GLU 211 HA 0.00 -0.01 0.40 -0.75 4.29 3.94 3hesA1 GLU 211 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 3hesA1 GLU 211 HB3 -0.03 0.11 0.13 -0.04 1.99 2.16 3hesA1 GLU 211 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.03 3hesA1 GLU 211 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 3hesA1 GLN 212 H -0.03 0.52 -0.22 -0.55 8.47 8.19 3hesA1 GLN 212 HA -0.01 -0.03 0.49 -0.75 4.36 4.06 3hesA1 GLN 212 HB2 -0.03 0.17 0.18 -0.04 2.15 2.43 3hesA1 GLN 212 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.92 3hesA1 GLN 212 HG2 -0.05 -0.08 0.04 -0.04 2.40 2.27 3hesA1 GLN 212 HG3 -0.08 0.13 0.05 -0.04 2.39 2.44 3hesA1 GLN 212 HE21 -0.14 0.02 0.01 -0.04 6.97 6.83 3hesA1 GLN 212 HE22 -0.14 -0.03 -0.01 -0.04 7.69 7.46 3hesA1 MET 213 H 0.01 0.68 -0.07 -0.55 8.47 8.54 3hesA1 MET 213 HA 0.02 0.01 0.44 -0.75 4.52 4.24 3hesA1 MET 213 HB2 0.03 0.10 0.04 -0.04 2.15 2.27 3hesA1 MET 213 HB3 0.03 -0.08 -0.13 -0.04 2.03 1.81 3hesA1 MET 213 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 3hesA1 MET 213 HG3 0.03 0.18 0.04 -0.04 2.56 2.77 3hesA1 MET 213 HE3 0.03 0.01 -0.31 -0.04 2.10 1.79 3hesA1 CYS 214 H 0.04 0.70 -0.21 -0.55 8.50 8.48 3hesA1 CYS 214 HA 0.13 -0.00 0.42 -0.75 4.58 4.37 3hesA1 CYS 214 HB2 0.06 0.15 0.16 -0.04 2.97 3.30 3hesA1 CYS 214 HB3 0.13 -0.11 -0.00 -0.04 2.97 2.95 3hesA1 ILE 215 H 0.05 0.56 -0.14 -0.55 8.25 8.16 3hesA1 ILE 215 HA 0.09 -0.02 0.61 -0.75 4.18 4.10 3hesA1 ILE 215 HB 0.02 0.19 0.20 -0.04 1.89 2.26 3hesA1 ILE 215 HG12 0.01 -0.10 0.05 -0.04 1.49 1.40 3hesA1 ILE 215 HG13 0.03 0.11 0.10 -0.04 1.21 1.42 3hesA1 ILE 215 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 3hesA1 ILE 215 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3hesA1 THR 216 H 0.03 0.59 -0.08 -0.55 8.28 8.27 3hesA1 THR 216 HA -0.00 -0.01 0.48 -0.75 4.39 4.10 3hesA1 THR 216 HB 0.01 0.21 0.17 -0.04 4.32 4.67 3hesA1 THR 216 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 3hesA1 GLN 217 H 0.04 0.61 -0.18 -0.55 8.47 8.39 3hesA1 GLN 217 HA -0.09 0.00 0.43 -0.75 4.36 3.95 3hesA1 GLN 217 HB2 0.03 0.11 0.08 -0.04 2.15 2.32 3hesA1 GLN 217 HB3 0.18 0.08 0.05 -0.04 2.02 2.29 3hesA1 GLN 217 HG2 -0.26 0.02 -0.10 -0.04 2.40 2.01 3hesA1 GLN 217 HG3 -0.43 -0.07 -0.09 -0.04 2.39 1.76 3hesA1 GLN 217 HE21 -0.05 -0.03 0.04 -0.04 6.97 6.89 3hesA1 GLN 217 HE22 -0.37 -0.02 -0.01 -0.04 7.69 7.24 3hesA1 TYR 218 H 0.06 0.56 -0.22 -0.55 8.29 8.13 3hesA1 TYR 218 HA -1.18 -0.02 0.45 -0.75 4.56 3.06 3hesA1 TYR 218 HB2 -0.47 0.01 0.11 -0.04 3.06 2.66 3hesA1 TYR 218 HB3 -0.20 0.15 0.20 -0.04 2.98 3.08 3hesA1 TYR 218 HD2 -0.69 0.06 -0.08 -0.04 7.15 6.40 3hesA1 TYR 218 HE2 -0.14 0.02 -0.14 -0.04 6.85 6.55 3hesA1 GLU 219 H -0.08 0.54 -0.21 -0.55 8.60 8.30 3hesA1 GLU 219 HA -0.26 -0.02 0.43 -0.75 4.29 3.70 3hesA1 GLU 219 HB2 -0.06 0.19 0.22 -0.04 2.09 2.39 3hesA1 GLU 219 HB3 -0.07 -0.05 0.04 -0.04 1.99 1.87 3hesA1 GLU 219 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 3hesA1 GLU 219 HG3 0.05 0.06 0.05 -0.04 2.34 2.46 3hesA1 ARG 220 H -0.15 0.58 -0.04 -0.55 8.46 8.29 3hesA1 ARG 220 HA -0.12 0.00 0.46 -0.75 4.34 3.93 3hesA1 ARG 220 HB2 -0.15 0.14 0.21 -0.04 1.90 2.06 3hesA1 ARG 220 HB3 -0.10 -0.06 0.00 -0.04 1.80 1.61 3hesA1 ARG 220 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.57 3hesA1 ARG 220 HG3 -0.07 0.14 0.07 -0.04 1.67 1.77 3hesA1 ARG 220 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 3hesA1 ARG 220 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.09 3hesA1 GLU 221 H -0.34 0.66 -0.09 -0.55 8.60 8.29 3hesA1 GLU 221 HA -0.15 0.02 0.39 -0.75 4.29 3.80 3hesA1 GLU 221 HB2 -0.52 0.05 0.12 -0.04 2.09 1.69 3hesA1 GLU 221 HB3 -0.15 -0.09 0.04 -0.04 1.99 1.75 3hesA1 GLU 221 HG2 -0.36 0.25 0.05 -0.04 2.34 2.24 3hesA1 GLU 221 HG3 -0.23 -0.05 -0.05 -0.04 2.34 1.96 3hesA1 SER 222 H -0.60 0.72 -0.03 -0.55 8.46 8.00 3hesA1 SER 222 HA -0.25 0.04 0.37 -0.75 4.49 3.90 3hesA1 SER 222 HB2 -0.33 -0.02 0.03 -0.04 3.95 3.59 3hesA1 SER 222 HB3 -1.11 -0.08 0.08 -0.04 3.93 2.78 3hesA1 GLN 223 H -0.23 0.49 -0.24 -0.55 8.47 7.94 3hesA1 GLN 223 HA -0.06 0.06 0.64 -0.75 4.36 4.25 3hesA1 GLN 223 HB2 -0.11 0.22 0.18 -0.04 2.15 2.40 3hesA1 GLN 223 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.90 3hesA1 GLN 223 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.33 3hesA1 GLN 223 HG3 -0.08 -0.05 -0.02 -0.04 2.39 2.20 3hesA1 GLN 223 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 3hesA1 GLN 223 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 3hesA1 ALA 224 H -0.18 0.56 -0.02 -0.55 8.40 8.21 3hesA1 ALA 224 HA -0.39 0.00 0.45 -0.75 4.34 3.65 3hesA1 ALA 224 HB3 -0.13 -0.01 0.11 -0.04 1.41 1.35 3hesA1 TYR 225 H -0.11 0.43 -0.35 -0.55 8.29 7.71 3hesA1 TYR 225 HA -0.19 -0.02 0.38 -0.75 4.56 3.98 3hesA1 TYR 225 HB2 -0.13 0.07 0.11 -0.04 3.06 3.06 3hesA1 TYR 225 HB3 -0.15 0.14 0.07 -0.04 2.98 3.01 3hesA1 TYR 225 HD2 -0.04 0.10 -0.07 -0.04 7.15 7.10 3hesA1 TYR 225 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 3hesA1 TYR 226 H -0.26 0.22 -0.64 -0.55 8.29 7.05 3hesA1 TYR 226 HA -0.02 0.03 0.19 -0.75 4.56 4.01 3hesA1 TYR 226 HB2 -0.12 0.14 0.24 -0.04 3.06 3.28 3hesA1 TYR 226 HB3 -0.05 -0.11 0.09 -0.04 2.98 2.87 3hesA1 TYR 226 HD2 -0.06 -0.04 -0.02 -0.04 7.15 6.99 3hesA1 TYR 226 HE2 -0.03 -0.09 -0.00 -0.04 6.85 6.69