============================================================================= 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 1 0.840 9.648 -12.255 7.847 -99.200 -91.000 HIS 8 0.900 8.989 -13.687 3.551 -99.200 -91.000 HIS 11 0.900 15.139 -11.264 0.761 -99.200 -91.000 TYR 22 0.840 12.709 -3.271 -3.990 -99.200 -91.000 PHE 29 1.000 7.816 9.067 2.860 -99.200 -91.000 HIS 35 0.900 18.150 7.484 -3.826 -99.200 -91.000 TRP 45 1.040 8.484 9.338 -9.073 -99.200 -91.000 TRP6 45 1.020 8.786 9.076 -6.705 -99.200 -91.000 PHE 48 1.000 7.220 4.747 -4.199 -99.200 -91.000 TRP 51 1.040 2.109 1.031 -4.095 -99.200 -91.000 TRP6 51 1.020 2.221 1.625 -1.768 -99.200 -91.000 HIS 53 0.900 -3.722 8.764 -6.731 -99.200 -91.000 HIS 54 0.900 -3.590 4.368 -7.386 -99.200 -91.000 TRP 55 1.040 0.258 4.593 1.686 -99.200 -91.000 TRP6 55 1.020 0.635 6.831 2.474 -99.200 -91.000 PHE 58 1.000 -6.916 1.179 2.003 -99.200 -91.000 HIS 63 0.900 -7.034 8.877 8.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iieA12 TYR 118 HA -0.05 0.07 0.11 -0.75 4.56 3.93 1iieA12 TYR 118 HB2 -0.06 -0.37 -0.03 -0.04 3.06 2.56 1iieA12 TYR 118 HB3 -0.06 0.08 -0.15 -0.04 2.98 2.81 1iieA12 TYR 118 HD2 -0.05 -0.10 -0.41 -0.04 7.15 6.55 1iieA12 TYR 118 HE2 -0.16 0.05 0.01 -0.04 6.85 6.72 1iieA12 GLY 119 H 0.01 0.23 0.05 -0.55 8.43 8.17 1iieA12 GLY 119 HA2 -0.02 0.10 0.40 -0.51 4.01 3.98 1iieA12 GLY 119 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.85 1iieA12 ASN 120 H -0.02 0.06 0.37 -0.55 8.53 8.39 1iieA12 ASN 120 HA -0.04 0.20 0.58 -0.75 4.76 4.75 1iieA12 ASN 120 HB2 -0.03 -0.05 0.23 -0.04 2.88 2.99 1iieA12 ASN 120 HB3 -0.02 -0.17 0.23 -0.04 2.79 2.79 1iieA12 ASN 120 HD21 -0.05 -0.03 0.05 -0.04 7.03 6.96 1iieA12 ASN 120 HD22 -0.04 0.06 0.03 -0.04 7.74 7.75 1iieA12 MET 121 H -0.07 0.25 -1.28 -0.55 8.47 6.82 1iieA12 MET 121 HA -0.53 0.17 0.17 -0.75 4.52 3.58 1iieA12 MET 121 HB2 -0.11 0.21 0.08 -0.04 2.15 2.29 1iieA12 MET 121 HB3 -0.27 -0.02 0.12 -0.04 2.03 1.81 1iieA12 MET 121 HG2 -0.19 0.05 -0.21 -0.04 2.63 2.25 1iieA12 MET 121 HG3 -0.10 0.00 -0.44 -0.04 2.56 1.98 1iieA12 MET 121 HE3 -0.17 0.00 -0.03 -0.04 2.10 1.87 1iieA12 THR 122 H 0.07 -0.08 -0.57 -0.55 8.28 7.16 1iieA12 THR 122 HA 0.36 0.14 0.53 -0.75 4.39 4.67 1iieA12 THR 122 HB 0.05 -0.07 -0.00 -0.04 4.32 4.26 1iieA12 THR 122 HG23 0.09 -0.00 -0.05 -0.04 1.22 1.22 1iieA12 GLU 123 H 0.01 0.32 0.09 -0.55 8.60 8.48 1iieA12 GLU 123 HA -0.08 0.11 0.39 -0.75 4.29 3.96 1iieA12 GLU 123 HB2 -0.05 -0.08 0.19 -0.04 2.09 2.11 1iieA12 GLU 123 HB3 -0.11 0.09 0.08 -0.04 1.99 2.01 1iieA12 GLU 123 HG2 -0.08 0.06 0.07 -0.04 2.34 2.34 1iieA12 GLU 123 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.36 1iieA12 ASP 124 H 0.00 0.04 -0.48 -0.55 8.40 7.42 1iieA12 ASP 124 HA -0.21 0.16 0.48 -0.75 4.63 4.31 1iieA12 ASP 124 HB2 0.07 0.10 -0.11 -0.04 2.71 2.73 1iieA12 ASP 124 HB3 -0.16 0.07 -0.15 -0.04 2.70 2.42 1iieA12 HIS 125 H 0.06 0.15 -0.23 -0.55 8.41 7.84 1iieA12 HIS 125 HA -0.36 0.14 0.60 -0.75 4.63 4.26 1iieA12 HIS 125 HB2 -0.75 -0.02 0.00 -0.04 3.26 2.45 1iieA12 HIS 125 HB3 -0.17 0.08 0.08 -0.04 3.20 3.16 1iieA12 HIS 125 HD2 -0.15 0.01 -0.08 -0.04 6.97 6.71 1iieA12 HIS 125 HE1 -0.21 0.01 0.00 -0.04 7.75 7.50 1iieA12 VAL 126 H -0.06 0.55 -0.07 -0.55 8.24 8.11 1iieA12 VAL 126 HA -0.08 0.13 0.56 -0.75 4.13 3.99 1iieA12 VAL 126 HB -0.07 -0.05 0.05 -0.04 2.12 2.01 1iieA12 VAL 126 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.77 1iieA12 VAL 126 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1iieA12 MET 127 H -0.18 0.34 -0.21 -0.55 8.47 7.87 1iieA12 MET 127 HA -0.45 0.05 0.39 -0.75 4.52 3.75 1iieA12 MET 127 HB2 -0.38 0.07 0.21 -0.04 2.15 2.00 1iieA12 MET 127 HB3 -0.18 -0.02 0.22 -0.04 2.03 2.01 1iieA12 MET 127 HG2 -0.05 -0.00 -0.23 -0.04 2.63 2.31 1iieA12 MET 127 HG3 -0.65 -0.02 0.01 -0.04 2.56 1.86 1iieA12 MET 127 HE3 -0.19 0.00 -0.02 -0.04 2.10 1.85 1iieA12 HIS 128 H -0.08 0.22 -0.53 -0.55 8.41 7.47 1iieA12 HIS 128 HA -0.09 0.09 0.41 -0.75 4.63 4.28 1iieA12 HIS 128 HB2 -0.24 0.05 0.09 -0.04 3.26 3.12 1iieA12 HIS 128 HB3 -0.16 -0.00 -0.02 -0.04 3.20 2.98 1iieA12 HIS 128 HD2 -0.08 -0.03 0.00 -0.04 6.97 6.82 1iieA12 HIS 128 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.62 1iieA12 LEU 129 H -0.11 0.23 -0.48 -0.55 8.37 7.47 1iieA12 LEU 129 HA -0.08 0.03 0.37 -0.75 4.35 3.91 1iieA12 LEU 129 HB2 -0.12 0.07 0.28 -0.04 1.64 1.82 1iieA12 LEU 129 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1iieA12 LEU 129 HG -0.11 -0.02 0.06 -0.04 1.64 1.53 1iieA12 LEU 129 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.89 1iieA12 LEU 129 HD23 -0.28 0.02 0.02 -0.04 0.89 0.61 1iieA12 LEU 130 H -0.04 0.26 -0.76 -0.55 8.37 7.29 1iieA12 LEU 130 HA 0.03 0.07 0.71 -0.75 4.35 4.40 1iieA12 LEU 130 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1iieA12 LEU 130 HB3 0.18 -0.07 0.05 -0.04 1.64 1.75 1iieA12 LEU 130 HG -0.02 -0.01 -0.13 -0.04 1.64 1.44 1iieA12 LEU 130 HD13 -0.09 -0.07 -0.14 -0.04 0.93 0.58 1iieA12 LEU 130 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1iieA12 GLN 131 H 0.01 0.28 -0.14 -0.55 8.47 8.08 1iieA12 GLN 131 HA 0.06 0.13 0.55 -0.75 4.36 4.34 1iieA12 GLN 131 HB2 -0.03 -0.02 0.26 -0.04 2.15 2.32 1iieA12 GLN 131 HB3 -0.04 -0.05 0.11 -0.04 2.02 1.99 1iieA12 GLN 131 HG2 0.09 0.05 0.06 -0.04 2.40 2.56 1iieA12 GLN 131 HG3 0.10 0.13 0.03 -0.04 2.39 2.60 1iieA12 GLN 131 HE21 0.12 0.01 -0.03 -0.04 6.97 7.03 1iieA12 GLN 131 HE22 0.07 -0.06 -0.05 -0.04 7.69 7.61 1iieA12 ASN 132 H -0.01 0.07 -0.61 -0.55 8.53 7.44 1iieA12 ASN 132 HA -0.03 0.16 0.73 -0.75 4.76 4.87 1iieA12 ASN 132 HB2 -0.04 0.09 0.05 -0.04 2.88 2.94 1iieA12 ASN 132 HB3 -0.03 -0.03 -0.06 -0.04 2.79 2.62 1iieA12 ASN 132 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1iieA12 ASN 132 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 1iieA12 ALA 133 H -0.00 0.12 -0.14 -0.55 8.40 7.83 1iieA12 ALA 133 HA -0.00 0.04 0.47 -0.75 4.34 4.10 1iieA12 ALA 133 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1iieA12 ASP 134 H 0.01 0.31 -0.28 -0.55 8.40 7.89 1iieA12 ASP 134 HA 0.00 0.24 0.91 -0.75 4.63 5.03 1iieA12 ASP 134 HB2 0.02 0.14 0.12 -0.04 2.71 2.94 1iieA12 ASP 134 HB3 0.00 -0.16 -0.04 -0.04 2.70 2.46 1iieA12 PRO 135 HA -0.01 0.22 0.44 -0.51 4.44 4.58 1iieA12 PRO 135 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 1iieA12 PRO 135 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1iieA12 PRO 135 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.96 1iieA12 PRO 135 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 1iieA12 PRO 135 HD2 -0.00 0.05 0.17 -0.04 3.68 3.85 1iieA12 PRO 135 HD3 -0.00 0.26 0.04 -0.04 3.65 3.90 1iieA12 LEU 136 H -0.01 0.03 -0.63 -0.55 8.37 7.22 1iieA12 LEU 136 HA -0.02 0.23 0.79 -0.75 4.35 4.60 1iieA12 LEU 136 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 1iieA12 LEU 136 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 1iieA12 LEU 136 HG -0.01 -0.09 -0.42 -0.04 1.64 1.08 1iieA12 LEU 136 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1iieA12 LEU 136 HD23 -0.01 0.06 -0.07 -0.04 0.89 0.83 1iieA12 LYS 137 H -0.00 0.34 -0.21 -0.55 8.42 8.00 1iieA12 LYS 137 HA -0.13 0.05 0.74 -0.75 4.32 4.22 1iieA12 LYS 137 HB2 0.06 0.24 0.13 -0.04 1.87 2.26 1iieA12 LYS 137 HB3 0.10 -0.05 -0.10 -0.04 1.79 1.70 1iieA12 LYS 137 HG2 -0.01 -0.12 -0.09 -0.04 1.46 1.20 1iieA12 LYS 137 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 1iieA12 LYS 137 HD2 -0.22 0.00 0.07 -0.04 1.69 1.51 1iieA12 LYS 137 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 1iieA12 LYS 137 HE2 0.08 0.01 -0.02 -0.04 2.99 3.01 1iieA12 LYS 137 HE3 -0.08 -0.03 0.00 -0.04 2.99 2.83 1iieA12 VAL 138 H -0.32 0.18 0.18 -0.55 8.24 7.72 1iieA12 VAL 138 HA -0.02 0.17 0.85 -0.75 4.13 4.38 1iieA12 VAL 138 HB -0.13 -0.03 0.03 -0.04 2.12 1.96 1iieA12 VAL 138 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1iieA12 VAL 138 HG23 -0.04 0.04 -0.32 -0.04 0.95 0.58 1iieA12 TYR 139 H 0.17 0.19 -0.04 -0.55 8.29 8.06 1iieA12 TYR 139 HA -0.07 0.21 0.97 -0.75 4.56 4.92 1iieA12 TYR 139 HB2 -0.05 -0.03 0.15 -0.04 3.06 3.10 1iieA12 TYR 139 HB3 -0.08 0.01 0.08 -0.04 2.98 2.95 1iieA12 TYR 139 HD2 -0.10 0.01 -0.10 -0.04 7.15 6.92 1iieA12 TYR 139 HE2 -0.11 0.05 -0.16 -0.04 6.85 6.59 1iieA12 PRO 140 HA 0.01 0.08 0.32 -0.51 4.44 4.34 1iieA12 PRO 140 HB2 -0.08 0.03 -0.17 -0.04 2.28 2.02 1iieA12 PRO 140 HB3 0.06 0.04 0.00 -0.04 2.02 2.09 1iieA12 PRO 140 HG2 -0.04 -0.02 -0.04 -0.04 2.03 1.89 1iieA12 PRO 140 HG3 0.09 0.05 -0.06 -0.04 2.03 2.07 1iieA12 PRO 140 HD2 -0.08 0.17 0.14 -0.04 3.68 3.87 1iieA12 PRO 140 HD3 -0.04 0.11 -0.21 -0.04 3.65 3.46 1iieA12 PRO 141 HA -0.03 0.10 0.39 -0.51 4.44 4.39 1iieA12 PRO 141 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.29 1iieA12 PRO 141 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1iieA12 PRO 141 HG2 -0.02 -0.01 0.12 -0.04 2.03 2.08 1iieA12 PRO 141 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1iieA12 PRO 141 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1iieA12 PRO 141 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 1iieA12 LEU 142 H -0.08 0.34 0.23 -0.55 8.37 8.32 1iieA12 LEU 142 HA -0.26 -0.01 0.44 -0.75 4.35 3.76 1iieA12 LEU 142 HB2 -0.01 -0.00 0.18 -0.04 1.64 1.77 1iieA12 LEU 142 HB3 -0.03 -0.13 0.10 -0.04 1.64 1.54 1iieA12 LEU 142 HG -0.08 0.35 0.14 -0.04 1.64 2.02 1iieA12 LEU 142 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1iieA12 LEU 142 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.62 1iieA12 LYS 143 H -0.07 0.24 0.24 -0.55 8.42 8.28 1iieA12 LYS 143 HA -0.01 0.18 0.75 -0.75 4.32 4.49 1iieA12 LYS 143 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1iieA12 LYS 143 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 1iieA12 LYS 143 HG2 -0.03 -0.11 -0.68 -0.04 1.46 0.60 1iieA12 LYS 143 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.42 1iieA12 LYS 143 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1iieA12 LYS 143 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1iieA12 LYS 143 HE2 -0.01 0.04 -0.13 -0.04 2.99 2.85 1iieA12 LYS 143 HE3 -0.02 -0.07 -0.17 -0.04 2.99 2.70 1iieA12 GLY 144 H 0.01 -0.05 -0.04 -0.55 8.43 7.80 1iieA12 GLY 144 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 1iieA12 GLY 144 HA3 0.04 -0.07 0.32 -0.51 4.01 3.80 1iieA12 SER 145 H 0.05 0.05 0.15 -0.55 8.46 8.17 1iieA12 SER 145 HA 0.08 0.28 0.67 -0.75 4.49 4.76 1iieA12 SER 145 HB2 0.05 -0.11 0.09 -0.04 3.95 3.94 1iieA12 SER 145 HB3 0.07 0.08 0.14 -0.04 3.93 4.18 1iieA12 PHE 146 H 0.22 0.24 0.15 -0.55 8.34 8.39 1iieA12 PHE 146 HA 0.03 0.09 0.32 -0.75 4.62 4.30 1iieA12 PHE 146 HB2 0.02 0.07 0.14 -0.04 3.15 3.34 1iieA12 PHE 146 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 1iieA12 PHE 146 HD2 0.04 -0.02 0.03 -0.04 7.28 7.28 1iieA12 PHE 146 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1iieA12 PHE 146 HZ -0.25 0.04 -0.03 -0.04 7.32 7.03 1iieA12 PRO 147 HA -0.24 0.14 0.44 -0.51 4.44 4.27 1iieA12 PRO 147 HB2 -0.04 0.06 -0.00 -0.04 2.28 2.26 1iieA12 PRO 147 HB3 -0.09 0.08 0.07 -0.04 2.02 2.04 1iieA12 PRO 147 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1iieA12 PRO 147 HG3 0.01 0.11 0.02 -0.04 2.03 2.13 1iieA12 PRO 147 HD2 0.09 -0.16 -0.33 -0.04 3.68 3.24 1iieA12 PRO 147 HD3 0.11 0.18 0.06 -0.04 3.65 3.95 1iieA12 GLU 148 H 0.04 0.40 -0.41 -0.55 8.60 8.09 1iieA12 GLU 148 HA 0.00 0.13 0.58 -0.75 4.29 4.26 1iieA12 GLU 148 HB2 0.05 0.05 0.19 -0.04 2.09 2.35 1iieA12 GLU 148 HB3 0.04 0.06 0.07 -0.04 1.99 2.13 1iieA12 GLU 148 HG2 0.03 -0.04 0.04 -0.04 2.34 2.32 1iieA12 GLU 148 HG3 0.03 -0.04 0.12 -0.04 2.34 2.40 1iieA12 ASN 149 H 0.09 1.08 0.01 -0.55 8.53 9.17 1iieA12 ASN 149 HA 0.04 -0.04 0.27 -0.75 4.76 4.28 1iieA12 ASN 149 HB2 0.32 0.10 0.04 -0.04 2.88 3.30 1iieA12 ASN 149 HB3 0.16 0.02 -0.04 -0.04 2.79 2.89 1iieA12 ASN 149 HD21 -0.00 -0.29 -0.38 -0.04 7.03 6.32 1iieA12 ASN 149 HD22 0.03 0.27 -0.99 -0.04 7.74 7.01 1iieA12 LEU 150 H 0.06 0.36 -0.56 -0.55 8.37 7.68 1iieA12 LEU 150 HA 0.45 0.09 0.53 -0.75 4.35 4.66 1iieA12 LEU 150 HB2 -0.11 0.03 0.18 -0.04 1.64 1.70 1iieA12 LEU 150 HB3 0.29 -0.01 -0.03 -0.04 1.64 1.85 1iieA12 LEU 150 HG -0.09 0.08 0.00 -0.04 1.64 1.60 1iieA12 LEU 150 HD13 -0.75 -0.02 -0.07 -0.04 0.93 0.06 1iieA12 LEU 150 HD23 0.34 -0.00 -0.03 -0.04 0.89 1.15 1iieA12 ARG 151 H -0.05 0.45 -0.13 -0.55 8.46 8.17 1iieA12 ARG 151 HA -0.51 0.02 0.40 -0.75 4.34 3.49 1iieA12 ARG 151 HB2 -0.08 0.03 0.24 -0.04 1.90 2.04 1iieA12 ARG 151 HB3 -0.16 -0.04 0.10 -0.04 1.80 1.67 1iieA12 ARG 151 HG2 -0.09 -0.11 0.15 -0.04 1.67 1.58 1iieA12 ARG 151 HG3 -0.07 0.01 0.12 -0.04 1.67 1.70 1iieA12 ARG 151 HD2 -0.18 -0.03 0.06 -0.04 3.22 3.03 1iieA12 ARG 151 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.13 1iieA12 HIS 152 H 0.04 0.47 -0.63 -0.55 8.41 7.75 1iieA12 HIS 152 HA -0.11 0.06 0.42 -0.75 4.63 4.25 1iieA12 HIS 152 HB2 -0.03 -0.01 -0.00 -0.04 3.26 3.18 1iieA12 HIS 152 HB3 -0.00 0.04 0.10 -0.04 3.20 3.30 1iieA12 HIS 152 HD2 -0.02 -0.06 -0.07 -0.04 6.97 6.78 1iieA12 HIS 152 HE1 -0.02 -0.00 -0.13 -0.04 7.75 7.55 1iieA12 LEU 153 H 0.16 0.47 -0.15 -0.55 8.37 8.30 1iieA12 LEU 153 HA 0.17 -0.04 0.37 -0.75 4.35 4.09 1iieA12 LEU 153 HB2 0.49 0.15 0.25 -0.04 1.64 2.49 1iieA12 LEU 153 HB3 0.46 -0.07 0.02 -0.04 1.64 2.01 1iieA12 LEU 153 HG 0.14 0.17 0.20 -0.04 1.64 2.10 1iieA12 LEU 153 HD13 0.24 -0.02 0.01 -0.04 0.93 1.12 1iieA12 LEU 153 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.89 1iieA12 LYS 154 H -0.52 0.52 -0.50 -0.55 8.42 7.37 1iieA12 LYS 154 HA -0.61 -0.04 0.33 -0.75 4.32 3.25 1iieA12 LYS 154 HB2 -4.31 0.02 0.03 -0.04 1.87 -2.43 1iieA12 LYS 154 HB3 -1.14 0.02 0.18 -0.04 1.79 0.81 1iieA12 LYS 154 HG2 -2.00 -0.05 -0.04 -0.04 1.46 -0.67 1iieA12 LYS 154 HG3 -1.81 -0.05 -0.04 -0.04 1.46 -0.48 1iieA12 LYS 154 HD2 -0.56 -0.01 -0.02 -0.04 1.69 1.06 1iieA12 LYS 154 HD3 -0.53 0.10 -0.59 -0.04 1.68 0.63 1iieA12 LYS 154 HE2 -0.23 -0.02 -0.08 -0.04 2.99 2.62 1iieA12 LYS 154 HE3 -0.23 -0.03 -0.05 -0.04 2.99 2.64 1iieA12 ASN 155 H -0.42 0.77 -0.03 -0.55 8.53 8.30 1iieA12 ASN 155 HA -0.22 -0.03 0.44 -0.75 4.76 4.19 1iieA12 ASN 155 HB2 -0.24 -0.08 0.17 -0.04 2.88 2.69 1iieA12 ASN 155 HB3 -0.25 0.02 0.17 -0.04 2.79 2.69 1iieA12 ASN 155 HD21 -0.15 0.00 0.12 -0.04 7.03 6.97 1iieA12 ASN 155 HD22 -0.11 -0.06 0.08 -0.04 7.74 7.61 1iieA12 THR 156 H -0.15 0.19 -0.80 -0.55 8.28 6.97 1iieA12 THR 156 HA -0.12 0.07 0.85 -0.75 4.39 4.45 1iieA12 THR 156 HB 0.09 -0.12 0.04 -0.04 4.32 4.29 1iieA12 THR 156 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.08 1iieA12 MET 157 H 0.03 0.18 0.18 -0.55 8.47 8.31 1iieA12 MET 157 HA -0.01 -0.02 0.40 -0.75 4.52 4.14 1iieA12 MET 157 HB2 -0.01 -0.08 0.19 -0.04 2.15 2.21 1iieA12 MET 157 HB3 0.07 -0.04 0.30 -0.04 2.03 2.33 1iieA12 MET 157 HG2 0.22 0.11 -0.31 -0.04 2.63 2.61 1iieA12 MET 157 HG3 0.16 -0.20 -0.11 -0.04 2.56 2.37 1iieA12 MET 157 HE3 0.02 0.03 -0.30 -0.04 2.10 1.81 1iieA12 GLU 158 H 0.02 0.08 0.20 -0.55 8.60 8.36 1iieA12 GLU 158 HA 0.03 0.15 0.55 -0.75 4.29 4.26 1iieA12 GLU 158 HB2 0.03 0.07 0.29 -0.04 2.09 2.43 1iieA12 GLU 158 HB3 0.05 -0.27 0.14 -0.04 1.99 1.87 1iieA12 GLU 158 HG2 0.02 -0.01 0.09 -0.04 2.34 2.40 1iieA12 GLU 158 HG3 0.01 0.10 0.12 -0.04 2.34 2.53 1iieA12 THR 159 H 0.05 0.27 0.26 -0.55 8.28 8.32 1iieA12 THR 159 HA 0.19 0.21 0.39 -0.75 4.39 4.42 1iieA12 THR 159 HB 0.07 -0.08 0.10 -0.04 4.32 4.37 1iieA12 THR 159 HG23 0.11 0.00 0.02 -0.04 1.22 1.30 1iieA12 ILE 160 H 0.09 0.08 -0.47 -0.55 8.25 7.40 1iieA12 ILE 160 HA 0.10 0.14 0.57 -0.75 4.18 4.23 1iieA12 ILE 160 HB 0.06 0.04 0.07 -0.04 1.89 2.01 1iieA12 ILE 160 HG12 0.05 0.04 -0.08 -0.04 1.49 1.45 1iieA12 ILE 160 HG13 0.06 -0.03 0.11 -0.04 1.21 1.30 1iieA12 ILE 160 HG23 0.05 0.02 0.00 -0.04 0.93 0.96 1iieA12 ILE 160 HD13 0.04 0.02 0.01 -0.04 0.88 0.90 1iieA12 ASP 161 H 0.11 0.23 -0.18 -0.55 8.40 8.02 1iieA12 ASP 161 HA 0.07 0.09 0.54 -0.75 4.63 4.59 1iieA12 ASP 161 HB2 0.08 0.08 0.27 -0.04 2.71 3.10 1iieA12 ASP 161 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 1iieA12 TRP 162 H 0.31 0.70 -0.24 -0.55 7.97 8.20 1iieA12 TRP 162 HA 0.24 0.02 0.38 -0.75 4.62 4.50 1iieA12 TRP 162 HB2 0.08 0.16 -0.07 -0.04 3.23 3.36 1iieA12 TRP 162 HB3 0.05 0.14 0.15 -0.04 3.23 3.53 1iieA12 TRP 162 HD1 0.03 0.06 -0.13 -0.04 7.22 7.13 1iieA12 TRP 162 HE1 -0.01 -0.00 -0.06 -0.04 10.20 10.09 1iieA12 TRP 162 HE3 0.34 0.04 -0.25 -0.04 7.59 7.67 1iieA12 TRP 162 HZ2 -0.08 -0.00 -0.08 -0.04 7.44 7.24 1iieA12 TRP 162 HZ3 0.40 -0.02 0.02 -0.04 7.13 7.49 1iieA12 TRP 162 HH2 -0.13 -0.09 -0.13 -0.04 7.19 6.80 1iieA12 LYS 163 H 0.19 0.37 -0.28 -0.55 8.42 8.14 1iieA12 LYS 163 HA -0.05 0.02 0.40 -0.75 4.32 3.94 1iieA12 LYS 163 HB2 0.08 0.11 0.31 -0.04 1.87 2.33 1iieA12 LYS 163 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1iieA12 LYS 163 HG2 0.15 0.28 0.09 -0.04 1.46 1.94 1iieA12 LYS 163 HG3 0.07 -0.06 0.04 -0.04 1.46 1.47 1iieA12 LYS 163 HD2 0.06 -0.01 0.02 -0.04 1.69 1.71 1iieA12 LYS 163 HD3 0.03 -0.04 0.09 -0.04 1.68 1.72 1iieA12 LYS 163 HE2 0.31 0.04 -0.02 -0.04 2.99 3.27 1iieA12 LYS 163 HE3 0.16 -0.01 -0.00 -0.04 2.99 3.09 1iieA12 VAL 164 H 0.05 0.49 -0.34 -0.55 8.24 7.89 1iieA12 VAL 164 HA 0.08 0.03 0.43 -0.75 4.13 3.91 1iieA12 VAL 164 HB 0.09 0.12 0.16 -0.04 2.12 2.45 1iieA12 VAL 164 HG13 0.14 -0.02 -0.01 -0.04 0.97 1.04 1iieA12 VAL 164 HG23 0.06 -0.05 0.08 -0.04 0.95 1.00 1iieA12 PHE 165 H 0.07 0.52 -0.25 -0.55 8.34 8.13 1iieA12 PHE 165 HA -0.02 0.02 0.45 -0.75 4.62 4.31 1iieA12 PHE 165 HB2 -0.10 0.14 0.12 -0.04 3.15 3.27 1iieA12 PHE 165 HB3 -0.52 0.01 0.20 -0.04 3.06 2.71 1iieA12 PHE 165 HD2 0.01 -0.01 0.03 -0.04 7.28 7.27 1iieA12 PHE 165 HE2 -0.13 0.00 -0.02 -0.04 7.38 7.19 1iieA12 PHE 165 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.18 1iieA12 GLU 166 H -0.66 0.97 -0.09 -0.55 8.60 8.27 1iieA12 GLU 166 HA -0.75 -0.01 0.41 -0.75 4.29 3.19 1iieA12 GLU 166 HB2 -0.53 0.21 0.23 -0.04 2.09 1.96 1iieA12 GLU 166 HB3 -0.33 -0.05 0.03 -0.04 1.99 1.60 1iieA12 GLU 166 HG2 -2.91 0.03 0.05 -0.04 2.34 -0.53 1iieA12 GLU 166 HG3 -0.56 -0.02 -0.02 -0.04 2.34 1.70 1iieA12 SER 167 H -0.14 0.56 -0.23 -0.55 8.46 8.11 1iieA12 SER 167 HA -0.23 -0.02 0.41 -0.75 4.49 3.90 1iieA12 SER 167 HB2 0.08 0.14 0.21 -0.04 3.95 4.34 1iieA12 SER 167 HB3 0.06 -0.06 0.08 -0.04 3.93 3.97 1iieA12 TRP 168 H 0.24 0.38 -0.57 -0.55 7.97 7.48 1iieA12 TRP 168 HA 0.28 -0.01 0.48 -0.75 4.62 4.62 1iieA12 TRP 168 HB2 0.18 0.14 0.18 -0.04 3.23 3.68 1iieA12 TRP 168 HB3 0.24 0.17 0.26 -0.04 3.23 3.87 1iieA12 TRP 168 HD1 0.13 0.01 0.00 -0.04 7.22 7.32 1iieA12 TRP 168 HE1 0.09 -0.01 -0.01 -0.04 10.20 10.23 1iieA12 TRP 168 HE3 0.08 0.09 -0.67 -0.04 7.59 7.04 1iieA12 TRP 168 HZ2 0.09 -0.00 -0.02 -0.04 7.44 7.47 1iieA12 TRP 168 HZ3 -0.57 0.00 -0.04 -0.04 7.13 6.49 1iieA12 TRP 168 HH2 0.11 0.00 -0.01 -0.04 7.19 7.24 1iieA12 MET 169 H 0.13 0.73 -0.04 -0.55 8.47 8.74 1iieA12 MET 169 HA 0.50 0.02 0.45 -0.75 4.52 4.74 1iieA12 MET 169 HB2 -0.37 0.14 0.25 -0.04 2.15 2.13 1iieA12 MET 169 HB3 -0.05 -0.02 0.00 -0.04 2.03 1.92 1iieA12 MET 169 HG2 -0.18 -0.03 0.03 -0.04 2.63 2.41 1iieA12 MET 169 HG3 -0.26 -0.00 0.01 -0.04 2.56 2.26 1iieA12 MET 169 HE3 -2.27 0.00 -0.19 -0.04 2.10 -0.39 1iieA12 HIS 170 H 0.10 0.77 -0.13 -0.55 8.41 8.61 1iieA12 HIS 170 HA 0.03 0.01 0.42 -0.75 4.63 4.33 1iieA12 HIS 170 HB2 -0.12 -0.03 0.07 -0.04 3.26 3.14 1iieA12 HIS 170 HB3 -0.24 0.09 0.27 -0.04 3.20 3.28 1iieA12 HIS 170 HD2 -0.08 -0.01 0.00 -0.04 6.97 6.84 1iieA12 HIS 170 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.60 1iieA12 HIS 171 H -0.02 0.80 -0.06 -0.55 8.41 8.58 1iieA12 HIS 171 HA -0.16 -0.04 0.45 -0.75 4.63 4.13 1iieA12 HIS 171 HB2 -0.16 0.10 0.27 -0.04 3.26 3.42 1iieA12 HIS 171 HB3 -0.15 -0.06 0.07 -0.04 3.20 3.02 1iieA12 HIS 171 HD2 0.10 -0.05 0.03 -0.04 6.97 7.01 1iieA12 HIS 171 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 1iieA12 TRP 172 H 0.04 0.69 -0.21 -0.55 7.97 7.94 1iieA12 TRP 172 HA -0.35 -0.07 0.34 -0.75 4.62 3.79 1iieA12 TRP 172 HB2 -0.93 0.03 0.16 -0.04 3.23 2.46 1iieA12 TRP 172 HB3 -0.00 0.08 0.28 -0.04 3.23 3.55 1iieA12 TRP 172 HD1 -0.13 -0.02 0.03 -0.04 7.22 7.06 1iieA12 TRP 172 HE1 0.16 -0.02 -0.00 -0.04 10.20 10.29 1iieA12 TRP 172 HE3 0.09 0.33 -0.01 -0.04 7.59 7.95 1iieA12 TRP 172 HZ2 0.13 -0.02 -0.02 -0.04 7.44 7.49 1iieA12 TRP 172 HZ3 0.12 -0.03 -0.04 -0.04 7.13 7.14 1iieA12 TRP 172 HH2 0.15 -0.02 -0.03 -0.04 7.19 7.25 1iieA12 LEU 173 H 0.23 0.49 -0.52 -0.55 8.37 8.02 1iieA12 LEU 173 HA -0.58 -0.03 0.41 -0.75 4.35 3.40 1iieA12 LEU 173 HB2 0.32 0.17 0.18 -0.04 1.64 2.28 1iieA12 LEU 173 HB3 -0.07 0.10 0.29 -0.04 1.64 1.91 1iieA12 LEU 173 HG -0.08 -0.02 -0.12 -0.04 1.64 1.39 1iieA12 LEU 173 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 1iieA12 LEU 173 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.90 1iieA12 LEU 174 H -0.23 0.81 0.13 -0.55 8.37 8.52 1iieA12 LEU 174 HA -0.16 -0.03 0.38 -0.75 4.35 3.79 1iieA12 LEU 174 HB2 -0.13 0.06 0.29 -0.04 1.64 1.82 1iieA12 LEU 174 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.50 1iieA12 LEU 174 HG -0.60 0.17 0.08 -0.04 1.64 1.25 1iieA12 LEU 174 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1iieA12 LEU 174 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.72 1iieA12 PHE 175 H -0.00 0.51 -0.01 -0.55 8.34 8.28 1iieA12 PHE 175 HA -0.13 -0.05 0.33 -0.75 4.62 4.01 1iieA12 PHE 175 HB2 -0.17 0.01 0.09 -0.04 3.15 3.04 1iieA12 PHE 175 HB3 -0.30 0.08 0.13 -0.04 3.06 2.93 1iieA12 PHE 175 HD2 -0.16 0.03 -0.12 -0.04 7.28 6.98 1iieA12 PHE 175 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 1iieA12 PHE 175 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1iieA12 GLU 176 H -0.10 0.48 -0.12 -0.55 8.60 8.31 1iieA12 GLU 176 HA 0.00 -0.05 0.32 -0.75 4.29 3.81 1iieA12 GLU 176 HB2 -0.69 0.29 0.24 -0.04 2.09 1.89 1iieA12 GLU 176 HB3 -0.28 -0.05 0.00 -0.04 1.99 1.62 1iieA12 GLU 176 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 1iieA12 GLU 176 HG3 -0.77 0.06 0.09 -0.04 2.34 1.68 1iieA12 MET 177 H -0.21 0.63 -0.25 -0.55 8.47 8.09 1iieA12 MET 177 HA -0.17 -0.01 0.47 -0.75 4.52 4.05 1iieA12 MET 177 HB2 -0.17 -0.07 0.09 -0.04 2.15 1.96 1iieA12 MET 177 HB3 -0.15 0.14 0.30 -0.04 2.03 2.27 1iieA12 MET 177 HG2 -0.10 -0.04 -0.10 -0.04 2.63 2.34 1iieA12 MET 177 HG3 -0.12 -0.02 -0.04 -0.04 2.56 2.35 1iieA12 MET 177 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.93 1iieA12 SER 178 H -0.16 0.96 0.16 -0.55 8.46 8.86 1iieA12 SER 178 HA -0.11 -0.03 0.39 -0.75 4.49 3.99 1iieA12 SER 178 HB2 -0.17 -0.07 0.00 -0.04 3.95 3.66 1iieA12 SER 178 HB3 -0.13 -0.08 0.05 -0.04 3.93 3.73 1iieA12 ARG 179 H -0.32 1.01 -0.14 -0.55 8.46 8.46 1iieA12 ARG 179 HA -0.23 0.01 0.56 -0.75 4.34 3.93 1iieA12 ARG 179 HB2 -0.33 -0.11 0.16 -0.04 1.90 1.57 1iieA12 ARG 179 HB3 -0.87 -0.06 0.04 -0.04 1.80 0.87 1iieA12 ARG 179 HG2 -0.56 -0.15 -0.42 -0.04 1.67 0.51 1iieA12 ARG 179 HG3 -0.20 0.35 -0.01 -0.04 1.67 1.78 1iieA12 ARG 179 HD2 -0.11 0.00 -0.09 -0.04 3.22 2.98 1iieA12 ARG 179 HD3 -0.06 -0.08 0.04 -0.04 3.22 3.08 1iieA12 HIS 180 H -0.01 0.50 -0.82 -0.55 8.41 7.53 1iieA12 HIS 180 HA -0.08 -0.02 0.67 -0.75 4.63 4.44 1iieA12 HIS 180 HB2 -0.11 0.34 0.30 -0.04 3.26 3.75 1iieA12 HIS 180 HB3 -0.07 -0.07 0.17 -0.04 3.20 3.19 1iieA12 HIS 180 HD2 -0.10 0.18 -0.04 -0.04 6.97 6.97 1iieA12 HIS 180 HE1 -0.02 -0.02 0.14 -0.04 7.75 7.82 1iieA12 SER 181 H -0.08 0.24 -0.70 -0.55 8.46 7.37 1iieA12 SER 181 HA -0.02 0.10 0.38 -0.75 4.49 4.19 1iieA12 SER 181 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.89 1iieA12 SER 181 HB3 -0.06 0.06 0.05 -0.04 3.93 3.94 1iieA12 LEU 182 H -0.11 0.04 -0.29 -0.55 8.37 7.47 1iieA12 LEU 182 HA -0.04 0.20 0.81 -0.75 4.35 4.56 1iieA12 LEU 182 HB2 -0.11 -0.02 0.10 -0.04 1.64 1.57 1iieA12 LEU 182 HB3 -0.06 -0.00 0.03 -0.04 1.64 1.56 1iieA12 LEU 182 HG -0.06 -0.05 -0.33 -0.04 1.64 1.16 1iieA12 LEU 182 HD13 -0.07 0.01 0.02 -0.04 0.93 0.86 1iieA12 LEU 182 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1iieA12 GLU 183 H -0.25 0.01 -0.06 -0.55 8.60 7.75 1iieA12 GLU 183 HA -0.07 0.07 0.48 -0.75 4.29 4.03 1iieA12 GLU 183 HB2 -1.26 0.04 0.20 -0.04 2.09 1.03 1iieA12 GLU 183 HB3 -0.16 -0.01 0.20 -0.04 1.99 1.98 1iieA12 GLU 183 HG2 -0.14 0.02 -0.01 -0.04 2.34 2.17 1iieA12 GLU 183 HG3 -0.29 -0.04 0.06 -0.04 2.34 2.04 1iieA12 GLN 184 H 0.01 0.65 -0.34 -0.55 8.47 8.24 1iieA12 GLN 184 HA 0.08 0.03 0.64 -0.75 4.36 4.35 1iieA12 GLN 184 HB2 0.06 0.08 -0.36 -0.04 2.15 1.89 1iieA12 GLN 184 HB3 0.03 -0.03 -0.15 -0.04 2.02 1.83 1iieA12 GLN 184 HG2 0.14 0.09 0.21 -0.04 2.40 2.80 1iieA12 GLN 184 HG3 0.15 0.12 -0.06 -0.04 2.39 2.56 1iieA12 GLN 184 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 1iieA12 GLN 184 HE22 -0.01 -0.08 -0.02 -0.04 7.69 7.54 1iieA12 LYS 185 H 0.02 0.12 0.14 -0.55 8.42 8.15 1iieA12 LYS 185 HA 0.01 0.20 0.92 -0.75 4.32 4.69 1iieA12 LYS 185 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1iieA12 LYS 185 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1iieA12 LYS 185 HG2 0.01 -0.00 0.07 -0.04 1.46 1.49 1iieA12 LYS 185 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 1iieA12 LYS 185 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1iieA12 LYS 185 HD3 0.02 -0.01 0.08 -0.04 1.68 1.73 1iieA12 LYS 185 HE2 0.02 -0.01 0.00 -0.04 2.99 2.95 1iieA12 LYS 185 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1iieA12 PRO 186 HA -0.00 0.08 0.43 -0.51 4.44 4.44 1iieA12 PRO 186 HB2 -0.00 0.06 0.06 -0.04 2.28 2.35 1iieA12 PRO 186 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1iieA12 PRO 186 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1iieA12 PRO 186 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1iieA12 PRO 186 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1iieA12 PRO 186 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 1iieA12 THR 187 H -0.00 0.16 0.20 -0.55 8.28 8.09 1iieA12 THR 187 HA 0.00 0.20 0.77 -0.75 4.39 4.60 1iieA12 THR 187 HB -0.00 -0.05 -0.05 -0.04 4.32 4.17 1iieA12 THR 187 HG23 -0.00 0.02 0.01 -0.04 1.22 1.22 1iieA12 ASP 188 H -0.00 0.17 -0.02 -0.55 8.40 8.00 1iieA12 ASP 188 HA -0.00 0.08 0.53 -0.75 4.63 4.48 1iieA12 ASP 188 HB2 -0.00 0.14 -0.26 -0.04 2.71 2.55 1iieA12 ASP 188 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 1iieA12 ALA 189 H -0.00 0.13 -0.07 -0.55 8.40 7.91 1iieA12 ALA 189 HA -0.00 0.18 0.70 -0.75 4.34 4.47 1iieA12 ALA 189 HB3 -0.00 -0.03 0.00 -0.04 1.41 1.34 1iieA12 PRO 190 HA -0.00 0.11 0.45 -0.51 4.44 4.49 1iieA12 PRO 190 HB2 -0.00 0.05 -0.13 -0.04 2.28 2.16 1iieA12 PRO 190 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1iieA12 PRO 190 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 1iieA12 PRO 190 HG3 -0.00 0.05 0.00 -0.04 2.03 2.04 1iieA12 PRO 190 HD2 -0.00 0.15 0.07 -0.04 3.68 3.86 1iieA12 PRO 190 HD3 -0.00 0.06 -0.07 -0.04 3.65 3.60 1iieA12 PRO 191 HA -0.00 0.11 0.42 -0.51 4.44 4.46 1iieA12 PRO 191 HB2 -0.00 0.00 0.18 -0.04 2.28 2.42 1iieA12 PRO 191 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1iieA12 PRO 191 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1iieA12 PRO 191 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1iieA12 PRO 191 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 1iieA12 PRO 191 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1iieA12 LYS 192 H -0.00 0.41 0.14 -0.55 8.42 8.42 1iieA12 LYS 192 HA -0.00 0.08 0.17 -0.75 4.32 3.82 1iieA12 LYS 192 HB2 -0.00 0.08 0.06 -0.04 1.87 1.97 1iieA12 LYS 192 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1iieA12 LYS 192 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1iieA12 LYS 192 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1iieA12 LYS 192 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1iieA12 LYS 192 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1iieA12 LYS 192 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1iieA12 LYS 192 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95