============================================================================= 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 3.439 1.069 7.311 -99.200 -91.000 HIS 8 0.900 8.777 -13.606 3.770 -99.200 -91.000 HIS 11 0.900 15.312 -11.651 0.430 -99.200 -91.000 TYR 22 0.840 12.504 -3.318 -3.690 -99.200 -91.000 PHE 29 1.000 7.778 8.857 2.853 -99.200 -91.000 HIS 35 0.900 18.083 7.440 -4.042 -99.200 -91.000 TRP 45 1.040 8.393 9.279 -9.122 -99.200 -91.000 TRP6 45 1.020 8.748 9.022 -6.761 -99.200 -91.000 PHE 48 1.000 7.290 4.783 -4.156 -99.200 -91.000 TRP 51 1.040 2.096 1.045 -3.971 -99.200 -91.000 TRP6 51 1.020 2.214 1.658 -1.648 -99.200 -91.000 HIS 53 0.900 -3.759 8.836 -6.614 -99.200 -91.000 HIS 54 0.900 -3.566 4.359 -7.256 -99.200 -91.000 TRP 55 1.040 0.189 4.546 1.838 -99.200 -91.000 TRP6 55 1.020 0.584 6.771 2.651 -99.200 -91.000 PHE 58 1.000 -6.856 1.200 2.100 -99.200 -91.000 HIS 63 0.900 -6.966 9.112 8.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iieA10 TYR 118 HA -0.02 -0.02 0.18 -0.75 4.56 3.95 1iieA10 TYR 118 HB2 0.03 -0.02 0.04 -0.04 3.06 3.08 1iieA10 TYR 118 HB3 0.02 0.02 0.11 -0.04 2.98 3.09 1iieA10 TYR 118 HD2 0.07 -0.00 -0.07 -0.04 7.15 7.11 1iieA10 TYR 118 HE2 0.20 0.02 -0.02 -0.04 6.85 7.02 1iieA10 GLY 119 H -0.04 0.12 0.10 -0.55 8.43 8.07 1iieA10 GLY 119 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 1iieA10 GLY 119 HA3 0.06 0.06 0.41 -0.51 4.01 4.03 1iieA10 ASN 120 H 0.01 0.11 -0.22 -0.55 8.53 7.88 1iieA10 ASN 120 HA 0.01 0.21 0.69 -0.75 4.76 4.92 1iieA10 ASN 120 HB2 0.05 0.18 -0.26 -0.04 2.88 2.81 1iieA10 ASN 120 HB3 0.02 -0.32 0.09 -0.04 2.79 2.54 1iieA10 ASN 120 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 1iieA10 ASN 120 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1iieA10 MET 121 H -0.01 0.25 0.15 -0.55 8.47 8.32 1iieA10 MET 121 HA -0.02 0.14 0.57 -0.75 4.52 4.46 1iieA10 MET 121 HB2 -0.02 0.04 0.07 -0.04 2.15 2.21 1iieA10 MET 121 HB3 0.00 0.03 0.10 -0.04 2.03 2.12 1iieA10 MET 121 HG2 -0.01 0.01 -0.06 -0.04 2.63 2.52 1iieA10 MET 121 HG3 -0.01 0.05 0.06 -0.04 2.56 2.62 1iieA10 MET 121 HE3 -0.01 0.01 0.00 -0.04 2.10 2.07 1iieA10 THR 122 H 0.00 0.13 -0.26 -0.55 8.28 7.61 1iieA10 THR 122 HA 0.06 0.07 0.32 -0.75 4.39 4.08 1iieA10 THR 122 HB 0.03 0.11 -0.04 -0.04 4.32 4.38 1iieA10 THR 122 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1iieA10 GLU 123 H -0.03 0.23 -0.50 -0.55 8.60 7.75 1iieA10 GLU 123 HA -0.13 0.10 0.41 -0.75 4.29 3.92 1iieA10 GLU 123 HB2 -0.10 0.08 0.10 -0.04 2.09 2.12 1iieA10 GLU 123 HB3 -0.18 0.04 0.01 -0.04 1.99 1.82 1iieA10 GLU 123 HG2 -0.16 0.02 0.02 -0.04 2.34 2.18 1iieA10 GLU 123 HG3 -0.07 0.03 -0.03 -0.04 2.34 2.23 1iieA10 ASP 124 H -0.07 0.27 -0.18 -0.55 8.40 7.88 1iieA10 ASP 124 HA -0.27 0.08 0.49 -0.75 4.63 4.17 1iieA10 ASP 124 HB2 -0.02 0.14 0.18 -0.04 2.71 2.96 1iieA10 ASP 124 HB3 -0.10 0.01 0.06 -0.04 2.70 2.62 1iieA10 HIS 125 H 0.06 0.40 -0.28 -0.55 8.41 8.05 1iieA10 HIS 125 HA 0.07 0.11 0.58 -0.75 4.63 4.64 1iieA10 HIS 125 HB2 0.01 -0.00 -0.01 -0.04 3.26 3.22 1iieA10 HIS 125 HB3 -0.00 0.05 0.07 -0.04 3.20 3.28 1iieA10 HIS 125 HD2 0.01 0.02 -0.07 -0.04 6.97 6.88 1iieA10 HIS 125 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1iieA10 VAL 126 H -0.02 0.42 -0.16 -0.55 8.24 7.92 1iieA10 VAL 126 HA -0.03 0.09 0.59 -0.75 4.13 4.02 1iieA10 VAL 126 HB -0.09 0.03 0.22 -0.04 2.12 2.24 1iieA10 VAL 126 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1iieA10 VAL 126 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1iieA10 MET 127 H -0.20 0.54 -0.07 -0.55 8.47 8.19 1iieA10 MET 127 HA -0.47 0.05 0.38 -0.75 4.52 3.72 1iieA10 MET 127 HB2 -0.50 0.08 0.16 -0.04 2.15 1.85 1iieA10 MET 127 HB3 -0.38 -0.04 0.23 -0.04 2.03 1.79 1iieA10 MET 127 HG2 -0.20 -0.03 -0.17 -0.04 2.63 2.18 1iieA10 MET 127 HG3 -0.68 -0.01 -0.03 -0.04 2.56 1.79 1iieA10 MET 127 HE3 -0.21 -0.00 -0.04 -0.04 2.10 1.80 1iieA10 HIS 128 H -0.15 0.35 -0.39 -0.55 8.41 7.67 1iieA10 HIS 128 HA -0.04 0.06 0.38 -0.75 4.63 4.27 1iieA10 HIS 128 HB2 -0.14 0.12 0.18 -0.04 3.26 3.38 1iieA10 HIS 128 HB3 -0.11 -0.02 -0.03 -0.04 3.20 3.00 1iieA10 HIS 128 HD2 -0.02 -0.04 0.00 -0.04 6.97 6.87 1iieA10 HIS 128 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1iieA10 LEU 129 H -0.04 0.25 -0.56 -0.55 8.37 7.47 1iieA10 LEU 129 HA -0.03 0.01 0.36 -0.75 4.35 3.93 1iieA10 LEU 129 HB2 -0.06 0.10 0.26 -0.04 1.64 1.90 1iieA10 LEU 129 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1iieA10 LEU 129 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 1iieA10 LEU 129 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.92 1iieA10 LEU 129 HD23 -0.21 -0.04 0.00 -0.04 0.89 0.61 1iieA10 LEU 130 H 0.01 0.27 -0.88 -0.55 8.37 7.22 1iieA10 LEU 130 HA 0.05 0.06 0.76 -0.75 4.35 4.46 1iieA10 LEU 130 HB2 0.13 0.17 0.15 -0.04 1.64 2.05 1iieA10 LEU 130 HB3 0.21 -0.09 0.04 -0.04 1.64 1.76 1iieA10 LEU 130 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1iieA10 LEU 130 HD13 -0.03 -0.06 -0.13 -0.04 0.93 0.68 1iieA10 LEU 130 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1iieA10 GLN 131 H 0.08 0.33 -0.01 -0.55 8.47 8.32 1iieA10 GLN 131 HA 0.08 0.15 0.56 -0.75 4.36 4.40 1iieA10 GLN 131 HB2 0.15 -0.03 0.19 -0.04 2.15 2.43 1iieA10 GLN 131 HB3 0.11 -0.05 0.11 -0.04 2.02 2.15 1iieA10 GLN 131 HG2 0.14 0.06 -0.02 -0.04 2.40 2.54 1iieA10 GLN 131 HG3 0.17 0.17 -0.05 -0.04 2.39 2.63 1iieA10 GLN 131 HE21 0.09 0.04 -0.02 -0.04 6.97 7.03 1iieA10 GLN 131 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.58 1iieA10 ASN 132 H 0.04 0.07 -0.49 -0.55 8.53 7.60 1iieA10 ASN 132 HA 0.01 0.18 0.79 -0.75 4.76 4.98 1iieA10 ASN 132 HB2 -0.01 0.07 -0.06 -0.04 2.88 2.84 1iieA10 ASN 132 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 1iieA10 ASN 132 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.88 1iieA10 ASN 132 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 1iieA10 ALA 133 H 0.02 0.09 -0.15 -0.55 8.40 7.82 1iieA10 ALA 133 HA 0.01 0.04 0.47 -0.75 4.34 4.10 1iieA10 ALA 133 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1iieA10 ASP 134 H 0.02 0.26 -0.28 -0.55 8.40 7.85 1iieA10 ASP 134 HA 0.01 0.23 0.83 -0.75 4.63 4.95 1iieA10 ASP 134 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 1iieA10 ASP 134 HB3 -0.00 -0.17 -0.04 -0.04 2.70 2.44 1iieA10 PRO 135 HA 0.00 0.21 0.43 -0.51 4.44 4.57 1iieA10 PRO 135 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 1iieA10 PRO 135 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1iieA10 PRO 135 HG2 -0.00 0.00 -0.01 -0.04 2.03 1.98 1iieA10 PRO 135 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1iieA10 PRO 135 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 1iieA10 PRO 135 HD3 0.00 0.23 0.06 -0.04 3.65 3.91 1iieA10 LEU 136 H -0.01 0.04 -0.57 -0.55 8.37 7.28 1iieA10 LEU 136 HA -0.03 0.20 0.74 -0.75 4.35 4.51 1iieA10 LEU 136 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.57 1iieA10 LEU 136 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.68 1iieA10 LEU 136 HG -0.01 -0.05 -0.25 -0.04 1.64 1.28 1iieA10 LEU 136 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1iieA10 LEU 136 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 1iieA10 LYS 137 H -0.03 0.33 -0.30 -0.55 8.42 7.86 1iieA10 LYS 137 HA -0.17 0.02 0.69 -0.75 4.32 4.11 1iieA10 LYS 137 HB2 0.01 0.24 0.15 -0.04 1.87 2.23 1iieA10 LYS 137 HB3 -0.04 -0.08 -0.09 -0.04 1.79 1.54 1iieA10 LYS 137 HG2 -0.04 -0.16 -0.16 -0.04 1.46 1.06 1iieA10 LYS 137 HG3 0.01 0.14 0.14 -0.04 1.46 1.71 1iieA10 LYS 137 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1iieA10 LYS 137 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1iieA10 LYS 137 HE2 -0.08 -0.03 0.02 -0.04 2.99 2.86 1iieA10 LYS 137 HE3 -0.20 0.01 0.08 -0.04 2.99 2.84 1iieA10 VAL 138 H -0.44 0.18 0.20 -0.55 8.24 7.64 1iieA10 VAL 138 HA -0.14 0.16 0.76 -0.75 4.13 4.16 1iieA10 VAL 138 HB -0.17 -0.03 -0.04 -0.04 2.12 1.83 1iieA10 VAL 138 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 1iieA10 VAL 138 HG23 -0.08 0.11 -0.43 -0.04 0.95 0.51 1iieA10 TYR 139 H 0.01 0.17 -0.05 -0.55 8.29 7.87 1iieA10 TYR 139 HA -0.10 0.19 0.85 -0.75 4.56 4.75 1iieA10 TYR 139 HB2 -0.10 -0.03 0.11 -0.04 3.06 3.00 1iieA10 TYR 139 HB3 -0.13 0.01 0.06 -0.04 2.98 2.88 1iieA10 TYR 139 HD2 -0.14 0.00 -0.10 -0.04 7.15 6.86 1iieA10 TYR 139 HE2 -0.15 0.03 -0.13 -0.04 6.85 6.57 1iieA10 PRO 140 HA -0.01 0.08 0.35 -0.51 4.44 4.35 1iieA10 PRO 140 HB2 -0.04 0.05 -0.15 -0.04 2.28 2.09 1iieA10 PRO 140 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1iieA10 PRO 140 HG2 -0.05 -0.01 -0.04 -0.04 2.03 1.90 1iieA10 PRO 140 HG3 0.06 0.05 -0.06 -0.04 2.03 2.04 1iieA10 PRO 140 HD2 -0.09 0.17 0.07 -0.04 3.68 3.78 1iieA10 PRO 140 HD3 -0.07 0.10 -0.17 -0.04 3.65 3.46 1iieA10 PRO 141 HA -0.07 0.09 0.41 -0.51 4.44 4.36 1iieA10 PRO 141 HB2 -0.04 -0.05 0.11 -0.04 2.28 2.26 1iieA10 PRO 141 HB3 -0.03 0.07 0.12 -0.04 2.02 2.13 1iieA10 PRO 141 HG2 -0.02 -0.00 0.16 -0.04 2.03 2.12 1iieA10 PRO 141 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1iieA10 PRO 141 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1iieA10 PRO 141 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 1iieA10 LEU 142 H -0.11 0.26 0.16 -0.55 8.37 8.14 1iieA10 LEU 142 HA -0.30 0.09 0.57 -0.75 4.35 3.96 1iieA10 LEU 142 HB2 -0.04 0.01 0.17 -0.04 1.64 1.74 1iieA10 LEU 142 HB3 -0.06 -0.14 0.15 -0.04 1.64 1.55 1iieA10 LEU 142 HG -0.11 0.26 0.13 -0.04 1.64 1.88 1iieA10 LEU 142 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1iieA10 LEU 142 HD23 -0.26 -0.00 -0.11 -0.04 0.89 0.47 1iieA10 LYS 143 H -0.08 0.48 -0.47 -0.55 8.42 7.80 1iieA10 LYS 143 HA -0.03 0.06 0.35 -0.75 4.32 3.94 1iieA10 LYS 143 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.83 1iieA10 LYS 143 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1iieA10 LYS 143 HG2 -0.04 -0.13 -0.19 -0.04 1.46 1.06 1iieA10 LYS 143 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.44 1iieA10 LYS 143 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 1iieA10 LYS 143 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1iieA10 LYS 143 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1iieA10 LYS 143 HE3 -0.04 -0.05 -0.11 -0.04 2.99 2.75 1iieA10 GLY 144 H -0.01 -0.04 -0.52 -0.55 8.43 7.31 1iieA10 GLY 144 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1iieA10 GLY 144 HA3 0.04 -0.08 0.25 -0.51 4.01 3.71 1iieA10 SER 145 H 0.04 0.02 0.14 -0.55 8.46 8.12 1iieA10 SER 145 HA 0.07 0.28 0.68 -0.75 4.49 4.76 1iieA10 SER 145 HB2 0.05 -0.12 0.10 -0.04 3.95 3.94 1iieA10 SER 145 HB3 0.07 0.05 0.16 -0.04 3.93 4.17 1iieA10 PHE 146 H 0.21 0.21 0.17 -0.55 8.34 8.38 1iieA10 PHE 146 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1iieA10 PHE 146 HB2 -0.00 0.06 0.16 -0.04 3.15 3.33 1iieA10 PHE 146 HB3 0.02 0.03 0.14 -0.04 3.06 3.20 1iieA10 PHE 146 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 1iieA10 PHE 146 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1iieA10 PHE 146 HZ -0.29 0.04 -0.02 -0.04 7.32 7.00 1iieA10 PRO 147 HA -0.22 0.15 0.46 -0.51 4.44 4.32 1iieA10 PRO 147 HB2 -0.04 0.07 0.00 -0.04 2.28 2.27 1iieA10 PRO 147 HB3 -0.09 0.08 0.07 -0.04 2.02 2.04 1iieA10 PRO 147 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1iieA10 PRO 147 HG3 0.02 0.11 0.03 -0.04 2.03 2.15 1iieA10 PRO 147 HD2 0.08 -0.13 -0.22 -0.04 3.68 3.38 1iieA10 PRO 147 HD3 0.12 0.17 0.11 -0.04 3.65 4.00 1iieA10 GLU 148 H 0.04 0.26 -0.49 -0.55 8.60 7.86 1iieA10 GLU 148 HA 0.00 0.15 0.60 -0.75 4.29 4.29 1iieA10 GLU 148 HB2 0.05 0.05 0.18 -0.04 2.09 2.32 1iieA10 GLU 148 HB3 0.04 0.07 0.06 -0.04 1.99 2.12 1iieA10 GLU 148 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1iieA10 GLU 148 HG3 0.03 -0.05 0.11 -0.04 2.34 2.38 1iieA10 ASN 149 H 0.08 1.13 0.07 -0.55 8.53 9.27 1iieA10 ASN 149 HA 0.02 -0.02 0.32 -0.75 4.76 4.33 1iieA10 ASN 149 HB2 0.25 0.01 0.09 -0.04 2.88 3.19 1iieA10 ASN 149 HB3 0.12 -0.02 0.01 -0.04 2.79 2.86 1iieA10 ASN 149 HD21 0.11 -0.20 -0.31 -0.04 7.03 6.59 1iieA10 ASN 149 HD22 0.04 0.48 -0.32 -0.04 7.74 7.90 1iieA10 LEU 150 H 0.07 0.32 -0.52 -0.55 8.37 7.69 1iieA10 LEU 150 HA 0.47 0.09 0.52 -0.75 4.35 4.68 1iieA10 LEU 150 HB2 -0.08 0.02 0.18 -0.04 1.64 1.72 1iieA10 LEU 150 HB3 0.29 -0.01 -0.02 -0.04 1.64 1.85 1iieA10 LEU 150 HG -0.04 0.10 0.04 -0.04 1.64 1.70 1iieA10 LEU 150 HD13 -0.81 -0.02 -0.06 -0.04 0.93 -0.01 1iieA10 LEU 150 HD23 0.28 -0.01 -0.02 -0.04 0.89 1.10 1iieA10 ARG 151 H -0.05 0.33 -0.24 -0.55 8.46 7.95 1iieA10 ARG 151 HA -0.52 0.03 0.41 -0.75 4.34 3.50 1iieA10 ARG 151 HB2 -0.09 0.05 0.20 -0.04 1.90 2.02 1iieA10 ARG 151 HB3 -0.16 -0.03 0.10 -0.04 1.80 1.66 1iieA10 ARG 151 HG2 -0.08 -0.13 0.12 -0.04 1.67 1.54 1iieA10 ARG 151 HG3 -0.06 0.08 0.16 -0.04 1.67 1.80 1iieA10 ARG 151 HD2 -0.15 -0.02 0.05 -0.04 3.22 3.06 1iieA10 ARG 151 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.11 1iieA10 HIS 152 H 0.04 0.43 -0.57 -0.55 8.41 7.75 1iieA10 HIS 152 HA -0.12 0.06 0.41 -0.75 4.63 4.23 1iieA10 HIS 152 HB2 -0.04 0.01 -0.00 -0.04 3.26 3.19 1iieA10 HIS 152 HB3 -0.01 0.02 0.13 -0.04 3.20 3.30 1iieA10 HIS 152 HD2 -0.02 -0.06 -0.07 -0.04 6.97 6.77 1iieA10 HIS 152 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.52 1iieA10 LEU 153 H 0.15 0.52 -0.14 -0.55 8.37 8.36 1iieA10 LEU 153 HA 0.17 -0.04 0.35 -0.75 4.35 4.08 1iieA10 LEU 153 HB2 0.50 0.14 0.23 -0.04 1.64 2.47 1iieA10 LEU 153 HB3 0.47 -0.06 0.01 -0.04 1.64 2.02 1iieA10 LEU 153 HG 0.12 0.11 0.17 -0.04 1.64 1.99 1iieA10 LEU 153 HD13 0.23 -0.02 0.00 -0.04 0.93 1.10 1iieA10 LEU 153 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1iieA10 LYS 154 H -0.53 0.42 -0.60 -0.55 8.42 7.16 1iieA10 LYS 154 HA -0.63 -0.04 0.33 -0.75 4.32 3.22 1iieA10 LYS 154 HB2 -4.37 0.06 0.06 -0.04 1.87 -2.43 1iieA10 LYS 154 HB3 -1.15 0.02 0.19 -0.04 1.79 0.80 1iieA10 LYS 154 HG2 -2.08 -0.05 -0.04 -0.04 1.46 -0.75 1iieA10 LYS 154 HG3 -1.75 -0.05 -0.04 -0.04 1.46 -0.42 1iieA10 LYS 154 HD2 -0.56 -0.01 -0.01 -0.04 1.69 1.06 1iieA10 LYS 154 HD3 -0.53 0.10 -0.60 -0.04 1.68 0.61 1iieA10 LYS 154 HE2 -0.21 -0.01 -0.08 -0.04 2.99 2.64 1iieA10 LYS 154 HE3 -0.24 -0.03 -0.05 -0.04 2.99 2.62 1iieA10 ASN 155 H -0.43 0.78 -0.03 -0.55 8.53 8.31 1iieA10 ASN 155 HA -0.22 -0.04 0.43 -0.75 4.76 4.17 1iieA10 ASN 155 HB2 -0.25 -0.02 0.19 -0.04 2.88 2.76 1iieA10 ASN 155 HB3 -0.25 -0.01 0.13 -0.04 2.79 2.61 1iieA10 ASN 155 HD21 -0.15 -0.02 0.05 -0.04 7.03 6.87 1iieA10 ASN 155 HD22 -0.11 -0.05 0.05 -0.04 7.74 7.59 1iieA10 THR 156 H -0.14 0.18 -0.86 -0.55 8.28 6.91 1iieA10 THR 156 HA -0.11 0.07 0.85 -0.75 4.39 4.45 1iieA10 THR 156 HB 0.10 -0.13 0.02 -0.04 4.32 4.27 1iieA10 THR 156 HG23 0.04 -0.04 -0.13 -0.04 1.22 1.05 1iieA10 MET 157 H 0.04 0.18 0.16 -0.55 8.47 8.31 1iieA10 MET 157 HA 0.00 -0.02 0.38 -0.75 4.52 4.13 1iieA10 MET 157 HB2 0.01 -0.08 0.17 -0.04 2.15 2.21 1iieA10 MET 157 HB3 0.09 -0.04 0.28 -0.04 2.03 2.32 1iieA10 MET 157 HG2 0.24 0.10 -0.31 -0.04 2.63 2.62 1iieA10 MET 157 HG3 0.17 -0.21 -0.11 -0.04 2.56 2.37 1iieA10 MET 157 HE3 0.04 0.03 -0.29 -0.04 2.10 1.84 1iieA10 GLU 158 H 0.03 0.09 0.20 -0.55 8.60 8.37 1iieA10 GLU 158 HA 0.04 0.14 0.53 -0.75 4.29 4.25 1iieA10 GLU 158 HB2 0.03 0.07 0.29 -0.04 2.09 2.44 1iieA10 GLU 158 HB3 0.06 -0.26 0.13 -0.04 1.99 1.87 1iieA10 GLU 158 HG2 0.02 0.06 0.12 -0.04 2.34 2.50 1iieA10 GLU 158 HG3 0.00 0.10 0.11 -0.04 2.34 2.51 1iieA10 THR 159 H 0.06 0.27 0.26 -0.55 8.28 8.32 1iieA10 THR 159 HA 0.19 0.21 0.39 -0.75 4.39 4.43 1iieA10 THR 159 HB 0.07 -0.08 0.09 -0.04 4.32 4.37 1iieA10 THR 159 HG23 0.11 0.00 0.02 -0.04 1.22 1.31 1iieA10 ILE 160 H 0.09 0.08 -0.47 -0.55 8.25 7.40 1iieA10 ILE 160 HA 0.10 0.14 0.58 -0.75 4.18 4.24 1iieA10 ILE 160 HB 0.06 0.04 0.06 -0.04 1.89 2.01 1iieA10 ILE 160 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 1iieA10 ILE 160 HG13 0.06 -0.04 0.08 -0.04 1.21 1.26 1iieA10 ILE 160 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1iieA10 ILE 160 HD13 0.04 0.02 0.02 -0.04 0.88 0.91 1iieA10 ASP 161 H 0.12 0.23 -0.17 -0.55 8.40 8.02 1iieA10 ASP 161 HA 0.07 0.09 0.55 -0.75 4.63 4.59 1iieA10 ASP 161 HB2 0.09 0.08 0.26 -0.04 2.71 3.10 1iieA10 ASP 161 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1iieA10 TRP 162 H 0.31 0.73 -0.23 -0.55 7.97 8.24 1iieA10 TRP 162 HA 0.24 0.03 0.37 -0.75 4.62 4.50 1iieA10 TRP 162 HB2 0.08 0.16 -0.07 -0.04 3.23 3.36 1iieA10 TRP 162 HB3 0.05 0.12 0.14 -0.04 3.23 3.50 1iieA10 TRP 162 HD1 0.02 0.05 -0.13 -0.04 7.22 7.13 1iieA10 TRP 162 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1iieA10 TRP 162 HE3 0.34 0.03 -0.26 -0.04 7.59 7.66 1iieA10 TRP 162 HZ2 -0.09 -0.01 -0.09 -0.04 7.44 7.21 1iieA10 TRP 162 HZ3 0.38 -0.03 0.04 -0.04 7.13 7.47 1iieA10 TRP 162 HH2 -0.16 -0.12 -0.12 -0.04 7.19 6.75 1iieA10 LYS 163 H 0.18 0.36 -0.30 -0.55 8.42 8.11 1iieA10 LYS 163 HA -0.06 0.02 0.40 -0.75 4.32 3.92 1iieA10 LYS 163 HB2 0.07 0.10 0.32 -0.04 1.87 2.32 1iieA10 LYS 163 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.75 1iieA10 LYS 163 HG2 0.14 0.28 0.10 -0.04 1.46 1.94 1iieA10 LYS 163 HG3 0.07 -0.06 0.04 -0.04 1.46 1.47 1iieA10 LYS 163 HD2 0.05 -0.02 0.02 -0.04 1.69 1.71 1iieA10 LYS 163 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 1iieA10 LYS 163 HE2 0.14 -0.03 -0.00 -0.04 2.99 3.06 1iieA10 LYS 163 HE3 0.29 0.08 -0.00 -0.04 2.99 3.32 1iieA10 VAL 164 H 0.05 0.51 -0.31 -0.55 8.24 7.94 1iieA10 VAL 164 HA 0.09 0.02 0.41 -0.75 4.13 3.89 1iieA10 VAL 164 HB 0.10 0.13 0.16 -0.04 2.12 2.46 1iieA10 VAL 164 HG13 0.15 -0.02 -0.01 -0.04 0.97 1.05 1iieA10 VAL 164 HG23 0.07 -0.05 0.08 -0.04 0.95 1.02 1iieA10 PHE 165 H 0.07 0.55 -0.25 -0.55 8.34 8.15 1iieA10 PHE 165 HA -0.03 0.02 0.44 -0.75 4.62 4.29 1iieA10 PHE 165 HB2 -0.10 0.13 0.12 -0.04 3.15 3.25 1iieA10 PHE 165 HB3 -0.53 0.02 0.19 -0.04 3.06 2.70 1iieA10 PHE 165 HD2 0.03 -0.01 0.03 -0.04 7.28 7.30 1iieA10 PHE 165 HE2 -0.11 0.00 -0.01 -0.04 7.38 7.22 1iieA10 PHE 165 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 1iieA10 GLU 166 H -0.66 0.95 -0.12 -0.55 8.60 8.22 1iieA10 GLU 166 HA -0.75 -0.01 0.43 -0.75 4.29 3.21 1iieA10 GLU 166 HB2 -0.54 0.20 0.26 -0.04 2.09 1.97 1iieA10 GLU 166 HB3 -0.33 -0.06 0.03 -0.04 1.99 1.60 1iieA10 GLU 166 HG2 -2.88 0.02 0.04 -0.04 2.34 -0.52 1iieA10 GLU 166 HG3 -0.62 -0.02 -0.02 -0.04 2.34 1.64 1iieA10 SER 167 H -0.15 0.68 -0.12 -0.55 8.46 8.32 1iieA10 SER 167 HA -0.23 -0.03 0.39 -0.75 4.49 3.87 1iieA10 SER 167 HB2 0.05 0.13 0.26 -0.04 3.95 4.34 1iieA10 SER 167 HB3 0.14 -0.05 0.04 -0.04 3.93 4.02 1iieA10 TRP 168 H 0.25 0.42 -0.60 -0.55 7.97 7.49 1iieA10 TRP 168 HA 0.29 -0.02 0.47 -0.75 4.62 4.60 1iieA10 TRP 168 HB2 0.18 0.15 0.17 -0.04 3.23 3.68 1iieA10 TRP 168 HB3 0.24 0.19 0.27 -0.04 3.23 3.89 1iieA10 TRP 168 HD1 0.13 0.00 0.00 -0.04 7.22 7.31 1iieA10 TRP 168 HE1 0.09 -0.01 -0.01 -0.04 10.20 10.23 1iieA10 TRP 168 HE3 0.10 0.09 -0.66 -0.04 7.59 7.07 1iieA10 TRP 168 HZ2 0.10 0.00 -0.02 -0.04 7.44 7.49 1iieA10 TRP 168 HZ3 -0.57 -0.00 -0.04 -0.04 7.13 6.48 1iieA10 TRP 168 HH2 0.11 0.00 -0.01 -0.04 7.19 7.24 1iieA10 MET 169 H 0.16 0.71 -0.03 -0.55 8.47 8.77 1iieA10 MET 169 HA 0.54 0.01 0.46 -0.75 4.52 4.78 1iieA10 MET 169 HB2 -0.32 0.15 0.29 -0.04 2.15 2.23 1iieA10 MET 169 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.93 1iieA10 MET 169 HG2 -0.14 -0.04 0.04 -0.04 2.63 2.45 1iieA10 MET 169 HG3 -0.17 0.00 0.02 -0.04 2.56 2.37 1iieA10 MET 169 HE3 -2.21 0.02 -0.17 -0.04 2.10 -0.31 1iieA10 HIS 170 H 0.10 0.81 -0.12 -0.55 8.41 8.66 1iieA10 HIS 170 HA 0.03 0.01 0.42 -0.75 4.63 4.33 1iieA10 HIS 170 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.13 1iieA10 HIS 170 HB3 -0.25 0.09 0.25 -0.04 3.20 3.25 1iieA10 HIS 170 HD2 -0.07 -0.01 0.00 -0.04 6.97 6.85 1iieA10 HIS 170 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 1iieA10 HIS 171 H -0.06 0.81 -0.06 -0.55 8.41 8.55 1iieA10 HIS 171 HA -0.17 -0.04 0.45 -0.75 4.63 4.12 1iieA10 HIS 171 HB2 -0.17 0.10 0.26 -0.04 3.26 3.42 1iieA10 HIS 171 HB3 -0.14 -0.06 0.07 -0.04 3.20 3.03 1iieA10 HIS 171 HD2 0.09 -0.05 0.02 -0.04 6.97 6.99 1iieA10 HIS 171 HE1 0.06 -0.05 -0.01 -0.04 7.75 7.70 1iieA10 TRP 172 H 0.03 0.71 -0.17 -0.55 7.97 8.00 1iieA10 TRP 172 HA -0.35 -0.06 0.35 -0.75 4.62 3.80 1iieA10 TRP 172 HB2 -0.94 0.03 0.16 -0.04 3.23 2.44 1iieA10 TRP 172 HB3 0.00 0.10 0.27 -0.04 3.23 3.56 1iieA10 TRP 172 HD1 -0.11 -0.02 0.03 -0.04 7.22 7.08 1iieA10 TRP 172 HE1 0.32 -0.02 -0.01 -0.04 10.20 10.45 1iieA10 TRP 172 HE3 0.11 0.31 -0.02 -0.04 7.59 7.94 1iieA10 TRP 172 HZ2 0.24 -0.02 -0.02 -0.04 7.44 7.60 1iieA10 TRP 172 HZ3 0.14 -0.03 -0.03 -0.04 7.13 7.16 1iieA10 TRP 172 HH2 0.19 -0.03 -0.02 -0.04 7.19 7.29 1iieA10 LEU 173 H 0.22 0.48 -0.54 -0.55 8.37 7.98 1iieA10 LEU 173 HA -0.55 -0.03 0.43 -0.75 4.35 3.45 1iieA10 LEU 173 HB2 0.32 0.19 0.19 -0.04 1.64 2.29 1iieA10 LEU 173 HB3 -0.06 0.09 0.29 -0.04 1.64 1.92 1iieA10 LEU 173 HG -0.07 -0.03 -0.10 -0.04 1.64 1.40 1iieA10 LEU 173 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 1iieA10 LEU 173 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1iieA10 LEU 174 H -0.22 0.80 0.14 -0.55 8.37 8.54 1iieA10 LEU 174 HA -0.15 -0.03 0.39 -0.75 4.35 3.80 1iieA10 LEU 174 HB2 -0.12 0.05 0.28 -0.04 1.64 1.81 1iieA10 LEU 174 HB3 -0.10 -0.04 0.04 -0.04 1.64 1.50 1iieA10 LEU 174 HG -0.57 0.19 0.10 -0.04 1.64 1.32 1iieA10 LEU 174 HD13 -0.16 -0.02 -0.01 -0.04 0.93 0.70 1iieA10 LEU 174 HD23 -0.13 -0.02 0.03 -0.04 0.89 0.74 1iieA10 PHE 175 H 0.00 0.52 -0.04 -0.55 8.34 8.27 1iieA10 PHE 175 HA -0.13 -0.05 0.32 -0.75 4.62 4.00 1iieA10 PHE 175 HB2 -0.17 0.03 0.09 -0.04 3.15 3.05 1iieA10 PHE 175 HB3 -0.31 0.11 0.11 -0.04 3.06 2.93 1iieA10 PHE 175 HD2 -0.16 0.03 -0.17 -0.04 7.28 6.94 1iieA10 PHE 175 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 1iieA10 PHE 175 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 1iieA10 GLU 176 H -0.12 0.48 -0.19 -0.55 8.60 8.22 1iieA10 GLU 176 HA 0.04 -0.05 0.34 -0.75 4.29 3.87 1iieA10 GLU 176 HB2 -0.58 0.23 0.26 -0.04 2.09 1.96 1iieA10 GLU 176 HB3 -0.20 -0.07 0.01 -0.04 1.99 1.70 1iieA10 GLU 176 HG2 -0.13 -0.07 0.05 -0.04 2.34 2.15 1iieA10 GLU 176 HG3 -0.29 -0.04 0.09 -0.04 2.34 2.06 1iieA10 MET 177 H -0.18 0.70 -0.06 -0.55 8.47 8.38 1iieA10 MET 177 HA -0.16 -0.01 0.44 -0.75 4.52 4.04 1iieA10 MET 177 HB2 -0.16 -0.07 0.09 -0.04 2.15 1.97 1iieA10 MET 177 HB3 -0.14 0.10 0.26 -0.04 2.03 2.21 1iieA10 MET 177 HG2 -0.09 -0.04 -0.10 -0.04 2.63 2.37 1iieA10 MET 177 HG3 -0.10 0.01 -0.06 -0.04 2.56 2.37 1iieA10 MET 177 HE3 -0.07 -0.02 -0.03 -0.04 2.10 1.95 1iieA10 SER 178 H -0.14 0.94 0.10 -0.55 8.46 8.82 1iieA10 SER 178 HA -0.10 -0.03 0.37 -0.75 4.49 3.98 1iieA10 SER 178 HB2 -0.16 -0.07 0.00 -0.04 3.95 3.68 1iieA10 SER 178 HB3 -0.13 -0.08 0.03 -0.04 3.93 3.71 1iieA10 ARG 179 H -0.26 0.97 -0.11 -0.55 8.46 8.51 1iieA10 ARG 179 HA -0.21 -0.01 0.53 -0.75 4.34 3.90 1iieA10 ARG 179 HB2 -0.31 -0.13 0.16 -0.04 1.90 1.58 1iieA10 ARG 179 HB3 -0.76 -0.04 0.10 -0.04 1.80 1.06 1iieA10 ARG 179 HG2 -0.19 -0.13 -0.35 -0.04 1.67 0.96 1iieA10 ARG 179 HG3 -0.10 0.38 0.02 -0.04 1.67 1.93 1iieA10 ARG 179 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.01 1iieA10 ARG 179 HD3 0.01 -0.08 0.01 -0.04 3.22 3.13 1iieA10 HIS 180 H 0.01 0.50 -0.85 -0.55 8.41 7.53 1iieA10 HIS 180 HA -0.07 -0.07 0.65 -0.75 4.63 4.39 1iieA10 HIS 180 HB2 -0.10 0.28 0.38 -0.04 3.26 3.79 1iieA10 HIS 180 HB3 -0.06 -0.01 0.28 -0.04 3.20 3.36 1iieA10 HIS 180 HD2 -0.10 0.10 -0.12 -0.04 6.97 6.81 1iieA10 HIS 180 HE1 -0.01 -0.11 0.03 -0.04 7.75 7.61 1iieA10 SER 181 H -0.07 0.28 -0.70 -0.55 8.46 7.42 1iieA10 SER 181 HA -0.02 0.09 0.32 -0.75 4.49 4.12 1iieA10 SER 181 HB2 -0.06 0.05 0.06 -0.04 3.95 3.97 1iieA10 SER 181 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.81 1iieA10 LEU 182 H -0.10 0.02 -0.48 -0.55 8.37 7.27 1iieA10 LEU 182 HA -0.04 0.13 0.65 -0.75 4.35 4.34 1iieA10 LEU 182 HB2 -0.12 -0.10 0.14 -0.04 1.64 1.52 1iieA10 LEU 182 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 1iieA10 LEU 182 HG -0.07 -0.06 -0.19 -0.04 1.64 1.28 1iieA10 LEU 182 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 1iieA10 LEU 182 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 1iieA10 GLU 183 H -0.16 0.02 0.01 -0.55 8.60 7.92 1iieA10 GLU 183 HA 0.02 -0.02 0.42 -0.75 4.29 3.97 1iieA10 GLU 183 HB2 -0.32 0.02 0.21 -0.04 2.09 1.97 1iieA10 GLU 183 HB3 0.22 -0.01 0.05 -0.04 1.99 2.21 1iieA10 GLU 183 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.18 1iieA10 GLU 183 HG3 -0.12 0.01 0.05 -0.04 2.34 2.24 1iieA10 GLN 184 H 0.04 0.13 -0.00 -0.55 8.47 8.09 1iieA10 GLN 184 HA 0.05 0.03 0.51 -0.75 4.36 4.19 1iieA10 GLN 184 HB2 0.03 0.09 -0.58 -0.04 2.15 1.66 1iieA10 GLN 184 HB3 0.01 -0.04 0.14 -0.04 2.02 2.10 1iieA10 GLN 184 HG2 0.04 0.04 0.20 -0.04 2.40 2.64 1iieA10 GLN 184 HG3 0.03 0.11 -0.07 -0.04 2.39 2.42 1iieA10 GLN 184 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 1iieA10 GLN 184 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.55 1iieA10 LYS 185 H 0.03 0.05 0.03 -0.55 8.42 7.98 1iieA10 LYS 185 HA 0.01 -0.02 0.43 -0.75 4.32 3.99 1iieA10 LYS 185 HB2 0.01 0.14 -0.41 -0.04 1.87 1.57 1iieA10 LYS 185 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1iieA10 LYS 185 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1iieA10 LYS 185 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 1iieA10 LYS 185 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1iieA10 LYS 185 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1iieA10 LYS 185 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1iieA10 LYS 185 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1iieA10 PRO 186 HA 0.01 0.12 0.43 -0.51 4.44 4.49 1iieA10 PRO 186 HB2 0.01 0.11 0.07 -0.04 2.28 2.42 1iieA10 PRO 186 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1iieA10 PRO 186 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1iieA10 PRO 186 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1iieA10 PRO 186 HD2 0.01 0.08 0.20 -0.04 3.68 3.94 1iieA10 PRO 186 HD3 0.02 0.02 0.15 -0.04 3.65 3.80 1iieA10 THR 187 H 0.00 0.08 0.14 -0.55 8.28 7.96 1iieA10 THR 187 HA 0.00 0.21 0.80 -0.75 4.39 4.65 1iieA10 THR 187 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1iieA10 THR 187 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1iieA10 ASP 188 H 0.00 0.25 0.11 -0.55 8.40 8.21 1iieA10 ASP 188 HA 0.00 0.01 0.60 -0.75 4.63 4.50 1iieA10 ASP 188 HB2 0.00 0.05 -0.02 -0.04 2.71 2.71 1iieA10 ASP 188 HB3 0.00 0.09 -0.23 -0.04 2.70 2.52 1iieA10 ALA 189 H 0.00 0.09 0.12 -0.55 8.40 8.06 1iieA10 ALA 189 HA -0.00 0.04 0.46 -0.75 4.34 4.08 1iieA10 ALA 189 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1iieA10 PRO 190 HA 0.00 0.09 0.48 -0.51 4.44 4.50 1iieA10 PRO 190 HB2 0.00 0.13 -0.06 -0.04 2.28 2.31 1iieA10 PRO 190 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1iieA10 PRO 190 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 1iieA10 PRO 190 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1iieA10 PRO 190 HD2 0.00 -0.07 0.13 -0.04 3.68 3.70 1iieA10 PRO 190 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 1iieA10 PRO 191 HA 0.00 0.15 0.41 -0.51 4.44 4.49 1iieA10 PRO 191 HB2 0.00 0.00 -0.03 -0.04 2.28 2.22 1iieA10 PRO 191 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1iieA10 PRO 191 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 1iieA10 PRO 191 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1iieA10 PRO 191 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 1iieA10 PRO 191 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 1iieA10 LYS 192 H 0.00 0.12 -0.17 -0.55 8.42 7.81 1iieA10 LYS 192 HA 0.00 0.26 0.64 -0.75 4.32 4.47 1iieA10 LYS 192 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.74 1iieA10 LYS 192 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1iieA10 LYS 192 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1iieA10 LYS 192 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 1iieA10 LYS 192 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1iieA10 LYS 192 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1iieA10 LYS 192 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1iieA10 LYS 192 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95