============================================================================= 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 3.905 -4.558 9.685 -99.200 -91.000 HIS 8 0.900 8.869 -13.487 3.920 -99.200 -91.000 HIS 11 0.900 15.347 -11.919 0.398 -99.200 -91.000 TYR 22 0.840 12.681 -3.300 -3.888 -99.200 -91.000 PHE 29 1.000 7.745 8.942 2.943 -99.200 -91.000 HIS 35 0.900 18.232 7.721 -3.959 -99.200 -91.000 TRP 45 1.040 8.413 9.349 -9.055 -99.200 -91.000 TRP6 45 1.020 8.714 9.047 -6.692 -99.200 -91.000 PHE 48 1.000 7.259 4.796 -4.191 -99.200 -91.000 TRP 51 1.040 2.113 1.025 -4.007 -99.200 -91.000 TRP6 51 1.020 2.213 1.617 -1.679 -99.200 -91.000 HIS 53 0.900 -3.737 8.797 -6.683 -99.200 -91.000 HIS 54 0.900 -3.606 4.355 -7.320 -99.200 -91.000 TRP 55 1.040 0.194 4.565 1.777 -99.200 -91.000 TRP6 55 1.020 0.559 6.794 2.595 -99.200 -91.000 PHE 58 1.000 -6.790 1.198 2.005 -99.200 -91.000 HIS 63 0.900 -6.655 9.494 8.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iieA3 TYR 118 HA 0.04 0.01 0.18 -0.75 4.56 4.04 1iieA3 TYR 118 HB2 0.06 0.04 0.03 -0.04 3.06 3.15 1iieA3 TYR 118 HB3 0.04 -0.20 0.05 -0.04 2.98 2.82 1iieA3 TYR 118 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 1iieA3 TYR 118 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1iieA3 GLY 119 H 0.08 0.07 0.03 -0.55 8.43 8.07 1iieA3 GLY 119 HA2 -0.08 -0.08 0.42 -0.51 4.01 3.75 1iieA3 GLY 119 HA3 -0.12 0.11 0.44 -0.51 4.01 3.94 1iieA3 ASN 120 H -0.11 0.13 0.15 -0.55 8.53 8.15 1iieA3 ASN 120 HA -0.19 0.21 0.45 -0.75 4.76 4.47 1iieA3 ASN 120 HB2 -0.97 0.06 -0.71 -0.04 2.88 1.21 1iieA3 ASN 120 HB3 -0.15 -0.29 0.06 -0.04 2.79 2.37 1iieA3 ASN 120 HD21 -0.31 0.54 0.48 -0.04 7.03 7.70 1iieA3 ASN 120 HD22 -0.21 -0.06 0.11 -0.04 7.74 7.54 1iieA3 MET 121 H -0.06 0.27 0.16 -0.55 8.47 8.29 1iieA3 MET 121 HA -0.02 0.13 0.51 -0.75 4.52 4.39 1iieA3 MET 121 HB2 -0.00 0.03 0.09 -0.04 2.15 2.23 1iieA3 MET 121 HB3 0.01 0.04 0.09 -0.04 2.03 2.13 1iieA3 MET 121 HG2 -0.03 0.02 0.02 -0.04 2.63 2.60 1iieA3 MET 121 HG3 -0.03 0.03 0.10 -0.04 2.56 2.62 1iieA3 MET 121 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 1iieA3 THR 122 H 0.07 0.12 -0.26 -0.55 8.28 7.66 1iieA3 THR 122 HA 0.10 0.09 0.31 -0.75 4.39 4.14 1iieA3 THR 122 HB 0.22 -0.01 -0.06 -0.04 4.32 4.43 1iieA3 THR 122 HG23 0.09 0.03 -0.07 -0.04 1.22 1.23 1iieA3 GLU 123 H 0.01 0.25 -0.58 -0.55 8.60 7.74 1iieA3 GLU 123 HA -0.07 0.09 0.45 -0.75 4.29 4.01 1iieA3 GLU 123 HB2 -0.06 0.15 0.17 -0.04 2.09 2.31 1iieA3 GLU 123 HB3 -0.12 0.06 0.04 -0.04 1.99 1.92 1iieA3 GLU 123 HG2 -0.08 0.06 0.03 -0.04 2.34 2.32 1iieA3 GLU 123 HG3 0.00 -0.11 0.00 -0.04 2.34 2.19 1iieA3 ASP 124 H -0.03 0.31 -0.05 -0.55 8.40 8.08 1iieA3 ASP 124 HA -0.18 0.09 0.48 -0.75 4.63 4.27 1iieA3 ASP 124 HB2 0.02 0.12 0.18 -0.04 2.71 2.98 1iieA3 ASP 124 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 1iieA3 HIS 125 H 0.11 0.32 -0.38 -0.55 8.41 7.91 1iieA3 HIS 125 HA 0.09 0.13 0.58 -0.75 4.63 4.67 1iieA3 HIS 125 HB2 0.03 0.00 -0.01 -0.04 3.26 3.24 1iieA3 HIS 125 HB3 0.02 0.05 0.07 -0.04 3.20 3.31 1iieA3 HIS 125 HD2 0.02 0.01 -0.08 -0.04 6.97 6.88 1iieA3 HIS 125 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1iieA3 VAL 126 H 0.03 0.46 -0.10 -0.55 8.24 8.08 1iieA3 VAL 126 HA -0.00 0.09 0.58 -0.75 4.13 4.04 1iieA3 VAL 126 HB -0.05 0.03 0.26 -0.04 2.12 2.31 1iieA3 VAL 126 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.79 1iieA3 VAL 126 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.94 1iieA3 MET 127 H -0.16 0.63 -0.02 -0.55 8.47 8.37 1iieA3 MET 127 HA -0.50 0.04 0.38 -0.75 4.52 3.69 1iieA3 MET 127 HB2 -0.45 0.07 0.15 -0.04 2.15 1.88 1iieA3 MET 127 HB3 -0.33 -0.03 0.19 -0.04 2.03 1.81 1iieA3 MET 127 HG2 -0.33 -0.02 -0.07 -0.04 2.63 2.17 1iieA3 MET 127 HG3 -0.83 -0.01 -0.01 -0.04 2.56 1.67 1iieA3 MET 127 HE3 -0.20 -0.01 -0.04 -0.04 2.10 1.81 1iieA3 HIS 128 H -0.09 0.26 -0.54 -0.55 8.41 7.50 1iieA3 HIS 128 HA -0.06 0.08 0.44 -0.75 4.63 4.33 1iieA3 HIS 128 HB2 -0.13 0.18 0.20 -0.04 3.26 3.46 1iieA3 HIS 128 HB3 -0.13 -0.01 -0.03 -0.04 3.20 2.99 1iieA3 HIS 128 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 1iieA3 HIS 128 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 1iieA3 LEU 129 H -0.03 0.24 -0.49 -0.55 8.37 7.53 1iieA3 LEU 129 HA -0.03 0.02 0.39 -0.75 4.35 3.98 1iieA3 LEU 129 HB2 -0.04 0.07 0.30 -0.04 1.64 1.94 1iieA3 LEU 129 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1iieA3 LEU 129 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 1iieA3 LEU 129 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1iieA3 LEU 129 HD23 -0.18 0.02 0.02 -0.04 0.89 0.70 1iieA3 LEU 130 H -0.00 0.25 -0.77 -0.55 8.37 7.29 1iieA3 LEU 130 HA 0.05 0.07 0.75 -0.75 4.35 4.47 1iieA3 LEU 130 HB2 0.08 0.14 0.11 -0.04 1.64 1.93 1iieA3 LEU 130 HB3 0.18 -0.07 0.04 -0.04 1.64 1.75 1iieA3 LEU 130 HG 0.01 -0.00 -0.16 -0.04 1.64 1.45 1iieA3 LEU 130 HD13 -0.06 -0.06 -0.13 -0.04 0.93 0.64 1iieA3 LEU 130 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.86 1iieA3 GLN 131 H 0.05 0.30 -0.07 -0.55 8.47 8.22 1iieA3 GLN 131 HA 0.08 0.14 0.54 -0.75 4.36 4.37 1iieA3 GLN 131 HB2 0.11 -0.03 0.25 -0.04 2.15 2.44 1iieA3 GLN 131 HB3 0.10 -0.05 0.11 -0.04 2.02 2.13 1iieA3 GLN 131 HG2 0.10 0.05 0.05 -0.04 2.40 2.57 1iieA3 GLN 131 HG3 0.12 0.09 0.04 -0.04 2.39 2.60 1iieA3 GLN 131 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1iieA3 GLN 131 HE22 -0.15 -0.06 -0.04 -0.04 7.69 7.39 1iieA3 ASN 132 H 0.04 0.08 -0.57 -0.55 8.53 7.53 1iieA3 ASN 132 HA 0.02 0.16 0.73 -0.75 4.76 4.92 1iieA3 ASN 132 HB2 0.01 0.18 0.03 -0.04 2.88 3.06 1iieA3 ASN 132 HB3 0.00 -0.00 -0.07 -0.04 2.79 2.67 1iieA3 ASN 132 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 1iieA3 ASN 132 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.63 1iieA3 ALA 133 H 0.02 0.10 -0.17 -0.55 8.40 7.80 1iieA3 ALA 133 HA 0.01 0.03 0.45 -0.75 4.34 4.09 1iieA3 ALA 133 HB3 0.02 0.04 0.15 -0.04 1.41 1.59 1iieA3 ASP 134 H 0.03 0.34 -0.27 -0.55 8.40 7.95 1iieA3 ASP 134 HA 0.01 0.24 0.93 -0.75 4.63 5.06 1iieA3 ASP 134 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 1iieA3 ASP 134 HB3 0.00 -0.15 -0.02 -0.04 2.70 2.49 1iieA3 PRO 135 HA 0.01 0.23 0.42 -0.51 4.44 4.59 1iieA3 PRO 135 HB2 0.00 -0.01 0.07 -0.04 2.28 2.31 1iieA3 PRO 135 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1iieA3 PRO 135 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.98 1iieA3 PRO 135 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1iieA3 PRO 135 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1iieA3 PRO 135 HD3 0.01 0.27 0.03 -0.04 3.65 3.92 1iieA3 LEU 136 H -0.00 0.03 -0.60 -0.55 8.37 7.25 1iieA3 LEU 136 HA -0.02 0.22 0.79 -0.75 4.35 4.59 1iieA3 LEU 136 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 1iieA3 LEU 136 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.69 1iieA3 LEU 136 HG -0.00 -0.08 -0.32 -0.04 1.64 1.20 1iieA3 LEU 136 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1iieA3 LEU 136 HD23 -0.01 0.06 -0.08 -0.04 0.89 0.82 1iieA3 LYS 137 H -0.01 0.37 -0.24 -0.55 8.42 7.98 1iieA3 LYS 137 HA -0.15 0.03 0.71 -0.75 4.32 4.17 1iieA3 LYS 137 HB2 0.03 0.30 0.15 -0.04 1.87 2.31 1iieA3 LYS 137 HB3 0.03 -0.05 -0.11 -0.04 1.79 1.63 1iieA3 LYS 137 HG2 -0.01 -0.12 -0.07 -0.04 1.46 1.22 1iieA3 LYS 137 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 1iieA3 LYS 137 HD2 -0.23 0.02 0.08 -0.04 1.69 1.52 1iieA3 LYS 137 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.50 1iieA3 LYS 137 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1iieA3 LYS 137 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.84 1iieA3 VAL 138 H -0.34 0.17 0.20 -0.55 8.24 7.72 1iieA3 VAL 138 HA -0.07 0.19 0.84 -0.75 4.13 4.33 1iieA3 VAL 138 HB -0.15 -0.03 -0.01 -0.04 2.12 1.89 1iieA3 VAL 138 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 1iieA3 VAL 138 HG23 -0.06 0.07 -0.32 -0.04 0.95 0.60 1iieA3 TYR 139 H 0.07 0.18 -0.05 -0.55 8.29 7.93 1iieA3 TYR 139 HA -0.09 0.19 0.87 -0.75 4.56 4.78 1iieA3 TYR 139 HB2 -0.09 -0.03 0.12 -0.04 3.06 3.02 1iieA3 TYR 139 HB3 -0.11 0.01 0.07 -0.04 2.98 2.90 1iieA3 TYR 139 HD2 -0.13 0.00 -0.11 -0.04 7.15 6.87 1iieA3 TYR 139 HE2 -0.13 0.04 -0.15 -0.04 6.85 6.57 1iieA3 PRO 140 HA -0.02 0.08 0.34 -0.51 4.44 4.33 1iieA3 PRO 140 HB2 -0.12 0.04 -0.16 -0.04 2.28 2.00 1iieA3 PRO 140 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1iieA3 PRO 140 HG2 -0.06 -0.01 -0.04 -0.04 2.03 1.88 1iieA3 PRO 140 HG3 0.03 0.06 -0.06 -0.04 2.03 2.02 1iieA3 PRO 140 HD2 -0.09 0.17 0.08 -0.04 3.68 3.80 1iieA3 PRO 140 HD3 -0.07 0.10 -0.17 -0.04 3.65 3.47 1iieA3 PRO 141 HA -0.05 0.10 0.42 -0.51 4.44 4.39 1iieA3 PRO 141 HB2 -0.04 -0.04 0.13 -0.04 2.28 2.28 1iieA3 PRO 141 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1iieA3 PRO 141 HG2 -0.04 -0.00 0.16 -0.04 2.03 2.11 1iieA3 PRO 141 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1iieA3 PRO 141 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 1iieA3 PRO 141 HD3 -0.02 0.17 0.19 -0.04 3.65 3.94 1iieA3 LEU 142 H -0.08 0.30 0.17 -0.55 8.37 8.21 1iieA3 LEU 142 HA -0.26 0.06 0.49 -0.75 4.35 3.89 1iieA3 LEU 142 HB2 -0.00 0.01 0.17 -0.04 1.64 1.77 1iieA3 LEU 142 HB3 -0.03 -0.13 0.14 -0.04 1.64 1.58 1iieA3 LEU 142 HG -0.08 0.31 0.12 -0.04 1.64 1.96 1iieA3 LEU 142 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1iieA3 LEU 142 HD23 -0.20 0.00 -0.07 -0.04 0.89 0.58 1iieA3 LYS 143 H -0.07 0.63 -0.31 -0.55 8.42 8.11 1iieA3 LYS 143 HA -0.01 0.05 0.34 -0.75 4.32 3.95 1iieA3 LYS 143 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1iieA3 LYS 143 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1iieA3 LYS 143 HG2 -0.03 -0.10 -0.18 -0.04 1.46 1.11 1iieA3 LYS 143 HG3 -0.03 0.10 0.02 -0.04 1.46 1.51 1iieA3 LYS 143 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1iieA3 LYS 143 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1iieA3 LYS 143 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1iieA3 LYS 143 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1iieA3 GLY 144 H -0.01 -0.04 -0.47 -0.55 8.43 7.36 1iieA3 GLY 144 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 1iieA3 GLY 144 HA3 0.04 -0.07 0.24 -0.51 4.01 3.70 1iieA3 SER 145 H 0.04 0.03 0.14 -0.55 8.46 8.13 1iieA3 SER 145 HA 0.08 0.27 0.66 -0.75 4.49 4.75 1iieA3 SER 145 HB2 0.05 -0.13 0.09 -0.04 3.95 3.91 1iieA3 SER 145 HB3 0.07 0.07 0.15 -0.04 3.93 4.18 1iieA3 PHE 146 H 0.22 0.22 0.17 -0.55 8.34 8.39 1iieA3 PHE 146 HA 0.03 0.10 0.35 -0.75 4.62 4.34 1iieA3 PHE 146 HB2 0.02 0.07 0.16 -0.04 3.15 3.35 1iieA3 PHE 146 HB3 0.03 0.02 0.14 -0.04 3.06 3.21 1iieA3 PHE 146 HD2 0.03 -0.01 0.03 -0.04 7.28 7.28 1iieA3 PHE 146 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1iieA3 PHE 146 HZ -0.25 0.03 -0.03 -0.04 7.32 7.03 1iieA3 PRO 147 HA -0.28 0.14 0.45 -0.51 4.44 4.24 1iieA3 PRO 147 HB2 -0.05 0.06 0.00 -0.04 2.28 2.25 1iieA3 PRO 147 HB3 -0.10 0.08 0.07 -0.04 2.02 2.03 1iieA3 PRO 147 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1iieA3 PRO 147 HG3 0.02 0.11 0.03 -0.04 2.03 2.14 1iieA3 PRO 147 HD2 0.09 -0.14 -0.25 -0.04 3.68 3.34 1iieA3 PRO 147 HD3 0.13 0.18 0.09 -0.04 3.65 4.00 1iieA3 GLU 148 H 0.02 0.31 -0.45 -0.55 8.60 7.94 1iieA3 GLU 148 HA -0.01 0.14 0.58 -0.75 4.29 4.24 1iieA3 GLU 148 HB2 0.04 0.06 0.19 -0.04 2.09 2.34 1iieA3 GLU 148 HB3 0.04 0.06 0.06 -0.04 1.99 2.10 1iieA3 GLU 148 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1iieA3 GLU 148 HG3 0.02 -0.06 0.11 -0.04 2.34 2.38 1iieA3 ASN 149 H 0.07 1.17 0.05 -0.55 8.53 9.27 1iieA3 ASN 149 HA 0.03 -0.03 0.31 -0.75 4.76 4.31 1iieA3 ASN 149 HB2 0.22 0.04 0.07 -0.04 2.88 3.17 1iieA3 ASN 149 HB3 0.14 -0.02 0.00 -0.04 2.79 2.87 1iieA3 ASN 149 HD21 0.16 -0.20 -0.32 -0.04 7.03 6.63 1iieA3 ASN 149 HD22 0.06 0.50 -0.35 -0.04 7.74 7.92 1iieA3 LEU 150 H 0.01 0.31 -0.57 -0.55 8.37 7.58 1iieA3 LEU 150 HA 0.42 0.09 0.53 -0.75 4.35 4.64 1iieA3 LEU 150 HB2 -0.14 0.02 0.18 -0.04 1.64 1.66 1iieA3 LEU 150 HB3 0.25 -0.01 -0.03 -0.04 1.64 1.81 1iieA3 LEU 150 HG -0.21 0.11 0.02 -0.04 1.64 1.53 1iieA3 LEU 150 HD13 -0.74 -0.02 -0.06 -0.04 0.93 0.06 1iieA3 LEU 150 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.09 1iieA3 ARG 151 H -0.08 0.38 -0.18 -0.55 8.46 8.03 1iieA3 ARG 151 HA -0.54 0.03 0.40 -0.75 4.34 3.48 1iieA3 ARG 151 HB2 -0.10 0.04 0.20 -0.04 1.90 2.00 1iieA3 ARG 151 HB3 -0.17 -0.03 0.10 -0.04 1.80 1.66 1iieA3 ARG 151 HG2 -0.10 -0.11 0.14 -0.04 1.67 1.55 1iieA3 ARG 151 HG3 -0.08 0.05 0.14 -0.04 1.67 1.74 1iieA3 ARG 151 HD2 -0.16 -0.02 0.05 -0.04 3.22 3.06 1iieA3 ARG 151 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1iieA3 HIS 152 H 0.02 0.43 -0.60 -0.55 8.41 7.71 1iieA3 HIS 152 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1iieA3 HIS 152 HB2 -0.05 0.04 -0.01 -0.04 3.26 3.20 1iieA3 HIS 152 HB3 -0.02 0.03 0.11 -0.04 3.20 3.28 1iieA3 HIS 152 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.76 1iieA3 HIS 152 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.55 1iieA3 LEU 153 H 0.14 0.51 -0.14 -0.55 8.37 8.33 1iieA3 LEU 153 HA 0.15 -0.04 0.36 -0.75 4.35 4.06 1iieA3 LEU 153 HB2 0.47 0.15 0.24 -0.04 1.64 2.46 1iieA3 LEU 153 HB3 0.47 -0.07 0.02 -0.04 1.64 2.02 1iieA3 LEU 153 HG 0.13 0.13 0.18 -0.04 1.64 2.03 1iieA3 LEU 153 HD13 0.26 -0.02 0.01 -0.04 0.93 1.14 1iieA3 LEU 153 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 1iieA3 LYS 154 H -0.53 0.47 -0.56 -0.55 8.42 7.24 1iieA3 LYS 154 HA -0.63 -0.04 0.33 -0.75 4.32 3.23 1iieA3 LYS 154 HB2 -4.36 0.05 0.04 -0.04 1.87 -2.44 1iieA3 LYS 154 HB3 -1.16 0.01 0.18 -0.04 1.79 0.78 1iieA3 LYS 154 HG2 -2.02 -0.05 -0.05 -0.04 1.46 -0.69 1iieA3 LYS 154 HG3 -1.76 -0.05 -0.05 -0.04 1.46 -0.44 1iieA3 LYS 154 HD2 -0.57 -0.01 -0.01 -0.04 1.69 1.06 1iieA3 LYS 154 HD3 -0.53 0.11 -0.59 -0.04 1.68 0.63 1iieA3 LYS 154 HE2 -0.26 -0.03 -0.06 -0.04 2.99 2.60 1iieA3 LYS 154 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 1iieA3 ASN 155 H -0.43 0.75 -0.05 -0.55 8.53 8.25 1iieA3 ASN 155 HA -0.22 -0.03 0.43 -0.75 4.76 4.18 1iieA3 ASN 155 HB2 -0.26 -0.02 0.19 -0.04 2.88 2.75 1iieA3 ASN 155 HB3 -0.26 -0.02 0.14 -0.04 2.79 2.61 1iieA3 ASN 155 HD21 -0.21 -0.02 -0.02 -0.04 7.03 6.74 1iieA3 ASN 155 HD22 -0.14 -0.05 0.02 -0.04 7.74 7.53 1iieA3 THR 156 H -0.14 0.16 -0.87 -0.55 8.28 6.87 1iieA3 THR 156 HA -0.10 0.08 0.86 -0.75 4.39 4.48 1iieA3 THR 156 HB 0.12 -0.13 0.02 -0.04 4.32 4.29 1iieA3 THR 156 HG23 0.07 -0.04 -0.13 -0.04 1.22 1.08 1iieA3 MET 157 H 0.04 0.18 0.17 -0.55 8.47 8.32 1iieA3 MET 157 HA 0.00 -0.03 0.38 -0.75 4.52 4.13 1iieA3 MET 157 HB2 0.01 -0.09 0.18 -0.04 2.15 2.21 1iieA3 MET 157 HB3 0.09 -0.03 0.29 -0.04 2.03 2.33 1iieA3 MET 157 HG2 0.24 0.11 -0.30 -0.04 2.63 2.64 1iieA3 MET 157 HG3 0.17 -0.21 -0.12 -0.04 2.56 2.37 1iieA3 MET 157 HE3 0.04 0.04 -0.28 -0.04 2.10 1.86 1iieA3 GLU 158 H 0.03 0.08 0.20 -0.55 8.60 8.36 1iieA3 GLU 158 HA 0.04 0.14 0.53 -0.75 4.29 4.25 1iieA3 GLU 158 HB2 0.03 0.08 0.28 -0.04 2.09 2.44 1iieA3 GLU 158 HB3 0.06 -0.29 0.13 -0.04 1.99 1.85 1iieA3 GLU 158 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 1iieA3 GLU 158 HG3 0.01 0.12 0.11 -0.04 2.34 2.54 1iieA3 THR 159 H 0.06 0.26 0.26 -0.55 8.28 8.32 1iieA3 THR 159 HA 0.19 0.22 0.39 -0.75 4.39 4.43 1iieA3 THR 159 HB 0.07 -0.08 0.10 -0.04 4.32 4.37 1iieA3 THR 159 HG23 0.11 0.01 0.01 -0.04 1.22 1.30 1iieA3 ILE 160 H 0.09 0.07 -0.46 -0.55 8.25 7.40 1iieA3 ILE 160 HA 0.09 0.14 0.58 -0.75 4.18 4.23 1iieA3 ILE 160 HB 0.06 0.04 0.06 -0.04 1.89 2.01 1iieA3 ILE 160 HG12 0.05 0.03 -0.09 -0.04 1.49 1.44 1iieA3 ILE 160 HG13 0.05 -0.03 0.11 -0.04 1.21 1.30 1iieA3 ILE 160 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1iieA3 ILE 160 HD13 0.04 0.02 0.01 -0.04 0.88 0.90 1iieA3 ASP 161 H 0.12 0.22 -0.18 -0.55 8.40 8.00 1iieA3 ASP 161 HA 0.07 0.09 0.54 -0.75 4.63 4.58 1iieA3 ASP 161 HB2 0.09 0.09 0.25 -0.04 2.71 3.10 1iieA3 ASP 161 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1iieA3 TRP 162 H 0.31 0.71 -0.25 -0.55 7.97 8.19 1iieA3 TRP 162 HA 0.24 0.02 0.38 -0.75 4.62 4.50 1iieA3 TRP 162 HB2 0.08 0.16 -0.06 -0.04 3.23 3.36 1iieA3 TRP 162 HB3 0.05 0.13 0.13 -0.04 3.23 3.51 1iieA3 TRP 162 HD1 0.02 0.05 -0.14 -0.04 7.22 7.12 1iieA3 TRP 162 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1iieA3 TRP 162 HE3 0.34 0.03 -0.25 -0.04 7.59 7.67 1iieA3 TRP 162 HZ2 -0.10 -0.01 -0.09 -0.04 7.44 7.21 1iieA3 TRP 162 HZ3 0.35 -0.03 0.03 -0.04 7.13 7.44 1iieA3 TRP 162 HH2 -0.19 -0.10 -0.12 -0.04 7.19 6.74 1iieA3 LYS 163 H 0.18 0.35 -0.29 -0.55 8.42 8.11 1iieA3 LYS 163 HA -0.06 0.02 0.40 -0.75 4.32 3.93 1iieA3 LYS 163 HB2 0.07 0.09 0.32 -0.04 1.87 2.31 1iieA3 LYS 163 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.75 1iieA3 LYS 163 HG2 0.14 0.29 0.09 -0.04 1.46 1.94 1iieA3 LYS 163 HG3 0.07 -0.06 0.03 -0.04 1.46 1.46 1iieA3 LYS 163 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1iieA3 LYS 163 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 1iieA3 LYS 163 HE2 0.30 0.08 -0.01 -0.04 2.99 3.32 1iieA3 LYS 163 HE3 0.15 -0.01 -0.00 -0.04 2.99 3.08 1iieA3 VAL 164 H 0.05 0.52 -0.31 -0.55 8.24 7.94 1iieA3 VAL 164 HA 0.07 0.02 0.42 -0.75 4.13 3.90 1iieA3 VAL 164 HB 0.09 0.11 0.17 -0.04 2.12 2.46 1iieA3 VAL 164 HG13 0.14 -0.02 -0.03 -0.04 0.97 1.03 1iieA3 VAL 164 HG23 0.06 -0.05 0.08 -0.04 0.95 1.00 1iieA3 PHE 165 H 0.08 0.64 -0.18 -0.55 8.34 8.32 1iieA3 PHE 165 HA -0.03 0.01 0.42 -0.75 4.62 4.26 1iieA3 PHE 165 HB2 -0.10 0.13 0.13 -0.04 3.15 3.28 1iieA3 PHE 165 HB3 -0.53 0.01 0.19 -0.04 3.06 2.70 1iieA3 PHE 165 HD2 0.07 -0.02 0.03 -0.04 7.28 7.33 1iieA3 PHE 165 HE2 -0.08 0.00 -0.02 -0.04 7.38 7.25 1iieA3 PHE 165 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 1iieA3 GLU 166 H -0.66 0.92 -0.18 -0.55 8.60 8.13 1iieA3 GLU 166 HA -0.75 -0.01 0.41 -0.75 4.29 3.18 1iieA3 GLU 166 HB2 -0.52 0.22 0.24 -0.04 2.09 1.99 1iieA3 GLU 166 HB3 -0.33 -0.06 0.03 -0.04 1.99 1.59 1iieA3 GLU 166 HG2 -2.91 0.03 0.05 -0.04 2.34 -0.53 1iieA3 GLU 166 HG3 -0.62 -0.03 -0.02 -0.04 2.34 1.63 1iieA3 SER 167 H -0.14 0.59 -0.19 -0.55 8.46 8.17 1iieA3 SER 167 HA -0.24 -0.03 0.41 -0.75 4.49 3.88 1iieA3 SER 167 HB2 0.08 0.16 0.23 -0.04 3.95 4.38 1iieA3 SER 167 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1iieA3 TRP 168 H 0.26 0.46 -0.51 -0.55 7.97 7.63 1iieA3 TRP 168 HA 0.28 -0.02 0.47 -0.75 4.62 4.61 1iieA3 TRP 168 HB2 0.18 0.10 0.14 -0.04 3.23 3.60 1iieA3 TRP 168 HB3 0.27 0.19 0.26 -0.04 3.23 3.91 1iieA3 TRP 168 HD1 0.12 0.00 -0.01 -0.04 7.22 7.30 1iieA3 TRP 168 HE1 0.08 -0.01 -0.01 -0.04 10.20 10.22 1iieA3 TRP 168 HE3 0.12 0.09 -0.66 -0.04 7.59 7.10 1iieA3 TRP 168 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.46 1iieA3 TRP 168 HZ3 -0.54 0.01 -0.04 -0.04 7.13 6.52 1iieA3 TRP 168 HH2 0.09 0.01 -0.02 -0.04 7.19 7.24 1iieA3 MET 169 H 0.17 0.73 -0.02 -0.55 8.47 8.81 1iieA3 MET 169 HA 0.55 0.02 0.46 -0.75 4.52 4.79 1iieA3 MET 169 HB2 -0.31 0.14 0.26 -0.04 2.15 2.20 1iieA3 MET 169 HB3 -0.01 -0.03 0.00 -0.04 2.03 1.95 1iieA3 MET 169 HG2 -0.12 -0.03 0.03 -0.04 2.63 2.47 1iieA3 MET 169 HG3 -0.13 -0.00 0.01 -0.04 2.56 2.39 1iieA3 MET 169 HE3 -2.23 0.02 -0.18 -0.04 2.10 -0.33 1iieA3 HIS 170 H 0.11 0.80 -0.11 -0.55 8.41 8.67 1iieA3 HIS 170 HA 0.03 0.01 0.42 -0.75 4.63 4.33 1iieA3 HIS 170 HB2 -0.11 -0.03 0.07 -0.04 3.26 3.15 1iieA3 HIS 170 HB3 -0.24 0.09 0.27 -0.04 3.20 3.28 1iieA3 HIS 170 HD2 -0.07 -0.01 0.00 -0.04 6.97 6.85 1iieA3 HIS 170 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 1iieA3 HIS 171 H -0.02 0.80 -0.07 -0.55 8.41 8.57 1iieA3 HIS 171 HA -0.15 -0.04 0.46 -0.75 4.63 4.14 1iieA3 HIS 171 HB2 -0.16 0.10 0.27 -0.04 3.26 3.43 1iieA3 HIS 171 HB3 -0.14 -0.06 0.07 -0.04 3.20 3.02 1iieA3 HIS 171 HD2 0.10 -0.05 0.02 -0.04 6.97 7.00 1iieA3 HIS 171 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 1iieA3 TRP 172 H 0.05 0.71 -0.18 -0.55 7.97 8.00 1iieA3 TRP 172 HA -0.36 -0.06 0.35 -0.75 4.62 3.79 1iieA3 TRP 172 HB2 -0.90 0.03 0.16 -0.04 3.23 2.49 1iieA3 TRP 172 HB3 0.02 0.09 0.28 -0.04 3.23 3.57 1iieA3 TRP 172 HD1 -0.16 -0.03 0.03 -0.04 7.22 7.03 1iieA3 TRP 172 HE1 0.16 -0.00 -0.00 -0.04 10.20 10.31 1iieA3 TRP 172 HE3 0.10 0.30 -0.03 -0.04 7.59 7.92 1iieA3 TRP 172 HZ2 0.13 0.00 -0.02 -0.04 7.44 7.51 1iieA3 TRP 172 HZ3 0.13 -0.03 -0.04 -0.04 7.13 7.15 1iieA3 TRP 172 HH2 0.15 -0.02 -0.03 -0.04 7.19 7.25 1iieA3 LEU 173 H 0.23 0.50 -0.53 -0.55 8.37 8.02 1iieA3 LEU 173 HA -0.55 -0.02 0.41 -0.75 4.35 3.44 1iieA3 LEU 173 HB2 0.32 0.18 0.18 -0.04 1.64 2.28 1iieA3 LEU 173 HB3 -0.06 0.09 0.29 -0.04 1.64 1.91 1iieA3 LEU 173 HG -0.07 -0.03 -0.12 -0.04 1.64 1.38 1iieA3 LEU 173 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 1iieA3 LEU 173 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.90 1iieA3 LEU 174 H -0.23 0.80 0.14 -0.55 8.37 8.54 1iieA3 LEU 174 HA -0.15 -0.03 0.39 -0.75 4.35 3.80 1iieA3 LEU 174 HB2 -0.12 0.05 0.28 -0.04 1.64 1.82 1iieA3 LEU 174 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.51 1iieA3 LEU 174 HG -0.57 0.19 0.10 -0.04 1.64 1.31 1iieA3 LEU 174 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.73 1iieA3 LEU 174 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 1iieA3 PHE 175 H -0.01 0.54 -0.05 -0.55 8.34 8.27 1iieA3 PHE 175 HA -0.14 -0.06 0.33 -0.75 4.62 4.00 1iieA3 PHE 175 HB2 -0.18 0.02 0.09 -0.04 3.15 3.04 1iieA3 PHE 175 HB3 -0.33 0.10 0.14 -0.04 3.06 2.93 1iieA3 PHE 175 HD2 -0.17 0.03 -0.13 -0.04 7.28 6.96 1iieA3 PHE 175 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 1iieA3 PHE 175 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 1iieA3 GLU 176 H -0.13 0.51 -0.10 -0.55 8.60 8.33 1iieA3 GLU 176 HA -0.01 -0.05 0.31 -0.75 4.29 3.79 1iieA3 GLU 176 HB2 -0.77 0.34 0.25 -0.04 2.09 1.87 1iieA3 GLU 176 HB3 -0.31 -0.03 -0.01 -0.04 1.99 1.60 1iieA3 GLU 176 HG2 -0.12 -0.04 0.04 -0.04 2.34 2.18 1iieA3 GLU 176 HG3 -0.04 -0.06 0.06 -0.04 2.34 2.26 1iieA3 MET 177 H -0.19 0.62 -0.33 -0.55 8.47 8.02 1iieA3 MET 177 HA -0.12 0.01 0.50 -0.75 4.52 4.16 1iieA3 MET 177 HB2 -0.16 -0.06 0.07 -0.04 2.15 1.95 1iieA3 MET 177 HB3 -0.14 0.13 0.29 -0.04 2.03 2.26 1iieA3 MET 177 HG2 -0.09 -0.04 -0.08 -0.04 2.63 2.37 1iieA3 MET 177 HG3 -0.10 -0.02 -0.07 -0.04 2.56 2.32 1iieA3 MET 177 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.94 1iieA3 SER 178 H -0.15 0.91 0.21 -0.55 8.46 8.88 1iieA3 SER 178 HA -0.10 -0.04 0.38 -0.75 4.49 3.98 1iieA3 SER 178 HB2 -0.17 -0.07 0.03 -0.04 3.95 3.70 1iieA3 SER 178 HB3 -0.13 -0.07 0.07 -0.04 3.93 3.76 1iieA3 ARG 179 H -0.27 0.85 -0.26 -0.55 8.46 8.23 1iieA3 ARG 179 HA -0.19 0.02 0.59 -0.75 4.34 4.00 1iieA3 ARG 179 HB2 -0.26 -0.10 0.15 -0.04 1.90 1.64 1iieA3 ARG 179 HB3 -0.63 -0.06 0.04 -0.04 1.80 1.11 1iieA3 ARG 179 HG2 -0.45 -0.14 -0.34 -0.04 1.67 0.70 1iieA3 ARG 179 HG3 -0.18 0.28 -0.02 -0.04 1.67 1.72 1iieA3 ARG 179 HD2 -0.10 0.05 -0.17 -0.04 3.22 2.96 1iieA3 ARG 179 HD3 -0.08 -0.09 0.03 -0.04 3.22 3.03 1iieA3 HIS 180 H -0.01 0.73 -0.65 -0.55 8.41 7.94 1iieA3 HIS 180 HA -0.07 -0.02 0.66 -0.75 4.63 4.44 1iieA3 HIS 180 HB2 -0.11 0.22 0.46 -0.04 3.26 3.79 1iieA3 HIS 180 HB3 -0.07 -0.08 0.10 -0.04 3.20 3.10 1iieA3 HIS 180 HD2 -0.10 0.09 -0.06 -0.04 6.97 6.86 1iieA3 HIS 180 HE1 -0.01 -0.00 0.12 -0.04 7.75 7.81 1iieA3 SER 181 H -0.05 0.19 -0.57 -0.55 8.46 7.48 1iieA3 SER 181 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1iieA3 SER 181 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.91 1iieA3 SER 181 HB3 -0.05 0.11 0.10 -0.04 3.93 4.06 1iieA3 LEU 182 H -0.09 0.12 -0.49 -0.55 8.37 7.36 1iieA3 LEU 182 HA -0.05 0.13 0.65 -0.75 4.35 4.33 1iieA3 LEU 182 HB2 -0.10 0.03 0.08 -0.04 1.64 1.60 1iieA3 LEU 182 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.55 1iieA3 LEU 182 HG -0.06 -0.07 -0.20 -0.04 1.64 1.28 1iieA3 LEU 182 HD13 -0.08 0.01 0.04 -0.04 0.93 0.87 1iieA3 LEU 182 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1iieA3 GLU 183 H -0.21 0.06 -0.13 -0.55 8.60 7.77 1iieA3 GLU 183 HA -0.09 0.06 0.53 -0.75 4.29 4.04 1iieA3 GLU 183 HB2 -0.94 0.06 0.24 -0.04 2.09 1.40 1iieA3 GLU 183 HB3 -0.26 -0.03 0.21 -0.04 1.99 1.87 1iieA3 GLU 183 HG2 -0.14 -0.02 0.03 -0.04 2.34 2.17 1iieA3 GLU 183 HG3 -0.18 -0.08 -0.05 -0.04 2.34 1.99 1iieA3 GLN 184 H -0.01 0.57 -0.34 -0.55 8.47 8.14 1iieA3 GLN 184 HA 0.06 0.00 0.61 -0.75 4.36 4.27 1iieA3 GLN 184 HB2 0.09 0.21 -0.52 -0.04 2.15 1.89 1iieA3 GLN 184 HB3 0.02 0.00 -0.16 -0.04 2.02 1.84 1iieA3 GLN 184 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 1iieA3 GLN 184 HG3 0.05 -0.09 0.12 -0.04 2.39 2.44 1iieA3 GLN 184 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.82 1iieA3 GLN 184 HE22 0.02 -0.05 -0.10 -0.04 7.69 7.52 1iieA3 LYS 185 H 0.02 0.08 0.10 -0.55 8.42 8.07 1iieA3 LYS 185 HA 0.01 0.12 0.61 -0.75 4.32 4.30 1iieA3 LYS 185 HB2 0.01 -0.06 0.12 -0.04 1.87 1.91 1iieA3 LYS 185 HB3 0.01 0.10 0.01 -0.04 1.79 1.86 1iieA3 LYS 185 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1iieA3 LYS 185 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.35 1iieA3 LYS 185 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1iieA3 LYS 185 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1iieA3 LYS 185 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1iieA3 LYS 185 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1iieA3 PRO 186 HA -0.00 0.06 0.45 -0.51 4.44 4.44 1iieA3 PRO 186 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 1iieA3 PRO 186 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1iieA3 PRO 186 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1iieA3 PRO 186 HG3 -0.00 0.04 0.12 -0.04 2.03 2.15 1iieA3 PRO 186 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1iieA3 PRO 186 HD3 -0.00 0.23 0.28 -0.04 3.65 4.11 1iieA3 THR 187 H -0.00 0.10 0.11 -0.55 8.28 7.95 1iieA3 THR 187 HA 0.00 0.13 0.54 -0.75 4.39 4.30 1iieA3 THR 187 HB 0.00 0.13 -0.31 -0.04 4.32 4.10 1iieA3 THR 187 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 1iieA3 ASP 188 H -0.00 0.12 0.12 -0.55 8.40 8.09 1iieA3 ASP 188 HA -0.00 0.21 0.92 -0.75 4.63 5.00 1iieA3 ASP 188 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.71 1iieA3 ASP 188 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1iieA3 ALA 189 H -0.00 0.23 0.18 -0.55 8.40 8.26 1iieA3 ALA 189 HA -0.00 0.12 0.58 -0.75 4.34 4.28 1iieA3 ALA 189 HB3 -0.00 -0.01 -0.23 -0.04 1.41 1.13 1iieA3 PRO 190 HA -0.00 0.10 0.53 -0.51 4.44 4.55 1iieA3 PRO 190 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 1iieA3 PRO 190 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 1iieA3 PRO 190 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1iieA3 PRO 190 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1iieA3 PRO 190 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1iieA3 PRO 190 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 1iieA3 PRO 191 HA -0.00 0.05 0.40 -0.51 4.44 4.38 1iieA3 PRO 191 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1iieA3 PRO 191 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1iieA3 PRO 191 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1iieA3 PRO 191 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1iieA3 PRO 191 HD2 -0.00 0.04 0.27 -0.04 3.68 3.95 1iieA3 PRO 191 HD3 -0.00 0.34 0.37 -0.04 3.65 4.32 1iieA3 LYS 192 H -0.00 0.08 0.07 -0.55 8.42 8.01 1iieA3 LYS 192 HA -0.00 0.18 0.49 -0.75 4.32 4.24 1iieA3 LYS 192 HB2 -0.00 0.02 -0.16 -0.04 1.87 1.69 1iieA3 LYS 192 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 1iieA3 LYS 192 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 1iieA3 LYS 192 HG3 -0.00 0.28 -0.19 -0.04 1.46 1.50 1iieA3 LYS 192 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.60 1iieA3 LYS 192 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1iieA3 LYS 192 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1iieA3 LYS 192 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94