============================================================================= 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 -9.294 9.017 -1.171 -99.200 -91.000 HIS 16 0.900 14.108 -5.961 1.910 -99.200 -91.000 PHE 17 1.000 8.322 -8.754 4.421 -99.200 -91.000 TYR 21 0.840 3.608 -19.344 2.702 -99.200 -91.000 TYR 25 0.840 1.108 -15.611 2.554 -99.200 -91.000 TYR 26 0.840 7.393 -8.302 -0.638 -99.200 -91.000 TYR 31 0.840 -2.043 -9.706 -10.576 -99.200 -91.000 TYR 33 0.840 -3.130 -9.855 -0.300 -99.200 -91.000 TYR 38 0.840 -7.701 2.354 -4.245 -99.200 -91.000 TYR 39 0.840 -1.923 9.215 -1.028 -99.200 -91.000 TYR 45 0.840 -3.748 17.406 5.629 -99.200 -91.000 PHE 51 1.000 -3.404 12.280 3.244 -99.200 -91.000 HIS 53 0.900 -0.112 4.209 9.694 -99.200 -91.000 HIS 63 0.900 -6.717 -3.647 -4.923 -99.200 -91.000 PHE 74 1.000 -8.715 -12.098 3.759 -99.200 -91.000 TYR 94 0.840 2.601 13.186 3.964 -99.200 -91.000 TYR 102 0.840 8.193 21.595 -2.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj3A12 LEU 124 H -0.07 0.07 0.01 -0.55 8.37 7.84 2fj3A12 LEU 124 HA -0.67 -0.04 0.06 -0.75 4.35 2.96 2fj3A12 LEU 124 HB2 0.06 0.04 -0.20 -0.04 1.64 1.50 2fj3A12 LEU 124 HB3 0.17 0.04 -0.03 -0.04 1.64 1.77 2fj3A12 LEU 124 HG -0.10 -0.38 0.12 -0.04 1.64 1.23 2fj3A12 LEU 124 HD13 -0.40 0.03 -0.02 -0.04 0.93 0.50 2fj3A12 LEU 124 HD23 -0.11 0.04 0.02 -0.04 0.89 0.80 2fj3A12 GLY 125 H -0.10 0.10 0.03 -0.55 8.43 7.92 2fj3A12 GLY 125 HA2 -0.06 0.02 0.30 -0.51 4.01 3.77 2fj3A12 GLY 125 HA3 -0.08 0.08 0.42 -0.51 4.01 3.91 2fj3A12 GLY 126 H -0.02 0.06 -0.30 -0.55 8.43 7.62 2fj3A12 GLY 126 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2fj3A12 GLY 126 HA3 -0.05 0.10 0.37 -0.51 4.01 3.91 2fj3A12 TYR 127 H -0.05 0.15 -0.08 -0.55 8.29 7.75 2fj3A12 TYR 127 HA 0.05 -0.01 0.11 -0.75 4.56 3.95 2fj3A12 TYR 127 HB2 0.17 0.16 -0.22 -0.04 3.06 3.12 2fj3A12 TYR 127 HB3 0.12 -0.05 -0.14 -0.04 2.98 2.86 2fj3A12 TYR 127 HD2 0.10 -0.03 -0.13 -0.04 7.15 7.05 2fj3A12 TYR 127 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 2fj3A12 MET 128 H 0.08 0.44 -0.39 -0.55 8.47 8.05 2fj3A12 MET 128 HA 0.01 0.16 0.98 -0.75 4.52 4.92 2fj3A12 MET 128 HB2 -0.05 0.02 0.08 -0.04 2.15 2.17 2fj3A12 MET 128 HB3 -0.01 -0.11 0.06 -0.04 2.03 1.93 2fj3A12 MET 128 HG2 -0.15 -0.10 0.05 -0.04 2.63 2.39 2fj3A12 MET 128 HG3 -0.37 0.44 0.34 -0.04 2.56 2.93 2fj3A12 MET 128 HE3 -0.50 -0.03 -0.11 -0.04 2.10 1.43 2fj3A12 LEU 129 H -0.01 0.18 0.05 -0.55 8.37 8.03 2fj3A12 LEU 129 HA -0.16 0.08 0.44 -0.75 4.35 3.96 2fj3A12 LEU 129 HB2 -0.05 0.04 0.09 -0.04 1.64 1.69 2fj3A12 LEU 129 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.58 2fj3A12 LEU 129 HG -0.32 0.11 -0.09 -0.04 1.64 1.31 2fj3A12 LEU 129 HD13 -0.20 0.00 -0.09 -0.04 0.93 0.61 2fj3A12 LEU 129 HD23 -0.09 -0.02 -0.29 -0.04 0.89 0.44 2fj3A12 GLY 130 H -0.14 0.83 0.44 -0.55 8.43 9.01 2fj3A12 GLY 130 HA2 -0.16 0.07 0.28 -0.51 4.01 3.69 2fj3A12 GLY 130 HA3 0.10 -0.09 0.44 -0.51 4.01 3.96 2fj3A12 SER 131 H -0.06 0.82 0.56 -0.55 8.46 9.24 2fj3A12 SER 131 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 2fj3A12 SER 131 HB2 0.01 -0.01 -0.08 -0.04 3.95 3.83 2fj3A12 SER 131 HB3 0.03 0.16 -0.10 -0.04 3.93 3.98 2fj3A12 ALA 132 H -0.01 0.14 0.05 -0.55 8.40 8.03 2fj3A12 ALA 132 HA -0.02 0.29 0.96 -0.75 4.34 4.81 2fj3A12 ALA 132 HB3 -0.01 0.00 0.15 -0.04 1.41 1.52 2fj3A12 MET 133 H -0.00 0.76 -0.01 -0.55 8.47 8.67 2fj3A12 MET 133 HA 0.01 0.04 0.08 -0.75 4.52 3.90 2fj3A12 MET 133 HB2 0.02 -0.01 -0.07 -0.04 2.15 2.05 2fj3A12 MET 133 HB3 0.02 0.02 -0.00 -0.04 2.03 2.02 2fj3A12 MET 133 HG2 0.01 0.14 -0.09 -0.04 2.63 2.65 2fj3A12 MET 133 HG3 0.01 0.02 0.18 -0.04 2.56 2.73 2fj3A12 MET 133 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 2fj3A12 SER 134 H 0.01 0.10 -0.49 -0.55 8.46 7.54 2fj3A12 SER 134 HA 0.02 -0.01 0.27 -0.75 4.49 4.03 2fj3A12 SER 134 HB2 0.02 0.23 0.09 -0.04 3.95 4.25 2fj3A12 SER 134 HB3 0.02 -0.04 0.24 -0.04 3.93 4.10 2fj3A12 ARG 135 H 0.03 -0.05 -0.40 -0.55 8.46 7.48 2fj3A12 ARG 135 HA 0.05 0.02 0.31 -0.75 4.34 3.97 2fj3A12 ARG 135 HB2 0.06 -0.01 -0.29 -0.04 1.90 1.62 2fj3A12 ARG 135 HB3 0.05 0.23 0.15 -0.04 1.80 2.19 2fj3A12 ARG 135 HG2 0.19 0.02 0.02 -0.04 1.67 1.86 2fj3A12 ARG 135 HG3 0.15 0.07 -0.02 -0.04 1.67 1.83 2fj3A12 ARG 135 HD2 0.13 -0.23 -0.23 -0.04 3.22 2.86 2fj3A12 ARG 135 HD3 0.60 -0.12 -0.01 -0.04 3.22 3.65 2fj3A12 PRO 136 HA 0.01 0.20 0.28 -0.51 4.44 4.42 2fj3A12 PRO 136 HB2 -0.02 0.06 0.08 -0.04 2.28 2.35 2fj3A12 PRO 136 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2fj3A12 PRO 136 HG2 -0.06 0.02 -0.13 -0.04 2.03 1.82 2fj3A12 PRO 136 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 2fj3A12 PRO 136 HD2 0.02 0.02 0.02 -0.04 3.68 3.70 2fj3A12 PRO 136 HD3 0.03 0.09 0.14 -0.04 3.65 3.87 2fj3A12 LEU 137 H 0.06 0.12 -0.57 -0.55 8.37 7.43 2fj3A12 LEU 137 HA 0.12 -0.07 0.34 -0.75 4.35 3.98 2fj3A12 LEU 137 HB2 0.05 0.22 -0.15 -0.04 1.64 1.72 2fj3A12 LEU 137 HB3 0.15 -0.06 0.11 -0.04 1.64 1.80 2fj3A12 LEU 137 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 2fj3A12 LEU 137 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 2fj3A12 LEU 137 HD23 0.05 0.02 -0.06 -0.04 0.89 0.85 2fj3A12 ILE 138 H -0.17 0.11 0.04 -0.55 8.25 7.68 2fj3A12 ILE 138 HA -0.80 0.25 0.69 -0.75 4.18 3.57 2fj3A12 ILE 138 HB -1.75 0.00 -0.08 -0.04 1.89 0.01 2fj3A12 ILE 138 HG12 -0.33 -0.09 -0.12 -0.04 1.49 0.91 2fj3A12 ILE 138 HG13 -0.42 0.04 -0.03 -0.04 1.21 0.76 2fj3A12 ILE 138 HG23 -0.93 -0.00 -0.01 -0.04 0.93 -0.05 2fj3A12 ILE 138 HD13 -0.24 0.05 -0.18 -0.04 0.88 0.47 2fj3A12 HIS 139 H -0.14 0.01 -0.09 -0.55 8.41 7.64 2fj3A12 HIS 139 HA 0.18 0.06 0.36 -0.75 4.63 4.48 2fj3A12 HIS 139 HB2 0.02 -0.07 -0.05 -0.04 3.26 3.13 2fj3A12 HIS 139 HB3 0.02 0.08 -0.03 -0.04 3.20 3.22 2fj3A12 HIS 139 HD2 -0.03 0.01 -0.21 -0.04 6.97 6.70 2fj3A12 HIS 139 HE1 -0.09 -0.01 -0.03 -0.04 7.75 7.58 2fj3A12 PHE 140 H -0.10 0.57 0.44 -0.55 8.34 8.71 2fj3A12 PHE 140 HA 0.09 0.10 0.40 -0.75 4.62 4.46 2fj3A12 PHE 140 HB2 0.11 0.04 0.42 -0.04 3.15 3.68 2fj3A12 PHE 140 HB3 0.06 -0.06 0.06 -0.04 3.06 3.08 2fj3A12 PHE 140 HD2 0.08 0.03 -0.15 -0.04 7.28 7.21 2fj3A12 PHE 140 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.12 2fj3A12 PHE 140 HZ -0.20 0.02 -0.06 -0.04 7.32 7.04 2fj3A12 GLY 141 H 0.27 0.16 -1.00 -0.55 8.43 7.32 2fj3A12 GLY 141 HA2 0.13 0.06 0.24 -0.51 4.01 3.92 2fj3A12 GLY 141 HA3 0.11 0.14 0.56 -0.51 4.01 4.31 2fj3A12 ASN 142 H 0.25 0.07 -0.14 -0.55 8.53 8.17 2fj3A12 ASN 142 HA 0.10 0.28 0.60 -0.75 4.76 4.99 2fj3A12 ASN 142 HB2 0.17 -0.32 0.05 -0.04 2.88 2.74 2fj3A12 ASN 142 HB3 0.08 -0.25 0.20 -0.04 2.79 2.78 2fj3A12 ASN 142 HD21 0.09 0.11 -0.26 -0.04 7.03 6.93 2fj3A12 ASN 142 HD22 0.09 0.11 -0.10 -0.04 7.74 7.79 2fj3A12 ASP 143 H 0.09 0.06 0.18 -0.55 8.40 8.18 2fj3A12 ASP 143 HA 0.09 0.31 0.91 -0.75 4.63 5.20 2fj3A12 ASP 143 HB2 0.07 -0.09 0.21 -0.04 2.71 2.86 2fj3A12 ASP 143 HB3 0.08 0.08 0.04 -0.04 2.70 2.85 2fj3A12 TYR 144 H 0.14 0.04 0.21 -0.55 8.29 8.13 2fj3A12 TYR 144 HA -0.01 0.27 0.57 -0.75 4.56 4.64 2fj3A12 TYR 144 HB2 -0.07 0.07 0.08 -0.04 3.06 3.10 2fj3A12 TYR 144 HB3 -0.13 -0.02 0.10 -0.04 2.98 2.89 2fj3A12 TYR 144 HD2 -0.18 0.01 -0.00 -0.04 7.15 6.93 2fj3A12 TYR 144 HE2 -0.21 0.03 -0.01 -0.04 6.85 6.61 2fj3A12 GLU 145 H 0.03 0.04 0.10 -0.55 8.60 8.23 2fj3A12 GLU 145 HA -0.06 0.14 0.55 -0.75 4.29 4.17 2fj3A12 GLU 145 HB2 -0.14 -0.00 0.04 -0.04 2.09 1.95 2fj3A12 GLU 145 HB3 -0.33 0.08 0.04 -0.04 1.99 1.74 2fj3A12 GLU 145 HG2 -0.12 0.03 0.03 -0.04 2.34 2.23 2fj3A12 GLU 145 HG3 -0.06 -0.08 0.10 -0.04 2.34 2.26 2fj3A12 ASP 146 H 0.16 -0.09 -0.30 -0.55 8.40 7.63 2fj3A12 ASP 146 HA 0.66 0.25 0.43 -0.75 4.63 5.22 2fj3A12 ASP 146 HB2 0.24 -0.27 0.01 -0.04 2.71 2.65 2fj3A12 ASP 146 HB3 0.16 0.02 -0.27 -0.04 2.70 2.57 2fj3A12 ARG 147 H 0.12 0.23 -0.45 -0.55 8.46 7.81 2fj3A12 ARG 147 HA 0.02 0.08 0.36 -0.75 4.34 4.05 2fj3A12 ARG 147 HB2 0.10 0.21 0.17 -0.04 1.90 2.34 2fj3A12 ARG 147 HB3 0.08 0.00 0.16 -0.04 1.80 2.00 2fj3A12 ARG 147 HG2 0.05 -0.01 0.02 -0.04 1.67 1.70 2fj3A12 ARG 147 HG3 0.11 0.01 0.01 -0.04 1.67 1.76 2fj3A12 ARG 147 HD2 0.13 -0.00 -0.15 -0.04 3.22 3.16 2fj3A12 ARG 147 HD3 0.07 -0.07 -0.53 -0.04 3.22 2.65 2fj3A12 TYR 148 H 0.06 0.55 -0.27 -0.55 8.29 8.08 2fj3A12 TYR 148 HA -0.12 0.03 0.41 -0.75 4.56 4.12 2fj3A12 TYR 148 HB2 -0.26 0.19 0.41 -0.04 3.06 3.36 2fj3A12 TYR 148 HB3 -0.04 -0.02 0.09 -0.04 2.98 2.97 2fj3A12 TYR 148 HD2 -0.25 0.01 -0.07 -0.04 7.15 6.80 2fj3A12 TYR 148 HE2 -0.02 -0.10 -0.04 -0.04 6.85 6.65 2fj3A12 TYR 149 H 0.37 0.71 -0.02 -0.55 8.29 8.80 2fj3A12 TYR 149 HA 0.13 0.02 0.52 -0.75 4.56 4.49 2fj3A12 TYR 149 HB2 0.26 -0.02 0.07 -0.04 3.06 3.33 2fj3A12 TYR 149 HB3 0.40 0.14 0.14 -0.04 2.98 3.62 2fj3A12 TYR 149 HD2 0.24 0.04 0.01 -0.04 7.15 7.40 2fj3A12 TYR 149 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.77 2fj3A12 ARG 150 H -0.17 0.38 -0.45 -0.55 8.46 7.67 2fj3A12 ARG 150 HA -0.61 0.01 0.41 -0.75 4.34 3.39 2fj3A12 ARG 150 HB2 -0.22 -0.05 0.08 -0.04 1.90 1.66 2fj3A12 ARG 150 HB3 -0.23 0.17 0.09 -0.04 1.80 1.79 2fj3A12 ARG 150 HG2 -0.04 0.04 0.21 -0.04 1.67 1.84 2fj3A12 ARG 150 HG3 -0.07 0.03 -0.47 -0.04 1.67 1.11 2fj3A12 ARG 150 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2fj3A12 ARG 150 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2fj3A12 GLU 151 H -0.05 0.46 -0.18 -0.55 8.60 8.29 2fj3A12 GLU 151 HA -0.03 0.16 0.77 -0.75 4.29 4.44 2fj3A12 GLU 151 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 2fj3A12 GLU 151 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 2fj3A12 GLU 151 HG2 0.03 0.23 0.07 -0.04 2.34 2.63 2fj3A12 GLU 151 HG3 -0.04 0.17 0.10 -0.04 2.34 2.53 2fj3A12 ASN 152 H -0.01 0.29 -0.12 -0.55 8.53 8.15 2fj3A12 ASN 152 HA -0.13 -0.03 0.46 -0.75 4.76 4.31 2fj3A12 ASN 152 HB2 0.45 -0.09 0.07 -0.04 2.88 3.27 2fj3A12 ASN 152 HB3 0.17 0.01 0.56 -0.04 2.79 3.49 2fj3A12 ASN 152 HD21 0.20 -0.08 -0.14 -0.04 7.03 6.96 2fj3A12 ASN 152 HD22 0.19 0.05 -0.52 -0.04 7.74 7.42 2fj3A12 MET 153 H 0.01 0.31 -0.55 -0.55 8.47 7.70 2fj3A12 MET 153 HA 0.09 0.27 0.01 -0.75 4.52 4.14 2fj3A12 MET 153 HB2 0.08 -0.04 0.04 -0.04 2.15 2.19 2fj3A12 MET 153 HB3 -0.02 0.14 -0.02 -0.04 2.03 2.09 2fj3A12 MET 153 HG2 0.05 -0.12 -0.03 -0.04 2.63 2.49 2fj3A12 MET 153 HG3 0.04 -0.02 -0.13 -0.04 2.56 2.40 2fj3A12 MET 153 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.95 2fj3A12 TYR 154 H 0.07 0.30 -0.84 -0.55 8.29 7.27 2fj3A12 TYR 154 HA -0.03 0.10 0.80 -0.75 4.56 4.67 2fj3A12 TYR 154 HB2 -0.04 -0.03 -0.01 -0.04 3.06 2.93 2fj3A12 TYR 154 HB3 -0.07 0.11 0.06 -0.04 2.98 3.04 2fj3A12 TYR 154 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.04 2fj3A12 TYR 154 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2fj3A12 ARG 155 H -0.13 0.31 0.06 -0.55 8.46 8.15 2fj3A12 ARG 155 HA -0.29 0.11 0.55 -0.75 4.34 3.96 2fj3A12 ARG 155 HB2 -0.55 -0.02 0.05 -0.04 1.90 1.34 2fj3A12 ARG 155 HB3 -0.24 -0.01 0.04 -0.04 1.80 1.55 2fj3A12 ARG 155 HG2 -0.58 0.13 0.24 -0.04 1.67 1.41 2fj3A12 ARG 155 HG3 -2.05 -0.07 -0.13 -0.04 1.67 -0.62 2fj3A12 ARG 155 HD2 -0.27 -0.06 -0.06 -0.04 3.22 2.79 2fj3A12 ARG 155 HD3 -0.17 0.13 -0.27 -0.04 3.22 2.87 2fj3A12 TYR 156 H -0.16 0.79 -0.10 -0.55 8.29 8.27 2fj3A12 TYR 156 HA -0.07 0.03 0.63 -0.75 4.56 4.40 2fj3A12 TYR 156 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.02 2fj3A12 TYR 156 HB3 -0.03 -0.07 -0.01 -0.04 2.98 2.83 2fj3A12 TYR 156 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.04 2fj3A12 TYR 156 HE2 -0.16 -0.04 -0.07 -0.04 6.85 6.53 2fj3A12 PRO 157 HA -0.08 0.28 -0.22 -0.51 4.44 3.92 2fj3A12 PRO 157 HB2 -0.21 -0.04 -0.06 -0.04 2.28 1.93 2fj3A12 PRO 157 HB3 -0.41 0.07 -0.03 -0.04 2.02 1.61 2fj3A12 PRO 157 HG2 -0.22 0.07 0.01 -0.04 2.03 1.84 2fj3A12 PRO 157 HG3 -0.82 0.01 -0.02 -0.04 2.03 1.16 2fj3A12 PRO 157 HD2 -0.12 0.02 -0.02 -0.04 3.68 3.53 2fj3A12 PRO 157 HD3 -0.48 0.12 0.07 -0.04 3.65 3.32 2fj3A12 ASN 158 H -0.03 0.22 0.08 -0.55 8.53 8.25 2fj3A12 ASN 158 HA 0.00 0.20 0.90 -0.75 4.76 5.11 2fj3A12 ASN 158 HB2 0.02 -0.30 0.25 -0.04 2.88 2.80 2fj3A12 ASN 158 HB3 0.03 0.11 0.08 -0.04 2.79 2.98 2fj3A12 ASN 158 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.93 2fj3A12 ASN 158 HD22 0.01 0.09 0.00 -0.04 7.74 7.80 2fj3A12 GLN 159 H -0.08 0.43 -0.48 -0.55 8.47 7.80 2fj3A12 GLN 159 HA -0.05 0.36 0.53 -0.75 4.36 4.44 2fj3A12 GLN 159 HB2 -0.17 -0.06 -0.18 -0.04 2.15 1.70 2fj3A12 GLN 159 HB3 -0.07 0.14 -0.03 -0.04 2.02 2.02 2fj3A12 GLN 159 HG2 -0.09 0.01 -0.21 -0.04 2.40 2.06 2fj3A12 GLN 159 HG3 -0.16 -0.14 -0.24 -0.04 2.39 1.81 2fj3A12 GLN 159 HE21 0.06 -0.01 -0.14 -0.04 6.97 6.85 2fj3A12 GLN 159 HE22 0.02 0.02 -0.11 -0.04 7.69 7.57 2fj3A12 VAL 160 H -0.06 0.32 0.18 -0.55 8.24 8.12 2fj3A12 VAL 160 HA -0.05 0.19 0.95 -0.75 4.13 4.48 2fj3A12 VAL 160 HB 0.09 -0.03 -0.03 -0.04 2.12 2.11 2fj3A12 VAL 160 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2fj3A12 VAL 160 HG23 0.16 -0.01 0.06 -0.04 0.95 1.11 2fj3A12 TYR 161 H 0.17 0.35 0.17 -0.55 8.29 8.43 2fj3A12 TYR 161 HA 0.05 0.14 0.93 -0.75 4.56 4.93 2fj3A12 TYR 161 HB2 0.06 0.04 0.24 -0.04 3.06 3.36 2fj3A12 TYR 161 HB3 0.23 -0.00 0.01 -0.04 2.98 3.18 2fj3A12 TYR 161 HD2 0.12 -0.00 -0.06 -0.04 7.15 7.16 2fj3A12 TYR 161 HE2 0.18 0.04 -0.07 -0.04 6.85 6.96 2fj3A12 TYR 162 H -0.10 0.46 0.14 -0.55 8.29 8.25 2fj3A12 TYR 162 HA -1.59 0.06 0.37 -0.75 4.56 2.65 2fj3A12 TYR 162 HB2 -0.47 -0.00 0.19 -0.04 3.06 2.73 2fj3A12 TYR 162 HB3 -0.46 0.10 -0.00 -0.04 2.98 2.57 2fj3A12 TYR 162 HD2 0.20 0.02 -0.21 -0.04 7.15 7.12 2fj3A12 TYR 162 HE2 0.10 -0.05 -0.04 -0.04 6.85 6.82 2fj3A12 ARG 163 H 0.14 0.15 0.16 -0.55 8.46 8.36 2fj3A12 ARG 163 HA -0.01 0.15 0.88 -0.75 4.34 4.61 2fj3A12 ARG 163 HB2 0.14 0.06 0.09 -0.04 1.90 2.15 2fj3A12 ARG 163 HB3 0.38 -0.09 0.06 -0.04 1.80 2.10 2fj3A12 ARG 163 HG2 0.18 0.19 -0.26 -0.04 1.67 1.74 2fj3A12 ARG 163 HG3 0.19 0.01 -0.03 -0.04 1.67 1.79 2fj3A12 ARG 163 HD2 0.44 -0.03 0.01 -0.04 3.22 3.60 2fj3A12 ARG 163 HD3 0.49 -0.07 -0.10 -0.04 3.22 3.50 2fj3A12 PRO 164 HA 0.00 0.05 0.03 -0.51 4.44 4.01 2fj3A12 PRO 164 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.16 2fj3A12 PRO 164 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 2fj3A12 PRO 164 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 2fj3A12 PRO 164 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2fj3A12 PRO 164 HD2 0.04 0.11 0.14 -0.04 3.68 3.94 2fj3A12 PRO 164 HD3 0.03 0.06 0.22 -0.04 3.65 3.92 2fj3A12 VAL 165 H -0.00 0.20 0.14 -0.55 8.24 8.03 2fj3A12 VAL 165 HA -0.22 0.12 0.84 -0.75 4.13 4.12 2fj3A12 VAL 165 HB -0.77 0.10 -0.06 -0.04 2.12 1.35 2fj3A12 VAL 165 HG13 -0.36 0.02 0.06 -0.04 0.97 0.65 2fj3A12 VAL 165 HG23 -0.55 -0.02 -0.10 -0.04 0.95 0.25 2fj3A12 ASP 166 H -0.30 0.08 0.18 -0.55 8.40 7.81 2fj3A12 ASP 166 HA -0.24 0.09 0.33 -0.75 4.63 4.06 2fj3A12 ASP 166 HB2 -0.14 0.19 0.17 -0.04 2.71 2.89 2fj3A12 ASP 166 HB3 -0.15 -0.02 -0.16 -0.04 2.70 2.32 2fj3A12 GLN 167 H -0.34 -0.01 0.18 -0.55 8.47 7.75 2fj3A12 GLN 167 HA -0.18 0.26 0.84 -0.75 4.36 4.52 2fj3A12 GLN 167 HB2 -0.32 0.03 0.19 -0.04 2.15 2.01 2fj3A12 GLN 167 HB3 -0.24 0.09 -0.10 -0.04 2.02 1.73 2fj3A12 GLN 167 HG2 -0.43 -0.23 0.05 -0.04 2.40 1.75 2fj3A12 GLN 167 HG3 -1.06 0.02 -0.07 -0.04 2.39 1.24 2fj3A12 GLN 167 HE21 -0.17 -0.03 -0.04 -0.04 6.97 6.68 2fj3A12 GLN 167 HE22 -0.11 0.03 -0.01 -0.04 7.69 7.55 2fj3A12 TYR 168 H -0.06 0.13 0.05 -0.55 8.29 7.85 2fj3A12 TYR 168 HA 0.00 0.23 0.80 -0.75 4.56 4.84 2fj3A12 TYR 168 HB2 0.01 0.00 -0.08 -0.04 3.06 2.95 2fj3A12 TYR 168 HB3 0.03 -0.08 0.07 -0.04 2.98 2.95 2fj3A12 TYR 168 HD2 -0.24 -0.02 0.02 -0.04 7.15 6.86 2fj3A12 TYR 168 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.76 2fj3A12 SER 169 H 0.17 0.09 0.13 -0.55 8.46 8.31 2fj3A12 SER 169 HA 0.08 0.25 0.77 -0.75 4.49 4.83 2fj3A12 SER 169 HB2 0.03 0.03 -0.01 -0.04 3.95 3.96 2fj3A12 SER 169 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 2fj3A12 ASN 170 H 0.05 0.05 0.11 -0.55 8.53 8.19 2fj3A12 ASN 170 HA -0.07 0.15 0.73 -0.75 4.76 4.82 2fj3A12 ASN 170 HB2 -0.03 0.02 0.18 -0.04 2.88 3.01 2fj3A12 ASN 170 HB3 -0.07 -0.10 0.05 -0.04 2.79 2.64 2fj3A12 ASN 170 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.94 2fj3A12 ASN 170 HD22 -0.02 0.08 -0.00 -0.04 7.74 7.75 2fj3A12 GLN 171 H -0.23 0.27 0.20 -0.55 8.47 8.16 2fj3A12 GLN 171 HA -0.76 0.15 0.32 -0.75 4.36 3.31 2fj3A12 GLN 171 HB2 -1.71 0.04 0.05 -0.04 2.15 0.50 2fj3A12 GLN 171 HB3 -0.82 0.13 0.04 -0.04 2.02 1.32 2fj3A12 GLN 171 HG2 -0.33 -0.03 -0.21 -0.04 2.40 1.79 2fj3A12 GLN 171 HG3 -0.32 0.09 -0.00 -0.04 2.39 2.12 2fj3A12 GLN 171 HE21 -0.11 0.02 0.07 -0.04 6.97 6.92 2fj3A12 GLN 171 HE22 -0.15 0.06 0.05 -0.04 7.69 7.62 2fj3A12 ASN 172 H -0.23 0.07 -0.05 -0.55 8.53 7.77 2fj3A12 ASN 172 HA -0.35 0.11 0.22 -0.75 4.76 3.99 2fj3A12 ASN 172 HB2 -0.64 0.07 0.00 -0.04 2.88 2.27 2fj3A12 ASN 172 HB3 -0.26 0.06 0.08 -0.04 2.79 2.64 2fj3A12 ASN 172 HD21 -0.16 0.05 -0.03 -0.04 7.03 6.85 2fj3A12 ASN 172 HD22 -0.10 0.04 -0.01 -0.04 7.74 7.63 2fj3A12 SER 173 H -0.17 0.05 -0.19 -0.55 8.46 7.60 2fj3A12 SER 173 HA -0.10 0.11 0.32 -0.75 4.49 4.06 2fj3A12 SER 173 HB2 -0.07 0.00 0.06 -0.04 3.95 3.90 2fj3A12 SER 173 HB3 -0.05 0.01 0.03 -0.04 3.93 3.89 2fj3A12 PHE 174 H 0.05 0.15 -0.29 -0.55 8.34 7.70 2fj3A12 PHE 174 HA -0.08 0.09 0.40 -0.75 4.62 4.27 2fj3A12 PHE 174 HB2 -0.11 -0.00 0.07 -0.04 3.15 3.07 2fj3A12 PHE 174 HB3 0.07 0.08 0.07 -0.04 3.06 3.24 2fj3A12 PHE 174 HD2 -0.05 0.02 -0.13 -0.04 7.28 7.08 2fj3A12 PHE 174 HE2 0.14 0.03 -0.05 -0.04 7.38 7.46 2fj3A12 PHE 174 HZ 0.31 0.21 -0.04 -0.04 7.32 7.76 2fj3A12 VAL 175 H 0.04 0.43 -0.22 -0.55 8.24 7.93 2fj3A12 VAL 175 HA -0.21 0.06 0.37 -0.75 4.13 3.59 2fj3A12 VAL 175 HB -0.11 0.04 0.18 -0.04 2.12 2.19 2fj3A12 VAL 175 HG13 0.01 -0.06 -0.16 -0.04 0.97 0.73 2fj3A12 VAL 175 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2fj3A12 HIS 176 H -0.01 0.44 0.12 -0.55 8.41 8.41 2fj3A12 HIS 176 HA -0.07 -0.02 0.47 -0.75 4.63 4.26 2fj3A12 HIS 176 HB2 -0.06 0.11 0.11 -0.04 3.26 3.38 2fj3A12 HIS 176 HB3 -0.05 -0.03 -0.02 -0.04 3.20 3.05 2fj3A12 HIS 176 HD2 -0.06 -0.06 0.05 -0.04 6.97 6.86 2fj3A12 HIS 176 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 2fj3A12 ASP 177 H -0.06 0.31 -0.79 -0.55 8.40 7.31 2fj3A12 ASP 177 HA -0.05 0.01 0.44 -0.75 4.63 4.28 2fj3A12 ASP 177 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 2fj3A12 ASP 177 HB3 -0.30 0.25 0.22 -0.04 2.70 2.83 2fj3A12 CYS 178 H -0.29 0.52 0.05 -0.55 8.50 8.24 2fj3A12 CYS 178 HA -0.22 0.19 0.44 -0.75 4.58 4.23 2fj3A12 CYS 178 HB2 -0.12 -0.02 -0.17 -0.04 2.97 2.62 2fj3A12 CYS 178 HB3 -0.55 0.10 0.21 -0.04 2.97 2.68 2fj3A12 VAL 179 H -0.07 0.44 -0.43 -0.55 8.24 7.63 2fj3A12 VAL 179 HA 0.03 -0.02 0.87 -0.75 4.13 4.25 2fj3A12 VAL 179 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 2fj3A12 VAL 179 HG13 -0.02 0.07 -0.09 -0.04 0.97 0.89 2fj3A12 VAL 179 HG23 -0.06 0.09 -0.07 -0.04 0.95 0.88 2fj3A12 ASN 180 H -0.03 0.55 -0.01 -0.55 8.53 8.50 2fj3A12 ASN 180 HA -0.01 0.01 0.50 -0.75 4.76 4.50 2fj3A12 ASN 180 HB2 -0.02 0.09 0.24 -0.04 2.88 3.16 2fj3A12 ASN 180 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2fj3A12 ASN 180 HD21 -0.02 0.57 -0.06 -0.04 7.03 7.48 2fj3A12 ASN 180 HD22 -0.03 -0.10 -0.05 -0.04 7.74 7.51 2fj3A12 ILE 181 H 0.01 0.10 -0.94 -0.55 8.25 6.88 2fj3A12 ILE 181 HA 0.02 0.14 0.75 -0.75 4.18 4.34 2fj3A12 ILE 181 HB 0.15 0.09 0.22 -0.04 1.89 2.32 2fj3A12 ILE 181 HG12 -0.01 0.20 0.13 -0.04 1.49 1.76 2fj3A12 ILE 181 HG13 -0.03 0.12 0.15 -0.04 1.21 1.40 2fj3A12 ILE 181 HG23 0.12 -0.03 0.05 -0.04 0.93 1.03 2fj3A12 ILE 181 HD13 0.09 -0.03 -0.15 -0.04 0.88 0.75 2fj3A12 THR 182 H 0.10 0.20 0.22 -0.55 8.28 8.26 2fj3A12 THR 182 HA 0.46 0.03 0.28 -0.75 4.39 4.40 2fj3A12 THR 182 HB 0.08 -0.06 0.36 -0.04 4.32 4.65 2fj3A12 THR 182 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 2fj3A12 VAL 183 H 0.04 0.64 0.19 -0.55 8.24 8.56 2fj3A12 VAL 183 HA 0.03 0.02 0.40 -0.75 4.13 3.83 2fj3A12 VAL 183 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 2fj3A12 VAL 183 HG13 -0.02 0.06 0.10 -0.04 0.97 1.07 2fj3A12 VAL 183 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.77 2fj3A12 LYS 184 H 0.04 0.09 -1.36 -0.55 8.42 6.65 2fj3A12 LYS 184 HA -0.01 0.17 0.72 -0.75 4.32 4.44 2fj3A12 LYS 184 HB2 -0.02 0.28 0.15 -0.04 1.87 2.24 2fj3A12 LYS 184 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 2fj3A12 LYS 184 HG2 0.00 0.13 -0.53 -0.04 1.46 1.02 2fj3A12 LYS 184 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2fj3A12 LYS 184 HD2 -0.01 0.03 -0.15 -0.04 1.69 1.52 2fj3A12 LYS 184 HD3 -0.00 -0.28 -0.95 -0.04 1.68 0.41 2fj3A12 LYS 184 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 2fj3A12 LYS 184 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2fj3A12 GLN 185 H -0.01 0.65 0.18 -0.55 8.47 8.75 2fj3A12 GLN 185 HA -0.09 0.02 0.12 -0.75 4.36 3.66 2fj3A12 GLN 185 HB2 -0.09 0.02 0.03 -0.04 2.15 2.07 2fj3A12 GLN 185 HB3 -0.25 -0.03 0.08 -0.04 2.02 1.78 2fj3A12 GLN 185 HG2 -0.12 0.65 0.23 -0.04 2.40 3.12 2fj3A12 GLN 185 HG3 -0.60 -0.10 -0.03 -0.04 2.39 1.62 2fj3A12 GLN 185 HE21 -0.06 0.12 0.13 -0.04 6.97 7.12 2fj3A12 GLN 185 HE22 -0.07 -0.03 0.03 -0.04 7.69 7.58 2fj3A12 HIS 186 H 0.19 0.35 -0.49 -0.55 8.41 7.91 2fj3A12 HIS 186 HA -0.01 0.16 1.03 -0.75 4.63 5.05 2fj3A12 HIS 186 HB2 0.07 0.09 0.17 -0.04 3.26 3.54 2fj3A12 HIS 186 HB3 0.04 0.13 0.08 -0.04 3.20 3.40 2fj3A12 HIS 186 HD2 0.29 -0.04 -0.10 -0.04 6.97 7.08 2fj3A12 HIS 186 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 2fj3A12 THR 187 H 0.13 0.17 -0.03 -0.55 8.28 8.00 2fj3A12 THR 187 HA -0.11 -0.03 0.24 -0.75 4.39 3.73 2fj3A12 THR 187 HB -0.06 0.65 0.13 -0.04 4.32 4.99 2fj3A12 THR 187 HG23 -0.23 -0.04 0.12 -0.04 1.22 1.03 2fj3A12 VAL 188 H -0.07 0.42 -0.74 -0.55 8.24 7.29 2fj3A12 VAL 188 HA -0.13 0.17 0.88 -0.75 4.13 4.29 2fj3A12 VAL 188 HB -0.04 -0.05 0.15 -0.04 2.12 2.13 2fj3A12 VAL 188 HG13 -0.04 0.03 -0.18 -0.04 0.97 0.74 2fj3A12 VAL 188 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.67 2fj3A12 THR 189 H -0.10 0.31 0.30 -0.55 8.28 8.24 2fj3A12 THR 189 HA -0.06 0.09 0.51 -0.75 4.39 4.18 2fj3A12 THR 189 HB -0.08 0.05 0.06 -0.04 4.32 4.30 2fj3A12 THR 189 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 2fj3A12 THR 190 H -0.09 0.50 0.37 -0.55 8.28 8.50 2fj3A12 THR 190 HA -0.09 0.09 0.51 -0.75 4.39 4.14 2fj3A12 THR 190 HB 0.01 -0.15 -0.10 -0.04 4.32 4.04 2fj3A12 THR 190 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2fj3A12 THR 191 H -0.13 0.00 -0.32 -0.55 8.28 7.29 2fj3A12 THR 191 HA -0.05 0.16 0.52 -0.75 4.39 4.27 2fj3A12 THR 191 HB -0.69 0.02 -0.15 -0.04 4.32 3.46 2fj3A12 THR 191 HG23 -0.24 0.02 -0.08 -0.04 1.22 0.88 2fj3A12 THR 192 H -0.09 0.04 -0.33 -0.55 8.28 7.35 2fj3A12 THR 192 HA 0.07 0.12 0.34 -0.75 4.39 4.16 2fj3A12 THR 192 HB 0.03 0.00 0.17 -0.04 4.32 4.49 2fj3A12 THR 192 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 2fj3A12 LYS 193 H -0.02 0.19 -0.91 -0.55 8.42 7.13 2fj3A12 LYS 193 HA -0.00 0.14 0.67 -0.75 4.32 4.38 2fj3A12 LYS 193 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 2fj3A12 LYS 193 HB3 -0.03 0.02 0.04 -0.04 1.79 1.79 2fj3A12 LYS 193 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.36 2fj3A12 LYS 193 HG3 -0.04 0.14 -0.18 -0.04 1.46 1.34 2fj3A12 LYS 193 HD2 -0.01 -0.05 -0.56 -0.04 1.69 1.03 2fj3A12 LYS 193 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2fj3A12 LYS 193 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.86 2fj3A12 LYS 193 HE3 -0.08 0.16 0.02 -0.04 2.99 3.05 2fj3A12 GLY 194 H 0.03 0.10 -0.89 -0.55 8.43 7.13 2fj3A12 GLY 194 HA2 0.05 -0.00 0.23 -0.51 4.01 3.77 2fj3A12 GLY 194 HA3 0.03 0.14 0.76 -0.51 4.01 4.42 2fj3A12 GLU 195 H 0.05 0.25 0.06 -0.55 8.60 8.41 2fj3A12 GLU 195 HA 0.04 0.13 0.82 -0.75 4.29 4.53 2fj3A12 GLU 195 HB2 -0.04 0.05 -0.02 -0.04 2.09 2.04 2fj3A12 GLU 195 HB3 0.02 0.13 0.19 -0.04 1.99 2.29 2fj3A12 GLU 195 HG2 -0.26 0.06 -0.03 -0.04 2.34 2.07 2fj3A12 GLU 195 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.09 2fj3A12 ASN 196 H 0.08 0.17 0.09 -0.55 8.53 8.32 2fj3A12 ASN 196 HA 0.17 0.19 0.80 -0.75 4.76 5.17 2fj3A12 ASN 196 HB2 0.16 -0.02 0.17 -0.04 2.88 3.14 2fj3A12 ASN 196 HB3 0.17 -0.06 -0.02 -0.04 2.79 2.84 2fj3A12 ASN 196 HD21 0.17 -0.05 0.01 -0.04 7.03 7.12 2fj3A12 ASN 196 HD22 0.11 0.05 -0.03 -0.04 7.74 7.82 2fj3A12 PHE 197 H 0.38 0.33 0.04 -0.55 8.34 8.54 2fj3A12 PHE 197 HA 0.04 0.10 1.01 -0.75 4.62 5.02 2fj3A12 PHE 197 HB2 -0.07 -0.01 -0.01 -0.04 3.15 3.02 2fj3A12 PHE 197 HB3 0.21 0.05 -0.11 -0.04 3.06 3.17 2fj3A12 PHE 197 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 2fj3A12 PHE 197 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 2fj3A12 PHE 197 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 2fj3A12 THR 198 H 0.09 0.13 0.07 -0.55 8.28 8.03 2fj3A12 THR 198 HA -0.16 0.35 0.90 -0.75 4.39 4.72 2fj3A12 THR 198 HB 0.07 0.14 0.02 -0.04 4.32 4.51 2fj3A12 THR 198 HG23 0.25 -0.08 0.01 -0.04 1.22 1.36 2fj3A12 GLU 199 H -0.05 0.27 0.15 -0.55 8.60 8.43 2fj3A12 GLU 199 HA -0.02 0.14 0.49 -0.75 4.29 4.15 2fj3A12 GLU 199 HB2 -0.03 0.10 0.16 -0.04 2.09 2.28 2fj3A12 GLU 199 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 2fj3A12 GLU 199 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.12 2fj3A12 GLU 199 HG3 -0.02 0.02 0.09 -0.04 2.34 2.39 2fj3A12 THR 200 H 0.06 0.08 -0.37 -0.55 8.28 7.50 2fj3A12 THR 200 HA 0.02 0.12 0.51 -0.75 4.39 4.28 2fj3A12 THR 200 HB 0.28 0.03 0.00 -0.04 4.32 4.59 2fj3A12 THR 200 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2fj3A12 ASP 201 H 0.08 0.35 -0.20 -0.55 8.40 8.08 2fj3A12 ASP 201 HA -0.12 0.07 0.50 -0.75 4.63 4.32 2fj3A12 ASP 201 HB2 -0.02 0.06 0.15 -0.04 2.71 2.87 2fj3A12 ASP 201 HB3 -0.46 0.08 0.09 -0.04 2.70 2.36 2fj3A12 ILE 202 H -0.04 0.25 -0.41 -0.55 8.25 7.49 2fj3A12 ILE 202 HA -0.11 0.11 0.41 -0.75 4.18 3.84 2fj3A12 ILE 202 HB -0.03 0.14 0.21 -0.04 1.89 2.16 2fj3A12 ILE 202 HG12 -0.01 0.10 0.21 -0.04 1.49 1.75 2fj3A12 ILE 202 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.16 2fj3A12 ILE 202 HG23 -0.02 0.00 0.00 -0.04 0.93 0.87 2fj3A12 ILE 202 HD13 0.10 0.00 -0.18 -0.04 0.88 0.76 2fj3A12 LYS 203 H -0.04 0.36 -0.11 -0.55 8.42 8.08 2fj3A12 LYS 203 HA -0.04 0.04 0.25 -0.75 4.32 3.82 2fj3A12 LYS 203 HB2 -0.04 0.01 0.00 -0.04 1.87 1.80 2fj3A12 LYS 203 HB3 -0.04 0.03 0.10 -0.04 1.79 1.85 2fj3A12 LYS 203 HG2 -0.03 0.06 0.19 -0.04 1.46 1.64 2fj3A12 LYS 203 HG3 -0.04 -0.07 0.24 -0.04 1.46 1.55 2fj3A12 LYS 203 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2fj3A12 LYS 203 HD3 -0.11 -0.06 0.08 -0.04 1.68 1.55 2fj3A12 LYS 203 HE2 -0.23 -0.01 0.04 -0.04 2.99 2.76 2fj3A12 LYS 203 HE3 -0.13 0.02 -0.14 -0.04 2.99 2.69 2fj3A12 ILE 204 H -0.02 0.41 -0.05 -0.55 8.25 8.05 2fj3A12 ILE 204 HA 0.18 -0.00 0.30 -0.75 4.18 3.90 2fj3A12 ILE 204 HB 0.27 0.00 -0.02 -0.04 1.89 2.10 2fj3A12 ILE 204 HG12 -0.00 0.35 0.22 -0.04 1.49 2.02 2fj3A12 ILE 204 HG13 -0.05 0.11 0.01 -0.04 1.21 1.24 2fj3A12 ILE 204 HG23 0.06 -0.01 0.07 -0.04 0.93 1.01 2fj3A12 ILE 204 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 2fj3A12 MET 205 H -0.07 0.30 -0.63 -0.55 8.47 7.53 2fj3A12 MET 205 HA 0.06 0.11 0.39 -0.75 4.52 4.32 2fj3A12 MET 205 HB2 -0.07 0.00 0.02 -0.04 2.15 2.06 2fj3A12 MET 205 HB3 -0.36 0.43 0.22 -0.04 2.03 2.28 2fj3A12 MET 205 HG2 -0.08 0.03 -0.51 -0.04 2.63 2.02 2fj3A12 MET 205 HG3 -0.01 -0.01 -0.13 -0.04 2.56 2.38 2fj3A12 MET 205 HE3 -0.20 0.05 0.13 -0.04 2.10 2.04 2fj3A12 GLU 206 H -0.08 0.81 0.21 -0.55 8.60 8.99 2fj3A12 GLU 206 HA -0.05 -0.01 0.42 -0.75 4.29 3.90 2fj3A12 GLU 206 HB2 -0.06 0.01 0.08 -0.04 2.09 2.07 2fj3A12 GLU 206 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.86 2fj3A12 GLU 206 HG2 -0.06 -0.04 0.10 -0.04 2.34 2.30 2fj3A12 GLU 206 HG3 -0.08 0.32 0.23 -0.04 2.34 2.77 2fj3A12 ARG 207 H -0.03 0.64 -0.21 -0.55 8.46 8.31 2fj3A12 ARG 207 HA -0.03 -0.04 0.32 -0.75 4.34 3.84 2fj3A12 ARG 207 HB2 0.01 -0.08 0.01 -0.04 1.90 1.80 2fj3A12 ARG 207 HB3 0.01 0.24 0.10 -0.04 1.80 2.11 2fj3A12 ARG 207 HG2 0.03 0.13 0.09 -0.04 1.67 1.88 2fj3A12 ARG 207 HG3 -0.01 -0.08 -0.21 -0.04 1.67 1.33 2fj3A12 ARG 207 HD2 0.12 -0.03 -0.59 -0.04 3.22 2.67 2fj3A12 ARG 207 HD3 0.46 -0.04 -0.03 -0.04 3.22 3.58 2fj3A12 VAL 208 H 0.00 0.48 -0.17 -0.55 8.24 8.01 2fj3A12 VAL 208 HA -0.06 -0.02 0.28 -0.75 4.13 3.57 2fj3A12 VAL 208 HB 0.05 0.14 0.19 -0.04 2.12 2.46 2fj3A12 VAL 208 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2fj3A12 VAL 208 HG23 -0.06 0.11 0.12 -0.04 0.95 1.07 2fj3A12 VAL 209 H -0.00 0.73 -0.09 -0.55 8.24 8.33 2fj3A12 VAL 209 HA -0.00 0.03 0.30 -0.75 4.13 3.71 2fj3A12 VAL 209 HB -0.01 0.33 0.13 -0.04 2.12 2.52 2fj3A12 VAL 209 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 2fj3A12 VAL 209 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 2fj3A12 GLU 210 H -0.02 0.80 -0.13 -0.55 8.60 8.71 2fj3A12 GLU 210 HA 0.01 -0.04 0.36 -0.75 4.29 3.87 2fj3A12 GLU 210 HB2 -0.07 -0.13 0.08 -0.04 2.09 1.93 2fj3A12 GLU 210 HB3 -0.06 0.59 0.22 -0.04 1.99 2.69 2fj3A12 GLU 210 HG2 -0.01 0.20 0.19 -0.04 2.34 2.68 2fj3A12 GLU 210 HG3 0.07 -0.13 -0.25 -0.04 2.34 1.99 2fj3A12 GLN 211 H -0.01 0.87 0.01 -0.55 8.47 8.80 2fj3A12 GLN 211 HA 0.02 0.01 0.16 -0.75 4.36 3.79 2fj3A12 GLN 211 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.18 2fj3A12 GLN 211 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2fj3A12 GLN 211 HG2 -0.03 0.46 0.03 -0.04 2.40 2.82 2fj3A12 GLN 211 HG3 -0.04 0.03 -0.09 -0.04 2.39 2.26 2fj3A12 GLN 211 HE21 -0.09 -0.02 -0.25 -0.04 6.97 6.57 2fj3A12 GLN 211 HE22 -0.12 -0.01 -0.07 -0.04 7.69 7.45 2fj3A12 MET 212 H 0.00 0.32 -0.57 -0.55 8.47 7.67 2fj3A12 MET 212 HA 0.02 0.09 0.78 -0.75 4.52 4.65 2fj3A12 MET 212 HB2 -0.00 0.47 0.18 -0.04 2.15 2.76 2fj3A12 MET 212 HB3 0.02 0.05 0.00 -0.04 2.03 2.06 2fj3A12 MET 212 HG2 0.01 -0.03 0.05 -0.04 2.63 2.63 2fj3A12 MET 212 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 2fj3A12 MET 212 HE3 0.03 0.08 -0.17 -0.04 2.10 2.00 2fj3A12 CYS 213 H 0.01 0.61 -0.05 -0.55 8.50 8.53 2fj3A12 CYS 213 HA 0.08 0.06 0.55 -0.75 4.58 4.52 2fj3A12 CYS 213 HB2 -0.03 0.16 0.14 -0.04 2.97 3.20 2fj3A12 CYS 213 HB3 -0.05 0.10 0.11 -0.04 2.97 3.10 2fj3A12 ILE 214 H 0.02 0.48 -0.29 -0.55 8.25 7.90 2fj3A12 ILE 214 HA 0.04 0.03 0.47 -0.75 4.18 3.97 2fj3A12 ILE 214 HB 0.01 0.07 0.10 -0.04 1.89 2.02 2fj3A12 ILE 214 HG12 -0.14 -0.08 -0.07 -0.04 1.49 1.16 2fj3A12 ILE 214 HG13 -0.06 -0.01 -0.03 -0.04 1.21 1.06 2fj3A12 ILE 214 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 2fj3A12 ILE 214 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 2fj3A12 THR 215 H 0.04 0.23 -0.37 -0.55 8.28 7.63 2fj3A12 THR 215 HA 0.06 0.03 0.54 -0.75 4.39 4.27 2fj3A12 THR 215 HB 0.04 0.13 0.25 -0.04 4.32 4.70 2fj3A12 THR 215 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 2fj3A12 GLN 216 H 0.10 0.98 -0.06 -0.55 8.47 8.95 2fj3A12 GLN 216 HA 0.11 -0.00 0.53 -0.75 4.36 4.24 2fj3A12 GLN 216 HB2 0.13 0.12 0.07 -0.04 2.15 2.43 2fj3A12 GLN 216 HB3 0.29 0.08 0.09 -0.04 2.02 2.44 2fj3A12 GLN 216 HG2 0.14 -0.02 -0.12 -0.04 2.40 2.37 2fj3A12 GLN 216 HG3 0.20 -0.07 -0.01 -0.04 2.39 2.47 2fj3A12 GLN 216 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 2fj3A12 GLN 216 HE22 0.02 0.03 -0.09 -0.04 7.69 7.61 2fj3A12 TYR 217 H 0.22 0.24 -0.69 -0.55 8.29 7.52 2fj3A12 TYR 217 HA 0.15 0.02 0.53 -0.75 4.56 4.52 2fj3A12 TYR 217 HB2 0.02 0.06 0.19 -0.04 3.06 3.29 2fj3A12 TYR 217 HB3 0.03 0.24 0.20 -0.04 2.98 3.40 2fj3A12 TYR 217 HD2 0.06 0.04 -0.17 -0.04 7.15 7.04 2fj3A12 TYR 217 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.65 2fj3A12 GLN 218 H 0.20 0.42 -0.15 -0.55 8.47 8.39 2fj3A12 GLN 218 HA 0.14 0.09 0.64 -0.75 4.36 4.48 2fj3A12 GLN 218 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 2fj3A12 GLN 218 HB3 0.13 -0.01 0.11 -0.04 2.02 2.21 2fj3A12 GLN 218 HG2 0.09 0.09 0.26 -0.04 2.40 2.80 2fj3A12 GLN 218 HG3 0.07 0.06 0.05 -0.04 2.39 2.53 2fj3A12 GLN 218 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2fj3A12 GLN 218 HE22 0.03 0.03 0.04 -0.04 7.69 7.76 2fj3A12 GLN 219 H 0.09 0.55 -0.04 -0.55 8.47 8.52 2fj3A12 GLN 219 HA 0.04 0.07 0.58 -0.75 4.36 4.30 2fj3A12 GLN 219 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 2fj3A12 GLN 219 HB3 0.07 -0.00 0.15 -0.04 2.02 2.19 2fj3A12 GLN 219 HG2 0.03 -0.00 -0.18 -0.04 2.40 2.21 2fj3A12 GLN 219 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 2fj3A12 GLN 219 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 2fj3A12 GLN 219 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2fj3A12 GLU 220 H 0.07 0.74 -0.20 -0.55 8.60 8.67 2fj3A12 GLU 220 HA 0.01 -0.01 0.55 -0.75 4.29 4.09 2fj3A12 GLU 220 HB2 0.05 0.23 0.30 -0.04 2.09 2.63 2fj3A12 GLU 220 HB3 -0.02 -0.12 0.04 -0.04 1.99 1.85 2fj3A12 GLU 220 HG2 0.11 0.12 0.04 -0.04 2.34 2.57 2fj3A12 GLU 220 HG3 0.07 -0.09 -0.03 -0.04 2.34 2.25 2fj3A12 SER 221 H -0.01 0.43 -0.24 -0.55 8.46 8.09 2fj3A12 SER 221 HA -0.03 0.04 0.57 -0.75 4.49 4.31 2fj3A12 SER 221 HB2 -0.01 0.14 0.28 -0.04 3.95 4.32 2fj3A12 SER 221 HB3 0.08 0.17 0.26 -0.04 3.93 4.39 2fj3A12 GLN 222 H 0.07 0.53 -0.25 -0.55 8.47 8.28 2fj3A12 GLN 222 HA 0.27 0.05 0.53 -0.75 4.36 4.45 2fj3A12 GLN 222 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.15 2fj3A12 GLN 222 HB3 0.03 0.18 0.19 -0.04 2.02 2.38 2fj3A12 GLN 222 HG2 0.04 0.13 -0.16 -0.04 2.40 2.37 2fj3A12 GLN 222 HG3 0.04 -0.08 -0.19 -0.04 2.39 2.12 2fj3A12 GLN 222 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2fj3A12 GLN 222 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 2fj3A12 ALA 223 H 0.05 0.47 -0.27 -0.55 8.40 8.10 2fj3A12 ALA 223 HA 0.03 0.03 0.58 -0.75 4.34 4.22 2fj3A12 ALA 223 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 2fj3A12 ALA 224 H 0.01 0.81 -0.23 -0.55 8.40 8.45 2fj3A12 ALA 224 HA -0.06 -0.01 0.48 -0.75 4.34 4.00 2fj3A12 ALA 224 HB3 -0.12 0.08 0.06 -0.04 1.41 1.39 2fj3A12 TYR 225 H 0.15 0.24 -0.50 -0.55 8.29 7.62 2fj3A12 TYR 225 HA -0.02 0.01 0.57 -0.75 4.56 4.36 2fj3A12 TYR 225 HB2 -0.01 0.10 0.24 -0.04 3.06 3.35 2fj3A12 TYR 225 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.98 2fj3A12 TYR 225 HD2 -0.02 0.14 0.02 -0.04 7.15 7.25 2fj3A12 TYR 225 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 2fj3A12 GLN 226 H 0.06 0.24 -0.59 -0.55 8.47 7.64 2fj3A12 GLN 226 HA 0.04 0.13 0.81 -0.75 4.36 4.59 2fj3A12 GLN 226 HB2 0.02 0.10 0.21 -0.04 2.15 2.44 2fj3A12 GLN 226 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2fj3A12 GLN 226 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 2fj3A12 GLN 226 HG3 0.05 0.34 0.01 -0.04 2.39 2.76 2fj3A12 GLN 226 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2fj3A12 GLN 226 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2fj3A12 ARG 227 H -0.00 0.73 0.12 -0.55 8.46 8.76 2fj3A12 ARG 227 HA -0.01 0.09 0.51 -0.75 4.34 4.17 2fj3A12 ARG 227 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 2fj3A12 ARG 227 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 2fj3A12 ARG 227 HG2 -0.03 0.17 0.21 -0.04 1.67 1.98 2fj3A12 ARG 227 HG3 -0.05 0.08 -0.17 -0.04 1.67 1.48 2fj3A12 ARG 227 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.08 2fj3A12 ARG 227 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.06 2fj3A12 ALA 228 H -0.02 0.22 -0.84 -0.55 8.40 7.22 2fj3A12 ALA 228 HA -0.05 0.05 0.30 -0.75 4.34 3.89 2fj3A12 ALA 228 HB3 -0.08 0.08 0.05 -0.04 1.41 1.41