============================================================================= 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 -9.379 8.814 -1.225 -99.200 -91.000 HIS 16 0.900 14.093 -5.420 1.248 -99.200 -91.000 PHE 17 1.000 8.806 -8.533 4.643 -99.200 -91.000 TYR 21 0.840 4.890 -19.976 3.164 -99.200 -91.000 TYR 25 0.840 4.220 -14.002 4.361 -99.200 -91.000 TYR 26 0.840 7.463 -8.163 -0.520 -99.200 -91.000 TYR 31 0.840 -1.047 -10.980 -10.279 -99.200 -91.000 TYR 33 0.840 -3.508 -9.714 -0.225 -99.200 -91.000 TYR 38 0.840 -7.516 2.428 -4.589 -99.200 -91.000 TYR 39 0.840 -1.879 9.447 -1.169 -99.200 -91.000 TYR 45 0.840 -3.020 14.821 8.134 -99.200 -91.000 PHE 51 1.000 -3.546 12.199 3.420 -99.200 -91.000 HIS 53 0.900 -2.440 1.991 8.950 -99.200 -91.000 HIS 63 0.900 -6.934 -3.482 -5.042 -99.200 -91.000 PHE 74 1.000 -9.478 -11.942 3.668 -99.200 -91.000 TYR 94 0.840 2.977 12.992 3.891 -99.200 -91.000 TYR 102 0.840 10.052 22.678 -4.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj3A13 LEU 124 H -0.08 0.00 -0.02 -0.55 8.37 7.73 2fj3A13 LEU 124 HA -0.55 -0.07 -0.02 -0.75 4.35 2.96 2fj3A13 LEU 124 HB2 0.18 0.01 -0.03 -0.04 1.64 1.76 2fj3A13 LEU 124 HB3 0.22 0.01 -0.01 -0.04 1.64 1.82 2fj3A13 LEU 124 HG -0.09 0.01 -0.02 -0.04 1.64 1.49 2fj3A13 LEU 124 HD13 -0.44 0.00 -0.02 -0.04 0.93 0.43 2fj3A13 LEU 124 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2fj3A13 GLY 125 H -0.18 0.18 -0.04 -0.55 8.43 7.85 2fj3A13 GLY 125 HA2 -0.06 0.15 0.62 -0.51 4.01 4.21 2fj3A13 GLY 125 HA3 -0.08 0.02 0.39 -0.51 4.01 3.82 2fj3A13 GLY 126 H -0.04 0.72 -0.45 -0.55 8.43 8.11 2fj3A13 GLY 126 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2fj3A13 GLY 126 HA3 -0.04 0.05 0.54 -0.51 4.01 4.05 2fj3A13 TYR 127 H -0.05 0.08 -0.11 -0.55 8.29 7.65 2fj3A13 TYR 127 HA 0.03 -0.03 0.06 -0.75 4.56 3.86 2fj3A13 TYR 127 HB2 0.13 0.19 -0.22 -0.04 3.06 3.11 2fj3A13 TYR 127 HB3 0.10 -0.06 -0.09 -0.04 2.98 2.89 2fj3A13 TYR 127 HD2 0.09 0.01 -0.15 -0.04 7.15 7.05 2fj3A13 TYR 127 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2fj3A13 MET 128 H 0.07 0.53 -0.15 -0.55 8.47 8.38 2fj3A13 MET 128 HA 0.01 0.15 0.88 -0.75 4.52 4.80 2fj3A13 MET 128 HB2 -0.06 0.02 0.09 -0.04 2.15 2.16 2fj3A13 MET 128 HB3 -0.03 -0.12 -0.04 -0.04 2.03 1.80 2fj3A13 MET 128 HG2 -0.21 -0.12 -0.01 -0.04 2.63 2.25 2fj3A13 MET 128 HG3 -0.43 0.39 0.24 -0.04 2.56 2.73 2fj3A13 MET 128 HE3 -0.50 -0.04 -0.10 -0.04 2.10 1.43 2fj3A13 LEU 129 H -0.01 0.17 0.05 -0.55 8.37 8.03 2fj3A13 LEU 129 HA -0.17 0.11 0.54 -0.75 4.35 4.08 2fj3A13 LEU 129 HB2 -0.06 0.05 0.12 -0.04 1.64 1.71 2fj3A13 LEU 129 HB3 -0.08 -0.07 0.12 -0.04 1.64 1.57 2fj3A13 LEU 129 HG -0.38 0.17 -0.04 -0.04 1.64 1.36 2fj3A13 LEU 129 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.54 2fj3A13 LEU 129 HD23 -0.11 -0.03 -0.29 -0.04 0.89 0.43 2fj3A13 GLY 130 H -0.12 0.82 0.40 -0.55 8.43 8.99 2fj3A13 GLY 130 HA2 -0.07 0.09 0.42 -0.51 4.01 3.94 2fj3A13 GLY 130 HA3 0.19 -0.08 0.44 -0.51 4.01 4.04 2fj3A13 SER 131 H -0.06 0.90 0.18 -0.55 8.46 8.94 2fj3A13 SER 131 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 2fj3A13 SER 131 HB2 0.01 0.10 -0.23 -0.04 3.95 3.79 2fj3A13 SER 131 HB3 -0.00 0.04 -0.15 -0.04 3.93 3.78 2fj3A13 ALA 132 H -0.03 0.12 0.06 -0.55 8.40 8.00 2fj3A13 ALA 132 HA -0.04 0.26 0.92 -0.75 4.34 4.72 2fj3A13 ALA 132 HB3 -0.02 0.00 0.15 -0.04 1.41 1.50 2fj3A13 MET 133 H -0.02 0.71 0.26 -0.55 8.47 8.87 2fj3A13 MET 133 HA -0.00 0.03 0.11 -0.75 4.52 3.90 2fj3A13 MET 133 HB2 0.00 -0.04 -0.06 -0.04 2.15 2.01 2fj3A13 MET 133 HB3 0.00 0.07 0.04 -0.04 2.03 2.10 2fj3A13 MET 133 HG2 -0.01 0.15 -0.11 -0.04 2.63 2.61 2fj3A13 MET 133 HG3 -0.00 -0.09 0.18 -0.04 2.56 2.60 2fj3A13 MET 133 HE3 -0.00 -0.02 -0.05 -0.04 2.10 1.99 2fj3A13 SER 134 H -0.00 0.13 -0.44 -0.55 8.46 7.61 2fj3A13 SER 134 HA 0.02 -0.01 0.26 -0.75 4.49 4.00 2fj3A13 SER 134 HB2 0.01 0.01 -0.10 -0.04 3.95 3.83 2fj3A13 SER 134 HB3 0.01 0.25 0.29 -0.04 3.93 4.44 2fj3A13 ARG 135 H 0.01 -0.04 -0.35 -0.55 8.46 7.53 2fj3A13 ARG 135 HA 0.04 0.02 0.32 -0.75 4.34 3.96 2fj3A13 ARG 135 HB2 0.06 0.00 -0.25 -0.04 1.90 1.66 2fj3A13 ARG 135 HB3 0.05 0.22 0.23 -0.04 1.80 2.26 2fj3A13 ARG 135 HG2 0.16 0.02 0.02 -0.04 1.67 1.83 2fj3A13 ARG 135 HG3 0.16 0.08 -0.02 -0.04 1.67 1.85 2fj3A13 ARG 135 HD2 0.10 -0.35 -0.28 -0.04 3.22 2.65 2fj3A13 ARG 135 HD3 0.54 -0.12 -0.01 -0.04 3.22 3.59 2fj3A13 PRO 136 HA -0.00 0.19 0.19 -0.51 4.44 4.31 2fj3A13 PRO 136 HB2 -0.06 0.05 -0.02 -0.04 2.28 2.22 2fj3A13 PRO 136 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 2fj3A13 PRO 136 HG2 -0.06 0.04 -0.05 -0.04 2.03 1.93 2fj3A13 PRO 136 HG3 -0.02 0.03 0.01 -0.04 2.03 2.00 2fj3A13 PRO 136 HD2 -0.04 0.03 -0.01 -0.04 3.68 3.63 2fj3A13 PRO 136 HD3 0.01 0.08 0.15 -0.04 3.65 3.84 2fj3A13 LEU 137 H 0.03 0.08 -0.72 -0.55 8.37 7.22 2fj3A13 LEU 137 HA 0.08 -0.07 0.32 -0.75 4.35 3.93 2fj3A13 LEU 137 HB2 0.03 0.27 -0.03 -0.04 1.64 1.87 2fj3A13 LEU 137 HB3 0.13 -0.08 0.12 -0.04 1.64 1.77 2fj3A13 LEU 137 HG 0.07 0.00 -0.03 -0.04 1.64 1.64 2fj3A13 LEU 137 HD13 0.09 -0.02 0.02 -0.04 0.93 0.98 2fj3A13 LEU 137 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 2fj3A13 ILE 138 H -0.29 0.12 0.03 -0.55 8.25 7.56 2fj3A13 ILE 138 HA -0.80 0.23 0.62 -0.75 4.18 3.48 2fj3A13 ILE 138 HB -1.86 -0.00 -0.08 -0.04 1.89 -0.09 2fj3A13 ILE 138 HG12 -0.38 -0.10 -0.07 -0.04 1.49 0.90 2fj3A13 ILE 138 HG13 -0.43 0.05 -0.02 -0.04 1.21 0.76 2fj3A13 ILE 138 HG23 -0.88 0.00 -0.03 -0.04 0.93 -0.02 2fj3A13 ILE 138 HD13 -0.25 0.04 -0.13 -0.04 0.88 0.50 2fj3A13 HIS 139 H -0.21 -0.00 -0.13 -0.55 8.41 7.52 2fj3A13 HIS 139 HA 0.20 0.05 0.35 -0.75 4.63 4.47 2fj3A13 HIS 139 HB2 0.00 -0.07 -0.03 -0.04 3.26 3.13 2fj3A13 HIS 139 HB3 0.01 0.08 -0.03 -0.04 3.20 3.22 2fj3A13 HIS 139 HD2 -0.03 -0.01 -0.12 -0.04 6.97 6.76 2fj3A13 HIS 139 HE1 -0.09 -0.01 -0.03 -0.04 7.75 7.57 2fj3A13 PHE 140 H 0.12 0.48 0.36 -0.55 8.34 8.76 2fj3A13 PHE 140 HA 0.10 0.10 0.41 -0.75 4.62 4.48 2fj3A13 PHE 140 HB2 0.06 -0.03 0.41 -0.04 3.15 3.55 2fj3A13 PHE 140 HB3 0.02 -0.04 0.07 -0.04 3.06 3.08 2fj3A13 PHE 140 HD2 0.06 0.02 -0.12 -0.04 7.28 7.20 2fj3A13 PHE 140 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.24 2fj3A13 PHE 140 HZ -0.11 -0.00 -0.09 -0.04 7.32 7.08 2fj3A13 GLY 141 H 0.22 0.14 -0.86 -0.55 8.43 7.38 2fj3A13 GLY 141 HA2 0.08 0.05 0.25 -0.51 4.01 3.89 2fj3A13 GLY 141 HA3 0.07 0.15 0.56 -0.51 4.01 4.28 2fj3A13 ASN 142 H 0.19 0.04 -0.15 -0.55 8.53 8.07 2fj3A13 ASN 142 HA 0.05 0.28 0.59 -0.75 4.76 4.93 2fj3A13 ASN 142 HB2 0.07 0.20 -0.05 -0.04 2.88 3.06 2fj3A13 ASN 142 HB3 0.04 -0.48 0.06 -0.04 2.79 2.37 2fj3A13 ASN 142 HD21 -0.00 0.17 0.00 -0.04 7.03 7.16 2fj3A13 ASN 142 HD22 -0.01 0.05 0.07 -0.04 7.74 7.81 2fj3A13 ASP 143 H 0.03 0.05 0.17 -0.55 8.40 8.11 2fj3A13 ASP 143 HA 0.04 0.32 0.93 -0.75 4.63 5.16 2fj3A13 ASP 143 HB2 0.04 0.12 0.08 -0.04 2.71 2.91 2fj3A13 ASP 143 HB3 0.06 -0.10 0.22 -0.04 2.70 2.84 2fj3A13 TYR 144 H 0.10 0.07 0.21 -0.55 8.29 8.12 2fj3A13 TYR 144 HA -0.01 0.23 0.40 -0.75 4.56 4.43 2fj3A13 TYR 144 HB2 0.00 0.05 0.12 -0.04 3.06 3.19 2fj3A13 TYR 144 HB3 -0.03 -0.02 0.10 -0.04 2.98 3.00 2fj3A13 TYR 144 HD2 0.14 -0.01 -0.06 -0.04 7.15 7.18 2fj3A13 TYR 144 HE2 0.11 0.02 -0.01 -0.04 6.85 6.93 2fj3A13 GLU 145 H -0.16 -0.01 0.05 -0.55 8.60 7.93 2fj3A13 GLU 145 HA -3.04 0.15 0.54 -0.75 4.29 1.18 2fj3A13 GLU 145 HB2 -0.40 -0.01 0.02 -0.04 2.09 1.66 2fj3A13 GLU 145 HB3 -0.88 0.09 0.02 -0.04 1.99 1.17 2fj3A13 GLU 145 HG2 -0.15 0.06 -0.02 -0.04 2.34 2.19 2fj3A13 GLU 145 HG3 -0.14 -0.14 0.09 -0.04 2.34 2.11 2fj3A13 ASP 146 H -0.05 -0.09 -0.20 -0.55 8.40 7.52 2fj3A13 ASP 146 HA 0.56 0.33 0.54 -0.75 4.63 5.30 2fj3A13 ASP 146 HB2 0.15 -0.27 0.01 -0.04 2.71 2.55 2fj3A13 ASP 146 HB3 0.05 0.01 -0.20 -0.04 2.70 2.52 2fj3A13 ARG 147 H -0.04 0.24 -0.48 -0.55 8.46 7.63 2fj3A13 ARG 147 HA -0.09 0.06 0.24 -0.75 4.34 3.79 2fj3A13 ARG 147 HB2 -0.04 0.21 0.17 -0.04 1.90 2.19 2fj3A13 ARG 147 HB3 -0.12 0.01 0.14 -0.04 1.80 1.79 2fj3A13 ARG 147 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.56 2fj3A13 ARG 147 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 2fj3A13 ARG 147 HD2 -0.07 -0.09 -0.58 -0.04 3.22 2.44 2fj3A13 ARG 147 HD3 -0.08 0.01 -0.09 -0.04 3.22 3.02 2fj3A13 TYR 148 H -0.17 0.30 -0.35 -0.55 8.29 7.51 2fj3A13 TYR 148 HA -0.07 0.05 0.40 -0.75 4.56 4.19 2fj3A13 TYR 148 HB2 -0.03 -0.05 0.09 -0.04 3.06 3.03 2fj3A13 TYR 148 HB3 -0.28 0.09 0.15 -0.04 2.98 2.91 2fj3A13 TYR 148 HD2 0.06 0.06 -0.13 -0.04 7.15 7.10 2fj3A13 TYR 148 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 2fj3A13 TYR 149 H 0.45 0.64 -0.02 -0.55 8.29 8.81 2fj3A13 TYR 149 HA 0.26 0.02 0.67 -0.75 4.56 4.76 2fj3A13 TYR 149 HB2 0.32 -0.05 0.06 -0.04 3.06 3.36 2fj3A13 TYR 149 HB3 0.48 0.15 0.14 -0.04 2.98 3.70 2fj3A13 TYR 149 HD2 0.17 0.05 -0.01 -0.04 7.15 7.32 2fj3A13 TYR 149 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.72 2fj3A13 ARG 150 H -0.31 0.53 -0.22 -0.55 8.46 7.90 2fj3A13 ARG 150 HA -0.72 -0.03 0.36 -0.75 4.34 3.20 2fj3A13 ARG 150 HB2 -0.16 0.22 0.21 -0.04 1.90 2.13 2fj3A13 ARG 150 HB3 -0.20 -0.03 0.00 -0.04 1.80 1.53 2fj3A13 ARG 150 HG2 -0.48 -0.08 -0.04 -0.04 1.67 1.03 2fj3A13 ARG 150 HG3 -0.21 0.04 -0.60 -0.04 1.67 0.86 2fj3A13 ARG 150 HD2 -0.06 -0.05 -0.13 -0.04 3.22 2.94 2fj3A13 ARG 150 HD3 -0.09 -0.00 -0.04 -0.04 3.22 3.04 2fj3A13 GLU 151 H -0.03 0.37 -0.30 -0.55 8.60 8.09 2fj3A13 GLU 151 HA -0.01 0.14 0.50 -0.75 4.29 4.17 2fj3A13 GLU 151 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 2fj3A13 GLU 151 HB3 -0.04 0.00 0.03 -0.04 1.99 1.93 2fj3A13 GLU 151 HG2 0.00 0.30 0.09 -0.04 2.34 2.69 2fj3A13 GLU 151 HG3 0.07 0.09 0.07 -0.04 2.34 2.54 2fj3A13 ASN 152 H 0.12 0.30 -0.16 -0.55 8.53 8.24 2fj3A13 ASN 152 HA 0.30 -0.06 0.59 -0.75 4.76 4.84 2fj3A13 ASN 152 HB2 0.42 -0.11 0.19 -0.04 2.88 3.33 2fj3A13 ASN 152 HB3 0.30 0.10 0.59 -0.04 2.79 3.74 2fj3A13 ASN 152 HD21 0.36 0.62 0.16 -0.04 7.03 8.13 2fj3A13 ASN 152 HD22 0.31 -0.03 -0.21 -0.04 7.74 7.77 2fj3A13 MET 153 H 0.09 0.39 -0.63 -0.55 8.47 7.77 2fj3A13 MET 153 HA 0.13 0.24 0.25 -0.75 4.52 4.39 2fj3A13 MET 153 HB2 0.12 -0.10 0.03 -0.04 2.15 2.16 2fj3A13 MET 153 HB3 0.02 0.33 0.07 -0.04 2.03 2.41 2fj3A13 MET 153 HG2 0.06 -0.10 -0.08 -0.04 2.63 2.47 2fj3A13 MET 153 HG3 0.06 -0.06 -0.10 -0.04 2.56 2.42 2fj3A13 MET 153 HE3 0.03 -0.03 0.02 -0.04 2.10 2.08 2fj3A13 TYR 154 H 0.15 0.32 -0.57 -0.55 8.29 7.63 2fj3A13 TYR 154 HA -0.02 0.05 0.44 -0.75 4.56 4.28 2fj3A13 TYR 154 HB2 -0.03 -0.03 0.06 -0.04 3.06 3.02 2fj3A13 TYR 154 HB3 -0.04 0.12 0.15 -0.04 2.98 3.17 2fj3A13 TYR 154 HD2 -0.03 0.00 -0.08 -0.04 7.15 7.00 2fj3A13 TYR 154 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 2fj3A13 ARG 155 H 0.04 0.33 0.00 -0.55 8.46 8.28 2fj3A13 ARG 155 HA -0.21 0.07 0.51 -0.75 4.34 3.95 2fj3A13 ARG 155 HB2 -0.76 -0.04 -0.01 -0.04 1.90 1.05 2fj3A13 ARG 155 HB3 -0.15 -0.02 0.07 -0.04 1.80 1.66 2fj3A13 ARG 155 HG2 -0.01 0.34 0.37 -0.04 1.67 2.33 2fj3A13 ARG 155 HG3 -0.34 0.03 0.27 -0.04 1.67 1.58 2fj3A13 ARG 155 HD2 0.19 -0.07 -0.05 -0.04 3.22 3.25 2fj3A13 ARG 155 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 2fj3A13 TYR 156 H -0.09 0.65 0.07 -0.55 8.29 8.37 2fj3A13 TYR 156 HA -0.03 0.03 0.70 -0.75 4.56 4.51 2fj3A13 TYR 156 HB2 0.04 0.13 0.16 -0.04 3.06 3.35 2fj3A13 TYR 156 HB3 0.01 -0.09 0.01 -0.04 2.98 2.86 2fj3A13 TYR 156 HD2 0.03 -0.03 0.05 -0.04 7.15 7.17 2fj3A13 TYR 156 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.75 2fj3A13 PRO 157 HA -0.08 0.33 -0.26 -0.51 4.44 3.92 2fj3A13 PRO 157 HB2 -0.20 -0.07 -0.04 -0.04 2.28 1.93 2fj3A13 PRO 157 HB3 -0.33 0.09 0.01 -0.04 2.02 1.75 2fj3A13 PRO 157 HG2 -0.24 0.03 0.01 -0.04 2.03 1.79 2fj3A13 PRO 157 HG3 -1.02 0.01 0.02 -0.04 2.03 1.01 2fj3A13 PRO 157 HD2 -0.09 -0.00 0.01 -0.04 3.68 3.55 2fj3A13 PRO 157 HD3 -0.37 0.14 0.20 -0.04 3.65 3.57 2fj3A13 ASN 158 H -0.04 0.20 0.05 -0.55 8.53 8.19 2fj3A13 ASN 158 HA -0.01 0.23 1.02 -0.75 4.76 5.25 2fj3A13 ASN 158 HB2 0.00 -0.31 0.24 -0.04 2.88 2.77 2fj3A13 ASN 158 HB3 0.03 0.12 0.06 -0.04 2.79 2.96 2fj3A13 ASN 158 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 2fj3A13 ASN 158 HD22 -0.01 0.10 0.01 -0.04 7.74 7.80 2fj3A13 GLN 159 H -0.09 0.42 -0.40 -0.55 8.47 7.85 2fj3A13 GLN 159 HA -0.08 0.35 0.49 -0.75 4.36 4.37 2fj3A13 GLN 159 HB2 -0.19 -0.03 -0.19 -0.04 2.15 1.70 2fj3A13 GLN 159 HB3 -0.09 0.06 -0.07 -0.04 2.02 1.88 2fj3A13 GLN 159 HG2 -0.14 -0.15 -0.26 -0.04 2.40 1.81 2fj3A13 GLN 159 HG3 -0.22 0.02 -0.25 -0.04 2.39 1.90 2fj3A13 GLN 159 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.79 2fj3A13 GLN 159 HE22 0.03 0.04 -0.06 -0.04 7.69 7.65 2fj3A13 VAL 160 H -0.12 0.31 0.11 -0.55 8.24 7.99 2fj3A13 VAL 160 HA -0.08 0.21 0.97 -0.75 4.13 4.48 2fj3A13 VAL 160 HB -0.01 -0.05 -0.02 -0.04 2.12 2.00 2fj3A13 VAL 160 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2fj3A13 VAL 160 HG23 0.05 -0.01 0.05 -0.04 0.95 0.99 2fj3A13 TYR 161 H 0.11 0.34 0.17 -0.55 8.29 8.36 2fj3A13 TYR 161 HA 0.02 0.14 0.95 -0.75 4.56 4.92 2fj3A13 TYR 161 HB2 0.01 0.03 0.24 -0.04 3.06 3.30 2fj3A13 TYR 161 HB3 0.17 0.01 0.02 -0.04 2.98 3.15 2fj3A13 TYR 161 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 2fj3A13 TYR 161 HE2 0.16 0.04 -0.08 -0.04 6.85 6.93 2fj3A13 TYR 162 H -0.08 0.48 0.18 -0.55 8.29 8.33 2fj3A13 TYR 162 HA -1.48 0.06 0.40 -0.75 4.56 2.79 2fj3A13 TYR 162 HB2 -0.35 -0.02 0.20 -0.04 3.06 2.84 2fj3A13 TYR 162 HB3 -0.45 0.05 0.06 -0.04 2.98 2.60 2fj3A13 TYR 162 HD2 0.24 -0.05 -0.12 -0.04 7.15 7.18 2fj3A13 TYR 162 HE2 0.07 -0.07 0.00 -0.04 6.85 6.81 2fj3A13 ARG 163 H 0.15 0.13 0.14 -0.55 8.46 8.33 2fj3A13 ARG 163 HA -0.03 0.18 0.84 -0.75 4.34 4.57 2fj3A13 ARG 163 HB2 0.12 0.09 0.07 -0.04 1.90 2.13 2fj3A13 ARG 163 HB3 0.32 -0.10 0.02 -0.04 1.80 2.00 2fj3A13 ARG 163 HG2 0.34 -0.07 -0.05 -0.04 1.67 1.85 2fj3A13 ARG 163 HG3 0.21 0.10 -0.51 -0.04 1.67 1.43 2fj3A13 ARG 163 HD2 0.14 0.04 -0.09 -0.04 3.22 3.27 2fj3A13 ARG 163 HD3 0.12 0.02 -0.04 -0.04 3.22 3.29 2fj3A13 PRO 164 HA -0.13 0.04 0.09 -0.51 4.44 3.93 2fj3A13 PRO 164 HB2 -0.04 0.03 0.05 -0.04 2.28 2.29 2fj3A13 PRO 164 HB3 -0.08 0.05 0.04 -0.04 2.02 1.99 2fj3A13 PRO 164 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 2fj3A13 PRO 164 HG3 -0.07 0.05 0.07 -0.04 2.03 2.04 2fj3A13 PRO 164 HD2 0.03 0.11 0.13 -0.04 3.68 3.90 2fj3A13 PRO 164 HD3 0.01 0.06 0.20 -0.04 3.65 3.87 2fj3A13 VAL 165 H 0.06 0.16 0.21 -0.55 8.24 8.13 2fj3A13 VAL 165 HA -0.17 0.13 0.70 -0.75 4.13 4.03 2fj3A13 VAL 165 HB -0.59 0.11 -0.01 -0.04 2.12 1.58 2fj3A13 VAL 165 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.69 2fj3A13 VAL 165 HG23 -0.78 -0.04 -0.05 -0.04 0.95 0.04 2fj3A13 ASP 166 H -0.24 -0.13 0.12 -0.55 8.40 7.60 2fj3A13 ASP 166 HA -0.52 0.10 0.32 -0.75 4.63 3.78 2fj3A13 ASP 166 HB2 -0.15 -0.03 0.25 -0.04 2.71 2.74 2fj3A13 ASP 166 HB3 -0.12 0.06 -0.52 -0.04 2.70 2.08 2fj3A13 GLN 167 H -0.09 -0.08 0.08 -0.55 8.47 7.84 2fj3A13 GLN 167 HA 0.03 0.30 0.96 -0.75 4.36 4.90 2fj3A13 GLN 167 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 2fj3A13 GLN 167 HB3 -0.01 0.08 -0.05 -0.04 2.02 2.00 2fj3A13 GLN 167 HG2 -0.03 -0.11 0.07 -0.04 2.40 2.30 2fj3A13 GLN 167 HG3 0.00 0.00 0.13 -0.04 2.39 2.48 2fj3A13 GLN 167 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.83 2fj3A13 GLN 167 HE22 0.00 0.03 -0.02 -0.04 7.69 7.65 2fj3A13 TYR 168 H 0.24 0.21 -0.15 -0.55 8.29 8.05 2fj3A13 TYR 168 HA 0.01 0.24 0.89 -0.75 4.56 4.95 2fj3A13 TYR 168 HB2 -0.09 -0.03 -0.09 -0.04 3.06 2.80 2fj3A13 TYR 168 HB3 0.11 -0.01 -0.24 -0.04 2.98 2.80 2fj3A13 TYR 168 HD2 0.01 0.00 -0.07 -0.04 7.15 7.04 2fj3A13 TYR 168 HE2 0.14 0.03 0.04 -0.04 6.85 7.01 2fj3A13 SER 169 H -0.63 0.12 0.10 -0.55 8.46 7.50 2fj3A13 SER 169 HA -0.03 0.19 0.53 -0.75 4.49 4.42 2fj3A13 SER 169 HB2 -0.19 -0.08 0.15 -0.04 3.95 3.79 2fj3A13 SER 169 HB3 -0.07 0.05 0.04 -0.04 3.93 3.91 2fj3A13 ASN 170 H 0.24 0.10 0.02 -0.55 8.53 8.34 2fj3A13 ASN 170 HA 0.04 0.27 0.98 -0.75 4.76 5.29 2fj3A13 ASN 170 HB2 0.18 0.01 0.17 -0.04 2.88 3.20 2fj3A13 ASN 170 HB3 0.06 -0.13 0.05 -0.04 2.79 2.73 2fj3A13 ASN 170 HD21 0.01 -0.07 0.04 -0.04 7.03 6.97 2fj3A13 ASN 170 HD22 0.01 0.08 -0.02 -0.04 7.74 7.77 2fj3A13 GLN 171 H -0.10 0.34 0.07 -0.55 8.47 8.23 2fj3A13 GLN 171 HA -0.44 0.08 0.21 -0.75 4.36 3.45 2fj3A13 GLN 171 HB2 -1.72 0.04 0.05 -0.04 2.15 0.48 2fj3A13 GLN 171 HB3 -0.67 0.12 0.04 -0.04 2.02 1.46 2fj3A13 GLN 171 HG2 -0.28 -0.01 -0.21 -0.04 2.40 1.86 2fj3A13 GLN 171 HG3 -0.30 0.09 -0.01 -0.04 2.39 2.13 2fj3A13 GLN 171 HE21 -0.06 0.05 0.06 -0.04 6.97 6.97 2fj3A13 GLN 171 HE22 -0.10 0.07 0.03 -0.04 7.69 7.65 2fj3A13 ASN 172 H -0.09 0.08 -0.26 -0.55 8.53 7.71 2fj3A13 ASN 172 HA -0.07 0.11 0.34 -0.75 4.76 4.38 2fj3A13 ASN 172 HB2 -0.04 0.07 0.00 -0.04 2.88 2.86 2fj3A13 ASN 172 HB3 -0.06 0.06 0.05 -0.04 2.79 2.80 2fj3A13 ASN 172 HD21 -0.05 0.05 -0.04 -0.04 7.03 6.94 2fj3A13 ASN 172 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 2fj3A13 SER 173 H 0.01 0.06 -0.28 -0.55 8.46 7.71 2fj3A13 SER 173 HA 0.01 0.12 0.37 -0.75 4.49 4.23 2fj3A13 SER 173 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 2fj3A13 SER 173 HB3 0.17 0.05 0.12 -0.04 3.93 4.23 2fj3A13 PHE 174 H -0.01 0.31 -0.15 -0.55 8.34 7.95 2fj3A13 PHE 174 HA -0.25 0.10 0.43 -0.75 4.62 4.15 2fj3A13 PHE 174 HB2 -1.28 -0.02 0.07 -0.04 3.15 1.87 2fj3A13 PHE 174 HB3 -0.33 0.04 0.06 -0.04 3.06 2.79 2fj3A13 PHE 174 HD2 -0.30 0.02 -0.16 -0.04 7.28 6.80 2fj3A13 PHE 174 HE2 0.18 0.05 -0.04 -0.04 7.38 7.52 2fj3A13 PHE 174 HZ 0.21 0.14 -0.05 -0.04 7.32 7.58 2fj3A13 VAL 175 H 0.00 0.40 -0.24 -0.55 8.24 7.86 2fj3A13 VAL 175 HA -0.23 0.07 0.39 -0.75 4.13 3.61 2fj3A13 VAL 175 HB -0.08 0.05 0.22 -0.04 2.12 2.27 2fj3A13 VAL 175 HG13 -0.09 -0.05 -0.15 -0.04 0.97 0.64 2fj3A13 VAL 175 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 2fj3A13 HIS 176 H 0.02 0.37 0.10 -0.55 8.41 8.35 2fj3A13 HIS 176 HA -0.08 -0.02 0.48 -0.75 4.63 4.25 2fj3A13 HIS 176 HB2 -0.06 0.01 0.16 -0.04 3.26 3.33 2fj3A13 HIS 176 HB3 -0.06 0.08 0.05 -0.04 3.20 3.22 2fj3A13 HIS 176 HD2 -0.03 0.03 -0.14 -0.04 6.97 6.78 2fj3A13 HIS 176 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2fj3A13 ASP 177 H -0.10 0.24 -0.92 -0.55 8.40 7.07 2fj3A13 ASP 177 HA -0.06 0.03 0.58 -0.75 4.63 4.43 2fj3A13 ASP 177 HB2 -0.12 0.22 0.18 -0.04 2.71 2.95 2fj3A13 ASP 177 HB3 -0.36 0.16 0.17 -0.04 2.70 2.63 2fj3A13 CYS 178 H -0.34 0.54 0.10 -0.55 8.50 8.24 2fj3A13 CYS 178 HA -0.27 0.20 0.52 -0.75 4.58 4.28 2fj3A13 CYS 178 HB2 -0.19 -0.02 -0.22 -0.04 2.97 2.50 2fj3A13 CYS 178 HB3 -0.54 0.08 0.21 -0.04 2.97 2.68 2fj3A13 VAL 179 H -0.19 0.39 -0.44 -0.55 8.24 7.45 2fj3A13 VAL 179 HA -0.06 -0.00 0.85 -0.75 4.13 4.16 2fj3A13 VAL 179 HB -0.13 -0.03 0.02 -0.04 2.12 1.94 2fj3A13 VAL 179 HG13 -0.16 0.08 -0.08 -0.04 0.97 0.76 2fj3A13 VAL 179 HG23 -0.42 0.11 -0.07 -0.04 0.95 0.54 2fj3A13 ASN 180 H -0.18 0.47 -0.14 -0.55 8.53 8.14 2fj3A13 ASN 180 HA -0.09 0.01 0.47 -0.75 4.76 4.41 2fj3A13 ASN 180 HB2 -0.05 0.09 0.19 -0.04 2.88 3.08 2fj3A13 ASN 180 HB3 -0.04 0.11 0.15 -0.04 2.79 2.96 2fj3A13 ASN 180 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2fj3A13 ASN 180 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 2fj3A13 ILE 181 H -0.05 0.07 -1.01 -0.55 8.25 6.71 2fj3A13 ILE 181 HA 0.00 0.14 0.75 -0.75 4.18 4.32 2fj3A13 ILE 181 HB 0.10 0.08 0.23 -0.04 1.89 2.26 2fj3A13 ILE 181 HG12 -0.06 0.15 0.20 -0.04 1.49 1.73 2fj3A13 ILE 181 HG13 -0.10 0.15 0.20 -0.04 1.21 1.42 2fj3A13 ILE 181 HG23 0.13 -0.03 0.05 -0.04 0.93 1.04 2fj3A13 ILE 181 HD13 0.09 -0.04 -0.13 -0.04 0.88 0.76 2fj3A13 THR 182 H 0.05 0.26 0.22 -0.55 8.28 8.25 2fj3A13 THR 182 HA 0.32 0.03 0.26 -0.75 4.39 4.25 2fj3A13 THR 182 HB 0.03 -0.08 0.33 -0.04 4.32 4.56 2fj3A13 THR 182 HG23 0.03 0.04 -0.06 -0.04 1.22 1.19 2fj3A13 VAL 183 H -0.00 0.67 0.16 -0.55 8.24 8.51 2fj3A13 VAL 183 HA 0.04 0.02 0.37 -0.75 4.13 3.80 2fj3A13 VAL 183 HB -0.04 -0.05 0.10 -0.04 2.12 2.08 2fj3A13 VAL 183 HG13 -0.08 0.06 0.06 -0.04 0.97 0.98 2fj3A13 VAL 183 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 2fj3A13 LYS 184 H 0.02 0.14 -1.29 -0.55 8.42 6.74 2fj3A13 LYS 184 HA -0.01 0.17 0.72 -0.75 4.32 4.45 2fj3A13 LYS 184 HB2 -0.02 0.29 0.15 -0.04 1.87 2.25 2fj3A13 LYS 184 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.63 2fj3A13 LYS 184 HG2 -0.01 0.33 -0.37 -0.04 1.46 1.36 2fj3A13 LYS 184 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.34 2fj3A13 LYS 184 HD2 -0.01 0.05 -0.18 -0.04 1.69 1.51 2fj3A13 LYS 184 HD3 -0.02 -0.25 -0.83 -0.04 1.68 0.55 2fj3A13 LYS 184 HE2 -0.00 -0.06 -0.11 -0.04 2.99 2.78 2fj3A13 LYS 184 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2fj3A13 GLN 185 H -0.02 0.76 0.18 -0.55 8.47 8.83 2fj3A13 GLN 185 HA -0.10 0.01 0.08 -0.75 4.36 3.60 2fj3A13 GLN 185 HB2 -0.19 0.01 0.00 -0.04 2.15 1.93 2fj3A13 GLN 185 HB3 -0.27 -0.02 0.07 -0.04 2.02 1.76 2fj3A13 GLN 185 HG2 -0.11 0.70 0.16 -0.04 2.40 3.11 2fj3A13 GLN 185 HG3 -0.38 -0.08 -0.04 -0.04 2.39 1.84 2fj3A13 GLN 185 HE21 -0.04 0.07 0.14 -0.04 6.97 7.09 2fj3A13 GLN 185 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.60 2fj3A13 HIS 186 H 0.16 0.34 -0.54 -0.55 8.41 7.83 2fj3A13 HIS 186 HA -0.03 0.15 1.05 -0.75 4.63 5.05 2fj3A13 HIS 186 HB2 0.06 0.13 0.19 -0.04 3.26 3.60 2fj3A13 HIS 186 HB3 0.02 0.08 0.11 -0.04 3.20 3.37 2fj3A13 HIS 186 HD2 0.20 -0.03 -0.07 -0.04 6.97 7.03 2fj3A13 HIS 186 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2fj3A13 THR 187 H 0.15 0.19 -0.05 -0.55 8.28 8.03 2fj3A13 THR 187 HA -0.08 -0.08 0.28 -0.75 4.39 3.75 2fj3A13 THR 187 HB -0.02 0.62 0.15 -0.04 4.32 5.02 2fj3A13 THR 187 HG23 -0.11 -0.04 0.10 -0.04 1.22 1.13 2fj3A13 VAL 188 H -0.08 0.39 -0.87 -0.55 8.24 7.13 2fj3A13 VAL 188 HA -0.14 0.14 0.73 -0.75 4.13 4.10 2fj3A13 VAL 188 HB -0.05 -0.05 0.12 -0.04 2.12 2.10 2fj3A13 VAL 188 HG13 -0.04 0.06 -0.19 -0.04 0.97 0.76 2fj3A13 VAL 188 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 2fj3A13 THR 189 H -0.11 0.38 0.33 -0.55 8.28 8.33 2fj3A13 THR 189 HA -0.07 0.10 0.53 -0.75 4.39 4.20 2fj3A13 THR 189 HB -0.10 0.07 0.05 -0.04 4.32 4.30 2fj3A13 THR 189 HG23 -0.07 0.00 -0.12 -0.04 1.22 1.00 2fj3A13 THR 190 H -0.10 0.50 0.36 -0.55 8.28 8.50 2fj3A13 THR 190 HA -0.08 0.10 0.53 -0.75 4.39 4.18 2fj3A13 THR 190 HB 0.00 -0.12 -0.13 -0.04 4.32 4.03 2fj3A13 THR 190 HG23 -0.06 0.03 -0.17 -0.04 1.22 0.97 2fj3A13 THR 191 H -0.15 0.03 -0.29 -0.55 8.28 7.33 2fj3A13 THR 191 HA -0.08 0.15 0.48 -0.75 4.39 4.18 2fj3A13 THR 191 HB -0.80 0.04 -0.16 -0.04 4.32 3.36 2fj3A13 THR 191 HG23 -0.15 0.01 -0.12 -0.04 1.22 0.92 2fj3A13 THR 192 H -0.11 0.02 -0.32 -0.55 8.28 7.31 2fj3A13 THR 192 HA 0.07 0.12 0.35 -0.75 4.39 4.18 2fj3A13 THR 192 HB 0.02 0.02 0.17 -0.04 4.32 4.49 2fj3A13 THR 192 HG23 0.07 -0.00 -0.06 -0.04 1.22 1.18 2fj3A13 LYS 193 H -0.03 0.17 -1.08 -0.55 8.42 6.94 2fj3A13 LYS 193 HA -0.01 0.15 0.73 -0.75 4.32 4.44 2fj3A13 LYS 193 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 2fj3A13 LYS 193 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 2fj3A13 LYS 193 HG2 -0.05 -0.06 0.07 -0.04 1.46 1.38 2fj3A13 LYS 193 HG3 -0.04 0.16 -0.16 -0.04 1.46 1.37 2fj3A13 LYS 193 HD2 -0.00 -0.05 -0.59 -0.04 1.69 1.01 2fj3A13 LYS 193 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.51 2fj3A13 LYS 193 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 2fj3A13 LYS 193 HE3 -0.05 0.07 -0.02 -0.04 2.99 2.95 2fj3A13 GLY 194 H 0.03 0.05 -0.61 -0.55 8.43 7.35 2fj3A13 GLY 194 HA2 0.04 -0.01 0.24 -0.51 4.01 3.76 2fj3A13 GLY 194 HA3 0.02 0.17 0.84 -0.51 4.01 4.53 2fj3A13 GLU 195 H 0.04 0.25 0.15 -0.55 8.60 8.50 2fj3A13 GLU 195 HA 0.05 0.13 0.83 -0.75 4.29 4.54 2fj3A13 GLU 195 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.07 2fj3A13 GLU 195 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 2fj3A13 GLU 195 HG2 -0.16 0.02 -0.01 -0.04 2.34 2.14 2fj3A13 GLU 195 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 2fj3A13 ASN 196 H 0.10 0.15 0.14 -0.55 8.53 8.38 2fj3A13 ASN 196 HA 0.17 0.18 0.88 -0.75 4.76 5.24 2fj3A13 ASN 196 HB2 0.09 -0.02 0.14 -0.04 2.88 3.05 2fj3A13 ASN 196 HB3 0.06 -0.06 -0.05 -0.04 2.79 2.70 2fj3A13 ASN 196 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 2fj3A13 ASN 196 HD22 0.03 0.03 -0.07 -0.04 7.74 7.69 2fj3A13 PHE 197 H 0.28 0.29 0.08 -0.55 8.34 8.44 2fj3A13 PHE 197 HA 0.10 0.09 0.95 -0.75 4.62 5.01 2fj3A13 PHE 197 HB2 0.02 -0.01 -0.01 -0.04 3.15 3.12 2fj3A13 PHE 197 HB3 0.27 0.05 -0.11 -0.04 3.06 3.23 2fj3A13 PHE 197 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 2fj3A13 PHE 197 HE2 0.02 0.03 -0.03 -0.04 7.38 7.37 2fj3A13 PHE 197 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2fj3A13 THR 198 H 0.01 0.11 0.13 -0.55 8.28 7.98 2fj3A13 THR 198 HA -0.19 0.37 0.98 -0.75 4.39 4.79 2fj3A13 THR 198 HB -0.07 0.14 0.00 -0.04 4.32 4.35 2fj3A13 THR 198 HG23 -0.08 -0.05 0.03 -0.04 1.22 1.09 2fj3A13 GLU 199 H -0.09 0.27 0.16 -0.55 8.60 8.40 2fj3A13 GLU 199 HA -0.04 0.13 0.45 -0.75 4.29 4.07 2fj3A13 GLU 199 HB2 -0.05 0.08 0.16 -0.04 2.09 2.25 2fj3A13 GLU 199 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.96 2fj3A13 GLU 199 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 2fj3A13 GLU 199 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.21 2fj3A13 THR 200 H -0.09 0.05 -0.41 -0.55 8.28 7.29 2fj3A13 THR 200 HA -0.11 0.11 0.48 -0.75 4.39 4.12 2fj3A13 THR 200 HB -0.23 -0.03 0.04 -0.04 4.32 4.07 2fj3A13 THR 200 HG23 -0.61 0.02 -0.08 -0.04 1.22 0.51 2fj3A13 ASP 201 H -0.14 0.13 -0.08 -0.55 8.40 7.76 2fj3A13 ASP 201 HA -0.20 0.05 0.42 -0.75 4.63 4.14 2fj3A13 ASP 201 HB2 -0.06 0.11 0.17 -0.04 2.71 2.88 2fj3A13 ASP 201 HB3 -0.55 0.07 0.07 -0.04 2.70 2.25 2fj3A13 ILE 202 H -0.10 0.34 -0.43 -0.55 8.25 7.51 2fj3A13 ILE 202 HA -0.12 0.06 0.30 -0.75 4.18 3.67 2fj3A13 ILE 202 HB -0.04 0.23 0.17 -0.04 1.89 2.22 2fj3A13 ILE 202 HG12 -0.04 0.25 0.10 -0.04 1.49 1.76 2fj3A13 ILE 202 HG13 -0.01 -0.07 -0.01 -0.04 1.21 1.08 2fj3A13 ILE 202 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2fj3A13 ILE 202 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 2fj3A13 LYS 203 H -0.06 0.37 -0.19 -0.55 8.42 7.99 2fj3A13 LYS 203 HA 0.00 0.03 0.36 -0.75 4.32 3.96 2fj3A13 LYS 203 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 2fj3A13 LYS 203 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2fj3A13 LYS 203 HG2 -0.03 0.14 0.18 -0.04 1.46 1.70 2fj3A13 LYS 203 HG3 -0.05 0.40 0.31 -0.04 1.46 2.07 2fj3A13 LYS 203 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2fj3A13 LYS 203 HD3 -0.02 -0.08 0.06 -0.04 1.68 1.60 2fj3A13 LYS 203 HE2 0.08 0.02 0.08 -0.04 2.99 3.12 2fj3A13 LYS 203 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2fj3A13 ILE 204 H 0.02 0.41 -0.02 -0.55 8.25 8.11 2fj3A13 ILE 204 HA 0.22 -0.00 0.25 -0.75 4.18 3.89 2fj3A13 ILE 204 HB 0.36 0.02 0.01 -0.04 1.89 2.24 2fj3A13 ILE 204 HG12 -0.04 0.34 0.17 -0.04 1.49 1.93 2fj3A13 ILE 204 HG13 -0.02 0.13 0.15 -0.04 1.21 1.42 2fj3A13 ILE 204 HG23 0.57 -0.02 0.03 -0.04 0.93 1.47 2fj3A13 ILE 204 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.71 2fj3A13 MET 205 H -0.07 0.54 -0.29 -0.55 8.47 8.10 2fj3A13 MET 205 HA 0.06 0.10 0.39 -0.75 4.52 4.32 2fj3A13 MET 205 HB2 -0.18 0.01 0.08 -0.04 2.15 2.02 2fj3A13 MET 205 HB3 -0.34 0.28 0.19 -0.04 2.03 2.12 2fj3A13 MET 205 HG2 -0.07 0.03 -0.48 -0.04 2.63 2.08 2fj3A13 MET 205 HG3 0.03 0.02 -0.12 -0.04 2.56 2.45 2fj3A13 MET 205 HE3 -0.21 0.06 -0.02 -0.04 2.10 1.89 2fj3A13 GLU 206 H -0.06 0.74 0.13 -0.55 8.60 8.86 2fj3A13 GLU 206 HA -0.07 -0.04 0.40 -0.75 4.29 3.84 2fj3A13 GLU 206 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2fj3A13 GLU 206 HB3 -0.07 -0.09 0.04 -0.04 1.99 1.83 2fj3A13 GLU 206 HG2 -0.07 -0.07 0.08 -0.04 2.34 2.24 2fj3A13 GLU 206 HG3 -0.05 0.19 0.17 -0.04 2.34 2.61 2fj3A13 ARG 207 H 0.01 0.86 -0.12 -0.55 8.46 8.66 2fj3A13 ARG 207 HA 0.02 -0.05 0.30 -0.75 4.34 3.85 2fj3A13 ARG 207 HB2 0.05 -0.09 0.01 -0.04 1.90 1.84 2fj3A13 ARG 207 HB3 0.05 0.12 0.06 -0.04 1.80 1.99 2fj3A13 ARG 207 HG2 0.09 0.24 0.13 -0.04 1.67 2.08 2fj3A13 ARG 207 HG3 0.01 -0.02 -0.29 -0.04 1.67 1.32 2fj3A13 ARG 207 HD2 0.17 -0.08 -0.28 -0.04 3.22 2.99 2fj3A13 ARG 207 HD3 0.49 -0.05 -0.09 -0.04 3.22 3.53 2fj3A13 VAL 208 H 0.01 0.57 -0.22 -0.55 8.24 8.06 2fj3A13 VAL 208 HA -0.07 -0.02 0.51 -0.75 4.13 3.79 2fj3A13 VAL 208 HB 0.05 0.16 0.24 -0.04 2.12 2.52 2fj3A13 VAL 208 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2fj3A13 VAL 208 HG23 -0.02 0.10 0.08 -0.04 0.95 1.07 2fj3A13 VAL 209 H -0.01 0.87 0.08 -0.55 8.24 8.63 2fj3A13 VAL 209 HA -0.03 0.01 0.19 -0.75 4.13 3.54 2fj3A13 VAL 209 HB -0.02 0.30 0.13 -0.04 2.12 2.49 2fj3A13 VAL 209 HG13 -0.07 -0.04 -0.07 -0.04 0.97 0.75 2fj3A13 VAL 209 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.89 2fj3A13 GLU 210 H -0.05 0.81 -0.23 -0.55 8.60 8.59 2fj3A13 GLU 210 HA -0.09 -0.02 0.48 -0.75 4.29 3.91 2fj3A13 GLU 210 HB2 -0.03 -0.14 0.08 -0.04 2.09 1.96 2fj3A13 GLU 210 HB3 -0.05 0.54 0.18 -0.04 1.99 2.62 2fj3A13 GLU 210 HG2 0.01 0.23 0.16 -0.04 2.34 2.69 2fj3A13 GLU 210 HG3 0.02 -0.12 -0.24 -0.04 2.34 1.95 2fj3A13 GLN 211 H -0.03 0.67 -0.07 -0.55 8.47 8.49 2fj3A13 GLN 211 HA -0.03 -0.01 0.19 -0.75 4.36 3.76 2fj3A13 GLN 211 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 2fj3A13 GLN 211 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 2fj3A13 GLN 211 HG2 -0.07 -0.03 0.04 -0.04 2.40 2.30 2fj3A13 GLN 211 HG3 -0.05 0.24 0.26 -0.04 2.39 2.79 2fj3A13 GLN 211 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.80 2fj3A13 GLN 211 HE22 -0.09 0.04 -0.07 -0.04 7.69 7.53 2fj3A13 MET 212 H -0.04 0.44 -0.43 -0.55 8.47 7.90 2fj3A13 MET 212 HA -0.01 0.09 0.80 -0.75 4.52 4.65 2fj3A13 MET 212 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 2fj3A13 MET 212 HB3 -0.03 0.03 0.03 -0.04 2.03 2.02 2fj3A13 MET 212 HG2 -0.02 -0.08 -0.17 -0.04 2.63 2.32 2fj3A13 MET 212 HG3 -0.03 0.20 0.07 -0.04 2.56 2.75 2fj3A13 MET 212 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.98 2fj3A13 CYS 213 H -0.05 0.40 -0.22 -0.55 8.50 8.08 2fj3A13 CYS 213 HA -0.03 0.11 0.69 -0.75 4.58 4.60 2fj3A13 CYS 213 HB2 -0.12 0.21 0.16 -0.04 2.97 3.18 2fj3A13 CYS 213 HB3 -0.14 0.05 0.09 -0.04 2.97 2.93 2fj3A13 ILE 214 H -0.04 0.49 -0.21 -0.55 8.25 7.94 2fj3A13 ILE 214 HA 0.01 0.03 0.52 -0.75 4.18 4.00 2fj3A13 ILE 214 HB -0.03 0.08 0.15 -0.04 1.89 2.04 2fj3A13 ILE 214 HG12 -0.13 -0.08 -0.09 -0.04 1.49 1.16 2fj3A13 ILE 214 HG13 -0.07 -0.01 -0.03 -0.04 1.21 1.07 2fj3A13 ILE 214 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2fj3A13 ILE 214 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.72 2fj3A13 THR 215 H 0.01 0.38 -0.18 -0.55 8.28 7.94 2fj3A13 THR 215 HA 0.04 0.04 0.55 -0.75 4.39 4.27 2fj3A13 THR 215 HB 0.01 0.07 0.23 -0.04 4.32 4.60 2fj3A13 THR 215 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 2fj3A13 GLN 216 H 0.05 0.82 -0.26 -0.55 8.47 8.54 2fj3A13 GLN 216 HA 0.08 0.03 0.53 -0.75 4.36 4.25 2fj3A13 GLN 216 HB2 0.09 0.17 0.15 -0.04 2.15 2.53 2fj3A13 GLN 216 HB3 0.19 0.04 0.14 -0.04 2.02 2.34 2fj3A13 GLN 216 HG2 0.20 -0.02 -0.02 -0.04 2.40 2.52 2fj3A13 GLN 216 HG3 0.25 -0.08 0.04 -0.04 2.39 2.56 2fj3A13 GLN 216 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2fj3A13 GLN 216 HE22 0.02 0.02 -0.05 -0.04 7.69 7.63 2fj3A13 TYR 217 H 0.17 0.14 -0.86 -0.55 8.29 7.18 2fj3A13 TYR 217 HA 0.11 0.04 0.54 -0.75 4.56 4.49 2fj3A13 TYR 217 HB2 -0.02 0.09 0.17 -0.04 3.06 3.26 2fj3A13 TYR 217 HB3 0.00 0.22 0.23 -0.04 2.98 3.40 2fj3A13 TYR 217 HD2 0.00 0.06 -0.19 -0.04 7.15 6.98 2fj3A13 TYR 217 HE2 -0.12 0.01 -0.10 -0.04 6.85 6.61 2fj3A13 GLN 218 H 0.20 0.54 0.01 -0.55 8.47 8.67 2fj3A13 GLN 218 HA 0.10 0.05 0.51 -0.75 4.36 4.27 2fj3A13 GLN 218 HB2 0.06 -0.01 0.07 -0.04 2.15 2.23 2fj3A13 GLN 218 HB3 0.11 -0.02 0.13 -0.04 2.02 2.20 2fj3A13 GLN 218 HG2 0.08 0.10 0.27 -0.04 2.40 2.81 2fj3A13 GLN 218 HG3 0.05 0.04 -0.04 -0.04 2.39 2.40 2fj3A13 GLN 218 HE21 0.03 0.05 0.04 -0.04 6.97 7.05 2fj3A13 GLN 218 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2fj3A13 GLN 219 H 0.07 0.43 -0.34 -0.55 8.47 8.08 2fj3A13 GLN 219 HA 0.03 0.06 0.51 -0.75 4.36 4.20 2fj3A13 GLN 219 HB2 0.04 0.08 0.09 -0.04 2.15 2.32 2fj3A13 GLN 219 HB3 0.06 0.01 0.20 -0.04 2.02 2.26 2fj3A13 GLN 219 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 2fj3A13 GLN 219 HG3 0.02 -0.07 -0.33 -0.04 2.39 1.97 2fj3A13 GLN 219 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2fj3A13 GLN 219 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.57 2fj3A13 GLU 220 H 0.04 0.78 -0.10 -0.55 8.60 8.77 2fj3A13 GLU 220 HA -0.01 -0.06 0.41 -0.75 4.29 3.87 2fj3A13 GLU 220 HB2 0.10 0.46 0.34 -0.04 2.09 2.95 2fj3A13 GLU 220 HB3 -0.08 0.28 0.15 -0.04 1.99 2.30 2fj3A13 GLU 220 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2fj3A13 GLU 220 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 2fj3A13 SER 221 H -0.11 0.62 -0.29 -0.55 8.46 8.14 2fj3A13 SER 221 HA -0.14 -0.02 0.57 -0.75 4.49 4.15 2fj3A13 SER 221 HB2 -0.18 0.11 0.20 -0.04 3.95 4.03 2fj3A13 SER 221 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 2fj3A13 GLN 222 H -0.01 0.42 -0.35 -0.55 8.47 7.98 2fj3A13 GLN 222 HA 0.06 0.08 0.62 -0.75 4.36 4.37 2fj3A13 GLN 222 HB2 0.02 -0.04 0.09 -0.04 2.15 2.19 2fj3A13 GLN 222 HB3 0.01 0.23 0.21 -0.04 2.02 2.43 2fj3A13 GLN 222 HG2 0.03 0.13 -0.13 -0.04 2.40 2.39 2fj3A13 GLN 222 HG3 0.08 -0.11 -0.18 -0.04 2.39 2.14 2fj3A13 GLN 222 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 2fj3A13 GLN 222 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 2fj3A13 ALA 223 H 0.01 0.64 0.00 -0.55 8.40 8.51 2fj3A13 ALA 223 HA 0.02 0.04 0.65 -0.75 4.34 4.30 2fj3A13 ALA 223 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 2fj3A13 ALA 224 H 0.00 0.68 -0.28 -0.55 8.40 8.25 2fj3A13 ALA 224 HA 0.01 0.01 0.45 -0.75 4.34 4.05 2fj3A13 ALA 224 HB3 -0.00 0.08 0.03 -0.04 1.41 1.48 2fj3A13 TYR 225 H 0.13 0.16 -0.99 -0.55 8.29 7.04 2fj3A13 TYR 225 HA -0.01 0.07 0.75 -0.75 4.56 4.62 2fj3A13 TYR 225 HB2 -0.01 0.06 0.13 -0.04 3.06 3.20 2fj3A13 TYR 225 HB3 -0.01 0.17 0.11 -0.04 2.98 3.21 2fj3A13 TYR 225 HD2 -0.01 0.03 0.02 -0.04 7.15 7.15 2fj3A13 TYR 225 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.81 2fj3A13 GLN 226 H 0.04 0.23 -0.29 -0.55 8.47 7.91 2fj3A13 GLN 226 HA -0.07 0.14 0.75 -0.75 4.36 4.42 2fj3A13 GLN 226 HB2 0.00 0.07 0.27 -0.04 2.15 2.45 2fj3A13 GLN 226 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2fj3A13 GLN 226 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2fj3A13 GLN 226 HG3 0.05 0.25 0.02 -0.04 2.39 2.67 2fj3A13 GLN 226 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2fj3A13 GLN 226 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2fj3A13 ARG 227 H -0.01 0.72 0.14 -0.55 8.46 8.76 2fj3A13 ARG 227 HA -0.03 0.11 0.44 -0.75 4.34 4.11 2fj3A13 ARG 227 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 2fj3A13 ARG 227 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 2fj3A13 ARG 227 HG2 -0.01 0.40 0.16 -0.04 1.67 2.18 2fj3A13 ARG 227 HG3 -0.01 -0.01 -0.19 -0.04 1.67 1.42 2fj3A13 ARG 227 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2fj3A13 ARG 227 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.07 2fj3A13 ALA 228 H -0.05 0.17 -0.98 -0.55 8.40 6.99 2fj3A13 ALA 228 HA -0.03 0.09 0.36 -0.75 4.34 4.00 2fj3A13 ALA 228 HB3 -0.04 0.08 0.03 -0.04 1.41 1.43