============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 24 0.840 19.511 16.569 -8.542 -99.200 -91.000 TYR 28 0.840 17.836 20.563 -23.147 -99.200 -91.000 PHE 30 1.000 22.077 21.763 -24.900 -99.200 -91.000 TYR 57 0.840 4.720 8.801 -3.639 -99.200 -91.000 PHE 61 1.000 6.432 19.186 -8.705 -99.200 -91.000 PHE 70 1.000 7.273 13.013 -16.286 -99.200 -91.000 HIS 75 0.900 11.865 1.501 -4.807 -99.200 -91.000 PHE 83 1.000 13.160 6.436 -4.828 -99.200 -91.000 PHE 87 1.000 10.522 9.889 -13.326 -99.200 -91.000 PHE 89 1.000 10.460 16.865 -16.244 -99.200 -91.000 TYR 93 0.840 19.306 26.460 -22.805 -99.200 -91.000 TYR 106 0.840 4.493 14.202 -1.539 -99.200 -91.000 PHE 108 1.000 0.728 3.993 -1.531 -99.200 -91.000 PHE 111 1.000 -5.908 1.265 3.762 -99.200 -91.000 HIS 114 0.900 -0.048 8.906 -1.000 -99.200 -91.000 PHE 120 1.000 16.375 17.995 -4.109 -99.200 -91.000 PHE 129 1.000 20.671 24.054 -18.773 -99.200 -91.000 HIS 131 0.900 30.198 16.975 -15.890 -99.200 -91.000 TRP 136 1.040 24.523 11.590 -2.330 -99.200 -91.000 TRP6 136 1.020 22.819 10.079 -1.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f00A1 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 3f00A1 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 3f00A1 SER 2 H 0.00 0.38 0.16 -0.55 8.46 8.46 3f00A1 SER 2 HA 0.00 0.14 0.57 -0.75 4.49 4.45 3f00A1 SER 2 HB2 0.00 -0.03 0.19 -0.04 3.95 4.07 3f00A1 SER 2 HB3 0.00 0.11 -0.16 -0.04 3.93 3.84 3f00A1 PRO 3 HA 0.00 0.12 0.43 -0.51 4.44 4.49 3f00A1 PRO 3 HB2 0.00 -0.10 0.02 -0.04 2.28 2.16 3f00A1 PRO 3 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 3f00A1 PRO 3 HG2 0.00 0.03 0.10 -0.04 2.03 2.11 3f00A1 PRO 3 HG3 0.00 0.07 0.09 -0.04 2.03 2.16 3f00A1 PRO 3 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 3f00A1 PRO 3 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 3f00A1 GLY 4 H 0.00 -0.00 -0.39 -0.55 8.43 7.49 3f00A1 GLY 4 HA2 0.00 0.07 0.22 -0.51 4.01 3.79 3f00A1 GLY 4 HA3 0.00 0.15 0.41 -0.51 4.01 4.06 3f00A1 ILE 5 H 0.00 -0.02 -0.07 -0.55 8.25 7.61 3f00A1 ILE 5 HA 0.00 0.15 0.43 -0.75 4.18 4.01 3f00A1 ILE 5 HB 0.00 -0.06 0.06 -0.04 1.89 1.86 3f00A1 ILE 5 HG12 0.00 0.06 -0.05 -0.04 1.49 1.46 3f00A1 ILE 5 HG13 0.00 -0.07 -0.15 -0.04 1.21 0.96 3f00A1 ILE 5 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 3f00A1 ILE 5 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 3f00A1 GLY 6 H 0.00 0.04 -0.02 -0.55 8.43 7.91 3f00A1 GLY 6 HA2 0.00 0.14 0.84 -0.51 4.01 4.48 3f00A1 GLY 6 HA3 0.00 0.01 0.26 -0.51 4.01 3.78 3f00A1 GLY 7 H 0.00 0.07 0.04 -0.55 8.43 8.00 3f00A1 GLY 7 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3f00A1 GLY 7 HA3 0.00 0.16 0.41 -0.51 4.01 4.07 3f00A1 GLY 8 H 0.00 0.11 0.08 -0.55 8.43 8.08 3f00A1 GLY 8 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 3f00A1 GLY 8 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 3f00A1 GLY 9 H 0.00 0.10 0.19 -0.55 8.43 8.17 3f00A1 GLY 9 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 3f00A1 GLY 9 HA3 0.00 0.13 0.89 -0.51 4.01 4.52 3f00A1 GLY 10 H -0.00 0.08 0.09 -0.55 8.43 8.06 3f00A1 GLY 10 HA2 0.00 0.13 0.35 -0.51 4.01 3.98 3f00A1 GLY 10 HA3 0.00 0.14 0.38 -0.51 4.01 4.02 3f00A1 GLY 11 H 0.00 0.22 0.01 -0.55 8.43 8.11 3f00A1 GLY 11 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 3f00A1 GLY 11 HA3 0.00 0.13 0.28 -0.51 4.01 3.92 3f00A1 ILE 12 H 0.00 0.04 -0.14 -0.55 8.25 7.60 3f00A1 ILE 12 HA 0.00 0.15 0.45 -0.75 4.18 4.03 3f00A1 ILE 12 HB -0.00 -0.08 0.07 -0.04 1.89 1.83 3f00A1 ILE 12 HG12 0.00 -0.08 0.01 -0.04 1.49 1.39 3f00A1 ILE 12 HG13 -0.00 0.04 0.01 -0.04 1.21 1.22 3f00A1 ILE 12 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 3f00A1 ILE 12 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 3f00A1 LEU 13 H -0.00 -0.10 -0.24 -0.55 8.37 7.48 3f00A1 LEU 13 HA -0.00 0.10 0.37 -0.75 4.35 4.06 3f00A1 LEU 13 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 3f00A1 LEU 13 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 3f00A1 LEU 13 HG -0.00 -0.16 0.07 -0.04 1.64 1.51 3f00A1 LEU 13 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 3f00A1 LEU 13 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 3f00A1 ASP 14 H 0.00 0.36 -0.27 -0.55 8.40 7.94 3f00A1 ASP 14 HA 0.00 0.03 0.39 -0.75 4.63 4.30 3f00A1 ASP 14 HB2 0.00 0.01 0.10 -0.04 2.71 2.77 3f00A1 ASP 14 HB3 0.00 0.07 0.05 -0.04 2.70 2.78 3f00A1 SER 15 H 0.00 0.28 -0.50 -0.55 8.46 7.70 3f00A1 SER 15 HA 0.00 0.06 0.44 -0.75 4.49 4.23 3f00A1 SER 15 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 3f00A1 SER 15 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 3f00A1 VAL 17 HA 0.00 -0.10 0.19 -0.75 4.13 3.48 3f00A1 VAL 17 HB -0.00 -0.07 0.12 -0.04 2.12 2.13 3f00A1 VAL 17 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 3f00A1 VAL 17 HG23 0.00 -0.01 0.13 -0.04 0.95 1.03 3f00A1 GLU 140 H 0.00 0.04 0.10 -0.55 8.60 8.19 3f00A1 GLU 140 HA 0.00 0.06 0.49 -0.75 4.29 4.09 3f00A1 GLU 140 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 3f00A1 GLU 140 HB3 0.01 0.01 -0.03 -0.04 1.99 1.93 3f00A1 GLU 140 HG2 0.00 0.00 0.04 -0.04 2.34 2.35 3f00A1 GLU 140 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 3f00A1 LYS 141 H 0.00 0.12 0.14 -0.55 8.42 8.13 3f00A1 LYS 141 HA -0.00 0.11 0.62 -0.75 4.32 4.29 3f00A1 LYS 141 HB2 -0.00 -0.02 0.27 -0.04 1.87 2.09 3f00A1 LYS 141 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.88 3f00A1 LYS 141 HG2 -0.01 0.11 0.02 -0.04 1.46 1.54 3f00A1 LYS 141 HG3 -0.00 -0.01 0.14 -0.04 1.46 1.54 3f00A1 LYS 141 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 3f00A1 LYS 141 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 3f00A1 LYS 141 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 3f00A1 LYS 141 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 3f00A1 LEU 142 H 0.01 0.46 0.17 -0.55 8.37 8.47 3f00A1 LEU 142 HA 0.02 0.17 0.90 -0.75 4.35 4.69 3f00A1 LEU 142 HB2 0.02 0.19 -0.00 -0.04 1.64 1.81 3f00A1 LEU 142 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 3f00A1 LEU 142 HG 0.01 -0.08 -0.33 -0.04 1.64 1.21 3f00A1 LEU 142 HD13 0.01 0.06 -0.07 -0.04 0.93 0.88 3f00A1 LEU 142 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 3f00A1 GLY 143 H 0.02 -0.03 -0.09 -0.55 8.43 7.78 3f00A1 GLY 143 HA2 0.03 0.10 0.29 -0.51 4.01 3.91 3f00A1 GLY 143 HA3 0.06 0.08 0.49 -0.51 4.01 4.14 3f00A1 LYS 144 H 0.14 0.51 0.33 -0.55 8.42 8.84 3f00A1 LYS 144 HA 0.14 0.24 0.99 -0.75 4.32 4.94 3f00A1 LYS 144 HB2 0.33 0.00 -0.20 -0.04 1.87 1.96 3f00A1 LYS 144 HB3 0.06 0.00 -0.29 -0.04 1.79 1.52 3f00A1 LYS 144 HG2 -0.03 0.06 -0.06 -0.04 1.46 1.39 3f00A1 LYS 144 HG3 0.16 -0.07 -0.15 -0.04 1.46 1.36 3f00A1 LYS 144 HD2 -0.43 0.00 -0.17 -0.04 1.69 1.05 3f00A1 LYS 144 HD3 -0.22 0.00 -0.16 -0.04 1.68 1.26 3f00A1 LYS 144 HE2 -0.43 -0.01 -0.13 -0.04 2.99 2.39 3f00A1 LYS 144 HE3 -1.40 -0.03 -0.13 -0.04 2.99 1.39 3f00A1 LEU 145 H 0.21 0.66 0.31 -0.55 8.37 9.00 3f00A1 LEU 145 HA 0.27 0.22 1.16 -0.75 4.35 5.25 3f00A1 LEU 145 HB2 0.27 -0.00 -0.10 -0.04 1.64 1.77 3f00A1 LEU 145 HB3 0.44 0.01 0.04 -0.04 1.64 2.09 3f00A1 LEU 145 HG 0.20 0.06 -0.27 -0.04 1.64 1.59 3f00A1 LEU 145 HD13 0.19 0.02 -0.17 -0.04 0.93 0.93 3f00A1 LEU 145 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 3f00A1 GLN 146 H -0.25 0.79 0.41 -0.55 8.47 8.88 3f00A1 GLN 146 HA -0.54 0.34 1.07 -0.75 4.36 4.47 3f00A1 GLN 146 HB2 -3.03 -0.01 0.02 -0.04 2.15 -0.92 3f00A1 GLN 146 HB3 -0.82 -0.14 0.17 -0.04 2.02 1.19 3f00A1 GLN 146 HG2 -0.59 0.05 -0.15 -0.04 2.40 1.68 3f00A1 GLN 146 HG3 -1.28 -0.02 -0.23 -0.04 2.39 0.82 3f00A1 GLN 146 HE21 -0.07 -0.00 -0.10 -0.04 6.97 6.76 3f00A1 GLN 146 HE22 -0.36 0.00 -0.15 -0.04 7.69 7.13 3f00A1 TYR 147 H -0.29 0.59 0.38 -0.55 8.29 8.42 3f00A1 TYR 147 HA -0.05 0.12 0.99 -0.75 4.56 4.86 3f00A1 TYR 147 HB2 0.04 0.12 0.16 -0.04 3.06 3.35 3f00A1 TYR 147 HB3 0.09 -0.06 -0.16 -0.04 2.98 2.80 3f00A1 TYR 147 HD2 0.08 0.09 -0.18 -0.04 7.15 7.09 3f00A1 TYR 147 HE2 0.03 -0.01 -0.21 -0.04 6.85 6.62 3f00A1 SER 148 H 0.10 0.56 0.44 -0.55 8.46 9.02 3f00A1 SER 148 HA -0.24 0.34 1.02 -0.75 4.49 4.86 3f00A1 SER 148 HB2 -0.06 0.05 0.13 -0.04 3.95 4.02 3f00A1 SER 148 HB3 -0.12 -0.02 0.01 -0.04 3.93 3.76 3f00A1 LEU 149 H -0.02 0.64 0.41 -0.55 8.37 8.85 3f00A1 LEU 149 HA 0.10 0.30 1.06 -0.75 4.35 5.06 3f00A1 LEU 149 HB2 0.27 0.02 -0.29 -0.04 1.64 1.60 3f00A1 LEU 149 HB3 0.08 -0.05 0.07 -0.04 1.64 1.70 3f00A1 LEU 149 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 3f00A1 LEU 149 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.84 3f00A1 LEU 149 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.54 3f00A1 ASP 150 H 0.06 0.63 0.34 -0.55 8.40 8.89 3f00A1 ASP 150 HA 0.06 0.15 0.66 -0.75 4.63 4.75 3f00A1 ASP 150 HB2 -0.00 0.01 -0.19 -0.04 2.71 2.49 3f00A1 ASP 150 HB3 0.00 -0.06 0.00 -0.04 2.70 2.61 3f00A1 TYR 151 H 0.22 0.27 0.15 -0.55 8.29 8.38 3f00A1 TYR 151 HA 0.00 0.15 1.07 -0.75 4.56 5.03 3f00A1 TYR 151 HB2 0.35 0.01 0.05 -0.04 3.06 3.43 3f00A1 TYR 151 HB3 -0.14 0.04 0.12 -0.04 2.98 2.95 3f00A1 TYR 151 HD2 -0.97 -0.05 -0.26 -0.04 7.15 5.83 3f00A1 TYR 151 HE2 -0.15 0.07 -0.16 -0.04 6.85 6.56 3f00A1 ASP 152 H -0.64 0.84 0.34 -0.55 8.40 8.39 3f00A1 ASP 152 HA -0.07 0.10 0.70 -0.75 4.63 4.61 3f00A1 ASP 152 HB2 -0.14 0.09 0.06 -0.04 2.71 2.68 3f00A1 ASP 152 HB3 -0.29 0.09 0.26 -0.04 2.70 2.72 3f00A1 PHE 153 H 0.23 0.33 0.16 -0.55 8.34 8.50 3f00A1 PHE 153 HA 0.26 0.07 0.46 -0.75 4.62 4.66 3f00A1 PHE 153 HB2 0.08 0.03 0.11 -0.04 3.15 3.32 3f00A1 PHE 153 HB3 0.08 0.03 0.08 -0.04 3.06 3.21 3f00A1 PHE 153 HD2 0.10 0.02 0.06 -0.04 7.28 7.42 3f00A1 PHE 153 HE2 -0.26 0.09 0.01 -0.04 7.38 7.19 3f00A1 PHE 153 HZ -0.45 -0.01 -0.02 -0.04 7.32 6.80 3f00A1 GLN 154 H 0.09 0.03 -0.21 -0.55 8.47 7.84 3f00A1 GLN 154 HA 0.08 0.15 0.51 -0.75 4.36 4.34 3f00A1 GLN 154 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 3f00A1 GLN 154 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 3f00A1 GLN 154 HG2 0.02 0.05 -0.24 -0.04 2.40 2.19 3f00A1 GLN 154 HG3 0.03 0.02 0.02 -0.04 2.39 2.41 3f00A1 GLN 154 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3f00A1 GLN 154 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.54 3f00A1 ASN 155 H -0.02 0.01 -0.15 -0.55 8.53 7.82 3f00A1 ASN 155 HA 0.01 0.23 0.75 -0.75 4.76 4.99 3f00A1 ASN 155 HB2 -0.06 -0.04 -0.04 -0.04 2.88 2.70 3f00A1 ASN 155 HB3 -0.03 0.04 0.00 -0.04 2.79 2.77 3f00A1 ASN 155 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 3f00A1 ASN 155 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 3f00A1 ASN 156 H -0.04 0.14 -0.22 -0.55 8.53 7.86 3f00A1 ASN 156 HA 0.06 -0.02 0.32 -0.75 4.76 4.37 3f00A1 ASN 156 HB2 0.07 0.21 -0.03 -0.04 2.88 3.09 3f00A1 ASN 156 HB3 0.17 -0.15 0.09 -0.04 2.79 2.87 3f00A1 ASN 156 HD21 0.21 0.12 0.03 -0.04 7.03 7.34 3f00A1 ASN 156 HD22 0.31 -0.12 0.06 -0.04 7.74 7.95 3f00A1 GLN 157 H -0.63 0.33 0.17 -0.55 8.47 7.80 3f00A1 GLN 157 HA -0.04 0.14 0.81 -0.75 4.36 4.51 3f00A1 GLN 157 HB2 -0.03 0.01 -0.19 -0.04 2.15 1.91 3f00A1 GLN 157 HB3 -0.04 0.13 -0.29 -0.04 2.02 1.79 3f00A1 GLN 157 HG2 -0.17 -0.14 -0.18 -0.04 2.40 1.87 3f00A1 GLN 157 HG3 -0.13 -0.03 -0.26 -0.04 2.39 1.93 3f00A1 GLN 157 HE21 -0.05 0.03 -0.10 -0.04 6.97 6.81 3f00A1 GLN 157 HE22 -0.07 -0.07 -0.11 -0.04 7.69 7.40 3f00A1 LEU 158 H 0.12 0.69 0.37 -0.55 8.37 9.00 3f00A1 LEU 158 HA 0.02 0.09 0.90 -0.75 4.35 4.60 3f00A1 LEU 158 HB2 0.35 0.02 0.06 -0.04 1.64 2.03 3f00A1 LEU 158 HB3 0.29 -0.03 0.19 -0.04 1.64 2.05 3f00A1 LEU 158 HG 0.20 0.04 -0.35 -0.04 1.64 1.49 3f00A1 LEU 158 HD13 0.23 0.01 -0.12 -0.04 0.93 1.00 3f00A1 LEU 158 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 3f00A1 LEU 159 H 0.03 0.73 0.43 -0.55 8.37 9.01 3f00A1 LEU 159 HA 0.05 0.25 0.98 -0.75 4.35 4.88 3f00A1 LEU 159 HB2 0.00 -0.02 0.18 -0.04 1.64 1.76 3f00A1 LEU 159 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 3f00A1 LEU 159 HG -0.08 0.01 -0.06 -0.04 1.64 1.47 3f00A1 LEU 159 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3f00A1 LEU 159 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 3f00A1 VAL 160 H 0.12 0.74 0.35 -0.55 8.24 8.90 3f00A1 VAL 160 HA 0.15 0.29 1.15 -0.75 4.13 4.97 3f00A1 VAL 160 HB 0.35 -0.07 0.08 -0.04 2.12 2.45 3f00A1 VAL 160 HG13 0.19 0.01 -0.20 -0.04 0.97 0.93 3f00A1 VAL 160 HG23 0.27 -0.00 -0.25 -0.04 0.95 0.93 3f00A1 GLY 161 H 0.11 0.70 0.27 -0.55 8.43 8.96 3f00A1 GLY 161 HA2 0.01 0.28 1.00 -0.51 4.01 4.78 3f00A1 GLY 161 HA3 0.02 -0.04 0.31 -0.51 4.01 3.80 3f00A1 ILE 162 H 0.06 0.75 0.24 -0.55 8.25 8.76 3f00A1 ILE 162 HA 0.12 0.13 0.83 -0.75 4.18 4.51 3f00A1 ILE 162 HB 0.14 -0.03 0.14 -0.04 1.89 2.11 3f00A1 ILE 162 HG12 0.37 0.01 -0.20 -0.04 1.49 1.63 3f00A1 ILE 162 HG13 0.22 0.01 -0.15 -0.04 1.21 1.25 3f00A1 ILE 162 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.61 3f00A1 ILE 162 HD13 0.08 0.03 -0.21 -0.04 0.88 0.74 3f00A1 ILE 163 H 0.05 0.59 0.29 -0.55 8.25 8.63 3f00A1 ILE 163 HA 0.04 0.01 0.57 -0.75 4.18 4.04 3f00A1 ILE 163 HB -0.17 0.11 0.06 -0.04 1.89 1.85 3f00A1 ILE 163 HG12 -0.05 -0.02 -0.18 -0.04 1.49 1.20 3f00A1 ILE 163 HG13 -0.03 0.01 -0.28 -0.04 1.21 0.87 3f00A1 ILE 163 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.68 3f00A1 ILE 163 HD13 -0.16 -0.00 -0.28 -0.04 0.88 0.40 3f00A1 GLN 164 H -0.01 0.43 0.35 -0.55 8.47 8.70 3f00A1 GLN 164 HA 0.07 0.04 0.72 -0.75 4.36 4.44 3f00A1 GLN 164 HB2 0.04 0.25 0.14 -0.04 2.15 2.54 3f00A1 GLN 164 HB3 -0.01 0.02 -0.14 -0.04 2.02 1.85 3f00A1 GLN 164 HG2 -0.22 -0.13 -0.09 -0.04 2.40 1.92 3f00A1 GLN 164 HG3 -0.02 -0.00 -0.26 -0.04 2.39 2.07 3f00A1 GLN 164 HE21 0.21 0.01 -0.09 -0.04 6.97 7.07 3f00A1 GLN 164 HE22 -0.04 -0.05 -0.10 -0.04 7.69 7.45 3f00A1 ALA 165 H 0.06 0.70 0.30 -0.55 8.40 8.92 3f00A1 ALA 165 HA 0.37 0.23 1.11 -0.75 4.34 5.29 3f00A1 ALA 165 HB3 0.28 -0.01 0.03 -0.04 1.41 1.66 3f00A1 ALA 166 H 0.28 0.58 0.38 -0.55 8.40 9.10 3f00A1 ALA 166 HA 0.09 0.14 0.98 -0.75 4.34 4.80 3f00A1 ALA 166 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.29 3f00A1 GLU 167 H 0.02 0.14 0.18 -0.55 8.60 8.39 3f00A1 GLU 167 HA 0.00 0.03 0.34 -0.75 4.29 3.90 3f00A1 GLU 167 HB2 -0.02 0.00 -0.09 -0.04 2.09 1.94 3f00A1 GLU 167 HB3 -0.02 0.00 0.15 -0.04 1.99 2.08 3f00A1 GLU 167 HG2 -0.04 0.00 0.02 -0.04 2.34 2.28 3f00A1 GLU 167 HG3 -0.08 0.00 -0.17 -0.04 2.34 2.05 3f00A1 LEU 168 H 0.05 0.37 -0.10 -0.55 8.37 8.15 3f00A1 LEU 168 HA 0.05 0.21 0.37 -0.75 4.35 4.22 3f00A1 LEU 168 HB2 0.06 -0.15 0.09 -0.04 1.64 1.60 3f00A1 LEU 168 HB3 0.06 0.06 0.02 -0.04 1.64 1.74 3f00A1 LEU 168 HG 0.10 0.02 -0.14 -0.04 1.64 1.58 3f00A1 LEU 168 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 3f00A1 LEU 168 HD23 0.11 0.00 -0.04 -0.04 0.89 0.92 3f00A1 PRO 169 HA 0.02 0.02 0.47 -0.51 4.44 4.45 3f00A1 PRO 169 HB2 0.02 0.09 -0.03 -0.04 2.28 2.32 3f00A1 PRO 169 HB3 0.02 0.12 0.14 -0.04 2.02 2.26 3f00A1 PRO 169 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 3f00A1 PRO 169 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 3f00A1 PRO 169 HD2 0.04 0.01 0.15 -0.04 3.68 3.84 3f00A1 PRO 169 HD3 0.03 0.21 0.03 -0.04 3.65 3.88 3f00A1 ALA 170 H 0.02 0.06 0.14 -0.55 8.40 8.07 3f00A1 ALA 170 HA 0.03 0.04 0.47 -0.75 4.34 4.12 3f00A1 ALA 170 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 3f00A1 LEU 171 H 0.03 0.53 0.03 -0.55 8.37 8.41 3f00A1 LEU 171 HA 0.03 0.05 0.32 -0.75 4.35 4.00 3f00A1 LEU 171 HB2 0.03 0.17 -0.32 -0.04 1.64 1.48 3f00A1 LEU 171 HB3 0.03 -0.08 -0.12 -0.04 1.64 1.44 3f00A1 LEU 171 HG 0.04 -0.02 -0.46 -0.04 1.64 1.16 3f00A1 LEU 171 HD13 0.05 0.00 -0.18 -0.04 0.93 0.75 3f00A1 LEU 171 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.75 3f00A1 ASP 172 H 0.02 0.11 0.08 -0.55 8.40 8.06 3f00A1 ASP 172 HA 0.02 0.07 0.30 -0.75 4.63 4.26 3f00A1 ASP 172 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3f00A1 ASP 172 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 3f00A1 MET 173 H 0.02 0.07 -0.32 -0.55 8.47 7.69 3f00A1 MET 173 HA 0.01 0.18 0.97 -0.75 4.52 4.93 3f00A1 MET 173 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 3f00A1 MET 173 HB3 0.01 -0.01 0.15 -0.04 2.03 2.14 3f00A1 MET 173 HG2 0.01 0.06 -0.09 -0.04 2.63 2.58 3f00A1 MET 173 HG3 0.01 -0.09 -0.18 -0.04 2.56 2.26 3f00A1 MET 173 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 3f00A1 GLY 174 H 0.02 0.38 -0.20 -0.55 8.43 8.08 3f00A1 GLY 174 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 3f00A1 GLY 174 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 3f00A1 GLY 175 H 0.02 0.05 0.11 -0.55 8.43 8.07 3f00A1 GLY 175 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 3f00A1 GLY 175 HA3 0.03 0.27 0.86 -0.51 4.01 4.66 3f00A1 THR 176 H 0.04 0.17 0.16 -0.55 8.28 8.10 3f00A1 THR 176 HA 0.04 0.18 0.83 -0.75 4.39 4.69 3f00A1 THR 176 HB 0.05 -0.01 -0.21 -0.04 4.32 4.10 3f00A1 THR 176 HG23 0.03 0.00 -0.16 -0.04 1.22 1.06 3f00A1 SER 177 H 0.06 0.16 0.01 -0.55 8.46 8.14 3f00A1 SER 177 HA 0.08 0.16 0.60 -0.75 4.49 4.58 3f00A1 SER 177 HB2 0.10 -0.08 0.06 -0.04 3.95 3.99 3f00A1 SER 177 HB3 0.07 0.00 -0.01 -0.04 3.93 3.95 3f00A1 ASP 178 H 0.14 0.14 0.09 -0.55 8.40 8.23 3f00A1 ASP 178 HA 0.15 0.25 0.92 -0.75 4.63 5.20 3f00A1 ASP 178 HB2 0.25 0.08 0.28 -0.04 2.71 3.28 3f00A1 ASP 178 HB3 0.20 -0.01 0.05 -0.04 2.70 2.90 3f00A1 PRO 179 HA 0.23 0.39 0.65 -0.51 4.44 5.20 3f00A1 PRO 179 HB2 0.38 -0.02 -0.05 -0.04 2.28 2.55 3f00A1 PRO 179 HB3 0.18 0.00 0.05 -0.04 2.02 2.21 3f00A1 PRO 179 HG2 0.18 -0.06 0.09 -0.04 2.03 2.20 3f00A1 PRO 179 HG3 0.12 0.08 0.02 -0.04 2.03 2.21 3f00A1 PRO 179 HD2 0.15 0.38 0.20 -0.04 3.68 4.37 3f00A1 PRO 179 HD3 0.13 0.03 -0.28 -0.04 3.65 3.48 3f00A1 TYR 180 H 0.09 0.54 0.44 -0.55 8.29 8.81 3f00A1 TYR 180 HA 0.28 0.17 0.40 -0.75 4.56 4.66 3f00A1 TYR 180 HB2 0.12 0.13 -0.09 -0.04 3.06 3.18 3f00A1 TYR 180 HB3 0.17 -0.01 -0.09 -0.04 2.98 3.00 3f00A1 TYR 180 HD2 0.13 0.06 -0.20 -0.04 7.15 7.10 3f00A1 TYR 180 HE2 0.05 -0.02 -0.23 -0.04 6.85 6.61 3f00A1 VAL 181 H 0.01 0.16 0.16 -0.55 8.24 8.02 3f00A1 VAL 181 HA -0.09 0.35 1.15 -0.75 4.13 4.78 3f00A1 VAL 181 HB -0.24 -0.08 0.01 -0.04 2.12 1.77 3f00A1 VAL 181 HG13 -0.11 0.03 -0.23 -0.04 0.97 0.62 3f00A1 VAL 181 HG23 -0.63 -0.00 -0.23 -0.04 0.95 0.05 3f00A1 LYS 182 H 0.08 0.70 0.39 -0.55 8.42 9.04 3f00A1 LYS 182 HA 0.10 0.30 1.02 -0.75 4.32 5.00 3f00A1 LYS 182 HB2 0.32 -0.05 0.12 -0.04 1.87 2.22 3f00A1 LYS 182 HB3 0.22 0.02 0.00 -0.04 1.79 1.99 3f00A1 LYS 182 HG2 0.17 0.05 -0.06 -0.04 1.46 1.58 3f00A1 LYS 182 HG3 0.11 -0.03 -0.07 -0.04 1.46 1.43 3f00A1 LYS 182 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.59 3f00A1 LYS 182 HD3 -0.08 0.01 -0.06 -0.04 1.68 1.51 3f00A1 LYS 182 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.82 3f00A1 LYS 182 HE3 -0.85 -0.02 -0.10 -0.04 2.99 1.98 3f00A1 VAL 183 H 0.09 0.71 0.26 -0.55 8.24 8.75 3f00A1 VAL 183 HA -0.12 0.39 1.03 -0.75 4.13 4.68 3f00A1 VAL 183 HB -0.17 -0.07 0.00 -0.04 2.12 1.84 3f00A1 VAL 183 HG13 0.16 -0.00 -0.14 -0.04 0.97 0.94 3f00A1 VAL 183 HG23 -0.11 0.01 -0.37 -0.04 0.95 0.43 3f00A1 PHE 184 H -0.42 0.55 0.36 -0.55 8.34 8.28 3f00A1 PHE 184 HA 0.24 0.05 0.60 -0.75 4.62 4.76 3f00A1 PHE 184 HB2 -0.03 0.10 0.03 -0.04 3.15 3.20 3f00A1 PHE 184 HB3 -0.04 0.03 -0.11 -0.04 3.06 2.90 3f00A1 PHE 184 HD2 -0.04 0.02 -0.48 -0.04 7.28 6.73 3f00A1 PHE 184 HE2 -0.02 -0.00 -0.20 -0.04 7.38 7.11 3f00A1 PHE 184 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.10 3f00A1 LEU 185 H 0.14 0.20 0.15 -0.55 8.37 8.30 3f00A1 LEU 185 HA -0.22 0.30 1.15 -0.75 4.35 4.83 3f00A1 LEU 185 HB2 -0.07 -0.05 0.09 -0.04 1.64 1.56 3f00A1 LEU 185 HB3 -0.12 0.07 -0.04 -0.04 1.64 1.51 3f00A1 LEU 185 HG -1.01 -0.06 -0.18 -0.04 1.64 0.35 3f00A1 LEU 185 HD13 -0.18 -0.00 -0.08 -0.04 0.93 0.62 3f00A1 LEU 185 HD23 -0.32 0.02 -0.18 -0.04 0.89 0.37 3f00A1 LEU 186 H -0.08 0.80 0.42 -0.55 8.37 8.96 3f00A1 LEU 186 HA 0.05 0.24 0.80 -0.75 4.35 4.69 3f00A1 LEU 186 HB2 -0.03 -0.03 0.14 -0.04 1.64 1.69 3f00A1 LEU 186 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 3f00A1 LEU 186 HG 0.06 -0.01 -0.14 -0.04 1.64 1.52 3f00A1 LEU 186 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3f00A1 LEU 186 HD23 0.17 0.05 -0.07 -0.04 0.89 1.00 3f00A1 PRO 187 HA 0.02 0.09 0.35 -0.51 4.44 4.38 3f00A1 PRO 187 HB2 -0.00 0.02 0.10 -0.04 2.28 2.36 3f00A1 PRO 187 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 3f00A1 PRO 187 HG2 -0.01 -0.01 -0.08 -0.04 2.03 1.90 3f00A1 PRO 187 HG3 -0.01 0.05 0.04 -0.04 2.03 2.08 3f00A1 PRO 187 HD2 -0.01 0.04 0.13 -0.04 3.68 3.79 3f00A1 PRO 187 HD3 -0.02 0.24 0.32 -0.04 3.65 4.15 3f00A1 ASP 188 H 0.01 0.04 -0.34 -0.55 8.40 7.56 3f00A1 ASP 188 HA 0.01 -0.04 0.37 -0.75 4.63 4.21 3f00A1 ASP 188 HB2 0.04 0.30 0.08 -0.04 2.71 3.09 3f00A1 ASP 188 HB3 0.02 -0.15 0.06 -0.04 2.70 2.59 3f00A1 LYS 189 H -0.01 0.05 0.19 -0.55 8.42 8.10 3f00A1 LYS 189 HA -0.03 0.24 0.74 -0.75 4.32 4.51 3f00A1 LYS 189 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.82 3f00A1 LYS 189 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.87 3f00A1 LYS 189 HG2 -0.02 0.08 0.01 -0.04 1.46 1.48 3f00A1 LYS 189 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3f00A1 LYS 189 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3f00A1 LYS 189 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3f00A1 LYS 189 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3f00A1 LYS 189 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 3f00A1 LYS 190 H -0.01 -0.04 -0.17 -0.55 8.42 7.64 3f00A1 LYS 190 HA -0.05 0.04 0.43 -0.75 4.32 3.99 3f00A1 LYS 190 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 3f00A1 LYS 190 HB3 -0.08 0.10 0.04 -0.04 1.79 1.81 3f00A1 LYS 190 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 3f00A1 LYS 190 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.36 3f00A1 LYS 190 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 3f00A1 LYS 190 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 3f00A1 LYS 190 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 3f00A1 LYS 190 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 3f00A1 LYS 191 H -0.10 0.04 0.15 -0.55 8.42 7.95 3f00A1 LYS 191 HA -0.14 0.04 0.44 -0.75 4.32 3.90 3f00A1 LYS 191 HB2 -0.14 -0.04 0.11 -0.04 1.87 1.76 3f00A1 LYS 191 HB3 -0.12 0.10 0.04 -0.04 1.79 1.77 3f00A1 LYS 191 HG2 -0.08 0.03 0.07 -0.04 1.46 1.44 3f00A1 LYS 191 HG3 -0.08 -0.06 0.12 -0.04 1.46 1.41 3f00A1 LYS 191 HD2 -0.05 -0.02 0.05 -0.04 1.69 1.62 3f00A1 LYS 191 HD3 -0.06 0.03 0.03 -0.04 1.68 1.64 3f00A1 LYS 191 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 3f00A1 LYS 191 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 3f00A1 LYS 192 H -0.18 0.06 0.17 -0.55 8.42 7.90 3f00A1 LYS 192 HA -0.10 0.06 0.50 -0.75 4.32 4.02 3f00A1 LYS 192 HB2 -0.13 0.00 0.02 -0.04 1.87 1.72 3f00A1 LYS 192 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 3f00A1 LYS 192 HG2 -0.77 0.00 -0.05 -0.04 1.46 0.59 3f00A1 LYS 192 HG3 -0.34 -0.03 0.08 -0.04 1.46 1.13 3f00A1 LYS 192 HD2 -0.29 -0.03 -0.04 -0.04 1.69 1.30 3f00A1 LYS 192 HD3 -0.68 0.00 -0.10 -0.04 1.68 0.86 3f00A1 LYS 192 HE2 -0.40 0.00 -0.04 -0.04 2.99 2.51 3f00A1 LYS 192 HE3 -0.41 -0.03 -0.06 -0.04 2.99 2.45 3f00A1 PHE 193 H -0.09 0.49 0.39 -0.55 8.34 8.58 3f00A1 PHE 193 HA -0.13 0.11 0.76 -0.75 4.62 4.60 3f00A1 PHE 193 HB2 -0.65 0.01 0.12 -0.04 3.15 2.58 3f00A1 PHE 193 HB3 -0.93 -0.01 0.06 -0.04 3.06 2.13 3f00A1 PHE 193 HD2 -0.25 0.01 0.01 -0.04 7.28 7.01 3f00A1 PHE 193 HE2 -0.85 -0.03 -0.03 -0.04 7.38 6.42 3f00A1 PHE 193 HZ -0.24 0.04 0.10 -0.04 7.32 7.18 3f00A1 GLU 194 H 0.09 0.25 0.20 -0.55 8.60 8.58 3f00A1 GLU 194 HA 0.04 0.30 1.00 -0.75 4.29 4.87 3f00A1 GLU 194 HB2 0.07 -0.06 0.01 -0.04 2.09 2.07 3f00A1 GLU 194 HB3 0.16 0.11 -0.02 -0.04 1.99 2.19 3f00A1 GLU 194 HG2 0.16 0.01 -0.08 -0.04 2.34 2.39 3f00A1 GLU 194 HG3 0.04 0.02 -0.42 -0.04 2.34 1.94 3f00A1 THR 195 H 0.14 0.45 0.28 -0.55 8.28 8.60 3f00A1 THR 195 HA 0.38 0.06 0.64 -0.75 4.39 4.72 3f00A1 THR 195 HB 0.27 0.03 0.16 -0.04 4.32 4.74 3f00A1 THR 195 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 3f00A1 LYS 196 H 0.22 0.09 0.15 -0.55 8.42 8.33 3f00A1 LYS 196 HA 0.03 0.06 0.53 -0.75 4.32 4.18 3f00A1 LYS 196 HB2 0.14 0.02 0.05 -0.04 1.87 2.04 3f00A1 LYS 196 HB3 -0.05 0.07 0.06 -0.04 1.79 1.84 3f00A1 LYS 196 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 3f00A1 LYS 196 HG3 0.08 -0.04 0.10 -0.04 1.46 1.56 3f00A1 LYS 196 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 3f00A1 LYS 196 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 3f00A1 LYS 196 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.91 3f00A1 LYS 196 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 3f00A1 VAL 197 H -0.10 0.07 0.14 -0.55 8.24 7.80 3f00A1 VAL 197 HA 0.25 0.24 0.65 -0.75 4.13 4.52 3f00A1 VAL 197 HB -0.31 -0.06 0.08 -0.04 2.12 1.78 3f00A1 VAL 197 HG13 -0.07 0.01 -0.32 -0.04 0.97 0.54 3f00A1 VAL 197 HG23 -0.52 -0.00 -0.05 -0.04 0.95 0.33 3f00A1 HIS 198 H 0.38 0.76 0.14 -0.55 8.41 9.14 3f00A1 HIS 198 HA 0.02 0.08 0.85 -0.75 4.63 4.83 3f00A1 HIS 198 HB2 0.02 0.06 0.12 -0.04 3.26 3.42 3f00A1 HIS 198 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.05 3f00A1 HIS 198 HD2 0.33 0.21 -0.31 -0.04 6.97 7.16 3f00A1 HIS 198 HE1 -0.04 0.07 0.08 -0.04 7.75 7.81 3f00A1 ARG 199 H -0.01 0.14 0.05 -0.55 8.46 8.09 3f00A1 ARG 199 HA 0.09 0.04 0.52 -0.75 4.34 4.23 3f00A1 ARG 199 HB2 0.00 0.01 0.09 -0.04 1.90 1.95 3f00A1 ARG 199 HB3 0.04 0.01 0.00 -0.04 1.80 1.82 3f00A1 ARG 199 HG2 0.06 0.00 -0.05 -0.04 1.67 1.63 3f00A1 ARG 199 HG3 -0.04 0.00 -0.19 -0.04 1.67 1.40 3f00A1 ARG 199 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.13 3f00A1 ARG 199 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 3f00A1 LYS 200 H 0.08 0.11 0.13 -0.55 8.42 8.19 3f00A1 LYS 200 HA 0.06 0.11 0.21 -0.75 4.32 3.95 3f00A1 LYS 200 HB2 0.04 0.08 -0.11 -0.04 1.87 1.84 3f00A1 LYS 200 HB3 0.04 -0.07 0.12 -0.04 1.79 1.85 3f00A1 LYS 200 HG2 0.06 0.09 0.01 -0.04 1.46 1.58 3f00A1 LYS 200 HG3 0.05 -0.08 -0.10 -0.04 1.46 1.29 3f00A1 LYS 200 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 3f00A1 LYS 200 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 3f00A1 LYS 200 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.97 3f00A1 LYS 200 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 3f00A1 THR 201 H 0.07 0.59 0.05 -0.55 8.28 8.44 3f00A1 THR 201 HA 0.03 0.06 0.59 -0.75 4.39 4.32 3f00A1 THR 201 HB 0.03 0.19 -0.14 -0.04 4.32 4.37 3f00A1 THR 201 HG23 0.04 0.02 -0.27 -0.04 1.22 0.97 3f00A1 LEU 202 H 0.03 0.17 0.09 -0.55 8.37 8.11 3f00A1 LEU 202 HA 0.05 0.20 0.73 -0.75 4.35 4.58 3f00A1 LEU 202 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 3f00A1 LEU 202 HB3 0.03 0.15 0.11 -0.04 1.64 1.89 3f00A1 LEU 202 HG 0.03 -0.11 -0.10 -0.04 1.64 1.42 3f00A1 LEU 202 HD13 0.02 0.05 -0.08 -0.04 0.93 0.88 3f00A1 LEU 202 HD23 0.05 0.05 -0.24 -0.04 0.89 0.70 3f00A1 ASN 203 H 0.01 0.03 -0.25 -0.55 8.53 7.78 3f00A1 ASN 203 HA 0.04 0.28 0.73 -0.75 4.76 5.06 3f00A1 ASN 203 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 3f00A1 ASN 203 HB3 0.02 0.07 0.20 -0.04 2.79 3.04 3f00A1 ASN 203 HD21 0.01 0.04 -0.07 -0.04 7.03 6.96 3f00A1 ASN 203 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.58 3f00A1 PRO 204 HA -0.24 0.07 0.45 -0.51 4.44 4.21 3f00A1 PRO 204 HB2 -1.40 0.04 -0.21 -0.04 2.28 0.68 3f00A1 PRO 204 HB3 -0.30 0.10 -0.03 -0.04 2.02 1.74 3f00A1 PRO 204 HG2 -0.25 -0.13 0.01 -0.04 2.03 1.62 3f00A1 PRO 204 HG3 0.01 0.09 -0.08 -0.04 2.03 2.00 3f00A1 PRO 204 HD2 0.03 0.15 -0.25 -0.04 3.68 3.57 3f00A1 PRO 204 HD3 0.00 0.13 -0.40 -0.04 3.65 3.34 3f00A1 VAL 205 H -0.33 0.21 0.17 -0.55 8.24 7.74 3f00A1 VAL 205 HA -0.21 0.12 1.05 -0.75 4.13 4.34 3f00A1 VAL 205 HB -0.09 -0.01 0.19 -0.04 2.12 2.17 3f00A1 VAL 205 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3f00A1 VAL 205 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 3f00A1 PHE 206 H -0.10 0.33 0.11 -0.55 8.34 8.13 3f00A1 PHE 206 HA -0.13 0.13 0.70 -0.75 4.62 4.56 3f00A1 PHE 206 HB2 0.00 0.12 -0.14 -0.04 3.15 3.09 3f00A1 PHE 206 HB3 0.06 -0.07 -0.04 -0.04 3.06 2.97 3f00A1 PHE 206 HD2 0.04 0.00 -0.24 -0.04 7.28 7.05 3f00A1 PHE 206 HE2 0.11 0.11 -0.19 -0.04 7.38 7.36 3f00A1 PHE 206 HZ 0.06 -0.00 -0.28 -0.04 7.32 7.06 3f00A1 ASN 207 H 0.10 0.41 0.32 -0.55 8.53 8.82 3f00A1 ASN 207 HA 0.02 -0.04 0.37 -0.75 4.76 4.35 3f00A1 ASN 207 HB2 0.03 0.09 -0.30 -0.04 2.88 2.65 3f00A1 ASN 207 HB3 0.00 -0.04 0.21 -0.04 2.79 2.93 3f00A1 ASN 207 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 3f00A1 ASN 207 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 3f00A1 GLU 208 H 0.04 0.51 0.08 -0.55 8.60 8.69 3f00A1 GLU 208 HA -0.14 0.21 1.00 -0.75 4.29 4.60 3f00A1 GLU 208 HB2 -0.04 -0.07 0.01 -0.04 2.09 1.95 3f00A1 GLU 208 HB3 -0.49 0.02 0.01 -0.04 1.99 1.49 3f00A1 GLU 208 HG2 -0.02 0.09 -0.04 -0.04 2.34 2.33 3f00A1 GLU 208 HG3 0.14 0.19 -0.30 -0.04 2.34 2.32 3f00A1 GLN 209 H -0.38 0.24 0.19 -0.55 8.47 7.98 3f00A1 GLN 209 HA -0.21 0.31 1.16 -0.75 4.36 4.86 3f00A1 GLN 209 HB2 -0.13 -0.02 -0.09 -0.04 2.15 1.87 3f00A1 GLN 209 HB3 -0.19 -0.02 0.06 -0.04 2.02 1.83 3f00A1 GLN 209 HG2 -0.16 0.02 -0.42 -0.04 2.40 1.79 3f00A1 GLN 209 HG3 -0.08 0.00 -0.12 -0.04 2.39 2.16 3f00A1 GLN 209 HE21 -0.08 -0.02 -0.11 -0.04 6.97 6.72 3f00A1 GLN 209 HE22 -0.12 -0.00 -0.20 -0.04 7.69 7.33 3f00A1 PHE 210 H -0.06 0.76 0.39 -0.55 8.34 8.88 3f00A1 PHE 210 HA -0.46 0.17 0.93 -0.75 4.62 4.50 3f00A1 PHE 210 HB2 -0.17 -0.02 0.03 -0.04 3.15 2.95 3f00A1 PHE 210 HB3 -0.99 0.02 0.02 -0.04 3.06 2.06 3f00A1 PHE 210 HD2 -0.44 0.02 -0.07 -0.04 7.28 6.74 3f00A1 PHE 210 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.18 3f00A1 PHE 210 HZ 0.00 0.01 -0.36 -0.04 7.32 6.94 3f00A1 THR 211 H -0.49 0.23 0.16 -0.55 8.28 7.63 3f00A1 THR 211 HA -0.04 0.32 1.09 -0.75 4.39 5.00 3f00A1 THR 211 HB -0.13 -0.01 0.08 -0.04 4.32 4.22 3f00A1 THR 211 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 3f00A1 PHE 212 H 0.24 0.79 0.29 -0.55 8.34 9.11 3f00A1 PHE 212 HA 0.20 0.17 0.93 -0.75 4.62 5.17 3f00A1 PHE 212 HB2 0.12 -0.06 0.18 -0.04 3.15 3.35 3f00A1 PHE 212 HB3 0.12 0.02 -0.04 -0.04 3.06 3.13 3f00A1 PHE 212 HD2 0.13 0.05 -0.11 -0.04 7.28 7.31 3f00A1 PHE 212 HE2 0.10 -0.00 -0.12 -0.04 7.38 7.32 3f00A1 PHE 212 HZ 0.21 0.03 -0.35 -0.04 7.32 7.17 3f00A1 LYS 213 H 0.15 0.21 0.05 -0.55 8.42 8.28 3f00A1 LYS 213 HA 0.08 0.14 0.63 -0.75 4.32 4.41 3f00A1 LYS 213 HB2 0.08 -0.03 0.24 -0.04 1.87 2.12 3f00A1 LYS 213 HB3 0.06 0.06 0.11 -0.04 1.79 1.98 3f00A1 LYS 213 HG2 0.03 0.04 -0.05 -0.04 1.46 1.43 3f00A1 LYS 213 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 3f00A1 LYS 213 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 3f00A1 LYS 213 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 3f00A1 LYS 213 HE2 0.04 0.01 0.02 -0.04 2.99 3.03 3f00A1 LYS 213 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 3f00A1 VAL 214 H 0.17 0.34 0.24 -0.55 8.24 8.44 3f00A1 VAL 214 HA 0.10 0.19 0.84 -0.75 4.13 4.51 3f00A1 VAL 214 HB 0.17 -0.06 -0.05 -0.04 2.12 2.14 3f00A1 VAL 214 HG13 0.03 0.05 -0.23 -0.04 0.97 0.79 3f00A1 VAL 214 HG23 0.15 -0.03 -0.36 -0.04 0.95 0.67 3f00A1 PRO 215 HA 0.19 0.11 0.48 -0.51 4.44 4.71 3f00A1 PRO 215 HB2 0.04 -0.13 0.01 -0.04 2.28 2.16 3f00A1 PRO 215 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 3f00A1 PRO 215 HG2 0.04 0.04 0.06 -0.04 2.03 2.14 3f00A1 PRO 215 HG3 0.07 0.12 0.05 -0.04 2.03 2.23 3f00A1 PRO 215 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 3f00A1 PRO 215 HD3 0.07 0.24 0.13 -0.04 3.65 4.05 3f00A1 TYR 216 H 0.16 0.17 0.15 -0.55 8.29 8.22 3f00A1 TYR 216 HA -0.48 0.12 0.27 -0.75 4.56 3.72 3f00A1 TYR 216 HB2 -0.74 0.03 0.08 -0.04 3.06 2.40 3f00A1 TYR 216 HB3 -0.11 -0.01 0.11 -0.04 2.98 2.93 3f00A1 TYR 216 HD2 -0.67 -0.01 -0.13 -0.04 7.15 6.30 3f00A1 TYR 216 HE2 -1.28 0.04 -0.05 -0.04 6.85 5.52 3f00A1 SER 217 H 0.04 0.09 -0.22 -0.55 8.46 7.82 3f00A1 SER 217 HA -0.16 0.08 0.33 -0.75 4.49 3.99 3f00A1 SER 217 HB2 -0.01 0.05 0.05 -0.04 3.95 3.99 3f00A1 SER 217 HB3 0.05 -0.00 0.08 -0.04 3.93 4.01 3f00A1 GLU 218 H -0.11 0.35 -0.50 -0.55 8.60 7.80 3f00A1 GLU 218 HA -0.08 0.13 0.62 -0.75 4.29 4.21 3f00A1 GLU 218 HB2 -0.02 0.11 -0.01 -0.04 2.09 2.13 3f00A1 GLU 218 HB3 -0.03 -0.01 0.08 -0.04 1.99 2.00 3f00A1 GLU 218 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.24 3f00A1 GLU 218 HG3 -0.01 -0.11 -0.08 -0.04 2.34 2.10 3f00A1 LEU 219 H -0.33 0.48 -0.28 -0.55 8.37 7.70 3f00A1 LEU 219 HA -0.09 0.09 0.44 -0.75 4.35 4.04 3f00A1 LEU 219 HB2 -0.18 0.06 -0.05 -0.04 1.64 1.43 3f00A1 LEU 219 HB3 -0.46 0.09 0.06 -0.04 1.64 1.28 3f00A1 LEU 219 HG 0.08 -0.01 -0.09 -0.04 1.64 1.58 3f00A1 LEU 219 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3f00A1 LEU 219 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.97 3f00A1 GLY 220 H -0.34 0.22 -0.13 -0.55 8.43 7.63 3f00A1 GLY 220 HA2 -0.08 0.04 0.19 -0.51 4.01 3.65 3f00A1 GLY 220 HA3 -0.14 0.06 0.24 -0.51 4.01 3.66 3f00A1 GLY 221 H -0.07 0.14 -0.34 -0.55 8.43 7.61 3f00A1 GLY 221 HA2 -0.02 0.10 0.59 -0.51 4.01 4.17 3f00A1 GLY 221 HA3 -0.03 -0.02 0.29 -0.51 4.01 3.74 3f00A1 LYS 222 H -0.04 0.47 -0.22 -0.55 8.42 8.08 3f00A1 LYS 222 HA -0.04 0.26 0.82 -0.75 4.32 4.61 3f00A1 LYS 222 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.83 3f00A1 LYS 222 HB3 -0.07 0.00 0.12 -0.04 1.79 1.79 3f00A1 LYS 222 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 3f00A1 LYS 222 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 3f00A1 LYS 222 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 3f00A1 LYS 222 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 3f00A1 LYS 222 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.88 3f00A1 LYS 222 HE3 -0.03 0.19 0.02 -0.04 2.99 3.13 3f00A1 THR 223 H -0.07 0.59 0.36 -0.55 8.28 8.61 3f00A1 THR 223 HA -0.08 0.10 1.00 -0.75 4.39 4.66 3f00A1 THR 223 HB -0.07 -0.05 0.06 -0.04 4.32 4.23 3f00A1 THR 223 HG23 -0.09 0.00 -0.33 -0.04 1.22 0.76 3f00A1 LEU 224 H -0.15 0.66 0.24 -0.55 8.37 8.57 3f00A1 LEU 224 HA -0.33 0.19 0.87 -0.75 4.35 4.33 3f00A1 LEU 224 HB2 -0.22 -0.03 0.05 -0.04 1.64 1.40 3f00A1 LEU 224 HB3 -0.21 0.00 0.16 -0.04 1.64 1.56 3f00A1 LEU 224 HG -0.33 0.02 -0.31 -0.04 1.64 0.97 3f00A1 LEU 224 HD13 -0.32 0.04 -0.08 -0.04 0.93 0.53 3f00A1 LEU 224 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 3f00A1 VAL 225 H -0.62 0.72 0.41 -0.55 8.24 8.20 3f00A1 VAL 225 HA -0.48 0.25 1.16 -0.75 4.13 4.30 3f00A1 VAL 225 HB -1.79 -0.04 0.02 -0.04 2.12 0.27 3f00A1 VAL 225 HG13 -0.27 0.01 -0.18 -0.04 0.97 0.49 3f00A1 VAL 225 HG23 -0.28 0.00 -0.20 -0.04 0.95 0.43 3f00A1 MET 226 H -0.70 0.60 0.31 -0.55 8.47 8.13 3f00A1 MET 226 HA -0.32 0.34 0.98 -0.75 4.52 4.76 3f00A1 MET 226 HB2 -1.18 -0.01 0.06 -0.04 2.15 0.98 3f00A1 MET 226 HB3 -0.36 -0.02 -0.05 -0.04 2.03 1.55 3f00A1 MET 226 HG2 -0.22 0.00 -0.07 -0.04 2.63 2.31 3f00A1 MET 226 HG3 -0.42 -0.01 -0.42 -0.04 2.56 1.67 3f00A1 MET 226 HE3 -0.94 0.00 -0.21 -0.04 2.10 0.91 3f00A1 ALA 227 H -0.08 0.62 0.30 -0.55 8.40 8.70 3f00A1 ALA 227 HA -0.13 0.23 1.15 -0.75 4.34 4.84 3f00A1 ALA 227 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 3f00A1 VAL 228 H -0.12 0.77 0.41 -0.55 8.24 8.75 3f00A1 VAL 228 HA -0.08 0.23 1.01 -0.75 4.13 4.54 3f00A1 VAL 228 HB -0.01 -0.04 0.19 -0.04 2.12 2.22 3f00A1 VAL 228 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 3f00A1 VAL 228 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 3f00A1 TYR 229 H -0.22 0.64 0.42 -0.55 8.29 8.58 3f00A1 TYR 229 HA -0.08 0.14 0.99 -0.75 4.56 4.86 3f00A1 TYR 229 HB2 -1.14 -0.02 -0.04 -0.04 3.06 1.82 3f00A1 TYR 229 HB3 -0.08 0.02 -0.17 -0.04 2.98 2.71 3f00A1 TYR 229 HD2 -0.10 0.09 -0.36 -0.04 7.15 6.73 3f00A1 TYR 229 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 3f00A1 ASP 230 H 0.17 0.71 0.12 -0.55 8.40 8.86 3f00A1 ASP 230 HA 0.17 0.06 0.61 -0.75 4.63 4.72 3f00A1 ASP 230 HB2 0.08 0.04 -0.05 -0.04 2.71 2.74 3f00A1 ASP 230 HB3 0.10 -0.02 0.16 -0.04 2.70 2.91 3f00A1 PHE 231 H 0.38 0.73 0.18 -0.55 8.34 9.07 3f00A1 PHE 231 HA -0.47 0.01 0.40 -0.75 4.62 3.80 3f00A1 PHE 231 HB2 -0.02 0.03 0.04 -0.04 3.15 3.16 3f00A1 PHE 231 HB3 0.00 0.01 0.12 -0.04 3.06 3.15 3f00A1 PHE 231 HD2 -0.30 -0.01 -0.15 -0.04 7.28 6.78 3f00A1 PHE 231 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.14 3f00A1 PHE 231 HZ -0.12 0.00 -0.09 -0.04 7.32 7.08 3f00A1 ASP 232 H -1.27 0.29 0.19 -0.55 8.40 7.06 3f00A1 ASP 232 HA -0.38 0.07 0.55 -0.75 4.63 4.12 3f00A1 ASP 232 HB2 -0.07 0.12 -0.10 -0.04 2.71 2.62 3f00A1 ASP 232 HB3 -0.06 0.14 -0.02 -0.04 2.70 2.73 3f00A1 ARG 233 H -0.44 0.16 0.11 -0.55 8.46 7.74 3f00A1 ARG 233 HA -0.52 0.15 0.44 -0.75 4.34 3.66 3f00A1 ARG 233 HB2 -0.28 -0.00 0.08 -0.04 1.90 1.66 3f00A1 ARG 233 HB3 -1.35 -0.00 0.07 -0.04 1.80 0.47 3f00A1 ARG 233 HG2 -0.88 0.02 -0.04 -0.04 1.67 0.72 3f00A1 ARG 233 HG3 -0.26 0.02 0.10 -0.04 1.67 1.49 3f00A1 ARG 233 HD2 -0.25 -0.00 -0.01 -0.04 3.22 2.92 3f00A1 ARG 233 HD3 -0.10 0.01 0.00 -0.04 3.22 3.09 3f00A1 PHE 234 H -0.17 -0.00 -0.20 -0.55 8.34 7.41 3f00A1 PHE 234 HA -0.02 0.27 0.85 -0.75 4.62 4.96 3f00A1 PHE 234 HB2 -0.01 -0.00 -0.01 -0.04 3.15 3.09 3f00A1 PHE 234 HB3 -0.01 0.02 0.11 -0.04 3.06 3.15 3f00A1 PHE 234 HD2 -0.00 0.03 -0.04 -0.04 7.28 7.23 3f00A1 PHE 234 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 3f00A1 PHE 234 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 3f00A1 SER 235 H -0.00 0.26 -0.15 -0.55 8.46 8.02 3f00A1 SER 235 HA 0.04 0.13 0.63 -0.75 4.49 4.53 3f00A1 SER 235 HB2 0.06 -0.01 -0.08 -0.04 3.95 3.88 3f00A1 SER 235 HB3 0.05 -0.00 0.08 -0.04 3.93 4.02 3f00A1 LYS 236 H 0.02 0.08 0.09 -0.55 8.42 8.05 3f00A1 LYS 236 HA -0.08 0.03 0.39 -0.75 4.32 3.91 3f00A1 LYS 236 HB2 -0.00 0.05 0.03 -0.04 1.87 1.90 3f00A1 LYS 236 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 3f00A1 LYS 236 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 3f00A1 LYS 236 HG3 0.06 0.01 -0.40 -0.04 1.46 1.09 3f00A1 LYS 236 HD2 0.04 -0.02 -0.09 -0.04 1.69 1.58 3f00A1 LYS 236 HD3 0.05 0.07 -0.12 -0.04 1.68 1.64 3f00A1 LYS 236 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3f00A1 LYS 236 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3f00A1 HIS 237 H -0.14 0.07 0.16 -0.55 8.41 7.95 3f00A1 HIS 237 HA 0.04 0.16 0.66 -0.75 4.63 4.74 3f00A1 HIS 237 HB2 0.11 -0.06 0.04 -0.04 3.26 3.31 3f00A1 HIS 237 HB3 0.25 0.09 -0.12 -0.04 3.20 3.38 3f00A1 HIS 237 HD2 -0.18 0.27 0.05 -0.04 6.97 7.06 3f00A1 HIS 237 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.78 3f00A1 ASP 238 H 0.16 0.20 0.19 -0.55 8.40 8.40 3f00A1 ASP 238 HA 0.12 0.04 0.51 -0.75 4.63 4.55 3f00A1 ASP 238 HB2 0.08 -0.06 0.08 -0.04 2.71 2.76 3f00A1 ASP 238 HB3 0.05 0.16 0.00 -0.04 2.70 2.87 3f00A1 ILE 239 H 0.04 0.09 0.16 -0.55 8.25 7.99 3f00A1 ILE 239 HA -0.51 0.06 0.67 -0.75 4.18 3.65 3f00A1 ILE 239 HB -0.26 -0.06 0.06 -0.04 1.89 1.59 3f00A1 ILE 239 HG12 -0.22 0.28 -0.14 -0.04 1.49 1.38 3f00A1 ILE 239 HG13 -0.26 -0.01 -0.24 -0.04 1.21 0.66 3f00A1 ILE 239 HG23 -0.05 -0.04 -0.01 -0.04 0.93 0.78 3f00A1 ILE 239 HD13 -0.91 -0.00 -0.10 -0.04 0.88 -0.18 3f00A1 ILE 240 H -0.23 0.70 0.40 -0.55 8.25 8.58 3f00A1 ILE 240 HA -0.03 0.12 0.86 -0.75 4.18 4.37 3f00A1 ILE 240 HB -0.03 -0.00 0.08 -0.04 1.89 1.89 3f00A1 ILE 240 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 3f00A1 ILE 240 HG13 0.00 -0.06 -0.29 -0.04 1.21 0.83 3f00A1 ILE 240 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 3f00A1 ILE 240 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.68 3f00A1 GLY 241 H -0.12 0.31 0.34 -0.55 8.43 8.42 3f00A1 GLY 241 HA2 -0.05 0.21 0.26 -0.51 4.01 3.92 3f00A1 GLY 241 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 3f00A1 GLU 242 H 0.03 0.61 0.36 -0.55 8.60 9.05 3f00A1 GLU 242 HA -0.04 0.17 1.00 -0.75 4.29 4.67 3f00A1 GLU 242 HB2 -0.12 0.00 0.13 -0.04 2.09 2.06 3f00A1 GLU 242 HB3 -0.09 0.00 -0.20 -0.04 1.99 1.65 3f00A1 GLU 242 HG2 -0.01 0.00 -0.33 -0.04 2.34 1.95 3f00A1 GLU 242 HG3 -0.03 -0.06 -0.14 -0.04 2.34 2.08 3f00A1 PHE 243 H -0.39 0.59 0.42 -0.55 8.34 8.41 3f00A1 PHE 243 HA -0.05 0.09 0.36 -0.75 4.62 4.27 3f00A1 PHE 243 HB2 -0.03 -0.01 0.19 -0.04 3.15 3.25 3f00A1 PHE 243 HB3 -0.02 0.20 0.13 -0.04 3.06 3.33 3f00A1 PHE 243 HD2 -0.06 0.03 -0.34 -0.04 7.28 6.88 3f00A1 PHE 243 HE2 -0.25 -0.03 -0.16 -0.04 7.38 6.89 3f00A1 PHE 243 HZ -0.15 -0.03 -0.15 -0.04 7.32 6.95 3f00A1 LYS 244 H 0.13 0.23 0.20 -0.55 8.42 8.41 3f00A1 LYS 244 HA -0.23 0.30 1.14 -0.75 4.32 4.78 3f00A1 LYS 244 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 3f00A1 LYS 244 HB3 -0.09 -0.01 -0.07 -0.04 1.79 1.59 3f00A1 LYS 244 HG2 -0.14 0.05 -0.22 -0.04 1.46 1.11 3f00A1 LYS 244 HG3 -0.05 -0.07 -0.28 -0.04 1.46 1.01 3f00A1 LYS 244 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.55 3f00A1 LYS 244 HD3 -0.05 -0.01 -0.12 -0.04 1.68 1.46 3f00A1 LYS 244 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 3f00A1 LYS 244 HE3 -0.00 -0.00 -0.09 -0.04 2.99 2.86 3f00A1 VAL 245 H -0.15 0.77 0.23 -0.55 8.24 8.54 3f00A1 VAL 245 HA 0.02 0.23 0.88 -0.75 4.13 4.50 3f00A1 VAL 245 HB -0.13 -0.07 0.13 -0.04 2.12 2.00 3f00A1 VAL 245 HG13 0.03 0.00 -0.17 -0.04 0.97 0.80 3f00A1 VAL 245 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.64 3f00A1 PRO 246 HA -0.03 0.11 0.72 -0.51 4.44 4.72 3f00A1 PRO 246 HB2 0.01 -0.07 0.05 -0.04 2.28 2.23 3f00A1 PRO 246 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 3f00A1 PRO 246 HG2 0.01 0.06 0.03 -0.04 2.03 2.09 3f00A1 PRO 246 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 3f00A1 PRO 246 HD2 0.02 0.10 0.16 -0.04 3.68 3.91 3f00A1 PRO 246 HD3 0.01 0.25 -0.13 -0.04 3.65 3.73 3f00A1 MET 247 H -0.01 0.74 0.40 -0.55 8.47 9.04 3f00A1 MET 247 HA 0.02 -0.00 0.39 -0.75 4.52 4.17 3f00A1 MET 247 HB2 0.03 0.21 0.12 -0.04 2.15 2.47 3f00A1 MET 247 HB3 0.20 -0.13 -0.08 -0.04 2.03 1.97 3f00A1 MET 247 HG2 -0.04 -0.00 -0.11 -0.04 2.63 2.44 3f00A1 MET 247 HG3 -0.00 0.05 -0.01 -0.04 2.56 2.55 3f00A1 MET 247 HE3 -0.06 0.01 -0.11 -0.04 2.10 1.90 3f00A1 ASN 248 H 0.04 0.14 -0.20 -0.55 8.53 7.96 3f00A1 ASN 248 HA 0.14 0.09 0.49 -0.75 4.76 4.72 3f00A1 ASN 248 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 3f00A1 ASN 248 HB3 0.03 0.27 0.17 -0.04 2.79 3.21 3f00A1 ASN 248 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 3f00A1 ASN 248 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 3f00A1 THR 249 H 0.04 0.34 -0.46 -0.55 8.28 7.64 3f00A1 THR 249 HA 0.06 0.23 0.92 -0.75 4.39 4.84 3f00A1 THR 249 HB 0.03 -0.03 0.16 -0.04 4.32 4.43 3f00A1 THR 249 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 3f00A1 VAL 250 H 0.02 0.36 -0.16 -0.55 8.24 7.91 3f00A1 VAL 250 HA -0.07 0.09 0.63 -0.75 4.13 4.03 3f00A1 VAL 250 HB -0.53 0.12 0.08 -0.04 2.12 1.75 3f00A1 VAL 250 HG13 -0.46 -0.05 -0.32 -0.04 0.97 0.10 3f00A1 VAL 250 HG23 -0.09 0.03 -0.08 -0.04 0.95 0.77 3f00A1 ASP 251 H -0.05 0.19 0.11 -0.55 8.40 8.09 3f00A1 ASP 251 HA 0.09 0.10 0.71 -0.75 4.63 4.78 3f00A1 ASP 251 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 3f00A1 ASP 251 HB3 0.03 0.04 0.20 -0.04 2.70 2.93 3f00A1 PHE 252 H 0.37 0.27 0.11 -0.55 8.34 8.53 3f00A1 PHE 252 HA 0.17 0.11 0.43 -0.75 4.62 4.57 3f00A1 PHE 252 HB2 0.17 0.01 0.07 -0.04 3.15 3.36 3f00A1 PHE 252 HB3 0.35 -0.03 0.10 -0.04 3.06 3.44 3f00A1 PHE 252 HD2 0.16 -0.02 0.04 -0.04 7.28 7.43 3f00A1 PHE 252 HE2 0.10 0.07 -0.01 -0.04 7.38 7.50 3f00A1 PHE 252 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 3f00A1 GLY 253 H 0.19 0.04 -0.32 -0.55 8.43 7.79 3f00A1 GLY 253 HA2 0.16 0.10 0.51 -0.51 4.01 4.27 3f00A1 GLY 253 HA3 0.12 -0.01 0.28 -0.51 4.01 3.89 3f00A1 HIS 254 H 0.17 0.38 -0.26 -0.55 8.41 8.16 3f00A1 HIS 254 HA 0.05 0.10 0.79 -0.75 4.63 4.83 3f00A1 HIS 254 HB2 0.03 0.00 -0.22 -0.04 3.26 3.03 3f00A1 HIS 254 HB3 0.02 0.00 -0.06 -0.04 3.20 3.11 3f00A1 HIS 254 HD2 0.02 -0.00 0.05 -0.04 6.97 6.99 3f00A1 HIS 254 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.72 3f00A1 VAL 255 H -0.63 0.08 0.14 -0.55 8.24 7.27 3f00A1 VAL 255 HA -0.04 0.15 0.69 -0.75 4.13 4.18 3f00A1 VAL 255 HB -0.24 -0.04 0.11 -0.04 2.12 1.91 3f00A1 VAL 255 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.75 3f00A1 VAL 255 HG23 -0.13 -0.01 0.04 -0.04 0.95 0.81 3f00A1 THR 256 H -0.01 0.61 0.47 -0.55 8.28 8.80 3f00A1 THR 256 HA 0.03 0.13 0.85 -0.75 4.39 4.65 3f00A1 THR 256 HB -0.01 -0.06 0.21 -0.04 4.32 4.42 3f00A1 THR 256 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 3f00A1 GLU 257 H -0.08 0.30 0.16 -0.55 8.60 8.43 3f00A1 GLU 257 HA -0.36 0.31 0.84 -0.75 4.29 4.33 3f00A1 GLU 257 HB2 -0.11 0.00 -0.05 -0.04 2.09 1.88 3f00A1 GLU 257 HB3 -0.08 0.00 0.05 -0.04 1.99 1.92 3f00A1 GLU 257 HG2 -0.19 0.00 -0.26 -0.04 2.34 1.85 3f00A1 GLU 257 HG3 -0.23 0.07 -0.05 -0.04 2.34 2.08 3f00A1 GLU 258 H -0.59 0.55 0.34 -0.55 8.60 8.35 3f00A1 GLU 258 HA -0.10 0.08 0.58 -0.75 4.29 4.09 3f00A1 GLU 258 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 3f00A1 GLU 258 HB3 -0.09 0.06 -0.07 -0.04 1.99 1.85 3f00A1 GLU 258 HG2 -0.33 -0.08 -0.19 -0.04 2.34 1.70 3f00A1 GLU 258 HG3 -0.09 -0.01 -0.30 -0.04 2.34 1.90 3f00A1 TRP 259 H 0.21 0.16 0.18 -0.55 7.97 7.97 3f00A1 TRP 259 HA -0.01 0.23 0.85 -0.75 4.62 4.93 3f00A1 TRP 259 HB2 -0.04 -0.01 0.12 -0.04 3.23 3.25 3f00A1 TRP 259 HB3 -0.03 0.02 -0.13 -0.04 3.23 3.05 3f00A1 TRP 259 HD1 -0.03 -0.00 -0.03 -0.04 7.22 7.12 3f00A1 TRP 259 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.07 3f00A1 TRP 259 HE3 0.01 -0.00 -0.45 -0.04 7.59 7.11 3f00A1 TRP 259 HZ2 0.00 0.00 -0.12 -0.04 7.44 7.29 3f00A1 TRP 259 HZ3 0.04 0.06 -0.30 -0.04 7.13 6.89 3f00A1 TRP 259 HH2 0.02 0.04 -0.28 -0.04 7.19 6.92 3f00A1 ARG 260 H 0.08 0.67 0.28 -0.55 8.46 8.94 3f00A1 ARG 260 HA -0.11 0.15 0.91 -0.75 4.34 4.53 3f00A1 ARG 260 HB2 -1.30 -0.01 0.05 -0.04 1.90 0.60 3f00A1 ARG 260 HB3 -1.04 0.10 -0.07 -0.04 1.80 0.75 3f00A1 ARG 260 HG2 -0.04 -0.06 -0.50 -0.04 1.67 1.03 3f00A1 ARG 260 HG3 -0.35 -0.02 -0.14 -0.04 1.67 1.12 3f00A1 ARG 260 HD2 -0.12 0.03 0.11 -0.04 3.22 3.20 3f00A1 ARG 260 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.09 3f00A1 ASP 261 H -0.07 0.14 0.11 -0.55 8.40 8.03 3f00A1 ASP 261 HA 0.02 0.11 0.60 -0.75 4.63 4.60 3f00A1 ASP 261 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 3f00A1 ASP 261 HB3 -0.00 0.16 0.02 -0.04 2.70 2.84 3f00A1 LEU 262 H 0.06 0.64 0.26 -0.55 8.37 8.78 3f00A1 LEU 262 HA 0.17 0.03 0.37 -0.75 4.35 4.17 3f00A1 LEU 262 HB2 0.06 0.11 -0.14 -0.04 1.64 1.63 3f00A1 LEU 262 HB3 0.07 -0.14 -0.16 -0.04 1.64 1.37 3f00A1 LEU 262 HG 0.14 -0.02 -0.34 -0.04 1.64 1.38 3f00A1 LEU 262 HD13 0.09 0.05 -0.15 -0.04 0.93 0.87 3f00A1 LEU 262 HD23 0.27 -0.01 -0.28 -0.04 0.89 0.83 3f00A1 GLN 263 H 0.10 0.58 0.40 -0.55 8.47 9.01 3f00A1 GLN 263 HA 0.03 0.12 0.87 -0.75 4.36 4.62 3f00A1 GLN 263 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 3f00A1 GLN 263 HB3 0.03 -0.03 0.13 -0.04 2.02 2.10 3f00A1 GLN 263 HG2 0.03 0.00 0.07 -0.04 2.40 2.46 3f00A1 GLN 263 HG3 0.03 0.00 -0.09 -0.04 2.39 2.30 3f00A1 GLN 263 HE21 0.13 -0.19 0.15 -0.04 6.97 7.02 3f00A1 GLN 263 HE22 0.02 0.17 0.10 -0.04 7.69 7.94 3f00A1 SER 264 H 0.01 0.09 0.19 -0.55 8.46 8.21 3f00A1 SER 264 HA -0.00 0.12 0.36 -0.75 4.49 4.21 3f00A1 SER 264 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 3f00A1 SER 264 HB3 0.00 -0.02 0.01 -0.04 3.93 3.89 3f00A1 ALA 265 H -0.02 0.22 0.04 -0.55 8.40 8.10 3f00A1 ALA 265 HA -0.00 0.03 0.13 -0.75 4.34 3.74 3f00A1 ALA 265 HB3 0.00 0.04 0.14 -0.04 1.41 1.55