============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 4 1.040 -11.907 -3.353 -13.683 -99.200 -91.000 TRP6 4 1.020 -12.512 -1.069 -13.281 -99.200 -91.000 TYR 11 0.840 -3.865 5.637 -18.535 -99.200 -91.000 TYR 16 0.840 3.099 13.455 -15.826 -99.200 -91.000 HIS 22 0.900 6.355 15.892 -16.109 -99.200 -91.000 PHE 29 1.000 2.124 5.233 -13.769 -99.200 -91.000 PHE 33 1.000 -2.406 1.024 -17.603 -99.200 -91.000 TRP 36 1.040 -0.676 -6.286 -15.428 -99.200 -91.000 TRP6 36 1.020 -0.772 -8.532 -14.590 -99.200 -91.000 PHE 44 1.000 -5.592 -1.394 -19.311 -99.200 -91.000 HIS 48 0.900 -5.290 14.636 -24.774 -99.200 -91.000 PHE 58 1.000 3.981 9.571 -8.116 -99.200 -91.000 HIS 63 0.900 -3.170 9.071 1.062 -99.200 -91.000 PHE 66 1.000 -10.180 2.864 8.231 -99.200 -91.000 TYR 67 0.840 -7.294 1.741 5.056 -99.200 -91.000 PHE 69 1.000 1.101 6.409 1.848 -99.200 -91.000 HIS 78 0.900 -3.785 3.935 -1.224 -99.200 -91.000 PHE 80 1.000 -9.507 2.648 -1.323 -99.200 -91.000 TYR 86 0.840 -16.413 7.467 -1.897 -99.200 -91.000 HIS 91 0.900 -4.571 7.597 -3.459 -99.200 -91.000 PHE 92 1.000 1.697 4.468 -7.823 -99.200 -91.000 TRP 98 1.040 7.846 6.916 -6.019 -99.200 -91.000 TRP6 98 1.020 7.042 4.679 -5.720 -99.200 -91.000 TYR 105 0.840 10.926 0.321 -1.515 -99.200 -91.000 PHE 108 1.000 6.866 -2.975 -15.225 -99.200 -91.000 HIS 113 0.900 1.925 -6.187 -5.262 -99.200 -91.000 PHE 115 1.000 -2.104 -0.113 -13.011 -99.200 -91.000 HIS 117 0.900 -2.704 -7.113 -4.782 -99.200 -91.000 HIS 123 0.900 -1.273 -9.814 -1.588 -99.200 -91.000 PHE 132 1.000 7.204 -13.758 -3.506 -99.200 -91.000 TYR 135 0.840 10.758 -3.450 -4.797 -99.200 -91.000 TYR 137 0.840 15.809 -4.090 -10.576 -99.200 -91.000 HIS 142 0.900 14.534 -8.660 -23.374 -99.200 -91.000 PHE 143 1.000 8.362 -10.253 -14.792 -99.200 -91.000 TYR 157 0.840 -9.880 -9.357 -16.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fm1A13 THR 7 H -0.05 0.14 0.05 -0.55 8.28 7.88 1fm1A13 THR 7 HA -0.05 -0.06 0.20 -0.75 4.39 3.72 1fm1A13 THR 7 HB -0.04 -0.08 0.14 -0.04 4.32 4.31 1fm1A13 THR 7 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1fm1A13 LEU 8 H -0.06 0.09 0.13 -0.55 8.37 7.98 1fm1A13 LEU 8 HA -0.10 0.07 0.68 -0.75 4.35 4.25 1fm1A13 LEU 8 HB2 -0.06 0.02 0.19 -0.04 1.64 1.74 1fm1A13 LEU 8 HB3 -0.11 0.04 0.05 -0.04 1.64 1.57 1fm1A13 LEU 8 HG -0.06 -0.09 0.03 -0.04 1.64 1.48 1fm1A13 LEU 8 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 1fm1A13 LEU 8 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1fm1A13 LYS 9 H -0.13 0.21 0.22 -0.55 8.42 8.17 1fm1A13 LYS 9 HA -0.03 0.16 0.50 -0.75 4.32 4.19 1fm1A13 LYS 9 HB2 -0.38 0.00 0.02 -0.04 1.87 1.47 1fm1A13 LYS 9 HB3 -0.34 0.12 -0.17 -0.04 1.79 1.35 1fm1A13 LYS 9 HG2 -0.13 -0.00 -0.21 -0.04 1.46 1.08 1fm1A13 LYS 9 HG3 -0.10 0.00 -0.20 -0.04 1.46 1.12 1fm1A13 LYS 9 HD2 -0.21 0.06 -0.07 -0.04 1.69 1.42 1fm1A13 LYS 9 HD3 -0.23 0.00 -0.13 -0.04 1.68 1.29 1fm1A13 LYS 9 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1fm1A13 LYS 9 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 1fm1A13 TRP 10 H 0.48 0.16 0.13 -0.55 7.97 8.19 1fm1A13 TRP 10 HA 0.03 0.03 0.54 -0.75 4.62 4.47 1fm1A13 TRP 10 HB2 0.17 0.07 0.15 -0.04 3.23 3.58 1fm1A13 TRP 10 HB3 0.06 -0.06 0.15 -0.04 3.23 3.33 1fm1A13 TRP 10 HD1 0.23 0.03 0.08 -0.04 7.22 7.52 1fm1A13 TRP 10 HE1 0.11 0.17 -0.02 -0.04 10.20 10.42 1fm1A13 TRP 10 HE3 0.04 -0.05 0.08 -0.04 7.59 7.61 1fm1A13 TRP 10 HZ2 0.10 0.00 -0.00 -0.04 7.44 7.50 1fm1A13 TRP 10 HZ3 0.04 -0.00 0.05 -0.04 7.13 7.17 1fm1A13 TRP 10 HH2 0.07 0.09 -0.00 -0.04 7.19 7.30 1fm1A13 SER 11 H 0.19 0.11 0.20 -0.55 8.46 8.41 1fm1A13 SER 11 HA 0.07 0.20 0.59 -0.75 4.49 4.59 1fm1A13 SER 11 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 1fm1A13 SER 11 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1fm1A13 LYS 12 H 0.27 0.11 -0.31 -0.55 8.42 7.94 1fm1A13 LYS 12 HA 0.07 0.16 0.73 -0.75 4.32 4.53 1fm1A13 LYS 12 HB2 0.03 -0.12 0.12 -0.04 1.87 1.85 1fm1A13 LYS 12 HB3 0.07 0.07 -0.10 -0.04 1.79 1.79 1fm1A13 LYS 12 HG2 0.24 -0.13 0.02 -0.04 1.46 1.55 1fm1A13 LYS 12 HG3 0.08 0.16 -0.04 -0.04 1.46 1.61 1fm1A13 LYS 12 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1fm1A13 LYS 12 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.68 1fm1A13 LYS 12 HE2 0.05 0.23 0.10 -0.04 2.99 3.34 1fm1A13 LYS 12 HE3 0.09 -0.06 0.01 -0.04 2.99 3.00 1fm1A13 MET 13 H 0.01 0.15 0.13 -0.55 8.47 8.21 1fm1A13 MET 13 HA -0.05 0.17 0.59 -0.75 4.52 4.48 1fm1A13 MET 13 HB2 -0.04 -0.05 0.07 -0.04 2.15 2.09 1fm1A13 MET 13 HB3 -0.07 0.19 0.08 -0.04 2.03 2.19 1fm1A13 MET 13 HG2 0.04 -0.08 -0.06 -0.04 2.63 2.49 1fm1A13 MET 13 HG3 0.02 0.03 -0.02 -0.04 2.56 2.55 1fm1A13 MET 13 HE3 0.18 -0.00 -0.22 -0.04 2.10 2.01 1fm1A13 ASN 14 H -0.06 -0.03 -0.26 -0.55 8.53 7.63 1fm1A13 ASN 14 HA -0.19 0.17 0.85 -0.75 4.76 4.84 1fm1A13 ASN 14 HB2 -0.06 -0.05 0.10 -0.04 2.88 2.83 1fm1A13 ASN 14 HB3 -0.10 0.02 -0.00 -0.04 2.79 2.67 1fm1A13 ASN 14 HD21 -0.11 0.07 0.02 -0.04 7.03 6.97 1fm1A13 ASN 14 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.59 1fm1A13 LEU 15 H -0.30 0.56 0.36 -0.55 8.37 8.45 1fm1A13 LEU 15 HA -0.26 0.08 0.79 -0.75 4.35 4.20 1fm1A13 LEU 15 HB2 -0.64 0.07 -0.05 -0.04 1.64 0.99 1fm1A13 LEU 15 HB3 -0.31 -0.04 -0.00 -0.04 1.64 1.24 1fm1A13 LEU 15 HG -0.52 -0.00 -0.81 -0.04 1.64 0.27 1fm1A13 LEU 15 HD13 -0.75 -0.01 -0.13 -0.04 0.93 -0.00 1fm1A13 LEU 15 HD23 -1.25 0.02 0.06 -0.04 0.89 -0.32 1fm1A13 THR 16 H -0.11 0.18 0.26 -0.55 8.28 8.06 1fm1A13 THR 16 HA -0.12 0.23 1.00 -0.75 4.39 4.74 1fm1A13 THR 16 HB -0.15 0.10 0.11 -0.04 4.32 4.33 1fm1A13 THR 16 HG23 -0.11 0.02 -0.20 -0.04 1.22 0.90 1fm1A13 TYR 17 H -0.47 0.46 0.31 -0.55 8.29 8.04 1fm1A13 TYR 17 HA -0.01 0.22 0.81 -0.75 4.56 4.82 1fm1A13 TYR 17 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 1fm1A13 TYR 17 HB3 0.02 0.02 -0.19 -0.04 2.98 2.79 1fm1A13 TYR 17 HD2 -0.19 -0.02 -0.35 -0.04 7.15 6.56 1fm1A13 TYR 17 HE2 -0.20 -0.00 -0.28 -0.04 6.85 6.33 1fm1A13 ARG 18 H 0.12 0.48 0.28 -0.55 8.46 8.78 1fm1A13 ARG 18 HA -0.05 0.15 0.83 -0.75 4.34 4.53 1fm1A13 ARG 18 HB2 -0.04 0.02 -0.24 -0.04 1.90 1.61 1fm1A13 ARG 18 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.72 1fm1A13 ARG 18 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 1fm1A13 ARG 18 HG3 -0.02 0.04 -0.29 -0.04 1.67 1.36 1fm1A13 ARG 18 HD2 -0.04 0.13 -0.01 -0.04 3.22 3.26 1fm1A13 ARG 18 HD3 -0.02 -0.00 -0.34 -0.04 3.22 2.81 1fm1A13 ILE 19 H 0.01 0.21 0.10 -0.55 8.25 8.02 1fm1A13 ILE 19 HA -0.17 0.09 0.81 -0.75 4.18 4.16 1fm1A13 ILE 19 HB -0.15 0.02 0.11 -0.04 1.89 1.83 1fm1A13 ILE 19 HG12 -0.27 0.03 -0.08 -0.04 1.49 1.13 1fm1A13 ILE 19 HG13 0.09 -0.04 -0.10 -0.04 1.21 1.11 1fm1A13 ILE 19 HG23 -0.55 -0.02 -0.22 -0.04 0.93 0.09 1fm1A13 ILE 19 HD13 0.27 -0.00 -0.07 -0.04 0.88 1.04 1fm1A13 VAL 20 H -0.12 0.81 0.43 -0.55 8.24 8.80 1fm1A13 VAL 20 HA -0.05 0.05 0.47 -0.75 4.13 3.86 1fm1A13 VAL 20 HB -0.04 0.01 0.35 -0.04 2.12 2.40 1fm1A13 VAL 20 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1fm1A13 VAL 20 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1fm1A13 ASN 21 H -0.16 0.18 0.02 -0.55 8.53 8.03 1fm1A13 ASN 21 HA -0.18 0.13 0.49 -0.75 4.76 4.45 1fm1A13 ASN 21 HB2 0.03 0.01 -0.06 -0.04 2.88 2.82 1fm1A13 ASN 21 HB3 0.02 0.19 -0.21 -0.04 2.79 2.75 1fm1A13 ASN 21 HD21 0.08 0.06 -0.11 -0.04 7.03 7.01 1fm1A13 ASN 21 HD22 0.23 -0.04 -0.00 -0.04 7.74 7.89 1fm1A13 TYR 22 H -0.04 0.21 0.06 -0.55 8.29 7.97 1fm1A13 TYR 22 HA 0.00 0.10 0.79 -0.75 4.56 4.70 1fm1A13 TYR 22 HB2 -0.97 0.00 0.14 -0.04 3.06 2.19 1fm1A13 TYR 22 HB3 -0.39 0.04 -0.03 -0.04 2.98 2.56 1fm1A13 TYR 22 HD2 -0.19 0.00 0.00 -0.04 7.15 6.92 1fm1A13 TYR 22 HE2 0.10 0.04 -0.05 -0.04 6.85 6.90 1fm1A13 THR 23 H -0.40 0.14 0.07 -0.55 8.28 7.54 1fm1A13 THR 23 HA -0.22 0.11 0.35 -0.75 4.39 3.87 1fm1A13 THR 23 HB -1.47 0.06 0.11 -0.04 4.32 2.98 1fm1A13 THR 23 HG23 -0.73 -0.02 0.07 -0.04 1.22 0.50 1fm1A13 PRO 24 HA 0.05 0.10 0.35 -0.51 4.44 4.43 1fm1A13 PRO 24 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1fm1A13 PRO 24 HB3 0.03 0.01 0.13 -0.04 2.02 2.16 1fm1A13 PRO 24 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1fm1A13 PRO 24 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1fm1A13 PRO 24 HD2 -0.07 0.08 0.23 -0.04 3.68 3.88 1fm1A13 PRO 24 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1fm1A13 ASP 25 H -0.06 -0.04 -0.81 -0.55 8.40 6.95 1fm1A13 ASP 25 HA 0.03 0.02 0.35 -0.75 4.63 4.27 1fm1A13 ASP 25 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 1fm1A13 ASP 25 HB3 0.12 0.15 0.14 -0.04 2.70 3.07 1fm1A13 MET 26 H 0.01 0.50 -0.32 -0.55 8.47 8.11 1fm1A13 MET 26 HA 0.05 0.11 0.71 -0.75 4.52 4.63 1fm1A13 MET 26 HB2 0.05 -0.02 -0.11 -0.04 2.15 2.03 1fm1A13 MET 26 HB3 0.05 -0.14 0.03 -0.04 2.03 1.93 1fm1A13 MET 26 HG2 0.07 -0.01 0.08 -0.04 2.63 2.73 1fm1A13 MET 26 HG3 0.10 0.20 -0.55 -0.04 2.56 2.28 1fm1A13 MET 26 HE3 0.10 -0.00 -0.23 -0.04 2.10 1.93 1fm1A13 THR 27 H 0.05 0.07 0.13 -0.55 8.28 7.98 1fm1A13 THR 27 HA 0.13 0.21 0.50 -0.75 4.39 4.47 1fm1A13 THR 27 HB 0.04 -0.03 0.15 -0.04 4.32 4.44 1fm1A13 THR 27 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1fm1A13 HIS 28 H 0.27 0.22 0.18 -0.55 8.41 8.53 1fm1A13 HIS 28 HA -0.21 0.11 0.40 -0.75 4.63 4.18 1fm1A13 HIS 28 HB2 -0.22 -0.04 0.15 -0.04 3.26 3.11 1fm1A13 HIS 28 HB3 -0.61 0.05 0.02 -0.04 3.20 2.63 1fm1A13 HIS 28 HD2 -0.60 0.04 0.03 -0.04 6.97 6.39 1fm1A13 HIS 28 HE1 0.07 0.10 0.04 -0.04 7.75 7.91 1fm1A13 SER 29 H 0.03 0.09 -0.13 -0.55 8.46 7.91 1fm1A13 SER 29 HA 0.03 0.11 0.38 -0.75 4.49 4.26 1fm1A13 SER 29 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 1fm1A13 SER 29 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 1fm1A13 GLU 30 H 0.04 0.06 -0.36 -0.55 8.60 7.79 1fm1A13 GLU 30 HA 0.03 0.09 0.41 -0.75 4.29 4.07 1fm1A13 GLU 30 HB2 0.05 0.07 0.08 -0.04 2.09 2.24 1fm1A13 GLU 30 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 1fm1A13 GLU 30 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 1fm1A13 GLU 30 HG3 0.03 -0.07 0.03 -0.04 2.34 2.28 1fm1A13 VAL 31 H 0.07 0.46 -0.23 -0.55 8.24 7.99 1fm1A13 VAL 31 HA -0.00 0.01 0.38 -0.75 4.13 3.76 1fm1A13 VAL 31 HB 0.24 0.07 0.11 -0.04 2.12 2.50 1fm1A13 VAL 31 HG13 0.35 -0.01 -0.12 -0.04 0.97 1.15 1fm1A13 VAL 31 HG23 0.08 -0.00 -0.10 -0.04 0.95 0.89 1fm1A13 GLU 32 H 0.14 0.62 -0.11 -0.55 8.60 8.71 1fm1A13 GLU 32 HA 0.35 0.03 0.37 -0.75 4.29 4.28 1fm1A13 GLU 32 HB2 0.11 0.05 0.15 -0.04 2.09 2.36 1fm1A13 GLU 32 HB3 0.17 -0.01 -0.02 -0.04 1.99 2.09 1fm1A13 GLU 32 HG2 0.32 -0.02 0.01 -0.04 2.34 2.61 1fm1A13 GLU 32 HG3 0.13 0.12 0.07 -0.04 2.34 2.63 1fm1A13 LYS 33 H 0.09 0.46 -0.16 -0.55 8.42 8.25 1fm1A13 LYS 33 HA 0.09 0.02 0.39 -0.75 4.32 4.07 1fm1A13 LYS 33 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1fm1A13 LYS 33 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 1fm1A13 LYS 33 HG2 0.04 0.15 0.20 -0.04 1.46 1.81 1fm1A13 LYS 33 HG3 0.02 0.03 -0.07 -0.04 1.46 1.41 1fm1A13 LYS 33 HD2 0.02 -0.07 0.03 -0.04 1.69 1.62 1fm1A13 LYS 33 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1fm1A13 LYS 33 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.96 1fm1A13 LYS 33 HE3 0.03 0.14 -0.19 -0.04 2.99 2.93 1fm1A13 ALA 34 H 0.02 0.35 -0.48 -0.55 8.40 7.74 1fm1A13 ALA 34 HA 0.05 -0.00 0.39 -0.75 4.34 4.02 1fm1A13 ALA 34 HB3 -0.21 0.03 0.07 -0.04 1.41 1.26 1fm1A13 PHE 35 H -0.06 0.47 -0.12 -0.55 8.34 8.08 1fm1A13 PHE 35 HA -0.08 0.03 0.40 -0.75 4.62 4.21 1fm1A13 PHE 35 HB2 0.08 0.09 0.09 -0.04 3.15 3.36 1fm1A13 PHE 35 HB3 0.04 -0.01 -0.06 -0.04 3.06 2.99 1fm1A13 PHE 35 HD2 0.05 0.03 -0.06 -0.04 7.28 7.25 1fm1A13 PHE 35 HE2 -0.16 -0.01 -0.09 -0.04 7.38 7.08 1fm1A13 PHE 35 HZ -0.91 -0.00 -0.09 -0.04 7.32 6.28 1fm1A13 LYS 36 H 0.21 0.50 -0.21 -0.55 8.42 8.36 1fm1A13 LYS 36 HA 0.25 0.02 0.36 -0.75 4.32 4.20 1fm1A13 LYS 36 HB2 0.12 0.06 0.16 -0.04 1.87 2.17 1fm1A13 LYS 36 HB3 0.12 -0.02 0.00 -0.04 1.79 1.86 1fm1A13 LYS 36 HG2 0.19 -0.02 -0.00 -0.04 1.46 1.58 1fm1A13 LYS 36 HG3 0.21 0.17 0.04 -0.04 1.46 1.84 1fm1A13 LYS 36 HD2 0.14 -0.05 -0.11 -0.04 1.69 1.63 1fm1A13 LYS 36 HD3 0.11 -0.04 -0.10 -0.04 1.68 1.61 1fm1A13 LYS 36 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 1fm1A13 LYS 36 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 1fm1A13 LYS 37 H 0.11 0.60 -0.18 -0.55 8.42 8.40 1fm1A13 LYS 37 HA 0.08 0.01 0.40 -0.75 4.32 4.05 1fm1A13 LYS 37 HB2 0.22 0.12 0.16 -0.04 1.87 2.33 1fm1A13 LYS 37 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 1fm1A13 LYS 37 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1fm1A13 LYS 37 HG3 0.03 0.18 0.11 -0.04 1.46 1.74 1fm1A13 LYS 37 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 1fm1A13 LYS 37 HD3 -0.24 0.02 0.01 -0.04 1.68 1.43 1fm1A13 LYS 37 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 1fm1A13 LYS 37 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.82 1fm1A13 ALA 38 H 0.08 0.37 -0.32 -0.55 8.40 7.99 1fm1A13 ALA 38 HA -0.13 -0.01 0.37 -0.75 4.34 3.82 1fm1A13 ALA 38 HB3 -0.38 0.03 0.03 -0.04 1.41 1.06 1fm1A13 PHE 39 H -0.27 0.51 -0.16 -0.55 8.34 7.88 1fm1A13 PHE 39 HA -0.51 0.04 0.41 -0.75 4.62 3.80 1fm1A13 PHE 39 HB2 -0.24 0.08 0.12 -0.04 3.15 3.07 1fm1A13 PHE 39 HB3 -0.48 -0.01 -0.03 -0.04 3.06 2.51 1fm1A13 PHE 39 HD2 -1.54 0.04 -0.14 -0.04 7.28 5.60 1fm1A13 PHE 39 HE2 -0.91 -0.03 -0.16 -0.04 7.38 6.25 1fm1A13 PHE 39 HZ -0.53 -0.01 -0.15 -0.04 7.32 6.59 1fm1A13 LYS 40 H 0.09 0.61 -0.12 -0.55 8.42 8.44 1fm1A13 LYS 40 HA 0.10 0.03 0.38 -0.75 4.32 4.08 1fm1A13 LYS 40 HB2 0.08 0.00 0.09 -0.04 1.87 2.00 1fm1A13 LYS 40 HB3 0.05 0.06 0.17 -0.04 1.79 2.03 1fm1A13 LYS 40 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.38 1fm1A13 LYS 40 HG3 0.03 0.01 -0.23 -0.04 1.46 1.23 1fm1A13 LYS 40 HD2 0.06 0.02 0.04 -0.04 1.69 1.76 1fm1A13 LYS 40 HD3 0.06 -0.02 0.01 -0.04 1.68 1.70 1fm1A13 LYS 40 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.93 1fm1A13 LYS 40 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1fm1A13 VAL 41 H -0.00 0.63 -0.12 -0.55 8.24 8.20 1fm1A13 VAL 41 HA -0.07 0.01 0.41 -0.75 4.13 3.72 1fm1A13 VAL 41 HB -0.25 0.11 0.14 -0.04 2.12 2.07 1fm1A13 VAL 41 HG13 -0.43 -0.04 -0.09 -0.04 0.97 0.38 1fm1A13 VAL 41 HG23 0.06 0.04 0.04 -0.04 0.95 1.05 1fm1A13 TRP 42 H -0.04 0.41 -0.27 -0.55 7.97 7.52 1fm1A13 TRP 42 HA -0.00 0.02 0.53 -0.75 4.62 4.42 1fm1A13 TRP 42 HB2 -0.17 0.08 0.12 -0.04 3.23 3.22 1fm1A13 TRP 42 HB3 -0.03 -0.01 -0.03 -0.04 3.23 3.11 1fm1A13 TRP 42 HD1 -0.38 0.12 -0.05 -0.04 7.22 6.87 1fm1A13 TRP 42 HE1 -0.10 -0.01 0.03 -0.04 10.20 10.08 1fm1A13 TRP 42 HE3 -0.00 0.05 0.01 -0.04 7.59 7.60 1fm1A13 TRP 42 HZ2 -0.04 0.00 -0.02 -0.04 7.44 7.34 1fm1A13 TRP 42 HZ3 0.03 -0.00 -0.03 -0.04 7.13 7.08 1fm1A13 TRP 42 HH2 0.01 -0.11 0.00 -0.04 7.19 7.05 1fm1A13 SER 43 H 0.21 0.83 -0.01 -0.55 8.46 8.94 1fm1A13 SER 43 HA 0.22 0.07 0.51 -0.75 4.49 4.54 1fm1A13 SER 43 HB2 0.19 0.06 0.14 -0.04 3.95 4.29 1fm1A13 SER 43 HB3 0.39 -0.05 0.09 -0.04 3.93 4.31 1fm1A13 ASP 44 H 0.08 0.32 -0.54 -0.55 8.40 7.71 1fm1A13 ASP 44 HA 0.04 -0.02 0.40 -0.75 4.63 4.30 1fm1A13 ASP 44 HB2 -0.01 0.18 0.14 -0.04 2.71 2.99 1fm1A13 ASP 44 HB3 0.00 -0.11 0.02 -0.04 2.70 2.57 1fm1A13 VAL 45 H 0.09 0.28 -0.31 -0.55 8.24 7.75 1fm1A13 VAL 45 HA 0.05 0.14 0.76 -0.75 4.13 4.32 1fm1A13 VAL 45 HB 0.08 -0.05 0.16 -0.04 2.12 2.27 1fm1A13 VAL 45 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1fm1A13 VAL 45 HG23 0.17 0.01 -0.01 -0.04 0.95 1.08 1fm1A13 THR 46 H 0.08 0.43 -0.44 -0.55 8.28 7.81 1fm1A13 THR 46 HA 0.05 0.16 0.68 -0.75 4.39 4.53 1fm1A13 THR 46 HB -0.16 -0.03 0.04 -0.04 4.32 4.13 1fm1A13 THR 46 HG23 0.06 0.03 -0.25 -0.04 1.22 1.02 1fm1A13 PRO 47 HA 0.00 0.11 0.42 -0.51 4.44 4.47 1fm1A13 PRO 47 HB2 -0.00 -0.05 0.14 -0.04 2.28 2.33 1fm1A13 PRO 47 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1fm1A13 PRO 47 HG2 0.05 0.01 0.01 -0.04 2.03 2.06 1fm1A13 PRO 47 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1fm1A13 PRO 47 HD2 0.05 0.10 0.15 -0.04 3.68 3.94 1fm1A13 PRO 47 HD3 0.06 0.17 0.09 -0.04 3.65 3.93 1fm1A13 LEU 48 H -0.06 0.05 -1.01 -0.55 8.37 6.81 1fm1A13 LEU 48 HA -0.25 0.09 0.50 -0.75 4.35 3.93 1fm1A13 LEU 48 HB2 -0.08 0.01 -0.04 -0.04 1.64 1.48 1fm1A13 LEU 48 HB3 -0.75 -0.02 -0.11 -0.04 1.64 0.71 1fm1A13 LEU 48 HG -0.23 -0.06 -0.07 -0.04 1.64 1.25 1fm1A13 LEU 48 HD13 -0.35 0.00 -0.07 -0.04 0.93 0.47 1fm1A13 LEU 48 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.64 1fm1A13 ASN 49 H -0.43 0.68 0.36 -0.55 8.53 8.60 1fm1A13 ASN 49 HA -0.19 0.13 0.88 -0.75 4.76 4.82 1fm1A13 ASN 49 HB2 -0.20 -0.03 0.25 -0.04 2.88 2.86 1fm1A13 ASN 49 HB3 -0.14 -0.07 0.01 -0.04 2.79 2.55 1fm1A13 ASN 49 HD21 -0.08 -0.10 -0.02 -0.04 7.03 6.79 1fm1A13 ASN 49 HD22 -0.06 -0.00 -0.02 -0.04 7.74 7.61 1fm1A13 PHE 50 H -0.02 0.20 0.09 -0.55 8.34 8.06 1fm1A13 PHE 50 HA -0.20 0.25 0.84 -0.75 4.62 4.76 1fm1A13 PHE 50 HB2 -0.32 -0.02 0.07 -0.04 3.15 2.83 1fm1A13 PHE 50 HB3 -0.67 -0.04 -0.12 -0.04 3.06 2.19 1fm1A13 PHE 50 HD2 -0.21 0.00 -0.15 -0.04 7.28 6.88 1fm1A13 PHE 50 HE2 -0.03 0.06 -0.16 -0.04 7.38 7.21 1fm1A13 PHE 50 HZ -0.08 0.03 -0.16 -0.04 7.32 7.08 1fm1A13 THR 51 H -0.09 0.55 0.32 -0.55 8.28 8.52 1fm1A13 THR 51 HA -0.09 0.12 0.91 -0.75 4.39 4.58 1fm1A13 THR 51 HB -0.15 -0.01 0.11 -0.04 4.32 4.24 1fm1A13 THR 51 HG23 -0.15 0.00 -0.11 -0.04 1.22 0.93 1fm1A13 ARG 52 H -0.21 0.15 0.13 -0.55 8.46 7.98 1fm1A13 ARG 52 HA -1.16 0.14 0.68 -0.75 4.34 3.24 1fm1A13 ARG 52 HB2 -0.17 -0.01 0.04 -0.04 1.90 1.72 1fm1A13 ARG 52 HB3 -0.14 -0.03 0.08 -0.04 1.80 1.67 1fm1A13 ARG 52 HG2 -0.15 0.12 -0.24 -0.04 1.67 1.35 1fm1A13 ARG 52 HG3 -0.34 0.00 -0.00 -0.04 1.67 1.29 1fm1A13 ARG 52 HD2 0.10 -0.02 -0.07 -0.04 3.22 3.18 1fm1A13 ARG 52 HD3 0.15 -0.00 -0.06 -0.04 3.22 3.27 1fm1A13 LEU 53 H -0.38 0.47 0.29 -0.55 8.37 8.20 1fm1A13 LEU 53 HA -0.25 0.08 0.81 -0.75 4.35 4.23 1fm1A13 LEU 53 HB2 -0.14 0.03 -0.02 -0.04 1.64 1.47 1fm1A13 LEU 53 HB3 -0.10 0.10 -0.02 -0.04 1.64 1.57 1fm1A13 LEU 53 HG -0.21 0.00 -0.15 -0.04 1.64 1.24 1fm1A13 LEU 53 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1fm1A13 LEU 53 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1fm1A13 HIS 54 H -0.27 0.14 0.15 -0.55 8.41 7.88 1fm1A13 HIS 54 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1fm1A13 HIS 54 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.30 1fm1A13 HIS 54 HB3 0.00 0.00 0.03 -0.04 3.20 3.19 1fm1A13 HIS 54 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 1fm1A13 HIS 54 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 1fm1A13 ASP 55 H 0.04 0.10 -0.11 -0.55 8.40 7.88 1fm1A13 ASP 55 HA 0.03 0.20 0.58 -0.75 4.63 4.69 1fm1A13 ASP 55 HB2 0.04 -0.06 -0.09 -0.04 2.71 2.56 1fm1A13 ASP 55 HB3 0.02 -0.09 0.10 -0.04 2.70 2.69 1fm1A13 GLY 56 H 0.01 0.09 0.09 -0.55 8.43 8.07 1fm1A13 GLY 56 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 1fm1A13 GLY 56 HA3 -0.01 0.16 0.61 -0.51 4.01 4.26 1fm1A13 ILE 57 H -0.01 0.10 0.11 -0.55 8.25 7.90 1fm1A13 ILE 57 HA -0.01 0.10 0.67 -0.75 4.18 4.19 1fm1A13 ILE 57 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 1fm1A13 ILE 57 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.43 1fm1A13 ILE 57 HG13 -0.01 -0.14 -0.06 -0.04 1.21 0.96 1fm1A13 ILE 57 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 1fm1A13 ILE 57 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1fm1A13 ALA 58 H 0.00 0.11 -0.01 -0.55 8.40 7.96 1fm1A13 ALA 58 HA -0.02 0.16 0.63 -0.75 4.34 4.36 1fm1A13 ALA 58 HB3 -0.02 0.01 -0.44 -0.04 1.41 0.92 1fm1A13 ASP 59 H 0.01 0.07 0.06 -0.55 8.40 7.99 1fm1A13 ASP 59 HA 0.12 0.08 0.43 -0.75 4.63 4.51 1fm1A13 ASP 59 HB2 -0.01 0.03 0.32 -0.04 2.71 3.00 1fm1A13 ASP 59 HB3 0.16 0.05 0.10 -0.04 2.70 2.97 1fm1A13 ILE 60 H 0.11 0.31 0.07 -0.55 8.25 8.19 1fm1A13 ILE 60 HA 0.14 0.51 0.72 -0.75 4.18 4.80 1fm1A13 ILE 60 HB 0.23 -0.08 0.06 -0.04 1.89 2.07 1fm1A13 ILE 60 HG12 0.33 0.00 -0.20 -0.04 1.49 1.58 1fm1A13 ILE 60 HG13 0.20 -0.09 -0.31 -0.04 1.21 0.97 1fm1A13 ILE 60 HG23 0.16 -0.02 -0.36 -0.04 0.93 0.66 1fm1A13 ILE 60 HD13 0.30 -0.00 -0.11 -0.04 0.88 1.03 1fm1A13 MET 61 H 0.06 0.37 0.18 -0.55 8.47 8.54 1fm1A13 MET 61 HA 0.04 0.05 0.97 -0.75 4.52 4.84 1fm1A13 MET 61 HB2 0.02 0.00 0.04 -0.04 2.15 2.17 1fm1A13 MET 61 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 1fm1A13 MET 61 HG2 0.03 0.22 0.15 -0.04 2.63 2.99 1fm1A13 MET 61 HG3 0.06 -0.11 0.20 -0.04 2.56 2.67 1fm1A13 MET 61 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1fm1A13 ILE 62 H -0.04 0.64 0.42 -0.55 8.25 8.72 1fm1A13 ILE 62 HA -0.01 0.40 1.00 -0.75 4.18 4.81 1fm1A13 ILE 62 HB -0.33 -0.10 0.16 -0.04 1.89 1.58 1fm1A13 ILE 62 HG12 -0.12 0.06 -0.12 -0.04 1.49 1.27 1fm1A13 ILE 62 HG13 -0.08 -0.00 -0.30 -0.04 1.21 0.78 1fm1A13 ILE 62 HG23 -0.54 -0.01 -0.12 -0.04 0.93 0.22 1fm1A13 ILE 62 HD13 -0.91 -0.02 -0.12 -0.04 0.88 -0.21 1fm1A13 SER 63 H 0.01 0.57 0.39 -0.55 8.46 8.88 1fm1A13 SER 63 HA -0.11 0.01 0.74 -0.75 4.49 4.37 1fm1A13 SER 63 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 1fm1A13 SER 63 HB3 -0.00 0.04 -0.22 -0.04 3.93 3.71 1fm1A13 PHE 64 H 0.17 0.14 0.14 -0.55 8.34 8.24 1fm1A13 PHE 64 HA 0.08 0.11 0.91 -0.75 4.62 4.95 1fm1A13 PHE 64 HB2 -0.00 -0.05 0.12 -0.04 3.15 3.18 1fm1A13 PHE 64 HB3 0.05 0.07 -0.09 -0.04 3.06 3.05 1fm1A13 PHE 64 HD2 -0.15 0.07 -0.13 -0.04 7.28 7.03 1fm1A13 PHE 64 HE2 -0.89 0.10 0.03 -0.04 7.38 6.58 1fm1A13 PHE 64 HZ -0.46 -0.02 -0.02 -0.04 7.32 6.78 1fm1A13 GLY 65 H 0.11 0.99 0.48 -0.55 8.43 9.46 1fm1A13 GLY 65 HA2 0.21 0.09 0.73 -0.51 4.01 4.53 1fm1A13 GLY 65 HA3 0.21 0.06 0.32 -0.51 4.01 4.09 1fm1A13 ILE 66 H 0.23 0.19 0.12 -0.55 8.25 8.23 1fm1A13 ILE 66 HA 0.06 0.04 0.78 -0.75 4.18 4.30 1fm1A13 ILE 66 HB 0.10 0.04 0.01 -0.04 1.89 2.00 1fm1A13 ILE 66 HG12 0.07 -0.18 0.11 -0.04 1.49 1.45 1fm1A13 ILE 66 HG13 0.06 0.05 0.01 -0.04 1.21 1.29 1fm1A13 ILE 66 HG23 0.12 0.01 -0.10 -0.04 0.93 0.93 1fm1A13 ILE 66 HD13 0.06 0.02 -0.00 -0.04 0.88 0.92 1fm1A13 LYS 67 H 0.08 0.09 0.07 -0.55 8.42 8.11 1fm1A13 LYS 67 HA 0.16 0.03 0.29 -0.75 4.32 4.05 1fm1A13 LYS 67 HB2 0.07 0.02 0.12 -0.04 1.87 2.04 1fm1A13 LYS 67 HB3 0.09 -0.09 0.16 -0.04 1.79 1.91 1fm1A13 LYS 67 HG2 0.07 0.00 -0.01 -0.04 1.46 1.48 1fm1A13 LYS 67 HG3 0.10 0.03 -0.19 -0.04 1.46 1.36 1fm1A13 LYS 67 HD2 0.14 0.05 -0.08 -0.04 1.69 1.75 1fm1A13 LYS 67 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.64 1fm1A13 LYS 67 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 1fm1A13 LYS 67 HE3 0.07 -0.00 -0.09 -0.04 2.99 2.93 1fm1A13 GLU 68 H 0.12 0.01 -0.06 -0.55 8.60 8.13 1fm1A13 GLU 68 HA 0.15 0.07 0.47 -0.75 4.29 4.21 1fm1A13 GLU 68 HB2 0.08 0.00 -0.03 -0.04 2.09 2.10 1fm1A13 GLU 68 HB3 0.08 0.01 0.07 -0.04 1.99 2.10 1fm1A13 GLU 68 HG2 0.10 -0.10 0.08 -0.04 2.34 2.38 1fm1A13 GLU 68 HG3 0.09 0.01 0.03 -0.04 2.34 2.44 1fm1A13 HIS 69 H 0.21 0.22 0.13 -0.55 8.41 8.42 1fm1A13 HIS 69 HA 0.13 -0.06 0.48 -0.75 4.63 4.43 1fm1A13 HIS 69 HB2 0.31 0.05 -0.10 -0.04 3.26 3.48 1fm1A13 HIS 69 HB3 0.41 0.08 -0.02 -0.04 3.20 3.62 1fm1A13 HIS 69 HD2 0.15 -0.09 0.02 -0.04 6.97 7.00 1fm1A13 HIS 69 HE1 0.45 0.01 -0.13 -0.04 7.75 8.03 1fm1A13 GLY 70 H -0.23 0.09 0.03 -0.55 8.43 7.77 1fm1A13 GLY 70 HA2 0.02 -0.07 0.37 -0.51 4.01 3.82 1fm1A13 GLY 70 HA3 0.17 0.15 0.27 -0.51 4.01 4.09 1fm1A13 ASP 71 H 0.04 0.08 0.03 -0.55 8.40 8.00 1fm1A13 ASP 71 HA 0.02 0.10 0.27 -0.75 4.63 4.27 1fm1A13 ASP 71 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1fm1A13 ASP 71 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1fm1A13 PHE 72 H 0.11 -0.04 -0.21 -0.55 8.34 7.64 1fm1A13 PHE 72 HA -0.24 0.05 0.38 -0.75 4.62 4.06 1fm1A13 PHE 72 HB2 -0.16 -0.07 0.07 -0.04 3.15 2.94 1fm1A13 PHE 72 HB3 -0.32 0.01 -0.03 -0.04 3.06 2.68 1fm1A13 PHE 72 HD2 -1.34 0.01 -0.17 -0.04 7.28 5.75 1fm1A13 PHE 72 HE2 -0.24 -0.01 -0.01 -0.04 7.38 7.09 1fm1A13 PHE 72 HZ -0.10 -0.01 -0.00 -0.04 7.32 7.17 1fm1A13 TYR 73 H 0.13 -0.04 -0.49 -0.55 8.29 7.34 1fm1A13 TYR 73 HA -0.01 0.17 0.80 -0.75 4.56 4.77 1fm1A13 TYR 73 HB2 -0.04 -0.10 0.09 -0.04 3.06 2.97 1fm1A13 TYR 73 HB3 -0.18 0.01 0.05 -0.04 2.98 2.82 1fm1A13 TYR 73 HD2 0.05 -0.00 -0.04 -0.04 7.15 7.12 1fm1A13 TYR 73 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.67 1fm1A13 PRO 74 HA -0.03 0.35 0.69 -0.51 4.44 4.94 1fm1A13 PRO 74 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 1fm1A13 PRO 74 HB3 0.03 -0.08 0.09 -0.04 2.02 2.03 1fm1A13 PRO 74 HG2 -0.02 -0.05 -0.01 -0.04 2.03 1.91 1fm1A13 PRO 74 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 1fm1A13 PRO 74 HD2 -0.03 0.01 0.09 -0.04 3.68 3.71 1fm1A13 PRO 74 HD3 -0.07 0.30 -0.51 -0.04 3.65 3.33 1fm1A13 PHE 75 H 0.11 0.20 0.23 -0.55 8.34 8.33 1fm1A13 PHE 75 HA 0.05 0.11 0.65 -0.75 4.62 4.67 1fm1A13 PHE 75 HB2 0.06 0.05 0.11 -0.04 3.15 3.33 1fm1A13 PHE 75 HB3 0.04 -0.03 0.08 -0.04 3.06 3.11 1fm1A13 PHE 75 HD2 0.06 0.17 -0.00 -0.04 7.28 7.47 1fm1A13 PHE 75 HE2 -0.16 -0.07 -0.22 -0.04 7.38 6.90 1fm1A13 PHE 75 HZ -0.09 -0.09 -0.26 -0.04 7.32 6.85 1fm1A13 ASP 76 H 0.19 0.15 0.15 -0.55 8.40 8.34 1fm1A13 ASP 76 HA 0.07 0.17 0.70 -0.75 4.63 4.81 1fm1A13 ASP 76 HB2 0.04 -0.03 0.15 -0.04 2.71 2.82 1fm1A13 ASP 76 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1fm1A13 GLY 77 H 0.14 0.04 -0.24 -0.55 8.43 7.83 1fm1A13 GLY 77 HA2 0.04 -0.05 0.19 -0.51 4.01 3.69 1fm1A13 GLY 77 HA3 0.03 0.19 0.83 -0.51 4.01 4.55 1fm1A13 PRO 78 HA -0.07 0.02 0.21 -0.51 4.44 4.09 1fm1A13 PRO 78 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.29 1fm1A13 PRO 78 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1fm1A13 PRO 78 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 1fm1A13 PRO 78 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1fm1A13 PRO 78 HD2 0.01 0.17 0.19 -0.04 3.68 4.01 1fm1A13 PRO 78 HD3 0.01 0.09 0.17 -0.04 3.65 3.87 1fm1A13 SER 79 H 0.00 0.05 -0.07 -0.55 8.46 7.89 1fm1A13 SER 79 HA -0.07 0.07 0.42 -0.75 4.49 4.16 1fm1A13 SER 79 HB2 0.05 -0.00 0.05 -0.04 3.95 4.00 1fm1A13 SER 79 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 1fm1A13 GLY 80 H -0.08 0.12 0.09 -0.55 8.43 8.01 1fm1A13 GLY 80 HA2 -0.01 0.01 0.26 -0.51 4.01 3.77 1fm1A13 GLY 80 HA3 0.01 0.14 0.80 -0.51 4.01 4.44 1fm1A13 LEU 81 H 0.08 0.12 0.08 -0.55 8.37 8.09 1fm1A13 LEU 81 HA 0.03 0.06 0.53 -0.75 4.35 4.22 1fm1A13 LEU 81 HB2 0.24 -0.05 0.17 -0.04 1.64 1.97 1fm1A13 LEU 81 HB3 0.22 0.05 -0.02 -0.04 1.64 1.85 1fm1A13 LEU 81 HG 0.02 -0.08 0.04 -0.04 1.64 1.58 1fm1A13 LEU 81 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.85 1fm1A13 LEU 81 HD23 -0.01 0.03 0.04 -0.04 0.89 0.90 1fm1A13 LEU 82 H -0.04 0.23 0.30 -0.55 8.37 8.32 1fm1A13 LEU 82 HA -0.09 0.11 0.50 -0.75 4.35 4.11 1fm1A13 LEU 82 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 1fm1A13 LEU 82 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 1fm1A13 LEU 82 HG -0.23 0.18 0.18 -0.04 1.64 1.73 1fm1A13 LEU 82 HD13 -0.34 -0.02 0.02 -0.04 0.93 0.55 1fm1A13 LEU 82 HD23 -1.04 -0.02 -0.11 -0.04 0.89 -0.32 1fm1A13 ALA 83 H 0.07 0.16 -0.14 -0.55 8.40 7.94 1fm1A13 ALA 83 HA -0.05 0.01 0.28 -0.75 4.34 3.83 1fm1A13 ALA 83 HB3 -0.50 0.02 0.08 -0.04 1.41 0.97 1fm1A13 HIS 84 H -0.47 0.47 0.27 -0.55 8.41 8.13 1fm1A13 HIS 84 HA -0.15 0.10 0.55 -0.75 4.63 4.37 1fm1A13 HIS 84 HB2 -0.22 0.04 0.09 -0.04 3.26 3.14 1fm1A13 HIS 84 HB3 -0.09 0.08 -0.30 -0.04 3.20 2.84 1fm1A13 HIS 84 HD2 0.01 0.02 -0.25 -0.04 6.97 6.71 1fm1A13 HIS 84 HE1 0.01 0.00 -0.18 -0.04 7.75 7.54 1fm1A13 ALA 85 H -0.07 0.27 0.21 -0.55 8.40 8.27 1fm1A13 ALA 85 HA 0.06 0.11 0.63 -0.75 4.34 4.38 1fm1A13 ALA 85 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 1fm1A13 PHE 86 H 0.26 0.22 0.24 -0.55 8.34 8.50 1fm1A13 PHE 86 HA -0.07 0.18 0.88 -0.75 4.62 4.85 1fm1A13 PHE 86 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 1fm1A13 PHE 86 HB3 -0.03 0.06 -0.00 -0.04 3.06 3.05 1fm1A13 PHE 86 HD2 -0.03 -0.09 -0.22 -0.04 7.28 6.90 1fm1A13 PHE 86 HE2 -0.04 -0.05 -0.13 -0.04 7.38 7.12 1fm1A13 PHE 86 HZ -0.02 -0.06 -0.09 -0.04 7.32 7.11 1fm1A13 PRO 87 HA -0.03 0.15 0.43 -0.51 4.44 4.49 1fm1A13 PRO 87 HB2 -0.09 0.10 0.01 -0.04 2.28 2.26 1fm1A13 PRO 87 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 1fm1A13 PRO 87 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1fm1A13 PRO 87 HG3 -0.08 0.02 0.06 -0.04 2.03 1.99 1fm1A13 PRO 87 HD2 0.06 0.05 0.18 -0.04 3.68 3.92 1fm1A13 PRO 87 HD3 -0.15 0.16 0.18 -0.04 3.65 3.80 1fm1A13 PRO 88 HA -0.57 0.00 0.38 -0.51 4.44 3.74 1fm1A13 PRO 88 HB2 -0.61 -0.00 0.02 -0.04 2.28 1.65 1fm1A13 PRO 88 HB3 -1.84 -0.00 0.07 -0.04 2.02 0.21 1fm1A13 PRO 88 HG2 -0.46 -0.01 -0.04 -0.04 2.03 1.48 1fm1A13 PRO 88 HG3 -0.94 0.12 0.03 -0.04 2.03 1.20 1fm1A13 PRO 88 HD2 -0.17 0.05 0.19 -0.04 3.68 3.71 1fm1A13 PRO 88 HD3 -0.11 0.26 0.26 -0.04 3.65 4.02 1fm1A13 GLY 89 H -0.17 0.28 0.16 -0.55 8.43 8.15 1fm1A13 GLY 89 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 1fm1A13 GLY 89 HA3 -0.03 -0.00 0.36 -0.51 4.01 3.82 1fm1A13 PRO 90 HA 0.03 0.11 0.35 -0.51 4.44 4.42 1fm1A13 PRO 90 HB2 0.13 -0.15 0.22 -0.04 2.28 2.44 1fm1A13 PRO 90 HB3 0.05 0.07 0.18 -0.04 2.02 2.28 1fm1A13 PRO 90 HG2 0.08 0.02 0.10 -0.04 2.03 2.19 1fm1A13 PRO 90 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 1fm1A13 PRO 90 HD2 0.05 0.09 0.15 -0.04 3.68 3.92 1fm1A13 PRO 90 HD3 -0.01 0.18 0.21 -0.04 3.65 4.00 1fm1A13 ASN 91 H -0.00 0.04 0.15 -0.55 8.53 8.17 1fm1A13 ASN 91 HA -0.06 0.21 0.43 -0.75 4.76 4.58 1fm1A13 ASN 91 HB2 -0.32 -0.11 0.13 -0.04 2.88 2.54 1fm1A13 ASN 91 HB3 -0.25 0.03 0.02 -0.04 2.79 2.55 1fm1A13 ASN 91 HD21 -0.11 -0.02 0.04 -0.04 7.03 6.89 1fm1A13 ASN 91 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.67 1fm1A13 TYR 92 H -0.00 -0.09 -0.19 -0.55 8.29 7.46 1fm1A13 TYR 92 HA -0.18 0.02 0.33 -0.75 4.56 3.97 1fm1A13 TYR 92 HB2 -0.07 -0.05 -0.00 -0.04 3.06 2.89 1fm1A13 TYR 92 HB3 -0.19 0.01 -0.05 -0.04 2.98 2.72 1fm1A13 TYR 92 HD2 -0.09 -0.01 0.02 -0.04 7.15 7.02 1fm1A13 TYR 92 HE2 -0.04 -0.01 0.00 -0.04 6.85 6.75 1fm1A13 GLY 93 H 0.08 -0.15 -0.56 -0.55 8.43 7.26 1fm1A13 GLY 93 HA2 0.11 -0.00 0.34 -0.51 4.01 3.95 1fm1A13 GLY 93 HA3 0.04 -0.01 0.11 -0.51 4.01 3.64 1fm1A13 GLY 94 H 0.11 0.24 -0.12 -0.55 8.43 8.11 1fm1A13 GLY 94 HA2 0.32 -0.07 0.34 -0.51 4.01 4.09 1fm1A13 GLY 94 HA3 0.28 0.18 0.52 -0.51 4.01 4.47 1fm1A13 ASP 95 H 0.12 0.14 0.21 -0.55 8.40 8.33 1fm1A13 ASP 95 HA 0.03 0.01 0.77 -0.75 4.63 4.68 1fm1A13 ASP 95 HB2 -0.12 -0.08 0.08 -0.04 2.71 2.54 1fm1A13 ASP 95 HB3 -0.07 0.31 -0.28 -0.04 2.70 2.63 1fm1A13 ALA 96 H -0.04 0.46 0.26 -0.55 8.40 8.54 1fm1A13 ALA 96 HA -0.26 0.22 0.92 -0.75 4.34 4.47 1fm1A13 ALA 96 HB3 -0.14 0.00 -0.06 -0.04 1.41 1.17 1fm1A13 HIS 97 H -0.56 0.66 0.39 -0.55 8.41 8.36 1fm1A13 HIS 97 HA -0.09 0.27 1.07 -0.75 4.63 5.13 1fm1A13 HIS 97 HB2 -1.24 0.01 0.05 -0.04 3.26 2.05 1fm1A13 HIS 97 HB3 -0.11 -0.04 0.05 -0.04 3.20 3.07 1fm1A13 HIS 97 HD2 0.00 0.20 -0.23 -0.04 6.97 6.90 1fm1A13 HIS 97 HE1 0.32 -0.02 -0.09 -0.04 7.75 7.92 1fm1A13 PHE 98 H 0.07 0.29 0.46 -0.55 8.34 8.62 1fm1A13 PHE 98 HA -0.04 0.24 0.97 -0.75 4.62 5.03 1fm1A13 PHE 98 HB2 -0.85 -0.08 0.02 -0.04 3.15 2.21 1fm1A13 PHE 98 HB3 -0.58 0.06 0.06 -0.04 3.06 2.56 1fm1A13 PHE 98 HD2 -0.72 0.05 -0.17 -0.04 7.28 6.40 1fm1A13 PHE 98 HE2 -0.25 -0.02 -0.17 -0.04 7.38 6.90 1fm1A13 PHE 98 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.06 1fm1A13 ASP 99 H 0.53 0.48 0.20 -0.55 8.40 9.05 1fm1A13 ASP 99 HA -0.45 0.13 0.62 -0.75 4.63 4.17 1fm1A13 ASP 99 HB2 0.08 -0.00 0.20 -0.04 2.71 2.95 1fm1A13 ASP 99 HB3 -0.24 -0.13 0.02 -0.04 2.70 2.31 1fm1A13 ASP 100 H 0.02 1.12 0.46 -0.55 8.40 9.46 1fm1A13 ASP 100 HA 0.37 0.07 0.56 -0.75 4.63 4.88 1fm1A13 ASP 100 HB2 0.19 0.04 -0.27 -0.04 2.71 2.63 1fm1A13 ASP 100 HB3 0.10 -0.10 -0.08 -0.04 2.70 2.57 1fm1A13 ASP 101 H -0.01 0.09 -0.15 -0.55 8.40 7.77 1fm1A13 ASP 101 HA 0.00 0.10 0.53 -0.75 4.63 4.51 1fm1A13 ASP 101 HB2 -0.06 0.07 -0.09 -0.04 2.71 2.59 1fm1A13 ASP 101 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 1fm1A13 GLU 102 H -0.04 0.09 -0.54 -0.55 8.60 7.56 1fm1A13 GLU 102 HA -0.19 0.08 0.62 -0.75 4.29 4.04 1fm1A13 GLU 102 HB2 -0.74 0.12 -0.00 -0.04 2.09 1.42 1fm1A13 GLU 102 HB3 -0.61 -0.09 0.05 -0.04 1.99 1.30 1fm1A13 GLU 102 HG2 -0.23 0.02 0.02 -0.04 2.34 2.11 1fm1A13 GLU 102 HG3 -0.19 -0.16 -0.08 -0.04 2.34 1.87 1fm1A13 THR 103 H -0.29 0.08 0.09 -0.55 8.28 7.62 1fm1A13 THR 103 HA -0.14 0.17 0.74 -0.75 4.39 4.41 1fm1A13 THR 103 HB -0.14 -0.10 0.15 -0.04 4.32 4.20 1fm1A13 THR 103 HG23 -0.05 0.00 -0.20 -0.04 1.22 0.93 1fm1A13 TRP 104 H 0.03 0.21 0.09 -0.55 7.97 7.76 1fm1A13 TRP 104 HA 0.09 0.23 0.70 -0.75 4.62 4.88 1fm1A13 TRP 104 HB2 -0.04 -0.06 0.10 -0.04 3.23 3.19 1fm1A13 TRP 104 HB3 0.06 -0.06 -0.00 -0.04 3.23 3.18 1fm1A13 TRP 104 HD1 -0.10 -0.04 0.03 -0.04 7.22 7.08 1fm1A13 TRP 104 HE1 0.19 0.77 0.15 -0.04 10.20 11.28 1fm1A13 TRP 104 HE3 0.17 -0.04 -0.04 -0.04 7.59 7.63 1fm1A13 TRP 104 HZ2 0.14 -0.16 0.22 -0.04 7.44 7.60 1fm1A13 TRP 104 HZ3 0.22 -0.03 -0.11 -0.04 7.13 7.17 1fm1A13 TRP 104 HH2 0.12 0.13 0.09 -0.04 7.19 7.48 1fm1A13 THR 105 H 0.24 0.35 0.23 -0.55 8.28 8.54 1fm1A13 THR 105 HA 0.11 0.17 0.76 -0.75 4.39 4.68 1fm1A13 THR 105 HB 0.04 0.10 -0.27 -0.04 4.32 4.15 1fm1A13 THR 105 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1fm1A13 SER 106 H 0.08 0.18 0.16 -0.55 8.46 8.33 1fm1A13 SER 106 HA 0.11 0.06 0.74 -0.75 4.49 4.65 1fm1A13 SER 106 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 1fm1A13 SER 106 HB3 0.04 0.01 0.06 -0.04 3.93 4.00 1fm1A13 SER 107 H 0.07 -0.06 -0.17 -0.55 8.46 7.75 1fm1A13 SER 107 HA 0.06 0.18 0.65 -0.75 4.49 4.62 1fm1A13 SER 107 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1fm1A13 SER 107 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 1fm1A13 SER 108 H -0.05 0.13 0.05 -0.55 8.46 8.04 1fm1A13 SER 108 HA -0.33 0.13 0.54 -0.75 4.49 4.07 1fm1A13 SER 108 HB2 -0.32 0.00 0.23 -0.04 3.95 3.82 1fm1A13 SER 108 HB3 -1.10 0.03 0.09 -0.04 3.93 2.91 1fm1A13 LYS 109 H -0.02 0.55 -0.02 -0.55 8.42 8.37 1fm1A13 LYS 109 HA -0.12 0.11 0.63 -0.75 4.32 4.19 1fm1A13 LYS 109 HB2 -0.03 -0.06 -0.21 -0.04 1.87 1.52 1fm1A13 LYS 109 HB3 -0.07 -0.00 -0.06 -0.04 1.79 1.62 1fm1A13 LYS 109 HG2 -0.08 0.10 0.01 -0.04 1.46 1.44 1fm1A13 LYS 109 HG3 -0.07 -0.13 -0.72 -0.04 1.46 0.50 1fm1A13 LYS 109 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.54 1fm1A13 LYS 109 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.54 1fm1A13 LYS 109 HE2 -0.02 -0.06 -0.14 -0.04 2.99 2.72 1fm1A13 LYS 109 HE3 -0.02 -0.04 -0.15 -0.04 2.99 2.75 1fm1A13 GLY 110 H -0.15 0.08 0.08 -0.55 8.43 7.90 1fm1A13 GLY 110 HA2 -0.37 0.01 0.33 -0.51 4.01 3.47 1fm1A13 GLY 110 HA3 -0.21 0.07 0.38 -0.51 4.01 3.74 1fm1A13 TYR 111 H -0.19 0.19 0.20 -0.55 8.29 7.94 1fm1A13 TYR 111 HA -0.40 0.09 0.79 -0.75 4.56 4.28 1fm1A13 TYR 111 HB2 -0.61 -0.00 0.15 -0.04 3.06 2.55 1fm1A13 TYR 111 HB3 -0.32 0.03 0.01 -0.04 2.98 2.65 1fm1A13 TYR 111 HD2 -1.00 -0.02 0.01 -0.04 7.15 6.10 1fm1A13 TYR 111 HE2 -0.28 -0.00 -0.06 -0.04 6.85 6.47 1fm1A13 ASN 112 H 0.54 0.13 0.12 -0.55 8.53 8.78 1fm1A13 ASN 112 HA 0.30 0.27 0.59 -0.75 4.76 5.16 1fm1A13 ASN 112 HB2 0.45 0.09 0.15 -0.04 2.88 3.53 1fm1A13 ASN 112 HB3 0.35 -0.18 0.14 -0.04 2.79 3.06 1fm1A13 ASN 112 HD21 0.17 -0.05 0.08 -0.04 7.03 7.19 1fm1A13 ASN 112 HD22 0.23 0.27 0.01 -0.04 7.74 8.21 1fm1A13 LEU 113 H 0.35 0.34 0.27 -0.55 8.37 8.78 1fm1A13 LEU 113 HA 0.51 0.12 0.39 -0.75 4.35 4.62 1fm1A13 LEU 113 HB2 0.25 0.02 0.07 -0.04 1.64 1.94 1fm1A13 LEU 113 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 1fm1A13 LEU 113 HG -0.35 -0.01 -0.28 -0.04 1.64 0.96 1fm1A13 LEU 113 HD13 -0.63 0.00 0.00 -0.04 0.93 0.27 1fm1A13 LEU 113 HD23 -0.41 0.01 -0.06 -0.04 0.89 0.38 1fm1A13 PHE 114 H 0.25 0.12 -0.10 -0.55 8.34 8.06 1fm1A13 PHE 114 HA -0.04 0.09 0.35 -0.75 4.62 4.27 1fm1A13 PHE 114 HB2 -0.05 0.02 0.11 -0.04 3.15 3.18 1fm1A13 PHE 114 HB3 -0.03 -0.03 0.05 -0.04 3.06 3.01 1fm1A13 PHE 114 HD2 -0.12 0.04 -0.15 -0.04 7.28 7.01 1fm1A13 PHE 114 HE2 -0.21 -0.01 -0.30 -0.04 7.38 6.82 1fm1A13 PHE 114 HZ -0.16 0.07 -0.11 -0.04 7.32 7.08 1fm1A13 LEU 115 H 0.29 0.05 -0.33 -0.55 8.37 7.84 1fm1A13 LEU 115 HA 0.03 0.06 0.35 -0.75 4.35 4.04 1fm1A13 LEU 115 HB2 0.34 0.01 0.13 -0.04 1.64 2.08 1fm1A13 LEU 115 HB3 0.11 0.07 -0.04 -0.04 1.64 1.73 1fm1A13 LEU 115 HG -0.22 0.02 0.09 -0.04 1.64 1.49 1fm1A13 LEU 115 HD13 -0.21 0.04 0.05 -0.04 0.93 0.77 1fm1A13 LEU 115 HD23 -0.04 -0.05 0.01 -0.04 0.89 0.78 1fm1A13 VAL 116 H 0.37 0.38 -0.18 -0.55 8.24 8.27 1fm1A13 VAL 116 HA 0.25 0.08 0.40 -0.75 4.13 4.10 1fm1A13 VAL 116 HB 0.54 0.05 0.08 -0.04 2.12 2.75 1fm1A13 VAL 116 HG13 0.21 0.01 -0.20 -0.04 0.97 0.94 1fm1A13 VAL 116 HG23 0.43 0.00 -0.03 -0.04 0.95 1.31 1fm1A13 ALA 117 H 0.17 0.70 -0.09 -0.55 8.40 8.63 1fm1A13 ALA 117 HA 0.22 0.00 0.32 -0.75 4.34 4.13 1fm1A13 ALA 117 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 1fm1A13 ALA 118 H -0.23 0.63 -0.13 -0.55 8.40 8.12 1fm1A13 ALA 118 HA 0.26 -0.00 0.33 -0.75 4.34 4.17 1fm1A13 ALA 118 HB3 -0.35 0.01 0.04 -0.04 1.41 1.07 1fm1A13 HIS 119 H 0.16 0.34 -0.56 -0.55 8.41 7.81 1fm1A13 HIS 119 HA 0.08 -0.04 0.26 -0.75 4.63 4.17 1fm1A13 HIS 119 HB2 0.11 0.13 0.07 -0.04 3.26 3.53 1fm1A13 HIS 119 HB3 0.10 0.07 0.16 -0.04 3.20 3.49 1fm1A13 HIS 119 HD2 0.19 -0.04 -0.32 -0.04 6.97 6.76 1fm1A13 HIS 119 HE1 0.36 0.09 -0.40 -0.04 7.75 7.75 1fm1A13 GLU 120 H 0.12 0.60 -0.04 -0.55 8.60 8.73 1fm1A13 GLU 120 HA 0.11 0.02 0.33 -0.75 4.29 3.98 1fm1A13 GLU 120 HB2 -0.27 -0.02 -0.09 -0.04 2.09 1.67 1fm1A13 GLU 120 HB3 -0.15 -0.03 -0.03 -0.04 1.99 1.74 1fm1A13 GLU 120 HG2 -0.11 0.26 0.21 -0.04 2.34 2.66 1fm1A13 GLU 120 HG3 -0.61 0.00 0.02 -0.04 2.34 1.71 1fm1A13 PHE 121 H -0.10 0.51 -0.28 -0.55 8.34 7.91 1fm1A13 PHE 121 HA -0.12 0.01 0.32 -0.75 4.62 4.07 1fm1A13 PHE 121 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 1fm1A13 PHE 121 HB3 -0.45 -0.01 -0.10 -0.04 3.06 2.46 1fm1A13 PHE 121 HD2 -0.13 0.04 -0.18 -0.04 7.28 6.97 1fm1A13 PHE 121 HE2 -0.00 -0.04 -0.13 -0.04 7.38 7.16 1fm1A13 PHE 121 HZ -0.15 -0.05 -0.14 -0.04 7.32 6.95 1fm1A13 GLY 122 H -0.12 0.46 -0.36 -0.55 8.43 7.87 1fm1A13 GLY 122 HA2 -0.76 -0.02 0.34 -0.51 4.01 3.07 1fm1A13 GLY 122 HA3 -0.38 0.02 0.28 -0.51 4.01 3.41 1fm1A13 HIS 123 H -0.31 0.39 -0.29 -0.55 8.41 7.65 1fm1A13 HIS 123 HA -0.18 0.25 0.45 -0.75 4.63 4.40 1fm1A13 HIS 123 HB2 -0.16 0.10 0.12 -0.04 3.26 3.28 1fm1A13 HIS 123 HB3 -0.15 -0.05 -0.02 -0.04 3.20 2.94 1fm1A13 HIS 123 HD2 -0.28 -0.00 -0.18 -0.04 6.97 6.46 1fm1A13 HIS 123 HE1 -1.74 -0.12 -0.11 -0.04 7.75 5.74 1fm1A13 SER 124 H -0.01 0.51 -0.16 -0.55 8.46 8.25 1fm1A13 SER 124 HA 0.10 0.01 0.37 -0.75 4.49 4.22 1fm1A13 SER 124 HB2 0.31 -0.07 0.07 -0.04 3.95 4.21 1fm1A13 SER 124 HB3 0.07 -0.00 0.06 -0.04 3.93 4.02 1fm1A13 LEU 125 H -0.05 0.43 -0.50 -0.55 8.37 7.70 1fm1A13 LEU 125 HA 0.35 0.02 0.52 -0.75 4.35 4.48 1fm1A13 LEU 125 HB2 -0.25 0.11 0.13 -0.04 1.64 1.58 1fm1A13 LEU 125 HB3 0.06 -0.05 0.13 -0.04 1.64 1.74 1fm1A13 LEU 125 HG -0.18 0.16 -0.05 -0.04 1.64 1.53 1fm1A13 LEU 125 HD13 -0.99 -0.04 -0.09 -0.04 0.93 -0.23 1fm1A13 LEU 125 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 1fm1A13 GLY 126 H 0.03 0.42 -0.61 -0.55 8.43 7.72 1fm1A13 GLY 126 HA2 -0.01 -0.07 0.29 -0.51 4.01 3.71 1fm1A13 GLY 126 HA3 -0.00 0.39 0.72 -0.51 4.01 4.61 1fm1A13 LEU 127 H -0.07 0.28 -0.10 -0.55 8.37 7.93 1fm1A13 LEU 127 HA -0.02 0.04 0.59 -0.75 4.35 4.20 1fm1A13 LEU 127 HB2 -0.21 0.16 0.00 -0.04 1.64 1.56 1fm1A13 LEU 127 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1fm1A13 LEU 127 HG -0.02 0.09 -0.17 -0.04 1.64 1.50 1fm1A13 LEU 127 HD13 -0.12 -0.03 0.01 -0.04 0.93 0.75 1fm1A13 LEU 127 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.70 1fm1A13 ASP 128 H -0.01 0.05 0.11 -0.55 8.40 8.01 1fm1A13 ASP 128 HA 0.01 0.17 0.68 -0.75 4.63 4.74 1fm1A13 ASP 128 HB2 0.03 0.03 0.05 -0.04 2.71 2.78 1fm1A13 ASP 128 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 1fm1A13 HIS 129 H 0.16 0.07 0.11 -0.55 8.41 8.20 1fm1A13 HIS 129 HA 0.08 0.14 0.40 -0.75 4.63 4.50 1fm1A13 HIS 129 HB2 0.06 -0.08 0.11 -0.04 3.26 3.31 1fm1A13 HIS 129 HB3 0.05 0.08 0.01 -0.04 3.20 3.31 1fm1A13 HIS 129 HD2 0.32 0.12 -0.10 -0.04 6.97 7.26 1fm1A13 HIS 129 HE1 -0.12 -0.01 0.01 -0.04 7.75 7.59 1fm1A13 SER 130 H 0.17 0.37 0.10 -0.55 8.46 8.55 1fm1A13 SER 130 HA 0.13 0.13 0.69 -0.75 4.49 4.69 1fm1A13 SER 130 HB2 0.13 0.08 -0.02 -0.04 3.95 4.09 1fm1A13 SER 130 HB3 0.21 0.02 -0.11 -0.04 3.93 4.01 1fm1A13 LYS 131 H 0.15 0.14 0.11 -0.55 8.42 8.26 1fm1A13 LYS 131 HA 0.21 0.22 0.67 -0.75 4.32 4.66 1fm1A13 LYS 131 HB2 0.12 -0.03 0.05 -0.04 1.87 1.96 1fm1A13 LYS 131 HB3 0.14 0.01 0.14 -0.04 1.79 2.03 1fm1A13 LYS 131 HG2 0.09 0.01 -0.12 -0.04 1.46 1.40 1fm1A13 LYS 131 HG3 0.07 -0.00 -0.01 -0.04 1.46 1.47 1fm1A13 LYS 131 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1fm1A13 LYS 131 HD3 0.01 0.09 -0.21 -0.04 1.68 1.54 1fm1A13 LYS 131 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.88 1fm1A13 LYS 131 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 1fm1A13 ASP 132 H 0.24 -0.01 -0.27 -0.55 8.40 7.82 1fm1A13 ASP 132 HA 0.09 0.22 0.66 -0.75 4.63 4.84 1fm1A13 ASP 132 HB2 0.09 0.03 0.07 -0.04 2.71 2.85 1fm1A13 ASP 132 HB3 0.11 -0.05 0.11 -0.04 2.70 2.83 1fm1A13 PRO 133 HA -1.86 0.16 0.33 -0.51 4.44 2.56 1fm1A13 PRO 133 HB2 -0.28 0.03 -0.02 -0.04 2.28 1.96 1fm1A13 PRO 133 HB3 -0.54 0.06 0.09 -0.04 2.02 1.59 1fm1A13 PRO 133 HG2 -0.11 -0.00 0.07 -0.04 2.03 1.95 1fm1A13 PRO 133 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 1fm1A13 PRO 133 HD2 -0.04 0.00 0.25 -0.04 3.68 3.85 1fm1A13 PRO 133 HD3 0.01 0.36 0.30 -0.04 3.65 4.27 1fm1A13 GLY 134 H -0.10 -0.01 -0.45 -0.55 8.43 7.33 1fm1A13 GLY 134 HA2 0.02 0.18 0.57 -0.51 4.01 4.28 1fm1A13 GLY 134 HA3 -0.00 -0.06 0.25 -0.51 4.01 3.69 1fm1A13 ALA 135 H 0.02 0.32 -0.43 -0.55 8.40 7.77 1fm1A13 ALA 135 HA 0.19 0.05 0.61 -0.75 4.34 4.44 1fm1A13 ALA 135 HB3 0.18 0.02 -0.00 -0.04 1.41 1.57 1fm1A13 LEU 136 H 0.22 0.11 0.13 -0.55 8.37 8.27 1fm1A13 LEU 136 HA 0.06 0.14 0.39 -0.75 4.35 4.18 1fm1A13 LEU 136 HB2 0.20 -0.03 0.02 -0.04 1.64 1.79 1fm1A13 LEU 136 HB3 0.08 0.06 -0.08 -0.04 1.64 1.66 1fm1A13 LEU 136 HG 0.12 -0.04 0.03 -0.04 1.64 1.71 1fm1A13 LEU 136 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.72 1fm1A13 LEU 136 HD23 -0.54 0.02 -0.08 -0.04 0.89 0.24 1fm1A13 MET 137 H 0.19 -0.02 -0.18 -0.55 8.47 7.92 1fm1A13 MET 137 HA -0.03 0.14 0.32 -0.75 4.52 4.19 1fm1A13 MET 137 HB2 0.05 -0.10 0.02 -0.04 2.15 2.07 1fm1A13 MET 137 HB3 -0.25 0.03 0.07 -0.04 2.03 1.85 1fm1A13 MET 137 HG2 -0.44 0.13 -0.01 -0.04 2.63 2.27 1fm1A13 MET 137 HG3 0.09 -0.11 0.00 -0.04 2.56 2.50 1fm1A13 MET 137 HE3 -0.88 0.11 -0.51 -0.04 2.10 0.77 1fm1A13 PHE 138 H 0.38 0.29 -1.31 -0.55 8.34 7.16 1fm1A13 PHE 138 HA 0.17 0.16 0.38 -0.75 4.62 4.58 1fm1A13 PHE 138 HB2 0.11 0.27 0.05 -0.04 3.15 3.53 1fm1A13 PHE 138 HB3 0.10 0.09 0.08 -0.04 3.06 3.29 1fm1A13 PHE 138 HD2 0.08 0.10 -0.20 -0.04 7.28 7.23 1fm1A13 PHE 138 HE2 0.06 0.03 -0.27 -0.04 7.38 7.16 1fm1A13 PHE 138 HZ 0.05 -0.03 -0.06 -0.04 7.32 7.23 1fm1A13 PRO 139 HA 0.18 0.07 0.30 -0.51 4.44 4.47 1fm1A13 PRO 139 HB2 -0.21 -0.02 -0.01 -0.04 2.28 2.01 1fm1A13 PRO 139 HB3 -0.26 0.00 0.10 -0.04 2.02 1.82 1fm1A13 PRO 139 HG2 -0.48 -0.02 0.02 -0.04 2.03 1.51 1fm1A13 PRO 139 HG3 -0.20 0.01 0.02 -0.04 2.03 1.82 1fm1A13 PRO 139 HD2 -1.24 0.05 0.20 -0.04 3.68 2.64 1fm1A13 PRO 139 HD3 -0.04 0.27 0.26 -0.04 3.65 4.09 1fm1A13 ILE 140 H -0.17 0.07 -0.69 -0.55 8.25 6.91 1fm1A13 ILE 140 HA 0.08 0.11 0.85 -0.75 4.18 4.47 1fm1A13 ILE 140 HB 0.33 -0.01 -0.03 -0.04 1.89 2.14 1fm1A13 ILE 140 HG12 0.00 0.03 -0.11 -0.04 1.49 1.38 1fm1A13 ILE 140 HG13 -0.20 -0.07 -0.29 -0.04 1.21 0.61 1fm1A13 ILE 140 HG23 0.17 0.02 -0.11 -0.04 0.93 0.97 1fm1A13 ILE 140 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.87 1fm1A13 TYR 141 H 0.25 0.08 0.10 -0.55 8.29 8.18 1fm1A13 TYR 141 HA 0.14 0.12 0.46 -0.75 4.56 4.53 1fm1A13 TYR 141 HB2 0.15 0.03 0.08 -0.04 3.06 3.28 1fm1A13 TYR 141 HB3 0.20 -0.05 0.13 -0.04 2.98 3.23 1fm1A13 TYR 141 HD2 0.14 0.01 -0.20 -0.04 7.15 7.07 1fm1A13 TYR 141 HE2 0.15 -0.01 -0.07 -0.04 6.85 6.87 1fm1A13 THR 142 H -0.43 0.26 0.21 -0.55 8.28 7.77 1fm1A13 THR 142 HA -0.01 0.07 0.75 -0.75 4.39 4.44 1fm1A13 THR 142 HB 0.05 0.04 -0.21 -0.04 4.32 4.16 1fm1A13 THR 142 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.08 1fm1A13 TYR 143 H 0.07 0.11 0.12 -0.55 8.29 8.05 1fm1A13 TYR 143 HA -0.16 0.05 0.62 -0.75 4.56 4.32 1fm1A13 TYR 143 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 1fm1A13 TYR 143 HB3 -0.02 -0.00 0.06 -0.04 2.98 2.98 1fm1A13 TYR 143 HD2 0.04 -0.01 -0.11 -0.04 7.15 7.02 1fm1A13 TYR 143 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 1fm1A13 THR 144 H -0.97 0.16 0.20 -0.55 8.28 7.13 1fm1A13 THR 144 HA -0.12 0.16 0.74 -0.75 4.39 4.41 1fm1A13 THR 144 HB -0.20 0.15 -0.25 -0.04 4.32 3.99 1fm1A13 THR 144 HG23 -0.50 -0.01 -0.20 -0.04 1.22 0.47 1fm1A13 GLY 145 H -0.03 0.20 0.10 -0.55 8.43 8.15 1fm1A13 GLY 145 HA2 -0.08 0.07 0.55 -0.51 4.01 4.04 1fm1A13 GLY 145 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 1fm1A13 LYS 146 H -0.20 0.26 0.26 -0.55 8.42 8.18 1fm1A13 LYS 146 HA -0.22 0.11 0.45 -0.75 4.32 3.90 1fm1A13 LYS 146 HB2 -0.23 -0.00 0.10 -0.04 1.87 1.70 1fm1A13 LYS 146 HB3 -0.45 0.05 0.13 -0.04 1.79 1.47 1fm1A13 LYS 146 HG2 -0.58 0.03 -0.02 -0.04 1.46 0.84 1fm1A13 LYS 146 HG3 -0.38 0.12 0.02 -0.04 1.46 1.18 1fm1A13 LYS 146 HD2 -0.10 -0.10 0.02 -0.04 1.69 1.46 1fm1A13 LYS 146 HD3 -0.14 0.05 0.06 -0.04 1.68 1.61 1fm1A13 LYS 146 HE2 -0.98 0.04 0.02 -0.04 2.99 2.03 1fm1A13 LYS 146 HE3 -0.11 -0.10 0.05 -0.04 2.99 2.79 1fm1A13 SER 147 H -0.17 -0.05 -0.64 -0.55 8.46 7.05 1fm1A13 SER 147 HA -0.33 0.08 0.37 -0.75 4.49 3.86 1fm1A13 SER 147 HB2 -0.23 -0.04 0.06 -0.04 3.95 3.70 1fm1A13 SER 147 HB3 -0.36 -0.03 0.02 -0.04 3.93 3.52 1fm1A13 HIS 148 H -0.15 0.09 -0.22 -0.55 8.41 7.58 1fm1A13 HIS 148 HA -0.04 0.23 0.59 -0.75 4.63 4.65 1fm1A13 HIS 148 HB2 -0.04 -0.05 -0.01 -0.04 3.26 3.12 1fm1A13 HIS 148 HB3 -0.05 0.03 0.11 -0.04 3.20 3.25 1fm1A13 HIS 148 HD2 -0.02 -0.03 -0.11 -0.04 6.97 6.76 1fm1A13 HIS 148 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 1fm1A13 PHE 149 H 0.04 0.06 -0.15 -0.55 8.34 7.75 1fm1A13 PHE 149 HA -0.06 -0.01 0.42 -0.75 4.62 4.21 1fm1A13 PHE 149 HB2 -0.13 0.16 0.04 -0.04 3.15 3.18 1fm1A13 PHE 149 HB3 -0.14 -0.02 0.02 -0.04 3.06 2.87 1fm1A13 PHE 149 HD2 -0.08 -0.05 -0.28 -0.04 7.28 6.83 1fm1A13 PHE 149 HE2 -0.09 -0.03 -0.13 -0.04 7.38 7.09 1fm1A13 PHE 149 HZ -0.04 0.08 0.04 -0.04 7.32 7.36 1fm1A13 MET 150 H -0.90 0.14 0.19 -0.55 8.47 7.35 1fm1A13 MET 150 HA -0.15 0.15 0.80 -0.75 4.52 4.57 1fm1A13 MET 150 HB2 -0.24 -0.07 0.03 -0.04 2.15 1.83 1fm1A13 MET 150 HB3 -0.16 0.05 -0.01 -0.04 2.03 1.87 1fm1A13 MET 150 HG2 -0.08 0.03 -0.08 -0.04 2.63 2.47 1fm1A13 MET 150 HG3 -0.09 0.19 -0.48 -0.04 2.56 2.14 1fm1A13 MET 150 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.99 1fm1A13 LEU 151 H -0.19 0.17 0.09 -0.55 8.37 7.90 1fm1A13 LEU 151 HA -0.09 -0.01 0.37 -0.75 4.35 3.88 1fm1A13 LEU 151 HB2 -0.12 0.03 0.11 -0.04 1.64 1.61 1fm1A13 LEU 151 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.44 1fm1A13 LEU 151 HG -0.36 -0.03 0.08 -0.04 1.64 1.29 1fm1A13 LEU 151 HD13 -0.38 0.03 -0.04 -0.04 0.93 0.50 1fm1A13 LEU 151 HD23 -1.05 -0.02 -0.03 -0.04 0.89 -0.25 1fm1A13 PRO 152 HA -0.12 0.18 0.40 -0.51 4.44 4.40 1fm1A13 PRO 152 HB2 -0.01 -0.20 0.07 -0.04 2.28 2.10 1fm1A13 PRO 152 HB3 -0.08 0.12 0.11 -0.04 2.02 2.14 1fm1A13 PRO 152 HG2 0.06 -0.16 -0.02 -0.04 2.03 1.87 1fm1A13 PRO 152 HG3 0.04 0.24 -0.34 -0.04 2.03 1.93 1fm1A13 PRO 152 HD2 0.05 -0.03 0.24 -0.04 3.68 3.89 1fm1A13 PRO 152 HD3 -0.06 0.35 0.25 -0.04 3.65 4.15 1fm1A13 ASP 153 H -0.03 0.17 0.16 -0.55 8.40 8.16 1fm1A13 ASP 153 HA 0.00 0.15 0.42 -0.75 4.63 4.45 1fm1A13 ASP 153 HB2 0.00 -0.06 0.14 -0.04 2.71 2.75 1fm1A13 ASP 153 HB3 0.01 0.06 0.03 -0.04 2.70 2.75 1fm1A13 ASP 154 H 0.02 0.05 -0.16 -0.55 8.40 7.77 1fm1A13 ASP 154 HA 0.05 0.11 0.36 -0.75 4.63 4.39 1fm1A13 ASP 154 HB2 0.05 0.01 0.09 -0.04 2.71 2.83 1fm1A13 ASP 154 HB3 0.07 -0.07 0.04 -0.04 2.70 2.71 1fm1A13 ASP 155 H 0.07 0.06 -0.33 -0.55 8.40 7.66 1fm1A13 ASP 155 HA 0.16 0.08 0.46 -0.75 4.63 4.57 1fm1A13 ASP 155 HB2 0.09 0.08 0.04 -0.04 2.71 2.88 1fm1A13 ASP 155 HB3 0.30 0.08 0.00 -0.04 2.70 3.04 1fm1A13 VAL 156 H 0.06 0.46 -0.22 -0.55 8.24 8.00 1fm1A13 VAL 156 HA 0.11 0.07 0.39 -0.75 4.13 3.94 1fm1A13 VAL 156 HB 0.03 -0.03 0.17 -0.04 2.12 2.25 1fm1A13 VAL 156 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1fm1A13 VAL 156 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 1fm1A13 GLN 157 H 0.06 0.65 -0.08 -0.55 8.47 8.55 1fm1A13 GLN 157 HA 0.06 0.03 0.40 -0.75 4.36 4.09 1fm1A13 GLN 157 HB2 0.05 0.07 0.12 -0.04 2.15 2.35 1fm1A13 GLN 157 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1fm1A13 GLN 157 HG2 0.04 0.05 0.08 -0.04 2.40 2.52 1fm1A13 GLN 157 HG3 0.03 -0.07 -0.01 -0.04 2.39 2.30 1fm1A13 GLN 157 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 1fm1A13 GLN 157 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1fm1A13 GLY 158 H 0.09 0.34 -0.30 -0.55 8.43 8.02 1fm1A13 GLY 158 HA2 0.06 0.04 0.48 -0.51 4.01 4.09 1fm1A13 GLY 158 HA3 0.08 0.02 0.33 -0.51 4.01 3.93 1fm1A13 ILE 159 H 0.16 0.65 0.08 -0.55 8.25 8.60 1fm1A13 ILE 159 HA 0.22 0.05 0.43 -0.75 4.18 4.12 1fm1A13 ILE 159 HB 0.29 -0.05 0.13 -0.04 1.89 2.23 1fm1A13 ILE 159 HG12 0.24 0.04 -0.05 -0.04 1.49 1.68 1fm1A13 ILE 159 HG13 0.21 -0.02 -0.06 -0.04 1.21 1.30 1fm1A13 ILE 159 HG23 0.21 0.05 0.07 -0.04 0.93 1.22 1fm1A13 ILE 159 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1fm1A13 GLN 160 H 0.13 0.53 -0.21 -0.55 8.47 8.37 1fm1A13 GLN 160 HA 0.14 0.02 0.41 -0.75 4.36 4.18 1fm1A13 GLN 160 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 1fm1A13 GLN 160 HB3 0.07 -0.09 0.01 -0.04 2.02 1.97 1fm1A13 GLN 160 HG2 0.09 0.04 0.05 -0.04 2.40 2.54 1fm1A13 GLN 160 HG3 0.10 0.07 0.14 -0.04 2.39 2.66 1fm1A13 GLN 160 HE21 0.05 0.07 0.01 -0.04 6.97 7.06 1fm1A13 GLN 160 HE22 0.04 -0.08 -0.03 -0.04 7.69 7.57 1fm1A13 SER 161 H 0.08 0.42 -0.29 -0.55 8.46 8.12 1fm1A13 SER 161 HA 0.04 -0.04 0.39 -0.75 4.49 4.13 1fm1A13 SER 161 HB2 0.02 -0.10 0.09 -0.04 3.95 3.92 1fm1A13 SER 161 HB3 0.04 0.10 0.21 -0.04 3.93 4.24 1fm1A13 LEU 162 H 0.07 0.34 -0.34 -0.55 8.37 7.89 1fm1A13 LEU 162 HA -0.08 0.08 0.63 -0.75 4.35 4.22 1fm1A13 LEU 162 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1fm1A13 LEU 162 HB3 -0.31 0.03 -0.02 -0.04 1.64 1.30 1fm1A13 LEU 162 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1fm1A13 LEU 162 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1fm1A13 LEU 162 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 1fm1A13 TYR 163 H 0.23 0.57 0.14 -0.55 8.29 8.68 1fm1A13 TYR 163 HA 0.05 0.11 0.64 -0.75 4.56 4.60 1fm1A13 TYR 163 HB2 0.07 0.10 0.11 -0.04 3.06 3.29 1fm1A13 TYR 163 HB3 0.05 -0.07 0.13 -0.04 2.98 3.04 1fm1A13 TYR 163 HD2 0.06 0.07 0.09 -0.04 7.15 7.33 1fm1A13 TYR 163 HE2 0.10 0.02 0.08 -0.04 6.85 7.01 1fm1A13 GLY 164 H 0.11 0.34 -0.34 -0.55 8.43 7.99 1fm1A13 GLY 164 HA2 0.06 0.05 0.17 -0.51 4.01 3.78 1fm1A13 GLY 164 HA3 0.07 0.06 0.47 -0.51 4.01 4.10