============================================================================= 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 -11.973 -3.452 -13.539 -99.200 -91.000 TRP6 4 1.020 -12.715 -1.185 -13.306 -99.200 -91.000 TYR 11 0.840 -3.889 5.501 -18.719 -99.200 -91.000 TYR 16 0.840 3.029 13.525 -15.297 -99.200 -91.000 HIS 22 0.900 6.326 16.166 -15.210 -99.200 -91.000 PHE 29 1.000 2.178 5.514 -13.873 -99.200 -91.000 PHE 33 1.000 -2.130 1.021 -17.588 -99.200 -91.000 TRP 36 1.040 -0.446 -6.058 -15.479 -99.200 -91.000 TRP6 36 1.020 -0.558 -8.265 -14.550 -99.200 -91.000 PHE 44 1.000 -5.675 -1.432 -19.557 -99.200 -91.000 HIS 48 0.900 -4.851 14.544 -24.254 -99.200 -91.000 PHE 58 1.000 3.532 9.506 -8.437 -99.200 -91.000 HIS 63 0.900 -2.398 9.375 1.257 -99.200 -91.000 PHE 66 1.000 -6.345 7.808 12.078 -99.200 -91.000 TYR 67 0.840 -4.521 5.331 4.035 -99.200 -91.000 PHE 69 1.000 0.786 5.549 2.796 -99.200 -91.000 HIS 78 0.900 -3.539 3.486 -0.609 -99.200 -91.000 PHE 80 1.000 -9.394 2.339 -0.783 -99.200 -91.000 TYR 86 0.840 -15.865 3.083 -2.830 -99.200 -91.000 HIS 91 0.900 -4.861 6.843 -3.067 -99.200 -91.000 PHE 92 1.000 1.693 4.467 -7.827 -99.200 -91.000 TRP 98 1.040 8.177 7.058 -5.806 -99.200 -91.000 TRP6 98 1.020 7.167 4.891 -5.645 -99.200 -91.000 TYR 105 0.840 11.165 0.556 -1.371 -99.200 -91.000 PHE 108 1.000 7.398 -2.756 -15.417 -99.200 -91.000 HIS 113 0.900 1.930 -6.628 -5.586 -99.200 -91.000 PHE 115 1.000 -1.853 0.092 -12.966 -99.200 -91.000 HIS 117 0.900 -2.632 -7.225 -5.043 -99.200 -91.000 HIS 123 0.900 -1.344 -9.784 -1.727 -99.200 -91.000 PHE 132 1.000 6.916 -14.101 -3.043 -99.200 -91.000 TYR 135 0.840 11.088 -3.292 -5.251 -99.200 -91.000 TYR 137 0.840 16.232 -3.967 -10.791 -99.200 -91.000 HIS 142 0.900 13.957 -9.896 -24.661 -99.200 -91.000 PHE 143 1.000 8.571 -10.353 -15.401 -99.200 -91.000 TYR 157 0.840 -10.201 -9.480 -16.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fm1A2 THR 7 H -0.04 0.32 -0.00 -0.55 8.28 8.00 1fm1A2 THR 7 HA -0.04 -0.05 0.19 -0.75 4.39 3.73 1fm1A2 THR 7 HB -0.03 -0.14 0.15 -0.04 4.32 4.26 1fm1A2 THR 7 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1fm1A2 LEU 8 H -0.05 0.07 0.12 -0.55 8.37 7.96 1fm1A2 LEU 8 HA -0.09 0.02 0.49 -0.75 4.35 4.03 1fm1A2 LEU 8 HB2 -0.06 0.01 0.13 -0.04 1.64 1.68 1fm1A2 LEU 8 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 1fm1A2 LEU 8 HG -0.05 -0.07 0.10 -0.04 1.64 1.59 1fm1A2 LEU 8 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1fm1A2 LEU 8 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1fm1A2 LYS 9 H -0.12 0.17 0.23 -0.55 8.42 8.14 1fm1A2 LYS 9 HA 0.01 0.15 0.47 -0.75 4.32 4.19 1fm1A2 LYS 9 HB2 -0.46 -0.02 0.05 -0.04 1.87 1.40 1fm1A2 LYS 9 HB3 -0.27 0.14 -0.17 -0.04 1.79 1.44 1fm1A2 LYS 9 HG2 -0.14 0.03 -0.08 -0.04 1.46 1.23 1fm1A2 LYS 9 HG3 -0.12 -0.01 -0.21 -0.04 1.46 1.08 1fm1A2 LYS 9 HD2 -0.42 0.03 -0.13 -0.04 1.69 1.13 1fm1A2 LYS 9 HD3 -0.28 -0.02 -0.08 -0.04 1.68 1.26 1fm1A2 LYS 9 HE2 -0.10 -0.04 0.01 -0.04 2.99 2.82 1fm1A2 LYS 9 HE3 -0.09 -0.09 -0.03 -0.04 2.99 2.73 1fm1A2 TRP 10 H 0.56 0.17 0.13 -0.55 7.97 8.29 1fm1A2 TRP 10 HA 0.04 0.02 0.52 -0.75 4.62 4.45 1fm1A2 TRP 10 HB2 0.21 0.06 0.14 -0.04 3.23 3.60 1fm1A2 TRP 10 HB3 0.07 -0.05 0.12 -0.04 3.23 3.33 1fm1A2 TRP 10 HD1 0.20 0.03 0.09 -0.04 7.22 7.50 1fm1A2 TRP 10 HE1 0.07 0.22 0.00 -0.04 10.20 10.45 1fm1A2 TRP 10 HE3 0.02 -0.04 0.05 -0.04 7.59 7.58 1fm1A2 TRP 10 HZ2 0.05 -0.00 -0.02 -0.04 7.44 7.43 1fm1A2 TRP 10 HZ3 0.00 0.01 0.04 -0.04 7.13 7.14 1fm1A2 TRP 10 HH2 0.02 0.11 -0.01 -0.04 7.19 7.27 1fm1A2 SER 11 H 0.18 0.11 0.18 -0.55 8.46 8.38 1fm1A2 SER 11 HA 0.09 0.23 0.70 -0.75 4.49 4.75 1fm1A2 SER 11 HB2 0.06 -0.04 0.11 -0.04 3.95 4.03 1fm1A2 SER 11 HB3 0.04 -0.02 0.20 -0.04 3.93 4.11 1fm1A2 LYS 12 H 0.27 0.16 -0.33 -0.55 8.42 7.96 1fm1A2 LYS 12 HA 0.07 0.14 0.72 -0.75 4.32 4.49 1fm1A2 LYS 12 HB2 0.04 -0.09 0.12 -0.04 1.87 1.89 1fm1A2 LYS 12 HB3 0.09 0.07 -0.14 -0.04 1.79 1.77 1fm1A2 LYS 12 HG2 0.28 -0.13 0.05 -0.04 1.46 1.62 1fm1A2 LYS 12 HG3 0.05 0.15 -0.11 -0.04 1.46 1.51 1fm1A2 LYS 12 HD2 0.15 -0.04 -0.02 -0.04 1.69 1.74 1fm1A2 LYS 12 HD3 0.22 0.02 0.04 -0.04 1.68 1.91 1fm1A2 LYS 12 HE2 0.01 0.20 0.10 -0.04 2.99 3.26 1fm1A2 LYS 12 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 1fm1A2 MET 13 H 0.00 0.16 0.12 -0.55 8.47 8.21 1fm1A2 MET 13 HA -0.10 0.17 0.60 -0.75 4.52 4.45 1fm1A2 MET 13 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.10 1fm1A2 MET 13 HB3 -0.10 0.16 0.11 -0.04 2.03 2.16 1fm1A2 MET 13 HG2 -0.00 0.04 -0.05 -0.04 2.63 2.58 1fm1A2 MET 13 HG3 0.01 0.04 -0.14 -0.04 2.56 2.43 1fm1A2 MET 13 HE3 0.14 0.05 -0.24 -0.04 2.10 2.00 1fm1A2 ASN 14 H -0.06 -0.00 -0.23 -0.55 8.53 7.68 1fm1A2 ASN 14 HA -0.18 0.19 0.88 -0.75 4.76 4.89 1fm1A2 ASN 14 HB2 -0.05 -0.04 0.14 -0.04 2.88 2.89 1fm1A2 ASN 14 HB3 -0.08 0.02 0.01 -0.04 2.79 2.70 1fm1A2 ASN 14 HD21 -0.10 0.09 0.02 -0.04 7.03 6.99 1fm1A2 ASN 14 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.59 1fm1A2 LEU 15 H -0.30 0.62 0.35 -0.55 8.37 8.50 1fm1A2 LEU 15 HA -0.21 0.09 0.82 -0.75 4.35 4.30 1fm1A2 LEU 15 HB2 -0.51 0.04 -0.06 -0.04 1.64 1.06 1fm1A2 LEU 15 HB3 -0.35 -0.03 0.01 -0.04 1.64 1.24 1fm1A2 LEU 15 HG -0.41 -0.07 -0.83 -0.04 1.64 0.29 1fm1A2 LEU 15 HD13 -0.72 -0.00 -0.12 -0.04 0.93 0.04 1fm1A2 LEU 15 HD23 -0.75 0.04 0.03 -0.04 0.89 0.17 1fm1A2 THR 16 H -0.10 0.15 0.27 -0.55 8.28 8.05 1fm1A2 THR 16 HA -0.10 0.19 1.01 -0.75 4.39 4.74 1fm1A2 THR 16 HB -0.15 0.11 0.12 -0.04 4.32 4.36 1fm1A2 THR 16 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 1fm1A2 TYR 17 H -0.45 0.46 0.29 -0.55 8.29 8.04 1fm1A2 TYR 17 HA -0.04 0.23 0.82 -0.75 4.56 4.83 1fm1A2 TYR 17 HB2 -0.02 0.07 0.05 -0.04 3.06 3.12 1fm1A2 TYR 17 HB3 -0.07 0.01 -0.20 -0.04 2.98 2.68 1fm1A2 TYR 17 HD2 -0.22 -0.01 -0.33 -0.04 7.15 6.55 1fm1A2 TYR 17 HE2 -0.21 0.01 -0.26 -0.04 6.85 6.34 1fm1A2 ARG 18 H 0.09 0.45 0.27 -0.55 8.46 8.72 1fm1A2 ARG 18 HA -0.11 0.12 0.83 -0.75 4.34 4.43 1fm1A2 ARG 18 HB2 -0.07 0.03 -0.23 -0.04 1.90 1.59 1fm1A2 ARG 18 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1fm1A2 ARG 18 HG2 -0.04 -0.02 -0.40 -0.04 1.67 1.17 1fm1A2 ARG 18 HG3 -0.06 0.13 -0.01 -0.04 1.67 1.69 1fm1A2 ARG 18 HD2 -0.03 0.06 -0.28 -0.04 3.22 2.92 1fm1A2 ARG 18 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.03 1fm1A2 ILE 19 H -0.04 0.19 0.11 -0.55 8.25 7.96 1fm1A2 ILE 19 HA -0.16 0.12 0.83 -0.75 4.18 4.22 1fm1A2 ILE 19 HB -0.19 0.00 0.11 -0.04 1.89 1.77 1fm1A2 ILE 19 HG12 -0.30 0.03 -0.06 -0.04 1.49 1.12 1fm1A2 ILE 19 HG13 0.02 -0.05 -0.06 -0.04 1.21 1.08 1fm1A2 ILE 19 HG23 -0.51 -0.02 -0.20 -0.04 0.93 0.15 1fm1A2 ILE 19 HD13 0.21 -0.01 -0.06 -0.04 0.88 0.98 1fm1A2 VAL 20 H -0.11 0.77 0.44 -0.55 8.24 8.80 1fm1A2 VAL 20 HA -0.04 0.06 0.49 -0.75 4.13 3.88 1fm1A2 VAL 20 HB -0.04 -0.01 0.26 -0.04 2.12 2.30 1fm1A2 VAL 20 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 1fm1A2 VAL 20 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.89 1fm1A2 ASN 21 H -0.12 0.22 0.12 -0.55 8.53 8.21 1fm1A2 ASN 21 HA -0.15 0.09 0.55 -0.75 4.76 4.50 1fm1A2 ASN 21 HB2 0.02 -0.01 0.13 -0.04 2.88 2.97 1fm1A2 ASN 21 HB3 0.01 0.11 -0.19 -0.04 2.79 2.68 1fm1A2 ASN 21 HD21 0.23 -0.09 0.09 -0.04 7.03 7.22 1fm1A2 ASN 21 HD22 0.05 0.08 0.02 -0.04 7.74 7.85 1fm1A2 TYR 22 H -0.01 0.11 0.10 -0.55 8.29 7.93 1fm1A2 TYR 22 HA -0.07 0.18 0.76 -0.75 4.56 4.67 1fm1A2 TYR 22 HB2 -0.91 0.05 0.06 -0.04 3.06 2.23 1fm1A2 TYR 22 HB3 -0.42 -0.06 0.15 -0.04 2.98 2.61 1fm1A2 TYR 22 HD2 -0.13 0.00 0.00 -0.04 7.15 6.98 1fm1A2 TYR 22 HE2 0.14 0.04 -0.05 -0.04 6.85 6.94 1fm1A2 THR 23 H -0.25 0.15 0.14 -0.55 8.28 7.78 1fm1A2 THR 23 HA -0.29 0.29 0.95 -0.75 4.39 4.59 1fm1A2 THR 23 HB -0.91 0.12 -0.01 -0.04 4.32 3.47 1fm1A2 THR 23 HG23 -0.44 0.01 0.02 -0.04 1.22 0.77 1fm1A2 PRO 24 HA 0.03 0.09 0.43 -0.51 4.44 4.49 1fm1A2 PRO 24 HB2 0.02 0.05 -0.00 -0.04 2.28 2.31 1fm1A2 PRO 24 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 1fm1A2 PRO 24 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 1fm1A2 PRO 24 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1fm1A2 PRO 24 HD2 -0.06 0.11 0.27 -0.04 3.68 3.96 1fm1A2 PRO 24 HD3 -0.05 0.20 0.22 -0.04 3.65 3.97 1fm1A2 ASP 25 H -0.01 0.05 -0.24 -0.55 8.40 7.65 1fm1A2 ASP 25 HA 0.05 0.05 0.40 -0.75 4.63 4.37 1fm1A2 ASP 25 HB2 0.11 -0.09 0.10 -0.04 2.71 2.79 1fm1A2 ASP 25 HB3 0.13 0.22 0.10 -0.04 2.70 3.11 1fm1A2 MET 26 H -0.00 0.15 -0.27 -0.55 8.47 7.80 1fm1A2 MET 26 HA 0.03 0.16 0.79 -0.75 4.52 4.74 1fm1A2 MET 26 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 1fm1A2 MET 26 HB3 0.03 -0.10 0.05 -0.04 2.03 1.97 1fm1A2 MET 26 HG2 0.05 0.02 0.02 -0.04 2.63 2.68 1fm1A2 MET 26 HG3 0.08 0.15 -0.47 -0.04 2.56 2.28 1fm1A2 MET 26 HE3 0.11 0.00 -0.25 -0.04 2.10 1.92 1fm1A2 THR 27 H 0.03 0.08 0.15 -0.55 8.28 7.98 1fm1A2 THR 27 HA 0.11 0.21 0.52 -0.75 4.39 4.48 1fm1A2 THR 27 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1fm1A2 THR 27 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 1fm1A2 HIS 28 H 0.27 0.22 0.20 -0.55 8.41 8.56 1fm1A2 HIS 28 HA -0.36 0.09 0.43 -0.75 4.63 4.04 1fm1A2 HIS 28 HB2 -0.30 -0.02 0.15 -0.04 3.26 3.04 1fm1A2 HIS 28 HB3 -0.92 0.06 0.04 -0.04 3.20 2.34 1fm1A2 HIS 28 HD2 -0.43 0.06 0.02 -0.04 6.97 6.58 1fm1A2 HIS 28 HE1 -0.01 0.08 -0.03 -0.04 7.75 7.75 1fm1A2 SER 29 H -0.01 0.10 -0.11 -0.55 8.46 7.89 1fm1A2 SER 29 HA 0.02 0.11 0.39 -0.75 4.49 4.25 1fm1A2 SER 29 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 1fm1A2 SER 29 HB3 0.01 0.07 0.00 -0.04 3.93 3.98 1fm1A2 GLU 30 H 0.02 0.07 -0.38 -0.55 8.60 7.76 1fm1A2 GLU 30 HA 0.02 0.09 0.40 -0.75 4.29 4.04 1fm1A2 GLU 30 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1fm1A2 GLU 30 HB3 0.02 0.00 -0.01 -0.04 1.99 1.97 1fm1A2 GLU 30 HG2 0.01 0.06 0.02 -0.04 2.34 2.40 1fm1A2 GLU 30 HG3 0.01 -0.08 0.03 -0.04 2.34 2.27 1fm1A2 VAL 31 H 0.03 0.39 -0.24 -0.55 8.24 7.86 1fm1A2 VAL 31 HA -0.05 0.02 0.39 -0.75 4.13 3.74 1fm1A2 VAL 31 HB 0.18 0.08 0.15 -0.04 2.12 2.49 1fm1A2 VAL 31 HG13 0.31 -0.00 -0.11 -0.04 0.97 1.12 1fm1A2 VAL 31 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1fm1A2 GLU 32 H 0.13 0.59 -0.11 -0.55 8.60 8.66 1fm1A2 GLU 32 HA 0.39 0.03 0.38 -0.75 4.29 4.34 1fm1A2 GLU 32 HB2 0.12 0.06 0.16 -0.04 2.09 2.38 1fm1A2 GLU 32 HB3 0.18 -0.00 -0.01 -0.04 1.99 2.12 1fm1A2 GLU 32 HG2 0.38 -0.01 0.01 -0.04 2.34 2.68 1fm1A2 GLU 32 HG3 0.19 0.14 0.06 -0.04 2.34 2.69 1fm1A2 LYS 33 H 0.08 0.45 -0.16 -0.55 8.42 8.24 1fm1A2 LYS 33 HA 0.09 0.03 0.40 -0.75 4.32 4.09 1fm1A2 LYS 33 HB2 0.02 -0.02 0.04 -0.04 1.87 1.88 1fm1A2 LYS 33 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 1fm1A2 LYS 33 HG2 0.03 0.16 0.21 -0.04 1.46 1.82 1fm1A2 LYS 33 HG3 0.01 0.04 -0.03 -0.04 1.46 1.45 1fm1A2 LYS 33 HD2 0.01 -0.06 0.04 -0.04 1.69 1.63 1fm1A2 LYS 33 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1fm1A2 LYS 33 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 1fm1A2 LYS 33 HE3 0.02 0.07 -0.15 -0.04 2.99 2.89 1fm1A2 ALA 34 H 0.01 0.34 -0.46 -0.55 8.40 7.74 1fm1A2 ALA 34 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1fm1A2 ALA 34 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1fm1A2 PHE 35 H -0.05 0.47 -0.14 -0.55 8.34 8.07 1fm1A2 PHE 35 HA -0.03 0.02 0.39 -0.75 4.62 4.24 1fm1A2 PHE 35 HB2 0.11 0.11 0.10 -0.04 3.15 3.42 1fm1A2 PHE 35 HB3 0.08 -0.01 -0.06 -0.04 3.06 3.03 1fm1A2 PHE 35 HD2 0.10 0.01 -0.07 -0.04 7.28 7.28 1fm1A2 PHE 35 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.11 1fm1A2 PHE 35 HZ -0.68 0.00 -0.10 -0.04 7.32 6.50 1fm1A2 LYS 36 H 0.22 0.46 -0.20 -0.55 8.42 8.35 1fm1A2 LYS 36 HA 0.26 0.02 0.37 -0.75 4.32 4.22 1fm1A2 LYS 36 HB2 0.12 0.08 0.15 -0.04 1.87 2.18 1fm1A2 LYS 36 HB3 0.12 -0.02 0.01 -0.04 1.79 1.86 1fm1A2 LYS 36 HG2 0.18 -0.01 0.00 -0.04 1.46 1.59 1fm1A2 LYS 36 HG3 0.21 0.16 0.04 -0.04 1.46 1.83 1fm1A2 LYS 36 HD2 0.11 -0.04 -0.08 -0.04 1.69 1.63 1fm1A2 LYS 36 HD3 0.10 0.00 -0.02 -0.04 1.68 1.72 1fm1A2 LYS 36 HE2 0.16 -0.01 -0.08 -0.04 2.99 3.02 1fm1A2 LYS 36 HE3 0.10 -0.03 -0.06 -0.04 2.99 2.96 1fm1A2 LYS 37 H 0.11 0.56 -0.22 -0.55 8.42 8.33 1fm1A2 LYS 37 HA 0.07 0.01 0.40 -0.75 4.32 4.05 1fm1A2 LYS 37 HB2 0.17 0.13 0.16 -0.04 1.87 2.29 1fm1A2 LYS 37 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 1fm1A2 LYS 37 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.38 1fm1A2 LYS 37 HG3 0.01 0.20 0.09 -0.04 1.46 1.72 1fm1A2 LYS 37 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.46 1fm1A2 LYS 37 HD3 -0.30 -0.03 -0.00 -0.04 1.68 1.31 1fm1A2 LYS 37 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1fm1A2 LYS 37 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.77 1fm1A2 ALA 38 H 0.15 0.40 -0.26 -0.55 8.40 8.14 1fm1A2 ALA 38 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1fm1A2 ALA 38 HB3 -0.22 0.03 0.02 -0.04 1.41 1.20 1fm1A2 PHE 39 H -0.20 0.51 -0.17 -0.55 8.34 7.93 1fm1A2 PHE 39 HA -0.33 0.03 0.39 -0.75 4.62 3.96 1fm1A2 PHE 39 HB2 -0.21 0.08 0.11 -0.04 3.15 3.09 1fm1A2 PHE 39 HB3 -0.41 -0.00 -0.02 -0.04 3.06 2.58 1fm1A2 PHE 39 HD2 -1.08 0.03 -0.15 -0.04 7.28 6.04 1fm1A2 PHE 39 HE2 -1.02 -0.02 -0.15 -0.04 7.38 6.15 1fm1A2 PHE 39 HZ -0.75 -0.01 -0.15 -0.04 7.32 6.37 1fm1A2 LYS 40 H 0.11 0.57 -0.16 -0.55 8.42 8.38 1fm1A2 LYS 40 HA 0.10 0.03 0.38 -0.75 4.32 4.08 1fm1A2 LYS 40 HB2 0.07 0.01 0.11 -0.04 1.87 2.01 1fm1A2 LYS 40 HB3 0.05 0.08 0.18 -0.04 1.79 2.06 1fm1A2 LYS 40 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 1fm1A2 LYS 40 HG3 0.02 0.01 -0.23 -0.04 1.46 1.23 1fm1A2 LYS 40 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 1fm1A2 LYS 40 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 1fm1A2 LYS 40 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1fm1A2 LYS 40 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1fm1A2 VAL 41 H 0.01 0.55 -0.15 -0.55 8.24 8.09 1fm1A2 VAL 41 HA -0.08 0.02 0.41 -0.75 4.13 3.73 1fm1A2 VAL 41 HB -0.29 0.13 0.14 -0.04 2.12 2.06 1fm1A2 VAL 41 HG13 -0.44 -0.04 -0.09 -0.04 0.97 0.37 1fm1A2 VAL 41 HG23 0.09 0.05 0.04 -0.04 0.95 1.08 1fm1A2 TRP 42 H -0.02 0.39 -0.27 -0.55 7.97 7.52 1fm1A2 TRP 42 HA 0.01 0.02 0.54 -0.75 4.62 4.44 1fm1A2 TRP 42 HB2 -0.13 0.06 0.11 -0.04 3.23 3.23 1fm1A2 TRP 42 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.12 1fm1A2 TRP 42 HD1 -0.33 0.09 -0.09 -0.04 7.22 6.85 1fm1A2 TRP 42 HE1 -0.08 -0.03 0.05 -0.04 10.20 10.11 1fm1A2 TRP 42 HE3 0.01 0.04 0.01 -0.04 7.59 7.61 1fm1A2 TRP 42 HZ2 -0.04 0.05 -0.06 -0.04 7.44 7.35 1fm1A2 TRP 42 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 1fm1A2 TRP 42 HH2 -0.01 -0.10 -0.02 -0.04 7.19 7.01 1fm1A2 SER 43 H 0.22 0.85 0.02 -0.55 8.46 9.00 1fm1A2 SER 43 HA 0.24 0.07 0.51 -0.75 4.49 4.55 1fm1A2 SER 43 HB2 0.20 0.06 0.14 -0.04 3.95 4.31 1fm1A2 SER 43 HB3 0.37 -0.05 0.09 -0.04 3.93 4.31 1fm1A2 ASP 44 H 0.08 0.31 -0.53 -0.55 8.40 7.72 1fm1A2 ASP 44 HA 0.04 -0.01 0.41 -0.75 4.63 4.32 1fm1A2 ASP 44 HB2 -0.01 0.15 0.13 -0.04 2.71 2.94 1fm1A2 ASP 44 HB3 0.00 -0.10 0.02 -0.04 2.70 2.58 1fm1A2 VAL 45 H 0.09 0.27 -0.30 -0.55 8.24 7.74 1fm1A2 VAL 45 HA 0.05 0.14 0.75 -0.75 4.13 4.31 1fm1A2 VAL 45 HB 0.07 -0.04 0.16 -0.04 2.12 2.26 1fm1A2 VAL 45 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1fm1A2 VAL 45 HG23 0.16 0.02 -0.01 -0.04 0.95 1.07 1fm1A2 THR 46 H 0.08 0.43 -0.44 -0.55 8.28 7.79 1fm1A2 THR 46 HA 0.04 0.16 0.70 -0.75 4.39 4.53 1fm1A2 THR 46 HB -0.12 -0.04 0.04 -0.04 4.32 4.16 1fm1A2 THR 46 HG23 0.09 0.04 -0.25 -0.04 1.22 1.06 1fm1A2 PRO 47 HA -0.01 0.12 0.41 -0.51 4.44 4.45 1fm1A2 PRO 47 HB2 -0.02 -0.04 0.13 -0.04 2.28 2.31 1fm1A2 PRO 47 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 1fm1A2 PRO 47 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 1fm1A2 PRO 47 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1fm1A2 PRO 47 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1fm1A2 PRO 47 HD3 0.04 0.16 0.09 -0.04 3.65 3.89 1fm1A2 LEU 48 H -0.09 0.05 -0.93 -0.55 8.37 6.85 1fm1A2 LEU 48 HA -0.29 0.07 0.52 -0.75 4.35 3.90 1fm1A2 LEU 48 HB2 -0.21 -0.00 -0.04 -0.04 1.64 1.35 1fm1A2 LEU 48 HB3 -0.82 -0.01 -0.10 -0.04 1.64 0.67 1fm1A2 LEU 48 HG -0.25 -0.06 -0.07 -0.04 1.64 1.22 1fm1A2 LEU 48 HD13 -0.33 0.00 -0.07 -0.04 0.93 0.49 1fm1A2 LEU 48 HD23 -0.24 0.00 -0.04 -0.04 0.89 0.57 1fm1A2 ASN 49 H -0.42 0.69 0.38 -0.55 8.53 8.63 1fm1A2 ASN 49 HA -0.21 0.12 0.87 -0.75 4.76 4.79 1fm1A2 ASN 49 HB2 -0.20 -0.02 0.26 -0.04 2.88 2.88 1fm1A2 ASN 49 HB3 -0.14 -0.06 0.02 -0.04 2.79 2.57 1fm1A2 ASN 49 HD21 -0.09 -0.09 -0.01 -0.04 7.03 6.81 1fm1A2 ASN 49 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 1fm1A2 PHE 50 H -0.05 0.20 0.10 -0.55 8.34 8.04 1fm1A2 PHE 50 HA -0.17 0.32 0.87 -0.75 4.62 4.88 1fm1A2 PHE 50 HB2 -0.29 -0.03 0.08 -0.04 3.15 2.88 1fm1A2 PHE 50 HB3 -0.48 -0.05 -0.11 -0.04 3.06 2.37 1fm1A2 PHE 50 HD2 -0.22 0.00 -0.15 -0.04 7.28 6.87 1fm1A2 PHE 50 HE2 -0.11 0.05 -0.16 -0.04 7.38 7.12 1fm1A2 PHE 50 HZ -0.13 0.03 -0.16 -0.04 7.32 7.02 1fm1A2 THR 51 H -0.06 0.51 0.34 -0.55 8.28 8.51 1fm1A2 THR 51 HA -0.07 0.12 0.92 -0.75 4.39 4.60 1fm1A2 THR 51 HB -0.12 -0.01 0.09 -0.04 4.32 4.25 1fm1A2 THR 51 HG23 -0.09 0.00 -0.09 -0.04 1.22 1.00 1fm1A2 ARG 52 H -0.23 0.14 0.14 -0.55 8.46 7.96 1fm1A2 ARG 52 HA -1.17 0.18 0.71 -0.75 4.34 3.31 1fm1A2 ARG 52 HB2 -0.32 -0.02 0.05 -0.04 1.90 1.57 1fm1A2 ARG 52 HB3 -0.27 -0.03 0.08 -0.04 1.80 1.54 1fm1A2 ARG 52 HG2 -0.54 0.12 0.07 -0.04 1.67 1.28 1fm1A2 ARG 52 HG3 -0.08 -0.07 -0.04 -0.04 1.67 1.44 1fm1A2 ARG 52 HD2 -0.33 -0.08 -0.20 -0.04 3.22 2.57 1fm1A2 ARG 52 HD3 -0.38 0.05 -0.73 -0.04 3.22 2.12 1fm1A2 LEU 53 H -0.41 0.47 0.29 -0.55 8.37 8.18 1fm1A2 LEU 53 HA -0.15 0.08 0.82 -0.75 4.35 4.35 1fm1A2 LEU 53 HB2 -0.13 0.02 -0.05 -0.04 1.64 1.44 1fm1A2 LEU 53 HB3 -0.07 0.10 -0.05 -0.04 1.64 1.59 1fm1A2 LEU 53 HG -0.19 0.01 -0.18 -0.04 1.64 1.25 1fm1A2 LEU 53 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1fm1A2 LEU 53 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1fm1A2 HIS 54 H 0.02 0.14 0.15 -0.55 8.41 8.17 1fm1A2 HIS 54 HA -0.01 0.05 0.42 -0.75 4.63 4.33 1fm1A2 HIS 54 HB2 -0.02 -0.03 0.14 -0.04 3.26 3.31 1fm1A2 HIS 54 HB3 -0.00 0.00 0.03 -0.04 3.20 3.18 1fm1A2 HIS 54 HD2 -0.03 0.02 0.08 -0.04 6.97 6.99 1fm1A2 HIS 54 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1fm1A2 ASP 55 H 0.06 0.09 -0.06 -0.55 8.40 7.94 1fm1A2 ASP 55 HA 0.02 0.21 0.66 -0.75 4.63 4.76 1fm1A2 ASP 55 HB2 0.04 -0.05 -0.06 -0.04 2.71 2.59 1fm1A2 ASP 55 HB3 0.02 -0.06 0.07 -0.04 2.70 2.69 1fm1A2 GLY 56 H 0.01 0.09 0.08 -0.55 8.43 8.06 1fm1A2 GLY 56 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1fm1A2 GLY 56 HA3 -0.00 0.17 0.62 -0.51 4.01 4.29 1fm1A2 ILE 57 H 0.00 0.10 0.11 -0.55 8.25 7.91 1fm1A2 ILE 57 HA 0.00 0.10 0.67 -0.75 4.18 4.20 1fm1A2 ILE 57 HB 0.01 -0.03 0.09 -0.04 1.89 1.93 1fm1A2 ILE 57 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 1fm1A2 ILE 57 HG13 0.01 -0.14 -0.05 -0.04 1.21 0.98 1fm1A2 ILE 57 HG23 0.02 0.05 -0.06 -0.04 0.93 0.89 1fm1A2 ILE 57 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1fm1A2 ALA 58 H 0.01 0.11 0.01 -0.55 8.40 7.98 1fm1A2 ALA 58 HA -0.02 0.16 0.65 -0.75 4.34 4.38 1fm1A2 ALA 58 HB3 -0.03 -0.00 -0.41 -0.04 1.41 0.93 1fm1A2 ASP 59 H 0.00 0.06 0.09 -0.55 8.40 8.01 1fm1A2 ASP 59 HA 0.11 0.11 0.45 -0.75 4.63 4.55 1fm1A2 ASP 59 HB2 -0.06 0.02 0.33 -0.04 2.71 2.95 1fm1A2 ASP 59 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 1fm1A2 ILE 60 H 0.07 0.33 0.08 -0.55 8.25 8.19 1fm1A2 ILE 60 HA 0.14 0.49 0.81 -0.75 4.18 4.87 1fm1A2 ILE 60 HB 0.18 -0.08 0.06 -0.04 1.89 2.02 1fm1A2 ILE 60 HG12 0.28 0.04 -0.19 -0.04 1.49 1.58 1fm1A2 ILE 60 HG13 0.07 -0.10 -0.33 -0.04 1.21 0.81 1fm1A2 ILE 60 HG23 0.21 -0.02 -0.33 -0.04 0.93 0.75 1fm1A2 ILE 60 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 1fm1A2 MET 61 H 0.09 0.41 0.20 -0.55 8.47 8.62 1fm1A2 MET 61 HA 0.04 0.06 0.97 -0.75 4.52 4.84 1fm1A2 MET 61 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1fm1A2 MET 61 HB3 0.03 -0.03 0.05 -0.04 2.03 2.05 1fm1A2 MET 61 HG2 0.06 0.24 0.16 -0.04 2.63 3.06 1fm1A2 MET 61 HG3 0.08 -0.14 0.19 -0.04 2.56 2.65 1fm1A2 MET 61 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1fm1A2 ILE 62 H -0.04 0.59 0.39 -0.55 8.25 8.64 1fm1A2 ILE 62 HA -0.02 0.32 0.99 -0.75 4.18 4.72 1fm1A2 ILE 62 HB -0.33 -0.10 0.13 -0.04 1.89 1.55 1fm1A2 ILE 62 HG12 -0.08 0.07 -0.16 -0.04 1.49 1.28 1fm1A2 ILE 62 HG13 -0.03 -0.01 -0.31 -0.04 1.21 0.82 1fm1A2 ILE 62 HG23 -0.57 0.00 -0.10 -0.04 0.93 0.22 1fm1A2 ILE 62 HD13 -0.66 -0.02 -0.13 -0.04 0.88 0.03 1fm1A2 SER 63 H -0.03 0.58 0.38 -0.55 8.46 8.85 1fm1A2 SER 63 HA -0.09 0.06 0.80 -0.75 4.49 4.51 1fm1A2 SER 63 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1fm1A2 SER 63 HB3 -0.02 0.02 -0.25 -0.04 3.93 3.64 1fm1A2 PHE 64 H 0.20 0.18 0.16 -0.55 8.34 8.33 1fm1A2 PHE 64 HA 0.12 0.07 0.97 -0.75 4.62 5.03 1fm1A2 PHE 64 HB2 -0.04 0.02 0.15 -0.04 3.15 3.24 1fm1A2 PHE 64 HB3 -0.00 0.04 0.02 -0.04 3.06 3.07 1fm1A2 PHE 64 HD2 -0.24 0.07 -0.14 -0.04 7.28 6.93 1fm1A2 PHE 64 HE2 -0.68 0.04 -0.04 -0.04 7.38 6.66 1fm1A2 PHE 64 HZ -0.39 -0.05 -0.09 -0.04 7.32 6.75 1fm1A2 GLY 65 H 0.22 0.55 0.38 -0.55 8.43 9.05 1fm1A2 GLY 65 HA2 -0.03 0.17 0.82 -0.51 4.01 4.46 1fm1A2 GLY 65 HA3 0.16 0.02 0.32 -0.51 4.01 4.00 1fm1A2 ILE 66 H -0.29 0.31 0.17 -0.55 8.25 7.89 1fm1A2 ILE 66 HA -0.04 0.02 0.81 -0.75 4.18 4.21 1fm1A2 ILE 66 HB -0.07 0.06 0.02 -0.04 1.89 1.86 1fm1A2 ILE 66 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.40 1fm1A2 ILE 66 HG13 0.01 0.00 -0.61 -0.04 1.21 0.58 1fm1A2 ILE 66 HG23 -0.02 -0.04 0.02 -0.04 0.93 0.86 1fm1A2 ILE 66 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1fm1A2 LYS 67 H -0.04 0.09 0.10 -0.55 8.42 8.02 1fm1A2 LYS 67 HA 0.07 -0.03 0.36 -0.75 4.32 3.96 1fm1A2 LYS 67 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1fm1A2 LYS 67 HB3 0.00 -0.09 0.13 -0.04 1.79 1.80 1fm1A2 LYS 67 HG2 0.01 0.03 -0.00 -0.04 1.46 1.45 1fm1A2 LYS 67 HG3 0.01 0.04 -0.16 -0.04 1.46 1.31 1fm1A2 LYS 67 HD2 0.09 -0.28 0.06 -0.04 1.69 1.51 1fm1A2 LYS 67 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1fm1A2 LYS 67 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1fm1A2 LYS 67 HE3 0.01 0.30 -0.10 -0.04 2.99 3.16 1fm1A2 GLU 68 H 0.01 -0.01 -0.04 -0.55 8.60 8.00 1fm1A2 GLU 68 HA 0.00 0.02 0.57 -0.75 4.29 4.12 1fm1A2 GLU 68 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 1fm1A2 GLU 68 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 1fm1A2 GLU 68 HG2 -0.02 -0.11 0.04 -0.04 2.34 2.21 1fm1A2 GLU 68 HG3 -0.03 0.04 -0.13 -0.04 2.34 2.17 1fm1A2 HIS 69 H 0.07 0.19 0.21 -0.55 8.41 8.34 1fm1A2 HIS 69 HA 0.07 0.13 0.77 -0.75 4.63 4.85 1fm1A2 HIS 69 HB2 -0.05 0.07 -0.06 -0.04 3.26 3.18 1fm1A2 HIS 69 HB3 0.33 -0.18 0.03 -0.04 3.20 3.34 1fm1A2 HIS 69 HD2 0.17 -0.05 0.00 -0.04 6.97 7.05 1fm1A2 HIS 69 HE1 -0.05 -0.10 -0.26 -0.04 7.75 7.29 1fm1A2 GLY 70 H 0.22 0.11 0.12 -0.55 8.43 8.34 1fm1A2 GLY 70 HA2 0.10 0.06 0.39 -0.51 4.01 4.05 1fm1A2 GLY 70 HA3 0.13 -0.01 0.32 -0.51 4.01 3.94 1fm1A2 ASP 71 H 0.34 -0.03 -0.17 -0.55 8.40 7.98 1fm1A2 ASP 71 HA 0.19 0.11 0.50 -0.75 4.63 4.66 1fm1A2 ASP 71 HB2 0.34 -0.02 -0.08 -0.04 2.71 2.92 1fm1A2 ASP 71 HB3 0.17 0.04 -0.06 -0.04 2.70 2.82 1fm1A2 PHE 72 H 0.30 0.12 0.07 -0.55 8.34 8.28 1fm1A2 PHE 72 HA 0.11 0.12 0.68 -0.75 4.62 4.77 1fm1A2 PHE 72 HB2 0.06 0.02 0.09 -0.04 3.15 3.28 1fm1A2 PHE 72 HB3 0.07 -0.02 0.23 -0.04 3.06 3.29 1fm1A2 PHE 72 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 1fm1A2 PHE 72 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 1fm1A2 PHE 72 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1fm1A2 TYR 73 H -0.24 0.22 0.03 -0.55 8.29 7.75 1fm1A2 TYR 73 HA -0.28 0.06 0.38 -0.75 4.56 3.96 1fm1A2 TYR 73 HB2 -0.21 0.00 0.11 -0.04 3.06 2.92 1fm1A2 TYR 73 HB3 -0.06 0.09 -0.35 -0.04 2.98 2.62 1fm1A2 TYR 73 HD2 -0.27 -0.03 -0.36 -0.04 7.15 6.45 1fm1A2 TYR 73 HE2 -0.53 -0.08 -0.14 -0.04 6.85 6.06 1fm1A2 PRO 74 HA -0.23 0.16 0.36 -0.51 4.44 4.22 1fm1A2 PRO 74 HB2 -0.16 0.13 -0.04 -0.04 2.28 2.18 1fm1A2 PRO 74 HB3 -0.13 -0.05 0.05 -0.04 2.02 1.85 1fm1A2 PRO 74 HG2 -0.38 0.05 0.03 -0.04 2.03 1.69 1fm1A2 PRO 74 HG3 -0.36 0.01 0.07 -0.04 2.03 1.72 1fm1A2 PRO 74 HD2 -0.86 0.15 0.04 -0.04 3.68 2.97 1fm1A2 PRO 74 HD3 -0.68 -0.02 0.21 -0.04 3.65 3.11 1fm1A2 PHE 75 H 0.21 0.07 0.17 -0.55 8.34 8.24 1fm1A2 PHE 75 HA -0.14 0.19 0.64 -0.75 4.62 4.56 1fm1A2 PHE 75 HB2 -0.06 -0.08 0.14 -0.04 3.15 3.11 1fm1A2 PHE 75 HB3 -0.06 -0.06 0.20 -0.04 3.06 3.10 1fm1A2 PHE 75 HD2 -0.11 0.12 0.05 -0.04 7.28 7.30 1fm1A2 PHE 75 HE2 -0.32 -0.01 -0.22 -0.04 7.38 6.79 1fm1A2 PHE 75 HZ -0.10 -0.06 -0.22 -0.04 7.32 6.90 1fm1A2 ASP 76 H 0.12 0.17 0.14 -0.55 8.40 8.29 1fm1A2 ASP 76 HA 0.00 0.18 0.69 -0.75 4.63 4.75 1fm1A2 ASP 76 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1fm1A2 ASP 76 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.68 1fm1A2 GLY 77 H 0.10 0.05 -0.13 -0.55 8.43 7.91 1fm1A2 GLY 77 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 1fm1A2 GLY 77 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 1fm1A2 PRO 78 HA -0.04 0.05 0.36 -0.51 4.44 4.30 1fm1A2 PRO 78 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.20 1fm1A2 PRO 78 HB3 -0.02 0.15 0.00 -0.04 2.02 2.12 1fm1A2 PRO 78 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1fm1A2 PRO 78 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1fm1A2 PRO 78 HD2 0.00 0.17 0.18 -0.04 3.68 3.99 1fm1A2 PRO 78 HD3 0.00 0.11 0.20 -0.04 3.65 3.92 1fm1A2 SER 79 H 0.01 0.08 -0.02 -0.55 8.46 7.98 1fm1A2 SER 79 HA -0.10 0.10 0.43 -0.75 4.49 4.16 1fm1A2 SER 79 HB2 0.08 -0.02 0.07 -0.04 3.95 4.05 1fm1A2 SER 79 HB3 0.09 -0.02 0.05 -0.04 3.93 4.02 1fm1A2 GLY 80 H -0.07 0.11 0.06 -0.55 8.43 7.99 1fm1A2 GLY 80 HA2 -0.03 0.03 0.28 -0.51 4.01 3.79 1fm1A2 GLY 80 HA3 -0.01 0.10 0.70 -0.51 4.01 4.29 1fm1A2 LEU 81 H 0.03 0.12 0.07 -0.55 8.37 8.03 1fm1A2 LEU 81 HA 0.01 0.06 0.48 -0.75 4.35 4.16 1fm1A2 LEU 81 HB2 0.11 -0.08 0.18 -0.04 1.64 1.81 1fm1A2 LEU 81 HB3 0.17 0.03 0.00 -0.04 1.64 1.80 1fm1A2 LEU 81 HG -0.07 -0.05 0.03 -0.04 1.64 1.51 1fm1A2 LEU 81 HD13 -0.29 0.01 0.01 -0.04 0.93 0.62 1fm1A2 LEU 81 HD23 -0.07 0.02 0.01 -0.04 0.89 0.81 1fm1A2 LEU 82 H -0.02 0.24 0.30 -0.55 8.37 8.35 1fm1A2 LEU 82 HA -0.05 0.11 0.48 -0.75 4.35 4.14 1fm1A2 LEU 82 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1fm1A2 LEU 82 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 1fm1A2 LEU 82 HG -0.24 0.24 0.14 -0.04 1.64 1.75 1fm1A2 LEU 82 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.64 1fm1A2 LEU 82 HD23 -1.18 -0.02 -0.10 -0.04 0.89 -0.46 1fm1A2 ALA 83 H 0.11 0.17 -0.08 -0.55 8.40 8.05 1fm1A2 ALA 83 HA 0.14 0.02 0.34 -0.75 4.34 4.09 1fm1A2 ALA 83 HB3 -0.40 0.02 0.05 -0.04 1.41 1.05 1fm1A2 HIS 84 H -0.18 0.48 0.27 -0.55 8.41 8.44 1fm1A2 HIS 84 HA -0.15 0.11 0.56 -0.75 4.63 4.40 1fm1A2 HIS 84 HB2 -0.22 0.04 0.07 -0.04 3.26 3.11 1fm1A2 HIS 84 HB3 -0.06 0.08 -0.24 -0.04 3.20 2.93 1fm1A2 HIS 84 HD2 0.28 -0.06 -0.21 -0.04 6.97 6.93 1fm1A2 HIS 84 HE1 0.24 -0.01 -0.15 -0.04 7.75 7.79 1fm1A2 ALA 85 H -0.20 0.26 0.20 -0.55 8.40 8.12 1fm1A2 ALA 85 HA -0.31 0.10 0.78 -0.75 4.34 4.16 1fm1A2 ALA 85 HB3 -0.16 0.01 0.05 -0.04 1.41 1.27 1fm1A2 PHE 86 H 0.16 0.23 0.23 -0.55 8.34 8.41 1fm1A2 PHE 86 HA -0.04 0.17 0.82 -0.75 4.62 4.81 1fm1A2 PHE 86 HB2 -0.00 0.01 0.09 -0.04 3.15 3.21 1fm1A2 PHE 86 HB3 0.07 0.06 0.00 -0.04 3.06 3.16 1fm1A2 PHE 86 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.05 1fm1A2 PHE 86 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.16 1fm1A2 PHE 86 HZ -0.19 -0.03 -0.10 -0.04 7.32 6.96 1fm1A2 PRO 87 HA -0.00 0.14 0.37 -0.51 4.44 4.44 1fm1A2 PRO 87 HB2 -0.06 0.11 0.02 -0.04 2.28 2.31 1fm1A2 PRO 87 HB3 -0.04 0.05 0.11 -0.04 2.02 2.11 1fm1A2 PRO 87 HG2 0.08 0.00 0.03 -0.04 2.03 2.10 1fm1A2 PRO 87 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1fm1A2 PRO 87 HD2 0.18 0.03 0.20 -0.04 3.68 4.05 1fm1A2 PRO 87 HD3 -0.07 0.18 0.20 -0.04 3.65 3.92 1fm1A2 PRO 88 HA -0.31 0.03 0.35 -0.51 4.44 4.01 1fm1A2 PRO 88 HB2 -0.87 0.01 -0.06 -0.04 2.28 1.31 1fm1A2 PRO 88 HB3 -2.05 0.04 0.08 -0.04 2.02 0.04 1fm1A2 PRO 88 HG2 -0.48 -0.01 -0.01 -0.04 2.03 1.48 1fm1A2 PRO 88 HG3 -0.88 0.11 -0.01 -0.04 2.03 1.21 1fm1A2 PRO 88 HD2 -0.15 0.05 0.19 -0.04 3.68 3.73 1fm1A2 PRO 88 HD3 -0.07 0.27 0.22 -0.04 3.65 4.02 1fm1A2 GLY 89 H -0.29 0.31 0.02 -0.55 8.43 7.92 1fm1A2 GLY 89 HA2 -0.25 0.11 0.48 -0.51 4.01 3.84 1fm1A2 GLY 89 HA3 -0.53 -0.07 0.26 -0.51 4.01 3.16 1fm1A2 PRO 90 HA -0.08 0.11 0.40 -0.51 4.44 4.36 1fm1A2 PRO 90 HB2 -0.01 -0.10 0.19 -0.04 2.28 2.31 1fm1A2 PRO 90 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 1fm1A2 PRO 90 HG2 0.12 -0.01 0.13 -0.04 2.03 2.23 1fm1A2 PRO 90 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1fm1A2 PRO 90 HD2 -0.52 0.04 0.18 -0.04 3.68 3.34 1fm1A2 PRO 90 HD3 -0.13 0.19 0.19 -0.04 3.65 3.87 1fm1A2 ASN 91 H -0.11 -0.08 0.09 -0.55 8.53 7.89 1fm1A2 ASN 91 HA -0.03 0.33 0.87 -0.75 4.76 5.17 1fm1A2 ASN 91 HB2 0.05 -0.13 0.12 -0.04 2.88 2.87 1fm1A2 ASN 91 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 1fm1A2 ASN 91 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.97 1fm1A2 ASN 91 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1fm1A2 TYR 92 H 0.07 -0.07 0.12 -0.55 8.29 7.85 1fm1A2 TYR 92 HA -0.08 0.07 0.38 -0.75 4.56 4.18 1fm1A2 TYR 92 HB2 -0.22 0.01 0.01 -0.04 3.06 2.83 1fm1A2 TYR 92 HB3 -0.09 -0.04 0.11 -0.04 2.98 2.92 1fm1A2 TYR 92 HD2 -0.14 -0.01 -0.15 -0.04 7.15 6.80 1fm1A2 TYR 92 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1fm1A2 GLY 93 H -1.35 -0.19 -0.34 -0.55 8.43 6.01 1fm1A2 GLY 93 HA2 -0.10 0.02 0.26 -0.51 4.01 3.68 1fm1A2 GLY 93 HA3 -0.46 0.03 0.08 -0.51 4.01 3.14 1fm1A2 GLY 94 H 0.03 0.40 -0.10 -0.55 8.43 8.21 1fm1A2 GLY 94 HA2 0.26 -0.03 0.32 -0.51 4.01 4.04 1fm1A2 GLY 94 HA3 0.21 0.17 0.53 -0.51 4.01 4.42 1fm1A2 ASP 95 H 0.09 0.19 0.21 -0.55 8.40 8.35 1fm1A2 ASP 95 HA 0.08 0.05 0.76 -0.75 4.63 4.77 1fm1A2 ASP 95 HB2 0.15 -0.08 0.08 -0.04 2.71 2.81 1fm1A2 ASP 95 HB3 0.07 0.28 -0.24 -0.04 2.70 2.76 1fm1A2 ALA 96 H 0.07 0.45 0.26 -0.55 8.40 8.64 1fm1A2 ALA 96 HA -0.32 0.21 0.93 -0.75 4.34 4.41 1fm1A2 ALA 96 HB3 -0.15 0.00 -0.06 -0.04 1.41 1.16 1fm1A2 HIS 97 H -0.54 0.59 0.36 -0.55 8.41 8.27 1fm1A2 HIS 97 HA 0.04 0.31 1.03 -0.75 4.63 5.26 1fm1A2 HIS 97 HB2 0.00 -0.03 0.01 -0.04 3.26 3.20 1fm1A2 HIS 97 HB3 0.28 -0.05 0.05 -0.04 3.20 3.44 1fm1A2 HIS 97 HD2 -0.00 0.07 -0.51 -0.04 6.97 6.48 1fm1A2 HIS 97 HE1 0.25 -0.02 -0.09 -0.04 7.75 7.85 1fm1A2 PHE 98 H 0.22 0.28 0.45 -0.55 8.34 8.74 1fm1A2 PHE 98 HA 0.06 0.22 0.99 -0.75 4.62 5.14 1fm1A2 PHE 98 HB2 -0.81 -0.05 0.06 -0.04 3.15 2.31 1fm1A2 PHE 98 HB3 -0.54 0.05 -0.01 -0.04 3.06 2.52 1fm1A2 PHE 98 HD2 -0.58 0.05 -0.18 -0.04 7.28 6.53 1fm1A2 PHE 98 HE2 -0.19 -0.00 -0.17 -0.04 7.38 6.97 1fm1A2 PHE 98 HZ -0.15 -0.01 -0.12 -0.04 7.32 7.00 1fm1A2 ASP 99 H 0.47 0.53 0.19 -0.55 8.40 9.04 1fm1A2 ASP 99 HA 0.02 0.10 0.57 -0.75 4.63 4.57 1fm1A2 ASP 99 HB2 0.19 0.09 0.24 -0.04 2.71 3.18 1fm1A2 ASP 99 HB3 -0.04 -0.14 0.08 -0.04 2.70 2.55 1fm1A2 ASP 100 H 0.19 0.82 0.39 -0.55 8.40 9.25 1fm1A2 ASP 100 HA 0.57 0.07 0.54 -0.75 4.63 5.06 1fm1A2 ASP 100 HB2 0.22 0.05 0.04 -0.04 2.71 2.98 1fm1A2 ASP 100 HB3 0.12 -0.02 0.03 -0.04 2.70 2.79 1fm1A2 ASP 101 H 0.12 0.02 -0.45 -0.55 8.40 7.54 1fm1A2 ASP 101 HA 0.04 0.10 0.55 -0.75 4.63 4.57 1fm1A2 ASP 101 HB2 -0.02 0.10 -0.01 -0.04 2.71 2.74 1fm1A2 ASP 101 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 1fm1A2 GLU 102 H 0.07 0.18 -0.29 -0.55 8.60 8.01 1fm1A2 GLU 102 HA -0.11 0.09 0.64 -0.75 4.29 4.16 1fm1A2 GLU 102 HB2 -0.75 0.09 0.00 -0.04 2.09 1.40 1fm1A2 GLU 102 HB3 -0.37 -0.14 0.06 -0.04 1.99 1.50 1fm1A2 GLU 102 HG2 -0.40 0.02 0.00 -0.04 2.34 1.93 1fm1A2 GLU 102 HG3 -0.12 -0.18 -0.05 -0.04 2.34 1.94 1fm1A2 THR 103 H -0.21 0.08 0.08 -0.55 8.28 7.68 1fm1A2 THR 103 HA -0.05 0.17 0.75 -0.75 4.39 4.50 1fm1A2 THR 103 HB -0.11 -0.09 0.15 -0.04 4.32 4.22 1fm1A2 THR 103 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 1fm1A2 TRP 104 H 0.17 0.21 0.08 -0.55 7.97 7.88 1fm1A2 TRP 104 HA 0.10 0.22 0.66 -0.75 4.62 4.85 1fm1A2 TRP 104 HB2 0.01 -0.08 0.10 -0.04 3.23 3.22 1fm1A2 TRP 104 HB3 0.08 -0.04 0.00 -0.04 3.23 3.23 1fm1A2 TRP 104 HD1 0.03 -0.00 0.04 -0.04 7.22 7.24 1fm1A2 TRP 104 HE1 0.18 0.36 0.14 -0.04 10.20 10.83 1fm1A2 TRP 104 HE3 0.20 -0.06 -0.04 -0.04 7.59 7.64 1fm1A2 TRP 104 HZ2 0.19 0.02 0.16 -0.04 7.44 7.77 1fm1A2 TRP 104 HZ3 0.26 -0.02 -0.10 -0.04 7.13 7.23 1fm1A2 TRP 104 HH2 0.17 0.13 0.05 -0.04 7.19 7.50 1fm1A2 THR 105 H 0.23 0.34 0.25 -0.55 8.28 8.55 1fm1A2 THR 105 HA 0.12 0.15 0.71 -0.75 4.39 4.61 1fm1A2 THR 105 HB 0.05 0.10 -0.30 -0.04 4.32 4.13 1fm1A2 THR 105 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.05 1fm1A2 SER 106 H 0.08 0.17 0.16 -0.55 8.46 8.31 1fm1A2 SER 106 HA 0.12 0.08 0.79 -0.75 4.49 4.73 1fm1A2 SER 106 HB2 0.06 -0.02 0.06 -0.04 3.95 4.00 1fm1A2 SER 106 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 1fm1A2 SER 107 H 0.07 -0.08 -0.10 -0.55 8.46 7.80 1fm1A2 SER 107 HA 0.06 0.19 0.63 -0.75 4.49 4.63 1fm1A2 SER 107 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 1fm1A2 SER 107 HB3 0.01 0.03 -0.07 -0.04 3.93 3.85 1fm1A2 SER 108 H -0.06 0.14 0.04 -0.55 8.46 8.04 1fm1A2 SER 108 HA -0.31 0.14 0.59 -0.75 4.49 4.16 1fm1A2 SER 108 HB2 -0.87 0.01 0.06 -0.04 3.95 3.11 1fm1A2 SER 108 HB3 -0.24 -0.03 0.19 -0.04 3.93 3.81 1fm1A2 LYS 109 H -0.03 0.48 -0.12 -0.55 8.42 8.19 1fm1A2 LYS 109 HA -0.12 0.12 0.63 -0.75 4.32 4.19 1fm1A2 LYS 109 HB2 -0.04 -0.07 -0.21 -0.04 1.87 1.51 1fm1A2 LYS 109 HB3 -0.07 -0.00 -0.06 -0.04 1.79 1.62 1fm1A2 LYS 109 HG2 -0.07 0.08 0.00 -0.04 1.46 1.43 1fm1A2 LYS 109 HG3 -0.06 -0.11 -0.72 -0.04 1.46 0.53 1fm1A2 LYS 109 HD2 -0.02 -0.07 -0.14 -0.04 1.69 1.42 1fm1A2 LYS 109 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.55 1fm1A2 LYS 109 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1fm1A2 LYS 109 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.91 1fm1A2 GLY 110 H -0.17 0.09 0.08 -0.55 8.43 7.88 1fm1A2 GLY 110 HA2 -0.41 0.00 0.32 -0.51 4.01 3.41 1fm1A2 GLY 110 HA3 -0.24 0.07 0.38 -0.51 4.01 3.70 1fm1A2 TYR 111 H -0.25 0.17 0.19 -0.55 8.29 7.85 1fm1A2 TYR 111 HA -0.65 0.09 0.78 -0.75 4.56 4.03 1fm1A2 TYR 111 HB2 -0.64 -0.01 0.11 -0.04 3.06 2.49 1fm1A2 TYR 111 HB3 -0.41 0.03 -0.01 -0.04 2.98 2.55 1fm1A2 TYR 111 HD2 -0.78 -0.02 0.00 -0.04 7.15 6.32 1fm1A2 TYR 111 HE2 -0.23 -0.00 -0.06 -0.04 6.85 6.52 1fm1A2 ASN 112 H 0.53 0.13 0.11 -0.55 8.53 8.76 1fm1A2 ASN 112 HA 0.30 0.23 0.56 -0.75 4.76 5.09 1fm1A2 ASN 112 HB2 0.50 0.10 0.13 -0.04 2.88 3.58 1fm1A2 ASN 112 HB3 0.45 -0.11 0.16 -0.04 2.79 3.24 1fm1A2 ASN 112 HD21 0.33 0.25 -0.06 -0.04 7.03 7.50 1fm1A2 ASN 112 HD22 0.20 0.03 0.06 -0.04 7.74 7.99 1fm1A2 LEU 113 H 0.36 0.37 0.31 -0.55 8.37 8.86 1fm1A2 LEU 113 HA 0.66 0.11 0.38 -0.75 4.35 4.75 1fm1A2 LEU 113 HB2 0.38 0.02 0.08 -0.04 1.64 2.07 1fm1A2 LEU 113 HB3 0.17 -0.04 0.09 -0.04 1.64 1.81 1fm1A2 LEU 113 HG -0.13 -0.00 -0.31 -0.04 1.64 1.15 1fm1A2 LEU 113 HD13 -0.23 0.01 -0.02 -0.04 0.93 0.64 1fm1A2 LEU 113 HD23 -0.26 0.00 -0.07 -0.04 0.89 0.52 1fm1A2 PHE 114 H 0.30 0.13 -0.06 -0.55 8.34 8.16 1fm1A2 PHE 114 HA 0.02 0.09 0.36 -0.75 4.62 4.33 1fm1A2 PHE 114 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 1fm1A2 PHE 114 HB3 -0.00 -0.02 0.07 -0.04 3.06 3.07 1fm1A2 PHE 114 HD2 -0.10 0.04 -0.10 -0.04 7.28 7.08 1fm1A2 PHE 114 HE2 -0.19 -0.01 -0.30 -0.04 7.38 6.84 1fm1A2 PHE 114 HZ -0.13 0.07 -0.11 -0.04 7.32 7.10 1fm1A2 LEU 115 H 0.27 0.06 -0.31 -0.55 8.37 7.85 1fm1A2 LEU 115 HA -0.09 0.07 0.38 -0.75 4.35 3.95 1fm1A2 LEU 115 HB2 0.21 -0.00 0.11 -0.04 1.64 1.92 1fm1A2 LEU 115 HB3 -0.14 0.05 -0.03 -0.04 1.64 1.49 1fm1A2 LEU 115 HG -0.34 0.16 0.11 -0.04 1.64 1.53 1fm1A2 LEU 115 HD13 -0.21 0.02 0.04 -0.04 0.93 0.74 1fm1A2 LEU 115 HD23 0.00 -0.05 0.04 -0.04 0.89 0.84 1fm1A2 VAL 116 H 0.35 0.36 -0.19 -0.55 8.24 8.20 1fm1A2 VAL 116 HA 0.23 0.07 0.39 -0.75 4.13 4.06 1fm1A2 VAL 116 HB 0.54 0.08 0.08 -0.04 2.12 2.77 1fm1A2 VAL 116 HG13 0.25 0.00 -0.20 -0.04 0.97 0.98 1fm1A2 VAL 116 HG23 0.43 0.01 -0.03 -0.04 0.95 1.33 1fm1A2 ALA 117 H 0.18 0.62 -0.13 -0.55 8.40 8.52 1fm1A2 ALA 117 HA 0.18 0.00 0.31 -0.75 4.34 4.08 1fm1A2 ALA 117 HB3 0.13 -0.00 0.02 -0.04 1.41 1.51 1fm1A2 ALA 118 H -0.17 0.54 -0.18 -0.55 8.40 8.03 1fm1A2 ALA 118 HA 0.37 0.01 0.34 -0.75 4.34 4.30 1fm1A2 ALA 118 HB3 -0.25 0.02 0.05 -0.04 1.41 1.19 1fm1A2 HIS 119 H 0.17 0.38 -0.37 -0.55 8.41 8.05 1fm1A2 HIS 119 HA 0.10 -0.02 0.28 -0.75 4.63 4.24 1fm1A2 HIS 119 HB2 0.10 0.10 0.09 -0.04 3.26 3.51 1fm1A2 HIS 119 HB3 0.10 0.03 0.14 -0.04 3.20 3.42 1fm1A2 HIS 119 HD2 0.20 -0.04 -0.30 -0.04 6.97 6.77 1fm1A2 HIS 119 HE1 0.32 0.09 -0.38 -0.04 7.75 7.73 1fm1A2 GLU 120 H 0.13 0.56 -0.06 -0.55 8.60 8.68 1fm1A2 GLU 120 HA 0.10 0.02 0.32 -0.75 4.29 3.98 1fm1A2 GLU 120 HB2 -0.27 -0.03 -0.11 -0.04 2.09 1.64 1fm1A2 GLU 120 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 1fm1A2 GLU 120 HG2 -0.11 0.25 0.18 -0.04 2.34 2.62 1fm1A2 GLU 120 HG3 -0.64 0.00 -0.04 -0.04 2.34 1.62 1fm1A2 PHE 121 H -0.12 0.52 -0.27 -0.55 8.34 7.92 1fm1A2 PHE 121 HA -0.15 0.01 0.31 -0.75 4.62 4.03 1fm1A2 PHE 121 HB2 -0.20 0.11 0.04 -0.04 3.15 3.07 1fm1A2 PHE 121 HB3 -0.49 -0.02 -0.11 -0.04 3.06 2.40 1fm1A2 PHE 121 HD2 -0.13 0.04 -0.17 -0.04 7.28 6.98 1fm1A2 PHE 121 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.14 1fm1A2 PHE 121 HZ -0.15 -0.05 -0.13 -0.04 7.32 6.95 1fm1A2 GLY 122 H -0.18 0.45 -0.38 -0.55 8.43 7.78 1fm1A2 GLY 122 HA2 -0.92 -0.02 0.32 -0.51 4.01 2.89 1fm1A2 GLY 122 HA3 -0.48 0.03 0.26 -0.51 4.01 3.32 1fm1A2 HIS 123 H -0.34 0.40 -0.31 -0.55 8.41 7.62 1fm1A2 HIS 123 HA -0.19 0.23 0.44 -0.75 4.63 4.36 1fm1A2 HIS 123 HB2 -0.18 0.12 0.12 -0.04 3.26 3.28 1fm1A2 HIS 123 HB3 -0.15 -0.05 -0.01 -0.04 3.20 2.96 1fm1A2 HIS 123 HD2 -0.33 -0.01 -0.17 -0.04 6.97 6.41 1fm1A2 HIS 123 HE1 -1.61 -0.11 -0.14 -0.04 7.75 5.85 1fm1A2 SER 124 H -0.02 0.43 -0.22 -0.55 8.46 8.10 1fm1A2 SER 124 HA 0.11 0.00 0.34 -0.75 4.49 4.19 1fm1A2 SER 124 HB2 0.28 -0.07 0.03 -0.04 3.95 4.15 1fm1A2 SER 124 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 1fm1A2 LEU 125 H -0.06 0.41 -0.53 -0.55 8.37 7.63 1fm1A2 LEU 125 HA 0.34 0.02 0.53 -0.75 4.35 4.48 1fm1A2 LEU 125 HB2 -0.20 0.12 0.11 -0.04 1.64 1.63 1fm1A2 LEU 125 HB3 0.12 -0.05 0.13 -0.04 1.64 1.80 1fm1A2 LEU 125 HG -0.23 0.17 -0.07 -0.04 1.64 1.47 1fm1A2 LEU 125 HD13 -0.78 -0.03 -0.08 -0.04 0.93 0.00 1fm1A2 LEU 125 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.68 1fm1A2 GLY 126 H 0.04 0.47 -0.57 -0.55 8.43 7.83 1fm1A2 GLY 126 HA2 0.00 -0.06 0.29 -0.51 4.01 3.73 1fm1A2 GLY 126 HA3 0.02 0.37 0.71 -0.51 4.01 4.60 1fm1A2 LEU 127 H -0.06 0.26 -0.07 -0.55 8.37 7.95 1fm1A2 LEU 127 HA -0.02 0.05 0.56 -0.75 4.35 4.19 1fm1A2 LEU 127 HB2 -0.22 0.14 -0.07 -0.04 1.64 1.45 1fm1A2 LEU 127 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 1fm1A2 LEU 127 HG -0.02 0.08 -0.19 -0.04 1.64 1.47 1fm1A2 LEU 127 HD13 -0.11 -0.03 0.00 -0.04 0.93 0.75 1fm1A2 LEU 127 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 1fm1A2 ASP 128 H -0.01 0.06 0.11 -0.55 8.40 8.02 1fm1A2 ASP 128 HA 0.03 0.16 0.71 -0.75 4.63 4.78 1fm1A2 ASP 128 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 1fm1A2 ASP 128 HB3 0.05 0.02 0.00 -0.04 2.70 2.73 1fm1A2 HIS 129 H 0.19 0.07 0.12 -0.55 8.41 8.24 1fm1A2 HIS 129 HA 0.14 0.15 0.43 -0.75 4.63 4.60 1fm1A2 HIS 129 HB2 0.07 -0.09 0.11 -0.04 3.26 3.31 1fm1A2 HIS 129 HB3 0.07 0.10 0.05 -0.04 3.20 3.38 1fm1A2 HIS 129 HD2 0.33 0.10 -0.08 -0.04 6.97 7.27 1fm1A2 HIS 129 HE1 -0.17 -0.01 0.02 -0.04 7.75 7.54 1fm1A2 SER 130 H 0.21 0.41 0.04 -0.55 8.46 8.58 1fm1A2 SER 130 HA 0.14 0.15 0.67 -0.75 4.49 4.70 1fm1A2 SER 130 HB2 0.13 0.08 -0.03 -0.04 3.95 4.09 1fm1A2 SER 130 HB3 0.24 -0.00 -0.15 -0.04 3.93 3.97 1fm1A2 LYS 131 H 0.16 0.12 0.11 -0.55 8.42 8.26 1fm1A2 LYS 131 HA 0.29 0.23 0.66 -0.75 4.32 4.75 1fm1A2 LYS 131 HB2 0.12 -0.04 0.05 -0.04 1.87 1.97 1fm1A2 LYS 131 HB3 0.16 0.00 0.12 -0.04 1.79 2.03 1fm1A2 LYS 131 HG2 0.09 0.05 -0.07 -0.04 1.46 1.49 1fm1A2 LYS 131 HG3 0.10 0.02 -0.13 -0.04 1.46 1.42 1fm1A2 LYS 131 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1fm1A2 LYS 131 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.69 1fm1A2 LYS 131 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 1fm1A2 LYS 131 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1fm1A2 ASP 132 H 0.23 -0.03 -0.24 -0.55 8.40 7.81 1fm1A2 ASP 132 HA 0.00 0.21 0.64 -0.75 4.63 4.73 1fm1A2 ASP 132 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 1fm1A2 ASP 132 HB3 0.07 -0.06 0.08 -0.04 2.70 2.75 1fm1A2 PRO 133 HA -2.26 0.16 0.36 -0.51 4.44 2.19 1fm1A2 PRO 133 HB2 -0.30 0.04 -0.04 -0.04 2.28 1.93 1fm1A2 PRO 133 HB3 -0.55 0.06 0.08 -0.04 2.02 1.56 1fm1A2 PRO 133 HG2 -0.16 -0.00 0.08 -0.04 2.03 1.91 1fm1A2 PRO 133 HG3 -0.15 0.08 0.09 -0.04 2.03 2.00 1fm1A2 PRO 133 HD2 -0.13 0.01 0.24 -0.04 3.68 3.76 1fm1A2 PRO 133 HD3 -0.14 0.33 0.28 -0.04 3.65 4.08 1fm1A2 GLY 134 H -0.17 0.05 -0.20 -0.55 8.43 7.57 1fm1A2 GLY 134 HA2 -0.03 0.18 0.52 -0.51 4.01 4.17 1fm1A2 GLY 134 HA3 -0.02 -0.05 0.27 -0.51 4.01 3.70 1fm1A2 ALA 135 H -0.04 0.20 -0.63 -0.55 8.40 7.37 1fm1A2 ALA 135 HA 0.14 0.07 0.64 -0.75 4.34 4.43 1fm1A2 ALA 135 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 1fm1A2 LEU 136 H 0.20 0.10 0.15 -0.55 8.37 8.28 1fm1A2 LEU 136 HA 0.14 0.18 0.44 -0.75 4.35 4.36 1fm1A2 LEU 136 HB2 0.21 -0.04 0.05 -0.04 1.64 1.81 1fm1A2 LEU 136 HB3 0.17 0.06 -0.06 -0.04 1.64 1.77 1fm1A2 LEU 136 HG 0.20 -0.03 0.01 -0.04 1.64 1.78 1fm1A2 LEU 136 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1fm1A2 LEU 136 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.68 1fm1A2 MET 137 H 0.21 -0.05 -0.20 -0.55 8.47 7.89 1fm1A2 MET 137 HA 0.04 0.17 0.36 -0.75 4.52 4.33 1fm1A2 MET 137 HB2 0.12 -0.12 0.01 -0.04 2.15 2.12 1fm1A2 MET 137 HB3 -0.07 0.10 0.10 -0.04 2.03 2.12 1fm1A2 MET 137 HG2 0.17 -0.15 -0.01 -0.04 2.63 2.60 1fm1A2 MET 137 HG3 0.01 0.05 -0.05 -0.04 2.56 2.53 1fm1A2 MET 137 HE3 -0.77 0.03 -0.41 -0.04 2.10 0.90 1fm1A2 PHE 138 H 0.39 0.18 -1.12 -0.55 8.34 7.24 1fm1A2 PHE 138 HA 0.17 0.20 0.41 -0.75 4.62 4.65 1fm1A2 PHE 138 HB2 0.11 0.14 0.08 -0.04 3.15 3.44 1fm1A2 PHE 138 HB3 0.09 0.05 0.09 -0.04 3.06 3.25 1fm1A2 PHE 138 HD2 0.08 0.02 -0.24 -0.04 7.28 7.10 1fm1A2 PHE 138 HE2 0.05 0.02 -0.23 -0.04 7.38 7.19 1fm1A2 PHE 138 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.20 1fm1A2 PRO 139 HA 0.08 0.07 0.28 -0.51 4.44 4.37 1fm1A2 PRO 139 HB2 -0.22 -0.03 0.10 -0.04 2.28 2.09 1fm1A2 PRO 139 HB3 -0.25 0.00 0.13 -0.04 2.02 1.86 1fm1A2 PRO 139 HG2 -0.51 -0.02 0.01 -0.04 2.03 1.47 1fm1A2 PRO 139 HG3 -0.24 0.01 0.05 -0.04 2.03 1.81 1fm1A2 PRO 139 HD2 -1.32 0.06 0.17 -0.04 3.68 2.55 1fm1A2 PRO 139 HD3 -0.05 0.24 0.25 -0.04 3.65 4.05 1fm1A2 ILE 140 H 0.02 0.24 -0.98 -0.55 8.25 6.98 1fm1A2 ILE 140 HA 0.06 0.09 0.85 -0.75 4.18 4.42 1fm1A2 ILE 140 HB 0.32 -0.01 -0.08 -0.04 1.89 2.09 1fm1A2 ILE 140 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1fm1A2 ILE 140 HG13 -0.21 -0.09 -0.57 -0.04 1.21 0.30 1fm1A2 ILE 140 HG23 0.16 0.02 -0.08 -0.04 0.93 0.98 1fm1A2 ILE 140 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 1fm1A2 TYR 141 H 0.23 0.08 0.10 -0.55 8.29 8.15 1fm1A2 TYR 141 HA 0.09 0.11 0.49 -0.75 4.56 4.50 1fm1A2 TYR 141 HB2 0.12 0.02 0.08 -0.04 3.06 3.24 1fm1A2 TYR 141 HB3 0.18 -0.03 0.14 -0.04 2.98 3.23 1fm1A2 TYR 141 HD2 0.14 0.02 -0.20 -0.04 7.15 7.06 1fm1A2 TYR 141 HE2 0.16 0.04 -0.05 -0.04 6.85 6.96 1fm1A2 THR 142 H -0.42 0.23 0.19 -0.55 8.28 7.74 1fm1A2 THR 142 HA 0.02 0.09 0.80 -0.75 4.39 4.54 1fm1A2 THR 142 HB 0.05 0.06 -0.18 -0.04 4.32 4.20 1fm1A2 THR 142 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.12 1fm1A2 TYR 143 H 0.11 0.13 0.11 -0.55 8.29 8.10 1fm1A2 TYR 143 HA -0.14 0.06 0.65 -0.75 4.56 4.38 1fm1A2 TYR 143 HB2 0.10 0.01 0.05 -0.04 3.06 3.18 1fm1A2 TYR 143 HB3 0.02 0.00 0.07 -0.04 2.98 3.03 1fm1A2 TYR 143 HD2 0.06 -0.02 -0.15 -0.04 7.15 7.00 1fm1A2 TYR 143 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 1fm1A2 THR 144 H -0.95 0.17 0.18 -0.55 8.28 7.14 1fm1A2 THR 144 HA -0.14 0.15 0.74 -0.75 4.39 4.39 1fm1A2 THR 144 HB -0.22 0.11 -0.28 -0.04 4.32 3.89 1fm1A2 THR 144 HG23 -0.48 -0.01 -0.20 -0.04 1.22 0.49 1fm1A2 GLY 145 H -0.06 0.16 0.07 -0.55 8.43 8.06 1fm1A2 GLY 145 HA2 -0.05 0.04 0.48 -0.51 4.01 3.97 1fm1A2 GLY 145 HA3 -0.00 0.03 0.32 -0.51 4.01 3.84 1fm1A2 LYS 146 H -0.16 0.15 0.26 -0.55 8.42 8.11 1fm1A2 LYS 146 HA -0.19 0.01 0.46 -0.75 4.32 3.85 1fm1A2 LYS 146 HB2 -0.20 -0.01 0.17 -0.04 1.87 1.79 1fm1A2 LYS 146 HB3 -0.38 0.03 0.04 -0.04 1.79 1.44 1fm1A2 LYS 146 HG2 -0.37 0.01 -0.00 -0.04 1.46 1.06 1fm1A2 LYS 146 HG3 -0.29 0.09 0.17 -0.04 1.46 1.39 1fm1A2 LYS 146 HD2 -0.21 0.03 0.07 -0.04 1.69 1.54 1fm1A2 LYS 146 HD3 -0.65 -0.00 0.02 -0.04 1.68 1.00 1fm1A2 LYS 146 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 1fm1A2 LYS 146 HE3 -0.08 0.06 0.06 -0.04 2.99 2.99 1fm1A2 SER 147 H -0.06 0.06 0.07 -0.55 8.46 7.99 1fm1A2 SER 147 HA -0.19 0.09 0.42 -0.75 4.49 4.06 1fm1A2 SER 147 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 1fm1A2 SER 147 HB3 -0.05 0.20 0.03 -0.04 3.93 4.08 1fm1A2 HIS 148 H 0.08 0.18 0.08 -0.55 8.41 8.20 1fm1A2 HIS 148 HA -0.01 0.24 0.71 -0.75 4.63 4.81 1fm1A2 HIS 148 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.25 1fm1A2 HIS 148 HB3 -0.03 0.04 0.15 -0.04 3.20 3.32 1fm1A2 HIS 148 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 1fm1A2 HIS 148 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1fm1A2 PHE 149 H 0.12 -0.14 -0.42 -0.55 8.34 7.34 1fm1A2 PHE 149 HA -0.02 0.02 0.39 -0.75 4.62 4.25 1fm1A2 PHE 149 HB2 -0.06 0.04 0.06 -0.04 3.15 3.15 1fm1A2 PHE 149 HB3 -0.07 -0.04 0.02 -0.04 3.06 2.93 1fm1A2 PHE 149 HD2 -0.05 -0.02 -0.25 -0.04 7.28 6.91 1fm1A2 PHE 149 HE2 -0.09 0.00 -0.13 -0.04 7.38 7.13 1fm1A2 PHE 149 HZ -0.05 -0.05 -0.02 -0.04 7.32 7.16 1fm1A2 MET 150 H -0.84 0.15 0.19 -0.55 8.47 7.42 1fm1A2 MET 150 HA -0.18 0.15 0.77 -0.75 4.52 4.51 1fm1A2 MET 150 HB2 -0.22 -0.06 0.01 -0.04 2.15 1.84 1fm1A2 MET 150 HB3 -0.16 0.04 0.02 -0.04 2.03 1.89 1fm1A2 MET 150 HG2 -0.07 0.04 -0.06 -0.04 2.63 2.50 1fm1A2 MET 150 HG3 -0.08 0.18 -0.55 -0.04 2.56 2.08 1fm1A2 MET 150 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 1fm1A2 LEU 151 H -0.23 0.19 0.10 -0.55 8.37 7.88 1fm1A2 LEU 151 HA -0.18 -0.02 0.37 -0.75 4.35 3.77 1fm1A2 LEU 151 HB2 -0.12 0.03 0.11 -0.04 1.64 1.62 1fm1A2 LEU 151 HB3 -0.09 -0.08 0.00 -0.04 1.64 1.43 1fm1A2 LEU 151 HG -0.41 -0.03 0.09 -0.04 1.64 1.25 1fm1A2 LEU 151 HD13 -0.25 0.02 -0.01 -0.04 0.93 0.66 1fm1A2 LEU 151 HD23 -1.21 -0.02 -0.03 -0.04 0.89 -0.41 1fm1A2 PRO 152 HA -0.13 0.18 0.40 -0.51 4.44 4.38 1fm1A2 PRO 152 HB2 -0.02 -0.20 0.07 -0.04 2.28 2.09 1fm1A2 PRO 152 HB3 -0.07 0.12 0.13 -0.04 2.02 2.16 1fm1A2 PRO 152 HG2 0.04 -0.14 0.07 -0.04 2.03 1.96 1fm1A2 PRO 152 HG3 0.02 0.27 -0.01 -0.04 2.03 2.27 1fm1A2 PRO 152 HD2 0.01 -0.01 0.25 -0.04 3.68 3.89 1fm1A2 PRO 152 HD3 -0.12 0.29 0.25 -0.04 3.65 4.03 1fm1A2 ASP 153 H -0.04 0.17 0.17 -0.55 8.40 8.16 1fm1A2 ASP 153 HA -0.01 0.16 0.42 -0.75 4.63 4.45 1fm1A2 ASP 153 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 1fm1A2 ASP 153 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1fm1A2 ASP 154 H 0.01 0.05 -0.16 -0.55 8.40 7.75 1fm1A2 ASP 154 HA 0.04 0.12 0.35 -0.75 4.63 4.39 1fm1A2 ASP 154 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1fm1A2 ASP 154 HB3 0.06 -0.08 0.05 -0.04 2.70 2.68 1fm1A2 ASP 155 H 0.06 0.04 -0.30 -0.55 8.40 7.65 1fm1A2 ASP 155 HA 0.13 0.09 0.45 -0.75 4.63 4.55 1fm1A2 ASP 155 HB2 0.07 0.06 0.05 -0.04 2.71 2.84 1fm1A2 ASP 155 HB3 0.25 0.09 0.00 -0.04 2.70 3.00 1fm1A2 VAL 156 H 0.05 0.53 -0.22 -0.55 8.24 8.05 1fm1A2 VAL 156 HA 0.10 0.06 0.39 -0.75 4.13 3.92 1fm1A2 VAL 156 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 1fm1A2 VAL 156 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1fm1A2 VAL 156 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1fm1A2 GLN 157 H 0.05 0.64 -0.14 -0.55 8.47 8.48 1fm1A2 GLN 157 HA 0.05 0.02 0.39 -0.75 4.36 4.07 1fm1A2 GLN 157 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 1fm1A2 GLN 157 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 1fm1A2 GLN 157 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 1fm1A2 GLN 157 HG3 0.03 0.11 0.09 -0.04 2.39 2.58 1fm1A2 GLN 157 HE21 0.02 -0.07 -0.16 -0.04 6.97 6.71 1fm1A2 GLN 157 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.55 1fm1A2 GLY 158 H 0.08 0.33 -0.30 -0.55 8.43 7.99 1fm1A2 GLY 158 HA2 0.06 0.04 0.46 -0.51 4.01 4.05 1fm1A2 GLY 158 HA3 0.08 0.01 0.33 -0.51 4.01 3.92 1fm1A2 ILE 159 H 0.15 0.59 0.07 -0.55 8.25 8.50 1fm1A2 ILE 159 HA 0.21 0.06 0.41 -0.75 4.18 4.10 1fm1A2 ILE 159 HB 0.26 -0.05 0.12 -0.04 1.89 2.19 1fm1A2 ILE 159 HG12 0.22 0.05 -0.05 -0.04 1.49 1.67 1fm1A2 ILE 159 HG13 0.24 -0.03 -0.07 -0.04 1.21 1.30 1fm1A2 ILE 159 HG23 0.20 0.05 0.08 -0.04 0.93 1.21 1fm1A2 ILE 159 HD13 0.07 -0.00 0.03 -0.04 0.88 0.94 1fm1A2 GLN 160 H 0.12 0.54 -0.23 -0.55 8.47 8.36 1fm1A2 GLN 160 HA 0.13 -0.03 0.41 -0.75 4.36 4.12 1fm1A2 GLN 160 HB2 0.07 0.09 0.14 -0.04 2.15 2.41 1fm1A2 GLN 160 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 1fm1A2 GLN 160 HG2 0.08 0.02 0.05 -0.04 2.40 2.51 1fm1A2 GLN 160 HG3 0.09 0.07 0.13 -0.04 2.39 2.65 1fm1A2 GLN 160 HE21 0.05 0.06 0.01 -0.04 6.97 7.05 1fm1A2 GLN 160 HE22 0.03 -0.08 -0.03 -0.04 7.69 7.57 1fm1A2 SER 161 H 0.07 0.48 -0.25 -0.55 8.46 8.21 1fm1A2 SER 161 HA 0.03 -0.04 0.39 -0.75 4.49 4.12 1fm1A2 SER 161 HB2 0.02 -0.10 0.08 -0.04 3.95 3.91 1fm1A2 SER 161 HB3 0.03 0.07 0.20 -0.04 3.93 4.19 1fm1A2 LEU 162 H 0.05 0.33 -0.36 -0.55 8.37 7.85 1fm1A2 LEU 162 HA -0.11 0.07 0.61 -0.75 4.35 4.17 1fm1A2 LEU 162 HB2 -0.07 -0.00 0.18 -0.04 1.64 1.71 1fm1A2 LEU 162 HB3 -0.40 0.02 -0.02 -0.04 1.64 1.20 1fm1A2 LEU 162 HG -0.00 0.06 -0.00 -0.04 1.64 1.65 1fm1A2 LEU 162 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1fm1A2 LEU 162 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 1fm1A2 TYR 163 H 0.19 0.51 0.15 -0.55 8.29 8.59 1fm1A2 TYR 163 HA 0.04 0.12 0.63 -0.75 4.56 4.60 1fm1A2 TYR 163 HB2 0.06 0.06 0.09 -0.04 3.06 3.22 1fm1A2 TYR 163 HB3 0.04 -0.07 0.12 -0.04 2.98 3.03 1fm1A2 TYR 163 HD2 0.06 0.07 0.08 -0.04 7.15 7.31 1fm1A2 TYR 163 HE2 0.11 0.03 0.07 -0.04 6.85 7.02 1fm1A2 GLY 164 H 0.10 0.36 -0.33 -0.55 8.43 8.02 1fm1A2 GLY 164 HA2 0.05 0.07 0.17 -0.51 4.01 3.80 1fm1A2 GLY 164 HA3 0.07 0.07 0.50 -0.51 4.01 4.14