============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 27 0.840 -10.138 -12.644 48.347 -99.200 -91.000 TYR 33 0.840 -6.109 -9.547 50.040 -99.200 -91.000 TRP 35 1.040 -10.329 -5.054 46.681 -99.200 -91.000 TRP6 35 1.020 -9.744 -7.066 45.578 -99.200 -91.000 TRP 37 1.040 -8.096 1.696 40.313 -99.200 -91.000 TRP6 37 1.020 -7.582 0.511 38.327 -99.200 -91.000 PHE 41 1.000 3.253 9.557 37.572 -99.200 -91.000 TRP 48 1.040 -2.130 3.873 47.480 -99.200 -91.000 TRP6 48 1.020 -3.436 5.564 48.482 -99.200 -91.000 TYR 51 0.840 -7.554 2.154 50.979 -99.200 -91.000 TYR 54 0.840 -12.665 -5.350 54.232 -99.200 -91.000 TYR 60 0.840 -10.973 8.557 46.362 -99.200 -91.000 PHE 79 1.000 -10.112 -2.439 42.024 -99.200 -91.000 PHE 80 1.000 -16.431 -0.086 37.448 -99.200 -91.000 TYR 94 0.840 -3.013 5.602 35.049 -99.200 -91.000 TYR 95 0.840 1.578 -1.593 36.909 -99.200 -91.000 TYR 100 0.840 -1.152 -7.904 56.164 -99.200 -91.000 TYR 105 0.840 -2.208 -13.005 44.776 -99.200 -91.000 TRP 106 1.040 1.637 -5.402 42.386 -99.200 -91.000 TRP6 106 1.020 2.155 -3.123 42.017 -99.200 -91.000 TYR 125 0.840 9.939 3.814 5.631 -99.200 -91.000 TYR 148 0.840 4.912 3.713 16.809 -99.200 -91.000 PHE 149 1.000 0.628 9.894 20.300 -99.200 -91.000 TRP 157 1.040 12.464 -9.631 13.513 -99.200 -91.000 TRP6 157 1.020 12.950 -8.431 11.539 -99.200 -91.000 HIS 167 0.900 19.712 -8.022 19.979 -99.200 -91.000 PHE 169 1.000 18.039 -1.889 18.872 -99.200 -91.000 TYR 178 0.840 5.763 7.112 21.107 -99.200 -91.000 TRP 191 1.040 17.748 -12.238 3.750 -99.200 -91.000 TRP6 191 1.020 19.205 -10.610 2.860 -99.200 -91.000 HIS 202 0.900 -0.144 2.480 16.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cf8H1 ASP 1 HA 0.00 -0.04 0.09 -0.75 4.63 3.93 1cf8H1 ASP 1 HB2 0.01 -0.20 0.22 -0.04 2.71 2.70 1cf8H1 ASP 1 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 1cf8H1 VAL 2 H -0.03 0.03 0.15 -0.55 8.24 7.84 1cf8H1 VAL 2 HA -0.08 0.06 0.38 -0.75 4.13 3.74 1cf8H1 VAL 2 HB -0.92 0.10 0.01 -0.04 2.12 1.27 1cf8H1 VAL 2 HG13 -0.61 -0.03 -0.20 -0.04 0.97 0.08 1cf8H1 VAL 2 HG23 -0.21 -0.02 -0.11 -0.04 0.95 0.57 1cf8H1 GLN 3 H -0.01 0.49 0.25 -0.55 8.47 8.65 1cf8H1 GLN 3 HA 0.03 0.21 0.98 -0.75 4.36 4.82 1cf8H1 GLN 3 HB2 0.02 0.10 -0.20 -0.04 2.15 2.03 1cf8H1 GLN 3 HB3 0.02 -0.08 0.01 -0.04 2.02 1.93 1cf8H1 GLN 3 HG2 0.04 -0.04 -0.27 -0.04 2.40 2.09 1cf8H1 GLN 3 HG3 0.05 0.03 0.02 -0.04 2.39 2.46 1cf8H1 GLN 3 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1cf8H1 GLN 3 HE22 0.04 0.09 -0.03 -0.04 7.69 7.75 1cf8H1 LEU 4 H 0.08 0.28 0.14 -0.55 8.37 8.33 1cf8H1 LEU 4 HA 0.06 0.33 0.91 -0.75 4.35 4.90 1cf8H1 LEU 4 HB2 0.10 -0.01 -0.16 -0.04 1.64 1.54 1cf8H1 LEU 4 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.51 1cf8H1 LEU 4 HG 0.18 0.05 -0.35 -0.04 1.64 1.48 1cf8H1 LEU 4 HD13 0.08 -0.02 -0.41 -0.04 0.93 0.54 1cf8H1 LEU 4 HD23 0.13 0.03 -0.29 -0.04 0.89 0.73 1cf8H1 GLN 5 H 0.01 0.40 0.16 -0.55 8.47 8.50 1cf8H1 GLN 5 HA 0.07 -0.02 0.93 -0.75 4.36 4.58 1cf8H1 GLN 5 HB2 0.04 0.03 -0.07 -0.04 2.15 2.11 1cf8H1 GLN 5 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1cf8H1 GLN 5 HG2 0.04 0.06 -0.10 -0.04 2.40 2.36 1cf8H1 GLN 5 HG3 0.05 -0.02 0.14 -0.04 2.39 2.51 1cf8H1 GLN 5 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1cf8H1 GLN 5 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1cf8H1 GLU 6 H 0.09 -0.01 0.17 -0.55 8.60 8.30 1cf8H1 GLU 6 HA 0.16 0.33 0.85 -0.75 4.29 4.88 1cf8H1 GLU 6 HB2 0.13 -0.03 -0.03 -0.04 2.09 2.12 1cf8H1 GLU 6 HB3 0.22 0.06 0.05 -0.04 1.99 2.27 1cf8H1 GLU 6 HG2 0.40 0.19 -0.09 -0.04 2.34 2.80 1cf8H1 GLU 6 HG3 0.25 0.02 -0.06 -0.04 2.34 2.52 1cf8H1 SER 7 H 0.12 0.34 0.37 -0.55 8.46 8.73 1cf8H1 SER 7 HA 0.02 0.09 0.51 -0.75 4.49 4.36 1cf8H1 SER 7 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 1cf8H1 SER 7 HB3 0.04 0.14 -0.20 -0.04 3.93 3.86 1cf8H1 GLY 8 H -0.01 0.25 0.19 -0.55 8.43 8.31 1cf8H1 GLY 8 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.74 1cf8H1 GLY 8 HA3 -0.06 0.30 0.89 -0.51 4.01 4.64 1cf8H1 PRO 9 HA -0.05 0.02 0.62 -0.51 4.44 4.52 1cf8H1 PRO 9 HB2 -0.07 0.01 0.10 -0.04 2.28 2.28 1cf8H1 PRO 9 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1cf8H1 PRO 9 HG2 -0.06 0.03 0.13 -0.04 2.03 2.10 1cf8H1 PRO 9 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1cf8H1 PRO 9 HD2 -0.08 0.21 0.32 -0.04 3.68 4.08 1cf8H1 PRO 9 HD3 -0.05 0.06 0.21 -0.04 3.65 3.82 1cf8H1 GLY 10 H -0.05 0.12 0.21 -0.55 8.43 8.16 1cf8H1 GLY 10 HA2 -0.05 0.25 0.84 -0.51 4.01 4.54 1cf8H1 GLY 10 HA3 -0.05 0.05 0.46 -0.51 4.01 3.96 1cf8H1 LEU 11 H -0.04 0.13 -0.40 -0.55 8.37 7.51 1cf8H1 LEU 11 HA 0.00 0.37 0.80 -0.75 4.35 4.78 1cf8H1 LEU 11 HB2 -0.04 -0.03 -0.32 -0.04 1.64 1.21 1cf8H1 LEU 11 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.68 1cf8H1 LEU 11 HG -0.04 -0.04 -0.02 -0.04 1.64 1.49 1cf8H1 LEU 11 HD13 0.11 0.02 -0.13 -0.04 0.93 0.89 1cf8H1 LEU 11 HD23 0.12 0.00 -0.02 -0.04 0.89 0.95 1cf8H1 VAL 12 H 0.01 0.55 0.25 -0.55 8.24 8.51 1cf8H1 VAL 12 HA -0.01 0.16 0.95 -0.75 4.13 4.48 1cf8H1 VAL 12 HB -0.03 -0.04 -0.19 -0.04 2.12 1.82 1cf8H1 VAL 12 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.85 1cf8H1 VAL 12 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.63 1cf8H1 LYS 13 H 0.00 0.11 0.12 -0.55 8.42 8.10 1cf8H1 LYS 13 HA 0.03 0.37 0.59 -0.75 4.32 4.56 1cf8H1 LYS 13 HB2 0.00 -0.05 0.08 -0.04 1.87 1.86 1cf8H1 LYS 13 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1cf8H1 LYS 13 HG2 0.03 0.09 0.05 -0.04 1.46 1.60 1cf8H1 LYS 13 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.39 1cf8H1 LYS 13 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1cf8H1 LYS 13 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1cf8H1 LYS 13 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1cf8H1 LYS 13 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1cf8H1 PRO 14 HA 0.01 0.07 0.18 -0.51 4.44 4.19 1cf8H1 PRO 14 HB2 0.00 0.04 -0.06 -0.04 2.28 2.21 1cf8H1 PRO 14 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1cf8H1 PRO 14 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 1cf8H1 PRO 14 HG3 0.02 0.01 -0.20 -0.04 2.03 1.82 1cf8H1 PRO 14 HD2 0.01 0.11 -0.07 -0.04 3.68 3.70 1cf8H1 PRO 14 HD3 0.03 0.14 -0.35 -0.04 3.65 3.44 1cf8H1 SER 15 H -0.00 0.65 0.17 -0.55 8.46 8.73 1cf8H1 SER 15 HA -0.01 0.00 0.32 -0.75 4.49 4.05 1cf8H1 SER 15 HB2 -0.01 0.28 0.20 -0.04 3.95 4.38 1cf8H1 SER 15 HB3 -0.01 -0.05 0.18 -0.04 3.93 4.01 1cf8H1 GLN 16 H -0.01 0.20 -0.42 -0.55 8.47 7.68 1cf8H1 GLN 16 HA -0.03 0.16 0.85 -0.75 4.36 4.59 1cf8H1 GLN 16 HB2 -0.02 0.39 0.01 -0.04 2.15 2.49 1cf8H1 GLN 16 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1cf8H1 GLN 16 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 1cf8H1 GLN 16 HG3 -0.02 0.05 -0.17 -0.04 2.39 2.22 1cf8H1 GLN 16 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 1cf8H1 GLN 16 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1cf8H1 SER 17 H -0.05 0.15 0.16 -0.55 8.46 8.18 1cf8H1 SER 17 HA -0.07 0.40 1.00 -0.75 4.49 5.07 1cf8H1 SER 17 HB2 -0.07 -0.03 0.04 -0.04 3.95 3.85 1cf8H1 SER 17 HB3 -0.08 0.04 -0.17 -0.04 3.93 3.68 1cf8H1 LEU 18 H -0.13 0.56 0.29 -0.55 8.37 8.54 1cf8H1 LEU 18 HA -0.13 0.16 0.96 -0.75 4.35 4.58 1cf8H1 LEU 18 HB2 -0.22 0.07 -0.01 -0.04 1.64 1.44 1cf8H1 LEU 18 HB3 -0.14 -0.03 -0.06 -0.04 1.64 1.36 1cf8H1 LEU 18 HG -0.26 -0.04 0.05 -0.04 1.64 1.35 1cf8H1 LEU 18 HD13 -0.58 0.00 -0.36 -0.04 0.93 -0.04 1cf8H1 LEU 18 HD23 -0.39 0.00 -0.12 -0.04 0.89 0.34 1cf8H1 SER 19 H -0.15 0.19 0.16 -0.55 8.46 8.11 1cf8H1 SER 19 HA -0.22 0.56 1.24 -0.75 4.49 5.32 1cf8H1 SER 19 HB2 -0.11 -0.05 0.11 -0.04 3.95 3.86 1cf8H1 SER 19 HB3 -0.11 -0.01 0.00 -0.04 3.93 3.77 1cf8H1 LEU 20 H -0.31 0.45 0.40 -0.55 8.37 8.36 1cf8H1 LEU 20 HA -0.12 0.35 1.01 -0.75 4.35 4.84 1cf8H1 LEU 20 HB2 -0.93 -0.08 0.02 -0.04 1.64 0.60 1cf8H1 LEU 20 HB3 -0.25 -0.02 0.01 -0.04 1.64 1.34 1cf8H1 LEU 20 HG -0.45 -0.04 -0.45 -0.04 1.64 0.66 1cf8H1 LEU 20 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.28 1cf8H1 LEU 20 HD23 -0.14 0.03 -0.11 -0.04 0.89 0.63 1cf8H1 THR 21 H 0.10 0.58 0.38 -0.55 8.28 8.79 1cf8H1 THR 21 HA 0.29 0.27 1.05 -0.75 4.39 5.26 1cf8H1 THR 21 HB 0.13 -0.01 0.04 -0.04 4.32 4.44 1cf8H1 THR 21 HG23 0.09 -0.00 -0.20 -0.04 1.22 1.07 1cf8H1 CYS 22 H -0.21 0.61 0.25 -0.55 8.50 8.60 1cf8H1 CYS 22 HA -0.10 0.27 0.84 -0.75 4.58 4.83 1cf8H1 CYS 22 HB2 -1.20 -0.00 -0.08 -0.04 2.97 1.64 1cf8H1 CYS 22 HB3 -1.77 -0.04 0.16 -0.04 2.97 1.27 1cf8H1 THR 23 H -0.04 0.56 0.18 -0.55 8.28 8.43 1cf8H1 THR 23 HA -0.07 0.15 0.98 -0.75 4.39 4.69 1cf8H1 THR 23 HB 0.00 -0.02 0.17 -0.04 4.32 4.42 1cf8H1 THR 23 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1cf8H1 VAL 24 H -0.06 0.58 0.41 -0.55 8.24 8.63 1cf8H1 VAL 24 HA 0.05 0.35 0.98 -0.75 4.13 4.76 1cf8H1 VAL 24 HB -0.14 0.00 0.08 -0.04 2.12 2.02 1cf8H1 VAL 24 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.94 1cf8H1 VAL 24 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 1cf8H1 THR 25 H 0.04 0.51 0.35 -0.55 8.28 8.63 1cf8H1 THR 25 HA 0.01 0.15 0.73 -0.75 4.39 4.53 1cf8H1 THR 25 HB 0.01 -0.05 0.06 -0.04 4.32 4.31 1cf8H1 THR 25 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1cf8H1 GLY 26 H 0.02 0.18 0.12 -0.55 8.43 8.21 1cf8H1 GLY 26 HA2 0.03 0.06 0.34 -0.51 4.01 3.94 1cf8H1 GLY 26 HA3 0.03 -0.03 0.69 -0.51 4.01 4.19 1cf8H1 TYR 27 H 0.10 0.17 -0.25 -0.55 8.29 7.77 1cf8H1 TYR 27 HA 0.05 0.03 0.44 -0.75 4.56 4.32 1cf8H1 TYR 27 HB2 0.03 0.16 -0.28 -0.04 3.06 2.93 1cf8H1 TYR 27 HB3 0.17 -0.01 -0.20 -0.04 2.98 2.91 1cf8H1 TYR 27 HD2 0.29 0.06 -0.22 -0.04 7.15 7.24 1cf8H1 TYR 27 HE2 0.28 -0.02 -0.10 -0.04 6.85 6.98 1cf8H1 SER 28 H -0.34 0.13 0.11 -0.55 8.46 7.81 1cf8H1 SER 28 HA -0.07 0.17 0.52 -0.75 4.49 4.35 1cf8H1 SER 28 HB2 -0.18 -0.03 0.19 -0.04 3.95 3.89 1cf8H1 SER 28 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.86 1cf8H1 ILE 29 H -0.21 0.21 0.16 -0.55 8.25 7.87 1cf8H1 ILE 29 HA -0.45 0.17 0.41 -0.75 4.18 3.56 1cf8H1 ILE 29 HB -1.38 0.06 0.07 -0.04 1.89 0.59 1cf8H1 ILE 29 HG12 -0.28 -0.03 0.04 -0.04 1.49 1.18 1cf8H1 ILE 29 HG13 -0.28 0.05 -0.24 -0.04 1.21 0.70 1cf8H1 ILE 29 HG23 -1.18 0.01 -0.09 -0.04 0.93 -0.36 1cf8H1 ILE 29 HD13 -0.29 -0.02 -0.21 -0.04 0.88 0.32 1cf8H1 THR 30 H -0.00 -0.21 -0.83 -0.55 8.28 6.69 1cf8H1 THR 30 HA 0.18 0.37 0.86 -0.75 4.39 5.05 1cf8H1 THR 30 HB 0.06 0.04 0.02 -0.04 4.32 4.39 1cf8H1 THR 30 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1cf8H1 SER 31 H 0.02 0.11 -0.08 -0.55 8.46 7.96 1cf8H1 SER 31 HA -0.06 0.04 0.39 -0.75 4.49 4.11 1cf8H1 SER 31 HB2 -0.58 0.13 0.13 -0.04 3.95 3.59 1cf8H1 SER 31 HB3 -0.30 0.01 0.04 -0.04 3.93 3.63 1cf8H1 GLY 32 H 0.43 0.29 -0.20 -0.55 8.43 8.41 1cf8H1 GLY 32 HA2 -0.79 0.08 0.26 -0.51 4.01 3.06 1cf8H1 GLY 32 HA3 -0.25 -0.00 0.30 -0.51 4.01 3.54 1cf8H1 TYR 33 H -0.43 0.07 0.05 -0.55 8.29 7.43 1cf8H1 TYR 33 HA -0.25 -0.02 0.35 -0.75 4.56 3.88 1cf8H1 TYR 33 HB2 -0.40 0.23 -0.39 -0.04 3.06 2.46 1cf8H1 TYR 33 HB3 -1.14 0.14 -0.00 -0.04 2.98 1.94 1cf8H1 TYR 33 HD2 -0.47 -0.00 -0.11 -0.04 7.15 6.52 1cf8H1 TYR 33 HE2 -0.35 -0.01 -0.17 -0.04 6.85 6.27 1cf8H1 ALA 34 H -0.22 0.15 0.22 -0.55 8.40 7.99 1cf8H1 ALA 34 HA -0.15 0.09 0.76 -0.75 4.34 4.29 1cf8H1 ALA 34 HB3 -0.48 0.00 0.04 -0.04 1.41 0.93 1cf8H1 TRP 35 H 0.07 0.54 0.11 -0.55 7.97 8.14 1cf8H1 TRP 35 HA -0.32 0.21 0.93 -0.75 4.62 4.68 1cf8H1 TRP 35 HB2 -1.00 -0.01 0.22 -0.04 3.23 2.39 1cf8H1 TRP 35 HB3 -2.05 -0.01 0.02 -0.04 3.23 1.15 1cf8H1 TRP 35 HD1 -0.15 0.22 -0.11 -0.04 7.22 7.14 1cf8H1 TRP 35 HE1 0.11 0.30 -0.05 -0.04 10.20 10.52 1cf8H1 TRP 35 HE3 -0.11 -0.00 -0.15 -0.04 7.59 7.28 1cf8H1 TRP 35 HZ2 0.30 0.07 -0.14 -0.04 7.44 7.62 1cf8H1 TRP 35 HZ3 -0.06 0.00 -0.19 -0.04 7.13 6.84 1cf8H1 TRP 35 HH2 0.03 -0.01 -0.27 -0.04 7.19 6.90 1cf8H1 ASN 35 H -0.14 0.73 0.28 -0.55 8.53 8.86 1cf8H1 ASN 35 HA 0.20 0.27 1.01 -0.75 4.76 5.50 1cf8H1 ASN 35 HB2 -0.06 -0.01 0.04 -0.04 2.88 2.82 1cf8H1 ASN 35 HB3 0.19 -0.00 0.02 -0.04 2.79 2.96 1cf8H1 ASN 35 HD21 -0.05 -0.08 -0.10 -0.04 7.03 6.76 1cf8H1 ASN 35 HD22 -0.15 0.29 0.02 -0.04 7.74 7.86 1cf8H1 TRP 36 H 0.14 0.56 0.35 -0.55 7.97 8.48 1cf8H1 TRP 36 HA 0.11 0.28 0.95 -0.75 4.62 5.21 1cf8H1 TRP 36 HB2 0.02 -0.05 0.13 -0.04 3.23 3.29 1cf8H1 TRP 36 HB3 0.05 -0.01 0.02 -0.04 3.23 3.25 1cf8H1 TRP 36 HD1 0.24 -0.02 -0.17 -0.04 7.22 7.24 1cf8H1 TRP 36 HE1 0.11 0.05 -0.55 -0.04 10.20 9.77 1cf8H1 TRP 36 HE3 0.10 0.22 -0.18 -0.04 7.59 7.69 1cf8H1 TRP 36 HZ2 -0.34 0.09 -0.35 -0.04 7.44 6.79 1cf8H1 TRP 36 HZ3 0.01 -0.04 -0.37 -0.04 7.13 6.70 1cf8H1 TRP 36 HH2 -0.15 0.07 -0.53 -0.04 7.19 6.54 1cf8H1 ILE 37 H 0.29 0.89 0.27 -0.55 8.25 9.16 1cf8H1 ILE 37 HA 0.06 0.11 1.00 -0.75 4.18 4.60 1cf8H1 ILE 37 HB 0.10 -0.03 -0.03 -0.04 1.89 1.88 1cf8H1 ILE 37 HG12 0.14 -0.01 -0.10 -0.04 1.49 1.48 1cf8H1 ILE 37 HG13 -0.03 -0.14 -0.58 -0.04 1.21 0.42 1cf8H1 ILE 37 HG23 0.26 0.01 -0.21 -0.04 0.93 0.95 1cf8H1 ILE 37 HD13 -0.62 0.01 -0.19 -0.04 0.88 0.04 1cf8H1 ARG 38 H -0.05 0.52 0.30 -0.55 8.46 8.68 1cf8H1 ARG 38 HA -0.15 0.27 1.24 -0.75 4.34 4.95 1cf8H1 ARG 38 HB2 -1.02 0.10 -0.11 -0.04 1.90 0.82 1cf8H1 ARG 38 HB3 -0.82 -0.06 -0.11 -0.04 1.80 0.77 1cf8H1 ARG 38 HG2 -0.26 -0.01 0.03 -0.04 1.67 1.38 1cf8H1 ARG 38 HG3 -0.82 -0.03 -0.13 -0.04 1.67 0.65 1cf8H1 ARG 38 HD2 -0.55 0.10 -0.19 -0.04 3.22 2.54 1cf8H1 ARG 38 HD3 -0.25 -0.01 -0.13 -0.04 3.22 2.78 1cf8H1 GLN 39 H -0.23 0.72 0.29 -0.55 8.47 8.70 1cf8H1 GLN 39 HA -0.12 0.25 0.94 -0.75 4.36 4.67 1cf8H1 GLN 39 HB2 0.25 -0.05 -0.07 -0.04 2.15 2.23 1cf8H1 GLN 39 HB3 0.11 -0.07 0.15 -0.04 2.02 2.17 1cf8H1 GLN 39 HG2 0.07 0.02 -0.17 -0.04 2.40 2.28 1cf8H1 GLN 39 HG3 0.06 0.15 -0.27 -0.04 2.39 2.29 1cf8H1 GLN 39 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 1cf8H1 GLN 39 HE22 0.05 0.34 0.05 -0.04 7.69 8.08 1cf8H1 PHE 40 H -0.09 0.73 0.15 -0.55 8.34 8.58 1cf8H1 PHE 40 HA -0.00 0.18 0.70 -0.75 4.62 4.74 1cf8H1 PHE 40 HB2 0.03 -0.12 0.08 -0.04 3.15 3.09 1cf8H1 PHE 40 HB3 0.02 0.10 0.22 -0.04 3.06 3.36 1cf8H1 PHE 40 HD2 0.02 0.14 -0.01 -0.04 7.28 7.39 1cf8H1 PHE 40 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.21 1cf8H1 PHE 40 HZ 0.02 -0.07 -0.10 -0.04 7.32 7.12 1cf8H1 PRO 41 HA 0.09 0.05 0.63 -0.51 4.44 4.70 1cf8H1 PRO 41 HB2 0.10 0.02 0.06 -0.04 2.28 2.41 1cf8H1 PRO 41 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 1cf8H1 PRO 41 HG2 0.12 0.04 0.06 -0.04 2.03 2.21 1cf8H1 PRO 41 HG3 0.11 0.02 0.01 -0.04 2.03 2.12 1cf8H1 PRO 41 HD2 0.19 0.09 0.27 -0.04 3.68 4.18 1cf8H1 PRO 41 HD3 0.22 0.35 0.24 -0.04 3.65 4.41 1cf8H1 GLY 42 H 0.08 0.20 0.10 -0.55 8.43 8.26 1cf8H1 GLY 42 HA2 0.06 0.02 0.36 -0.51 4.01 3.93 1cf8H1 GLY 42 HA3 0.07 0.21 0.86 -0.51 4.01 4.64 1cf8H1 ASN 43 H 0.10 0.34 -0.40 -0.55 8.53 8.04 1cf8H1 ASN 43 HA 0.08 0.15 0.23 -0.75 4.76 4.47 1cf8H1 ASN 43 HB2 0.05 0.29 0.28 -0.04 2.88 3.46 1cf8H1 ASN 43 HB3 0.04 -0.04 0.15 -0.04 2.79 2.91 1cf8H1 ASN 43 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 1cf8H1 ASN 43 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1cf8H1 LYS 44 H 0.16 0.09 -0.39 -0.55 8.42 7.72 1cf8H1 LYS 44 HA 0.12 0.03 0.39 -0.75 4.32 4.12 1cf8H1 LYS 44 HB2 0.33 -0.02 0.05 -0.04 1.87 2.19 1cf8H1 LYS 44 HB3 0.22 0.05 -0.00 -0.04 1.79 2.02 1cf8H1 LYS 44 HG2 0.09 0.03 -0.07 -0.04 1.46 1.47 1cf8H1 LYS 44 HG3 0.10 0.02 -0.05 -0.04 1.46 1.49 1cf8H1 LYS 44 HD2 0.08 0.01 -0.00 -0.04 1.69 1.74 1cf8H1 LYS 44 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1cf8H1 LYS 44 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1cf8H1 LYS 44 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1cf8H1 LEU 45 H 0.12 0.10 0.25 -0.55 8.37 8.29 1cf8H1 LEU 45 HA 0.02 0.31 0.98 -0.75 4.35 4.91 1cf8H1 LEU 45 HB2 0.12 -0.06 0.14 -0.04 1.64 1.79 1cf8H1 LEU 45 HB3 0.16 -0.04 -0.07 -0.04 1.64 1.65 1cf8H1 LEU 45 HG 0.07 0.15 -0.04 -0.04 1.64 1.77 1cf8H1 LEU 45 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 1cf8H1 LEU 45 HD23 0.18 0.01 -0.18 -0.04 0.89 0.85 1cf8H1 GLU 46 H -0.02 0.74 0.31 -0.55 8.60 9.08 1cf8H1 GLU 46 HA 0.19 0.13 0.93 -0.75 4.29 4.79 1cf8H1 GLU 46 HB2 0.32 0.03 -0.14 -0.04 2.09 2.26 1cf8H1 GLU 46 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 1cf8H1 GLU 46 HG2 0.11 -0.00 -0.48 -0.04 2.34 1.93 1cf8H1 GLU 46 HG3 0.20 -0.01 -0.01 -0.04 2.34 2.49 1cf8H1 TRP 47 H 0.36 0.16 0.12 -0.55 7.97 8.06 1cf8H1 TRP 47 HA 0.09 0.07 0.76 -0.75 4.62 4.79 1cf8H1 TRP 47 HB2 0.08 0.02 0.07 -0.04 3.23 3.36 1cf8H1 TRP 47 HB3 0.08 -0.01 0.15 -0.04 3.23 3.41 1cf8H1 TRP 47 HD1 0.04 0.00 -0.04 -0.04 7.22 7.19 1cf8H1 TRP 47 HE1 0.20 0.01 -0.17 -0.04 10.20 10.20 1cf8H1 TRP 47 HE3 0.08 -0.02 -0.14 -0.04 7.59 7.47 1cf8H1 TRP 47 HZ2 0.03 -0.01 -0.27 -0.04 7.44 7.15 1cf8H1 TRP 47 HZ3 0.05 0.02 -0.42 -0.04 7.13 6.74 1cf8H1 TRP 47 HH2 -0.13 -0.02 -0.51 -0.04 7.19 6.49 1cf8H1 MET 48 H -0.45 0.48 0.45 -0.55 8.47 8.41 1cf8H1 MET 48 HA -0.25 0.10 0.85 -0.75 4.52 4.47 1cf8H1 MET 48 HB2 -0.10 0.15 0.14 -0.04 2.15 2.30 1cf8H1 MET 48 HB3 -0.12 -0.05 0.00 -0.04 2.03 1.82 1cf8H1 MET 48 HG2 -0.03 -0.02 -0.11 -0.04 2.63 2.43 1cf8H1 MET 48 HG3 -0.05 0.03 -0.03 -0.04 2.56 2.47 1cf8H1 MET 48 HE3 0.07 -0.00 -0.09 -0.04 2.10 2.04 1cf8H1 GLY 49 H -0.98 0.35 0.36 -0.55 8.43 7.62 1cf8H1 GLY 49 HA2 -1.28 0.05 0.29 -0.51 4.01 2.56 1cf8H1 GLY 49 HA3 -0.17 0.12 0.73 -0.51 4.01 4.19 1cf8H1 TYR 50 H -0.01 0.59 0.40 -0.55 8.29 8.72 1cf8H1 TYR 50 HA 0.18 0.36 0.60 -0.75 4.56 4.94 1cf8H1 TYR 50 HB2 0.14 -0.09 -0.24 -0.04 3.06 2.83 1cf8H1 TYR 50 HB3 0.40 0.02 -0.24 -0.04 2.98 3.11 1cf8H1 TYR 50 HD2 0.34 0.01 -0.48 -0.04 7.15 6.98 1cf8H1 TYR 50 HE2 0.02 0.05 -0.10 -0.04 6.85 6.77 1cf8H1 ILE 51 H 0.25 0.50 0.18 -0.55 8.25 8.64 1cf8H1 ILE 51 HA 0.20 0.12 0.63 -0.75 4.18 4.39 1cf8H1 ILE 51 HB 0.21 0.02 -0.11 -0.04 1.89 1.96 1cf8H1 ILE 51 HG12 0.03 -0.08 -0.18 -0.04 1.49 1.22 1cf8H1 ILE 51 HG13 0.05 0.18 -0.28 -0.04 1.21 1.12 1cf8H1 ILE 51 HG23 -0.10 0.03 0.06 -0.04 0.93 0.88 1cf8H1 ILE 51 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.74 1cf8H1 ARG 52 H 0.22 0.53 0.02 -0.55 8.46 8.68 1cf8H1 ARG 52 HA 0.12 0.10 0.82 -0.75 4.34 4.63 1cf8H1 ARG 52 HB2 0.13 0.16 0.13 -0.04 1.90 2.28 1cf8H1 ARG 52 HB3 -0.15 -0.19 0.07 -0.04 1.80 1.50 1cf8H1 ARG 52 HG2 -0.23 -0.06 0.07 -0.04 1.67 1.41 1cf8H1 ARG 52 HG3 -0.11 -0.00 0.04 -0.04 1.67 1.56 1cf8H1 ARG 52 HD2 -0.22 -0.03 -0.00 -0.04 3.22 2.93 1cf8H1 ARG 52 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1cf8H1 TYR 53 H 0.42 0.38 0.15 -0.55 8.29 8.69 1cf8H1 TYR 53 HA 0.20 0.36 0.43 -0.75 4.56 4.80 1cf8H1 TYR 53 HB2 0.15 0.03 -0.22 -0.04 3.06 2.98 1cf8H1 TYR 53 HB3 0.34 0.36 -0.20 -0.04 2.98 3.44 1cf8H1 TYR 53 HD2 0.04 0.27 -0.19 -0.04 7.15 7.23 1cf8H1 TYR 53 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1cf8H1 SER 54 H -0.88 -0.03 -0.32 -0.55 8.46 6.69 1cf8H1 SER 54 HA -0.09 0.14 0.50 -0.75 4.49 4.29 1cf8H1 SER 54 HB2 -0.15 0.02 0.05 -0.04 3.95 3.83 1cf8H1 SER 54 HB3 -0.45 0.02 0.05 -0.04 3.93 3.51 1cf8H1 GLY 55 H -0.07 0.38 -0.38 -0.55 8.43 7.82 1cf8H1 GLY 55 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 1cf8H1 GLY 55 HA3 -0.01 0.19 0.85 -0.51 4.01 4.53 1cf8H1 ASP 56 H -0.04 0.01 -0.07 -0.55 8.40 7.76 1cf8H1 ASP 56 HA -0.01 0.18 0.87 -0.75 4.63 4.92 1cf8H1 ASP 56 HB2 -0.01 0.11 0.02 -0.04 2.71 2.78 1cf8H1 ASP 56 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1cf8H1 THR 57 H -0.07 0.15 0.25 -0.55 8.28 8.07 1cf8H1 THR 57 HA -0.04 0.21 0.91 -0.75 4.39 4.72 1cf8H1 THR 57 HB -0.54 0.03 0.13 -0.04 4.32 3.89 1cf8H1 THR 57 HG23 0.10 0.06 0.08 -0.04 1.22 1.43 1cf8H1 ARG 58 H -0.47 0.53 0.36 -0.55 8.46 8.33 1cf8H1 ARG 58 HA -0.29 0.13 0.72 -0.75 4.34 4.14 1cf8H1 ARG 58 HB2 -1.48 -0.05 0.03 -0.04 1.90 0.35 1cf8H1 ARG 58 HB3 -0.26 0.00 -0.07 -0.04 1.80 1.43 1cf8H1 ARG 58 HG2 -0.06 -0.03 -0.04 -0.04 1.67 1.50 1cf8H1 ARG 58 HG3 -0.09 0.03 0.08 -0.04 1.67 1.65 1cf8H1 ARG 58 HD2 -0.13 0.24 -0.53 -0.04 3.22 2.76 1cf8H1 ARG 58 HD3 0.11 -0.06 -0.19 -0.04 3.22 3.04 1cf8H1 TYR 59 H 0.02 0.21 0.13 -0.55 8.29 8.09 1cf8H1 TYR 59 HA -0.14 0.19 1.22 -0.75 4.56 5.07 1cf8H1 TYR 59 HB2 0.02 -0.01 -0.03 -0.04 3.06 3.00 1cf8H1 TYR 59 HB3 -0.03 0.16 -0.00 -0.04 2.98 3.07 1cf8H1 TYR 59 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 1cf8H1 TYR 59 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1cf8H1 ASN 60 H -0.10 0.83 0.30 -0.55 8.53 9.01 1cf8H1 ASN 60 HA 0.47 0.06 0.45 -0.75 4.76 4.99 1cf8H1 ASN 60 HB2 0.06 0.19 0.20 -0.04 2.88 3.29 1cf8H1 ASN 60 HB3 0.04 -0.08 0.30 -0.04 2.79 3.01 1cf8H1 ASN 60 HD21 0.25 -0.09 0.07 -0.04 7.03 7.23 1cf8H1 ASN 60 HD22 0.36 0.60 0.20 -0.04 7.74 8.86 1cf8H1 PRO 61 HA 0.10 0.14 0.37 -0.51 4.44 4.55 1cf8H1 PRO 61 HB2 0.08 0.01 -0.04 -0.04 2.28 2.28 1cf8H1 PRO 61 HB3 0.09 0.04 0.12 -0.04 2.02 2.23 1cf8H1 PRO 61 HG2 0.12 -0.05 0.10 -0.04 2.03 2.16 1cf8H1 PRO 61 HG3 0.10 0.04 0.09 -0.04 2.03 2.22 1cf8H1 PRO 61 HD2 0.26 0.02 0.30 -0.04 3.68 4.22 1cf8H1 PRO 61 HD3 0.19 0.25 0.27 -0.04 3.65 4.31 1cf8H1 SER 62 H 0.12 0.08 -0.31 -0.55 8.46 7.80 1cf8H1 SER 62 HA 0.06 0.05 0.41 -0.75 4.49 4.25 1cf8H1 SER 62 HB2 0.07 0.01 0.03 -0.04 3.95 4.03 1cf8H1 SER 62 HB3 0.09 -0.01 0.08 -0.04 3.93 4.05 1cf8H1 LEU 63 H 0.06 0.32 -0.38 -0.55 8.37 7.82 1cf8H1 LEU 63 HA 0.01 0.04 0.49 -0.75 4.35 4.14 1cf8H1 LEU 63 HB2 -0.03 0.20 0.23 -0.04 1.64 1.99 1cf8H1 LEU 63 HB3 -0.06 -0.10 0.14 -0.04 1.64 1.58 1cf8H1 LEU 63 HG 0.05 -0.10 -0.01 -0.04 1.64 1.54 1cf8H1 LEU 63 HD13 -0.04 0.03 0.08 -0.04 0.93 0.95 1cf8H1 LEU 63 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 1cf8H1 LYS 64 H 0.02 0.53 -0.45 -0.55 8.42 7.97 1cf8H1 LYS 64 HA 0.03 0.13 0.27 -0.75 4.32 4.00 1cf8H1 LYS 64 HB2 0.00 -0.20 0.18 -0.04 1.87 1.81 1cf8H1 LYS 64 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 1cf8H1 LYS 64 HG2 0.03 0.07 0.11 -0.04 1.46 1.63 1cf8H1 LYS 64 HG3 0.02 0.26 0.19 -0.04 1.46 1.88 1cf8H1 LYS 64 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1cf8H1 LYS 64 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1cf8H1 LYS 64 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 1cf8H1 LYS 64 HE3 0.02 0.04 0.07 -0.04 2.99 3.08 1cf8H1 SER 65 H -0.01 0.11 0.06 -0.55 8.46 8.08 1cf8H1 SER 65 HA -0.02 0.27 0.85 -0.75 4.49 4.84 1cf8H1 SER 65 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 1cf8H1 SER 65 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1cf8H1 ARG 66 H -0.05 0.12 -0.42 -0.55 8.46 7.56 1cf8H1 ARG 66 HA -0.05 0.13 0.70 -0.75 4.34 4.36 1cf8H1 ARG 66 HB2 -0.05 0.00 -0.10 -0.04 1.90 1.71 1cf8H1 ARG 66 HB3 -0.05 0.16 -0.02 -0.04 1.80 1.86 1cf8H1 ARG 66 HG2 -0.02 0.04 -0.17 -0.04 1.67 1.48 1cf8H1 ARG 66 HG3 -0.02 -0.19 -0.12 -0.04 1.67 1.30 1cf8H1 ARG 66 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1cf8H1 ARG 66 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1cf8H1 ILE 67 H -0.16 0.25 -0.08 -0.55 8.25 7.71 1cf8H1 ILE 67 HA -0.20 0.30 1.02 -0.75 4.18 4.54 1cf8H1 ILE 67 HB -0.20 -0.06 0.08 -0.04 1.89 1.67 1cf8H1 ILE 67 HG12 -0.43 -0.04 -0.14 -0.04 1.49 0.84 1cf8H1 ILE 67 HG13 -0.22 0.01 0.02 -0.04 1.21 0.98 1cf8H1 ILE 67 HG23 -0.64 0.06 -0.01 -0.04 0.93 0.30 1cf8H1 ILE 67 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 1cf8H1 SER 68 H -0.22 0.32 0.23 -0.55 8.46 8.24 1cf8H1 SER 68 HA -0.19 0.06 0.58 -0.75 4.49 4.19 1cf8H1 SER 68 HB2 -0.07 0.12 -0.20 -0.04 3.95 3.76 1cf8H1 SER 68 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.85 1cf8H1 ILE 69 H 0.37 0.22 0.13 -0.55 8.25 8.42 1cf8H1 ILE 69 HA 0.26 0.40 1.14 -0.75 4.18 5.22 1cf8H1 ILE 69 HB 0.47 -0.05 0.05 -0.04 1.89 2.32 1cf8H1 ILE 69 HG12 0.36 0.11 -0.02 -0.04 1.49 1.90 1cf8H1 ILE 69 HG13 0.18 -0.16 -0.40 -0.04 1.21 0.80 1cf8H1 ILE 69 HG23 0.54 0.07 -0.08 -0.04 0.93 1.42 1cf8H1 ILE 69 HD13 0.43 0.01 -0.19 -0.04 0.88 1.09 1cf8H1 THR 70 H 0.35 0.33 0.26 -0.55 8.28 8.67 1cf8H1 THR 70 HA 0.20 0.19 0.77 -0.75 4.39 4.79 1cf8H1 THR 70 HB 0.23 0.00 0.16 -0.04 4.32 4.67 1cf8H1 THR 70 HG23 0.14 -0.00 -0.22 -0.04 1.22 1.11 1cf8H1 ARG 71 H 0.17 0.24 0.23 -0.55 8.46 8.55 1cf8H1 ARG 71 HA -0.19 0.16 0.97 -0.75 4.34 4.53 1cf8H1 ARG 71 HB2 -0.09 -0.01 0.05 -0.04 1.90 1.80 1cf8H1 ARG 71 HB3 0.01 0.04 -0.14 -0.04 1.80 1.67 1cf8H1 ARG 71 HG2 0.05 -0.03 -0.00 -0.04 1.67 1.64 1cf8H1 ARG 71 HG3 0.01 -0.10 -0.26 -0.04 1.67 1.27 1cf8H1 ARG 71 HD2 -0.11 -0.00 -0.15 -0.04 3.22 2.92 1cf8H1 ARG 71 HD3 -0.04 0.05 -0.14 -0.04 3.22 3.05 1cf8H1 ASP 72 H -0.12 0.65 0.24 -0.55 8.40 8.62 1cf8H1 ASP 72 HA 0.08 0.14 0.89 -0.75 4.63 4.98 1cf8H1 ASP 72 HB2 0.32 0.10 -0.14 -0.04 2.71 2.95 1cf8H1 ASP 72 HB3 0.07 0.02 0.13 -0.04 2.70 2.88 1cf8H1 THR 73 H 0.00 0.24 0.06 -0.55 8.28 8.04 1cf8H1 THR 73 HA -0.06 0.06 0.37 -0.75 4.39 4.01 1cf8H1 THR 73 HB -0.00 -0.03 0.16 -0.04 4.32 4.40 1cf8H1 THR 73 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1cf8H1 SER 74 H 0.00 0.08 -0.08 -0.55 8.46 7.91 1cf8H1 SER 74 HA -0.01 0.10 0.42 -0.75 4.49 4.25 1cf8H1 SER 74 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 1cf8H1 SER 74 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1cf8H1 LYS 75 H 0.01 0.01 -0.21 -0.55 8.42 7.68 1cf8H1 LYS 75 HA -0.00 0.15 0.56 -0.75 4.32 4.28 1cf8H1 LYS 75 HB2 0.04 0.00 -0.01 -0.04 1.87 1.86 1cf8H1 LYS 75 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 1cf8H1 LYS 75 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 1cf8H1 LYS 75 HG3 0.04 -0.10 -0.02 -0.04 1.46 1.34 1cf8H1 LYS 75 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 1cf8H1 LYS 75 HD3 0.04 0.03 -0.03 -0.04 1.68 1.69 1cf8H1 LYS 75 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1cf8H1 LYS 75 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1cf8H1 ASN 76 H -0.05 0.22 -0.34 -0.55 8.53 7.81 1cf8H1 ASN 76 HA -0.13 -0.08 0.37 -0.75 4.76 4.17 1cf8H1 ASN 76 HB2 -0.06 0.01 -0.17 -0.04 2.88 2.62 1cf8H1 ASN 76 HB3 -0.06 0.26 0.37 -0.04 2.79 3.32 1cf8H1 ASN 76 HD21 -0.03 0.29 -0.09 -0.04 7.03 7.16 1cf8H1 ASN 76 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.69 1cf8H1 GLN 77 H -0.15 0.23 0.14 -0.55 8.47 8.14 1cf8H1 GLN 77 HA -0.13 0.17 0.74 -0.75 4.36 4.39 1cf8H1 GLN 77 HB2 -0.21 0.08 -0.04 -0.04 2.15 1.94 1cf8H1 GLN 77 HB3 -0.09 0.12 -0.10 -0.04 2.02 1.91 1cf8H1 GLN 77 HG2 -0.09 -0.14 -0.13 -0.04 2.40 2.00 1cf8H1 GLN 77 HG3 -0.42 -0.02 -0.26 -0.04 2.39 1.65 1cf8H1 GLN 77 HE21 0.17 0.02 -0.09 -0.04 6.97 7.02 1cf8H1 GLN 77 HE22 0.37 -0.07 -0.12 -0.04 7.69 7.83 1cf8H1 PHE 78 H -0.33 0.40 0.34 -0.55 8.34 8.19 1cf8H1 PHE 78 HA -0.53 0.08 1.20 -0.75 4.62 4.61 1cf8H1 PHE 78 HB2 0.03 0.15 0.16 -0.04 3.15 3.44 1cf8H1 PHE 78 HB3 -0.20 -0.07 0.02 -0.04 3.06 2.78 1cf8H1 PHE 78 HD2 -0.13 -0.02 -0.08 -0.04 7.28 7.01 1cf8H1 PHE 78 HE2 -0.47 0.04 -0.26 -0.04 7.38 6.64 1cf8H1 PHE 78 HZ -0.28 -0.01 -0.14 -0.04 7.32 6.85 1cf8H1 PHE 79 H 0.22 1.00 0.46 -0.55 8.34 9.47 1cf8H1 PHE 79 HA 0.22 0.33 1.23 -0.75 4.62 5.65 1cf8H1 PHE 79 HB2 0.09 -0.11 -0.04 -0.04 3.15 3.05 1cf8H1 PHE 79 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 1cf8H1 PHE 79 HD2 0.06 -0.00 -0.25 -0.04 7.28 7.05 1cf8H1 PHE 79 HE2 0.03 0.02 -0.28 -0.04 7.38 7.11 1cf8H1 PHE 79 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 1cf8H1 LEU 80 H -0.04 0.59 0.37 -0.55 8.37 8.73 1cf8H1 LEU 80 HA -0.18 0.23 1.00 -0.75 4.35 4.64 1cf8H1 LEU 80 HB2 -2.36 0.00 -0.09 -0.04 1.64 -0.85 1cf8H1 LEU 80 HB3 -1.24 -0.07 0.14 -0.04 1.64 0.43 1cf8H1 LEU 80 HG -0.47 0.05 -0.41 -0.04 1.64 0.77 1cf8H1 LEU 80 HD13 -0.32 0.00 -0.07 -0.04 0.93 0.50 1cf8H1 LEU 80 HD23 -0.67 -0.01 -0.14 -0.04 0.89 0.03 1cf8H1 GLN 81 H -0.13 0.65 0.28 -0.55 8.47 8.73 1cf8H1 GLN 81 HA -0.16 0.22 0.92 -0.75 4.36 4.58 1cf8H1 GLN 81 HB2 -0.07 0.01 0.15 -0.04 2.15 2.20 1cf8H1 GLN 81 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.86 1cf8H1 GLN 81 HG2 -0.09 0.01 -0.08 -0.04 2.40 2.20 1cf8H1 GLN 81 HG3 -0.04 -0.07 -0.35 -0.04 2.39 1.89 1cf8H1 GLN 81 HE21 0.03 -0.02 -0.15 -0.04 6.97 6.78 1cf8H1 GLN 81 HE22 0.05 0.05 -0.24 -0.04 7.69 7.52 1cf8H1 LEU 82 H -0.18 0.58 0.19 -0.55 8.37 8.42 1cf8H1 LEU 82 HA -0.13 0.35 0.88 -0.75 4.35 4.70 1cf8H1 LEU 82 HB2 -0.17 -0.04 -0.05 -0.04 1.64 1.34 1cf8H1 LEU 82 HB3 -0.16 -0.05 0.16 -0.04 1.64 1.55 1cf8H1 LEU 82 HG -0.05 0.14 -0.20 -0.04 1.64 1.49 1cf8H1 LEU 82 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1cf8H1 LEU 82 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 1cf8H1 ASN 82 H -0.08 0.74 0.21 -0.55 8.53 8.85 1cf8H1 ASN 82 HA -0.06 0.04 0.57 -0.75 4.76 4.55 1cf8H1 ASN 82 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.74 1cf8H1 ASN 82 HB3 -0.04 -0.10 0.05 -0.04 2.79 2.66 1cf8H1 ASN 82 HD21 -0.05 -0.02 -0.09 -0.04 7.03 6.83 1cf8H1 ASN 82 HD22 -0.04 0.07 0.06 -0.04 7.74 7.79 1cf8H1 SER 82 H -0.03 0.11 -0.07 -0.55 8.46 7.92 1cf8H1 SER 82 HA -0.02 0.04 0.17 -0.75 4.49 3.93 1cf8H1 SER 82 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 1cf8H1 SER 82 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 1cf8H1 VAL 82 H -0.02 0.57 -0.18 -0.55 8.24 8.06 1cf8H1 VAL 82 HA 0.00 0.15 0.47 -0.75 4.13 4.00 1cf8H1 VAL 82 HB 0.01 -0.05 0.01 -0.04 2.12 2.05 1cf8H1 VAL 82 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.81 1cf8H1 VAL 82 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.63 1cf8H1 THR 83 H 0.03 0.20 0.20 -0.55 8.28 8.16 1cf8H1 THR 83 HA 0.01 0.15 0.67 -0.75 4.39 4.47 1cf8H1 THR 83 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 1cf8H1 THR 83 HG23 0.00 0.07 -0.16 -0.04 1.22 1.09 1cf8H1 THR 84 H 0.02 0.19 0.14 -0.55 8.28 8.08 1cf8H1 THR 84 HA 0.06 0.25 0.48 -0.75 4.39 4.42 1cf8H1 THR 84 HB 0.04 0.05 0.13 -0.04 4.32 4.50 1cf8H1 THR 84 HG23 0.03 0.06 0.12 -0.04 1.22 1.38 1cf8H1 GLU 85 H 0.03 -0.03 -0.48 -0.55 8.60 7.57 1cf8H1 GLU 85 HA 0.01 0.16 0.57 -0.75 4.29 4.28 1cf8H1 GLU 85 HB2 -0.00 -0.07 0.04 -0.04 2.09 2.01 1cf8H1 GLU 85 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.93 1cf8H1 GLU 85 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 1cf8H1 GLU 85 HG3 -0.08 0.06 0.06 -0.04 2.34 2.34 1cf8H1 ASP 86 H 0.09 0.37 -0.20 -0.55 8.40 8.12 1cf8H1 ASP 86 HA 0.30 0.13 0.50 -0.75 4.63 4.80 1cf8H1 ASP 86 HB2 0.10 0.05 -0.01 -0.04 2.71 2.81 1cf8H1 ASP 86 HB3 0.19 0.01 0.05 -0.04 2.70 2.91 1cf8H1 THR 87 H 0.15 0.20 -0.58 -0.55 8.28 7.50 1cf8H1 THR 87 HA 0.16 0.23 0.67 -0.75 4.39 4.69 1cf8H1 THR 87 HB 0.14 0.09 0.23 -0.04 4.32 4.73 1cf8H1 THR 87 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.27 1cf8H1 ALA 88 H 0.20 0.52 0.39 -0.55 8.40 8.97 1cf8H1 ALA 88 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 1cf8H1 ALA 88 HB3 -0.27 0.09 -0.24 -0.04 1.41 0.94 1cf8H1 THR 89 H -0.13 0.59 0.26 -0.55 8.28 8.45 1cf8H1 THR 89 HA -0.05 0.16 0.76 -0.75 4.39 4.51 1cf8H1 THR 89 HB -0.14 -0.01 0.16 -0.04 4.32 4.30 1cf8H1 THR 89 HG23 -0.43 -0.01 -0.29 -0.04 1.22 0.46 1cf8H1 TYR 90 H 0.10 0.84 0.32 -0.55 8.29 9.00 1cf8H1 TYR 90 HA -0.02 0.14 0.99 -0.75 4.56 4.91 1cf8H1 TYR 90 HB2 -0.07 0.04 0.10 -0.04 3.06 3.09 1cf8H1 TYR 90 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.86 1cf8H1 TYR 90 HD2 -0.11 0.07 -0.12 -0.04 7.15 6.94 1cf8H1 TYR 90 HE2 -0.08 0.05 -0.05 -0.04 6.85 6.73 1cf8H1 TYR 91 H 0.35 0.90 0.42 -0.55 8.29 9.42 1cf8H1 TYR 91 HA 0.28 0.07 1.02 -0.75 4.56 5.17 1cf8H1 TYR 91 HB2 0.28 0.05 0.03 -0.04 3.06 3.37 1cf8H1 TYR 91 HB3 0.36 -0.03 -0.05 -0.04 2.98 3.21 1cf8H1 TYR 91 HD2 0.28 0.04 -0.19 -0.04 7.15 7.23 1cf8H1 TYR 91 HE2 0.08 0.10 -0.20 -0.04 6.85 6.79 1cf8H1 CYS 92 H 0.16 0.15 0.20 -0.55 8.50 8.46 1cf8H1 CYS 92 HA -0.36 0.45 1.04 -0.75 4.58 4.96 1cf8H1 CYS 92 HB2 -0.84 0.10 0.03 -0.04 2.97 2.21 1cf8H1 CYS 92 HB3 -1.93 -0.01 -0.08 -0.04 2.97 0.92 1cf8H1 ALA 93 H -0.22 0.53 0.25 -0.55 8.40 8.43 1cf8H1 ALA 93 HA -0.24 0.23 0.80 -0.75 4.34 4.37 1cf8H1 ALA 93 HB3 -1.09 -0.01 -0.04 -0.04 1.41 0.23 1cf8H1 ILE 94 H -0.37 0.61 0.39 -0.55 8.25 8.33 1cf8H1 ILE 94 HA -0.46 0.20 0.84 -0.75 4.18 4.01 1cf8H1 ILE 94 HB -1.12 -0.12 0.16 -0.04 1.89 0.76 1cf8H1 ILE 94 HG12 -0.40 0.08 0.01 -0.04 1.49 1.13 1cf8H1 ILE 94 HG13 -0.58 -0.06 -0.39 -0.04 1.21 0.14 1cf8H1 ILE 94 HG23 -1.45 0.08 -0.13 -0.04 0.93 -0.61 1cf8H1 ILE 94 HD13 -1.18 0.00 -0.16 -0.04 0.88 -0.50 1cf8H1 GLY 95 H -0.21 0.15 0.18 -0.55 8.43 8.00 1cf8H1 GLY 95 HA2 -0.07 0.02 0.32 -0.51 4.01 3.76 1cf8H1 GLY 95 HA3 -0.11 0.19 0.78 -0.51 4.01 4.36 1cf8H1 TYR 96 H 0.11 0.60 0.19 -0.55 8.29 8.64 1cf8H1 TYR 96 HA -0.03 0.06 0.51 -0.75 4.56 4.35 1cf8H1 TYR 96 HB2 -0.03 0.05 -0.03 -0.04 3.06 3.02 1cf8H1 TYR 96 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.94 1cf8H1 TYR 96 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.02 1cf8H1 TYR 96 HE2 -0.05 0.00 -0.00 -0.04 6.85 6.76 1cf8H1 GLY 97 H -0.75 0.14 0.11 -0.55 8.43 7.38 1cf8H1 GLY 97 HA2 -0.34 0.05 0.31 -0.51 4.01 3.52 1cf8H1 GLY 97 HA3 -0.18 -0.01 0.45 -0.51 4.01 3.75 1cf8H1 ASN 98 H -0.05 0.11 0.24 -0.55 8.53 8.28 1cf8H1 ASN 98 HA -0.07 0.13 0.62 -0.75 4.76 4.69 1cf8H1 ASN 98 HB2 -0.04 0.03 0.13 -0.04 2.88 2.96 1cf8H1 ASN 98 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.81 1cf8H1 ASN 98 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 1cf8H1 ASN 98 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1cf8H1 SER 99 H -0.03 0.19 -0.06 -0.55 8.46 8.01 1cf8H1 SER 99 HA -0.16 0.18 0.78 -0.75 4.49 4.54 1cf8H1 SER 99 HB2 0.02 -0.06 0.05 -0.04 3.95 3.91 1cf8H1 SER 99 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 1cf8H1 ASP 101 H -0.45 0.34 0.21 -0.55 8.40 7.96 1cf8H1 ASP 101 HA -0.21 0.03 0.45 -0.75 4.63 4.15 1cf8H1 ASP 101 HB2 0.01 0.11 0.18 -0.04 2.71 2.97 1cf8H1 ASP 101 HB3 -0.04 0.06 -0.23 -0.04 2.70 2.44 1cf8H1 TYR 102 H -0.09 0.50 0.18 -0.55 8.29 8.33 1cf8H1 TYR 102 HA 0.09 0.16 0.81 -0.75 4.56 4.87 1cf8H1 TYR 102 HB2 -0.20 -0.13 0.03 -0.04 3.06 2.72 1cf8H1 TYR 102 HB3 -0.03 0.11 0.01 -0.04 2.98 3.03 1cf8H1 TYR 102 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.86 1cf8H1 TYR 102 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.68 1cf8H1 TRP 103 H 0.36 0.24 0.18 -0.55 7.97 8.20 1cf8H1 TRP 103 HA 0.01 0.16 1.02 -0.75 4.62 5.05 1cf8H1 TRP 103 HB2 -0.06 0.01 0.07 -0.04 3.23 3.21 1cf8H1 TRP 103 HB3 -0.06 0.10 0.06 -0.04 3.23 3.29 1cf8H1 TRP 103 HD1 -0.11 -0.09 -0.34 -0.04 7.22 6.63 1cf8H1 TRP 103 HE1 -0.11 0.00 -0.13 -0.04 10.20 9.92 1cf8H1 TRP 103 HE3 -0.53 0.03 -0.10 -0.04 7.59 6.95 1cf8H1 TRP 103 HZ2 -0.07 -0.01 -0.11 -0.04 7.44 7.21 1cf8H1 TRP 103 HZ3 -0.40 0.01 -0.16 -0.04 7.13 6.54 1cf8H1 TRP 103 HH2 -0.07 -0.02 -0.13 -0.04 7.19 6.93 1cf8H1 GLY 104 H 0.28 0.23 0.26 -0.55 8.43 8.65 1cf8H1 GLY 104 HA2 0.17 0.37 0.76 -0.51 4.01 4.80 1cf8H1 GLY 104 HA3 0.18 -0.15 0.32 -0.51 4.01 3.86 1cf8H1 GLN 105 H 0.14 0.16 0.27 -0.55 8.47 8.50 1cf8H1 GLN 105 HA 0.17 0.12 0.47 -0.75 4.36 4.37 1cf8H1 GLN 105 HB2 0.08 0.00 0.18 -0.04 2.15 2.38 1cf8H1 GLN 105 HB3 0.09 -0.00 0.21 -0.04 2.02 2.27 1cf8H1 GLN 105 HG2 0.07 0.28 -0.13 -0.04 2.40 2.57 1cf8H1 GLN 105 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 1cf8H1 GLN 105 HE21 0.06 0.06 0.13 -0.04 6.97 7.18 1cf8H1 GLN 105 HE22 0.05 0.20 -0.06 -0.04 7.69 7.84 1cf8H1 GLY 106 H 0.20 -0.16 -0.27 -0.55 8.43 7.65 1cf8H1 GLY 106 HA2 -0.16 0.15 0.34 -0.51 4.01 3.83 1cf8H1 GLY 106 HA3 -0.22 0.15 0.57 -0.51 4.01 4.00 1cf8H1 THR 107 H -0.08 0.56 0.24 -0.55 8.28 8.44 1cf8H1 THR 107 HA -0.01 0.17 0.90 -0.75 4.39 4.70 1cf8H1 THR 107 HB 0.05 -0.06 -0.23 -0.04 4.32 4.04 1cf8H1 THR 107 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 1cf8H1 LEU 108 H -0.02 0.15 0.11 -0.55 8.37 8.07 1cf8H1 LEU 108 HA 0.02 0.09 0.71 -0.75 4.35 4.42 1cf8H1 LEU 108 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1cf8H1 LEU 108 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1cf8H1 LEU 108 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 1cf8H1 LEU 108 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.72 1cf8H1 LEU 108 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 1cf8H1 VAL 109 H 0.11 0.53 0.24 -0.55 8.24 8.57 1cf8H1 VAL 109 HA -0.01 0.17 0.84 -0.75 4.13 4.38 1cf8H1 VAL 109 HB 0.09 0.06 0.13 -0.04 2.12 2.36 1cf8H1 VAL 109 HG13 -0.09 -0.04 -0.32 -0.04 0.97 0.48 1cf8H1 VAL 109 HG23 -0.14 0.03 -0.26 -0.04 0.95 0.53 1cf8H1 THR 110 H 0.00 0.67 0.11 -0.55 8.28 8.51 1cf8H1 THR 110 HA 0.10 0.09 0.91 -0.75 4.39 4.73 1cf8H1 THR 110 HB -0.01 0.07 0.21 -0.04 4.32 4.54 1cf8H1 THR 110 HG23 0.21 -0.01 -0.13 -0.04 1.22 1.25 1cf8H1 VAL 111 H 0.11 0.19 0.12 -0.55 8.24 8.11 1cf8H1 VAL 111 HA 0.05 0.39 0.85 -0.75 4.13 4.67 1cf8H1 VAL 111 HB 0.07 -0.09 -0.04 -0.04 2.12 2.02 1cf8H1 VAL 111 HG13 0.03 -0.02 -0.57 -0.04 0.97 0.37 1cf8H1 VAL 111 HG23 0.05 0.01 -0.33 -0.04 0.95 0.65 1cf8H1 SER 112 H 0.09 0.76 0.20 -0.55 8.46 8.96 1cf8H1 SER 112 HA 0.06 0.01 0.60 -0.75 4.49 4.41 1cf8H1 SER 112 HB2 0.27 0.11 -0.30 -0.04 3.95 3.99 1cf8H1 SER 112 HB3 0.37 0.10 -0.16 -0.04 3.93 4.19 1cf8H1 ALA 113 H -0.00 0.15 0.13 -0.55 8.40 8.12 1cf8H1 ALA 113 HA 0.02 0.20 0.78 -0.75 4.34 4.58 1cf8H1 ALA 113 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1cf8H1 ALA 114 H -0.01 -0.06 -0.34 -0.55 8.40 7.44 1cf8H1 ALA 114 HA -0.11 0.07 0.56 -0.75 4.34 4.10 1cf8H1 ALA 114 HB3 -0.57 0.02 0.00 -0.04 1.41 0.83 1cf8H1 LYS 115 H -0.03 0.09 0.13 -0.55 8.42 8.06 1cf8H1 LYS 115 HA 0.08 0.04 0.46 -0.75 4.32 4.14 1cf8H1 LYS 115 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1cf8H1 LYS 115 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 1cf8H1 LYS 115 HG2 0.06 0.22 -0.26 -0.04 1.46 1.45 1cf8H1 LYS 115 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1cf8H1 LYS 115 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 1cf8H1 LYS 115 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1cf8H1 LYS 115 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 1cf8H1 LYS 115 HE3 0.04 0.11 -0.02 -0.04 2.99 3.08 1cf8H1 THR 116 H 0.12 0.07 0.10 -0.55 8.28 8.03 1cf8H1 THR 116 HA 0.32 0.08 0.30 -0.75 4.39 4.34 1cf8H1 THR 116 HB 0.09 -0.06 0.13 -0.04 4.32 4.43 1cf8H1 THR 116 HG23 0.14 0.07 -0.29 -0.04 1.22 1.10 1cf8H1 THR 117 H 0.30 0.32 0.28 -0.55 8.28 8.63 1cf8H1 THR 117 HA 0.11 0.17 0.98 -0.75 4.39 4.90 1cf8H1 THR 117 HB 0.13 -0.07 0.12 -0.04 4.32 4.47 1cf8H1 THR 117 HG23 0.06 0.05 0.05 -0.04 1.22 1.34 1cf8H1 PRO 118 HA 0.13 -0.00 0.49 -0.51 4.44 4.55 1cf8H1 PRO 118 HB2 0.03 0.06 -0.04 -0.04 2.28 2.28 1cf8H1 PRO 118 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 1cf8H1 PRO 118 HG2 0.05 0.01 0.08 -0.04 2.03 2.12 1cf8H1 PRO 118 HG3 0.09 0.05 0.07 -0.04 2.03 2.20 1cf8H1 PRO 118 HD2 0.06 0.08 0.21 -0.04 3.68 4.00 1cf8H1 PRO 118 HD3 0.09 0.23 0.28 -0.04 3.65 4.21 1cf8H1 PRO 119 HA 0.04 0.34 0.38 -0.51 4.44 4.69 1cf8H1 PRO 119 HB2 -0.12 -0.04 -0.28 -0.04 2.28 1.79 1cf8H1 PRO 119 HB3 -0.05 -0.00 -0.17 -0.04 2.02 1.76 1cf8H1 PRO 119 HG2 -0.24 -0.03 -0.15 -0.04 2.03 1.57 1cf8H1 PRO 119 HG3 -0.55 0.05 -0.08 -0.04 2.03 1.41 1cf8H1 PRO 119 HD2 -0.05 0.05 0.06 -0.04 3.68 3.71 1cf8H1 PRO 119 HD3 -0.03 0.06 0.19 -0.04 3.65 3.83 1cf8H1 SER 120 H -0.08 0.49 0.21 -0.55 8.46 8.54 1cf8H1 SER 120 HA -0.17 0.12 0.75 -0.75 4.49 4.43 1cf8H1 SER 120 HB2 -0.26 -0.07 0.14 -0.04 3.95 3.71 1cf8H1 SER 120 HB3 -0.31 -0.01 0.03 -0.04 3.93 3.60 1cf8H1 VAL 121 H -0.24 0.18 0.05 -0.55 8.24 7.68 1cf8H1 VAL 121 HA -0.24 0.26 1.02 -0.75 4.13 4.42 1cf8H1 VAL 121 HB -0.12 -0.01 -0.00 -0.04 2.12 1.94 1cf8H1 VAL 121 HG13 -0.10 -0.00 -0.26 -0.04 0.97 0.57 1cf8H1 VAL 121 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.57 1cf8H1 TYR 122 H -0.07 0.77 0.31 -0.55 8.29 8.75 1cf8H1 TYR 122 HA 0.02 0.22 0.99 -0.75 4.56 5.04 1cf8H1 TYR 122 HB2 0.03 -0.08 0.17 -0.04 3.06 3.14 1cf8H1 TYR 122 HB3 0.03 0.08 0.01 -0.04 2.98 3.05 1cf8H1 TYR 122 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 1cf8H1 TYR 122 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1cf8H1 PRO 123 HA 0.12 0.09 0.55 -0.51 4.44 4.69 1cf8H1 PRO 123 HB2 0.11 -0.01 0.01 -0.04 2.28 2.35 1cf8H1 PRO 123 HB3 0.10 0.07 -0.04 -0.04 2.02 2.11 1cf8H1 PRO 123 HG2 0.11 0.00 0.12 -0.04 2.03 2.22 1cf8H1 PRO 123 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 1cf8H1 PRO 123 HD2 0.21 0.09 0.28 -0.04 3.68 4.22 1cf8H1 PRO 123 HD3 0.11 0.15 0.12 -0.04 3.65 3.99 1cf8H1 LEU 124 H 0.11 0.53 0.25 -0.55 8.37 8.71 1cf8H1 LEU 124 HA 0.06 0.20 0.96 -0.75 4.35 4.81 1cf8H1 LEU 124 HB2 0.07 -0.17 0.06 -0.04 1.64 1.56 1cf8H1 LEU 124 HB3 0.04 0.03 -0.05 -0.04 1.64 1.61 1cf8H1 LEU 124 HG 0.12 0.02 -0.33 -0.04 1.64 1.41 1cf8H1 LEU 124 HD13 0.08 -0.04 -0.16 -0.04 0.93 0.77 1cf8H1 LEU 124 HD23 0.07 0.05 -0.13 -0.04 0.89 0.84 1cf8H1 ALA 125 H 0.04 0.21 0.05 -0.55 8.40 8.15 1cf8H1 ALA 125 HA -0.12 0.15 0.88 -0.75 4.34 4.50 1cf8H1 ALA 125 HB3 0.13 -0.01 0.03 -0.04 1.41 1.52 1cf8H1 PRO 126 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1cf8H1 PRO 126 HB2 0.06 0.04 0.05 -0.04 2.28 2.39 1cf8H1 PRO 126 HB3 0.01 0.05 0.14 -0.04 2.02 2.19 1cf8H1 PRO 126 HG2 0.19 -0.04 0.05 -0.04 2.03 2.19 1cf8H1 PRO 126 HG3 0.10 0.02 0.07 -0.04 2.03 2.18 1cf8H1 PRO 126 HD2 -0.09 0.07 0.23 -0.04 3.68 3.85 1cf8H1 PRO 126 HD3 -0.14 0.25 0.15 -0.04 3.65 3.87 1cf8H1 GLY 127 H 0.03 0.07 0.08 -0.55 8.43 8.07 1cf8H1 GLY 127 HA2 0.04 0.08 0.34 -0.51 4.01 3.95 1cf8H1 GLY 127 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 1cf8H1 CYS 128 H 0.03 0.12 0.08 -0.55 8.50 8.19 1cf8H1 CYS 128 HA 0.04 -0.06 0.35 -0.75 4.58 4.16 1cf8H1 CYS 128 HB2 0.02 -0.01 0.15 -0.04 2.97 3.10 1cf8H1 CYS 128 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 1cf8H1 GLY 129 H 0.04 -0.01 0.20 -0.55 8.43 8.12 1cf8H1 GLY 129 HA2 0.03 -0.05 0.40 -0.51 4.01 3.88 1cf8H1 GLY 129 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 1cf8H1 ASP 130 H 0.06 0.11 0.08 -0.55 8.40 8.10 1cf8H1 ASP 130 HA 0.04 0.23 0.66 -0.75 4.63 4.81 1cf8H1 ASP 130 HB2 0.06 -0.01 0.20 -0.04 2.71 2.92 1cf8H1 ASP 130 HB3 0.08 0.11 0.02 -0.04 2.70 2.87 1cf8H1 THR 131 H 0.03 0.08 -0.41 -0.55 8.28 7.43 1cf8H1 THR 131 HA 0.02 0.02 0.29 -0.75 4.39 3.96 1cf8H1 THR 131 HB 0.02 0.24 0.01 -0.04 4.32 4.55 1cf8H1 THR 131 HG23 0.02 -0.01 -0.32 -0.04 1.22 0.86 1cf8H1 THR 132 H 0.04 0.75 -0.61 -0.55 8.28 7.91 1cf8H1 THR 132 HA 0.06 -0.03 0.29 -0.75 4.39 3.96 1cf8H1 THR 132 HB 0.03 0.12 0.32 -0.04 4.32 4.75 1cf8H1 THR 132 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 1cf8H1 GLY 133 H 0.03 0.09 0.08 -0.55 8.43 8.08 1cf8H1 GLY 133 HA2 0.02 0.15 0.59 -0.51 4.01 4.26 1cf8H1 GLY 133 HA3 0.02 -0.06 0.42 -0.51 4.01 3.88 1cf8H1 SER 134 H 0.01 0.10 0.16 -0.55 8.46 8.19 1cf8H1 SER 134 HA 0.01 0.13 0.50 -0.75 4.49 4.38 1cf8H1 SER 134 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1cf8H1 SER 134 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1cf8H1 SER 135 H 0.01 0.09 0.01 -0.55 8.46 8.03 1cf8H1 SER 135 HA 0.03 -0.05 0.96 -0.75 4.49 4.67 1cf8H1 SER 135 HB2 -0.01 0.23 0.08 -0.04 3.95 4.21 1cf8H1 SER 135 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 1cf8H1 VAL 136 H 0.02 0.49 0.16 -0.55 8.24 8.36 1cf8H1 VAL 136 HA 0.02 0.13 0.94 -0.75 4.13 4.46 1cf8H1 VAL 136 HB 0.07 -0.03 -0.01 -0.04 2.12 2.12 1cf8H1 VAL 136 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1cf8H1 VAL 136 HG23 0.21 0.02 -0.12 -0.04 0.95 1.02 1cf8H1 THR 137 H -0.07 0.18 0.14 -0.55 8.28 7.98 1cf8H1 THR 137 HA -0.15 0.31 1.22 -0.75 4.39 5.01 1cf8H1 THR 137 HB -0.05 -0.05 0.20 -0.04 4.32 4.38 1cf8H1 THR 137 HG23 -0.05 0.04 -0.07 -0.04 1.22 1.10 1cf8H1 LEU 138 H -0.33 0.36 0.28 -0.55 8.37 8.14 1cf8H1 LEU 138 HA -0.28 0.21 0.89 -0.75 4.35 4.42 1cf8H1 LEU 138 HB2 -0.52 -0.05 0.07 -0.04 1.64 1.10 1cf8H1 LEU 138 HB3 -0.35 0.02 0.21 -0.04 1.64 1.48 1cf8H1 LEU 138 HG -1.06 0.01 -0.00 -0.04 1.64 0.55 1cf8H1 LEU 138 HD13 -1.30 0.01 -0.11 -0.04 0.93 -0.51 1cf8H1 LEU 138 HD23 -0.57 -0.03 -0.14 -0.04 0.89 0.11 1cf8H1 GLY 139 H -0.03 0.41 0.38 -0.55 8.43 8.65 1cf8H1 GLY 139 HA2 0.19 0.22 0.96 -0.51 4.01 4.87 1cf8H1 GLY 139 HA3 0.10 -0.02 0.32 -0.51 4.01 3.91 1cf8H1 CYS 140 H 0.28 0.25 0.22 -0.55 8.50 8.71 1cf8H1 CYS 140 HA 0.14 0.21 0.88 -0.75 4.58 5.06 1cf8H1 CYS 140 HB2 0.23 -0.00 -0.29 -0.04 2.97 2.86 1cf8H1 CYS 140 HB3 -0.04 -0.06 0.05 -0.04 2.97 2.88 1cf8H1 LEU 141 H 0.11 0.68 0.24 -0.55 8.37 8.85 1cf8H1 LEU 141 HA 0.09 0.20 1.09 -0.75 4.35 4.98 1cf8H1 LEU 141 HB2 0.11 -0.04 0.02 -0.04 1.64 1.69 1cf8H1 LEU 141 HB3 0.20 0.04 0.20 -0.04 1.64 2.04 1cf8H1 LEU 141 HG 0.16 -0.00 -0.26 -0.04 1.64 1.50 1cf8H1 LEU 141 HD13 0.08 0.05 -0.06 -0.04 0.93 0.96 1cf8H1 LEU 141 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 1cf8H1 VAL 142 H 0.07 0.87 0.36 -0.55 8.24 8.99 1cf8H1 VAL 142 HA -0.07 0.16 0.78 -0.75 4.13 4.25 1cf8H1 VAL 142 HB 0.06 -0.04 0.10 -0.04 2.12 2.20 1cf8H1 VAL 142 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 1cf8H1 VAL 142 HG23 -0.09 0.00 -0.24 -0.04 0.95 0.58 1cf8H1 LYS 143 H -0.05 0.67 0.28 -0.55 8.42 8.76 1cf8H1 LYS 143 HA 0.11 0.19 1.27 -0.75 4.32 5.13 1cf8H1 LYS 143 HB2 0.14 -0.01 -0.08 -0.04 1.87 1.87 1cf8H1 LYS 143 HB3 0.12 0.04 -0.04 -0.04 1.79 1.87 1cf8H1 LYS 143 HG2 0.06 -0.01 0.07 -0.04 1.46 1.54 1cf8H1 LYS 143 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 1cf8H1 LYS 143 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1cf8H1 LYS 143 HD3 0.16 -0.01 -0.06 -0.04 1.68 1.73 1cf8H1 LYS 143 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 1cf8H1 LYS 143 HE3 0.19 0.03 -0.06 -0.04 2.99 3.10 1cf8H1 GLY 144 H 0.03 0.17 0.19 -0.55 8.43 8.27 1cf8H1 GLY 144 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 1cf8H1 GLY 144 HA3 0.03 -0.00 0.39 -0.51 4.01 3.92 1cf8H1 TYR 145 H -0.12 0.23 -0.10 -0.55 8.29 7.76 1cf8H1 TYR 145 HA -0.01 0.41 0.68 -0.75 4.56 4.88 1cf8H1 TYR 145 HB2 -0.57 0.11 -0.00 -0.04 3.06 2.55 1cf8H1 TYR 145 HB3 -0.20 -0.09 -0.36 -0.04 2.98 2.29 1cf8H1 TYR 145 HD2 -0.17 0.11 -0.35 -0.04 7.15 6.70 1cf8H1 TYR 145 HE2 -0.10 -0.04 -0.26 -0.04 6.85 6.41 1cf8H1 PHE 146 H 0.26 0.69 0.27 -0.55 8.34 9.00 1cf8H1 PHE 146 HA 0.31 -0.07 0.35 -0.75 4.62 4.46 1cf8H1 PHE 146 HB2 0.01 0.14 -0.11 -0.04 3.15 3.15 1cf8H1 PHE 146 HB3 0.08 0.05 -0.01 -0.04 3.06 3.14 1cf8H1 PHE 146 HD2 0.04 0.04 -0.27 -0.04 7.28 7.06 1cf8H1 PHE 146 HE2 0.08 0.02 -0.13 -0.04 7.38 7.30 1cf8H1 PHE 146 HZ 0.07 -0.05 -0.11 -0.04 7.32 7.19 1cf8H1 PRO 147 HA -1.77 0.03 0.26 -0.51 4.44 2.45 1cf8H1 PRO 147 HB2 -0.38 -0.04 0.15 -0.04 2.28 1.98 1cf8H1 PRO 147 HB3 -0.76 0.03 0.06 -0.04 2.02 1.31 1cf8H1 PRO 147 HG2 -0.13 0.15 -0.12 -0.04 2.03 1.88 1cf8H1 PRO 147 HG3 -0.14 0.03 0.01 -0.04 2.03 1.89 1cf8H1 PRO 147 HD2 0.04 0.07 0.38 -0.04 3.68 4.13 1cf8H1 PRO 147 HD3 -0.01 0.09 0.02 -0.04 3.65 3.72 1cf8H1 GLU 148 H -0.24 0.08 0.07 -0.55 8.60 7.96 1cf8H1 GLU 148 HA -0.14 0.08 0.41 -0.75 4.29 3.89 1cf8H1 GLU 148 HB2 -0.49 -0.01 0.03 -0.04 2.09 1.58 1cf8H1 GLU 148 HB3 -0.15 0.03 -0.00 -0.04 1.99 1.83 1cf8H1 GLU 148 HG2 -0.16 0.03 -0.03 -0.04 2.34 2.14 1cf8H1 GLU 148 HG3 -0.11 0.05 -0.09 -0.04 2.34 2.14 1cf8H1 SER 149 H -0.04 0.03 0.01 -0.55 8.46 7.93 1cf8H1 SER 149 HA -0.05 0.01 0.36 -0.75 4.49 4.06 1cf8H1 SER 149 HB2 -0.08 0.29 0.58 -0.04 3.95 4.71 1cf8H1 SER 149 HB3 -0.07 -0.04 0.15 -0.04 3.93 3.93 1cf8H1 VAL 150 H -0.08 0.22 0.22 -0.55 8.24 8.05 1cf8H1 VAL 150 HA -0.12 0.39 0.77 -0.75 4.13 4.42 1cf8H1 VAL 150 HB -0.43 -0.11 0.02 -0.04 2.12 1.56 1cf8H1 VAL 150 HG13 -0.25 -0.01 -0.25 -0.04 0.97 0.41 1cf8H1 VAL 150 HG23 -0.98 0.03 -0.09 -0.04 0.95 -0.12 1cf8H1 THR 151 H -0.12 0.54 0.29 -0.55 8.28 8.44 1cf8H1 THR 151 HA -0.08 0.16 0.92 -0.75 4.39 4.63 1cf8H1 THR 151 HB -0.07 0.00 -0.09 -0.04 4.32 4.12 1cf8H1 THR 151 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.04 1cf8H1 VAL 152 H -0.10 0.22 0.09 -0.55 8.24 7.90 1cf8H1 VAL 152 HA -0.21 0.46 1.08 -0.75 4.13 4.71 1cf8H1 VAL 152 HB -0.18 -0.02 -0.16 -0.04 2.12 1.72 1cf8H1 VAL 152 HG13 -0.07 -0.00 -0.02 -0.04 0.97 0.84 1cf8H1 VAL 152 HG23 -0.48 -0.00 -0.20 -0.04 0.95 0.23 1cf8H1 THR 153 H -0.24 0.57 0.28 -0.55 8.28 8.34 1cf8H1 THR 153 HA -0.09 0.26 0.82 -0.75 4.39 4.63 1cf8H1 THR 153 HB -0.00 -0.08 -0.02 -0.04 4.32 4.17 1cf8H1 THR 153 HG23 -0.04 0.03 -0.18 -0.04 1.22 0.99 1cf8H1 TRP 154 H 0.20 0.34 0.12 -0.55 7.97 8.08 1cf8H1 TRP 154 HA -0.01 0.25 1.08 -0.75 4.62 5.19 1cf8H1 TRP 154 HB2 -0.02 0.27 0.16 -0.04 3.23 3.60 1cf8H1 TRP 154 HB3 -0.01 -0.00 -0.00 -0.04 3.23 3.17 1cf8H1 TRP 154 HD1 -0.04 0.06 -0.11 -0.04 7.22 7.10 1cf8H1 TRP 154 HE1 -0.02 -0.01 -0.30 -0.04 10.20 9.83 1cf8H1 TRP 154 HE3 -0.02 0.11 -0.20 -0.04 7.59 7.44 1cf8H1 TRP 154 HZ2 0.01 0.23 -0.42 -0.04 7.44 7.22 1cf8H1 TRP 154 HZ3 -0.04 0.01 -0.29 -0.04 7.13 6.77 1cf8H1 TRP 154 HH2 -0.03 0.04 -0.47 -0.04 7.19 6.69 1cf8H1 ASN 155 H 0.17 0.49 0.15 -0.55 8.53 8.80 1cf8H1 ASN 155 HA 0.09 0.04 0.31 -0.75 4.76 4.45 1cf8H1 ASN 155 HB2 0.13 0.01 -0.06 -0.04 2.88 2.92 1cf8H1 ASN 155 HB3 0.08 0.05 0.22 -0.04 2.79 3.10 1cf8H1 ASN 155 HD21 0.12 0.14 0.11 -0.04 7.03 7.36 1cf8H1 ASN 155 HD22 0.10 -0.02 -0.07 -0.04 7.74 7.71 1cf8H1 SER 156 H 0.02 0.10 -0.29 -0.55 8.46 7.74 1cf8H1 SER 156 HA -0.00 0.04 0.13 -0.75 4.49 3.89 1cf8H1 SER 156 HB2 0.02 0.17 -0.22 -0.04 3.95 3.87 1cf8H1 SER 156 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 1cf8H1 GLY 157 H 0.06 0.17 -0.69 -0.55 8.43 7.42 1cf8H1 GLY 157 HA2 0.05 -0.03 0.22 -0.51 4.01 3.74 1cf8H1 GLY 157 HA3 0.02 0.18 0.68 -0.51 4.01 4.38 1cf8H1 SER 158 H 0.05 0.50 -0.23 -0.55 8.46 8.24 1cf8H1 SER 158 HA 0.03 0.04 0.40 -0.75 4.49 4.21 1cf8H1 SER 158 HB2 0.06 -0.03 0.13 -0.04 3.95 4.07 1cf8H1 SER 158 HB3 0.04 -0.06 0.01 -0.04 3.93 3.88 1cf8H1 LEU 159 H 0.10 0.32 -0.10 -0.55 8.37 8.14 1cf8H1 LEU 159 HA 0.02 0.06 0.65 -0.75 4.35 4.32 1cf8H1 LEU 159 HB2 0.10 -0.04 -0.03 -0.04 1.64 1.62 1cf8H1 LEU 159 HB3 0.13 -0.05 0.08 -0.04 1.64 1.75 1cf8H1 LEU 159 HG -0.01 0.00 -0.04 -0.04 1.64 1.54 1cf8H1 LEU 159 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1cf8H1 LEU 159 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.57 1cf8H1 SER 160 H 0.01 0.15 0.10 -0.55 8.46 8.18 1cf8H1 SER 160 HA 0.04 0.15 0.81 -0.75 4.49 4.74 1cf8H1 SER 160 HB2 0.02 0.19 -0.04 -0.04 3.95 4.08 1cf8H1 SER 160 HB3 0.00 -0.05 0.12 -0.04 3.93 3.97 1cf8H1 SER 161 H -0.02 0.04 0.15 -0.55 8.46 8.07 1cf8H1 SER 161 HA -0.06 0.10 0.62 -0.75 4.49 4.38 1cf8H1 SER 161 HB2 -0.04 0.03 0.06 -0.04 3.95 3.95 1cf8H1 SER 161 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1cf8H1 SER 162 H -0.11 0.12 0.21 -0.55 8.46 8.14 1cf8H1 SER 162 HA -0.11 0.02 0.34 -0.75 4.49 3.98 1cf8H1 SER 162 HB2 -0.09 0.33 0.07 -0.04 3.95 4.23 1cf8H1 SER 162 HB3 -0.05 -0.07 0.22 -0.04 3.93 3.99 1cf8H1 VAL 163 H -0.20 0.17 -0.15 -0.55 8.24 7.51 1cf8H1 VAL 163 HA -0.18 0.22 0.99 -0.75 4.13 4.41 1cf8H1 VAL 163 HB 0.12 -0.03 0.02 -0.04 2.12 2.19 1cf8H1 VAL 163 HG13 -0.11 0.04 -0.33 -0.04 0.97 0.53 1cf8H1 VAL 163 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 1cf8H1 HIS 164 H 0.08 0.71 0.21 -0.55 8.41 8.86 1cf8H1 HIS 164 HA -0.17 0.16 0.84 -0.75 4.63 4.70 1cf8H1 HIS 164 HB2 -0.11 -0.05 0.09 -0.04 3.26 3.15 1cf8H1 HIS 164 HB3 -0.67 -0.00 -0.01 -0.04 3.20 2.48 1cf8H1 HIS 164 HD2 -0.16 0.00 0.01 -0.04 6.97 6.77 1cf8H1 HIS 164 HE1 -0.03 -0.05 -0.12 -0.04 7.75 7.51 1cf8H1 ALA 165 H -0.09 0.19 0.06 -0.55 8.40 8.01 1cf8H1 ALA 165 HA 0.07 0.18 0.92 -0.75 4.34 4.75 1cf8H1 ALA 165 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1cf8H1 PHE 166 H 0.28 0.50 0.35 -0.55 8.34 8.92 1cf8H1 PHE 166 HA 0.07 0.12 0.77 -0.75 4.62 4.82 1cf8H1 PHE 166 HB2 0.07 -0.09 0.15 -0.04 3.15 3.24 1cf8H1 PHE 166 HB3 0.06 0.04 0.09 -0.04 3.06 3.21 1cf8H1 PHE 166 HD2 0.07 0.03 -0.07 -0.04 7.28 7.27 1cf8H1 PHE 166 HE2 0.03 -0.07 -0.01 -0.04 7.38 7.29 1cf8H1 PHE 166 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.18 1cf8H1 PRO 167 HA 0.08 -0.00 0.45 -0.51 4.44 4.46 1cf8H1 PRO 167 HB2 0.10 0.03 -0.03 -0.04 2.28 2.35 1cf8H1 PRO 167 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1cf8H1 PRO 167 HG2 0.09 0.02 0.09 -0.04 2.03 2.18 1cf8H1 PRO 167 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 1cf8H1 PRO 167 HD2 0.21 0.07 0.19 -0.04 3.68 4.11 1cf8H1 PRO 167 HD3 0.12 0.17 0.30 -0.04 3.65 4.20 1cf8H1 ALA 168 H 0.08 0.03 0.19 -0.55 8.40 8.15 1cf8H1 ALA 168 HA 0.16 0.32 0.75 -0.75 4.34 4.81 1cf8H1 ALA 168 HB3 0.11 -0.03 0.06 -0.04 1.41 1.51 1cf8H1 LEU 169 H 0.14 0.45 0.39 -0.55 8.37 8.81 1cf8H1 LEU 169 HA 0.12 0.11 0.84 -0.75 4.35 4.66 1cf8H1 LEU 169 HB2 0.06 0.02 0.15 -0.04 1.64 1.84 1cf8H1 LEU 169 HB3 0.03 0.04 -0.08 -0.04 1.64 1.58 1cf8H1 LEU 169 HG 0.04 -0.02 -0.01 -0.04 1.64 1.60 1cf8H1 LEU 169 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1cf8H1 LEU 169 HD23 0.08 0.06 -0.17 -0.04 0.89 0.81 1cf8H1 LEU 170 H 0.02 0.16 0.16 -0.55 8.37 8.16 1cf8H1 LEU 170 HA -0.33 0.28 0.74 -0.75 4.35 4.28 1cf8H1 LEU 170 HB2 -0.20 0.02 -0.03 -0.04 1.64 1.39 1cf8H1 LEU 170 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.55 1cf8H1 LEU 170 HG -0.25 -0.18 -0.13 -0.04 1.64 1.04 1cf8H1 LEU 170 HD13 -1.01 0.07 -0.41 -0.04 0.93 -0.46 1cf8H1 LEU 170 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.67 1cf8H1 GLN 171 H -0.17 0.67 0.10 -0.55 8.47 8.53 1cf8H1 GLN 171 HA -0.07 0.02 0.62 -0.75 4.36 4.18 1cf8H1 GLN 171 HB2 -0.04 0.07 -0.21 -0.04 2.15 1.93 1cf8H1 GLN 171 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 1cf8H1 GLN 171 HG2 -0.04 0.01 -0.18 -0.04 2.40 2.16 1cf8H1 GLN 171 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.30 1cf8H1 GLN 171 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1cf8H1 GLN 171 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 1cf8H1 SER 172 H -0.08 0.12 0.10 -0.55 8.46 8.06 1cf8H1 SER 172 HA -0.08 0.02 0.31 -0.75 4.49 3.99 1cf8H1 SER 172 HB2 -0.07 0.31 0.32 -0.04 3.95 4.47 1cf8H1 SER 172 HB3 -0.06 0.01 0.17 -0.04 3.93 4.01 1cf8H1 ASP 173 H -0.14 -0.00 -0.04 -0.55 8.40 7.67 1cf8H1 ASP 173 HA -0.24 -0.03 0.21 -0.75 4.63 3.82 1cf8H1 ASP 173 HB2 -0.19 0.18 -0.09 -0.04 2.71 2.56 1cf8H1 ASP 173 HB3 -0.34 -0.01 0.16 -0.04 2.70 2.47 1cf8H1 LEU 174 H -0.24 -0.06 -0.49 -0.55 8.37 7.03 1cf8H1 LEU 174 HA -0.14 0.19 0.58 -0.75 4.35 4.23 1cf8H1 LEU 174 HB2 -0.11 0.20 -0.39 -0.04 1.64 1.30 1cf8H1 LEU 174 HB3 -0.10 -0.05 -0.07 -0.04 1.64 1.38 1cf8H1 LEU 174 HG -0.03 -0.09 -0.25 -0.04 1.64 1.22 1cf8H1 LEU 174 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.84 1cf8H1 LEU 174 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1cf8H1 TYR 175 H -0.21 0.79 0.21 -0.55 8.29 8.54 1cf8H1 TYR 175 HA -0.17 0.29 0.90 -0.75 4.56 4.83 1cf8H1 TYR 175 HB2 -1.56 0.09 -0.08 -0.04 3.06 1.47 1cf8H1 TYR 175 HB3 -0.65 -0.02 -0.12 -0.04 2.98 2.16 1cf8H1 TYR 175 HD2 -0.09 0.11 -0.30 -0.04 7.15 6.83 1cf8H1 TYR 175 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.63 1cf8H1 THR 176 H 0.07 0.46 0.41 -0.55 8.28 8.67 1cf8H1 THR 176 HA 0.08 0.17 1.06 -0.75 4.39 4.95 1cf8H1 THR 176 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 1cf8H1 THR 176 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.16 1cf8H1 MET 177 H 0.15 0.73 0.40 -0.55 8.47 9.20 1cf8H1 MET 177 HA 0.15 0.16 0.74 -0.75 4.52 4.82 1cf8H1 MET 177 HB2 0.24 -0.03 -0.21 -0.04 2.15 2.10 1cf8H1 MET 177 HB3 0.20 -0.03 -0.03 -0.04 2.03 2.13 1cf8H1 MET 177 HG2 0.14 0.02 0.11 -0.04 2.63 2.86 1cf8H1 MET 177 HG3 0.14 0.24 0.07 -0.04 2.56 2.97 1cf8H1 MET 177 HE3 0.05 0.01 -0.02 -0.04 2.10 2.09 1cf8H1 SER 178 H 0.20 0.34 0.28 -0.55 8.46 8.73 1cf8H1 SER 178 HA 0.13 0.35 1.01 -0.75 4.49 5.23 1cf8H1 SER 178 HB2 0.15 -0.05 0.05 -0.04 3.95 4.06 1cf8H1 SER 178 HB3 0.09 0.01 -0.06 -0.04 3.93 3.92 1cf8H1 SER 179 H 0.26 0.30 0.26 -0.55 8.46 8.73 1cf8H1 SER 179 HA 0.37 0.37 0.82 -0.75 4.49 5.30 1cf8H1 SER 179 HB2 0.15 0.05 -0.23 -0.04 3.95 3.88 1cf8H1 SER 179 HB3 0.24 -0.05 -0.03 -0.04 3.93 4.05 1cf8H1 SER 180 H 0.37 0.40 0.28 -0.55 8.46 8.96 1cf8H1 SER 180 HA 0.14 0.25 1.09 -0.75 4.49 5.21 1cf8H1 SER 180 HB2 0.06 0.13 0.13 -0.04 3.95 4.24 1cf8H1 SER 180 HB3 0.22 -0.06 0.09 -0.04 3.93 4.14 1cf8H1 VAL 181 H -0.32 0.53 0.22 -0.55 8.24 8.12 1cf8H1 VAL 181 HA -0.35 0.28 0.80 -0.75 4.13 4.11 1cf8H1 VAL 181 HB -1.87 -0.00 -0.18 -0.04 2.12 0.03 1cf8H1 VAL 181 HG13 -1.27 -0.03 -0.17 -0.04 0.97 -0.54 1cf8H1 VAL 181 HG23 -0.56 0.02 -0.18 -0.04 0.95 0.18 1cf8H1 THR 182 H -0.21 0.45 0.17 -0.55 8.28 8.15 1cf8H1 THR 182 HA -0.16 0.27 1.16 -0.75 4.39 4.90 1cf8H1 THR 182 HB -0.05 -0.02 0.09 -0.04 4.32 4.31 1cf8H1 THR 182 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 1cf8H1 VAL 183 H -0.09 0.47 0.31 -0.55 8.24 8.39 1cf8H1 VAL 183 HA -0.04 0.17 0.74 -0.75 4.13 4.25 1cf8H1 VAL 183 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1cf8H1 VAL 183 HG13 -0.10 -0.00 -0.23 -0.04 0.97 0.60 1cf8H1 VAL 183 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 1cf8H1 PRO 184 HA 0.02 0.16 0.86 -0.51 4.44 4.97 1cf8H1 PRO 184 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 1cf8H1 PRO 184 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 1cf8H1 PRO 184 HG2 0.03 -0.15 0.12 -0.04 2.03 1.99 1cf8H1 PRO 184 HG3 0.01 0.10 0.09 -0.04 2.03 2.20 1cf8H1 PRO 184 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 1cf8H1 PRO 184 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1cf8H1 SER 185 H 0.04 0.64 0.37 -0.55 8.46 8.96 1cf8H1 SER 185 HA 0.11 0.05 0.34 -0.75 4.49 4.23 1cf8H1 SER 185 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 1cf8H1 SER 185 HB3 0.05 0.02 -0.02 -0.04 3.93 3.93 1cf8H1 SER 186 H 0.03 0.00 -0.43 -0.55 8.46 7.52 1cf8H1 SER 186 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1cf8H1 SER 186 HB2 0.02 0.00 -0.08 -0.04 3.95 3.85 1cf8H1 SER 186 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1cf8H1 THR 187 H 0.06 0.54 -0.17 -0.55 8.28 8.16 1cf8H1 THR 187 HA 0.05 0.06 0.61 -0.75 4.39 4.35 1cf8H1 THR 187 HB 0.09 0.06 0.11 -0.04 4.32 4.55 1cf8H1 THR 187 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 1cf8H1 TRP 188 H 0.23 0.28 -0.03 -0.55 7.97 7.90 1cf8H1 TRP 188 HA -0.00 0.18 0.94 -0.75 4.62 4.98 1cf8H1 TRP 188 HB2 -0.02 -0.03 -0.08 -0.04 3.23 3.06 1cf8H1 TRP 188 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.12 1cf8H1 TRP 188 HD1 0.01 0.08 0.01 -0.04 7.22 7.28 1cf8H1 TRP 188 HE1 0.03 0.27 0.10 -0.04 10.20 10.57 1cf8H1 TRP 188 HE3 -0.01 -0.03 -0.22 -0.04 7.59 7.29 1cf8H1 TRP 188 HZ2 0.03 0.12 -0.49 -0.04 7.44 7.06 1cf8H1 TRP 188 HZ3 0.00 -0.07 -0.06 -0.04 7.13 6.96 1cf8H1 TRP 188 HH2 0.02 -0.13 -0.03 -0.04 7.19 7.00 1cf8H1 PRO 189 HA -0.89 0.13 0.30 -0.51 4.44 3.46 1cf8H1 PRO 189 HB2 -0.72 0.04 0.14 -0.04 2.28 1.70 1cf8H1 PRO 189 HB3 -2.48 0.02 0.04 -0.04 2.02 -0.44 1cf8H1 PRO 189 HG2 -0.45 0.03 -0.07 -0.04 2.03 1.49 1cf8H1 PRO 189 HG3 -0.74 -0.01 0.02 -0.04 2.03 1.26 1cf8H1 PRO 189 HD2 -0.34 0.10 0.18 -0.04 3.68 3.58 1cf8H1 PRO 189 HD3 -0.79 0.07 0.16 -0.04 3.65 3.05 1cf8H1 SER 190 H -0.11 0.16 -0.23 -0.55 8.46 7.73 1cf8H1 SER 190 HA -0.10 0.07 0.64 -0.75 4.49 4.35 1cf8H1 SER 190 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 1cf8H1 SER 190 HB3 -0.06 -0.04 0.04 -0.04 3.93 3.84 1cf8H1 GLN 191 H 0.02 0.78 0.26 -0.55 8.47 8.98 1cf8H1 GLN 191 HA 0.03 0.03 0.67 -0.75 4.36 4.34 1cf8H1 GLN 191 HB2 0.04 -0.05 0.10 -0.04 2.15 2.20 1cf8H1 GLN 191 HB3 0.08 0.06 0.12 -0.04 2.02 2.24 1cf8H1 GLN 191 HG2 0.08 0.17 -0.17 -0.04 2.40 2.43 1cf8H1 GLN 191 HG3 0.05 -0.06 0.05 -0.04 2.39 2.39 1cf8H1 GLN 191 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1cf8H1 GLN 191 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1cf8H1 THR 192 H 0.06 0.09 0.12 -0.55 8.28 8.00 1cf8H1 THR 192 HA 0.16 0.09 0.34 -0.75 4.39 4.22 1cf8H1 THR 192 HB 0.07 -0.03 0.11 -0.04 4.32 4.44 1cf8H1 THR 192 HG23 0.11 -0.03 -0.30 -0.04 1.22 0.95 1cf8H1 VAL 193 H 0.29 0.24 0.09 -0.55 8.24 8.31 1cf8H1 VAL 193 HA 0.17 0.12 0.81 -0.75 4.13 4.48 1cf8H1 VAL 193 HB 0.14 0.03 0.15 -0.04 2.12 2.40 1cf8H1 VAL 193 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1cf8H1 VAL 193 HG23 0.14 0.06 -0.22 -0.04 0.95 0.88 1cf8H1 THR 194 H 0.20 0.14 0.06 -0.55 8.28 8.13 1cf8H1 THR 194 HA 0.17 0.20 0.94 -0.75 4.39 4.95 1cf8H1 THR 194 HB 0.09 -0.08 -0.04 -0.04 4.32 4.24 1cf8H1 THR 194 HG23 0.03 0.03 -0.27 -0.04 1.22 0.97 1cf8H1 CYS 195 H 0.02 0.36 -0.09 -0.55 8.50 8.24 1cf8H1 CYS 195 HA -0.68 0.16 0.82 -0.75 4.58 4.13 1cf8H1 CYS 195 HB2 -0.19 0.07 0.02 -0.04 2.97 2.84 1cf8H1 CYS 195 HB3 -0.15 -0.05 0.19 -0.04 2.97 2.92 1cf8H1 SER 196 H -0.42 0.74 0.30 -0.55 8.46 8.54 1cf8H1 SER 196 HA -0.13 0.18 0.95 -0.75 4.49 4.74 1cf8H1 SER 196 HB2 -0.14 -0.05 0.11 -0.04 3.95 3.83 1cf8H1 SER 196 HB3 -0.09 0.07 -0.05 -0.04 3.93 3.83 1cf8H1 VAL 197 H -0.13 0.70 0.32 -0.55 8.24 8.57 1cf8H1 VAL 197 HA -0.17 0.41 1.24 -0.75 4.13 4.86 1cf8H1 VAL 197 HB -0.14 0.01 0.02 -0.04 2.12 1.97 1cf8H1 VAL 197 HG13 -0.17 -0.01 -0.25 -0.04 0.97 0.51 1cf8H1 VAL 197 HG23 -0.21 -0.02 -0.28 -0.04 0.95 0.41 1cf8H1 ALA 198 H -0.12 0.44 0.31 -0.55 8.40 8.48 1cf8H1 ALA 198 HA -0.06 0.32 1.04 -0.75 4.34 4.89 1cf8H1 ALA 198 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 1cf8H1 HIS 199 H 0.00 0.90 0.18 -0.55 8.41 8.94 1cf8H1 HIS 199 HA -0.16 0.33 0.94 -0.75 4.63 4.99 1cf8H1 HIS 199 HB2 -0.21 -0.00 -0.04 -0.04 3.26 2.97 1cf8H1 HIS 199 HB3 -0.09 -0.08 0.22 -0.04 3.20 3.21 1cf8H1 HIS 199 HD2 -0.25 0.27 0.09 -0.04 6.97 7.04 1cf8H1 HIS 199 HE1 0.10 0.41 -0.41 -0.04 7.75 7.80 1cf8H1 PRO 200 HA -0.10 0.05 0.36 -0.51 4.44 4.23 1cf8H1 PRO 200 HB2 -0.14 0.06 -0.01 -0.04 2.28 2.14 1cf8H1 PRO 200 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 1cf8H1 PRO 200 HG2 -0.09 0.05 -0.02 -0.04 2.03 1.93 1cf8H1 PRO 200 HG3 -0.08 0.01 -0.05 -0.04 2.03 1.87 1cf8H1 PRO 200 HD2 -0.20 0.29 0.12 -0.04 3.68 3.86 1cf8H1 PRO 200 HD3 -0.09 0.22 -0.22 -0.04 3.65 3.52 1cf8H1 ALA 201 H -0.54 0.22 -0.23 -0.55 8.40 7.30 1cf8H1 ALA 201 HA -0.17 0.04 0.40 -0.75 4.34 3.86 1cf8H1 ALA 201 HB3 -0.39 0.03 0.01 -0.04 1.41 1.02 1cf8H1 SER 202 H -0.29 0.20 -0.33 -0.55 8.46 7.49 1cf8H1 SER 202 HA 0.01 0.19 0.72 -0.75 4.49 4.66 1cf8H1 SER 202 HB2 0.11 0.01 0.08 -0.04 3.95 4.11 1cf8H1 SER 202 HB3 0.24 0.05 -0.23 -0.04 3.93 3.95 1cf8H1 SER 203 H -0.08 0.30 -0.38 -0.55 8.46 7.75 1cf8H1 SER 203 HA -0.04 -0.02 0.27 -0.75 4.49 3.94 1cf8H1 SER 203 HB2 -0.01 0.15 -0.22 -0.04 3.95 3.83 1cf8H1 SER 203 HB3 -0.02 -0.08 0.19 -0.04 3.93 3.98 1cf8H1 THR 204 H 0.01 0.28 -0.31 -0.55 8.28 7.71 1cf8H1 THR 204 HA -0.01 0.22 0.99 -0.75 4.39 4.84 1cf8H1 THR 204 HB -0.01 -0.01 -0.04 -0.04 4.32 4.23 1cf8H1 THR 204 HG23 0.02 0.09 -0.07 -0.04 1.22 1.22 1cf8H1 THR 205 H -0.02 0.34 0.09 -0.55 8.28 8.14 1cf8H1 THR 205 HA -0.05 0.32 0.87 -0.75 4.39 4.77 1cf8H1 THR 205 HB -0.03 0.00 -0.12 -0.04 4.32 4.13 1cf8H1 THR 205 HG23 -0.02 0.01 0.07 -0.04 1.22 1.23 1cf8H1 VAL 206 H -0.07 0.56 0.24 -0.55 8.24 8.42 1cf8H1 VAL 206 HA -0.03 0.16 0.80 -0.75 4.13 4.31 1cf8H1 VAL 206 HB -0.03 0.04 0.13 -0.04 2.12 2.21 1cf8H1 VAL 206 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 1cf8H1 VAL 206 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.62 1cf8H1 ASP 207 H -0.03 0.20 0.18 -0.55 8.40 8.21 1cf8H1 ASP 207 HA -0.06 0.42 1.09 -0.75 4.63 5.32 1cf8H1 ASP 207 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1cf8H1 ASP 207 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.54 1cf8H1 LYS 208 H -0.05 0.58 0.24 -0.55 8.42 8.63 1cf8H1 LYS 208 HA 0.02 0.19 0.95 -0.75 4.32 4.74 1cf8H1 LYS 208 HB2 -0.04 -0.01 -0.18 -0.04 1.87 1.60 1cf8H1 LYS 208 HB3 0.00 -0.06 0.08 -0.04 1.79 1.77 1cf8H1 LYS 208 HG2 0.03 0.03 -0.15 -0.04 1.46 1.34 1cf8H1 LYS 208 HG3 0.06 0.05 -0.00 -0.04 1.46 1.53 1cf8H1 LYS 208 HD2 0.02 0.04 0.13 -0.04 1.69 1.84 1cf8H1 LYS 208 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1cf8H1 LYS 208 HE2 0.04 0.21 0.10 -0.04 2.99 3.31 1cf8H1 LYS 208 HE3 0.07 -0.03 0.07 -0.04 2.99 3.07 1cf8H1 LYS 209 H 0.07 0.17 0.08 -0.55 8.42 8.18 1cf8H1 LYS 209 HA 0.14 0.04 0.80 -0.75 4.32 4.55 1cf8H1 LYS 209 HB2 0.15 0.07 -0.06 -0.04 1.87 1.99 1cf8H1 LYS 209 HB3 0.10 -0.08 0.01 -0.04 1.79 1.78 1cf8H1 LYS 209 HG2 0.08 -0.02 0.06 -0.04 1.46 1.54 1cf8H1 LYS 209 HG3 0.12 0.02 -0.25 -0.04 1.46 1.31 1cf8H1 LYS 209 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 1cf8H1 LYS 209 HD3 0.07 0.02 -0.05 -0.04 1.68 1.68 1cf8H1 LYS 209 HE2 0.14 0.08 -0.16 -0.04 2.99 3.00 1cf8H1 LYS 209 HE3 0.12 -0.08 -0.12 -0.04 2.99 2.87 1cf8H1 LEU 210 H 0.21 0.58 0.29 -0.55 8.37 8.89 1cf8H1 LEU 210 HA 0.16 0.11 0.76 -0.75 4.35 4.62 1cf8H1 LEU 210 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.72 1cf8H1 LEU 210 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1cf8H1 LEU 210 HG 0.22 0.00 0.06 -0.04 1.64 1.88 1cf8H1 LEU 210 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1cf8H1 LEU 210 HD23 0.15 0.01 0.02 -0.04 0.89 1.03 1cf8H1 GLU 211 H 0.18 0.22 0.11 -0.55 8.60 8.56 1cf8H1 GLU 211 HA 0.22 0.09 0.55 -0.75 4.29 4.39 1cf8H1 GLU 211 HB2 0.12 -0.02 0.07 -0.04 2.09 2.22 1cf8H1 GLU 211 HB3 0.10 0.09 0.06 -0.04 1.99 2.21 1cf8H1 GLU 211 HG2 0.12 0.01 -0.05 -0.04 2.34 2.37 1cf8H1 GLU 211 HG3 0.08 -0.01 0.02 -0.04 2.34 2.40 1cf8H1 PRO 212 HA 0.52 0.05 0.57 -0.51 4.44 5.07 1cf8H1 PRO 212 HB2 -0.06 -0.02 -0.16 -0.04 2.28 2.00 1cf8H1 PRO 212 HB3 -0.53 0.02 0.02 -0.04 2.02 1.49 1cf8H1 PRO 212 HG2 -0.07 0.08 0.02 -0.04 2.03 2.02 1cf8H1 PRO 212 HG3 -0.34 0.04 0.03 -0.04 2.03 1.72 1cf8H1 PRO 212 HD2 0.01 0.05 0.22 -0.04 3.68 3.93 1cf8H1 PRO 212 HD3 -0.08 0.19 0.16 -0.04 3.65 3.88 1cf8H1 LYS 213 H 0.19 0.11 0.08 -0.55 8.42 8.26 1cf8H1 LYS 213 HA 0.07 0.16 0.68 -0.75 4.32 4.48 1cf8H1 LYS 213 HB2 0.09 0.09 0.01 -0.04 1.87 2.02 1cf8H1 LYS 213 HB3 0.06 -0.08 -0.02 -0.04 1.79 1.70 1cf8H1 LYS 213 HG2 0.07 0.01 -0.03 -0.04 1.46 1.46 1cf8H1 LYS 213 HG3 0.10 0.03 -0.07 -0.04 1.46 1.47 1cf8H1 LYS 213 HD2 0.05 0.10 -0.12 -0.04 1.69 1.68 1cf8H1 LYS 213 HD3 0.04 -0.09 -0.03 -0.04 1.68 1.56 1cf8H1 LYS 213 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1cf8H1 LYS 213 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1cf8H1 ASP 214 H 0.08 -0.00 -0.05 -0.55 8.40 7.88 1cf8H1 ASP 214 HA 0.02 0.24 0.74 -0.75 4.63 4.88 1cf8H1 ASP 214 HB2 0.02 0.06 0.18 -0.04 2.71 2.94 1cf8H1 ASP 214 HB3 0.04 -0.06 0.18 -0.04 2.70 2.81 1cf8H1 CYS 215 H -0.00 0.06 0.05 -0.55 8.50 8.06 1cf8H1 CYS 215 HA -0.08 0.14 0.16 -0.75 4.58 4.05 1cf8H1 CYS 215 HB2 -0.04 0.00 0.04 -0.04 2.97 2.93 1cf8H1 CYS 215 HB3 -0.05 0.19 0.13 -0.04 2.97 3.19