============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 8 1.040 -7.160 -6.567 9.132 -99.200 -91.000 TRP6 8 1.020 -4.943 -6.866 8.357 -99.200 -91.000 TYR 30 0.840 -0.620 19.488 -4.378 -99.200 -91.000 HIS 38 0.900 9.583 14.612 -0.240 -99.200 -91.000 HIS 45 0.900 -2.723 24.449 3.268 -99.200 -91.000 PHE 54 1.000 1.203 11.131 11.136 -99.200 -91.000 TRP 65 1.040 6.250 9.586 6.787 -99.200 -91.000 TRP6 65 1.020 4.289 8.665 5.830 -99.200 -91.000 HIS 70 0.900 7.204 3.593 -7.565 -99.200 -91.000 TYR 82 0.840 15.954 2.002 10.856 -99.200 -91.000 TYR 91 0.840 9.231 -8.336 10.509 -99.200 -91.000 PHE 110 1.000 1.952 -9.027 3.627 -99.200 -91.000 HIS 122 0.900 5.304 2.177 -3.593 -99.200 -91.000 TRP 125 1.040 4.684 -1.698 -13.650 -99.200 -91.000 TRP6 125 1.020 6.183 -3.076 -14.884 -99.200 -91.000 PHE 140 1.000 4.964 -10.854 8.674 -99.200 -91.000 TRP 150 1.040 -7.432 -4.232 4.014 -99.200 -91.000 TRP6 150 1.020 -6.702 -2.010 3.669 -99.200 -91.000 PHE 160 1.000 -1.519 -1.289 -13.362 -99.200 -91.000 PHE 170 1.000 3.171 -8.334 -12.875 -99.200 -91.000 PHE 180 1.000 -1.166 -8.730 -16.982 -99.200 -91.000 HIS 183 0.900 -8.786 -0.523 -23.064 -99.200 -91.000 TYR 187 0.840 -2.296 -7.456 -23.263 -99.200 -91.000 TYR 192 0.840 -7.194 -4.261 -5.856 -99.200 -91.000 PHE 208 1.000 -9.191 -11.301 5.739 -99.200 -91.000 TYR 215 0.840 -8.423 6.589 -13.994 -99.200 -91.000 PHE 221 1.000 -9.627 5.491 -2.018 -99.200 -91.000 PHE 222 1.000 -5.137 13.294 -2.432 -99.200 -91.000 TYR 224 0.840 2.134 9.933 -11.226 -99.200 -91.000 PHE 235 1.000 -0.475 6.046 8.051 -99.200 -91.000 TRP 237 1.040 -0.407 1.168 15.797 -99.200 -91.000 TRP6 237 1.020 -1.802 2.254 14.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xafA1 SER 2 HA -0.00 0.01 0.20 -0.75 4.49 3.95 1xafA1 SER 2 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 1xafA1 SER 2 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 1xafA1 LYS 3 H 0.01 0.15 0.07 -0.55 8.42 8.10 1xafA1 LYS 3 HA 0.02 0.20 0.75 -0.75 4.32 4.53 1xafA1 LYS 3 HB2 0.04 0.01 0.02 -0.04 1.87 1.89 1xafA1 LYS 3 HB3 0.05 0.02 0.15 -0.04 1.79 1.96 1xafA1 LYS 3 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1xafA1 LYS 3 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 1xafA1 LYS 3 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 1xafA1 LYS 3 HD3 0.00 0.10 0.09 -0.04 1.68 1.83 1xafA1 LYS 3 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xafA1 LYS 3 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1xafA1 LEU 4 H 0.04 0.27 -0.31 -0.55 8.37 7.83 1xafA1 LEU 4 HA 0.12 0.21 0.93 -0.75 4.35 4.85 1xafA1 LEU 4 HB2 0.05 -0.01 -0.04 -0.04 1.64 1.60 1xafA1 LEU 4 HB3 0.07 0.04 -0.26 -0.04 1.64 1.44 1xafA1 LEU 4 HG 0.12 0.01 -0.19 -0.04 1.64 1.55 1xafA1 LEU 4 HD13 0.07 0.01 -0.31 -0.04 0.93 0.65 1xafA1 LEU 4 HD23 0.07 0.01 -0.25 -0.04 0.89 0.68 1xafA1 ILE 5 H 0.14 1.14 0.42 -0.55 8.25 9.40 1xafA1 ILE 5 HA 0.06 0.09 0.85 -0.75 4.18 4.42 1xafA1 ILE 5 HB 0.23 0.13 0.11 -0.04 1.89 2.32 1xafA1 ILE 5 HG12 0.16 -0.05 -0.02 -0.04 1.49 1.54 1xafA1 ILE 5 HG13 0.12 0.05 -0.21 -0.04 1.21 1.13 1xafA1 ILE 5 HG23 0.18 -0.04 -0.26 -0.04 0.93 0.77 1xafA1 ILE 5 HD13 0.38 -0.00 -0.10 -0.04 0.88 1.11 1xafA1 VAL 6 H -0.03 0.16 0.08 -0.55 8.24 7.89 1xafA1 VAL 6 HA -0.18 0.28 0.92 -0.75 4.13 4.40 1xafA1 VAL 6 HB -0.06 -0.09 0.14 -0.04 2.12 2.07 1xafA1 VAL 6 HG13 -0.09 0.06 -0.04 -0.04 0.97 0.86 1xafA1 VAL 6 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1xafA1 PRO 7 HA -1.14 -0.06 0.34 -0.51 4.44 3.07 1xafA1 PRO 7 HB2 -1.65 0.02 -0.12 -0.04 2.28 0.50 1xafA1 PRO 7 HB3 -3.20 -0.02 -0.13 -0.04 2.02 -1.37 1xafA1 PRO 7 HG2 -1.16 0.04 -0.13 -0.04 2.03 0.74 1xafA1 PRO 7 HG3 -2.83 0.00 -0.13 -0.04 2.03 -0.97 1xafA1 PRO 7 HD2 -0.48 0.24 -0.01 -0.04 3.68 3.39 1xafA1 PRO 7 HD3 -0.59 0.22 -0.04 -0.04 3.65 3.20 1xafA1 GLN 8 H -0.13 0.06 0.10 -0.55 8.47 7.95 1xafA1 GLN 8 HA -0.03 0.20 0.89 -0.75 4.36 4.66 1xafA1 GLN 8 HB2 0.10 -0.10 0.21 -0.04 2.15 2.32 1xafA1 GLN 8 HB3 0.05 -0.00 0.07 -0.04 2.02 2.09 1xafA1 GLN 8 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 1xafA1 GLN 8 HG3 0.03 -0.06 0.03 -0.04 2.39 2.35 1xafA1 GLN 8 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1xafA1 GLN 8 HE22 -0.01 -0.09 0.02 -0.04 7.69 7.57 1xafA1 TRP 9 H 0.16 0.47 0.13 -0.55 7.97 8.18 1xafA1 TRP 9 HA -1.01 0.11 0.44 -0.75 4.62 3.40 1xafA1 TRP 9 HB2 -1.04 0.06 -0.10 -0.04 3.23 2.11 1xafA1 TRP 9 HB3 -0.50 0.02 -0.30 -0.04 3.23 2.41 1xafA1 TRP 9 HD1 -0.30 0.05 -0.19 -0.04 7.22 6.74 1xafA1 TRP 9 HE1 -0.29 0.05 -0.17 -0.04 10.20 9.75 1xafA1 TRP 9 HE3 0.22 0.02 -0.41 -0.04 7.59 7.39 1xafA1 TRP 9 HZ2 -0.15 0.02 -0.23 -0.04 7.44 7.04 1xafA1 TRP 9 HZ3 0.14 0.09 -0.54 -0.04 7.13 6.78 1xafA1 TRP 9 HH2 0.06 -0.03 -0.51 -0.04 7.19 6.67 1xafA1 PRO 10 HA -0.17 0.12 0.67 -0.51 4.44 4.54 1xafA1 PRO 10 HB2 -0.15 0.04 0.11 -0.04 2.28 2.24 1xafA1 PRO 10 HB3 -0.09 0.00 0.08 -0.04 2.02 1.96 1xafA1 PRO 10 HG2 -0.13 0.04 0.04 -0.04 2.03 1.94 1xafA1 PRO 10 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 1xafA1 PRO 10 HD2 -1.04 0.10 0.06 -0.04 3.68 2.75 1xafA1 PRO 10 HD3 -0.53 0.11 0.04 -0.04 3.65 3.22 1xafA1 LEU 11 H -0.24 0.40 -0.04 -0.55 8.37 7.95 1xafA1 LEU 11 HA -0.87 0.03 0.18 -0.75 4.35 2.93 1xafA1 LEU 11 HB2 -0.08 0.00 0.02 -0.04 1.64 1.54 1xafA1 LEU 11 HB3 -0.14 -0.06 0.11 -0.04 1.64 1.51 1xafA1 LEU 11 HG -0.20 0.20 -0.24 -0.04 1.64 1.36 1xafA1 LEU 11 HD13 -0.10 -0.03 -0.25 -0.04 0.93 0.50 1xafA1 LEU 11 HD23 -0.09 -0.01 0.05 -0.04 0.89 0.80 1xafA1 PRO 12 HA -0.17 -0.01 0.53 -0.51 4.44 4.29 1xafA1 PRO 12 HB2 -0.17 -0.03 -0.05 -0.04 2.28 1.98 1xafA1 PRO 12 HB3 -0.14 0.26 0.08 -0.04 2.02 2.18 1xafA1 PRO 12 HG2 -0.26 0.06 -0.06 -0.04 2.03 1.73 1xafA1 PRO 12 HG3 -0.27 0.03 0.04 -0.04 2.03 1.79 1xafA1 PRO 12 HD2 -0.48 0.01 0.08 -0.04 3.68 3.24 1xafA1 PRO 12 HD3 -0.75 0.12 0.09 -0.04 3.65 3.07 1xafA1 LYS 13 H -0.10 0.08 0.18 -0.55 8.42 8.03 1xafA1 LYS 13 HA -0.08 0.02 0.58 -0.75 4.32 4.09 1xafA1 LYS 13 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 1xafA1 LYS 13 HB3 -0.05 -0.03 0.09 -0.04 1.79 1.77 1xafA1 LYS 13 HG2 -0.05 0.02 0.11 -0.04 1.46 1.49 1xafA1 LYS 13 HG3 -0.06 0.01 0.15 -0.04 1.46 1.52 1xafA1 LYS 13 HD2 -0.04 0.01 0.04 -0.04 1.69 1.67 1xafA1 LYS 13 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1xafA1 LYS 13 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1xafA1 LYS 13 HE3 -0.04 0.00 0.04 -0.04 2.99 2.96 1xafA1 GLY 14 H -0.07 0.11 0.19 -0.55 8.43 8.12 1xafA1 GLY 14 HA2 -0.04 -0.09 0.38 -0.51 4.01 3.75 1xafA1 GLY 14 HA3 -0.05 0.25 0.64 -0.51 4.01 4.34 1xafA1 VAL 15 H -0.14 0.49 -0.11 -0.55 8.24 7.93 1xafA1 VAL 15 HA -0.21 0.20 1.01 -0.75 4.13 4.37 1xafA1 VAL 15 HB -0.23 0.13 -0.02 -0.04 2.12 1.97 1xafA1 VAL 15 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.60 1xafA1 VAL 15 HG23 -0.12 0.00 -0.20 -0.04 0.95 0.59 1xafA1 ALA 16 H -0.74 0.55 0.33 -0.55 8.40 7.99 1xafA1 ALA 16 HA -0.39 0.12 0.62 -0.75 4.34 3.94 1xafA1 ALA 16 HB3 -0.81 0.02 -0.04 -0.04 1.41 0.55 1xafA1 ALA 17 H -0.36 0.31 0.22 -0.55 8.40 8.03 1xafA1 ALA 17 HA -0.35 0.22 0.90 -0.75 4.34 4.36 1xafA1 ALA 17 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 1xafA1 CYS 18 H 0.21 0.54 0.40 -0.55 8.50 9.09 1xafA1 CYS 18 HA -0.07 0.19 0.54 -0.75 4.58 4.49 1xafA1 CYS 18 HB2 0.13 0.01 0.11 -0.04 2.97 3.18 1xafA1 CYS 18 HB3 0.13 0.12 -0.00 -0.04 2.97 3.18 1xafA1 SER 19 H 0.10 0.65 0.38 -0.55 8.46 9.05 1xafA1 SER 19 HA 0.32 0.25 1.09 -0.75 4.49 5.40 1xafA1 SER 19 HB2 0.22 -0.08 -0.11 -0.04 3.95 3.94 1xafA1 SER 19 HB3 0.33 -0.08 0.10 -0.04 3.93 4.24 1xafA1 SER 20 H 0.36 0.73 0.37 -0.55 8.46 9.37 1xafA1 SER 20 HA 0.22 0.14 0.87 -0.75 4.49 4.97 1xafA1 SER 20 HB2 0.25 0.11 0.26 -0.04 3.95 4.52 1xafA1 SER 20 HB3 0.41 -0.11 0.14 -0.04 3.93 4.33 1xafA1 THR 21 H 0.13 0.56 0.28 -0.55 8.28 8.70 1xafA1 THR 21 HA 0.13 0.15 0.90 -0.75 4.39 4.82 1xafA1 THR 21 HB -0.27 0.12 0.29 -0.04 4.32 4.42 1xafA1 THR 21 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1xafA1 ARG 22 H -0.27 0.71 0.24 -0.55 8.46 8.59 1xafA1 ARG 22 HA -0.16 0.14 0.52 -0.75 4.34 4.09 1xafA1 ARG 22 HB2 -1.35 0.03 -0.02 -0.04 1.90 0.52 1xafA1 ARG 22 HB3 -1.02 -0.11 -0.15 -0.04 1.80 0.47 1xafA1 ARG 22 HG2 -0.33 0.09 -0.42 -0.04 1.67 0.97 1xafA1 ARG 22 HG3 -0.27 -0.11 -0.37 -0.04 1.67 0.88 1xafA1 ARG 22 HD2 -0.41 -0.05 -0.62 -0.04 3.22 2.11 1xafA1 ARG 22 HD3 -0.23 0.05 -0.31 -0.04 3.22 2.69 1xafA1 ILE 23 H -0.10 0.16 -0.28 -0.55 8.25 7.49 1xafA1 ILE 23 HA -0.06 -0.01 0.56 -0.75 4.18 3.91 1xafA1 ILE 23 HB -0.06 0.24 0.03 -0.04 1.89 2.06 1xafA1 ILE 23 HG12 -0.10 -0.02 0.03 -0.04 1.49 1.36 1xafA1 ILE 23 HG13 -0.16 -0.07 0.06 -0.04 1.21 1.00 1xafA1 ILE 23 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1xafA1 ILE 23 HD13 -0.12 0.02 0.05 -0.04 0.88 0.78 1xafA1 GLY 24 H -0.02 0.11 0.16 -0.55 8.43 8.13 1xafA1 GLY 24 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1xafA1 GLY 24 HA3 -0.00 0.12 0.25 -0.51 4.01 3.87 1xafA1 GLY 25 H 0.00 -0.08 -0.18 -0.55 8.43 7.63 1xafA1 GLY 25 HA2 -0.01 0.23 0.67 -0.51 4.01 4.39 1xafA1 GLY 25 HA3 0.01 0.05 -0.04 -0.51 4.01 3.52 1xafA1 VAL 26 H -0.06 0.17 0.18 -0.55 8.24 7.98 1xafA1 VAL 26 HA -0.12 0.21 0.86 -0.75 4.13 4.33 1xafA1 VAL 26 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 1xafA1 VAL 26 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 1xafA1 VAL 26 HG23 -0.19 -0.01 -0.04 -0.04 0.95 0.67 1xafA1 SER 27 H -0.05 0.44 0.25 -0.55 8.46 8.55 1xafA1 SER 27 HA -0.16 -0.01 0.49 -0.75 4.49 4.06 1xafA1 SER 27 HB2 0.12 0.18 0.04 -0.04 3.95 4.25 1xafA1 SER 27 HB3 0.17 -0.04 -0.11 -0.04 3.93 3.90 1xafA1 LEU 28 H 0.16 0.06 0.15 -0.55 8.37 8.20 1xafA1 LEU 28 HA 0.05 0.19 0.67 -0.75 4.35 4.51 1xafA1 LEU 28 HB2 0.16 -0.05 0.07 -0.04 1.64 1.77 1xafA1 LEU 28 HB3 0.08 0.10 0.06 -0.04 1.64 1.83 1xafA1 LEU 28 HG 0.11 0.01 0.01 -0.04 1.64 1.73 1xafA1 LEU 28 HD13 0.15 -0.01 0.04 -0.04 0.93 1.06 1xafA1 LEU 28 HD23 0.04 0.01 0.01 -0.04 0.89 0.92 1xafA1 PRO 29 HA 0.01 -0.14 0.40 -0.51 4.44 4.20 1xafA1 PRO 29 HB2 -0.00 0.04 0.07 -0.04 2.28 2.34 1xafA1 PRO 29 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 1xafA1 PRO 29 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 1xafA1 PRO 29 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1xafA1 PRO 29 HD2 0.03 0.11 0.20 -0.04 3.68 3.97 1xafA1 PRO 29 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 1xafA1 PRO 30 HA -0.07 0.03 0.36 -0.51 4.44 4.25 1xafA1 PRO 30 HB2 -0.22 0.22 0.22 -0.04 2.28 2.46 1xafA1 PRO 30 HB3 -0.15 -0.00 0.15 -0.04 2.02 1.98 1xafA1 PRO 30 HG2 -1.08 -0.01 -0.23 -0.04 2.03 0.67 1xafA1 PRO 30 HG3 -0.34 0.03 0.03 -0.04 2.03 1.71 1xafA1 PRO 30 HD2 -0.44 0.08 0.13 -0.04 3.68 3.41 1xafA1 PRO 30 HD3 -0.17 0.10 0.32 -0.04 3.65 3.86 1xafA1 TYR 31 H -0.05 0.55 0.02 -0.55 8.29 8.25 1xafA1 TYR 31 HA -0.03 0.04 0.57 -0.75 4.56 4.38 1xafA1 TYR 31 HB2 0.02 0.05 -0.03 -0.04 3.06 3.06 1xafA1 TYR 31 HB3 -0.07 -0.09 0.04 -0.04 2.98 2.82 1xafA1 TYR 31 HD2 -0.08 0.03 -0.32 -0.04 7.15 6.74 1xafA1 TYR 31 HE2 -0.03 0.12 -0.20 -0.04 6.85 6.70 1xafA1 ASP 32 H 0.16 -0.03 -0.64 -0.55 8.40 7.35 1xafA1 ASP 32 HA 0.14 0.16 0.03 -0.75 4.63 4.20 1xafA1 ASP 32 HB2 0.04 0.05 -0.06 -0.04 2.71 2.70 1xafA1 ASP 32 HB3 0.06 -0.07 -0.12 -0.04 2.70 2.53 1xafA1 SER 33 H 0.05 0.69 0.28 -0.55 8.46 8.93 1xafA1 SER 33 HA 0.12 0.09 0.35 -0.75 4.49 4.30 1xafA1 SER 33 HB2 -0.00 -0.06 -0.31 -0.04 3.95 3.54 1xafA1 SER 33 HB3 0.02 0.06 0.01 -0.04 3.93 3.97 1xafA1 LEU 34 H 0.11 0.68 0.05 -0.55 8.37 8.68 1xafA1 LEU 34 HA 0.09 0.02 0.73 -0.75 4.35 4.44 1xafA1 LEU 34 HB2 0.06 -0.11 -0.39 -0.04 1.64 1.16 1xafA1 LEU 34 HB3 0.13 0.26 0.12 -0.04 1.64 2.11 1xafA1 LEU 34 HG 0.12 -0.03 -0.02 -0.04 1.64 1.67 1xafA1 LEU 34 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 1xafA1 LEU 34 HD23 0.10 0.06 0.12 -0.04 0.89 1.12 1xafA1 ASN 35 H 0.19 0.27 -0.44 -0.55 8.53 7.99 1xafA1 ASN 35 HA 0.06 0.11 0.71 -0.75 4.76 4.89 1xafA1 ASN 35 HB2 -0.15 0.08 0.10 -0.04 2.88 2.86 1xafA1 ASN 35 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.82 1xafA1 ASN 35 HD21 -0.28 0.20 -0.03 -0.04 7.03 6.88 1xafA1 ASN 35 HD22 -0.31 -0.08 -0.08 -0.04 7.74 7.24 1xafA1 LEU 36 H 0.05 0.60 0.27 -0.55 8.37 8.74 1xafA1 LEU 36 HA -0.02 0.15 0.69 -0.75 4.35 4.42 1xafA1 LEU 36 HB2 0.08 0.04 -0.04 -0.04 1.64 1.68 1xafA1 LEU 36 HB3 0.14 -0.08 0.03 -0.04 1.64 1.69 1xafA1 LEU 36 HG 0.23 0.23 0.12 -0.04 1.64 2.17 1xafA1 LEU 36 HD13 0.57 0.02 0.07 -0.04 0.93 1.55 1xafA1 LEU 36 HD23 0.13 -0.03 -0.25 -0.04 0.89 0.71 1xafA1 GLY 37 H -0.15 -0.03 -0.04 -0.55 8.43 7.66 1xafA1 GLY 37 HA2 -0.31 0.10 0.38 -0.51 4.01 3.66 1xafA1 GLY 37 HA3 -0.19 0.01 0.22 -0.51 4.01 3.54 1xafA1 ALA 38 H -0.42 0.20 0.16 -0.55 8.40 7.80 1xafA1 ALA 38 HA -0.32 0.15 0.58 -0.75 4.34 3.99 1xafA1 ALA 38 HB3 -0.47 0.03 0.08 -0.04 1.41 1.01 1xafA1 HIS 39 H -0.24 0.08 -0.24 -0.55 8.41 7.45 1xafA1 HIS 39 HA -0.08 0.27 1.05 -0.75 4.63 5.11 1xafA1 HIS 39 HB2 -0.08 0.01 0.10 -0.04 3.26 3.26 1xafA1 HIS 39 HB3 -0.05 0.03 0.16 -0.04 3.20 3.30 1xafA1 HIS 39 HD2 -0.05 0.04 -0.05 -0.04 6.97 6.86 1xafA1 HIS 39 HE1 -0.10 0.05 -0.04 -0.04 7.75 7.62 1xafA1 CYS 40 H -0.13 0.14 -0.25 -0.55 8.50 7.71 1xafA1 CYS 40 HA 0.06 0.27 0.85 -0.75 4.58 5.00 1xafA1 CYS 40 HB2 0.18 0.07 0.19 -0.04 2.97 3.37 1xafA1 CYS 40 HB3 0.06 0.04 0.02 -0.04 2.97 3.04 1xafA1 GLY 41 H -0.08 0.09 -0.10 -0.55 8.43 7.79 1xafA1 GLY 41 HA2 -0.03 0.03 0.24 -0.51 4.01 3.73 1xafA1 GLY 41 HA3 0.07 0.14 0.50 -0.51 4.01 4.21 1xafA1 ASP 42 H -0.45 -0.04 -0.16 -0.55 8.40 7.20 1xafA1 ASP 42 HA -0.75 0.12 0.41 -0.75 4.63 3.65 1xafA1 ASP 42 HB2 -1.19 0.02 -0.07 -0.04 2.71 1.44 1xafA1 ASP 42 HB3 -0.43 0.04 -0.12 -0.04 2.70 2.15 1xafA1 ASN 43 H -0.11 0.12 0.14 -0.55 8.53 8.13 1xafA1 ASN 43 HA -0.12 0.18 0.61 -0.75 4.76 4.67 1xafA1 ASN 43 HB2 -0.13 0.12 0.18 -0.04 2.88 3.00 1xafA1 ASN 43 HB3 -0.14 -0.04 0.22 -0.04 2.79 2.80 1xafA1 ASN 43 HD21 -0.44 0.03 0.02 -0.04 7.03 6.59 1xafA1 ASN 43 HD22 -0.44 0.07 0.05 -0.04 7.74 7.39 1xafA1 PRO 44 HA -0.12 0.10 0.16 -0.51 4.44 4.07 1xafA1 PRO 44 HB2 -0.08 0.03 0.03 -0.04 2.28 2.22 1xafA1 PRO 44 HB3 -0.10 0.12 0.12 -0.04 2.02 2.11 1xafA1 PRO 44 HG2 -0.08 -0.02 0.07 -0.04 2.03 1.97 1xafA1 PRO 44 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 1xafA1 PRO 44 HD2 -0.10 0.03 0.23 -0.04 3.68 3.80 1xafA1 PRO 44 HD3 -0.10 0.30 0.28 -0.04 3.65 4.08 1xafA1 ASP 45 H -0.12 0.12 -0.22 -0.55 8.40 7.64 1xafA1 ASP 45 HA -0.04 0.13 0.53 -0.75 4.63 4.50 1xafA1 ASP 45 HB2 -0.14 -0.02 0.05 -0.04 2.71 2.56 1xafA1 ASP 45 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 1xafA1 HIS 46 H -0.09 0.13 -0.23 -0.55 8.41 7.68 1xafA1 HIS 46 HA -0.03 0.07 0.43 -0.75 4.63 4.34 1xafA1 HIS 46 HB2 -0.06 0.17 0.15 -0.04 3.26 3.48 1xafA1 HIS 46 HB3 -0.03 -0.01 -0.08 -0.04 3.20 3.04 1xafA1 HIS 46 HD2 -0.02 -0.02 -0.10 -0.04 6.97 6.79 1xafA1 HIS 46 HE1 0.01 -0.00 0.05 -0.04 7.75 7.76 1xafA1 VAL 47 H -0.02 0.30 -0.25 -0.55 8.24 7.72 1xafA1 VAL 47 HA -0.05 0.23 0.32 -0.75 4.13 3.87 1xafA1 VAL 47 HB -0.11 0.04 0.04 -0.04 2.12 2.04 1xafA1 VAL 47 HG13 -0.16 -0.03 -0.37 -0.04 0.97 0.37 1xafA1 VAL 47 HG23 -0.17 0.03 -0.21 -0.04 0.95 0.56 1xafA1 GLU 48 H -0.04 0.43 -0.20 -0.55 8.60 8.24 1xafA1 GLU 48 HA -0.06 0.06 0.37 -0.75 4.29 3.91 1xafA1 GLU 48 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1xafA1 GLU 48 HB3 -0.03 -0.00 0.09 -0.04 1.99 2.02 1xafA1 GLU 48 HG2 -0.03 0.15 0.19 -0.04 2.34 2.60 1xafA1 GLU 48 HG3 -0.02 0.14 0.15 -0.04 2.34 2.57 1xafA1 GLU 49 H -0.01 0.46 -0.20 -0.55 8.60 8.31 1xafA1 GLU 49 HA -0.04 0.01 0.54 -0.75 4.29 4.05 1xafA1 GLU 49 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1xafA1 GLU 49 HB3 0.02 0.09 0.18 -0.04 1.99 2.24 1xafA1 GLU 49 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1xafA1 GLU 49 HG3 -0.03 0.02 -0.31 -0.04 2.34 1.98 1xafA1 ASN 50 H -0.03 0.59 -0.10 -0.55 8.53 8.44 1xafA1 ASN 50 HA -0.04 -0.02 0.43 -0.75 4.76 4.38 1xafA1 ASN 50 HB2 -0.03 0.24 0.13 -0.04 2.88 3.18 1xafA1 ASN 50 HB3 0.02 -0.02 -0.19 -0.04 2.79 2.55 1xafA1 ASN 50 HD21 0.02 -0.18 0.10 -0.04 7.03 6.92 1xafA1 ASN 50 HD22 0.00 0.48 0.07 -0.04 7.74 8.25 1xafA1 ARG 51 H -0.14 0.58 -0.12 -0.55 8.46 8.23 1xafA1 ARG 51 HA -0.49 0.04 0.55 -0.75 4.34 3.69 1xafA1 ARG 51 HB2 -0.21 0.08 0.18 -0.04 1.90 1.91 1xafA1 ARG 51 HB3 -0.73 -0.05 -0.00 -0.04 1.80 0.98 1xafA1 ARG 51 HG2 0.15 -0.03 0.05 -0.04 1.67 1.80 1xafA1 ARG 51 HG3 -0.06 0.11 0.08 -0.04 1.67 1.76 1xafA1 ARG 51 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.04 1xafA1 ARG 51 HD3 0.32 -0.05 -0.00 -0.04 3.22 3.44 1xafA1 LYS 52 H -0.23 0.64 -0.01 -0.55 8.42 8.27 1xafA1 LYS 52 HA -0.17 -0.01 0.46 -0.75 4.32 3.85 1xafA1 LYS 52 HB2 -0.07 -0.02 0.13 -0.04 1.87 1.87 1xafA1 LYS 52 HB3 -0.08 0.08 0.23 -0.04 1.79 1.97 1xafA1 LYS 52 HG2 -0.04 0.02 -0.17 -0.04 1.46 1.23 1xafA1 LYS 52 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.37 1xafA1 LYS 52 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1xafA1 LYS 52 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1xafA1 LYS 52 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xafA1 LYS 52 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xafA1 ARG 53 H -0.11 0.67 -0.12 -0.55 8.46 8.34 1xafA1 ARG 53 HA -0.04 -0.04 0.34 -0.75 4.34 3.84 1xafA1 ARG 53 HB2 -0.05 0.13 0.17 -0.04 1.90 2.11 1xafA1 ARG 53 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 1xafA1 ARG 53 HG2 -0.03 -0.09 0.05 -0.04 1.67 1.55 1xafA1 ARG 53 HG3 -0.04 0.20 0.09 -0.04 1.67 1.88 1xafA1 ARG 53 HD2 -0.02 -0.09 0.02 -0.04 3.22 3.08 1xafA1 ARG 53 HD3 -0.02 0.14 0.09 -0.04 3.22 3.39 1xafA1 LEU 54 H -0.14 0.47 -0.20 -0.55 8.37 7.96 1xafA1 LEU 54 HA 0.02 0.03 0.37 -0.75 4.35 4.02 1xafA1 LEU 54 HB2 0.05 0.11 0.13 -0.04 1.64 1.88 1xafA1 LEU 54 HB3 -0.04 0.02 0.15 -0.04 1.64 1.72 1xafA1 LEU 54 HG 0.30 0.03 -0.01 -0.04 1.64 1.93 1xafA1 LEU 54 HD13 -0.15 -0.03 -0.28 -0.04 0.93 0.43 1xafA1 LEU 54 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 1xafA1 PHE 55 H -0.19 0.68 -0.06 -0.55 8.34 8.21 1xafA1 PHE 55 HA -0.28 -0.01 0.27 -0.75 4.62 3.85 1xafA1 PHE 55 HB2 -0.08 0.04 0.07 -0.04 3.15 3.13 1xafA1 PHE 55 HB3 -0.18 -0.02 -0.03 -0.04 3.06 2.79 1xafA1 PHE 55 HD2 -0.15 -0.06 -0.11 -0.04 7.28 6.91 1xafA1 PHE 55 HE2 0.23 -0.03 -0.03 -0.04 7.38 7.51 1xafA1 PHE 55 HZ 0.59 -0.03 0.00 -0.04 7.32 7.84 1xafA1 ALA 56 H 0.02 0.52 -0.23 -0.55 8.40 8.16 1xafA1 ALA 56 HA 0.00 0.02 0.43 -0.75 4.34 4.04 1xafA1 ALA 56 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1xafA1 ALA 57 H 0.01 0.54 -0.02 -0.55 8.40 8.38 1xafA1 ALA 57 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1xafA1 ALA 57 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1xafA1 GLY 58 H 0.01 0.64 -0.26 -0.55 8.43 8.27 1xafA1 GLY 58 HA2 0.11 0.03 0.40 -0.51 4.01 4.04 1xafA1 GLY 58 HA3 0.03 -0.03 0.18 -0.51 4.01 3.67 1xafA1 ASN 59 H 0.01 0.43 -0.55 -0.55 8.53 7.87 1xafA1 ASN 59 HA -0.02 0.05 0.27 -0.75 4.76 4.31 1xafA1 ASN 59 HB2 0.07 0.01 -0.12 -0.04 2.88 2.80 1xafA1 ASN 59 HB3 0.19 0.08 0.19 -0.04 2.79 3.20 1xafA1 ASN 59 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.97 1xafA1 ASN 59 HD22 0.11 0.00 0.01 -0.04 7.74 7.82 1xafA1 LEU 60 H -0.27 0.38 -0.10 -0.55 8.37 7.83 1xafA1 LEU 60 HA -1.36 0.12 0.40 -0.75 4.35 2.76 1xafA1 LEU 60 HB2 -0.59 -0.02 -0.06 -0.04 1.64 0.93 1xafA1 LEU 60 HB3 -1.05 -0.00 -0.01 -0.04 1.64 0.54 1xafA1 LEU 60 HG -0.44 -0.01 0.04 -0.04 1.64 1.18 1xafA1 LEU 60 HD13 -1.02 -0.02 -0.08 -0.04 0.93 -0.23 1xafA1 LEU 60 HD23 -0.68 -0.02 -0.23 -0.04 0.89 -0.08 1xafA1 PRO 61 HA -0.18 0.08 0.45 -0.51 4.44 4.28 1xafA1 PRO 61 HB2 -0.13 0.01 0.05 -0.04 2.28 2.17 1xafA1 PRO 61 HB3 -0.10 0.01 0.07 -0.04 2.02 1.96 1xafA1 PRO 61 HG2 -0.35 0.11 -0.11 -0.04 2.03 1.65 1xafA1 PRO 61 HG3 -0.21 0.02 -0.03 -0.04 2.03 1.78 1xafA1 PRO 61 HD2 -1.26 0.05 0.05 -0.04 3.68 2.48 1xafA1 PRO 61 HD3 -1.62 0.20 0.12 -0.04 3.65 2.31 1xafA1 SER 62 H -0.44 0.28 -0.25 -0.55 8.46 7.50 1xafA1 SER 62 HA -0.17 0.04 0.43 -0.75 4.49 4.04 1xafA1 SER 62 HB2 -0.14 -0.12 0.12 -0.04 3.95 3.77 1xafA1 SER 62 HB3 -0.13 0.12 -0.03 -0.04 3.93 3.85 1xafA1 LYS 63 H -0.16 0.07 0.08 -0.55 8.42 7.86 1xafA1 LYS 63 HA -0.60 0.13 0.53 -0.75 4.32 3.63 1xafA1 LYS 63 HB2 -0.07 -0.04 0.07 -0.04 1.87 1.79 1xafA1 LYS 63 HB3 -0.05 0.07 0.05 -0.04 1.79 1.82 1xafA1 LYS 63 HG2 0.12 0.04 -0.03 -0.04 1.46 1.55 1xafA1 LYS 63 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1xafA1 LYS 63 HD2 0.07 -0.03 0.00 -0.04 1.69 1.70 1xafA1 LYS 63 HD3 0.17 0.02 0.00 -0.04 1.68 1.84 1xafA1 LYS 63 HE2 0.16 -0.03 -0.01 -0.04 2.99 3.06 1xafA1 LYS 63 HE3 0.25 0.03 -0.04 -0.04 2.99 3.19 1xafA1 PRO 64 HA -0.43 0.13 0.40 -0.51 4.44 4.03 1xafA1 PRO 64 HB2 -1.76 -0.03 -0.18 -0.04 2.28 0.26 1xafA1 PRO 64 HB3 -0.55 0.06 -0.08 -0.04 2.02 1.41 1xafA1 PRO 64 HG2 -0.87 -0.03 0.03 -0.04 2.03 1.12 1xafA1 PRO 64 HG3 -0.46 0.07 -0.01 -0.04 2.03 1.60 1xafA1 PRO 64 HD2 -0.92 0.03 0.19 -0.04 3.68 2.94 1xafA1 PRO 64 HD3 -1.43 0.21 0.14 -0.04 3.65 2.53 1xafA1 VAL 65 H -0.27 0.52 0.19 -0.55 8.24 8.13 1xafA1 VAL 65 HA -0.10 0.11 0.77 -0.75 4.13 4.15 1xafA1 VAL 65 HB -0.10 -0.04 0.20 -0.04 2.12 2.14 1xafA1 VAL 65 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 1xafA1 VAL 65 HG23 -0.05 0.02 0.03 -0.04 0.95 0.90 1xafA1 TRP 66 H -0.05 0.30 -0.13 -0.55 7.97 7.55 1xafA1 TRP 66 HA 0.01 0.03 0.41 -0.75 4.62 4.31 1xafA1 TRP 66 HB2 0.04 -0.03 0.06 -0.04 3.23 3.26 1xafA1 TRP 66 HB3 0.04 0.04 -0.00 -0.04 3.23 3.26 1xafA1 TRP 66 HD1 0.08 -0.02 0.01 -0.04 7.22 7.26 1xafA1 TRP 66 HE1 0.28 -0.01 -0.01 -0.04 10.20 10.42 1xafA1 TRP 66 HE3 -0.00 -0.01 -0.07 -0.04 7.59 7.47 1xafA1 TRP 66 HZ2 0.55 0.02 -0.04 -0.04 7.44 7.93 1xafA1 TRP 66 HZ3 -0.08 -0.04 -0.17 -0.04 7.13 6.79 1xafA1 TRP 66 HH2 0.23 0.07 -0.11 -0.04 7.19 7.33 1xafA1 LEU 67 H 0.24 0.10 0.20 -0.55 8.37 8.37 1xafA1 LEU 67 HA 0.05 0.15 0.75 -0.75 4.35 4.55 1xafA1 LEU 67 HB2 0.06 -0.11 0.01 -0.04 1.64 1.56 1xafA1 LEU 67 HB3 0.03 0.10 0.04 -0.04 1.64 1.77 1xafA1 LEU 67 HG 0.04 0.13 0.02 -0.04 1.64 1.79 1xafA1 LEU 67 HD13 0.04 -0.06 -0.39 -0.04 0.93 0.48 1xafA1 LEU 67 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 1xafA1 GLU 68 H 0.03 0.76 0.18 -0.55 8.60 9.02 1xafA1 GLU 68 HA 0.00 0.10 0.72 -0.75 4.29 4.36 1xafA1 GLU 68 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 1xafA1 GLU 68 HB3 0.01 -0.10 -0.05 -0.04 1.99 1.80 1xafA1 GLU 68 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.18 1xafA1 GLU 68 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.29 1xafA1 GLN 69 H -0.03 0.23 -0.03 -0.55 8.47 8.09 1xafA1 GLN 69 HA -0.01 0.32 0.56 -0.75 4.36 4.48 1xafA1 GLN 69 HB2 -0.20 0.01 0.15 -0.04 2.15 2.06 1xafA1 GLN 69 HB3 -0.23 -0.14 0.07 -0.04 2.02 1.69 1xafA1 GLN 69 HG2 -0.03 0.08 0.13 -0.04 2.40 2.53 1xafA1 GLN 69 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.34 1xafA1 GLN 69 HE21 0.00 -0.15 0.12 -0.04 6.97 6.89 1xafA1 GLN 69 HE22 0.06 0.09 0.09 -0.04 7.69 7.89 1xafA1 VAL 70 H 0.02 0.06 0.11 -0.55 8.24 7.89 1xafA1 VAL 70 HA 0.08 0.26 0.77 -0.75 4.13 4.49 1xafA1 VAL 70 HB 0.02 0.02 0.10 -0.04 2.12 2.22 1xafA1 VAL 70 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 1xafA1 VAL 70 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1xafA1 HIS 71 H 0.01 0.11 -0.03 -0.55 8.41 7.95 1xafA1 HIS 71 HA 0.02 0.02 0.35 -0.75 4.63 4.27 1xafA1 HIS 71 HB2 -0.04 0.26 -0.07 -0.04 3.26 3.37 1xafA1 HIS 71 HB3 -0.13 -0.12 0.26 -0.04 3.20 3.17 1xafA1 HIS 71 HD2 -0.07 -0.19 0.09 -0.04 6.97 6.75 1xafA1 HIS 71 HE1 -0.02 0.08 -0.05 -0.04 7.75 7.71 1xafA1 GLY 72 H 0.01 -0.09 -0.36 -0.55 8.43 7.45 1xafA1 GLY 72 HA2 -0.06 0.25 0.74 -0.51 4.01 4.43 1xafA1 GLY 72 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.75 1xafA1 LYS 73 H -0.02 0.15 0.07 -0.55 8.42 8.06 1xafA1 LYS 73 HA -0.02 0.19 0.79 -0.75 4.32 4.53 1xafA1 LYS 73 HB2 -0.01 0.07 -0.11 -0.04 1.87 1.78 1xafA1 LYS 73 HB3 -0.04 0.03 -0.23 -0.04 1.79 1.51 1xafA1 LYS 73 HG2 -0.04 -0.10 -0.05 -0.04 1.46 1.23 1xafA1 LYS 73 HG3 -0.02 0.01 -0.19 -0.04 1.46 1.21 1xafA1 LYS 73 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.55 1xafA1 LYS 73 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1xafA1 LYS 73 HE2 -0.01 -0.08 -0.34 -0.04 2.99 2.52 1xafA1 LYS 73 HE3 -0.02 0.16 0.00 -0.04 2.99 3.09 1xafA1 ASP 74 H -0.00 -0.05 -0.00 -0.55 8.40 7.80 1xafA1 ASP 74 HA 0.00 0.19 0.50 -0.75 4.63 4.57 1xafA1 ASP 74 HB2 0.00 -0.10 0.14 -0.04 2.71 2.72 1xafA1 ASP 74 HB3 0.00 0.16 0.02 -0.04 2.70 2.85 1xafA1 VAL 75 H 0.01 0.26 0.16 -0.55 8.24 8.11 1xafA1 VAL 75 HA 0.04 0.15 0.80 -0.75 4.13 4.36 1xafA1 VAL 75 HB 0.00 0.01 -0.01 -0.04 2.12 2.08 1xafA1 VAL 75 HG13 0.06 -0.00 -0.39 -0.04 0.97 0.60 1xafA1 VAL 75 HG23 0.03 0.03 -0.28 -0.04 0.95 0.68 1xafA1 LEU 76 H 0.01 0.67 0.26 -0.55 8.37 8.77 1xafA1 LEU 76 HA -0.01 0.13 0.88 -0.75 4.35 4.59 1xafA1 LEU 76 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1xafA1 LEU 76 HB3 -0.08 0.02 0.18 -0.04 1.64 1.72 1xafA1 LEU 76 HG -0.24 0.05 -0.35 -0.04 1.64 1.06 1xafA1 LEU 76 HD13 -0.11 0.01 0.04 -0.04 0.93 0.84 1xafA1 LEU 76 HD23 -0.48 -0.02 -0.07 -0.04 0.89 0.29 1xafA1 LYS 77 H 0.03 0.19 0.11 -0.55 8.42 8.20 1xafA1 LYS 77 HA 0.17 0.13 0.80 -0.75 4.32 4.67 1xafA1 LYS 77 HB2 0.07 -0.03 0.17 -0.04 1.87 2.04 1xafA1 LYS 77 HB3 0.15 0.03 -0.01 -0.04 1.79 1.91 1xafA1 LYS 77 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.38 1xafA1 LYS 77 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1xafA1 LYS 77 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1xafA1 LYS 77 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1xafA1 LYS 77 HE2 -0.39 0.06 0.01 -0.04 2.99 2.64 1xafA1 LYS 77 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1xafA1 LEU 78 H 0.08 0.84 0.36 -0.55 8.37 9.10 1xafA1 LEU 78 HA 0.13 0.04 0.38 -0.75 4.35 4.14 1xafA1 LEU 78 HB2 0.02 -0.00 0.24 -0.04 1.64 1.86 1xafA1 LEU 78 HB3 0.09 -0.03 0.08 -0.04 1.64 1.74 1xafA1 LEU 78 HG -0.02 0.03 0.05 -0.04 1.64 1.66 1xafA1 LEU 78 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xafA1 LEU 78 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1xafA1 THR 79 H 0.34 0.44 0.22 -0.55 8.28 8.73 1xafA1 THR 79 HA 0.08 0.09 0.44 -0.75 4.39 4.25 1xafA1 THR 79 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1xafA1 THR 79 HG23 0.09 0.00 -0.09 -0.04 1.22 1.19 1xafA1 GLY 80 H 0.03 0.05 -0.15 -0.55 8.43 7.81 1xafA1 GLY 80 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.68 1xafA1 GLY 80 HA3 -0.13 0.15 0.60 -0.51 4.01 4.12 1xafA1 GLU 81 H -0.15 0.13 0.05 -0.55 8.60 8.09 1xafA1 GLU 81 HA -0.38 -0.00 -0.01 -0.75 4.29 3.14 1xafA1 GLU 81 HB2 -0.07 0.01 0.07 -0.04 2.09 2.06 1xafA1 GLU 81 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.87 1xafA1 GLU 81 HG2 0.08 0.01 0.02 -0.04 2.34 2.41 1xafA1 GLU 81 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 1xafA1 PRO 82 HA -0.09 0.10 0.88 -0.51 4.44 4.83 1xafA1 PRO 82 HB2 -0.10 0.01 0.14 -0.04 2.28 2.29 1xafA1 PRO 82 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1xafA1 PRO 82 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 1xafA1 PRO 82 HG3 -0.07 0.01 0.02 -0.04 2.03 1.95 1xafA1 PRO 82 HD2 -0.21 0.16 -0.30 -0.04 3.68 3.29 1xafA1 PRO 82 HD3 -0.14 -0.01 -0.06 -0.04 3.65 3.40 1xafA1 TYR 83 H 0.03 0.39 0.05 -0.55 8.29 8.21 1xafA1 TYR 83 HA 0.01 0.15 0.79 -0.75 4.56 4.76 1xafA1 TYR 83 HB2 0.02 -0.01 -0.04 -0.04 3.06 2.99 1xafA1 TYR 83 HB3 0.02 -0.02 -0.09 -0.04 2.98 2.85 1xafA1 TYR 83 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 1xafA1 TYR 83 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 1xafA1 ALA 84 H 0.11 0.18 0.09 -0.55 8.40 8.23 1xafA1 ALA 84 HA 0.05 0.07 0.43 -0.75 4.34 4.14 1xafA1 ALA 84 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1xafA1 SER 85 H 0.10 0.19 -0.21 -0.55 8.46 8.00 1xafA1 SER 85 HA 0.05 0.10 0.50 -0.75 4.49 4.39 1xafA1 SER 85 HB2 0.03 0.18 -0.05 -0.04 3.95 4.07 1xafA1 SER 85 HB3 0.03 -0.00 -0.06 -0.04 3.93 3.85 1xafA1 LYS 86 H 0.03 0.19 0.08 -0.55 8.42 8.16 1xafA1 LYS 86 HA -0.05 0.25 0.80 -0.75 4.32 4.56 1xafA1 LYS 86 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 1xafA1 LYS 86 HB3 0.01 -0.03 0.24 -0.04 1.79 1.97 1xafA1 LYS 86 HG2 -0.12 0.04 -0.04 -0.04 1.46 1.30 1xafA1 LYS 86 HG3 0.05 -0.05 -0.17 -0.04 1.46 1.25 1xafA1 LYS 86 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.67 1xafA1 LYS 86 HD3 0.06 0.28 0.03 -0.04 1.68 2.00 1xafA1 LYS 86 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1xafA1 LYS 86 HE3 0.17 -0.03 -0.05 -0.04 2.99 3.04 1xafA1 ARG 87 H 0.01 0.04 -0.22 -0.55 8.46 7.73 1xafA1 ARG 87 HA 0.00 0.30 0.67 -0.75 4.34 4.57 1xafA1 ARG 87 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1xafA1 ARG 87 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1xafA1 ARG 87 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 1xafA1 ARG 87 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 1xafA1 ARG 87 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1xafA1 ARG 87 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1xafA1 ALA 88 H 0.01 0.57 0.29 -0.55 8.40 8.73 1xafA1 ALA 88 HA 0.01 -0.03 0.62 -0.75 4.34 4.19 1xafA1 ALA 88 HB3 -0.00 0.07 -0.28 -0.04 1.41 1.15 1xafA1 ASP 89 H 0.03 0.63 0.25 -0.55 8.40 8.75 1xafA1 ASP 89 HA 0.07 0.19 1.07 -0.75 4.63 5.21 1xafA1 ASP 89 HB2 0.02 0.07 -0.08 -0.04 2.71 2.68 1xafA1 ASP 89 HB3 0.06 0.20 0.28 -0.04 2.70 3.19 1xafA1 ALA 90 H 0.05 0.33 0.29 -0.55 8.40 8.52 1xafA1 ALA 90 HA 0.10 0.22 0.77 -0.75 4.34 4.68 1xafA1 ALA 90 HB3 0.11 0.00 -0.02 -0.04 1.41 1.46 1xafA1 SER 91 H 0.11 0.56 0.38 -0.55 8.46 8.96 1xafA1 SER 91 HA 0.06 0.20 0.74 -0.75 4.49 4.74 1xafA1 SER 91 HB2 -0.01 0.06 0.20 -0.04 3.95 4.16 1xafA1 SER 91 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1xafA1 TYR 92 H 0.11 0.51 0.36 -0.55 8.29 8.72 1xafA1 TYR 92 HA -0.02 0.27 0.99 -0.75 4.56 5.03 1xafA1 TYR 92 HB2 -0.06 0.05 -0.11 -0.04 3.06 2.90 1xafA1 TYR 92 HB3 -0.05 -0.09 -0.02 -0.04 2.98 2.77 1xafA1 TYR 92 HD2 -0.36 -0.07 -0.16 -0.04 7.15 6.52 1xafA1 TYR 92 HE2 -0.69 -0.08 -0.16 -0.04 6.85 5.87 1xafA1 SER 93 H -0.51 0.61 0.26 -0.55 8.46 8.27 1xafA1 SER 93 HA -0.26 0.10 0.76 -0.75 4.49 4.33 1xafA1 SER 93 HB2 -0.07 0.07 0.05 -0.04 3.95 3.96 1xafA1 SER 93 HB3 -0.10 0.01 0.00 -0.04 3.93 3.80 1xafA1 ASN 94 H -0.20 0.19 0.13 -0.55 8.53 8.10 1xafA1 ASN 94 HA -0.20 0.24 0.68 -0.75 4.76 4.72 1xafA1 ASN 94 HB2 -0.06 0.10 0.31 -0.04 2.88 3.19 1xafA1 ASN 94 HB3 -0.16 -0.04 0.15 -0.04 2.79 2.69 1xafA1 ASN 94 HD21 0.07 -0.01 0.00 -0.04 7.03 7.06 1xafA1 ASN 94 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 1xafA1 THR 95 H -0.08 0.04 -0.01 -0.55 8.28 7.68 1xafA1 THR 95 HA -0.02 0.25 0.86 -0.75 4.39 4.72 1xafA1 THR 95 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 1xafA1 THR 95 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 1xafA1 PRO 96 HA 0.04 0.02 0.37 -0.51 4.44 4.36 1xafA1 PRO 96 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 1xafA1 PRO 96 HB3 0.03 0.04 -0.01 -0.04 2.02 2.04 1xafA1 PRO 96 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 1xafA1 PRO 96 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1xafA1 PRO 96 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 1xafA1 PRO 96 HD3 -0.01 0.33 0.31 -0.04 3.65 4.24 1xafA1 GLY 97 H 0.10 0.55 0.30 -0.55 8.43 8.83 1xafA1 GLY 97 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1xafA1 GLY 97 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 1xafA1 THR 98 H 0.02 0.46 -0.16 -0.55 8.28 8.05 1xafA1 THR 98 HA -0.05 0.08 0.63 -0.75 4.39 4.30 1xafA1 THR 98 HB -0.00 -0.03 0.15 -0.04 4.32 4.39 1xafA1 THR 98 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1xafA1 VAL 99 H -0.11 0.21 0.04 -0.55 8.24 7.83 1xafA1 VAL 99 HA 0.13 0.23 0.81 -0.75 4.13 4.55 1xafA1 VAL 99 HB -0.28 -0.03 -0.13 -0.04 2.12 1.64 1xafA1 VAL 99 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.58 1xafA1 VAL 99 HG23 -0.53 0.05 -0.22 -0.04 0.95 0.21 1xafA1 CYS 100 H 0.13 0.57 0.31 -0.55 8.50 8.96 1xafA1 CYS 100 HA -0.02 0.07 0.70 -0.75 4.58 4.57 1xafA1 CYS 100 HB2 0.12 0.05 0.06 -0.04 2.97 3.15 1xafA1 CYS 100 HB3 0.08 -0.05 -0.07 -0.04 2.97 2.88 1xafA1 ALA 101 H -0.08 0.27 0.16 -0.55 8.40 8.20 1xafA1 ALA 101 HA -0.19 0.40 1.06 -0.75 4.34 4.86 1xafA1 ALA 101 HB3 -0.55 0.00 -0.20 -0.04 1.41 0.62 1xafA1 VAL 102 H -0.14 0.70 0.24 -0.55 8.24 8.49 1xafA1 VAL 102 HA 0.10 0.19 0.65 -0.75 4.13 4.31 1xafA1 VAL 102 HB 0.10 -0.03 -0.02 -0.04 2.12 2.12 1xafA1 VAL 102 HG13 0.08 -0.04 -0.46 -0.04 0.97 0.51 1xafA1 VAL 102 HG23 0.06 0.05 -0.10 -0.04 0.95 0.91 1xafA1 THR 104 HA 0.02 -0.15 0.21 -0.75 4.39 3.72 1xafA1 THR 104 HB 0.07 -0.14 0.01 -0.04 4.32 4.22 1xafA1 THR 104 HG23 0.13 -0.01 -0.38 -0.04 1.22 0.91 1xafA1 ALA 105 H 0.08 -0.09 -0.02 -0.55 8.40 7.82 1xafA1 ALA 105 HA 0.15 0.25 0.21 -0.75 4.34 4.19 1xafA1 ALA 105 HB3 0.17 0.02 0.05 -0.04 1.41 1.60 1xafA1 ASP 106 H 0.03 0.39 0.05 -0.55 8.40 8.32 1xafA1 ASP 106 HA -0.02 -0.04 0.29 -0.75 4.63 4.11 1xafA1 ASP 106 HB2 0.10 0.07 0.20 -0.04 2.71 3.04 1xafA1 ASP 106 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.67 1xafA1 CYS 107 H 0.05 0.02 0.03 -0.55 8.50 8.06 1xafA1 CYS 107 HA -0.11 0.05 0.60 -0.75 4.58 4.37 1xafA1 CYS 107 HB2 0.18 0.03 -0.06 -0.04 2.97 3.08 1xafA1 CYS 107 HB3 -0.15 0.07 -0.32 -0.04 2.97 2.53 1xafA1 LEU 108 H -0.13 0.32 0.15 -0.55 8.37 8.16 1xafA1 LEU 108 HA -0.14 0.19 0.43 -0.75 4.35 4.08 1xafA1 LEU 108 HB2 -0.20 -0.07 0.09 -0.04 1.64 1.41 1xafA1 LEU 108 HB3 -0.10 0.08 0.21 -0.04 1.64 1.79 1xafA1 LEU 108 HG -0.09 0.01 -0.48 -0.04 1.64 1.05 1xafA1 LEU 108 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 1xafA1 LEU 108 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.68 1xafA1 PRO 109 HA 0.02 0.32 0.91 -0.51 4.44 5.17 1xafA1 PRO 109 HB2 0.03 -0.02 0.00 -0.04 2.28 2.25 1xafA1 PRO 109 HB3 0.05 0.06 0.05 -0.04 2.02 2.14 1xafA1 PRO 109 HG2 -0.06 -0.00 -0.00 -0.04 2.03 1.92 1xafA1 PRO 109 HG3 -0.01 0.10 -0.03 -0.04 2.03 2.05 1xafA1 PRO 109 HD2 -0.16 -0.05 -0.02 -0.04 3.68 3.41 1xafA1 PRO 109 HD3 -0.10 0.33 0.06 -0.04 3.65 3.89 1xafA1 VAL 110 H 0.01 0.54 0.31 -0.55 8.24 8.56 1xafA1 VAL 110 HA -0.15 0.39 0.95 -0.75 4.13 4.57 1xafA1 VAL 110 HB -0.11 -0.07 -0.02 -0.04 2.12 1.88 1xafA1 VAL 110 HG13 -0.52 0.03 -0.19 -0.04 0.97 0.26 1xafA1 VAL 110 HG23 -0.06 -0.00 -0.26 -0.04 0.95 0.58 1xafA1 LEU 111 H -0.03 0.49 0.27 -0.55 8.37 8.56 1xafA1 LEU 111 HA 0.15 0.27 1.06 -0.75 4.35 5.08 1xafA1 LEU 111 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 1xafA1 LEU 111 HB3 0.21 0.08 0.01 -0.04 1.64 1.91 1xafA1 LEU 111 HG 0.30 -0.07 -0.20 -0.04 1.64 1.62 1xafA1 LEU 111 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.74 1xafA1 LEU 111 HD23 0.14 -0.01 -0.26 -0.04 0.89 0.73 1xafA1 PHE 112 H 0.44 0.71 0.39 -0.55 8.34 9.32 1xafA1 PHE 112 HA 0.37 0.37 1.01 -0.75 4.62 5.62 1xafA1 PHE 112 HB2 0.43 -0.09 -0.01 -0.04 3.15 3.45 1xafA1 PHE 112 HB3 0.14 0.03 -0.13 -0.04 3.06 3.06 1xafA1 PHE 112 HD2 0.12 0.08 -0.25 -0.04 7.28 7.20 1xafA1 PHE 112 HE2 0.07 -0.03 -0.21 -0.04 7.38 7.17 1xafA1 PHE 112 HZ 0.06 -0.07 -0.18 -0.04 7.32 7.09 1xafA1 CYS 113 H 0.29 0.59 0.34 -0.55 8.50 9.17 1xafA1 CYS 113 HA 0.39 0.23 0.44 -0.75 4.58 4.89 1xafA1 CYS 113 HB2 -0.02 -0.01 0.22 -0.04 2.97 3.13 1xafA1 CYS 113 HB3 0.09 0.05 0.11 -0.04 2.97 3.18 1xafA1 ASN 114 H 0.14 0.22 0.30 -0.55 8.53 8.65 1xafA1 ASN 114 HA 0.02 0.45 1.20 -0.75 4.76 5.67 1xafA1 ASN 114 HB2 0.08 0.01 0.14 -0.04 2.88 3.07 1xafA1 ASN 114 HB3 0.23 0.05 0.00 -0.04 2.79 3.03 1xafA1 ASN 114 HD21 0.06 0.01 -0.01 -0.04 7.03 7.06 1xafA1 ASN 114 HD22 0.10 0.07 0.02 -0.04 7.74 7.88 1xafA1 ARG 115 H -0.02 0.59 0.34 -0.55 8.46 8.82 1xafA1 ARG 115 HA -0.11 0.14 0.45 -0.75 4.34 4.07 1xafA1 ARG 115 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.87 1xafA1 ARG 115 HB3 -0.05 0.02 0.12 -0.04 1.80 1.85 1xafA1 ARG 115 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 1xafA1 ARG 115 HG3 -0.01 0.05 0.25 -0.04 1.67 1.92 1xafA1 ARG 115 HD2 0.01 0.08 0.06 -0.04 3.22 3.32 1xafA1 ARG 115 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.16 1xafA1 ALA 116 H -0.01 -0.01 -0.19 -0.55 8.40 7.66 1xafA1 ALA 116 HA -0.03 0.13 0.54 -0.75 4.34 4.22 1xafA1 ALA 116 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1xafA1 GLY 117 H -0.03 0.26 -0.27 -0.55 8.43 7.85 1xafA1 GLY 117 HA2 -0.06 0.03 0.26 -0.51 4.01 3.72 1xafA1 GLY 117 HA3 -0.06 0.33 0.38 -0.51 4.01 4.14 1xafA1 THR 118 H 0.01 -0.11 0.02 -0.55 8.28 7.65 1xafA1 THR 118 HA -0.02 0.31 0.95 -0.75 4.39 4.87 1xafA1 THR 118 HB -0.00 0.02 0.10 -0.04 4.32 4.41 1xafA1 THR 118 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.02 1xafA1 GLU 119 H 0.03 0.00 0.15 -0.55 8.60 8.24 1xafA1 GLU 119 HA -0.22 0.31 0.93 -0.75 4.29 4.55 1xafA1 GLU 119 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.98 1xafA1 GLU 119 HB3 -0.38 0.11 0.06 -0.04 1.99 1.73 1xafA1 GLU 119 HG2 0.01 0.20 -0.25 -0.04 2.34 2.26 1xafA1 GLU 119 HG3 0.09 -0.19 -0.18 -0.04 2.34 2.01 1xafA1 VAL 120 H -0.33 0.68 0.35 -0.55 8.24 8.39 1xafA1 VAL 120 HA 0.24 0.30 0.91 -0.75 4.13 4.83 1xafA1 VAL 120 HB 0.14 0.04 0.09 -0.04 2.12 2.35 1xafA1 VAL 120 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1xafA1 VAL 120 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 1xafA1 ALA 121 H 0.37 0.55 0.35 -0.55 8.40 9.13 1xafA1 ALA 121 HA 0.18 0.14 0.62 -0.75 4.34 4.53 1xafA1 ALA 121 HB3 0.51 0.01 -0.02 -0.04 1.41 1.87 1xafA1 ALA 122 H 0.21 0.49 0.33 -0.55 8.40 8.88 1xafA1 ALA 122 HA 0.19 0.28 0.93 -0.75 4.34 5.00 1xafA1 ALA 122 HB3 0.10 -0.01 -0.20 -0.04 1.41 1.27 1xafA1 VAL 123 H 0.13 0.55 0.31 -0.55 8.24 8.68 1xafA1 VAL 123 HA 0.14 0.17 1.08 -0.75 4.13 4.76 1xafA1 VAL 123 HB 0.13 -0.08 0.03 -0.04 2.12 2.17 1xafA1 VAL 123 HG13 0.09 -0.02 -0.35 -0.04 0.97 0.65 1xafA1 VAL 123 HG23 0.40 0.02 -0.25 -0.04 0.95 1.07 1xafA1 HIS 124 H 0.13 0.89 0.35 -0.55 8.41 9.23 1xafA1 HIS 124 HA -0.02 0.16 0.79 -0.75 4.63 4.80 1xafA1 HIS 124 HB2 -0.03 -0.00 0.11 -0.04 3.26 3.31 1xafA1 HIS 124 HB3 -0.05 0.11 0.29 -0.04 3.20 3.51 1xafA1 HIS 124 HD2 -0.08 0.06 -0.12 -0.04 6.97 6.78 1xafA1 HIS 124 HE1 -1.58 -0.06 0.00 -0.04 7.75 6.06 1xafA1 ALA 125 H -0.11 1.00 0.07 -0.55 8.40 8.81 1xafA1 ALA 125 HA -0.16 0.15 0.82 -0.75 4.34 4.39 1xafA1 ALA 125 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.35 1xafA1 GLY 126 H -0.53 0.27 -0.03 -0.55 8.43 7.59 1xafA1 GLY 126 HA2 -0.03 0.06 0.69 -0.51 4.01 4.23 1xafA1 GLY 126 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 1xafA1 TRP 127 H 0.37 0.17 0.15 -0.55 7.97 8.11 1xafA1 TRP 127 HA 0.30 0.13 0.36 -0.75 4.62 4.65 1xafA1 TRP 127 HB2 0.56 0.07 0.04 -0.04 3.23 3.85 1xafA1 TRP 127 HB3 0.48 0.02 0.12 -0.04 3.23 3.81 1xafA1 TRP 127 HD1 0.27 -0.00 0.07 -0.04 7.22 7.52 1xafA1 TRP 127 HE1 0.12 0.05 0.02 -0.04 10.20 10.35 1xafA1 TRP 127 HE3 0.18 0.01 -0.26 -0.04 7.59 7.48 1xafA1 TRP 127 HZ2 0.06 0.02 -0.02 -0.04 7.44 7.45 1xafA1 TRP 127 HZ3 -0.05 0.08 -0.06 -0.04 7.13 7.06 1xafA1 TRP 127 HH2 0.02 0.04 -0.07 -0.04 7.19 7.13 1xafA1 ARG 128 H -0.85 0.07 -0.16 -0.55 8.46 6.96 1xafA1 ARG 128 HA -0.88 0.11 0.38 -0.75 4.34 3.20 1xafA1 ARG 128 HB2 -0.60 0.01 0.13 -0.04 1.90 1.41 1xafA1 ARG 128 HB3 -0.48 0.10 0.00 -0.04 1.80 1.38 1xafA1 ARG 128 HG2 -1.73 0.02 0.01 -0.04 1.67 -0.07 1xafA1 ARG 128 HG3 -2.00 -0.08 0.04 -0.04 1.67 -0.42 1xafA1 ARG 128 HD2 -0.36 0.02 0.02 -0.04 3.22 2.86 1xafA1 ARG 128 HD3 -0.34 0.05 0.01 -0.04 3.22 2.89 1xafA1 GLY 129 H -0.19 0.04 -0.27 -0.55 8.43 7.46 1xafA1 GLY 129 HA2 -0.10 0.04 0.15 -0.51 4.01 3.59 1xafA1 GLY 129 HA3 -0.10 0.20 0.15 -0.51 4.01 3.75 1xafA1 LEU 130 H 0.02 0.61 -0.17 -0.55 8.37 8.28 1xafA1 LEU 130 HA 0.08 -0.09 0.41 -0.75 4.35 3.99 1xafA1 LEU 130 HB2 0.13 0.04 -0.04 -0.04 1.64 1.73 1xafA1 LEU 130 HB3 0.38 0.05 0.05 -0.04 1.64 2.07 1xafA1 LEU 130 HG 0.37 0.05 -0.22 -0.04 1.64 1.80 1xafA1 LEU 130 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.94 1xafA1 LEU 130 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.91 1xafA1 CYS 131 H -0.01 0.54 -0.27 -0.55 8.50 8.21 1xafA1 CYS 131 HA -0.30 0.04 0.36 -0.75 4.58 3.93 1xafA1 CYS 131 HB2 -0.92 0.00 0.08 -0.04 2.97 2.09 1xafA1 CYS 131 HB3 -0.29 0.04 0.10 -0.04 2.97 2.78 1xafA1 ALA 132 H -0.13 0.50 -0.11 -0.55 8.40 8.12 1xafA1 ALA 132 HA -0.07 0.10 0.42 -0.75 4.34 4.04 1xafA1 ALA 132 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.31 1xafA1 GLY 133 H -0.01 0.25 -0.69 -0.55 8.43 7.43 1xafA1 GLY 133 HA2 0.02 -0.00 0.21 -0.51 4.01 3.74 1xafA1 GLY 133 HA3 0.00 0.15 0.41 -0.51 4.01 4.07 1xafA1 VAL 134 H 0.01 0.53 0.08 -0.55 8.24 8.31 1xafA1 VAL 134 HA 0.02 0.20 0.40 -0.75 4.13 4.00 1xafA1 VAL 134 HB -0.01 0.03 0.00 -0.04 2.12 2.10 1xafA1 VAL 134 HG13 0.03 0.01 -0.30 -0.04 0.97 0.66 1xafA1 VAL 134 HG23 0.03 0.04 -0.19 -0.04 0.95 0.80 1xafA1 LEU 135 H 0.07 0.12 -0.18 -0.55 8.37 7.83 1xafA1 LEU 135 HA 0.18 0.09 0.26 -0.75 4.35 4.13 1xafA1 LEU 135 HB2 0.11 -0.01 0.01 -0.04 1.64 1.71 1xafA1 LEU 135 HB3 0.22 0.08 -0.14 -0.04 1.64 1.75 1xafA1 LEU 135 HG 0.11 -0.07 -0.05 -0.04 1.64 1.60 1xafA1 LEU 135 HD13 0.11 0.02 -0.04 -0.04 0.93 0.98 1xafA1 LEU 135 HD23 0.25 0.01 -0.17 -0.04 0.89 0.94 1xafA1 GLU 136 H 0.05 0.08 -0.18 -0.55 8.60 8.00 1xafA1 GLU 136 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1xafA1 GLU 136 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 1xafA1 GLU 136 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1xafA1 GLU 136 HG2 0.02 0.06 -0.01 -0.04 2.34 2.38 1xafA1 GLU 136 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 1xafA1 GLU 137 H 0.01 0.49 -0.31 -0.55 8.60 8.25 1xafA1 GLU 137 HA -0.01 0.03 0.41 -0.75 4.29 3.96 1xafA1 GLU 137 HB2 0.00 0.15 0.10 -0.04 2.09 2.30 1xafA1 GLU 137 HB3 0.01 0.08 0.07 -0.04 1.99 2.12 1xafA1 GLU 137 HG2 -0.00 0.07 0.01 -0.04 2.34 2.37 1xafA1 GLU 137 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1xafA1 THR 138 H 0.02 0.55 -0.18 -0.55 8.28 8.12 1xafA1 THR 138 HA 0.03 -0.01 0.36 -0.75 4.39 4.02 1xafA1 THR 138 HB -0.03 0.08 0.03 -0.04 4.32 4.35 1xafA1 THR 138 HG23 0.22 -0.03 -0.19 -0.04 1.22 1.18 1xafA1 VAL 139 H -0.13 0.59 -0.20 -0.55 8.24 7.95 1xafA1 VAL 139 HA -0.31 -0.02 0.25 -0.75 4.13 3.30 1xafA1 VAL 139 HB -0.11 0.07 0.10 -0.04 2.12 2.14 1xafA1 VAL 139 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 1xafA1 VAL 139 HG23 -0.40 0.01 -0.10 -0.04 0.95 0.42 1xafA1 SER 140 H -0.04 0.49 -0.23 -0.55 8.46 8.14 1xafA1 SER 140 HA -0.01 0.07 0.39 -0.75 4.49 4.18 1xafA1 SER 140 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1xafA1 SER 140 HB3 -0.02 0.04 0.10 -0.04 3.93 4.00 1xafA1 CYS 141 H -0.02 0.35 -0.65 -0.55 8.50 7.63 1xafA1 CYS 141 HA -0.24 0.04 0.63 -0.75 4.58 4.25 1xafA1 CYS 141 HB2 -0.23 0.26 0.03 -0.04 2.97 2.98 1xafA1 CYS 141 HB3 -1.01 -0.15 -0.06 -0.04 2.97 1.72 1xafA1 PHE 142 H 0.24 0.48 -0.21 -0.55 8.34 8.30 1xafA1 PHE 142 HA 0.05 -0.07 0.42 -0.75 4.62 4.27 1xafA1 PHE 142 HB2 -0.05 0.36 0.10 -0.04 3.15 3.52 1xafA1 PHE 142 HB3 0.03 -0.17 -0.10 -0.04 3.06 2.78 1xafA1 PHE 142 HD2 0.00 0.07 -0.07 -0.04 7.28 7.24 1xafA1 PHE 142 HE2 0.05 -0.02 -0.32 -0.04 7.38 7.05 1xafA1 PHE 142 HZ 0.24 -0.04 -0.53 -0.04 7.32 6.95 1xafA1 ALA 143 H 0.11 0.04 0.14 -0.55 8.40 8.15 1xafA1 ALA 143 HA 0.04 0.17 0.64 -0.75 4.34 4.44 1xafA1 ALA 143 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1xafA1 ASP 144 H 0.21 -0.05 -0.12 -0.55 8.40 7.90 1xafA1 ASP 144 HA 0.07 0.06 0.36 -0.75 4.63 4.36 1xafA1 ASP 144 HB2 0.18 -0.07 0.04 -0.04 2.71 2.82 1xafA1 ASP 144 HB3 0.12 0.10 -0.15 -0.04 2.70 2.73 1xafA1 LYS 145 H 0.03 0.02 0.13 -0.55 8.42 8.05 1xafA1 LYS 145 HA 0.01 0.33 0.70 -0.75 4.32 4.61 1xafA1 LYS 145 HB2 0.01 -0.08 0.15 -0.04 1.87 1.91 1xafA1 LYS 145 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 1xafA1 LYS 145 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 1xafA1 LYS 145 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1xafA1 LYS 145 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1xafA1 LYS 145 HD3 0.01 0.15 0.03 -0.04 1.68 1.82 1xafA1 LYS 145 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1xafA1 LYS 145 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 1xafA1 PRO 146 HA -0.08 0.05 0.23 -0.51 4.44 4.13 1xafA1 PRO 146 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.24 1xafA1 PRO 146 HB3 -0.03 -0.02 -0.26 -0.04 2.02 1.67 1xafA1 PRO 146 HG2 -0.02 0.19 0.13 -0.04 2.03 2.29 1xafA1 PRO 146 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1xafA1 PRO 146 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1xafA1 PRO 146 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 1xafA1 GLU 147 H -0.00 0.03 -0.40 -0.55 8.60 7.68 1xafA1 GLU 147 HA 0.01 0.15 0.46 -0.75 4.29 4.15 1xafA1 GLU 147 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 1xafA1 GLU 147 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1xafA1 GLU 147 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1xafA1 GLU 147 HG3 0.01 0.02 0.14 -0.04 2.34 2.47 1xafA1 ASN 148 H -0.00 0.49 -0.20 -0.55 8.53 8.27 1xafA1 ASN 148 HA 0.01 0.13 0.70 -0.75 4.76 4.84 1xafA1 ASN 148 HB2 0.02 0.14 0.12 -0.04 2.88 3.11 1xafA1 ASN 148 HB3 0.01 -0.21 0.22 -0.04 2.79 2.77 1xafA1 ASN 148 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1xafA1 ASN 148 HD22 0.02 -0.06 0.07 -0.04 7.74 7.73 1xafA1 ILE 149 H -0.02 0.50 -0.40 -0.55 8.25 7.79 1xafA1 ILE 149 HA -0.04 0.13 0.87 -0.75 4.18 4.38 1xafA1 ILE 149 HB -0.09 0.13 0.11 -0.04 1.89 2.00 1xafA1 ILE 149 HG12 -0.39 -0.07 -0.24 -0.04 1.49 0.75 1xafA1 ILE 149 HG13 -0.13 0.01 -0.36 -0.04 1.21 0.69 1xafA1 ILE 149 HG23 -0.17 -0.02 -0.21 -0.04 0.93 0.49 1xafA1 ILE 149 HD13 -0.46 0.01 -0.19 -0.04 0.88 0.20 1xafA1 LEU 150 H 0.05 0.80 0.43 -0.55 8.37 9.10 1xafA1 LEU 150 HA 0.27 0.24 0.93 -0.75 4.35 5.03 1xafA1 LEU 150 HB2 -0.22 -0.07 -0.00 -0.04 1.64 1.31 1xafA1 LEU 150 HB3 0.25 -0.02 -0.08 -0.04 1.64 1.74 1xafA1 LEU 150 HG -0.05 -0.03 -0.16 -0.04 1.64 1.36 1xafA1 LEU 150 HD13 -0.49 -0.01 -0.19 -0.04 0.93 0.20 1xafA1 LEU 150 HD23 0.19 -0.00 -0.05 -0.04 0.89 0.98 1xafA1 ALA 151 H 0.47 0.62 0.30 -0.55 8.40 9.25 1xafA1 ALA 151 HA 0.18 0.29 0.97 -0.75 4.34 5.04 1xafA1 ALA 151 HB3 0.09 -0.02 -0.12 -0.04 1.41 1.32 1xafA1 TRP 152 H 0.05 0.69 0.28 -0.55 7.97 8.45 1xafA1 TRP 152 HA -0.06 0.19 0.98 -0.75 4.62 4.97 1xafA1 TRP 152 HB2 -1.31 0.01 -0.19 -0.04 3.23 1.70 1xafA1 TRP 152 HB3 -0.85 -0.03 0.04 -0.04 3.23 2.35 1xafA1 TRP 152 HD1 -0.22 0.02 -0.29 -0.04 7.22 6.68 1xafA1 TRP 152 HE1 -0.17 -0.08 -0.01 -0.04 10.20 9.90 1xafA1 TRP 152 HE3 -0.31 -0.07 -0.21 -0.04 7.59 6.96 1xafA1 TRP 152 HZ2 -0.09 -0.03 -0.11 -0.04 7.44 7.17 1xafA1 TRP 152 HZ3 -0.09 0.02 -0.11 -0.04 7.13 6.90 1xafA1 TRP 152 HH2 -0.04 0.04 -0.06 -0.04 7.19 7.09 1xafA1 LEU 153 H -0.51 0.79 0.28 -0.55 8.37 8.38 1xafA1 LEU 153 HA -0.36 0.16 0.82 -0.75 4.35 4.21 1xafA1 LEU 153 HB2 -0.40 -0.10 0.08 -0.04 1.64 1.18 1xafA1 LEU 153 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.58 1xafA1 LEU 153 HG -0.16 0.11 -0.09 -0.04 1.64 1.46 1xafA1 LEU 153 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1xafA1 LEU 153 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1xafA1 GLY 154 H -0.47 0.88 0.33 -0.55 8.43 8.63 1xafA1 GLY 154 HA2 -1.74 0.04 0.40 -0.51 4.01 2.20 1xafA1 GLY 154 HA3 -0.45 0.08 0.30 -0.51 4.01 3.43 1xafA1 PRO 155 HA -0.23 -0.09 0.46 -0.51 4.44 4.07 1xafA1 PRO 155 HB2 -0.77 0.08 0.04 -0.04 2.28 1.59 1xafA1 PRO 155 HB3 -1.11 -0.07 -0.02 -0.04 2.02 0.78 1xafA1 PRO 155 HG2 0.10 0.18 0.02 -0.04 2.03 2.29 1xafA1 PRO 155 HG3 0.01 -0.03 0.02 -0.04 2.03 1.99 1xafA1 PRO 155 HD2 -0.03 0.19 0.16 -0.04 3.68 3.96 1xafA1 PRO 155 HD3 -0.02 0.10 0.18 -0.04 3.65 3.87 1xafA1 ALA 156 H -0.01 0.19 0.13 -0.55 8.40 8.16 1xafA1 ALA 156 HA -0.15 0.17 0.53 -0.75 4.34 4.14 1xafA1 ALA 156 HB3 -0.32 0.02 -0.11 -0.04 1.41 0.96 1xafA1 ILE 157 H -0.21 0.66 0.28 -0.55 8.25 8.43 1xafA1 ILE 157 HA -0.03 -0.22 0.80 -0.75 4.18 3.98 1xafA1 ILE 157 HB -0.06 -0.05 0.19 -0.04 1.89 1.92 1xafA1 ILE 157 HG12 -0.05 0.08 -0.18 -0.04 1.49 1.30 1xafA1 ILE 157 HG13 0.01 -0.16 0.08 -0.04 1.21 1.09 1xafA1 ILE 157 HG23 -0.54 0.08 0.11 -0.04 0.93 0.54 1xafA1 ILE 157 HD13 0.03 0.03 -0.07 -0.04 0.88 0.84 1xafA1 GLY 158 H 0.00 -0.07 0.27 -0.55 8.43 8.09 1xafA1 GLY 158 HA2 -0.01 0.20 0.49 -0.51 4.01 4.17 1xafA1 GLY 158 HA3 0.06 0.08 0.42 -0.51 4.01 4.06 1xafA1 PRO 159 HA -0.05 0.40 0.31 -0.51 4.44 4.58 1xafA1 PRO 159 HB2 -0.04 0.11 -0.08 -0.04 2.28 2.23 1xafA1 PRO 159 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.98 1xafA1 PRO 159 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 1xafA1 PRO 159 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1xafA1 PRO 159 HD2 0.09 0.13 0.24 -0.04 3.68 4.10 1xafA1 PRO 159 HD3 0.11 0.08 0.25 -0.04 3.65 4.05 1xafA1 ARG 160 H -0.02 0.03 -0.32 -0.55 8.46 7.60 1xafA1 ARG 160 HA -0.09 0.24 0.75 -0.75 4.34 4.49 1xafA1 ARG 160 HB2 -0.02 -0.06 -0.02 -0.04 1.90 1.75 1xafA1 ARG 160 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 1xafA1 ARG 160 HG2 -0.02 0.06 -0.02 -0.04 1.67 1.65 1xafA1 ARG 160 HG3 -0.02 -0.07 -0.12 -0.04 1.67 1.42 1xafA1 ARG 160 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1xafA1 ARG 160 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1xafA1 ALA 161 H -0.08 0.33 -0.19 -0.55 8.40 7.91 1xafA1 ALA 161 HA -0.31 0.27 0.91 -0.75 4.34 4.46 1xafA1 ALA 161 HB3 -0.41 -0.04 -0.01 -0.04 1.41 0.91 1xafA1 PHE 162 H 0.03 0.43 0.10 -0.55 8.34 8.35 1xafA1 PHE 162 HA -0.12 0.03 0.53 -0.75 4.62 4.31 1xafA1 PHE 162 HB2 -0.14 -0.00 0.00 -0.04 3.15 2.98 1xafA1 PHE 162 HB3 -0.17 0.25 0.27 -0.04 3.06 3.37 1xafA1 PHE 162 HD2 -0.13 0.05 -0.03 -0.04 7.28 7.13 1xafA1 PHE 162 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1xafA1 PHE 162 HZ 0.10 -0.10 -0.01 -0.04 7.32 7.27 1xafA1 GLU 163 H 0.02 0.29 0.30 -0.55 8.60 8.66 1xafA1 GLU 163 HA -0.17 0.37 0.96 -0.75 4.29 4.71 1xafA1 GLU 163 HB2 -0.12 0.04 -0.00 -0.04 2.09 1.97 1xafA1 GLU 163 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 1xafA1 GLU 163 HG2 -0.04 -0.02 -0.07 -0.04 2.34 2.17 1xafA1 GLU 163 HG3 -0.05 0.07 -0.05 -0.04 2.34 2.27 1xafA1 VAL 164 H -0.14 0.60 0.38 -0.55 8.24 8.53 1xafA1 VAL 164 HA -0.21 0.16 0.90 -0.75 4.13 4.23 1xafA1 VAL 164 HB -0.43 -0.10 0.10 -0.04 2.12 1.65 1xafA1 VAL 164 HG13 -0.97 0.01 -0.25 -0.04 0.97 -0.28 1xafA1 VAL 164 HG23 -0.10 0.03 -0.19 -0.04 0.95 0.65 1xafA1 GLY 165 H -0.18 0.10 0.18 -0.55 8.43 7.98 1xafA1 GLY 165 HA2 -0.01 0.24 0.75 -0.51 4.01 4.49 1xafA1 GLY 165 HA3 -0.05 0.03 0.39 -0.51 4.01 3.88 1xafA1 ALA 166 H 0.05 0.32 0.19 -0.55 8.40 8.41 1xafA1 ALA 166 HA 0.02 0.09 0.39 -0.75 4.34 4.08 1xafA1 ALA 166 HB3 0.05 0.05 0.06 -0.04 1.41 1.53 1xafA1 GLU 167 H -0.06 0.07 -0.29 -0.55 8.60 7.78 1xafA1 GLU 167 HA -0.06 0.12 0.37 -0.75 4.29 3.95 1xafA1 GLU 167 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1xafA1 GLU 167 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.87 1xafA1 GLU 167 HG2 0.05 0.03 -0.03 -0.04 2.34 2.35 1xafA1 GLU 167 HG3 0.07 0.01 -0.16 -0.04 2.34 2.21 1xafA1 VAL 168 H -0.24 0.36 -0.28 -0.55 8.24 7.53 1xafA1 VAL 168 HA -0.32 0.08 0.42 -0.75 4.13 3.56 1xafA1 VAL 168 HB -0.39 0.08 0.05 -0.04 2.12 1.82 1xafA1 VAL 168 HG13 -0.44 0.01 -0.14 -0.04 0.97 0.36 1xafA1 VAL 168 HG23 -1.06 -0.02 0.03 -0.04 0.95 -0.14 1xafA1 ARG 169 H -0.44 0.23 -0.13 -0.55 8.46 7.56 1xafA1 ARG 169 HA -1.55 0.03 0.36 -0.75 4.34 2.42 1xafA1 ARG 169 HB2 -1.32 -0.05 -0.03 -0.04 1.90 0.45 1xafA1 ARG 169 HB3 -0.75 0.11 0.05 -0.04 1.80 1.17 1xafA1 ARG 169 HG2 -0.65 0.05 -0.31 -0.04 1.67 0.72 1xafA1 ARG 169 HG3 -1.34 -0.00 -0.10 -0.04 1.67 0.19 1xafA1 ARG 169 HD2 -1.30 -0.03 -0.13 -0.04 3.22 1.72 1xafA1 ARG 169 HD3 -1.46 -0.03 -0.11 -0.04 3.22 1.58 1xafA1 GLU 170 H -0.26 0.44 -0.27 -0.55 8.60 7.97 1xafA1 GLU 170 HA -0.15 0.02 0.31 -0.75 4.29 3.71 1xafA1 GLU 170 HB2 -0.09 -0.02 0.12 -0.04 2.09 2.06 1xafA1 GLU 170 HB3 -0.06 0.01 -0.09 -0.04 1.99 1.81 1xafA1 GLU 170 HG2 -0.08 -0.00 -0.02 -0.04 2.34 2.20 1xafA1 GLU 170 HG3 -0.14 0.04 -0.03 -0.04 2.34 2.18 1xafA1 ALA 171 H -0.04 0.43 -0.18 -0.55 8.40 8.06 1xafA1 ALA 171 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1xafA1 ALA 171 HB3 0.07 -0.01 0.08 -0.04 1.41 1.52 1xafA1 PHE 172 H 0.20 0.44 -0.17 -0.55 8.34 8.26 1xafA1 PHE 172 HA 0.09 0.03 0.31 -0.75 4.62 4.29 1xafA1 PHE 172 HB2 0.05 0.13 0.08 -0.04 3.15 3.37 1xafA1 PHE 172 HB3 0.17 -0.06 0.10 -0.04 3.06 3.22 1xafA1 PHE 172 HD2 0.15 0.19 -0.02 -0.04 7.28 7.55 1xafA1 PHE 172 HE2 0.30 -0.07 -0.14 -0.04 7.38 7.43 1xafA1 PHE 172 HZ 0.36 -0.07 0.03 -0.04 7.32 7.60 1xafA1 ALA 174 HA -0.01 -0.13 0.25 -0.75 4.34 3.70 1xafA1 ALA 174 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1xafA1 VAL 175 H 0.02 0.41 -1.10 -0.55 8.24 7.02 1xafA1 VAL 175 HA 0.01 0.05 0.74 -0.75 4.13 4.18 1xafA1 VAL 175 HB 0.05 0.08 0.19 -0.04 2.12 2.40 1xafA1 VAL 175 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.91 1xafA1 VAL 175 HG23 -0.04 0.07 -0.02 -0.04 0.95 0.92 1xafA1 ASP 176 H 0.07 0.63 0.32 -0.55 8.40 8.88 1xafA1 ASP 176 HA 0.03 0.07 0.44 -0.75 4.63 4.42 1xafA1 ASP 176 HB2 0.05 0.22 -0.01 -0.04 2.71 2.92 1xafA1 ASP 176 HB3 0.08 -0.03 0.07 -0.04 2.70 2.77 1xafA1 ALA 177 H 0.02 0.21 0.06 -0.55 8.40 8.15 1xafA1 ALA 177 HA 0.02 0.14 0.24 -0.75 4.34 3.98 1xafA1 ALA 177 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xafA1 LYS 178 H 0.03 0.10 -0.24 -0.55 8.42 7.75 1xafA1 LYS 178 HA 0.03 0.07 0.58 -0.75 4.32 4.24 1xafA1 LYS 178 HB2 0.04 -0.00 -0.01 -0.04 1.87 1.86 1xafA1 LYS 178 HB3 0.04 0.04 -0.13 -0.04 1.79 1.70 1xafA1 LYS 178 HG2 0.02 -0.01 0.06 -0.04 1.46 1.50 1xafA1 LYS 178 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1xafA1 LYS 178 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1xafA1 LYS 178 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 1xafA1 LYS 178 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1xafA1 LYS 178 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1xafA1 ALA 179 H 0.08 0.66 -0.16 -0.55 8.40 8.44 1xafA1 ALA 179 HA 0.10 -0.02 0.29 -0.75 4.34 3.95 1xafA1 ALA 179 HB3 0.22 0.02 0.10 -0.04 1.41 1.71 1xafA1 SER 180 H 0.05 0.33 -0.38 -0.55 8.46 7.91 1xafA1 SER 180 HA 0.05 0.00 0.32 -0.75 4.49 4.11 1xafA1 SER 180 HB2 0.00 -0.04 0.03 -0.04 3.95 3.91 1xafA1 SER 180 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 1xafA1 ALA 181 H 0.05 0.42 -0.29 -0.55 8.40 8.03 1xafA1 ALA 181 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1xafA1 ALA 181 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 1xafA1 ALA 182 H 0.04 0.60 -0.28 -0.55 8.40 8.22 1xafA1 ALA 182 HA -0.14 0.09 0.53 -0.75 4.34 4.06 1xafA1 ALA 182 HB3 -0.30 -0.00 0.10 -0.04 1.41 1.16 1xafA1 PHE 183 H 0.11 0.46 -0.37 -0.55 8.34 7.98 1xafA1 PHE 183 HA -0.08 0.25 0.93 -0.75 4.62 4.97 1xafA1 PHE 183 HB2 -0.17 0.11 0.04 -0.04 3.15 3.10 1xafA1 PHE 183 HB3 -0.18 -0.09 -0.11 -0.04 3.06 2.64 1xafA1 PHE 183 HD2 -0.20 0.11 -0.17 -0.04 7.28 6.98 1xafA1 PHE 183 HE2 -0.31 -0.04 -0.17 -0.04 7.38 6.83 1xafA1 PHE 183 HZ -0.55 -0.00 -0.19 -0.04 7.32 6.53 1xafA1 ILE 184 H 0.14 0.45 0.26 -0.55 8.25 8.56 1xafA1 ILE 184 HA 0.15 0.13 0.79 -0.75 4.18 4.49 1xafA1 ILE 184 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 1xafA1 ILE 184 HG12 0.03 0.10 -0.13 -0.04 1.49 1.46 1xafA1 ILE 184 HG13 0.00 -0.01 -0.34 -0.04 1.21 0.82 1xafA1 ILE 184 HG23 0.04 0.02 0.04 -0.04 0.93 0.98 1xafA1 ILE 184 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1xafA1 GLN 185 H 0.10 0.11 0.12 -0.55 8.47 8.26 1xafA1 GLN 185 HA -0.57 0.14 0.46 -0.75 4.36 3.63 1xafA1 GLN 185 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1xafA1 GLN 185 HB3 -0.22 0.04 0.07 -0.04 2.02 1.88 1xafA1 GLN 185 HG2 -0.16 0.01 0.03 -0.04 2.40 2.24 1xafA1 GLN 185 HG3 0.06 -0.01 0.09 -0.04 2.39 2.50 1xafA1 GLN 185 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.89 1xafA1 GLN 185 HE22 -0.08 -0.00 -0.00 -0.04 7.69 7.56 1xafA1 HIS 186 H -0.26 0.72 0.07 -0.55 8.41 8.40 1xafA1 HIS 186 HA -0.10 0.10 0.60 -0.75 4.63 4.48 1xafA1 HIS 186 HB2 -0.08 0.12 -0.37 -0.04 3.26 2.88 1xafA1 HIS 186 HB3 -0.11 -0.11 -0.19 -0.04 3.20 2.74 1xafA1 HIS 186 HD2 -0.05 0.09 0.03 -0.04 6.97 7.00 1xafA1 HIS 186 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.63 1xafA1 GLY 187 H -0.19 0.19 0.06 -0.55 8.43 7.94 1xafA1 GLY 187 HA2 -0.14 0.06 0.35 -0.51 4.01 3.77 1xafA1 GLY 187 HA3 -0.15 0.10 0.77 -0.51 4.01 4.22 1xafA1 ASP 188 H -0.09 0.18 0.14 -0.55 8.40 8.08 1xafA1 ASP 188 HA -0.12 0.18 0.76 -0.75 4.63 4.69 1xafA1 ASP 188 HB2 -0.05 0.01 0.12 -0.04 2.71 2.76 1xafA1 ASP 188 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.81 1xafA1 LYS 189 H -0.18 0.12 -0.83 -0.55 8.42 6.97 1xafA1 LYS 189 HA -0.05 0.09 0.82 -0.75 4.32 4.43 1xafA1 LYS 189 HB2 -0.02 0.07 0.05 -0.04 1.87 1.92 1xafA1 LYS 189 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 1xafA1 LYS 189 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 1xafA1 LYS 189 HG3 -0.02 0.24 -0.03 -0.04 1.46 1.62 1xafA1 LYS 189 HD2 -0.02 0.13 -0.19 -0.04 1.69 1.57 1xafA1 LYS 189 HD3 -0.02 -0.07 -0.18 -0.04 1.68 1.37 1xafA1 LYS 189 HE2 -0.01 -0.10 -0.07 -0.04 2.99 2.76 1xafA1 LYS 189 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1xafA1 TYR 190 H 0.07 0.51 0.27 -0.55 8.29 8.60 1xafA1 TYR 190 HA 0.02 0.24 0.73 -0.75 4.56 4.80 1xafA1 TYR 190 HB2 0.03 -0.08 -0.15 -0.04 3.06 2.82 1xafA1 TYR 190 HB3 0.13 0.04 -0.16 -0.04 2.98 2.96 1xafA1 TYR 190 HD2 -0.02 -0.05 -0.47 -0.04 7.15 6.57 1xafA1 TYR 190 HE2 -0.05 -0.03 -0.12 -0.04 6.85 6.60 1xafA1 LEU 191 H 0.06 0.76 0.26 -0.55 8.37 8.90 1xafA1 LEU 191 HA -0.15 0.23 0.89 -0.75 4.35 4.57 1xafA1 LEU 191 HB2 -0.09 -0.01 0.17 -0.04 1.64 1.66 1xafA1 LEU 191 HB3 -0.13 0.35 0.05 -0.04 1.64 1.87 1xafA1 LEU 191 HG -0.38 -0.09 -0.25 -0.04 1.64 0.88 1xafA1 LEU 191 HD13 -0.38 -0.00 -0.03 -0.04 0.93 0.47 1xafA1 LEU 191 HD23 -0.27 -0.03 -0.51 -0.04 0.89 0.04 1xafA1 ALA 192 H -0.29 0.73 0.29 -0.55 8.40 8.58 1xafA1 ALA 192 HA -0.58 0.37 0.99 -0.75 4.34 4.36 1xafA1 ALA 192 HB3 -0.75 -0.04 -0.07 -0.04 1.41 0.50 1xafA1 ASP 193 H -0.47 0.77 0.31 -0.55 8.40 8.47 1xafA1 ASP 193 HA -0.12 0.05 0.87 -0.75 4.63 4.68 1xafA1 ASP 193 HB2 -0.12 0.13 0.12 -0.04 2.71 2.80 1xafA1 ASP 193 HB3 -0.17 0.03 0.31 -0.04 2.70 2.84 1xafA1 ILE 194 H -0.17 0.34 0.10 -0.55 8.25 7.98 1xafA1 ILE 194 HA -0.17 0.06 0.39 -0.75 4.18 3.70 1xafA1 ILE 194 HB -0.15 0.07 0.12 -0.04 1.89 1.88 1xafA1 ILE 194 HG12 -0.19 0.01 0.05 -0.04 1.49 1.32 1xafA1 ILE 194 HG13 -0.12 -0.01 0.05 -0.04 1.21 1.08 1xafA1 ILE 194 HG23 -0.74 0.02 -0.02 -0.04 0.93 0.15 1xafA1 ILE 194 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.98 1xafA1 TYR 195 H -0.29 0.10 -0.14 -0.55 8.29 7.41 1xafA1 TYR 195 HA -0.11 0.11 0.48 -0.75 4.56 4.29 1xafA1 TYR 195 HB2 -0.10 -0.02 0.07 -0.04 3.06 2.98 1xafA1 TYR 195 HB3 -0.11 0.10 0.05 -0.04 2.98 2.98 1xafA1 TYR 195 HD2 -0.14 -0.01 0.04 -0.04 7.15 7.00 1xafA1 TYR 195 HE2 -0.18 0.18 -0.02 -0.04 6.85 6.79 1xafA1 GLN 196 H -0.01 0.06 -0.21 -0.55 8.47 7.77 1xafA1 GLN 196 HA -0.01 0.10 0.49 -0.75 4.36 4.18 1xafA1 GLN 196 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.13 1xafA1 GLN 196 HB3 -0.12 0.14 0.13 -0.04 2.02 2.13 1xafA1 GLN 196 HG2 -0.05 -0.01 -0.16 -0.04 2.40 2.14 1xafA1 GLN 196 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.33 1xafA1 GLN 196 HE21 -0.02 0.11 -0.15 -0.04 6.97 6.86 1xafA1 GLN 196 HE22 -0.02 -0.03 -0.12 -0.04 7.69 7.48 1xafA1 LEU 197 H -0.14 0.42 -0.10 -0.55 8.37 8.01 1xafA1 LEU 197 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1xafA1 LEU 197 HB2 -0.16 0.02 0.12 -0.04 1.64 1.58 1xafA1 LEU 197 HB3 -0.06 0.00 -0.02 -0.04 1.64 1.52 1xafA1 LEU 197 HG -0.40 0.08 0.02 -0.04 1.64 1.30 1xafA1 LEU 197 HD13 -1.02 -0.03 -0.12 -0.04 0.93 -0.28 1xafA1 LEU 197 HD23 -0.17 0.02 0.01 -0.04 0.89 0.70 1xafA1 ALA 198 H -0.02 0.56 -0.13 -0.55 8.40 8.27 1xafA1 ALA 198 HA 0.07 -0.01 0.46 -0.75 4.34 4.10 1xafA1 ALA 198 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1xafA1 ARG 199 H 0.01 0.59 -0.16 -0.55 8.46 8.35 1xafA1 ARG 199 HA 0.01 0.02 0.34 -0.75 4.34 3.96 1xafA1 ARG 199 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 1xafA1 ARG 199 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1xafA1 ARG 199 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.55 1xafA1 ARG 199 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 1xafA1 ARG 199 HD2 -0.02 -0.06 -0.12 -0.04 3.22 2.98 1xafA1 ARG 199 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.09 1xafA1 GLN 200 H 0.02 0.46 -0.30 -0.55 8.47 8.11 1xafA1 GLN 200 HA 0.02 0.03 0.55 -0.75 4.36 4.21 1xafA1 GLN 200 HB2 0.05 0.15 0.16 -0.04 2.15 2.47 1xafA1 GLN 200 HB3 0.05 -0.06 -0.02 -0.04 2.02 1.95 1xafA1 GLN 200 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.30 1xafA1 GLN 200 HG3 0.01 0.15 0.01 -0.04 2.39 2.52 1xafA1 GLN 200 HE21 0.01 0.06 -0.21 -0.04 6.97 6.79 1xafA1 GLN 200 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 1xafA1 ARG 201 H 0.07 0.51 -0.04 -0.55 8.46 8.45 1xafA1 ARG 201 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1xafA1 ARG 201 HB2 0.09 0.07 0.12 -0.04 1.90 2.14 1xafA1 ARG 201 HB3 0.08 -0.12 0.03 -0.04 1.80 1.75 1xafA1 ARG 201 HG2 0.13 0.22 0.07 -0.04 1.67 2.04 1xafA1 ARG 201 HG3 0.13 -0.01 0.02 -0.04 1.67 1.77 1xafA1 ARG 201 HD2 0.08 -0.02 0.02 -0.04 3.22 3.26 1xafA1 ARG 201 HD3 0.09 -0.05 -0.09 -0.04 3.22 3.13 1xafA1 LEU 202 H 0.06 0.54 -0.23 -0.55 8.37 8.20 1xafA1 LEU 202 HA 0.08 -0.01 0.28 -0.75 4.35 3.94 1xafA1 LEU 202 HB2 0.05 0.07 0.05 -0.04 1.64 1.77 1xafA1 LEU 202 HB3 0.08 0.06 -0.09 -0.04 1.64 1.65 1xafA1 LEU 202 HG 0.12 0.08 -0.07 -0.04 1.64 1.72 1xafA1 LEU 202 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.70 1xafA1 LEU 202 HD23 0.32 -0.02 -0.17 -0.04 0.89 0.98 1xafA1 ALA 203 H 0.03 0.49 -0.20 -0.55 8.40 8.17 1xafA1 ALA 203 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1xafA1 ALA 203 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1xafA1 ASN 204 H 0.03 0.55 -0.19 -0.55 8.53 8.37 1xafA1 ASN 204 HA 0.02 -0.05 0.29 -0.75 4.76 4.27 1xafA1 ASN 204 HB2 0.03 0.20 0.13 -0.04 2.88 3.21 1xafA1 ASN 204 HB3 0.02 -0.06 0.03 -0.04 2.79 2.74 1xafA1 ASN 204 HD21 0.05 -0.10 -0.08 -0.04 7.03 6.86 1xafA1 ASN 204 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72 1xafA1 VAL 205 H 0.02 0.24 -0.85 -0.55 8.24 7.10 1xafA1 VAL 205 HA 0.00 0.08 0.56 -0.75 4.13 4.02 1xafA1 VAL 205 HB 0.02 0.25 0.07 -0.04 2.12 2.42 1xafA1 VAL 205 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 1xafA1 VAL 205 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 1xafA1 GLY 206 H 0.01 0.45 -0.07 -0.55 8.43 8.27 1xafA1 GLY 206 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 1xafA1 GLY 206 HA3 -0.00 0.06 0.63 -0.51 4.01 4.19 1xafA1 VAL 207 H 0.02 0.40 -0.08 -0.55 8.24 8.02 1xafA1 VAL 207 HA 0.02 0.27 0.76 -0.75 4.13 4.42 1xafA1 VAL 207 HB 0.08 -0.05 0.01 -0.04 2.12 2.11 1xafA1 VAL 207 HG13 0.13 0.03 -0.31 -0.04 0.97 0.78 1xafA1 VAL 207 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 1xafA1 GLU 208 H 0.02 0.22 0.16 -0.55 8.60 8.45 1xafA1 GLU 208 HA -0.01 0.20 0.75 -0.75 4.29 4.47 1xafA1 GLU 208 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1xafA1 GLU 208 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1xafA1 GLU 208 HG2 0.00 -0.00 -0.23 -0.04 2.34 2.07 1xafA1 GLU 208 HG3 0.01 0.16 -0.40 -0.04 2.34 2.07 1xafA1 GLN 209 H 0.03 0.19 0.10 -0.55 8.47 8.25 1xafA1 GLN 209 HA -0.15 0.12 0.83 -0.75 4.36 4.41 1xafA1 GLN 209 HB2 0.18 0.12 0.28 -0.04 2.15 2.69 1xafA1 GLN 209 HB3 0.30 -0.03 0.08 -0.04 2.02 2.33 1xafA1 GLN 209 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 1xafA1 GLN 209 HG3 0.10 0.03 0.02 -0.04 2.39 2.50 1xafA1 GLN 209 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1xafA1 GLN 209 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 1xafA1 ILE 210 H -0.41 0.30 0.13 -0.55 8.25 7.72 1xafA1 ILE 210 HA -0.03 0.27 0.93 -0.75 4.18 4.60 1xafA1 ILE 210 HB -0.14 -0.01 0.01 -0.04 1.89 1.71 1xafA1 ILE 210 HG12 0.02 -0.01 -0.30 -0.04 1.49 1.16 1xafA1 ILE 210 HG13 -0.04 -0.10 -0.70 -0.04 1.21 0.33 1xafA1 ILE 210 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.63 1xafA1 ILE 210 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 1xafA1 PHE 211 H 0.18 0.64 0.43 -0.55 8.34 9.03 1xafA1 PHE 211 HA 0.07 0.18 0.92 -0.75 4.62 5.04 1xafA1 PHE 211 HB2 0.37 -0.05 -0.00 -0.04 3.15 3.43 1xafA1 PHE 211 HB3 0.27 0.14 0.17 -0.04 3.06 3.61 1xafA1 PHE 211 HD2 0.32 0.07 -0.06 -0.04 7.28 7.56 1xafA1 PHE 211 HE2 0.14 0.01 -0.09 -0.04 7.38 7.40 1xafA1 PHE 211 HZ 0.09 0.00 -0.04 -0.04 7.32 7.32 1xafA1 GLY 212 H 0.21 0.16 0.21 -0.55 8.43 8.47 1xafA1 GLY 212 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 1xafA1 GLY 212 HA3 -0.66 0.18 0.63 -0.51 4.01 3.66 1xafA1 GLY 213 H -0.63 0.52 0.25 -0.55 8.43 8.03 1xafA1 GLY 213 HA2 -1.29 0.03 0.30 -0.51 4.01 2.55 1xafA1 GLY 213 HA3 -0.70 0.09 0.51 -0.51 4.01 3.41 1xafA1 ASP 214 H -0.34 0.05 -0.09 -0.55 8.40 7.48 1xafA1 ASP 214 HA -0.22 0.21 0.80 -0.75 4.63 4.67 1xafA1 ASP 214 HB2 -0.05 -0.00 0.10 -0.04 2.71 2.71 1xafA1 ASP 214 HB3 -0.10 0.08 -0.08 -0.04 2.70 2.56 1xafA1 ARG 215 H -0.26 0.05 -0.06 -0.55 8.46 7.64 1xafA1 ARG 215 HA 0.04 0.24 0.82 -0.75 4.34 4.68 1xafA1 ARG 215 HB2 -0.13 -0.06 0.00 -0.04 1.90 1.67 1xafA1 ARG 215 HB3 0.11 0.01 0.05 -0.04 1.80 1.93 1xafA1 ARG 215 HG2 -0.04 -0.15 -0.09 -0.04 1.67 1.35 1xafA1 ARG 215 HG3 0.13 0.10 -0.05 -0.04 1.67 1.81 1xafA1 ARG 215 HD2 0.07 0.08 -0.31 -0.04 3.22 3.01 1xafA1 ARG 215 HD3 0.13 0.04 -0.10 -0.04 3.22 3.25 1xafA1 CYS 216 H 0.11 0.27 0.09 -0.55 8.50 8.42 1xafA1 CYS 216 HA 0.05 0.38 0.75 -0.75 4.58 5.01 1xafA1 CYS 216 HB2 0.08 0.16 0.04 -0.04 2.97 3.21 1xafA1 CYS 216 HB3 0.10 0.04 0.14 -0.04 2.97 3.20 1xafA1 THR 217 H -0.05 0.59 -0.07 -0.55 8.28 8.20 1xafA1 THR 217 HA 0.07 0.14 0.21 -0.75 4.39 4.06 1xafA1 THR 217 HB 0.08 0.28 -0.23 -0.04 4.32 4.41 1xafA1 THR 217 HG23 -0.33 0.01 -0.34 -0.04 1.22 0.51 1xafA1 TYR 218 H 0.19 -0.09 -0.22 -0.55 8.29 7.62 1xafA1 TYR 218 HA 0.06 0.13 0.31 -0.75 4.56 4.30 1xafA1 TYR 218 HB2 0.03 -0.08 0.05 -0.04 3.06 3.02 1xafA1 TYR 218 HB3 0.03 -0.10 0.06 -0.04 2.98 2.92 1xafA1 TYR 218 HD2 0.04 -0.09 -0.21 -0.04 7.15 6.85 1xafA1 TYR 218 HE2 0.03 0.05 -0.15 -0.04 6.85 6.74 1xafA1 THR 219 H 0.21 -0.09 -0.17 -0.55 8.28 7.68 1xafA1 THR 219 HA 0.15 0.11 0.48 -0.75 4.39 4.38 1xafA1 THR 219 HB 0.12 0.01 0.10 -0.04 4.32 4.51 1xafA1 THR 219 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 1xafA1 GLU 220 H 0.17 0.49 -0.13 -0.55 8.60 8.58 1xafA1 GLU 220 HA 0.04 0.09 0.51 -0.75 4.29 4.18 1xafA1 GLU 220 HB2 0.34 0.05 0.20 -0.04 2.09 2.64 1xafA1 GLU 220 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1xafA1 GLU 220 HG2 0.09 0.02 -0.02 -0.04 2.34 2.39 1xafA1 GLU 220 HG3 0.17 0.04 0.14 -0.04 2.34 2.65 1xafA1 ASN 221 H 0.00 0.48 0.07 -0.55 8.53 8.54 1xafA1 ASN 221 HA -0.02 0.27 0.26 -0.75 4.76 4.51 1xafA1 ASN 221 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.87 1xafA1 ASN 221 HB3 -0.07 0.08 0.07 -0.04 2.79 2.83 1xafA1 ASN 221 HD21 -0.02 -0.07 0.10 -0.04 7.03 7.00 1xafA1 ASN 221 HD22 -0.05 0.10 0.11 -0.04 7.74 7.85 1xafA1 GLU 222 H -0.06 -0.01 -0.39 -0.55 8.60 7.60 1xafA1 GLU 222 HA -0.10 0.21 0.73 -0.75 4.29 4.37 1xafA1 GLU 222 HB2 -0.07 -0.03 0.01 -0.04 2.09 1.95 1xafA1 GLU 222 HB3 -0.08 0.02 0.07 -0.04 1.99 1.96 1xafA1 GLU 222 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.13 1xafA1 GLU 222 HG3 -0.04 -0.00 -0.01 -0.04 2.34 2.24 1xafA1 THR 223 H -0.20 0.36 -0.10 -0.55 8.28 7.80 1xafA1 THR 223 HA -0.36 0.20 1.00 -0.75 4.39 4.48 1xafA1 THR 223 HB -0.95 0.02 0.07 -0.04 4.32 3.42 1xafA1 THR 223 HG23 -0.79 0.01 0.01 -0.04 1.22 0.40 1xafA1 PHE 224 H -0.15 0.48 0.11 -0.55 8.34 8.22 1xafA1 PHE 224 HA -0.14 0.11 0.98 -0.75 4.62 4.82 1xafA1 PHE 224 HB2 0.01 0.10 -0.02 -0.04 3.15 3.20 1xafA1 PHE 224 HB3 0.04 0.10 -0.06 -0.04 3.06 3.11 1xafA1 PHE 224 HD2 0.03 0.07 -0.04 -0.04 7.28 7.31 1xafA1 PHE 224 HE2 0.06 0.06 -0.06 -0.04 7.38 7.40 1xafA1 PHE 224 HZ 0.06 -0.00 -0.07 -0.04 7.32 7.27 1xafA1 PHE 225 H 0.07 0.13 0.05 -0.55 8.34 8.03 1xafA1 PHE 225 HA 0.08 0.15 0.63 -0.75 4.62 4.72 1xafA1 PHE 225 HB2 0.13 0.00 -0.12 -0.04 3.15 3.12 1xafA1 PHE 225 HB3 0.10 0.04 -0.11 -0.04 3.06 3.05 1xafA1 PHE 225 HD2 0.09 0.05 -0.11 -0.04 7.28 7.27 1xafA1 PHE 225 HE2 0.08 0.20 -0.44 -0.04 7.38 7.18 1xafA1 PHE 225 HZ 0.07 0.02 -0.58 -0.04 7.32 6.79 1xafA1 SER 226 H 0.20 0.27 0.02 -0.55 8.46 8.40 1xafA1 SER 226 HA 0.18 0.17 0.59 -0.75 4.49 4.67 1xafA1 SER 226 HB2 0.12 0.11 -0.55 -0.04 3.95 3.59 1xafA1 SER 226 HB3 0.02 0.12 -0.05 -0.04 3.93 3.98 1xafA1 TYR 227 H 0.26 0.78 0.26 -0.55 8.29 9.04 1xafA1 TYR 227 HA 0.07 0.12 0.44 -0.75 4.56 4.43 1xafA1 TYR 227 HB2 0.07 0.08 0.13 -0.04 3.06 3.30 1xafA1 TYR 227 HB3 0.08 -0.08 0.16 -0.04 2.98 3.10 1xafA1 TYR 227 HD2 0.07 0.01 -0.03 -0.04 7.15 7.15 1xafA1 TYR 227 HE2 0.05 0.02 0.02 -0.04 6.85 6.90 1xafA1 ARG 228 H 0.24 0.06 -0.01 -0.55 8.46 8.19 1xafA1 ARG 228 HA 0.07 0.13 0.54 -0.75 4.34 4.32 1xafA1 ARG 228 HB2 0.21 -0.03 0.12 -0.04 1.90 2.15 1xafA1 ARG 228 HB3 0.32 -0.11 0.07 -0.04 1.80 2.04 1xafA1 ARG 228 HG2 0.13 0.02 -0.00 -0.04 1.67 1.77 1xafA1 ARG 228 HG3 0.30 0.08 -0.21 -0.04 1.67 1.80 1xafA1 ARG 228 HD2 0.10 0.04 0.06 -0.04 3.22 3.38 1xafA1 ARG 228 HD3 0.13 0.03 0.08 -0.04 3.22 3.41 1xafA1 ARG 229 H 0.11 -0.05 -0.26 -0.55 8.46 7.72 1xafA1 ARG 229 HA -0.09 0.07 0.51 -0.75 4.34 4.08 1xafA1 ARG 229 HB2 -0.51 -0.14 0.09 -0.04 1.90 1.30 1xafA1 ARG 229 HB3 -0.15 0.10 0.09 -0.04 1.80 1.81 1xafA1 ARG 229 HG2 -0.23 0.02 -0.03 -0.04 1.67 1.39 1xafA1 ARG 229 HG3 -0.73 -0.04 0.06 -0.04 1.67 0.92 1xafA1 ARG 229 HD2 -0.22 -0.04 0.03 -0.04 3.22 2.95 1xafA1 ARG 229 HD3 -0.42 0.22 0.09 -0.04 3.22 3.06 1xafA1 ASP 230 H -0.03 0.37 -0.12 -0.55 8.40 8.07 1xafA1 ASP 230 HA -0.06 0.17 0.44 -0.75 4.63 4.43 1xafA1 ASP 230 HB2 0.02 -0.01 -0.14 -0.04 2.71 2.54 1xafA1 ASP 230 HB3 -0.03 0.10 -0.03 -0.04 2.70 2.70 1xafA1 LYS 231 H -0.21 0.45 0.01 -0.55 8.42 8.12 1xafA1 LYS 231 HA -0.61 0.05 0.46 -0.75 4.32 3.45 1xafA1 LYS 231 HB2 -0.19 -0.00 -0.00 -0.04 1.87 1.63 1xafA1 LYS 231 HB3 -0.11 0.20 0.13 -0.04 1.79 1.96 1xafA1 LYS 231 HG2 -0.06 0.04 -0.23 -0.04 1.46 1.17 1xafA1 LYS 231 HG3 -0.13 -0.06 -0.02 -0.04 1.46 1.21 1xafA1 LYS 231 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.58 1xafA1 LYS 231 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1xafA1 LYS 231 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.90 1xafA1 LYS 231 HE3 -0.05 0.06 0.05 -0.04 2.99 3.01 1xafA1 THR 232 H -0.07 0.50 0.25 -0.55 8.28 8.40 1xafA1 THR 232 HA 0.03 0.09 0.80 -0.75 4.39 4.56 1xafA1 THR 232 HB -0.08 0.01 0.23 -0.04 4.32 4.44 1xafA1 THR 232 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.04 1xafA1 THR 233 H 0.06 0.32 0.12 -0.55 8.28 8.23 1xafA1 THR 233 HA -0.18 0.22 0.51 -0.75 4.39 4.19 1xafA1 THR 233 HB 0.02 0.03 -0.66 -0.04 4.32 3.66 1xafA1 THR 233 HG23 0.12 0.06 -0.40 -0.04 1.22 0.97 1xafA1 GLY 234 H -0.56 0.18 0.07 -0.55 8.43 7.58 1xafA1 GLY 234 HA2 -0.29 0.07 0.53 -0.51 4.01 3.81 1xafA1 GLY 234 HA3 -1.57 0.07 0.31 -0.51 4.01 2.31 1xafA1 ARG 235 H -0.38 0.09 0.14 -0.55 8.46 7.76 1xafA1 ARG 235 HA 0.04 0.30 0.66 -0.75 4.34 4.59 1xafA1 ARG 235 HB2 -0.09 -0.23 0.04 -0.04 1.90 1.58 1xafA1 ARG 235 HB3 -0.02 0.25 -0.00 -0.04 1.80 1.99 1xafA1 ARG 235 HG2 -0.10 -0.05 -0.45 -0.04 1.67 1.03 1xafA1 ARG 235 HG3 -0.09 -0.09 -0.12 -0.04 1.67 1.33 1xafA1 ARG 235 HD2 -0.01 0.02 -0.22 -0.04 3.22 2.97 1xafA1 ARG 235 HD3 0.02 0.16 -0.12 -0.04 3.22 3.24 1xafA1 ALA 237 HA 0.06 0.11 0.59 -0.75 4.34 4.34 1xafA1 ALA 237 HB3 0.11 -0.05 -0.06 -0.04 1.41 1.36 1xafA1 SER 238 H -0.15 0.49 0.32 -0.55 8.46 8.59 1xafA1 SER 238 HA 0.13 0.25 1.15 -0.75 4.49 5.27 1xafA1 SER 238 HB2 0.07 -0.11 0.11 -0.04 3.95 3.98 1xafA1 SER 238 HB3 0.20 0.01 0.03 -0.04 3.93 4.14 1xafA1 PHE 239 H 0.32 0.83 0.45 -0.55 8.34 9.39 1xafA1 PHE 239 HA 0.12 0.30 1.11 -0.75 4.62 5.39 1xafA1 PHE 239 HB2 0.39 -0.06 0.04 -0.04 3.15 3.47 1xafA1 PHE 239 HB3 0.23 0.02 -0.07 -0.04 3.06 3.20 1xafA1 PHE 239 HD2 -0.02 0.07 -0.18 -0.04 7.28 7.10 1xafA1 PHE 239 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1xafA1 PHE 239 HZ 0.54 -0.00 -0.09 -0.04 7.32 7.72 1xafA1 ILE 240 H 0.31 0.64 0.36 -0.55 8.25 9.02 1xafA1 ILE 240 HA 0.01 0.29 0.88 -0.75 4.18 4.61 1xafA1 ILE 240 HB 0.15 0.01 -0.06 -0.04 1.89 1.95 1xafA1 ILE 240 HG12 0.10 -0.07 -0.06 -0.04 1.49 1.42 1xafA1 ILE 240 HG13 -0.05 0.18 0.10 -0.04 1.21 1.40 1xafA1 ILE 240 HG23 0.20 -0.01 -0.08 -0.04 0.93 0.99 1xafA1 ILE 240 HD13 0.38 -0.01 -0.15 -0.04 0.88 1.07 1xafA1 TRP 241 H -0.34 0.59 0.35 -0.55 7.97 8.02 1xafA1 TRP 241 HA -0.01 0.07 0.67 -0.75 4.62 4.59 1xafA1 TRP 241 HB2 -0.04 0.08 -0.11 -0.04 3.23 3.12 1xafA1 TRP 241 HB3 -0.03 -0.03 -0.23 -0.04 3.23 2.90 1xafA1 TRP 241 HD1 -0.03 0.11 -0.54 -0.04 7.22 6.72 1xafA1 TRP 241 HE1 -0.03 0.04 -0.14 -0.04 10.20 10.03 1xafA1 TRP 241 HE3 0.03 -0.13 -0.49 -0.04 7.59 6.97 1xafA1 TRP 241 HZ2 -0.04 0.20 -0.23 -0.04 7.44 7.33 1xafA1 TRP 241 HZ3 0.01 -0.06 -0.28 -0.04 7.13 6.76 1xafA1 TRP 241 HH2 -0.05 0.15 -0.26 -0.04 7.19 6.98 1xafA1 LEU 242 H 0.13 0.18 0.10 -0.55 8.37 8.24 1xafA1 LEU 242 HA -0.04 0.29 0.96 -0.75 4.35 4.81 1xafA1 LEU 242 HB2 0.03 -0.11 -0.09 -0.04 1.64 1.43 1xafA1 LEU 242 HB3 0.00 0.11 0.01 -0.04 1.64 1.72 1xafA1 LEU 242 HG -0.03 -0.10 -0.25 -0.04 1.64 1.22 1xafA1 LEU 242 HD13 -0.06 0.01 -0.46 -0.04 0.93 0.38 1xafA1 LEU 242 HD23 -0.04 0.05 -0.39 -0.04 0.89 0.46 1xafA1 ILE 243 H -0.01 0.78 0.09 -0.55 8.25 8.56 1xafA1 ILE 243 HA 0.26 0.12 0.30 -0.75 4.18 4.11 1xafA1 ILE 243 HB 0.01 -0.01 0.00 -0.04 1.89 1.85 1xafA1 ILE 243 HG12 0.17 0.06 -0.13 -0.04 1.49 1.55 1xafA1 ILE 243 HG13 -0.05 -0.00 -0.30 -0.04 1.21 0.81 1xafA1 ILE 243 HG23 0.07 -0.00 0.00 -0.04 0.93 0.95 1xafA1 ILE 243 HD13 -0.08 -0.02 -0.30 -0.04 0.88 0.43