============================================================================= 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. PHE 1 1.000 22.207 24.862 54.933 -99.200 -91.000 PHE 10 1.000 38.785 22.631 46.696 -99.200 -91.000 PHE 16 1.000 32.427 15.741 54.206 -99.200 -91.000 HIS 49 0.900 42.353 -31.048 41.265 -99.200 -91.000 PHE 54 1.000 39.731 -37.904 43.801 -99.200 -91.000 HIS 67 0.900 41.188 -22.722 57.145 -99.200 -91.000 PHE 68 1.000 33.987 -22.004 52.945 -99.200 -91.000 HIS 74 0.900 39.251 -12.372 59.622 -99.200 -91.000 PHE 82 1.000 30.607 -2.014 53.676 -99.200 -91.000 TYR 87 0.840 27.875 -5.549 48.641 -99.200 -91.000 TYR 88 0.840 25.754 -3.943 44.781 -99.200 -91.000 PHE 90 1.000 33.480 2.338 50.478 -99.200 -91.000 HIS 91 0.900 31.038 -5.997 44.297 -99.200 -91.000 HIS 93 0.900 38.634 -1.095 47.911 -99.200 -91.000 TRP 94 1.040 33.117 -7.054 48.828 -99.200 -91.000 TRP6 94 1.020 32.731 -5.030 49.974 -99.200 -91.000 PHE 96 1.000 41.267 -12.893 43.477 -99.200 -91.000 PHE 103 1.000 37.006 -22.764 42.969 -99.200 -91.000 PHE 107 1.000 37.020 -28.300 44.508 -99.200 -91.000 TYR 110 0.840 30.656 -31.977 41.589 -99.200 -91.000 PHE 136 1.000 30.138 -7.649 52.637 -99.200 -91.000 HIS 137 0.900 23.999 -6.532 49.575 -99.200 -91.000 TYR 143 0.840 25.324 -19.101 42.368 -99.200 -91.000 TYR 167 0.840 39.410 -45.627 35.278 -99.200 -91.000 HIS 172 0.900 28.550 -39.840 39.210 -99.200 -91.000 PHE 176 1.000 27.609 -29.574 38.775 -99.200 -91.000 PHE 184 1.000 26.887 -19.888 33.523 -99.200 -91.000 TYR 198 0.840 28.301 -19.082 28.305 -99.200 -91.000 TYR 203 0.840 37.616 -22.872 24.605 -99.200 -91.000 TYR 213 0.840 36.521 -40.939 21.926 -99.200 -91.000 PHE 220 1.000 37.642 -48.656 32.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1keyB1 PHE -3 HA 0.01 -0.03 0.15 -0.75 4.62 4.01 1keyB1 PHE -3 HB2 0.01 -0.09 0.04 -0.04 3.15 3.08 1keyB1 PHE -3 HB3 0.02 -0.00 -0.05 -0.04 3.06 2.98 1keyB1 PHE -3 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1keyB1 PHE -3 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1keyB1 PHE -3 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1keyB1 ALA -2 H 0.09 0.11 0.04 -0.55 8.40 8.10 1keyB1 ALA -2 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1keyB1 ALA -2 HB3 0.01 0.06 0.18 -0.04 1.41 1.63 1keyB1 THR -1 H 0.05 0.32 0.27 -0.55 8.28 8.37 1keyB1 THR -1 HA 0.05 0.15 0.87 -0.75 4.39 4.70 1keyB1 THR -1 HB 0.03 0.01 0.10 -0.04 4.32 4.42 1keyB1 THR -1 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1keyB1 MET 1 H 0.04 0.18 0.14 -0.55 8.47 8.28 1keyB1 MET 1 HA 0.04 0.22 0.80 -0.75 4.52 4.82 1keyB1 MET 1 HB2 0.04 0.00 -0.05 -0.04 2.15 2.10 1keyB1 MET 1 HB3 0.04 -0.08 0.08 -0.04 2.03 2.03 1keyB1 MET 1 HG2 0.04 -0.03 0.03 -0.04 2.63 2.62 1keyB1 MET 1 HG3 0.05 0.17 -0.31 -0.04 2.56 2.43 1keyB1 MET 1 HE3 0.02 -0.01 -0.19 -0.04 2.10 1.88 1keyB1 SER 2 H 0.04 0.11 0.17 -0.55 8.46 8.24 1keyB1 SER 2 HA 0.04 0.24 0.74 -0.75 4.49 4.75 1keyB1 SER 2 HB2 0.04 0.06 0.15 -0.04 3.95 4.15 1keyB1 SER 2 HB3 0.03 0.13 0.13 -0.04 3.93 4.18 1keyB1 VAL 3 H 0.06 0.23 0.19 -0.55 8.24 8.17 1keyB1 VAL 3 HA 0.15 0.11 0.37 -0.75 4.13 4.01 1keyB1 VAL 3 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 1keyB1 VAL 3 HG13 0.18 0.02 -0.04 -0.04 0.97 1.09 1keyB1 VAL 3 HG23 0.08 0.03 0.11 -0.04 0.95 1.12 1keyB1 SER 4 H 0.07 0.08 -0.17 -0.55 8.46 7.90 1keyB1 SER 4 HA 0.10 0.10 0.38 -0.75 4.49 4.31 1keyB1 SER 4 HB2 0.04 0.01 0.10 -0.04 3.95 4.05 1keyB1 SER 4 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 1keyB1 GLU 5 H 0.06 0.03 -0.17 -0.55 8.60 7.97 1keyB1 GLU 5 HA 0.03 0.07 0.42 -0.75 4.29 4.07 1keyB1 GLU 5 HB2 0.04 -0.08 0.20 -0.04 2.09 2.21 1keyB1 GLU 5 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 1keyB1 GLU 5 HG2 0.02 0.09 0.06 -0.04 2.34 2.46 1keyB1 GLU 5 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1keyB1 ILE 6 H 0.07 0.52 -0.20 -0.55 8.25 8.09 1keyB1 ILE 6 HA -0.01 0.03 0.40 -0.75 4.18 3.85 1keyB1 ILE 6 HB 0.04 0.14 0.16 -0.04 1.89 2.19 1keyB1 ILE 6 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1keyB1 ILE 6 HG13 0.02 -0.04 -0.05 -0.04 1.21 1.10 1keyB1 ILE 6 HG23 -0.30 -0.01 -0.14 -0.04 0.93 0.44 1keyB1 ILE 6 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 1keyB1 PHE 7 H 0.28 0.55 0.00 -0.55 8.34 8.63 1keyB1 PHE 7 HA 0.03 0.02 0.53 -0.75 4.62 4.44 1keyB1 PHE 7 HB2 0.01 0.06 0.14 -0.04 3.15 3.32 1keyB1 PHE 7 HB3 0.01 -0.01 0.02 -0.04 3.06 3.05 1keyB1 PHE 7 HD2 0.02 0.13 0.05 -0.04 7.28 7.44 1keyB1 PHE 7 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 1keyB1 PHE 7 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 1keyB1 VAL 8 H 0.11 0.63 -0.10 -0.55 8.24 8.32 1keyB1 VAL 8 HA 0.05 0.04 0.46 -0.75 4.13 3.92 1keyB1 VAL 8 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 1keyB1 VAL 8 HG13 0.01 0.02 0.12 -0.04 0.97 1.08 1keyB1 VAL 8 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 1keyB1 GLU 9 H -0.01 0.53 -0.21 -0.55 8.60 8.37 1keyB1 GLU 9 HA -0.17 0.03 0.49 -0.75 4.29 3.88 1keyB1 GLU 9 HB2 -0.04 0.04 0.15 -0.04 2.09 2.20 1keyB1 GLU 9 HB3 -0.01 0.15 0.25 -0.04 1.99 2.34 1keyB1 GLU 9 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.10 1keyB1 GLU 9 HG3 -0.16 -0.03 0.05 -0.04 2.34 2.17 1keyB1 LEU 10 H -0.02 0.64 0.07 -0.55 8.37 8.51 1keyB1 LEU 10 HA 0.30 -0.02 0.42 -0.75 4.35 4.30 1keyB1 LEU 10 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 1keyB1 LEU 10 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 1keyB1 LEU 10 HG -0.12 0.30 0.09 -0.04 1.64 1.87 1keyB1 LEU 10 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 1keyB1 LEU 10 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 1keyB1 GLN 11 H 0.01 0.47 -0.49 -0.55 8.47 7.92 1keyB1 GLN 11 HA 0.04 -0.05 0.37 -0.75 4.36 3.98 1keyB1 GLN 11 HB2 0.04 0.20 0.22 -0.04 2.15 2.57 1keyB1 GLN 11 HB3 -0.01 0.13 0.07 -0.04 2.02 2.16 1keyB1 GLN 11 HG2 0.05 -0.04 0.06 -0.04 2.40 2.42 1keyB1 GLN 11 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1keyB1 GLN 11 HE21 0.02 -0.02 0.05 -0.04 6.97 6.99 1keyB1 GLN 11 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 1keyB1 GLY 12 H -0.20 0.45 -0.35 -0.55 8.43 7.79 1keyB1 GLY 12 HA2 -0.10 0.02 0.44 -0.51 4.01 3.86 1keyB1 GLY 12 HA3 -0.31 0.06 0.37 -0.51 4.01 3.62 1keyB1 PHE 13 H -0.62 0.30 0.04 -0.55 8.34 7.51 1keyB1 PHE 13 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 1keyB1 PHE 13 HB2 0.01 0.09 0.20 -0.04 3.15 3.41 1keyB1 PHE 13 HB3 0.02 -0.03 0.07 -0.04 3.06 3.07 1keyB1 PHE 13 HD2 -0.00 -0.04 0.04 -0.04 7.28 7.24 1keyB1 PHE 13 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.27 1keyB1 PHE 13 HZ -0.03 -0.00 -0.00 -0.04 7.32 7.24 1keyB1 LEU 14 H 0.15 0.70 -0.04 -0.55 8.37 8.64 1keyB1 LEU 14 HA 0.11 -0.03 0.40 -0.75 4.35 4.08 1keyB1 LEU 14 HB2 0.08 0.13 0.12 -0.04 1.64 1.93 1keyB1 LEU 14 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1keyB1 LEU 14 HG 0.08 -0.01 0.00 -0.04 1.64 1.67 1keyB1 LEU 14 HD13 0.07 -0.02 0.04 -0.04 0.93 0.99 1keyB1 LEU 14 HD23 0.10 -0.01 0.00 -0.04 0.89 0.95 1keyB1 ALA 15 H 0.05 0.55 -0.18 -0.55 8.40 8.28 1keyB1 ALA 15 HA 0.04 -0.02 0.47 -0.75 4.34 4.08 1keyB1 ALA 15 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1keyB1 ALA 16 H 0.07 0.59 -0.03 -0.55 8.40 8.49 1keyB1 ALA 16 HA 0.05 0.01 0.49 -0.75 4.34 4.14 1keyB1 ALA 16 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 1keyB1 GLU 17 H 0.13 0.87 0.09 -0.55 8.60 9.15 1keyB1 GLU 17 HA 0.16 -0.04 0.39 -0.75 4.29 4.06 1keyB1 GLU 17 HB2 0.15 0.02 0.12 -0.04 2.09 2.34 1keyB1 GLU 17 HB3 0.13 0.14 0.17 -0.04 1.99 2.38 1keyB1 GLU 17 HG2 0.27 -0.05 -0.03 -0.04 2.34 2.49 1keyB1 GLU 17 HG3 0.27 -0.03 0.06 -0.04 2.34 2.59 1keyB1 GLN 18 H 0.08 0.63 -0.19 -0.55 8.47 8.45 1keyB1 GLN 18 HA 0.07 -0.05 0.38 -0.75 4.36 4.00 1keyB1 GLN 18 HB2 0.06 0.05 0.14 -0.04 2.15 2.36 1keyB1 GLN 18 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 1keyB1 GLN 18 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.32 1keyB1 GLN 18 HG3 0.04 -0.06 0.09 -0.04 2.39 2.42 1keyB1 GLN 18 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1keyB1 GLN 18 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1keyB1 ASP 19 H 0.04 0.52 -0.28 -0.55 8.40 8.13 1keyB1 ASP 19 HA 0.00 -0.01 0.52 -0.75 4.63 4.39 1keyB1 ASP 19 HB2 0.02 0.21 0.29 -0.04 2.71 3.19 1keyB1 ASP 19 HB3 0.01 -0.08 0.08 -0.04 2.70 2.67 1keyB1 ILE 20 H 0.00 0.47 0.06 -0.55 8.25 8.23 1keyB1 ILE 20 HA -0.07 0.10 0.50 -0.75 4.18 3.96 1keyB1 ILE 20 HB -0.12 0.13 0.26 -0.04 1.89 2.12 1keyB1 ILE 20 HG12 -0.03 0.28 0.22 -0.04 1.49 1.91 1keyB1 ILE 20 HG13 -0.00 -0.01 0.14 -0.04 1.21 1.30 1keyB1 ILE 20 HG23 -0.73 -0.00 -0.16 -0.04 0.93 -0.00 1keyB1 ILE 20 HD13 0.08 -0.04 0.04 -0.04 0.88 0.92 1keyB1 ARG 21 H -0.05 0.53 -0.06 -0.55 8.46 8.33 1keyB1 ARG 21 HA -0.29 -0.04 0.38 -0.75 4.34 3.63 1keyB1 ARG 21 HB2 0.01 0.15 0.12 -0.04 1.90 2.13 1keyB1 ARG 21 HB3 -0.13 -0.06 0.04 -0.04 1.80 1.61 1keyB1 ARG 21 HG2 0.31 -0.07 0.06 -0.04 1.67 1.93 1keyB1 ARG 21 HG3 0.26 0.12 0.07 -0.04 1.67 2.08 1keyB1 ARG 21 HD2 0.14 0.02 0.00 -0.04 3.22 3.35 1keyB1 ARG 21 HD3 0.32 -0.04 0.02 -0.04 3.22 3.47 1keyB1 GLU 22 H -0.05 0.43 -0.42 -0.55 8.60 8.02 1keyB1 GLU 22 HA -0.04 -0.03 0.43 -0.75 4.29 3.90 1keyB1 GLU 22 HB2 -0.01 0.19 0.33 -0.04 2.09 2.55 1keyB1 GLU 22 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1keyB1 GLU 22 HG2 -0.00 0.04 0.07 -0.04 2.34 2.40 1keyB1 GLU 22 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1keyB1 GLU 23 H -0.04 0.65 0.10 -0.55 8.60 8.76 1keyB1 GLU 23 HA -0.01 -0.02 0.46 -0.75 4.29 3.97 1keyB1 GLU 23 HB2 -0.02 0.14 0.26 -0.04 2.09 2.43 1keyB1 GLU 23 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 1keyB1 GLU 23 HG2 -0.01 0.15 0.09 -0.04 2.34 2.53 1keyB1 GLU 23 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1keyB1 ILE 24 H -0.06 0.73 -0.05 -0.55 8.25 8.31 1keyB1 ILE 24 HA 0.07 -0.05 0.36 -0.75 4.18 3.81 1keyB1 ILE 24 HB -0.18 0.12 0.15 -0.04 1.89 1.94 1keyB1 ILE 24 HG12 0.20 -0.03 -0.01 -0.04 1.49 1.61 1keyB1 ILE 24 HG13 -0.06 0.25 0.01 -0.04 1.21 1.37 1keyB1 ILE 24 HG23 0.25 -0.03 -0.15 -0.04 0.93 0.96 1keyB1 ILE 24 HD13 -0.20 -0.03 -0.12 -0.04 0.88 0.48 1keyB1 ARG 25 H -0.10 0.79 -0.05 -0.55 8.46 8.54 1keyB1 ARG 25 HA 0.03 -0.05 0.38 -0.75 4.34 3.95 1keyB1 ARG 25 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 1keyB1 ARG 25 HB3 -0.08 0.12 0.17 -0.04 1.80 1.97 1keyB1 ARG 25 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.64 1keyB1 ARG 25 HG3 -0.01 0.18 0.01 -0.04 1.67 1.81 1keyB1 ARG 25 HD2 0.01 -0.05 -0.15 -0.04 3.22 2.99 1keyB1 ARG 25 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1keyB1 LYS 26 H -0.01 0.59 -0.27 -0.55 8.42 8.18 1keyB1 LYS 26 HA -0.00 -0.03 0.41 -0.75 4.32 3.95 1keyB1 LYS 26 HB2 -0.00 0.30 0.38 -0.04 1.87 2.51 1keyB1 LYS 26 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 1keyB1 LYS 26 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 1keyB1 LYS 26 HG3 -0.01 0.17 0.07 -0.04 1.46 1.66 1keyB1 LYS 26 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1keyB1 LYS 26 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1keyB1 LYS 26 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1keyB1 LYS 26 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1keyB1 VAL 27 H 0.01 0.61 0.12 -0.55 8.24 8.42 1keyB1 VAL 27 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 1keyB1 VAL 27 HB 0.01 0.06 0.16 -0.04 2.12 2.31 1keyB1 VAL 27 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.91 1keyB1 VAL 27 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1keyB1 VAL 28 H 0.05 0.85 -0.06 -0.55 8.24 8.53 1keyB1 VAL 28 HA 0.07 -0.09 0.40 -0.75 4.13 3.75 1keyB1 VAL 28 HB 0.11 0.13 0.11 -0.04 2.12 2.42 1keyB1 VAL 28 HG13 0.17 0.03 -0.01 -0.04 0.97 1.12 1keyB1 VAL 28 HG23 0.28 0.01 -0.08 -0.04 0.95 1.12 1keyB1 GLN 29 H 0.01 0.65 -0.35 -0.55 8.47 8.24 1keyB1 GLN 29 HA 0.02 -0.05 0.46 -0.75 4.36 4.05 1keyB1 GLN 29 HB2 -0.01 0.36 0.30 -0.04 2.15 2.77 1keyB1 GLN 29 HB3 -0.00 -0.11 0.03 -0.04 2.02 1.89 1keyB1 GLN 29 HG2 0.02 0.15 0.10 -0.04 2.40 2.63 1keyB1 GLN 29 HG3 0.01 -0.06 0.04 -0.04 2.39 2.33 1keyB1 GLN 29 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1keyB1 GLN 29 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1keyB1 SER 30 H -0.09 0.45 -0.08 -0.55 8.46 8.20 1keyB1 SER 30 HA -0.11 0.01 0.47 -0.75 4.49 4.11 1keyB1 SER 30 HB2 -0.23 0.00 0.15 -0.04 3.95 3.83 1keyB1 SER 30 HB3 -0.46 0.20 0.26 -0.04 3.93 3.89 1keyB1 LEU 31 H -0.11 0.59 -0.02 -0.55 8.37 8.29 1keyB1 LEU 31 HA -0.06 -0.01 0.42 -0.75 4.35 3.94 1keyB1 LEU 31 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 1keyB1 LEU 31 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 1keyB1 LEU 31 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 1keyB1 LEU 31 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.78 1keyB1 LEU 31 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1keyB1 GLU 32 H 0.05 0.74 -0.05 -0.55 8.60 8.80 1keyB1 GLU 32 HA 0.11 -0.05 0.38 -0.75 4.29 3.97 1keyB1 GLU 32 HB2 0.07 0.16 0.11 -0.04 2.09 2.40 1keyB1 GLU 32 HB3 0.16 -0.06 0.08 -0.04 1.99 2.13 1keyB1 GLU 32 HG2 0.25 -0.16 0.05 -0.04 2.34 2.44 1keyB1 GLU 32 HG3 0.13 0.40 0.16 -0.04 2.34 2.98 1keyB1 GLN 33 H -0.00 0.34 -0.66 -0.55 8.47 7.60 1keyB1 GLN 33 HA 0.02 0.00 0.46 -0.75 4.36 4.08 1keyB1 GLN 33 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 1keyB1 GLN 33 HB3 -0.03 0.34 0.35 -0.04 2.02 2.64 1keyB1 GLN 33 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1keyB1 GLN 33 HG3 0.02 -0.04 -0.27 -0.04 2.39 2.06 1keyB1 GLN 33 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1keyB1 GLN 33 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1keyB1 THR 34 H -0.01 0.64 0.15 -0.55 8.28 8.51 1keyB1 THR 34 HA 0.03 -0.00 0.40 -0.75 4.39 4.07 1keyB1 THR 34 HB 0.00 0.08 0.13 -0.04 4.32 4.49 1keyB1 THR 34 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.11 1keyB1 ALA 35 H -0.01 0.75 -0.17 -0.55 8.40 8.42 1keyB1 ALA 35 HA -0.09 -0.04 0.34 -0.75 4.34 3.80 1keyB1 ALA 35 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1keyB1 ARG 36 H 0.01 0.51 -0.25 -0.55 8.46 8.17 1keyB1 ARG 36 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1keyB1 ARG 36 HB2 0.01 0.19 0.26 -0.04 1.90 2.32 1keyB1 ARG 36 HB3 0.01 -0.07 0.02 -0.04 1.80 1.73 1keyB1 ARG 36 HG2 0.06 -0.08 0.06 -0.04 1.67 1.66 1keyB1 ARG 36 HG3 0.07 0.22 0.13 -0.04 1.67 2.04 1keyB1 ARG 36 HD2 0.03 -0.03 0.02 -0.04 3.22 3.19 1keyB1 ARG 36 HD3 0.04 -0.05 0.00 -0.04 3.22 3.18 1keyB1 GLU 37 H -0.06 0.52 -0.04 -0.55 8.60 8.47 1keyB1 GLU 37 HA -0.08 -0.01 0.42 -0.75 4.29 3.86 1keyB1 GLU 37 HB2 -0.25 0.07 0.14 -0.04 2.09 2.01 1keyB1 GLU 37 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.83 1keyB1 GLU 37 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1keyB1 GLU 37 HG3 -0.02 0.23 0.11 -0.04 2.34 2.62 1keyB1 ILE 38 H -0.24 0.74 -0.11 -0.55 8.25 8.09 1keyB1 ILE 38 HA -0.37 -0.01 0.46 -0.75 4.18 3.51 1keyB1 ILE 38 HB -0.24 0.07 0.14 -0.04 1.89 1.82 1keyB1 ILE 38 HG12 -0.40 0.00 0.07 -0.04 1.49 1.12 1keyB1 ILE 38 HG13 -0.44 0.07 0.01 -0.04 1.21 0.80 1keyB1 ILE 38 HG23 -0.28 -0.02 -0.13 -0.04 0.93 0.45 1keyB1 ILE 38 HD13 -0.70 -0.03 -0.16 -0.04 0.88 -0.05 1keyB1 LEU 39 H -0.07 0.76 -0.01 -0.55 8.37 8.50 1keyB1 LEU 39 HA 0.05 -0.05 0.35 -0.75 4.35 3.95 1keyB1 LEU 39 HB2 0.06 0.01 0.12 -0.04 1.64 1.79 1keyB1 LEU 39 HB3 0.03 0.16 0.19 -0.04 1.64 1.98 1keyB1 LEU 39 HG 0.09 0.00 -0.16 -0.04 1.64 1.53 1keyB1 LEU 39 HD13 0.22 -0.03 0.03 -0.04 0.93 1.11 1keyB1 LEU 39 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.92 1keyB1 THR 40 H -0.03 0.55 -0.23 -0.55 8.28 8.02 1keyB1 THR 40 HA 0.03 -0.01 0.37 -0.75 4.39 4.02 1keyB1 THR 40 HB -0.04 0.13 0.17 -0.04 4.32 4.54 1keyB1 THR 40 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.01 1keyB1 LEU 41 H -0.07 0.48 -0.01 -0.55 8.37 8.22 1keyB1 LEU 41 HA -0.02 -0.03 0.32 -0.75 4.35 3.86 1keyB1 LEU 41 HB2 -0.08 0.15 0.14 -0.04 1.64 1.80 1keyB1 LEU 41 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.53 1keyB1 LEU 41 HG -0.12 0.22 0.12 -0.04 1.64 1.82 1keyB1 LEU 41 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 1keyB1 LEU 41 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1keyB1 LEU 42 H -0.01 0.43 -0.38 -0.55 8.37 7.86 1keyB1 LEU 42 HA -0.09 0.05 0.60 -0.75 4.35 4.16 1keyB1 LEU 42 HB2 0.19 0.11 0.07 -0.04 1.64 1.97 1keyB1 LEU 42 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.47 1keyB1 LEU 42 HG -0.04 0.21 -0.01 -0.04 1.64 1.76 1keyB1 LEU 42 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1keyB1 LEU 42 HD23 -0.17 -0.02 -0.13 -0.04 0.89 0.53 1keyB1 GLN 43 H 0.10 0.66 0.07 -0.55 8.47 8.76 1keyB1 GLN 43 HA 0.30 -0.04 0.39 -0.75 4.36 4.25 1keyB1 GLN 43 HB2 0.09 0.13 0.14 -0.04 2.15 2.46 1keyB1 GLN 43 HB3 0.13 -0.08 0.10 -0.04 2.02 2.13 1keyB1 GLN 43 HG2 0.15 0.29 0.09 -0.04 2.40 2.89 1keyB1 GLN 43 HG3 0.09 -0.09 -0.07 -0.04 2.39 2.29 1keyB1 GLN 43 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.96 1keyB1 GLN 43 HE22 0.21 0.02 -0.02 -0.04 7.69 7.86 1keyB1 GLY 44 H 0.01 0.26 -0.97 -0.55 8.43 7.19 1keyB1 GLY 44 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1keyB1 GLY 44 HA3 -0.00 0.04 0.20 -0.51 4.01 3.73 1keyB1 VAL 45 H -0.10 0.45 -0.38 -0.55 8.24 7.66 1keyB1 VAL 45 HA -0.23 0.06 0.31 -0.75 4.13 3.53 1keyB1 VAL 45 HB -0.53 -0.01 0.00 -0.04 2.12 1.54 1keyB1 VAL 45 HG13 -1.34 -0.02 0.02 -0.04 0.97 -0.42 1keyB1 VAL 45 HG23 -0.30 0.11 0.05 -0.04 0.95 0.77 1keyB1 HIS 46 H -0.02 0.33 -0.34 -0.55 8.41 7.83 1keyB1 HIS 46 HA 0.08 0.09 0.46 -0.75 4.63 4.51 1keyB1 HIS 46 HB2 0.04 0.17 0.09 -0.04 3.26 3.52 1keyB1 HIS 46 HB3 0.05 -0.05 0.17 -0.04 3.20 3.33 1keyB1 HIS 46 HD2 0.09 0.00 0.03 -0.04 6.97 7.04 1keyB1 HIS 46 HE1 0.06 -0.04 -0.15 -0.04 7.75 7.58 1keyB1 GLN 47 H 0.09 0.40 -0.76 -0.55 8.47 7.65 1keyB1 GLN 47 HA 0.10 0.10 0.75 -0.75 4.36 4.55 1keyB1 GLN 47 HB2 0.07 0.02 -0.15 -0.04 2.15 2.06 1keyB1 GLN 47 HB3 0.06 -0.05 0.15 -0.04 2.02 2.13 1keyB1 GLN 47 HG2 0.07 0.11 -0.03 -0.04 2.40 2.51 1keyB1 GLN 47 HG3 0.05 -0.06 -0.04 -0.04 2.39 2.30 1keyB1 GLN 47 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.92 1keyB1 GLN 47 HE22 0.06 0.07 0.05 -0.04 7.69 7.83 1keyB1 GLY 48 H 0.12 0.15 -0.06 -0.55 8.43 8.09 1keyB1 GLY 48 HA2 0.08 0.05 0.36 -0.51 4.01 3.99 1keyB1 GLY 48 HA3 0.06 -0.06 0.43 -0.51 4.01 3.93 1keyB1 THR 49 H 0.05 0.06 0.31 -0.55 8.28 8.15 1keyB1 THR 49 HA 0.06 -0.01 0.38 -0.75 4.39 4.06 1keyB1 THR 49 HB 0.03 -0.16 0.20 -0.04 4.32 4.35 1keyB1 THR 49 HG23 0.02 0.00 0.12 -0.04 1.22 1.32 1keyB1 GLY 50 H 0.05 0.08 0.15 -0.55 8.43 8.16 1keyB1 GLY 50 HA2 0.03 -0.04 0.39 -0.51 4.01 3.88 1keyB1 GLY 50 HA3 0.03 0.33 0.47 -0.51 4.01 4.33 1keyB1 PHE 51 H 0.19 0.51 -0.94 -0.55 8.34 7.55 1keyB1 PHE 51 HA -0.04 0.03 0.42 -0.75 4.62 4.28 1keyB1 PHE 51 HB2 -0.01 0.37 0.15 -0.04 3.15 3.62 1keyB1 PHE 51 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 1keyB1 PHE 51 HD2 -0.02 0.06 0.17 -0.04 7.28 7.45 1keyB1 PHE 51 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.32 1keyB1 PHE 51 HZ 0.03 -0.06 0.02 -0.04 7.32 7.27 1keyB1 GLN 52 H 0.10 -0.14 -0.82 -0.55 8.47 7.07 1keyB1 GLN 52 HA 0.05 0.20 0.61 -0.75 4.36 4.47 1keyB1 GLN 52 HB2 0.03 -0.06 0.00 -0.04 2.15 2.08 1keyB1 GLN 52 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 1keyB1 GLN 52 HG2 0.00 0.11 -0.04 -0.04 2.40 2.43 1keyB1 GLN 52 HG3 0.05 -0.08 -0.05 -0.04 2.39 2.27 1keyB1 GLN 52 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1keyB1 GLN 52 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 1keyB1 ASP 53 H 0.04 0.42 -0.28 -0.55 8.40 8.03 1keyB1 ASP 53 HA 0.01 0.22 0.85 -0.75 4.63 4.95 1keyB1 ASP 53 HB2 0.01 0.03 -0.13 -0.04 2.71 2.57 1keyB1 ASP 53 HB3 0.00 0.02 0.18 -0.04 2.70 2.86 1keyB1 ILE 54 H 0.02 0.26 -0.15 -0.55 8.25 7.84 1keyB1 ILE 54 HA -0.08 0.07 0.40 -0.75 4.18 3.82 1keyB1 ILE 54 HB -0.01 0.04 0.09 -0.04 1.89 1.96 1keyB1 ILE 54 HG12 -0.18 -0.02 0.05 -0.04 1.49 1.29 1keyB1 ILE 54 HG13 0.05 0.01 0.00 -0.04 1.21 1.24 1keyB1 ILE 54 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.65 1keyB1 ILE 54 HD13 0.08 0.02 0.06 -0.04 0.88 1.00 1keyB1 PRO 55 HA -0.04 0.09 0.38 -0.51 4.44 4.35 1keyB1 PRO 55 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 1keyB1 PRO 55 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1keyB1 PRO 55 HG2 -0.02 0.07 0.05 -0.04 2.03 2.10 1keyB1 PRO 55 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1keyB1 PRO 55 HD2 -0.01 -0.00 -0.06 -0.04 3.68 3.56 1keyB1 PRO 55 HD3 -0.02 0.15 0.09 -0.04 3.65 3.83 1keyB1 LYS 56 H -0.02 0.15 -0.21 -0.55 8.42 7.79 1keyB1 LYS 56 HA -0.01 -0.00 0.36 -0.75 4.32 3.91 1keyB1 LYS 56 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1keyB1 LYS 56 HB3 -0.01 0.17 0.16 -0.04 1.79 2.06 1keyB1 LYS 56 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.31 1keyB1 LYS 56 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1keyB1 LYS 56 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1keyB1 LYS 56 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1keyB1 LYS 56 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1keyB1 LYS 56 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1keyB1 ARG 57 H -0.04 0.47 -0.08 -0.55 8.46 8.26 1keyB1 ARG 57 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 1keyB1 ARG 57 HB2 -0.09 0.09 0.15 -0.04 1.90 2.01 1keyB1 ARG 57 HB3 -0.08 -0.01 -0.06 -0.04 1.80 1.61 1keyB1 ARG 57 HG2 -0.04 0.05 0.09 -0.04 1.67 1.73 1keyB1 ARG 57 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 1keyB1 ARG 57 HD2 -0.10 -0.04 -0.05 -0.04 3.22 2.99 1keyB1 ARG 57 HD3 -0.10 0.05 0.05 -0.04 3.22 3.17 1keyB1 CYS 58 H -0.06 0.64 -0.14 -0.55 8.50 8.39 1keyB1 CYS 58 HA -0.05 -0.04 0.42 -0.75 4.58 4.16 1keyB1 CYS 58 HB2 -0.05 0.18 0.20 -0.04 2.97 3.26 1keyB1 CYS 58 HB3 -0.05 -0.08 0.02 -0.04 2.97 2.82 1keyB1 LEU 59 H -0.02 0.60 -0.08 -0.55 8.37 8.32 1keyB1 LEU 59 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1keyB1 LEU 59 HB2 -0.01 0.15 0.20 -0.04 1.64 1.95 1keyB1 LEU 59 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1keyB1 LEU 59 HG -0.01 0.03 0.00 -0.04 1.64 1.62 1keyB1 LEU 59 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1keyB1 LEU 59 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1keyB1 LYS 60 H 0.01 0.55 0.01 -0.55 8.42 8.43 1keyB1 LYS 60 HA 0.04 0.01 0.46 -0.75 4.32 4.08 1keyB1 LYS 60 HB2 0.03 0.10 0.09 -0.04 1.87 2.05 1keyB1 LYS 60 HB3 0.07 -0.06 0.08 -0.04 1.79 1.84 1keyB1 LYS 60 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1keyB1 LYS 60 HG3 0.01 0.24 0.13 -0.04 1.46 1.80 1keyB1 LYS 60 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 1keyB1 LYS 60 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1keyB1 LYS 60 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1keyB1 LYS 60 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1keyB1 ALA 61 H 0.02 0.76 -0.11 -0.55 8.40 8.52 1keyB1 ALA 61 HA -0.01 -0.03 0.49 -0.75 4.34 4.04 1keyB1 ALA 61 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1keyB1 ARG 62 H 0.09 0.75 -0.12 -0.55 8.46 8.63 1keyB1 ARG 62 HA 0.41 -0.03 0.43 -0.75 4.34 4.39 1keyB1 ARG 62 HB2 0.06 0.17 0.18 -0.04 1.90 2.28 1keyB1 ARG 62 HB3 0.07 -0.04 -0.01 -0.04 1.80 1.77 1keyB1 ARG 62 HG2 0.09 -0.06 0.02 -0.04 1.67 1.67 1keyB1 ARG 62 HG3 0.03 0.00 -0.02 -0.04 1.67 1.63 1keyB1 ARG 62 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1keyB1 ARG 62 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1keyB1 GLU 63 H 0.08 0.25 -0.53 -0.55 8.60 7.85 1keyB1 GLU 63 HA 0.03 -0.00 0.43 -0.75 4.29 3.99 1keyB1 GLU 63 HB2 0.02 0.06 0.22 -0.04 2.09 2.36 1keyB1 GLU 63 HB3 0.02 0.13 0.26 -0.04 1.99 2.36 1keyB1 GLU 63 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 1keyB1 GLU 63 HG3 -0.05 -0.05 -0.00 -0.04 2.34 2.20 1keyB1 HIS 64 H 0.14 0.67 0.04 -0.55 8.41 8.71 1keyB1 HIS 64 HA -0.03 -0.04 0.42 -0.75 4.63 4.23 1keyB1 HIS 64 HB2 -0.16 0.19 0.24 -0.04 3.26 3.50 1keyB1 HIS 64 HB3 -0.21 -0.08 -0.05 -0.04 3.20 2.82 1keyB1 HIS 64 HD2 -0.05 0.15 0.00 -0.04 6.97 7.03 1keyB1 HIS 64 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 1keyB1 PHE 65 H 0.09 0.55 -0.14 -0.55 8.34 8.28 1keyB1 PHE 65 HA 0.06 -0.11 0.31 -0.75 4.62 4.13 1keyB1 PHE 65 HB2 0.02 0.17 0.08 -0.04 3.15 3.39 1keyB1 PHE 65 HB3 0.02 0.16 0.11 -0.04 3.06 3.31 1keyB1 PHE 65 HD2 0.02 0.03 -0.05 -0.04 7.28 7.23 1keyB1 PHE 65 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1keyB1 PHE 65 HZ -0.02 -0.10 -0.26 -0.04 7.32 6.90 1keyB1 SER 66 H 0.08 0.39 -1.11 -0.55 8.46 7.28 1keyB1 SER 66 HA 0.06 0.09 0.56 -0.75 4.49 4.44 1keyB1 SER 66 HB2 -0.00 -0.11 0.08 -0.04 3.95 3.88 1keyB1 SER 66 HB3 0.03 0.08 0.16 -0.04 3.93 4.15 1keyB1 THR 67 H 0.01 0.59 0.22 -0.55 8.28 8.55 1keyB1 THR 67 HA -0.04 0.05 0.56 -0.75 4.39 4.21 1keyB1 THR 67 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 1keyB1 THR 67 HG23 -0.07 0.04 0.12 -0.04 1.22 1.28 1keyB1 VAL 68 H 0.08 0.33 -0.26 -0.55 8.24 7.84 1keyB1 VAL 68 HA 0.12 -0.03 0.37 -0.75 4.13 3.83 1keyB1 VAL 68 HB 0.20 0.27 0.05 -0.04 2.12 2.61 1keyB1 VAL 68 HG13 0.13 -0.00 -0.00 -0.04 0.97 1.05 1keyB1 VAL 68 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1keyB1 LYS 69 H 0.06 0.28 -0.62 -0.55 8.42 7.59 1keyB1 LYS 69 HA 0.02 0.24 0.39 -0.75 4.32 4.22 1keyB1 LYS 69 HB2 0.02 0.27 0.22 -0.04 1.87 2.34 1keyB1 LYS 69 HB3 -0.00 -0.08 -0.03 -0.04 1.79 1.64 1keyB1 LYS 69 HG2 0.02 -0.12 -0.11 -0.04 1.46 1.21 1keyB1 LYS 69 HG3 0.07 0.23 -0.06 -0.04 1.46 1.66 1keyB1 LYS 69 HD2 0.04 -0.01 0.06 -0.04 1.69 1.73 1keyB1 LYS 69 HD3 0.01 -0.08 0.04 -0.04 1.68 1.60 1keyB1 LYS 69 HE2 0.02 0.14 0.03 -0.04 2.99 3.14 1keyB1 LYS 69 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 1keyB1 THR 70 H -0.03 0.32 -0.08 -0.55 8.28 7.94 1keyB1 THR 70 HA -0.07 0.10 0.53 -0.75 4.39 4.20 1keyB1 THR 70 HB -0.14 -0.04 0.05 -0.04 4.32 4.14 1keyB1 THR 70 HG23 -0.06 0.04 0.06 -0.04 1.22 1.21 1keyB1 HIS 71 H 0.01 0.65 -0.07 -0.55 8.41 8.45 1keyB1 HIS 71 HA -0.05 0.04 0.52 -0.75 4.63 4.38 1keyB1 HIS 71 HB2 -0.03 0.15 0.14 -0.04 3.26 3.49 1keyB1 HIS 71 HB3 -0.04 -0.06 -0.03 -0.04 3.20 3.03 1keyB1 HIS 71 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.78 1keyB1 HIS 71 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 1keyB1 LEU 72 H -0.02 0.48 -0.35 -0.55 8.37 7.94 1keyB1 LEU 72 HA -0.27 -0.03 0.55 -0.75 4.35 3.84 1keyB1 LEU 72 HB2 -0.08 0.38 0.22 -0.04 1.64 2.12 1keyB1 LEU 72 HB3 -0.25 -0.04 -0.06 -0.04 1.64 1.25 1keyB1 LEU 72 HG -0.08 -0.05 0.03 -0.04 1.64 1.49 1keyB1 LEU 72 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1keyB1 LEU 72 HD23 -0.49 -0.05 -0.00 -0.04 0.89 0.30 1keyB1 THR 73 H -0.10 0.37 -0.27 -0.55 8.28 7.74 1keyB1 THR 73 HA -0.15 0.09 0.59 -0.75 4.39 4.16 1keyB1 THR 73 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 1keyB1 THR 73 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 1keyB1 SER 74 H -0.09 0.18 -0.57 -0.55 8.46 7.43 1keyB1 SER 74 HA -0.07 0.11 0.58 -0.75 4.49 4.36 1keyB1 SER 74 HB2 -0.05 0.08 0.13 -0.04 3.95 4.06 1keyB1 SER 74 HB3 -0.00 0.13 0.26 -0.04 3.93 4.28 1keyB1 LEU 75 H -0.11 0.72 0.10 -0.55 8.37 8.54 1keyB1 LEU 75 HA -0.04 -0.02 0.36 -0.75 4.35 3.91 1keyB1 LEU 75 HB2 -0.13 0.05 0.14 -0.04 1.64 1.66 1keyB1 LEU 75 HB3 -0.40 0.13 0.09 -0.04 1.64 1.42 1keyB1 LEU 75 HG -0.01 -0.03 -0.04 -0.04 1.64 1.51 1keyB1 LEU 75 HD13 0.08 -0.03 0.05 -0.04 0.93 0.99 1keyB1 LEU 75 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.22 1keyB1 LYS 76 H -0.23 0.15 -1.09 -0.55 8.42 6.70 1keyB1 LYS 76 HA -0.30 -0.01 0.37 -0.75 4.32 3.63 1keyB1 LYS 76 HB2 -0.26 0.13 0.13 -0.04 1.87 1.82 1keyB1 LYS 76 HB3 -0.16 0.26 -0.02 -0.04 1.79 1.84 1keyB1 LYS 76 HG2 -0.15 -0.01 0.09 -0.04 1.46 1.36 1keyB1 LYS 76 HG3 -0.04 -0.11 0.06 -0.04 1.46 1.32 1keyB1 LYS 76 HD2 -0.04 0.01 0.07 -0.04 1.69 1.69 1keyB1 LYS 76 HD3 -0.06 0.07 0.04 -0.04 1.68 1.68 1keyB1 LYS 76 HE2 0.05 -0.16 0.14 -0.04 2.99 2.98 1keyB1 LYS 76 HE3 0.00 0.05 0.07 -0.04 2.99 3.08 1keyB1 THR 77 H -0.12 0.92 -0.38 -0.55 8.28 8.15 1keyB1 THR 77 HA -0.12 0.13 0.76 -0.75 4.39 4.39 1keyB1 THR 77 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 1keyB1 THR 77 HG23 -0.07 0.02 0.10 -0.04 1.22 1.23 1keyB1 LYS 78 H -0.05 0.29 -0.18 -0.55 8.42 7.93 1keyB1 LYS 78 HA -0.01 0.09 0.51 -0.75 4.32 4.16 1keyB1 LYS 78 HB2 0.12 0.07 0.03 -0.04 1.87 2.06 1keyB1 LYS 78 HB3 0.02 -0.07 0.14 -0.04 1.79 1.84 1keyB1 LYS 78 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.49 1keyB1 LYS 78 HG3 0.02 -0.07 -0.15 -0.04 1.46 1.22 1keyB1 LYS 78 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1keyB1 LYS 78 HD3 -0.01 0.03 -0.24 -0.04 1.68 1.41 1keyB1 LYS 78 HE2 -0.01 0.04 -0.17 -0.04 2.99 2.81 1keyB1 LYS 78 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.86 1keyB1 PHE 79 H -0.22 0.31 -0.37 -0.55 8.34 7.50 1keyB1 PHE 79 HA -0.04 0.15 0.63 -0.75 4.62 4.61 1keyB1 PHE 79 HB2 -0.12 -0.01 0.01 -0.04 3.15 2.98 1keyB1 PHE 79 HB3 -0.22 0.01 -0.34 -0.04 3.06 2.47 1keyB1 PHE 79 HD2 0.17 0.07 -0.33 -0.04 7.28 7.16 1keyB1 PHE 79 HE2 0.26 -0.02 -0.24 -0.04 7.38 7.34 1keyB1 PHE 79 HZ 0.23 -0.03 -0.07 -0.04 7.32 7.40 1keyB1 PRO 80 HA -0.01 0.12 0.60 -0.51 4.44 4.63 1keyB1 PRO 80 HB2 0.14 -0.06 0.04 -0.04 2.28 2.36 1keyB1 PRO 80 HB3 0.09 0.09 0.08 -0.04 2.02 2.25 1keyB1 PRO 80 HG2 0.32 -0.07 0.14 -0.04 2.03 2.38 1keyB1 PRO 80 HG3 0.19 0.07 0.07 -0.04 2.03 2.32 1keyB1 PRO 80 HD2 0.36 0.10 0.18 -0.04 3.68 4.27 1keyB1 PRO 80 HD3 0.15 0.19 0.12 -0.04 3.65 4.07 1keyB1 ALA 81 H -0.06 0.29 0.21 -0.55 8.40 8.29 1keyB1 ALA 81 HA 0.16 0.11 0.31 -0.75 4.34 4.16 1keyB1 ALA 81 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1keyB1 GLU 82 H 0.17 0.11 -0.33 -0.55 8.60 8.01 1keyB1 GLU 82 HA 0.22 0.07 0.51 -0.75 4.29 4.33 1keyB1 GLU 82 HB2 0.14 0.04 -0.02 -0.04 2.09 2.21 1keyB1 GLU 82 HB3 0.12 0.01 0.14 -0.04 1.99 2.22 1keyB1 GLU 82 HG2 0.08 0.04 0.01 -0.04 2.34 2.44 1keyB1 GLU 82 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 1keyB1 GLN 83 H 0.43 0.80 -0.34 -0.55 8.47 8.81 1keyB1 GLN 83 HA 0.23 0.15 0.84 -0.75 4.36 4.83 1keyB1 GLN 83 HB2 0.58 0.17 0.08 -0.04 2.15 2.93 1keyB1 GLN 83 HB3 0.31 -0.10 0.18 -0.04 2.02 2.37 1keyB1 GLN 83 HG2 0.18 0.01 -0.13 -0.04 2.40 2.43 1keyB1 GLN 83 HG3 0.27 0.01 -0.02 -0.04 2.39 2.60 1keyB1 GLN 83 HE21 0.12 0.00 0.01 -0.04 6.97 7.06 1keyB1 GLN 83 HE22 0.11 -0.00 -0.02 -0.04 7.69 7.74 1keyB1 TYR 84 H 0.49 0.36 -0.28 -0.55 8.29 8.31 1keyB1 TYR 84 HA 0.26 0.10 0.39 -0.75 4.56 4.55 1keyB1 TYR 84 HB2 0.18 0.32 0.24 -0.04 3.06 3.76 1keyB1 TYR 84 HB3 0.14 -0.11 0.19 -0.04 2.98 3.15 1keyB1 TYR 84 HD2 -1.04 0.07 -0.03 -0.04 7.15 6.11 1keyB1 TYR 84 HE2 -1.17 -0.02 0.03 -0.04 6.85 5.65 1keyB1 TYR 85 H 0.45 0.20 -0.04 -0.55 8.29 8.35 1keyB1 TYR 85 HA 0.05 0.00 0.35 -0.75 4.56 4.20 1keyB1 TYR 85 HB2 0.09 0.07 0.05 -0.04 3.06 3.23 1keyB1 TYR 85 HB3 -0.01 0.03 0.13 -0.04 2.98 3.09 1keyB1 TYR 85 HD2 0.04 0.03 0.05 -0.04 7.15 7.23 1keyB1 TYR 85 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 1keyB1 ARG 86 H -0.01 0.32 -1.08 -0.55 8.46 7.14 1keyB1 ARG 86 HA -0.21 0.11 0.65 -0.75 4.34 4.14 1keyB1 ARG 86 HB2 -0.15 -0.07 0.05 -0.04 1.90 1.68 1keyB1 ARG 86 HB3 -0.43 0.24 0.14 -0.04 1.80 1.71 1keyB1 ARG 86 HG2 -1.40 0.00 -0.16 -0.04 1.67 0.08 1keyB1 ARG 86 HG3 -0.42 -0.03 0.07 -0.04 1.67 1.26 1keyB1 ARG 86 HD2 -0.15 -0.02 0.02 -0.04 3.22 3.04 1keyB1 ARG 86 HD3 -0.26 0.02 0.02 -0.04 3.22 2.96 1keyB1 PHE 87 H -0.24 0.44 0.15 -0.55 8.34 8.13 1keyB1 PHE 87 HA -0.19 0.20 0.91 -0.75 4.62 4.78 1keyB1 PHE 87 HB2 -0.44 0.07 0.02 -0.04 3.15 2.76 1keyB1 PHE 87 HB3 -0.08 -0.05 0.10 -0.04 3.06 2.99 1keyB1 PHE 87 HD2 -0.11 0.07 0.01 -0.04 7.28 7.22 1keyB1 PHE 87 HE2 0.08 0.01 0.01 -0.04 7.38 7.43 1keyB1 PHE 87 HZ 0.07 -0.01 0.02 -0.04 7.32 7.36 1keyB1 HIS 88 H -0.57 0.37 -0.03 -0.55 8.41 7.63 1keyB1 HIS 88 HA -2.75 0.04 0.30 -0.75 4.63 1.47 1keyB1 HIS 88 HB2 -0.79 0.07 -0.03 -0.04 3.26 2.47 1keyB1 HIS 88 HB3 -0.40 0.08 -0.01 -0.04 3.20 2.82 1keyB1 HIS 88 HD2 0.25 0.06 -0.01 -0.04 6.97 7.23 1keyB1 HIS 88 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.63 1keyB1 GLU 89 H -0.42 0.19 -0.49 -0.55 8.60 7.33 1keyB1 GLU 89 HA -0.32 -0.05 0.38 -0.75 4.29 3.55 1keyB1 GLU 89 HB2 -0.33 0.08 0.04 -0.04 2.09 1.85 1keyB1 GLU 89 HB3 -0.29 0.04 -0.03 -0.04 1.99 1.68 1keyB1 GLU 89 HG2 -0.08 -0.00 -0.00 -0.04 2.34 2.22 1keyB1 GLU 89 HG3 -0.12 0.05 0.02 -0.04 2.34 2.25 1keyB1 HIS 90 H -0.52 0.66 -0.06 -0.55 8.41 7.94 1keyB1 HIS 90 HA -0.09 0.05 0.43 -0.75 4.63 4.26 1keyB1 HIS 90 HB2 -0.16 0.07 0.06 -0.04 3.26 3.19 1keyB1 HIS 90 HB3 0.04 -0.00 -0.02 -0.04 3.20 3.17 1keyB1 HIS 90 HD2 0.03 0.01 0.16 -0.04 6.97 7.13 1keyB1 HIS 90 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 1keyB1 TRP 91 H -0.81 0.34 -0.27 -0.55 7.97 6.69 1keyB1 TRP 91 HA 0.06 0.23 0.99 -0.75 4.62 5.14 1keyB1 TRP 91 HB2 0.08 -0.06 0.13 -0.04 3.23 3.34 1keyB1 TRP 91 HB3 0.07 0.05 -0.07 -0.04 3.23 3.24 1keyB1 TRP 91 HD1 -0.09 -0.11 -0.26 -0.04 7.22 6.72 1keyB1 TRP 91 HE1 -0.41 -0.06 -0.01 -0.04 10.20 9.68 1keyB1 TRP 91 HE3 0.06 -0.00 -0.12 -0.04 7.59 7.48 1keyB1 TRP 91 HZ2 -2.21 -0.06 -0.00 -0.04 7.44 5.13 1keyB1 TRP 91 HZ3 -0.34 0.03 -0.13 -0.04 7.13 6.66 1keyB1 TRP 91 HH2 -1.14 0.03 -0.04 -0.04 7.19 6.00 1keyB1 ARG 92 H -0.36 0.35 -0.13 -0.55 8.46 7.78 1keyB1 ARG 92 HA -0.11 -0.00 0.36 -0.75 4.34 3.84 1keyB1 ARG 92 HB2 -0.27 0.06 0.12 -0.04 1.90 1.77 1keyB1 ARG 92 HB3 -0.03 -0.04 0.20 -0.04 1.80 1.89 1keyB1 ARG 92 HG2 0.09 -0.01 -0.21 -0.04 1.67 1.50 1keyB1 ARG 92 HG3 0.16 -0.06 -0.03 -0.04 1.67 1.69 1keyB1 ARG 92 HD2 0.12 -0.06 -0.04 -0.04 3.22 3.20 1keyB1 ARG 92 HD3 0.04 0.05 0.01 -0.04 3.22 3.28 1keyB1 PHE 93 H 0.17 0.24 -0.02 -0.55 8.34 8.17 1keyB1 PHE 93 HA 0.04 0.01 0.31 -0.75 4.62 4.23 1keyB1 PHE 93 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 1keyB1 PHE 93 HB3 0.02 0.05 0.03 -0.04 3.06 3.13 1keyB1 PHE 93 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 1keyB1 PHE 93 HE2 0.02 0.02 -0.05 -0.04 7.38 7.34 1keyB1 PHE 93 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 1keyB1 VAL 94 H 0.24 0.14 -0.45 -0.55 8.24 7.62 1keyB1 VAL 94 HA -0.11 0.08 0.45 -0.75 4.13 3.79 1keyB1 VAL 94 HB 0.18 0.08 0.03 -0.04 2.12 2.36 1keyB1 VAL 94 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.86 1keyB1 VAL 94 HG23 0.27 0.01 0.04 -0.04 0.95 1.24 1keyB1 LEU 95 H 0.19 0.75 0.11 -0.55 8.37 8.88 1keyB1 LEU 95 HA 0.16 0.01 0.44 -0.75 4.35 4.20 1keyB1 LEU 95 HB2 0.38 0.16 0.16 -0.04 1.64 2.29 1keyB1 LEU 95 HB3 0.24 -0.01 0.16 -0.04 1.64 1.98 1keyB1 LEU 95 HG 0.24 -0.09 -0.10 -0.04 1.64 1.64 1keyB1 LEU 95 HD13 0.21 0.00 -0.02 -0.04 0.93 1.09 1keyB1 LEU 95 HD23 0.42 -0.01 -0.00 -0.04 0.89 1.26 1keyB1 GLN 96 H 0.06 0.65 -0.13 -0.55 8.47 8.49 1keyB1 GLN 96 HA 0.10 0.01 0.38 -0.75 4.36 4.09 1keyB1 GLN 96 HB2 -0.05 0.15 0.00 -0.04 2.15 2.21 1keyB1 GLN 96 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.93 1keyB1 GLN 96 HG2 0.11 -0.04 0.07 -0.04 2.40 2.50 1keyB1 GLN 96 HG3 0.10 0.07 -0.05 -0.04 2.39 2.46 1keyB1 GLN 96 HE21 0.10 -0.01 -0.10 -0.04 6.97 6.91 1keyB1 GLN 96 HE22 0.14 -0.08 -0.11 -0.04 7.69 7.60 1keyB1 ARG 97 H -0.11 0.33 -0.49 -0.55 8.46 7.64 1keyB1 ARG 97 HA 0.06 0.01 0.46 -0.75 4.34 4.12 1keyB1 ARG 97 HB2 -0.24 0.12 0.33 -0.04 1.90 2.08 1keyB1 ARG 97 HB3 -0.02 -0.03 -0.00 -0.04 1.80 1.70 1keyB1 ARG 97 HG2 -0.33 -0.04 0.03 -0.04 1.67 1.29 1keyB1 ARG 97 HG3 -0.56 -0.01 0.01 -0.04 1.67 1.06 1keyB1 ARG 97 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1keyB1 ARG 97 HD3 0.16 -0.05 -0.00 -0.04 3.22 3.29 1keyB1 LEU 98 H 0.07 0.73 0.10 -0.55 8.37 8.73 1keyB1 LEU 98 HA 0.16 0.01 0.44 -0.75 4.35 4.21 1keyB1 LEU 98 HB2 0.15 0.07 0.14 -0.04 1.64 1.96 1keyB1 LEU 98 HB3 0.25 -0.01 0.02 -0.04 1.64 1.86 1keyB1 LEU 98 HG 0.08 0.13 0.07 -0.04 1.64 1.88 1keyB1 LEU 98 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 1keyB1 LEU 98 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 1keyB1 VAL 99 H 0.14 0.61 -0.21 -0.55 8.24 8.23 1keyB1 VAL 99 HA 0.13 -0.01 0.31 -0.75 4.13 3.80 1keyB1 VAL 99 HB 0.12 0.11 0.15 -0.04 2.12 2.45 1keyB1 VAL 99 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1keyB1 VAL 99 HG23 0.18 0.05 -0.11 -0.04 0.95 1.02 1keyB1 PHE 100 H 0.22 0.49 -0.13 -0.55 8.34 8.37 1keyB1 PHE 100 HA 0.04 0.03 0.39 -0.75 4.62 4.32 1keyB1 PHE 100 HB2 -0.02 0.03 0.25 -0.04 3.15 3.38 1keyB1 PHE 100 HB3 -0.01 0.16 0.29 -0.04 3.06 3.46 1keyB1 PHE 100 HD2 -0.03 0.01 0.02 -0.04 7.28 7.23 1keyB1 PHE 100 HE2 -0.24 -0.01 -0.05 -0.04 7.38 7.04 1keyB1 PHE 100 HZ -0.33 0.02 -0.06 -0.04 7.32 6.90 1keyB1 LEU 101 H -0.01 0.67 -0.11 -0.55 8.37 8.37 1keyB1 LEU 101 HA -0.48 0.01 0.40 -0.75 4.35 3.52 1keyB1 LEU 101 HB2 0.15 0.04 0.14 -0.04 1.64 1.93 1keyB1 LEU 101 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1keyB1 LEU 101 HG -0.00 0.18 0.00 -0.04 1.64 1.78 1keyB1 LEU 101 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1keyB1 LEU 101 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 1keyB1 ALA 102 H 0.16 0.85 0.01 -0.55 8.40 8.87 1keyB1 ALA 102 HA -0.11 0.01 0.40 -0.75 4.34 3.89 1keyB1 ALA 102 HB3 -0.16 0.01 0.10 -0.04 1.41 1.31 1keyB1 ALA 103 H 0.06 0.75 -0.13 -0.55 8.40 8.53 1keyB1 ALA 103 HA 0.10 -0.09 0.42 -0.75 4.34 4.01 1keyB1 ALA 103 HB3 0.13 0.02 0.06 -0.04 1.41 1.57 1keyB1 PHE 104 H 0.06 0.55 -0.26 -0.55 8.34 8.15 1keyB1 PHE 104 HA 0.03 -0.00 0.47 -0.75 4.62 4.37 1keyB1 PHE 104 HB2 -0.47 0.08 0.11 -0.04 3.15 2.84 1keyB1 PHE 104 HB3 -0.30 0.12 0.18 -0.04 3.06 3.03 1keyB1 PHE 104 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 1keyB1 PHE 104 HE2 0.04 -0.00 -0.13 -0.04 7.38 7.24 1keyB1 PHE 104 HZ -0.02 0.03 -0.10 -0.04 7.32 7.19 1keyB1 VAL 105 H 0.01 0.61 -0.04 -0.55 8.24 8.27 1keyB1 VAL 105 HA -0.23 0.03 0.43 -0.75 4.13 3.60 1keyB1 VAL 105 HB 0.03 0.13 0.18 -0.04 2.12 2.42 1keyB1 VAL 105 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1keyB1 VAL 105 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 1keyB1 VAL 106 H 0.00 0.57 -0.09 -0.55 8.24 8.17 1keyB1 VAL 106 HA -0.04 0.01 0.42 -0.75 4.13 3.77 1keyB1 VAL 106 HB 0.05 0.08 0.18 -0.04 2.12 2.40 1keyB1 VAL 106 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1keyB1 VAL 106 HG23 -0.02 0.01 0.01 -0.04 0.95 0.92 1keyB1 TYR 107 H 0.14 0.66 -0.13 -0.55 8.29 8.41 1keyB1 TYR 107 HA -0.11 -0.10 0.44 -0.75 4.56 4.03 1keyB1 TYR 107 HB2 -0.04 0.05 0.10 -0.04 3.06 3.13 1keyB1 TYR 107 HB3 0.05 0.10 0.11 -0.04 2.98 3.20 1keyB1 TYR 107 HD2 -0.41 0.04 -0.31 -0.04 7.15 6.42 1keyB1 TYR 107 HE2 -0.60 0.03 -0.13 -0.04 6.85 6.12 1keyB1 LEU 108 H -0.09 0.51 -0.23 -0.55 8.37 8.01 1keyB1 LEU 108 HA -0.11 0.02 0.42 -0.75 4.35 3.93 1keyB1 LEU 108 HB2 -0.25 0.07 0.13 -0.04 1.64 1.55 1keyB1 LEU 108 HB3 -0.21 -0.07 -0.01 -0.04 1.64 1.31 1keyB1 LEU 108 HG -0.62 0.16 0.03 -0.04 1.64 1.17 1keyB1 LEU 108 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.17 1keyB1 LEU 108 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.64 1keyB1 GLU 109 H -0.13 0.41 -0.16 -0.55 8.60 8.17 1keyB1 GLU 109 HA -0.10 0.07 0.65 -0.75 4.29 4.15 1keyB1 GLU 109 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.02 1keyB1 GLU 109 HB3 -0.08 0.02 0.19 -0.04 1.99 2.08 1keyB1 GLU 109 HG2 -0.07 0.03 -0.31 -0.04 2.34 1.95 1keyB1 GLU 109 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.20 1keyB1 THR 110 H -0.14 0.69 0.16 -0.55 8.28 8.44 1keyB1 THR 110 HA -0.12 0.20 0.74 -0.75 4.39 4.46 1keyB1 THR 110 HB -0.06 -0.03 0.03 -0.04 4.32 4.21 1keyB1 THR 110 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.10 1keyB1 GLU 111 H -0.45 0.39 0.03 -0.55 8.60 8.02 1keyB1 GLU 111 HA -1.67 0.11 0.36 -0.75 4.29 2.33 1keyB1 GLU 111 HB2 -0.31 0.10 -0.45 -0.04 2.09 1.38 1keyB1 GLU 111 HB3 -0.29 -0.09 0.22 -0.04 1.99 1.79 1keyB1 GLU 111 HG2 -0.74 -0.08 0.01 -0.04 2.34 1.49 1keyB1 GLU 111 HG3 -0.65 0.21 -0.03 -0.04 2.34 1.82 1keyB1 THR 112 H -0.18 0.10 -0.28 -0.55 8.28 7.37 1keyB1 THR 112 HA 0.12 0.19 0.77 -0.75 4.39 4.72 1keyB1 THR 112 HB 0.11 -0.06 -0.02 -0.04 4.32 4.31 1keyB1 THR 112 HG23 0.01 0.09 -0.26 -0.04 1.22 1.01 1keyB1 LEU 113 H 0.33 0.16 0.04 -0.55 8.37 8.36 1keyB1 LEU 113 HA 0.34 0.13 0.72 -0.75 4.35 4.78 1keyB1 LEU 113 HB2 0.65 0.03 -0.01 -0.04 1.64 2.27 1keyB1 LEU 113 HB3 0.31 -0.03 0.11 -0.04 1.64 1.98 1keyB1 LEU 113 HG 0.27 0.16 -0.25 -0.04 1.64 1.77 1keyB1 LEU 113 HD13 0.23 -0.03 -0.03 -0.04 0.93 1.06 1keyB1 LEU 113 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1keyB1 VAL 114 H 0.18 0.17 0.12 -0.55 8.24 8.16 1keyB1 VAL 114 HA 0.10 0.02 0.30 -0.75 4.13 3.80 1keyB1 VAL 114 HB 0.19 -0.01 -0.17 -0.04 2.12 2.09 1keyB1 VAL 114 HG13 0.05 0.00 -0.11 -0.04 0.97 0.88 1keyB1 VAL 114 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 1keyB1 THR 115 H 0.08 0.06 0.14 -0.55 8.28 8.01 1keyB1 THR 115 HA 0.07 0.24 0.56 -0.75 4.39 4.51 1keyB1 THR 115 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1keyB1 THR 115 HG23 0.03 0.06 0.04 -0.04 1.22 1.31 1keyB1 ARG 116 H -0.32 0.21 0.14 -0.55 8.46 7.93 1keyB1 ARG 116 HA -0.18 0.13 0.37 -0.75 4.34 3.91 1keyB1 ARG 116 HB2 -1.06 0.06 0.11 -0.04 1.90 0.96 1keyB1 ARG 116 HB3 -0.31 -0.04 0.13 -0.04 1.80 1.54 1keyB1 ARG 116 HG2 -0.10 -0.01 -0.15 -0.04 1.67 1.37 1keyB1 ARG 116 HG3 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1keyB1 ARG 116 HD2 0.02 0.16 -0.16 -0.04 3.22 3.21 1keyB1 ARG 116 HD3 -0.34 -0.02 -0.02 -0.04 3.22 2.79 1keyB1 GLU 117 H -0.09 0.10 -0.09 -0.55 8.60 7.98 1keyB1 GLU 117 HA -0.01 0.09 0.39 -0.75 4.29 4.01 1keyB1 GLU 117 HB2 -0.01 0.11 -0.07 -0.04 2.09 2.08 1keyB1 GLU 117 HB3 -0.03 0.02 0.07 -0.04 1.99 2.02 1keyB1 GLU 117 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.20 1keyB1 GLU 117 HG3 -0.03 0.12 0.01 -0.04 2.34 2.40 1keyB1 ALA 118 H 0.00 0.04 -0.36 -0.55 8.40 7.54 1keyB1 ALA 118 HA -0.00 0.13 0.44 -0.75 4.34 4.15 1keyB1 ALA 118 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1keyB1 VAL 119 H 0.05 0.38 -0.36 -0.55 8.24 7.75 1keyB1 VAL 119 HA -0.01 0.07 0.38 -0.75 4.13 3.82 1keyB1 VAL 119 HB 0.14 0.23 0.14 -0.04 2.12 2.59 1keyB1 VAL 119 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 1keyB1 VAL 119 HG23 0.19 0.05 -0.08 -0.04 0.95 1.07 1keyB1 THR 120 H 0.04 0.28 -0.31 -0.55 8.28 7.74 1keyB1 THR 120 HA 0.06 -0.00 0.29 -0.75 4.39 3.98 1keyB1 THR 120 HB 0.06 0.04 -0.37 -0.04 4.32 4.00 1keyB1 THR 120 HG23 0.07 0.02 -0.10 -0.04 1.22 1.16 1keyB1 GLU 121 H 0.00 0.25 -0.30 -0.55 8.60 8.01 1keyB1 GLU 121 HA 0.00 0.16 0.42 -0.75 4.29 4.12 1keyB1 GLU 121 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 1keyB1 GLU 121 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1keyB1 GLU 121 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1keyB1 GLU 121 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1keyB1 ILE 122 H -0.05 0.23 -0.50 -0.55 8.25 7.38 1keyB1 ILE 122 HA -0.09 0.12 0.57 -0.75 4.18 4.02 1keyB1 ILE 122 HB -0.21 0.07 0.15 -0.04 1.89 1.86 1keyB1 ILE 122 HG12 -0.15 0.00 -0.01 -0.04 1.49 1.29 1keyB1 ILE 122 HG13 -0.09 0.11 0.00 -0.04 1.21 1.19 1keyB1 ILE 122 HG23 -0.73 -0.02 -0.09 -0.04 0.93 0.05 1keyB1 ILE 122 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.57 1keyB1 LEU 123 H -0.01 0.37 -0.06 -0.55 8.37 8.12 1keyB1 LEU 123 HA 0.11 0.11 0.48 -0.75 4.35 4.30 1keyB1 LEU 123 HB2 0.07 -0.05 0.01 -0.04 1.64 1.63 1keyB1 LEU 123 HB3 0.09 -0.03 0.08 -0.04 1.64 1.73 1keyB1 LEU 123 HG 0.04 0.24 -0.00 -0.04 1.64 1.87 1keyB1 LEU 123 HD13 0.13 -0.04 -0.11 -0.04 0.93 0.87 1keyB1 LEU 123 HD23 0.19 0.00 -0.13 -0.04 0.89 0.91 1keyB1 GLY 124 H 0.01 0.19 -0.78 -0.55 8.43 7.30 1keyB1 GLY 124 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1keyB1 GLY 124 HA3 0.01 0.03 0.48 -0.51 4.01 4.01 1keyB1 ILE 125 H 0.04 0.06 -0.34 -0.55 8.25 7.46 1keyB1 ILE 125 HA 0.04 0.20 0.85 -0.75 4.18 4.51 1keyB1 ILE 125 HB 0.17 0.15 0.14 -0.04 1.89 2.31 1keyB1 ILE 125 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.40 1keyB1 ILE 125 HG13 0.09 -0.06 -0.14 -0.04 1.21 1.06 1keyB1 ILE 125 HG23 0.06 0.01 -0.15 -0.04 0.93 0.82 1keyB1 ILE 125 HD13 0.19 -0.04 -0.24 -0.04 0.88 0.76 1keyB1 GLU 126 H 0.11 0.38 0.23 -0.55 8.60 8.78 1keyB1 GLU 126 HA 0.04 0.20 0.91 -0.75 4.29 4.69 1keyB1 GLU 126 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 1keyB1 GLU 126 HB3 0.03 0.03 -0.12 -0.04 1.99 1.90 1keyB1 GLU 126 HG2 0.10 0.05 -0.05 -0.04 2.34 2.39 1keyB1 GLU 126 HG3 0.05 0.05 -0.13 -0.04 2.34 2.27 1keyB1 PRO 127 HA 0.03 0.01 0.37 -0.51 4.44 4.34 1keyB1 PRO 127 HB2 -0.01 -0.13 0.09 -0.04 2.28 2.19 1keyB1 PRO 127 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1keyB1 PRO 127 HG2 0.00 0.05 -0.14 -0.04 2.03 1.90 1keyB1 PRO 127 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1keyB1 PRO 127 HD2 0.02 0.19 0.13 -0.04 3.68 3.98 1keyB1 PRO 127 HD3 0.02 0.15 0.11 -0.04 3.65 3.89 1keyB1 ASP 128 H -0.02 0.10 0.10 -0.55 8.40 8.04 1keyB1 ASP 128 HA -0.13 0.10 0.32 -0.75 4.63 4.16 1keyB1 ASP 128 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 1keyB1 ASP 128 HB3 -0.09 0.02 0.08 -0.04 2.70 2.67 1keyB1 ARG 129 H -0.02 -0.00 -0.58 -0.55 8.46 7.30 1keyB1 ARG 129 HA -0.03 0.15 0.66 -0.75 4.34 4.37 1keyB1 ARG 129 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1keyB1 ARG 129 HB3 -0.01 0.05 0.14 -0.04 1.80 1.94 1keyB1 ARG 129 HG2 -0.02 -0.11 -0.13 -0.04 1.67 1.37 1keyB1 ARG 129 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 1keyB1 ARG 129 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1keyB1 ARG 129 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 1keyB1 GLU 130 H -0.02 0.25 -0.59 -0.55 8.60 7.70 1keyB1 GLU 130 HA 0.01 -0.02 0.30 -0.75 4.29 3.82 1keyB1 GLU 130 HB2 0.01 0.27 -0.14 -0.04 2.09 2.18 1keyB1 GLU 130 HB3 0.02 -0.00 -0.15 -0.04 1.99 1.82 1keyB1 GLU 130 HG2 0.02 0.07 -0.15 -0.04 2.34 2.24 1keyB1 GLU 130 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1keyB1 LYS 131 H 0.01 0.09 0.05 -0.55 8.42 8.01 1keyB1 LYS 131 HA 0.04 -0.04 0.33 -0.75 4.32 3.90 1keyB1 GLY 132 H 0.17 0.10 0.12 -0.55 8.43 8.27 1keyB1 GLY 132 HA2 0.13 -0.00 0.36 -0.51 4.01 3.99 1keyB1 GLY 132 HA3 0.13 0.13 0.58 -0.51 4.01 4.35 1keyB1 PHE 133 H 0.25 0.23 0.18 -0.55 8.34 8.45 1keyB1 PHE 133 HA 0.05 0.10 0.96 -0.75 4.62 4.97 1keyB1 PHE 133 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 1keyB1 PHE 133 HB3 -0.01 -0.03 0.06 -0.04 3.06 3.04 1keyB1 PHE 133 HD2 -0.02 -0.00 -0.11 -0.04 7.28 7.11 1keyB1 PHE 133 HE2 -0.44 -0.01 -0.08 -0.04 7.38 6.81 1keyB1 PHE 133 HZ -3.05 -0.05 -0.06 -0.04 7.32 4.12 1keyB1 HIS 134 H -1.25 0.12 0.16 -0.55 8.41 6.90 1keyB1 HIS 134 HA -0.00 0.41 0.98 -0.75 4.63 5.26 1keyB1 HIS 134 HB2 -0.13 -0.12 -0.18 -0.04 3.26 2.79 1keyB1 HIS 134 HB3 -0.08 0.18 -0.21 -0.04 3.20 3.05 1keyB1 HIS 134 HD2 -0.33 -0.10 -0.09 -0.04 6.97 6.40 1keyB1 HIS 134 HE1 -0.04 0.15 0.09 -0.04 7.75 7.91 1keyB1 LEU 135 H 0.12 0.22 -0.01 -0.55 8.37 8.16 1keyB1 LEU 135 HA 0.20 0.14 0.80 -0.75 4.35 4.74 1keyB1 LEU 135 HB2 0.16 0.09 -0.10 -0.04 1.64 1.74 1keyB1 LEU 135 HB3 0.12 -0.02 0.09 -0.04 1.64 1.78 1keyB1 LEU 135 HG 0.21 -0.05 -0.20 -0.04 1.64 1.57 1keyB1 LEU 135 HD13 0.23 0.00 -0.13 -0.04 0.93 0.99 1keyB1 LEU 135 HD23 0.20 0.03 -0.10 -0.04 0.89 0.98 1keyB1 ASP 136 H 0.24 0.21 0.01 -0.55 8.40 8.31 1keyB1 ASP 136 HA 0.16 0.10 0.42 -0.75 4.63 4.57 1keyB1 ASP 136 HB2 0.36 0.13 0.08 -0.04 2.71 3.23 1keyB1 ASP 136 HB3 0.28 0.03 0.12 -0.04 2.70 3.09 1keyB1 VAL 137 H 0.09 0.21 0.18 -0.55 8.24 8.16 1keyB1 VAL 137 HA 0.12 0.12 0.37 -0.75 4.13 3.99 1keyB1 VAL 137 HB 0.05 -0.01 0.04 -0.04 2.12 2.17 1keyB1 VAL 137 HG13 0.05 0.02 0.00 -0.04 0.97 1.00 1keyB1 VAL 137 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 1keyB1 GLU 138 H 0.12 0.09 -0.21 -0.55 8.60 8.04 1keyB1 GLU 138 HA 0.12 0.10 0.41 -0.75 4.29 4.16 1keyB1 GLU 138 HB2 0.11 -0.03 0.06 -0.04 2.09 2.19 1keyB1 GLU 138 HB3 0.11 0.06 -0.09 -0.04 1.99 2.03 1keyB1 GLU 138 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1keyB1 GLU 138 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 1keyB1 ASP 139 H 0.20 0.17 -0.29 -0.55 8.40 7.93 1keyB1 ASP 139 HA 0.16 0.08 0.44 -0.75 4.63 4.55 1keyB1 ASP 139 HB2 0.25 0.11 0.02 -0.04 2.71 3.05 1keyB1 ASP 139 HB3 0.21 0.04 -0.09 -0.04 2.70 2.82 1keyB1 TYR 140 H 0.28 0.36 -0.22 -0.55 8.29 8.16 1keyB1 TYR 140 HA 0.12 0.06 0.36 -0.75 4.56 4.34 1keyB1 TYR 140 HB2 0.09 0.02 -0.00 -0.04 3.06 3.13 1keyB1 TYR 140 HB3 0.07 0.05 0.12 -0.04 2.98 3.19 1keyB1 TYR 140 HD2 0.05 0.02 -0.11 -0.04 7.15 7.07 1keyB1 TYR 140 HE2 0.03 0.08 -0.27 -0.04 6.85 6.65 1keyB1 LEU 141 H 0.24 0.62 -0.08 -0.55 8.37 8.61 1keyB1 LEU 141 HA 0.10 0.06 0.33 -0.75 4.35 4.09 1keyB1 LEU 141 HB2 0.18 0.11 0.16 -0.04 1.64 2.05 1keyB1 LEU 141 HB3 0.28 -0.01 -0.05 -0.04 1.64 1.82 1keyB1 LEU 141 HG 0.11 0.03 -0.01 -0.04 1.64 1.73 1keyB1 LEU 141 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1keyB1 LEU 141 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 1keyB1 SER 142 H 0.11 0.37 -0.37 -0.55 8.46 8.03 1keyB1 SER 142 HA 0.05 0.02 0.41 -0.75 4.49 4.22 1keyB1 SER 142 HB2 0.08 0.12 0.16 -0.04 3.95 4.27 1keyB1 SER 142 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1keyB1 GLY 143 H 0.04 0.55 -0.05 -0.55 8.43 8.43 1keyB1 GLY 143 HA2 0.06 0.08 0.50 -0.51 4.01 4.14 1keyB1 GLY 143 HA3 0.06 0.03 0.34 -0.51 4.01 3.92 1keyB1 VAL 144 H -0.06 0.44 -0.41 -0.55 8.24 7.65 1keyB1 VAL 144 HA 0.04 0.05 0.45 -0.75 4.13 3.91 1keyB1 VAL 144 HB 0.04 0.12 0.11 -0.04 2.12 2.34 1keyB1 VAL 144 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.95 1keyB1 VAL 144 HG23 -0.48 0.02 -0.08 -0.04 0.95 0.37 1keyB1 LEU 145 H 0.04 0.40 -0.15 -0.55 8.37 8.12 1keyB1 LEU 145 HA -0.06 0.03 0.43 -0.75 4.35 4.00 1keyB1 LEU 145 HB2 -0.04 0.09 0.20 -0.04 1.64 1.85 1keyB1 LEU 145 HB3 -0.10 -0.01 -0.03 -0.04 1.64 1.45 1keyB1 LEU 145 HG -0.10 0.15 0.02 -0.04 1.64 1.67 1keyB1 LEU 145 HD13 -0.12 -0.04 -0.18 -0.04 0.93 0.55 1keyB1 LEU 145 HD23 -0.63 -0.00 -0.01 -0.04 0.89 0.20 1keyB1 ILE 146 H -0.06 0.58 -0.11 -0.55 8.25 8.11 1keyB1 ILE 146 HA -0.23 0.02 0.37 -0.75 4.18 3.59 1keyB1 ILE 146 HB -0.23 0.12 0.17 -0.04 1.89 1.92 1keyB1 ILE 146 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.22 1keyB1 ILE 146 HG13 -0.10 0.20 0.07 -0.04 1.21 1.34 1keyB1 ILE 146 HG23 -1.05 -0.01 -0.08 -0.04 0.93 -0.26 1keyB1 ILE 146 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 1keyB1 LEU 147 H 0.05 0.52 -0.22 -0.55 8.37 8.19 1keyB1 LEU 147 HA 0.24 -0.01 0.39 -0.75 4.35 4.21 1keyB1 LEU 147 HB2 0.35 0.04 0.12 -0.04 1.64 2.11 1keyB1 LEU 147 HB3 0.16 0.15 0.16 -0.04 1.64 2.07 1keyB1 LEU 147 HG 0.15 -0.01 -0.30 -0.04 1.64 1.43 1keyB1 LEU 147 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 1keyB1 LEU 147 HD23 0.24 -0.01 -0.10 -0.04 0.89 0.98 1keyB1 ALA 148 H 0.02 0.48 -0.32 -0.55 8.40 8.04 1keyB1 ALA 148 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1keyB1 ALA 148 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1keyB1 SER 149 H -0.10 0.45 -0.34 -0.55 8.46 7.93 1keyB1 SER 149 HA -0.06 -0.00 0.49 -0.75 4.49 4.17 1keyB1 SER 149 HB2 -0.15 0.11 0.20 -0.04 3.95 4.07 1keyB1 SER 149 HB3 -0.16 -0.01 -0.00 -0.04 3.93 3.71 1keyB1 GLU 150 H -0.16 0.51 0.02 -0.55 8.60 8.42 1keyB1 GLU 150 HA -0.13 0.02 0.44 -0.75 4.29 3.87 1keyB1 GLU 150 HB2 -0.21 0.01 0.09 -0.04 2.09 1.94 1keyB1 GLU 150 HB3 -0.15 0.09 0.14 -0.04 1.99 2.04 1keyB1 GLU 150 HG2 -0.98 0.01 -0.04 -0.04 2.34 1.29 1keyB1 GLU 150 HG3 -0.25 -0.02 -0.14 -0.04 2.34 1.89 1keyB1 LEU 151 H -0.03 0.70 -0.12 -0.55 8.37 8.37 1keyB1 LEU 151 HA 0.08 0.01 0.34 -0.75 4.35 4.03 1keyB1 LEU 151 HB2 -0.00 0.09 0.02 -0.04 1.64 1.71 1keyB1 LEU 151 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 1keyB1 LEU 151 HG -0.06 0.20 -0.01 -0.04 1.64 1.74 1keyB1 LEU 151 HD13 -0.63 -0.01 -0.10 -0.04 0.93 0.15 1keyB1 LEU 151 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1keyB1 SER 152 H 0.01 0.43 -0.31 -0.55 8.46 8.04 1keyB1 SER 152 HA 0.05 0.02 0.56 -0.75 4.49 4.37 1keyB1 SER 152 HB2 0.02 -0.08 0.12 -0.04 3.95 3.98 1keyB1 SER 152 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 1keyB1 ARG 153 H -0.00 0.48 -0.14 -0.55 8.46 8.25 1keyB1 ARG 153 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1keyB1 ARG 153 HB2 -0.09 -0.01 0.14 -0.04 1.90 1.89 1keyB1 ARG 153 HB3 -0.10 0.20 0.23 -0.04 1.80 2.09 1keyB1 ARG 153 HG2 -0.28 -0.00 -0.18 -0.04 1.67 1.17 1keyB1 ARG 153 HG3 -0.11 -0.05 0.06 -0.04 1.67 1.54 1keyB1 ARG 153 HD2 -0.21 -0.03 0.01 -0.04 3.22 2.95 1keyB1 ARG 153 HD3 -0.55 0.00 0.01 -0.04 3.22 2.64 1keyB1 LEU 154 H 0.17 0.55 -0.13 -0.55 8.37 8.41 1keyB1 LEU 154 HA 0.39 0.02 0.36 -0.75 4.35 4.36 1keyB1 LEU 154 HB2 0.32 0.04 0.02 -0.04 1.64 1.98 1keyB1 LEU 154 HB3 0.19 0.08 0.10 -0.04 1.64 1.96 1keyB1 LEU 154 HG 0.20 -0.04 -0.18 -0.04 1.64 1.58 1keyB1 LEU 154 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.53 1keyB1 LEU 154 HD23 0.22 -0.00 -0.07 -0.04 0.89 0.99 1keyB1 SER 155 H 0.13 0.51 -0.21 -0.55 8.46 8.34 1keyB1 SER 155 HA 0.16 -0.01 0.38 -0.75 4.49 4.28 1keyB1 SER 155 HB2 0.10 -0.09 0.08 -0.04 3.95 4.00 1keyB1 SER 155 HB3 0.12 0.04 0.13 -0.04 3.93 4.17 1keyB1 VAL 156 H 0.10 0.37 -0.21 -0.55 8.24 7.95 1keyB1 VAL 156 HA 0.06 -0.00 0.38 -0.75 4.13 3.81 1keyB1 VAL 156 HB 0.08 0.21 0.18 -0.04 2.12 2.55 1keyB1 VAL 156 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.85 1keyB1 VAL 156 HG23 0.05 0.01 0.06 -0.04 0.95 1.03 1keyB1 ASN 157 H 0.18 0.45 -0.10 -0.55 8.53 8.51 1keyB1 ASN 157 HA 0.14 -0.01 0.46 -0.75 4.76 4.59 1keyB1 ASN 157 HB2 0.32 0.07 0.09 -0.04 2.88 3.31 1keyB1 ASN 157 HB3 0.24 -0.01 0.02 -0.04 2.79 3.00 1keyB1 ASN 157 HD21 0.10 -0.05 0.04 -0.04 7.03 7.08 1keyB1 ASN 157 HD22 0.58 -0.05 0.01 -0.04 7.74 8.23 1keyB1 SER 158 H 0.23 0.56 -0.23 -0.55 8.46 8.48 1keyB1 SER 158 HA 0.06 0.01 0.44 -0.75 4.49 4.25 1keyB1 SER 158 HB2 0.15 0.15 0.21 -0.04 3.95 4.42 1keyB1 SER 158 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 1keyB1 VAL 159 H 0.10 0.46 -0.17 -0.55 8.24 8.08 1keyB1 VAL 159 HA 0.22 0.06 0.22 -0.75 4.13 3.88 1keyB1 VAL 159 HB 0.03 0.15 0.15 -0.04 2.12 2.41 1keyB1 VAL 159 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 1keyB1 VAL 159 HG23 -0.04 0.06 0.05 -0.04 0.95 0.98 1keyB1 THR 160 H 0.08 0.39 -0.12 -0.55 8.28 8.08 1keyB1 THR 160 HA 0.08 0.05 0.48 -0.75 4.39 4.24 1keyB1 THR 160 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 1keyB1 THR 160 HG23 0.08 0.10 0.13 -0.04 1.22 1.49 1keyB1 ALA 161 H 0.04 0.35 -0.66 -0.55 8.40 7.58 1keyB1 ALA 161 HA -0.02 0.07 0.75 -0.75 4.34 4.40 1keyB1 ALA 161 HB3 -0.08 -0.01 0.17 -0.04 1.41 1.45 1keyB1 GLY 162 H 0.03 0.47 -0.45 -0.55 8.43 7.94 1keyB1 GLY 162 HA2 -0.33 0.02 0.33 -0.51 4.01 3.52 1keyB1 GLY 162 HA3 -0.23 0.04 0.45 -0.51 4.01 3.76 1keyB1 ASP 163 H -0.20 0.31 -0.48 -0.55 8.40 7.48 1keyB1 ASP 163 HA -0.18 -0.00 0.53 -0.75 4.63 4.22 1keyB1 ASP 163 HB2 -0.39 0.10 0.13 -0.04 2.71 2.50 1keyB1 ASP 163 HB3 -0.27 0.03 0.18 -0.04 2.70 2.61 1keyB1 TYR 164 H -0.08 0.24 0.25 -0.55 8.29 8.15 1keyB1 TYR 164 HA -0.09 0.18 0.73 -0.75 4.56 4.63 1keyB1 TYR 164 HB2 -0.23 0.00 0.11 -0.04 3.06 2.90 1keyB1 TYR 164 HB3 -0.23 -0.01 0.17 -0.04 2.98 2.87 1keyB1 TYR 164 HD2 -0.89 -0.01 -0.52 -0.04 7.15 5.69 1keyB1 TYR 164 HE2 -0.51 0.15 0.01 -0.04 6.85 6.46 1keyB1 SER 165 H 0.06 0.02 -0.25 -0.55 8.46 7.74 1keyB1 SER 165 HA 0.14 0.25 0.90 -0.75 4.49 5.02 1keyB1 SER 165 HB2 0.07 0.02 0.01 -0.04 3.95 4.00 1keyB1 SER 165 HB3 0.06 0.00 0.04 -0.04 3.93 3.99 1keyB1 ARG 166 H 0.10 0.10 -0.02 -0.55 8.46 8.09 1keyB1 ARG 166 HA 0.18 0.08 0.43 -0.75 4.34 4.27 1keyB1 ARG 166 HB2 0.16 0.04 0.11 -0.04 1.90 2.17 1keyB1 ARG 166 HB3 0.22 0.02 -0.09 -0.04 1.80 1.91 1keyB1 ARG 166 HG2 0.12 0.01 0.02 -0.04 1.67 1.78 1keyB1 ARG 166 HG3 0.07 -0.02 0.02 -0.04 1.67 1.71 1keyB1 ARG 166 HD2 0.51 0.02 0.02 -0.04 3.22 3.73 1keyB1 ARG 166 HD3 0.28 -0.01 -0.03 -0.04 3.22 3.42 1keyB1 PRO 167 HA 0.14 0.02 0.40 -0.51 4.44 4.49 1keyB1 PRO 167 HB2 0.06 0.07 -0.05 -0.04 2.28 2.31 1keyB1 PRO 167 HB3 0.07 0.01 -0.00 -0.04 2.02 2.05 1keyB1 PRO 167 HG2 0.04 0.13 0.01 -0.04 2.03 2.17 1keyB1 PRO 167 HG3 0.10 0.12 0.11 -0.04 2.03 2.32 1keyB1 PRO 167 HD2 0.12 0.04 -0.53 -0.04 3.68 3.27 1keyB1 PRO 167 HD3 0.13 0.11 0.03 -0.04 3.65 3.87 1keyB1 LEU 168 H 0.12 0.28 -0.35 -0.55 8.37 7.88 1keyB1 LEU 168 HA 0.06 0.02 0.43 -0.75 4.35 4.11 1keyB1 LEU 168 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 1keyB1 LEU 168 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.51 1keyB1 LEU 168 HG 0.03 -0.06 0.07 -0.04 1.64 1.64 1keyB1 LEU 168 HD13 0.05 0.02 0.00 -0.04 0.93 0.97 1keyB1 LEU 168 HD23 0.05 0.04 0.06 -0.04 0.89 1.00 1keyB1 HIS 169 H 0.29 0.37 -0.13 -0.55 8.41 8.40 1keyB1 HIS 169 HA 0.12 0.02 0.48 -0.75 4.63 4.50 1keyB1 HIS 169 HB2 0.13 0.09 0.12 -0.04 3.26 3.56 1keyB1 HIS 169 HB3 0.11 0.01 0.06 -0.04 3.20 3.34 1keyB1 HIS 169 HD2 0.04 0.00 0.03 -0.04 6.97 6.99 1keyB1 HIS 169 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.68 1keyB1 ILE 170 H 0.25 0.57 -0.20 -0.55 8.25 8.31 1keyB1 ILE 170 HA 0.28 0.02 0.51 -0.75 4.18 4.24 1keyB1 ILE 170 HB 0.16 0.11 0.14 -0.04 1.89 2.26 1keyB1 ILE 170 HG12 0.20 -0.05 -0.04 -0.04 1.49 1.56 1keyB1 ILE 170 HG13 0.28 0.22 -0.02 -0.04 1.21 1.65 1keyB1 ILE 170 HG23 0.10 0.02 -0.15 -0.04 0.93 0.86 1keyB1 ILE 170 HD13 0.19 0.00 -0.13 -0.04 0.88 0.90 1keyB1 SER 171 H 0.14 0.67 -0.02 -0.55 8.46 8.70 1keyB1 SER 171 HA 0.10 -0.01 0.37 -0.75 4.49 4.20 1keyB1 SER 171 HB2 0.08 0.09 0.07 -0.04 3.95 4.15 1keyB1 SER 171 HB3 0.08 0.11 0.18 -0.04 3.93 4.25 1keyB1 THR 172 H 0.12 0.56 -0.10 -0.55 8.28 8.31 1keyB1 THR 172 HA 0.08 0.00 0.41 -0.75 4.39 4.14 1keyB1 THR 172 HB 0.15 0.13 0.16 -0.04 4.32 4.73 1keyB1 THR 172 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.14 1keyB1 PHE 173 H 0.33 0.56 -0.24 -0.55 8.34 8.44 1keyB1 PHE 173 HA 0.12 -0.02 0.40 -0.75 4.62 4.36 1keyB1 PHE 173 HB2 0.27 0.16 0.16 -0.04 3.15 3.69 1keyB1 PHE 173 HB3 0.14 0.06 0.18 -0.04 3.06 3.40 1keyB1 PHE 173 HD2 0.06 0.03 -0.09 -0.04 7.28 7.25 1keyB1 PHE 173 HE2 0.07 -0.08 -0.13 -0.04 7.38 7.20 1keyB1 PHE 173 HZ 0.16 -0.06 -0.17 -0.04 7.32 7.21 1keyB1 ILE 174 H 0.20 0.90 -0.01 -0.55 8.25 8.79 1keyB1 ILE 174 HA -0.05 -0.03 0.44 -0.75 4.18 3.78 1keyB1 ILE 174 HB 0.07 0.12 0.07 -0.04 1.89 2.12 1keyB1 ILE 174 HG12 0.12 -0.09 -0.00 -0.04 1.49 1.48 1keyB1 ILE 174 HG13 0.18 0.17 0.03 -0.04 1.21 1.55 1keyB1 ILE 174 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 1keyB1 ILE 174 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 1keyB1 ASN 175 H 0.05 0.54 -0.37 -0.55 8.53 8.20 1keyB1 ASN 175 HA 0.02 -0.01 0.55 -0.75 4.76 4.56 1keyB1 ASN 175 HB2 0.04 0.22 0.23 -0.04 2.88 3.33 1keyB1 ASN 175 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 1keyB1 ASN 175 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.93 1keyB1 ASN 175 HD22 0.05 0.16 -0.10 -0.04 7.74 7.80 1keyB1 GLU 176 H -0.01 0.60 -0.04 -0.55 8.60 8.61 1keyB1 GLU 176 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 1keyB1 GLU 176 HB2 -0.12 0.15 0.16 -0.04 2.09 2.25 1keyB1 GLU 176 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.88 1keyB1 GLU 176 HG2 0.03 -0.07 0.04 -0.04 2.34 2.30 1keyB1 GLU 176 HG3 0.05 0.31 0.10 -0.04 2.34 2.75 1keyB1 LEU 177 H -0.17 0.49 -0.27 -0.55 8.37 7.87 1keyB1 LEU 177 HA -0.05 -0.00 0.42 -0.75 4.35 3.96 1keyB1 LEU 177 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 1keyB1 LEU 177 HB3 0.14 -0.08 -0.02 -0.04 1.64 1.64 1keyB1 LEU 177 HG -0.78 0.24 0.02 -0.04 1.64 1.08 1keyB1 LEU 177 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1keyB1 LEU 177 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 1keyB1 ASP 178 H 0.04 0.54 -0.18 -0.55 8.40 8.25 1keyB1 ASP 178 HA 0.21 -0.03 0.41 -0.75 4.63 4.46 1keyB1 ASP 178 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 1keyB1 ASP 178 HB3 0.04 0.13 0.21 -0.04 2.70 3.04 1keyB1 SER 179 H 0.04 0.70 -0.04 -0.55 8.46 8.62 1keyB1 SER 179 HA 0.05 -0.01 0.36 -0.75 4.49 4.13 1keyB1 SER 179 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1keyB1 SER 179 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 1keyB1 GLY 180 H 0.01 0.66 -0.18 -0.55 8.43 8.37 1keyB1 GLY 180 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.80 1keyB1 GLY 180 HA3 -0.08 0.02 0.30 -0.51 4.01 3.74 1keyB1 PHE 181 H 0.16 0.70 -0.14 -0.55 8.34 8.50 1keyB1 PHE 181 HA -0.13 -0.07 0.38 -0.75 4.62 4.05 1keyB1 PHE 181 HB2 0.05 0.17 0.20 -0.04 3.15 3.53 1keyB1 PHE 181 HB3 -0.61 -0.06 -0.03 -0.04 3.06 2.31 1keyB1 PHE 181 HD2 -0.18 0.14 -0.01 -0.04 7.28 7.19 1keyB1 PHE 181 HE2 -0.02 -0.06 -0.07 -0.04 7.38 7.18 1keyB1 PHE 181 HZ -0.00 0.06 0.02 -0.04 7.32 7.35 1keyB1 ARG 182 H 0.11 0.56 -0.17 -0.55 8.46 8.40 1keyB1 ARG 182 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 1keyB1 ARG 182 HB2 0.12 0.04 0.12 -0.04 1.90 2.13 1keyB1 ARG 182 HB3 0.05 0.16 0.13 -0.04 1.80 2.10 1keyB1 ARG 182 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.64 1keyB1 ARG 182 HG3 0.08 -0.05 0.09 -0.04 1.67 1.76 1keyB1 ARG 182 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1keyB1 ARG 182 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 1keyB1 LEU 183 H -0.03 0.43 -0.41 -0.55 8.37 7.82 1keyB1 LEU 183 HA -0.02 0.12 0.70 -0.75 4.35 4.40 1keyB1 LEU 183 HB2 -0.02 -0.09 0.18 -0.04 1.64 1.67 1keyB1 LEU 183 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.65 1keyB1 LEU 183 HG -0.06 0.38 0.13 -0.04 1.64 2.05 1keyB1 LEU 183 HD13 -0.05 -0.05 -0.01 -0.04 0.93 0.78 1keyB1 LEU 183 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 1keyB1 LEU 184 H -0.06 0.42 -0.57 -0.55 8.37 7.62 1keyB1 LEU 184 HA -0.05 0.12 0.90 -0.75 4.35 4.56 1keyB1 LEU 184 HB2 -0.10 0.25 0.10 -0.04 1.64 1.85 1keyB1 LEU 184 HB3 -0.07 -0.20 -0.00 -0.04 1.64 1.32 1keyB1 LEU 184 HG -0.17 0.20 -0.13 -0.04 1.64 1.50 1keyB1 LEU 184 HD13 -0.21 -0.05 -0.04 -0.04 0.93 0.59 1keyB1 LEU 184 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.75 1keyB1 ASN 185 H -0.03 0.11 0.01 -0.55 8.53 8.07 1keyB1 ASN 185 HA -0.01 0.26 0.80 -0.75 4.76 5.06 1keyB1 ASN 185 HB2 -0.01 -0.08 0.17 -0.04 2.88 2.92 1keyB1 ASN 185 HB3 -0.01 0.03 0.09 -0.04 2.79 2.85 1keyB1 ASN 185 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1keyB1 ASN 185 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 1keyB1 LEU 186 H -0.03 0.29 -0.24 -0.55 8.37 7.84 1keyB1 LEU 186 HA 0.00 -0.12 0.36 -0.75 4.35 3.85 1keyB1 LEU 186 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 1keyB1 LEU 186 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.48 1keyB1 LEU 186 HG -0.09 0.15 -0.04 -0.04 1.64 1.62 1keyB1 LEU 186 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1keyB1 LEU 186 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.79 1keyB1 LYS 187 H 0.01 -0.08 0.25 -0.55 8.42 8.05 1keyB1 LYS 187 HA 0.01 0.28 0.88 -0.75 4.32 4.74 1keyB1 LYS 187 HB2 0.00 -0.12 0.15 -0.04 1.87 1.86 1keyB1 LYS 187 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1keyB1 LYS 187 HG2 -0.00 0.28 -0.02 -0.04 1.46 1.68 1keyB1 LYS 187 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1keyB1 LYS 187 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1keyB1 LYS 187 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 1keyB1 LYS 187 HE2 0.01 0.09 0.02 -0.04 2.99 3.07 1keyB1 LYS 187 HE3 0.00 0.07 -0.36 -0.04 2.99 2.66 1keyB1 ASN 188 H 0.02 -0.03 0.15 -0.55 8.53 8.12 1keyB1 ASN 188 HA 0.02 0.08 0.44 -0.75 4.76 4.54 1keyB1 ASN 188 HB2 0.03 0.07 0.16 -0.04 2.88 3.10 1keyB1 ASN 188 HB3 0.04 -0.03 0.15 -0.04 2.79 2.92 1keyB1 ASN 188 HD21 0.05 0.06 -0.00 -0.04 7.03 7.10 1keyB1 ASN 188 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 1keyB1 ASP 189 H 0.02 0.17 0.25 -0.55 8.40 8.28 1keyB1 ASP 189 HA 0.03 0.19 0.41 -0.75 4.63 4.50 1keyB1 ASP 189 HB2 0.01 -0.07 0.15 -0.04 2.71 2.76 1keyB1 ASP 189 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1keyB1 SER 190 H 0.02 0.08 -0.04 -0.55 8.46 7.97 1keyB1 SER 190 HA 0.02 0.14 0.37 -0.75 4.49 4.27 1keyB1 SER 190 HB2 0.04 -0.03 -0.00 -0.04 3.95 3.91 1keyB1 SER 190 HB3 0.03 0.09 0.04 -0.04 3.93 4.05 1keyB1 LEU 191 H 0.05 0.02 -0.33 -0.55 8.37 7.56 1keyB1 LEU 191 HA 0.05 0.09 0.43 -0.75 4.35 4.17 1keyB1 LEU 191 HB2 0.07 -0.04 0.05 -0.04 1.64 1.68 1keyB1 LEU 191 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 1keyB1 LEU 191 HG 0.10 0.07 -0.27 -0.04 1.64 1.50 1keyB1 LEU 191 HD13 0.13 0.02 -0.07 -0.04 0.93 0.96 1keyB1 LEU 191 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1keyB1 ARG 192 H 0.05 0.57 -0.15 -0.55 8.46 8.38 1keyB1 ARG 192 HA 0.13 0.02 0.34 -0.75 4.34 4.07 1keyB1 ARG 192 HB2 0.06 -0.00 -0.10 -0.04 1.90 1.81 1keyB1 ARG 192 HB3 0.05 0.05 0.04 -0.04 1.80 1.89 1keyB1 ARG 192 HG2 0.08 -0.00 -0.23 -0.04 1.67 1.47 1keyB1 ARG 192 HG3 0.14 -0.03 0.01 -0.04 1.67 1.75 1keyB1 ARG 192 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.17 1keyB1 ARG 192 HD3 0.05 0.10 -0.05 -0.04 3.22 3.29 1keyB1 LYS 193 H 0.04 0.45 -0.44 -0.55 8.42 7.92 1keyB1 LYS 193 HA 0.02 0.05 0.40 -0.75 4.32 4.04 1keyB1 LYS 193 HB2 0.02 0.12 0.11 -0.04 1.87 2.07 1keyB1 LYS 193 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 1keyB1 LYS 193 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1keyB1 LYS 193 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1keyB1 LYS 193 HD2 0.00 -0.00 -0.14 -0.04 1.69 1.51 1keyB1 LYS 193 HD3 0.00 -0.02 -0.26 -0.04 1.68 1.36 1keyB1 LYS 193 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1keyB1 LYS 193 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1keyB1 ARG 194 H 0.03 0.39 -0.07 -0.55 8.46 8.26 1keyB1 ARG 194 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1keyB1 ARG 194 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 1keyB1 ARG 194 HB3 0.01 0.07 0.20 -0.04 1.80 2.05 1keyB1 ARG 194 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.44 1keyB1 ARG 194 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1keyB1 ARG 194 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 1keyB1 ARG 194 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 1keyB1 TYR 195 H 0.08 0.55 -0.29 -0.55 8.29 8.09 1keyB1 TYR 195 HA -0.29 -0.02 0.44 -0.75 4.56 3.93 1keyB1 TYR 195 HB2 -0.24 -0.05 0.06 -0.04 3.06 2.78 1keyB1 TYR 195 HB3 -0.08 0.17 0.13 -0.04 2.98 3.15 1keyB1 TYR 195 HD2 -0.33 0.01 0.01 -0.04 7.15 6.80 1keyB1 TYR 195 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.80 1keyB1 ASP 196 H -0.06 0.44 -0.40 -0.55 8.40 7.83 1keyB1 ASP 196 HA -0.39 0.03 0.47 -0.75 4.63 3.98 1keyB1 ASP 196 HB2 -0.03 0.24 0.14 -0.04 2.71 3.02 1keyB1 ASP 196 HB3 -0.05 -0.07 0.11 -0.04 2.70 2.66 1keyB1 GLY 197 H -0.10 0.46 -0.54 -0.55 8.43 7.71 1keyB1 GLY 197 HA2 0.30 0.09 0.63 -0.51 4.01 4.52 1keyB1 GLY 197 HA3 0.03 0.08 0.29 -0.51 4.01 3.91 1keyB1 LEU 198 H -0.23 0.37 -0.12 -0.55 8.37 7.84 1keyB1 LEU 198 HA -0.10 0.02 0.36 -0.75 4.35 3.88 1keyB1 LEU 198 HB2 -0.25 0.09 0.22 -0.04 1.64 1.66 1keyB1 LEU 198 HB3 -0.25 0.04 0.04 -0.04 1.64 1.43 1keyB1 LEU 198 HG -0.17 -0.01 0.02 -0.04 1.64 1.44 1keyB1 LEU 198 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 1keyB1 LEU 198 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 1keyB1 LYS 199 H -0.37 0.28 -0.30 -0.55 8.42 7.48 1keyB1 LYS 199 HA -0.22 0.03 0.31 -0.75 4.32 3.68 1keyB1 LYS 199 HB2 -0.73 0.10 0.01 -0.04 1.87 1.21 1keyB1 LYS 199 HB3 -0.39 -0.02 0.02 -0.04 1.79 1.37 1keyB1 LYS 199 HG2 -0.31 -0.02 0.04 -0.04 1.46 1.13 1keyB1 LYS 199 HG3 -0.49 0.05 0.06 -0.04 1.46 1.04 1keyB1 LYS 199 HD2 -0.37 0.10 0.08 -0.04 1.69 1.46 1keyB1 LYS 199 HD3 -0.30 -0.03 0.02 -0.04 1.68 1.33 1keyB1 LYS 199 HE2 -0.15 -0.02 0.02 -0.04 2.99 2.80 1keyB1 LYS 199 HE3 -0.19 -0.01 0.01 -0.04 2.99 2.76 1keyB1 TYR 200 H -0.28 0.33 -0.45 -0.55 8.29 7.35 1keyB1 TYR 200 HA -0.06 0.02 0.47 -0.75 4.56 4.25 1keyB1 TYR 200 HB2 -0.07 0.18 0.15 -0.04 3.06 3.28 1keyB1 TYR 200 HB3 -0.05 -0.05 0.04 -0.04 2.98 2.88 1keyB1 TYR 200 HD2 -0.07 -0.02 0.11 -0.04 7.15 7.13 1keyB1 TYR 200 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 1keyB1 ASP 201 H 0.02 0.39 -0.02 -0.55 8.40 8.24 1keyB1 ASP 201 HA 0.03 0.00 0.48 -0.75 4.63 4.38 1keyB1 ASP 201 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1keyB1 ASP 201 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 1keyB1 VAL 202 H -0.04 0.63 -0.16 -0.55 8.24 8.12 1keyB1 VAL 202 HA 0.01 0.00 0.31 -0.75 4.13 3.70 1keyB1 VAL 202 HB -0.06 0.19 0.14 -0.04 2.12 2.34 1keyB1 VAL 202 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1keyB1 VAL 202 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1keyB1 LYS 203 H -0.03 0.47 -0.16 -0.55 8.42 8.14 1keyB1 LYS 203 HA -0.01 -0.01 0.40 -0.75 4.32 3.94 1keyB1 LYS 203 HB2 -0.03 0.03 0.15 -0.04 1.87 1.97 1keyB1 LYS 203 HB3 0.03 0.16 0.24 -0.04 1.79 2.19 1keyB1 LYS 203 HG2 0.02 -0.00 -0.17 -0.04 1.46 1.27 1keyB1 LYS 203 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.37 1keyB1 LYS 203 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1keyB1 LYS 203 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1keyB1 LYS 203 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1keyB1 LYS 203 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1keyB1 LYS 204 H 0.03 0.66 -0.03 -0.55 8.42 8.53 1keyB1 LYS 204 HA 0.03 -0.02 0.37 -0.75 4.32 3.94 1keyB1 LYS 204 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1keyB1 LYS 204 HB3 0.03 0.06 0.22 -0.04 1.79 2.06 1keyB1 LYS 204 HG2 0.03 -0.03 -0.21 -0.04 1.46 1.21 1keyB1 LYS 204 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1keyB1 LYS 204 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.57 1keyB1 LYS 204 HD3 0.03 0.07 -0.09 -0.04 1.68 1.65 1keyB1 LYS 204 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1keyB1 LYS 204 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1keyB1 VAL 205 H 0.03 0.70 -0.00 -0.55 8.24 8.42 1keyB1 VAL 205 HA 0.05 -0.02 0.39 -0.75 4.13 3.80 1keyB1 VAL 205 HB 0.05 0.11 0.08 -0.04 2.12 2.32 1keyB1 VAL 205 HG13 0.08 -0.04 -0.08 -0.04 0.97 0.89 1keyB1 VAL 205 HG23 0.06 0.04 0.06 -0.04 0.95 1.07 1keyB1 GLU 206 H 0.03 0.53 -0.35 -0.55 8.60 8.27 1keyB1 GLU 206 HA 0.05 -0.00 0.58 -0.75 4.29 4.17 1keyB1 GLU 206 HB2 0.01 0.19 0.22 -0.04 2.09 2.47 1keyB1 GLU 206 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 1keyB1 GLU 206 HG2 0.04 -0.07 0.04 -0.04 2.34 2.31 1keyB1 GLU 206 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1keyB1 GLU 207 H 0.03 0.61 0.02 -0.55 8.60 8.72 1keyB1 GLU 207 HA 0.07 0.00 0.47 -0.75 4.29 4.08 1keyB1 GLU 207 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 1keyB1 GLU 207 HB3 0.03 -0.06 0.09 -0.04 1.99 2.00 1keyB1 GLU 207 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.19 1keyB1 GLU 207 HG3 -0.01 0.34 0.12 -0.04 2.34 2.75 1keyB1 VAL 208 H 0.06 0.44 -0.21 -0.55 8.24 7.98 1keyB1 VAL 208 HA 0.05 0.04 0.45 -0.75 4.13 3.91 1keyB1 VAL 208 HB 0.05 0.14 0.11 -0.04 2.12 2.38 1keyB1 VAL 208 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 1keyB1 VAL 208 HG23 0.05 0.04 -0.01 -0.04 0.95 0.98 1keyB1 VAL 209 H 0.07 0.43 -0.15 -0.55 8.24 8.04 1keyB1 VAL 209 HA 0.04 0.03 0.41 -0.75 4.13 3.86 1keyB1 VAL 209 HB 0.07 0.16 0.18 -0.04 2.12 2.49 1keyB1 VAL 209 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 1keyB1 VAL 209 HG23 0.06 0.02 -0.00 -0.04 0.95 0.99 1keyB1 TYR 210 H 0.18 0.45 -0.25 -0.55 8.29 8.12 1keyB1 TYR 210 HA 0.01 -0.01 0.45 -0.75 4.56 4.27 1keyB1 TYR 210 HB2 0.01 0.01 0.11 -0.04 3.06 3.14 1keyB1 TYR 210 HB3 0.01 0.14 0.24 -0.04 2.98 3.33 1keyB1 TYR 210 HD2 0.01 0.04 -0.05 -0.04 7.15 7.10 1keyB1 TYR 210 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1keyB1 ASP 211 H 0.15 0.70 -0.06 -0.55 8.40 8.65 1keyB1 ASP 211 HA -0.04 -0.03 0.40 -0.75 4.63 4.21 1keyB1 ASP 211 HB2 0.03 0.13 0.23 -0.04 2.71 3.06 1keyB1 ASP 211 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1keyB1 LEU 212 H -0.00 0.55 -0.16 -0.55 8.37 8.21 1keyB1 LEU 212 HA 0.13 0.04 0.48 -0.75 4.35 4.25 1keyB1 LEU 212 HB2 0.02 0.07 0.19 -0.04 1.64 1.87 1keyB1 LEU 212 HB3 0.10 0.01 0.07 -0.04 1.64 1.78 1keyB1 LEU 212 HG -0.13 0.13 0.03 -0.04 1.64 1.63 1keyB1 LEU 212 HD13 -0.13 -0.02 0.02 -0.04 0.93 0.75 1keyB1 LEU 212 HD23 -0.78 -0.01 -0.02 -0.04 0.89 0.04 1keyB1 SER 213 H -0.02 0.66 -0.04 -0.55 8.46 8.52 1keyB1 SER 213 HA -0.01 -0.03 0.33 -0.75 4.49 4.03 1keyB1 SER 213 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1keyB1 SER 213 HB3 -0.11 0.08 0.24 -0.04 3.93 4.11 1keyB1 ILE 214 H -0.26 0.70 -0.10 -0.55 8.25 8.04 1keyB1 ILE 214 HA -0.19 -0.01 0.40 -0.75 4.18 3.62 1keyB1 ILE 214 HB -0.38 0.16 0.15 -0.04 1.89 1.78 1keyB1 ILE 214 HG12 -0.71 -0.01 0.04 -0.04 1.49 0.76 1keyB1 ILE 214 HG13 -0.81 -0.05 -0.01 -0.04 1.21 0.30 1keyB1 ILE 214 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.57 1keyB1 ILE 214 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.70 1keyB1 ARG 215 H -0.08 0.39 -0.27 -0.55 8.46 7.95 1keyB1 ARG 215 HA -0.09 -0.02 0.46 -0.75 4.34 3.94 1keyB1 ARG 215 HB2 0.07 0.26 0.22 -0.04 1.90 2.40 1keyB1 ARG 215 HB3 0.12 0.01 -0.03 -0.04 1.80 1.86 1keyB1 ARG 215 HG2 0.23 -0.04 0.02 -0.04 1.67 1.84 1keyB1 ARG 215 HG3 0.06 -0.03 0.09 -0.04 1.67 1.75 1keyB1 ARG 215 HD2 0.06 -0.06 0.02 -0.04 3.22 3.19 1keyB1 ARG 215 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 1keyB1 GLY 216 H -0.22 0.25 -0.47 -0.55 8.43 7.43 1keyB1 GLY 216 HA2 -0.24 0.01 0.25 -0.51 4.01 3.52 1keyB1 GLY 216 HA3 -0.44 0.12 0.92 -0.51 4.01 4.11 1keyB1 PHE 217 H -0.07 0.32 0.11 -0.55 8.34 8.15 1keyB1 PHE 217 HA 0.03 0.10 0.80 -0.75 4.62 4.80 1keyB1 PHE 217 HB2 -0.02 -0.08 0.06 -0.04 3.15 3.06 1keyB1 PHE 217 HB3 0.08 0.01 0.04 -0.04 3.06 3.15 1keyB1 PHE 217 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1keyB1 PHE 217 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.32 1keyB1 PHE 217 HZ 0.19 -0.04 -0.05 -0.04 7.32 7.38 1keyB1 ASN 218 H 0.07 0.11 -0.05 -0.55 8.53 8.11 1keyB1 ASN 218 HA 0.05 0.20 0.52 -0.75 4.76 4.78