============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 4 1.040 -0.161 27.380 29.311 -99.200 -91.000 TRP6 4 1.020 -1.049 26.024 31.023 -99.200 -91.000 HIS 19 0.900 7.472 17.325 33.113 -99.200 -91.000 HIS 22 0.900 -4.156 11.325 35.802 -99.200 -91.000 TYR 25 0.840 -11.359 16.947 40.374 -99.200 -91.000 TRP 51 1.040 4.804 17.008 38.782 -99.200 -91.000 TRP6 51 1.020 3.683 17.123 40.860 -99.200 -91.000 TYR 60 0.840 6.961 19.198 43.814 -99.200 -91.000 TYR 77 0.840 -16.388 39.686 40.575 -99.200 -91.000 TRP 80 1.040 -13.902 34.318 43.494 -99.200 -91.000 TRP6 80 1.020 -13.980 32.358 44.809 -99.200 -91.000 HIS 81 0.900 -7.070 32.945 46.236 -99.200 -91.000 HIS 82 0.900 -12.570 28.265 42.437 -99.200 -91.000 PHE 83 1.000 -6.596 22.822 47.784 -99.200 -91.000 TYR 102 0.840 -11.572 21.920 45.965 -99.200 -91.000 HIS 114 0.900 -16.756 30.945 35.082 -99.200 -91.000 TYR 116 0.840 -13.687 26.712 37.229 -99.200 -91.000 TRP 118 1.040 -6.744 21.458 39.251 -99.200 -91.000 TRP6 118 1.020 -6.546 21.597 41.605 -99.200 -91.000 TYR 121 0.840 3.471 28.139 40.127 -99.200 -91.000 HIS 141 0.900 -9.770 39.575 52.347 -99.200 -91.000 PHE 145 1.000 -3.810 33.990 44.160 -99.200 -91.000 PHE 150 1.000 1.487 32.452 46.697 -99.200 -91.000 TYR 154 0.840 5.418 33.962 49.193 -99.200 -91.000 TYR 165 0.840 -11.851 21.986 36.683 -99.200 -91.000 TRP 169 1.040 -25.845 27.380 37.702 -99.200 -91.000 TRP6 169 1.020 -27.738 26.006 37.338 -99.200 -91.000 TYR 172 0.840 -21.448 21.728 44.719 -99.200 -91.000 TYR 177 0.840 -21.861 31.390 43.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd9A1 LEU 5 HA 0.17 -0.10 0.10 -0.75 4.35 3.77 1bd9A1 LEU 5 HB2 -0.03 0.17 -0.07 -0.04 1.64 1.66 1bd9A1 LEU 5 HB3 0.10 -0.09 0.06 -0.04 1.64 1.67 1bd9A1 LEU 5 HG 0.06 -0.01 -0.10 -0.04 1.64 1.54 1bd9A1 LEU 5 HD13 -0.21 0.09 -0.32 -0.04 0.93 0.45 1bd9A1 LEU 5 HD23 0.29 -0.01 0.01 -0.04 0.89 1.13 1bd9A1 SER 6 H 0.08 0.25 0.10 -0.55 8.46 8.34 1bd9A1 SER 6 HA 0.08 0.10 0.38 -0.75 4.49 4.29 1bd9A1 SER 6 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 1bd9A1 SER 6 HB3 0.05 0.06 0.13 -0.04 3.93 4.12 1bd9A1 LYS 7 H 0.12 0.11 -0.33 -0.55 8.42 7.77 1bd9A1 LYS 7 HA 0.09 0.18 0.73 -0.75 4.32 4.57 1bd9A1 LYS 7 HB2 0.09 0.03 0.04 -0.04 1.87 1.98 1bd9A1 LYS 7 HB3 0.06 -0.05 0.15 -0.04 1.79 1.91 1bd9A1 LYS 7 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1bd9A1 LYS 7 HG3 0.06 -0.02 -0.16 -0.04 1.46 1.30 1bd9A1 LYS 7 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 1bd9A1 LYS 7 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 1bd9A1 LYS 7 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1bd9A1 LYS 7 HE3 0.04 0.01 0.00 -0.04 2.99 3.01 1bd9A1 TRP 8 H 0.33 0.66 -0.39 -0.55 7.97 8.02 1bd9A1 TRP 8 HA 0.03 0.02 0.33 -0.75 4.62 4.24 1bd9A1 TRP 8 HB2 0.02 0.24 0.12 -0.04 3.23 3.57 1bd9A1 TRP 8 HB3 0.02 -0.03 0.04 -0.04 3.23 3.22 1bd9A1 TRP 8 HD1 0.02 -0.06 -0.21 -0.04 7.22 6.93 1bd9A1 TRP 8 HE1 0.03 0.53 -0.36 -0.04 10.20 10.36 1bd9A1 TRP 8 HE3 0.04 -0.04 -0.07 -0.04 7.59 7.48 1bd9A1 TRP 8 HZ2 0.04 0.03 -0.17 -0.04 7.44 7.30 1bd9A1 TRP 8 HZ3 0.06 -0.07 -0.26 -0.04 7.13 6.82 1bd9A1 TRP 8 HH2 0.05 0.06 -0.06 -0.04 7.19 7.19 1bd9A1 SER 9 H 0.22 0.24 -0.20 -0.55 8.46 8.17 1bd9A1 SER 9 HA 0.02 0.04 0.79 -0.75 4.49 4.59 1bd9A1 SER 9 HB2 0.11 0.05 0.06 -0.04 3.95 4.14 1bd9A1 SER 9 HB3 0.08 0.04 0.17 -0.04 3.93 4.17 1bd9A1 GLY 10 H 0.04 0.25 -0.60 -0.55 8.43 7.58 1bd9A1 GLY 10 HA2 0.02 0.14 0.57 -0.51 4.01 4.23 1bd9A1 GLY 10 HA3 0.02 0.02 0.35 -0.51 4.01 3.90 1bd9A1 PRO 11 HA -0.02 0.10 0.33 -0.51 4.44 4.34 1bd9A1 PRO 11 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1bd9A1 PRO 11 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1bd9A1 PRO 11 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 1bd9A1 PRO 11 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1bd9A1 PRO 11 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1bd9A1 PRO 11 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1bd9A1 LEU 12 H -0.05 0.10 -0.26 -0.55 8.37 7.61 1bd9A1 LEU 12 HA -0.09 0.08 0.35 -0.75 4.35 3.94 1bd9A1 LEU 12 HB2 -0.15 0.07 -0.01 -0.04 1.64 1.51 1bd9A1 LEU 12 HB3 -0.19 -0.02 0.01 -0.04 1.64 1.40 1bd9A1 LEU 12 HG -0.04 -0.06 -0.03 -0.04 1.64 1.47 1bd9A1 LEU 12 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.70 1bd9A1 LEU 12 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1bd9A1 SER 13 H -0.09 0.44 -0.50 -0.55 8.46 7.76 1bd9A1 SER 13 HA -0.08 -0.01 0.24 -0.75 4.49 3.88 1bd9A1 SER 13 HB2 -0.08 0.09 -0.06 -0.04 3.95 3.85 1bd9A1 SER 13 HB3 -0.05 -0.10 0.12 -0.04 3.93 3.86 1bd9A1 LEU 14 H -0.43 0.69 0.03 -0.55 8.37 8.12 1bd9A1 LEU 14 HA -0.38 0.11 0.11 -0.75 4.35 3.44 1bd9A1 LEU 14 HB2 -2.14 0.06 0.08 -0.04 1.64 -0.40 1bd9A1 LEU 14 HB3 -1.82 -0.03 0.05 -0.04 1.64 -0.19 1bd9A1 LEU 14 HG -0.50 0.04 -0.23 -0.04 1.64 0.91 1bd9A1 LEU 14 HD13 -0.80 -0.02 -0.08 -0.04 0.93 -0.02 1bd9A1 LEU 14 HD23 -0.39 -0.00 -0.08 -0.04 0.89 0.38 1bd9A1 GLN 15 H -0.08 0.11 -0.35 -0.55 8.47 7.60 1bd9A1 GLN 15 HA 0.33 0.30 0.34 -0.75 4.36 4.58 1bd9A1 GLN 15 HB2 0.16 -0.01 0.01 -0.04 2.15 2.27 1bd9A1 GLN 15 HB3 0.23 -0.06 -0.01 -0.04 2.02 2.14 1bd9A1 GLN 15 HG2 0.05 0.07 -0.26 -0.04 2.40 2.22 1bd9A1 GLN 15 HG3 0.07 -0.01 -0.06 -0.04 2.39 2.35 1bd9A1 GLN 15 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.98 1bd9A1 GLN 15 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.61 1bd9A1 GLU 16 H -0.03 0.44 -0.28 -0.55 8.60 8.18 1bd9A1 GLU 16 HA 0.02 0.03 0.31 -0.75 4.29 3.89 1bd9A1 GLU 16 HB2 -0.04 0.08 0.06 -0.04 2.09 2.15 1bd9A1 GLU 16 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1bd9A1 GLU 16 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1bd9A1 GLU 16 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.32 1bd9A1 VAL 17 H 0.06 0.39 -0.49 -0.55 8.24 7.65 1bd9A1 VAL 17 HA 0.08 0.09 0.82 -0.75 4.13 4.36 1bd9A1 VAL 17 HB 0.10 0.15 0.13 -0.04 2.12 2.46 1bd9A1 VAL 17 HG13 0.16 -0.04 -0.14 -0.04 0.97 0.92 1bd9A1 VAL 17 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1bd9A1 ASP 18 H 0.32 0.50 0.17 -0.55 8.40 8.84 1bd9A1 ASP 18 HA 0.17 0.09 0.37 -0.75 4.63 4.51 1bd9A1 ASP 18 HB2 0.27 -0.03 -0.32 -0.04 2.71 2.59 1bd9A1 ASP 18 HB3 0.27 0.09 -0.15 -0.04 2.70 2.87 1bd9A1 GLU 19 H 0.13 0.09 0.08 -0.55 8.60 8.36 1bd9A1 GLU 19 HA 0.12 -0.01 0.42 -0.75 4.29 4.07 1bd9A1 GLU 19 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 1bd9A1 GLU 19 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 1bd9A1 GLU 19 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 1bd9A1 GLU 19 HG3 0.08 -0.04 0.07 -0.04 2.34 2.41 1bd9A1 GLN 20 H -0.14 0.01 0.10 -0.55 8.47 7.89 1bd9A1 GLN 20 HA -2.40 0.03 0.31 -0.75 4.36 1.56 1bd9A1 GLN 20 HB2 -0.25 -0.11 0.10 -0.04 2.15 1.84 1bd9A1 GLN 20 HB3 -0.27 -0.03 0.07 -0.04 2.02 1.75 1bd9A1 GLN 20 HG2 -0.38 0.28 -0.16 -0.04 2.40 2.10 1bd9A1 GLN 20 HG3 -0.40 -0.08 0.03 -0.04 2.39 1.90 1bd9A1 GLN 20 HE21 0.00 -0.10 -0.17 -0.04 6.97 6.66 1bd9A1 GLN 20 HE22 -0.08 0.12 -0.18 -0.04 7.69 7.52 1bd9A1 PRO 21 HA -0.34 0.35 0.40 -0.51 4.44 4.33 1bd9A1 PRO 21 HB2 -0.34 0.03 -0.39 -0.04 2.28 1.54 1bd9A1 PRO 21 HB3 -0.32 -0.10 -0.52 -0.04 2.02 1.03 1bd9A1 PRO 21 HG2 -0.54 -0.08 -0.15 -0.04 2.03 1.21 1bd9A1 PRO 21 HG3 -0.51 0.09 -0.12 -0.04 2.03 1.44 1bd9A1 PRO 21 HD2 -1.74 0.02 0.05 -0.04 3.68 1.96 1bd9A1 PRO 21 HD3 -2.49 0.15 0.05 -0.04 3.65 1.31 1bd9A1 GLN 22 H -0.23 0.34 0.11 -0.55 8.47 8.15 1bd9A1 GLN 22 HA -0.25 0.02 0.27 -0.75 4.36 3.64 1bd9A1 GLN 22 HB2 -0.26 0.14 0.26 -0.04 2.15 2.25 1bd9A1 GLN 22 HB3 -0.58 -0.07 0.04 -0.04 2.02 1.37 1bd9A1 GLN 22 HG2 -0.15 -0.05 0.02 -0.04 2.40 2.17 1bd9A1 GLN 22 HG3 -0.14 0.11 0.05 -0.04 2.39 2.37 1bd9A1 GLN 22 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 1bd9A1 GLN 22 HE22 -0.03 0.11 -0.10 -0.04 7.69 7.63 1bd9A1 HIS 23 H -0.12 0.30 -0.06 -0.55 8.41 7.98 1bd9A1 HIS 23 HA 0.01 0.24 1.07 -0.75 4.63 5.19 1bd9A1 HIS 23 HB2 0.10 -0.02 0.08 -0.04 3.26 3.39 1bd9A1 HIS 23 HB3 0.12 -0.08 0.11 -0.04 3.20 3.30 1bd9A1 HIS 23 HD2 0.18 0.02 0.01 -0.04 6.97 7.14 1bd9A1 HIS 23 HE1 0.05 -0.08 -0.04 -0.04 7.75 7.64 1bd9A1 PRO 24 HA 0.11 0.22 0.61 -0.51 4.44 4.87 1bd9A1 PRO 24 HB2 0.13 0.01 -0.02 -0.04 2.28 2.36 1bd9A1 PRO 24 HB3 0.12 0.03 0.13 -0.04 2.02 2.25 1bd9A1 PRO 24 HG2 0.11 -0.04 0.13 -0.04 2.03 2.20 1bd9A1 PRO 24 HG3 0.10 0.05 0.11 -0.04 2.03 2.24 1bd9A1 PRO 24 HD2 0.21 0.04 0.29 -0.04 3.68 4.18 1bd9A1 PRO 24 HD3 0.10 0.24 0.21 -0.04 3.65 4.16 1bd9A1 LEU 25 H 0.13 0.50 0.19 -0.55 8.37 8.64 1bd9A1 LEU 25 HA 0.18 0.22 0.86 -0.75 4.35 4.85 1bd9A1 LEU 25 HB2 -0.03 -0.06 -0.17 -0.04 1.64 1.34 1bd9A1 LEU 25 HB3 0.08 -0.08 -0.22 -0.04 1.64 1.38 1bd9A1 LEU 25 HG -0.05 0.09 -0.45 -0.04 1.64 1.19 1bd9A1 LEU 25 HD13 0.04 0.02 -0.25 -0.04 0.93 0.70 1bd9A1 LEU 25 HD23 -0.12 -0.02 -0.28 -0.04 0.89 0.43 1bd9A1 HIS 26 H 0.21 0.68 0.31 -0.55 8.41 9.07 1bd9A1 HIS 26 HA 0.02 0.25 0.81 -0.75 4.63 4.96 1bd9A1 HIS 26 HB2 0.03 0.02 0.04 -0.04 3.26 3.30 1bd9A1 HIS 26 HB3 0.01 -0.05 0.17 -0.04 3.20 3.28 1bd9A1 HIS 26 HD2 0.02 0.08 0.04 -0.04 6.97 7.06 1bd9A1 HIS 26 HE1 -0.03 -0.01 -0.15 -0.04 7.75 7.51 1bd9A1 VAL 27 H -0.23 0.41 0.25 -0.55 8.24 8.12 1bd9A1 VAL 27 HA -0.44 0.27 1.09 -0.75 4.13 4.29 1bd9A1 VAL 27 HB -0.20 -0.14 0.13 -0.04 2.12 1.88 1bd9A1 VAL 27 HG13 -0.89 0.01 -0.12 -0.04 0.97 -0.06 1bd9A1 VAL 27 HG23 -0.51 0.03 -0.23 -0.04 0.95 0.19 1bd9A1 THR 28 H -0.44 0.82 0.33 -0.55 8.28 8.43 1bd9A1 THR 28 HA -0.22 0.20 1.30 -0.75 4.39 4.92 1bd9A1 THR 28 HB -0.11 0.13 0.12 -0.04 4.32 4.42 1bd9A1 THR 28 HG23 -0.21 -0.00 -0.19 -0.04 1.22 0.77 1bd9A1 TYR 29 H 0.03 0.85 0.35 -0.55 8.29 8.97 1bd9A1 TYR 29 HA -0.12 0.07 0.88 -0.75 4.56 4.63 1bd9A1 TYR 29 HB2 -0.11 -0.10 -0.07 -0.04 3.06 2.74 1bd9A1 TYR 29 HB3 -0.11 0.07 0.12 -0.04 2.98 3.02 1bd9A1 TYR 29 HD2 -0.12 0.08 -0.30 -0.04 7.15 6.78 1bd9A1 TYR 29 HE2 0.02 0.04 -0.17 -0.04 6.85 6.70 1bd9A1 ALA 30 H 0.04 0.23 0.13 -0.55 8.40 8.26 1bd9A1 ALA 30 HA -0.02 0.07 0.33 -0.75 4.34 3.96 1bd9A1 ALA 30 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 1bd9A1 GLY 31 H -0.01 0.09 -0.17 -0.55 8.43 7.79 1bd9A1 GLY 31 HA2 -0.01 0.25 0.89 -0.51 4.01 4.62 1bd9A1 GLY 31 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.79 1bd9A1 ALA 32 H 0.04 0.44 -0.09 -0.55 8.40 8.24 1bd9A1 ALA 32 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1bd9A1 ALA 32 HB3 -0.06 0.02 -0.10 -0.04 1.41 1.22 1bd9A1 ALA 33 H 0.04 0.28 0.18 -0.55 8.40 8.36 1bd9A1 ALA 33 HA 0.05 0.22 0.80 -0.75 4.34 4.66 1bd9A1 ALA 33 HB3 0.03 0.02 -0.12 -0.04 1.41 1.31 1bd9A1 VAL 34 H -0.00 0.66 0.26 -0.55 8.24 8.61 1bd9A1 VAL 34 HA 0.13 0.13 0.95 -0.75 4.13 4.58 1bd9A1 VAL 34 HB 0.13 -0.03 0.25 -0.04 2.12 2.44 1bd9A1 VAL 34 HG13 0.27 -0.02 -0.01 -0.04 0.97 1.18 1bd9A1 VAL 34 HG23 0.32 0.02 -0.07 -0.04 0.95 1.18 1bd9A1 ASP 35 H 0.12 0.23 0.06 -0.55 8.40 8.26 1bd9A1 ASP 35 HA 0.23 0.24 0.91 -0.75 4.63 5.25 1bd9A1 ASP 35 HB2 0.10 0.01 0.15 -0.04 2.71 2.92 1bd9A1 ASP 35 HB3 0.21 0.02 -0.00 -0.04 2.70 2.88 1bd9A1 GLU 36 H 0.13 0.15 0.06 -0.55 8.60 8.40 1bd9A1 GLU 36 HA 0.10 0.17 0.82 -0.75 4.29 4.63 1bd9A1 GLU 36 HB2 0.08 0.04 -0.18 -0.04 2.09 1.99 1bd9A1 GLU 36 HB3 0.09 -0.07 0.02 -0.04 1.99 1.99 1bd9A1 GLU 36 HG2 0.08 0.13 -0.14 -0.04 2.34 2.37 1bd9A1 GLU 36 HG3 0.07 0.02 0.08 -0.04 2.34 2.46 1bd9A1 LEU 37 H 0.11 0.16 0.13 -0.55 8.37 8.23 1bd9A1 LEU 37 HA 0.16 0.02 0.59 -0.75 4.35 4.36 1bd9A1 LEU 37 HB2 0.16 0.02 0.14 -0.04 1.64 1.92 1bd9A1 LEU 37 HB3 0.10 -0.01 0.14 -0.04 1.64 1.83 1bd9A1 LEU 37 HG 0.05 0.05 -0.16 -0.04 1.64 1.53 1bd9A1 LEU 37 HD13 0.25 -0.01 0.01 -0.04 0.93 1.15 1bd9A1 LEU 37 HD23 0.18 0.00 -0.22 -0.04 0.89 0.81 1bd9A1 GLY 38 H 0.13 0.80 0.46 -0.55 8.43 9.27 1bd9A1 GLY 38 HA2 0.06 -0.04 0.13 -0.51 4.01 3.65 1bd9A1 GLY 38 HA3 0.05 0.09 0.57 -0.51 4.01 4.20 1bd9A1 LYS 39 H 0.14 0.44 -0.02 -0.55 8.42 8.43 1bd9A1 LYS 39 HA 0.09 -0.01 0.40 -0.75 4.32 4.04 1bd9A1 LYS 39 HB2 0.12 -0.00 0.23 -0.04 1.87 2.17 1bd9A1 LYS 39 HB3 0.15 -0.05 0.22 -0.04 1.79 2.07 1bd9A1 LYS 39 HG2 0.08 0.21 -0.10 -0.04 1.46 1.60 1bd9A1 LYS 39 HG3 0.07 -0.04 0.09 -0.04 1.46 1.54 1bd9A1 LYS 39 HD2 0.09 -0.26 0.18 -0.04 1.69 1.66 1bd9A1 LYS 39 HD3 0.07 0.07 0.12 -0.04 1.68 1.91 1bd9A1 LYS 39 HE2 0.04 0.04 0.08 -0.04 2.99 3.11 1bd9A1 LYS 39 HE3 0.05 -0.04 0.06 -0.04 2.99 3.02 1bd9A1 VAL 40 H 0.08 0.07 0.25 -0.55 8.24 8.09 1bd9A1 VAL 40 HA 0.13 0.22 0.73 -0.75 4.13 4.46 1bd9A1 VAL 40 HB 0.05 -0.07 0.20 -0.04 2.12 2.27 1bd9A1 VAL 40 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 1bd9A1 VAL 40 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 1bd9A1 LEU 41 H 0.14 0.79 0.46 -0.55 8.37 9.21 1bd9A1 LEU 41 HA -0.02 0.13 0.81 -0.75 4.35 4.51 1bd9A1 LEU 41 HB2 -0.16 0.03 -0.08 -0.04 1.64 1.39 1bd9A1 LEU 41 HB3 -0.21 -0.10 0.08 -0.04 1.64 1.36 1bd9A1 LEU 41 HG 0.02 0.05 -0.38 -0.04 1.64 1.30 1bd9A1 LEU 41 HD13 -0.37 -0.01 -0.21 -0.04 0.93 0.29 1bd9A1 LEU 41 HD23 -0.04 0.05 0.03 -0.04 0.89 0.89 1bd9A1 THR 42 H -0.11 0.09 0.15 -0.55 8.28 7.87 1bd9A1 THR 42 HA -0.04 0.34 0.94 -0.75 4.39 4.87 1bd9A1 THR 42 HB -0.09 -0.02 0.11 -0.04 4.32 4.28 1bd9A1 THR 42 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.16 1bd9A1 PRO 43 HA -0.14 0.11 0.31 -0.51 4.44 4.22 1bd9A1 PRO 43 HB2 -0.02 -0.21 0.02 -0.04 2.28 2.03 1bd9A1 PRO 43 HB3 -0.01 0.51 0.05 -0.04 2.02 2.53 1bd9A1 PRO 43 HG2 -0.14 -0.08 0.00 -0.04 2.03 1.77 1bd9A1 PRO 43 HG3 -0.08 0.09 -0.12 -0.04 2.03 1.87 1bd9A1 PRO 43 HD2 -0.11 -0.03 0.18 -0.04 3.68 3.67 1bd9A1 PRO 43 HD3 -0.05 0.29 0.27 -0.04 3.65 4.13 1bd9A1 THR 44 H -0.12 0.07 -0.16 -0.55 8.28 7.52 1bd9A1 THR 44 HA -0.42 0.10 0.41 -0.75 4.39 3.73 1bd9A1 THR 44 HB -0.13 -0.03 0.04 -0.04 4.32 4.16 1bd9A1 THR 44 HG23 -0.15 0.03 -0.08 -0.04 1.22 0.98 1bd9A1 GLN 45 H -0.19 0.07 -0.31 -0.55 8.47 7.49 1bd9A1 GLN 45 HA -0.19 0.02 0.29 -0.75 4.36 3.73 1bd9A1 GLN 45 HB2 -0.26 0.15 0.09 -0.04 2.15 2.09 1bd9A1 GLN 45 HB3 -0.27 -0.01 -0.09 -0.04 2.02 1.60 1bd9A1 GLN 45 HG2 -0.12 0.08 0.00 -0.04 2.40 2.32 1bd9A1 GLN 45 HG3 -0.13 -0.10 0.05 -0.04 2.39 2.17 1bd9A1 GLN 45 HE21 -0.05 0.04 0.09 -0.04 6.97 7.01 1bd9A1 GLN 45 HE22 -0.06 0.13 0.06 -0.04 7.69 7.78 1bd9A1 VAL 46 H -0.33 0.32 -0.34 -0.55 8.24 7.34 1bd9A1 VAL 46 HA -0.57 0.21 0.87 -0.75 4.13 3.88 1bd9A1 VAL 46 HB -0.35 0.03 0.06 -0.04 2.12 1.83 1bd9A1 VAL 46 HG13 -1.37 -0.02 -0.23 -0.04 0.97 -0.69 1bd9A1 VAL 46 HG23 -0.27 -0.01 -0.10 -0.04 0.95 0.53 1bd9A1 LYS 47 H -0.28 0.34 -0.30 -0.55 8.42 7.62 1bd9A1 LYS 47 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 1bd9A1 LYS 47 HB2 -0.72 -0.05 0.04 -0.04 1.87 1.10 1bd9A1 LYS 47 HB3 -1.01 0.00 0.09 -0.04 1.79 0.83 1bd9A1 LYS 47 HG2 -0.25 -0.04 -0.01 -0.04 1.46 1.13 1bd9A1 LYS 47 HG3 -0.22 -0.03 -0.25 -0.04 1.46 0.93 1bd9A1 LYS 47 HD2 -0.51 0.03 0.10 -0.04 1.69 1.27 1bd9A1 LYS 47 HD3 -0.24 -0.04 -0.01 -0.04 1.68 1.35 1bd9A1 LYS 47 HE2 -0.94 -0.05 -0.02 -0.04 2.99 1.95 1bd9A1 LYS 47 HE3 -0.21 -0.04 -0.01 -0.04 2.99 2.68 1bd9A1 ASN 48 H -0.05 0.07 -0.26 -0.55 8.53 7.74 1bd9A1 ASN 48 HA 0.00 0.21 0.84 -0.75 4.76 5.06 1bd9A1 ASN 48 HB2 -0.05 -0.06 0.02 -0.04 2.88 2.74 1bd9A1 ASN 48 HB3 -0.09 0.03 0.06 -0.04 2.79 2.75 1bd9A1 ASN 48 HD21 -0.06 0.00 -0.08 -0.04 7.03 6.85 1bd9A1 ASN 48 HD22 -0.08 -0.04 -0.05 -0.04 7.74 7.53 1bd9A1 ARG 49 H -0.41 0.06 0.04 -0.55 8.46 7.61 1bd9A1 ARG 49 HA -1.32 0.07 0.29 -0.75 4.34 2.62 1bd9A1 ARG 49 HB2 -0.27 -0.04 -0.07 -0.04 1.90 1.48 1bd9A1 ARG 49 HB3 -0.34 0.09 -0.01 -0.04 1.80 1.49 1bd9A1 ARG 49 HG2 -1.00 0.01 0.01 -0.04 1.67 0.65 1bd9A1 ARG 49 HG3 -0.44 -0.04 0.06 -0.04 1.67 1.21 1bd9A1 ARG 49 HD2 -0.09 -0.02 -0.03 -0.04 3.22 3.05 1bd9A1 ARG 49 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.12 1bd9A1 PRO 50 HA -0.63 0.02 0.57 -0.51 4.44 3.89 1bd9A1 PRO 50 HB2 -0.52 -0.01 -0.05 -0.04 2.28 1.65 1bd9A1 PRO 50 HB3 -1.01 -0.02 0.03 -0.04 2.02 0.97 1bd9A1 PRO 50 HG2 -0.35 -0.01 -0.04 -0.04 2.03 1.59 1bd9A1 PRO 50 HG3 -0.71 0.01 -0.03 -0.04 2.03 1.27 1bd9A1 PRO 50 HD2 -0.20 0.05 0.12 -0.04 3.68 3.61 1bd9A1 PRO 50 HD3 0.11 0.16 0.10 -0.04 3.65 3.98 1bd9A1 THR 51 H -0.26 0.25 0.26 -0.55 8.28 7.98 1bd9A1 THR 51 HA -0.12 0.11 0.55 -0.75 4.39 4.17 1bd9A1 THR 51 HB -0.08 -0.02 0.02 -0.04 4.32 4.20 1bd9A1 THR 51 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.04 1bd9A1 SER 52 H -0.27 0.37 0.03 -0.55 8.46 8.05 1bd9A1 SER 52 HA -0.12 0.10 0.32 -0.75 4.49 4.03 1bd9A1 SER 52 HB2 -0.09 0.02 0.09 -0.04 3.95 3.94 1bd9A1 SER 52 HB3 -0.09 0.14 -0.12 -0.04 3.93 3.81 1bd9A1 ILE 53 H -0.10 0.35 0.23 -0.55 8.25 8.18 1bd9A1 ILE 53 HA -0.20 0.33 0.93 -0.75 4.18 4.48 1bd9A1 ILE 53 HB -0.01 0.01 -0.03 -0.04 1.89 1.81 1bd9A1 ILE 53 HG12 -0.04 -0.03 0.02 -0.04 1.49 1.40 1bd9A1 ILE 53 HG13 0.17 -0.03 -0.15 -0.04 1.21 1.16 1bd9A1 ILE 53 HG23 -0.45 -0.01 -0.15 -0.04 0.93 0.27 1bd9A1 ILE 53 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1bd9A1 SER 54 H 0.08 0.58 0.30 -0.55 8.46 8.88 1bd9A1 SER 54 HA -0.11 0.07 0.55 -0.75 4.49 4.24 1bd9A1 SER 54 HB2 -0.03 0.07 -0.26 -0.04 3.95 3.69 1bd9A1 SER 54 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.91 1bd9A1 TRP 55 H -0.42 0.27 0.17 -0.55 7.97 7.44 1bd9A1 TRP 55 HA -0.05 0.22 0.62 -0.75 4.62 4.66 1bd9A1 TRP 55 HB2 -0.03 0.10 -0.04 -0.04 3.23 3.22 1bd9A1 TRP 55 HB3 -0.04 0.02 -0.16 -0.04 3.23 3.00 1bd9A1 TRP 55 HD1 -0.06 0.29 -0.39 -0.04 7.22 7.02 1bd9A1 TRP 55 HE1 -0.04 0.06 -0.31 -0.04 10.20 9.87 1bd9A1 TRP 55 HE3 -0.14 -0.08 -0.48 -0.04 7.59 6.85 1bd9A1 TRP 55 HZ2 -1.88 0.03 -0.19 -0.04 7.44 5.35 1bd9A1 TRP 55 HZ3 -0.20 0.03 -0.26 -0.04 7.13 6.65 1bd9A1 TRP 55 HH2 -0.62 0.20 -0.32 -0.04 7.19 6.42 1bd9A1 ASP 56 H 0.01 0.24 0.11 -0.55 8.40 8.21 1bd9A1 ASP 56 HA -0.20 -0.01 0.45 -0.75 4.63 4.11 1bd9A1 ASP 56 HB2 -0.11 0.02 0.15 -0.04 2.71 2.72 1bd9A1 ASP 56 HB3 -0.64 0.07 0.15 -0.04 2.70 2.24 1bd9A1 GLY 57 H -0.22 0.11 0.22 -0.55 8.43 7.99 1bd9A1 GLY 57 HA2 -0.09 -0.00 0.27 -0.51 4.01 3.68 1bd9A1 GLY 57 HA3 -0.05 0.17 0.61 -0.51 4.01 4.23 1bd9A1 LEU 58 H -0.57 0.24 0.00 -0.55 8.37 7.50 1bd9A1 LEU 58 HA -0.76 0.06 0.35 -0.75 4.35 3.25 1bd9A1 LEU 58 HB2 -2.07 0.00 -0.04 -0.04 1.64 -0.50 1bd9A1 LEU 58 HB3 -1.81 0.15 0.13 -0.04 1.64 0.07 1bd9A1 LEU 58 HG -0.49 -0.03 0.09 -0.04 1.64 1.17 1bd9A1 LEU 58 HD13 -0.41 -0.02 -0.26 -0.04 0.93 0.21 1bd9A1 LEU 58 HD23 -0.58 0.00 0.09 -0.04 0.89 0.35 1bd9A1 ASP 59 H 0.16 0.21 0.16 -0.55 8.40 8.38 1bd9A1 ASP 59 HA -0.03 0.10 0.87 -0.75 4.63 4.82 1bd9A1 ASP 59 HB2 0.08 0.17 -0.03 -0.04 2.71 2.89 1bd9A1 ASP 59 HB3 0.20 0.03 0.17 -0.04 2.70 3.06 1bd9A1 SER 60 H -0.02 0.22 0.12 -0.55 8.46 8.24 1bd9A1 SER 60 HA 0.03 0.04 0.34 -0.75 4.49 4.14 1bd9A1 SER 60 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1bd9A1 SER 60 HB3 -0.04 0.00 0.09 -0.04 3.93 3.94 1bd9A1 GLY 61 H 0.03 0.01 -0.32 -0.55 8.43 7.60 1bd9A1 GLY 61 HA2 0.02 0.18 0.66 -0.51 4.01 4.36 1bd9A1 GLY 61 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 1bd9A1 LYS 62 H 0.09 0.33 -0.23 -0.55 8.42 8.06 1bd9A1 LYS 62 HA -0.06 0.20 0.89 -0.75 4.32 4.60 1bd9A1 LYS 62 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1bd9A1 LYS 62 HB3 -0.44 0.11 0.03 -0.04 1.79 1.46 1bd9A1 LYS 62 HG2 -0.05 0.09 0.00 -0.04 1.46 1.46 1bd9A1 LYS 62 HG3 0.02 -0.14 -0.10 -0.04 1.46 1.20 1bd9A1 LYS 62 HD2 0.11 -0.04 0.03 -0.04 1.69 1.75 1bd9A1 LYS 62 HD3 -0.08 0.09 0.04 -0.04 1.68 1.69 1bd9A1 LYS 62 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 1bd9A1 LYS 62 HE3 0.07 0.00 0.01 -0.04 2.99 3.04 1bd9A1 LEU 63 H -0.17 0.19 0.15 -0.55 8.37 7.99 1bd9A1 LEU 63 HA 0.03 0.41 0.79 -0.75 4.35 4.83 1bd9A1 LEU 63 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1bd9A1 LEU 63 HB3 -0.00 -0.08 -0.04 -0.04 1.64 1.48 1bd9A1 LEU 63 HG -0.02 0.01 -0.20 -0.04 1.64 1.39 1bd9A1 LEU 63 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1bd9A1 LEU 63 HD23 0.03 0.04 -0.30 -0.04 0.89 0.61 1bd9A1 TYR 64 H 0.20 0.54 0.30 -0.55 8.29 8.79 1bd9A1 TYR 64 HA 0.11 0.20 1.03 -0.75 4.56 5.15 1bd9A1 TYR 64 HB2 0.17 0.04 -0.09 -0.04 3.06 3.14 1bd9A1 TYR 64 HB3 0.07 0.02 -0.03 -0.04 2.98 3.00 1bd9A1 TYR 64 HD2 0.15 0.11 -0.25 -0.04 7.15 7.12 1bd9A1 TYR 64 HE2 0.26 0.07 -0.05 -0.04 6.85 7.09 1bd9A1 THR 65 H 0.26 0.66 0.36 -0.55 8.28 9.01 1bd9A1 THR 65 HA 0.14 0.24 1.05 -0.75 4.39 5.06 1bd9A1 THR 65 HB 0.28 -0.03 0.17 -0.04 4.32 4.69 1bd9A1 THR 65 HG23 0.26 0.03 -0.11 -0.04 1.22 1.36 1bd9A1 LEU 66 H 0.08 0.66 0.34 -0.55 8.37 8.90 1bd9A1 LEU 66 HA 0.15 0.30 1.09 -0.75 4.35 5.15 1bd9A1 LEU 66 HB2 0.09 -0.00 -0.13 -0.04 1.64 1.56 1bd9A1 LEU 66 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 1bd9A1 LEU 66 HG 0.44 0.02 -0.38 -0.04 1.64 1.68 1bd9A1 LEU 66 HD13 0.17 0.03 -0.11 -0.04 0.93 0.97 1bd9A1 LEU 66 HD23 0.23 -0.01 -0.16 -0.04 0.89 0.91 1bd9A1 VAL 67 H 0.29 0.64 0.38 -0.55 8.24 9.00 1bd9A1 VAL 67 HA 0.10 0.34 1.10 -0.75 4.13 4.92 1bd9A1 VAL 67 HB 0.29 -0.04 0.03 -0.04 2.12 2.35 1bd9A1 VAL 67 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.96 1bd9A1 VAL 67 HG23 0.22 -0.00 -0.25 -0.04 0.95 0.88 1bd9A1 LEU 68 H 0.05 0.56 0.30 -0.55 8.37 8.73 1bd9A1 LEU 68 HA -0.34 0.29 0.95 -0.75 4.35 4.49 1bd9A1 LEU 68 HB2 -1.73 -0.01 -0.07 -0.04 1.64 -0.21 1bd9A1 LEU 68 HB3 -0.23 -0.04 0.09 -0.04 1.64 1.42 1bd9A1 LEU 68 HG -0.31 -0.02 -0.31 -0.04 1.64 0.96 1bd9A1 LEU 68 HD13 -1.16 0.01 -0.26 -0.04 0.93 -0.51 1bd9A1 LEU 68 HD23 -0.36 0.02 -0.16 -0.04 0.89 0.35 1bd9A1 THR 69 H -0.04 0.62 0.30 -0.55 8.28 8.61 1bd9A1 THR 69 HA 0.20 0.12 0.97 -0.75 4.39 4.93 1bd9A1 THR 69 HB 0.17 -0.01 -0.25 -0.04 4.32 4.19 1bd9A1 THR 69 HG23 0.15 0.02 -0.09 -0.04 1.22 1.25 1bd9A1 ASP 70 H 0.28 0.58 0.16 -0.55 8.40 8.87 1bd9A1 ASP 70 HA -0.17 0.37 1.02 -0.75 4.63 5.10 1bd9A1 ASP 70 HB2 0.10 0.01 -0.01 -0.04 2.71 2.77 1bd9A1 ASP 70 HB3 0.35 0.07 0.24 -0.04 2.70 3.31 1bd9A1 PRO 71 HA 0.06 0.04 0.55 -0.51 4.44 4.57 1bd9A1 PRO 71 HB2 -0.04 0.08 -0.04 -0.04 2.28 2.24 1bd9A1 PRO 71 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1bd9A1 PRO 71 HG2 -0.11 -0.01 0.05 -0.04 2.03 1.92 1bd9A1 PRO 71 HG3 -0.08 0.05 0.01 -0.04 2.03 1.97 1bd9A1 PRO 71 HD2 -0.17 0.50 0.36 -0.04 3.68 4.33 1bd9A1 PRO 71 HD3 -0.04 0.14 0.02 -0.04 3.65 3.73 1bd9A1 ASP 72 H -0.12 0.12 -0.32 -0.55 8.40 7.53 1bd9A1 ASP 72 HA -0.14 0.32 0.56 -0.75 4.63 4.61 1bd9A1 ASP 72 HB2 -0.36 -0.05 0.12 -0.04 2.71 2.37 1bd9A1 ASP 72 HB3 -0.39 -0.08 -0.07 -0.04 2.70 2.13 1bd9A1 ALA 73 H 0.04 0.29 -0.47 -0.55 8.40 7.72 1bd9A1 ALA 73 HA 0.09 0.19 0.62 -0.75 4.34 4.48 1bd9A1 ALA 73 HB3 0.28 0.02 -0.05 -0.04 1.41 1.61 1bd9A1 PRO 74 HA 0.16 0.06 0.39 -0.51 4.44 4.54 1bd9A1 PRO 74 HB2 0.05 0.03 0.11 -0.04 2.28 2.42 1bd9A1 PRO 74 HB3 0.16 0.01 0.11 -0.04 2.02 2.26 1bd9A1 PRO 74 HG2 -0.12 0.07 0.07 -0.04 2.03 2.00 1bd9A1 PRO 74 HG3 -0.19 0.01 0.11 -0.04 2.03 1.91 1bd9A1 PRO 74 HD2 -0.28 0.35 0.58 -0.04 3.68 4.28 1bd9A1 PRO 74 HD3 -0.86 0.03 0.22 -0.04 3.65 3.00 1bd9A1 SER 75 H -0.15 0.32 -0.32 -0.55 8.46 7.76 1bd9A1 SER 75 HA -0.43 0.29 0.63 -0.75 4.49 4.23 1bd9A1 SER 75 HB2 -0.09 0.14 0.19 -0.04 3.95 4.15 1bd9A1 SER 75 HB3 -0.06 0.05 -0.19 -0.04 3.93 3.69 1bd9A1 ARG 76 H -0.24 0.29 0.14 -0.55 8.46 8.10 1bd9A1 ARG 76 HA -0.16 0.08 0.48 -0.75 4.34 3.99 1bd9A1 ARG 76 HB2 -0.15 0.02 0.19 -0.04 1.90 1.91 1bd9A1 ARG 76 HB3 -0.10 -0.02 0.13 -0.04 1.80 1.77 1bd9A1 ARG 76 HG2 -0.07 0.00 -0.11 -0.04 1.67 1.44 1bd9A1 ARG 76 HG3 -0.09 0.02 0.06 -0.04 1.67 1.62 1bd9A1 ARG 76 HD2 -0.09 -0.06 0.03 -0.04 3.22 3.05 1bd9A1 ARG 76 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 1bd9A1 LYS 77 H -0.09 0.05 -0.14 -0.55 8.42 7.69 1bd9A1 LYS 77 HA -0.06 0.08 0.38 -0.75 4.32 3.97 1bd9A1 LYS 77 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.81 1bd9A1 LYS 77 HB3 -0.06 0.03 -0.16 -0.04 1.79 1.56 1bd9A1 LYS 77 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 1bd9A1 LYS 77 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 1bd9A1 LYS 77 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1bd9A1 LYS 77 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 1bd9A1 LYS 77 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1bd9A1 LYS 77 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1bd9A1 ASP 78 H -0.09 0.03 -0.44 -0.55 8.40 7.35 1bd9A1 ASP 78 HA -0.07 0.21 0.70 -0.75 4.63 4.72 1bd9A1 ASP 78 HB2 -0.06 0.03 -0.04 -0.04 2.71 2.60 1bd9A1 ASP 78 HB3 -0.09 -0.06 0.10 -0.04 2.70 2.62 1bd9A1 PRO 79 HA -0.11 0.08 0.28 -0.51 4.44 4.18 1bd9A1 PRO 79 HB2 -0.03 0.03 0.35 -0.04 2.28 2.59 1bd9A1 PRO 79 HB3 -0.08 0.04 0.17 -0.04 2.02 2.11 1bd9A1 PRO 79 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.99 1bd9A1 PRO 79 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1bd9A1 PRO 79 HD2 -0.06 0.07 -0.02 -0.04 3.68 3.63 1bd9A1 PRO 79 HD3 -0.07 0.32 -0.40 -0.04 3.65 3.46 1bd9A1 LYS 80 H -0.22 0.39 0.11 -0.55 8.42 8.14 1bd9A1 LYS 80 HA -0.06 0.07 0.22 -0.75 4.32 3.81 1bd9A1 LYS 80 HB2 -0.11 -0.01 0.11 -0.04 1.87 1.82 1bd9A1 LYS 80 HB3 -0.14 -0.03 0.06 -0.04 1.79 1.65 1bd9A1 LYS 80 HG2 -0.51 0.08 0.23 -0.04 1.46 1.21 1bd9A1 LYS 80 HG3 -0.94 -0.01 -0.04 -0.04 1.46 0.43 1bd9A1 LYS 80 HD2 -0.13 -0.02 0.02 -0.04 1.69 1.52 1bd9A1 LYS 80 HD3 -0.17 0.01 0.05 -0.04 1.68 1.52 1bd9A1 LYS 80 HE2 -0.21 0.00 0.05 -0.04 2.99 2.79 1bd9A1 LYS 80 HE3 -0.39 -0.00 0.01 -0.04 2.99 2.56 1bd9A1 TYR 81 H -0.13 0.49 -0.07 -0.55 8.29 8.03 1bd9A1 TYR 81 HA 0.10 0.16 0.80 -0.75 4.56 4.87 1bd9A1 TYR 81 HB2 0.22 0.01 -0.12 -0.04 3.06 3.13 1bd9A1 TYR 81 HB3 0.30 -0.11 0.08 -0.04 2.98 3.22 1bd9A1 TYR 81 HD2 0.11 0.04 -0.22 -0.04 7.15 7.03 1bd9A1 TYR 81 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 1bd9A1 ARG 82 H 0.08 0.58 -0.14 -0.55 8.46 8.43 1bd9A1 ARG 82 HA 0.14 -0.16 0.46 -0.75 4.34 4.03 1bd9A1 ARG 82 HB2 0.03 0.17 0.33 -0.04 1.90 2.39 1bd9A1 ARG 82 HB3 0.04 0.00 0.23 -0.04 1.80 2.03 1bd9A1 ARG 82 HG2 0.05 -0.04 -0.11 -0.04 1.67 1.53 1bd9A1 ARG 82 HG3 0.06 -0.15 0.16 -0.04 1.67 1.70 1bd9A1 ARG 82 HD2 0.01 -0.03 0.08 -0.04 3.22 3.24 1bd9A1 ARG 82 HD3 0.01 -0.01 0.06 -0.04 3.22 3.24 1bd9A1 GLU 83 H 0.15 0.64 0.35 -0.55 8.60 9.20 1bd9A1 GLU 83 HA 0.18 0.00 0.46 -0.75 4.29 4.18 1bd9A1 GLU 83 HB2 0.28 -0.01 -0.12 -0.04 2.09 2.21 1bd9A1 GLU 83 HB3 0.21 -0.11 -0.30 -0.04 1.99 1.75 1bd9A1 GLU 83 HG2 0.11 -0.05 -0.08 -0.04 2.34 2.28 1bd9A1 GLU 83 HG3 0.11 0.08 0.02 -0.04 2.34 2.50 1bd9A1 TRP 84 H 0.37 0.54 0.19 -0.55 7.97 8.52 1bd9A1 TRP 84 HA 0.10 0.27 0.68 -0.75 4.62 4.91 1bd9A1 TRP 84 HB2 0.14 -0.05 0.02 -0.04 3.23 3.30 1bd9A1 TRP 84 HB3 0.12 -0.06 0.11 -0.04 3.23 3.36 1bd9A1 TRP 84 HD1 -0.03 -0.05 -0.04 -0.04 7.22 7.06 1bd9A1 TRP 84 HE1 -0.14 -0.03 -0.00 -0.04 10.20 9.98 1bd9A1 TRP 84 HE3 -0.69 -0.12 -0.58 -0.04 7.59 6.16 1bd9A1 TRP 84 HZ2 -0.18 -0.07 0.00 -0.04 7.44 7.15 1bd9A1 TRP 84 HZ3 -0.86 0.04 -0.15 -0.04 7.13 6.13 1bd9A1 TRP 84 HH2 -0.30 0.04 -0.07 -0.04 7.19 6.82 1bd9A1 HIS 85 H -0.14 0.69 0.22 -0.55 8.41 8.64 1bd9A1 HIS 85 HA 0.03 -0.06 0.86 -0.75 4.63 4.71 1bd9A1 HIS 85 HB2 -0.63 -0.03 0.06 -0.04 3.26 2.63 1bd9A1 HIS 85 HB3 -0.46 -0.04 -0.01 -0.04 3.20 2.65 1bd9A1 HIS 85 HD2 -0.82 -0.07 -0.18 -0.04 6.97 5.86 1bd9A1 HIS 85 HE1 -0.26 0.26 0.03 -0.04 7.75 7.73 1bd9A1 HIS 86 H 0.19 0.45 0.35 -0.55 8.41 8.85 1bd9A1 HIS 86 HA 0.00 0.20 0.82 -0.75 4.63 4.89 1bd9A1 HIS 86 HB2 -0.09 -0.10 -0.03 -0.04 3.26 3.01 1bd9A1 HIS 86 HB3 -0.22 0.18 0.02 -0.04 3.20 3.14 1bd9A1 HIS 86 HD2 0.27 0.03 -0.05 -0.04 6.97 7.18 1bd9A1 HIS 86 HE1 -0.16 -0.11 -0.06 -0.04 7.75 7.37 1bd9A1 PHE 87 H 0.06 0.29 0.23 -0.55 8.34 8.36 1bd9A1 PHE 87 HA -0.02 0.42 0.45 -0.75 4.62 4.72 1bd9A1 PHE 87 HB2 0.17 0.04 -0.26 -0.04 3.15 3.07 1bd9A1 PHE 87 HB3 0.13 -0.15 -0.04 -0.04 3.06 2.95 1bd9A1 PHE 87 HD2 0.42 0.13 -0.10 -0.04 7.28 7.68 1bd9A1 PHE 87 HE2 0.19 -0.04 -0.08 -0.04 7.38 7.42 1bd9A1 PHE 87 HZ 0.11 -0.00 -0.10 -0.04 7.32 7.29 1bd9A1 LEU 88 H -0.09 0.55 0.15 -0.55 8.37 8.44 1bd9A1 LEU 88 HA -0.14 0.24 0.97 -0.75 4.35 4.67 1bd9A1 LEU 88 HB2 -0.15 0.06 -0.16 -0.04 1.64 1.34 1bd9A1 LEU 88 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.51 1bd9A1 LEU 88 HG -0.22 -0.06 -0.17 -0.04 1.64 1.14 1bd9A1 LEU 88 HD13 -0.50 0.01 -0.01 -0.04 0.93 0.39 1bd9A1 LEU 88 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.37 1bd9A1 VAL 89 H -0.15 0.71 0.34 -0.55 8.24 8.59 1bd9A1 VAL 89 HA -0.14 0.29 1.10 -0.75 4.13 4.63 1bd9A1 VAL 89 HB -0.13 -0.12 0.11 -0.04 2.12 1.94 1bd9A1 VAL 89 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.68 1bd9A1 VAL 89 HG23 -0.76 0.00 -0.22 -0.04 0.95 -0.06 1bd9A1 VAL 90 H -0.02 0.69 0.36 -0.55 8.24 8.72 1bd9A1 VAL 90 HA 0.06 0.15 1.00 -0.75 4.13 4.58 1bd9A1 VAL 90 HB 0.00 -0.06 0.14 -0.04 2.12 2.16 1bd9A1 VAL 90 HG13 0.10 -0.00 -0.14 -0.04 0.97 0.88 1bd9A1 VAL 90 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.90 1bd9A1 ASN 91 H 0.04 0.12 0.08 -0.55 8.53 8.23 1bd9A1 ASN 91 HA 0.03 -0.02 0.29 -0.75 4.76 4.31 1bd9A1 ASN 91 HB2 0.02 0.15 0.02 -0.04 2.88 3.03 1bd9A1 ASN 91 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 1bd9A1 ASN 91 HD21 -0.02 0.39 0.13 -0.04 7.03 7.49 1bd9A1 ASN 91 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1bd9A1 MET 92 H 0.12 0.56 0.00 -0.55 8.47 8.60 1bd9A1 MET 92 HA 0.09 0.12 0.39 -0.75 4.52 4.37 1bd9A1 MET 92 HB2 0.09 -0.05 -0.15 -0.04 2.15 2.01 1bd9A1 MET 92 HB3 0.19 0.06 -0.05 -0.04 2.03 2.19 1bd9A1 MET 92 HG2 0.19 0.19 -0.70 -0.04 2.63 2.28 1bd9A1 MET 92 HG3 0.11 0.18 -0.45 -0.04 2.56 2.36 1bd9A1 MET 92 HE3 0.17 0.03 -0.27 -0.04 2.10 1.99 1bd9A1 LYS 93 H 0.09 0.16 0.03 -0.55 8.42 8.14 1bd9A1 LYS 93 HA 0.12 0.23 0.65 -0.75 4.32 4.57 1bd9A1 LYS 93 HB2 0.06 -0.11 0.14 -0.04 1.87 1.92 1bd9A1 LYS 93 HB3 0.06 0.11 0.04 -0.04 1.79 1.95 1bd9A1 LYS 93 HG2 0.04 0.01 -0.08 -0.04 1.46 1.40 1bd9A1 LYS 93 HG3 0.05 0.08 0.00 -0.04 1.46 1.55 1bd9A1 LYS 93 HD2 0.03 -0.06 0.06 -0.04 1.69 1.68 1bd9A1 LYS 93 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 1bd9A1 LYS 93 HE2 0.03 0.07 0.02 -0.04 2.99 3.07 1bd9A1 LYS 93 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1bd9A1 GLY 94 H 0.31 0.65 0.22 -0.55 8.43 9.07 1bd9A1 GLY 94 HA2 0.25 0.11 0.16 -0.51 4.01 4.01 1bd9A1 GLY 94 HA3 0.05 -0.10 0.28 -0.51 4.01 3.74 1bd9A1 ASN 95 H -0.09 0.10 0.05 -0.55 8.53 8.05 1bd9A1 ASN 95 HA 0.13 0.19 0.61 -0.75 4.76 4.94 1bd9A1 ASN 95 HB2 -0.02 0.10 0.14 -0.04 2.88 3.06 1bd9A1 ASN 95 HB3 -0.42 -0.08 -0.06 -0.04 2.79 2.20 1bd9A1 ASN 95 HD21 -0.13 -0.07 0.05 -0.04 7.03 6.84 1bd9A1 ASN 95 HD22 -0.15 0.46 0.28 -0.04 7.74 8.29 1bd9A1 ASP 96 H 0.05 0.60 -0.32 -0.55 8.40 8.18 1bd9A1 ASP 96 HA 0.01 0.09 0.71 -0.75 4.63 4.68 1bd9A1 ASP 96 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 1bd9A1 ASP 96 HB3 0.04 0.15 0.21 -0.04 2.70 3.06 1bd9A1 ILE 97 H 0.03 0.32 0.04 -0.55 8.25 8.09 1bd9A1 ILE 97 HA 0.08 0.06 0.12 -0.75 4.18 3.69 1bd9A1 ILE 97 HB 0.06 0.02 0.03 -0.04 1.89 1.96 1bd9A1 ILE 97 HG12 0.09 -0.02 -0.12 -0.04 1.49 1.40 1bd9A1 ILE 97 HG13 0.03 0.08 -0.05 -0.04 1.21 1.22 1bd9A1 ILE 97 HG23 0.24 0.01 -0.17 -0.04 0.93 0.97 1bd9A1 ILE 97 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1bd9A1 SER 98 H 0.04 0.07 -0.17 -0.55 8.46 7.85 1bd9A1 SER 98 HA 0.06 0.11 0.33 -0.75 4.49 4.24 1bd9A1 SER 98 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1bd9A1 SER 98 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 1bd9A1 SER 99 H 0.04 0.29 -0.44 -0.55 8.46 7.81 1bd9A1 SER 99 HA 0.03 0.08 0.63 -0.75 4.49 4.49 1bd9A1 SER 99 HB2 0.03 -0.02 0.17 -0.04 3.95 4.10 1bd9A1 SER 99 HB3 0.03 -0.10 0.10 -0.04 3.93 3.92 1bd9A1 GLY 100 H 0.05 0.41 -0.22 -0.55 8.43 8.12 1bd9A1 GLY 100 HA2 0.04 0.24 0.15 -0.51 4.01 3.94 1bd9A1 GLY 100 HA3 0.03 -0.07 0.14 -0.51 4.01 3.61 1bd9A1 THR 101 H 0.01 0.80 0.26 -0.55 8.28 8.80 1bd9A1 THR 101 HA 0.02 0.11 0.82 -0.75 4.39 4.59 1bd9A1 THR 101 HB 0.00 -0.05 0.18 -0.04 4.32 4.41 1bd9A1 THR 101 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1bd9A1 VAL 102 H 0.02 0.22 0.09 -0.55 8.24 8.03 1bd9A1 VAL 102 HA -0.06 0.13 0.71 -0.75 4.13 4.15 1bd9A1 VAL 102 HB 0.07 -0.01 0.14 -0.04 2.12 2.28 1bd9A1 VAL 102 HG13 0.15 -0.01 -0.33 -0.04 0.97 0.74 1bd9A1 VAL 102 HG23 0.11 0.02 -0.09 -0.04 0.95 0.95 1bd9A1 LEU 103 H -0.05 0.47 0.33 -0.55 8.37 8.57 1bd9A1 LEU 103 HA 0.00 0.09 0.52 -0.75 4.35 4.21 1bd9A1 LEU 103 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.51 1bd9A1 LEU 103 HB3 0.01 0.07 -0.06 -0.04 1.64 1.62 1bd9A1 LEU 103 HG -0.02 0.03 -0.06 -0.04 1.64 1.55 1bd9A1 LEU 103 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1bd9A1 LEU 103 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1bd9A1 SER 104 H -0.03 0.31 0.10 -0.55 8.46 8.29 1bd9A1 SER 104 HA -0.04 0.18 0.80 -0.75 4.49 4.68 1bd9A1 SER 104 HB2 -0.14 -0.20 -0.03 -0.04 3.95 3.54 1bd9A1 SER 104 HB3 -0.29 0.17 -0.08 -0.04 3.93 3.69 1bd9A1 ASP 105 H 0.03 0.59 0.01 -0.55 8.40 8.49 1bd9A1 ASP 105 HA 0.29 -0.05 0.30 -0.75 4.63 4.42 1bd9A1 ASP 105 HB2 0.07 0.13 0.13 -0.04 2.71 3.01 1bd9A1 ASP 105 HB3 0.07 -0.07 -0.05 -0.04 2.70 2.61 1bd9A1 TYR 106 H 0.24 -0.01 0.14 -0.55 8.29 8.11 1bd9A1 TYR 106 HA -0.05 0.25 0.56 -0.75 4.56 4.58 1bd9A1 TYR 106 HB2 -0.95 -0.05 0.09 -0.04 3.06 2.10 1bd9A1 TYR 106 HB3 -0.20 -0.07 0.11 -0.04 2.98 2.77 1bd9A1 TYR 106 HD2 -0.49 -0.04 -0.20 -0.04 7.15 6.38 1bd9A1 TYR 106 HE2 0.09 0.02 -0.42 -0.04 6.85 6.50 1bd9A1 VAL 107 H -0.34 0.65 0.33 -0.55 8.24 8.33 1bd9A1 VAL 107 HA -0.13 0.08 0.88 -0.75 4.13 4.22 1bd9A1 VAL 107 HB -0.01 0.00 0.17 -0.04 2.12 2.24 1bd9A1 VAL 107 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 1bd9A1 VAL 107 HG23 0.01 0.06 -0.08 -0.04 0.95 0.89 1bd9A1 GLY 108 H -0.09 0.10 0.01 -0.55 8.43 7.91 1bd9A1 GLY 108 HA2 -0.27 0.12 0.28 -0.51 4.01 3.63 1bd9A1 GLY 108 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 1bd9A1 SER 109 H -0.17 0.14 -0.03 -0.55 8.46 7.85 1bd9A1 SER 109 HA -0.39 0.09 0.47 -0.75 4.49 3.91 1bd9A1 SER 109 HB2 -0.30 -0.08 0.00 -0.04 3.95 3.54 1bd9A1 SER 109 HB3 -0.50 -0.00 -0.19 -0.04 3.93 3.20 1bd9A1 GLY 110 H -0.03 0.19 -0.07 -0.55 8.43 7.98 1bd9A1 GLY 110 HA2 -0.05 0.07 0.71 -0.51 4.01 4.23 1bd9A1 GLY 110 HA3 -0.15 0.04 0.19 -0.51 4.01 3.58 1bd9A1 PRO 111 HA -0.21 0.19 0.53 -0.51 4.44 4.44 1bd9A1 PRO 111 HB2 -0.16 0.05 -0.01 -0.04 2.28 2.12 1bd9A1 PRO 111 HB3 -0.95 0.08 0.04 -0.04 2.02 1.15 1bd9A1 PRO 111 HG2 0.03 -0.14 -0.39 -0.04 2.03 1.49 1bd9A1 PRO 111 HG3 -0.02 0.10 -0.49 -0.04 2.03 1.58 1bd9A1 PRO 111 HD2 -0.06 0.10 -0.28 -0.04 3.68 3.40 1bd9A1 PRO 111 HD3 -0.06 0.04 -0.33 -0.04 3.65 3.27 1bd9A1 PRO 112 HA 0.12 -0.00 0.43 -0.51 4.44 4.47 1bd9A1 PRO 112 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 1bd9A1 PRO 112 HB3 -0.07 -0.00 0.13 -0.04 2.02 2.03 1bd9A1 PRO 112 HG2 0.10 0.04 0.16 -0.04 2.03 2.29 1bd9A1 PRO 112 HG3 0.07 0.06 0.13 -0.04 2.03 2.25 1bd9A1 PRO 112 HD2 0.26 0.28 0.30 -0.04 3.68 4.47 1bd9A1 PRO 112 HD3 0.13 0.19 0.34 -0.04 3.65 4.27 1bd9A1 LYS 113 H -0.19 0.11 0.17 -0.55 8.42 7.95 1bd9A1 LYS 113 HA -0.26 -0.04 0.53 -0.75 4.32 3.79 1bd9A1 LYS 113 HB2 -1.50 0.01 0.15 -0.04 1.87 0.49 1bd9A1 LYS 113 HB3 -0.54 0.04 0.10 -0.04 1.79 1.34 1bd9A1 LYS 113 HG2 -0.51 0.03 -0.07 -0.04 1.46 0.88 1bd9A1 LYS 113 HG3 -0.88 -0.05 0.08 -0.04 1.46 0.57 1bd9A1 LYS 113 HD2 -2.55 -0.01 -0.01 -0.04 1.69 -0.92 1bd9A1 LYS 113 HD3 -0.85 0.02 -0.00 -0.04 1.68 0.81 1bd9A1 LYS 113 HE2 -0.48 0.01 -0.02 -0.04 2.99 2.46 1bd9A1 LYS 113 HE3 -0.41 0.01 -0.02 -0.04 2.99 2.53 1bd9A1 GLY 114 H -0.08 0.07 0.22 -0.55 8.43 8.10 1bd9A1 GLY 114 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 1bd9A1 GLY 114 HA3 -0.09 0.16 0.47 -0.51 4.01 4.04 1bd9A1 THR 115 H 0.05 0.41 -0.22 -0.55 8.28 7.97 1bd9A1 THR 115 HA 0.02 0.15 0.73 -0.75 4.39 4.53 1bd9A1 THR 115 HB 0.08 -0.05 0.29 -0.04 4.32 4.59 1bd9A1 THR 115 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 1bd9A1 GLY 116 H 0.07 -0.09 -0.23 -0.55 8.43 7.64 1bd9A1 GLY 116 HA2 0.07 -0.04 0.28 -0.51 4.01 3.81 1bd9A1 GLY 116 HA3 0.05 0.09 0.41 -0.51 4.01 4.06 1bd9A1 LEU 117 H 0.07 0.07 0.13 -0.55 8.37 8.09 1bd9A1 LEU 117 HA 0.15 0.12 0.31 -0.75 4.35 4.17 1bd9A1 LEU 117 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1bd9A1 LEU 117 HB3 0.08 0.05 -0.08 -0.04 1.64 1.65 1bd9A1 LEU 117 HG 0.07 -0.09 -0.02 -0.04 1.64 1.55 1bd9A1 LEU 117 HD13 0.04 0.01 -0.02 -0.04 0.93 0.93 1bd9A1 LEU 117 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.73 1bd9A1 HIS 118 H 0.24 0.57 0.35 -0.55 8.41 9.03 1bd9A1 HIS 118 HA -0.13 0.16 0.96 -0.75 4.63 4.86 1bd9A1 HIS 118 HB2 -0.42 -0.05 -0.02 -0.04 3.26 2.73 1bd9A1 HIS 118 HB3 -0.48 -0.04 -0.05 -0.04 3.20 2.59 1bd9A1 HIS 118 HD2 0.02 0.10 -0.32 -0.04 6.97 6.73 1bd9A1 HIS 118 HE1 0.02 -0.09 -0.01 -0.04 7.75 7.62 1bd9A1 ARG 119 H -0.19 0.12 0.13 -0.55 8.46 7.96 1bd9A1 ARG 119 HA -0.14 0.13 0.70 -0.75 4.34 4.27 1bd9A1 ARG 119 HB2 -0.18 -0.04 0.15 -0.04 1.90 1.79 1bd9A1 ARG 119 HB3 -0.17 0.03 -0.01 -0.04 1.80 1.60 1bd9A1 ARG 119 HG2 -0.11 -0.02 -0.05 -0.04 1.67 1.45 1bd9A1 ARG 119 HG3 -0.11 -0.06 -0.05 -0.04 1.67 1.41 1bd9A1 ARG 119 HD2 -0.17 0.03 -0.01 -0.04 3.22 3.03 1bd9A1 ARG 119 HD3 -0.12 0.06 0.03 -0.04 3.22 3.16 1bd9A1 TYR 120 H -0.26 0.82 0.37 -0.55 8.29 8.66 1bd9A1 TYR 120 HA -0.31 0.18 0.82 -0.75 4.56 4.50 1bd9A1 TYR 120 HB2 -1.90 0.01 0.12 -0.04 3.06 1.24 1bd9A1 TYR 120 HB3 -0.80 -0.02 -0.04 -0.04 2.98 2.09 1bd9A1 TYR 120 HD2 -0.48 0.05 -0.15 -0.04 7.15 6.52 1bd9A1 TYR 120 HE2 -0.21 0.05 -0.08 -0.04 6.85 6.57 1bd9A1 VAL 121 H -0.12 0.75 0.27 -0.55 8.24 8.60 1bd9A1 VAL 121 HA 0.05 0.20 1.22 -0.75 4.13 4.84 1bd9A1 VAL 121 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 1bd9A1 VAL 121 HG13 0.18 0.02 -0.09 -0.04 0.97 1.04 1bd9A1 VAL 121 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1bd9A1 TRP 122 H 0.39 0.40 0.27 -0.55 7.97 8.49 1bd9A1 TRP 122 HA 0.18 0.29 1.00 -0.75 4.62 5.34 1bd9A1 TRP 122 HB2 0.17 -0.10 0.09 -0.04 3.23 3.36 1bd9A1 TRP 122 HB3 0.12 0.01 -0.08 -0.04 3.23 3.24 1bd9A1 TRP 122 HD1 0.38 -0.05 -0.14 -0.04 7.22 7.37 1bd9A1 TRP 122 HE1 0.52 -0.01 -0.13 -0.04 10.20 10.54 1bd9A1 TRP 122 HE3 0.18 0.10 -0.12 -0.04 7.59 7.71 1bd9A1 TRP 122 HZ2 0.33 0.04 -0.11 -0.04 7.44 7.66 1bd9A1 TRP 122 HZ3 0.43 -0.01 -0.26 -0.04 7.13 7.25 1bd9A1 TRP 122 HH2 0.36 0.01 -0.12 -0.04 7.19 7.40 1bd9A1 LEU 123 H 0.38 0.65 0.40 -0.55 8.37 9.26 1bd9A1 LEU 123 HA 0.04 0.22 1.06 -0.75 4.35 4.92 1bd9A1 LEU 123 HB2 0.24 -0.06 0.00 -0.04 1.64 1.79 1bd9A1 LEU 123 HB3 -0.20 0.04 -0.07 -0.04 1.64 1.36 1bd9A1 LEU 123 HG 0.27 -0.05 -0.70 -0.04 1.64 1.12 1bd9A1 LEU 123 HD13 0.31 -0.02 -0.19 -0.04 0.93 0.99 1bd9A1 LEU 123 HD23 0.24 0.02 -0.03 -0.04 0.89 1.07 1bd9A1 VAL 124 H -0.33 0.75 0.36 -0.55 8.24 8.47 1bd9A1 VAL 124 HA -0.09 0.38 1.09 -0.75 4.13 4.75 1bd9A1 VAL 124 HB -0.77 -0.11 0.08 -0.04 2.12 1.28 1bd9A1 VAL 124 HG13 -0.85 -0.00 -0.21 -0.04 0.97 -0.13 1bd9A1 VAL 124 HG23 -0.54 -0.01 -0.27 -0.04 0.95 0.09 1bd9A1 TYR 125 H 0.19 0.69 0.37 -0.55 8.29 8.99 1bd9A1 TYR 125 HA 0.03 0.08 1.00 -0.75 4.56 4.92 1bd9A1 TYR 125 HB2 0.11 -0.09 0.08 -0.04 3.06 3.12 1bd9A1 TYR 125 HB3 0.07 0.13 0.01 -0.04 2.98 3.15 1bd9A1 TYR 125 HD2 0.09 0.20 -0.20 -0.04 7.15 7.20 1bd9A1 TYR 125 HE2 0.11 -0.01 -0.15 -0.04 6.85 6.75 1bd9A1 GLU 126 H 0.16 0.16 0.16 -0.55 8.60 8.54 1bd9A1 GLU 126 HA -0.01 0.12 0.76 -0.75 4.29 4.41 1bd9A1 GLU 126 HB2 0.21 -0.06 0.12 -0.04 2.09 2.31 1bd9A1 GLU 126 HB3 0.08 -0.01 0.12 -0.04 1.99 2.15 1bd9A1 GLU 126 HG2 -0.07 0.20 -0.02 -0.04 2.34 2.40 1bd9A1 GLU 126 HG3 -0.23 -0.02 0.08 -0.04 2.34 2.13 1bd9A1 GLN 127 H -0.18 0.82 0.43 -0.55 8.47 8.99 1bd9A1 GLN 127 HA 0.01 0.22 0.98 -0.75 4.36 4.82 1bd9A1 GLN 127 HB2 -0.04 -0.05 -0.01 -0.04 2.15 2.01 1bd9A1 GLN 127 HB3 -0.01 0.06 0.18 -0.04 2.02 2.21 1bd9A1 GLN 127 HG2 0.03 0.07 -0.07 -0.04 2.40 2.39 1bd9A1 GLN 127 HG3 0.05 -0.03 -0.25 -0.04 2.39 2.12 1bd9A1 GLN 127 HE21 0.00 -0.18 0.08 -0.04 6.97 6.83 1bd9A1 GLN 127 HE22 -0.01 0.47 0.03 -0.04 7.69 8.15 1bd9A1 ASP 128 H -0.00 0.20 0.19 -0.55 8.40 8.24 1bd9A1 ASP 128 HA -0.02 0.16 0.85 -0.75 4.63 4.87 1bd9A1 ASP 128 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 1bd9A1 ASP 128 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.76 1bd9A1 ARG 129 H -0.01 0.18 0.09 -0.55 8.46 8.17 1bd9A1 ARG 129 HA -0.01 0.09 0.43 -0.75 4.34 4.10 1bd9A1 ARG 129 HB2 -0.00 0.04 0.13 -0.04 1.90 2.02 1bd9A1 ARG 129 HB3 -0.00 0.11 -0.11 -0.04 1.80 1.75 1bd9A1 ARG 129 HG2 0.00 -0.15 -0.18 -0.04 1.67 1.31 1bd9A1 ARG 129 HG3 0.00 0.17 -0.37 -0.04 1.67 1.43 1bd9A1 ARG 129 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1bd9A1 ARG 129 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.07 1bd9A1 PRO 130 HA -0.01 -0.01 0.51 -0.51 4.44 4.42 1bd9A1 PRO 130 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.25 1bd9A1 PRO 130 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1bd9A1 PRO 130 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1bd9A1 PRO 130 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1bd9A1 PRO 130 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 1bd9A1 PRO 130 HD3 -0.00 0.13 0.21 -0.04 3.65 3.94 1bd9A1 LEU 131 H -0.03 0.05 0.19 -0.55 8.37 8.03 1bd9A1 LEU 131 HA -0.02 0.21 0.77 -0.75 4.35 4.55 1bd9A1 LEU 131 HB2 -0.12 -0.09 0.03 -0.04 1.64 1.43 1bd9A1 LEU 131 HB3 -0.29 0.02 -0.09 -0.04 1.64 1.25 1bd9A1 LEU 131 HG -0.04 -0.04 0.02 -0.04 1.64 1.54 1bd9A1 LEU 131 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.66 1bd9A1 LEU 131 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1bd9A1 LYS 132 H -0.01 0.26 -0.01 -0.55 8.42 8.11 1bd9A1 LYS 132 HA -0.01 0.17 0.81 -0.75 4.32 4.54 1bd9A1 LYS 132 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1bd9A1 LYS 132 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1bd9A1 LYS 132 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1bd9A1 LYS 132 HG3 0.00 0.01 -0.24 -0.04 1.46 1.20 1bd9A1 LYS 132 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1bd9A1 LYS 132 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1bd9A1 LYS 132 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1bd9A1 LYS 132 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1bd9A1 CYS 133 H -0.04 0.19 0.01 -0.55 8.50 8.12 1bd9A1 CYS 133 HA 0.07 0.18 0.93 -0.75 4.58 5.00 1bd9A1 CYS 133 HB2 -0.01 0.06 0.01 -0.04 2.97 2.99 1bd9A1 CYS 133 HB3 0.05 -0.06 -0.01 -0.04 2.97 2.91 1bd9A1 ASP 134 H 0.22 0.15 0.12 -0.55 8.40 8.34 1bd9A1 ASP 134 HA 0.06 0.22 0.63 -0.75 4.63 4.78 1bd9A1 ASP 134 HB2 0.04 0.01 0.11 -0.04 2.71 2.82 1bd9A1 ASP 134 HB3 0.06 0.01 -0.04 -0.04 2.70 2.69 1bd9A1 GLU 135 H 0.16 -0.05 -0.26 -0.55 8.60 7.91 1bd9A1 GLU 135 HA 0.09 0.06 0.31 -0.75 4.29 4.00 1bd9A1 GLU 135 HB2 0.18 -0.10 -0.02 -0.04 2.09 2.10 1bd9A1 GLU 135 HB3 0.11 0.21 -0.11 -0.04 1.99 2.17 1bd9A1 GLU 135 HG2 0.35 -0.00 -0.03 -0.04 2.34 2.62 1bd9A1 GLU 135 HG3 0.21 0.06 0.01 -0.04 2.34 2.58 1bd9A1 PRO 136 HA -0.03 -0.01 0.43 -0.51 4.44 4.32 1bd9A1 PRO 136 HB2 -0.15 0.05 -0.03 -0.04 2.28 2.11 1bd9A1 PRO 136 HB3 -0.16 -0.02 0.09 -0.04 2.02 1.89 1bd9A1 PRO 136 HG2 -0.18 0.02 0.07 -0.04 2.03 1.90 1bd9A1 PRO 136 HG3 -0.10 0.02 0.09 -0.04 2.03 2.00 1bd9A1 PRO 136 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 1bd9A1 PRO 136 HD3 0.02 0.09 0.20 -0.04 3.65 3.92 1bd9A1 ILE 137 H -0.02 0.03 0.19 -0.55 8.25 7.90 1bd9A1 ILE 137 HA 0.00 0.33 0.79 -0.75 4.18 4.54 1bd9A1 ILE 137 HB -0.00 -0.10 0.20 -0.04 1.89 1.94 1bd9A1 ILE 137 HG12 0.00 0.03 0.08 -0.04 1.49 1.57 1bd9A1 ILE 137 HG13 0.01 -0.08 0.05 -0.04 1.21 1.15 1bd9A1 ILE 137 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 1bd9A1 ILE 137 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1bd9A1 LEU 138 H -0.01 0.71 0.38 -0.55 8.37 8.90 1bd9A1 LEU 138 HA -0.02 0.10 1.02 -0.75 4.35 4.69 1bd9A1 LEU 138 HB2 -0.09 -0.11 0.13 -0.04 1.64 1.52 1bd9A1 LEU 138 HB3 -0.08 0.11 0.04 -0.04 1.64 1.67 1bd9A1 LEU 138 HG -0.01 0.16 -0.13 -0.04 1.64 1.62 1bd9A1 LEU 138 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 1bd9A1 LEU 138 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 1bd9A1 SER 139 H -0.01 0.11 0.14 -0.55 8.46 8.15 1bd9A1 SER 139 HA 0.02 0.12 0.61 -0.75 4.49 4.47 1bd9A1 SER 139 HB2 0.02 -0.03 0.13 -0.04 3.95 4.02 1bd9A1 SER 139 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1bd9A1 ASN 140 H 0.02 0.11 0.07 -0.55 8.53 8.19 1bd9A1 ASN 140 HA -0.01 0.34 0.71 -0.75 4.76 5.04 1bd9A1 ASN 140 HB2 0.01 0.09 -0.01 -0.04 2.88 2.93 1bd9A1 ASN 140 HB3 0.04 -0.04 -0.40 -0.04 2.79 2.35 1bd9A1 ASN 140 HD21 0.07 -0.09 0.02 -0.04 7.03 6.98 1bd9A1 ASN 140 HD22 0.09 0.27 0.05 -0.04 7.74 8.11 1bd9A1 ARG 141 H 0.01 -0.02 -0.46 -0.55 8.46 7.44 1bd9A1 ARG 141 HA 0.01 0.36 0.78 -0.75 4.34 4.73 1bd9A1 ARG 141 HB2 0.01 -0.12 0.07 -0.04 1.90 1.82 1bd9A1 ARG 141 HB3 0.01 0.07 0.25 -0.04 1.80 2.09 1bd9A1 ARG 141 HG2 0.01 0.15 -0.06 -0.04 1.67 1.73 1bd9A1 ARG 141 HG3 0.02 -0.16 -0.24 -0.04 1.67 1.25 1bd9A1 ARG 141 HD2 0.02 -0.07 0.00 -0.04 3.22 3.13 1bd9A1 ARG 141 HD3 0.01 0.02 0.05 -0.04 3.22 3.27 1bd9A1 SER 142 H 0.01 0.35 -0.20 -0.55 8.46 8.06 1bd9A1 SER 142 HA 0.02 0.41 0.63 -0.75 4.49 4.80 1bd9A1 SER 142 HB2 0.01 0.11 -0.03 -0.04 3.95 4.01 1bd9A1 SER 142 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.81 1bd9A1 GLY 143 H 0.04 0.20 0.14 -0.55 8.43 8.26 1bd9A1 GLY 143 HA2 0.12 0.22 0.64 -0.51 4.01 4.49 1bd9A1 GLY 143 HA3 0.16 -0.00 0.32 -0.51 4.01 3.98 1bd9A1 ASP 144 H -0.01 0.03 -0.14 -0.55 8.40 7.74 1bd9A1 ASP 144 HA -0.15 -0.04 0.35 -0.75 4.63 4.03 1bd9A1 ASP 144 HB2 0.08 0.03 0.04 -0.04 2.71 2.82 1bd9A1 ASP 144 HB3 0.29 0.05 -0.05 -0.04 2.70 2.95 1bd9A1 HIS 145 H -0.45 0.06 0.19 -0.55 8.41 7.66 1bd9A1 HIS 145 HA -0.06 0.01 0.30 -0.75 4.63 4.13 1bd9A1 HIS 145 HB2 -0.05 0.19 -0.08 -0.04 3.26 3.29 1bd9A1 HIS 145 HB3 -0.00 0.01 0.16 -0.04 3.20 3.32 1bd9A1 HIS 145 HD2 -0.00 0.03 0.02 -0.04 6.97 6.98 1bd9A1 HIS 145 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1bd9A1 ARG 146 H -0.35 0.28 -0.26 -0.55 8.46 7.58 1bd9A1 ARG 146 HA -0.49 0.12 0.54 -0.75 4.34 3.77 1bd9A1 ARG 146 HB2 -1.34 -0.01 0.14 -0.04 1.90 0.65 1bd9A1 ARG 146 HB3 -3.06 -0.07 0.02 -0.04 1.80 -1.35 1bd9A1 ARG 146 HG2 -0.50 0.14 -0.30 -0.04 1.67 0.96 1bd9A1 ARG 146 HG3 -0.67 -0.08 0.01 -0.04 1.67 0.88 1bd9A1 ARG 146 HD2 -1.32 0.01 0.03 -0.04 3.22 1.91 1bd9A1 ARG 146 HD3 -1.13 -0.02 0.02 -0.04 3.22 2.05 1bd9A1 GLY 147 H -0.39 -0.02 0.05 -0.55 8.43 7.53 1bd9A1 GLY 147 HA2 -0.02 0.13 0.48 -0.51 4.01 4.09 1bd9A1 GLY 147 HA3 0.00 -0.05 0.30 -0.51 4.01 3.74 1bd9A1 LYS 148 H 0.17 0.54 -0.03 -0.55 8.42 8.54 1bd9A1 LYS 148 HA 0.10 0.27 0.17 -0.75 4.32 4.11 1bd9A1 LYS 148 HB2 0.04 0.12 0.05 -0.04 1.87 2.05 1bd9A1 LYS 148 HB3 0.05 -0.07 0.18 -0.04 1.79 1.91 1bd9A1 LYS 148 HG2 0.13 -0.04 -0.13 -0.04 1.46 1.38 1bd9A1 LYS 148 HG3 0.06 -0.08 -0.14 -0.04 1.46 1.26 1bd9A1 LYS 148 HD2 0.09 -0.03 0.02 -0.04 1.69 1.73 1bd9A1 LYS 148 HD3 0.05 -0.08 0.02 -0.04 1.68 1.64 1bd9A1 LYS 148 HE2 0.06 -0.07 0.02 -0.04 2.99 2.96 1bd9A1 LYS 148 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 1bd9A1 PHE 149 H 0.19 0.70 0.02 -0.55 8.34 8.70 1bd9A1 PHE 149 HA -0.09 0.10 0.66 -0.75 4.62 4.53 1bd9A1 PHE 149 HB2 -0.25 0.25 0.04 -0.04 3.15 3.14 1bd9A1 PHE 149 HB3 -0.05 -0.05 -0.00 -0.04 3.06 2.91 1bd9A1 PHE 149 HD2 -0.28 0.02 -0.14 -0.04 7.28 6.83 1bd9A1 PHE 149 HE2 -0.23 -0.03 -0.08 -0.04 7.38 7.00 1bd9A1 PHE 149 HZ -0.57 -0.02 -0.07 -0.04 7.32 6.62 1bd9A1 LYS 150 H -0.83 0.21 0.07 -0.55 8.42 7.31 1bd9A1 LYS 150 HA -0.05 0.19 0.77 -0.75 4.32 4.48 1bd9A1 LYS 150 HB2 -0.18 -0.01 0.17 -0.04 1.87 1.80 1bd9A1 LYS 150 HB3 -0.09 -0.13 0.10 -0.04 1.79 1.63 1bd9A1 LYS 150 HG2 -0.05 0.13 -0.35 -0.04 1.46 1.16 1bd9A1 LYS 150 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1bd9A1 LYS 150 HD2 0.00 -0.08 0.09 -0.04 1.69 1.66 1bd9A1 LYS 150 HD3 0.03 0.21 0.05 -0.04 1.68 1.93 1bd9A1 LYS 150 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1bd9A1 LYS 150 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1bd9A1 VAL 151 H 0.09 0.26 0.02 -0.55 8.24 8.06 1bd9A1 VAL 151 HA -0.03 0.05 0.34 -0.75 4.13 3.73 1bd9A1 VAL 151 HB 0.40 0.02 0.01 -0.04 2.12 2.51 1bd9A1 VAL 151 HG13 0.23 0.04 -0.12 -0.04 0.97 1.08 1bd9A1 VAL 151 HG23 0.34 0.01 -0.10 -0.04 0.95 1.16 1bd9A1 ALA 152 H 0.04 0.21 -0.16 -0.55 8.40 7.94 1bd9A1 ALA 152 HA 0.06 0.07 0.46 -0.75 4.34 4.18 1bd9A1 ALA 152 HB3 0.05 0.06 0.08 -0.04 1.41 1.57 1bd9A1 SER 153 H -0.09 0.14 -0.24 -0.55 8.46 7.73 1bd9A1 SER 153 HA -0.08 0.07 0.46 -0.75 4.49 4.19 1bd9A1 SER 153 HB2 -0.17 0.12 0.16 -0.04 3.95 4.01 1bd9A1 SER 153 HB3 -0.11 0.00 0.00 -0.04 3.93 3.78 1bd9A1 PHE 154 H -0.11 0.47 -0.03 -0.55 8.34 8.11 1bd9A1 PHE 154 HA -0.11 0.04 0.43 -0.75 4.62 4.24 1bd9A1 PHE 154 HB2 -0.34 0.00 0.05 -0.04 3.15 2.82 1bd9A1 PHE 154 HB3 -0.12 0.05 0.10 -0.04 3.06 3.05 1bd9A1 PHE 154 HD2 0.07 0.03 -0.15 -0.04 7.28 7.20 1bd9A1 PHE 154 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.29 1bd9A1 PHE 154 HZ -0.16 -0.03 -0.10 -0.04 7.32 6.99 1bd9A1 ARG 155 H 0.03 0.61 -0.12 -0.55 8.46 8.43 1bd9A1 ARG 155 HA -0.17 0.01 0.37 -0.75 4.34 3.80 1bd9A1 ARG 155 HB2 -0.68 -0.01 -0.01 -0.04 1.90 1.16 1bd9A1 ARG 155 HB3 -0.66 -0.02 0.04 -0.04 1.80 1.12 1bd9A1 ARG 155 HG2 -0.20 -0.07 -0.03 -0.04 1.67 1.33 1bd9A1 ARG 155 HG3 -0.11 0.11 0.14 -0.04 1.67 1.77 1bd9A1 ARG 155 HD2 -0.06 0.11 -0.35 -0.04 3.22 2.88 1bd9A1 ARG 155 HD3 -0.09 0.08 -0.25 -0.04 3.22 2.92 1bd9A1 LYS 156 H -0.11 0.44 -0.26 -0.55 8.42 7.94 1bd9A1 LYS 156 HA -0.08 0.11 0.38 -0.75 4.32 3.98 1bd9A1 LYS 156 HB2 -0.08 0.06 0.17 -0.04 1.87 1.98 1bd9A1 LYS 156 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.67 1bd9A1 LYS 156 HG2 -0.03 0.00 0.01 -0.04 1.46 1.41 1bd9A1 LYS 156 HG3 -0.03 0.11 0.08 -0.04 1.46 1.57 1bd9A1 LYS 156 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1bd9A1 LYS 156 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 1bd9A1 LYS 156 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1bd9A1 LYS 156 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1bd9A1 LYS 157 H -0.23 0.49 -0.23 -0.55 8.42 7.90 1bd9A1 LYS 157 HA -0.27 -0.02 0.36 -0.75 4.32 3.64 1bd9A1 LYS 157 HB2 -0.29 -0.04 0.14 -0.04 1.87 1.63 1bd9A1 LYS 157 HB3 -0.47 0.17 0.24 -0.04 1.79 1.69 1bd9A1 LYS 157 HG2 -1.39 0.01 -0.28 -0.04 1.46 -0.24 1bd9A1 LYS 157 HG3 -0.49 -0.05 0.04 -0.04 1.46 0.91 1bd9A1 LYS 157 HD2 -0.25 0.00 0.01 -0.04 1.69 1.41 1bd9A1 LYS 157 HD3 -0.44 -0.01 0.01 -0.04 1.68 1.20 1bd9A1 LYS 157 HE2 -0.43 -0.01 -0.01 -0.04 2.99 2.50 1bd9A1 LYS 157 HE3 -0.20 0.00 -0.00 -0.04 2.99 2.75 1bd9A1 TYR 158 H -0.30 0.38 -0.33 -0.55 8.29 7.49 1bd9A1 TYR 158 HA -0.16 0.10 0.68 -0.75 4.56 4.41 1bd9A1 TYR 158 HB2 -0.37 0.06 0.08 -0.04 3.06 2.79 1bd9A1 TYR 158 HB3 -0.17 -0.08 0.13 -0.04 2.98 2.81 1bd9A1 TYR 158 HD2 -0.81 0.12 0.00 -0.04 7.15 6.42 1bd9A1 TYR 158 HE2 -0.29 0.05 0.02 -0.04 6.85 6.59 1bd9A1 GLU 159 H -0.13 0.53 -0.59 -0.55 8.60 7.87 1bd9A1 GLU 159 HA -0.05 0.06 0.32 -0.75 4.29 3.87 1bd9A1 GLU 159 HB2 -0.02 0.10 -0.20 -0.04 2.09 1.93 1bd9A1 GLU 159 HB3 -0.02 -0.10 0.17 -0.04 1.99 2.00 1bd9A1 GLU 159 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1bd9A1 GLU 159 HG3 -0.08 0.11 -0.14 -0.04 2.34 2.19 1bd9A1 LEU 160 H -0.05 0.56 -0.11 -0.55 8.37 8.22 1bd9A1 LEU 160 HA 0.03 0.08 0.76 -0.75 4.35 4.46 1bd9A1 LEU 160 HB2 -0.11 -0.06 -0.03 -0.04 1.64 1.41 1bd9A1 LEU 160 HB3 0.09 -0.02 0.03 -0.04 1.64 1.70 1bd9A1 LEU 160 HG -0.02 0.08 -0.14 -0.04 1.64 1.52 1bd9A1 LEU 160 HD13 0.00 -0.06 -0.05 -0.04 0.93 0.78 1bd9A1 LEU 160 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1bd9A1 ARG 161 H 0.08 0.10 0.14 -0.55 8.46 8.22 1bd9A1 ARG 161 HA 0.05 0.06 0.44 -0.75 4.34 4.13 1bd9A1 ARG 161 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 1bd9A1 ARG 161 HB3 0.04 -0.06 0.15 -0.04 1.80 1.89 1bd9A1 ARG 161 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.64 1bd9A1 ARG 161 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 1bd9A1 ARG 161 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1bd9A1 ARG 161 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1bd9A1 ALA 162 H 0.05 0.03 0.10 -0.55 8.40 8.03 1bd9A1 ALA 162 HA 0.14 0.05 0.42 -0.75 4.34 4.19 1bd9A1 ALA 162 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1bd9A1 PRO 163 HA -0.42 0.07 0.48 -0.51 4.44 4.06 1bd9A1 PRO 163 HB2 -0.36 -0.08 -0.07 -0.04 2.28 1.73 1bd9A1 PRO 163 HB3 -0.67 0.04 0.10 -0.04 2.02 1.45 1bd9A1 PRO 163 HG2 -0.20 0.22 -0.04 -0.04 2.03 1.97 1bd9A1 PRO 163 HG3 -0.19 -0.04 -0.02 -0.04 2.03 1.74 1bd9A1 PRO 163 HD2 -0.09 0.23 0.01 -0.04 3.68 3.78 1bd9A1 PRO 163 HD3 0.14 0.02 0.16 -0.04 3.65 3.93 1bd9A1 VAL 164 H -0.21 0.33 0.37 -0.55 8.24 8.18 1bd9A1 VAL 164 HA -0.07 0.09 0.64 -0.75 4.13 4.03 1bd9A1 VAL 164 HB 0.13 0.01 0.02 -0.04 2.12 2.25 1bd9A1 VAL 164 HG13 0.13 -0.01 0.06 -0.04 0.97 1.11 1bd9A1 VAL 164 HG23 -0.19 0.00 -0.19 -0.04 0.95 0.53 1bd9A1 ALA 165 H -0.39 0.37 0.16 -0.55 8.40 7.99 1bd9A1 ALA 165 HA -0.16 0.35 0.68 -0.75 4.34 4.46 1bd9A1 ALA 165 HB3 -0.58 -0.01 -0.18 -0.04 1.41 0.60 1bd9A1 GLY 166 H -0.05 0.52 0.31 -0.55 8.43 8.67 1bd9A1 GLY 166 HA2 0.08 0.07 0.38 -0.51 4.01 4.03 1bd9A1 GLY 166 HA3 0.05 0.11 0.57 -0.51 4.01 4.23 1bd9A1 THR 167 H 0.39 0.67 0.43 -0.55 8.28 9.22 1bd9A1 THR 167 HA 0.41 0.06 0.41 -0.75 4.39 4.52 1bd9A1 THR 167 HB 0.22 0.08 0.15 -0.04 4.32 4.73 1bd9A1 THR 167 HG23 0.29 0.00 -0.10 -0.04 1.22 1.37 1bd9A1 CYS 168 H 0.25 0.20 0.27 -0.55 8.50 8.67 1bd9A1 CYS 168 HA 0.16 0.36 0.96 -0.75 4.58 5.30 1bd9A1 CYS 168 HB2 -0.08 0.10 -0.03 -0.04 2.97 2.92 1bd9A1 CYS 168 HB3 -0.00 -0.15 0.07 -0.04 2.97 2.84 1bd9A1 TYR 169 H -0.00 0.57 0.39 -0.55 8.29 8.69 1bd9A1 TYR 169 HA 0.13 0.16 0.86 -0.75 4.56 4.96 1bd9A1 TYR 169 HB2 0.11 0.21 0.13 -0.04 3.06 3.47 1bd9A1 TYR 169 HB3 0.21 -0.10 0.06 -0.04 2.98 3.11 1bd9A1 TYR 169 HD2 0.26 0.04 -0.26 -0.04 7.15 7.15 1bd9A1 TYR 169 HE2 -0.12 -0.01 -0.20 -0.04 6.85 6.48 1bd9A1 GLN 170 H 0.21 0.57 -0.02 -0.55 8.47 8.69 1bd9A1 GLN 170 HA 0.10 0.38 1.11 -0.75 4.36 5.20 1bd9A1 GLN 170 HB2 0.10 0.01 -0.02 -0.04 2.15 2.20 1bd9A1 GLN 170 HB3 0.09 -0.07 -0.03 -0.04 2.02 1.97 1bd9A1 GLN 170 HG2 -0.00 0.04 -0.20 -0.04 2.40 2.19 1bd9A1 GLN 170 HG3 0.03 -0.11 -0.25 -0.04 2.39 2.02 1bd9A1 GLN 170 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.87 1bd9A1 GLN 170 HE22 0.05 0.48 0.08 -0.04 7.69 8.26 1bd9A1 ALA 171 H 0.26 0.45 0.31 -0.55 8.40 8.88 1bd9A1 ALA 171 HA 0.13 0.19 0.73 -0.75 4.34 4.64 1bd9A1 ALA 171 HB3 0.09 -0.00 -0.12 -0.04 1.41 1.34 1bd9A1 GLU 172 H 0.08 0.24 0.22 -0.55 8.60 8.59 1bd9A1 GLU 172 HA 0.11 0.33 0.82 -0.75 4.29 4.79 1bd9A1 GLU 172 HB2 0.15 -0.08 0.02 -0.04 2.09 2.14 1bd9A1 GLU 172 HB3 0.12 -0.05 -0.33 -0.04 1.99 1.68 1bd9A1 GLU 172 HG2 0.09 -0.04 0.01 -0.04 2.34 2.36 1bd9A1 GLU 172 HG3 0.13 0.17 -0.17 -0.04 2.34 2.42 1bd9A1 TRP 173 H 0.28 0.13 0.05 -0.55 7.97 7.88 1bd9A1 TRP 173 HA -0.01 0.09 0.39 -0.75 4.62 4.33 1bd9A1 TRP 173 HB2 -0.01 0.20 -0.17 -0.04 3.23 3.21 1bd9A1 TRP 173 HB3 -0.00 -0.13 0.07 -0.04 3.23 3.12 1bd9A1 TRP 173 HD1 -0.04 0.20 0.05 -0.04 7.22 7.39 1bd9A1 TRP 173 HE1 -0.06 -0.00 -0.00 -0.04 10.20 10.09 1bd9A1 TRP 173 HE3 -0.00 -0.01 -0.32 -0.04 7.59 7.22 1bd9A1 TRP 173 HZ2 -0.03 0.03 -0.06 -0.04 7.44 7.34 1bd9A1 TRP 173 HZ3 -0.00 -0.00 -0.09 -0.04 7.13 6.99 1bd9A1 TRP 173 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.06 1bd9A1 ASP 174 H -0.95 0.24 0.30 -0.55 8.40 7.44 1bd9A1 ASP 174 HA -0.53 0.21 0.51 -0.75 4.63 4.06 1bd9A1 ASP 174 HB2 -0.24 -0.05 0.27 -0.04 2.71 2.65 1bd9A1 ASP 174 HB3 -0.17 0.22 0.13 -0.04 2.70 2.84 1bd9A1 ASP 175 H -0.43 0.19 0.17 -0.55 8.40 7.78 1bd9A1 ASP 175 HA -0.68 0.16 0.31 -0.75 4.63 3.67 1bd9A1 ASP 175 HB2 -0.07 0.06 0.17 -0.04 2.71 2.83 1bd9A1 ASP 175 HB3 -0.08 0.03 0.12 -0.04 2.70 2.73 1bd9A1 TYR 176 H -0.21 -0.01 -0.30 -0.55 8.29 7.22 1bd9A1 TYR 176 HA -0.14 0.14 0.54 -0.75 4.56 4.35 1bd9A1 TYR 176 HB2 -0.14 0.00 0.03 -0.04 3.06 2.91 1bd9A1 TYR 176 HB3 -0.21 -0.10 -0.04 -0.04 2.98 2.58 1bd9A1 TYR 176 HD2 -0.11 -0.02 -0.16 -0.04 7.15 6.82 1bd9A1 TYR 176 HE2 -0.07 0.06 -0.11 -0.04 6.85 6.69 1bd9A1 VAL 177 H -0.46 0.19 -0.12 -0.55 8.24 7.31 1bd9A1 VAL 177 HA -0.32 0.07 0.26 -0.75 4.13 3.39 1bd9A1 VAL 177 HB -0.58 0.10 0.15 -0.04 2.12 1.75 1bd9A1 VAL 177 HG13 0.26 0.03 -0.25 -0.04 0.97 0.97 1bd9A1 VAL 177 HG23 -0.28 0.01 0.10 -0.04 0.95 0.74 1bd9A1 PRO 178 HA 0.10 0.05 0.43 -0.51 4.44 4.51 1bd9A1 PRO 178 HB2 0.03 0.06 0.02 -0.04 2.28 2.34 1bd9A1 PRO 178 HB3 0.08 0.03 0.07 -0.04 2.02 2.15 1bd9A1 PRO 178 HG2 0.20 0.05 0.03 -0.04 2.03 2.27 1bd9A1 PRO 178 HG3 0.37 0.01 0.03 -0.04 2.03 2.40 1bd9A1 PRO 178 HD2 -0.20 0.23 -0.43 -0.04 3.68 3.24 1bd9A1 PRO 178 HD3 -0.18 0.12 0.07 -0.04 3.65 3.62 1bd9A1 LYS 179 H -0.19 0.28 -0.23 -0.55 8.42 7.73 1bd9A1 LYS 179 HA -0.07 0.01 0.42 -0.75 4.32 3.93 1bd9A1 LYS 179 HB2 -0.33 0.14 0.16 -0.04 1.87 1.80 1bd9A1 LYS 179 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.72 1bd9A1 LYS 179 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 1bd9A1 LYS 179 HG3 -0.04 0.05 0.11 -0.04 1.46 1.54 1bd9A1 LYS 179 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 1bd9A1 LYS 179 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1bd9A1 LYS 179 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1bd9A1 LYS 179 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 1bd9A1 LEU 180 H -0.59 0.38 -0.16 -0.55 8.37 7.45 1bd9A1 LEU 180 HA -0.23 0.04 0.36 -0.75 4.35 3.76 1bd9A1 LEU 180 HB2 -0.62 -0.04 -0.00 -0.04 1.64 0.94 1bd9A1 LEU 180 HB3 -0.38 0.06 -0.10 -0.04 1.64 1.18 1bd9A1 LEU 180 HG -0.04 -0.04 -0.09 -0.04 1.64 1.42 1bd9A1 LEU 180 HD13 -0.20 0.03 -0.42 -0.04 0.93 0.31 1bd9A1 LEU 180 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 1bd9A1 TYR 181 H 0.03 0.46 -0.18 -0.55 8.29 8.05 1bd9A1 TYR 181 HA -0.07 0.02 0.35 -0.75 4.56 4.11 1bd9A1 TYR 181 HB2 -0.05 0.04 0.14 -0.04 3.06 3.14 1bd9A1 TYR 181 HB3 -0.03 -0.04 0.00 -0.04 2.98 2.87 1bd9A1 TYR 181 HD2 -0.06 0.08 -0.07 -0.04 7.15 7.06 1bd9A1 TYR 181 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.65 1bd9A1 GLU 182 H 0.02 0.46 -0.16 -0.55 8.60 8.37 1bd9A1 GLU 182 HA 0.03 -0.01 0.38 -0.75 4.29 3.94 1bd9A1 GLU 182 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1bd9A1 GLU 182 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1bd9A1 GLU 182 HG2 0.01 0.39 0.10 -0.04 2.34 2.80 1bd9A1 GLU 182 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.20 1bd9A1 GLN 183 H -0.05 0.45 -0.18 -0.55 8.47 8.15 1bd9A1 GLN 183 HA -0.00 -0.06 0.40 -0.75 4.36 3.94 1bd9A1 GLN 183 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.15 1bd9A1 GLN 183 HB3 -0.06 0.19 0.14 -0.04 2.02 2.25 1bd9A1 GLN 183 HG2 -0.00 0.13 -0.08 -0.04 2.40 2.41 1bd9A1 GLN 183 HG3 0.01 -0.12 0.04 -0.04 2.39 2.28 1bd9A1 GLN 183 HE21 0.04 -0.06 0.08 -0.04 6.97 6.98 1bd9A1 GLN 183 HE22 0.01 0.67 0.12 -0.04 7.69 8.45 1bd9A1 LEU 184 H -0.07 0.51 -0.26 -0.55 8.37 8.00 1bd9A1 LEU 184 HA -0.00 -0.02 0.03 -0.75 4.35 3.61 1bd9A1 LEU 184 HB2 -0.11 0.09 0.02 -0.04 1.64 1.60 1bd9A1 LEU 184 HB3 0.00 -0.17 -0.13 -0.04 1.64 1.31 1bd9A1 LEU 184 HG -0.15 0.16 -0.08 -0.04 1.64 1.53 1bd9A1 LEU 184 HD13 -0.42 -0.04 -0.15 -0.04 0.93 0.28 1bd9A1 LEU 184 HD23 0.06 0.00 -0.30 -0.04 0.89 0.61