============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 5 1.000 49.981 55.292 27.953 -99.200 -91.000 PHE 12 1.000 60.988 55.141 27.788 -99.200 -91.000 PHE 14 1.000 55.204 53.258 27.347 -99.200 -91.000 HIS 22 0.900 41.118 45.172 39.424 -99.200 -91.000 TYR 26 0.840 47.325 46.252 31.911 -99.200 -91.000 PHE 28 1.000 51.298 46.302 25.612 -99.200 -91.000 PHE 30 1.000 54.431 46.695 19.226 -99.200 -91.000 PHE 43 1.000 55.937 43.602 23.329 -99.200 -91.000 TRP 55 1.040 48.895 36.791 40.032 -99.200 -91.000 TRP6 55 1.020 48.009 36.491 37.859 -99.200 -91.000 TRP 73 1.040 55.976 38.258 41.733 -99.200 -91.000 TRP6 73 1.020 55.644 36.449 40.250 -99.200 -91.000 TRP 85 1.040 52.069 28.147 25.221 -99.200 -91.000 TRP6 85 1.020 52.457 29.706 23.500 -99.200 -91.000 TYR 89 0.840 40.199 28.671 29.649 -99.200 -91.000 TYR 95 0.840 57.580 31.285 24.623 -99.200 -91.000 HIS 113 0.900 50.472 54.334 41.702 -99.200 -91.000 TRP 114 1.040 53.445 46.523 41.145 -99.200 -91.000 TRP6 114 1.020 53.554 45.304 39.130 -99.200 -91.000 TRP 116 1.040 58.455 44.854 34.329 -99.200 -91.000 TRP6 116 1.020 57.126 43.267 33.182 -99.200 -91.000 PHE 118 1.000 57.051 44.644 29.451 -99.200 -91.000 TRP 126 1.040 54.237 34.658 20.624 -99.200 -91.000 TRP6 126 1.020 51.918 34.926 20.250 -99.200 -91.000 TRP 142 1.040 43.310 44.093 31.402 -99.200 -91.000 TRP6 142 1.020 42.106 43.623 33.391 -99.200 -91.000 PHE 144 1.000 44.165 43.423 40.260 -99.200 -91.000 PHE 159 1.000 50.654 32.863 38.584 -99.200 -91.000 HIS 162 0.900 42.416 34.890 35.382 -99.200 -91.000 PHE 165 1.000 38.574 36.939 32.189 -99.200 -91.000 PHE 167 1.000 39.009 39.518 26.867 -99.200 -91.000 PHE 168 1.000 44.915 46.654 25.868 -99.200 -91.000 TYR 172 0.840 49.472 44.809 18.105 -99.200 -91.000 HIS 176 0.900 55.054 49.633 14.405 -99.200 -91.000 TYR 180 0.840 61.805 49.672 20.424 -99.200 -91.000 TYR 183 0.840 60.725 55.581 23.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7dA1 SER 2 HA 0.15 -0.16 0.34 -0.75 4.49 4.06 1d7dA1 SER 2 HB2 0.06 -0.03 0.07 -0.04 3.95 4.02 1d7dA1 SER 2 HB3 0.07 0.11 -0.04 -0.04 3.93 4.03 1d7dA1 ALA 3 H 0.21 0.59 0.24 -0.55 8.40 8.89 1d7dA1 ALA 3 HA 0.06 0.16 0.45 -0.75 4.34 4.25 1d7dA1 ALA 3 HB3 0.26 -0.07 0.04 -0.04 1.41 1.60 1d7dA1 SER 4 H 0.14 0.66 0.45 -0.55 8.46 9.16 1d7dA1 SER 4 HA 0.10 0.08 0.64 -0.75 4.49 4.55 1d7dA1 SER 4 HB2 0.09 -0.05 0.17 -0.04 3.95 4.12 1d7dA1 SER 4 HB3 0.07 0.08 -0.02 -0.04 3.93 4.01 1d7dA1 GLN 5 H 0.10 0.10 0.20 -0.55 8.47 8.32 1d7dA1 GLN 5 HA 0.10 0.27 0.85 -0.75 4.36 4.82 1d7dA1 GLN 5 HB2 0.07 -0.06 0.14 -0.04 2.15 2.26 1d7dA1 GLN 5 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 1d7dA1 GLN 5 HG2 0.07 0.08 0.01 -0.04 2.40 2.51 1d7dA1 GLN 5 HG3 0.07 -0.09 0.06 -0.04 2.39 2.39 1d7dA1 GLN 5 HE21 0.05 -0.06 0.08 -0.04 6.97 7.00 1d7dA1 GLN 5 HE22 0.06 0.14 0.08 -0.04 7.69 7.93 1d7dA1 PHE 6 H -0.11 0.78 0.40 -0.55 8.34 8.85 1d7dA1 PHE 6 HA 0.05 0.07 0.53 -0.75 4.62 4.52 1d7dA1 PHE 6 HB2 0.03 -0.02 0.01 -0.04 3.15 3.13 1d7dA1 PHE 6 HB3 0.03 0.11 -0.29 -0.04 3.06 2.88 1d7dA1 PHE 6 HD2 0.07 0.12 -0.43 -0.04 7.28 7.00 1d7dA1 PHE 6 HE2 -0.01 -0.01 -0.34 -0.04 7.38 6.99 1d7dA1 PHE 6 HZ -0.26 -0.03 -0.43 -0.04 7.32 6.56 1d7dA1 THR 7 H 0.21 0.19 0.09 -0.55 8.28 8.23 1d7dA1 THR 7 HA 0.00 0.29 1.05 -0.75 4.39 4.97 1d7dA1 THR 7 HB 0.07 -0.04 -0.05 -0.04 4.32 4.25 1d7dA1 THR 7 HG23 0.03 0.07 -0.37 -0.04 1.22 0.91 1d7dA1 ASP 8 H 0.09 0.89 0.09 -0.55 8.40 8.92 1d7dA1 ASP 8 HA 0.18 0.14 0.52 -0.75 4.63 4.72 1d7dA1 ASP 8 HB2 0.31 0.10 -0.01 -0.04 2.71 3.07 1d7dA1 ASP 8 HB3 0.04 -0.19 0.09 -0.04 2.70 2.61 1d7dA1 PRO 9 HA 0.03 0.11 0.18 -0.51 4.44 4.25 1d7dA1 PRO 9 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 1d7dA1 PRO 9 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1d7dA1 PRO 9 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 1d7dA1 PRO 9 HG3 -0.02 0.07 0.06 -0.04 2.03 2.11 1d7dA1 PRO 9 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1d7dA1 PRO 9 HD3 0.06 0.31 0.27 -0.04 3.65 4.26 1d7dA1 THR 10 H -0.02 0.04 -0.22 -0.55 8.28 7.54 1d7dA1 THR 10 HA -0.02 0.16 0.50 -0.75 4.39 4.28 1d7dA1 THR 10 HB -0.06 -0.07 0.03 -0.04 4.32 4.19 1d7dA1 THR 10 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.07 1d7dA1 THR 11 H -0.07 -0.03 -0.13 -0.55 8.28 7.50 1d7dA1 THR 11 HA -0.07 0.20 0.48 -0.75 4.39 4.25 1d7dA1 THR 11 HB -0.62 0.06 0.04 -0.04 4.32 3.76 1d7dA1 THR 11 HG23 -0.28 0.01 -0.04 -0.04 1.22 0.86 1d7dA1 GLY 12 H 0.01 0.51 -0.32 -0.55 8.43 8.09 1d7dA1 GLY 12 HA2 0.04 0.06 0.19 -0.51 4.01 3.79 1d7dA1 GLY 12 HA3 0.07 0.09 0.48 -0.51 4.01 4.15 1d7dA1 PHE 13 H 0.10 -0.06 -0.52 -0.55 8.34 7.31 1d7dA1 PHE 13 HA -0.69 0.07 0.36 -0.75 4.62 3.62 1d7dA1 PHE 13 HB2 -0.45 -0.11 -0.06 -0.04 3.15 2.49 1d7dA1 PHE 13 HB3 -1.49 0.07 -0.21 -0.04 3.06 1.39 1d7dA1 PHE 13 HD2 -0.44 0.03 -0.21 -0.04 7.28 6.62 1d7dA1 PHE 13 HE2 -0.15 0.05 -0.06 -0.04 7.38 7.18 1d7dA1 PHE 13 HZ -0.09 0.14 0.03 -0.04 7.32 7.36 1d7dA1 GLN 14 H -0.28 0.11 0.12 -0.55 8.47 7.87 1d7dA1 GLN 14 HA -0.20 0.20 0.88 -0.75 4.36 4.49 1d7dA1 GLN 14 HB2 0.00 -0.10 0.14 -0.04 2.15 2.15 1d7dA1 GLN 14 HB3 -0.05 0.06 -0.02 -0.04 2.02 1.97 1d7dA1 GLN 14 HG2 -0.02 0.01 -0.11 -0.04 2.40 2.25 1d7dA1 GLN 14 HG3 0.01 0.11 -0.05 -0.04 2.39 2.42 1d7dA1 GLN 14 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1d7dA1 GLN 14 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 1d7dA1 PHE 15 H -0.40 0.84 0.37 -0.55 8.34 8.60 1d7dA1 PHE 15 HA -0.15 0.28 0.92 -0.75 4.62 4.92 1d7dA1 PHE 15 HB2 -1.67 0.01 -0.15 -0.04 3.15 1.30 1d7dA1 PHE 15 HB3 -0.41 -0.13 -0.03 -0.04 3.06 2.45 1d7dA1 PHE 15 HD2 -0.26 0.02 -0.41 -0.04 7.28 6.59 1d7dA1 PHE 15 HE2 -0.14 -0.01 -0.35 -0.04 7.38 6.83 1d7dA1 PHE 15 HZ -0.10 0.01 -0.27 -0.04 7.32 6.91 1d7dA1 THR 16 H 0.22 0.58 0.39 -0.55 8.28 8.93 1d7dA1 THR 16 HA 0.14 0.27 0.86 -0.75 4.39 4.90 1d7dA1 THR 16 HB 0.26 0.02 0.16 -0.04 4.32 4.72 1d7dA1 THR 16 HG23 0.16 -0.02 -0.21 -0.04 1.22 1.10 1d7dA1 GLY 17 H 0.33 0.70 0.34 -0.55 8.43 9.25 1d7dA1 GLY 17 HA2 0.28 -0.03 0.37 -0.51 4.01 4.12 1d7dA1 GLY 17 HA3 0.37 0.39 0.67 -0.51 4.01 4.92 1d7dA1 ILE 18 H -0.09 0.46 0.34 -0.55 8.25 8.40 1d7dA1 ILE 18 HA -0.13 0.20 0.92 -0.75 4.18 4.41 1d7dA1 ILE 18 HB -0.17 0.07 -0.07 -0.04 1.89 1.67 1d7dA1 ILE 18 HG12 -1.67 -0.03 -0.15 -0.04 1.49 -0.40 1d7dA1 ILE 18 HG13 -0.24 -0.09 -0.14 -0.04 1.21 0.69 1d7dA1 ILE 18 HG23 -0.25 0.03 -0.33 -0.04 0.93 0.33 1d7dA1 ILE 18 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.56 1d7dA1 THR 19 H -0.16 0.26 0.12 -0.55 8.28 7.95 1d7dA1 THR 19 HA -0.23 0.27 0.81 -0.75 4.39 4.49 1d7dA1 THR 19 HB -0.18 -0.02 0.01 -0.04 4.32 4.09 1d7dA1 THR 19 HG23 -0.20 0.01 -0.42 -0.04 1.22 0.56 1d7dA1 ASP 20 H -0.21 0.64 0.12 -0.55 8.40 8.40 1d7dA1 ASP 20 HA -0.08 0.18 0.67 -0.75 4.63 4.64 1d7dA1 ASP 20 HB2 -0.56 0.08 0.05 -0.04 2.71 2.24 1d7dA1 ASP 20 HB3 -0.44 0.05 0.18 -0.04 2.70 2.44 1d7dA1 PRO 21 HA -0.13 0.13 0.38 -0.51 4.44 4.31 1d7dA1 PRO 21 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.19 1d7dA1 PRO 21 HB3 -0.08 0.07 0.07 -0.04 2.02 2.04 1d7dA1 PRO 21 HG2 -0.06 -0.01 0.05 -0.04 2.03 1.97 1d7dA1 PRO 21 HG3 -0.03 0.08 0.09 -0.04 2.03 2.12 1d7dA1 PRO 21 HD2 -0.01 0.03 0.27 -0.04 3.68 3.92 1d7dA1 PRO 21 HD3 -0.05 0.37 0.29 -0.04 3.65 4.23 1d7dA1 VAL 22 H -0.18 0.06 -0.23 -0.55 8.24 7.34 1d7dA1 VAL 22 HA -0.26 0.16 0.48 -0.75 4.13 3.77 1d7dA1 VAL 22 HB -0.43 -0.08 0.05 -0.04 2.12 1.63 1d7dA1 VAL 22 HG13 -0.64 0.02 -0.09 -0.04 0.97 0.22 1d7dA1 VAL 22 HG23 -0.11 0.01 0.01 -0.04 0.95 0.81 1d7dA1 HIS 23 H -0.38 0.01 -0.15 -0.55 8.41 7.34 1d7dA1 HIS 23 HA -0.32 0.27 0.81 -0.75 4.63 4.64 1d7dA1 HIS 23 HB2 -0.66 -0.05 -0.04 -0.04 3.26 2.47 1d7dA1 HIS 23 HB3 -0.80 0.05 0.04 -0.04 3.20 2.45 1d7dA1 HIS 23 HD2 -0.46 -0.02 -0.11 -0.04 6.97 6.32 1d7dA1 HIS 23 HE1 -0.21 0.03 -0.13 -0.04 7.75 7.39 1d7dA1 ASP 24 H -0.22 0.09 -0.36 -0.55 8.40 7.36 1d7dA1 ASP 24 HA -0.18 0.15 0.24 -0.75 4.63 4.09 1d7dA1 ASP 24 HB2 -0.10 0.09 -0.19 -0.04 2.71 2.47 1d7dA1 ASP 24 HB3 -0.09 -0.05 0.13 -0.04 2.70 2.64 1d7dA1 VAL 25 H -0.29 -0.01 -0.15 -0.55 8.24 7.25 1d7dA1 VAL 25 HA -0.35 0.43 0.97 -0.75 4.13 4.42 1d7dA1 VAL 25 HB -0.45 -0.15 0.01 -0.04 2.12 1.49 1d7dA1 VAL 25 HG13 -0.84 0.01 -0.26 -0.04 0.97 -0.16 1d7dA1 VAL 25 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.63 1d7dA1 THR 26 H -0.41 0.58 0.31 -0.55 8.28 8.21 1d7dA1 THR 26 HA -0.33 0.26 1.07 -0.75 4.39 4.63 1d7dA1 THR 26 HB -0.32 -0.09 0.12 -0.04 4.32 3.99 1d7dA1 THR 26 HG23 -0.44 0.00 -0.31 -0.04 1.22 0.44 1d7dA1 TYR 27 H -0.07 0.70 0.32 -0.55 8.29 8.69 1d7dA1 TYR 27 HA -0.12 0.28 0.97 -0.75 4.56 4.94 1d7dA1 TYR 27 HB2 0.05 -0.10 0.11 -0.04 3.06 3.08 1d7dA1 TYR 27 HB3 0.32 0.03 -0.01 -0.04 2.98 3.28 1d7dA1 TYR 27 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 1d7dA1 TYR 27 HE2 -0.34 -0.02 -0.12 -0.04 6.85 6.34 1d7dA1 GLY 28 H -0.44 0.62 0.32 -0.55 8.43 8.38 1d7dA1 GLY 28 HA2 0.12 0.26 0.75 -0.51 4.01 4.63 1d7dA1 GLY 28 HA3 -0.44 -0.04 0.15 -0.51 4.01 3.17 1d7dA1 PHE 29 H 0.30 0.41 0.34 -0.55 8.34 8.83 1d7dA1 PHE 29 HA 0.13 0.25 1.04 -0.75 4.62 5.28 1d7dA1 PHE 29 HB2 0.31 0.01 0.07 -0.04 3.15 3.49 1d7dA1 PHE 29 HB3 0.02 0.00 0.01 -0.04 3.06 3.04 1d7dA1 PHE 29 HD2 0.07 0.10 -0.10 -0.04 7.28 7.31 1d7dA1 PHE 29 HE2 0.51 -0.03 -0.16 -0.04 7.38 7.66 1d7dA1 PHE 29 HZ 0.41 -0.02 -0.12 -0.04 7.32 7.54 1d7dA1 VAL 30 H 0.17 0.73 0.42 -0.55 8.24 9.01 1d7dA1 VAL 30 HA 0.30 0.30 0.82 -0.75 4.13 4.79 1d7dA1 VAL 30 HB 0.03 0.12 0.04 -0.04 2.12 2.27 1d7dA1 VAL 30 HG13 0.07 -0.04 -0.06 -0.04 0.97 0.90 1d7dA1 VAL 30 HG23 0.19 0.00 -0.01 -0.04 0.95 1.10 1d7dA1 PHE 31 H 0.31 0.67 0.44 -0.55 8.34 9.22 1d7dA1 PHE 31 HA 0.06 0.11 0.97 -0.75 4.62 5.01 1d7dA1 PHE 31 HB2 -0.59 0.02 -0.07 -0.04 3.15 2.47 1d7dA1 PHE 31 HB3 -0.11 0.08 0.07 -0.04 3.06 3.06 1d7dA1 PHE 31 HD2 -0.00 0.14 -0.07 -0.04 7.28 7.31 1d7dA1 PHE 31 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.15 1d7dA1 PHE 31 HZ -0.38 -0.01 -0.14 -0.04 7.32 6.75 1d7dA1 PRO 32 HA -0.34 0.05 0.59 -0.51 4.44 4.23 1d7dA1 PRO 32 HB2 -0.17 0.13 -0.02 -0.04 2.28 2.18 1d7dA1 PRO 32 HB3 -0.53 -0.03 0.11 -0.04 2.02 1.52 1d7dA1 PRO 32 HG2 -0.15 -0.04 0.09 -0.04 2.03 1.88 1d7dA1 PRO 32 HG3 -0.63 -0.03 0.03 -0.04 2.03 1.37 1d7dA1 PRO 32 HD2 0.06 0.15 0.26 -0.04 3.68 4.12 1d7dA1 PRO 32 HD3 -0.52 0.13 0.23 -0.04 3.65 3.45 1d7dA1 PRO 33 HA 0.02 -0.03 0.35 -0.51 4.44 4.27 1d7dA1 PRO 33 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.23 1d7dA1 PRO 33 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1d7dA1 PRO 33 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1d7dA1 PRO 33 HG3 -0.00 0.00 -0.01 -0.04 2.03 1.99 1d7dA1 PRO 33 HD2 -0.04 0.05 0.22 -0.04 3.68 3.86 1d7dA1 PRO 33 HD3 0.00 0.23 0.30 -0.04 3.65 4.15 1d7dA1 LEU 34 H -0.20 0.06 0.14 -0.55 8.37 7.82 1d7dA1 LEU 34 HA -0.19 0.02 0.55 -0.75 4.35 3.97 1d7dA1 LEU 34 HB2 -0.21 -0.05 0.10 -0.04 1.64 1.44 1d7dA1 LEU 34 HB3 -0.18 0.10 -0.01 -0.04 1.64 1.51 1d7dA1 LEU 34 HG -1.26 0.01 0.08 -0.04 1.64 0.43 1d7dA1 LEU 34 HD13 -0.22 0.01 0.08 -0.04 0.93 0.75 1d7dA1 LEU 34 HD23 -0.29 0.02 -0.03 -0.04 0.89 0.55 1d7dA1 ALA 35 H -0.07 0.06 0.09 -0.55 8.40 7.93 1d7dA1 ALA 35 HA -0.04 0.10 0.51 -0.75 4.34 4.16 1d7dA1 ALA 35 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.20 1d7dA1 THR 36 H -0.03 0.07 0.12 -0.55 8.28 7.90 1d7dA1 THR 36 HA -0.03 0.22 0.75 -0.75 4.39 4.57 1d7dA1 THR 36 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1d7dA1 THR 36 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1d7dA1 SER 37 H -0.02 0.03 0.03 -0.55 8.46 7.95 1d7dA1 SER 37 HA -0.02 0.20 0.90 -0.75 4.49 4.82 1d7dA1 SER 37 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 1d7dA1 SER 37 HB3 -0.01 0.05 0.04 -0.04 3.93 3.96 1d7dA1 GLY 38 H -0.02 0.21 -0.02 -0.55 8.43 8.05 1d7dA1 GLY 38 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.67 1d7dA1 GLY 38 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 1d7dA1 ALA 39 H -0.01 0.09 0.14 -0.55 8.40 8.07 1d7dA1 ALA 39 HA -0.02 0.04 0.40 -0.75 4.34 4.01 1d7dA1 ALA 39 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1d7dA1 GLN 40 H -0.02 0.06 0.16 -0.55 8.47 8.13 1d7dA1 GLN 40 HA -0.02 0.08 0.67 -0.75 4.36 4.34 1d7dA1 GLN 40 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1d7dA1 GLN 40 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1d7dA1 GLN 40 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.37 1d7dA1 GLN 40 HG3 -0.04 -0.06 0.02 -0.04 2.39 2.28 1d7dA1 GLN 40 HE21 -0.07 0.14 0.01 -0.04 6.97 7.01 1d7dA1 GLN 40 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.57 1d7dA1 SER 41 H 0.01 0.15 0.15 -0.55 8.46 8.22 1d7dA1 SER 41 HA 0.02 0.05 0.59 -0.75 4.49 4.39 1d7dA1 SER 41 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 1d7dA1 SER 41 HB3 0.01 0.11 0.15 -0.04 3.93 4.15 1d7dA1 THR 42 H 0.05 0.11 0.20 -0.55 8.28 8.08 1d7dA1 THR 42 HA 0.08 0.28 0.90 -0.75 4.39 4.90 1d7dA1 THR 42 HB 0.08 -0.16 0.23 -0.04 4.32 4.43 1d7dA1 THR 42 HG23 0.02 0.06 -0.04 -0.04 1.22 1.21 1d7dA1 GLU 43 H 0.08 0.09 -0.05 -0.55 8.60 8.17 1d7dA1 GLU 43 HA 0.07 0.31 1.33 -0.75 4.29 5.25 1d7dA1 GLU 43 HB2 0.05 0.12 0.09 -0.04 2.09 2.30 1d7dA1 GLU 43 HB3 0.06 -0.18 0.09 -0.04 1.99 1.93 1d7dA1 GLU 43 HG2 0.03 -0.10 0.05 -0.04 2.34 2.27 1d7dA1 GLU 43 HG3 0.06 0.08 -0.28 -0.04 2.34 2.15 1d7dA1 PHE 44 H -0.20 0.46 0.35 -0.55 8.34 8.39 1d7dA1 PHE 44 HA -0.07 0.12 0.61 -0.75 4.62 4.52 1d7dA1 PHE 44 HB2 -0.91 0.15 0.10 -0.04 3.15 2.45 1d7dA1 PHE 44 HB3 -0.75 0.06 -0.11 -0.04 3.06 2.21 1d7dA1 PHE 44 HD2 0.04 0.04 -0.44 -0.04 7.28 6.88 1d7dA1 PHE 44 HE2 0.40 0.03 -0.21 -0.04 7.38 7.56 1d7dA1 PHE 44 HZ 0.39 -0.01 -0.14 -0.04 7.32 7.53 1d7dA1 ILE 45 H 0.25 0.77 0.42 -0.55 8.25 9.15 1d7dA1 ILE 45 HA -0.18 0.26 1.22 -0.75 4.18 4.72 1d7dA1 ILE 45 HB 0.01 -0.02 0.13 -0.04 1.89 1.98 1d7dA1 ILE 45 HG12 -0.14 0.05 -0.01 -0.04 1.49 1.35 1d7dA1 ILE 45 HG13 -0.13 -0.12 -0.25 -0.04 1.21 0.67 1d7dA1 ILE 45 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1d7dA1 ILE 45 HD13 -0.53 -0.00 -0.15 -0.04 0.88 0.15 1d7dA1 GLY 46 H -1.04 0.57 0.35 -0.55 8.43 7.76 1d7dA1 GLY 46 HA2 -0.40 0.28 1.06 -0.51 4.01 4.43 1d7dA1 GLY 46 HA3 -0.94 -0.02 0.34 -0.51 4.01 2.89 1d7dA1 GLU 47 H -0.70 0.59 0.35 -0.55 8.60 8.30 1d7dA1 GLU 47 HA -0.35 0.40 0.76 -0.75 4.29 4.34 1d7dA1 GLU 47 HB2 -0.30 0.03 -0.07 -0.04 2.09 1.71 1d7dA1 GLU 47 HB3 -0.69 -0.04 -0.23 -0.04 1.99 1.00 1d7dA1 GLU 47 HG2 -1.09 -0.09 -0.15 -0.04 2.34 0.98 1d7dA1 GLU 47 HG3 -0.40 0.04 -0.60 -0.04 2.34 1.34 1d7dA1 VAL 48 H 0.07 0.61 0.26 -0.55 8.24 8.63 1d7dA1 VAL 48 HA -0.24 0.36 0.94 -0.75 4.13 4.44 1d7dA1 VAL 48 HB 0.45 -0.07 0.11 -0.04 2.12 2.58 1d7dA1 VAL 48 HG13 -0.35 0.00 -0.21 -0.04 0.97 0.37 1d7dA1 VAL 48 HG23 0.42 -0.01 -0.16 -0.04 0.95 1.16 1d7dA1 VAL 49 H -0.37 0.62 0.21 -0.55 8.24 8.15 1d7dA1 VAL 49 HA -0.23 0.23 1.06 -0.75 4.13 4.43 1d7dA1 VAL 49 HB -0.26 -0.07 0.18 -0.04 2.12 1.93 1d7dA1 VAL 49 HG13 -0.20 0.01 -0.12 -0.04 0.97 0.61 1d7dA1 VAL 49 HG23 -0.18 -0.01 -0.20 -0.04 0.95 0.53 1d7dA1 ALA 50 H -0.58 0.87 0.32 -0.55 8.40 8.46 1d7dA1 ALA 50 HA -0.37 0.24 1.06 -0.75 4.34 4.52 1d7dA1 ALA 50 HB3 -1.18 -0.00 -0.05 -0.04 1.41 0.14 1d7dA1 PRO 51 HA -0.52 0.25 0.80 -0.51 4.44 4.47 1d7dA1 PRO 51 HB2 -0.08 -0.11 0.06 -0.04 2.28 2.11 1d7dA1 PRO 51 HB3 -0.24 0.04 0.18 -0.04 2.02 1.95 1d7dA1 PRO 51 HG2 -0.10 0.20 0.10 -0.04 2.03 2.19 1d7dA1 PRO 51 HG3 -0.13 0.02 0.11 -0.04 2.03 1.99 1d7dA1 PRO 51 HD2 -0.13 0.06 0.17 -0.04 3.68 3.74 1d7dA1 PRO 51 HD3 -0.15 0.35 0.19 -0.04 3.65 4.01 1d7dA1 ILE 52 H -0.11 0.48 0.17 -0.55 8.25 8.24 1d7dA1 ILE 52 HA 0.38 0.09 0.10 -0.75 4.18 4.00 1d7dA1 ILE 52 HB 0.11 0.00 -0.02 -0.04 1.89 1.94 1d7dA1 ILE 52 HG12 -0.02 0.06 0.05 -0.04 1.49 1.54 1d7dA1 ILE 52 HG13 0.01 -0.09 -0.05 -0.04 1.21 1.04 1d7dA1 ILE 52 HG23 0.15 -0.01 -0.33 -0.04 0.93 0.70 1d7dA1 ILE 52 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1d7dA1 ALA 53 H 0.02 0.02 -0.41 -0.55 8.40 7.48 1d7dA1 ALA 53 HA 0.06 0.09 0.50 -0.75 4.34 4.24 1d7dA1 ALA 53 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 1d7dA1 SER 54 H 0.13 0.68 -0.37 -0.55 8.46 8.36 1d7dA1 SER 54 HA -0.14 -0.02 0.58 -0.75 4.49 4.16 1d7dA1 SER 54 HB2 0.17 0.02 0.05 -0.04 3.95 4.16 1d7dA1 SER 54 HB3 0.08 -0.08 -0.03 -0.04 3.93 3.85 1d7dA1 LYS 55 H -0.30 0.35 0.37 -0.55 8.42 8.29 1d7dA1 LYS 55 HA 0.04 0.11 0.44 -0.75 4.32 4.15 1d7dA1 LYS 55 HB2 -0.20 -0.05 -0.40 -0.04 1.87 1.18 1d7dA1 LYS 55 HB3 -0.07 -0.11 -0.48 -0.04 1.79 1.10 1d7dA1 LYS 55 HG2 -0.07 0.20 -0.14 -0.04 1.46 1.42 1d7dA1 LYS 55 HG3 -0.05 -0.13 -0.32 -0.04 1.46 0.91 1d7dA1 LYS 55 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.55 1d7dA1 LYS 55 HD3 0.03 0.15 -0.34 -0.04 1.68 1.47 1d7dA1 LYS 55 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1d7dA1 LYS 55 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.80 1d7dA1 TRP 56 H -0.39 0.28 0.19 -0.55 7.97 7.50 1d7dA1 TRP 56 HA 0.15 0.24 0.40 -0.75 4.62 4.66 1d7dA1 TRP 56 HB2 0.00 0.05 0.05 -0.04 3.23 3.30 1d7dA1 TRP 56 HB3 -0.25 0.08 0.04 -0.04 3.23 3.05 1d7dA1 TRP 56 HD1 -0.35 0.10 -0.22 -0.04 7.22 6.71 1d7dA1 TRP 56 HE1 -0.10 0.08 -0.14 -0.04 10.20 10.00 1d7dA1 TRP 56 HE3 -0.02 0.10 -0.68 -0.04 7.59 6.94 1d7dA1 TRP 56 HZ2 0.16 0.16 -0.21 -0.04 7.44 7.50 1d7dA1 TRP 56 HZ3 0.13 -0.06 -0.26 -0.04 7.13 6.90 1d7dA1 TRP 56 HH2 0.34 -0.07 -0.14 -0.04 7.19 7.28 1d7dA1 ILE 57 H 0.58 0.64 0.32 -0.55 8.25 9.24 1d7dA1 ILE 57 HA 0.24 0.23 1.04 -0.75 4.18 4.94 1d7dA1 ILE 57 HB 0.55 -0.01 0.05 -0.04 1.89 2.44 1d7dA1 ILE 57 HG12 0.44 -0.01 -0.37 -0.04 1.49 1.51 1d7dA1 ILE 57 HG13 -0.04 -0.02 -0.13 -0.04 1.21 0.98 1d7dA1 ILE 57 HG23 0.47 -0.01 -0.10 -0.04 0.93 1.25 1d7dA1 ILE 57 HD13 0.15 0.02 0.03 -0.04 0.88 1.05 1d7dA1 GLY 58 H 0.49 0.59 0.39 -0.55 8.43 9.36 1d7dA1 GLY 58 HA2 0.40 0.41 1.13 -0.51 4.01 5.44 1d7dA1 GLY 58 HA3 0.51 -0.05 0.35 -0.51 4.01 4.31 1d7dA1 ILE 59 H 0.30 0.72 0.36 -0.55 8.25 9.09 1d7dA1 ILE 59 HA 0.29 0.25 0.97 -0.75 4.18 4.94 1d7dA1 ILE 59 HB 0.40 -0.07 0.14 -0.04 1.89 2.32 1d7dA1 ILE 59 HG12 0.61 0.04 -0.06 -0.04 1.49 2.04 1d7dA1 ILE 59 HG13 0.55 -0.05 -0.42 -0.04 1.21 1.26 1d7dA1 ILE 59 HG23 0.45 0.00 -0.15 -0.04 0.93 1.19 1d7dA1 ILE 59 HD13 0.64 -0.00 -0.13 -0.04 0.88 1.35 1d7dA1 ALA 60 H 0.07 0.67 0.12 -0.55 8.40 8.72 1d7dA1 ALA 60 HA -0.06 0.22 0.88 -0.75 4.34 4.63 1d7dA1 ALA 60 HB3 -0.08 0.03 -0.07 -0.04 1.41 1.25 1d7dA1 LEU 61 H -0.08 0.78 0.22 -0.55 8.37 8.75 1d7dA1 LEU 61 HA 0.08 0.05 0.24 -0.75 4.35 3.98 1d7dA1 LEU 61 HB2 0.09 0.03 0.12 -0.04 1.64 1.84 1d7dA1 LEU 61 HB3 0.42 0.01 0.06 -0.04 1.64 2.09 1d7dA1 LEU 61 HG 0.21 0.02 -0.10 -0.04 1.64 1.73 1d7dA1 LEU 61 HD13 0.44 0.01 -0.09 -0.04 0.93 1.24 1d7dA1 LEU 61 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.02 1d7dA1 GLY 62 H -0.07 0.06 -0.29 -0.55 8.43 7.58 1d7dA1 GLY 62 HA2 0.26 0.25 0.93 -0.51 4.01 4.93 1d7dA1 GLY 62 HA3 0.24 -0.01 0.30 -0.51 4.01 4.02 1d7dA1 GLY 63 H -0.01 0.40 -0.22 -0.55 8.43 8.05 1d7dA1 GLY 63 HA2 -0.00 -0.10 -0.02 -0.51 4.01 3.38 1d7dA1 GLY 63 HA3 0.04 0.16 0.23 -0.51 4.01 3.92 1d7dA1 ALA 64 H -0.05 0.12 -0.33 -0.55 8.40 7.59 1d7dA1 ALA 64 HA 0.05 0.17 0.64 -0.75 4.34 4.44 1d7dA1 ALA 64 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1d7dA1 MET 65 H -0.04 0.13 0.05 -0.55 8.47 8.07 1d7dA1 MET 65 HA -0.11 0.11 0.36 -0.75 4.52 4.12 1d7dA1 MET 65 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 1d7dA1 MET 65 HB3 -0.07 -0.04 -0.02 -0.04 2.03 1.86 1d7dA1 MET 65 HG2 -0.08 0.02 -0.22 -0.04 2.63 2.31 1d7dA1 MET 65 HG3 0.02 -0.00 -0.04 -0.04 2.56 2.51 1d7dA1 MET 65 HE3 0.07 0.01 -0.10 -0.04 2.10 2.05 1d7dA1 ASN 66 H -0.20 0.04 -0.13 -0.55 8.53 7.69 1d7dA1 ASN 66 HA -0.36 0.25 0.71 -0.75 4.76 4.60 1d7dA1 ASN 66 HB2 -0.22 -0.00 -0.00 -0.04 2.88 2.61 1d7dA1 ASN 66 HB3 -0.20 0.01 0.03 -0.04 2.79 2.60 1d7dA1 ASN 66 HD21 -1.54 0.01 -0.21 -0.04 7.03 5.25 1d7dA1 ASN 66 HD22 -0.57 0.02 -0.06 -0.04 7.74 7.10 1d7dA1 ASN 67 H -0.54 0.35 0.27 -0.55 8.53 8.06 1d7dA1 ASN 67 HA 0.00 -0.01 0.32 -0.75 4.76 4.32 1d7dA1 ASN 67 HB2 -0.04 0.23 -0.04 -0.04 2.88 3.00 1d7dA1 ASN 67 HB3 0.14 -0.02 0.16 -0.04 2.79 3.03 1d7dA1 ASN 67 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 1d7dA1 ASN 67 HD22 -0.02 0.08 -0.17 -0.04 7.74 7.59 1d7dA1 ASP 68 H -1.31 0.25 -0.16 -0.55 8.40 6.63 1d7dA1 ASP 68 HA -1.08 0.06 0.45 -0.75 4.63 3.31 1d7dA1 ASP 68 HB2 -0.77 -0.08 0.03 -0.04 2.71 1.85 1d7dA1 ASP 68 HB3 -0.24 0.20 -0.26 -0.04 2.70 2.36 1d7dA1 LEU 69 H -2.60 0.13 0.05 -0.55 8.37 5.40 1d7dA1 LEU 69 HA -0.55 0.14 0.59 -0.75 4.35 3.77 1d7dA1 LEU 69 HB2 -1.50 -0.06 0.05 -0.04 1.64 0.10 1d7dA1 LEU 69 HB3 -0.75 0.00 0.10 -0.04 1.64 0.95 1d7dA1 LEU 69 HG -0.17 0.02 -0.25 -0.04 1.64 1.20 1d7dA1 LEU 69 HD13 -0.75 0.01 0.07 -0.04 0.93 0.21 1d7dA1 LEU 69 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 1d7dA1 LEU 70 H -0.22 0.57 0.42 -0.55 8.37 8.59 1d7dA1 LEU 70 HA -0.07 0.25 1.17 -0.75 4.35 4.95 1d7dA1 LEU 70 HB2 -0.02 -0.11 -0.05 -0.04 1.64 1.42 1d7dA1 LEU 70 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1d7dA1 LEU 70 HG -0.33 0.10 -0.03 -0.04 1.64 1.34 1d7dA1 LEU 70 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 1d7dA1 LEU 70 HD23 -0.20 0.02 -0.14 -0.04 0.89 0.53 1d7dA1 LEU 71 H 0.14 0.70 0.41 -0.55 8.37 9.07 1d7dA1 LEU 71 HA 0.10 0.28 1.12 -0.75 4.35 5.10 1d7dA1 LEU 71 HB2 0.28 -0.09 0.09 -0.04 1.64 1.89 1d7dA1 LEU 71 HB3 0.21 0.04 0.00 -0.04 1.64 1.86 1d7dA1 LEU 71 HG 0.25 -0.00 -0.11 -0.04 1.64 1.73 1d7dA1 LEU 71 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.01 1d7dA1 LEU 71 HD23 0.12 0.03 -0.22 -0.04 0.89 0.78 1d7dA1 VAL 72 H 0.04 0.63 0.34 -0.55 8.24 8.70 1d7dA1 VAL 72 HA 0.19 0.29 1.11 -0.75 4.13 4.97 1d7dA1 VAL 72 HB 0.06 0.03 -0.01 -0.04 2.12 2.16 1d7dA1 VAL 72 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 1d7dA1 VAL 72 HG23 0.12 -0.03 -0.30 -0.04 0.95 0.70 1d7dA1 ALA 73 H 0.17 0.55 0.37 -0.55 8.40 8.94 1d7dA1 ALA 73 HA -0.81 0.37 1.03 -0.75 4.34 4.17 1d7dA1 ALA 73 HB3 -1.00 -0.03 -0.13 -0.04 1.41 0.21 1d7dA1 TRP 74 H -1.05 0.66 0.39 -0.55 7.97 7.42 1d7dA1 TRP 74 HA -0.76 0.08 0.51 -0.75 4.62 3.69 1d7dA1 TRP 74 HB2 -0.28 0.19 0.23 -0.04 3.23 3.32 1d7dA1 TRP 74 HB3 -0.12 -0.00 0.15 -0.04 3.23 3.22 1d7dA1 TRP 74 HD1 -0.24 0.12 -0.42 -0.04 7.22 6.64 1d7dA1 TRP 74 HE1 -0.14 0.47 0.06 -0.04 10.20 10.55 1d7dA1 TRP 74 HE3 -0.23 -0.03 -0.36 -0.04 7.59 6.93 1d7dA1 TRP 74 HZ2 -0.08 0.18 -0.25 -0.04 7.44 7.25 1d7dA1 TRP 74 HZ3 -0.28 -0.02 -0.23 -0.04 7.13 6.56 1d7dA1 TRP 74 HH2 -0.04 0.11 -0.19 -0.04 7.19 7.03 1d7dA1 ALA 75 H -0.85 0.26 0.15 -0.55 8.40 7.42 1d7dA1 ALA 75 HA -0.58 0.15 0.79 -0.75 4.34 3.94 1d7dA1 ALA 75 HB3 -0.67 0.03 0.03 -0.04 1.41 0.76 1d7dA1 ASN 76 H -0.18 0.93 0.17 -0.55 8.53 8.90 1d7dA1 ASN 76 HA 0.01 0.13 0.83 -0.75 4.76 4.97 1d7dA1 ASN 76 HB2 0.15 0.12 -0.13 -0.04 2.88 2.98 1d7dA1 ASN 76 HB3 -0.04 -0.03 0.07 -0.04 2.79 2.75 1d7dA1 ASN 76 HD21 0.02 -0.08 -0.14 -0.04 7.03 6.79 1d7dA1 ASN 76 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 1d7dA1 GLY 77 H -0.03 0.17 -0.02 -0.55 8.43 8.01 1d7dA1 GLY 77 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1d7dA1 GLY 77 HA3 -0.02 0.01 0.59 -0.51 4.01 4.08 1d7dA1 ASN 78 H -0.02 0.13 0.18 -0.55 8.53 8.28 1d7dA1 ASN 78 HA -0.00 0.17 0.66 -0.75 4.76 4.84 1d7dA1 ASN 78 HB2 0.01 0.03 0.18 -0.04 2.88 3.06 1d7dA1 ASN 78 HB3 0.00 -0.04 0.07 -0.04 2.79 2.78 1d7dA1 ASN 78 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 1d7dA1 ASN 78 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 1d7dA1 GLN 79 H -0.06 0.43 -0.35 -0.55 8.47 7.94 1d7dA1 GLN 79 HA -0.05 0.23 1.06 -0.75 4.36 4.84 1d7dA1 GLN 79 HB2 -0.08 0.06 0.02 -0.04 2.15 2.10 1d7dA1 GLN 79 HB3 -0.10 0.08 -0.04 -0.04 2.02 1.92 1d7dA1 GLN 79 HG2 -0.03 0.06 -0.04 -0.04 2.40 2.36 1d7dA1 GLN 79 HG3 -0.03 -0.14 -0.27 -0.04 2.39 1.91 1d7dA1 GLN 79 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.89 1d7dA1 GLN 79 HE22 -0.03 0.03 0.02 -0.04 7.69 7.66 1d7dA1 ILE 80 H -0.11 0.16 0.10 -0.55 8.25 7.85 1d7dA1 ILE 80 HA -0.48 0.23 0.92 -0.75 4.18 4.10 1d7dA1 ILE 80 HB -0.21 -0.04 0.07 -0.04 1.89 1.67 1d7dA1 ILE 80 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 1d7dA1 ILE 80 HG13 0.17 -0.06 -0.12 -0.04 1.21 1.16 1d7dA1 ILE 80 HG23 -1.26 -0.01 -0.27 -0.04 0.93 -0.65 1d7dA1 ILE 80 HD13 -0.19 0.01 -0.26 -0.04 0.88 0.40 1d7dA1 VAL 81 H -0.79 0.73 0.29 -0.55 8.24 7.93 1d7dA1 VAL 81 HA -0.48 0.11 0.88 -0.75 4.13 3.89 1d7dA1 VAL 81 HB -1.69 -0.01 0.07 -0.04 2.12 0.45 1d7dA1 VAL 81 HG13 -0.54 0.02 -0.26 -0.04 0.97 0.16 1d7dA1 VAL 81 HG23 -0.19 0.06 -0.11 -0.04 0.95 0.67 1d7dA1 SER 82 H -0.46 0.23 0.21 -0.55 8.46 7.90 1d7dA1 SER 82 HA -0.78 0.35 1.08 -0.75 4.49 4.38 1d7dA1 SER 82 HB2 -0.41 -0.00 0.07 -0.04 3.95 3.56 1d7dA1 SER 82 HB3 -1.17 -0.05 -0.20 -0.04 3.93 2.47 1d7dA1 SER 83 H -0.19 0.51 0.39 -0.55 8.46 8.63 1d7dA1 SER 83 HA -0.03 0.05 0.68 -0.75 4.49 4.43 1d7dA1 SER 83 HB2 0.02 -0.01 0.03 -0.04 3.95 3.94 1d7dA1 SER 83 HB3 -0.08 0.09 -0.15 -0.04 3.93 3.75 1d7dA1 THR 84 H 0.07 0.17 0.23 -0.55 8.28 8.21 1d7dA1 THR 84 HA 0.07 0.30 1.05 -0.75 4.39 5.05 1d7dA1 THR 84 HB 0.09 -0.01 0.10 -0.04 4.32 4.46 1d7dA1 THR 84 HG23 0.11 -0.00 -0.08 -0.04 1.22 1.21 1d7dA1 ARG 85 H 0.06 0.70 0.38 -0.55 8.46 9.04 1d7dA1 ARG 85 HA 0.17 0.22 1.01 -0.75 4.34 4.99 1d7dA1 ARG 85 HB2 0.07 -0.09 -0.16 -0.04 1.90 1.68 1d7dA1 ARG 85 HB3 0.09 0.03 -0.15 -0.04 1.80 1.73 1d7dA1 ARG 85 HG2 0.09 -0.12 -0.72 -0.04 1.67 0.88 1d7dA1 ARG 85 HG3 0.13 -0.02 -0.28 -0.04 1.67 1.45 1d7dA1 ARG 85 HD2 0.06 0.16 -0.38 -0.04 3.22 3.02 1d7dA1 ARG 85 HD3 0.09 -0.03 -0.42 -0.04 3.22 2.82 1d7dA1 TRP 86 H 0.22 0.67 0.23 -0.55 7.97 8.55 1d7dA1 TRP 86 HA -0.07 0.17 0.77 -0.75 4.62 4.74 1d7dA1 TRP 86 HB2 0.18 -0.06 -0.24 -0.04 3.23 3.07 1d7dA1 TRP 86 HB3 0.07 0.04 -0.08 -0.04 3.23 3.22 1d7dA1 TRP 86 HD1 0.01 -0.01 -0.39 -0.04 7.22 6.79 1d7dA1 TRP 86 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1d7dA1 TRP 86 HE3 -0.27 0.08 -0.09 -0.04 7.59 7.26 1d7dA1 TRP 86 HZ2 0.07 0.07 -0.13 -0.04 7.44 7.40 1d7dA1 TRP 86 HZ3 -0.58 -0.03 -0.21 -0.04 7.13 6.27 1d7dA1 TRP 86 HH2 0.20 0.01 -0.25 -0.04 7.19 7.10 1d7dA1 ALA 87 H -0.63 0.20 0.22 -0.55 8.40 7.65 1d7dA1 ALA 87 HA 0.01 0.22 1.14 -0.75 4.34 4.97 1d7dA1 ALA 87 HB3 -0.12 0.10 -0.02 -0.04 1.41 1.33 1d7dA1 THR 88 H 0.06 0.31 0.10 -0.55 8.28 8.20 1d7dA1 THR 88 HA 0.04 0.03 0.74 -0.75 4.39 4.45 1d7dA1 THR 88 HB 0.05 0.04 0.13 -0.04 4.32 4.50 1d7dA1 THR 88 HG23 0.09 0.00 0.02 -0.04 1.22 1.28 1d7dA1 GLY 89 H -0.11 0.09 -0.02 -0.55 8.43 7.83 1d7dA1 GLY 89 HA2 -0.19 -0.00 0.30 -0.51 4.01 3.61 1d7dA1 GLY 89 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 1d7dA1 TYR 90 H 0.02 0.13 0.03 -0.55 8.29 7.92 1d7dA1 TYR 90 HA -0.01 0.13 0.48 -0.75 4.56 4.41 1d7dA1 TYR 90 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.18 1d7dA1 TYR 90 HB3 -0.00 0.04 0.15 -0.04 2.98 3.13 1d7dA1 TYR 90 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 1d7dA1 TYR 90 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1d7dA1 VAL 91 H 0.02 0.65 -0.23 -0.55 8.24 8.12 1d7dA1 VAL 91 HA 0.02 0.12 0.70 -0.75 4.13 4.21 1d7dA1 VAL 91 HB -0.01 -0.06 0.07 -0.04 2.12 2.07 1d7dA1 VAL 91 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.64 1d7dA1 VAL 91 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.72 1d7dA1 GLN 92 H -0.06 0.07 0.07 -0.55 8.47 8.00 1d7dA1 GLN 92 HA -0.21 0.07 0.34 -0.75 4.36 3.81 1d7dA1 GLN 92 HB2 -0.18 -0.03 0.15 -0.04 2.15 2.06 1d7dA1 GLN 92 HB3 -0.11 -0.06 0.13 -0.04 2.02 1.94 1d7dA1 GLN 92 HG2 -0.21 -0.08 -0.00 -0.04 2.40 2.06 1d7dA1 GLN 92 HG3 -0.21 0.18 -0.33 -0.04 2.39 1.99 1d7dA1 GLN 92 HE21 -1.91 -0.06 -0.02 -0.04 6.97 4.93 1d7dA1 GLN 92 HE22 -0.50 0.45 -0.01 -0.04 7.69 7.60 1d7dA1 PRO 93 HA -0.00 0.07 0.65 -0.51 4.44 4.65 1d7dA1 PRO 93 HB2 0.02 0.00 -0.11 -0.04 2.28 2.16 1d7dA1 PRO 93 HB3 0.01 -0.07 -0.21 -0.04 2.02 1.70 1d7dA1 PRO 93 HG2 0.08 -0.02 -0.06 -0.04 2.03 1.99 1d7dA1 PRO 93 HG3 0.01 0.06 -0.00 -0.04 2.03 2.06 1d7dA1 PRO 93 HD2 -0.22 0.07 0.11 -0.04 3.68 3.59 1d7dA1 PRO 93 HD3 -0.04 0.11 0.03 -0.04 3.65 3.70 1d7dA1 THR 94 H 0.08 0.46 0.35 -0.55 8.28 8.61 1d7dA1 THR 94 HA -0.00 0.24 0.82 -0.75 4.39 4.69 1d7dA1 THR 94 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 1d7dA1 THR 94 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 1d7dA1 ALA 95 H 0.04 0.09 0.15 -0.55 8.40 8.13 1d7dA1 ALA 95 HA 0.10 0.21 0.49 -0.75 4.34 4.38 1d7dA1 ALA 95 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 1d7dA1 TYR 96 H 0.25 0.52 0.14 -0.55 8.29 8.65 1d7dA1 TYR 96 HA 0.07 -0.02 0.44 -0.75 4.56 4.29 1d7dA1 TYR 96 HB2 0.17 0.05 -0.28 -0.04 3.06 2.96 1d7dA1 TYR 96 HB3 0.08 0.07 -0.03 -0.04 2.98 3.07 1d7dA1 TYR 96 HD2 0.06 0.10 -0.10 -0.04 7.15 7.17 1d7dA1 TYR 96 HE2 -0.16 0.03 -0.25 -0.04 6.85 6.43 1d7dA1 THR 97 H -0.50 0.04 0.13 -0.55 8.28 7.40 1d7dA1 THR 97 HA -0.20 0.26 0.74 -0.75 4.39 4.43 1d7dA1 THR 97 HB -0.19 0.01 0.13 -0.04 4.32 4.23 1d7dA1 THR 97 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 1d7dA1 GLY 98 H -2.13 -0.07 -0.14 -0.55 8.43 5.54 1d7dA1 GLY 98 HA2 -0.32 0.16 0.58 -0.51 4.01 3.92 1d7dA1 GLY 98 HA3 -0.62 -0.11 0.32 -0.51 4.01 3.09 1d7dA1 THR 99 H 0.07 0.12 0.11 -0.55 8.28 8.03 1d7dA1 THR 99 HA 0.06 0.16 0.67 -0.75 4.39 4.54 1d7dA1 THR 99 HB 0.10 0.01 0.19 -0.04 4.32 4.57 1d7dA1 THR 99 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1d7dA1 ALA 100 H 0.18 0.39 0.04 -0.55 8.40 8.47 1d7dA1 ALA 100 HA 0.19 0.35 0.72 -0.75 4.34 4.84 1d7dA1 ALA 100 HB3 0.31 0.00 -0.14 -0.04 1.41 1.54 1d7dA1 THR 101 H 0.10 0.72 0.21 -0.55 8.28 8.76 1d7dA1 THR 101 HA 0.09 0.16 0.92 -0.75 4.39 4.80 1d7dA1 THR 101 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 1d7dA1 THR 101 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1d7dA1 LEU 102 H 0.09 0.21 0.13 -0.55 8.37 8.25 1d7dA1 LEU 102 HA 0.11 0.27 0.88 -0.75 4.35 4.86 1d7dA1 LEU 102 HB2 0.11 -0.01 0.09 -0.04 1.64 1.79 1d7dA1 LEU 102 HB3 0.21 0.01 -0.15 -0.04 1.64 1.67 1d7dA1 LEU 102 HG 0.10 -0.04 -0.15 -0.04 1.64 1.51 1d7dA1 LEU 102 HD13 0.16 -0.01 -0.20 -0.04 0.93 0.84 1d7dA1 LEU 102 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1d7dA1 THR 103 H 0.12 0.72 0.38 -0.55 8.28 8.95 1d7dA1 THR 103 HA 0.10 0.19 0.99 -0.75 4.39 4.91 1d7dA1 THR 103 HB 0.07 -0.10 0.16 -0.04 4.32 4.40 1d7dA1 THR 103 HG23 0.06 0.04 -0.11 -0.04 1.22 1.17 1d7dA1 THR 104 H 0.15 0.17 0.14 -0.55 8.28 8.20 1d7dA1 THR 104 HA 0.28 0.10 0.78 -0.75 4.39 4.81 1d7dA1 THR 104 HB 0.15 -0.01 0.19 -0.04 4.32 4.61 1d7dA1 THR 104 HG23 0.25 0.01 -0.03 -0.04 1.22 1.41 1d7dA1 LEU 105 H 0.07 0.75 0.48 -0.55 8.37 9.13 1d7dA1 LEU 105 HA 0.05 0.17 0.64 -0.75 4.35 4.47 1d7dA1 LEU 105 HB2 0.00 -0.06 -0.02 -0.04 1.64 1.51 1d7dA1 LEU 105 HB3 0.05 0.04 0.07 -0.04 1.64 1.76 1d7dA1 LEU 105 HG 0.00 -0.07 -0.11 -0.04 1.64 1.42 1d7dA1 LEU 105 HD13 0.02 0.02 -0.19 -0.04 0.93 0.75 1d7dA1 LEU 105 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 1d7dA1 PRO 106 HA 0.04 0.12 0.32 -0.51 4.44 4.41 1d7dA1 PRO 106 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1d7dA1 PRO 106 HB3 0.03 0.02 0.14 -0.04 2.02 2.16 1d7dA1 PRO 106 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 1d7dA1 PRO 106 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1d7dA1 PRO 106 HD2 0.05 0.12 0.18 -0.04 3.68 3.98 1d7dA1 PRO 106 HD3 0.04 0.16 0.27 -0.04 3.65 4.08 1d7dA1 GLU 107 H -0.02 0.04 -0.41 -0.55 8.60 7.67 1d7dA1 GLU 107 HA -0.06 0.11 0.52 -0.75 4.29 4.11 1d7dA1 GLU 107 HB2 -0.24 -0.03 -0.03 -0.04 2.09 1.74 1d7dA1 GLU 107 HB3 -0.29 -0.06 -0.01 -0.04 1.99 1.59 1d7dA1 GLU 107 HG2 -0.55 -0.05 -0.02 -0.04 2.34 1.69 1d7dA1 GLU 107 HG3 -0.14 0.04 -0.02 -0.04 2.34 2.18 1d7dA1 THR 108 H 0.03 0.45 -0.22 -0.55 8.28 7.99 1d7dA1 THR 108 HA 0.09 0.05 0.58 -0.75 4.39 4.37 1d7dA1 THR 108 HB 0.12 0.07 0.12 -0.04 4.32 4.60 1d7dA1 THR 108 HG23 0.24 0.00 -0.08 -0.04 1.22 1.34 1d7dA1 THR 109 H 0.12 0.50 0.39 -0.55 8.28 8.74 1d7dA1 THR 109 HA 0.06 0.17 0.92 -0.75 4.39 4.79 1d7dA1 THR 109 HB 0.04 -0.12 0.06 -0.04 4.32 4.26 1d7dA1 THR 109 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 1d7dA1 ILE 110 H 0.07 0.26 0.16 -0.55 8.25 8.19 1d7dA1 ILE 110 HA 0.17 0.20 1.12 -0.75 4.18 4.92 1d7dA1 ILE 110 HB 0.06 -0.02 0.12 -0.04 1.89 2.01 1d7dA1 ILE 110 HG12 0.16 -0.01 -0.08 -0.04 1.49 1.52 1d7dA1 ILE 110 HG13 0.15 -0.07 -0.53 -0.04 1.21 0.71 1d7dA1 ILE 110 HG23 0.09 0.06 -0.09 -0.04 0.93 0.95 1d7dA1 ILE 110 HD13 -0.02 0.08 -0.48 -0.04 0.88 0.43 1d7dA1 ASN 111 H 0.13 0.61 0.26 -0.55 8.53 8.98 1d7dA1 ASN 111 HA 0.05 0.25 0.92 -0.75 4.76 5.22 1d7dA1 ASN 111 HB2 0.05 -0.10 0.21 -0.04 2.88 3.00 1d7dA1 ASN 111 HB3 0.05 0.08 -0.09 -0.04 2.79 2.79 1d7dA1 ASN 111 HD21 0.05 0.01 -0.05 -0.04 7.03 7.00 1d7dA1 ASN 111 HD22 0.03 0.06 -0.05 -0.04 7.74 7.74 1d7dA1 SER 112 H 0.05 0.14 0.16 -0.55 8.46 8.26 1d7dA1 SER 112 HA 0.04 0.18 0.29 -0.75 4.49 4.24 1d7dA1 SER 112 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1d7dA1 SER 112 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 1d7dA1 THR 113 H 0.09 -0.07 -0.24 -0.55 8.28 7.51 1d7dA1 THR 113 HA -0.04 0.30 1.16 -0.75 4.39 5.07 1d7dA1 THR 113 HB -0.09 0.02 0.06 -0.04 4.32 4.26 1d7dA1 THR 113 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1d7dA1 HIS 114 H 0.15 0.02 0.00 -0.55 8.41 8.04 1d7dA1 HIS 114 HA -0.01 0.20 1.03 -0.75 4.63 5.10 1d7dA1 HIS 114 HB2 -0.02 -0.12 -0.12 -0.04 3.26 2.97 1d7dA1 HIS 114 HB3 -0.09 0.11 -0.19 -0.04 3.20 2.98 1d7dA1 HIS 114 HD2 -0.17 0.03 -0.42 -0.04 6.97 6.36 1d7dA1 HIS 114 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.55 1d7dA1 TRP 115 H -0.07 0.79 0.28 -0.55 7.97 8.42 1d7dA1 TRP 115 HA 0.06 0.20 0.99 -0.75 4.62 5.12 1d7dA1 TRP 115 HB2 0.05 -0.01 -0.03 -0.04 3.23 3.20 1d7dA1 TRP 115 HB3 0.03 0.04 0.05 -0.04 3.23 3.31 1d7dA1 TRP 115 HD1 0.01 -0.06 -0.15 -0.04 7.22 6.98 1d7dA1 TRP 115 HE1 0.01 0.50 0.01 -0.04 10.20 10.68 1d7dA1 TRP 115 HE3 0.09 -0.01 -0.33 -0.04 7.59 7.31 1d7dA1 TRP 115 HZ2 0.05 0.04 -0.24 -0.04 7.44 7.25 1d7dA1 TRP 115 HZ3 0.08 -0.04 -0.19 -0.04 7.13 6.94 1d7dA1 TRP 115 HH2 0.06 0.02 -0.21 -0.04 7.19 7.02 1d7dA1 LYS 116 H 0.26 0.77 0.26 -0.55 8.42 9.16 1d7dA1 LYS 116 HA 0.04 0.26 1.07 -0.75 4.32 4.93 1d7dA1 LYS 116 HB2 -0.01 -0.05 -0.04 -0.04 1.87 1.73 1d7dA1 LYS 116 HB3 0.06 0.05 0.24 -0.04 1.79 2.10 1d7dA1 LYS 116 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.21 1d7dA1 LYS 116 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.23 1d7dA1 LYS 116 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.43 1d7dA1 LYS 116 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.53 1d7dA1 LYS 116 HE2 -0.09 0.17 -0.10 -0.04 2.99 2.93 1d7dA1 LYS 116 HE3 -0.11 -0.07 -0.12 -0.04 2.99 2.65 1d7dA1 TRP 117 H 0.36 0.77 0.26 -0.55 7.97 8.81 1d7dA1 TRP 117 HA 0.17 0.11 0.80 -0.75 4.62 4.95 1d7dA1 TRP 117 HB2 0.49 0.02 -0.07 -0.04 3.23 3.64 1d7dA1 TRP 117 HB3 0.33 -0.05 0.14 -0.04 3.23 3.61 1d7dA1 TRP 117 HD1 0.12 0.03 -0.04 -0.04 7.22 7.29 1d7dA1 TRP 117 HE1 0.05 -0.01 -0.19 -0.04 10.20 10.01 1d7dA1 TRP 117 HE3 0.26 -0.01 -0.14 -0.04 7.59 7.66 1d7dA1 TRP 117 HZ2 -0.27 -0.01 -0.22 -0.04 7.44 6.90 1d7dA1 TRP 117 HZ3 -0.16 0.00 -0.24 -0.04 7.13 6.69 1d7dA1 TRP 117 HH2 -0.55 -0.01 -0.19 -0.04 7.19 6.39 1d7dA1 VAL 118 H 0.14 0.23 0.18 -0.55 8.24 8.24 1d7dA1 VAL 118 HA -0.28 0.31 1.04 -0.75 4.13 4.45 1d7dA1 VAL 118 HB -0.07 -0.08 0.03 -0.04 2.12 1.96 1d7dA1 VAL 118 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.73 1d7dA1 VAL 118 HG23 -0.13 0.01 -0.30 -0.04 0.95 0.50 1d7dA1 PHE 119 H -0.79 0.69 0.34 -0.55 8.34 8.03 1d7dA1 PHE 119 HA -0.21 0.21 1.26 -0.75 4.62 5.13 1d7dA1 PHE 119 HB2 -0.30 0.07 -0.07 -0.04 3.15 2.81 1d7dA1 PHE 119 HB3 -1.17 -0.03 -0.30 -0.04 3.06 1.52 1d7dA1 PHE 119 HD2 -1.21 0.02 -0.45 -0.04 7.28 5.60 1d7dA1 PHE 119 HE2 -0.21 0.01 -0.26 -0.04 7.38 6.87 1d7dA1 PHE 119 HZ 0.12 0.03 -0.14 -0.04 7.32 7.28 1d7dA1 ARG 120 H 0.07 0.75 0.42 -0.55 8.46 9.15 1d7dA1 ARG 120 HA -0.11 0.23 1.10 -0.75 4.34 4.81 1d7dA1 ARG 120 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 1d7dA1 ARG 120 HB3 0.03 -0.04 0.19 -0.04 1.80 1.94 1d7dA1 ARG 120 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.43 1d7dA1 ARG 120 HG3 0.03 0.01 -0.02 -0.04 1.67 1.65 1d7dA1 ARG 120 HD2 0.02 0.06 -0.02 -0.04 3.22 3.24 1d7dA1 ARG 120 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.15 1d7dA1 CYS 121 H -0.23 0.74 0.30 -0.55 8.50 8.76 1d7dA1 CYS 121 HA -0.01 0.27 0.98 -0.75 4.58 5.07 1d7dA1 CYS 121 HB2 -0.20 -0.01 -0.13 -0.04 2.97 2.59 1d7dA1 CYS 121 HB3 -1.14 -0.08 0.15 -0.04 2.97 1.86 1d7dA1 GLN 122 H 0.03 0.86 0.28 -0.55 8.47 9.10 1d7dA1 GLN 122 HA 0.03 0.02 0.83 -0.75 4.36 4.49 1d7dA1 GLN 122 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1d7dA1 GLN 122 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 1d7dA1 GLN 122 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.38 1d7dA1 GLN 122 HG3 0.04 -0.00 -0.09 -0.04 2.39 2.30 1d7dA1 GLN 122 HE21 0.05 0.02 -0.04 -0.04 6.97 6.95 1d7dA1 GLN 122 HE22 0.05 0.05 -0.06 -0.04 7.69 7.70 1d7dA1 GLY 123 H 0.08 0.06 0.07 -0.55 8.43 8.09 1d7dA1 GLY 123 HA2 0.11 -0.06 0.42 -0.51 4.01 3.96 1d7dA1 GLY 123 HA3 0.14 0.22 0.55 -0.51 4.01 4.41 1d7dA1 CYS 124 H 0.15 0.36 0.03 -0.55 8.50 8.49 1d7dA1 CYS 124 HA 0.39 0.23 0.76 -0.75 4.58 5.22 1d7dA1 CYS 124 HB2 0.08 0.08 -0.05 -0.04 2.97 3.03 1d7dA1 CYS 124 HB3 0.45 -0.04 -0.01 -0.04 2.97 3.32 1d7dA1 THR 125 H 0.20 0.29 0.05 -0.55 8.28 8.27 1d7dA1 THR 125 HA 0.17 0.17 0.81 -0.75 4.39 4.78 1d7dA1 THR 125 HB -0.05 0.03 0.15 -0.04 4.32 4.41 1d7dA1 THR 125 HG23 0.32 0.04 -0.20 -0.04 1.22 1.33 1d7dA1 GLU 126 H 0.01 0.21 -0.19 -0.55 8.60 8.08 1d7dA1 GLU 126 HA -0.60 0.24 0.97 -0.75 4.29 4.14 1d7dA1 GLU 126 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 1d7dA1 GLU 126 HB3 -0.09 0.07 0.01 -0.04 1.99 1.94 1d7dA1 GLU 126 HG2 -0.14 -0.04 -0.60 -0.04 2.34 1.52 1d7dA1 GLU 126 HG3 -0.06 -0.04 -0.09 -0.04 2.34 2.12 1d7dA1 TRP 127 H -0.20 0.73 0.22 -0.55 7.97 8.18 1d7dA1 TRP 127 HA 0.25 0.29 0.77 -0.75 4.62 5.17 1d7dA1 TRP 127 HB2 0.32 -0.11 -0.07 -0.04 3.23 3.32 1d7dA1 TRP 127 HB3 0.38 -0.08 0.04 -0.04 3.23 3.53 1d7dA1 TRP 127 HD1 0.14 0.22 -0.39 -0.04 7.22 7.16 1d7dA1 TRP 127 HE1 0.14 0.59 -0.11 -0.04 10.20 10.77 1d7dA1 TRP 127 HE3 0.33 -0.04 -0.19 -0.04 7.59 7.65 1d7dA1 TRP 127 HZ2 0.06 0.14 -0.19 -0.04 7.44 7.41 1d7dA1 TRP 127 HZ3 0.06 0.14 0.05 -0.04 7.13 7.34 1d7dA1 TRP 127 HH2 0.01 0.11 -0.22 -0.04 7.19 7.05 1d7dA1 ASN 128 H 0.35 0.14 0.13 -0.55 8.53 8.61 1d7dA1 ASN 128 HA 0.07 0.21 0.41 -0.75 4.76 4.70 1d7dA1 ASN 128 HB2 -0.07 0.08 0.16 -0.04 2.88 3.01 1d7dA1 ASN 128 HB3 -0.03 -0.04 0.12 -0.04 2.79 2.80 1d7dA1 ASN 128 HD21 -0.38 -0.04 -0.19 -0.04 7.03 6.38 1d7dA1 ASN 128 HD22 -0.22 0.10 -0.11 -0.04 7.74 7.47 1d7dA1 ASN 129 H 0.21 -0.00 -0.47 -0.55 8.53 7.72 1d7dA1 ASN 129 HA 0.01 0.24 0.83 -0.75 4.76 5.09 1d7dA1 ASN 129 HB2 0.19 0.06 0.13 -0.04 2.88 3.22 1d7dA1 ASN 129 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1d7dA1 ASN 129 HD21 0.62 0.13 -0.03 -0.04 7.03 7.70 1d7dA1 ASN 129 HD22 0.52 0.01 -0.01 -0.04 7.74 8.21 1d7dA1 GLY 130 H 0.13 0.37 -0.22 -0.55 8.43 8.16 1d7dA1 GLY 130 HA2 0.05 0.04 0.31 -0.51 4.01 3.90 1d7dA1 GLY 130 HA3 0.06 0.14 0.65 -0.51 4.01 4.36 1d7dA1 GLY 131 H 0.29 -0.11 -0.32 -0.55 8.43 7.74 1d7dA1 GLY 131 HA2 0.00 0.22 0.66 -0.51 4.01 4.38 1d7dA1 GLY 131 HA3 0.22 0.04 0.30 -0.51 4.01 4.06 1d7dA1 GLY 132 H -0.38 0.32 0.24 -0.55 8.43 8.06 1d7dA1 GLY 132 HA2 -3.20 -0.06 0.22 -0.51 4.01 0.46 1d7dA1 GLY 132 HA3 -0.96 0.25 0.75 -0.51 4.01 3.54 1d7dA1 ILE 133 H -0.48 0.72 0.36 -0.55 8.25 8.30 1d7dA1 ILE 133 HA -0.16 0.12 0.89 -0.75 4.18 4.28 1d7dA1 ILE 133 HB -0.21 -0.01 0.14 -0.04 1.89 1.77 1d7dA1 ILE 133 HG12 0.05 0.08 0.04 -0.04 1.49 1.62 1d7dA1 ILE 133 HG13 0.11 -0.12 -0.20 -0.04 1.21 0.96 1d7dA1 ILE 133 HG23 -0.77 -0.04 -0.31 -0.04 0.93 -0.22 1d7dA1 ILE 133 HD13 0.08 0.01 0.00 -0.04 0.88 0.94 1d7dA1 ASP 134 H -0.11 0.20 0.10 -0.55 8.40 8.03 1d7dA1 ASP 134 HA -0.12 0.17 0.85 -0.75 4.63 4.77 1d7dA1 ASP 134 HB2 -0.06 0.09 0.04 -0.04 2.71 2.74 1d7dA1 ASP 134 HB3 -0.03 0.02 0.18 -0.04 2.70 2.83 1d7dA1 VAL 135 H -0.14 0.27 0.07 -0.55 8.24 7.89 1d7dA1 VAL 135 HA -0.42 0.10 0.20 -0.75 4.13 3.26 1d7dA1 VAL 135 HB -0.15 0.06 0.08 -0.04 2.12 2.07 1d7dA1 VAL 135 HG13 -0.24 0.04 -0.06 -0.04 0.97 0.67 1d7dA1 VAL 135 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1d7dA1 THR 136 H -0.03 0.00 -0.58 -0.55 8.28 7.12 1d7dA1 THR 136 HA 0.02 0.26 0.87 -0.75 4.39 4.79 1d7dA1 THR 136 HB -0.03 0.03 0.14 -0.04 4.32 4.42 1d7dA1 THR 136 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.06 1d7dA1 SER 137 H 0.05 0.43 -0.12 -0.55 8.46 8.28 1d7dA1 SER 137 HA 0.03 0.24 0.99 -0.75 4.49 5.00 1d7dA1 SER 137 HB2 0.01 -0.01 0.20 -0.04 3.95 4.12 1d7dA1 SER 137 HB3 0.01 -0.03 -0.10 -0.04 3.93 3.76 1d7dA1 GLN 138 H 0.02 0.19 0.23 -0.55 8.47 8.37 1d7dA1 GLN 138 HA -0.08 0.13 1.09 -0.75 4.36 4.75 1d7dA1 GLN 138 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.25 1d7dA1 GLN 138 HB3 -0.04 0.08 0.04 -0.04 2.02 2.06 1d7dA1 GLN 138 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 1d7dA1 GLN 138 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 1d7dA1 GLN 138 HE21 0.01 0.10 -0.01 -0.04 6.97 7.03 1d7dA1 GLN 138 HE22 0.00 -0.06 -0.17 -0.04 7.69 7.42 1d7dA1 GLY 139 H -0.23 0.67 0.43 -0.55 8.43 8.76 1d7dA1 GLY 139 HA2 0.01 0.18 0.86 -0.51 4.01 4.55 1d7dA1 GLY 139 HA3 0.09 0.03 0.34 -0.51 4.01 3.97 1d7dA1 VAL 140 H 0.00 0.27 0.17 -0.55 8.24 8.13 1d7dA1 VAL 140 HA -0.14 0.22 1.06 -0.75 4.13 4.52 1d7dA1 VAL 140 HB -0.02 0.02 0.06 -0.04 2.12 2.15 1d7dA1 VAL 140 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1d7dA1 VAL 140 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.68 1d7dA1 LEU 141 H -0.49 0.65 0.32 -0.55 8.37 8.30 1d7dA1 LEU 141 HA -0.17 0.21 0.87 -0.75 4.35 4.50 1d7dA1 LEU 141 HB2 -1.43 -0.01 -0.00 -0.04 1.64 0.16 1d7dA1 LEU 141 HB3 -0.41 0.03 -0.01 -0.04 1.64 1.21 1d7dA1 LEU 141 HG -0.27 -0.07 -0.30 -0.04 1.64 0.96 1d7dA1 LEU 141 HD13 -0.57 -0.01 -0.15 -0.04 0.93 0.17 1d7dA1 LEU 141 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1d7dA1 ALA 142 H -0.10 0.42 0.32 -0.55 8.40 8.50 1d7dA1 ALA 142 HA -0.30 0.24 0.98 -0.75 4.34 4.52 1d7dA1 ALA 142 HB3 -0.28 0.02 -0.06 -0.04 1.41 1.05 1d7dA1 TRP 143 H -0.73 0.58 0.37 -0.55 7.97 7.64 1d7dA1 TRP 143 HA 0.00 0.30 0.98 -0.75 4.62 5.15 1d7dA1 TRP 143 HB2 -0.05 0.08 0.07 -0.04 3.23 3.29 1d7dA1 TRP 143 HB3 -0.64 0.01 -0.03 -0.04 3.23 2.52 1d7dA1 TRP 143 HD1 -0.01 0.02 -0.29 -0.04 7.22 6.90 1d7dA1 TRP 143 HE1 0.07 0.07 -0.20 -0.04 10.20 10.10 1d7dA1 TRP 143 HE3 0.10 0.09 -0.67 -0.04 7.59 7.07 1d7dA1 TRP 143 HZ2 0.01 0.03 -0.11 -0.04 7.44 7.33 1d7dA1 TRP 143 HZ3 0.02 -0.00 -0.41 -0.04 7.13 6.69 1d7dA1 TRP 143 HH2 0.04 0.02 -0.20 -0.04 7.19 7.00 1d7dA1 ALA 144 H 0.44 0.61 0.40 -0.55 8.40 9.30 1d7dA1 ALA 144 HA 0.08 0.22 1.01 -0.75 4.34 4.89 1d7dA1 ALA 144 HB3 0.24 -0.01 0.03 -0.04 1.41 1.62 1d7dA1 PHE 145 H 0.17 0.64 0.38 -0.55 8.34 8.97 1d7dA1 PHE 145 HA -0.24 0.31 1.09 -0.75 4.62 5.02 1d7dA1 PHE 145 HB2 -0.02 0.01 -0.15 -0.04 3.15 2.95 1d7dA1 PHE 145 HB3 -0.00 -0.06 -0.03 -0.04 3.06 2.93 1d7dA1 PHE 145 HD2 -0.34 -0.05 -0.17 -0.04 7.28 6.67 1d7dA1 PHE 145 HE2 -0.16 0.01 -0.12 -0.04 7.38 7.07 1d7dA1 PHE 145 HZ -0.07 0.07 -0.17 -0.04 7.32 7.11 1d7dA1 SER 146 H -1.34 0.62 0.37 -0.55 8.46 7.57 1d7dA1 SER 146 HA -0.51 -0.04 0.96 -0.75 4.49 4.15 1d7dA1 SER 146 HB2 -1.12 0.05 -0.07 -0.04 3.95 2.77 1d7dA1 SER 146 HB3 -1.96 0.06 0.05 -0.04 3.93 2.04 1d7dA1 ASN 147 H -0.20 0.16 0.17 -0.55 8.53 8.11 1d7dA1 ASN 147 HA -0.30 0.24 1.12 -0.75 4.76 5.08 1d7dA1 ASN 147 HB2 0.04 0.07 0.24 -0.04 2.88 3.18 1d7dA1 ASN 147 HB3 0.21 0.01 0.07 -0.04 2.79 3.03 1d7dA1 ASN 147 HD21 0.11 0.01 0.01 -0.04 7.03 7.11 1d7dA1 ASN 147 HD22 0.18 0.03 0.01 -0.04 7.74 7.92 1d7dA1 VAL 148 H -0.19 0.04 -0.14 -0.55 8.24 7.40 1d7dA1 VAL 148 HA -0.03 0.18 0.91 -0.75 4.13 4.43 1d7dA1 VAL 148 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 1d7dA1 VAL 148 HG13 0.02 0.06 -0.13 -0.04 0.97 0.88 1d7dA1 VAL 148 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.83 1d7dA1 ALA 149 H -0.04 0.10 0.09 -0.55 8.40 8.01 1d7dA1 ALA 149 HA -0.09 0.08 0.24 -0.75 4.34 3.82 1d7dA1 ALA 149 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 1d7dA1 VAL 150 H -0.42 0.13 0.07 -0.55 8.24 7.47 1d7dA1 VAL 150 HA -0.15 0.03 0.49 -0.75 4.13 3.75 1d7dA1 VAL 150 HB -0.55 0.12 -0.03 -0.04 2.12 1.61 1d7dA1 VAL 150 HG13 -1.45 0.02 -0.10 -0.04 0.97 -0.60 1d7dA1 VAL 150 HG23 -1.14 -0.03 -0.32 -0.04 0.95 -0.57 1d7dA1 ASP 151 H -0.12 0.63 0.21 -0.55 8.40 8.58 1d7dA1 ASP 151 HA -0.07 0.09 0.27 -0.75 4.63 4.16 1d7dA1 ASP 151 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1d7dA1 ASP 151 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.59 1d7dA1 ASP 152 H -0.14 0.14 -0.25 -0.55 8.40 7.61 1d7dA1 ASP 152 HA -0.05 0.24 0.73 -0.75 4.63 4.79 1d7dA1 ASP 152 HB2 -0.03 0.07 -0.09 -0.04 2.71 2.62 1d7dA1 ASP 152 HB3 -0.00 -0.05 0.15 -0.04 2.70 2.76 1d7dA1 PRO 153 HA -0.07 0.11 0.20 -0.51 4.44 4.17 1d7dA1 PRO 153 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 1d7dA1 PRO 153 HB3 -0.00 0.11 0.06 -0.04 2.02 2.15 1d7dA1 PRO 153 HG2 -0.08 0.03 0.03 -0.04 2.03 1.97 1d7dA1 PRO 153 HG3 -0.23 0.06 -0.00 -0.04 2.03 1.81 1d7dA1 PRO 153 HD2 -0.04 0.06 0.09 -0.04 3.68 3.74 1d7dA1 PRO 153 HD3 -0.11 0.33 -0.19 -0.04 3.65 3.64 1d7dA1 SER 154 H 0.06 0.04 -0.44 -0.55 8.46 7.57 1d7dA1 SER 154 HA 0.09 0.18 0.59 -0.75 4.49 4.60 1d7dA1 SER 154 HB2 0.03 0.01 0.07 -0.04 3.95 4.01 1d7dA1 SER 154 HB3 0.03 -0.01 0.01 -0.04 3.93 3.91 1d7dA1 ASP 155 H 0.15 0.51 -0.22 -0.55 8.40 8.28 1d7dA1 ASP 155 HA 0.07 0.21 0.83 -0.75 4.63 4.98 1d7dA1 ASP 155 HB2 0.05 -0.02 0.00 -0.04 2.71 2.70 1d7dA1 ASP 155 HB3 0.09 0.06 0.16 -0.04 2.70 2.97 1d7dA1 PRO 156 HA -0.16 0.10 0.20 -0.51 4.44 4.06 1d7dA1 PRO 156 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.16 1d7dA1 PRO 156 HB3 -0.15 0.24 0.11 -0.04 2.02 2.17 1d7dA1 PRO 156 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1d7dA1 PRO 156 HG3 -0.10 0.06 0.12 -0.04 2.03 2.07 1d7dA1 PRO 156 HD2 0.02 0.01 0.22 -0.04 3.68 3.88 1d7dA1 PRO 156 HD3 0.01 0.38 0.32 -0.04 3.65 4.31 1d7dA1 GLN 157 H 0.08 0.03 -0.43 -0.55 8.47 7.59 1d7dA1 GLN 157 HA 0.10 0.24 0.70 -0.75 4.36 4.65 1d7dA1 GLN 157 HB2 0.03 -0.04 0.01 -0.04 2.15 2.10 1d7dA1 GLN 157 HB3 0.03 -0.01 0.13 -0.04 2.02 2.12 1d7dA1 GLN 157 HG2 0.03 -0.03 -0.08 -0.04 2.40 2.27 1d7dA1 GLN 157 HG3 0.02 -0.02 0.02 -0.04 2.39 2.36 1d7dA1 GLN 157 HE21 0.05 0.04 0.04 -0.04 6.97 7.06 1d7dA1 GLN 157 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1d7dA1 SER 158 H 0.26 0.62 -0.46 -0.55 8.46 8.33 1d7dA1 SER 158 HA 0.02 -0.12 0.40 -0.75 4.49 4.04 1d7dA1 SER 158 HB2 0.12 0.27 0.16 -0.04 3.95 4.46 1d7dA1 SER 158 HB3 0.03 0.02 -0.07 -0.04 3.93 3.87 1d7dA1 THR 159 H -0.08 -0.00 0.17 -0.55 8.28 7.82 1d7dA1 THR 159 HA -0.43 0.23 0.75 -0.75 4.39 4.20 1d7dA1 THR 159 HB -0.22 0.01 0.12 -0.04 4.32 4.19 1d7dA1 THR 159 HG23 -0.13 0.02 0.05 -0.04 1.22 1.12 1d7dA1 PHE 160 H -0.62 0.32 0.17 -0.55 8.34 7.66 1d7dA1 PHE 160 HA -0.15 0.01 0.42 -0.75 4.62 4.15 1d7dA1 PHE 160 HB2 -0.19 0.04 0.03 -0.04 3.15 2.98 1d7dA1 PHE 160 HB3 -0.45 -0.01 0.01 -0.04 3.06 2.57 1d7dA1 PHE 160 HD2 -0.41 0.15 -0.48 -0.04 7.28 6.49 1d7dA1 PHE 160 HE2 -0.41 0.02 -0.19 -0.04 7.38 6.76 1d7dA1 PHE 160 HZ -0.42 -0.03 -0.16 -0.04 7.32 6.68 1d7dA1 SER 161 H 0.30 0.20 0.04 -0.55 8.46 8.45 1d7dA1 SER 161 HA 0.09 0.10 0.66 -0.75 4.49 4.58 1d7dA1 SER 161 HB2 0.18 0.04 0.00 -0.04 3.95 4.13 1d7dA1 SER 161 HB3 0.11 0.02 0.04 -0.04 3.93 4.06 1d7dA1 GLU 162 H 0.08 0.06 0.10 -0.55 8.60 8.30 1d7dA1 GLU 162 HA 0.09 -0.00 0.34 -0.75 4.29 3.96 1d7dA1 GLU 162 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 1d7dA1 GLU 162 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 1d7dA1 GLU 162 HG2 -0.26 0.34 -0.16 -0.04 2.34 2.22 1d7dA1 GLU 162 HG3 -0.53 -0.09 0.02 -0.04 2.34 1.69 1d7dA1 HIS 163 H -0.29 0.02 0.09 -0.55 8.41 7.69 1d7dA1 HIS 163 HA -0.13 0.04 0.38 -0.75 4.63 4.17 1d7dA1 HIS 163 HB2 0.05 0.12 0.18 -0.04 3.26 3.57 1d7dA1 HIS 163 HB3 -0.05 -0.06 0.05 -0.04 3.20 3.10 1d7dA1 HIS 163 HD2 0.45 0.03 -0.03 -0.04 6.97 7.37 1d7dA1 HIS 163 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.63 1d7dA1 THR 164 H -0.02 0.29 0.51 -0.55 8.28 8.52 1d7dA1 THR 164 HA 0.12 0.17 0.81 -0.75 4.39 4.75 1d7dA1 THR 164 HB 0.12 0.01 0.15 -0.04 4.32 4.55 1d7dA1 THR 164 HG23 0.03 0.00 0.09 -0.04 1.22 1.29 1d7dA1 ASP 165 H 0.21 0.39 0.19 -0.55 8.40 8.65 1d7dA1 ASP 165 HA 0.02 0.15 0.56 -0.75 4.63 4.60 1d7dA1 ASP 165 HB2 0.25 0.04 -0.29 -0.04 2.71 2.66 1d7dA1 ASP 165 HB3 0.35 -0.08 -0.09 -0.04 2.70 2.84 1d7dA1 PHE 166 H -0.58 0.35 0.23 -0.55 8.34 7.78 1d7dA1 PHE 166 HA -0.85 0.14 0.59 -0.75 4.62 3.74 1d7dA1 PHE 166 HB2 -0.76 0.13 0.22 -0.04 3.15 2.70 1d7dA1 PHE 166 HB3 -0.70 -0.01 0.08 -0.04 3.06 2.40 1d7dA1 PHE 166 HD2 -0.49 0.03 -0.27 -0.04 7.28 6.50 1d7dA1 PHE 166 HE2 0.10 0.01 -0.08 -0.04 7.38 7.38 1d7dA1 PHE 166 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1d7dA1 GLY 167 H -1.93 0.53 0.37 -0.55 8.43 6.85 1d7dA1 GLY 167 HA2 -0.71 0.12 0.68 -0.51 4.01 3.59 1d7dA1 GLY 167 HA3 -1.03 0.02 0.32 -0.51 4.01 2.81 1d7dA1 PHE 168 H 0.04 0.23 0.24 -0.55 8.34 8.30 1d7dA1 PHE 168 HA -0.12 0.29 1.12 -0.75 4.62 5.15 1d7dA1 PHE 168 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.07 1d7dA1 PHE 168 HB3 -0.06 0.06 0.08 -0.04 3.06 3.10 1d7dA1 PHE 168 HD2 -0.07 0.06 -0.01 -0.04 7.28 7.22 1d7dA1 PHE 168 HE2 0.03 0.06 -0.03 -0.04 7.38 7.39 1d7dA1 PHE 168 HZ 0.07 -0.04 -0.06 -0.04 7.32 7.24 1d7dA1 PHE 169 H -0.12 0.61 0.33 -0.55 8.34 8.61 1d7dA1 PHE 169 HA 0.12 0.10 0.38 -0.75 4.62 4.47 1d7dA1 PHE 169 HB2 0.12 0.08 0.01 -0.04 3.15 3.31 1d7dA1 PHE 169 HB3 0.18 0.14 -0.01 -0.04 3.06 3.33 1d7dA1 PHE 169 HD2 0.19 0.06 -0.42 -0.04 7.28 7.07 1d7dA1 PHE 169 HE2 0.15 0.00 -0.23 -0.04 7.38 7.26 1d7dA1 PHE 169 HZ 0.49 0.02 -0.16 -0.04 7.32 7.63 1d7dA1 GLY 170 H 0.17 0.22 0.19 -0.55 8.43 8.47 1d7dA1 GLY 170 HA2 -0.05 0.25 0.94 -0.51 4.01 4.64 1d7dA1 GLY 170 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 1d7dA1 ILE 171 H -0.16 0.72 0.35 -0.55 8.25 8.61 1d7dA1 ILE 171 HA -0.00 0.14 0.83 -0.75 4.18 4.40 1d7dA1 ILE 171 HB 0.01 0.06 -0.24 -0.04 1.89 1.68 1d7dA1 ILE 171 HG12 -0.57 -0.06 -0.51 -0.04 1.49 0.30 1d7dA1 ILE 171 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.94 1d7dA1 ILE 171 HG23 -0.80 -0.01 -0.18 -0.04 0.93 -0.10 1d7dA1 ILE 171 HD13 0.13 0.02 -0.18 -0.04 0.88 0.80 1d7dA1 ASP 172 H -0.06 0.25 0.02 -0.55 8.40 8.06 1d7dA1 ASP 172 HA -0.11 0.12 0.89 -0.75 4.63 4.78 1d7dA1 ASP 172 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1d7dA1 ASP 172 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 1d7dA1 TYR 173 H -0.17 0.53 0.21 -0.55 8.29 8.31 1d7dA1 TYR 173 HA -0.25 0.02 0.29 -0.75 4.56 3.88 1d7dA1 TYR 173 HB2 -0.16 0.22 0.04 -0.04 3.06 3.12 1d7dA1 TYR 173 HB3 -0.42 0.01 0.00 -0.04 2.98 2.54 1d7dA1 TYR 173 HD2 -0.40 0.05 -0.13 -0.04 7.15 6.63 1d7dA1 TYR 173 HE2 -0.12 -0.01 -0.12 -0.04 6.85 6.56 1d7dA1 SER 174 H 0.06 0.11 -0.41 -0.55 8.46 7.68 1d7dA1 SER 174 HA 0.18 0.18 0.39 -0.75 4.49 4.48 1d7dA1 SER 174 HB2 0.03 -0.00 0.09 -0.04 3.95 4.02 1d7dA1 SER 174 HB3 0.04 0.17 -0.13 -0.04 3.93 3.97 1d7dA1 THR 175 H 0.05 0.30 -0.49 -0.55 8.28 7.59 1d7dA1 THR 175 HA 0.10 0.22 1.01 -0.75 4.39 4.97 1d7dA1 THR 175 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 1d7dA1 THR 175 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 1d7dA1 ALA 176 H 0.04 0.54 -0.32 -0.55 8.40 8.11 1d7dA1 ALA 176 HA 0.11 0.18 0.77 -0.75 4.34 4.65 1d7dA1 ALA 176 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1d7dA1 HIS 177 H 0.20 0.14 -0.34 -0.55 8.41 7.87 1d7dA1 HIS 177 HA 0.19 0.18 0.81 -0.75 4.63 5.06 1d7dA1 HIS 177 HB2 0.03 -0.03 0.00 -0.04 3.26 3.23 1d7dA1 HIS 177 HB3 0.04 -0.04 -0.19 -0.04 3.20 2.97 1d7dA1 HIS 177 HD2 -0.00 0.09 -0.03 -0.04 6.97 6.97 1d7dA1 HIS 177 HE1 -0.08 -0.13 -0.04 -0.04 7.75 7.46 1d7dA1 SER 178 H 0.15 0.64 0.23 -0.55 8.46 8.93 1d7dA1 SER 178 HA 0.05 0.21 0.97 -0.75 4.49 4.96 1d7dA1 SER 178 HB2 0.06 0.19 -0.11 -0.04 3.95 4.05 1d7dA1 SER 178 HB3 0.07 0.04 0.05 -0.04 3.93 4.05 1d7dA1 ALA 179 H -0.01 0.25 0.14 -0.55 8.40 8.24 1d7dA1 ALA 179 HA -0.03 0.10 0.59 -0.75 4.34 4.25 1d7dA1 ALA 179 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 1d7dA1 ASN 180 H -0.18 0.08 -0.33 -0.55 8.53 7.55 1d7dA1 ASN 180 HA -0.26 0.20 0.77 -0.75 4.76 4.71 1d7dA1 ASN 180 HB2 -0.41 0.03 0.02 -0.04 2.88 2.48 1d7dA1 ASN 180 HB3 -0.67 0.01 0.08 -0.04 2.79 2.16 1d7dA1 ASN 180 HD21 -0.08 0.04 -0.05 -0.04 7.03 6.90 1d7dA1 ASN 180 HD22 -0.16 -0.03 0.03 -0.04 7.74 7.53 1d7dA1 TYR 181 H -0.15 0.48 -0.39 -0.55 8.29 7.68 1d7dA1 TYR 181 HA -0.55 0.05 0.26 -0.75 4.56 3.57 1d7dA1 TYR 181 HB2 -0.11 0.19 0.10 -0.04 3.06 3.20 1d7dA1 TYR 181 HB3 -0.11 -0.03 0.10 -0.04 2.98 2.91 1d7dA1 TYR 181 HD2 -0.01 0.03 -0.33 -0.04 7.15 6.79 1d7dA1 TYR 181 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 1d7dA1 GLN 182 H -0.03 0.19 -0.19 -0.55 8.47 7.89 1d7dA1 GLN 182 HA -0.01 0.06 0.39 -0.75 4.36 4.04 1d7dA1 GLN 182 HB2 -0.01 0.01 0.10 -0.04 2.15 2.22 1d7dA1 GLN 182 HB3 -0.06 0.04 -0.04 -0.04 2.02 1.93 1d7dA1 GLN 182 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1d7dA1 GLN 182 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 1d7dA1 GLN 182 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1d7dA1 GLN 182 HE22 0.00 0.01 -0.01 -0.04 7.69 7.66 1d7dA1 ASN 183 H -0.24 0.16 -0.31 -0.55 8.53 7.59 1d7dA1 ASN 183 HA -0.08 0.04 0.43 -0.75 4.76 4.39 1d7dA1 ASN 183 HB2 -0.27 0.13 0.08 -0.04 2.88 2.78 1d7dA1 ASN 183 HB3 -0.06 0.01 0.03 -0.04 2.79 2.73 1d7dA1 ASN 183 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.93 1d7dA1 ASN 183 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 1d7dA1 TYR 184 H -0.52 0.38 -0.23 -0.55 8.29 7.37 1d7dA1 TYR 184 HA -0.52 0.05 0.45 -0.75 4.56 3.79 1d7dA1 TYR 184 HB2 -0.68 0.15 0.05 -0.04 3.06 2.54 1d7dA1 TYR 184 HB3 -0.81 -0.05 -0.03 -0.04 2.98 2.04 1d7dA1 TYR 184 HD2 -0.71 0.02 -0.15 -0.04 7.15 6.27 1d7dA1 TYR 184 HE2 -0.37 0.09 -0.10 -0.04 6.85 6.44 1d7dA1 LEU 185 H -0.17 0.33 -0.31 -0.55 8.37 7.67 1d7dA1 LEU 185 HA -0.05 0.04 0.52 -0.75 4.35 4.10 1d7dA1 LEU 185 HB2 -0.07 0.14 0.13 -0.04 1.64 1.81 1d7dA1 LEU 185 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.53 1d7dA1 LEU 185 HG -0.37 0.06 -0.06 -0.04 1.64 1.24 1d7dA1 LEU 185 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 1d7dA1 LEU 185 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1d7dA1 ASN 186 H -0.03 0.29 -0.34 -0.55 8.53 7.90 1d7dA1 ASN 186 HA 0.01 0.11 0.47 -0.75 4.76 4.59 1d7dA1 ASN 186 HB2 -0.00 0.09 0.11 -0.04 2.88 3.03 1d7dA1 ASN 186 HB3 0.01 -0.04 0.06 -0.04 2.79 2.78 1d7dA1 ASN 186 HD21 -0.01 -0.11 -0.07 -0.04 7.03 6.80 1d7dA1 ASN 186 HD22 -0.03 0.36 0.04 -0.04 7.74 8.08