============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 7 1.040 -3.526 13.863 52.352 -99.200 -91.000 TRP6 7 1.020 -4.198 12.127 50.871 -99.200 -91.000 TYR 25 0.840 -8.704 8.974 44.700 -99.200 -91.000 PHE 29 1.000 1.014 5.924 41.307 -99.200 -91.000 TYR 32 0.840 0.349 7.838 32.827 -99.200 -91.000 TYR 33 0.840 9.745 10.056 34.814 -99.200 -91.000 TRP 34 1.040 2.230 9.702 38.847 -99.200 -91.000 TRP6 34 1.020 -0.035 10.248 38.302 -99.200 -91.000 TRP 36 1.040 4.332 16.667 44.379 -99.200 -91.000 TRP6 36 1.020 2.288 17.224 45.414 -99.200 -91.000 TRP 47 1.040 8.328 20.125 36.944 -99.200 -91.000 TRP6 47 1.020 10.622 19.520 36.722 -99.200 -91.000 HIS 53 0.900 6.163 2.068 37.563 -99.200 -91.000 TYR 59 0.840 14.021 15.700 43.168 -99.200 -91.000 PHE 78 1.000 2.365 12.559 42.632 -99.200 -91.000 TYR 93 0.840 3.962 24.297 47.637 -99.200 -91.000 TYR 94 0.840 -2.306 24.243 41.273 -99.200 -91.000 HIS 100 0.900 -0.504 10.622 24.927 -99.200 -91.000 HIS 105 0.900 8.168 14.314 31.506 -99.200 -91.000 TYR 106 0.840 1.434 17.646 26.495 -99.200 -91.000 TRP 107 1.040 2.634 18.052 34.040 -99.200 -91.000 TRP6 107 1.020 3.913 20.035 33.869 -99.200 -91.000 TYR 109 0.840 -6.308 13.119 33.378 -99.200 -91.000 TRP 110 1.040 -3.082 20.666 35.529 -99.200 -91.000 TRP6 110 1.020 -1.241 21.940 36.311 -99.200 -91.000 PHE 129 1.000 -10.244 46.883 64.968 -99.200 -91.000 PHE 147 1.000 -7.817 37.788 57.560 -99.200 -91.000 PHE 154 1.000 -14.752 40.721 54.992 -99.200 -91.000 TRP 156 1.040 -20.968 43.306 54.432 -99.200 -91.000 TRP6 156 1.020 -20.582 45.158 55.849 -99.200 -91.000 TYR 158 0.840 -30.025 45.531 54.473 -99.200 -91.000 PHE 170 1.000 -12.226 45.933 47.786 -99.200 -91.000 TYR 179 0.840 -2.309 36.153 54.722 -99.200 -91.000 HIS 196 0.900 -26.790 48.046 63.831 -99.200 -91.000 HIS 203 0.900 -9.274 32.566 60.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dn0B1 GLU 1 HA 0.08 -0.07 0.20 -0.75 4.29 3.75 1dn0B1 GLU 1 HB2 0.20 0.01 -0.07 -0.04 2.09 2.18 1dn0B1 GLU 1 HB3 0.11 -0.05 0.05 -0.04 1.99 2.06 1dn0B1 GLU 1 HG2 0.16 -0.01 0.02 -0.04 2.34 2.47 1dn0B1 GLU 1 HG3 0.12 -0.01 0.05 -0.04 2.34 2.45 1dn0B1 VAL 2 H 0.04 0.25 0.10 -0.55 8.24 8.08 1dn0B1 VAL 2 HA -0.09 0.23 0.82 -0.75 4.13 4.33 1dn0B1 VAL 2 HB -1.56 -0.07 -0.06 -0.04 2.12 0.39 1dn0B1 VAL 2 HG13 -0.17 0.02 -0.26 -0.04 0.97 0.51 1dn0B1 VAL 2 HG23 -0.25 -0.05 -0.42 -0.04 0.95 0.20 1dn0B1 GLN 3 H 0.00 0.69 0.32 -0.55 8.47 8.94 1dn0B1 GLN 3 HA 0.07 0.18 0.94 -0.75 4.36 4.80 1dn0B1 GLN 3 HB2 0.25 -0.05 0.12 -0.04 2.15 2.43 1dn0B1 GLN 3 HB3 0.16 -0.00 -0.00 -0.04 2.02 2.13 1dn0B1 GLN 3 HG2 0.11 0.04 -0.10 -0.04 2.40 2.41 1dn0B1 GLN 3 HG3 0.16 -0.04 -0.04 -0.04 2.39 2.43 1dn0B1 GLN 3 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 1dn0B1 GLN 3 HE22 0.09 -0.00 -0.20 -0.04 7.69 7.54 1dn0B1 LEU 4 H 0.05 0.29 0.14 -0.55 8.37 8.30 1dn0B1 LEU 4 HA -0.22 0.41 0.95 -0.75 4.35 4.73 1dn0B1 LEU 4 HB2 0.00 -0.13 -0.08 -0.04 1.64 1.39 1dn0B1 LEU 4 HB3 -0.08 0.01 -0.14 -0.04 1.64 1.38 1dn0B1 LEU 4 HG 0.12 0.04 -0.44 -0.04 1.64 1.31 1dn0B1 LEU 4 HD13 0.19 -0.01 -0.40 -0.04 0.93 0.67 1dn0B1 LEU 4 HD23 0.07 -0.04 -0.58 -0.04 0.89 0.29 1dn0B1 GLN 5 H -0.24 0.68 0.33 -0.55 8.47 8.68 1dn0B1 GLN 5 HA 0.10 0.08 0.90 -0.75 4.36 4.68 1dn0B1 GLN 5 HB2 0.23 -0.00 -0.04 -0.04 2.15 2.29 1dn0B1 GLN 5 HB3 0.16 -0.01 0.16 -0.04 2.02 2.29 1dn0B1 GLN 5 HG2 0.33 -0.02 -0.02 -0.04 2.40 2.65 1dn0B1 GLN 5 HG3 0.41 0.05 -0.13 -0.04 2.39 2.69 1dn0B1 GLN 5 HE21 0.14 -0.02 0.09 -0.04 6.97 7.14 1dn0B1 GLN 5 HE22 0.23 0.11 0.06 -0.04 7.69 8.05 1dn0B1 GLN 6 H 0.11 0.12 0.27 -0.55 8.47 8.42 1dn0B1 GLN 6 HA -0.22 0.34 1.22 -0.75 4.36 4.95 1dn0B1 GLN 6 HB2 0.07 0.06 -0.04 -0.04 2.15 2.20 1dn0B1 GLN 6 HB3 0.03 0.07 0.12 -0.04 2.02 2.21 1dn0B1 GLN 6 HG2 0.03 -0.08 0.02 -0.04 2.40 2.33 1dn0B1 GLN 6 HG3 0.10 0.07 0.04 -0.04 2.39 2.55 1dn0B1 GLN 6 HE21 0.25 0.32 -0.05 -0.04 6.97 7.45 1dn0B1 GLN 6 HE22 0.19 0.07 -0.13 -0.04 7.69 7.78 1dn0B1 TRP 7 H -0.29 0.52 0.41 -0.55 7.97 8.07 1dn0B1 TRP 7 HA 0.01 0.10 0.44 -0.75 4.62 4.42 1dn0B1 TRP 7 HB2 -0.01 -0.05 0.15 -0.04 3.23 3.28 1dn0B1 TRP 7 HB3 0.01 0.15 -0.05 -0.04 3.23 3.30 1dn0B1 TRP 7 HD1 -0.03 -0.01 -0.25 -0.04 7.22 6.89 1dn0B1 TRP 7 HE1 -0.03 -0.01 -0.12 -0.04 10.20 10.00 1dn0B1 TRP 7 HE3 0.01 0.04 -0.42 -0.04 7.59 7.17 1dn0B1 TRP 7 HZ2 -0.02 -0.01 -0.12 -0.04 7.44 7.25 1dn0B1 TRP 7 HZ3 0.01 0.02 -0.10 -0.04 7.13 7.02 1dn0B1 TRP 7 HH2 -0.02 0.02 -0.11 -0.04 7.19 7.05 1dn0B1 GLY 8 H 0.23 0.17 0.17 -0.55 8.43 8.46 1dn0B1 GLY 8 HA2 0.14 -0.01 0.40 -0.51 4.01 4.02 1dn0B1 GLY 8 HA3 -0.05 0.24 0.87 -0.51 4.01 4.56 1dn0B1 ALA 9 H -0.01 0.18 0.22 -0.55 8.40 8.24 1dn0B1 ALA 9 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1dn0B1 ALA 9 HB3 -0.03 0.02 0.16 -0.04 1.41 1.53 1dn0B1 GLY 10 H -0.00 0.08 0.26 -0.55 8.43 8.22 1dn0B1 GLY 10 HA2 -0.02 0.21 0.65 -0.51 4.01 4.35 1dn0B1 GLY 10 HA3 0.00 0.04 0.48 -0.51 4.01 4.02 1dn0B1 LEU 11 H -0.01 0.11 -0.15 -0.55 8.37 7.78 1dn0B1 LEU 11 HA 0.02 0.31 1.05 -0.75 4.35 4.97 1dn0B1 LEU 11 HB2 0.03 -0.02 -0.18 -0.04 1.64 1.43 1dn0B1 LEU 11 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 1dn0B1 LEU 11 HG 0.03 0.11 -0.22 -0.04 1.64 1.52 1dn0B1 LEU 11 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 1dn0B1 LEU 11 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 1dn0B1 LEU 12 H 0.01 0.56 0.35 -0.55 8.37 8.74 1dn0B1 LEU 12 HA -0.01 0.13 0.82 -0.75 4.35 4.53 1dn0B1 LEU 12 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.36 1dn0B1 LEU 12 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.51 1dn0B1 LEU 12 HG -0.04 -0.08 -0.74 -0.04 1.64 0.73 1dn0B1 LEU 12 HD13 -0.09 -0.01 -0.31 -0.04 0.93 0.48 1dn0B1 LEU 12 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.80 1dn0B1 LYS 13 H -0.01 0.12 0.15 -0.55 8.42 8.12 1dn0B1 LYS 13 HA -0.00 0.50 0.99 -0.75 4.32 5.06 1dn0B1 LYS 13 HB2 -0.01 -0.11 0.08 -0.04 1.87 1.80 1dn0B1 LYS 13 HB3 -0.01 0.04 0.08 -0.04 1.79 1.87 1dn0B1 LYS 13 HG2 0.00 0.41 0.04 -0.04 1.46 1.87 1dn0B1 LYS 13 HG3 0.00 -0.16 -0.13 -0.04 1.46 1.13 1dn0B1 LYS 13 HD2 -0.00 -0.12 -0.00 -0.04 1.69 1.53 1dn0B1 LYS 13 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1dn0B1 LYS 13 HE2 0.00 -0.10 -0.08 -0.04 2.99 2.78 1dn0B1 LYS 13 HE3 0.00 0.46 -0.25 -0.04 2.99 3.17 1dn0B1 PRO 14 HA -0.01 0.11 0.23 -0.51 4.44 4.27 1dn0B1 PRO 14 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1dn0B1 PRO 14 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1dn0B1 PRO 14 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1dn0B1 PRO 14 HG3 -0.00 -0.04 -0.16 -0.04 2.03 1.79 1dn0B1 PRO 14 HD2 -0.01 0.14 0.07 -0.04 3.68 3.85 1dn0B1 PRO 14 HD3 -0.00 0.28 -0.32 -0.04 3.65 3.57 1dn0B1 SER 15 H -0.01 0.67 0.16 -0.55 8.46 8.73 1dn0B1 SER 15 HA -0.02 -0.02 0.33 -0.75 4.49 4.03 1dn0B1 SER 15 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 1dn0B1 SER 15 HB3 -0.01 -0.03 -0.20 -0.04 3.93 3.64 1dn0B1 GLU 16 H -0.02 0.44 -0.33 -0.55 8.60 8.14 1dn0B1 GLU 16 HA -0.03 0.09 0.55 -0.75 4.29 4.15 1dn0B1 GLU 16 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 1dn0B1 GLU 16 HB3 -0.03 -0.06 0.16 -0.04 1.99 2.02 1dn0B1 GLU 16 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1dn0B1 GLU 16 HG3 -0.02 0.26 -0.06 -0.04 2.34 2.48 1dn0B1 THR 17 H -0.05 0.15 0.14 -0.55 8.28 7.98 1dn0B1 THR 17 HA -0.07 0.36 1.22 -0.75 4.39 5.15 1dn0B1 THR 17 HB -0.07 0.02 -0.10 -0.04 4.32 4.12 1dn0B1 THR 17 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.07 1dn0B1 LEU 18 H -0.12 0.58 0.17 -0.55 8.37 8.46 1dn0B1 LEU 18 HA -0.16 0.06 0.51 -0.75 4.35 4.01 1dn0B1 LEU 18 HB2 -0.21 0.03 -0.05 -0.04 1.64 1.36 1dn0B1 LEU 18 HB3 -0.19 0.09 0.14 -0.04 1.64 1.64 1dn0B1 LEU 18 HG -0.42 -0.08 -0.20 -0.04 1.64 0.89 1dn0B1 LEU 18 HD13 -0.45 0.05 -0.44 -0.04 0.93 0.05 1dn0B1 LEU 18 HD23 -0.84 0.01 -0.14 -0.04 0.89 -0.12 1dn0B1 SER 19 H -0.18 0.22 0.17 -0.55 8.46 8.12 1dn0B1 SER 19 HA -0.24 0.35 1.09 -0.75 4.49 4.93 1dn0B1 SER 19 HB2 -0.11 0.04 -0.16 -0.04 3.95 3.68 1dn0B1 SER 19 HB3 -0.10 -0.09 0.18 -0.04 3.93 3.88 1dn0B1 LEU 20 H -0.46 0.63 0.34 -0.55 8.37 8.33 1dn0B1 LEU 20 HA -0.29 0.23 1.07 -0.75 4.35 4.60 1dn0B1 LEU 20 HB2 -1.03 -0.08 -0.02 -0.04 1.64 0.48 1dn0B1 LEU 20 HB3 -0.41 0.04 0.01 -0.04 1.64 1.24 1dn0B1 LEU 20 HG -0.50 -0.08 -0.35 -0.04 1.64 0.67 1dn0B1 LEU 20 HD13 -0.40 -0.00 -0.15 -0.04 0.93 0.34 1dn0B1 LEU 20 HD23 -0.17 0.03 -0.19 -0.04 0.89 0.51 1dn0B1 THR 21 H -0.50 0.61 0.41 -0.55 8.28 8.24 1dn0B1 THR 21 HA -0.30 0.21 1.11 -0.75 4.39 4.65 1dn0B1 THR 21 HB -1.57 -0.03 -0.01 -0.04 4.32 2.68 1dn0B1 THR 21 HG23 -0.58 0.01 -0.15 -0.04 1.22 0.46 1dn0B1 CYS 22 H -0.49 0.65 0.39 -0.55 8.50 8.49 1dn0B1 CYS 22 HA -0.49 0.25 0.98 -0.75 4.58 4.56 1dn0B1 CYS 22 HB2 -0.73 -0.03 -0.17 -0.04 2.97 2.00 1dn0B1 CYS 22 HB3 -1.51 -0.00 0.04 -0.04 2.97 1.46 1dn0B1 ALA 23 H -0.34 0.66 0.36 -0.55 8.40 8.53 1dn0B1 ALA 23 HA -0.29 0.23 1.00 -0.75 4.34 4.53 1dn0B1 ALA 23 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 1dn0B1 VAL 24 H -0.38 0.60 0.37 -0.55 8.24 8.28 1dn0B1 VAL 24 HA -0.37 0.26 1.03 -0.75 4.13 4.29 1dn0B1 VAL 24 HB -0.26 0.03 0.15 -0.04 2.12 2.00 1dn0B1 VAL 24 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 1dn0B1 VAL 24 HG23 -0.86 -0.02 -0.18 -0.04 0.95 -0.16 1dn0B1 TYR 25 H -0.18 0.75 0.33 -0.55 8.29 8.64 1dn0B1 TYR 25 HA -0.02 0.10 0.89 -0.75 4.56 4.78 1dn0B1 TYR 25 HB2 0.00 -0.06 0.20 -0.04 3.06 3.16 1dn0B1 TYR 25 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1dn0B1 TYR 25 HD2 0.01 0.06 -0.12 -0.04 7.15 7.06 1dn0B1 TYR 25 HE2 0.05 0.00 -0.09 -0.04 6.85 6.77 1dn0B1 GLY 26 H 0.10 0.11 0.07 -0.55 8.43 8.17 1dn0B1 GLY 26 HA2 0.05 -0.06 0.41 -0.51 4.01 3.91 1dn0B1 GLY 26 HA3 0.03 0.29 0.94 -0.51 4.01 4.77 1dn0B1 GLY 27 H 0.05 0.06 0.15 -0.55 8.43 8.14 1dn0B1 GLY 27 HA2 0.08 -0.03 0.33 -0.51 4.01 3.88 1dn0B1 GLY 27 HA3 0.06 0.11 0.32 -0.51 4.01 3.99 1dn0B1 SER 28 H 0.21 0.12 0.17 -0.55 8.46 8.41 1dn0B1 SER 28 HA 0.15 0.19 0.90 -0.75 4.49 4.97 1dn0B1 SER 28 HB2 0.09 0.03 0.08 -0.04 3.95 4.10 1dn0B1 SER 28 HB3 0.15 0.06 0.11 -0.04 3.93 4.21 1dn0B1 PHE 29 H 0.28 0.10 0.18 -0.55 8.34 8.35 1dn0B1 PHE 29 HA 0.40 0.24 0.60 -0.75 4.62 5.11 1dn0B1 PHE 29 HB2 0.01 0.10 0.08 -0.04 3.15 3.30 1dn0B1 PHE 29 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 1dn0B1 PHE 29 HD2 -0.20 0.02 -0.03 -0.04 7.28 7.03 1dn0B1 PHE 29 HE2 -0.56 -0.01 -0.19 -0.04 7.38 6.58 1dn0B1 PHE 29 HZ -0.23 0.08 -0.34 -0.04 7.32 6.78 1dn0B1 SER 30 H 0.10 -0.03 -0.11 -0.55 8.46 7.88 1dn0B1 SER 30 HA -0.23 0.10 0.58 -0.75 4.49 4.19 1dn0B1 SER 30 HB2 -0.18 0.02 0.06 -0.04 3.95 3.82 1dn0B1 SER 30 HB3 -0.58 -0.00 0.07 -0.04 3.93 3.38 1dn0B1 ASP 31 H 0.20 0.02 0.19 -0.55 8.40 8.26 1dn0B1 ASP 31 HA -0.03 -0.07 0.43 -0.75 4.63 4.20 1dn0B1 ASP 31 HB2 -0.38 0.19 -0.07 -0.04 2.71 2.42 1dn0B1 ASP 31 HB3 -0.20 0.02 0.01 -0.04 2.70 2.50 1dn0B1 TYR 32 H -0.34 0.42 -0.37 -0.55 8.29 7.45 1dn0B1 TYR 32 HA -0.35 0.06 0.42 -0.75 4.56 3.94 1dn0B1 TYR 32 HB2 -1.07 -0.01 -0.13 -0.04 3.06 1.81 1dn0B1 TYR 32 HB3 -0.91 0.08 -0.10 -0.04 2.98 2.01 1dn0B1 TYR 32 HD2 -0.23 0.03 -0.29 -0.04 7.15 6.62 1dn0B1 TYR 32 HE2 -0.06 0.00 -0.20 -0.04 6.85 6.56 1dn0B1 TYR 33 H -0.21 0.19 0.15 -0.55 8.29 7.86 1dn0B1 TYR 33 HA -0.18 0.18 0.76 -0.75 4.56 4.56 1dn0B1 TYR 33 HB2 -0.37 0.00 0.12 -0.04 3.06 2.77 1dn0B1 TYR 33 HB3 -0.01 -0.03 -0.11 -0.04 2.98 2.79 1dn0B1 TYR 33 HD2 -0.02 0.02 -0.18 -0.04 7.15 6.94 1dn0B1 TYR 33 HE2 0.02 0.08 -0.14 -0.04 6.85 6.77 1dn0B1 TRP 34 H -0.18 0.63 0.23 -0.55 7.97 8.11 1dn0B1 TRP 34 HA -0.35 0.20 0.71 -0.75 4.62 4.42 1dn0B1 TRP 34 HB2 -1.13 -0.01 0.15 -0.04 3.23 2.20 1dn0B1 TRP 34 HB3 -2.53 -0.01 -0.06 -0.04 3.23 0.59 1dn0B1 TRP 34 HD1 -0.61 0.04 -0.01 -0.04 7.22 6.60 1dn0B1 TRP 34 HE1 -0.86 0.22 -0.01 -0.04 10.20 9.50 1dn0B1 TRP 34 HE3 -0.21 0.02 -0.22 -0.04 7.59 7.14 1dn0B1 TRP 34 HZ2 -0.14 0.07 -0.04 -0.04 7.44 7.30 1dn0B1 TRP 34 HZ3 -0.12 -0.04 -0.26 -0.04 7.13 6.66 1dn0B1 TRP 34 HH2 -0.22 0.04 -0.16 -0.04 7.19 6.81 1dn0B1 SER 35 H -0.13 0.83 0.36 -0.55 8.46 8.97 1dn0B1 SER 35 HA 0.15 0.29 1.29 -0.75 4.49 5.46 1dn0B1 SER 35 HB2 -0.40 -0.02 -0.04 -0.04 3.95 3.45 1dn0B1 SER 35 HB3 0.03 0.01 -0.06 -0.04 3.93 3.87 1dn0B1 TRP 36 H 0.12 0.50 0.37 -0.55 7.97 8.41 1dn0B1 TRP 36 HA 0.06 0.33 0.92 -0.75 4.62 5.17 1dn0B1 TRP 36 HB2 0.01 -0.08 0.06 -0.04 3.23 3.17 1dn0B1 TRP 36 HB3 0.06 0.02 -0.06 -0.04 3.23 3.21 1dn0B1 TRP 36 HD1 0.23 0.00 -0.26 -0.04 7.22 7.15 1dn0B1 TRP 36 HE1 0.03 -0.03 -0.47 -0.04 10.20 9.70 1dn0B1 TRP 36 HE3 0.08 0.08 -0.21 -0.04 7.59 7.49 1dn0B1 TRP 36 HZ2 -0.67 0.09 -0.24 -0.04 7.44 6.58 1dn0B1 TRP 36 HZ3 -0.07 0.00 -0.36 -0.04 7.13 6.67 1dn0B1 TRP 36 HH2 -0.37 0.07 -0.41 -0.04 7.19 6.45 1dn0B1 ILE 37 H 0.27 0.62 0.35 -0.55 8.25 8.93 1dn0B1 ILE 37 HA 0.10 0.08 0.97 -0.75 4.18 4.57 1dn0B1 ILE 37 HB 0.12 0.00 -0.07 -0.04 1.89 1.91 1dn0B1 ILE 37 HG12 0.07 -0.03 -0.09 -0.04 1.49 1.39 1dn0B1 ILE 37 HG13 -0.20 -0.11 -0.88 -0.04 1.21 -0.01 1dn0B1 ILE 37 HG23 0.26 0.02 -0.19 -0.04 0.93 0.98 1dn0B1 ILE 37 HD13 -1.37 0.01 -0.24 -0.04 0.88 -0.76 1dn0B1 ARG 38 H 0.06 0.58 0.37 -0.55 8.46 8.92 1dn0B1 ARG 38 HA -0.07 0.35 1.17 -0.75 4.34 5.04 1dn0B1 ARG 38 HB2 -0.96 0.01 -0.08 -0.04 1.90 0.83 1dn0B1 ARG 38 HB3 -0.64 -0.08 -0.25 -0.04 1.80 0.79 1dn0B1 ARG 38 HG2 -0.11 -0.05 -0.05 -0.04 1.67 1.42 1dn0B1 ARG 38 HG3 -0.19 0.05 -0.34 -0.04 1.67 1.14 1dn0B1 ARG 38 HD2 -0.37 0.11 -0.18 -0.04 3.22 2.73 1dn0B1 ARG 38 HD3 -0.21 -0.06 -0.17 -0.04 3.22 2.73 1dn0B1 GLN 39 H -0.16 0.29 0.10 -0.55 8.47 8.15 1dn0B1 GLN 39 HA 0.03 0.28 0.76 -0.75 4.36 4.68 1dn0B1 GLN 39 HB2 0.16 -0.03 -0.33 -0.04 2.15 1.91 1dn0B1 GLN 39 HB3 0.16 -0.05 0.01 -0.04 2.02 2.09 1dn0B1 GLN 39 HG2 0.07 -0.08 -0.25 -0.04 2.40 2.10 1dn0B1 GLN 39 HG3 0.07 0.26 -0.24 -0.04 2.39 2.43 1dn0B1 GLN 39 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.82 1dn0B1 GLN 39 HE22 0.05 0.34 0.08 -0.04 7.69 8.12 1dn0B1 PRO 40 HA 0.02 0.23 0.63 -0.51 4.44 4.81 1dn0B1 PRO 40 HB2 0.03 -0.08 0.05 -0.04 2.28 2.23 1dn0B1 PRO 40 HB3 0.03 0.13 0.14 -0.04 2.02 2.27 1dn0B1 PRO 40 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 1dn0B1 PRO 40 HG3 -0.01 0.13 0.02 -0.04 2.03 2.14 1dn0B1 PRO 40 HD2 0.03 0.20 0.14 -0.04 3.68 4.00 1dn0B1 PRO 40 HD3 -0.01 0.08 0.00 -0.04 3.65 3.68 1dn0B1 PRO 41 HA 0.05 -0.01 0.44 -0.51 4.44 4.41 1dn0B1 PRO 41 HB2 0.07 0.01 0.08 -0.04 2.28 2.40 1dn0B1 PRO 41 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 1dn0B1 PRO 41 HG2 0.09 0.00 0.02 -0.04 2.03 2.10 1dn0B1 PRO 41 HG3 0.06 0.02 0.05 -0.04 2.03 2.11 1dn0B1 PRO 41 HD2 0.06 0.13 0.18 -0.04 3.68 4.00 1dn0B1 PRO 41 HD3 0.05 0.17 0.15 -0.04 3.65 3.98 1dn0B1 GLY 42 H 0.05 0.10 0.19 -0.55 8.43 8.22 1dn0B1 GLY 42 HA2 0.04 -0.03 0.38 -0.51 4.01 3.89 1dn0B1 GLY 42 HA3 0.04 0.05 0.35 -0.51 4.01 3.95 1dn0B1 LYS 43 H 0.04 0.69 -0.35 -0.55 8.42 8.24 1dn0B1 LYS 43 HA 0.03 0.14 0.96 -0.75 4.32 4.69 1dn0B1 LYS 43 HB2 0.04 0.13 0.04 -0.04 1.87 2.03 1dn0B1 LYS 43 HB3 0.04 -0.17 0.18 -0.04 1.79 1.79 1dn0B1 LYS 43 HG2 0.04 0.08 -0.34 -0.04 1.46 1.19 1dn0B1 LYS 43 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.38 1dn0B1 LYS 43 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 1dn0B1 LYS 43 HD3 0.03 0.04 -0.14 -0.04 1.68 1.57 1dn0B1 LYS 43 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.90 1dn0B1 LYS 43 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1dn0B1 GLY 44 H 0.04 0.05 0.13 -0.55 8.43 8.11 1dn0B1 GLY 44 HA2 0.05 0.14 0.60 -0.51 4.01 4.28 1dn0B1 GLY 44 HA3 0.05 -0.02 0.34 -0.51 4.01 3.87 1dn0B1 LEU 45 H 0.08 0.05 0.16 -0.55 8.37 8.11 1dn0B1 LEU 45 HA 0.11 0.37 0.79 -0.75 4.35 4.86 1dn0B1 LEU 45 HB2 0.16 -0.07 0.06 -0.04 1.64 1.75 1dn0B1 LEU 45 HB3 0.19 0.01 -0.03 -0.04 1.64 1.78 1dn0B1 LEU 45 HG 0.08 -0.01 -0.10 -0.04 1.64 1.57 1dn0B1 LEU 45 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1dn0B1 LEU 45 HD23 0.11 0.02 -0.16 -0.04 0.89 0.81 1dn0B1 GLU 46 H 0.12 0.67 0.38 -0.55 8.60 9.22 1dn0B1 GLU 46 HA 0.18 0.11 0.85 -0.75 4.29 4.67 1dn0B1 GLU 46 HB2 0.08 0.05 -0.05 -0.04 2.09 2.12 1dn0B1 GLU 46 HB3 0.05 -0.03 0.05 -0.04 1.99 2.03 1dn0B1 GLU 46 HG2 0.12 0.11 -0.32 -0.04 2.34 2.21 1dn0B1 GLU 46 HG3 0.13 -0.03 0.04 -0.04 2.34 2.44 1dn0B1 TRP 47 H 0.40 0.15 0.15 -0.55 7.97 8.12 1dn0B1 TRP 47 HA 0.05 0.10 0.82 -0.75 4.62 4.83 1dn0B1 TRP 47 HB2 0.20 0.02 0.04 -0.04 3.23 3.44 1dn0B1 TRP 47 HB3 0.17 -0.04 0.14 -0.04 3.23 3.46 1dn0B1 TRP 47 HD1 -0.16 -0.00 -0.06 -0.04 7.22 6.95 1dn0B1 TRP 47 HE1 0.23 0.04 -0.17 -0.04 10.20 10.26 1dn0B1 TRP 47 HE3 0.13 -0.04 -0.11 -0.04 7.59 7.53 1dn0B1 TRP 47 HZ2 0.10 0.01 -0.22 -0.04 7.44 7.28 1dn0B1 TRP 47 HZ3 0.08 -0.01 -0.30 -0.04 7.13 6.86 1dn0B1 TRP 47 HH2 0.03 -0.05 -0.40 -0.04 7.19 6.72 1dn0B1 ILE 48 H -0.31 0.57 0.42 -0.55 8.25 8.38 1dn0B1 ILE 48 HA -0.20 0.08 0.76 -0.75 4.18 4.06 1dn0B1 ILE 48 HB -0.01 0.07 0.02 -0.04 1.89 1.92 1dn0B1 ILE 48 HG12 -0.00 0.00 -0.18 -0.04 1.49 1.27 1dn0B1 ILE 48 HG13 -0.00 0.00 -0.18 -0.04 1.21 0.99 1dn0B1 ILE 48 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1dn0B1 ILE 48 HD13 0.12 -0.01 -0.29 -0.04 0.88 0.66 1dn0B1 GLY 49 H -0.70 0.39 0.35 -0.55 8.43 7.93 1dn0B1 GLY 49 HA2 -1.17 0.15 0.51 -0.51 4.01 2.99 1dn0B1 GLY 49 HA3 -0.21 -0.00 0.51 -0.51 4.01 3.81 1dn0B1 GLU 50 H -0.04 0.37 0.37 -0.55 8.60 8.75 1dn0B1 GLU 50 HA 0.22 0.40 0.82 -0.75 4.29 4.97 1dn0B1 GLU 50 HB2 0.33 -0.02 -0.29 -0.04 2.09 2.07 1dn0B1 GLU 50 HB3 0.63 -0.00 -0.31 -0.04 1.99 2.26 1dn0B1 GLU 50 HG2 0.32 -0.07 0.01 -0.04 2.34 2.56 1dn0B1 GLU 50 HG3 0.28 -0.00 -0.29 -0.04 2.34 2.29 1dn0B1 ILE 51 H 0.15 0.44 0.27 -0.55 8.25 8.57 1dn0B1 ILE 51 HA 0.19 0.39 0.76 -0.75 4.18 4.76 1dn0B1 ILE 51 HB 0.15 -0.01 -0.38 -0.04 1.89 1.61 1dn0B1 ILE 51 HG12 0.07 0.08 -0.15 -0.04 1.49 1.44 1dn0B1 ILE 51 HG13 0.08 0.07 -0.43 -0.04 1.21 0.89 1dn0B1 ILE 51 HG23 0.12 0.01 -0.22 -0.04 0.93 0.81 1dn0B1 ILE 51 HD13 0.14 0.02 -0.27 -0.04 0.88 0.73 1dn0B1 ASN 52 H -0.09 0.31 0.18 -0.55 8.53 8.38 1dn0B1 ASN 52 HA -0.23 0.51 1.03 -0.75 4.76 5.32 1dn0B1 ASN 52 HB2 -0.50 -0.03 0.07 -0.04 2.88 2.38 1dn0B1 ASN 52 HB3 -1.64 0.10 -0.05 -0.04 2.79 1.16 1dn0B1 ASN 52 HD21 -0.19 -0.03 0.01 -0.04 7.03 6.77 1dn0B1 ASN 52 HD22 -0.57 0.16 0.01 -0.04 7.74 7.30 1dn0B1 HIS 53 H 0.07 0.14 0.15 -0.55 8.41 8.22 1dn0B1 HIS 53 HA 0.02 0.16 0.28 -0.75 4.63 4.33 1dn0B1 HIS 53 HB2 0.12 0.00 0.10 -0.04 3.26 3.45 1dn0B1 HIS 53 HB3 -0.07 0.15 0.10 -0.04 3.20 3.35 1dn0B1 HIS 53 HD2 0.04 0.03 -0.10 -0.04 6.97 6.90 1dn0B1 HIS 53 HE1 -0.08 0.08 0.06 -0.04 7.75 7.77 1dn0B1 SER 54 H -0.48 0.03 -0.32 -0.55 8.46 7.16 1dn0B1 SER 54 HA -0.21 0.15 0.55 -0.75 4.49 4.22 1dn0B1 SER 54 HB2 -0.20 -0.06 -0.02 -0.04 3.95 3.62 1dn0B1 SER 54 HB3 -0.15 0.06 0.13 -0.04 3.93 3.92 1dn0B1 GLY 55 H -0.07 0.44 -0.36 -0.55 8.43 7.89 1dn0B1 GLY 55 HA2 0.04 0.04 0.26 -0.51 4.01 3.85 1dn0B1 GLY 55 HA3 0.02 0.20 0.70 -0.51 4.01 4.42 1dn0B1 SER 56 H -0.04 -0.06 -0.20 -0.55 8.46 7.62 1dn0B1 SER 56 HA 0.06 0.10 0.50 -0.75 4.49 4.40 1dn0B1 SER 56 HB2 0.10 -0.11 0.10 -0.04 3.95 3.99 1dn0B1 SER 56 HB3 0.19 0.10 -0.05 -0.04 3.93 4.13 1dn0B1 THR 57 H 0.04 0.15 0.29 -0.55 8.28 8.22 1dn0B1 THR 57 HA 0.04 0.35 1.10 -0.75 4.39 5.12 1dn0B1 THR 57 HB -0.72 -0.02 0.09 -0.04 4.32 3.63 1dn0B1 THR 57 HG23 0.06 0.08 -0.03 -0.04 1.22 1.29 1dn0B1 ASN 58 H -0.14 0.48 0.28 -0.55 8.53 8.60 1dn0B1 ASN 58 HA -0.03 0.14 0.76 -0.75 4.76 4.88 1dn0B1 ASN 58 HB2 0.19 -0.03 0.06 -0.04 2.88 3.06 1dn0B1 ASN 58 HB3 0.28 0.03 -0.07 -0.04 2.79 2.99 1dn0B1 ASN 58 HD21 -0.35 -0.00 -0.13 -0.04 7.03 6.50 1dn0B1 ASN 58 HD22 -0.40 -0.01 -0.15 -0.04 7.74 7.14 1dn0B1 TYR 59 H 0.10 0.19 0.11 -0.55 8.29 8.14 1dn0B1 TYR 59 HA -0.26 0.21 1.16 -0.75 4.56 4.91 1dn0B1 TYR 59 HB2 0.01 -0.04 0.00 -0.04 3.06 2.99 1dn0B1 TYR 59 HB3 -0.06 0.08 -0.01 -0.04 2.98 2.94 1dn0B1 TYR 59 HD2 -0.05 0.04 -0.03 -0.04 7.15 7.07 1dn0B1 TYR 59 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1dn0B1 ASN 60 H -0.23 0.68 0.27 -0.55 8.53 8.71 1dn0B1 ASN 60 HA 0.33 0.11 0.55 -0.75 4.76 4.99 1dn0B1 ASN 60 HB2 0.00 0.19 0.14 -0.04 2.88 3.18 1dn0B1 ASN 60 HB3 -0.01 -0.07 0.28 -0.04 2.79 2.96 1dn0B1 ASN 60 HD21 0.21 -0.06 0.07 -0.04 7.03 7.22 1dn0B1 ASN 60 HD22 0.29 0.50 0.19 -0.04 7.74 8.68 1dn0B1 PRO 61 HA 0.06 0.01 0.44 -0.51 4.44 4.44 1dn0B1 PRO 61 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 1dn0B1 PRO 61 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 1dn0B1 PRO 61 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 1dn0B1 PRO 61 HG3 0.09 0.05 0.10 -0.04 2.03 2.23 1dn0B1 PRO 61 HD2 0.19 0.07 0.28 -0.04 3.68 4.17 1dn0B1 PRO 61 HD3 0.17 0.24 0.30 -0.04 3.65 4.32 1dn0B1 SER 62 H 0.08 0.09 -0.47 -0.55 8.46 7.62 1dn0B1 SER 62 HA 0.04 0.10 0.45 -0.75 4.49 4.33 1dn0B1 SER 62 HB2 0.05 0.03 0.09 -0.04 3.95 4.07 1dn0B1 SER 62 HB3 0.07 -0.02 0.07 -0.04 3.93 4.01 1dn0B1 LEU 63 H 0.01 0.33 -0.28 -0.55 8.37 7.88 1dn0B1 LEU 63 HA -0.02 0.22 0.92 -0.75 4.35 4.72 1dn0B1 LEU 63 HB2 -0.05 0.09 0.01 -0.04 1.64 1.66 1dn0B1 LEU 63 HB3 -0.06 -0.05 -0.02 -0.04 1.64 1.48 1dn0B1 LEU 63 HG 0.01 -0.09 -0.53 -0.04 1.64 0.98 1dn0B1 LEU 63 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.79 1dn0B1 LEU 63 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1dn0B1 LYS 64 H -0.02 0.20 0.04 -0.55 8.42 8.08 1dn0B1 LYS 64 HA -0.27 0.05 0.31 -0.75 4.32 3.66 1dn0B1 LYS 64 HB2 0.02 -0.01 0.06 -0.04 1.87 1.89 1dn0B1 LYS 64 HB3 -0.02 0.00 0.05 -0.04 1.79 1.78 1dn0B1 LYS 64 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.34 1dn0B1 LYS 64 HG3 -0.09 0.01 0.03 -0.04 1.46 1.36 1dn0B1 LYS 64 HD2 0.12 0.02 -0.09 -0.04 1.69 1.71 1dn0B1 LYS 64 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1dn0B1 LYS 64 HE2 0.17 0.03 -0.00 -0.04 2.99 3.15 1dn0B1 LYS 64 HE3 0.29 -0.07 0.01 -0.04 2.99 3.18 1dn0B1 SER 65 H -0.05 0.10 -0.26 -0.55 8.46 7.70 1dn0B1 SER 65 HA -0.05 0.02 0.41 -0.75 4.49 4.11 1dn0B1 SER 65 HB2 -0.03 0.05 -0.07 -0.04 3.95 3.85 1dn0B1 SER 65 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 1dn0B1 ARG 66 H -0.08 0.46 -0.11 -0.55 8.46 8.18 1dn0B1 ARG 66 HA -0.07 0.13 0.76 -0.75 4.34 4.40 1dn0B1 ARG 66 HB2 -0.06 0.03 -0.00 -0.04 1.90 1.83 1dn0B1 ARG 66 HB3 -0.06 -0.02 0.07 -0.04 1.80 1.76 1dn0B1 ARG 66 HG2 -0.03 0.02 -0.12 -0.04 1.67 1.50 1dn0B1 ARG 66 HG3 -0.04 -0.14 -0.14 -0.04 1.67 1.31 1dn0B1 ARG 66 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1dn0B1 ARG 66 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1dn0B1 VAL 67 H -0.20 0.26 -0.09 -0.55 8.24 7.66 1dn0B1 VAL 67 HA -0.15 0.35 1.20 -0.75 4.13 4.78 1dn0B1 VAL 67 HB -0.28 -0.05 -0.13 -0.04 2.12 1.62 1dn0B1 VAL 67 HG13 -0.22 -0.03 -0.36 -0.04 0.97 0.32 1dn0B1 VAL 67 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.69 1dn0B1 THR 68 H -0.12 0.61 0.29 -0.55 8.28 8.52 1dn0B1 THR 68 HA -0.06 0.13 0.74 -0.75 4.39 4.45 1dn0B1 THR 68 HB -0.05 -0.06 0.10 -0.04 4.32 4.27 1dn0B1 THR 68 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 1dn0B1 ILE 69 H 0.38 0.21 0.12 -0.55 8.25 8.41 1dn0B1 ILE 69 HA 0.12 0.33 1.17 -0.75 4.18 5.04 1dn0B1 ILE 69 HB 0.30 -0.03 0.01 -0.04 1.89 2.13 1dn0B1 ILE 69 HG12 0.15 0.03 -0.10 -0.04 1.49 1.53 1dn0B1 ILE 69 HG13 0.30 -0.12 -0.36 -0.04 1.21 0.99 1dn0B1 ILE 69 HG23 0.44 0.03 -0.20 -0.04 0.93 1.16 1dn0B1 ILE 69 HD13 0.30 0.00 -0.23 -0.04 0.88 0.91 1dn0B1 SER 70 H 0.18 0.55 0.32 -0.55 8.46 8.96 1dn0B1 SER 70 HA 0.15 0.21 0.87 -0.75 4.49 4.96 1dn0B1 SER 70 HB2 0.09 -0.01 0.10 -0.04 3.95 4.09 1dn0B1 SER 70 HB3 0.08 0.03 -0.34 -0.04 3.93 3.66 1dn0B1 VAL 71 H 0.12 0.23 0.20 -0.55 8.24 8.25 1dn0B1 VAL 71 HA 0.24 0.26 1.30 -0.75 4.13 5.19 1dn0B1 VAL 71 HB 0.20 -0.09 -0.24 -0.04 2.12 1.95 1dn0B1 VAL 71 HG13 0.28 0.03 -0.12 -0.04 0.97 1.13 1dn0B1 VAL 71 HG23 0.11 0.01 -0.06 -0.04 0.95 0.98 1dn0B1 ASP 72 H 0.15 0.75 0.23 -0.55 8.40 8.98 1dn0B1 ASP 72 HA 0.07 0.14 0.87 -0.75 4.63 4.95 1dn0B1 ASP 72 HB2 0.04 0.09 -0.18 -0.04 2.71 2.62 1dn0B1 ASP 72 HB3 0.00 -0.00 0.11 -0.04 2.70 2.76 1dn0B1 THR 73 H 0.10 0.27 0.12 -0.55 8.28 8.21 1dn0B1 THR 73 HA 0.01 0.10 0.45 -0.75 4.39 4.19 1dn0B1 THR 73 HB 0.14 0.01 0.12 -0.04 4.32 4.55 1dn0B1 THR 73 HG23 0.31 0.02 0.07 -0.04 1.22 1.57 1dn0B1 SER 74 H 0.01 0.07 -0.21 -0.55 8.46 7.78 1dn0B1 SER 74 HA -0.01 0.16 0.57 -0.75 4.49 4.45 1dn0B1 SER 74 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 1dn0B1 SER 74 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1dn0B1 LYS 75 H -0.11 0.20 -0.36 -0.55 8.42 7.59 1dn0B1 LYS 75 HA -0.05 0.21 0.78 -0.75 4.32 4.51 1dn0B1 LYS 75 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 1dn0B1 LYS 75 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 1dn0B1 LYS 75 HG2 0.00 0.10 -0.14 -0.04 1.46 1.39 1dn0B1 LYS 75 HG3 -0.01 -0.17 -0.45 -0.04 1.46 0.80 1dn0B1 LYS 75 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.54 1dn0B1 LYS 75 HD3 0.06 0.02 -0.08 -0.04 1.68 1.65 1dn0B1 LYS 75 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 1dn0B1 LYS 75 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.92 1dn0B1 ASN 76 H -0.33 0.01 -0.01 -0.55 8.53 7.66 1dn0B1 ASN 76 HA -1.65 -0.03 0.39 -0.75 4.76 2.71 1dn0B1 ASN 76 HB2 -0.29 0.16 -0.13 -0.04 2.88 2.59 1dn0B1 ASN 76 HB3 -0.61 0.02 0.26 -0.04 2.79 2.41 1dn0B1 ASN 76 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.91 1dn0B1 ASN 76 HD22 -0.07 0.08 -0.00 -0.04 7.74 7.71 1dn0B1 GLN 77 H -0.34 0.35 0.12 -0.55 8.47 8.05 1dn0B1 GLN 77 HA -0.21 0.30 1.09 -0.75 4.36 4.78 1dn0B1 GLN 77 HB2 -0.09 -0.11 -0.14 -0.04 2.15 1.78 1dn0B1 GLN 77 HB3 -0.22 0.15 0.04 -0.04 2.02 1.95 1dn0B1 GLN 77 HG2 -0.10 0.26 -0.43 -0.04 2.40 2.09 1dn0B1 GLN 77 HG3 -0.10 -0.23 -0.41 -0.04 2.39 1.62 1dn0B1 GLN 77 HE21 0.51 -0.04 -0.09 -0.04 6.97 7.30 1dn0B1 GLN 77 HE22 0.25 0.10 -0.08 -0.04 7.69 7.92 1dn0B1 PHE 78 H -0.20 0.64 0.42 -0.55 8.34 8.65 1dn0B1 PHE 78 HA 0.08 0.11 0.83 -0.75 4.62 4.89 1dn0B1 PHE 78 HB2 0.19 0.13 0.15 -0.04 3.15 3.59 1dn0B1 PHE 78 HB3 0.09 -0.03 -0.11 -0.04 3.06 2.97 1dn0B1 PHE 78 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 1dn0B1 PHE 78 HE2 -0.68 0.02 -0.33 -0.04 7.38 6.34 1dn0B1 PHE 78 HZ -0.34 -0.04 -0.09 -0.04 7.32 6.81 1dn0B1 SER 79 H 0.31 0.60 0.36 -0.55 8.46 9.18 1dn0B1 SER 79 HA -0.01 0.15 1.03 -0.75 4.49 4.92 1dn0B1 SER 79 HB2 -0.14 0.13 0.03 -0.04 3.95 3.92 1dn0B1 SER 79 HB3 -0.11 -0.04 -0.13 -0.04 3.93 3.60 1dn0B1 LEU 80 H -0.61 0.62 0.34 -0.55 8.37 8.17 1dn0B1 LEU 80 HA -0.29 0.23 1.15 -0.75 4.35 4.68 1dn0B1 LEU 80 HB2 -1.96 -0.01 -0.15 -0.04 1.64 -0.52 1dn0B1 LEU 80 HB3 -1.63 -0.04 0.02 -0.04 1.64 -0.05 1dn0B1 LEU 80 HG -0.42 0.07 -0.56 -0.04 1.64 0.68 1dn0B1 LEU 80 HD13 -0.16 -0.00 -0.18 -0.04 0.93 0.55 1dn0B1 LEU 80 HD23 -0.47 -0.01 -0.21 -0.04 0.89 0.16 1dn0B1 LYS 81 H -0.17 0.67 0.35 -0.55 8.42 8.71 1dn0B1 LYS 81 HA -0.22 0.45 1.03 -0.75 4.32 4.83 1dn0B1 LYS 81 HB2 -0.10 0.03 0.09 -0.04 1.87 1.85 1dn0B1 LYS 81 HB3 -0.10 -0.03 -0.01 -0.04 1.79 1.60 1dn0B1 LYS 81 HG2 -0.11 0.05 -0.03 -0.04 1.46 1.33 1dn0B1 LYS 81 HG3 -0.14 0.01 -0.01 -0.04 1.46 1.28 1dn0B1 LYS 81 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 1dn0B1 LYS 81 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.48 1dn0B1 LYS 81 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.76 1dn0B1 LYS 81 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.79 1dn0B1 LEU 82 H -0.18 0.53 0.18 -0.55 8.37 8.35 1dn0B1 LEU 82 HA -0.11 0.32 0.93 -0.75 4.35 4.74 1dn0B1 LEU 82 HB2 -0.11 -0.03 -0.15 -0.04 1.64 1.31 1dn0B1 LEU 82 HB3 -0.15 -0.09 0.10 -0.04 1.64 1.46 1dn0B1 LEU 82 HG -0.05 0.08 -0.28 -0.04 1.64 1.35 1dn0B1 LEU 82 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 1dn0B1 LEU 82 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1dn0B1 SER 83 H -0.08 0.60 0.19 -0.55 8.46 8.62 1dn0B1 SER 83 HA -0.06 0.05 0.63 -0.75 4.49 4.35 1dn0B1 SER 83 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.92 1dn0B1 SER 83 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.86 1dn0B1 SER 84 H -0.04 0.16 0.05 -0.55 8.46 8.08 1dn0B1 SER 84 HA -0.02 0.05 0.36 -0.75 4.49 4.12 1dn0B1 SER 84 HB2 -0.03 0.08 -0.18 -0.04 3.95 3.79 1dn0B1 SER 84 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.99 1dn0B1 VAL 85 H -0.03 0.53 -0.14 -0.55 8.24 8.05 1dn0B1 VAL 85 HA -0.01 0.11 0.23 -0.75 4.13 3.71 1dn0B1 VAL 85 HB -0.01 0.00 -0.11 -0.04 2.12 1.96 1dn0B1 VAL 85 HG13 -0.05 0.04 -0.12 -0.04 0.97 0.80 1dn0B1 VAL 85 HG23 -0.03 0.08 -0.21 -0.04 0.95 0.76 1dn0B1 THR 86 H 0.01 0.20 0.19 -0.55 8.28 8.13 1dn0B1 THR 86 HA -0.00 0.17 0.62 -0.75 4.39 4.43 1dn0B1 THR 86 HB 0.00 -0.06 0.22 -0.04 4.32 4.44 1dn0B1 THR 86 HG23 -0.00 0.07 -0.10 -0.04 1.22 1.15 1dn0B1 ALA 87 H 0.00 0.18 0.14 -0.55 8.40 8.18 1dn0B1 ALA 87 HA 0.02 0.27 0.49 -0.75 4.34 4.37 1dn0B1 ALA 87 HB3 0.00 0.01 0.16 -0.04 1.41 1.53 1dn0B1 ALA 88 H 0.02 -0.01 -0.39 -0.55 8.40 7.47 1dn0B1 ALA 88 HA 0.03 0.11 0.35 -0.75 4.34 4.07 1dn0B1 ALA 88 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1dn0B1 ASP 89 H 0.04 0.47 -0.37 -0.55 8.40 7.99 1dn0B1 ASP 89 HA 0.08 0.17 0.58 -0.75 4.63 4.71 1dn0B1 ASP 89 HB2 0.06 0.00 -0.02 -0.04 2.71 2.71 1dn0B1 ASP 89 HB3 0.15 -0.01 0.05 -0.04 2.70 2.85 1dn0B1 THR 90 H 0.06 0.41 -0.33 -0.55 8.28 7.87 1dn0B1 THR 90 HA 0.12 0.18 0.63 -0.75 4.39 4.56 1dn0B1 THR 90 HB 0.07 0.13 0.24 -0.04 4.32 4.71 1dn0B1 THR 90 HG23 0.11 -0.01 -0.08 -0.04 1.22 1.20 1dn0B1 ALA 91 H 0.19 0.65 0.45 -0.55 8.40 9.14 1dn0B1 ALA 91 HA 0.03 0.05 0.49 -0.75 4.34 4.15 1dn0B1 ALA 91 HB3 -0.18 0.01 -0.38 -0.04 1.41 0.83 1dn0B1 VAL 92 H -0.05 0.71 0.22 -0.55 8.24 8.57 1dn0B1 VAL 92 HA 0.01 0.12 0.71 -0.75 4.13 4.22 1dn0B1 VAL 92 HB -0.08 0.04 0.15 -0.04 2.12 2.19 1dn0B1 VAL 92 HG13 -0.46 -0.02 -0.22 -0.04 0.97 0.23 1dn0B1 VAL 92 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1dn0B1 TYR 93 H 0.19 0.73 0.29 -0.55 8.29 8.96 1dn0B1 TYR 93 HA 0.05 0.27 1.15 -0.75 4.56 5.27 1dn0B1 TYR 93 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 1dn0B1 TYR 93 HB3 0.19 -0.02 -0.05 -0.04 2.98 3.06 1dn0B1 TYR 93 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.96 1dn0B1 TYR 93 HE2 -0.04 0.06 -0.08 -0.04 6.85 6.74 1dn0B1 TYR 94 H 0.34 0.77 0.37 -0.55 8.29 9.22 1dn0B1 TYR 94 HA 0.20 0.08 1.02 -0.75 4.56 5.09 1dn0B1 TYR 94 HB2 0.25 -0.05 -0.06 -0.04 3.06 3.16 1dn0B1 TYR 94 HB3 0.30 0.12 -0.09 -0.04 2.98 3.27 1dn0B1 TYR 94 HD2 0.24 0.04 -0.28 -0.04 7.15 7.11 1dn0B1 TYR 94 HE2 0.07 0.10 -0.20 -0.04 6.85 6.78 1dn0B1 CYS 95 H -0.06 0.03 0.17 -0.55 8.50 8.09 1dn0B1 CYS 95 HA -0.85 0.35 1.09 -0.75 4.58 4.42 1dn0B1 CYS 95 HB2 -0.31 0.06 -0.01 -0.04 2.97 2.68 1dn0B1 CYS 95 HB3 -1.98 0.01 -0.02 -0.04 2.97 0.93 1dn0B1 ALA 96 H -0.27 0.63 0.30 -0.55 8.40 8.51 1dn0B1 ALA 96 HA -0.38 0.15 0.66 -0.75 4.34 4.01 1dn0B1 ALA 96 HB3 -1.50 0.00 -0.16 -0.04 1.41 -0.29 1dn0B1 ARG 97 H -0.22 0.63 0.24 -0.55 8.46 8.55 1dn0B1 ARG 97 HA -0.43 0.25 0.95 -0.75 4.34 4.35 1dn0B1 ARG 97 HB2 -0.21 -0.07 -0.23 -0.04 1.90 1.36 1dn0B1 ARG 97 HB3 -0.13 -0.07 -0.03 -0.04 1.80 1.52 1dn0B1 ARG 97 HG2 -1.54 0.02 -0.03 -0.04 1.67 0.07 1dn0B1 ARG 97 HG3 -2.07 -0.04 -0.13 -0.04 1.67 -0.61 1dn0B1 ARG 97 HD2 -0.28 -0.19 -0.28 -0.04 3.22 2.44 1dn0B1 ARG 97 HD3 -1.02 0.38 -0.06 -0.04 3.22 2.48 1dn0B1 PRO 98 HA -0.46 0.23 0.84 -0.51 4.44 4.54 1dn0B1 PRO 98 HB2 -0.32 0.05 -0.01 -0.04 2.28 1.97 1dn0B1 PRO 98 HB3 -0.59 0.16 0.26 -0.04 2.02 1.82 1dn0B1 PRO 98 HG2 -0.48 -0.03 0.11 -0.04 2.03 1.60 1dn0B1 PRO 98 HG3 -0.44 -0.00 -0.01 -0.04 2.03 1.54 1dn0B1 PRO 98 HD2 -0.48 -0.01 0.16 -0.04 3.68 3.31 1dn0B1 PRO 98 HD3 -0.24 0.27 0.26 -0.04 3.65 3.89 1dn0B1 PRO 99 HA -0.23 0.11 0.46 -0.51 4.44 4.27 1dn0B1 PRO 99 HB2 -0.90 0.01 -0.03 -0.04 2.28 1.32 1dn0B1 PRO 99 HB3 -0.34 0.02 0.09 -0.04 2.02 1.76 1dn0B1 PRO 99 HG2 -0.69 -0.03 0.15 -0.04 2.03 1.41 1dn0B1 PRO 99 HG3 -0.47 0.03 0.05 -0.04 2.03 1.59 1dn0B1 PRO 99 HD2 -0.87 0.41 0.35 -0.04 3.68 3.53 1dn0B1 PRO 99 HD3 -0.42 -0.04 0.18 -0.04 3.65 3.33 1dn0B1 HIS 100 H -0.31 0.18 -0.04 -0.55 8.41 7.70 1dn0B1 HIS 100 HA 0.08 0.21 0.84 -0.75 4.63 5.00 1dn0B1 HIS 100 HB2 -0.06 -0.04 -0.18 -0.04 3.26 2.95 1dn0B1 HIS 100 HB3 -0.04 -0.04 -0.03 -0.04 3.20 3.05 1dn0B1 HIS 100 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 1dn0B1 HIS 100 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 1dn0B1 ASP 101 H -0.10 0.14 0.07 -0.55 8.40 7.96 1dn0B1 ASP 101 HA -0.26 0.13 0.34 -0.75 4.63 4.09 1dn0B1 ASP 101 HB2 -0.33 0.04 -0.13 -0.04 2.71 2.25 1dn0B1 ASP 101 HB3 -0.86 0.07 -0.01 -0.04 2.70 1.85 1dn0B1 THR 102 H -0.03 0.02 -0.30 -0.55 8.28 7.42 1dn0B1 THR 102 HA 0.00 0.32 1.01 -0.75 4.39 4.96 1dn0B1 THR 102 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1dn0B1 THR 102 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 1dn0B1 SER 103 H -0.00 0.37 -0.29 -0.55 8.46 7.99 1dn0B1 SER 103 HA 0.03 0.16 0.59 -0.75 4.49 4.52 1dn0B1 SER 103 HB2 0.15 -0.09 -0.14 -0.04 3.95 3.83 1dn0B1 SER 103 HB3 0.11 -0.03 0.18 -0.04 3.93 4.14 1dn0B1 GLY 104 H 0.13 0.07 0.12 -0.55 8.43 8.20 1dn0B1 GLY 104 HA2 0.01 0.09 0.47 -0.51 4.01 4.06 1dn0B1 GLY 104 HA3 0.13 0.02 0.30 -0.51 4.01 3.95 1dn0B1 HIS 105 H -0.10 0.12 0.08 -0.55 8.41 7.97 1dn0B1 HIS 105 HA -0.52 0.27 0.95 -0.75 4.63 4.57 1dn0B1 HIS 105 HB2 -0.41 -0.05 0.18 -0.04 3.26 2.94 1dn0B1 HIS 105 HB3 -0.42 0.03 0.06 -0.04 3.20 2.82 1dn0B1 HIS 105 HD2 -0.19 0.09 -0.25 -0.04 6.97 6.58 1dn0B1 HIS 105 HE1 -0.61 -0.03 -0.05 -0.04 7.75 7.02 1dn0B1 TYR 106 H -0.90 0.44 -0.13 -0.55 8.29 7.16 1dn0B1 TYR 106 HA -1.15 0.13 0.57 -0.75 4.56 3.36 1dn0B1 TYR 106 HB2 -0.23 0.02 0.03 -0.04 3.06 2.83 1dn0B1 TYR 106 HB3 -0.34 -0.00 -0.07 -0.04 2.98 2.53 1dn0B1 TYR 106 HD2 -0.17 -0.03 -0.24 -0.04 7.15 6.67 1dn0B1 TYR 106 HE2 -0.10 -0.06 -0.01 -0.04 6.85 6.64 1dn0B1 TRP 107 H 0.18 0.19 0.04 -0.55 7.97 7.83 1dn0B1 TRP 107 HA -0.28 0.20 1.11 -0.75 4.62 4.89 1dn0B1 TRP 107 HB2 -0.36 -0.01 -0.04 -0.04 3.23 2.78 1dn0B1 TRP 107 HB3 -0.62 0.13 -0.11 -0.04 3.23 2.59 1dn0B1 TRP 107 HD1 -0.39 -0.06 -0.68 -0.04 7.22 6.04 1dn0B1 TRP 107 HE1 -0.14 0.06 -0.24 -0.04 10.20 9.83 1dn0B1 TRP 107 HE3 0.24 -0.00 -0.06 -0.04 7.59 7.72 1dn0B1 TRP 107 HZ2 -0.25 -0.01 -0.15 -0.04 7.44 6.99 1dn0B1 TRP 107 HZ3 0.15 -0.02 -0.07 -0.04 7.13 7.15 1dn0B1 TRP 107 HH2 -0.20 -0.04 -0.07 -0.04 7.19 6.85 1dn0B1 ASN 108 H -0.12 0.22 0.24 -0.55 8.53 8.33 1dn0B1 ASN 108 HA 0.15 0.15 0.76 -0.75 4.76 5.06 1dn0B1 ASN 108 HB2 -0.20 0.01 0.09 -0.04 2.88 2.74 1dn0B1 ASN 108 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.65 1dn0B1 ASN 108 HD21 -0.41 0.04 -0.05 -0.04 7.03 6.57 1dn0B1 ASN 108 HD22 -0.40 -0.02 -0.03 -0.04 7.74 7.25 1dn0B1 TYR 109 H -0.05 0.27 0.12 -0.55 8.29 8.08 1dn0B1 TYR 109 HA 0.16 0.23 0.95 -0.75 4.56 5.14 1dn0B1 TYR 109 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 1dn0B1 TYR 109 HB3 0.04 0.04 -0.15 -0.04 2.98 2.87 1dn0B1 TYR 109 HD2 -0.05 0.07 -0.04 -0.04 7.15 7.09 1dn0B1 TYR 109 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.81 1dn0B1 TRP 110 H 0.40 0.31 0.19 -0.55 7.97 8.32 1dn0B1 TRP 110 HA 0.05 0.17 1.02 -0.75 4.62 5.11 1dn0B1 TRP 110 HB2 0.02 -0.02 0.01 -0.04 3.23 3.20 1dn0B1 TRP 110 HB3 -0.03 0.16 -0.00 -0.04 3.23 3.31 1dn0B1 TRP 110 HD1 0.03 0.03 -0.57 -0.04 7.22 6.67 1dn0B1 TRP 110 HE1 0.13 0.38 -0.13 -0.04 10.20 10.53 1dn0B1 TRP 110 HE3 -0.40 0.05 -0.10 -0.04 7.59 7.09 1dn0B1 TRP 110 HZ2 0.29 -0.05 -0.07 -0.04 7.44 7.57 1dn0B1 TRP 110 HZ3 -0.33 -0.03 -0.18 -0.04 7.13 6.56 1dn0B1 TRP 110 HH2 -0.12 -0.05 -0.13 -0.04 7.19 6.85 1dn0B1 GLY 111 H 0.17 0.54 0.26 -0.55 8.43 8.85 1dn0B1 GLY 111 HA2 0.13 0.30 0.68 -0.51 4.01 4.61 1dn0B1 GLY 111 HA3 0.11 -0.14 0.35 -0.51 4.01 3.82 1dn0B1 GLN 112 H 0.16 0.11 0.26 -0.55 8.47 8.46 1dn0B1 GLN 112 HA 0.21 0.12 0.43 -0.75 4.36 4.37 1dn0B1 GLN 112 HB2 0.12 0.00 0.17 -0.04 2.15 2.40 1dn0B1 GLN 112 HB3 0.13 -0.01 0.21 -0.04 2.02 2.30 1dn0B1 GLN 112 HG2 0.11 0.31 -0.08 -0.04 2.40 2.70 1dn0B1 GLN 112 HG3 0.10 -0.01 0.06 -0.04 2.39 2.50 1dn0B1 GLN 112 HE21 0.16 0.17 0.24 -0.04 6.97 7.51 1dn0B1 GLN 112 HE22 0.12 0.06 0.09 -0.04 7.69 7.92 1dn0B1 GLY 113 H 0.18 -0.14 -0.17 -0.55 8.43 7.76 1dn0B1 GLY 113 HA2 -0.17 0.20 0.36 -0.51 4.01 3.89 1dn0B1 GLY 113 HA3 -0.15 0.22 0.82 -0.51 4.01 4.39 1dn0B1 THR 114 H -0.05 0.54 0.22 -0.55 8.28 8.44 1dn0B1 THR 114 HA 0.03 0.18 0.87 -0.75 4.39 4.72 1dn0B1 THR 114 HB 0.06 -0.05 0.07 -0.04 4.32 4.36 1dn0B1 THR 114 HG23 0.02 0.04 -0.22 -0.04 1.22 1.02 1dn0B1 LEU 115 H 0.02 0.15 0.11 -0.55 8.37 8.10 1dn0B1 LEU 115 HA 0.06 0.15 0.86 -0.75 4.35 4.66 1dn0B1 LEU 115 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 1dn0B1 LEU 115 HB3 0.02 -0.03 0.14 -0.04 1.64 1.72 1dn0B1 LEU 115 HG 0.05 0.09 -0.40 -0.04 1.64 1.34 1dn0B1 LEU 115 HD13 0.05 0.02 -0.18 -0.04 0.93 0.77 1dn0B1 LEU 115 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1dn0B1 VAL 116 H 0.15 0.79 0.42 -0.55 8.24 9.05 1dn0B1 VAL 116 HA -0.00 0.21 0.91 -0.75 4.13 4.50 1dn0B1 VAL 116 HB -0.04 0.02 0.10 -0.04 2.12 2.16 1dn0B1 VAL 116 HG13 -0.14 -0.02 -0.27 -0.04 0.97 0.51 1dn0B1 VAL 116 HG23 -0.20 0.03 -0.27 -0.04 0.95 0.47 1dn0B1 THR 117 H 0.03 0.81 0.30 -0.55 8.28 8.87 1dn0B1 THR 117 HA 0.09 0.07 0.92 -0.75 4.39 4.72 1dn0B1 THR 117 HB 0.08 0.01 0.16 -0.04 4.32 4.53 1dn0B1 THR 117 HG23 0.19 -0.02 -0.12 -0.04 1.22 1.24 1dn0B1 VAL 118 H 0.06 0.20 0.09 -0.55 8.24 8.04 1dn0B1 VAL 118 HA 0.02 0.23 0.80 -0.75 4.13 4.43 1dn0B1 VAL 118 HB 0.03 -0.00 -0.07 -0.04 2.12 2.04 1dn0B1 VAL 118 HG13 0.00 -0.05 -0.68 -0.04 0.97 0.21 1dn0B1 VAL 118 HG23 0.01 0.00 -0.39 -0.04 0.95 0.53 1dn0B1 SER 119 H 0.02 0.74 0.25 -0.55 8.46 8.93 1dn0B1 SER 119 HA -0.00 0.06 0.87 -0.75 4.49 4.66 1dn0B1 SER 119 HB2 -0.00 0.01 0.01 -0.04 3.95 3.92 1dn0B1 SER 119 HB3 0.04 -0.00 -0.06 -0.04 3.93 3.86 1dn0B1 SER 120 H -0.02 0.09 0.18 -0.55 8.46 8.17 1dn0B1 SER 120 HA -0.00 0.11 0.62 -0.75 4.49 4.46 1dn0B1 SER 120 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1dn0B1 SER 120 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1dn0B1 GLY 121 H -0.01 -0.05 -0.20 -0.55 8.43 7.62 1dn0B1 GLY 121 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 1dn0B1 GLY 121 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 1dn0B1 SER 122 H 0.01 0.19 0.12 -0.55 8.46 8.23 1dn0B1 SER 122 HA 0.02 0.15 0.77 -0.75 4.49 4.68 1dn0B1 SER 122 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1dn0B1 SER 122 HB3 0.02 0.06 -0.00 -0.04 3.93 3.96 1dn0B1 ALA 123 H 0.04 0.06 0.04 -0.55 8.40 8.00 1dn0B1 ALA 123 HA 0.10 0.04 0.22 -0.75 4.34 3.95 1dn0B1 ALA 123 HB3 0.08 -0.01 0.07 -0.04 1.41 1.50 1dn0B1 SER 124 H 0.10 0.34 0.42 -0.55 8.46 8.78 1dn0B1 SER 124 HA 0.03 0.08 0.76 -0.75 4.49 4.60 1dn0B1 SER 124 HB2 -0.01 0.13 0.15 -0.04 3.95 4.19 1dn0B1 SER 124 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 1dn0B1 ALA 125 H -0.03 0.11 0.14 -0.55 8.40 8.08 1dn0B1 ALA 125 HA -0.38 -0.02 0.42 -0.75 4.34 3.60 1dn0B1 ALA 125 HB3 -0.05 0.06 -0.08 -0.04 1.41 1.29 1dn0B1 PRO 126 HA 0.03 0.33 0.41 -0.51 4.44 4.69 1dn0B1 PRO 126 HB2 -0.12 -0.04 -0.13 -0.04 2.28 1.96 1dn0B1 PRO 126 HB3 -0.34 -0.03 -0.10 -0.04 2.02 1.51 1dn0B1 PRO 126 HG2 -0.26 -0.01 -0.10 -0.04 2.03 1.62 1dn0B1 PRO 126 HG3 -0.49 -0.01 -0.11 -0.04 2.03 1.38 1dn0B1 PRO 126 HD2 -0.23 0.19 0.12 -0.04 3.68 3.72 1dn0B1 PRO 126 HD3 -0.64 0.08 0.09 -0.04 3.65 3.14 1dn0B1 THR 127 H 0.00 0.55 0.26 -0.55 8.28 8.55 1dn0B1 THR 127 HA -0.17 0.13 0.81 -0.75 4.39 4.40 1dn0B1 THR 127 HB -0.08 0.04 0.03 -0.04 4.32 4.26 1dn0B1 THR 127 HG23 0.03 0.01 0.00 -0.04 1.22 1.23 1dn0B1 LEU 128 H -0.32 0.16 0.08 -0.55 8.37 7.74 1dn0B1 LEU 128 HA -0.18 0.34 1.01 -0.75 4.35 4.77 1dn0B1 LEU 128 HB2 -0.20 0.01 -0.03 -0.04 1.64 1.38 1dn0B1 LEU 128 HB3 -0.12 -0.00 -0.20 -0.04 1.64 1.28 1dn0B1 LEU 128 HG -0.18 0.02 -0.31 -0.04 1.64 1.13 1dn0B1 LEU 128 HD13 -0.18 -0.01 -0.40 -0.04 0.93 0.29 1dn0B1 LEU 128 HD23 -0.09 0.01 -0.27 -0.04 0.89 0.50 1dn0B1 PHE 129 H 0.08 0.61 0.35 -0.55 8.34 8.83 1dn0B1 PHE 129 HA 0.03 0.20 0.91 -0.75 4.62 5.01 1dn0B1 PHE 129 HB2 0.05 -0.06 0.05 -0.04 3.15 3.15 1dn0B1 PHE 129 HB3 0.04 0.07 0.05 -0.04 3.06 3.18 1dn0B1 PHE 129 HD2 0.03 0.01 -0.04 -0.04 7.28 7.25 1dn0B1 PHE 129 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 1dn0B1 PHE 129 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 1dn0B1 PRO 130 HA 0.15 0.15 0.62 -0.51 4.44 4.85 1dn0B1 PRO 130 HB2 0.11 0.01 0.09 -0.04 2.28 2.45 1dn0B1 PRO 130 HB3 0.10 0.15 0.17 -0.04 2.02 2.39 1dn0B1 PRO 130 HG2 0.12 -0.01 0.16 -0.04 2.03 2.26 1dn0B1 PRO 130 HG3 0.11 0.06 0.15 -0.04 2.03 2.31 1dn0B1 PRO 130 HD2 0.30 0.08 0.28 -0.04 3.68 4.30 1dn0B1 PRO 130 HD3 0.15 0.18 0.20 -0.04 3.65 4.13 1dn0B1 LEU 131 H 0.16 0.80 0.28 -0.55 8.37 9.06 1dn0B1 LEU 131 HA 0.07 0.21 0.97 -0.75 4.35 4.84 1dn0B1 LEU 131 HB2 0.09 -0.20 0.17 -0.04 1.64 1.66 1dn0B1 LEU 131 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 1dn0B1 LEU 131 HG 0.12 0.00 -0.48 -0.04 1.64 1.24 1dn0B1 LEU 131 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1dn0B1 LEU 131 HD23 0.06 0.05 -0.15 -0.04 0.89 0.81 1dn0B1 VAL 132 H 0.05 0.23 0.00 -0.55 8.24 7.97 1dn0B1 VAL 132 HA 0.05 0.11 0.85 -0.75 4.13 4.39 1dn0B1 VAL 132 HB 0.04 0.07 0.01 -0.04 2.12 2.20 1dn0B1 VAL 132 HG13 0.07 0.04 -0.03 -0.04 0.97 1.01 1dn0B1 VAL 132 HG23 0.04 -0.01 0.08 -0.04 0.95 1.02 1dn0B1 SER 133 H 0.02 0.16 0.21 -0.55 8.46 8.30 1dn0B1 SER 133 HA 0.01 0.11 0.40 -0.75 4.49 4.25 1dn0B1 SER 133 HB2 0.00 0.26 0.23 -0.04 3.95 4.40 1dn0B1 SER 133 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 1dn0B1 CYS 134 H 0.00 0.12 0.09 -0.55 8.50 8.16 1dn0B1 CYS 134 HA 0.01 0.07 0.19 -0.75 4.58 4.09 1dn0B1 CYS 134 HB2 0.01 0.10 -0.40 -0.04 2.97 2.63 1dn0B1 CYS 134 HB3 0.00 -0.03 0.05 -0.04 2.97 2.95 1dn0B1 THR 141 HA -0.00 -0.02 0.15 -0.75 4.39 3.76 1dn0B1 THR 141 HB -0.00 -0.00 0.16 -0.04 4.32 4.44 1dn0B1 THR 141 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 1dn0B1 SER 142 H -0.00 0.17 0.09 -0.55 8.46 8.18 1dn0B1 SER 142 HA -0.00 -0.07 0.33 -0.75 4.49 3.99 1dn0B1 SER 142 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 1dn0B1 SER 142 HB3 -0.00 -0.02 -0.18 -0.04 3.93 3.69 1dn0B1 SER 143 H -0.00 0.35 -0.42 -0.55 8.46 7.85 1dn0B1 SER 143 HA -0.01 -0.09 0.31 -0.75 4.49 3.95 1dn0B1 SER 143 HB2 -0.02 0.01 -0.27 -0.04 3.95 3.63 1dn0B1 SER 143 HB3 -0.01 0.13 -0.05 -0.04 3.93 3.97 1dn0B1 VAL 144 H -0.01 1.10 0.26 -0.55 8.24 9.03 1dn0B1 VAL 144 HA -0.01 0.10 0.78 -0.75 4.13 4.25 1dn0B1 VAL 144 HB 0.00 0.02 0.08 -0.04 2.12 2.18 1dn0B1 VAL 144 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1dn0B1 VAL 144 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1dn0B1 ALA 145 H -0.02 0.14 0.16 -0.55 8.40 8.13 1dn0B1 ALA 145 HA -0.07 0.26 1.06 -0.75 4.34 4.83 1dn0B1 ALA 145 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1dn0B1 VAL 146 H -0.15 0.68 0.41 -0.55 8.24 8.62 1dn0B1 VAL 146 HA -0.01 0.20 0.93 -0.75 4.13 4.51 1dn0B1 VAL 146 HB -0.16 -0.04 0.07 -0.04 2.12 1.94 1dn0B1 VAL 146 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1dn0B1 VAL 146 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 1dn0B1 GLY 147 H 0.09 0.65 0.38 -0.55 8.43 9.01 1dn0B1 GLY 147 HA2 0.11 0.31 1.38 -0.51 4.01 5.29 1dn0B1 GLY 147 HA3 0.08 -0.02 0.37 -0.51 4.01 3.93 1dn0B1 CYS 148 H 0.30 0.71 0.44 -0.55 8.50 9.40 1dn0B1 CYS 148 HA 0.20 0.22 0.96 -0.75 4.58 5.21 1dn0B1 CYS 148 HB2 0.11 -0.03 -0.16 -0.04 2.97 2.86 1dn0B1 CYS 148 HB3 0.24 -0.04 0.05 -0.04 2.97 3.18 1dn0B1 LEU 149 H 0.19 0.77 0.31 -0.55 8.37 9.10 1dn0B1 LEU 149 HA 0.22 0.20 1.10 -0.75 4.35 5.12 1dn0B1 LEU 149 HB2 0.15 -0.04 -0.10 -0.04 1.64 1.60 1dn0B1 LEU 149 HB3 0.25 0.03 0.12 -0.04 1.64 2.00 1dn0B1 LEU 149 HG 0.11 -0.03 -0.10 -0.04 1.64 1.58 1dn0B1 LEU 149 HD13 0.25 -0.01 -0.19 -0.04 0.93 0.94 1dn0B1 LEU 149 HD23 0.16 0.01 -0.11 -0.04 0.89 0.90 1dn0B1 ALA 150 H 0.37 0.80 0.39 -0.55 8.40 9.41 1dn0B1 ALA 150 HA 0.11 0.23 0.93 -0.75 4.34 4.86 1dn0B1 ALA 150 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.42 1dn0B1 GLN 151 H 0.15 0.65 0.32 -0.55 8.47 9.04 1dn0B1 GLN 151 HA 0.19 0.20 1.19 -0.75 4.36 5.19 1dn0B1 GLN 151 HB2 0.26 0.01 -0.16 -0.04 2.15 2.22 1dn0B1 GLN 151 HB3 0.20 0.02 -0.08 -0.04 2.02 2.12 1dn0B1 GLN 151 HG2 0.09 -0.01 -0.00 -0.04 2.40 2.44 1dn0B1 GLN 151 HG3 0.08 -0.01 0.12 -0.04 2.39 2.54 1dn0B1 GLN 151 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 1dn0B1 GLN 151 HE22 0.14 0.01 -0.08 -0.04 7.69 7.72 1dn0B1 ASP 152 H 0.02 0.14 0.13 -0.55 8.40 8.13 1dn0B1 ASP 152 HA -0.01 -0.01 0.31 -0.75 4.63 4.16 1dn0B1 ASP 152 HB2 0.05 -0.07 -0.05 -0.04 2.71 2.60 1dn0B1 ASP 152 HB3 0.05 0.12 0.03 -0.04 2.70 2.86 1dn0B1 PHE 153 H -0.10 0.37 -0.12 -0.55 8.34 7.94 1dn0B1 PHE 153 HA -0.12 0.40 0.80 -0.75 4.62 4.95 1dn0B1 PHE 153 HB2 -0.47 0.07 -0.09 -0.04 3.15 2.62 1dn0B1 PHE 153 HB3 -0.21 -0.03 -0.30 -0.04 3.06 2.48 1dn0B1 PHE 153 HD2 0.04 0.06 -0.41 -0.04 7.28 6.93 1dn0B1 PHE 153 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.17 1dn0B1 PHE 153 HZ 0.11 -0.00 -0.28 -0.04 7.32 7.10 1dn0B1 LEU 154 H 0.14 0.65 0.27 -0.55 8.37 8.88 1dn0B1 LEU 154 HA 0.36 -0.09 0.45 -0.75 4.35 4.32 1dn0B1 LEU 154 HB2 0.14 0.06 -0.22 -0.04 1.64 1.58 1dn0B1 LEU 154 HB3 0.12 0.05 -0.12 -0.04 1.64 1.64 1dn0B1 LEU 154 HG 0.15 -0.01 -0.25 -0.04 1.64 1.49 1dn0B1 LEU 154 HD13 0.23 -0.00 -0.02 -0.04 0.93 1.09 1dn0B1 LEU 154 HD23 0.06 0.01 -0.43 -0.04 0.89 0.49 1dn0B1 PRO 155 HA 0.22 0.09 0.30 -0.51 4.44 4.54 1dn0B1 PRO 155 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1dn0B1 PRO 155 HB3 0.08 0.05 0.02 -0.04 2.02 2.13 1dn0B1 PRO 155 HG2 -0.01 0.02 -0.25 -0.04 2.03 1.75 1dn0B1 PRO 155 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.01 1dn0B1 PRO 155 HD2 0.07 0.09 0.25 -0.04 3.68 4.04 1dn0B1 PRO 155 HD3 0.09 0.07 0.21 -0.04 3.65 3.98 1dn0B1 ASP 156 H -0.16 0.17 0.00 -0.55 8.40 7.87 1dn0B1 ASP 156 HA 0.02 0.10 0.32 -0.75 4.63 4.31 1dn0B1 ASP 156 HB2 -2.03 -0.00 0.03 -0.04 2.71 0.66 1dn0B1 ASP 156 HB3 -0.44 0.02 0.17 -0.04 2.70 2.41 1dn0B1 SER 157 H 0.19 0.44 0.05 -0.55 8.46 8.60 1dn0B1 SER 157 HA -0.02 0.14 0.73 -0.75 4.49 4.59 1dn0B1 SER 157 HB2 -0.06 0.02 -0.21 -0.04 3.95 3.66 1dn0B1 SER 157 HB3 -0.17 -0.00 0.03 -0.04 3.93 3.74 1dn0B1 ILE 158 H 0.00 0.19 0.07 -0.55 8.25 7.96 1dn0B1 ILE 158 HA -0.19 0.46 1.09 -0.75 4.18 4.79 1dn0B1 ILE 158 HB -0.50 -0.06 -0.17 -0.04 1.89 1.11 1dn0B1 ILE 158 HG12 -0.68 -0.04 -0.17 -0.04 1.49 0.56 1dn0B1 ILE 158 HG13 -0.52 0.18 0.07 -0.04 1.21 0.89 1dn0B1 ILE 158 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1dn0B1 ILE 158 HD13 -1.07 -0.01 -0.15 -0.04 0.88 -0.40 1dn0B1 THR 159 H -0.26 0.40 0.31 -0.55 8.28 8.18 1dn0B1 THR 159 HA 0.03 0.06 0.58 -0.75 4.39 4.31 1dn0B1 THR 159 HB -0.01 0.10 0.07 -0.04 4.32 4.44 1dn0B1 THR 159 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.88 1dn0B1 PHE 160 H 0.28 0.13 0.15 -0.55 8.34 8.35 1dn0B1 PHE 160 HA -0.10 0.39 1.22 -0.75 4.62 5.37 1dn0B1 PHE 160 HB2 0.11 -0.05 0.05 -0.04 3.15 3.22 1dn0B1 PHE 160 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1dn0B1 PHE 160 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 1dn0B1 PHE 160 HE2 0.06 -0.02 -0.27 -0.04 7.38 7.11 1dn0B1 PHE 160 HZ 0.11 0.07 -0.31 -0.04 7.32 7.15 1dn0B1 SER 161 H -0.10 0.57 0.41 -0.55 8.46 8.79 1dn0B1 SER 161 HA 0.18 0.10 0.58 -0.75 4.49 4.60 1dn0B1 SER 161 HB2 0.04 -0.03 0.06 -0.04 3.95 3.97 1dn0B1 SER 161 HB3 0.02 0.11 -0.19 -0.04 3.93 3.83 1dn0B1 TRP 162 H 0.21 0.26 0.19 -0.55 7.97 8.09 1dn0B1 TRP 162 HA -0.05 0.36 1.31 -0.75 4.62 5.48 1dn0B1 TRP 162 HB2 -0.09 0.04 0.01 -0.04 3.23 3.15 1dn0B1 TRP 162 HB3 -0.16 -0.01 -0.13 -0.04 3.23 2.89 1dn0B1 TRP 162 HD1 -0.00 -0.01 -0.29 -0.04 7.22 6.88 1dn0B1 TRP 162 HE1 -0.11 -0.02 -0.20 -0.04 10.20 9.82 1dn0B1 TRP 162 HE3 -0.09 0.02 -0.21 -0.04 7.59 7.26 1dn0B1 TRP 162 HZ2 -0.07 0.04 -0.19 -0.04 7.44 7.17 1dn0B1 TRP 162 HZ3 -0.03 -0.02 -0.29 -0.04 7.13 6.75 1dn0B1 TRP 162 HH2 -0.00 0.01 -0.51 -0.04 7.19 6.65 1dn0B1 LYS 163 H 0.00 0.62 0.31 -0.55 8.42 8.80 1dn0B1 LYS 163 HA -0.05 0.19 0.97 -0.75 4.32 4.67 1dn0B1 LYS 163 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 1dn0B1 LYS 163 HB3 0.02 0.08 -0.10 -0.04 1.79 1.75 1dn0B1 LYS 163 HG2 0.05 0.08 -0.44 -0.04 1.46 1.11 1dn0B1 LYS 163 HG3 0.02 -0.05 -0.27 -0.04 1.46 1.12 1dn0B1 LYS 163 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 1dn0B1 LYS 163 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1dn0B1 LYS 163 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.78 1dn0B1 LYS 163 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1dn0B1 TYR 164 H 0.08 0.79 0.14 -0.55 8.29 8.74 1dn0B1 TYR 164 HA 0.10 0.13 0.73 -0.75 4.56 4.76 1dn0B1 TYR 164 HB2 0.06 -0.12 0.06 -0.04 3.06 3.02 1dn0B1 TYR 164 HB3 0.07 -0.08 0.16 -0.04 2.98 3.08 1dn0B1 TYR 164 HD2 0.06 0.03 -0.11 -0.04 7.15 7.08 1dn0B1 TYR 164 HE2 0.03 0.15 -0.01 -0.04 6.85 6.98 1dn0B1 LYS 165 H 0.29 0.28 0.25 -0.55 8.42 8.68 1dn0B1 LYS 165 HA 0.28 0.10 0.36 -0.75 4.32 4.30 1dn0B1 LYS 165 HB2 0.30 0.15 0.25 -0.04 1.87 2.53 1dn0B1 LYS 165 HB3 0.15 -0.01 0.09 -0.04 1.79 1.97 1dn0B1 LYS 165 HG2 0.16 0.03 0.05 -0.04 1.46 1.66 1dn0B1 LYS 165 HG3 0.23 -0.01 0.05 -0.04 1.46 1.69 1dn0B1 LYS 165 HD2 0.01 -0.07 0.10 -0.04 1.69 1.69 1dn0B1 LYS 165 HD3 0.04 0.03 -0.03 -0.04 1.68 1.67 1dn0B1 LYS 165 HE2 -0.18 -0.05 0.05 -0.04 2.99 2.77 1dn0B1 LYS 165 HE3 -0.04 0.07 0.03 -0.04 2.99 3.01 1dn0B1 ASN 166 H 0.17 0.01 -0.31 -0.55 8.53 7.86 1dn0B1 ASN 166 HA 0.07 0.15 0.37 -0.75 4.76 4.60 1dn0B1 ASN 166 HB2 0.03 0.06 0.10 -0.04 2.88 3.03 1dn0B1 ASN 166 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 1dn0B1 ASN 166 HD21 -0.14 0.02 -0.00 -0.04 7.03 6.87 1dn0B1 ASN 166 HD22 -0.10 0.03 0.01 -0.04 7.74 7.64 1dn0B1 ASN 167 H 0.14 0.72 -0.92 -0.55 8.53 7.92 1dn0B1 ASN 167 HA 0.09 0.09 0.23 -0.75 4.76 4.41 1dn0B1 ASN 167 HB2 0.06 0.01 -0.37 -0.04 2.88 2.54 1dn0B1 ASN 167 HB3 0.05 0.02 0.12 -0.04 2.79 2.94 1dn0B1 ASN 167 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1dn0B1 ASN 167 HD22 0.04 0.04 -0.05 -0.04 7.74 7.73 1dn0B1 SER 168 H 0.20 -0.08 -0.54 -0.55 8.46 7.49 1dn0B1 SER 168 HA 0.11 0.12 0.62 -0.75 4.49 4.58 1dn0B1 SER 168 HB2 0.12 -0.07 0.02 -0.04 3.95 3.99 1dn0B1 SER 168 HB3 0.25 0.10 -0.03 -0.04 3.93 4.22 1dn0B1 ASP 169 H 0.12 0.08 0.13 -0.55 8.40 8.19 1dn0B1 ASP 169 HA 0.04 0.17 0.52 -0.75 4.63 4.60 1dn0B1 ASP 169 HB2 0.08 -0.08 -0.00 -0.04 2.71 2.67 1dn0B1 ASP 169 HB3 0.05 0.13 0.02 -0.04 2.70 2.87 1dn0B1 ILE 170 H -0.03 0.84 0.33 -0.55 8.25 8.83 1dn0B1 ILE 170 HA -0.19 0.07 0.72 -0.75 4.18 4.03 1dn0B1 ILE 170 HB -0.05 0.01 -0.07 -0.04 1.89 1.74 1dn0B1 ILE 170 HG12 -2.33 0.03 -0.25 -0.04 1.49 -1.11 1dn0B1 ILE 170 HG13 -0.49 -0.04 -0.58 -0.04 1.21 0.06 1dn0B1 ILE 170 HG23 -0.23 -0.01 -0.13 -0.04 0.93 0.52 1dn0B1 ILE 170 HD13 -0.29 0.00 -0.22 -0.04 0.88 0.33 1dn0B1 SER 171 H 0.05 0.11 0.08 -0.55 8.46 8.15 1dn0B1 SER 171 HA 0.03 0.20 0.78 -0.75 4.49 4.74 1dn0B1 SER 171 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 1dn0B1 SER 171 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1dn0B1 SER 172 H -0.02 -0.00 0.06 -0.55 8.46 7.96 1dn0B1 SER 172 HA -0.05 0.10 0.33 -0.75 4.49 4.11 1dn0B1 SER 172 HB2 -0.04 0.05 0.18 -0.04 3.95 4.11 1dn0B1 SER 172 HB3 -0.07 -0.05 0.16 -0.04 3.93 3.93 1dn0B1 THR 173 H -0.05 0.64 0.61 -0.55 8.28 8.93 1dn0B1 THR 173 HA -0.20 0.21 0.84 -0.75 4.39 4.48 1dn0B1 THR 173 HB 0.02 -0.04 0.02 -0.04 4.32 4.27 1dn0B1 THR 173 HG23 0.15 0.00 -0.11 -0.04 1.22 1.22 1dn0B1 ARG 174 H -0.11 0.37 0.33 -0.55 8.46 8.50 1dn0B1 ARG 174 HA -0.14 0.10 0.84 -0.75 4.34 4.38 1dn0B1 ARG 174 HB2 -0.00 -0.09 0.11 -0.04 1.90 1.88 1dn0B1 ARG 174 HB3 -0.12 -0.00 0.03 -0.04 1.80 1.67 1dn0B1 ARG 174 HG2 -0.10 0.04 -0.79 -0.04 1.67 0.78 1dn0B1 ARG 174 HG3 -0.13 0.51 -0.02 -0.04 1.67 1.99 1dn0B1 ARG 174 HD2 -0.08 -0.05 -0.24 -0.04 3.22 2.82 1dn0B1 ARG 174 HD3 -0.01 -0.04 -0.17 -0.04 3.22 2.96 1dn0B1 GLY 175 H -0.25 0.17 0.11 -0.55 8.43 7.92 1dn0B1 GLY 175 HA2 -0.09 0.16 0.93 -0.51 4.01 4.51 1dn0B1 GLY 175 HA3 -0.09 0.03 0.30 -0.51 4.01 3.74 1dn0B1 PHE 176 H 0.16 0.29 0.22 -0.55 8.34 8.46 1dn0B1 PHE 176 HA 0.04 0.24 1.02 -0.75 4.62 5.17 1dn0B1 PHE 176 HB2 0.05 -0.01 0.14 -0.04 3.15 3.29 1dn0B1 PHE 176 HB3 0.05 0.10 0.03 -0.04 3.06 3.19 1dn0B1 PHE 176 HD2 -0.01 0.13 -0.06 -0.04 7.28 7.29 1dn0B1 PHE 176 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.17 1dn0B1 PHE 176 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.13 1dn0B1 PRO 177 HA 0.15 0.01 0.49 -0.51 4.44 4.58 1dn0B1 PRO 177 HB2 0.12 0.05 0.09 -0.04 2.28 2.49 1dn0B1 PRO 177 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 1dn0B1 PRO 177 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 1dn0B1 PRO 177 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 1dn0B1 PRO 177 HD2 0.20 0.07 0.22 -0.04 3.68 4.13 1dn0B1 PRO 177 HD3 0.07 0.20 0.33 -0.04 3.65 4.21 1dn0B1 SER 178 H 0.16 0.03 0.18 -0.55 8.46 8.28 1dn0B1 SER 178 HA 0.21 0.24 0.64 -0.75 4.49 4.83 1dn0B1 SER 178 HB2 0.11 -0.06 0.00 -0.04 3.95 3.96 1dn0B1 SER 178 HB3 0.17 -0.02 0.04 -0.04 3.93 4.08 1dn0B1 VAL 179 H 0.11 0.47 0.44 -0.55 8.24 8.71 1dn0B1 VAL 179 HA 0.09 0.16 0.92 -0.75 4.13 4.55 1dn0B1 VAL 179 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 1dn0B1 VAL 179 HG13 0.07 0.04 -0.12 -0.04 0.97 0.91 1dn0B1 VAL 179 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1dn0B1 LEU 180 H 0.01 0.17 0.16 -0.55 8.37 8.17 1dn0B1 LEU 180 HA -0.37 0.24 0.89 -0.75 4.35 4.35 1dn0B1 LEU 180 HB2 -0.13 0.03 -0.04 -0.04 1.64 1.46 1dn0B1 LEU 180 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 1dn0B1 LEU 180 HG -0.18 -0.07 -0.45 -0.04 1.64 0.90 1dn0B1 LEU 180 HD13 -0.57 0.03 -0.18 -0.04 0.93 0.17 1dn0B1 LEU 180 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1dn0B1 ARG 181 H -0.27 0.94 0.35 -0.55 8.46 8.93 1dn0B1 ARG 181 HA -0.10 -0.00 0.56 -0.75 4.34 4.05 1dn0B1 ARG 181 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1dn0B1 ARG 181 HB3 -0.06 0.13 -0.17 -0.04 1.80 1.66 1dn0B1 ARG 181 HG2 -0.08 0.03 -0.05 -0.04 1.67 1.53 1dn0B1 ARG 181 HG3 -0.06 -0.01 -0.16 -0.04 1.67 1.40 1dn0B1 ARG 181 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1dn0B1 ARG 181 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.06 1dn0B1 GLY 182 H -0.07 0.19 0.17 -0.55 8.43 8.17 1dn0B1 GLY 182 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 1dn0B1 GLY 182 HA3 -0.06 0.14 0.46 -0.51 4.01 4.04 1dn0B1 GLY 183 H -0.13 0.03 -0.25 -0.55 8.43 7.54 1dn0B1 GLY 183 HA2 -0.13 0.01 0.29 -0.51 4.01 3.67 1dn0B1 GLY 183 HA3 -0.08 -0.01 0.44 -0.51 4.01 3.85 1dn0B1 LYS 184 H -0.20 0.41 -0.58 -0.55 8.42 7.49 1dn0B1 LYS 184 HA -0.20 0.18 0.65 -0.75 4.32 4.19 1dn0B1 LYS 184 HB2 -0.10 0.02 -0.04 -0.04 1.87 1.71 1dn0B1 LYS 184 HB3 -0.10 -0.02 -0.05 -0.04 1.79 1.58 1dn0B1 LYS 184 HG2 -0.02 0.04 -0.12 -0.04 1.46 1.32 1dn0B1 LYS 184 HG3 -0.05 -0.02 -0.30 -0.04 1.46 1.05 1dn0B1 LYS 184 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1dn0B1 LYS 184 HD3 0.01 0.10 -0.37 -0.04 1.68 1.39 1dn0B1 LYS 184 HE2 0.02 0.22 -0.06 -0.04 2.99 3.13 1dn0B1 LYS 184 HE3 -0.00 -0.15 -0.03 -0.04 2.99 2.77 1dn0B1 TYR 185 H -0.20 0.64 0.22 -0.55 8.29 8.40 1dn0B1 TYR 185 HA -0.25 0.28 1.06 -0.75 4.56 4.90 1dn0B1 TYR 185 HB2 -1.09 0.10 -0.06 -0.04 3.06 1.97 1dn0B1 TYR 185 HB3 -0.58 -0.01 -0.04 -0.04 2.98 2.31 1dn0B1 TYR 185 HD2 -0.08 0.14 -0.18 -0.04 7.15 6.99 1dn0B1 TYR 185 HE2 0.01 0.00 -0.13 -0.04 6.85 6.69 1dn0B1 ALA 186 H -0.09 0.44 0.42 -0.55 8.40 8.61 1dn0B1 ALA 186 HA 0.03 0.34 0.97 -0.75 4.34 4.92 1dn0B1 ALA 186 HB3 0.04 -0.02 0.05 -0.04 1.41 1.43 1dn0B1 ALA 187 H 0.40 0.61 0.39 -0.55 8.40 9.26 1dn0B1 ALA 187 HA 0.26 0.14 0.68 -0.75 4.34 4.67 1dn0B1 ALA 187 HB3 0.55 0.03 -0.08 -0.04 1.41 1.86 1dn0B1 THR 188 H 0.19 0.21 0.18 -0.55 8.28 8.31 1dn0B1 THR 188 HA 0.13 0.31 1.23 -0.75 4.39 5.32 1dn0B1 THR 188 HB -0.04 0.02 0.09 -0.04 4.32 4.35 1dn0B1 THR 188 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1dn0B1 SER 189 H -0.04 0.51 0.40 -0.55 8.46 8.78 1dn0B1 SER 189 HA 0.02 0.17 0.73 -0.75 4.49 4.65 1dn0B1 SER 189 HB2 -1.53 0.05 -0.02 -0.04 3.95 2.40 1dn0B1 SER 189 HB3 -0.74 -0.04 0.02 -0.04 3.93 3.12 1dn0B1 GLN 190 H -0.01 0.35 0.32 -0.55 8.47 8.60 1dn0B1 GLN 190 HA -0.25 0.30 1.16 -0.75 4.36 4.82 1dn0B1 GLN 190 HB2 -0.11 0.06 -0.03 -0.04 2.15 2.03 1dn0B1 GLN 190 HB3 -0.02 -0.03 -0.19 -0.04 2.02 1.74 1dn0B1 GLN 190 HG2 0.24 -0.05 -0.10 -0.04 2.40 2.45 1dn0B1 GLN 190 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 1dn0B1 GLN 190 HE21 0.11 0.00 -0.11 -0.04 6.97 6.92 1dn0B1 GLN 190 HE22 0.28 -0.03 -0.11 -0.04 7.69 7.79 1dn0B1 VAL 191 H -0.58 0.62 0.45 -0.55 8.24 8.18 1dn0B1 VAL 191 HA -0.39 0.70 1.06 -0.75 4.13 4.74 1dn0B1 VAL 191 HB -0.42 -0.05 -0.01 -0.04 2.12 1.59 1dn0B1 VAL 191 HG13 -1.31 -0.01 -0.32 -0.04 0.97 -0.71 1dn0B1 VAL 191 HG23 -0.82 -0.01 -0.04 -0.04 0.95 0.05 1dn0B1 LEU 192 H -0.16 0.28 0.14 -0.55 8.37 8.09 1dn0B1 LEU 192 HA -0.09 0.25 0.95 -0.75 4.35 4.70 1dn0B1 LEU 192 HB2 -0.07 -0.01 0.03 -0.04 1.64 1.54 1dn0B1 LEU 192 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1dn0B1 LEU 192 HG -0.04 0.03 -0.32 -0.04 1.64 1.27 1dn0B1 LEU 192 HD13 -0.06 0.04 -0.20 -0.04 0.93 0.67 1dn0B1 LEU 192 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 1dn0B1 LEU 193 H -0.06 0.75 0.21 -0.55 8.37 8.72 1dn0B1 LEU 193 HA 0.00 0.17 0.85 -0.75 4.35 4.62 1dn0B1 LEU 193 HB2 0.00 -0.01 0.05 -0.04 1.64 1.63 1dn0B1 LEU 193 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 1dn0B1 LEU 193 HG -0.07 0.03 -0.13 -0.04 1.64 1.43 1dn0B1 LEU 193 HD13 0.09 0.00 -0.09 -0.04 0.93 0.90 1dn0B1 LEU 193 HD23 -0.05 -0.03 -0.32 -0.04 0.89 0.45 1dn0B1 PRO 194 HA -0.00 0.05 0.46 -0.51 4.44 4.43 1dn0B1 PRO 194 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 1dn0B1 PRO 194 HB3 0.00 0.09 0.16 -0.04 2.02 2.23 1dn0B1 PRO 194 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1dn0B1 PRO 194 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1dn0B1 PRO 194 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1dn0B1 PRO 194 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 1dn0B1 SER 195 H -0.00 0.05 -0.41 -0.55 8.46 7.55 1dn0B1 SER 195 HA 0.00 0.07 0.26 -0.75 4.49 4.07 1dn0B1 SER 195 HB2 -0.00 -0.26 -0.02 -0.04 3.95 3.63 1dn0B1 SER 195 HB3 0.00 0.04 -0.00 -0.04 3.93 3.92 1dn0B1 LYS 196 H 0.00 0.08 -0.35 -0.55 8.42 7.60 1dn0B1 LYS 196 HA 0.00 0.10 0.37 -0.75 4.32 4.04 1dn0B1 LYS 196 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1dn0B1 LYS 196 HB3 -0.00 0.01 0.20 -0.04 1.79 1.96 1dn0B1 LYS 196 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 1dn0B1 LYS 196 HG3 0.00 -0.09 -0.02 -0.04 1.46 1.30 1dn0B1 LYS 196 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1dn0B1 LYS 196 HD3 -0.00 0.01 0.02 -0.04 1.68 1.68 1dn0B1 LYS 196 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1dn0B1 LYS 196 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.96 1dn0B1 ASP 197 H 0.01 0.51 -0.80 -0.55 8.40 7.58 1dn0B1 ASP 197 HA 0.00 0.05 0.85 -0.75 4.63 4.78 1dn0B1 ASP 197 HB2 0.02 0.15 -0.01 -0.04 2.71 2.82 1dn0B1 ASP 197 HB3 0.02 -0.08 0.10 -0.04 2.70 2.70 1dn0B1 VAL 198 H 0.01 0.25 -0.28 -0.55 8.24 7.66 1dn0B1 VAL 198 HA 0.01 0.19 0.34 -0.75 4.13 3.91 1dn0B1 VAL 198 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1dn0B1 VAL 198 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 1dn0B1 VAL 198 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1dn0B1 THR 202 HA 0.01 -0.11 0.49 -0.75 4.39 4.03 1dn0B1 THR 202 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 1dn0B1 THR 202 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.97 1dn0B1 ASP 203 H 0.03 0.07 0.13 -0.55 8.40 8.08 1dn0B1 ASP 203 HA 0.02 0.11 0.78 -0.75 4.63 4.79 1dn0B1 ASP 203 HB2 0.08 0.02 0.16 -0.04 2.71 2.93 1dn0B1 ASP 203 HB3 0.14 0.05 0.14 -0.04 2.70 2.99 1dn0B1 GLU 204 H -0.06 0.11 0.22 -0.55 8.60 8.33 1dn0B1 GLU 204 HA 0.02 0.27 0.78 -0.75 4.29 4.61 1dn0B1 GLU 204 HB2 -0.10 -0.03 0.01 -0.04 2.09 1.94 1dn0B1 GLU 204 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 1dn0B1 GLU 204 HG2 -0.05 0.00 0.02 -0.04 2.34 2.27 1dn0B1 GLU 204 HG3 -0.04 0.09 -0.05 -0.04 2.34 2.30 1dn0B1 HIS 205 H 0.16 0.08 0.08 -0.55 8.41 8.18 1dn0B1 HIS 205 HA 0.08 0.09 0.68 -0.75 4.63 4.72 1dn0B1 HIS 205 HB2 0.08 0.11 -0.26 -0.04 3.26 3.15 1dn0B1 HIS 205 HB3 0.06 0.06 -0.40 -0.04 3.20 2.87 1dn0B1 HIS 205 HD2 0.04 0.01 -0.13 -0.04 6.97 6.85 1dn0B1 HIS 205 HE1 0.06 -0.05 -0.07 -0.04 7.75 7.65 1dn0B1 VAL 206 H 0.09 0.84 0.35 -0.55 8.24 8.98 1dn0B1 VAL 206 HA 0.07 0.04 0.86 -0.75 4.13 4.35 1dn0B1 VAL 206 HB 0.16 0.01 -0.14 -0.04 2.12 2.11 1dn0B1 VAL 206 HG13 0.39 0.01 -0.18 -0.04 0.97 1.15 1dn0B1 VAL 206 HG23 0.13 0.04 0.02 -0.04 0.95 1.09 1dn0B1 VAL 207 H 0.01 0.77 0.30 -0.55 8.24 8.76 1dn0B1 VAL 207 HA -0.19 0.18 1.31 -0.75 4.13 4.68 1dn0B1 VAL 207 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 1dn0B1 VAL 207 HG13 -0.16 -0.01 -0.33 -0.04 0.97 0.43 1dn0B1 VAL 207 HG23 -0.20 -0.02 -0.24 -0.04 0.95 0.45 1dn0B1 CYS 208 H -0.30 0.86 0.36 -0.55 8.50 8.87 1dn0B1 CYS 208 HA -1.44 0.15 0.87 -0.75 4.58 3.40 1dn0B1 CYS 208 HB2 -1.07 -0.03 -0.06 -0.04 2.97 1.78 1dn0B1 CYS 208 HB3 -0.36 0.08 0.09 -0.04 2.97 2.73 1dn0B1 LYS 209 H -0.57 0.56 0.39 -0.55 8.42 8.24 1dn0B1 LYS 209 HA -0.23 0.25 1.01 -0.75 4.32 4.60 1dn0B1 LYS 209 HB2 -0.18 -0.02 -0.00 -0.04 1.87 1.62 1dn0B1 LYS 209 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.61 1dn0B1 LYS 209 HG2 -0.13 0.04 -0.04 -0.04 1.46 1.28 1dn0B1 LYS 209 HG3 -0.19 -0.02 -0.54 -0.04 1.46 0.66 1dn0B1 LYS 209 HD2 -0.10 -0.03 -0.22 -0.04 1.69 1.29 1dn0B1 LYS 209 HD3 -0.08 -0.00 -0.14 -0.04 1.68 1.41 1dn0B1 LYS 209 HE2 -0.07 0.00 -0.13 -0.04 2.99 2.75 1dn0B1 LYS 209 HE3 -0.10 -0.03 -0.21 -0.04 2.99 2.61 1dn0B1 VAL 210 H -0.22 0.62 0.33 -0.55 8.24 8.42 1dn0B1 VAL 210 HA -0.35 0.39 1.14 -0.75 4.13 4.56 1dn0B1 VAL 210 HB -0.59 0.02 -0.01 -0.04 2.12 1.51 1dn0B1 VAL 210 HG13 -0.97 -0.03 -0.27 -0.04 0.97 -0.34 1dn0B1 VAL 210 HG23 -0.32 -0.02 -0.14 -0.04 0.95 0.43 1dn0B1 GLN 211 H -0.24 0.46 0.41 -0.55 8.47 8.55 1dn0B1 GLN 211 HA -0.12 0.12 1.02 -0.75 4.36 4.63 1dn0B1 GLN 211 HB2 -0.10 -0.00 -0.05 -0.04 2.15 1.95 1dn0B1 GLN 211 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.91 1dn0B1 GLN 211 HG2 -0.11 0.01 -0.39 -0.04 2.40 1.87 1dn0B1 GLN 211 HG3 -0.11 0.11 -0.05 -0.04 2.39 2.30 1dn0B1 GLN 211 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.78 1dn0B1 GLN 211 HE22 -0.07 0.01 -0.14 -0.04 7.69 7.45 1dn0B1 HIS 212 H -0.06 0.29 0.07 -0.55 8.41 8.17 1dn0B1 HIS 212 HA -0.14 0.37 0.67 -0.75 4.63 4.77 1dn0B1 HIS 212 HB2 -0.29 0.01 -0.16 -0.04 3.26 2.78 1dn0B1 HIS 212 HB3 -0.15 0.17 0.02 -0.04 3.20 3.19 1dn0B1 HIS 212 HD2 -0.20 -0.07 -0.11 -0.04 6.97 6.54 1dn0B1 HIS 212 HE1 0.04 0.11 -0.13 -0.04 7.75 7.73 1dn0B1 PRO 213 HA -0.12 0.04 0.38 -0.51 4.44 4.23 1dn0B1 PRO 213 HB2 -0.24 0.04 0.06 -0.04 2.28 2.11 1dn0B1 PRO 213 HB3 -0.14 0.01 0.10 -0.04 2.02 1.95 1dn0B1 PRO 213 HG2 -0.33 0.04 0.07 -0.04 2.03 1.76 1dn0B1 PRO 213 HG3 -0.23 0.03 0.08 -0.04 2.03 1.86 1dn0B1 PRO 213 HD2 -2.11 0.13 0.18 -0.04 3.68 1.85 1dn0B1 PRO 213 HD3 -0.54 0.42 0.31 -0.04 3.65 3.81 1dn0B1 ASN 214 H 0.22 0.13 -0.32 -0.55 8.53 8.02 1dn0B1 ASN 214 HA 0.05 0.17 0.60 -0.75 4.76 4.83 1dn0B1 ASN 214 HB2 0.38 0.06 -0.22 -0.04 2.88 3.05 1dn0B1 ASN 214 HB3 0.10 -0.03 0.03 -0.04 2.79 2.84 1dn0B1 ASN 214 HD21 0.06 -0.04 -0.09 -0.04 7.03 6.92 1dn0B1 ASN 214 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 1dn0B1 GLY 215 H 0.05 0.56 -0.47 -0.55 8.43 8.02 1dn0B1 GLY 215 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 1dn0B1 GLY 215 HA3 -0.01 0.16 0.79 -0.51 4.01 4.44 1dn0B1 ASN 216 H -0.05 0.09 0.19 -0.55 8.53 8.22 1dn0B1 ASN 216 HA -0.09 0.21 1.12 -0.75 4.76 5.24 1dn0B1 ASN 216 HB2 -0.07 -0.06 0.12 -0.04 2.88 2.83 1dn0B1 ASN 216 HB3 -0.09 0.14 0.13 -0.04 2.79 2.93 1dn0B1 ASN 216 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 1dn0B1 ASN 216 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1dn0B1 LYS 217 H -0.15 0.45 0.36 -0.55 8.42 8.52 1dn0B1 LYS 217 HA -0.10 0.20 1.04 -0.75 4.32 4.70 1dn0B1 LYS 217 HB2 -0.17 -0.06 -0.04 -0.04 1.87 1.56 1dn0B1 LYS 217 HB3 -0.13 0.00 0.09 -0.04 1.79 1.71 1dn0B1 LYS 217 HG2 -0.12 -0.00 -0.33 -0.04 1.46 0.97 1dn0B1 LYS 217 HG3 -0.14 0.24 -0.05 -0.04 1.46 1.47 1dn0B1 LYS 217 HD2 -0.09 -0.05 0.02 -0.04 1.69 1.52 1dn0B1 LYS 217 HD3 -0.08 0.19 -0.21 -0.04 1.68 1.53 1dn0B1 LYS 217 HE2 -0.06 -0.06 -0.06 -0.04 2.99 2.77 1dn0B1 LYS 217 HE3 -0.07 -0.01 -0.21 -0.04 2.99 2.66 1dn0B1 GLU 218 H -0.11 0.32 0.27 -0.55 8.60 8.54 1dn0B1 GLU 218 HA -0.17 0.29 0.80 -0.75 4.29 4.46 1dn0B1 GLU 218 HB2 -0.13 0.03 0.09 -0.04 2.09 2.04 1dn0B1 GLU 218 HB3 -0.12 0.02 -0.08 -0.04 1.99 1.77 1dn0B1 GLU 218 HG2 -0.08 -0.03 -0.07 -0.04 2.34 2.12 1dn0B1 GLU 218 HG3 -0.07 -0.01 -0.13 -0.04 2.34 2.08 1dn0B1 LYS 219 H -0.17 0.63 0.27 -0.55 8.42 8.60 1dn0B1 LYS 219 HA -0.07 0.06 0.54 -0.75 4.32 4.09 1dn0B1 LYS 219 HB2 -0.11 0.05 -0.25 -0.04 1.87 1.51 1dn0B1 LYS 219 HB3 -0.09 -0.07 -0.12 -0.04 1.79 1.46 1dn0B1 LYS 219 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.20 1dn0B1 LYS 219 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 1dn0B1 LYS 219 HD2 -0.06 -0.01 0.16 -0.04 1.69 1.73 1dn0B1 LYS 219 HD3 -0.13 0.13 0.04 -0.04 1.68 1.68 1dn0B1 LYS 219 HE2 0.05 -0.00 0.11 -0.04 2.99 3.11 1dn0B1 LYS 219 HE3 0.02 -0.04 0.10 -0.04 2.99 3.03 1dn0B1 ASN 220 H -0.03 0.14 0.16 -0.55 8.53 8.25 1dn0B1 ASN 220 HA -0.18 0.12 0.87 -0.75 4.76 4.82 1dn0B1 ASN 220 HB2 0.12 -0.01 -0.04 -0.04 2.88 2.90 1dn0B1 ASN 220 HB3 -0.24 0.04 -0.02 -0.04 2.79 2.53 1dn0B1 ASN 220 HD21 0.09 0.01 -0.00 -0.04 7.03 7.08 1dn0B1 ASN 220 HD22 0.12 0.02 0.02 -0.04 7.74 7.86 1dn0B1 VAL 221 H -0.02 0.84 0.33 -0.55 8.24 8.85 1dn0B1 VAL 221 HA 0.10 0.17 0.85 -0.75 4.13 4.50 1dn0B1 VAL 221 HB 0.29 -0.11 0.02 -0.04 2.12 2.28 1dn0B1 VAL 221 HG13 0.19 0.02 -0.04 -0.04 0.97 1.10 1dn0B1 VAL 221 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 1dn0B1 PRO 222 HA 0.17 0.11 0.59 -0.51 4.44 4.80 1dn0B1 PRO 222 HB2 0.08 -0.02 0.00 -0.04 2.28 2.30 1dn0B1 PRO 222 HB3 0.08 0.10 0.09 -0.04 2.02 2.25 1dn0B1 PRO 222 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1dn0B1 PRO 222 HG3 0.10 0.02 0.04 -0.04 2.03 2.16 1dn0B1 PRO 222 HD2 0.10 0.05 0.19 -0.04 3.68 3.98 1dn0B1 PRO 222 HD3 0.10 0.33 0.25 -0.04 3.65 4.29 1dn0B1 LEU 223 H 0.13 0.65 0.30 -0.55 8.37 8.90 1dn0B1 LEU 223 HA 0.08 0.03 0.59 -0.75 4.35 4.30 1dn0B1 LEU 223 HB2 0.08 0.07 -0.10 -0.04 1.64 1.65 1dn0B1 LEU 223 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1dn0B1 LEU 223 HG 0.16 -0.21 -0.24 -0.04 1.64 1.32 1dn0B1 LEU 223 HD13 0.11 0.04 -0.19 -0.04 0.93 0.85 1dn0B1 LEU 223 HD23 0.10 0.00 -0.13 -0.04 0.89 0.82 1dn0B1 PRO 224 HA 0.03 0.18 0.52 -0.51 4.44 4.67 1dn0B1 PRO 224 HB2 0.02 -0.37 0.18 -0.04 2.28 2.07 1dn0B1 PRO 224 HB3 0.03 0.09 0.09 -0.04 2.02 2.18 1dn0B1 PRO 224 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 1dn0B1 PRO 224 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1dn0B1 PRO 224 HD2 0.04 0.06 0.14 -0.04 3.68 3.88 1dn0B1 PRO 224 HD3 0.05 0.23 0.22 -0.04 3.65 4.10 1dn0B1 VAL 225 H 0.02 0.04 0.01 -0.55 8.24 7.76 1dn0B1 VAL 225 HA 0.01 0.00 0.15 -0.75 4.13 3.54 1dn0B1 VAL 225 HB 0.02 0.04 -0.09 -0.04 2.12 2.05 1dn0B1 VAL 225 HG13 0.02 0.13 0.15 -0.04 0.97 1.23 1dn0B1 VAL 225 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92