============================================================================= 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. HIS 1 0.900 4.418 -8.307 40.692 -99.200 -91.000 TYR 6 0.840 1.845 -5.698 31.113 -99.200 -91.000 TRP 7 1.040 8.941 -13.097 28.003 -99.200 -91.000 TRP6 7 1.020 10.602 -11.867 26.851 -99.200 -91.000 PHE 14 1.000 19.067 -17.650 20.528 -99.200 -91.000 PHE 21 1.000 10.995 -9.933 11.107 -99.200 -91.000 PHE 25 1.000 6.285 -7.583 14.328 -99.200 -91.000 PHE 37 1.000 14.017 -2.814 24.467 -99.200 -91.000 PHE 55 1.000 7.927 0.514 14.727 -99.200 -91.000 HIS 61 0.900 19.361 -3.121 32.937 -99.200 -91.000 HIS 73 0.900 -1.143 -3.653 29.410 -99.200 -91.000 HIS 85 0.900 19.869 -14.879 23.272 -99.200 -91.000 HIS 92 0.900 26.063 -13.770 13.356 -99.200 -91.000 PHE 106 1.000 17.963 5.718 17.958 -99.200 -91.000 PHE 107 1.000 21.866 8.678 22.949 -99.200 -91.000 TRP 111 1.040 32.010 -0.737 26.211 -99.200 -91.000 TRP6 111 1.020 32.336 -1.602 28.392 -99.200 -91.000 HIS 112 0.900 32.597 7.508 28.460 -99.200 -91.000 HIS 116 0.900 37.167 -1.160 29.652 -99.200 -91.000 PHE 126 1.000 26.175 -4.430 15.610 -99.200 -91.000 PHE 140 1.000 23.737 0.288 12.249 -99.200 -91.000 HIS 141 0.900 18.973 7.482 13.717 -99.200 -91.000 TRP 146 1.040 33.151 9.098 24.552 -99.200 -91.000 TRP6 146 1.020 33.418 10.526 26.418 -99.200 -91.000 TYR 149 0.840 30.539 3.770 20.172 -99.200 -91.000 HIS 152 0.900 35.308 2.449 16.234 -99.200 -91.000 TYR 163 0.840 25.951 -0.082 6.352 -99.200 -91.000 TYR 172 0.840 29.575 13.016 13.003 -99.200 -91.000 PHE 184 1.000 22.320 11.072 27.977 -99.200 -91.000 HIS 189 0.900 26.209 24.696 23.878 -99.200 -91.000 HIS 193 0.900 22.299 20.103 17.194 -99.200 -91.000 TRP 196 1.040 28.989 14.074 17.116 -99.200 -91.000 TRP6 196 1.020 29.294 14.619 19.399 -99.200 -91.000 PHE 200 1.000 27.241 5.866 7.207 -99.200 -91.000 HIS 207 0.900 34.820 -0.518 -4.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxyA1 HIS 36 HA -0.04 -0.08 0.16 -0.75 4.63 3.92 3dxyA1 HIS 36 HB2 -0.08 0.07 0.06 -0.04 3.26 3.28 3dxyA1 HIS 36 HB3 -0.07 -0.07 0.13 -0.04 3.20 3.14 3dxyA1 HIS 36 HD2 -0.03 -0.05 0.03 -0.04 6.97 6.88 3dxyA1 HIS 36 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 3dxyA1 ALA 37 H 0.01 0.19 0.09 -0.55 8.40 8.14 3dxyA1 ALA 37 HA -0.15 0.13 0.32 -0.75 4.34 3.89 3dxyA1 ALA 37 HB3 0.19 -0.01 0.09 -0.04 1.41 1.64 3dxyA1 LEU 38 H 0.04 0.07 -0.10 -0.55 8.37 7.84 3dxyA1 LEU 38 HA 0.17 0.07 0.39 -0.75 4.35 4.24 3dxyA1 LEU 38 HB2 0.01 -0.04 0.09 -0.04 1.64 1.65 3dxyA1 LEU 38 HB3 -0.02 0.10 -0.08 -0.04 1.64 1.59 3dxyA1 LEU 38 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 3dxyA1 LEU 38 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 3dxyA1 LEU 38 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 3dxyA1 GLU 39 H 0.02 0.04 -0.18 -0.55 8.60 7.93 3dxyA1 GLU 39 HA 0.03 0.04 0.34 -0.75 4.29 3.95 3dxyA1 GLU 39 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3dxyA1 GLU 39 HB3 -0.05 0.08 -0.05 -0.04 1.99 1.93 3dxyA1 GLU 39 HG2 -0.01 0.02 0.04 -0.04 2.34 2.34 3dxyA1 GLU 39 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.24 3dxyA1 ASN 40 H -0.20 0.44 -0.26 -0.55 8.53 7.96 3dxyA1 ASN 40 HA -0.19 0.06 0.41 -0.75 4.76 4.29 3dxyA1 ASN 40 HB2 -1.16 -0.00 0.08 -0.04 2.88 1.75 3dxyA1 ASN 40 HB3 -0.87 -0.01 -0.01 -0.04 2.79 1.85 3dxyA1 ASN 40 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.81 3dxyA1 ASN 40 HD22 -0.30 -0.06 -0.18 -0.04 7.74 7.16 3dxyA1 TYR 41 H -0.14 0.51 -0.00 -0.55 8.29 8.11 3dxyA1 TYR 41 HA 0.01 0.21 0.78 -0.75 4.56 4.81 3dxyA1 TYR 41 HB2 0.08 -0.04 -0.02 -0.04 3.06 3.03 3dxyA1 TYR 41 HB3 0.04 -0.00 0.07 -0.04 2.98 3.04 3dxyA1 TYR 41 HD2 -0.08 -0.00 -0.18 -0.04 7.15 6.85 3dxyA1 TYR 41 HE2 -0.40 -0.02 -0.04 -0.04 6.85 6.34 3dxyA1 TRP 42 H 0.29 0.62 0.12 -0.55 7.97 8.46 3dxyA1 TRP 42 HA 0.08 -0.07 0.50 -0.75 4.62 4.37 3dxyA1 TRP 42 HB2 0.05 -0.13 0.12 -0.04 3.23 3.23 3dxyA1 TRP 42 HB3 0.03 0.15 0.07 -0.04 3.23 3.43 3dxyA1 TRP 42 HD1 0.03 0.07 -0.22 -0.04 7.22 7.06 3dxyA1 TRP 42 HE1 0.04 0.00 -0.13 -0.04 10.20 10.07 3dxyA1 TRP 42 HE3 0.09 -0.01 -0.06 -0.04 7.59 7.57 3dxyA1 TRP 42 HZ2 0.08 0.01 -0.19 -0.04 7.44 7.29 3dxyA1 TRP 42 HZ3 0.13 -0.06 -0.25 -0.04 7.13 6.91 3dxyA1 TRP 42 HH2 0.11 -0.20 0.05 -0.04 7.19 7.11 3dxyA1 PRO 43 HA -0.04 0.05 0.38 -0.51 4.44 4.32 3dxyA1 PRO 43 HB2 0.04 0.07 -0.04 -0.04 2.28 2.31 3dxyA1 PRO 43 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 3dxyA1 PRO 43 HG2 0.06 0.11 0.04 -0.04 2.03 2.21 3dxyA1 PRO 43 HG3 0.14 -0.06 0.03 -0.04 2.03 2.10 3dxyA1 PRO 43 HD2 0.10 0.19 -0.47 -0.04 3.68 3.46 3dxyA1 PRO 43 HD3 0.24 0.10 -0.02 -0.04 3.65 3.93 3dxyA1 VAL 44 H 0.03 0.17 -0.43 -0.55 8.24 7.46 3dxyA1 VAL 44 HA -0.03 0.16 0.76 -0.75 4.13 4.26 3dxyA1 VAL 44 HB 0.05 -0.04 0.06 -0.04 2.12 2.14 3dxyA1 VAL 44 HG13 0.13 -0.02 0.14 -0.04 0.97 1.18 3dxyA1 VAL 44 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 3dxyA1 MET 45 H -0.06 0.40 0.17 -0.55 8.47 8.44 3dxyA1 MET 45 HA -0.10 0.31 0.89 -0.75 4.52 4.87 3dxyA1 MET 45 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 3dxyA1 MET 45 HB3 -0.02 -0.15 0.04 -0.04 2.03 1.85 3dxyA1 MET 45 HG2 0.00 0.23 0.01 -0.04 2.63 2.83 3dxyA1 MET 45 HG3 0.02 -0.05 -0.12 -0.04 2.56 2.37 3dxyA1 MET 45 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 3dxyA1 GLY 46 H -0.53 0.45 0.14 -0.55 8.43 7.94 3dxyA1 GLY 46 HA2 -0.92 0.08 0.71 -0.51 4.01 3.37 3dxyA1 GLY 46 HA3 -2.58 -0.07 0.36 -0.51 4.01 1.20 3dxyA1 VAL 47 H -0.50 0.47 0.36 -0.55 8.24 8.02 3dxyA1 VAL 47 HA -0.20 0.18 0.84 -0.75 4.13 4.20 3dxyA1 VAL 47 HB -0.03 -0.10 0.01 -0.04 2.12 1.97 3dxyA1 VAL 47 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 3dxyA1 VAL 47 HG23 -0.16 0.03 -0.18 -0.04 0.95 0.60 3dxyA1 GLU 48 H 0.01 0.19 0.06 -0.55 8.60 8.31 3dxyA1 GLU 48 HA 0.37 -0.02 0.55 -0.75 4.29 4.44 3dxyA1 GLU 48 HB2 0.08 0.04 0.00 -0.04 2.09 2.17 3dxyA1 GLU 48 HB3 0.18 0.02 0.07 -0.04 1.99 2.21 3dxyA1 GLU 48 HG2 0.13 0.05 -0.01 -0.04 2.34 2.47 3dxyA1 GLU 48 HG3 0.15 0.02 0.00 -0.04 2.34 2.47 3dxyA1 PHE 49 H 0.29 0.04 0.14 -0.55 8.34 8.25 3dxyA1 PHE 49 HA -0.09 0.08 0.50 -0.75 4.62 4.35 3dxyA1 PHE 49 HB2 -0.45 -0.07 0.07 -0.04 3.15 2.66 3dxyA1 PHE 49 HB3 -0.11 -0.02 0.07 -0.04 3.06 2.96 3dxyA1 PHE 49 HD2 -0.27 -0.03 -0.16 -0.04 7.28 6.78 3dxyA1 PHE 49 HE2 -0.03 0.00 -0.25 -0.04 7.38 7.07 3dxyA1 PHE 49 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 3dxyA1 SER 50 H -0.96 0.28 0.15 -0.55 8.46 7.38 3dxyA1 SER 50 HA -0.31 0.10 0.73 -0.75 4.49 4.26 3dxyA1 SER 50 HB2 -0.16 0.10 -0.19 -0.04 3.95 3.65 3dxyA1 SER 50 HB3 -0.25 0.17 -0.01 -0.04 3.93 3.79 3dxyA1 GLU 51 H -0.22 0.15 0.11 -0.55 8.60 8.09 3dxyA1 GLU 51 HA -0.23 0.09 0.56 -0.75 4.29 3.96 3dxyA1 GLU 51 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 3dxyA1 GLU 51 HB3 -0.05 -0.04 0.09 -0.04 1.99 1.94 3dxyA1 GLU 51 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.21 3dxyA1 GLU 51 HG3 -0.07 0.07 -0.29 -0.04 2.34 2.00 3dxyA1 ASP 52 H -0.20 -0.06 -0.41 -0.55 8.40 7.18 3dxyA1 ASP 52 HA -0.09 0.18 0.81 -0.75 4.63 4.77 3dxyA1 ASP 52 HB2 -0.11 -0.05 -0.03 -0.04 2.71 2.48 3dxyA1 ASP 52 HB3 -0.09 0.10 -0.00 -0.04 2.70 2.67 3dxyA1 MET 53 H -0.09 0.02 0.13 -0.55 8.47 7.99 3dxyA1 MET 53 HA -0.12 0.10 0.51 -0.75 4.52 4.26 3dxyA1 MET 53 HB2 -0.09 -0.11 0.08 -0.04 2.15 1.99 3dxyA1 MET 53 HB3 -0.13 0.13 -0.05 -0.04 2.03 1.94 3dxyA1 MET 53 HG2 -0.06 0.03 -0.01 -0.04 2.63 2.55 3dxyA1 MET 53 HG3 -0.06 -0.08 -0.04 -0.04 2.56 2.34 3dxyA1 MET 53 HE3 -0.01 0.04 -0.23 -0.04 2.10 1.87 3dxyA1 LEU 54 H -0.21 0.69 0.34 -0.55 8.37 8.65 3dxyA1 LEU 54 HA -0.18 0.03 0.61 -0.75 4.35 4.05 3dxyA1 LEU 54 HB2 -0.49 0.13 0.17 -0.04 1.64 1.41 3dxyA1 LEU 54 HB3 -0.39 -0.07 -0.10 -0.04 1.64 1.04 3dxyA1 LEU 54 HG -0.12 0.04 0.05 -0.04 1.64 1.57 3dxyA1 LEU 54 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 3dxyA1 LEU 54 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 3dxyA1 ASP 55 H -0.16 0.20 0.10 -0.55 8.40 7.99 3dxyA1 ASP 55 HA -0.15 0.15 0.75 -0.75 4.63 4.62 3dxyA1 ASP 55 HB2 -0.08 0.10 0.04 -0.04 2.71 2.73 3dxyA1 ASP 55 HB3 -0.07 -0.00 0.21 -0.04 2.70 2.79 3dxyA1 PHE 56 H -0.11 0.25 0.03 -0.55 8.34 7.96 3dxyA1 PHE 56 HA 0.06 0.05 0.31 -0.75 4.62 4.28 3dxyA1 PHE 56 HB2 0.07 0.04 0.13 -0.04 3.15 3.35 3dxyA1 PHE 56 HB3 0.21 0.06 -0.00 -0.04 3.06 3.30 3dxyA1 PHE 56 HD2 0.08 0.02 -0.02 -0.04 7.28 7.31 3dxyA1 PHE 56 HE2 0.05 0.00 -0.08 -0.04 7.38 7.32 3dxyA1 PHE 56 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.22 3dxyA1 PRO 57 HA 0.13 0.38 0.56 -0.51 4.44 5.00 3dxyA1 PRO 57 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 3dxyA1 PRO 57 HB3 0.05 0.03 -0.10 -0.04 2.02 1.96 3dxyA1 PRO 57 HG2 0.05 0.03 0.02 -0.04 2.03 2.09 3dxyA1 PRO 57 HG3 0.08 0.08 0.04 -0.04 2.03 2.19 3dxyA1 PRO 57 HD2 0.07 -0.01 0.02 -0.04 3.68 3.73 3dxyA1 PRO 57 HD3 0.19 0.13 0.14 -0.04 3.65 4.08 3dxyA1 ALA 58 H 0.03 0.09 -0.35 -0.55 8.40 7.62 3dxyA1 ALA 58 HA 0.01 0.08 0.45 -0.75 4.34 4.12 3dxyA1 ALA 58 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3dxyA1 LEU 59 H -0.00 0.41 -0.05 -0.55 8.37 8.18 3dxyA1 LEU 59 HA -0.14 0.05 0.40 -0.75 4.35 3.90 3dxyA1 LEU 59 HB2 -0.14 -0.08 0.07 -0.04 1.64 1.44 3dxyA1 LEU 59 HB3 -0.18 0.03 0.14 -0.04 1.64 1.58 3dxyA1 LEU 59 HG -0.94 0.08 -0.24 -0.04 1.64 0.50 3dxyA1 LEU 59 HD13 -0.23 0.00 0.00 -0.04 0.93 0.66 3dxyA1 LEU 59 HD23 -0.28 -0.04 -0.10 -0.04 0.89 0.44 3dxyA1 PHE 60 H 0.13 0.54 -0.04 -0.55 8.34 8.41 3dxyA1 PHE 60 HA 0.01 0.20 0.62 -0.75 4.62 4.70 3dxyA1 PHE 60 HB2 0.01 0.11 0.06 -0.04 3.15 3.30 3dxyA1 PHE 60 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 3dxyA1 PHE 60 HD2 0.01 0.08 -0.03 -0.04 7.28 7.29 3dxyA1 PHE 60 HE2 -0.15 -0.05 -0.23 -0.04 7.38 6.91 3dxyA1 PHE 60 HZ -0.06 -0.02 -0.35 -0.04 7.32 6.85 3dxyA1 GLY 61 H 0.08 0.30 -0.26 -0.55 8.43 8.01 3dxyA1 GLY 61 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 3dxyA1 GLY 61 HA3 0.05 0.04 0.37 -0.51 4.01 3.96 3dxyA1 ARG 62 H 0.11 0.24 -0.11 -0.55 8.46 8.14 3dxyA1 ARG 62 HA 0.03 0.03 0.52 -0.75 4.34 4.17 3dxyA1 ARG 62 HB2 0.01 -0.05 0.00 -0.04 1.90 1.82 3dxyA1 ARG 62 HB3 0.03 0.15 -0.23 -0.04 1.80 1.71 3dxyA1 ARG 62 HG2 0.06 0.17 -0.35 -0.04 1.67 1.52 3dxyA1 ARG 62 HG3 -0.00 -0.11 -0.53 -0.04 1.67 0.99 3dxyA1 ARG 62 HD2 -0.02 -0.01 -0.18 -0.04 3.22 2.97 3dxyA1 ARG 62 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 3dxyA1 GLU 63 H 0.01 0.17 0.10 -0.55 8.60 8.35 3dxyA1 GLU 63 HA 0.03 0.12 0.89 -0.75 4.29 4.57 3dxyA1 GLU 63 HB2 0.01 -0.01 0.19 -0.04 2.09 2.23 3dxyA1 GLU 63 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 3dxyA1 GLU 63 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3dxyA1 GLU 63 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.19 3dxyA1 ALA 64 H -0.05 0.31 0.08 -0.55 8.40 8.19 3dxyA1 ALA 64 HA -0.08 0.12 0.65 -0.75 4.34 4.28 3dxyA1 ALA 64 HB3 -0.14 0.06 -0.06 -0.04 1.41 1.23 3dxyA1 PRO 65 HA -0.15 0.06 0.56 -0.51 4.44 4.40 3dxyA1 PRO 65 HB2 -0.19 -0.01 0.04 -0.04 2.28 2.07 3dxyA1 PRO 65 HB3 -0.12 0.00 0.11 -0.04 2.02 1.98 3dxyA1 PRO 65 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 3dxyA1 PRO 65 HG3 -0.07 0.04 0.08 -0.04 2.03 2.03 3dxyA1 PRO 65 HD2 -0.13 0.22 0.28 -0.04 3.68 4.00 3dxyA1 PRO 65 HD3 -0.08 0.13 0.23 -0.04 3.65 3.89 3dxyA1 VAL 66 H -0.24 0.15 0.33 -0.55 8.24 7.93 3dxyA1 VAL 66 HA -0.60 0.39 1.02 -0.75 4.13 4.19 3dxyA1 VAL 66 HB -0.48 0.01 0.16 -0.04 2.12 1.76 3dxyA1 VAL 66 HG13 -0.70 -0.02 -0.23 -0.04 0.97 -0.02 3dxyA1 VAL 66 HG23 -0.68 0.03 -0.07 -0.04 0.95 0.19 3dxyA1 THR 67 H -0.54 0.70 0.41 -0.55 8.28 8.30 3dxyA1 THR 67 HA -0.08 0.16 1.07 -0.75 4.39 4.79 3dxyA1 THR 67 HB -0.10 0.06 0.11 -0.04 4.32 4.34 3dxyA1 THR 67 HG23 0.17 -0.03 -0.23 -0.04 1.22 1.09 3dxyA1 LEU 68 H 0.01 0.68 0.41 -0.55 8.37 8.93 3dxyA1 LEU 68 HA 0.08 0.38 1.10 -0.75 4.35 5.15 3dxyA1 LEU 68 HB2 0.05 0.04 -0.01 -0.04 1.64 1.68 3dxyA1 LEU 68 HB3 0.02 0.01 0.22 -0.04 1.64 1.86 3dxyA1 LEU 68 HG 0.08 -0.12 -0.37 -0.04 1.64 1.18 3dxyA1 LEU 68 HD13 0.15 0.04 -0.16 -0.04 0.93 0.92 3dxyA1 LEU 68 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 3dxyA1 GLU 69 H 0.14 0.64 0.41 -0.55 8.60 9.24 3dxyA1 GLU 69 HA 0.00 0.22 1.16 -0.75 4.29 4.92 3dxyA1 GLU 69 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 3dxyA1 GLU 69 HB3 0.16 -0.08 0.15 -0.04 1.99 2.18 3dxyA1 GLU 69 HG2 0.12 -0.03 -0.46 -0.04 2.34 1.93 3dxyA1 GLU 69 HG3 -0.20 0.06 -0.08 -0.04 2.34 2.09 3dxyA1 ILE 70 H 0.06 0.80 0.34 -0.55 8.25 8.89 3dxyA1 ILE 70 HA 0.14 0.03 0.94 -0.75 4.18 4.54 3dxyA1 ILE 70 HB 0.17 0.08 0.19 -0.04 1.89 2.29 3dxyA1 ILE 70 HG12 0.15 -0.04 -0.02 -0.04 1.49 1.53 3dxyA1 ILE 70 HG13 0.11 0.03 -0.15 -0.04 1.21 1.15 3dxyA1 ILE 70 HG23 0.15 -0.04 -0.08 -0.04 0.93 0.93 3dxyA1 ILE 70 HD13 0.20 0.01 -0.07 -0.04 0.88 0.97 3dxyA1 GLY 71 H 0.03 0.55 0.42 -0.55 8.43 8.88 3dxyA1 GLY 71 HA2 -0.09 -0.14 0.54 -0.51 4.01 3.80 3dxyA1 GLY 71 HA3 0.02 0.07 0.56 -0.51 4.01 4.16 3dxyA1 PHE 72 H -0.23 0.29 0.03 -0.55 8.34 7.88 3dxyA1 PHE 72 HA 0.10 0.17 0.18 -0.75 4.62 4.32 3dxyA1 PHE 72 HB2 0.09 -0.14 0.04 -0.04 3.15 3.11 3dxyA1 PHE 72 HB3 0.08 0.10 -0.03 -0.04 3.06 3.17 3dxyA1 PHE 72 HD2 0.11 -0.10 -0.39 -0.04 7.28 6.86 3dxyA1 PHE 72 HE2 0.13 0.12 -0.44 -0.04 7.38 7.14 3dxyA1 PHE 72 HZ 0.16 0.04 -0.12 -0.04 7.32 7.36 3dxyA1 GLY 73 H -0.15 0.00 -0.46 -0.55 8.43 7.28 3dxyA1 GLY 73 HA2 0.04 0.02 0.29 -0.51 4.01 3.86 3dxyA1 GLY 73 HA3 0.14 0.09 0.45 -0.51 4.01 4.17 3dxyA1 MET 74 H 0.18 0.16 0.24 -0.55 8.47 8.50 3dxyA1 MET 74 HA 0.23 0.00 0.75 -0.75 4.52 4.74 3dxyA1 MET 74 HB2 0.12 0.00 0.12 -0.04 2.15 2.35 3dxyA1 MET 74 HB3 0.11 0.00 0.12 -0.04 2.03 2.22 3dxyA1 MET 74 HG2 0.12 0.00 0.03 -0.04 2.63 2.73 3dxyA1 MET 74 HG3 0.13 0.00 -0.05 -0.04 2.56 2.60 3dxyA1 MET 74 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 3dxyA1 GLY 75 H 0.35 0.51 -0.19 -0.55 8.43 8.56 3dxyA1 GLY 75 HA2 0.15 0.02 0.20 -0.51 4.01 3.87 3dxyA1 GLY 75 HA3 0.01 0.17 0.25 -0.51 4.01 3.93 3dxyA1 ALA 76 H 0.12 0.05 -0.18 -0.55 8.40 7.84 3dxyA1 ALA 76 HA 0.03 0.16 0.29 -0.75 4.34 4.07 3dxyA1 ALA 76 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3dxyA1 SER 77 H 0.13 0.06 -0.10 -0.55 8.46 8.01 3dxyA1 SER 77 HA 0.07 0.15 0.40 -0.75 4.49 4.37 3dxyA1 SER 77 HB2 0.22 0.01 0.07 -0.04 3.95 4.21 3dxyA1 SER 77 HB3 0.27 -0.07 0.03 -0.04 3.93 4.12 3dxyA1 LEU 78 H 0.06 -0.01 -0.37 -0.55 8.37 7.49 3dxyA1 LEU 78 HA -0.07 0.10 0.25 -0.75 4.35 3.88 3dxyA1 LEU 78 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.52 3dxyA1 LEU 78 HB3 -0.16 0.06 0.04 -0.04 1.64 1.54 3dxyA1 LEU 78 HG -0.13 0.07 -0.24 -0.04 1.64 1.30 3dxyA1 LEU 78 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 3dxyA1 LEU 78 HD23 -0.32 -0.00 -0.11 -0.04 0.89 0.42 3dxyA1 VAL 79 H -0.06 0.63 -0.10 -0.55 8.24 8.16 3dxyA1 VAL 79 HA -0.11 0.06 0.40 -0.75 4.13 3.72 3dxyA1 VAL 79 HB -0.04 0.04 0.07 -0.04 2.12 2.16 3dxyA1 VAL 79 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 3dxyA1 VAL 79 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 3dxyA1 ALA 80 H -0.04 0.49 -0.22 -0.55 8.40 8.08 3dxyA1 ALA 80 HA -0.05 0.05 0.35 -0.75 4.34 3.93 3dxyA1 ALA 80 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3dxyA1 MET 81 H -0.12 0.54 -0.21 -0.55 8.47 8.13 3dxyA1 MET 81 HA -0.12 0.04 0.38 -0.75 4.52 4.06 3dxyA1 MET 81 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 3dxyA1 MET 81 HB3 -0.37 0.00 0.07 -0.04 2.03 1.69 3dxyA1 MET 81 HG2 -0.34 0.04 -0.21 -0.04 2.63 2.08 3dxyA1 MET 81 HG3 -0.01 -0.04 -0.02 -0.04 2.56 2.44 3dxyA1 MET 81 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 3dxyA1 ALA 82 H -0.47 0.59 -0.13 -0.55 8.40 7.85 3dxyA1 ALA 82 HA -0.76 0.13 0.29 -0.75 4.34 3.24 3dxyA1 ALA 82 HB3 -0.24 -0.01 -0.02 -0.04 1.41 1.09 3dxyA1 LYS 83 H -0.15 0.52 -0.27 -0.55 8.42 7.97 3dxyA1 LYS 83 HA -0.05 0.05 0.36 -0.75 4.32 3.92 3dxyA1 LYS 83 HB2 -0.06 -0.00 0.06 -0.04 1.87 1.82 3dxyA1 LYS 83 HB3 -0.06 0.04 0.11 -0.04 1.79 1.84 3dxyA1 LYS 83 HG2 -0.03 -0.01 -0.17 -0.04 1.46 1.21 3dxyA1 LYS 83 HG3 -0.04 0.05 0.03 -0.04 1.46 1.47 3dxyA1 LYS 83 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 3dxyA1 LYS 83 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 3dxyA1 LYS 83 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3dxyA1 LYS 83 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.98 3dxyA1 ASP 84 H -0.09 0.38 -0.29 -0.55 8.40 7.85 3dxyA1 ASP 84 HA -0.02 0.03 0.42 -0.75 4.63 4.31 3dxyA1 ASP 84 HB2 -0.03 0.00 0.08 -0.04 2.71 2.72 3dxyA1 ASP 84 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 3dxyA1 ARG 85 H -0.02 0.29 -0.55 -0.55 8.46 7.62 3dxyA1 ARG 85 HA 0.05 0.12 0.91 -0.75 4.34 4.68 3dxyA1 ARG 85 HB2 0.30 0.08 0.09 -0.04 1.90 2.33 3dxyA1 ARG 85 HB3 0.18 -0.11 0.08 -0.04 1.80 1.92 3dxyA1 ARG 85 HG2 0.09 -0.03 -0.10 -0.04 1.67 1.58 3dxyA1 ARG 85 HG3 0.05 -0.04 -0.54 -0.04 1.67 1.10 3dxyA1 ARG 85 HD2 0.13 0.08 -0.09 -0.04 3.22 3.30 3dxyA1 ARG 85 HD3 0.27 -0.04 -0.09 -0.04 3.22 3.31 3dxyA1 PRO 86 HA 0.05 0.14 0.44 -0.51 4.44 4.56 3dxyA1 PRO 86 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 3dxyA1 PRO 86 HB3 0.01 0.05 0.12 -0.04 2.02 2.17 3dxyA1 PRO 86 HG2 0.01 -0.05 0.03 -0.04 2.03 1.98 3dxyA1 PRO 86 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 3dxyA1 PRO 86 HD2 0.02 0.13 -0.00 -0.04 3.68 3.79 3dxyA1 PRO 86 HD3 0.01 0.33 -0.21 -0.04 3.65 3.74 3dxyA1 GLU 87 H 0.03 0.02 -0.40 -0.55 8.60 7.71 3dxyA1 GLU 87 HA -0.02 0.13 0.54 -0.75 4.29 4.18 3dxyA1 GLU 87 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 3dxyA1 GLU 87 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 3dxyA1 GLU 87 HG2 -0.02 0.04 -0.30 -0.04 2.34 2.02 3dxyA1 GLU 87 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 3dxyA1 GLN 88 H 0.03 0.48 -0.26 -0.55 8.47 8.18 3dxyA1 GLN 88 HA -0.22 0.14 0.92 -0.75 4.36 4.45 3dxyA1 GLN 88 HB2 -0.04 0.04 -0.00 -0.04 2.15 2.11 3dxyA1 GLN 88 HB3 -0.48 0.03 0.04 -0.04 2.02 1.57 3dxyA1 GLN 88 HG2 -0.11 0.05 -0.09 -0.04 2.40 2.21 3dxyA1 GLN 88 HG3 -0.01 -0.10 -0.17 -0.04 2.39 2.06 3dxyA1 GLN 88 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 3dxyA1 GLN 88 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 3dxyA1 ASP 89 H -0.63 0.72 0.30 -0.55 8.40 8.24 3dxyA1 ASP 89 HA -0.47 0.32 1.07 -0.75 4.63 4.79 3dxyA1 ASP 89 HB2 -1.03 0.03 0.01 -0.04 2.71 1.67 3dxyA1 ASP 89 HB3 -2.62 -0.06 -0.01 -0.04 2.70 -0.03 3dxyA1 PHE 90 H -0.21 0.55 0.33 -0.55 8.34 8.46 3dxyA1 PHE 90 HA -0.11 0.20 1.12 -0.75 4.62 5.07 3dxyA1 PHE 90 HB2 -0.04 0.03 0.15 -0.04 3.15 3.25 3dxyA1 PHE 90 HB3 -0.03 -0.11 -0.01 -0.04 3.06 2.87 3dxyA1 PHE 90 HD2 -0.07 0.08 -0.09 -0.04 7.28 7.16 3dxyA1 PHE 90 HE2 -0.04 0.15 -0.14 -0.04 7.38 7.31 3dxyA1 PHE 90 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.06 3dxyA1 LEU 91 H 0.10 0.74 0.46 -0.55 8.37 9.13 3dxyA1 LEU 91 HA 0.21 0.32 1.03 -0.75 4.35 5.15 3dxyA1 LEU 91 HB2 0.23 0.05 -0.07 -0.04 1.64 1.81 3dxyA1 LEU 91 HB3 0.13 -0.06 0.09 -0.04 1.64 1.75 3dxyA1 LEU 91 HG 0.19 -0.09 -0.31 -0.04 1.64 1.39 3dxyA1 LEU 91 HD13 0.14 0.04 -0.16 -0.04 0.93 0.92 3dxyA1 LEU 91 HD23 0.26 -0.01 -0.15 -0.04 0.89 0.96 3dxyA1 GLY 92 H 0.15 0.68 0.45 -0.55 8.43 9.17 3dxyA1 GLY 92 HA2 0.28 0.22 1.16 -0.51 4.01 5.17 3dxyA1 GLY 92 HA3 0.15 -0.05 0.39 -0.51 4.01 3.99 3dxyA1 ILE 93 H 0.37 0.64 0.46 -0.55 8.25 9.17 3dxyA1 ILE 93 HA 0.30 0.27 1.07 -0.75 4.18 5.06 3dxyA1 ILE 93 HB 0.16 -0.12 0.22 -0.04 1.89 2.10 3dxyA1 ILE 93 HG12 0.21 0.08 -0.11 -0.04 1.49 1.63 3dxyA1 ILE 93 HG13 0.21 0.01 -0.44 -0.04 1.21 0.94 3dxyA1 ILE 93 HG23 0.16 -0.08 -0.09 -0.04 0.93 0.88 3dxyA1 ILE 93 HD13 0.16 -0.00 -0.09 -0.04 0.88 0.91 3dxyA1 GLU 94 H 0.07 0.75 0.28 -0.55 8.60 9.14 3dxyA1 GLU 94 HA -0.22 -0.05 0.79 -0.75 4.29 4.06 3dxyA1 GLU 94 HB2 -1.78 -0.08 -0.15 -0.04 2.09 0.04 3dxyA1 GLU 94 HB3 -0.90 0.15 0.01 -0.04 1.99 1.21 3dxyA1 GLU 94 HG2 -0.55 0.25 -0.01 -0.04 2.34 1.98 3dxyA1 GLU 94 HG3 -0.20 0.08 -0.10 -0.04 2.34 2.07 3dxyA1 VAL 95 H -0.05 0.14 0.14 -0.55 8.24 7.92 3dxyA1 VAL 95 HA -0.01 0.14 0.42 -0.75 4.13 3.92 3dxyA1 VAL 95 HB -0.03 0.09 0.06 -0.04 2.12 2.19 3dxyA1 VAL 95 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 3dxyA1 VAL 95 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 3dxyA1 HIS 96 H 0.02 0.01 -0.22 -0.55 8.41 7.67 3dxyA1 HIS 96 HA -0.05 0.18 0.72 -0.75 4.63 4.72 3dxyA1 HIS 96 HB2 -0.06 0.05 0.09 -0.04 3.26 3.30 3dxyA1 HIS 96 HB3 -0.07 -0.06 0.17 -0.04 3.20 3.20 3dxyA1 HIS 96 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.83 3dxyA1 HIS 96 HE1 -0.02 0.08 0.01 -0.04 7.75 7.77 3dxyA1 SER 97 H -0.15 0.27 0.16 -0.55 8.46 8.19 3dxyA1 SER 97 HA -0.08 0.07 0.21 -0.75 4.49 3.94 3dxyA1 SER 97 HB2 -0.14 0.01 0.05 -0.04 3.95 3.83 3dxyA1 SER 97 HB3 -0.13 0.09 0.09 -0.04 3.93 3.95 3dxyA1 PRO 98 HA -0.09 0.09 0.60 -0.51 4.44 4.53 3dxyA1 PRO 98 HB2 -0.26 0.01 -0.05 -0.04 2.28 1.94 3dxyA1 PRO 98 HB3 -0.09 0.09 0.07 -0.04 2.02 2.04 3dxyA1 PRO 98 HG2 -0.30 0.08 0.04 -0.04 2.03 1.81 3dxyA1 PRO 98 HG3 -0.18 0.09 0.05 -0.04 2.03 1.95 3dxyA1 PRO 98 HD2 -1.31 0.00 -0.09 -0.04 3.68 2.24 3dxyA1 PRO 98 HD3 -0.33 0.11 0.12 -0.04 3.65 3.51 3dxyA1 GLY 99 H -0.19 0.24 -0.33 -0.55 8.43 7.60 3dxyA1 GLY 99 HA2 0.15 -0.04 0.42 -0.51 4.01 4.03 3dxyA1 GLY 99 HA3 0.15 0.10 0.16 -0.51 4.01 3.91 3dxyA1 VAL 100 H 0.07 0.33 -0.11 -0.55 8.24 7.97 3dxyA1 VAL 100 HA 0.56 0.03 0.36 -0.75 4.13 4.33 3dxyA1 VAL 100 HB 0.10 0.11 0.12 -0.04 2.12 2.41 3dxyA1 VAL 100 HG13 0.42 -0.00 -0.20 -0.04 0.97 1.15 3dxyA1 VAL 100 HG23 0.16 0.00 -0.06 -0.04 0.95 1.01 3dxyA1 GLY 101 H 0.08 0.52 -0.18 -0.55 8.43 8.30 3dxyA1 GLY 101 HA2 0.16 0.02 0.27 -0.51 4.01 3.96 3dxyA1 GLY 101 HA3 0.08 0.02 0.27 -0.51 4.01 3.87 3dxyA1 ALA 102 H 0.11 0.50 -0.14 -0.55 8.40 8.32 3dxyA1 ALA 102 HA 0.09 0.01 0.49 -0.75 4.34 4.18 3dxyA1 ALA 102 HB3 0.10 0.00 0.16 -0.04 1.41 1.64 3dxyA1 CYS 103 H 0.20 0.56 -0.24 -0.55 8.50 8.47 3dxyA1 CYS 103 HA 0.05 0.07 0.43 -0.75 4.58 4.36 3dxyA1 CYS 103 HB2 0.17 -0.06 -0.30 -0.04 2.97 2.75 3dxyA1 CYS 103 HB3 0.15 0.12 0.04 -0.04 2.97 3.24 3dxyA1 LEU 104 H 0.16 0.58 -0.16 -0.55 8.37 8.41 3dxyA1 LEU 104 HA 0.08 0.06 0.33 -0.75 4.35 4.06 3dxyA1 LEU 104 HB2 0.25 0.02 0.03 -0.04 1.64 1.90 3dxyA1 LEU 104 HB3 0.32 0.01 -0.12 -0.04 1.64 1.81 3dxyA1 LEU 104 HG 0.25 0.05 -0.08 -0.04 1.64 1.81 3dxyA1 LEU 104 HD13 0.43 -0.04 -0.22 -0.04 0.93 1.06 3dxyA1 LEU 104 HD23 0.15 0.02 -0.20 -0.04 0.89 0.82 3dxyA1 ALA 105 H 0.16 0.58 -0.16 -0.55 8.40 8.43 3dxyA1 ALA 105 HA 0.10 0.06 0.43 -0.75 4.34 4.17 3dxyA1 ALA 105 HB3 0.14 0.01 0.11 -0.04 1.41 1.62 3dxyA1 SER 106 H 0.05 0.51 -0.21 -0.55 8.46 8.26 3dxyA1 SER 106 HA 0.01 0.00 0.45 -0.75 4.49 4.19 3dxyA1 SER 106 HB2 0.03 0.00 0.09 -0.04 3.95 4.02 3dxyA1 SER 106 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 3dxyA1 ALA 107 H -0.01 0.73 -0.05 -0.55 8.40 8.52 3dxyA1 ALA 107 HA -0.05 0.00 0.39 -0.75 4.34 3.92 3dxyA1 ALA 107 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 3dxyA1 HIS 108 H -0.08 0.57 -0.22 -0.55 8.41 8.14 3dxyA1 HIS 108 HA -0.20 0.09 0.45 -0.75 4.63 4.22 3dxyA1 HIS 108 HB2 -0.87 0.03 0.10 -0.04 3.26 2.48 3dxyA1 HIS 108 HB3 -0.64 0.04 0.15 -0.04 3.20 2.71 3dxyA1 HIS 108 HD2 -0.17 0.04 0.01 -0.04 6.97 6.80 3dxyA1 HIS 108 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 3dxyA1 GLU 109 H -0.05 0.46 -0.11 -0.55 8.60 8.36 3dxyA1 GLU 109 HA -0.10 0.02 0.42 -0.75 4.29 3.88 3dxyA1 GLU 109 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 3dxyA1 GLU 109 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 3dxyA1 GLU 109 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.22 3dxyA1 GLU 109 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 3dxyA1 GLU 110 H -0.08 0.37 -0.38 -0.55 8.60 7.96 3dxyA1 GLU 110 HA -0.06 0.09 0.60 -0.75 4.29 4.18 3dxyA1 GLU 110 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 3dxyA1 GLU 110 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 3dxyA1 GLU 110 HG2 -0.04 0.16 -0.01 -0.04 2.34 2.41 3dxyA1 GLU 110 HG3 -0.04 -0.10 -0.09 -0.04 2.34 2.07 3dxyA1 GLY 111 H -0.16 0.37 -0.43 -0.55 8.43 7.66 3dxyA1 GLY 111 HA2 -0.16 0.05 0.30 -0.51 4.01 3.69 3dxyA1 GLY 111 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.73 3dxyA1 LEU 112 H -0.07 0.39 -0.07 -0.55 8.37 8.08 3dxyA1 LEU 112 HA -0.02 0.10 0.49 -0.75 4.35 4.17 3dxyA1 LEU 112 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 3dxyA1 LEU 112 HB3 -0.00 -0.13 -0.07 -0.04 1.64 1.40 3dxyA1 LEU 112 HG -0.05 0.05 -0.06 -0.04 1.64 1.53 3dxyA1 LEU 112 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 3dxyA1 LEU 112 HD23 -0.04 0.04 -0.21 -0.04 0.89 0.64 3dxyA1 SER 113 H 0.02 0.17 0.23 -0.55 8.46 8.33 3dxyA1 SER 113 HA 0.04 0.22 0.90 -0.75 4.49 4.89 3dxyA1 SER 113 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 3dxyA1 SER 113 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 3dxyA1 ASN 114 H 0.07 0.00 0.02 -0.55 8.53 8.08 3dxyA1 ASN 114 HA 0.17 0.28 0.71 -0.75 4.76 5.16 3dxyA1 ASN 114 HB2 0.02 0.14 0.35 -0.04 2.88 3.36 3dxyA1 ASN 114 HB3 0.05 0.07 0.08 -0.04 2.79 2.95 3dxyA1 ASN 114 HD21 0.13 0.22 -0.03 -0.04 7.03 7.32 3dxyA1 ASN 114 HD22 0.21 0.51 0.19 -0.04 7.74 8.61 3dxyA1 LEU 115 H 0.13 0.25 -0.36 -0.55 8.37 7.84 3dxyA1 LEU 115 HA 0.24 0.00 1.04 -0.75 4.35 4.88 3dxyA1 LEU 115 HB2 0.05 0.00 -0.16 -0.04 1.64 1.49 3dxyA1 LEU 115 HB3 0.04 0.00 -0.07 -0.04 1.64 1.57 3dxyA1 LEU 115 HG -0.00 0.00 -0.41 -0.04 1.64 1.19 3dxyA1 LEU 115 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 3dxyA1 LEU 115 HD23 -0.09 -0.04 -0.19 -0.04 0.89 0.53 3dxyA1 ARG 116 H 0.21 0.62 0.40 -0.55 8.46 9.14 3dxyA1 ARG 116 HA -0.02 0.36 0.88 -0.75 4.34 4.80 3dxyA1 ARG 116 HB2 0.01 -0.13 0.06 -0.04 1.90 1.81 3dxyA1 ARG 116 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 3dxyA1 ARG 116 HG2 -0.04 -0.10 -0.39 -0.04 1.67 1.10 3dxyA1 ARG 116 HG3 -0.52 -0.05 -0.12 -0.04 1.67 0.95 3dxyA1 ARG 116 HD2 -0.18 0.03 -0.00 -0.04 3.22 3.03 3dxyA1 ARG 116 HD3 -0.06 0.13 0.17 -0.04 3.22 3.41 3dxyA1 VAL 117 H -0.07 0.73 0.34 -0.55 8.24 8.69 3dxyA1 VAL 117 HA 0.18 0.16 1.15 -0.75 4.13 4.87 3dxyA1 VAL 117 HB 0.44 -0.06 0.00 -0.04 2.12 2.46 3dxyA1 VAL 117 HG13 -0.13 -0.02 -0.27 -0.04 0.97 0.50 3dxyA1 VAL 117 HG23 0.22 0.01 -0.19 -0.04 0.95 0.95 3dxyA1 MET 118 H 0.38 0.51 0.43 -0.55 8.47 9.25 3dxyA1 MET 118 HA 0.46 0.25 0.96 -0.75 4.52 5.44 3dxyA1 MET 118 HB2 0.27 -0.10 0.11 -0.04 2.15 2.38 3dxyA1 MET 118 HB3 0.30 -0.07 -0.01 -0.04 2.03 2.22 3dxyA1 MET 118 HG2 0.15 0.27 -0.04 -0.04 2.63 2.96 3dxyA1 MET 118 HG3 0.17 -0.01 -0.29 -0.04 2.56 2.38 3dxyA1 MET 118 HE3 0.20 0.00 -0.27 -0.04 2.10 2.00 3dxyA1 CYS 119 H 0.52 0.31 0.05 -0.55 8.50 8.83 3dxyA1 CYS 119 HA 0.15 0.27 0.83 -0.75 4.58 5.07 3dxyA1 CYS 119 HB2 0.07 0.00 -0.05 -0.04 2.97 2.95 3dxyA1 CYS 119 HB3 -0.08 0.03 0.21 -0.04 2.97 3.09 3dxyA1 HIS 120 H 0.17 0.25 -0.12 -0.55 8.41 8.17 3dxyA1 HIS 120 HA -0.00 0.13 0.58 -0.75 4.63 4.58 3dxyA1 HIS 120 HB2 0.15 0.10 -0.37 -0.04 3.26 3.10 3dxyA1 HIS 120 HB3 0.15 0.02 -0.21 -0.04 3.20 3.12 3dxyA1 HIS 120 HD2 -0.07 0.13 -0.11 -0.04 6.97 6.87 3dxyA1 HIS 120 HE1 -0.74 0.06 -0.00 -0.04 7.75 7.03 3dxyA1 ASP 121 H -0.59 0.21 0.11 -0.55 8.40 7.59 3dxyA1 ASP 121 HA -0.02 0.00 0.46 -0.75 4.63 4.31 3dxyA1 ASP 121 HB2 -0.18 0.00 0.16 -0.04 2.71 2.65 3dxyA1 ASP 121 HB3 -0.12 0.03 0.17 -0.04 2.70 2.74 3dxyA1 ALA 122 H 0.08 0.15 0.23 -0.55 8.40 8.31 3dxyA1 ALA 122 HA 0.17 0.16 0.32 -0.75 4.34 4.24 3dxyA1 ALA 122 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 3dxyA1 VAL 123 H 0.13 0.03 -0.17 -0.55 8.24 7.68 3dxyA1 VAL 123 HA 0.16 0.16 0.46 -0.75 4.13 4.16 3dxyA1 VAL 123 HB 0.14 -0.05 0.06 -0.04 2.12 2.22 3dxyA1 VAL 123 HG13 0.24 0.04 -0.10 -0.04 0.97 1.11 3dxyA1 VAL 123 HG23 0.22 0.01 0.02 -0.04 0.95 1.16 3dxyA1 GLU 124 H 0.17 0.01 -0.22 -0.55 8.60 8.02 3dxyA1 GLU 124 HA 0.29 0.12 0.41 -0.75 4.29 4.36 3dxyA1 GLU 124 HB2 0.25 0.02 0.06 -0.04 2.09 2.39 3dxyA1 GLU 124 HB3 0.24 0.08 -0.03 -0.04 1.99 2.25 3dxyA1 GLU 124 HG2 0.13 0.08 0.00 -0.04 2.34 2.51 3dxyA1 GLU 124 HG3 0.09 -0.12 0.02 -0.04 2.34 2.29 3dxyA1 VAL 125 H 0.26 0.30 -0.28 -0.55 8.24 7.97 3dxyA1 VAL 125 HA 0.27 0.08 0.35 -0.75 4.13 4.08 3dxyA1 VAL 125 HB 0.19 0.02 0.03 -0.04 2.12 2.33 3dxyA1 VAL 125 HG13 0.15 0.02 -0.21 -0.04 0.97 0.89 3dxyA1 VAL 125 HG23 0.31 0.03 -0.17 -0.04 0.95 1.07 3dxyA1 LEU 126 H 0.12 0.52 -0.15 -0.55 8.37 8.30 3dxyA1 LEU 126 HA 0.03 0.03 0.38 -0.75 4.35 4.03 3dxyA1 LEU 126 HB2 -0.08 0.03 0.16 -0.04 1.64 1.71 3dxyA1 LEU 126 HB3 -0.14 0.05 -0.08 -0.04 1.64 1.43 3dxyA1 LEU 126 HG 0.06 0.01 0.02 -0.04 1.64 1.69 3dxyA1 LEU 126 HD13 -0.04 -0.05 -0.11 -0.04 0.93 0.69 3dxyA1 LEU 126 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 3dxyA1 HIS 127 H 0.08 0.44 -0.17 -0.55 8.41 8.22 3dxyA1 HIS 127 HA 0.04 0.04 0.32 -0.75 4.63 4.28 3dxyA1 HIS 127 HB2 0.11 0.00 0.14 -0.04 3.26 3.47 3dxyA1 HIS 127 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.17 3dxyA1 HIS 127 HD2 0.09 -0.10 -0.17 -0.04 6.97 6.74 3dxyA1 HIS 127 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.70 3dxyA1 LYS 128 H 0.18 0.40 -0.20 -0.55 8.42 8.25 3dxyA1 LYS 128 HA 0.05 0.13 0.43 -0.75 4.32 4.17 3dxyA1 LYS 128 HB2 0.10 -0.00 0.03 -0.04 1.87 1.95 3dxyA1 LYS 128 HB3 -0.10 0.07 -0.06 -0.04 1.79 1.67 3dxyA1 LYS 128 HG2 0.24 -0.06 -0.02 -0.04 1.46 1.58 3dxyA1 LYS 128 HG3 0.36 -0.11 -0.03 -0.04 1.46 1.63 3dxyA1 LYS 128 HD2 0.03 0.11 0.02 -0.04 1.69 1.82 3dxyA1 LYS 128 HD3 0.08 0.04 -0.15 -0.04 1.68 1.61 3dxyA1 LYS 128 HE2 0.11 -0.07 -0.04 -0.04 2.99 2.95 3dxyA1 LYS 128 HE3 0.15 -0.05 -0.02 -0.04 2.99 3.03 3dxyA1 MET 129 H 0.04 0.49 -0.04 -0.55 8.47 8.41 3dxyA1 MET 129 HA -0.09 0.25 0.86 -0.75 4.52 4.79 3dxyA1 MET 129 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 3dxyA1 MET 129 HB3 -0.07 -0.09 0.04 -0.04 2.03 1.88 3dxyA1 MET 129 HG2 -0.23 0.32 -0.16 -0.04 2.63 2.52 3dxyA1 MET 129 HG3 -0.17 -0.08 -0.25 -0.04 2.56 2.02 3dxyA1 MET 129 HE3 -0.07 0.08 -0.07 -0.04 2.10 2.01 3dxyA1 ILE 130 H 0.01 0.31 0.03 -0.55 8.25 8.06 3dxyA1 ILE 130 HA -0.02 0.14 0.82 -0.75 4.18 4.36 3dxyA1 ILE 130 HB 0.03 0.08 0.16 -0.04 1.89 2.12 3dxyA1 ILE 130 HG12 0.08 0.06 -0.28 -0.04 1.49 1.31 3dxyA1 ILE 130 HG13 0.09 -0.10 -0.14 -0.04 1.21 1.02 3dxyA1 ILE 130 HG23 0.14 0.03 -0.11 -0.04 0.93 0.94 3dxyA1 ILE 130 HD13 0.22 0.01 -0.20 -0.04 0.88 0.87 3dxyA1 PRO 131 HA -0.04 0.03 0.47 -0.51 4.44 4.39 3dxyA1 PRO 131 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 3dxyA1 PRO 131 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.01 3dxyA1 PRO 131 HG2 -0.27 -0.03 0.11 -0.04 2.03 1.80 3dxyA1 PRO 131 HG3 -0.20 0.09 0.08 -0.04 2.03 1.96 3dxyA1 PRO 131 HD2 -0.17 0.01 0.19 -0.04 3.68 3.68 3dxyA1 PRO 131 HD3 -0.35 0.27 0.34 -0.04 3.65 3.87 3dxyA1 ASP 132 H -0.01 0.05 0.15 -0.55 8.40 8.04 3dxyA1 ASP 132 HA -0.01 0.14 0.49 -0.75 4.63 4.49 3dxyA1 ASP 132 HB2 -0.01 -0.08 0.10 -0.04 2.71 2.68 3dxyA1 ASP 132 HB3 -0.01 0.07 0.08 -0.04 2.70 2.79 3dxyA1 ASN 133 H -0.01 0.54 0.27 -0.55 8.53 8.79 3dxyA1 ASN 133 HA -0.00 0.00 -0.23 -0.75 4.76 3.78 3dxyA1 ASN 133 HB2 0.00 0.00 -0.28 -0.04 2.88 2.56 3dxyA1 ASN 133 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 3dxyA1 ASN 133 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 3dxyA1 ASN 133 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 3dxyA1 SER 134 H 0.05 0.35 -0.26 -0.55 8.46 8.05 3dxyA1 SER 134 HA 0.08 0.14 0.67 -0.75 4.49 4.62 3dxyA1 SER 134 HB2 0.36 -0.12 0.07 -0.04 3.95 4.22 3dxyA1 SER 134 HB3 0.12 0.04 -0.12 -0.04 3.93 3.92 3dxyA1 LEU 135 H 0.03 0.52 0.18 -0.55 8.37 8.55 3dxyA1 LEU 135 HA -0.06 0.20 0.88 -0.75 4.35 4.61 3dxyA1 LEU 135 HB2 -0.00 -0.00 -0.08 -0.04 1.64 1.51 3dxyA1 LEU 135 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3dxyA1 LEU 135 HG 0.08 0.08 -0.07 -0.04 1.64 1.69 3dxyA1 LEU 135 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 3dxyA1 LEU 135 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 3dxyA1 ARG 136 H -0.09 0.62 0.44 -0.55 8.46 8.87 3dxyA1 ARG 136 HA -0.01 0.09 0.66 -0.75 4.34 4.32 3dxyA1 ARG 136 HB2 -0.07 -0.03 0.14 -0.04 1.90 1.90 3dxyA1 ARG 136 HB3 -0.10 0.08 0.05 -0.04 1.80 1.79 3dxyA1 ARG 136 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.52 3dxyA1 ARG 136 HG3 -0.00 -0.03 -0.22 -0.04 1.67 1.37 3dxyA1 ARG 136 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.16 3dxyA1 ARG 136 HD3 0.00 0.01 0.09 -0.04 3.22 3.29 3dxyA1 MET 137 H -0.02 0.31 0.22 -0.55 8.47 8.43 3dxyA1 MET 137 HA 0.08 0.25 0.86 -0.75 4.52 4.96 3dxyA1 MET 137 HB2 0.07 0.08 -0.22 -0.04 2.15 2.04 3dxyA1 MET 137 HB3 0.07 -0.08 -0.03 -0.04 2.03 1.94 3dxyA1 MET 137 HG2 0.14 -0.09 -0.30 -0.04 2.63 2.34 3dxyA1 MET 137 HG3 0.17 0.18 0.08 -0.04 2.56 2.96 3dxyA1 MET 137 HE3 0.17 -0.01 -0.12 -0.04 2.10 2.10 3dxyA1 VAL 138 H 0.14 0.68 0.43 -0.55 8.24 8.93 3dxyA1 VAL 138 HA 0.03 0.29 0.99 -0.75 4.13 4.69 3dxyA1 VAL 138 HB -0.13 -0.04 0.15 -0.04 2.12 2.05 3dxyA1 VAL 138 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 3dxyA1 VAL 138 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 3dxyA1 GLN 139 H 0.00 0.72 0.46 -0.55 8.47 9.11 3dxyA1 GLN 139 HA -0.11 0.37 1.07 -0.75 4.36 4.94 3dxyA1 GLN 139 HB2 -0.30 -0.09 0.15 -0.04 2.15 1.87 3dxyA1 GLN 139 HB3 -1.44 -0.04 -0.01 -0.04 2.02 0.49 3dxyA1 GLN 139 HG2 0.05 0.03 -0.10 -0.04 2.40 2.35 3dxyA1 GLN 139 HG3 0.04 -0.02 -0.27 -0.04 2.39 2.10 3dxyA1 GLN 139 HE21 0.28 0.14 -0.06 -0.04 6.97 7.29 3dxyA1 GLN 139 HE22 0.40 -0.05 -0.15 -0.04 7.69 7.85 3dxyA1 LEU 140 H -0.25 0.63 0.27 -0.55 8.37 8.47 3dxyA1 LEU 140 HA -0.02 0.23 0.86 -0.75 4.35 4.66 3dxyA1 LEU 140 HB2 0.39 0.02 -0.14 -0.04 1.64 1.86 3dxyA1 LEU 140 HB3 0.17 -0.02 0.17 -0.04 1.64 1.92 3dxyA1 LEU 140 HG 0.09 0.01 -0.11 -0.04 1.64 1.60 3dxyA1 LEU 140 HD13 0.17 0.05 0.01 -0.04 0.93 1.11 3dxyA1 LEU 140 HD23 0.28 -0.02 -0.05 -0.04 0.89 1.05 3dxyA1 PHE 141 H -0.03 0.28 0.06 -0.55 8.34 8.09 3dxyA1 PHE 141 HA -0.30 0.05 0.93 -0.75 4.62 4.55 3dxyA1 PHE 141 HB2 0.12 -0.00 0.08 -0.04 3.15 3.31 3dxyA1 PHE 141 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 3dxyA1 PHE 141 HD2 -0.12 -0.03 -0.21 -0.04 7.28 6.88 3dxyA1 PHE 141 HE2 -0.70 0.09 -0.17 -0.04 7.38 6.57 3dxyA1 PHE 141 HZ -0.10 0.07 -0.19 -0.04 7.32 7.05 3dxyA1 PHE 142 H -0.53 0.56 0.30 -0.55 8.34 8.12 3dxyA1 PHE 142 HA 0.05 -0.00 0.45 -0.75 4.62 4.37 3dxyA1 PHE 142 HB2 0.08 0.10 0.02 -0.04 3.15 3.31 3dxyA1 PHE 142 HB3 -0.04 -0.05 0.15 -0.04 3.06 3.09 3dxyA1 PHE 142 HD2 0.06 -0.05 -0.14 -0.04 7.28 7.12 3dxyA1 PHE 142 HE2 0.06 0.05 -0.18 -0.04 7.38 7.27 3dxyA1 PHE 142 HZ 0.09 0.03 -0.15 -0.04 7.32 7.25 3dxyA1 PRO 143 HA 0.09 0.04 0.47 -0.51 4.44 4.53 3dxyA1 PRO 143 HB2 0.23 0.01 -0.05 -0.04 2.28 2.43 3dxyA1 PRO 143 HB3 0.10 0.01 0.03 -0.04 2.02 2.12 3dxyA1 PRO 143 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 3dxyA1 PRO 143 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.98 3dxyA1 PRO 143 HD2 -0.07 0.21 0.25 -0.04 3.68 4.02 3dxyA1 PRO 143 HD3 0.01 0.11 -0.36 -0.04 3.65 3.38 3dxyA1 ASP 144 H 0.01 0.04 0.17 -0.55 8.40 8.07 3dxyA1 ASP 144 HA -0.29 0.08 0.36 -0.75 4.63 4.03 3dxyA1 ASP 144 HB2 -0.11 0.03 0.14 -0.04 2.71 2.73 3dxyA1 ASP 144 HB3 -1.00 -0.03 0.07 -0.04 2.70 1.70 3dxyA1 PRO 145 HA -0.06 0.16 0.44 -0.51 4.44 4.48 3dxyA1 PRO 145 HB2 -0.38 -0.01 -0.05 -0.04 2.28 1.79 3dxyA1 PRO 145 HB3 0.10 -0.01 0.10 -0.04 2.02 2.17 3dxyA1 PRO 145 HG2 -0.92 -0.07 0.04 -0.04 2.03 1.03 3dxyA1 PRO 145 HG3 -0.31 0.04 0.06 -0.04 2.03 1.78 3dxyA1 PRO 145 HD2 -0.53 0.01 0.21 -0.04 3.68 3.33 3dxyA1 PRO 145 HD3 -0.19 0.24 0.13 -0.04 3.65 3.78 3dxyA1 TRP 146 H -0.81 0.04 -0.20 -0.55 7.97 6.45 3dxyA1 TRP 146 HA -0.25 -0.07 0.28 -0.75 4.62 3.82 3dxyA1 TRP 146 HB2 -0.26 0.14 -0.32 -0.04 3.23 2.75 3dxyA1 TRP 146 HB3 -0.09 0.01 -0.06 -0.04 3.23 3.05 3dxyA1 TRP 146 HD1 -0.20 0.12 -0.37 -0.04 7.22 6.72 3dxyA1 TRP 146 HE1 -0.13 0.03 -0.09 -0.04 10.20 9.96 3dxyA1 TRP 146 HE3 -0.21 -0.06 -0.01 -0.04 7.59 7.28 3dxyA1 TRP 146 HZ2 -0.16 -0.01 0.00 -0.04 7.44 7.23 3dxyA1 TRP 146 HZ3 -0.56 -0.00 -0.01 -0.04 7.13 6.52 3dxyA1 TRP 146 HH2 -0.24 0.01 0.00 -0.04 7.19 6.92 3dxyA1 HIS 147 H -0.55 0.03 -0.05 -0.55 8.41 7.30 3dxyA1 HIS 147 HA -0.26 0.12 0.18 -0.75 4.63 3.92 3dxyA1 HIS 147 HB2 -0.22 -0.05 0.04 -0.04 3.26 3.00 3dxyA1 HIS 147 HB3 -0.21 0.03 -0.01 -0.04 3.20 2.97 3dxyA1 HIS 147 HD2 -0.38 0.02 0.01 -0.04 6.97 6.57 3dxyA1 HIS 147 HE1 -0.92 0.00 -0.02 -0.04 7.75 6.77 3dxyA1 LYS 148 H 0.15 -0.02 -0.25 -0.55 8.42 7.75 3dxyA1 LYS 148 HA 0.05 0.09 0.45 -0.75 4.32 4.16 3dxyA1 LYS 148 HB2 -0.17 -0.02 0.02 -0.04 1.87 1.66 3dxyA1 LYS 148 HB3 -0.18 -0.08 0.00 -0.04 1.79 1.49 3dxyA1 LYS 148 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 3dxyA1 LYS 148 HG3 0.07 -0.05 0.01 -0.04 1.46 1.44 3dxyA1 LYS 148 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.57 3dxyA1 LYS 148 HD3 -0.13 0.02 -0.01 -0.04 1.68 1.52 3dxyA1 LYS 148 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.99 3dxyA1 LYS 148 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 3dxyA1 ALA 149 H 0.01 0.17 0.21 -0.55 8.40 8.24 3dxyA1 ALA 149 HA 0.00 0.16 0.42 -0.75 4.34 4.17 3dxyA1 ALA 149 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3dxyA1 ARG 150 H -0.13 0.05 -0.21 -0.55 8.46 7.63 3dxyA1 ARG 150 HA -0.09 0.12 0.40 -0.75 4.34 4.02 3dxyA1 ARG 150 HB2 -0.13 0.05 0.10 -0.04 1.90 1.88 3dxyA1 ARG 150 HB3 -0.13 0.00 0.08 -0.04 1.80 1.71 3dxyA1 ARG 150 HG2 -0.41 -0.11 -0.05 -0.04 1.67 1.05 3dxyA1 ARG 150 HG3 -0.74 0.04 -0.25 -0.04 1.67 0.68 3dxyA1 ARG 150 HD2 -0.12 0.04 -0.02 -0.04 3.22 3.08 3dxyA1 ARG 150 HD3 -0.14 0.00 -0.00 -0.04 3.22 3.04 3dxyA1 HIS 151 H -0.09 0.48 -0.62 -0.55 8.41 7.63 3dxyA1 HIS 151 HA -0.29 0.16 0.77 -0.75 4.63 4.53 3dxyA1 HIS 151 HB2 0.09 0.16 -0.03 -0.04 3.26 3.44 3dxyA1 HIS 151 HB3 -0.36 -0.06 0.10 -0.04 3.20 2.83 3dxyA1 HIS 151 HD2 0.31 -0.12 -0.04 -0.04 6.97 7.08 3dxyA1 HIS 151 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 3dxyA1 ASN 152 H -0.07 0.47 -0.21 -0.55 8.53 8.18 3dxyA1 ASN 152 HA -0.11 0.13 0.18 -0.75 4.76 4.21 3dxyA1 ASN 152 HB2 -0.15 -0.02 0.09 -0.04 2.88 2.76 3dxyA1 ASN 152 HB3 -0.06 0.09 0.19 -0.04 2.79 2.96 3dxyA1 ASN 152 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.89 3dxyA1 ASN 152 HD22 -0.06 0.53 0.19 -0.04 7.74 8.36 3dxyA1 LYS 153 H -0.14 0.12 -0.27 -0.55 8.42 7.56 3dxyA1 LYS 153 HA -0.10 0.14 0.45 -0.75 4.32 4.05 3dxyA1 LYS 153 HB2 -0.13 0.00 -0.02 -0.04 1.87 1.68 3dxyA1 LYS 153 HB3 -0.09 0.01 0.04 -0.04 1.79 1.71 3dxyA1 LYS 153 HG2 -0.07 -0.05 -0.02 -0.04 1.46 1.28 3dxyA1 LYS 153 HG3 -0.06 0.01 -0.00 -0.04 1.46 1.37 3dxyA1 LYS 153 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.63 3dxyA1 LYS 153 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 3dxyA1 LYS 153 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3dxyA1 LYS 153 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 3dxyA1 ARG 154 H -0.42 0.45 -0.36 -0.55 8.46 7.58 3dxyA1 ARG 154 HA -0.36 0.05 0.52 -0.75 4.34 3.79 3dxyA1 ARG 154 HB2 -2.02 0.14 0.03 -0.04 1.90 0.01 3dxyA1 ARG 154 HB3 -1.34 -0.11 0.05 -0.04 1.80 0.36 3dxyA1 ARG 154 HG2 -0.59 -0.01 -0.02 -0.04 1.67 1.00 3dxyA1 ARG 154 HG3 -0.66 -0.00 0.01 -0.04 1.67 0.98 3dxyA1 ARG 154 HD2 -2.42 -0.03 0.03 -0.04 3.22 0.75 3dxyA1 ARG 154 HD3 -1.46 -0.05 0.01 -0.04 3.22 1.68 3dxyA1 ARG 155 H -0.22 0.35 -0.35 -0.55 8.46 7.68 3dxyA1 ARG 155 HA 0.18 -0.00 0.43 -0.75 4.34 4.20 3dxyA1 ARG 155 HB2 -0.15 0.19 0.09 -0.04 1.90 1.99 3dxyA1 ARG 155 HB3 -0.21 -0.13 -0.02 -0.04 1.80 1.40 3dxyA1 ARG 155 HG2 -0.27 0.02 -0.15 -0.04 1.67 1.23 3dxyA1 ARG 155 HG3 -0.11 -0.00 -0.04 -0.04 1.67 1.48 3dxyA1 ARG 155 HD2 -1.23 -0.13 0.01 -0.04 3.22 1.82 3dxyA1 ARG 155 HD3 -0.32 0.21 -0.01 -0.04 3.22 3.05 3dxyA1 ILE 156 H 0.17 0.08 0.13 -0.55 8.25 8.07 3dxyA1 ILE 156 HA -0.13 0.13 0.20 -0.75 4.18 3.63 3dxyA1 ILE 156 HB -0.09 0.01 0.12 -0.04 1.89 1.89 3dxyA1 ILE 156 HG12 -1.80 -0.00 -0.04 -0.04 1.49 -0.39 3dxyA1 ILE 156 HG13 -0.47 0.03 0.06 -0.04 1.21 0.80 3dxyA1 ILE 156 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.74 3dxyA1 ILE 156 HD13 -0.28 -0.03 -0.00 -0.04 0.88 0.53 3dxyA1 VAL 157 H 0.32 0.05 -0.25 -0.55 8.24 7.82 3dxyA1 VAL 157 HA 0.37 0.04 0.48 -0.75 4.13 4.27 3dxyA1 VAL 157 HB 0.35 0.01 0.07 -0.04 2.12 2.50 3dxyA1 VAL 157 HG13 0.09 0.00 -0.14 -0.04 0.97 0.88 3dxyA1 VAL 157 HG23 0.15 -0.01 -0.05 -0.04 0.95 1.00 3dxyA1 GLN 158 H 0.32 0.27 0.32 -0.55 8.47 8.83 3dxyA1 GLN 158 HA 0.19 0.17 0.58 -0.75 4.36 4.55 3dxyA1 GLN 158 HB2 0.16 -0.12 -0.02 -0.04 2.15 2.13 3dxyA1 GLN 158 HB3 0.14 -0.06 0.10 -0.04 2.02 2.16 3dxyA1 GLN 158 HG2 0.14 0.12 -0.64 -0.04 2.40 1.98 3dxyA1 GLN 158 HG3 0.08 0.01 -0.08 -0.04 2.39 2.36 3dxyA1 GLN 158 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 3dxyA1 GLN 158 HE22 0.02 0.30 -0.08 -0.04 7.69 7.90 3dxyA1 VAL 159 H 0.10 0.21 0.11 -0.55 8.24 8.11 3dxyA1 VAL 159 HA 0.09 0.08 0.27 -0.75 4.13 3.81 3dxyA1 VAL 159 HB 0.07 0.02 0.14 -0.04 2.12 2.31 3dxyA1 VAL 159 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 3dxyA1 VAL 159 HG23 0.04 0.04 0.05 -0.04 0.95 1.03 3dxyA1 PRO 160 HA 0.08 0.10 0.40 -0.51 4.44 4.50 3dxyA1 PRO 160 HB2 0.13 0.02 0.02 -0.04 2.28 2.41 3dxyA1 PRO 160 HB3 0.10 0.08 0.06 -0.04 2.02 2.21 3dxyA1 PRO 160 HG2 0.08 0.08 0.04 -0.04 2.03 2.19 3dxyA1 PRO 160 HG3 0.07 0.08 0.05 -0.04 2.03 2.18 3dxyA1 PRO 160 HD2 0.12 0.08 -0.04 -0.04 3.68 3.80 3dxyA1 PRO 160 HD3 0.08 0.09 0.14 -0.04 3.65 3.92 3dxyA1 PHE 161 H 0.27 0.17 -0.22 -0.55 8.34 8.01 3dxyA1 PHE 161 HA 0.03 0.04 0.47 -0.75 4.62 4.41 3dxyA1 PHE 161 HB2 0.08 -0.00 0.14 -0.04 3.15 3.32 3dxyA1 PHE 161 HB3 0.11 0.02 0.24 -0.04 3.06 3.38 3dxyA1 PHE 161 HD2 0.11 -0.03 -0.07 -0.04 7.28 7.25 3dxyA1 PHE 161 HE2 0.18 -0.04 -0.13 -0.04 7.38 7.35 3dxyA1 PHE 161 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.23 3dxyA1 ALA 162 H 0.23 0.63 -0.05 -0.55 8.40 8.65 3dxyA1 ALA 162 HA 0.02 0.01 0.37 -0.75 4.34 3.98 3dxyA1 ALA 162 HB3 0.21 0.02 -0.02 -0.04 1.41 1.58 3dxyA1 GLU 163 H 0.06 0.61 -0.15 -0.55 8.60 8.58 3dxyA1 GLU 163 HA -0.02 0.00 0.48 -0.75 4.29 4.00 3dxyA1 GLU 163 HB2 0.02 0.00 0.12 -0.04 2.09 2.20 3dxyA1 GLU 163 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 3dxyA1 GLU 163 HG2 0.07 0.00 0.01 -0.04 2.34 2.37 3dxyA1 GLU 163 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.17 3dxyA1 LEU 164 H -0.07 0.54 -0.13 -0.55 8.37 8.16 3dxyA1 LEU 164 HA -0.10 0.06 0.41 -0.75 4.35 3.96 3dxyA1 LEU 164 HB2 -0.09 0.02 0.11 -0.04 1.64 1.63 3dxyA1 LEU 164 HB3 -0.23 0.07 0.21 -0.04 1.64 1.66 3dxyA1 LEU 164 HG -0.26 0.00 -0.25 -0.04 1.64 1.09 3dxyA1 LEU 164 HD13 -0.25 0.01 -0.09 -0.04 0.93 0.56 3dxyA1 LEU 164 HD23 -0.42 -0.02 -0.01 -0.04 0.89 0.40 3dxyA1 VAL 165 H -0.42 0.60 -0.10 -0.55 8.24 7.77 3dxyA1 VAL 165 HA -0.33 0.01 0.36 -0.75 4.13 3.42 3dxyA1 VAL 165 HB -0.59 0.11 0.10 -0.04 2.12 1.69 3dxyA1 VAL 165 HG13 -0.89 -0.01 -0.19 -0.04 0.97 -0.16 3dxyA1 VAL 165 HG23 -1.07 0.01 -0.03 -0.04 0.95 -0.18 3dxyA1 LYS 166 H -0.10 0.43 -0.32 -0.55 8.42 7.87 3dxyA1 LYS 166 HA -0.09 -0.01 0.28 -0.75 4.32 3.75 3dxyA1 LYS 166 HB2 -0.50 0.04 0.09 -0.04 1.87 1.45 3dxyA1 LYS 166 HB3 -0.24 0.08 0.10 -0.04 1.79 1.70 3dxyA1 LYS 166 HG2 -0.27 0.01 -0.13 -0.04 1.46 1.02 3dxyA1 LYS 166 HG3 -0.49 -0.04 0.00 -0.04 1.46 0.89 3dxyA1 LYS 166 HD2 -0.50 0.13 -0.22 -0.04 1.69 1.06 3dxyA1 LYS 166 HD3 -1.64 -0.06 -0.25 -0.04 1.68 -0.31 3dxyA1 LYS 166 HE2 -0.25 0.20 -0.08 -0.04 2.99 2.82 3dxyA1 LYS 166 HE3 -0.28 -0.07 -0.04 -0.04 2.99 2.57 3dxyA1 SER 167 H -0.11 0.44 -0.29 -0.55 8.46 7.96 3dxyA1 SER 167 HA -0.07 0.03 0.33 -0.75 4.49 4.02 3dxyA1 SER 167 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.90 3dxyA1 SER 167 HB3 -0.06 0.01 0.12 -0.04 3.93 3.97 3dxyA1 LYS 168 H -0.09 0.40 -0.49 -0.55 8.42 7.68 3dxyA1 LYS 168 HA -0.02 0.01 0.76 -0.75 4.32 4.32 3dxyA1 LYS 168 HB2 -0.08 0.05 0.02 -0.04 1.87 1.83 3dxyA1 LYS 168 HB3 0.00 -0.06 0.02 -0.04 1.79 1.72 3dxyA1 LYS 168 HG2 -0.10 0.23 -0.03 -0.04 1.46 1.52 3dxyA1 LYS 168 HG3 -0.05 -0.11 -0.06 -0.04 1.46 1.20 3dxyA1 LYS 168 HD2 -0.01 0.16 -0.46 -0.04 1.69 1.34 3dxyA1 LYS 168 HD3 -0.03 -0.13 -0.46 -0.04 1.68 1.02 3dxyA1 LYS 168 HE2 -0.05 -0.13 -0.12 -0.04 2.99 2.65 3dxyA1 LYS 168 HE3 -0.04 0.16 -0.04 -0.04 2.99 3.02 3dxyA1 LEU 169 H -0.05 0.42 -0.15 -0.55 8.37 8.04 3dxyA1 LEU 169 HA -0.00 0.07 0.68 -0.75 4.35 4.34 3dxyA1 LEU 169 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 3dxyA1 LEU 169 HB3 0.03 0.10 -0.06 -0.04 1.64 1.67 3dxyA1 LEU 169 HG -0.03 0.10 -0.15 -0.04 1.64 1.51 3dxyA1 LEU 169 HD13 0.19 -0.02 -0.32 -0.04 0.93 0.73 3dxyA1 LEU 169 HD23 0.04 -0.04 -0.32 -0.04 0.89 0.53 3dxyA1 GLN 170 H 0.01 0.59 0.12 -0.55 8.47 8.64 3dxyA1 GLN 170 HA 0.00 0.04 0.62 -0.75 4.36 4.27 3dxyA1 GLN 170 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 3dxyA1 GLN 170 HB3 0.00 0.09 -0.10 -0.04 2.02 1.98 3dxyA1 GLN 170 HG2 0.01 0.09 0.05 -0.04 2.40 2.50 3dxyA1 GLN 170 HG3 0.01 0.14 -0.30 -0.04 2.39 2.19 3dxyA1 GLN 170 HE21 -0.02 -0.06 -0.08 -0.04 6.97 6.77 3dxyA1 GLN 170 HE22 -0.00 0.10 -0.12 -0.04 7.69 7.62 3dxyA1 LEU 171 H -0.00 0.09 0.12 -0.55 8.37 8.03 3dxyA1 LEU 171 HA 0.00 0.10 0.48 -0.75 4.35 4.18 3dxyA1 LEU 171 HB2 0.00 -0.03 0.15 -0.04 1.64 1.71 3dxyA1 LEU 171 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 3dxyA1 LEU 171 HG -0.01 0.02 0.01 -0.04 1.64 1.61 3dxyA1 LEU 171 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 3dxyA1 LEU 171 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.61 3dxyA1 GLY 172 H 0.03 0.70 0.34 -0.55 8.43 8.96 3dxyA1 GLY 172 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 3dxyA1 GLY 172 HA3 0.02 0.06 0.64 -0.51 4.01 4.22 3dxyA1 GLY 173 H 0.03 0.55 -0.44 -0.55 8.43 8.02 3dxyA1 GLY 173 HA2 0.05 0.19 0.68 -0.51 4.01 4.41 3dxyA1 GLY 173 HA3 0.05 0.06 0.34 -0.51 4.01 3.95 3dxyA1 VAL 174 H 0.10 0.43 0.36 -0.55 8.24 8.57 3dxyA1 VAL 174 HA 0.20 0.30 1.13 -0.75 4.13 5.01 3dxyA1 VAL 174 HB 0.12 -0.01 0.10 -0.04 2.12 2.29 3dxyA1 VAL 174 HG13 0.14 -0.05 -0.32 -0.04 0.97 0.70 3dxyA1 VAL 174 HG23 0.07 0.03 -0.22 -0.04 0.95 0.80 3dxyA1 PHE 175 H 0.36 0.69 0.32 -0.55 8.34 9.16 3dxyA1 PHE 175 HA 0.10 0.19 0.96 -0.75 4.62 5.11 3dxyA1 PHE 175 HB2 0.15 0.05 0.01 -0.04 3.15 3.31 3dxyA1 PHE 175 HB3 -0.05 -0.04 0.18 -0.04 3.06 3.10 3dxyA1 PHE 175 HD2 -0.10 0.15 -0.04 -0.04 7.28 7.25 3dxyA1 PHE 175 HE2 0.03 -0.04 -0.18 -0.04 7.38 7.14 3dxyA1 PHE 175 HZ 0.29 -0.07 -0.14 -0.04 7.32 7.37 3dxyA1 HIS 176 H 0.43 0.80 0.33 -0.55 8.41 9.42 3dxyA1 HIS 176 HA 0.06 0.28 1.12 -0.75 4.63 5.34 3dxyA1 HIS 176 HB2 0.16 -0.02 -0.04 -0.04 3.26 3.32 3dxyA1 HIS 176 HB3 0.21 0.01 0.16 -0.04 3.20 3.53 3dxyA1 HIS 176 HD2 0.12 0.27 0.04 -0.04 6.97 7.36 3dxyA1 HIS 176 HE1 -0.00 0.00 -0.16 -0.04 7.75 7.55 3dxyA1 MET 177 H 0.11 0.58 0.37 -0.55 8.47 8.98 3dxyA1 MET 177 HA -0.01 0.22 1.01 -0.75 4.52 4.99 3dxyA1 MET 177 HB2 -0.15 0.05 0.16 -0.04 2.15 2.17 3dxyA1 MET 177 HB3 -0.41 -0.03 -0.03 -0.04 2.03 1.51 3dxyA1 MET 177 HG2 -0.14 0.04 0.10 -0.04 2.63 2.59 3dxyA1 MET 177 HG3 -0.11 -0.04 -0.15 -0.04 2.56 2.22 3dxyA1 MET 177 HE3 -1.08 0.00 -0.16 -0.04 2.10 0.81 3dxyA1 ALA 178 H -0.05 0.54 0.48 -0.55 8.40 8.83 3dxyA1 ALA 178 HA -0.05 0.39 0.94 -0.75 4.34 4.87 3dxyA1 ALA 178 HB3 -0.39 -0.02 -0.01 -0.04 1.41 0.94 3dxyA1 THR 179 H 0.01 0.65 0.37 -0.55 8.28 8.77 3dxyA1 THR 179 HA -0.07 0.10 0.74 -0.75 4.39 4.40 3dxyA1 THR 179 HB -0.15 0.15 -0.09 -0.04 4.32 4.19 3dxyA1 THR 179 HG23 0.01 0.00 -0.13 -0.04 1.22 1.05 3dxyA1 ASP 180 H 0.41 0.19 0.17 -0.55 8.40 8.62 3dxyA1 ASP 180 HA 0.57 0.30 1.03 -0.75 4.63 5.78 3dxyA1 ASP 180 HB2 0.27 0.15 0.30 -0.04 2.71 3.39 3dxyA1 ASP 180 HB3 0.34 -0.04 0.11 -0.04 2.70 3.07 3dxyA1 TRP 181 H 0.35 0.06 -0.19 -0.55 7.97 7.65 3dxyA1 TRP 181 HA -0.00 0.24 0.94 -0.75 4.62 5.05 3dxyA1 TRP 181 HB2 0.15 0.02 -0.02 -0.04 3.23 3.34 3dxyA1 TRP 181 HB3 0.16 -0.05 0.18 -0.04 3.23 3.48 3dxyA1 TRP 181 HD1 0.10 -0.06 -0.04 -0.04 7.22 7.18 3dxyA1 TRP 181 HE1 0.04 0.13 -0.00 -0.04 10.20 10.32 3dxyA1 TRP 181 HE3 -0.04 0.09 0.04 -0.04 7.59 7.65 3dxyA1 TRP 181 HZ2 -0.17 0.05 0.02 -0.04 7.44 7.30 3dxyA1 TRP 181 HZ3 -0.22 0.04 0.04 -0.04 7.13 6.95 3dxyA1 TRP 181 HH2 -0.29 0.02 0.02 -0.04 7.19 6.90 3dxyA1 GLU 182 H -0.73 0.28 0.07 -0.55 8.60 7.67 3dxyA1 GLU 182 HA -1.64 0.01 0.20 -0.75 4.29 2.10 3dxyA1 GLU 182 HB2 -0.98 0.06 0.07 -0.04 2.09 1.19 3dxyA1 GLU 182 HB3 -0.60 0.07 0.06 -0.04 1.99 1.48 3dxyA1 GLU 182 HG2 -0.45 -0.01 -0.14 -0.04 2.34 1.70 3dxyA1 GLU 182 HG3 -1.15 -0.05 0.00 -0.04 2.34 1.10 3dxyA1 PRO 183 HA -0.14 0.08 0.50 -0.51 4.44 4.38 3dxyA1 PRO 183 HB2 0.15 0.08 -0.01 -0.04 2.28 2.46 3dxyA1 PRO 183 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 3dxyA1 PRO 183 HG2 -0.51 0.08 0.04 -0.04 2.03 1.61 3dxyA1 PRO 183 HG3 -0.37 0.07 0.05 -0.04 2.03 1.74 3dxyA1 PRO 183 HD2 -1.91 0.02 -0.10 -0.04 3.68 1.64 3dxyA1 PRO 183 HD3 -0.94 0.09 0.11 -0.04 3.65 2.87 3dxyA1 TYR 184 H 0.29 0.19 -0.28 -0.55 8.29 7.94 3dxyA1 TYR 184 HA 0.17 0.11 0.55 -0.75 4.56 4.63 3dxyA1 TYR 184 HB2 0.37 0.04 0.11 -0.04 3.06 3.55 3dxyA1 TYR 184 HB3 0.18 -0.02 0.11 -0.04 2.98 3.21 3dxyA1 TYR 184 HD2 0.18 -0.07 0.07 -0.04 7.15 7.29 3dxyA1 TYR 184 HE2 0.17 0.10 -0.19 -0.04 6.85 6.89 3dxyA1 ALA 185 H -0.15 0.47 -0.05 -0.55 8.40 8.13 3dxyA1 ALA 185 HA -0.05 0.00 0.34 -0.75 4.34 3.88 3dxyA1 ALA 185 HB3 -0.59 0.02 -0.00 -0.04 1.41 0.79 3dxyA1 GLU 186 H -0.12 0.62 -0.18 -0.55 8.60 8.38 3dxyA1 GLU 186 HA 0.09 0.02 0.40 -0.75 4.29 4.05 3dxyA1 GLU 186 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 3dxyA1 GLU 186 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 3dxyA1 GLU 186 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.32 3dxyA1 GLU 186 HG3 -0.15 0.04 0.02 -0.04 2.34 2.21 3dxyA1 HIS 187 H 0.21 0.45 -0.18 -0.55 8.41 8.34 3dxyA1 HIS 187 HA 0.07 0.02 0.48 -0.75 4.63 4.44 3dxyA1 HIS 187 HB2 0.12 0.03 0.15 -0.04 3.26 3.52 3dxyA1 HIS 187 HB3 0.29 0.08 0.22 -0.04 3.20 3.75 3dxyA1 HIS 187 HD2 0.38 -0.05 -0.08 -0.04 6.97 7.18 3dxyA1 HIS 187 HE1 0.06 -0.07 0.01 -0.04 7.75 7.71 3dxyA1 MET 188 H 0.14 0.77 -0.04 -0.55 8.47 8.80 3dxyA1 MET 188 HA -0.10 -0.01 0.38 -0.75 4.52 4.03 3dxyA1 MET 188 HB2 -0.01 0.16 0.10 -0.04 2.15 2.36 3dxyA1 MET 188 HB3 -0.10 -0.07 -0.08 -0.04 2.03 1.74 3dxyA1 MET 188 HG2 -0.18 -0.08 -0.02 -0.04 2.63 2.31 3dxyA1 MET 188 HG3 -0.18 0.17 0.00 -0.04 2.56 2.51 3dxyA1 MET 188 HE3 -0.76 -0.01 -0.11 -0.04 2.10 1.18 3dxyA1 LEU 189 H 0.04 0.56 -0.27 -0.55 8.37 8.14 3dxyA1 LEU 189 HA 0.03 -0.01 0.37 -0.75 4.35 3.98 3dxyA1 LEU 189 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 3dxyA1 LEU 189 HB3 0.02 0.12 0.14 -0.04 1.64 1.89 3dxyA1 LEU 189 HG -0.01 0.00 -0.15 -0.04 1.64 1.44 3dxyA1 LEU 189 HD13 0.05 0.04 0.07 -0.04 0.93 1.05 3dxyA1 LEU 189 HD23 -0.21 0.00 0.03 -0.04 0.89 0.67 3dxyA1 GLU 190 H -0.04 0.51 -0.17 -0.55 8.60 8.35 3dxyA1 GLU 190 HA -0.02 0.02 0.38 -0.75 4.29 3.92 3dxyA1 GLU 190 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 3dxyA1 GLU 190 HB3 -0.06 0.08 0.17 -0.04 1.99 2.14 3dxyA1 GLU 190 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.08 3dxyA1 GLU 190 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3dxyA1 VAL 191 H -0.22 0.67 -0.10 -0.55 8.24 8.04 3dxyA1 VAL 191 HA -0.08 -0.01 0.34 -0.75 4.13 3.62 3dxyA1 VAL 191 HB -0.20 0.11 0.06 -0.04 2.12 2.06 3dxyA1 VAL 191 HG13 -0.00 -0.04 -0.40 -0.04 0.97 0.48 3dxyA1 VAL 191 HG23 -0.36 0.05 -0.07 -0.04 0.95 0.53 3dxyA1 MET 192 H -0.24 0.67 -0.14 -0.55 8.47 8.21 3dxyA1 MET 192 HA -0.33 0.01 0.20 -0.75 4.52 3.64 3dxyA1 MET 192 HB2 -0.88 0.07 0.05 -0.04 2.15 1.35 3dxyA1 MET 192 HB3 -2.10 -0.04 -0.06 -0.04 2.03 -0.22 3dxyA1 MET 192 HG2 -0.38 0.12 0.03 -0.04 2.63 2.35 3dxyA1 MET 192 HG3 -0.69 -0.07 -0.09 -0.04 2.56 1.66 3dxyA1 MET 192 HE3 -1.31 0.01 -0.08 -0.04 2.10 0.67 3dxyA1 SER 193 H -0.10 0.60 -0.20 -0.55 8.46 8.22 3dxyA1 SER 193 HA 0.14 0.00 0.42 -0.75 4.49 4.29 3dxyA1 SER 193 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 3dxyA1 SER 193 HB3 0.06 0.00 0.08 -0.04 3.93 4.04 3dxyA1 SER 194 H -0.02 0.43 -0.53 -0.55 8.46 7.79 3dxyA1 SER 194 HA 0.03 0.09 0.59 -0.75 4.49 4.45 3dxyA1 SER 194 HB2 0.02 -0.11 0.13 -0.04 3.95 3.95 3dxyA1 SER 194 HB3 0.00 0.11 0.10 -0.04 3.93 4.10 3dxyA1 ILE 195 H 0.06 0.39 -0.35 -0.55 8.25 7.81 3dxyA1 ILE 195 HA 0.06 0.07 0.76 -0.75 4.18 4.32 3dxyA1 ILE 195 HB 0.27 0.08 0.09 -0.04 1.89 2.28 3dxyA1 ILE 195 HG12 0.07 -0.04 -0.09 -0.04 1.49 1.40 3dxyA1 ILE 195 HG13 0.06 0.09 -0.16 -0.04 1.21 1.16 3dxyA1 ILE 195 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 3dxyA1 ILE 195 HD13 0.14 -0.05 -0.15 -0.04 0.88 0.77 3dxyA1 ASP 196 H 0.06 0.14 0.18 -0.55 8.40 8.24 3dxyA1 ASP 196 HA 0.09 0.07 0.54 -0.75 4.63 4.57 3dxyA1 ASP 196 HB2 0.13 0.06 0.16 -0.04 2.71 3.02 3dxyA1 ASP 196 HB3 0.06 0.03 0.16 -0.04 2.70 2.91 3dxyA1 GLY 197 H 0.05 0.14 0.14 -0.55 8.43 8.21 3dxyA1 GLY 197 HA2 -0.01 0.14 0.13 -0.51 4.01 3.76 3dxyA1 GLY 197 HA3 -0.09 0.16 0.73 -0.51 4.01 4.30 3dxyA1 TYR 198 H 0.15 0.45 -0.14 -0.55 8.29 8.20 3dxyA1 TYR 198 HA 0.14 0.29 0.89 -0.75 4.56 5.12 3dxyA1 TYR 198 HB2 0.04 0.23 0.12 -0.04 3.06 3.40 3dxyA1 TYR 198 HB3 0.23 -0.09 -0.13 -0.04 2.98 2.94 3dxyA1 TYR 198 HD2 0.07 0.06 -0.20 -0.04 7.15 7.03 3dxyA1 TYR 198 HE2 0.10 -0.03 -0.19 -0.04 6.85 6.68 3dxyA1 LYS 199 H 0.30 0.76 0.21 -0.55 8.42 9.14 3dxyA1 LYS 199 HA 0.15 0.14 0.88 -0.75 4.32 4.73 3dxyA1 LYS 199 HB2 0.08 -0.00 -0.05 -0.04 1.87 1.86 3dxyA1 LYS 199 HB3 0.09 -0.02 0.09 -0.04 1.79 1.91 3dxyA1 LYS 199 HG2 -0.01 0.07 -0.35 -0.04 1.46 1.13 3dxyA1 LYS 199 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.44 3dxyA1 LYS 199 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3dxyA1 LYS 199 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3dxyA1 LYS 199 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 3dxyA1 LYS 199 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 3dxyA1 ASN 200 H 0.00 0.19 0.11 -0.55 8.53 8.29 3dxyA1 ASN 200 HA -1.29 0.07 0.60 -0.75 4.76 3.38 3dxyA1 ASN 200 HB2 -0.20 0.07 0.08 -0.04 2.88 2.79 3dxyA1 ASN 200 HB3 -0.21 0.03 0.11 -0.04 2.79 2.68 3dxyA1 ASN 200 HD21 -0.20 0.21 -0.26 -0.04 7.03 6.73 3dxyA1 ASN 200 HD22 -0.08 0.11 -0.17 -0.04 7.74 7.56 3dxyA1 LEU 201 H -0.43 0.61 0.40 -0.55 8.37 8.40 3dxyA1 LEU 201 HA -0.11 0.18 0.58 -0.75 4.35 4.24 3dxyA1 LEU 201 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.47 3dxyA1 LEU 201 HB3 -0.08 -0.02 0.07 -0.04 1.64 1.57 3dxyA1 LEU 201 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 3dxyA1 LEU 201 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 3dxyA1 LEU 201 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3dxyA1 SER 202 H -0.28 0.03 -0.25 -0.55 8.46 7.42 3dxyA1 SER 202 HA -0.08 0.11 0.50 -0.75 4.49 4.26 3dxyA1 SER 202 HB2 -0.12 0.08 -0.52 -0.04 3.95 3.35 3dxyA1 SER 202 HB3 -0.17 -0.00 -0.21 -0.04 3.93 3.50 3dxyA1 GLU 203 H -0.04 0.19 0.21 -0.55 8.60 8.41 3dxyA1 GLU 203 HA -0.04 0.20 0.46 -0.75 4.29 4.15 3dxyA1 GLU 203 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 3dxyA1 GLU 203 HB3 -0.02 0.03 0.12 -0.04 1.99 2.09 3dxyA1 GLU 203 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 3dxyA1 GLU 203 HG3 -0.03 0.02 0.12 -0.04 2.34 2.41 3dxyA1 SER 204 H -0.03 0.01 -0.25 -0.55 8.46 7.64 3dxyA1 SER 204 HA -0.01 0.29 0.81 -0.75 4.49 4.82 3dxyA1 SER 204 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 3dxyA1 SER 204 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 3dxyA1 ASN 205 H -0.06 0.38 -0.53 -0.55 8.53 7.77 3dxyA1 ASN 205 HA -0.08 0.00 0.22 -0.75 4.76 4.14 3dxyA1 ASN 205 HB2 -0.03 0.15 -0.09 -0.04 2.88 2.87 3dxyA1 ASN 205 HB3 -0.02 0.00 0.14 -0.04 2.79 2.87 3dxyA1 ASN 205 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 3dxyA1 ASN 205 HD22 -0.01 0.01 -0.15 -0.04 7.74 7.55 3dxyA1 ASP 206 H -0.12 -0.08 -0.52 -0.55 8.40 7.14 3dxyA1 ASP 206 HA -0.28 0.21 0.68 -0.75 4.63 4.48 3dxyA1 ASP 206 HB2 -1.00 -0.03 0.03 -0.04 2.71 1.67 3dxyA1 ASP 206 HB3 -0.24 0.14 -0.03 -0.04 2.70 2.53 3dxyA1 TYR 207 H -0.05 0.15 0.15 -0.55 8.29 7.98 3dxyA1 TYR 207 HA 0.06 0.24 0.87 -0.75 4.56 4.98 3dxyA1 TYR 207 HB2 0.10 -0.03 0.04 -0.04 3.06 3.13 3dxyA1 TYR 207 HB3 0.14 0.09 0.15 -0.04 2.98 3.32 3dxyA1 TYR 207 HD2 0.21 0.06 -0.12 -0.04 7.15 7.26 3dxyA1 TYR 207 HE2 0.15 0.06 -0.13 -0.04 6.85 6.89 3dxyA1 VAL 208 H 0.13 0.62 0.27 -0.55 8.24 8.71 3dxyA1 VAL 208 HA 0.01 0.15 1.03 -0.75 4.13 4.57 3dxyA1 VAL 208 HB -0.05 0.16 -0.00 -0.04 2.12 2.18 3dxyA1 VAL 208 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.59 3dxyA1 VAL 208 HG23 -0.06 0.02 -0.33 -0.04 0.95 0.54 3dxyA1 PRO 209 HA -0.02 -0.00 0.55 -0.51 4.44 4.45 3dxyA1 PRO 209 HB2 -0.04 0.14 -0.08 -0.04 2.28 2.25 3dxyA1 PRO 209 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3dxyA1 PRO 209 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 3dxyA1 PRO 209 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 3dxyA1 PRO 209 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 3dxyA1 PRO 209 HD3 -0.00 0.10 0.19 -0.04 3.65 3.89 3dxyA1 ARG 210 H -0.11 0.04 0.14 -0.55 8.46 7.98 3dxyA1 ARG 210 HA -0.03 0.05 0.39 -0.75 4.34 4.00 3dxyA1 ARG 210 HB2 -0.10 -0.08 0.08 -0.04 1.90 1.76 3dxyA1 ARG 210 HB3 -0.11 -0.06 0.10 -0.04 1.80 1.68 3dxyA1 ARG 210 HG2 -0.03 0.30 -0.25 -0.04 1.67 1.64 3dxyA1 ARG 210 HG3 -0.05 -0.07 -0.06 -0.04 1.67 1.45 3dxyA1 ARG 210 HD2 -0.04 0.21 -0.22 -0.04 3.22 3.12 3dxyA1 ARG 210 HD3 -0.07 -0.15 -0.09 -0.04 3.22 2.86 3dxyA1 PRO 211 HA -0.03 0.15 0.61 -0.51 4.44 4.66 3dxyA1 PRO 211 HB2 0.01 -0.11 -0.00 -0.04 2.28 2.14 3dxyA1 PRO 211 HB3 -0.07 0.11 0.04 -0.04 2.02 2.06 3dxyA1 PRO 211 HG2 0.15 -0.11 -0.13 -0.04 2.03 1.90 3dxyA1 PRO 211 HG3 -0.27 0.06 -0.05 -0.04 2.03 1.72 3dxyA1 PRO 211 HD2 0.07 0.03 0.13 -0.04 3.68 3.87 3dxyA1 PRO 211 HD3 -0.16 0.23 0.12 -0.04 3.65 3.80 3dxyA1 ALA 212 H 0.01 0.17 0.09 -0.55 8.40 8.12 3dxyA1 ALA 212 HA 0.00 0.11 0.25 -0.75 4.34 3.94 3dxyA1 ALA 212 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3dxyA1 SER 213 H 0.07 -0.00 -0.46 -0.55 8.46 7.52 3dxyA1 SER 213 HA 0.09 0.12 0.24 -0.75 4.49 4.18 3dxyA1 SER 213 HB2 0.21 0.00 0.00 -0.04 3.95 4.12 3dxyA1 SER 213 HB3 0.12 0.03 -0.03 -0.04 3.93 4.01 3dxyA1 ARG 214 H 0.07 0.47 -0.52 -0.55 8.46 7.92 3dxyA1 ARG 214 HA -0.03 0.15 0.70 -0.75 4.34 4.41 3dxyA1 ARG 214 HB2 -0.51 -0.05 -0.11 -0.04 1.90 1.18 3dxyA1 ARG 214 HB3 -0.12 0.01 0.00 -0.04 1.80 1.65 3dxyA1 ARG 214 HG2 -0.23 0.25 -0.41 -0.04 1.67 1.23 3dxyA1 ARG 214 HG3 -0.92 -0.06 -0.07 -0.04 1.67 0.58 3dxyA1 ARG 214 HD2 -0.52 -0.08 -0.13 -0.04 3.22 2.44 3dxyA1 ARG 214 HD3 -1.24 -0.04 -0.14 -0.04 3.22 1.76 3dxyA1 PRO 215 HA -0.01 0.09 0.36 -0.51 4.44 4.37 3dxyA1 PRO 215 HB2 0.02 -0.01 -0.13 -0.04 2.28 2.12 3dxyA1 PRO 215 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 3dxyA1 PRO 215 HG2 0.05 -0.09 -0.06 -0.04 2.03 1.89 3dxyA1 PRO 215 HG3 0.02 0.13 -0.03 -0.04 2.03 2.11 3dxyA1 PRO 215 HD2 0.05 -0.04 0.08 -0.04 3.68 3.73 3dxyA1 PRO 215 HD3 0.07 0.26 -0.03 -0.04 3.65 3.91 3dxyA1 VAL 216 H -0.02 0.11 0.12 -0.55 8.24 7.90 3dxyA1 VAL 216 HA -0.00 0.01 0.47 -0.75 4.13 3.85 3dxyA1 VAL 216 HB -0.03 -0.00 0.09 -0.04 2.12 2.14 3dxyA1 VAL 216 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 3dxyA1 VAL 216 HG23 -0.04 0.01 0.04 -0.04 0.95 0.91 3dxyA1 THR 217 H 0.02 0.09 0.15 -0.55 8.28 7.98 3dxyA1 THR 217 HA -0.09 0.25 0.83 -0.75 4.39 4.62 3dxyA1 THR 217 HB -0.25 -0.08 0.12 -0.04 4.32 4.07 3dxyA1 THR 217 HG23 0.06 0.05 -0.12 -0.04 1.22 1.17 3dxyA1 LYS 218 H -0.44 0.15 0.14 -0.55 8.42 7.72 3dxyA1 LYS 218 HA -0.18 0.21 0.48 -0.75 4.32 4.08 3dxyA1 LYS 218 HB2 -0.25 0.06 0.12 -0.04 1.87 1.77 3dxyA1 LYS 218 HB3 -0.28 0.01 0.11 -0.04 1.79 1.60 3dxyA1 LYS 218 HG2 -0.56 -0.00 0.03 -0.04 1.46 0.89 3dxyA1 LYS 218 HG3 -1.44 -0.10 -0.01 -0.04 1.46 -0.14 3dxyA1 LYS 218 HD2 -0.54 -0.02 -0.09 -0.04 1.69 0.99 3dxyA1 LYS 218 HD3 -0.33 0.05 -0.23 -0.04 1.68 1.13 3dxyA1 LYS 218 HE2 -0.18 0.02 0.01 -0.04 2.99 2.79 3dxyA1 LYS 218 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.74 3dxyA1 PHE 219 H -0.40 -0.03 -0.34 -0.55 8.34 7.02 3dxyA1 PHE 219 HA -0.01 0.14 0.50 -0.75 4.62 4.50 3dxyA1 PHE 219 HB2 -0.03 -0.02 -0.07 -0.04 3.15 2.98 3dxyA1 PHE 219 HB3 0.05 0.08 0.13 -0.04 3.06 3.27 3dxyA1 PHE 219 HD2 -0.33 0.04 -0.02 -0.04 7.28 6.93 3dxyA1 PHE 219 HE2 -0.29 0.02 -0.01 -0.04 7.38 7.06 3dxyA1 PHE 219 HZ -0.15 0.00 0.00 -0.04 7.32 7.14 3dxyA1 GLU 220 H -0.00 0.25 -0.60 -0.55 8.60 7.70 3dxyA1 GLU 220 HA 0.06 0.36 0.78 -0.75 4.29 4.73 3dxyA1 GLU 220 HB2 0.02 0.14 0.11 -0.04 2.09 2.32 3dxyA1 GLU 220 HB3 0.01 -0.06 -0.09 -0.04 1.99 1.81 3dxyA1 GLU 220 HG2 0.04 0.01 -0.18 -0.04 2.34 2.18 3dxyA1 GLU 220 HG3 0.14 -0.05 -0.37 -0.04 2.34 2.03 3dxyA1 GLN 221 H 0.02 0.65 0.21 -0.55 8.47 8.81 3dxyA1 GLN 221 HA 0.04 0.16 0.76 -0.75 4.36 4.56 3dxyA1 GLN 221 HB2 0.00 0.03 0.20 -0.04 2.15 2.34 3dxyA1 GLN 221 HB3 0.15 -0.03 0.08 -0.04 2.02 2.18 3dxyA1 GLN 221 HG2 -0.01 0.03 -0.25 -0.04 2.40 2.13 3dxyA1 GLN 221 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 3dxyA1 GLN 221 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 3dxyA1 GLN 221 HE22 0.00 0.07 -0.21 -0.04 7.69 7.51 3dxyA1 ARG 222 H 0.04 0.21 -0.09 -0.55 8.46 8.07 3dxyA1 ARG 222 HA 0.19 -0.06 0.38 -0.75 4.34 4.10 3dxyA1 ARG 222 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 3dxyA1 ARG 222 HB3 -0.03 0.03 0.03 -0.04 1.80 1.78 3dxyA1 ARG 222 HG2 -0.02 0.03 0.00 -0.04 1.67 1.65 3dxyA1 ARG 222 HG3 -0.05 0.05 0.02 -0.04 1.67 1.64 3dxyA1 ARG 222 HD2 -0.08 -0.06 -0.05 -0.04 3.22 3.00 3dxyA1 ARG 222 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.08 3dxyA1 GLY 223 H 0.66 0.07 0.20 -0.55 8.43 8.81 3dxyA1 GLY 223 HA2 0.11 -0.00 0.31 -0.51 4.01 3.91 3dxyA1 GLY 223 HA3 0.07 0.12 0.46 -0.51 4.01 4.15 3dxyA1 HIS 224 H 0.14 0.47 -0.32 -0.55 8.41 8.15 3dxyA1 HIS 224 HA -0.03 0.02 0.34 -0.75 4.63 4.21 3dxyA1 HIS 224 HB2 -0.02 0.12 0.10 -0.04 3.26 3.43 3dxyA1 HIS 224 HB3 -0.07 0.26 0.01 -0.04 3.20 3.35 3dxyA1 HIS 224 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 3dxyA1 HIS 224 HE1 -0.01 0.04 0.00 -0.04 7.75 7.73 3dxyA1 ARG 225 H -0.50 0.13 0.17 -0.55 8.46 7.72 3dxyA1 ARG 225 HA -0.08 0.13 0.36 -0.75 4.34 4.01 3dxyA1 ARG 225 HB2 -0.15 0.03 0.15 -0.04 1.90 1.90 3dxyA1 ARG 225 HB3 -0.17 -0.03 0.11 -0.04 1.80 1.66 3dxyA1 ARG 225 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.51 3dxyA1 ARG 225 HG3 -0.05 0.02 0.09 -0.04 1.67 1.69 3dxyA1 ARG 225 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 3dxyA1 ARG 225 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 3dxyA1 LEU 226 H 0.65 0.05 -0.29 -0.55 8.37 8.23 3dxyA1 LEU 226 HA 0.04 0.19 0.73 -0.75 4.35 4.56 3dxyA1 LEU 226 HB2 0.13 -0.00 0.03 -0.04 1.64 1.76 3dxyA1 LEU 226 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 3dxyA1 LEU 226 HG 0.16 -0.04 -0.03 -0.04 1.64 1.69 3dxyA1 LEU 226 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 3dxyA1 LEU 226 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 3dxyA1 GLY 227 H -0.01 0.48 -0.45 -0.55 8.43 7.91 3dxyA1 GLY 227 HA2 -0.35 0.03 0.28 -0.51 4.01 3.46 3dxyA1 GLY 227 HA3 -0.27 0.14 0.78 -0.51 4.01 4.16 3dxyA1 HIS 228 H -0.59 0.16 0.15 -0.55 8.41 7.58 3dxyA1 HIS 228 HA -0.08 0.27 0.35 -0.75 4.63 4.41 3dxyA1 HIS 228 HB2 -0.25 0.06 0.13 -0.04 3.26 3.17 3dxyA1 HIS 228 HB3 -0.10 -0.02 0.04 -0.04 3.20 3.07 3dxyA1 HIS 228 HD2 -0.19 0.08 0.10 -0.04 6.97 6.92 3dxyA1 HIS 228 HE1 -0.04 0.09 0.07 -0.04 7.75 7.83 3dxyA1 GLY 229 H -0.49 0.06 -0.29 -0.55 8.43 7.16 3dxyA1 GLY 229 HA2 -0.20 0.01 0.25 -0.51 4.01 3.57 3dxyA1 GLY 229 HA3 -0.04 0.29 0.77 -0.51 4.01 4.52 3dxyA1 VAL 230 H -0.25 0.09 -0.24 -0.55 8.24 7.29 3dxyA1 VAL 230 HA 0.28 0.25 0.82 -0.75 4.13 4.72 3dxyA1 VAL 230 HB 0.06 -0.04 -0.10 -0.04 2.12 2.00 3dxyA1 VAL 230 HG13 0.13 -0.01 -0.30 -0.04 0.97 0.74 3dxyA1 VAL 230 HG23 0.38 0.01 -0.35 -0.04 0.95 0.95 3dxyA1 TRP 231 H 0.50 0.77 0.29 -0.55 7.97 8.99 3dxyA1 TRP 231 HA -0.12 0.13 0.84 -0.75 4.62 4.71 3dxyA1 TRP 231 HB2 -0.15 -0.04 0.12 -0.04 3.23 3.11 3dxyA1 TRP 231 HB3 -0.35 0.06 -0.08 -0.04 3.23 2.81 3dxyA1 TRP 231 HD1 -2.24 0.03 -0.07 -0.04 7.22 4.91 3dxyA1 TRP 231 HE1 -0.31 0.05 -0.06 -0.04 10.20 9.84 3dxyA1 TRP 231 HE3 -0.02 0.21 -0.18 -0.04 7.59 7.56 3dxyA1 TRP 231 HZ2 -0.12 0.08 -0.05 -0.04 7.44 7.31 3dxyA1 TRP 231 HZ3 0.00 0.28 -0.32 -0.04 7.13 7.05 3dxyA1 TRP 231 HH2 -0.10 0.07 -0.07 -0.04 7.19 7.05 3dxyA1 ASP 232 H 0.10 0.25 0.18 -0.55 8.40 8.38 3dxyA1 ASP 232 HA 0.15 0.26 1.04 -0.75 4.63 5.33 3dxyA1 ASP 232 HB2 0.06 0.19 0.03 -0.04 2.71 2.95 3dxyA1 ASP 232 HB3 0.12 0.04 -0.10 -0.04 2.70 2.72 3dxyA1 LEU 233 H 0.21 0.81 0.36 -0.55 8.37 9.19 3dxyA1 LEU 233 HA 0.14 0.10 0.91 -0.75 4.35 4.76 3dxyA1 LEU 233 HB2 0.10 -0.05 0.07 -0.04 1.64 1.73 3dxyA1 LEU 233 HB3 0.33 0.05 -0.02 -0.04 1.64 1.96 3dxyA1 LEU 233 HG 0.40 0.09 -0.12 -0.04 1.64 1.97 3dxyA1 LEU 233 HD13 0.22 -0.04 -0.31 -0.04 0.93 0.76 3dxyA1 LEU 233 HD23 0.20 0.03 -0.16 -0.04 0.89 0.92 3dxyA1 MET 234 H -0.08 0.19 0.13 -0.55 8.47 8.15 3dxyA1 MET 234 HA 0.10 0.00 0.98 -0.75 4.52 4.85 3dxyA1 MET 234 HB2 -0.11 0.00 0.03 -0.04 2.15 2.03 3dxyA1 MET 234 HB3 -0.04 0.00 -0.07 -0.04 2.03 1.88 3dxyA1 MET 234 HG2 -0.22 0.03 -0.01 -0.04 2.63 2.39 3dxyA1 MET 234 HG3 -0.23 -0.10 -0.54 -0.04 2.56 1.64 3dxyA1 MET 234 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.86 3dxyA1 PHE 235 H 0.24 0.67 0.28 -0.55 8.34 8.98 3dxyA1 PHE 235 HA 0.02 0.25 1.00 -0.75 4.62 5.14 3dxyA1 PHE 235 HB2 -0.29 -0.02 0.06 -0.04 3.15 2.86 3dxyA1 PHE 235 HB3 0.03 0.07 -0.15 -0.04 3.06 2.97 3dxyA1 PHE 235 HD2 -0.07 -0.03 -0.50 -0.04 7.28 6.65 3dxyA1 PHE 235 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.12 3dxyA1 PHE 235 HZ -0.08 0.07 -0.08 -0.04 7.32 7.19 3dxyA1 GLU 236 H 0.15 0.59 0.28 -0.55 8.60 9.07 3dxyA1 GLU 236 HA 0.18 0.29 0.86 -0.75 4.29 4.87 3dxyA1 GLU 236 HB2 0.06 -0.06 0.00 -0.04 2.09 2.06 3dxyA1 GLU 236 HB3 0.08 -0.07 0.06 -0.04 1.99 2.03 3dxyA1 GLU 236 HG2 0.07 0.09 -0.26 -0.04 2.34 2.21 3dxyA1 GLU 236 HG3 0.07 0.21 -0.09 -0.04 2.34 2.49 3dxyA1 ARG 237 H 0.15 0.75 0.26 -0.55 8.46 9.07 3dxyA1 ARG 237 HA 0.04 0.31 0.93 -0.75 4.34 4.87 3dxyA1 ARG 237 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 3dxyA1 ARG 237 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 3dxyA1 ARG 237 HG2 -0.04 -0.08 -0.25 -0.04 1.67 1.26 3dxyA1 ARG 237 HG3 -0.14 0.06 0.06 -0.04 1.67 1.60 3dxyA1 ARG 237 HD2 -0.08 0.22 -0.00 -0.04 3.22 3.32 3dxyA1 ARG 237 HD3 -0.03 0.00 -0.37 -0.04 3.22 2.79 3dxyA1 VAL 238 H 0.02 0.75 0.30 -0.55 8.24 8.76 3dxyA1 VAL 238 HA 0.02 0.09 0.81 -0.75 4.13 4.30 3dxyA1 VAL 238 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 3dxyA1 VAL 238 HG13 0.05 0.01 -0.23 -0.04 0.97 0.75 3dxyA1 VAL 238 HG23 0.05 0.04 -0.27 -0.04 0.95 0.72 3dxyA1 LYS 239 H -0.00 0.09 0.11 -0.55 8.42 8.06 3dxyA1 LYS 239 HA -0.02 0.06 0.51 -0.75 4.32 4.12 3dxyA1 LYS 239 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 3dxyA1 LYS 239 HB3 -0.01 0.08 0.06 -0.04 1.79 1.87 3dxyA1 LYS 239 HG2 -0.01 0.02 0.04 -0.04 1.46 1.46 3dxyA1 LYS 239 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.45 3dxyA1 LYS 239 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3dxyA1 LYS 239 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 3dxyA1 LYS 239 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3dxyA1 LYS 239 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3dxyA1 LEU 240 H -0.02 0.09 0.15 -0.55 8.37 8.05 3dxyA1 LEU 240 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 3dxyA1 LEU 240 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.65 3dxyA1 LEU 240 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 3dxyA1 LEU 240 HG -0.02 -0.01 0.10 -0.04 1.64 1.66 3dxyA1 LEU 240 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 3dxyA1 LEU 240 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 3dxyA1 GLU 241 H -0.03 0.03 0.18 -0.55 8.60 8.23 3dxyA1 GLU 241 HA -0.11 0.19 0.71 -0.75 4.29 4.33 3dxyA1 GLU 241 HB2 -0.22 -0.06 0.10 -0.04 2.09 1.87 3dxyA1 GLU 241 HB3 -0.34 0.01 0.06 -0.04 1.99 1.67 3dxyA1 GLU 241 HG2 -0.07 0.04 0.00 -0.04 2.34 2.27 3dxyA1 GLU 241 HG3 -0.04 0.04 -0.00 -0.04 2.34 2.30 3dxyA1 HIS 242 H 0.03 0.04 -0.07 -0.55 8.41 7.87 3dxyA1 HIS 242 HA 0.01 0.29 0.68 -0.75 4.63 4.86 3dxyA1 HIS 242 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 3dxyA1 HIS 242 HB3 0.01 0.05 0.05 -0.04 3.20 3.26 3dxyA1 HIS 242 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 3dxyA1 HIS 242 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72