============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 11 1.000 25.857 17.405 7.116 -99.200 -91.000 HIS 28 0.900 38.029 -13.724 -5.410 -99.200 -91.000 PHE 30 1.000 36.025 -5.274 -3.328 -99.200 -91.000 TYR 42 0.840 15.194 20.047 -1.097 -99.200 -91.000 PHE 49 1.000 29.222 4.763 -4.448 -99.200 -91.000 TRP 60 1.040 28.985 -2.525 -9.301 -99.200 -91.000 TRP6 60 1.020 30.430 -0.993 -8.175 -99.200 -91.000 PHE 67 1.000 30.437 1.401 -2.438 -99.200 -91.000 PHE 71 1.000 25.399 14.433 2.832 -99.200 -91.000 TYR 74 0.840 17.280 12.474 11.804 -99.200 -91.000 HIS 77 0.900 8.042 15.245 13.771 -99.200 -91.000 HIS 81 0.900 14.696 12.667 19.292 -99.200 -91.000 PHE 83 1.000 25.927 9.451 16.605 -99.200 -91.000 PHE 84 1.000 22.937 8.570 11.906 -99.200 -91.000 TYR 92 0.840 28.574 9.239 11.232 -99.200 -91.000 PHE 99 1.000 26.567 -11.804 11.217 -99.200 -91.000 PHE 100 1.000 25.967 -10.287 1.973 -99.200 -91.000 TYR 106 0.840 30.173 -7.892 1.696 -99.200 -91.000 PHE 114 1.000 31.119 18.418 6.433 -99.200 -91.000 PHE 130 1.000 30.853 -13.234 1.374 -99.200 -91.000 HIS 139 0.900 30.271 -11.267 -9.905 -99.200 -91.000 TYR 143 0.840 23.136 -2.100 -11.284 -99.200 -91.000 TYR 145 0.840 19.556 -1.914 -1.979 -99.200 -91.000 HIS 148 0.900 15.470 -3.167 2.072 -99.200 -91.000 TYR 151 0.840 12.455 -0.227 12.197 -99.200 -91.000 PHE 165 1.000 20.329 -1.957 7.880 -99.200 -91.000 HIS 169 0.900 21.402 -7.323 -1.276 -99.200 -91.000 HIS 181 0.900 22.958 -4.741 5.889 -99.200 -91.000 TYR 182 0.840 22.878 -8.097 14.243 -99.200 -91.000 HIS 199 0.900 15.825 8.153 14.976 -99.200 -91.000 TYR 200 0.840 10.235 4.427 10.372 -99.200 -91.000 TYR 203 0.840 18.931 4.716 4.088 -99.200 -91.000 HIS 217 0.900 29.206 2.461 -14.559 -99.200 -91.000 PHE 223 1.000 15.264 10.887 -3.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dqoA1 ASP -2 HA -0.02 0.04 0.22 -0.75 4.63 4.12 3dqoA1 ASP -2 HB2 -0.03 0.07 0.06 -0.04 2.71 2.78 3dqoA1 ASP -2 HB3 -0.03 -0.06 0.14 -0.04 2.70 2.71 3dqoA1 PRO -1 HA -0.02 0.05 0.24 -0.51 4.44 4.20 3dqoA1 PRO -1 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 3dqoA1 PRO -1 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 3dqoA1 PRO -1 HG2 -0.02 0.03 0.06 -0.04 2.03 2.07 3dqoA1 PRO -1 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 3dqoA1 PRO -1 HD2 -0.02 0.08 0.16 -0.04 3.68 3.85 3dqoA1 PRO -1 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 3dqoA1 MET 0 H -0.03 0.08 -0.34 -0.55 8.47 7.64 3dqoA1 MET 0 HA -0.03 0.14 0.57 -0.75 4.52 4.44 3dqoA1 MET 0 HB2 -0.03 0.02 0.04 -0.04 2.15 2.13 3dqoA1 MET 0 HB3 -0.04 -0.06 0.02 -0.04 2.03 1.92 3dqoA1 MET 0 HG2 -0.05 0.00 -0.13 -0.04 2.63 2.41 3dqoA1 MET 0 HG3 -0.06 0.01 -0.29 -0.04 2.56 2.18 3dqoA1 MET 0 HE3 -0.04 0.02 0.09 -0.04 2.10 2.13 3dqoA1 VAL 1 H -0.04 0.19 -0.12 -0.55 8.24 7.73 3dqoA1 VAL 1 HA -0.05 0.07 0.41 -0.75 4.13 3.81 3dqoA1 VAL 1 HB -0.03 0.17 0.12 -0.04 2.12 2.34 3dqoA1 VAL 1 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 3dqoA1 VAL 1 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.74 3dqoA1 SER 2 H -0.02 0.49 -0.09 -0.55 8.46 8.30 3dqoA1 SER 2 HA -0.01 -0.01 0.42 -0.75 4.49 4.15 3dqoA1 SER 2 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 3dqoA1 SER 2 HB3 -0.01 0.17 0.06 -0.04 3.93 4.10 3dqoA1 LYS 3 H -0.02 0.38 -0.46 -0.55 8.42 7.77 3dqoA1 LYS 3 HA -0.02 -0.03 0.25 -0.75 4.32 3.76 3dqoA1 LYS 3 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.96 3dqoA1 LYS 3 HB3 -0.02 0.18 0.21 -0.04 1.79 2.13 3dqoA1 LYS 3 HG2 -0.01 0.14 -0.11 -0.04 1.46 1.44 3dqoA1 LYS 3 HG3 -0.03 -0.10 0.05 -0.04 1.46 1.33 3dqoA1 LYS 3 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.57 3dqoA1 LYS 3 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.68 3dqoA1 LYS 3 HE2 -0.01 0.33 0.12 -0.04 2.99 3.39 3dqoA1 LYS 3 HE3 -0.02 -0.11 0.09 -0.04 2.99 2.91 3dqoA1 GLY 4 H 0.00 0.33 -0.13 -0.55 8.43 8.09 3dqoA1 GLY 4 HA2 0.16 0.08 0.37 -0.51 4.01 4.12 3dqoA1 GLY 4 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 3dqoA1 GLU 5 H 0.03 0.54 -0.11 -0.55 8.60 8.51 3dqoA1 GLU 5 HA 0.09 0.02 0.41 -0.75 4.29 4.06 3dqoA1 GLU 5 HB2 0.01 0.06 0.14 -0.04 2.09 2.27 3dqoA1 GLU 5 HB3 0.02 -0.06 -0.00 -0.04 1.99 1.92 3dqoA1 GLU 5 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3dqoA1 GLU 5 HG3 0.01 0.13 -0.01 -0.04 2.34 2.42 3dqoA1 GLU 6 H 0.01 0.70 -0.10 -0.55 8.60 8.65 3dqoA1 GLU 6 HA -0.01 -0.03 0.36 -0.75 4.29 3.85 3dqoA1 GLU 6 HB2 -0.04 0.13 0.10 -0.04 2.09 2.24 3dqoA1 GLU 6 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.89 3dqoA1 GLU 6 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 3dqoA1 GLU 6 HG3 -0.01 0.22 0.05 -0.04 2.34 2.56 3dqoA1 LEU 7 H -0.01 0.34 -0.34 -0.55 8.37 7.81 3dqoA1 LEU 7 HA -0.30 0.02 0.46 -0.75 4.35 3.78 3dqoA1 LEU 7 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 3dqoA1 LEU 7 HB3 -0.66 -0.06 -0.08 -0.04 1.64 0.80 3dqoA1 LEU 7 HG -0.22 -0.00 -0.00 -0.04 1.64 1.38 3dqoA1 LEU 7 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.64 3dqoA1 LEU 7 HD23 -0.75 -0.02 0.01 -0.04 0.89 0.08 3dqoA1 PHE 8 H 0.15 0.46 -0.12 -0.55 8.34 8.27 3dqoA1 PHE 8 HA 0.14 0.14 0.72 -0.75 4.62 4.86 3dqoA1 PHE 8 HB2 0.02 0.12 0.10 -0.04 3.15 3.35 3dqoA1 PHE 8 HB3 0.06 -0.14 0.13 -0.04 3.06 3.07 3dqoA1 PHE 8 HD2 -0.10 0.06 0.01 -0.04 7.28 7.20 3dqoA1 PHE 8 HE2 -0.50 -0.03 -0.09 -0.04 7.38 6.71 3dqoA1 PHE 8 HZ -0.13 -0.07 -0.13 -0.04 7.32 6.95 3dqoA1 THR 9 H 0.05 0.26 -0.29 -0.55 8.28 7.75 3dqoA1 THR 9 HA 0.09 -0.04 0.02 -0.75 4.39 3.71 3dqoA1 THR 9 HB 0.04 -0.10 -0.07 -0.04 4.32 4.15 3dqoA1 THR 9 HG23 0.03 0.19 0.04 -0.04 1.22 1.44 3dqoA1 GLY 10 H 0.09 0.12 -0.21 -0.55 8.43 7.88 3dqoA1 GLY 10 HA2 0.11 0.15 0.93 -0.51 4.01 4.69 3dqoA1 GLY 10 HA3 0.08 -0.06 0.35 -0.51 4.01 3.86 3dqoA1 VAL 11 H 0.07 0.08 0.16 -0.55 8.24 8.00 3dqoA1 VAL 11 HA 0.10 0.28 0.79 -0.75 4.13 4.55 3dqoA1 VAL 11 HB 0.04 -0.03 0.15 -0.04 2.12 2.23 3dqoA1 VAL 11 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.78 3dqoA1 VAL 11 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 3dqoA1 VAL 12 H 0.11 0.70 0.45 -0.55 8.24 8.95 3dqoA1 VAL 12 HA 0.11 0.21 0.96 -0.75 4.13 4.65 3dqoA1 VAL 12 HB 0.48 -0.09 0.23 -0.04 2.12 2.69 3dqoA1 VAL 12 HG13 0.26 0.06 0.00 -0.04 0.97 1.25 3dqoA1 VAL 12 HG23 0.17 0.03 -0.04 -0.04 0.95 1.07 3dqoA1 PRO 13 HA -0.03 0.16 0.74 -0.51 4.44 4.79 3dqoA1 PRO 13 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 3dqoA1 PRO 13 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.11 3dqoA1 PRO 13 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 3dqoA1 PRO 13 HG3 0.03 -0.03 0.05 -0.04 2.03 2.04 3dqoA1 PRO 13 HD2 0.09 0.27 0.37 -0.04 3.68 4.36 3dqoA1 PRO 13 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 3dqoA1 ILE 14 H -0.06 0.59 0.38 -0.55 8.25 8.62 3dqoA1 ILE 14 HA 0.00 0.39 1.02 -0.75 4.18 4.84 3dqoA1 ILE 14 HB -0.12 -0.14 -0.22 -0.04 1.89 1.36 3dqoA1 ILE 14 HG12 0.08 0.05 -0.15 -0.04 1.49 1.43 3dqoA1 ILE 14 HG13 -0.14 0.06 -0.42 -0.04 1.21 0.67 3dqoA1 ILE 14 HG23 0.01 0.01 -0.32 -0.04 0.93 0.59 3dqoA1 ILE 14 HD13 -0.61 -0.02 -0.32 -0.04 0.88 -0.11 3dqoA1 LEU 15 H -0.00 0.64 0.36 -0.55 8.37 8.82 3dqoA1 LEU 15 HA -0.03 0.27 0.98 -0.75 4.35 4.80 3dqoA1 LEU 15 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 3dqoA1 LEU 15 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 3dqoA1 LEU 15 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 3dqoA1 LEU 15 HD13 -0.02 0.05 0.15 -0.04 0.93 1.07 3dqoA1 LEU 15 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3dqoA1 VAL 16 H 0.00 0.67 0.36 -0.55 8.24 8.73 3dqoA1 VAL 16 HA 0.11 0.28 1.05 -0.75 4.13 4.82 3dqoA1 VAL 16 HB 0.20 -0.17 0.06 -0.04 2.12 2.17 3dqoA1 VAL 16 HG13 0.34 0.01 -0.13 -0.04 0.97 1.15 3dqoA1 VAL 16 HG23 0.20 0.01 -0.23 -0.04 0.95 0.90 3dqoA1 GLU 17 H 0.11 0.69 0.43 -0.55 8.60 9.28 3dqoA1 GLU 17 HA 0.10 0.23 1.24 -0.75 4.29 5.11 3dqoA1 GLU 17 HB2 0.06 -0.06 0.17 -0.04 2.09 2.22 3dqoA1 GLU 17 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 3dqoA1 GLU 17 HG2 0.05 -0.08 -0.50 -0.04 2.34 1.77 3dqoA1 GLU 17 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.25 3dqoA1 LEU 18 H 0.15 0.74 0.42 -0.55 8.37 9.13 3dqoA1 LEU 18 HA 0.08 0.35 1.16 -0.75 4.35 5.19 3dqoA1 LEU 18 HB2 0.34 0.05 -0.20 -0.04 1.64 1.78 3dqoA1 LEU 18 HB3 0.37 -0.09 0.04 -0.04 1.64 1.92 3dqoA1 LEU 18 HG -0.02 0.11 -0.18 -0.04 1.64 1.51 3dqoA1 LEU 18 HD13 -0.06 -0.00 -0.24 -0.04 0.93 0.59 3dqoA1 LEU 18 HD23 -0.04 -0.04 -0.47 -0.04 0.89 0.30 3dqoA1 ASP 19 H -0.03 0.65 0.40 -0.55 8.40 8.87 3dqoA1 ASP 19 HA -0.13 0.16 1.01 -0.75 4.63 4.92 3dqoA1 ASP 19 HB2 -0.06 0.05 0.29 -0.04 2.71 2.95 3dqoA1 ASP 19 HB3 -0.10 -0.00 0.05 -0.04 2.70 2.61 3dqoA1 GLY 20 H -0.54 0.77 0.40 -0.55 8.43 8.51 3dqoA1 GLY 20 HA2 -0.46 0.34 1.03 -0.51 4.01 4.41 3dqoA1 GLY 20 HA3 -1.42 -0.05 0.18 -0.51 4.01 2.21 3dqoA1 ASP 21 H -0.26 0.56 0.27 -0.55 8.40 8.43 3dqoA1 ASP 21 HA -0.08 0.21 0.50 -0.75 4.63 4.51 3dqoA1 ASP 21 HB2 -0.10 0.09 -0.01 -0.04 2.71 2.64 3dqoA1 ASP 21 HB3 -0.08 0.03 0.19 -0.04 2.70 2.80 3dqoA1 VAL 22 H 0.15 0.72 0.02 -0.55 8.24 8.58 3dqoA1 VAL 22 HA 0.11 0.12 1.07 -0.75 4.13 4.67 3dqoA1 VAL 22 HB 0.06 0.10 0.08 -0.04 2.12 2.32 3dqoA1 VAL 22 HG13 -0.31 -0.02 -0.18 -0.04 0.97 0.42 3dqoA1 VAL 22 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 3dqoA1 ASN 23 H 0.14 0.73 0.22 -0.55 8.53 9.07 3dqoA1 ASN 23 HA 0.09 0.01 0.36 -0.75 4.76 4.46 3dqoA1 ASN 23 HB2 0.24 0.15 -0.44 -0.04 2.88 2.78 3dqoA1 ASN 23 HB3 0.12 0.06 0.22 -0.04 2.79 3.15 3dqoA1 ASN 23 HD21 0.15 0.26 0.02 -0.04 7.03 7.42 3dqoA1 ASN 23 HD22 0.13 0.04 -0.01 -0.04 7.74 7.87 3dqoA1 GLY 24 H 0.02 0.06 -0.43 -0.55 8.43 7.53 3dqoA1 GLY 24 HA2 -0.04 -0.01 0.15 -0.51 4.01 3.61 3dqoA1 GLY 24 HA3 -0.09 0.11 0.44 -0.51 4.01 3.95 3dqoA1 HIS 25 H 0.04 0.54 -0.54 -0.55 8.41 7.90 3dqoA1 HIS 25 HA 0.04 0.12 0.75 -0.75 4.63 4.78 3dqoA1 HIS 25 HB2 0.03 -0.04 0.18 -0.04 3.26 3.39 3dqoA1 HIS 25 HB3 0.03 0.05 0.08 -0.04 3.20 3.31 3dqoA1 HIS 25 HD2 -0.01 0.07 0.02 -0.04 6.97 7.01 3dqoA1 HIS 25 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 3dqoA1 LYS 26 H 0.06 0.26 0.10 -0.55 8.42 8.29 3dqoA1 LYS 26 HA -0.03 0.26 0.91 -0.75 4.32 4.71 3dqoA1 LYS 26 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 3dqoA1 LYS 26 HB3 -0.02 0.01 0.09 -0.04 1.79 1.84 3dqoA1 LYS 26 HG2 -0.05 0.02 0.07 -0.04 1.46 1.45 3dqoA1 LYS 26 HG3 -0.02 0.03 -0.07 -0.04 1.46 1.36 3dqoA1 LYS 26 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 3dqoA1 LYS 26 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 3dqoA1 LYS 26 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3dqoA1 LYS 26 HE3 -0.03 0.02 0.02 -0.04 2.99 2.97 3dqoA1 PHE 27 H -0.29 0.67 0.37 -0.55 8.34 8.54 3dqoA1 PHE 27 HA -0.00 0.09 0.44 -0.75 4.62 4.39 3dqoA1 PHE 27 HB2 -0.04 -0.07 0.03 -0.04 3.15 3.04 3dqoA1 PHE 27 HB3 -0.04 0.22 -0.16 -0.04 3.06 3.04 3dqoA1 PHE 27 HD2 -0.06 0.08 -0.46 -0.04 7.28 6.80 3dqoA1 PHE 27 HE2 -0.17 -0.01 -0.24 -0.04 7.38 6.91 3dqoA1 PHE 27 HZ -0.34 -0.01 -0.24 -0.04 7.32 6.70 3dqoA1 SER 28 H 0.20 0.16 0.21 -0.55 8.46 8.48 3dqoA1 SER 28 HA 0.03 0.33 1.02 -0.75 4.49 5.11 3dqoA1 SER 28 HB2 0.07 -0.09 0.04 -0.04 3.95 3.94 3dqoA1 SER 28 HB3 0.06 0.09 0.11 -0.04 3.93 4.15 3dqoA1 VAL 29 H 0.17 0.70 0.39 -0.55 8.24 8.95 3dqoA1 VAL 29 HA 0.26 0.24 1.12 -0.75 4.13 4.99 3dqoA1 VAL 29 HB 0.45 -0.03 -0.01 -0.04 2.12 2.49 3dqoA1 VAL 29 HG13 0.31 0.01 -0.30 -0.04 0.97 0.95 3dqoA1 VAL 29 HG23 0.40 -0.02 -0.28 -0.04 0.95 1.02 3dqoA1 SER 30 H 0.16 0.52 0.39 -0.55 8.46 8.99 3dqoA1 SER 30 HA 0.09 0.31 1.15 -0.75 4.49 5.28 3dqoA1 SER 30 HB2 0.06 -0.04 0.21 -0.04 3.95 4.14 3dqoA1 SER 30 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 3dqoA1 GLY 31 H 0.02 0.74 0.46 -0.55 8.43 9.10 3dqoA1 GLY 31 HA2 -0.29 0.36 1.21 -0.51 4.01 4.78 3dqoA1 GLY 31 HA3 -0.40 -0.03 0.30 -0.51 4.01 3.37 3dqoA1 GLU 32 H -0.35 0.54 0.43 -0.55 8.60 8.68 3dqoA1 GLU 32 HA -0.13 0.35 1.05 -0.75 4.29 4.81 3dqoA1 GLU 32 HB2 -0.14 -0.05 0.12 -0.04 2.09 1.98 3dqoA1 GLU 32 HB3 -0.10 0.03 0.14 -0.04 1.99 2.03 3dqoA1 GLU 32 HG2 -0.07 0.11 -0.00 -0.04 2.34 2.34 3dqoA1 GLU 32 HG3 -0.09 -0.08 -0.29 -0.04 2.34 1.84 3dqoA1 GLY 33 H -0.12 0.55 0.41 -0.55 8.43 8.72 3dqoA1 GLY 33 HA2 -0.13 -0.04 0.30 -0.51 4.01 3.62 3dqoA1 GLY 33 HA3 -0.18 0.30 0.98 -0.51 4.01 4.60 3dqoA1 GLU 34 H -0.16 0.62 0.44 -0.55 8.60 8.95 3dqoA1 GLU 34 HA -0.14 0.23 0.97 -0.75 4.29 4.60 3dqoA1 GLU 34 HB2 -0.07 0.02 -0.03 -0.04 2.09 1.97 3dqoA1 GLU 34 HB3 -0.07 0.01 -0.16 -0.04 1.99 1.73 3dqoA1 GLU 34 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.19 3dqoA1 GLU 34 HG3 -0.09 0.00 -0.17 -0.04 2.34 2.04 3dqoA1 GLY 35 H -0.27 0.72 0.40 -0.55 8.43 8.73 3dqoA1 GLY 35 HA2 -0.42 0.29 1.06 -0.51 4.01 4.43 3dqoA1 GLY 35 HA3 -1.53 0.02 0.35 -0.51 4.01 2.34 3dqoA1 ASP 36 H 0.00 0.76 0.20 -0.55 8.40 8.81 3dqoA1 ASP 36 HA 0.22 0.39 0.84 -0.75 4.63 5.32 3dqoA1 ASP 36 HB2 0.10 -0.00 -0.16 -0.04 2.71 2.61 3dqoA1 ASP 36 HB3 0.18 -0.05 0.16 -0.04 2.70 2.95 3dqoA1 ALA 37 H 0.40 0.41 0.10 -0.55 8.40 8.76 3dqoA1 ALA 37 HA 0.23 0.27 0.25 -0.75 4.34 4.33 3dqoA1 ALA 37 HB3 0.16 0.06 0.05 -0.04 1.41 1.64 3dqoA1 THR 38 H 0.10 0.16 -0.31 -0.55 8.28 7.69 3dqoA1 THR 38 HA -0.11 0.08 0.38 -0.75 4.39 3.98 3dqoA1 THR 38 HB -0.22 -0.03 0.05 -0.04 4.32 4.07 3dqoA1 THR 38 HG23 -0.56 -0.02 -0.04 -0.04 1.22 0.57 3dqoA1 TYR 39 H 0.09 0.30 -0.25 -0.55 8.29 7.87 3dqoA1 TYR 39 HA 0.07 0.12 0.67 -0.75 4.56 4.67 3dqoA1 TYR 39 HB2 0.11 0.04 0.08 -0.04 3.06 3.25 3dqoA1 TYR 39 HB3 0.12 -0.03 0.10 -0.04 2.98 3.14 3dqoA1 TYR 39 HD2 0.06 0.02 -0.02 -0.04 7.15 7.16 3dqoA1 TYR 39 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.81 3dqoA1 GLY 40 H 0.10 0.27 -0.24 -0.55 8.43 8.01 3dqoA1 GLY 40 HA2 0.08 0.38 0.37 -0.51 4.01 4.33 3dqoA1 GLY 40 HA3 0.07 0.02 0.65 -0.51 4.01 4.23 3dqoA1 LYS 41 H 0.15 0.42 -0.09 -0.55 8.42 8.34 3dqoA1 LYS 41 HA -0.20 0.32 0.64 -0.75 4.32 4.33 3dqoA1 LYS 41 HB2 0.24 0.02 -0.10 -0.04 1.87 2.00 3dqoA1 LYS 41 HB3 0.09 -0.08 0.12 -0.04 1.79 1.87 3dqoA1 LYS 41 HG2 -0.12 -0.06 -0.26 -0.04 1.46 0.98 3dqoA1 LYS 41 HG3 -0.46 0.09 -0.04 -0.04 1.46 1.01 3dqoA1 LYS 41 HD2 0.39 0.00 -0.07 -0.04 1.69 1.97 3dqoA1 LYS 41 HD3 0.16 -0.03 -0.05 -0.04 1.68 1.73 3dqoA1 LYS 41 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3dqoA1 LYS 41 HE3 -0.03 0.01 -0.11 -0.04 2.99 2.82 3dqoA1 LEU 42 H -0.31 0.71 0.39 -0.55 8.37 8.60 3dqoA1 LEU 42 HA -0.24 0.21 0.92 -0.75 4.35 4.49 3dqoA1 LEU 42 HB2 -0.10 -0.05 0.06 -0.04 1.64 1.51 3dqoA1 LEU 42 HB3 -0.11 -0.00 -0.13 -0.04 1.64 1.35 3dqoA1 LEU 42 HG -0.24 -0.01 -0.13 -0.04 1.64 1.22 3dqoA1 LEU 42 HD13 0.02 -0.01 -0.54 -0.04 0.93 0.36 3dqoA1 LEU 42 HD23 0.11 0.02 -0.26 -0.04 0.89 0.72 3dqoA1 THR 43 H -0.18 0.66 0.30 -0.55 8.28 8.51 3dqoA1 THR 43 HA -0.13 0.23 0.99 -0.75 4.39 4.72 3dqoA1 THR 43 HB -0.12 -0.03 0.20 -0.04 4.32 4.33 3dqoA1 THR 43 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 3dqoA1 LEU 44 H -0.13 0.58 0.32 -0.55 8.37 8.60 3dqoA1 LEU 44 HA -0.28 0.24 0.97 -0.75 4.35 4.53 3dqoA1 LEU 44 HB2 -0.10 -0.01 -0.07 -0.04 1.64 1.42 3dqoA1 LEU 44 HB3 -0.77 -0.02 -0.19 -0.04 1.64 0.63 3dqoA1 LEU 44 HG -0.14 -0.09 -0.74 -0.04 1.64 0.63 3dqoA1 LEU 44 HD13 0.16 0.01 -0.27 -0.04 0.93 0.79 3dqoA1 LEU 44 HD23 -0.18 0.00 -0.32 -0.04 0.89 0.35 3dqoA1 LYS 45 H -0.41 0.68 0.39 -0.55 8.42 8.53 3dqoA1 LYS 45 HA -0.23 0.23 1.12 -0.75 4.32 4.68 3dqoA1 LYS 45 HB2 -0.15 -0.03 0.03 -0.04 1.87 1.68 3dqoA1 LYS 45 HB3 -0.19 0.00 0.20 -0.04 1.79 1.76 3dqoA1 LYS 45 HG2 -0.13 0.04 -0.27 -0.04 1.46 1.06 3dqoA1 LYS 45 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.30 3dqoA1 LYS 45 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 3dqoA1 LYS 45 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.48 3dqoA1 LYS 45 HE2 -0.15 0.02 -0.13 -0.04 2.99 2.69 3dqoA1 LYS 45 HE3 -0.32 -0.01 -0.09 -0.04 2.99 2.52 3dqoA1 PHE 46 H -0.15 0.75 0.37 -0.55 8.34 8.75 3dqoA1 PHE 46 HA -0.16 0.26 0.85 -0.75 4.62 4.82 3dqoA1 PHE 46 HB2 -0.38 -0.05 0.09 -0.04 3.15 2.77 3dqoA1 PHE 46 HB3 -0.16 -0.01 -0.11 -0.04 3.06 2.74 3dqoA1 PHE 46 HD2 -0.41 0.05 -0.21 -0.04 7.28 6.67 3dqoA1 PHE 46 HE2 -0.16 0.03 -0.19 -0.04 7.38 7.03 3dqoA1 PHE 46 HZ -0.04 0.09 -0.20 -0.04 7.32 7.13 3dqoA1 ILE 47 H 0.14 0.73 0.39 -0.55 8.25 8.96 3dqoA1 ILE 47 HA 0.19 0.21 1.02 -0.75 4.18 4.84 3dqoA1 ILE 47 HB 0.06 -0.01 0.11 -0.04 1.89 2.02 3dqoA1 ILE 47 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.31 3dqoA1 ILE 47 HG13 -0.03 -0.05 -0.48 -0.04 1.21 0.61 3dqoA1 ILE 47 HG23 0.10 -0.02 -0.29 -0.04 0.93 0.68 3dqoA1 ILE 47 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.72 3dqoA1 CYS 48 H 0.50 0.78 0.33 -0.55 8.50 9.56 3dqoA1 CYS 48 HA 0.29 0.17 0.97 -0.75 4.58 5.25 3dqoA1 CYS 48 HB2 0.22 -0.06 0.08 -0.04 2.97 3.17 3dqoA1 CYS 48 HB3 0.25 0.16 0.31 -0.04 2.97 3.64 3dqoA1 THR 49 H 0.16 0.46 0.28 -0.55 8.28 8.63 3dqoA1 THR 49 HA 0.09 0.12 0.58 -0.75 4.39 4.42 3dqoA1 THR 49 HB 0.06 0.00 0.11 -0.04 4.32 4.45 3dqoA1 THR 49 HG23 0.09 0.04 0.01 -0.04 1.22 1.31 3dqoA1 THR 50 H 0.12 0.10 -0.24 -0.55 8.28 7.71 3dqoA1 THR 50 HA 0.06 0.18 0.77 -0.75 4.39 4.65 3dqoA1 THR 50 HB 0.08 0.09 0.14 -0.04 4.32 4.58 3dqoA1 THR 50 HG23 0.07 -0.00 -0.06 -0.04 1.22 1.19 3dqoA1 GLY 51 H 0.09 0.19 -0.22 -0.55 8.43 7.94 3dqoA1 GLY 51 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 3dqoA1 GLY 51 HA3 0.04 0.16 0.84 -0.51 4.01 4.54 3dqoA1 LYS 52 H 0.02 0.14 0.13 -0.55 8.42 8.16 3dqoA1 LYS 52 HA 0.02 0.02 0.60 -0.75 4.32 4.20 3dqoA1 LYS 52 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 3dqoA1 LYS 52 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 3dqoA1 LYS 52 HG2 -0.11 0.12 -0.23 -0.04 1.46 1.20 3dqoA1 LYS 52 HG3 -0.08 -0.06 0.08 -0.04 1.46 1.36 3dqoA1 LYS 52 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.55 3dqoA1 LYS 52 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.50 3dqoA1 LYS 52 HE2 -0.36 0.03 -0.02 -0.04 2.99 2.60 3dqoA1 LYS 52 HE3 -0.22 0.02 0.01 -0.04 2.99 2.76 3dqoA1 LEU 53 H -0.08 0.11 0.17 -0.55 8.37 8.02 3dqoA1 LEU 53 HA -0.39 0.09 0.46 -0.75 4.35 3.75 3dqoA1 LEU 53 HB2 -0.60 -0.02 0.05 -0.04 1.64 1.03 3dqoA1 LEU 53 HB3 -0.60 0.03 0.11 -0.04 1.64 1.14 3dqoA1 LEU 53 HG -0.89 -0.17 -0.19 -0.04 1.64 0.35 3dqoA1 LEU 53 HD13 -0.89 -0.00 -0.14 -0.04 0.93 -0.14 3dqoA1 LEU 53 HD23 -1.95 0.01 -0.21 -0.04 0.89 -1.30 3dqoA1 PRO 54 HA -0.08 0.16 0.37 -0.51 4.44 4.37 3dqoA1 PRO 54 HB2 -0.34 -0.02 -0.00 -0.04 2.28 1.89 3dqoA1 PRO 54 HB3 -0.16 0.04 0.01 -0.04 2.02 1.87 3dqoA1 PRO 54 HG2 -0.48 -0.04 -0.16 -0.04 2.03 1.31 3dqoA1 PRO 54 HG3 0.05 0.08 -0.18 -0.04 2.03 1.93 3dqoA1 PRO 54 HD2 -1.31 -0.01 0.03 -0.04 3.68 2.35 3dqoA1 PRO 54 HD3 -0.30 0.30 0.12 -0.04 3.65 3.73 3dqoA1 VAL 55 H -0.60 0.06 -0.42 -0.55 8.24 6.72 3dqoA1 VAL 55 HA -0.61 0.29 0.54 -0.75 4.13 3.59 3dqoA1 VAL 55 HB -0.36 -0.00 -0.05 -0.04 2.12 1.67 3dqoA1 VAL 55 HG13 -0.41 -0.02 -0.28 -0.04 0.97 0.21 3dqoA1 VAL 55 HG23 -0.54 -0.00 -0.33 -0.04 0.95 0.05 3dqoA1 PRO 56 HA -0.02 0.11 0.60 -0.51 4.44 4.62 3dqoA1 PRO 56 HB2 -0.10 -0.12 0.05 -0.04 2.28 2.07 3dqoA1 PRO 56 HB3 0.02 0.14 0.08 -0.04 2.02 2.22 3dqoA1 PRO 56 HG2 -0.21 0.01 0.18 -0.04 2.03 1.96 3dqoA1 PRO 56 HG3 -0.22 0.06 0.17 -0.04 2.03 2.00 3dqoA1 PRO 56 HD2 -0.36 -0.02 0.15 -0.04 3.68 3.41 3dqoA1 PRO 56 HD3 -0.51 0.43 0.21 -0.04 3.65 3.74 3dqoA1 TRP 57 H 0.12 0.21 0.10 -0.55 7.97 7.85 3dqoA1 TRP 57 HA 0.09 0.04 0.37 -0.75 4.62 4.36 3dqoA1 TRP 57 HB2 0.34 0.04 0.08 -0.04 3.23 3.64 3dqoA1 TRP 57 HB3 0.23 -0.00 -0.10 -0.04 3.23 3.31 3dqoA1 TRP 57 HD1 0.05 0.01 0.05 -0.04 7.22 7.29 3dqoA1 TRP 57 HE1 -0.01 -0.07 -0.05 -0.04 10.20 10.03 3dqoA1 TRP 57 HE3 0.27 -0.04 -0.13 -0.04 7.59 7.65 3dqoA1 TRP 57 HZ2 0.09 0.11 -0.38 -0.04 7.44 7.22 3dqoA1 TRP 57 HZ3 0.20 -0.01 -0.21 -0.04 7.13 7.08 3dqoA1 TRP 57 HH2 0.15 -0.05 -0.40 -0.04 7.19 6.86 3dqoA1 PRO 58 HA 0.29 0.06 0.29 -0.51 4.44 4.57 3dqoA1 PRO 58 HB2 0.07 -0.03 -0.07 -0.04 2.28 2.21 3dqoA1 PRO 58 HB3 0.35 0.16 0.11 -0.04 2.02 2.60 3dqoA1 PRO 58 HG2 0.17 0.27 -0.03 -0.04 2.03 2.41 3dqoA1 PRO 58 HG3 0.11 0.02 0.06 -0.04 2.03 2.17 3dqoA1 PRO 58 HD2 0.20 0.01 -0.13 -0.04 3.68 3.71 3dqoA1 PRO 58 HD3 0.47 0.09 0.02 -0.04 3.65 4.18 3dqoA1 THR 59 H -0.01 0.33 -0.52 -0.55 8.28 7.53 3dqoA1 THR 59 HA 0.07 0.04 0.28 -0.75 4.39 4.03 3dqoA1 THR 59 HB 0.10 -0.06 -0.00 -0.04 4.32 4.31 3dqoA1 THR 59 HG23 -0.38 -0.03 -0.05 -0.04 1.22 0.73 3dqoA1 LEU 60 H 0.10 0.60 -0.53 -0.55 8.37 7.99 3dqoA1 LEU 60 HA -0.09 0.13 0.67 -0.75 4.35 4.32 3dqoA1 LEU 60 HB2 -0.05 0.14 -0.12 -0.04 1.64 1.57 3dqoA1 LEU 60 HB3 -1.21 -0.06 -0.11 -0.04 1.64 0.22 3dqoA1 LEU 60 HG -0.17 0.04 -0.31 -0.04 1.64 1.15 3dqoA1 LEU 60 HD13 -0.28 -0.01 -0.23 -0.04 0.93 0.37 3dqoA1 LEU 60 HD23 -0.29 0.01 -0.24 -0.04 0.89 0.34 3dqoA1 VAL 61 H 0.16 0.42 -0.25 -0.55 8.24 8.01 3dqoA1 VAL 61 HA 0.08 0.03 0.23 -0.75 4.13 3.72 3dqoA1 VAL 61 HB -0.03 0.09 0.03 -0.04 2.12 2.16 3dqoA1 VAL 61 HG13 -0.44 0.00 -0.35 -0.04 0.97 0.15 3dqoA1 VAL 61 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 3dqoA1 THR 62 H 0.16 0.14 -0.34 -0.55 8.28 7.69 3dqoA1 THR 62 HA -0.03 0.09 0.17 -0.75 4.39 3.87 3dqoA1 THR 62 HB 0.22 0.02 -0.15 -0.04 4.32 4.38 3dqoA1 THR 62 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 3dqoA1 THR 63 H -0.01 0.08 -0.62 -0.55 8.28 7.18 3dqoA1 THR 63 HA 0.05 0.05 0.19 -0.75 4.39 3.93 3dqoA1 THR 63 HB -0.36 0.08 -0.05 -0.04 4.32 3.95 3dqoA1 THR 63 HG23 -0.12 -0.01 -0.27 -0.04 1.22 0.78 3dqoA1 PHE 64 H -0.23 0.51 -0.22 -0.55 8.34 7.85 3dqoA1 PHE 64 HA 0.01 0.05 0.20 -0.75 4.62 4.13 3dqoA1 PHE 64 HB2 -0.32 0.09 -0.08 -0.04 3.15 2.80 3dqoA1 PHE 64 HB3 -0.37 -0.05 -0.11 -0.04 3.06 2.50 3dqoA1 PHE 64 HD2 -0.28 0.02 -0.26 -0.04 7.28 6.72 3dqoA1 PHE 64 HE2 0.19 -0.03 -0.21 -0.04 7.38 7.28 3dqoA1 PHE 64 HZ 0.13 -0.05 -0.21 -0.04 7.32 7.15 3dqoA1 LEU 68 HA 0.20 -0.04 0.15 -0.75 4.35 3.91 3dqoA1 LEU 68 HB2 0.25 -0.01 -0.24 -0.04 1.64 1.60 3dqoA1 LEU 68 HB3 0.49 -0.07 -0.06 -0.04 1.64 1.96 3dqoA1 LEU 68 HG 0.21 0.22 0.61 -0.04 1.64 2.63 3dqoA1 LEU 68 HD13 0.15 -0.02 -0.25 -0.04 0.93 0.77 3dqoA1 LEU 68 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 3dqoA1 MET 69 H 0.07 0.20 -0.00 -0.55 8.47 8.19 3dqoA1 MET 69 HA -0.12 0.09 0.07 -0.75 4.52 3.80 3dqoA1 MET 69 HB2 -0.91 0.01 -0.04 -0.04 2.15 1.18 3dqoA1 MET 69 HB3 -1.47 -0.05 -0.04 -0.04 2.03 0.43 3dqoA1 MET 69 HG2 0.00 0.00 -0.13 -0.04 2.63 2.46 3dqoA1 MET 69 HG3 -0.04 0.13 -0.08 -0.04 2.56 2.54 3dqoA1 MET 69 HE3 -0.02 0.01 -0.17 -0.04 2.10 1.88 3dqoA1 CYS 70 H 0.06 0.12 -0.48 -0.55 8.50 7.65 3dqoA1 CYS 70 HA -0.10 -0.02 0.41 -0.75 4.58 4.11 3dqoA1 CYS 70 HB2 -0.62 0.05 -0.12 -0.04 2.97 2.24 3dqoA1 CYS 70 HB3 0.15 0.03 -0.19 -0.04 2.97 2.92 3dqoA1 PHE 71 H 0.03 0.46 -0.44 -0.55 8.34 7.84 3dqoA1 PHE 71 HA -0.06 0.11 0.54 -0.75 4.62 4.45 3dqoA1 PHE 71 HB2 0.01 0.22 -0.12 -0.04 3.15 3.23 3dqoA1 PHE 71 HB3 0.02 -0.06 -0.18 -0.04 3.06 2.81 3dqoA1 PHE 71 HD2 0.13 0.00 -0.15 -0.04 7.28 7.22 3dqoA1 PHE 71 HE2 0.19 0.05 -0.10 -0.04 7.38 7.49 3dqoA1 PHE 71 HZ 0.12 0.06 -0.08 -0.04 7.32 7.38 3dqoA1 ALA 72 H -0.02 0.28 -0.44 -0.55 8.40 7.67 3dqoA1 ALA 72 HA -0.06 0.11 0.39 -0.75 4.34 4.03 3dqoA1 ALA 72 HB3 -0.00 -0.04 -0.12 -0.04 1.41 1.21 3dqoA1 ARG 73 H -0.05 0.70 0.39 -0.55 8.46 8.95 3dqoA1 ARG 73 HA 0.03 0.28 0.91 -0.75 4.34 4.80 3dqoA1 ARG 73 HB2 0.01 0.01 -0.07 -0.04 1.90 1.81 3dqoA1 ARG 73 HB3 -0.04 -0.12 0.22 -0.04 1.80 1.81 3dqoA1 ARG 73 HG2 -0.04 -0.14 -0.41 -0.04 1.67 1.04 3dqoA1 ARG 73 HG3 -0.03 0.15 -0.02 -0.04 1.67 1.72 3dqoA1 ARG 73 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 3dqoA1 ARG 73 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3dqoA1 TYR 74 H 0.20 0.31 -0.04 -0.55 8.29 8.22 3dqoA1 TYR 74 HA -0.10 0.05 0.67 -0.75 4.56 4.43 3dqoA1 TYR 74 HB2 -0.06 0.03 0.05 -0.04 3.06 3.03 3dqoA1 TYR 74 HB3 -0.10 0.03 -0.23 -0.04 2.98 2.65 3dqoA1 TYR 74 HD2 -0.09 0.11 -0.20 -0.04 7.15 6.93 3dqoA1 TYR 74 HE2 -0.13 0.06 -0.15 -0.04 6.85 6.58 3dqoA1 PRO 75 HA -0.03 0.13 0.57 -0.51 4.44 4.60 3dqoA1 PRO 75 HB2 -0.40 -0.14 -0.04 -0.04 2.28 1.65 3dqoA1 PRO 75 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 3dqoA1 PRO 75 HG2 -0.15 0.01 0.07 -0.04 2.03 1.92 3dqoA1 PRO 75 HG3 -0.08 0.09 0.10 -0.04 2.03 2.10 3dqoA1 PRO 75 HD2 -0.27 -0.03 0.09 -0.04 3.68 3.42 3dqoA1 PRO 75 HD3 -0.24 0.36 0.28 -0.04 3.65 4.00 3dqoA1 ASP 76 H 0.02 0.17 0.14 -0.55 8.40 8.18 3dqoA1 ASP 76 HA 0.01 0.15 0.41 -0.75 4.63 4.44 3dqoA1 ASP 76 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 3dqoA1 ASP 76 HB3 0.06 -0.04 0.13 -0.04 2.70 2.80 3dqoA1 HIS 77 H 0.18 0.08 -0.20 -0.55 8.41 7.92 3dqoA1 HIS 77 HA 0.02 0.08 0.27 -0.75 4.63 4.25 3dqoA1 HIS 77 HB2 0.02 0.03 0.08 -0.04 3.26 3.36 3dqoA1 HIS 77 HB3 0.01 -0.02 0.07 -0.04 3.20 3.21 3dqoA1 HIS 77 HD2 0.01 -0.04 -0.16 -0.04 6.97 6.74 3dqoA1 HIS 77 HE1 -0.03 0.00 0.02 -0.04 7.75 7.69 3dqoA1 MET 78 H -0.21 0.44 -0.69 -0.55 8.47 7.47 3dqoA1 MET 78 HA 0.11 0.19 0.84 -0.75 4.52 4.90 3dqoA1 MET 78 HB2 -0.14 0.09 -0.08 -0.04 2.15 1.98 3dqoA1 MET 78 HB3 0.07 -0.03 0.02 -0.04 2.03 2.05 3dqoA1 MET 78 HG2 -0.18 0.02 -0.08 -0.04 2.63 2.35 3dqoA1 MET 78 HG3 -0.88 -0.06 -0.22 -0.04 2.56 1.35 3dqoA1 MET 78 HE3 -0.27 0.05 -0.09 -0.04 2.10 1.74 3dqoA1 LYS 79 H -0.02 0.51 -0.12 -0.55 8.42 8.24 3dqoA1 LYS 79 HA -0.07 0.07 0.46 -0.75 4.32 4.03 3dqoA1 LYS 79 HB2 -0.03 0.09 0.13 -0.04 1.87 2.01 3dqoA1 LYS 79 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.69 3dqoA1 LYS 79 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 3dqoA1 LYS 79 HG3 0.00 0.08 -0.04 -0.04 1.46 1.46 3dqoA1 LYS 79 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3dqoA1 LYS 79 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3dqoA1 LYS 79 HE2 0.01 0.09 -0.04 -0.04 2.99 3.01 3dqoA1 LYS 79 HE3 0.00 -0.07 -0.07 -0.04 2.99 2.82 3dqoA1 GLN 80 H -0.12 0.15 -0.38 -0.55 8.47 7.58 3dqoA1 GLN 80 HA -0.18 0.07 0.35 -0.75 4.36 3.84 3dqoA1 GLN 80 HB2 -0.24 0.03 0.01 -0.04 2.15 1.90 3dqoA1 GLN 80 HB3 -0.38 0.02 0.01 -0.04 2.02 1.63 3dqoA1 GLN 80 HG2 -0.13 -0.00 0.02 -0.04 2.40 2.26 3dqoA1 GLN 80 HG3 -0.10 -0.01 -0.03 -0.04 2.39 2.21 3dqoA1 GLN 80 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 3dqoA1 GLN 80 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 3dqoA1 HIS 81 H -0.15 0.55 -0.70 -0.55 8.41 7.57 3dqoA1 HIS 81 HA -0.08 0.22 0.78 -0.75 4.63 4.79 3dqoA1 HIS 81 HB2 -0.17 0.12 0.04 -0.04 3.26 3.21 3dqoA1 HIS 81 HB3 -0.14 -0.03 0.14 -0.04 3.20 3.13 3dqoA1 HIS 81 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 3dqoA1 HIS 81 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 3dqoA1 ASP 82 H -0.29 0.38 -0.30 -0.55 8.40 7.64 3dqoA1 ASP 82 HA -0.79 0.11 0.51 -0.75 4.63 3.70 3dqoA1 ASP 82 HB2 -1.09 0.05 0.03 -0.04 2.71 1.66 3dqoA1 ASP 82 HB3 -0.40 0.09 0.19 -0.04 2.70 2.54 3dqoA1 PHE 83 H -0.13 0.35 0.08 -0.55 8.34 8.09 3dqoA1 PHE 83 HA -0.21 0.15 0.46 -0.75 4.62 4.26 3dqoA1 PHE 83 HB2 -0.28 0.20 0.08 -0.04 3.15 3.10 3dqoA1 PHE 83 HB3 -0.76 -0.09 0.06 -0.04 3.06 2.23 3dqoA1 PHE 83 HD2 -0.76 0.02 -0.20 -0.04 7.28 6.31 3dqoA1 PHE 83 HE2 -0.29 0.11 -0.10 -0.04 7.38 7.06 3dqoA1 PHE 83 HZ -0.04 -0.02 -0.30 -0.04 7.32 6.91 3dqoA1 PHE 84 H -0.27 0.08 -0.22 -0.55 8.34 7.38 3dqoA1 PHE 84 HA -0.43 0.10 0.08 -0.75 4.62 3.62 3dqoA1 PHE 84 HB2 -0.08 0.07 -0.14 -0.04 3.15 2.96 3dqoA1 PHE 84 HB3 0.04 -0.04 -0.21 -0.04 3.06 2.81 3dqoA1 PHE 84 HD2 -0.25 0.03 -0.12 -0.04 7.28 6.90 3dqoA1 PHE 84 HE2 0.12 0.03 -0.12 -0.04 7.38 7.38 3dqoA1 PHE 84 HZ 0.06 0.01 -0.14 -0.04 7.32 7.21 3dqoA1 LYS 85 H -0.10 0.09 -0.20 -0.55 8.42 7.66 3dqoA1 LYS 85 HA -0.02 0.10 0.56 -0.75 4.32 4.22 3dqoA1 LYS 85 HB2 -0.15 0.01 0.05 -0.04 1.87 1.74 3dqoA1 LYS 85 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 3dqoA1 LYS 85 HG2 -1.16 0.07 0.05 -0.04 1.46 0.37 3dqoA1 LYS 85 HG3 -0.35 -0.10 0.05 -0.04 1.46 1.02 3dqoA1 LYS 85 HD2 -0.17 -0.07 -0.02 -0.04 1.69 1.38 3dqoA1 LYS 85 HD3 -0.18 0.02 -0.05 -0.04 1.68 1.43 3dqoA1 LYS 85 HE2 -0.12 -0.07 -0.03 -0.04 2.99 2.73 3dqoA1 LYS 85 HE3 -0.70 0.12 0.08 -0.04 2.99 2.44 3dqoA1 SER 86 H -0.20 0.23 -0.43 -0.55 8.46 7.52 3dqoA1 SER 86 HA -0.07 0.04 0.20 -0.75 4.49 3.91 3dqoA1 SER 86 HB2 -0.10 -0.03 0.08 -0.04 3.95 3.86 3dqoA1 SER 86 HB3 -0.15 0.12 0.13 -0.04 3.93 3.99 3dqoA1 ALA 87 H -0.27 0.30 -0.37 -0.55 8.40 7.52 3dqoA1 ALA 87 HA -0.10 0.12 0.48 -0.75 4.34 4.08 3dqoA1 ALA 87 HB3 -0.19 0.04 -0.02 -0.04 1.41 1.19 3dqoA1 MET 88 H 0.07 0.42 -0.41 -0.55 8.47 8.00 3dqoA1 MET 88 HA 0.15 -0.10 0.58 -0.75 4.52 4.39 3dqoA1 MET 88 HB2 0.30 0.21 0.06 -0.04 2.15 2.68 3dqoA1 MET 88 HB3 0.38 -0.05 0.04 -0.04 2.03 2.35 3dqoA1 MET 88 HG2 0.24 0.16 0.02 -0.04 2.63 3.01 3dqoA1 MET 88 HG3 0.63 -0.02 -0.02 -0.04 2.56 3.11 3dqoA1 MET 88 HE3 -0.05 0.04 -0.20 -0.04 2.10 1.85 3dqoA1 PRO 89 HA 0.30 0.04 0.39 -0.51 4.44 4.66 3dqoA1 PRO 89 HB2 0.06 0.04 0.03 -0.04 2.28 2.36 3dqoA1 PRO 89 HB3 -0.15 0.07 0.11 -0.04 2.02 2.01 3dqoA1 PRO 89 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 3dqoA1 PRO 89 HG3 -0.06 0.02 0.09 -0.04 2.03 2.03 3dqoA1 PRO 89 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 3dqoA1 PRO 89 HD3 -0.04 0.13 0.30 -0.04 3.65 3.99 3dqoA1 GLU 90 H 0.05 0.20 0.06 -0.55 8.60 8.37 3dqoA1 GLU 90 HA 0.05 0.04 0.48 -0.75 4.29 4.11 3dqoA1 GLU 90 HB2 0.04 0.12 0.17 -0.04 2.09 2.37 3dqoA1 GLU 90 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.94 3dqoA1 GLU 90 HG2 0.02 -0.09 0.07 -0.04 2.34 2.31 3dqoA1 GLU 90 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 3dqoA1 GLY 91 H 0.06 0.74 0.27 -0.55 8.43 8.96 3dqoA1 GLY 91 HA2 0.01 -0.05 0.08 -0.51 4.01 3.54 3dqoA1 GLY 91 HA3 -0.04 0.28 0.32 -0.51 4.01 4.07 3dqoA1 TYR 92 H -0.40 0.50 0.35 -0.55 8.29 8.18 3dqoA1 TYR 92 HA 0.10 0.07 0.75 -0.75 4.56 4.73 3dqoA1 TYR 92 HB2 0.28 0.12 0.02 -0.04 3.06 3.45 3dqoA1 TYR 92 HB3 0.07 -0.00 -0.08 -0.04 2.98 2.93 3dqoA1 TYR 92 HD2 0.10 0.09 -0.40 -0.04 7.15 6.90 3dqoA1 TYR 92 HE2 0.19 0.03 -0.14 -0.04 6.85 6.88 3dqoA1 VAL 93 H 0.28 0.68 0.35 -0.55 8.24 9.00 3dqoA1 VAL 93 HA 0.15 0.26 1.08 -0.75 4.13 4.87 3dqoA1 VAL 93 HB 0.15 -0.06 0.16 -0.04 2.12 2.32 3dqoA1 VAL 93 HG13 0.10 0.00 -0.04 -0.04 0.97 1.00 3dqoA1 VAL 93 HG23 0.09 0.00 -0.01 -0.04 0.95 0.99 3dqoA1 GLN 94 H 0.18 0.64 0.31 -0.55 8.47 9.06 3dqoA1 GLN 94 HA 0.23 0.23 0.94 -0.75 4.36 5.01 3dqoA1 GLN 94 HB2 0.44 -0.02 -0.09 -0.04 2.15 2.44 3dqoA1 GLN 94 HB3 0.22 -0.04 0.10 -0.04 2.02 2.26 3dqoA1 GLN 94 HG2 0.18 -0.03 -0.28 -0.04 2.40 2.23 3dqoA1 GLN 94 HG3 0.22 0.03 -0.06 -0.04 2.39 2.53 3dqoA1 GLN 94 HE21 0.16 0.05 -0.14 -0.04 6.97 6.99 3dqoA1 GLN 94 HE22 0.17 -0.00 -0.18 -0.04 7.69 7.64 3dqoA1 GLU 95 H 0.13 0.78 0.37 -0.55 8.60 9.33 3dqoA1 GLU 95 HA 0.08 0.28 1.17 -0.75 4.29 5.06 3dqoA1 GLU 95 HB2 0.07 -0.05 0.14 -0.04 2.09 2.21 3dqoA1 GLU 95 HB3 0.05 0.03 0.11 -0.04 1.99 2.15 3dqoA1 GLU 95 HG2 0.06 0.01 0.13 -0.04 2.34 2.49 3dqoA1 GLU 95 HG3 0.09 -0.09 -0.30 -0.04 2.34 2.01 3dqoA1 ARG 96 H 0.05 0.54 0.41 -0.55 8.46 8.90 3dqoA1 ARG 96 HA 0.07 0.30 1.12 -0.75 4.34 5.07 3dqoA1 ARG 96 HB2 0.04 -0.12 -0.02 -0.04 1.90 1.76 3dqoA1 ARG 96 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 3dqoA1 ARG 96 HG2 0.12 0.08 -0.20 -0.04 1.67 1.63 3dqoA1 ARG 96 HG3 0.12 -0.01 -0.32 -0.04 1.67 1.42 3dqoA1 ARG 96 HD2 0.19 -0.07 -0.23 -0.04 3.22 3.07 3dqoA1 ARG 96 HD3 0.11 0.03 -0.22 -0.04 3.22 3.10 3dqoA1 THR 97 H 0.03 0.51 0.37 -0.55 8.28 8.64 3dqoA1 THR 97 HA -0.17 0.29 0.73 -0.75 4.39 4.48 3dqoA1 THR 97 HB -0.10 -0.06 0.18 -0.04 4.32 4.30 3dqoA1 THR 97 HG23 -0.88 -0.01 -0.05 -0.04 1.22 0.24 3dqoA1 ILE 98 H -0.29 0.74 0.27 -0.55 8.25 8.43 3dqoA1 ILE 98 HA -0.43 0.28 1.00 -0.75 4.18 4.28 3dqoA1 ILE 98 HB -0.23 -0.11 0.13 -0.04 1.89 1.63 3dqoA1 ILE 98 HG12 -0.84 0.04 -0.16 -0.04 1.49 0.49 3dqoA1 ILE 98 HG13 -0.21 -0.05 -0.35 -0.04 1.21 0.56 3dqoA1 ILE 98 HG23 -1.08 0.00 -0.29 -0.04 0.93 -0.47 3dqoA1 ILE 98 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.67 3dqoA1 PHE 99 H -0.08 0.85 0.29 -0.55 8.34 8.85 3dqoA1 PHE 99 HA -0.15 0.13 0.75 -0.75 4.62 4.60 3dqoA1 PHE 99 HB2 -0.10 -0.05 0.19 -0.04 3.15 3.15 3dqoA1 PHE 99 HB3 -0.09 0.02 -0.07 -0.04 3.06 2.88 3dqoA1 PHE 99 HD2 0.00 0.10 -0.03 -0.04 7.28 7.31 3dqoA1 PHE 99 HE2 -0.07 0.01 -0.04 -0.04 7.38 7.23 3dqoA1 PHE 99 HZ -0.13 0.00 -0.04 -0.04 7.32 7.12 3dqoA1 PHE 100 H 0.06 0.70 0.30 -0.55 8.34 8.85 3dqoA1 PHE 100 HA -0.01 0.21 0.71 -0.75 4.62 4.78 3dqoA1 PHE 100 HB2 -0.10 0.08 0.08 -0.04 3.15 3.17 3dqoA1 PHE 100 HB3 0.00 -0.04 -0.04 -0.04 3.06 2.94 3dqoA1 PHE 100 HD2 -0.07 0.11 -0.10 -0.04 7.28 7.17 3dqoA1 PHE 100 HE2 -0.71 -0.02 -0.10 -0.04 7.38 6.51 3dqoA1 PHE 100 HZ -0.31 0.14 -0.06 -0.04 7.32 7.05 3dqoA1 LYS 101 H 0.07 0.51 0.29 -0.55 8.42 8.73 3dqoA1 LYS 101 HA 0.03 -0.01 0.25 -0.75 4.32 3.83 3dqoA1 LYS 101 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 3dqoA1 LYS 101 HB3 0.04 -0.08 0.24 -0.04 1.79 1.95 3dqoA1 LYS 101 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 3dqoA1 LYS 101 HG3 0.01 0.03 -0.09 -0.04 1.46 1.36 3dqoA1 LYS 101 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 3dqoA1 LYS 101 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 3dqoA1 LYS 101 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 3dqoA1 LYS 101 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3dqoA1 ASP 102 H 0.01 0.11 0.22 -0.55 8.40 8.20 3dqoA1 ASP 102 HA 0.00 0.00 0.41 -0.75 4.63 4.28 3dqoA1 ASP 102 HB2 0.03 0.19 0.02 -0.04 2.71 2.91 3dqoA1 ASP 102 HB3 0.01 -0.04 0.27 -0.04 2.70 2.90 3dqoA1 ASP 103 H 0.01 0.56 -0.14 -0.55 8.40 8.28 3dqoA1 ASP 103 HA -0.05 0.03 0.48 -0.75 4.63 4.33 3dqoA1 ASP 103 HB2 0.04 0.11 -0.31 -0.04 2.71 2.52 3dqoA1 ASP 103 HB3 0.06 0.06 0.01 -0.04 2.70 2.79 3dqoA1 GLY 104 H -0.64 -0.11 0.14 -0.55 8.43 7.27 3dqoA1 GLY 104 HA2 -0.48 0.16 0.31 -0.51 4.01 3.48 3dqoA1 GLY 104 HA3 -1.81 -0.02 0.17 -0.51 4.01 1.84 3dqoA1 ASN 105 H -0.41 0.42 0.34 -0.55 8.53 8.33 3dqoA1 ASN 105 HA -0.04 0.29 1.07 -0.75 4.76 5.33 3dqoA1 ASN 105 HB2 -0.46 0.09 0.03 -0.04 2.88 2.50 3dqoA1 ASN 105 HB3 -0.19 -0.02 -0.02 -0.04 2.79 2.52 3dqoA1 ASN 105 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.87 3dqoA1 ASN 105 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 3dqoA1 TYR 106 H 0.08 0.54 0.38 -0.55 8.29 8.73 3dqoA1 TYR 106 HA 0.13 0.21 0.99 -0.75 4.56 5.13 3dqoA1 TYR 106 HB2 0.03 -0.05 0.04 -0.04 3.06 3.04 3dqoA1 TYR 106 HB3 0.04 0.04 -0.18 -0.04 2.98 2.84 3dqoA1 TYR 106 HD2 0.22 0.02 -0.14 -0.04 7.15 7.21 3dqoA1 TYR 106 HE2 -0.26 0.08 -0.19 -0.04 6.85 6.43 3dqoA1 LYS 107 H 0.08 0.73 0.40 -0.55 8.42 9.08 3dqoA1 LYS 107 HA -0.03 0.29 1.04 -0.75 4.32 4.87 3dqoA1 LYS 107 HB2 -0.00 -0.04 0.21 -0.04 1.87 2.00 3dqoA1 LYS 107 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 3dqoA1 LYS 107 HG2 -0.07 0.03 0.04 -0.04 1.46 1.42 3dqoA1 LYS 107 HG3 -0.06 -0.08 -0.29 -0.04 1.46 0.99 3dqoA1 LYS 107 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 3dqoA1 LYS 107 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3dqoA1 LYS 107 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3dqoA1 LYS 107 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 3dqoA1 THR 108 H 0.01 0.62 0.36 -0.55 8.28 8.72 3dqoA1 THR 108 HA -0.02 0.33 1.19 -0.75 4.39 5.15 3dqoA1 THR 108 HB 0.00 0.10 0.01 -0.04 4.32 4.39 3dqoA1 THR 108 HG23 -0.01 -0.03 -0.24 -0.04 1.22 0.90 3dqoA1 ARG 109 H 0.01 0.58 0.40 -0.55 8.46 8.90 3dqoA1 ARG 109 HA 0.05 0.18 1.01 -0.75 4.34 4.82 3dqoA1 ARG 109 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 3dqoA1 ARG 109 HB3 0.02 -0.06 0.19 -0.04 1.80 1.90 3dqoA1 ARG 109 HG2 0.05 0.08 -0.15 -0.04 1.67 1.61 3dqoA1 ARG 109 HG3 0.05 0.01 0.09 -0.04 1.67 1.78 3dqoA1 ARG 109 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3dqoA1 ARG 109 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 3dqoA1 ALA 110 H 0.09 0.58 0.37 -0.55 8.40 8.89 3dqoA1 ALA 110 HA 0.05 0.35 1.28 -0.75 4.34 5.27 3dqoA1 ALA 110 HB3 0.09 -0.02 -0.05 -0.04 1.41 1.40 3dqoA1 GLU 111 H 0.04 0.60 0.38 -0.55 8.60 9.06 3dqoA1 GLU 111 HA 0.02 0.23 1.05 -0.75 4.29 4.84 3dqoA1 GLU 111 HB2 0.02 -0.05 0.15 -0.04 2.09 2.16 3dqoA1 GLU 111 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 3dqoA1 GLU 111 HG2 0.05 0.06 -0.03 -0.04 2.34 2.37 3dqoA1 GLU 111 HG3 0.04 -0.07 -0.25 -0.04 2.34 2.02 3dqoA1 VAL 112 H -0.18 0.75 0.34 -0.55 8.24 8.60 3dqoA1 VAL 112 HA -0.12 0.39 1.07 -0.75 4.13 4.72 3dqoA1 VAL 112 HB -1.04 -0.08 0.13 -0.04 2.12 1.09 3dqoA1 VAL 112 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.62 3dqoA1 VAL 112 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.71 3dqoA1 LYS 113 H -0.12 0.64 0.37 -0.55 8.42 8.76 3dqoA1 LYS 113 HA -0.09 0.02 0.46 -0.75 4.32 3.96 3dqoA1 LYS 113 HB2 0.02 0.17 0.09 -0.04 1.87 2.12 3dqoA1 LYS 113 HB3 -0.03 0.05 -0.23 -0.04 1.79 1.54 3dqoA1 LYS 113 HG2 -0.02 -0.08 -0.18 -0.04 1.46 1.14 3dqoA1 LYS 113 HG3 -0.00 -0.01 -0.40 -0.04 1.46 1.00 3dqoA1 LYS 113 HD2 0.02 0.00 -0.04 -0.04 1.69 1.64 3dqoA1 LYS 113 HD3 0.02 0.17 0.02 -0.04 1.68 1.85 3dqoA1 LYS 113 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.81 3dqoA1 LYS 113 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.83 3dqoA1 PHE 114 H 0.18 0.40 0.24 -0.55 8.34 8.61 3dqoA1 PHE 114 HA -0.01 0.19 0.81 -0.75 4.62 4.85 3dqoA1 PHE 114 HB2 -0.04 -0.03 0.22 -0.04 3.15 3.26 3dqoA1 PHE 114 HB3 -0.04 0.15 -0.03 -0.04 3.06 3.10 3dqoA1 PHE 114 HD2 -0.06 0.01 -0.16 -0.04 7.28 7.03 3dqoA1 PHE 114 HE2 -0.30 0.05 -0.10 -0.04 7.38 6.99 3dqoA1 PHE 114 HZ -0.97 0.08 -0.10 -0.04 7.32 6.29 3dqoA1 GLU 115 H 0.07 0.77 0.19 -0.55 8.60 9.09 3dqoA1 GLU 115 HA 0.06 0.11 0.73 -0.75 4.29 4.44 3dqoA1 GLU 115 HB2 0.03 0.00 0.19 -0.04 2.09 2.27 3dqoA1 GLU 115 HB3 0.03 -0.07 0.07 -0.04 1.99 1.98 3dqoA1 GLU 115 HG2 0.01 0.07 -0.24 -0.04 2.34 2.14 3dqoA1 GLU 115 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 3dqoA1 GLY 116 H 0.06 0.15 -0.02 -0.55 8.43 8.08 3dqoA1 GLY 116 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 3dqoA1 GLY 116 HA3 0.04 -0.00 0.58 -0.51 4.01 4.11 3dqoA1 ASP 117 H 0.05 0.09 0.22 -0.55 8.40 8.21 3dqoA1 ASP 117 HA 0.05 0.12 0.45 -0.75 4.63 4.49 3dqoA1 ASP 117 HB2 0.04 -0.03 0.09 -0.04 2.71 2.78 3dqoA1 ASP 117 HB3 0.05 0.05 0.17 -0.04 2.70 2.92 3dqoA1 THR 118 H 0.12 0.38 -0.27 -0.55 8.28 7.97 3dqoA1 THR 118 HA 0.08 0.28 0.78 -0.75 4.39 4.77 3dqoA1 THR 118 HB 0.03 0.03 0.08 -0.04 4.32 4.42 3dqoA1 THR 118 HG23 0.00 0.00 -0.34 -0.04 1.22 0.84 3dqoA1 LEU 119 H -0.02 0.71 0.33 -0.55 8.37 8.85 3dqoA1 LEU 119 HA -0.55 0.13 0.75 -0.75 4.35 3.93 3dqoA1 LEU 119 HB2 -0.55 0.04 0.00 -0.04 1.64 1.09 3dqoA1 LEU 119 HB3 0.10 0.01 0.14 -0.04 1.64 1.85 3dqoA1 LEU 119 HG -0.04 -0.03 -0.13 -0.04 1.64 1.40 3dqoA1 LEU 119 HD13 0.11 0.00 -0.32 -0.04 0.93 0.67 3dqoA1 LEU 119 HD23 -0.61 0.01 -0.22 -0.04 0.89 0.02 3dqoA1 VAL 120 H -0.15 0.72 0.39 -0.55 8.24 8.65 3dqoA1 VAL 120 HA -0.01 0.26 1.04 -0.75 4.13 4.67 3dqoA1 VAL 120 HB -0.03 0.07 0.12 -0.04 2.12 2.25 3dqoA1 VAL 120 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3dqoA1 VAL 120 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 3dqoA1 ASN 121 H 0.04 0.54 0.32 -0.55 8.53 8.89 3dqoA1 ASN 121 HA 0.02 0.21 0.88 -0.75 4.76 5.12 3dqoA1 ASN 121 HB2 0.10 -0.01 -0.05 -0.04 2.88 2.87 3dqoA1 ASN 121 HB3 0.14 -0.07 0.23 -0.04 2.79 3.05 3dqoA1 ASN 121 HD21 0.18 0.18 -0.12 -0.04 7.03 7.23 3dqoA1 ASN 121 HD22 0.22 0.12 0.00 -0.04 7.74 8.04 3dqoA1 ARG 122 H 0.03 0.65 0.30 -0.55 8.46 8.89 3dqoA1 ARG 122 HA 0.06 0.12 0.90 -0.75 4.34 4.66 3dqoA1 ARG 122 HB2 0.02 -0.02 0.23 -0.04 1.90 2.09 3dqoA1 ARG 122 HB3 0.03 -0.00 0.04 -0.04 1.80 1.83 3dqoA1 ARG 122 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 3dqoA1 ARG 122 HG3 0.02 0.04 -0.05 -0.04 1.67 1.64 3dqoA1 ARG 122 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 3dqoA1 ARG 122 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 3dqoA1 ILE 123 H 0.07 0.66 0.46 -0.55 8.25 8.89 3dqoA1 ILE 123 HA 0.04 0.29 1.09 -0.75 4.18 4.84 3dqoA1 ILE 123 HB 0.09 -0.10 0.02 -0.04 1.89 1.85 3dqoA1 ILE 123 HG12 0.10 0.07 -0.21 -0.04 1.49 1.41 3dqoA1 ILE 123 HG13 0.11 -0.13 -0.56 -0.04 1.21 0.60 3dqoA1 ILE 123 HG23 -0.00 -0.03 -0.26 -0.04 0.93 0.60 3dqoA1 ILE 123 HD13 0.24 -0.00 -0.25 -0.04 0.88 0.82 3dqoA1 GLU 124 H 0.00 0.70 0.47 -0.55 8.60 9.23 3dqoA1 GLU 124 HA -0.06 0.22 0.93 -0.75 4.29 4.63 3dqoA1 GLU 124 HB2 -0.02 -0.03 0.23 -0.04 2.09 2.23 3dqoA1 GLU 124 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 3dqoA1 GLU 124 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.34 3dqoA1 GLU 124 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 3dqoA1 LEU 125 H -0.15 0.73 0.40 -0.55 8.37 8.80 3dqoA1 LEU 125 HA -0.09 0.29 1.09 -0.75 4.35 4.87 3dqoA1 LEU 125 HB2 -0.18 0.02 -0.16 -0.04 1.64 1.28 3dqoA1 LEU 125 HB3 -0.26 -0.06 -0.01 -0.04 1.64 1.27 3dqoA1 LEU 125 HG -0.27 0.04 -0.15 -0.04 1.64 1.22 3dqoA1 LEU 125 HD13 -0.53 -0.00 -0.18 -0.04 0.93 0.17 3dqoA1 LEU 125 HD23 -0.38 -0.03 -0.41 -0.04 0.89 0.02 3dqoA1 LYS 126 H -0.05 0.76 0.40 -0.55 8.42 8.97 3dqoA1 LYS 126 HA -0.05 0.24 0.98 -0.75 4.32 4.75 3dqoA1 LYS 126 HB2 -0.01 0.03 0.21 -0.04 1.87 2.06 3dqoA1 LYS 126 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 3dqoA1 LYS 126 HG2 -0.04 -0.01 -0.19 -0.04 1.46 1.18 3dqoA1 LYS 126 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.37 3dqoA1 LYS 126 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 3dqoA1 LYS 126 HD3 -0.06 0.10 0.19 -0.04 1.68 1.86 3dqoA1 LYS 126 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 3dqoA1 LYS 126 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.86 3dqoA1 GLY 127 H 0.07 0.76 0.56 -0.55 8.43 9.27 3dqoA1 GLY 127 HA2 0.45 0.43 1.14 -0.51 4.01 5.52 3dqoA1 GLY 127 HA3 0.40 -0.07 0.39 -0.51 4.01 4.21 3dqoA1 ILE 128 H 0.23 0.65 0.42 -0.55 8.25 8.99 3dqoA1 ILE 128 HA 0.15 0.09 1.00 -0.75 4.18 4.67 3dqoA1 ILE 128 HB 0.03 -0.04 0.15 -0.04 1.89 1.99 3dqoA1 ILE 128 HG12 0.02 0.07 0.04 -0.04 1.49 1.59 3dqoA1 ILE 128 HG13 -0.02 -0.02 -0.16 -0.04 1.21 0.97 3dqoA1 ILE 128 HG23 0.05 0.02 -0.20 -0.04 0.93 0.75 3dqoA1 ILE 128 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 3dqoA1 ASP 129 H 0.04 0.18 0.18 -0.55 8.40 8.25 3dqoA1 ASP 129 HA -0.01 0.08 0.35 -0.75 4.63 4.31 3dqoA1 ASP 129 HB2 -0.12 0.06 -0.31 -0.04 2.71 2.30 3dqoA1 ASP 129 HB3 -0.11 0.04 0.19 -0.04 2.70 2.78 3dqoA1 PHE 130 H 0.21 0.00 -0.36 -0.55 8.34 7.65 3dqoA1 PHE 130 HA -0.02 -0.02 0.66 -0.75 4.62 4.48 3dqoA1 PHE 130 HB2 0.01 0.01 -0.09 -0.04 3.15 3.04 3dqoA1 PHE 130 HB3 -0.05 0.05 -0.09 -0.04 3.06 2.93 3dqoA1 PHE 130 HD2 -0.06 -0.09 -0.11 -0.04 7.28 6.98 3dqoA1 PHE 130 HE2 -0.27 0.08 -0.08 -0.04 7.38 7.07 3dqoA1 PHE 130 HZ -0.46 0.06 -0.34 -0.04 7.32 6.54 3dqoA1 LYS 131 H 0.12 0.05 0.20 -0.55 8.42 8.23 3dqoA1 LYS 131 HA 0.04 0.16 0.66 -0.75 4.32 4.43 3dqoA1 LYS 131 HB2 0.04 -0.12 0.23 -0.04 1.87 1.98 3dqoA1 LYS 131 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 3dqoA1 LYS 131 HG2 0.01 0.05 0.03 -0.04 1.46 1.52 3dqoA1 LYS 131 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 3dqoA1 LYS 131 HD2 0.01 -0.05 0.14 -0.04 1.69 1.75 3dqoA1 LYS 131 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3dqoA1 LYS 131 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 3dqoA1 LYS 131 HE3 -0.01 0.08 0.00 -0.04 2.99 3.03 3dqoA1 GLU 132 H 0.05 0.25 0.10 -0.55 8.60 8.46 3dqoA1 GLU 132 HA 0.04 0.12 0.48 -0.75 4.29 4.18 3dqoA1 GLU 132 HB2 0.03 -0.09 0.08 -0.04 2.09 2.06 3dqoA1 GLU 132 HB3 0.03 0.10 -0.10 -0.04 1.99 1.98 3dqoA1 GLU 132 HG2 0.04 -0.02 0.11 -0.04 2.34 2.44 3dqoA1 GLU 132 HG3 0.04 0.05 0.04 -0.04 2.34 2.42 3dqoA1 ASP 133 H 0.01 0.03 -0.32 -0.55 8.40 7.58 3dqoA1 ASP 133 HA -0.00 0.23 0.52 -0.75 4.63 4.62 3dqoA1 ASP 133 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 3dqoA1 ASP 133 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 3dqoA1 GLY 134 H -0.00 0.33 -0.36 -0.55 8.43 7.85 3dqoA1 GLY 134 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 3dqoA1 GLY 134 HA3 0.01 -0.05 0.37 -0.51 4.01 3.84 3dqoA1 ASN 135 H -0.01 0.20 0.12 -0.55 8.53 8.30 3dqoA1 ASN 135 HA -0.03 0.16 0.12 -0.75 4.76 4.25 3dqoA1 ASN 135 HB2 -0.01 0.02 0.01 -0.04 2.88 2.85 3dqoA1 ASN 135 HB3 -0.02 0.01 -0.06 -0.04 2.79 2.68 3dqoA1 ASN 135 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 3dqoA1 ASN 135 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 3dqoA1 ILE 136 H -0.10 -0.02 -0.32 -0.55 8.25 7.26 3dqoA1 ILE 136 HA -0.32 0.15 0.55 -0.75 4.18 3.80 3dqoA1 ILE 136 HB -0.23 -0.11 0.11 -0.04 1.89 1.62 3dqoA1 ILE 136 HG12 -1.11 0.07 -0.06 -0.04 1.49 0.35 3dqoA1 ILE 136 HG13 -0.45 0.03 -0.13 -0.04 1.21 0.63 3dqoA1 ILE 136 HG23 -0.73 0.04 -0.10 -0.04 0.93 0.10 3dqoA1 ILE 136 HD13 -0.13 -0.03 -0.04 -0.04 0.88 0.63 3dqoA1 LEU 137 H -0.18 0.02 0.00 -0.55 8.37 7.67 3dqoA1 LEU 137 HA -0.42 0.29 0.34 -0.75 4.35 3.80 3dqoA1 LEU 137 HB2 -0.08 0.07 0.05 -0.04 1.64 1.64 3dqoA1 LEU 137 HB3 -0.18 0.11 0.11 -0.04 1.64 1.64 3dqoA1 LEU 137 HG -0.26 -0.19 -0.07 -0.04 1.64 1.07 3dqoA1 LEU 137 HD13 0.08 -0.02 -0.26 -0.04 0.93 0.68 3dqoA1 LEU 137 HD23 -0.36 0.05 -0.07 -0.04 0.89 0.47 3dqoA1 GLY 138 H -0.13 0.08 -0.55 -0.55 8.43 7.28 3dqoA1 GLY 138 HA2 -0.00 0.14 0.59 -0.51 4.01 4.23 3dqoA1 GLY 138 HA3 -0.03 0.04 0.12 -0.51 4.01 3.63 3dqoA1 HIS 139 H -0.28 0.37 -0.47 -0.55 8.41 7.48 3dqoA1 HIS 139 HA -0.08 -0.03 0.31 -0.75 4.63 4.08 3dqoA1 HIS 139 HB2 -0.06 0.11 -0.31 -0.04 3.26 2.96 3dqoA1 HIS 139 HB3 -0.04 -0.06 0.08 -0.04 3.20 3.13 3dqoA1 HIS 139 HD2 -0.10 -0.12 -0.19 -0.04 6.97 6.52 3dqoA1 HIS 139 HE1 -0.20 -0.04 -0.07 -0.04 7.75 7.40 3dqoA1 LYS 140 H -0.04 0.50 0.06 -0.55 8.42 8.39 3dqoA1 LYS 140 HA 0.03 0.27 0.87 -0.75 4.32 4.74 3dqoA1 LYS 140 HB2 -0.00 -0.10 0.04 -0.04 1.87 1.76 3dqoA1 LYS 140 HB3 0.02 -0.14 0.14 -0.04 1.79 1.77 3dqoA1 LYS 140 HG2 0.02 0.20 -0.28 -0.04 1.46 1.35 3dqoA1 LYS 140 HG3 -0.01 0.00 -0.50 -0.04 1.46 0.92 3dqoA1 LYS 140 HD2 0.00 -0.14 -0.17 -0.04 1.69 1.34 3dqoA1 LYS 140 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 3dqoA1 LYS 140 HE2 0.00 0.07 -0.14 -0.04 2.99 2.88 3dqoA1 LYS 140 HE3 -0.01 0.08 -0.46 -0.04 2.99 2.56 3dqoA1 LEU 141 H 0.02 0.12 -0.06 -0.55 8.37 7.90 3dqoA1 LEU 141 HA 0.05 0.15 0.91 -0.75 4.35 4.70 3dqoA1 LEU 141 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.57 3dqoA1 LEU 141 HB3 0.03 0.10 -0.05 -0.04 1.64 1.68 3dqoA1 LEU 141 HG -0.07 0.11 -0.05 -0.04 1.64 1.58 3dqoA1 LEU 141 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.56 3dqoA1 LEU 141 HD23 0.04 -0.00 -0.28 -0.04 0.89 0.61 3dqoA1 GLU 142 H 0.08 0.73 0.22 -0.55 8.60 9.08 3dqoA1 GLU 142 HA 0.11 0.08 0.31 -0.75 4.29 4.03 3dqoA1 GLU 142 HB2 0.08 -0.01 -0.04 -0.04 2.09 2.08 3dqoA1 GLU 142 HB3 0.10 -0.00 -0.17 -0.04 1.99 1.87 3dqoA1 GLU 142 HG2 0.07 0.01 -0.14 -0.04 2.34 2.24 3dqoA1 GLU 142 HG3 0.06 -0.04 -0.48 -0.04 2.34 1.84 3dqoA1 TYR 143 H 0.22 0.15 0.05 -0.55 8.29 8.17 3dqoA1 TYR 143 HA 0.13 0.09 0.45 -0.75 4.56 4.48 3dqoA1 TYR 143 HB2 0.08 0.02 0.12 -0.04 3.06 3.23 3dqoA1 TYR 143 HB3 0.06 -0.00 0.24 -0.04 2.98 3.23 3dqoA1 TYR 143 HD2 0.10 -0.02 0.01 -0.04 7.15 7.20 3dqoA1 TYR 143 HE2 0.00 -0.06 -0.18 -0.04 6.85 6.57 3dqoA1 ASN 144 H 0.09 0.58 0.17 -0.55 8.53 8.82 3dqoA1 ASN 144 HA 0.01 0.10 0.40 -0.75 4.76 4.51 3dqoA1 ASN 144 HB2 0.06 -0.05 0.16 -0.04 2.88 3.02 3dqoA1 ASN 144 HB3 0.07 0.14 0.05 -0.04 2.79 3.01 3dqoA1 ASN 144 HD21 0.06 -0.02 -0.13 -0.04 7.03 6.90 3dqoA1 ASN 144 HD22 0.06 0.05 -0.11 -0.04 7.74 7.70 3dqoA1 TYR 145 H 0.12 0.29 0.17 -0.55 8.29 8.31 3dqoA1 TYR 145 HA 0.11 0.03 0.71 -0.75 4.56 4.66 3dqoA1 TYR 145 HB2 0.03 -0.08 -0.47 -0.04 3.06 2.49 3dqoA1 TYR 145 HB3 0.06 0.16 -0.11 -0.04 2.98 3.05 3dqoA1 TYR 145 HD2 0.14 0.16 -0.03 -0.04 7.15 7.38 3dqoA1 TYR 145 HE2 0.20 0.11 -0.03 -0.04 6.85 7.09 3dqoA1 ASN 146 H -0.23 0.14 0.17 -0.55 8.53 8.06 3dqoA1 ASN 146 HA -0.03 0.12 0.84 -0.75 4.76 4.94 3dqoA1 ASN 146 HB2 -0.36 0.02 0.12 -0.04 2.88 2.62 3dqoA1 ASN 146 HB3 -0.24 0.04 0.19 -0.04 2.79 2.74 3dqoA1 ASN 146 HD21 -0.04 -0.11 0.00 -0.04 7.03 6.84 3dqoA1 ASN 146 HD22 -0.08 0.33 0.17 -0.04 7.74 8.12 3dqoA1 SER 147 H -0.09 0.07 0.22 -0.55 8.46 8.12 3dqoA1 SER 147 HA 0.09 0.23 0.90 -0.75 4.49 4.96 3dqoA1 SER 147 HB2 -0.05 -0.09 0.19 -0.04 3.95 3.96 3dqoA1 SER 147 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 3dqoA1 HIS 148 H 0.17 0.49 0.32 -0.55 8.41 8.85 3dqoA1 HIS 148 HA 0.01 0.09 0.67 -0.75 4.63 4.65 3dqoA1 HIS 148 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.12 3dqoA1 HIS 148 HB3 -0.01 0.09 0.07 -0.04 3.20 3.31 3dqoA1 HIS 148 HD2 -0.01 0.05 0.13 -0.04 6.97 7.09 3dqoA1 HIS 148 HE1 -0.35 -0.07 -0.00 -0.04 7.75 7.29 3dqoA1 ASN 149 H 0.03 0.14 0.19 -0.55 8.53 8.35 3dqoA1 ASN 149 HA -0.03 0.33 1.05 -0.75 4.76 5.36 3dqoA1 ASN 149 HB2 -0.29 -0.04 0.08 -0.04 2.88 2.59 3dqoA1 ASN 149 HB3 -0.68 0.02 -0.02 -0.04 2.79 2.07 3dqoA1 ASN 149 HD21 -0.14 0.00 -0.06 -0.04 7.03 6.79 3dqoA1 ASN 149 HD22 -0.33 -0.01 -0.03 -0.04 7.74 7.33 3dqoA1 VAL 150 H -0.19 0.62 0.31 -0.55 8.24 8.44 3dqoA1 VAL 150 HA -0.31 0.10 0.62 -0.75 4.13 3.79 3dqoA1 VAL 150 HB -0.12 -0.07 0.16 -0.04 2.12 2.04 3dqoA1 VAL 150 HG13 -0.20 0.00 -0.27 -0.04 0.97 0.46 3dqoA1 VAL 150 HG23 -0.82 0.02 -0.19 -0.04 0.95 -0.08 3dqoA1 TYR 151 H 0.22 0.25 0.17 -0.55 8.29 8.38 3dqoA1 TYR 151 HA 0.04 0.20 1.01 -0.75 4.56 5.06 3dqoA1 TYR 151 HB2 0.02 -0.01 0.17 -0.04 3.06 3.19 3dqoA1 TYR 151 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 3dqoA1 TYR 151 HD2 0.05 0.05 -0.03 -0.04 7.15 7.18 3dqoA1 TYR 151 HE2 -0.17 0.02 -0.06 -0.04 6.85 6.60 3dqoA1 ILE 152 H -0.12 0.78 0.46 -0.55 8.25 8.82 3dqoA1 ILE 152 HA 0.01 0.16 0.79 -0.75 4.18 4.38 3dqoA1 ILE 152 HB -0.68 0.01 0.11 -0.04 1.89 1.28 3dqoA1 ILE 152 HG12 0.09 0.01 -0.19 -0.04 1.49 1.35 3dqoA1 ILE 152 HG13 -0.12 -0.01 -0.16 -0.04 1.21 0.88 3dqoA1 ILE 152 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3dqoA1 ILE 152 HD13 0.23 -0.01 -0.14 -0.04 0.88 0.92 3dqoA1 MET 153 H 0.00 0.71 0.40 -0.55 8.47 9.04 3dqoA1 MET 153 HA 0.02 0.17 0.49 -0.75 4.52 4.44 3dqoA1 MET 153 HB2 0.02 0.00 0.19 -0.04 2.15 2.32 3dqoA1 MET 153 HB3 0.03 -0.01 0.17 -0.04 2.03 2.18 3dqoA1 MET 153 HG2 0.03 0.08 0.04 -0.04 2.63 2.74 3dqoA1 MET 153 HG3 0.02 0.05 -0.03 -0.04 2.56 2.56 3dqoA1 MET 153 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 3dqoA1 ALA 154 H 0.01 0.14 0.14 -0.55 8.40 8.14 3dqoA1 ALA 154 HA -0.09 0.19 0.68 -0.75 4.34 4.37 3dqoA1 ALA 154 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3dqoA1 ASP 155 H -0.10 0.85 0.09 -0.55 8.40 8.69 3dqoA1 ASP 155 HA -0.02 0.09 0.58 -0.75 4.63 4.53 3dqoA1 ASP 155 HB2 -0.05 0.04 -0.39 -0.04 2.71 2.27 3dqoA1 ASP 155 HB3 -0.07 0.01 -0.20 -0.04 2.70 2.39 3dqoA1 LYS 156 H -0.01 0.22 -0.09 -0.55 8.42 7.99 3dqoA1 LYS 156 HA -0.01 0.11 0.17 -0.75 4.32 3.84 3dqoA1 LYS 156 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 3dqoA1 LYS 156 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 3dqoA1 LYS 156 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 3dqoA1 LYS 156 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 3dqoA1 LYS 156 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 3dqoA1 LYS 156 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3dqoA1 LYS 156 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 3dqoA1 LYS 156 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 3dqoA1 GLN 157 H -0.00 0.07 -0.09 -0.55 8.47 7.91 3dqoA1 GLN 157 HA 0.01 0.11 0.42 -0.75 4.36 4.14 3dqoA1 GLN 157 HB2 0.01 0.05 -0.10 -0.04 2.15 2.06 3dqoA1 GLN 157 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 3dqoA1 GLN 157 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 3dqoA1 GLN 157 HG3 0.00 -0.12 0.06 -0.04 2.39 2.29 3dqoA1 GLN 157 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 3dqoA1 GLN 157 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3dqoA1 LYS 158 H -0.00 0.22 -0.48 -0.55 8.42 7.60 3dqoA1 LYS 158 HA 0.01 0.22 0.88 -0.75 4.32 4.69 3dqoA1 LYS 158 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 3dqoA1 LYS 158 HB3 0.01 0.04 0.09 -0.04 1.79 1.90 3dqoA1 LYS 158 HG2 0.01 0.09 -0.13 -0.04 1.46 1.39 3dqoA1 LYS 158 HG3 0.01 -0.16 -0.30 -0.04 1.46 0.96 3dqoA1 LYS 158 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 3dqoA1 LYS 158 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 3dqoA1 LYS 158 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 3dqoA1 LYS 158 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.80 3dqoA1 ASN 159 H 0.00 0.31 -0.09 -0.55 8.53 8.21 3dqoA1 ASN 159 HA 0.02 -0.02 0.36 -0.75 4.76 4.37 3dqoA1 ASN 159 HB2 0.03 -0.05 -0.21 -0.04 2.88 2.61 3dqoA1 ASN 159 HB3 0.06 0.20 0.02 -0.04 2.79 3.04 3dqoA1 ASN 159 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 3dqoA1 ASN 159 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 3dqoA1 GLY 160 H -0.07 0.26 -0.11 -0.55 8.43 7.97 3dqoA1 GLY 160 HA2 -0.39 0.11 0.61 -0.51 4.01 3.83 3dqoA1 GLY 160 HA3 -0.21 0.32 0.54 -0.51 4.01 4.15 3dqoA1 ILE 161 H -0.48 0.56 0.37 -0.55 8.25 8.15 3dqoA1 ILE 161 HA -0.22 0.05 0.98 -0.75 4.18 4.24 3dqoA1 ILE 161 HB -0.23 0.09 0.08 -0.04 1.89 1.79 3dqoA1 ILE 161 HG12 -1.12 0.02 -0.01 -0.04 1.49 0.33 3dqoA1 ILE 161 HG13 -0.28 -0.07 -0.12 -0.04 1.21 0.70 3dqoA1 ILE 161 HG23 -0.66 -0.02 -0.21 -0.04 0.93 0.00 3dqoA1 ILE 161 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.34 3dqoA1 LYS 162 H -0.06 0.82 0.33 -0.55 8.42 8.95 3dqoA1 LYS 162 HA 0.02 0.23 0.91 -0.75 4.32 4.73 3dqoA1 LYS 162 HB2 0.06 0.03 0.13 -0.04 1.87 2.06 3dqoA1 LYS 162 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 3dqoA1 LYS 162 HG2 -0.00 0.06 -0.15 -0.04 1.46 1.32 3dqoA1 LYS 162 HG3 0.03 -0.04 -0.14 -0.04 1.46 1.27 3dqoA1 LYS 162 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.65 3dqoA1 LYS 162 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 3dqoA1 LYS 162 HE2 0.01 0.18 0.03 -0.04 2.99 3.17 3dqoA1 LYS 162 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 3dqoA1 VAL 163 H 0.10 0.64 0.34 -0.55 8.24 8.76 3dqoA1 VAL 163 HA 0.11 0.30 1.02 -0.75 4.13 4.80 3dqoA1 VAL 163 HB 0.25 -0.06 -0.13 -0.04 2.12 2.13 3dqoA1 VAL 163 HG13 0.22 0.08 -0.23 -0.04 0.97 1.01 3dqoA1 VAL 163 HG23 0.14 -0.00 -0.33 -0.04 0.95 0.71 3dqoA1 ASN 164 H 0.13 0.35 0.29 -0.55 8.53 8.76 3dqoA1 ASN 164 HA -0.28 0.35 0.99 -0.75 4.76 5.07 3dqoA1 ASN 164 HB2 -0.40 0.01 0.15 -0.04 2.88 2.60 3dqoA1 ASN 164 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.75 3dqoA1 ASN 164 HD21 -0.08 -0.04 -0.04 -0.04 7.03 6.83 3dqoA1 ASN 164 HD22 -0.28 0.00 0.01 -0.04 7.74 7.43 3dqoA1 PHE 165 H -0.38 0.67 0.40 -0.55 8.34 8.48 3dqoA1 PHE 165 HA -0.04 0.06 0.57 -0.75 4.62 4.45 3dqoA1 PHE 165 HB2 -0.06 0.08 0.17 -0.04 3.15 3.30 3dqoA1 PHE 165 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 3dqoA1 PHE 165 HD2 -0.20 0.01 -0.41 -0.04 7.28 6.64 3dqoA1 PHE 165 HE2 -0.43 0.01 -0.23 -0.04 7.38 6.69 3dqoA1 PHE 165 HZ -0.28 0.03 -0.19 -0.04 7.32 6.84 3dqoA1 LYS 166 H 0.13 0.26 0.22 -0.55 8.42 8.48 3dqoA1 LYS 166 HA -0.11 0.18 0.95 -0.75 4.32 4.59 3dqoA1 LYS 166 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3dqoA1 LYS 166 HB3 -0.03 0.00 -0.05 -0.04 1.79 1.67 3dqoA1 LYS 166 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 3dqoA1 LYS 166 HG3 -0.04 -0.05 -0.15 -0.04 1.46 1.18 3dqoA1 LYS 166 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 3dqoA1 LYS 166 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3dqoA1 LYS 166 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 3dqoA1 LYS 166 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.88 3dqoA1 ILE 167 H -0.14 0.64 0.32 -0.55 8.25 8.52 3dqoA1 ILE 167 HA -0.71 0.18 0.82 -0.75 4.18 3.73 3dqoA1 ILE 167 HB -0.19 -0.00 0.14 -0.04 1.89 1.79 3dqoA1 ILE 167 HG12 -0.44 -0.01 -0.19 -0.04 1.49 0.81 3dqoA1 ILE 167 HG13 -0.20 -0.02 -0.09 -0.04 1.21 0.86 3dqoA1 ILE 167 HG23 -0.68 -0.01 -0.24 -0.04 0.93 -0.04 3dqoA1 ILE 167 HD13 -0.54 0.04 -0.08 -0.04 0.88 0.26 3dqoA1 ARG 168 H 0.14 0.23 0.02 -0.55 8.46 8.30 3dqoA1 ARG 168 HA -0.08 0.21 0.95 -0.75 4.34 4.67 3dqoA1 ARG 168 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 3dqoA1 ARG 168 HB3 0.01 -0.00 -0.09 -0.04 1.80 1.67 3dqoA1 ARG 168 HG2 0.00 -0.01 -0.14 -0.04 1.67 1.48 3dqoA1 ARG 168 HG3 0.03 -0.05 -0.33 -0.04 1.67 1.27 3dqoA1 ARG 168 HD2 0.03 0.03 -0.05 -0.04 3.22 3.20 3dqoA1 ARG 168 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 3dqoA1 HIS 169 H -0.02 0.72 0.10 -0.55 8.41 8.66 3dqoA1 HIS 169 HA -0.07 0.14 0.78 -0.75 4.63 4.74 3dqoA1 HIS 169 HB2 0.07 -0.06 0.08 -0.04 3.26 3.32 3dqoA1 HIS 169 HB3 0.05 0.06 -0.07 -0.04 3.20 3.20 3dqoA1 HIS 169 HD2 0.25 0.05 -0.15 -0.04 6.97 7.07 3dqoA1 HIS 169 HE1 0.31 0.15 -0.17 -0.04 7.75 7.99 3dqoA1 ASN 170 H 0.06 0.16 0.06 -0.55 8.53 8.26 3dqoA1 ASN 170 HA 0.05 0.16 0.55 -0.75 4.76 4.77 3dqoA1 ASN 170 HB2 0.06 -0.07 0.06 -0.04 2.88 2.88 3dqoA1 ASN 170 HB3 0.04 0.11 -0.03 -0.04 2.79 2.87 3dqoA1 ASN 170 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 3dqoA1 ASN 170 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.66 3dqoA1 ILE 171 H 0.05 0.62 0.16 -0.55 8.25 8.54 3dqoA1 ILE 171 HA 0.05 0.21 0.80 -0.75 4.18 4.49 3dqoA1 ILE 171 HB 0.04 -0.13 -0.11 -0.04 1.89 1.65 3dqoA1 ILE 171 HG12 0.05 0.02 -0.17 -0.04 1.49 1.34 3dqoA1 ILE 171 HG13 0.06 0.05 -0.26 -0.04 1.21 1.03 3dqoA1 ILE 171 HG23 0.03 -0.04 -0.00 -0.04 0.93 0.87 3dqoA1 ILE 171 HD13 0.04 -0.02 -0.39 -0.04 0.88 0.47 3dqoA1 GLU 172 H 0.04 0.67 0.26 -0.55 8.60 9.02 3dqoA1 GLU 172 HA 0.04 0.05 0.20 -0.75 4.29 3.82 3dqoA1 GLU 172 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.06 3dqoA1 GLU 172 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 3dqoA1 GLU 172 HG2 0.03 0.27 0.22 -0.04 2.34 2.82 3dqoA1 GLU 172 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 3dqoA1 ASP 173 H 0.03 0.01 -0.35 -0.55 8.40 7.53 3dqoA1 ASP 173 HA 0.02 0.21 0.73 -0.75 4.63 4.84 3dqoA1 ASP 173 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 3dqoA1 ASP 173 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 3dqoA1 GLY 174 H 0.03 0.58 -0.28 -0.55 8.43 8.22 3dqoA1 GLY 174 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 3dqoA1 GLY 174 HA3 0.02 0.17 0.86 -0.51 4.01 4.54 3dqoA1 SER 175 H 0.02 -0.06 -0.32 -0.55 8.46 7.56 3dqoA1 SER 175 HA 0.02 0.21 0.64 -0.75 4.49 4.61 3dqoA1 SER 175 HB2 0.02 0.04 0.02 -0.04 3.95 3.98 3dqoA1 SER 175 HB3 0.03 -0.04 0.01 -0.04 3.93 3.88 3dqoA1 VAL 176 H 0.03 0.23 0.17 -0.55 8.24 8.11 3dqoA1 VAL 176 HA 0.05 0.26 0.93 -0.75 4.13 4.62 3dqoA1 VAL 176 HB 0.03 -0.03 -0.17 -0.04 2.12 1.91 3dqoA1 VAL 176 HG13 0.02 0.02 -0.28 -0.04 0.97 0.68 3dqoA1 VAL 176 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.84 3dqoA1 GLN 177 H 0.10 0.80 0.19 -0.55 8.47 9.02 3dqoA1 GLN 177 HA 0.09 0.13 0.85 -0.75 4.36 4.68 3dqoA1 GLN 177 HB2 0.10 -0.03 -0.01 -0.04 2.15 2.17 3dqoA1 GLN 177 HB3 0.19 0.04 0.10 -0.04 2.02 2.31 3dqoA1 GLN 177 HG2 0.20 -0.06 -0.12 -0.04 2.40 2.38 3dqoA1 GLN 177 HG3 0.36 0.06 -0.40 -0.04 2.39 2.38 3dqoA1 GLN 177 HE21 0.14 0.43 -0.04 -0.04 6.97 7.47 3dqoA1 GLN 177 HE22 0.22 0.29 0.03 -0.04 7.69 8.19 3dqoA1 LEU 178 H 0.06 0.15 0.10 -0.55 8.37 8.14 3dqoA1 LEU 178 HA -0.00 0.20 0.65 -0.75 4.35 4.45 3dqoA1 LEU 178 HB2 0.01 -0.07 0.17 -0.04 1.64 1.71 3dqoA1 LEU 178 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 3dqoA1 LEU 178 HG 0.02 0.00 0.04 -0.04 1.64 1.67 3dqoA1 LEU 178 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3dqoA1 LEU 178 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 3dqoA1 ALA 179 H -0.09 0.76 0.32 -0.55 8.40 8.85 3dqoA1 ALA 179 HA -0.41 0.23 0.70 -0.75 4.34 4.10 3dqoA1 ALA 179 HB3 -0.28 -0.01 0.02 -0.04 1.41 1.10 3dqoA1 ASP 180 H -0.14 0.69 0.20 -0.55 8.40 8.61 3dqoA1 ASP 180 HA -0.11 0.08 0.71 -0.75 4.63 4.56 3dqoA1 ASP 180 HB2 0.06 0.03 0.23 -0.04 2.71 2.99 3dqoA1 ASP 180 HB3 0.07 0.03 -0.06 -0.04 2.70 2.70 3dqoA1 HIS 181 H -0.30 0.75 0.49 -0.55 8.41 8.81 3dqoA1 HIS 181 HA -0.28 0.13 0.78 -0.75 4.63 4.51 3dqoA1 HIS 181 HB2 -1.75 0.07 0.17 -0.04 3.26 1.70 3dqoA1 HIS 181 HB3 -0.91 0.03 -0.16 -0.04 3.20 2.12 3dqoA1 HIS 181 HD2 -0.13 0.05 -0.19 -0.04 6.97 6.65 3dqoA1 HIS 181 HE1 -0.14 -0.04 -0.07 -0.04 7.75 7.46 3dqoA1 TYR 182 H 0.09 0.77 0.51 -0.55 8.29 9.11 3dqoA1 TYR 182 HA 0.02 0.18 1.09 -0.75 4.56 5.10 3dqoA1 TYR 182 HB2 0.11 -0.01 0.24 -0.04 3.06 3.37 3dqoA1 TYR 182 HB3 0.07 0.01 0.08 -0.04 2.98 3.10 3dqoA1 TYR 182 HD2 0.17 0.04 -0.02 -0.04 7.15 7.30 3dqoA1 TYR 182 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 3dqoA1 GLN 183 H 0.13 0.44 0.41 -0.55 8.47 8.90 3dqoA1 GLN 183 HA 0.12 0.32 1.07 -0.75 4.36 5.11 3dqoA1 GLN 183 HB2 0.18 -0.02 -0.24 -0.04 2.15 2.02 3dqoA1 GLN 183 HB3 0.19 0.02 -0.01 -0.04 2.02 2.18 3dqoA1 GLN 183 HG2 0.15 -0.06 -0.37 -0.04 2.40 2.08 3dqoA1 GLN 183 HG3 0.16 0.10 -0.07 -0.04 2.39 2.54 3dqoA1 GLN 183 HE21 0.19 -0.03 -0.18 -0.04 6.97 6.92 3dqoA1 GLN 183 HE22 0.23 0.01 -0.21 -0.04 7.69 7.68 3dqoA1 GLN 184 H 0.10 0.68 0.42 -0.55 8.47 9.13 3dqoA1 GLN 184 HA 0.04 0.21 0.97 -0.75 4.36 4.82 3dqoA1 GLN 184 HB2 0.07 -0.08 -0.04 -0.04 2.15 2.06 3dqoA1 GLN 184 HB3 0.06 -0.02 -0.02 -0.04 2.02 2.00 3dqoA1 GLN 184 HG2 0.02 0.03 -0.02 -0.04 2.40 2.40 3dqoA1 GLN 184 HG3 0.02 0.08 0.17 -0.04 2.39 2.61 3dqoA1 GLN 184 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 3dqoA1 GLN 184 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 3dqoA1 ASN 185 H -0.05 0.64 0.38 -0.55 8.53 8.94 3dqoA1 ASN 185 HA 0.14 0.34 1.02 -0.75 4.76 5.51 3dqoA1 ASN 185 HB2 -0.22 -0.15 0.04 -0.04 2.88 2.52 3dqoA1 ASN 185 HB3 0.16 0.08 0.01 -0.04 2.79 3.00 3dqoA1 ASN 185 HD21 0.32 -0.05 -0.11 -0.04 7.03 7.14 3dqoA1 ASN 185 HD22 -0.06 0.02 -0.12 -0.04 7.74 7.54 3dqoA1 THR 186 H 0.23 0.44 0.36 -0.55 8.28 8.76 3dqoA1 THR 186 HA 0.13 0.23 0.96 -0.75 4.39 4.95 3dqoA1 THR 186 HB 0.10 0.20 0.06 -0.04 4.32 4.64 3dqoA1 THR 186 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.98 3dqoA1 PRO 187 HA 0.22 0.09 0.72 -0.51 4.44 4.96 3dqoA1 PRO 187 HB2 0.08 0.11 -0.03 -0.04 2.28 2.40 3dqoA1 PRO 187 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 3dqoA1 PRO 187 HG2 0.11 0.06 0.09 -0.04 2.03 2.25 3dqoA1 PRO 187 HG3 0.18 0.04 0.12 -0.04 2.03 2.33 3dqoA1 PRO 187 HD2 0.15 0.10 0.26 -0.04 3.68 4.14 3dqoA1 PRO 187 HD3 0.31 0.26 0.35 -0.04 3.65 4.54 3dqoA1 ILE 188 H 0.11 0.72 0.30 -0.55 8.25 8.83 3dqoA1 ILE 188 HA 0.08 0.09 0.71 -0.75 4.18 4.30 3dqoA1 ILE 188 HB 0.05 0.08 -0.13 -0.04 1.89 1.86 3dqoA1 ILE 188 HG12 0.06 -0.05 -0.09 -0.04 1.49 1.37 3dqoA1 ILE 188 HG13 0.10 -0.11 -0.29 -0.04 1.21 0.86 3dqoA1 ILE 188 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.78 3dqoA1 ILE 188 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 3dqoA1 GLY 189 H 0.05 0.11 0.05 -0.55 8.43 8.10 3dqoA1 GLY 189 HA2 0.03 0.06 0.50 -0.51 4.01 4.09 3dqoA1 GLY 189 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 3dqoA1 ASP 190 H 0.02 0.05 0.17 -0.55 8.40 8.09 3dqoA1 ASP 190 HA 0.03 0.22 0.67 -0.75 4.63 4.80 3dqoA1 ASP 190 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 3dqoA1 ASP 190 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.62 3dqoA1 GLY 191 H 0.02 -0.10 -0.09 -0.55 8.43 7.71 3dqoA1 GLY 191 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 3dqoA1 GLY 191 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 3dqoA1 PRO 192 HA 0.01 0.10 0.61 -0.51 4.44 4.65 3dqoA1 PRO 192 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 3dqoA1 PRO 192 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3dqoA1 PRO 192 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 3dqoA1 PRO 192 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.05 3dqoA1 PRO 192 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 3dqoA1 PRO 192 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 3dqoA1 VAL 193 H 0.02 0.14 0.15 -0.55 8.24 8.00 3dqoA1 VAL 193 HA -0.06 0.20 0.59 -0.75 4.13 4.11 3dqoA1 VAL 193 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 3dqoA1 VAL 193 HG13 -0.08 0.04 -0.23 -0.04 0.97 0.66 3dqoA1 VAL 193 HG23 0.16 0.02 -0.10 -0.04 0.95 0.99 3dqoA1 LEU 194 H -0.07 0.17 0.03 -0.55 8.37 7.95 3dqoA1 LEU 194 HA -0.02 0.10 0.68 -0.75 4.35 4.35 3dqoA1 LEU 194 HB2 -0.09 -0.03 -0.23 -0.04 1.64 1.24 3dqoA1 LEU 194 HB3 -0.09 0.21 -0.21 -0.04 1.64 1.51 3dqoA1 LEU 194 HG -0.08 -0.05 -0.11 -0.04 1.64 1.36 3dqoA1 LEU 194 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.65 3dqoA1 LEU 194 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 3dqoA1 LEU 195 H 0.02 0.19 0.09 -0.55 8.37 8.13 3dqoA1 LEU 195 HA 0.05 0.17 0.66 -0.75 4.35 4.47 3dqoA1 LEU 195 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 3dqoA1 LEU 195 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 3dqoA1 LEU 195 HG 0.05 0.05 -0.12 -0.04 1.64 1.58 3dqoA1 LEU 195 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 3dqoA1 LEU 195 HD23 0.06 0.06 -0.31 -0.04 0.89 0.65 3dqoA1 PRO 196 HA 0.30 0.05 0.30 -0.51 4.44 4.58 3dqoA1 PRO 196 HB2 0.35 0.28 -0.11 -0.04 2.28 2.76 3dqoA1 PRO 196 HB3 0.23 0.31 0.08 -0.04 2.02 2.59 3dqoA1 PRO 196 HG2 0.07 -0.07 -0.20 -0.04 2.03 1.80 3dqoA1 PRO 196 HG3 0.06 -0.01 -0.05 -0.04 2.03 1.99 3dqoA1 PRO 196 HD2 -0.03 0.01 0.08 -0.04 3.68 3.70 3dqoA1 PRO 196 HD3 -0.00 0.23 0.14 -0.04 3.65 3.97 3dqoA1 ASP 197 H 0.40 0.09 0.11 -0.55 8.40 8.45 3dqoA1 ASP 197 HA 0.07 0.02 0.72 -0.75 4.63 4.68 3dqoA1 ASP 197 HB2 -0.48 -0.01 0.04 -0.04 2.71 2.21 3dqoA1 ASP 197 HB3 -0.06 0.08 0.04 -0.04 2.70 2.72 3dqoA1 ASN 198 H 0.05 0.02 0.17 -0.55 8.53 8.23 3dqoA1 ASN 198 HA 0.07 0.30 0.61 -0.75 4.76 4.99 3dqoA1 ASN 198 HB2 0.06 -0.06 0.18 -0.04 2.88 3.02 3dqoA1 ASN 198 HB3 0.09 0.03 0.09 -0.04 2.79 2.95 3dqoA1 ASN 198 HD21 0.03 -0.02 0.08 -0.04 7.03 7.08 3dqoA1 ASN 198 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 3dqoA1 HIS 199 H -0.04 0.51 0.46 -0.55 8.41 8.80 3dqoA1 HIS 199 HA 0.07 0.06 0.44 -0.75 4.63 4.44 3dqoA1 HIS 199 HB2 -0.13 0.14 0.21 -0.04 3.26 3.45 3dqoA1 HIS 199 HB3 -0.08 0.07 -0.17 -0.04 3.20 2.97 3dqoA1 HIS 199 HD2 -0.13 0.07 -0.12 -0.04 6.97 6.75 3dqoA1 HIS 199 HE1 0.15 -0.02 -0.03 -0.04 7.75 7.81 3dqoA1 TYR 200 H -0.18 0.58 0.36 -0.55 8.29 8.49 3dqoA1 TYR 200 HA -0.28 0.26 1.26 -0.75 4.56 5.04 3dqoA1 TYR 200 HB2 -0.68 0.05 0.01 -0.04 3.06 2.40 3dqoA1 TYR 200 HB3 -0.64 -0.05 -0.15 -0.04 2.98 2.10 3dqoA1 TYR 200 HD2 -0.07 0.04 -0.28 -0.04 7.15 6.81 3dqoA1 TYR 200 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.68 3dqoA1 LEU 201 H -0.07 0.56 0.36 -0.55 8.37 8.68 3dqoA1 LEU 201 HA -0.18 0.22 0.84 -0.75 4.35 4.48 3dqoA1 LEU 201 HB2 0.05 -0.04 0.00 -0.04 1.64 1.61 3dqoA1 LEU 201 HB3 -0.21 0.03 -0.13 -0.04 1.64 1.28 3dqoA1 LEU 201 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 3dqoA1 LEU 201 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 3dqoA1 LEU 201 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 3dqoA1 SER 202 H -0.13 0.76 0.26 -0.55 8.46 8.81 3dqoA1 SER 202 HA 0.10 0.11 0.93 -0.75 4.49 4.88 3dqoA1 SER 202 HB2 -0.01 0.03 0.19 -0.04 3.95 4.12 3dqoA1 SER 202 HB3 0.07 0.00 0.00 -0.04 3.93 3.97 3dqoA1 TYR 203 H 0.19 0.72 0.39 -0.55 8.29 9.04 3dqoA1 TYR 203 HA 0.03 0.34 1.10 -0.75 4.56 5.27 3dqoA1 TYR 203 HB2 0.02 0.07 0.13 -0.04 3.06 3.23 3dqoA1 TYR 203 HB3 0.05 -0.02 -0.19 -0.04 2.98 2.78 3dqoA1 TYR 203 HD2 -0.08 0.04 -0.22 -0.04 7.15 6.85 3dqoA1 TYR 203 HE2 -0.10 -0.00 -0.22 -0.04 6.85 6.48 3dqoA1 GLN 204 H 0.13 0.75 0.38 -0.55 8.47 9.18 3dqoA1 GLN 204 HA 0.15 0.11 0.87 -0.75 4.36 4.73 3dqoA1 GLN 204 HB2 0.27 -0.01 0.16 -0.04 2.15 2.53 3dqoA1 GLN 204 HB3 0.20 0.02 -0.05 -0.04 2.02 2.15 3dqoA1 GLN 204 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.40 3dqoA1 GLN 204 HG3 0.08 0.02 -0.05 -0.04 2.39 2.41 3dqoA1 GLN 204 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.81 3dqoA1 GLN 204 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.53 3dqoA1 SER 205 H 0.17 0.24 0.05 -0.55 8.46 8.37 3dqoA1 SER 205 HA 0.07 0.34 1.07 -0.75 4.49 5.21 3dqoA1 SER 205 HB2 0.03 -0.03 -0.15 -0.04 3.95 3.75 3dqoA1 SER 205 HB3 -0.13 0.00 -0.17 -0.04 3.93 3.59 3dqoA1 ALA 206 H 0.03 0.71 0.33 -0.55 8.40 8.92 3dqoA1 ALA 206 HA 0.06 0.12 0.86 -0.75 4.34 4.62 3dqoA1 ALA 206 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 3dqoA1 LEU 207 H -0.02 0.18 0.17 -0.55 8.37 8.16 3dqoA1 LEU 207 HA -0.07 0.33 0.94 -0.75 4.35 4.79 3dqoA1 LEU 207 HB2 -0.47 0.02 -0.04 -0.04 1.64 1.11 3dqoA1 LEU 207 HB3 -0.69 0.03 -0.04 -0.04 1.64 0.90 3dqoA1 LEU 207 HG -0.05 -0.04 -0.27 -0.04 1.64 1.23 3dqoA1 LEU 207 HD13 -0.25 -0.01 -0.17 -0.04 0.93 0.45 3dqoA1 LEU 207 HD23 -0.10 -0.02 -0.38 -0.04 0.89 0.35 3dqoA1 SER 208 H 0.05 0.68 0.38 -0.55 8.46 9.02 3dqoA1 SER 208 HA 0.19 0.19 0.82 -0.75 4.49 4.93 3dqoA1 SER 208 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 3dqoA1 SER 208 HB3 0.06 0.05 -0.18 -0.04 3.93 3.82 3dqoA1 LYS 209 H 0.06 0.27 0.21 -0.55 8.42 8.40 3dqoA1 LYS 209 HA -0.06 0.11 0.87 -0.75 4.32 4.48 3dqoA1 LYS 209 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 3dqoA1 LYS 209 HB3 -0.01 0.11 -0.03 -0.04 1.79 1.82 3dqoA1 LYS 209 HG2 -0.18 -0.07 -0.29 -0.04 1.46 0.87 3dqoA1 LYS 209 HG3 -0.21 0.01 -0.03 -0.04 1.46 1.19 3dqoA1 LYS 209 HD2 -0.46 0.03 0.05 -0.04 1.69 1.27 3dqoA1 LYS 209 HD3 -0.75 0.04 0.08 -0.04 1.68 1.01 3dqoA1 LYS 209 HE2 -1.57 -0.04 -0.01 -0.04 2.99 1.32 3dqoA1 LYS 209 HE3 -0.66 -0.03 0.03 -0.04 2.99 2.28 3dqoA1 ASP 210 H 0.79 0.18 0.08 -0.55 8.40 8.90 3dqoA1 ASP 210 HA 0.02 0.14 0.65 -0.75 4.63 4.69 3dqoA1 ASP 210 HB2 -0.06 0.04 0.06 -0.04 2.71 2.71 3dqoA1 ASP 210 HB3 -0.33 0.02 0.16 -0.04 2.70 2.52 3dqoA1 PRO 211 HA 0.02 0.12 0.31 -0.51 4.44 4.38 3dqoA1 PRO 211 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 3dqoA1 PRO 211 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 3dqoA1 PRO 211 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3dqoA1 PRO 211 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 3dqoA1 PRO 211 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 3dqoA1 PRO 211 HD3 0.02 0.34 0.30 -0.04 3.65 4.26 3dqoA1 ASN 212 H -0.04 0.02 -0.46 -0.55 8.53 7.51 3dqoA1 ASN 212 HA -0.03 0.18 0.63 -0.75 4.76 4.78 3dqoA1 ASN 212 HB2 -0.06 -0.02 -0.04 -0.04 2.88 2.72 3dqoA1 ASN 212 HB3 -0.04 0.00 0.12 -0.04 2.79 2.83 3dqoA1 ASN 212 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 3dqoA1 ASN 212 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 3dqoA1 GLU 213 H -0.09 0.56 -0.34 -0.55 8.60 8.18 3dqoA1 GLU 213 HA -0.14 0.06 0.79 -0.75 4.29 4.25 3dqoA1 GLU 213 HB2 -0.39 -0.08 -0.02 -0.04 2.09 1.55 3dqoA1 GLU 213 HB3 -0.76 0.10 0.16 -0.04 1.99 1.45 3dqoA1 GLU 213 HG2 -0.89 -0.01 -0.09 -0.04 2.34 1.30 3dqoA1 GLU 213 HG3 -0.37 0.16 -0.25 -0.04 2.34 1.83 3dqoA1 LYS 214 H -0.06 0.11 0.16 -0.55 8.42 8.09 3dqoA1 LYS 214 HA 0.01 0.21 0.67 -0.75 4.32 4.46 3dqoA1 LYS 214 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 3dqoA1 LYS 214 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 3dqoA1 LYS 214 HG2 -0.03 0.00 0.02 -0.04 1.46 1.42 3dqoA1 LYS 214 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 3dqoA1 LYS 214 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 3dqoA1 LYS 214 HD3 -0.01 0.05 -0.13 -0.04 1.68 1.54 3dqoA1 LYS 214 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3dqoA1 LYS 214 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3dqoA1 ARG 215 H -0.03 -0.05 -0.05 -0.55 8.46 7.78 3dqoA1 ARG 215 HA 0.06 0.09 0.50 -0.75 4.34 4.23 3dqoA1 ARG 215 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 3dqoA1 ARG 215 HB3 0.10 0.13 0.10 -0.04 1.80 2.08 3dqoA1 ARG 215 HG2 0.04 0.04 0.03 -0.04 1.67 1.73 3dqoA1 ARG 215 HG3 0.01 -0.10 0.01 -0.04 1.67 1.54 3dqoA1 ARG 215 HD2 0.04 0.06 0.00 -0.04 3.22 3.28 3dqoA1 ARG 215 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3dqoA1 ASP 216 H 0.16 0.18 0.21 -0.55 8.40 8.40 3dqoA1 ASP 216 HA 0.23 0.11 0.59 -0.75 4.63 4.80 3dqoA1 ASP 216 HB2 0.16 0.01 0.17 -0.04 2.71 3.00 3dqoA1 ASP 216 HB3 0.30 0.07 0.30 -0.04 2.70 3.33 3dqoA1 HIS 217 H -0.08 0.27 0.30 -0.55 8.41 8.36 3dqoA1 HIS 217 HA -0.39 0.09 0.90 -0.75 4.63 4.46 3dqoA1 HIS 217 HB2 -0.21 0.19 0.14 -0.04 3.26 3.35 3dqoA1 HIS 217 HB3 -0.07 -0.06 -0.43 -0.04 3.20 2.61 3dqoA1 HIS 217 HD2 -0.17 -0.01 -0.20 -0.04 6.97 6.54 3dqoA1 HIS 217 HE1 -0.08 0.19 0.07 -0.04 7.75 7.88 3dqoA1 MET 218 H -0.60 0.64 0.34 -0.55 8.47 8.31 3dqoA1 MET 218 HA -0.48 0.21 0.80 -0.75 4.52 4.31 3dqoA1 MET 218 HB2 -1.06 -0.01 -0.08 -0.04 2.15 0.96 3dqoA1 MET 218 HB3 -0.48 -0.07 0.04 -0.04 2.03 1.48 3dqoA1 MET 218 HG2 0.03 -0.02 -0.58 -0.04 2.63 2.02 3dqoA1 MET 218 HG3 -0.01 0.07 -0.01 -0.04 2.56 2.58 3dqoA1 MET 218 HE3 0.35 -0.01 -0.22 -0.04 2.10 2.17 3dqoA1 VAL 219 H -0.05 0.61 0.26 -0.55 8.24 8.51 3dqoA1 VAL 219 HA -0.05 0.24 1.01 -0.75 4.13 4.58 3dqoA1 VAL 219 HB 0.02 -0.11 -0.15 -0.04 2.12 1.85 3dqoA1 VAL 219 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 3dqoA1 VAL 219 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 3dqoA1 LEU 220 H -0.03 0.82 0.32 -0.55 8.37 8.94 3dqoA1 LEU 220 HA 0.01 0.25 0.98 -0.75 4.35 4.84 3dqoA1 LEU 220 HB2 0.15 -0.04 -0.20 -0.04 1.64 1.51 3dqoA1 LEU 220 HB3 0.26 -0.01 -0.02 -0.04 1.64 1.83 3dqoA1 LEU 220 HG 0.05 0.00 -0.45 -0.04 1.64 1.19 3dqoA1 LEU 220 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 3dqoA1 LEU 220 HD23 0.20 -0.01 -0.20 -0.04 0.89 0.84 3dqoA1 LEU 221 H -0.02 0.70 0.33 -0.55 8.37 8.84 3dqoA1 LEU 221 HA -0.14 0.30 1.02 -0.75 4.35 4.77 3dqoA1 LEU 221 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.55 3dqoA1 LEU 221 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.68 3dqoA1 LEU 221 HG -0.39 0.08 -0.22 -0.04 1.64 1.06 3dqoA1 LEU 221 HD13 -0.20 0.04 0.01 -0.04 0.93 0.74 3dqoA1 LEU 221 HD23 0.23 -0.02 -0.08 -0.04 0.89 0.97 3dqoA1 GLU 222 H -0.28 0.63 0.32 -0.55 8.60 8.72 3dqoA1 GLU 222 HA -0.04 0.32 1.12 -0.75 4.29 4.94 3dqoA1 GLU 222 HB2 -0.04 -0.03 -0.05 -0.04 2.09 1.93 3dqoA1 GLU 222 HB3 0.02 0.04 -0.23 -0.04 1.99 1.78 3dqoA1 GLU 222 HG2 0.09 0.11 -0.04 -0.04 2.34 2.46 3dqoA1 GLU 222 HG3 0.01 -0.10 -0.33 -0.04 2.34 1.87 3dqoA1 PHE 223 H 0.11 0.55 0.40 -0.55 8.34 8.84 3dqoA1 PHE 223 HA -0.02 0.42 0.93 -0.75 4.62 5.20 3dqoA1 PHE 223 HB2 -0.01 -0.12 0.11 -0.04 3.15 3.09 3dqoA1 PHE 223 HB3 -0.02 0.05 0.00 -0.04 3.06 3.05 3dqoA1 PHE 223 HD2 0.02 0.09 -0.13 -0.04 7.28 7.22 3dqoA1 PHE 223 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.21 3dqoA1 PHE 223 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.15 3dqoA1 VAL 224 H 0.01 0.53 0.32 -0.55 8.24 8.55 3dqoA1 VAL 224 HA -0.42 0.35 1.05 -0.75 4.13 4.36 3dqoA1 VAL 224 HB -0.24 -0.02 -0.07 -0.04 2.12 1.75 3dqoA1 VAL 224 HG13 -0.75 -0.03 -0.24 -0.04 0.97 -0.09 3dqoA1 VAL 224 HG23 -0.43 0.03 -0.39 -0.04 0.95 0.11 3dqoA1 THR 225 H -0.21 0.50 0.33 -0.55 8.28 8.36 3dqoA1 THR 225 HA -0.16 0.24 1.10 -0.75 4.39 4.83 3dqoA1 THR 225 HB -0.09 -0.10 0.12 -0.04 4.32 4.21 3dqoA1 THR 225 HG23 -0.10 0.08 0.00 -0.04 1.22 1.16 3dqoA1 ALA 226 H -0.39 0.69 0.24 -0.55 8.40 8.39 3dqoA1 ALA 226 HA -0.38 0.18 0.88 -0.75 4.34 4.27 3dqoA1 ALA 226 HB3 -1.06 -0.02 0.08 -0.04 1.41 0.36 3dqoA1 ALA 227 H -0.46 0.73 0.45 -0.55 8.40 8.57 3dqoA1 ALA 227 HA -0.26 0.06 0.50 -0.75 4.34 3.88 3dqoA1 ALA 227 HB3 -0.52 0.02 -0.03 -0.04 1.41 0.84 3dqoA1 GLY 228 H -0.11 0.17 0.11 -0.55 8.43 8.05 3dqoA1 GLY 228 HA2 0.11 0.01 0.26 -0.51 4.01 3.89 3dqoA1 GLY 228 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 3dqoA1 ILE 229 H -0.03 0.10 -0.27 -0.55 8.25 7.49 3dqoA1 ILE 229 HA 0.04 0.19 0.63 -0.75 4.18 4.28 3dqoA1 ILE 229 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 3dqoA1 ILE 229 HG12 -0.06 0.08 0.07 -0.04 1.49 1.54 3dqoA1 ILE 229 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.88 3dqoA1 ILE 229 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 3dqoA1 ILE 229 HD13 -0.48 0.01 -0.09 -0.04 0.88 0.28 3dqoA1 THR 230 H 0.05 0.22 -0.10 -0.55 8.28 7.90 3dqoA1 THR 230 HA 0.00 0.15 0.27 -0.75 4.39 4.06 3dqoA1 THR 230 HB -0.04 0.03 0.04 -0.04 4.32 4.31 3dqoA1 THR 230 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15