============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 7 1.000 -54.416 53.303 -2.988 -99.200 -91.000 TYR 9 0.840 -53.044 57.902 5.761 -99.200 -91.000 TRP 11 1.040 -52.835 63.197 8.575 -99.200 -91.000 TRP6 11 1.020 -52.457 65.059 7.167 -99.200 -91.000 PHE 16 1.000 -57.631 71.887 11.297 -99.200 -91.000 PHE 18 1.000 -52.261 74.825 20.831 -99.200 -91.000 PHE 32 1.000 -52.126 57.338 1.482 -99.200 -91.000 TRP 40 1.040 -50.458 56.581 -3.888 -99.200 -91.000 TRP6 40 1.020 -51.197 57.719 -5.823 -99.200 -91.000 TYR 54 0.840 -63.710 78.027 0.776 -99.200 -91.000 TYR 58 0.840 -54.171 70.915 -3.215 -99.200 -91.000 PHE 72 1.000 -58.289 63.402 -6.342 -99.200 -91.000 PHE 74 1.000 -58.342 64.200 -0.755 -99.200 -91.000 TYR 93 0.840 -58.251 65.300 -12.537 -99.200 -91.000 PHE 95 1.000 -52.486 61.873 -8.744 -99.200 -91.000 TRP 101 1.040 -53.651 65.673 -10.554 -99.200 -91.000 TRP6 101 1.020 -54.143 67.542 -11.916 -99.200 -91.000 PHE 103 1.000 -61.643 68.063 -4.629 -99.200 -91.000 PHE 106 1.000 -62.304 68.395 2.079 -99.200 -91.000 PHE 111 1.000 -70.643 72.934 7.451 -99.200 -91.000 PHE 128 1.000 -62.021 56.905 4.360 -99.200 -91.000 TRP 164 1.040 -50.555 8.323 -11.203 -99.200 -91.000 TRP6 164 1.020 -48.689 7.194 -10.292 -99.200 -91.000 PHE 169 1.000 -51.951 -1.937 -21.972 -99.200 -91.000 PHE 181 1.000 -46.161 5.187 -5.159 -99.200 -91.000 HIS 184 0.900 -47.312 4.005 -18.030 -99.200 -91.000 PHE 195 1.000 -38.812 10.606 -12.635 -99.200 -91.000 PHE 199 1.000 -36.844 6.155 -16.413 -99.200 -91.000 HIS 201 0.900 -26.948 10.000 -18.039 -99.200 -91.000 PHE 216 1.000 -42.978 9.419 -6.920 -99.200 -91.000 PHE 222 1.000 -47.352 19.539 -13.390 -99.200 -91.000 TYR 224 0.840 -48.401 8.906 -15.790 -99.200 -91.000 TYR 245 0.840 -37.632 13.700 -8.623 -99.200 -91.000 HIS 277 0.900 -36.468 23.465 -2.361 -99.200 -91.000 PHE 289 1.000 -46.539 39.866 3.518 -99.200 -91.000 TYR 292 0.840 -47.317 47.259 2.438 -99.200 -91.000 HIS 293 0.900 -47.309 43.429 5.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqiA1 GLY 26 HA2 0.00 -0.07 0.17 -0.51 4.01 3.61 3hqiA1 GLY 26 HA3 0.01 -0.10 0.03 -0.51 4.01 3.44 3hqiA1 SER 27 H 0.01 0.23 0.13 -0.55 8.46 8.28 3hqiA1 SER 27 HA 0.01 0.20 0.70 -0.75 4.49 4.65 3hqiA1 SER 27 HB2 0.01 0.16 -0.20 -0.04 3.95 3.88 3hqiA1 SER 27 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 3hqiA1 LYS 28 H 0.02 0.59 0.23 -0.55 8.42 8.71 3hqiA1 LYS 28 HA 0.02 0.12 0.87 -0.75 4.32 4.57 3hqiA1 LYS 28 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 3hqiA1 LYS 28 HB3 0.02 -0.02 0.07 -0.04 1.79 1.83 3hqiA1 LYS 28 HG2 0.03 0.01 -0.28 -0.04 1.46 1.18 3hqiA1 LYS 28 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 3hqiA1 LYS 28 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3hqiA1 LYS 28 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 3hqiA1 LYS 28 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3hqiA1 LYS 28 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 3hqiA1 VAL 29 H 0.02 0.19 0.13 -0.55 8.24 8.03 3hqiA1 VAL 29 HA 0.04 0.42 1.11 -0.75 4.13 4.95 3hqiA1 VAL 29 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 3hqiA1 VAL 29 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 3hqiA1 VAL 29 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 3hqiA1 VAL 30 H 0.08 0.65 0.29 -0.55 8.24 8.71 3hqiA1 VAL 30 HA 0.07 0.17 1.01 -0.75 4.13 4.62 3hqiA1 VAL 30 HB 0.12 -0.05 0.18 -0.04 2.12 2.33 3hqiA1 VAL 30 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 3hqiA1 VAL 30 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 3hqiA1 LYS 31 H 0.10 0.20 0.17 -0.55 8.42 8.34 3hqiA1 LYS 31 HA 0.05 0.44 1.18 -0.75 4.32 5.24 3hqiA1 LYS 31 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 3hqiA1 LYS 31 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 3hqiA1 LYS 31 HG2 -0.01 0.03 -0.15 -0.04 1.46 1.29 3hqiA1 LYS 31 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.26 3hqiA1 LYS 31 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 3hqiA1 LYS 31 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 3hqiA1 LYS 31 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 3hqiA1 LYS 31 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 3hqiA1 PHE 32 H -0.30 0.61 0.40 -0.55 8.34 8.50 3hqiA1 PHE 32 HA 0.01 0.09 0.64 -0.75 4.62 4.60 3hqiA1 PHE 32 HB2 0.05 0.13 0.11 -0.04 3.15 3.40 3hqiA1 PHE 32 HB3 0.02 0.00 -0.03 -0.04 3.06 3.01 3hqiA1 PHE 32 HD2 0.05 0.03 -0.43 -0.04 7.28 6.89 3hqiA1 PHE 32 HE2 -0.37 0.01 -0.20 -0.04 7.38 6.78 3hqiA1 PHE 32 HZ -0.97 -0.01 -0.17 -0.04 7.32 6.12 3hqiA1 SER 33 H 0.10 0.25 0.25 -0.55 8.46 8.50 3hqiA1 SER 33 HA -0.35 0.19 0.99 -0.75 4.49 4.57 3hqiA1 SER 33 HB2 -0.65 0.13 0.15 -0.04 3.95 3.54 3hqiA1 SER 33 HB3 -0.23 -0.09 -0.03 -0.04 3.93 3.54 3hqiA1 TYR 34 H -0.32 0.53 0.35 -0.55 8.29 8.30 3hqiA1 TYR 34 HA -0.17 0.14 0.90 -0.75 4.56 4.68 3hqiA1 TYR 34 HB2 -1.42 0.05 -0.24 -0.04 3.06 1.41 3hqiA1 TYR 34 HB3 -0.88 -0.07 -0.01 -0.04 2.98 1.98 3hqiA1 TYR 34 HD2 -0.27 -0.03 -0.16 -0.04 7.15 6.65 3hqiA1 TYR 34 HE2 -0.16 -0.05 -0.07 -0.04 6.85 6.53 3hqiA1 MET 35 H -0.54 0.21 0.19 -0.55 8.47 7.79 3hqiA1 MET 35 HA 0.13 0.30 0.99 -0.75 4.52 5.19 3hqiA1 MET 35 HB2 -0.13 -0.02 0.14 -0.04 2.15 2.10 3hqiA1 MET 35 HB3 -0.04 0.00 -0.06 -0.04 2.03 1.89 3hqiA1 MET 35 HG2 0.07 0.05 -0.07 -0.04 2.63 2.65 3hqiA1 MET 35 HG3 0.16 -0.06 -0.15 -0.04 2.56 2.47 3hqiA1 MET 35 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.93 3hqiA1 TRP 36 H 0.21 0.72 0.28 -0.55 7.97 8.64 3hqiA1 TRP 36 HA -0.07 0.14 0.93 -0.75 4.62 4.86 3hqiA1 TRP 36 HB2 0.35 -0.00 -0.13 -0.04 3.23 3.41 3hqiA1 TRP 36 HB3 0.12 -0.04 0.14 -0.04 3.23 3.42 3hqiA1 TRP 36 HD1 0.11 0.01 0.08 -0.04 7.22 7.38 3hqiA1 TRP 36 HE1 0.12 0.03 -0.01 -0.04 10.20 10.30 3hqiA1 TRP 36 HE3 0.11 -0.03 -0.11 -0.04 7.59 7.52 3hqiA1 TRP 36 HZ2 0.10 0.12 -0.33 -0.04 7.44 7.29 3hqiA1 TRP 36 HZ3 0.06 -0.04 -0.29 -0.04 7.13 6.83 3hqiA1 TRP 36 HH2 0.09 0.19 -0.44 -0.04 7.19 6.99 3hqiA1 THR 37 H 0.20 0.20 0.13 -0.55 8.28 8.26 3hqiA1 THR 37 HA -0.08 0.30 0.92 -0.75 4.39 4.77 3hqiA1 THR 37 HB 0.03 -0.02 0.09 -0.04 4.32 4.39 3hqiA1 THR 37 HG23 -0.02 -0.01 -0.30 -0.04 1.22 0.85 3hqiA1 ILE 38 H -0.23 0.85 0.29 -0.55 8.25 8.61 3hqiA1 ILE 38 HA -0.18 0.14 0.93 -0.75 4.18 4.31 3hqiA1 ILE 38 HB -0.27 -0.04 0.23 -0.04 1.89 1.78 3hqiA1 ILE 38 HG12 -0.98 0.03 -0.10 -0.04 1.49 0.41 3hqiA1 ILE 38 HG13 -1.32 -0.01 -0.30 -0.04 1.21 -0.46 3hqiA1 ILE 38 HG23 0.05 0.02 -0.08 -0.04 0.93 0.87 3hqiA1 ILE 38 HD13 -1.07 -0.00 -0.07 -0.04 0.88 -0.31 3hqiA1 ASN 39 H 0.01 0.17 0.05 -0.55 8.53 8.21 3hqiA1 ASN 39 HA 0.02 0.03 0.45 -0.75 4.76 4.51 3hqiA1 ASN 39 HB2 0.05 0.01 0.04 -0.04 2.88 2.93 3hqiA1 ASN 39 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 3hqiA1 ASN 39 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 3hqiA1 ASN 39 HD22 0.06 0.00 0.04 -0.04 7.74 7.80 3hqiA1 ASN 40 H 0.03 0.18 0.17 -0.55 8.53 8.37 3hqiA1 ASN 40 HA 0.04 0.03 0.45 -0.75 4.76 4.53 3hqiA1 ASN 40 HB2 0.15 0.10 0.02 -0.04 2.88 3.10 3hqiA1 ASN 40 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 3hqiA1 ASN 40 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.93 3hqiA1 ASN 40 HD22 0.07 0.05 -0.21 -0.04 7.74 7.60 3hqiA1 PHE 41 H 0.19 0.56 -0.00 -0.55 8.34 8.53 3hqiA1 PHE 41 HA -0.01 0.12 0.31 -0.75 4.62 4.28 3hqiA1 PHE 41 HB2 -0.05 0.09 0.03 -0.04 3.15 3.18 3hqiA1 PHE 41 HB3 -0.01 -0.13 0.01 -0.04 3.06 2.89 3hqiA1 PHE 41 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.09 3hqiA1 PHE 41 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 3hqiA1 PHE 41 HZ 0.01 0.02 -0.05 -0.04 7.32 7.25 3hqiA1 SER 42 H 0.14 0.08 -0.05 -0.55 8.46 8.08 3hqiA1 SER 42 HA -0.24 0.13 0.34 -0.75 4.49 3.96 3hqiA1 SER 42 HB2 0.01 0.03 0.09 -0.04 3.95 4.05 3hqiA1 SER 42 HB3 0.06 -0.01 0.07 -0.04 3.93 4.01 3hqiA1 PHE 43 H 0.10 0.19 -1.08 -0.55 8.34 6.99 3hqiA1 PHE 43 HA -0.06 0.09 0.65 -0.75 4.62 4.55 3hqiA1 PHE 43 HB2 -0.03 -0.15 -0.04 -0.04 3.15 2.89 3hqiA1 PHE 43 HB3 -0.03 0.27 0.08 -0.04 3.06 3.33 3hqiA1 PHE 43 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 3hqiA1 PHE 43 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 3hqiA1 PHE 43 HZ -0.01 -0.03 0.00 -0.04 7.32 7.24 3hqiA1 CYS 44 H -0.09 0.46 0.12 -0.55 8.50 8.44 3hqiA1 CYS 44 HA -0.14 -0.07 0.48 -0.75 4.58 4.10 3hqiA1 CYS 44 HB2 -0.07 -0.15 0.08 -0.04 2.97 2.79 3hqiA1 CYS 44 HB3 -0.04 0.05 0.15 -0.04 2.97 3.10 3hqiA1 ARG 45 H -0.16 0.06 0.20 -0.55 8.46 8.01 3hqiA1 ARG 45 HA -0.15 0.17 0.37 -0.75 4.34 3.98 3hqiA1 ARG 45 HB2 -0.10 -0.06 0.07 -0.04 1.90 1.77 3hqiA1 ARG 45 HB3 -0.10 -0.03 0.10 -0.04 1.80 1.73 3hqiA1 ARG 45 HG2 -0.21 0.02 0.05 -0.04 1.67 1.49 3hqiA1 ARG 45 HG3 -0.29 0.10 0.14 -0.04 1.67 1.58 3hqiA1 ARG 45 HD2 -0.13 -0.03 0.04 -0.04 3.22 3.07 3hqiA1 ARG 45 HD3 -0.11 -0.03 0.03 -0.04 3.22 3.07 3hqiA1 GLU 46 H -0.08 -0.01 -0.41 -0.55 8.60 7.56 3hqiA1 GLU 46 HA -0.03 -0.08 0.32 -0.75 4.29 3.75 3hqiA1 GLU 46 HB2 -0.05 0.01 0.00 -0.04 2.09 2.02 3hqiA1 GLU 46 HB3 -0.00 0.09 -0.10 -0.04 1.99 1.94 3hqiA1 GLU 46 HG2 0.04 0.04 -0.19 -0.04 2.34 2.18 3hqiA1 GLU 46 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 3hqiA1 GLU 47 H -0.01 0.01 0.19 -0.55 8.60 8.24 3hqiA1 GLU 47 HA -0.02 0.22 0.82 -0.75 4.29 4.56 3hqiA1 GLU 47 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3hqiA1 GLU 47 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.05 3hqiA1 GLU 47 HG2 -0.03 0.20 -0.02 -0.04 2.34 2.45 3hqiA1 GLU 47 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 3hqiA1 MET 48 H 0.01 0.09 0.15 -0.55 8.47 8.17 3hqiA1 MET 48 HA 0.03 0.18 0.36 -0.75 4.52 4.34 3hqiA1 MET 48 HB2 0.02 -0.04 0.21 -0.04 2.15 2.30 3hqiA1 MET 48 HB3 0.02 -0.10 0.19 -0.04 2.03 2.10 3hqiA1 MET 48 HG2 0.05 0.29 -0.05 -0.04 2.63 2.87 3hqiA1 MET 48 HG3 0.04 -0.15 0.05 -0.04 2.56 2.45 3hqiA1 MET 48 HE3 0.02 -0.06 0.03 -0.04 2.10 2.05 3hqiA1 GLY 49 H 0.05 0.39 0.11 -0.55 8.43 8.43 3hqiA1 GLY 49 HA2 0.03 -0.03 0.40 -0.51 4.01 3.91 3hqiA1 GLY 49 HA3 0.02 0.11 0.81 -0.51 4.01 4.44 3hqiA1 GLU 50 H 0.02 0.67 -0.09 -0.55 8.60 8.66 3hqiA1 GLU 50 HA 0.02 0.03 0.58 -0.75 4.29 4.17 3hqiA1 GLU 50 HB2 0.01 0.02 0.14 -0.04 2.09 2.23 3hqiA1 GLU 50 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 3hqiA1 GLU 50 HG2 0.01 0.03 -0.03 -0.04 2.34 2.30 3hqiA1 GLU 50 HG3 0.01 0.10 -0.06 -0.04 2.34 2.35 3hqiA1 VAL 51 H 0.04 0.15 0.20 -0.55 8.24 8.08 3hqiA1 VAL 51 HA 0.10 0.31 1.14 -0.75 4.13 4.93 3hqiA1 VAL 51 HB 0.07 0.04 -0.20 -0.04 2.12 1.99 3hqiA1 VAL 51 HG13 0.04 -0.02 0.02 -0.04 0.97 0.97 3hqiA1 VAL 51 HG23 0.12 -0.01 -0.32 -0.04 0.95 0.69 3hqiA1 ILE 52 H 0.17 0.64 0.36 -0.55 8.25 8.88 3hqiA1 ILE 52 HA 0.16 0.14 0.99 -0.75 4.18 4.72 3hqiA1 ILE 52 HB 0.33 0.06 0.02 -0.04 1.89 2.26 3hqiA1 ILE 52 HG12 0.14 0.06 0.17 -0.04 1.49 1.83 3hqiA1 ILE 52 HG13 0.24 -0.05 0.15 -0.04 1.21 1.50 3hqiA1 ILE 52 HG23 0.11 -0.01 -0.03 -0.04 0.93 0.96 3hqiA1 ILE 52 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.89 3hqiA1 LYS 53 H 0.17 0.16 0.20 -0.55 8.42 8.40 3hqiA1 LYS 53 HA 0.09 0.27 1.08 -0.75 4.32 5.01 3hqiA1 LYS 53 HB2 -0.05 0.07 0.08 -0.04 1.87 1.92 3hqiA1 LYS 53 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 3hqiA1 LYS 53 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 3hqiA1 LYS 53 HG3 0.06 -0.08 0.11 -0.04 1.46 1.51 3hqiA1 LYS 53 HD2 -0.02 0.10 -0.76 -0.04 1.69 0.98 3hqiA1 LYS 53 HD3 -0.03 0.05 -0.11 -0.04 1.68 1.55 3hqiA1 LYS 53 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 3hqiA1 LYS 53 HE3 0.07 -0.05 0.04 -0.04 2.99 3.01 3hqiA1 SER 54 H -0.56 0.39 0.29 -0.55 8.46 8.04 3hqiA1 SER 54 HA -0.57 0.13 0.70 -0.75 4.49 4.00 3hqiA1 SER 54 HB2 -1.44 -0.06 0.20 -0.04 3.95 2.61 3hqiA1 SER 54 HB3 -3.10 -0.02 0.09 -0.04 3.93 0.86 3hqiA1 SER 55 H -0.23 0.06 0.19 -0.55 8.46 7.94 3hqiA1 SER 55 HA -0.05 0.07 0.54 -0.75 4.49 4.30 3hqiA1 SER 55 HB2 0.07 0.07 0.01 -0.04 3.95 4.06 3hqiA1 SER 55 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 3hqiA1 THR 56 H -0.05 0.06 0.18 -0.55 8.28 7.92 3hqiA1 THR 56 HA -0.14 0.31 0.78 -0.75 4.39 4.58 3hqiA1 THR 56 HB -0.13 -0.01 0.07 -0.04 4.32 4.21 3hqiA1 THR 56 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 3hqiA1 PHE 57 H -0.43 0.61 0.42 -0.55 8.34 8.39 3hqiA1 PHE 57 HA 0.01 0.16 0.77 -0.75 4.62 4.79 3hqiA1 PHE 57 HB2 0.12 0.05 0.10 -0.04 3.15 3.38 3hqiA1 PHE 57 HB3 -0.15 0.05 -0.12 -0.04 3.06 2.80 3hqiA1 PHE 57 HD2 -0.30 0.14 -0.23 -0.04 7.28 6.85 3hqiA1 PHE 57 HE2 -0.28 -0.07 -0.27 -0.04 7.38 6.72 3hqiA1 PHE 57 HZ -0.15 -0.03 -0.23 -0.04 7.32 6.87 3hqiA1 SER 58 H 0.29 0.21 0.19 -0.55 8.46 8.60 3hqiA1 SER 58 HA 0.11 0.13 0.79 -0.75 4.49 4.77 3hqiA1 SER 58 HB2 0.09 0.11 -0.03 -0.04 3.95 4.08 3hqiA1 SER 58 HB3 0.33 0.01 0.04 -0.04 3.93 4.26 3hqiA1 SER 59 H -0.25 0.12 0.05 -0.55 8.46 7.83 3hqiA1 SER 59 HA -0.27 0.23 0.61 -0.75 4.49 4.30 3hqiA1 SER 59 HB2 -0.43 0.07 -0.04 -0.04 3.95 3.50 3hqiA1 SER 59 HB3 -1.26 -0.01 -0.05 -0.04 3.93 2.57 3hqiA1 ASN 62 HA -0.10 -0.05 0.71 -0.75 4.76 4.56 3hqiA1 ASN 62 HB2 -0.14 -0.02 0.16 -0.04 2.88 2.83 3hqiA1 ASN 62 HB3 -0.16 0.07 0.07 -0.04 2.79 2.73 3hqiA1 ASN 62 HD21 -0.51 0.13 -0.00 -0.04 7.03 6.61 3hqiA1 ASN 62 HD22 -0.23 -0.02 -1.30 -0.04 7.74 6.14 3hqiA1 ASP 63 H -0.21 0.13 -1.53 -0.55 8.40 6.25 3hqiA1 ASP 63 HA -0.08 0.06 0.50 -0.75 4.63 4.36 3hqiA1 ASP 63 HB2 -0.15 0.01 0.11 -0.04 2.71 2.63 3hqiA1 ASP 63 HB3 -0.16 0.06 0.12 -0.04 2.70 2.68 3hqiA1 LYS 64 H -0.06 0.12 0.13 -0.55 8.42 8.06 3hqiA1 LYS 64 HA -0.05 0.23 0.65 -0.75 4.32 4.39 3hqiA1 LEU 65 H -0.08 -0.03 -0.25 -0.55 8.37 7.46 3hqiA1 LEU 65 HA -0.26 0.30 0.84 -0.75 4.35 4.48 3hqiA1 LEU 65 HB2 -0.01 -0.07 -0.01 -0.04 1.64 1.50 3hqiA1 LEU 65 HB3 -0.64 0.06 -0.02 -0.04 1.64 0.99 3hqiA1 LEU 65 HG -0.06 -0.13 -0.04 -0.04 1.64 1.37 3hqiA1 LEU 65 HD13 0.12 0.00 -0.08 -0.04 0.93 0.93 3hqiA1 LEU 65 HD23 -0.20 0.03 -0.11 -0.04 0.89 0.58 3hqiA1 LYS 66 H -0.42 0.54 0.29 -0.55 8.42 8.28 3hqiA1 LYS 66 HA -0.15 0.26 0.86 -0.75 4.32 4.54 3hqiA1 LYS 66 HB2 -0.20 -0.11 0.14 -0.04 1.87 1.65 3hqiA1 LYS 66 HB3 -0.17 0.01 -0.01 -0.04 1.79 1.58 3hqiA1 LYS 66 HG2 -0.10 0.05 -0.39 -0.04 1.46 0.98 3hqiA1 LYS 66 HG3 -0.09 -0.03 -0.11 -0.04 1.46 1.19 3hqiA1 LYS 66 HD2 -0.07 -0.05 -0.11 -0.04 1.69 1.42 3hqiA1 LYS 66 HD3 -0.06 0.08 -0.11 -0.04 1.68 1.55 3hqiA1 LYS 66 HE2 0.00 0.06 -0.17 -0.04 2.99 2.84 3hqiA1 LYS 66 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 3hqiA1 TRP 67 H -0.21 0.74 0.37 -0.55 7.97 8.32 3hqiA1 TRP 67 HA -0.33 0.13 1.21 -0.75 4.62 4.87 3hqiA1 TRP 67 HB2 -1.40 0.00 -0.06 -0.04 3.23 1.73 3hqiA1 TRP 67 HB3 -0.47 0.00 0.06 -0.04 3.23 2.79 3hqiA1 TRP 67 HD1 -0.30 0.20 -0.11 -0.04 7.22 6.97 3hqiA1 TRP 67 HE1 -0.15 -0.04 -0.18 -0.04 10.20 9.78 3hqiA1 TRP 67 HE3 -0.35 0.02 -0.36 -0.04 7.59 6.85 3hqiA1 TRP 67 HZ2 -0.03 -0.01 -0.15 -0.04 7.44 7.21 3hqiA1 TRP 67 HZ3 -1.68 0.02 -0.22 -0.04 7.13 5.21 3hqiA1 TRP 67 HH2 -0.39 0.01 -0.21 -0.04 7.19 6.56 3hqiA1 CYS 68 H -0.02 0.54 0.38 -0.55 8.50 8.86 3hqiA1 CYS 68 HA -0.07 0.18 0.57 -0.75 4.58 4.50 3hqiA1 CYS 68 HB2 -0.16 0.17 -0.10 -0.04 2.97 2.84 3hqiA1 CYS 68 HB3 -0.14 -0.05 -0.36 -0.04 2.97 2.38 3hqiA1 LEU 69 H -0.23 0.15 0.18 -0.55 8.37 7.93 3hqiA1 LEU 69 HA 0.13 0.29 1.05 -0.75 4.35 5.07 3hqiA1 LEU 69 HB2 -0.28 -0.05 0.05 -0.04 1.64 1.32 3hqiA1 LEU 69 HB3 0.20 0.04 0.02 -0.04 1.64 1.86 3hqiA1 LEU 69 HG 0.11 -0.04 -0.13 -0.04 1.64 1.54 3hqiA1 LEU 69 HD13 0.39 0.00 -0.13 -0.04 0.93 1.15 3hqiA1 LEU 69 HD23 0.42 0.01 -0.11 -0.04 0.89 1.17 3hqiA1 ARG 70 H 0.13 0.52 0.35 -0.55 8.46 8.90 3hqiA1 ARG 70 HA 0.18 0.25 1.02 -0.75 4.34 5.04 3hqiA1 ARG 70 HB2 0.19 -0.02 -0.00 -0.04 1.90 2.02 3hqiA1 ARG 70 HB3 0.21 0.01 -0.20 -0.04 1.80 1.78 3hqiA1 ARG 70 HG2 0.07 0.05 -0.15 -0.04 1.67 1.60 3hqiA1 ARG 70 HG3 0.05 -0.01 -0.33 -0.04 1.67 1.34 3hqiA1 ARG 70 HD2 -0.01 0.03 -0.18 -0.04 3.22 3.01 3hqiA1 ARG 70 HD3 -0.01 -0.03 -0.23 -0.04 3.22 2.92 3hqiA1 VAL 71 H 0.32 0.71 0.32 -0.55 8.24 9.04 3hqiA1 VAL 71 HA 0.14 0.56 1.24 -0.75 4.13 5.32 3hqiA1 VAL 71 HB 0.24 -0.07 -0.17 -0.04 2.12 2.08 3hqiA1 VAL 71 HG13 0.16 0.03 0.01 -0.04 0.97 1.12 3hqiA1 VAL 71 HG23 0.09 -0.02 -0.19 -0.04 0.95 0.79 3hqiA1 ASN 72 H 0.15 0.54 0.28 -0.55 8.53 8.95 3hqiA1 ASN 72 HA 0.12 0.37 0.97 -0.75 4.76 5.47 3hqiA1 ASN 72 HB2 0.17 -0.15 0.19 -0.04 2.88 3.04 3hqiA1 ASN 72 HB3 0.12 0.19 0.03 -0.04 2.79 3.09 3hqiA1 ASN 72 HD21 0.07 -0.03 -0.36 -0.04 7.03 6.67 3hqiA1 ASN 72 HD22 0.08 0.11 -0.45 -0.04 7.74 7.44 3hqiA1 PRO 73 HA 0.23 -0.03 0.35 -0.51 4.44 4.48 3hqiA1 PRO 73 HB2 -0.03 0.12 -0.06 -0.04 2.28 2.28 3hqiA1 PRO 73 HB3 -0.14 0.04 0.02 -0.04 2.02 1.90 3hqiA1 PRO 73 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 3hqiA1 PRO 73 HG3 0.15 -0.02 0.01 -0.04 2.03 2.13 3hqiA1 PRO 73 HD2 0.07 0.26 0.16 -0.04 3.68 4.13 3hqiA1 PRO 73 HD3 0.12 0.28 -0.00 -0.04 3.65 4.02 3hqiA1 LYS 74 H 0.06 0.11 -0.51 -0.55 8.42 7.54 3hqiA1 LYS 74 HA 0.07 0.30 0.93 -0.75 4.32 4.86 3hqiA1 LYS 74 HB2 0.03 -0.11 -0.21 -0.04 1.87 1.54 3hqiA1 LYS 74 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 3hqiA1 LYS 74 HG2 -0.01 -0.02 -0.36 -0.04 1.46 1.03 3hqiA1 LYS 74 HG3 -0.01 -0.12 -0.07 -0.04 1.46 1.22 3hqiA1 LYS 74 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 3hqiA1 LYS 74 HD3 -0.00 0.11 -0.19 -0.04 1.68 1.56 3hqiA1 LYS 74 HE2 -0.09 0.11 -0.09 -0.04 2.99 2.88 3hqiA1 LYS 74 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 3hqiA1 GLY 75 H 0.13 0.46 -0.04 -0.55 8.43 8.43 3hqiA1 GLY 75 HA2 0.14 -0.04 0.25 -0.51 4.01 3.85 3hqiA1 GLY 75 HA3 0.13 0.19 0.16 -0.51 4.01 3.98 3hqiA1 LEU 76 H 0.10 0.11 -0.32 -0.55 8.37 7.72 3hqiA1 LEU 76 HA 0.06 0.17 0.75 -0.75 4.35 4.58 3hqiA1 LEU 76 HB2 0.06 -0.23 0.07 -0.04 1.64 1.50 3hqiA1 LEU 76 HB3 0.04 0.03 -0.04 -0.04 1.64 1.62 3hqiA1 LEU 76 HG 0.08 0.11 -0.22 -0.04 1.64 1.57 3hqiA1 LEU 76 HD13 0.19 -0.08 -0.27 -0.04 0.93 0.74 3hqiA1 LEU 76 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3hqiA1 ASP 77 H 0.06 0.08 -0.11 -0.55 8.40 7.88 3hqiA1 ASP 77 HA 0.03 0.16 0.33 -0.75 4.63 4.39 3hqiA1 SER 80 HA 0.09 -0.05 -74.66 -0.75 4.49 -70.89 3hqiA1 SER 80 HB2 0.11 0.01 -0.08 -0.04 3.95 3.95 3hqiA1 SER 80 HB3 0.16 -0.06 -0.28 -0.04 3.93 3.71 3hqiA1 LYS 81 H 0.08 0.15 -0.08 -0.55 8.42 8.02 3hqiA1 LYS 81 HA 0.07 0.37 0.28 -0.75 4.32 4.29 3hqiA1 ASP 82 H 0.10 0.02 -0.29 -0.55 8.40 7.69 3hqiA1 ASP 82 HA -0.01 0.22 0.76 -0.75 4.63 4.85 3hqiA1 ASP 82 HB2 -0.11 0.01 0.02 -0.04 2.71 2.58 3hqiA1 ASP 82 HB3 -0.15 -0.12 0.19 -0.04 2.70 2.58 3hqiA1 TYR 83 H 0.22 0.63 -0.26 -0.55 8.29 8.32 3hqiA1 TYR 83 HA 0.05 0.10 1.08 -0.75 4.56 5.04 3hqiA1 TYR 83 HB2 0.06 0.19 0.02 -0.04 3.06 3.29 3hqiA1 TYR 83 HB3 0.07 -0.01 0.03 -0.04 2.98 3.03 3hqiA1 TYR 83 HD2 0.02 -0.05 -0.38 -0.04 7.15 6.70 3hqiA1 TYR 83 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 3hqiA1 LEU 84 H 0.25 0.35 0.29 -0.55 8.37 8.72 3hqiA1 LEU 84 HA 0.19 0.32 0.73 -0.75 4.35 4.83 3hqiA1 LEU 84 HB2 0.21 -0.01 0.13 -0.04 1.64 1.93 3hqiA1 LEU 84 HB3 0.24 -0.05 -0.15 -0.04 1.64 1.63 3hqiA1 LEU 84 HG 0.26 0.01 -0.07 -0.04 1.64 1.81 3hqiA1 LEU 84 HD13 0.26 0.03 -0.12 -0.04 0.93 1.07 3hqiA1 LEU 84 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 3hqiA1 SER 85 H 0.14 0.34 0.22 -0.55 8.46 8.62 3hqiA1 SER 85 HA 0.02 0.28 0.98 -0.75 4.49 5.01 3hqiA1 SER 85 HB2 0.20 -0.08 0.15 -0.04 3.95 4.19 3hqiA1 SER 85 HB3 0.30 -0.04 -0.04 -0.04 3.93 4.10 3hqiA1 LEU 86 H -0.31 0.40 0.24 -0.55 8.37 8.15 3hqiA1 LEU 86 HA -0.22 0.45 1.08 -0.75 4.35 4.90 3hqiA1 LEU 86 HB2 -0.47 -0.03 -0.11 -0.04 1.64 0.98 3hqiA1 LEU 86 HB3 -0.82 -0.06 0.12 -0.04 1.64 0.85 3hqiA1 LEU 86 HG -1.95 -0.03 -0.13 -0.04 1.64 -0.50 3hqiA1 LEU 86 HD13 -0.18 0.03 -0.07 -0.04 0.93 0.66 3hqiA1 LEU 86 HD23 -1.19 -0.00 -0.07 -0.04 0.89 -0.42 3hqiA1 TYR 87 H -0.05 0.61 0.36 -0.55 8.29 8.67 3hqiA1 TYR 87 HA -0.01 0.13 0.93 -0.75 4.56 4.86 3hqiA1 TYR 87 HB2 -0.00 -0.01 -0.13 -0.04 3.06 2.88 3hqiA1 TYR 87 HB3 -0.01 0.03 -0.21 -0.04 2.98 2.76 3hqiA1 TYR 87 HD2 -0.01 0.00 -0.48 -0.04 7.15 6.62 3hqiA1 TYR 87 HE2 0.01 -0.01 -0.31 -0.04 6.85 6.50 3hqiA1 LEU 88 H 0.15 0.80 0.41 -0.55 8.37 9.18 3hqiA1 LEU 88 HA 0.24 0.14 0.81 -0.75 4.35 4.79 3hqiA1 LEU 88 HB2 -0.12 -0.04 0.04 -0.04 1.64 1.48 3hqiA1 LEU 88 HB3 -0.16 0.03 0.16 -0.04 1.64 1.63 3hqiA1 LEU 88 HG 0.04 -0.00 -0.27 -0.04 1.64 1.37 3hqiA1 LEU 88 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.80 3hqiA1 LEU 88 HD23 -0.53 -0.01 -0.15 -0.04 0.89 0.16 3hqiA1 LEU 89 H 0.18 0.59 0.30 -0.55 8.37 8.89 3hqiA1 LEU 89 HA 0.22 0.26 1.08 -0.75 4.35 5.15 3hqiA1 LEU 89 HB2 0.05 -0.03 -0.26 -0.04 1.64 1.36 3hqiA1 LEU 89 HB3 0.05 0.04 -0.07 -0.04 1.64 1.62 3hqiA1 LEU 89 HG -0.04 -0.09 -0.64 -0.04 1.64 0.83 3hqiA1 LEU 89 HD13 -0.03 0.06 -0.34 -0.04 0.93 0.58 3hqiA1 LEU 89 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.59 3hqiA1 LEU 90 H 0.15 0.56 0.17 -0.55 8.37 8.70 3hqiA1 LEU 90 HA -0.62 0.07 0.66 -0.75 4.35 3.70 3hqiA1 LEU 90 HB2 -0.50 -0.02 -0.03 -0.04 1.64 1.04 3hqiA1 LEU 90 HB3 -0.12 0.07 0.06 -0.04 1.64 1.61 3hqiA1 LEU 90 HG -0.48 -0.04 -0.42 -0.04 1.64 0.65 3hqiA1 LEU 90 HD13 -1.91 0.04 -0.09 -0.04 0.93 -1.07 3hqiA1 LEU 90 HD23 -0.29 -0.04 -0.39 -0.04 0.89 0.13 3hqiA1 VAL 91 H -0.32 0.47 0.39 -0.55 8.24 8.23 3hqiA1 VAL 91 HA -0.14 0.08 0.62 -0.75 4.13 3.94 3hqiA1 VAL 91 HB -0.18 0.01 -0.02 -0.04 2.12 1.88 3hqiA1 VAL 91 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.69 3hqiA1 VAL 91 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.64 3hqiA1 SER 92 H -0.31 0.41 0.26 -0.55 8.46 8.28 3hqiA1 SER 92 HA -0.16 0.17 0.90 -0.75 4.49 4.64 3hqiA1 CYS 93 H -0.13 0.30 0.20 -0.55 8.50 8.33 3hqiA1 CYS 93 HA -0.16 0.25 0.41 -0.75 4.58 4.33 3hqiA1 CYS 93 HB2 -0.16 0.09 -0.03 -0.04 2.97 2.82 3hqiA1 CYS 93 HB3 -0.29 0.07 -0.29 -0.04 2.97 2.42 3hqiA1 PRO 94 HA -0.05 0.06 0.44 -0.51 4.44 4.38 3hqiA1 PRO 94 HB2 -0.03 0.05 0.20 -0.04 2.28 2.46 3hqiA1 PRO 94 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 3hqiA1 PRO 94 HG2 -0.04 0.10 -0.04 -0.04 2.03 2.01 3hqiA1 PRO 94 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 3hqiA1 PRO 94 HD2 -0.09 0.08 0.03 -0.04 3.68 3.66 3hqiA1 PRO 94 HD3 -0.08 0.23 0.07 -0.04 3.65 3.83 3hqiA1 LYS 95 H -0.05 0.55 0.08 -0.55 8.42 8.44 3hqiA1 LYS 95 HA -0.03 0.01 0.24 -0.75 4.32 3.78 3hqiA1 GLU 97 HA 0.05 0.04 0.42 -0.75 4.29 4.05 3hqiA1 GLU 97 HB2 0.09 -0.01 0.01 -0.04 2.09 2.15 3hqiA1 GLU 97 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 3hqiA1 GLU 97 HG2 0.04 0.01 0.09 -0.04 2.34 2.44 3hqiA1 GLU 97 HG3 0.06 -0.02 -0.21 -0.04 2.34 2.13 3hqiA1 VAL 98 H 0.18 0.59 0.32 -0.55 8.24 8.78 3hqiA1 VAL 98 HA 0.13 0.21 0.99 -0.75 4.13 4.70 3hqiA1 VAL 98 HB 0.19 -0.06 -0.02 -0.04 2.12 2.19 3hqiA1 VAL 98 HG13 0.37 -0.01 -0.22 -0.04 0.97 1.06 3hqiA1 VAL 98 HG23 0.00 0.01 -0.26 -0.04 0.95 0.66 3hqiA1 ARG 99 H 0.16 0.26 0.20 -0.55 8.46 8.53 3hqiA1 ARG 99 HA 0.21 0.22 0.79 -0.75 4.34 4.80 3hqiA1 ARG 99 HB2 0.09 0.28 0.31 -0.04 1.90 2.54 3hqiA1 ARG 99 HB3 0.07 -0.06 0.01 -0.04 1.80 1.78 3hqiA1 ARG 99 HG2 0.04 -0.02 -0.09 -0.04 1.67 1.57 3hqiA1 ARG 99 HG3 0.09 -0.04 -0.19 -0.04 1.67 1.50 3hqiA1 ARG 99 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 3hqiA1 ARG 99 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 3hqiA1 ALA 100 H 0.36 0.68 0.27 -0.55 8.40 9.16 3hqiA1 ALA 100 HA 0.13 0.28 1.02 -0.75 4.34 5.01 3hqiA1 ALA 100 HB3 0.14 0.01 -0.20 -0.04 1.41 1.32 3hqiA1 LYS 101 H 0.04 0.62 0.34 -0.55 8.42 8.87 3hqiA1 LYS 101 HA 0.03 0.22 0.83 -0.75 4.32 4.64 3hqiA1 LYS 101 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 3hqiA1 LYS 101 HB3 -0.09 0.07 -0.04 -0.04 1.79 1.69 3hqiA1 LYS 101 HG2 -0.06 0.03 -0.58 -0.04 1.46 0.81 3hqiA1 LYS 101 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.17 3hqiA1 LYS 101 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 3hqiA1 LYS 101 HD3 -0.06 0.07 -0.13 -0.04 1.68 1.53 3hqiA1 LYS 101 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.82 3hqiA1 LYS 101 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.80 3hqiA1 PHE 102 H -0.49 0.23 0.29 -0.55 8.34 7.82 3hqiA1 PHE 102 HA -0.28 0.39 0.93 -0.75 4.62 4.91 3hqiA1 PHE 102 HB2 -0.52 0.00 0.07 -0.04 3.15 2.67 3hqiA1 PHE 102 HB3 -0.27 0.03 -0.12 -0.04 3.06 2.65 3hqiA1 PHE 102 HD2 -0.17 0.04 -0.25 -0.04 7.28 6.86 3hqiA1 PHE 102 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 3hqiA1 PHE 102 HZ -0.29 -0.02 -0.12 -0.04 7.32 6.84 3hqiA1 LYS 103 H -0.26 0.51 0.39 -0.55 8.42 8.51 3hqiA1 LYS 103 HA -0.04 0.15 0.96 -0.75 4.32 4.63 3hqiA1 LYS 103 HB2 -0.09 0.03 -0.12 -0.04 1.87 1.65 3hqiA1 LYS 103 HB3 -0.13 -0.05 0.07 -0.04 1.79 1.64 3hqiA1 LYS 103 HG2 0.03 0.06 -0.34 -0.04 1.46 1.17 3hqiA1 LYS 103 HG3 0.01 -0.03 -0.17 -0.04 1.46 1.24 3hqiA1 LYS 103 HD2 -0.02 0.01 -0.12 -0.04 1.69 1.52 3hqiA1 LYS 103 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.47 3hqiA1 LYS 103 HE2 0.08 -0.01 -0.18 -0.04 2.99 2.84 3hqiA1 LYS 103 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.83 3hqiA1 PHE 104 H 0.23 0.76 0.43 -0.55 8.34 9.21 3hqiA1 PHE 104 HA 0.02 0.36 1.22 -0.75 4.62 5.46 3hqiA1 PHE 104 HB2 -0.01 0.03 0.17 -0.04 3.15 3.30 3hqiA1 PHE 104 HB3 -0.38 0.03 0.05 -0.04 3.06 2.72 3hqiA1 PHE 104 HD2 0.24 0.07 -0.06 -0.04 7.28 7.48 3hqiA1 PHE 104 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 3hqiA1 PHE 104 HZ -0.08 -0.01 -0.38 -0.04 7.32 6.82 3hqiA1 SER 105 H 0.33 0.54 0.43 -0.55 8.46 9.21 3hqiA1 SER 105 HA 0.39 0.27 0.53 -0.75 4.49 4.93 3hqiA1 SER 105 HB2 0.19 -0.06 0.07 -0.04 3.95 4.10 3hqiA1 SER 105 HB3 0.21 -0.02 -0.21 -0.04 3.93 3.86 3hqiA1 ILE 106 H 0.17 0.60 0.32 -0.55 8.25 8.78 3hqiA1 ILE 106 HA 0.15 0.24 1.09 -0.75 4.18 4.91 3hqiA1 ILE 106 HB 0.06 -0.03 0.06 -0.04 1.89 1.95 3hqiA1 ILE 106 HG12 0.23 0.01 -0.13 -0.04 1.49 1.56 3hqiA1 ILE 106 HG13 0.21 -0.00 -0.17 -0.04 1.21 1.21 3hqiA1 ILE 106 HG23 0.01 0.03 0.00 -0.04 0.93 0.94 3hqiA1 ILE 106 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3hqiA1 LEU 107 H 0.04 0.55 0.27 -0.55 8.37 8.70 3hqiA1 LEU 107 HA -0.01 0.41 0.90 -0.75 4.35 4.89 3hqiA1 LEU 107 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.59 3hqiA1 LEU 107 HB3 -0.07 -0.01 -0.09 -0.04 1.64 1.43 3hqiA1 LEU 107 HG 0.02 -0.02 -0.26 -0.04 1.64 1.34 3hqiA1 LEU 107 HD13 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3hqiA1 LEU 107 HD23 -0.16 0.03 -0.44 -0.04 0.89 0.27 3hqiA1 ASN 108 H -0.02 0.33 0.19 -0.55 8.53 8.49 3hqiA1 ASN 108 HA -0.02 0.31 0.79 -0.75 4.76 5.09 3hqiA1 ASN 108 HB2 -0.02 -0.09 0.26 -0.04 2.88 3.00 3hqiA1 ASN 108 HB3 -0.01 0.13 0.08 -0.04 2.79 2.96 3hqiA1 ASN 108 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 3hqiA1 ASN 108 HD22 -0.00 0.11 -0.01 -0.04 7.74 7.80 3hqiA1 ALA 109 H -0.02 0.24 0.20 -0.55 8.40 8.28 3hqiA1 ALA 109 HA -0.02 0.13 0.39 -0.75 4.34 4.08 3hqiA1 ALA 109 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 3hqiA1 LYS 110 H -0.02 0.04 -0.17 -0.55 8.42 7.72 3hqiA1 LYS 110 HA -0.02 0.17 0.55 -0.75 4.32 4.26 3hqiA1 LYS 110 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 3hqiA1 LYS 110 HB3 -0.02 0.04 0.10 -0.04 1.79 1.87 3hqiA1 LYS 110 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 3hqiA1 LYS 110 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.36 3hqiA1 LYS 110 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3hqiA1 LYS 110 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3hqiA1 LYS 110 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3hqiA1 LYS 110 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3hqiA1 GLY 111 H -0.04 0.42 -0.59 -0.55 8.43 7.68 3hqiA1 GLY 111 HA2 -0.07 0.10 0.20 -0.51 4.01 3.73 3hqiA1 GLY 111 HA3 -0.07 0.10 0.47 -0.51 4.01 4.00 3hqiA1 GLU 112 H -0.04 -0.09 -0.20 -0.55 8.60 7.72 3hqiA1 GLU 112 HA -0.05 0.16 0.59 -0.75 4.29 4.23 3hqiA1 GLU 112 HB2 -0.02 -0.06 -0.02 -0.04 2.09 1.95 3hqiA1 GLU 112 HB3 -0.01 0.07 0.06 -0.04 1.99 2.06 3hqiA1 GLU 112 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 3hqiA1 GLU 112 HG3 -0.03 -0.02 -0.26 -0.04 2.34 1.99 3hqiA1 GLU 113 H -0.01 0.10 0.14 -0.55 8.60 8.28 3hqiA1 GLU 113 HA 0.03 0.24 0.61 -0.75 4.29 4.41 3hqiA1 GLU 113 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 3hqiA1 GLU 113 HB3 0.07 -0.03 -0.11 -0.04 1.99 1.88 3hqiA1 GLU 113 HG2 0.20 -0.00 -0.11 -0.04 2.34 2.38 3hqiA1 GLU 113 HG3 0.03 0.03 -0.14 -0.04 2.34 2.23 3hqiA1 THR 114 H 0.07 0.44 0.34 -0.55 8.28 8.59 3hqiA1 THR 114 HA 0.03 0.04 0.66 -0.75 4.39 4.37 3hqiA1 THR 114 HB 0.03 0.05 -0.18 -0.04 4.32 4.18 3hqiA1 THR 114 HG23 0.04 0.10 -0.09 -0.04 1.22 1.22 3hqiA1 LYS 115 H -0.01 0.14 0.17 -0.55 8.42 8.17 3hqiA1 LYS 115 HA -0.11 0.04 0.38 -0.75 4.32 3.88 3hqiA1 LYS 115 HB2 -0.10 0.13 0.09 -0.04 1.87 1.95 3hqiA1 LYS 115 HB3 -0.29 0.05 0.19 -0.04 1.79 1.70 3hqiA1 LYS 115 HG2 0.04 -0.08 -0.23 -0.04 1.46 1.14 3hqiA1 LYS 115 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 3hqiA1 LYS 115 HD2 -0.15 -0.01 0.09 -0.04 1.69 1.59 3hqiA1 LYS 115 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3hqiA1 LYS 115 HE2 -0.59 -0.04 0.01 -0.04 2.99 2.33 3hqiA1 LYS 115 HE3 -0.38 0.08 0.07 -0.04 2.99 2.73 3hqiA1 ALA 116 H 0.01 -0.05 -0.10 -0.55 8.40 7.72 3hqiA1 ALA 116 HA 0.18 0.38 0.74 -0.75 4.34 4.89 3hqiA1 ALA 116 HB3 0.06 -0.04 -0.04 -0.04 1.41 1.36 3hqiA1 MET 117 H 0.17 0.63 0.37 -0.55 8.47 9.09 3hqiA1 MET 117 HA -0.11 0.06 0.72 -0.75 4.52 4.44 3hqiA1 MET 117 HB2 -0.10 0.15 -0.15 -0.04 2.15 2.01 3hqiA1 MET 117 HB3 -0.18 -0.07 0.14 -0.04 2.03 1.88 3hqiA1 MET 117 HG2 -1.78 -0.05 -0.09 -0.04 2.63 0.67 3hqiA1 MET 117 HG3 -0.40 -0.00 0.10 -0.04 2.56 2.21 3hqiA1 MET 117 HE3 -0.20 0.02 0.05 -0.04 2.10 1.92 3hqiA1 GLU 118 H -0.02 0.22 0.17 -0.55 8.60 8.43 3hqiA1 GLU 118 HA 0.09 0.16 1.14 -0.75 4.29 4.92 3hqiA1 GLU 118 HB2 -0.09 0.17 0.14 -0.04 2.09 2.28 3hqiA1 GLU 118 HB3 -0.02 -0.10 -0.05 -0.04 1.99 1.79 3hqiA1 GLU 118 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.22 3hqiA1 GLU 118 HG3 -0.03 0.13 -0.22 -0.04 2.34 2.17 3hqiA1 SER 119 H -0.42 0.52 0.34 -0.55 8.46 8.36 3hqiA1 SER 119 HA -0.06 0.01 0.60 -0.75 4.49 4.28 3hqiA1 SER 119 HB2 -0.12 0.05 0.17 -0.04 3.95 4.01 3hqiA1 SER 119 HB3 -1.19 -0.02 0.18 -0.04 3.93 2.86 3hqiA1 GLN 120 H 0.04 0.10 0.23 -0.55 8.47 8.29 3hqiA1 GLN 120 HA -0.02 0.09 0.42 -0.75 4.36 4.10 3hqiA1 GLN 120 HB2 0.01 -0.04 0.11 -0.04 2.15 2.18 3hqiA1 GLN 120 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 3hqiA1 GLN 120 HG2 0.05 0.00 0.16 -0.04 2.40 2.57 3hqiA1 GLN 120 HG3 0.03 -0.01 0.08 -0.04 2.39 2.44 3hqiA1 GLN 120 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 3hqiA1 GLN 120 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 3hqiA1 ARG 121 H -0.01 0.05 -0.15 -0.55 8.46 7.80 3hqiA1 ARG 121 HA -0.09 0.20 0.73 -0.75 4.34 4.43 3hqiA1 ARG 121 HB2 -0.20 -0.04 0.12 -0.04 1.90 1.75 3hqiA1 ARG 121 HB3 -0.13 0.03 -0.15 -0.04 1.80 1.50 3hqiA1 ARG 121 HG2 -0.27 -0.15 -0.07 -0.04 1.67 1.14 3hqiA1 ARG 121 HG3 -0.74 0.19 -0.28 -0.04 1.67 0.79 3hqiA1 ARG 121 HD2 -0.26 0.04 -0.02 -0.04 3.22 2.93 3hqiA1 ARG 121 HD3 -0.17 -0.03 -0.06 -0.04 3.22 2.93 3hqiA1 ALA 122 H -0.14 0.13 0.08 -0.55 8.40 7.92 3hqiA1 ALA 122 HA 0.03 0.19 0.26 -0.75 4.34 4.06 3hqiA1 ALA 122 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 3hqiA1 TYR 123 H 0.26 0.79 0.35 -0.55 8.29 9.14 3hqiA1 TYR 123 HA -0.33 0.14 0.93 -0.75 4.56 4.55 3hqiA1 TYR 123 HB2 -0.40 0.04 0.12 -0.04 3.06 2.78 3hqiA1 TYR 123 HB3 -1.77 0.08 0.02 -0.04 2.98 1.27 3hqiA1 TYR 123 HD2 -1.15 0.08 0.01 -0.04 7.15 6.05 3hqiA1 TYR 123 HE2 -0.41 -0.09 0.01 -0.04 6.85 6.32 3hqiA1 ARG 124 H -0.05 0.11 0.17 -0.55 8.46 8.13 3hqiA1 ARG 124 HA 0.22 0.24 0.73 -0.75 4.34 4.78 3hqiA1 ARG 124 HB2 0.06 -0.03 0.09 -0.04 1.90 1.99 3hqiA1 ARG 124 HB3 0.19 -0.03 0.11 -0.04 1.80 2.02 3hqiA1 ARG 124 HG2 0.14 0.00 -0.16 -0.04 1.67 1.61 3hqiA1 ARG 124 HG3 0.13 0.05 -0.04 -0.04 1.67 1.76 3hqiA1 ARG 124 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.19 3hqiA1 ARG 124 HD3 0.06 0.02 -0.06 -0.04 3.22 3.21 3hqiA1 PHE 125 H 0.44 0.74 0.43 -0.55 8.34 9.39 3hqiA1 PHE 125 HA 0.29 0.16 0.91 -0.75 4.62 5.23 3hqiA1 PHE 125 HB2 0.24 0.00 0.06 -0.04 3.15 3.41 3hqiA1 PHE 125 HB3 0.07 0.01 -0.10 -0.04 3.06 3.00 3hqiA1 PHE 125 HD2 0.29 0.15 -0.15 -0.04 7.28 7.52 3hqiA1 PHE 125 HE2 0.30 0.11 -0.11 -0.04 7.38 7.64 3hqiA1 PHE 125 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.16 3hqiA1 VAL 126 H 0.14 0.27 0.19 -0.55 8.24 8.30 3hqiA1 VAL 126 HA 0.03 0.18 0.75 -0.75 4.13 4.33 3hqiA1 VAL 126 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 3hqiA1 VAL 126 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 3hqiA1 VAL 126 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.79 3hqiA1 GLN 127 H -0.05 0.11 0.09 -0.55 8.47 8.07 3hqiA1 GLN 127 HA -0.12 0.08 0.24 -0.75 4.36 3.81 3hqiA1 GLN 127 HB2 -0.09 -0.04 0.13 -0.04 2.15 2.11 3hqiA1 GLN 127 HB3 -0.06 -0.03 0.15 -0.04 2.02 2.04 3hqiA1 GLN 127 HG2 -0.08 -0.01 -0.12 -0.04 2.40 2.15 3hqiA1 GLN 127 HG3 -0.11 0.23 -0.01 -0.04 2.39 2.45 3hqiA1 GLN 127 HE21 -0.06 -0.03 0.06 -0.04 6.97 6.90 3hqiA1 GLN 127 HE22 -0.06 -0.00 0.03 -0.04 7.69 7.61 3hqiA1 GLY 128 H -0.10 0.65 0.32 -0.55 8.43 8.76 3hqiA1 GLY 128 HA2 -0.08 -0.00 0.38 -0.51 4.01 3.80 3hqiA1 GLY 128 HA3 -0.07 0.05 0.58 -0.51 4.01 4.06 3hqiA1 LYS 129 H -0.03 0.56 -0.14 -0.55 8.42 8.25 3hqiA1 LYS 129 HA -0.19 0.07 0.63 -0.75 4.32 4.08 3hqiA1 LYS 129 HB2 -0.10 -0.00 0.06 -0.04 1.87 1.79 3hqiA1 LYS 129 HB3 0.03 -0.11 0.23 -0.04 1.79 1.91 3hqiA1 LYS 129 HG2 -0.20 0.03 0.09 -0.04 1.46 1.34 3hqiA1 LYS 129 HG3 -0.61 0.07 -0.11 -0.04 1.46 0.77 3hqiA1 LYS 129 HD2 -0.55 -0.10 0.20 -0.04 1.69 1.20 3hqiA1 LYS 129 HD3 -0.30 -0.04 0.06 -0.04 1.68 1.36 3hqiA1 LYS 129 HE2 -0.44 -0.01 0.06 -0.04 2.99 2.56 3hqiA1 LYS 129 HE3 -2.17 0.14 0.11 -0.04 2.99 1.03 3hqiA1 ASP 130 H -0.42 0.20 0.25 -0.55 8.40 7.89 3hqiA1 ASP 130 HA 0.18 0.27 0.96 -0.75 4.63 5.28 3hqiA1 ASP 130 HB2 0.05 0.02 -0.08 -0.04 2.71 2.65 3hqiA1 ASP 130 HB3 -0.05 0.01 -0.19 -0.04 2.70 2.43 3hqiA1 TRP 131 H 0.21 0.61 0.35 -0.55 7.97 8.59 3hqiA1 TRP 131 HA -0.09 0.09 0.64 -0.75 4.62 4.50 3hqiA1 TRP 131 HB2 -0.25 -0.02 0.02 -0.04 3.23 2.95 3hqiA1 TRP 131 HB3 -0.19 -0.01 0.05 -0.04 3.23 3.05 3hqiA1 TRP 131 HD1 -2.62 -0.04 -0.30 -0.04 7.22 4.22 3hqiA1 TRP 131 HE1 -0.42 0.68 0.04 -0.04 10.20 10.47 3hqiA1 TRP 131 HE3 -0.26 -0.06 0.14 -0.04 7.59 7.37 3hqiA1 TRP 131 HZ2 0.01 0.01 0.07 -0.04 7.44 7.49 3hqiA1 TRP 131 HZ3 -0.05 -0.03 0.06 -0.04 7.13 7.06 3hqiA1 TRP 131 HH2 0.05 -0.03 0.05 -0.04 7.19 7.22 3hqiA1 GLY 132 H 0.26 0.23 0.13 -0.55 8.43 8.51 3hqiA1 GLY 132 HA2 -0.01 0.04 0.44 -0.51 4.01 3.97 3hqiA1 GLY 132 HA3 -0.17 0.19 0.66 -0.51 4.01 4.18 3hqiA1 PHE 133 H -0.47 0.77 0.28 -0.55 8.34 8.36 3hqiA1 PHE 133 HA 0.03 0.11 0.92 -0.75 4.62 4.93 3hqiA1 PHE 133 HB2 0.02 -0.01 0.09 -0.04 3.15 3.21 3hqiA1 PHE 133 HB3 0.07 0.00 -0.13 -0.04 3.06 2.96 3hqiA1 PHE 133 HD2 0.12 -0.01 -0.03 -0.04 7.28 7.33 3hqiA1 PHE 133 HE2 0.25 0.02 -0.13 -0.04 7.38 7.49 3hqiA1 PHE 133 HZ -0.02 -0.09 -0.54 -0.04 7.32 6.62 3hqiA1 LYS 134 H 0.14 0.17 0.10 -0.55 8.42 8.27 3hqiA1 LYS 134 HA 0.16 0.06 0.42 -0.75 4.32 4.20 3hqiA1 LYS 134 HB2 0.16 0.00 0.09 -0.04 1.87 2.08 3hqiA1 LYS 134 HB3 0.07 -0.02 0.10 -0.04 1.79 1.90 3hqiA1 LYS 134 HG2 0.07 0.15 -0.13 -0.04 1.46 1.51 3hqiA1 LYS 134 HG3 0.14 -0.06 0.04 -0.04 1.46 1.53 3hqiA1 LYS 134 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 3hqiA1 LYS 134 HD3 0.05 0.02 0.06 -0.04 1.68 1.78 3hqiA1 LYS 134 HE2 0.07 -0.03 0.01 -0.04 2.99 3.01 3hqiA1 LYS 134 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 3hqiA1 LYS 135 H 0.03 0.03 -0.20 -0.55 8.42 7.73 3hqiA1 LYS 135 HA -0.09 0.27 0.81 -0.75 4.32 4.55 3hqiA1 LYS 135 HB2 -0.36 -0.02 0.13 -0.04 1.87 1.58 3hqiA1 LYS 135 HB3 -1.53 -0.01 0.02 -0.04 1.79 0.23 3hqiA1 LYS 135 HG2 -0.52 0.11 -0.12 -0.04 1.46 0.89 3hqiA1 LYS 135 HG3 -0.17 -0.13 -0.29 -0.04 1.46 0.83 3hqiA1 LYS 135 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 3hqiA1 LYS 135 HD3 -0.23 -0.01 -0.00 -0.04 1.68 1.40 3hqiA1 LYS 135 HE2 -0.20 -0.01 -0.02 -0.04 2.99 2.72 3hqiA1 LYS 135 HE3 -1.17 0.00 -0.05 -0.04 2.99 1.73 3hqiA1 PHE 136 H 0.22 0.65 -0.02 -0.55 8.34 8.64 3hqiA1 PHE 136 HA -0.08 0.01 0.41 -0.75 4.62 4.21 3hqiA1 PHE 136 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.15 3hqiA1 PHE 136 HB3 0.01 0.10 0.06 -0.04 3.06 3.19 3hqiA1 PHE 136 HD2 -0.09 -0.04 -0.06 -0.04 7.28 7.05 3hqiA1 PHE 136 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 3hqiA1 PHE 136 HZ 0.08 -0.06 -0.27 -0.04 7.32 7.02 3hqiA1 ILE 137 H 0.20 0.21 0.08 -0.55 8.25 8.19 3hqiA1 ILE 137 HA -0.08 0.09 0.46 -0.75 4.18 3.90 3hqiA1 ILE 137 HB -0.72 0.21 -0.15 -0.04 1.89 1.19 3hqiA1 ILE 137 HG12 -0.04 0.09 -0.09 -0.04 1.49 1.41 3hqiA1 ILE 137 HG13 -0.25 -0.06 0.13 -0.04 1.21 1.00 3hqiA1 ILE 137 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 3hqiA1 ILE 137 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 3hqiA1 ARG 138 H -0.08 0.13 0.14 -0.55 8.46 8.09 3hqiA1 ARG 138 HA -0.40 0.33 0.74 -0.75 4.34 4.25 3hqiA1 ARG 138 HB2 -0.08 -0.22 0.14 -0.04 1.90 1.70 3hqiA1 ARG 138 HB3 -0.30 0.05 0.16 -0.04 1.80 1.66 3hqiA1 ARG 138 HG2 -0.88 0.07 -0.01 -0.04 1.67 0.81 3hqiA1 ARG 138 HG3 -0.13 0.00 0.10 -0.04 1.67 1.60 3hqiA1 ARG 138 HD2 -0.07 0.04 0.01 -0.04 3.22 3.16 3hqiA1 ARG 138 HD3 -0.09 -0.04 0.03 -0.04 3.22 3.07 3hqiA1 ARG 139 H -0.08 0.70 0.31 -0.55 8.46 8.84 3hqiA1 ARG 139 HA 0.08 0.08 0.37 -0.75 4.34 4.12 3hqiA1 ARG 139 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 3hqiA1 ARG 139 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 3hqiA1 ARG 139 HG2 0.14 -0.00 -0.02 -0.04 1.67 1.75 3hqiA1 ARG 139 HG3 0.06 0.01 -0.15 -0.04 1.67 1.55 3hqiA1 ARG 139 HD2 0.06 0.33 0.07 -0.04 3.22 3.64 3hqiA1 ARG 139 HD3 0.02 -0.04 0.05 -0.04 3.22 3.21 3hqiA1 GLY 140 H -0.04 0.13 -0.18 -0.55 8.43 7.79 3hqiA1 GLY 140 HA2 -0.00 0.10 0.31 -0.51 4.01 3.91 3hqiA1 GLY 140 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 3hqiA1 PHE 141 H 0.13 0.12 -0.27 -0.55 8.34 7.76 3hqiA1 PHE 141 HA -0.04 0.06 0.44 -0.75 4.62 4.32 3hqiA1 PHE 141 HB2 -0.07 -0.07 0.10 -0.04 3.15 3.07 3hqiA1 PHE 141 HB3 -0.07 0.10 0.07 -0.04 3.06 3.12 3hqiA1 PHE 141 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.09 3hqiA1 PHE 141 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 3hqiA1 PHE 141 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 3hqiA1 LEU 142 H 0.12 0.41 -0.20 -0.55 8.37 8.14 3hqiA1 LEU 142 HA 0.05 0.02 0.31 -0.75 4.35 3.98 3hqiA1 LEU 142 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 3hqiA1 LEU 142 HB3 0.09 0.08 0.08 -0.04 1.64 1.85 3hqiA1 LEU 142 HG 0.04 -0.04 -0.28 -0.04 1.64 1.32 3hqiA1 LEU 142 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 3hqiA1 LEU 142 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 3hqiA1 LEU 143 H 0.03 0.73 -0.15 -0.55 8.37 8.43 3hqiA1 LEU 143 HA 0.03 0.06 0.51 -0.75 4.35 4.19 3hqiA1 LEU 143 HB2 0.02 0.07 0.03 -0.04 1.64 1.71 3hqiA1 LEU 143 HB3 0.02 -0.08 0.14 -0.04 1.64 1.67 3hqiA1 LEU 143 HG 0.10 0.05 -0.01 -0.04 1.64 1.74 3hqiA1 LEU 143 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3hqiA1 LEU 143 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3hqiA1 ASP 144 H -0.09 0.36 -0.66 -0.55 8.40 7.46 3hqiA1 ASP 144 HA -0.07 0.08 0.73 -0.75 4.63 4.62 3hqiA1 ASP 144 HB2 -0.12 0.18 0.12 -0.04 2.71 2.85 3hqiA1 ASP 144 HB3 -0.27 0.12 0.23 -0.04 2.70 2.75 3hqiA1 GLU 145 H -0.05 0.31 0.14 -0.55 8.60 8.45 3hqiA1 GLU 145 HA -0.05 0.00 0.28 -0.75 4.29 3.77 3hqiA1 GLU 145 HB2 -0.04 0.00 0.09 -0.04 2.09 2.10 3hqiA1 GLU 145 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 3hqiA1 GLU 145 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.31 3hqiA1 GLU 145 HG3 -0.02 0.11 0.10 -0.04 2.34 2.48 3hqiA1 ALA 146 H -0.09 0.02 -0.64 -0.55 8.40 7.15 3hqiA1 ALA 146 HA -0.06 0.05 0.36 -0.75 4.34 3.93 3hqiA1 ALA 146 HB3 -0.10 0.01 0.04 -0.04 1.41 1.31 3hqiA1 ASN 147 H -0.18 0.73 -0.13 -0.55 8.53 8.40 3hqiA1 ASN 147 HA -0.13 0.12 0.66 -0.75 4.76 4.65 3hqiA1 ASN 147 HB2 -0.32 0.17 0.07 -0.04 2.88 2.76 3hqiA1 ASN 147 HB3 -0.23 -0.05 0.05 -0.04 2.79 2.51 3hqiA1 ASN 147 HD21 -0.32 -0.04 -0.05 -0.04 7.03 6.58 3hqiA1 ASN 147 HD22 -0.18 0.05 -0.04 -0.04 7.74 7.53 3hqiA1 GLY 148 H -0.08 0.32 -0.27 -0.55 8.43 7.86 3hqiA1 GLY 148 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.71 3hqiA1 GLY 148 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 3hqiA1 LEU 149 H -0.05 0.15 -0.16 -0.55 8.37 7.77 3hqiA1 LEU 149 HA -0.02 0.21 0.80 -0.75 4.35 4.59 3hqiA1 LEU 149 HB2 -0.02 0.07 -0.03 -0.04 1.64 1.61 3hqiA1 LEU 149 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.64 3hqiA1 LEU 149 HG -0.02 0.02 -0.33 -0.04 1.64 1.26 3hqiA1 LEU 149 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.88 3hqiA1 LEU 149 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 3hqiA1 LEU 150 H -0.03 -0.06 -0.21 -0.55 8.37 7.52 3hqiA1 LEU 150 HA -0.03 0.51 0.77 -0.75 4.35 4.85 3hqiA1 LEU 150 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 3hqiA1 LEU 150 HB3 0.02 -0.18 0.15 -0.04 1.64 1.59 3hqiA1 LEU 150 HG 0.03 -0.04 -0.24 -0.04 1.64 1.34 3hqiA1 LEU 150 HD13 -0.08 0.19 -0.33 -0.04 0.93 0.67 3hqiA1 LEU 150 HD23 0.17 0.00 -0.13 -0.04 0.89 0.89 3hqiA1 PRO 151 HA -0.02 -0.01 0.53 -0.51 4.44 4.43 3hqiA1 PRO 151 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 3hqiA1 PRO 151 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3hqiA1 PRO 151 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 3hqiA1 PRO 151 HG3 -0.02 0.02 -0.02 -0.04 2.03 1.97 3hqiA1 PRO 151 HD2 -0.03 0.37 -0.29 -0.04 3.68 3.69 3hqiA1 PRO 151 HD3 -0.02 0.14 -0.23 -0.04 3.65 3.49 3hqiA1 ASP 152 H -0.01 0.14 0.23 -0.55 8.40 8.20 3hqiA1 ASP 152 HA -0.02 0.02 0.34 -0.75 4.63 4.22 3hqiA1 ASP 152 HB2 -0.01 0.21 -0.16 -0.04 2.71 2.71 3hqiA1 ASP 152 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.83 3hqiA1 ASP 153 H 0.00 0.42 -0.31 -0.55 8.40 7.97 3hqiA1 ASP 153 HA 0.04 0.07 0.24 -0.75 4.63 4.23 3hqiA1 ASP 153 HB2 0.00 0.00 -0.11 -0.04 2.71 2.56 3hqiA1 ASP 153 HB3 0.00 0.16 0.08 -0.04 2.70 2.90 3hqiA1 LYS 154 H -0.00 0.41 -0.54 -0.55 8.42 7.73 3hqiA1 LYS 154 HA 0.01 0.19 0.89 -0.75 4.32 4.66 3hqiA1 LYS 154 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.90 3hqiA1 LYS 154 HB3 -0.02 -0.06 -0.20 -0.04 1.79 1.47 3hqiA1 LYS 154 HG2 0.00 -0.13 -0.11 -0.04 1.46 1.18 3hqiA1 LYS 154 HG3 -0.00 0.15 -0.29 -0.04 1.46 1.28 3hqiA1 LYS 154 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.58 3hqiA1 LYS 154 HD3 -0.00 -0.04 -0.10 -0.04 1.68 1.50 3hqiA1 LYS 154 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hqiA1 LYS 154 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3hqiA1 LEU 155 H -0.08 0.61 0.18 -0.55 8.37 8.53 3hqiA1 LEU 155 HA -0.15 0.32 0.96 -0.75 4.35 4.73 3hqiA1 LEU 155 HB2 -0.56 -0.03 0.00 -0.04 1.64 1.01 3hqiA1 LEU 155 HB3 -0.42 -0.02 0.23 -0.04 1.64 1.39 3hqiA1 LEU 155 HG -0.32 -0.03 -0.25 -0.04 1.64 1.00 3hqiA1 LEU 155 HD13 -0.22 0.01 -0.03 -0.04 0.93 0.65 3hqiA1 LEU 155 HD23 -1.12 -0.01 -0.07 -0.04 0.89 -0.36 3hqiA1 THR 156 H -0.07 0.35 0.16 -0.55 8.28 8.18 3hqiA1 THR 156 HA -0.04 0.29 1.10 -0.75 4.39 4.98 3hqiA1 THR 156 HB -0.01 0.04 0.17 -0.04 4.32 4.48 3hqiA1 THR 156 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.96 3hqiA1 LEU 157 H 0.06 0.76 0.36 -0.55 8.37 8.99 3hqiA1 LEU 157 HA 0.16 0.23 0.98 -0.75 4.35 4.97 3hqiA1 LEU 157 HB2 0.27 -0.03 0.12 -0.04 1.64 1.96 3hqiA1 LEU 157 HB3 0.17 -0.00 0.04 -0.04 1.64 1.81 3hqiA1 LEU 157 HG -0.09 -0.01 -0.15 -0.04 1.64 1.34 3hqiA1 LEU 157 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 3hqiA1 LEU 157 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 3hqiA1 PHE 158 H 0.31 0.75 0.38 -0.55 8.34 9.23 3hqiA1 PHE 158 HA 0.07 0.30 1.08 -0.75 4.62 5.32 3hqiA1 PHE 158 HB2 0.04 0.00 -0.23 -0.04 3.15 2.92 3hqiA1 PHE 158 HB3 0.08 -0.08 -0.06 -0.04 3.06 2.96 3hqiA1 PHE 158 HD2 0.00 -0.00 -0.19 -0.04 7.28 7.05 3hqiA1 PHE 158 HE2 -0.03 -0.03 -0.18 -0.04 7.38 7.09 3hqiA1 PHE 158 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 3hqiA1 CYS 159 H -0.26 0.60 0.35 -0.55 8.50 8.64 3hqiA1 CYS 159 HA -0.27 0.35 1.16 -0.75 4.58 5.07 3hqiA1 CYS 159 HB2 0.27 -0.02 -0.06 -0.04 2.97 3.13 3hqiA1 CYS 159 HB3 -0.11 -0.04 0.11 -0.04 2.97 2.89 3hqiA1 GLU 160 H -0.43 0.67 0.40 -0.55 8.60 8.69 3hqiA1 GLU 160 HA -0.47 0.16 0.97 -0.75 4.29 4.20 3hqiA1 GLU 160 HB2 -0.24 -0.05 0.12 -0.04 2.09 1.89 3hqiA1 GLU 160 HB3 -0.22 0.03 -0.03 -0.04 1.99 1.73 3hqiA1 GLU 160 HG2 -0.38 0.03 -0.13 -0.04 2.34 1.82 3hqiA1 GLU 160 HG3 -0.75 -0.03 -0.40 -0.04 2.34 1.12 3hqiA1 VAL 161 H -0.59 0.68 0.38 -0.55 8.24 8.15 3hqiA1 VAL 161 HA -0.37 0.28 1.21 -0.75 4.13 4.50 3hqiA1 VAL 161 HB -1.98 0.02 0.05 -0.04 2.12 0.16 3hqiA1 VAL 161 HG13 -0.77 -0.00 -0.14 -0.04 0.97 0.02 3hqiA1 VAL 161 HG23 -0.65 -0.01 -0.26 -0.04 0.95 -0.01 3hqiA1 SER 162 H -0.17 0.74 0.26 -0.55 8.46 8.74 3hqiA1 SER 162 HA -0.05 0.33 0.97 -0.75 4.49 4.98 3hqiA1 SER 162 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.89 3hqiA1 SER 162 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 3hqiA1 VAL 163 H 0.14 0.55 0.26 -0.55 8.24 8.63 3hqiA1 VAL 163 HA 0.12 0.24 0.85 -0.75 4.13 4.59 3hqiA1 VAL 163 HB 0.19 -0.05 0.21 -0.04 2.12 2.43 3hqiA1 VAL 163 HG13 0.16 0.00 -0.12 -0.04 0.97 0.97 3hqiA1 VAL 163 HG23 0.33 -0.01 -0.06 -0.04 0.95 1.17 3hqiA1 VAL 164 H 0.09 0.68 0.41 -0.55 8.24 8.88 3hqiA1 VAL 164 HA 0.05 0.30 1.22 -0.75 4.13 4.95 3hqiA1 VAL 164 HB 0.02 0.01 -0.04 -0.04 2.12 2.08 3hqiA1 VAL 164 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 3hqiA1 VAL 164 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 3hqiA1 GLN 165 H 0.04 0.54 0.36 -0.55 8.47 8.86 3hqiA1 GLN 165 HA 0.04 0.14 0.92 -0.75 4.36 4.70 3hqiA1 GLN 165 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 3hqiA1 GLN 165 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 3hqiA1 GLN 165 HG2 0.05 0.05 -0.04 -0.04 2.40 2.42 3hqiA1 GLN 165 HG3 0.06 -0.06 -0.35 -0.04 2.39 1.99 3hqiA1 GLN 165 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3hqiA1 GLN 165 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 3hqiA1 ASP 166 H 0.02 0.14 0.16 -0.55 8.40 8.17 3hqiA1 ASP 166 HA 0.01 0.21 0.68 -0.75 4.63 4.78 3hqiA1 SER 167 H 0.01 0.55 -0.14 -0.55 8.46 8.33 3hqiA1 SER 167 HA 0.01 0.13 0.70 -0.75 4.49 4.58 3hqiA1 VAL 168 H 0.01 0.14 0.06 -0.55 8.24 7.90 3hqiA1 VAL 168 HA 0.00 0.19 0.87 -0.75 4.13 4.44 3hqiA1 ASN 169 H 0.00 0.21 0.14 -0.55 8.53 8.34 3hqiA1 ASN 169 HA 0.00 0.02 0.43 -0.75 4.76 4.46 3hqiA1 ASN 169 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 3hqiA1 ASN 169 HB3 0.00 0.00 -0.02 -0.04 2.79 2.73 3hqiA1 ASN 169 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 3hqiA1 ASN 169 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 3hqiA1 ILE 170 H 0.00 0.19 0.20 -0.55 8.25 8.10 3hqiA1 ILE 170 HA 0.00 0.16 0.86 -0.75 4.18 4.44 3hqiA1 SER 171 H 0.00 0.28 0.15 -0.55 8.46 8.35 3hqiA1 SER 171 HA 0.00 0.10 0.70 -0.75 4.49 4.53 3hqiA1 SER 171 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 3hqiA1 SER 171 HB3 0.00 0.04 -0.20 -0.04 3.93 3.73 3hqiA1 GLY 172 H 0.00 0.11 0.13 -0.55 8.43 8.13 3hqiA1 GLY 172 HA2 0.00 0.08 0.61 -0.51 4.01 4.19 3hqiA1 GLY 172 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 3hqiA1 GLN 173 H 0.00 0.07 0.18 -0.55 8.47 8.17 3hqiA1 GLN 173 HA 0.00 0.06 0.48 -0.75 4.36 4.15 3hqiA1 GLN 173 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.26 3hqiA1 GLN 173 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.03 3hqiA1 GLN 173 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 3hqiA1 GLN 173 HG3 -0.00 0.16 -0.04 -0.04 2.39 2.46 3hqiA1 GLN 173 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 3hqiA1 GLN 173 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 3hqiA1 ASN 174 H -0.00 0.13 0.20 -0.55 8.53 8.31 3hqiA1 ASN 174 HA 0.00 0.15 0.91 -0.75 4.76 5.07 3hqiA1 ASN 174 HB2 0.00 -0.03 0.12 -0.04 2.88 2.94 3hqiA1 ASN 174 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 3hqiA1 ASN 174 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 3hqiA1 ASN 174 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 3hqiA1 THR 175 H -0.00 0.11 0.15 -0.55 8.28 7.99 3hqiA1 THR 175 HA -0.00 0.12 0.56 -0.75 4.39 4.32 3hqiA1 THR 175 HB -0.00 0.04 0.13 -0.04 4.32 4.45 3hqiA1 THR 175 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.20 3hqiA1 MET 176 H -0.00 0.06 0.20 -0.55 8.47 8.18 3hqiA1 MET 176 HA -0.00 0.22 0.78 -0.75 4.52 4.77 3hqiA1 MET 176 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 3hqiA1 MET 176 HB3 -0.00 -0.01 0.17 -0.04 2.03 2.15 3hqiA1 MET 176 HG2 -0.00 0.01 0.02 -0.04 2.63 2.62 3hqiA1 MET 176 HG3 -0.00 0.12 -0.45 -0.04 2.56 2.18 3hqiA1 MET 176 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 3hqiA1 ASN 177 H -0.00 0.08 0.13 -0.55 8.53 8.19 3hqiA1 ASN 177 HA -0.00 0.22 0.86 -0.75 4.76 5.09 3hqiA1 ASN 177 HB2 -0.00 0.04 0.09 -0.04 2.88 2.97 3hqiA1 ASN 177 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.85 3hqiA1 ASN 177 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 3hqiA1 ASN 177 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 3hqiA1 MET 178 H -0.00 0.16 0.12 -0.55 8.47 8.21 3hqiA1 MET 178 HA -0.00 0.17 0.49 -0.75 4.52 4.43 3hqiA1 MET 178 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 3hqiA1 MET 178 HB3 -0.00 0.02 0.14 -0.04 2.03 2.16 3hqiA1 MET 178 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 3hqiA1 MET 178 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 3hqiA1 MET 178 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 3hqiA1 VAL 179 H -0.00 -0.06 -0.50 -0.55 8.24 7.13 3hqiA1 VAL 179 HA -0.00 0.13 0.65 -0.75 4.13 4.16 3hqiA1 VAL 179 HB -0.00 -0.03 0.03 -0.04 2.12 2.07 3hqiA1 VAL 179 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.75 3hqiA1 VAL 179 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 3hqiA1 LYS 180 H -0.00 0.18 0.14 -0.55 8.42 8.18 3hqiA1 LYS 180 HA -0.00 0.11 0.70 -0.75 4.32 4.38 3hqiA1 LYS 180 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.96 3hqiA1 LYS 180 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 3hqiA1 LYS 180 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.33 3hqiA1 LYS 180 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 3hqiA1 LYS 180 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3hqiA1 LYS 180 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 3hqiA1 LYS 180 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 3hqiA1 LYS 180 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 3hqiA1 VAL 181 H -0.00 0.18 0.10 -0.55 8.24 7.97 3hqiA1 VAL 181 HA -0.00 0.15 0.66 -0.75 4.13 4.19 3hqiA1 VAL 181 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 3hqiA1 VAL 181 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.89 3hqiA1 VAL 181 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 3hqiA1 PRO 182 HA -0.00 -0.01 0.34 -0.51 4.44 4.26 3hqiA1 PRO 182 HB2 -0.00 0.10 0.00 -0.04 2.28 2.34 3hqiA1 PRO 182 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3hqiA1 PRO 182 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 3hqiA1 PRO 182 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 3hqiA1 PRO 182 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 3hqiA1 PRO 182 HD3 -0.00 0.19 0.24 -0.04 3.65 4.04 3hqiA1 GLU 183 H -0.00 0.05 0.15 -0.55 8.60 8.25 3hqiA1 GLU 183 HA -0.00 0.09 0.53 -0.75 4.29 4.15 3hqiA1 CYS 184 H -0.00 0.09 0.17 -0.55 8.50 8.21 3hqiA1 CYS 184 HA -0.01 0.06 0.40 -0.75 4.58 4.29 3hqiA1 CYS 184 HB2 -0.01 0.08 0.17 -0.04 2.97 3.17 3hqiA1 CYS 184 HB3 -0.01 0.01 0.13 -0.04 2.97 3.06 3hqiA1 ARG 185 H -0.01 0.15 0.15 -0.55 8.46 8.20 3hqiA1 ARG 185 HA -0.00 0.17 0.82 -0.75 4.34 4.58 3hqiA1 ARG 185 HB2 0.00 -0.07 0.20 -0.04 1.90 1.99 3hqiA1 ARG 185 HB3 -0.00 0.14 -0.03 -0.04 1.80 1.87 3hqiA1 ARG 185 HG2 -0.00 0.06 0.03 -0.04 1.67 1.72 3hqiA1 ARG 185 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3hqiA1 ARG 185 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.21 3hqiA1 ARG 185 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 3hqiA1 LEU 186 H -0.01 0.15 -0.00 -0.55 8.37 7.96 3hqiA1 LEU 186 HA -0.01 0.11 0.46 -0.75 4.35 4.16 3hqiA1 LEU 186 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 3hqiA1 LEU 186 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 3hqiA1 LEU 186 HG -0.03 0.07 -0.27 -0.04 1.64 1.37 3hqiA1 LEU 186 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 3hqiA1 LEU 186 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 3hqiA1 ALA 187 H -0.01 0.10 -0.04 -0.55 8.40 7.90 3hqiA1 ALA 187 HA -0.01 0.23 0.49 -0.75 4.34 4.29 3hqiA1 ALA 187 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 3hqiA1 ASP 188 H 0.00 0.04 -0.28 -0.55 8.40 7.62 3hqiA1 ASP 188 HA 0.03 0.08 0.37 -0.75 4.63 4.35 3hqiA1 ASP 188 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 3hqiA1 ASP 188 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 3hqiA1 GLU 189 H 0.01 0.48 -0.13 -0.55 8.60 8.41 3hqiA1 GLU 189 HA 0.02 0.03 0.43 -0.75 4.29 4.02 3hqiA1 GLU 189 HB2 -0.00 0.06 0.18 -0.04 2.09 2.29 3hqiA1 GLU 189 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 3hqiA1 GLU 189 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3hqiA1 GLU 189 HG3 0.00 0.35 0.18 -0.04 2.34 2.83 3hqiA1 LEU 190 H 0.02 0.60 -0.06 -0.55 8.37 8.38 3hqiA1 LEU 190 HA 0.06 -0.02 0.41 -0.75 4.35 4.04 3hqiA1 LEU 190 HB2 0.04 0.20 0.23 -0.04 1.64 2.06 3hqiA1 LEU 190 HB3 0.08 -0.04 0.13 -0.04 1.64 1.77 3hqiA1 LEU 190 HG -0.01 -0.01 0.12 -0.04 1.64 1.70 3hqiA1 LEU 190 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 3hqiA1 LEU 190 HD23 -0.05 -0.03 0.04 -0.04 0.89 0.81 3hqiA1 GLY 191 H 0.07 0.45 -0.44 -0.55 8.43 7.97 3hqiA1 GLY 191 HA2 0.17 -0.03 0.44 -0.51 4.01 4.07 3hqiA1 GLY 191 HA3 0.10 0.06 0.29 -0.51 4.01 3.95 3hqiA1 GLY 192 H 0.06 0.51 -0.25 -0.55 8.43 8.20 3hqiA1 GLY 192 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 3hqiA1 GLY 192 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 3hqiA1 LEU 193 H 0.10 0.34 -0.56 -0.55 8.37 7.71 3hqiA1 LEU 193 HA 0.12 0.01 0.39 -0.75 4.35 4.12 3hqiA1 LEU 193 HB2 0.13 0.17 0.20 -0.04 1.64 2.10 3hqiA1 LEU 193 HB3 0.26 -0.02 0.02 -0.04 1.64 1.85 3hqiA1 LEU 193 HG -0.12 0.06 -0.02 -0.04 1.64 1.52 3hqiA1 LEU 193 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 3hqiA1 LEU 193 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.74 3hqiA1 TRP 194 H 0.04 0.31 -0.03 -0.55 7.97 7.75 3hqiA1 TRP 194 HA -0.32 0.06 0.50 -0.75 4.62 4.11 3hqiA1 TRP 194 HB2 -2.22 -0.03 0.11 -0.04 3.23 1.05 3hqiA1 TRP 194 HB3 -0.59 0.08 0.21 -0.04 3.23 2.89 3hqiA1 TRP 194 HD1 -0.15 0.00 -0.02 -0.04 7.22 7.01 3hqiA1 TRP 194 HE1 -0.06 -0.02 -0.06 -0.04 10.20 10.03 3hqiA1 TRP 194 HE3 -0.22 -0.00 0.11 -0.04 7.59 7.44 3hqiA1 TRP 194 HZ2 -0.04 -0.06 0.00 -0.04 7.44 7.30 3hqiA1 TRP 194 HZ3 0.11 0.09 -0.06 -0.04 7.13 7.23 3hqiA1 TRP 194 HH2 0.01 -0.05 -0.05 -0.04 7.19 7.06 3hqiA1 GLU 195 H -0.04 0.64 0.04 -0.55 8.60 8.69 3hqiA1 GLU 195 HA -0.54 0.00 0.34 -0.75 4.29 3.33 3hqiA1 GLU 195 HB2 -0.04 0.07 0.07 -0.04 2.09 2.15 3hqiA1 GLU 195 HB3 -0.09 -0.03 -0.04 -0.04 1.99 1.79 3hqiA1 GLU 195 HG2 0.11 0.04 0.06 -0.04 2.34 2.51 3hqiA1 GLU 195 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 3hqiA1 ASN 196 H -0.08 0.43 -0.40 -0.55 8.53 7.94 3hqiA1 ASN 196 HA -0.11 0.16 0.88 -0.75 4.76 4.94 3hqiA1 ASN 196 HB2 -0.00 0.10 0.06 -0.04 2.88 3.00 3hqiA1 ASN 196 HB3 -0.03 -0.06 0.13 -0.04 2.79 2.78 3hqiA1 ASN 196 HD21 -0.00 -0.09 0.00 -0.04 7.03 6.90 3hqiA1 ASN 196 HD22 0.01 0.08 0.06 -0.04 7.74 7.84 3hqiA1 SER 197 H -0.19 0.36 -0.44 -0.55 8.46 7.65 3hqiA1 SER 197 HA -0.03 0.09 0.37 -0.75 4.49 4.16 3hqiA1 SER 197 HB2 -0.10 0.04 -0.03 -0.04 3.95 3.82 3hqiA1 SER 197 HB3 -0.08 -0.12 0.12 -0.04 3.93 3.81 3hqiA1 ARG 198 H 0.17 0.39 0.03 -0.55 8.46 8.51 3hqiA1 ARG 198 HA 0.06 0.17 0.99 -0.75 4.34 4.81 3hqiA1 ARG 198 HB2 0.26 -0.04 0.04 -0.04 1.90 2.12 3hqiA1 ARG 198 HB3 0.57 -0.05 -0.03 -0.04 1.80 2.25 3hqiA1 ARG 198 HG2 0.08 0.07 -0.08 -0.04 1.67 1.70 3hqiA1 ARG 198 HG3 0.08 0.06 -0.23 -0.04 1.67 1.54 3hqiA1 ARG 198 HD2 0.09 -0.01 -0.05 -0.04 3.22 3.22 3hqiA1 ARG 198 HD3 0.13 -0.03 -0.10 -0.04 3.22 3.18 3hqiA1 PHE 199 H -0.22 0.16 0.16 -0.55 8.34 7.88 3hqiA1 PHE 199 HA 0.05 0.04 0.35 -0.75 4.62 4.31 3hqiA1 PHE 199 HB2 0.14 0.10 -0.10 -0.04 3.15 3.24 3hqiA1 PHE 199 HB3 0.08 -0.01 0.18 -0.04 3.06 3.27 3hqiA1 PHE 199 HD2 0.04 -0.04 -0.14 -0.04 7.28 7.10 3hqiA1 PHE 199 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3hqiA1 PHE 199 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 3hqiA1 THR 200 H 0.03 0.03 -0.39 -0.55 8.28 7.41 3hqiA1 THR 200 HA -0.51 0.08 0.35 -0.75 4.39 3.55 3hqiA1 THR 200 HB -0.18 -0.01 0.17 -0.04 4.32 4.25 3hqiA1 THR 200 HG23 -0.10 0.00 -0.30 -0.04 1.22 0.78 3hqiA1 ASP 201 H -0.14 0.37 0.45 -0.55 8.40 8.53 3hqiA1 ASP 201 HA -0.02 0.18 0.78 -0.75 4.63 4.82 3hqiA1 ASP 201 HB2 -0.03 -0.01 0.18 -0.04 2.71 2.81 3hqiA1 ASP 201 HB3 0.02 0.13 -0.09 -0.04 2.70 2.73 3hqiA1 CYS 202 H -0.07 0.22 0.35 -0.55 8.50 8.45 3hqiA1 CYS 202 HA -0.02 0.23 0.78 -0.75 4.58 4.82 3hqiA1 CYS 202 HB2 0.01 0.14 0.07 -0.04 2.97 3.15 3hqiA1 CYS 202 HB3 -0.15 0.01 -0.14 -0.04 2.97 2.65 3hqiA1 CYS 203 H 0.06 1.03 0.37 -0.55 8.50 9.41 3hqiA1 CYS 203 HA 0.09 0.28 1.06 -0.75 4.58 5.26 3hqiA1 CYS 203 HB2 0.03 -0.02 -0.13 -0.04 2.97 2.81 3hqiA1 CYS 203 HB3 0.05 0.02 0.15 -0.04 2.97 3.15 3hqiA1 LEU 204 H 0.20 0.92 0.34 -0.55 8.37 9.29 3hqiA1 LEU 204 HA 0.12 0.21 0.94 -0.75 4.35 4.87 3hqiA1 LEU 204 HB2 0.31 -0.02 0.12 -0.04 1.64 2.00 3hqiA1 LEU 204 HB3 0.08 -0.01 -0.07 -0.04 1.64 1.60 3hqiA1 LEU 204 HG 0.17 -0.04 -0.26 -0.04 1.64 1.47 3hqiA1 LEU 204 HD13 0.27 -0.01 -0.14 -0.04 0.93 1.01 3hqiA1 LEU 204 HD23 0.11 0.02 -0.15 -0.04 0.89 0.82 3hqiA1 CYS 205 H 0.06 0.75 0.28 -0.55 8.50 9.05 3hqiA1 CYS 205 HA 0.07 0.31 0.87 -0.75 4.58 5.08 3hqiA1 CYS 205 HB2 0.04 0.01 -0.09 -0.04 2.97 2.89 3hqiA1 CYS 205 HB3 0.04 -0.03 0.13 -0.04 2.97 3.06 3hqiA1 VAL 206 H 0.12 0.80 0.24 -0.55 8.24 8.84 3hqiA1 VAL 206 HA -0.08 0.24 1.07 -0.75 4.13 4.61 3hqiA1 VAL 206 HB 0.13 -0.00 0.14 -0.04 2.12 2.34 3hqiA1 VAL 206 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.67 3hqiA1 VAL 206 HG23 -1.05 -0.00 -0.20 -0.04 0.95 -0.34 3hqiA1 ALA 207 H 0.00 0.31 0.19 -0.55 8.40 8.35 3hqiA1 ALA 207 HA 0.02 0.04 0.35 -0.75 4.34 4.00 3hqiA1 ALA 207 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 3hqiA1 GLY 208 H 0.01 0.10 -0.29 -0.55 8.43 7.71 3hqiA1 GLY 208 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 3hqiA1 GLY 208 HA3 0.00 0.14 0.52 -0.51 4.01 4.16 3hqiA1 GLN 209 H 0.02 0.46 -0.74 -0.55 8.47 7.67 3hqiA1 GLN 209 HA -0.09 0.08 0.63 -0.75 4.36 4.23 3hqiA1 GLN 209 HB2 -0.03 0.00 0.08 -0.04 2.15 2.15 3hqiA1 GLN 209 HB3 0.06 0.10 0.14 -0.04 2.02 2.27 3hqiA1 GLN 209 HG2 -0.81 0.01 -0.25 -0.04 2.40 1.31 3hqiA1 GLN 209 HG3 -0.30 -0.01 0.06 -0.04 2.39 2.10 3hqiA1 GLN 209 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 3hqiA1 GLN 209 HE22 -0.43 0.07 -0.02 -0.04 7.69 7.27 3hqiA1 GLU 210 H -0.17 0.15 0.18 -0.55 8.60 8.21 3hqiA1 GLU 210 HA 0.02 0.21 0.91 -0.75 4.29 4.68 3hqiA1 GLU 210 HB2 -0.09 -0.01 0.10 -0.04 2.09 2.05 3hqiA1 GLU 210 HB3 -0.03 0.01 -0.12 -0.04 1.99 1.82 3hqiA1 GLU 210 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.11 3hqiA1 GLU 210 HG3 -0.03 0.06 -0.14 -0.04 2.34 2.19 3hqiA1 PHE 211 H 0.26 0.63 0.32 -0.55 8.34 9.00 3hqiA1 PHE 211 HA 0.05 0.17 0.97 -0.75 4.62 5.06 3hqiA1 PHE 211 HB2 0.31 -0.02 0.12 -0.04 3.15 3.51 3hqiA1 PHE 211 HB3 0.50 0.07 -0.00 -0.04 3.06 3.59 3hqiA1 PHE 211 HD2 0.11 0.12 -0.02 -0.04 7.28 7.44 3hqiA1 PHE 211 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.40 3hqiA1 PHE 211 HZ 0.15 -0.06 -0.04 -0.04 7.32 7.32 3hqiA1 GLN 212 H 0.10 0.19 0.19 -0.55 8.47 8.41 3hqiA1 GLN 212 HA 0.08 0.24 0.79 -0.75 4.36 4.71 3hqiA1 GLN 212 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 3hqiA1 GLN 212 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 3hqiA1 GLN 212 HG2 -0.02 -0.09 -0.01 -0.04 2.40 2.24 3hqiA1 GLN 212 HG3 -0.07 0.06 0.05 -0.04 2.39 2.39 3hqiA1 GLN 212 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.83 3hqiA1 GLN 212 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.59 3hqiA1 ALA 213 H 0.02 0.48 0.33 -0.55 8.40 8.69 3hqiA1 ALA 213 HA 0.24 0.20 0.62 -0.75 4.34 4.64 3hqiA1 ALA 213 HB3 0.22 -0.01 -0.13 -0.04 1.41 1.45 3hqiA1 HIS 214 H 0.26 0.23 0.07 -0.55 8.41 8.42 3hqiA1 HIS 214 HA 0.01 0.13 0.99 -0.75 4.63 5.00 3hqiA1 HIS 214 HB2 0.02 -0.09 0.12 -0.04 3.26 3.26 3hqiA1 HIS 214 HB3 0.02 0.03 0.04 -0.04 3.20 3.24 3hqiA1 HIS 214 HD2 0.11 0.13 -0.02 -0.04 6.97 7.15 3hqiA1 HIS 214 HE1 0.23 0.08 -0.25 -0.04 7.75 7.77 3hqiA1 LYS 215 H -0.17 0.23 0.04 -0.55 8.42 7.97 3hqiA1 LYS 215 HA -0.55 0.07 0.23 -0.75 4.32 3.32 3hqiA1 LYS 215 HB2 -0.24 -0.07 0.09 -0.04 1.87 1.61 3hqiA1 LYS 215 HB3 -0.63 0.11 -0.03 -0.04 1.79 1.21 3hqiA1 LYS 215 HG2 -1.03 0.07 -0.02 -0.04 1.46 0.43 3hqiA1 LYS 215 HG3 -0.34 -0.06 0.00 -0.04 1.46 1.02 3hqiA1 LYS 215 HD2 -0.20 -0.03 -0.00 -0.04 1.69 1.41 3hqiA1 LYS 215 HD3 -0.36 0.10 -0.02 -0.04 1.68 1.36 3hqiA1 LYS 215 HE2 -0.17 0.03 -0.10 -0.04 2.99 2.71 3hqiA1 LYS 215 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.81 3hqiA1 ALA 216 H -0.06 0.11 -0.15 -0.55 8.40 7.75 3hqiA1 ALA 216 HA -0.02 0.11 0.32 -0.75 4.34 3.99 3hqiA1 ALA 216 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3hqiA1 ILE 217 H -0.04 0.08 -0.17 -0.55 8.25 7.57 3hqiA1 ILE 217 HA -0.12 0.07 0.39 -0.75 4.18 3.77 3hqiA1 ILE 217 HB -0.26 -0.01 0.09 -0.04 1.89 1.66 3hqiA1 ILE 217 HG12 -0.19 0.04 0.02 -0.04 1.49 1.32 3hqiA1 ILE 217 HG13 -0.13 -0.11 0.04 -0.04 1.21 0.97 3hqiA1 ILE 217 HG23 -0.63 0.01 -0.12 -0.04 0.93 0.15 3hqiA1 ILE 217 HD13 -0.28 0.01 0.01 -0.04 0.88 0.59 3hqiA1 LEU 218 H -0.04 0.48 -0.13 -0.55 8.37 8.13 3hqiA1 LEU 218 HA -0.03 0.05 0.43 -0.75 4.35 4.03 3hqiA1 LEU 218 HB2 0.14 0.11 0.03 -0.04 1.64 1.88 3hqiA1 LEU 218 HB3 -0.30 -0.06 -0.04 -0.04 1.64 1.20 3hqiA1 LEU 218 HG -0.07 -0.01 -0.04 -0.04 1.64 1.48 3hqiA1 LEU 218 HD13 -0.31 -0.01 -0.18 -0.04 0.93 0.38 3hqiA1 LEU 218 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.51 3hqiA1 ALA 219 H 0.12 0.72 -0.10 -0.55 8.40 8.59 3hqiA1 ALA 219 HA 0.20 -0.01 0.41 -0.75 4.34 4.19 3hqiA1 ALA 219 HB3 0.19 0.01 -0.01 -0.04 1.41 1.56 3hqiA1 ALA 220 H 0.02 0.45 -0.16 -0.55 8.40 8.16 3hqiA1 ALA 220 HA 0.01 0.04 0.45 -0.75 4.34 4.08 3hqiA1 ALA 220 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 3hqiA1 ARG 221 H 0.01 0.28 -0.31 -0.55 8.46 7.89 3hqiA1 ARG 221 HA 0.01 0.19 0.98 -0.75 4.34 4.76 3hqiA1 ARG 221 HB2 -0.06 0.11 0.13 -0.04 1.90 2.04 3hqiA1 ARG 221 HB3 -0.02 -0.09 0.16 -0.04 1.80 1.80 3hqiA1 ARG 221 HG2 -0.06 -0.04 -0.00 -0.04 1.67 1.52 3hqiA1 ARG 221 HG3 -0.07 -0.08 -0.24 -0.04 1.67 1.23 3hqiA1 ARG 221 HD2 -0.14 -0.11 -0.01 -0.04 3.22 2.92 3hqiA1 ARG 221 HD3 -0.18 0.11 0.08 -0.04 3.22 3.19 3hqiA1 SER 222 H 0.10 0.34 -0.17 -0.55 8.46 8.19 3hqiA1 SER 222 HA 0.06 0.33 0.99 -0.75 4.49 5.12 3hqiA1 SER 222 HB2 0.17 0.05 -0.00 -0.04 3.95 4.13 3hqiA1 SER 222 HB3 0.39 0.14 0.20 -0.04 3.93 4.62 3hqiA1 PRO 223 HA 0.02 0.10 0.43 -0.51 4.44 4.47 3hqiA1 PRO 223 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 3hqiA1 PRO 223 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3hqiA1 PRO 223 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 3hqiA1 PRO 223 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3hqiA1 PRO 223 HD2 0.01 0.28 0.37 -0.04 3.68 4.30 3hqiA1 PRO 223 HD3 0.03 0.21 0.13 -0.04 3.65 3.98 3hqiA1 VAL 224 H -0.04 0.26 -0.32 -0.55 8.24 7.59 3hqiA1 VAL 224 HA -0.08 0.08 0.40 -0.75 4.13 3.77 3hqiA1 VAL 224 HB -0.20 0.03 0.07 -0.04 2.12 1.99 3hqiA1 VAL 224 HG13 -0.28 0.01 -0.10 -0.04 0.97 0.55 3hqiA1 VAL 224 HG23 -0.15 0.07 -0.06 -0.04 0.95 0.77 3hqiA1 PHE 225 H -0.03 0.17 -0.10 -0.55 8.34 7.83 3hqiA1 PHE 225 HA -0.26 0.00 0.41 -0.75 4.62 4.02 3hqiA1 PHE 225 HB2 0.01 0.26 0.01 -0.04 3.15 3.39 3hqiA1 PHE 225 HB3 -0.05 -0.06 -0.22 -0.04 3.06 2.69 3hqiA1 PHE 225 HD2 -0.13 0.07 -0.01 -0.04 7.28 7.17 3hqiA1 PHE 225 HE2 -0.07 -0.00 -0.09 -0.04 7.38 7.17 3hqiA1 PHE 225 HZ -0.11 -0.04 -0.11 -0.04 7.32 7.02 3hqiA1 SER 226 H 0.11 0.73 -0.16 -0.55 8.46 8.59 3hqiA1 SER 226 HA 0.15 -0.06 0.31 -0.75 4.49 4.13 3hqiA1 SER 226 HB2 0.07 0.29 0.17 -0.04 3.95 4.44 3hqiA1 SER 226 HB3 0.03 0.09 0.17 -0.04 3.93 4.18 3hqiA1 ALA 227 H -0.05 0.49 -0.27 -0.55 8.40 8.03 3hqiA1 ALA 227 HA -0.26 0.00 0.39 -0.75 4.34 3.72 3hqiA1 ALA 227 HB3 -0.08 0.03 0.13 -0.04 1.41 1.44 3hqiA1 MET 228 H -0.14 0.48 -0.06 -0.55 8.47 8.20 3hqiA1 MET 228 HA -0.07 -0.04 0.44 -0.75 4.52 4.10 3hqiA1 MET 228 HB2 -0.38 0.10 0.22 -0.04 2.15 2.05 3hqiA1 MET 228 HB3 -0.19 -0.01 0.02 -0.04 2.03 1.80 3hqiA1 MET 228 HG2 -0.03 -0.05 0.06 -0.04 2.63 2.58 3hqiA1 MET 228 HG3 -0.08 0.13 0.09 -0.04 2.56 2.66 3hqiA1 MET 228 HE3 -0.07 -0.02 -0.17 -0.04 2.10 1.80 3hqiA1 PHE 229 H -0.31 0.60 -0.05 -0.55 8.34 8.02 3hqiA1 PHE 229 HA 0.03 0.03 0.31 -0.75 4.62 4.23 3hqiA1 PHE 229 HB2 0.02 0.09 -0.01 -0.04 3.15 3.21 3hqiA1 PHE 229 HB3 0.02 -0.08 0.11 -0.04 3.06 3.07 3hqiA1 PHE 229 HD2 0.04 0.06 -0.11 -0.04 7.28 7.23 3hqiA1 PHE 229 HE2 -0.07 0.00 -0.11 -0.04 7.38 7.16 3hqiA1 PHE 229 HZ -0.13 -0.07 -0.16 -0.04 7.32 6.92 3hqiA1 GLU 230 H -0.08 0.19 -1.43 -0.55 8.60 6.73 3hqiA1 GLU 230 HA 0.03 0.04 0.84 -0.75 4.29 4.45 3hqiA1 GLU 230 HB2 -0.11 0.29 0.09 -0.04 2.09 2.32 3hqiA1 GLU 230 HB3 -0.50 0.09 0.23 -0.04 1.99 1.77 3hqiA1 GLU 230 HG2 -0.04 -0.09 -0.02 -0.04 2.34 2.15 3hqiA1 GLU 230 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 3hqiA1 HIS 231 H -0.29 0.49 0.22 -0.55 8.41 8.29 3hqiA1 HIS 231 HA 0.03 0.08 0.44 -0.75 4.63 4.43 3hqiA1 HIS 231 HB2 0.02 0.02 0.15 -0.04 3.26 3.42 3hqiA1 HIS 231 HB3 0.02 -0.06 0.10 -0.04 3.20 3.22 3hqiA1 HIS 231 HD2 -0.00 -0.05 -0.03 -0.04 6.97 6.84 3hqiA1 HIS 231 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 3hqiA1 LYS 237 HA 0.04 0.03 0.24 -0.75 4.32 3.87 3hqiA1 LYS 238 H 0.05 0.15 0.18 -0.55 8.42 8.25 3hqiA1 LYS 238 HA 0.12 0.21 0.51 -0.75 4.32 4.41 3hqiA1 ASN 239 H 0.05 0.18 -0.21 -0.55 8.53 8.00 3hqiA1 ASN 239 HA 0.03 0.13 0.69 -0.75 4.76 4.86 3hqiA1 ASN 239 HB2 0.02 0.06 0.06 -0.04 2.88 2.98 3hqiA1 ASN 239 HB3 0.00 -0.05 0.26 -0.04 2.79 2.96 3hqiA1 ASN 239 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 3hqiA1 ASN 239 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 3hqiA1 ARG 240 H 0.10 0.27 -0.48 -0.55 8.46 7.79 3hqiA1 ARG 240 HA 0.08 0.20 0.92 -0.75 4.34 4.79 3hqiA1 ARG 240 HB2 0.05 0.00 -0.06 -0.04 1.90 1.85 3hqiA1 ARG 240 HB3 0.06 0.04 0.08 -0.04 1.80 1.93 3hqiA1 ARG 240 HG2 0.04 -0.00 -0.03 -0.04 1.67 1.64 3hqiA1 ARG 240 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.60 3hqiA1 ARG 240 HD2 0.05 -0.02 -0.21 -0.04 3.22 3.00 3hqiA1 ARG 240 HD3 0.06 0.05 -0.21 -0.04 3.22 3.08 3hqiA1 VAL 241 H 0.12 0.61 0.26 -0.55 8.24 8.68 3hqiA1 VAL 241 HA 0.11 0.19 0.96 -0.75 4.13 4.63 3hqiA1 VAL 241 HB 0.13 0.07 -0.01 -0.04 2.12 2.27 3hqiA1 VAL 241 HG13 0.25 0.03 -0.22 -0.04 0.97 0.99 3hqiA1 VAL 241 HG23 0.21 -0.02 -0.24 -0.04 0.95 0.86 3hqiA1 GLU 242 H 0.08 0.21 0.14 -0.55 8.60 8.48 3hqiA1 GLU 242 HA 0.04 0.18 0.88 -0.75 4.29 4.64 3hqiA1 ILE 243 H 0.01 0.74 0.28 -0.55 8.25 8.72 3hqiA1 ILE 243 HA 0.10 0.14 0.88 -0.75 4.18 4.54 3hqiA1 ILE 243 HB -0.19 0.01 0.05 -0.04 1.89 1.73 3hqiA1 ILE 243 HG12 0.19 0.05 -0.22 -0.04 1.49 1.46 3hqiA1 ILE 243 HG13 0.06 -0.04 -0.62 -0.04 1.21 0.57 3hqiA1 ILE 243 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 3hqiA1 ILE 243 HD13 -0.17 -0.01 -0.22 -0.04 0.88 0.44 3hqiA1 ASN 244 H 0.06 0.24 0.07 -0.55 8.53 8.36 3hqiA1 ASN 244 HA 0.03 0.21 1.05 -0.75 4.76 5.29 3hqiA1 ASN 244 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 3hqiA1 ASN 244 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 3hqiA1 ASN 244 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 3hqiA1 ASN 244 HD22 0.03 0.06 -0.09 -0.04 7.74 7.69 3hqiA1 ASP 245 H 0.09 0.06 -0.09 -0.55 8.40 7.91 3hqiA1 ASP 245 HA 0.05 0.27 0.93 -0.75 4.63 5.12 3hqiA1 ASP 245 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 3hqiA1 ASP 245 HB3 0.03 0.06 -0.09 -0.04 2.70 2.65 3hqiA1 VAL 246 H 0.07 0.16 -0.06 -0.55 8.24 7.86 3hqiA1 VAL 246 HA 0.08 0.19 0.85 -0.75 4.13 4.50 3hqiA1 VAL 246 HB 0.18 -0.00 -0.13 -0.04 2.12 2.13 3hqiA1 VAL 246 HG13 0.13 0.04 -0.18 -0.04 0.97 0.92 3hqiA1 VAL 246 HG23 0.23 0.01 -0.31 -0.04 0.95 0.84 3hqiA1 GLU 247 H 0.07 0.13 0.09 -0.55 8.60 8.34 3hqiA1 GLU 247 HA 0.06 0.26 0.57 -0.75 4.29 4.42 3hqiA1 GLU 247 HB2 0.06 -0.13 0.13 -0.04 2.09 2.12 3hqiA1 GLU 247 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 3hqiA1 GLU 247 HG2 0.04 -0.00 0.00 -0.04 2.34 2.34 3hqiA1 GLU 247 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 3hqiA1 PRO 248 HA 0.18 0.08 0.33 -0.51 4.44 4.52 3hqiA1 PRO 248 HB2 0.16 -0.02 0.08 -0.04 2.28 2.46 3hqiA1 PRO 248 HB3 0.32 0.10 0.07 -0.04 2.02 2.47 3hqiA1 PRO 248 HG2 0.10 0.10 0.11 -0.04 2.03 2.30 3hqiA1 PRO 248 HG3 0.14 0.21 0.07 -0.04 2.03 2.40 3hqiA1 PRO 248 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 3hqiA1 PRO 248 HD3 0.07 0.24 0.24 -0.04 3.65 4.15 3hqiA1 GLU 249 H 0.11 0.13 -0.24 -0.55 8.60 8.05 3hqiA1 GLU 249 HA 0.13 0.12 0.42 -0.75 4.29 4.21 3hqiA1 VAL 250 H 0.08 0.21 -0.17 -0.55 8.24 7.81 3hqiA1 VAL 250 HA 0.02 0.08 0.46 -0.75 4.13 3.94 3hqiA1 VAL 250 HB 0.06 0.04 0.08 -0.04 2.12 2.26 3hqiA1 VAL 250 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 3hqiA1 VAL 250 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 3hqiA1 PHE 251 H 0.17 0.54 -0.22 -0.55 8.34 8.28 3hqiA1 PHE 251 HA -0.12 0.02 0.32 -0.75 4.62 4.09 3hqiA1 PHE 251 HB2 -0.08 -0.01 -0.22 -0.04 3.15 2.80 3hqiA1 PHE 251 HB3 -0.19 0.13 -0.03 -0.04 3.06 2.93 3hqiA1 PHE 251 HD2 -0.48 0.01 -0.20 -0.04 7.28 6.56 3hqiA1 PHE 251 HE2 -0.24 0.03 -0.12 -0.04 7.38 7.00 3hqiA1 PHE 251 HZ -0.08 0.02 -0.12 -0.04 7.32 7.09 3hqiA1 LYS 252 H 0.09 0.54 -0.21 -0.55 8.42 8.28 3hqiA1 LYS 252 HA 0.06 0.06 0.38 -0.75 4.32 4.07 3hqiA1 LYS 252 HB2 0.14 0.10 0.11 -0.04 1.87 2.18 3hqiA1 LYS 252 HB3 0.26 -0.02 -0.02 -0.04 1.79 1.97 3hqiA1 LYS 252 HG2 0.40 -0.02 0.02 -0.04 1.46 1.82 3hqiA1 LYS 252 HG3 0.26 0.26 0.07 -0.04 1.46 2.01 3hqiA1 LYS 252 HD2 0.21 -0.03 -0.01 -0.04 1.69 1.82 3hqiA1 LYS 252 HD3 0.27 0.01 -0.01 -0.04 1.68 1.91 3hqiA1 LYS 252 HE2 0.69 0.02 -0.03 -0.04 2.99 3.63 3hqiA1 LYS 252 HE3 0.37 -0.04 -0.08 -0.04 2.99 3.20 3hqiA1 GLU 253 H -0.00 0.32 -0.31 -0.55 8.60 8.06 3hqiA1 GLU 253 HA 0.01 0.03 0.38 -0.75 4.29 3.96 3hqiA1 GLU 253 HB2 0.01 0.09 0.08 -0.04 2.09 2.24 3hqiA1 GLU 253 HB3 -0.03 0.12 0.04 -0.04 1.99 2.08 3hqiA1 GLU 253 HG2 -0.00 0.00 -0.21 -0.04 2.34 2.09 3hqiA1 GLU 253 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.16 3hqiA1 MET 254 H -0.18 0.45 -0.25 -0.55 8.47 7.94 3hqiA1 MET 254 HA -0.10 0.02 0.39 -0.75 4.52 4.08 3hqiA1 MET 254 HB2 -0.17 0.01 0.04 -0.04 2.15 1.99 3hqiA1 MET 254 HB3 -0.44 0.10 0.09 -0.04 2.03 1.74 3hqiA1 MET 254 HG2 -0.17 -0.01 -0.20 -0.04 2.63 2.20 3hqiA1 MET 254 HG3 -0.12 -0.03 -0.09 -0.04 2.56 2.28 3hqiA1 MET 254 HE3 0.10 -0.02 -0.30 -0.04 2.10 1.84 3hqiA1 MET 255 H -0.60 0.65 -0.13 -0.55 8.47 7.85 3hqiA1 MET 255 HA -0.55 0.02 0.43 -0.75 4.52 3.68 3hqiA1 MET 255 HB2 -1.12 0.12 0.15 -0.04 2.15 1.26 3hqiA1 MET 255 HB3 -2.14 -0.03 -0.01 -0.04 2.03 -0.19 3hqiA1 MET 255 HG2 -1.77 0.13 0.01 -0.04 2.63 0.95 3hqiA1 MET 255 HG3 -1.01 -0.01 -0.06 -0.04 2.56 1.43 3hqiA1 MET 255 HE3 -0.29 -0.00 -0.05 -0.04 2.10 1.71 3hqiA1 CYS 256 H -0.32 0.48 -0.29 -0.55 8.50 7.83 3hqiA1 CYS 256 HA -0.23 0.01 0.47 -0.75 4.58 4.08 3hqiA1 CYS 256 HB2 0.08 0.05 0.12 -0.04 2.97 3.18 3hqiA1 CYS 256 HB3 0.00 0.16 0.18 -0.04 2.97 3.27 3hqiA1 PHE 257 H 0.01 0.32 -0.36 -0.55 8.34 7.77 3hqiA1 PHE 257 HA -0.05 0.07 0.56 -0.75 4.62 4.44 3hqiA1 PHE 257 HB2 -0.07 -0.00 -0.03 -0.04 3.15 3.00 3hqiA1 PHE 257 HB3 -0.11 0.19 0.11 -0.04 3.06 3.21 3hqiA1 PHE 257 HD2 -0.05 0.02 -0.38 -0.04 7.28 6.83 3hqiA1 PHE 257 HE2 -0.03 0.08 -0.12 -0.04 7.38 7.27 3hqiA1 PHE 257 HZ -0.02 -0.06 -0.10 -0.04 7.32 7.10 3hqiA1 ILE 258 H -0.08 0.29 -0.32 -0.55 8.25 7.59 3hqiA1 ILE 258 HA -0.15 0.08 0.50 -0.75 4.18 3.85 3hqiA1 ILE 258 HB -0.14 0.11 0.19 -0.04 1.89 2.01 3hqiA1 ILE 258 HG12 0.05 0.03 -0.03 -0.04 1.49 1.50 3hqiA1 ILE 258 HG13 0.00 0.15 -0.00 -0.04 1.21 1.32 3hqiA1 ILE 258 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 3hqiA1 ILE 258 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.76 3hqiA1 TYR 259 H 0.07 0.36 -0.15 -0.55 8.29 8.03 3hqiA1 TYR 259 HA -0.10 0.14 0.64 -0.75 4.56 4.49 3hqiA1 TYR 259 HB2 -0.06 0.04 0.10 -0.04 3.06 3.09 3hqiA1 TYR 259 HB3 0.02 0.01 -0.12 -0.04 2.98 2.84 3hqiA1 TYR 259 HD2 -0.15 0.26 0.08 -0.04 7.15 7.29 3hqiA1 TYR 259 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 3hqiA1 THR 260 H -0.10 0.20 -0.19 -0.55 8.28 7.63 3hqiA1 THR 260 HA -0.04 0.22 1.13 -0.75 4.39 4.94 3hqiA1 THR 260 HB -0.01 -0.12 0.01 -0.04 4.32 4.16 3hqiA1 THR 260 HG23 0.07 0.06 -0.14 -0.04 1.22 1.16 3hqiA1 GLY 261 H -0.44 0.40 0.06 -0.55 8.43 7.91 3hqiA1 GLY 261 HA2 -1.15 0.11 0.36 -0.51 4.01 2.82 3hqiA1 GLY 261 HA3 -0.31 0.05 0.49 -0.51 4.01 3.73 3hqiA1 LYS 262 H -0.09 0.15 -0.17 -0.55 8.42 7.76 3hqiA1 LYS 262 HA 0.15 0.18 0.80 -0.75 4.32 4.70 3hqiA1 LYS 262 HB2 0.04 -0.01 -0.13 -0.04 1.87 1.73 3hqiA1 LYS 262 HB3 0.06 -0.06 -0.06 -0.04 1.79 1.68 3hqiA1 LYS 262 HG2 0.03 0.03 -0.13 -0.04 1.46 1.35 3hqiA1 LYS 262 HG3 -0.01 0.14 -0.54 -0.04 1.46 1.00 3hqiA1 LYS 262 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 3hqiA1 LYS 262 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 3hqiA1 LYS 262 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3hqiA1 LYS 262 HE3 -0.00 0.07 -0.05 -0.04 2.99 2.96 3hqiA1 ALA 263 H 0.11 0.21 -0.07 -0.55 8.40 8.11 3hqiA1 ALA 263 HA 0.08 0.23 0.72 -0.75 4.34 4.61 3hqiA1 ALA 263 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 3hqiA1 PRO 264 HA 0.03 0.10 0.40 -0.51 4.44 4.47 3hqiA1 PRO 264 HB2 0.04 0.02 -0.01 -0.04 2.28 2.28 3hqiA1 PRO 264 HB3 0.03 0.07 0.05 -0.04 2.02 2.14 3hqiA1 PRO 264 HG2 0.05 0.09 -0.01 -0.04 2.03 2.12 3hqiA1 PRO 264 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 3hqiA1 PRO 264 HD2 0.05 0.11 0.07 -0.04 3.68 3.88 3hqiA1 PRO 264 HD3 0.06 0.23 -0.35 -0.04 3.65 3.55 3hqiA1 ASN 265 H 0.03 0.13 -0.30 -0.55 8.53 7.85 3hqiA1 ASN 265 HA 0.02 0.26 0.85 -0.75 4.76 5.13 3hqiA1 ASN 265 HB2 0.02 0.01 -0.01 -0.04 2.88 2.87 3hqiA1 ASN 265 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 3hqiA1 ASN 265 HD21 0.05 0.06 -0.06 -0.04 7.03 7.03 3hqiA1 ASN 265 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.69 3hqiA1 LEU 266 H 0.01 0.55 -0.35 -0.55 8.37 8.04 3hqiA1 LEU 266 HA -0.02 -0.01 0.25 -0.75 4.35 3.81 3hqiA1 LEU 266 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 3hqiA1 LEU 266 HB3 -0.01 0.06 0.03 -0.04 1.64 1.67 3hqiA1 LEU 266 HG -0.06 -0.07 -0.04 -0.04 1.64 1.43 3hqiA1 LEU 266 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.69 3hqiA1 LEU 266 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 3hqiA1 ASP 267 H 0.00 0.18 -0.36 -0.55 8.40 7.67 3hqiA1 ASP 267 HA -0.01 0.07 0.32 -0.75 4.63 4.26 3hqiA1 ASP 267 HB2 0.00 0.05 0.01 -0.04 2.71 2.72 3hqiA1 ASP 267 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 3hqiA1 LYS 268 H 0.00 0.43 -0.39 -0.55 8.42 7.90 3hqiA1 LYS 268 HA 0.00 0.22 0.81 -0.75 4.32 4.59 3hqiA1 LYS 268 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 3hqiA1 LYS 268 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 3hqiA1 LYS 268 HG2 0.01 0.05 -0.06 -0.04 1.46 1.41 3hqiA1 LYS 268 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 3hqiA1 LYS 268 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 3hqiA1 LYS 268 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 3hqiA1 LYS 268 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 3hqiA1 LYS 268 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3hqiA1 MET 269 H -0.01 0.41 -0.17 -0.55 8.47 8.15 3hqiA1 MET 269 HA -0.01 0.15 0.71 -0.75 4.52 4.61 3hqiA1 MET 269 HB2 -0.01 -0.18 0.19 -0.04 2.15 2.12 3hqiA1 MET 269 HB3 0.00 0.14 -0.15 -0.04 2.03 1.98 3hqiA1 MET 269 HG2 -0.00 0.19 -0.14 -0.04 2.63 2.63 3hqiA1 MET 269 HG3 -0.02 -0.03 -0.16 -0.04 2.56 2.31 3hqiA1 MET 269 HE3 0.02 0.04 -0.15 -0.04 2.10 1.98 3hqiA1 ALA 270 H -0.02 0.34 0.00 -0.55 8.40 8.17 3hqiA1 ALA 270 HA -0.05 0.03 0.38 -0.75 4.34 3.95 3hqiA1 ALA 270 HB3 -0.03 0.07 0.06 -0.04 1.41 1.46 3hqiA1 ASP 271 H -0.02 0.10 -0.34 -0.55 8.40 7.58 3hqiA1 ASP 271 HA -0.04 0.15 0.47 -0.75 4.63 4.46 3hqiA1 ASP 271 HB2 -0.01 0.05 0.00 -0.04 2.71 2.71 3hqiA1 ASP 271 HB3 -0.02 0.05 0.02 -0.04 2.70 2.70 3hqiA1 ASP 272 H -0.02 0.13 -0.10 -0.55 8.40 7.86 3hqiA1 ASP 272 HA -0.04 0.14 0.55 -0.75 4.63 4.52 3hqiA1 ASP 272 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 3hqiA1 ASP 272 HB3 -0.00 -0.05 0.00 -0.04 2.70 2.61 3hqiA1 LEU 273 H -0.05 0.78 0.00 -0.55 8.37 8.56 3hqiA1 LEU 273 HA -0.07 -0.01 0.34 -0.75 4.35 3.86 3hqiA1 LEU 273 HB2 -0.05 0.11 0.02 -0.04 1.64 1.67 3hqiA1 LEU 273 HB3 -0.09 0.08 -0.06 -0.04 1.64 1.54 3hqiA1 LEU 273 HG -0.14 0.01 -0.09 -0.04 1.64 1.38 3hqiA1 LEU 273 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3hqiA1 LEU 273 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 3hqiA1 LEU 274 H -0.10 0.30 -0.60 -0.55 8.37 7.42 3hqiA1 LEU 274 HA -0.12 0.03 0.38 -0.75 4.35 3.87 3hqiA1 LEU 274 HB2 -0.08 0.08 0.10 -0.04 1.64 1.70 3hqiA1 LEU 274 HB3 -0.12 0.20 0.13 -0.04 1.64 1.81 3hqiA1 LEU 274 HG -0.17 0.01 -0.33 -0.04 1.64 1.12 3hqiA1 LEU 274 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 3hqiA1 LEU 274 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3hqiA1 ALA 275 H -0.24 0.31 -0.16 -0.55 8.40 7.76 3hqiA1 ALA 275 HA -0.97 0.07 0.40 -0.75 4.34 3.08 3hqiA1 ALA 275 HB3 -0.24 0.04 0.14 -0.04 1.41 1.31 3hqiA1 ALA 276 H -0.09 0.57 -0.14 -0.55 8.40 8.20 3hqiA1 ALA 276 HA 0.09 0.02 0.34 -0.75 4.34 4.04 3hqiA1 ALA 276 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 3hqiA1 ALA 277 H -0.09 0.76 -0.15 -0.55 8.40 8.37 3hqiA1 ALA 277 HA -0.04 -0.04 0.31 -0.75 4.34 3.81 3hqiA1 ALA 277 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 3hqiA1 ASP 278 H -0.10 0.53 -0.38 -0.55 8.40 7.90 3hqiA1 ASP 278 HA -0.04 -0.03 0.47 -0.75 4.63 4.28 3hqiA1 ASP 278 HB2 -0.04 0.02 0.11 -0.04 2.71 2.76 3hqiA1 ASP 278 HB3 -0.08 0.10 0.19 -0.04 2.70 2.88 3hqiA1 LYS 279 H -0.07 0.56 -0.02 -0.55 8.42 8.34 3hqiA1 LYS 279 HA -0.17 0.06 0.43 -0.75 4.32 3.89 3hqiA1 LYS 279 HB2 -0.09 0.09 0.13 -0.04 1.87 1.96 3hqiA1 LYS 279 HB3 -0.27 -0.01 0.07 -0.04 1.79 1.54 3hqiA1 LYS 279 HG2 -0.21 0.02 0.07 -0.04 1.46 1.30 3hqiA1 LYS 279 HG3 -0.15 -0.04 -0.00 -0.04 1.46 1.22 3hqiA1 LYS 279 HD2 -1.10 -0.06 -0.14 -0.04 1.69 0.35 3hqiA1 LYS 279 HD3 -0.84 0.03 -0.15 -0.04 1.68 0.69 3hqiA1 LYS 279 HE2 -0.23 0.03 0.00 -0.04 2.99 2.75 3hqiA1 LYS 279 HE3 -0.17 -0.05 -0.03 -0.04 2.99 2.70 3hqiA1 TYR 280 H -0.02 0.46 -0.26 -0.55 8.29 7.93 3hqiA1 TYR 280 HA -0.21 0.15 0.80 -0.75 4.56 4.55 3hqiA1 TYR 280 HB2 -0.14 0.07 -0.01 -0.04 3.06 2.93 3hqiA1 TYR 280 HB3 -0.29 -0.07 0.10 -0.04 2.98 2.68 3hqiA1 TYR 280 HD2 -0.53 0.09 -0.04 -0.04 7.15 6.63 3hqiA1 TYR 280 HE2 -0.16 -0.03 -0.12 -0.04 6.85 6.51 3hqiA1 ALA 281 H -0.07 0.37 -0.42 -0.55 8.40 7.73 3hqiA1 ALA 281 HA -0.03 0.07 0.35 -0.75 4.34 3.98 3hqiA1 ALA 281 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 3hqiA1 LEU 282 H -0.01 0.69 -0.02 -0.55 8.37 8.49 3hqiA1 LEU 282 HA 0.06 0.26 0.87 -0.75 4.35 4.79 3hqiA1 LEU 282 HB2 -0.05 -0.06 0.21 -0.04 1.64 1.70 3hqiA1 LEU 282 HB3 0.07 -0.10 0.13 -0.04 1.64 1.70 3hqiA1 LEU 282 HG 0.06 0.04 -0.27 -0.04 1.64 1.44 3hqiA1 LEU 282 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.86 3hqiA1 LEU 282 HD23 0.13 0.02 0.02 -0.04 0.89 1.03 3hqiA1 GLU 283 H 0.01 0.36 -0.14 -0.55 8.60 8.28 3hqiA1 GLU 283 HA -0.03 0.07 0.34 -0.75 4.29 3.92 3hqiA1 GLU 283 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 3hqiA1 GLU 283 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 3hqiA1 GLU 283 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 3hqiA1 GLU 283 HG3 -0.00 -0.05 -0.11 -0.04 2.34 2.14 3hqiA1 ARG 284 H 0.06 0.20 -0.07 -0.55 8.46 8.09 3hqiA1 ARG 284 HA 0.01 0.05 0.41 -0.75 4.34 4.06 3hqiA1 ARG 284 HB2 0.09 0.04 0.10 -0.04 1.90 2.09 3hqiA1 ARG 284 HB3 0.26 0.04 0.06 -0.04 1.80 2.12 3hqiA1 ARG 284 HG2 0.25 0.03 -0.20 -0.04 1.67 1.70 3hqiA1 ARG 284 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 3hqiA1 ARG 284 HD2 0.07 -0.01 0.02 -0.04 3.22 3.26 3hqiA1 ARG 284 HD3 0.14 0.04 0.01 -0.04 3.22 3.37 3hqiA1 LEU 285 H -0.21 0.22 -0.30 -0.55 8.37 7.54 3hqiA1 LEU 285 HA -0.58 0.05 0.42 -0.75 4.35 3.49 3hqiA1 LEU 285 HB2 -1.86 0.01 0.03 -0.04 1.64 -0.22 3hqiA1 LEU 285 HB3 -0.45 0.20 0.12 -0.04 1.64 1.47 3hqiA1 LEU 285 HG -0.34 0.01 -0.23 -0.04 1.64 1.04 3hqiA1 LEU 285 HD13 -0.60 -0.02 -0.06 -0.04 0.93 0.20 3hqiA1 LEU 285 HD23 -0.32 -0.00 -0.04 -0.04 0.89 0.49 3hqiA1 LYS 286 H -0.14 0.45 -0.15 -0.55 8.42 8.02 3hqiA1 LYS 286 HA -0.11 0.02 0.36 -0.75 4.32 3.83 3hqiA1 LYS 286 HB2 -0.07 0.04 -0.01 -0.04 1.87 1.79 3hqiA1 LYS 286 HB3 -0.05 0.14 0.22 -0.04 1.79 2.06 3hqiA1 LYS 286 HG2 -0.03 -0.08 -0.08 -0.04 1.46 1.22 3hqiA1 LYS 286 HG3 -0.05 0.00 0.01 -0.04 1.46 1.37 3hqiA1 LYS 286 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.44 3hqiA1 LYS 286 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 3hqiA1 LYS 286 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3hqiA1 LYS 286 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 3hqiA1 VAL 287 H -0.06 0.63 0.01 -0.55 8.24 8.27 3hqiA1 VAL 287 HA -0.03 -0.05 0.47 -0.75 4.13 3.77 3hqiA1 VAL 287 HB -0.02 0.11 0.10 -0.04 2.12 2.27 3hqiA1 VAL 287 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 3hqiA1 VAL 287 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 3hqiA1 MET 288 H -0.08 0.54 -0.28 -0.55 8.47 8.10 3hqiA1 MET 288 HA -0.03 0.02 0.41 -0.75 4.52 4.16 3hqiA1 MET 288 HB2 -0.14 0.12 0.19 -0.04 2.15 2.28 3hqiA1 MET 288 HB3 -0.06 -0.09 0.02 -0.04 2.03 1.87 3hqiA1 MET 288 HG2 0.01 -0.05 0.05 -0.04 2.63 2.60 3hqiA1 MET 288 HG3 -0.01 0.07 0.08 -0.04 2.56 2.67 3hqiA1 MET 288 HE3 0.08 -0.02 -0.01 -0.04 2.10 2.10 3hqiA1 CYS 289 H -0.09 0.45 -0.50 -0.55 8.50 7.81 3hqiA1 CYS 289 HA -0.06 0.00 0.62 -0.75 4.58 4.39 3hqiA1 CYS 289 HB2 -0.09 0.26 0.19 -0.04 2.97 3.29 3hqiA1 CYS 289 HB3 -0.07 0.01 0.04 -0.04 2.97 2.92 3hqiA1 GLU 290 H -0.05 0.49 0.12 -0.55 8.60 8.62 3hqiA1 GLU 290 HA -0.03 -0.00 0.37 -0.75 4.29 3.87 3hqiA1 GLU 290 HB2 -0.02 0.12 0.21 -0.04 2.09 2.35 3hqiA1 GLU 290 HB3 -0.02 -0.08 -0.01 -0.04 1.99 1.84 3hqiA1 GLU 290 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 3hqiA1 GLU 290 HG3 -0.03 0.24 -0.04 -0.04 2.34 2.47 3hqiA1 ASP 291 H -0.03 0.63 -0.35 -0.55 8.40 8.11 3hqiA1 ASP 291 HA -0.01 0.02 0.32 -0.75 4.63 4.20 3hqiA1 ASP 291 HB2 -0.01 0.04 0.08 -0.04 2.71 2.77 3hqiA1 ASP 291 HB3 -0.02 0.18 0.08 -0.04 2.70 2.90 3hqiA1 ALA 292 H -0.03 0.32 -0.16 -0.55 8.40 7.99 3hqiA1 ALA 292 HA -0.02 0.05 0.44 -0.75 4.34 4.06 3hqiA1 ALA 292 HB3 -0.02 0.00 0.09 -0.04 1.41 1.43 3hqiA1 LEU 293 H -0.03 0.79 -0.07 -0.55 8.37 8.50 3hqiA1 LEU 293 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 3hqiA1 LEU 293 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 3hqiA1 LEU 293 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 3hqiA1 LEU 293 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 3hqiA1 LEU 293 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3hqiA1 LEU 293 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.65 3hqiA1 CYS 294 H -0.03 0.44 -0.43 -0.55 8.50 7.93 3hqiA1 CYS 294 HA -0.05 -0.01 0.47 -0.75 4.58 4.23 3hqiA1 CYS 294 HB2 -0.02 0.08 0.11 -0.04 2.97 3.10 3hqiA1 CYS 294 HB3 -0.02 0.16 0.14 -0.04 2.97 3.21 3hqiA1 SER 295 H -0.02 0.41 -0.13 -0.55 8.46 8.17 3hqiA1 SER 295 HA -0.01 0.06 0.44 -0.75 4.49 4.23 3hqiA1 SER 295 HB2 -0.01 0.09 0.14 -0.04 3.95 4.13 3hqiA1 SER 295 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 3hqiA1 ASN 296 H -0.06 0.20 -0.76 -0.55 8.53 7.37 3hqiA1 ASN 296 HA -0.04 0.21 0.96 -0.75 4.76 5.14 3hqiA1 ASN 296 HB2 -0.06 0.05 0.00 -0.04 2.88 2.83 3hqiA1 ASN 296 HB3 -0.05 -0.11 0.05 -0.04 2.79 2.65 3hqiA1 ASN 296 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 3hqiA1 ASN 296 HD22 -0.03 -0.10 -0.08 -0.04 7.74 7.49 3hqiA1 LEU 297 H -0.13 0.29 -0.11 -0.55 8.37 7.86 3hqiA1 LEU 297 HA -0.33 -0.15 0.35 -0.75 4.35 3.47 3hqiA1 LEU 297 HB2 -0.29 0.18 0.13 -0.04 1.64 1.62 3hqiA1 LEU 297 HB3 -1.17 -0.05 -0.05 -0.04 1.64 0.33 3hqiA1 LEU 297 HG -0.17 0.12 0.15 -0.04 1.64 1.71 3hqiA1 LEU 297 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.74 3hqiA1 LEU 297 HD23 -0.29 -0.04 0.01 -0.04 0.89 0.53 3hqiA1 SER 298 H -0.41 0.07 0.29 -0.55 8.46 7.86 3hqiA1 SER 298 HA 0.05 0.24 0.63 -0.75 4.49 4.65 3hqiA1 SER 298 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 3hqiA1 SER 298 HB3 -0.04 0.30 -0.03 -0.04 3.93 4.12 3hqiA1 VAL 299 H 0.12 0.26 0.17 -0.55 8.24 8.25 3hqiA1 VAL 299 HA 0.26 0.13 0.38 -0.75 4.13 4.15 3hqiA1 VAL 299 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 3hqiA1 VAL 299 HG13 0.08 0.03 0.07 -0.04 0.97 1.11 3hqiA1 VAL 299 HG23 -0.14 0.03 0.11 -0.04 0.95 0.90 3hqiA1 GLU 300 H 0.01 -0.00 -0.47 -0.55 8.60 7.60 3hqiA1 GLU 300 HA 0.02 0.21 0.66 -0.75 4.29 4.42 3hqiA1 GLU 300 HB2 -0.00 0.01 0.00 -0.04 2.09 2.06 3hqiA1 GLU 300 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 3hqiA1 GLU 300 HG2 0.02 0.07 -0.03 -0.04 2.34 2.37 3hqiA1 GLU 300 HG3 0.03 -0.16 -0.01 -0.04 2.34 2.16 3hqiA1 ASN 301 H -0.07 0.23 -0.03 -0.55 8.53 8.11 3hqiA1 ASN 301 HA -0.03 0.24 1.07 -0.75 4.76 5.29 3hqiA1 ASN 301 HB2 -0.05 -0.05 0.11 -0.04 2.88 2.84 3hqiA1 ASN 301 HB3 -0.04 0.06 -0.07 -0.04 2.79 2.70 3hqiA1 ASN 301 HD21 -0.09 0.44 -0.06 -0.04 7.03 7.27 3hqiA1 ASN 301 HD22 -0.05 -0.03 -0.04 -0.04 7.74 7.57 3hqiA1 ALA 302 H -0.11 0.46 0.09 -0.55 8.40 8.30 3hqiA1 ALA 302 HA -0.16 0.03 0.37 -0.75 4.34 3.83 3hqiA1 ALA 302 HB3 -0.09 0.07 0.03 -0.04 1.41 1.38 3hqiA1 ALA 303 H -0.00 0.15 -0.40 -0.55 8.40 7.60 3hqiA1 ALA 303 HA 0.01 0.11 0.45 -0.75 4.34 4.15 3hqiA1 ALA 303 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 3hqiA1 GLU 304 H -0.02 0.16 -0.15 -0.55 8.60 8.05 3hqiA1 GLU 304 HA -0.01 0.06 0.42 -0.75 4.29 4.01 3hqiA1 GLU 304 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 3hqiA1 GLU 304 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 3hqiA1 GLU 304 HG2 -0.01 -0.06 0.17 -0.04 2.34 2.40 3hqiA1 GLU 304 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 3hqiA1 ILE 305 H -0.03 0.63 -0.07 -0.55 8.25 8.22 3hqiA1 ILE 305 HA -0.01 -0.02 0.35 -0.75 4.18 3.74 3hqiA1 ILE 305 HB -0.07 0.09 0.04 -0.04 1.89 1.91 3hqiA1 ILE 305 HG12 -0.04 -0.07 -0.02 -0.04 1.49 1.32 3hqiA1 ILE 305 HG13 -0.05 0.00 -0.00 -0.04 1.21 1.12 3hqiA1 ILE 305 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.65 3hqiA1 ILE 305 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 3hqiA1 LEU 306 H -0.01 0.49 -0.28 -0.55 8.37 8.01 3hqiA1 LEU 306 HA -0.00 0.00 0.40 -0.75 4.35 4.00 3hqiA1 LEU 306 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 3hqiA1 LEU 306 HB3 0.00 0.11 0.14 -0.04 1.64 1.85 3hqiA1 LEU 306 HG 0.00 -0.02 -0.15 -0.04 1.64 1.44 3hqiA1 LEU 306 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 3hqiA1 LEU 306 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 3hqiA1 ILE 307 H -0.01 0.46 -0.26 -0.55 8.25 7.89 3hqiA1 ILE 307 HA -0.01 0.01 0.37 -0.75 4.18 3.79 3hqiA1 ILE 307 HB -0.01 0.26 0.19 -0.04 1.89 2.29 3hqiA1 ILE 307 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 3hqiA1 ILE 307 HG13 -0.00 0.28 0.16 -0.04 1.21 1.60 3hqiA1 ILE 307 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.76 3hqiA1 ILE 307 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 3hqiA1 LEU 308 H 0.00 0.35 -0.22 -0.55 8.37 7.97 3hqiA1 LEU 308 HA 0.04 0.02 0.42 -0.75 4.35 4.07 3hqiA1 LEU 308 HB2 0.02 0.06 0.13 -0.04 1.64 1.80 3hqiA1 LEU 308 HB3 0.04 0.04 -0.01 -0.04 1.64 1.67 3hqiA1 LEU 308 HG 0.14 -0.01 0.01 -0.04 1.64 1.74 3hqiA1 LEU 308 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 3hqiA1 LEU 308 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3hqiA1 ALA 309 H 0.01 0.65 -0.13 -0.55 8.40 8.38 3hqiA1 ALA 309 HA 0.03 -0.05 0.34 -0.75 4.34 3.90 3hqiA1 ALA 309 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 3hqiA1 ASP 310 H -0.01 0.62 -0.20 -0.55 8.40 8.26 3hqiA1 ASP 310 HA -0.02 -0.01 0.42 -0.75 4.63 4.26 3hqiA1 ASP 310 HB2 -0.03 0.12 0.18 -0.04 2.71 2.93 3hqiA1 ASP 310 HB3 -0.03 -0.03 -0.03 -0.04 2.70 2.57 3hqiA1 LEU 311 H -0.10 0.53 -0.05 -0.55 8.37 8.21 3hqiA1 LEU 311 HA -0.15 0.03 0.41 -0.75 4.35 3.89 3hqiA1 LEU 311 HB2 -0.40 0.06 0.13 -0.04 1.64 1.38 3hqiA1 LEU 311 HB3 -0.41 -0.04 0.04 -0.04 1.64 1.19 3hqiA1 LEU 311 HG -0.10 0.16 0.14 -0.04 1.64 1.79 3hqiA1 LEU 311 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 3hqiA1 LEU 311 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 3hqiA1 HIS 312 H -0.09 0.40 -0.32 -0.55 8.41 7.85 3hqiA1 HIS 312 HA -0.03 0.20 0.82 -0.75 4.63 4.87 3hqiA1 HIS 312 HB2 -0.03 0.01 -0.03 -0.04 3.26 3.18 3hqiA1 HIS 312 HB3 -0.03 -0.03 0.09 -0.04 3.20 3.18 3hqiA1 HIS 312 HD2 -0.02 0.09 0.00 -0.04 6.97 7.00 3hqiA1 HIS 312 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 3hqiA1 SER 313 H -0.02 0.40 -0.50 -0.55 8.46 7.79 3hqiA1 SER 313 HA -0.00 0.07 0.32 -0.75 4.49 4.12 3hqiA1 SER 313 HB2 -0.00 -0.11 0.18 -0.04 3.95 3.98 3hqiA1 SER 313 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 3hqiA1 ALA 314 H 0.02 0.64 -0.08 -0.55 8.40 8.43 3hqiA1 ALA 314 HA 0.00 0.13 0.70 -0.75 4.34 4.43 3hqiA1 ALA 314 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3hqiA1 ASP 315 H -0.00 0.41 -0.06 -0.55 8.40 8.20 3hqiA1 ASP 315 HA -0.00 0.07 0.27 -0.75 4.63 4.22 3hqiA1 ASP 315 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.72 3hqiA1 ASP 315 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 3hqiA1 GLN 316 H -0.00 0.12 -0.07 -0.55 8.47 7.97 3hqiA1 GLN 316 HA 0.00 0.10 0.42 -0.75 4.36 4.13 3hqiA1 GLN 316 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.11 3hqiA1 GLN 316 HB3 -0.00 0.08 0.00 -0.04 2.02 2.06 3hqiA1 GLN 316 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 3hqiA1 GLN 316 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.36 3hqiA1 GLN 316 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 3hqiA1 GLN 316 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3hqiA1 LEU 317 H -0.00 0.09 -0.28 -0.55 8.37 7.63 3hqiA1 LEU 317 HA -0.01 0.10 0.39 -0.75 4.35 4.07 3hqiA1 LEU 317 HB2 -0.01 -0.06 0.10 -0.04 1.64 1.62 3hqiA1 LEU 317 HB3 -0.00 0.10 0.08 -0.04 1.64 1.78 3hqiA1 LEU 317 HG -0.01 0.00 -0.24 -0.04 1.64 1.35 3hqiA1 LEU 317 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.83 3hqiA1 LEU 317 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 3hqiA1 LYS 318 H 0.00 0.51 -0.21 -0.55 8.42 8.16 3hqiA1 LYS 318 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 3hqiA1 LYS 318 HB2 0.00 0.03 -0.08 -0.04 1.87 1.78 3hqiA1 LYS 318 HB3 0.00 0.18 0.13 -0.04 1.79 2.06 3hqiA1 LYS 318 HG2 0.01 0.01 -0.17 -0.04 1.46 1.26 3hqiA1 LYS 318 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 3hqiA1 LYS 318 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 3hqiA1 LYS 318 HD3 -0.00 -0.01 -0.17 -0.04 1.68 1.46 3hqiA1 LYS 318 HE2 -0.00 -0.01 -0.19 -0.04 2.99 2.75 3hqiA1 LYS 318 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 3hqiA1 THR 319 H 0.01 0.48 -0.05 -0.55 8.28 8.17 3hqiA1 THR 319 HA 0.02 0.01 0.39 -0.75 4.39 4.06 3hqiA1 THR 319 HB 0.01 0.08 0.15 -0.04 4.32 4.52 3hqiA1 THR 319 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3hqiA1 GLN 320 H 0.02 0.42 -0.12 -0.55 8.47 8.24 3hqiA1 GLN 320 HA 0.05 0.08 0.36 -0.75 4.36 4.10 3hqiA1 GLN 320 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 3hqiA1 GLN 320 HB3 0.03 0.01 0.03 -0.04 2.02 2.04 3hqiA1 GLN 320 HG2 0.01 0.21 0.15 -0.04 2.40 2.72 3hqiA1 GLN 320 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.28 3hqiA1 GLN 320 HE21 0.01 0.07 -0.01 -0.04 6.97 6.99 3hqiA1 GLN 320 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 3hqiA1 ALA 321 H 0.02 0.53 -0.25 -0.55 8.40 8.15 3hqiA1 ALA 321 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 3hqiA1 ALA 321 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3hqiA1 VAL 322 H 0.04 0.71 0.01 -0.55 8.24 8.46 3hqiA1 VAL 322 HA 0.07 -0.04 0.39 -0.75 4.13 3.80 3hqiA1 VAL 322 HB 0.04 0.09 0.20 -0.04 2.12 2.41 3hqiA1 VAL 322 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 3hqiA1 VAL 322 HG23 0.02 0.07 0.06 -0.04 0.95 1.06 3hqiA1 ASP 323 H 0.07 0.73 -0.05 -0.55 8.40 8.60 3hqiA1 ASP 323 HA 0.07 -0.04 0.38 -0.75 4.63 4.28 3hqiA1 ASP 323 HB2 0.07 0.13 0.10 -0.04 2.71 2.97 3hqiA1 ASP 323 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 3hqiA1 PHE 324 H 0.24 0.57 -0.21 -0.55 8.34 8.39 3hqiA1 PHE 324 HA 0.18 0.01 0.36 -0.75 4.62 4.41 3hqiA1 PHE 324 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 3hqiA1 PHE 324 HB3 0.04 0.08 0.15 -0.04 3.06 3.29 3hqiA1 PHE 324 HD2 0.02 0.06 -0.31 -0.04 7.28 7.01 3hqiA1 PHE 324 HE2 -0.15 0.00 -0.31 -0.04 7.38 6.89 3hqiA1 PHE 324 HZ -0.31 -0.16 -0.12 -0.04 7.32 6.69 3hqiA1 ILE 325 H 0.27 0.65 -0.17 -0.55 8.25 8.45 3hqiA1 ILE 325 HA 0.25 -0.04 0.38 -0.75 4.18 4.02 3hqiA1 ILE 325 HB 0.11 0.19 0.20 -0.04 1.89 2.35 3hqiA1 ILE 325 HG12 0.14 -0.13 -0.09 -0.04 1.49 1.36 3hqiA1 ILE 325 HG13 0.19 0.18 0.02 -0.04 1.21 1.57 3hqiA1 ILE 325 HG23 0.08 -0.03 -0.13 -0.04 0.93 0.81 3hqiA1 ILE 325 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.67 3hqiA1 ASN 326 H 0.11 0.63 -0.03 -0.55 8.53 8.69 3hqiA1 ASN 326 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 3hqiA1 ASN 326 HB2 0.07 0.11 0.16 -0.04 2.88 3.18 3hqiA1 ASN 326 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.73 3hqiA1 ASN 326 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.86 3hqiA1 ASN 326 HD22 0.04 0.00 -0.08 -0.04 7.74 7.66 3hqiA1 TYR 327 H 0.15 0.83 -0.03 -0.55 8.29 8.69 3hqiA1 TYR 327 HA -0.09 -0.02 0.35 -0.75 4.56 4.04 3hqiA1 TYR 327 HB2 -0.08 0.02 0.11 -0.04 3.06 3.07 3hqiA1 TYR 327 HB3 -0.15 0.09 0.10 -0.04 2.98 2.98 3hqiA1 TYR 327 HD2 -0.50 0.02 -0.06 -0.04 7.15 6.56 3hqiA1 TYR 327 HE2 -0.24 -0.07 -0.01 -0.04 6.85 6.49 3hqiA1 HIS 328 H 0.09 0.38 -0.60 -0.55 8.41 7.74 3hqiA1 HIS 328 HA -0.23 0.12 0.87 -0.75 4.63 4.64 3hqiA1 HIS 328 HB2 -0.08 0.13 0.10 -0.04 3.26 3.38 3hqiA1 HIS 328 HB3 -0.05 -0.11 0.19 -0.04 3.20 3.20 3hqiA1 HIS 328 HD2 -0.80 0.27 -0.00 -0.04 6.97 6.40 3hqiA1 HIS 328 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 3hqiA1 ALA 329 H -0.02 0.59 -0.30 -0.55 8.40 8.12 3hqiA1 ALA 329 HA 0.03 0.00 0.22 -0.75 4.34 3.84 3hqiA1 ALA 329 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47