============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 27 0.840 63.894 44.962 27.203 -99.200 -91.000 TRP 56 1.040 60.597 25.391 12.206 -99.200 -91.000 TRP6 56 1.020 61.614 26.718 10.538 -99.200 -91.000 TYR 68 0.840 42.987 36.852 12.594 -99.200 -91.000 PHE 91 1.000 53.448 46.191 29.164 -99.200 -91.000 HIS 108 0.900 42.909 44.160 12.685 -99.200 -91.000 PHE 160 1.000 59.968 45.076 -9.528 -99.200 -91.000 HIS 168 0.900 58.002 27.060 -5.032 -99.200 -91.000 TYR 177 0.840 67.651 12.677 -2.204 -99.200 -91.000 PHE 181 1.000 57.197 20.134 1.832 -99.200 -91.000 PHE 191 1.000 73.217 24.404 8.282 -99.200 -91.000 HIS 194 0.900 72.745 22.762 3.970 -99.200 -91.000 TYR 217 0.840 64.309 48.811 -11.395 -99.200 -91.000 TYR 224 0.840 73.549 44.202 0.261 -99.200 -91.000 TYR 231 0.840 69.830 29.485 8.244 -99.200 -91.000 PHE 235 1.000 70.315 30.450 -2.318 -99.200 -91.000 PHE 239 1.000 70.253 34.065 -6.430 -99.200 -91.000 PHE 242 1.000 72.994 28.272 -11.885 -99.200 -91.000 HIS 252 0.900 72.690 32.097 12.308 -99.200 -91.000 PHE 264 1.000 60.994 49.794 10.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1qA1 ASN -1 HA -0.00 -0.01 0.22 -0.75 4.76 4.21 3h1qA1 ALA 0 H 0.02 0.14 0.04 -0.55 8.40 8.05 3h1qA1 ALA 0 HA 0.02 0.02 0.27 -0.75 4.34 3.90 3h1qA1 ALA 0 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 3h1qA1 GLU 2 HA -0.00 -0.10 0.33 -0.75 4.29 3.76 3h1qA1 LEU 3 H -0.00 0.67 -0.17 -0.55 8.37 8.32 3h1qA1 LEU 3 HA -0.01 0.01 0.33 -0.75 4.35 3.93 3h1qA1 LEU 3 HB2 -0.01 0.18 0.01 -0.04 1.64 1.78 3h1qA1 LEU 3 HB3 0.00 0.01 0.04 -0.04 1.64 1.64 3h1qA1 LEU 3 HG -0.00 -0.15 -0.28 -0.04 1.64 1.17 3h1qA1 LEU 3 HD13 -0.03 0.09 -0.13 -0.04 0.93 0.82 3h1qA1 LEU 3 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3h1qA1 GLU 4 H 0.01 0.72 0.14 -0.55 8.60 8.92 3h1qA1 GLU 4 HA 0.02 -0.11 0.41 -0.75 4.29 3.85 3h1qA1 GLU 4 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3h1qA1 GLU 4 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 3h1qA1 GLU 4 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 3h1qA1 GLU 4 HG3 -0.00 -0.13 0.08 -0.04 2.34 2.25 3h1qA1 GLN 5 H 0.01 0.29 -0.11 -0.55 8.47 8.11 3h1qA1 GLN 5 HA 0.02 -0.01 0.46 -0.75 4.36 4.08 3h1qA1 GLN 5 HB2 0.00 0.17 0.15 -0.04 2.15 2.44 3h1qA1 GLN 5 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 3h1qA1 GLN 5 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 3h1qA1 GLN 5 HG3 0.01 0.00 0.01 -0.04 2.39 2.36 3h1qA1 GLN 5 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.91 3h1qA1 GLN 5 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 3h1qA1 LYS 6 H 0.00 0.71 -0.03 -0.55 8.42 8.55 3h1qA1 LYS 6 HA -0.01 0.02 0.49 -0.75 4.32 4.07 3h1qA1 LYS 6 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 3h1qA1 LYS 6 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 3h1qA1 LYS 6 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 3h1qA1 LYS 6 HG3 -0.01 0.09 -0.13 -0.04 1.46 1.37 3h1qA1 LYS 6 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.68 3h1qA1 LYS 6 HD3 -0.02 -0.09 0.08 -0.04 1.68 1.60 3h1qA1 LYS 6 HE2 -0.02 0.06 -0.28 -0.04 2.99 2.71 3h1qA1 LYS 6 HE3 -0.01 -0.08 -0.09 -0.04 2.99 2.77 3h1qA1 LEU 7 H 0.02 0.59 -0.15 -0.55 8.37 8.28 3h1qA1 LEU 7 HA 0.01 0.01 0.43 -0.75 4.35 4.05 3h1qA1 LEU 7 HB2 0.06 0.24 0.16 -0.04 1.64 2.05 3h1qA1 LEU 7 HB3 0.18 -0.09 -0.14 -0.04 1.64 1.55 3h1qA1 LEU 7 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 3h1qA1 LEU 7 HD13 -0.01 0.04 -0.13 -0.04 0.93 0.78 3h1qA1 LEU 7 HD23 0.01 -0.09 -0.19 -0.04 0.89 0.59 3h1qA1 ASN 8 H 0.07 0.53 -0.13 -0.55 8.53 8.46 3h1qA1 ASN 8 HA 0.22 0.02 0.53 -0.75 4.76 4.78 3h1qA1 ASN 8 HB2 0.05 0.12 0.19 -0.04 2.88 3.20 3h1qA1 ASN 8 HB3 0.06 -0.03 -0.00 -0.04 2.79 2.78 3h1qA1 ASN 8 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 3h1qA1 ASN 8 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 3h1qA1 LEU 9 H 0.01 0.55 -0.19 -0.55 8.37 8.20 3h1qA1 LEU 9 HA -0.01 0.02 0.35 -0.75 4.35 3.95 3h1qA1 LEU 9 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 3h1qA1 LEU 9 HB3 -0.02 0.14 0.22 -0.04 1.64 1.95 3h1qA1 LEU 9 HG -0.03 -0.04 -0.23 -0.04 1.64 1.29 3h1qA1 LEU 9 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3h1qA1 LEU 9 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3h1qA1 LEU 10 H -0.04 0.69 -0.01 -0.55 8.37 8.47 3h1qA1 LEU 10 HA -0.06 -0.01 0.19 -0.75 4.35 3.71 3h1qA1 LEU 10 HB2 -0.05 0.15 0.13 -0.04 1.64 1.83 3h1qA1 LEU 10 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 3h1qA1 LEU 10 HG -0.08 -0.05 -0.13 -0.04 1.64 1.33 3h1qA1 LEU 10 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 3h1qA1 LEU 10 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 3h1qA1 ASN 11 H -0.13 0.45 -0.59 -0.55 8.53 7.71 3h1qA1 ASN 11 HA -0.19 -0.04 0.36 -0.75 4.76 4.14 3h1qA1 ASN 11 HB2 -0.93 0.02 0.09 -0.04 2.88 2.02 3h1qA1 ASN 11 HB3 -0.30 0.18 0.10 -0.04 2.79 2.74 3h1qA1 ASN 11 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.86 3h1qA1 ASN 11 HD22 -0.04 0.07 -0.12 -0.04 7.74 7.61 3h1qA1 ASP 12 H -0.07 0.51 -0.13 -0.55 8.40 8.17 3h1qA1 ASP 12 HA -0.04 -0.04 0.64 -0.75 4.63 4.44 3h1qA1 ASP 12 HB2 -0.03 0.17 0.18 -0.04 2.71 2.99 3h1qA1 ASP 12 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.53 3h1qA1 LEU 13 H -0.05 0.59 -0.09 -0.55 8.37 8.27 3h1qA1 LEU 13 HA -0.05 0.06 0.28 -0.75 4.35 3.89 3h1qA1 LEU 13 HB2 -0.07 -0.04 -0.02 -0.04 1.64 1.48 3h1qA1 LEU 13 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 3h1qA1 LEU 13 HG -0.05 0.08 -0.29 -0.04 1.64 1.35 3h1qA1 LEU 13 HD13 -0.06 0.02 -0.52 -0.04 0.93 0.32 3h1qA1 LEU 13 HD23 -0.04 -0.01 -0.32 -0.04 0.89 0.47 3h1qA1 ILE 14 H -0.07 0.46 -0.31 -0.55 8.25 7.78 3h1qA1 ILE 14 HA -0.07 0.29 0.41 -0.75 4.18 4.05 3h1qA1 ILE 14 HB -0.09 0.10 0.14 -0.04 1.89 2.00 3h1qA1 ILE 14 HG12 -0.10 -0.14 -0.42 -0.04 1.49 0.80 3h1qA1 ILE 14 HG13 -0.08 -0.03 -0.13 -0.04 1.21 0.92 3h1qA1 ILE 14 HG23 -0.10 -0.04 -0.19 -0.04 0.93 0.56 3h1qA1 ILE 14 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.63 3h1qA1 VAL 15 H -0.06 0.64 0.10 -0.55 8.24 8.37 3h1qA1 VAL 15 HA -0.03 -0.01 0.35 -0.75 4.13 3.69 3h1qA1 VAL 15 HB -0.03 0.03 0.16 -0.04 2.12 2.25 3h1qA1 VAL 15 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.85 3h1qA1 VAL 15 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 3h1qA1 ARG 16 H -0.03 0.71 0.00 -0.55 8.46 8.59 3h1qA1 ARG 16 HA -0.01 0.07 0.68 -0.75 4.34 4.32 3h1qA1 ARG 16 HB2 -0.02 0.04 -0.07 -0.04 1.90 1.81 3h1qA1 ARG 16 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 3h1qA1 ARG 16 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.67 3h1qA1 ARG 16 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 3h1qA1 ARG 16 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3h1qA1 ARG 16 HD3 -0.01 0.07 -0.11 -0.04 3.22 3.13 3h1qA1 GLU 17 H -0.03 0.28 -0.66 -0.55 8.60 7.64 3h1qA1 GLU 17 HA -0.04 0.24 0.47 -0.75 4.29 4.20 3h1qA1 GLU 17 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.01 3h1qA1 GLU 17 HB3 -0.03 -0.07 0.16 -0.04 1.99 2.01 3h1qA1 GLU 17 HG2 -0.04 0.05 0.14 -0.04 2.34 2.45 3h1qA1 GLU 17 HG3 -0.03 0.10 -0.06 -0.04 2.34 2.31 3h1qA1 ILE 18 H -0.04 0.32 0.09 -0.55 8.25 8.07 3h1qA1 ILE 18 HA -0.03 0.17 0.59 -0.75 4.18 4.16 3h1qA1 ILE 18 HB -0.02 -0.05 0.15 -0.04 1.89 1.93 3h1qA1 ILE 18 HG12 -0.03 -0.06 -0.31 -0.04 1.49 1.05 3h1qA1 ILE 18 HG13 -0.03 0.11 -0.24 -0.04 1.21 1.01 3h1qA1 ILE 18 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 3h1qA1 ILE 18 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 3h1qA1 VAL 19 H -0.03 0.17 0.14 -0.55 8.24 7.96 3h1qA1 VAL 19 HA -0.06 0.24 1.01 -0.75 4.13 4.57 3h1qA1 VAL 19 HB -0.07 0.01 0.03 -0.04 2.12 2.04 3h1qA1 VAL 19 HG13 -0.06 -0.03 -0.30 -0.04 0.97 0.54 3h1qA1 VAL 19 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.78 3h1qA1 ASN 20 H -0.07 0.65 0.28 -0.55 8.53 8.84 3h1qA1 ASN 20 HA -0.02 0.14 0.76 -0.75 4.76 4.89 3h1qA1 ASN 20 HB2 -0.04 -0.03 0.00 -0.04 2.88 2.78 3h1qA1 ASN 20 HB3 -0.05 -0.02 0.41 -0.04 2.79 3.09 3h1qA1 ASN 20 HD21 -0.01 -0.12 -0.04 -0.04 7.03 6.82 3h1qA1 ASN 20 HD22 -0.02 0.38 0.07 -0.04 7.74 8.12 3h1qA1 PRO 21 HA 0.03 0.08 0.12 -0.51 4.44 4.16 3h1qA1 PRO 21 HB2 0.02 -0.01 0.19 -0.04 2.28 2.44 3h1qA1 PRO 21 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3h1qA1 PRO 21 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 3h1qA1 PRO 21 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 3h1qA1 PRO 21 HD2 -0.00 0.05 0.10 -0.04 3.68 3.78 3h1qA1 PRO 21 HD3 -0.01 0.32 0.23 -0.04 3.65 4.15 3h1qA1 LEU 22 H 0.04 0.81 0.52 -0.55 8.37 9.19 3h1qA1 LEU 22 HA 0.06 0.11 0.81 -0.75 4.35 4.57 3h1qA1 LEU 22 HB2 0.11 -0.02 0.07 -0.04 1.64 1.76 3h1qA1 LEU 22 HB3 0.09 0.02 0.08 -0.04 1.64 1.78 3h1qA1 LEU 22 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 3h1qA1 LEU 22 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 3h1qA1 LEU 22 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 3h1qA1 PRO 23 HA 0.02 0.05 0.46 -0.51 4.44 4.47 3h1qA1 PRO 23 HB2 -0.03 0.15 0.03 -0.04 2.28 2.40 3h1qA1 PRO 23 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 3h1qA1 PRO 23 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3h1qA1 PRO 23 HG3 0.01 -0.02 0.10 -0.04 2.03 2.09 3h1qA1 PRO 23 HD2 0.04 0.02 0.25 -0.04 3.68 3.95 3h1qA1 PRO 23 HD3 0.03 0.15 0.22 -0.04 3.65 4.02 3h1qA1 PRO 24 HA -0.99 0.08 0.22 -0.51 4.44 3.25 3h1qA1 PRO 24 HB2 -0.25 0.02 -0.01 -0.04 2.28 1.99 3h1qA1 PRO 24 HB3 -0.59 -0.05 0.12 -0.04 2.02 1.46 3h1qA1 PRO 24 HG2 -0.17 0.00 0.06 -0.04 2.03 1.89 3h1qA1 PRO 24 HG3 -0.48 0.04 0.06 -0.04 2.03 1.61 3h1qA1 PRO 24 HD2 -0.10 0.06 0.19 -0.04 3.68 3.78 3h1qA1 PRO 24 HD3 -0.05 0.19 0.22 -0.04 3.65 3.97 3h1qA1 PRO 25 HA -0.26 -0.01 0.39 -0.51 4.44 4.04 3h1qA1 PRO 25 HB2 -0.02 0.13 -0.00 -0.04 2.28 2.34 3h1qA1 PRO 25 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 3h1qA1 PRO 25 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 3h1qA1 PRO 25 HG3 -0.03 0.01 0.08 -0.04 2.03 2.06 3h1qA1 PRO 25 HD2 -0.05 0.10 0.26 -0.04 3.68 3.95 3h1qA1 PRO 25 HD3 -0.06 0.06 0.27 -0.04 3.65 3.88 3h1qA1 TYR 26 H 0.01 0.13 0.19 -0.55 8.29 8.07 3h1qA1 TYR 26 HA 0.01 0.32 0.86 -0.75 4.56 5.00 3h1qA1 TYR 26 HB2 0.02 -0.07 0.03 -0.04 3.06 2.99 3h1qA1 TYR 26 HB3 0.00 0.03 -0.04 -0.04 2.98 2.94 3h1qA1 TYR 26 HD2 0.01 0.07 -0.19 -0.04 7.15 6.99 3h1qA1 TYR 26 HE2 0.00 0.03 -0.26 -0.04 6.85 6.59 3h1qA1 LYS 27 H 0.12 0.76 0.37 -0.55 8.42 9.12 3h1qA1 LYS 27 HA 0.07 0.14 0.94 -0.75 4.32 4.72 3h1qA1 LYS 27 HB2 0.03 0.00 0.03 -0.04 1.87 1.90 3h1qA1 LYS 27 HB3 0.03 0.14 -0.02 -0.04 1.79 1.90 3h1qA1 LYS 27 HG2 0.06 0.07 -0.22 -0.04 1.46 1.33 3h1qA1 LYS 27 HG3 0.05 0.01 -0.31 -0.04 1.46 1.17 3h1qA1 LYS 27 HD2 0.02 0.17 -0.22 -0.04 1.69 1.62 3h1qA1 LYS 27 HD3 0.05 -0.08 -0.31 -0.04 1.68 1.30 3h1qA1 LYS 27 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 3h1qA1 LYS 27 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 3h1qA1 VAL 28 H 0.04 0.18 0.26 -0.55 8.24 8.18 3h1qA1 VAL 28 HA -0.01 0.44 1.25 -0.75 4.13 5.05 3h1qA1 VAL 28 HB 0.02 0.16 0.26 -0.04 2.12 2.53 3h1qA1 VAL 28 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3h1qA1 VAL 28 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.75 3h1qA1 GLY 29 H -0.03 0.57 0.39 -0.55 8.43 8.82 3h1qA1 GLY 29 HA2 0.01 0.13 0.91 -0.51 4.01 4.55 3h1qA1 GLY 29 HA3 -0.02 -0.03 0.20 -0.51 4.01 3.65 3h1qA1 VAL 30 H -0.00 0.75 0.35 -0.55 8.24 8.78 3h1qA1 VAL 30 HA -0.03 0.33 1.15 -0.75 4.13 4.83 3h1qA1 VAL 30 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 3h1qA1 VAL 30 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.74 3h1qA1 VAL 30 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 3h1qA1 ASP 31 H -0.04 0.78 0.31 -0.55 8.40 8.90 3h1qA1 ASP 31 HA -0.01 0.04 1.00 -0.75 4.63 4.91 3h1qA1 ASP 31 HB2 -0.03 -0.00 -0.01 -0.04 2.71 2.63 3h1qA1 ASP 31 HB3 -0.04 -0.02 0.22 -0.04 2.70 2.81 3h1qA1 LEU 32 H -0.00 0.15 0.19 -0.55 8.37 8.16 3h1qA1 LEU 32 HA -0.01 0.14 0.81 -0.75 4.35 4.53 3h1qA1 LEU 32 HB2 0.01 0.09 0.17 -0.04 1.64 1.86 3h1qA1 LEU 32 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 3h1qA1 LEU 32 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 3h1qA1 LEU 32 HD13 0.00 0.03 0.04 -0.04 0.93 0.95 3h1qA1 LEU 32 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.75 3h1qA1 GLY 33 H 0.01 0.22 0.21 -0.55 8.43 8.32 3h1qA1 GLY 33 HA2 0.03 0.09 0.81 -0.51 4.01 4.42 3h1qA1 GLY 33 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 3h1qA1 THR 34 H 0.05 0.09 0.26 -0.55 8.28 8.12 3h1qA1 THR 34 HA 0.04 0.36 0.60 -0.75 4.39 4.64 3h1qA1 THR 34 HB 0.06 -0.19 0.16 -0.04 4.32 4.30 3h1qA1 THR 34 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 3h1qA1 ALA 35 H 0.11 -0.07 0.02 -0.55 8.40 7.91 3h1qA1 ALA 35 HA 0.16 0.29 0.93 -0.75 4.34 4.96 3h1qA1 ALA 35 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.56 3h1qA1 ASP 36 H 0.10 -0.08 0.02 -0.55 8.40 7.89 3h1qA1 ASP 36 HA 0.05 0.12 0.89 -0.75 4.63 4.93 3h1qA1 ASP 36 HB2 -0.39 0.15 -0.09 -0.04 2.71 2.34 3h1qA1 ASP 36 HB3 -0.33 0.06 -0.16 -0.04 2.70 2.23 3h1qA1 ILE 37 H -0.12 0.74 0.38 -0.55 8.25 8.70 3h1qA1 ILE 37 HA -0.06 0.33 1.03 -0.75 4.18 4.73 3h1qA1 ILE 37 HB -0.07 -0.03 0.11 -0.04 1.89 1.87 3h1qA1 ILE 37 HG12 -0.03 -0.04 0.08 -0.04 1.49 1.47 3h1qA1 ILE 37 HG13 -0.02 -0.02 -0.25 -0.04 1.21 0.89 3h1qA1 ILE 37 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 3h1qA1 ILE 37 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3h1qA1 VAL 38 H -0.07 0.46 0.32 -0.55 8.24 8.39 3h1qA1 VAL 38 HA -0.13 0.35 1.17 -0.75 4.13 4.77 3h1qA1 VAL 38 HB -0.08 -0.11 0.08 -0.04 2.12 1.97 3h1qA1 VAL 38 HG13 -0.09 0.03 -0.16 -0.04 0.97 0.70 3h1qA1 VAL 38 HG23 -0.15 -0.01 -0.24 -0.04 0.95 0.51 3h1qA1 LEU 39 H -0.09 0.71 0.39 -0.55 8.37 8.83 3h1qA1 LEU 39 HA -0.06 0.28 1.07 -0.75 4.35 4.88 3h1qA1 LEU 39 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.50 3h1qA1 LEU 39 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 3h1qA1 LEU 39 HG -0.06 0.05 -0.46 -0.04 1.64 1.12 3h1qA1 LEU 39 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 3h1qA1 LEU 39 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.48 3h1qA1 VAL 40 H -0.05 0.53 0.34 -0.55 8.24 8.51 3h1qA1 VAL 40 HA -0.08 0.24 1.05 -0.75 4.13 4.59 3h1qA1 VAL 40 HB -0.06 -0.03 -0.01 -0.04 2.12 1.98 3h1qA1 VAL 40 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 3h1qA1 VAL 40 HG23 -0.07 -0.04 -0.34 -0.04 0.95 0.46 3h1qA1 VAL 41 H -0.09 0.77 0.42 -0.55 8.24 8.79 3h1qA1 VAL 41 HA -0.06 0.45 1.19 -0.75 4.13 4.96 3h1qA1 VAL 41 HB -0.20 -0.13 0.08 -0.04 2.12 1.83 3h1qA1 VAL 41 HG13 -0.32 0.01 -0.14 -0.04 0.97 0.49 3h1qA1 VAL 41 HG23 -0.10 -0.01 -0.23 -0.04 0.95 0.57 3h1qA1 THR 42 H -0.03 0.59 0.39 -0.55 8.28 8.68 3h1qA1 THR 42 HA -0.06 0.08 0.91 -0.75 4.39 4.57 3h1qA1 THR 42 HB -0.02 -0.03 -0.47 -0.04 4.32 3.76 3h1qA1 THR 42 HG23 -0.05 -0.00 -0.41 -0.04 1.22 0.72 3h1qA1 ASP 43 H 0.03 0.50 0.14 -0.55 8.40 8.52 3h1qA1 ASP 43 HA 0.22 0.28 0.71 -0.75 4.63 5.09 3h1qA1 ASP 43 HB2 0.08 0.02 0.18 -0.04 2.71 2.95 3h1qA1 ASP 43 HB3 0.10 0.10 0.10 -0.04 2.70 2.96 3h1qA1 GLN 44 H 0.05 0.24 0.14 -0.55 8.47 8.35 3h1qA1 GLN 44 HA 0.04 0.16 0.22 -0.75 4.36 4.02 3h1qA1 GLN 44 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 3h1qA1 GLN 44 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 3h1qA1 GLN 44 HG2 0.02 0.17 0.03 -0.04 2.40 2.57 3h1qA1 GLN 44 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 3h1qA1 GLN 44 HE21 0.03 0.05 -0.06 -0.04 6.97 6.96 3h1qA1 GLN 44 HE22 0.02 -0.03 0.03 -0.04 7.69 7.68 3h1qA1 GLU 45 H 0.02 -0.00 -0.38 -0.55 8.60 7.69 3h1qA1 GLU 45 HA 0.00 0.23 0.73 -0.75 4.29 4.50 3h1qA1 GLU 45 HB2 0.01 -0.05 -0.00 -0.04 2.09 2.01 3h1qA1 GLU 45 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 3h1qA1 GLU 45 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 3h1qA1 GLU 45 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 3h1qA1 GLY 46 H 0.01 0.52 -0.45 -0.55 8.43 7.96 3h1qA1 GLY 46 HA2 -0.02 0.07 0.10 -0.51 4.01 3.65 3h1qA1 GLY 46 HA3 -0.03 0.10 0.11 -0.51 4.01 3.68 3h1qA1 ILE 47 H 0.00 -0.08 -0.50 -0.55 8.25 7.12 3h1qA1 ILE 47 HA -0.02 0.19 0.74 -0.75 4.18 4.34 3h1qA1 ILE 47 HB 0.00 -0.11 0.04 -0.04 1.89 1.78 3h1qA1 ILE 47 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 3h1qA1 ILE 47 HG13 0.00 -0.03 -0.13 -0.04 1.21 1.01 3h1qA1 ILE 47 HG23 -0.01 0.05 -0.06 -0.04 0.93 0.87 3h1qA1 ILE 47 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 3h1qA1 PRO 48 HA -0.06 0.14 0.56 -0.51 4.44 4.57 3h1qA1 PRO 48 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 3h1qA1 PRO 48 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 3h1qA1 PRO 48 HG2 -0.03 0.13 0.19 -0.04 2.03 2.27 3h1qA1 PRO 48 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 3h1qA1 PRO 48 HD2 -0.02 0.02 0.26 -0.04 3.68 3.90 3h1qA1 PRO 48 HD3 -0.03 0.39 0.35 -0.04 3.65 4.32 3h1qA1 VAL 49 H -0.11 0.71 0.47 -0.55 8.24 8.77 3h1qA1 VAL 49 HA -0.10 0.15 0.91 -0.75 4.13 4.34 3h1qA1 VAL 49 HB -0.31 -0.04 -0.20 -0.04 2.12 1.53 3h1qA1 VAL 49 HG13 -0.48 0.03 -0.12 -0.04 0.97 0.35 3h1qA1 VAL 49 HG23 -0.11 0.03 -0.12 -0.04 0.95 0.71 3h1qA1 ALA 50 H -0.13 0.36 0.37 -0.55 8.40 8.45 3h1qA1 ALA 50 HA -0.09 0.22 0.66 -0.75 4.34 4.37 3h1qA1 ALA 50 HB3 -0.13 0.02 -0.14 -0.04 1.41 1.12 3h1qA1 GLY 51 H -0.08 0.40 0.11 -0.55 8.43 8.32 3h1qA1 GLY 51 HA2 -0.08 0.14 0.52 -0.51 4.01 4.08 3h1qA1 GLY 51 HA3 -0.08 0.01 0.49 -0.51 4.01 3.91 3h1qA1 ALA 52 H -0.09 0.57 0.40 -0.55 8.40 8.73 3h1qA1 ALA 52 HA -0.09 0.23 0.76 -0.75 4.34 4.49 3h1qA1 ALA 52 HB3 -0.08 0.00 0.01 -0.04 1.41 1.30 3h1qA1 LEU 53 H -0.14 0.31 0.18 -0.55 8.37 8.17 3h1qA1 LEU 53 HA -0.20 0.30 1.06 -0.75 4.35 4.76 3h1qA1 LEU 53 HB2 -0.23 0.01 -0.18 -0.04 1.64 1.20 3h1qA1 LEU 53 HB3 -0.29 0.02 0.03 -0.04 1.64 1.35 3h1qA1 LEU 53 HG -0.51 0.07 -0.12 -0.04 1.64 1.04 3h1qA1 LEU 53 HD13 -0.42 -0.02 -0.13 -0.04 0.93 0.32 3h1qA1 LEU 53 HD23 -1.29 -0.02 -0.43 -0.04 0.89 -0.89 3h1qA1 LYS 54 H -0.20 0.54 0.32 -0.55 8.42 8.52 3h1qA1 LYS 54 HA -0.20 0.23 1.01 -0.75 4.32 4.61 3h1qA1 LYS 54 HB2 -0.07 0.03 -0.05 -0.04 1.87 1.74 3h1qA1 LYS 54 HB3 -0.06 -0.10 0.01 -0.04 1.79 1.61 3h1qA1 LYS 54 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.33 3h1qA1 LYS 54 HG3 0.04 0.13 -0.04 -0.04 1.46 1.54 3h1qA1 LYS 54 HD2 -0.01 0.06 0.13 -0.04 1.69 1.82 3h1qA1 LYS 54 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 3h1qA1 LYS 54 HE2 0.07 0.01 0.05 -0.04 2.99 3.08 3h1qA1 LYS 54 HE3 0.04 0.02 0.04 -0.04 2.99 3.04 3h1qA1 TRP 55 H 0.00 0.20 0.13 -0.55 7.97 7.76 3h1qA1 TRP 55 HA 0.01 0.13 0.85 -0.75 4.62 4.85 3h1qA1 TRP 55 HB2 0.00 -0.02 0.20 -0.04 3.23 3.37 3h1qA1 TRP 55 HB3 0.01 0.02 0.06 -0.04 3.23 3.28 3h1qA1 TRP 55 HD1 -0.00 0.01 0.05 -0.04 7.22 7.24 3h1qA1 TRP 55 HE1 -0.01 0.05 -0.02 -0.04 10.20 10.17 3h1qA1 TRP 55 HE3 0.01 0.39 0.02 -0.04 7.59 7.97 3h1qA1 TRP 55 HZ2 -0.01 0.05 -0.06 -0.04 7.44 7.38 3h1qA1 TRP 55 HZ3 0.02 -0.15 -0.15 -0.04 7.13 6.81 3h1qA1 TRP 55 HH2 0.04 -0.02 -0.07 -0.04 7.19 7.10 3h1qA1 ALA 56 H 0.23 0.42 -0.08 -0.55 8.40 8.42 3h1qA1 ALA 56 HA 0.11 0.04 0.59 -0.75 4.34 4.32 3h1qA1 ALA 56 HB3 0.04 0.02 -0.33 -0.04 1.41 1.11 3h1qA1 SER 57 H 0.06 0.18 -0.01 -0.55 8.46 8.15 3h1qA1 SER 57 HA 0.05 0.35 0.59 -0.75 4.49 4.72 3h1qA1 SER 57 HB2 0.01 -0.03 0.14 -0.04 3.95 4.04 3h1qA1 SER 57 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 3h1qA1 VAL 58 H 0.03 0.46 -0.12 -0.55 8.24 8.06 3h1qA1 VAL 58 HA 0.03 0.16 0.76 -0.75 4.13 4.32 3h1qA1 VAL 58 HB 0.02 -0.11 -0.06 -0.04 2.12 1.93 3h1qA1 VAL 58 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 3h1qA1 VAL 58 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 3h1qA1 VAL 59 H 0.03 0.30 -0.09 -0.55 8.24 7.93 3h1qA1 VAL 59 HA 0.03 0.28 0.30 -0.75 4.13 3.99 3h1qA1 VAL 59 HB 0.03 -0.12 -0.21 -0.04 2.12 1.78 3h1qA1 VAL 59 HG13 0.03 -0.04 -0.33 -0.04 0.97 0.60 3h1qA1 VAL 59 HG23 0.03 0.03 -0.29 -0.04 0.95 0.67 3h1qA1 LYS 60 H 0.02 0.53 -0.08 -0.55 8.42 8.33 3h1qA1 LYS 60 HA 0.01 0.11 0.72 -0.75 4.32 4.41 3h1qA1 LYS 60 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 3h1qA1 LYS 60 HB3 0.00 0.04 0.04 -0.04 1.79 1.84 3h1qA1 LYS 60 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 3h1qA1 LYS 60 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 3h1qA1 LYS 60 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 3h1qA1 LYS 60 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 3h1qA1 LYS 60 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3h1qA1 LYS 60 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3h1qA1 ASP 61 H 0.02 0.16 -0.02 -0.55 8.40 8.02 3h1qA1 ASP 61 HA 0.03 0.08 0.25 -0.75 4.63 4.23 3h1qA1 ASP 61 HB2 0.02 0.26 0.34 -0.04 2.71 3.28 3h1qA1 ASP 61 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 3h1qA1 GLY 62 H 0.03 -0.06 -0.44 -0.55 8.43 7.42 3h1qA1 GLY 62 HA2 0.03 -0.03 0.21 -0.51 4.01 3.71 3h1qA1 GLY 62 HA3 0.03 0.57 0.68 -0.51 4.01 4.78 3h1qA1 LEU 63 H 0.02 0.26 -0.71 -0.55 8.37 7.39 3h1qA1 LEU 63 HA 0.03 0.08 0.63 -0.75 4.35 4.34 3h1qA1 VAL 64 H 0.05 0.18 0.08 -0.55 8.24 8.00 3h1qA1 VAL 64 HA 0.06 0.39 0.70 -0.75 4.13 4.52 3h1qA1 VAL 64 HB 0.16 -0.04 0.18 -0.04 2.12 2.37 3h1qA1 VAL 64 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.97 3h1qA1 VAL 64 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 3h1qA1 VAL 65 H 0.04 0.33 0.10 -0.55 8.24 8.15 3h1qA1 VAL 65 HA 0.03 0.09 0.23 -0.75 4.13 3.73 3h1qA1 VAL 65 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 3h1qA1 VAL 65 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 3h1qA1 VAL 65 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 3h1qA1 ASP 66 H 0.06 0.18 -0.38 -0.55 8.40 7.71 3h1qA1 ASP 66 HA 0.06 0.20 0.63 -0.75 4.63 4.76 3h1qA1 ASP 66 HB2 0.03 0.16 -0.08 -0.04 2.71 2.78 3h1qA1 ASP 66 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 3h1qA1 TYR 67 H 0.18 0.37 -0.16 -0.55 8.29 8.13 3h1qA1 TYR 67 HA 0.01 0.05 0.39 -0.75 4.56 4.26 3h1qA1 TYR 67 HB2 0.01 0.12 0.12 -0.04 3.06 3.26 3h1qA1 TYR 67 HB3 0.00 -0.01 0.08 -0.04 2.98 3.02 3h1qA1 TYR 67 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.94 3h1qA1 TYR 67 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 3h1qA1 ILE 68 H 0.18 0.10 -0.22 -0.55 8.25 7.76 3h1qA1 ILE 68 HA 0.02 0.14 0.55 -0.75 4.18 4.13 3h1qA1 ILE 68 HB 0.07 -0.06 0.07 -0.04 1.89 1.93 3h1qA1 ILE 68 HG12 0.14 -0.01 0.01 -0.04 1.49 1.58 3h1qA1 ILE 68 HG13 0.08 0.06 0.00 -0.04 1.21 1.32 3h1qA1 ILE 68 HG23 0.03 0.03 -0.14 -0.04 0.93 0.80 3h1qA1 ILE 68 HD13 0.30 -0.00 -0.10 -0.04 0.88 1.04 3h1qA1 GLY 69 H 0.03 0.05 -0.12 -0.55 8.43 7.84 3h1qA1 GLY 69 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 3h1qA1 GLY 69 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 3h1qA1 ALA 70 H -0.04 0.55 -0.28 -0.55 8.40 8.08 3h1qA1 ALA 70 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 3h1qA1 ALA 70 HB3 -0.14 0.07 0.07 -0.04 1.41 1.37 3h1qA1 ILE 71 H -0.18 0.42 -0.07 -0.55 8.25 7.87 3h1qA1 ILE 71 HA -0.11 0.01 0.22 -0.75 4.18 3.55 3h1qA1 ILE 71 HB -0.11 0.04 0.21 -0.04 1.89 1.99 3h1qA1 ILE 71 HG12 -0.19 0.10 0.07 -0.04 1.49 1.43 3h1qA1 ILE 71 HG13 -0.45 0.04 0.16 -0.04 1.21 0.92 3h1qA1 ILE 71 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 3h1qA1 ILE 71 HD13 -0.19 -0.01 0.00 -0.04 0.88 0.64 3h1qA1 GLN 72 H -0.05 0.54 -0.07 -0.55 8.47 8.35 3h1qA1 GLN 72 HA -0.02 0.03 0.46 -0.75 4.36 4.08 3h1qA1 GLN 72 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 3h1qA1 GLN 72 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 3h1qA1 GLN 72 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.34 3h1qA1 GLN 72 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3h1qA1 GLN 72 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 3h1qA1 GLN 72 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 3h1qA1 ILE 73 H -0.04 0.56 -0.19 -0.55 8.25 8.04 3h1qA1 ILE 73 HA -0.03 -0.01 0.40 -0.75 4.18 3.79 3h1qA1 ILE 73 HB -0.04 0.11 0.17 -0.04 1.89 2.09 3h1qA1 ILE 73 HG12 -0.01 0.33 0.03 -0.04 1.49 1.79 3h1qA1 ILE 73 HG13 -0.01 -0.11 -0.11 -0.04 1.21 0.94 3h1qA1 ILE 73 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3h1qA1 ILE 73 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 3h1qA1 VAL 74 H -0.06 0.66 0.06 -0.55 8.24 8.35 3h1qA1 VAL 74 HA -0.05 -0.07 0.29 -0.75 4.13 3.55 3h1qA1 VAL 74 HB -0.06 0.11 0.02 -0.04 2.12 2.14 3h1qA1 VAL 74 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.69 3h1qA1 VAL 74 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 3h1qA1 ARG 75 H -0.05 0.87 -0.17 -0.55 8.46 8.57 3h1qA1 ARG 75 HA -0.04 0.04 0.43 -0.75 4.34 4.02 3h1qA1 ARG 75 HB2 -0.03 0.11 0.21 -0.04 1.90 2.14 3h1qA1 ARG 75 HB3 -0.03 -0.08 0.02 -0.04 1.80 1.67 3h1qA1 ARG 75 HG2 -0.03 0.10 0.12 -0.04 1.67 1.82 3h1qA1 ARG 75 HG3 -0.04 -0.04 0.12 -0.04 1.67 1.68 3h1qA1 ARG 75 HD2 -0.02 0.12 0.06 -0.04 3.22 3.34 3h1qA1 ARG 75 HD3 -0.02 -0.09 -0.10 -0.04 3.22 2.96 3h1qA1 GLU 76 H -0.03 0.59 -0.09 -0.55 8.60 8.52 3h1qA1 GLU 76 HA -0.03 0.01 0.28 -0.75 4.29 3.80 3h1qA1 GLU 76 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 3h1qA1 GLU 76 HB3 -0.02 0.08 0.13 -0.04 1.99 2.13 3h1qA1 GLU 76 HG2 -0.03 0.18 0.15 -0.04 2.34 2.60 3h1qA1 GLU 76 HG3 -0.03 -0.05 -0.11 -0.04 2.34 2.11 3h1qA1 LEU 77 H -0.05 0.65 -0.16 -0.55 8.37 8.26 3h1qA1 LEU 77 HA -0.05 0.01 0.45 -0.75 4.35 4.00 3h1qA1 LEU 77 HB2 -0.06 0.11 0.10 -0.04 1.64 1.74 3h1qA1 LEU 77 HB3 -0.07 -0.09 -0.07 -0.04 1.64 1.38 3h1qA1 LEU 77 HG -0.06 0.29 -0.11 -0.04 1.64 1.72 3h1qA1 LEU 77 HD13 -0.08 -0.04 -0.28 -0.04 0.93 0.50 3h1qA1 LEU 77 HD23 -0.08 -0.04 -0.24 -0.04 0.89 0.49 3h1qA1 LYS 78 H -0.05 0.78 0.04 -0.55 8.42 8.63 3h1qA1 LYS 78 HA -0.06 -0.08 0.28 -0.75 4.32 3.71 3h1qA1 LYS 78 HB2 -0.05 0.01 0.04 -0.04 1.87 1.84 3h1qA1 LYS 78 HB3 -0.05 0.17 0.07 -0.04 1.79 1.94 3h1qA1 LYS 78 HG2 -0.08 -0.02 -0.12 -0.04 1.46 1.21 3h1qA1 LYS 78 HG3 -0.07 -0.13 -0.02 -0.04 1.46 1.20 3h1qA1 LYS 78 HD2 -0.07 -0.07 -0.22 -0.04 1.69 1.29 3h1qA1 LYS 78 HD3 -0.05 0.00 -0.18 -0.04 1.68 1.41 3h1qA1 LYS 78 HE2 -0.05 0.25 -0.00 -0.04 2.99 3.14 3h1qA1 LYS 78 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.80 3h1qA1 ALA 79 H -0.04 0.41 -0.50 -0.55 8.40 7.72 3h1qA1 ALA 79 HA -0.05 0.05 0.42 -0.75 4.34 4.02 3h1qA1 ALA 79 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3h1qA1 LYS 80 H -0.04 0.45 -0.05 -0.55 8.42 8.23 3h1qA1 LYS 80 HA -0.03 0.01 0.41 -0.75 4.32 3.95 3h1qA1 LYS 80 HB2 -0.04 0.01 0.17 -0.04 1.87 1.97 3h1qA1 LYS 80 HB3 -0.05 0.01 0.21 -0.04 1.79 1.92 3h1qA1 LYS 80 HG2 -0.04 0.02 -0.18 -0.04 1.46 1.22 3h1qA1 LYS 80 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 3h1qA1 LYS 80 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 3h1qA1 LYS 80 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 3h1qA1 LYS 80 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 3h1qA1 LYS 80 HE3 -0.05 0.02 0.06 -0.04 2.99 2.98 3h1qA1 VAL 81 H -0.05 0.60 -0.11 -0.55 8.24 8.12 3h1qA1 VAL 81 HA -0.06 0.03 0.24 -0.75 4.13 3.59 3h1qA1 VAL 81 HB -0.07 0.09 -0.04 -0.04 2.12 2.06 3h1qA1 VAL 81 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.55 3h1qA1 VAL 81 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.61 3h1qA1 GLU 82 H -0.06 0.45 -0.32 -0.55 8.60 8.13 3h1qA1 GLU 82 HA -0.05 0.03 0.34 -0.75 4.29 3.86 3h1qA1 GLU 82 HB2 -0.06 0.04 0.21 -0.04 2.09 2.25 3h1qA1 GLU 82 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 3h1qA1 GLU 82 HG2 -0.09 0.03 0.18 -0.04 2.34 2.41 3h1qA1 GLU 82 HG3 -0.08 -0.03 0.06 -0.04 2.34 2.26 3h1qA1 ARG 83 H -0.04 0.49 -0.17 -0.55 8.46 8.19 3h1qA1 ARG 83 HA -0.02 0.04 0.51 -0.75 4.34 4.11 3h1qA1 ARG 83 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.85 3h1qA1 ARG 83 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.80 3h1qA1 ARG 83 HG2 -0.03 0.19 0.21 -0.04 1.67 2.01 3h1qA1 ARG 83 HG3 -0.02 0.02 -0.09 -0.04 1.67 1.53 3h1qA1 ARG 83 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 3h1qA1 ARG 83 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 3h1qA1 LEU 84 H -0.03 0.25 -0.39 -0.55 8.37 7.65 3h1qA1 LEU 84 HA -0.02 -0.03 0.18 -0.75 4.35 3.72 3h1qA1 LEU 84 HB2 -0.04 0.18 0.12 -0.04 1.64 1.87 3h1qA1 LEU 84 HB3 -0.04 -0.09 -0.15 -0.04 1.64 1.31 3h1qA1 LEU 84 HG -0.03 -0.01 -0.14 -0.04 1.64 1.42 3h1qA1 LEU 84 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 3h1qA1 LEU 84 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.67 3h1qA1 LEU 85 H -0.04 0.72 0.02 -0.55 8.37 8.52 3h1qA1 LEU 85 HA -0.03 -0.05 0.49 -0.75 4.35 4.01 3h1qA1 LEU 85 HB2 -0.07 0.03 -0.03 -0.04 1.64 1.54 3h1qA1 LEU 85 HB3 -0.02 0.15 -0.19 -0.04 1.64 1.53 3h1qA1 LEU 85 HG 0.05 -0.21 -0.05 -0.04 1.64 1.39 3h1qA1 LEU 85 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.72 3h1qA1 LEU 85 HD23 -0.19 -0.01 -0.20 -0.04 0.89 0.44 3h1qA1 GLY 86 H 0.03 0.01 0.05 -0.55 8.43 7.98 3h1qA1 GLY 86 HA2 0.02 0.10 0.58 -0.51 4.01 4.19 3h1qA1 GLY 86 HA3 0.04 -0.10 0.34 -0.51 4.01 3.78 3h1qA1 SER 87 H 0.07 -0.05 -0.15 -0.55 8.46 7.79 3h1qA1 SER 87 HA 0.03 0.11 -0.03 -0.75 4.49 3.85 3h1qA1 SER 87 HB2 0.08 -0.09 0.16 -0.04 3.95 4.05 3h1qA1 SER 87 HB3 0.08 -0.04 0.02 -0.04 3.93 3.95 3h1qA1 GLU 88 H -0.02 0.08 0.12 -0.55 8.60 8.24 3h1qA1 GLU 88 HA -0.13 0.28 0.81 -0.75 4.29 4.50 3h1qA1 GLU 88 HB2 -0.26 0.03 0.12 -0.04 2.09 1.95 3h1qA1 GLU 88 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.86 3h1qA1 GLU 88 HG2 -0.10 -0.06 -0.00 -0.04 2.34 2.14 3h1qA1 GLU 88 HG3 -0.95 -0.01 -0.27 -0.04 2.34 1.07 3h1qA1 LEU 89 H -0.27 0.24 0.11 -0.55 8.37 7.90 3h1qA1 LEU 89 HA -0.14 0.11 0.79 -0.75 4.35 4.35 3h1qA1 LEU 89 HB2 -0.11 0.05 -0.09 -0.04 1.64 1.44 3h1qA1 LEU 89 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.52 3h1qA1 LEU 89 HG -0.09 -0.02 -0.15 -0.04 1.64 1.33 3h1qA1 LEU 89 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.71 3h1qA1 LEU 89 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.63 3h1qA1 PHE 90 H 0.12 0.08 0.21 -0.55 8.34 8.19 3h1qA1 PHE 90 HA 0.01 0.32 0.94 -0.75 4.62 5.14 3h1qA1 PHE 90 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 3h1qA1 PHE 90 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 3h1qA1 PHE 90 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 3h1qA1 PHE 90 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 3h1qA1 PHE 90 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.20 3h1qA1 GLN 91 H 0.10 0.12 0.17 -0.55 8.47 8.32 3h1qA1 GLN 91 HA 0.05 0.08 0.80 -0.75 4.36 4.54 3h1qA1 GLN 91 HB2 0.05 0.24 0.04 -0.04 2.15 2.44 3h1qA1 GLN 91 HB3 0.09 -0.05 -0.24 -0.04 2.02 1.78 3h1qA1 GLN 91 HG2 0.10 -0.13 0.07 -0.04 2.40 2.40 3h1qA1 GLN 91 HG3 0.06 0.05 -0.17 -0.04 2.39 2.30 3h1qA1 GLN 91 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3h1qA1 GLN 91 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 3h1qA1 ALA 92 H 0.03 0.47 0.15 -0.55 8.40 8.50 3h1qA1 ALA 92 HA 0.03 0.22 0.77 -0.75 4.34 4.60 3h1qA1 ALA 92 HB3 0.00 -0.00 -0.28 -0.04 1.41 1.09 3h1qA1 ALA 93 H 0.04 0.61 0.37 -0.55 8.40 8.88 3h1qA1 ALA 93 HA 0.04 0.12 0.99 -0.75 4.34 4.74 3h1qA1 ALA 93 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 3h1qA1 THR 94 H 0.04 0.53 0.37 -0.55 8.28 8.67 3h1qA1 THR 94 HA 0.03 0.40 1.02 -0.75 4.39 5.08 3h1qA1 THR 94 HB 0.01 -0.08 -0.15 -0.04 4.32 4.06 3h1qA1 THR 94 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21 3h1qA1 ALA 95 H 0.02 0.28 0.30 -0.55 8.40 8.46 3h1qA1 ALA 95 HA 0.04 0.32 0.87 -0.75 4.34 4.82 3h1qA1 ALA 95 HB3 0.02 -0.03 0.14 -0.04 1.41 1.50 3h1qA1 ILE 96 H 0.02 0.48 0.17 -0.55 8.25 8.38 3h1qA1 ILE 96 HA 0.03 0.16 0.85 -0.75 4.18 4.46 3h1qA1 PRO 97 HA 0.02 -0.05 0.28 -0.51 4.44 4.19 3h1qA1 PRO 97 HB2 0.03 0.02 -0.04 -0.04 2.28 2.24 3h1qA1 PRO 97 HB3 0.03 0.01 0.03 -0.04 2.02 2.04 3h1qA1 PRO 97 HG2 0.02 0.02 -0.05 -0.04 2.03 1.99 3h1qA1 PRO 97 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 3h1qA1 PRO 97 HD2 0.03 0.09 0.10 -0.04 3.68 3.85 3h1qA1 PRO 97 HD3 0.02 0.13 -0.58 -0.04 3.65 3.18 3h1qA1 PRO 98 HA 0.01 0.07 0.42 -0.51 4.44 4.44 3h1qA1 PRO 98 HB2 0.02 0.09 -0.02 -0.04 2.28 2.33 3h1qA1 PRO 98 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3h1qA1 PRO 98 HG2 0.03 0.11 0.13 -0.04 2.03 2.25 3h1qA1 PRO 98 HG3 0.02 -0.08 0.13 -0.04 2.03 2.06 3h1qA1 PRO 98 HD2 0.03 0.11 0.16 -0.04 3.68 3.94 3h1qA1 PRO 98 HD3 0.02 -0.05 0.23 -0.04 3.65 3.82 3h1qA1 GLY 99 H 0.02 0.09 0.08 -0.55 8.43 8.07 3h1qA1 GLY 99 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 3h1qA1 GLY 99 HA3 0.03 0.11 0.68 -0.51 4.01 4.33 3h1qA1 THR 100 H 0.02 0.17 0.07 -0.55 8.28 7.99 3h1qA1 THR 100 HA 0.02 0.12 0.39 -0.75 4.39 4.17 3h1qA1 THR 100 HB 0.03 0.29 -0.59 -0.04 4.32 4.00 3h1qA1 THR 100 HG23 0.02 -0.04 -0.11 -0.04 1.22 1.04 3h1qA1 ASN 104 HA 0.01 -0.04 0.23 -0.75 4.76 4.22 3h1qA1 ASN 104 HB2 -0.00 -0.02 0.17 -0.04 2.88 2.99 3h1qA1 ASN 104 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 3h1qA1 ASN 104 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 3h1qA1 ASN 104 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3h1qA1 ALA 105 H 0.03 0.25 -0.04 -0.55 8.40 8.09 3h1qA1 ALA 105 HA 0.05 0.17 0.75 -0.75 4.34 4.55 3h1qA1 ALA 105 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3h1qA1 GLU 106 H 0.06 0.23 -0.27 -0.55 8.60 8.08 3h1qA1 GLU 106 HA 0.07 0.12 0.65 -0.75 4.29 4.37 3h1qA1 ALA 107 H 0.13 0.25 -0.19 -0.55 8.40 8.04 3h1qA1 ALA 107 HA 0.36 0.03 0.42 -0.75 4.34 4.40 3h1qA1 ALA 107 HB3 0.22 0.04 0.05 -0.04 1.41 1.68 3h1qA1 CYS 108 H 0.12 0.20 -0.90 -0.55 8.50 7.37 3h1qA1 CYS 108 HA 0.05 0.05 0.47 -0.75 4.58 4.40 3h1qA1 CYS 108 HB2 0.06 0.26 0.28 -0.04 2.97 3.53 3h1qA1 CYS 108 HB3 0.03 -0.30 0.17 -0.04 2.97 2.83 3h1qA1 GLY 109 H 0.02 0.14 0.09 -0.55 8.43 8.13 3h1qA1 GLY 109 HA2 -0.04 0.03 0.44 -0.51 4.01 3.94 3h1qA1 GLY 109 HA3 -0.09 0.08 0.31 -0.51 4.01 3.79 3h1qA1 HIS 110 H 0.07 0.30 -0.29 -0.55 8.41 7.95 3h1qA1 HIS 110 HA 0.06 0.01 0.38 -0.75 4.63 4.33 3h1qA1 HIS 110 HB2 0.23 -0.04 0.10 -0.04 3.26 3.51 3h1qA1 HIS 110 HB3 0.24 0.02 0.01 -0.04 3.20 3.43 3h1qA1 HIS 110 HD2 0.06 0.03 -0.02 -0.04 6.97 7.00 3h1qA1 HIS 110 HE1 0.02 -0.00 -0.09 -0.04 7.75 7.63 3h1qA1 VAL 111 H 0.07 0.65 -0.11 -0.55 8.24 8.29 3h1qA1 VAL 111 HA -0.23 0.01 0.57 -0.75 4.13 3.73 3h1qA1 VAL 111 HB -0.07 0.08 0.12 -0.04 2.12 2.21 3h1qA1 VAL 111 HG13 -0.16 -0.03 -0.16 -0.04 0.97 0.58 3h1qA1 VAL 111 HG23 -0.31 0.09 0.12 -0.04 0.95 0.81 3h1qA1 VAL 112 H -0.02 0.40 -0.22 -0.55 8.24 7.86 3h1qA1 VAL 112 HA -0.03 -0.00 0.14 -0.75 4.13 3.49 3h1qA1 ALA 113 H -0.02 0.63 0.12 -0.55 8.40 8.58 3h1qA1 ALA 113 HA 0.00 0.24 0.51 -0.75 4.34 4.33 3h1qA1 ALA 113 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 3h1qA1 GLY 114 H 0.04 0.67 -0.16 -0.55 8.43 8.43 3h1qA1 GLY 114 HA2 0.04 -0.04 0.38 -0.51 4.01 3.88 3h1qA1 GLY 114 HA3 0.02 0.02 0.33 -0.51 4.01 3.86 3h1qA1 ALA 115 H -0.02 0.33 -0.55 -0.55 8.40 7.61 3h1qA1 ALA 115 HA -0.03 0.11 0.84 -0.75 4.34 4.51 3h1qA1 ALA 115 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.27 3h1qA1 GLY 116 H -0.00 0.37 -0.17 -0.55 8.43 8.09 3h1qA1 GLY 116 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 3h1qA1 GLY 116 HA3 -0.00 0.12 0.63 -0.51 4.01 4.24 3h1qA1 LEU 117 H 0.00 0.35 0.17 -0.55 8.37 8.34 3h1qA1 LEU 117 HA 0.03 0.38 0.70 -0.75 4.35 4.71 3h1qA1 LEU 117 HB2 -0.01 0.04 -0.15 -0.04 1.64 1.49 3h1qA1 LEU 117 HB3 0.01 -0.14 -0.29 -0.04 1.64 1.18 3h1qA1 LEU 117 HG -0.03 0.06 -0.66 -0.04 1.64 0.97 3h1qA1 LEU 117 HD13 -0.03 -0.03 -0.26 -0.04 0.93 0.57 3h1qA1 LEU 117 HD23 -0.02 0.03 -0.54 -0.04 0.89 0.32 3h1qA1 GLU 118 H 0.07 0.71 0.33 -0.55 8.60 9.16 3h1qA1 GLU 118 HA 0.02 -0.03 0.57 -0.75 4.29 4.09 3h1qA1 GLU 118 HB2 0.03 0.01 -0.03 -0.04 2.09 2.06 3h1qA1 GLU 118 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 3h1qA1 GLU 118 HG2 0.08 0.07 0.15 -0.04 2.34 2.60 3h1qA1 GLU 118 HG3 0.09 0.00 0.03 -0.04 2.34 2.41 3h1qA1 LEU 119 H -0.01 0.07 0.19 -0.55 8.37 8.07 3h1qA1 LEU 119 HA -0.00 0.11 0.53 -0.75 4.35 4.23 3h1qA1 LEU 119 HB2 -0.05 0.01 0.16 -0.04 1.64 1.72 3h1qA1 LEU 119 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 3h1qA1 LEU 119 HG -0.03 -0.04 -0.15 -0.04 1.64 1.38 3h1qA1 LEU 119 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3h1qA1 LEU 119 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.76 3h1qA1 VAL 120 H 0.01 0.63 0.42 -0.55 8.24 8.75 3h1qA1 VAL 120 HA 0.01 0.12 0.61 -0.75 4.13 4.12 3h1qA1 VAL 120 HB 0.04 -0.07 -0.13 -0.04 2.12 1.92 3h1qA1 VAL 120 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3h1qA1 VAL 120 HG23 0.04 0.01 -0.11 -0.04 0.95 0.84 3h1qA1 THR 121 H 0.00 0.12 0.20 -0.55 8.28 8.05 3h1qA1 THR 121 HA -0.03 0.03 0.35 -0.75 4.39 3.98 3h1qA1 THR 121 HB -0.05 0.29 0.17 -0.04 4.32 4.68 3h1qA1 THR 121 HG23 -0.03 -0.03 -0.33 -0.04 1.22 0.79 3h1qA1 LEU 122 H -0.04 0.17 0.17 -0.55 8.37 8.12 3h1qA1 LEU 122 HA 0.00 0.14 0.99 -0.75 4.35 4.73 3h1qA1 LEU 122 HB2 -0.03 0.01 0.13 -0.04 1.64 1.71 3h1qA1 LEU 122 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 3h1qA1 LEU 122 HG -0.02 0.00 0.01 -0.04 1.64 1.59 3h1qA1 LEU 122 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3h1qA1 LEU 122 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3h1qA1 VAL 123 H 0.04 0.95 0.49 -0.55 8.24 9.17 3h1qA1 VAL 123 HA -0.06 0.17 0.74 -0.75 4.13 4.23 3h1qA1 ASP 124 H 0.02 0.21 0.13 -0.55 8.40 8.21 3h1qA1 ASP 124 HA 0.02 0.15 0.75 -0.75 4.63 4.80 3h1qA1 ASP 124 HB2 0.02 -0.07 0.14 -0.04 2.71 2.76 3h1qA1 ASP 124 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 3h1qA1 GLU 125 H 0.03 0.21 0.06 -0.55 8.60 8.36 3h1qA1 GLU 125 HA 0.04 0.02 0.28 -0.75 4.29 3.88 3h1qA1 GLU 125 HB2 0.02 0.12 0.07 -0.04 2.09 2.26 3h1qA1 GLU 125 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 3h1qA1 GLU 125 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 3h1qA1 GLU 125 HG3 0.02 0.09 0.12 -0.04 2.34 2.53 3h1qA1 PRO 126 HA 0.02 0.07 0.40 -0.51 4.44 4.41 3h1qA1 PRO 126 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.19 3h1qA1 PRO 126 HB3 0.01 0.08 -0.01 -0.04 2.02 2.05 3h1qA1 PRO 126 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 3h1qA1 PRO 126 HG3 0.02 0.20 0.04 -0.04 2.03 2.25 3h1qA1 PRO 126 HD2 0.02 -0.06 0.09 -0.04 3.68 3.69 3h1qA1 PRO 126 HD3 0.02 0.18 0.05 -0.04 3.65 3.87 3h1qA1 VAL 127 H 0.05 0.13 -0.37 -0.55 8.24 7.50 3h1qA1 VAL 127 HA 0.06 0.05 0.28 -0.75 4.13 3.76 3h1qA1 ALA 128 H 0.09 0.31 -0.32 -0.55 8.40 7.93 3h1qA1 ALA 128 HA -0.11 0.14 0.15 -0.75 4.34 3.77 3h1qA1 ALA 128 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.29 3h1qA1 ALA 129 H -0.02 0.25 0.07 -0.55 8.40 8.16 3h1qA1 ALA 129 HA -0.05 -0.07 0.22 -0.75 4.34 3.69 3h1qA1 ALA 129 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 3h1qA1 ALA 130 H -0.03 0.45 -0.56 -0.55 8.40 7.71 3h1qA1 ALA 130 HA -0.11 -0.06 0.18 -0.75 4.34 3.61 3h1qA1 ALA 130 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.39 3h1qA1 ARG 131 H -0.05 0.48 -0.01 -0.55 8.46 8.32 3h1qA1 ARG 131 HA -0.05 -0.02 0.21 -0.75 4.34 3.72 3h1qA1 ARG 131 HB2 -0.04 0.04 0.13 -0.04 1.90 1.98 3h1qA1 ARG 131 HB3 -0.21 0.02 0.10 -0.04 1.80 1.67 3h1qA1 ARG 131 HG2 -0.12 0.03 -0.20 -0.04 1.67 1.34 3h1qA1 ARG 131 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.54 3h1qA1 ARG 131 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3h1qA1 ARG 131 HD3 -0.47 0.05 -0.09 -0.04 3.22 2.67 3h1qA1 ALA 132 H -0.11 0.43 -0.24 -0.55 8.40 7.94 3h1qA1 ALA 132 HA -0.09 0.07 0.34 -0.75 4.34 3.91 3h1qA1 ALA 132 HB3 -0.09 -0.03 -0.04 -0.04 1.41 1.21 3h1qA1 LEU 133 H -0.11 0.44 -0.07 -0.55 8.37 8.09 3h1qA1 LEU 133 HA -0.08 -0.03 0.43 -0.75 4.35 3.91 3h1qA1 LEU 133 HB2 -0.27 0.04 -0.02 -0.04 1.64 1.35 3h1qA1 LEU 133 HB3 -0.30 -0.07 -0.04 -0.04 1.64 1.19 3h1qA1 LEU 133 HG -0.12 0.21 0.01 -0.04 1.64 1.70 3h1qA1 LEU 133 HD13 -0.34 -0.04 -0.18 -0.04 0.93 0.33 3h1qA1 LEU 133 HD23 -0.03 -0.04 -0.12 -0.04 0.89 0.66 3h1qA1 GLY 134 H -0.09 0.31 -0.63 -0.55 8.43 7.48 3h1qA1 GLY 134 HA2 -0.05 0.04 0.21 -0.51 4.01 3.69 3h1qA1 GLY 134 HA3 -0.05 0.02 0.41 -0.51 4.01 3.88 3h1qA1 ILE 135 H -0.15 0.30 -0.31 -0.55 8.25 7.54 3h1qA1 ILE 135 HA -0.08 0.10 0.64 -0.75 4.18 4.09 3h1qA1 ASN 136 H -0.02 0.17 -0.03 -0.55 8.53 8.10 3h1qA1 ASN 136 HA -0.01 0.14 0.58 -0.75 4.76 4.71 3h1qA1 ASN 136 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 3h1qA1 ASN 136 HB3 0.01 -0.07 -0.35 -0.04 2.79 2.34 3h1qA1 ASN 136 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 3h1qA1 ASN 136 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 3h1qA1 ASP 137 H 0.02 0.16 -0.03 -0.55 8.40 8.01 3h1qA1 ASP 137 HA 0.03 0.30 0.81 -0.75 4.63 5.02 3h1qA1 ASP 137 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 3h1qA1 ASP 137 HB3 0.05 0.03 0.13 -0.04 2.70 2.86 3h1qA1 GLY 138 H 0.05 0.74 0.31 -0.55 8.43 8.99 3h1qA1 GLY 138 HA2 0.14 0.06 0.34 -0.51 4.01 4.03 3h1qA1 GLY 138 HA3 0.23 0.04 0.40 -0.51 4.01 4.17 3h1qA1 ILE 139 H 0.22 0.69 0.31 -0.55 8.25 8.93 3h1qA1 ILE 139 HA 0.07 0.20 1.21 -0.75 4.18 4.90 3h1qA1 ILE 139 HB 0.09 0.08 0.13 -0.04 1.89 2.14 3h1qA1 ILE 139 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 3h1qA1 ILE 139 HG13 0.06 -0.07 -0.38 -0.04 1.21 0.78 3h1qA1 ILE 139 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 3h1qA1 ILE 139 HD13 0.05 0.02 -0.10 -0.04 0.88 0.81 3h1qA1 VAL 140 H 0.06 0.57 0.30 -0.55 8.24 8.62 3h1qA1 VAL 140 HA 0.12 0.27 1.08 -0.75 4.13 4.85 3h1qA1 VAL 140 HB 0.03 -0.03 0.03 -0.04 2.12 2.10 3h1qA1 VAL 140 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3h1qA1 VAL 140 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.62 3h1qA1 VAL 141 H 0.06 0.59 0.21 -0.55 8.24 8.54 3h1qA1 VAL 141 HA 0.06 0.12 0.81 -0.75 4.13 4.36 3h1qA1 VAL 141 HB 0.01 0.04 0.14 -0.04 2.12 2.27 3h1qA1 VAL 141 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 3h1qA1 VAL 141 HG23 0.11 0.01 -0.30 -0.04 0.95 0.73 3h1qA1 ASP 142 H 0.03 0.40 -0.08 -0.55 8.40 8.21 3h1qA1 ASP 142 HA -0.01 0.06 0.44 -0.75 4.63 4.37 3h1qA1 ASP 142 HB2 0.01 0.05 0.03 -0.04 2.71 2.76 3h1qA1 ASP 142 HB3 0.03 0.02 0.18 -0.04 2.70 2.88 3h1qA1 ILE 143 H -0.05 0.80 0.32 -0.55 8.25 8.77 3h1qA1 ILE 143 HA 0.04 0.10 1.00 -0.75 4.18 4.56 3h1qA1 ILE 143 HB -0.11 -0.04 0.20 -0.04 1.89 1.90 3h1qA1 ILE 143 HG12 0.05 -0.07 -0.21 -0.04 1.49 1.21 3h1qA1 ILE 143 HG13 -0.07 0.24 -0.04 -0.04 1.21 1.30 3h1qA1 ILE 143 HG23 0.07 0.01 -0.07 -0.04 0.93 0.90 3h1qA1 ILE 143 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 3h1qA1 GLY 144 H 0.04 0.42 0.07 -0.55 8.43 8.42 3h1qA1 GLY 144 HA2 0.03 -0.05 0.45 -0.51 4.01 3.93 3h1qA1 GLY 144 HA3 0.04 0.04 0.44 -0.51 4.01 4.02 3h1qA1 GLY 145 H 0.06 0.04 0.20 -0.55 8.43 8.18 3h1qA1 GLY 145 HA2 0.05 0.08 0.64 -0.51 4.01 4.27 3h1qA1 GLY 145 HA3 0.07 0.08 0.28 -0.51 4.01 3.92 3h1qA1 GLY 146 H 0.05 -0.09 0.06 -0.55 8.43 7.90 3h1qA1 GLY 146 HA2 -0.03 0.17 0.67 -0.51 4.01 4.31 3h1qA1 GLY 146 HA3 0.02 0.03 0.19 -0.51 4.01 3.74 3h1qA1 THR 147 H 0.06 -0.04 0.09 -0.55 8.28 7.83 3h1qA1 THR 147 HA 0.11 0.20 0.19 -0.75 4.39 4.13 3h1qA1 THR 147 HB 0.07 0.11 0.00 -0.04 4.32 4.46 3h1qA1 THR 147 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.09 3h1qA1 THR 148 H 0.09 0.26 0.35 -0.55 8.28 8.44 3h1qA1 THR 148 HA 0.06 0.10 0.99 -0.75 4.39 4.79 3h1qA1 THR 148 HB 0.09 -0.04 0.09 -0.04 4.32 4.42 3h1qA1 THR 148 HG23 0.09 -0.04 -0.08 -0.04 1.22 1.14 3h1qA1 GLY 149 H 0.07 0.29 0.05 -0.55 8.43 8.30 3h1qA1 GLY 149 HA2 0.08 0.04 0.91 -0.51 4.01 4.53 3h1qA1 GLY 149 HA3 0.06 -0.01 0.31 -0.51 4.01 3.87 3h1qA1 ILE 150 H 0.12 0.02 -0.08 -0.55 8.25 7.76 3h1qA1 ILE 150 HA 0.09 0.20 0.55 -0.75 4.18 4.27 3h1qA1 ILE 150 HB 0.20 -0.04 -0.10 -0.04 1.89 1.90 3h1qA1 ILE 150 HG12 0.11 -0.14 -0.05 -0.04 1.49 1.37 3h1qA1 ILE 150 HG13 0.04 0.09 -0.09 -0.04 1.21 1.21 3h1qA1 ILE 150 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 3h1qA1 ILE 150 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 3h1qA1 ALA 151 H 0.09 0.38 0.35 -0.55 8.40 8.67 3h1qA1 ALA 151 HA 0.11 0.07 0.71 -0.75 4.34 4.48 3h1qA1 ALA 151 HB3 0.03 0.02 0.02 -0.04 1.41 1.45 3h1qA1 VAL 152 H -0.01 0.70 0.35 -0.55 8.24 8.73 3h1qA1 VAL 152 HA -0.02 0.24 1.15 -0.75 4.13 4.75 3h1qA1 VAL 152 HB -0.18 -0.03 0.12 -0.04 2.12 1.99 3h1qA1 VAL 152 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 3h1qA1 VAL 152 HG23 -0.33 -0.01 -0.22 -0.04 0.95 0.36 3h1qA1 ILE 153 H 0.01 0.52 0.31 -0.55 8.25 8.54 3h1qA1 ILE 153 HA 0.00 0.26 1.19 -0.75 4.18 4.88 3h1qA1 GLU 154 H 0.02 0.42 0.49 -0.55 8.60 8.99 3h1qA1 GLU 154 HA 0.03 0.07 0.67 -0.75 4.29 4.31 3h1qA1 LYS 155 H 0.03 0.16 0.04 -0.55 8.42 8.10 3h1qA1 GLY 156 H 0.02 0.87 -0.40 -0.55 8.43 8.37 3h1qA1 GLY 156 HA2 0.01 0.04 0.15 -0.51 4.01 3.70 3h1qA1 GLY 156 HA3 0.01 0.15 0.78 -0.51 4.01 4.44 3h1qA1 LYS 157 H 0.01 0.19 0.33 -0.55 8.42 8.39 3h1qA1 LYS 157 HA 0.01 0.11 0.74 -0.75 4.32 4.43 3h1qA1 ILE 158 H -0.00 0.16 0.10 -0.55 8.25 7.97 3h1qA1 ILE 158 HA -0.01 0.16 0.54 -0.75 4.18 4.11 3h1qA1 THR 159 H 0.00 0.47 0.54 -0.55 8.28 8.75 3h1qA1 THR 159 HA 0.01 0.00 0.22 -0.75 4.39 3.87 3h1qA1 THR 159 HB 0.06 -0.04 0.14 -0.04 4.32 4.44 3h1qA1 THR 159 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 3h1qA1 ALA 160 H -0.04 0.29 -0.25 -0.55 8.40 7.85 3h1qA1 ALA 160 HA -0.09 0.06 0.42 -0.75 4.34 3.98 3h1qA1 ALA 160 HB3 -0.00 0.05 0.01 -0.04 1.41 1.42 3h1qA1 THR 161 H -0.60 0.30 0.20 -0.55 8.28 7.63 3h1qA1 THR 161 HA -0.08 0.11 0.96 -0.75 4.39 4.63 3h1qA1 THR 161 HB -0.21 -0.01 -0.03 -0.04 4.32 4.04 3h1qA1 THR 161 HG23 -0.04 0.03 0.12 -0.04 1.22 1.29 3h1qA1 PHE 162 H 0.08 0.68 0.29 -0.55 8.34 8.84 3h1qA1 PHE 162 HA 0.03 0.12 0.68 -0.75 4.62 4.69 3h1qA1 PHE 162 HB2 0.03 -0.07 -0.09 -0.04 3.15 2.97 3h1qA1 PHE 162 HB3 0.04 -0.03 0.11 -0.04 3.06 3.14 3h1qA1 PHE 162 HD2 0.01 -0.03 -0.22 -0.04 7.28 6.99 3h1qA1 PHE 162 HE2 -0.05 -0.01 -0.16 -0.04 7.38 7.12 3h1qA1 PHE 162 HZ 0.28 0.02 -0.05 -0.04 7.32 7.54 3h1qA1 ASP 163 H 0.21 0.31 0.17 -0.55 8.40 8.54 3h1qA1 ASP 163 HA 0.11 -0.13 0.44 -0.75 4.63 4.29 3h1qA1 ASP 163 HB2 0.07 0.12 0.23 -0.04 2.71 3.08 3h1qA1 ASP 163 HB3 0.07 0.22 0.41 -0.04 2.70 3.36 3h1qA1 GLU 164 H 0.08 0.44 0.15 -0.55 8.60 8.72 3h1qA1 GLU 164 HA 0.06 0.21 0.84 -0.75 4.29 4.65 3h1qA1 PRO 165 HA 0.09 0.06 0.38 -0.51 4.44 4.46 3h1qA1 PRO 165 HB2 0.04 0.03 0.21 -0.04 2.28 2.51 3h1qA1 PRO 165 HB3 0.08 0.02 0.22 -0.04 2.02 2.29 3h1qA1 PRO 165 HG2 0.04 0.05 0.12 -0.04 2.03 2.20 3h1qA1 PRO 165 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 3h1qA1 PRO 165 HD2 0.04 0.15 0.20 -0.04 3.68 4.02 3h1qA1 PRO 165 HD3 0.05 0.20 0.21 -0.04 3.65 4.07 3h1qA1 THR 166 H 0.09 0.80 0.89 -0.55 8.28 9.51 3h1qA1 THR 166 HA 0.28 0.18 0.68 -0.75 4.39 4.78 3h1qA1 THR 166 HB -0.06 0.01 -0.17 -0.04 4.32 4.07 3h1qA1 THR 166 HG23 0.08 0.01 -0.17 -0.04 1.22 1.10 3h1qA1 GLY 167 H 0.75 0.21 0.11 -0.55 8.43 8.96 3h1qA1 GLY 167 HA2 0.15 0.14 0.13 -0.51 4.01 3.91 3h1qA1 GLY 167 HA3 0.12 0.01 -0.12 -0.51 4.01 3.51 3h1qA1 GLY 168 H 0.06 0.45 0.22 -0.55 8.43 8.61 3h1qA1 GLY 168 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 3h1qA1 GLY 168 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 3h1qA1 THR 169 H -0.04 0.48 -0.47 -0.55 8.28 7.70 3h1qA1 THR 169 HA 0.11 0.05 0.25 -0.75 4.39 4.05 3h1qA1 THR 169 HB -0.28 0.02 0.03 -0.04 4.32 4.05 3h1qA1 THR 169 HG23 0.15 -0.01 -0.01 -0.04 1.22 1.31 3h1qA1 HIS 170 H -0.27 0.31 0.08 -0.55 8.41 7.98 3h1qA1 HIS 170 HA 0.07 0.03 0.47 -0.75 4.63 4.45 3h1qA1 HIS 170 HB2 0.04 0.04 0.18 -0.04 3.26 3.49 3h1qA1 HIS 170 HB3 0.03 0.03 0.10 -0.04 3.20 3.33 3h1qA1 HIS 170 HD2 0.03 -0.00 0.06 -0.04 6.97 7.01 3h1qA1 HIS 170 HE1 0.04 0.12 -0.13 -0.04 7.75 7.74 3h1qA1 LEU 171 H 0.13 0.25 -0.19 -0.55 8.37 8.03 3h1qA1 LEU 171 HA 0.04 0.03 0.41 -0.75 4.35 4.08 3h1qA1 LEU 171 HB2 0.00 0.24 0.13 -0.04 1.64 1.98 3h1qA1 LEU 171 HB3 -0.00 0.03 0.01 -0.04 1.64 1.63 3h1qA1 LEU 171 HG 0.11 -0.05 -0.15 -0.04 1.64 1.50 3h1qA1 LEU 171 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 3h1qA1 LEU 171 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 3h1qA1 SER 172 H -0.02 0.54 -0.07 -0.55 8.46 8.37 3h1qA1 SER 172 HA -0.20 0.04 0.32 -0.75 4.49 3.91 3h1qA1 SER 172 HB2 -0.32 0.01 0.09 -0.04 3.95 3.69 3h1qA1 SER 172 HB3 -0.58 -0.04 0.00 -0.04 3.93 3.28 3h1qA1 LEU 173 H 0.14 0.90 0.02 -0.55 8.37 8.88 3h1qA1 LEU 173 HA 0.22 -0.04 0.62 -0.75 4.35 4.39 3h1qA1 LEU 173 HB2 0.15 0.08 0.30 -0.04 1.64 2.13 3h1qA1 LEU 173 HB3 0.13 -0.04 0.03 -0.04 1.64 1.72 3h1qA1 LEU 173 HG 0.49 0.04 0.03 -0.04 1.64 2.15 3h1qA1 LEU 173 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 3h1qA1 LEU 173 HD23 0.14 -0.02 0.04 -0.04 0.89 1.01 3h1qA1 VAL 174 H 0.08 1.38 0.25 -0.55 8.24 9.40 3h1qA1 VAL 174 HA 0.05 -0.05 0.42 -0.75 4.13 3.79 3h1qA1 LEU 175 H -0.03 0.62 -0.31 -0.55 8.37 8.10 3h1qA1 LEU 175 HA -0.04 0.05 0.60 -0.75 4.35 4.20 3h1qA1 LEU 175 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 3h1qA1 LEU 175 HB3 -0.17 0.11 0.15 -0.04 1.64 1.69 3h1qA1 LEU 175 HG -0.32 -0.05 -0.25 -0.04 1.64 0.97 3h1qA1 LEU 175 HD13 -0.56 0.00 0.01 -0.04 0.93 0.35 3h1qA1 LEU 175 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.50 3h1qA1 ALA 176 H -0.05 0.61 0.05 -0.55 8.40 8.46 3h1qA1 ALA 176 HA -0.01 -0.03 0.43 -0.75 4.34 3.97 3h1qA1 ALA 176 HB3 0.04 0.03 0.21 -0.04 1.41 1.66 3h1qA1 GLY 177 H 0.05 0.86 -0.01 -0.55 8.43 8.78 3h1qA1 GLY 177 HA2 0.05 -0.04 0.40 -0.51 4.01 3.91 3h1qA1 GLY 177 HA3 0.05 0.02 0.27 -0.51 4.01 3.84 3h1qA1 SER 178 H 0.06 0.52 -0.08 -0.55 8.46 8.41 3h1qA1 SER 178 HA 0.06 -0.03 0.46 -0.75 4.49 4.24 3h1qA1 SER 178 HB2 0.07 0.24 0.27 -0.04 3.95 4.49 3h1qA1 SER 178 HB3 0.18 -0.01 0.18 -0.04 3.93 4.23 3h1qA1 TYR 179 H 0.23 0.86 -0.03 -0.55 8.29 8.80 3h1qA1 TYR 179 HA -0.01 0.04 0.51 -0.75 4.56 4.34 3h1qA1 TYR 179 HB2 -0.03 0.19 0.05 -0.04 3.06 3.23 3h1qA1 TYR 179 HB3 -0.02 -0.07 -0.09 -0.04 2.98 2.75 3h1qA1 TYR 179 HD2 -0.02 -0.04 -0.08 -0.04 7.15 6.98 3h1qA1 TYR 179 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 3h1qA1 LYS 180 H 0.09 0.26 -0.49 -0.55 8.42 7.73 3h1qA1 LYS 180 HA 0.05 -0.01 0.36 -0.75 4.32 3.96 3h1qA1 ILE 181 H 0.05 0.57 0.16 -0.55 8.25 8.48 3h1qA1 ILE 181 HA 0.03 0.17 0.84 -0.75 4.18 4.48 3h1qA1 PRO 182 HA 0.05 0.06 0.46 -0.51 4.44 4.50 3h1qA1 PRO 182 HB2 0.02 -0.22 0.06 -0.04 2.28 2.09 3h1qA1 PRO 182 HB3 0.03 0.05 0.13 -0.04 2.02 2.20 3h1qA1 PRO 182 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3h1qA1 PRO 182 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3h1qA1 PRO 182 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 3h1qA1 PRO 182 HD3 0.02 0.23 0.14 -0.04 3.65 4.01 3h1qA1 PHE 183 H 0.17 0.15 0.18 -0.55 8.34 8.29 3h1qA1 PHE 183 HA -0.04 0.18 0.27 -0.75 4.62 4.28 3h1qA1 PHE 183 HB2 -0.03 0.06 0.14 -0.04 3.15 3.28 3h1qA1 PHE 183 HB3 -0.03 -0.04 0.11 -0.04 3.06 3.06 3h1qA1 PHE 183 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.08 3h1qA1 PHE 183 HE2 -0.08 0.05 -0.03 -0.04 7.38 7.28 3h1qA1 PHE 183 HZ -0.09 -0.04 -0.01 -0.04 7.32 7.14 3h1qA1 GLU 184 H 0.10 0.07 -0.15 -0.55 8.60 8.08 3h1qA1 GLU 184 HA -0.05 0.08 0.44 -0.75 4.29 4.01 3h1qA1 GLU 185 H -0.03 0.02 -0.21 -0.55 8.60 7.84 3h1qA1 GLU 185 HA -0.06 0.00 0.29 -0.75 4.29 3.77 3h1qA1 GLU 185 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.06 3h1qA1 GLU 185 HB3 -0.03 0.21 0.05 -0.04 1.99 2.19 3h1qA1 GLU 185 HG2 -0.03 0.01 -0.15 -0.04 2.34 2.13 3h1qA1 GLU 185 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3h1qA1 ALA 186 H -0.14 0.49 -0.36 -0.55 8.40 7.84 3h1qA1 ALA 186 HA -0.18 0.01 0.35 -0.75 4.34 3.77 3h1qA1 ALA 186 HB3 -0.25 0.02 0.03 -0.04 1.41 1.17 3h1qA1 GLU 187 H -0.40 0.58 -0.01 -0.55 8.60 8.23 3h1qA1 GLU 187 HA -0.37 -0.02 0.45 -0.75 4.29 3.59 3h1qA1 GLU 187 HB2 -0.59 0.01 0.13 -0.04 2.09 1.59 3h1qA1 GLU 187 HB3 -0.29 0.02 0.17 -0.04 1.99 1.85 3h1qA1 GLU 187 HG2 -0.31 -0.04 -0.04 -0.04 2.34 1.90 3h1qA1 GLU 187 HG3 -0.37 0.02 -0.15 -0.04 2.34 1.80 3h1qA1 THR 188 H -0.19 0.57 -0.08 -0.55 8.28 8.03 3h1qA1 THR 188 HA -0.16 -0.01 0.44 -0.75 4.39 3.90 3h1qA1 ILE 189 H -0.14 0.45 -0.16 -0.55 8.25 7.84 3h1qA1 ILE 189 HA -0.09 -0.05 0.42 -0.75 4.18 3.70 3h1qA1 ILE 189 HB -0.20 0.11 0.20 -0.04 1.89 1.96 3h1qA1 ILE 189 HG12 -0.10 0.25 0.06 -0.04 1.49 1.66 3h1qA1 ILE 189 HG13 -0.08 -0.02 -0.02 -0.04 1.21 1.05 3h1qA1 ILE 189 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.58 3h1qA1 ILE 189 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.73 3h1qA1 LYS 190 H -0.23 0.66 0.11 -0.55 8.42 8.41 3h1qA1 LYS 190 HA -0.25 -0.04 0.27 -0.75 4.32 3.54 3h1qA1 LYS 190 HB2 -0.25 -0.02 0.10 -0.04 1.87 1.66 3h1qA1 LYS 190 HB3 -0.26 0.06 0.10 -0.04 1.79 1.65 3h1qA1 LYS 190 HG2 -0.24 0.02 -0.18 -0.04 1.46 1.02 3h1qA1 LYS 190 HG3 -0.23 -0.02 0.02 -0.04 1.46 1.19 3h1qA1 LYS 190 HD2 -0.17 -0.04 -0.08 -0.04 1.69 1.36 3h1qA1 LYS 190 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.38 3h1qA1 LYS 190 HE2 -0.12 0.05 -0.01 -0.04 2.99 2.87 3h1qA1 LYS 190 HE3 -0.07 -0.04 0.04 -0.04 2.99 2.88 3h1qA1 LYS 191 H -0.20 0.30 -0.79 -0.55 8.42 7.17 3h1qA1 LYS 191 HA -0.26 0.06 0.43 -0.75 4.32 3.79 3h1qA1 LYS 191 HB2 -0.22 0.17 0.10 -0.04 1.87 1.88 3h1qA1 LYS 191 HB3 -0.17 -0.09 -0.03 -0.04 1.79 1.45 3h1qA1 LYS 191 HG2 -0.22 -0.02 -0.04 -0.04 1.46 1.15 3h1qA1 LYS 191 HG3 -0.28 -0.01 -0.08 -0.04 1.46 1.05 3h1qA1 LYS 191 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.34 3h1qA1 LYS 191 HD3 -0.56 -0.10 -0.06 -0.04 1.68 0.92 3h1qA1 LYS 191 HE2 -0.52 -0.04 -0.12 -0.04 2.99 2.27 3h1qA1 LYS 191 HE3 -0.34 0.09 -0.08 -0.04 2.99 2.62 3h1qA1 ASP 192 H -0.10 0.46 0.17 -0.55 8.40 8.38 3h1qA1 ASP 192 HA 0.02 -0.08 0.59 -0.75 4.63 4.41 3h1qA1 ASP 192 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 3h1qA1 ASP 192 HB3 -0.02 0.15 0.22 -0.04 2.70 3.00 3h1qA1 PHE 193 H 0.21 0.10 0.25 -0.55 8.34 8.36 3h1qA1 PHE 193 HA -0.41 0.22 0.57 -0.75 4.62 4.25 3h1qA1 PHE 193 HB2 -0.11 -0.04 0.19 -0.04 3.15 3.15 3h1qA1 PHE 193 HB3 -0.23 -0.02 0.05 -0.04 3.06 2.82 3h1qA1 PHE 193 HD2 -0.32 -0.08 0.13 -0.04 7.28 6.97 3h1qA1 PHE 193 HE2 -0.08 -0.00 0.08 -0.04 7.38 7.33 3h1qA1 PHE 193 HZ -0.13 -0.03 0.08 -0.04 7.32 7.20 3h1qA1 SER 194 H 0.09 0.07 -0.06 -0.55 8.46 8.01 3h1qA1 SER 194 HA 0.04 0.07 0.46 -0.75 4.49 4.31 3h1qA1 ARG 195 H 0.08 0.24 -0.43 -0.55 8.46 7.80 3h1qA1 ARG 195 HA 0.06 0.07 0.31 -0.75 4.34 4.02 3h1qA1 ARG 195 HB2 -0.01 0.19 -0.15 -0.04 1.90 1.89 3h1qA1 ARG 195 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 3h1qA1 ARG 195 HG2 0.03 -0.14 -0.03 -0.04 1.67 1.49 3h1qA1 ARG 195 HG3 -0.02 0.08 -0.01 -0.04 1.67 1.68 3h1qA1 ARG 195 HD2 0.03 -0.05 -0.15 -0.04 3.22 3.01 3h1qA1 ARG 195 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 3h1qA1 HIS 196 H 0.29 0.36 -0.29 -0.55 8.41 8.22 3h1qA1 HIS 196 HA -0.03 0.04 0.28 -0.75 4.63 4.17 3h1qA1 HIS 196 HB2 0.07 0.01 0.11 -0.04 3.26 3.41 3h1qA1 HIS 196 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 3h1qA1 HIS 196 HD2 -0.14 0.10 0.12 -0.04 6.97 7.01 3h1qA1 HIS 196 HE1 -0.45 0.46 0.20 -0.04 7.75 7.91 3h1qA1 ARG 197 H 0.12 0.20 -0.25 -0.55 8.46 7.98 3h1qA1 ARG 197 HA 0.08 0.04 0.40 -0.75 4.34 4.11 3h1qA1 ARG 197 HB2 0.06 0.05 0.12 -0.04 1.90 2.10 3h1qA1 ARG 197 HB3 0.05 -0.00 0.01 -0.04 1.80 1.82 3h1qA1 ARG 197 HG2 0.06 -0.01 0.04 -0.04 1.67 1.72 3h1qA1 ARG 197 HG3 0.07 -0.01 0.06 -0.04 1.67 1.75 3h1qA1 ARG 197 HD2 0.04 0.02 0.05 -0.04 3.22 3.29 3h1qA1 ARG 197 HD3 0.03 -0.03 0.02 -0.04 3.22 3.21 3h1qA1 GLU 198 H 0.07 0.15 -0.20 -0.55 8.60 8.07 3h1qA1 GLU 198 HA 0.06 0.13 0.54 -0.75 4.29 4.27 3h1qA1 GLU 198 HB2 0.09 -0.02 0.10 -0.04 2.09 2.22 3h1qA1 GLU 198 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 3h1qA1 GLU 198 HG2 0.06 -0.06 0.00 -0.04 2.34 2.31 3h1qA1 GLU 198 HG3 0.06 0.25 0.02 -0.04 2.34 2.63 3h1qA1 ILE 199 H 0.02 0.49 -0.20 -0.55 8.25 8.01 3h1qA1 ILE 199 HA -0.07 0.09 0.54 -0.75 4.18 3.99 3h1qA1 ARG 201 HA 0.04 -0.05 0.31 -0.75 4.34 3.89 3h1qA1 VAL 202 H 0.05 0.29 -0.74 -0.55 8.24 7.29 3h1qA1 VAL 202 HA 0.05 0.05 0.30 -0.75 4.13 3.78 3h1qA1 VAL 202 HB 0.13 -0.01 0.06 -0.04 2.12 2.26 3h1qA1 VAL 202 HG13 0.13 0.08 -0.02 -0.04 0.97 1.12 3h1qA1 VAL 202 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 3h1qA1 VAL 203 H 0.01 0.27 0.08 -0.55 8.24 8.05 3h1qA1 VAL 203 HA -0.00 0.07 0.56 -0.75 4.13 4.00 3h1qA1 VAL 203 HB -0.02 0.20 0.06 -0.04 2.12 2.31 3h1qA1 VAL 203 HG13 -0.00 -0.04 -0.00 -0.04 0.97 0.88 3h1qA1 VAL 203 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 3h1qA1 ARG 204 H 0.01 0.30 -0.38 -0.55 8.46 7.83 3h1qA1 ARG 204 HA -0.00 0.00 0.30 -0.75 4.34 3.88 3h1qA1 ARG 204 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 3h1qA1 ARG 204 HB3 0.02 0.27 0.12 -0.04 1.80 2.17 3h1qA1 ARG 204 HG2 -0.00 -0.02 -0.21 -0.04 1.67 1.40 3h1qA1 ARG 204 HG3 0.15 -0.06 -0.04 -0.04 1.67 1.67 3h1qA1 ARG 204 HD2 0.11 0.04 0.01 -0.04 3.22 3.34 3h1qA1 ARG 204 HD3 0.33 -0.02 -0.03 -0.04 3.22 3.46 3h1qA1 PRO 205 HA -0.16 0.03 0.32 -0.51 4.44 4.12 3h1qA1 PRO 205 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.14 3h1qA1 PRO 205 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 3h1qA1 PRO 205 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.04 3h1qA1 PRO 205 HG3 -0.01 0.09 0.04 -0.04 2.03 2.10 3h1qA1 PRO 205 HD2 -0.01 -0.01 -0.32 -0.04 3.68 3.30 3h1qA1 PRO 205 HD3 -0.02 0.18 0.07 -0.04 3.65 3.84 3h1qA1 VAL 206 H -0.04 0.24 -0.33 -0.55 8.24 7.56 3h1qA1 VAL 206 HA -0.04 0.00 0.39 -0.75 4.13 3.73 3h1qA1 VAL 206 HB 0.04 0.09 -0.02 -0.04 2.12 2.19 3h1qA1 VAL 206 HG13 0.06 -0.04 -0.06 -0.04 0.97 0.88 3h1qA1 VAL 206 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3h1qA1 ILE 207 H -0.06 0.32 -0.17 -0.55 8.25 7.79 3h1qA1 ILE 207 HA 0.04 -0.02 0.33 -0.75 4.18 3.77 3h1qA1 ILE 207 HB -0.13 0.08 0.00 -0.04 1.89 1.80 3h1qA1 ILE 207 HG12 0.01 0.01 0.08 -0.04 1.49 1.54 3h1qA1 ILE 207 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.10 3h1qA1 ILE 207 HG23 -0.19 -0.02 -0.10 -0.04 0.93 0.58 3h1qA1 ILE 207 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 3h1qA1 GLU 208 H -0.43 0.39 -0.17 -0.55 8.60 7.84 3h1qA1 GLU 208 HA -1.05 0.01 0.37 -0.75 4.29 2.85 3h1qA1 GLU 208 HB2 -0.39 0.07 0.12 -0.04 2.09 1.85 3h1qA1 GLU 208 HB3 -0.63 -0.04 0.00 -0.04 1.99 1.28 3h1qA1 GLU 208 HG2 -2.14 -0.02 -0.05 -0.04 2.34 0.09 3h1qA1 GLU 208 HG3 -0.56 0.09 -0.16 -0.04 2.34 1.67 3h1qA1 LYS 209 H -0.20 0.45 -0.14 -0.55 8.42 7.97 3h1qA1 LYS 209 HA -0.11 -0.04 0.19 -0.75 4.32 3.62 3h1qA1 LYS 209 HB2 -0.09 -0.02 0.09 -0.04 1.87 1.81 3h1qA1 LYS 209 HB3 -0.07 0.31 0.17 -0.04 1.79 2.15 3h1qA1 LYS 209 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.40 3h1qA1 LYS 209 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 3h1qA1 LYS 209 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 3h1qA1 LYS 209 HD3 -0.07 0.00 0.03 -0.04 1.68 1.60 3h1qA1 LYS 209 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 3h1qA1 LYS 209 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3h1qA1 ALA 211 HA -0.51 -0.16 0.33 -0.75 4.34 3.25 3h1qA1 ALA 211 HB3 -0.69 0.02 -0.03 -0.04 1.41 0.68 3h1qA1 LEU 212 H -0.14 0.72 -0.53 -0.55 8.37 7.88 3h1qA1 LEU 212 HA -0.06 0.07 0.49 -0.75 4.35 4.10 3h1qA1 LEU 212 HB2 -0.07 0.04 0.05 -0.04 1.64 1.62 3h1qA1 LEU 212 HB3 -0.05 -0.10 0.04 -0.04 1.64 1.50 3h1qA1 LEU 212 HG -0.10 0.23 -0.02 -0.04 1.64 1.71 3h1qA1 LEU 212 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.62 3h1qA1 LEU 212 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 3h1qA1 ILE 213 H -0.04 0.60 0.26 -0.55 8.25 8.52 3h1qA1 ILE 213 HA -0.02 0.04 0.50 -0.75 4.18 3.94 3h1qA1 ILE 213 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 3h1qA1 ILE 213 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 3h1qA1 ILE 213 HG13 -0.03 0.30 0.11 -0.04 1.21 1.56 3h1qA1 ILE 213 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 3h1qA1 ILE 213 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 3h1qA1 VAL 214 H 0.02 0.26 -0.33 -0.55 8.24 7.64 3h1qA1 VAL 214 HA 0.02 -0.04 0.35 -0.75 4.13 3.71 3h1qA1 VAL 214 HB 0.09 0.23 0.09 -0.04 2.12 2.49 3h1qA1 VAL 214 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 3h1qA1 VAL 214 HG23 0.25 -0.02 -0.05 -0.04 0.95 1.09 3h1qA1 LYS 215 H -0.03 0.80 0.07 -0.55 8.42 8.72 3h1qA1 LYS 215 HA -0.01 0.04 0.35 -0.75 4.32 3.95 3h1qA1 LYS 215 HB2 -0.05 0.16 0.20 -0.04 1.87 2.13 3h1qA1 LYS 215 HB3 -0.03 0.06 0.16 -0.04 1.79 1.94 3h1qA1 LYS 215 HG2 -0.02 -0.11 -0.09 -0.04 1.46 1.20 3h1qA1 LYS 215 HG3 -0.02 0.11 0.12 -0.04 1.46 1.62 3h1qA1 LYS 215 HD2 -0.02 0.15 0.05 -0.04 1.69 1.82 3h1qA1 LYS 215 HD3 -0.03 0.01 0.06 -0.04 1.68 1.69 3h1qA1 LYS 215 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3h1qA1 LYS 215 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3h1qA1 GLU 216 H -0.03 0.51 -0.39 -0.55 8.60 8.14 3h1qA1 GLU 216 HA -0.02 0.01 0.40 -0.75 4.29 3.93 3h1qA1 GLU 216 HB2 -0.03 0.19 0.17 -0.04 2.09 2.38 3h1qA1 GLU 216 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 3h1qA1 GLU 216 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 3h1qA1 GLU 216 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 3h1qA1 VAL 217 H -0.07 0.41 -0.06 -0.55 8.24 7.98 3h1qA1 VAL 217 HA -0.17 0.00 0.32 -0.75 4.13 3.52 3h1qA1 VAL 217 HB -0.19 0.04 0.03 -0.04 2.12 1.96 3h1qA1 VAL 217 HG13 -0.98 -0.04 -0.04 -0.04 0.97 -0.13 3h1qA1 VAL 217 HG23 -0.13 0.10 0.10 -0.04 0.95 0.98 3h1qA1 ILE 218 H -0.01 0.62 -0.38 -0.55 8.25 7.93 3h1qA1 ILE 218 HA 0.15 -0.01 0.65 -0.75 4.18 4.22 3h1qA1 ILE 218 HB 0.03 0.14 -0.03 -0.04 1.89 1.99 3h1qA1 ILE 218 HG12 0.02 0.31 -0.28 -0.04 1.49 1.50 3h1qA1 ILE 218 HG13 0.05 -0.04 -0.15 -0.04 1.21 1.04 3h1qA1 ILE 218 HG23 0.07 -0.00 0.01 -0.04 0.93 0.97 3h1qA1 ILE 218 HD13 0.00 -0.08 -0.25 -0.04 0.88 0.50 3h1qA1 LYS 219 H 0.00 0.45 -0.37 -0.55 8.42 7.95 3h1qA1 LYS 219 HA -0.00 0.03 0.52 -0.75 4.32 4.12 3h1qA1 LYS 219 HB2 -0.01 0.05 0.18 -0.04 1.87 2.04 3h1qA1 LYS 219 HB3 -0.02 0.21 0.18 -0.04 1.79 2.11 3h1qA1 LYS 219 HG2 -0.02 -0.04 0.20 -0.04 1.46 1.56 3h1qA1 LYS 219 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 3h1qA1 LYS 219 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 3h1qA1 LYS 219 HD3 -0.02 0.04 0.04 -0.04 1.68 1.69 3h1qA1 LYS 219 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3h1qA1 LYS 219 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 3h1qA1 ASN 220 H 0.02 0.04 -0.74 -0.55 8.53 7.31 3h1qA1 ASN 220 HA -0.12 0.13 0.66 -0.75 4.76 4.68 3h1qA1 ASN 220 HB2 -0.15 0.09 -0.03 -0.04 2.88 2.75 3h1qA1 ASN 220 HB3 -0.42 -0.07 0.05 -0.04 2.79 2.30 3h1qA1 ASN 220 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.90 3h1qA1 ASN 220 HD22 -0.14 -0.04 0.04 -0.04 7.74 7.56 3h1qA1 TYR 221 H 0.11 0.26 -0.11 -0.55 8.29 8.00 3h1qA1 TYR 221 HA 0.03 0.12 0.99 -0.75 4.56 4.94 3h1qA1 TYR 221 HB2 0.02 0.06 0.07 -0.04 3.06 3.16 3h1qA1 TYR 221 HB3 0.05 -0.03 0.01 -0.04 2.98 2.96 3h1qA1 TYR 221 HD2 0.02 0.14 0.04 -0.04 7.15 7.30 3h1qA1 TYR 221 HE2 0.09 0.01 -0.05 -0.04 6.85 6.86 3h1qA1 ASP 222 H 0.17 0.07 0.13 -0.55 8.40 8.22 3h1qA1 ASP 222 HA 0.06 -0.03 0.38 -0.75 4.63 4.28 3h1qA1 ASP 222 HB2 0.09 0.04 0.15 -0.04 2.71 2.95 3h1qA1 ASP 222 HB3 0.10 0.03 0.10 -0.04 2.70 2.89 3h1qA1 GLN 223 H 0.04 0.06 0.17 -0.55 8.47 8.19 3h1qA1 GLN 223 HA 0.04 0.31 0.67 -0.75 4.36 4.63 3h1qA1 GLN 223 HB2 0.02 -0.10 0.07 -0.04 2.15 2.10 3h1qA1 GLN 223 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3h1qA1 GLN 223 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 3h1qA1 GLN 223 HG3 0.01 -0.04 0.00 -0.04 2.39 2.33 3h1qA1 GLN 223 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.89 3h1qA1 GLN 223 HE22 0.04 0.17 0.02 -0.04 7.69 7.88 3h1qA1 THR 224 H 0.04 -0.04 -0.06 -0.55 8.28 7.67 3h1qA1 THR 224 HA 0.02 0.07 0.44 -0.75 4.39 4.17 3h1qA1 THR 224 HB 0.04 -0.01 -0.07 -0.04 4.32 4.24 3h1qA1 THR 224 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 3h1qA1 LEU 225 H 0.05 0.06 -0.62 -0.55 8.37 7.32 3h1qA1 LEU 225 HA 0.06 -0.02 0.15 -0.75 4.35 3.79 3h1qA1 LEU 225 HB2 0.07 0.24 0.04 -0.04 1.64 1.94 3h1qA1 LEU 225 HB3 0.07 0.02 -0.13 -0.04 1.64 1.56 3h1qA1 LEU 225 HG 0.07 -0.18 -0.05 -0.04 1.64 1.44 3h1qA1 LEU 225 HD13 0.09 0.06 -0.07 -0.04 0.93 0.97 3h1qA1 LEU 225 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 3h1qA1 PRO 226 HA -0.05 0.13 0.60 -0.51 4.44 4.60 3h1qA1 PRO 226 HB2 0.22 -0.03 0.04 -0.04 2.28 2.47 3h1qA1 PRO 226 HB3 -0.11 -0.00 0.13 -0.04 2.02 1.99 3h1qA1 PRO 226 HG2 0.12 0.02 0.11 -0.04 2.03 2.24 3h1qA1 PRO 226 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 3h1qA1 PRO 226 HD2 0.11 0.09 0.11 -0.04 3.68 3.96 3h1qA1 PRO 226 HD3 0.06 0.19 0.08 -0.04 3.65 3.93 3h1qA1 VAL 227 H -0.31 0.20 0.19 -0.55 8.24 7.77 3h1qA1 VAL 227 HA 0.06 0.19 1.00 -0.75 4.13 4.63 3h1qA1 VAL 227 HB -0.02 0.08 0.09 -0.04 2.12 2.23 3h1qA1 VAL 227 HG13 0.09 -0.03 -0.24 -0.04 0.97 0.75 3h1qA1 VAL 227 HG23 0.04 0.05 -0.26 -0.04 0.95 0.73 3h1qA1 TYR 228 H 0.20 0.66 0.31 -0.55 8.29 8.92 3h1qA1 TYR 228 HA 0.00 0.27 0.99 -0.75 4.56 5.07 3h1qA1 TYR 228 HB2 -0.00 -0.02 0.17 -0.04 3.06 3.17 3h1qA1 TYR 228 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.86 3h1qA1 TYR 228 HD2 0.00 0.11 -0.13 -0.04 7.15 7.10 3h1qA1 TYR 228 HE2 0.01 0.04 -0.13 -0.04 6.85 6.72 3h1qA1 VAL 229 H 0.02 0.72 0.24 -0.55 8.24 8.66 3h1qA1 VAL 229 HA -0.03 0.14 1.09 -0.75 4.13 4.58 3h1qA1 VAL 229 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 3h1qA1 VAL 229 HG13 -0.19 0.00 -0.09 -0.04 0.97 0.65 3h1qA1 VAL 229 HG23 -0.23 -0.00 -0.18 -0.04 0.95 0.49 3h1qA1 VAL 230 H -0.03 0.27 0.11 -0.55 8.24 8.05 3h1qA1 VAL 230 HA -0.09 0.23 0.91 -0.75 4.13 4.43 3h1qA1 VAL 230 HB -0.05 -0.05 0.13 -0.04 2.12 2.10 3h1qA1 VAL 230 HG13 0.00 0.03 -0.24 -0.04 0.97 0.72 3h1qA1 VAL 230 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.64 3h1qA1 GLY 231 H -0.10 0.29 -0.12 -0.55 8.43 7.96 3h1qA1 GLY 231 HA2 -0.05 0.00 0.21 -0.51 4.01 3.66 3h1qA1 GLY 231 HA3 -0.06 0.14 0.53 -0.51 4.01 4.11 3h1qA1 GLY 232 H 0.00 0.13 0.09 -0.55 8.43 8.10 3h1qA1 GLY 232 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.67 3h1qA1 GLY 232 HA3 0.14 0.05 0.30 -0.51 4.01 4.00 3h1qA1 THR 233 H -0.07 0.33 -0.34 -0.55 8.28 7.65 3h1qA1 THR 233 HA -0.05 0.07 0.48 -0.75 4.39 4.13 3h1qA1 THR 233 HB -0.19 0.06 -0.05 -0.04 4.32 4.09 3h1qA1 THR 233 HG23 0.04 -0.03 -0.00 -0.04 1.22 1.18 3h1qA1 ALA 234 H -0.36 0.39 -0.21 -0.55 8.40 7.66 3h1qA1 ALA 234 HA -1.34 0.06 0.44 -0.75 4.34 2.74 3h1qA1 ALA 234 HB3 -0.45 0.02 -0.02 -0.04 1.41 0.92 3h1qA1 TYR 235 H -0.02 0.32 -0.88 -0.55 8.29 7.15 3h1qA1 TYR 235 HA 0.08 0.12 0.58 -0.75 4.56 4.58 3h1qA1 TYR 235 HB2 -0.01 0.32 0.10 -0.04 3.06 3.43 3h1qA1 TYR 235 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 3h1qA1 TYR 235 HD2 0.21 0.05 0.09 -0.04 7.15 7.46 3h1qA1 TYR 235 HE2 0.19 0.02 0.01 -0.04 6.85 7.02 3h1qA1 LEU 236 H 0.01 0.13 -0.37 -0.55 8.37 7.59 3h1qA1 LEU 236 HA 0.05 0.14 0.63 -0.75 4.35 4.42 3h1qA1 LEU 236 HB2 0.09 0.11 0.13 -0.04 1.64 1.93 3h1qA1 LEU 236 HB3 0.31 -0.14 0.03 -0.04 1.64 1.79 3h1qA1 LEU 236 HG 0.01 0.07 -0.02 -0.04 1.64 1.67 3h1qA1 LEU 236 HD13 -0.68 0.01 0.05 -0.04 0.93 0.26 3h1qA1 LEU 236 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3h1qA1 THR 237 H 0.82 0.20 0.18 -0.55 8.28 8.93 3h1qA1 THR 237 HA 0.23 0.06 0.51 -0.75 4.39 4.43 3h1qA1 THR 237 HB 0.14 -0.01 0.01 -0.04 4.32 4.42 3h1qA1 THR 237 HG23 0.17 0.02 0.06 -0.04 1.22 1.43 3h1qA1 GLY 238 H 0.15 0.16 0.19 -0.55 8.43 8.39 3h1qA1 GLY 238 HA2 0.10 -0.03 0.37 -0.51 4.01 3.94 3h1qA1 GLY 238 HA3 0.11 0.21 0.49 -0.51 4.01 4.31 3h1qA1 PHE 239 H 0.29 0.55 -0.80 -0.55 8.34 7.83 3h1qA1 PHE 239 HA 0.11 0.02 0.34 -0.75 4.62 4.34 3h1qA1 PHE 239 HB2 0.07 0.03 0.08 -0.04 3.15 3.28 3h1qA1 PHE 239 HB3 0.06 0.07 0.07 -0.04 3.06 3.21 3h1qA1 PHE 239 HD2 0.00 0.03 -0.25 -0.04 7.28 7.02 3h1qA1 PHE 239 HE2 -0.26 -0.00 -0.12 -0.04 7.38 6.95 3h1qA1 PHE 239 HZ -0.10 0.00 -0.11 -0.04 7.32 7.08 3h1qA1 SER 240 H 0.27 0.14 -0.22 -0.55 8.46 8.10 3h1qA1 SER 240 HA 0.23 0.07 0.33 -0.75 4.49 4.36 3h1qA1 SER 240 HB2 0.12 0.06 0.10 -0.04 3.95 4.19 3h1qA1 SER 240 HB3 0.10 -0.09 0.05 -0.04 3.93 3.95 3h1qA1 GLU 241 H 0.09 0.07 -0.28 -0.55 8.60 7.93 3h1qA1 GLU 241 HA 0.03 0.05 0.41 -0.75 4.29 4.02 3h1qA1 GLU 242 H 0.03 0.53 0.06 -0.55 8.60 8.69 3h1qA1 GLU 242 HA -0.05 -0.02 0.29 -0.75 4.29 3.76 3h1qA1 PHE 243 H -0.02 0.62 -0.16 -0.55 8.34 8.24 3h1qA1 PHE 243 HA 0.02 0.03 0.43 -0.75 4.62 4.35 3h1qA1 PHE 243 HB2 -0.74 -0.04 0.05 -0.04 3.15 2.39 3h1qA1 PHE 243 HB3 -0.10 0.05 0.03 -0.04 3.06 2.99 3h1qA1 PHE 243 HD2 -0.12 0.02 -0.17 -0.04 7.28 6.97 3h1qA1 PHE 243 HE2 0.08 0.00 -0.06 -0.04 7.38 7.36 3h1qA1 PHE 243 HZ 0.08 -0.09 -0.03 -0.04 7.32 7.24 3h1qA1 SER 244 H 0.13 0.60 -0.10 -0.55 8.46 8.54 3h1qA1 SER 244 HA 0.13 0.09 0.30 -0.75 4.49 4.26 3h1qA1 ARG 245 H -0.12 0.44 -0.50 -0.55 8.46 7.72 3h1qA1 ARG 245 HA -0.16 0.03 0.42 -0.75 4.34 3.88 3h1qA1 PHE 246 H -0.44 0.37 0.08 -0.55 8.34 7.80 3h1qA1 PHE 246 HA -0.11 -0.04 0.11 -0.75 4.62 3.83 3h1qA1 PHE 246 HB2 -0.30 0.10 0.05 -0.04 3.15 2.96 3h1qA1 PHE 246 HB3 -0.17 -0.02 0.05 -0.04 3.06 2.88 3h1qA1 PHE 246 HD2 -0.13 0.06 -0.06 -0.04 7.28 7.11 3h1qA1 PHE 246 HE2 -0.06 -0.06 -0.05 -0.04 7.38 7.16 3h1qA1 PHE 246 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.15 3h1qA1 LEU 247 H -0.17 0.41 -0.55 -0.55 8.37 7.52 3h1qA1 LEU 247 HA -0.13 0.01 0.47 -0.75 4.35 3.94 3h1qA1 LEU 247 HB2 -0.41 -0.09 0.03 -0.04 1.64 1.13 3h1qA1 LEU 247 HB3 -0.09 0.23 0.01 -0.04 1.64 1.75 3h1qA1 LEU 247 HG -0.01 -0.07 -0.22 -0.04 1.64 1.30 3h1qA1 LEU 247 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.85 3h1qA1 LEU 247 HD23 0.14 0.06 -0.10 -0.04 0.89 0.95 3h1qA1 GLY 248 H -0.07 0.53 -0.12 -0.55 8.43 8.23 3h1qA1 GLY 248 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.78 3h1qA1 GLY 248 HA3 -0.03 0.11 0.87 -0.51 4.01 4.45 3h1qA1 LYS 249 H -0.00 0.12 -0.16 -0.55 8.42 7.82 3h1qA1 LYS 249 HA -0.01 0.18 1.07 -0.75 4.32 4.80 3h1qA1 LYS 249 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 3h1qA1 LYS 249 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 3h1qA1 LYS 249 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 3h1qA1 LYS 249 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 3h1qA1 LYS 249 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3h1qA1 LYS 249 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3h1qA1 LYS 249 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 3h1qA1 LYS 249 HE3 0.02 0.29 -0.01 -0.04 2.99 3.25 3h1qA1 GLU 250 H -0.00 0.04 0.15 -0.55 8.60 8.24 3h1qA1 GLU 250 HA 0.02 0.04 0.50 -0.75 4.29 4.11 3h1qA1 VAL 251 H 0.06 0.13 0.23 -0.55 8.24 8.11 3h1qA1 VAL 251 HA -0.02 0.28 1.00 -0.75 4.13 4.64 3h1qA1 VAL 251 HB 0.04 -0.03 -0.08 -0.04 2.12 2.00 3h1qA1 VAL 251 HG13 0.28 0.04 -0.22 -0.04 0.97 1.03 3h1qA1 VAL 251 HG23 0.12 -0.01 -0.07 -0.04 0.95 0.95 3h1qA1 GLN 252 H -0.16 0.75 0.38 -0.55 8.47 8.90 3h1qA1 GLN 252 HA -0.03 0.13 0.97 -0.75 4.36 4.67 3h1qA1 GLN 252 HB2 -0.38 0.06 0.20 -0.04 2.15 1.99 3h1qA1 GLN 252 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 3h1qA1 GLN 252 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 3h1qA1 GLN 252 HG3 -0.09 0.03 -0.10 -0.04 2.39 2.20 3h1qA1 GLN 252 HE21 -0.13 0.00 -0.01 -0.04 6.97 6.79 3h1qA1 GLN 252 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.57 3h1qA1 VAL 253 H 0.01 0.21 0.12 -0.55 8.24 8.04 3h1qA1 VAL 253 HA -0.00 0.39 0.95 -0.75 4.13 4.70 3h1qA1 VAL 253 HB 0.02 -0.09 0.14 -0.04 2.12 2.15 3h1qA1 VAL 253 HG13 -0.08 0.11 0.01 -0.04 0.97 0.97 3h1qA1 VAL 253 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.88 3h1qA1 PRO 254 HA 0.00 0.15 0.52 -0.51 4.44 4.60 3h1qA1 PRO 254 HB2 -0.02 -0.07 -0.17 -0.04 2.28 1.98 3h1qA1 PRO 254 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 3h1qA1 PRO 254 HG2 0.01 0.01 -0.09 -0.04 2.03 1.91 3h1qA1 PRO 254 HG3 0.06 0.08 -0.16 -0.04 2.03 1.97 3h1qA1 PRO 254 HD2 -0.04 -0.01 0.13 -0.04 3.68 3.73 3h1qA1 PRO 254 HD3 0.03 0.26 0.05 -0.04 3.65 3.95 3h1qA1 ILE 255 H -0.02 0.11 0.08 -0.55 8.25 7.88 3h1qA1 ILE 255 HA -0.09 0.07 0.30 -0.75 4.18 3.71 3h1qA1 HIS 256 H 0.02 0.06 -0.33 -0.55 8.41 7.61 3h1qA1 HIS 256 HA -0.09 0.35 1.00 -0.75 4.63 5.14 3h1qA1 HIS 256 HB2 -0.00 -0.02 -0.01 -0.04 3.26 3.19 3h1qA1 HIS 256 HB3 0.04 -0.11 0.01 -0.04 3.20 3.10 3h1qA1 HIS 256 HD2 0.03 -0.04 -0.46 -0.04 6.97 6.45 3h1qA1 HIS 256 HE1 0.11 0.00 -0.03 -0.04 7.75 7.79 3h1qA1 PRO 257 HA -0.14 0.04 0.09 -0.51 4.44 3.91 3h1qA1 PRO 257 HB2 -0.27 0.22 -0.18 -0.04 2.28 2.01 3h1qA1 PRO 257 HB3 -0.21 0.17 0.00 -0.04 2.02 1.94 3h1qA1 PRO 257 HG2 -0.84 -0.12 -0.23 -0.04 2.03 0.80 3h1qA1 PRO 257 HG3 -0.34 0.32 -0.45 -0.04 2.03 1.53 3h1qA1 PRO 257 HD2 -1.03 0.08 0.07 -0.04 3.68 2.77 3h1qA1 PRO 257 HD3 -0.28 0.50 -0.16 -0.04 3.65 3.67 3h1qA1 LEU 258 H -0.45 0.27 -0.31 -0.55 8.37 7.33 3h1qA1 LEU 258 HA -0.04 -0.23 0.23 -0.75 4.35 3.55 3h1qA1 LEU 258 HB2 0.15 0.04 0.04 -0.04 1.64 1.82 3h1qA1 LEU 258 HB3 0.16 0.14 -0.12 -0.04 1.64 1.78 3h1qA1 LEU 258 HG 0.09 -0.18 0.07 -0.04 1.64 1.57 3h1qA1 LEU 258 HD13 0.35 0.02 -0.04 -0.04 0.93 1.22 3h1qA1 LEU 258 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.66 3h1qA1 LEU 259 H -0.04 0.68 -0.50 -0.55 8.37 7.96 3h1qA1 LEU 259 HA -0.04 0.09 0.52 -0.75 4.35 4.16 3h1qA1 LEU 259 HB2 0.01 0.18 0.01 -0.04 1.64 1.80 3h1qA1 LEU 259 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 3h1qA1 LEU 259 HG 0.01 -0.11 -0.22 -0.04 1.64 1.28 3h1qA1 LEU 259 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.67 3h1qA1 LEU 259 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.66 3h1qA1 VAL 260 H -0.05 0.52 -0.07 -0.55 8.24 8.09 3h1qA1 VAL 260 HA -0.04 0.13 0.03 -0.75 4.13 3.50 3h1qA1 VAL 260 HB -0.05 -0.11 0.08 -0.04 2.12 2.00 3h1qA1 VAL 260 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3h1qA1 VAL 260 HG23 -0.04 0.06 -0.07 -0.04 0.95 0.86 3h1qA1 THR 261 H -0.04 0.09 -0.12 -0.55 8.28 7.66 3h1qA1 THR 261 HA -0.05 0.05 0.23 -0.75 4.39 3.86 3h1qA1 THR 261 HB -0.02 0.08 0.04 -0.04 4.32 4.38 3h1qA1 THR 261 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 3h1qA1 PRO 262 HA -0.05 -0.02 0.27 -0.51 4.44 4.13 3h1qA1 PRO 262 HB2 -0.06 0.15 -0.02 -0.04 2.28 2.31 3h1qA1 PRO 262 HB3 -0.06 0.02 -0.06 -0.04 2.02 1.88 3h1qA1 PRO 262 HG2 -0.05 0.17 0.06 -0.04 2.03 2.17 3h1qA1 PRO 262 HG3 -0.05 -0.03 0.02 -0.04 2.03 1.94 3h1qA1 PRO 262 HD2 -0.04 0.01 -0.43 -0.04 3.68 3.17 3h1qA1 PRO 262 HD3 -0.03 -0.01 0.04 -0.04 3.65 3.61 3h1qA1 LEU 263 H -0.06 0.60 -0.33 -0.55 8.37 8.03 3h1qA1 LEU 263 HA -0.07 -0.01 0.19 -0.75 4.35 3.71 3h1qA1 LEU 263 HB2 -0.06 -0.05 -0.00 -0.04 1.64 1.49 3h1qA1 LEU 263 HB3 -0.06 0.14 0.02 -0.04 1.64 1.70 3h1qA1 LEU 263 HG -0.08 0.01 -0.39 -0.04 1.64 1.14 3h1qA1 LEU 263 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 3h1qA1 LEU 263 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 3h1qA1 GLY 264 H -0.09 0.32 -0.41 -0.55 8.43 7.70 3h1qA1 GLY 264 HA2 -0.21 0.09 0.30 -0.51 4.01 3.68 3h1qA1 GLY 264 HA3 -0.16 -0.05 0.08 -0.51 4.01 3.36 3h1qA1 ILE 265 H -0.10 0.53 -0.14 -0.55 8.25 7.99 3h1qA1 ILE 265 HA -0.08 -0.01 0.28 -0.75 4.18 3.62 3h1qA1 ILE 265 HB -0.03 0.13 -0.02 -0.04 1.89 1.92 3h1qA1 ILE 265 HG12 0.06 -0.06 -0.21 -0.04 1.49 1.23 3h1qA1 ILE 265 HG13 -0.02 0.04 -0.12 -0.04 1.21 1.07 3h1qA1 ILE 265 HG23 0.06 0.02 -0.32 -0.04 0.93 0.65 3h1qA1 ILE 265 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 3h1qA1 ALA 266 H -0.08 0.52 -0.19 -0.55 8.40 8.10 3h1qA1 ALA 266 HA -0.02 -0.06 -0.11 -0.75 4.34 3.39 3h1qA1 ALA 266 HB3 -0.05 0.06 -0.14 -0.04 1.41 1.23 3h1qA1 LEU 267 H -0.22 0.30 -0.97 -0.55 8.37 6.93 3h1qA1 LEU 267 HA -0.08 0.03 0.20 -0.75 4.35 3.74 3h1qA1 LEU 267 HB2 -0.43 0.27 0.07 -0.04 1.64 1.51 3h1qA1 LEU 267 HB3 -0.21 -0.07 -0.00 -0.04 1.64 1.31 3h1qA1 LEU 267 HG -0.15 0.21 -0.04 -0.04 1.64 1.62 3h1qA1 LEU 267 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 3h1qA1 LEU 267 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 3h1qA1 PHE 268 H -0.08 0.79 -0.37 -0.55 8.34 8.12 3h1qA1 PHE 268 HA -0.00 0.14 0.63 -0.75 4.62 4.63 3h1qA1 PHE 268 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 3h1qA1 PHE 268 HB3 -0.01 -0.06 -0.11 -0.04 3.06 2.84 3h1qA1 PHE 268 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.13 3h1qA1 PHE 268 HE2 -0.01 -0.08 -0.14 -0.04 7.38 7.11 3h1qA1 PHE 268 HZ -0.02 -0.01 -0.17 -0.04 7.32 7.09 3h1qA1 GLY 269 H 0.12 0.15 -0.08 -0.55 8.43 8.08 3h1qA1 GLY 269 HA2 0.07 -0.01 0.17 -0.51 4.01 3.73 3h1qA1 GLY 269 HA3 0.06 0.06 0.21 -0.51 4.01 3.83