============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 57 0.900 63.219 28.223 63.364 -99.200 -91.000 HIS 62 0.900 49.883 29.873 67.061 -99.200 -91.000 PHE 63 1.000 58.540 35.218 65.566 -99.200 -91.000 HIS 83 0.900 60.284 42.126 83.022 -99.200 -91.000 TRP 87 1.040 61.864 40.976 78.797 -99.200 -91.000 TRP6 87 1.020 60.062 39.927 77.680 -99.200 -91.000 HIS 88 0.900 63.369 48.830 76.093 -99.200 -91.000 PHE 91 1.000 62.850 42.183 72.104 -99.200 -91.000 TYR 96 0.840 71.511 49.220 67.733 -99.200 -91.000 HIS 121 0.900 69.091 43.509 61.476 -99.200 -91.000 TYR 130 0.840 47.057 35.428 64.828 -99.200 -91.000 TYR 131 0.840 51.993 40.851 61.219 -99.200 -91.000 PHE 141 1.000 53.193 53.002 75.413 -99.200 -91.000 TYR 169 0.840 46.469 46.313 60.523 -99.200 -91.000 HIS 177 0.900 47.866 48.147 56.232 -99.200 -91.000 PHE 179 1.000 51.728 45.304 60.986 -99.200 -91.000 TYR 182 0.840 61.703 39.366 51.152 -99.200 -91.000 TYR 190 0.840 63.795 26.791 58.746 -99.200 -91.000 PHE 209 1.000 79.767 49.628 61.070 -99.200 -91.000 PHE 250 1.000 80.015 43.639 37.515 -99.200 -91.000 HIS 253 0.900 81.548 36.764 34.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hinA1 ALA 9 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 3hinA1 ALA 9 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.36 3hinA1 ALA 10 H 0.02 0.11 0.02 -0.55 8.40 8.01 3hinA1 ALA 10 HA 0.03 -0.09 0.36 -0.75 4.34 3.89 3hinA1 ALA 10 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 3hinA1 THR 11 H 0.03 0.09 0.10 -0.55 8.28 7.95 3hinA1 THR 11 HA 0.03 0.13 0.58 -0.75 4.39 4.37 3hinA1 THR 11 HB 0.04 0.03 -0.12 -0.04 4.32 4.23 3hinA1 THR 11 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 3hinA1 ILE 12 H 0.02 0.08 0.12 -0.55 8.25 7.92 3hinA1 ILE 12 HA 0.00 0.16 0.59 -0.75 4.18 4.18 3hinA1 ILE 12 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 3hinA1 ILE 12 HG12 0.01 -0.01 0.04 -0.04 1.49 1.50 3hinA1 ILE 12 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 3hinA1 ILE 12 HG23 0.00 0.07 -0.04 -0.04 0.93 0.92 3hinA1 ILE 12 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 3hinA1 ALA 13 H -0.01 0.15 0.12 -0.55 8.40 8.12 3hinA1 ALA 13 HA -0.02 -0.04 0.34 -0.75 4.34 3.87 3hinA1 ALA 13 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 3hinA1 ASP 14 H -0.02 0.40 0.19 -0.55 8.40 8.43 3hinA1 ASP 14 HA -0.01 0.27 0.77 -0.75 4.63 4.90 3hinA1 ASP 14 HB2 -0.00 0.07 0.08 -0.04 2.71 2.81 3hinA1 ASP 14 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.60 3hinA1 PRO 15 HA -0.02 0.10 0.32 -0.51 4.44 4.32 3hinA1 PRO 15 HB2 -0.01 0.08 0.01 -0.04 2.28 2.31 3hinA1 PRO 15 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 3hinA1 PRO 15 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 3hinA1 PRO 15 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 3hinA1 PRO 15 HD2 -0.01 0.17 0.05 -0.04 3.68 3.85 3hinA1 PRO 15 HD3 -0.01 0.14 -0.25 -0.04 3.65 3.49 3hinA1 SER 16 H -0.01 0.04 -0.51 -0.55 8.46 7.43 3hinA1 SER 16 HA -0.01 0.17 0.50 -0.75 4.49 4.39 3hinA1 SER 16 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 3hinA1 SER 16 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 3hinA1 THR 17 H -0.02 0.48 -0.27 -0.55 8.28 7.91 3hinA1 THR 17 HA -0.03 0.22 0.60 -0.75 4.39 4.43 3hinA1 THR 17 HB -0.04 -0.11 0.11 -0.04 4.32 4.24 3hinA1 THR 17 HG23 -0.02 -0.04 -0.01 -0.04 1.22 1.11 3hinA1 LEU 18 H -0.03 0.49 -0.43 -0.55 8.37 7.84 3hinA1 LEU 18 HA -0.07 0.20 0.91 -0.75 4.35 4.64 3hinA1 LEU 18 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 3hinA1 LEU 18 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 3hinA1 LEU 18 HG -0.05 -0.12 -0.36 -0.04 1.64 1.07 3hinA1 LEU 18 HD13 -0.04 0.00 -0.28 -0.04 0.93 0.57 3hinA1 LEU 18 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.70 3hinA1 VAL 19 H -0.07 0.59 0.27 -0.55 8.24 8.49 3hinA1 VAL 19 HA -0.01 0.19 0.82 -0.75 4.13 4.38 3hinA1 VAL 19 HB -0.04 -0.06 0.13 -0.04 2.12 2.12 3hinA1 VAL 19 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 3hinA1 VAL 19 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.78 3hinA1 VAL 20 H 0.01 0.22 0.08 -0.55 8.24 8.01 3hinA1 VAL 20 HA 0.05 0.36 0.86 -0.75 4.13 4.65 3hinA1 VAL 20 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 3hinA1 VAL 20 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 3hinA1 VAL 20 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 3hinA1 ASP 21 H 0.08 0.61 0.40 -0.55 8.40 8.94 3hinA1 ASP 21 HA 0.04 0.20 0.88 -0.75 4.63 4.99 3hinA1 ASP 21 HB2 0.06 -0.03 -0.16 -0.04 2.71 2.54 3hinA1 ASP 21 HB3 0.07 -0.03 -0.11 -0.04 2.70 2.59 3hinA1 THR 22 H 0.03 0.26 0.13 -0.55 8.28 8.15 3hinA1 THR 22 HA 0.03 0.27 0.88 -0.75 4.39 4.82 3hinA1 THR 22 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 3hinA1 THR 22 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.01 3hinA1 VAL 23 H 0.02 0.75 0.16 -0.55 8.24 8.61 3hinA1 VAL 23 HA 0.02 0.12 0.96 -0.75 4.13 4.48 3hinA1 VAL 23 HB 0.00 0.01 0.13 -0.04 2.12 2.23 3hinA1 VAL 23 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 3hinA1 VAL 23 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.83 3hinA1 GLY 24 H 0.01 0.12 0.04 -0.55 8.43 8.05 3hinA1 GLY 24 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 3hinA1 GLY 24 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 3hinA1 PRO 25 HA 0.00 0.26 0.63 -0.51 4.44 4.82 3hinA1 PRO 25 HB2 0.00 -0.02 0.24 -0.04 2.28 2.46 3hinA1 PRO 25 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 3hinA1 PRO 25 HG2 -0.01 0.04 -0.10 -0.04 2.03 1.91 3hinA1 PRO 25 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3hinA1 PRO 25 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 3hinA1 PRO 25 HD3 -0.01 0.02 0.19 -0.04 3.65 3.82 3hinA1 VAL 26 H -0.00 0.45 -0.51 -0.55 8.24 7.62 3hinA1 VAL 26 HA 0.00 0.30 0.97 -0.75 4.13 4.65 3hinA1 VAL 26 HB -0.02 -0.01 0.09 -0.04 2.12 2.13 3hinA1 VAL 26 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.53 3hinA1 VAL 26 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 3hinA1 LEU 27 H 0.02 0.64 0.31 -0.55 8.37 8.80 3hinA1 LEU 27 HA 0.03 0.14 0.85 -0.75 4.35 4.62 3hinA1 LEU 27 HB2 0.03 0.00 0.11 -0.04 1.64 1.73 3hinA1 LEU 27 HB3 0.03 -0.00 0.24 -0.04 1.64 1.87 3hinA1 LEU 27 HG 0.04 -0.02 -0.21 -0.04 1.64 1.41 3hinA1 LEU 27 HD13 0.03 0.02 -0.03 -0.04 0.93 0.90 3hinA1 LEU 27 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 3hinA1 THR 28 H 0.07 0.65 0.35 -0.55 8.28 8.80 3hinA1 THR 28 HA 0.12 0.28 1.25 -0.75 4.39 5.28 3hinA1 THR 28 HB 0.19 -0.03 -0.02 -0.04 4.32 4.42 3hinA1 THR 28 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 3hinA1 ILE 29 H 0.27 0.70 0.35 -0.55 8.25 9.01 3hinA1 ILE 29 HA 0.07 0.16 0.92 -0.75 4.18 4.57 3hinA1 ILE 29 HB 0.08 -0.01 0.17 -0.04 1.89 2.09 3hinA1 ILE 29 HG12 0.04 0.02 -0.22 -0.04 1.49 1.28 3hinA1 ILE 29 HG13 0.07 0.00 -0.48 -0.04 1.21 0.76 3hinA1 ILE 29 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 3hinA1 ILE 29 HD13 0.03 0.01 -0.17 -0.04 0.88 0.72 3hinA1 GLY 30 H -0.05 0.70 0.25 -0.55 8.43 8.79 3hinA1 GLY 30 HA2 -0.80 0.25 0.73 -0.51 4.01 3.67 3hinA1 GLY 30 HA3 -0.54 -0.02 0.27 -0.51 4.01 3.22 3hinA1 LEU 31 H -0.28 0.74 0.52 -0.55 8.37 8.80 3hinA1 LEU 31 HA -0.14 0.09 0.65 -0.75 4.35 4.19 3hinA1 LEU 31 HB2 -0.29 0.07 0.34 -0.04 1.64 1.72 3hinA1 LEU 31 HB3 -0.20 -0.07 0.09 -0.04 1.64 1.41 3hinA1 LEU 31 HG -0.21 -0.06 0.04 -0.04 1.64 1.37 3hinA1 LEU 31 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.72 3hinA1 LEU 31 HD23 -0.64 0.02 -0.03 -0.04 0.89 0.20 3hinA1 ASN 32 H -0.09 0.52 0.18 -0.55 8.53 8.59 3hinA1 ASN 32 HA -0.07 0.11 0.76 -0.75 4.76 4.81 3hinA1 ASN 32 HB2 -0.07 0.03 -0.36 -0.04 2.88 2.44 3hinA1 ASN 32 HB3 -0.05 0.06 -0.45 -0.04 2.79 2.31 3hinA1 ASN 32 HD21 -0.02 -0.08 -0.00 -0.04 7.03 6.89 3hinA1 ASN 32 HD22 -0.03 0.21 -0.10 -0.04 7.74 7.78 3hinA1 ARG 33 H -0.06 0.18 -0.17 -0.55 8.46 7.86 3hinA1 ARG 33 HA -0.02 0.23 0.68 -0.75 4.34 4.48 3hinA1 ARG 33 HB2 -0.03 -0.08 0.14 -0.04 1.90 1.89 3hinA1 ARG 33 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.84 3hinA1 ARG 33 HG2 -0.02 0.11 0.04 -0.04 1.67 1.76 3hinA1 ARG 33 HG3 -0.04 0.01 -0.23 -0.04 1.67 1.37 3hinA1 ARG 33 HD2 -0.02 -0.09 0.00 -0.04 3.22 3.07 3hinA1 ARG 33 HD3 -0.01 0.31 -0.00 -0.04 3.22 3.48 3hinA1 PRO 34 HA 0.01 0.05 0.38 -0.51 4.44 4.38 3hinA1 PRO 34 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 3hinA1 PRO 34 HB3 0.00 0.17 -0.02 -0.04 2.02 2.12 3hinA1 PRO 34 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 3hinA1 PRO 34 HG3 -0.01 0.09 -0.04 -0.04 2.03 2.03 3hinA1 PRO 34 HD2 -0.02 0.27 -0.23 -0.04 3.68 3.66 3hinA1 PRO 34 HD3 -0.03 0.09 -0.17 -0.04 3.65 3.50 3hinA1 LYS 35 H 0.00 0.16 -0.26 -0.55 8.42 7.77 3hinA1 LYS 35 HA 0.01 0.10 0.38 -0.75 4.32 4.07 3hinA1 LYS 35 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.81 3hinA1 LYS 35 HB3 0.00 0.05 0.05 -0.04 1.79 1.85 3hinA1 LYS 35 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 3hinA1 LYS 35 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 3hinA1 LYS 35 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3hinA1 LYS 35 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3hinA1 LYS 35 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3hinA1 LYS 35 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 3hinA1 LYS 36 H -0.00 0.21 -0.34 -0.55 8.42 7.73 3hinA1 LYS 36 HA -0.01 0.26 0.71 -0.75 4.32 4.54 3hinA1 LYS 36 HB2 0.00 -0.06 0.20 -0.04 1.87 1.97 3hinA1 LYS 36 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 3hinA1 LYS 36 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 3hinA1 LYS 36 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 3hinA1 LYS 36 HD2 0.00 -0.01 -0.12 -0.04 1.69 1.52 3hinA1 LYS 36 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3hinA1 LYS 36 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 3hinA1 LYS 36 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 3hinA1 ARG 37 H 0.01 0.55 -0.24 -0.55 8.46 8.22 3hinA1 ARG 37 HA 0.06 0.05 0.29 -0.75 4.34 3.99 3hinA1 ARG 37 HB2 -0.10 0.06 -0.18 -0.04 1.90 1.64 3hinA1 ARG 37 HB3 -0.23 -0.07 0.05 -0.04 1.80 1.51 3hinA1 ARG 37 HG2 -0.11 0.05 -0.01 -0.04 1.67 1.55 3hinA1 ARG 37 HG3 -0.09 0.02 -0.23 -0.04 1.67 1.33 3hinA1 ARG 37 HD2 -0.83 -0.07 -0.03 -0.04 3.22 2.25 3hinA1 ARG 37 HD3 -0.25 0.04 -0.04 -0.04 3.22 2.93 3hinA1 ASN 38 H -0.01 0.56 -0.38 -0.55 8.53 8.15 3hinA1 ASN 38 HA -0.05 -0.11 0.18 -0.75 4.76 4.03 3hinA1 ASN 38 HB2 -0.08 0.13 -0.53 -0.04 2.88 2.36 3hinA1 ASN 38 HB3 -0.16 -0.01 0.17 -0.04 2.79 2.75 3hinA1 ASN 38 HD21 -0.06 0.18 0.14 -0.04 7.03 7.25 3hinA1 ASN 38 HD22 -0.09 0.39 0.01 -0.04 7.74 8.01 3hinA1 ALA 39 H -0.01 0.48 -0.42 -0.55 8.40 7.90 3hinA1 ALA 39 HA 0.03 0.15 0.56 -0.75 4.34 4.32 3hinA1 ALA 39 HB3 0.03 -0.02 0.02 -0.04 1.41 1.39 3hinA1 LEU 40 H 0.11 0.33 0.16 -0.55 8.37 8.42 3hinA1 LEU 40 HA -0.00 0.09 0.49 -0.75 4.35 4.17 3hinA1 LEU 40 HB2 0.44 -0.14 -0.08 -0.04 1.64 1.83 3hinA1 LEU 40 HB3 -0.14 0.03 0.01 -0.04 1.64 1.50 3hinA1 LEU 40 HG 0.10 -0.07 0.03 -0.04 1.64 1.66 3hinA1 LEU 40 HD13 0.22 -0.01 -0.20 -0.04 0.93 0.89 3hinA1 LEU 40 HD23 -0.08 0.07 -0.05 -0.04 0.89 0.78 3hinA1 ASN 41 H 0.02 0.18 0.25 -0.55 8.53 8.43 3hinA1 ASN 41 HA 0.35 0.18 0.51 -0.75 4.76 5.04 3hinA1 ASN 41 HB2 0.11 -0.01 0.19 -0.04 2.88 3.13 3hinA1 ASN 41 HB3 0.10 0.13 -0.04 -0.04 2.79 2.94 3hinA1 ASN 41 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 3hinA1 ASN 41 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 3hinA1 ASP 42 H 0.21 0.26 0.15 -0.55 8.40 8.47 3hinA1 ASP 42 HA 0.22 0.10 0.14 -0.75 4.63 4.34 3hinA1 ASP 42 HB2 0.13 0.04 0.10 -0.04 2.71 2.94 3hinA1 ASP 42 HB3 0.16 0.05 0.03 -0.04 2.70 2.90 3hinA1 GLY 43 H 0.04 0.09 -0.14 -0.55 8.43 7.88 3hinA1 GLY 43 HA2 -0.01 0.28 0.35 -0.51 4.01 4.12 3hinA1 GLY 43 HA3 0.00 0.12 0.30 -0.51 4.01 3.92 3hinA1 LEU 44 H -0.03 0.08 -0.25 -0.55 8.37 7.63 3hinA1 LEU 44 HA -0.06 0.17 0.47 -0.75 4.35 4.17 3hinA1 LEU 44 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 3hinA1 LEU 44 HB3 -0.08 -0.17 0.20 -0.04 1.64 1.55 3hinA1 LEU 44 HG -0.09 0.05 -0.04 -0.04 1.64 1.53 3hinA1 LEU 44 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.81 3hinA1 LEU 44 HD23 -0.15 -0.01 -0.30 -0.04 0.89 0.38 3hinA1 MET 45 H -0.21 0.45 -0.06 -0.55 8.47 8.11 3hinA1 MET 45 HA -0.33 0.06 0.33 -0.75 4.52 3.81 3hinA1 MET 45 HB2 -0.50 0.04 0.06 -0.04 2.15 1.72 3hinA1 MET 45 HB3 -0.79 0.04 -0.03 -0.04 2.03 1.21 3hinA1 MET 45 HG2 -0.68 -0.07 0.03 -0.04 2.63 1.87 3hinA1 MET 45 HG3 -2.35 -0.05 -0.09 -0.04 2.56 0.04 3hinA1 MET 45 HE3 -1.63 0.01 0.00 -0.04 2.10 0.43 3hinA1 ALA 46 H -0.11 0.48 -0.23 -0.55 8.40 7.99 3hinA1 ALA 46 HA -0.09 0.07 0.46 -0.75 4.34 4.03 3hinA1 ALA 46 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.24 3hinA1 ALA 47 H -0.06 0.50 -0.17 -0.55 8.40 8.12 3hinA1 ALA 47 HA -0.03 0.00 0.41 -0.75 4.34 3.97 3hinA1 ALA 47 HB3 -0.04 -0.02 -0.10 -0.04 1.41 1.22 3hinA1 LEU 48 H -0.09 0.64 -0.15 -0.55 8.37 8.22 3hinA1 LEU 48 HA -0.04 0.01 0.44 -0.75 4.35 4.01 3hinA1 LEU 48 HB2 -0.10 -0.03 -0.00 -0.04 1.64 1.47 3hinA1 LEU 48 HB3 -0.13 0.13 0.13 -0.04 1.64 1.73 3hinA1 LEU 48 HG -0.02 0.07 -0.28 -0.04 1.64 1.38 3hinA1 LEU 48 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 3hinA1 LEU 48 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 3hinA1 LYS 49 H -0.09 0.56 -0.05 -0.55 8.42 8.28 3hinA1 LYS 49 HA -0.02 0.06 0.37 -0.75 4.32 3.97 3hinA1 LYS 49 HB2 -0.09 -0.01 0.14 -0.04 1.87 1.87 3hinA1 LYS 49 HB3 -0.05 0.09 0.12 -0.04 1.79 1.92 3hinA1 LYS 49 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 3hinA1 LYS 49 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.44 3hinA1 LYS 49 HD2 -0.04 -0.04 -0.13 -0.04 1.69 1.43 3hinA1 LYS 49 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.53 3hinA1 LYS 49 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 3hinA1 LYS 49 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.88 3hinA1 ASP 50 H -0.03 0.45 -0.28 -0.55 8.40 7.99 3hinA1 ASP 50 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 3hinA1 ASP 50 HB2 -0.02 0.16 0.19 -0.04 2.71 3.00 3hinA1 ASP 50 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.58 3hinA1 CYS 51 H -0.01 0.40 -0.12 -0.55 8.50 8.22 3hinA1 CYS 51 HA 0.01 -0.00 0.34 -0.75 4.58 4.17 3hinA1 CYS 51 HB2 0.00 0.11 0.08 -0.04 2.97 3.12 3hinA1 CYS 51 HB3 0.01 -0.04 -0.09 -0.04 2.97 2.82 3hinA1 LEU 52 H 0.01 0.40 -0.32 -0.55 8.37 7.91 3hinA1 LEU 52 HA 0.03 0.08 0.69 -0.75 4.35 4.40 3hinA1 LEU 52 HB2 0.03 0.01 0.01 -0.04 1.64 1.65 3hinA1 LEU 52 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 3hinA1 LEU 52 HG 0.02 0.06 -0.08 -0.04 1.64 1.59 3hinA1 LEU 52 HD13 0.03 -0.02 -0.25 -0.04 0.93 0.65 3hinA1 LEU 52 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3hinA1 THR 53 H 0.01 0.53 -0.42 -0.55 8.28 7.86 3hinA1 THR 53 HA 0.03 0.04 0.91 -0.75 4.39 4.62 3hinA1 THR 53 HB 0.01 0.04 0.13 -0.04 4.32 4.47 3hinA1 THR 53 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.11 3hinA1 ASP 54 H 0.03 0.12 0.09 -0.55 8.40 8.09 3hinA1 ASP 54 HA 0.02 -0.01 0.29 -0.75 4.63 4.17 3hinA1 ASP 54 HB2 0.01 0.18 -0.18 -0.04 2.71 2.68 3hinA1 ASP 54 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 3hinA1 ILE 55 H 0.03 0.03 -0.20 -0.55 8.25 7.56 3hinA1 ILE 55 HA 0.02 0.16 0.33 -0.75 4.18 3.93 3hinA1 ILE 55 HB 0.03 -0.09 0.07 -0.04 1.89 1.86 3hinA1 ILE 55 HG12 0.03 0.22 -0.00 -0.04 1.49 1.70 3hinA1 ILE 55 HG13 0.03 -0.03 -0.22 -0.04 1.21 0.95 3hinA1 ILE 55 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 3hinA1 ILE 55 HD13 0.04 -0.03 -0.00 -0.04 0.88 0.85 3hinA1 PRO 56 HA 0.01 0.03 0.26 -0.51 4.44 4.23 3hinA1 PRO 56 HB2 0.01 -0.11 0.00 -0.04 2.28 2.15 3hinA1 PRO 56 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 3hinA1 PRO 56 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3hinA1 PRO 56 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 3hinA1 PRO 56 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 3hinA1 PRO 56 HD3 0.02 0.28 0.28 -0.04 3.65 4.19 3hinA1 ASP 57 H 0.01 0.07 0.16 -0.55 8.40 8.09 3hinA1 ASP 57 HA 0.01 0.20 0.38 -0.75 4.63 4.48 3hinA1 ASP 57 HB2 0.01 -0.08 0.14 -0.04 2.71 2.73 3hinA1 ASP 57 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 3hinA1 GLN 58 H 0.01 -0.01 -0.20 -0.55 8.47 7.72 3hinA1 GLN 58 HA 0.01 0.08 0.40 -0.75 4.36 4.10 3hinA1 GLN 58 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 3hinA1 GLN 58 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 3hinA1 GLN 58 HG2 0.01 0.10 -0.25 -0.04 2.40 2.22 3hinA1 GLN 58 HG3 0.01 0.00 -0.11 -0.04 2.39 2.25 3hinA1 GLN 58 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 3hinA1 GLN 58 HE22 0.01 0.04 -0.04 -0.04 7.69 7.67 3hinA1 ILE 59 H 0.01 0.41 -0.56 -0.55 8.25 7.56 3hinA1 ILE 59 HA 0.01 0.09 0.63 -0.75 4.18 4.16 3hinA1 ILE 59 HB 0.02 0.20 0.01 -0.04 1.89 2.08 3hinA1 ILE 59 HG12 0.02 -0.09 -0.13 -0.04 1.49 1.25 3hinA1 ILE 59 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 3hinA1 ILE 59 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3hinA1 ILE 59 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.55 3hinA1 ARG 60 H 0.01 0.78 0.44 -0.55 8.46 9.13 3hinA1 ARG 60 HA 0.02 0.19 0.90 -0.75 4.34 4.69 3hinA1 ARG 60 HB2 0.00 -0.05 0.13 -0.04 1.90 1.94 3hinA1 ARG 60 HB3 0.01 0.01 0.21 -0.04 1.80 1.99 3hinA1 ARG 60 HG2 0.01 0.07 -0.10 -0.04 1.67 1.61 3hinA1 ARG 60 HG3 0.01 -0.01 -0.35 -0.04 1.67 1.28 3hinA1 ARG 60 HD2 0.01 0.10 0.08 -0.04 3.22 3.36 3hinA1 ARG 60 HD3 0.01 -0.12 0.00 -0.04 3.22 3.07 3hinA1 ALA 61 H 0.01 0.31 0.32 -0.55 8.40 8.50 3hinA1 ALA 61 HA 0.02 0.22 0.39 -0.75 4.34 4.23 3hinA1 ALA 61 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3hinA1 VAL 62 H 0.03 0.66 0.29 -0.55 8.24 8.67 3hinA1 VAL 62 HA 0.03 0.30 1.02 -0.75 4.13 4.73 3hinA1 VAL 62 HB 0.05 -0.04 0.10 -0.04 2.12 2.18 3hinA1 VAL 62 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 3hinA1 VAL 62 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 3hinA1 VAL 63 H 0.04 0.48 0.21 -0.55 8.24 8.42 3hinA1 VAL 63 HA 0.03 0.33 1.03 -0.75 4.13 4.76 3hinA1 VAL 63 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 3hinA1 VAL 63 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 3hinA1 VAL 63 HG23 -0.10 -0.01 -0.24 -0.04 0.95 0.55 3hinA1 ILE 64 H 0.11 0.63 0.31 -0.55 8.25 8.75 3hinA1 ILE 64 HA 0.20 0.26 1.15 -0.75 4.18 5.03 3hinA1 ILE 64 HB 0.19 -0.04 0.13 -0.04 1.89 2.12 3hinA1 ILE 64 HG12 0.07 0.03 -0.05 -0.04 1.49 1.50 3hinA1 ILE 64 HG13 0.08 -0.03 -0.21 -0.04 1.21 1.01 3hinA1 ILE 64 HG23 0.13 0.01 -0.07 -0.04 0.93 0.96 3hinA1 ILE 64 HD13 0.06 0.00 -0.10 -0.04 0.88 0.80 3hinA1 HIS 65 H 0.10 0.66 0.40 -0.55 8.41 9.02 3hinA1 HIS 65 HA 0.36 0.23 0.97 -0.75 4.63 5.44 3hinA1 HIS 65 HB2 0.22 -0.05 0.05 -0.04 3.26 3.44 3hinA1 HIS 65 HB3 0.24 -0.01 -0.36 -0.04 3.20 3.03 3hinA1 HIS 65 HD2 0.15 0.08 -0.26 -0.04 6.97 6.90 3hinA1 HIS 65 HE1 -0.12 -0.01 -0.16 -0.04 7.75 7.42 3hinA1 GLY 66 H 0.27 0.13 0.16 -0.55 8.43 8.45 3hinA1 GLY 66 HA2 -0.16 0.10 1.10 -0.51 4.01 4.54 3hinA1 GLY 66 HA3 0.00 0.25 0.44 -0.51 4.01 4.19 3hinA1 ILE 67 H -0.12 0.75 0.31 -0.55 8.25 8.64 3hinA1 ILE 67 HA -0.03 0.05 0.72 -0.75 4.18 4.17 3hinA1 ILE 67 HB -0.06 -0.04 0.14 -0.04 1.89 1.90 3hinA1 ILE 67 HG12 -0.17 0.05 -0.23 -0.04 1.49 1.10 3hinA1 ILE 67 HG13 -0.08 -0.01 -0.18 -0.04 1.21 0.90 3hinA1 ILE 67 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3hinA1 ILE 67 HD13 -0.05 0.00 -0.09 -0.04 0.88 0.70 3hinA1 GLY 68 H -0.01 0.12 0.11 -0.55 8.43 8.10 3hinA1 GLY 68 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 3hinA1 GLY 68 HA3 0.01 0.12 0.80 -0.51 4.01 4.43 3hinA1 ASP 69 H -0.03 0.13 0.13 -0.55 8.40 8.08 3hinA1 ASP 69 HA -0.13 0.15 0.61 -0.75 4.63 4.51 3hinA1 ASP 69 HB2 -0.42 0.01 0.07 -0.04 2.71 2.33 3hinA1 ASP 69 HB3 -0.36 -0.02 0.10 -0.04 2.70 2.38 3hinA1 HIS 70 H 0.00 0.16 -0.30 -0.55 8.41 7.72 3hinA1 HIS 70 HA 0.02 0.19 0.77 -0.75 4.63 4.86 3hinA1 HIS 70 HB2 -0.01 0.02 -0.14 -0.04 3.26 3.10 3hinA1 HIS 70 HB3 -0.02 0.05 -0.01 -0.04 3.20 3.18 3hinA1 HIS 70 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 3hinA1 HIS 70 HE1 0.15 0.06 -0.02 -0.04 7.75 7.90 3hinA1 PHE 71 H 0.20 0.51 0.13 -0.55 8.34 8.62 3hinA1 PHE 71 HA 0.01 0.03 0.75 -0.75 4.62 4.65 3hinA1 PHE 71 HB2 -0.02 -0.24 0.27 -0.04 3.15 3.13 3hinA1 PHE 71 HB3 -0.03 0.16 0.35 -0.04 3.06 3.49 3hinA1 PHE 71 HD2 0.02 -0.05 0.07 -0.04 7.28 7.28 3hinA1 PHE 71 HE2 0.02 0.05 -0.15 -0.04 7.38 7.25 3hinA1 PHE 71 HZ -0.01 0.02 -0.15 -0.04 7.32 7.14 3hinA1 SER 72 H 0.16 0.60 0.22 -0.55 8.46 8.90 3hinA1 SER 72 HA -0.07 0.31 0.37 -0.75 4.49 4.35 3hinA1 SER 72 HB2 -0.32 0.26 0.11 -0.04 3.95 3.95 3hinA1 SER 72 HB3 -0.11 -0.11 0.03 -0.04 3.93 3.69 3hinA1 ALA 73 H -0.02 0.61 0.04 -0.55 8.40 8.49 3hinA1 ALA 73 HA -0.01 0.01 0.68 -0.75 4.34 4.26 3hinA1 ALA 73 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 3hinA1 GLY 74 H 0.05 0.07 -0.37 -0.55 8.43 7.63 3hinA1 GLY 74 HA2 0.15 -0.09 0.32 -0.51 4.01 3.88 3hinA1 GLY 74 HA3 0.11 0.05 0.62 -0.51 4.01 4.27 3hinA1 LEU 75 H 0.11 0.01 0.24 -0.55 8.37 8.18 3hinA1 LEU 75 HA 0.23 0.12 0.29 -0.75 4.35 4.24 3hinA1 LEU 75 HB2 0.04 -0.10 0.13 -0.04 1.64 1.67 3hinA1 LEU 75 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 3hinA1 LEU 75 HG 0.00 0.08 -0.26 -0.04 1.64 1.42 3hinA1 LEU 75 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3hinA1 LEU 75 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.67 3hinA1 ASP 76 H 0.14 0.53 0.22 -0.55 8.40 8.74 3hinA1 ASP 76 HA 0.04 0.03 0.52 -0.75 4.63 4.47 3hinA1 ASP 76 HB2 0.07 0.16 -0.07 -0.04 2.71 2.84 3hinA1 ASP 76 HB3 0.07 -0.04 0.12 -0.04 2.70 2.81 3hinA1 LEU 77 H 0.02 0.22 0.25 -0.55 8.37 8.31 3hinA1 LEU 77 HA 0.01 0.11 0.32 -0.75 4.35 4.03 3hinA1 LEU 77 HB2 0.01 -0.01 0.13 -0.04 1.64 1.74 3hinA1 LEU 77 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 3hinA1 LEU 77 HG 0.02 0.15 0.10 -0.04 1.64 1.88 3hinA1 LEU 77 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3hinA1 LEU 77 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 3hinA1 SER 78 H 0.01 0.03 -0.18 -0.55 8.46 7.77 3hinA1 SER 78 HA 0.00 0.20 0.71 -0.75 4.49 4.65 3hinA1 SER 78 HB2 0.00 0.05 0.11 -0.04 3.95 4.08 3hinA1 SER 78 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 3hinA1 GLU 79 H 0.01 0.36 -0.51 -0.55 8.60 7.91 3hinA1 GLU 79 HA 0.00 0.26 0.86 -0.75 4.29 4.66 3hinA1 GLU 79 HB2 0.04 -0.02 -0.00 -0.04 2.09 2.06 3hinA1 GLU 79 HB3 0.03 -0.06 0.15 -0.04 1.99 2.06 3hinA1 GLU 79 HG2 0.01 0.10 -0.06 -0.04 2.34 2.36 3hinA1 GLU 79 HG3 0.02 -0.06 -0.37 -0.04 2.34 1.88 3hinA1 LEU 80 H -0.01 0.14 -0.24 -0.55 8.37 7.72 3hinA1 LEU 80 HA -0.05 -0.02 0.51 -0.75 4.35 4.03 3hinA1 LEU 80 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 3hinA1 LEU 80 HB3 -0.04 0.01 -0.17 -0.04 1.64 1.39 3hinA1 LEU 80 HG -0.04 -0.04 0.01 -0.04 1.64 1.53 3hinA1 LEU 80 HD13 -0.01 -0.06 0.08 -0.04 0.93 0.89 3hinA1 LEU 80 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 3hinA1 ARG 81 H -0.10 0.16 0.20 -0.55 8.46 8.16 3hinA1 ARG 81 HA -0.05 0.14 0.83 -0.75 4.34 4.51 3hinA1 ARG 81 HB2 -0.09 0.02 0.08 -0.04 1.90 1.86 3hinA1 ARG 81 HB3 -0.12 -0.02 -0.01 -0.04 1.80 1.61 3hinA1 ARG 81 HG2 -0.04 -0.00 0.10 -0.04 1.67 1.69 3hinA1 ARG 81 HG3 -0.04 0.03 -0.00 -0.04 1.67 1.61 3hinA1 ARG 81 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.09 3hinA1 ARG 81 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 3hinA1 GLU 82 H -0.04 0.16 0.09 -0.55 8.60 8.26 3hinA1 GLU 82 HA -0.05 0.07 0.51 -0.75 4.29 4.07 3hinA1 GLU 82 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.98 3hinA1 GLU 82 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 3hinA1 GLU 82 HG2 -0.03 -0.06 0.18 -0.04 2.34 2.39 3hinA1 GLU 82 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 3hinA1 ARG 83 H -0.04 0.26 0.15 -0.55 8.46 8.27 3hinA1 ARG 83 HA -0.04 0.08 0.80 -0.75 4.34 4.42 3hinA1 ARG 83 HB2 -0.08 0.04 0.01 -0.04 1.90 1.83 3hinA1 ARG 83 HB3 -0.06 -0.05 -0.13 -0.04 1.80 1.52 3hinA1 ARG 83 HG2 -0.09 0.03 -0.19 -0.04 1.67 1.38 3hinA1 ARG 83 HG3 -0.13 0.16 -0.63 -0.04 1.67 1.03 3hinA1 ARG 83 HD2 -0.28 0.02 -0.10 -0.04 3.22 2.82 3hinA1 ARG 83 HD3 -0.11 -0.05 -0.30 -0.04 3.22 2.72 3hinA1 ASP 84 H -0.02 0.11 0.15 -0.55 8.40 8.10 3hinA1 ASP 84 HA -0.02 0.23 0.70 -0.75 4.63 4.79 3hinA1 ASP 84 HB2 -0.01 0.02 0.20 -0.04 2.71 2.89 3hinA1 ASP 84 HB3 -0.01 0.11 0.13 -0.04 2.70 2.88 3hinA1 ALA 85 H -0.01 0.21 0.17 -0.55 8.40 8.22 3hinA1 ALA 85 HA -0.01 0.13 0.40 -0.75 4.34 4.10 3hinA1 ALA 85 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3hinA1 THR 86 H -0.01 0.08 -0.16 -0.55 8.28 7.65 3hinA1 THR 86 HA -0.00 0.12 0.36 -0.75 4.39 4.11 3hinA1 THR 86 HB -0.00 -0.05 0.08 -0.04 4.32 4.31 3hinA1 THR 86 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 3hinA1 GLU 87 H -0.01 0.00 -0.23 -0.55 8.60 7.82 3hinA1 GLU 87 HA 0.00 0.07 0.38 -0.75 4.29 3.99 3hinA1 GLU 87 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.13 3hinA1 GLU 87 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 3hinA1 GLU 87 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 3hinA1 GLU 87 HG3 -0.01 -0.10 0.07 -0.04 2.34 2.26 3hinA1 GLY 88 H -0.01 0.67 -0.22 -0.55 8.43 8.32 3hinA1 GLY 88 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 3hinA1 GLY 88 HA3 -0.01 0.09 0.23 -0.51 4.01 3.80 3hinA1 LEU 89 H -0.01 0.46 -0.22 -0.55 8.37 8.05 3hinA1 LEU 89 HA -0.03 0.03 0.62 -0.75 4.35 4.22 3hinA1 LEU 89 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 3hinA1 LEU 89 HB3 -0.01 0.15 0.24 -0.04 1.64 1.98 3hinA1 LEU 89 HG -0.01 0.01 -0.26 -0.04 1.64 1.33 3hinA1 LEU 89 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3hinA1 LEU 89 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3hinA1 VAL 90 H 0.00 0.59 0.04 -0.55 8.24 8.32 3hinA1 VAL 90 HA -0.01 0.02 0.43 -0.75 4.13 3.82 3hinA1 VAL 90 HB 0.02 0.07 0.19 -0.04 2.12 2.36 3hinA1 VAL 90 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 3hinA1 VAL 90 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 3hinA1 HIS 91 H 0.07 0.64 -0.11 -0.55 8.41 8.47 3hinA1 HIS 91 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 3hinA1 HIS 91 HB2 -0.07 0.02 0.05 -0.04 3.26 3.23 3hinA1 HIS 91 HB3 -0.13 0.04 0.11 -0.04 3.20 3.18 3hinA1 HIS 91 HD2 0.03 -0.00 0.00 -0.04 6.97 6.96 3hinA1 HIS 91 HE1 -0.85 -0.05 -0.07 -0.04 7.75 6.75 3hinA1 SER 92 H -0.08 0.62 -0.05 -0.55 8.46 8.41 3hinA1 SER 92 HA -0.29 -0.02 0.60 -0.75 4.49 4.03 3hinA1 SER 92 HB2 -0.10 -0.01 0.22 -0.04 3.95 4.02 3hinA1 SER 92 HB3 -0.15 0.10 0.22 -0.04 3.93 4.05 3hinA1 GLN 93 H -0.14 0.63 -0.16 -0.55 8.47 8.25 3hinA1 GLN 93 HA -0.25 -0.02 0.42 -0.75 4.36 3.75 3hinA1 GLN 93 HB2 -0.05 0.13 0.19 -0.04 2.15 2.38 3hinA1 GLN 93 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.93 3hinA1 GLN 93 HG2 -0.12 0.07 0.08 -0.04 2.40 2.39 3hinA1 GLN 93 HG3 -0.04 -0.04 -0.02 -0.04 2.39 2.25 3hinA1 GLN 93 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 3hinA1 GLN 93 HE22 -0.25 -0.03 -0.07 -0.04 7.69 7.31 3hinA1 THR 94 H -0.03 0.56 -0.05 -0.55 8.28 8.21 3hinA1 THR 94 HA 0.03 0.02 0.53 -0.75 4.39 4.21 3hinA1 THR 94 HB 0.00 0.20 0.24 -0.04 4.32 4.72 3hinA1 THR 94 HG23 0.22 -0.03 -0.11 -0.04 1.22 1.25 3hinA1 TRP 95 H 0.13 0.50 -0.16 -0.55 7.97 7.90 3hinA1 TRP 95 HA -0.31 -0.02 0.42 -0.75 4.62 3.96 3hinA1 TRP 95 HB2 -0.20 0.22 0.22 -0.04 3.23 3.42 3hinA1 TRP 95 HB3 -0.34 -0.09 0.05 -0.04 3.23 2.81 3hinA1 TRP 95 HD1 -0.36 0.00 -0.10 -0.04 7.22 6.72 3hinA1 TRP 95 HE1 -0.03 -0.07 -0.10 -0.04 10.20 9.96 3hinA1 TRP 95 HE3 -0.07 0.01 -0.02 -0.04 7.59 7.47 3hinA1 TRP 95 HZ2 0.06 -0.12 -0.29 -0.04 7.44 7.05 3hinA1 TRP 95 HZ3 0.08 -0.12 -0.05 -0.04 7.13 7.01 3hinA1 TRP 95 HH2 0.04 -0.02 -0.24 -0.04 7.19 6.93 3hinA1 HIS 96 H 0.15 0.52 -0.09 -0.55 8.41 8.45 3hinA1 HIS 96 HA 0.10 -0.03 0.36 -0.75 4.63 4.30 3hinA1 HIS 96 HB2 0.06 0.17 0.17 -0.04 3.26 3.62 3hinA1 HIS 96 HB3 0.09 -0.02 -0.00 -0.04 3.20 3.22 3hinA1 HIS 96 HD2 0.13 -0.05 -0.02 -0.04 6.97 6.98 3hinA1 HIS 96 HE1 0.08 -0.03 -0.10 -0.04 7.75 7.66 3hinA1 ARG 97 H 0.07 0.49 -0.29 -0.55 8.46 8.18 3hinA1 ARG 97 HA 0.09 0.04 0.29 -0.75 4.34 4.00 3hinA1 ARG 97 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 3hinA1 ARG 97 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 3hinA1 ARG 97 HG2 0.05 0.25 0.03 -0.04 1.67 1.96 3hinA1 ARG 97 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.57 3hinA1 ARG 97 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 3hinA1 ARG 97 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 3hinA1 VAL 98 H -0.11 0.33 -0.21 -0.55 8.24 7.70 3hinA1 VAL 98 HA -0.07 0.07 0.46 -0.75 4.13 3.84 3hinA1 VAL 98 HB -0.58 0.10 0.16 -0.04 2.12 1.77 3hinA1 VAL 98 HG13 -0.18 -0.03 -0.14 -0.04 0.97 0.58 3hinA1 VAL 98 HG23 -0.30 0.01 -0.02 -0.04 0.95 0.60 3hinA1 PHE 99 H -0.15 0.45 -0.07 -0.55 8.34 8.03 3hinA1 PHE 99 HA -0.04 0.02 0.37 -0.75 4.62 4.22 3hinA1 PHE 99 HB2 0.00 0.05 0.08 -0.04 3.15 3.25 3hinA1 PHE 99 HB3 -0.04 0.01 0.05 -0.04 3.06 3.04 3hinA1 PHE 99 HD2 -0.00 0.07 -0.09 -0.04 7.28 7.21 3hinA1 PHE 99 HE2 0.05 -0.11 -0.01 -0.04 7.38 7.27 3hinA1 PHE 99 HZ 0.04 -0.09 -0.02 -0.04 7.32 7.21 3hinA1 ASP 100 H 0.15 0.51 -0.30 -0.55 8.40 8.21 3hinA1 ASP 100 HA 0.17 0.01 0.51 -0.75 4.63 4.57 3hinA1 ASP 100 HB2 0.14 0.16 0.10 -0.04 2.71 3.07 3hinA1 ASP 100 HB3 0.25 -0.02 -0.05 -0.04 2.70 2.83 3hinA1 LYS 101 H 0.10 0.41 -0.33 -0.55 8.42 8.04 3hinA1 LYS 101 HA 0.11 0.06 0.34 -0.75 4.32 4.07 3hinA1 LYS 101 HB2 0.05 0.06 0.02 -0.04 1.87 1.96 3hinA1 LYS 101 HB3 0.05 0.06 0.05 -0.04 1.79 1.92 3hinA1 LYS 101 HG2 0.05 0.20 0.13 -0.04 1.46 1.80 3hinA1 LYS 101 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 3hinA1 LYS 101 HD2 0.06 0.07 0.00 -0.04 1.69 1.78 3hinA1 LYS 101 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.56 3hinA1 LYS 101 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.87 3hinA1 LYS 101 HE3 0.03 0.06 -0.08 -0.04 2.99 2.95 3hinA1 ILE 102 H 0.08 0.16 -0.43 -0.55 8.25 7.51 3hinA1 ILE 102 HA 0.00 0.09 0.73 -0.75 4.18 4.24 3hinA1 ILE 102 HB -0.05 0.08 0.13 -0.04 1.89 2.01 3hinA1 ILE 102 HG12 0.05 0.00 -0.12 -0.04 1.49 1.38 3hinA1 ILE 102 HG13 0.15 0.04 -0.01 -0.04 1.21 1.35 3hinA1 ILE 102 HG23 -0.17 0.03 -0.32 -0.04 0.93 0.43 3hinA1 ILE 102 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 3hinA1 GLN 103 H -0.09 0.46 0.14 -0.55 8.47 8.43 3hinA1 GLN 103 HA -0.25 0.23 0.45 -0.75 4.36 4.04 3hinA1 GLN 103 HB2 -0.26 -0.05 0.18 -0.04 2.15 1.97 3hinA1 GLN 103 HB3 -0.56 -0.07 0.16 -0.04 2.02 1.51 3hinA1 GLN 103 HG2 -1.24 0.02 -0.17 -0.04 2.40 0.97 3hinA1 GLN 103 HG3 -0.35 0.09 0.09 -0.04 2.39 2.18 3hinA1 GLN 103 HE21 -0.04 -0.10 -0.03 -0.04 6.97 6.77 3hinA1 GLN 103 HE22 -0.20 0.07 -0.00 -0.04 7.69 7.52 3hinA1 TYR 104 H 0.00 0.57 -0.22 -0.55 8.29 8.09 3hinA1 TYR 104 HA 0.05 0.18 0.57 -0.75 4.56 4.60 3hinA1 TYR 104 HB2 0.04 0.07 0.05 -0.04 3.06 3.18 3hinA1 TYR 104 HB3 0.03 -0.09 0.11 -0.04 2.98 2.99 3hinA1 TYR 104 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 3hinA1 TYR 104 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 3hinA1 CYS 105 H 0.12 0.41 -0.73 -0.55 8.50 7.75 3hinA1 CYS 105 HA 0.10 -0.04 0.46 -0.75 4.58 4.35 3hinA1 CYS 105 HB2 0.09 0.20 0.23 -0.04 2.97 3.45 3hinA1 CYS 105 HB3 0.20 0.13 0.07 -0.04 2.97 3.33 3hinA1 ARG 106 H 0.08 0.06 0.18 -0.55 8.46 8.22 3hinA1 ARG 106 HA 0.09 0.13 0.33 -0.75 4.34 4.14 3hinA1 ARG 106 HB2 0.08 -0.06 0.12 -0.04 1.90 2.01 3hinA1 ARG 106 HB3 0.08 -0.03 0.12 -0.04 1.80 1.94 3hinA1 ARG 106 HG2 0.06 -0.04 0.09 -0.04 1.67 1.74 3hinA1 ARG 106 HG3 0.05 0.09 -0.14 -0.04 1.67 1.63 3hinA1 ARG 106 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3hinA1 ARG 106 HD3 0.05 -0.08 0.02 -0.04 3.22 3.16 3hinA1 VAL 107 H 0.06 0.01 -0.24 -0.55 8.24 7.53 3hinA1 VAL 107 HA 0.02 0.23 0.91 -0.75 4.13 4.54 3hinA1 VAL 107 HB 0.03 0.20 -0.31 -0.04 2.12 2.00 3hinA1 VAL 107 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 3hinA1 VAL 107 HG23 0.05 -0.04 -0.33 -0.04 0.95 0.59 3hinA1 PRO 108 HA 0.05 0.18 0.47 -0.51 4.44 4.63 3hinA1 PRO 108 HB2 0.05 -0.06 -0.09 -0.04 2.28 2.14 3hinA1 PRO 108 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 3hinA1 PRO 108 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 3hinA1 PRO 108 HG3 -0.03 0.00 0.09 -0.04 2.03 2.05 3hinA1 PRO 108 HD2 0.01 0.33 0.24 -0.04 3.68 4.21 3hinA1 PRO 108 HD3 -0.02 0.11 0.17 -0.04 3.65 3.87 3hinA1 VAL 109 H 0.77 0.19 0.28 -0.55 8.24 8.94 3hinA1 VAL 109 HA 0.06 0.27 1.03 -0.75 4.13 4.74 3hinA1 VAL 109 HB -0.22 -0.08 0.21 -0.04 2.12 1.99 3hinA1 VAL 109 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 3hinA1 VAL 109 HG23 0.07 0.05 -0.01 -0.04 0.95 1.02 3hinA1 ILE 110 H 0.02 0.81 0.48 -0.55 8.25 9.01 3hinA1 ILE 110 HA 0.00 0.28 1.06 -0.75 4.18 4.77 3hinA1 ILE 110 HB -0.03 -0.04 0.12 -0.04 1.89 1.91 3hinA1 ILE 110 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.25 3hinA1 ILE 110 HG13 0.03 -0.00 -0.45 -0.04 1.21 0.75 3hinA1 ILE 110 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 3hinA1 ILE 110 HD13 -0.02 0.05 -0.16 -0.04 0.88 0.71 3hinA1 ALA 111 H -0.03 0.70 0.42 -0.55 8.40 8.94 3hinA1 ALA 111 HA 0.06 0.25 1.04 -0.75 4.34 4.94 3hinA1 ALA 111 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 3hinA1 ALA 112 H 0.11 0.70 0.32 -0.55 8.40 8.99 3hinA1 ALA 112 HA -0.02 0.12 0.83 -0.75 4.34 4.51 3hinA1 ALA 112 HB3 0.13 -0.06 -0.10 -0.04 1.41 1.33 3hinA1 LEU 113 H -0.07 1.03 0.46 -0.55 8.37 9.24 3hinA1 LEU 113 HA -0.28 0.16 0.93 -0.75 4.35 4.40 3hinA1 LEU 113 HB2 -0.08 -0.09 0.12 -0.04 1.64 1.55 3hinA1 LEU 113 HB3 -0.21 0.01 0.01 -0.04 1.64 1.41 3hinA1 LEU 113 HG -0.21 0.11 -0.16 -0.04 1.64 1.34 3hinA1 LEU 113 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 3hinA1 LEU 113 HD23 -0.99 0.02 -0.22 -0.04 0.89 -0.33 3hinA1 LYS 114 H 0.05 0.35 0.19 -0.55 8.42 8.46 3hinA1 LYS 114 HA -0.03 -0.00 0.42 -0.75 4.32 3.95 3hinA1 LYS 114 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 3hinA1 LYS 114 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.64 3hinA1 LYS 114 HG2 0.11 -0.05 -0.28 -0.04 1.46 1.20 3hinA1 LYS 114 HG3 -0.00 0.20 -0.57 -0.04 1.46 1.05 3hinA1 LYS 114 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.53 3hinA1 LYS 114 HD3 0.05 -0.17 -0.13 -0.04 1.68 1.39 3hinA1 LYS 114 HE2 0.11 -0.12 -0.18 -0.04 2.99 2.76 3hinA1 LYS 114 HE3 0.02 0.03 -0.58 -0.04 2.99 2.43 3hinA1 GLY 115 H -0.01 -0.06 -0.32 -0.55 8.43 7.50 3hinA1 GLY 115 HA2 0.14 0.16 0.27 -0.51 4.01 4.06 3hinA1 GLY 115 HA3 -0.05 0.12 0.31 -0.51 4.01 3.89 3hinA1 ALA 116 H 0.55 0.04 0.14 -0.55 8.40 8.59 3hinA1 ALA 116 HA -1.29 0.11 0.34 -0.75 4.34 2.75 3hinA1 ALA 116 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.27 3hinA1 VAL 117 H -0.47 0.56 0.20 -0.55 8.24 7.98 3hinA1 VAL 117 HA 0.14 0.09 0.64 -0.75 4.13 4.25 3hinA1 VAL 117 HB -0.21 0.04 0.14 -0.04 2.12 2.05 3hinA1 VAL 117 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 3hinA1 VAL 117 HG23 -0.16 0.02 -0.15 -0.04 0.95 0.63 3hinA1 ILE 118 H 0.05 0.50 0.15 -0.55 8.25 8.40 3hinA1 ILE 118 HA 0.10 0.31 1.38 -0.75 4.18 5.22 3hinA1 ILE 118 HB 0.08 0.05 0.06 -0.04 1.89 2.03 3hinA1 ILE 118 HG12 0.02 -0.11 0.05 -0.04 1.49 1.41 3hinA1 ILE 118 HG13 0.05 0.00 -0.24 -0.04 1.21 0.99 3hinA1 ILE 118 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 3hinA1 ILE 118 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 3hinA1 GLY 119 H 0.10 0.71 0.46 -0.55 8.43 9.15 3hinA1 GLY 119 HA2 0.07 0.03 0.45 -0.51 4.01 4.05 3hinA1 GLY 119 HA3 0.08 0.06 0.47 -0.51 4.01 4.11 3hinA1 GLY 120 H 0.14 0.12 0.28 -0.55 8.43 8.43 3hinA1 GLY 120 HA2 0.28 0.02 0.42 -0.51 4.01 4.22 3hinA1 GLY 120 HA3 0.34 0.06 0.35 -0.51 4.01 4.25 3hinA1 GLY 121 H 0.15 0.33 -0.24 -0.55 8.43 8.11 3hinA1 GLY 121 HA2 0.15 0.09 0.44 -0.51 4.01 4.18 3hinA1 GLY 121 HA3 0.15 0.16 0.20 -0.51 4.01 4.02 3hinA1 LEU 122 H 0.14 0.22 -0.74 -0.55 8.37 7.44 3hinA1 LEU 122 HA 0.15 0.11 0.27 -0.75 4.35 4.14 3hinA1 LEU 122 HB2 0.18 0.09 -0.06 -0.04 1.64 1.81 3hinA1 LEU 122 HB3 0.12 0.04 0.04 -0.04 1.64 1.80 3hinA1 LEU 122 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 3hinA1 LEU 122 HD13 0.26 0.03 -0.02 -0.04 0.93 1.15 3hinA1 LEU 122 HD23 0.29 -0.02 -0.06 -0.04 0.89 1.05 3hinA1 GLU 123 H 0.09 0.24 -0.27 -0.55 8.60 8.11 3hinA1 GLU 123 HA -0.07 0.02 0.18 -0.75 4.29 3.66 3hinA1 GLU 123 HB2 0.21 0.05 0.16 -0.04 2.09 2.47 3hinA1 GLU 123 HB3 0.10 0.29 -0.01 -0.04 1.99 2.32 3hinA1 GLU 123 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.21 3hinA1 GLU 123 HG3 0.07 0.15 -0.09 -0.04 2.34 2.43 3hinA1 LEU 124 H -0.03 0.57 -0.14 -0.55 8.37 8.22 3hinA1 LEU 124 HA -1.04 0.03 0.38 -0.75 4.35 2.97 3hinA1 LEU 124 HB2 0.12 -0.05 0.10 -0.04 1.64 1.76 3hinA1 LEU 124 HB3 0.16 0.14 0.14 -0.04 1.64 2.05 3hinA1 LEU 124 HG 0.21 0.04 -0.24 -0.04 1.64 1.61 3hinA1 LEU 124 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 3hinA1 LEU 124 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 3hinA1 ALA 125 H 0.08 0.46 -0.18 -0.55 8.40 8.22 3hinA1 ALA 125 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 3hinA1 ALA 125 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 3hinA1 CYS 126 H -0.12 0.42 -0.32 -0.55 8.50 7.94 3hinA1 CYS 126 HA -0.12 0.11 0.37 -0.75 4.58 4.18 3hinA1 CYS 126 HB2 -0.15 -0.00 0.02 -0.04 2.97 2.80 3hinA1 CYS 126 HB3 -0.13 -0.06 -0.14 -0.04 2.97 2.59 3hinA1 ALA 127 H -0.31 0.30 -0.29 -0.55 8.40 7.55 3hinA1 ALA 127 HA -0.22 0.02 0.49 -0.75 4.34 3.87 3hinA1 ALA 127 HB3 -0.33 -0.02 0.12 -0.04 1.41 1.14 3hinA1 ALA 128 H -0.19 0.19 -0.38 -0.55 8.40 7.47 3hinA1 ALA 128 HA -0.34 -0.03 0.30 -0.75 4.34 3.52 3hinA1 ALA 128 HB3 -0.11 0.02 -0.00 -0.04 1.41 1.28 3hinA1 HIS 129 H -0.35 0.27 0.34 -0.55 8.41 8.12 3hinA1 HIS 129 HA -0.06 0.21 0.73 -0.75 4.63 4.75 3hinA1 HIS 129 HB2 -0.03 -0.05 0.17 -0.04 3.26 3.31 3hinA1 HIS 129 HB3 -0.04 -0.03 0.08 -0.04 3.20 3.16 3hinA1 HIS 129 HD2 -0.10 0.01 0.07 -0.04 6.97 6.91 3hinA1 HIS 129 HE1 -0.03 0.16 0.09 -0.04 7.75 7.93 3hinA1 ILE 130 H 0.03 0.40 0.30 -0.55 8.25 8.43 3hinA1 ILE 130 HA 0.05 0.15 0.73 -0.75 4.18 4.35 3hinA1 ILE 130 HB 0.05 -0.05 0.07 -0.04 1.89 1.93 3hinA1 ILE 130 HG12 0.09 0.06 -0.01 -0.04 1.49 1.59 3hinA1 ILE 130 HG13 0.09 0.00 -0.47 -0.04 1.21 0.79 3hinA1 ILE 130 HG23 0.18 -0.04 -0.18 -0.04 0.93 0.85 3hinA1 ILE 130 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 3hinA1 ARG 131 H 0.05 0.16 0.24 -0.55 8.46 8.36 3hinA1 ARG 131 HA -0.03 0.23 1.02 -0.75 4.34 4.81 3hinA1 ARG 131 HB2 0.00 -0.03 0.20 -0.04 1.90 2.03 3hinA1 ARG 131 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.68 3hinA1 ARG 131 HG2 -0.10 -0.11 -0.00 -0.04 1.67 1.41 3hinA1 ARG 131 HG3 -0.06 0.05 -0.31 -0.04 1.67 1.31 3hinA1 ARG 131 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3hinA1 ARG 131 HD3 -0.07 0.07 -0.30 -0.04 3.22 2.87 3hinA1 VAL 132 H -0.02 0.76 0.37 -0.55 8.24 8.81 3hinA1 VAL 132 HA 0.13 0.16 0.84 -0.75 4.13 4.50 3hinA1 VAL 132 HB -0.04 -0.07 0.13 -0.04 2.12 2.11 3hinA1 VAL 132 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 3hinA1 VAL 132 HG23 -0.13 0.02 -0.23 -0.04 0.95 0.57 3hinA1 ALA 133 H 0.08 0.67 0.18 -0.55 8.40 8.78 3hinA1 ALA 133 HA 0.01 0.16 1.09 -0.75 4.34 4.84 3hinA1 ALA 133 HB3 0.10 0.04 0.03 -0.04 1.41 1.53 3hinA1 GLU 134 H 0.00 0.54 0.32 -0.55 8.60 8.93 3hinA1 GLU 134 HA 0.02 0.33 0.79 -0.75 4.29 4.67 3hinA1 GLU 134 HB2 0.01 0.22 0.36 -0.04 2.09 2.64 3hinA1 GLU 134 HB3 0.01 -0.20 0.06 -0.04 1.99 1.81 3hinA1 GLU 134 HG2 0.02 0.31 0.20 -0.04 2.34 2.83 3hinA1 GLU 134 HG3 0.02 -0.19 0.21 -0.04 2.34 2.34 3hinA1 ALA 135 H 0.01 0.32 0.22 -0.55 8.40 8.40 3hinA1 ALA 135 HA 0.02 0.02 0.23 -0.75 4.34 3.85 3hinA1 ALA 135 HB3 0.01 0.02 0.18 -0.04 1.41 1.59 3hinA1 SER 136 H 0.01 0.03 -0.27 -0.55 8.46 7.68 3hinA1 SER 136 HA 0.04 0.13 0.37 -0.75 4.49 4.28 3hinA1 SER 136 HB2 0.04 0.04 0.16 -0.04 3.95 4.15 3hinA1 SER 136 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 3hinA1 ALA 137 H -0.02 0.43 -0.35 -0.55 8.40 7.91 3hinA1 ALA 137 HA -0.16 0.25 0.00 -0.75 4.34 3.69 3hinA1 ALA 137 HB3 -0.19 0.01 -0.17 -0.04 1.41 1.01 3hinA1 TYR 138 H -0.54 0.56 0.22 -0.55 8.29 7.98 3hinA1 TYR 138 HA -0.38 0.23 0.64 -0.75 4.56 4.29 3hinA1 TYR 138 HB2 -0.08 0.00 0.01 -0.04 3.06 2.95 3hinA1 TYR 138 HB3 -0.09 0.04 -0.07 -0.04 2.98 2.81 3hinA1 TYR 138 HD2 -0.03 0.21 -0.22 -0.04 7.15 7.07 3hinA1 TYR 138 HE2 0.06 -0.03 -0.11 -0.04 6.85 6.73 3hinA1 TYR 139 H 0.07 0.52 0.31 -0.55 8.29 8.64 3hinA1 TYR 139 HA -0.02 0.40 0.84 -0.75 4.56 5.02 3hinA1 TYR 139 HB2 -0.32 -0.08 0.09 -0.04 3.06 2.71 3hinA1 TYR 139 HB3 -0.06 0.01 0.02 -0.04 2.98 2.91 3hinA1 TYR 139 HD2 -0.20 0.05 -0.13 -0.04 7.15 6.83 3hinA1 TYR 139 HE2 -0.08 0.02 -0.21 -0.04 6.85 6.54 3hinA1 ALA 140 H 0.18 0.39 0.40 -0.55 8.40 8.82 3hinA1 ALA 140 HA 0.16 0.24 0.48 -0.75 4.34 4.47 3hinA1 ALA 140 HB3 0.12 0.03 -0.07 -0.04 1.41 1.44 3hinA1 LEU 141 H 0.10 0.37 0.01 -0.55 8.37 8.31 3hinA1 LEU 141 HA 0.07 0.01 0.91 -0.75 4.35 4.58 3hinA1 LEU 141 HB2 0.07 0.11 0.09 -0.04 1.64 1.87 3hinA1 LEU 141 HB3 0.03 -0.07 0.13 -0.04 1.64 1.70 3hinA1 LEU 141 HG 0.12 -0.00 -0.38 -0.04 1.64 1.34 3hinA1 LEU 141 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3hinA1 LEU 141 HD23 0.05 -0.03 0.07 -0.04 0.89 0.94 3hinA1 PRO 142 HA 0.04 0.19 0.39 -0.51 4.44 4.55 3hinA1 PRO 142 HB2 0.04 0.07 0.07 -0.04 2.28 2.41 3hinA1 PRO 142 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 3hinA1 PRO 142 HG2 0.04 0.02 -0.09 -0.04 2.03 1.96 3hinA1 PRO 142 HG3 0.05 0.10 -0.03 -0.04 2.03 2.11 3hinA1 PRO 142 HD2 0.06 -0.02 0.11 -0.04 3.68 3.79 3hinA1 PRO 142 HD3 0.07 0.15 -0.18 -0.04 3.65 3.65 3hinA1 GLU 143 H 0.04 0.01 -0.52 -0.55 8.60 7.58 3hinA1 GLU 143 HA 0.03 0.06 0.23 -0.75 4.29 3.84 3hinA1 GLU 143 HB2 0.03 0.39 -0.22 -0.04 2.09 2.25 3hinA1 GLU 143 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 3hinA1 GLU 143 HG2 0.02 0.02 -0.05 -0.04 2.34 2.28 3hinA1 GLU 143 HG3 -0.02 0.00 -0.18 -0.04 2.34 2.11 3hinA1 GLY 144 H 0.04 0.15 -0.07 -0.55 8.43 8.00 3hinA1 GLY 144 HA2 0.06 0.05 0.42 -0.51 4.01 4.03 3hinA1 GLY 144 HA3 0.05 0.24 0.30 -0.51 4.01 4.09 3hinA1 SER 145 H 0.03 0.23 -0.29 -0.55 8.46 7.88 3hinA1 SER 145 HA 0.02 0.07 0.47 -0.75 4.49 4.30 3hinA1 SER 145 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 3hinA1 SER 145 HB3 0.02 0.17 0.15 -0.04 3.93 4.23 3hinA1 ARG 146 H 0.03 0.42 -0.31 -0.55 8.46 8.04 3hinA1 ARG 146 HA 0.01 0.09 0.42 -0.75 4.34 4.12 3hinA1 ARG 146 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 3hinA1 ARG 146 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 3hinA1 ARG 146 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 3hinA1 ARG 146 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 3hinA1 ARG 146 HD2 0.01 -0.06 0.00 -0.04 3.22 3.14 3hinA1 ARG 146 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 3hinA1 GLY 147 H 0.03 0.45 -0.58 -0.55 8.43 7.77 3hinA1 GLY 147 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 3hinA1 GLY 147 HA3 0.02 0.04 0.59 -0.51 4.01 4.15 3hinA1 ILE 148 H 0.05 0.36 -0.12 -0.55 8.25 7.99 3hinA1 ILE 148 HA 0.07 0.26 1.21 -0.75 4.18 4.97 3hinA1 ILE 148 HB 0.05 -0.01 -0.01 -0.04 1.89 1.87 3hinA1 ILE 148 HG12 0.02 0.05 -0.09 -0.04 1.49 1.43 3hinA1 ILE 148 HG13 0.04 -0.11 -0.17 -0.04 1.21 0.92 3hinA1 ILE 148 HG23 0.02 0.05 -0.26 -0.04 0.93 0.69 3hinA1 ILE 148 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 3hinA1 PHE 149 H 0.21 0.13 0.09 -0.55 8.34 8.21 3hinA1 PHE 149 HA 0.02 0.08 0.46 -0.75 4.62 4.43 3hinA1 PHE 149 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 3hinA1 PHE 149 HB3 0.02 0.05 0.01 -0.04 3.06 3.10 3hinA1 PHE 149 HD2 0.03 0.07 0.02 -0.04 7.28 7.36 3hinA1 PHE 149 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 3hinA1 PHE 149 HZ 0.02 0.03 0.00 -0.04 7.32 7.34 3hinA1 VAL 150 H -0.95 0.12 0.13 -0.55 8.24 6.98 3hinA1 VAL 150 HA -0.08 0.09 0.60 -0.75 4.13 3.98 3hinA1 VAL 150 HB -0.11 -0.23 0.05 -0.04 2.12 1.79 3hinA1 VAL 150 HG13 -0.14 0.03 -0.00 -0.04 0.97 0.82 3hinA1 VAL 150 HG23 -0.65 0.03 0.00 -0.04 0.95 0.29 3hinA1 GLY 151 H 0.02 0.10 0.14 -0.55 8.43 8.14 3hinA1 GLY 151 HA2 0.13 0.24 0.79 -0.51 4.01 4.65 3hinA1 GLY 151 HA3 0.02 0.11 0.32 -0.51 4.01 3.95 3hinA1 GLY 152 H 0.14 -0.06 0.02 -0.55 8.43 7.98 3hinA1 GLY 152 HA2 0.45 0.34 0.76 -0.51 4.01 5.05 3hinA1 GLY 152 HA3 0.45 -0.01 0.30 -0.51 4.01 4.24 3hinA1 GLY 153 H 0.14 0.09 -0.19 -0.55 8.43 7.93 3hinA1 GLY 153 HA2 -0.17 0.09 0.24 -0.51 4.01 3.66 3hinA1 GLY 153 HA3 -0.06 0.37 0.52 -0.51 4.01 4.32 3hinA1 GLY 154 H 0.02 -0.08 -0.32 -0.55 8.43 7.50 3hinA1 GLY 154 HA2 -0.05 0.18 0.21 -0.51 4.01 3.84 3hinA1 GLY 154 HA3 -0.04 0.01 0.22 -0.51 4.01 3.68 3hinA1 SER 155 H -0.07 0.02 -0.27 -0.55 8.46 7.59 3hinA1 SER 155 HA -0.05 0.10 0.33 -0.75 4.49 4.12 3hinA1 SER 155 HB2 0.13 0.09 0.05 -0.04 3.95 4.18 3hinA1 SER 155 HB3 -0.14 -0.05 0.05 -0.04 3.93 3.75 3hinA1 VAL 156 H -0.03 0.22 -0.54 -0.55 8.24 7.34 3hinA1 VAL 156 HA 0.00 0.15 0.71 -0.75 4.13 4.23 3hinA1 VAL 156 HB -0.03 0.07 0.10 -0.04 2.12 2.22 3hinA1 VAL 156 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 3hinA1 VAL 156 HG23 0.03 -0.04 -0.11 -0.04 0.95 0.80 3hinA1 ARG 157 H -0.06 0.33 0.11 -0.55 8.46 8.29 3hinA1 ARG 157 HA -0.07 0.17 0.39 -0.75 4.34 4.08 3hinA1 ARG 157 HB2 -0.10 -0.15 -0.03 -0.04 1.90 1.57 3hinA1 ARG 157 HB3 -0.11 0.22 -0.09 -0.04 1.80 1.78 3hinA1 ARG 157 HG2 -0.08 0.05 -0.07 -0.04 1.67 1.52 3hinA1 ARG 157 HG3 -0.08 -0.08 -0.00 -0.04 1.67 1.46 3hinA1 ARG 157 HD2 -0.17 -0.07 -0.24 -0.04 3.22 2.69 3hinA1 ARG 157 HD3 -0.15 0.37 -0.31 -0.04 3.22 3.09 3hinA1 LEU 158 H -0.08 0.29 -0.01 -0.55 8.37 8.04 3hinA1 LEU 158 HA -0.15 0.17 0.29 -0.75 4.35 3.90 3hinA1 LEU 158 HB2 -0.08 -0.09 0.05 -0.04 1.64 1.47 3hinA1 LEU 158 HB3 -0.08 0.12 0.08 -0.04 1.64 1.72 3hinA1 LEU 158 HG -0.18 -0.02 -0.30 -0.04 1.64 1.09 3hinA1 LEU 158 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.47 3hinA1 LEU 158 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.70 3hinA1 PRO 159 HA -0.09 0.02 0.18 -0.51 4.44 4.04 3hinA1 PRO 159 HB2 -0.03 0.16 -0.18 -0.04 2.28 2.18 3hinA1 PRO 159 HB3 -0.03 -0.15 -0.11 -0.04 2.02 1.69 3hinA1 PRO 159 HG2 -0.01 0.29 -0.01 -0.04 2.03 2.27 3hinA1 PRO 159 HG3 -0.02 -0.10 -0.04 -0.04 2.03 1.84 3hinA1 PRO 159 HD2 -0.05 0.15 -0.75 -0.04 3.68 3.00 3hinA1 PRO 159 HD3 -0.05 0.16 -0.00 -0.04 3.65 3.71 3hinA1 ARG 160 H -0.08 0.29 -0.70 -0.55 8.46 7.42 3hinA1 ARG 160 HA -0.06 -0.01 0.46 -0.75 4.34 3.98 3hinA1 ARG 160 HB2 -0.07 0.21 0.08 -0.04 1.90 2.08 3hinA1 ARG 160 HB3 -0.06 0.00 0.05 -0.04 1.80 1.75 3hinA1 ARG 160 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 3hinA1 ARG 160 HG3 -0.04 -0.06 -0.00 -0.04 1.67 1.52 3hinA1 ARG 160 HD2 -0.04 0.11 0.02 -0.04 3.22 3.28 3hinA1 ARG 160 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 3hinA1 LEU 161 H -0.14 0.33 -0.21 -0.55 8.37 7.80 3hinA1 LEU 161 HA -0.13 0.14 0.78 -0.75 4.35 4.38 3hinA1 LEU 161 HB2 -0.28 -0.10 0.10 -0.04 1.64 1.32 3hinA1 LEU 161 HB3 -0.25 0.21 -0.02 -0.04 1.64 1.54 3hinA1 LEU 161 HG -0.14 0.13 0.02 -0.04 1.64 1.61 3hinA1 LEU 161 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.71 3hinA1 LEU 161 HD23 -0.11 0.03 -0.04 -0.04 0.89 0.73 3hinA1 ILE 162 H -0.21 0.25 0.04 -0.55 8.25 7.78 3hinA1 ILE 162 HA -0.21 0.47 0.90 -0.75 4.18 4.58 3hinA1 ILE 162 HB -0.38 -0.08 0.02 -0.04 1.89 1.41 3hinA1 ILE 162 HG12 -0.31 0.07 -0.21 -0.04 1.49 0.99 3hinA1 ILE 162 HG13 -0.19 0.17 -0.42 -0.04 1.21 0.73 3hinA1 ILE 162 HG23 -1.06 0.00 -0.43 -0.04 0.93 -0.60 3hinA1 ILE 162 HD13 -0.29 -0.06 -0.24 -0.04 0.88 0.24 3hinA1 GLY 163 H -0.12 0.38 0.08 -0.55 8.43 8.23 3hinA1 GLY 163 HA2 -0.06 0.17 0.42 -0.51 4.01 4.03 3hinA1 GLY 163 HA3 -0.06 0.07 0.53 -0.51 4.01 4.03 3hinA1 VAL 164 H -0.02 0.21 0.17 -0.55 8.24 8.05 3hinA1 VAL 164 HA -0.01 0.08 0.39 -0.75 4.13 3.84 3hinA1 VAL 164 HB 0.00 0.00 0.15 -0.04 2.12 2.23 3hinA1 VAL 164 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 3hinA1 VAL 164 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 3hinA1 ALA 165 H -0.01 0.14 -0.05 -0.55 8.40 7.93 3hinA1 ALA 165 HA 0.01 0.04 0.30 -0.75 4.34 3.94 3hinA1 ALA 165 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3hinA1 ARG 166 H -0.03 0.27 -0.31 -0.55 8.46 7.84 3hinA1 ARG 166 HA 0.04 0.04 0.39 -0.75 4.34 4.06 3hinA1 ARG 166 HB2 -0.09 0.24 -0.02 -0.04 1.90 1.99 3hinA1 ARG 166 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.68 3hinA1 ARG 166 HG2 -0.04 -0.11 -0.04 -0.04 1.67 1.44 3hinA1 ARG 166 HG3 -0.08 0.16 0.06 -0.04 1.67 1.77 3hinA1 ARG 166 HD2 -0.33 0.15 0.04 -0.04 3.22 3.04 3hinA1 ARG 166 HD3 -0.43 -0.08 -0.02 -0.04 3.22 2.64 3hinA1 MET 167 H -0.01 0.39 -0.27 -0.55 8.47 8.03 3hinA1 MET 167 HA 0.06 0.01 0.46 -0.75 4.52 4.30 3hinA1 MET 167 HB2 -0.04 0.07 -0.05 -0.04 2.15 2.09 3hinA1 MET 167 HB3 0.00 0.07 0.10 -0.04 2.03 2.16 3hinA1 MET 167 HG2 0.02 -0.03 -0.23 -0.04 2.63 2.34 3hinA1 MET 167 HG3 0.01 -0.07 -0.03 -0.04 2.56 2.43 3hinA1 MET 167 HE3 -0.09 -0.05 -0.23 -0.04 2.10 1.68 3hinA1 ALA 168 H 0.03 0.91 -0.00 -0.55 8.40 8.79 3hinA1 ALA 168 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 3hinA1 ALA 168 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3hinA1 ASP 169 H 0.04 0.49 -0.22 -0.55 8.40 8.16 3hinA1 ASP 169 HA 0.03 0.02 0.48 -0.75 4.63 4.41 3hinA1 ASP 169 HB2 0.03 0.01 0.09 -0.04 2.71 2.79 3hinA1 ASP 169 HB3 0.06 0.12 0.15 -0.04 2.70 2.98 3hinA1 MET 170 H 0.09 0.55 -0.17 -0.55 8.47 8.40 3hinA1 MET 170 HA 0.05 -0.08 0.41 -0.75 4.52 4.14 3hinA1 MET 170 HB2 0.12 0.14 0.20 -0.04 2.15 2.58 3hinA1 MET 170 HB3 0.12 -0.17 -0.00 -0.04 2.03 1.94 3hinA1 MET 170 HG2 0.21 0.11 -0.02 -0.04 2.63 2.88 3hinA1 MET 170 HG3 0.31 0.16 0.04 -0.04 2.56 3.02 3hinA1 MET 170 HE3 0.36 -0.04 -0.18 -0.04 2.10 2.19 3hinA1 MET 171 H 0.06 0.60 -0.13 -0.55 8.47 8.46 3hinA1 MET 171 HA 0.05 0.04 0.56 -0.75 4.52 4.42 3hinA1 MET 171 HB2 0.08 0.11 0.13 -0.04 2.15 2.43 3hinA1 MET 171 HB3 0.08 -0.08 0.07 -0.04 2.03 2.06 3hinA1 MET 171 HG2 0.03 -0.12 0.05 -0.04 2.63 2.54 3hinA1 MET 171 HG3 0.05 0.37 0.09 -0.04 2.56 3.02 3hinA1 MET 171 HE3 -0.07 -0.05 0.03 -0.04 2.10 1.96 3hinA1 LEU 172 H 0.05 0.63 -0.03 -0.55 8.37 8.47 3hinA1 LEU 172 HA 0.04 0.06 0.39 -0.75 4.35 4.08 3hinA1 LEU 172 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 3hinA1 LEU 172 HB3 0.03 -0.04 0.04 -0.04 1.64 1.62 3hinA1 LEU 172 HG 0.05 0.03 0.06 -0.04 1.64 1.74 3hinA1 LEU 172 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 3hinA1 LEU 172 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3hinA1 THR 173 H 0.02 0.28 -0.23 -0.55 8.28 7.80 3hinA1 THR 173 HA 0.01 0.25 1.01 -0.75 4.39 4.91 3hinA1 THR 173 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 3hinA1 THR 173 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 3hinA1 GLY 174 H 0.02 0.39 0.02 -0.55 8.43 8.32 3hinA1 GLY 174 HA2 0.03 0.02 0.31 -0.51 4.01 3.85 3hinA1 GLY 174 HA3 0.01 0.03 0.47 -0.51 4.01 4.02 3hinA1 ARG 175 H -0.01 0.08 -0.03 -0.55 8.46 7.94 3hinA1 ARG 175 HA -0.09 0.06 0.30 -0.75 4.34 3.86 3hinA1 ARG 175 HB2 -0.09 0.02 -0.04 -0.04 1.90 1.75 3hinA1 ARG 175 HB3 -0.12 -0.08 -0.02 -0.04 1.80 1.55 3hinA1 ARG 175 HG2 -0.71 0.02 -0.34 -0.04 1.67 0.60 3hinA1 ARG 175 HG3 -0.26 -0.01 0.04 -0.04 1.67 1.40 3hinA1 ARG 175 HD2 -0.13 -0.00 -0.06 -0.04 3.22 2.98 3hinA1 ARG 175 HD3 -0.24 -0.03 -0.11 -0.04 3.22 2.81 3hinA1 VAL 176 H -0.13 0.12 0.23 -0.55 8.24 7.91 3hinA1 VAL 176 HA 0.01 0.38 1.01 -0.75 4.13 4.78 3hinA1 VAL 176 HB -0.05 -0.06 0.08 -0.04 2.12 2.04 3hinA1 VAL 176 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 3hinA1 VAL 176 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 3hinA1 TYR 177 H 0.15 0.48 0.30 -0.55 8.29 8.67 3hinA1 TYR 177 HA 0.05 0.10 0.86 -0.75 4.56 4.82 3hinA1 TYR 177 HB2 -0.19 -0.02 0.08 -0.04 3.06 2.89 3hinA1 TYR 177 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.88 3hinA1 TYR 177 HD2 0.12 -0.04 -0.09 -0.04 7.15 7.10 3hinA1 TYR 177 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 3hinA1 SER 178 H 0.15 0.10 0.12 -0.55 8.46 8.28 3hinA1 SER 178 HA 0.07 0.29 0.86 -0.75 4.49 4.95 3hinA1 SER 178 HB2 0.04 0.03 0.20 -0.04 3.95 4.19 3hinA1 SER 178 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 3hinA1 ALA 179 H 0.02 0.45 0.20 -0.55 8.40 8.53 3hinA1 ALA 179 HA 0.19 0.04 0.35 -0.75 4.34 4.17 3hinA1 ALA 179 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3hinA1 ALA 180 H 0.05 0.13 -0.09 -0.55 8.40 7.94 3hinA1 ALA 180 HA 0.02 0.11 0.41 -0.75 4.34 4.13 3hinA1 ALA 180 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3hinA1 GLU 181 H 0.07 0.02 -0.13 -0.55 8.60 8.01 3hinA1 GLU 181 HA -0.07 0.09 0.52 -0.75 4.29 4.09 3hinA1 GLU 181 HB2 0.23 0.01 0.09 -0.04 2.09 2.37 3hinA1 GLU 181 HB3 0.33 0.06 0.02 -0.04 1.99 2.36 3hinA1 GLU 181 HG2 0.13 0.07 0.06 -0.04 2.34 2.56 3hinA1 GLU 181 HG3 0.10 -0.09 0.09 -0.04 2.34 2.40 3hinA1 GLY 182 H 0.09 0.43 -0.53 -0.55 8.43 7.87 3hinA1 GLY 182 HA2 0.02 -0.01 0.09 -0.51 4.01 3.61 3hinA1 GLY 182 HA3 -0.02 0.09 0.20 -0.51 4.01 3.77 3hinA1 VAL 183 H 0.03 0.49 -0.13 -0.55 8.24 8.08 3hinA1 VAL 183 HA 0.01 0.09 0.33 -0.75 4.13 3.81 3hinA1 VAL 183 HB 0.03 -0.04 -0.07 -0.04 2.12 2.00 3hinA1 VAL 183 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 3hinA1 VAL 183 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.71 3hinA1 VAL 184 H -0.11 0.25 -0.46 -0.55 8.24 7.37 3hinA1 VAL 184 HA -0.09 0.10 0.43 -0.75 4.13 3.82 3hinA1 VAL 184 HB -0.37 0.11 0.12 -0.04 2.12 1.95 3hinA1 VAL 184 HG13 -0.15 -0.02 -0.08 -0.04 0.97 0.68 3hinA1 VAL 184 HG23 -0.09 0.00 -0.00 -0.04 0.95 0.83 3hinA1 HIS 185 H -0.15 0.25 -0.04 -0.55 8.41 7.92 3hinA1 HIS 185 HA -0.07 0.13 0.63 -0.75 4.63 4.56 3hinA1 HIS 185 HB2 0.00 -0.07 -0.01 -0.04 3.26 3.14 3hinA1 HIS 185 HB3 -0.16 -0.00 0.11 -0.04 3.20 3.11 3hinA1 HIS 185 HD2 -0.54 -0.10 -0.18 -0.04 6.97 6.10 3hinA1 HIS 185 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.71 3hinA1 GLY 186 H 0.00 0.32 -0.22 -0.55 8.43 7.98 3hinA1 GLY 186 HA2 -0.09 0.07 0.15 -0.51 4.01 3.63 3hinA1 GLY 186 HA3 -0.16 0.44 0.79 -0.51 4.01 4.57 3hinA1 PHE 187 H 0.13 0.37 0.06 -0.55 8.34 8.34 3hinA1 PHE 187 HA -0.27 0.09 0.26 -0.75 4.62 3.93 3hinA1 PHE 187 HB2 -0.52 -0.09 -0.09 -0.04 3.15 2.41 3hinA1 PHE 187 HB3 -0.99 -0.04 -0.13 -0.04 3.06 1.85 3hinA1 PHE 187 HD2 -0.49 0.05 -0.05 -0.04 7.28 6.75 3hinA1 PHE 187 HE2 -0.37 -0.04 -0.14 -0.04 7.38 6.79 3hinA1 PHE 187 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 3hinA1 SER 188 H 0.02 0.21 -0.25 -0.55 8.46 7.89 3hinA1 SER 188 HA 0.00 0.21 0.73 -0.75 4.49 4.68 3hinA1 SER 188 HB2 0.08 0.02 -0.14 -0.04 3.95 3.86 3hinA1 SER 188 HB3 0.11 -0.04 -0.31 -0.04 3.93 3.65 3hinA1 GLN 189 H 0.02 0.19 0.26 -0.55 8.47 8.39 3hinA1 GLN 189 HA -0.14 0.22 0.71 -0.75 4.36 4.39 3hinA1 GLN 189 HB2 -0.07 -0.03 0.15 -0.04 2.15 2.16 3hinA1 GLN 189 HB3 -0.36 -0.02 0.13 -0.04 2.02 1.73 3hinA1 GLN 189 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 3hinA1 GLN 189 HG3 -0.09 0.06 -0.05 -0.04 2.39 2.28 3hinA1 GLN 189 HE21 0.01 0.40 0.33 -0.04 6.97 7.67 3hinA1 GLN 189 HE22 -0.02 -0.01 0.10 -0.04 7.69 7.71 3hinA1 TYR 190 H 0.13 0.26 0.09 -0.55 8.29 8.23 3hinA1 TYR 190 HA -0.01 0.29 1.08 -0.75 4.56 5.17 3hinA1 TYR 190 HB2 -0.01 -0.10 0.11 -0.04 3.06 3.02 3hinA1 TYR 190 HB3 -0.01 -0.02 -0.11 -0.04 2.98 2.80 3hinA1 TYR 190 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 3hinA1 TYR 190 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 3hinA1 LEU 191 H 0.09 0.26 0.13 -0.55 8.37 8.31 3hinA1 LEU 191 HA 0.07 0.30 0.95 -0.75 4.35 4.92 3hinA1 LEU 191 HB2 0.04 0.06 -0.09 -0.04 1.64 1.61 3hinA1 LEU 191 HB3 0.04 -0.01 0.07 -0.04 1.64 1.69 3hinA1 LEU 191 HG 0.03 -0.10 -0.47 -0.04 1.64 1.06 3hinA1 LEU 191 HD13 0.04 0.07 -0.34 -0.04 0.93 0.66 3hinA1 LEU 191 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 3hinA1 ILE 192 H 0.04 0.75 0.13 -0.55 8.25 8.62 3hinA1 ILE 192 HA 0.03 0.14 0.84 -0.75 4.18 4.44 3hinA1 ILE 192 HB 0.02 -0.06 -0.12 -0.04 1.89 1.69 3hinA1 ILE 192 HG12 0.02 0.07 -0.26 -0.04 1.49 1.28 3hinA1 ILE 192 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.91 3hinA1 ILE 192 HG23 0.01 0.00 -0.60 -0.04 0.93 0.30 3hinA1 ILE 192 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 3hinA1 GLU 193 H 0.02 0.22 0.02 -0.55 8.60 8.32 3hinA1 GLU 193 HA 0.02 0.04 0.49 -0.75 4.29 4.08 3hinA1 GLU 193 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 3hinA1 GLU 193 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3hinA1 GLU 193 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.31 3hinA1 GLU 193 HG3 0.02 -0.03 -0.13 -0.04 2.34 2.16 3hinA1 ASN 194 H 0.01 0.13 -0.03 -0.55 8.53 8.10 3hinA1 ASN 194 HA 0.01 0.17 0.89 -0.75 4.76 5.08 3hinA1 ASN 194 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 3hinA1 ASN 194 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 3hinA1 ASN 194 HD21 0.01 0.04 -0.13 -0.04 7.03 6.91 3hinA1 ASN 194 HD22 0.01 -0.14 -0.31 -0.04 7.74 7.26 3hinA1 GLY 195 H 0.01 0.13 0.12 -0.55 8.43 8.15 3hinA1 GLY 195 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 3hinA1 GLY 195 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 3hinA1 SER 196 H 0.02 0.22 0.11 -0.55 8.46 8.26 3hinA1 SER 196 HA 0.03 0.19 0.16 -0.75 4.49 4.12 3hinA1 SER 196 HB2 0.05 0.11 -0.04 -0.04 3.95 4.03 3hinA1 SER 196 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 3hinA1 ALA 197 H 0.04 0.23 0.14 -0.55 8.40 8.27 3hinA1 ALA 197 HA -0.00 0.11 0.37 -0.75 4.34 4.06 3hinA1 ALA 197 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 3hinA1 TYR 198 H 0.15 0.08 -0.22 -0.55 8.29 7.76 3hinA1 TYR 198 HA -0.05 0.13 0.23 -0.75 4.56 4.11 3hinA1 TYR 198 HB2 -0.02 0.07 0.01 -0.04 3.06 3.08 3hinA1 TYR 198 HB3 -0.04 -0.09 0.01 -0.04 2.98 2.82 3hinA1 TYR 198 HD2 -0.31 -0.03 -0.18 -0.04 7.15 6.59 3hinA1 TYR 198 HE2 -0.35 0.03 -0.12 -0.04 6.85 6.36 3hinA1 ASP 199 H 0.11 0.01 -0.28 -0.55 8.40 7.69 3hinA1 ASP 199 HA -0.11 0.09 0.36 -0.75 4.63 4.21 3hinA1 ASP 199 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 3hinA1 ASP 199 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 3hinA1 LYS 200 H -0.06 0.48 -0.16 -0.55 8.42 8.13 3hinA1 LYS 200 HA -0.12 0.03 0.33 -0.75 4.32 3.81 3hinA1 LYS 200 HB2 -0.07 -0.02 0.02 -0.04 1.87 1.76 3hinA1 LYS 200 HB3 -0.09 0.04 0.08 -0.04 1.79 1.77 3hinA1 LYS 200 HG2 -0.19 -0.02 -0.13 -0.04 1.46 1.08 3hinA1 LYS 200 HG3 -0.30 0.02 -0.26 -0.04 1.46 0.88 3hinA1 LYS 200 HD2 -0.17 -0.04 0.03 -0.04 1.69 1.47 3hinA1 LYS 200 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.50 3hinA1 LYS 200 HE2 -0.13 0.01 -0.07 -0.04 2.99 2.76 3hinA1 LYS 200 HE3 -0.50 0.02 -0.07 -0.04 2.99 2.40 3hinA1 ALA 201 H -0.15 0.69 -0.18 -0.55 8.40 8.22 3hinA1 ALA 201 HA -0.16 0.00 0.15 -0.75 4.34 3.58 3hinA1 ALA 201 HB3 -0.13 0.01 -0.06 -0.04 1.41 1.19 3hinA1 LEU 202 H -0.34 0.56 -0.29 -0.55 8.37 7.76 3hinA1 LEU 202 HA -0.22 0.03 0.48 -0.75 4.35 3.89 3hinA1 LEU 202 HB2 -0.72 0.02 0.05 -0.04 1.64 0.95 3hinA1 LEU 202 HB3 -0.33 0.05 0.09 -0.04 1.64 1.42 3hinA1 LEU 202 HG -0.15 -0.01 -0.09 -0.04 1.64 1.35 3hinA1 LEU 202 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 3hinA1 LEU 202 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 3hinA1 GLU 203 H -0.16 0.51 -0.06 -0.55 8.60 8.35 3hinA1 GLU 203 HA -0.09 0.06 0.69 -0.75 4.29 4.19 3hinA1 GLU 203 HB2 -0.07 -0.03 0.07 -0.04 2.09 2.02 3hinA1 GLU 203 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.94 3hinA1 GLU 203 HG2 -0.11 -0.06 0.12 -0.04 2.34 2.24 3hinA1 GLU 203 HG3 -0.14 0.10 -0.03 -0.04 2.34 2.23 3hinA1 LEU 204 H -0.16 0.63 -0.14 -0.55 8.37 8.16 3hinA1 LEU 204 HA -0.10 0.01 0.53 -0.75 4.35 4.04 3hinA1 LEU 204 HB2 -0.15 0.13 0.06 -0.04 1.64 1.63 3hinA1 LEU 204 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.44 3hinA1 LEU 204 HG -0.31 0.11 -0.03 -0.04 1.64 1.37 3hinA1 LEU 204 HD13 -0.63 -0.02 -0.14 -0.04 0.93 0.10 3hinA1 LEU 204 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 3hinA1 GLY 205 H -0.11 0.49 -0.18 -0.55 8.43 8.09 3hinA1 GLY 205 HA2 -0.04 0.04 0.31 -0.51 4.01 3.82 3hinA1 GLY 205 HA3 -0.06 0.01 0.22 -0.51 4.01 3.67 3hinA1 ASN 206 H -0.07 0.54 -0.14 -0.55 8.53 8.31 3hinA1 ASN 206 HA -0.03 0.03 0.42 -0.75 4.76 4.43 3hinA1 ASN 206 HB2 -0.05 0.08 0.12 -0.04 2.88 2.98 3hinA1 ASN 206 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 3hinA1 ASN 206 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 3hinA1 ASN 206 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 3hinA1 ARG 207 H -0.04 0.37 -0.43 -0.55 8.46 7.80 3hinA1 ARG 207 HA -0.02 0.04 0.50 -0.75 4.34 4.10 3hinA1 ARG 207 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.86 3hinA1 ARG 207 HB3 -0.03 0.09 0.20 -0.04 1.80 2.01 3hinA1 ARG 207 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.56 3hinA1 ARG 207 HG3 -0.00 0.03 -0.23 -0.04 1.67 1.42 3hinA1 ARG 207 HD2 -0.00 0.01 0.06 -0.04 3.22 3.24 3hinA1 ARG 207 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3hinA1 VAL 208 H -0.02 0.59 0.08 -0.55 8.24 8.34 3hinA1 VAL 208 HA -0.00 -0.04 0.40 -0.75 4.13 3.73 3hinA1 VAL 208 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 3hinA1 VAL 208 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 3hinA1 VAL 208 HG23 -0.01 0.06 0.05 -0.04 0.95 1.02 3hinA1 ALA 209 H -0.01 0.30 -0.64 -0.55 8.40 7.50 3hinA1 ALA 209 HA -0.00 0.11 0.28 -0.75 4.34 3.97 3hinA1 ALA 209 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 3hinA1 GLN 210 H -0.00 0.46 -0.50 -0.55 8.47 7.88 3hinA1 GLN 210 HA -0.00 0.03 0.51 -0.75 4.36 4.14 3hinA1 GLN 210 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 3hinA1 GLN 210 HB3 0.00 -0.13 0.10 -0.04 2.02 1.95 3hinA1 GLN 210 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 3hinA1 GLN 210 HG3 -0.01 0.27 0.20 -0.04 2.39 2.81 3hinA1 GLN 210 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.82 3hinA1 GLN 210 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 3hinA1 ASN 211 H 0.00 0.57 -0.18 -0.55 8.53 8.37 3hinA1 ASN 211 HA 0.00 -0.07 0.43 -0.75 4.76 4.37 3hinA1 ASN 211 HB2 0.00 0.17 0.14 -0.04 2.88 3.16 3hinA1 ASN 211 HB3 0.00 -0.13 0.12 -0.04 2.79 2.74 3hinA1 ASN 211 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 3hinA1 ASN 211 HD22 -0.00 0.05 0.09 -0.04 7.74 7.83 3hinA1 ALA 212 H 0.01 0.03 0.20 -0.55 8.40 8.09 3hinA1 ALA 212 HA 0.01 0.21 0.67 -0.75 4.34 4.48 3hinA1 ALA 212 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3hinA1 PRO 213 HA 0.03 0.23 0.39 -0.51 4.44 4.57 3hinA1 PRO 213 HB2 0.01 -0.06 0.09 -0.04 2.28 2.27 3hinA1 PRO 213 HB3 0.02 0.13 0.12 -0.04 2.02 2.25 3hinA1 PRO 213 HG2 0.00 0.00 0.13 -0.04 2.03 2.13 3hinA1 PRO 213 HG3 0.01 0.20 0.14 -0.04 2.03 2.34 3hinA1 PRO 213 HD2 0.01 -0.04 0.25 -0.04 3.68 3.86 3hinA1 PRO 213 HD3 0.01 0.25 0.31 -0.04 3.65 4.18 3hinA1 LEU 214 H 0.02 0.09 -0.16 -0.55 8.37 7.78 3hinA1 LEU 214 HA 0.10 0.11 0.50 -0.75 4.35 4.30 3hinA1 LEU 214 HB2 0.00 -0.05 0.11 -0.04 1.64 1.67 3hinA1 LEU 214 HB3 0.03 0.05 -0.01 -0.04 1.64 1.66 3hinA1 LEU 214 HG 0.03 0.01 0.06 -0.04 1.64 1.70 3hinA1 LEU 214 HD13 -0.13 0.01 0.01 -0.04 0.93 0.78 3hinA1 LEU 214 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 3hinA1 THR 215 H 0.03 0.28 -0.38 -0.55 8.28 7.67 3hinA1 THR 215 HA 0.03 0.07 0.70 -0.75 4.39 4.43 3hinA1 THR 215 HB 0.01 0.19 0.19 -0.04 4.32 4.68 3hinA1 THR 215 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 3hinA1 ASN 216 H 0.03 0.38 -0.01 -0.55 8.53 8.38 3hinA1 ASN 216 HA -0.03 -0.01 0.45 -0.75 4.76 4.42 3hinA1 ASN 216 HB2 0.04 0.12 0.20 -0.04 2.88 3.19 3hinA1 ASN 216 HB3 -0.01 0.10 0.06 -0.04 2.79 2.90 3hinA1 ASN 216 HD21 0.01 0.12 0.05 -0.04 7.03 7.17 3hinA1 ASN 216 HD22 0.02 0.05 0.10 -0.04 7.74 7.87 3hinA1 PHE 217 H 0.18 0.53 -0.08 -0.55 8.34 8.42 3hinA1 PHE 217 HA -0.01 0.13 0.43 -0.75 4.62 4.42 3hinA1 PHE 217 HB2 -0.00 0.07 0.13 -0.04 3.15 3.31 3hinA1 PHE 217 HB3 -0.01 -0.01 0.16 -0.04 3.06 3.15 3hinA1 PHE 217 HD2 0.00 0.05 -0.06 -0.04 7.28 7.23 3hinA1 PHE 217 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 3hinA1 PHE 217 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 3hinA1 ALA 218 H 0.13 0.52 -0.17 -0.55 8.40 8.34 3hinA1 ALA 218 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 3hinA1 ALA 218 HB3 0.05 0.01 0.16 -0.04 1.41 1.59 3hinA1 VAL 219 H -0.04 0.62 -0.10 -0.55 8.24 8.17 3hinA1 VAL 219 HA -0.06 -0.01 0.42 -0.75 4.13 3.72 3hinA1 VAL 219 HB -0.06 0.09 0.13 -0.04 2.12 2.23 3hinA1 VAL 219 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 3hinA1 VAL 219 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.91 3hinA1 LEU 220 H -0.14 0.65 0.01 -0.55 8.37 8.35 3hinA1 LEU 220 HA -0.22 0.04 0.33 -0.75 4.35 3.74 3hinA1 LEU 220 HB2 -0.17 0.03 0.08 -0.04 1.64 1.54 3hinA1 LEU 220 HB3 -0.30 0.11 0.03 -0.04 1.64 1.44 3hinA1 LEU 220 HG -0.17 -0.03 0.14 -0.04 1.64 1.53 3hinA1 LEU 220 HD13 -0.12 0.03 -0.29 -0.04 0.93 0.52 3hinA1 LEU 220 HD23 -0.69 -0.03 -0.03 -0.04 0.89 0.10 3hinA1 GLN 221 H -0.28 0.42 -0.09 -0.55 8.47 7.97 3hinA1 GLN 221 HA -0.05 0.24 0.83 -0.75 4.36 4.62 3hinA1 GLN 221 HB2 -0.78 -0.05 0.07 -0.04 2.15 1.35 3hinA1 GLN 221 HB3 -0.24 -0.09 0.01 -0.04 2.02 1.66 3hinA1 GLN 221 HG2 -0.41 0.08 0.10 -0.04 2.40 2.13 3hinA1 GLN 221 HG3 -0.80 -0.12 0.03 -0.04 2.39 1.46 3hinA1 GLN 221 HE21 0.12 0.18 -0.27 -0.04 6.97 6.95 3hinA1 GLN 221 HE22 0.02 -0.03 -0.13 -0.04 7.69 7.51 3hinA1 ALA 222 H -0.28 0.31 0.14 -0.55 8.40 8.03 3hinA1 ALA 222 HA -0.08 0.01 0.40 -0.75 4.34 3.92 3hinA1 ALA 222 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 3hinA1 LEU 223 H -0.08 0.78 0.16 -0.55 8.37 8.69 3hinA1 LEU 223 HA -0.03 -0.10 0.32 -0.75 4.35 3.79 3hinA1 LEU 223 HB2 -0.04 -0.09 0.12 -0.04 1.64 1.59 3hinA1 LEU 223 HB3 -0.05 0.42 0.22 -0.04 1.64 2.19 3hinA1 LEU 223 HG -0.03 0.04 -0.29 -0.04 1.64 1.32 3hinA1 LEU 223 HD13 -0.02 -0.05 0.00 -0.04 0.93 0.82 3hinA1 LEU 223 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 3hinA1 PRO 224 HA -0.02 0.01 0.43 -0.51 4.44 4.36 3hinA1 PRO 224 HB2 0.01 0.03 0.02 -0.04 2.28 2.31 3hinA1 PRO 224 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 3hinA1 PRO 224 HG2 -0.03 0.28 0.07 -0.04 2.03 2.31 3hinA1 PRO 224 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.01 3hinA1 PRO 224 HD2 -0.06 0.09 -0.70 -0.04 3.68 2.97 3hinA1 PRO 224 HD3 -0.06 0.34 -0.03 -0.04 3.65 3.86 3hinA1 MET 225 H -0.01 0.40 -0.29 -0.55 8.47 8.03 3hinA1 MET 225 HA 0.01 -0.00 0.31 -0.75 4.52 4.08 3hinA1 MET 225 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 3hinA1 MET 225 HB3 0.00 -0.12 -0.02 -0.04 2.03 1.85 3hinA1 MET 225 HG2 0.03 -0.08 0.01 -0.04 2.63 2.54 3hinA1 MET 225 HG3 0.02 0.25 0.10 -0.04 2.56 2.89 3hinA1 MET 225 HE3 -0.01 0.03 -0.01 -0.04 2.10 2.07 3hinA1 ILE 226 H -0.01 0.74 0.03 -0.55 8.25 8.46 3hinA1 ILE 226 HA -0.00 -0.07 0.52 -0.75 4.18 3.87 3hinA1 ILE 226 HB -0.01 0.16 0.14 -0.04 1.89 2.14 3hinA1 ILE 226 HG12 0.00 -0.09 0.01 -0.04 1.49 1.36 3hinA1 ILE 226 HG13 -0.01 0.11 0.01 -0.04 1.21 1.28 3hinA1 ILE 226 HG23 -0.01 -0.04 -0.11 -0.04 0.93 0.73 3hinA1 ILE 226 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 3hinA1 ALA 227 H -0.01 0.63 -0.16 -0.55 8.40 8.31 3hinA1 ALA 227 HA -0.01 -0.04 0.24 -0.75 4.34 3.78 3hinA1 ALA 227 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 3hinA1 GLU 228 H -0.00 0.33 -0.29 -0.55 8.60 8.09 3hinA1 GLU 228 HA -0.01 0.07 0.58 -0.75 4.29 4.18 3hinA1 GLU 228 HB2 0.00 0.07 0.08 -0.04 2.09 2.20 3hinA1 GLU 228 HB3 0.00 -0.13 0.10 -0.04 1.99 1.92 3hinA1 GLU 228 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.22 3hinA1 GLU 228 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 3hinA1 ALA 229 H -0.00 0.34 -0.29 -0.55 8.40 7.90 3hinA1 ALA 229 HA 0.00 -0.06 0.57 -0.75 4.34 4.10 3hinA1 ALA 229 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 3hinA1 ASN 230 H 0.00 0.03 0.18 -0.55 8.53 8.19 3hinA1 ASN 230 HA -0.00 0.20 0.66 -0.75 4.76 4.86 3hinA1 ASN 230 HB2 0.00 0.05 0.17 -0.04 2.88 3.06 3hinA1 ASN 230 HB3 0.00 0.05 0.20 -0.04 2.79 3.00 3hinA1 ASN 230 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 3hinA1 ASN 230 HD22 0.00 0.07 -0.00 -0.04 7.74 7.77 3hinA1 PRO 231 HA -0.00 0.20 0.31 -0.51 4.44 4.44 3hinA1 PRO 231 HB2 -0.00 -0.06 0.10 -0.04 2.28 2.28 3hinA1 PRO 231 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 3hinA1 PRO 231 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 3hinA1 PRO 231 HG3 -0.00 0.16 0.11 -0.04 2.03 2.25 3hinA1 PRO 231 HD2 -0.00 0.02 0.24 -0.04 3.68 3.90 3hinA1 PRO 231 HD3 -0.00 0.26 0.27 -0.04 3.65 4.14 3hinA1 GLN 232 H -0.00 0.14 -0.06 -0.55 8.47 8.01 3hinA1 GLN 232 HA -0.00 0.08 0.40 -0.75 4.36 4.09 3hinA1 GLN 232 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 3hinA1 GLN 232 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 3hinA1 GLN 232 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 3hinA1 GLN 232 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 3hinA1 GLN 232 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 3hinA1 GLN 232 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3hinA1 THR 233 H 0.00 0.11 -0.35 -0.55 8.28 7.49 3hinA1 THR 233 HA 0.00 0.04 0.47 -0.75 4.39 4.15 3hinA1 THR 233 HB 0.00 0.15 0.10 -0.04 4.32 4.53 3hinA1 THR 233 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 3hinA1 GLY 234 H -0.00 0.58 -0.08 -0.55 8.43 8.38 3hinA1 GLY 234 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 3hinA1 GLY 234 HA3 -0.00 0.29 0.33 -0.51 4.01 4.12 3hinA1 LEU 235 H -0.00 0.44 -0.38 -0.55 8.37 7.88 3hinA1 LEU 235 HA -0.00 0.04 0.17 -0.75 4.35 3.80 3hinA1 LEU 235 HB2 -0.00 0.17 0.18 -0.04 1.64 1.96 3hinA1 LEU 235 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 3hinA1 LEU 235 HG -0.00 -0.04 -0.02 -0.04 1.64 1.53 3hinA1 LEU 235 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 3hinA1 LEU 235 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 3hinA1 LEU 236 H 0.00 0.48 -0.01 -0.55 8.37 8.29 3hinA1 LEU 236 HA 0.00 0.03 0.66 -0.75 4.35 4.29 3hinA1 LEU 236 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 3hinA1 LEU 236 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 3hinA1 LEU 236 HG 0.01 0.00 -0.14 -0.04 1.64 1.47 3hinA1 LEU 236 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 3hinA1 LEU 236 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3hinA1 MET 237 H 0.01 0.56 -0.22 -0.55 8.47 8.27 3hinA1 MET 237 HA 0.01 -0.03 0.37 -0.75 4.52 4.12 3hinA1 MET 237 HB2 0.01 0.12 0.13 -0.04 2.15 2.36 3hinA1 MET 237 HB3 0.01 0.14 0.13 -0.04 2.03 2.27 3hinA1 MET 237 HG2 0.02 -0.03 -0.03 -0.04 2.63 2.54 3hinA1 MET 237 HG3 0.02 -0.06 0.04 -0.04 2.56 2.52 3hinA1 MET 237 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 3hinA1 GLU 238 H 0.00 0.61 -0.14 -0.55 8.60 8.52 3hinA1 GLU 238 HA 0.01 -0.00 0.48 -0.75 4.29 4.02 3hinA1 GLU 238 HB2 -0.00 0.07 0.11 -0.04 2.09 2.22 3hinA1 GLU 238 HB3 -0.00 0.14 0.17 -0.04 1.99 2.25 3hinA1 GLU 238 HG2 -0.00 -0.07 -0.21 -0.04 2.34 2.02 3hinA1 GLU 238 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 3hinA1 SER 239 H 0.00 0.52 -0.13 -0.55 8.46 8.30 3hinA1 SER 239 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 3hinA1 SER 239 HB2 0.00 0.11 0.19 -0.04 3.95 4.21 3hinA1 SER 239 HB3 0.00 -0.07 0.06 -0.04 3.93 3.89 3hinA1 LEU 240 H 0.01 0.57 -0.22 -0.55 8.37 8.18 3hinA1 LEU 240 HA 0.01 -0.00 0.48 -0.75 4.35 4.08 3hinA1 LEU 240 HB2 0.02 0.11 0.19 -0.04 1.64 1.92 3hinA1 LEU 240 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 3hinA1 LEU 240 HG 0.01 0.07 0.03 -0.04 1.64 1.71 3hinA1 LEU 240 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3hinA1 LEU 240 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 3hinA1 MET 241 H 0.02 0.79 0.09 -0.55 8.47 8.82 3hinA1 MET 241 HA 0.05 -0.02 0.51 -0.75 4.52 4.31 3hinA1 MET 241 HB2 0.04 0.06 0.17 -0.04 2.15 2.38 3hinA1 MET 241 HB3 0.03 0.09 0.14 -0.04 2.03 2.25 3hinA1 MET 241 HG2 0.05 0.01 0.06 -0.04 2.63 2.71 3hinA1 MET 241 HG3 0.07 -0.05 0.03 -0.04 2.56 2.56 3hinA1 MET 241 HE3 0.14 -0.02 0.09 -0.04 2.10 2.27 3hinA1 ALA 242 H 0.01 0.64 -0.33 -0.55 8.40 8.18 3hinA1 ALA 242 HA 0.01 -0.00 0.22 -0.75 4.34 3.81 3hinA1 ALA 242 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3hinA1 THR 243 H 0.01 0.53 -0.06 -0.55 8.28 8.20 3hinA1 THR 243 HA -0.00 0.04 0.39 -0.75 4.39 4.06 3hinA1 THR 243 HB 0.00 0.07 0.14 -0.04 4.32 4.48 3hinA1 THR 243 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 3hinA1 VAL 244 H 0.01 0.44 -0.20 -0.55 8.24 7.94 3hinA1 VAL 244 HA -0.00 0.03 0.41 -0.75 4.13 3.81 3hinA1 VAL 244 HB 0.02 0.14 0.18 -0.04 2.12 2.41 3hinA1 VAL 244 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 3hinA1 VAL 244 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3hinA1 ALA 245 H 0.02 0.61 -0.06 -0.55 8.40 8.42 3hinA1 ALA 245 HA 0.01 -0.07 0.39 -0.75 4.34 3.92 3hinA1 ALA 245 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3hinA1 GLN 246 H 0.00 0.58 -0.18 -0.55 8.47 8.32 3hinA1 GLN 246 HA -0.01 -0.01 0.30 -0.75 4.36 3.89 3hinA1 GLN 246 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 3hinA1 GLN 246 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 3hinA1 GLN 246 HG2 -0.01 -0.08 -0.04 -0.04 2.40 2.23 3hinA1 GLN 246 HG3 -0.00 0.10 0.20 -0.04 2.39 2.64 3hinA1 GLN 246 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.82 3hinA1 GLN 246 HE22 -0.00 -0.03 0.07 -0.04 7.69 7.69 3hinA1 SER 247 H -0.00 0.38 -0.46 -0.55 8.46 7.83 3hinA1 SER 247 HA -0.00 0.15 0.79 -0.75 4.49 4.68 3hinA1 SER 247 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.95 3hinA1 SER 247 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 3hinA1 ASP 248 H -0.01 0.36 -0.38 -0.55 8.40 7.83 3hinA1 ASP 248 HA -0.01 0.06 0.50 -0.75 4.63 4.43 3hinA1 ASP 248 HB2 -0.01 0.19 0.17 -0.04 2.71 3.02 3hinA1 ASP 248 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 3hinA1 GLN 249 H -0.01 0.16 0.22 -0.55 8.47 8.29 3hinA1 GLN 249 HA -0.00 0.11 0.25 -0.75 4.36 3.96 3hinA1 GLN 249 HB2 -0.00 0.05 0.19 -0.04 2.15 2.34 3hinA1 GLN 249 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 3hinA1 GLN 249 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 3hinA1 GLN 249 HG3 0.00 -0.02 0.00 -0.04 2.39 2.33 3hinA1 GLN 249 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 3hinA1 GLN 249 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 3hinA1 GLU 250 H -0.00 0.09 -0.05 -0.55 8.60 8.09 3hinA1 GLU 250 HA 0.00 0.09 0.54 -0.75 4.29 4.17 3hinA1 GLU 250 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 3hinA1 GLU 250 HB3 0.00 -0.04 0.10 -0.04 1.99 2.00 3hinA1 GLU 250 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 3hinA1 GLU 250 HG3 0.01 0.00 -0.11 -0.04 2.34 2.20 3hinA1 ALA 251 H -0.00 0.18 -0.17 -0.55 8.40 7.87 3hinA1 ALA 251 HA -0.00 0.02 0.63 -0.75 4.34 4.23 3hinA1 ALA 251 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 3hinA1 LYS 252 H 0.00 0.44 -0.14 -0.55 8.42 8.17 3hinA1 LYS 252 HA 0.01 0.05 0.39 -0.75 4.32 4.01 3hinA1 LYS 252 HB2 0.00 0.07 0.10 -0.04 1.87 2.01 3hinA1 LYS 252 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 3hinA1 LYS 252 HG2 0.00 -0.04 0.00 -0.04 1.46 1.38 3hinA1 LYS 252 HG3 -0.00 0.12 -0.08 -0.04 1.46 1.46 3hinA1 LYS 252 HD2 -0.00 0.01 -0.34 -0.04 1.69 1.32 3hinA1 LYS 252 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.51 3hinA1 LYS 252 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 3hinA1 LYS 252 HE3 -0.00 0.11 -0.00 -0.04 2.99 3.05 3hinA1 THR 253 H 0.01 0.43 -0.18 -0.55 8.28 7.99 3hinA1 THR 253 HA 0.02 0.02 0.45 -0.75 4.39 4.12 3hinA1 THR 253 HB 0.01 0.12 0.23 -0.04 4.32 4.65 3hinA1 THR 253 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 3hinA1 ARG 254 H 0.02 0.46 -0.11 -0.55 8.46 8.27 3hinA1 ARG 254 HA 0.05 0.01 0.50 -0.75 4.34 4.14 3hinA1 ARG 254 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 3hinA1 ARG 254 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 3hinA1 ARG 254 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 3hinA1 ARG 254 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 3hinA1 ARG 254 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 3hinA1 ARG 254 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 3hinA1 ILE 255 H 0.02 0.57 -0.08 -0.55 8.25 8.21 3hinA1 ILE 255 HA 0.06 0.00 0.56 -0.75 4.18 4.05 3hinA1 ILE 255 HB 0.01 0.16 0.17 -0.04 1.89 2.19 3hinA1 ILE 255 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.44 3hinA1 ILE 255 HG13 -0.06 -0.06 0.08 -0.04 1.21 1.13 3hinA1 ILE 255 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 3hinA1 ILE 255 HD13 -0.05 0.00 0.02 -0.04 0.88 0.81 3hinA1 ARG 256 H 0.04 0.57 -0.21 -0.55 8.46 8.31 3hinA1 ARG 256 HA 0.05 0.01 0.54 -0.75 4.34 4.18 3hinA1 ARG 256 HB2 0.03 0.21 0.29 -0.04 1.90 2.39 3hinA1 ARG 256 HB3 0.03 -0.06 0.01 -0.04 1.80 1.73 3hinA1 ARG 256 HG2 0.02 -0.06 0.06 -0.04 1.67 1.66 3hinA1 ARG 256 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 3hinA1 ARG 256 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3hinA1 ARG 256 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3hinA1 ALA 257 H 0.06 0.62 0.03 -0.55 8.40 8.55 3hinA1 ALA 257 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 3hinA1 ALA 257 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3hinA1 PHE 258 H 0.21 0.53 -0.18 -0.55 8.34 8.35 3hinA1 PHE 258 HA 0.06 0.04 0.56 -0.75 4.62 4.52 3hinA1 PHE 258 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 3hinA1 PHE 258 HB3 0.02 0.06 0.16 -0.04 3.06 3.26 3hinA1 PHE 258 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 3hinA1 PHE 258 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 3hinA1 PHE 258 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 3hinA1 LEU 259 H 0.19 0.54 -0.12 -0.55 8.37 8.44 3hinA1 LEU 259 HA 0.10 0.03 0.65 -0.75 4.35 4.38 3hinA1 LEU 259 HB2 0.11 0.26 0.21 -0.04 1.64 2.18 3hinA1 LEU 259 HB3 0.07 -0.04 0.08 -0.04 1.64 1.71 3hinA1 LEU 259 HG 0.09 -0.05 0.06 -0.04 1.64 1.71 3hinA1 LEU 259 HD13 0.28 -0.01 -0.03 -0.04 0.93 1.12 3hinA1 LEU 259 HD23 0.06 0.02 0.02 -0.04 0.89 0.96 3hinA1 ASP 260 H 0.06 0.36 -0.25 -0.55 8.40 8.02 3hinA1 ASP 260 HA 0.02 0.09 0.64 -0.75 4.63 4.62 3hinA1 ASP 260 HB2 0.04 0.09 0.11 -0.04 2.71 2.91 3hinA1 ASP 260 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 3hinA1 HIS 261 H 0.04 0.31 -0.22 -0.55 8.41 7.99 3hinA1 HIS 261 HA -0.06 0.13 0.72 -0.75 4.63 4.67 3hinA1 HIS 261 HB2 -0.08 0.06 0.12 -0.04 3.26 3.33 3hinA1 HIS 261 HB3 -0.19 0.13 0.16 -0.04 3.20 3.25 3hinA1 HIS 261 HD2 -0.05 0.00 0.07 -0.04 6.97 6.95 3hinA1 HIS 261 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.59 3hinA1 LYS 262 H -0.14 0.31 -0.05 -0.55 8.42 7.98 3hinA1 LYS 262 HA -0.28 0.09 0.70 -0.75 4.32 4.08 3hinA1 LYS 262 HB2 -0.17 0.16 0.19 -0.04 1.87 2.01 3hinA1 LYS 262 HB3 -0.07 0.04 0.02 -0.04 1.79 1.74 3hinA1 LYS 262 HG2 -0.13 -0.06 0.13 -0.04 1.46 1.36 3hinA1 LYS 262 HG3 -0.18 0.02 0.06 -0.04 1.46 1.33 3hinA1 LYS 262 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3hinA1 LYS 262 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3hinA1 LYS 262 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 3hinA1 LYS 262 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3hinA1 THR 263 H -0.05 0.23 -0.36 -0.55 8.28 7.55 3hinA1 THR 263 HA -0.04 0.06 0.54 -0.75 4.39 4.20 3hinA1 THR 263 HB -0.01 0.05 0.00 -0.04 4.32 4.32 3hinA1 THR 263 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 3hinA1 ALA 264 H -0.07 0.06 -0.53 -0.55 8.40 7.32 3hinA1 ALA 264 HA -0.03 0.08 0.68 -0.75 4.34 4.32 3hinA1 ALA 264 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 3hinA1 LYS 265 H -0.18 0.19 -0.31 -0.55 8.42 7.56 3hinA1 LYS 265 HA -0.09 0.07 0.52 -0.75 4.32 4.06 3hinA1 LYS 265 HB2 -0.24 0.03 0.24 -0.04 1.87 1.86 3hinA1 LYS 265 HB3 -0.13 -0.07 0.01 -0.04 1.79 1.56 3hinA1 LYS 265 HG2 -0.34 0.05 0.03 -0.04 1.46 1.16 3hinA1 LYS 265 HG3 -0.34 -0.05 0.04 -0.04 1.46 1.06 3hinA1 LYS 265 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 3hinA1 LYS 265 HD3 -0.08 0.04 0.04 -0.04 1.68 1.65 3hinA1 LYS 265 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3hinA1 LYS 265 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 3hinA1 VAL 266 H -0.09 0.51 0.05 -0.55 8.24 8.16 3hinA1 VAL 266 HA -0.04 -0.01 0.17 -0.75 4.13 3.49 3hinA1 VAL 266 HB -0.04 0.12 -0.24 -0.04 2.12 1.92 3hinA1 VAL 266 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.90 3hinA1 VAL 266 HG23 -0.03 0.03 0.05 -0.04 0.95 0.95