============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 2 0.840 101.099 21.330 74.355 -99.200 -91.000 TYR 17 0.840 92.994 15.451 73.782 -99.200 -91.000 HIS 18 0.900 98.563 21.367 78.037 -99.200 -91.000 TYR 44 0.840 87.660 44.632 78.493 -99.200 -91.000 HIS 50 0.900 84.908 35.050 89.424 -99.200 -91.000 HIS 52 0.900 81.551 30.297 88.642 -99.200 -91.000 TYR 57 0.840 93.220 27.159 79.635 -99.200 -91.000 TYR 72 0.840 83.782 22.321 74.514 -99.200 -91.000 PHE 78 1.000 69.532 33.096 79.137 -99.200 -91.000 TYR 80 0.840 70.651 23.250 83.420 -99.200 -91.000 PHE 95 1.000 72.733 27.105 86.769 -99.200 -91.000 PHE 96 1.000 71.268 36.955 90.990 -99.200 -91.000 TYR 105 0.840 88.364 39.123 89.063 -99.200 -91.000 HIS 107 0.900 79.965 45.820 87.557 -99.200 -91.000 HIS 109 0.900 90.201 42.976 88.513 -99.200 -91.000 HIS 113 0.900 79.579 41.088 79.456 -99.200 -91.000 HIS 126 0.900 83.217 19.168 86.642 -99.200 -91.000 PHE 134 1.000 84.643 40.296 79.654 -99.200 -91.000 TYR 140 0.840 68.202 38.192 78.046 -99.200 -91.000 TYR 151 0.840 79.120 55.775 82.173 -99.200 -91.000 TRP 159 1.040 67.323 46.175 82.829 -99.200 -91.000 TRP6 159 1.020 65.543 47.581 83.490 -99.200 -91.000 TYR 166 0.840 60.304 38.013 85.306 -99.200 -91.000 PHE 175 1.000 61.525 44.814 81.799 -99.200 -91.000 PHE 184 1.000 63.462 48.449 71.130 -99.200 -91.000 TYR 192 0.840 59.362 43.872 86.648 -99.200 -91.000 PHE 197 1.000 55.772 31.611 89.263 -99.200 -91.000 HIS 221 0.900 80.926 45.903 96.304 -99.200 -91.000 TRP 228 1.040 66.150 34.208 97.427 -99.200 -91.000 TRP6 228 1.020 67.340 34.255 95.388 -99.200 -91.000 PHE 229 1.000 74.435 36.779 95.872 -99.200 -91.000 TYR 236 0.840 83.347 28.806 94.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hyhA1 ASN 54 HA -0.09 0.02 -0.06 -0.75 4.76 3.88 3hyhA1 ASN 54 HB2 -0.15 -0.00 -0.09 -0.04 2.88 2.60 3hyhA1 ASN 54 HB3 -0.58 -0.19 -0.04 -0.04 2.79 1.94 3hyhA1 ASN 54 HD21 -0.07 0.09 -0.13 -0.04 7.03 6.88 3hyhA1 ASN 54 HD22 -0.21 -0.03 -0.09 -0.04 7.74 7.37 3hyhA1 TYR 55 H -0.23 0.06 -0.17 -0.55 8.29 7.40 3hyhA1 TYR 55 HA -0.17 0.11 0.41 -0.75 4.56 4.15 3hyhA1 TYR 55 HB2 -0.26 -0.11 0.29 -0.04 3.06 2.93 3hyhA1 TYR 55 HB3 -0.18 0.05 0.02 -0.04 2.98 2.83 3hyhA1 TYR 55 HD2 -0.23 -0.15 0.06 -0.04 7.15 6.79 3hyhA1 TYR 55 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.73 3hyhA1 GLN 56 H -0.17 0.28 0.14 -0.55 8.47 8.17 3hyhA1 GLN 56 HA -0.08 0.17 0.91 -0.75 4.36 4.61 3hyhA1 GLN 56 HB2 -0.27 -0.01 0.10 -0.04 2.15 1.93 3hyhA1 GLN 56 HB3 -0.15 0.11 -0.03 -0.04 2.02 1.91 3hyhA1 GLN 56 HG2 -0.10 -0.09 -0.13 -0.04 2.40 2.04 3hyhA1 GLN 56 HG3 -0.10 0.00 -0.01 -0.04 2.39 2.24 3hyhA1 GLN 56 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.85 3hyhA1 GLN 56 HE22 -0.09 -0.04 -0.06 -0.04 7.69 7.45 3hyhA1 ILE 57 H -0.06 0.10 0.13 -0.55 8.25 7.87 3hyhA1 ILE 57 HA -0.05 0.09 0.40 -0.75 4.18 3.87 3hyhA1 ILE 57 HB -0.03 -0.01 0.01 -0.04 1.89 1.82 3hyhA1 ILE 57 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 3hyhA1 ILE 57 HG13 -0.03 -0.02 0.00 -0.04 1.21 1.12 3hyhA1 ILE 57 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3hyhA1 ILE 57 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 3hyhA1 VAL 58 H -0.01 0.67 0.45 -0.55 8.24 8.81 3hyhA1 VAL 58 HA 0.03 0.17 0.95 -0.75 4.13 4.52 3hyhA1 VAL 58 HB 0.02 -0.00 0.02 -0.04 2.12 2.12 3hyhA1 VAL 58 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 3hyhA1 VAL 58 HG23 0.20 0.00 -0.14 -0.04 0.95 0.96 3hyhA1 LYS 59 H -0.01 0.37 0.37 -0.55 8.42 8.60 3hyhA1 LYS 59 HA 0.00 0.13 0.76 -0.75 4.32 4.46 3hyhA1 LYS 59 HB2 -0.00 0.09 -0.33 -0.04 1.87 1.59 3hyhA1 LYS 59 HB3 -0.02 -0.07 -0.06 -0.04 1.79 1.60 3hyhA1 LYS 59 HG2 0.00 0.11 -0.25 -0.04 1.46 1.28 3hyhA1 LYS 59 HG3 0.00 -0.03 0.10 -0.04 1.46 1.50 3hyhA1 LYS 59 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3hyhA1 LYS 59 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3hyhA1 LYS 59 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3hyhA1 LYS 59 HE3 -0.02 -0.07 -0.09 -0.04 2.99 2.77 3hyhA1 THR 60 H 0.00 0.21 0.18 -0.55 8.28 8.12 3hyhA1 THR 60 HA 0.01 0.12 1.06 -0.75 4.39 4.83 3hyhA1 THR 60 HB 0.01 0.01 0.16 -0.04 4.32 4.46 3hyhA1 THR 60 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 3hyhA1 LEU 61 H 0.02 0.52 0.40 -0.55 8.37 8.76 3hyhA1 LEU 61 HA 0.03 0.09 0.58 -0.75 4.35 4.30 3hyhA1 LEU 61 HB2 0.05 0.05 -0.05 -0.04 1.64 1.65 3hyhA1 LEU 61 HB3 0.07 0.00 -0.00 -0.04 1.64 1.67 3hyhA1 LEU 61 HG 0.00 -0.10 -0.15 -0.04 1.64 1.36 3hyhA1 LEU 61 HD13 0.10 0.01 -0.17 -0.04 0.93 0.83 3hyhA1 LEU 61 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3hyhA1 GLY 62 H 0.02 0.34 0.20 -0.55 8.43 8.44 3hyhA1 GLY 62 HA2 0.02 0.07 0.30 -0.51 4.01 3.90 3hyhA1 GLY 62 HA3 0.03 0.08 0.47 -0.51 4.01 4.08 3hyhA1 GLU 63 H 0.02 0.31 0.10 -0.55 8.60 8.48 3hyhA1 GLU 63 HA 0.02 0.20 0.81 -0.75 4.29 4.56 3hyhA1 GLU 63 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 3hyhA1 GLU 63 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 3hyhA1 GLU 63 HG2 0.01 0.03 -0.09 -0.04 2.34 2.26 3hyhA1 GLU 63 HG3 0.01 0.00 -0.59 -0.04 2.34 1.73 3hyhA1 GLY 67 HA2 0.01 -0.12 0.23 -0.51 4.01 3.62 3hyhA1 GLY 67 HA3 0.01 0.06 0.31 -0.51 4.01 3.87 3hyhA1 LYS 68 H 0.01 0.02 0.21 -0.55 8.42 8.10 3hyhA1 LYS 68 HA 0.02 0.13 0.98 -0.75 4.32 4.69 3hyhA1 LYS 68 HB2 0.01 0.08 0.22 -0.04 1.87 2.15 3hyhA1 LYS 68 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 3hyhA1 LYS 68 HG2 0.01 -0.04 0.13 -0.04 1.46 1.52 3hyhA1 LYS 68 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 3hyhA1 LYS 68 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 3hyhA1 LYS 68 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 3hyhA1 LYS 68 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 3hyhA1 LYS 68 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3hyhA1 VAL 69 H 0.02 0.45 0.24 -0.55 8.24 8.40 3hyhA1 VAL 69 HA 0.03 0.41 1.08 -0.75 4.13 4.89 3hyhA1 VAL 69 HB 0.04 -0.13 0.03 -0.04 2.12 2.02 3hyhA1 VAL 69 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 3hyhA1 VAL 69 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 3hyhA1 LYS 70 H 0.03 0.58 0.36 -0.55 8.42 8.83 3hyhA1 LYS 70 HA 0.01 0.02 1.29 -0.75 4.32 4.89 3hyhA1 LYS 70 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3hyhA1 LYS 70 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 3hyhA1 LYS 70 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 3hyhA1 LYS 70 HG3 0.01 -0.04 -0.25 -0.04 1.46 1.14 3hyhA1 LYS 70 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 3hyhA1 LYS 70 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.54 3hyhA1 LYS 70 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.83 3hyhA1 LYS 70 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 3hyhA1 LEU 71 H -0.02 0.70 0.42 -0.55 8.37 8.93 3hyhA1 LEU 71 HA -0.07 0.31 1.08 -0.75 4.35 4.91 3hyhA1 LEU 71 HB2 -0.16 -0.00 0.07 -0.04 1.64 1.51 3hyhA1 LEU 71 HB3 -0.07 -0.08 0.18 -0.04 1.64 1.63 3hyhA1 LEU 71 HG -0.08 -0.02 -0.20 -0.04 1.64 1.30 3hyhA1 LEU 71 HD13 -0.51 0.03 0.10 -0.04 0.93 0.51 3hyhA1 LEU 71 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3hyhA1 ALA 72 H -0.03 0.70 0.39 -0.55 8.40 8.92 3hyhA1 ALA 72 HA -0.01 0.08 0.74 -0.75 4.34 4.41 3hyhA1 ALA 72 HB3 -0.04 -0.00 -0.37 -0.04 1.41 0.96 3hyhA1 TYR 73 H -0.22 0.44 0.14 -0.55 8.29 8.09 3hyhA1 TYR 73 HA -0.02 0.31 0.63 -0.75 4.56 4.73 3hyhA1 TYR 73 HB2 0.00 0.11 -0.22 -0.04 3.06 2.91 3hyhA1 TYR 73 HB3 -0.02 -0.03 -0.16 -0.04 2.98 2.73 3hyhA1 TYR 73 HD2 0.00 0.04 -0.30 -0.04 7.15 6.85 3hyhA1 TYR 73 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.71 3hyhA1 HIS 74 H 0.15 0.52 0.11 -0.55 8.41 8.64 3hyhA1 HIS 74 HA -0.09 -0.13 0.63 -0.75 4.63 4.29 3hyhA1 HIS 74 HB2 -0.19 0.24 0.16 -0.04 3.26 3.43 3hyhA1 HIS 74 HB3 -0.05 -0.29 0.19 -0.04 3.20 3.00 3hyhA1 HIS 74 HD2 -0.37 0.12 -0.00 -0.04 6.97 6.67 3hyhA1 HIS 74 HE1 0.09 0.09 0.02 -0.04 7.75 7.91 3hyhA1 THR 75 H 0.26 0.14 0.23 -0.55 8.28 8.37 3hyhA1 THR 75 HA 0.23 0.22 0.47 -0.75 4.39 4.56 3hyhA1 THR 75 HB 0.08 0.01 0.06 -0.04 4.32 4.42 3hyhA1 THR 75 HG23 0.08 0.02 0.08 -0.04 1.22 1.35 3hyhA1 THR 76 H 0.68 -0.13 -0.29 -0.55 8.28 8.00 3hyhA1 THR 76 HA 0.14 0.26 0.88 -0.75 4.39 4.91 3hyhA1 THR 76 HB 0.10 -0.10 0.11 -0.04 4.32 4.40 3hyhA1 THR 76 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 3hyhA1 THR 77 H -0.15 -0.06 0.03 -0.55 8.28 7.56 3hyhA1 THR 77 HA -0.05 0.22 0.57 -0.75 4.39 4.38 3hyhA1 THR 77 HB -0.12 0.08 0.10 -0.04 4.32 4.33 3hyhA1 THR 77 HG23 -0.33 0.01 0.01 -0.04 1.22 0.86 3hyhA1 GLY 78 H 0.13 0.17 -0.13 -0.55 8.43 8.05 3hyhA1 GLY 78 HA2 0.16 0.15 0.26 -0.51 4.01 4.08 3hyhA1 GLY 78 HA3 0.03 0.12 0.51 -0.51 4.01 4.16 3hyhA1 GLN 79 H 0.00 -0.10 -0.26 -0.55 8.47 7.57 3hyhA1 GLN 79 HA 0.02 0.04 0.34 -0.75 4.36 4.02 3hyhA1 GLN 79 HB2 -0.04 0.10 0.06 -0.04 2.15 2.23 3hyhA1 GLN 79 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.93 3hyhA1 GLN 79 HG2 -0.07 -0.25 0.12 -0.04 2.40 2.15 3hyhA1 GLN 79 HG3 -0.25 0.13 -0.19 -0.04 2.39 2.05 3hyhA1 GLN 79 HE21 -0.99 0.04 -0.03 -0.04 6.97 5.95 3hyhA1 GLN 79 HE22 -1.03 0.04 -0.10 -0.04 7.69 6.56 3hyhA1 LYS 80 H 0.07 0.08 0.27 -0.55 8.42 8.28 3hyhA1 LYS 80 HA 0.08 0.22 0.82 -0.75 4.32 4.69 3hyhA1 LYS 80 HB2 0.15 -0.06 0.21 -0.04 1.87 2.14 3hyhA1 LYS 80 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 3hyhA1 LYS 80 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 3hyhA1 LYS 80 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 3hyhA1 LYS 80 HD2 0.12 -0.06 0.04 -0.04 1.69 1.75 3hyhA1 LYS 80 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 3hyhA1 LYS 80 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.89 3hyhA1 LYS 80 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 3hyhA1 VAL 81 H 0.04 0.62 0.43 -0.55 8.24 8.78 3hyhA1 VAL 81 HA 0.20 0.06 0.92 -0.75 4.13 4.56 3hyhA1 VAL 81 HB 0.03 0.04 -0.36 -0.04 2.12 1.79 3hyhA1 VAL 81 HG13 0.03 -0.03 -0.39 -0.04 0.97 0.54 3hyhA1 VAL 81 HG23 0.17 0.02 -0.29 -0.04 0.95 0.81 3hyhA1 ALA 82 H 0.17 0.90 0.26 -0.55 8.40 9.19 3hyhA1 ALA 82 HA 0.08 0.30 1.14 -0.75 4.34 5.10 3hyhA1 ALA 82 HB3 0.18 -0.02 0.01 -0.04 1.41 1.54 3hyhA1 LEU 83 H 0.04 0.62 0.27 -0.55 8.37 8.76 3hyhA1 LEU 83 HA 0.04 0.37 1.01 -0.75 4.35 5.02 3hyhA1 LEU 83 HB2 0.02 -0.15 0.15 -0.04 1.64 1.62 3hyhA1 LEU 83 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 3hyhA1 LEU 83 HG 0.01 -0.01 -0.27 -0.04 1.64 1.34 3hyhA1 LEU 83 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3hyhA1 LEU 83 HD23 0.01 0.04 -0.27 -0.04 0.89 0.63 3hyhA1 LYS 84 H 0.04 0.62 0.23 -0.55 8.42 8.76 3hyhA1 LYS 84 HA 0.03 0.15 0.94 -0.75 4.32 4.69 3hyhA1 LYS 84 HB2 0.03 -0.06 0.22 -0.04 1.87 2.02 3hyhA1 LYS 84 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 3hyhA1 LYS 84 HG2 0.05 -0.05 -0.16 -0.04 1.46 1.26 3hyhA1 LYS 84 HG3 0.05 0.04 -0.06 -0.04 1.46 1.44 3hyhA1 LYS 84 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 3hyhA1 LYS 84 HD3 0.03 0.04 -0.08 -0.04 1.68 1.63 3hyhA1 LYS 84 HE2 0.05 -0.05 -0.09 -0.04 2.99 2.85 3hyhA1 LYS 84 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 3hyhA1 ILE 85 H 0.02 0.69 0.24 -0.55 8.25 8.65 3hyhA1 ILE 85 HA 0.02 0.08 0.68 -0.75 4.18 4.21 3hyhA1 ILE 85 HB 0.01 -0.00 0.22 -0.04 1.89 2.08 3hyhA1 ILE 85 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 3hyhA1 ILE 85 HG13 0.02 -0.05 -0.28 -0.04 1.21 0.86 3hyhA1 ILE 85 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 3hyhA1 ILE 85 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3hyhA1 ILE 86 H 0.01 0.85 0.44 -0.55 8.25 9.00 3hyhA1 ILE 86 HA 0.01 0.25 0.91 -0.75 4.18 4.59 3hyhA1 ILE 86 HB 0.01 -0.11 0.18 -0.04 1.89 1.92 3hyhA1 ILE 86 HG12 0.01 0.05 -0.19 -0.04 1.49 1.32 3hyhA1 ILE 86 HG13 0.01 0.10 -0.21 -0.04 1.21 1.08 3hyhA1 ILE 86 HG23 0.00 0.01 -0.08 -0.04 0.93 0.83 3hyhA1 ILE 86 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3hyhA1 ASN 87 H 0.01 0.33 0.18 -0.55 8.53 8.49 3hyhA1 ASN 87 HA 0.01 0.13 1.10 -0.75 4.76 5.24 3hyhA1 ASN 87 HB2 0.00 0.04 0.11 -0.04 2.88 3.00 3hyhA1 ASN 87 HB3 0.00 0.05 -0.02 -0.04 2.79 2.78 3hyhA1 ASN 87 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.84 3hyhA1 ASN 87 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 3hyhA1 LYS 88 H 0.00 0.63 0.31 -0.55 8.42 8.82 3hyhA1 LYS 88 HA 0.00 -0.07 0.30 -0.75 4.32 3.80 3hyhA1 LYS 88 HB2 0.00 0.06 0.25 -0.04 1.87 2.14 3hyhA1 LYS 88 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 3hyhA1 LYS 88 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.26 3hyhA1 LYS 88 HG3 0.00 0.07 -0.26 -0.04 1.46 1.23 3hyhA1 LYS 88 HD2 0.00 0.27 -0.21 -0.04 1.69 1.71 3hyhA1 LYS 88 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 3hyhA1 LYS 88 HE2 0.00 -0.07 -0.16 -0.04 2.99 2.72 3hyhA1 LYS 88 HE3 0.00 -0.01 -0.37 -0.04 2.99 2.57 3hyhA1 LYS 89 H 0.00 0.32 0.20 -0.55 8.42 8.39 3hyhA1 LYS 89 HA 0.00 0.01 0.11 -0.75 4.32 3.68 3hyhA1 LYS 89 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 3hyhA1 LYS 89 HB3 0.00 0.05 0.25 -0.04 1.79 2.05 3hyhA1 LYS 89 HG2 0.00 0.25 -0.12 -0.04 1.46 1.55 3hyhA1 LYS 89 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 3hyhA1 LYS 89 HD2 0.00 -0.08 0.01 -0.04 1.69 1.57 3hyhA1 LYS 89 HD3 0.00 0.22 0.05 -0.04 1.68 1.92 3hyhA1 LYS 89 HE2 0.00 0.07 -0.21 -0.04 2.99 2.81 3hyhA1 LYS 89 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.85 3hyhA1 MET 96 HA -0.01 0.02 0.39 -0.75 4.52 4.17 3hyhA1 MET 96 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 3hyhA1 MET 96 HB3 -0.01 -0.10 0.14 -0.04 2.03 2.02 3hyhA1 MET 96 HG2 -0.01 0.04 0.09 -0.04 2.63 2.72 3hyhA1 MET 96 HG3 -0.01 0.02 0.06 -0.04 2.56 2.59 3hyhA1 MET 96 HE3 -0.00 0.02 0.05 -0.04 2.10 2.12 3hyhA1 GLN 97 H -0.01 0.14 0.04 -0.55 8.47 8.09 3hyhA1 GLN 97 HA -0.01 0.11 0.13 -0.75 4.36 3.84 3hyhA1 GLN 97 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.16 3hyhA1 GLN 97 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 3hyhA1 GLN 97 HG2 -0.00 0.04 -0.06 -0.04 2.40 2.34 3hyhA1 GLN 97 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 3hyhA1 GLN 97 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.95 3hyhA1 GLN 97 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 3hyhA1 GLY 98 H -0.02 0.10 -0.17 -0.55 8.43 7.80 3hyhA1 GLY 98 HA2 -0.03 0.07 0.46 -0.51 4.01 4.01 3hyhA1 GLY 98 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 3hyhA1 ARG 99 H -0.03 0.36 -0.23 -0.55 8.46 8.01 3hyhA1 ARG 99 HA -0.08 0.08 0.51 -0.75 4.34 4.09 3hyhA1 ARG 99 HB2 -0.03 0.29 0.14 -0.04 1.90 2.26 3hyhA1 ARG 99 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.70 3hyhA1 ARG 99 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.58 3hyhA1 ARG 99 HG3 -0.03 -0.12 -0.03 -0.04 1.67 1.45 3hyhA1 ARG 99 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3hyhA1 ARG 99 HD3 -0.02 0.14 0.03 -0.04 3.22 3.34 3hyhA1 ILE 100 H -0.03 0.29 -0.13 -0.55 8.25 7.83 3hyhA1 ILE 100 HA -0.02 0.10 0.51 -0.75 4.18 4.01 3hyhA1 ILE 100 HB -0.01 0.08 0.09 -0.04 1.89 2.00 3hyhA1 ILE 100 HG12 -0.01 0.06 0.01 -0.04 1.49 1.50 3hyhA1 ILE 100 HG13 -0.00 -0.00 -0.04 -0.04 1.21 1.12 3hyhA1 ILE 100 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 3hyhA1 ILE 100 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 3hyhA1 GLU 101 H -0.03 0.43 -0.16 -0.55 8.60 8.29 3hyhA1 GLU 101 HA -0.02 0.01 0.40 -0.75 4.29 3.93 3hyhA1 GLU 101 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 3hyhA1 GLU 101 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 3hyhA1 GLU 101 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3hyhA1 GLU 101 HG3 -0.01 0.11 0.04 -0.04 2.34 2.43 3hyhA1 ARG 102 H -0.10 0.44 -0.27 -0.55 8.46 7.98 3hyhA1 ARG 102 HA -0.23 -0.00 0.50 -0.75 4.34 3.85 3hyhA1 ARG 102 HB2 -0.18 0.07 0.15 -0.04 1.90 1.90 3hyhA1 ARG 102 HB3 -0.23 0.16 0.15 -0.04 1.80 1.83 3hyhA1 ARG 102 HG2 -1.03 0.02 -0.10 -0.04 1.67 0.52 3hyhA1 ARG 102 HG3 -0.57 -0.04 0.06 -0.04 1.67 1.07 3hyhA1 ARG 102 HD2 -0.16 -0.05 -0.00 -0.04 3.22 2.96 3hyhA1 ARG 102 HD3 -0.20 0.00 0.01 -0.04 3.22 2.99 3hyhA1 GLU 103 H -0.12 0.39 -0.24 -0.55 8.60 8.09 3hyhA1 GLU 103 HA -0.06 0.07 0.46 -0.75 4.29 4.00 3hyhA1 GLU 103 HB2 -0.03 0.07 0.21 -0.04 2.09 2.30 3hyhA1 GLU 103 HB3 0.00 0.01 0.12 -0.04 1.99 2.09 3hyhA1 GLU 103 HG2 0.05 -0.03 0.06 -0.04 2.34 2.39 3hyhA1 GLU 103 HG3 0.12 -0.02 0.09 -0.04 2.34 2.50 3hyhA1 ILE 104 H -0.02 0.54 -0.05 -0.55 8.25 8.17 3hyhA1 ILE 104 HA 0.03 0.02 0.37 -0.75 4.18 3.85 3hyhA1 ILE 104 HB -0.00 0.05 0.14 -0.04 1.89 2.03 3hyhA1 ILE 104 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.41 3hyhA1 ILE 104 HG13 0.01 0.05 0.03 -0.04 1.21 1.26 3hyhA1 ILE 104 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 3hyhA1 ILE 104 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.70 3hyhA1 SER 105 H -0.02 0.63 -0.15 -0.55 8.46 8.37 3hyhA1 SER 105 HA 0.04 -0.01 0.37 -0.75 4.49 4.13 3hyhA1 SER 105 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 3hyhA1 SER 105 HB3 -0.00 0.10 0.20 -0.04 3.93 4.19 3hyhA1 TYR 106 H 0.08 0.63 -0.08 -0.55 8.29 8.37 3hyhA1 TYR 106 HA -0.20 -0.01 0.44 -0.75 4.56 4.04 3hyhA1 TYR 106 HB2 -0.29 0.16 0.21 -0.04 3.06 3.09 3hyhA1 TYR 106 HB3 -0.90 -0.06 -0.03 -0.04 2.98 1.94 3hyhA1 TYR 106 HD2 -0.64 -0.09 -0.02 -0.04 7.15 6.37 3hyhA1 TYR 106 HE2 -0.11 -0.01 0.00 -0.04 6.85 6.69 3hyhA1 LEU 107 H 0.09 0.63 -0.09 -0.55 8.37 8.45 3hyhA1 LEU 107 HA 0.13 0.05 0.40 -0.75 4.35 4.17 3hyhA1 LEU 107 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 3hyhA1 LEU 107 HB3 0.06 -0.10 0.02 -0.04 1.64 1.58 3hyhA1 LEU 107 HG 0.23 0.08 0.01 -0.04 1.64 1.91 3hyhA1 LEU 107 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.83 3hyhA1 LEU 107 HD23 0.25 0.04 -0.07 -0.04 0.89 1.07 3hyhA1 ARG 108 H 0.04 0.41 -0.28 -0.55 8.46 8.08 3hyhA1 ARG 108 HA 0.02 0.06 0.57 -0.75 4.34 4.23 3hyhA1 ARG 108 HB2 0.03 0.08 0.12 -0.04 1.90 2.10 3hyhA1 ARG 108 HB3 0.03 -0.09 0.01 -0.04 1.80 1.70 3hyhA1 ARG 108 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 3hyhA1 ARG 108 HG3 0.03 0.13 0.01 -0.04 1.67 1.80 3hyhA1 ARG 108 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.08 3hyhA1 ARG 108 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 3hyhA1 LEU 109 H 0.02 0.44 -0.10 -0.55 8.37 8.17 3hyhA1 LEU 109 HA 0.02 -0.02 0.52 -0.75 4.35 4.12 3hyhA1 LEU 109 HB2 0.00 -0.07 0.10 -0.04 1.64 1.63 3hyhA1 LEU 109 HB3 -0.06 0.14 0.21 -0.04 1.64 1.89 3hyhA1 LEU 109 HG -0.12 -0.00 -0.23 -0.04 1.64 1.24 3hyhA1 LEU 109 HD13 0.10 -0.03 0.06 -0.04 0.93 1.02 3hyhA1 LEU 109 HD23 -0.10 -0.00 0.00 -0.04 0.89 0.74 3hyhA1 LEU 110 H 0.01 0.49 -0.13 -0.55 8.37 8.19 3hyhA1 LEU 110 HA 0.15 0.08 0.77 -0.75 4.35 4.59 3hyhA1 LEU 110 HB2 0.13 0.02 0.06 -0.04 1.64 1.82 3hyhA1 LEU 110 HB3 0.28 -0.08 -0.09 -0.04 1.64 1.70 3hyhA1 LEU 110 HG -0.16 0.10 -0.02 -0.04 1.64 1.52 3hyhA1 LEU 110 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 3hyhA1 LEU 110 HD23 -0.30 0.00 -0.11 -0.04 0.89 0.44 3hyhA1 ARG 111 H 0.19 0.23 0.09 -0.55 8.46 8.41 3hyhA1 ARG 111 HA -0.03 0.19 0.85 -0.75 4.34 4.60 3hyhA1 ARG 111 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 3hyhA1 ARG 111 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.68 3hyhA1 ARG 111 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.51 3hyhA1 ARG 111 HG3 -0.02 0.05 0.06 -0.04 1.67 1.72 3hyhA1 ARG 111 HD2 0.03 0.03 -0.48 -0.04 3.22 2.76 3hyhA1 ARG 111 HD3 0.03 -0.09 -0.06 -0.04 3.22 3.06 3hyhA1 HIS 112 H -0.07 0.42 0.08 -0.55 8.41 8.30 3hyhA1 HIS 112 HA -0.33 0.18 0.71 -0.75 4.63 4.44 3hyhA1 HIS 112 HB2 -1.07 0.10 -0.28 -0.04 3.26 1.97 3hyhA1 HIS 112 HB3 -0.23 -0.05 -0.07 -0.04 3.20 2.81 3hyhA1 HIS 112 HD2 -0.33 0.05 0.01 -0.04 6.97 6.66 3hyhA1 HIS 112 HE1 0.21 0.05 -0.07 -0.04 7.75 7.90 3hyhA1 PRO 113 HA -0.21 0.07 0.41 -0.51 4.44 4.19 3hyhA1 PRO 113 HB2 -0.52 0.04 -0.04 -0.04 2.28 1.72 3hyhA1 PRO 113 HB3 -0.32 -0.01 0.09 -0.04 2.02 1.74 3hyhA1 PRO 113 HG2 -0.15 0.09 0.05 -0.04 2.03 1.98 3hyhA1 PRO 113 HG3 -0.21 0.02 0.07 -0.04 2.03 1.88 3hyhA1 PRO 113 HD2 -1.45 0.14 0.19 -0.04 3.68 2.52 3hyhA1 PRO 113 HD3 -0.42 0.18 0.17 -0.04 3.65 3.54 3hyhA1 HIS 114 H 0.44 0.03 -0.48 -0.55 8.41 7.85 3hyhA1 HIS 114 HA 0.08 0.39 0.91 -0.75 4.63 5.26 3hyhA1 HIS 114 HB2 0.24 -0.01 0.03 -0.04 3.26 3.48 3hyhA1 HIS 114 HB3 0.09 -0.07 0.04 -0.04 3.20 3.21 3hyhA1 HIS 114 HD2 0.22 0.03 -0.03 -0.04 6.97 7.15 3hyhA1 HIS 114 HE1 0.14 -0.06 0.00 -0.04 7.75 7.78 3hyhA1 ILE 115 H 0.11 0.52 -0.15 -0.55 8.25 8.18 3hyhA1 ILE 115 HA 0.05 0.03 0.86 -0.75 4.18 4.37 3hyhA1 ILE 115 HB 0.08 -0.00 0.04 -0.04 1.89 1.96 3hyhA1 ILE 115 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 3hyhA1 ILE 115 HG13 0.03 -0.17 -0.38 -0.04 1.21 0.64 3hyhA1 ILE 115 HG23 0.18 0.07 -0.10 -0.04 0.93 1.04 3hyhA1 ILE 115 HD13 0.12 0.04 -0.11 -0.04 0.88 0.88 3hyhA1 ILE 116 H 0.02 0.65 0.11 -0.55 8.25 8.47 3hyhA1 ILE 116 HA -0.00 -0.06 0.34 -0.75 4.18 3.70 3hyhA1 ILE 116 HB 0.00 0.01 -0.05 -0.04 1.89 1.81 3hyhA1 ILE 116 HG12 0.02 0.07 -0.01 -0.04 1.49 1.52 3hyhA1 ILE 116 HG13 0.00 -0.12 0.03 -0.04 1.21 1.09 3hyhA1 ILE 116 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 3hyhA1 ILE 116 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3hyhA1 LYS 117 H -0.09 -0.00 0.22 -0.55 8.42 8.00 3hyhA1 LYS 117 HA -0.13 0.26 0.63 -0.75 4.32 4.33 3hyhA1 LYS 117 HB2 -0.54 -0.15 0.15 -0.04 1.87 1.28 3hyhA1 LYS 117 HB3 -0.62 0.04 -0.04 -0.04 1.79 1.13 3hyhA1 LYS 117 HG2 -0.11 0.12 0.07 -0.04 1.46 1.50 3hyhA1 LYS 117 HG3 -0.13 -0.08 0.04 -0.04 1.46 1.25 3hyhA1 LYS 117 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.47 3hyhA1 LYS 117 HD3 -0.12 0.12 0.04 -0.04 1.68 1.68 3hyhA1 LYS 117 HE2 -0.07 -0.04 -0.08 -0.04 2.99 2.77 3hyhA1 LYS 117 HE3 -0.07 0.12 -0.06 -0.04 2.99 2.94 3hyhA1 LEU 118 H -0.13 0.36 0.15 -0.55 8.37 8.20 3hyhA1 LEU 118 HA -0.07 0.12 0.93 -0.75 4.35 4.58 3hyhA1 LEU 118 HB2 0.01 0.05 -0.01 -0.04 1.64 1.64 3hyhA1 LEU 118 HB3 -0.01 0.09 0.06 -0.04 1.64 1.74 3hyhA1 LEU 118 HG 0.02 -0.08 -0.25 -0.04 1.64 1.28 3hyhA1 LEU 118 HD13 0.04 0.03 -0.06 -0.04 0.93 0.90 3hyhA1 LEU 118 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 3hyhA1 TYR 119 H 0.04 0.60 0.28 -0.55 8.29 8.67 3hyhA1 TYR 119 HA 0.02 0.10 0.51 -0.75 4.56 4.44 3hyhA1 TYR 119 HB2 0.02 0.07 -0.00 -0.04 3.06 3.10 3hyhA1 TYR 119 HB3 0.01 -0.07 0.02 -0.04 2.98 2.91 3hyhA1 TYR 119 HD2 0.02 0.04 -0.15 -0.04 7.15 7.03 3hyhA1 TYR 119 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 3hyhA1 ASP 120 H 0.09 0.30 0.05 -0.55 8.40 8.30 3hyhA1 ASP 120 HA 0.06 0.08 0.43 -0.75 4.63 4.45 3hyhA1 ASP 120 HB2 0.07 0.11 -0.40 -0.04 2.71 2.45 3hyhA1 ASP 120 HB3 0.05 -0.06 -0.15 -0.04 2.70 2.50 3hyhA1 VAL 121 H 0.03 0.24 0.11 -0.55 8.24 8.07 3hyhA1 VAL 121 HA 0.03 0.29 0.89 -0.75 4.13 4.59 3hyhA1 VAL 121 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 3hyhA1 VAL 121 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 3hyhA1 VAL 121 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.80 3hyhA1 ILE 122 H 0.02 0.78 0.24 -0.55 8.25 8.74 3hyhA1 ILE 122 HA 0.02 0.12 0.88 -0.75 4.18 4.44 3hyhA1 ILE 122 HB 0.02 -0.00 0.12 -0.04 1.89 1.99 3hyhA1 ILE 122 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 3hyhA1 ILE 122 HG13 0.02 -0.08 -0.26 -0.04 1.21 0.85 3hyhA1 ILE 122 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 3hyhA1 ILE 122 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3hyhA1 LYS 123 H 0.01 0.22 0.21 -0.55 8.42 8.32 3hyhA1 LYS 123 HA 0.01 0.30 1.09 -0.75 4.32 4.96 3hyhA1 LYS 123 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 3hyhA1 LYS 123 HB3 0.01 0.07 -0.01 -0.04 1.79 1.82 3hyhA1 LYS 123 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 3hyhA1 LYS 123 HG3 0.01 -0.03 -0.37 -0.04 1.46 1.03 3hyhA1 LYS 123 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3hyhA1 LYS 123 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 3hyhA1 LYS 123 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 3hyhA1 LYS 123 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 3hyhA1 SER 124 H 0.01 0.67 0.35 -0.55 8.46 8.95 3hyhA1 SER 124 HA 0.01 0.17 0.58 -0.75 4.49 4.49 3hyhA1 SER 124 HB2 0.00 -0.09 0.23 -0.04 3.95 4.05 3hyhA1 SER 124 HB3 0.01 0.12 0.02 -0.04 3.93 4.04 3hyhA1 LYS 125 H 0.00 0.15 0.16 -0.55 8.42 8.19 3hyhA1 LYS 125 HA 0.00 0.13 0.46 -0.75 4.32 4.17 3hyhA1 LYS 125 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 3hyhA1 LYS 125 HB3 0.00 0.00 0.13 -0.04 1.79 1.89 3hyhA1 LYS 125 HG2 0.00 -0.06 0.10 -0.04 1.46 1.46 3hyhA1 LYS 125 HG3 0.00 0.05 -0.15 -0.04 1.46 1.32 3hyhA1 LYS 125 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 3hyhA1 LYS 125 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3hyhA1 LYS 125 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3hyhA1 LYS 125 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3hyhA1 ASP 126 H 0.00 -0.08 -0.24 -0.55 8.40 7.54 3hyhA1 ASP 126 HA 0.00 0.23 0.79 -0.75 4.63 4.91 3hyhA1 ASP 126 HB2 0.00 -0.05 0.07 -0.04 2.71 2.68 3hyhA1 ASP 126 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 3hyhA1 GLU 127 H 0.00 -0.02 0.02 -0.55 8.60 8.06 3hyhA1 GLU 127 HA 0.01 0.25 1.10 -0.75 4.29 4.90 3hyhA1 GLU 127 HB2 0.01 0.14 -0.06 -0.04 2.09 2.13 3hyhA1 GLU 127 HB3 0.01 -0.01 -0.22 -0.04 1.99 1.72 3hyhA1 GLU 127 HG2 0.01 -0.18 -0.03 -0.04 2.34 2.09 3hyhA1 GLU 127 HG3 0.01 0.03 -0.20 -0.04 2.34 2.14 3hyhA1 ILE 128 H 0.01 0.83 0.38 -0.55 8.25 8.92 3hyhA1 ILE 128 HA 0.01 0.18 0.96 -0.75 4.18 4.58 3hyhA1 ILE 128 HB 0.01 0.00 0.15 -0.04 1.89 2.01 3hyhA1 ILE 128 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 3hyhA1 ILE 128 HG13 0.01 -0.05 -0.26 -0.04 1.21 0.86 3hyhA1 ILE 128 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 3hyhA1 ILE 128 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 3hyhA1 ILE 129 H 0.02 0.87 0.26 -0.55 8.25 8.85 3hyhA1 ILE 129 HA 0.02 0.33 1.07 -0.75 4.18 4.85 3hyhA1 ILE 129 HB 0.02 -0.06 0.14 -0.04 1.89 1.94 3hyhA1 ILE 129 HG12 0.01 0.00 -0.14 -0.04 1.49 1.32 3hyhA1 ILE 129 HG13 0.01 -0.07 -0.41 -0.04 1.21 0.70 3hyhA1 ILE 129 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.60 3hyhA1 ILE 129 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 3hyhA1 MET 130 H 0.03 0.56 0.23 -0.55 8.47 8.74 3hyhA1 MET 130 HA 0.04 0.13 0.94 -0.75 4.52 4.87 3hyhA1 MET 130 HB2 0.04 -0.02 0.21 -0.04 2.15 2.34 3hyhA1 MET 130 HB3 0.04 0.05 0.03 -0.04 2.03 2.10 3hyhA1 MET 130 HG2 0.03 0.01 -0.01 -0.04 2.63 2.61 3hyhA1 MET 130 HG3 0.02 -0.06 -0.08 -0.04 2.56 2.41 3hyhA1 MET 130 HE3 0.04 0.01 -0.07 -0.04 2.10 2.04 3hyhA1 VAL 131 H 0.06 0.81 0.36 -0.55 8.24 8.92 3hyhA1 VAL 131 HA 0.08 0.24 0.95 -0.75 4.13 4.64 3hyhA1 VAL 131 HB 0.11 -0.12 0.17 -0.04 2.12 2.24 3hyhA1 VAL 131 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.81 3hyhA1 VAL 131 HG23 0.03 0.02 -0.19 -0.04 0.95 0.77 3hyhA1 ILE 132 H 0.12 0.69 0.29 -0.55 8.25 8.80 3hyhA1 ILE 132 HA 0.05 0.22 0.85 -0.75 4.18 4.54 3hyhA1 ILE 132 HB 0.09 -0.05 0.07 -0.04 1.89 1.96 3hyhA1 ILE 132 HG12 0.04 0.06 -0.14 -0.04 1.49 1.41 3hyhA1 ILE 132 HG13 0.06 -0.13 -0.36 -0.04 1.21 0.74 3hyhA1 ILE 132 HG23 0.04 0.10 -0.09 -0.04 0.93 0.94 3hyhA1 ILE 132 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 3hyhA1 GLU 133 H -0.01 0.58 0.31 -0.55 8.60 8.93 3hyhA1 GLU 133 HA 0.40 0.08 0.52 -0.75 4.29 4.53 3hyhA1 GLU 133 HB2 0.22 0.04 0.14 -0.04 2.09 2.45 3hyhA1 GLU 133 HB3 0.09 -0.01 0.19 -0.04 1.99 2.22 3hyhA1 GLU 133 HG2 -0.03 -0.12 0.24 -0.04 2.34 2.39 3hyhA1 GLU 133 HG3 0.04 0.03 -0.18 -0.04 2.34 2.20 3hyhA1 TYR 134 H 0.27 0.46 0.22 -0.55 8.29 8.70 3hyhA1 TYR 134 HA 0.05 0.10 0.51 -0.75 4.56 4.46 3hyhA1 TYR 134 HB2 0.06 -0.02 -0.32 -0.04 3.06 2.74 3hyhA1 TYR 134 HB3 0.05 -0.03 -0.16 -0.04 2.98 2.81 3hyhA1 TYR 134 HD2 0.03 0.00 -0.13 -0.04 7.15 7.01 3hyhA1 TYR 134 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 3hyhA1 ALA 135 H -0.31 0.30 0.05 -0.55 8.40 7.89 3hyhA1 ALA 135 HA -0.28 -0.02 0.51 -0.75 4.34 3.80 3hyhA1 ALA 135 HB3 -0.10 0.03 -0.16 -0.04 1.41 1.13 3hyhA1 GLY 136 H -0.44 0.11 0.06 -0.55 8.43 7.62 3hyhA1 GLY 136 HA2 -0.49 0.09 0.17 -0.51 4.01 3.26 3hyhA1 GLY 136 HA3 -0.24 -0.00 0.28 -0.51 4.01 3.53 3hyhA1 ASN 137 H -0.13 0.32 -0.16 -0.55 8.53 8.00 3hyhA1 ASN 137 HA -0.01 0.17 0.95 -0.75 4.76 5.12 3hyhA1 ASN 137 HB2 -0.02 0.06 -0.05 -0.04 2.88 2.82 3hyhA1 ASN 137 HB3 0.03 0.01 0.02 -0.04 2.79 2.81 3hyhA1 ASN 137 HD21 0.01 0.01 -0.17 -0.04 7.03 6.84 3hyhA1 ASN 137 HD22 -0.03 0.07 -0.17 -0.04 7.74 7.57 3hyhA1 GLU 138 H 0.02 0.12 0.17 -0.55 8.60 8.36 3hyhA1 GLU 138 HA -0.01 0.28 0.93 -0.75 4.29 4.73 3hyhA1 GLU 138 HB2 0.05 -0.11 0.14 -0.04 2.09 2.12 3hyhA1 GLU 138 HB3 0.06 -0.02 0.09 -0.04 1.99 2.09 3hyhA1 GLU 138 HG2 -0.02 0.15 -0.05 -0.04 2.34 2.38 3hyhA1 GLU 138 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20 3hyhA1 LEU 139 H 0.01 1.03 0.33 -0.55 8.37 9.19 3hyhA1 LEU 139 HA -0.18 0.06 0.46 -0.75 4.35 3.94 3hyhA1 LEU 139 HB2 -0.20 0.06 -0.05 -0.04 1.64 1.40 3hyhA1 LEU 139 HB3 0.07 0.06 0.14 -0.04 1.64 1.87 3hyhA1 LEU 139 HG -0.36 -0.04 -0.24 -0.04 1.64 0.96 3hyhA1 LEU 139 HD13 -0.87 -0.00 -0.01 -0.04 0.93 -0.00 3hyhA1 LEU 139 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.66 3hyhA1 PHE 140 H 0.32 0.18 -0.13 -0.55 8.34 8.16 3hyhA1 PHE 140 HA 0.02 0.15 0.56 -0.75 4.62 4.59 3hyhA1 PHE 140 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 3hyhA1 PHE 140 HB3 0.02 0.04 0.01 -0.04 3.06 3.09 3hyhA1 PHE 140 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 3hyhA1 PHE 140 HE2 0.14 0.04 -0.10 -0.04 7.38 7.42 3hyhA1 PHE 140 HZ 0.08 0.04 -0.11 -0.04 7.32 7.29 3hyhA1 ASP 141 H 0.12 0.09 -0.20 -0.55 8.40 7.86 3hyhA1 ASP 141 HA 0.07 0.10 0.63 -0.75 4.63 4.68 3hyhA1 ASP 141 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 3hyhA1 ASP 141 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 3hyhA1 TYR 142 H 0.14 0.31 -0.29 -0.55 8.29 7.90 3hyhA1 TYR 142 HA -0.01 0.04 0.47 -0.75 4.56 4.30 3hyhA1 TYR 142 HB2 -0.05 -0.01 0.06 -0.04 3.06 3.01 3hyhA1 TYR 142 HB3 -0.13 0.21 0.10 -0.04 2.98 3.11 3hyhA1 TYR 142 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 3hyhA1 TYR 142 HE2 0.18 -0.02 -0.06 -0.04 6.85 6.91 3hyhA1 ILE 143 H 0.03 0.29 -0.18 -0.55 8.25 7.85 3hyhA1 ILE 143 HA -0.01 0.07 0.42 -0.75 4.18 3.90 3hyhA1 ILE 143 HB -0.13 0.02 0.12 -0.04 1.89 1.86 3hyhA1 ILE 143 HG12 -0.11 -0.01 -0.01 -0.04 1.49 1.31 3hyhA1 ILE 143 HG13 -0.19 0.25 0.08 -0.04 1.21 1.30 3hyhA1 ILE 143 HG23 -0.07 0.00 -0.16 -0.04 0.93 0.66 3hyhA1 ILE 143 HD13 -0.88 -0.05 -0.12 -0.04 0.88 -0.21 3hyhA1 VAL 144 H 0.02 0.47 -0.08 -0.55 8.24 8.10 3hyhA1 VAL 144 HA 0.01 0.07 0.40 -0.75 4.13 3.85 3hyhA1 VAL 144 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 3hyhA1 VAL 144 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 3hyhA1 VAL 144 HG23 0.09 0.00 0.01 -0.04 0.95 1.01 3hyhA1 GLN 145 H -0.03 0.51 -0.12 -0.55 8.47 8.28 3hyhA1 GLN 145 HA -0.03 0.02 0.40 -0.75 4.36 3.99 3hyhA1 GLN 145 HB2 -0.05 0.18 0.12 -0.04 2.15 2.37 3hyhA1 GLN 145 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.89 3hyhA1 GLN 145 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 3hyhA1 GLN 145 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 3hyhA1 GLN 145 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3hyhA1 GLN 145 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 3hyhA1 ARG 146 H -0.14 0.30 -0.37 -0.55 8.46 7.71 3hyhA1 ARG 146 HA -0.11 0.05 0.85 -0.75 4.34 4.37 3hyhA1 ARG 146 HB2 -0.24 0.17 0.04 -0.04 1.90 1.83 3hyhA1 ARG 146 HB3 -0.17 -0.16 0.11 -0.04 1.80 1.53 3hyhA1 ARG 146 HG2 -0.28 -0.06 -0.13 -0.04 1.67 1.16 3hyhA1 ARG 146 HG3 -0.63 0.25 0.05 -0.04 1.67 1.30 3hyhA1 ARG 146 HD2 -1.10 -0.06 -0.02 -0.04 3.22 2.00 3hyhA1 ARG 146 HD3 -0.47 -0.01 -0.01 -0.04 3.22 2.69 3hyhA1 ASP 147 H -0.07 -0.02 0.09 -0.55 8.40 7.85 3hyhA1 ASP 147 HA -0.05 0.12 0.51 -0.75 4.63 4.45 3hyhA1 ASP 147 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 3hyhA1 ASP 147 HB3 -0.05 -0.03 0.12 -0.04 2.70 2.71 3hyhA1 LYS 148 H -0.06 0.04 0.11 -0.55 8.42 7.96 3hyhA1 LYS 148 HA -0.03 0.10 0.46 -0.75 4.32 4.10 3hyhA1 LYS 148 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 3hyhA1 LYS 148 HB3 -0.10 -0.12 0.12 -0.04 1.79 1.65 3hyhA1 LYS 148 HG2 -0.12 -0.08 -0.13 -0.04 1.46 1.09 3hyhA1 LYS 148 HG3 -0.04 0.14 -0.11 -0.04 1.46 1.41 3hyhA1 LYS 148 HD2 -0.15 0.17 0.07 -0.04 1.69 1.74 3hyhA1 LYS 148 HD3 -0.09 0.05 -0.23 -0.04 1.68 1.37 3hyhA1 LYS 148 HE2 -0.53 -0.01 -0.01 -0.04 2.99 2.40 3hyhA1 LYS 148 HE3 -0.26 -0.05 0.00 -0.04 2.99 2.64 3hyhA1 MET 149 H 0.01 0.23 0.23 -0.55 8.47 8.39 3hyhA1 MET 149 HA 0.02 -0.01 0.29 -0.75 4.52 4.06 3hyhA1 MET 149 HB2 0.11 -0.14 0.08 -0.04 2.15 2.16 3hyhA1 MET 149 HB3 0.09 0.14 0.11 -0.04 2.03 2.32 3hyhA1 MET 149 HG2 0.09 0.34 0.10 -0.04 2.63 3.12 3hyhA1 MET 149 HG3 0.10 -0.01 -0.20 -0.04 2.56 2.41 3hyhA1 MET 149 HE3 0.16 0.01 0.00 -0.04 2.10 2.23 3hyhA1 SER 150 H 0.02 0.07 0.17 -0.55 8.46 8.18 3hyhA1 SER 150 HA 0.02 0.15 0.54 -0.75 4.49 4.45 3hyhA1 SER 150 HB2 0.00 -0.02 0.17 -0.04 3.95 4.07 3hyhA1 SER 150 HB3 0.00 0.12 0.18 -0.04 3.93 4.19 3hyhA1 GLU 151 H 0.06 0.18 0.21 -0.55 8.60 8.51 3hyhA1 GLU 151 HA 0.16 0.15 0.45 -0.75 4.29 4.30 3hyhA1 GLU 151 HB2 0.16 0.08 0.18 -0.04 2.09 2.47 3hyhA1 GLU 151 HB3 0.11 -0.03 0.18 -0.04 1.99 2.20 3hyhA1 GLU 151 HG2 0.18 0.04 -0.18 -0.04 2.34 2.34 3hyhA1 GLU 151 HG3 0.61 0.01 0.04 -0.04 2.34 2.96 3hyhA1 GLN 152 H -0.00 0.06 -0.16 -0.55 8.47 7.83 3hyhA1 GLN 152 HA -0.14 0.14 0.42 -0.75 4.36 4.04 3hyhA1 GLN 152 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 3hyhA1 GLN 152 HB3 -0.09 0.09 -0.03 -0.04 2.02 1.94 3hyhA1 GLN 152 HG2 -0.07 0.06 0.01 -0.04 2.40 2.36 3hyhA1 GLN 152 HG3 -0.10 0.05 0.00 -0.04 2.39 2.30 3hyhA1 GLN 152 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 3hyhA1 GLN 152 HE22 -0.03 0.05 0.01 -0.04 7.69 7.67 3hyhA1 GLU 153 H -0.03 0.08 -0.33 -0.55 8.60 7.77 3hyhA1 GLU 153 HA -0.21 0.08 0.43 -0.75 4.29 3.84 3hyhA1 GLU 153 HB2 -0.02 -0.11 0.10 -0.04 2.09 2.02 3hyhA1 GLU 153 HB3 0.04 0.15 0.05 -0.04 1.99 2.19 3hyhA1 GLU 153 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.25 3hyhA1 GLU 153 HG3 -0.13 0.00 0.03 -0.04 2.34 2.21 3hyhA1 ALA 154 H 0.05 0.53 -0.12 -0.55 8.40 8.32 3hyhA1 ALA 154 HA 0.23 0.03 0.38 -0.75 4.34 4.22 3hyhA1 ALA 154 HB3 0.15 0.04 -0.03 -0.04 1.41 1.54 3hyhA1 ARG 155 H 0.02 0.56 -0.21 -0.55 8.46 8.27 3hyhA1 ARG 155 HA 0.13 -0.02 0.37 -0.75 4.34 4.06 3hyhA1 ARG 155 HB2 -0.63 -0.04 0.07 -0.04 1.90 1.26 3hyhA1 ARG 155 HB3 -0.34 0.06 0.10 -0.04 1.80 1.58 3hyhA1 ARG 155 HG2 -0.48 0.08 -0.20 -0.04 1.67 1.03 3hyhA1 ARG 155 HG3 -0.60 -0.11 0.01 -0.04 1.67 0.93 3hyhA1 ARG 155 HD2 -0.78 0.25 -0.00 -0.04 3.22 2.65 3hyhA1 ARG 155 HD3 -2.19 -0.14 -0.09 -0.04 3.22 0.75 3hyhA1 ARG 156 H -0.18 0.47 -0.19 -0.55 8.46 8.01 3hyhA1 ARG 156 HA -0.19 0.05 0.44 -0.75 4.34 3.89 3hyhA1 ARG 156 HB2 -0.23 0.07 0.18 -0.04 1.90 1.87 3hyhA1 ARG 156 HB3 -0.45 0.10 0.20 -0.04 1.80 1.61 3hyhA1 ARG 156 HG2 -0.23 -0.02 -0.14 -0.04 1.67 1.25 3hyhA1 ARG 156 HG3 -0.15 -0.01 0.08 -0.04 1.67 1.54 3hyhA1 ARG 156 HD2 -0.16 -0.04 0.02 -0.04 3.22 3.01 3hyhA1 ARG 156 HD3 -0.34 -0.01 0.03 -0.04 3.22 2.86 3hyhA1 PHE 157 H -0.23 0.47 -0.11 -0.55 8.34 7.92 3hyhA1 PHE 157 HA -0.07 0.00 0.46 -0.75 4.62 4.25 3hyhA1 PHE 157 HB2 0.04 0.13 0.13 -0.04 3.15 3.40 3hyhA1 PHE 157 HB3 -0.00 -0.09 -0.02 -0.04 3.06 2.91 3hyhA1 PHE 157 HD2 -0.04 -0.04 -0.01 -0.04 7.28 7.14 3hyhA1 PHE 157 HE2 -0.09 0.10 -0.04 -0.04 7.38 7.31 3hyhA1 PHE 157 HZ -0.68 -0.03 -0.04 -0.04 7.32 6.54 3hyhA1 PHE 158 H 0.30 0.64 -0.12 -0.55 8.34 8.61 3hyhA1 PHE 158 HA 0.13 -0.06 0.37 -0.75 4.62 4.31 3hyhA1 PHE 158 HB2 0.21 0.05 0.08 -0.04 3.15 3.45 3hyhA1 PHE 158 HB3 0.16 0.12 0.14 -0.04 3.06 3.44 3hyhA1 PHE 158 HD2 0.34 0.03 -0.05 -0.04 7.28 7.55 3hyhA1 PHE 158 HE2 0.31 0.03 -0.10 -0.04 7.38 7.58 3hyhA1 PHE 158 HZ 0.12 -0.00 -0.11 -0.04 7.32 7.28 3hyhA1 GLN 159 H -0.02 0.72 -0.10 -0.55 8.47 8.53 3hyhA1 GLN 159 HA -0.09 -0.01 0.43 -0.75 4.36 3.93 3hyhA1 GLN 159 HB2 -0.22 0.11 0.16 -0.04 2.15 2.16 3hyhA1 GLN 159 HB3 -0.29 -0.06 0.02 -0.04 2.02 1.65 3hyhA1 GLN 159 HG2 -1.30 0.00 0.02 -0.04 2.40 1.08 3hyhA1 GLN 159 HG3 -0.46 0.12 0.06 -0.04 2.39 2.07 3hyhA1 GLN 159 HE21 -0.36 0.17 -0.36 -0.04 6.97 6.38 3hyhA1 GLN 159 HE22 -0.65 0.57 0.02 -0.04 7.69 7.59 3hyhA1 GLN 160 H -0.11 0.44 -0.15 -0.55 8.47 8.10 3hyhA1 GLN 160 HA -0.20 0.02 0.47 -0.75 4.36 3.90 3hyhA1 GLN 160 HB2 -0.19 0.17 0.22 -0.04 2.15 2.31 3hyhA1 GLN 160 HB3 -0.96 -0.05 0.06 -0.04 2.02 1.04 3hyhA1 GLN 160 HG2 -0.39 -0.05 0.06 -0.04 2.40 1.98 3hyhA1 GLN 160 HG3 -0.16 0.27 0.16 -0.04 2.39 2.62 3hyhA1 GLN 160 HE21 0.10 0.08 0.06 -0.04 6.97 7.16 3hyhA1 GLN 160 HE22 0.07 -0.00 0.02 -0.04 7.69 7.74 3hyhA1 ILE 161 H -0.06 0.54 -0.09 -0.55 8.25 8.09 3hyhA1 ILE 161 HA -0.06 0.01 0.43 -0.75 4.18 3.81 3hyhA1 ILE 161 HB -0.06 0.12 0.15 -0.04 1.89 2.07 3hyhA1 ILE 161 HG12 -0.01 -0.08 -0.01 -0.04 1.49 1.34 3hyhA1 ILE 161 HG13 0.00 0.11 0.04 -0.04 1.21 1.33 3hyhA1 ILE 161 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 3hyhA1 ILE 161 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.80 3hyhA1 ILE 162 H -0.22 0.68 -0.03 -0.55 8.25 8.14 3hyhA1 ILE 162 HA -0.18 -0.07 0.40 -0.75 4.18 3.57 3hyhA1 ILE 162 HB -0.00 0.16 0.12 -0.04 1.89 2.12 3hyhA1 ILE 162 HG12 -1.06 0.23 0.10 -0.04 1.49 0.72 3hyhA1 ILE 162 HG13 -0.79 -0.02 -0.05 -0.04 1.21 0.31 3hyhA1 ILE 162 HG23 -0.28 -0.02 -0.12 -0.04 0.93 0.47 3hyhA1 ILE 162 HD13 -0.26 -0.04 -0.03 -0.04 0.88 0.51 3hyhA1 SER 163 H 0.01 0.63 -0.16 -0.55 8.46 8.39 3hyhA1 SER 163 HA 0.07 0.05 0.47 -0.75 4.49 4.32 3hyhA1 SER 163 HB2 0.09 0.09 0.18 -0.04 3.95 4.26 3hyhA1 SER 163 HB3 0.19 0.02 0.16 -0.04 3.93 4.27 3hyhA1 ALA 164 H -0.07 0.46 -0.25 -0.55 8.40 7.98 3hyhA1 ALA 164 HA -0.89 0.01 0.31 -0.75 4.34 3.02 3hyhA1 ALA 164 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 3hyhA1 VAL 165 H -0.13 0.56 -0.07 -0.55 8.24 8.05 3hyhA1 VAL 165 HA -0.12 -0.00 0.49 -0.75 4.13 3.74 3hyhA1 VAL 165 HB -0.19 0.11 0.15 -0.04 2.12 2.14 3hyhA1 VAL 165 HG13 -0.44 -0.04 -0.07 -0.04 0.97 0.38 3hyhA1 VAL 165 HG23 -0.11 0.04 0.02 -0.04 0.95 0.87 3hyhA1 GLU 166 H -0.13 0.73 -0.08 -0.55 8.60 8.57 3hyhA1 GLU 166 HA -0.14 -0.10 0.44 -0.75 4.29 3.73 3hyhA1 GLU 166 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 3hyhA1 GLU 166 HB3 0.06 0.21 0.13 -0.04 1.99 2.35 3hyhA1 GLU 166 HG2 0.02 -0.16 0.02 -0.04 2.34 2.17 3hyhA1 GLU 166 HG3 0.16 0.01 -0.04 -0.04 2.34 2.43 3hyhA1 TYR 167 H 0.07 0.55 -0.18 -0.55 8.29 8.18 3hyhA1 TYR 167 HA 0.12 0.01 0.48 -0.75 4.56 4.42 3hyhA1 TYR 167 HB2 -0.03 0.09 0.12 -0.04 3.06 3.20 3hyhA1 TYR 167 HB3 -0.19 0.15 0.09 -0.04 2.98 2.99 3hyhA1 TYR 167 HD2 0.06 0.01 -0.11 -0.04 7.15 7.08 3hyhA1 TYR 167 HE2 -0.03 -0.08 0.03 -0.04 6.85 6.73 3hyhA1 CYS 168 H 0.06 0.40 -0.20 -0.55 8.50 8.20 3hyhA1 CYS 168 HA 0.03 0.05 0.47 -0.75 4.58 4.37 3hyhA1 CYS 168 HB2 0.08 0.07 0.28 -0.04 2.97 3.35 3hyhA1 CYS 168 HB3 0.20 0.10 0.03 -0.04 2.97 3.26 3hyhA1 HIS 169 H 0.05 0.61 0.03 -0.55 8.41 8.55 3hyhA1 HIS 169 HA -0.01 0.02 0.31 -0.75 4.63 4.19 3hyhA1 HIS 169 HB2 -0.03 0.13 0.16 -0.04 3.26 3.48 3hyhA1 HIS 169 HB3 -0.04 -0.10 0.06 -0.04 3.20 3.08 3hyhA1 HIS 169 HD2 0.04 0.34 0.10 -0.04 6.97 7.42 3hyhA1 HIS 169 HE1 0.01 0.05 0.08 -0.04 7.75 7.84 3hyhA1 ARG 170 H 0.07 0.42 -0.40 -0.55 8.46 8.00 3hyhA1 ARG 170 HA -0.00 -0.03 0.44 -0.75 4.34 4.00 3hyhA1 ARG 170 HB2 0.04 0.20 0.21 -0.04 1.90 2.30 3hyhA1 ARG 170 HB3 -0.08 0.09 0.02 -0.04 1.80 1.79 3hyhA1 ARG 170 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.54 3hyhA1 ARG 170 HG3 0.03 -0.08 0.07 -0.04 1.67 1.65 3hyhA1 ARG 170 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.19 3hyhA1 ARG 170 HD3 0.12 0.04 -0.06 -0.04 3.22 3.27 3hyhA1 HIS 171 H 0.07 0.40 -0.29 -0.55 8.41 8.05 3hyhA1 HIS 171 HA -0.12 0.09 0.68 -0.75 4.63 4.53 3hyhA1 HIS 171 HB2 -0.22 0.09 0.13 -0.04 3.26 3.22 3hyhA1 HIS 171 HB3 -0.18 -0.05 0.17 -0.04 3.20 3.10 3hyhA1 HIS 171 HD2 -0.12 -0.03 0.03 -0.04 6.97 6.82 3hyhA1 HIS 171 HE1 -0.82 -0.05 0.02 -0.04 7.75 6.85 3hyhA1 LYS 172 H -0.01 0.29 -0.72 -0.55 8.42 7.42 3hyhA1 LYS 172 HA -0.02 0.03 0.24 -0.75 4.32 3.82 3hyhA1 LYS 172 HB2 -0.04 0.19 -0.21 -0.04 1.87 1.77 3hyhA1 LYS 172 HB3 -0.03 -0.09 0.20 -0.04 1.79 1.83 3hyhA1 LYS 172 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 3hyhA1 LYS 172 HG3 -0.05 0.06 -0.16 -0.04 1.46 1.28 3hyhA1 LYS 172 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 3hyhA1 LYS 172 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 3hyhA1 LYS 172 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 3hyhA1 LYS 172 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 3hyhA1 ILE 173 H -0.02 0.68 -0.19 -0.55 8.25 8.17 3hyhA1 ILE 173 HA -0.10 0.14 0.90 -0.75 4.18 4.36 3hyhA1 ILE 173 HB -0.18 0.02 0.04 -0.04 1.89 1.73 3hyhA1 ILE 173 HG12 -0.92 -0.02 -0.05 -0.04 1.49 0.46 3hyhA1 ILE 173 HG13 -0.32 0.15 -0.36 -0.04 1.21 0.63 3hyhA1 ILE 173 HG23 -0.34 -0.03 -0.24 -0.04 0.93 0.28 3hyhA1 ILE 173 HD13 -0.77 -0.01 -0.03 -0.04 0.88 0.02 3hyhA1 VAL 174 H 0.03 0.25 0.03 -0.55 8.24 7.99 3hyhA1 VAL 174 HA 0.15 0.05 0.78 -0.75 4.13 4.35 3hyhA1 VAL 174 HB 0.01 0.09 0.04 -0.04 2.12 2.22 3hyhA1 VAL 174 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 3hyhA1 VAL 174 HG23 -0.14 -0.00 -0.15 -0.04 0.95 0.62 3hyhA1 HIS 175 H 0.34 0.07 0.08 -0.55 8.41 8.35 3hyhA1 HIS 175 HA 0.31 0.21 0.34 -0.75 4.63 4.74 3hyhA1 HIS 175 HB2 0.18 0.12 0.05 -0.04 3.26 3.57 3hyhA1 HIS 175 HB3 0.11 -0.15 0.11 -0.04 3.20 3.24 3hyhA1 HIS 175 HD2 -0.23 0.13 -0.07 -0.04 6.97 6.75 3hyhA1 HIS 175 HE1 -0.10 0.14 -0.24 -0.04 7.75 7.51 3hyhA1 ARG 176 H 0.24 0.01 0.00 -0.55 8.46 8.16 3hyhA1 ARG 176 HA 0.10 -0.04 0.20 -0.75 4.34 3.85 3hyhA1 ARG 176 HB2 0.06 0.36 -0.35 -0.04 1.90 1.93 3hyhA1 ARG 176 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 3hyhA1 ARG 176 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.51 3hyhA1 ARG 176 HG3 0.02 -0.08 -0.31 -0.04 1.67 1.26 3hyhA1 ARG 176 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 3hyhA1 ARG 176 HD3 -0.07 -0.00 0.01 -0.04 3.22 3.11 3hyhA1 ASP 177 H 0.57 -0.05 -0.51 -0.55 8.40 7.86 3hyhA1 ASP 177 HA 0.11 0.23 0.67 -0.75 4.63 4.89 3hyhA1 ASP 177 HB2 0.06 0.13 -0.27 -0.04 2.71 2.59 3hyhA1 ASP 177 HB3 0.14 -0.13 -0.01 -0.04 2.70 2.66 3hyhA1 LEU 178 H 0.09 0.08 -0.10 -0.55 8.37 7.90 3hyhA1 LEU 178 HA -0.24 0.03 0.55 -0.75 4.35 3.94 3hyhA1 LEU 178 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 3hyhA1 LEU 178 HB3 -0.11 0.08 -0.06 -0.04 1.64 1.51 3hyhA1 LEU 178 HG -0.29 -0.21 -0.02 -0.04 1.64 1.08 3hyhA1 LEU 178 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 3hyhA1 LEU 178 HD23 -0.63 0.03 -0.05 -0.04 0.89 0.20 3hyhA1 LYS 179 H -0.22 0.15 0.18 -0.55 8.42 7.98 3hyhA1 LYS 179 HA -0.84 0.20 0.64 -0.75 4.32 3.57 3hyhA1 LYS 179 HB2 -0.36 0.00 0.08 -0.04 1.87 1.54 3hyhA1 LYS 179 HB3 -0.17 0.09 -0.42 -0.04 1.79 1.24 3hyhA1 LYS 179 HG2 -0.09 0.36 -0.03 -0.04 1.46 1.66 3hyhA1 LYS 179 HG3 -0.20 -0.33 -0.18 -0.04 1.46 0.71 3hyhA1 LYS 179 HD2 -0.08 -0.04 0.03 -0.04 1.69 1.56 3hyhA1 LYS 179 HD3 -0.11 -0.02 0.10 -0.04 1.68 1.60 3hyhA1 LYS 179 HE2 -0.02 0.02 -0.33 -0.04 2.99 2.62 3hyhA1 LYS 179 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.80 3hyhA1 PRO 180 HA -1.40 0.12 0.53 -0.51 4.44 3.17 3hyhA1 PRO 180 HB2 -0.33 0.03 0.09 -0.04 2.28 2.03 3hyhA1 PRO 180 HB3 -0.65 0.03 0.08 -0.04 2.02 1.44 3hyhA1 PRO 180 HG2 -0.29 0.09 0.07 -0.04 2.03 1.85 3hyhA1 PRO 180 HG3 -1.08 0.09 0.05 -0.04 2.03 1.06 3hyhA1 PRO 180 HD2 -0.42 0.10 0.18 -0.04 3.68 3.50 3hyhA1 PRO 180 HD3 -1.18 0.17 0.17 -0.04 3.65 2.77 3hyhA1 GLU 181 H -0.24 0.19 -0.00 -0.55 8.60 8.00 3hyhA1 GLU 181 HA -0.07 0.08 0.30 -0.75 4.29 3.84 3hyhA1 GLU 181 HB2 -0.09 0.00 0.01 -0.04 2.09 1.97 3hyhA1 GLU 181 HB3 -0.05 0.05 0.03 -0.04 1.99 1.98 3hyhA1 GLU 181 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.32 3hyhA1 GLU 181 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 3hyhA1 ASN 182 H -0.17 0.09 -0.72 -0.55 8.53 7.18 3hyhA1 ASN 182 HA -0.06 0.17 0.59 -0.75 4.76 4.71 3hyhA1 ASN 182 HB2 -0.05 -0.13 0.11 -0.04 2.88 2.77 3hyhA1 ASN 182 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.72 3hyhA1 ASN 182 HD21 -0.19 -0.33 0.52 -0.04 7.03 6.98 3hyhA1 ASN 182 HD22 -0.04 0.38 0.15 -0.04 7.74 8.19 3hyhA1 LEU 183 H -0.09 0.28 -0.14 -0.55 8.37 7.88 3hyhA1 LEU 183 HA -0.06 0.22 0.97 -0.75 4.35 4.72 3hyhA1 LEU 183 HB2 0.07 -0.02 0.24 -0.04 1.64 1.89 3hyhA1 LEU 183 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 3hyhA1 LEU 183 HG -0.09 -0.00 -0.03 -0.04 1.64 1.47 3hyhA1 LEU 183 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 3hyhA1 LEU 183 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 3hyhA1 LEU 184 H -0.05 0.65 0.20 -0.55 8.37 8.63 3hyhA1 LEU 184 HA -0.05 0.08 0.77 -0.75 4.35 4.40 3hyhA1 LEU 184 HB2 -0.05 0.01 0.05 -0.04 1.64 1.62 3hyhA1 LEU 184 HB3 -0.08 0.08 0.08 -0.04 1.64 1.68 3hyhA1 LEU 184 HG -0.05 -0.02 -0.06 -0.04 1.64 1.48 3hyhA1 LEU 184 HD13 -0.05 0.04 0.00 -0.04 0.93 0.88 3hyhA1 LEU 184 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 3hyhA1 LEU 185 H -0.07 0.76 0.15 -0.55 8.37 8.66 3hyhA1 LEU 185 HA -0.05 0.29 0.69 -0.75 4.35 4.53 3hyhA1 LEU 185 HB2 -0.09 -0.07 -0.27 -0.04 1.64 1.17 3hyhA1 LEU 185 HB3 -0.09 0.06 -0.19 -0.04 1.64 1.39 3hyhA1 LEU 185 HG -0.28 -0.07 -0.35 -0.04 1.64 0.90 3hyhA1 LEU 185 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.31 3hyhA1 LEU 185 HD23 -0.24 -0.00 -0.36 -0.04 0.89 0.25 3hyhA1 ASP 186 H 0.00 0.53 0.12 -0.55 8.40 8.51 3hyhA1 ASP 186 HA -0.08 0.08 0.83 -0.75 4.63 4.71 3hyhA1 ASP 186 HB2 -0.02 0.01 0.24 -0.04 2.71 2.90 3hyhA1 ASP 186 HB3 -0.00 0.15 0.07 -0.04 2.70 2.87 3hyhA1 GLU 187 H -0.08 0.22 0.17 -0.55 8.60 8.37 3hyhA1 GLU 187 HA -0.06 0.13 0.36 -0.75 4.29 3.97 3hyhA1 GLU 187 HB2 -0.18 0.06 0.11 -0.04 2.09 2.04 3hyhA1 GLU 187 HB3 -0.07 0.01 0.13 -0.04 1.99 2.02 3hyhA1 GLU 187 HG2 -0.14 -0.05 0.15 -0.04 2.34 2.25 3hyhA1 GLU 187 HG3 -0.65 0.04 -0.06 -0.04 2.34 1.62 3hyhA1 HIS 188 H -0.05 0.01 -0.37 -0.55 8.41 7.46 3hyhA1 HIS 188 HA 0.02 0.25 0.82 -0.75 4.63 4.96 3hyhA1 HIS 188 HB2 0.01 -0.03 -0.01 -0.04 3.26 3.20 3hyhA1 HIS 188 HB3 0.01 0.05 0.12 -0.04 3.20 3.34 3hyhA1 HIS 188 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 3hyhA1 HIS 188 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 3hyhA1 LEU 189 H 0.03 0.49 -0.35 -0.55 8.37 8.00 3hyhA1 LEU 189 HA 0.02 0.06 0.19 -0.75 4.35 3.86 3hyhA1 LEU 189 HB2 0.06 0.14 -0.15 -0.04 1.64 1.64 3hyhA1 LEU 189 HB3 0.10 -0.03 0.12 -0.04 1.64 1.79 3hyhA1 LEU 189 HG 0.04 0.02 -0.19 -0.04 1.64 1.48 3hyhA1 LEU 189 HD13 0.09 -0.00 -0.11 -0.04 0.93 0.86 3hyhA1 LEU 189 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 3hyhA1 ASN 190 H 0.11 -0.09 -0.32 -0.55 8.53 7.68 3hyhA1 ASN 190 HA 0.21 0.16 0.81 -0.75 4.76 5.19 3hyhA1 ASN 190 HB2 0.14 -0.15 0.02 -0.04 2.88 2.85 3hyhA1 ASN 190 HB3 0.30 0.20 -0.03 -0.04 2.79 3.22 3hyhA1 ASN 190 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 3hyhA1 ASN 190 HD22 0.12 -0.10 -0.06 -0.04 7.74 7.67 3hyhA1 VAL 191 H 0.11 0.13 0.10 -0.55 8.24 8.04 3hyhA1 VAL 191 HA -0.01 0.28 0.60 -0.75 4.13 4.24 3hyhA1 VAL 191 HB -0.05 -0.02 0.08 -0.04 2.12 2.08 3hyhA1 VAL 191 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3hyhA1 VAL 191 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.86 3hyhA1 LYS 192 H 0.00 0.58 0.16 -0.55 8.42 8.61 3hyhA1 LYS 192 HA 0.08 0.21 0.41 -0.75 4.32 4.27 3hyhA1 LYS 192 HB2 -0.01 -0.10 -0.06 -0.04 1.87 1.65 3hyhA1 LYS 192 HB3 0.01 0.01 -0.23 -0.04 1.79 1.55 3hyhA1 LYS 192 HG2 0.05 0.07 -0.61 -0.04 1.46 0.93 3hyhA1 LYS 192 HG3 0.01 -0.09 -0.23 -0.04 1.46 1.11 3hyhA1 LYS 192 HD2 0.02 -0.07 -0.22 -0.04 1.69 1.38 3hyhA1 LYS 192 HD3 0.05 0.09 -0.20 -0.04 1.68 1.58 3hyhA1 LYS 192 HE2 0.08 0.01 -0.16 -0.04 2.99 2.88 3hyhA1 LYS 192 HE3 0.04 -0.18 -0.09 -0.04 2.99 2.71 3hyhA1 ILE 193 H 0.01 0.75 0.22 -0.55 8.25 8.69 3hyhA1 ILE 193 HA -0.11 0.12 0.81 -0.75 4.18 4.25 3hyhA1 ILE 193 HB -0.07 0.05 0.24 -0.04 1.89 2.06 3hyhA1 ILE 193 HG12 -0.15 -0.06 0.05 -0.04 1.49 1.29 3hyhA1 ILE 193 HG13 -0.05 0.17 0.11 -0.04 1.21 1.39 3hyhA1 ILE 193 HG23 -0.33 -0.02 -0.10 -0.04 0.93 0.43 3hyhA1 ILE 193 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 3hyhA1 ALA 194 H -0.09 0.34 0.35 -0.55 8.40 8.45 3hyhA1 ALA 194 HA -0.02 0.24 0.96 -0.75 4.34 4.76 3hyhA1 ALA 194 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3hyhA1 ASP 195 H -0.13 -0.07 0.03 -0.55 8.40 7.68 3hyhA1 ASP 195 HA 0.03 0.42 1.16 -0.75 4.63 5.48 3hyhA1 ASP 195 HB2 0.01 0.30 -0.33 -0.04 2.71 2.65 3hyhA1 ASP 195 HB3 -0.02 -0.03 -0.22 -0.04 2.70 2.40 3hyhA1 PHE 196 H -0.22 0.01 0.05 -0.55 8.34 7.63 3hyhA1 PHE 196 HA -0.60 -0.01 0.27 -0.75 4.62 3.52 3hyhA1 PHE 196 HB2 -0.02 0.33 0.42 -0.04 3.15 3.84 3hyhA1 PHE 196 HB3 -0.00 0.02 0.19 -0.04 3.06 3.22 3hyhA1 PHE 196 HD2 0.01 0.10 -0.17 -0.04 7.28 7.17 3hyhA1 PHE 196 HE2 0.15 0.04 -0.16 -0.04 7.38 7.36 3hyhA1 PHE 196 HZ 0.11 0.04 -0.12 -0.04 7.32 7.30 3hyhA1 GLY 197 H -0.01 -0.03 -0.35 -0.55 8.43 7.49 3hyhA1 GLY 197 HA2 -0.01 0.00 0.23 -0.51 4.01 3.72 3hyhA1 GLY 197 HA3 -0.01 0.27 0.70 -0.51 4.01 4.46 3hyhA1 LEU 198 H 0.01 0.26 -0.20 -0.55 8.37 7.89 3hyhA1 LEU 198 HA -0.00 0.15 0.88 -0.75 4.35 4.63 3hyhA1 LEU 198 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 3hyhA1 LEU 198 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 3hyhA1 LEU 198 HG -0.02 -0.03 -0.15 -0.04 1.64 1.41 3hyhA1 LEU 198 HD13 -0.01 0.03 -0.20 -0.04 0.93 0.70 3hyhA1 LEU 198 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 3hyhA1 SER 199 H 0.00 0.17 -0.07 -0.55 8.46 8.01 3hyhA1 SER 199 HA 0.00 0.15 0.22 -0.75 4.49 4.11 3hyhA1 SER 199 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 3hyhA1 SER 199 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.92 3hyhA1 PRO 215 HA 0.08 0.06 0.20 -0.51 4.44 4.27 3hyhA1 PRO 215 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.13 3hyhA1 PRO 215 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 3hyhA1 PRO 215 HG2 0.01 -0.09 0.07 -0.04 2.03 1.98 3hyhA1 PRO 215 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 3hyhA1 PRO 215 HD2 0.13 -0.04 0.05 -0.04 3.68 3.78 3hyhA1 PRO 215 HD3 0.07 0.06 0.04 -0.04 3.65 3.78 3hyhA1 ASN 216 H 0.00 0.15 0.06 -0.55 8.53 8.19 3hyhA1 ASN 216 HA -0.03 0.14 0.36 -0.75 4.76 4.47 3hyhA1 ASN 216 HB2 -0.22 -0.02 0.09 -0.04 2.88 2.69 3hyhA1 ASN 216 HB3 -0.43 0.01 -0.01 -0.04 2.79 2.32 3hyhA1 ASN 216 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.91 3hyhA1 ASN 216 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 3hyhA1 TYR 217 H 0.20 0.03 -0.55 -0.55 8.29 7.41 3hyhA1 TYR 217 HA 0.21 0.18 0.67 -0.75 4.56 4.87 3hyhA1 TYR 217 HB2 0.05 -0.02 -0.07 -0.04 3.06 2.98 3hyhA1 TYR 217 HB3 0.10 0.13 0.13 -0.04 2.98 3.31 3hyhA1 TYR 217 HD2 0.06 0.05 -0.05 -0.04 7.15 7.16 3hyhA1 TYR 217 HE2 0.15 0.01 -0.10 -0.04 6.85 6.88 3hyhA1 ALA 218 H 0.15 0.31 -0.24 -0.55 8.40 8.07 3hyhA1 ALA 218 HA 0.08 0.02 0.55 -0.75 4.34 4.24 3hyhA1 ALA 218 HB3 0.03 0.02 -0.00 -0.04 1.41 1.42 3hyhA1 ALA 219 H -0.15 0.06 0.17 -0.55 8.40 7.94 3hyhA1 ALA 219 HA -2.11 0.20 0.44 -0.75 4.34 2.12 3hyhA1 ALA 219 HB3 -0.36 0.01 0.18 -0.04 1.41 1.19 3hyhA1 PRO 220 HA -0.35 0.06 0.35 -0.51 4.44 3.99 3hyhA1 PRO 220 HB2 -0.33 0.01 0.05 -0.04 2.28 1.97 3hyhA1 PRO 220 HB3 -0.29 0.03 0.07 -0.04 2.02 1.79 3hyhA1 PRO 220 HG2 -0.63 0.05 0.07 -0.04 2.03 1.48 3hyhA1 PRO 220 HG3 -0.78 0.29 -0.01 -0.04 2.03 1.49 3hyhA1 PRO 220 HD2 -1.19 0.09 0.20 -0.04 3.68 2.74 3hyhA1 PRO 220 HD3 -3.16 0.17 0.17 -0.04 3.65 0.79 3hyhA1 GLU 221 H -0.31 0.09 -0.21 -0.55 8.60 7.61 3hyhA1 GLU 221 HA -0.14 0.13 0.48 -0.75 4.29 4.00 3hyhA1 GLU 221 HB2 -0.10 0.30 -0.00 -0.04 2.09 2.24 3hyhA1 GLU 221 HB3 -0.12 -0.08 0.04 -0.04 1.99 1.79 3hyhA1 GLU 221 HG2 -0.17 -0.03 -0.17 -0.04 2.34 1.93 3hyhA1 GLU 221 HG3 -0.13 0.10 -0.10 -0.04 2.34 2.16 3hyhA1 VAL 222 H -0.21 0.05 -0.35 -0.55 8.24 7.18 3hyhA1 VAL 222 HA -0.09 0.13 0.58 -0.75 4.13 3.99 3hyhA1 VAL 222 HB -0.12 0.06 0.09 -0.04 2.12 2.11 3hyhA1 VAL 222 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 3hyhA1 VAL 222 HG23 -0.08 -0.04 0.04 -0.04 0.95 0.83 3hyhA1 ILE 223 H -0.14 0.24 -0.28 -0.55 8.25 7.52 3hyhA1 ILE 223 HA -0.05 -0.00 0.40 -0.75 4.18 3.78 3hyhA1 ILE 223 HB -0.10 0.11 0.12 -0.04 1.89 1.98 3hyhA1 ILE 223 HG12 0.15 -0.08 -0.03 -0.04 1.49 1.49 3hyhA1 ILE 223 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 3hyhA1 ILE 223 HG23 -0.10 -0.04 -0.12 -0.04 0.93 0.63 3hyhA1 ILE 223 HD13 0.06 0.01 -0.10 -0.04 0.88 0.80 3hyhA1 SER 224 H -0.12 0.38 -0.01 -0.55 8.46 8.17 3hyhA1 SER 224 HA -0.11 -0.01 0.58 -0.75 4.49 4.20 3hyhA1 SER 224 HB2 -0.08 -0.20 0.10 -0.04 3.95 3.73 3hyhA1 SER 224 HB3 -0.10 -0.03 0.08 -0.04 3.93 3.84 3hyhA1 GLY 225 H -0.07 -0.02 0.14 -0.55 8.43 7.94 3hyhA1 GLY 225 HA2 -0.04 0.14 0.49 -0.51 4.01 4.09 3hyhA1 GLY 225 HA3 -0.04 -0.11 0.34 -0.51 4.01 3.69 3hyhA1 LYS 226 H -0.04 -0.09 -0.05 -0.55 8.42 7.68 3hyhA1 LYS 226 HA -0.01 0.02 0.22 -0.75 4.32 3.79 3hyhA1 LYS 226 HB2 -0.03 0.00 0.03 -0.04 1.87 1.82 3hyhA1 LYS 226 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 3hyhA1 LYS 226 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 3hyhA1 LYS 226 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 3hyhA1 LYS 226 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.56 3hyhA1 LYS 226 HD3 -0.04 0.00 0.06 -0.04 1.68 1.66 3hyhA1 LYS 226 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hyhA1 LYS 226 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 3hyhA1 LEU 227 H -0.00 -0.02 0.07 -0.55 8.37 7.87 3hyhA1 LEU 227 HA 0.02 -0.13 0.43 -0.75 4.35 3.92 3hyhA1 LEU 227 HB2 -0.06 0.22 0.26 -0.04 1.64 2.03 3hyhA1 LEU 227 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 3hyhA1 LEU 227 HG -0.04 -0.10 -0.41 -0.04 1.64 1.05 3hyhA1 LEU 227 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 3hyhA1 LEU 227 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3hyhA1 TYR 228 H 0.14 -0.01 0.11 -0.55 8.29 7.97 3hyhA1 TYR 228 HA -0.03 0.14 0.50 -0.75 4.56 4.42 3hyhA1 TYR 228 HB2 -0.02 0.02 0.09 -0.04 3.06 3.10 3hyhA1 TYR 228 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.96 3hyhA1 TYR 228 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 3hyhA1 TYR 228 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.71 3hyhA1 ALA 229 H -0.47 0.19 0.09 -0.55 8.40 7.66 3hyhA1 ALA 229 HA -0.30 0.07 0.69 -0.75 4.34 4.04 3hyhA1 ALA 229 HB3 -0.21 0.04 0.08 -0.04 1.41 1.28 3hyhA1 GLY 230 H -0.33 0.20 0.00 -0.55 8.43 7.75 3hyhA1 GLY 230 HA2 -0.32 0.21 0.54 -0.51 4.01 3.93 3hyhA1 GLY 230 HA3 -0.06 0.03 0.34 -0.51 4.01 3.81 3hyhA1 PRO 231 HA -0.40 0.05 0.47 -0.51 4.44 4.05 3hyhA1 PRO 231 HB2 -0.13 0.02 0.03 -0.04 2.28 2.16 3hyhA1 PRO 231 HB3 -0.77 0.07 0.13 -0.04 2.02 1.40 3hyhA1 PRO 231 HG2 -0.10 0.08 0.09 -0.04 2.03 2.05 3hyhA1 PRO 231 HG3 -0.24 0.13 0.08 -0.04 2.03 1.96 3hyhA1 PRO 231 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 3hyhA1 PRO 231 HD3 -0.00 0.19 0.20 -0.04 3.65 4.00 3hyhA1 GLU 232 H -0.03 0.12 -0.36 -0.55 8.60 7.78 3hyhA1 GLU 232 HA 0.08 0.08 0.38 -0.75 4.29 4.07 3hyhA1 GLU 232 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.05 3hyhA1 GLU 232 HB3 0.07 0.15 0.14 -0.04 1.99 2.31 3hyhA1 GLU 232 HG2 0.04 0.28 0.03 -0.04 2.34 2.65 3hyhA1 GLU 232 HG3 0.02 -0.08 0.03 -0.04 2.34 2.27 3hyhA1 VAL 233 H -0.02 0.47 -0.32 -0.55 8.24 7.83 3hyhA1 VAL 233 HA 0.05 0.11 0.59 -0.75 4.13 4.13 3hyhA1 VAL 233 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 3hyhA1 VAL 233 HG13 -0.13 0.02 0.00 -0.04 0.97 0.83 3hyhA1 VAL 233 HG23 -0.00 0.07 -0.09 -0.04 0.95 0.89 3hyhA1 ASP 234 H 0.12 0.32 -0.10 -0.55 8.40 8.19 3hyhA1 ASP 234 HA 0.15 0.02 0.61 -0.75 4.63 4.66 3hyhA1 ASP 234 HB2 0.33 0.24 0.18 -0.04 2.71 3.42 3hyhA1 ASP 234 HB3 0.13 0.02 0.05 -0.04 2.70 2.86 3hyhA1 VAL 235 H 0.17 0.23 -0.17 -0.55 8.24 7.92 3hyhA1 VAL 235 HA 0.13 0.01 0.53 -0.75 4.13 4.04 3hyhA1 VAL 235 HB 0.14 0.14 0.20 -0.04 2.12 2.56 3hyhA1 VAL 235 HG13 0.11 0.11 -0.07 -0.04 0.97 1.07 3hyhA1 VAL 235 HG23 0.10 0.01 -0.00 -0.04 0.95 1.02 3hyhA1 TRP 236 H 0.32 0.42 -0.08 -0.55 7.97 8.09 3hyhA1 TRP 236 HA 0.05 0.16 0.36 -0.75 4.62 4.44 3hyhA1 TRP 236 HB2 0.02 0.10 0.18 -0.04 3.23 3.49 3hyhA1 TRP 236 HB3 0.03 0.01 0.22 -0.04 3.23 3.45 3hyhA1 TRP 236 HD1 0.05 0.11 -0.62 -0.04 7.22 6.72 3hyhA1 TRP 236 HE1 -0.06 0.08 -0.34 -0.04 10.20 9.83 3hyhA1 TRP 236 HE3 0.00 0.13 -0.01 -0.04 7.59 7.68 3hyhA1 TRP 236 HZ2 -1.08 -0.01 -0.05 -0.04 7.44 6.27 3hyhA1 TRP 236 HZ3 -0.01 -0.08 -0.70 -0.04 7.13 6.30 3hyhA1 TRP 236 HH2 -0.25 0.06 -0.05 -0.04 7.19 6.91 3hyhA1 SER 237 H 0.35 0.40 -0.12 -0.55 8.46 8.53 3hyhA1 SER 237 HA 0.37 0.15 0.46 -0.75 4.49 4.72 3hyhA1 SER 237 HB2 0.17 -0.07 0.19 -0.04 3.95 4.20 3hyhA1 SER 237 HB3 0.19 0.03 0.08 -0.04 3.93 4.19 3hyhA1 CYS 238 H 0.17 0.60 -0.19 -0.55 8.50 8.54 3hyhA1 CYS 238 HA 0.21 -0.04 0.54 -0.75 4.58 4.54 3hyhA1 CYS 238 HB2 0.17 0.14 0.16 -0.04 2.97 3.40 3hyhA1 CYS 238 HB3 0.31 -0.06 0.01 -0.04 2.97 3.19 3hyhA1 GLY 239 H 0.08 0.59 -0.26 -0.55 8.43 8.29 3hyhA1 GLY 239 HA2 -0.02 -0.03 0.49 -0.51 4.01 3.94 3hyhA1 GLY 239 HA3 -0.13 0.12 0.25 -0.51 4.01 3.73 3hyhA1 VAL 240 H -0.06 0.54 -0.07 -0.55 8.24 8.10 3hyhA1 VAL 240 HA -0.15 0.02 0.59 -0.75 4.13 3.83 3hyhA1 VAL 240 HB 0.20 0.13 0.17 -0.04 2.12 2.59 3hyhA1 VAL 240 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.67 3hyhA1 VAL 240 HG23 -0.11 0.07 0.02 -0.04 0.95 0.88 3hyhA1 ILE 241 H 0.23 0.61 -0.10 -0.55 8.25 8.45 3hyhA1 ILE 241 HA 0.40 -0.03 0.36 -0.75 4.18 4.15 3hyhA1 ILE 241 HB 0.25 0.10 0.14 -0.04 1.89 2.34 3hyhA1 ILE 241 HG12 0.38 -0.10 -0.10 -0.04 1.49 1.63 3hyhA1 ILE 241 HG13 0.36 0.14 0.01 -0.04 1.21 1.68 3hyhA1 ILE 241 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.89 3hyhA1 ILE 241 HD13 0.11 -0.03 -0.22 -0.04 0.88 0.70 3hyhA1 LEU 242 H 0.13 0.66 -0.16 -0.55 8.37 8.44 3hyhA1 LEU 242 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 3hyhA1 LEU 242 HB2 -0.51 0.03 0.09 -0.04 1.64 1.21 3hyhA1 LEU 242 HB3 -0.21 0.12 0.12 -0.04 1.64 1.63 3hyhA1 LEU 242 HG -0.31 -0.01 -0.25 -0.04 1.64 1.04 3hyhA1 LEU 242 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 3hyhA1 LEU 242 HD23 -0.86 -0.01 -0.06 -0.04 0.89 -0.08 3hyhA1 TYR 243 H 0.06 0.55 -0.22 -0.55 8.29 8.12 3hyhA1 TYR 243 HA -0.12 -0.04 0.43 -0.75 4.56 4.07 3hyhA1 TYR 243 HB2 -0.22 0.10 0.17 -0.04 3.06 3.07 3hyhA1 TYR 243 HB3 -0.15 0.11 0.22 -0.04 2.98 3.12 3hyhA1 TYR 243 HD2 -0.13 0.10 -0.14 -0.04 7.15 6.93 3hyhA1 TYR 243 HE2 -0.01 0.04 -0.19 -0.04 6.85 6.65 3hyhA1 VAL 244 H 0.17 0.61 -0.16 -0.55 8.24 8.32 3hyhA1 VAL 244 HA 0.16 0.14 0.33 -0.75 4.13 4.01 3hyhA1 VAL 244 HB 0.08 0.07 0.07 -0.04 2.12 2.30 3hyhA1 VAL 244 HG13 0.12 -0.04 -0.19 -0.04 0.97 0.81 3hyhA1 VAL 244 HG23 0.28 0.14 -0.02 -0.04 0.95 1.31 3hyhA1 MET 245 H 0.02 0.54 -0.10 -0.55 8.47 8.38 3hyhA1 MET 245 HA -0.01 0.01 0.38 -0.75 4.52 4.14 3hyhA1 MET 245 HB2 0.06 0.09 0.13 -0.04 2.15 2.39 3hyhA1 MET 245 HB3 0.11 -0.09 0.03 -0.04 2.03 2.04 3hyhA1 MET 245 HG2 -0.09 -0.05 -0.00 -0.04 2.63 2.45 3hyhA1 MET 245 HG3 -0.01 0.23 0.03 -0.04 2.56 2.77 3hyhA1 MET 245 HE3 0.25 -0.02 -0.10 -0.04 2.10 2.19 3hyhA1 LEU 246 H -0.03 0.49 -0.25 -0.55 8.37 8.04 3hyhA1 LEU 246 HA 0.03 0.09 0.47 -0.75 4.35 4.19 3hyhA1 LEU 246 HB2 -0.12 0.25 0.15 -0.04 1.64 1.88 3hyhA1 LEU 246 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 3hyhA1 LEU 246 HG -0.03 -0.10 0.01 -0.04 1.64 1.48 3hyhA1 LEU 246 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 3hyhA1 LEU 246 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 3hyhA1 CYS 247 H -0.10 0.60 0.02 -0.55 8.50 8.48 3hyhA1 CYS 247 HA 0.22 0.10 0.73 -0.75 4.58 4.88 3hyhA1 CYS 247 HB2 -0.31 0.13 0.03 -0.04 2.97 2.78 3hyhA1 CYS 247 HB3 -0.07 -0.08 0.05 -0.04 2.97 2.83 3hyhA1 ARG 248 H 0.01 0.49 -0.07 -0.55 8.46 8.33 3hyhA1 ARG 248 HA 0.03 0.08 0.32 -0.75 4.34 4.02 3hyhA1 ARG 248 HB2 -0.01 0.04 -0.25 -0.04 1.90 1.64 3hyhA1 ARG 248 HB3 0.01 -0.06 0.25 -0.04 1.80 1.96 3hyhA1 ARG 248 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 3hyhA1 ARG 248 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.50 3hyhA1 ARG 248 HD2 -0.03 0.20 -0.40 -0.04 3.22 2.95 3hyhA1 ARG 248 HD3 -0.03 -0.19 -0.03 -0.04 3.22 2.92 3hyhA1 ARG 249 H 0.10 0.27 -0.21 -0.55 8.46 8.07 3hyhA1 ARG 249 HA 0.08 0.00 0.21 -0.75 4.34 3.88 3hyhA1 ARG 249 HB2 0.09 -0.01 0.04 -0.04 1.90 1.99 3hyhA1 ARG 249 HB3 0.08 0.11 0.17 -0.04 1.80 2.12 3hyhA1 ARG 249 HG2 0.11 0.25 -0.35 -0.04 1.67 1.64 3hyhA1 ARG 249 HG3 0.27 -0.04 -0.25 -0.04 1.67 1.61 3hyhA1 ARG 249 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 3hyhA1 ARG 249 HD3 0.11 -0.05 -0.06 -0.04 3.22 3.19 3hyhA1 LEU 250 H 0.05 0.10 0.08 -0.55 8.37 8.04 3hyhA1 LEU 250 HA -0.04 0.19 0.63 -0.75 4.35 4.37 3hyhA1 LEU 250 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.62 3hyhA1 LEU 250 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 3hyhA1 LEU 250 HG 0.06 -0.02 -0.07 -0.04 1.64 1.57 3hyhA1 LEU 250 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3hyhA1 LEU 250 HD23 -0.19 0.02 -0.06 -0.04 0.89 0.62 3hyhA1 PRO 251 HA -0.70 0.13 0.42 -0.51 4.44 3.78 3hyhA1 PRO 251 HB2 -1.77 0.08 -0.09 -0.04 2.28 0.45 3hyhA1 PRO 251 HB3 -2.19 0.05 0.05 -0.04 2.02 -0.11 3hyhA1 PRO 251 HG2 -0.93 0.07 0.07 -0.04 2.03 1.19 3hyhA1 PRO 251 HG3 -0.97 0.06 0.07 -0.04 2.03 1.15 3hyhA1 PRO 251 HD2 -0.35 0.05 0.22 -0.04 3.68 3.57 3hyhA1 PRO 251 HD3 -0.44 0.20 0.23 -0.04 3.65 3.59 3hyhA1 PHE 252 H -0.26 0.05 -0.13 -0.55 8.34 7.45 3hyhA1 PHE 252 HA -0.05 0.34 0.72 -0.75 4.62 4.88 3hyhA1 PHE 252 HB2 -0.06 -0.02 -0.02 -0.04 3.15 3.01 3hyhA1 PHE 252 HB3 -0.01 -0.02 0.02 -0.04 3.06 3.02 3hyhA1 PHE 252 HD2 -0.01 0.14 -0.14 -0.04 7.28 7.23 3hyhA1 PHE 252 HE2 -0.26 -0.03 -0.38 -0.04 7.38 6.67 3hyhA1 PHE 252 HZ -0.71 0.05 -0.15 -0.04 7.32 6.47 3hyhA1 ASP 253 H -0.06 0.08 -0.33 -0.55 8.40 7.54 3hyhA1 ASP 253 HA -0.02 0.00 0.28 -0.75 4.63 4.14 3hyhA1 ASP 253 HB2 -0.04 -0.08 0.05 -0.04 2.71 2.60 3hyhA1 ASP 253 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.70 3hyhA1 ASP 254 H -0.03 0.30 0.20 -0.55 8.40 8.32 3hyhA1 ASP 254 HA -0.00 0.11 0.43 -0.75 4.63 4.41 3hyhA1 ASP 254 HB2 0.01 0.25 -0.15 -0.04 2.71 2.78 3hyhA1 ASP 254 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.62 3hyhA1 GLU 255 H -0.00 0.19 0.11 -0.55 8.60 8.35 3hyhA1 GLU 255 HA -0.01 0.12 0.50 -0.75 4.29 4.15 3hyhA1 GLU 255 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 3hyhA1 GLU 255 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 3hyhA1 GLU 255 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 3hyhA1 GLU 255 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3hyhA1 SER 256 H -0.00 0.04 -0.26 -0.55 8.46 7.68 3hyhA1 SER 256 HA 0.00 0.19 0.79 -0.75 4.49 4.72 3hyhA1 SER 256 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 3hyhA1 SER 256 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 3hyhA1 ILE 257 H 0.01 0.20 0.18 -0.55 8.25 8.09 3hyhA1 ILE 257 HA -0.08 0.09 0.29 -0.75 4.18 3.73 3hyhA1 ILE 257 HB 0.07 0.00 0.17 -0.04 1.89 2.09 3hyhA1 ILE 257 HG12 0.02 0.02 0.14 -0.04 1.49 1.63 3hyhA1 ILE 257 HG13 0.06 0.02 0.06 -0.04 1.21 1.31 3hyhA1 ILE 257 HG23 0.24 0.01 -0.11 -0.04 0.93 1.03 3hyhA1 ILE 257 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 3hyhA1 PRO 258 HA 0.18 0.10 0.43 -0.51 4.44 4.65 3hyhA1 PRO 258 HB2 0.05 0.03 -0.06 -0.04 2.28 2.27 3hyhA1 PRO 258 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 3hyhA1 PRO 258 HG2 0.04 0.06 0.03 -0.04 2.03 2.13 3hyhA1 PRO 258 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 3hyhA1 PRO 258 HD2 0.04 0.01 -0.08 -0.04 3.68 3.60 3hyhA1 PRO 258 HD3 0.06 0.09 0.16 -0.04 3.65 3.92 3hyhA1 VAL 259 H 0.03 0.11 -0.32 -0.55 8.24 7.51 3hyhA1 VAL 259 HA 0.04 0.07 0.44 -0.75 4.13 3.92 3hyhA1 VAL 259 HB 0.01 0.01 0.09 -0.04 2.12 2.20 3hyhA1 VAL 259 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 3hyhA1 VAL 259 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 3hyhA1 LEU 260 H -0.04 0.55 -0.05 -0.55 8.37 8.29 3hyhA1 LEU 260 HA -0.02 0.22 0.45 -0.75 4.35 4.24 3hyhA1 LEU 260 HB2 -0.11 -0.05 0.11 -0.04 1.64 1.55 3hyhA1 LEU 260 HB3 -0.26 0.10 0.13 -0.04 1.64 1.57 3hyhA1 LEU 260 HG -0.42 0.03 -0.34 -0.04 1.64 0.87 3hyhA1 LEU 260 HD13 -0.07 -0.02 -0.12 -0.04 0.93 0.68 3hyhA1 LEU 260 HD23 -0.33 -0.02 -0.07 -0.04 0.89 0.43 3hyhA1 PHE 261 H -0.04 0.46 -0.13 -0.55 8.34 8.08 3hyhA1 PHE 261 HA -0.04 0.05 0.35 -0.75 4.62 4.23 3hyhA1 PHE 261 HB2 -0.01 0.04 0.12 -0.04 3.15 3.26 3hyhA1 PHE 261 HB3 -0.03 -0.02 -0.01 -0.04 3.06 2.96 3hyhA1 PHE 261 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.15 3hyhA1 PHE 261 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 3hyhA1 PHE 261 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3hyhA1 LYS 262 H 0.11 0.47 -0.19 -0.55 8.42 8.26 3hyhA1 LYS 262 HA 0.05 -0.00 0.54 -0.75 4.32 4.16 3hyhA1 LYS 262 HB2 0.06 0.01 0.13 -0.04 1.87 2.03 3hyhA1 LYS 262 HB3 0.06 0.09 0.18 -0.04 1.79 2.08 3hyhA1 LYS 262 HG2 0.05 0.02 -0.17 -0.04 1.46 1.31 3hyhA1 LYS 262 HG3 0.04 -0.04 0.03 -0.04 1.46 1.44 3hyhA1 LYS 262 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 3hyhA1 LYS 262 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3hyhA1 LYS 262 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 3hyhA1 LYS 262 HE3 0.03 0.02 -0.05 -0.04 2.99 2.96 3hyhA1 ASN 263 H 0.06 0.69 -0.05 -0.55 8.53 8.69 3hyhA1 ASN 263 HA 0.12 -0.06 0.44 -0.75 4.76 4.51 3hyhA1 ASN 263 HB2 0.12 0.18 0.25 -0.04 2.88 3.38 3hyhA1 ASN 263 HB3 0.34 0.09 0.05 -0.04 2.79 3.23 3hyhA1 ASN 263 HD21 0.06 -0.15 -0.11 -0.04 7.03 6.79 3hyhA1 ASN 263 HD22 0.10 0.26 -0.11 -0.04 7.74 7.94 3hyhA1 ILE 264 H -0.02 0.50 -0.14 -0.55 8.25 8.04 3hyhA1 ILE 264 HA -0.73 0.06 0.42 -0.75 4.18 3.18 3hyhA1 ILE 264 HB -0.07 0.03 0.12 -0.04 1.89 1.92 3hyhA1 ILE 264 HG12 -0.23 0.00 -0.04 -0.04 1.49 1.18 3hyhA1 ILE 264 HG13 -0.10 0.05 0.01 -0.04 1.21 1.13 3hyhA1 ILE 264 HG23 -0.30 0.00 -0.17 -0.04 0.93 0.42 3hyhA1 ILE 264 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.59 3hyhA1 SER 265 H -0.03 0.55 -0.05 -0.55 8.46 8.38 3hyhA1 SER 265 HA -0.14 -0.01 0.38 -0.75 4.49 3.96 3hyhA1 SER 265 HB2 -0.05 -0.08 0.09 -0.04 3.95 3.86 3hyhA1 SER 265 HB3 -0.03 0.06 0.15 -0.04 3.93 4.06 3hyhA1 ASN 266 H 0.02 0.55 -0.20 -0.55 8.53 8.36 3hyhA1 ASN 266 HA 0.04 0.09 0.82 -0.75 4.76 4.96 3hyhA1 ASN 266 HB2 0.07 0.10 0.07 -0.04 2.88 3.08 3hyhA1 ASN 266 HB3 0.07 -0.06 0.09 -0.04 2.79 2.85 3hyhA1 ASN 266 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.92 3hyhA1 ASN 266 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 3hyhA1 GLY 267 H 0.07 0.32 -0.47 -0.55 8.43 7.81 3hyhA1 GLY 267 HA2 0.35 0.05 0.28 -0.51 4.01 4.18 3hyhA1 GLY 267 HA3 0.35 -0.06 0.40 -0.51 4.01 4.19 3hyhA1 VAL 268 H 0.29 0.56 0.03 -0.55 8.24 8.58 3hyhA1 VAL 268 HA 0.19 0.09 0.61 -0.75 4.13 4.26 3hyhA1 VAL 268 HB 0.17 -0.06 0.16 -0.04 2.12 2.36 3hyhA1 VAL 268 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 3hyhA1 VAL 268 HG23 0.09 -0.02 -0.10 -0.04 0.95 0.88 3hyhA1 TYR 269 H -0.01 0.33 0.24 -0.55 8.29 8.30 3hyhA1 TYR 269 HA -0.12 0.13 0.48 -0.75 4.56 4.29 3hyhA1 TYR 269 HB2 -0.60 0.02 0.07 -0.04 3.06 2.50 3hyhA1 TYR 269 HB3 -0.76 0.09 -0.44 -0.04 2.98 1.82 3hyhA1 TYR 269 HD2 -0.12 0.12 -0.32 -0.04 7.15 6.78 3hyhA1 TYR 269 HE2 -0.04 0.06 -0.09 -0.04 6.85 6.74 3hyhA1 THR 270 H -0.02 0.26 0.15 -0.55 8.28 8.12 3hyhA1 THR 270 HA -0.23 0.15 0.93 -0.75 4.39 4.48 3hyhA1 THR 270 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3hyhA1 THR 270 HG23 -0.08 -0.02 -0.24 -0.04 1.22 0.84 3hyhA1 LEU 271 H -0.22 0.18 0.08 -0.55 8.37 7.87 3hyhA1 LEU 271 HA 0.02 0.18 0.75 -0.75 4.35 4.54 3hyhA1 LEU 271 HB2 -0.20 0.01 0.10 -0.04 1.64 1.50 3hyhA1 LEU 271 HB3 -0.15 -0.02 0.12 -0.04 1.64 1.55 3hyhA1 LEU 271 HG -0.12 -0.03 -0.01 -0.04 1.64 1.44 3hyhA1 LEU 271 HD13 0.17 0.01 -0.03 -0.04 0.93 1.04 3hyhA1 LEU 271 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.82 3hyhA1 PRO 272 HA -0.24 0.02 0.33 -0.51 4.44 4.04 3hyhA1 PRO 272 HB2 -1.54 -0.06 -0.02 -0.04 2.28 0.61 3hyhA1 PRO 272 HB3 -0.60 0.02 0.08 -0.04 2.02 1.47 3hyhA1 PRO 272 HG2 -0.52 0.08 0.04 -0.04 2.03 1.59 3hyhA1 PRO 272 HG3 -0.19 0.08 0.01 -0.04 2.03 1.89 3hyhA1 PRO 272 HD2 -0.46 0.04 0.15 -0.04 3.68 3.37 3hyhA1 PRO 272 HD3 -0.12 0.45 0.24 -0.04 3.65 4.19 3hyhA1 LYS 273 H -0.18 0.12 0.17 -0.55 8.42 7.98 3hyhA1 LYS 273 HA -0.14 0.17 0.44 -0.75 4.32 4.04 3hyhA1 LYS 273 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.87 3hyhA1 LYS 273 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 3hyhA1 LYS 273 HG2 -0.07 0.04 0.05 -0.04 1.46 1.45 3hyhA1 LYS 273 HG3 -0.08 -0.00 0.09 -0.04 1.46 1.42 3hyhA1 LYS 273 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3hyhA1 LYS 273 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 3hyhA1 LYS 273 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 3hyhA1 LYS 273 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 3hyhA1 PHE 274 H -0.34 0.03 -0.23 -0.55 8.34 7.25 3hyhA1 PHE 274 HA -0.04 0.11 0.49 -0.75 4.62 4.43 3hyhA1 PHE 274 HB2 -0.04 0.00 0.09 -0.04 3.15 3.17 3hyhA1 PHE 274 HB3 -0.04 -0.03 0.05 -0.04 3.06 3.00 3hyhA1 PHE 274 HD2 -0.06 -0.05 -0.18 -0.04 7.28 6.95 3hyhA1 PHE 274 HE2 -0.09 0.10 -0.05 -0.04 7.38 7.29 3hyhA1 PHE 274 HZ -0.12 0.10 0.04 -0.04 7.32 7.30 3hyhA1 LEU 275 H -0.39 0.29 -0.55 -0.55 8.37 7.18 3hyhA1 LEU 275 HA -0.05 -0.01 0.52 -0.75 4.35 4.06 3hyhA1 LEU 275 HB2 -0.33 0.34 0.04 -0.04 1.64 1.65 3hyhA1 LEU 275 HB3 -0.22 -0.02 -0.11 -0.04 1.64 1.25 3hyhA1 LEU 275 HG -0.27 -0.10 -0.09 -0.04 1.64 1.14 3hyhA1 LEU 275 HD13 -0.27 -0.01 -0.12 -0.04 0.93 0.49 3hyhA1 LEU 275 HD23 -0.39 0.01 -0.03 -0.04 0.89 0.44 3hyhA1 SER 276 H -0.01 0.07 0.18 -0.55 8.46 8.14 3hyhA1 SER 276 HA 0.00 0.20 0.51 -0.75 4.49 4.44 3hyhA1 SER 276 HB2 0.09 0.05 0.17 -0.04 3.95 4.21 3hyhA1 SER 276 HB3 0.09 0.09 0.19 -0.04 3.93 4.26 3hyhA1 PRO 277 HA -0.07 0.16 0.48 -0.51 4.44 4.49 3hyhA1 PRO 277 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 3hyhA1 PRO 277 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 3hyhA1 PRO 277 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3hyhA1 PRO 277 HG3 -0.02 0.13 0.11 -0.04 2.03 2.21 3hyhA1 PRO 277 HD2 0.03 0.03 0.24 -0.04 3.68 3.94 3hyhA1 PRO 277 HD3 -0.00 0.25 0.23 -0.04 3.65 4.08 3hyhA1 GLY 278 H -0.00 0.13 -0.15 -0.55 8.43 7.86 3hyhA1 GLY 278 HA2 -0.04 0.09 0.40 -0.51 4.01 3.96 3hyhA1 GLY 278 HA3 0.06 0.05 0.26 -0.51 4.01 3.86 3hyhA1 ALA 279 H -0.57 0.06 -0.23 -0.55 8.40 7.12 3hyhA1 ALA 279 HA -1.57 0.08 0.43 -0.75 4.34 2.52 3hyhA1 ALA 279 HB3 -0.60 0.03 0.05 -0.04 1.41 0.85 3hyhA1 ALA 280 H -0.29 0.57 -0.18 -0.55 8.40 7.95 3hyhA1 ALA 280 HA -0.21 0.05 0.38 -0.75 4.34 3.81 3hyhA1 ALA 280 HB3 -0.16 0.03 -0.02 -0.04 1.41 1.22 3hyhA1 GLY 281 H -0.18 0.47 -0.25 -0.55 8.43 7.92 3hyhA1 GLY 281 HA2 -0.07 0.04 0.41 -0.51 4.01 3.88 3hyhA1 GLY 281 HA3 -0.07 0.04 0.29 -0.51 4.01 3.76 3hyhA1 LEU 282 H -0.21 0.43 -0.18 -0.55 8.37 7.87 3hyhA1 LEU 282 HA -0.03 0.03 0.54 -0.75 4.35 4.13 3hyhA1 LEU 282 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.61 3hyhA1 LEU 282 HB3 -0.36 0.10 0.13 -0.04 1.64 1.47 3hyhA1 LEU 282 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 3hyhA1 LEU 282 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 3hyhA1 LEU 282 HD23 0.35 -0.02 -0.06 -0.04 0.89 1.12 3hyhA1 ILE 283 H -0.24 0.60 -0.05 -0.55 8.25 8.02 3hyhA1 ILE 283 HA -0.13 0.00 0.40 -0.75 4.18 3.70 3hyhA1 ILE 283 HB -0.11 0.06 0.11 -0.04 1.89 1.91 3hyhA1 ILE 283 HG12 -0.18 0.00 0.02 -0.04 1.49 1.28 3hyhA1 ILE 283 HG13 -0.32 0.08 0.05 -0.04 1.21 0.98 3hyhA1 ILE 283 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 3hyhA1 ILE 283 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.51 3hyhA1 LYS 284 H -0.05 0.56 -0.21 -0.55 8.42 8.17 3hyhA1 LYS 284 HA 0.12 0.04 0.32 -0.75 4.32 4.05 3hyhA1 LYS 284 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 3hyhA1 LYS 284 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 3hyhA1 LYS 284 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 3hyhA1 LYS 284 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 3hyhA1 LYS 284 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 3hyhA1 LYS 284 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 3hyhA1 LYS 284 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 3hyhA1 LYS 284 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 3hyhA1 ARG 285 H -0.01 0.33 -0.37 -0.55 8.46 7.85 3hyhA1 ARG 285 HA 0.03 0.12 0.52 -0.75 4.34 4.26 3hyhA1 ARG 285 HB2 0.01 0.10 0.13 -0.04 1.90 2.11 3hyhA1 ARG 285 HB3 0.03 -0.12 0.08 -0.04 1.80 1.75 3hyhA1 ARG 285 HG2 0.02 0.01 -0.01 -0.04 1.67 1.66 3hyhA1 ARG 285 HG3 0.01 0.13 0.04 -0.04 1.67 1.80 3hyhA1 ARG 285 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 3hyhA1 ARG 285 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3hyhA1 MET 286 H -0.03 0.35 -0.31 -0.55 8.47 7.94 3hyhA1 MET 286 HA 0.04 0.02 0.69 -0.75 4.52 4.51 3hyhA1 MET 286 HB2 -0.08 0.10 0.15 -0.04 2.15 2.27 3hyhA1 MET 286 HB3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 3hyhA1 MET 286 HG2 0.09 -0.06 -0.07 -0.04 2.63 2.55 3hyhA1 MET 286 HG3 0.03 0.16 -0.04 -0.04 2.56 2.67 3hyhA1 MET 286 HE3 0.31 0.03 -0.20 -0.04 2.10 2.20 3hyhA1 LEU 287 H -0.14 0.47 -0.10 -0.55 8.37 8.05 3hyhA1 LEU 287 HA -0.77 0.08 0.59 -0.75 4.35 3.49 3hyhA1 LEU 287 HB2 -0.41 0.05 0.12 -0.04 1.64 1.35 3hyhA1 LEU 287 HB3 -0.82 -0.01 0.04 -0.04 1.64 0.81 3hyhA1 LEU 287 HG -0.46 0.05 -0.05 -0.04 1.64 1.14 3hyhA1 LEU 287 HD13 -1.03 -0.01 -0.14 -0.04 0.93 -0.29 3hyhA1 LEU 287 HD23 -1.06 -0.03 -0.18 -0.04 0.89 -0.42 3hyhA1 ILE 288 H 0.23 0.40 -0.20 -0.55 8.25 8.14 3hyhA1 ILE 288 HA 0.22 0.13 0.77 -0.75 4.18 4.55 3hyhA1 ILE 288 HB 0.14 0.02 -0.19 -0.04 1.89 1.81 3hyhA1 ILE 288 HG12 0.10 -0.02 -0.11 -0.04 1.49 1.41 3hyhA1 ILE 288 HG13 0.08 0.04 -0.52 -0.04 1.21 0.76 3hyhA1 ILE 288 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.75 3hyhA1 ILE 288 HD13 0.06 0.02 -0.05 -0.04 0.88 0.86 3hyhA1 VAL 289 H 0.23 0.17 0.07 -0.55 8.24 8.15 3hyhA1 VAL 289 HA 0.11 0.08 0.26 -0.75 4.13 3.82 3hyhA1 VAL 289 HB 0.08 -0.10 0.10 -0.04 2.12 2.16 3hyhA1 VAL 289 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.82 3hyhA1 VAL 289 HG23 0.15 0.05 -0.19 -0.04 0.95 0.92 3hyhA1 ASN 290 H 0.08 0.07 -0.03 -0.55 8.53 8.11 3hyhA1 ASN 290 HA 0.02 0.11 0.56 -0.75 4.76 4.69 3hyhA1 ASN 290 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 3hyhA1 ASN 290 HB3 0.05 -0.02 0.12 -0.04 2.79 2.91 3hyhA1 ASN 290 HD21 0.02 0.00 0.00 -0.04 7.03 7.02 3hyhA1 ASN 290 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 3hyhA1 PRO 291 HA 0.08 0.20 0.28 -0.51 4.44 4.49 3hyhA1 PRO 291 HB2 0.03 -0.04 0.02 -0.04 2.28 2.24 3hyhA1 PRO 291 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 3hyhA1 PRO 291 HG2 0.02 -0.03 0.10 -0.04 2.03 2.07 3hyhA1 PRO 291 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 3hyhA1 PRO 291 HD2 0.01 -0.02 0.28 -0.04 3.68 3.91 3hyhA1 PRO 291 HD3 -0.02 0.42 0.40 -0.04 3.65 4.41 3hyhA1 LEU 292 H 0.04 0.05 -0.43 -0.55 8.37 7.48 3hyhA1 LEU 292 HA 0.03 0.07 0.41 -0.75 4.35 4.11 3hyhA1 LEU 292 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 3hyhA1 LEU 292 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 3hyhA1 LEU 292 HG 0.03 0.04 -0.05 -0.04 1.64 1.61 3hyhA1 LEU 292 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 3hyhA1 LEU 292 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3hyhA1 ASN 293 H 0.05 0.36 -0.24 -0.55 8.53 8.15 3hyhA1 ASN 293 HA 0.04 0.11 0.61 -0.75 4.76 4.77 3hyhA1 ASN 293 HB2 0.06 0.06 0.01 -0.04 2.88 2.96 3hyhA1 ASN 293 HB3 0.05 -0.00 0.09 -0.04 2.79 2.88 3hyhA1 ASN 293 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.97 3hyhA1 ASN 293 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 3hyhA1 ARG 294 H 0.07 0.13 -0.52 -0.55 8.46 7.59 3hyhA1 ARG 294 HA 0.09 0.19 0.55 -0.75 4.34 4.41 3hyhA1 ARG 294 HB2 0.12 -0.06 0.07 -0.04 1.90 1.99 3hyhA1 ARG 294 HB3 0.09 -0.03 0.09 -0.04 1.80 1.92 3hyhA1 ARG 294 HG2 0.13 -0.01 0.12 -0.04 1.67 1.86 3hyhA1 ARG 294 HG3 0.17 0.01 0.08 -0.04 1.67 1.89 3hyhA1 ARG 294 HD2 0.16 -0.15 0.12 -0.04 3.22 3.31 3hyhA1 ARG 294 HD3 0.31 -0.05 0.13 -0.04 3.22 3.57 3hyhA1 ILE 295 H 0.06 0.61 0.25 -0.55 8.25 8.62 3hyhA1 ILE 295 HA 0.04 -0.02 0.39 -0.75 4.18 3.85 3hyhA1 ILE 295 HB 0.04 0.06 0.03 -0.04 1.89 1.98 3hyhA1 ILE 295 HG12 0.04 0.07 -0.09 -0.04 1.49 1.46 3hyhA1 ILE 295 HG13 0.04 -0.06 0.04 -0.04 1.21 1.18 3hyhA1 ILE 295 HG23 0.06 0.01 -0.21 -0.04 0.93 0.74 3hyhA1 ILE 295 HD13 0.05 0.00 -0.16 -0.04 0.88 0.73 3hyhA1 SER 296 H 0.04 0.04 0.16 -0.55 8.46 8.15 3hyhA1 SER 296 HA 0.03 0.25 0.83 -0.75 4.49 4.85 3hyhA1 SER 296 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 3hyhA1 SER 296 HB3 0.03 0.18 0.10 -0.04 3.93 4.20 3hyhA1 ILE 297 H -0.01 0.19 0.12 -0.55 8.25 8.01 3hyhA1 ILE 297 HA -0.06 0.11 0.39 -0.75 4.18 3.87 3hyhA1 ILE 297 HB -0.14 -0.02 0.13 -0.04 1.89 1.81 3hyhA1 ILE 297 HG12 0.06 -0.04 0.04 -0.04 1.49 1.52 3hyhA1 ILE 297 HG13 -0.08 0.05 -0.03 -0.04 1.21 1.11 3hyhA1 ILE 297 HG23 -0.11 0.02 -0.08 -0.04 0.93 0.72 3hyhA1 ILE 297 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.75 3hyhA1 HIS 298 H -0.07 0.06 -0.16 -0.55 8.41 7.69 3hyhA1 HIS 298 HA -0.04 0.16 0.35 -0.75 4.63 4.34 3hyhA1 HIS 298 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 3hyhA1 HIS 298 HB3 0.00 0.07 -0.04 -0.04 3.20 3.18 3hyhA1 HIS 298 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.85 3hyhA1 HIS 298 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 3hyhA1 GLU 299 H 0.07 0.01 -0.22 -0.55 8.60 7.90 3hyhA1 GLU 299 HA 0.04 0.09 0.50 -0.75 4.29 4.17 3hyhA1 GLU 299 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 3hyhA1 GLU 299 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 3hyhA1 GLU 299 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 3hyhA1 GLU 299 HG3 0.06 -0.07 0.02 -0.04 2.34 2.30 3hyhA1 ILE 300 H -0.02 0.55 -0.23 -0.55 8.25 8.01 3hyhA1 ILE 300 HA 0.00 -0.02 0.40 -0.75 4.18 3.81 3hyhA1 ILE 300 HB -0.17 0.18 0.15 -0.04 1.89 2.02 3hyhA1 ILE 300 HG12 0.09 -0.04 -0.06 -0.04 1.49 1.45 3hyhA1 ILE 300 HG13 0.02 0.05 -0.10 -0.04 1.21 1.15 3hyhA1 ILE 300 HG23 -0.27 -0.01 -0.16 -0.04 0.93 0.45 3hyhA1 ILE 300 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 3hyhA1 MET 301 H -0.20 0.47 -0.17 -0.55 8.47 8.03 3hyhA1 MET 301 HA -0.84 0.04 0.26 -0.75 4.52 3.22 3hyhA1 MET 301 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 3hyhA1 MET 301 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 3hyhA1 MET 301 HG2 -0.49 -0.04 -0.05 -0.04 2.63 2.01 3hyhA1 MET 301 HG3 -0.21 0.26 0.05 -0.04 2.56 2.62 3hyhA1 MET 301 HE3 0.12 0.02 -0.05 -0.04 2.10 2.15 3hyhA1 GLN 302 H -0.02 0.21 -0.76 -0.55 8.47 7.36 3hyhA1 GLN 302 HA 0.07 0.13 0.75 -0.75 4.36 4.55 3hyhA1 GLN 302 HB2 0.04 0.05 0.07 -0.04 2.15 2.26 3hyhA1 GLN 302 HB3 0.04 -0.10 0.09 -0.04 2.02 2.02 3hyhA1 GLN 302 HG2 0.02 0.26 -0.04 -0.04 2.40 2.59 3hyhA1 GLN 302 HG3 0.02 -0.10 -0.04 -0.04 2.39 2.23 3hyhA1 GLN 302 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 3hyhA1 GLN 302 HE22 -0.01 0.01 -0.16 -0.04 7.69 7.50 3hyhA1 ASP 303 H 0.07 0.48 -0.18 -0.55 8.40 8.22 3hyhA1 ASP 303 HA 0.12 -0.01 0.52 -0.75 4.63 4.51 3hyhA1 ASP 303 HB2 0.13 0.09 0.18 -0.04 2.71 3.07 3hyhA1 ASP 303 HB3 0.29 0.10 0.17 -0.04 2.70 3.22 3hyhA1 ASP 304 H 0.14 0.13 0.18 -0.55 8.40 8.30 3hyhA1 ASP 304 HA 0.11 0.15 0.35 -0.75 4.63 4.49 3hyhA1 ASP 304 HB2 0.13 -0.07 0.14 -0.04 2.71 2.87 3hyhA1 ASP 304 HB3 0.10 0.01 -0.01 -0.04 2.70 2.75 3hyhA1 TRP 305 H 0.35 0.07 -0.09 -0.55 7.97 7.75 3hyhA1 TRP 305 HA 0.03 0.07 0.43 -0.75 4.62 4.40 3hyhA1 TRP 305 HB2 0.03 -0.10 0.04 -0.04 3.23 3.16 3hyhA1 TRP 305 HB3 0.07 0.06 -0.02 -0.04 3.23 3.30 3hyhA1 TRP 305 HD1 0.00 -0.06 -0.01 -0.04 7.22 7.11 3hyhA1 TRP 305 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.08 3hyhA1 TRP 305 HE3 0.15 0.01 -0.31 -0.04 7.59 7.41 3hyhA1 TRP 305 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 3hyhA1 TRP 305 HZ3 0.02 0.05 -0.11 -0.04 7.13 7.04 3hyhA1 TRP 305 HH2 -0.10 0.02 -0.11 -0.04 7.19 6.96 3hyhA1 PHE 306 H 0.56 0.02 -0.32 -0.55 8.34 8.05 3hyhA1 PHE 306 HA 0.10 0.01 0.29 -0.75 4.62 4.26 3hyhA1 PHE 306 HB2 0.39 -0.12 0.03 -0.04 3.15 3.40 3hyhA1 PHE 306 HB3 0.18 0.22 0.02 -0.04 3.06 3.44 3hyhA1 PHE 306 HD2 0.33 0.04 -0.22 -0.04 7.28 7.38 3hyhA1 PHE 306 HE2 -0.16 0.02 -0.13 -0.04 7.38 7.06 3hyhA1 PHE 306 HZ -0.09 0.04 -0.01 -0.04 7.32 7.21 3hyhA1 LYS 307 H 0.19 0.35 -0.40 -0.55 8.42 8.00 3hyhA1 LYS 307 HA 0.02 0.06 0.27 -0.75 4.32 3.92 3hyhA1 LYS 307 HB2 0.09 0.05 0.02 -0.04 1.87 1.99 3hyhA1 LYS 307 HB3 0.03 -0.13 -0.05 -0.04 1.79 1.61 3hyhA1 LYS 307 HG2 0.11 -0.07 -0.01 -0.04 1.46 1.45 3hyhA1 LYS 307 HG3 0.26 0.11 -0.13 -0.04 1.46 1.66 3hyhA1 LYS 307 HD2 0.10 0.00 -0.04 -0.04 1.69 1.71 3hyhA1 LYS 307 HD3 0.12 0.07 -0.48 -0.04 1.68 1.35 3hyhA1 LYS 307 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 3hyhA1 LYS 307 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 3hyhA1 VAL 308 H -0.17 0.29 -0.38 -0.55 8.24 7.44 3hyhA1 VAL 308 HA -0.11 -0.10 0.38 -0.75 4.13 3.54 3hyhA1 VAL 308 HB -0.39 0.11 0.09 -0.04 2.12 1.89 3hyhA1 VAL 308 HG13 -0.16 -0.03 -0.09 -0.04 0.97 0.64 3hyhA1 VAL 308 HG23 -0.12 0.03 0.08 -0.04 0.95 0.90 3hyhA1 ASP 309 H -0.10 0.06 0.20 -0.55 8.40 8.01 3hyhA1 ASP 309 HA -0.09 -0.03 0.31 -0.75 4.63 4.06 3hyhA1 ASP 309 HB2 -0.17 0.19 -0.16 -0.04 2.71 2.53 3hyhA1 ASP 309 HB3 -0.11 -0.03 0.17 -0.04 2.70 2.68 3hyhA1 LEU 310 H -0.12 0.39 -0.23 -0.55 8.37 7.86 3hyhA1 LEU 310 HA -0.21 0.11 0.47 -0.75 4.35 3.97 3hyhA1 LEU 310 HB2 -0.19 0.15 0.00 -0.04 1.64 1.56 3hyhA1 LEU 310 HB3 -0.07 -0.07 0.10 -0.04 1.64 1.56 3hyhA1 LEU 310 HG -0.07 -0.02 -0.29 -0.04 1.64 1.22 3hyhA1 LEU 310 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.62 3hyhA1 LEU 310 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 3hyhA1 PRO 311 HA -0.01 0.03 0.52 -0.51 4.44 4.47 3hyhA1 PRO 311 HB2 -0.18 -0.08 0.04 -0.04 2.28 2.02 3hyhA1 PRO 311 HB3 0.16 0.01 0.10 -0.04 2.02 2.25 3hyhA1 PRO 311 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 3hyhA1 PRO 311 HG3 -0.02 0.10 0.12 -0.04 2.03 2.19 3hyhA1 PRO 311 HD2 -0.20 0.04 0.20 -0.04 3.68 3.67 3hyhA1 PRO 311 HD3 -0.16 0.32 0.35 -0.04 3.65 4.13 3hyhA1 GLU 312 H 0.03 0.15 0.18 -0.55 8.60 8.41 3hyhA1 GLU 312 HA -0.01 0.12 0.28 -0.75 4.29 3.92 3hyhA1 GLU 312 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 3hyhA1 GLU 312 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 3hyhA1 GLU 312 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 3hyhA1 GLU 312 HG3 0.01 -0.01 0.15 -0.04 2.34 2.45 3hyhA1 TYR 313 H 0.21 0.05 -0.24 -0.55 8.29 7.76 3hyhA1 TYR 313 HA -0.01 0.07 0.36 -0.75 4.56 4.23 3hyhA1 TYR 313 HB2 -0.05 0.03 0.09 -0.04 3.06 3.10 3hyhA1 TYR 313 HB3 -0.03 -0.06 0.07 -0.04 2.98 2.92 3hyhA1 TYR 313 HD2 -0.06 -0.05 -0.08 -0.04 7.15 6.92 3hyhA1 TYR 313 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.74 3hyhA1 LEU 314 H -0.34 0.52 -0.50 -0.55 8.37 7.51 3hyhA1 LEU 314 HA -0.27 0.09 0.46 -0.75 4.35 3.87 3hyhA1 LEU 314 HB2 -0.28 0.24 0.05 -0.04 1.64 1.61 3hyhA1 LEU 314 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.47 3hyhA1 LEU 314 HG -1.15 -0.09 -0.07 -0.04 1.64 0.28 3hyhA1 LEU 314 HD13 -0.20 0.02 -0.13 -0.04 0.93 0.58 3hyhA1 LEU 314 HD23 -0.10 0.00 -0.05 -0.04 0.89 0.70 3hyhA1 LEU 315 H -0.04 0.29 -0.23 -0.55 8.37 7.84 3hyhA1 LEU 315 HA 0.05 0.09 0.32 -0.75 4.35 4.06 3hyhA1 LEU 315 HB2 0.02 0.14 0.08 -0.04 1.64 1.84 3hyhA1 LEU 315 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3hyhA1 LEU 315 HG 0.01 0.01 -0.05 -0.04 1.64 1.56 3hyhA1 LEU 315 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3hyhA1 LEU 315 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87