============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 -6.327 35.889 75.374 -99.200 -91.000 TYR 18 0.840 -22.539 39.534 72.104 -99.200 -91.000 TYR 24 0.840 -17.913 31.683 57.197 -99.200 -91.000 HIS 28 0.900 -9.799 42.501 59.201 -99.200 -91.000 HIS 42 0.900 -1.243 47.255 64.789 -99.200 -91.000 TYR 45 0.840 -5.555 51.279 68.806 -99.200 -91.000 TRP 55 1.040 -6.770 42.724 65.092 -99.200 -91.000 TRP6 55 1.020 -7.149 45.061 65.152 -99.200 -91.000 HIS 56 0.900 -11.028 36.527 67.104 -99.200 -91.000 PHE 57 1.000 -4.483 34.156 66.659 -99.200 -91.000 TYR 65 0.840 2.499 40.655 71.108 -99.200 -91.000 HIS 67 0.900 -4.112 41.667 69.413 -99.200 -91.000 TRP 75 1.040 -17.791 44.571 68.739 -99.200 -91.000 TRP6 75 1.020 -19.526 43.159 67.978 -99.200 -91.000 HIS 76 0.900 -13.019 40.544 62.645 -99.200 -91.000 PHE 101 1.000 2.065 42.802 53.145 -99.200 -91.000 TRP 110 1.040 2.901 27.950 61.139 -99.200 -91.000 TRP6 110 1.020 2.479 28.911 63.261 -99.200 -91.000 HIS 119 0.900 -9.883 26.803 66.286 -99.200 -91.000 HIS 129 0.900 -13.161 44.531 56.906 -99.200 -91.000 TYR 131 0.840 -17.758 36.070 51.654 -99.200 -91.000 TRP 132 1.040 -16.710 38.354 56.707 -99.200 -91.000 TRP6 132 1.020 -18.301 36.615 56.488 -99.200 -91.000 TRP 145 1.040 -8.768 35.952 48.778 -99.200 -91.000 TRP6 145 1.020 -8.026 36.399 50.979 -99.200 -91.000 PHE 148 1.000 -3.035 35.405 52.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmaA1 VAL 5 HA -0.36 -0.07 0.20 -0.75 4.13 3.15 3hmaA1 VAL 5 HB -0.24 -0.02 -0.11 -0.04 2.12 1.71 3hmaA1 VAL 5 HG13 -0.05 0.04 -0.12 -0.04 0.97 0.79 3hmaA1 VAL 5 HG23 -0.38 -0.01 0.02 -0.04 0.95 0.54 3hmaA1 ASN 6 H -0.12 0.09 0.13 -0.55 8.53 8.09 3hmaA1 ASN 6 HA -0.03 0.11 0.57 -0.75 4.76 4.65 3hmaA1 ASN 6 HB2 -0.06 0.02 0.12 -0.04 2.88 2.92 3hmaA1 ASN 6 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.79 3hmaA1 ASN 6 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 3hmaA1 ASN 6 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 3hmaA1 ILE 7 H 0.04 0.20 0.20 -0.55 8.25 8.15 3hmaA1 ILE 7 HA 0.06 0.21 1.02 -0.75 4.18 4.71 3hmaA1 ILE 7 HB 0.13 -0.01 0.12 -0.04 1.89 2.09 3hmaA1 ILE 7 HG12 0.19 -0.04 -0.18 -0.04 1.49 1.42 3hmaA1 ILE 7 HG13 0.25 0.13 -0.26 -0.04 1.21 1.30 3hmaA1 ILE 7 HG23 0.23 -0.02 -0.31 -0.04 0.93 0.79 3hmaA1 ILE 7 HD13 0.17 -0.00 -0.06 -0.04 0.88 0.94 3hmaA1 ILE 8 H -0.18 0.84 0.41 -0.55 8.25 8.77 3hmaA1 ILE 8 HA -0.17 0.15 0.92 -0.75 4.18 4.33 3hmaA1 ILE 8 HB -1.25 -0.06 0.14 -0.04 1.89 0.68 3hmaA1 ILE 8 HG12 -0.17 0.05 -0.11 -0.04 1.49 1.22 3hmaA1 ILE 8 HG13 -0.21 -0.02 -0.19 -0.04 1.21 0.75 3hmaA1 ILE 8 HG23 -0.31 0.01 -0.14 -0.04 0.93 0.45 3hmaA1 ILE 8 HD13 -0.15 -0.02 -0.06 -0.04 0.88 0.60 3hmaA1 GLN 9 H -0.14 0.18 0.18 -0.55 8.47 8.15 3hmaA1 GLN 9 HA -0.08 0.13 0.91 -0.75 4.36 4.56 3hmaA1 GLN 9 HB2 -0.26 -0.01 0.16 -0.04 2.15 2.00 3hmaA1 GLN 9 HB3 -0.64 0.02 0.02 -0.04 2.02 1.37 3hmaA1 GLN 9 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 3hmaA1 GLN 9 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.26 3hmaA1 GLN 9 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 3hmaA1 GLN 9 HE22 0.18 0.01 -0.04 -0.04 7.69 7.80 3hmaA1 ASP 10 H 0.05 0.65 0.14 -0.55 8.40 8.69 3hmaA1 ASP 10 HA -0.03 0.09 0.61 -0.75 4.63 4.54 3hmaA1 ASP 10 HB2 0.15 -0.03 -0.26 -0.04 2.71 2.54 3hmaA1 ASP 10 HB3 0.31 -0.05 0.05 -0.04 2.70 2.97 3hmaA1 PHE 11 H -0.12 0.02 -0.04 -0.55 8.34 7.65 3hmaA1 PHE 11 HA -0.02 0.10 0.34 -0.75 4.62 4.29 3hmaA1 PHE 11 HB2 -0.02 -0.08 -0.03 -0.04 3.15 2.98 3hmaA1 PHE 11 HB3 -0.04 0.18 -0.03 -0.04 3.06 3.13 3hmaA1 PHE 11 HD2 -0.04 0.05 -0.21 -0.04 7.28 7.04 3hmaA1 PHE 11 HE2 -0.06 -0.01 -0.17 -0.04 7.38 7.10 3hmaA1 PHE 11 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 3hmaA1 ILE 12 H 0.03 0.51 0.29 -0.55 8.25 8.53 3hmaA1 ILE 12 HA -0.01 0.09 0.49 -0.75 4.18 3.99 3hmaA1 ILE 12 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 3hmaA1 ILE 12 HG12 -0.14 0.01 -0.17 -0.04 1.49 1.15 3hmaA1 ILE 12 HG13 -0.06 0.01 0.10 -0.04 1.21 1.22 3hmaA1 ILE 12 HG23 -0.10 0.04 -0.17 -0.04 0.93 0.65 3hmaA1 ILE 12 HD13 -0.28 -0.02 -0.06 -0.04 0.88 0.48 3hmaA1 PRO 13 HA 0.01 -0.04 0.42 -0.51 4.44 4.31 3hmaA1 PRO 13 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 3hmaA1 PRO 13 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 3hmaA1 PRO 13 HG2 -0.03 0.06 0.12 -0.04 2.03 2.14 3hmaA1 PRO 13 HG3 -0.01 0.02 0.10 -0.04 2.03 2.11 3hmaA1 PRO 13 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 3hmaA1 PRO 13 HD3 -0.02 0.17 0.28 -0.04 3.65 4.04 3hmaA1 VAL 14 H -0.00 0.04 0.17 -0.55 8.24 7.90 3hmaA1 VAL 14 HA -0.05 0.09 0.44 -0.75 4.13 3.85 3hmaA1 VAL 14 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 3hmaA1 VAL 14 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 3hmaA1 VAL 14 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 3hmaA1 GLY 15 H -0.07 0.22 0.16 -0.55 8.43 8.20 3hmaA1 GLY 15 HA2 -0.05 0.03 0.33 -0.51 4.01 3.81 3hmaA1 GLY 15 HA3 -0.04 0.06 0.55 -0.51 4.01 4.07 3hmaA1 ALA 16 H -0.05 0.38 -0.36 -0.55 8.40 7.81 3hmaA1 ALA 16 HA -0.04 0.03 0.39 -0.75 4.34 3.97 3hmaA1 ALA 16 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.29 3hmaA1 ASN 17 H -0.02 0.18 0.14 -0.55 8.53 8.29 3hmaA1 ASN 17 HA 0.03 0.06 0.36 -0.75 4.76 4.45 3hmaA1 ASN 17 HB2 -0.00 0.16 0.13 -0.04 2.88 3.12 3hmaA1 ASN 17 HB3 0.03 -0.02 -0.00 -0.04 2.79 2.76 3hmaA1 ASN 17 HD21 -0.00 -0.09 0.05 -0.04 7.03 6.94 3hmaA1 ASN 17 HD22 -0.00 0.11 0.05 -0.04 7.74 7.86 3hmaA1 ASN 18 H -0.03 0.12 -0.31 -0.55 8.53 7.77 3hmaA1 ASN 18 HA 0.16 0.22 0.60 -0.75 4.76 4.98 3hmaA1 ASN 18 HB2 -0.02 -0.08 -0.41 -0.04 2.88 2.32 3hmaA1 ASN 18 HB3 0.00 -0.00 -0.49 -0.04 2.79 2.26 3hmaA1 ASN 18 HD21 -0.22 0.39 0.08 -0.04 7.03 7.23 3hmaA1 ASN 18 HD22 -0.21 0.06 -0.00 -0.04 7.74 7.55 3hmaA1 ARG 19 H -0.06 0.55 -0.87 -0.55 8.46 7.53 3hmaA1 ARG 19 HA -0.22 0.17 0.80 -0.75 4.34 4.34 3hmaA1 ARG 19 HB2 -0.13 0.01 -0.21 -0.04 1.90 1.53 3hmaA1 ARG 19 HB3 -0.11 -0.03 0.07 -0.04 1.80 1.69 3hmaA1 ARG 19 HG2 -0.16 -0.09 -0.08 -0.04 1.67 1.29 3hmaA1 ARG 19 HG3 -0.20 0.03 -0.01 -0.04 1.67 1.44 3hmaA1 ARG 19 HD2 -0.13 0.10 -0.13 -0.04 3.22 3.02 3hmaA1 ARG 19 HD3 -0.09 -0.04 -0.28 -0.04 3.22 2.76 3hmaA1 PRO 20 HA -0.19 0.09 0.33 -0.51 4.44 4.16 3hmaA1 PRO 20 HB2 -0.57 -0.13 -0.01 -0.04 2.28 1.53 3hmaA1 PRO 20 HB3 -0.40 0.00 -0.01 -0.04 2.02 1.58 3hmaA1 PRO 20 HG2 -2.08 -0.01 -0.22 -0.04 2.03 -0.32 3hmaA1 PRO 20 HG3 -0.93 0.09 -0.06 -0.04 2.03 1.09 3hmaA1 PRO 20 HD2 -0.51 0.21 0.01 -0.04 3.68 3.35 3hmaA1 PRO 20 HD3 -0.38 0.19 -0.62 -0.04 3.65 2.80 3hmaA1 GLY 21 H -0.31 0.19 -0.19 -0.55 8.43 7.58 3hmaA1 GLY 21 HA2 -0.18 -0.00 0.22 -0.51 4.01 3.53 3hmaA1 GLY 21 HA3 -0.21 0.13 0.48 -0.51 4.01 3.89 3hmaA1 TYR 22 H -0.26 0.01 -0.21 -0.55 8.29 7.27 3hmaA1 TYR 22 HA -0.06 0.06 0.55 -0.75 4.56 4.36 3hmaA1 TYR 22 HB2 -0.18 -0.06 0.05 -0.04 3.06 2.83 3hmaA1 TYR 22 HB3 -0.06 0.13 -0.00 -0.04 2.98 3.01 3hmaA1 TYR 22 HD2 -0.13 -0.01 -0.02 -0.04 7.15 6.95 3hmaA1 TYR 22 HE2 0.21 -0.02 -0.03 -0.04 6.85 6.97 3hmaA1 ALA 23 H 0.09 0.04 0.19 -0.55 8.40 8.17 3hmaA1 ALA 23 HA 0.00 0.23 0.50 -0.75 4.34 4.32 3hmaA1 ALA 23 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 3hmaA1 MET 24 H -0.01 0.58 0.18 -0.55 8.47 8.68 3hmaA1 MET 24 HA 0.00 0.13 0.75 -0.75 4.52 4.64 3hmaA1 MET 24 HB2 -0.01 0.03 -0.48 -0.04 2.15 1.65 3hmaA1 MET 24 HB3 -0.03 -0.02 -0.57 -0.04 2.03 1.37 3hmaA1 MET 24 HG2 -0.03 -0.01 -0.58 -0.04 2.63 1.97 3hmaA1 MET 24 HG3 -0.00 0.13 -0.26 -0.04 2.56 2.38 3hmaA1 MET 24 HE3 -0.23 0.08 -0.22 -0.04 2.10 1.68 3hmaA1 THR 25 H 0.01 0.24 -0.01 -0.55 8.28 7.96 3hmaA1 THR 25 HA 0.01 0.19 0.76 -0.75 4.39 4.59 3hmaA1 THR 25 HB 0.02 -0.05 0.15 -0.04 4.32 4.39 3hmaA1 THR 25 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3hmaA1 PRO 26 HA 0.03 -0.04 0.28 -0.51 4.44 4.20 3hmaA1 PRO 26 HB2 -0.07 0.04 -0.09 -0.04 2.28 2.12 3hmaA1 PRO 26 HB3 -0.10 -0.03 -0.15 -0.04 2.02 1.70 3hmaA1 PRO 26 HG2 -0.08 0.04 0.07 -0.04 2.03 2.02 3hmaA1 PRO 26 HG3 -0.30 0.05 0.02 -0.04 2.03 1.77 3hmaA1 PRO 26 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3hmaA1 PRO 26 HD3 -0.07 0.26 -0.20 -0.04 3.65 3.59 3hmaA1 LEU 27 H 0.10 0.50 0.39 -0.55 8.37 8.80 3hmaA1 LEU 27 HA -0.08 0.25 0.92 -0.75 4.35 4.68 3hmaA1 LEU 27 HB2 -0.12 -0.01 0.14 -0.04 1.64 1.60 3hmaA1 LEU 27 HB3 -0.31 -0.09 0.17 -0.04 1.64 1.37 3hmaA1 LEU 27 HG 0.03 0.19 0.05 -0.04 1.64 1.87 3hmaA1 LEU 27 HD13 0.05 -0.04 0.04 -0.04 0.93 0.93 3hmaA1 LEU 27 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 3hmaA1 TYR 28 H 0.21 0.25 0.36 -0.55 8.29 8.56 3hmaA1 TYR 28 HA 0.16 0.32 0.97 -0.75 4.56 5.25 3hmaA1 TYR 28 HB2 0.36 -0.04 -0.03 -0.04 3.06 3.31 3hmaA1 TYR 28 HB3 0.43 -0.00 0.08 -0.04 2.98 3.44 3hmaA1 TYR 28 HD2 0.19 0.15 -0.00 -0.04 7.15 7.44 3hmaA1 TYR 28 HE2 0.18 -0.03 -0.04 -0.04 6.85 6.92 3hmaA1 ILE 29 H 0.35 0.60 0.34 -0.55 8.25 9.00 3hmaA1 ILE 29 HA 0.23 0.10 0.92 -0.75 4.18 4.68 3hmaA1 ILE 29 HB 0.18 -0.01 0.11 -0.04 1.89 2.12 3hmaA1 ILE 29 HG12 0.10 -0.01 -0.02 -0.04 1.49 1.52 3hmaA1 ILE 29 HG13 0.11 0.02 -0.56 -0.04 1.21 0.74 3hmaA1 ILE 29 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.89 3hmaA1 ILE 29 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 3hmaA1 THR 30 H 0.32 0.58 0.17 -0.55 8.28 8.80 3hmaA1 THR 30 HA 0.28 0.42 0.95 -0.75 4.39 5.29 3hmaA1 THR 30 HB 0.45 -0.08 -0.03 -0.04 4.32 4.62 3hmaA1 THR 30 HG23 0.14 -0.01 -0.31 -0.04 1.22 1.00 3hmaA1 VAL 31 H 0.12 0.53 0.38 -0.55 8.24 8.71 3hmaA1 VAL 31 HA 0.17 0.22 0.97 -0.75 4.13 4.73 3hmaA1 VAL 31 HB 0.36 -0.07 0.08 -0.04 2.12 2.45 3hmaA1 VAL 31 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 3hmaA1 VAL 31 HG23 0.49 0.05 -0.17 -0.04 0.95 1.28 3hmaA1 HIS 32 H 0.14 0.63 0.41 -0.55 8.41 9.05 3hmaA1 HIS 32 HA 0.03 0.06 0.89 -0.75 4.63 4.85 3hmaA1 HIS 32 HB2 -0.23 0.02 0.01 -0.04 3.26 3.02 3hmaA1 HIS 32 HB3 -0.15 -0.03 -0.01 -0.04 3.20 2.97 3hmaA1 HIS 32 HD2 -0.07 0.09 -0.21 -0.04 6.97 6.74 3hmaA1 HIS 32 HE1 -0.56 0.21 -0.24 -0.04 7.75 7.13 3hmaA1 ASN 33 H 0.08 0.29 0.22 -0.55 8.53 8.57 3hmaA1 ASN 33 HA 0.07 0.31 0.92 -0.75 4.76 5.31 3hmaA1 ASN 33 HB2 0.03 -0.20 0.23 -0.04 2.88 2.90 3hmaA1 ASN 33 HB3 0.03 -0.01 0.08 -0.04 2.79 2.84 3hmaA1 ASN 33 HD21 0.21 0.06 -0.07 -0.04 7.03 7.19 3hmaA1 ASN 33 HD22 0.13 0.22 0.29 -0.04 7.74 8.34 3hmaA1 THR 34 H -0.02 0.53 0.15 -0.55 8.28 8.39 3hmaA1 THR 34 HA -0.12 0.14 0.30 -0.75 4.39 3.95 3hmaA1 THR 34 HB 0.10 0.09 0.06 -0.04 4.32 4.52 3hmaA1 THR 34 HG23 -0.31 0.05 -0.18 -0.04 1.22 0.74 3hmaA1 ALA 35 H -0.00 -0.01 -0.47 -0.55 8.40 7.37 3hmaA1 ALA 35 HA -0.03 -0.02 0.22 -0.75 4.34 3.75 3hmaA1 ALA 35 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 3hmaA1 ASN 36 H 0.03 -0.04 -0.52 -0.55 8.53 7.45 3hmaA1 ASN 36 HA 0.01 0.22 0.87 -0.75 4.76 5.10 3hmaA1 ASN 36 HB2 0.07 0.21 -0.09 -0.04 2.88 3.03 3hmaA1 ASN 36 HB3 0.13 -0.09 0.12 -0.04 2.79 2.90 3hmaA1 ASN 36 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.91 3hmaA1 ASN 36 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.69 3hmaA1 THR 37 H -0.00 0.26 -0.02 -0.55 8.28 7.97 3hmaA1 THR 37 HA 0.01 0.40 0.46 -0.75 4.39 4.50 3hmaA1 THR 37 HB -0.01 0.03 0.13 -0.04 4.32 4.43 3hmaA1 THR 37 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 3hmaA1 ALA 38 H 0.01 0.05 -0.30 -0.55 8.40 7.61 3hmaA1 ALA 38 HA 0.01 0.07 0.40 -0.75 4.34 4.06 3hmaA1 ALA 38 HB3 0.01 0.05 0.02 -0.04 1.41 1.44 3hmaA1 VAL 39 H 0.01 0.20 0.22 -0.55 8.24 8.12 3hmaA1 VAL 39 HA 0.03 -0.20 0.54 -0.75 4.13 3.74 3hmaA1 VAL 39 HB 0.02 0.06 0.17 -0.04 2.12 2.33 3hmaA1 VAL 39 HG13 0.01 0.03 0.06 -0.04 0.97 1.03 3hmaA1 VAL 39 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 3hmaA1 GLY 40 H 0.04 0.02 0.14 -0.55 8.43 8.09 3hmaA1 GLY 40 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 3hmaA1 GLY 40 HA3 0.03 0.24 0.57 -0.51 4.01 4.34 3hmaA1 ALA 41 H 0.05 0.45 -0.40 -0.55 8.40 7.96 3hmaA1 ALA 41 HA 0.05 0.15 0.46 -0.75 4.34 4.24 3hmaA1 ALA 41 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 3hmaA1 ASP 42 H 0.10 0.56 -0.15 -0.55 8.40 8.36 3hmaA1 ASP 42 HA 0.15 0.17 0.74 -0.75 4.63 4.92 3hmaA1 ASP 42 HB2 0.10 -0.15 0.16 -0.04 2.71 2.78 3hmaA1 ASP 42 HB3 0.09 0.02 -0.07 -0.04 2.70 2.69 3hmaA1 ALA 43 H 0.13 0.11 0.08 -0.55 8.40 8.18 3hmaA1 ALA 43 HA 0.20 0.11 0.29 -0.75 4.34 4.19 3hmaA1 ALA 43 HB3 0.26 0.03 -0.04 -0.04 1.41 1.62 3hmaA1 ALA 44 H -0.05 0.06 -0.11 -0.55 8.40 7.76 3hmaA1 ALA 44 HA -1.18 0.16 0.35 -0.75 4.34 2.91 3hmaA1 ALA 44 HB3 -0.07 0.03 0.00 -0.04 1.41 1.33 3hmaA1 ALA 45 H 0.01 -0.00 -0.43 -0.55 8.40 7.44 3hmaA1 ALA 45 HA -0.01 0.11 0.46 -0.75 4.34 4.15 3hmaA1 ALA 45 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3hmaA1 HIS 46 H 0.25 0.45 -0.12 -0.55 8.41 8.44 3hmaA1 HIS 46 HA 0.14 0.03 0.40 -0.75 4.63 4.44 3hmaA1 HIS 46 HB2 0.22 0.05 0.08 -0.04 3.26 3.58 3hmaA1 HIS 46 HB3 0.26 0.02 -0.08 -0.04 3.20 3.36 3hmaA1 HIS 46 HD2 0.52 0.04 -0.07 -0.04 6.97 7.42 3hmaA1 HIS 46 HE1 0.05 0.04 -0.08 -0.04 7.75 7.72 3hmaA1 ALA 47 H 0.05 0.47 -0.22 -0.55 8.40 8.15 3hmaA1 ALA 47 HA 0.16 0.04 0.29 -0.75 4.34 4.08 3hmaA1 ALA 47 HB3 -0.02 0.03 0.02 -0.04 1.41 1.41 3hmaA1 ARG 48 H -0.01 0.29 -0.37 -0.55 8.46 7.82 3hmaA1 ARG 48 HA -0.00 0.09 0.50 -0.75 4.34 4.17 3hmaA1 ARG 48 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 3hmaA1 ARG 48 HB3 0.00 0.07 0.18 -0.04 1.80 2.01 3hmaA1 ARG 48 HG2 0.01 -0.00 -0.20 -0.04 1.67 1.43 3hmaA1 ARG 48 HG3 -0.00 0.01 0.02 -0.04 1.67 1.65 3hmaA1 ARG 48 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 3hmaA1 ARG 48 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hmaA1 TYR 49 H 0.08 0.49 -0.03 -0.55 8.29 8.29 3hmaA1 TYR 49 HA -0.06 -0.01 0.37 -0.75 4.56 4.11 3hmaA1 TYR 49 HB2 -0.10 -0.06 0.09 -0.04 3.06 2.95 3hmaA1 TYR 49 HB3 -0.11 0.06 0.19 -0.04 2.98 3.08 3hmaA1 TYR 49 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.03 3hmaA1 TYR 49 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 3hmaA1 LEU 50 H -0.09 0.60 -0.13 -0.55 8.37 8.20 3hmaA1 LEU 50 HA -0.47 0.00 0.42 -0.75 4.35 3.55 3hmaA1 LEU 50 HB2 -0.34 0.11 0.05 -0.04 1.64 1.42 3hmaA1 LEU 50 HB3 -0.41 0.02 0.01 -0.04 1.64 1.23 3hmaA1 LEU 50 HG -0.35 -0.02 0.00 -0.04 1.64 1.23 3hmaA1 LEU 50 HD13 -1.75 -0.03 -0.10 -0.04 0.93 -0.99 3hmaA1 LEU 50 HD23 -0.74 -0.03 0.05 -0.04 0.89 0.12 3hmaA1 LYS 51 H -0.14 0.31 -0.47 -0.55 8.42 7.55 3hmaA1 LYS 51 HA -0.11 0.08 0.53 -0.75 4.32 4.06 3hmaA1 LYS 51 HB2 -0.05 0.08 0.11 -0.04 1.87 1.96 3hmaA1 LYS 51 HB3 -0.04 -0.09 0.17 -0.04 1.79 1.78 3hmaA1 LYS 51 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 3hmaA1 LYS 51 HG3 -0.01 0.34 0.11 -0.04 1.46 1.86 3hmaA1 LYS 51 HD2 0.01 -0.06 0.04 -0.04 1.69 1.65 3hmaA1 LYS 51 HD3 0.05 0.16 -0.10 -0.04 1.68 1.75 3hmaA1 LYS 51 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3hmaA1 LYS 51 HE3 0.00 -0.05 0.03 -0.04 2.99 2.92 3hmaA1 ASN 52 H -0.27 0.43 -0.38 -0.55 8.53 7.76 3hmaA1 ASN 52 HA -0.10 0.08 0.57 -0.75 4.76 4.55 3hmaA1 ASN 52 HB2 -0.36 0.18 0.24 -0.04 2.88 2.90 3hmaA1 ASN 52 HB3 -0.14 -0.20 0.06 -0.04 2.79 2.47 3hmaA1 ASN 52 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.94 3hmaA1 ASN 52 HD22 -0.07 -0.06 0.06 -0.04 7.74 7.63 3hmaA1 PRO 53 HA -0.06 0.07 0.37 -0.51 4.44 4.31 3hmaA1 PRO 53 HB2 -0.04 -0.03 0.04 -0.04 2.28 2.22 3hmaA1 PRO 53 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 3hmaA1 PRO 53 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.06 3hmaA1 PRO 53 HG3 -0.04 0.11 0.15 -0.04 2.03 2.20 3hmaA1 PRO 53 HD2 -0.05 0.01 0.23 -0.04 3.68 3.83 3hmaA1 PRO 53 HD3 -0.06 0.29 0.39 -0.04 3.65 4.23 3hmaA1 ASP 54 H -0.08 -0.02 -0.60 -0.55 8.40 7.15 3hmaA1 ASP 54 HA -0.03 0.16 0.69 -0.75 4.63 4.70 3hmaA1 ASP 54 HB2 -0.02 -0.01 -0.10 -0.04 2.71 2.54 3hmaA1 ASP 54 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 3hmaA1 THR 55 H -0.15 0.39 -0.00 -0.55 8.28 7.97 3hmaA1 THR 55 HA -0.02 -0.08 0.43 -0.75 4.39 3.97 3hmaA1 THR 55 HB -0.16 -0.13 0.12 -0.04 4.32 4.12 3hmaA1 THR 55 HG23 -0.73 0.02 0.11 -0.04 1.22 0.58 3hmaA1 THR 56 H 0.07 -0.05 0.22 -0.55 8.28 7.97 3hmaA1 THR 56 HA 0.06 0.26 0.84 -0.75 4.39 4.80 3hmaA1 THR 56 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 3hmaA1 THR 56 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 3hmaA1 THR 57 H 0.14 -0.07 0.16 -0.55 8.28 7.95 3hmaA1 THR 57 HA 0.27 0.26 0.97 -0.75 4.39 5.13 3hmaA1 THR 57 HB 0.39 0.07 0.10 -0.04 4.32 4.84 3hmaA1 THR 57 HG23 0.18 -0.02 -0.03 -0.04 1.22 1.30 3hmaA1 SER 58 H 0.29 0.64 0.34 -0.55 8.46 9.18 3hmaA1 SER 58 HA -0.48 0.05 0.54 -0.75 4.49 3.84 3hmaA1 SER 58 HB2 -0.31 0.01 0.07 -0.04 3.95 3.67 3hmaA1 SER 58 HB3 -0.18 0.16 -0.11 -0.04 3.93 3.76 3hmaA1 TRP 59 H -0.83 0.30 0.10 -0.55 7.97 7.00 3hmaA1 TRP 59 HA -0.32 0.11 0.63 -0.75 4.62 4.29 3hmaA1 TRP 59 HB2 -0.18 -0.00 -0.13 -0.04 3.23 2.87 3hmaA1 TRP 59 HB3 -0.29 0.03 -0.24 -0.04 3.23 2.69 3hmaA1 TRP 59 HD1 0.16 0.13 -0.44 -0.04 7.22 7.03 3hmaA1 TRP 59 HE1 0.14 -0.07 -0.25 -0.04 10.20 9.97 3hmaA1 TRP 59 HE3 -0.05 0.03 -0.44 -0.04 7.59 7.08 3hmaA1 TRP 59 HZ2 0.17 -0.06 -0.12 -0.04 7.44 7.38 3hmaA1 TRP 59 HZ3 0.06 0.02 -0.20 -0.04 7.13 6.96 3hmaA1 TRP 59 HH2 0.15 0.01 -0.10 -0.04 7.19 7.20 3hmaA1 HIS 60 H 0.11 0.14 0.23 -0.55 8.41 8.34 3hmaA1 HIS 60 HA -0.16 0.07 0.60 -0.75 4.63 4.37 3hmaA1 HIS 60 HB2 0.02 0.08 0.16 -0.04 3.26 3.49 3hmaA1 HIS 60 HB3 -0.43 0.04 0.00 -0.04 3.20 2.77 3hmaA1 HIS 60 HD2 -0.23 0.02 -0.32 -0.04 6.97 6.40 3hmaA1 HIS 60 HE1 0.06 0.09 0.14 -0.04 7.75 8.00 3hmaA1 PHE 61 H 0.51 0.56 0.29 -0.55 8.34 9.15 3hmaA1 PHE 61 HA 0.14 0.39 1.25 -0.75 4.62 5.65 3hmaA1 PHE 61 HB2 0.20 -0.03 0.08 -0.04 3.15 3.36 3hmaA1 PHE 61 HB3 0.18 -0.01 -0.06 -0.04 3.06 3.12 3hmaA1 PHE 61 HD2 0.11 0.03 -0.17 -0.04 7.28 7.21 3hmaA1 PHE 61 HE2 0.05 -0.00 -0.12 -0.04 7.38 7.27 3hmaA1 PHE 61 HZ 0.07 0.01 -0.07 -0.04 7.32 7.28 3hmaA1 THR 62 H 0.40 0.64 0.36 -0.55 8.28 9.13 3hmaA1 THR 62 HA 0.38 0.17 1.03 -0.75 4.39 5.21 3hmaA1 THR 62 HB 0.52 -0.03 0.14 -0.04 4.32 4.91 3hmaA1 THR 62 HG23 0.13 -0.04 -0.19 -0.04 1.22 1.09 3hmaA1 VAL 63 H 0.16 0.81 0.40 -0.55 8.24 9.06 3hmaA1 VAL 63 HA 0.18 0.24 1.25 -0.75 4.13 5.05 3hmaA1 VAL 63 HB 0.10 -0.06 0.18 -0.04 2.12 2.30 3hmaA1 VAL 63 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 3hmaA1 VAL 63 HG23 0.15 0.01 -0.19 -0.04 0.95 0.88 3hmaA1 ASP 64 H 0.13 0.63 0.39 -0.55 8.40 9.01 3hmaA1 ASP 64 HA 0.08 0.18 0.95 -0.75 4.63 5.08 3hmaA1 ASP 64 HB2 0.09 -0.04 0.24 -0.04 2.71 2.96 3hmaA1 ASP 64 HB3 0.11 -0.09 0.12 -0.04 2.70 2.80 3hmaA1 ASP 65 H 0.07 0.08 0.15 -0.55 8.40 8.14 3hmaA1 ASP 65 HA 0.02 0.22 0.26 -0.75 4.63 4.37 3hmaA1 ASP 65 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 3hmaA1 ASP 65 HB3 0.05 0.10 0.18 -0.04 2.70 2.99 3hmaA1 THR 66 H 0.06 -0.19 -0.31 -0.55 8.28 7.30 3hmaA1 THR 66 HA 0.02 0.31 0.98 -0.75 4.39 4.94 3hmaA1 THR 66 HB 0.07 -0.12 0.05 -0.04 4.32 4.28 3hmaA1 THR 66 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 3hmaA1 GLU 67 H 0.10 -0.10 0.10 -0.55 8.60 8.15 3hmaA1 GLU 67 HA 0.04 0.26 0.63 -0.75 4.29 4.47 3hmaA1 GLU 67 HB2 0.07 0.07 0.17 -0.04 2.09 2.36 3hmaA1 GLU 67 HB3 0.05 0.13 -0.04 -0.04 1.99 2.10 3hmaA1 GLU 67 HG2 0.14 -0.22 -0.13 -0.04 2.34 2.09 3hmaA1 GLU 67 HG3 0.28 -0.08 -0.16 -0.04 2.34 2.33 3hmaA1 ILE 68 H 0.08 0.55 0.34 -0.55 8.25 8.68 3hmaA1 ILE 68 HA 0.23 0.19 1.13 -0.75 4.18 4.98 3hmaA1 ILE 68 HB 0.15 0.06 0.02 -0.04 1.89 2.08 3hmaA1 ILE 68 HG12 0.15 -0.04 -0.09 -0.04 1.49 1.47 3hmaA1 ILE 68 HG13 0.12 -0.11 -0.50 -0.04 1.21 0.69 3hmaA1 ILE 68 HG23 0.21 0.01 -0.18 -0.04 0.93 0.93 3hmaA1 ILE 68 HD13 0.24 0.04 -0.16 -0.04 0.88 0.96 3hmaA1 TYR 69 H 0.36 0.55 0.40 -0.55 8.29 9.05 3hmaA1 TYR 69 HA 0.07 0.36 1.09 -0.75 4.56 5.33 3hmaA1 TYR 69 HB2 0.14 -0.11 0.06 -0.04 3.06 3.11 3hmaA1 TYR 69 HB3 -0.09 0.09 -0.09 -0.04 2.98 2.85 3hmaA1 TYR 69 HD2 0.09 -0.02 -0.24 -0.04 7.15 6.94 3hmaA1 TYR 69 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.76 3hmaA1 GLN 70 H 0.00 0.59 0.31 -0.55 8.47 8.83 3hmaA1 GLN 70 HA -0.30 0.37 1.12 -0.75 4.36 4.80 3hmaA1 GLN 70 HB2 0.20 -0.04 -0.07 -0.04 2.15 2.20 3hmaA1 GLN 70 HB3 0.15 -0.11 0.11 -0.04 2.02 2.12 3hmaA1 GLN 70 HG2 -0.11 0.06 -0.02 -0.04 2.40 2.29 3hmaA1 GLN 70 HG3 -1.15 0.04 0.06 -0.04 2.39 1.30 3hmaA1 GLN 70 HE21 0.15 -0.14 0.06 -0.04 6.97 7.00 3hmaA1 GLN 70 HE22 -0.12 0.59 0.27 -0.04 7.69 8.39 3hmaA1 HIS 71 H -0.34 0.53 0.23 -0.55 8.41 8.29 3hmaA1 HIS 71 HA 0.14 0.20 0.60 -0.75 4.63 4.81 3hmaA1 HIS 71 HB2 -0.32 0.16 -0.00 -0.04 3.26 3.06 3hmaA1 HIS 71 HB3 -0.16 0.03 0.07 -0.04 3.20 3.10 3hmaA1 HIS 71 HD2 -0.29 0.13 -0.43 -0.04 6.97 6.33 3hmaA1 HIS 71 HE1 0.15 -0.08 -0.17 -0.04 7.75 7.61 3hmaA1 LEU 72 H -0.25 0.23 0.10 -0.55 8.37 7.91 3hmaA1 LEU 72 HA -0.67 0.17 0.76 -0.75 4.35 3.85 3hmaA1 LEU 72 HB2 -0.36 -0.10 -0.17 -0.04 1.64 0.98 3hmaA1 LEU 72 HB3 -0.21 0.16 -0.18 -0.04 1.64 1.37 3hmaA1 LEU 72 HG -0.30 0.05 -0.09 -0.04 1.64 1.26 3hmaA1 LEU 72 HD13 -0.27 0.01 -0.04 -0.04 0.93 0.59 3hmaA1 LEU 72 HD23 -0.50 0.01 -0.32 -0.04 0.89 0.04 3hmaA1 PRO 73 HA -0.21 0.08 0.61 -0.51 4.44 4.41 3hmaA1 PRO 73 HB2 -0.09 -0.05 0.03 -0.04 2.28 2.14 3hmaA1 PRO 73 HB3 -0.16 0.05 0.07 -0.04 2.02 1.95 3hmaA1 PRO 73 HG2 -0.21 -0.01 0.06 -0.04 2.03 1.84 3hmaA1 PRO 73 HG3 -0.22 0.08 0.03 -0.04 2.03 1.89 3hmaA1 PRO 73 HD2 -0.47 0.16 0.20 -0.04 3.68 3.53 3hmaA1 PRO 73 HD3 -1.16 0.14 0.07 -0.04 3.65 2.66 3hmaA1 LEU 74 H -0.02 0.14 0.14 -0.55 8.37 8.07 3hmaA1 LEU 74 HA -0.22 0.15 0.39 -0.75 4.35 3.92 3hmaA1 LEU 74 HB2 0.03 -0.01 0.06 -0.04 1.64 1.69 3hmaA1 LEU 74 HB3 -0.22 0.07 0.13 -0.04 1.64 1.57 3hmaA1 LEU 74 HG 0.05 -0.05 0.07 -0.04 1.64 1.68 3hmaA1 LEU 74 HD13 0.18 0.01 -0.02 -0.04 0.93 1.06 3hmaA1 LEU 74 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.62 3hmaA1 ASN 75 H -0.05 -0.05 -0.59 -0.55 8.53 7.29 3hmaA1 ASN 75 HA -0.03 0.38 0.82 -0.75 4.76 5.18 3hmaA1 ASN 75 HB2 -0.00 0.01 0.16 -0.04 2.88 3.00 3hmaA1 ASN 75 HB3 0.01 -0.04 0.02 -0.04 2.79 2.73 3hmaA1 ASN 75 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.89 3hmaA1 ASN 75 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.68 3hmaA1 GLU 76 H -0.06 0.41 -0.16 -0.55 8.60 8.25 3hmaA1 GLU 76 HA -0.05 0.33 0.78 -0.75 4.29 4.60 3hmaA1 GLU 76 HB2 -0.13 0.02 0.04 -0.04 2.09 1.98 3hmaA1 GLU 76 HB3 -0.14 0.02 -0.03 -0.04 1.99 1.81 3hmaA1 GLU 76 HG2 -0.10 0.07 -0.23 -0.04 2.34 2.04 3hmaA1 GLU 76 HG3 -0.08 -0.08 -0.30 -0.04 2.34 1.84 3hmaA1 ASN 77 H -0.09 0.24 0.10 -0.55 8.53 8.23 3hmaA1 ASN 77 HA 0.09 0.16 0.66 -0.75 4.76 4.92 3hmaA1 ASN 77 HB2 -0.12 0.39 0.24 -0.04 2.88 3.36 3hmaA1 ASN 77 HB3 -0.06 0.08 -0.00 -0.04 2.79 2.76 3hmaA1 ASN 77 HD21 -1.63 -0.13 -0.20 -0.04 7.03 5.03 3hmaA1 ASN 77 HD22 -0.63 0.24 -0.11 -0.04 7.74 7.20 3hmaA1 GLY 78 H 0.00 0.31 0.27 -0.55 8.43 8.47 3hmaA1 GLY 78 HA2 -0.36 0.22 0.75 -0.51 4.01 4.11 3hmaA1 GLY 78 HA3 -0.13 -0.02 0.17 -0.51 4.01 3.52 3hmaA1 TRP 79 H 0.10 0.25 0.18 -0.55 7.97 7.96 3hmaA1 TRP 79 HA -0.02 0.07 0.94 -0.75 4.62 4.85 3hmaA1 TRP 79 HB2 0.03 0.06 0.35 -0.04 3.23 3.63 3hmaA1 TRP 79 HB3 0.03 -0.06 0.13 -0.04 3.23 3.29 3hmaA1 TRP 79 HD1 -0.01 0.22 0.07 -0.04 7.22 7.46 3hmaA1 TRP 79 HE1 0.01 0.08 -0.01 -0.04 10.20 10.24 3hmaA1 TRP 79 HE3 -0.04 -0.12 0.16 -0.04 7.59 7.55 3hmaA1 TRP 79 HZ2 0.22 0.01 -0.04 -0.04 7.44 7.59 3hmaA1 TRP 79 HZ3 -0.04 0.08 -0.01 -0.04 7.13 7.12 3hmaA1 TRP 79 HH2 0.08 -0.02 -0.08 -0.04 7.19 7.13 3hmaA1 HIS 80 H -0.08 -0.05 0.09 -0.55 8.41 7.83 3hmaA1 HIS 80 HA 0.14 0.14 0.63 -0.75 4.63 4.79 3hmaA1 HIS 80 HB2 -0.13 -0.06 -0.11 -0.04 3.26 2.92 3hmaA1 HIS 80 HB3 0.22 0.24 -0.30 -0.04 3.20 3.32 3hmaA1 HIS 80 HD2 0.10 0.07 -0.19 -0.04 6.97 6.90 3hmaA1 HIS 80 HE1 0.22 0.03 -0.21 -0.04 7.75 7.74 3hmaA1 ALA 81 H -0.61 0.09 0.03 -0.55 8.40 7.37 3hmaA1 ALA 81 HA -0.14 0.14 0.35 -0.75 4.34 3.94 3hmaA1 ALA 81 HB3 -0.36 0.03 -0.14 -0.04 1.41 0.91 3hmaA1 GLY 82 H 0.01 0.01 -0.28 -0.55 8.43 7.62 3hmaA1 GLY 82 HA2 0.04 0.03 0.20 -0.51 4.01 3.77 3hmaA1 GLY 82 HA3 0.17 0.17 0.39 -0.51 4.01 4.23 3hmaA1 ASP 83 H -0.03 -0.03 -0.26 -0.55 8.40 7.53 3hmaA1 ASP 83 HA 0.00 0.35 0.88 -0.75 4.63 5.11 3hmaA1 ASP 83 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 3hmaA1 ASP 83 HB3 0.09 0.26 -0.21 -0.04 2.70 2.80 3hmaA1 GLY 84 H -0.07 0.13 -0.21 -0.55 8.43 7.73 3hmaA1 GLY 84 HA2 -0.16 0.09 0.30 -0.51 4.01 3.73 3hmaA1 GLY 84 HA3 -0.07 0.06 0.40 -0.51 4.01 3.88 3hmaA1 ASN 85 H -0.04 0.16 0.22 -0.55 8.53 8.32 3hmaA1 ASN 85 HA 0.08 0.20 0.83 -0.75 4.76 5.12 3hmaA1 ASN 85 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.90 3hmaA1 ASN 85 HB3 -0.04 0.04 0.20 -0.04 2.79 2.95 3hmaA1 ASN 85 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.96 3hmaA1 ASN 85 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 3hmaA1 GLY 86 H -0.06 0.50 -0.20 -0.55 8.43 8.12 3hmaA1 GLY 86 HA2 -0.07 0.14 0.43 -0.51 4.01 4.00 3hmaA1 GLY 86 HA3 -0.11 0.05 0.36 -0.51 4.01 3.79 3hmaA1 SER 87 H -0.19 0.20 0.11 -0.55 8.46 8.03 3hmaA1 SER 87 HA -0.17 0.15 0.25 -0.75 4.49 3.96 3hmaA1 SER 87 HB2 -0.32 -0.01 0.02 -0.04 3.95 3.60 3hmaA1 SER 87 HB3 -0.06 0.09 -0.01 -0.04 3.93 3.90 3hmaA1 GLY 88 H -1.14 0.04 -0.41 -0.55 8.43 6.37 3hmaA1 GLY 88 HA2 -1.91 0.14 0.28 -0.51 4.01 2.01 3hmaA1 GLY 88 HA3 -1.72 -0.01 0.17 -0.51 4.01 1.94 3hmaA1 ASN 89 H -0.35 0.08 -0.23 -0.55 8.53 7.49 3hmaA1 ASN 89 HA -0.27 0.05 0.66 -0.75 4.76 4.45 3hmaA1 ASN 89 HB2 0.09 0.16 0.05 -0.04 2.88 3.14 3hmaA1 ASN 89 HB3 0.35 0.18 0.08 -0.04 2.79 3.35 3hmaA1 ASN 89 HD21 0.04 -0.23 0.05 -0.04 7.03 6.85 3hmaA1 ASN 89 HD22 0.07 0.44 0.01 -0.04 7.74 8.22 3hmaA1 ARG 90 H -0.14 0.55 -0.17 -0.55 8.46 8.14 3hmaA1 ARG 90 HA -0.06 0.19 0.74 -0.75 4.34 4.47 3hmaA1 ARG 90 HB2 -0.07 0.13 -0.10 -0.04 1.90 1.82 3hmaA1 ARG 90 HB3 -0.06 -0.00 0.09 -0.04 1.80 1.79 3hmaA1 ARG 90 HG2 0.04 -0.12 -0.08 -0.04 1.67 1.47 3hmaA1 ARG 90 HG3 -0.05 0.03 0.05 -0.04 1.67 1.67 3hmaA1 ARG 90 HD2 -0.08 0.07 -0.18 -0.04 3.22 2.99 3hmaA1 ARG 90 HD3 0.06 -0.05 -0.07 -0.04 3.22 3.12 3hmaA1 ALA 91 H -0.11 0.28 -0.41 -0.55 8.40 7.61 3hmaA1 ALA 91 HA 0.03 0.15 0.54 -0.75 4.34 4.31 3hmaA1 ALA 91 HB3 0.10 -0.02 0.06 -0.04 1.41 1.51 3hmaA1 SER 92 H 0.06 0.29 -0.03 -0.55 8.46 8.22 3hmaA1 SER 92 HA 0.19 0.19 0.77 -0.75 4.49 4.88 3hmaA1 SER 92 HB2 0.39 -0.11 -0.37 -0.04 3.95 3.82 3hmaA1 SER 92 HB3 0.19 0.05 -0.26 -0.04 3.93 3.87 3hmaA1 ILE 93 H 0.14 0.57 0.30 -0.55 8.25 8.71 3hmaA1 ILE 93 HA -0.21 0.14 0.80 -0.75 4.18 4.15 3hmaA1 ILE 93 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 3hmaA1 ILE 93 HG12 -0.39 0.08 -0.04 -0.04 1.49 1.10 3hmaA1 ILE 93 HG13 -0.13 0.03 -0.03 -0.04 1.21 1.03 3hmaA1 ILE 93 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 3hmaA1 ILE 93 HD13 -0.27 0.01 -0.04 -0.04 0.88 0.55 3hmaA1 GLY 94 H 0.77 0.14 0.20 -0.55 8.43 8.99 3hmaA1 GLY 94 HA2 0.13 0.23 0.76 -0.51 4.01 4.62 3hmaA1 GLY 94 HA3 -0.43 -0.04 0.33 -0.51 4.01 3.37 3hmaA1 ILE 95 H 0.27 0.77 0.37 -0.55 8.25 9.11 3hmaA1 ILE 95 HA 0.34 0.24 1.08 -0.75 4.18 5.08 3hmaA1 ILE 95 HB 0.22 0.00 0.07 -0.04 1.89 2.14 3hmaA1 ILE 95 HG12 0.33 -0.01 -0.14 -0.04 1.49 1.62 3hmaA1 ILE 95 HG13 0.29 -0.04 -0.58 -0.04 1.21 0.84 3hmaA1 ILE 95 HG23 0.18 -0.02 -0.21 -0.04 0.93 0.84 3hmaA1 ILE 95 HD13 0.12 0.01 -0.16 -0.04 0.88 0.81 3hmaA1 GLU 96 H 0.17 0.81 0.37 -0.55 8.60 9.41 3hmaA1 GLU 96 HA -0.10 0.08 0.82 -0.75 4.29 4.33 3hmaA1 GLU 96 HB2 -0.22 0.11 0.13 -0.04 2.09 2.07 3hmaA1 GLU 96 HB3 -0.32 -0.09 -0.14 -0.04 1.99 1.40 3hmaA1 GLU 96 HG2 -1.40 0.02 -0.32 -0.04 2.34 0.59 3hmaA1 GLU 96 HG3 -2.73 0.04 -0.17 -0.04 2.34 -0.56 3hmaA1 ILE 97 H 0.01 0.39 0.17 -0.55 8.25 8.27 3hmaA1 ILE 97 HA 0.06 0.26 1.05 -0.75 4.18 4.80 3hmaA1 ILE 97 HB 0.10 -0.09 0.21 -0.04 1.89 2.07 3hmaA1 ILE 97 HG12 0.06 0.06 -0.13 -0.04 1.49 1.44 3hmaA1 ILE 97 HG13 0.06 0.05 -0.10 -0.04 1.21 1.18 3hmaA1 ILE 97 HG23 -0.10 0.05 -0.12 -0.04 0.93 0.72 3hmaA1 ILE 97 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.72 3hmaA1 CYS 98 H 0.07 0.67 0.33 -0.55 8.50 9.01 3hmaA1 CYS 98 HA 0.03 0.00 0.56 -0.75 4.58 4.42 3hmaA1 CYS 98 HB2 0.10 -0.07 0.19 -0.04 2.97 3.14 3hmaA1 CYS 98 HB3 0.10 -0.01 0.17 -0.04 2.97 3.19 3hmaA1 GLU 99 H 0.09 0.26 0.18 -0.55 8.60 8.58 3hmaA1 GLU 99 HA 0.17 0.19 0.77 -0.75 4.29 4.66 3hmaA1 GLU 99 HB2 0.01 -0.01 -0.24 -0.04 2.09 1.80 3hmaA1 GLU 99 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 3hmaA1 GLU 99 HG2 -0.23 0.10 -0.11 -0.04 2.34 2.06 3hmaA1 GLU 99 HG3 0.07 -0.04 -0.26 -0.04 2.34 2.07 3hmaA1 ASN 100 H 0.10 -0.02 -0.04 -0.55 8.53 8.02 3hmaA1 ASN 100 HA 0.06 0.21 0.20 -0.75 4.76 4.47 3hmaA1 ASN 100 HB2 0.06 -0.23 -0.04 -0.04 2.88 2.63 3hmaA1 ASN 100 HB3 0.09 0.16 -0.17 -0.04 2.79 2.82 3hmaA1 ASN 100 HD21 0.08 -0.01 -0.18 -0.04 7.03 6.87 3hmaA1 ASN 100 HD22 0.06 -0.07 -0.23 -0.04 7.74 7.46 3hmaA1 ALA 101 H 0.03 0.33 -0.14 -0.55 8.40 8.08 3hmaA1 ALA 101 HA 0.03 0.14 0.45 -0.75 4.34 4.21 3hmaA1 ALA 101 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3hmaA1 ASP 102 H 0.04 -0.11 -0.19 -0.55 8.40 7.59 3hmaA1 ASP 102 HA 0.03 0.22 0.53 -0.75 4.63 4.66 3hmaA1 ASP 102 HB2 0.03 0.07 0.15 -0.04 2.71 2.93 3hmaA1 ASP 102 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 3hmaA1 GLY 103 H 0.06 0.50 -0.68 -0.55 8.43 7.76 3hmaA1 GLY 103 HA2 0.05 0.19 0.88 -0.51 4.01 4.63 3hmaA1 GLY 103 HA3 0.07 -0.14 0.18 -0.51 4.01 3.61 3hmaA1 ASP 104 H 0.06 0.11 0.12 -0.55 8.40 8.15 3hmaA1 ASP 104 HA 0.09 0.25 0.90 -0.75 4.63 5.11 3hmaA1 ASP 104 HB2 0.05 0.15 0.03 -0.04 2.71 2.90 3hmaA1 ASP 104 HB3 0.04 0.00 0.20 -0.04 2.70 2.91 3hmaA1 PHE 105 H 0.23 0.31 0.12 -0.55 8.34 8.45 3hmaA1 PHE 105 HA 0.03 0.11 0.39 -0.75 4.62 4.40 3hmaA1 PHE 105 HB2 0.02 0.09 0.12 -0.04 3.15 3.33 3hmaA1 PHE 105 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 3hmaA1 PHE 105 HD2 0.02 0.10 -0.01 -0.04 7.28 7.35 3hmaA1 PHE 105 HE2 -0.00 0.07 -0.13 -0.04 7.38 7.27 3hmaA1 PHE 105 HZ -0.03 -0.08 -0.12 -0.04 7.32 7.04 3hmaA1 ALA 106 H 0.13 0.13 -0.09 -0.55 8.40 8.02 3hmaA1 ALA 106 HA -0.02 0.12 0.39 -0.75 4.34 4.08 3hmaA1 ALA 106 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 3hmaA1 LYS 107 H 0.02 0.06 -0.36 -0.55 8.42 7.59 3hmaA1 LYS 107 HA -0.01 0.13 0.47 -0.75 4.32 4.15 3hmaA1 LYS 107 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 3hmaA1 LYS 107 HB3 0.02 0.01 0.18 -0.04 1.79 1.95 3hmaA1 LYS 107 HG2 0.01 0.11 0.13 -0.04 1.46 1.67 3hmaA1 LYS 107 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 3hmaA1 LYS 107 HD2 -0.02 0.07 0.06 -0.04 1.69 1.77 3hmaA1 LYS 107 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 3hmaA1 LYS 107 HE2 0.01 -0.09 0.04 -0.04 2.99 2.91 3hmaA1 LYS 107 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 3hmaA1 ALA 108 H -0.04 0.37 -0.12 -0.55 8.40 8.06 3hmaA1 ALA 108 HA 0.00 0.21 0.14 -0.75 4.34 3.94 3hmaA1 ALA 108 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 3hmaA1 THR 109 H -0.26 0.63 -0.16 -0.55 8.28 7.94 3hmaA1 THR 109 HA -0.10 -0.00 0.37 -0.75 4.39 3.91 3hmaA1 THR 109 HB -0.15 0.12 0.14 -0.04 4.32 4.39 3hmaA1 THR 109 HG23 0.16 -0.00 -0.14 -0.04 1.22 1.20 3hmaA1 ALA 110 H -0.03 0.38 -0.26 -0.55 8.40 7.94 3hmaA1 ALA 110 HA 0.02 0.08 0.41 -0.75 4.34 4.09 3hmaA1 ALA 110 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 3hmaA1 ASN 111 H 0.02 0.40 -0.26 -0.55 8.53 8.15 3hmaA1 ASN 111 HA 0.11 0.07 0.45 -0.75 4.76 4.63 3hmaA1 ASN 111 HB2 0.06 0.09 0.09 -0.04 2.88 3.08 3hmaA1 ASN 111 HB3 0.09 -0.06 -0.03 -0.04 2.79 2.75 3hmaA1 ASN 111 HD21 -0.00 0.09 -0.11 -0.04 7.03 6.97 3hmaA1 ASN 111 HD22 0.02 0.12 0.05 -0.04 7.74 7.89 3hmaA1 ALA 112 H 0.08 0.46 -0.26 -0.55 8.40 8.13 3hmaA1 ALA 112 HA 0.11 -0.00 0.40 -0.75 4.34 4.09 3hmaA1 ALA 112 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 3hmaA1 GLN 113 H 0.08 0.51 -0.20 -0.55 8.47 8.31 3hmaA1 GLN 113 HA -0.14 -0.02 0.39 -0.75 4.36 3.84 3hmaA1 GLN 113 HB2 -0.03 0.11 0.13 -0.04 2.15 2.31 3hmaA1 GLN 113 HB3 -0.17 0.07 -0.01 -0.04 2.02 1.87 3hmaA1 GLN 113 HG2 -0.71 -0.04 -0.06 -0.04 2.40 1.56 3hmaA1 GLN 113 HG3 0.01 0.15 0.04 -0.04 2.39 2.55 3hmaA1 GLN 113 HE21 -0.16 -0.09 -0.01 -0.04 6.97 6.68 3hmaA1 GLN 113 HE22 -0.73 0.35 0.05 -0.04 7.69 7.32 3hmaA1 TRP 114 H 0.22 0.40 -0.27 -0.55 7.97 7.77 3hmaA1 TRP 114 HA -0.06 0.07 0.45 -0.75 4.62 4.32 3hmaA1 TRP 114 HB2 -0.05 0.01 0.13 -0.04 3.23 3.29 3hmaA1 TRP 114 HB3 -0.05 0.13 0.20 -0.04 3.23 3.47 3hmaA1 TRP 114 HD1 -0.04 -0.02 0.03 -0.04 7.22 7.15 3hmaA1 TRP 114 HE1 -0.03 -0.04 -0.01 -0.04 10.20 10.07 3hmaA1 TRP 114 HE3 -0.06 0.04 -0.02 -0.04 7.59 7.51 3hmaA1 TRP 114 HZ2 -0.03 -0.07 -0.02 -0.04 7.44 7.29 3hmaA1 TRP 114 HZ3 -0.07 -0.09 -0.09 -0.04 7.13 6.84 3hmaA1 TRP 114 HH2 -0.03 -0.04 0.01 -0.04 7.19 7.08 3hmaA1 LEU 115 H 0.18 0.54 -0.10 -0.55 8.37 8.44 3hmaA1 LEU 115 HA -0.87 0.01 0.35 -0.75 4.35 3.09 3hmaA1 LEU 115 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 3hmaA1 LEU 115 HB3 -0.06 0.11 0.13 -0.04 1.64 1.79 3hmaA1 LEU 115 HG -0.35 -0.00 -0.29 -0.04 1.64 0.96 3hmaA1 LEU 115 HD13 -0.76 -0.01 -0.05 -0.04 0.93 0.07 3hmaA1 LEU 115 HD23 -0.34 -0.02 -0.11 -0.04 0.89 0.37 3hmaA1 ILE 116 H -0.11 0.63 -0.23 -0.55 8.25 8.00 3hmaA1 ILE 116 HA -0.09 -0.03 0.34 -0.75 4.18 3.65 3hmaA1 ILE 116 HB -0.11 0.12 0.10 -0.04 1.89 1.97 3hmaA1 ILE 116 HG12 0.06 -0.07 -0.07 -0.04 1.49 1.37 3hmaA1 ILE 116 HG13 0.03 0.18 0.01 -0.04 1.21 1.39 3hmaA1 ILE 116 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 3hmaA1 ILE 116 HD13 0.17 -0.03 -0.15 -0.04 0.88 0.82 3hmaA1 LYS 117 H -0.22 0.57 -0.21 -0.55 8.42 8.01 3hmaA1 LYS 117 HA -0.14 -0.00 0.37 -0.75 4.32 3.80 3hmaA1 LYS 117 HB2 -0.14 0.19 0.15 -0.04 1.87 2.03 3hmaA1 LYS 117 HB3 -0.26 0.09 0.19 -0.04 1.79 1.77 3hmaA1 LYS 117 HG2 -0.12 -0.07 -0.06 -0.04 1.46 1.17 3hmaA1 LYS 117 HG3 -0.09 -0.03 -0.04 -0.04 1.46 1.26 3hmaA1 LYS 117 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.53 3hmaA1 LYS 117 HD3 -0.03 0.08 0.05 -0.04 1.68 1.73 3hmaA1 LYS 117 HE2 -0.22 0.11 -0.01 -0.04 2.99 2.82 3hmaA1 LYS 117 HE3 -0.11 -0.05 -0.14 -0.04 2.99 2.65 3hmaA1 THR 118 H -0.54 0.59 -0.09 -0.55 8.28 7.70 3hmaA1 THR 118 HA -0.27 -0.00 0.41 -0.75 4.39 3.77 3hmaA1 THR 118 HB -0.64 0.08 0.11 -0.04 4.32 3.82 3hmaA1 THR 118 HG23 -0.28 -0.03 -0.04 -0.04 1.22 0.83 3hmaA1 LEU 119 H -0.24 0.66 -0.10 -0.55 8.37 8.14 3hmaA1 LEU 119 HA 0.10 -0.02 0.37 -0.75 4.35 4.04 3hmaA1 LEU 119 HB2 -0.09 0.15 0.13 -0.04 1.64 1.79 3hmaA1 LEU 119 HB3 0.02 0.00 -0.12 -0.04 1.64 1.51 3hmaA1 LEU 119 HG 0.04 -0.02 -0.04 -0.04 1.64 1.59 3hmaA1 LEU 119 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 3hmaA1 LEU 119 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 3hmaA1 MET 120 H -0.08 0.60 -0.25 -0.55 8.47 8.20 3hmaA1 MET 120 HA 0.00 -0.03 0.33 -0.75 4.52 4.07 3hmaA1 MET 120 HB2 -0.08 0.16 0.18 -0.04 2.15 2.38 3hmaA1 MET 120 HB3 -0.04 -0.01 0.00 -0.04 2.03 1.94 3hmaA1 MET 120 HG2 -0.02 0.05 -0.18 -0.04 2.63 2.44 3hmaA1 MET 120 HG3 -0.04 0.07 -0.01 -0.04 2.56 2.54 3hmaA1 MET 120 HE3 -0.06 -0.03 -0.06 -0.04 2.10 1.91 3hmaA1 ALA 121 H -0.08 0.46 -0.14 -0.55 8.40 8.10 3hmaA1 ALA 121 HA -0.05 0.02 0.52 -0.75 4.34 4.08 3hmaA1 ALA 121 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 3hmaA1 GLU 122 H -0.09 0.54 -0.12 -0.55 8.60 8.39 3hmaA1 GLU 122 HA -0.17 0.03 0.53 -0.75 4.29 3.93 3hmaA1 GLU 122 HB2 -0.11 0.17 0.15 -0.04 2.09 2.26 3hmaA1 GLU 122 HB3 -0.52 -0.04 -0.04 -0.04 1.99 1.34 3hmaA1 GLU 122 HG2 -0.15 -0.05 0.05 -0.04 2.34 2.15 3hmaA1 GLU 122 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 3hmaA1 HIS 123 H 0.00 0.54 -0.19 -0.55 8.41 8.22 3hmaA1 HIS 123 HA -0.02 0.14 0.81 -0.75 4.63 4.80 3hmaA1 HIS 123 HB2 -0.02 0.05 -0.04 -0.04 3.26 3.21 3hmaA1 HIS 123 HB3 -0.01 0.06 0.10 -0.04 3.20 3.30 3hmaA1 HIS 123 HD2 -0.02 0.06 0.04 -0.04 6.97 7.00 3hmaA1 HIS 123 HE1 0.01 -0.08 -0.06 -0.04 7.75 7.58 3hmaA1 ASN 124 H -0.03 0.16 -0.41 -0.55 8.53 7.70 3hmaA1 ASN 124 HA -0.02 0.05 0.35 -0.75 4.76 4.39 3hmaA1 ASN 124 HB2 -0.02 -0.01 -0.07 -0.04 2.88 2.73 3hmaA1 ASN 124 HB3 -0.01 0.10 -0.02 -0.04 2.79 2.83 3hmaA1 ASN 124 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.91 3hmaA1 ASN 124 HD22 -0.01 0.03 0.05 -0.04 7.74 7.76 3hmaA1 ILE 125 H 0.00 0.56 0.08 -0.55 8.25 8.34 3hmaA1 ILE 125 HA -0.03 0.16 0.86 -0.75 4.18 4.42 3hmaA1 ILE 125 HB 0.02 -0.10 -0.11 -0.04 1.89 1.66 3hmaA1 ILE 125 HG12 -0.01 0.09 -0.25 -0.04 1.49 1.28 3hmaA1 ILE 125 HG13 0.06 0.11 -0.53 -0.04 1.21 0.81 3hmaA1 ILE 125 HG23 0.01 0.04 -0.32 -0.04 0.93 0.62 3hmaA1 ILE 125 HD13 0.03 -0.03 -0.39 -0.04 0.88 0.45 3hmaA1 SER 126 H -0.04 0.17 0.12 -0.55 8.46 8.17 3hmaA1 SER 126 HA -0.02 0.14 0.50 -0.75 4.49 4.36 3hmaA1 SER 126 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 3hmaA1 SER 126 HB3 -0.02 0.12 0.10 -0.04 3.93 4.08 3hmaA1 LEU 127 H -0.03 0.17 0.16 -0.55 8.37 8.13 3hmaA1 LEU 127 HA -0.03 0.15 0.35 -0.75 4.35 4.05 3hmaA1 LEU 127 HB2 -0.06 0.07 0.13 -0.04 1.64 1.74 3hmaA1 LEU 127 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.58 3hmaA1 LEU 127 HG -0.08 -0.01 -0.08 -0.04 1.64 1.43 3hmaA1 LEU 127 HD13 -0.13 0.04 0.04 -0.04 0.93 0.83 3hmaA1 LEU 127 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 3hmaA1 ALA 128 H -0.01 0.02 -0.23 -0.55 8.40 7.64 3hmaA1 ALA 128 HA 0.02 0.10 0.40 -0.75 4.34 4.10 3hmaA1 ALA 128 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3hmaA1 ASN 129 H 0.02 0.35 -0.52 -0.55 8.53 7.84 3hmaA1 ASN 129 HA 0.15 0.10 0.65 -0.75 4.76 4.91 3hmaA1 ASN 129 HB2 -0.04 0.03 0.15 -0.04 2.88 2.98 3hmaA1 ASN 129 HB3 -0.06 0.08 0.36 -0.04 2.79 3.13 3hmaA1 ASN 129 HD21 -0.35 -0.10 0.04 -0.04 7.03 6.57 3hmaA1 ASN 129 HD22 -0.74 0.56 0.17 -0.04 7.74 7.68 3hmaA1 VAL 130 H 0.10 0.44 -0.55 -0.55 8.24 7.68 3hmaA1 VAL 130 HA 0.22 0.09 0.85 -0.75 4.13 4.54 3hmaA1 VAL 130 HB 0.09 0.12 0.23 -0.04 2.12 2.51 3hmaA1 VAL 130 HG13 0.21 -0.04 -0.10 -0.04 0.97 1.00 3hmaA1 VAL 130 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 3hmaA1 VAL 131 H 0.25 0.57 0.26 -0.55 8.24 8.77 3hmaA1 VAL 131 HA 0.18 0.22 1.01 -0.75 4.13 4.78 3hmaA1 VAL 131 HB -0.58 -0.03 0.11 -0.04 2.12 1.59 3hmaA1 VAL 131 HG13 -0.52 0.01 -0.25 -0.04 0.97 0.17 3hmaA1 VAL 131 HG23 -0.23 -0.01 -0.18 -0.04 0.95 0.49 3hmaA1 PRO 132 HA -0.38 0.13 0.87 -0.51 4.44 4.55 3hmaA1 PRO 132 HB2 -0.56 0.09 0.28 -0.04 2.28 2.05 3hmaA1 PRO 132 HB3 -1.66 0.03 0.15 -0.04 2.02 0.50 3hmaA1 PRO 132 HG2 -0.51 -0.23 0.12 -0.04 2.03 1.37 3hmaA1 PRO 132 HG3 -1.05 0.08 0.09 -0.04 2.03 1.10 3hmaA1 PRO 132 HD2 -0.58 0.13 0.27 -0.04 3.68 3.45 3hmaA1 PRO 132 HD3 -1.57 0.21 0.17 -0.04 3.65 2.42 3hmaA1 HIS 133 H -0.15 0.47 0.22 -0.55 8.41 8.40 3hmaA1 HIS 133 HA 0.08 0.01 0.35 -0.75 4.63 4.32 3hmaA1 HIS 133 HB2 -0.48 0.04 0.02 -0.04 3.26 2.80 3hmaA1 HIS 133 HB3 -0.10 0.02 0.06 -0.04 3.20 3.13 3hmaA1 HIS 133 HD2 0.20 -0.11 0.12 -0.04 6.97 7.13 3hmaA1 HIS 133 HE1 0.15 -0.02 -0.08 -0.04 7.75 7.76 3hmaA1 LYS 134 H -0.15 0.49 -0.03 -0.55 8.42 8.17 3hmaA1 LYS 134 HA -0.16 -0.08 0.37 -0.75 4.32 3.70 3hmaA1 LYS 134 HB2 -0.18 0.02 0.17 -0.04 1.87 1.83 3hmaA1 LYS 134 HB3 -0.23 -0.05 0.02 -0.04 1.79 1.49 3hmaA1 LYS 134 HG2 -0.13 -0.00 -0.21 -0.04 1.46 1.08 3hmaA1 LYS 134 HG3 -0.12 0.01 -0.31 -0.04 1.46 0.99 3hmaA1 LYS 134 HD2 -0.12 -0.08 -0.11 -0.04 1.69 1.34 3hmaA1 LYS 134 HD3 -0.14 -0.02 -0.08 -0.04 1.68 1.39 3hmaA1 LYS 134 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.80 3hmaA1 LYS 134 HE3 -0.08 0.11 -0.13 -0.04 2.99 2.86 3hmaA1 TYR 135 H -0.20 0.32 -0.26 -0.55 8.29 7.60 3hmaA1 TYR 135 HA -0.30 0.01 0.37 -0.75 4.56 3.89 3hmaA1 TYR 135 HB2 -0.49 -0.06 0.15 -0.04 3.06 2.62 3hmaA1 TYR 135 HB3 -0.86 0.12 0.07 -0.04 2.98 2.27 3hmaA1 TYR 135 HD2 -1.39 -0.03 -0.07 -0.04 7.15 5.62 3hmaA1 TYR 135 HE2 -0.66 -0.02 -0.04 -0.04 6.85 6.09 3hmaA1 TRP 136 H -0.07 0.42 -0.16 -0.55 7.97 7.61 3hmaA1 TRP 136 HA -0.21 0.09 0.63 -0.75 4.62 4.38 3hmaA1 TRP 136 HB2 0.10 0.19 0.12 -0.04 3.23 3.60 3hmaA1 TRP 136 HB3 -0.01 -0.15 -0.05 -0.04 3.23 2.98 3hmaA1 TRP 136 HD1 0.07 0.01 -0.05 -0.04 7.22 7.21 3hmaA1 TRP 136 HE1 0.09 0.03 -0.20 -0.04 10.20 10.08 3hmaA1 TRP 136 HE3 -0.16 0.06 -0.01 -0.04 7.59 7.44 3hmaA1 TRP 136 HZ2 -0.44 0.08 -0.21 -0.04 7.44 6.82 3hmaA1 TRP 136 HZ3 -0.17 0.01 -0.05 -0.04 7.13 6.88 3hmaA1 TRP 136 HH2 -1.25 0.07 -0.15 -0.04 7.19 5.82 3hmaA1 SER 137 H 0.13 0.20 0.06 -0.55 8.46 8.30 3hmaA1 SER 137 HA 0.05 0.25 1.01 -0.75 4.49 5.05 3hmaA1 SER 137 HB2 0.04 -0.03 0.13 -0.04 3.95 4.06 3hmaA1 SER 137 HB3 0.18 0.15 -0.08 -0.04 3.93 4.14 3hmaA1 GLY 138 H -0.07 0.77 0.21 -0.55 8.43 8.79 3hmaA1 GLY 138 HA2 -0.10 0.05 0.35 -0.51 4.01 3.80 3hmaA1 GLY 138 HA3 -0.07 0.07 0.47 -0.51 4.01 3.97 3hmaA1 LYS 139 H -0.17 0.01 -0.38 -0.55 8.42 7.32 3hmaA1 LYS 139 HA -0.11 0.12 0.50 -0.75 4.32 4.08 3hmaA1 LYS 139 HB2 -0.18 0.11 -0.04 -0.04 1.87 1.71 3hmaA1 LYS 139 HB3 -0.53 -0.05 -0.08 -0.04 1.79 1.09 3hmaA1 LYS 139 HG2 -0.17 -0.06 -0.35 -0.04 1.46 0.84 3hmaA1 LYS 139 HG3 -0.10 -0.00 0.00 -0.04 1.46 1.32 3hmaA1 LYS 139 HD2 -0.22 -0.01 -0.12 -0.04 1.69 1.31 3hmaA1 LYS 139 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 3hmaA1 LYS 139 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 3hmaA1 LYS 139 HE3 -0.06 0.05 -0.05 -0.04 2.99 2.89 3hmaA1 GLU 140 H -0.09 0.17 0.09 -0.55 8.60 8.22 3hmaA1 GLU 140 HA -0.09 0.12 0.49 -0.75 4.29 4.05 3hmaA1 GLU 140 HB2 -0.05 -0.01 0.23 -0.04 2.09 2.22 3hmaA1 GLU 140 HB3 -0.05 -0.03 0.12 -0.04 1.99 1.98 3hmaA1 GLU 140 HG2 -0.05 0.04 0.08 -0.04 2.34 2.36 3hmaA1 GLU 140 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 3hmaA1 CYS 141 H -0.14 0.60 0.11 -0.55 8.50 8.52 3hmaA1 CYS 141 HA -0.03 -0.21 0.64 -0.75 4.58 4.22 3hmaA1 CYS 141 HB2 0.00 0.13 -0.15 -0.04 2.97 2.91 3hmaA1 CYS 141 HB3 -0.09 0.04 -0.09 -0.04 2.97 2.79 3hmaA1 PRO 142 HA 0.01 -0.02 0.43 -0.51 4.44 4.35 3hmaA1 PRO 142 HB2 0.04 -0.05 -0.10 -0.04 2.28 2.14 3hmaA1 PRO 142 HB3 0.03 0.11 -0.27 -0.04 2.02 1.84 3hmaA1 PRO 142 HG2 0.04 -0.16 0.05 -0.04 2.03 1.92 3hmaA1 PRO 142 HG3 0.12 0.17 -0.03 -0.04 2.03 2.25 3hmaA1 PRO 142 HD2 -0.31 0.12 0.20 -0.04 3.68 3.65 3hmaA1 PRO 142 HD3 -0.21 0.24 0.42 -0.04 3.65 4.06 3hmaA1 ARG 143 H -0.01 0.23 0.21 -0.55 8.46 8.35 3hmaA1 ARG 143 HA -0.03 0.10 0.24 -0.75 4.34 3.90 3hmaA1 ARG 143 HB2 -0.03 0.05 0.10 -0.04 1.90 1.98 3hmaA1 ARG 143 HB3 -0.03 0.24 0.23 -0.04 1.80 2.20 3hmaA1 ARG 143 HG2 -0.02 -0.13 0.12 -0.04 1.67 1.60 3hmaA1 ARG 143 HG3 -0.06 0.02 -0.11 -0.04 1.67 1.48 3hmaA1 ARG 143 HD2 -0.04 0.06 0.02 -0.04 3.22 3.22 3hmaA1 ARG 143 HD3 -0.03 0.08 0.07 -0.04 3.22 3.30 3hmaA1 LYS 144 H 0.01 0.01 -0.32 -0.55 8.42 7.56 3hmaA1 LYS 144 HA -0.03 0.25 0.79 -0.75 4.32 4.58 3hmaA1 LYS 144 HB2 -0.04 -0.02 -0.03 -0.04 1.87 1.74 3hmaA1 LYS 144 HB3 -0.17 0.05 0.08 -0.04 1.79 1.71 3hmaA1 LYS 144 HG2 -0.18 0.09 -0.09 -0.04 1.46 1.24 3hmaA1 LYS 144 HG3 -0.19 -0.10 -0.07 -0.04 1.46 1.06 3hmaA1 LYS 144 HD2 -0.42 0.01 -0.04 -0.04 1.69 1.20 3hmaA1 LYS 144 HD3 -1.21 -0.01 -0.04 -0.04 1.68 0.39 3hmaA1 LYS 144 HE2 -0.57 0.01 0.00 -0.04 2.99 2.39 3hmaA1 LYS 144 HE3 -0.28 0.04 -0.00 -0.04 2.99 2.70 3hmaA1 LEU 173 H 0.06 0.34 -0.22 -0.55 8.37 8.00 3hmaA1 LEU 173 HA 0.11 0.25 0.85 -0.75 4.35 4.80 3hmaA1 LEU 173 HB2 0.06 -0.02 -0.02 -0.04 1.64 1.62 3hmaA1 LEU 173 HB3 0.11 0.03 -0.04 -0.04 1.64 1.70 3hmaA1 LEU 173 HG -0.70 0.06 -0.10 -0.04 1.64 0.86 3hmaA1 LEU 173 HD13 -0.08 0.04 -0.06 -0.04 0.93 0.79 3hmaA1 LEU 173 HD23 0.15 -0.04 -0.36 -0.04 0.89 0.60 3hmaA1 LEU 174 H 0.05 0.36 -0.03 -0.55 8.37 8.20 3hmaA1 LEU 174 HA 0.10 0.06 0.36 -0.75 4.35 4.12 3hmaA1 LEU 174 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 3hmaA1 LEU 174 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.55 3hmaA1 LEU 174 HG -0.06 0.20 -0.28 -0.04 1.64 1.46 3hmaA1 LEU 174 HD13 -0.08 -0.01 -0.22 -0.04 0.93 0.59 3hmaA1 LEU 174 HD23 -0.23 0.02 -0.11 -0.04 0.89 0.53 3hmaA1 ASP 175 H 0.05 0.16 -0.18 -0.55 8.40 7.89 3hmaA1 ASP 175 HA 0.06 0.10 0.37 -0.75 4.63 4.40 3hmaA1 ASP 175 HB2 0.04 0.01 -0.03 -0.04 2.71 2.69 3hmaA1 ASP 175 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 3hmaA1 THR 176 H 0.13 0.18 -0.71 -0.55 8.28 7.34 3hmaA1 THR 176 HA 0.10 0.20 0.87 -0.75 4.39 4.80 3hmaA1 THR 176 HB 0.09 -0.07 0.16 -0.04 4.32 4.45 3hmaA1 THR 176 HG23 0.06 0.00 -0.14 -0.04 1.22 1.10 3hmaA1 TRP 177 H 0.31 0.45 -0.11 -0.55 7.97 8.07 3hmaA1 TRP 177 HA 0.11 0.04 0.39 -0.75 4.62 4.40 3hmaA1 TRP 177 HB2 0.02 0.04 0.17 -0.04 3.23 3.41 3hmaA1 TRP 177 HB3 0.03 -0.03 0.16 -0.04 3.23 3.34 3hmaA1 TRP 177 HD1 0.01 -0.02 -0.07 -0.04 7.22 7.11 3hmaA1 TRP 177 HE1 -0.02 0.15 0.03 -0.04 10.20 10.32 3hmaA1 TRP 177 HE3 -0.06 -0.03 -0.12 -0.04 7.59 7.34 3hmaA1 TRP 177 HZ2 0.05 0.38 -0.28 -0.04 7.44 7.55 3hmaA1 TRP 177 HZ3 -0.17 -0.07 -0.10 -0.04 7.13 6.75 3hmaA1 TRP 177 HH2 0.16 0.05 -0.29 -0.04 7.19 7.07 3hmaA1 ASP 178 H 0.18 0.17 -0.10 -0.55 8.40 8.11 3hmaA1 ASP 178 HA -0.14 0.10 0.40 -0.75 4.63 4.23 3hmaA1 ASP 178 HB2 0.05 -0.01 0.05 -0.04 2.71 2.77 3hmaA1 ASP 178 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 3hmaA1 SER 179 H 0.02 0.15 -0.35 -0.55 8.46 7.73 3hmaA1 SER 179 HA -0.04 0.06 0.43 -0.75 4.49 4.18 3hmaA1 SER 179 HB2 0.04 0.15 0.09 -0.04 3.95 4.19 3hmaA1 SER 179 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 3hmaA1 PHE 180 H 0.03 0.47 -0.12 -0.55 8.34 8.17 3hmaA1 PHE 180 HA -0.14 0.01 0.40 -0.75 4.62 4.13 3hmaA1 PHE 180 HB2 -0.09 -0.06 0.05 -0.04 3.15 3.01 3hmaA1 PHE 180 HB3 -0.45 0.21 0.21 -0.04 3.06 2.99 3hmaA1 PHE 180 HD2 -0.74 0.02 -0.08 -0.04 7.28 6.44 3hmaA1 PHE 180 HE2 -0.13 0.03 -0.10 -0.04 7.38 7.14 3hmaA1 PHE 180 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.09 3hmaA1 LYS 181 H -0.46 0.55 -0.07 -0.55 8.42 7.89 3hmaA1 LYS 181 HA -0.66 0.05 0.43 -0.75 4.32 3.39 3hmaA1 LYS 181 HB2 -0.37 0.05 0.15 -0.04 1.87 1.65 3hmaA1 LYS 181 HB3 -0.29 -0.02 0.01 -0.04 1.79 1.45 3hmaA1 LYS 181 HG2 -0.59 0.01 0.02 -0.04 1.46 0.86 3hmaA1 LYS 181 HG3 -1.40 0.01 0.00 -0.04 1.46 0.03 3hmaA1 LYS 181 HD2 0.08 0.06 0.03 -0.04 1.69 1.82 3hmaA1 LYS 181 HD3 -0.24 -0.11 -0.02 -0.04 1.68 1.27 3hmaA1 LYS 181 HE2 -0.10 -0.14 -0.05 -0.04 2.99 2.67 3hmaA1 LYS 181 HE3 -0.04 0.14 0.11 -0.04 2.99 3.15 3hmaA1 ALA 182 H -0.21 0.51 -0.15 -0.55 8.40 8.00 3hmaA1 ALA 182 HA -0.13 -0.01 0.37 -0.75 4.34 3.81 3hmaA1 ALA 182 HB3 -0.09 0.01 0.11 -0.04 1.41 1.41 3hmaA1 GLY 183 H -0.25 0.32 -0.70 -0.55 8.43 7.26 3hmaA1 GLY 183 HA2 -0.11 0.04 0.52 -0.51 4.01 3.95 3hmaA1 GLY 183 HA3 -0.15 -0.01 0.25 -0.51 4.01 3.59 3hmaA1 ILE 184 H -0.31 0.49 -0.23 -0.55 8.25 7.64 3hmaA1 ILE 184 HA -0.23 -0.03 0.41 -0.75 4.18 3.57 3hmaA1 ILE 184 HB -0.23 0.07 0.15 -0.04 1.89 1.85 3hmaA1 ILE 184 HG12 -0.49 -0.09 0.06 -0.04 1.49 0.93 3hmaA1 ILE 184 HG13 -0.62 0.12 0.19 -0.04 1.21 0.86 3hmaA1 ILE 184 HG23 -0.16 0.02 -0.14 -0.04 0.93 0.60 3hmaA1 ILE 184 HD13 -0.32 -0.02 0.00 -0.04 0.88 0.50 3hmaA1 GLY 185 H -0.13 0.17 -0.21 -0.55 8.43 7.71 3hmaA1 GLY 185 HA2 -0.07 0.01 0.13 -0.51 4.01 3.57 3hmaA1 GLY 185 HA3 -0.06 0.13 0.15 -0.51 4.01 3.72