============================================================================= 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 8 1.000 -20.121 -28.613 -44.707 -99.200 -91.000 TYR 19 0.840 -24.052 -29.346 -28.853 -99.200 -91.000 TYR 25 0.840 -6.342 -29.654 -27.751 -99.200 -91.000 HIS 29 0.900 -11.197 -40.278 -34.539 -99.200 -91.000 HIS 43 0.900 -15.975 -44.503 -43.757 -99.200 -91.000 TYR 46 0.840 -21.883 -44.931 -40.853 -99.200 -91.000 TRP 56 1.040 -15.499 -38.828 -39.604 -99.200 -91.000 TRP6 56 1.020 -16.831 -40.636 -38.875 -99.200 -91.000 HIS 57 0.900 -15.073 -31.547 -37.317 -99.200 -91.000 PHE 58 1.000 -11.753 -31.601 -43.340 -99.200 -91.000 TYR 66 0.840 -16.608 -37.396 -50.594 -99.200 -91.000 HIS 68 0.900 -17.723 -36.909 -43.868 -99.200 -91.000 TRP 76 1.040 -22.106 -35.886 -30.967 -99.200 -91.000 TRP6 76 1.020 -21.439 -34.601 -29.098 -99.200 -91.000 HIS 77 0.900 -13.990 -36.339 -33.293 -99.200 -91.000 PHE 102 1.000 -3.431 -46.642 -42.988 -99.200 -91.000 TRP 111 1.040 -2.041 -30.953 -48.988 -99.200 -91.000 TRP6 111 1.020 -4.359 -30.552 -49.236 -99.200 -91.000 HIS 120 0.900 -9.165 -23.758 -39.183 -99.200 -91.000 HIS 130 0.900 -11.166 -42.186 -30.363 -99.200 -91.000 TYR 132 0.840 -4.168 -35.763 -25.291 -99.200 -91.000 TRP 133 1.040 -9.036 -36.142 -27.762 -99.200 -91.000 TRP6 133 1.020 -8.415 -34.123 -26.706 -99.200 -91.000 TRP 146 1.040 1.001 -39.990 -32.477 -99.200 -91.000 TRP6 146 1.020 -0.858 -39.681 -33.909 -99.200 -91.000 PHE 149 1.000 -0.223 -39.276 -39.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmbA1 MET 1 HA -1.73 -0.09 0.21 -0.75 4.52 2.16 3hmbA1 MET 1 HB2 -0.07 -0.00 0.03 -0.04 2.15 2.07 3hmbA1 MET 1 HB3 -0.21 -0.04 0.06 -0.04 2.03 1.80 3hmbA1 MET 1 HG2 -0.22 -0.06 -0.38 -0.04 2.63 1.93 3hmbA1 MET 1 HG3 -0.21 0.07 -0.14 -0.04 2.56 2.24 3hmbA1 MET 1 HE3 0.15 0.00 -0.02 -0.04 2.10 2.19 3hmbA1 VAL 2 H -2.32 0.11 0.08 -0.55 8.24 5.56 3hmbA1 VAL 2 HA -0.36 0.17 0.77 -0.75 4.13 3.95 3hmbA1 VAL 2 HB -0.21 -0.02 -0.02 -0.04 2.12 1.82 3hmbA1 VAL 2 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.85 3hmbA1 VAL 2 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.46 3hmbA1 ASN 3 H -0.12 0.16 0.20 -0.55 8.53 8.23 3hmbA1 ASN 3 HA -0.05 0.13 0.59 -0.75 4.76 4.67 3hmbA1 ASN 3 HB2 -0.06 0.06 0.12 -0.04 2.88 2.96 3hmbA1 ASN 3 HB3 -0.04 -0.07 0.19 -0.04 2.79 2.83 3hmbA1 ASN 3 HD21 -0.05 0.02 -0.08 -0.04 7.03 6.88 3hmbA1 ASN 3 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 3hmbA1 ILE 4 H 0.02 0.22 0.18 -0.55 8.25 8.11 3hmbA1 ILE 4 HA 0.03 0.25 1.06 -0.75 4.18 4.76 3hmbA1 ILE 4 HB 0.11 -0.00 0.15 -0.04 1.89 2.10 3hmbA1 ILE 4 HG12 0.16 -0.05 -0.18 -0.04 1.49 1.38 3hmbA1 ILE 4 HG13 0.19 0.11 -0.25 -0.04 1.21 1.22 3hmbA1 ILE 4 HG23 0.22 -0.02 -0.29 -0.04 0.93 0.79 3hmbA1 ILE 4 HD13 0.18 0.00 -0.06 -0.04 0.88 0.96 3hmbA1 ILE 5 H -0.26 0.72 0.37 -0.55 8.25 8.53 3hmbA1 ILE 5 HA -0.18 0.12 0.77 -0.75 4.18 4.13 3hmbA1 ILE 5 HB -1.46 -0.06 0.11 -0.04 1.89 0.45 3hmbA1 ILE 5 HG12 -0.21 -0.02 -0.04 -0.04 1.49 1.18 3hmbA1 ILE 5 HG13 -0.18 0.05 -0.10 -0.04 1.21 0.94 3hmbA1 ILE 5 HG23 -0.26 0.00 -0.19 -0.04 0.93 0.44 3hmbA1 ILE 5 HD13 -0.18 -0.03 -0.11 -0.04 0.88 0.52 3hmbA1 GLN 6 H -0.13 0.17 0.20 -0.55 8.47 8.17 3hmbA1 GLN 6 HA -0.05 0.11 0.95 -0.75 4.36 4.62 3hmbA1 GLN 6 HB2 -0.23 -0.01 0.17 -0.04 2.15 2.04 3hmbA1 GLN 6 HB3 -0.55 0.01 0.01 -0.04 2.02 1.44 3hmbA1 GLN 6 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 3hmbA1 GLN 6 HG3 -0.04 0.04 -0.09 -0.04 2.39 2.25 3hmbA1 GLN 6 HE21 0.07 -0.00 -0.03 -0.04 6.97 6.96 3hmbA1 GLN 6 HE22 0.19 0.01 -0.07 -0.04 7.69 7.78 3hmbA1 LYS 7 H 0.10 0.75 0.14 -0.55 8.42 8.85 3hmbA1 LYS 7 HA 0.03 0.09 0.61 -0.75 4.32 4.30 3hmbA1 LYS 7 HB2 0.32 -0.06 -0.00 -0.04 1.87 2.09 3hmbA1 LYS 7 HB3 0.17 0.05 0.05 -0.04 1.79 2.02 3hmbA1 LYS 7 HG2 0.18 -0.05 -0.48 -0.04 1.46 1.07 3hmbA1 LYS 7 HG3 0.33 -0.10 -0.11 -0.04 1.46 1.54 3hmbA1 LYS 7 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 3hmbA1 LYS 7 HD3 0.04 0.11 0.19 -0.04 1.68 1.98 3hmbA1 LYS 7 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3hmbA1 LYS 7 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 3hmbA1 PHE 8 H 0.00 0.02 -0.07 -0.55 8.34 7.74 3hmbA1 PHE 8 HA -0.04 0.15 0.35 -0.75 4.62 4.33 3hmbA1 PHE 8 HB2 -0.03 -0.09 0.00 -0.04 3.15 3.00 3hmbA1 PHE 8 HB3 -0.05 0.18 -0.06 -0.04 3.06 3.09 3hmbA1 PHE 8 HD2 -0.05 0.06 -0.25 -0.04 7.28 7.00 3hmbA1 PHE 8 HE2 -0.06 -0.02 -0.18 -0.04 7.38 7.08 3hmbA1 PHE 8 HZ -0.03 -0.03 -0.13 -0.04 7.32 7.09 3hmbA1 ILE 9 H -0.01 0.58 0.34 -0.55 8.25 8.61 3hmbA1 ILE 9 HA -0.03 0.05 0.46 -0.75 4.18 3.91 3hmbA1 ILE 9 HB -0.13 -0.05 0.08 -0.04 1.89 1.75 3hmbA1 ILE 9 HG12 -0.16 0.01 -0.08 -0.04 1.49 1.22 3hmbA1 ILE 9 HG13 -0.10 0.08 0.19 -0.04 1.21 1.34 3hmbA1 ILE 9 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.71 3hmbA1 ILE 9 HD13 -0.29 -0.03 -0.01 -0.04 0.88 0.50 3hmbA1 PRO 10 HA 0.02 0.00 0.42 -0.51 4.44 4.37 3hmbA1 PRO 10 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.30 3hmbA1 PRO 10 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 3hmbA1 PRO 10 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.95 3hmbA1 PRO 10 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 3hmbA1 PRO 10 HD2 -0.05 0.10 0.22 -0.04 3.68 3.92 3hmbA1 PRO 10 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 3hmbA1 VAL 11 H 0.00 0.06 0.16 -0.55 8.24 7.91 3hmbA1 VAL 11 HA -0.04 0.12 0.50 -0.75 4.13 3.95 3hmbA1 VAL 11 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 3hmbA1 VAL 11 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3hmbA1 VAL 11 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3hmbA1 GLY 12 H -0.04 0.31 0.12 -0.55 8.43 8.28 3hmbA1 GLY 12 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 3hmbA1 GLY 12 HA3 -0.02 0.16 0.90 -0.51 4.01 4.54 3hmbA1 ALA 13 H -0.04 0.38 -0.34 -0.55 8.40 7.85 3hmbA1 ALA 13 HA -0.04 -0.00 0.37 -0.75 4.34 3.92 3hmbA1 ALA 13 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 3hmbA1 ASN 14 H -0.03 0.17 0.18 -0.55 8.53 8.30 3hmbA1 ASN 14 HA 0.00 0.08 0.38 -0.75 4.76 4.46 3hmbA1 ASN 14 HB2 -0.02 0.14 0.13 -0.04 2.88 3.09 3hmbA1 ASN 14 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 3hmbA1 ASN 14 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.95 3hmbA1 ASN 14 HD22 -0.02 0.05 0.04 -0.04 7.74 7.77 3hmbA1 ASN 15 H -0.04 0.13 -0.26 -0.55 8.53 7.81 3hmbA1 ASN 15 HA 0.17 0.14 0.54 -0.75 4.76 4.86 3hmbA1 ASN 15 HB2 -0.01 -0.03 -0.27 -0.04 2.88 2.52 3hmbA1 ASN 15 HB3 -0.01 0.02 -0.29 -0.04 2.79 2.47 3hmbA1 ASN 15 HD21 -0.25 0.35 0.12 -0.04 7.03 7.21 3hmbA1 ASN 15 HD22 -0.24 0.24 0.09 -0.04 7.74 7.78 3hmbA1 ARG 16 H -0.05 0.53 -0.79 -0.55 8.46 7.59 3hmbA1 ARG 16 HA -0.22 0.19 0.85 -0.75 4.34 4.40 3hmbA1 ARG 16 HB2 -0.15 0.01 -0.13 -0.04 1.90 1.59 3hmbA1 ARG 16 HB3 -0.10 0.01 0.08 -0.04 1.80 1.75 3hmbA1 ARG 16 HG2 -0.15 -0.10 -0.15 -0.04 1.67 1.23 3hmbA1 ARG 16 HG3 -0.22 0.01 -0.03 -0.04 1.67 1.39 3hmbA1 ARG 16 HD2 -0.16 0.08 -0.05 -0.04 3.22 3.04 3hmbA1 ARG 16 HD3 -0.09 0.02 -0.31 -0.04 3.22 2.79 3hmbA1 PRO 17 HA -0.28 0.10 0.36 -0.51 4.44 4.11 3hmbA1 PRO 17 HB2 -0.99 -0.15 0.03 -0.04 2.28 1.12 3hmbA1 PRO 17 HB3 -1.25 0.01 0.02 -0.04 2.02 0.76 3hmbA1 PRO 17 HG2 -1.54 -0.00 -0.15 -0.04 2.03 0.29 3hmbA1 PRO 17 HG3 0.29 0.08 -0.06 -0.04 2.03 2.31 3hmbA1 PRO 17 HD2 -0.53 0.20 0.04 -0.04 3.68 3.35 3hmbA1 PRO 17 HD3 -0.32 0.29 -0.46 -0.04 3.65 3.13 3hmbA1 GLY 18 H -0.35 0.19 -0.16 -0.55 8.43 7.57 3hmbA1 GLY 18 HA2 -0.14 0.00 0.22 -0.51 4.01 3.58 3hmbA1 GLY 18 HA3 -0.10 0.15 0.57 -0.51 4.01 4.12 3hmbA1 TYR 19 H -0.41 -0.02 -0.30 -0.55 8.29 7.01 3hmbA1 TYR 19 HA -0.04 0.01 0.37 -0.75 4.56 4.15 3hmbA1 TYR 19 HB2 -0.13 -0.03 0.02 -0.04 3.06 2.87 3hmbA1 TYR 19 HB3 -0.04 0.08 0.01 -0.04 2.98 2.98 3hmbA1 TYR 19 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.99 3hmbA1 TYR 19 HE2 0.32 0.00 -0.04 -0.04 6.85 7.09 3hmbA1 ALA 20 H 0.07 0.01 0.20 -0.55 8.40 8.13 3hmbA1 ALA 20 HA 0.00 0.28 0.51 -0.75 4.34 4.37 3hmbA1 ALA 20 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 3hmbA1 MET 21 H -0.02 0.52 0.15 -0.55 8.47 8.58 3hmbA1 MET 21 HA -0.01 0.12 0.66 -0.75 4.52 4.54 3hmbA1 MET 21 HB2 -0.03 0.02 -0.57 -0.04 2.15 1.53 3hmbA1 MET 21 HB3 -0.04 -0.03 -0.56 -0.04 2.03 1.36 3hmbA1 MET 21 HG2 -0.04 -0.06 -0.45 -0.04 2.63 2.04 3hmbA1 MET 21 HG3 -0.02 0.32 -0.16 -0.04 2.56 2.65 3hmbA1 MET 21 HE3 -0.21 -0.00 -0.23 -0.04 2.10 1.61 3hmbA1 LYS 22 H -0.01 0.23 -0.04 -0.55 8.42 8.04 3hmbA1 LYS 22 HA -0.03 0.19 0.77 -0.75 4.32 4.50 3hmbA1 LYS 22 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 3hmbA1 LYS 22 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 3hmbA1 LYS 22 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 3hmbA1 LYS 22 HG3 -0.00 -0.05 -0.27 -0.04 1.46 1.10 3hmbA1 LYS 22 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 3hmbA1 LYS 22 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3hmbA1 LYS 22 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 3hmbA1 LYS 22 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3hmbA1 PRO 23 HA -0.00 -0.02 0.21 -0.51 4.44 4.11 3hmbA1 PRO 23 HB2 -0.10 0.04 -0.08 -0.04 2.28 2.10 3hmbA1 PRO 23 HB3 -0.15 -0.03 -0.10 -0.04 2.02 1.70 3hmbA1 PRO 23 HG2 -0.19 0.04 0.06 -0.04 2.03 1.90 3hmbA1 PRO 23 HG3 -0.40 0.04 0.04 -0.04 2.03 1.67 3hmbA1 PRO 23 HD2 -0.09 0.08 0.15 -0.04 3.68 3.78 3hmbA1 PRO 23 HD3 -0.13 0.26 -0.12 -0.04 3.65 3.63 3hmbA1 LYS 24 H 0.07 0.51 0.45 -0.55 8.42 8.90 3hmbA1 LYS 24 HA -0.08 0.25 0.95 -0.75 4.32 4.68 3hmbA1 LYS 24 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.93 3hmbA1 LYS 24 HB3 -0.34 -0.10 0.13 -0.04 1.79 1.44 3hmbA1 LYS 24 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.39 3hmbA1 LYS 24 HG3 -0.02 0.22 -0.25 -0.04 1.46 1.38 3hmbA1 LYS 24 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3hmbA1 LYS 24 HD3 0.06 -0.00 0.04 -0.04 1.68 1.74 3hmbA1 LYS 24 HE2 -0.10 0.00 0.03 -0.04 2.99 2.88 3hmbA1 LYS 24 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3hmbA1 TYR 25 H 0.19 0.23 0.46 -0.55 8.29 8.62 3hmbA1 TYR 25 HA 0.14 0.28 0.96 -0.75 4.56 5.20 3hmbA1 TYR 25 HB2 0.29 -0.03 -0.04 -0.04 3.06 3.24 3hmbA1 TYR 25 HB3 0.42 0.00 0.07 -0.04 2.98 3.43 3hmbA1 TYR 25 HD2 0.17 0.11 -0.00 -0.04 7.15 7.39 3hmbA1 TYR 25 HE2 0.16 -0.02 -0.04 -0.04 6.85 6.92 3hmbA1 ILE 26 H 0.35 0.64 0.33 -0.55 8.25 9.02 3hmbA1 ILE 26 HA 0.21 0.06 0.92 -0.75 4.18 4.62 3hmbA1 ILE 26 HB 0.17 -0.03 0.12 -0.04 1.89 2.11 3hmbA1 ILE 26 HG12 0.10 0.03 -0.08 -0.04 1.49 1.50 3hmbA1 ILE 26 HG13 0.11 0.00 -0.55 -0.04 1.21 0.73 3hmbA1 ILE 26 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.91 3hmbA1 ILE 26 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.73 3hmbA1 THR 27 H 0.29 0.50 0.08 -0.55 8.28 8.60 3hmbA1 THR 27 HA 0.29 0.38 0.97 -0.75 4.39 5.28 3hmbA1 THR 27 HB 0.40 -0.08 -0.04 -0.04 4.32 4.56 3hmbA1 THR 27 HG23 0.07 -0.00 -0.36 -0.04 1.22 0.88 3hmbA1 VAL 28 H 0.17 0.55 0.34 -0.55 8.24 8.76 3hmbA1 VAL 28 HA 0.17 0.17 0.84 -0.75 4.13 4.56 3hmbA1 VAL 28 HB 0.48 -0.03 0.10 -0.04 2.12 2.63 3hmbA1 VAL 28 HG13 0.11 -0.03 -0.13 -0.04 0.97 0.88 3hmbA1 VAL 28 HG23 0.46 0.04 -0.14 -0.04 0.95 1.27 3hmbA1 HIS 29 H 0.14 0.56 0.39 -0.55 8.41 8.96 3hmbA1 HIS 29 HA 0.05 0.07 0.87 -0.75 4.63 4.86 3hmbA1 HIS 29 HB2 -0.21 0.07 0.03 -0.04 3.26 3.12 3hmbA1 HIS 29 HB3 -0.15 -0.06 -0.03 -0.04 3.20 2.91 3hmbA1 HIS 29 HD2 -0.06 0.07 -0.19 -0.04 6.97 6.74 3hmbA1 HIS 29 HE1 -0.61 0.24 -0.22 -0.04 7.75 7.11 3hmbA1 ASN 30 H 0.10 0.29 0.15 -0.55 8.53 8.53 3hmbA1 ASN 30 HA 0.07 0.26 0.96 -0.75 4.76 5.30 3hmbA1 ASN 30 HB2 0.03 -0.17 0.23 -0.04 2.88 2.93 3hmbA1 ASN 30 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 3hmbA1 ASN 30 HD21 0.16 0.16 -0.19 -0.04 7.03 7.12 3hmbA1 ASN 30 HD22 0.01 -0.33 -0.13 -0.04 7.74 7.24 3hmbA1 THR 31 H -0.05 0.41 0.08 -0.55 8.28 8.18 3hmbA1 THR 31 HA -0.15 0.12 0.27 -0.75 4.39 3.87 3hmbA1 THR 31 HB 0.04 0.08 0.05 -0.04 4.32 4.45 3hmbA1 THR 31 HG23 -0.37 0.04 -0.15 -0.04 1.22 0.70 3hmbA1 ALA 32 H -0.01 0.01 -0.41 -0.55 8.40 7.44 3hmbA1 ALA 32 HA -0.03 -0.03 0.23 -0.75 4.34 3.75 3hmbA1 ALA 32 HB3 -0.01 0.08 0.13 -0.04 1.41 1.57 3hmbA1 ASN 33 H 0.03 -0.03 -0.40 -0.55 8.53 7.57 3hmbA1 ASN 33 HA 0.01 0.20 0.84 -0.75 4.76 5.05 3hmbA1 ASN 33 HB2 0.06 0.16 -0.09 -0.04 2.88 2.98 3hmbA1 ASN 33 HB3 0.11 -0.08 0.10 -0.04 2.79 2.89 3hmbA1 ASN 33 HD21 -0.08 0.02 -0.04 -0.04 7.03 6.89 3hmbA1 ASN 33 HD22 -0.05 0.06 -0.04 -0.04 7.74 7.66 3hmbA1 THR 34 H -0.00 0.25 0.06 -0.55 8.28 8.04 3hmbA1 THR 34 HA 0.02 0.52 0.67 -0.75 4.39 4.84 3hmbA1 THR 34 HB -0.00 -0.02 0.20 -0.04 4.32 4.45 3hmbA1 THR 34 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.13 3hmbA1 ALA 35 H 0.01 0.05 -0.24 -0.55 8.40 7.67 3hmbA1 ALA 35 HA 0.00 0.09 0.42 -0.75 4.34 4.11 3hmbA1 ALA 35 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 3hmbA1 VAL 36 H 0.01 0.18 0.18 -0.55 8.24 8.06 3hmbA1 VAL 36 HA 0.02 -0.09 0.49 -0.75 4.13 3.79 3hmbA1 VAL 36 HB 0.01 0.05 0.14 -0.04 2.12 2.28 3hmbA1 VAL 36 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 3hmbA1 VAL 36 HG23 0.01 0.01 0.06 -0.04 0.95 1.00 3hmbA1 GLY 37 H 0.03 0.07 0.13 -0.55 8.43 8.11 3hmbA1 GLY 37 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 3hmbA1 GLY 37 HA3 0.01 0.24 0.60 -0.51 4.01 4.35 3hmbA1 ALA 38 H 0.03 0.36 -0.39 -0.55 8.40 7.86 3hmbA1 ALA 38 HA -0.03 0.14 0.45 -0.75 4.34 4.14 3hmbA1 ALA 38 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 3hmbA1 ASP 39 H 0.06 0.52 -0.25 -0.55 8.40 8.18 3hmbA1 ASP 39 HA 0.16 0.17 0.70 -0.75 4.63 4.90 3hmbA1 ASP 39 HB2 0.10 -0.22 0.19 -0.04 2.71 2.74 3hmbA1 ASP 39 HB3 0.08 0.03 -0.04 -0.04 2.70 2.74 3hmbA1 ALA 40 H 0.14 0.12 0.07 -0.55 8.40 8.18 3hmbA1 ALA 40 HA 0.25 0.14 0.36 -0.75 4.34 4.34 3hmbA1 ALA 40 HB3 0.30 0.02 -0.03 -0.04 1.41 1.66 3hmbA1 ALA 41 H -0.11 0.07 -0.04 -0.55 8.40 7.77 3hmbA1 ALA 41 HA -1.16 0.16 0.31 -0.75 4.34 2.89 3hmbA1 ALA 41 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 3hmbA1 ALA 42 H -0.02 -0.06 -0.52 -0.55 8.40 7.24 3hmbA1 ALA 42 HA -0.04 0.10 0.38 -0.75 4.34 4.02 3hmbA1 ALA 42 HB3 -0.05 0.08 0.08 -0.04 1.41 1.48 3hmbA1 HIS 43 H 0.17 0.39 -0.25 -0.55 8.41 8.17 3hmbA1 HIS 43 HA 0.15 0.04 0.47 -0.75 4.63 4.53 3hmbA1 HIS 43 HB2 0.23 0.07 0.11 -0.04 3.26 3.62 3hmbA1 HIS 43 HB3 0.28 0.01 -0.05 -0.04 3.20 3.40 3hmbA1 HIS 43 HD2 0.45 0.04 -0.05 -0.04 6.97 7.37 3hmbA1 HIS 43 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 3hmbA1 ALA 44 H 0.02 0.35 -0.31 -0.55 8.40 7.92 3hmbA1 ALA 44 HA 0.05 0.09 0.33 -0.75 4.34 4.06 3hmbA1 ALA 44 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 3hmbA1 ARG 45 H -0.02 0.37 -0.19 -0.55 8.46 8.06 3hmbA1 ARG 45 HA -0.01 0.09 0.43 -0.75 4.34 4.11 3hmbA1 ARG 45 HB2 -0.00 0.05 0.16 -0.04 1.90 2.07 3hmbA1 ARG 45 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 3hmbA1 ARG 45 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 3hmbA1 ARG 45 HG3 -0.02 0.07 0.02 -0.04 1.67 1.71 3hmbA1 ARG 45 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3hmbA1 ARG 45 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3hmbA1 TYR 46 H 0.08 0.54 -0.07 -0.55 8.29 8.29 3hmbA1 TYR 46 HA -0.06 -0.03 0.33 -0.75 4.56 4.05 3hmbA1 TYR 46 HB2 -0.12 -0.03 0.10 -0.04 3.06 2.97 3hmbA1 TYR 46 HB3 -0.11 0.06 0.17 -0.04 2.98 3.06 3hmbA1 TYR 46 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 3hmbA1 TYR 46 HE2 0.13 -0.02 -0.04 -0.04 6.85 6.87 3hmbA1 LEU 47 H -0.14 0.50 -0.37 -0.55 8.37 7.80 3hmbA1 LEU 47 HA -0.54 0.02 0.49 -0.75 4.35 3.57 3hmbA1 LEU 47 HB2 -0.40 0.12 0.09 -0.04 1.64 1.42 3hmbA1 LEU 47 HB3 -0.45 0.01 0.08 -0.04 1.64 1.23 3hmbA1 LEU 47 HG -0.48 0.09 0.02 -0.04 1.64 1.24 3hmbA1 LEU 47 HD13 -1.76 -0.04 -0.06 -0.04 0.93 -0.97 3hmbA1 LEU 47 HD23 -0.89 -0.02 -0.04 -0.04 0.89 -0.09 3hmbA1 LYS 48 H -0.13 0.42 -0.32 -0.55 8.42 7.84 3hmbA1 LYS 48 HA -0.11 0.11 0.68 -0.75 4.32 4.25 3hmbA1 LYS 48 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 3hmbA1 LYS 48 HB3 -0.04 -0.09 0.17 -0.04 1.79 1.79 3hmbA1 LYS 48 HG2 -0.04 -0.03 -0.07 -0.04 1.46 1.27 3hmbA1 LYS 48 HG3 -0.01 0.30 0.05 -0.04 1.46 1.75 3hmbA1 LYS 48 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 3hmbA1 LYS 48 HD3 0.05 0.16 -0.22 -0.04 1.68 1.62 3hmbA1 LYS 48 HE2 0.05 -0.05 -0.10 -0.04 2.99 2.85 3hmbA1 LYS 48 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3hmbA1 ASN 49 H -0.21 0.34 -0.47 -0.55 8.53 7.64 3hmbA1 ASN 49 HA -0.07 0.04 0.48 -0.75 4.76 4.46 3hmbA1 ASN 49 HB2 -0.26 0.31 0.23 -0.04 2.88 3.11 3hmbA1 ASN 49 HB3 -0.10 -0.22 0.00 -0.04 2.79 2.44 3hmbA1 ASN 49 HD21 0.06 -0.08 -0.02 -0.04 7.03 6.96 3hmbA1 ASN 49 HD22 0.04 -0.02 0.05 -0.04 7.74 7.77 3hmbA1 PRO 50 HA -0.06 0.09 0.38 -0.51 4.44 4.34 3hmbA1 PRO 50 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.23 3hmbA1 PRO 50 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 3hmbA1 PRO 50 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.06 3hmbA1 PRO 50 HG3 -0.03 0.11 0.14 -0.04 2.03 2.20 3hmbA1 PRO 50 HD2 -0.04 0.00 0.22 -0.04 3.68 3.82 3hmbA1 PRO 50 HD3 -0.04 0.27 0.35 -0.04 3.65 4.18 3hmbA1 ASP 51 H -0.06 0.01 -0.44 -0.55 8.40 7.37 3hmbA1 ASP 51 HA -0.04 0.25 0.89 -0.75 4.63 4.98 3hmbA1 ASP 51 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 3hmbA1 ASP 51 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 3hmbA1 THR 52 H -0.14 0.63 -0.13 -0.55 8.28 8.09 3hmbA1 THR 52 HA -0.11 -0.05 0.56 -0.75 4.39 4.03 3hmbA1 THR 52 HB -0.29 0.21 0.13 -0.04 4.32 4.33 3hmbA1 THR 52 HG23 -0.33 -0.03 -0.01 -0.04 1.22 0.81 3hmbA1 THR 53 H -0.00 -0.04 0.22 -0.55 8.28 7.91 3hmbA1 THR 53 HA 0.00 0.28 0.98 -0.75 4.39 4.89 3hmbA1 THR 53 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 3hmbA1 THR 53 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 3hmbA1 THR 54 H 0.09 -0.06 0.15 -0.55 8.28 7.91 3hmbA1 THR 54 HA 0.26 0.19 0.92 -0.75 4.39 5.02 3hmbA1 THR 54 HB 0.42 0.14 0.23 -0.04 4.32 5.07 3hmbA1 THR 54 HG23 0.19 -0.03 -0.02 -0.04 1.22 1.32 3hmbA1 SER 55 H 0.32 0.65 0.36 -0.55 8.46 9.24 3hmbA1 SER 55 HA -0.62 0.02 0.43 -0.75 4.49 3.56 3hmbA1 SER 55 HB2 -0.34 0.01 0.10 -0.04 3.95 3.68 3hmbA1 SER 55 HB3 -0.21 0.24 0.03 -0.04 3.93 3.95 3hmbA1 TRP 56 H -0.90 0.31 0.13 -0.55 7.97 6.96 3hmbA1 TRP 56 HA -0.35 0.11 0.57 -0.75 4.62 4.20 3hmbA1 TRP 56 HB2 -0.15 0.02 -0.05 -0.04 3.23 3.00 3hmbA1 TRP 56 HB3 -0.27 0.03 -0.17 -0.04 3.23 2.77 3hmbA1 TRP 56 HD1 0.17 0.17 -0.35 -0.04 7.22 7.18 3hmbA1 TRP 56 HE1 0.10 -0.07 -0.21 -0.04 10.20 9.97 3hmbA1 TRP 56 HE3 -0.04 0.08 -0.45 -0.04 7.59 7.13 3hmbA1 TRP 56 HZ2 0.11 -0.05 -0.10 -0.04 7.44 7.35 3hmbA1 TRP 56 HZ3 0.07 -0.00 -0.15 -0.04 7.13 7.01 3hmbA1 TRP 56 HH2 0.25 0.00 -0.10 -0.04 7.19 7.31 3hmbA1 HIS 57 H 0.15 0.17 0.25 -0.55 8.41 8.44 3hmbA1 HIS 57 HA -0.24 0.05 0.69 -0.75 4.63 4.38 3hmbA1 HIS 57 HB2 -0.09 0.05 0.14 -0.04 3.26 3.33 3hmbA1 HIS 57 HB3 -0.54 0.07 0.04 -0.04 3.20 2.73 3hmbA1 HIS 57 HD2 -0.26 0.15 -0.29 -0.04 6.97 6.54 3hmbA1 HIS 57 HE1 0.00 0.09 0.11 -0.04 7.75 7.91 3hmbA1 PHE 58 H 0.48 0.58 0.32 -0.55 8.34 9.18 3hmbA1 PHE 58 HA 0.13 0.46 1.23 -0.75 4.62 5.69 3hmbA1 PHE 58 HB2 0.20 -0.04 0.04 -0.04 3.15 3.31 3hmbA1 PHE 58 HB3 0.18 -0.03 -0.06 -0.04 3.06 3.12 3hmbA1 PHE 58 HD2 0.12 0.00 -0.22 -0.04 7.28 7.14 3hmbA1 PHE 58 HE2 0.07 0.01 -0.12 -0.04 7.38 7.29 3hmbA1 PHE 58 HZ 0.09 0.01 -0.08 -0.04 7.32 7.30 3hmbA1 THR 59 H 0.43 0.55 0.36 -0.55 8.28 9.07 3hmbA1 THR 59 HA 0.37 0.17 1.00 -0.75 4.39 5.17 3hmbA1 THR 59 HB 0.56 -0.03 0.14 -0.04 4.32 4.95 3hmbA1 THR 59 HG23 0.21 -0.03 -0.13 -0.04 1.22 1.22 3hmbA1 VAL 60 H 0.17 0.87 0.46 -0.55 8.24 9.19 3hmbA1 VAL 60 HA 0.19 0.27 1.22 -0.75 4.13 5.06 3hmbA1 VAL 60 HB 0.10 -0.07 0.10 -0.04 2.12 2.21 3hmbA1 VAL 60 HG13 0.09 0.02 -0.07 -0.04 0.97 0.97 3hmbA1 VAL 60 HG23 0.15 0.01 -0.21 -0.04 0.95 0.85 3hmbA1 ASP 61 H 0.13 0.58 0.37 -0.55 8.40 8.93 3hmbA1 ASP 61 HA 0.09 0.17 0.80 -0.75 4.63 4.93 3hmbA1 ASP 61 HB2 0.10 -0.07 0.25 -0.04 2.71 2.94 3hmbA1 ASP 61 HB3 0.13 -0.00 0.08 -0.04 2.70 2.86 3hmbA1 ASP 62 H 0.06 0.07 0.16 -0.55 8.40 8.15 3hmbA1 ASP 62 HA 0.02 0.20 0.17 -0.75 4.63 4.27 3hmbA1 ASP 62 HB2 0.02 0.10 0.13 -0.04 2.71 2.93 3hmbA1 ASP 62 HB3 0.04 0.11 0.21 -0.04 2.70 3.02 3hmbA1 LYS 63 H 0.06 -0.17 -0.26 -0.55 8.42 7.50 3hmbA1 LYS 63 HA 0.02 0.31 0.94 -0.75 4.32 4.83 3hmbA1 LYS 63 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 3hmbA1 LYS 63 HB3 0.07 -0.15 0.09 -0.04 1.79 1.76 3hmbA1 LYS 63 HG2 0.06 0.02 -0.31 -0.04 1.46 1.18 3hmbA1 LYS 63 HG3 0.03 0.08 0.04 -0.04 1.46 1.56 3hmbA1 LYS 63 HD2 0.04 0.06 -0.02 -0.04 1.69 1.72 3hmbA1 LYS 63 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3hmbA1 LYS 63 HE2 0.08 -0.10 -0.01 -0.04 2.99 2.91 3hmbA1 LYS 63 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.99 3hmbA1 GLU 64 H 0.10 -0.06 0.09 -0.55 8.60 8.19 3hmbA1 GLU 64 HA 0.03 0.19 0.57 -0.75 4.29 4.33 3hmbA1 GLU 64 HB2 0.03 0.21 0.27 -0.04 2.09 2.56 3hmbA1 GLU 64 HB3 0.05 0.09 -0.28 -0.04 1.99 1.81 3hmbA1 GLU 64 HG2 0.23 -0.22 -0.17 -0.04 2.34 2.14 3hmbA1 GLU 64 HG3 0.18 0.09 -0.15 -0.04 2.34 2.42 3hmbA1 ILE 65 H 0.06 0.69 0.37 -0.55 8.25 8.82 3hmbA1 ILE 65 HA 0.24 0.23 1.27 -0.75 4.18 5.16 3hmbA1 ILE 65 HB 0.13 0.03 -0.01 -0.04 1.89 1.99 3hmbA1 ILE 65 HG12 0.15 -0.01 -0.13 -0.04 1.49 1.45 3hmbA1 ILE 65 HG13 0.11 -0.16 -0.54 -0.04 1.21 0.58 3hmbA1 ILE 65 HG23 0.19 0.02 -0.19 -0.04 0.93 0.91 3hmbA1 ILE 65 HD13 0.21 0.03 -0.16 -0.04 0.88 0.92 3hmbA1 TYR 66 H 0.38 0.52 0.38 -0.55 8.29 9.01 3hmbA1 TYR 66 HA 0.08 0.39 1.21 -0.75 4.56 5.50 3hmbA1 TYR 66 HB2 0.18 -0.12 0.04 -0.04 3.06 3.12 3hmbA1 TYR 66 HB3 -0.05 0.11 -0.16 -0.04 2.98 2.84 3hmbA1 TYR 66 HD2 0.10 0.00 -0.26 -0.04 7.15 6.95 3hmbA1 TYR 66 HE2 0.07 0.00 -0.12 -0.04 6.85 6.76 3hmbA1 GLN 67 H 0.02 0.63 0.28 -0.55 8.47 8.86 3hmbA1 GLN 67 HA -0.26 0.43 1.10 -0.75 4.36 4.88 3hmbA1 GLN 67 HB2 0.26 -0.04 -0.06 -0.04 2.15 2.27 3hmbA1 GLN 67 HB3 0.16 -0.12 0.08 -0.04 2.02 2.11 3hmbA1 GLN 67 HG2 0.10 -0.07 -0.23 -0.04 2.40 2.16 3hmbA1 GLN 67 HG3 -0.76 0.13 0.06 -0.04 2.39 1.78 3hmbA1 GLN 67 HE21 0.18 -0.11 -0.00 -0.04 6.97 7.00 3hmbA1 GLN 67 HE22 -0.13 0.47 0.05 -0.04 7.69 8.05 3hmbA1 HIS 68 H -0.37 0.59 0.28 -0.55 8.41 8.36 3hmbA1 HIS 68 HA 0.08 0.28 0.67 -0.75 4.63 4.91 3hmbA1 HIS 68 HB2 -0.37 0.28 0.09 -0.04 3.26 3.21 3hmbA1 HIS 68 HB3 -0.24 0.01 0.11 -0.04 3.20 3.04 3hmbA1 HIS 68 HD2 -0.29 0.01 -0.51 -0.04 6.97 6.14 3hmbA1 HIS 68 HE1 0.14 -0.09 -0.22 -0.04 7.75 7.53 3hmbA1 LEU 69 H -0.32 0.19 0.13 -0.55 8.37 7.82 3hmbA1 LEU 69 HA -0.72 0.18 0.82 -0.75 4.35 3.88 3hmbA1 LEU 69 HB2 -0.49 -0.08 -0.24 -0.04 1.64 0.79 3hmbA1 LEU 69 HB3 -0.37 0.15 -0.22 -0.04 1.64 1.15 3hmbA1 LEU 69 HG -0.36 0.04 -0.09 -0.04 1.64 1.18 3hmbA1 LEU 69 HD13 -0.31 0.01 0.00 -0.04 0.93 0.59 3hmbA1 LEU 69 HD23 -0.52 0.00 -0.29 -0.04 0.89 0.04 3hmbA1 PRO 70 HA -0.23 0.04 0.46 -0.51 4.44 4.20 3hmbA1 PRO 70 HB2 -0.09 -0.05 0.01 -0.04 2.28 2.11 3hmbA1 PRO 70 HB3 -0.14 0.05 0.08 -0.04 2.02 1.97 3hmbA1 PRO 70 HG2 -0.22 0.00 0.00 -0.04 2.03 1.77 3hmbA1 PRO 70 HG3 -0.21 0.09 0.02 -0.04 2.03 1.88 3hmbA1 PRO 70 HD2 -0.52 0.16 0.20 -0.04 3.68 3.48 3hmbA1 PRO 70 HD3 -1.16 0.13 0.11 -0.04 3.65 2.68 3hmbA1 LEU 71 H -0.01 0.12 0.14 -0.55 8.37 8.07 3hmbA1 LEU 71 HA -0.16 0.19 0.47 -0.75 4.35 4.09 3hmbA1 LEU 71 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 3hmbA1 LEU 71 HB3 -0.24 0.06 0.15 -0.04 1.64 1.56 3hmbA1 LEU 71 HG 0.07 -0.06 0.07 -0.04 1.64 1.67 3hmbA1 LEU 71 HD13 0.28 0.01 -0.01 -0.04 0.93 1.16 3hmbA1 LEU 71 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.67 3hmbA1 ASN 72 H -0.06 -0.03 -0.56 -0.55 8.53 7.32 3hmbA1 ASN 72 HA -0.05 0.43 0.89 -0.75 4.76 5.27 3hmbA1 ASN 72 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.01 3hmbA1 ASN 72 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.74 3hmbA1 ASN 72 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.96 3hmbA1 ASN 72 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3hmbA1 GLU 73 H -0.06 0.34 -0.20 -0.55 8.60 8.14 3hmbA1 GLU 73 HA -0.06 0.40 0.67 -0.75 4.29 4.56 3hmbA1 GLU 73 HB2 -0.15 -0.02 -0.04 -0.04 2.09 1.84 3hmbA1 GLU 73 HB3 -0.18 0.02 -0.02 -0.04 1.99 1.77 3hmbA1 GLU 73 HG2 -0.08 0.12 -0.32 -0.04 2.34 2.01 3hmbA1 GLU 73 HG3 -0.07 -0.05 -0.40 -0.04 2.34 1.78 3hmbA1 ASN 74 H -0.16 0.15 0.06 -0.55 8.53 8.03 3hmbA1 ASN 74 HA 0.03 0.19 0.80 -0.75 4.76 5.02 3hmbA1 ASN 74 HB2 -0.23 0.36 0.24 -0.04 2.88 3.21 3hmbA1 ASN 74 HB3 -0.10 0.06 -0.02 -0.04 2.79 2.69 3hmbA1 ASN 74 HD21 -1.50 -0.12 -0.17 -0.04 7.03 5.20 3hmbA1 ASN 74 HD22 -1.06 0.19 -0.13 -0.04 7.74 6.70 3hmbA1 GLY 75 H -0.17 0.36 0.27 -0.55 8.43 8.34 3hmbA1 GLY 75 HA2 -0.57 0.21 0.66 -0.51 4.01 3.81 3hmbA1 GLY 75 HA3 -0.24 0.01 0.14 -0.51 4.01 3.41 3hmbA1 TRP 76 H 0.04 0.29 0.22 -0.55 7.97 7.97 3hmbA1 TRP 76 HA -0.04 0.04 0.97 -0.75 4.62 4.84 3hmbA1 TRP 76 HB2 0.02 0.03 0.33 -0.04 3.23 3.56 3hmbA1 TRP 76 HB3 0.01 -0.08 0.10 -0.04 3.23 3.22 3hmbA1 TRP 76 HD1 -0.07 0.17 0.03 -0.04 7.22 7.31 3hmbA1 TRP 76 HE1 -0.13 0.10 -0.05 -0.04 10.20 10.09 3hmbA1 TRP 76 HE3 -0.04 -0.16 0.09 -0.04 7.59 7.44 3hmbA1 TRP 76 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.37 3hmbA1 TRP 76 HZ3 0.02 0.12 -0.07 -0.04 7.13 7.15 3hmbA1 TRP 76 HH2 0.27 -0.02 -0.09 -0.04 7.19 7.31 3hmbA1 HIS 77 H -0.11 -0.10 0.18 -0.55 8.41 7.82 3hmbA1 HIS 77 HA 0.08 0.13 0.66 -0.75 4.63 4.75 3hmbA1 HIS 77 HB2 -0.33 -0.05 -0.08 -0.04 3.26 2.76 3hmbA1 HIS 77 HB3 0.20 0.24 -0.30 -0.04 3.20 3.30 3hmbA1 HIS 77 HD2 0.06 0.06 -0.31 -0.04 6.97 6.73 3hmbA1 HIS 77 HE1 0.17 0.05 -0.20 -0.04 7.75 7.72 3hmbA1 ALA 78 H -0.55 0.07 0.07 -0.55 8.40 7.44 3hmbA1 ALA 78 HA -0.27 0.19 0.52 -0.75 4.34 4.03 3hmbA1 ALA 78 HB3 -0.33 0.03 -0.09 -0.04 1.41 0.99 3hmbA1 GLY 79 H 0.03 0.00 -0.39 -0.55 8.43 7.53 3hmbA1 GLY 79 HA2 0.08 0.02 0.23 -0.51 4.01 3.83 3hmbA1 GLY 79 HA3 0.18 0.11 0.26 -0.51 4.01 4.05 3hmbA1 ASP 80 H 0.02 -0.02 -0.38 -0.55 8.40 7.47 3hmbA1 ASP 80 HA 0.05 0.31 0.81 -0.75 4.63 5.04 3hmbA1 ASP 80 HB2 0.07 0.06 0.12 -0.04 2.71 2.92 3hmbA1 ASP 80 HB3 0.15 0.20 -0.29 -0.04 2.70 2.72 3hmbA1 GLY 81 H 0.01 0.10 -0.15 -0.55 8.43 7.85 3hmbA1 GLY 81 HA2 -0.03 0.09 0.30 -0.51 4.01 3.85 3hmbA1 GLY 81 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 3hmbA1 ASN 82 H 0.03 0.14 0.18 -0.55 8.53 8.33 3hmbA1 ASN 82 HA 0.14 0.20 0.75 -0.75 4.76 5.10 3hmbA1 ASN 82 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 3hmbA1 ASN 82 HB3 0.03 0.03 0.19 -0.04 2.79 3.00 3hmbA1 ASN 82 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 3hmbA1 ASN 82 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 3hmbA1 GLY 83 H -0.00 0.53 -0.34 -0.55 8.43 8.08 3hmbA1 GLY 83 HA2 -0.02 0.11 0.47 -0.51 4.01 4.06 3hmbA1 GLY 83 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 3hmbA1 SER 84 H -0.10 0.20 0.12 -0.55 8.46 8.13 3hmbA1 SER 84 HA -0.15 0.11 0.26 -0.75 4.49 3.96 3hmbA1 SER 84 HB2 -0.10 -0.00 0.05 -0.04 3.95 3.85 3hmbA1 SER 84 HB3 -0.08 0.07 -0.02 -0.04 3.93 3.85 3hmbA1 GLY 85 H -1.12 0.05 -0.46 -0.55 8.43 6.36 3hmbA1 GLY 85 HA2 -2.27 0.10 0.25 -0.51 4.01 1.58 3hmbA1 GLY 85 HA3 -1.71 -0.02 0.18 -0.51 4.01 1.95 3hmbA1 ASN 86 H -0.35 0.14 -0.18 -0.55 8.53 7.59 3hmbA1 ASN 86 HA -0.34 0.04 0.67 -0.75 4.76 4.37 3hmbA1 ASN 86 HB2 0.08 0.26 0.09 -0.04 2.88 3.27 3hmbA1 ASN 86 HB3 0.03 0.18 0.09 -0.04 2.79 3.04 3hmbA1 ASN 86 HD21 0.15 -0.21 0.04 -0.04 7.03 6.97 3hmbA1 ASN 86 HD22 0.21 0.46 -0.00 -0.04 7.74 8.36 3hmbA1 ARG 87 H -0.15 0.49 -0.16 -0.55 8.46 8.08 3hmbA1 ARG 87 HA -0.06 0.18 0.66 -0.75 4.34 4.37 3hmbA1 ARG 87 HB2 -0.04 0.01 -0.18 -0.04 1.90 1.65 3hmbA1 ARG 87 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 3hmbA1 ARG 87 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 3hmbA1 ARG 87 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 3hmbA1 ARG 87 HD2 0.01 -0.03 -0.39 -0.04 3.22 2.77 3hmbA1 ARG 87 HD3 0.29 -0.05 -0.07 -0.04 3.22 3.34 3hmbA1 ALA 88 H -0.13 0.46 -0.24 -0.55 8.40 7.95 3hmbA1 ALA 88 HA 0.01 0.19 0.67 -0.75 4.34 4.46 3hmbA1 ALA 88 HB3 0.10 -0.01 0.05 -0.04 1.41 1.50 3hmbA1 SER 89 H 0.02 0.29 -0.09 -0.55 8.46 8.13 3hmbA1 SER 89 HA 0.13 0.18 0.87 -0.75 4.49 4.92 3hmbA1 SER 89 HB2 0.35 -0.12 -0.40 -0.04 3.95 3.74 3hmbA1 SER 89 HB3 0.10 0.04 -0.31 -0.04 3.93 3.72 3hmbA1 ILE 90 H 0.09 0.58 0.30 -0.55 8.25 8.66 3hmbA1 ILE 90 HA -0.39 0.13 0.73 -0.75 4.18 3.89 3hmbA1 ILE 90 HB 0.06 -0.01 0.21 -0.04 1.89 2.12 3hmbA1 ILE 90 HG12 -0.38 0.06 -0.02 -0.04 1.49 1.12 3hmbA1 ILE 90 HG13 -0.14 0.03 0.00 -0.04 1.21 1.06 3hmbA1 ILE 90 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.83 3hmbA1 ILE 90 HD13 -0.13 0.01 -0.04 -0.04 0.88 0.68 3hmbA1 GLY 91 H 0.60 0.16 0.22 -0.55 8.43 8.87 3hmbA1 GLY 91 HA2 0.12 0.22 0.73 -0.51 4.01 4.57 3hmbA1 GLY 91 HA3 -0.37 -0.03 0.33 -0.51 4.01 3.44 3hmbA1 ILE 92 H 0.26 0.73 0.36 -0.55 8.25 9.05 3hmbA1 ILE 92 HA 0.35 0.23 1.04 -0.75 4.18 5.05 3hmbA1 ILE 92 HB 0.21 -0.00 0.06 -0.04 1.89 2.11 3hmbA1 ILE 92 HG12 0.41 0.00 -0.22 -0.04 1.49 1.63 3hmbA1 ILE 92 HG13 0.28 0.03 -0.48 -0.04 1.21 1.00 3hmbA1 ILE 92 HG23 0.19 -0.02 -0.23 -0.04 0.93 0.83 3hmbA1 ILE 92 HD13 0.12 0.01 -0.17 -0.04 0.88 0.80 3hmbA1 GLU 93 H 0.18 0.75 0.34 -0.55 8.60 9.33 3hmbA1 GLU 93 HA -0.08 0.10 0.87 -0.75 4.29 4.43 3hmbA1 GLU 93 HB2 -0.17 0.08 0.15 -0.04 2.09 2.11 3hmbA1 GLU 93 HB3 -0.37 -0.10 -0.11 -0.04 1.99 1.38 3hmbA1 GLU 93 HG2 -1.08 0.02 -0.37 -0.04 2.34 0.87 3hmbA1 GLU 93 HG3 -3.25 0.06 -0.17 -0.04 2.34 -1.06 3hmbA1 ILE 94 H 0.03 0.40 0.16 -0.55 8.25 8.29 3hmbA1 ILE 94 HA 0.07 0.22 1.05 -0.75 4.18 4.77 3hmbA1 ILE 94 HB 0.15 -0.07 0.22 -0.04 1.89 2.15 3hmbA1 ILE 94 HG12 0.05 0.04 -0.14 -0.04 1.49 1.40 3hmbA1 ILE 94 HG13 0.07 0.01 -0.14 -0.04 1.21 1.11 3hmbA1 ILE 94 HG23 -0.09 0.04 -0.14 -0.04 0.93 0.69 3hmbA1 ILE 94 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 3hmbA1 CYS 95 H 0.09 0.80 0.37 -0.55 8.50 9.20 3hmbA1 CYS 95 HA 0.05 -0.02 0.49 -0.75 4.58 4.35 3hmbA1 CYS 95 HB2 0.12 -0.11 0.21 -0.04 2.97 3.15 3hmbA1 CYS 95 HB3 0.13 0.07 0.18 -0.04 2.97 3.31 3hmbA1 GLU 96 H 0.10 0.25 0.17 -0.55 8.60 8.58 3hmbA1 GLU 96 HA 0.16 0.17 0.75 -0.75 4.29 4.62 3hmbA1 GLU 96 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 3hmbA1 GLU 96 HB3 -0.05 0.04 0.06 -0.04 1.99 1.99 3hmbA1 GLU 96 HG2 -0.16 0.10 -0.10 -0.04 2.34 2.13 3hmbA1 GLU 96 HG3 0.06 0.02 -0.21 -0.04 2.34 2.17 3hmbA1 ASN 97 H 0.11 0.02 -0.09 -0.55 8.53 8.02 3hmbA1 ASN 97 HA 0.05 0.22 0.37 -0.75 4.76 4.64 3hmbA1 ASN 97 HB2 0.05 -0.18 -0.00 -0.04 2.88 2.71 3hmbA1 ASN 97 HB3 0.08 0.11 -0.05 -0.04 2.79 2.89 3hmbA1 ASN 97 HD21 0.07 -0.02 -0.12 -0.04 7.03 6.92 3hmbA1 ASN 97 HD22 0.06 -0.04 -0.17 -0.04 7.74 7.54 3hmbA1 ALA 98 H 0.03 0.63 0.16 -0.55 8.40 8.68 3hmbA1 ALA 98 HA 0.03 0.07 0.32 -0.75 4.34 4.01 3hmbA1 ALA 98 HB3 0.01 0.00 0.16 -0.04 1.41 1.54 3hmbA1 ASP 99 H 0.04 -0.09 -0.62 -0.55 8.40 7.18 3hmbA1 ASP 99 HA 0.03 0.23 0.68 -0.75 4.63 4.82 3hmbA1 ASP 99 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 3hmbA1 ASP 99 HB3 0.02 0.00 0.04 -0.04 2.70 2.73 3hmbA1 GLY 100 H 0.06 0.67 -0.26 -0.55 8.43 8.35 3hmbA1 GLY 100 HA2 0.05 0.21 0.88 -0.51 4.01 4.64 3hmbA1 GLY 100 HA3 0.07 -0.14 0.27 -0.51 4.01 3.70 3hmbA1 ASP 101 H 0.06 0.09 0.11 -0.55 8.40 8.12 3hmbA1 ASP 101 HA 0.09 0.26 0.96 -0.75 4.63 5.18 3hmbA1 ASP 101 HB2 0.04 0.16 -0.02 -0.04 2.71 2.86 3hmbA1 ASP 101 HB3 0.04 -0.00 0.19 -0.04 2.70 2.89 3hmbA1 PHE 102 H 0.22 0.32 0.07 -0.55 8.34 8.40 3hmbA1 PHE 102 HA 0.03 0.11 0.37 -0.75 4.62 4.38 3hmbA1 PHE 102 HB2 0.02 0.07 0.09 -0.04 3.15 3.28 3hmbA1 PHE 102 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 3hmbA1 PHE 102 HD2 0.02 0.12 -0.05 -0.04 7.28 7.33 3hmbA1 PHE 102 HE2 -0.00 0.08 -0.14 -0.04 7.38 7.27 3hmbA1 PHE 102 HZ -0.04 -0.05 -0.14 -0.04 7.32 7.05 3hmbA1 ALA 103 H 0.12 0.13 -0.12 -0.55 8.40 7.98 3hmbA1 ALA 103 HA -0.05 0.12 0.41 -0.75 4.34 4.07 3hmbA1 ALA 103 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 3hmbA1 LYS 104 H 0.00 0.08 -0.31 -0.55 8.42 7.63 3hmbA1 LYS 104 HA -0.02 0.14 0.50 -0.75 4.32 4.18 3hmbA1 LYS 104 HB2 0.01 -0.04 0.11 -0.04 1.87 1.90 3hmbA1 LYS 104 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 3hmbA1 LYS 104 HG2 -0.01 0.16 0.08 -0.04 1.46 1.65 3hmbA1 LYS 104 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 3hmbA1 LYS 104 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 3hmbA1 LYS 104 HD3 0.01 -0.06 0.06 -0.04 1.68 1.65 3hmbA1 LYS 104 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 3hmbA1 LYS 104 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 3hmbA1 ALA 105 H -0.06 0.37 -0.14 -0.55 8.40 8.03 3hmbA1 ALA 105 HA -0.01 0.21 -0.00 -0.75 4.34 3.78 3hmbA1 ALA 105 HB3 -0.07 -0.02 -0.06 -0.04 1.41 1.22 3hmbA1 THR 106 H -0.31 0.63 -0.18 -0.55 8.28 7.87 3hmbA1 THR 106 HA -0.11 -0.02 0.32 -0.75 4.39 3.83 3hmbA1 THR 106 HB -0.13 0.12 0.11 -0.04 4.32 4.38 3hmbA1 THR 106 HG23 0.12 -0.00 -0.10 -0.04 1.22 1.20 3hmbA1 ALA 107 H -0.04 0.46 -0.17 -0.55 8.40 8.10 3hmbA1 ALA 107 HA 0.03 0.06 0.39 -0.75 4.34 4.06 3hmbA1 ALA 107 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 3hmbA1 ASN 108 H 0.01 0.52 -0.26 -0.55 8.53 8.26 3hmbA1 ASN 108 HA 0.08 0.04 0.36 -0.75 4.76 4.48 3hmbA1 ASN 108 HB2 0.04 0.13 0.14 -0.04 2.88 3.15 3hmbA1 ASN 108 HB3 0.08 -0.11 -0.05 -0.04 2.79 2.66 3hmbA1 ASN 108 HD21 -0.01 0.21 -0.22 -0.04 7.03 6.97 3hmbA1 ASN 108 HD22 0.03 0.31 0.03 -0.04 7.74 8.07 3hmbA1 ALA 109 H 0.07 0.57 -0.17 -0.55 8.40 8.32 3hmbA1 ALA 109 HA 0.11 -0.04 0.38 -0.75 4.34 4.04 3hmbA1 ALA 109 HB3 0.13 0.00 0.02 -0.04 1.41 1.52 3hmbA1 GLN 110 H 0.10 0.69 -0.12 -0.55 8.47 8.59 3hmbA1 GLN 110 HA -0.08 -0.04 0.39 -0.75 4.36 3.87 3hmbA1 GLN 110 HB2 0.01 0.14 0.14 -0.04 2.15 2.40 3hmbA1 GLN 110 HB3 -0.11 0.09 -0.02 -0.04 2.02 1.94 3hmbA1 GLN 110 HG2 -0.44 -0.02 -0.06 -0.04 2.40 1.84 3hmbA1 GLN 110 HG3 0.12 0.09 -0.01 -0.04 2.39 2.54 3hmbA1 GLN 110 HE21 -0.10 -0.06 -0.04 -0.04 6.97 6.73 3hmbA1 GLN 110 HE22 -0.43 0.28 -0.03 -0.04 7.69 7.47 3hmbA1 TRP 111 H 0.23 0.43 -0.28 -0.55 7.97 7.80 3hmbA1 TRP 111 HA -0.06 0.10 0.45 -0.75 4.62 4.36 3hmbA1 TRP 111 HB2 -0.04 0.03 0.11 -0.04 3.23 3.29 3hmbA1 TRP 111 HB3 -0.04 0.13 0.18 -0.04 3.23 3.46 3hmbA1 TRP 111 HD1 -0.04 0.03 0.04 -0.04 7.22 7.21 3hmbA1 TRP 111 HE1 -0.03 0.02 0.02 -0.04 10.20 10.16 3hmbA1 TRP 111 HE3 -0.06 0.10 -0.07 -0.04 7.59 7.52 3hmbA1 TRP 111 HZ2 -0.03 0.03 0.01 -0.04 7.44 7.41 3hmbA1 TRP 111 HZ3 -0.08 0.00 -0.06 -0.04 7.13 6.96 3hmbA1 TRP 111 HH2 -0.04 0.05 0.01 -0.04 7.19 7.17 3hmbA1 LEU 112 H 0.18 0.46 -0.13 -0.55 8.37 8.34 3hmbA1 LEU 112 HA -0.71 0.01 0.37 -0.75 4.35 3.26 3hmbA1 LEU 112 HB2 0.07 0.00 0.06 -0.04 1.64 1.73 3hmbA1 LEU 112 HB3 -0.04 0.12 0.12 -0.04 1.64 1.80 3hmbA1 LEU 112 HG -0.35 0.01 -0.32 -0.04 1.64 0.94 3hmbA1 LEU 112 HD13 -0.63 -0.01 -0.04 -0.04 0.93 0.21 3hmbA1 LEU 112 HD23 -0.42 -0.02 -0.13 -0.04 0.89 0.28 3hmbA1 ILE 113 H -0.09 0.62 -0.14 -0.55 8.25 8.09 3hmbA1 ILE 113 HA -0.08 0.00 0.38 -0.75 4.18 3.72 3hmbA1 ILE 113 HB -0.09 0.12 0.10 -0.04 1.89 1.99 3hmbA1 ILE 113 HG12 0.07 -0.04 -0.07 -0.04 1.49 1.41 3hmbA1 ILE 113 HG13 0.05 0.12 -0.01 -0.04 1.21 1.33 3hmbA1 ILE 113 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 3hmbA1 ILE 113 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.86 3hmbA1 LYS 114 H -0.21 0.56 -0.21 -0.55 8.42 8.00 3hmbA1 LYS 114 HA -0.15 -0.03 0.36 -0.75 4.32 3.74 3hmbA1 LYS 114 HB2 -0.15 0.15 0.12 -0.04 1.87 1.94 3hmbA1 LYS 114 HB3 -0.29 0.15 0.23 -0.04 1.79 1.84 3hmbA1 LYS 114 HG2 -0.17 -0.07 -0.21 -0.04 1.46 0.97 3hmbA1 LYS 114 HG3 -0.12 -0.08 -0.01 -0.04 1.46 1.21 3hmbA1 LYS 114 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 3hmbA1 LYS 114 HD3 -0.06 0.21 0.11 -0.04 1.68 1.90 3hmbA1 LYS 114 HE2 -0.10 0.05 0.09 -0.04 2.99 2.98 3hmbA1 LYS 114 HE3 -0.09 -0.07 -0.01 -0.04 2.99 2.78 3hmbA1 THR 115 H -0.59 0.53 -0.12 -0.55 8.28 7.56 3hmbA1 THR 115 HA -0.31 0.02 0.41 -0.75 4.39 3.75 3hmbA1 THR 115 HB -0.79 0.09 0.12 -0.04 4.32 3.70 3hmbA1 THR 115 HG23 -0.31 -0.02 -0.08 -0.04 1.22 0.76 3hmbA1 LEU 116 H -0.26 0.57 -0.21 -0.55 8.37 7.93 3hmbA1 LEU 116 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 3hmbA1 LEU 116 HB2 -0.11 0.19 0.19 -0.04 1.64 1.86 3hmbA1 LEU 116 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 3hmbA1 LEU 116 HG 0.16 -0.01 -0.04 -0.04 1.64 1.71 3hmbA1 LEU 116 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3hmbA1 LEU 116 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 3hmbA1 MET 117 H -0.10 0.60 -0.22 -0.55 8.47 8.20 3hmbA1 MET 117 HA -0.01 -0.01 0.35 -0.75 4.52 4.10 3hmbA1 MET 117 HB2 -0.09 0.13 0.13 -0.04 2.15 2.29 3hmbA1 MET 117 HB3 -0.05 0.00 0.01 -0.04 2.03 1.95 3hmbA1 MET 117 HG2 -0.02 0.09 -0.10 -0.04 2.63 2.56 3hmbA1 MET 117 HG3 -0.04 0.10 0.00 -0.04 2.56 2.58 3hmbA1 MET 117 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.88 3hmbA1 ALA 118 H -0.12 0.39 -0.27 -0.55 8.40 7.85 3hmbA1 ALA 118 HA -0.08 0.03 0.51 -0.75 4.34 4.05 3hmbA1 ALA 118 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 3hmbA1 GLU 119 H -0.17 0.40 -0.18 -0.55 8.60 8.10 3hmbA1 GLU 119 HA -0.21 0.08 0.59 -0.75 4.29 4.00 3hmbA1 GLU 119 HB2 -0.43 0.07 0.10 -0.04 2.09 1.79 3hmbA1 GLU 119 HB3 -0.51 -0.06 0.07 -0.04 1.99 1.45 3hmbA1 GLU 119 HG2 -0.15 -0.05 0.00 -0.04 2.34 2.10 3hmbA1 GLU 119 HG3 -0.17 0.19 0.06 -0.04 2.34 2.37 3hmbA1 HIS 120 H -0.10 0.33 -0.29 -0.55 8.41 7.80 3hmbA1 HIS 120 HA -0.02 0.17 0.84 -0.75 4.63 4.86 3hmbA1 HIS 120 HB2 -0.02 0.03 -0.04 -0.04 3.26 3.18 3hmbA1 HIS 120 HB3 -0.02 0.06 0.10 -0.04 3.20 3.30 3hmbA1 HIS 120 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 3hmbA1 HIS 120 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.60 3hmbA1 ASN 121 H -0.04 0.18 -0.30 -0.55 8.53 7.83 3hmbA1 ASN 121 HA -0.02 0.07 0.33 -0.75 4.76 4.39 3hmbA1 ASN 121 HB2 -0.00 0.08 -0.02 -0.04 2.88 2.89 3hmbA1 ASN 121 HB3 -0.02 -0.09 0.11 -0.04 2.79 2.75 3hmbA1 ASN 121 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.95 3hmbA1 ASN 121 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 3hmbA1 ILE 122 H -0.00 0.35 -0.03 -0.55 8.25 8.02 3hmbA1 ILE 122 HA -0.03 0.17 0.90 -0.75 4.18 4.47 3hmbA1 ILE 122 HB 0.02 -0.11 -0.07 -0.04 1.89 1.69 3hmbA1 ILE 122 HG12 -0.00 0.14 -0.25 -0.04 1.49 1.33 3hmbA1 ILE 122 HG13 0.07 0.05 -0.53 -0.04 1.21 0.75 3hmbA1 ILE 122 HG23 0.00 0.08 -0.25 -0.04 0.93 0.72 3hmbA1 ILE 122 HD13 0.04 -0.03 -0.36 -0.04 0.88 0.50 3hmbA1 SER 123 H -0.04 0.17 0.11 -0.55 8.46 8.16 3hmbA1 SER 123 HA -0.03 0.11 0.42 -0.75 4.49 4.24 3hmbA1 SER 123 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.95 3hmbA1 SER 123 HB3 -0.03 0.12 0.11 -0.04 3.93 4.09 3hmbA1 LEU 124 H -0.03 0.15 0.16 -0.55 8.37 8.11 3hmbA1 LEU 124 HA -0.03 0.14 0.38 -0.75 4.35 4.08 3hmbA1 LEU 124 HB2 -0.06 0.04 0.13 -0.04 1.64 1.72 3hmbA1 LEU 124 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.62 3hmbA1 LEU 124 HG -0.06 0.01 -0.15 -0.04 1.64 1.40 3hmbA1 LEU 124 HD13 -0.13 0.00 0.07 -0.04 0.93 0.84 3hmbA1 LEU 124 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.72 3hmbA1 ALA 125 H -0.01 0.02 -0.22 -0.55 8.40 7.64 3hmbA1 ALA 125 HA 0.02 0.10 0.38 -0.75 4.34 4.07 3hmbA1 ALA 125 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3hmbA1 ASN 126 H 0.01 0.33 -0.50 -0.55 8.53 7.83 3hmbA1 ASN 126 HA 0.17 0.09 0.64 -0.75 4.76 4.91 3hmbA1 ASN 126 HB2 -0.03 0.11 0.09 -0.04 2.88 3.01 3hmbA1 ASN 126 HB3 -0.04 -0.02 0.35 -0.04 2.79 3.03 3hmbA1 ASN 126 HD21 -0.23 -0.09 0.07 -0.04 7.03 6.74 3hmbA1 ASN 126 HD22 -0.24 0.33 0.22 -0.04 7.74 8.01 3hmbA1 VAL 127 H 0.08 0.49 -0.51 -0.55 8.24 7.76 3hmbA1 VAL 127 HA 0.20 0.11 0.84 -0.75 4.13 4.52 3hmbA1 VAL 127 HB 0.07 0.15 0.25 -0.04 2.12 2.55 3hmbA1 VAL 127 HG13 0.18 -0.04 -0.10 -0.04 0.97 0.97 3hmbA1 VAL 127 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 3hmbA1 VAL 128 H 0.23 0.51 0.23 -0.55 8.24 8.66 3hmbA1 VAL 128 HA 0.18 0.20 0.95 -0.75 4.13 4.70 3hmbA1 VAL 128 HB -0.54 -0.02 0.12 -0.04 2.12 1.64 3hmbA1 VAL 128 HG13 -0.49 0.00 -0.25 -0.04 0.97 0.19 3hmbA1 VAL 128 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.63 3hmbA1 PRO 129 HA -0.26 0.15 0.86 -0.51 4.44 4.68 3hmbA1 PRO 129 HB2 -0.59 0.10 0.30 -0.04 2.28 2.05 3hmbA1 PRO 129 HB3 -1.87 0.03 0.15 -0.04 2.02 0.29 3hmbA1 PRO 129 HG2 -0.49 -0.15 0.04 -0.04 2.03 1.38 3hmbA1 PRO 129 HG3 -1.09 0.07 0.06 -0.04 2.03 1.03 3hmbA1 PRO 129 HD2 -0.44 0.14 0.25 -0.04 3.68 3.59 3hmbA1 PRO 129 HD3 -0.98 0.21 0.13 -0.04 3.65 2.96 3hmbA1 HIS 130 H -0.10 0.41 0.21 -0.55 8.41 8.38 3hmbA1 HIS 130 HA 0.13 0.04 0.41 -0.75 4.63 4.45 3hmbA1 HIS 130 HB2 -0.40 0.06 0.02 -0.04 3.26 2.90 3hmbA1 HIS 130 HB3 -0.06 0.01 0.09 -0.04 3.20 3.20 3hmbA1 HIS 130 HD2 0.25 -0.12 0.15 -0.04 6.97 7.20 3hmbA1 HIS 130 HE1 0.13 -0.01 -0.09 -0.04 7.75 7.75 3hmbA1 LYS 131 H -0.17 0.47 0.04 -0.55 8.42 8.21 3hmbA1 LYS 131 HA -0.19 -0.14 0.39 -0.75 4.32 3.62 3hmbA1 LYS 131 HB2 -0.20 0.01 0.19 -0.04 1.87 1.83 3hmbA1 LYS 131 HB3 -0.24 -0.01 -0.03 -0.04 1.79 1.47 3hmbA1 LYS 131 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.21 3hmbA1 LYS 131 HG3 -0.14 0.05 -0.43 -0.04 1.46 0.89 3hmbA1 LYS 131 HD2 -0.13 -0.09 -0.12 -0.04 1.69 1.31 3hmbA1 LYS 131 HD3 -0.14 -0.01 -0.10 -0.04 1.68 1.39 3hmbA1 LYS 131 HE2 -0.09 0.02 -0.07 -0.04 2.99 2.81 3hmbA1 LYS 131 HE3 -0.09 0.06 -0.18 -0.04 2.99 2.74 3hmbA1 TYR 132 H -0.18 0.37 -0.62 -0.55 8.29 7.31 3hmbA1 TYR 132 HA -0.33 0.05 0.42 -0.75 4.56 3.95 3hmbA1 TYR 132 HB2 -0.50 -0.06 0.11 -0.04 3.06 2.58 3hmbA1 TYR 132 HB3 -0.94 0.14 0.06 -0.04 2.98 2.20 3hmbA1 TYR 132 HD2 -1.63 -0.03 -0.07 -0.04 7.15 5.39 3hmbA1 TYR 132 HE2 -0.69 -0.03 -0.03 -0.04 6.85 6.07 3hmbA1 TRP 133 H -0.02 0.45 -0.05 -0.55 7.97 7.80 3hmbA1 TRP 133 HA -0.22 0.18 0.85 -0.75 4.62 4.68 3hmbA1 TRP 133 HB2 0.09 0.16 0.11 -0.04 3.23 3.55 3hmbA1 TRP 133 HB3 -0.02 -0.12 0.01 -0.04 3.23 3.06 3hmbA1 TRP 133 HD1 0.11 0.02 0.06 -0.04 7.22 7.37 3hmbA1 TRP 133 HE1 0.09 0.03 -0.17 -0.04 10.20 10.11 3hmbA1 TRP 133 HE3 -0.13 0.04 -0.02 -0.04 7.59 7.44 3hmbA1 TRP 133 HZ2 -0.21 0.05 -0.19 -0.04 7.44 7.04 3hmbA1 TRP 133 HZ3 -0.16 0.01 -0.06 -0.04 7.13 6.88 3hmbA1 TRP 133 HH2 -1.51 0.07 -0.15 -0.04 7.19 5.56 3hmbA1 SER 134 H 0.19 0.19 0.12 -0.55 8.46 8.42 3hmbA1 SER 134 HA 0.07 0.27 1.00 -0.75 4.49 5.07 3hmbA1 SER 134 HB2 0.07 -0.00 0.12 -0.04 3.95 4.10 3hmbA1 SER 134 HB3 0.23 0.24 -0.01 -0.04 3.93 4.35 3hmbA1 GLY 135 H -0.08 0.20 -0.00 -0.55 8.43 8.00 3hmbA1 GLY 135 HA2 -0.11 0.17 0.36 -0.51 4.01 3.92 3hmbA1 GLY 135 HA3 -0.07 0.11 0.52 -0.51 4.01 4.05 3hmbA1 LYS 136 H -0.21 -0.02 -0.27 -0.55 8.42 7.37 3hmbA1 LYS 136 HA -0.11 0.15 0.53 -0.75 4.32 4.13 3hmbA1 LYS 136 HB2 -0.16 0.10 -0.06 -0.04 1.87 1.71 3hmbA1 LYS 136 HB3 -0.52 -0.06 -0.08 -0.04 1.79 1.09 3hmbA1 LYS 136 HG2 -0.13 -0.04 -0.35 -0.04 1.46 0.89 3hmbA1 LYS 136 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.35 3hmbA1 LYS 136 HD2 -0.00 0.05 -0.07 -0.04 1.69 1.62 3hmbA1 LYS 136 HD3 -0.06 -0.03 -0.13 -0.04 1.68 1.41 3hmbA1 LYS 136 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 3hmbA1 LYS 136 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 3hmbA1 GLU 137 H -0.08 0.17 0.09 -0.55 8.60 8.23 3hmbA1 GLU 137 HA -0.10 0.12 0.43 -0.75 4.29 3.99 3hmbA1 GLU 137 HB2 -0.05 0.00 0.22 -0.04 2.09 2.22 3hmbA1 GLU 137 HB3 -0.05 -0.05 0.16 -0.04 1.99 2.00 3hmbA1 GLU 137 HG2 -0.06 0.06 0.04 -0.04 2.34 2.35 3hmbA1 GLU 137 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 3hmbA1 CYS 138 H -0.14 0.59 0.19 -0.55 8.50 8.59 3hmbA1 CYS 138 HA -0.02 -0.13 0.70 -0.75 4.58 4.37 3hmbA1 CYS 138 HB2 0.01 0.11 -0.30 -0.04 2.97 2.74 3hmbA1 CYS 138 HB3 -0.06 0.02 -0.05 -0.04 2.97 2.84 3hmbA1 PRO 139 HA 0.02 -0.00 0.40 -0.51 4.44 4.35 3hmbA1 PRO 139 HB2 0.07 -0.05 -0.12 -0.04 2.28 2.14 3hmbA1 PRO 139 HB3 0.06 0.08 -0.29 -0.04 2.02 1.83 3hmbA1 PRO 139 HG2 0.10 -0.11 0.04 -0.04 2.03 2.02 3hmbA1 PRO 139 HG3 0.22 0.15 -0.05 -0.04 2.03 2.31 3hmbA1 PRO 139 HD2 -0.35 0.13 0.49 -0.04 3.68 3.91 3hmbA1 PRO 139 HD3 -0.12 0.36 0.21 -0.04 3.65 4.06 3hmbA1 ARG 140 H -0.01 0.22 0.20 -0.55 8.46 8.32 3hmbA1 ARG 140 HA -0.03 0.11 0.29 -0.75 4.34 3.95 3hmbA1 ARG 140 HB2 -0.04 0.05 0.05 -0.04 1.90 1.91 3hmbA1 ARG 140 HB3 -0.03 0.25 0.20 -0.04 1.80 2.18 3hmbA1 ARG 140 HG2 -0.04 -0.06 0.17 -0.04 1.67 1.70 3hmbA1 ARG 140 HG3 -0.09 -0.09 0.06 -0.04 1.67 1.50 3hmbA1 ARG 140 HD2 -0.06 0.04 0.01 -0.04 3.22 3.17 3hmbA1 ARG 140 HD3 -0.04 0.09 0.08 -0.04 3.22 3.31 3hmbA1 LYS 141 H -0.07 0.07 -0.11 -0.55 8.42 7.76 3hmbA1 LYS 141 HA -0.06 0.18 0.51 -0.75 4.32 4.20 3hmbA1 LYS 141 HB2 -0.41 -0.02 -0.03 -0.04 1.87 1.38 3hmbA1 LYS 141 HB3 -0.29 0.05 0.08 -0.04 1.79 1.59 3hmbA1 LYS 141 HG2 -0.24 0.08 -0.01 -0.04 1.46 1.25 3hmbA1 LYS 141 HG3 -0.23 -0.09 -0.01 -0.04 1.46 1.09 3hmbA1 LYS 141 HD2 -0.40 0.01 -0.02 -0.04 1.69 1.24 3hmbA1 LYS 141 HD3 -1.09 -0.02 -0.03 -0.04 1.68 0.50 3hmbA1 LYS 141 HE2 -0.84 -0.03 -0.01 -0.04 2.99 2.06 3hmbA1 LYS 141 HE3 -0.83 0.01 -0.02 -0.04 2.99 2.12 3hmbA1 LEU 142 H 0.06 0.16 -0.62 -0.55 8.37 7.43 3hmbA1 LEU 142 HA 0.13 0.22 0.80 -0.75 4.35 4.75 3hmbA1 LEU 142 HB2 0.08 -0.12 -0.08 -0.04 1.64 1.47 3hmbA1 LEU 142 HB3 0.24 0.06 -0.15 -0.04 1.64 1.74 3hmbA1 LEU 142 HG -0.34 0.04 -0.06 -0.04 1.64 1.24 3hmbA1 LEU 142 HD13 0.20 0.02 -0.25 -0.04 0.93 0.86 3hmbA1 LEU 142 HD23 -0.86 0.01 -0.11 -0.04 0.89 -0.10 3hmbA1 LEU 143 H 0.07 0.45 0.00 -0.55 8.37 8.35 3hmbA1 LEU 143 HA 0.18 0.04 0.35 -0.75 4.35 4.16 3hmbA1 LEU 143 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 3hmbA1 LEU 143 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.55 3hmbA1 LEU 143 HG -0.09 0.13 -0.23 -0.04 1.64 1.41 3hmbA1 LEU 143 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.58 3hmbA1 LEU 143 HD23 -0.31 0.00 -0.06 -0.04 0.89 0.48 3hmbA1 ASP 144 H 0.06 0.19 -0.17 -0.55 8.40 7.93 3hmbA1 ASP 144 HA 0.06 0.05 0.29 -0.75 4.63 4.28 3hmbA1 ASP 144 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 3hmbA1 ASP 144 HB3 0.06 0.04 -0.13 -0.04 2.70 2.62 3hmbA1 LYS 145 H 0.14 0.20 -0.55 -0.55 8.42 7.65 3hmbA1 LYS 145 HA 0.10 0.18 0.87 -0.75 4.32 4.71 3hmbA1 LYS 145 HB2 0.10 0.05 0.03 -0.04 1.87 2.01 3hmbA1 LYS 145 HB3 0.08 -0.08 0.17 -0.04 1.79 1.91 3hmbA1 LYS 145 HG2 0.06 -0.05 -0.31 -0.04 1.46 1.13 3hmbA1 LYS 145 HG3 0.06 0.01 -0.05 -0.04 1.46 1.44 3hmbA1 LYS 145 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3hmbA1 LYS 145 HD3 0.06 0.09 0.07 -0.04 1.68 1.85 3hmbA1 LYS 145 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 3hmbA1 LYS 145 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 3hmbA1 TRP 146 H 0.32 0.70 -0.13 -0.55 7.97 8.31 3hmbA1 TRP 146 HA 0.13 0.05 0.34 -0.75 4.62 4.39 3hmbA1 TRP 146 HB2 0.03 0.05 0.19 -0.04 3.23 3.46 3hmbA1 TRP 146 HB3 0.04 -0.03 0.14 -0.04 3.23 3.34 3hmbA1 TRP 146 HD1 0.02 -0.01 -0.09 -0.04 7.22 7.10 3hmbA1 TRP 146 HE1 0.00 0.13 0.00 -0.04 10.20 10.29 3hmbA1 TRP 146 HE3 -0.02 -0.01 -0.21 -0.04 7.59 7.32 3hmbA1 TRP 146 HZ2 0.08 0.23 -0.29 -0.04 7.44 7.42 3hmbA1 TRP 146 HZ3 -0.18 -0.07 -0.09 -0.04 7.13 6.74 3hmbA1 TRP 146 HH2 0.18 0.04 -0.24 -0.04 7.19 7.13 3hmbA1 ASP 147 H 0.16 0.17 -0.13 -0.55 8.40 8.04 3hmbA1 ASP 147 HA -0.13 0.08 0.38 -0.75 4.63 4.21 3hmbA1 ASP 147 HB2 0.03 -0.00 0.03 -0.04 2.71 2.73 3hmbA1 ASP 147 HB3 -0.00 0.04 0.03 -0.04 2.70 2.72 3hmbA1 SER 148 H 0.01 0.20 -0.29 -0.55 8.46 7.83 3hmbA1 SER 148 HA -0.05 0.06 0.44 -0.75 4.49 4.18 3hmbA1 SER 148 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 3hmbA1 SER 148 HB3 0.03 0.15 0.10 -0.04 3.93 4.17 3hmbA1 PHE 149 H -0.01 0.41 -0.19 -0.55 8.34 8.00 3hmbA1 PHE 149 HA -0.15 0.02 0.38 -0.75 4.62 4.12 3hmbA1 PHE 149 HB2 -0.12 -0.05 0.03 -0.04 3.15 2.96 3hmbA1 PHE 149 HB3 -0.55 0.21 0.17 -0.04 3.06 2.85 3hmbA1 PHE 149 HD2 -0.84 0.02 -0.08 -0.04 7.28 6.34 3hmbA1 PHE 149 HE2 -0.12 0.02 -0.11 -0.04 7.38 7.12 3hmbA1 PHE 149 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.10 3hmbA1 LYS 150 H -0.52 0.47 -0.06 -0.55 8.42 7.76 3hmbA1 LYS 150 HA -0.70 0.06 0.49 -0.75 4.32 3.41 3hmbA1 LYS 150 HB2 -0.35 0.04 0.12 -0.04 1.87 1.64 3hmbA1 LYS 150 HB3 -0.28 -0.02 0.04 -0.04 1.79 1.49 3hmbA1 LYS 150 HG2 -0.56 -0.01 -0.01 -0.04 1.46 0.83 3hmbA1 LYS 150 HG3 -1.29 0.04 0.02 -0.04 1.46 0.18 3hmbA1 LYS 150 HD2 0.24 0.05 0.01 -0.04 1.69 1.94 3hmbA1 LYS 150 HD3 -0.14 -0.10 -0.01 -0.04 1.68 1.39 3hmbA1 LYS 150 HE2 -0.09 -0.15 -0.02 -0.04 2.99 2.70 3hmbA1 LYS 150 HE3 -0.02 0.04 0.11 -0.04 2.99 3.08 3hmbA1 ALA 151 H -0.23 0.48 -0.20 -0.55 8.40 7.91 3hmbA1 ALA 151 HA -0.13 -0.02 0.36 -0.75 4.34 3.79 3hmbA1 ALA 151 HB3 -0.09 0.03 0.11 -0.04 1.41 1.41 3hmbA1 GLY 152 H -0.25 0.29 -0.65 -0.55 8.43 7.27 3hmbA1 GLY 152 HA2 -0.11 0.07 0.56 -0.51 4.01 4.03 3hmbA1 GLY 152 HA3 -0.14 -0.01 0.25 -0.51 4.01 3.59 3hmbA1 ILE 153 H -0.30 0.48 -0.24 -0.55 8.25 7.63 3hmbA1 ILE 153 HA -0.21 0.03 0.44 -0.75 4.18 3.68 3hmbA1 ILE 153 HB -0.23 0.04 0.16 -0.04 1.89 1.81 3hmbA1 ILE 153 HG12 -0.48 -0.07 0.05 -0.04 1.49 0.95 3hmbA1 ILE 153 HG13 -0.66 0.17 0.18 -0.04 1.21 0.85 3hmbA1 ILE 153 HG23 -0.16 -0.00 -0.11 -0.04 0.93 0.61 3hmbA1 ILE 153 HD13 -0.39 -0.02 -0.00 -0.04 0.88 0.42 3hmbA1 GLY 154 H -0.13 0.18 -0.18 -0.55 8.43 7.75 3hmbA1 GLY 154 HA2 -0.08 0.01 0.14 -0.51 4.01 3.57 3hmbA1 GLY 154 HA3 -0.07 0.13 0.19 -0.51 4.01 3.75