============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 10 0.900 30.314 44.549 34.300 -99.200 -91.000 TRP 23 1.040 24.746 40.671 26.522 -99.200 -91.000 TRP6 23 1.020 24.885 42.897 27.312 -99.200 -91.000 TYR 51 0.840 25.990 31.863 39.986 -99.200 -91.000 TYR 54 0.840 26.229 43.247 37.461 -99.200 -91.000 PHE 59 1.000 16.094 50.521 25.588 -99.200 -91.000 HIS 68 0.900 3.136 55.496 25.128 -99.200 -91.000 HIS 73 0.900 17.889 45.171 30.681 -99.200 -91.000 TYR 82 0.840 9.606 24.668 31.983 -99.200 -91.000 TRP 109 1.040 13.085 59.885 23.467 -99.200 -91.000 TRP6 109 1.020 13.551 57.576 23.269 -99.200 -91.000 TYR 110 0.840 20.844 60.801 25.649 -99.200 -91.000 TYR 114 0.840 21.727 48.184 37.994 -99.200 -91.000 PHE 119 1.000 16.336 36.286 40.518 -99.200 -91.000 TYR 136 0.840 13.877 54.058 19.578 -99.200 -91.000 PHE 139 1.000 25.949 49.925 20.930 -99.200 -91.000 TYR 146 0.840 26.210 48.029 33.726 -99.200 -91.000 PHE 147 1.000 23.539 38.962 31.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8mB1 ARG 6 HA 0.00 -0.04 0.16 -0.75 4.34 3.71 1a8mB1 ARG 6 HB2 0.00 0.00 -0.05 -0.04 1.90 1.81 1a8mB1 ARG 6 HB3 0.00 -0.11 0.05 -0.04 1.80 1.70 1a8mB1 ARG 6 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1a8mB1 ARG 6 HG3 0.00 -0.01 0.05 -0.04 1.67 1.68 1a8mB1 ARG 6 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1a8mB1 ARG 6 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1a8mB1 THR 7 H 0.00 0.07 0.12 -0.55 8.28 7.92 1a8mB1 THR 7 HA -0.00 0.24 0.99 -0.75 4.39 4.87 1a8mB1 THR 7 HB -0.00 -0.02 -0.00 -0.04 4.32 4.25 1a8mB1 THR 7 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1a8mB1 PRO 8 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1a8mB1 PRO 8 HB2 0.01 0.00 0.18 -0.04 2.28 2.43 1a8mB1 PRO 8 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1a8mB1 PRO 8 HG2 0.00 0.20 0.01 -0.04 2.03 2.20 1a8mB1 PRO 8 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1a8mB1 PRO 8 HD2 0.00 -0.17 0.23 -0.04 3.68 3.71 1a8mB1 PRO 8 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1a8mB1 SER 9 H 0.00 0.21 -0.75 -0.55 8.46 7.38 1a8mB1 SER 9 HA 0.00 0.03 0.15 -0.75 4.49 3.92 1a8mB1 SER 9 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1a8mB1 SER 9 HB3 0.00 0.04 -0.16 -0.04 3.93 3.77 1a8mB1 ASP 10 H 0.00 -0.01 0.17 -0.55 8.40 8.01 1a8mB1 ASP 10 HA 0.01 0.28 0.97 -0.75 4.63 5.13 1a8mB1 ASP 10 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 1a8mB1 ASP 10 HB3 0.00 -0.03 0.04 -0.04 2.70 2.66 1a8mB1 LYS 11 H 0.01 -0.09 0.12 -0.55 8.42 7.90 1a8mB1 LYS 11 HA 0.01 0.08 0.40 -0.75 4.32 4.06 1a8mB1 LYS 11 HB2 0.01 0.08 0.05 -0.04 1.87 1.96 1a8mB1 LYS 11 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1a8mB1 LYS 11 HG2 0.01 -0.09 0.11 -0.04 1.46 1.45 1a8mB1 LYS 11 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 1a8mB1 LYS 11 HD2 -0.00 -0.07 0.06 -0.04 1.69 1.64 1a8mB1 LYS 11 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1a8mB1 LYS 11 HE2 0.00 0.08 0.05 -0.04 2.99 3.08 1a8mB1 LYS 11 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1a8mB1 PRO 12 HA 0.05 0.25 0.59 -0.51 4.44 4.82 1a8mB1 PRO 12 HB2 0.15 -0.07 0.09 -0.04 2.28 2.40 1a8mB1 PRO 12 HB3 0.08 0.23 0.32 -0.04 2.02 2.62 1a8mB1 PRO 12 HG2 0.23 -0.12 0.20 -0.04 2.03 2.30 1a8mB1 PRO 12 HG3 0.16 -0.02 0.13 -0.04 2.03 2.26 1a8mB1 PRO 12 HD2 0.01 -0.05 0.27 -0.04 3.68 3.87 1a8mB1 PRO 12 HD3 0.04 0.21 0.28 -0.04 3.65 4.14 1a8mB1 VAL 13 H 0.03 0.40 0.31 -0.55 8.24 8.43 1a8mB1 VAL 13 HA 0.07 0.20 0.90 -0.75 4.13 4.55 1a8mB1 VAL 13 HB 0.05 0.05 -0.04 -0.04 2.12 2.14 1a8mB1 VAL 13 HG13 0.02 0.00 0.01 -0.04 0.97 0.97 1a8mB1 VAL 13 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1a8mB1 ALA 14 H 0.04 0.33 0.18 -0.55 8.40 8.40 1a8mB1 ALA 14 HA -0.03 0.03 0.02 -0.75 4.34 3.61 1a8mB1 ALA 14 HB3 -0.16 0.04 0.08 -0.04 1.41 1.33 1a8mB1 HIS 15 H 0.03 0.42 0.20 -0.55 8.41 8.51 1a8mB1 HIS 15 HA -0.11 0.22 0.88 -0.75 4.63 4.88 1a8mB1 HIS 15 HB2 0.06 0.00 -0.05 -0.04 3.26 3.23 1a8mB1 HIS 15 HB3 0.01 -0.15 0.20 -0.04 3.20 3.22 1a8mB1 HIS 15 HD2 0.02 0.08 -0.10 -0.04 6.97 6.92 1a8mB1 HIS 15 HE1 0.08 -0.01 -0.14 -0.04 7.75 7.64 1a8mB1 VAL 16 H -0.47 0.72 0.27 -0.55 8.24 8.21 1a8mB1 VAL 16 HA -0.02 0.15 0.87 -0.75 4.13 4.38 1a8mB1 VAL 16 HB 0.11 -0.07 -0.23 -0.04 2.12 1.89 1a8mB1 VAL 16 HG13 -0.17 -0.00 -0.15 -0.04 0.97 0.60 1a8mB1 VAL 16 HG23 -0.86 0.07 -0.09 -0.04 0.95 0.03 1a8mB1 VAL 17 H 0.19 0.41 0.20 -0.55 8.24 8.49 1a8mB1 VAL 17 HA 0.39 0.18 0.95 -0.75 4.13 4.90 1a8mB1 VAL 17 HB 0.17 0.04 0.12 -0.04 2.12 2.41 1a8mB1 VAL 17 HG13 0.09 0.09 -0.03 -0.04 0.97 1.08 1a8mB1 VAL 17 HG23 0.22 -0.00 0.16 -0.04 0.95 1.29 1a8mB1 ALA 18 H 0.41 0.28 0.09 -0.55 8.40 8.63 1a8mB1 ALA 18 HA -0.26 0.08 0.38 -0.75 4.34 3.78 1a8mB1 ALA 18 HB3 -0.25 0.00 0.01 -0.04 1.41 1.13 1a8mB1 ASN 19 H -0.29 0.43 0.34 -0.55 8.53 8.46 1a8mB1 ASN 19 HA -0.20 0.12 0.61 -0.75 4.76 4.53 1a8mB1 ASN 19 HB2 -0.11 0.08 0.10 -0.04 2.88 2.91 1a8mB1 ASN 19 HB3 -0.18 -0.06 0.23 -0.04 2.79 2.75 1a8mB1 ASN 19 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1a8mB1 ASN 19 HD22 -0.05 0.06 -0.02 -0.04 7.74 7.68 1a8mB1 PRO 20 HA -1.42 0.14 0.47 -0.51 4.44 3.13 1a8mB1 PRO 20 HB2 -0.02 0.02 0.01 -0.04 2.28 2.24 1a8mB1 PRO 20 HB3 -0.18 0.09 0.17 -0.04 2.02 2.06 1a8mB1 PRO 20 HG2 -0.09 -0.02 0.06 -0.04 2.03 1.94 1a8mB1 PRO 20 HG3 -0.08 0.02 0.11 -0.04 2.03 2.03 1a8mB1 PRO 20 HD2 -0.16 0.02 0.29 -0.04 3.68 3.79 1a8mB1 PRO 20 HD3 -0.23 0.29 0.32 -0.04 3.65 3.98 1a8mB1 GLN 21 H -0.14 -0.02 -0.19 -0.55 8.47 7.58 1a8mB1 GLN 21 HA 0.01 0.10 0.61 -0.75 4.36 4.32 1a8mB1 GLN 21 HB2 -0.05 -0.06 0.11 -0.04 2.15 2.11 1a8mB1 GLN 21 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 1a8mB1 GLN 21 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 1a8mB1 GLN 21 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.33 1a8mB1 GLN 21 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1a8mB1 GLN 21 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1a8mB1 ALA 22 H -0.07 -0.06 -0.08 -0.55 8.40 7.64 1a8mB1 ALA 22 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 1a8mB1 ALA 22 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 1a8mB1 GLU 23 H 0.02 0.14 0.18 -0.55 8.60 8.40 1a8mB1 GLU 23 HA 0.11 0.24 0.92 -0.75 4.29 4.81 1a8mB1 GLU 23 HB2 0.04 0.09 0.07 -0.04 2.09 2.24 1a8mB1 GLU 23 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1a8mB1 GLU 23 HG2 -0.02 0.04 -0.33 -0.04 2.34 1.99 1a8mB1 GLU 23 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1a8mB1 GLY 24 H -0.01 0.30 0.15 -0.55 8.43 8.33 1a8mB1 GLY 24 HA2 -0.03 0.13 0.02 -0.51 4.01 3.62 1a8mB1 GLY 24 HA3 -0.03 0.01 0.29 -0.51 4.01 3.77 1a8mB1 GLN 25 H 0.02 0.28 -0.49 -0.55 8.47 7.74 1a8mB1 GLN 25 HA -0.03 0.03 0.41 -0.75 4.36 4.01 1a8mB1 GLN 25 HB2 -0.04 -0.02 -0.00 -0.04 2.15 2.05 1a8mB1 GLN 25 HB3 -0.02 0.17 -0.18 -0.04 2.02 1.94 1a8mB1 GLN 25 HG2 -0.01 -0.02 -0.22 -0.04 2.40 2.11 1a8mB1 GLN 25 HG3 -0.05 -0.07 -0.34 -0.04 2.39 1.89 1a8mB1 GLN 25 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1a8mB1 GLN 25 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.52 1a8mB1 LEU 26 H -0.11 0.19 0.04 -0.55 8.37 7.94 1a8mB1 LEU 26 HA -0.23 0.15 0.73 -0.75 4.35 4.25 1a8mB1 LEU 26 HB2 -0.18 -0.03 0.04 -0.04 1.64 1.43 1a8mB1 LEU 26 HB3 -0.25 0.02 0.23 -0.04 1.64 1.59 1a8mB1 LEU 26 HG -1.30 0.02 -0.13 -0.04 1.64 0.19 1a8mB1 LEU 26 HD13 -0.71 -0.00 -0.06 -0.04 0.93 0.11 1a8mB1 LEU 26 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 1a8mB1 GLN 27 H -0.29 0.27 0.06 -0.55 8.47 7.97 1a8mB1 GLN 27 HA -0.25 0.23 1.05 -0.75 4.36 4.62 1a8mB1 GLN 27 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.03 1a8mB1 GLN 27 HB3 -0.07 0.05 -0.07 -0.04 2.02 1.89 1a8mB1 GLN 27 HG2 -0.08 0.09 -0.01 -0.04 2.40 2.37 1a8mB1 GLN 27 HG3 -0.08 -0.03 -0.23 -0.04 2.39 2.02 1a8mB1 GLN 27 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1a8mB1 GLN 27 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.63 1a8mB1 TRP 28 H -0.03 0.21 0.06 -0.55 7.97 7.67 1a8mB1 TRP 28 HA 0.00 0.11 0.41 -0.75 4.62 4.39 1a8mB1 TRP 28 HB2 0.03 -0.01 0.04 -0.04 3.23 3.25 1a8mB1 TRP 28 HB3 0.02 -0.03 -0.19 -0.04 3.23 2.99 1a8mB1 TRP 28 HD1 0.13 0.24 0.05 -0.04 7.22 7.60 1a8mB1 TRP 28 HE1 -0.01 0.26 0.12 -0.04 10.20 10.53 1a8mB1 TRP 28 HE3 0.02 0.03 -0.81 -0.04 7.59 6.79 1a8mB1 TRP 28 HZ2 -0.08 0.03 -0.14 -0.04 7.44 7.21 1a8mB1 TRP 28 HZ3 0.04 -0.09 -0.37 -0.04 7.13 6.66 1a8mB1 TRP 28 HH2 -0.07 0.04 -0.20 -0.04 7.19 6.92 1a8mB1 LEU 29 H 0.26 0.80 0.26 -0.55 8.37 9.15 1a8mB1 LEU 29 HA 0.09 0.20 1.01 -0.75 4.35 4.89 1a8mB1 LEU 29 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 1a8mB1 LEU 29 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 1a8mB1 LEU 29 HG 0.02 0.05 -0.11 -0.04 1.64 1.55 1a8mB1 LEU 29 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.69 1a8mB1 LEU 29 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1a8mB1 ASN 30 H 0.05 0.32 0.05 -0.55 8.53 8.41 1a8mB1 ASN 30 HA 0.04 0.13 0.82 -0.75 4.76 4.99 1a8mB1 ASN 30 HB2 -0.00 0.08 -0.05 -0.04 2.88 2.86 1a8mB1 ASN 30 HB3 0.01 -0.01 0.11 -0.04 2.79 2.85 1a8mB1 ASN 30 HD21 0.00 0.03 -0.09 -0.04 7.03 6.93 1a8mB1 ASN 30 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1a8mB1 ASP 31 H 0.03 -0.15 0.08 -0.55 8.40 7.81 1a8mB1 ASP 31 HA 0.02 0.05 0.24 -0.75 4.63 4.18 1a8mB1 ASP 31 HB2 0.02 0.36 0.14 -0.04 2.71 3.19 1a8mB1 ASP 31 HB3 0.01 -0.05 -0.08 -0.04 2.70 2.54 1a8mB1 ARG 32 H 0.03 -0.10 0.18 -0.55 8.46 8.02 1a8mB1 ARG 32 HA 0.02 0.16 0.75 -0.75 4.34 4.51 1a8mB1 ARG 32 HB2 0.04 0.25 -0.03 -0.04 1.90 2.11 1a8mB1 ARG 32 HB3 0.02 -0.03 0.15 -0.04 1.80 1.90 1a8mB1 ARG 32 HG2 0.04 -0.18 -0.12 -0.04 1.67 1.37 1a8mB1 ARG 32 HG3 0.04 0.09 0.02 -0.04 1.67 1.78 1a8mB1 ARG 32 HD2 0.01 0.07 -0.36 -0.04 3.22 2.90 1a8mB1 ARG 32 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.04 1a8mB1 ALA 33 H 0.02 0.10 0.14 -0.55 8.40 8.11 1a8mB1 ALA 33 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1a8mB1 ALA 33 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1a8mB1 ASN 34 H 0.00 0.10 0.16 -0.55 8.53 8.25 1a8mB1 ASN 34 HA -0.01 0.00 0.35 -0.75 4.76 4.34 1a8mB1 ASN 34 HB2 0.01 0.13 0.05 -0.04 2.88 3.03 1a8mB1 ASN 34 HB3 -0.04 0.00 0.13 -0.04 2.79 2.84 1a8mB1 ASN 34 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 1a8mB1 ASN 34 HD22 0.01 0.03 -0.10 -0.04 7.74 7.63 1a8mB1 ALA 35 H 0.03 0.21 0.02 -0.55 8.40 8.11 1a8mB1 ALA 35 HA 0.13 0.23 0.68 -0.75 4.34 4.62 1a8mB1 ALA 35 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1a8mB1 LEU 36 H 0.08 0.29 0.30 -0.55 8.37 8.50 1a8mB1 LEU 36 HA 0.02 0.25 0.96 -0.75 4.35 4.83 1a8mB1 LEU 36 HB2 0.05 -0.12 -0.06 -0.04 1.64 1.47 1a8mB1 LEU 36 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 1a8mB1 LEU 36 HG 0.02 0.07 -0.27 -0.04 1.64 1.42 1a8mB1 LEU 36 HD13 0.04 0.00 -0.14 -0.04 0.93 0.79 1a8mB1 LEU 36 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1a8mB1 LEU 37 H 0.00 0.20 -0.18 -0.55 8.37 7.85 1a8mB1 LEU 37 HA -0.04 0.15 0.56 -0.75 4.35 4.27 1a8mB1 LEU 37 HB2 -0.02 -0.05 -0.43 -0.04 1.64 1.10 1a8mB1 LEU 37 HB3 -0.01 0.03 0.14 -0.04 1.64 1.75 1a8mB1 LEU 37 HG -0.03 -0.04 -0.07 -0.04 1.64 1.46 1a8mB1 LEU 37 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.63 1a8mB1 LEU 37 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.74 1a8mB1 ALA 38 H -0.00 0.22 0.01 -0.55 8.40 8.09 1a8mB1 ALA 38 HA 0.00 0.21 1.04 -0.75 4.34 4.84 1a8mB1 ALA 38 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1a8mB1 ASN 39 H 0.01 0.12 0.15 -0.55 8.53 8.26 1a8mB1 ASN 39 HA 0.01 -0.01 0.38 -0.75 4.76 4.38 1a8mB1 ASN 39 HB2 0.02 0.03 -0.16 -0.04 2.88 2.73 1a8mB1 ASN 39 HB3 0.02 0.04 0.14 -0.04 2.79 2.94 1a8mB1 ASN 39 HD21 0.01 0.54 -0.30 -0.04 7.03 7.25 1a8mB1 ASN 39 HD22 0.02 0.25 -0.61 -0.04 7.74 7.35 1a8mB1 GLY 40 H 0.00 0.13 -0.15 -0.55 8.43 7.87 1a8mB1 GLY 40 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1a8mB1 GLY 40 HA3 0.02 0.19 1.07 -0.51 4.01 4.78 1a8mB1 VAL 41 H -0.00 0.24 -0.15 -0.55 8.24 7.78 1a8mB1 VAL 41 HA -0.05 0.21 0.44 -0.75 4.13 3.98 1a8mB1 VAL 41 HB -0.05 0.11 0.07 -0.04 2.12 2.21 1a8mB1 VAL 41 HG13 -0.13 -0.03 -0.06 -0.04 0.97 0.71 1a8mB1 VAL 41 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 1a8mB1 GLU 42 H -0.06 0.23 0.37 -0.55 8.60 8.60 1a8mB1 GLU 42 HA -0.03 0.18 0.77 -0.75 4.29 4.46 1a8mB1 GLU 42 HB2 -0.02 -0.09 -0.06 -0.04 2.09 1.88 1a8mB1 GLU 42 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1a8mB1 GLU 42 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1a8mB1 GLU 42 HG3 -0.02 0.31 -0.29 -0.04 2.34 2.31 1a8mB1 LEU 43 H -0.01 0.27 0.10 -0.55 8.37 8.18 1a8mB1 LEU 43 HA -0.02 0.13 0.66 -0.75 4.35 4.36 1a8mB1 LEU 43 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 1a8mB1 LEU 43 HB3 0.02 0.06 0.19 -0.04 1.64 1.87 1a8mB1 LEU 43 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 1a8mB1 LEU 43 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 1a8mB1 LEU 43 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.61 1a8mB1 ARG 44 H 0.01 0.49 0.12 -0.55 8.46 8.52 1a8mB1 ARG 44 HA 0.01 0.30 1.16 -0.75 4.34 5.05 1a8mB1 ARG 44 HB2 -0.00 0.02 -0.00 -0.04 1.90 1.88 1a8mB1 ARG 44 HB3 0.01 -0.05 0.19 -0.04 1.80 1.90 1a8mB1 ARG 44 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 1a8mB1 ARG 44 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1a8mB1 ARG 44 HD2 0.01 0.06 0.10 -0.04 3.22 3.34 1a8mB1 ARG 44 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1a8mB1 ASP 45 H 0.02 0.19 0.10 -0.55 8.40 8.17 1a8mB1 ASP 45 HA 0.03 0.22 0.59 -0.75 4.63 4.72 1a8mB1 ASP 45 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1a8mB1 ASP 45 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 1a8mB1 ASN 46 H 0.06 0.47 -0.54 -0.55 8.53 7.97 1a8mB1 ASN 46 HA 0.17 0.02 0.24 -0.75 4.76 4.43 1a8mB1 ASN 46 HB2 0.06 -0.02 -0.07 -0.04 2.88 2.80 1a8mB1 ASN 46 HB3 0.09 0.27 0.30 -0.04 2.79 3.40 1a8mB1 ASN 46 HD21 0.03 0.08 0.15 -0.04 7.03 7.25 1a8mB1 ASN 46 HD22 0.16 0.03 0.13 -0.04 7.74 8.01 1a8mB1 GLN 47 H 0.08 -0.03 -0.39 -0.55 8.47 7.58 1a8mB1 GLN 47 HA 0.17 0.24 0.93 -0.75 4.36 4.94 1a8mB1 GLN 47 HB2 0.04 -0.23 -0.07 -0.04 2.15 1.85 1a8mB1 GLN 47 HB3 0.03 0.06 -0.07 -0.04 2.02 2.01 1a8mB1 GLN 47 HG2 0.06 0.05 -0.20 -0.04 2.40 2.27 1a8mB1 GLN 47 HG3 0.08 0.09 -0.39 -0.04 2.39 2.13 1a8mB1 GLN 47 HE21 -0.00 -0.02 -0.12 -0.04 6.97 6.79 1a8mB1 GLN 47 HE22 0.01 -0.00 -0.18 -0.04 7.69 7.48 1a8mB1 LEU 48 H 0.02 0.27 0.15 -0.55 8.37 8.26 1a8mB1 LEU 48 HA -0.11 0.28 0.72 -0.75 4.35 4.48 1a8mB1 LEU 48 HB2 -0.29 -0.06 0.02 -0.04 1.64 1.27 1a8mB1 LEU 48 HB3 -0.27 0.06 -0.04 -0.04 1.64 1.35 1a8mB1 LEU 48 HG -0.56 -0.04 -0.12 -0.04 1.64 0.88 1a8mB1 LEU 48 HD13 -1.22 0.01 -0.21 -0.04 0.93 -0.53 1a8mB1 LEU 48 HD23 -0.32 0.01 -0.13 -0.04 0.89 0.42 1a8mB1 VAL 49 H -0.08 0.38 0.32 -0.55 8.24 8.31 1a8mB1 VAL 49 HA -0.06 0.29 0.96 -0.75 4.13 4.58 1a8mB1 VAL 49 HB -0.04 -0.06 0.12 -0.04 2.12 2.10 1a8mB1 VAL 49 HG13 -0.02 0.01 -0.33 -0.04 0.97 0.59 1a8mB1 VAL 49 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.80 1a8mB1 VAL 50 H -0.07 0.72 0.09 -0.55 8.24 8.42 1a8mB1 VAL 50 HA -0.12 0.16 0.58 -0.75 4.13 4.00 1a8mB1 VAL 50 HB -0.10 -0.00 0.03 -0.04 2.12 2.00 1a8mB1 VAL 50 HG13 0.04 -0.05 -0.36 -0.04 0.97 0.56 1a8mB1 VAL 50 HG23 -0.46 -0.01 -0.27 -0.04 0.95 0.18 1a8mB1 PRO 51 HA 0.02 0.05 0.34 -0.51 4.44 4.34 1a8mB1 PRO 51 HB2 0.05 0.06 0.08 -0.04 2.28 2.42 1a8mB1 PRO 51 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 1a8mB1 PRO 51 HG2 0.13 -0.10 0.15 -0.04 2.03 2.18 1a8mB1 PRO 51 HG3 0.05 0.08 0.16 -0.04 2.03 2.29 1a8mB1 PRO 51 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 1a8mB1 PRO 51 HD3 -0.02 0.24 -0.02 -0.04 3.65 3.81 1a8mB1 SER 52 H 0.15 0.17 -0.04 -0.55 8.46 8.19 1a8mB1 SER 52 HA 0.06 0.15 0.99 -0.75 4.49 4.94 1a8mB1 SER 52 HB2 0.04 0.05 0.02 -0.04 3.95 4.01 1a8mB1 SER 52 HB3 0.04 0.02 -0.12 -0.04 3.93 3.84 1a8mB1 GLU 53 H 0.05 0.09 0.13 -0.55 8.60 8.32 1a8mB1 GLU 53 HA 0.11 0.26 0.57 -0.75 4.29 4.48 1a8mB1 GLU 53 HB2 0.05 -0.14 0.21 -0.04 2.09 2.16 1a8mB1 GLU 53 HB3 0.03 -0.01 0.20 -0.04 1.99 2.18 1a8mB1 GLU 53 HG2 0.03 0.03 -0.13 -0.04 2.34 2.23 1a8mB1 GLU 53 HG3 0.05 0.07 0.05 -0.04 2.34 2.48 1a8mB1 GLY 54 H 0.11 0.43 0.34 -0.55 8.43 8.76 1a8mB1 GLY 54 HA2 -0.09 0.07 0.44 -0.51 4.01 3.92 1a8mB1 GLY 54 HA3 -0.28 0.02 0.36 -0.51 4.01 3.61 1a8mB1 LEU 55 H -0.32 0.14 0.26 -0.55 8.37 7.91 1a8mB1 LEU 55 HA 0.02 0.24 0.95 -0.75 4.35 4.80 1a8mB1 LEU 55 HB2 -0.09 -0.17 0.17 -0.04 1.64 1.51 1a8mB1 LEU 55 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.60 1a8mB1 LEU 55 HG -0.03 -0.01 -0.14 -0.04 1.64 1.42 1a8mB1 LEU 55 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 1a8mB1 LEU 55 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1a8mB1 TYR 56 H 0.25 0.77 0.34 -0.55 8.29 9.11 1a8mB1 TYR 56 HA 0.06 0.32 1.25 -0.75 4.56 5.44 1a8mB1 TYR 56 HB2 0.08 -0.04 -0.04 -0.04 3.06 3.02 1a8mB1 TYR 56 HB3 0.07 0.07 0.01 -0.04 2.98 3.08 1a8mB1 TYR 56 HD2 0.04 0.00 -0.44 -0.04 7.15 6.71 1a8mB1 TYR 56 HE2 0.01 0.09 -0.11 -0.04 6.85 6.80 1a8mB1 LEU 57 H 0.21 0.41 0.33 -0.55 8.37 8.77 1a8mB1 LEU 57 HA 0.17 0.30 0.98 -0.75 4.35 5.05 1a8mB1 LEU 57 HB2 0.10 -0.00 0.08 -0.04 1.64 1.77 1a8mB1 LEU 57 HB3 0.14 0.01 0.20 -0.04 1.64 1.94 1a8mB1 LEU 57 HG 0.27 -0.08 -0.21 -0.04 1.64 1.58 1a8mB1 LEU 57 HD13 0.11 0.02 -0.05 -0.04 0.93 0.97 1a8mB1 LEU 57 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1a8mB1 ILE 58 H 0.26 0.44 0.24 -0.55 8.25 8.64 1a8mB1 ILE 58 HA 0.17 0.39 1.23 -0.75 4.18 5.22 1a8mB1 ILE 58 HB 0.14 -0.07 0.12 -0.04 1.89 2.03 1a8mB1 ILE 58 HG12 0.05 0.02 -0.20 -0.04 1.49 1.32 1a8mB1 ILE 58 HG13 0.23 -0.10 -0.71 -0.04 1.21 0.59 1a8mB1 ILE 58 HG23 0.08 0.01 -0.02 -0.04 0.93 0.96 1a8mB1 ILE 58 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.76 1a8mB1 TYR 59 H 0.72 0.08 -0.01 -0.55 8.29 8.53 1a8mB1 TYR 59 HA -0.10 0.48 0.84 -0.75 4.56 5.03 1a8mB1 TYR 59 HB2 -0.17 0.02 0.09 -0.04 3.06 2.96 1a8mB1 TYR 59 HB3 0.10 -0.11 0.11 -0.04 2.98 3.05 1a8mB1 TYR 59 HD2 0.28 -0.02 -0.13 -0.04 7.15 7.24 1a8mB1 TYR 59 HE2 0.29 0.01 -0.26 -0.04 6.85 6.85 1a8mB1 SER 60 H -0.38 0.39 0.41 -0.55 8.46 8.34 1a8mB1 SER 60 HA -0.31 0.10 0.54 -0.75 4.49 4.06 1a8mB1 SER 60 HB2 -0.28 0.11 -0.07 -0.04 3.95 3.66 1a8mB1 SER 60 HB3 -0.15 -0.08 -0.05 -0.04 3.93 3.60 1a8mB1 GLN 61 H -0.42 0.72 0.36 -0.55 8.47 8.58 1a8mB1 GLN 61 HA -0.21 0.19 0.71 -0.75 4.36 4.30 1a8mB1 GLN 61 HB2 -0.10 -0.00 0.12 -0.04 2.15 2.13 1a8mB1 GLN 61 HB3 -1.58 -0.09 -0.01 -0.04 2.02 0.29 1a8mB1 GLN 61 HG2 -0.15 0.08 -0.48 -0.04 2.40 1.80 1a8mB1 GLN 61 HG3 -0.04 0.14 0.11 -0.04 2.39 2.56 1a8mB1 GLN 61 HE21 0.31 -0.04 -0.03 -0.04 6.97 7.17 1a8mB1 GLN 61 HE22 0.23 0.25 -0.16 -0.04 7.69 7.97 1a8mB1 VAL 62 H -0.36 0.33 0.32 -0.55 8.24 7.97 1a8mB1 VAL 62 HA -0.18 0.11 1.01 -0.75 4.13 4.31 1a8mB1 VAL 62 HB -0.52 -0.01 0.04 -0.04 2.12 1.59 1a8mB1 VAL 62 HG13 -0.50 -0.01 -0.19 -0.04 0.97 0.22 1a8mB1 VAL 62 HG23 -0.74 0.01 -0.15 -0.04 0.95 0.03 1a8mB1 LEU 63 H -0.21 0.18 0.10 -0.55 8.37 7.89 1a8mB1 LEU 63 HA -0.09 0.10 0.76 -0.75 4.35 4.36 1a8mB1 LEU 63 HB2 0.04 0.17 -0.05 -0.04 1.64 1.76 1a8mB1 LEU 63 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 1a8mB1 LEU 63 HG 0.13 -0.00 -0.17 -0.04 1.64 1.56 1a8mB1 LEU 63 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 1a8mB1 LEU 63 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1a8mB1 PHE 64 H 0.05 0.48 0.03 -0.55 8.34 8.35 1a8mB1 PHE 64 HA 0.04 0.17 0.66 -0.75 4.62 4.74 1a8mB1 PHE 64 HB2 0.17 0.13 0.06 -0.04 3.15 3.47 1a8mB1 PHE 64 HB3 0.25 0.00 -0.10 -0.04 3.06 3.17 1a8mB1 PHE 64 HD2 0.09 0.09 -0.19 -0.04 7.28 7.23 1a8mB1 PHE 64 HE2 0.05 0.02 -0.14 -0.04 7.38 7.27 1a8mB1 PHE 64 HZ 0.05 0.02 0.02 -0.04 7.32 7.37 1a8mB1 LYS 65 H 0.12 0.47 0.15 -0.55 8.42 8.61 1a8mB1 LYS 65 HA -0.50 0.14 0.59 -0.75 4.32 3.80 1a8mB1 LYS 65 HB2 -0.47 -0.00 -0.07 -0.04 1.87 1.28 1a8mB1 LYS 65 HB3 -0.26 0.04 -0.07 -0.04 1.79 1.46 1a8mB1 LYS 65 HG2 -0.51 -0.03 -0.37 -0.04 1.46 0.51 1a8mB1 LYS 65 HG3 -0.93 0.20 0.12 -0.04 1.46 0.80 1a8mB1 LYS 65 HD2 -0.58 -0.04 -0.04 -0.04 1.69 0.99 1a8mB1 LYS 65 HD3 -0.27 -0.05 -0.07 -0.04 1.68 1.25 1a8mB1 LYS 65 HE2 -0.46 0.01 -0.03 -0.04 2.99 2.46 1a8mB1 LYS 65 HE3 -0.18 -0.07 -0.05 -0.04 2.99 2.65 1a8mB1 GLY 66 H -1.69 0.43 0.24 -0.55 8.43 6.86 1a8mB1 GLY 66 HA2 -0.56 0.18 0.76 -0.51 4.01 3.88 1a8mB1 GLY 66 HA3 -1.89 0.04 0.26 -0.51 4.01 1.91 1a8mB1 GLN 67 H -0.29 0.33 0.18 -0.55 8.47 8.14 1a8mB1 GLN 67 HA -0.30 0.04 0.71 -0.75 4.36 4.06 1a8mB1 GLN 67 HB2 -0.12 0.02 0.16 -0.04 2.15 2.17 1a8mB1 GLN 67 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.83 1a8mB1 GLN 67 HG2 -0.21 0.06 -0.15 -0.04 2.40 2.06 1a8mB1 GLN 67 HG3 -0.11 0.02 -0.03 -0.04 2.39 2.22 1a8mB1 GLN 67 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.85 1a8mB1 GLN 67 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1a8mB1 GLY 68 H -0.08 0.42 -0.20 -0.55 8.43 8.03 1a8mB1 GLY 68 HA2 0.11 0.16 0.41 -0.51 4.01 4.17 1a8mB1 GLY 68 HA3 0.05 -0.05 0.18 -0.51 4.01 3.69 1a8mB1 CYS 69 H 0.14 0.07 0.15 -0.55 8.50 8.32 1a8mB1 CYS 69 HA 0.30 0.25 0.84 -0.75 4.58 5.21 1a8mB1 CYS 69 HB2 0.03 -0.14 0.21 -0.04 2.97 3.03 1a8mB1 CYS 69 HB3 -0.03 0.13 -0.01 -0.04 2.97 3.01 1a8mB1 PRO 70 HA 0.05 0.01 0.36 -0.51 4.44 4.34 1a8mB1 PRO 70 HB2 0.07 0.11 0.15 -0.04 2.28 2.57 1a8mB1 PRO 70 HB3 0.10 -0.04 0.13 -0.04 2.02 2.16 1a8mB1 PRO 70 HG2 0.10 0.17 -0.01 -0.04 2.03 2.25 1a8mB1 PRO 70 HG3 0.23 -0.04 0.08 -0.04 2.03 2.26 1a8mB1 PRO 70 HD2 0.21 -0.02 0.25 -0.04 3.68 4.08 1a8mB1 PRO 70 HD3 0.24 0.30 0.27 -0.04 3.65 4.42 1a8mB1 SER 71 H 0.02 0.00 0.14 -0.55 8.46 8.07 1a8mB1 SER 71 HA -0.03 0.15 0.51 -0.75 4.49 4.36 1a8mB1 SER 71 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 1a8mB1 SER 71 HB3 -0.00 0.06 0.12 -0.04 3.93 4.06 1a8mB1 THR 72 H -0.01 0.05 0.04 -0.55 8.28 7.81 1a8mB1 THR 72 HA 0.01 -0.06 0.35 -0.75 4.39 3.94 1a8mB1 THR 72 HB 0.03 0.21 0.21 -0.04 4.32 4.73 1a8mB1 THR 72 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1a8mB1 HIS 73 H 0.07 0.04 0.03 -0.55 8.41 8.00 1a8mB1 HIS 73 HA -0.05 0.09 0.27 -0.75 4.63 4.19 1a8mB1 HIS 73 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.22 1a8mB1 HIS 73 HB3 -0.04 -0.04 0.02 -0.04 3.20 3.10 1a8mB1 HIS 73 HD2 -0.11 0.08 -0.22 -0.04 6.97 6.68 1a8mB1 HIS 73 HE1 -0.06 -0.04 0.05 -0.04 7.75 7.66 1a8mB1 VAL 74 H 0.09 0.17 0.11 -0.55 8.24 8.05 1a8mB1 VAL 74 HA 0.04 0.09 0.55 -0.75 4.13 4.06 1a8mB1 VAL 74 HB -0.20 -0.12 0.16 -0.04 2.12 1.92 1a8mB1 VAL 74 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.72 1a8mB1 VAL 74 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 1a8mB1 LEU 75 H -0.03 0.29 0.17 -0.55 8.37 8.26 1a8mB1 LEU 75 HA -0.14 0.18 0.87 -0.75 4.35 4.50 1a8mB1 LEU 75 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 1a8mB1 LEU 75 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.52 1a8mB1 LEU 75 HG -0.24 0.02 -0.21 -0.04 1.64 1.16 1a8mB1 LEU 75 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1a8mB1 LEU 75 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.55 1a8mB1 LEU 76 H -0.13 0.92 0.33 -0.55 8.37 8.94 1a8mB1 LEU 76 HA -0.19 0.09 0.85 -0.75 4.35 4.35 1a8mB1 LEU 76 HB2 -0.14 0.02 0.07 -0.04 1.64 1.55 1a8mB1 LEU 76 HB3 -0.63 -0.03 0.04 -0.04 1.64 0.97 1a8mB1 LEU 76 HG -0.32 0.03 -0.24 -0.04 1.64 1.06 1a8mB1 LEU 76 HD13 -0.31 -0.00 -0.13 -0.04 0.93 0.44 1a8mB1 LEU 76 HD23 -0.52 0.01 -0.05 -0.04 0.89 0.29 1a8mB1 THR 77 H 0.04 0.13 0.24 -0.55 8.28 8.14 1a8mB1 THR 77 HA 0.11 0.42 1.04 -0.75 4.39 5.21 1a8mB1 THR 77 HB 0.05 0.04 0.04 -0.04 4.32 4.40 1a8mB1 THR 77 HG23 -0.00 0.01 -0.33 -0.04 1.22 0.85 1a8mB1 HIS 78 H 0.15 0.62 0.31 -0.55 8.41 8.95 1a8mB1 HIS 78 HA 0.07 0.19 0.76 -0.75 4.63 4.90 1a8mB1 HIS 78 HB2 0.09 0.00 -0.16 -0.04 3.26 3.15 1a8mB1 HIS 78 HB3 0.05 0.00 -0.04 -0.04 3.20 3.17 1a8mB1 HIS 78 HD2 -0.01 0.05 -0.23 -0.04 6.97 6.73 1a8mB1 HIS 78 HE1 -0.19 -0.02 -0.46 -0.04 7.75 7.04 1a8mB1 THR 79 H -0.06 0.65 0.33 -0.55 8.28 8.64 1a8mB1 THR 79 HA -0.26 0.19 0.92 -0.75 4.39 4.49 1a8mB1 THR 79 HB -0.10 0.09 -0.01 -0.04 4.32 4.27 1a8mB1 THR 79 HG23 -0.03 -0.05 -0.22 -0.04 1.22 0.88 1a8mB1 ILE 80 H -0.23 0.78 0.26 -0.55 8.25 8.51 1a8mB1 ILE 80 HA -0.29 0.21 0.95 -0.75 4.18 4.29 1a8mB1 ILE 80 HB -0.22 -0.18 0.24 -0.04 1.89 1.69 1a8mB1 ILE 80 HG12 -0.49 -0.02 -0.15 -0.04 1.49 0.79 1a8mB1 ILE 80 HG13 -0.39 -0.04 -0.16 -0.04 1.21 0.58 1a8mB1 ILE 80 HG23 -0.22 0.02 -0.07 -0.04 0.93 0.62 1a8mB1 ILE 80 HD13 -0.21 0.01 -0.11 -0.04 0.88 0.52 1a8mB1 SER 81 H -0.14 0.49 0.21 -0.55 8.46 8.47 1a8mB1 SER 81 HA -0.12 0.04 0.92 -0.75 4.49 4.58 1a8mB1 SER 81 HB2 -0.07 -0.02 -0.15 -0.04 3.95 3.67 1a8mB1 SER 81 HB3 -0.08 -0.03 -0.12 -0.04 3.93 3.66 1a8mB1 ARG 82 H -0.10 0.78 0.31 -0.55 8.46 8.90 1a8mB1 ARG 82 HA -0.07 0.21 1.00 -0.75 4.34 4.73 1a8mB1 ARG 82 HB2 -0.12 -0.01 -0.07 -0.04 1.90 1.65 1a8mB1 ARG 82 HB3 -0.12 -0.02 0.05 -0.04 1.80 1.67 1a8mB1 ARG 82 HG2 -0.04 -0.08 -0.42 -0.04 1.67 1.09 1a8mB1 ARG 82 HG3 -0.05 0.10 -0.10 -0.04 1.67 1.58 1a8mB1 ARG 82 HD2 -0.07 -0.01 -0.10 -0.04 3.22 3.00 1a8mB1 ARG 82 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.07 1a8mB1 ILE 83 H -0.04 0.41 0.10 -0.55 8.25 8.16 1a8mB1 ILE 83 HA -0.08 0.36 0.97 -0.75 4.18 4.68 1a8mB1 ILE 83 HB -0.07 0.01 -0.19 -0.04 1.89 1.59 1a8mB1 ILE 83 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1a8mB1 ILE 83 HG13 -0.03 -0.11 0.08 -0.04 1.21 1.11 1a8mB1 ILE 83 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.59 1a8mB1 ILE 83 HD13 -0.03 0.03 -0.44 -0.04 0.88 0.40 1a8mB1 ALA 84 H -0.04 0.33 0.12 -0.55 8.40 8.27 1a8mB1 ALA 84 HA -0.00 0.04 0.78 -0.75 4.34 4.41 1a8mB1 ALA 84 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 1a8mB1 VAL 85 H 0.02 0.07 -0.09 -0.55 8.24 7.69 1a8mB1 VAL 85 HA 0.01 0.14 0.20 -0.75 4.13 3.73 1a8mB1 VAL 85 HB 0.03 -0.22 0.04 -0.04 2.12 1.93 1a8mB1 VAL 85 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 1a8mB1 VAL 85 HG23 0.02 0.05 -0.12 -0.04 0.95 0.86 1a8mB1 SER 86 H 0.05 -0.01 -0.16 -0.55 8.46 7.79 1a8mB1 SER 86 HA 0.05 0.11 0.54 -0.75 4.49 4.43 1a8mB1 SER 86 HB2 0.05 0.04 0.06 -0.04 3.95 4.07 1a8mB1 SER 86 HB3 0.04 0.01 0.10 -0.04 3.93 4.03 1a8mB1 TYR 87 H 0.17 0.01 -0.07 -0.55 8.29 7.85 1a8mB1 TYR 87 HA 0.00 0.07 0.31 -0.75 4.56 4.19 1a8mB1 TYR 87 HB2 0.00 -0.03 0.09 -0.04 3.06 3.08 1a8mB1 TYR 87 HB3 0.00 -0.03 0.21 -0.04 2.98 3.11 1a8mB1 TYR 87 HD2 0.00 0.01 -0.02 -0.04 7.15 7.10 1a8mB1 TYR 87 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1a8mB1 GLN 88 H 0.03 0.39 0.28 -0.55 8.47 8.62 1a8mB1 GLN 88 HA -0.08 0.10 0.37 -0.75 4.36 3.99 1a8mB1 GLN 88 HB2 -0.02 -0.07 0.23 -0.04 2.15 2.24 1a8mB1 GLN 88 HB3 -0.04 -0.08 0.08 -0.04 2.02 1.94 1a8mB1 GLN 88 HG2 -0.00 0.15 -0.16 -0.04 2.40 2.35 1a8mB1 GLN 88 HG3 0.02 0.33 0.12 -0.04 2.39 2.82 1a8mB1 GLN 88 HE21 0.01 -0.15 0.05 -0.04 6.97 6.83 1a8mB1 GLN 88 HE22 0.02 0.26 0.18 -0.04 7.69 8.11 1a8mB1 THR 89 H -0.33 0.61 0.40 -0.55 8.28 8.42 1a8mB1 THR 89 HA -0.17 0.13 0.69 -0.75 4.39 4.28 1a8mB1 THR 89 HB -0.30 0.02 -0.12 -0.04 4.32 3.88 1a8mB1 THR 89 HG23 -0.16 0.01 -0.06 -0.04 1.22 0.97 1a8mB1 LYS 90 H -0.11 0.14 0.05 -0.55 8.42 7.94 1a8mB1 LYS 90 HA -0.09 0.18 0.54 -0.75 4.32 4.19 1a8mB1 LYS 90 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 1a8mB1 LYS 90 HB3 -0.06 0.00 -0.09 -0.04 1.79 1.60 1a8mB1 LYS 90 HG2 -0.05 0.01 -0.22 -0.04 1.46 1.16 1a8mB1 LYS 90 HG3 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1a8mB1 LYS 90 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1a8mB1 LYS 90 HD3 -0.04 -0.01 -0.13 -0.04 1.68 1.46 1a8mB1 LYS 90 HE2 -0.02 0.01 -0.16 -0.04 2.99 2.78 1a8mB1 LYS 90 HE3 -0.02 0.00 -0.11 -0.04 2.99 2.82 1a8mB1 VAL 91 H -0.09 0.59 0.37 -0.55 8.24 8.56 1a8mB1 VAL 91 HA -0.04 0.12 0.86 -0.75 4.13 4.32 1a8mB1 VAL 91 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1a8mB1 VAL 91 HG13 -0.03 0.04 0.21 -0.04 0.97 1.16 1a8mB1 VAL 91 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 1a8mB1 ASN 92 H -0.03 0.15 0.11 -0.55 8.53 8.22 1a8mB1 ASN 92 HA -0.09 0.03 0.75 -0.75 4.76 4.70 1a8mB1 ASN 92 HB2 -0.03 -0.03 0.13 -0.04 2.88 2.92 1a8mB1 ASN 92 HB3 -0.05 0.08 -0.19 -0.04 2.79 2.60 1a8mB1 ASN 92 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.85 1a8mB1 ASN 92 HD22 -0.03 0.00 -0.10 -0.04 7.74 7.58 1a8mB1 LEU 93 H -0.17 0.43 0.40 -0.55 8.37 8.48 1a8mB1 LEU 93 HA -0.31 0.05 0.59 -0.75 4.35 3.93 1a8mB1 LEU 93 HB2 -0.34 0.13 0.23 -0.04 1.64 1.62 1a8mB1 LEU 93 HB3 -1.00 -0.06 0.07 -0.04 1.64 0.60 1a8mB1 LEU 93 HG -0.27 -0.01 -0.24 -0.04 1.64 1.08 1a8mB1 LEU 93 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.27 1a8mB1 LEU 93 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.27 1a8mB1 LEU 94 H -0.18 0.17 0.24 -0.55 8.37 8.05 1a8mB1 LEU 94 HA 0.03 0.24 0.92 -0.75 4.35 4.79 1a8mB1 LEU 94 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 1a8mB1 LEU 94 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 1a8mB1 LEU 94 HG 0.18 -0.06 -0.28 -0.04 1.64 1.43 1a8mB1 LEU 94 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 1a8mB1 LEU 94 HD23 0.25 -0.03 -0.20 -0.04 0.89 0.87 1a8mB1 SER 95 H -0.00 0.29 0.25 -0.55 8.46 8.46 1a8mB1 SER 95 HA -0.10 0.19 0.81 -0.75 4.49 4.64 1a8mB1 SER 95 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 1a8mB1 SER 95 HB3 -0.05 0.02 -0.37 -0.04 3.93 3.49 1a8mB1 ALA 96 H 0.01 0.35 0.26 -0.55 8.40 8.48 1a8mB1 ALA 96 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1a8mB1 ALA 96 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 1a8mB1 ILE 97 H 0.02 0.20 0.22 -0.55 8.25 8.15 1a8mB1 ILE 97 HA 0.03 0.34 0.99 -0.75 4.18 4.78 1a8mB1 ILE 97 HB -0.02 -0.02 -0.08 -0.04 1.89 1.73 1a8mB1 ILE 97 HG12 0.00 -0.07 0.03 -0.04 1.49 1.42 1a8mB1 ILE 97 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 1a8mB1 ILE 97 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1a8mB1 ILE 97 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.67 1a8mB1 LYS 98 H -0.02 0.65 0.35 -0.55 8.42 8.85 1a8mB1 LYS 98 HA -0.02 0.13 0.77 -0.75 4.32 4.46 1a8mB1 LYS 98 HB2 0.07 -0.04 -0.12 -0.04 1.87 1.74 1a8mB1 LYS 98 HB3 -0.02 0.00 -0.16 -0.04 1.79 1.58 1a8mB1 LYS 98 HG2 0.04 0.08 0.00 -0.04 1.46 1.54 1a8mB1 LYS 98 HG3 0.10 -0.01 -0.24 -0.04 1.46 1.27 1a8mB1 LYS 98 HD2 0.09 -0.02 -0.16 -0.04 1.69 1.56 1a8mB1 LYS 98 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1a8mB1 LYS 98 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.01 1a8mB1 LYS 98 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1a8mB1 SER 99 H -0.08 0.24 0.04 -0.55 8.46 8.11 1a8mB1 SER 99 HA -0.16 0.36 0.96 -0.75 4.49 4.90 1a8mB1 SER 99 HB2 -0.16 0.12 0.14 -0.04 3.95 4.00 1a8mB1 SER 99 HB3 -0.21 -0.07 0.01 -0.04 3.93 3.62 1a8mB1 PRO 100 HA -0.27 0.10 0.45 -0.51 4.44 4.20 1a8mB1 PRO 100 HB2 -1.24 -0.01 -0.04 -0.04 2.28 0.94 1a8mB1 PRO 100 HB3 -0.46 0.01 -0.07 -0.04 2.02 1.46 1a8mB1 PRO 100 HG2 -1.45 0.06 -0.17 -0.04 2.03 0.43 1a8mB1 PRO 100 HG3 -1.31 0.00 -0.13 -0.04 2.03 0.55 1a8mB1 PRO 100 HD2 -0.36 0.38 0.17 -0.04 3.68 3.83 1a8mB1 PRO 100 HD3 -0.35 0.11 -0.14 -0.04 3.65 3.23 1a8mB1 CYS 101 H -0.24 0.20 -0.33 -0.55 8.50 7.58 1a8mB1 CYS 101 HA -0.27 0.12 1.02 -0.75 4.58 4.70 1a8mB1 CYS 101 HB2 -0.26 -0.03 0.03 -0.04 2.97 2.67 1a8mB1 CYS 101 HB3 -0.22 0.10 -0.10 -0.04 2.97 2.71 1a8mB1 GLN 102 H -0.12 -0.09 0.14 -0.55 8.47 7.85 1a8mB1 GLN 102 HA -0.11 0.18 0.69 -0.75 4.36 4.36 1a8mB1 GLN 102 HB2 -0.05 -0.06 0.08 -0.04 2.15 2.07 1a8mB1 GLN 102 HB3 -0.04 -0.01 -0.03 -0.04 2.02 1.91 1a8mB1 GLN 102 HG2 -0.02 0.10 -0.16 -0.04 2.40 2.28 1a8mB1 GLN 102 HG3 -0.02 -0.03 -0.03 -0.04 2.39 2.28 1a8mB1 GLN 102 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1a8mB1 GLN 102 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1a8mB1 ARG 103 H -0.06 -0.06 0.17 -0.55 8.46 7.95 1a8mB1 ARG 103 HA -0.03 0.04 0.29 -0.75 4.34 3.89 1a8mB1 ARG 103 HB2 -0.02 0.03 0.20 -0.04 1.90 2.07 1a8mB1 ARG 103 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 1a8mB1 ARG 103 HG2 0.01 0.08 0.06 -0.04 1.67 1.78 1a8mB1 ARG 103 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.60 1a8mB1 ARG 103 HD2 -0.01 0.00 0.12 -0.04 3.22 3.29 1a8mB1 ARG 103 HD3 0.00 0.05 0.07 -0.04 3.22 3.30 1a8mB1 GLU 104 H -0.02 0.08 0.11 -0.55 8.60 8.22 1a8mB1 GLU 104 HA -0.03 0.08 0.35 -0.75 4.29 3.94 1a8mB1 GLU 104 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1a8mB1 GLU 104 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.90 1a8mB1 GLU 104 HG2 -0.01 0.18 -0.13 -0.04 2.34 2.35 1a8mB1 GLU 104 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.23 1a8mB1 THR 105 H -0.02 -0.19 -0.81 -0.55 8.28 6.72 1a8mB1 THR 105 HA 0.01 0.32 0.39 -0.75 4.39 4.35 1a8mB1 THR 105 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1a8mB1 THR 105 HG23 -0.03 -0.02 -0.40 -0.04 1.22 0.73 1a8mB1 PRO 106 HA 0.02 -0.08 0.33 -0.51 4.44 4.20 1a8mB1 PRO 106 HB2 0.03 0.02 -0.10 -0.04 2.28 2.19 1a8mB1 PRO 106 HB3 0.03 0.14 0.08 -0.04 2.02 2.23 1a8mB1 PRO 106 HG2 0.07 -0.08 0.12 -0.04 2.03 2.09 1a8mB1 PRO 106 HG3 0.06 0.12 0.18 -0.04 2.03 2.34 1a8mB1 PRO 106 HD2 0.04 0.63 0.26 -0.04 3.68 4.57 1a8mB1 PRO 106 HD3 0.04 -0.01 0.25 -0.04 3.65 3.88 1a8mB1 GLU 107 H 0.01 0.13 0.03 -0.55 8.60 8.22 1a8mB1 GLU 107 HA 0.01 0.14 0.41 -0.75 4.29 4.09 1a8mB1 GLU 107 HB2 0.01 0.05 -0.37 -0.04 2.09 1.74 1a8mB1 GLU 107 HB3 0.00 -0.21 0.13 -0.04 1.99 1.88 1a8mB1 GLU 107 HG2 0.00 0.25 0.19 -0.04 2.34 2.74 1a8mB1 GLU 107 HG3 0.00 -0.04 0.02 -0.04 2.34 2.27 1a8mB1 GLY 108 H 0.01 0.15 0.09 -0.55 8.43 8.13 1a8mB1 GLY 108 HA2 0.00 0.05 0.30 -0.51 4.01 3.86 1a8mB1 GLY 108 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 1a8mB1 ALA 109 H 0.01 0.13 -1.28 -0.55 8.40 6.72 1a8mB1 ALA 109 HA 0.01 -0.00 0.44 -0.75 4.34 4.02 1a8mB1 ALA 109 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1a8mB1 GLU 110 H 0.00 0.06 0.06 -0.55 8.60 8.18 1a8mB1 GLU 110 HA 0.01 0.13 0.53 -0.75 4.29 4.21 1a8mB1 GLU 110 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1a8mB1 GLU 110 HB3 0.00 -0.07 0.14 -0.04 1.99 2.03 1a8mB1 GLU 110 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1a8mB1 GLU 110 HG3 0.00 0.09 -0.01 -0.04 2.34 2.39 1a8mB1 ALA 111 H -0.00 0.09 0.04 -0.55 8.40 7.99 1a8mB1 ALA 111 HA -0.02 0.01 0.20 -0.75 4.34 3.78 1a8mB1 ALA 111 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1a8mB1 LYS 112 H -0.01 0.08 0.11 -0.55 8.42 8.04 1a8mB1 LYS 112 HA 0.03 0.05 0.41 -0.75 4.32 4.05 1a8mB1 LYS 112 HB2 0.03 0.08 -0.16 -0.04 1.87 1.78 1a8mB1 LYS 112 HB3 0.06 0.01 0.44 -0.04 1.79 2.25 1a8mB1 LYS 112 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 1a8mB1 LYS 112 HG3 0.04 -0.02 0.07 -0.04 1.46 1.50 1a8mB1 LYS 112 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1a8mB1 LYS 112 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1a8mB1 LYS 112 HE2 0.03 0.07 -0.03 -0.04 2.99 3.03 1a8mB1 LYS 112 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 1a8mB1 PRO 113 HA -0.32 0.01 0.88 -0.51 4.44 4.50 1a8mB1 PRO 113 HB2 -0.43 0.19 0.10 -0.04 2.28 2.10 1a8mB1 PRO 113 HB3 -0.24 -0.09 0.17 -0.04 2.02 1.82 1a8mB1 PRO 113 HG2 0.20 0.05 0.13 -0.04 2.03 2.37 1a8mB1 PRO 113 HG3 0.02 0.01 0.09 -0.04 2.03 2.12 1a8mB1 PRO 113 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 1a8mB1 PRO 113 HD3 -0.01 -0.02 0.23 -0.04 3.65 3.81 1a8mB1 TRP 114 H -0.85 0.11 0.10 -0.55 7.97 6.79 1a8mB1 TRP 114 HA 0.10 0.14 0.73 -0.75 4.62 4.84 1a8mB1 TRP 114 HB2 -0.01 0.05 0.01 -0.04 3.23 3.24 1a8mB1 TRP 114 HB3 -0.00 0.03 0.06 -0.04 3.23 3.27 1a8mB1 TRP 114 HD1 -0.05 -0.00 -0.14 -0.04 7.22 6.98 1a8mB1 TRP 114 HE1 -0.11 0.20 -0.48 -0.04 10.20 9.77 1a8mB1 TRP 114 HE3 -0.10 0.05 -0.53 -0.04 7.59 6.97 1a8mB1 TRP 114 HZ2 -0.48 0.09 -0.08 -0.04 7.44 6.93 1a8mB1 TRP 114 HZ3 -0.28 -0.05 -0.32 -0.04 7.13 6.43 1a8mB1 TRP 114 HH2 -1.44 0.00 -0.17 -0.04 7.19 5.54 1a8mB1 TYR 115 H 0.45 0.31 0.22 -0.55 8.29 8.73 1a8mB1 TYR 115 HA 0.16 0.28 0.77 -0.75 4.56 5.00 1a8mB1 TYR 115 HB2 0.09 -0.05 0.09 -0.04 3.06 3.15 1a8mB1 TYR 115 HB3 0.09 0.00 0.07 -0.04 2.98 3.10 1a8mB1 TYR 115 HD2 0.04 -0.04 -0.24 -0.04 7.15 6.87 1a8mB1 TYR 115 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 1a8mB1 GLU 116 H 0.32 0.57 0.08 -0.55 8.60 9.03 1a8mB1 GLU 116 HA 0.20 0.21 0.66 -0.75 4.29 4.61 1a8mB1 GLU 116 HB2 0.35 -0.10 -0.01 -0.04 2.09 2.28 1a8mB1 GLU 116 HB3 0.17 0.04 -0.08 -0.04 1.99 2.08 1a8mB1 GLU 116 HG2 0.38 -0.12 -1.01 -0.04 2.34 1.55 1a8mB1 GLU 116 HG3 -0.05 -0.07 -0.21 -0.04 2.34 1.97 1a8mB1 PRO 117 HA 0.01 0.20 0.78 -0.51 4.44 4.93 1a8mB1 PRO 117 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 1a8mB1 PRO 117 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 1a8mB1 PRO 117 HG2 0.09 0.02 0.02 -0.04 2.03 2.12 1a8mB1 PRO 117 HG3 0.10 0.04 0.03 -0.04 2.03 2.15 1a8mB1 PRO 117 HD2 0.12 0.10 0.18 -0.04 3.68 4.04 1a8mB1 PRO 117 HD3 0.15 0.11 0.01 -0.04 3.65 3.89 1a8mB1 ILE 118 H -0.01 0.45 0.32 -0.55 8.25 8.47 1a8mB1 ILE 118 HA 0.13 0.15 0.67 -0.75 4.18 4.37 1a8mB1 ILE 118 HB 0.09 -0.08 -0.03 -0.04 1.89 1.82 1a8mB1 ILE 118 HG12 0.13 0.03 -0.15 -0.04 1.49 1.47 1a8mB1 ILE 118 HG13 0.16 0.07 -0.49 -0.04 1.21 0.92 1a8mB1 ILE 118 HG23 0.20 0.00 -0.27 -0.04 0.93 0.82 1a8mB1 ILE 118 HD13 0.26 -0.00 -0.33 -0.04 0.88 0.76 1a8mB1 TYR 119 H 0.22 0.25 0.15 -0.55 8.29 8.36 1a8mB1 TYR 119 HA 0.07 0.29 1.07 -0.75 4.56 5.24 1a8mB1 TYR 119 HB2 0.08 0.01 -0.10 -0.04 3.06 3.00 1a8mB1 TYR 119 HB3 0.08 -0.03 0.04 -0.04 2.98 3.03 1a8mB1 TYR 119 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.06 1a8mB1 TYR 119 HE2 0.34 -0.03 -0.13 -0.04 6.85 6.98 1a8mB1 LEU 120 H -0.43 0.60 0.31 -0.55 8.37 8.30 1a8mB1 LEU 120 HA 0.04 0.17 0.92 -0.75 4.35 4.73 1a8mB1 LEU 120 HB2 -0.18 -0.01 -0.02 -0.04 1.64 1.40 1a8mB1 LEU 120 HB3 -0.10 0.00 -0.14 -0.04 1.64 1.36 1a8mB1 LEU 120 HG -0.05 0.03 -0.19 -0.04 1.64 1.39 1a8mB1 LEU 120 HD13 0.05 0.07 -0.52 -0.04 0.93 0.49 1a8mB1 LEU 120 HD23 -0.39 -0.00 -0.33 -0.04 0.89 0.13 1a8mB1 GLY 121 H 0.11 0.30 0.13 -0.55 8.43 8.42 1a8mB1 GLY 121 HA2 0.13 0.12 0.71 -0.51 4.01 4.46 1a8mB1 GLY 121 HA3 0.21 0.02 0.22 -0.51 4.01 3.95 1a8mB1 GLY 122 H 0.20 0.15 0.12 -0.55 8.43 8.36 1a8mB1 GLY 122 HA2 0.04 0.13 0.47 -0.51 4.01 4.14 1a8mB1 GLY 122 HA3 0.21 0.10 0.31 -0.51 4.01 4.12 1a8mB1 VAL 123 H -0.25 0.23 0.15 -0.55 8.24 7.83 1a8mB1 VAL 123 HA 0.07 0.30 1.01 -0.75 4.13 4.76 1a8mB1 VAL 123 HB -0.12 -0.01 0.16 -0.04 2.12 2.11 1a8mB1 VAL 123 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1a8mB1 VAL 123 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 1a8mB1 PHE 124 H 0.26 0.74 0.32 -0.55 8.34 9.11 1a8mB1 PHE 124 HA 0.05 0.20 0.98 -0.75 4.62 5.09 1a8mB1 PHE 124 HB2 0.07 -0.00 -0.08 -0.04 3.15 3.10 1a8mB1 PHE 124 HB3 0.05 0.07 -0.02 -0.04 3.06 3.12 1a8mB1 PHE 124 HD2 0.04 0.01 -0.17 -0.04 7.28 7.12 1a8mB1 PHE 124 HE2 0.02 0.00 -0.09 -0.04 7.38 7.27 1a8mB1 PHE 124 HZ 0.01 0.06 -0.14 -0.04 7.32 7.21 1a8mB1 GLN 125 H 0.22 0.18 0.18 -0.55 8.47 8.50 1a8mB1 GLN 125 HA 0.15 0.21 0.98 -0.75 4.36 4.94 1a8mB1 GLN 125 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 1a8mB1 GLN 125 HB3 0.10 -0.03 0.16 -0.04 2.02 2.21 1a8mB1 GLN 125 HG2 0.07 -0.07 -0.12 -0.04 2.40 2.24 1a8mB1 GLN 125 HG3 0.08 0.24 0.16 -0.04 2.39 2.82 1a8mB1 GLN 125 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1a8mB1 GLN 125 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.61 1a8mB1 LEU 126 H 0.23 0.37 0.25 -0.55 8.37 8.67 1a8mB1 LEU 126 HA 0.09 0.11 0.78 -0.75 4.35 4.58 1a8mB1 LEU 126 HB2 0.20 0.04 -0.11 -0.04 1.64 1.73 1a8mB1 LEU 126 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1a8mB1 LEU 126 HG 0.30 0.01 -0.33 -0.04 1.64 1.57 1a8mB1 LEU 126 HD13 -0.29 0.01 -0.21 -0.04 0.93 0.40 1a8mB1 LEU 126 HD23 0.05 0.07 -0.38 -0.04 0.89 0.60 1a8mB1 GLU 127 H 0.06 0.07 0.09 -0.55 8.60 8.27 1a8mB1 GLU 127 HA 0.08 0.14 0.74 -0.75 4.29 4.49 1a8mB1 GLU 127 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 1a8mB1 GLU 127 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 1a8mB1 GLU 127 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1a8mB1 GLU 127 HG3 0.06 -0.01 -0.25 -0.04 2.34 2.10 1a8mB1 LYS 128 H 0.04 0.09 0.12 -0.55 8.42 8.12 1a8mB1 LYS 128 HA 0.04 0.29 0.38 -0.75 4.32 4.28 1a8mB1 LYS 128 HB2 0.04 -0.13 0.20 -0.04 1.87 1.94 1a8mB1 LYS 128 HB3 0.03 -0.08 0.18 -0.04 1.79 1.87 1a8mB1 LYS 128 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.23 1a8mB1 LYS 128 HG3 0.02 0.57 0.23 -0.04 1.46 2.25 1a8mB1 LYS 128 HD2 0.02 -0.07 0.11 -0.04 1.69 1.71 1a8mB1 LYS 128 HD3 0.02 -0.08 0.04 -0.04 1.68 1.61 1a8mB1 LYS 128 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 1a8mB1 LYS 128 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1a8mB1 GLY 129 H 0.01 0.76 0.23 -0.55 8.43 8.89 1a8mB1 GLY 129 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 1a8mB1 GLY 129 HA3 0.01 0.08 0.65 -0.51 4.01 4.24 1a8mB1 ASP 130 H 0.00 0.29 -0.30 -0.55 8.40 7.84 1a8mB1 ASP 130 HA -0.01 0.06 0.57 -0.75 4.63 4.49 1a8mB1 ASP 130 HB2 -0.01 0.12 0.07 -0.04 2.71 2.85 1a8mB1 ASP 130 HB3 -0.03 0.12 0.01 -0.04 2.70 2.76 1a8mB1 ARG 131 H -0.03 0.65 0.36 -0.55 8.46 8.89 1a8mB1 ARG 131 HA -0.05 0.31 0.98 -0.75 4.34 4.84 1a8mB1 ARG 131 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.84 1a8mB1 ARG 131 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1a8mB1 ARG 131 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.50 1a8mB1 ARG 131 HG3 -0.02 0.12 -0.23 -0.04 1.67 1.50 1a8mB1 ARG 131 HD2 -0.00 -0.07 -0.11 -0.04 3.22 3.00 1a8mB1 ARG 131 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1a8mB1 LEU 132 H -0.01 0.60 0.32 -0.55 8.37 8.73 1a8mB1 LEU 132 HA -0.01 0.26 0.94 -0.75 4.35 4.78 1a8mB1 LEU 132 HB2 0.12 -0.08 -0.07 -0.04 1.64 1.57 1a8mB1 LEU 132 HB3 0.11 0.01 0.03 -0.04 1.64 1.75 1a8mB1 LEU 132 HG -0.08 -0.07 -0.61 -0.04 1.64 0.84 1a8mB1 LEU 132 HD13 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1a8mB1 LEU 132 HD23 -0.07 0.04 -0.12 -0.04 0.89 0.69 1a8mB1 SER 133 H -0.03 0.35 0.16 -0.55 8.46 8.40 1a8mB1 SER 133 HA 0.22 0.06 0.75 -0.75 4.49 4.76 1a8mB1 SER 133 HB2 0.06 0.06 -0.11 -0.04 3.95 3.92 1a8mB1 SER 133 HB3 0.08 0.11 -0.20 -0.04 3.93 3.88 1a8mB1 ALA 134 H -0.52 0.18 0.16 -0.55 8.40 7.66 1a8mB1 ALA 134 HA -0.34 0.27 0.91 -0.75 4.34 4.43 1a8mB1 ALA 134 HB3 -0.67 -0.01 0.07 -0.04 1.41 0.76 1a8mB1 GLU 135 H -0.03 0.64 0.38 -0.55 8.60 9.05 1a8mB1 GLU 135 HA 0.11 0.16 0.86 -0.75 4.29 4.66 1a8mB1 GLU 135 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 1a8mB1 GLU 135 HB3 0.05 0.07 -0.15 -0.04 1.99 1.91 1a8mB1 GLU 135 HG2 -0.02 0.08 0.01 -0.04 2.34 2.37 1a8mB1 GLU 135 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 1a8mB1 ILE 136 H 0.08 0.20 0.17 -0.55 8.25 8.14 1a8mB1 ILE 136 HA 0.19 0.27 1.08 -0.75 4.18 4.95 1a8mB1 ILE 136 HB 0.47 -0.00 0.17 -0.04 1.89 2.49 1a8mB1 ILE 136 HG12 0.16 -0.07 -0.41 -0.04 1.49 1.13 1a8mB1 ILE 136 HG13 0.28 0.06 -0.20 -0.04 1.21 1.30 1a8mB1 ILE 136 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 1a8mB1 ILE 136 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1a8mB1 ASN 137 H 0.13 0.28 0.20 -0.55 8.53 8.59 1a8mB1 ASN 137 HA 0.04 0.15 0.52 -0.75 4.76 4.71 1a8mB1 ASN 137 HB2 0.01 0.05 0.11 -0.04 2.88 3.00 1a8mB1 ASN 137 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 1a8mB1 ASN 137 HD21 -0.06 0.42 0.11 -0.04 7.03 7.46 1a8mB1 ASN 137 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1a8mB1 ARG 138 H 0.12 0.05 -0.17 -0.55 8.46 7.91 1a8mB1 ARG 138 HA -0.00 0.30 0.93 -0.75 4.34 4.82 1a8mB1 ARG 138 HB2 -0.11 -0.02 0.20 -0.04 1.90 1.93 1a8mB1 ARG 138 HB3 0.03 -0.11 0.15 -0.04 1.80 1.83 1a8mB1 ARG 138 HG2 -0.03 -0.05 -0.33 -0.04 1.67 1.22 1a8mB1 ARG 138 HG3 0.05 0.05 0.00 -0.04 1.67 1.74 1a8mB1 ARG 138 HD2 -0.03 0.08 0.23 -0.04 3.22 3.46 1a8mB1 ARG 138 HD3 -0.01 0.06 0.02 -0.04 3.22 3.25 1a8mB1 PRO 139 HA 0.07 0.04 0.23 -0.51 4.44 4.27 1a8mB1 PRO 139 HB2 -0.02 0.10 -0.46 -0.04 2.28 1.86 1a8mB1 PRO 139 HB3 -0.01 -0.10 -0.32 -0.04 2.02 1.55 1a8mB1 PRO 139 HG2 -0.01 0.16 -0.03 -0.04 2.03 2.11 1a8mB1 PRO 139 HG3 0.02 0.05 -0.07 -0.04 2.03 1.98 1a8mB1 PRO 139 HD2 -0.02 0.13 0.07 -0.04 3.68 3.83 1a8mB1 PRO 139 HD3 0.02 0.28 -0.28 -0.04 3.65 3.62 1a8mB1 ASP 140 H -0.06 0.03 -0.58 -0.55 8.40 7.24 1a8mB1 ASP 140 HA -0.11 0.10 0.64 -0.75 4.63 4.50 1a8mB1 ASP 140 HB2 -0.32 0.05 0.06 -0.04 2.71 2.46 1a8mB1 ASP 140 HB3 -0.17 0.01 0.09 -0.04 2.70 2.58 1a8mB1 TYR 141 H 0.06 0.16 -0.06 -0.55 8.29 7.90 1a8mB1 TYR 141 HA -0.06 0.30 0.67 -0.75 4.56 4.72 1a8mB1 TYR 141 HB2 0.01 -0.01 0.12 -0.04 3.06 3.15 1a8mB1 TYR 141 HB3 0.14 -0.17 0.09 -0.04 2.98 3.01 1a8mB1 TYR 141 HD2 -0.10 0.14 0.09 -0.04 7.15 7.23 1a8mB1 TYR 141 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 1a8mB1 LEU 142 H 0.16 0.03 -0.27 -0.55 8.37 7.74 1a8mB1 LEU 142 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1a8mB1 LEU 142 HB2 -0.05 0.06 0.00 -0.04 1.64 1.62 1a8mB1 LEU 142 HB3 -0.21 0.04 -0.14 -0.04 1.64 1.29 1a8mB1 LEU 142 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 1a8mB1 LEU 142 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1a8mB1 LEU 142 HD23 -0.23 0.06 0.01 -0.04 0.89 0.69 1a8mB1 ASP 143 H -0.13 0.48 0.34 -0.55 8.40 8.53 1a8mB1 ASP 143 HA -0.38 0.20 1.00 -0.75 4.63 4.69 1a8mB1 ASP 143 HB2 -0.11 0.10 -0.18 -0.04 2.71 2.48 1a8mB1 ASP 143 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 1a8mB1 PHE 144 H -0.17 0.16 0.11 -0.55 8.34 7.88 1a8mB1 PHE 144 HA 0.04 -0.00 0.11 -0.75 4.62 4.02 1a8mB1 PHE 144 HB2 0.02 -0.09 0.25 -0.04 3.15 3.29 1a8mB1 PHE 144 HB3 0.02 0.10 0.22 -0.04 3.06 3.37 1a8mB1 PHE 144 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.10 1a8mB1 PHE 144 HE2 -0.07 0.08 -0.05 -0.04 7.38 7.30 1a8mB1 PHE 144 HZ -0.06 0.13 -0.02 -0.04 7.32 7.33 1a8mB1 ALA 145 H 0.11 0.20 -0.03 -0.55 8.40 8.14 1a8mB1 ALA 145 HA 0.10 0.12 0.54 -0.75 4.34 4.35 1a8mB1 ALA 145 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1a8mB1 GLU 146 H 0.17 0.38 -1.54 -0.55 8.60 7.06 1a8mB1 GLU 146 HA 0.11 0.16 0.34 -0.75 4.29 4.15 1a8mB1 GLU 146 HB2 0.16 -0.45 -0.10 -0.04 2.09 1.67 1a8mB1 GLU 146 HB3 0.19 0.10 -0.03 -0.04 1.99 2.21 1a8mB1 GLU 146 HG2 0.23 0.31 0.06 -0.04 2.34 2.89 1a8mB1 GLU 146 HG3 0.11 -0.14 0.11 -0.04 2.34 2.38 1a8mB1 SER 147 H 0.10 0.05 -0.03 -0.55 8.46 8.04 1a8mB1 SER 147 HA 0.07 0.02 0.38 -0.75 4.49 4.21 1a8mB1 SER 147 HB2 0.06 0.57 0.71 -0.04 3.95 5.24 1a8mB1 SER 147 HB3 0.05 -0.02 0.21 -0.04 3.93 4.12 1a8mB1 GLY 148 H 0.14 0.13 0.13 -0.55 8.43 8.28 1a8mB1 GLY 148 HA2 0.19 0.05 0.23 -0.51 4.01 3.96 1a8mB1 GLY 148 HA3 0.10 0.14 0.03 -0.51 4.01 3.78 1a8mB1 GLN 149 H 0.19 -0.07 -0.24 -0.55 8.47 7.81 1a8mB1 GLN 149 HA 0.22 0.23 0.69 -0.75 4.36 4.75 1a8mB1 GLN 149 HB2 0.17 -0.08 0.02 -0.04 2.15 2.23 1a8mB1 GLN 149 HB3 0.14 0.01 -0.01 -0.04 2.02 2.12 1a8mB1 GLN 149 HG2 0.13 0.05 -0.11 -0.04 2.40 2.43 1a8mB1 GLN 149 HG3 0.13 0.05 -0.20 -0.04 2.39 2.33 1a8mB1 GLN 149 HE21 0.10 -0.02 -0.11 -0.04 6.97 6.89 1a8mB1 GLN 149 HE22 0.08 0.05 -0.08 -0.04 7.69 7.70 1a8mB1 VAL 150 H 0.27 0.08 0.01 -0.55 8.24 8.05 1a8mB1 VAL 150 HA 0.07 0.37 0.93 -0.75 4.13 4.74 1a8mB1 VAL 150 HB 0.20 -0.13 0.19 -0.04 2.12 2.33 1a8mB1 VAL 150 HG13 0.06 -0.02 0.09 -0.04 0.97 1.05 1a8mB1 VAL 150 HG23 0.21 -0.04 -0.06 -0.04 0.95 1.02 1a8mB1 TYR 151 H -0.09 0.83 0.42 -0.55 8.29 8.90 1a8mB1 TYR 151 HA 0.17 0.10 0.58 -0.75 4.56 4.65 1a8mB1 TYR 151 HB2 -0.34 0.02 0.05 -0.04 3.06 2.75 1a8mB1 TYR 151 HB3 0.17 0.03 0.03 -0.04 2.98 3.16 1a8mB1 TYR 151 HD2 0.13 -0.04 -0.50 -0.04 7.15 6.70 1a8mB1 TYR 151 HE2 0.43 0.06 -0.18 -0.04 6.85 7.13 1a8mB1 PHE 152 H -0.53 0.78 0.29 -0.55 8.34 8.32 1a8mB1 PHE 152 HA -0.68 0.15 0.89 -0.75 4.62 4.23 1a8mB1 PHE 152 HB2 -1.66 0.03 -0.15 -0.04 3.15 1.33 1a8mB1 PHE 152 HB3 -2.01 -0.06 0.01 -0.04 3.06 0.95 1a8mB1 PHE 152 HD2 -1.03 0.14 0.06 -0.04 7.28 6.40 1a8mB1 PHE 152 HE2 -0.24 0.07 -0.10 -0.04 7.38 7.07 1a8mB1 PHE 152 HZ -0.20 -0.07 -0.24 -0.04 7.32 6.77 1a8mB1 GLY 153 H -0.64 0.71 0.23 -0.55 8.43 8.18 1a8mB1 GLY 153 HA2 -0.58 0.07 0.70 -0.51 4.01 3.69 1a8mB1 GLY 153 HA3 -0.59 0.01 0.44 -0.51 4.01 3.36 1a8mB1 ILE 154 H -0.16 0.43 0.31 -0.55 8.25 8.27 1a8mB1 ILE 154 HA 0.10 0.39 0.90 -0.75 4.18 4.83 1a8mB1 ILE 154 HB -0.08 0.00 0.01 -0.04 1.89 1.78 1a8mB1 ILE 154 HG12 -0.24 -0.06 -0.10 -0.04 1.49 1.04 1a8mB1 ILE 154 HG13 -0.05 0.04 -0.42 -0.04 1.21 0.73 1a8mB1 ILE 154 HG23 -0.26 -0.02 -0.23 -0.04 0.93 0.39 1a8mB1 ILE 154 HD13 -0.44 -0.01 -0.24 -0.04 0.88 0.15 1a8mB1 ILE 155 H 0.24 0.39 0.30 -0.55 8.25 8.63 1a8mB1 ILE 155 HA 0.15 0.17 0.80 -0.75 4.18 4.55 1a8mB1 ILE 155 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 1a8mB1 ILE 155 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 1a8mB1 ILE 155 HG13 0.06 0.35 -0.24 -0.04 1.21 1.33 1a8mB1 ILE 155 HG23 0.12 -0.02 0.03 -0.04 0.93 1.02 1a8mB1 ILE 155 HD13 0.05 -0.02 0.02 -0.04 0.88 0.89 1a8mB1 ALA 156 H 0.13 0.43 0.18 -0.55 8.40 8.59 1a8mB1 ALA 156 HA -0.43 0.12 0.76 -0.75 4.34 4.03 1a8mB1 ALA 156 HB3 -0.12 -0.02 0.15 -0.04 1.41 1.38 1a8mB1 LEU 157 H -0.22 0.56 0.33 -0.55 8.37 8.49 1a8mB1 LEU 157 HA -0.04 0.20 0.64 -0.75 4.35 4.40 1a8mB1 LEU 157 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 1a8mB1 LEU 157 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1a8mB1 LEU 157 HG 0.02 0.05 -0.36 -0.04 1.64 1.30 1a8mB1 LEU 157 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 1a8mB1 LEU 157 HD23 -0.00 0.03 0.02 -0.04 0.89 0.89