============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 16 0.840 -83.252 -48.252 23.469 -99.200 -91.000 TYR 28 0.840 -91.920 -49.008 12.559 -99.200 -91.000 HIS 41 0.900 -92.957 -44.046 31.182 -99.200 -91.000 HIS 64 0.900 -103.446 -59.694 4.554 -99.200 -91.000 TYR 65 0.840 -102.670 -62.686 9.927 -99.200 -91.000 TRP 70 1.040 -95.478 -53.521 13.024 -99.200 -91.000 TRP6 70 1.020 -93.905 -53.308 14.745 -99.200 -91.000 PHE 71 1.000 -98.309 -57.153 5.555 -99.200 -91.000 TYR 84 0.840 -97.684 -49.619 7.913 -99.200 -91.000 HIS 85 0.900 -89.728 -51.083 8.167 -99.200 -91.000 HIS 108 0.900 -84.259 -33.927 -9.994 -99.200 -91.000 HIS 113 0.900 -82.776 -41.199 -2.551 -99.200 -91.000 PHE 114 1.000 -75.856 -42.372 -6.185 -99.200 -91.000 TRP 115 1.040 -77.106 -34.569 -7.654 -99.200 -91.000 TRP6 115 1.020 -77.416 -32.444 -8.591 -99.200 -91.000 HIS 123 0.900 -88.260 -22.954 -0.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hM1 LEU 15 HA 0.01 -0.05 0.08 -0.75 4.35 3.63 1s1hM1 LEU 15 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 1s1hM1 LEU 15 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1s1hM1 LEU 15 HG 0.00 -0.50 0.14 -0.04 1.64 1.23 1s1hM1 LEU 15 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1s1hM1 LEU 15 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1s1hM1 ARG 16 H 0.00 0.10 0.01 -0.55 8.46 8.02 1s1hM1 ARG 16 HA 0.01 0.56 1.11 -0.75 4.34 5.26 1s1hM1 ARG 16 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 1s1hM1 ARG 16 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 1s1hM1 ARG 16 HG2 0.01 0.06 -0.22 -0.04 1.67 1.47 1s1hM1 ARG 16 HG3 0.01 -0.12 -0.18 -0.04 1.67 1.33 1s1hM1 ARG 16 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1s1hM1 ARG 16 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.07 1s1hM1 LEU 17 H 0.00 0.18 0.07 -0.55 8.37 8.08 1s1hM1 LEU 17 HA -0.01 0.10 0.63 -0.75 4.35 4.32 1s1hM1 LEU 17 HB2 0.00 -0.11 0.15 -0.04 1.64 1.65 1s1hM1 LEU 17 HB3 -0.01 0.03 0.00 -0.04 1.64 1.61 1s1hM1 LEU 17 HG -0.02 0.01 -0.09 -0.04 1.64 1.49 1s1hM1 LEU 17 HD13 0.00 -0.03 -0.26 -0.04 0.93 0.60 1s1hM1 LEU 17 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 1s1hM1 LEU 18 H 0.01 0.02 0.08 -0.55 8.37 7.94 1s1hM1 LEU 18 HA 0.02 0.28 0.57 -0.75 4.35 4.45 1s1hM1 LEU 18 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1s1hM1 LEU 18 HB3 0.04 -0.11 0.10 -0.04 1.64 1.62 1s1hM1 LEU 18 HG 0.08 -0.04 -0.07 -0.04 1.64 1.57 1s1hM1 LEU 18 HD13 0.04 0.06 -0.02 -0.04 0.93 0.96 1s1hM1 LEU 18 HD23 0.01 -0.03 -0.23 -0.04 0.89 0.60 1s1hM1 ASN 19 H 0.02 0.13 0.11 -0.55 8.53 8.25 1s1hM1 ASN 19 HA 0.01 0.06 0.27 -0.75 4.76 4.35 1s1hM1 ASN 19 HB2 0.02 -0.12 0.17 -0.04 2.88 2.90 1s1hM1 ASN 19 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1s1hM1 ASN 19 HD21 0.02 0.09 0.07 -0.04 7.03 7.17 1s1hM1 ASN 19 HD22 0.02 -0.12 0.10 -0.04 7.74 7.71 1s1hM1 THR 20 H 0.01 0.15 0.16 -0.55 8.28 8.05 1s1hM1 THR 20 HA 0.01 0.02 0.27 -0.75 4.39 3.93 1s1hM1 THR 20 HB 0.01 0.09 -0.00 -0.04 4.32 4.37 1s1hM1 THR 20 HG23 0.00 -0.01 0.10 -0.04 1.22 1.28 1s1hM1 ASN 21 H 0.01 0.69 -0.25 -0.55 8.53 8.43 1s1hM1 ASN 21 HA 0.01 0.22 0.95 -0.75 4.76 5.18 1s1hM1 ASN 21 HB2 0.01 -0.18 0.10 -0.04 2.88 2.76 1s1hM1 ASN 21 HB3 0.01 0.00 -0.03 -0.04 2.79 2.73 1s1hM1 ASN 21 HD21 0.02 -0.16 -0.16 -0.04 7.03 6.69 1s1hM1 ASN 21 HD22 0.01 0.01 -1.26 -0.04 7.74 6.47 1s1hM1 VAL 22 H 0.01 0.23 -0.09 -0.55 8.24 7.84 1s1hM1 VAL 22 HA 0.01 0.45 0.74 -0.75 4.13 4.58 1s1hM1 VAL 22 HB 0.01 -0.02 -0.25 -0.04 2.12 1.81 1s1hM1 VAL 22 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1s1hM1 VAL 22 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 1s1hM1 ASP 23 H 0.01 0.19 -0.01 -0.55 8.40 8.05 1s1hM1 ASP 23 HA 0.03 0.07 0.68 -0.75 4.63 4.66 1s1hM1 ASP 23 HB2 0.04 -0.14 0.03 -0.04 2.71 2.60 1s1hM1 ASP 23 HB3 0.01 0.19 0.08 -0.04 2.70 2.94 1s1hM1 GLY 24 H 0.04 0.27 0.20 -0.55 8.43 8.39 1s1hM1 GLY 24 HA2 0.03 0.16 0.87 -0.51 4.01 4.55 1s1hM1 GLY 24 HA3 0.02 0.09 0.16 -0.51 4.01 3.77 1s1hM1 ASN 25 H 0.02 0.11 0.17 -0.55 8.53 8.29 1s1hM1 ASN 25 HA 0.02 -0.10 0.35 -0.75 4.76 4.28 1s1hM1 ASN 25 HB2 0.01 -0.00 0.20 -0.04 2.88 3.04 1s1hM1 ASN 25 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 1s1hM1 ASN 25 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1s1hM1 ASN 25 HD22 0.01 -0.07 0.17 -0.04 7.74 7.80 1s1hM1 ILE 26 H 0.04 0.09 -0.32 -0.55 8.25 7.51 1s1hM1 ILE 26 HA 0.02 0.23 0.89 -0.75 4.18 4.57 1s1hM1 ILE 26 HB 0.05 0.14 -0.16 -0.04 1.89 1.89 1s1hM1 ILE 26 HG12 0.05 -0.26 0.17 -0.04 1.49 1.41 1s1hM1 ILE 26 HG13 -0.02 0.06 0.17 -0.04 1.21 1.37 1s1hM1 ILE 26 HG23 0.15 0.11 -0.27 -0.04 0.93 0.87 1s1hM1 ILE 26 HD13 -0.12 0.02 -0.02 -0.04 0.88 0.72 1s1hM1 LYS 27 H 0.04 0.12 0.12 -0.55 8.42 8.15 1s1hM1 LYS 27 HA 0.05 0.30 0.26 -0.75 4.32 4.17 1s1hM1 LYS 27 HB2 0.09 -0.27 0.03 -0.04 1.87 1.69 1s1hM1 LYS 27 HB3 0.02 0.11 0.03 -0.04 1.79 1.91 1s1hM1 LYS 27 HG2 0.02 -0.02 0.11 -0.04 1.46 1.52 1s1hM1 LYS 27 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1s1hM1 LYS 27 HD2 0.02 -0.10 0.05 -0.04 1.69 1.62 1s1hM1 LYS 27 HD3 0.05 0.20 0.03 -0.04 1.68 1.92 1s1hM1 LYS 27 HE2 0.12 0.01 0.02 -0.04 2.99 3.11 1s1hM1 LYS 27 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1s1hM1 ILE 28 H 0.04 0.60 0.19 -0.55 8.25 8.53 1s1hM1 ILE 28 HA 0.04 0.07 0.30 -0.75 4.18 3.83 1s1hM1 ILE 28 HB 0.03 0.10 0.03 -0.04 1.89 2.00 1s1hM1 ILE 28 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 1s1hM1 ILE 28 HG13 0.03 -0.06 -0.19 -0.04 1.21 0.95 1s1hM1 ILE 28 HG23 0.03 0.13 0.05 -0.04 0.93 1.09 1s1hM1 ILE 28 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1s1hM1 VAL 29 H 0.03 0.25 -0.09 -0.55 8.24 7.88 1s1hM1 VAL 29 HA 0.05 0.11 0.24 -0.75 4.13 3.78 1s1hM1 VAL 29 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 1s1hM1 VAL 29 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 1s1hM1 VAL 29 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1s1hM1 TYR 30 H 0.15 0.05 -0.31 -0.55 8.29 7.63 1s1hM1 TYR 30 HA 0.01 0.04 0.12 -0.75 4.56 3.98 1s1hM1 TYR 30 HB2 -0.00 -0.05 0.05 -0.04 3.06 3.02 1s1hM1 TYR 30 HB3 0.00 0.03 0.00 -0.04 2.98 2.98 1s1hM1 TYR 30 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 1s1hM1 TYR 30 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1s1hM1 ALA 31 H 0.12 0.58 -0.42 -0.55 8.40 8.14 1s1hM1 ALA 31 HA 0.08 -0.02 0.21 -0.75 4.34 3.85 1s1hM1 ALA 31 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 1s1hM1 LEU 32 H 0.02 0.72 -0.16 -0.55 8.37 8.41 1s1hM1 LEU 32 HA 0.03 -0.03 0.29 -0.75 4.35 3.89 1s1hM1 LEU 32 HB2 0.07 0.11 0.09 -0.04 1.64 1.87 1s1hM1 LEU 32 HB3 0.13 -0.08 -0.12 -0.04 1.64 1.54 1s1hM1 LEU 32 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 1s1hM1 LEU 32 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 1s1hM1 LEU 32 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1s1hM1 THR 33 H -0.12 0.41 -0.46 -0.55 8.28 7.56 1s1hM1 THR 33 HA -0.10 0.01 -0.04 -0.75 4.39 3.51 1s1hM1 THR 33 HB -0.54 0.17 0.06 -0.04 4.32 3.97 1s1hM1 THR 33 HG23 -0.19 -0.02 -0.02 -0.04 1.22 0.94 1s1hM1 THR 34 H -0.12 0.37 -0.57 -0.55 8.28 7.41 1s1hM1 THR 34 HA -0.09 -0.03 0.23 -0.75 4.39 3.74 1s1hM1 THR 34 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 1s1hM1 THR 34 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 1s1hM1 ILE 35 H -0.03 0.65 -0.35 -0.55 8.25 7.97 1s1hM1 ILE 35 HA -0.01 -0.00 0.54 -0.75 4.18 3.96 1s1hM1 ILE 35 HB 0.04 0.05 0.05 -0.04 1.89 2.00 1s1hM1 ILE 35 HG12 0.02 -0.10 0.02 -0.04 1.49 1.39 1s1hM1 ILE 35 HG13 0.02 0.16 0.08 -0.04 1.21 1.43 1s1hM1 ILE 35 HG23 0.03 -0.09 0.03 -0.04 0.93 0.86 1s1hM1 ILE 35 HD13 0.08 -0.02 0.00 -0.04 0.88 0.90 1s1hM1 LYS 36 H -0.03 -0.00 0.19 -0.55 8.42 8.03 1s1hM1 LYS 36 HA -0.09 0.22 0.34 -0.75 4.32 4.04 1s1hM1 LYS 36 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.92 1s1hM1 LYS 36 HB3 -0.05 -0.19 0.08 -0.04 1.79 1.59 1s1hM1 LYS 36 HG2 -0.04 -0.05 -0.05 -0.04 1.46 1.28 1s1hM1 LYS 36 HG3 -0.09 0.07 -0.03 -0.04 1.46 1.37 1s1hM1 LYS 36 HD2 -0.06 0.03 0.03 -0.04 1.69 1.64 1s1hM1 LYS 36 HD3 -0.06 0.08 0.03 -0.04 1.68 1.69 1s1hM1 LYS 36 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1s1hM1 LYS 36 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1s1hM1 GLY 37 H -0.06 -0.12 -0.05 -0.55 8.43 7.65 1s1hM1 GLY 37 HA2 -0.33 0.12 0.35 -0.51 4.01 3.64 1s1hM1 GLY 37 HA3 -0.11 0.00 0.11 -0.51 4.01 3.51 1s1hM1 VAL 38 H -0.17 0.18 -0.47 -0.55 8.24 7.23 1s1hM1 VAL 38 HA -1.02 0.12 0.83 -0.75 4.13 3.31 1s1hM1 VAL 38 HB 0.50 -0.02 -0.15 -0.04 2.12 2.41 1s1hM1 VAL 38 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 1s1hM1 VAL 38 HG23 0.18 -0.07 -0.33 -0.04 0.95 0.70 1s1hM1 GLY 39 H -0.30 -0.00 0.14 -0.55 8.43 7.71 1s1hM1 GLY 39 HA2 -0.10 0.35 0.83 -0.51 4.01 4.58 1s1hM1 GLY 39 HA3 0.01 0.02 0.29 -0.51 4.01 3.83 1s1hM1 ARG 40 H 0.02 0.25 0.15 -0.55 8.46 8.32 1s1hM1 ARG 40 HA 0.02 0.10 0.23 -0.75 4.34 3.93 1s1hM1 ARG 40 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 1s1hM1 ARG 40 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 1s1hM1 ARG 40 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1s1hM1 ARG 40 HG3 -0.01 0.02 0.10 -0.04 1.67 1.74 1s1hM1 ARG 40 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 1s1hM1 ARG 40 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1s1hM1 ARG 41 H 0.01 0.12 -0.15 -0.55 8.46 7.89 1s1hM1 ARG 41 HA -0.06 0.13 0.56 -0.75 4.34 4.22 1s1hM1 ARG 41 HB2 -0.15 0.02 0.09 -0.04 1.90 1.82 1s1hM1 ARG 41 HB3 -0.46 0.06 0.07 -0.04 1.80 1.42 1s1hM1 ARG 41 HG2 -0.26 0.03 -0.09 -0.04 1.67 1.31 1s1hM1 ARG 41 HG3 -0.11 -0.04 0.09 -0.04 1.67 1.56 1s1hM1 ARG 41 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.07 1s1hM1 ARG 41 HD3 -0.19 0.07 0.01 -0.04 3.22 3.06 1s1hM1 TYR 42 H 0.12 0.07 -0.20 -0.55 8.29 7.73 1s1hM1 TYR 42 HA 0.06 0.08 0.21 -0.75 4.56 4.16 1s1hM1 TYR 42 HB2 -0.17 0.03 0.06 -0.04 3.06 2.94 1s1hM1 TYR 42 HB3 -0.88 0.09 0.01 -0.04 2.98 2.16 1s1hM1 TYR 42 HD2 -0.96 -0.07 0.01 -0.04 7.15 6.09 1s1hM1 TYR 42 HE2 -0.36 0.03 -0.17 -0.04 6.85 6.31 1s1hM1 SER 43 H 0.18 0.43 -0.48 -0.55 8.46 8.05 1s1hM1 SER 43 HA 0.22 0.03 0.27 -0.75 4.49 4.26 1s1hM1 SER 43 HB2 0.07 0.13 0.09 -0.04 3.95 4.20 1s1hM1 SER 43 HB3 0.07 -0.17 0.02 -0.04 3.93 3.81 1s1hM1 ASN 44 H 0.06 0.42 -0.11 -0.55 8.53 8.36 1s1hM1 ASN 44 HA 0.04 -0.03 0.31 -0.75 4.76 4.32 1s1hM1 ASN 44 HB2 0.01 0.15 0.15 -0.04 2.88 3.15 1s1hM1 ASN 44 HB3 0.02 -0.03 0.00 -0.04 2.79 2.74 1s1hM1 ASN 44 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 1s1hM1 ASN 44 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1s1hM1 LEU 45 H 0.10 0.39 -0.27 -0.55 8.37 8.05 1s1hM1 LEU 45 HA 0.06 0.01 0.41 -0.75 4.35 4.08 1s1hM1 LEU 45 HB2 0.28 0.14 0.16 -0.04 1.64 2.18 1s1hM1 LEU 45 HB3 0.17 0.00 -0.03 -0.04 1.64 1.75 1s1hM1 LEU 45 HG 0.02 0.03 -0.01 -0.04 1.64 1.65 1s1hM1 LEU 45 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1s1hM1 LEU 45 HD23 -0.06 -0.04 -0.13 -0.04 0.89 0.62 1s1hM1 VAL 46 H 0.22 0.71 -0.00 -0.55 8.24 8.62 1s1hM1 VAL 46 HA -0.05 0.04 0.19 -0.75 4.13 3.56 1s1hM1 VAL 46 HB 0.06 0.05 0.04 -0.04 2.12 2.23 1s1hM1 VAL 46 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 1s1hM1 VAL 46 HG23 -0.13 0.09 -0.00 -0.04 0.95 0.86 1s1hM1 CYS 47 H 0.06 0.46 -0.31 -0.55 8.50 8.17 1s1hM1 CYS 47 HA 0.01 0.02 0.45 -0.75 4.58 4.30 1s1hM1 CYS 47 HB2 0.03 0.09 0.07 -0.04 2.97 3.11 1s1hM1 CYS 47 HB3 0.02 0.11 -0.06 -0.04 2.97 3.01 1s1hM1 LYS 48 H 0.04 0.47 -0.21 -0.55 8.42 8.17 1s1hM1 LYS 48 HA 0.02 -0.04 0.34 -0.75 4.32 3.89 1s1hM1 LYS 48 HB2 0.03 0.23 0.21 -0.04 1.87 2.30 1s1hM1 LYS 48 HB3 0.03 -0.01 0.20 -0.04 1.79 1.98 1s1hM1 LYS 48 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 1s1hM1 LYS 48 HG3 0.02 -0.06 0.05 -0.04 1.46 1.44 1s1hM1 LYS 48 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1s1hM1 LYS 48 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1s1hM1 LYS 48 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1s1hM1 LYS 48 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1s1hM1 LYS 49 H 0.03 0.65 0.06 -0.55 8.42 8.59 1s1hM1 LYS 49 HA 0.02 0.02 0.32 -0.75 4.32 3.92 1s1hM1 LYS 49 HB2 0.03 -0.04 0.08 -0.04 1.87 1.89 1s1hM1 LYS 49 HB3 -0.00 0.04 0.04 -0.04 1.79 1.84 1s1hM1 LYS 49 HG2 0.00 0.03 -0.07 -0.04 1.46 1.38 1s1hM1 LYS 49 HG3 0.00 0.01 -0.23 -0.04 1.46 1.21 1s1hM1 LYS 49 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1s1hM1 LYS 49 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1s1hM1 LYS 49 HE2 0.02 0.03 0.08 -0.04 2.99 3.08 1s1hM1 LYS 49 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1s1hM1 ALA 50 H -0.01 0.37 -0.29 -0.55 8.40 7.93 1s1hM1 ALA 50 HA -0.02 -0.02 0.25 -0.75 4.34 3.80 1s1hM1 ALA 50 HB3 -0.02 -0.04 0.03 -0.04 1.41 1.34 1s1hM1 ASP 51 H 0.01 0.27 -0.87 -0.55 8.40 7.26 1s1hM1 ASP 51 HA 0.01 0.07 0.33 -0.75 4.63 4.28 1s1hM1 ASP 51 HB2 0.00 0.14 -0.02 -0.04 2.71 2.79 1s1hM1 ASP 51 HB3 0.01 -0.16 0.21 -0.04 2.70 2.71 1s1hM1 VAL 52 H 0.01 0.55 0.07 -0.55 8.24 8.33 1s1hM1 VAL 52 HA 0.02 0.16 0.86 -0.75 4.13 4.41 1s1hM1 VAL 52 HB 0.02 -0.07 0.02 -0.04 2.12 2.05 1s1hM1 VAL 52 HG13 0.00 0.03 -0.27 -0.04 0.97 0.69 1s1hM1 VAL 52 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1s1hM1 ASP 53 H 0.03 0.13 0.09 -0.55 8.40 8.10 1s1hM1 ASP 53 HA 0.06 0.09 0.44 -0.75 4.63 4.47 1s1hM1 ASP 53 HB2 0.05 0.11 0.11 -0.04 2.71 2.94 1s1hM1 ASP 53 HB3 0.06 -0.02 0.10 -0.04 2.70 2.79 1s1hM1 LEU 54 H 0.05 0.18 0.21 -0.55 8.37 8.26 1s1hM1 LEU 54 HA 0.01 0.15 0.47 -0.75 4.35 4.22 1s1hM1 LEU 54 HB2 -0.15 -0.02 0.11 -0.04 1.64 1.55 1s1hM1 LEU 54 HB3 -0.08 -0.09 0.02 -0.04 1.64 1.45 1s1hM1 LEU 54 HG 0.00 0.05 0.01 -0.04 1.64 1.66 1s1hM1 LEU 54 HD13 0.02 0.04 0.07 -0.04 0.93 1.02 1s1hM1 LEU 54 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1s1hM1 HIS 55 H 0.12 0.06 -0.07 -0.55 8.41 7.98 1s1hM1 HIS 55 HA 0.02 0.03 0.24 -0.75 4.63 4.17 1s1hM1 HIS 55 HB2 0.01 -0.01 -0.02 -0.04 3.26 3.20 1s1hM1 HIS 55 HB3 0.01 0.04 -0.04 -0.04 3.20 3.16 1s1hM1 HIS 55 HD2 0.01 -0.04 0.06 -0.04 6.97 6.95 1s1hM1 HIS 55 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 1s1hM1 LYS 56 H 0.10 0.05 -0.52 -0.55 8.42 7.49 1s1hM1 LYS 56 HA 0.06 -0.01 0.24 -0.75 4.32 3.86 1s1hM1 LYS 56 HB2 0.05 -0.09 0.02 -0.04 1.87 1.81 1s1hM1 LYS 56 HB3 0.04 0.08 -0.10 -0.04 1.79 1.77 1s1hM1 LYS 56 HG2 0.03 0.14 -0.26 -0.04 1.46 1.32 1s1hM1 LYS 56 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.36 1s1hM1 LYS 56 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.57 1s1hM1 LYS 56 HD3 0.02 -0.05 -0.13 -0.04 1.68 1.48 1s1hM1 LYS 56 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.85 1s1hM1 LYS 56 HE3 0.01 0.20 -0.25 -0.04 2.99 2.92 1s1hM1 ARG 57 H 0.04 0.06 0.12 -0.55 8.46 8.13 1s1hM1 ARG 57 HA 0.04 0.19 0.20 -0.75 4.34 4.01 1s1hM1 ARG 57 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 1s1hM1 ARG 57 HB3 0.02 -0.16 0.00 -0.04 1.80 1.62 1s1hM1 ARG 57 HG2 0.02 0.08 -0.09 -0.04 1.67 1.64 1s1hM1 ARG 57 HG3 0.02 -0.27 -0.09 -0.04 1.67 1.29 1s1hM1 ARG 57 HD2 0.02 0.42 -0.70 -0.04 3.22 2.92 1s1hM1 ARG 57 HD3 0.03 -0.11 -0.61 -0.04 3.22 2.49 1s1hM1 ALA 58 H 0.03 0.36 0.16 -0.55 8.40 8.41 1s1hM1 ALA 58 HA 0.03 0.11 0.15 -0.75 4.34 3.87 1s1hM1 ALA 58 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1s1hM1 GLY 59 H 0.02 -0.06 -0.16 -0.55 8.43 7.69 1s1hM1 GLY 59 HA2 0.01 0.15 0.38 -0.51 4.01 4.04 1s1hM1 GLY 59 HA3 0.01 -0.02 0.28 -0.51 4.01 3.78 1s1hM1 GLU 60 H 0.02 -0.01 -0.42 -0.55 8.60 7.64 1s1hM1 GLU 60 HA 0.01 0.02 0.26 -0.75 4.29 3.83 1s1hM1 GLU 60 HB2 0.02 -0.14 0.09 -0.04 2.09 2.01 1s1hM1 GLU 60 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1s1hM1 GLU 60 HG2 0.02 -0.08 0.02 -0.04 2.34 2.25 1s1hM1 GLU 60 HG3 0.01 0.04 0.06 -0.04 2.34 2.42 1s1hM1 LEU 61 H 0.02 0.31 -0.63 -0.55 8.37 7.51 1s1hM1 LEU 61 HA 0.01 -0.08 0.20 -0.75 4.35 3.73 1s1hM1 LEU 61 HB2 0.01 0.22 0.01 -0.04 1.64 1.84 1s1hM1 LEU 61 HB3 0.01 -0.12 0.09 -0.04 1.64 1.57 1s1hM1 LEU 61 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 1s1hM1 LEU 61 HD13 0.01 0.00 -0.07 -0.04 0.93 0.84 1s1hM1 LEU 61 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1s1hM1 THR 62 H 0.01 0.06 0.21 -0.55 8.28 8.00 1s1hM1 THR 62 HA 0.00 0.30 0.92 -0.75 4.39 4.86 1s1hM1 THR 62 HB 0.00 -0.14 0.16 -0.04 4.32 4.30 1s1hM1 THR 62 HG23 0.00 -0.14 0.12 -0.04 1.22 1.16 1s1hM1 GLN 63 H -0.00 0.24 0.19 -0.55 8.47 8.35 1s1hM1 GLN 63 HA -0.00 0.16 0.32 -0.75 4.36 4.08 1s1hM1 GLN 63 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 1s1hM1 GLN 63 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 1s1hM1 GLN 63 HG2 -0.00 -0.01 0.13 -0.04 2.40 2.48 1s1hM1 GLN 63 HG3 -0.00 0.03 0.05 -0.04 2.39 2.44 1s1hM1 GLN 63 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1s1hM1 GLN 63 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 1s1hM1 GLU 64 H -0.00 0.07 -0.14 -0.55 8.60 7.98 1s1hM1 GLU 64 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1s1hM1 GLU 64 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1s1hM1 GLU 64 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1s1hM1 GLU 64 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 1s1hM1 GLU 64 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1s1hM1 GLU 65 H -0.00 0.04 -0.24 -0.55 8.60 7.85 1s1hM1 GLU 65 HA -0.01 0.14 0.37 -0.75 4.29 4.04 1s1hM1 GLU 65 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 1s1hM1 GLU 65 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1s1hM1 GLU 65 HG2 0.00 0.14 0.06 -0.04 2.34 2.51 1s1hM1 GLU 65 HG3 0.00 -0.12 0.11 -0.04 2.34 2.29 1s1hM1 LEU 66 H -0.01 0.49 -0.22 -0.55 8.37 8.09 1s1hM1 LEU 66 HA -0.01 0.02 0.27 -0.75 4.35 3.88 1s1hM1 LEU 66 HB2 -0.00 0.06 0.02 -0.04 1.64 1.67 1s1hM1 LEU 66 HB3 -0.01 0.14 0.12 -0.04 1.64 1.86 1s1hM1 LEU 66 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1s1hM1 LEU 66 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1s1hM1 LEU 66 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.57 1s1hM1 GLU 67 H -0.01 0.36 -0.39 -0.55 8.60 8.02 1s1hM1 GLU 67 HA -0.02 0.06 0.53 -0.75 4.29 4.11 1s1hM1 GLU 67 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1s1hM1 GLU 67 HB3 -0.02 0.16 0.18 -0.04 1.99 2.27 1s1hM1 GLU 67 HG2 -0.03 -0.01 -0.27 -0.04 2.34 1.99 1s1hM1 GLU 67 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1s1hM1 ARG 68 H -0.02 0.41 -0.04 -0.55 8.46 8.25 1s1hM1 ARG 68 HA -0.03 0.01 0.29 -0.75 4.34 3.86 1s1hM1 ARG 68 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1s1hM1 ARG 68 HB3 -0.02 0.08 0.15 -0.04 1.80 1.96 1s1hM1 ARG 68 HG2 -0.04 -0.05 -0.13 -0.04 1.67 1.41 1s1hM1 ARG 68 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.61 1s1hM1 ARG 68 HD2 -0.02 0.00 0.12 -0.04 3.22 3.28 1s1hM1 ARG 68 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 1s1hM1 ILE 69 H -0.03 0.69 -0.08 -0.55 8.25 8.28 1s1hM1 ILE 69 HA -0.07 0.06 0.43 -0.75 4.18 3.84 1s1hM1 ILE 69 HB -0.05 -0.06 -0.06 -0.04 1.89 1.68 1s1hM1 ILE 69 HG12 -0.02 0.05 0.10 -0.04 1.49 1.58 1s1hM1 ILE 69 HG13 -0.03 0.11 -0.01 -0.04 1.21 1.24 1s1hM1 ILE 69 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.84 1s1hM1 ILE 69 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1s1hM1 VAL 70 H -0.04 0.56 -0.22 -0.55 8.24 7.99 1s1hM1 VAL 70 HA -0.05 -0.07 0.23 -0.75 4.13 3.49 1s1hM1 VAL 70 HB -0.03 0.02 0.21 -0.04 2.12 2.29 1s1hM1 VAL 70 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1s1hM1 VAL 70 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 1s1hM1 GLN 71 H -0.05 0.83 -0.08 -0.55 8.47 8.64 1s1hM1 GLN 71 HA -0.05 -0.00 0.40 -0.75 4.36 3.96 1s1hM1 GLN 71 HB2 -0.05 0.07 0.13 -0.04 2.15 2.26 1s1hM1 GLN 71 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 1s1hM1 GLN 71 HG2 -0.04 0.02 0.06 -0.04 2.40 2.40 1s1hM1 GLN 71 HG3 -0.04 -0.07 0.00 -0.04 2.39 2.24 1s1hM1 GLN 71 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 1s1hM1 GLN 71 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1s1hM1 ILE 72 H -0.08 0.73 -0.09 -0.55 8.25 8.26 1s1hM1 ILE 72 HA -0.08 0.03 0.20 -0.75 4.18 3.58 1s1hM1 ILE 72 HB -0.07 0.01 0.13 -0.04 1.89 1.91 1s1hM1 ILE 72 HG12 -0.17 -0.03 -0.16 -0.04 1.49 1.10 1s1hM1 ILE 72 HG13 -0.06 0.09 0.03 -0.04 1.21 1.23 1s1hM1 ILE 72 HG23 -0.16 0.01 0.11 -0.04 0.93 0.85 1s1hM1 ILE 72 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.69 1s1hM1 MET 73 H -0.21 0.62 -0.06 -0.55 8.47 8.28 1s1hM1 MET 73 HA -0.78 -0.01 0.37 -0.75 4.52 3.35 1s1hM1 MET 73 HB2 -0.18 0.05 0.08 -0.04 2.15 2.07 1s1hM1 MET 73 HB3 -0.34 -0.11 -0.05 -0.04 2.03 1.49 1s1hM1 MET 73 HG2 -0.64 -0.08 -0.01 -0.04 2.63 1.86 1s1hM1 MET 73 HG3 -0.27 0.13 0.08 -0.04 2.56 2.47 1s1hM1 MET 73 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.03 1s1hM1 GLN 74 H -0.09 0.55 -0.14 -0.55 8.47 8.24 1s1hM1 GLN 74 HA 0.01 -0.15 0.13 -0.75 4.36 3.60 1s1hM1 GLN 74 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1s1hM1 GLN 74 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1s1hM1 GLN 74 HG2 0.00 -0.05 -0.09 -0.04 2.40 2.22 1s1hM1 GLN 74 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1s1hM1 GLN 74 HE21 0.02 -0.11 0.05 -0.04 6.97 6.88 1s1hM1 GLN 74 HE22 0.02 -0.00 0.03 -0.04 7.69 7.69 1s1hM1 ASN 75 H -0.02 0.54 -0.25 -0.55 8.53 8.26 1s1hM1 ASN 75 HA 0.08 -0.10 0.33 -0.75 4.76 4.31 1s1hM1 ASN 75 HB2 0.12 0.14 0.15 -0.04 2.88 3.25 1s1hM1 ASN 75 HB3 0.35 -0.07 -0.01 -0.04 2.79 3.02 1s1hM1 ASN 75 HD21 -0.07 -0.19 -0.11 -0.04 7.03 6.62 1s1hM1 ASN 75 HD22 0.03 0.12 -0.04 -0.04 7.74 7.82 1s1hM1 PRO 76 HA 0.14 0.13 0.49 -0.51 4.44 4.68 1s1hM1 PRO 76 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 1s1hM1 PRO 76 HB3 0.06 -0.00 0.18 -0.04 2.02 2.22 1s1hM1 PRO 76 HG2 0.15 -0.02 0.07 -0.04 2.03 2.18 1s1hM1 PRO 76 HG3 0.08 -0.02 0.09 -0.04 2.03 2.14 1s1hM1 PRO 76 HD2 0.25 0.05 0.17 -0.04 3.68 4.11 1s1hM1 PRO 76 HD3 0.08 0.11 0.18 -0.04 3.65 3.98 1s1hM1 THR 77 H 0.11 0.10 -0.23 -0.55 8.28 7.71 1s1hM1 THR 77 HA -0.46 0.31 1.14 -0.75 4.39 4.62 1s1hM1 THR 77 HB -0.86 -0.13 0.11 -0.04 4.32 3.40 1s1hM1 THR 77 HG23 -0.26 -0.01 -0.20 -0.04 1.22 0.71 1s1hM1 HIS 78 H -0.96 0.06 0.07 -0.55 8.41 7.03 1s1hM1 HIS 78 HA 0.25 0.07 0.40 -0.75 4.63 4.60 1s1hM1 HIS 78 HB2 0.11 0.05 0.02 -0.04 3.26 3.41 1s1hM1 HIS 78 HB3 0.36 -0.01 0.08 -0.04 3.20 3.58 1s1hM1 HIS 78 HD2 -0.50 0.01 0.03 -0.04 6.97 6.46 1s1hM1 HIS 78 HE1 -0.09 -0.03 -0.09 -0.04 7.75 7.50 1s1hM1 TYR 79 H 0.15 0.30 0.05 -0.55 8.29 8.25 1s1hM1 TYR 79 HA -0.05 0.13 0.57 -0.75 4.56 4.45 1s1hM1 TYR 79 HB2 0.01 0.31 0.06 -0.04 3.06 3.40 1s1hM1 TYR 79 HB3 -0.01 -0.29 0.22 -0.04 2.98 2.86 1s1hM1 TYR 79 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.06 1s1hM1 TYR 79 HE2 -0.09 -0.11 -0.07 -0.04 6.85 6.54 1s1hM1 LYS 80 H 0.20 0.13 0.13 -0.55 8.42 8.32 1s1hM1 LYS 80 HA 0.11 0.06 0.49 -0.75 4.32 4.23 1s1hM1 LYS 80 HB2 0.08 -0.02 0.13 -0.04 1.87 2.02 1s1hM1 LYS 80 HB3 0.06 0.00 0.07 -0.04 1.79 1.89 1s1hM1 LYS 80 HG2 0.05 0.02 -0.06 -0.04 1.46 1.43 1s1hM1 LYS 80 HG3 0.06 0.01 0.08 -0.04 1.46 1.56 1s1hM1 LYS 80 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1s1hM1 LYS 80 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1s1hM1 LYS 80 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1s1hM1 LYS 80 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1s1hM1 ILE 81 H 0.15 0.02 -0.15 -0.55 8.25 7.72 1s1hM1 ILE 81 HA 0.08 0.16 0.68 -0.75 4.18 4.34 1s1hM1 ILE 81 HB 0.03 -0.11 0.00 -0.04 1.89 1.77 1s1hM1 ILE 81 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1s1hM1 ILE 81 HG13 0.03 0.17 -0.01 -0.04 1.21 1.36 1s1hM1 ILE 81 HG23 0.04 0.02 -0.05 -0.04 0.93 0.91 1s1hM1 ILE 81 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1s1hM1 PRO 82 HA 0.17 -0.00 0.33 -0.51 4.44 4.43 1s1hM1 PRO 82 HB2 0.16 0.06 -0.01 -0.04 2.28 2.44 1s1hM1 PRO 82 HB3 0.13 -0.02 0.11 -0.04 2.02 2.21 1s1hM1 PRO 82 HG2 0.05 0.04 0.00 -0.04 2.03 2.09 1s1hM1 PRO 82 HG3 0.08 -0.01 0.06 -0.04 2.03 2.12 1s1hM1 PRO 82 HD2 0.05 0.06 0.14 -0.04 3.68 3.90 1s1hM1 PRO 82 HD3 0.07 0.16 0.25 -0.04 3.65 4.09 1s1hM1 ALA 83 H 0.24 0.20 0.24 -0.55 8.40 8.53 1s1hM1 ALA 83 HA 0.03 0.31 0.71 -0.75 4.34 4.64 1s1hM1 ALA 83 HB3 0.28 0.17 -0.18 -0.04 1.41 1.65 1s1hM1 TRP 84 H 0.25 0.51 0.15 -0.55 7.97 8.33 1s1hM1 TRP 84 HA 0.13 0.04 1.06 -0.75 4.62 5.09 1s1hM1 TRP 84 HB2 0.11 0.04 0.22 -0.04 3.23 3.56 1s1hM1 TRP 84 HB3 0.11 0.56 0.21 -0.04 3.23 4.07 1s1hM1 TRP 84 HD1 0.18 0.13 -0.22 -0.04 7.22 7.27 1s1hM1 TRP 84 HE1 0.11 -0.06 -0.06 -0.04 10.20 10.15 1s1hM1 TRP 84 HE3 0.01 -0.00 -0.15 -0.04 7.59 7.41 1s1hM1 TRP 84 HZ2 0.16 0.01 0.04 -0.04 7.44 7.61 1s1hM1 TRP 84 HZ3 -0.03 -0.06 -0.16 -0.04 7.13 6.84 1s1hM1 TRP 84 HH2 0.10 -0.06 -0.24 -0.04 7.19 6.94 1s1hM1 PHE 85 H -0.10 0.34 0.08 -0.55 8.34 8.12 1s1hM1 PHE 85 HA 0.15 -0.04 0.40 -0.75 4.62 4.38 1s1hM1 PHE 85 HB2 0.07 -0.03 0.10 -0.04 3.15 3.26 1s1hM1 PHE 85 HB3 0.10 0.52 0.03 -0.04 3.06 3.66 1s1hM1 PHE 85 HD2 0.07 0.10 -0.56 -0.04 7.28 6.84 1s1hM1 PHE 85 HE2 0.05 -0.03 -0.14 -0.04 7.38 7.22 1s1hM1 PHE 85 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.28 1s1hM1 LEU 86 H 0.21 0.32 0.11 -0.55 8.37 8.46 1s1hM1 LEU 86 HA -0.13 0.15 0.75 -0.75 4.35 4.36 1s1hM1 LEU 86 HB2 -0.07 -0.05 -0.46 -0.04 1.64 1.02 1s1hM1 LEU 86 HB3 -0.00 0.24 -0.02 -0.04 1.64 1.81 1s1hM1 LEU 86 HG -0.13 0.07 0.04 -0.04 1.64 1.58 1s1hM1 LEU 86 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.86 1s1hM1 LEU 86 HD23 -0.08 -0.04 0.03 -0.04 0.89 0.76 1s1hM1 ASN 87 H 0.04 0.10 0.09 -0.55 8.53 8.22 1s1hM1 ASN 87 HA 0.14 0.06 0.32 -0.75 4.76 4.53 1s1hM1 ASN 87 HB2 0.06 -0.03 0.12 -0.04 2.88 2.98 1s1hM1 ASN 87 HB3 0.03 -0.02 0.05 -0.04 2.79 2.80 1s1hM1 ASN 87 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1s1hM1 ASN 87 HD22 0.02 0.00 -0.21 -0.04 7.74 7.52 1s1hM1 ARG 88 H 0.02 0.05 -0.12 -0.55 8.46 7.85 1s1hM1 ARG 88 HA 0.03 0.26 0.81 -0.75 4.34 4.69 1s1hM1 ARG 88 HB2 0.01 -0.06 -0.02 -0.04 1.90 1.79 1s1hM1 ARG 88 HB3 0.01 -0.03 0.24 -0.04 1.80 1.97 1s1hM1 ARG 88 HG2 0.02 0.08 0.11 -0.04 1.67 1.84 1s1hM1 ARG 88 HG3 0.02 -0.06 -0.19 -0.04 1.67 1.40 1s1hM1 ARG 88 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 1s1hM1 ARG 88 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1s1hM1 GLN 89 H 0.01 0.10 0.27 -0.55 8.47 8.31 1s1hM1 GLN 89 HA 0.03 -0.04 0.70 -0.75 4.36 4.30 1s1hM1 GLN 89 HB2 0.03 -0.26 0.12 -0.04 2.15 2.00 1s1hM1 GLN 89 HB3 0.03 -0.11 0.21 -0.04 2.02 2.11 1s1hM1 GLN 89 HG2 0.01 -0.20 0.18 -0.04 2.40 2.34 1s1hM1 GLN 89 HG3 0.00 -0.08 -0.21 -0.04 2.39 2.06 1s1hM1 GLN 89 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 1s1hM1 GLN 89 HE22 0.02 0.01 0.07 -0.04 7.69 7.75 1s1hM1 ASN 90 H -0.09 0.13 0.18 -0.55 8.53 8.20 1s1hM1 ASN 90 HA -0.04 0.00 0.70 -0.75 4.76 4.67 1s1hM1 ASN 90 HB2 -0.06 0.06 0.06 -0.04 2.88 2.90 1s1hM1 ASN 90 HB3 -0.12 -0.06 0.11 -0.04 2.79 2.67 1s1hM1 ASN 90 HD21 -0.30 -0.12 0.12 -0.04 7.03 6.68 1s1hM1 ASN 90 HD22 -0.13 0.14 0.07 -0.04 7.74 7.78 1s1hM1 ASP 91 H -0.01 0.19 0.27 -0.55 8.40 8.31 1s1hM1 ASP 91 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1s1hM1 ASP 91 HB2 -0.00 -0.18 0.14 -0.04 2.71 2.63 1s1hM1 ASP 91 HB3 -0.04 -0.20 0.06 -0.04 2.70 2.48 1s1hM1 ILE 92 H 0.00 0.04 -0.14 -0.55 8.25 7.60 1s1hM1 ILE 92 HA 0.04 0.06 0.55 -0.75 4.18 4.07 1s1hM1 ILE 92 HB 0.01 0.04 0.12 -0.04 1.89 2.02 1s1hM1 ILE 92 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 1s1hM1 ILE 92 HG13 0.04 -0.02 -0.03 -0.04 1.21 1.16 1s1hM1 ILE 92 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 1s1hM1 ILE 92 HD13 0.11 0.02 -0.17 -0.04 0.88 0.80 1s1hM1 THR 93 H 0.03 0.13 0.22 -0.55 8.28 8.11 1s1hM1 THR 93 HA 0.04 0.12 0.40 -0.75 4.39 4.19 1s1hM1 THR 93 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 1s1hM1 THR 93 HG23 0.03 0.04 0.05 -0.04 1.22 1.31 1s1hM1 ASP 94 H 0.02 -0.06 -0.09 -0.55 8.40 7.71 1s1hM1 ASP 94 HA -0.01 0.06 0.37 -0.75 4.63 4.30 1s1hM1 ASP 94 HB2 0.01 -0.03 -0.03 -0.04 2.71 2.62 1s1hM1 ASP 94 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 1s1hM1 GLY 95 H -0.01 0.03 0.11 -0.55 8.43 8.01 1s1hM1 GLY 95 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1s1hM1 GLY 95 HA3 -0.00 0.10 0.63 -0.51 4.01 4.23 1s1hM1 LYS 96 H 0.01 0.06 0.14 -0.55 8.42 8.08 1s1hM1 LYS 96 HA 0.06 -0.02 0.33 -0.75 4.32 3.94 1s1hM1 LYS 96 HB2 0.07 0.03 0.07 -0.04 1.87 2.00 1s1hM1 LYS 96 HB3 0.37 0.01 -0.02 -0.04 1.79 2.10 1s1hM1 LYS 96 HG2 0.08 0.00 0.04 -0.04 1.46 1.53 1s1hM1 LYS 96 HG3 0.03 -0.05 0.10 -0.04 1.46 1.50 1s1hM1 LYS 96 HD2 -0.07 0.02 0.01 -0.04 1.69 1.60 1s1hM1 LYS 96 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1s1hM1 LYS 96 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 1s1hM1 LYS 96 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1s1hM1 ASP 97 H -0.25 0.10 0.11 -0.55 8.40 7.81 1s1hM1 ASP 97 HA -0.09 0.35 1.03 -0.75 4.63 5.17 1s1hM1 ASP 97 HB2 -0.54 -0.09 0.21 -0.04 2.71 2.25 1s1hM1 ASP 97 HB3 -0.36 -0.06 0.07 -0.04 2.70 2.30 1s1hM1 TYR 98 H -0.18 0.35 -0.00 -0.55 8.29 7.90 1s1hM1 TYR 98 HA -0.09 0.21 0.93 -0.75 4.56 4.86 1s1hM1 TYR 98 HB2 -0.21 -0.08 0.01 -0.04 3.06 2.74 1s1hM1 TYR 98 HB3 -0.23 0.18 0.06 -0.04 2.98 2.94 1s1hM1 TYR 98 HD2 -0.07 -0.02 -0.08 -0.04 7.15 6.94 1s1hM1 TYR 98 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 1s1hM1 HIS 99 H -0.02 0.33 0.09 -0.55 8.41 8.26 1s1hM1 HIS 99 HA -0.01 0.07 0.40 -0.75 4.63 4.34 1s1hM1 HIS 99 HB2 -0.31 0.03 -0.06 -0.04 3.26 2.88 1s1hM1 HIS 99 HB3 -0.10 0.08 0.08 -0.04 3.20 3.22 1s1hM1 HIS 99 HD2 -0.08 -0.07 0.07 -0.04 6.97 6.85 1s1hM1 HIS 99 HE1 -0.03 -0.07 -0.07 -0.04 7.75 7.53 1s1hM1 THR 100 H 0.16 0.07 0.05 -0.55 8.28 8.02 1s1hM1 THR 100 HA 0.31 0.89 0.47 -0.75 4.39 5.30 1s1hM1 THR 100 HB 0.32 -0.10 0.38 -0.04 4.32 4.88 1s1hM1 THR 100 HG23 0.14 -0.03 -0.02 -0.04 1.22 1.27 1s1hM1 LEU 101 H 0.17 0.29 0.18 -0.55 8.37 8.46 1s1hM1 LEU 101 HA 0.08 0.23 0.85 -0.75 4.35 4.76 1s1hM1 LEU 101 HB2 0.13 0.06 0.06 -0.04 1.64 1.85 1s1hM1 LEU 101 HB3 0.11 -0.19 0.01 -0.04 1.64 1.53 1s1hM1 LEU 101 HG 0.38 0.24 -0.08 -0.04 1.64 2.14 1s1hM1 LEU 101 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.03 1s1hM1 LEU 101 HD23 0.31 -0.02 -0.43 -0.04 0.89 0.71 1s1hM1 ALA 102 H 0.02 0.09 0.21 -0.55 8.40 8.16 1s1hM1 ALA 102 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1s1hM1 ALA 102 HB3 0.03 0.07 0.19 -0.04 1.41 1.66 1s1hM1 ASN 103 H 0.01 0.27 0.22 -0.55 8.53 8.49 1s1hM1 ASN 103 HA 0.00 0.10 0.47 -0.75 4.76 4.59 1s1hM1 ASN 103 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 1s1hM1 ASN 103 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 1s1hM1 ASN 103 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 1s1hM1 ASN 103 HD22 0.00 0.05 0.06 -0.04 7.74 7.82 1s1hM1 ASN 104 H 0.02 -0.01 -0.14 -0.55 8.53 7.85 1s1hM1 ASN 104 HA 0.02 0.08 0.31 -0.75 4.76 4.41 1s1hM1 ASN 104 HB2 0.03 -0.12 0.16 -0.04 2.88 2.91 1s1hM1 ASN 104 HB3 0.04 0.30 0.10 -0.04 2.79 3.18 1s1hM1 ASN 104 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1s1hM1 ASN 104 HD22 0.05 0.10 0.05 -0.04 7.74 7.90 1s1hM1 VAL 105 H 0.04 0.26 -0.67 -0.55 8.24 7.31 1s1hM1 VAL 105 HA 0.05 0.07 0.27 -0.75 4.13 3.77 1s1hM1 VAL 105 HB 0.04 0.15 -0.09 -0.04 2.12 2.18 1s1hM1 VAL 105 HG13 0.07 0.02 -0.26 -0.04 0.97 0.76 1s1hM1 VAL 105 HG23 0.09 0.11 -0.86 -0.04 0.95 0.24 1s1hM1 GLU 106 H 0.02 0.20 -0.03 -0.55 8.60 8.24 1s1hM1 GLU 106 HA 0.03 0.06 0.25 -0.75 4.29 3.87 1s1hM1 GLU 106 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1s1hM1 GLU 106 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1s1hM1 GLU 106 HG2 0.01 0.02 0.03 -0.04 2.34 2.37 1s1hM1 GLU 106 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1s1hM1 SER 107 H 0.02 0.45 -0.21 -0.55 8.46 8.17 1s1hM1 SER 107 HA 0.01 0.00 0.33 -0.75 4.49 4.09 1s1hM1 SER 107 HB2 0.01 0.08 0.01 -0.04 3.95 4.02 1s1hM1 SER 107 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1s1hM1 LYS 108 H 0.03 0.11 -0.74 -0.55 8.42 7.26 1s1hM1 LYS 108 HA 0.02 -0.07 0.18 -0.75 4.32 3.69 1s1hM1 LYS 108 HB2 0.04 0.22 0.10 -0.04 1.87 2.19 1s1hM1 LYS 108 HB3 0.04 0.21 0.20 -0.04 1.79 2.21 1s1hM1 LYS 108 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1s1hM1 LYS 108 HG3 0.03 -0.07 0.04 -0.04 1.46 1.41 1s1hM1 LYS 108 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1s1hM1 LYS 108 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1s1hM1 LYS 108 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1s1hM1 LYS 108 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1s1hM1 LEU 109 HA -0.01 0.08 -0.38 -0.75 4.35 3.28 1s1hM1 LEU 109 HB2 -0.01 -0.52 0.17 -0.04 1.64 1.23 1s1hM1 LEU 109 HB3 0.06 -0.25 -0.25 -0.04 1.64 1.16 1s1hM1 LEU 109 HG 0.02 -0.32 0.02 -0.04 1.64 1.32 1s1hM1 LEU 109 HD13 -0.00 -0.12 -2.00 -0.04 0.93 -1.23 1s1hM1 LEU 109 HD23 0.10 -0.22 -0.10 -0.04 0.89 0.63 1s1hM1 ARG 110 H 0.01 0.06 -0.03 -0.55 8.46 7.95 1s1hM1 ARG 110 HA -0.02 -0.03 0.30 -0.75 4.34 3.84 1s1hM1 ARG 110 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.90 1s1hM1 ARG 110 HB3 -0.00 0.01 0.11 -0.04 1.80 1.89 1s1hM1 ARG 110 HG2 -0.02 -0.00 -0.36 -0.04 1.67 1.25 1s1hM1 ARG 110 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.57 1s1hM1 ARG 110 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1s1hM1 ARG 110 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1s1hM1 ASP 111 HA -0.01 -0.02 0.27 -0.75 4.63 4.11 1s1hM1 ASP 111 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 1s1hM1 ASP 111 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.61 1s1hM1 ASP 112 HA -0.01 -0.02 0.25 -0.75 4.63 4.10 1s1hM1 ASP 112 HB2 -0.02 0.18 0.31 -0.04 2.71 3.15 1s1hM1 ASP 112 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.64 1s1hM1 LEU 113 H -0.07 0.52 -0.12 -0.55 8.37 8.15 1s1hM1 LEU 113 HA -0.32 -0.07 0.17 -0.75 4.35 3.37 1s1hM1 LEU 113 HB2 -0.15 0.14 0.15 -0.04 1.64 1.74 1s1hM1 LEU 113 HB3 -0.37 -0.06 0.01 -0.04 1.64 1.18 1s1hM1 LEU 113 HG -0.23 -0.11 0.02 -0.04 1.64 1.28 1s1hM1 LEU 113 HD13 -0.05 0.06 0.15 -0.04 0.93 1.04 1s1hM1 LEU 113 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 1s1hM1 GLU 114 H -0.06 0.47 -0.20 -0.55 8.60 8.26 1s1hM1 GLU 114 HA -0.01 0.00 0.24 -0.75 4.29 3.77 1s1hM1 GLU 114 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1s1hM1 GLU 114 HB3 -0.00 0.10 0.09 -0.04 1.99 2.13 1s1hM1 GLU 114 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.24 1s1hM1 GLU 114 HG3 0.04 -0.02 0.04 -0.04 2.34 2.35 1s1hM1 ARG 115 H -0.01 0.71 -0.14 -0.55 8.46 8.47 1s1hM1 ARG 115 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1s1hM1 ARG 115 HB2 0.00 0.08 0.19 -0.04 1.90 2.14 1s1hM1 ARG 115 HB3 0.01 -0.12 0.04 -0.04 1.80 1.69 1s1hM1 ARG 115 HG2 0.01 -0.11 0.02 -0.04 1.67 1.54 1s1hM1 ARG 115 HG3 -0.00 0.54 0.10 -0.04 1.67 2.27 1s1hM1 ARG 115 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.93 1s1hM1 ARG 115 HD3 -0.00 -0.02 -0.14 -0.04 3.22 3.02 1s1hM1 LEU 116 H 0.00 0.64 0.02 -0.55 8.37 8.48 1s1hM1 LEU 116 HA 0.04 -0.11 0.28 -0.75 4.35 3.81 1s1hM1 LEU 116 HB2 0.05 0.21 0.03 -0.04 1.64 1.88 1s1hM1 LEU 116 HB3 0.13 -0.17 -0.13 -0.04 1.64 1.43 1s1hM1 LEU 116 HG 0.12 -0.01 -0.09 -0.04 1.64 1.61 1s1hM1 LEU 116 HD13 0.05 -0.06 -0.02 -0.04 0.93 0.86 1s1hM1 LEU 116 HD23 0.02 0.10 0.03 -0.04 0.89 1.00 1s1hM1 LYS 117 H 0.05 0.41 -0.45 -0.55 8.42 7.88 1s1hM1 LYS 117 HA 0.22 -0.03 0.48 -0.75 4.32 4.24 1s1hM1 LYS 117 HB2 0.20 0.17 0.19 -0.04 1.87 2.39 1s1hM1 LYS 117 HB3 0.80 -0.09 -0.03 -0.04 1.79 2.42 1s1hM1 LYS 117 HG2 0.40 0.02 0.07 -0.04 1.46 1.91 1s1hM1 LYS 117 HG3 -0.01 0.19 0.10 -0.04 1.46 1.70 1s1hM1 LYS 117 HD2 -0.10 -0.04 -0.16 -0.04 1.69 1.36 1s1hM1 LYS 117 HD3 -0.34 -0.05 -0.05 -0.04 1.68 1.21 1s1hM1 LYS 117 HE2 -0.24 -0.06 -0.13 -0.04 2.99 2.52 1s1hM1 LYS 117 HE3 -0.33 -0.03 -0.07 -0.04 2.99 2.52 1s1hM1 LYS 118 H 0.07 0.52 0.05 -0.55 8.42 8.50 1s1hM1 LYS 118 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 1s1hM1 LYS 118 HB2 0.03 0.04 0.18 -0.04 1.87 2.07 1s1hM1 LYS 118 HB3 0.02 -0.11 0.01 -0.04 1.79 1.66 1s1hM1 LYS 118 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 1s1hM1 LYS 118 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 1s1hM1 LYS 118 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1s1hM1 LYS 118 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 1s1hM1 LYS 118 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1s1hM1 LYS 118 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1s1hM1 ILE 119 H 0.03 0.58 -0.06 -0.55 8.25 8.25 1s1hM1 ILE 119 HA 0.01 0.00 0.57 -0.75 4.18 4.00 1s1hM1 ILE 119 HB 0.01 -0.18 0.11 -0.04 1.89 1.79 1s1hM1 ILE 119 HG12 0.03 0.38 0.22 -0.04 1.49 2.08 1s1hM1 ILE 119 HG13 0.03 0.02 -0.02 -0.04 1.21 1.20 1s1hM1 ILE 119 HG23 0.01 0.01 0.03 -0.04 0.93 0.95 1s1hM1 ILE 119 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 1s1hM1 ARG 120 H 0.00 0.06 0.17 -0.55 8.46 8.14 1s1hM1 ARG 120 HA -0.01 0.16 0.24 -0.75 4.34 3.98 1s1hM1 ARG 120 HB2 0.01 -0.08 0.07 -0.04 1.90 1.85 1s1hM1 ARG 120 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1s1hM1 ARG 120 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1s1hM1 ARG 120 HG3 -0.00 0.08 0.07 -0.04 1.67 1.77 1s1hM1 ARG 120 HD2 -0.00 -0.04 0.19 -0.04 3.22 3.33 1s1hM1 ARG 120 HD3 0.00 -0.04 0.09 -0.04 3.22 3.22 1s1hM1 ALA 121 H 0.02 -0.05 -0.68 -0.55 8.40 7.14 1s1hM1 ALA 121 HA 0.03 -0.08 0.28 -0.75 4.34 3.82 1s1hM1 ALA 121 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1s1hM1 HIS 122 H 0.09 0.11 0.21 -0.55 8.41 8.27 1s1hM1 HIS 122 HA -0.12 0.18 0.44 -0.75 4.63 4.37 1s1hM1 HIS 122 HB2 -0.09 0.02 0.17 -0.04 3.26 3.33 1s1hM1 HIS 122 HB3 -0.09 -0.03 0.11 -0.04 3.20 3.15 1s1hM1 HIS 122 HD2 -0.17 0.03 -0.18 -0.04 6.97 6.60 1s1hM1 HIS 122 HE1 -0.26 0.00 0.00 -0.04 7.75 7.45 1s1hM1 ARG 123 H 0.06 0.03 -0.13 -0.55 8.46 7.87 1s1hM1 ARG 123 HA -0.01 0.10 0.30 -0.75 4.34 3.98 1s1hM1 ARG 123 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1s1hM1 ARG 123 HB3 0.06 -0.02 0.01 -0.04 1.80 1.81 1s1hM1 ARG 123 HG2 0.09 0.05 -0.18 -0.04 1.67 1.59 1s1hM1 ARG 123 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1s1hM1 ARG 123 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1s1hM1 ARG 123 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.19 1s1hM1 GLY 124 H 0.06 0.14 -0.53 -0.55 8.43 7.56 1s1hM1 GLY 124 HA2 0.45 -0.03 0.23 -0.51 4.01 4.16 1s1hM1 GLY 124 HA3 0.15 0.51 -0.16 -0.51 4.01 4.00 1s1hM1 ILE 125 H -0.10 0.33 -0.12 -0.55 8.25 7.81 1s1hM1 ILE 125 HA 0.09 0.05 0.38 -0.75 4.18 3.95 1s1hM1 ILE 125 HB -0.24 0.14 0.14 -0.04 1.89 1.90 1s1hM1 ILE 125 HG12 -0.41 -0.08 0.02 -0.04 1.49 0.98 1s1hM1 ILE 125 HG13 0.11 0.02 0.09 -0.04 1.21 1.39 1s1hM1 ILE 125 HG23 -1.04 0.13 0.01 -0.04 0.93 -0.01 1s1hM1 ILE 125 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 1s1hM1 ARG 126 H -0.28 0.54 -0.23 -0.55 8.46 7.94 1s1hM1 ARG 126 HA -0.31 -0.05 0.30 -0.75 4.34 3.53 1s1hM1 ARG 126 HB2 -0.24 0.14 0.01 -0.04 1.90 1.76 1s1hM1 ARG 126 HB3 -0.15 0.06 -0.24 -0.04 1.80 1.43 1s1hM1 ARG 126 HG2 -0.29 0.31 0.03 -0.04 1.67 1.69 1s1hM1 ARG 126 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 1s1hM1 ARG 126 HD2 -0.56 -0.06 -0.06 -0.04 3.22 2.50 1s1hM1 ARG 126 HD3 -0.58 -0.06 -0.04 -0.04 3.22 2.51 1s1hM1 HIS 127 H 0.03 0.33 -0.49 -0.55 8.41 7.73 1s1hM1 HIS 127 HA 0.01 0.02 0.45 -0.75 4.63 4.36 1s1hM1 HIS 127 HB2 0.06 0.30 0.20 -0.04 3.26 3.78 1s1hM1 HIS 127 HB3 -0.09 -0.05 -0.02 -0.04 3.20 2.99 1s1hM1 HIS 127 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 1s1hM1 HIS 127 HE1 0.01 -0.10 -0.12 -0.04 7.75 7.48 1s1hM1 PHE 128 H 0.47 0.35 -0.03 -0.55 8.34 8.57 1s1hM1 PHE 128 HA 0.13 0.02 0.32 -0.75 4.62 4.34 1s1hM1 PHE 128 HB2 0.26 0.06 0.19 -0.04 3.15 3.61 1s1hM1 PHE 128 HB3 0.18 -0.05 -0.03 -0.04 3.06 3.12 1s1hM1 PHE 128 HD2 0.08 0.07 0.03 -0.04 7.28 7.42 1s1hM1 PHE 128 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 1s1hM1 PHE 128 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 1s1hM1 TRP 129 H 0.58 0.69 -0.04 -0.55 7.97 8.66 1s1hM1 TRP 129 HA 0.06 -0.03 0.31 -0.75 4.62 4.21 1s1hM1 TRP 129 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.23 1s1hM1 TRP 129 HB3 0.01 -0.07 0.01 -0.04 3.23 3.14 1s1hM1 TRP 129 HD1 0.08 0.01 0.06 -0.04 7.22 7.33 1s1hM1 TRP 129 HE1 -0.04 -0.02 -0.00 -0.04 10.20 10.10 1s1hM1 TRP 129 HE3 -0.00 0.00 -0.03 -0.04 7.59 7.51 1s1hM1 TRP 129 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.35 1s1hM1 TRP 129 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 1s1hM1 TRP 129 HH2 0.00 -0.04 -0.01 -0.04 7.19 7.10 1s1hM1 GLY 130 H 0.19 0.41 -0.50 -0.55 8.43 7.98 1s1hM1 GLY 130 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 1s1hM1 GLY 130 HA3 0.08 0.03 0.53 -0.51 4.01 4.14 1s1hM1 LEU 131 H 0.12 0.25 -0.00 -0.55 8.37 8.20 1s1hM1 LEU 131 HA 0.07 0.19 0.76 -0.75 4.35 4.61 1s1hM1 LEU 131 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.61 1s1hM1 LEU 131 HB3 0.07 -0.10 0.07 -0.04 1.64 1.64 1s1hM1 LEU 131 HG 0.34 0.02 -0.22 -0.04 1.64 1.73 1s1hM1 LEU 131 HD13 0.31 -0.02 -0.03 -0.04 0.93 1.14 1s1hM1 LEU 131 HD23 0.12 0.03 -0.15 -0.04 0.89 0.85 1s1hM1 ARG 132 H 0.02 0.11 0.10 -0.55 8.46 8.14 1s1hM1 ARG 132 HA -0.02 0.06 0.38 -0.75 4.34 4.01 1s1hM1 ARG 132 HB2 0.01 0.07 0.07 -0.04 1.90 2.00 1s1hM1 ARG 132 HB3 -0.00 -0.23 -0.00 -0.04 1.80 1.53 1s1hM1 ARG 132 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1s1hM1 ARG 132 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1s1hM1 ARG 132 HD2 0.02 0.03 0.10 -0.04 3.22 3.33 1s1hM1 ARG 132 HD3 0.02 0.08 0.02 -0.04 3.22 3.29 1s1hM1 VAL 133 H -0.07 0.14 0.19 -0.55 8.24 7.95 1s1hM1 VAL 133 HA -0.10 0.18 0.59 -0.75 4.13 4.04 1s1hM1 VAL 133 HB -0.09 -0.07 0.09 -0.04 2.12 2.01 1s1hM1 VAL 133 HG13 -0.08 -0.00 -0.09 -0.04 0.97 0.75 1s1hM1 VAL 133 HG23 -0.37 0.04 0.00 -0.04 0.95 0.59 1s1hM1 ARG 134 H -0.03 0.04 -0.01 -0.55 8.46 7.90 1s1hM1 ARG 134 HA -0.02 0.08 0.12 -0.75 4.34 3.77 1s1hM1 ARG 134 HB2 -0.00 -0.06 -0.04 -0.04 1.90 1.75 1s1hM1 ARG 134 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 1s1hM1 ARG 134 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 1s1hM1 ARG 134 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.61 1s1hM1 ARG 134 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1s1hM1 ARG 134 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1s1hM1 GLY 135 H -0.02 0.05 -0.61 -0.55 8.43 7.30 1s1hM1 GLY 135 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 1s1hM1 GLY 135 HA3 -0.03 0.18 0.80 -0.51 4.01 4.45 1s1hM1 GLN 136 H 0.00 -0.10 -0.08 -0.55 8.47 7.75 1s1hM1 GLN 136 HA 0.08 0.18 0.68 -0.75 4.36 4.55 1s1hM1 GLN 136 HB2 0.04 0.03 -0.04 -0.04 2.15 2.14 1s1hM1 GLN 136 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 1s1hM1 GLN 136 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 1s1hM1 GLN 136 HG3 0.03 0.00 -0.14 -0.04 2.39 2.24 1s1hM1 GLN 136 HE21 0.03 0.00 -0.09 -0.04 6.97 6.87 1s1hM1 GLN 136 HE22 0.01 0.07 -0.26 -0.04 7.69 7.47 1s1hM1 HIS 137 H 0.27 0.11 0.10 -0.55 8.41 8.34 1s1hM1 HIS 137 HA 0.01 0.07 0.44 -0.75 4.63 4.39 1s1hM1 HIS 137 HB2 0.00 0.04 0.13 -0.04 3.26 3.40 1s1hM1 HIS 137 HB3 0.01 -0.17 0.03 -0.04 3.20 3.03 1s1hM1 HIS 137 HD2 0.00 -0.03 0.02 -0.04 6.97 6.92 1s1hM1 HIS 137 HE1 -0.00 0.04 -0.00 -0.04 7.75 7.74 1s1hM1 THR 138 H 0.01 0.13 0.20 -0.55 8.28 8.08 1s1hM1 THR 138 HA 0.05 0.14 0.49 -0.75 4.39 4.32 1s1hM1 THR 138 HB 0.05 0.04 0.03 -0.04 4.32 4.41 1s1hM1 THR 138 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1s1hM1 LYS 139 H 0.09 -0.01 -0.05 -0.55 8.42 7.90 1s1hM1 LYS 139 HA 0.05 0.09 0.36 -0.75 4.32 4.07 1s1hM1 LYS 139 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 1s1hM1 LYS 139 HB3 0.09 -0.05 0.05 -0.04 1.79 1.84 1s1hM1 LYS 139 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.43 1s1hM1 LYS 139 HG3 0.04 -0.00 -0.20 -0.04 1.46 1.25 1s1hM1 LYS 139 HD2 0.03 0.04 0.10 -0.04 1.69 1.83 1s1hM1 LYS 139 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 1s1hM1 LYS 139 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1s1hM1 LYS 139 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 1s1hM1 THR 140 H 0.08 0.13 -0.28 -0.55 8.28 7.67 1s1hM1 THR 140 HA 0.03 0.24 0.93 -0.75 4.39 4.83 1s1hM1 THR 140 HB 0.01 -0.08 0.11 -0.04 4.32 4.32 1s1hM1 THR 140 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1s1hM1 THR 141 H 0.02 0.13 0.14 -0.55 8.28 8.02 1s1hM1 THR 141 HA 0.01 -0.03 0.35 -0.75 4.39 3.97 1s1hM1 THR 141 HB 0.03 0.25 0.07 -0.04 4.32 4.63 1s1hM1 THR 141 HG23 0.01 -0.01 0.11 -0.04 1.22 1.29 1s1hM1 GLY 142 H 0.02 0.08 -0.20 -0.55 8.43 7.78 1s1hM1 GLY 142 HA2 0.03 0.16 0.58 -0.51 4.01 4.27 1s1hM1 GLY 142 HA3 0.03 0.12 0.22 -0.51 4.01 3.87 1s1hM1 ARG 143 H 0.02 -0.03 -0.10 -0.55 8.46 7.79 1s1hM1 ARG 143 HA 0.01 0.13 0.13 -0.75 4.34 3.86 1s1hM1 ARG 143 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1s1hM1 ARG 143 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1s1hM1 ARG 143 HG2 0.01 0.07 -0.00 -0.04 1.67 1.70 1s1hM1 ARG 143 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1s1hM1 ARG 143 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1s1hM1 ARG 143 HD3 0.01 -0.06 -0.12 -0.04 3.22 3.00 1s1hM1 ARG 144 H 0.01 0.04 -0.43 -0.55 8.46 7.53 1s1hM1 ARG 144 HA 0.01 0.03 0.27 -0.75 4.34 3.90 1s1hM1 ARG 144 HB2 0.01 -0.06 0.04 -0.04 1.90 1.85 1s1hM1 ARG 144 HB3 0.01 0.05 0.00 -0.04 1.80 1.82 1s1hM1 ARG 144 HG2 0.01 0.05 -0.16 -0.04 1.67 1.53 1s1hM1 ARG 144 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.60 1s1hM1 ARG 144 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1s1hM1 ARG 144 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 1s1hM1 ARG 145 H 0.02 0.24 -0.31 -0.55 8.46 7.86 1s1hM1 ARG 145 HA 0.01 0.05 0.26 -0.75 4.34 3.91 1s1hM1 ARG 145 HB2 0.01 -0.16 -0.00 -0.04 1.90 1.70 1s1hM1 ARG 145 HB3 0.02 0.13 0.07 -0.04 1.80 1.99 1s1hM1 ARG 145 HG2 0.01 -0.08 -0.46 -0.04 1.67 1.10 1s1hM1 ARG 145 HG3 0.02 0.16 -0.07 -0.04 1.67 1.74 1s1hM1 ARG 145 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1s1hM1 ARG 145 HD3 -0.01 -0.20 -0.08 -0.04 3.22 2.89