============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 56.500 2.892 33.398 -99.200 -91.000 PHE 8 1.000 48.971 3.709 36.053 -99.200 -91.000 PHE 22 1.000 50.141 0.530 39.715 -99.200 -91.000 PHE 25 1.000 48.435 -9.545 43.330 -99.200 -91.000 PHE 36 1.000 46.189 -1.401 35.613 -99.200 -91.000 PHE 46 1.000 41.696 0.188 23.168 -99.200 -91.000 TYR 48 0.840 44.517 2.211 32.414 -99.200 -91.000 PHE 53 1.000 45.305 7.922 39.254 -99.200 -91.000 HIS 54 0.900 37.290 9.262 37.638 -99.200 -91.000 PHE 60 1.000 37.028 4.435 49.790 -99.200 -91.000 PHE 67 1.000 40.998 4.010 27.737 -99.200 -91.000 HIS 70 0.900 40.314 11.922 28.466 -99.200 -91.000 TYR 79 0.840 39.693 -9.134 27.741 -99.200 -91.000 PHE 83 1.000 37.321 -7.231 32.112 -99.200 -91.000 PHE 88 1.000 33.420 -10.569 42.832 -99.200 -91.000 HIS 92 0.900 38.623 -4.636 47.597 -99.200 -91.000 PHE 112 1.000 43.530 2.801 37.554 -99.200 -91.000 PHE 113 1.000 38.575 0.368 44.009 -99.200 -91.000 TRP 121 1.040 33.257 -0.148 53.300 -99.200 -91.000 TRP6 121 1.020 32.905 0.706 51.151 -99.200 -91.000 HIS 126 0.900 34.245 -2.052 43.594 -99.200 -91.000 PHE 129 1.000 43.462 -4.746 38.438 -99.200 -91.000 PHE 145 1.000 48.772 18.028 45.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmkA1 MET 1 HA 0.01 -0.08 0.12 -0.75 4.52 3.82 1nmkA1 MET 1 HB2 0.01 -0.03 0.09 -0.04 2.15 2.19 1nmkA1 MET 1 HB3 0.01 -0.03 0.05 -0.04 2.03 2.03 1nmkA1 MET 1 HG2 0.02 0.09 -0.16 -0.04 2.63 2.54 1nmkA1 MET 1 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.49 1nmkA1 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1nmkA1 VAL 2 H 0.02 0.04 0.06 -0.55 8.24 7.80 1nmkA1 VAL 2 HA 0.03 0.00 0.67 -0.75 4.13 4.07 1nmkA1 VAL 2 HB 0.02 -0.04 0.14 -0.04 2.12 2.19 1nmkA1 VAL 2 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 1nmkA1 VAL 2 HG23 0.02 0.02 0.05 -0.04 0.95 1.01 1nmkA1 ASN 3 H 0.05 0.04 0.18 -0.55 8.53 8.24 1nmkA1 ASN 3 HA 0.05 0.05 0.58 -0.75 4.76 4.68 1nmkA1 ASN 3 HB2 0.07 -0.08 0.18 -0.04 2.88 3.00 1nmkA1 ASN 3 HB3 0.05 0.28 0.22 -0.04 2.79 3.29 1nmkA1 ASN 3 HD21 0.18 -0.09 0.03 -0.04 7.03 7.11 1nmkA1 ASN 3 HD22 0.23 0.02 -0.00 -0.04 7.74 7.95 1nmkA1 PRO 4 HA 0.03 0.14 0.58 -0.51 4.44 4.68 1nmkA1 PRO 4 HB2 0.04 -0.01 -0.07 -0.04 2.28 2.20 1nmkA1 PRO 4 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1nmkA1 PRO 4 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 1nmkA1 PRO 4 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1nmkA1 PRO 4 HD2 0.04 0.13 0.35 -0.04 3.68 4.15 1nmkA1 PRO 4 HD3 0.04 0.20 0.28 -0.04 3.65 4.12 1nmkA1 THR 5 H 0.05 0.29 0.28 -0.55 8.28 8.35 1nmkA1 THR 5 HA 0.04 0.35 1.13 -0.75 4.39 5.16 1nmkA1 THR 5 HB 0.05 0.09 0.28 -0.04 4.32 4.70 1nmkA1 THR 5 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.10 1nmkA1 VAL 6 H 0.13 0.43 0.33 -0.55 8.24 8.58 1nmkA1 VAL 6 HA 0.15 0.19 1.17 -0.75 4.13 4.90 1nmkA1 VAL 6 HB 0.06 0.14 0.21 -0.04 2.12 2.49 1nmkA1 VAL 6 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.88 1nmkA1 VAL 6 HG23 0.26 -0.01 -0.14 -0.04 0.95 1.02 1nmkA1 PHE 7 H -0.08 0.54 0.38 -0.55 8.34 8.63 1nmkA1 PHE 7 HA -0.02 0.23 1.10 -0.75 4.62 5.17 1nmkA1 PHE 7 HB2 0.00 0.04 -0.02 -0.04 3.15 3.13 1nmkA1 PHE 7 HB3 0.01 -0.04 -0.26 -0.04 3.06 2.73 1nmkA1 PHE 7 HD2 0.07 0.02 -0.42 -0.04 7.28 6.91 1nmkA1 PHE 7 HE2 0.06 0.02 -0.31 -0.04 7.38 7.11 1nmkA1 PHE 7 HZ 0.04 0.06 -0.26 -0.04 7.32 7.13 1nmkA1 PHE 8 H 0.23 0.64 0.40 -0.55 8.34 9.05 1nmkA1 PHE 8 HA -0.05 0.25 1.02 -0.75 4.62 5.08 1nmkA1 PHE 8 HB2 0.23 -0.07 0.12 -0.04 3.15 3.39 1nmkA1 PHE 8 HB3 0.20 0.03 -0.09 -0.04 3.06 3.16 1nmkA1 PHE 8 HD2 0.26 0.11 -0.08 -0.04 7.28 7.53 1nmkA1 PHE 8 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.20 1nmkA1 PHE 8 HZ -0.89 0.00 -0.13 -0.04 7.32 6.26 1nmkA1 ASP 9 H 0.23 0.83 0.30 -0.55 8.40 9.21 1nmkA1 ASP 9 HA 0.22 0.17 0.94 -0.75 4.63 5.20 1nmkA1 ASP 9 HB2 0.21 -0.04 0.16 -0.04 2.71 2.99 1nmkA1 ASP 9 HB3 0.14 0.02 -0.03 -0.04 2.70 2.80 1nmkA1 ILE 10 H 0.14 0.82 0.37 -0.55 8.25 9.03 1nmkA1 ILE 10 HA 0.14 0.27 0.94 -0.75 4.18 4.77 1nmkA1 ILE 10 HB 0.09 -0.06 0.10 -0.04 1.89 1.98 1nmkA1 ILE 10 HG12 0.20 0.05 -0.09 -0.04 1.49 1.62 1nmkA1 ILE 10 HG13 0.13 -0.02 -0.13 -0.04 1.21 1.15 1nmkA1 ILE 10 HG23 0.08 0.01 -0.15 -0.04 0.93 0.83 1nmkA1 ILE 10 HD13 0.37 -0.00 -0.23 -0.04 0.88 0.98 1nmkA1 ALA 11 H 0.08 0.69 0.39 -0.55 8.40 9.01 1nmkA1 ALA 11 HA 0.03 0.19 0.82 -0.75 4.34 4.64 1nmkA1 ALA 11 HB3 0.03 -0.02 -0.32 -0.04 1.41 1.06 1nmkA1 VAL 12 H -0.02 0.86 0.17 -0.55 8.24 8.70 1nmkA1 VAL 12 HA -0.11 0.29 0.95 -0.75 4.13 4.51 1nmkA1 VAL 12 HB -0.10 0.05 0.11 -0.04 2.12 2.14 1nmkA1 VAL 12 HG13 -0.58 0.00 -0.13 -0.04 0.97 0.22 1nmkA1 VAL 12 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71 1nmkA1 ASP 13 H -0.08 0.68 0.26 -0.55 8.40 8.71 1nmkA1 ASP 13 HA -0.04 0.01 0.37 -0.75 4.63 4.22 1nmkA1 ASP 13 HB2 -0.07 0.11 -0.03 -0.04 2.71 2.68 1nmkA1 ASP 13 HB3 -0.04 0.02 0.29 -0.04 2.70 2.93 1nmkA1 GLY 14 H -0.01 0.06 -0.42 -0.55 8.43 7.52 1nmkA1 GLY 14 HA2 0.00 -0.03 0.18 -0.51 4.01 3.66 1nmkA1 GLY 14 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 1nmkA1 GLU 15 H -0.02 0.61 -0.51 -0.55 8.60 8.14 1nmkA1 GLU 15 HA 0.01 0.19 0.85 -0.75 4.29 4.58 1nmkA1 GLU 15 HB2 -0.01 0.12 0.13 -0.04 2.09 2.29 1nmkA1 GLU 15 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 1nmkA1 GLU 15 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.23 1nmkA1 GLU 15 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1nmkA1 PRO 16 HA 0.04 0.03 0.37 -0.51 4.44 4.37 1nmkA1 PRO 16 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 1nmkA1 PRO 16 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 1nmkA1 PRO 16 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1nmkA1 PRO 16 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1nmkA1 PRO 16 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1nmkA1 PRO 16 HD3 0.01 0.26 0.32 -0.04 3.65 4.20 1nmkA1 LEU 17 H 0.05 0.61 0.48 -0.55 8.37 8.96 1nmkA1 LEU 17 HA 0.04 0.20 0.94 -0.75 4.35 4.78 1nmkA1 LEU 17 HB2 0.05 -0.00 -0.09 -0.04 1.64 1.56 1nmkA1 LEU 17 HB3 0.06 0.01 -0.01 -0.04 1.64 1.65 1nmkA1 LEU 17 HG 0.05 -0.06 -0.19 -0.04 1.64 1.40 1nmkA1 LEU 17 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 1nmkA1 LEU 17 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 1nmkA1 GLY 18 H 0.06 0.31 0.35 -0.55 8.43 8.61 1nmkA1 GLY 18 HA2 0.03 0.04 0.33 -0.51 4.01 3.91 1nmkA1 GLY 18 HA3 0.03 0.13 0.63 -0.51 4.01 4.29 1nmkA1 ARG 19 H 0.02 0.18 0.21 -0.55 8.46 8.32 1nmkA1 ARG 19 HA 0.13 0.37 1.10 -0.75 4.34 5.20 1nmkA1 ARG 19 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 1nmkA1 ARG 19 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1nmkA1 ARG 19 HG2 0.01 -0.06 -0.35 -0.04 1.67 1.23 1nmkA1 ARG 19 HG3 0.22 0.10 -0.09 -0.04 1.67 1.85 1nmkA1 ARG 19 HD2 -0.15 -0.02 -0.10 -0.04 3.22 2.91 1nmkA1 ARG 19 HD3 -0.28 -0.01 -0.16 -0.04 3.22 2.73 1nmkA1 VAL 20 H 0.09 0.67 0.44 -0.55 8.24 8.89 1nmkA1 VAL 20 HA -0.15 0.19 1.06 -0.75 4.13 4.48 1nmkA1 VAL 20 HB -0.18 -0.04 0.10 -0.04 2.12 1.96 1nmkA1 VAL 20 HG13 -0.51 -0.01 -0.12 -0.04 0.97 0.29 1nmkA1 VAL 20 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.78 1nmkA1 SER 21 H -0.30 0.75 0.43 -0.55 8.46 8.79 1nmkA1 SER 21 HA -0.20 0.29 1.16 -0.75 4.49 4.98 1nmkA1 SER 21 HB2 -0.11 -0.15 0.14 -0.04 3.95 3.79 1nmkA1 SER 21 HB3 -0.06 0.08 0.01 -0.04 3.93 3.93 1nmkA1 PHE 22 H 0.02 0.81 0.44 -0.55 8.34 9.06 1nmkA1 PHE 22 HA -0.16 0.13 1.21 -0.75 4.62 5.05 1nmkA1 PHE 22 HB2 -0.19 -0.06 -0.09 -0.04 3.15 2.76 1nmkA1 PHE 22 HB3 -0.32 0.07 -0.12 -0.04 3.06 2.64 1nmkA1 PHE 22 HD2 -0.27 0.04 -0.29 -0.04 7.28 6.72 1nmkA1 PHE 22 HE2 -0.81 -0.00 -0.20 -0.04 7.38 6.32 1nmkA1 PHE 22 HZ -0.29 -0.00 -0.17 -0.04 7.32 6.82 1nmkA1 GLU 23 H -0.09 0.53 0.32 -0.55 8.60 8.81 1nmkA1 GLU 23 HA -0.05 0.33 0.99 -0.75 4.29 4.80 1nmkA1 GLU 23 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 1nmkA1 GLU 23 HB3 -0.18 -0.05 0.14 -0.04 1.99 1.86 1nmkA1 GLU 23 HG2 -0.13 -0.03 -0.35 -0.04 2.34 1.80 1nmkA1 GLU 23 HG3 -0.00 0.12 -0.01 -0.04 2.34 2.41 1nmkA1 LEU 24 H -0.08 0.65 0.25 -0.55 8.37 8.64 1nmkA1 LEU 24 HA -0.33 0.20 1.01 -0.75 4.35 4.47 1nmkA1 LEU 24 HB2 0.01 -0.01 0.15 -0.04 1.64 1.76 1nmkA1 LEU 24 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1nmkA1 LEU 24 HG 0.02 0.04 -0.14 -0.04 1.64 1.52 1nmkA1 LEU 24 HD13 0.18 0.02 -0.06 -0.04 0.93 1.02 1nmkA1 LEU 24 HD23 -0.17 0.01 -0.27 -0.04 0.89 0.42 1nmkA1 PHE 25 H -0.14 0.80 0.23 -0.55 8.34 8.68 1nmkA1 PHE 25 HA 0.00 0.11 0.45 -0.75 4.62 4.43 1nmkA1 PHE 25 HB2 0.00 0.03 0.09 -0.04 3.15 3.23 1nmkA1 PHE 25 HB3 -0.01 -0.05 0.10 -0.04 3.06 3.07 1nmkA1 PHE 25 HD2 -0.05 -0.02 -0.24 -0.04 7.28 6.93 1nmkA1 PHE 25 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.17 1nmkA1 PHE 25 HZ -0.06 0.04 -0.15 -0.04 7.32 7.11 1nmkA1 ALA 26 H 0.10 0.63 0.08 -0.55 8.40 8.67 1nmkA1 ALA 26 HA 0.08 -0.00 0.20 -0.75 4.34 3.87 1nmkA1 ALA 26 HB3 0.05 0.04 0.07 -0.04 1.41 1.54 1nmkA1 ASP 27 H 0.10 0.06 -0.30 -0.55 8.40 7.71 1nmkA1 ASP 27 HA 0.03 0.18 0.51 -0.75 4.63 4.60 1nmkA1 ASP 27 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 1nmkA1 ASP 27 HB3 0.04 0.11 0.05 -0.04 2.70 2.86 1nmkA1 LYS 28 H 0.08 0.29 -0.42 -0.55 8.42 7.82 1nmkA1 LYS 28 HA 0.01 0.23 0.93 -0.75 4.32 4.73 1nmkA1 LYS 28 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 1nmkA1 LYS 28 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1nmkA1 LYS 28 HG2 -0.02 -0.12 -0.32 -0.04 1.46 0.96 1nmkA1 LYS 28 HG3 -0.15 -0.03 -0.06 -0.04 1.46 1.18 1nmkA1 LYS 28 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.50 1nmkA1 LYS 28 HD3 -0.03 0.11 -0.07 -0.04 1.68 1.65 1nmkA1 LYS 28 HE2 -0.09 -0.02 -0.10 -0.04 2.99 2.74 1nmkA1 LYS 28 HE3 -0.15 -0.02 -0.06 -0.04 2.99 2.73 1nmkA1 VAL 29 H 0.10 0.52 0.08 -0.55 8.24 8.39 1nmkA1 VAL 29 HA 0.03 0.21 0.86 -0.75 4.13 4.47 1nmkA1 VAL 29 HB 0.08 -0.20 0.17 -0.04 2.12 2.13 1nmkA1 VAL 29 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1nmkA1 VAL 29 HG23 0.18 0.02 0.12 -0.04 0.95 1.23 1nmkA1 PRO 30 HA 0.04 0.04 0.38 -0.51 4.44 4.39 1nmkA1 PRO 30 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1nmkA1 PRO 30 HB3 0.02 0.21 0.12 -0.04 2.02 2.33 1nmkA1 PRO 30 HG2 -0.00 -0.11 0.09 -0.04 2.03 1.96 1nmkA1 PRO 30 HG3 0.01 0.13 0.02 -0.04 2.03 2.14 1nmkA1 PRO 30 HD2 0.02 0.17 -0.04 -0.04 3.68 3.79 1nmkA1 PRO 30 HD3 0.03 0.26 -0.28 -0.04 3.65 3.62 1nmkA1 LYS 31 H -0.00 0.16 -0.12 -0.55 8.42 7.90 1nmkA1 LYS 31 HA -0.01 0.11 0.40 -0.75 4.32 4.07 1nmkA1 LYS 31 HB2 -0.10 0.06 0.09 -0.04 1.87 1.87 1nmkA1 LYS 31 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1nmkA1 LYS 31 HG2 -0.52 -0.00 -0.12 -0.04 1.46 0.78 1nmkA1 LYS 31 HG3 -0.57 0.01 0.04 -0.04 1.46 0.89 1nmkA1 LYS 31 HD2 -0.28 0.03 0.00 -0.04 1.69 1.40 1nmkA1 LYS 31 HD3 -0.19 0.01 -0.02 -0.04 1.68 1.44 1nmkA1 LYS 31 HE2 -1.27 -0.03 -0.02 -0.04 2.99 1.62 1nmkA1 LYS 31 HE3 -0.98 0.03 -0.01 -0.04 2.99 1.99 1nmkA1 THR 32 H 0.05 0.09 -0.18 -0.55 8.28 7.69 1nmkA1 THR 32 HA 0.13 0.08 0.37 -0.75 4.39 4.21 1nmkA1 THR 32 HB 0.05 0.10 0.10 -0.04 4.32 4.52 1nmkA1 THR 32 HG23 -0.27 0.01 -0.10 -0.04 1.22 0.82 1nmkA1 ALA 33 H 0.05 0.63 -0.10 -0.55 8.40 8.43 1nmkA1 ALA 33 HA 0.10 0.02 0.39 -0.75 4.34 4.10 1nmkA1 ALA 33 HB3 0.09 0.02 -0.09 -0.04 1.41 1.39 1nmkA1 GLU 34 H 0.03 0.56 -0.17 -0.55 8.60 8.47 1nmkA1 GLU 34 HA 0.01 0.00 0.44 -0.75 4.29 3.98 1nmkA1 GLU 34 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1nmkA1 GLU 34 HB3 0.06 0.11 0.20 -0.04 1.99 2.31 1nmkA1 GLU 34 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1nmkA1 GLU 34 HG3 -0.05 -0.03 -0.16 -0.04 2.34 2.06 1nmkA1 ASN 35 H -0.03 0.49 -0.16 -0.55 8.53 8.28 1nmkA1 ASN 35 HA -0.26 -0.03 0.40 -0.75 4.76 4.11 1nmkA1 ASN 35 HB2 -0.27 0.01 0.13 -0.04 2.88 2.70 1nmkA1 ASN 35 HB3 -0.04 0.17 0.16 -0.04 2.79 3.04 1nmkA1 ASN 35 HD21 0.23 0.24 0.07 -0.04 7.03 7.53 1nmkA1 ASN 35 HD22 0.21 -0.00 -0.06 -0.04 7.74 7.84 1nmkA1 PHE 36 H 0.08 0.44 -0.15 -0.55 8.34 8.16 1nmkA1 PHE 36 HA 0.06 0.05 0.44 -0.75 4.62 4.41 1nmkA1 PHE 36 HB2 -0.19 0.05 0.05 -0.04 3.15 3.02 1nmkA1 PHE 36 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 1nmkA1 PHE 36 HD2 0.03 0.04 -0.19 -0.04 7.28 7.12 1nmkA1 PHE 36 HE2 -0.95 -0.00 -0.15 -0.04 7.38 6.24 1nmkA1 PHE 36 HZ -1.18 -0.02 -0.15 -0.04 7.32 5.93 1nmkA1 ARG 37 H 0.10 0.57 -0.18 -0.55 8.46 8.39 1nmkA1 ARG 37 HA 0.05 0.01 0.43 -0.75 4.34 4.07 1nmkA1 ARG 37 HB2 0.06 0.08 0.11 -0.04 1.90 2.10 1nmkA1 ARG 37 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 1nmkA1 ARG 37 HG2 -0.01 -0.06 -0.11 -0.04 1.67 1.45 1nmkA1 ARG 37 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1nmkA1 ARG 37 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1nmkA1 ARG 37 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1nmkA1 ALA 38 H -0.11 0.75 0.02 -0.55 8.40 8.52 1nmkA1 ALA 38 HA -0.16 -0.04 0.40 -0.75 4.34 3.79 1nmkA1 ALA 38 HB3 -0.22 0.01 0.10 -0.04 1.41 1.27 1nmkA1 LEU 39 H -0.26 0.53 -0.25 -0.55 8.37 7.84 1nmkA1 LEU 39 HA -0.51 0.12 0.61 -0.75 4.35 3.82 1nmkA1 LEU 39 HB2 -0.57 0.10 0.17 -0.04 1.64 1.30 1nmkA1 LEU 39 HB3 -1.25 -0.15 0.12 -0.04 1.64 0.32 1nmkA1 LEU 39 HG -0.25 0.17 0.11 -0.04 1.64 1.63 1nmkA1 LEU 39 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1nmkA1 LEU 39 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.47 1nmkA1 SER 40 H -0.23 0.45 -0.32 -0.55 8.46 7.81 1nmkA1 SER 40 HA -0.05 -0.02 0.49 -0.75 4.49 4.16 1nmkA1 SER 40 HB2 -0.08 0.11 0.12 -0.04 3.95 4.06 1nmkA1 SER 40 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.84 1nmkA1 THR 41 H -0.15 0.36 -0.04 -0.55 8.28 7.90 1nmkA1 THR 41 HA -0.09 0.07 0.69 -0.75 4.39 4.31 1nmkA1 THR 41 HB -0.07 0.01 0.09 -0.04 4.32 4.31 1nmkA1 THR 41 HG23 -0.05 0.02 0.03 -0.04 1.22 1.19 1nmkA1 GLY 42 H -0.24 0.37 -0.15 -0.55 8.43 7.86 1nmkA1 GLY 42 HA2 -0.31 0.16 0.20 -0.51 4.01 3.55 1nmkA1 GLY 42 HA3 -0.18 0.15 0.54 -0.51 4.01 4.01 1nmkA1 GLU 43 H -0.20 0.10 -0.05 -0.55 8.60 7.90 1nmkA1 GLU 43 HA -0.13 0.12 0.12 -0.75 4.29 3.65 1nmkA1 GLU 43 HB2 -0.10 0.03 0.09 -0.04 2.09 2.06 1nmkA1 GLU 43 HB3 -0.11 -0.01 0.05 -0.04 1.99 1.89 1nmkA1 GLU 43 HG2 -0.19 -0.02 0.09 -0.04 2.34 2.18 1nmkA1 GLU 43 HG3 -0.15 0.04 -0.19 -0.04 2.34 2.00 1nmkA1 LYS 44 H -0.40 0.13 -0.26 -0.55 8.42 7.34 1nmkA1 LYS 44 HA -0.18 0.20 0.87 -0.75 4.32 4.46 1nmkA1 LYS 44 HB2 -0.87 -0.00 0.00 -0.04 1.87 0.96 1nmkA1 LYS 44 HB3 -0.27 0.03 0.15 -0.04 1.79 1.66 1nmkA1 LYS 44 HG2 -0.28 -0.10 -0.07 -0.04 1.46 0.98 1nmkA1 LYS 44 HG3 -0.30 -0.02 0.01 -0.04 1.46 1.11 1nmkA1 LYS 44 HD2 -0.10 0.04 0.04 -0.04 1.69 1.62 1nmkA1 LYS 44 HD3 -0.12 0.07 0.00 -0.04 1.68 1.59 1nmkA1 LYS 44 HE2 -0.13 -0.04 -0.05 -0.04 2.99 2.73 1nmkA1 LYS 44 HE3 -0.15 -0.02 -0.01 -0.04 2.99 2.76 1nmkA1 GLY 45 H -0.26 0.52 -0.15 -0.55 8.43 7.99 1nmkA1 GLY 45 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 1nmkA1 GLY 45 HA3 0.00 0.15 0.77 -0.51 4.01 4.42 1nmkA1 PHE 46 H -0.68 0.16 -0.06 -0.55 8.34 7.20 1nmkA1 PHE 46 HA -0.20 0.17 0.59 -0.75 4.62 4.43 1nmkA1 PHE 46 HB2 -0.18 -0.04 0.04 -0.04 3.15 2.93 1nmkA1 PHE 46 HB3 -0.06 0.13 -0.11 -0.04 3.06 2.97 1nmkA1 PHE 46 HD2 -0.14 0.03 -0.35 -0.04 7.28 6.77 1nmkA1 PHE 46 HE2 -0.03 0.04 -0.24 -0.04 7.38 7.11 1nmkA1 PHE 46 HZ -0.07 0.02 -0.12 -0.04 7.32 7.11 1nmkA1 GLY 47 H -0.62 0.29 0.18 -0.55 8.43 7.74 1nmkA1 GLY 47 HA2 -1.03 -0.01 0.41 -0.51 4.01 2.87 1nmkA1 GLY 47 HA3 -0.56 0.23 0.60 -0.51 4.01 3.77 1nmkA1 TYR 48 H -0.47 0.52 0.17 -0.55 8.29 7.96 1nmkA1 TYR 48 HA -0.09 -0.00 0.20 -0.75 4.56 3.92 1nmkA1 TYR 48 HB2 -0.28 0.09 -0.01 -0.04 3.06 2.82 1nmkA1 TYR 48 HB3 -0.30 -0.07 -0.00 -0.04 2.98 2.57 1nmkA1 TYR 48 HD2 -0.08 -0.03 -0.13 -0.04 7.15 6.88 1nmkA1 TYR 48 HE2 -0.48 0.08 0.03 -0.04 6.85 6.44 1nmkA1 LYS 49 H -0.14 0.09 -0.34 -0.55 8.42 7.48 1nmkA1 LYS 49 HA -0.06 0.00 0.29 -0.75 4.32 3.80 1nmkA1 LYS 49 HB2 -0.08 0.03 0.03 -0.04 1.87 1.80 1nmkA1 LYS 49 HB3 -0.08 0.00 0.02 -0.04 1.79 1.69 1nmkA1 LYS 49 HG2 -0.02 0.04 -0.23 -0.04 1.46 1.21 1nmkA1 LYS 49 HG3 -0.02 -0.00 -0.04 -0.04 1.46 1.35 1nmkA1 LYS 49 HD2 -0.04 0.02 0.03 -0.04 1.69 1.65 1nmkA1 LYS 49 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1nmkA1 LYS 49 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 1nmkA1 LYS 49 HE3 0.00 0.04 0.08 -0.04 2.99 3.07 1nmkA1 GLY 50 H -0.01 0.61 0.30 -0.55 8.43 8.78 1nmkA1 GLY 50 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 1nmkA1 GLY 50 HA3 0.04 0.08 0.61 -0.51 4.01 4.24 1nmkA1 SER 51 H 0.05 0.57 -0.13 -0.55 8.46 8.41 1nmkA1 SER 51 HA 0.24 0.14 0.56 -0.75 4.49 4.67 1nmkA1 SER 51 HB2 0.12 -0.12 -0.08 -0.04 3.95 3.83 1nmkA1 SER 51 HB3 0.20 0.08 -0.07 -0.04 3.93 4.10 1nmkA1 CYS 52 H 0.11 0.11 0.18 -0.55 8.50 8.35 1nmkA1 CYS 52 HA 0.09 0.21 1.21 -0.75 4.58 5.34 1nmkA1 CYS 52 HB2 0.12 0.14 0.09 -0.04 2.97 3.28 1nmkA1 CYS 52 HB3 0.10 0.01 -0.13 -0.04 2.97 2.90 1nmkA1 PHE 53 H 0.32 0.69 0.30 -0.55 8.34 9.10 1nmkA1 PHE 53 HA -0.01 0.04 0.97 -0.75 4.62 4.87 1nmkA1 PHE 53 HB2 0.04 0.02 0.18 -0.04 3.15 3.36 1nmkA1 PHE 53 HB3 -0.01 0.04 -0.03 -0.04 3.06 3.02 1nmkA1 PHE 53 HD2 0.01 0.06 -0.37 -0.04 7.28 6.94 1nmkA1 PHE 53 HE2 0.21 0.02 -0.24 -0.04 7.38 7.32 1nmkA1 PHE 53 HZ 0.67 -0.01 -0.18 -0.04 7.32 7.76 1nmkA1 HIS 54 H -0.03 0.16 0.24 -0.55 8.41 8.23 1nmkA1 HIS 54 HA 0.06 0.15 0.53 -0.75 4.63 4.63 1nmkA1 HIS 54 HB2 0.02 0.06 -0.00 -0.04 3.26 3.31 1nmkA1 HIS 54 HB3 0.02 -0.07 -0.06 -0.04 3.20 3.05 1nmkA1 HIS 54 HD2 0.00 0.07 -0.18 -0.04 6.97 6.82 1nmkA1 HIS 54 HE1 -0.08 0.01 -0.14 -0.04 7.75 7.50 1nmkA1 ARG 55 H -0.29 0.28 0.01 -0.55 8.46 7.90 1nmkA1 ARG 55 HA -0.00 0.44 0.95 -0.75 4.34 4.98 1nmkA1 ARG 55 HB2 -0.13 -0.02 -0.20 -0.04 1.90 1.51 1nmkA1 ARG 55 HB3 -0.24 -0.12 0.10 -0.04 1.80 1.50 1nmkA1 ARG 55 HG2 -0.01 -0.04 -0.16 -0.04 1.67 1.42 1nmkA1 ARG 55 HG3 0.03 0.11 0.02 -0.04 1.67 1.78 1nmkA1 ARG 55 HD2 -0.03 -0.08 -0.07 -0.04 3.22 3.00 1nmkA1 ARG 55 HD3 0.04 0.03 -0.09 -0.04 3.22 3.16 1nmkA1 ILE 56 H 0.03 0.69 0.21 -0.55 8.25 8.63 1nmkA1 ILE 56 HA -0.00 0.15 1.06 -0.75 4.18 4.64 1nmkA1 ILE 56 HB 0.05 0.05 0.05 -0.04 1.89 2.00 1nmkA1 ILE 56 HG12 -0.01 -0.08 0.01 -0.04 1.49 1.38 1nmkA1 ILE 56 HG13 0.07 -0.03 -0.44 -0.04 1.21 0.77 1nmkA1 ILE 56 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 1nmkA1 ILE 56 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 1nmkA1 ILE 57 H 0.01 0.66 0.23 -0.55 8.25 8.61 1nmkA1 ILE 57 HA 0.07 0.31 0.92 -0.75 4.18 4.73 1nmkA1 ILE 57 HB 0.22 -0.17 0.15 -0.04 1.89 2.05 1nmkA1 ILE 57 HG12 0.09 0.16 -0.22 -0.04 1.49 1.48 1nmkA1 ILE 57 HG13 0.07 -0.15 -0.40 -0.04 1.21 0.68 1nmkA1 ILE 57 HG23 0.18 0.02 -0.09 -0.04 0.93 1.00 1nmkA1 ILE 57 HD13 0.18 0.01 -0.12 -0.04 0.88 0.91 1nmkA1 PRO 58 HA 0.03 -0.04 0.38 -0.51 4.44 4.30 1nmkA1 PRO 58 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 1nmkA1 PRO 58 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1nmkA1 PRO 58 HG2 0.01 0.05 -0.13 -0.04 2.03 1.93 1nmkA1 PRO 58 HG3 0.01 0.37 0.00 -0.04 2.03 2.37 1nmkA1 PRO 58 HD2 0.05 0.02 -0.09 -0.04 3.68 3.62 1nmkA1 PRO 58 HD3 0.04 0.25 -0.02 -0.04 3.65 3.88 1nmkA1 GLY 59 H 0.05 0.11 0.11 -0.55 8.43 8.15 1nmkA1 GLY 59 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 1nmkA1 GLY 59 HA3 0.07 0.11 0.42 -0.51 4.01 4.10 1nmkA1 PHE 60 H 0.15 0.38 -0.29 -0.55 8.34 8.04 1nmkA1 PHE 60 HA 0.01 0.13 0.83 -0.75 4.62 4.84 1nmkA1 PHE 60 HB2 0.05 0.05 -0.21 -0.04 3.15 3.00 1nmkA1 PHE 60 HB3 0.03 0.08 0.04 -0.04 3.06 3.16 1nmkA1 PHE 60 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 1nmkA1 PHE 60 HE2 -0.17 -0.02 -0.10 -0.04 7.38 7.06 1nmkA1 PHE 60 HZ -0.05 -0.00 -0.11 -0.04 7.32 7.12 1nmkA1 MET 61 H -0.06 0.45 0.25 -0.55 8.47 8.57 1nmkA1 MET 61 HA -0.09 0.16 0.65 -0.75 4.52 4.48 1nmkA1 MET 61 HB2 -0.10 -0.02 -0.10 -0.04 2.15 1.89 1nmkA1 MET 61 HB3 -0.55 0.08 -0.32 -0.04 2.03 1.20 1nmkA1 MET 61 HG2 -1.39 0.02 -0.22 -0.04 2.63 0.99 1nmkA1 MET 61 HG3 -1.04 -0.05 -0.13 -0.04 2.56 1.30 1nmkA1 MET 61 HE3 -0.13 -0.01 -0.17 -0.04 2.10 1.75 1nmkA1 CYS 62 H 0.02 0.52 0.28 -0.55 8.50 8.77 1nmkA1 CYS 62 HA 0.00 0.22 0.96 -0.75 4.58 5.01 1nmkA1 CYS 62 HB2 0.05 -0.08 0.18 -0.04 2.97 3.07 1nmkA1 CYS 62 HB3 -0.12 0.04 -0.01 -0.04 2.97 2.83 1nmkA1 GLN 63 H -0.01 0.86 0.34 -0.55 8.47 9.10 1nmkA1 GLN 63 HA -0.10 0.25 1.21 -0.75 4.36 4.96 1nmkA1 GLN 63 HB2 -0.16 -0.05 -0.02 -0.04 2.15 1.88 1nmkA1 GLN 63 HB3 -0.34 -0.03 0.16 -0.04 2.02 1.77 1nmkA1 GLN 63 HG2 -0.19 -0.03 -0.06 -0.04 2.40 2.08 1nmkA1 GLN 63 HG3 -0.06 0.10 -0.03 -0.04 2.39 2.36 1nmkA1 GLN 63 HE21 0.09 0.05 -0.05 -0.04 6.97 7.03 1nmkA1 GLN 63 HE22 0.13 -0.02 -0.07 -0.04 7.69 7.69 1nmkA1 GLY 64 H -0.81 0.62 0.40 -0.55 8.43 8.09 1nmkA1 GLY 64 HA2 -0.23 0.01 0.78 -0.51 4.01 4.07 1nmkA1 GLY 64 HA3 -0.95 0.06 0.38 -0.51 4.01 2.99 1nmkA1 GLY 65 H -0.15 0.27 0.13 -0.55 8.43 8.13 1nmkA1 GLY 65 HA2 0.41 0.07 0.24 -0.51 4.01 4.23 1nmkA1 GLY 65 HA3 0.28 0.25 0.60 -0.51 4.01 4.63 1nmkA1 ASP 66 H 0.01 0.16 -0.08 -0.55 8.40 7.94 1nmkA1 ASP 66 HA -0.22 0.16 0.65 -0.75 4.63 4.47 1nmkA1 ASP 66 HB2 -0.19 0.25 -0.04 -0.04 2.71 2.69 1nmkA1 ASP 66 HB3 -0.19 0.07 0.19 -0.04 2.70 2.72 1nmkA1 PHE 67 H -0.58 0.33 0.01 -0.55 8.34 7.54 1nmkA1 PHE 67 HA -0.49 0.23 0.79 -0.75 4.62 4.40 1nmkA1 PHE 67 HB2 -0.04 0.15 0.13 -0.04 3.15 3.36 1nmkA1 PHE 67 HB3 -0.00 -0.00 -0.08 -0.04 3.06 2.93 1nmkA1 PHE 67 HD2 0.01 0.03 -0.18 -0.04 7.28 7.10 1nmkA1 PHE 67 HE2 -0.12 0.06 -0.04 -0.04 7.38 7.23 1nmkA1 PHE 67 HZ 0.10 0.19 -0.06 -0.04 7.32 7.50 1nmkA1 THR 68 H -0.49 -0.19 -0.11 -0.55 8.28 6.95 1nmkA1 THR 68 HA -0.09 0.42 1.10 -0.75 4.39 5.07 1nmkA1 THR 68 HB -0.14 0.14 0.02 -0.04 4.32 4.30 1nmkA1 THR 68 HG23 -0.41 0.03 -0.11 -0.04 1.22 0.69 1nmkA1 ARG 69 H -0.24 -0.24 0.04 -0.55 8.46 7.47 1nmkA1 ARG 69 HA -0.01 0.41 0.99 -0.75 4.34 4.98 1nmkA1 ARG 69 HB2 -0.10 -0.28 0.03 -0.04 1.90 1.50 1nmkA1 ARG 69 HB3 -0.04 0.11 0.04 -0.04 1.80 1.87 1nmkA1 ARG 69 HG2 -0.05 0.15 -0.07 -0.04 1.67 1.66 1nmkA1 ARG 69 HG3 -0.10 -0.12 -0.27 -0.04 1.67 1.14 1nmkA1 ARG 69 HD2 -0.08 -0.10 -0.25 -0.04 3.22 2.75 1nmkA1 ARG 69 HD3 -0.05 0.06 -0.08 -0.04 3.22 3.11 1nmkA1 HIS 70 H -0.30 -0.10 -0.08 -0.55 8.41 7.38 1nmkA1 HIS 70 HA -0.03 0.15 0.37 -0.75 4.63 4.36 1nmkA1 HIS 70 HB2 -0.01 0.21 -0.19 -0.04 3.26 3.23 1nmkA1 HIS 70 HB3 0.00 0.01 0.19 -0.04 3.20 3.35 1nmkA1 HIS 70 HD2 0.01 0.06 -0.44 -0.04 6.97 6.55 1nmkA1 HIS 70 HE1 0.08 0.07 -0.10 -0.04 7.75 7.76 1nmkA1 ASN 71 H -0.10 -0.26 -0.25 -0.55 8.53 7.36 1nmkA1 ASN 71 HA -0.03 0.30 0.86 -0.75 4.76 5.13 1nmkA1 ASN 71 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 1nmkA1 ASN 71 HB3 -0.00 0.18 -0.19 -0.04 2.79 2.73 1nmkA1 ASN 71 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1nmkA1 ASN 71 HD22 -0.02 0.08 -0.04 -0.04 7.74 7.73 1nmkA1 GLY 72 H -0.32 -0.07 0.07 -0.55 8.43 7.55 1nmkA1 GLY 72 HA2 -1.07 -0.01 0.30 -0.51 4.01 2.72 1nmkA1 GLY 72 HA3 -0.46 0.28 0.56 -0.51 4.01 3.88 1nmkA1 THR 73 H -0.14 -0.09 -0.25 -0.55 8.28 7.25 1nmkA1 THR 73 HA -0.07 0.35 1.00 -0.75 4.39 4.93 1nmkA1 THR 73 HB -0.04 0.06 0.10 -0.04 4.32 4.39 1nmkA1 THR 73 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.02 1nmkA1 GLY 74 H -0.16 -0.25 -0.04 -0.55 8.43 7.44 1nmkA1 GLY 74 HA2 -0.11 0.40 0.80 -0.51 4.01 4.58 1nmkA1 GLY 74 HA3 -0.17 -0.20 0.36 -0.51 4.01 3.49 1nmkA1 GLY 75 H -0.30 0.08 0.14 -0.55 8.43 7.80 1nmkA1 GLY 75 HA2 -0.77 -0.07 0.45 -0.51 4.01 3.11 1nmkA1 GLY 75 HA3 -0.24 0.16 0.88 -0.51 4.01 4.31 1nmkA1 LYS 76 H -0.32 0.30 0.18 -0.55 8.42 8.04 1nmkA1 LYS 76 HA -0.01 0.29 0.45 -0.75 4.32 4.30 1nmkA1 LYS 76 HB2 -0.05 0.06 -0.02 -0.04 1.87 1.82 1nmkA1 LYS 76 HB3 -0.13 0.05 -0.03 -0.04 1.79 1.64 1nmkA1 LYS 76 HG2 -0.18 -0.17 -0.14 -0.04 1.46 0.93 1nmkA1 LYS 76 HG3 -0.09 0.11 -0.29 -0.04 1.46 1.15 1nmkA1 LYS 76 HD2 -0.20 0.01 -0.12 -0.04 1.69 1.33 1nmkA1 LYS 76 HD3 -0.22 -0.04 -0.11 -0.04 1.68 1.26 1nmkA1 LYS 76 HE2 -1.38 0.01 -0.17 -0.04 2.99 1.41 1nmkA1 LYS 76 HE3 -0.59 0.02 -0.11 -0.04 2.99 2.28 1nmkA1 SER 77 H 0.13 0.53 0.11 -0.55 8.46 8.69 1nmkA1 SER 77 HA 0.16 0.21 0.70 -0.75 4.49 4.81 1nmkA1 SER 77 HB2 0.14 -0.08 0.08 -0.04 3.95 4.05 1nmkA1 SER 77 HB3 0.45 0.16 -0.04 -0.04 3.93 4.47 1nmkA1 ILE 78 H -0.26 0.16 0.12 -0.55 8.25 7.71 1nmkA1 ILE 78 HA 0.11 0.17 0.48 -0.75 4.18 4.18 1nmkA1 ILE 78 HB -0.30 0.04 0.10 -0.04 1.89 1.69 1nmkA1 ILE 78 HG12 -0.77 -0.06 0.08 -0.04 1.49 0.69 1nmkA1 ILE 78 HG13 -1.61 0.04 -0.26 -0.04 1.21 -0.66 1nmkA1 ILE 78 HG23 -0.29 0.01 -0.01 -0.04 0.93 0.60 1nmkA1 ILE 78 HD13 -0.40 0.00 -0.11 -0.04 0.88 0.34 1nmkA1 TYR 79 H -0.15 0.03 -0.43 -0.55 8.29 7.19 1nmkA1 TYR 79 HA -0.01 0.23 0.84 -0.75 4.56 4.87 1nmkA1 TYR 79 HB2 -0.01 0.06 -0.11 -0.04 3.06 2.95 1nmkA1 TYR 79 HB3 -0.03 0.01 0.10 -0.04 2.98 3.03 1nmkA1 TYR 79 HD2 -0.40 0.06 -0.07 -0.04 7.15 6.70 1nmkA1 TYR 79 HE2 -0.53 0.03 -0.05 -0.04 6.85 6.26 1nmkA1 GLY 80 H 0.09 0.32 -0.31 -0.55 8.43 7.98 1nmkA1 GLY 80 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 1nmkA1 GLY 80 HA3 0.09 0.19 0.69 -0.51 4.01 4.47 1nmkA1 GLU 81 H 0.03 0.15 0.13 -0.55 8.60 8.37 1nmkA1 GLU 81 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1nmkA1 GLU 81 HB2 0.02 0.00 0.10 -0.04 2.09 2.18 1nmkA1 GLU 81 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1nmkA1 GLU 81 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1nmkA1 GLU 81 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 1nmkA1 LYS 82 H 0.09 0.14 -0.21 -0.55 8.42 7.89 1nmkA1 LYS 82 HA 0.09 0.44 0.73 -0.75 4.32 4.83 1nmkA1 LYS 82 HB2 0.04 -0.07 -0.07 -0.04 1.87 1.74 1nmkA1 LYS 82 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 1nmkA1 LYS 82 HG2 0.01 0.11 -0.17 -0.04 1.46 1.37 1nmkA1 LYS 82 HG3 0.02 -0.16 -0.52 -0.04 1.46 0.75 1nmkA1 LYS 82 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1nmkA1 LYS 82 HD3 0.01 0.10 -0.03 -0.04 1.68 1.72 1nmkA1 LYS 82 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1nmkA1 LYS 82 HE3 0.00 -0.06 -0.07 -0.04 2.99 2.83 1nmkA1 PHE 83 H -0.06 0.51 0.12 -0.55 8.34 8.36 1nmkA1 PHE 83 HA 0.02 0.14 0.51 -0.75 4.62 4.53 1nmkA1 PHE 83 HB2 -0.05 -0.07 0.10 -0.04 3.15 3.09 1nmkA1 PHE 83 HB3 0.15 0.02 -0.14 -0.04 3.06 3.05 1nmkA1 PHE 83 HD2 0.06 0.04 -0.15 -0.04 7.28 7.19 1nmkA1 PHE 83 HE2 0.04 0.03 -0.12 -0.04 7.38 7.30 1nmkA1 PHE 83 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 1nmkA1 GLU 84 H 0.15 0.11 0.07 -0.55 8.60 8.38 1nmkA1 GLU 84 HA -0.04 0.04 0.38 -0.75 4.29 3.92 1nmkA1 GLU 84 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 1nmkA1 GLU 84 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1nmkA1 GLU 84 HG2 0.03 -0.04 -0.38 -0.04 2.34 1.92 1nmkA1 GLU 84 HG3 0.01 0.07 -0.07 -0.04 2.34 2.31 1nmkA1 ASP 85 H -0.04 0.10 0.19 -0.55 8.40 8.10 1nmkA1 ASP 85 HA -0.17 0.04 0.66 -0.75 4.63 4.40 1nmkA1 ASP 85 HB2 0.00 0.03 0.16 -0.04 2.71 2.87 1nmkA1 ASP 85 HB3 -0.38 0.06 -0.04 -0.04 2.70 2.30 1nmkA1 GLU 86 H -0.11 0.11 0.17 -0.55 8.60 8.23 1nmkA1 GLU 86 HA -0.03 0.09 0.29 -0.75 4.29 3.88 1nmkA1 GLU 86 HB2 0.05 0.01 0.13 -0.04 2.09 2.25 1nmkA1 GLU 86 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.04 1nmkA1 GLU 86 HG2 -0.01 0.10 -0.05 -0.04 2.34 2.34 1nmkA1 GLU 86 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 1nmkA1 ASN 87 H -0.25 0.22 0.15 -0.55 8.53 8.10 1nmkA1 ASN 87 HA -0.15 0.16 0.16 -0.75 4.76 4.17 1nmkA1 ASN 87 HB2 -0.01 -0.06 0.22 -0.04 2.88 2.98 1nmkA1 ASN 87 HB3 -0.04 0.29 0.23 -0.04 2.79 3.24 1nmkA1 ASN 87 HD21 -0.00 0.32 0.08 -0.04 7.03 7.39 1nmkA1 ASN 87 HD22 -0.02 0.05 -0.07 -0.04 7.74 7.66 1nmkA1 PHE 88 H 0.10 0.23 0.05 -0.55 8.34 8.18 1nmkA1 PHE 88 HA 0.04 0.18 0.92 -0.75 4.62 5.01 1nmkA1 PHE 88 HB2 0.03 0.04 0.13 -0.04 3.15 3.31 1nmkA1 PHE 88 HB3 0.05 -0.01 0.24 -0.04 3.06 3.29 1nmkA1 PHE 88 HD2 0.05 0.04 -0.08 -0.04 7.28 7.26 1nmkA1 PHE 88 HE2 0.04 -0.03 -0.35 -0.04 7.38 6.99 1nmkA1 PHE 88 HZ 0.01 -0.04 -0.17 -0.04 7.32 7.08 1nmkA1 ILE 89 H 0.02 0.08 -0.14 -0.55 8.25 7.67 1nmkA1 ILE 89 HA 0.05 0.11 0.44 -0.75 4.18 4.03 1nmkA1 ILE 89 HB -0.00 -0.02 0.10 -0.04 1.89 1.93 1nmkA1 ILE 89 HG12 0.02 0.04 0.05 -0.04 1.49 1.56 1nmkA1 ILE 89 HG13 0.03 -0.17 0.06 -0.04 1.21 1.09 1nmkA1 ILE 89 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1nmkA1 ILE 89 HD13 0.00 0.03 0.05 -0.04 0.88 0.93 1nmkA1 LEU 90 H 0.01 0.02 -0.03 -0.55 8.37 7.83 1nmkA1 LEU 90 HA -0.05 0.12 0.60 -0.75 4.35 4.27 1nmkA1 LEU 90 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1nmkA1 LEU 90 HB3 -0.07 0.04 0.01 -0.04 1.64 1.58 1nmkA1 LEU 90 HG -0.05 -0.08 -0.04 -0.04 1.64 1.43 1nmkA1 LEU 90 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.77 1nmkA1 LEU 90 HD23 -0.19 0.03 -0.06 -0.04 0.89 0.63 1nmkA1 LYS 91 H -0.05 0.13 0.18 -0.55 8.42 8.13 1nmkA1 LYS 91 HA -0.03 0.23 0.98 -0.75 4.32 4.75 1nmkA1 LYS 91 HB2 0.00 -0.01 0.01 -0.04 1.87 1.84 1nmkA1 LYS 91 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 1nmkA1 LYS 91 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 1nmkA1 LYS 91 HG3 0.03 0.10 -0.29 -0.04 1.46 1.25 1nmkA1 LYS 91 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 1nmkA1 LYS 91 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1nmkA1 LYS 91 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 1nmkA1 LYS 91 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1nmkA1 HIS 92 H 0.17 0.21 0.06 -0.55 8.41 8.30 1nmkA1 HIS 92 HA -0.01 0.11 0.62 -0.75 4.63 4.59 1nmkA1 HIS 92 HB2 -0.03 0.08 0.20 -0.04 3.26 3.48 1nmkA1 HIS 92 HB3 -0.02 0.02 0.12 -0.04 3.20 3.28 1nmkA1 HIS 92 HD2 -0.06 0.01 -0.14 -0.04 6.97 6.74 1nmkA1 HIS 92 HE1 0.24 0.10 -0.17 -0.04 7.75 7.88 1nmkA1 THR 93 H 0.01 0.35 0.08 -0.55 8.28 8.18 1nmkA1 THR 93 HA 0.03 0.10 0.25 -0.75 4.39 4.02 1nmkA1 THR 93 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1nmkA1 THR 93 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1nmkA1 GLY 94 H 0.03 0.16 -0.13 -0.55 8.43 7.94 1nmkA1 GLY 94 HA2 0.02 -0.03 0.03 -0.51 4.01 3.53 1nmkA1 GLY 94 HA3 0.02 0.16 0.39 -0.51 4.01 4.06 1nmkA1 PRO 95 HA 0.02 0.06 0.11 -0.51 4.44 4.12 1nmkA1 PRO 95 HB2 0.00 -0.00 -0.06 -0.04 2.28 2.18 1nmkA1 PRO 95 HB3 0.01 0.09 -0.05 -0.04 2.02 2.03 1nmkA1 PRO 95 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1nmkA1 PRO 95 HG3 0.02 0.13 -0.07 -0.04 2.03 2.07 1nmkA1 PRO 95 HD2 0.01 0.14 0.11 -0.04 3.68 3.90 1nmkA1 PRO 95 HD3 0.02 0.06 0.07 -0.04 3.65 3.76 1nmkA1 GLY 96 H 0.01 0.99 0.36 -0.55 8.43 9.24 1nmkA1 GLY 96 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 1nmkA1 GLY 96 HA3 -0.01 0.13 0.66 -0.51 4.01 4.28 1nmkA1 ILE 97 H -0.02 0.33 -0.06 -0.55 8.25 7.95 1nmkA1 ILE 97 HA -0.09 0.16 0.66 -0.75 4.18 4.15 1nmkA1 ILE 97 HB -0.01 0.03 0.19 -0.04 1.89 2.05 1nmkA1 ILE 97 HG12 0.00 0.12 -0.08 -0.04 1.49 1.49 1nmkA1 ILE 97 HG13 0.00 -0.31 0.13 -0.04 1.21 0.99 1nmkA1 ILE 97 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1nmkA1 ILE 97 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 1nmkA1 LEU 98 H -0.34 0.69 0.34 -0.55 8.37 8.52 1nmkA1 LEU 98 HA -0.38 0.30 0.95 -0.75 4.35 4.47 1nmkA1 LEU 98 HB2 -0.53 0.02 -0.17 -0.04 1.64 0.91 1nmkA1 LEU 98 HB3 -1.06 -0.17 -0.01 -0.04 1.64 0.36 1nmkA1 LEU 98 HG -1.39 -0.00 -0.21 -0.04 1.64 -0.01 1nmkA1 LEU 98 HD13 -0.48 0.04 -0.17 -0.04 0.93 0.27 1nmkA1 LEU 98 HD23 -1.53 -0.01 -0.20 -0.04 0.89 -0.89 1nmkA1 SER 99 H -0.54 0.72 0.35 -0.55 8.46 8.45 1nmkA1 SER 99 HA -0.09 0.17 0.94 -0.75 4.49 4.75 1nmkA1 SER 99 HB2 -0.34 -0.05 -0.37 -0.04 3.95 3.15 1nmkA1 SER 99 HB3 -1.59 0.01 -0.14 -0.04 3.93 2.17 1nmkA1 MET 100 H 0.26 0.48 0.21 -0.55 8.47 8.86 1nmkA1 MET 100 HA 0.35 0.12 0.68 -0.75 4.52 4.91 1nmkA1 MET 100 HB2 0.19 -0.18 0.21 -0.04 2.15 2.33 1nmkA1 MET 100 HB3 0.15 0.15 -0.02 -0.04 2.03 2.27 1nmkA1 MET 100 HG2 0.03 0.01 0.01 -0.04 2.63 2.64 1nmkA1 MET 100 HG3 -0.04 -0.06 0.00 -0.04 2.56 2.42 1nmkA1 MET 100 HE3 0.16 0.04 -0.18 -0.04 2.10 2.07 1nmkA1 ALA 101 H 0.34 0.46 0.20 -0.55 8.40 8.86 1nmkA1 ALA 101 HA 0.43 0.10 0.54 -0.75 4.34 4.66 1nmkA1 ALA 101 HB3 0.20 -0.01 -0.12 -0.04 1.41 1.44 1nmkA1 ASN 102 H 0.26 0.26 0.18 -0.55 8.53 8.69 1nmkA1 ASN 102 HA 0.09 0.17 0.53 -0.75 4.76 4.79 1nmkA1 ASN 102 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 1nmkA1 ASN 102 HB3 0.11 0.05 -0.43 -0.04 2.79 2.49 1nmkA1 ASN 102 HD21 -0.21 0.48 0.13 -0.04 7.03 7.39 1nmkA1 ASN 102 HD22 0.13 -0.13 -0.06 -0.04 7.74 7.64 1nmkA1 ALA 103 H 0.04 0.22 0.03 -0.55 8.40 8.14 1nmkA1 ALA 103 HA 0.05 0.20 0.84 -0.75 4.34 4.68 1nmkA1 ALA 103 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1nmkA1 GLY 104 H 0.03 0.11 -0.16 -0.55 8.43 7.87 1nmkA1 GLY 104 HA2 0.01 0.03 0.29 -0.51 4.01 3.84 1nmkA1 GLY 104 HA3 0.01 0.26 0.79 -0.51 4.01 4.56 1nmkA1 PRO 105 HA 0.05 0.00 0.42 -0.51 4.44 4.40 1nmkA1 PRO 105 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1nmkA1 PRO 105 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1nmkA1 PRO 105 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 1nmkA1 PRO 105 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1nmkA1 PRO 105 HD2 0.01 0.16 0.15 -0.04 3.68 3.97 1nmkA1 PRO 105 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1nmkA1 ASN 106 H 0.03 0.06 0.19 -0.55 8.53 8.26 1nmkA1 ASN 106 HA -0.05 -0.12 0.40 -0.75 4.76 4.24 1nmkA1 ASN 106 HB2 0.01 0.22 -0.17 -0.04 2.88 2.90 1nmkA1 ASN 106 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1nmkA1 ASN 106 HD21 0.03 0.03 -0.04 -0.04 7.03 7.02 1nmkA1 ASN 106 HD22 0.02 0.10 -0.17 -0.04 7.74 7.65 1nmkA1 THR 107 H -0.04 0.10 -0.17 -0.55 8.28 7.63 1nmkA1 THR 107 HA -0.02 0.22 0.80 -0.75 4.39 4.64 1nmkA1 THR 107 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1nmkA1 THR 107 HG23 0.00 0.10 -0.42 -0.04 1.22 0.86 1nmkA1 ASN 108 H -0.24 0.21 -0.01 -0.55 8.53 7.94 1nmkA1 ASN 108 HA -0.10 0.13 0.53 -0.75 4.76 4.56 1nmkA1 ASN 108 HB2 -1.49 0.03 0.02 -0.04 2.88 1.40 1nmkA1 ASN 108 HB3 -0.67 0.03 -0.05 -0.04 2.79 2.06 1nmkA1 ASN 108 HD21 -0.19 -0.15 -0.08 -0.04 7.03 6.57 1nmkA1 ASN 108 HD22 -0.50 0.27 -0.47 -0.04 7.74 7.00 1nmkA1 GLY 109 H 0.05 0.13 0.07 -0.55 8.43 8.14 1nmkA1 GLY 109 HA2 0.17 0.20 0.71 -0.51 4.01 4.58 1nmkA1 GLY 109 HA3 0.07 0.04 0.24 -0.51 4.01 3.86 1nmkA1 SER 110 H 0.10 0.04 0.10 -0.55 8.46 8.16 1nmkA1 SER 110 HA 0.33 0.21 0.86 -0.75 4.49 5.14 1nmkA1 SER 110 HB2 0.47 -0.03 0.16 -0.04 3.95 4.51 1nmkA1 SER 110 HB3 0.26 0.36 0.06 -0.04 3.93 4.58 1nmkA1 GLN 111 H 0.16 -0.04 0.14 -0.55 8.47 8.18 1nmkA1 GLN 111 HA 0.20 0.16 0.67 -0.75 4.36 4.63 1nmkA1 GLN 111 HB2 0.12 -0.01 0.07 -0.04 2.15 2.29 1nmkA1 GLN 111 HB3 0.11 0.04 0.00 -0.04 2.02 2.13 1nmkA1 GLN 111 HG2 0.07 -0.11 -0.29 -0.04 2.40 2.04 1nmkA1 GLN 111 HG3 0.02 0.05 -0.06 -0.04 2.39 2.37 1nmkA1 GLN 111 HE21 -0.07 0.35 -0.32 -0.04 6.97 6.89 1nmkA1 GLN 111 HE22 -0.07 0.52 -0.13 -0.04 7.69 7.96 1nmkA1 PHE 112 H -0.28 0.50 0.41 -0.55 8.34 8.41 1nmkA1 PHE 112 HA 0.26 0.03 1.02 -0.75 4.62 5.17 1nmkA1 PHE 112 HB2 0.17 0.03 0.02 -0.04 3.15 3.33 1nmkA1 PHE 112 HB3 0.37 0.05 -0.20 -0.04 3.06 3.25 1nmkA1 PHE 112 HD2 0.13 0.17 -0.19 -0.04 7.28 7.34 1nmkA1 PHE 112 HE2 -0.09 -0.02 -0.19 -0.04 7.38 7.03 1nmkA1 PHE 112 HZ -0.25 -0.00 -0.18 -0.04 7.32 6.85 1nmkA1 PHE 113 H 0.00 0.78 0.37 -0.55 8.34 8.94 1nmkA1 PHE 113 HA -0.04 0.26 0.80 -0.75 4.62 4.89 1nmkA1 PHE 113 HB2 -0.15 -0.01 -0.12 -0.04 3.15 2.83 1nmkA1 PHE 113 HB3 -0.14 0.00 -0.08 -0.04 3.06 2.80 1nmkA1 PHE 113 HD2 -0.14 -0.04 -0.34 -0.04 7.28 6.72 1nmkA1 PHE 113 HE2 -0.27 0.08 -0.36 -0.04 7.38 6.79 1nmkA1 PHE 113 HZ -0.41 0.01 -0.20 -0.04 7.32 6.68 1nmkA1 ILE 114 H 0.22 0.69 0.32 -0.55 8.25 8.94 1nmkA1 ILE 114 HA -0.02 0.32 1.01 -0.75 4.18 4.74 1nmkA1 ILE 114 HB 0.14 -0.06 0.15 -0.04 1.89 2.08 1nmkA1 ILE 114 HG12 0.24 0.02 -0.12 -0.04 1.49 1.58 1nmkA1 ILE 114 HG13 0.41 -0.05 -0.20 -0.04 1.21 1.33 1nmkA1 ILE 114 HG23 0.07 0.03 -0.20 -0.04 0.93 0.79 1nmkA1 ILE 114 HD13 0.44 -0.01 -0.10 -0.04 0.88 1.18 1nmkA1 CYS 115 H -0.03 0.72 0.22 -0.55 8.50 8.86 1nmkA1 CYS 115 HA 0.01 0.19 0.68 -0.75 4.58 4.71 1nmkA1 CYS 115 HB2 0.01 -0.08 0.26 -0.04 2.97 3.12 1nmkA1 CYS 115 HB3 0.04 0.09 0.00 -0.04 2.97 3.06 1nmkA1 THR 116 H 0.01 0.73 0.16 -0.55 8.28 8.64 1nmkA1 THR 116 HA 0.02 0.08 0.98 -0.75 4.39 4.72 1nmkA1 THR 116 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 1nmkA1 THR 116 HG23 0.01 0.02 -0.25 -0.04 1.22 0.95 1nmkA1 ALA 117 H 0.05 0.23 -0.15 -0.55 8.40 7.98 1nmkA1 ALA 117 HA 0.04 0.08 0.43 -0.75 4.34 4.13 1nmkA1 ALA 117 HB3 0.08 0.05 -0.07 -0.04 1.41 1.42 1nmkA1 LYS 118 H 0.03 0.18 0.09 -0.55 8.42 8.17 1nmkA1 LYS 118 HA 0.03 0.09 0.49 -0.75 4.32 4.18 1nmkA1 LYS 118 HB2 0.02 0.12 -0.08 -0.04 1.87 1.89 1nmkA1 LYS 118 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1nmkA1 LYS 118 HG2 0.02 -0.13 -0.21 -0.04 1.46 1.10 1nmkA1 LYS 118 HG3 0.03 0.17 -0.02 -0.04 1.46 1.60 1nmkA1 LYS 118 HD2 0.02 0.19 0.03 -0.04 1.69 1.90 1nmkA1 LYS 118 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 1nmkA1 LYS 118 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 1nmkA1 LYS 118 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1nmkA1 THR 119 H -0.02 0.32 0.06 -0.55 8.28 8.10 1nmkA1 THR 119 HA -0.10 0.16 0.82 -0.75 4.39 4.51 1nmkA1 THR 119 HB -0.32 -0.02 0.14 -0.04 4.32 4.08 1nmkA1 THR 119 HG23 -1.02 -0.03 -0.07 -0.04 1.22 0.06 1nmkA1 GLU 120 H -0.02 0.23 0.02 -0.55 8.60 8.29 1nmkA1 GLU 120 HA 0.02 0.06 0.39 -0.75 4.29 4.01 1nmkA1 GLU 120 HB2 0.09 0.01 0.06 -0.04 2.09 2.20 1nmkA1 GLU 120 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1nmkA1 GLU 120 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1nmkA1 GLU 120 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 1nmkA1 TRP 121 H -0.03 0.08 -0.21 -0.55 7.97 7.27 1nmkA1 TRP 121 HA 0.02 0.15 0.42 -0.75 4.62 4.45 1nmkA1 TRP 121 HB2 0.00 0.06 0.09 -0.04 3.23 3.34 1nmkA1 TRP 121 HB3 -0.00 -0.02 0.06 -0.04 3.23 3.23 1nmkA1 TRP 121 HD1 -0.03 -0.02 0.00 -0.04 7.22 7.13 1nmkA1 TRP 121 HE1 -0.15 0.03 -0.03 -0.04 10.20 10.01 1nmkA1 TRP 121 HE3 0.03 0.04 -0.34 -0.04 7.59 7.28 1nmkA1 TRP 121 HZ2 -0.51 0.02 -0.07 -0.04 7.44 6.83 1nmkA1 TRP 121 HZ3 0.07 0.02 -0.12 -0.04 7.13 7.06 1nmkA1 TRP 121 HH2 0.06 0.01 -0.09 -0.04 7.19 7.13 1nmkA1 LEU 122 H -0.44 0.34 -0.43 -0.55 8.37 7.29 1nmkA1 LEU 122 HA -0.02 0.11 0.41 -0.75 4.35 4.10 1nmkA1 LEU 122 HB2 -0.77 0.14 0.11 -0.04 1.64 1.07 1nmkA1 LEU 122 HB3 -0.83 -0.08 -0.03 -0.04 1.64 0.67 1nmkA1 LEU 122 HG -1.35 -0.05 -0.07 -0.04 1.64 0.12 1nmkA1 LEU 122 HD13 -0.29 -0.01 -0.06 -0.04 0.93 0.53 1nmkA1 LEU 122 HD23 -0.23 0.01 -0.09 -0.04 0.89 0.54 1nmkA1 ASP 123 H 0.07 0.34 -0.17 -0.55 8.40 8.08 1nmkA1 ASP 123 HA 0.34 -0.06 0.37 -0.75 4.63 4.53 1nmkA1 ASP 123 HB2 0.10 0.21 0.19 -0.04 2.71 3.16 1nmkA1 ASP 123 HB3 0.11 0.03 0.06 -0.04 2.70 2.85 1nmkA1 GLY 124 H 0.16 0.16 0.25 -0.55 8.43 8.46 1nmkA1 GLY 124 HA2 -0.52 -0.02 0.38 -0.51 4.01 3.34 1nmkA1 GLY 124 HA3 -0.20 0.11 0.45 -0.51 4.01 3.86 1nmkA1 LYS 125 H 0.12 0.48 -0.35 -0.55 8.42 8.11 1nmkA1 LYS 125 HA -0.13 0.16 0.92 -0.75 4.32 4.52 1nmkA1 LYS 125 HB2 0.19 0.21 0.06 -0.04 1.87 2.29 1nmkA1 LYS 125 HB3 -0.09 -0.11 0.04 -0.04 1.79 1.59 1nmkA1 LYS 125 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.29 1nmkA1 LYS 125 HG3 0.08 0.16 -0.22 -0.04 1.46 1.44 1nmkA1 LYS 125 HD2 0.38 0.08 0.02 -0.04 1.69 2.13 1nmkA1 LYS 125 HD3 0.21 -0.10 -0.02 -0.04 1.68 1.72 1nmkA1 LYS 125 HE2 0.22 -0.09 -0.01 -0.04 2.99 3.07 1nmkA1 LYS 125 HE3 0.09 -0.08 -0.02 -0.04 2.99 2.94 1nmkA1 HIS 126 H 0.40 0.17 0.11 -0.55 8.41 8.54 1nmkA1 HIS 126 HA 0.34 0.15 0.69 -0.75 4.63 5.06 1nmkA1 HIS 126 HB2 0.56 -0.08 -0.10 -0.04 3.26 3.61 1nmkA1 HIS 126 HB3 0.44 0.06 -0.06 -0.04 3.20 3.60 1nmkA1 HIS 126 HD2 0.14 0.02 -0.16 -0.04 6.97 6.92 1nmkA1 HIS 126 HE1 0.10 -0.08 0.01 -0.04 7.75 7.74 1nmkA1 VAL 127 H 0.26 0.21 0.15 -0.55 8.24 8.31 1nmkA1 VAL 127 HA 0.09 0.17 0.88 -0.75 4.13 4.51 1nmkA1 VAL 127 HB 0.04 -0.04 0.21 -0.04 2.12 2.29 1nmkA1 VAL 127 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1nmkA1 VAL 127 HG23 -0.35 0.03 0.06 -0.04 0.95 0.65 1nmkA1 VAL 128 H 0.03 0.22 0.20 -0.55 8.24 8.15 1nmkA1 VAL 128 HA -0.09 0.15 0.68 -0.75 4.13 4.12 1nmkA1 VAL 128 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 1nmkA1 VAL 128 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.76 1nmkA1 VAL 128 HG23 -0.60 0.01 -0.30 -0.04 0.95 0.02 1nmkA1 PHE 129 H -0.39 0.56 0.40 -0.55 8.34 8.36 1nmkA1 PHE 129 HA 0.09 0.12 0.83 -0.75 4.62 4.91 1nmkA1 PHE 129 HB2 -0.03 -0.08 0.03 -0.04 3.15 3.03 1nmkA1 PHE 129 HB3 -0.01 0.03 -0.34 -0.04 3.06 2.69 1nmkA1 PHE 129 HD2 -0.16 0.02 -0.12 -0.04 7.28 6.98 1nmkA1 PHE 129 HE2 -0.72 -0.02 -0.36 -0.04 7.38 6.24 1nmkA1 PHE 129 HZ -0.64 0.02 -0.21 -0.04 7.32 6.45 1nmkA1 GLY 130 H -0.46 0.28 0.37 -0.55 8.43 8.07 1nmkA1 GLY 130 HA2 -1.60 0.06 0.54 -0.51 4.01 2.51 1nmkA1 GLY 130 HA3 -0.81 0.12 0.54 -0.51 4.01 3.35 1nmkA1 LYS 131 H -0.55 0.58 0.37 -0.55 8.42 8.27 1nmkA1 LYS 131 HA -0.16 0.23 0.75 -0.75 4.32 4.39 1nmkA1 LYS 131 HB2 -0.00 0.06 -0.00 -0.04 1.87 1.89 1nmkA1 LYS 131 HB3 0.09 -0.04 -0.22 -0.04 1.79 1.58 1nmkA1 LYS 131 HG2 -0.04 -0.10 -0.05 -0.04 1.46 1.24 1nmkA1 LYS 131 HG3 -0.03 0.10 -0.49 -0.04 1.46 1.00 1nmkA1 LYS 131 HD2 0.07 0.06 -0.07 -0.04 1.69 1.70 1nmkA1 LYS 131 HD3 0.25 -0.06 -0.09 -0.04 1.68 1.74 1nmkA1 LYS 131 HE2 0.03 0.08 -0.07 -0.04 2.99 2.99 1nmkA1 LYS 131 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 1nmkA1 VAL 132 H -0.02 0.56 0.28 -0.55 8.24 8.51 1nmkA1 VAL 132 HA -0.12 0.09 0.61 -0.75 4.13 3.96 1nmkA1 VAL 132 HB -0.04 -0.01 0.15 -0.04 2.12 2.17 1nmkA1 VAL 132 HG13 -0.14 0.01 -0.36 -0.04 0.97 0.44 1nmkA1 VAL 132 HG23 -0.03 0.04 -0.00 -0.04 0.95 0.91 1nmkA1 LYS 133 H -0.17 0.81 0.52 -0.55 8.42 9.03 1nmkA1 LYS 133 HA -0.04 0.15 0.73 -0.75 4.32 4.41 1nmkA1 LYS 133 HB2 -0.06 -0.08 -0.04 -0.04 1.87 1.65 1nmkA1 LYS 133 HB3 -0.07 -0.07 -0.05 -0.04 1.79 1.56 1nmkA1 LYS 133 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.34 1nmkA1 LYS 133 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1nmkA1 LYS 133 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.53 1nmkA1 LYS 133 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 1nmkA1 LYS 133 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1nmkA1 LYS 133 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.90 1nmkA1 GLU 134 H -0.15 0.30 0.31 -0.55 8.60 8.52 1nmkA1 GLU 134 HA -0.06 0.14 0.76 -0.75 4.29 4.37 1nmkA1 GLU 134 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.97 1nmkA1 GLU 134 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.96 1nmkA1 GLU 134 HG2 -0.04 0.11 0.00 -0.04 2.34 2.37 1nmkA1 GLU 134 HG3 -0.05 -0.06 -0.51 -0.04 2.34 1.67 1nmkA1 GLY 135 H -0.06 0.14 0.22 -0.55 8.43 8.19 1nmkA1 GLY 135 HA2 -0.05 0.04 0.44 -0.51 4.01 3.94 1nmkA1 GLY 135 HA3 -0.08 0.34 0.99 -0.51 4.01 4.75 1nmkA1 MET 136 H -0.05 0.15 0.03 -0.55 8.47 8.04 1nmkA1 MET 136 HA -0.04 0.11 0.43 -0.75 4.52 4.27 1nmkA1 MET 136 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 1nmkA1 MET 136 HB3 -0.02 0.04 -0.00 -0.04 2.03 2.00 1nmkA1 MET 136 HG2 -0.02 0.10 -0.06 -0.04 2.63 2.61 1nmkA1 MET 136 HG3 -0.02 0.00 -0.04 -0.04 2.56 2.47 1nmkA1 MET 136 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 1nmkA1 ASN 137 H -0.03 0.05 -0.21 -0.55 8.53 7.80 1nmkA1 ASN 137 HA -0.02 0.12 0.36 -0.75 4.76 4.47 1nmkA1 ASN 137 HB2 -0.01 0.09 0.03 -0.04 2.88 2.95 1nmkA1 ASN 137 HB3 -0.01 0.02 0.08 -0.04 2.79 2.83 1nmkA1 ASN 137 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1nmkA1 ASN 137 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.69 1nmkA1 ILE 138 H -0.02 0.16 -0.41 -0.55 8.25 7.43 1nmkA1 ILE 138 HA 0.01 0.11 0.38 -0.75 4.18 3.92 1nmkA1 ILE 138 HB -0.02 0.23 0.04 -0.04 1.89 2.10 1nmkA1 ILE 138 HG12 -0.01 -0.14 0.03 -0.04 1.49 1.33 1nmkA1 ILE 138 HG13 0.01 0.03 -0.13 -0.04 1.21 1.07 1nmkA1 ILE 138 HG23 0.03 0.00 -0.32 -0.04 0.93 0.60 1nmkA1 ILE 138 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1nmkA1 VAL 139 H -0.02 0.30 -0.20 -0.55 8.24 7.76 1nmkA1 VAL 139 HA -0.04 0.05 0.37 -0.75 4.13 3.76 1nmkA1 VAL 139 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1nmkA1 VAL 139 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1nmkA1 VAL 139 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1nmkA1 GLU 140 H -0.02 0.40 -0.26 -0.55 8.60 8.19 1nmkA1 GLU 140 HA -0.02 0.01 0.37 -0.75 4.29 3.90 1nmkA1 GLU 140 HB2 -0.02 0.10 0.14 -0.04 2.09 2.28 1nmkA1 GLU 140 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1nmkA1 GLU 140 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1nmkA1 GLU 140 HG3 -0.01 0.12 0.04 -0.04 2.34 2.44 1nmkA1 ALA 141 H -0.01 0.37 -0.29 -0.55 8.40 7.92 1nmkA1 ALA 141 HA -0.05 0.02 0.31 -0.75 4.34 3.87 1nmkA1 ALA 141 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1nmkA1 MET 142 H 0.01 0.44 -0.27 -0.55 8.47 8.10 1nmkA1 MET 142 HA 0.20 0.03 0.40 -0.75 4.52 4.40 1nmkA1 MET 142 HB2 -0.07 0.14 0.06 -0.04 2.15 2.24 1nmkA1 MET 142 HB3 -0.09 -0.05 -0.05 -0.04 2.03 1.80 1nmkA1 MET 142 HG2 -0.04 -0.04 -0.05 -0.04 2.63 2.45 1nmkA1 MET 142 HG3 -0.00 0.18 -0.00 -0.04 2.56 2.69 1nmkA1 MET 142 HE3 -0.95 -0.01 -0.11 -0.04 2.10 0.99 1nmkA1 GLU 143 H -0.02 0.42 -0.37 -0.55 8.60 8.09 1nmkA1 GLU 143 HA -0.00 -0.01 0.28 -0.75 4.29 3.80 1nmkA1 GLU 143 HB2 -0.03 0.36 0.15 -0.04 2.09 2.52 1nmkA1 GLU 143 HB3 -0.02 -0.08 -0.07 -0.04 1.99 1.77 1nmkA1 GLU 143 HG2 -0.00 -0.06 -0.12 -0.04 2.34 2.12 1nmkA1 GLU 143 HG3 -0.02 0.17 -0.04 -0.04 2.34 2.41 1nmkA1 ARG 144 H -0.14 0.36 -0.37 -0.55 8.46 7.76 1nmkA1 ARG 144 HA -0.16 0.01 0.42 -0.75 4.34 3.85 1nmkA1 ARG 144 HB2 -0.52 0.28 0.09 -0.04 1.90 1.71 1nmkA1 ARG 144 HB3 -0.56 -0.04 0.02 -0.04 1.80 1.18 1nmkA1 ARG 144 HG2 -0.19 -0.04 0.02 -0.04 1.67 1.42 1nmkA1 ARG 144 HG3 -0.16 -0.04 0.04 -0.04 1.67 1.48 1nmkA1 ARG 144 HD2 -0.11 -0.09 0.02 -0.04 3.22 3.00 1nmkA1 ARG 144 HD3 -0.10 -0.03 -0.07 -0.04 3.22 2.98 1nmkA1 PHE 145 H -0.02 0.40 -0.53 -0.55 8.34 7.63 1nmkA1 PHE 145 HA 0.01 0.16 0.87 -0.75 4.62 4.91 1nmkA1 PHE 145 HB2 0.00 0.16 0.11 -0.04 3.15 3.38 1nmkA1 PHE 145 HB3 0.02 -0.23 0.20 -0.04 3.06 3.00 1nmkA1 PHE 145 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 1nmkA1 PHE 145 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1nmkA1 PHE 145 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1nmkA1 GLY 146 H 0.04 0.36 -0.22 -0.55 8.43 8.07 1nmkA1 GLY 146 HA2 0.08 0.12 0.69 -0.51 4.01 4.39 1nmkA1 GLY 146 HA3 0.05 0.04 0.32 -0.51 4.01 3.92 1nmkA1 SER 147 H 0.05 0.49 0.34 -0.55 8.46 8.80 1nmkA1 SER 147 HA 0.03 0.13 0.61 -0.75 4.49 4.51 1nmkA1 SER 147 HB2 0.03 -0.12 0.17 -0.04 3.95 3.99 1nmkA1 SER 147 HB3 0.04 0.23 -0.13 -0.04 3.93 4.03 1nmkA1 ARG 148 H 0.03 0.19 0.19 -0.55 8.46 8.31 1nmkA1 ARG 148 HA 0.05 0.10 0.37 -0.75 4.34 4.11 1nmkA1 ARG 148 HB2 0.02 -0.03 0.15 -0.04 1.90 1.99 1nmkA1 ARG 148 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1nmkA1 ARG 148 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1nmkA1 ARG 148 HG3 0.02 0.00 0.11 -0.04 1.67 1.76 1nmkA1 ARG 148 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 1nmkA1 ARG 148 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1nmkA1 ASN 149 H 0.03 0.03 -0.22 -0.55 8.53 7.83 1nmkA1 ASN 149 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1nmkA1 ASN 149 HB2 0.03 0.04 0.14 -0.04 2.88 3.04 1nmkA1 ASN 149 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 1nmkA1 ASN 149 HD21 0.03 0.07 -0.01 -0.04 7.03 7.08 1nmkA1 ASN 149 HD22 0.02 -0.03 0.02 -0.04 7.74 7.72 1nmkA1 GLY 150 H 0.05 0.52 -0.25 -0.55 8.43 8.21 1nmkA1 GLY 150 HA2 0.05 0.13 0.15 -0.51 4.01 3.83 1nmkA1 GLY 150 HA3 0.05 0.11 0.49 -0.51 4.01 4.15 1nmkA1 LYS 151 H 0.05 -0.02 -0.29 -0.55 8.42 7.60 1nmkA1 LYS 151 HA 0.06 0.13 0.55 -0.75 4.32 4.31 1nmkA1 LYS 151 HB2 0.04 -0.00 0.05 -0.04 1.87 1.92 1nmkA1 LYS 151 HB3 0.04 -0.09 0.04 -0.04 1.79 1.74 1nmkA1 LYS 151 HG2 0.05 0.18 -0.23 -0.04 1.46 1.42 1nmkA1 LYS 151 HG3 0.05 0.01 0.06 -0.04 1.46 1.53 1nmkA1 LYS 151 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1nmkA1 LYS 151 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 1nmkA1 LYS 151 HE2 0.03 0.07 -0.04 -0.04 2.99 3.01 1nmkA1 LYS 151 HE3 0.03 0.00 -0.00 -0.04 2.99 2.99 1nmkA1 THR 152 H 0.07 0.13 0.24 -0.55 8.28 8.17 1nmkA1 THR 152 HA 0.09 0.33 0.91 -0.75 4.39 4.97 1nmkA1 THR 152 HB 0.09 -0.00 0.16 -0.04 4.32 4.52 1nmkA1 THR 152 HG23 0.09 0.01 -0.03 -0.04 1.22 1.24 1nmkA1 SER 153 H 0.13 0.61 0.35 -0.55 8.46 9.01 1nmkA1 SER 153 HA 0.06 0.08 0.58 -0.75 4.49 4.46 1nmkA1 SER 153 HB2 0.09 -0.06 0.12 -0.04 3.95 4.06 1nmkA1 SER 153 HB3 0.09 0.02 0.08 -0.04 3.93 4.08 1nmkA1 LYS 154 H 0.04 0.18 0.03 -0.55 8.42 8.12 1nmkA1 LYS 154 HA -0.05 0.16 0.65 -0.75 4.32 4.33 1nmkA1 LYS 154 HB2 -0.54 -0.01 -0.04 -0.04 1.87 1.25 1nmkA1 LYS 154 HB3 -0.26 -0.06 0.03 -0.04 1.79 1.45 1nmkA1 LYS 154 HG2 -0.07 0.12 0.01 -0.04 1.46 1.48 1nmkA1 LYS 154 HG3 -0.03 -0.05 -0.39 -0.04 1.46 0.95 1nmkA1 LYS 154 HD2 -0.76 -0.01 -0.08 -0.04 1.69 0.80 1nmkA1 LYS 154 HD3 -0.25 -0.01 -0.06 -0.04 1.68 1.32 1nmkA1 LYS 154 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1nmkA1 LYS 154 HE3 0.16 0.01 -0.05 -0.04 2.99 3.06 1nmkA1 LYS 155 H -0.05 0.12 0.13 -0.55 8.42 8.07 1nmkA1 LYS 155 HA 0.02 0.14 0.50 -0.75 4.32 4.23 1nmkA1 LYS 155 HB2 -0.02 -0.09 0.21 -0.04 1.87 1.93 1nmkA1 LYS 155 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 1nmkA1 LYS 155 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 1nmkA1 LYS 155 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1nmkA1 LYS 155 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1nmkA1 LYS 155 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1nmkA1 LYS 155 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1nmkA1 LYS 155 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1nmkA1 ILE 156 H 0.07 0.28 0.27 -0.55 8.25 8.31 1nmkA1 ILE 156 HA 0.02 0.31 1.02 -0.75 4.18 4.78 1nmkA1 ILE 156 HB 0.16 -0.05 0.28 -0.04 1.89 2.24 1nmkA1 ILE 156 HG12 0.02 0.20 -0.01 -0.04 1.49 1.66 1nmkA1 ILE 156 HG13 0.07 0.02 0.03 -0.04 1.21 1.29 1nmkA1 ILE 156 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1nmkA1 ILE 156 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.65 1nmkA1 THR 157 H 0.07 0.57 0.27 -0.55 8.28 8.64 1nmkA1 THR 157 HA 0.13 0.22 1.19 -0.75 4.39 5.18 1nmkA1 THR 157 HB 0.05 0.17 -0.15 -0.04 4.32 4.35 1nmkA1 THR 157 HG23 0.05 -0.01 -0.34 -0.04 1.22 0.88 1nmkA1 ILE 158 H 0.03 0.74 0.20 -0.55 8.25 8.67 1nmkA1 ILE 158 HA 0.05 0.14 0.84 -0.75 4.18 4.45 1nmkA1 ILE 158 HB -0.15 0.10 0.19 -0.04 1.89 1.99 1nmkA1 ILE 158 HG12 -0.21 -0.02 -0.11 -0.04 1.49 1.11 1nmkA1 ILE 158 HG13 -0.05 -0.02 -0.15 -0.04 1.21 0.95 1nmkA1 ILE 158 HG23 -0.34 -0.04 -0.15 -0.04 0.93 0.35 1nmkA1 ILE 158 HD13 -0.84 -0.01 -0.11 -0.04 0.88 -0.12 1nmkA1 ALA 159 H 0.06 0.48 0.23 -0.55 8.40 8.63 1nmkA1 ALA 159 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1nmkA1 ALA 159 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 1nmkA1 ASP 160 H 0.06 0.34 0.12 -0.55 8.40 8.37 1nmkA1 ASP 160 HA 0.01 0.15 0.47 -0.75 4.63 4.50 1nmkA1 ASP 160 HB2 0.08 0.11 -0.22 -0.04 2.71 2.64 1nmkA1 ASP 160 HB3 0.18 -0.10 -0.08 -0.04 2.70 2.66 1nmkA1 CYS 161 H -0.07 0.41 0.25 -0.55 8.50 8.54 1nmkA1 CYS 161 HA -0.82 0.05 0.57 -0.75 4.58 3.62 1nmkA1 CYS 161 HB2 -0.02 0.09 0.26 -0.04 2.97 3.27 1nmkA1 CYS 161 HB3 -0.06 -0.04 0.05 -0.04 2.97 2.88 1nmkA1 GLY 162 H -0.89 0.35 0.35 -0.55 8.43 7.70 1nmkA1 GLY 162 HA2 -0.11 0.20 0.32 -0.51 4.01 3.91 1nmkA1 GLY 162 HA3 -0.00 0.04 0.42 -0.51 4.01 3.96 1nmkA1 GLN 163 H 0.09 0.22 0.21 -0.55 8.47 8.43 1nmkA1 GLN 163 HA 0.12 0.20 1.17 -0.75 4.36 5.11 1nmkA1 GLN 163 HB2 0.03 -0.03 0.01 -0.04 2.15 2.12 1nmkA1 GLN 163 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1nmkA1 GLN 163 HG2 0.05 0.04 -0.22 -0.04 2.40 2.24 1nmkA1 GLN 163 HG3 0.06 0.10 0.10 -0.04 2.39 2.61 1nmkA1 GLN 163 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1nmkA1 GLN 163 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 1nmkA1 LEU 164 H 0.13 0.79 0.36 -0.55 8.37 9.10 1nmkA1 LEU 164 HA 0.07 0.11 0.91 -0.75 4.35 4.69 1nmkA1 LEU 164 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 1nmkA1 LEU 164 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1nmkA1 LEU 164 HG 0.24 -0.04 -0.27 -0.04 1.64 1.53 1nmkA1 LEU 164 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.70 1nmkA1 LEU 164 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 1nmkA1 GLU 165 H 0.03 0.12 0.05 -0.55 8.60 8.25 1nmkA1 GLU 165 HA 0.02 0.25 0.66 -0.75 4.29 4.47 1nmkA1 GLU 165 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1nmkA1 GLU 165 HB3 0.01 0.03 0.06 -0.04 1.99 2.06 1nmkA1 GLU 165 HG2 0.03 0.11 -0.17 -0.04 2.34 2.27 1nmkA1 GLU 165 HG3 0.03 -0.06 -0.51 -0.04 2.34 1.76