============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 9 0.840 -4.857 -13.655 -8.428 -99.200 -91.000 PHE 14 1.000 -3.414 -9.735 -5.912 -99.200 -91.000 TRP 58 1.040 -46.617 -43.625 60.129 -99.200 -91.000 TRP6 58 1.020 -44.452 -43.904 61.027 -99.200 -91.000 HIS 64 0.900 -60.955 -46.023 60.561 -99.200 -91.000 HIS 65 0.900 -59.866 -48.428 69.164 -99.200 -91.000 HIS 66 0.900 -67.009 -47.181 71.150 -99.200 -91.000 HIS 67 0.900 -69.325 -46.795 62.845 -99.200 -91.000 HIS 68 0.900 -73.178 -50.020 69.882 -99.200 -91.000 HIS 69 0.900 -76.030 -49.069 62.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwtA16 MET 1 HA -0.00 -0.03 0.21 -0.75 4.52 3.95 2nwtA16 MET 1 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.10 2nwtA16 MET 1 HB3 -0.00 0.05 -0.08 -0.04 2.03 1.95 2nwtA16 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2nwtA16 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 2nwtA16 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2nwtA16 PRO 2 HA -0.00 0.03 0.51 -0.51 4.44 4.47 2nwtA16 PRO 2 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2nwtA16 PRO 2 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2nwtA16 PRO 2 HG2 -0.01 0.00 0.07 -0.04 2.03 2.06 2nwtA16 PRO 2 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2nwtA16 PRO 2 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 2nwtA16 PRO 2 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 2nwtA16 LYS 3 H -0.00 0.20 0.22 -0.55 8.42 8.28 2nwtA16 LYS 3 HA -0.00 0.13 0.87 -0.75 4.32 4.56 2nwtA16 LYS 3 HB2 -0.00 0.09 -0.20 -0.04 1.87 1.72 2nwtA16 LYS 3 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2nwtA16 LYS 3 HG2 -0.00 0.21 -0.06 -0.04 1.46 1.57 2nwtA16 LYS 3 HG3 -0.00 -0.07 0.09 -0.04 1.46 1.43 2nwtA16 LYS 3 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2nwtA16 LYS 3 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2nwtA16 LYS 3 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2nwtA16 LYS 3 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2nwtA16 ILE 4 H -0.01 0.11 0.13 -0.55 8.25 7.94 2nwtA16 ILE 4 HA -0.01 0.05 0.53 -0.75 4.18 3.99 2nwtA16 ILE 4 HB -0.01 0.10 0.03 -0.04 1.89 1.96 2nwtA16 ILE 4 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.35 2nwtA16 ILE 4 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 2nwtA16 ILE 4 HG23 -0.01 0.00 0.02 -0.04 0.93 0.91 2nwtA16 ILE 4 HD13 -0.00 -0.00 0.08 -0.04 0.88 0.91 2nwtA16 ILE 5 H -0.01 0.15 0.22 -0.55 8.25 8.06 2nwtA16 ILE 5 HA 0.00 0.18 0.89 -0.75 4.18 4.49 2nwtA16 ILE 5 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 2nwtA16 ILE 5 HG12 -0.00 0.07 -0.09 -0.04 1.49 1.44 2nwtA16 ILE 5 HG13 -0.01 0.00 0.04 -0.04 1.21 1.20 2nwtA16 ILE 5 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 2nwtA16 ILE 5 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 2nwtA16 GLU 6 H 0.01 0.14 0.16 -0.55 8.60 8.36 2nwtA16 GLU 6 HA 0.02 0.22 0.98 -0.75 4.29 4.76 2nwtA16 GLU 6 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2nwtA16 GLU 6 HB3 0.03 0.06 0.01 -0.04 1.99 2.04 2nwtA16 GLU 6 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2nwtA16 GLU 6 HG3 0.01 0.05 -0.04 -0.04 2.34 2.33 2nwtA16 ALA 7 H 0.05 0.28 0.20 -0.55 8.40 8.39 2nwtA16 ALA 7 HA 0.07 0.11 0.77 -0.75 4.34 4.53 2nwtA16 ALA 7 HB3 0.12 -0.00 -0.40 -0.04 1.41 1.09 2nwtA16 VAL 8 H 0.09 1.00 0.20 -0.55 8.24 8.98 2nwtA16 VAL 8 HA 0.12 0.12 0.91 -0.75 4.13 4.52 2nwtA16 VAL 8 HB 0.03 0.03 -0.04 -0.04 2.12 2.10 2nwtA16 VAL 8 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2nwtA16 VAL 8 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 2nwtA16 TYR 9 H 0.20 0.16 0.08 -0.55 8.29 8.18 2nwtA16 TYR 9 HA -0.28 0.40 0.96 -0.75 4.56 4.89 2nwtA16 TYR 9 HB2 -0.82 -0.03 0.03 -0.04 3.06 2.20 2nwtA16 TYR 9 HB3 -0.16 -0.02 0.17 -0.04 2.98 2.92 2nwtA16 TYR 9 HD2 -0.91 -0.01 -0.26 -0.04 7.15 5.92 2nwtA16 TYR 9 HE2 -0.21 0.08 -0.22 -0.04 6.85 6.45 2nwtA16 GLU 10 H -0.34 0.65 0.43 -0.55 8.60 8.79 2nwtA16 GLU 10 HA -0.29 0.10 0.79 -0.75 4.29 4.13 2nwtA16 GLU 10 HB2 -0.12 0.08 0.06 -0.04 2.09 2.07 2nwtA16 GLU 10 HB3 -0.13 -0.01 -0.00 -0.04 1.99 1.81 2nwtA16 GLU 10 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 2nwtA16 GLU 10 HG3 -0.06 -0.00 -0.39 -0.04 2.34 1.85 2nwtA16 ASN 11 H -0.24 0.20 0.14 -0.55 8.53 8.08 2nwtA16 ASN 11 HA -0.15 0.05 0.32 -0.75 4.76 4.23 2nwtA16 ASN 11 HB2 -0.12 -0.04 -0.23 -0.04 2.88 2.45 2nwtA16 ASN 11 HB3 -0.14 0.15 0.03 -0.04 2.79 2.79 2nwtA16 ASN 11 HD21 -0.06 0.02 0.00 -0.04 7.03 6.95 2nwtA16 ASN 11 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 2nwtA16 GLY 12 H -0.68 0.01 -0.43 -0.55 8.43 6.78 2nwtA16 GLY 12 HA2 -0.31 -0.01 0.20 -0.51 4.01 3.37 2nwtA16 GLY 12 HA3 -0.13 0.13 0.60 -0.51 4.01 4.10 2nwtA16 VAL 13 H -0.61 0.34 -0.30 -0.55 8.24 7.11 2nwtA16 VAL 13 HA -0.05 0.14 0.84 -0.75 4.13 4.31 2nwtA16 VAL 13 HB -0.13 0.05 -0.03 -0.04 2.12 1.97 2nwtA16 VAL 13 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 2nwtA16 VAL 13 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.60 2nwtA16 PHE 14 H 0.20 0.19 0.10 -0.55 8.34 8.28 2nwtA16 PHE 14 HA 0.12 0.10 0.87 -0.75 4.62 4.96 2nwtA16 PHE 14 HB2 0.07 0.02 0.11 -0.04 3.15 3.32 2nwtA16 PHE 14 HB3 0.07 0.00 -0.12 -0.04 3.06 2.97 2nwtA16 PHE 14 HD2 0.11 0.00 -0.11 -0.04 7.28 7.24 2nwtA16 PHE 14 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.27 2nwtA16 PHE 14 HZ -0.20 0.02 -0.07 -0.04 7.32 7.02 2nwtA16 LYS 15 H 0.11 0.52 -0.02 -0.55 8.42 8.47 2nwtA16 LYS 15 HA 0.06 0.19 0.86 -0.75 4.32 4.67 2nwtA16 LYS 15 HB2 0.01 0.12 0.28 -0.04 1.87 2.25 2nwtA16 LYS 15 HB3 0.01 0.06 0.05 -0.04 1.79 1.88 2nwtA16 LYS 15 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 2nwtA16 LYS 15 HG3 -0.03 -0.10 -0.33 -0.04 1.46 0.96 2nwtA16 LYS 15 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.53 2nwtA16 LYS 15 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 2nwtA16 LYS 15 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 2nwtA16 LYS 15 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2nwtA16 PRO 16 HA 0.06 0.01 0.53 -0.51 4.44 4.53 2nwtA16 PRO 16 HB2 0.03 0.18 0.13 -0.04 2.28 2.58 2nwtA16 PRO 16 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 2nwtA16 PRO 16 HG2 0.03 0.03 0.03 -0.04 2.03 2.07 2nwtA16 PRO 16 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 2nwtA16 PRO 16 HD2 0.04 0.10 0.26 -0.04 3.68 4.04 2nwtA16 PRO 16 HD3 0.07 0.18 0.10 -0.04 3.65 3.96 2nwtA16 LEU 17 H 0.03 0.71 0.47 -0.55 8.37 9.03 2nwtA16 LEU 17 HA 0.02 0.20 0.86 -0.75 4.35 4.67 2nwtA16 LEU 17 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2nwtA16 LEU 17 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 2nwtA16 LEU 17 HG 0.03 -0.05 -0.29 -0.04 1.64 1.30 2nwtA16 LEU 17 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2nwtA16 LEU 17 HD23 0.02 0.04 -0.10 -0.04 0.89 0.82 2nwtA16 GLN 18 H 0.02 0.03 0.21 -0.55 8.47 8.18 2nwtA16 GLN 18 HA 0.01 0.18 0.90 -0.75 4.36 4.70 2nwtA16 GLN 18 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2nwtA16 GLN 18 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 2nwtA16 GLN 18 HG2 0.01 0.09 -0.03 -0.04 2.40 2.43 2nwtA16 GLN 18 HG3 0.01 -0.11 0.05 -0.04 2.39 2.30 2nwtA16 GLN 18 HE21 0.01 -0.08 0.08 -0.04 6.97 6.94 2nwtA16 GLN 18 HE22 0.01 0.22 0.10 -0.04 7.69 7.98 2nwtA16 LYS 19 H 0.01 0.15 0.10 -0.55 8.42 8.13 2nwtA16 LYS 19 HA 0.01 0.08 0.60 -0.75 4.32 4.26 2nwtA16 LYS 19 HB2 0.01 0.01 0.06 -0.04 1.87 1.92 2nwtA16 LYS 19 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2nwtA16 LYS 19 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 2nwtA16 LYS 19 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 2nwtA16 LYS 19 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2nwtA16 LYS 19 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2nwtA16 LYS 19 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2nwtA16 LYS 19 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2nwtA16 VAL 20 H 0.01 0.17 0.22 -0.55 8.24 8.09 2nwtA16 VAL 20 HA 0.01 0.16 0.75 -0.75 4.13 4.29 2nwtA16 VAL 20 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2nwtA16 VAL 20 HG13 0.00 -0.07 0.04 -0.04 0.97 0.90 2nwtA16 VAL 20 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2nwtA16 ASP 21 H 0.00 0.15 0.15 -0.55 8.40 8.15 2nwtA16 ASP 21 HA 0.00 0.24 0.80 -0.75 4.63 4.92 2nwtA16 ASP 21 HB2 0.00 0.02 -0.08 -0.04 2.71 2.61 2nwtA16 ASP 21 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 2nwtA16 LEU 22 H 0.00 -0.05 -0.14 -0.55 8.37 7.64 2nwtA16 LEU 22 HA 0.00 0.11 0.46 -0.75 4.35 4.17 2nwtA16 LEU 22 HB2 0.00 0.03 0.00 -0.04 1.64 1.63 2nwtA16 LEU 22 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 2nwtA16 LEU 22 HG 0.00 -0.14 0.04 -0.04 1.64 1.50 2nwtA16 LEU 22 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2nwtA16 LEU 22 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 2nwtA16 LYS 23 H 0.00 0.09 0.10 -0.55 8.42 8.05 2nwtA16 LYS 23 HA 0.00 0.24 0.81 -0.75 4.32 4.62 2nwtA16 LYS 23 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2nwtA16 LYS 23 HB3 0.00 0.03 0.07 -0.04 1.79 1.85 2nwtA16 LYS 23 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2nwtA16 LYS 23 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 2nwtA16 LYS 23 HD2 0.00 -0.14 -0.34 -0.04 1.69 1.17 2nwtA16 LYS 23 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2nwtA16 LYS 23 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2nwtA16 LYS 23 HE3 0.00 0.07 -0.06 -0.04 2.99 2.97 2nwtA16 GLU 24 H 0.01 0.13 0.11 -0.55 8.60 8.30 2nwtA16 GLU 24 HA 0.01 0.05 0.49 -0.75 4.29 4.08 2nwtA16 GLU 24 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 2nwtA16 GLU 24 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2nwtA16 GLU 24 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 2nwtA16 GLU 24 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 2nwtA16 GLY 25 H 0.01 0.11 0.16 -0.55 8.43 8.16 2nwtA16 GLY 25 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 2nwtA16 GLY 25 HA3 0.01 0.07 0.58 -0.51 4.01 4.16 2nwtA16 GLU 26 H 0.01 0.11 0.01 -0.55 8.60 8.18 2nwtA16 GLU 26 HA -0.00 0.16 0.83 -0.75 4.29 4.53 2nwtA16 GLU 26 HB2 0.00 0.15 -0.02 -0.04 2.09 2.18 2nwtA16 GLU 26 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 2nwtA16 GLU 26 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.21 2nwtA16 GLU 26 HG3 -0.01 0.06 -0.24 -0.04 2.34 2.11 2nwtA16 ARG 27 H -0.00 0.17 0.07 -0.55 8.46 8.14 2nwtA16 ARG 27 HA -0.01 0.03 0.35 -0.75 4.34 3.96 2nwtA16 ARG 27 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 2nwtA16 ARG 27 HB3 -0.01 -0.00 0.14 -0.04 1.80 1.89 2nwtA16 ARG 27 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2nwtA16 ARG 27 HG3 -0.01 0.04 -0.20 -0.04 1.67 1.46 2nwtA16 ARG 27 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2nwtA16 ARG 27 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2nwtA16 VAL 28 H -0.02 0.23 0.30 -0.55 8.24 8.20 2nwtA16 VAL 28 HA -0.03 0.17 0.91 -0.75 4.13 4.42 2nwtA16 VAL 28 HB -0.06 0.04 0.03 -0.04 2.12 2.10 2nwtA16 VAL 28 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.62 2nwtA16 VAL 28 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 2nwtA16 LYS 29 H -0.06 0.19 0.17 -0.55 8.42 8.17 2nwtA16 LYS 29 HA -0.08 0.18 0.96 -0.75 4.32 4.63 2nwtA16 LYS 29 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 2nwtA16 LYS 29 HB3 -0.06 0.06 -0.02 -0.04 1.79 1.74 2nwtA16 LYS 29 HG2 -0.04 0.05 -0.06 -0.04 1.46 1.37 2nwtA16 LYS 29 HG3 -0.03 -0.03 -0.17 -0.04 1.46 1.19 2nwtA16 LYS 29 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 2nwtA16 LYS 29 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 2nwtA16 LYS 29 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2nwtA16 LYS 29 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2nwtA16 ILE 30 H -0.14 0.18 0.14 -0.55 8.25 7.88 2nwtA16 ILE 30 HA -0.20 0.16 0.91 -0.75 4.18 4.30 2nwtA16 ILE 30 HB -0.26 0.00 0.02 -0.04 1.89 1.61 2nwtA16 ILE 30 HG12 -0.32 -0.02 0.00 -0.04 1.49 1.11 2nwtA16 ILE 30 HG13 -1.04 0.01 -0.04 -0.04 1.21 0.09 2nwtA16 ILE 30 HG23 -0.53 0.01 -0.09 -0.04 0.93 0.28 2nwtA16 ILE 30 HD13 -0.56 0.02 -0.28 -0.04 0.88 0.02 2nwtA16 LYS 31 H -0.09 0.27 0.17 -0.55 8.42 8.22 2nwtA16 LYS 31 HA -0.04 0.15 0.81 -0.75 4.32 4.48 2nwtA16 LYS 31 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 2nwtA16 LYS 31 HB3 -0.02 0.06 -0.07 -0.04 1.79 1.72 2nwtA16 LYS 31 HG2 -0.03 0.02 0.02 -0.04 1.46 1.44 2nwtA16 LYS 31 HG3 -0.04 0.01 -0.39 -0.04 1.46 1.00 2nwtA16 LYS 31 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 2nwtA16 LYS 31 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2nwtA16 LYS 31 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 2nwtA16 LYS 31 HE3 -0.03 -0.02 -0.11 -0.04 2.99 2.79 2nwtA16 LEU 32 H -0.01 0.18 0.13 -0.55 8.37 8.12 2nwtA16 LEU 32 HA 0.02 0.14 0.73 -0.75 4.35 4.48 2nwtA16 LEU 32 HB2 0.02 0.12 0.02 -0.04 1.64 1.76 2nwtA16 LEU 32 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 2nwtA16 LEU 32 HG 0.00 0.02 0.10 -0.04 1.64 1.72 2nwtA16 LEU 32 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2nwtA16 LEU 32 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.78 2nwtA16 GLU 33 H 0.02 0.07 0.20 -0.55 8.60 8.34 2nwtA16 GLU 33 HA 0.01 0.06 0.33 -0.75 4.29 3.93 2nwtA16 GLU 33 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 2nwtA16 GLU 33 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 2nwtA16 GLU 33 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 2nwtA16 GLU 33 HG3 0.01 0.00 0.05 -0.04 2.34 2.37 2nwtA16 LEU 34 H 0.01 0.17 0.22 -0.55 8.37 8.22 2nwtA16 LEU 34 HA 0.01 0.15 0.89 -0.75 4.35 4.64 2nwtA16 LEU 34 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 2nwtA16 LEU 34 HB3 0.00 0.14 0.09 -0.04 1.64 1.83 2nwtA16 LEU 34 HG 0.00 0.16 -0.33 -0.04 1.64 1.43 2nwtA16 LEU 34 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2nwtA16 LEU 34 HD23 0.00 -0.01 0.06 -0.04 0.89 0.91 2nwtA16 LYS 35 H 0.00 0.12 0.15 -0.55 8.42 8.15 2nwtA16 LYS 35 HA 0.00 0.17 0.85 -0.75 4.32 4.58 2nwtA16 LYS 35 HB2 0.00 0.07 0.09 -0.04 1.87 1.99 2nwtA16 LYS 35 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 2nwtA16 LYS 35 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2nwtA16 LYS 35 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 2nwtA16 LYS 35 HD2 0.00 0.09 -0.15 -0.04 1.69 1.60 2nwtA16 LYS 35 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2nwtA16 LYS 35 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2nwtA16 LYS 35 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2nwtA16 VAL 36 H 0.00 0.15 0.15 -0.55 8.24 8.00 2nwtA16 VAL 36 HA 0.00 0.17 0.94 -0.75 4.13 4.49 2nwtA16 VAL 36 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2nwtA16 VAL 36 HG13 0.00 0.05 -0.05 -0.04 0.97 0.93 2nwtA16 VAL 36 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2nwtA16 GLU 37 H 0.00 0.13 0.12 -0.55 8.60 8.31 2nwtA16 GLU 37 HA 0.00 0.12 0.68 -0.75 4.29 4.34 2nwtA16 GLU 37 HB2 0.00 -0.03 0.18 -0.04 2.09 2.19 2nwtA16 GLU 37 HB3 0.00 0.09 0.03 -0.04 1.99 2.08 2nwtA16 GLU 37 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 2nwtA16 GLU 37 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 2nwtA16 PRO 38 HA 0.00 0.06 0.32 -0.51 4.44 4.31 2nwtA16 PRO 38 HB2 0.00 0.08 0.15 -0.04 2.28 2.47 2nwtA16 PRO 38 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 2nwtA16 PRO 38 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 2nwtA16 PRO 38 HG3 0.00 0.07 0.12 -0.04 2.03 2.17 2nwtA16 PRO 38 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 2nwtA16 PRO 38 HD3 0.00 0.17 0.37 -0.04 3.65 4.16 2nwtA16 ILE 39 H 0.00 0.04 0.13 -0.55 8.25 7.87 2nwtA16 ILE 39 HA 0.00 0.09 0.42 -0.75 4.18 3.93 2nwtA16 ILE 39 HB 0.00 0.03 0.10 -0.04 1.89 1.98 2nwtA16 ILE 39 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 2nwtA16 ILE 39 HG13 0.00 0.02 -0.23 -0.04 1.21 0.96 2nwtA16 ILE 39 HG23 0.00 -0.00 0.06 -0.04 0.93 0.95 2nwtA16 ILE 39 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2nwtA16 ASP 40 H 0.00 0.18 0.19 -0.55 8.40 8.22 2nwtA16 ASP 40 HA 0.00 0.17 0.86 -0.75 4.63 4.91 2nwtA16 ASP 40 HB2 0.00 0.10 -0.12 -0.04 2.71 2.65 2nwtA16 ASP 40 HB3 0.00 -0.03 0.02 -0.04 2.70 2.64 2nwtA16 LEU 41 H 0.00 0.17 0.13 -0.55 8.37 8.13 2nwtA16 LEU 41 HA 0.00 0.12 0.79 -0.75 4.35 4.50 2nwtA16 LEU 41 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 2nwtA16 LEU 41 HB3 0.00 -0.01 0.08 -0.04 1.64 1.68 2nwtA16 LEU 41 HG 0.00 0.24 -0.14 -0.04 1.64 1.70 2nwtA16 LEU 41 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 2nwtA16 LEU 41 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2nwtA16 GLY 42 H 0.00 0.12 0.18 -0.55 8.43 8.18 2nwtA16 GLY 42 HA2 0.00 0.10 0.64 -0.51 4.01 4.24 2nwtA16 GLY 42 HA3 0.00 0.04 0.31 -0.51 4.01 3.86 2nwtA16 GLU 43 H 0.00 0.07 0.16 -0.55 8.60 8.28 2nwtA16 GLU 43 HA 0.00 0.12 0.50 -0.75 4.29 4.16 2nwtA16 GLU 43 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 2nwtA16 GLU 43 HB3 0.00 0.14 0.07 -0.04 1.99 2.16 2nwtA16 GLU 43 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 2nwtA16 GLU 43 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2nwtA16 PRO 44 HA 0.00 0.07 0.59 -0.51 4.44 4.59 2nwtA16 PRO 44 HB2 0.00 0.12 0.02 -0.04 2.28 2.38 2nwtA16 PRO 44 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2nwtA16 PRO 44 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2nwtA16 PRO 44 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2nwtA16 PRO 44 HD2 0.00 0.05 0.22 -0.04 3.68 3.92 2nwtA16 PRO 44 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2nwtA16 VAL 45 H 0.00 0.09 0.16 -0.55 8.24 7.94 2nwtA16 VAL 45 HA 0.00 0.12 0.67 -0.75 4.13 4.17 2nwtA16 VAL 45 HB 0.00 0.02 0.06 -0.04 2.12 2.16 2nwtA16 VAL 45 HG13 0.00 0.04 0.07 -0.04 0.97 1.04 2nwtA16 VAL 45 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2nwtA16 SER 46 H 0.00 0.07 0.15 -0.55 8.46 8.14 2nwtA16 SER 46 HA 0.00 0.16 0.57 -0.75 4.49 4.47 2nwtA16 SER 46 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2nwtA16 SER 46 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 2nwtA16 VAL 47 H 0.00 0.21 0.18 -0.55 8.24 8.09 2nwtA16 VAL 47 HA 0.00 0.17 0.74 -0.75 4.13 4.28 2nwtA16 VAL 47 HB 0.00 0.07 -0.17 -0.04 2.12 1.97 2nwtA16 VAL 47 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 2nwtA16 VAL 47 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 2nwtA16 GLU 48 H 0.00 0.17 0.12 -0.55 8.60 8.35 2nwtA16 GLU 48 HA 0.00 0.05 0.57 -0.75 4.29 4.16 2nwtA16 GLU 48 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 2nwtA16 GLU 48 HB3 0.00 -0.06 0.05 -0.04 1.99 1.95 2nwtA16 GLU 48 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2nwtA16 GLU 48 HG3 0.00 0.00 0.09 -0.04 2.34 2.40 2nwtA16 GLU 49 H 0.00 0.16 0.27 -0.55 8.60 8.49 2nwtA16 GLU 49 HA 0.00 0.19 0.58 -0.75 4.29 4.32 2nwtA16 GLU 49 HB2 0.00 0.04 0.08 -0.04 2.09 2.16 2nwtA16 GLU 49 HB3 0.00 0.05 0.11 -0.04 1.99 2.10 2nwtA16 GLU 49 HG2 0.00 -0.01 0.15 -0.04 2.34 2.44 2nwtA16 GLU 49 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 2nwtA16 ILE 50 H 0.00 -0.01 -0.00 -0.55 8.25 7.69 2nwtA16 ILE 50 HA 0.00 0.21 0.45 -0.75 4.18 4.09 2nwtA16 ILE 50 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 2nwtA16 ILE 50 HG12 0.00 0.00 0.11 -0.04 1.49 1.57 2nwtA16 ILE 50 HG13 0.00 0.04 0.07 -0.04 1.21 1.27 2nwtA16 ILE 50 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 2nwtA16 ILE 50 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 2nwtA16 LYS 51 H 0.00 0.03 -0.62 -0.55 8.42 7.27 2nwtA16 LYS 51 HA 0.00 0.03 0.38 -0.75 4.32 3.98 2nwtA16 LYS 51 HB2 0.00 -0.12 0.01 -0.04 1.87 1.72 2nwtA16 LYS 51 HB3 0.00 0.11 -0.01 -0.04 1.79 1.85 2nwtA16 LYS 51 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 2nwtA16 LYS 51 HG3 0.00 0.05 -0.24 -0.04 1.46 1.23 2nwtA16 LYS 51 HD2 0.00 -0.02 0.09 -0.04 1.69 1.73 2nwtA16 LYS 51 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2nwtA16 LYS 51 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2nwtA16 LYS 51 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 2nwtA16 LYS 52 H 0.01 0.16 0.22 -0.55 8.42 8.25 2nwtA16 LYS 52 HA 0.01 0.20 0.89 -0.75 4.32 4.66 2nwtA16 LYS 52 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.76 2nwtA16 LYS 52 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 2nwtA16 LYS 52 HG2 0.01 0.05 0.12 -0.04 1.46 1.60 2nwtA16 LYS 52 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 2nwtA16 LYS 52 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2nwtA16 LYS 52 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 2nwtA16 LYS 52 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 2nwtA16 LYS 52 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2nwtA16 ILE 53 H 0.01 0.20 0.05 -0.55 8.25 7.96 2nwtA16 ILE 53 HA 0.01 0.17 0.82 -0.75 4.18 4.43 2nwtA16 ILE 53 HB 0.01 -0.00 0.18 -0.04 1.89 2.03 2nwtA16 ILE 53 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 2nwtA16 ILE 53 HG13 0.01 0.03 -0.16 -0.04 1.21 1.04 2nwtA16 ILE 53 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 2nwtA16 ILE 53 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2nwtA16 ARG 54 H 0.01 0.29 0.03 -0.55 8.46 8.24 2nwtA16 ARG 54 HA 0.02 0.10 0.76 -0.75 4.34 4.47 2nwtA16 ARG 54 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 2nwtA16 ARG 54 HB3 0.01 0.00 0.16 -0.04 1.80 1.94 2nwtA16 ARG 54 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.38 2nwtA16 ARG 54 HG3 0.02 0.03 -0.03 -0.04 1.67 1.65 2nwtA16 ARG 54 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2nwtA16 ARG 54 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2nwtA16 ASP 55 H 0.02 0.23 0.19 -0.55 8.40 8.29 2nwtA16 ASP 55 HA 0.03 0.21 0.89 -0.75 4.63 5.00 2nwtA16 ASP 55 HB2 0.02 0.02 -0.16 -0.04 2.71 2.56 2nwtA16 ASP 55 HB3 0.03 0.01 -0.06 -0.04 2.70 2.63 2nwtA16 GLY 56 H 0.05 0.16 0.09 -0.55 8.43 8.19 2nwtA16 GLY 56 HA2 0.08 0.16 0.71 -0.51 4.01 4.45 2nwtA16 GLY 56 HA3 0.12 0.03 0.30 -0.51 4.01 3.95 2nwtA16 THR 57 H 0.07 0.23 0.16 -0.55 8.28 8.20 2nwtA16 THR 57 HA 0.12 0.10 0.79 -0.75 4.39 4.64 2nwtA16 THR 57 HB 0.04 -0.00 0.08 -0.04 4.32 4.39 2nwtA16 THR 57 HG23 0.06 0.03 -0.04 -0.04 1.22 1.22 2nwtA16 TRP 58 H 0.26 0.14 0.16 -0.55 7.97 7.98 2nwtA16 TRP 58 HA 0.01 0.13 0.57 -0.75 4.62 4.57 2nwtA16 TRP 58 HB2 0.00 0.04 0.03 -0.04 3.23 3.26 2nwtA16 TRP 58 HB3 0.01 -0.01 0.02 -0.04 3.23 3.20 2nwtA16 TRP 58 HD1 0.01 -0.05 -0.16 -0.04 7.22 6.98 2nwtA16 TRP 58 HE1 0.01 -0.05 0.04 -0.04 10.20 10.15 2nwtA16 TRP 58 HE3 0.00 0.01 -0.14 -0.04 7.59 7.42 2nwtA16 TRP 58 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 2nwtA16 TRP 58 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.06 2nwtA16 TRP 58 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.15 2nwtA16 MET 59 H -0.83 0.15 0.17 -0.55 8.47 7.41 2nwtA16 MET 59 HA -0.07 0.16 0.83 -0.75 4.52 4.69 2nwtA16 MET 59 HB2 -0.14 0.04 -0.01 -0.04 2.15 2.00 2nwtA16 MET 59 HB3 -0.20 0.04 0.00 -0.04 2.03 1.83 2nwtA16 MET 59 HG2 -0.61 -0.02 0.09 -0.04 2.63 2.05 2nwtA16 MET 59 HG3 -0.36 -0.03 -0.21 -0.04 2.56 1.92 2nwtA16 MET 59 HE3 -0.23 -0.00 -0.03 -0.04 2.10 1.80 2nwtA16 SER 60 H -0.00 0.17 0.12 -0.55 8.46 8.20 2nwtA16 SER 60 HA 0.10 0.06 0.65 -0.75 4.49 4.55 2nwtA16 SER 60 HB2 0.05 0.01 0.20 -0.04 3.95 4.18 2nwtA16 SER 60 HB3 0.08 0.06 0.09 -0.04 3.93 4.12 2nwtA16 SER 61 H 0.07 0.23 0.22 -0.55 8.46 8.43 2nwtA16 SER 61 HA -0.01 0.17 0.59 -0.75 4.49 4.48 2nwtA16 SER 61 HB2 0.06 0.00 0.06 -0.04 3.95 4.03 2nwtA16 SER 61 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.02 2nwtA16 LEU 62 H 0.06 0.03 -0.26 -0.55 8.37 7.65 2nwtA16 LEU 62 HA 0.07 0.16 0.92 -0.75 4.35 4.75 2nwtA16 LEU 62 HB2 0.06 0.00 0.00 -0.04 1.64 1.66 2nwtA16 LEU 62 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 2nwtA16 LEU 62 HG -0.05 0.06 -0.35 -0.04 1.64 1.26 2nwtA16 LEU 62 HD13 0.10 -0.02 0.06 -0.04 0.93 1.03 2nwtA16 LEU 62 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2nwtA16 GLU 63 H 0.13 0.16 0.13 -0.55 8.60 8.48 2nwtA16 GLU 63 HA 0.16 0.17 0.73 -0.75 4.29 4.60 2nwtA16 GLU 63 HB2 0.09 0.06 -0.01 -0.04 2.09 2.20 2nwtA16 GLU 63 HB3 0.16 -0.01 0.05 -0.04 1.99 2.15 2nwtA16 GLU 63 HG2 0.18 -0.02 -0.36 -0.04 2.34 2.10 2nwtA16 GLU 63 HG3 0.13 -0.01 0.00 -0.04 2.34 2.42 2nwtA16 HIS 64 H 0.31 0.16 0.05 -0.55 8.41 8.39 2nwtA16 HIS 64 HA -0.02 0.16 0.50 -0.75 4.63 4.51 2nwtA16 HIS 64 HB2 0.01 -0.03 0.17 -0.04 3.26 3.37 2nwtA16 HIS 64 HB3 -0.03 0.04 0.08 -0.04 3.20 3.25 2nwtA16 HIS 64 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 2nwtA16 HIS 64 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2nwtA16 HIS 65 H -0.03 0.56 -0.04 -0.55 8.41 8.35 2nwtA16 HIS 65 HA 0.11 0.04 0.51 -0.75 4.63 4.53 2nwtA16 HIS 65 HB2 0.09 -0.02 -0.00 -0.04 3.26 3.29 2nwtA16 HIS 65 HB3 0.07 -0.04 -0.05 -0.04 3.20 3.14 2nwtA16 HIS 65 HD2 0.03 0.08 0.12 -0.04 6.97 7.16 2nwtA16 HIS 65 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2nwtA16 HIS 66 H 0.23 0.08 0.12 -0.55 8.41 8.29 2nwtA16 HIS 66 HA 0.12 -0.02 0.32 -0.75 4.63 4.30 2nwtA16 HIS 66 HB2 0.15 -0.05 -0.11 -0.04 3.26 3.21 2nwtA16 HIS 66 HB3 0.04 0.23 0.33 -0.04 3.20 3.76 2nwtA16 HIS 66 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.97 2nwtA16 HIS 66 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2nwtA16 HIS 67 H 0.12 0.09 -0.03 -0.55 8.41 8.04 2nwtA16 HIS 67 HA -0.09 0.22 0.66 -0.75 4.63 4.66 2nwtA16 HIS 67 HB2 0.02 0.08 -0.05 -0.04 3.26 3.28 2nwtA16 HIS 67 HB3 0.02 -0.04 0.15 -0.04 3.20 3.29 2nwtA16 HIS 67 HD2 0.00 0.04 -0.04 -0.04 6.97 6.93 2nwtA16 HIS 67 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.68 2nwtA16 HIS 68 H -0.26 0.24 -0.15 -0.55 8.41 7.69 2nwtA16 HIS 68 HA -0.15 0.03 0.59 -0.75 4.63 4.35 2nwtA16 HIS 68 HB2 -0.25 -0.02 0.03 -0.04 3.26 2.98 2nwtA16 HIS 68 HB3 -0.19 0.06 0.12 -0.04 3.20 3.15 2nwtA16 HIS 68 HD2 -0.06 0.06 -0.12 -0.04 6.97 6.81 2nwtA16 HIS 68 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2nwtA16 HIS 69 H -0.31 0.15 0.12 -0.55 8.41 7.82 2nwtA16 HIS 69 HA -0.30 0.17 0.36 -0.75 4.63 4.12 2nwtA16 HIS 69 HB2 -0.22 0.05 0.04 -0.04 3.26 3.09 2nwtA16 HIS 69 HB3 -0.22 -0.01 0.10 -0.04 3.20 3.03 2nwtA16 HIS 69 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 2nwtA16 HIS 69 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67