============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 -2.925 51.846 42.827 -99.200 -91.000 PHE 24 1.000 8.986 26.391 53.930 -99.200 -91.000 HIS 36 0.900 0.924 39.108 64.704 -99.200 -91.000 PHE 93 1.000 -5.244 49.558 46.009 -99.200 -91.000 TYR 97 0.840 -12.327 51.560 54.079 -99.200 -91.000 TYR 105 0.840 -15.517 25.027 53.890 -99.200 -91.000 PHE 118 1.000 -0.902 25.580 57.989 -99.200 -91.000 PHE 125 1.000 -13.241 40.429 58.714 -99.200 -91.000 HIS 132 0.900 -7.568 42.194 50.872 -99.200 -91.000 HIS 136 0.900 -2.567 42.314 48.666 -99.200 -91.000 HIS 138 0.900 -1.347 32.944 43.637 -99.200 -91.000 PHE 142 1.000 -9.748 46.951 47.818 -99.200 -91.000 TYR 149 0.840 -13.775 51.178 44.241 -99.200 -91.000 TYR 150 0.840 -19.095 49.780 50.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ws1A1 MET 1 HA 0.01 -0.08 0.16 -0.75 4.52 3.85 1ws1A1 MET 1 HB2 0.02 0.01 -0.03 -0.04 2.15 2.10 1ws1A1 MET 1 HB3 0.02 -0.03 -0.02 -0.04 2.03 1.96 1ws1A1 MET 1 HG2 0.02 -0.01 -0.09 -0.04 2.63 2.50 1ws1A1 MET 1 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.45 1ws1A1 MET 1 HE3 0.01 0.04 -0.24 -0.04 2.10 1.86 1ws1A1 ALA 2 H 0.01 0.20 0.13 -0.55 8.40 8.20 1ws1A1 ALA 2 HA 0.00 0.17 0.76 -0.75 4.34 4.51 1ws1A1 ALA 2 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1ws1A1 VAL 3 H -0.00 0.20 0.06 -0.55 8.24 7.95 1ws1A1 VAL 3 HA -0.00 0.11 0.80 -0.75 4.13 4.29 1ws1A1 VAL 3 HB -0.00 -0.02 0.16 -0.04 2.12 2.21 1ws1A1 VAL 3 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 1ws1A1 VAL 3 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 1ws1A1 LEU 4 H -0.00 0.20 0.02 -0.55 8.37 8.05 1ws1A1 LEU 4 HA -0.01 0.02 0.37 -0.75 4.35 3.98 1ws1A1 LEU 4 HB2 -0.01 -0.00 -0.11 -0.04 1.64 1.48 1ws1A1 LEU 4 HB3 -0.01 0.08 -0.00 -0.04 1.64 1.67 1ws1A1 LEU 4 HG -0.00 0.10 -0.07 -0.04 1.64 1.63 1ws1A1 LEU 4 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1ws1A1 LEU 4 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1ws1A1 GLU 5 H -0.01 0.10 0.13 -0.55 8.60 8.27 1ws1A1 GLU 5 HA -0.01 0.10 0.51 -0.75 4.29 4.14 1ws1A1 GLU 5 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.11 1ws1A1 GLU 5 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 1ws1A1 GLU 5 HG2 -0.02 0.03 -0.50 -0.04 2.34 1.82 1ws1A1 GLU 5 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.27 1ws1A1 ILE 6 H -0.01 0.12 0.14 -0.55 8.25 7.95 1ws1A1 ILE 6 HA -0.02 0.23 0.78 -0.75 4.18 4.41 1ws1A1 ILE 6 HB -0.01 -0.03 0.13 -0.04 1.89 1.94 1ws1A1 ILE 6 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.31 1ws1A1 ILE 6 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.09 1ws1A1 ILE 6 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1ws1A1 ILE 6 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1ws1A1 ILE 7 H -0.03 0.95 0.37 -0.55 8.25 9.00 1ws1A1 ILE 7 HA -0.03 -0.01 0.48 -0.75 4.18 3.87 1ws1A1 ILE 7 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 1ws1A1 ILE 7 HG12 -0.03 0.11 -0.15 -0.04 1.49 1.38 1ws1A1 ILE 7 HG13 -0.02 -0.08 -0.06 -0.04 1.21 1.01 1ws1A1 ILE 7 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1ws1A1 ILE 7 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1ws1A1 LYS 8 H -0.05 0.10 0.20 -0.55 8.42 8.12 1ws1A1 LYS 8 HA -0.08 0.15 0.94 -0.75 4.32 4.57 1ws1A1 LYS 8 HB2 -0.06 -0.06 -0.03 -0.04 1.87 1.67 1ws1A1 LYS 8 HB3 -0.07 0.05 0.01 -0.04 1.79 1.74 1ws1A1 LYS 8 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 1ws1A1 LYS 8 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 1ws1A1 LYS 8 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1ws1A1 LYS 8 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1ws1A1 LYS 8 HE2 0.00 0.17 0.07 -0.04 2.99 3.19 1ws1A1 LYS 8 HE3 -0.01 0.15 -0.10 -0.04 2.99 2.98 1ws1A1 HIS 9 H -0.28 0.90 0.35 -0.55 8.41 8.84 1ws1A1 HIS 9 HA -0.24 -0.02 0.52 -0.75 4.63 4.14 1ws1A1 HIS 9 HB2 -1.04 -0.06 0.08 -0.04 3.26 2.21 1ws1A1 HIS 9 HB3 -1.19 0.12 0.28 -0.04 3.20 2.36 1ws1A1 HIS 9 HD2 0.00 0.01 -0.05 -0.04 6.97 6.88 1ws1A1 HIS 9 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.73 1ws1A1 PRO 10 HA -0.33 0.03 0.27 -0.51 4.44 3.90 1ws1A1 PRO 10 HB2 -0.11 -0.04 0.21 -0.04 2.28 2.29 1ws1A1 PRO 10 HB3 -0.14 0.07 0.19 -0.04 2.02 2.09 1ws1A1 PRO 10 HG2 -0.08 -0.04 -0.05 -0.04 2.03 1.81 1ws1A1 PRO 10 HG3 -0.10 0.02 -0.53 -0.04 2.03 1.37 1ws1A1 PRO 10 HD2 -0.12 -0.15 -0.59 -0.04 3.68 2.77 1ws1A1 PRO 10 HD3 -0.12 2.74 0.10 -0.04 3.65 6.33 1ws1A1 ASN 11 H -0.18 0.20 0.17 -0.55 8.53 8.18 1ws1A1 ASN 11 HA -0.07 0.17 0.88 -0.75 4.76 4.98 1ws1A1 ASN 11 HB2 -0.08 0.31 -0.61 -0.04 2.88 2.46 1ws1A1 ASN 11 HB3 -0.05 -0.07 -0.05 -0.04 2.79 2.57 1ws1A1 ASN 11 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.97 1ws1A1 ASN 11 HD22 -0.05 0.13 0.03 -0.04 7.74 7.81 1ws1A1 GLU 12 H -0.03 0.20 0.16 -0.55 8.60 8.38 1ws1A1 GLU 12 HA 0.00 0.12 0.50 -0.75 4.29 4.16 1ws1A1 GLU 12 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1ws1A1 GLU 12 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1ws1A1 GLU 12 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.26 1ws1A1 GLU 12 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1ws1A1 VAL 13 H -0.01 0.09 -0.10 -0.55 8.24 7.67 1ws1A1 VAL 13 HA 0.00 0.09 0.38 -0.75 4.13 3.85 1ws1A1 VAL 13 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1ws1A1 VAL 13 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 1ws1A1 VAL 13 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1ws1A1 LEU 14 H 0.02 0.14 -0.51 -0.55 8.37 7.46 1ws1A1 LEU 14 HA 0.08 0.06 0.29 -0.75 4.35 4.02 1ws1A1 LEU 14 HB2 0.08 0.16 -0.03 -0.04 1.64 1.81 1ws1A1 LEU 14 HB3 0.16 -0.05 -0.12 -0.04 1.64 1.59 1ws1A1 LEU 14 HG 0.01 -0.07 -0.15 -0.04 1.64 1.39 1ws1A1 LEU 14 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1ws1A1 LEU 14 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78 1ws1A1 GLU 15 H 0.05 0.25 -0.26 -0.55 8.60 8.09 1ws1A1 GLU 15 HA 0.07 0.27 0.84 -0.75 4.29 4.72 1ws1A1 GLU 15 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1ws1A1 GLU 15 HB3 0.05 0.03 0.21 -0.04 1.99 2.24 1ws1A1 GLU 15 HG2 0.10 0.01 -0.27 -0.04 2.34 2.14 1ws1A1 GLU 15 HG3 0.09 -0.05 -0.05 -0.04 2.34 2.29 1ws1A1 THR 16 H 0.03 0.30 -0.32 -0.55 8.28 7.74 1ws1A1 THR 16 HA 0.02 0.11 0.64 -0.75 4.39 4.40 1ws1A1 THR 16 HB 0.01 0.10 0.18 -0.04 4.32 4.57 1ws1A1 THR 16 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1ws1A1 PRO 17 HA -0.01 -0.03 0.01 -0.51 4.44 3.90 1ws1A1 PRO 17 HB2 0.02 -0.06 -0.08 -0.04 2.28 2.12 1ws1A1 PRO 17 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 1ws1A1 PRO 17 HG2 0.03 -0.08 0.06 -0.04 2.03 2.01 1ws1A1 PRO 17 HG3 0.04 0.22 0.03 -0.04 2.03 2.28 1ws1A1 PRO 17 HD2 0.01 -0.03 0.17 -0.04 3.68 3.79 1ws1A1 PRO 17 HD3 0.02 0.30 0.33 -0.04 3.65 4.26 1ws1A1 CYS 18 H -0.12 0.67 0.25 -0.55 8.50 8.75 1ws1A1 CYS 18 HA -0.04 0.10 0.50 -0.75 4.58 4.38 1ws1A1 CYS 18 HB2 -0.14 0.09 -0.00 -0.04 2.97 2.88 1ws1A1 CYS 18 HB3 -0.07 -0.18 -0.58 -0.04 2.97 2.10 1ws1A1 GLU 19 H -0.04 0.51 0.25 -0.55 8.60 8.77 1ws1A1 GLU 19 HA -0.02 0.08 0.54 -0.75 4.29 4.14 1ws1A1 GLU 19 HB2 -0.03 0.04 0.20 -0.04 2.09 2.26 1ws1A1 GLU 19 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 1ws1A1 GLU 19 HG2 -0.02 0.07 0.07 -0.04 2.34 2.42 1ws1A1 GLU 19 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.29 1ws1A1 ARG 20 H -0.02 0.11 0.18 -0.55 8.46 8.17 1ws1A1 ARG 20 HA -0.03 0.02 0.57 -0.75 4.34 4.15 1ws1A1 ARG 20 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.92 1ws1A1 ARG 20 HB3 0.01 0.13 -0.01 -0.04 1.80 1.89 1ws1A1 ARG 20 HG2 0.02 0.02 0.09 -0.04 1.67 1.76 1ws1A1 ARG 20 HG3 0.01 0.03 0.06 -0.04 1.67 1.74 1ws1A1 ARG 20 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1ws1A1 ARG 20 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1ws1A1 VAL 21 H -0.07 0.12 0.20 -0.55 8.24 7.94 1ws1A1 VAL 21 HA -0.16 0.06 0.64 -0.75 4.13 3.91 1ws1A1 VAL 21 HB -0.30 0.02 0.07 -0.04 2.12 1.87 1ws1A1 VAL 21 HG13 -0.95 0.00 -0.39 -0.04 0.97 -0.41 1ws1A1 VAL 21 HG23 -0.18 -0.01 -0.04 -0.04 0.95 0.68 1ws1A1 ILE 22 H -0.14 0.02 0.12 -0.55 8.25 7.70 1ws1A1 ILE 22 HA 0.03 0.23 0.84 -0.75 4.18 4.53 1ws1A1 ILE 22 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1ws1A1 ILE 22 HG12 0.01 0.05 -0.14 -0.04 1.49 1.37 1ws1A1 ILE 22 HG13 -0.03 0.06 -0.37 -0.04 1.21 0.84 1ws1A1 ILE 22 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 1ws1A1 ILE 22 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1ws1A1 ASN 23 H -0.12 0.05 0.11 -0.55 8.53 8.03 1ws1A1 ASN 23 HA 0.05 0.20 0.78 -0.75 4.76 5.05 1ws1A1 ASN 23 HB2 -0.05 -0.06 0.17 -0.04 2.88 2.91 1ws1A1 ASN 23 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 1ws1A1 ASN 23 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 1ws1A1 ASN 23 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 1ws1A1 PHE 24 H 0.29 0.29 -0.00 -0.55 8.34 8.37 1ws1A1 PHE 24 HA 0.01 0.05 0.60 -0.75 4.62 4.52 1ws1A1 PHE 24 HB2 0.01 -0.00 0.09 -0.04 3.15 3.20 1ws1A1 PHE 24 HB3 0.01 0.33 0.08 -0.04 3.06 3.44 1ws1A1 PHE 24 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 1ws1A1 PHE 24 HE2 0.00 0.07 -0.15 -0.04 7.38 7.26 1ws1A1 PHE 24 HZ -0.01 0.03 -0.11 -0.04 7.32 7.18 1ws1A1 ASP 25 H -0.02 0.20 0.02 -0.55 8.40 8.05 1ws1A1 ASP 25 HA 0.05 0.31 0.79 -0.75 4.63 5.02 1ws1A1 ASP 25 HB2 0.01 -0.14 0.16 -0.04 2.71 2.69 1ws1A1 ASP 25 HB3 0.01 0.09 -0.11 -0.04 2.70 2.65 1ws1A1 LYS 26 H 0.02 0.21 0.16 -0.55 8.42 8.26 1ws1A1 LYS 26 HA 0.02 0.14 0.40 -0.75 4.32 4.12 1ws1A1 LYS 26 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1ws1A1 LYS 26 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 1ws1A1 LYS 26 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 1ws1A1 LYS 26 HG3 0.02 -0.03 0.12 -0.04 1.46 1.53 1ws1A1 LYS 26 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1ws1A1 LYS 26 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 1ws1A1 LYS 26 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1ws1A1 LYS 26 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1ws1A1 LYS 27 H -0.00 0.09 -0.10 -0.55 8.42 7.86 1ws1A1 LYS 27 HA -0.00 0.12 0.36 -0.75 4.32 4.04 1ws1A1 LYS 27 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 1ws1A1 LYS 27 HB3 -0.01 0.05 0.07 -0.04 1.79 1.87 1ws1A1 LYS 27 HG2 -0.01 -0.11 0.05 -0.04 1.46 1.34 1ws1A1 LYS 27 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 1ws1A1 LYS 27 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1ws1A1 LYS 27 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 1ws1A1 LYS 27 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 1ws1A1 LYS 27 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1ws1A1 LEU 28 H -0.02 0.07 -0.35 -0.55 8.37 7.53 1ws1A1 LEU 28 HA -0.03 0.06 0.36 -0.75 4.35 3.99 1ws1A1 LEU 28 HB2 -0.09 0.01 0.13 -0.04 1.64 1.64 1ws1A1 LEU 28 HB3 -0.02 0.22 0.14 -0.04 1.64 1.94 1ws1A1 LEU 28 HG 0.01 -0.01 -0.29 -0.04 1.64 1.31 1ws1A1 LEU 28 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.81 1ws1A1 LEU 28 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.72 1ws1A1 VAL 29 H 0.01 0.35 -0.22 -0.55 8.24 7.83 1ws1A1 VAL 29 HA 0.03 0.01 0.42 -0.75 4.13 3.83 1ws1A1 VAL 29 HB 0.02 0.12 0.20 -0.04 2.12 2.41 1ws1A1 VAL 29 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 1ws1A1 VAL 29 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 1ws1A1 LYS 30 H 0.01 0.49 -0.11 -0.55 8.42 8.25 1ws1A1 LYS 30 HA 0.01 0.03 0.34 -0.75 4.32 3.94 1ws1A1 LYS 30 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 1ws1A1 LYS 30 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 1ws1A1 LYS 30 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1ws1A1 LYS 30 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1ws1A1 LYS 30 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1ws1A1 LYS 30 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 1ws1A1 LYS 30 HE2 0.00 0.02 -0.06 -0.04 2.99 2.90 1ws1A1 LYS 30 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1ws1A1 LEU 31 H 0.00 0.50 -0.19 -0.55 8.37 8.13 1ws1A1 LEU 31 HA 0.00 0.04 0.42 -0.75 4.35 4.05 1ws1A1 LEU 31 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1ws1A1 LEU 31 HB3 -0.01 0.11 0.16 -0.04 1.64 1.86 1ws1A1 LEU 31 HG -0.00 -0.02 -0.33 -0.04 1.64 1.25 1ws1A1 LEU 31 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1ws1A1 LEU 31 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1ws1A1 LEU 32 H 0.01 0.54 -0.11 -0.55 8.37 8.27 1ws1A1 LEU 32 HA 0.03 -0.00 0.39 -0.75 4.35 4.02 1ws1A1 LEU 32 HB2 0.03 0.13 0.15 -0.04 1.64 1.90 1ws1A1 LEU 32 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.50 1ws1A1 LEU 32 HG 0.02 0.04 -0.00 -0.04 1.64 1.66 1ws1A1 LEU 32 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 1ws1A1 LEU 32 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1ws1A1 LYS 33 H 0.02 0.62 -0.09 -0.55 8.42 8.42 1ws1A1 LYS 33 HA 0.04 -0.00 0.48 -0.75 4.32 4.08 1ws1A1 LYS 33 HB2 0.02 0.08 0.17 -0.04 1.87 2.09 1ws1A1 LYS 33 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 1ws1A1 LYS 33 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1ws1A1 LYS 33 HG3 0.01 0.05 0.05 -0.04 1.46 1.54 1ws1A1 LYS 33 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 1ws1A1 LYS 33 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 1ws1A1 LYS 33 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1ws1A1 LYS 33 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1ws1A1 ASP 34 H 0.02 0.67 -0.08 -0.55 8.40 8.47 1ws1A1 ASP 34 HA 0.02 -0.02 0.46 -0.75 4.63 4.35 1ws1A1 ASP 34 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 1ws1A1 ASP 34 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1ws1A1 MET 35 H 0.03 0.56 -0.20 -0.55 8.47 8.32 1ws1A1 MET 35 HA 0.01 0.01 0.42 -0.75 4.52 4.21 1ws1A1 MET 35 HB2 0.04 0.08 0.11 -0.04 2.15 2.34 1ws1A1 MET 35 HB3 0.03 -0.07 -0.13 -0.04 2.03 1.82 1ws1A1 MET 35 HG2 0.00 -0.03 -0.11 -0.04 2.63 2.45 1ws1A1 MET 35 HG3 0.01 0.15 -0.03 -0.04 2.56 2.65 1ws1A1 MET 35 HE3 0.01 0.01 -0.39 -0.04 2.10 1.69 1ws1A1 HIS 36 H 0.13 0.61 -0.15 -0.55 8.41 8.47 1ws1A1 HIS 36 HA 0.01 -0.01 0.14 -0.75 4.63 4.01 1ws1A1 HIS 36 HB2 0.01 0.00 0.05 -0.04 3.26 3.29 1ws1A1 HIS 36 HB3 0.01 0.10 0.13 -0.04 3.20 3.39 1ws1A1 HIS 36 HD2 0.01 -0.02 -0.17 -0.04 6.97 6.75 1ws1A1 HIS 36 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 1ws1A1 GLU 37 H 0.08 0.43 -0.11 -0.55 8.60 8.46 1ws1A1 GLU 37 HA -0.10 0.02 0.48 -0.75 4.29 3.93 1ws1A1 GLU 37 HB2 0.02 0.08 0.05 -0.04 2.09 2.19 1ws1A1 GLU 37 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1ws1A1 GLU 37 HG2 0.09 0.22 0.09 -0.04 2.34 2.70 1ws1A1 GLU 37 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.33 1ws1A1 THR 38 H -0.00 0.60 -0.07 -0.55 8.28 8.26 1ws1A1 THR 38 HA -0.02 -0.02 0.42 -0.75 4.39 4.02 1ws1A1 THR 38 HB -0.01 0.09 0.19 -0.04 4.32 4.55 1ws1A1 THR 38 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1ws1A1 MET 39 H -0.04 0.63 -0.31 -0.55 8.47 8.20 1ws1A1 MET 39 HA -0.03 -0.01 0.30 -0.75 4.52 4.03 1ws1A1 MET 39 HB2 -0.02 -0.03 -0.09 -0.04 2.15 1.97 1ws1A1 MET 39 HB3 -0.09 0.20 0.04 -0.04 2.03 2.14 1ws1A1 MET 39 HG2 -0.05 0.13 -0.63 -0.04 2.63 2.03 1ws1A1 MET 39 HG3 -0.02 0.03 -0.30 -0.04 2.56 2.23 1ws1A1 MET 39 HE3 -0.02 0.02 -0.34 -0.04 2.10 1.72 1ws1A1 LEU 40 H -0.16 0.52 -0.11 -0.55 8.37 8.07 1ws1A1 LEU 40 HA -0.09 0.10 0.48 -0.75 4.35 4.09 1ws1A1 LEU 40 HB2 -0.17 0.06 0.17 -0.04 1.64 1.66 1ws1A1 LEU 40 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.45 1ws1A1 LEU 40 HG -0.58 0.21 0.04 -0.04 1.64 1.26 1ws1A1 LEU 40 HD13 -0.26 -0.04 -0.06 -0.04 0.93 0.52 1ws1A1 LEU 40 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 1ws1A1 ILE 41 H -0.05 0.76 -0.11 -0.55 8.25 8.30 1ws1A1 ILE 41 HA -0.02 -0.02 0.33 -0.75 4.18 3.71 1ws1A1 ILE 41 HB -0.02 0.11 0.14 -0.04 1.89 2.08 1ws1A1 ILE 41 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 1ws1A1 ILE 41 HG13 -0.03 0.02 0.04 -0.04 1.21 1.20 1ws1A1 ILE 41 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1ws1A1 ILE 41 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 1ws1A1 ALA 42 H -0.02 0.38 -0.40 -0.55 8.40 7.81 1ws1A1 ALA 42 HA -0.00 0.07 0.59 -0.75 4.34 4.25 1ws1A1 ALA 42 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 1ws1A1 ASP 43 H -0.02 0.50 -0.55 -0.55 8.40 7.79 1ws1A1 ASP 43 HA -0.01 0.07 0.34 -0.75 4.63 4.28 1ws1A1 ASP 43 HB2 0.02 0.16 0.13 -0.04 2.71 2.97 1ws1A1 ASP 43 HB3 0.01 -0.11 0.22 -0.04 2.70 2.77 1ws1A1 GLY 44 H -0.02 0.68 -0.08 -0.55 8.43 8.47 1ws1A1 GLY 44 HA2 0.01 0.05 0.66 -0.51 4.01 4.22 1ws1A1 GLY 44 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1ws1A1 VAL 45 H 0.01 0.07 0.18 -0.55 8.24 7.95 1ws1A1 VAL 45 HA 0.04 0.36 0.77 -0.75 4.13 4.54 1ws1A1 VAL 45 HB 0.13 -0.12 0.06 -0.04 2.12 2.15 1ws1A1 VAL 45 HG13 0.13 0.04 -0.03 -0.04 0.97 1.07 1ws1A1 VAL 45 HG23 0.12 -0.01 -0.02 -0.04 0.95 1.00 1ws1A1 GLY 46 H -0.01 0.14 0.14 -0.55 8.43 8.16 1ws1A1 GLY 46 HA2 0.03 0.28 0.69 -0.51 4.01 4.49 1ws1A1 GLY 46 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1ws1A1 LEU 47 H 0.04 0.55 0.30 -0.55 8.37 8.70 1ws1A1 LEU 47 HA -0.01 0.02 0.47 -0.75 4.35 4.08 1ws1A1 LEU 47 HB2 -0.00 0.10 -0.17 -0.04 1.64 1.52 1ws1A1 LEU 47 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 1ws1A1 LEU 47 HG -0.04 0.08 -0.07 -0.04 1.64 1.58 1ws1A1 LEU 47 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.92 1ws1A1 LEU 47 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1ws1A1 ALA 48 H -0.11 0.17 0.19 -0.55 8.40 8.11 1ws1A1 ALA 48 HA 0.00 0.23 1.09 -0.75 4.34 4.91 1ws1A1 ALA 48 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1ws1A1 ALA 49 H -0.02 0.71 0.41 -0.55 8.40 8.96 1ws1A1 ALA 49 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 1ws1A1 ALA 49 HB3 -0.02 0.03 0.25 -0.04 1.41 1.62 1ws1A1 PRO 50 HA -0.02 -0.03 0.21 -0.51 4.44 4.08 1ws1A1 PRO 50 HB2 0.02 0.03 -0.12 -0.04 2.28 2.17 1ws1A1 PRO 50 HB3 0.00 0.13 0.01 -0.04 2.02 2.12 1ws1A1 PRO 50 HG2 -0.02 -0.08 -0.09 -0.04 2.03 1.80 1ws1A1 PRO 50 HG3 0.02 0.26 -0.06 -0.04 2.03 2.20 1ws1A1 PRO 50 HD2 -0.03 -0.12 -0.04 -0.04 3.68 3.45 1ws1A1 PRO 50 HD3 -0.02 0.23 0.22 -0.04 3.65 4.03 1ws1A1 GLN 51 H -0.11 0.32 -0.34 -0.55 8.47 7.80 1ws1A1 GLN 51 HA -0.06 0.11 0.53 -0.75 4.36 4.18 1ws1A1 GLN 51 HB2 -0.12 0.14 0.15 -0.04 2.15 2.27 1ws1A1 GLN 51 HB3 -0.08 -0.02 0.12 -0.04 2.02 2.00 1ws1A1 GLN 51 HG2 -0.18 0.06 0.03 -0.04 2.40 2.27 1ws1A1 GLN 51 HG3 -0.49 0.01 0.03 -0.04 2.39 1.89 1ws1A1 GLN 51 HE21 0.07 -0.10 0.05 -0.04 6.97 6.95 1ws1A1 GLN 51 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1ws1A1 VAL 52 H -0.04 0.56 -0.34 -0.55 8.24 7.87 1ws1A1 VAL 52 HA -0.03 0.36 1.04 -0.75 4.13 4.75 1ws1A1 VAL 52 HB -0.02 -0.06 0.16 -0.04 2.12 2.17 1ws1A1 VAL 52 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1ws1A1 VAL 52 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.86 1ws1A1 GLY 53 H -0.03 0.40 -0.29 -0.55 8.43 7.97 1ws1A1 GLY 53 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1ws1A1 GLY 53 HA3 -0.02 0.05 0.38 -0.51 4.01 3.90 1ws1A1 VAL 54 H -0.02 0.53 -0.17 -0.55 8.24 8.03 1ws1A1 VAL 54 HA -0.02 0.16 0.88 -0.75 4.13 4.39 1ws1A1 VAL 54 HB -0.02 -0.01 0.08 -0.04 2.12 2.12 1ws1A1 VAL 54 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.72 1ws1A1 VAL 54 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.76 1ws1A1 SER 55 H -0.02 0.19 0.01 -0.55 8.46 8.09 1ws1A1 SER 55 HA -0.03 0.21 0.63 -0.75 4.49 4.55 1ws1A1 SER 55 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1ws1A1 SER 55 HB3 -0.02 0.08 0.14 -0.04 3.93 4.09 1ws1A1 LEU 56 H -0.04 0.45 -0.20 -0.55 8.37 8.03 1ws1A1 LEU 56 HA -0.05 0.32 0.78 -0.75 4.35 4.64 1ws1A1 LEU 56 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1ws1A1 LEU 56 HB3 -0.07 -0.03 -0.11 -0.04 1.64 1.39 1ws1A1 LEU 56 HG -0.04 -0.08 -0.35 -0.04 1.64 1.13 1ws1A1 LEU 56 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 1ws1A1 LEU 56 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.77 1ws1A1 GLN 57 H -0.06 0.42 0.11 -0.55 8.47 8.39 1ws1A1 GLN 57 HA -0.07 0.14 0.50 -0.75 4.36 4.18 1ws1A1 GLN 57 HB2 -0.04 -0.18 0.30 -0.04 2.15 2.19 1ws1A1 GLN 57 HB3 -0.03 -0.03 0.20 -0.04 2.02 2.12 1ws1A1 GLN 57 HG2 -0.17 0.10 -0.07 -0.04 2.40 2.21 1ws1A1 GLN 57 HG3 -0.08 0.16 -0.47 -0.04 2.39 1.96 1ws1A1 GLN 57 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.85 1ws1A1 GLN 57 HE22 -0.05 0.47 -0.10 -0.04 7.69 7.96 1ws1A1 VAL 58 H -0.02 0.55 0.34 -0.55 8.24 8.55 1ws1A1 VAL 58 HA 0.01 0.25 0.95 -0.75 4.13 4.59 1ws1A1 VAL 58 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 1ws1A1 VAL 58 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1ws1A1 VAL 58 HG23 -0.05 -0.03 -0.26 -0.04 0.95 0.56 1ws1A1 ALA 59 H 0.04 0.65 0.41 -0.55 8.40 8.96 1ws1A1 ALA 59 HA 0.03 0.18 0.89 -0.75 4.34 4.68 1ws1A1 ALA 59 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 1ws1A1 VAL 60 H 0.05 0.62 0.38 -0.55 8.24 8.73 1ws1A1 VAL 60 HA 0.07 0.26 0.83 -0.75 4.13 4.53 1ws1A1 VAL 60 HB 0.07 -0.01 -0.04 -0.04 2.12 2.09 1ws1A1 VAL 60 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1ws1A1 VAL 60 HG23 0.12 -0.00 -0.20 -0.04 0.95 0.82 1ws1A1 VAL 61 H 0.06 0.52 0.31 -0.55 8.24 8.58 1ws1A1 VAL 61 HA 0.05 0.27 1.00 -0.75 4.13 4.69 1ws1A1 VAL 61 HB 0.01 -0.01 0.06 -0.04 2.12 2.13 1ws1A1 VAL 61 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1ws1A1 VAL 61 HG23 0.03 0.02 -0.05 -0.04 0.95 0.91 1ws1A1 ASP 62 H 0.06 0.69 -0.00 -0.55 8.40 8.60 1ws1A1 ASP 62 HA 0.08 0.17 0.43 -0.75 4.63 4.56 1ws1A1 ASP 62 HB2 0.23 -0.01 -0.35 -0.04 2.71 2.53 1ws1A1 ASP 62 HB3 0.09 0.08 0.02 -0.04 2.70 2.85 1ws1A1 VAL 63 H 0.07 0.11 0.11 -0.55 8.24 7.99 1ws1A1 VAL 63 HA 0.11 0.32 1.03 -0.75 4.13 4.85 1ws1A1 VAL 63 HB 0.32 0.02 0.08 -0.04 2.12 2.50 1ws1A1 VAL 63 HG13 0.07 0.00 -0.05 -0.04 0.97 0.95 1ws1A1 VAL 63 HG23 0.12 -0.02 -0.09 -0.04 0.95 0.91 1ws1A1 ASP 64 H 0.06 0.14 0.12 -0.55 8.40 8.17 1ws1A1 ASP 64 HA 0.03 0.24 0.79 -0.75 4.63 4.95 1ws1A1 ASP 64 HB2 0.04 -0.06 0.02 -0.04 2.71 2.66 1ws1A1 ASP 64 HB3 0.03 -0.09 -0.03 -0.04 2.70 2.57 1ws1A1 ASP 65 H 0.02 0.17 0.11 -0.55 8.40 8.16 1ws1A1 ASP 65 HA 0.03 0.12 0.28 -0.75 4.63 4.30 1ws1A1 ASP 65 HB2 0.01 -0.07 0.11 -0.04 2.71 2.72 1ws1A1 ASP 65 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1ws1A1 ASP 66 H 0.01 0.02 -0.02 -0.55 8.40 7.86 1ws1A1 ASP 66 HA 0.00 0.09 0.37 -0.75 4.63 4.34 1ws1A1 ASP 66 HB2 0.01 0.08 -0.00 -0.04 2.71 2.76 1ws1A1 ASP 66 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 1ws1A1 THR 67 H 0.01 -0.07 -0.18 -0.55 8.28 7.50 1ws1A1 THR 67 HA -0.00 0.02 0.33 -0.75 4.39 3.98 1ws1A1 THR 67 HB 0.02 0.04 0.12 -0.04 4.32 4.46 1ws1A1 THR 67 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1ws1A1 GLY 68 H 0.02 0.30 -0.02 -0.55 8.43 8.18 1ws1A1 GLY 68 HA2 0.03 -0.00 0.32 -0.51 4.01 3.84 1ws1A1 GLY 68 HA3 -0.01 0.20 0.66 -0.51 4.01 4.35 1ws1A1 LYS 69 H -0.03 0.09 0.16 -0.55 8.42 8.09 1ws1A1 LYS 69 HA 0.04 0.23 0.63 -0.75 4.32 4.46 1ws1A1 LYS 69 HB2 -0.12 0.02 0.02 -0.04 1.87 1.76 1ws1A1 LYS 69 HB3 -0.20 -0.03 0.13 -0.04 1.79 1.65 1ws1A1 LYS 69 HG2 -0.14 -0.01 -0.02 -0.04 1.46 1.24 1ws1A1 LYS 69 HG3 -0.10 -0.04 -0.35 -0.04 1.46 0.92 1ws1A1 LYS 69 HD2 -0.22 -0.03 -0.08 -0.04 1.69 1.31 1ws1A1 LYS 69 HD3 -0.88 0.02 -0.05 -0.04 1.68 0.73 1ws1A1 LYS 69 HE2 -0.44 0.02 -0.01 -0.04 2.99 2.51 1ws1A1 LYS 69 HE3 -0.20 0.01 0.01 -0.04 2.99 2.76 1ws1A1 ILE 70 H 0.03 0.65 0.32 -0.55 8.25 8.70 1ws1A1 ILE 70 HA -0.05 0.17 0.90 -0.75 4.18 4.45 1ws1A1 ILE 70 HB 0.03 -0.10 0.15 -0.04 1.89 1.93 1ws1A1 ILE 70 HG12 -0.05 0.09 -0.18 -0.04 1.49 1.31 1ws1A1 ILE 70 HG13 -0.00 0.20 -0.44 -0.04 1.21 0.93 1ws1A1 ILE 70 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1ws1A1 ILE 70 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.70 1ws1A1 GLU 71 H -0.00 0.15 0.07 -0.55 8.60 8.27 1ws1A1 GLU 71 HA 0.07 0.17 0.91 -0.75 4.29 4.69 1ws1A1 GLU 71 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 1ws1A1 GLU 71 HB3 0.08 0.03 0.04 -0.04 1.99 2.10 1ws1A1 GLU 71 HG2 0.01 0.04 -0.04 -0.04 2.34 2.32 1ws1A1 GLU 71 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.18 1ws1A1 LEU 72 H 0.10 0.82 0.37 -0.55 8.37 9.11 1ws1A1 LEU 72 HA 0.22 0.21 0.97 -0.75 4.35 4.99 1ws1A1 LEU 72 HB2 0.08 -0.06 0.02 -0.04 1.64 1.64 1ws1A1 LEU 72 HB3 0.07 0.01 -0.10 -0.04 1.64 1.58 1ws1A1 LEU 72 HG 0.13 0.02 -0.57 -0.04 1.64 1.17 1ws1A1 LEU 72 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.76 1ws1A1 LEU 72 HD23 0.23 0.02 -0.22 -0.04 0.89 0.88 1ws1A1 ILE 73 H 0.06 0.36 0.26 -0.55 8.25 8.38 1ws1A1 ILE 73 HA 0.05 0.29 1.20 -0.75 4.18 4.96 1ws1A1 ILE 73 HB 0.25 0.03 0.00 -0.04 1.89 2.13 1ws1A1 ILE 73 HG12 0.06 -0.01 -0.06 -0.04 1.49 1.43 1ws1A1 ILE 73 HG13 0.12 -0.11 -0.55 -0.04 1.21 0.63 1ws1A1 ILE 73 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1ws1A1 ILE 73 HD13 0.22 -0.03 -0.37 -0.04 0.88 0.66 1ws1A1 ASN 74 H 0.01 0.64 0.35 -0.55 8.53 8.99 1ws1A1 ASN 74 HA 0.02 0.04 0.38 -0.75 4.76 4.44 1ws1A1 ASN 74 HB2 0.06 0.07 0.03 -0.04 2.88 3.00 1ws1A1 ASN 74 HB3 0.03 0.02 0.22 -0.04 2.79 3.02 1ws1A1 ASN 74 HD21 0.09 0.31 0.11 -0.04 7.03 7.50 1ws1A1 ASN 74 HD22 0.21 0.02 -0.02 -0.04 7.74 7.90 1ws1A1 PRO 75 HA -0.05 0.30 0.60 -0.51 4.44 4.78 1ws1A1 PRO 75 HB2 0.02 -0.00 -0.18 -0.04 2.28 2.08 1ws1A1 PRO 75 HB3 0.01 -0.07 -0.11 -0.04 2.02 1.80 1ws1A1 PRO 75 HG2 0.07 0.05 -0.05 -0.04 2.03 2.05 1ws1A1 PRO 75 HG3 0.04 0.00 -0.17 -0.04 2.03 1.86 1ws1A1 PRO 75 HD2 0.02 0.06 -0.00 -0.04 3.68 3.72 1ws1A1 PRO 75 HD3 0.02 0.04 -0.45 -0.04 3.65 3.22 1ws1A1 SER 76 H -0.03 0.64 0.43 -0.55 8.46 8.96 1ws1A1 SER 76 HA 0.02 0.14 0.63 -0.75 4.49 4.52 1ws1A1 SER 76 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1ws1A1 SER 76 HB3 0.01 0.09 -0.03 -0.04 3.93 3.96 1ws1A1 ILE 77 H -0.02 0.20 0.09 -0.55 8.25 7.98 1ws1A1 ILE 77 HA -0.02 0.11 0.91 -0.75 4.18 4.43 1ws1A1 ILE 77 HB -0.02 0.01 0.12 -0.04 1.89 1.96 1ws1A1 ILE 77 HG12 -0.02 -0.00 -0.12 -0.04 1.49 1.30 1ws1A1 ILE 77 HG13 -0.00 -0.03 -0.16 -0.04 1.21 0.97 1ws1A1 ILE 77 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 1ws1A1 ILE 77 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.75 1ws1A1 LEU 78 H -0.01 0.50 0.40 -0.55 8.37 8.71 1ws1A1 LEU 78 HA -0.00 0.11 0.64 -0.75 4.35 4.34 1ws1A1 LEU 78 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 1ws1A1 LEU 78 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1ws1A1 LEU 78 HG -0.01 0.01 -0.03 -0.04 1.64 1.56 1ws1A1 LEU 78 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 1ws1A1 LEU 78 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1ws1A1 GLU 79 H 0.00 0.33 0.26 -0.55 8.60 8.65 1ws1A1 GLU 79 HA 0.04 0.19 0.79 -0.75 4.29 4.57 1ws1A1 GLU 79 HB2 0.09 -0.05 -0.30 -0.04 2.09 1.79 1ws1A1 GLU 79 HB3 0.20 -0.08 -0.15 -0.04 1.99 1.92 1ws1A1 GLU 79 HG2 0.09 0.02 0.04 -0.04 2.34 2.45 1ws1A1 GLU 79 HG3 0.06 0.09 0.02 -0.04 2.34 2.46 1ws1A1 LYS 80 H 0.07 0.31 0.20 -0.55 8.42 8.45 1ws1A1 LYS 80 HA 0.09 0.30 0.91 -0.75 4.32 4.87 1ws1A1 LYS 80 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 1ws1A1 LYS 80 HB3 0.04 0.00 0.03 -0.04 1.79 1.83 1ws1A1 LYS 80 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 1ws1A1 LYS 80 HG3 0.01 -0.05 -0.40 -0.04 1.46 0.98 1ws1A1 LYS 80 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1ws1A1 LYS 80 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.57 1ws1A1 LYS 80 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1ws1A1 LYS 80 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 1ws1A1 ARG 81 H 0.20 0.59 0.32 -0.55 8.46 9.01 1ws1A1 ARG 81 HA 0.06 0.17 0.91 -0.75 4.34 4.73 1ws1A1 ARG 81 HB2 0.06 -0.06 0.03 -0.04 1.90 1.89 1ws1A1 ARG 81 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.76 1ws1A1 ARG 81 HG2 0.11 -0.07 -0.53 -0.04 1.67 1.13 1ws1A1 ARG 81 HG3 -0.11 -0.01 -0.10 -0.04 1.67 1.40 1ws1A1 ARG 81 HD2 -0.01 -0.07 0.09 -0.04 3.22 3.20 1ws1A1 ARG 81 HD3 0.03 0.33 0.29 -0.04 3.22 3.83 1ws1A1 GLY 82 H 0.03 0.14 0.16 -0.55 8.43 8.22 1ws1A1 GLY 82 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1ws1A1 GLY 82 HA3 0.04 0.08 0.47 -0.51 4.01 4.08 1ws1A1 GLU 83 H 0.03 0.23 0.25 -0.55 8.60 8.55 1ws1A1 GLU 83 HA 0.03 0.29 0.90 -0.75 4.29 4.75 1ws1A1 GLU 83 HB2 0.02 -0.06 -0.02 -0.04 2.09 1.99 1ws1A1 GLU 83 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1ws1A1 GLU 83 HG2 0.02 0.10 -0.20 -0.04 2.34 2.21 1ws1A1 GLU 83 HG3 0.02 -0.16 -0.58 -0.04 2.34 1.58 1ws1A1 GLN 84 H 0.03 0.78 0.30 -0.55 8.47 9.03 1ws1A1 GLN 84 HA 0.04 0.10 0.82 -0.75 4.36 4.56 1ws1A1 GLN 84 HB2 0.05 0.02 -0.02 -0.04 2.15 2.15 1ws1A1 GLN 84 HB3 0.05 -0.04 -0.09 -0.04 2.02 1.89 1ws1A1 GLN 84 HG2 0.04 0.15 -0.39 -0.04 2.40 2.16 1ws1A1 GLN 84 HG3 0.04 -0.05 -0.14 -0.04 2.39 2.20 1ws1A1 GLN 84 HE21 0.01 0.15 -0.01 -0.04 6.97 7.07 1ws1A1 GLN 84 HE22 0.02 0.63 -0.03 -0.04 7.69 8.27 1ws1A1 VAL 85 H 0.04 0.21 0.18 -0.55 8.24 8.12 1ws1A1 VAL 85 HA 0.05 0.31 0.93 -0.75 4.13 4.65 1ws1A1 VAL 85 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 1ws1A1 VAL 85 HG13 0.04 0.00 -0.14 -0.04 0.97 0.82 1ws1A1 VAL 85 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 1ws1A1 GLY 86 H 0.09 0.46 0.31 -0.55 8.43 8.74 1ws1A1 GLY 86 HA2 0.11 0.07 0.53 -0.51 4.01 4.20 1ws1A1 GLY 86 HA3 0.11 0.06 0.32 -0.51 4.01 3.98 1ws1A1 PRO 87 HA 0.42 0.22 0.62 -0.51 4.44 5.19 1ws1A1 PRO 87 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1ws1A1 PRO 87 HB3 -0.16 -0.00 0.05 -0.04 2.02 1.87 1ws1A1 PRO 87 HG2 0.05 0.03 0.14 -0.04 2.03 2.21 1ws1A1 PRO 87 HG3 -0.06 0.04 0.08 -0.04 2.03 2.04 1ws1A1 PRO 87 HD2 0.08 0.10 0.27 -0.04 3.68 4.10 1ws1A1 PRO 87 HD3 0.06 0.12 0.19 -0.04 3.65 3.99 1ws1A1 GLU 88 H 0.32 0.64 0.45 -0.55 8.60 9.47 1ws1A1 GLU 88 HA 0.11 0.13 0.83 -0.75 4.29 4.60 1ws1A1 GLU 88 HB2 0.20 0.00 0.02 -0.04 2.09 2.27 1ws1A1 GLU 88 HB3 -0.11 0.06 -0.02 -0.04 1.99 1.88 1ws1A1 GLU 88 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1ws1A1 GLU 88 HG3 0.12 0.03 -0.33 -0.04 2.34 2.12 1ws1A1 GLY 89 H -0.10 0.17 0.19 -0.55 8.43 8.14 1ws1A1 GLY 89 HA2 -0.43 0.36 0.88 -0.51 4.01 4.31 1ws1A1 GLY 89 HA3 -0.32 0.03 0.35 -0.51 4.01 3.56 1ws1A1 CYS 90 H -0.23 0.41 0.16 -0.55 8.50 8.29 1ws1A1 CYS 90 HA -0.05 0.13 0.71 -0.75 4.58 4.62 1ws1A1 CYS 90 HB2 -0.34 0.11 -0.18 -0.04 2.97 2.52 1ws1A1 CYS 90 HB3 0.24 0.02 0.00 -0.04 2.97 3.19 1ws1A1 LEU 91 H 0.07 0.20 0.13 -0.55 8.37 8.23 1ws1A1 LEU 91 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1ws1A1 LEU 91 HB2 0.03 -0.03 0.11 -0.04 1.64 1.70 1ws1A1 LEU 91 HB3 0.02 0.08 0.09 -0.04 1.64 1.79 1ws1A1 LEU 91 HG 0.01 -0.12 0.07 -0.04 1.64 1.56 1ws1A1 LEU 91 HD13 -0.00 0.02 0.06 -0.04 0.93 0.97 1ws1A1 LEU 91 HD23 0.02 0.04 -0.01 -0.04 0.89 0.89 1ws1A1 SER 92 H 0.22 -0.04 -0.43 -0.55 8.46 7.66 1ws1A1 SER 92 HA -0.01 0.33 0.79 -0.75 4.49 4.85 1ws1A1 SER 92 HB2 0.23 -0.11 0.00 -0.04 3.95 4.03 1ws1A1 SER 92 HB3 -0.10 -0.07 0.14 -0.04 3.93 3.85 1ws1A1 PHE 93 H 0.29 0.44 -0.35 -0.55 8.34 8.17 1ws1A1 PHE 93 HA 0.09 0.17 0.72 -0.75 4.62 4.85 1ws1A1 PHE 93 HB2 0.25 -0.05 0.18 -0.04 3.15 3.49 1ws1A1 PHE 93 HB3 0.12 0.01 0.15 -0.04 3.06 3.31 1ws1A1 PHE 93 HD2 0.09 -0.03 -0.09 -0.04 7.28 7.21 1ws1A1 PHE 93 HE2 -0.36 0.01 -0.05 -0.04 7.38 6.94 1ws1A1 PHE 93 HZ -0.12 0.01 -0.06 -0.04 7.32 7.11 1ws1A1 PRO 94 HA 0.03 -0.02 0.42 -0.51 4.44 4.37 1ws1A1 PRO 94 HB2 0.05 0.02 -0.00 -0.04 2.28 2.30 1ws1A1 PRO 94 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1ws1A1 PRO 94 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1ws1A1 PRO 94 HG3 0.02 0.06 0.03 -0.04 2.03 2.11 1ws1A1 PRO 94 HD2 0.04 0.11 -0.08 -0.04 3.68 3.71 1ws1A1 PRO 94 HD3 0.03 0.23 -0.20 -0.04 3.65 3.66 1ws1A1 GLY 95 H -0.01 0.10 0.19 -0.55 8.43 8.17 1ws1A1 GLY 95 HA2 0.17 -0.03 0.36 -0.51 4.01 3.99 1ws1A1 GLY 95 HA3 0.09 0.12 0.49 -0.51 4.01 4.20 1ws1A1 LEU 96 H -0.02 0.60 -0.18 -0.55 8.37 8.22 1ws1A1 LEU 96 HA 0.11 0.12 0.81 -0.75 4.35 4.64 1ws1A1 LEU 96 HB2 0.12 0.04 -0.01 -0.04 1.64 1.74 1ws1A1 LEU 96 HB3 0.22 0.01 0.16 -0.04 1.64 1.99 1ws1A1 LEU 96 HG 0.22 -0.00 -0.23 -0.04 1.64 1.58 1ws1A1 LEU 96 HD13 -0.27 0.01 0.01 -0.04 0.93 0.63 1ws1A1 LEU 96 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 1ws1A1 TYR 97 H 0.37 0.27 0.28 -0.55 8.29 8.66 1ws1A1 TYR 97 HA 0.34 0.34 1.10 -0.75 4.56 5.58 1ws1A1 TYR 97 HB2 0.31 -0.02 0.07 -0.04 3.06 3.37 1ws1A1 TYR 97 HB3 0.31 -0.02 0.01 -0.04 2.98 3.23 1ws1A1 TYR 97 HD2 0.11 0.04 -0.25 -0.04 7.15 7.01 1ws1A1 TYR 97 HE2 0.04 -0.01 -0.11 -0.04 6.85 6.74 1ws1A1 GLY 98 H 0.47 0.64 0.41 -0.55 8.43 9.41 1ws1A1 GLY 98 HA2 -0.29 0.08 0.95 -0.51 4.01 4.23 1ws1A1 GLY 98 HA3 -0.24 0.04 0.34 -0.51 4.01 3.65 1ws1A1 GLU 99 H -0.47 0.61 0.37 -0.55 8.60 8.56 1ws1A1 GLU 99 HA 0.15 0.19 0.68 -0.75 4.29 4.56 1ws1A1 GLU 99 HB2 -0.20 0.01 0.03 -0.04 2.09 1.89 1ws1A1 GLU 99 HB3 -0.21 -0.11 0.19 -0.04 1.99 1.83 1ws1A1 GLU 99 HG2 -0.01 -0.01 -0.29 -0.04 2.34 1.99 1ws1A1 GLU 99 HG3 0.09 -0.01 -0.07 -0.04 2.34 2.31 1ws1A1 VAL 100 H 0.08 0.69 0.41 -0.55 8.24 8.88 1ws1A1 VAL 100 HA -0.01 0.27 1.19 -0.75 4.13 4.83 1ws1A1 VAL 100 HB 0.10 -0.03 -0.07 -0.04 2.12 2.09 1ws1A1 VAL 100 HG13 0.04 0.05 -0.26 -0.04 0.97 0.76 1ws1A1 VAL 100 HG23 0.16 0.02 -0.37 -0.04 0.95 0.72 1ws1A1 GLU 101 H -0.00 0.29 0.21 -0.55 8.60 8.56 1ws1A1 GLU 101 HA 0.03 0.32 0.95 -0.75 4.29 4.83 1ws1A1 GLU 101 HB2 0.00 -0.06 0.03 -0.04 2.09 2.02 1ws1A1 GLU 101 HB3 -0.00 0.03 0.17 -0.04 1.99 2.14 1ws1A1 GLU 101 HG2 0.01 0.00 -0.27 -0.04 2.34 2.04 1ws1A1 GLU 101 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 1ws1A1 ARG 102 H 0.03 0.55 0.35 -0.55 8.46 8.84 1ws1A1 ARG 102 HA 0.01 0.18 0.83 -0.75 4.34 4.61 1ws1A1 ARG 102 HB2 0.02 0.07 -0.12 -0.04 1.90 1.82 1ws1A1 ARG 102 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 1ws1A1 ARG 102 HG2 0.03 -0.01 -0.63 -0.04 1.67 1.02 1ws1A1 ARG 102 HG3 0.03 -0.01 -0.17 -0.04 1.67 1.48 1ws1A1 ARG 102 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.14 1ws1A1 ARG 102 HD3 0.02 0.02 -0.09 -0.04 3.22 3.12 1ws1A1 ALA 103 H 0.01 0.10 0.08 -0.55 8.40 8.05 1ws1A1 ALA 103 HA 0.03 0.25 0.46 -0.75 4.34 4.33 1ws1A1 ALA 103 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 1ws1A1 ASP 104 H 0.06 0.45 -0.10 -0.55 8.40 8.26 1ws1A1 ASP 104 HA 0.05 0.07 0.56 -0.75 4.63 4.56 1ws1A1 ASP 104 HB2 0.05 0.01 -0.25 -0.04 2.71 2.48 1ws1A1 ASP 104 HB3 0.08 0.09 0.16 -0.04 2.70 2.99 1ws1A1 TYR 105 H 0.18 0.68 0.34 -0.55 8.29 8.93 1ws1A1 TYR 105 HA 0.01 0.28 1.02 -0.75 4.56 5.12 1ws1A1 TYR 105 HB2 0.01 -0.05 0.05 -0.04 3.06 3.04 1ws1A1 TYR 105 HB3 0.01 -0.00 0.19 -0.04 2.98 3.14 1ws1A1 TYR 105 HD2 0.01 -0.09 -0.23 -0.04 7.15 6.80 1ws1A1 TYR 105 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 1ws1A1 ILE 106 H -0.57 0.65 0.39 -0.55 8.25 8.17 1ws1A1 ILE 106 HA -0.21 0.28 0.94 -0.75 4.18 4.43 1ws1A1 ILE 106 HB -0.11 0.04 0.04 -0.04 1.89 1.82 1ws1A1 ILE 106 HG12 -0.15 -0.01 -0.08 -0.04 1.49 1.20 1ws1A1 ILE 106 HG13 -0.17 -0.07 -0.24 -0.04 1.21 0.69 1ws1A1 ILE 106 HG23 -0.05 0.00 -0.23 -0.04 0.93 0.61 1ws1A1 ILE 106 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 1ws1A1 LYS 107 H -0.14 0.58 0.33 -0.55 8.42 8.63 1ws1A1 LYS 107 HA -0.18 0.23 1.09 -0.75 4.32 4.70 1ws1A1 LYS 107 HB2 0.07 -0.01 -0.02 -0.04 1.87 1.87 1ws1A1 LYS 107 HB3 0.02 -0.11 0.14 -0.04 1.79 1.81 1ws1A1 LYS 107 HG2 0.01 0.05 -0.23 -0.04 1.46 1.25 1ws1A1 LYS 107 HG3 0.04 0.02 -0.04 -0.04 1.46 1.43 1ws1A1 LYS 107 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.57 1ws1A1 LYS 107 HD3 0.05 0.02 -0.09 -0.04 1.68 1.61 1ws1A1 LYS 107 HE2 0.19 -0.01 -0.08 -0.04 2.99 3.05 1ws1A1 LYS 107 HE3 0.11 -0.00 -0.09 -0.04 2.99 2.97 1ws1A1 VAL 108 H -0.03 0.92 0.40 -0.55 8.24 8.99 1ws1A1 VAL 108 HA -0.02 0.19 1.13 -0.75 4.13 4.68 1ws1A1 VAL 108 HB 0.03 -0.04 -0.01 -0.04 2.12 2.06 1ws1A1 VAL 108 HG13 -0.00 0.02 -0.25 -0.04 0.97 0.70 1ws1A1 VAL 108 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.61 1ws1A1 ARG 109 H -0.04 0.67 0.42 -0.55 8.46 8.96 1ws1A1 ARG 109 HA -0.10 0.29 1.04 -0.75 4.34 4.82 1ws1A1 ARG 109 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 1ws1A1 ARG 109 HB3 -0.05 -0.01 0.21 -0.04 1.80 1.91 1ws1A1 ARG 109 HG2 -0.11 0.06 -0.14 -0.04 1.67 1.44 1ws1A1 ARG 109 HG3 -0.07 0.03 0.04 -0.04 1.67 1.62 1ws1A1 ARG 109 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ws1A1 ARG 109 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1ws1A1 ALA 110 H -0.55 0.52 0.33 -0.55 8.40 8.15 1ws1A1 ALA 110 HA -0.22 0.29 0.62 -0.75 4.34 4.27 1ws1A1 ALA 110 HB3 -0.38 -0.04 -0.10 -0.04 1.41 0.84 1ws1A1 GLN 111 H -0.16 0.66 0.33 -0.55 8.47 8.76 1ws1A1 GLN 111 HA -0.23 0.34 0.94 -0.75 4.36 4.65 1ws1A1 GLN 111 HB2 0.14 -0.01 0.00 -0.04 2.15 2.24 1ws1A1 GLN 111 HB3 -0.13 -0.06 -0.06 -0.04 2.02 1.74 1ws1A1 GLN 111 HG2 -0.15 0.05 -0.38 -0.04 2.40 1.87 1ws1A1 GLN 111 HG3 -0.10 -0.04 -0.33 -0.04 2.39 1.88 1ws1A1 GLN 111 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1ws1A1 GLN 111 HE22 -0.25 0.32 0.01 -0.04 7.69 7.74 1ws1A1 ASN 112 H 0.12 0.37 0.19 -0.55 8.53 8.66 1ws1A1 ASN 112 HA 0.31 0.25 0.76 -0.75 4.76 5.33 1ws1A1 ASN 112 HB2 0.11 -0.05 0.18 -0.04 2.88 3.08 1ws1A1 ASN 112 HB3 0.29 0.13 0.07 -0.04 2.79 3.24 1ws1A1 ASN 112 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1ws1A1 ASN 112 HD22 0.04 0.09 0.00 -0.04 7.74 7.83 1ws1A1 ARG 113 H 0.11 0.19 0.11 -0.55 8.46 8.32 1ws1A1 ARG 113 HA 0.25 0.10 0.29 -0.75 4.34 4.23 1ws1A1 ARG 113 HB2 0.07 -0.00 0.01 -0.04 1.90 1.94 1ws1A1 ARG 113 HB3 0.10 0.03 -0.02 -0.04 1.80 1.87 1ws1A1 ARG 113 HG2 0.08 0.03 -0.01 -0.04 1.67 1.73 1ws1A1 ARG 113 HG3 0.08 -0.03 0.08 -0.04 1.67 1.75 1ws1A1 ARG 113 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1ws1A1 ARG 113 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 1ws1A1 ARG 114 H 0.03 -0.00 -0.36 -0.55 8.46 7.57 1ws1A1 ARG 114 HA 0.02 0.26 0.79 -0.75 4.34 4.66 1ws1A1 ARG 114 HB2 -0.03 -0.06 -0.01 -0.04 1.90 1.76 1ws1A1 ARG 114 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 1ws1A1 ARG 114 HG2 0.03 0.03 -0.23 -0.04 1.67 1.46 1ws1A1 ARG 114 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1ws1A1 ARG 114 HD2 0.01 0.04 0.00 -0.04 3.22 3.22 1ws1A1 ARG 114 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1ws1A1 GLY 115 H -0.32 0.57 -0.33 -0.55 8.43 7.80 1ws1A1 GLY 115 HA2 -1.60 0.06 0.25 -0.51 4.01 2.20 1ws1A1 GLY 115 HA3 -1.02 0.13 0.45 -0.51 4.01 3.06 1ws1A1 LYS 116 H -0.13 -0.11 -0.29 -0.55 8.42 7.34 1ws1A1 LYS 116 HA -0.10 0.17 0.64 -0.75 4.32 4.28 1ws1A1 LYS 116 HB2 0.03 -0.11 0.00 -0.04 1.87 1.76 1ws1A1 LYS 116 HB3 0.01 0.10 -0.01 -0.04 1.79 1.84 1ws1A1 LYS 116 HG2 -0.06 -0.04 -0.11 -0.04 1.46 1.21 1ws1A1 LYS 116 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.38 1ws1A1 LYS 116 HD2 -0.06 0.06 -0.05 -0.04 1.69 1.60 1ws1A1 LYS 116 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 1ws1A1 LYS 116 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ws1A1 LYS 116 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1ws1A1 VAL 117 H -0.05 0.13 0.20 -0.55 8.24 7.97 1ws1A1 VAL 117 HA -0.18 0.28 0.72 -0.75 4.13 4.20 1ws1A1 VAL 117 HB -0.04 -0.07 0.17 -0.04 2.12 2.13 1ws1A1 VAL 117 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.70 1ws1A1 VAL 117 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1ws1A1 PHE 118 H -0.55 0.65 0.40 -0.55 8.34 8.29 1ws1A1 PHE 118 HA -0.01 0.21 1.04 -0.75 4.62 5.10 1ws1A1 PHE 118 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.15 1ws1A1 PHE 118 HB3 -0.01 -0.01 -0.08 -0.04 3.06 2.92 1ws1A1 PHE 118 HD2 -0.01 -0.01 -0.34 -0.04 7.28 6.87 1ws1A1 PHE 118 HE2 0.01 -0.04 -0.36 -0.04 7.38 6.94 1ws1A1 PHE 118 HZ 0.02 0.27 -0.03 -0.04 7.32 7.53 1ws1A1 LEU 119 H 0.22 0.21 0.21 -0.55 8.37 8.47 1ws1A1 LEU 119 HA 0.08 0.33 1.09 -0.75 4.35 5.09 1ws1A1 LEU 119 HB2 0.08 -0.04 0.13 -0.04 1.64 1.76 1ws1A1 LEU 119 HB3 0.06 -0.00 -0.04 -0.04 1.64 1.62 1ws1A1 LEU 119 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 1ws1A1 LEU 119 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 1ws1A1 LEU 119 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1ws1A1 LEU 120 H 0.10 0.82 0.40 -0.55 8.37 9.14 1ws1A1 LEU 120 HA 0.07 0.17 0.98 -0.75 4.35 4.82 1ws1A1 LEU 120 HB2 0.19 0.03 -0.15 -0.04 1.64 1.67 1ws1A1 LEU 120 HB3 0.17 -0.01 -0.00 -0.04 1.64 1.76 1ws1A1 LEU 120 HG 0.02 -0.04 -0.48 -0.04 1.64 1.10 1ws1A1 LEU 120 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1ws1A1 LEU 120 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.75 1ws1A1 GLU 121 H 0.02 0.23 0.21 -0.55 8.60 8.51 1ws1A1 GLU 121 HA -0.15 0.30 1.23 -0.75 4.29 4.91 1ws1A1 GLU 121 HB2 0.07 -0.03 0.12 -0.04 2.09 2.20 1ws1A1 GLU 121 HB3 0.06 0.03 0.06 -0.04 1.99 2.11 1ws1A1 GLU 121 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 1ws1A1 GLU 121 HG3 0.06 -0.05 -0.23 -0.04 2.34 2.07 1ws1A1 ALA 122 H -0.29 0.65 0.37 -0.55 8.40 8.59 1ws1A1 ALA 122 HA -0.02 0.16 0.78 -0.75 4.34 4.51 1ws1A1 ALA 122 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.18 1ws1A1 GLU 123 H 0.01 0.19 0.20 -0.55 8.60 8.45 1ws1A1 GLU 123 HA 0.03 0.55 0.78 -0.75 4.29 4.89 1ws1A1 GLU 123 HB2 0.11 -0.02 0.04 -0.04 2.09 2.18 1ws1A1 GLU 123 HB3 0.16 0.06 -0.27 -0.04 1.99 1.89 1ws1A1 GLU 123 HG2 0.07 -0.05 -0.07 -0.04 2.34 2.25 1ws1A1 GLU 123 HG3 0.07 -0.02 -0.23 -0.04 2.34 2.11 1ws1A1 GLY 124 H 0.06 0.26 0.15 -0.55 8.43 8.35 1ws1A1 GLY 124 HA2 0.07 0.11 0.36 -0.51 4.01 4.04 1ws1A1 GLY 124 HA3 0.08 -0.00 0.38 -0.51 4.01 3.96 1ws1A1 PHE 125 H 0.21 0.15 0.23 -0.55 8.34 8.37 1ws1A1 PHE 125 HA 0.01 0.11 0.31 -0.75 4.62 4.29 1ws1A1 PHE 125 HB2 0.01 0.04 0.16 -0.04 3.15 3.31 1ws1A1 PHE 125 HB3 0.00 -0.01 0.17 -0.04 3.06 3.19 1ws1A1 PHE 125 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.20 1ws1A1 PHE 125 HE2 -0.01 0.07 0.01 -0.04 7.38 7.40 1ws1A1 PHE 125 HZ -0.03 0.03 0.01 -0.04 7.32 7.28 1ws1A1 LEU 126 H 0.07 0.20 -0.00 -0.55 8.37 8.09 1ws1A1 LEU 126 HA -0.12 0.05 0.40 -0.75 4.35 3.93 1ws1A1 LEU 126 HB2 0.05 -0.02 0.11 -0.04 1.64 1.73 1ws1A1 LEU 126 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 1ws1A1 LEU 126 HG -0.02 0.01 -0.26 -0.04 1.64 1.33 1ws1A1 LEU 126 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1ws1A1 LEU 126 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1ws1A1 ALA 127 H -0.04 0.33 -0.57 -0.55 8.40 7.57 1ws1A1 ALA 127 HA -0.06 -0.00 0.18 -0.75 4.34 3.71 1ws1A1 ALA 127 HB3 -0.04 0.02 -0.33 -0.04 1.41 1.02 1ws1A1 ARG 128 H -0.13 0.37 -0.30 -0.55 8.46 7.84 1ws1A1 ARG 128 HA -0.06 0.07 0.40 -0.75 4.34 4.00 1ws1A1 ARG 128 HB2 -0.06 0.03 -0.02 -0.04 1.90 1.81 1ws1A1 ARG 128 HB3 -0.36 0.10 0.12 -0.04 1.80 1.62 1ws1A1 ARG 128 HG2 -0.14 -0.04 -0.31 -0.04 1.67 1.14 1ws1A1 ARG 128 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 1ws1A1 ARG 128 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1ws1A1 ARG 128 HD3 0.06 0.06 -0.14 -0.04 3.22 3.16 1ws1A1 ALA 129 H -0.41 0.58 -0.10 -0.55 8.40 7.92 1ws1A1 ALA 129 HA -0.22 0.01 0.36 -0.75 4.34 3.73 1ws1A1 ALA 129 HB3 -0.28 0.02 0.04 -0.04 1.41 1.15 1ws1A1 ILE 130 H -0.08 0.51 -0.29 -0.55 8.25 7.84 1ws1A1 ILE 130 HA 0.02 -0.01 0.24 -0.75 4.18 3.68 1ws1A1 ILE 130 HB -0.03 0.08 0.02 -0.04 1.89 1.93 1ws1A1 ILE 130 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.34 1ws1A1 ILE 130 HG13 -0.03 0.13 0.00 -0.04 1.21 1.27 1ws1A1 ILE 130 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 1ws1A1 ILE 130 HD13 0.00 -0.03 -0.18 -0.04 0.88 0.64 1ws1A1 GLN 131 H -0.02 0.54 -0.29 -0.55 8.47 8.16 1ws1A1 GLN 131 HA 0.02 0.00 0.34 -0.75 4.36 3.96 1ws1A1 GLN 131 HB2 0.00 0.13 0.10 -0.04 2.15 2.35 1ws1A1 GLN 131 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.88 1ws1A1 GLN 131 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 1ws1A1 GLN 131 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.38 1ws1A1 GLN 131 HE21 -0.00 0.39 -0.15 -0.04 6.97 7.17 1ws1A1 GLN 131 HE22 -0.02 0.14 -0.41 -0.04 7.69 7.35 1ws1A1 HIS 132 H 0.10 0.59 -0.22 -0.55 8.41 8.32 1ws1A1 HIS 132 HA -0.02 0.02 0.41 -0.75 4.63 4.28 1ws1A1 HIS 132 HB2 -0.05 0.05 0.06 -0.04 3.26 3.29 1ws1A1 HIS 132 HB3 -0.03 0.15 0.14 -0.04 3.20 3.42 1ws1A1 HIS 132 HD2 0.19 -0.02 -0.31 -0.04 6.97 6.79 1ws1A1 HIS 132 HE1 -0.53 0.04 -0.03 -0.04 7.75 7.20 1ws1A1 GLU 133 H 0.16 0.54 -0.17 -0.55 8.60 8.58 1ws1A1 GLU 133 HA 0.32 -0.02 0.36 -0.75 4.29 4.19 1ws1A1 GLU 133 HB2 0.09 0.10 0.01 -0.04 2.09 2.25 1ws1A1 GLU 133 HB3 0.10 -0.06 -0.11 -0.04 1.99 1.89 1ws1A1 GLU 133 HG2 0.09 0.25 -0.05 -0.04 2.34 2.59 1ws1A1 GLU 133 HG3 0.07 0.01 -0.11 -0.04 2.34 2.26 1ws1A1 ILE 134 H 0.08 0.68 -0.11 -0.55 8.25 8.35 1ws1A1 ILE 134 HA 0.10 -0.01 0.32 -0.75 4.18 3.84 1ws1A1 ILE 134 HB 0.06 0.04 0.07 -0.04 1.89 2.02 1ws1A1 ILE 134 HG12 0.07 -0.05 -0.10 -0.04 1.49 1.37 1ws1A1 ILE 134 HG13 0.05 0.28 -0.01 -0.04 1.21 1.49 1ws1A1 ILE 134 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.89 1ws1A1 ILE 134 HD13 0.03 -0.03 -0.26 -0.04 0.88 0.58 1ws1A1 ASP 135 H 0.04 0.68 -0.25 -0.55 8.40 8.31 1ws1A1 ASP 135 HA 0.06 -0.03 0.26 -0.75 4.63 4.16 1ws1A1 ASP 135 HB2 -0.13 0.20 0.15 -0.04 2.71 2.88 1ws1A1 ASP 135 HB3 -0.13 0.10 -0.11 -0.04 2.70 2.52 1ws1A1 HIS 136 H 0.02 0.32 -0.24 -0.55 8.41 7.97 1ws1A1 HIS 136 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1ws1A1 HIS 136 HB2 0.03 0.22 0.21 -0.04 3.26 3.68 1ws1A1 HIS 136 HB3 0.02 -0.11 -0.06 -0.04 3.20 3.01 1ws1A1 HIS 136 HD2 0.12 -0.01 -0.07 -0.04 6.97 6.97 1ws1A1 HIS 136 HE1 0.17 -0.06 -0.02 -0.04 7.75 7.81 1ws1A1 LEU 137 H 0.08 0.46 -0.22 -0.55 8.37 8.14 1ws1A1 LEU 137 HA -0.06 -0.00 0.48 -0.75 4.35 4.02 1ws1A1 LEU 137 HB2 -0.14 0.18 0.07 -0.04 1.64 1.70 1ws1A1 LEU 137 HB3 -0.21 -0.11 0.08 -0.04 1.64 1.36 1ws1A1 LEU 137 HG 0.05 0.28 0.03 -0.04 1.64 1.95 1ws1A1 LEU 137 HD13 0.01 -0.05 -0.17 -0.04 0.93 0.68 1ws1A1 LEU 137 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.90 1ws1A1 HIS 138 H 0.05 0.57 -0.37 -0.55 8.41 8.12 1ws1A1 HIS 138 HA 0.02 0.08 0.92 -0.75 4.63 4.89 1ws1A1 HIS 138 HB2 0.00 0.05 0.09 -0.04 3.26 3.36 1ws1A1 HIS 138 HB3 0.00 -0.05 0.16 -0.04 3.20 3.27 1ws1A1 HIS 138 HD2 0.01 0.18 -0.13 -0.04 6.97 6.98 1ws1A1 HIS 138 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.63 1ws1A1 GLY 139 H 0.04 0.42 -0.38 -0.55 8.43 7.96 1ws1A1 GLY 139 HA2 0.06 0.17 -0.02 -0.51 4.01 3.72 1ws1A1 GLY 139 HA3 0.05 0.12 0.02 -0.51 4.01 3.69 1ws1A1 VAL 140 H 0.03 0.53 -0.19 -0.55 8.24 8.06 1ws1A1 VAL 140 HA 0.00 0.10 0.75 -0.75 4.13 4.23 1ws1A1 VAL 140 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 1ws1A1 VAL 140 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 1ws1A1 VAL 140 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 1ws1A1 LEU 141 H -0.02 0.15 0.10 -0.55 8.37 8.06 1ws1A1 LEU 141 HA -0.14 0.18 0.66 -0.75 4.35 4.30 1ws1A1 LEU 141 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 1ws1A1 LEU 141 HB3 0.22 -0.07 0.01 -0.04 1.64 1.75 1ws1A1 LEU 141 HG 0.11 0.12 -0.26 -0.04 1.64 1.57 1ws1A1 LEU 141 HD13 0.34 -0.01 -0.14 -0.04 0.93 1.08 1ws1A1 LEU 141 HD23 0.23 0.06 -0.19 -0.04 0.89 0.95 1ws1A1 PHE 142 H 0.20 0.19 0.06 -0.55 8.34 8.24 1ws1A1 PHE 142 HA -0.18 0.15 0.15 -0.75 4.62 3.99 1ws1A1 PHE 142 HB2 -0.06 0.04 -0.04 -0.04 3.15 3.05 1ws1A1 PHE 142 HB3 -0.22 0.04 0.02 -0.04 3.06 2.86 1ws1A1 PHE 142 HD2 -0.16 -0.05 -0.13 -0.04 7.28 6.90 1ws1A1 PHE 142 HE2 -0.37 0.01 -0.11 -0.04 7.38 6.87 1ws1A1 PHE 142 HZ -0.12 0.14 -0.18 -0.04 7.32 7.12 1ws1A1 THR 143 H -0.57 0.05 -0.51 -0.55 8.28 6.69 1ws1A1 THR 143 HA -0.68 0.07 0.35 -0.75 4.39 3.38 1ws1A1 THR 143 HB -0.80 -0.08 -0.03 -0.04 4.32 3.38 1ws1A1 THR 143 HG23 -0.18 0.01 -0.14 -0.04 1.22 0.87 1ws1A1 SER 144 H -0.18 0.37 -0.30 -0.55 8.46 7.80 1ws1A1 SER 144 HA -0.10 0.07 0.35 -0.75 4.49 4.06 1ws1A1 SER 144 HB2 -0.07 0.12 0.01 -0.04 3.95 3.96 1ws1A1 SER 144 HB3 -0.05 0.00 0.05 -0.04 3.93 3.89 1ws1A1 LYS 145 H -0.16 0.40 -0.56 -0.55 8.42 7.55 1ws1A1 LYS 145 HA -0.08 0.21 0.87 -0.75 4.32 4.57 1ws1A1 LYS 145 HB2 -0.03 0.01 -0.03 -0.04 1.87 1.78 1ws1A1 LYS 145 HB3 -0.03 -0.05 0.11 -0.04 1.79 1.78 1ws1A1 LYS 145 HG2 -0.04 0.05 -0.13 -0.04 1.46 1.31 1ws1A1 LYS 145 HG3 -0.05 -0.07 -0.40 -0.04 1.46 0.90 1ws1A1 LYS 145 HD2 -0.02 -0.03 -0.15 -0.04 1.69 1.45 1ws1A1 LYS 145 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1ws1A1 LYS 145 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.85 1ws1A1 LYS 145 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.79 1ws1A1 VAL 146 H -0.25 0.20 -0.16 -0.55 8.24 7.48 1ws1A1 VAL 146 HA -0.20 0.15 0.53 -0.75 4.13 3.86 1ws1A1 VAL 146 HB -0.54 0.10 0.05 -0.04 2.12 1.69 1ws1A1 VAL 146 HG13 -1.05 -0.04 -0.33 -0.04 0.97 -0.49 1ws1A1 VAL 146 HG23 -0.50 0.04 -0.17 -0.04 0.95 0.27 1ws1A1 THR 147 H -0.18 0.91 0.46 -0.55 8.28 8.92 1ws1A1 THR 147 HA -0.12 0.09 0.60 -0.75 4.39 4.20 1ws1A1 THR 147 HB -0.09 0.09 0.12 -0.04 4.32 4.39 1ws1A1 THR 147 HG23 -0.13 -0.07 -0.07 -0.04 1.22 0.91 1ws1A1 ARG 148 H -0.33 0.19 0.22 -0.55 8.46 7.99 1ws1A1 ARG 148 HA -0.21 0.14 0.47 -0.75 4.34 3.98 1ws1A1 ARG 148 HB2 -0.14 0.12 0.03 -0.04 1.90 1.87 1ws1A1 ARG 148 HB3 -0.11 0.11 0.03 -0.04 1.80 1.79 1ws1A1 ARG 148 HG2 -0.17 -0.11 -0.17 -0.04 1.67 1.18 1ws1A1 ARG 148 HG3 -0.33 -0.06 -0.12 -0.04 1.67 1.12 1ws1A1 ARG 148 HD2 -0.06 0.04 -0.08 -0.04 3.22 3.08 1ws1A1 ARG 148 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.00 1ws1A1 TYR 149 H -0.03 0.16 0.15 -0.55 8.29 8.02 1ws1A1 TYR 149 HA -0.17 0.10 1.03 -0.75 4.56 4.77 1ws1A1 TYR 149 HB2 -0.04 -0.04 0.11 -0.04 3.06 3.05 1ws1A1 TYR 149 HB3 0.01 0.16 0.20 -0.04 2.98 3.31 1ws1A1 TYR 149 HD2 -0.05 0.07 -0.07 -0.04 7.15 7.06 1ws1A1 TYR 149 HE2 -0.28 0.00 -0.11 -0.04 6.85 6.42 1ws1A1 TYR 150 H 0.19 0.40 0.25 -0.55 8.29 8.58 1ws1A1 TYR 150 HA 0.07 0.05 0.65 -0.75 4.56 4.58 1ws1A1 TYR 150 HB2 0.13 0.04 0.05 -0.04 3.06 3.24 1ws1A1 TYR 150 HB3 0.06 0.02 0.05 -0.04 2.98 3.07 1ws1A1 TYR 150 HD2 0.12 0.02 -0.19 -0.04 7.15 7.05 1ws1A1 TYR 150 HE2 0.07 0.03 -0.22 -0.04 6.85 6.70 1ws1A1 GLU 151 H 0.19 0.05 0.06 -0.55 8.60 8.35 1ws1A1 GLU 151 HA 0.10 0.19 0.39 -0.75 4.29 4.21 1ws1A1 GLU 151 HB2 0.06 0.03 0.07 -0.04 2.09 2.21 1ws1A1 GLU 151 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1ws1A1 GLU 151 HG2 0.10 -0.02 0.09 -0.04 2.34 2.47 1ws1A1 GLU 151 HG3 0.07 0.01 0.06 -0.04 2.34 2.43