============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 9.807 53.268 79.986 -99.200 -91.000 TRP 13 1.040 17.145 40.943 74.428 -99.200 -91.000 TRP6 13 1.020 18.315 42.982 74.196 -99.200 -91.000 TYR 19 0.840 13.438 47.530 67.456 -99.200 -91.000 TYR 21 0.840 16.772 45.904 70.276 -99.200 -91.000 TRP 24 1.040 12.114 50.835 72.717 -99.200 -91.000 TRP6 24 1.020 13.079 50.581 74.862 -99.200 -91.000 PHE 30 1.000 14.147 54.188 79.060 -99.200 -91.000 HIS 31 0.900 11.170 60.373 83.885 -99.200 -91.000 PHE 38 1.000 15.882 44.028 78.482 -99.200 -91.000 TYR 40 0.840 14.769 37.004 76.826 -99.200 -91.000 PHE 44 1.000 16.050 29.103 69.893 -99.200 -91.000 HIS 45 0.900 17.683 36.120 70.944 -99.200 -91.000 PHE 55 1.000 26.083 49.168 75.296 -99.200 -91.000 TYR 67 0.840 18.341 40.704 84.974 -99.200 -91.000 PHE 82 1.000 20.833 51.788 85.764 -99.200 -91.000 TYR 83 0.840 26.509 51.511 79.753 -99.200 -91.000 PHE 84 1.000 19.949 46.628 81.371 -99.200 -91.000 HIS 91 0.900 21.929 35.963 69.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ws8B1 MET 1 HA -0.02 -0.03 0.15 -0.75 4.52 3.87 1ws8B1 MET 1 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 1ws8B1 MET 1 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.96 1ws8B1 MET 1 HG2 -0.03 0.04 0.12 -0.04 2.63 2.72 1ws8B1 MET 1 HG3 -0.03 -0.01 0.05 -0.04 2.56 2.53 1ws8B1 MET 1 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.00 1ws8B1 ALA 2 H -0.01 0.09 0.06 -0.55 8.40 8.00 1ws8B1 ALA 2 HA -0.00 0.03 0.29 -0.75 4.34 3.91 1ws8B1 ALA 2 HB3 -0.00 0.00 0.06 -0.04 1.41 1.42 1ws8B1 THR 3 H -0.02 0.16 0.16 -0.55 8.28 8.02 1ws8B1 THR 3 HA -0.11 0.18 0.90 -0.75 4.39 4.60 1ws8B1 THR 3 HB -0.17 -0.06 0.09 -0.04 4.32 4.15 1ws8B1 THR 3 HG23 -0.41 -0.01 -0.17 -0.04 1.22 0.59 1ws8B1 VAL 4 H -0.14 0.20 0.10 -0.55 8.24 7.86 1ws8B1 VAL 4 HA -0.07 0.16 0.80 -0.75 4.13 4.26 1ws8B1 VAL 4 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 1ws8B1 VAL 4 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.57 1ws8B1 VAL 4 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 1ws8B1 HIS 5 H 0.10 0.75 0.32 -0.55 8.41 9.03 1ws8B1 HIS 5 HA 0.14 0.13 0.81 -0.75 4.63 4.96 1ws8B1 HIS 5 HB2 0.36 -0.03 0.17 -0.04 3.26 3.73 1ws8B1 HIS 5 HB3 0.49 -0.00 -0.07 -0.04 3.20 3.58 1ws8B1 HIS 5 HD2 0.22 0.01 0.00 -0.04 6.97 7.16 1ws8B1 HIS 5 HE1 -0.28 0.04 0.03 -0.04 7.75 7.50 1ws8B1 LYS 6 H 0.21 0.22 0.10 -0.55 8.42 8.40 1ws8B1 LYS 6 HA -0.07 0.16 0.69 -0.75 4.32 4.34 1ws8B1 LYS 6 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 1ws8B1 LYS 6 HB3 0.07 -0.10 0.15 -0.04 1.79 1.87 1ws8B1 LYS 6 HG2 -0.07 0.20 -0.16 -0.04 1.46 1.39 1ws8B1 LYS 6 HG3 -0.07 0.03 -0.04 -0.04 1.46 1.33 1ws8B1 LYS 6 HD2 -0.02 0.03 -0.11 -0.04 1.69 1.55 1ws8B1 LYS 6 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 1ws8B1 LYS 6 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.87 1ws8B1 LYS 6 HE3 0.01 0.00 -0.31 -0.04 2.99 2.64 1ws8B1 VAL 7 H -0.48 0.49 0.26 -0.55 8.24 7.96 1ws8B1 VAL 7 HA -2.24 -0.02 0.32 -0.75 4.13 1.44 1ws8B1 VAL 7 HB -0.96 -0.03 0.09 -0.04 2.12 1.19 1ws8B1 VAL 7 HG13 -0.72 0.01 -0.20 -0.04 0.97 0.02 1ws8B1 VAL 7 HG23 -1.46 0.01 -0.08 -0.04 0.95 -0.62 1ws8B1 GLY 8 H -2.52 0.12 0.17 -0.55 8.43 5.66 1ws8B1 GLY 8 HA2 -0.61 -0.03 0.29 -0.51 4.01 3.16 1ws8B1 GLY 8 HA3 -0.55 0.30 0.45 -0.51 4.01 3.71 1ws8B1 ASP 9 H -0.23 0.51 -0.17 -0.55 8.40 7.97 1ws8B1 ASP 9 HA 0.08 0.08 0.27 -0.75 4.63 4.31 1ws8B1 ASP 9 HB2 0.13 0.07 -0.03 -0.04 2.71 2.84 1ws8B1 ASP 9 HB3 0.11 -0.06 0.21 -0.04 2.70 2.92 1ws8B1 SER 10 H 0.04 0.11 0.19 -0.55 8.46 8.25 1ws8B1 SER 10 HA -0.01 0.09 0.38 -0.75 4.49 4.19 1ws8B1 SER 10 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1ws8B1 SER 10 HB3 0.02 -0.03 0.11 -0.04 3.93 4.00 1ws8B1 THR 11 H -0.09 0.27 -0.11 -0.55 8.28 7.81 1ws8B1 THR 11 HA -0.06 0.01 0.41 -0.75 4.39 4.00 1ws8B1 THR 11 HB -0.57 0.17 0.09 -0.04 4.32 3.97 1ws8B1 THR 11 HG23 -0.14 -0.02 -0.10 -0.04 1.22 0.93 1ws8B1 GLY 12 H -0.18 0.21 -0.57 -0.55 8.43 7.34 1ws8B1 GLY 12 HA2 -0.07 0.13 0.26 -0.51 4.01 3.82 1ws8B1 GLY 12 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 1ws8B1 TRP 13 H 0.26 0.62 0.25 -0.55 7.97 8.55 1ws8B1 TRP 13 HA -0.10 0.06 0.59 -0.75 4.62 4.41 1ws8B1 TRP 13 HB2 0.04 -0.07 -0.05 -0.04 3.23 3.11 1ws8B1 TRP 13 HB3 0.08 0.02 0.00 -0.04 3.23 3.30 1ws8B1 TRP 13 HD1 -0.72 -0.08 -0.24 -0.04 7.22 6.14 1ws8B1 TRP 13 HE1 -0.34 0.40 -0.01 -0.04 10.20 10.21 1ws8B1 TRP 13 HE3 -0.63 0.06 -0.13 -0.04 7.59 6.85 1ws8B1 TRP 13 HZ2 -0.08 -0.09 -0.44 -0.04 7.44 6.78 1ws8B1 TRP 13 HZ3 -0.68 0.02 -0.25 -0.04 7.13 6.18 1ws8B1 TRP 13 HH2 0.00 -0.01 -0.41 -0.04 7.19 6.73 1ws8B1 THR 14 H -0.07 0.33 0.14 -0.55 8.28 8.13 1ws8B1 THR 14 HA -0.67 0.09 0.69 -0.75 4.39 3.75 1ws8B1 THR 14 HB -0.04 0.14 -0.29 -0.04 4.32 4.10 1ws8B1 THR 14 HG23 -0.04 0.05 -0.23 -0.04 1.22 0.96 1ws8B1 THR 15 H -0.09 0.06 0.18 -0.55 8.28 7.89 1ws8B1 THR 15 HA -0.12 0.29 0.82 -0.75 4.39 4.63 1ws8B1 THR 15 HB -0.22 0.05 0.11 -0.04 4.32 4.21 1ws8B1 THR 15 HG23 -0.43 -0.01 -0.10 -0.04 1.22 0.63 1ws8B1 LEU 16 H -0.02 -0.04 0.10 -0.55 8.37 7.86 1ws8B1 LEU 16 HA -0.03 0.06 0.39 -0.75 4.35 4.02 1ws8B1 LEU 16 HB2 0.02 -0.05 0.14 -0.04 1.64 1.70 1ws8B1 LEU 16 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 1ws8B1 LEU 16 HG 0.00 0.03 -0.13 -0.04 1.64 1.51 1ws8B1 LEU 16 HD13 -0.01 0.00 0.07 -0.04 0.93 0.96 1ws8B1 LEU 16 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1ws8B1 VAL 17 H -0.01 0.11 -0.26 -0.55 8.24 7.53 1ws8B1 VAL 17 HA -0.00 0.22 0.80 -0.75 4.13 4.40 1ws8B1 VAL 17 HB 0.02 0.07 0.04 -0.04 2.12 2.20 1ws8B1 VAL 17 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1ws8B1 VAL 17 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 1ws8B1 PRO 18 HA 0.01 0.12 0.52 -0.51 4.44 4.58 1ws8B1 PRO 18 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.26 1ws8B1 PRO 18 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1ws8B1 PRO 18 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1ws8B1 PRO 18 HG3 -0.01 0.09 0.06 -0.04 2.03 2.14 1ws8B1 PRO 18 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1ws8B1 PRO 18 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 1ws8B1 TYR 19 H 0.04 0.32 0.23 -0.55 8.29 8.32 1ws8B1 TYR 19 HA -0.13 0.11 0.77 -0.75 4.56 4.56 1ws8B1 TYR 19 HB2 -0.18 0.08 -0.18 -0.04 3.06 2.74 1ws8B1 TYR 19 HB3 -0.46 0.04 0.07 -0.04 2.98 2.59 1ws8B1 TYR 19 HD2 -1.01 -0.01 -0.20 -0.04 7.15 5.90 1ws8B1 TYR 19 HE2 -0.15 -0.06 -0.07 -0.04 6.85 6.54 1ws8B1 ASP 20 H -0.69 0.19 0.08 -0.55 8.40 7.43 1ws8B1 ASP 20 HA -0.08 0.17 0.70 -0.75 4.63 4.67 1ws8B1 ASP 20 HB2 -0.18 0.10 0.14 -0.04 2.71 2.72 1ws8B1 ASP 20 HB3 -0.24 -0.01 0.27 -0.04 2.70 2.68 1ws8B1 TYR 21 H 0.19 0.49 0.33 -0.55 8.29 8.75 1ws8B1 TYR 21 HA 0.50 0.03 0.49 -0.75 4.56 4.83 1ws8B1 TYR 21 HB2 0.30 0.22 0.30 -0.04 3.06 3.84 1ws8B1 TYR 21 HB3 0.40 -0.07 0.11 -0.04 2.98 3.38 1ws8B1 TYR 21 HD2 0.12 0.07 0.12 -0.04 7.15 7.42 1ws8B1 TYR 21 HE2 -0.14 0.13 -0.05 -0.04 6.85 6.74 1ws8B1 ALA 22 H 0.25 0.13 -0.05 -0.55 8.40 8.18 1ws8B1 ALA 22 HA 0.27 0.10 0.51 -0.75 4.34 4.47 1ws8B1 ALA 22 HB3 0.16 0.03 0.10 -0.04 1.41 1.66 1ws8B1 LYS 23 H 0.09 0.09 -0.19 -0.55 8.42 7.86 1ws8B1 LYS 23 HA 0.05 0.09 0.42 -0.75 4.32 4.12 1ws8B1 LYS 23 HB2 -0.03 0.09 0.15 -0.04 1.87 2.04 1ws8B1 LYS 23 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 1ws8B1 LYS 23 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1ws8B1 LYS 23 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 1ws8B1 LYS 23 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.62 1ws8B1 LYS 23 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 1ws8B1 LYS 23 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1ws8B1 LYS 23 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1ws8B1 TRP 24 H 0.31 0.31 -0.22 -0.55 7.97 7.82 1ws8B1 TRP 24 HA 0.08 0.04 0.37 -0.75 4.62 4.36 1ws8B1 TRP 24 HB2 0.27 0.01 0.11 -0.04 3.23 3.58 1ws8B1 TRP 24 HB3 0.29 0.14 0.20 -0.04 3.23 3.82 1ws8B1 TRP 24 HD1 0.18 0.04 -0.01 -0.04 7.22 7.38 1ws8B1 TRP 24 HE1 0.08 0.08 0.03 -0.04 10.20 10.35 1ws8B1 TRP 24 HE3 0.24 0.14 -0.08 -0.04 7.59 7.85 1ws8B1 TRP 24 HZ2 0.11 -0.04 -0.49 -0.04 7.44 6.98 1ws8B1 TRP 24 HZ3 0.01 0.02 -0.12 -0.04 7.13 7.00 1ws8B1 TRP 24 HH2 0.12 0.02 -0.20 -0.04 7.19 7.09 1ws8B1 ALA 25 H 0.44 0.52 -0.11 -0.55 8.40 8.70 1ws8B1 ALA 25 HA -0.21 -0.02 0.41 -0.75 4.34 3.76 1ws8B1 ALA 25 HB3 0.26 0.00 0.19 -0.04 1.41 1.82 1ws8B1 SER 26 H 0.05 0.43 -0.16 -0.55 8.46 8.22 1ws8B1 SER 26 HA -0.02 0.06 0.51 -0.75 4.49 4.29 1ws8B1 SER 26 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 1ws8B1 SER 26 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 1ws8B1 SER 27 H -0.16 0.38 -0.33 -0.55 8.46 7.80 1ws8B1 SER 27 HA -0.12 0.07 0.65 -0.75 4.49 4.34 1ws8B1 SER 27 HB2 -0.09 -0.09 0.16 -0.04 3.95 3.88 1ws8B1 SER 27 HB3 -0.07 -0.00 0.09 -0.04 3.93 3.91 1ws8B1 ASN 28 H -0.36 0.40 -0.48 -0.55 8.53 7.55 1ws8B1 ASN 28 HA -0.41 0.11 0.91 -0.75 4.76 4.62 1ws8B1 ASN 28 HB2 -1.07 0.08 0.04 -0.04 2.88 1.88 1ws8B1 ASN 28 HB3 -1.23 -0.07 -0.03 -0.04 2.79 1.42 1ws8B1 ASN 28 HD21 -1.21 -0.14 -0.07 -0.04 7.03 5.57 1ws8B1 ASN 28 HD22 -2.16 0.19 -0.10 -0.04 7.74 5.62 1ws8B1 LYS 29 H -0.49 0.16 0.13 -0.55 8.42 7.67 1ws8B1 LYS 29 HA -0.38 0.22 0.96 -0.75 4.32 4.37 1ws8B1 LYS 29 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.80 1ws8B1 LYS 29 HB3 -0.21 -0.01 -0.03 -0.04 1.79 1.50 1ws8B1 LYS 29 HG2 -0.13 0.09 -0.08 -0.04 1.46 1.29 1ws8B1 LYS 29 HG3 -0.15 -0.00 -0.22 -0.04 1.46 1.04 1ws8B1 LYS 29 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1ws8B1 LYS 29 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1ws8B1 LYS 29 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.90 1ws8B1 LYS 29 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 1ws8B1 PHE 30 H -0.21 0.32 0.20 -0.55 8.34 8.10 1ws8B1 PHE 30 HA -0.15 0.17 0.99 -0.75 4.62 4.88 1ws8B1 PHE 30 HB2 -0.17 0.15 0.05 -0.04 3.15 3.13 1ws8B1 PHE 30 HB3 -0.15 -0.02 -0.07 -0.04 3.06 2.78 1ws8B1 PHE 30 HD2 -0.33 0.09 -0.03 -0.04 7.28 6.97 1ws8B1 PHE 30 HE2 -0.32 0.10 -0.02 -0.04 7.38 7.10 1ws8B1 PHE 30 HZ -0.96 -0.03 -0.08 -0.04 7.32 6.20 1ws8B1 HIS 31 H 0.18 0.26 0.19 -0.55 8.41 8.50 1ws8B1 HIS 31 HA 0.07 0.04 0.93 -0.75 4.63 4.92 1ws8B1 HIS 31 HB2 0.04 0.06 0.00 -0.04 3.26 3.33 1ws8B1 HIS 31 HB3 0.04 0.03 0.07 -0.04 3.20 3.29 1ws8B1 HIS 31 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 1ws8B1 HIS 31 HE1 -0.04 0.03 -0.11 -0.04 7.75 7.58 1ws8B1 VAL 32 H 0.14 0.08 0.06 -0.55 8.24 7.97 1ws8B1 VAL 32 HA 0.07 0.19 0.36 -0.75 4.13 4.00 1ws8B1 VAL 32 HB 0.07 -0.01 0.05 -0.04 2.12 2.19 1ws8B1 VAL 32 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1ws8B1 VAL 32 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.79 1ws8B1 GLY 33 H 0.04 0.71 0.39 -0.55 8.43 9.03 1ws8B1 GLY 33 HA2 0.03 -0.05 0.36 -0.51 4.01 3.84 1ws8B1 GLY 33 HA3 0.04 0.15 0.80 -0.51 4.01 4.49 1ws8B1 ASP 34 H 0.09 0.47 -0.01 -0.55 8.40 8.40 1ws8B1 ASP 34 HA 0.05 -0.01 0.70 -0.75 4.63 4.62 1ws8B1 ASP 34 HB2 0.21 0.02 0.17 -0.04 2.71 3.07 1ws8B1 ASP 34 HB3 0.31 0.07 0.24 -0.04 2.70 3.28 1ws8B1 SER 35 H 0.07 0.53 0.38 -0.55 8.46 8.90 1ws8B1 SER 35 HA 0.00 0.20 0.83 -0.75 4.49 4.77 1ws8B1 SER 35 HB2 -0.02 -0.02 -0.26 -0.04 3.95 3.62 1ws8B1 SER 35 HB3 0.00 0.03 -0.28 -0.04 3.93 3.64 1ws8B1 LEU 36 H -0.06 0.67 0.29 -0.55 8.37 8.72 1ws8B1 LEU 36 HA 0.04 0.24 0.97 -0.75 4.35 4.85 1ws8B1 LEU 36 HB2 -0.20 -0.05 0.07 -0.04 1.64 1.42 1ws8B1 LEU 36 HB3 -0.45 -0.01 -0.02 -0.04 1.64 1.13 1ws8B1 LEU 36 HG -0.13 0.02 -0.15 -0.04 1.64 1.33 1ws8B1 LEU 36 HD13 -0.43 -0.01 -0.13 -0.04 0.93 0.32 1ws8B1 LEU 36 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1ws8B1 LEU 37 H -0.17 0.64 0.28 -0.55 8.37 8.58 1ws8B1 LEU 37 HA -0.07 0.41 0.95 -0.75 4.35 4.89 1ws8B1 LEU 37 HB2 -0.05 -0.01 -0.23 -0.04 1.64 1.31 1ws8B1 LEU 37 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.42 1ws8B1 LEU 37 HG -0.06 -0.04 -0.42 -0.04 1.64 1.09 1ws8B1 LEU 37 HD13 -0.03 0.03 -0.33 -0.04 0.93 0.56 1ws8B1 LEU 37 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.66 1ws8B1 PHE 38 H 0.09 0.59 0.09 -0.55 8.34 8.56 1ws8B1 PHE 38 HA -0.24 0.16 0.84 -0.75 4.62 4.62 1ws8B1 PHE 38 HB2 -0.19 -0.12 0.07 -0.04 3.15 2.86 1ws8B1 PHE 38 HB3 -0.31 0.04 -0.17 -0.04 3.06 2.57 1ws8B1 PHE 38 HD2 -1.22 0.07 -0.18 -0.04 7.28 5.91 1ws8B1 PHE 38 HE2 -1.46 0.02 -0.18 -0.04 7.38 5.72 1ws8B1 PHE 38 HZ -1.08 0.02 -0.16 -0.04 7.32 6.07 1ws8B1 ASN 39 H 0.05 0.26 0.09 -0.55 8.53 8.38 1ws8B1 ASN 39 HA -0.03 0.37 0.90 -0.75 4.76 5.24 1ws8B1 ASN 39 HB2 0.01 0.01 0.09 -0.04 2.88 2.94 1ws8B1 ASN 39 HB3 0.00 0.05 -0.03 -0.04 2.79 2.77 1ws8B1 ASN 39 HD21 -0.03 -0.03 -0.14 -0.04 7.03 6.80 1ws8B1 ASN 39 HD22 -0.03 0.07 -0.10 -0.04 7.74 7.64 1ws8B1 TYR 40 H -0.27 0.70 0.31 -0.55 8.29 8.48 1ws8B1 TYR 40 HA 0.12 0.13 0.53 -0.75 4.56 4.59 1ws8B1 TYR 40 HB2 0.24 0.01 0.03 -0.04 3.06 3.30 1ws8B1 TYR 40 HB3 0.31 0.16 -0.13 -0.04 2.98 3.28 1ws8B1 TYR 40 HD2 0.21 0.05 -0.82 -0.04 7.15 6.54 1ws8B1 TYR 40 HE2 0.05 0.10 -0.23 -0.04 6.85 6.72 1ws8B1 ASN 41 H 0.38 0.23 0.13 -0.55 8.53 8.73 1ws8B1 ASN 41 HA 0.05 0.12 0.63 -0.75 4.76 4.81 1ws8B1 ASN 41 HB2 0.23 0.08 0.15 -0.04 2.88 3.30 1ws8B1 ASN 41 HB3 0.39 -0.02 0.24 -0.04 2.79 3.37 1ws8B1 ASN 41 HD21 0.14 0.03 0.02 -0.04 7.03 7.18 1ws8B1 ASN 41 HD22 0.23 0.04 0.04 -0.04 7.74 8.02 1ws8B1 ASN 42 H -0.05 0.27 0.16 -0.55 8.53 8.36 1ws8B1 ASN 42 HA 0.46 0.17 0.35 -0.75 4.76 4.98 1ws8B1 ASN 42 HB2 0.16 0.11 0.05 -0.04 2.88 3.17 1ws8B1 ASN 42 HB3 -0.15 -0.11 -0.18 -0.04 2.79 2.31 1ws8B1 ASN 42 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 1ws8B1 ASN 42 HD22 -0.00 0.39 0.10 -0.04 7.74 8.18 1ws8B1 LYS 43 H -0.23 0.01 -0.40 -0.55 8.42 7.25 1ws8B1 LYS 43 HA -0.16 0.18 0.68 -0.75 4.32 4.27 1ws8B1 LYS 43 HB2 -0.36 -0.02 0.06 -0.04 1.87 1.50 1ws8B1 LYS 43 HB3 -1.23 -0.02 0.02 -0.04 1.79 0.51 1ws8B1 LYS 43 HG2 -0.37 0.02 -0.02 -0.04 1.46 1.05 1ws8B1 LYS 43 HG3 -0.18 0.02 0.09 -0.04 1.46 1.35 1ws8B1 LYS 43 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.46 1ws8B1 LYS 43 HD3 -0.33 -0.01 -0.02 -0.04 1.68 1.28 1ws8B1 LYS 43 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 1ws8B1 LYS 43 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1ws8B1 PHE 44 H -0.11 0.21 -0.10 -0.55 8.34 7.79 1ws8B1 PHE 44 HA -0.08 0.24 0.90 -0.75 4.62 4.92 1ws8B1 PHE 44 HB2 -0.13 0.02 0.06 -0.04 3.15 3.05 1ws8B1 PHE 44 HB3 -0.21 -0.00 0.13 -0.04 3.06 2.94 1ws8B1 PHE 44 HD2 0.01 0.07 -0.07 -0.04 7.28 7.24 1ws8B1 PHE 44 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1ws8B1 PHE 44 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1ws8B1 HIS 45 H 0.23 0.27 -0.01 -0.55 8.41 8.36 1ws8B1 HIS 45 HA 0.10 0.08 0.66 -0.75 4.63 4.72 1ws8B1 HIS 45 HB2 0.19 -0.02 -0.15 -0.04 3.26 3.25 1ws8B1 HIS 45 HB3 -0.04 -0.00 0.04 -0.04 3.20 3.16 1ws8B1 HIS 45 HD2 0.27 -0.08 0.00 -0.04 6.97 7.12 1ws8B1 HIS 45 HE1 -0.37 -0.04 -0.03 -0.04 7.75 7.27 1ws8B1 ASN 46 H 0.14 0.20 0.22 -0.55 8.53 8.54 1ws8B1 ASN 46 HA 0.02 0.13 0.53 -0.75 4.76 4.69 1ws8B1 ASN 46 HB2 0.08 0.12 0.18 -0.04 2.88 3.23 1ws8B1 ASN 46 HB3 0.09 0.15 -0.07 -0.04 2.79 2.92 1ws8B1 ASN 46 HD21 0.03 -0.04 -0.14 -0.04 7.03 6.84 1ws8B1 ASN 46 HD22 0.04 0.12 -0.13 -0.04 7.74 7.72 1ws8B1 VAL 47 H 0.03 0.65 0.31 -0.55 8.24 8.69 1ws8B1 VAL 47 HA -0.03 0.25 0.92 -0.75 4.13 4.51 1ws8B1 VAL 47 HB -0.28 -0.10 0.10 -0.04 2.12 1.80 1ws8B1 VAL 47 HG13 -1.08 0.01 -0.19 -0.04 0.97 -0.34 1ws8B1 VAL 47 HG23 -1.02 -0.00 -0.27 -0.04 0.95 -0.38 1ws8B1 LEU 48 H 0.13 0.70 0.34 -0.55 8.37 8.99 1ws8B1 LEU 48 HA 0.14 0.28 1.21 -0.75 4.35 5.23 1ws8B1 LEU 48 HB2 0.11 -0.02 0.03 -0.04 1.64 1.72 1ws8B1 LEU 48 HB3 0.08 0.05 0.01 -0.04 1.64 1.74 1ws8B1 LEU 48 HG 0.09 -0.16 -0.15 -0.04 1.64 1.39 1ws8B1 LEU 48 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1ws8B1 LEU 48 HD23 0.05 0.04 -0.08 -0.04 0.89 0.85 1ws8B1 GLN 49 H 0.16 0.56 0.35 -0.55 8.47 9.00 1ws8B1 GLN 49 HA -0.15 0.30 0.98 -0.75 4.36 4.75 1ws8B1 GLN 49 HB2 0.27 -0.01 0.06 -0.04 2.15 2.43 1ws8B1 GLN 49 HB3 0.13 -0.11 0.19 -0.04 2.02 2.20 1ws8B1 GLN 49 HG2 -0.05 -0.02 -0.15 -0.04 2.40 2.15 1ws8B1 GLN 49 HG3 -0.40 0.08 0.11 -0.04 2.39 2.13 1ws8B1 GLN 49 HE21 0.32 0.02 -0.03 -0.04 6.97 7.23 1ws8B1 GLN 49 HE22 0.16 -0.03 -0.00 -0.04 7.69 7.78 1ws8B1 VAL 50 H -0.05 0.66 0.31 -0.55 8.24 8.61 1ws8B1 VAL 50 HA 0.01 0.09 0.88 -0.75 4.13 4.35 1ws8B1 VAL 50 HB 0.03 -0.14 0.07 -0.04 2.12 2.04 1ws8B1 VAL 50 HG13 0.06 0.03 -0.39 -0.04 0.97 0.63 1ws8B1 VAL 50 HG23 0.15 0.05 -0.33 -0.04 0.95 0.79 1ws8B1 ASP 51 H -0.03 0.09 0.15 -0.55 8.40 8.07 1ws8B1 ASP 51 HA -0.07 0.28 0.82 -0.75 4.63 4.91 1ws8B1 ASP 51 HB2 -0.10 -0.03 0.20 -0.04 2.71 2.74 1ws8B1 ASP 51 HB3 -0.05 0.13 0.10 -0.04 2.70 2.85 1ws8B1 GLN 52 H -0.34 0.23 0.16 -0.55 8.47 7.97 1ws8B1 GLN 52 HA -1.27 0.12 0.34 -0.75 4.36 2.79 1ws8B1 GLN 52 HB2 -0.43 0.07 0.12 -0.04 2.15 1.87 1ws8B1 GLN 52 HB3 -0.21 -0.03 0.12 -0.04 2.02 1.86 1ws8B1 GLN 52 HG2 -0.12 0.00 -0.22 -0.04 2.40 2.03 1ws8B1 GLN 52 HG3 -0.21 0.02 0.01 -0.04 2.39 2.17 1ws8B1 GLN 52 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 1ws8B1 GLN 52 HE22 0.09 0.01 -0.02 -0.04 7.69 7.73 1ws8B1 GLU 53 H -0.14 0.08 -0.15 -0.55 8.60 7.84 1ws8B1 GLU 53 HA -0.05 0.13 0.40 -0.75 4.29 4.02 1ws8B1 GLU 53 HB2 -0.05 0.05 0.07 -0.04 2.09 2.13 1ws8B1 GLU 53 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.90 1ws8B1 GLU 53 HG2 -0.03 0.01 -0.38 -0.04 2.34 1.91 1ws8B1 GLU 53 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 1ws8B1 GLN 54 H -0.05 0.04 -0.19 -0.55 8.47 7.72 1ws8B1 GLN 54 HA -0.01 0.04 0.38 -0.75 4.36 4.02 1ws8B1 GLN 54 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1ws8B1 GLN 54 HB3 0.01 0.36 0.07 -0.04 2.02 2.42 1ws8B1 GLN 54 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1ws8B1 GLN 54 HG3 -0.02 -0.13 0.04 -0.04 2.39 2.24 1ws8B1 GLN 54 HE21 -0.00 0.47 -0.01 -0.04 6.97 7.39 1ws8B1 GLN 54 HE22 -0.00 -0.08 -0.05 -0.04 7.69 7.51 1ws8B1 PHE 55 H 0.04 0.44 -0.36 -0.55 8.34 7.90 1ws8B1 PHE 55 HA 0.02 0.04 0.27 -0.75 4.62 4.19 1ws8B1 PHE 55 HB2 -0.13 0.01 -0.12 -0.04 3.15 2.87 1ws8B1 PHE 55 HB3 -0.29 0.10 0.07 -0.04 3.06 2.91 1ws8B1 PHE 55 HD2 0.13 0.00 -0.20 -0.04 7.28 7.17 1ws8B1 PHE 55 HE2 0.22 -0.00 -0.12 -0.04 7.38 7.44 1ws8B1 PHE 55 HZ 0.22 -0.04 -0.24 -0.04 7.32 7.22 1ws8B1 LYS 56 H 0.07 0.48 -0.12 -0.55 8.42 8.29 1ws8B1 LYS 56 HA -0.07 0.06 0.38 -0.75 4.32 3.93 1ws8B1 LYS 56 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1ws8B1 LYS 56 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1ws8B1 LYS 56 HG2 0.15 -0.04 0.02 -0.04 1.46 1.55 1ws8B1 LYS 56 HG3 0.09 0.28 0.12 -0.04 1.46 1.91 1ws8B1 LYS 56 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1ws8B1 LYS 56 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 1ws8B1 LYS 56 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 1ws8B1 LYS 56 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1ws8B1 SER 57 H -0.03 0.29 -0.30 -0.55 8.46 7.88 1ws8B1 SER 57 HA -0.04 0.18 0.71 -0.75 4.49 4.59 1ws8B1 SER 57 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 1ws8B1 SER 57 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.86 1ws8B1 CYS 58 H -0.09 0.31 -0.55 -0.55 8.50 7.62 1ws8B1 CYS 58 HA -0.06 0.05 0.20 -0.75 4.58 4.01 1ws8B1 CYS 58 HB2 -0.04 0.13 -0.41 -0.04 2.97 2.60 1ws8B1 CYS 58 HB3 -0.03 -0.14 0.16 -0.04 2.97 2.92 1ws8B1 ASN 59 H -0.01 0.47 -0.12 -0.55 8.53 8.33 1ws8B1 ASN 59 HA -0.00 0.12 0.66 -0.75 4.76 4.78 1ws8B1 ASN 59 HB2 -0.01 0.09 -0.04 -0.04 2.88 2.87 1ws8B1 ASN 59 HB3 -0.00 -0.11 0.10 -0.04 2.79 2.73 1ws8B1 ASN 59 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1ws8B1 ASN 59 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.72 1ws8B1 SER 60 H 0.00 0.22 0.08 -0.55 8.46 8.22 1ws8B1 SER 60 HA 0.03 0.18 0.73 -0.75 4.49 4.67 1ws8B1 SER 60 HB2 0.03 -0.03 0.08 -0.04 3.95 3.98 1ws8B1 SER 60 HB3 0.03 0.03 -0.22 -0.04 3.93 3.74 1ws8B1 SER 61 H 0.00 0.04 -0.17 -0.55 8.46 7.78 1ws8B1 SER 61 HA 0.00 0.16 0.50 -0.75 4.49 4.40 1ws8B1 SER 61 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 1ws8B1 SER 61 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1ws8B1 SER 62 H 0.00 0.01 -0.26 -0.55 8.46 7.67 1ws8B1 SER 62 HA -0.00 0.30 0.87 -0.75 4.49 4.90 1ws8B1 SER 62 HB2 -0.00 -0.00 -0.15 -0.04 3.95 3.75 1ws8B1 SER 62 HB3 -0.00 -0.09 0.10 -0.04 3.93 3.89 1ws8B1 PRO 63 HA 0.02 0.03 0.51 -0.51 4.44 4.49 1ws8B1 PRO 63 HB2 0.02 0.04 -0.07 -0.04 2.28 2.23 1ws8B1 PRO 63 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.96 1ws8B1 PRO 63 HG2 -0.01 0.01 -0.12 -0.04 2.03 1.87 1ws8B1 PRO 63 HG3 0.01 0.04 -0.09 -0.04 2.03 1.95 1ws8B1 PRO 63 HD2 -0.00 0.19 -0.05 -0.04 3.68 3.78 1ws8B1 PRO 63 HD3 0.01 0.24 -0.42 -0.04 3.65 3.44 1ws8B1 ALA 64 H 0.02 0.57 0.37 -0.55 8.40 8.81 1ws8B1 ALA 64 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1ws8B1 ALA 64 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1ws8B1 ALA 65 H 0.02 0.24 0.11 -0.55 8.40 8.23 1ws8B1 ALA 65 HA -0.10 0.15 0.53 -0.75 4.34 4.16 1ws8B1 ALA 65 HB3 -0.11 0.02 -0.06 -0.04 1.41 1.22 1ws8B1 SER 66 H -0.23 0.26 0.14 -0.55 8.46 8.08 1ws8B1 SER 66 HA -0.01 0.21 1.06 -0.75 4.49 5.00 1ws8B1 SER 66 HB2 -0.02 0.04 -0.05 -0.04 3.95 3.87 1ws8B1 SER 66 HB3 -0.07 -0.00 0.11 -0.04 3.93 3.93 1ws8B1 TYR 67 H 0.17 0.84 0.39 -0.55 8.29 9.14 1ws8B1 TYR 67 HA 0.02 0.15 0.93 -0.75 4.56 4.90 1ws8B1 TYR 67 HB2 -0.10 -0.01 0.13 -0.04 3.06 3.04 1ws8B1 TYR 67 HB3 -0.01 -0.12 0.06 -0.04 2.98 2.87 1ws8B1 TYR 67 HD2 -0.03 0.09 -0.09 -0.04 7.15 7.09 1ws8B1 TYR 67 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 1ws8B1 THR 68 H 0.13 0.15 0.16 -0.55 8.28 8.18 1ws8B1 THR 68 HA 0.28 0.17 0.92 -0.75 4.39 5.00 1ws8B1 THR 68 HB 0.10 0.11 0.21 -0.04 4.32 4.69 1ws8B1 THR 68 HG23 0.07 -0.00 -0.29 -0.04 1.22 0.95 1ws8B1 SER 69 H 0.14 0.04 0.08 -0.55 8.46 8.17 1ws8B1 SER 69 HA 0.00 0.25 0.60 -0.75 4.49 4.59 1ws8B1 SER 69 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 1ws8B1 SER 69 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 1ws8B1 GLY 70 H -0.20 0.03 -0.18 -0.55 8.43 7.54 1ws8B1 GLY 70 HA2 -1.79 0.02 0.23 -0.51 4.01 1.96 1ws8B1 GLY 70 HA3 -0.43 0.19 0.68 -0.51 4.01 3.95 1ws8B1 ALA 71 H -0.14 -0.08 -0.54 -0.55 8.40 7.09 1ws8B1 ALA 71 HA -0.08 0.26 0.54 -0.75 4.34 4.31 1ws8B1 ALA 71 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.30 1ws8B1 ASP 72 H 0.06 0.29 0.05 -0.55 8.40 8.25 1ws8B1 ASP 72 HA 0.02 0.07 0.51 -0.75 4.63 4.48 1ws8B1 ASP 72 HB2 -0.06 -0.01 0.06 -0.04 2.71 2.66 1ws8B1 ASP 72 HB3 -0.14 0.10 -0.07 -0.04 2.70 2.55 1ws8B1 SER 73 H 0.00 0.18 0.20 -0.55 8.46 8.30 1ws8B1 SER 73 HA -0.04 0.30 0.87 -0.75 4.49 4.86 1ws8B1 SER 73 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1ws8B1 SER 73 HB3 -0.00 -0.03 0.19 -0.04 3.93 4.04 1ws8B1 ILE 74 H -0.08 0.76 0.24 -0.55 8.25 8.62 1ws8B1 ILE 74 HA -0.06 0.24 1.00 -0.75 4.18 4.61 1ws8B1 ILE 74 HB -0.22 -0.07 0.09 -0.04 1.89 1.64 1ws8B1 ILE 74 HG12 -0.67 0.05 -0.24 -0.04 1.49 0.59 1ws8B1 ILE 74 HG13 -0.33 -0.05 -0.48 -0.04 1.21 0.30 1ws8B1 ILE 74 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.71 1ws8B1 ILE 74 HD13 -0.95 -0.02 -0.16 -0.04 0.88 -0.29 1ws8B1 PRO 75 HA -0.02 0.16 0.60 -0.51 4.44 4.67 1ws8B1 PRO 75 HB2 0.01 0.00 -0.07 -0.04 2.28 2.18 1ws8B1 PRO 75 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1ws8B1 PRO 75 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 1ws8B1 PRO 75 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1ws8B1 PRO 75 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 1ws8B1 PRO 75 HD3 0.01 0.20 0.07 -0.04 3.65 3.89 1ws8B1 LEU 76 H -0.03 0.82 0.22 -0.55 8.37 8.84 1ws8B1 LEU 76 HA -0.24 0.14 0.81 -0.75 4.35 4.30 1ws8B1 LEU 76 HB2 -0.03 0.01 0.12 -0.04 1.64 1.71 1ws8B1 LEU 76 HB3 -0.21 -0.01 -0.06 -0.04 1.64 1.33 1ws8B1 LEU 76 HG -0.09 0.04 -0.26 -0.04 1.64 1.29 1ws8B1 LEU 76 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1ws8B1 LEU 76 HD23 -0.45 0.03 -0.20 -0.04 0.89 0.23 1ws8B1 LYS 77 H -0.01 0.25 -0.06 -0.55 8.42 8.05 1ws8B1 LYS 77 HA 0.03 0.10 0.95 -0.75 4.32 4.65 1ws8B1 LYS 77 HB2 0.04 0.02 0.18 -0.04 1.87 2.07 1ws8B1 LYS 77 HB3 0.03 0.00 -0.03 -0.04 1.79 1.74 1ws8B1 LYS 77 HG2 0.07 0.03 -0.15 -0.04 1.46 1.37 1ws8B1 LYS 77 HG3 0.05 0.01 -0.02 -0.04 1.46 1.46 1ws8B1 LYS 77 HD2 0.02 -0.02 -0.17 -0.04 1.69 1.48 1ws8B1 LYS 77 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 1ws8B1 LYS 77 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1ws8B1 LYS 77 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1ws8B1 ARG 78 H 0.09 0.18 -0.26 -0.55 8.46 7.92 1ws8B1 ARG 78 HA 0.11 0.17 0.68 -0.75 4.34 4.54 1ws8B1 ARG 78 HB2 0.34 -0.06 -0.04 -0.04 1.90 2.09 1ws8B1 ARG 78 HB3 0.14 0.11 0.01 -0.04 1.80 2.02 1ws8B1 ARG 78 HG2 0.08 0.07 0.02 -0.04 1.67 1.80 1ws8B1 ARG 78 HG3 0.11 -0.10 -0.69 -0.04 1.67 0.94 1ws8B1 ARG 78 HD2 0.08 -0.01 -0.06 -0.04 3.22 3.20 1ws8B1 ARG 78 HD3 0.16 -0.04 -0.08 -0.04 3.22 3.21 1ws8B1 PRO 79 HA 0.14 0.07 0.43 -0.51 4.44 4.56 1ws8B1 PRO 79 HB2 0.05 0.07 0.06 -0.04 2.28 2.42 1ws8B1 PRO 79 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 1ws8B1 PRO 79 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 1ws8B1 PRO 79 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 1ws8B1 PRO 79 HD2 0.08 0.11 0.22 -0.04 3.68 4.04 1ws8B1 PRO 79 HD3 0.07 0.11 0.10 -0.04 3.65 3.89 1ws8B1 GLY 80 H 0.08 0.48 0.35 -0.55 8.43 8.80 1ws8B1 GLY 80 HA2 -0.04 0.00 0.34 -0.51 4.01 3.80 1ws8B1 GLY 80 HA3 -0.12 0.20 0.93 -0.51 4.01 4.51 1ws8B1 THR 81 H -0.26 0.16 0.20 -0.55 8.28 7.83 1ws8B1 THR 81 HA -0.14 0.40 1.23 -0.75 4.39 5.13 1ws8B1 THR 81 HB -0.19 -0.07 0.11 -0.04 4.32 4.13 1ws8B1 THR 81 HG23 -0.64 -0.00 -0.18 -0.04 1.22 0.36 1ws8B1 PHE 82 H -0.08 0.77 0.40 -0.55 8.34 8.87 1ws8B1 PHE 82 HA -0.29 0.15 0.97 -0.75 4.62 4.69 1ws8B1 PHE 82 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 1ws8B1 PHE 82 HB3 -0.35 0.00 0.01 -0.04 3.06 2.68 1ws8B1 PHE 82 HD2 -0.08 0.05 -0.12 -0.04 7.28 7.09 1ws8B1 PHE 82 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.18 1ws8B1 PHE 82 HZ 0.01 0.05 -0.12 -0.04 7.32 7.21 1ws8B1 TYR 83 H -0.22 0.27 0.23 -0.55 8.29 8.02 1ws8B1 TYR 83 HA -0.30 0.27 1.15 -0.75 4.56 4.93 1ws8B1 TYR 83 HB2 -0.17 0.10 -0.09 -0.04 3.06 2.86 1ws8B1 TYR 83 HB3 -0.36 0.02 -0.11 -0.04 2.98 2.49 1ws8B1 TYR 83 HD2 -1.06 0.08 -0.07 -0.04 7.15 6.07 1ws8B1 TYR 83 HE2 -0.23 0.05 -0.07 -0.04 6.85 6.55 1ws8B1 PHE 84 H 0.34 0.60 0.35 -0.55 8.34 9.07 1ws8B1 PHE 84 HA 0.14 0.38 1.13 -0.75 4.62 5.51 1ws8B1 PHE 84 HB2 0.06 -0.03 0.02 -0.04 3.15 3.17 1ws8B1 PHE 84 HB3 -0.23 -0.02 -0.02 -0.04 3.06 2.75 1ws8B1 PHE 84 HD2 -0.06 0.06 -0.22 -0.04 7.28 7.02 1ws8B1 PHE 84 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.11 1ws8B1 PHE 84 HZ -0.09 0.04 -0.14 -0.04 7.32 7.09 1ws8B1 LEU 85 H 0.29 0.53 0.37 -0.55 8.37 9.02 1ws8B1 LEU 85 HA 0.52 0.18 0.80 -0.75 4.35 5.09 1ws8B1 LEU 85 HB2 0.14 0.09 0.09 -0.04 1.64 1.92 1ws8B1 LEU 85 HB3 0.26 0.03 -0.10 -0.04 1.64 1.79 1ws8B1 LEU 85 HG 0.20 -0.04 -0.21 -0.04 1.64 1.54 1ws8B1 LEU 85 HD13 0.10 -0.00 -0.54 -0.04 0.93 0.44 1ws8B1 LEU 85 HD23 0.08 0.01 -0.28 -0.04 0.89 0.67 1ws8B1 CYS 86 H 0.15 0.56 0.26 -0.55 8.50 8.91 1ws8B1 CYS 86 HA 0.25 0.21 0.79 -0.75 4.58 5.07 1ws8B1 CYS 86 HB2 -0.15 0.07 0.11 -0.04 2.97 2.95 1ws8B1 CYS 86 HB3 -0.03 0.02 0.13 -0.04 2.97 3.05 1ws8B1 GLY 87 H 0.08 0.13 0.01 -0.55 8.43 8.10 1ws8B1 GLY 87 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 1ws8B1 GLY 87 HA3 0.03 0.05 0.22 -0.51 4.01 3.81 1ws8B1 ILE 88 H -0.04 -0.03 -0.28 -0.55 8.25 7.35 1ws8B1 ILE 88 HA -0.13 0.13 0.40 -0.75 4.18 3.83 1ws8B1 ILE 88 HB -0.78 -0.08 0.05 -0.04 1.89 1.04 1ws8B1 ILE 88 HG12 -0.04 -0.25 -0.05 -0.04 1.49 1.11 1ws8B1 ILE 88 HG13 -0.13 0.30 -0.24 -0.04 1.21 1.10 1ws8B1 ILE 88 HG23 -0.44 0.06 -0.05 -0.04 0.93 0.45 1ws8B1 ILE 88 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.64 1ws8B1 PRO 89 HA -0.04 -0.03 0.43 -0.51 4.44 4.29 1ws8B1 PRO 89 HB2 -0.06 0.02 0.13 -0.04 2.28 2.32 1ws8B1 PRO 89 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 1ws8B1 PRO 89 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 1ws8B1 PRO 89 HG3 -0.04 0.06 0.13 -0.04 2.03 2.14 1ws8B1 PRO 89 HD2 -0.12 0.09 0.18 -0.04 3.68 3.79 1ws8B1 PRO 89 HD3 -0.08 0.17 0.26 -0.04 3.65 3.96 1ws8B1 GLY 90 H -0.01 0.14 0.17 -0.55 8.43 8.18 1ws8B1 GLY 90 HA2 0.02 -0.01 0.40 -0.51 4.01 3.90 1ws8B1 GLY 90 HA3 0.04 0.16 0.43 -0.51 4.01 4.13 1ws8B1 HIS 91 H 0.08 0.64 -0.41 -0.55 8.41 8.18 1ws8B1 HIS 91 HA -0.04 0.09 0.42 -0.75 4.63 4.35 1ws8B1 HIS 91 HB2 -0.03 0.11 0.05 -0.04 3.26 3.35 1ws8B1 HIS 91 HB3 -0.09 -0.06 0.00 -0.04 3.20 3.01 1ws8B1 HIS 91 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.77 1ws8B1 HIS 91 HE1 -0.40 0.18 0.09 -0.04 7.75 7.58 1ws8B1 CYS 92 H 0.04 0.22 -0.09 -0.55 8.50 8.13 1ws8B1 CYS 92 HA -0.03 0.12 0.40 -0.75 4.58 4.32 1ws8B1 CYS 92 HB2 0.02 0.19 0.10 -0.04 2.97 3.23 1ws8B1 CYS 92 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 1ws8B1 GLN 93 H 0.00 0.06 -0.32 -0.55 8.47 7.67 1ws8B1 GLN 93 HA -0.03 0.10 0.39 -0.75 4.36 4.07 1ws8B1 GLN 93 HB2 0.00 0.11 0.09 -0.04 2.15 2.32 1ws8B1 GLN 93 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1ws8B1 GLN 93 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 1ws8B1 GLN 93 HG3 -0.02 0.05 -0.03 -0.04 2.39 2.35 1ws8B1 GLN 93 HE21 -0.01 -0.07 0.07 -0.04 6.97 6.92 1ws8B1 GLN 93 HE22 -0.01 0.04 0.03 -0.04 7.69 7.71 1ws8B1 LEU 94 H -0.00 0.26 -0.39 -0.55 8.37 7.69 1ws8B1 LEU 94 HA -0.01 0.07 0.56 -0.75 4.35 4.22 1ws8B1 LEU 94 HB2 -0.05 0.08 0.14 -0.04 1.64 1.76 1ws8B1 LEU 94 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.68 1ws8B1 LEU 94 HG 0.01 0.15 0.04 -0.04 1.64 1.80 1ws8B1 LEU 94 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1ws8B1 LEU 94 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1ws8B1 GLY 95 H -0.02 0.34 -0.57 -0.55 8.43 7.64 1ws8B1 GLY 95 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 1ws8B1 GLY 95 HA3 0.06 0.14 0.90 -0.51 4.01 4.60 1ws8B1 GLN 96 H -0.09 0.46 0.11 -0.55 8.47 8.40 1ws8B1 GLN 96 HA -0.42 0.13 0.70 -0.75 4.36 4.02 1ws8B1 GLN 96 HB2 -0.39 0.09 0.02 -0.04 2.15 1.84 1ws8B1 GLN 96 HB3 -0.34 -0.10 0.02 -0.04 2.02 1.57 1ws8B1 GLN 96 HG2 -2.11 -0.10 -0.08 -0.04 2.40 0.07 1ws8B1 GLN 96 HG3 -1.77 0.06 -0.04 -0.04 2.39 0.60 1ws8B1 GLN 96 HE21 -1.43 0.02 -0.28 -0.04 6.97 5.24 1ws8B1 GLN 96 HE22 -2.39 -0.06 -0.36 -0.04 7.69 4.84 1ws8B1 LYS 97 H 0.08 0.65 0.21 -0.55 8.42 8.81 1ws8B1 LYS 97 HA 0.50 0.11 0.80 -0.75 4.32 4.98 1ws8B1 LYS 97 HB2 0.16 0.01 0.06 -0.04 1.87 2.05 1ws8B1 LYS 97 HB3 0.02 -0.01 -0.08 -0.04 1.79 1.68 1ws8B1 LYS 97 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.20 1ws8B1 LYS 97 HG3 0.16 -0.03 -0.07 -0.04 1.46 1.48 1ws8B1 LYS 97 HD2 -0.17 -0.03 -0.07 -0.04 1.69 1.38 1ws8B1 LYS 97 HD3 -1.01 -0.06 -0.14 -0.04 1.68 0.43 1ws8B1 LYS 97 HE2 -0.51 -0.03 -0.05 -0.04 2.99 2.36 1ws8B1 LYS 97 HE3 -0.21 0.08 -0.08 -0.04 2.99 2.74 1ws8B1 VAL 98 H 0.68 0.72 0.34 -0.55 8.24 9.43 1ws8B1 VAL 98 HA 0.49 0.08 0.73 -0.75 4.13 4.68 1ws8B1 VAL 98 HB 0.43 0.03 -0.25 -0.04 2.12 2.29 1ws8B1 VAL 98 HG13 0.26 -0.01 -0.12 -0.04 0.97 1.05 1ws8B1 VAL 98 HG23 0.43 0.02 -0.12 -0.04 0.95 1.25 1ws8B1 GLU 99 H 0.25 0.18 0.15 -0.55 8.60 8.63 1ws8B1 GLU 99 HA -0.36 0.22 0.95 -0.75 4.29 4.35 1ws8B1 GLU 99 HB2 -0.28 -0.02 0.01 -0.04 2.09 1.76 1ws8B1 GLU 99 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 1ws8B1 GLU 99 HG2 -0.22 0.01 -0.29 -0.04 2.34 1.80 1ws8B1 GLU 99 HG3 -0.74 0.02 -0.06 -0.04 2.34 1.50 1ws8B1 ILE 100 H -0.21 0.78 0.35 -0.55 8.25 8.62 1ws8B1 ILE 100 HA -0.23 0.20 0.99 -0.75 4.18 4.38 1ws8B1 ILE 100 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 1ws8B1 ILE 100 HG12 0.16 0.01 -0.33 -0.04 1.49 1.29 1ws8B1 ILE 100 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.90 1ws8B1 ILE 100 HG23 -0.94 0.01 -0.23 -0.04 0.93 -0.26 1ws8B1 ILE 100 HD13 -0.16 0.05 -0.23 -0.04 0.88 0.50 1ws8B1 LYS 101 H -0.10 0.26 0.14 -0.55 8.42 8.16 1ws8B1 LYS 101 HA -0.03 0.22 1.03 -0.75 4.32 4.79 1ws8B1 LYS 101 HB2 0.01 0.02 0.15 -0.04 1.87 2.02 1ws8B1 LYS 101 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.81 1ws8B1 LYS 101 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 1ws8B1 LYS 101 HG3 -0.06 -0.06 -0.19 -0.04 1.46 1.11 1ws8B1 LYS 101 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1ws8B1 LYS 101 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1ws8B1 LYS 101 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.86 1ws8B1 LYS 101 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1ws8B1 VAL 102 H 0.10 0.78 0.35 -0.55 8.24 8.93 1ws8B1 VAL 102 HA 0.07 0.20 0.76 -0.75 4.13 4.41 1ws8B1 VAL 102 HB 0.20 -0.08 0.13 -0.04 2.12 2.33 1ws8B1 VAL 102 HG13 0.08 -0.03 -0.45 -0.04 0.97 0.53 1ws8B1 VAL 102 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1ws8B1 ASP 103 H -0.07 0.93 0.38 -0.55 8.40 9.10 1ws8B1 ASP 103 HA 0.03 0.06 0.28 -0.75 4.63 4.25 1ws8B1 ASP 103 HB2 0.06 0.19 -0.00 -0.04 2.71 2.92 1ws8B1 ASP 103 HB3 0.06 0.01 0.15 -0.04 2.70 2.89