============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 8 0.900 43.365 -13.236 -30.183 -99.200 -91.000 TRP 31 1.040 10.171 2.121 -1.020 -99.200 -91.000 TRP6 31 1.020 9.840 2.575 1.252 -99.200 -91.000 TRP 43 1.040 5.395 -6.284 -3.768 -99.200 -91.000 TRP6 43 1.020 6.240 -4.104 -3.462 -99.200 -91.000 TYR 51 0.840 -0.986 -1.086 9.431 -99.200 -91.000 TYR 52 0.840 -5.431 -2.122 2.470 -99.200 -91.000 PHE 57 1.000 2.505 2.323 2.523 -99.200 -91.000 TRP 62 1.040 -2.503 3.447 -0.803 -99.200 -91.000 TRP6 62 1.020 -0.653 2.403 -1.833 -99.200 -91.000 TYR 70 0.840 0.845 6.592 -6.869 -99.200 -91.000 TRP 95 1.040 14.370 5.479 4.826 -99.200 -91.000 TRP6 95 1.020 13.866 4.175 2.934 -99.200 -91.000 TRP 98 1.040 7.961 1.142 5.895 -99.200 -91.000 TRP6 98 1.020 7.887 3.376 5.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA8 ASN 1 HA 0.00 -0.13 0.24 -0.75 4.76 4.12 1xsfA8 ASN 1 HB2 0.00 0.02 0.13 -0.04 2.88 2.99 1xsfA8 ASN 1 HB3 0.00 0.03 0.03 -0.04 2.79 2.80 1xsfA8 ASN 1 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1xsfA8 ASN 1 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1xsfA8 VAL 2 H 0.00 0.12 0.10 -0.55 8.24 7.90 1xsfA8 VAL 2 HA 0.00 0.21 0.70 -0.75 4.13 4.30 1xsfA8 VAL 2 HB 0.00 0.03 0.05 -0.04 2.12 2.15 1xsfA8 VAL 2 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 1xsfA8 VAL 2 HG23 0.00 -0.00 0.08 -0.04 0.95 0.98 1xsfA8 VAL 3 H 0.00 -0.02 -0.17 -0.55 8.24 7.50 1xsfA8 VAL 3 HA 0.00 0.01 0.46 -0.75 4.13 3.84 1xsfA8 VAL 3 HB 0.00 0.00 0.07 -0.04 2.12 2.15 1xsfA8 VAL 3 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1xsfA8 VAL 3 HG23 0.00 -0.02 0.05 -0.04 0.95 0.93 1xsfA8 VAL 4 H 0.00 0.10 0.26 -0.55 8.24 8.06 1xsfA8 VAL 4 HA 0.00 0.12 0.62 -0.75 4.13 4.12 1xsfA8 VAL 4 HB 0.00 0.08 0.08 -0.04 2.12 2.24 1xsfA8 VAL 4 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1xsfA8 VAL 4 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1xsfA8 THR 5 H 0.01 0.15 0.13 -0.55 8.28 8.02 1xsfA8 THR 5 HA 0.01 0.23 0.86 -0.75 4.39 4.73 1xsfA8 THR 5 HB 0.01 0.04 0.01 -0.04 4.32 4.33 1xsfA8 THR 5 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1xsfA8 PRO 6 HA 0.02 0.07 0.48 -0.51 4.44 4.51 1xsfA8 PRO 6 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 1xsfA8 PRO 6 HB3 0.02 0.06 0.02 -0.04 2.02 2.09 1xsfA8 PRO 6 HG2 0.02 -0.03 0.18 -0.04 2.03 2.16 1xsfA8 PRO 6 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1xsfA8 PRO 6 HD2 0.01 0.06 0.20 -0.04 3.68 3.92 1xsfA8 PRO 6 HD3 0.01 0.32 0.27 -0.04 3.65 4.21 1xsfA8 ALA 7 H 0.02 0.23 0.16 -0.55 8.40 8.27 1xsfA8 ALA 7 HA 0.04 0.05 0.73 -0.75 4.34 4.39 1xsfA8 ALA 7 HB3 0.01 0.05 0.18 -0.04 1.41 1.61 1xsfA8 HIS 8 H 0.12 0.49 0.07 -0.55 8.41 8.55 1xsfA8 HIS 8 HA -0.00 0.14 0.55 -0.75 4.63 4.57 1xsfA8 HIS 8 HB2 -0.00 0.03 0.03 -0.04 3.26 3.28 1xsfA8 HIS 8 HB3 -0.00 -0.00 0.02 -0.04 3.20 3.17 1xsfA8 HIS 8 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 1xsfA8 HIS 8 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1xsfA8 GLU 9 H 0.05 -0.01 -0.23 -0.55 8.60 7.86 1xsfA8 GLU 9 HA -0.00 0.13 0.71 -0.75 4.29 4.37 1xsfA8 GLU 9 HB2 0.02 -0.00 0.14 -0.04 2.09 2.21 1xsfA8 GLU 9 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.86 1xsfA8 GLU 9 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1xsfA8 GLU 9 HG3 0.06 0.01 -0.06 -0.04 2.34 2.31 1xsfA8 ALA 10 H -0.04 0.23 0.03 -0.55 8.40 8.07 1xsfA8 ALA 10 HA -0.02 0.19 0.85 -0.75 4.34 4.60 1xsfA8 ALA 10 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 1xsfA8 VAL 11 H -0.01 0.09 -0.28 -0.55 8.24 7.49 1xsfA8 VAL 11 HA -0.01 0.18 0.63 -0.75 4.13 4.18 1xsfA8 VAL 11 HB -0.00 -0.08 0.07 -0.04 2.12 2.06 1xsfA8 VAL 11 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1xsfA8 VAL 11 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 1xsfA8 VAL 12 H -0.01 0.00 -0.04 -0.55 8.24 7.65 1xsfA8 VAL 12 HA -0.00 -0.04 0.28 -0.75 4.13 3.61 1xsfA8 VAL 12 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1xsfA8 VAL 12 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.65 1xsfA8 VAL 12 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1xsfA8 ARG 13 H -0.00 0.06 -0.17 -0.55 8.46 7.79 1xsfA8 ARG 13 HA -0.00 0.13 0.72 -0.75 4.34 4.43 1xsfA8 ARG 13 HB2 -0.00 -0.06 -0.07 -0.04 1.90 1.73 1xsfA8 ARG 13 HB3 -0.00 -0.03 -0.06 -0.04 1.80 1.67 1xsfA8 ARG 13 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.68 1xsfA8 ARG 13 HG3 -0.00 0.36 -0.11 -0.04 1.67 1.87 1xsfA8 ARG 13 HD2 -0.00 -0.09 -0.03 -0.04 3.22 3.06 1xsfA8 ARG 13 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1xsfA8 VAL 14 H -0.00 0.25 0.09 -0.55 8.24 8.03 1xsfA8 VAL 14 HA -0.00 0.15 0.82 -0.75 4.13 4.35 1xsfA8 VAL 14 HB -0.00 0.06 -0.03 -0.04 2.12 2.11 1xsfA8 VAL 14 HG13 0.00 -0.01 0.09 -0.04 0.97 1.00 1xsfA8 VAL 14 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 1xsfA8 GLY 15 H 0.00 0.08 0.13 -0.55 8.43 8.09 1xsfA8 GLY 15 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 1xsfA8 GLY 15 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 1xsfA8 THR 16 H 0.00 0.03 0.09 -0.55 8.28 7.85 1xsfA8 THR 16 HA -0.00 0.18 0.23 -0.75 4.39 4.04 1xsfA8 THR 16 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 1xsfA8 THR 16 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 1xsfA8 LYS 17 H 0.00 -0.08 -0.19 -0.55 8.42 7.59 1xsfA8 LYS 17 HA -0.00 0.19 0.68 -0.75 4.32 4.43 1xsfA8 LYS 17 HB2 0.00 0.11 -0.02 -0.04 1.87 1.92 1xsfA8 LYS 17 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1xsfA8 LYS 17 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1xsfA8 LYS 17 HG3 0.00 -0.17 0.09 -0.04 1.46 1.34 1xsfA8 LYS 17 HD2 0.00 0.05 0.13 -0.04 1.69 1.83 1xsfA8 LYS 17 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1xsfA8 LYS 17 HE2 0.00 -0.20 0.06 -0.04 2.99 2.80 1xsfA8 LYS 17 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1xsfA8 PRO 18 HA -0.00 0.08 0.65 -0.51 4.44 4.66 1xsfA8 PRO 18 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1xsfA8 PRO 18 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1xsfA8 PRO 18 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1xsfA8 PRO 18 HG3 -0.00 0.11 0.05 -0.04 2.03 2.16 1xsfA8 PRO 18 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 1xsfA8 PRO 18 HD3 -0.00 0.54 0.53 -0.04 3.65 4.68 1xsfA8 GLY 19 H -0.00 0.09 0.18 -0.55 8.43 8.15 1xsfA8 GLY 19 HA2 -0.00 0.09 0.30 -0.51 4.01 3.89 1xsfA8 GLY 19 HA3 -0.00 0.18 0.64 -0.51 4.01 4.32 1xsfA8 THR 20 H -0.00 -0.00 0.08 -0.55 8.28 7.80 1xsfA8 THR 20 HA -0.00 0.14 0.50 -0.75 4.39 4.28 1xsfA8 THR 20 HB 0.00 -0.03 0.08 -0.04 4.32 4.32 1xsfA8 THR 20 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1xsfA8 GLU 21 H -0.00 0.07 -0.10 -0.55 8.60 8.03 1xsfA8 GLU 21 HA -0.01 0.17 0.72 -0.75 4.29 4.42 1xsfA8 GLU 21 HB2 -0.00 -0.03 -0.05 -0.04 2.09 1.97 1xsfA8 GLU 21 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.95 1xsfA8 GLU 21 HG2 0.00 0.10 -0.09 -0.04 2.34 2.31 1xsfA8 GLU 21 HG3 0.00 -0.12 -0.48 -0.04 2.34 1.70 1xsfA8 VAL 22 H -0.02 0.13 0.05 -0.55 8.24 7.85 1xsfA8 VAL 22 HA -0.02 0.13 0.45 -0.75 4.13 3.94 1xsfA8 VAL 22 HB -0.06 -0.07 0.11 -0.04 2.12 2.07 1xsfA8 VAL 22 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.82 1xsfA8 VAL 22 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1xsfA8 PRO 23 HA -0.01 0.07 0.28 -0.51 4.44 4.27 1xsfA8 PRO 23 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.30 1xsfA8 PRO 23 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1xsfA8 PRO 23 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1xsfA8 PRO 23 HG3 -0.01 0.05 0.14 -0.04 2.03 2.18 1xsfA8 PRO 23 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1xsfA8 PRO 23 HD3 -0.01 0.22 0.35 -0.04 3.65 4.16 1xsfA8 PRO 24 HA -0.03 -0.04 0.50 -0.51 4.44 4.36 1xsfA8 PRO 24 HB2 0.05 0.09 -0.17 -0.04 2.28 2.21 1xsfA8 PRO 24 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 1xsfA8 PRO 24 HG2 0.02 0.02 -0.05 -0.04 2.03 1.97 1xsfA8 PRO 24 HG3 0.02 0.06 -0.02 -0.04 2.03 2.05 1xsfA8 PRO 24 HD2 0.00 0.07 0.17 -0.04 3.68 3.87 1xsfA8 PRO 24 HD3 -0.00 0.22 0.10 -0.04 3.65 3.93 1xsfA8 VAL 25 H 0.03 0.02 0.13 -0.55 8.24 7.87 1xsfA8 VAL 25 HA 0.03 0.28 0.79 -0.75 4.13 4.48 1xsfA8 VAL 25 HB 0.08 -0.07 0.13 -0.04 2.12 2.22 1xsfA8 VAL 25 HG13 0.08 -0.03 -0.00 -0.04 0.97 0.98 1xsfA8 VAL 25 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 1xsfA8 ILE 26 H 0.06 0.21 0.13 -0.55 8.25 8.10 1xsfA8 ILE 26 HA 0.03 0.16 0.08 -0.75 4.18 3.71 1xsfA8 ILE 26 HB 0.05 -0.02 0.09 -0.04 1.89 1.97 1xsfA8 ILE 26 HG12 0.04 -0.07 0.14 -0.04 1.49 1.56 1xsfA8 ILE 26 HG13 0.03 0.06 0.05 -0.04 1.21 1.31 1xsfA8 ILE 26 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1xsfA8 ILE 26 HD13 0.02 0.03 0.01 -0.04 0.88 0.89 1xsfA8 ASP 27 H 0.13 0.06 -0.27 -0.55 8.40 7.77 1xsfA8 ASP 27 HA 0.01 0.31 0.93 -0.75 4.63 5.13 1xsfA8 ASP 27 HB2 0.25 -0.00 0.02 -0.04 2.71 2.94 1xsfA8 ASP 27 HB3 0.06 -0.01 0.11 -0.04 2.70 2.83 1xsfA8 GLY 28 H 0.17 0.46 -0.37 -0.55 8.43 8.14 1xsfA8 GLY 28 HA2 0.62 0.02 0.40 -0.51 4.01 4.53 1xsfA8 GLY 28 HA3 0.27 0.01 0.31 -0.51 4.01 4.09 1xsfA8 SER 29 H 0.04 0.15 -0.86 -0.55 8.46 7.25 1xsfA8 SER 29 HA 0.06 0.12 0.62 -0.75 4.49 4.54 1xsfA8 SER 29 HB2 -0.06 0.07 0.03 -0.04 3.95 3.95 1xsfA8 SER 29 HB3 -0.02 0.07 0.03 -0.04 3.93 3.97 1xsfA8 ILE 30 H -0.17 0.26 -0.11 -0.55 8.25 7.68 1xsfA8 ILE 30 HA -0.24 0.31 0.50 -0.75 4.18 3.99 1xsfA8 ILE 30 HB -0.82 -0.07 -0.08 -0.04 1.89 0.88 1xsfA8 ILE 30 HG12 -0.31 0.13 0.24 -0.04 1.49 1.51 1xsfA8 ILE 30 HG13 -0.32 -0.01 0.03 -0.04 1.21 0.86 1xsfA8 ILE 30 HG23 -0.86 0.06 -0.44 -0.04 0.93 -0.34 1xsfA8 ILE 30 HD13 -0.27 0.04 0.02 -0.04 0.88 0.62 1xsfA8 TRP 31 H -0.13 0.28 -0.16 -0.55 7.97 7.40 1xsfA8 TRP 31 HA -0.08 0.08 0.25 -0.75 4.62 4.12 1xsfA8 TRP 31 HB2 0.22 -0.04 0.08 -0.04 3.23 3.45 1xsfA8 TRP 31 HB3 0.21 -0.03 -0.05 -0.04 3.23 3.32 1xsfA8 TRP 31 HD1 0.05 -0.18 -0.46 -0.04 7.22 6.59 1xsfA8 TRP 31 HE1 -0.12 0.00 -0.15 -0.04 10.20 9.89 1xsfA8 TRP 31 HE3 -0.45 -0.03 -0.07 -0.04 7.59 7.00 1xsfA8 TRP 31 HZ2 -0.88 0.05 -0.18 -0.04 7.44 6.40 1xsfA8 TRP 31 HZ3 -2.99 0.00 -0.06 -0.04 7.13 4.04 1xsfA8 TRP 31 HH2 -2.20 -0.06 -0.01 -0.04 7.19 4.87 1xsfA8 ASP 32 H 0.30 0.34 -0.52 -0.55 8.40 7.97 1xsfA8 ASP 32 HA 0.60 -0.02 0.47 -0.75 4.63 4.93 1xsfA8 ASP 32 HB2 0.46 -0.07 0.11 -0.04 2.71 3.17 1xsfA8 ASP 32 HB3 0.22 0.14 0.19 -0.04 2.70 3.22 1xsfA8 ALA 33 H 0.07 0.41 -0.35 -0.55 8.40 7.98 1xsfA8 ALA 33 HA 0.04 0.08 0.52 -0.75 4.34 4.23 1xsfA8 ALA 33 HB3 -0.03 0.05 0.11 -0.04 1.41 1.49 1xsfA8 ILE 34 H 0.02 0.58 -0.21 -0.55 8.25 8.09 1xsfA8 ILE 34 HA 0.04 0.05 0.46 -0.75 4.18 3.97 1xsfA8 ILE 34 HB 0.11 0.06 0.10 -0.04 1.89 2.12 1xsfA8 ILE 34 HG12 0.02 -0.11 -0.39 -0.04 1.49 0.97 1xsfA8 ILE 34 HG13 -0.10 0.36 -0.01 -0.04 1.21 1.42 1xsfA8 ILE 34 HG23 0.18 -0.03 -0.16 -0.04 0.93 0.89 1xsfA8 ILE 34 HD13 -0.26 -0.04 -0.14 -0.04 0.88 0.41 1xsfA8 ALA 35 H -0.02 0.60 -0.22 -0.55 8.40 8.22 1xsfA8 ALA 35 HA -0.21 0.24 0.52 -0.75 4.34 4.13 1xsfA8 ALA 35 HB3 -0.66 -0.01 0.00 -0.04 1.41 0.70 1xsfA8 GLY 36 H 0.02 0.46 -0.52 -0.55 8.43 7.84 1xsfA8 GLY 36 HA2 0.02 -0.04 0.29 -0.51 4.01 3.78 1xsfA8 GLY 36 HA3 0.04 0.13 0.26 -0.51 4.01 3.93 1xsfA8 CYS 37 H 0.01 0.17 -0.92 -0.55 8.50 7.21 1xsfA8 CYS 37 HA 0.02 0.17 0.72 -0.75 4.58 4.74 1xsfA8 CYS 37 HB2 0.02 0.13 0.05 -0.04 2.97 3.13 1xsfA8 CYS 37 HB3 0.05 0.03 0.28 -0.04 2.97 3.29 1xsfA8 GLU 38 H 0.04 0.62 0.21 -0.55 8.60 8.93 1xsfA8 GLU 38 HA 0.04 0.15 0.51 -0.75 4.29 4.24 1xsfA8 GLU 38 HB2 0.11 0.06 0.07 -0.04 2.09 2.30 1xsfA8 GLU 38 HB3 0.08 0.01 -0.01 -0.04 1.99 2.03 1xsfA8 GLU 38 HG2 0.08 0.03 0.01 -0.04 2.34 2.42 1xsfA8 GLU 38 HG3 0.10 -0.08 -0.04 -0.04 2.34 2.28 1xsfA8 ALA 39 H -0.02 0.23 0.04 -0.55 8.40 8.11 1xsfA8 ALA 39 HA -0.02 0.13 0.66 -0.75 4.34 4.35 1xsfA8 ALA 39 HB3 -0.12 0.04 0.23 -0.04 1.41 1.52 1xsfA8 GLY 40 H -0.01 0.13 -0.43 -0.55 8.43 7.58 1xsfA8 GLY 40 HA2 0.01 0.15 0.19 -0.51 4.01 3.85 1xsfA8 GLY 40 HA3 0.01 0.10 0.56 -0.51 4.01 4.17 1xsfA8 GLY 41 H -0.03 0.44 -0.15 -0.55 8.43 8.14 1xsfA8 GLY 41 HA2 0.02 -0.08 -0.11 -0.51 4.01 3.33 1xsfA8 GLY 41 HA3 0.08 0.13 0.40 -0.51 4.01 4.11 1xsfA8 ASN 42 H -0.12 0.18 -0.08 -0.55 8.53 7.97 1xsfA8 ASN 42 HA 0.24 0.13 0.66 -0.75 4.76 5.04 1xsfA8 ASN 42 HB2 0.06 0.25 -0.26 -0.04 2.88 2.90 1xsfA8 ASN 42 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1xsfA8 ASN 42 HD21 0.04 0.07 -0.09 -0.04 7.03 7.01 1xsfA8 ASN 42 HD22 0.05 0.08 -0.24 -0.04 7.74 7.59 1xsfA8 TRP 43 H 0.49 0.30 0.13 -0.55 7.97 8.34 1xsfA8 TRP 43 HA 0.05 0.08 0.59 -0.75 4.62 4.58 1xsfA8 TRP 43 HB2 0.03 0.08 0.01 -0.04 3.23 3.31 1xsfA8 TRP 43 HB3 0.04 0.13 -0.02 -0.04 3.23 3.34 1xsfA8 TRP 43 HD1 0.05 0.04 -0.10 -0.04 7.22 7.16 1xsfA8 TRP 43 HE1 0.07 0.12 -0.12 -0.04 10.20 10.23 1xsfA8 TRP 43 HE3 0.09 0.12 -0.10 -0.04 7.59 7.66 1xsfA8 TRP 43 HZ2 0.12 0.04 -0.07 -0.04 7.44 7.48 1xsfA8 TRP 43 HZ3 0.11 0.01 0.01 -0.04 7.13 7.22 1xsfA8 TRP 43 HH2 0.20 -0.04 -0.23 -0.04 7.19 7.08 1xsfA8 ALA 44 H 0.17 0.01 -0.12 -0.55 8.40 7.91 1xsfA8 ALA 44 HA 0.08 0.31 0.90 -0.75 4.34 4.88 1xsfA8 ALA 44 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 1xsfA8 ILE 45 H 0.05 -0.02 -0.32 -0.55 8.25 7.41 1xsfA8 ILE 45 HA 0.02 0.15 0.46 -0.75 4.18 4.05 1xsfA8 ILE 45 HB 0.01 0.02 0.04 -0.04 1.89 1.93 1xsfA8 ILE 45 HG12 -0.02 -0.14 -0.10 -0.04 1.49 1.19 1xsfA8 ILE 45 HG13 -0.00 0.03 0.02 -0.04 1.21 1.22 1xsfA8 ILE 45 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1xsfA8 ILE 45 HD13 -0.01 0.05 0.01 -0.04 0.88 0.88 1xsfA8 ASN 46 H -0.01 0.24 0.01 -0.55 8.53 8.22 1xsfA8 ASN 46 HA -0.08 0.04 0.70 -0.75 4.76 4.67 1xsfA8 ASN 46 HB2 0.01 0.10 -0.25 -0.04 2.88 2.70 1xsfA8 ASN 46 HB3 -0.01 0.07 0.14 -0.04 2.79 2.95 1xsfA8 ASN 46 HD21 0.09 -0.02 0.02 -0.04 7.03 7.08 1xsfA8 ASN 46 HD22 -0.12 -0.02 -0.05 -0.04 7.74 7.51 1xsfA8 THR 47 H -0.08 0.19 0.01 -0.55 8.28 7.85 1xsfA8 THR 47 HA -0.05 0.17 0.53 -0.75 4.39 4.28 1xsfA8 THR 47 HB -0.08 0.04 -0.02 -0.04 4.32 4.21 1xsfA8 THR 47 HG23 -0.04 0.03 0.02 -0.04 1.22 1.18 1xsfA8 GLY 48 H -0.16 0.00 -0.19 -0.55 8.43 7.54 1xsfA8 GLY 48 HA2 -0.15 -0.00 0.22 -0.51 4.01 3.56 1xsfA8 GLY 48 HA3 -0.09 0.26 0.52 -0.51 4.01 4.19 1xsfA8 ASN 49 H -0.19 0.03 -0.04 -0.55 8.53 7.78 1xsfA8 ASN 49 HA -0.14 0.28 0.59 -0.75 4.76 4.73 1xsfA8 ASN 49 HB2 -0.28 0.05 0.14 -0.04 2.88 2.75 1xsfA8 ASN 49 HB3 -0.17 0.08 -0.06 -0.04 2.79 2.61 1xsfA8 ASN 49 HD21 -0.84 0.03 -0.08 -0.04 7.03 6.10 1xsfA8 ASN 49 HD22 -0.37 0.06 -0.14 -0.04 7.74 7.26 1xsfA8 GLY 50 H -0.23 0.09 -0.45 -0.55 8.43 7.29 1xsfA8 GLY 50 HA2 -0.09 0.04 0.27 -0.51 4.01 3.72 1xsfA8 GLY 50 HA3 0.05 0.19 0.55 -0.51 4.01 4.29 1xsfA8 TYR 51 H -0.10 0.08 -0.64 -0.55 8.29 7.08 1xsfA8 TYR 51 HA -0.06 0.13 0.57 -0.75 4.56 4.45 1xsfA8 TYR 51 HB2 -0.07 0.03 -0.28 -0.04 3.06 2.71 1xsfA8 TYR 51 HB3 0.02 -0.00 -0.70 -0.04 2.98 2.25 1xsfA8 TYR 51 HD2 -0.01 0.01 -0.59 -0.04 7.15 6.52 1xsfA8 TYR 51 HE2 -0.01 0.04 0.00 -0.04 6.85 6.84 1xsfA8 TYR 52 H 0.09 0.45 0.06 -0.55 8.29 8.35 1xsfA8 TYR 52 HA -0.09 0.20 0.82 -0.75 4.56 4.73 1xsfA8 TYR 52 HB2 -0.45 -0.01 0.08 -0.04 3.06 2.65 1xsfA8 TYR 52 HB3 -0.26 -0.06 0.11 -0.04 2.98 2.73 1xsfA8 TYR 52 HD2 -0.21 0.09 -0.06 -0.04 7.15 6.93 1xsfA8 TYR 52 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.72 1xsfA8 GLY 53 H 0.05 0.16 0.10 -0.55 8.43 8.19 1xsfA8 GLY 53 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 1xsfA8 GLY 53 HA3 0.02 -0.02 0.02 -0.51 4.01 3.52 1xsfA8 GLY 54 H -0.18 0.70 0.46 -0.55 8.43 8.87 1xsfA8 GLY 54 HA2 -1.38 -0.02 0.22 -0.51 4.01 2.31 1xsfA8 GLY 54 HA3 -0.27 0.12 0.68 -0.51 4.01 4.03 1xsfA8 VAL 55 H -0.03 0.24 0.16 -0.55 8.24 8.06 1xsfA8 VAL 55 HA -0.01 0.13 0.35 -0.75 4.13 3.84 1xsfA8 VAL 55 HB 0.65 -0.02 -0.04 -0.04 2.12 2.67 1xsfA8 VAL 55 HG13 0.12 0.01 0.02 -0.04 0.97 1.08 1xsfA8 VAL 55 HG23 0.07 0.03 -0.06 -0.04 0.95 0.94 1xsfA8 GLN 56 H 0.08 0.11 -0.75 -0.55 8.47 7.36 1xsfA8 GLN 56 HA 0.12 0.55 0.19 -0.75 4.36 4.46 1xsfA8 GLN 56 HB2 0.06 0.02 -0.32 -0.04 2.15 1.87 1xsfA8 GLN 56 HB3 0.20 0.08 -0.27 -0.04 2.02 1.99 1xsfA8 GLN 56 HG2 0.17 -0.08 -0.13 -0.04 2.40 2.32 1xsfA8 GLN 56 HG3 0.05 0.02 -0.19 -0.04 2.39 2.23 1xsfA8 GLN 56 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1xsfA8 GLN 56 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1xsfA8 PHE 57 H 0.27 0.07 -0.12 -0.55 8.34 8.00 1xsfA8 PHE 57 HA -0.15 0.33 1.02 -0.75 4.62 5.07 1xsfA8 PHE 57 HB2 -0.19 -0.14 0.10 -0.04 3.15 2.88 1xsfA8 PHE 57 HB3 -0.01 0.17 -0.11 -0.04 3.06 3.07 1xsfA8 PHE 57 HD2 0.14 -0.06 -0.30 -0.04 7.28 7.02 1xsfA8 PHE 57 HE2 0.16 0.02 -0.16 -0.04 7.38 7.37 1xsfA8 PHE 57 HZ 0.12 -0.03 -0.08 -0.04 7.32 7.30 1xsfA8 ASP 58 H -0.33 0.15 0.14 -0.55 8.40 7.82 1xsfA8 ASP 58 HA -0.11 0.23 0.28 -0.75 4.63 4.28 1xsfA8 ASP 58 HB2 -0.59 0.16 0.02 -0.04 2.71 2.26 1xsfA8 ASP 58 HB3 -0.67 0.05 0.17 -0.04 2.70 2.20 1xsfA8 GLN 59 H 0.18 0.67 0.36 -0.55 8.47 9.13 1xsfA8 GLN 59 HA 0.02 0.06 0.47 -0.75 4.36 4.16 1xsfA8 GLN 59 HB2 0.38 0.11 0.22 -0.04 2.15 2.83 1xsfA8 GLN 59 HB3 0.13 -0.05 0.20 -0.04 2.02 2.26 1xsfA8 GLN 59 HG2 0.10 0.04 0.04 -0.04 2.40 2.53 1xsfA8 GLN 59 HG3 0.07 -0.03 -0.11 -0.04 2.39 2.28 1xsfA8 GLN 59 HE21 0.05 -0.19 0.18 -0.04 6.97 6.97 1xsfA8 GLN 59 HE22 -0.28 0.57 0.26 -0.04 7.69 8.21 1xsfA8 GLY 60 H 0.06 0.11 -0.12 -0.55 8.43 7.93 1xsfA8 GLY 60 HA2 0.06 0.15 0.38 -0.51 4.01 4.09 1xsfA8 GLY 60 HA3 0.04 0.11 0.29 -0.51 4.01 3.94 1xsfA8 THR 61 H 0.03 0.06 -0.15 -0.55 8.28 7.66 1xsfA8 THR 61 HA 0.04 0.12 0.38 -0.75 4.39 4.18 1xsfA8 THR 61 HB 0.19 0.01 0.06 -0.04 4.32 4.53 1xsfA8 THR 61 HG23 0.04 0.03 -0.07 -0.04 1.22 1.17 1xsfA8 TRP 62 H 0.22 0.55 -0.28 -0.55 7.97 7.90 1xsfA8 TRP 62 HA 0.08 0.04 0.36 -0.75 4.62 4.34 1xsfA8 TRP 62 HB2 -0.52 0.03 -0.02 -0.04 3.23 2.67 1xsfA8 TRP 62 HB3 -0.18 0.18 0.14 -0.04 3.23 3.33 1xsfA8 TRP 62 HD1 -0.12 0.11 -0.30 -0.04 7.22 6.87 1xsfA8 TRP 62 HE1 -0.06 0.51 -0.50 -0.04 10.20 10.10 1xsfA8 TRP 62 HE3 -1.14 0.01 -0.06 -0.04 7.59 6.36 1xsfA8 TRP 62 HZ2 0.02 0.17 -0.19 -0.04 7.44 7.40 1xsfA8 TRP 62 HZ3 -0.02 -0.05 0.05 -0.04 7.13 7.07 1xsfA8 TRP 62 HH2 -0.03 -0.04 -0.20 -0.04 7.19 6.88 1xsfA8 GLU 63 H 0.21 0.56 -0.14 -0.55 8.60 8.68 1xsfA8 GLU 63 HA 0.06 -0.14 0.41 -0.75 4.29 3.86 1xsfA8 GLU 63 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1xsfA8 GLU 63 HB3 0.12 0.32 0.26 -0.04 1.99 2.65 1xsfA8 GLU 63 HG2 0.05 -0.07 0.03 -0.04 2.34 2.31 1xsfA8 GLU 63 HG3 0.04 0.14 -0.24 -0.04 2.34 2.24 1xsfA8 ALA 64 H 0.04 0.58 -0.18 -0.55 8.40 8.29 1xsfA8 ALA 64 HA -0.00 0.04 0.34 -0.75 4.34 3.97 1xsfA8 ALA 64 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1xsfA8 ASN 65 H -0.02 0.42 -0.18 -0.55 8.53 8.20 1xsfA8 ASN 65 HA -0.04 0.14 0.69 -0.75 4.76 4.79 1xsfA8 ASN 65 HB2 -0.07 0.02 0.09 -0.04 2.88 2.87 1xsfA8 ASN 65 HB3 -0.07 -0.03 0.18 -0.04 2.79 2.82 1xsfA8 ASN 65 HD21 -0.03 -0.03 -0.11 -0.04 7.03 6.82 1xsfA8 ASN 65 HD22 -0.03 0.09 -0.12 -0.04 7.74 7.64 1xsfA8 GLY 66 H -0.10 0.11 -0.71 -0.55 8.43 7.18 1xsfA8 GLY 66 HA2 -0.09 0.07 0.31 -0.51 4.01 3.79 1xsfA8 GLY 66 HA3 -0.09 0.12 0.36 -0.51 4.01 3.90 1xsfA8 GLY 67 H -0.46 0.65 0.16 -0.55 8.43 8.23 1xsfA8 GLY 67 HA2 -0.29 0.12 0.50 -0.51 4.01 3.84 1xsfA8 GLY 67 HA3 -2.29 0.02 0.21 -0.51 4.01 1.44 1xsfA8 LEU 68 H -0.09 0.13 -0.32 -0.55 8.37 7.55 1xsfA8 LEU 68 HA 0.32 0.07 -0.46 -0.75 4.35 3.52 1xsfA8 LEU 68 HB2 0.02 0.07 -0.09 -0.04 1.64 1.59 1xsfA8 LEU 68 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 1xsfA8 LEU 68 HG 0.06 -0.09 0.07 -0.04 1.64 1.62 1xsfA8 LEU 68 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1xsfA8 LEU 68 HD23 0.28 -0.00 0.01 -0.04 0.89 1.14 1xsfA8 ARG 69 H -0.12 0.17 -0.60 -0.55 8.46 7.36 1xsfA8 ARG 69 HA -0.10 0.11 0.45 -0.75 4.34 4.05 1xsfA8 ARG 69 HB2 -0.30 0.01 -0.01 -0.04 1.90 1.56 1xsfA8 ARG 69 HB3 -0.20 -0.01 0.02 -0.04 1.80 1.56 1xsfA8 ARG 69 HG2 -0.45 0.29 0.02 -0.04 1.67 1.49 1xsfA8 ARG 69 HG3 -1.36 -0.03 -0.15 -0.04 1.67 0.09 1xsfA8 ARG 69 HD2 -0.28 -0.02 0.02 -0.04 3.22 2.89 1xsfA8 ARG 69 HD3 -0.58 0.05 0.02 -0.04 3.22 2.68 1xsfA8 TYR 70 H -0.05 0.28 -0.32 -0.55 8.29 7.65 1xsfA8 TYR 70 HA 0.03 0.08 0.57 -0.75 4.56 4.48 1xsfA8 TYR 70 HB2 0.12 0.18 0.10 -0.04 3.06 3.42 1xsfA8 TYR 70 HB3 0.09 -0.18 0.10 -0.04 2.98 2.94 1xsfA8 TYR 70 HD2 -0.19 -0.04 0.12 -0.04 7.15 7.00 1xsfA8 TYR 70 HE2 -0.16 0.08 -0.05 -0.04 6.85 6.69 1xsfA8 ALA 71 H 0.31 0.35 -0.27 -0.55 8.40 8.23 1xsfA8 ALA 71 HA 0.12 0.16 0.23 -0.75 4.34 4.10 1xsfA8 ALA 71 HB3 0.15 0.05 -0.03 -0.04 1.41 1.54 1xsfA8 PRO 72 HA 0.22 -0.07 0.33 -0.51 4.44 4.41 1xsfA8 PRO 72 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1xsfA8 PRO 72 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1xsfA8 PRO 72 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1xsfA8 PRO 72 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1xsfA8 PRO 72 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 1xsfA8 PRO 72 HD3 0.07 0.38 0.16 -0.04 3.65 4.22 1xsfA8 ARG 73 H -0.09 0.13 -1.07 -0.55 8.46 6.88 1xsfA8 ARG 73 HA -1.19 0.10 0.43 -0.75 4.34 2.94 1xsfA8 ARG 73 HB2 -1.14 -0.08 0.02 -0.04 1.90 0.65 1xsfA8 ARG 73 HB3 -0.58 0.16 -0.15 -0.04 1.80 1.19 1xsfA8 ARG 73 HG2 -0.20 0.00 -0.11 -0.04 1.67 1.32 1xsfA8 ARG 73 HG3 -0.27 -0.18 -0.24 -0.04 1.67 0.93 1xsfA8 ARG 73 HD2 -0.13 0.04 -0.13 -0.04 3.22 2.96 1xsfA8 ARG 73 HD3 -0.07 0.07 -0.12 -0.04 3.22 3.06 1xsfA8 ALA 74 H -1.63 0.18 0.06 -0.55 8.40 6.47 1xsfA8 ALA 74 HA -1.53 0.07 0.31 -0.75 4.34 2.43 1xsfA8 ALA 74 HB3 -0.88 0.00 0.05 -0.04 1.41 0.54 1xsfA8 ASP 75 H -0.34 -0.03 -0.33 -0.55 8.40 7.15 1xsfA8 ASP 75 HA 0.02 0.60 0.65 -0.75 4.63 5.14 1xsfA8 ASP 75 HB2 0.04 0.05 0.11 -0.04 2.71 2.86 1xsfA8 ASP 75 HB3 0.04 -0.25 0.03 -0.04 2.70 2.48 1xsfA8 LEU 76 H -0.18 0.16 -0.54 -0.55 8.37 7.26 1xsfA8 LEU 76 HA -0.00 0.18 0.84 -0.75 4.35 4.62 1xsfA8 LEU 76 HB2 -0.06 -0.06 -0.02 -0.04 1.64 1.46 1xsfA8 LEU 76 HB3 -0.05 0.03 0.04 -0.04 1.64 1.61 1xsfA8 LEU 76 HG 0.03 0.06 -0.08 -0.04 1.64 1.60 1xsfA8 LEU 76 HD13 0.01 0.00 0.07 -0.04 0.93 0.97 1xsfA8 LEU 76 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1xsfA8 ALA 77 H -0.04 0.08 -0.06 -0.55 8.40 7.83 1xsfA8 ALA 77 HA 0.14 0.17 0.55 -0.75 4.34 4.44 1xsfA8 ALA 77 HB3 0.37 -0.04 -0.02 -0.04 1.41 1.68 1xsfA8 THR 78 H 0.11 0.05 0.15 -0.55 8.28 8.04 1xsfA8 THR 78 HA -0.01 0.32 0.71 -0.75 4.39 4.67 1xsfA8 THR 78 HB -0.11 -0.10 0.17 -0.04 4.32 4.24 1xsfA8 THR 78 HG23 -0.00 0.07 -0.04 -0.04 1.22 1.20 1xsfA8 ARG 79 H -0.41 0.25 0.14 -0.55 8.46 7.90 1xsfA8 ARG 79 HA -1.33 0.09 0.36 -0.75 4.34 2.71 1xsfA8 ARG 79 HB2 -0.52 -0.00 0.17 -0.04 1.90 1.50 1xsfA8 ARG 79 HB3 -0.89 0.03 0.04 -0.04 1.80 0.93 1xsfA8 ARG 79 HG2 -3.66 -0.01 0.04 -0.04 1.67 -2.01 1xsfA8 ARG 79 HG3 -1.04 0.01 0.11 -0.04 1.67 0.70 1xsfA8 ARG 79 HD2 -0.56 0.05 0.00 -0.04 3.22 2.67 1xsfA8 ARG 79 HD3 -0.42 0.07 0.02 -0.04 3.22 2.85 1xsfA8 GLU 80 H -0.18 0.18 -0.07 -0.55 8.60 7.99 1xsfA8 GLU 80 HA -0.03 -0.00 0.32 -0.75 4.29 3.83 1xsfA8 GLU 80 HB2 -0.02 0.08 0.01 -0.04 2.09 2.11 1xsfA8 GLU 80 HB3 -0.04 0.08 0.09 -0.04 1.99 2.07 1xsfA8 GLU 80 HG2 -0.04 -0.19 -0.01 -0.04 2.34 2.06 1xsfA8 GLU 80 HG3 -0.01 0.13 -0.02 -0.04 2.34 2.40 1xsfA8 GLU 81 H -0.01 0.07 -0.46 -0.55 8.60 7.65 1xsfA8 GLU 81 HA -0.35 0.13 0.56 -0.75 4.29 3.88 1xsfA8 GLU 81 HB2 0.21 0.11 0.11 -0.04 2.09 2.48 1xsfA8 GLU 81 HB3 0.10 0.06 0.05 -0.04 1.99 2.15 1xsfA8 GLU 81 HG2 0.07 -0.15 0.10 -0.04 2.34 2.33 1xsfA8 GLU 81 HG3 0.19 0.17 0.12 -0.04 2.34 2.79 1xsfA8 GLN 82 H 0.22 0.69 -0.01 -0.55 8.47 8.82 1xsfA8 GLN 82 HA 0.58 0.02 0.40 -0.75 4.36 4.60 1xsfA8 GLN 82 HB2 0.79 0.08 0.12 -0.04 2.15 3.10 1xsfA8 GLN 82 HB3 0.58 -0.13 0.07 -0.04 2.02 2.51 1xsfA8 GLN 82 HG2 0.46 -0.09 0.05 -0.04 2.40 2.79 1xsfA8 GLN 82 HG3 0.48 0.29 -0.10 -0.04 2.39 3.03 1xsfA8 GLN 82 HE21 0.42 0.27 -0.12 -0.04 6.97 7.51 1xsfA8 GLN 82 HE22 0.32 -0.09 -0.41 -0.04 7.69 7.47 1xsfA8 ILE 83 H 0.09 0.67 -0.20 -0.55 8.25 8.26 1xsfA8 ILE 83 HA -0.61 0.00 0.40 -0.75 4.18 3.22 1xsfA8 ILE 83 HB 0.01 0.14 0.15 -0.04 1.89 2.15 1xsfA8 ILE 83 HG12 0.56 -0.11 -0.01 -0.04 1.49 1.89 1xsfA8 ILE 83 HG13 0.33 0.15 0.01 -0.04 1.21 1.66 1xsfA8 ILE 83 HG23 0.23 -0.03 -0.20 -0.04 0.93 0.89 1xsfA8 ILE 83 HD13 0.11 -0.03 -0.16 -0.04 0.88 0.76 1xsfA8 ALA 84 H -0.23 0.45 -0.24 -0.55 8.40 7.83 1xsfA8 ALA 84 HA -0.15 -0.01 0.31 -0.75 4.34 3.74 1xsfA8 ALA 84 HB3 -0.44 0.05 0.15 -0.04 1.41 1.14 1xsfA8 VAL 85 H -0.50 0.55 -0.16 -0.55 8.24 7.58 1xsfA8 VAL 85 HA -0.29 0.16 0.45 -0.75 4.13 3.70 1xsfA8 VAL 85 HB -0.25 0.00 0.11 -0.04 2.12 1.94 1xsfA8 VAL 85 HG13 -0.42 -0.02 -0.10 -0.04 0.97 0.38 1xsfA8 VAL 85 HG23 -1.44 0.11 -0.01 -0.04 0.95 -0.43 1xsfA8 ALA 86 H -0.28 0.74 -0.02 -0.55 8.40 8.29 1xsfA8 ALA 86 HA -0.51 -0.04 0.48 -0.75 4.34 3.51 1xsfA8 ALA 86 HB3 -1.98 0.00 0.09 -0.04 1.41 -0.51 1xsfA8 GLU 87 H -0.36 0.43 -0.56 -0.55 8.60 7.56 1xsfA8 GLU 87 HA 0.03 -0.05 0.36 -0.75 4.29 3.88 1xsfA8 GLU 87 HB2 -0.10 0.39 0.23 -0.04 2.09 2.57 1xsfA8 GLU 87 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1xsfA8 GLU 87 HG2 0.01 0.32 -0.17 -0.04 2.34 2.45 1xsfA8 GLU 87 HG3 0.03 -0.07 -0.08 -0.04 2.34 2.19 1xsfA8 VAL 88 H -0.12 0.44 -0.14 -0.55 8.24 7.86 1xsfA8 VAL 88 HA -0.04 0.05 0.52 -0.75 4.13 3.90 1xsfA8 VAL 88 HB -0.07 0.08 0.19 -0.04 2.12 2.28 1xsfA8 VAL 88 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.85 1xsfA8 VAL 88 HG23 -0.05 0.08 0.14 -0.04 0.95 1.08 1xsfA8 THR 89 H -0.09 0.46 -0.16 -0.55 8.28 7.94 1xsfA8 THR 89 HA -0.04 0.04 0.31 -0.75 4.39 3.94 1xsfA8 THR 89 HB 0.43 0.04 0.13 -0.04 4.32 4.88 1xsfA8 THR 89 HG23 -0.32 -0.03 -0.02 -0.04 1.22 0.81 1xsfA8 ARG 90 H 0.02 0.98 -0.05 -0.55 8.46 8.86 1xsfA8 ARG 90 HA 0.22 -0.22 0.27 -0.75 4.34 3.85 1xsfA8 ARG 90 HB2 -1.70 -0.10 0.07 -0.04 1.90 0.13 1xsfA8 ARG 90 HB3 -0.23 0.04 0.10 -0.04 1.80 1.67 1xsfA8 ARG 90 HG2 -0.05 0.11 0.17 -0.04 1.67 1.86 1xsfA8 ARG 90 HG3 -0.24 0.10 -0.04 -0.04 1.67 1.44 1xsfA8 ARG 90 HD2 -0.68 -0.04 -0.06 -0.04 3.22 2.40 1xsfA8 ARG 90 HD3 -0.74 -0.05 -0.04 -0.04 3.22 2.34 1xsfA8 LEU 91 H -0.07 0.42 -0.44 -0.55 8.37 7.73 1xsfA8 LEU 91 HA -0.05 0.02 0.35 -0.75 4.35 3.91 1xsfA8 LEU 91 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1xsfA8 LEU 91 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 1xsfA8 LEU 91 HG -0.03 0.36 0.22 -0.04 1.64 2.15 1xsfA8 LEU 91 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1xsfA8 LEU 91 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xsfA8 ARG 92 H -0.02 0.36 -0.27 -0.55 8.46 7.97 1xsfA8 ARG 92 HA -0.00 0.10 0.52 -0.75 4.34 4.20 1xsfA8 ARG 92 HB2 -0.03 -0.06 0.15 -0.04 1.90 1.93 1xsfA8 ARG 92 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1xsfA8 ARG 92 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 1xsfA8 ARG 92 HG3 -0.02 0.39 0.20 -0.04 1.67 2.19 1xsfA8 ARG 92 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 1xsfA8 ARG 92 HD3 -0.03 -0.03 -0.19 -0.04 3.22 2.92 1xsfA8 GLN 93 H -0.00 0.26 0.08 -0.55 8.47 8.26 1xsfA8 GLN 93 HA 0.02 0.30 0.80 -0.75 4.36 4.72 1xsfA8 GLN 93 HB2 0.00 0.05 0.03 -0.04 2.15 2.19 1xsfA8 GLN 93 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.95 1xsfA8 GLN 93 HG2 0.07 -0.23 -0.32 -0.04 2.40 1.87 1xsfA8 GLN 93 HG3 -0.07 0.04 -0.16 -0.04 2.39 2.15 1xsfA8 GLN 93 HE21 0.18 -0.28 -0.14 -0.04 6.97 6.69 1xsfA8 GLN 93 HE22 -0.00 -0.04 -0.46 -0.04 7.69 7.14 1xsfA8 GLY 94 H 0.02 0.29 0.06 -0.55 8.43 8.26 1xsfA8 GLY 94 HA2 0.10 0.15 0.35 -0.51 4.01 4.10 1xsfA8 GLY 94 HA3 0.17 0.17 0.35 -0.51 4.01 4.19 1xsfA8 TRP 95 H 0.05 0.17 0.19 -0.55 7.97 7.84 1xsfA8 TRP 95 HA 0.72 -0.05 0.34 -0.75 4.62 4.88 1xsfA8 TRP 95 HB2 0.09 0.28 0.17 -0.04 3.23 3.72 1xsfA8 TRP 95 HB3 0.09 -0.04 0.18 -0.04 3.23 3.43 1xsfA8 TRP 95 HD1 0.03 0.26 -0.40 -0.04 7.22 7.08 1xsfA8 TRP 95 HE1 -0.04 0.04 -0.01 -0.04 10.20 10.15 1xsfA8 TRP 95 HE3 -0.61 -0.03 -0.01 -0.04 7.59 6.89 1xsfA8 TRP 95 HZ2 -0.20 0.03 -0.02 -0.04 7.44 7.22 1xsfA8 TRP 95 HZ3 -2.14 -0.05 -0.13 -0.04 7.13 4.76 1xsfA8 TRP 95 HH2 -0.84 -0.01 -0.01 -0.04 7.19 6.28 1xsfA8 GLY 96 H 0.25 0.12 -1.19 -0.55 8.43 7.06 1xsfA8 GLY 96 HA2 0.18 0.14 0.23 -0.51 4.01 4.05 1xsfA8 GLY 96 HA3 0.11 0.16 0.14 -0.51 4.01 3.91 1xsfA8 ALA 97 H 0.08 -0.07 -0.56 -0.55 8.40 7.31 1xsfA8 ALA 97 HA -0.15 0.18 0.63 -0.75 4.34 4.24 1xsfA8 ALA 97 HB3 -0.69 -0.02 -0.03 -0.04 1.41 0.64 1xsfA8 TRP 98 H 0.40 0.16 -0.40 -0.55 7.97 7.58 1xsfA8 TRP 98 HA 0.11 0.20 0.85 -0.75 4.62 5.04 1xsfA8 TRP 98 HB2 0.27 0.06 0.20 -0.04 3.23 3.72 1xsfA8 TRP 98 HB3 0.19 -0.12 -0.00 -0.04 3.23 3.26 1xsfA8 TRP 98 HD1 0.17 0.04 -0.04 -0.04 7.22 7.35 1xsfA8 TRP 98 HE1 -0.03 0.15 -0.07 -0.04 10.20 10.21 1xsfA8 TRP 98 HE3 0.18 -0.09 -0.01 -0.04 7.59 7.63 1xsfA8 TRP 98 HZ2 -1.13 -0.03 -0.04 -0.04 7.44 6.20 1xsfA8 TRP 98 HZ3 -0.12 -0.09 -0.16 -0.04 7.13 6.72 1xsfA8 TRP 98 HH2 -0.47 0.01 0.05 -0.04 7.19 6.74 1xsfA8 PRO 99 HA 0.12 0.21 0.26 -0.51 4.44 4.52 1xsfA8 PRO 99 HB2 0.08 -0.18 0.24 -0.04 2.28 2.37 1xsfA8 PRO 99 HB3 0.07 0.11 0.07 -0.04 2.02 2.22 1xsfA8 PRO 99 HG2 0.07 0.04 0.10 -0.04 2.03 2.19 1xsfA8 PRO 99 HG3 0.06 0.16 -0.03 -0.04 2.03 2.17 1xsfA8 PRO 99 HD2 0.16 -0.02 0.17 -0.04 3.68 3.95 1xsfA8 PRO 99 HD3 0.09 0.48 0.25 -0.04 3.65 4.43 1xsfA8 VAL 100 H 0.10 0.19 0.13 -0.55 8.24 8.11 1xsfA8 VAL 100 HA 0.05 0.13 0.27 -0.75 4.13 3.83 1xsfA8 VAL 100 HB 0.06 0.01 0.07 -0.04 2.12 2.22 1xsfA8 VAL 100 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1xsfA8 VAL 100 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 1xsfA8 CYS 101 H 0.14 0.03 -0.38 -0.55 8.50 7.74 1xsfA8 CYS 101 HA 0.04 0.21 0.30 -0.75 4.58 4.38 1xsfA8 CYS 101 HB2 0.20 -0.00 -0.00 -0.04 2.97 3.12 1xsfA8 CYS 101 HB3 0.08 0.03 0.07 -0.04 2.97 3.12 1xsfA8 ALA 102 H 0.18 0.19 -0.39 -0.55 8.40 7.83 1xsfA8 ALA 102 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1xsfA8 ALA 102 HB3 0.29 0.03 0.15 -0.04 1.41 1.84 1xsfA8 ALA 103 H 0.01 0.34 -0.14 -0.55 8.40 8.07 1xsfA8 ALA 103 HA -0.15 0.00 0.43 -0.75 4.34 3.87 1xsfA8 ALA 103 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1xsfA8 ARG 104 H -0.04 0.17 -0.39 -0.55 8.46 7.66 1xsfA8 ARG 104 HA -0.06 0.07 0.43 -0.75 4.34 4.03 1xsfA8 ARG 104 HB2 -0.01 0.10 0.17 -0.04 1.90 2.11 1xsfA8 ARG 104 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.68 1xsfA8 ARG 104 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.61 1xsfA8 ARG 104 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 1xsfA8 ARG 104 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1xsfA8 ARG 104 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 1xsfA8 ALA 105 H -0.12 0.37 -0.28 -0.55 8.40 7.82 1xsfA8 ALA 105 HA -0.11 0.03 0.37 -0.75 4.34 3.87 1xsfA8 ALA 105 HB3 -0.18 -0.05 0.11 -0.04 1.41 1.25 1xsfA8 GLY 106 H -0.28 0.27 -0.33 -0.55 8.43 7.54 1xsfA8 GLY 106 HA2 -0.28 0.08 0.26 -0.51 4.01 3.56 1xsfA8 GLY 106 HA3 -0.33 0.11 0.92 -0.51 4.01 4.20 1xsfA8 ALA 107 H -0.45 0.17 0.14 -0.55 8.40 7.72 1xsfA8 ALA 107 HA -2.02 -0.07 0.33 -0.75 4.34 1.82 1xsfA8 ALA 107 HB3 -0.36 -0.02 -0.15 -0.04 1.41 0.84 1xsfA8 ARG 108 H -1.88 0.02 0.00 -0.55 8.46 6.05 1xsfA8 ARG 108 HA -0.22 0.28 0.73 -0.75 4.34 4.37 1xsfA8 ARG 108 HB2 0.35 -0.05 0.02 -0.04 1.90 2.18 1xsfA8 ARG 108 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1xsfA8 ARG 108 HG2 -0.29 0.10 -0.25 -0.04 1.67 1.19 1xsfA8 ARG 108 HG3 -0.83 0.10 -0.19 -0.04 1.67 0.70 1xsfA8 ARG 108 HD2 -0.15 0.03 -0.01 -0.04 3.22 3.05 1xsfA8 ARG 108 HD3 0.23 -0.09 -0.02 -0.04 3.22 3.29