============================================================================= 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 -10.958 18.856 -43.243 -99.200 -91.000 TRP 31 1.040 10.197 2.328 -1.032 -99.200 -91.000 TRP6 31 1.020 9.653 2.536 1.238 -99.200 -91.000 TRP 43 1.040 5.536 -6.479 -3.413 -99.200 -91.000 TRP6 43 1.020 6.233 -4.229 -3.282 -99.200 -91.000 TYR 51 0.840 -2.464 -1.716 9.389 -99.200 -91.000 TYR 52 0.840 -5.616 -1.723 2.058 -99.200 -91.000 PHE 57 1.000 2.213 2.365 1.808 -99.200 -91.000 TRP 62 1.040 -2.742 3.284 -0.866 -99.200 -91.000 TRP6 62 1.020 -0.840 2.350 -1.918 -99.200 -91.000 TYR 70 0.840 0.495 6.424 -7.087 -99.200 -91.000 TRP 95 1.040 14.327 5.440 4.657 -99.200 -91.000 TRP6 95 1.020 13.668 4.188 2.775 -99.200 -91.000 TRP 98 1.040 7.973 1.106 5.894 -99.200 -91.000 TRP6 98 1.020 7.883 3.360 5.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA14 ASN 1 HA 0.00 -0.09 0.23 -0.75 4.76 4.14 1xsfA14 ASN 1 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 1xsfA14 ASN 1 HB3 0.00 -0.06 -0.02 -0.04 2.79 2.67 1xsfA14 ASN 1 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1xsfA14 ASN 1 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1xsfA14 VAL 2 H 0.00 0.12 0.03 -0.55 8.24 7.84 1xsfA14 VAL 2 HA 0.00 0.21 0.55 -0.75 4.13 4.14 1xsfA14 VAL 2 HB 0.00 0.01 0.06 -0.04 2.12 2.15 1xsfA14 VAL 2 HG13 0.00 -0.01 0.02 -0.04 0.97 0.93 1xsfA14 VAL 2 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 1xsfA14 VAL 3 H 0.00 0.22 -0.90 -0.55 8.24 7.02 1xsfA14 VAL 3 HA 0.00 -0.00 0.35 -0.75 4.13 3.73 1xsfA14 VAL 3 HB 0.00 -0.05 -0.01 -0.04 2.12 2.03 1xsfA14 VAL 3 HG13 0.00 0.03 -0.02 -0.04 0.97 0.95 1xsfA14 VAL 3 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1xsfA14 VAL 4 H 0.00 0.14 0.23 -0.55 8.24 8.07 1xsfA14 VAL 4 HA 0.01 0.17 0.91 -0.75 4.13 4.46 1xsfA14 VAL 4 HB 0.00 -0.04 0.01 -0.04 2.12 2.06 1xsfA14 VAL 4 HG13 0.01 0.03 -0.02 -0.04 0.97 0.94 1xsfA14 VAL 4 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 1xsfA14 THR 5 H 0.01 0.15 0.10 -0.55 8.28 7.98 1xsfA14 THR 5 HA 0.02 0.18 0.70 -0.75 4.39 4.53 1xsfA14 THR 5 HB 0.02 0.02 0.02 -0.04 4.32 4.34 1xsfA14 THR 5 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1xsfA14 PRO 6 HA 0.02 0.09 0.55 -0.51 4.44 4.59 1xsfA14 PRO 6 HB2 0.02 0.06 -0.10 -0.04 2.28 2.23 1xsfA14 PRO 6 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1xsfA14 PRO 6 HG2 0.06 -0.01 -0.03 -0.04 2.03 2.00 1xsfA14 PRO 6 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1xsfA14 PRO 6 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 1xsfA14 PRO 6 HD3 0.02 0.35 0.27 -0.04 3.65 4.25 1xsfA14 ALA 7 H 0.03 0.16 0.13 -0.55 8.40 8.17 1xsfA14 ALA 7 HA 0.04 -0.01 0.54 -0.75 4.34 4.15 1xsfA14 ALA 7 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1xsfA14 HIS 8 H 0.06 -0.08 0.41 -0.55 8.41 8.25 1xsfA14 HIS 8 HA -0.00 0.04 0.39 -0.75 4.63 4.31 1xsfA14 HIS 8 HB2 -0.00 0.26 -0.10 -0.04 3.26 3.38 1xsfA14 HIS 8 HB3 -0.00 0.00 -0.37 -0.04 3.20 2.79 1xsfA14 HIS 8 HD2 -0.00 0.01 0.07 -0.04 6.97 7.00 1xsfA14 HIS 8 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1xsfA14 GLU 9 H 0.04 0.02 0.34 -0.55 8.60 8.45 1xsfA14 GLU 9 HA -0.02 0.08 0.50 -0.75 4.29 4.09 1xsfA14 GLU 9 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 1xsfA14 GLU 9 HB3 0.02 0.13 0.12 -0.04 1.99 2.22 1xsfA14 GLU 9 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 1xsfA14 GLU 9 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.19 1xsfA14 ALA 10 H -0.05 0.18 0.08 -0.55 8.40 8.06 1xsfA14 ALA 10 HA -0.05 0.15 0.96 -0.75 4.34 4.64 1xsfA14 ALA 10 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 1xsfA14 VAL 11 H -0.02 0.19 -0.16 -0.55 8.24 7.70 1xsfA14 VAL 11 HA -0.01 0.13 0.48 -0.75 4.13 3.97 1xsfA14 VAL 11 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1xsfA14 VAL 11 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1xsfA14 VAL 11 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1xsfA14 VAL 12 H -0.02 -0.01 -0.20 -0.55 8.24 7.46 1xsfA14 VAL 12 HA -0.02 -0.02 0.25 -0.75 4.13 3.60 1xsfA14 VAL 12 HB -0.02 0.11 -0.14 -0.04 2.12 2.03 1xsfA14 VAL 12 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1xsfA14 VAL 12 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.83 1xsfA14 ARG 13 H -0.01 0.04 -0.07 -0.55 8.46 7.87 1xsfA14 ARG 13 HA -0.01 0.18 1.04 -0.75 4.34 4.80 1xsfA14 ARG 13 HB2 -0.01 0.08 0.01 -0.04 1.90 1.95 1xsfA14 ARG 13 HB3 -0.01 0.06 0.03 -0.04 1.80 1.85 1xsfA14 ARG 13 HG2 -0.01 -0.06 -0.00 -0.04 1.67 1.56 1xsfA14 ARG 13 HG3 -0.01 -0.05 0.13 -0.04 1.67 1.70 1xsfA14 ARG 13 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 1xsfA14 ARG 13 HD3 -0.01 0.08 -0.10 -0.04 3.22 3.16 1xsfA14 VAL 14 H -0.01 0.22 0.09 -0.55 8.24 7.99 1xsfA14 VAL 14 HA -0.01 0.10 0.67 -0.75 4.13 4.14 1xsfA14 VAL 14 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 1xsfA14 VAL 14 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.95 1xsfA14 VAL 14 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.86 1xsfA14 GLY 15 H -0.01 0.05 0.10 -0.55 8.43 8.02 1xsfA14 GLY 15 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1xsfA14 GLY 15 HA3 -0.01 0.19 0.69 -0.51 4.01 4.37 1xsfA14 THR 16 H -0.01 0.04 0.12 -0.55 8.28 7.88 1xsfA14 THR 16 HA -0.01 0.16 0.37 -0.75 4.39 4.16 1xsfA14 THR 16 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1xsfA14 THR 16 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1xsfA14 LYS 17 H -0.01 -0.05 -0.11 -0.55 8.42 7.70 1xsfA14 LYS 17 HA -0.01 0.23 0.85 -0.75 4.32 4.63 1xsfA14 LYS 17 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1xsfA14 LYS 17 HB3 -0.02 0.10 0.04 -0.04 1.79 1.87 1xsfA14 LYS 17 HG2 -0.01 -0.12 0.02 -0.04 1.46 1.30 1xsfA14 LYS 17 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.43 1xsfA14 LYS 17 HD2 -0.01 -0.01 -0.66 -0.04 1.69 0.97 1xsfA14 LYS 17 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1xsfA14 LYS 17 HE2 -0.01 0.10 0.03 -0.04 2.99 3.07 1xsfA14 LYS 17 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xsfA14 PRO 18 HA -0.01 0.06 0.50 -0.51 4.44 4.48 1xsfA14 PRO 18 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.21 1xsfA14 PRO 18 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1xsfA14 PRO 18 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 1xsfA14 PRO 18 HG3 -0.00 0.13 -0.04 -0.04 2.03 2.08 1xsfA14 PRO 18 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 1xsfA14 PRO 18 HD3 -0.01 0.54 0.19 -0.04 3.65 4.33 1xsfA14 GLY 19 H -0.00 -0.03 0.17 -0.55 8.43 8.02 1xsfA14 GLY 19 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1xsfA14 GLY 19 HA3 -0.00 0.27 0.89 -0.51 4.01 4.66 1xsfA14 THR 20 H 0.00 -0.04 0.19 -0.55 8.28 7.89 1xsfA14 THR 20 HA 0.00 0.15 0.46 -0.75 4.39 4.24 1xsfA14 THR 20 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1xsfA14 THR 20 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1xsfA14 GLU 21 H 0.01 0.03 -0.14 -0.55 8.60 7.95 1xsfA14 GLU 21 HA 0.02 0.20 0.88 -0.75 4.29 4.64 1xsfA14 GLU 21 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 1xsfA14 GLU 21 HB3 0.01 0.03 -0.05 -0.04 1.99 1.93 1xsfA14 GLU 21 HG2 0.01 0.08 -0.12 -0.04 2.34 2.27 1xsfA14 GLU 21 HG3 0.00 -0.10 -0.19 -0.04 2.34 2.01 1xsfA14 VAL 22 H 0.03 0.10 0.07 -0.55 8.24 7.89 1xsfA14 VAL 22 HA 0.05 0.23 0.58 -0.75 4.13 4.23 1xsfA14 VAL 22 HB -0.01 -0.17 0.03 -0.04 2.12 1.93 1xsfA14 VAL 22 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.73 1xsfA14 VAL 22 HG23 0.17 0.02 -0.03 -0.04 0.95 1.06 1xsfA14 PRO 23 HA 0.01 0.05 0.36 -0.51 4.44 4.35 1xsfA14 PRO 23 HB2 0.02 0.01 0.02 -0.04 2.28 2.28 1xsfA14 PRO 23 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1xsfA14 PRO 23 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 1xsfA14 PRO 23 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1xsfA14 PRO 23 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1xsfA14 PRO 23 HD3 0.03 0.42 0.39 -0.04 3.65 4.45 1xsfA14 PRO 24 HA 0.01 -0.06 0.44 -0.51 4.44 4.32 1xsfA14 PRO 24 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 1xsfA14 PRO 24 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1xsfA14 PRO 24 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1xsfA14 PRO 24 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1xsfA14 PRO 24 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1xsfA14 PRO 24 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 1xsfA14 VAL 25 H 0.06 0.09 0.20 -0.55 8.24 8.03 1xsfA14 VAL 25 HA 0.06 0.27 0.90 -0.75 4.13 4.61 1xsfA14 VAL 25 HB 0.16 -0.11 0.04 -0.04 2.12 2.17 1xsfA14 VAL 25 HG13 0.14 -0.06 -0.01 -0.04 0.97 0.99 1xsfA14 VAL 25 HG23 0.04 0.07 -0.09 -0.04 0.95 0.93 1xsfA14 ILE 26 H 0.07 0.28 0.16 -0.55 8.25 8.21 1xsfA14 ILE 26 HA 0.05 0.13 0.29 -0.75 4.18 3.89 1xsfA14 ILE 26 HB 0.05 0.01 0.12 -0.04 1.89 2.03 1xsfA14 ILE 26 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 1xsfA14 ILE 26 HG13 0.03 0.02 0.03 -0.04 1.21 1.24 1xsfA14 ILE 26 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1xsfA14 ILE 26 HD13 0.04 0.00 0.06 -0.04 0.88 0.94 1xsfA14 ASP 27 H 0.14 0.11 -0.36 -0.55 8.40 7.75 1xsfA14 ASP 27 HA -0.00 0.23 0.59 -0.75 4.63 4.70 1xsfA14 ASP 27 HB2 0.29 0.03 0.00 -0.04 2.71 2.99 1xsfA14 ASP 27 HB3 0.08 0.00 0.12 -0.04 2.70 2.87 1xsfA14 GLY 28 H 0.18 0.49 -0.55 -0.55 8.43 8.00 1xsfA14 GLY 28 HA2 0.55 0.01 0.41 -0.51 4.01 4.46 1xsfA14 GLY 28 HA3 0.23 0.15 0.30 -0.51 4.01 4.18 1xsfA14 SER 29 H 0.06 0.24 -0.66 -0.55 8.46 7.55 1xsfA14 SER 29 HA 0.07 0.10 0.55 -0.75 4.49 4.46 1xsfA14 SER 29 HB2 -0.05 0.08 0.08 -0.04 3.95 4.02 1xsfA14 SER 29 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1xsfA14 ILE 30 H -0.12 0.19 -0.16 -0.55 8.25 7.61 1xsfA14 ILE 30 HA -0.24 0.27 0.49 -0.75 4.18 3.94 1xsfA14 ILE 30 HB -0.78 -0.04 -0.05 -0.04 1.89 0.98 1xsfA14 ILE 30 HG12 -0.26 -0.11 0.24 -0.04 1.49 1.32 1xsfA14 ILE 30 HG13 -0.58 0.01 0.04 -0.04 1.21 0.63 1xsfA14 ILE 30 HG23 -0.95 0.02 -0.43 -0.04 0.93 -0.47 1xsfA14 ILE 30 HD13 -0.31 0.03 0.01 -0.04 0.88 0.58 1xsfA14 TRP 31 H -0.02 0.42 -0.18 -0.55 7.97 7.65 1xsfA14 TRP 31 HA -0.05 0.04 0.19 -0.75 4.62 4.04 1xsfA14 TRP 31 HB2 0.19 -0.01 0.10 -0.04 3.23 3.47 1xsfA14 TRP 31 HB3 0.24 -0.04 -0.07 -0.04 3.23 3.32 1xsfA14 TRP 31 HD1 0.09 -0.14 -0.44 -0.04 7.22 6.68 1xsfA14 TRP 31 HE1 -0.07 0.00 -0.09 -0.04 10.20 10.00 1xsfA14 TRP 31 HE3 -0.36 -0.04 -0.07 -0.04 7.59 7.07 1xsfA14 TRP 31 HZ2 -0.85 0.04 -0.29 -0.04 7.44 6.30 1xsfA14 TRP 31 HZ3 -2.64 -0.00 -0.08 -0.04 7.13 4.37 1xsfA14 TRP 31 HH2 -2.84 -0.04 -0.05 -0.04 7.19 4.22 1xsfA14 ASP 32 H 0.31 0.35 -0.50 -0.55 8.40 8.01 1xsfA14 ASP 32 HA 0.74 -0.01 0.47 -0.75 4.63 5.07 1xsfA14 ASP 32 HB2 0.38 -0.00 0.11 -0.04 2.71 3.15 1xsfA14 ASP 32 HB3 0.21 0.11 0.16 -0.04 2.70 3.14 1xsfA14 ALA 33 H 0.08 0.45 -0.29 -0.55 8.40 8.11 1xsfA14 ALA 33 HA 0.05 0.06 0.45 -0.75 4.34 4.15 1xsfA14 ALA 33 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 1xsfA14 ILE 34 H 0.02 0.60 -0.26 -0.55 8.25 8.06 1xsfA14 ILE 34 HA 0.01 0.05 0.45 -0.75 4.18 3.93 1xsfA14 ILE 34 HB 0.08 0.07 0.05 -0.04 1.89 2.05 1xsfA14 ILE 34 HG12 -0.02 -0.14 -0.58 -0.04 1.49 0.71 1xsfA14 ILE 34 HG13 -0.13 0.39 -0.06 -0.04 1.21 1.36 1xsfA14 ILE 34 HG23 0.08 -0.04 -0.18 -0.04 0.93 0.74 1xsfA14 ILE 34 HD13 -0.33 -0.04 -0.18 -0.04 0.88 0.29 1xsfA14 ALA 35 H -0.06 0.56 -0.22 -0.55 8.40 8.13 1xsfA14 ALA 35 HA -0.26 0.25 0.48 -0.75 4.34 4.06 1xsfA14 ALA 35 HB3 -0.90 -0.01 0.01 -0.04 1.41 0.47 1xsfA14 GLY 36 H 0.00 0.46 -0.49 -0.55 8.43 7.86 1xsfA14 GLY 36 HA2 0.02 -0.04 0.36 -0.51 4.01 3.83 1xsfA14 GLY 36 HA3 0.05 0.14 0.24 -0.51 4.01 3.93 1xsfA14 CYS 37 H -0.01 0.17 -0.89 -0.55 8.50 7.22 1xsfA14 CYS 37 HA 0.01 0.16 0.61 -0.75 4.58 4.60 1xsfA14 CYS 37 HB2 0.01 0.09 0.06 -0.04 2.97 3.09 1xsfA14 CYS 37 HB3 0.02 0.12 0.32 -0.04 2.97 3.39 1xsfA14 GLU 38 H 0.01 0.46 0.18 -0.55 8.60 8.69 1xsfA14 GLU 38 HA 0.02 0.19 0.58 -0.75 4.29 4.32 1xsfA14 GLU 38 HB2 0.05 0.02 0.11 -0.04 2.09 2.24 1xsfA14 GLU 38 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 1xsfA14 GLU 38 HG2 0.03 0.05 0.02 -0.04 2.34 2.41 1xsfA14 GLU 38 HG3 0.06 -0.08 -0.03 -0.04 2.34 2.24 1xsfA14 ALA 39 H -0.05 0.20 0.07 -0.55 8.40 8.07 1xsfA14 ALA 39 HA -0.02 0.14 0.55 -0.75 4.34 4.25 1xsfA14 ALA 39 HB3 -0.12 0.05 0.21 -0.04 1.41 1.52 1xsfA14 GLY 40 H -0.01 0.09 -0.69 -0.55 8.43 7.27 1xsfA14 GLY 40 HA2 0.01 0.19 0.15 -0.51 4.01 3.85 1xsfA14 GLY 40 HA3 0.01 0.08 0.39 -0.51 4.01 3.97 1xsfA14 GLY 41 H -0.03 0.35 -0.18 -0.55 8.43 8.02 1xsfA14 GLY 41 HA2 0.03 -0.08 -0.07 -0.51 4.01 3.38 1xsfA14 GLY 41 HA3 0.10 0.14 0.55 -0.51 4.01 4.29 1xsfA14 ASN 42 H -0.09 0.14 -0.19 -0.55 8.53 7.85 1xsfA14 ASN 42 HA 0.18 0.17 0.77 -0.75 4.76 5.12 1xsfA14 ASN 42 HB2 0.05 0.24 -0.26 -0.04 2.88 2.87 1xsfA14 ASN 42 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 1xsfA14 ASN 42 HD21 0.13 0.03 0.08 -0.04 7.03 7.23 1xsfA14 ASN 42 HD22 0.08 0.08 -0.12 -0.04 7.74 7.74 1xsfA14 TRP 43 H 0.53 0.34 0.04 -0.55 7.97 8.33 1xsfA14 TRP 43 HA 0.06 0.01 0.40 -0.75 4.62 4.34 1xsfA14 TRP 43 HB2 0.03 0.09 0.02 -0.04 3.23 3.33 1xsfA14 TRP 43 HB3 0.04 0.12 0.00 -0.04 3.23 3.35 1xsfA14 TRP 43 HD1 0.05 0.06 -0.12 -0.04 7.22 7.17 1xsfA14 TRP 43 HE1 0.06 0.11 -0.07 -0.04 10.20 10.26 1xsfA14 TRP 43 HE3 0.08 0.11 -0.10 -0.04 7.59 7.64 1xsfA14 TRP 43 HZ2 0.11 0.02 -0.04 -0.04 7.44 7.49 1xsfA14 TRP 43 HZ3 0.09 0.00 -0.00 -0.04 7.13 7.19 1xsfA14 TRP 43 HH2 0.17 -0.01 -0.23 -0.04 7.19 7.07 1xsfA14 ALA 44 H 0.18 0.02 -0.46 -0.55 8.40 7.59 1xsfA14 ALA 44 HA 0.10 0.24 0.86 -0.75 4.34 4.78 1xsfA14 ALA 44 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1xsfA14 ILE 45 H 0.07 0.12 -0.29 -0.55 8.25 7.61 1xsfA14 ILE 45 HA 0.03 0.15 0.55 -0.75 4.18 4.16 1xsfA14 ILE 45 HB 0.02 0.07 0.13 -0.04 1.89 2.08 1xsfA14 ILE 45 HG12 -0.00 -0.10 -0.13 -0.04 1.49 1.22 1xsfA14 ILE 45 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 1xsfA14 ILE 45 HG23 0.00 -0.07 -0.08 -0.04 0.93 0.75 1xsfA14 ILE 45 HD13 0.00 0.05 -0.00 -0.04 0.88 0.89 1xsfA14 ASN 46 H 0.01 0.26 0.03 -0.55 8.53 8.28 1xsfA14 ASN 46 HA -0.03 0.09 0.81 -0.75 4.76 4.88 1xsfA14 ASN 46 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 1xsfA14 ASN 46 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.74 1xsfA14 ASN 46 HD21 0.06 0.01 0.06 -0.04 7.03 7.11 1xsfA14 ASN 46 HD22 0.26 -0.12 -0.03 -0.04 7.74 7.81 1xsfA14 THR 47 H -0.07 0.21 -0.01 -0.55 8.28 7.86 1xsfA14 THR 47 HA -0.05 0.17 0.41 -0.75 4.39 4.17 1xsfA14 THR 47 HB -0.11 0.09 0.03 -0.04 4.32 4.29 1xsfA14 THR 47 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.12 1xsfA14 GLY 48 H -0.13 0.03 -0.24 -0.55 8.43 7.54 1xsfA14 GLY 48 HA2 -0.10 0.02 0.26 -0.51 4.01 3.68 1xsfA14 GLY 48 HA3 -0.08 0.27 0.66 -0.51 4.01 4.35 1xsfA14 ASN 49 H -0.25 -0.03 -0.07 -0.55 8.53 7.64 1xsfA14 ASN 49 HA -0.24 0.28 0.52 -0.75 4.76 4.57 1xsfA14 ASN 49 HB2 -0.33 0.04 -0.07 -0.04 2.88 2.48 1xsfA14 ASN 49 HB3 -0.86 -0.07 -0.01 -0.04 2.79 1.80 1xsfA14 ASN 49 HD21 -1.27 -0.08 0.06 -0.04 7.03 5.71 1xsfA14 ASN 49 HD22 -0.33 0.04 0.05 -0.04 7.74 7.46 1xsfA14 GLY 50 H -0.26 0.07 -0.33 -0.55 8.43 7.36 1xsfA14 GLY 50 HA2 -0.15 0.06 0.30 -0.51 4.01 3.71 1xsfA14 GLY 50 HA3 -0.04 0.21 0.83 -0.51 4.01 4.49 1xsfA14 TYR 51 H -0.33 -0.08 -0.17 -0.55 8.29 7.16 1xsfA14 TYR 51 HA -0.26 0.35 1.03 -0.75 4.56 4.93 1xsfA14 TYR 51 HB2 -0.12 -0.07 -0.21 -0.04 3.06 2.62 1xsfA14 TYR 51 HB3 -0.04 0.09 -0.61 -0.04 2.98 2.38 1xsfA14 TYR 51 HD2 -0.07 -0.06 -0.52 -0.04 7.15 6.46 1xsfA14 TYR 51 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1xsfA14 TYR 52 H 0.16 0.47 0.11 -0.55 8.29 8.48 1xsfA14 TYR 52 HA -0.01 0.24 0.98 -0.75 4.56 5.01 1xsfA14 TYR 52 HB2 -0.25 -0.03 0.07 -0.04 3.06 2.82 1xsfA14 TYR 52 HB3 -0.17 -0.14 0.11 -0.04 2.98 2.74 1xsfA14 TYR 52 HD2 -0.09 0.11 -0.08 -0.04 7.15 7.04 1xsfA14 TYR 52 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1xsfA14 GLY 53 H 0.12 0.06 0.09 -0.55 8.43 8.15 1xsfA14 GLY 53 HA2 0.03 0.05 0.18 -0.51 4.01 3.77 1xsfA14 GLY 53 HA3 0.08 0.02 -0.07 -0.51 4.01 3.53 1xsfA14 GLY 54 H -0.11 0.59 0.30 -0.55 8.43 8.66 1xsfA14 GLY 54 HA2 -1.05 -0.03 0.25 -0.51 4.01 2.67 1xsfA14 GLY 54 HA3 -0.40 0.14 0.67 -0.51 4.01 3.92 1xsfA14 VAL 55 H -0.03 0.31 0.15 -0.55 8.24 8.12 1xsfA14 VAL 55 HA -0.06 0.19 0.59 -0.75 4.13 4.09 1xsfA14 VAL 55 HB -0.07 0.01 0.03 -0.04 2.12 2.04 1xsfA14 VAL 55 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.89 1xsfA14 VAL 55 HG23 0.12 0.01 -0.00 -0.04 0.95 1.03 1xsfA14 GLN 56 H 0.02 0.15 -0.50 -0.55 8.47 7.60 1xsfA14 GLN 56 HA 0.09 0.27 0.20 -0.75 4.36 4.17 1xsfA14 GLN 56 HB2 0.03 0.14 -0.38 -0.04 2.15 1.90 1xsfA14 GLN 56 HB3 0.08 -0.04 0.08 -0.04 2.02 2.10 1xsfA14 GLN 56 HG2 0.01 -0.00 -0.29 -0.04 2.40 2.08 1xsfA14 GLN 56 HG3 0.04 0.03 -0.18 -0.04 2.39 2.25 1xsfA14 GLN 56 HE21 0.03 -0.11 -0.15 -0.04 6.97 6.70 1xsfA14 GLN 56 HE22 0.08 0.05 -0.10 -0.04 7.69 7.67 1xsfA14 PHE 57 H 0.28 0.09 -0.18 -0.55 8.34 7.98 1xsfA14 PHE 57 HA 0.04 0.08 0.50 -0.75 4.62 4.49 1xsfA14 PHE 57 HB2 0.14 -0.07 0.11 -0.04 3.15 3.29 1xsfA14 PHE 57 HB3 0.36 0.09 -0.10 -0.04 3.06 3.37 1xsfA14 PHE 57 HD2 0.25 -0.05 -0.08 -0.04 7.28 7.36 1xsfA14 PHE 57 HE2 0.12 0.05 -0.10 -0.04 7.38 7.41 1xsfA14 PHE 57 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.12 1xsfA14 ASP 58 H -0.17 0.18 0.23 -0.55 8.40 8.09 1xsfA14 ASP 58 HA 0.15 0.26 0.79 -0.75 4.63 5.08 1xsfA14 ASP 58 HB2 0.07 0.03 0.12 -0.04 2.71 2.88 1xsfA14 ASP 58 HB3 -0.92 0.15 0.10 -0.04 2.70 1.99 1xsfA14 GLN 59 H 0.27 0.55 0.29 -0.55 8.47 9.03 1xsfA14 GLN 59 HA 0.42 0.06 0.35 -0.75 4.36 4.44 1xsfA14 GLN 59 HB2 0.46 0.10 0.20 -0.04 2.15 2.87 1xsfA14 GLN 59 HB3 0.22 -0.02 0.20 -0.04 2.02 2.38 1xsfA14 GLN 59 HG2 0.16 0.03 0.03 -0.04 2.40 2.59 1xsfA14 GLN 59 HG3 0.18 -0.04 -0.12 -0.04 2.39 2.37 1xsfA14 GLN 59 HE21 0.03 0.17 0.11 -0.04 6.97 7.23 1xsfA14 GLN 59 HE22 0.09 -0.03 0.04 -0.04 7.69 7.75 1xsfA14 GLY 60 H 0.16 0.08 -0.25 -0.55 8.43 7.87 1xsfA14 GLY 60 HA2 0.10 0.14 0.30 -0.51 4.01 4.05 1xsfA14 GLY 60 HA3 0.08 0.09 0.28 -0.51 4.01 3.95 1xsfA14 THR 61 H 0.12 0.07 -0.12 -0.55 8.28 7.79 1xsfA14 THR 61 HA 0.07 0.14 0.46 -0.75 4.39 4.31 1xsfA14 THR 61 HB 0.18 -0.04 0.13 -0.04 4.32 4.55 1xsfA14 THR 61 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 1xsfA14 TRP 62 H 0.42 0.56 -0.19 -0.55 7.97 8.22 1xsfA14 TRP 62 HA -0.30 0.03 0.35 -0.75 4.62 3.96 1xsfA14 TRP 62 HB2 0.00 -0.04 -0.02 -0.04 3.23 3.13 1xsfA14 TRP 62 HB3 0.03 0.14 0.08 -0.04 3.23 3.43 1xsfA14 TRP 62 HD1 -0.10 0.12 -0.25 -0.04 7.22 6.95 1xsfA14 TRP 62 HE1 -0.11 0.49 -0.50 -0.04 10.20 10.04 1xsfA14 TRP 62 HE3 -2.24 -0.02 -0.02 -0.04 7.59 5.27 1xsfA14 TRP 62 HZ2 -0.06 0.18 -0.19 -0.04 7.44 7.33 1xsfA14 TRP 62 HZ3 -0.51 -0.05 0.00 -0.04 7.13 6.53 1xsfA14 TRP 62 HH2 -0.17 -0.04 -0.28 -0.04 7.19 6.66 1xsfA14 GLU 63 H 0.24 0.63 -0.20 -0.55 8.60 8.72 1xsfA14 GLU 63 HA -0.05 -0.19 0.45 -0.75 4.29 3.76 1xsfA14 GLU 63 HB2 0.15 0.03 0.16 -0.04 2.09 2.39 1xsfA14 GLU 63 HB3 0.09 0.12 0.19 -0.04 1.99 2.34 1xsfA14 GLU 63 HG2 0.01 0.05 -0.13 -0.04 2.34 2.23 1xsfA14 GLU 63 HG3 0.02 -0.08 0.08 -0.04 2.34 2.31 1xsfA14 ALA 64 H 0.03 0.28 -0.38 -0.55 8.40 7.79 1xsfA14 ALA 64 HA -0.02 0.05 0.36 -0.75 4.34 3.97 1xsfA14 ALA 64 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1xsfA14 ASN 65 H -0.07 0.46 -0.08 -0.55 8.53 8.29 1xsfA14 ASN 65 HA -0.07 0.13 0.66 -0.75 4.76 4.74 1xsfA14 ASN 65 HB2 -0.20 -0.06 0.06 -0.04 2.88 2.64 1xsfA14 ASN 65 HB3 -0.10 0.01 0.21 -0.04 2.79 2.87 1xsfA14 ASN 65 HD21 0.08 0.37 0.07 -0.04 7.03 7.51 1xsfA14 ASN 65 HD22 0.10 -0.14 -0.01 -0.04 7.74 7.65 1xsfA14 GLY 66 H -0.21 0.08 -0.68 -0.55 8.43 7.07 1xsfA14 GLY 66 HA2 -0.17 0.08 0.27 -0.51 4.01 3.67 1xsfA14 GLY 66 HA3 -0.16 0.14 0.39 -0.51 4.01 3.87 1xsfA14 GLY 67 H -0.64 0.49 0.16 -0.55 8.43 7.89 1xsfA14 GLY 67 HA2 -0.50 0.13 0.38 -0.51 4.01 3.50 1xsfA14 GLY 67 HA3 -2.68 0.01 0.19 -0.51 4.01 1.02 1xsfA14 LEU 68 H -0.15 0.11 -0.19 -0.55 8.37 7.60 1xsfA14 LEU 68 HA 0.27 0.02 -0.54 -0.75 4.35 3.35 1xsfA14 LEU 68 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 1xsfA14 LEU 68 HB3 0.04 0.06 -0.05 -0.04 1.64 1.64 1xsfA14 LEU 68 HG 0.18 -0.08 0.12 -0.04 1.64 1.82 1xsfA14 LEU 68 HD13 0.19 -0.00 0.00 -0.04 0.93 1.07 1xsfA14 LEU 68 HD23 0.06 0.02 0.03 -0.04 0.89 0.95 1xsfA14 ARG 69 H -0.21 0.17 -0.76 -0.55 8.46 7.10 1xsfA14 ARG 69 HA -0.14 0.09 0.40 -0.75 4.34 3.94 1xsfA14 ARG 69 HB2 -0.32 0.02 -0.00 -0.04 1.90 1.55 1xsfA14 ARG 69 HB3 -0.27 -0.04 -0.01 -0.04 1.80 1.45 1xsfA14 ARG 69 HG2 -0.69 0.41 0.05 -0.04 1.67 1.40 1xsfA14 ARG 69 HG3 -1.50 -0.00 -0.23 -0.04 1.67 -0.11 1xsfA14 ARG 69 HD2 -0.37 -0.03 -0.00 -0.04 3.22 2.78 1xsfA14 ARG 69 HD3 -0.82 0.01 -0.01 -0.04 3.22 2.36 1xsfA14 TYR 70 H -0.15 0.37 -0.23 -0.55 8.29 7.74 1xsfA14 TYR 70 HA 0.00 0.13 0.66 -0.75 4.56 4.60 1xsfA14 TYR 70 HB2 0.11 0.12 0.13 -0.04 3.06 3.37 1xsfA14 TYR 70 HB3 0.05 -0.15 0.10 -0.04 2.98 2.94 1xsfA14 TYR 70 HD2 -0.23 -0.01 0.11 -0.04 7.15 6.97 1xsfA14 TYR 70 HE2 -0.22 0.06 -0.10 -0.04 6.85 6.55 1xsfA14 ALA 71 H 0.26 0.39 -0.20 -0.55 8.40 8.31 1xsfA14 ALA 71 HA 0.10 0.16 0.37 -0.75 4.34 4.22 1xsfA14 ALA 71 HB3 0.13 0.04 -0.18 -0.04 1.41 1.36 1xsfA14 PRO 72 HA 0.20 -0.05 0.33 -0.51 4.44 4.42 1xsfA14 PRO 72 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.18 1xsfA14 PRO 72 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 1xsfA14 PRO 72 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1xsfA14 PRO 72 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1xsfA14 PRO 72 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1xsfA14 PRO 72 HD3 0.05 0.35 0.15 -0.04 3.65 4.16 1xsfA14 ARG 73 H -0.14 0.14 -0.99 -0.55 8.46 6.91 1xsfA14 ARG 73 HA -1.36 0.12 0.56 -0.75 4.34 2.90 1xsfA14 ARG 73 HB2 -1.33 -0.06 0.00 -0.04 1.90 0.47 1xsfA14 ARG 73 HB3 -0.70 0.15 -0.22 -0.04 1.80 0.98 1xsfA14 ARG 73 HG2 -0.23 0.02 -0.06 -0.04 1.67 1.37 1xsfA14 ARG 73 HG3 -0.28 -0.24 -0.16 -0.04 1.67 0.96 1xsfA14 ARG 73 HD2 -0.13 0.05 -0.12 -0.04 3.22 2.99 1xsfA14 ARG 73 HD3 -0.07 0.07 -0.09 -0.04 3.22 3.09 1xsfA14 ALA 74 H -1.55 0.19 0.04 -0.55 8.40 6.53 1xsfA14 ALA 74 HA -1.44 0.09 0.28 -0.75 4.34 2.51 1xsfA14 ALA 74 HB3 -0.59 0.00 0.02 -0.04 1.41 0.80 1xsfA14 ASP 75 H -0.26 -0.04 -0.33 -0.55 8.40 7.22 1xsfA14 ASP 75 HA 0.05 0.45 0.59 -0.75 4.63 4.97 1xsfA14 ASP 75 HB2 0.05 0.05 0.14 -0.04 2.71 2.91 1xsfA14 ASP 75 HB3 0.07 -0.26 0.09 -0.04 2.70 2.56 1xsfA14 LEU 76 H -0.18 0.12 -0.42 -0.55 8.37 7.34 1xsfA14 LEU 76 HA -0.01 0.14 0.74 -0.75 4.35 4.46 1xsfA14 LEU 76 HB2 -0.07 -0.09 0.01 -0.04 1.64 1.44 1xsfA14 LEU 76 HB3 -0.07 0.05 0.04 -0.04 1.64 1.61 1xsfA14 LEU 76 HG 0.01 0.07 -0.06 -0.04 1.64 1.62 1xsfA14 LEU 76 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 1xsfA14 LEU 76 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 1xsfA14 ALA 77 H -0.07 0.13 -0.13 -0.55 8.40 7.79 1xsfA14 ALA 77 HA 0.10 0.15 0.56 -0.75 4.34 4.40 1xsfA14 ALA 77 HB3 0.27 -0.03 -0.01 -0.04 1.41 1.60 1xsfA14 THR 78 H 0.05 0.08 0.14 -0.55 8.28 8.00 1xsfA14 THR 78 HA -0.04 0.33 0.83 -0.75 4.39 4.75 1xsfA14 THR 78 HB -0.14 -0.09 0.16 -0.04 4.32 4.21 1xsfA14 THR 78 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.17 1xsfA14 ARG 79 H -0.42 0.25 0.14 -0.55 8.46 7.88 1xsfA14 ARG 79 HA -1.02 0.07 0.26 -0.75 4.34 2.91 1xsfA14 ARG 79 HB2 -0.47 -0.01 0.16 -0.04 1.90 1.53 1xsfA14 ARG 79 HB3 -0.70 0.04 0.01 -0.04 1.80 1.11 1xsfA14 ARG 79 HG2 -3.50 -0.00 0.04 -0.04 1.67 -1.83 1xsfA14 ARG 79 HG3 -1.09 0.01 0.12 -0.04 1.67 0.66 1xsfA14 ARG 79 HD2 -0.60 0.05 0.01 -0.04 3.22 2.64 1xsfA14 ARG 79 HD3 -0.42 0.02 0.04 -0.04 3.22 2.82 1xsfA14 GLU 80 H -0.17 0.14 -0.15 -0.55 8.60 7.88 1xsfA14 GLU 80 HA -0.04 0.01 0.32 -0.75 4.29 3.83 1xsfA14 GLU 80 HB2 -0.05 0.18 -0.13 -0.04 2.09 2.04 1xsfA14 GLU 80 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.93 1xsfA14 GLU 80 HG2 -0.07 -0.17 -0.04 -0.04 2.34 2.03 1xsfA14 GLU 80 HG3 -0.04 0.20 0.01 -0.04 2.34 2.48 1xsfA14 GLU 81 H -0.06 0.19 -0.37 -0.55 8.60 7.81 1xsfA14 GLU 81 HA -0.54 0.13 0.57 -0.75 4.29 3.70 1xsfA14 GLU 81 HB2 0.07 0.11 0.19 -0.04 2.09 2.42 1xsfA14 GLU 81 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 1xsfA14 GLU 81 HG2 0.08 0.07 0.08 -0.04 2.34 2.53 1xsfA14 GLU 81 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.21 1xsfA14 GLN 82 H 0.19 0.54 -0.04 -0.55 8.47 8.61 1xsfA14 GLN 82 HA 0.39 0.01 0.46 -0.75 4.36 4.47 1xsfA14 GLN 82 HB2 0.79 0.09 0.09 -0.04 2.15 3.08 1xsfA14 GLN 82 HB3 0.50 -0.08 -0.01 -0.04 2.02 2.39 1xsfA14 GLN 82 HG2 0.47 -0.12 0.08 -0.04 2.40 2.79 1xsfA14 GLN 82 HG3 0.48 -0.05 0.03 -0.04 2.39 2.81 1xsfA14 GLN 82 HE21 0.27 0.21 -0.12 -0.04 6.97 7.29 1xsfA14 GLN 82 HE22 0.51 0.09 -0.14 -0.04 7.69 8.11 1xsfA14 ILE 83 H 0.05 0.67 -0.24 -0.55 8.25 8.18 1xsfA14 ILE 83 HA -0.71 -0.03 0.34 -0.75 4.18 3.03 1xsfA14 ILE 83 HB -0.00 0.15 0.17 -0.04 1.89 2.16 1xsfA14 ILE 83 HG12 0.50 -0.11 0.00 -0.04 1.49 1.84 1xsfA14 ILE 83 HG13 0.30 0.13 -0.02 -0.04 1.21 1.58 1xsfA14 ILE 83 HG23 0.23 -0.01 -0.16 -0.04 0.93 0.95 1xsfA14 ILE 83 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1xsfA14 ALA 84 H -0.23 0.53 -0.17 -0.55 8.40 7.98 1xsfA14 ALA 84 HA -0.12 -0.00 0.35 -0.75 4.34 3.82 1xsfA14 ALA 84 HB3 -0.37 0.05 0.12 -0.04 1.41 1.17 1xsfA14 VAL 85 H -0.47 0.54 -0.18 -0.55 8.24 7.58 1xsfA14 VAL 85 HA -0.30 0.18 0.36 -0.75 4.13 3.61 1xsfA14 VAL 85 HB -0.80 -0.02 0.14 -0.04 2.12 1.39 1xsfA14 VAL 85 HG13 -0.81 -0.04 -0.11 -0.04 0.97 -0.03 1xsfA14 VAL 85 HG23 -1.35 0.09 -0.07 -0.04 0.95 -0.42 1xsfA14 ALA 86 H -0.16 0.77 -0.00 -0.55 8.40 8.46 1xsfA14 ALA 86 HA 0.29 -0.01 0.41 -0.75 4.34 4.27 1xsfA14 ALA 86 HB3 -1.47 -0.01 0.07 -0.04 1.41 -0.04 1xsfA14 GLU 87 H -0.33 0.55 -0.41 -0.55 8.60 7.87 1xsfA14 GLU 87 HA 0.27 -0.05 0.45 -0.75 4.29 4.20 1xsfA14 GLU 87 HB2 0.28 -0.11 0.06 -0.04 2.09 2.28 1xsfA14 GLU 87 HB3 0.22 0.20 0.10 -0.04 1.99 2.47 1xsfA14 GLU 87 HG2 0.06 -0.11 -0.04 -0.04 2.34 2.21 1xsfA14 GLU 87 HG3 -0.03 0.37 0.12 -0.04 2.34 2.76 1xsfA14 VAL 88 H -0.05 0.44 -0.25 -0.55 8.24 7.84 1xsfA14 VAL 88 HA 0.01 0.06 0.65 -0.75 4.13 4.10 1xsfA14 VAL 88 HB -0.02 0.13 0.20 -0.04 2.12 2.38 1xsfA14 VAL 88 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1xsfA14 VAL 88 HG23 -0.04 0.11 0.14 -0.04 0.95 1.13 1xsfA14 THR 89 H 0.09 0.35 -0.25 -0.55 8.28 7.93 1xsfA14 THR 89 HA 0.08 0.06 0.36 -0.75 4.39 4.14 1xsfA14 THR 89 HB 0.82 0.07 0.16 -0.04 4.32 5.32 1xsfA14 THR 89 HG23 -0.08 -0.03 -0.00 -0.04 1.22 1.06 1xsfA14 ARG 90 H 0.19 0.88 0.04 -0.55 8.46 9.01 1xsfA14 ARG 90 HA 0.17 -0.22 0.39 -0.75 4.34 3.92 1xsfA14 ARG 90 HB2 -2.13 -0.08 0.06 -0.04 1.90 -0.28 1xsfA14 ARG 90 HB3 -0.54 0.04 0.10 -0.04 1.80 1.35 1xsfA14 ARG 90 HG2 -0.23 -0.08 0.03 -0.04 1.67 1.35 1xsfA14 ARG 90 HG3 -0.06 0.25 0.21 -0.04 1.67 2.03 1xsfA14 ARG 90 HD2 -0.25 0.03 -0.49 -0.04 3.22 2.47 1xsfA14 ARG 90 HD3 -0.38 -0.08 -0.08 -0.04 3.22 2.65 1xsfA14 LEU 91 H -0.03 0.39 -0.51 -0.55 8.37 7.68 1xsfA14 LEU 91 HA -0.02 0.02 0.36 -0.75 4.35 3.96 1xsfA14 LEU 91 HB2 0.02 -0.03 0.11 -0.04 1.64 1.69 1xsfA14 LEU 91 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 1xsfA14 LEU 91 HG 0.01 0.41 0.17 -0.04 1.64 2.19 1xsfA14 LEU 91 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 1xsfA14 LEU 91 HD23 0.02 -0.00 0.06 -0.04 0.89 0.93 1xsfA14 ARG 92 H 0.01 0.26 -0.44 -0.55 8.46 7.74 1xsfA14 ARG 92 HA 0.02 0.12 0.58 -0.75 4.34 4.30 1xsfA14 ARG 92 HB2 0.01 -0.02 0.17 -0.04 1.90 2.02 1xsfA14 ARG 92 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1xsfA14 ARG 92 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 1xsfA14 ARG 92 HG3 0.02 0.33 0.19 -0.04 1.67 2.17 1xsfA14 ARG 92 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xsfA14 ARG 92 HD3 0.01 0.00 -0.15 -0.04 3.22 3.04 1xsfA14 GLN 93 H 0.02 0.32 0.10 -0.55 8.47 8.37 1xsfA14 GLN 93 HA 0.02 0.27 0.66 -0.75 4.36 4.55 1xsfA14 GLN 93 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 1xsfA14 GLN 93 HB3 -0.03 0.06 0.06 -0.04 2.02 2.06 1xsfA14 GLN 93 HG2 0.06 -0.18 -0.32 -0.04 2.40 1.93 1xsfA14 GLN 93 HG3 -0.10 0.03 -0.04 -0.04 2.39 2.23 1xsfA14 GLN 93 HE21 -0.31 0.03 -0.07 -0.04 6.97 6.58 1xsfA14 GLN 93 HE22 0.12 -0.05 -0.42 -0.04 7.69 7.30 1xsfA14 GLY 94 H 0.03 0.31 0.13 -0.55 8.43 8.36 1xsfA14 GLY 94 HA2 0.15 0.13 0.31 -0.51 4.01 4.10 1xsfA14 GLY 94 HA3 0.16 0.21 0.51 -0.51 4.01 4.38 1xsfA14 TRP 95 H 0.06 0.10 0.18 -0.55 7.97 7.76 1xsfA14 TRP 95 HA 0.68 -0.05 0.32 -0.75 4.62 4.81 1xsfA14 TRP 95 HB2 0.07 0.28 0.19 -0.04 3.23 3.73 1xsfA14 TRP 95 HB3 0.07 -0.03 0.19 -0.04 3.23 3.42 1xsfA14 TRP 95 HD1 0.03 0.23 -0.41 -0.04 7.22 7.03 1xsfA14 TRP 95 HE1 -0.04 0.06 -0.04 -0.04 10.20 10.15 1xsfA14 TRP 95 HE3 -0.67 -0.03 -0.03 -0.04 7.59 6.83 1xsfA14 TRP 95 HZ2 -0.20 0.02 -0.02 -0.04 7.44 7.20 1xsfA14 TRP 95 HZ3 -2.39 -0.05 -0.15 -0.04 7.13 4.50 1xsfA14 TRP 95 HH2 -0.95 -0.04 -0.01 -0.04 7.19 6.14 1xsfA14 GLY 96 H 0.23 0.07 -1.00 -0.55 8.43 7.18 1xsfA14 GLY 96 HA2 0.15 0.15 0.25 -0.51 4.01 4.05 1xsfA14 GLY 96 HA3 0.09 0.13 0.13 -0.51 4.01 3.85 1xsfA14 ALA 97 H 0.01 -0.04 -0.33 -0.55 8.40 7.49 1xsfA14 ALA 97 HA -0.19 0.12 0.37 -0.75 4.34 3.89 1xsfA14 ALA 97 HB3 -0.71 -0.01 -0.01 -0.04 1.41 0.64 1xsfA14 TRP 98 H 0.35 0.06 -0.58 -0.55 7.97 7.26 1xsfA14 TRP 98 HA 0.05 0.19 0.83 -0.75 4.62 4.94 1xsfA14 TRP 98 HB2 0.24 0.04 0.14 -0.04 3.23 3.62 1xsfA14 TRP 98 HB3 0.14 -0.12 -0.02 -0.04 3.23 3.19 1xsfA14 TRP 98 HD1 0.07 0.02 -0.05 -0.04 7.22 7.21 1xsfA14 TRP 98 HE1 -0.19 0.13 -0.03 -0.04 10.20 10.07 1xsfA14 TRP 98 HE3 0.17 -0.09 -0.02 -0.04 7.59 7.60 1xsfA14 TRP 98 HZ2 -0.52 -0.02 -0.02 -0.04 7.44 6.83 1xsfA14 TRP 98 HZ3 -0.05 -0.11 -0.12 -0.04 7.13 6.81 1xsfA14 TRP 98 HH2 -0.08 0.04 0.08 -0.04 7.19 7.19 1xsfA14 PRO 99 HA 0.10 0.23 0.24 -0.51 4.44 4.49 1xsfA14 PRO 99 HB2 0.05 -0.24 0.26 -0.04 2.28 2.30 1xsfA14 PRO 99 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 1xsfA14 PRO 99 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1xsfA14 PRO 99 HG3 0.02 0.18 0.01 -0.04 2.03 2.20 1xsfA14 PRO 99 HD2 0.11 -0.04 0.17 -0.04 3.68 3.88 1xsfA14 PRO 99 HD3 0.03 0.50 0.34 -0.04 3.65 4.48 1xsfA14 VAL 100 H 0.06 0.20 0.14 -0.55 8.24 8.09 1xsfA14 VAL 100 HA 0.03 0.14 0.30 -0.75 4.13 3.84 1xsfA14 VAL 100 HB 0.04 0.01 0.06 -0.04 2.12 2.18 1xsfA14 VAL 100 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1xsfA14 VAL 100 HG23 0.02 0.01 0.06 -0.04 0.95 1.01 1xsfA14 CYS 101 H 0.11 0.03 -0.38 -0.55 8.50 7.71 1xsfA14 CYS 101 HA 0.03 0.17 0.22 -0.75 4.58 4.24 1xsfA14 CYS 101 HB2 0.19 -0.02 -0.02 -0.04 2.97 3.08 1xsfA14 CYS 101 HB3 0.07 -0.00 0.09 -0.04 2.97 3.08 1xsfA14 ALA 102 H 0.15 0.22 -0.42 -0.55 8.40 7.81 1xsfA14 ALA 102 HA -0.11 0.03 0.36 -0.75 4.34 3.87 1xsfA14 ALA 102 HB3 0.22 0.04 0.14 -0.04 1.41 1.77 1xsfA14 ALA 103 H 0.01 0.38 -0.17 -0.55 8.40 8.08 1xsfA14 ALA 103 HA -0.11 0.01 0.40 -0.75 4.34 3.89 1xsfA14 ALA 103 HB3 -0.02 0.05 0.08 -0.04 1.41 1.47 1xsfA14 ARG 104 H -0.04 0.30 -0.39 -0.55 8.46 7.77 1xsfA14 ARG 104 HA -0.06 0.06 0.45 -0.75 4.34 4.04 1xsfA14 ARG 104 HB2 -0.02 0.04 0.09 -0.04 1.90 1.97 1xsfA14 ARG 104 HB3 -0.03 0.07 0.09 -0.04 1.80 1.88 1xsfA14 ARG 104 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.53 1xsfA14 ARG 104 HG3 -0.03 0.01 -0.18 -0.04 1.67 1.43 1xsfA14 ARG 104 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 1xsfA14 ARG 104 HD3 -0.03 0.02 0.09 -0.04 3.22 3.25 1xsfA14 ALA 105 H -0.13 0.27 -0.32 -0.55 8.40 7.67 1xsfA14 ALA 105 HA -0.11 0.06 0.41 -0.75 4.34 3.94 1xsfA14 ALA 105 HB3 -0.18 -0.07 0.10 -0.04 1.41 1.22 1xsfA14 GLY 106 H -0.28 0.38 -0.15 -0.55 8.43 7.83 1xsfA14 GLY 106 HA2 -0.28 0.07 0.26 -0.51 4.01 3.55 1xsfA14 GLY 106 HA3 -0.34 0.11 0.93 -0.51 4.01 4.21 1xsfA14 ALA 107 H -0.40 0.19 0.12 -0.55 8.40 7.76 1xsfA14 ALA 107 HA -1.68 -0.06 0.37 -0.75 4.34 2.21 1xsfA14 ALA 107 HB3 -0.25 -0.02 -0.16 -0.04 1.41 0.94 1xsfA14 ARG 108 H -1.46 0.02 0.00 -0.55 8.46 6.47 1xsfA14 ARG 108 HA -0.19 0.28 0.70 -0.75 4.34 4.38 1xsfA14 ARG 108 HB2 0.38 -0.04 0.02 -0.04 1.90 2.21 1xsfA14 ARG 108 HB3 0.04 0.01 0.01 -0.04 1.80 1.83 1xsfA14 ARG 108 HG2 -0.23 0.06 -0.21 -0.04 1.67 1.25 1xsfA14 ARG 108 HG3 -0.75 0.13 -0.25 -0.04 1.67 0.76 1xsfA14 ARG 108 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.04 1xsfA14 ARG 108 HD3 0.28 -0.07 -0.03 -0.04 3.22 3.35