============================================================================= 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 2.830 35.207 -18.598 -99.200 -91.000 TRP 31 1.040 10.265 2.037 -0.998 -99.200 -91.000 TRP6 31 1.020 9.737 2.453 1.247 -99.200 -91.000 TRP 43 1.040 5.349 -6.478 -4.000 -99.200 -91.000 TRP6 43 1.020 6.223 -4.302 -3.743 -99.200 -91.000 TYR 51 0.840 -1.114 -1.192 9.516 -99.200 -91.000 TYR 52 0.840 -5.351 -2.002 2.674 -99.200 -91.000 PHE 57 1.000 2.508 2.662 2.693 -99.200 -91.000 TRP 62 1.040 -2.505 3.464 -0.817 -99.200 -91.000 TRP6 62 1.020 -0.669 2.434 -1.892 -99.200 -91.000 TYR 70 0.840 0.632 6.757 -6.944 -99.200 -91.000 TRP 95 1.040 14.109 4.930 5.482 -99.200 -91.000 TRP6 95 1.020 13.777 3.691 3.517 -99.200 -91.000 TRP 98 1.040 7.591 1.123 5.536 -99.200 -91.000 TRP6 98 1.020 7.464 3.380 4.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA19 ASN 1 HA -0.00 -0.08 0.17 -0.75 4.76 4.09 1xsfA19 ASN 1 HB2 -0.00 0.00 0.04 -0.04 2.88 2.88 1xsfA19 ASN 1 HB3 -0.00 -0.05 -0.12 -0.04 2.79 2.57 1xsfA19 ASN 1 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 1xsfA19 ASN 1 HD22 -0.00 0.01 0.00 -0.04 7.74 7.70 1xsfA19 VAL 2 H -0.01 0.13 -0.07 -0.55 8.24 7.75 1xsfA19 VAL 2 HA -0.01 0.21 0.94 -0.75 4.13 4.52 1xsfA19 VAL 2 HB -0.01 -0.04 0.16 -0.04 2.12 2.18 1xsfA19 VAL 2 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 1xsfA19 VAL 2 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1xsfA19 VAL 3 H -0.00 0.21 -0.19 -0.55 8.24 7.71 1xsfA19 VAL 3 HA -0.01 -0.06 0.35 -0.75 4.13 3.66 1xsfA19 VAL 3 HB -0.00 0.01 0.07 -0.04 2.12 2.15 1xsfA19 VAL 3 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.93 1xsfA19 VAL 3 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1xsfA19 VAL 4 H -0.01 0.03 0.18 -0.55 8.24 7.90 1xsfA19 VAL 4 HA -0.03 0.15 0.66 -0.75 4.13 4.16 1xsfA19 VAL 4 HB -0.01 -0.04 0.01 -0.04 2.12 2.03 1xsfA19 VAL 4 HG13 -0.04 0.03 0.00 -0.04 0.97 0.92 1xsfA19 VAL 4 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1xsfA19 THR 5 H -0.03 0.13 0.16 -0.55 8.28 7.99 1xsfA19 THR 5 HA 0.02 0.18 0.65 -0.75 4.39 4.49 1xsfA19 THR 5 HB 0.09 0.10 -0.06 -0.04 4.32 4.41 1xsfA19 THR 5 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 1xsfA19 PRO 6 HA 0.03 0.06 0.67 -0.51 4.44 4.68 1xsfA19 PRO 6 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1xsfA19 PRO 6 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1xsfA19 PRO 6 HG2 0.01 0.03 0.04 -0.04 2.03 2.08 1xsfA19 PRO 6 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1xsfA19 PRO 6 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 1xsfA19 PRO 6 HD3 0.02 0.31 0.34 -0.04 3.65 4.27 1xsfA19 ALA 7 H 0.03 0.13 0.16 -0.55 8.40 8.17 1xsfA19 ALA 7 HA 0.03 -0.05 0.38 -0.75 4.34 3.94 1xsfA19 ALA 7 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1xsfA19 HIS 8 H 0.12 0.07 -0.20 -0.55 8.41 7.85 1xsfA19 HIS 8 HA -0.00 0.19 0.46 -0.75 4.63 4.52 1xsfA19 HIS 8 HB2 -0.00 0.15 -0.06 -0.04 3.26 3.31 1xsfA19 HIS 8 HB3 -0.00 -0.07 -0.01 -0.04 3.20 3.08 1xsfA19 HIS 8 HD2 -0.00 0.01 0.01 -0.04 6.97 6.95 1xsfA19 HIS 8 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1xsfA19 GLU 9 H 0.04 -0.13 -0.42 -0.55 8.60 7.55 1xsfA19 GLU 9 HA 0.01 0.03 0.27 -0.75 4.29 3.84 1xsfA19 GLU 9 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1xsfA19 GLU 9 HB3 -0.00 -0.09 -0.10 -0.04 1.99 1.75 1xsfA19 GLU 9 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 1xsfA19 GLU 9 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1xsfA19 ALA 10 H -0.03 0.16 0.03 -0.55 8.40 8.01 1xsfA19 ALA 10 HA -0.05 0.17 0.84 -0.75 4.34 4.55 1xsfA19 ALA 10 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 1xsfA19 VAL 11 H -0.02 0.14 -0.31 -0.55 8.24 7.50 1xsfA19 VAL 11 HA -0.01 0.11 0.37 -0.75 4.13 3.84 1xsfA19 VAL 11 HB -0.01 -0.07 0.00 -0.04 2.12 2.00 1xsfA19 VAL 11 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.64 1xsfA19 VAL 11 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1xsfA19 VAL 12 H -0.02 -0.02 -0.18 -0.55 8.24 7.48 1xsfA19 VAL 12 HA -0.01 -0.10 0.29 -0.75 4.13 3.55 1xsfA19 VAL 12 HB -0.02 -0.05 -0.02 -0.04 2.12 1.99 1xsfA19 VAL 12 HG13 -0.01 0.07 -0.21 -0.04 0.97 0.77 1xsfA19 VAL 12 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1xsfA19 ARG 13 H -0.01 -0.04 -0.07 -0.55 8.46 7.78 1xsfA19 ARG 13 HA -0.01 -0.11 0.36 -0.75 4.34 3.82 1xsfA19 ARG 13 HB2 -0.01 0.11 -0.33 -0.04 1.90 1.63 1xsfA19 ARG 13 HB3 -0.01 0.10 0.01 -0.04 1.80 1.86 1xsfA19 ARG 13 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.54 1xsfA19 ARG 13 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.63 1xsfA19 ARG 13 HD2 -0.01 -0.08 0.10 -0.04 3.22 3.19 1xsfA19 ARG 13 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1xsfA19 VAL 14 H -0.01 0.03 0.10 -0.55 8.24 7.81 1xsfA19 VAL 14 HA -0.01 0.24 0.69 -0.75 4.13 4.29 1xsfA19 VAL 14 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 1xsfA19 VAL 14 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.90 1xsfA19 VAL 14 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.88 1xsfA19 GLY 15 H -0.01 0.17 -0.04 -0.55 8.43 8.00 1xsfA19 GLY 15 HA2 -0.02 0.05 0.51 -0.51 4.01 4.04 1xsfA19 GLY 15 HA3 -0.02 0.11 0.20 -0.51 4.01 3.80 1xsfA19 THR 16 H -0.02 0.13 0.02 -0.55 8.28 7.87 1xsfA19 THR 16 HA -0.02 0.10 0.51 -0.75 4.39 4.23 1xsfA19 THR 16 HB -0.02 0.02 0.02 -0.04 4.32 4.30 1xsfA19 THR 16 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 1xsfA19 LYS 17 H -0.03 -0.01 -0.26 -0.55 8.42 7.57 1xsfA19 LYS 17 HA -0.05 0.28 0.80 -0.75 4.32 4.60 1xsfA19 LYS 17 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 1xsfA19 LYS 17 HB3 -0.06 0.10 -0.02 -0.04 1.79 1.77 1xsfA19 LYS 17 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.35 1xsfA19 LYS 17 HG3 -0.04 0.10 -0.32 -0.04 1.46 1.17 1xsfA19 LYS 17 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.57 1xsfA19 LYS 17 HD3 -0.02 -0.22 -0.10 -0.04 1.68 1.29 1xsfA19 LYS 17 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1xsfA19 LYS 17 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1xsfA19 PRO 18 HA -0.03 -0.08 0.46 -0.51 4.44 4.28 1xsfA19 PRO 18 HB2 -0.04 0.03 0.10 -0.04 2.28 2.33 1xsfA19 PRO 18 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1xsfA19 PRO 18 HG2 -0.03 0.03 0.05 -0.04 2.03 2.03 1xsfA19 PRO 18 HG3 -0.03 0.11 0.01 -0.04 2.03 2.08 1xsfA19 PRO 18 HD2 -0.06 0.09 0.09 -0.04 3.68 3.76 1xsfA19 PRO 18 HD3 -0.04 0.28 -0.54 -0.04 3.65 3.31 1xsfA19 GLY 19 H -0.02 -0.01 0.22 -0.55 8.43 8.07 1xsfA19 GLY 19 HA2 -0.00 0.07 0.21 -0.51 4.01 3.77 1xsfA19 GLY 19 HA3 -0.04 0.23 0.72 -0.51 4.01 4.40 1xsfA19 THR 20 H -0.01 0.02 0.20 -0.55 8.28 7.94 1xsfA19 THR 20 HA -0.00 0.16 0.68 -0.75 4.39 4.47 1xsfA19 THR 20 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 1xsfA19 THR 20 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 1xsfA19 GLU 21 H 0.01 0.06 -0.07 -0.55 8.60 8.05 1xsfA19 GLU 21 HA 0.01 0.17 0.87 -0.75 4.29 4.59 1xsfA19 GLU 21 HB2 0.01 -0.03 0.04 -0.04 2.09 2.06 1xsfA19 GLU 21 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 1xsfA19 GLU 21 HG2 0.01 0.07 -0.07 -0.04 2.34 2.30 1xsfA19 GLU 21 HG3 0.00 -0.10 -0.29 -0.04 2.34 1.91 1xsfA19 VAL 22 H 0.03 0.11 0.02 -0.55 8.24 7.85 1xsfA19 VAL 22 HA 0.08 0.15 0.39 -0.75 4.13 4.00 1xsfA19 VAL 22 HB 0.03 -0.07 0.03 -0.04 2.12 2.06 1xsfA19 VAL 22 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1xsfA19 VAL 22 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1xsfA19 PRO 23 HA 0.02 0.08 0.36 -0.51 4.44 4.40 1xsfA19 PRO 23 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1xsfA19 PRO 23 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1xsfA19 PRO 23 HG2 0.08 0.02 0.08 -0.04 2.03 2.18 1xsfA19 PRO 23 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 1xsfA19 PRO 23 HD2 0.11 0.03 0.16 -0.04 3.68 3.94 1xsfA19 PRO 23 HD3 0.10 0.22 0.25 -0.04 3.65 4.18 1xsfA19 PRO 24 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 1xsfA19 PRO 24 HB2 0.02 0.04 -0.14 -0.04 2.28 2.16 1xsfA19 PRO 24 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xsfA19 PRO 24 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1xsfA19 PRO 24 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1xsfA19 PRO 24 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1xsfA19 PRO 24 HD3 0.01 0.19 0.15 -0.04 3.65 3.97 1xsfA19 VAL 25 H 0.02 0.11 0.14 -0.55 8.24 7.96 1xsfA19 VAL 25 HA 0.07 0.08 0.55 -0.75 4.13 4.07 1xsfA19 VAL 25 HB 0.05 0.04 0.06 -0.04 2.12 2.22 1xsfA19 VAL 25 HG13 0.02 0.03 0.10 -0.04 0.97 1.07 1xsfA19 VAL 25 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 1xsfA19 ILE 26 H 0.09 0.16 0.18 -0.55 8.25 8.13 1xsfA19 ILE 26 HA 0.04 0.23 0.77 -0.75 4.18 4.47 1xsfA19 ILE 26 HB 0.07 -0.06 0.14 -0.04 1.89 2.00 1xsfA19 ILE 26 HG12 0.05 0.10 0.00 -0.04 1.49 1.60 1xsfA19 ILE 26 HG13 0.04 0.04 0.00 -0.04 1.21 1.25 1xsfA19 ILE 26 HG23 0.04 0.02 -0.06 -0.04 0.93 0.88 1xsfA19 ILE 26 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 1xsfA19 ASP 27 H 0.13 0.10 0.06 -0.55 8.40 8.15 1xsfA19 ASP 27 HA 0.02 0.28 0.83 -0.75 4.63 5.00 1xsfA19 ASP 27 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1xsfA19 ASP 27 HB3 -0.03 0.05 0.19 -0.04 2.70 2.86 1xsfA19 GLY 28 H 0.14 0.27 -0.30 -0.55 8.43 8.00 1xsfA19 GLY 28 HA2 0.63 0.11 0.52 -0.51 4.01 4.76 1xsfA19 GLY 28 HA3 0.29 0.11 0.26 -0.51 4.01 4.15 1xsfA19 SER 29 H 0.05 0.10 -0.61 -0.55 8.46 7.46 1xsfA19 SER 29 HA 0.08 0.11 0.54 -0.75 4.49 4.47 1xsfA19 SER 29 HB2 -0.03 0.08 0.03 -0.04 3.95 3.99 1xsfA19 SER 29 HB3 -0.00 0.10 0.03 -0.04 3.93 4.02 1xsfA19 ILE 30 H -0.14 0.26 -0.21 -0.55 8.25 7.62 1xsfA19 ILE 30 HA -0.22 0.25 0.45 -0.75 4.18 3.91 1xsfA19 ILE 30 HB -0.68 -0.06 -0.10 -0.04 1.89 1.01 1xsfA19 ILE 30 HG12 -0.25 0.25 0.24 -0.04 1.49 1.69 1xsfA19 ILE 30 HG13 -0.15 0.01 0.03 -0.04 1.21 1.06 1xsfA19 ILE 30 HG23 -0.82 0.04 -0.43 -0.04 0.93 -0.31 1xsfA19 ILE 30 HD13 -0.20 0.04 0.01 -0.04 0.88 0.69 1xsfA19 TRP 31 H -0.09 0.11 -0.39 -0.55 7.97 7.06 1xsfA19 TRP 31 HA -0.10 0.09 0.29 -0.75 4.62 4.14 1xsfA19 TRP 31 HB2 0.16 0.01 0.14 -0.04 3.23 3.50 1xsfA19 TRP 31 HB3 0.13 -0.03 -0.02 -0.04 3.23 3.27 1xsfA19 TRP 31 HD1 0.01 -0.17 -0.16 -0.04 7.22 6.86 1xsfA19 TRP 31 HE1 -0.18 0.02 -0.12 -0.04 10.20 9.87 1xsfA19 TRP 31 HE3 -0.49 -0.02 -0.05 -0.04 7.59 6.99 1xsfA19 TRP 31 HZ2 -0.87 0.07 -0.15 -0.04 7.44 6.44 1xsfA19 TRP 31 HZ3 -3.16 0.00 -0.06 -0.04 7.13 3.88 1xsfA19 TRP 31 HH2 -2.50 -0.06 -0.00 -0.04 7.19 4.58 1xsfA19 ASP 32 H 0.29 0.50 -0.31 -0.55 8.40 8.33 1xsfA19 ASP 32 HA 0.37 0.00 0.50 -0.75 4.63 4.74 1xsfA19 ASP 32 HB2 0.47 -0.03 0.08 -0.04 2.71 3.19 1xsfA19 ASP 32 HB3 0.21 0.10 0.14 -0.04 2.70 3.11 1xsfA19 ALA 33 H 0.06 0.52 -0.27 -0.55 8.40 8.16 1xsfA19 ALA 33 HA 0.03 0.07 0.52 -0.75 4.34 4.21 1xsfA19 ALA 33 HB3 -0.04 0.05 0.09 -0.04 1.41 1.46 1xsfA19 ILE 34 H 0.01 0.53 -0.29 -0.55 8.25 7.95 1xsfA19 ILE 34 HA 0.04 0.03 0.50 -0.75 4.18 4.01 1xsfA19 ILE 34 HB 0.12 0.08 0.11 -0.04 1.89 2.16 1xsfA19 ILE 34 HG12 0.06 -0.20 -0.40 -0.04 1.49 0.91 1xsfA19 ILE 34 HG13 -0.09 0.32 -0.06 -0.04 1.21 1.34 1xsfA19 ILE 34 HG23 0.23 -0.03 -0.15 -0.04 0.93 0.94 1xsfA19 ILE 34 HD13 -0.15 -0.04 -0.16 -0.04 0.88 0.49 1xsfA19 ALA 35 H -0.03 0.51 -0.26 -0.55 8.40 8.07 1xsfA19 ALA 35 HA -0.22 0.33 0.58 -0.75 4.34 4.28 1xsfA19 ALA 35 HB3 -0.64 -0.01 0.02 -0.04 1.41 0.74 1xsfA19 GLY 36 H -0.01 0.48 -0.50 -0.55 8.43 7.86 1xsfA19 GLY 36 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 1xsfA19 GLY 36 HA3 0.02 0.12 0.23 -0.51 4.01 3.87 1xsfA19 CYS 37 H 0.00 0.12 -0.99 -0.55 8.50 7.09 1xsfA19 CYS 37 HA 0.02 0.15 0.63 -0.75 4.58 4.63 1xsfA19 CYS 37 HB2 0.02 0.12 0.07 -0.04 2.97 3.13 1xsfA19 CYS 37 HB3 0.05 0.09 0.30 -0.04 2.97 3.38 1xsfA19 GLU 38 H 0.04 0.54 0.17 -0.55 8.60 8.81 1xsfA19 GLU 38 HA 0.03 0.16 0.51 -0.75 4.29 4.25 1xsfA19 GLU 38 HB2 0.10 0.05 0.05 -0.04 2.09 2.26 1xsfA19 GLU 38 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.00 1xsfA19 GLU 38 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 1xsfA19 GLU 38 HG3 0.12 -0.07 0.00 -0.04 2.34 2.35 1xsfA19 ALA 39 H -0.02 0.20 0.06 -0.55 8.40 8.10 1xsfA19 ALA 39 HA -0.02 0.08 0.46 -0.75 4.34 4.12 1xsfA19 ALA 39 HB3 -0.12 0.06 0.25 -0.04 1.41 1.56 1xsfA19 GLY 40 H -0.01 0.12 -0.58 -0.55 8.43 7.41 1xsfA19 GLY 40 HA2 0.01 0.17 0.14 -0.51 4.01 3.82 1xsfA19 GLY 40 HA3 0.01 0.09 0.50 -0.51 4.01 4.09 1xsfA19 GLY 41 H -0.04 0.44 -0.19 -0.55 8.43 8.10 1xsfA19 GLY 41 HA2 -0.01 -0.08 -0.05 -0.51 4.01 3.37 1xsfA19 GLY 41 HA3 0.06 0.15 0.55 -0.51 4.01 4.26 1xsfA19 ASN 42 H -0.14 0.17 -0.06 -0.55 8.53 7.95 1xsfA19 ASN 42 HA 0.19 0.11 0.65 -0.75 4.76 4.96 1xsfA19 ASN 42 HB2 0.05 0.25 -0.32 -0.04 2.88 2.82 1xsfA19 ASN 42 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 1xsfA19 ASN 42 HD21 0.04 0.13 -0.06 -0.04 7.03 7.10 1xsfA19 ASN 42 HD22 0.05 0.02 -0.10 -0.04 7.74 7.67 1xsfA19 TRP 43 H 0.44 0.28 0.14 -0.55 7.97 8.28 1xsfA19 TRP 43 HA 0.06 0.07 0.57 -0.75 4.62 4.56 1xsfA19 TRP 43 HB2 0.03 0.07 0.04 -0.04 3.23 3.33 1xsfA19 TRP 43 HB3 0.04 0.17 0.01 -0.04 3.23 3.41 1xsfA19 TRP 43 HD1 0.05 0.04 -0.08 -0.04 7.22 7.19 1xsfA19 TRP 43 HE1 0.06 0.09 -0.10 -0.04 10.20 10.21 1xsfA19 TRP 43 HE3 0.09 0.15 -0.14 -0.04 7.59 7.64 1xsfA19 TRP 43 HZ2 0.10 0.04 -0.07 -0.04 7.44 7.47 1xsfA19 TRP 43 HZ3 0.09 0.03 -0.03 -0.04 7.13 7.18 1xsfA19 TRP 43 HH2 0.16 0.00 -0.18 -0.04 7.19 7.13 1xsfA19 ALA 44 H 0.18 -0.01 -0.07 -0.55 8.40 7.96 1xsfA19 ALA 44 HA 0.07 0.31 0.90 -0.75 4.34 4.87 1xsfA19 ALA 44 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1xsfA19 ILE 45 H 0.06 -0.01 -0.38 -0.55 8.25 7.36 1xsfA19 ILE 45 HA 0.03 0.14 0.46 -0.75 4.18 4.06 1xsfA19 ILE 45 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 1xsfA19 ILE 45 HG12 0.01 -0.09 -0.14 -0.04 1.49 1.22 1xsfA19 ILE 45 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 1xsfA19 ILE 45 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1xsfA19 ILE 45 HD13 0.00 0.04 -0.01 -0.04 0.88 0.88 1xsfA19 ASN 46 H 0.02 0.26 0.05 -0.55 8.53 8.32 1xsfA19 ASN 46 HA 0.05 0.08 0.83 -0.75 4.76 4.97 1xsfA19 ASN 46 HB2 0.04 0.09 0.08 -0.04 2.88 3.04 1xsfA19 ASN 46 HB3 0.04 -0.01 0.11 -0.04 2.79 2.89 1xsfA19 ASN 46 HD21 0.10 0.46 -0.07 -0.04 7.03 7.48 1xsfA19 ASN 46 HD22 0.20 -0.14 -0.03 -0.04 7.74 7.73 1xsfA19 THR 47 H -0.02 0.23 0.00 -0.55 8.28 7.95 1xsfA19 THR 47 HA -0.02 0.18 0.47 -0.75 4.39 4.27 1xsfA19 THR 47 HB -0.06 0.05 0.03 -0.04 4.32 4.30 1xsfA19 THR 47 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 1xsfA19 GLY 48 H -0.04 -0.01 -0.26 -0.55 8.43 7.57 1xsfA19 GLY 48 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.70 1xsfA19 GLY 48 HA3 -0.04 0.23 0.40 -0.51 4.01 4.09 1xsfA19 ASN 49 H -0.15 0.01 -0.08 -0.55 8.53 7.76 1xsfA19 ASN 49 HA -0.17 0.32 0.72 -0.75 4.76 4.87 1xsfA19 ASN 49 HB2 -0.42 0.05 0.11 -0.04 2.88 2.58 1xsfA19 ASN 49 HB3 -0.22 0.11 -0.11 -0.04 2.79 2.53 1xsfA19 ASN 49 HD21 -0.56 0.06 -0.04 -0.04 7.03 6.45 1xsfA19 ASN 49 HD22 -0.38 0.04 -0.11 -0.04 7.74 7.25 1xsfA19 GLY 50 H -0.16 0.08 -0.27 -0.55 8.43 7.52 1xsfA19 GLY 50 HA2 -0.14 0.05 0.28 -0.51 4.01 3.68 1xsfA19 GLY 50 HA3 -0.02 0.20 0.65 -0.51 4.01 4.32 1xsfA19 TYR 51 H -0.24 0.01 -0.38 -0.55 8.29 7.14 1xsfA19 TYR 51 HA -0.56 0.10 0.72 -0.75 4.56 4.08 1xsfA19 TYR 51 HB2 -0.14 0.02 -0.28 -0.04 3.06 2.62 1xsfA19 TYR 51 HB3 -0.12 0.03 -0.65 -0.04 2.98 2.20 1xsfA19 TYR 51 HD2 -0.12 -0.02 -0.68 -0.04 7.15 6.28 1xsfA19 TYR 51 HE2 -0.06 0.04 -0.00 -0.04 6.85 6.79 1xsfA19 TYR 52 H -0.20 0.55 0.12 -0.55 8.29 8.21 1xsfA19 TYR 52 HA -0.07 0.21 0.89 -0.75 4.56 4.83 1xsfA19 TYR 52 HB2 -0.41 -0.02 0.09 -0.04 3.06 2.68 1xsfA19 TYR 52 HB3 -0.22 -0.04 0.09 -0.04 2.98 2.77 1xsfA19 TYR 52 HD2 -0.28 0.05 -0.05 -0.04 7.15 6.82 1xsfA19 TYR 52 HE2 -0.11 0.01 -0.01 -0.04 6.85 6.70 1xsfA19 GLY 53 H 0.08 0.19 0.10 -0.55 8.43 8.25 1xsfA19 GLY 53 HA2 -0.00 0.04 0.11 -0.51 4.01 3.65 1xsfA19 GLY 53 HA3 0.03 -0.09 0.14 -0.51 4.01 3.58 1xsfA19 GLY 54 H -0.18 0.73 0.45 -0.55 8.43 8.89 1xsfA19 GLY 54 HA2 -1.34 -0.04 0.24 -0.51 4.01 2.36 1xsfA19 GLY 54 HA3 -0.26 0.14 0.72 -0.51 4.01 4.09 1xsfA19 VAL 55 H -0.02 0.25 0.15 -0.55 8.24 8.07 1xsfA19 VAL 55 HA 0.00 0.14 0.44 -0.75 4.13 3.96 1xsfA19 VAL 55 HB 0.26 -0.00 0.03 -0.04 2.12 2.36 1xsfA19 VAL 55 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 1xsfA19 VAL 55 HG23 0.42 0.01 -0.02 -0.04 0.95 1.31 1xsfA19 GLN 56 H 0.12 0.17 -0.64 -0.55 8.47 7.58 1xsfA19 GLN 56 HA 0.12 0.52 0.14 -0.75 4.36 4.39 1xsfA19 GLN 56 HB2 0.06 0.01 -0.39 -0.04 2.15 1.80 1xsfA19 GLN 56 HB3 0.20 0.08 -0.30 -0.04 2.02 1.96 1xsfA19 GLN 56 HG2 0.08 0.00 -0.22 -0.04 2.40 2.22 1xsfA19 GLN 56 HG3 0.16 -0.04 -0.10 -0.04 2.39 2.37 1xsfA19 GLN 56 HE21 0.09 -0.07 -0.59 -0.04 6.97 6.36 1xsfA19 GLN 56 HE22 0.01 -0.08 -0.58 -0.04 7.69 6.99 1xsfA19 PHE 57 H 0.40 0.09 -0.08 -0.55 8.34 8.20 1xsfA19 PHE 57 HA -0.17 0.31 0.96 -0.75 4.62 4.96 1xsfA19 PHE 57 HB2 -0.29 -0.15 0.12 -0.04 3.15 2.80 1xsfA19 PHE 57 HB3 -0.13 0.15 -0.09 -0.04 3.06 2.95 1xsfA19 PHE 57 HD2 0.13 -0.06 -0.23 -0.04 7.28 7.08 1xsfA19 PHE 57 HE2 0.22 0.04 -0.19 -0.04 7.38 7.42 1xsfA19 PHE 57 HZ 0.12 -0.02 -0.17 -0.04 7.32 7.21 1xsfA19 ASP 58 H -0.39 0.14 0.14 -0.55 8.40 7.74 1xsfA19 ASP 58 HA -0.36 0.17 0.29 -0.75 4.63 3.97 1xsfA19 ASP 58 HB2 -0.22 0.02 0.15 -0.04 2.71 2.61 1xsfA19 ASP 58 HB3 -1.46 0.14 0.07 -0.04 2.70 1.41 1xsfA19 GLN 59 H -0.13 0.69 0.38 -0.55 8.47 8.87 1xsfA19 GLN 59 HA 0.22 0.06 0.51 -0.75 4.36 4.40 1xsfA19 GLN 59 HB2 0.29 0.08 0.22 -0.04 2.15 2.70 1xsfA19 GLN 59 HB3 0.09 -0.03 0.22 -0.04 2.02 2.25 1xsfA19 GLN 59 HG2 0.14 0.03 0.03 -0.04 2.40 2.56 1xsfA19 GLN 59 HG3 0.14 -0.03 -0.13 -0.04 2.39 2.33 1xsfA19 GLN 59 HE21 0.20 -0.20 0.19 -0.04 6.97 7.12 1xsfA19 GLN 59 HE22 -0.06 0.70 0.33 -0.04 7.69 8.61 1xsfA19 GLY 60 H -0.00 0.10 -0.11 -0.55 8.43 7.87 1xsfA19 GLY 60 HA2 0.06 0.15 0.32 -0.51 4.01 4.03 1xsfA19 GLY 60 HA3 0.02 0.10 0.29 -0.51 4.01 3.91 1xsfA19 THR 61 H -0.01 0.05 -0.13 -0.55 8.28 7.64 1xsfA19 THR 61 HA 0.05 0.13 0.45 -0.75 4.39 4.26 1xsfA19 THR 61 HB 0.15 -0.02 0.06 -0.04 4.32 4.47 1xsfA19 THR 61 HG23 0.13 0.02 -0.09 -0.04 1.22 1.25 1xsfA19 TRP 62 H 0.11 0.49 -0.27 -0.55 7.97 7.75 1xsfA19 TRP 62 HA -0.06 0.04 0.35 -0.75 4.62 4.19 1xsfA19 TRP 62 HB2 -0.58 0.05 0.03 -0.04 3.23 2.69 1xsfA19 TRP 62 HB3 -0.13 0.16 0.18 -0.04 3.23 3.40 1xsfA19 TRP 62 HD1 -0.03 0.10 -0.26 -0.04 7.22 6.99 1xsfA19 TRP 62 HE1 0.01 0.46 -0.53 -0.04 10.20 10.10 1xsfA19 TRP 62 HE3 -0.83 -0.00 -0.04 -0.04 7.59 6.68 1xsfA19 TRP 62 HZ2 0.06 0.17 -0.20 -0.04 7.44 7.43 1xsfA19 TRP 62 HZ3 0.10 -0.04 0.05 -0.04 7.13 7.20 1xsfA19 TRP 62 HH2 0.02 -0.04 -0.22 -0.04 7.19 6.91 1xsfA19 GLU 63 H 0.23 0.61 -0.16 -0.55 8.60 8.73 1xsfA19 GLU 63 HA 0.08 -0.16 0.44 -0.75 4.29 3.90 1xsfA19 GLU 63 HB2 0.17 0.04 0.17 -0.04 2.09 2.43 1xsfA19 GLU 63 HB3 0.09 0.13 0.22 -0.04 1.99 2.39 1xsfA19 GLU 63 HG2 0.04 0.04 -0.15 -0.04 2.34 2.24 1xsfA19 GLU 63 HG3 0.07 -0.06 0.07 -0.04 2.34 2.38 1xsfA19 ALA 64 H 0.05 0.35 -0.31 -0.55 8.40 7.94 1xsfA19 ALA 64 HA 0.01 0.04 0.34 -0.75 4.34 3.97 1xsfA19 ALA 64 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1xsfA19 ASN 65 H -0.00 0.44 -0.11 -0.55 8.53 8.32 1xsfA19 ASN 65 HA -0.02 0.12 0.63 -0.75 4.76 4.73 1xsfA19 ASN 65 HB2 -0.06 -0.01 0.07 -0.04 2.88 2.84 1xsfA19 ASN 65 HB3 -0.05 -0.01 0.17 -0.04 2.79 2.86 1xsfA19 ASN 65 HD21 0.13 0.41 0.08 -0.04 7.03 7.60 1xsfA19 ASN 65 HD22 0.06 -0.15 -0.01 -0.04 7.74 7.60 1xsfA19 GLY 66 H -0.09 0.09 -0.64 -0.55 8.43 7.24 1xsfA19 GLY 66 HA2 -0.07 0.06 0.30 -0.51 4.01 3.80 1xsfA19 GLY 66 HA3 -0.07 0.16 0.52 -0.51 4.01 4.11 1xsfA19 GLY 67 H -0.38 0.45 0.16 -0.55 8.43 8.11 1xsfA19 GLY 67 HA2 -0.32 0.13 0.41 -0.51 4.01 3.73 1xsfA19 GLY 67 HA3 -2.19 0.01 0.19 -0.51 4.01 1.52 1xsfA19 LEU 68 H -0.01 0.12 -0.23 -0.55 8.37 7.71 1xsfA19 LEU 68 HA 0.35 0.04 -0.54 -0.75 4.35 3.44 1xsfA19 LEU 68 HB2 0.05 0.05 -0.02 -0.04 1.64 1.68 1xsfA19 LEU 68 HB3 0.08 0.05 -0.03 -0.04 1.64 1.70 1xsfA19 LEU 68 HG 0.24 -0.02 0.11 -0.04 1.64 1.92 1xsfA19 LEU 68 HD13 0.19 -0.01 0.04 -0.04 0.93 1.11 1xsfA19 LEU 68 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 1xsfA19 ARG 69 H -0.10 0.17 -0.66 -0.55 8.46 7.32 1xsfA19 ARG 69 HA -0.09 0.07 0.38 -0.75 4.34 3.95 1xsfA19 ARG 69 HB2 -0.30 0.04 -0.03 -0.04 1.90 1.57 1xsfA19 ARG 69 HB3 -0.20 -0.03 0.01 -0.04 1.80 1.54 1xsfA19 ARG 69 HG2 -0.43 0.33 0.04 -0.04 1.67 1.56 1xsfA19 ARG 69 HG3 -1.35 -0.04 -0.12 -0.04 1.67 0.12 1xsfA19 ARG 69 HD2 -0.81 -0.00 0.02 -0.04 3.22 2.39 1xsfA19 ARG 69 HD3 -0.60 0.05 -0.04 -0.04 3.22 2.59 1xsfA19 TYR 70 H -0.02 0.33 -0.29 -0.55 8.29 7.75 1xsfA19 TYR 70 HA 0.04 0.11 0.55 -0.75 4.56 4.50 1xsfA19 TYR 70 HB2 0.12 0.16 0.11 -0.04 3.06 3.40 1xsfA19 TYR 70 HB3 0.09 -0.19 0.08 -0.04 2.98 2.92 1xsfA19 TYR 70 HD2 -0.18 -0.04 0.11 -0.04 7.15 7.00 1xsfA19 TYR 70 HE2 -0.15 0.07 -0.05 -0.04 6.85 6.67 1xsfA19 ALA 71 H 0.33 0.36 -0.28 -0.55 8.40 8.26 1xsfA19 ALA 71 HA 0.14 0.15 0.30 -0.75 4.34 4.17 1xsfA19 ALA 71 HB3 0.18 0.04 -0.08 -0.04 1.41 1.50 1xsfA19 PRO 72 HA 0.24 -0.06 0.33 -0.51 4.44 4.44 1xsfA19 PRO 72 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.18 1xsfA19 PRO 72 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 1xsfA19 PRO 72 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1xsfA19 PRO 72 HG3 0.04 0.09 0.08 -0.04 2.03 2.21 1xsfA19 PRO 72 HD2 0.04 0.08 0.15 -0.04 3.68 3.90 1xsfA19 PRO 72 HD3 0.08 0.38 0.16 -0.04 3.65 4.22 1xsfA19 ARG 73 H -0.08 0.14 -1.00 -0.55 8.46 6.97 1xsfA19 ARG 73 HA -0.91 0.11 0.60 -0.75 4.34 3.39 1xsfA19 ARG 73 HB2 -1.17 -0.07 0.02 -0.04 1.90 0.64 1xsfA19 ARG 73 HB3 -0.58 0.13 -0.20 -0.04 1.80 1.12 1xsfA19 ARG 73 HG2 -0.24 0.02 -0.05 -0.04 1.67 1.36 1xsfA19 ARG 73 HG3 -0.36 -0.20 -0.18 -0.04 1.67 0.89 1xsfA19 ARG 73 HD2 -0.26 0.04 -0.11 -0.04 3.22 2.85 1xsfA19 ARG 73 HD3 -0.17 0.07 -0.10 -0.04 3.22 2.99 1xsfA19 ALA 74 H -1.35 0.18 0.07 -0.55 8.40 6.76 1xsfA19 ALA 74 HA -1.55 0.09 0.33 -0.75 4.34 2.45 1xsfA19 ALA 74 HB3 -0.76 0.01 0.03 -0.04 1.41 0.65 1xsfA19 ASP 75 H -0.38 -0.04 -0.35 -0.55 8.40 7.08 1xsfA19 ASP 75 HA 0.01 0.66 0.54 -0.75 4.63 5.08 1xsfA19 ASP 75 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 1xsfA19 ASP 75 HB3 0.01 -0.26 0.02 -0.04 2.70 2.42 1xsfA19 LEU 76 H -0.20 0.17 -0.54 -0.55 8.37 7.24 1xsfA19 LEU 76 HA -0.03 0.14 0.79 -0.75 4.35 4.49 1xsfA19 LEU 76 HB2 -0.10 -0.09 -0.00 -0.04 1.64 1.41 1xsfA19 LEU 76 HB3 -0.07 0.07 0.05 -0.04 1.64 1.65 1xsfA19 LEU 76 HG 0.02 0.06 -0.10 -0.04 1.64 1.57 1xsfA19 LEU 76 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 1xsfA19 LEU 76 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1xsfA19 ALA 77 H -0.04 0.12 -0.12 -0.55 8.40 7.81 1xsfA19 ALA 77 HA 0.13 0.12 0.57 -0.75 4.34 4.40 1xsfA19 ALA 77 HB3 0.36 -0.03 -0.02 -0.04 1.41 1.68 1xsfA19 THR 78 H 0.08 0.06 0.13 -0.55 8.28 8.00 1xsfA19 THR 78 HA -0.02 0.31 0.77 -0.75 4.39 4.70 1xsfA19 THR 78 HB -0.18 -0.10 0.19 -0.04 4.32 4.18 1xsfA19 THR 78 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 1xsfA19 ARG 79 H -0.53 0.22 0.13 -0.55 8.46 7.72 1xsfA19 ARG 79 HA -1.13 0.08 0.29 -0.75 4.34 2.82 1xsfA19 ARG 79 HB2 -0.46 -0.02 0.15 -0.04 1.90 1.53 1xsfA19 ARG 79 HB3 -0.49 0.03 -0.00 -0.04 1.80 1.30 1xsfA19 ARG 79 HG2 -3.44 0.01 0.02 -0.04 1.67 -1.78 1xsfA19 ARG 79 HG3 -1.35 -0.00 0.10 -0.04 1.67 0.38 1xsfA19 ARG 79 HD2 -0.41 0.04 0.02 -0.04 3.22 2.83 1xsfA19 ARG 79 HD3 -0.30 0.00 -0.01 -0.04 3.22 2.87 1xsfA19 GLU 80 H -0.17 0.10 -0.12 -0.55 8.60 7.87 1xsfA19 GLU 80 HA -0.04 0.05 0.27 -0.75 4.29 3.83 1xsfA19 GLU 80 HB2 -0.02 0.15 -0.08 -0.04 2.09 2.10 1xsfA19 GLU 80 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 1xsfA19 GLU 80 HG2 -0.04 -0.23 0.01 -0.04 2.34 2.03 1xsfA19 GLU 80 HG3 -0.02 0.13 0.00 -0.04 2.34 2.41 1xsfA19 GLU 81 H -0.00 0.03 -0.22 -0.55 8.60 7.86 1xsfA19 GLU 81 HA -0.31 0.13 0.47 -0.75 4.29 3.82 1xsfA19 GLU 81 HB2 0.18 -0.02 0.12 -0.04 2.09 2.33 1xsfA19 GLU 81 HB3 0.17 0.05 -0.03 -0.04 1.99 2.14 1xsfA19 GLU 81 HG2 0.24 0.22 0.07 -0.04 2.34 2.83 1xsfA19 GLU 81 HG3 0.23 0.07 0.07 -0.04 2.34 2.67 1xsfA19 GLN 82 H 0.20 0.67 -0.12 -0.55 8.47 8.68 1xsfA19 GLN 82 HA 0.63 0.01 0.36 -0.75 4.36 4.60 1xsfA19 GLN 82 HB2 0.66 0.06 0.07 -0.04 2.15 2.90 1xsfA19 GLN 82 HB3 0.53 -0.14 0.03 -0.04 2.02 2.40 1xsfA19 GLN 82 HG2 0.47 -0.09 0.03 -0.04 2.40 2.76 1xsfA19 GLN 82 HG3 0.45 0.25 -0.22 -0.04 2.39 2.83 1xsfA19 GLN 82 HE21 0.42 0.39 -0.08 -0.04 6.97 7.66 1xsfA19 GLN 82 HE22 0.39 -0.12 -0.24 -0.04 7.69 7.68 1xsfA19 ILE 83 H 0.05 0.71 -0.19 -0.55 8.25 8.27 1xsfA19 ILE 83 HA -0.65 -0.04 0.40 -0.75 4.18 3.13 1xsfA19 ILE 83 HB -0.01 0.19 0.14 -0.04 1.89 2.17 1xsfA19 ILE 83 HG12 0.43 -0.13 0.04 -0.04 1.49 1.79 1xsfA19 ILE 83 HG13 0.29 0.05 0.03 -0.04 1.21 1.54 1xsfA19 ILE 83 HG23 0.13 -0.03 -0.15 -0.04 0.93 0.84 1xsfA19 ILE 83 HD13 0.18 -0.04 -0.15 -0.04 0.88 0.82 1xsfA19 ALA 84 H -0.24 0.53 -0.17 -0.55 8.40 7.97 1xsfA19 ALA 84 HA -0.16 0.00 0.30 -0.75 4.34 3.73 1xsfA19 ALA 84 HB3 -0.43 0.06 0.14 -0.04 1.41 1.14 1xsfA19 VAL 85 H -0.49 0.50 -0.18 -0.55 8.24 7.51 1xsfA19 VAL 85 HA -0.27 0.15 0.40 -0.75 4.13 3.65 1xsfA19 VAL 85 HB -0.35 0.03 0.13 -0.04 2.12 1.89 1xsfA19 VAL 85 HG13 -0.39 -0.04 -0.10 -0.04 0.97 0.40 1xsfA19 VAL 85 HG23 -1.32 0.09 -0.02 -0.04 0.95 -0.33 1xsfA19 ALA 86 H -0.27 0.71 -0.01 -0.55 8.40 8.28 1xsfA19 ALA 86 HA -0.41 -0.04 0.43 -0.75 4.34 3.56 1xsfA19 ALA 86 HB3 -1.84 0.00 0.09 -0.04 1.41 -0.38 1xsfA19 GLU 87 H -0.36 0.50 -0.50 -0.55 8.60 7.69 1xsfA19 GLU 87 HA 0.02 -0.06 0.38 -0.75 4.29 3.87 1xsfA19 GLU 87 HB2 -0.11 0.38 0.23 -0.04 2.09 2.55 1xsfA19 GLU 87 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1xsfA19 GLU 87 HG2 -0.05 0.29 -0.11 -0.04 2.34 2.43 1xsfA19 GLU 87 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1xsfA19 VAL 88 H -0.10 0.46 -0.13 -0.55 8.24 7.91 1xsfA19 VAL 88 HA -0.03 0.06 0.46 -0.75 4.13 3.86 1xsfA19 VAL 88 HB -0.04 0.05 0.17 -0.04 2.12 2.27 1xsfA19 VAL 88 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.93 1xsfA19 VAL 88 HG23 -0.04 0.09 0.14 -0.04 0.95 1.10 1xsfA19 THR 89 H -0.03 0.38 -0.25 -0.55 8.28 7.83 1xsfA19 THR 89 HA 0.01 0.06 0.32 -0.75 4.39 4.03 1xsfA19 THR 89 HB 0.41 0.02 0.09 -0.04 4.32 4.80 1xsfA19 THR 89 HG23 -0.15 -0.03 -0.01 -0.04 1.22 0.99 1xsfA19 ARG 90 H 0.05 0.90 -0.00 -0.55 8.46 8.86 1xsfA19 ARG 90 HA 0.15 -0.22 0.42 -0.75 4.34 3.93 1xsfA19 ARG 90 HB2 -1.38 -0.11 0.11 -0.04 1.90 0.48 1xsfA19 ARG 90 HB3 -0.15 0.06 0.13 -0.04 1.80 1.80 1xsfA19 ARG 90 HG2 -0.01 0.12 0.17 -0.04 1.67 1.90 1xsfA19 ARG 90 HG3 -0.23 0.10 -0.13 -0.04 1.67 1.36 1xsfA19 ARG 90 HD2 -0.79 -0.02 -0.05 -0.04 3.22 2.32 1xsfA19 ARG 90 HD3 -0.82 -0.06 -0.04 -0.04 3.22 2.26 1xsfA19 LEU 91 H -0.05 0.42 -0.40 -0.55 8.37 7.79 1xsfA19 LEU 91 HA -0.06 0.03 0.28 -0.75 4.35 3.85 1xsfA19 LEU 91 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 1xsfA19 LEU 91 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 1xsfA19 LEU 91 HG -0.02 0.30 0.20 -0.04 1.64 2.08 1xsfA19 LEU 91 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1xsfA19 LEU 91 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1xsfA19 ARG 92 H -0.01 0.24 -0.36 -0.55 8.46 7.78 1xsfA19 ARG 92 HA 0.00 0.12 0.59 -0.75 4.34 4.30 1xsfA19 ARG 92 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.95 1xsfA19 ARG 92 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.79 1xsfA19 ARG 92 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 1xsfA19 ARG 92 HG3 -0.01 0.28 0.19 -0.04 1.67 2.09 1xsfA19 ARG 92 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.12 1xsfA19 ARG 92 HD3 -0.01 0.01 -0.12 -0.04 3.22 3.06 1xsfA19 GLN 93 H 0.01 0.26 0.03 -0.55 8.47 8.22 1xsfA19 GLN 93 HA 0.02 0.20 0.47 -0.75 4.36 4.30 1xsfA19 GLN 93 HB2 0.02 -0.02 0.02 -0.04 2.15 2.12 1xsfA19 GLN 93 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1xsfA19 GLN 93 HG2 0.05 0.39 0.21 -0.04 2.40 3.01 1xsfA19 GLN 93 HG3 0.10 -0.39 -0.10 -0.04 2.39 1.96 1xsfA19 GLN 93 HE21 0.16 0.05 -0.44 -0.04 6.97 6.70 1xsfA19 GLN 93 HE22 -0.65 -0.01 -0.08 -0.04 7.69 6.91 1xsfA19 GLY 94 H -0.01 0.42 0.15 -0.55 8.43 8.44 1xsfA19 GLY 94 HA2 0.07 0.10 0.34 -0.51 4.01 4.02 1xsfA19 GLY 94 HA3 0.18 0.17 0.55 -0.51 4.01 4.40 1xsfA19 TRP 95 H -0.00 0.11 0.17 -0.55 7.97 7.70 1xsfA19 TRP 95 HA 0.72 -0.09 0.35 -0.75 4.62 4.83 1xsfA19 TRP 95 HB2 0.09 0.22 0.13 -0.04 3.23 3.63 1xsfA19 TRP 95 HB3 0.16 -0.01 0.20 -0.04 3.23 3.54 1xsfA19 TRP 95 HD1 0.03 0.23 -0.51 -0.04 7.22 6.93 1xsfA19 TRP 95 HE1 -0.05 0.13 0.02 -0.04 10.20 10.25 1xsfA19 TRP 95 HE3 -0.51 -0.01 -0.01 -0.04 7.59 7.01 1xsfA19 TRP 95 HZ2 -0.24 0.15 0.01 -0.04 7.44 7.33 1xsfA19 TRP 95 HZ3 -1.89 -0.04 -0.15 -0.04 7.13 5.00 1xsfA19 TRP 95 HH2 -0.85 0.02 -0.02 -0.04 7.19 6.30 1xsfA19 GLY 96 H 0.20 0.03 -0.74 -0.55 8.43 7.38 1xsfA19 GLY 96 HA2 0.13 0.18 0.39 -0.51 4.01 4.20 1xsfA19 GLY 96 HA3 0.08 0.08 0.14 -0.51 4.01 3.79 1xsfA19 ALA 97 H -0.03 -0.05 -0.28 -0.55 8.40 7.49 1xsfA19 ALA 97 HA -0.18 0.17 0.63 -0.75 4.34 4.21 1xsfA19 ALA 97 HB3 -0.83 -0.02 0.00 -0.04 1.41 0.53 1xsfA19 TRP 98 H 0.31 -0.06 -0.35 -0.55 7.97 7.32 1xsfA19 TRP 98 HA 0.13 0.19 0.70 -0.75 4.62 4.88 1xsfA19 TRP 98 HB2 0.34 -0.02 0.16 -0.04 3.23 3.66 1xsfA19 TRP 98 HB3 0.23 -0.06 -0.04 -0.04 3.23 3.32 1xsfA19 TRP 98 HD1 0.19 0.07 -0.06 -0.04 7.22 7.37 1xsfA19 TRP 98 HE1 -0.04 0.19 -0.10 -0.04 10.20 10.21 1xsfA19 TRP 98 HE3 0.14 -0.12 0.05 -0.04 7.59 7.62 1xsfA19 TRP 98 HZ2 -1.58 -0.02 -0.04 -0.04 7.44 5.76 1xsfA19 TRP 98 HZ3 -0.14 -0.06 -0.14 -0.04 7.13 6.76 1xsfA19 TRP 98 HH2 -0.54 0.02 0.07 -0.04 7.19 6.69 1xsfA19 PRO 99 HA 0.12 0.23 0.17 -0.51 4.44 4.45 1xsfA19 PRO 99 HB2 0.08 -0.30 0.27 -0.04 2.28 2.28 1xsfA19 PRO 99 HB3 0.06 0.11 0.08 -0.04 2.02 2.23 1xsfA19 PRO 99 HG2 0.07 0.02 0.11 -0.04 2.03 2.20 1xsfA19 PRO 99 HG3 0.06 0.18 -0.01 -0.04 2.03 2.22 1xsfA19 PRO 99 HD2 0.16 -0.04 0.17 -0.04 3.68 3.93 1xsfA19 PRO 99 HD3 0.11 0.50 0.44 -0.04 3.65 4.65 1xsfA19 VAL 100 H 0.08 0.21 0.15 -0.55 8.24 8.12 1xsfA19 VAL 100 HA 0.03 0.13 0.31 -0.75 4.13 3.84 1xsfA19 VAL 100 HB 0.04 0.02 0.06 -0.04 2.12 2.20 1xsfA19 VAL 100 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 1xsfA19 VAL 100 HG23 0.03 0.02 0.07 -0.04 0.95 1.02 1xsfA19 CYS 101 H 0.11 0.06 -0.36 -0.55 8.50 7.76 1xsfA19 CYS 101 HA 0.03 0.14 0.20 -0.75 4.58 4.20 1xsfA19 CYS 101 HB2 0.22 0.00 -0.07 -0.04 2.97 3.08 1xsfA19 CYS 101 HB3 0.09 0.01 0.07 -0.04 2.97 3.10 1xsfA19 ALA 102 H 0.12 0.29 -0.53 -0.55 8.40 7.73 1xsfA19 ALA 102 HA -0.20 0.03 0.35 -0.75 4.34 3.76 1xsfA19 ALA 102 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 1xsfA19 ALA 103 H -0.06 0.33 -0.16 -0.55 8.40 7.96 1xsfA19 ALA 103 HA -0.19 0.00 0.46 -0.75 4.34 3.87 1xsfA19 ALA 103 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1xsfA19 ARG 104 H -0.07 0.39 -0.28 -0.55 8.46 7.95 1xsfA19 ARG 104 HA -0.07 0.06 0.45 -0.75 4.34 4.03 1xsfA19 ARG 104 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1xsfA19 ARG 104 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.70 1xsfA19 ARG 104 HG2 -0.02 0.17 0.01 -0.04 1.67 1.79 1xsfA19 ARG 104 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.50 1xsfA19 ARG 104 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.05 1xsfA19 ARG 104 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1xsfA19 ALA 105 H -0.17 0.19 -0.52 -0.55 8.40 7.35 1xsfA19 ALA 105 HA -0.12 0.09 0.58 -0.75 4.34 4.13 1xsfA19 ALA 105 HB3 -0.21 -0.06 0.06 -0.04 1.41 1.15 1xsfA19 GLY 106 H -0.30 0.28 -0.14 -0.55 8.43 7.73 1xsfA19 GLY 106 HA2 -0.26 0.04 0.30 -0.51 4.01 3.58 1xsfA19 GLY 106 HA3 -0.26 0.12 0.86 -0.51 4.01 4.23 1xsfA19 ALA 107 H -0.52 0.14 0.13 -0.55 8.40 7.61 1xsfA19 ALA 107 HA -2.24 -0.00 0.31 -0.75 4.34 1.65 1xsfA19 ALA 107 HB3 -1.02 -0.02 -0.07 -0.04 1.41 0.26 1xsfA19 ARG 108 H -0.79 0.07 0.03 -0.55 8.46 7.22 1xsfA19 ARG 108 HA 0.36 0.03 0.16 -0.75 4.34 4.14 1xsfA19 ARG 108 HB2 -0.08 0.20 0.05 -0.04 1.90 2.03 1xsfA19 ARG 108 HB3 0.06 0.00 0.02 -0.04 1.80 1.84 1xsfA19 ARG 108 HG2 -0.29 -0.23 -0.60 -0.04 1.67 0.52 1xsfA19 ARG 108 HG3 -0.04 0.04 -0.19 -0.04 1.67 1.45 1xsfA19 ARG 108 HD2 0.53 -0.07 -0.04 -0.04 3.22 3.60 1xsfA19 ARG 108 HD3 0.29 0.13 -0.06 -0.04 3.22 3.53