============================================================================= 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 -20.765 16.604 -14.270 -99.200 -91.000 TRP 31 1.040 10.306 2.164 -0.808 -99.200 -91.000 TRP6 31 1.020 9.908 2.661 1.439 -99.200 -91.000 TRP 43 1.040 5.530 -6.485 -3.821 -99.200 -91.000 TRP6 43 1.020 6.385 -4.300 -3.614 -99.200 -91.000 TYR 51 0.840 -1.698 -1.668 9.678 -99.200 -91.000 TYR 52 0.840 -5.282 -1.702 2.329 -99.200 -91.000 PHE 57 1.000 2.377 2.187 2.677 -99.200 -91.000 TRP 62 1.040 -2.493 3.513 -0.787 -99.200 -91.000 TRP6 62 1.020 -0.689 2.361 -1.788 -99.200 -91.000 TYR 70 0.840 1.027 6.601 -6.694 -99.200 -91.000 TRP 95 1.040 14.554 4.938 5.361 -99.200 -91.000 TRP6 95 1.020 13.880 3.807 3.409 -99.200 -91.000 TRP 98 1.040 8.086 1.347 5.899 -99.200 -91.000 TRP6 98 1.020 8.028 3.580 5.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA15 ASN 1 HA 0.00 -0.10 0.24 -0.75 4.76 4.15 1xsfA15 ASN 1 HB2 0.00 -0.10 0.04 -0.04 2.88 2.78 1xsfA15 ASN 1 HB3 0.00 0.02 0.07 -0.04 2.79 2.85 1xsfA15 ASN 1 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1xsfA15 ASN 1 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1xsfA15 VAL 2 H 0.00 0.12 0.07 -0.55 8.24 7.88 1xsfA15 VAL 2 HA 0.00 0.26 0.81 -0.75 4.13 4.45 1xsfA15 VAL 2 HB 0.00 0.02 0.03 -0.04 2.12 2.13 1xsfA15 VAL 2 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.87 1xsfA15 VAL 2 HG23 0.00 -0.00 0.09 -0.04 0.95 1.00 1xsfA15 VAL 3 H 0.00 0.03 -0.35 -0.55 8.24 7.37 1xsfA15 VAL 3 HA 0.00 -0.00 0.34 -0.75 4.13 3.72 1xsfA15 VAL 3 HB 0.00 0.02 0.06 -0.04 2.12 2.17 1xsfA15 VAL 3 HG13 0.00 0.00 -0.16 -0.04 0.97 0.78 1xsfA15 VAL 3 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 1xsfA15 VAL 4 H 0.00 0.12 0.26 -0.55 8.24 8.07 1xsfA15 VAL 4 HA -0.00 0.17 0.86 -0.75 4.13 4.40 1xsfA15 VAL 4 HB -0.00 -0.05 0.02 -0.04 2.12 2.05 1xsfA15 VAL 4 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 1xsfA15 VAL 4 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 1xsfA15 THR 5 H -0.01 0.14 0.09 -0.55 8.28 7.95 1xsfA15 THR 5 HA -0.00 0.15 0.53 -0.75 4.39 4.32 1xsfA15 THR 5 HB -0.01 0.04 -0.05 -0.04 4.32 4.27 1xsfA15 THR 5 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1xsfA15 PRO 6 HA -0.02 -0.00 0.45 -0.51 4.44 4.35 1xsfA15 PRO 6 HB2 0.06 -0.01 0.21 -0.04 2.28 2.51 1xsfA15 PRO 6 HB3 0.15 0.01 0.11 -0.04 2.02 2.25 1xsfA15 PRO 6 HG2 0.04 0.02 0.13 -0.04 2.03 2.17 1xsfA15 PRO 6 HG3 0.04 0.07 0.11 -0.04 2.03 2.22 1xsfA15 PRO 6 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1xsfA15 PRO 6 HD3 0.01 0.43 0.44 -0.04 3.65 4.49 1xsfA15 ALA 7 H -0.17 0.21 0.23 -0.55 8.40 8.13 1xsfA15 ALA 7 HA -0.03 0.25 0.86 -0.75 4.34 4.66 1xsfA15 ALA 7 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1xsfA15 HIS 8 H -0.02 0.10 -0.32 -0.55 8.41 7.62 1xsfA15 HIS 8 HA -0.00 0.15 0.63 -0.75 4.63 4.65 1xsfA15 HIS 8 HB2 -0.00 0.00 -0.02 -0.04 3.26 3.20 1xsfA15 HIS 8 HB3 -0.00 0.02 0.08 -0.04 3.20 3.26 1xsfA15 HIS 8 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1xsfA15 HIS 8 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1xsfA15 GLU 9 H 0.04 0.09 -0.32 -0.55 8.60 7.86 1xsfA15 GLU 9 HA 0.03 0.19 0.86 -0.75 4.29 4.61 1xsfA15 GLU 9 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1xsfA15 GLU 9 HB3 0.04 0.02 -0.06 -0.04 1.99 1.94 1xsfA15 GLU 9 HG2 0.03 0.06 0.13 -0.04 2.34 2.51 1xsfA15 GLU 9 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1xsfA15 ALA 10 H 0.01 0.20 -0.06 -0.55 8.40 7.99 1xsfA15 ALA 10 HA -0.01 0.08 0.64 -0.75 4.34 4.30 1xsfA15 ALA 10 HB3 -0.01 0.06 -0.04 -0.04 1.41 1.38 1xsfA15 VAL 11 H -0.00 0.11 -0.01 -0.55 8.24 7.78 1xsfA15 VAL 11 HA -0.01 0.21 0.58 -0.75 4.13 4.17 1xsfA15 VAL 11 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 1xsfA15 VAL 11 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1xsfA15 VAL 11 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 1xsfA15 VAL 12 H -0.01 -0.06 -0.10 -0.55 8.24 7.52 1xsfA15 VAL 12 HA -0.01 -0.09 0.30 -0.75 4.13 3.57 1xsfA15 VAL 12 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 1xsfA15 VAL 12 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.71 1xsfA15 VAL 12 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.86 1xsfA15 ARG 13 H -0.01 -0.05 -0.08 -0.55 8.46 7.78 1xsfA15 ARG 13 HA -0.01 -0.13 0.33 -0.75 4.34 3.78 1xsfA15 ARG 13 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 1xsfA15 ARG 13 HB3 -0.01 -0.08 0.00 -0.04 1.80 1.67 1xsfA15 ARG 13 HG2 -0.01 0.15 -0.16 -0.04 1.67 1.60 1xsfA15 ARG 13 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 1xsfA15 ARG 13 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xsfA15 ARG 13 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1xsfA15 VAL 14 H -0.00 -0.01 0.07 -0.55 8.24 7.74 1xsfA15 VAL 14 HA -0.01 0.18 0.51 -0.75 4.13 4.06 1xsfA15 VAL 14 HB -0.00 -0.04 0.00 -0.04 2.12 2.03 1xsfA15 VAL 14 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1xsfA15 VAL 14 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1xsfA15 GLY 15 H -0.00 0.15 0.05 -0.55 8.43 8.07 1xsfA15 GLY 15 HA2 -0.00 0.20 0.96 -0.51 4.01 4.66 1xsfA15 GLY 15 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 1xsfA15 THR 16 H -0.00 0.15 -0.12 -0.55 8.28 7.76 1xsfA15 THR 16 HA -0.00 0.16 0.70 -0.75 4.39 4.50 1xsfA15 THR 16 HB -0.00 0.00 0.01 -0.04 4.32 4.29 1xsfA15 THR 16 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1xsfA15 LYS 17 H -0.00 -0.01 -0.01 -0.55 8.42 7.84 1xsfA15 LYS 17 HA 0.00 0.09 0.48 -0.75 4.32 4.14 1xsfA15 LYS 17 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1xsfA15 LYS 17 HB3 0.00 0.09 0.04 -0.04 1.79 1.89 1xsfA15 LYS 17 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.42 1xsfA15 LYS 17 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1xsfA15 LYS 17 HD2 0.00 0.06 0.02 -0.04 1.69 1.72 1xsfA15 LYS 17 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.50 1xsfA15 LYS 17 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1xsfA15 LYS 17 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1xsfA15 PRO 18 HA 0.00 0.03 0.44 -0.51 4.44 4.40 1xsfA15 PRO 18 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1xsfA15 PRO 18 HB3 0.00 0.01 0.14 -0.04 2.02 2.12 1xsfA15 PRO 18 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 1xsfA15 PRO 18 HG3 0.00 0.12 0.14 -0.04 2.03 2.25 1xsfA15 PRO 18 HD2 0.00 0.05 0.22 -0.04 3.68 3.92 1xsfA15 PRO 18 HD3 0.00 0.28 0.41 -0.04 3.65 4.30 1xsfA15 GLY 19 H 0.00 0.13 0.14 -0.55 8.43 8.16 1xsfA15 GLY 19 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1xsfA15 GLY 19 HA3 0.01 0.23 0.79 -0.51 4.01 4.52 1xsfA15 THR 20 H 0.00 0.20 -0.51 -0.55 8.28 7.42 1xsfA15 THR 20 HA 0.00 0.08 0.35 -0.75 4.39 4.07 1xsfA15 THR 20 HB -0.00 -0.04 0.01 -0.04 4.32 4.25 1xsfA15 THR 20 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 1xsfA15 GLU 21 H 0.00 -0.09 -0.24 -0.55 8.60 7.73 1xsfA15 GLU 21 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1xsfA15 GLU 21 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1xsfA15 GLU 21 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1xsfA15 GLU 21 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1xsfA15 GLU 21 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1xsfA15 VAL 22 H 0.02 0.12 0.24 -0.55 8.24 8.07 1xsfA15 VAL 22 HA 0.02 0.16 0.59 -0.75 4.13 4.15 1xsfA15 VAL 22 HB 0.05 -0.10 0.16 -0.04 2.12 2.19 1xsfA15 VAL 22 HG13 0.04 0.05 -0.05 -0.04 0.97 0.97 1xsfA15 VAL 22 HG23 0.03 0.05 0.09 -0.04 0.95 1.07 1xsfA15 PRO 23 HA 0.02 0.05 0.51 -0.51 4.44 4.51 1xsfA15 PRO 23 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 1xsfA15 PRO 23 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 1xsfA15 PRO 23 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 1xsfA15 PRO 23 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 1xsfA15 PRO 23 HD2 0.02 0.02 0.23 -0.04 3.68 3.92 1xsfA15 PRO 23 HD3 0.02 0.59 0.39 -0.04 3.65 4.61 1xsfA15 PRO 24 HA 0.02 -0.02 0.40 -0.51 4.44 4.33 1xsfA15 PRO 24 HB2 0.01 0.04 -0.11 -0.04 2.28 2.18 1xsfA15 PRO 24 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.02 1xsfA15 PRO 24 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1xsfA15 PRO 24 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1xsfA15 PRO 24 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1xsfA15 PRO 24 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1xsfA15 VAL 25 H 0.04 0.03 0.17 -0.55 8.24 7.93 1xsfA15 VAL 25 HA 0.06 0.17 0.16 -0.75 4.13 3.77 1xsfA15 VAL 25 HB 0.09 -0.06 0.13 -0.04 2.12 2.25 1xsfA15 VAL 25 HG13 0.15 -0.06 -0.14 -0.04 0.97 0.88 1xsfA15 VAL 25 HG23 0.03 0.04 0.04 -0.04 0.95 1.03 1xsfA15 ILE 26 H 0.07 0.25 0.19 -0.55 8.25 8.22 1xsfA15 ILE 26 HA 0.05 0.14 0.28 -0.75 4.18 3.89 1xsfA15 ILE 26 HB 0.05 0.00 0.11 -0.04 1.89 2.01 1xsfA15 ILE 26 HG12 0.04 0.03 0.13 -0.04 1.49 1.65 1xsfA15 ILE 26 HG13 0.03 0.03 0.05 -0.04 1.21 1.28 1xsfA15 ILE 26 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 1xsfA15 ILE 26 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1xsfA15 ASP 27 H 0.13 0.15 -0.19 -0.55 8.40 7.94 1xsfA15 ASP 27 HA 0.01 0.20 0.51 -0.75 4.63 4.60 1xsfA15 ASP 27 HB2 0.22 0.02 0.03 -0.04 2.71 2.94 1xsfA15 ASP 27 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 1xsfA15 GLY 28 H 0.21 0.32 -0.79 -0.55 8.43 7.62 1xsfA15 GLY 28 HA2 0.73 0.01 0.46 -0.51 4.01 4.70 1xsfA15 GLY 28 HA3 0.32 0.17 0.24 -0.51 4.01 4.23 1xsfA15 SER 29 H 0.07 0.26 -0.72 -0.55 8.46 7.52 1xsfA15 SER 29 HA 0.08 0.09 0.61 -0.75 4.49 4.51 1xsfA15 SER 29 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1xsfA15 SER 29 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 1xsfA15 ILE 30 H -0.17 0.30 -0.09 -0.55 8.25 7.74 1xsfA15 ILE 30 HA -0.26 0.28 0.52 -0.75 4.18 3.97 1xsfA15 ILE 30 HB -0.84 -0.05 -0.08 -0.04 1.89 0.88 1xsfA15 ILE 30 HG12 -0.32 0.15 0.26 -0.04 1.49 1.54 1xsfA15 ILE 30 HG13 -0.41 -0.00 0.03 -0.04 1.21 0.79 1xsfA15 ILE 30 HG23 -0.94 0.05 -0.40 -0.04 0.93 -0.40 1xsfA15 ILE 30 HD13 -0.27 0.03 0.01 -0.04 0.88 0.61 1xsfA15 TRP 31 H -0.13 0.26 -0.20 -0.55 7.97 7.34 1xsfA15 TRP 31 HA -0.12 0.09 0.24 -0.75 4.62 4.07 1xsfA15 TRP 31 HB2 0.17 -0.02 0.12 -0.04 3.23 3.46 1xsfA15 TRP 31 HB3 0.08 -0.03 -0.03 -0.04 3.23 3.22 1xsfA15 TRP 31 HD1 0.04 -0.17 -0.48 -0.04 7.22 6.57 1xsfA15 TRP 31 HE1 -0.10 -0.02 -0.18 -0.04 10.20 9.86 1xsfA15 TRP 31 HE3 -0.53 -0.05 -0.06 -0.04 7.59 6.91 1xsfA15 TRP 31 HZ2 -0.79 0.05 -0.17 -0.04 7.44 6.49 1xsfA15 TRP 31 HZ3 -3.54 -0.01 -0.06 -0.04 7.13 3.47 1xsfA15 TRP 31 HH2 -2.61 0.08 -0.02 -0.04 7.19 4.60 1xsfA15 ASP 32 H 0.29 0.43 -0.45 -0.55 8.40 8.13 1xsfA15 ASP 32 HA 0.36 -0.02 0.44 -0.75 4.63 4.66 1xsfA15 ASP 32 HB2 0.56 -0.03 0.10 -0.04 2.71 3.30 1xsfA15 ASP 32 HB3 0.24 0.12 0.17 -0.04 2.70 3.18 1xsfA15 ALA 33 H 0.05 0.43 -0.35 -0.55 8.40 7.99 1xsfA15 ALA 33 HA 0.03 0.06 0.52 -0.75 4.34 4.19 1xsfA15 ALA 33 HB3 -0.05 0.05 0.12 -0.04 1.41 1.50 1xsfA15 ILE 34 H -0.01 0.58 -0.25 -0.55 8.25 8.03 1xsfA15 ILE 34 HA 0.03 0.06 0.45 -0.75 4.18 3.97 1xsfA15 ILE 34 HB 0.10 0.09 0.09 -0.04 1.89 2.12 1xsfA15 ILE 34 HG12 0.02 -0.11 -0.63 -0.04 1.49 0.73 1xsfA15 ILE 34 HG13 -0.12 0.40 -0.03 -0.04 1.21 1.42 1xsfA15 ILE 34 HG23 0.19 -0.03 -0.17 -0.04 0.93 0.88 1xsfA15 ILE 34 HD13 -0.20 -0.04 -0.15 -0.04 0.88 0.45 1xsfA15 ALA 35 H -0.06 0.60 -0.24 -0.55 8.40 8.15 1xsfA15 ALA 35 HA -0.21 0.29 0.53 -0.75 4.34 4.19 1xsfA15 ALA 35 HB3 -0.70 -0.01 0.03 -0.04 1.41 0.69 1xsfA15 GLY 36 H -0.02 0.44 -0.54 -0.55 8.43 7.76 1xsfA15 GLY 36 HA2 0.00 -0.02 0.17 -0.51 4.01 3.66 1xsfA15 GLY 36 HA3 0.02 0.11 0.22 -0.51 4.01 3.85 1xsfA15 CYS 37 H -0.00 0.23 -0.80 -0.55 8.50 7.38 1xsfA15 CYS 37 HA 0.01 0.15 0.69 -0.75 4.58 4.68 1xsfA15 CYS 37 HB2 0.02 0.10 0.06 -0.04 2.97 3.11 1xsfA15 CYS 37 HB3 0.04 0.05 0.26 -0.04 2.97 3.29 1xsfA15 GLU 38 H 0.03 0.66 0.18 -0.55 8.60 8.93 1xsfA15 GLU 38 HA 0.05 0.12 0.38 -0.75 4.29 4.08 1xsfA15 GLU 38 HB2 0.12 -0.07 0.06 -0.04 2.09 2.15 1xsfA15 GLU 38 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 1xsfA15 GLU 38 HG2 0.13 0.07 -0.01 -0.04 2.34 2.48 1xsfA15 GLU 38 HG3 0.08 -0.02 -0.07 -0.04 2.34 2.30 1xsfA15 ALA 39 H -0.02 0.23 0.05 -0.55 8.40 8.12 1xsfA15 ALA 39 HA -0.00 0.13 0.59 -0.75 4.34 4.30 1xsfA15 ALA 39 HB3 -0.10 0.03 0.21 -0.04 1.41 1.51 1xsfA15 GLY 40 H -0.01 0.12 -0.55 -0.55 8.43 7.44 1xsfA15 GLY 40 HA2 0.01 0.18 0.17 -0.51 4.01 3.86 1xsfA15 GLY 40 HA3 0.01 0.09 0.55 -0.51 4.01 4.14 1xsfA15 GLY 41 H -0.04 0.35 -0.27 -0.55 8.43 7.92 1xsfA15 GLY 41 HA2 -0.02 -0.07 -0.10 -0.51 4.01 3.32 1xsfA15 GLY 41 HA3 0.05 0.17 0.61 -0.51 4.01 4.34 1xsfA15 ASN 42 H -0.12 0.19 -0.04 -0.55 8.53 8.01 1xsfA15 ASN 42 HA 0.21 0.11 0.62 -0.75 4.76 4.94 1xsfA15 ASN 42 HB2 0.06 0.23 -0.28 -0.04 2.88 2.85 1xsfA15 ASN 42 HB3 0.03 0.01 0.04 -0.04 2.79 2.82 1xsfA15 ASN 42 HD21 0.11 0.08 0.01 -0.04 7.03 7.19 1xsfA15 ASN 42 HD22 0.18 0.03 0.19 -0.04 7.74 8.10 1xsfA15 TRP 43 H 0.47 0.27 0.15 -0.55 7.97 8.32 1xsfA15 TRP 43 HA 0.06 0.08 0.64 -0.75 4.62 4.64 1xsfA15 TRP 43 HB2 0.04 0.07 0.03 -0.04 3.23 3.32 1xsfA15 TRP 43 HB3 0.05 0.12 -0.03 -0.04 3.23 3.33 1xsfA15 TRP 43 HD1 0.05 0.03 -0.07 -0.04 7.22 7.18 1xsfA15 TRP 43 HE1 0.06 0.11 -0.10 -0.04 10.20 10.24 1xsfA15 TRP 43 HE3 0.11 0.09 -0.10 -0.04 7.59 7.65 1xsfA15 TRP 43 HZ2 0.10 0.05 -0.03 -0.04 7.44 7.52 1xsfA15 TRP 43 HZ3 0.12 0.03 -0.04 -0.04 7.13 7.20 1xsfA15 TRP 43 HH2 0.17 0.03 -0.17 -0.04 7.19 7.17 1xsfA15 ALA 44 H 0.19 0.00 -0.03 -0.55 8.40 8.02 1xsfA15 ALA 44 HA 0.07 0.27 0.78 -0.75 4.34 4.71 1xsfA15 ALA 44 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1xsfA15 ILE 45 H 0.07 -0.04 -0.45 -0.55 8.25 7.28 1xsfA15 ILE 45 HA 0.03 0.13 0.43 -0.75 4.18 4.02 1xsfA15 ILE 45 HB 0.03 -0.02 0.01 -0.04 1.89 1.87 1xsfA15 ILE 45 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.27 1xsfA15 ILE 45 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 1xsfA15 ILE 45 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1xsfA15 ILE 45 HD13 0.01 0.04 -0.00 -0.04 0.88 0.89 1xsfA15 ASN 46 H 0.02 0.25 0.03 -0.55 8.53 8.28 1xsfA15 ASN 46 HA 0.04 0.08 0.58 -0.75 4.76 4.71 1xsfA15 ASN 46 HB2 0.05 0.10 -0.25 -0.04 2.88 2.73 1xsfA15 ASN 46 HB3 0.03 0.08 0.11 -0.04 2.79 2.96 1xsfA15 ASN 46 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 1xsfA15 ASN 46 HD22 0.30 -0.03 -0.08 -0.04 7.74 7.89 1xsfA15 THR 47 H -0.02 0.23 0.07 -0.55 8.28 8.01 1xsfA15 THR 47 HA -0.02 0.17 0.46 -0.75 4.39 4.26 1xsfA15 THR 47 HB -0.05 0.07 0.07 -0.04 4.32 4.37 1xsfA15 THR 47 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 1xsfA15 GLY 48 H -0.03 -0.03 -0.25 -0.55 8.43 7.57 1xsfA15 GLY 48 HA2 -0.01 0.01 0.22 -0.51 4.01 3.71 1xsfA15 GLY 48 HA3 -0.03 0.28 0.68 -0.51 4.01 4.42 1xsfA15 ASN 49 H -0.15 -0.01 -0.01 -0.55 8.53 7.82 1xsfA15 ASN 49 HA -0.20 0.29 0.61 -0.75 4.76 4.70 1xsfA15 ASN 49 HB2 -0.50 0.06 0.12 -0.04 2.88 2.53 1xsfA15 ASN 49 HB3 -0.23 0.08 -0.04 -0.04 2.79 2.55 1xsfA15 ASN 49 HD21 -0.51 0.06 -0.02 -0.04 7.03 6.51 1xsfA15 ASN 49 HD22 -0.23 0.07 -0.07 -0.04 7.74 7.47 1xsfA15 GLY 50 H -0.18 0.04 -0.29 -0.55 8.43 7.44 1xsfA15 GLY 50 HA2 -0.18 0.05 0.25 -0.51 4.01 3.63 1xsfA15 GLY 50 HA3 -0.10 0.22 0.65 -0.51 4.01 4.27 1xsfA15 TYR 51 H -0.33 0.04 -0.46 -0.55 8.29 6.99 1xsfA15 TYR 51 HA -0.53 0.14 0.52 -0.75 4.56 3.94 1xsfA15 TYR 51 HB2 -0.11 0.02 -0.23 -0.04 3.06 2.71 1xsfA15 TYR 51 HB3 -0.09 0.03 -0.63 -0.04 2.98 2.25 1xsfA15 TYR 51 HD2 -0.12 -0.04 -0.52 -0.04 7.15 6.43 1xsfA15 TYR 51 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.76 1xsfA15 TYR 52 H -0.31 0.62 0.14 -0.55 8.29 8.19 1xsfA15 TYR 52 HA -0.09 0.16 0.61 -0.75 4.56 4.48 1xsfA15 TYR 52 HB2 -0.49 0.01 0.13 -0.04 3.06 2.67 1xsfA15 TYR 52 HB3 -0.28 -0.09 0.13 -0.04 2.98 2.70 1xsfA15 TYR 52 HD2 -0.39 0.02 -0.06 -0.04 7.15 6.68 1xsfA15 TYR 52 HE2 -0.15 0.01 0.01 -0.04 6.85 6.69 1xsfA15 GLY 53 H 0.06 0.09 0.10 -0.55 8.43 8.13 1xsfA15 GLY 53 HA2 0.02 0.04 0.14 -0.51 4.01 3.70 1xsfA15 GLY 53 HA3 0.05 0.01 0.05 -0.51 4.01 3.61 1xsfA15 GLY 54 H -0.13 0.69 0.47 -0.55 8.43 8.92 1xsfA15 GLY 54 HA2 -1.21 -0.03 0.25 -0.51 4.01 2.51 1xsfA15 GLY 54 HA3 -0.24 0.10 0.61 -0.51 4.01 3.96 1xsfA15 VAL 55 H 0.08 0.29 0.19 -0.55 8.24 8.25 1xsfA15 VAL 55 HA 0.04 0.13 0.35 -0.75 4.13 3.89 1xsfA15 VAL 55 HB 0.64 -0.02 -0.06 -0.04 2.12 2.64 1xsfA15 VAL 55 HG13 0.11 0.01 0.01 -0.04 0.97 1.06 1xsfA15 VAL 55 HG23 0.10 0.03 -0.08 -0.04 0.95 0.96 1xsfA15 GLN 56 H 0.13 0.15 -0.67 -0.55 8.47 7.53 1xsfA15 GLN 56 HA 0.11 0.44 0.10 -0.75 4.36 4.26 1xsfA15 GLN 56 HB2 0.07 -0.01 -0.36 -0.04 2.15 1.81 1xsfA15 GLN 56 HB3 0.17 0.09 -0.23 -0.04 2.02 2.01 1xsfA15 GLN 56 HG2 0.10 0.04 -0.15 -0.04 2.40 2.35 1xsfA15 GLN 56 HG3 0.18 -0.06 -0.04 -0.04 2.39 2.44 1xsfA15 GLN 56 HE21 0.01 -0.13 -0.14 -0.04 6.97 6.68 1xsfA15 GLN 56 HE22 0.04 0.07 -0.10 -0.04 7.69 7.65 1xsfA15 PHE 57 H 0.25 0.14 -0.08 -0.55 8.34 8.09 1xsfA15 PHE 57 HA -0.20 0.29 0.99 -0.75 4.62 4.95 1xsfA15 PHE 57 HB2 -0.15 -0.12 0.08 -0.04 3.15 2.91 1xsfA15 PHE 57 HB3 0.01 0.19 -0.17 -0.04 3.06 3.05 1xsfA15 PHE 57 HD2 0.13 -0.07 -0.28 -0.04 7.28 7.02 1xsfA15 PHE 57 HE2 0.20 0.03 -0.15 -0.04 7.38 7.42 1xsfA15 PHE 57 HZ 0.13 -0.02 -0.10 -0.04 7.32 7.28 1xsfA15 ASP 58 H -0.18 0.17 0.15 -0.55 8.40 7.99 1xsfA15 ASP 58 HA -0.16 0.24 0.25 -0.75 4.63 4.21 1xsfA15 ASP 58 HB2 -0.23 0.15 -0.00 -0.04 2.71 2.58 1xsfA15 ASP 58 HB3 -0.42 0.06 0.17 -0.04 2.70 2.46 1xsfA15 GLN 59 H -0.22 0.69 0.37 -0.55 8.47 8.77 1xsfA15 GLN 59 HA 0.22 0.06 0.50 -0.75 4.36 4.38 1xsfA15 GLN 59 HB2 0.28 0.06 0.23 -0.04 2.15 2.68 1xsfA15 GLN 59 HB3 0.05 -0.03 0.23 -0.04 2.02 2.24 1xsfA15 GLN 59 HG2 0.14 0.03 0.02 -0.04 2.40 2.55 1xsfA15 GLN 59 HG3 0.14 -0.02 -0.27 -0.04 2.39 2.20 1xsfA15 GLN 59 HE21 0.04 0.14 0.08 -0.04 6.97 7.20 1xsfA15 GLN 59 HE22 0.09 -0.02 0.03 -0.04 7.69 7.74 1xsfA15 GLY 60 H 0.04 0.10 -0.18 -0.55 8.43 7.84 1xsfA15 GLY 60 HA2 0.08 0.15 0.40 -0.51 4.01 4.13 1xsfA15 GLY 60 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 1xsfA15 THR 61 H 0.05 0.06 -0.13 -0.55 8.28 7.70 1xsfA15 THR 61 HA 0.06 0.13 0.47 -0.75 4.39 4.28 1xsfA15 THR 61 HB 0.19 0.01 0.09 -0.04 4.32 4.58 1xsfA15 THR 61 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 1xsfA15 TRP 62 H 0.25 0.65 -0.15 -0.55 7.97 8.17 1xsfA15 TRP 62 HA 0.14 0.05 0.35 -0.75 4.62 4.40 1xsfA15 TRP 62 HB2 -0.44 0.04 -0.03 -0.04 3.23 2.76 1xsfA15 TRP 62 HB3 -0.04 0.11 0.16 -0.04 3.23 3.42 1xsfA15 TRP 62 HD1 0.03 0.09 -0.28 -0.04 7.22 7.01 1xsfA15 TRP 62 HE1 0.04 0.43 -0.53 -0.04 10.20 10.10 1xsfA15 TRP 62 HE3 -0.97 0.02 -0.05 -0.04 7.59 6.54 1xsfA15 TRP 62 HZ2 0.06 0.17 -0.21 -0.04 7.44 7.42 1xsfA15 TRP 62 HZ3 0.06 0.01 0.07 -0.04 7.13 7.22 1xsfA15 TRP 62 HH2 0.01 -0.03 -0.20 -0.04 7.19 6.93 1xsfA15 GLU 63 H 0.29 0.62 -0.19 -0.55 8.60 8.77 1xsfA15 GLU 63 HA 0.14 -0.16 0.46 -0.75 4.29 3.98 1xsfA15 GLU 63 HB2 0.20 0.06 0.18 -0.04 2.09 2.50 1xsfA15 GLU 63 HB3 0.12 0.13 0.23 -0.04 1.99 2.43 1xsfA15 GLU 63 HG2 0.06 0.02 -0.11 -0.04 2.34 2.28 1xsfA15 GLU 63 HG3 0.10 -0.05 0.07 -0.04 2.34 2.41 1xsfA15 ALA 64 H 0.08 0.39 -0.29 -0.55 8.40 8.04 1xsfA15 ALA 64 HA 0.02 0.05 0.42 -0.75 4.34 4.07 1xsfA15 ALA 64 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1xsfA15 ASN 65 H 0.00 0.47 -0.19 -0.55 8.53 8.26 1xsfA15 ASN 65 HA -0.04 0.09 0.62 -0.75 4.76 4.68 1xsfA15 ASN 65 HB2 -0.12 -0.01 0.09 -0.04 2.88 2.79 1xsfA15 ASN 65 HB3 -0.10 -0.00 0.21 -0.04 2.79 2.86 1xsfA15 ASN 65 HD21 -0.02 0.08 -0.16 -0.04 7.03 6.88 1xsfA15 ASN 65 HD22 -0.02 -0.08 -0.04 -0.04 7.74 7.55 1xsfA15 GLY 66 H -0.07 0.10 -0.67 -0.55 8.43 7.25 1xsfA15 GLY 66 HA2 -0.04 0.07 0.31 -0.51 4.01 3.85 1xsfA15 GLY 66 HA3 -0.04 0.15 0.56 -0.51 4.01 4.16 1xsfA15 GLY 67 H -0.33 0.48 0.16 -0.55 8.43 8.19 1xsfA15 GLY 67 HA2 -0.25 0.11 0.30 -0.51 4.01 3.66 1xsfA15 GLY 67 HA3 -2.05 0.02 0.19 -0.51 4.01 1.66 1xsfA15 LEU 68 H 0.06 0.12 -0.27 -0.55 8.37 7.73 1xsfA15 LEU 68 HA 0.36 0.02 -0.50 -0.75 4.35 3.46 1xsfA15 LEU 68 HB2 0.08 0.04 -0.03 -0.04 1.64 1.69 1xsfA15 LEU 68 HB3 0.10 0.05 -0.03 -0.04 1.64 1.72 1xsfA15 LEU 68 HG 0.25 -0.05 0.10 -0.04 1.64 1.89 1xsfA15 LEU 68 HD13 0.24 -0.00 0.03 -0.04 0.93 1.16 1xsfA15 LEU 68 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 1xsfA15 ARG 69 H -0.03 0.21 -0.62 -0.55 8.46 7.47 1xsfA15 ARG 69 HA -0.06 0.10 0.49 -0.75 4.34 4.12 1xsfA15 ARG 69 HB2 -0.25 0.01 0.01 -0.04 1.90 1.63 1xsfA15 ARG 69 HB3 -0.16 -0.02 0.03 -0.04 1.80 1.61 1xsfA15 ARG 69 HG2 -0.35 0.43 0.10 -0.04 1.67 1.81 1xsfA15 ARG 69 HG3 -1.11 -0.05 -0.11 -0.04 1.67 0.35 1xsfA15 ARG 69 HD2 -0.85 -0.00 -0.01 -0.04 3.22 2.32 1xsfA15 ARG 69 HD3 -0.54 -0.03 -0.06 -0.04 3.22 2.54 1xsfA15 TYR 70 H 0.07 0.34 -0.23 -0.55 8.29 7.91 1xsfA15 TYR 70 HA 0.04 0.08 0.57 -0.75 4.56 4.49 1xsfA15 TYR 70 HB2 0.14 0.19 0.12 -0.04 3.06 3.48 1xsfA15 TYR 70 HB3 0.11 -0.19 0.09 -0.04 2.98 2.94 1xsfA15 TYR 70 HD2 -0.15 -0.04 0.11 -0.04 7.15 7.03 1xsfA15 TYR 70 HE2 -0.14 0.08 -0.08 -0.04 6.85 6.66 1xsfA15 ALA 71 H 0.36 0.41 -0.21 -0.55 8.40 8.41 1xsfA15 ALA 71 HA 0.14 0.16 0.27 -0.75 4.34 4.15 1xsfA15 ALA 71 HB3 0.16 0.04 -0.02 -0.04 1.41 1.55 1xsfA15 PRO 72 HA 0.27 -0.05 0.31 -0.51 4.44 4.46 1xsfA15 PRO 72 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1xsfA15 PRO 72 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1xsfA15 PRO 72 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 1xsfA15 PRO 72 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1xsfA15 PRO 72 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 1xsfA15 PRO 72 HD3 0.08 0.35 0.17 -0.04 3.65 4.21 1xsfA15 ARG 73 H -0.10 0.14 -1.01 -0.55 8.46 6.94 1xsfA15 ARG 73 HA -1.01 0.10 0.58 -0.75 4.34 3.26 1xsfA15 ARG 73 HB2 -1.34 -0.08 0.01 -0.04 1.90 0.46 1xsfA15 ARG 73 HB3 -0.63 0.13 -0.22 -0.04 1.80 1.04 1xsfA15 ARG 73 HG2 -0.27 0.00 -0.09 -0.04 1.67 1.28 1xsfA15 ARG 73 HG3 -0.40 -0.16 -0.28 -0.04 1.67 0.79 1xsfA15 ARG 73 HD2 -0.27 0.04 -0.13 -0.04 3.22 2.81 1xsfA15 ARG 73 HD3 -0.19 0.08 -0.13 -0.04 3.22 2.93 1xsfA15 ALA 74 H -1.30 0.18 0.08 -0.55 8.40 6.81 1xsfA15 ALA 74 HA -1.27 0.09 0.33 -0.75 4.34 2.74 1xsfA15 ALA 74 HB3 -0.66 0.01 0.03 -0.04 1.41 0.74 1xsfA15 ASP 75 H -0.42 -0.02 -0.32 -0.55 8.40 7.09 1xsfA15 ASP 75 HA -0.00 0.45 0.51 -0.75 4.63 4.84 1xsfA15 ASP 75 HB2 -0.02 0.07 0.12 -0.04 2.71 2.83 1xsfA15 ASP 75 HB3 -0.03 -0.25 0.04 -0.04 2.70 2.42 1xsfA15 LEU 76 H -0.19 0.14 -0.73 -0.55 8.37 7.04 1xsfA15 LEU 76 HA -0.04 0.18 0.86 -0.75 4.35 4.59 1xsfA15 LEU 76 HB2 -0.12 -0.08 -0.08 -0.04 1.64 1.32 1xsfA15 LEU 76 HB3 -0.08 0.04 0.02 -0.04 1.64 1.58 1xsfA15 LEU 76 HG 0.00 0.05 -0.08 -0.04 1.64 1.57 1xsfA15 LEU 76 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 1xsfA15 LEU 76 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 1xsfA15 ALA 77 H -0.01 0.10 -0.00 -0.55 8.40 7.94 1xsfA15 ALA 77 HA 0.12 0.17 0.65 -0.75 4.34 4.52 1xsfA15 ALA 77 HB3 0.35 -0.03 -0.04 -0.04 1.41 1.65 1xsfA15 THR 78 H 0.09 0.08 0.14 -0.55 8.28 8.04 1xsfA15 THR 78 HA -0.01 0.33 0.81 -0.75 4.39 4.76 1xsfA15 THR 78 HB -0.13 -0.06 0.18 -0.04 4.32 4.26 1xsfA15 THR 78 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1xsfA15 ARG 79 H -0.43 0.23 0.13 -0.55 8.46 7.84 1xsfA15 ARG 79 HA -1.00 0.08 0.27 -0.75 4.34 2.94 1xsfA15 ARG 79 HB2 -0.50 -0.03 0.15 -0.04 1.90 1.48 1xsfA15 ARG 79 HB3 -0.95 0.07 0.02 -0.04 1.80 0.90 1xsfA15 ARG 79 HG2 -3.46 0.01 0.04 -0.04 1.67 -1.78 1xsfA15 ARG 79 HG3 -0.98 -0.02 0.13 -0.04 1.67 0.75 1xsfA15 ARG 79 HD2 -0.47 0.04 0.02 -0.04 3.22 2.77 1xsfA15 ARG 79 HD3 -0.43 0.02 0.01 -0.04 3.22 2.77 1xsfA15 GLU 80 H -0.15 0.12 -0.12 -0.55 8.60 7.91 1xsfA15 GLU 80 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1xsfA15 GLU 80 HB2 0.00 0.08 0.07 -0.04 2.09 2.21 1xsfA15 GLU 80 HB3 -0.03 0.03 0.13 -0.04 1.99 2.07 1xsfA15 GLU 80 HG2 -0.04 -0.13 0.03 -0.04 2.34 2.16 1xsfA15 GLU 80 HG3 0.02 0.07 -0.03 -0.04 2.34 2.37 1xsfA15 GLU 81 H 0.02 0.06 -0.23 -0.55 8.60 7.91 1xsfA15 GLU 81 HA -0.27 0.12 0.53 -0.75 4.29 3.92 1xsfA15 GLU 81 HB2 0.17 0.05 0.16 -0.04 2.09 2.43 1xsfA15 GLU 81 HB3 0.17 0.04 -0.03 -0.04 1.99 2.13 1xsfA15 GLU 81 HG2 0.26 0.19 0.11 -0.04 2.34 2.87 1xsfA15 GLU 81 HG3 0.40 0.06 0.09 -0.04 2.34 2.86 1xsfA15 GLN 82 H 0.21 0.69 -0.06 -0.55 8.47 8.77 1xsfA15 GLN 82 HA 0.70 0.01 0.32 -0.75 4.36 4.63 1xsfA15 GLN 82 HB2 0.73 0.03 0.06 -0.04 2.15 2.92 1xsfA15 GLN 82 HB3 0.60 -0.11 0.05 -0.04 2.02 2.51 1xsfA15 GLN 82 HG2 0.33 -0.12 0.05 -0.04 2.40 2.63 1xsfA15 GLN 82 HG3 0.41 0.05 -0.14 -0.04 2.39 2.66 1xsfA15 GLN 82 HE21 0.23 0.04 -0.16 -0.04 6.97 7.04 1xsfA15 GLN 82 HE22 0.48 -0.12 -0.24 -0.04 7.69 7.77 1xsfA15 ILE 83 H 0.16 0.77 -0.14 -0.55 8.25 8.48 1xsfA15 ILE 83 HA -0.47 -0.00 0.46 -0.75 4.18 3.41 1xsfA15 ILE 83 HB 0.05 0.13 0.17 -0.04 1.89 2.19 1xsfA15 ILE 83 HG12 0.55 -0.12 0.04 -0.04 1.49 1.92 1xsfA15 ILE 83 HG13 0.53 0.02 0.01 -0.04 1.21 1.73 1xsfA15 ILE 83 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 1xsfA15 ILE 83 HD13 0.20 -0.01 -0.19 -0.04 0.88 0.83 1xsfA15 ALA 84 H -0.21 0.49 -0.16 -0.55 8.40 7.97 1xsfA15 ALA 84 HA -0.16 -0.02 0.32 -0.75 4.34 3.72 1xsfA15 ALA 84 HB3 -0.34 0.04 0.16 -0.04 1.41 1.23 1xsfA15 VAL 85 H -0.57 0.61 -0.13 -0.55 8.24 7.60 1xsfA15 VAL 85 HA -0.37 0.14 0.47 -0.75 4.13 3.62 1xsfA15 VAL 85 HB -0.42 0.05 0.10 -0.04 2.12 1.81 1xsfA15 VAL 85 HG13 -0.57 -0.03 -0.09 -0.04 0.97 0.23 1xsfA15 VAL 85 HG23 -1.62 0.09 -0.03 -0.04 0.95 -0.64 1xsfA15 ALA 86 H -0.30 0.52 -0.13 -0.55 8.40 7.94 1xsfA15 ALA 86 HA -0.48 -0.03 0.41 -0.75 4.34 3.49 1xsfA15 ALA 86 HB3 -1.68 0.03 0.10 -0.04 1.41 -0.19 1xsfA15 GLU 87 H -0.46 0.40 -0.49 -0.55 8.60 7.50 1xsfA15 GLU 87 HA 0.01 -0.03 0.33 -0.75 4.29 3.85 1xsfA15 GLU 87 HB2 -0.12 0.40 0.26 -0.04 2.09 2.58 1xsfA15 GLU 87 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1xsfA15 GLU 87 HG2 -0.08 0.23 -0.17 -0.04 2.34 2.28 1xsfA15 GLU 87 HG3 0.03 -0.06 -0.07 -0.04 2.34 2.19 1xsfA15 VAL 88 H -0.14 0.44 -0.20 -0.55 8.24 7.79 1xsfA15 VAL 88 HA -0.03 0.03 0.32 -0.75 4.13 3.69 1xsfA15 VAL 88 HB -0.07 0.06 0.25 -0.04 2.12 2.31 1xsfA15 VAL 88 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1xsfA15 VAL 88 HG23 -0.05 0.10 0.15 -0.04 0.95 1.12 1xsfA15 THR 89 H -0.06 0.35 -0.12 -0.55 8.28 7.90 1xsfA15 THR 89 HA -0.03 0.09 0.44 -0.75 4.39 4.13 1xsfA15 THR 89 HB -0.05 0.04 0.07 -0.04 4.32 4.33 1xsfA15 THR 89 HG23 -0.08 0.03 0.01 -0.04 1.22 1.14 1xsfA15 ARG 90 H 0.09 0.67 -0.13 -0.55 8.46 8.54 1xsfA15 ARG 90 HA 0.18 0.13 0.55 -0.75 4.34 4.45 1xsfA15 ARG 90 HB2 -0.81 -0.03 0.09 -0.04 1.90 1.11 1xsfA15 ARG 90 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1xsfA15 ARG 90 HG2 0.06 -0.01 0.14 -0.04 1.67 1.82 1xsfA15 ARG 90 HG3 -0.09 0.08 -0.30 -0.04 1.67 1.32 1xsfA15 ARG 90 HD2 -0.35 -0.00 -0.10 -0.04 3.22 2.73 1xsfA15 ARG 90 HD3 -0.60 -0.06 -0.07 -0.04 3.22 2.45 1xsfA15 LEU 91 H -0.02 0.48 -0.36 -0.55 8.37 7.92 1xsfA15 LEU 91 HA -0.02 0.01 0.48 -0.75 4.35 4.07 1xsfA15 LEU 91 HB2 -0.01 0.13 0.09 -0.04 1.64 1.81 1xsfA15 LEU 91 HB3 0.00 -0.08 0.10 -0.04 1.64 1.61 1xsfA15 LEU 91 HG -0.01 0.50 0.26 -0.04 1.64 2.35 1xsfA15 LEU 91 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 1xsfA15 LEU 91 HD23 0.02 -0.07 -0.00 -0.04 0.89 0.79 1xsfA15 ARG 92 H -0.02 0.25 -0.42 -0.55 8.46 7.72 1xsfA15 ARG 92 HA -0.01 0.09 0.47 -0.75 4.34 4.13 1xsfA15 ARG 92 HB2 -0.03 -0.01 0.17 -0.04 1.90 1.98 1xsfA15 ARG 92 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 1xsfA15 ARG 92 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1xsfA15 ARG 92 HG3 -0.02 0.28 0.24 -0.04 1.67 2.13 1xsfA15 ARG 92 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1xsfA15 ARG 92 HD3 -0.03 -0.01 -0.17 -0.04 3.22 2.98 1xsfA15 GLN 93 H -0.03 0.65 0.19 -0.55 8.47 8.74 1xsfA15 GLN 93 HA -0.01 0.27 0.96 -0.75 4.36 4.83 1xsfA15 GLN 93 HB2 -0.04 0.00 0.06 -0.04 2.15 2.13 1xsfA15 GLN 93 HB3 -0.07 0.01 -0.04 -0.04 2.02 1.88 1xsfA15 GLN 93 HG2 -0.06 -0.21 -0.37 -0.04 2.40 1.73 1xsfA15 GLN 93 HG3 -0.14 -0.01 -0.10 -0.04 2.39 2.11 1xsfA15 GLN 93 HE21 0.04 0.14 -0.35 -0.04 6.97 6.75 1xsfA15 GLN 93 HE22 -0.23 -0.13 -0.42 -0.04 7.69 6.87 1xsfA15 GLY 94 H -0.04 0.29 -0.03 -0.55 8.43 8.11 1xsfA15 GLY 94 HA2 -0.28 0.34 0.44 -0.51 4.01 3.99 1xsfA15 GLY 94 HA3 0.03 -0.05 0.38 -0.51 4.01 3.86 1xsfA15 TRP 95 H 0.31 0.24 0.21 -0.55 7.97 8.18 1xsfA15 TRP 95 HA 0.66 0.12 0.93 -0.75 4.62 5.58 1xsfA15 TRP 95 HB2 0.07 0.02 0.13 -0.04 3.23 3.40 1xsfA15 TRP 95 HB3 0.11 0.03 0.19 -0.04 3.23 3.52 1xsfA15 TRP 95 HD1 0.02 0.07 0.01 -0.04 7.22 7.28 1xsfA15 TRP 95 HE1 -0.05 0.59 0.03 -0.04 10.20 10.73 1xsfA15 TRP 95 HE3 -0.55 -0.03 -0.03 -0.04 7.59 6.94 1xsfA15 TRP 95 HZ2 -0.25 0.05 -0.02 -0.04 7.44 7.18 1xsfA15 TRP 95 HZ3 -2.27 -0.06 -0.16 -0.04 7.13 4.60 1xsfA15 TRP 95 HH2 -1.06 -0.03 -0.04 -0.04 7.19 6.03 1xsfA15 GLY 96 H 0.17 0.47 -0.00 -0.55 8.43 8.53 1xsfA15 GLY 96 HA2 0.12 0.15 0.74 -0.51 4.01 4.51 1xsfA15 GLY 96 HA3 0.06 0.11 0.33 -0.51 4.01 4.00 1xsfA15 ALA 97 H -0.04 0.11 -0.20 -0.55 8.40 7.72 1xsfA15 ALA 97 HA -0.22 0.15 0.62 -0.75 4.34 4.13 1xsfA15 ALA 97 HB3 -0.77 0.00 -0.03 -0.04 1.41 0.57 1xsfA15 TRP 98 H 0.30 -0.04 -0.46 -0.55 7.97 7.21 1xsfA15 TRP 98 HA 0.09 0.23 0.87 -0.75 4.62 5.05 1xsfA15 TRP 98 HB2 0.31 -0.03 0.17 -0.04 3.23 3.63 1xsfA15 TRP 98 HB3 0.21 -0.07 -0.02 -0.04 3.23 3.32 1xsfA15 TRP 98 HD1 0.15 0.04 -0.05 -0.04 7.22 7.31 1xsfA15 TRP 98 HE1 -0.12 0.08 -0.08 -0.04 10.20 10.05 1xsfA15 TRP 98 HE3 0.02 -0.05 0.20 -0.04 7.59 7.72 1xsfA15 TRP 98 HZ2 -1.02 -0.07 -0.02 -0.04 7.44 6.29 1xsfA15 TRP 98 HZ3 -0.19 0.17 0.03 -0.04 7.13 7.10 1xsfA15 TRP 98 HH2 -0.43 0.09 0.07 -0.04 7.19 6.88 1xsfA15 PRO 99 HA 0.11 0.20 0.24 -0.51 4.44 4.48 1xsfA15 PRO 99 HB2 0.09 -0.13 0.20 -0.04 2.28 2.39 1xsfA15 PRO 99 HB3 0.06 0.09 0.16 -0.04 2.02 2.30 1xsfA15 PRO 99 HG2 0.06 0.05 0.07 -0.04 2.03 2.18 1xsfA15 PRO 99 HG3 0.05 0.13 -0.00 -0.04 2.03 2.17 1xsfA15 PRO 99 HD2 0.17 0.03 0.13 -0.04 3.68 3.97 1xsfA15 PRO 99 HD3 0.06 0.50 0.12 -0.04 3.65 4.30 1xsfA15 VAL 100 H 0.06 0.22 0.14 -0.55 8.24 8.11 1xsfA15 VAL 100 HA 0.03 0.07 0.37 -0.75 4.13 3.84 1xsfA15 VAL 100 HB 0.02 0.05 0.02 -0.04 2.12 2.17 1xsfA15 VAL 100 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 1xsfA15 VAL 100 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 1xsfA15 CYS 101 H 0.09 0.06 -0.48 -0.55 8.50 7.63 1xsfA15 CYS 101 HA 0.03 0.11 0.30 -0.75 4.58 4.27 1xsfA15 CYS 101 HB2 0.19 -0.01 -0.07 -0.04 2.97 3.05 1xsfA15 CYS 101 HB3 0.10 0.03 0.04 -0.04 2.97 3.10 1xsfA15 ALA 102 H 0.16 0.42 -0.43 -0.55 8.40 7.99 1xsfA15 ALA 102 HA -0.10 0.08 0.43 -0.75 4.34 3.99 1xsfA15 ALA 102 HB3 0.29 0.04 0.10 -0.04 1.41 1.80 1xsfA15 ALA 103 H -0.01 0.34 -0.10 -0.55 8.40 8.08 1xsfA15 ALA 103 HA -0.20 -0.06 0.47 -0.75 4.34 3.80 1xsfA15 ALA 103 HB3 -0.05 0.03 0.11 -0.04 1.41 1.47 1xsfA15 ARG 104 H -0.06 0.75 -0.09 -0.55 8.46 8.51 1xsfA15 ARG 104 HA -0.07 0.03 0.41 -0.75 4.34 3.96 1xsfA15 ARG 104 HB2 -0.03 0.10 0.06 -0.04 1.90 1.99 1xsfA15 ARG 104 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.69 1xsfA15 ARG 104 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.57 1xsfA15 ARG 104 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 1xsfA15 ARG 104 HD2 -0.01 0.15 -0.00 -0.04 3.22 3.31 1xsfA15 ARG 104 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1xsfA15 ALA 105 H -0.16 0.11 -0.86 -0.55 8.40 6.95 1xsfA15 ALA 105 HA -0.13 0.06 0.57 -0.75 4.34 4.09 1xsfA15 ALA 105 HB3 -0.22 -0.01 0.11 -0.04 1.41 1.26 1xsfA15 GLY 106 H -0.30 0.22 -0.21 -0.55 8.43 7.60 1xsfA15 GLY 106 HA2 -0.28 0.03 0.31 -0.51 4.01 3.56 1xsfA15 GLY 106 HA3 -0.31 0.12 0.91 -0.51 4.01 4.22 1xsfA15 ALA 107 H -0.46 0.10 0.19 -0.55 8.40 7.68 1xsfA15 ALA 107 HA -2.10 0.03 0.28 -0.75 4.34 1.79 1xsfA15 ALA 107 HB3 -0.49 -0.03 -0.11 -0.04 1.41 0.74 1xsfA15 ARG 108 H -1.69 0.12 0.03 -0.55 8.46 6.37 1xsfA15 ARG 108 HA -0.13 0.25 0.70 -0.75 4.34 4.40 1xsfA15 ARG 108 HB2 0.32 -0.02 0.03 -0.04 1.90 2.18 1xsfA15 ARG 108 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 1xsfA15 ARG 108 HG2 -0.20 0.08 -0.26 -0.04 1.67 1.25 1xsfA15 ARG 108 HG3 -0.52 0.15 -0.29 -0.04 1.67 0.97 1xsfA15 ARG 108 HD2 -0.13 0.03 -0.03 -0.04 3.22 3.05 1xsfA15 ARG 108 HD3 0.08 -0.07 -0.03 -0.04 3.22 3.17