============================================================================= 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 27.552 17.281 -38.581 -99.200 -91.000 TRP 31 1.040 10.377 2.364 -1.039 -99.200 -91.000 TRP6 31 1.020 9.837 2.650 1.228 -99.200 -91.000 TRP 43 1.040 5.616 -6.598 -3.809 -99.200 -91.000 TRP6 43 1.020 6.350 -4.370 -3.560 -99.200 -91.000 TYR 51 0.840 -1.387 -1.077 9.301 -99.200 -91.000 TYR 52 0.840 -5.437 -1.635 2.240 -99.200 -91.000 PHE 57 1.000 2.301 2.675 2.875 -99.200 -91.000 TRP 62 1.040 -2.722 3.504 -0.663 -99.200 -91.000 TRP6 62 1.020 -0.934 2.300 -1.603 -99.200 -91.000 TYR 70 0.840 0.094 6.512 -7.432 -99.200 -91.000 TRP 95 1.040 14.281 5.205 5.518 -99.200 -91.000 TRP6 95 1.020 13.942 4.094 3.477 -99.200 -91.000 TRP 98 1.040 8.008 0.860 5.816 -99.200 -91.000 TRP6 98 1.020 7.767 3.119 5.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA17 ASN 1 HA -0.01 -0.13 0.23 -0.75 4.76 4.10 1xsfA17 ASN 1 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1xsfA17 ASN 1 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 1xsfA17 ASN 1 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1xsfA17 ASN 1 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1xsfA17 VAL 2 H -0.01 0.11 0.09 -0.55 8.24 7.88 1xsfA17 VAL 2 HA -0.00 0.17 0.57 -0.75 4.13 4.11 1xsfA17 VAL 2 HB -0.00 0.02 0.08 -0.04 2.12 2.17 1xsfA17 VAL 2 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1xsfA17 VAL 2 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.96 1xsfA17 VAL 3 H -0.01 -0.03 -0.21 -0.55 8.24 7.44 1xsfA17 VAL 3 HA -0.01 0.06 0.46 -0.75 4.13 3.89 1xsfA17 VAL 3 HB -0.01 -0.04 0.06 -0.04 2.12 2.10 1xsfA17 VAL 3 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.94 1xsfA17 VAL 3 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1xsfA17 VAL 4 H -0.01 0.26 0.31 -0.55 8.24 8.26 1xsfA17 VAL 4 HA -0.01 0.16 0.89 -0.75 4.13 4.42 1xsfA17 VAL 4 HB -0.00 -0.05 0.04 -0.04 2.12 2.07 1xsfA17 VAL 4 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1xsfA17 VAL 4 HG23 -0.00 0.08 -0.04 -0.04 0.95 0.94 1xsfA17 THR 5 H -0.01 0.18 0.10 -0.55 8.28 8.00 1xsfA17 THR 5 HA -0.01 0.19 0.87 -0.75 4.39 4.69 1xsfA17 THR 5 HB -0.02 0.14 -0.03 -0.04 4.32 4.37 1xsfA17 THR 5 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 1xsfA17 PRO 6 HA 0.02 0.09 0.66 -0.51 4.44 4.70 1xsfA17 PRO 6 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 1xsfA17 PRO 6 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 1xsfA17 PRO 6 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1xsfA17 PRO 6 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1xsfA17 PRO 6 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1xsfA17 PRO 6 HD3 0.00 0.28 0.28 -0.04 3.65 4.16 1xsfA17 ALA 7 H 0.02 0.05 0.13 -0.55 8.40 8.06 1xsfA17 ALA 7 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 1xsfA17 ALA 7 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 1xsfA17 HIS 8 H 0.07 0.13 0.16 -0.55 8.41 8.22 1xsfA17 HIS 8 HA 0.00 0.01 0.33 -0.75 4.63 4.22 1xsfA17 HIS 8 HB2 0.00 -0.01 -0.21 -0.04 3.26 2.99 1xsfA17 HIS 8 HB3 0.00 0.22 0.13 -0.04 3.20 3.50 1xsfA17 HIS 8 HD2 0.00 -0.03 0.03 -0.04 6.97 6.93 1xsfA17 HIS 8 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.71 1xsfA17 GLU 9 H 0.03 -0.20 -0.72 -0.55 8.60 7.16 1xsfA17 GLU 9 HA 0.02 0.14 0.29 -0.75 4.29 3.99 1xsfA17 GLU 9 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 1xsfA17 GLU 9 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 1xsfA17 GLU 9 HG2 0.01 -0.12 0.02 -0.04 2.34 2.21 1xsfA17 GLU 9 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.13 1xsfA17 ALA 10 H -0.01 0.19 -0.04 -0.55 8.40 8.00 1xsfA17 ALA 10 HA -0.03 0.06 0.62 -0.75 4.34 4.24 1xsfA17 ALA 10 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 1xsfA17 VAL 11 H -0.01 0.15 -0.00 -0.55 8.24 7.83 1xsfA17 VAL 11 HA -0.00 0.11 0.38 -0.75 4.13 3.85 1xsfA17 VAL 11 HB -0.00 -0.01 0.08 -0.04 2.12 2.14 1xsfA17 VAL 11 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1xsfA17 VAL 11 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1xsfA17 VAL 12 H -0.01 -0.04 -0.32 -0.55 8.24 7.32 1xsfA17 VAL 12 HA -0.01 -0.05 0.27 -0.75 4.13 3.59 1xsfA17 VAL 12 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 1xsfA17 VAL 12 HG13 -0.01 0.07 -0.17 -0.04 0.97 0.82 1xsfA17 VAL 12 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1xsfA17 ARG 13 H -0.01 0.05 -0.04 -0.55 8.46 7.91 1xsfA17 ARG 13 HA -0.00 0.16 0.65 -0.75 4.34 4.40 1xsfA17 ARG 13 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.92 1xsfA17 ARG 13 HB3 -0.00 0.10 -0.02 -0.04 1.80 1.83 1xsfA17 ARG 13 HG2 -0.00 0.07 -0.06 -0.04 1.67 1.64 1xsfA17 ARG 13 HG3 -0.00 -0.11 -0.22 -0.04 1.67 1.29 1xsfA17 ARG 13 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 1xsfA17 ARG 13 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xsfA17 VAL 14 H -0.00 0.22 0.24 -0.55 8.24 8.14 1xsfA17 VAL 14 HA -0.00 0.14 0.74 -0.75 4.13 4.25 1xsfA17 VAL 14 HB -0.00 0.01 0.01 -0.04 2.12 2.10 1xsfA17 VAL 14 HG13 -0.00 -0.03 0.05 -0.04 0.97 0.95 1xsfA17 VAL 14 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.92 1xsfA17 GLY 15 H -0.00 0.08 0.02 -0.55 8.43 7.98 1xsfA17 GLY 15 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.77 1xsfA17 GLY 15 HA3 -0.00 0.25 0.83 -0.51 4.01 4.58 1xsfA17 THR 16 H -0.00 0.10 0.14 -0.55 8.28 7.97 1xsfA17 THR 16 HA -0.00 0.16 0.52 -0.75 4.39 4.32 1xsfA17 THR 16 HB -0.00 -0.01 0.11 -0.04 4.32 4.38 1xsfA17 THR 16 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 1xsfA17 LYS 17 H -0.00 -0.03 -0.08 -0.55 8.42 7.76 1xsfA17 LYS 17 HA -0.00 0.28 0.91 -0.75 4.32 4.76 1xsfA17 LYS 17 HB2 -0.00 -0.07 0.16 -0.04 1.87 1.92 1xsfA17 LYS 17 HB3 -0.00 0.10 0.02 -0.04 1.79 1.87 1xsfA17 LYS 17 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 1xsfA17 LYS 17 HG3 -0.00 0.09 -0.19 -0.04 1.46 1.32 1xsfA17 LYS 17 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 1xsfA17 LYS 17 HD3 -0.00 -0.24 -0.00 -0.04 1.68 1.40 1xsfA17 LYS 17 HE2 -0.00 0.01 0.06 -0.04 2.99 3.01 1xsfA17 LYS 17 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1xsfA17 PRO 18 HA -0.00 0.05 0.61 -0.51 4.44 4.59 1xsfA17 PRO 18 HB2 0.00 0.03 -0.01 -0.04 2.28 2.25 1xsfA17 PRO 18 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1xsfA17 PRO 18 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1xsfA17 PRO 18 HG3 -0.00 0.12 -0.09 -0.04 2.03 2.02 1xsfA17 PRO 18 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1xsfA17 PRO 18 HD3 -0.00 0.50 0.06 -0.04 3.65 4.17 1xsfA17 GLY 19 H -0.00 0.09 0.17 -0.55 8.43 8.15 1xsfA17 GLY 19 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1xsfA17 GLY 19 HA3 0.00 0.18 0.55 -0.51 4.01 4.23 1xsfA17 THR 20 H -0.00 -0.01 0.04 -0.55 8.28 7.76 1xsfA17 THR 20 HA -0.00 0.15 0.48 -0.75 4.39 4.27 1xsfA17 THR 20 HB -0.00 -0.03 0.06 -0.04 4.32 4.30 1xsfA17 THR 20 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 1xsfA17 GLU 21 H -0.00 0.07 -0.11 -0.55 8.60 8.01 1xsfA17 GLU 21 HA -0.01 0.16 0.72 -0.75 4.29 4.41 1xsfA17 GLU 21 HB2 -0.01 -0.04 -0.05 -0.04 2.09 1.95 1xsfA17 GLU 21 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1xsfA17 GLU 21 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.28 1xsfA17 GLU 21 HG3 -0.01 -0.10 -0.55 -0.04 2.34 1.64 1xsfA17 VAL 22 H -0.02 0.12 0.06 -0.55 8.24 7.85 1xsfA17 VAL 22 HA -0.01 0.15 0.57 -0.75 4.13 4.09 1xsfA17 VAL 22 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 1xsfA17 VAL 22 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1xsfA17 VAL 22 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 1xsfA17 PRO 23 HA -0.01 0.07 0.28 -0.51 4.44 4.27 1xsfA17 PRO 23 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.27 1xsfA17 PRO 23 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1xsfA17 PRO 23 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1xsfA17 PRO 23 HG3 -0.00 0.05 0.12 -0.04 2.03 2.16 1xsfA17 PRO 23 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1xsfA17 PRO 23 HD3 -0.00 0.22 0.33 -0.04 3.65 4.15 1xsfA17 PRO 24 HA -0.01 -0.02 0.39 -0.51 4.44 4.29 1xsfA17 PRO 24 HB2 0.00 0.04 -0.11 -0.04 2.28 2.17 1xsfA17 PRO 24 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1xsfA17 PRO 24 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1xsfA17 PRO 24 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1xsfA17 PRO 24 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 1xsfA17 PRO 24 HD3 -0.01 0.17 0.13 -0.04 3.65 3.91 1xsfA17 VAL 25 H 0.01 0.10 0.17 -0.55 8.24 7.96 1xsfA17 VAL 25 HA 0.04 0.18 0.67 -0.75 4.13 4.27 1xsfA17 VAL 25 HB 0.03 0.11 0.09 -0.04 2.12 2.30 1xsfA17 VAL 25 HG13 0.07 -0.02 0.05 -0.04 0.97 1.03 1xsfA17 VAL 25 HG23 0.15 -0.09 -0.04 -0.04 0.95 0.93 1xsfA17 ILE 26 H 0.05 0.24 0.20 -0.55 8.25 8.20 1xsfA17 ILE 26 HA 0.03 0.20 0.63 -0.75 4.18 4.29 1xsfA17 ILE 26 HB 0.04 0.00 0.09 -0.04 1.89 1.98 1xsfA17 ILE 26 HG12 0.03 0.03 0.06 -0.04 1.49 1.57 1xsfA17 ILE 26 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1xsfA17 ILE 26 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1xsfA17 ILE 26 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1xsfA17 ASP 27 H 0.11 0.07 -0.02 -0.55 8.40 8.01 1xsfA17 ASP 27 HA 0.01 0.32 0.70 -0.75 4.63 4.90 1xsfA17 ASP 27 HB2 0.24 -0.01 0.01 -0.04 2.71 2.91 1xsfA17 ASP 27 HB3 0.05 0.08 0.14 -0.04 2.70 2.93 1xsfA17 GLY 28 H 0.12 0.24 -0.51 -0.55 8.43 7.74 1xsfA17 GLY 28 HA2 0.48 0.08 0.35 -0.51 4.01 4.41 1xsfA17 GLY 28 HA3 0.23 0.10 0.23 -0.51 4.01 4.06 1xsfA17 SER 29 H 0.04 0.15 -0.77 -0.55 8.46 7.33 1xsfA17 SER 29 HA 0.07 0.12 0.66 -0.75 4.49 4.58 1xsfA17 SER 29 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 1xsfA17 SER 29 HB3 -0.05 0.10 0.03 -0.04 3.93 3.97 1xsfA17 ILE 30 H -0.14 0.24 -0.12 -0.55 8.25 7.68 1xsfA17 ILE 30 HA -0.23 0.22 0.46 -0.75 4.18 3.87 1xsfA17 ILE 30 HB -0.72 -0.07 -0.11 -0.04 1.89 0.95 1xsfA17 ILE 30 HG12 -0.29 0.20 0.23 -0.04 1.49 1.59 1xsfA17 ILE 30 HG13 -0.23 0.02 0.03 -0.04 1.21 0.99 1xsfA17 ILE 30 HG23 -0.79 0.06 -0.42 -0.04 0.93 -0.26 1xsfA17 ILE 30 HD13 -0.23 0.06 0.03 -0.04 0.88 0.69 1xsfA17 TRP 31 H -0.06 0.19 -0.25 -0.55 7.97 7.30 1xsfA17 TRP 31 HA -0.11 0.10 0.29 -0.75 4.62 4.15 1xsfA17 TRP 31 HB2 0.14 -0.07 0.08 -0.04 3.23 3.34 1xsfA17 TRP 31 HB3 0.15 -0.03 -0.05 -0.04 3.23 3.27 1xsfA17 TRP 31 HD1 0.01 -0.15 -0.30 -0.04 7.22 6.74 1xsfA17 TRP 31 HE1 -0.14 0.03 -0.10 -0.04 10.20 9.95 1xsfA17 TRP 31 HE3 -0.45 -0.05 -0.05 -0.04 7.59 7.00 1xsfA17 TRP 31 HZ2 -0.77 0.07 -0.15 -0.04 7.44 6.55 1xsfA17 TRP 31 HZ3 -3.00 -0.01 -0.07 -0.04 7.13 4.01 1xsfA17 TRP 31 HH2 -2.23 -0.07 -0.01 -0.04 7.19 4.84 1xsfA17 ASP 32 H 0.29 0.42 -0.41 -0.55 8.40 8.16 1xsfA17 ASP 32 HA 0.46 -0.01 0.52 -0.75 4.63 4.84 1xsfA17 ASP 32 HB2 0.50 -0.06 0.11 -0.04 2.71 3.22 1xsfA17 ASP 32 HB3 0.23 0.12 0.20 -0.04 2.70 3.21 1xsfA17 ALA 33 H 0.07 0.56 -0.30 -0.55 8.40 8.18 1xsfA17 ALA 33 HA 0.04 0.06 0.46 -0.75 4.34 4.15 1xsfA17 ALA 33 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1xsfA17 ILE 34 H 0.00 0.50 -0.32 -0.55 8.25 7.89 1xsfA17 ILE 34 HA 0.04 0.06 0.48 -0.75 4.18 4.01 1xsfA17 ILE 34 HB 0.08 0.05 0.10 -0.04 1.89 2.08 1xsfA17 ILE 34 HG12 0.03 -0.12 -0.41 -0.04 1.49 0.95 1xsfA17 ILE 34 HG13 -0.11 0.31 0.03 -0.04 1.21 1.40 1xsfA17 ILE 34 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 1xsfA17 ILE 34 HD13 -0.31 -0.04 -0.12 -0.04 0.88 0.36 1xsfA17 ALA 35 H -0.05 0.56 -0.24 -0.55 8.40 8.12 1xsfA17 ALA 35 HA -0.23 0.27 0.34 -0.75 4.34 3.96 1xsfA17 ALA 35 HB3 -0.92 -0.01 -0.03 -0.04 1.41 0.42 1xsfA17 GLY 36 H -0.03 0.47 -0.59 -0.55 8.43 7.74 1xsfA17 GLY 36 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1xsfA17 GLY 36 HA3 0.03 0.14 0.21 -0.51 4.01 3.88 1xsfA17 CYS 37 H -0.00 0.22 -0.69 -0.55 8.50 7.48 1xsfA17 CYS 37 HA 0.02 0.17 0.70 -0.75 4.58 4.72 1xsfA17 CYS 37 HB2 0.02 0.14 0.06 -0.04 2.97 3.14 1xsfA17 CYS 37 HB3 0.04 -0.01 0.26 -0.04 2.97 3.23 1xsfA17 GLU 38 H 0.03 0.69 0.19 -0.55 8.60 8.97 1xsfA17 GLU 38 HA 0.05 0.14 0.55 -0.75 4.29 4.27 1xsfA17 GLU 38 HB2 0.10 0.05 0.02 -0.04 2.09 2.22 1xsfA17 GLU 38 HB3 0.09 0.00 0.02 -0.04 1.99 2.07 1xsfA17 GLU 38 HG2 0.11 -0.05 -0.06 -0.04 2.34 2.30 1xsfA17 GLU 38 HG3 0.17 0.04 0.04 -0.04 2.34 2.55 1xsfA17 ALA 39 H -0.02 0.18 -0.02 -0.55 8.40 7.99 1xsfA17 ALA 39 HA -0.01 0.20 0.79 -0.75 4.34 4.57 1xsfA17 ALA 39 HB3 -0.09 0.04 0.18 -0.04 1.41 1.50 1xsfA17 GLY 40 H -0.01 0.05 -0.60 -0.55 8.43 7.33 1xsfA17 GLY 40 HA2 0.01 0.23 0.20 -0.51 4.01 3.94 1xsfA17 GLY 40 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 1xsfA17 GLY 41 H -0.05 0.29 -0.19 -0.55 8.43 7.93 1xsfA17 GLY 41 HA2 -0.05 -0.07 -0.04 -0.51 4.01 3.34 1xsfA17 GLY 41 HA3 0.07 0.16 0.63 -0.51 4.01 4.37 1xsfA17 ASN 42 H -0.14 0.17 -0.13 -0.55 8.53 7.89 1xsfA17 ASN 42 HA 0.14 0.19 0.85 -0.75 4.76 5.18 1xsfA17 ASN 42 HB2 0.02 0.30 -0.23 -0.04 2.88 2.93 1xsfA17 ASN 42 HB3 0.02 -0.12 0.21 -0.04 2.79 2.86 1xsfA17 ASN 42 HD21 0.05 -0.01 -0.04 -0.04 7.03 7.00 1xsfA17 ASN 42 HD22 0.05 0.16 -0.10 -0.04 7.74 7.81 1xsfA17 TRP 43 H 0.49 0.33 0.03 -0.55 7.97 8.27 1xsfA17 TRP 43 HA 0.08 0.01 0.38 -0.75 4.62 4.33 1xsfA17 TRP 43 HB2 0.05 0.08 0.00 -0.04 3.23 3.32 1xsfA17 TRP 43 HB3 0.06 0.11 0.02 -0.04 3.23 3.38 1xsfA17 TRP 43 HD1 0.05 0.09 -0.09 -0.04 7.22 7.23 1xsfA17 TRP 43 HE1 0.06 0.10 -0.07 -0.04 10.20 10.26 1xsfA17 TRP 43 HE3 0.11 0.13 -0.04 -0.04 7.59 7.75 1xsfA17 TRP 43 HZ2 0.10 0.04 -0.02 -0.04 7.44 7.52 1xsfA17 TRP 43 HZ3 0.10 0.02 0.01 -0.04 7.13 7.22 1xsfA17 TRP 43 HH2 0.15 -0.01 -0.21 -0.04 7.19 7.07 1xsfA17 ALA 44 H 0.19 0.01 -0.50 -0.55 8.40 7.55 1xsfA17 ALA 44 HA 0.11 0.27 0.78 -0.75 4.34 4.74 1xsfA17 ALA 44 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 1xsfA17 ILE 45 H 0.07 0.18 -0.32 -0.55 8.25 7.63 1xsfA17 ILE 45 HA 0.03 0.12 0.40 -0.75 4.18 3.97 1xsfA17 ILE 45 HB 0.02 0.08 0.16 -0.04 1.89 2.10 1xsfA17 ILE 45 HG12 -0.01 -0.12 -0.07 -0.04 1.49 1.25 1xsfA17 ILE 45 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 1xsfA17 ILE 45 HG23 0.00 -0.07 -0.09 -0.04 0.93 0.74 1xsfA17 ILE 45 HD13 -0.00 0.05 0.02 -0.04 0.88 0.90 1xsfA17 ASN 46 H -0.00 0.24 0.02 -0.55 8.53 8.24 1xsfA17 ASN 46 HA -0.06 0.04 0.65 -0.75 4.76 4.64 1xsfA17 ASN 46 HB2 0.03 0.10 -0.18 -0.04 2.88 2.78 1xsfA17 ASN 46 HB3 -0.01 0.07 0.16 -0.04 2.79 2.97 1xsfA17 ASN 46 HD21 0.15 -0.04 0.04 -0.04 7.03 7.14 1xsfA17 ASN 46 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.70 1xsfA17 THR 47 H -0.08 0.18 0.01 -0.55 8.28 7.83 1xsfA17 THR 47 HA -0.06 0.17 0.50 -0.75 4.39 4.26 1xsfA17 THR 47 HB -0.09 0.07 0.02 -0.04 4.32 4.27 1xsfA17 THR 47 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.16 1xsfA17 GLY 48 H -0.17 0.03 -0.12 -0.55 8.43 7.63 1xsfA17 GLY 48 HA2 -0.15 0.02 0.24 -0.51 4.01 3.61 1xsfA17 GLY 48 HA3 -0.10 0.29 0.70 -0.51 4.01 4.39 1xsfA17 ASN 49 H -0.24 0.03 0.01 -0.55 8.53 7.78 1xsfA17 ASN 49 HA -0.25 0.23 0.34 -0.75 4.76 4.32 1xsfA17 ASN 49 HB2 -0.59 -0.09 0.02 -0.04 2.88 2.18 1xsfA17 ASN 49 HB3 -0.76 0.07 0.12 -0.04 2.79 2.18 1xsfA17 ASN 49 HD21 -0.20 0.06 -0.23 -0.04 7.03 6.62 1xsfA17 ASN 49 HD22 -0.15 0.07 -0.12 -0.04 7.74 7.51 1xsfA17 GLY 50 H -0.27 0.10 -0.76 -0.55 8.43 6.95 1xsfA17 GLY 50 HA2 -0.17 0.06 0.28 -0.51 4.01 3.68 1xsfA17 GLY 50 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 1xsfA17 TYR 51 H -0.23 -0.05 -0.40 -0.55 8.29 7.05 1xsfA17 TYR 51 HA -0.22 0.26 0.53 -0.75 4.56 4.38 1xsfA17 TYR 51 HB2 -0.12 -0.04 -0.23 -0.04 3.06 2.62 1xsfA17 TYR 51 HB3 -0.04 0.07 -0.73 -0.04 2.98 2.24 1xsfA17 TYR 51 HD2 -0.06 -0.00 -0.61 -0.04 7.15 6.44 1xsfA17 TYR 51 HE2 -0.03 0.03 -0.00 -0.04 6.85 6.80 1xsfA17 TYR 52 H 0.03 0.39 0.09 -0.55 8.29 8.24 1xsfA17 TYR 52 HA -0.09 0.22 0.96 -0.75 4.56 4.90 1xsfA17 TYR 52 HB2 -0.51 -0.04 0.08 -0.04 3.06 2.55 1xsfA17 TYR 52 HB3 -0.26 -0.10 0.12 -0.04 2.98 2.71 1xsfA17 TYR 52 HD2 -0.30 0.09 -0.06 -0.04 7.15 6.85 1xsfA17 TYR 52 HE2 -0.14 0.03 -0.02 -0.04 6.85 6.67 1xsfA17 GLY 53 H 0.08 0.10 0.12 -0.55 8.43 8.18 1xsfA17 GLY 53 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 1xsfA17 GLY 53 HA3 0.09 0.21 0.02 -0.51 4.01 3.82 1xsfA17 GLY 54 H -0.07 0.47 0.22 -0.55 8.43 8.51 1xsfA17 GLY 54 HA2 -0.94 -0.04 0.24 -0.51 4.01 2.76 1xsfA17 GLY 54 HA3 -0.15 0.13 0.77 -0.51 4.01 4.25 1xsfA17 VAL 55 H 0.05 0.23 0.16 -0.55 8.24 8.12 1xsfA17 VAL 55 HA 0.08 0.13 0.47 -0.75 4.13 4.06 1xsfA17 VAL 55 HB 0.64 0.02 0.02 -0.04 2.12 2.76 1xsfA17 VAL 55 HG13 0.10 -0.01 -0.01 -0.04 0.97 1.00 1xsfA17 VAL 55 HG23 0.37 -0.01 -0.02 -0.04 0.95 1.24 1xsfA17 GLN 56 H 0.18 0.12 -0.50 -0.55 8.47 7.72 1xsfA17 GLN 56 HA 0.14 0.59 0.23 -0.75 4.36 4.57 1xsfA17 GLN 56 HB2 0.08 0.02 -0.40 -0.04 2.15 1.80 1xsfA17 GLN 56 HB3 0.17 0.10 -0.23 -0.04 2.02 2.02 1xsfA17 GLN 56 HG2 0.18 -0.05 -0.07 -0.04 2.40 2.42 1xsfA17 GLN 56 HG3 0.07 -0.04 -0.31 -0.04 2.39 2.06 1xsfA17 GLN 56 HE21 -0.01 0.08 -0.06 -0.04 6.97 6.94 1xsfA17 GLN 56 HE22 -0.01 -0.08 -0.08 -0.04 7.69 7.48 1xsfA17 PHE 57 H 0.48 0.05 -0.09 -0.55 8.34 8.24 1xsfA17 PHE 57 HA -0.34 0.33 1.03 -0.75 4.62 4.89 1xsfA17 PHE 57 HB2 -0.27 -0.13 0.12 -0.04 3.15 2.83 1xsfA17 PHE 57 HB3 -0.14 0.14 -0.09 -0.04 3.06 2.94 1xsfA17 PHE 57 HD2 0.12 -0.06 -0.14 -0.04 7.28 7.16 1xsfA17 PHE 57 HE2 0.24 0.03 -0.16 -0.04 7.38 7.45 1xsfA17 PHE 57 HZ 0.10 -0.06 -0.16 -0.04 7.32 7.16 1xsfA17 ASP 58 H -0.31 0.13 0.13 -0.55 8.40 7.81 1xsfA17 ASP 58 HA -0.11 0.24 0.05 -0.75 4.63 4.05 1xsfA17 ASP 58 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 1xsfA17 ASP 58 HB3 -0.85 0.14 0.05 -0.04 2.70 2.00 1xsfA17 GLN 59 H 0.13 0.69 0.34 -0.55 8.47 9.08 1xsfA17 GLN 59 HA 0.11 0.06 0.46 -0.75 4.36 4.23 1xsfA17 GLN 59 HB2 0.38 0.11 0.22 -0.04 2.15 2.81 1xsfA17 GLN 59 HB3 0.14 -0.04 0.21 -0.04 2.02 2.28 1xsfA17 GLN 59 HG2 0.10 0.03 0.02 -0.04 2.40 2.52 1xsfA17 GLN 59 HG3 0.10 -0.06 -0.15 -0.04 2.39 2.24 1xsfA17 GLN 59 HE21 -0.07 0.19 0.11 -0.04 6.97 7.16 1xsfA17 GLN 59 HE22 0.04 -0.03 0.04 -0.04 7.69 7.69 1xsfA17 GLY 60 H 0.07 0.10 -0.16 -0.55 8.43 7.89 1xsfA17 GLY 60 HA2 0.07 0.15 0.33 -0.51 4.01 4.05 1xsfA17 GLY 60 HA3 0.05 0.10 0.29 -0.51 4.01 3.94 1xsfA17 THR 61 H 0.05 0.07 -0.13 -0.55 8.28 7.71 1xsfA17 THR 61 HA 0.07 0.14 0.47 -0.75 4.39 4.32 1xsfA17 THR 61 HB 0.22 0.01 0.07 -0.04 4.32 4.57 1xsfA17 THR 61 HG23 0.16 0.02 -0.08 -0.04 1.22 1.28 1xsfA17 TRP 62 H 0.15 0.52 -0.22 -0.55 7.97 7.87 1xsfA17 TRP 62 HA -0.05 0.02 0.31 -0.75 4.62 4.15 1xsfA17 TRP 62 HB2 -0.57 0.07 -0.01 -0.04 3.23 2.68 1xsfA17 TRP 62 HB3 -0.17 0.11 0.17 -0.04 3.23 3.30 1xsfA17 TRP 62 HD1 -0.12 0.09 -0.25 -0.04 7.22 6.89 1xsfA17 TRP 62 HE1 -0.09 0.45 -0.46 -0.04 10.20 10.07 1xsfA17 TRP 62 HE3 -0.93 0.01 -0.06 -0.04 7.59 6.57 1xsfA17 TRP 62 HZ2 0.02 0.19 -0.22 -0.04 7.44 7.39 1xsfA17 TRP 62 HZ3 0.11 -0.03 0.02 -0.04 7.13 7.20 1xsfA17 TRP 62 HH2 0.04 0.03 -0.16 -0.04 7.19 7.05 1xsfA17 GLU 63 H 0.22 0.70 -0.16 -0.55 8.60 8.81 1xsfA17 GLU 63 HA 0.06 -0.17 0.45 -0.75 4.29 3.88 1xsfA17 GLU 63 HB2 0.14 -0.02 0.15 -0.04 2.09 2.31 1xsfA17 GLU 63 HB3 0.09 0.13 0.23 -0.04 1.99 2.40 1xsfA17 GLU 63 HG2 0.03 0.06 -0.28 -0.04 2.34 2.11 1xsfA17 GLU 63 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1xsfA17 ALA 64 H 0.05 0.36 -0.31 -0.55 8.40 7.95 1xsfA17 ALA 64 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1xsfA17 ALA 64 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1xsfA17 ASN 65 H -0.02 0.51 -0.12 -0.55 8.53 8.36 1xsfA17 ASN 65 HA -0.04 0.13 0.64 -0.75 4.76 4.74 1xsfA17 ASN 65 HB2 -0.08 -0.05 0.07 -0.04 2.88 2.78 1xsfA17 ASN 65 HB3 -0.05 -0.02 0.16 -0.04 2.79 2.84 1xsfA17 ASN 65 HD21 -0.01 0.09 -0.22 -0.04 7.03 6.85 1xsfA17 ASN 65 HD22 0.01 -0.04 -0.11 -0.04 7.74 7.56 1xsfA17 GLY 66 H -0.14 0.14 -0.43 -0.55 8.43 7.45 1xsfA17 GLY 66 HA2 -0.13 0.09 0.27 -0.51 4.01 3.73 1xsfA17 GLY 66 HA3 -0.14 0.17 0.51 -0.51 4.01 4.05 1xsfA17 GLY 67 H -0.55 0.65 0.18 -0.55 8.43 8.16 1xsfA17 GLY 67 HA2 -0.23 0.13 0.46 -0.51 4.01 3.87 1xsfA17 GLY 67 HA3 -2.11 0.02 0.23 -0.51 4.01 1.64 1xsfA17 LEU 68 H -0.09 0.12 -0.23 -0.55 8.37 7.62 1xsfA17 LEU 68 HA 0.29 0.02 -0.45 -0.75 4.35 3.46 1xsfA17 LEU 68 HB2 -0.00 0.08 -0.11 -0.04 1.64 1.56 1xsfA17 LEU 68 HB3 0.06 0.03 0.00 -0.04 1.64 1.69 1xsfA17 LEU 68 HG 0.07 -0.05 0.07 -0.04 1.64 1.69 1xsfA17 LEU 68 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 1xsfA17 LEU 68 HD23 0.32 -0.00 0.02 -0.04 0.89 1.19 1xsfA17 ARG 69 H -0.22 0.16 -0.94 -0.55 8.46 6.91 1xsfA17 ARG 69 HA -0.13 0.08 0.27 -0.75 4.34 3.80 1xsfA17 ARG 69 HB2 -0.29 -0.01 0.03 -0.04 1.90 1.59 1xsfA17 ARG 69 HB3 -0.30 -0.02 -0.00 -0.04 1.80 1.44 1xsfA17 ARG 69 HG2 -1.36 0.03 0.00 -0.04 1.67 0.30 1xsfA17 ARG 69 HG3 -1.14 -0.04 -0.30 -0.04 1.67 0.15 1xsfA17 ARG 69 HD2 -0.44 0.16 0.09 -0.04 3.22 2.98 1xsfA17 ARG 69 HD3 -0.75 -0.06 -0.01 -0.04 3.22 2.36 1xsfA17 TYR 70 H -0.14 0.42 -0.25 -0.55 8.29 7.77 1xsfA17 TYR 70 HA 0.01 0.15 0.77 -0.75 4.56 4.74 1xsfA17 TYR 70 HB2 0.08 0.05 0.07 -0.04 3.06 3.21 1xsfA17 TYR 70 HB3 0.03 -0.10 0.09 -0.04 2.98 2.95 1xsfA17 TYR 70 HD2 -0.15 0.01 0.08 -0.04 7.15 7.04 1xsfA17 TYR 70 HE2 -0.17 0.01 -0.10 -0.04 6.85 6.55 1xsfA17 ALA 71 H 0.27 0.48 -0.14 -0.55 8.40 8.46 1xsfA17 ALA 71 HA 0.11 0.17 0.39 -0.75 4.34 4.25 1xsfA17 ALA 71 HB3 0.18 0.04 -0.09 -0.04 1.41 1.51 1xsfA17 PRO 72 HA 0.18 -0.05 0.37 -0.51 4.44 4.43 1xsfA17 PRO 72 HB2 -0.06 0.01 -0.00 -0.04 2.28 2.19 1xsfA17 PRO 72 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1xsfA17 PRO 72 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1xsfA17 PRO 72 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1xsfA17 PRO 72 HD2 0.02 0.09 0.15 -0.04 3.68 3.89 1xsfA17 PRO 72 HD3 0.05 0.35 0.13 -0.04 3.65 4.15 1xsfA17 ARG 73 H -0.14 0.12 -1.08 -0.55 8.46 6.81 1xsfA17 ARG 73 HA -1.53 0.09 0.47 -0.75 4.34 2.63 1xsfA17 ARG 73 HB2 -1.00 -0.07 -0.01 -0.04 1.90 0.77 1xsfA17 ARG 73 HB3 -0.63 0.15 -0.21 -0.04 1.80 1.06 1xsfA17 ARG 73 HG2 -0.19 -0.00 -0.10 -0.04 1.67 1.33 1xsfA17 ARG 73 HG3 -0.22 -0.15 -0.26 -0.04 1.67 1.00 1xsfA17 ARG 73 HD2 -0.10 0.04 -0.13 -0.04 3.22 2.99 1xsfA17 ARG 73 HD3 -0.06 0.07 -0.12 -0.04 3.22 3.07 1xsfA17 ALA 74 H -1.48 0.17 0.05 -0.55 8.40 6.59 1xsfA17 ALA 74 HA -0.92 0.07 0.26 -0.75 4.34 2.99 1xsfA17 ALA 74 HB3 -0.57 -0.00 -0.01 -0.04 1.41 0.80 1xsfA17 ASP 75 H -0.21 -0.05 -0.40 -0.55 8.40 7.20 1xsfA17 ASP 75 HA 0.08 0.44 0.62 -0.75 4.63 5.02 1xsfA17 ASP 75 HB2 0.06 0.05 0.15 -0.04 2.71 2.92 1xsfA17 ASP 75 HB3 0.06 -0.18 0.05 -0.04 2.70 2.59 1xsfA17 LEU 76 H -0.08 0.28 -0.58 -0.55 8.37 7.44 1xsfA17 LEU 76 HA 0.01 0.17 0.87 -0.75 4.35 4.65 1xsfA17 LEU 76 HB2 -0.06 -0.10 -0.03 -0.04 1.64 1.41 1xsfA17 LEU 76 HB3 -0.01 0.03 0.09 -0.04 1.64 1.70 1xsfA17 LEU 76 HG 0.03 0.06 -0.08 -0.04 1.64 1.60 1xsfA17 LEU 76 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1xsfA17 LEU 76 HD23 0.00 -0.03 0.01 -0.04 0.89 0.84 1xsfA17 ALA 77 H 0.09 0.10 0.00 -0.55 8.40 8.05 1xsfA17 ALA 77 HA 0.07 0.22 0.87 -0.75 4.34 4.75 1xsfA17 ALA 77 HB3 0.20 0.02 -0.05 -0.04 1.41 1.53 1xsfA17 THR 78 H 0.03 0.10 0.12 -0.55 8.28 7.98 1xsfA17 THR 78 HA -0.05 0.26 0.36 -0.75 4.39 4.21 1xsfA17 THR 78 HB -0.17 -0.09 0.16 -0.04 4.32 4.18 1xsfA17 THR 78 HG23 -0.03 0.05 0.01 -0.04 1.22 1.21 1xsfA17 ARG 79 H -0.44 0.23 0.15 -0.55 8.46 7.84 1xsfA17 ARG 79 HA -0.80 0.08 0.26 -0.75 4.34 3.13 1xsfA17 ARG 79 HB2 -0.47 -0.00 0.13 -0.04 1.90 1.51 1xsfA17 ARG 79 HB3 -0.93 0.03 0.03 -0.04 1.80 0.89 1xsfA17 ARG 79 HG2 -3.22 0.01 0.06 -0.04 1.67 -1.52 1xsfA17 ARG 79 HG3 -0.92 -0.02 0.15 -0.04 1.67 0.84 1xsfA17 ARG 79 HD2 -0.49 0.06 0.03 -0.04 3.22 2.78 1xsfA17 ARG 79 HD3 -0.42 0.00 0.03 -0.04 3.22 2.79 1xsfA17 GLU 80 H -0.18 0.13 -0.16 -0.55 8.60 7.85 1xsfA17 GLU 80 HA -0.06 0.03 0.30 -0.75 4.29 3.80 1xsfA17 GLU 80 HB2 -0.09 0.11 -0.02 -0.04 2.09 2.05 1xsfA17 GLU 80 HB3 -0.08 0.04 0.05 -0.04 1.99 1.96 1xsfA17 GLU 80 HG2 -0.10 -0.12 -0.07 -0.04 2.34 2.01 1xsfA17 GLU 80 HG3 -0.07 0.11 -0.06 -0.04 2.34 2.27 1xsfA17 GLU 81 H -0.08 0.27 -0.37 -0.55 8.60 7.86 1xsfA17 GLU 81 HA -0.53 0.12 0.58 -0.75 4.29 3.71 1xsfA17 GLU 81 HB2 -0.22 0.05 0.07 -0.04 2.09 1.94 1xsfA17 GLU 81 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 1xsfA17 GLU 81 HG2 0.31 -0.01 -0.16 -0.04 2.34 2.44 1xsfA17 GLU 81 HG3 0.35 0.06 -0.37 -0.04 2.34 2.33 1xsfA17 GLN 82 H 0.18 0.48 -0.06 -0.55 8.47 8.53 1xsfA17 GLN 82 HA 0.49 0.00 0.33 -0.75 4.36 4.43 1xsfA17 GLN 82 HB2 0.67 0.07 0.11 -0.04 2.15 2.96 1xsfA17 GLN 82 HB3 0.50 -0.12 0.03 -0.04 2.02 2.39 1xsfA17 GLN 82 HG2 0.47 -0.01 0.11 -0.04 2.40 2.92 1xsfA17 GLN 82 HG3 0.67 -0.03 0.05 -0.04 2.39 3.04 1xsfA17 GLN 82 HE21 0.32 0.21 -0.17 -0.04 6.97 7.28 1xsfA17 GLN 82 HE22 0.58 -0.06 -0.07 -0.04 7.69 8.10 1xsfA17 ILE 83 H 0.04 0.66 -0.25 -0.55 8.25 8.15 1xsfA17 ILE 83 HA -0.75 -0.01 0.42 -0.75 4.18 3.08 1xsfA17 ILE 83 HB -0.04 0.13 0.11 -0.04 1.89 2.05 1xsfA17 ILE 83 HG12 0.41 -0.11 -0.05 -0.04 1.49 1.71 1xsfA17 ILE 83 HG13 0.27 0.04 -0.03 -0.04 1.21 1.45 1xsfA17 ILE 83 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.77 1xsfA17 ILE 83 HD13 0.13 -0.04 -0.25 -0.04 0.88 0.69 1xsfA17 ALA 84 H -0.24 0.43 -0.26 -0.55 8.40 7.78 1xsfA17 ALA 84 HA -0.16 0.00 0.29 -0.75 4.34 3.73 1xsfA17 ALA 84 HB3 -0.34 0.05 0.14 -0.04 1.41 1.22 1xsfA17 VAL 85 H -0.32 0.52 -0.16 -0.55 8.24 7.74 1xsfA17 VAL 85 HA -0.17 0.15 0.41 -0.75 4.13 3.76 1xsfA17 VAL 85 HB -0.10 0.01 0.09 -0.04 2.12 2.07 1xsfA17 VAL 85 HG13 -0.22 -0.03 -0.07 -0.04 0.97 0.60 1xsfA17 VAL 85 HG23 -1.09 0.09 -0.06 -0.04 0.95 -0.15 1xsfA17 ALA 86 H -0.24 0.65 -0.05 -0.55 8.40 8.21 1xsfA17 ALA 86 HA -0.45 -0.06 0.44 -0.75 4.34 3.51 1xsfA17 ALA 86 HB3 -1.74 0.01 0.09 -0.04 1.41 -0.27 1xsfA17 GLU 87 H -0.39 0.43 -0.60 -0.55 8.60 7.49 1xsfA17 GLU 87 HA 0.04 -0.04 0.42 -0.75 4.29 3.96 1xsfA17 GLU 87 HB2 -0.11 0.42 0.23 -0.04 2.09 2.60 1xsfA17 GLU 87 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1xsfA17 GLU 87 HG2 -0.09 0.30 -0.13 -0.04 2.34 2.38 1xsfA17 GLU 87 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1xsfA17 VAL 88 H -0.10 0.43 -0.14 -0.55 8.24 7.89 1xsfA17 VAL 88 HA -0.02 0.07 0.54 -0.75 4.13 3.96 1xsfA17 VAL 88 HB -0.03 0.06 0.17 -0.04 2.12 2.28 1xsfA17 VAL 88 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 1xsfA17 VAL 88 HG23 -0.04 0.07 0.12 -0.04 0.95 1.06 1xsfA17 THR 89 H -0.04 0.52 -0.09 -0.55 8.28 8.12 1xsfA17 THR 89 HA 0.01 0.04 0.36 -0.75 4.39 4.04 1xsfA17 THR 89 HB 0.36 0.05 0.14 -0.04 4.32 4.82 1xsfA17 THR 89 HG23 -0.26 -0.04 -0.02 -0.04 1.22 0.86 1xsfA17 ARG 90 H 0.05 0.96 -0.08 -0.55 8.46 8.84 1xsfA17 ARG 90 HA 0.20 -0.21 0.37 -0.75 4.34 3.94 1xsfA17 ARG 90 HB2 -1.40 -0.12 0.10 -0.04 1.90 0.44 1xsfA17 ARG 90 HB3 -0.08 0.06 0.12 -0.04 1.80 1.86 1xsfA17 ARG 90 HG2 0.04 0.11 0.17 -0.04 1.67 1.95 1xsfA17 ARG 90 HG3 -0.20 0.11 -0.13 -0.04 1.67 1.41 1xsfA17 ARG 90 HD2 -0.52 -0.02 -0.06 -0.04 3.22 2.59 1xsfA17 ARG 90 HD3 -1.30 -0.07 -0.03 -0.04 3.22 1.78 1xsfA17 LEU 91 H -0.04 0.39 -0.41 -0.55 8.37 7.75 1xsfA17 LEU 91 HA -0.04 0.03 0.34 -0.75 4.35 3.92 1xsfA17 LEU 91 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 1xsfA17 LEU 91 HB3 -0.01 0.03 0.14 -0.04 1.64 1.75 1xsfA17 LEU 91 HG -0.02 0.34 0.24 -0.04 1.64 2.16 1xsfA17 LEU 91 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 1xsfA17 LEU 91 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 1xsfA17 ARG 92 H -0.01 0.26 -0.43 -0.55 8.46 7.73 1xsfA17 ARG 92 HA 0.00 0.12 0.62 -0.75 4.34 4.33 1xsfA17 ARG 92 HB2 -0.01 -0.03 0.15 -0.04 1.90 1.98 1xsfA17 ARG 92 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 1xsfA17 ARG 92 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 1xsfA17 ARG 92 HG3 -0.00 0.33 0.15 -0.04 1.67 2.10 1xsfA17 ARG 92 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1xsfA17 ARG 92 HD3 -0.00 -0.02 -0.16 -0.04 3.22 3.00 1xsfA17 GLN 93 H 0.01 0.28 0.08 -0.55 8.47 8.30 1xsfA17 GLN 93 HA 0.02 0.24 0.50 -0.75 4.36 4.37 1xsfA17 GLN 93 HB2 -0.00 0.06 0.04 -0.04 2.15 2.20 1xsfA17 GLN 93 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1xsfA17 GLN 93 HG2 0.08 -0.33 -0.34 -0.04 2.40 1.77 1xsfA17 GLN 93 HG3 -0.07 0.00 -0.03 -0.04 2.39 2.25 1xsfA17 GLN 93 HE21 -0.32 0.01 -0.04 -0.04 6.97 6.58 1xsfA17 GLN 93 HE22 0.08 -0.05 -0.38 -0.04 7.69 7.30 1xsfA17 GLY 94 H -0.01 0.38 0.11 -0.55 8.43 8.36 1xsfA17 GLY 94 HA2 0.05 0.12 0.34 -0.51 4.01 4.00 1xsfA17 GLY 94 HA3 0.18 0.16 0.47 -0.51 4.01 4.30 1xsfA17 TRP 95 H -0.03 0.10 0.15 -0.55 7.97 7.65 1xsfA17 TRP 95 HA 0.69 -0.09 0.34 -0.75 4.62 4.81 1xsfA17 TRP 95 HB2 0.08 0.19 0.11 -0.04 3.23 3.57 1xsfA17 TRP 95 HB3 0.10 -0.02 0.18 -0.04 3.23 3.45 1xsfA17 TRP 95 HD1 0.03 0.22 -0.52 -0.04 7.22 6.91 1xsfA17 TRP 95 HE1 -0.04 0.14 0.01 -0.04 10.20 10.26 1xsfA17 TRP 95 HE3 -0.57 -0.01 -0.01 -0.04 7.59 6.95 1xsfA17 TRP 95 HZ2 -0.20 0.18 0.01 -0.04 7.44 7.39 1xsfA17 TRP 95 HZ3 -1.79 -0.05 -0.14 -0.04 7.13 5.11 1xsfA17 TRP 95 HH2 -0.78 0.02 -0.02 -0.04 7.19 6.37 1xsfA17 GLY 96 H 0.21 0.00 -0.77 -0.55 8.43 7.33 1xsfA17 GLY 96 HA2 0.15 0.22 0.62 -0.51 4.01 4.49 1xsfA17 GLY 96 HA3 0.09 0.11 0.15 -0.51 4.01 3.85 1xsfA17 ALA 97 H 0.00 -0.05 -0.14 -0.55 8.40 7.67 1xsfA17 ALA 97 HA -0.16 0.18 0.57 -0.75 4.34 4.17 1xsfA17 ALA 97 HB3 -0.67 -0.01 0.01 -0.04 1.41 0.70 1xsfA17 TRP 98 H 0.30 -0.08 -0.47 -0.55 7.97 7.18 1xsfA17 TRP 98 HA 0.10 0.22 0.81 -0.75 4.62 4.99 1xsfA17 TRP 98 HB2 0.27 -0.04 0.12 -0.04 3.23 3.53 1xsfA17 TRP 98 HB3 0.19 -0.03 -0.05 -0.04 3.23 3.30 1xsfA17 TRP 98 HD1 0.15 0.06 -0.05 -0.04 7.22 7.34 1xsfA17 TRP 98 HE1 0.03 0.06 -0.08 -0.04 10.20 10.16 1xsfA17 TRP 98 HE3 0.10 -0.13 0.03 -0.04 7.59 7.55 1xsfA17 TRP 98 HZ2 -1.03 -0.03 -0.04 -0.04 7.44 6.29 1xsfA17 TRP 98 HZ3 -0.14 -0.07 -0.15 -0.04 7.13 6.74 1xsfA17 TRP 98 HH2 -0.47 -0.02 0.03 -0.04 7.19 6.70 1xsfA17 PRO 99 HA 0.11 0.22 0.25 -0.51 4.44 4.51 1xsfA17 PRO 99 HB2 0.09 -0.15 0.21 -0.04 2.28 2.38 1xsfA17 PRO 99 HB3 0.06 0.10 0.15 -0.04 2.02 2.30 1xsfA17 PRO 99 HG2 0.07 0.05 0.08 -0.04 2.03 2.18 1xsfA17 PRO 99 HG3 0.06 0.14 -0.01 -0.04 2.03 2.18 1xsfA17 PRO 99 HD2 0.18 0.02 0.12 -0.04 3.68 3.96 1xsfA17 PRO 99 HD3 0.08 0.51 0.23 -0.04 3.65 4.43 1xsfA17 VAL 100 H 0.07 0.21 0.14 -0.55 8.24 8.11 1xsfA17 VAL 100 HA 0.03 0.09 0.32 -0.75 4.13 3.82 1xsfA17 VAL 100 HB 0.03 0.03 0.06 -0.04 2.12 2.21 1xsfA17 VAL 100 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1xsfA17 VAL 100 HG23 0.03 0.02 0.09 -0.04 0.95 1.05 1xsfA17 CYS 101 H 0.10 0.07 -0.60 -0.55 8.50 7.52 1xsfA17 CYS 101 HA 0.03 0.11 0.25 -0.75 4.58 4.21 1xsfA17 CYS 101 HB2 0.18 0.01 -0.08 -0.04 2.97 3.04 1xsfA17 CYS 101 HB3 0.08 0.01 0.05 -0.04 2.97 3.08 1xsfA17 ALA 102 H 0.13 0.61 -0.44 -0.55 8.40 8.15 1xsfA17 ALA 102 HA -0.07 0.03 0.44 -0.75 4.34 3.99 1xsfA17 ALA 102 HB3 0.19 0.02 0.14 -0.04 1.41 1.71 1xsfA17 ALA 103 H -0.03 0.29 -0.10 -0.55 8.40 8.00 1xsfA17 ALA 103 HA -0.18 -0.02 0.50 -0.75 4.34 3.89 1xsfA17 ALA 103 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1xsfA17 ARG 104 H -0.05 0.47 -0.18 -0.55 8.46 8.15 1xsfA17 ARG 104 HA -0.06 0.05 0.40 -0.75 4.34 3.97 1xsfA17 ARG 104 HB2 -0.03 0.04 0.04 -0.04 1.90 1.91 1xsfA17 ARG 104 HB3 -0.03 -0.00 -0.03 -0.04 1.80 1.70 1xsfA17 ARG 104 HG2 -0.02 0.18 -0.02 -0.04 1.67 1.77 1xsfA17 ARG 104 HG3 -0.00 -0.06 -0.11 -0.04 1.67 1.45 1xsfA17 ARG 104 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1xsfA17 ARG 104 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1xsfA17 ALA 105 H -0.14 0.21 -0.55 -0.55 8.40 7.37 1xsfA17 ALA 105 HA -0.12 0.06 0.47 -0.75 4.34 4.01 1xsfA17 ALA 105 HB3 -0.20 -0.06 0.11 -0.04 1.41 1.23 1xsfA17 GLY 106 H -0.28 0.22 -0.27 -0.55 8.43 7.56 1xsfA17 GLY 106 HA2 -0.27 0.03 0.31 -0.51 4.01 3.57 1xsfA17 GLY 106 HA3 -0.28 0.12 0.85 -0.51 4.01 4.19 1xsfA17 ALA 107 H -0.51 0.10 0.13 -0.55 8.40 7.56 1xsfA17 ALA 107 HA -2.47 -0.01 0.28 -0.75 4.34 1.38 1xsfA17 ALA 107 HB3 -0.83 -0.02 -0.08 -0.04 1.41 0.44 1xsfA17 ARG 108 H -1.80 0.05 0.03 -0.55 8.46 6.18 1xsfA17 ARG 108 HA 0.33 0.02 0.17 -0.75 4.34 4.10 1xsfA17 ARG 108 HB2 -0.14 0.24 0.04 -0.04 1.90 2.00 1xsfA17 ARG 108 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1xsfA17 ARG 108 HG2 -0.33 -0.20 -0.52 -0.04 1.67 0.59 1xsfA17 ARG 108 HG3 -0.05 0.04 -0.18 -0.04 1.67 1.44 1xsfA17 ARG 108 HD2 0.17 0.02 -0.03 -0.04 3.22 3.33 1xsfA17 ARG 108 HD3 0.55 -0.06 -0.04 -0.04 3.22 3.63