============================================================================= 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 38.399 -9.177 -27.474 -99.200 -91.000 TRP 31 1.040 10.173 2.327 -1.205 -99.200 -91.000 TRP6 31 1.020 9.687 2.770 1.041 -99.200 -91.000 TRP 43 1.040 5.392 -6.443 -3.837 -99.200 -91.000 TRP6 43 1.020 6.270 -4.265 -3.646 -99.200 -91.000 TYR 51 0.840 -1.353 -1.379 9.678 -99.200 -91.000 TYR 52 0.840 -5.491 -1.908 2.434 -99.200 -91.000 PHE 57 1.000 2.421 2.210 2.526 -99.200 -91.000 TRP 62 1.040 -2.597 3.452 -0.771 -99.200 -91.000 TRP6 62 1.020 -0.805 2.288 -1.780 -99.200 -91.000 TYR 70 0.840 0.712 6.447 -6.754 -99.200 -91.000 TRP 95 1.040 14.434 4.952 5.336 -99.200 -91.000 TRP6 95 1.020 13.632 3.933 3.371 -99.200 -91.000 TRP 98 1.040 7.938 1.424 5.754 -99.200 -91.000 TRP6 98 1.020 7.919 3.686 5.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA6 ASN 1 HA 0.00 -0.16 0.22 -0.75 4.76 4.07 1xsfA6 ASN 1 HB2 0.00 -0.01 0.06 -0.04 2.88 2.89 1xsfA6 ASN 1 HB3 0.00 0.10 -0.08 -0.04 2.79 2.77 1xsfA6 ASN 1 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1xsfA6 ASN 1 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1xsfA6 VAL 2 H 0.00 -0.00 0.11 -0.55 8.24 7.80 1xsfA6 VAL 2 HA 0.00 0.21 0.82 -0.75 4.13 4.41 1xsfA6 VAL 2 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 1xsfA6 VAL 2 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1xsfA6 VAL 2 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1xsfA6 VAL 3 H 0.00 -0.07 0.09 -0.55 8.24 7.71 1xsfA6 VAL 3 HA 0.00 0.01 0.48 -0.75 4.13 3.87 1xsfA6 VAL 3 HB 0.00 -0.04 0.11 -0.04 2.12 2.16 1xsfA6 VAL 3 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1xsfA6 VAL 3 HG23 0.00 0.07 -0.03 -0.04 0.95 0.95 1xsfA6 VAL 4 H 0.00 0.03 0.16 -0.55 8.24 7.88 1xsfA6 VAL 4 HA 0.00 0.10 0.44 -0.75 4.13 3.92 1xsfA6 VAL 4 HB 0.00 0.02 0.11 -0.04 2.12 2.22 1xsfA6 VAL 4 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1xsfA6 VAL 4 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 1xsfA6 THR 5 H 0.00 0.13 0.17 -0.55 8.28 8.03 1xsfA6 THR 5 HA 0.01 0.18 0.74 -0.75 4.39 4.56 1xsfA6 THR 5 HB 0.00 0.07 0.00 -0.04 4.32 4.35 1xsfA6 THR 5 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1xsfA6 PRO 6 HA 0.01 0.11 0.58 -0.51 4.44 4.63 1xsfA6 PRO 6 HB2 0.03 0.11 0.09 -0.04 2.28 2.47 1xsfA6 PRO 6 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1xsfA6 PRO 6 HG2 0.02 -0.02 -0.00 -0.04 2.03 1.99 1xsfA6 PRO 6 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1xsfA6 PRO 6 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1xsfA6 PRO 6 HD3 0.01 0.25 0.28 -0.04 3.65 4.15 1xsfA6 ALA 7 H 0.03 0.16 0.19 -0.55 8.40 8.23 1xsfA6 ALA 7 HA 0.03 0.23 0.94 -0.75 4.34 4.78 1xsfA6 ALA 7 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1xsfA6 HIS 8 H 0.07 0.19 0.15 -0.55 8.41 8.27 1xsfA6 HIS 8 HA -0.00 0.05 0.32 -0.75 4.63 4.24 1xsfA6 HIS 8 HB2 -0.00 -0.06 -0.11 -0.04 3.26 3.05 1xsfA6 HIS 8 HB3 -0.00 0.22 0.29 -0.04 3.20 3.67 1xsfA6 HIS 8 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.93 1xsfA6 HIS 8 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 1xsfA6 GLU 9 H 0.04 -0.08 -0.88 -0.55 8.60 7.13 1xsfA6 GLU 9 HA 0.02 0.07 0.32 -0.75 4.29 3.95 1xsfA6 GLU 9 HB2 0.01 -0.04 -0.04 -0.04 2.09 1.97 1xsfA6 GLU 9 HB3 0.02 0.07 -0.14 -0.04 1.99 1.90 1xsfA6 GLU 9 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1xsfA6 GLU 9 HG3 -0.01 -0.10 -0.07 -0.04 2.34 2.11 1xsfA6 ALA 10 H -0.02 0.18 0.02 -0.55 8.40 8.04 1xsfA6 ALA 10 HA -0.04 0.15 0.85 -0.75 4.34 4.54 1xsfA6 ALA 10 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1xsfA6 VAL 11 H -0.01 0.14 -0.22 -0.55 8.24 7.59 1xsfA6 VAL 11 HA -0.01 0.16 0.55 -0.75 4.13 4.07 1xsfA6 VAL 11 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 1xsfA6 VAL 11 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1xsfA6 VAL 11 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 1xsfA6 VAL 12 H -0.01 -0.00 -0.03 -0.55 8.24 7.65 1xsfA6 VAL 12 HA -0.01 -0.02 0.30 -0.75 4.13 3.65 1xsfA6 VAL 12 HB -0.01 0.10 -0.16 -0.04 2.12 2.00 1xsfA6 VAL 12 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 1xsfA6 VAL 12 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 1xsfA6 ARG 13 H -0.01 0.13 -0.05 -0.55 8.46 7.98 1xsfA6 ARG 13 HA -0.00 0.12 0.78 -0.75 4.34 4.48 1xsfA6 ARG 13 HB2 -0.00 -0.08 -0.10 -0.04 1.90 1.67 1xsfA6 ARG 13 HB3 -0.00 0.02 -0.08 -0.04 1.80 1.70 1xsfA6 ARG 13 HG2 -0.00 0.39 -0.22 -0.04 1.67 1.80 1xsfA6 ARG 13 HG3 -0.00 -0.07 -0.03 -0.04 1.67 1.53 1xsfA6 ARG 13 HD2 -0.00 -0.05 0.07 -0.04 3.22 3.20 1xsfA6 ARG 13 HD3 -0.00 -0.04 0.12 -0.04 3.22 3.26 1xsfA6 VAL 14 H -0.00 0.21 0.16 -0.55 8.24 8.06 1xsfA6 VAL 14 HA -0.00 0.21 0.90 -0.75 4.13 4.49 1xsfA6 VAL 14 HB -0.00 0.00 -0.01 -0.04 2.12 2.07 1xsfA6 VAL 14 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.94 1xsfA6 VAL 14 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.80 1xsfA6 GLY 15 H -0.00 0.17 0.01 -0.55 8.43 8.06 1xsfA6 GLY 15 HA2 0.00 0.08 0.52 -0.51 4.01 4.10 1xsfA6 GLY 15 HA3 -0.00 0.11 0.34 -0.51 4.01 3.96 1xsfA6 THR 16 H -0.00 0.11 0.05 -0.55 8.28 7.90 1xsfA6 THR 16 HA -0.00 0.11 0.40 -0.75 4.39 4.15 1xsfA6 THR 16 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1xsfA6 THR 16 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1xsfA6 LYS 17 H 0.00 -0.06 -0.09 -0.55 8.42 7.72 1xsfA6 LYS 17 HA 0.00 0.01 0.32 -0.75 4.32 3.90 1xsfA6 LYS 17 HB2 0.00 0.12 -0.16 -0.04 1.87 1.80 1xsfA6 LYS 17 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 1xsfA6 LYS 17 HG2 0.00 -0.11 -0.16 -0.04 1.46 1.15 1xsfA6 LYS 17 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1xsfA6 LYS 17 HD2 0.00 0.05 0.03 -0.04 1.69 1.72 1xsfA6 LYS 17 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1xsfA6 LYS 17 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 1xsfA6 LYS 17 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1xsfA6 PRO 18 HA -0.00 0.05 0.29 -0.51 4.44 4.27 1xsfA6 PRO 18 HB2 -0.00 0.36 -0.05 -0.04 2.28 2.54 1xsfA6 PRO 18 HB3 -0.00 -0.10 0.07 -0.04 2.02 1.95 1xsfA6 PRO 18 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 1xsfA6 PRO 18 HG3 -0.00 -0.01 -0.06 -0.04 2.03 1.92 1xsfA6 PRO 18 HD2 0.00 0.15 0.10 -0.04 3.68 3.89 1xsfA6 PRO 18 HD3 0.00 -0.07 0.09 -0.04 3.65 3.63 1xsfA6 GLY 19 H -0.00 -0.15 0.23 -0.55 8.43 7.96 1xsfA6 GLY 19 HA2 0.00 0.21 0.72 -0.51 4.01 4.43 1xsfA6 GLY 19 HA3 -0.00 0.05 0.29 -0.51 4.01 3.84 1xsfA6 THR 20 H -0.00 0.02 0.21 -0.55 8.28 7.96 1xsfA6 THR 20 HA -0.00 0.14 0.50 -0.75 4.39 4.27 1xsfA6 THR 20 HB -0.00 -0.04 0.11 -0.04 4.32 4.34 1xsfA6 THR 20 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 1xsfA6 GLU 21 H -0.00 -0.04 -0.11 -0.55 8.60 7.90 1xsfA6 GLU 21 HA -0.01 0.19 0.91 -0.75 4.29 4.62 1xsfA6 GLU 21 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 1xsfA6 GLU 21 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.91 1xsfA6 GLU 21 HG2 -0.01 -0.15 0.06 -0.04 2.34 2.20 1xsfA6 GLU 21 HG3 -0.01 0.05 -0.14 -0.04 2.34 2.20 1xsfA6 VAL 22 H -0.01 0.05 0.06 -0.55 8.24 7.78 1xsfA6 VAL 22 HA 0.01 0.22 0.28 -0.75 4.13 3.88 1xsfA6 VAL 22 HB 0.01 -0.17 0.06 -0.04 2.12 1.97 1xsfA6 VAL 22 HG13 0.03 0.06 -0.12 -0.04 0.97 0.90 1xsfA6 VAL 22 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1xsfA6 PRO 23 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1xsfA6 PRO 23 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 1xsfA6 PRO 23 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1xsfA6 PRO 23 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1xsfA6 PRO 23 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1xsfA6 PRO 23 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 1xsfA6 PRO 23 HD3 0.01 0.29 0.16 -0.04 3.65 4.06 1xsfA6 PRO 24 HA 0.03 -0.05 0.31 -0.51 4.44 4.22 1xsfA6 PRO 24 HB2 0.03 0.05 -0.12 -0.04 2.28 2.20 1xsfA6 PRO 24 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1xsfA6 PRO 24 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1xsfA6 PRO 24 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1xsfA6 PRO 24 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1xsfA6 PRO 24 HD3 0.01 0.16 0.18 -0.04 3.65 3.95 1xsfA6 VAL 25 H 0.08 0.06 0.18 -0.55 8.24 8.01 1xsfA6 VAL 25 HA 0.06 0.27 0.84 -0.75 4.13 4.55 1xsfA6 VAL 25 HB 0.17 -0.11 0.08 -0.04 2.12 2.21 1xsfA6 VAL 25 HG13 0.12 -0.04 0.01 -0.04 0.97 1.03 1xsfA6 VAL 25 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 1xsfA6 ILE 26 H 0.07 0.25 0.16 -0.55 8.25 8.18 1xsfA6 ILE 26 HA 0.03 0.13 0.21 -0.75 4.18 3.80 1xsfA6 ILE 26 HB 0.05 -0.00 0.11 -0.04 1.89 2.01 1xsfA6 ILE 26 HG12 0.02 0.05 0.05 -0.04 1.49 1.57 1xsfA6 ILE 26 HG13 0.02 0.03 0.03 -0.04 1.21 1.26 1xsfA6 ILE 26 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1xsfA6 ILE 26 HD13 0.04 0.00 0.09 -0.04 0.88 0.97 1xsfA6 ASP 27 H 0.13 0.07 -0.38 -0.55 8.40 7.68 1xsfA6 ASP 27 HA -0.08 0.27 0.76 -0.75 4.63 4.83 1xsfA6 ASP 27 HB2 0.33 0.02 -0.01 -0.04 2.71 3.01 1xsfA6 ASP 27 HB3 -0.24 -0.00 0.11 -0.04 2.70 2.53 1xsfA6 GLY 28 H 0.14 0.52 -0.38 -0.55 8.43 8.17 1xsfA6 GLY 28 HA2 0.55 0.01 0.29 -0.51 4.01 4.35 1xsfA6 GLY 28 HA3 0.22 0.10 0.32 -0.51 4.01 4.14 1xsfA6 SER 29 H -0.00 0.15 -0.81 -0.55 8.46 7.26 1xsfA6 SER 29 HA 0.04 0.10 0.51 -0.75 4.49 4.38 1xsfA6 SER 29 HB2 -0.10 0.08 0.06 -0.04 3.95 3.95 1xsfA6 SER 29 HB3 -0.05 0.07 0.03 -0.04 3.93 3.94 1xsfA6 ILE 30 H -0.25 0.21 -0.10 -0.55 8.25 7.57 1xsfA6 ILE 30 HA -0.30 0.23 0.40 -0.75 4.18 3.75 1xsfA6 ILE 30 HB -0.96 -0.04 -0.07 -0.04 1.89 0.78 1xsfA6 ILE 30 HG12 -0.45 0.02 0.25 -0.04 1.49 1.27 1xsfA6 ILE 30 HG13 -0.69 0.00 0.04 -0.04 1.21 0.51 1xsfA6 ILE 30 HG23 -1.04 0.02 -0.32 -0.04 0.93 -0.45 1xsfA6 ILE 30 HD13 -0.36 0.06 0.03 -0.04 0.88 0.56 1xsfA6 TRP 31 H -0.20 0.44 -0.21 -0.55 7.97 7.46 1xsfA6 TRP 31 HA -0.09 0.06 0.25 -0.75 4.62 4.09 1xsfA6 TRP 31 HB2 0.18 0.02 0.03 -0.04 3.23 3.42 1xsfA6 TRP 31 HB3 0.18 -0.04 -0.07 -0.04 3.23 3.26 1xsfA6 TRP 31 HD1 0.05 -0.16 -0.43 -0.04 7.22 6.64 1xsfA6 TRP 31 HE1 -0.06 -0.02 -0.08 -0.04 10.20 9.99 1xsfA6 TRP 31 HE3 -0.39 -0.04 -0.09 -0.04 7.59 7.03 1xsfA6 TRP 31 HZ2 -0.63 0.01 -0.13 -0.04 7.44 6.65 1xsfA6 TRP 31 HZ3 -2.86 -0.01 -0.08 -0.04 7.13 4.13 1xsfA6 TRP 31 HH2 -2.45 0.07 -0.05 -0.04 7.19 4.72 1xsfA6 ASP 32 H 0.28 0.36 -0.46 -0.55 8.40 8.03 1xsfA6 ASP 32 HA 0.60 -0.02 0.46 -0.75 4.63 4.93 1xsfA6 ASP 32 HB2 0.41 -0.04 0.10 -0.04 2.71 3.14 1xsfA6 ASP 32 HB3 0.20 0.15 0.20 -0.04 2.70 3.21 1xsfA6 ALA 33 H 0.05 0.58 -0.16 -0.55 8.40 8.32 1xsfA6 ALA 33 HA 0.03 0.06 0.47 -0.75 4.34 4.14 1xsfA6 ALA 33 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1xsfA6 ILE 34 H -0.01 0.70 -0.18 -0.55 8.25 8.21 1xsfA6 ILE 34 HA 0.02 0.04 0.44 -0.75 4.18 3.93 1xsfA6 ILE 34 HB 0.09 0.07 0.07 -0.04 1.89 2.08 1xsfA6 ILE 34 HG12 0.02 -0.15 -0.53 -0.04 1.49 0.79 1xsfA6 ILE 34 HG13 -0.12 0.31 -0.02 -0.04 1.21 1.34 1xsfA6 ILE 34 HG23 0.20 -0.03 -0.19 -0.04 0.93 0.87 1xsfA6 ILE 34 HD13 -0.20 -0.04 -0.15 -0.04 0.88 0.44 1xsfA6 ALA 35 H -0.07 0.50 -0.33 -0.55 8.40 7.95 1xsfA6 ALA 35 HA -0.26 0.41 0.43 -0.75 4.34 4.16 1xsfA6 ALA 35 HB3 -0.87 0.00 -0.01 -0.04 1.41 0.50 1xsfA6 GLY 36 H -0.02 0.45 -0.50 -0.55 8.43 7.81 1xsfA6 GLY 36 HA2 0.01 -0.01 0.12 -0.51 4.01 3.61 1xsfA6 GLY 36 HA3 0.03 0.13 0.20 -0.51 4.01 3.85 1xsfA6 CYS 37 H -0.01 0.26 -0.57 -0.55 8.50 7.63 1xsfA6 CYS 37 HA 0.01 0.12 0.55 -0.75 4.58 4.51 1xsfA6 CYS 37 HB2 0.01 0.07 0.05 -0.04 2.97 3.06 1xsfA6 CYS 37 HB3 0.03 0.05 0.28 -0.04 2.97 3.28 1xsfA6 GLU 38 H 0.02 0.71 0.13 -0.55 8.60 8.92 1xsfA6 GLU 38 HA 0.04 0.11 0.37 -0.75 4.29 4.05 1xsfA6 GLU 38 HB2 0.10 -0.07 0.05 -0.04 2.09 2.13 1xsfA6 GLU 38 HB3 0.07 0.06 -0.05 -0.04 1.99 2.04 1xsfA6 GLU 38 HG2 0.13 0.05 -0.03 -0.04 2.34 2.45 1xsfA6 GLU 38 HG3 0.07 -0.01 -0.04 -0.04 2.34 2.32 1xsfA6 ALA 39 H -0.03 0.26 -0.05 -0.55 8.40 8.03 1xsfA6 ALA 39 HA -0.01 0.20 0.83 -0.75 4.34 4.60 1xsfA6 ALA 39 HB3 -0.09 0.02 0.17 -0.04 1.41 1.47 1xsfA6 GLY 40 H -0.01 0.11 -0.53 -0.55 8.43 7.45 1xsfA6 GLY 40 HA2 0.01 0.25 0.27 -0.51 4.01 4.03 1xsfA6 GLY 40 HA3 0.01 0.07 0.49 -0.51 4.01 4.07 1xsfA6 GLY 41 H -0.04 0.32 -0.32 -0.55 8.43 7.84 1xsfA6 GLY 41 HA2 -0.01 -0.08 -0.13 -0.51 4.01 3.28 1xsfA6 GLY 41 HA3 0.09 0.18 0.68 -0.51 4.01 4.44 1xsfA6 ASN 42 H -0.11 0.15 -0.12 -0.55 8.53 7.90 1xsfA6 ASN 42 HA 0.19 0.17 0.86 -0.75 4.76 5.23 1xsfA6 ASN 42 HB2 0.05 0.20 -0.26 -0.04 2.88 2.84 1xsfA6 ASN 42 HB3 0.02 0.04 0.18 -0.04 2.79 2.99 1xsfA6 ASN 42 HD21 0.14 0.03 0.10 -0.04 7.03 7.25 1xsfA6 ASN 42 HD22 0.08 0.08 -0.09 -0.04 7.74 7.77 1xsfA6 TRP 43 H 0.55 0.32 0.08 -0.55 7.97 8.38 1xsfA6 TRP 43 HA 0.06 0.02 0.42 -0.75 4.62 4.36 1xsfA6 TRP 43 HB2 0.05 0.08 0.02 -0.04 3.23 3.33 1xsfA6 TRP 43 HB3 0.06 0.14 0.01 -0.04 3.23 3.39 1xsfA6 TRP 43 HD1 0.05 0.06 -0.11 -0.04 7.22 7.18 1xsfA6 TRP 43 HE1 0.07 0.11 -0.09 -0.04 10.20 10.25 1xsfA6 TRP 43 HE3 0.11 0.11 -0.14 -0.04 7.59 7.64 1xsfA6 TRP 43 HZ2 0.11 0.04 -0.02 -0.04 7.44 7.52 1xsfA6 TRP 43 HZ3 0.12 0.02 -0.02 -0.04 7.13 7.21 1xsfA6 TRP 43 HH2 0.18 -0.00 -0.26 -0.04 7.19 7.07 1xsfA6 ALA 44 H 0.18 0.00 -0.38 -0.55 8.40 7.66 1xsfA6 ALA 44 HA 0.09 0.28 0.89 -0.75 4.34 4.85 1xsfA6 ALA 44 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1xsfA6 ILE 45 H 0.06 0.11 -0.32 -0.55 8.25 7.55 1xsfA6 ILE 45 HA 0.02 0.14 0.51 -0.75 4.18 4.09 1xsfA6 ILE 45 HB 0.02 0.04 0.13 -0.04 1.89 2.03 1xsfA6 ILE 45 HG12 -0.02 -0.10 -0.09 -0.04 1.49 1.24 1xsfA6 ILE 45 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 1xsfA6 ILE 45 HG23 -0.01 -0.06 -0.04 -0.04 0.93 0.78 1xsfA6 ILE 45 HD13 -0.01 0.05 0.02 -0.04 0.88 0.90 1xsfA6 ASN 46 H -0.02 0.26 0.04 -0.55 8.53 8.27 1xsfA6 ASN 46 HA -0.10 0.06 0.68 -0.75 4.76 4.64 1xsfA6 ASN 46 HB2 -0.01 0.10 -0.18 -0.04 2.88 2.76 1xsfA6 ASN 46 HB3 -0.04 0.06 0.15 -0.04 2.79 2.91 1xsfA6 ASN 46 HD21 0.07 0.07 -0.06 -0.04 7.03 7.08 1xsfA6 ASN 46 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.66 1xsfA6 THR 47 H -0.12 0.23 0.03 -0.55 8.28 7.88 1xsfA6 THR 47 HA -0.07 0.16 0.34 -0.75 4.39 4.06 1xsfA6 THR 47 HB -0.11 0.07 0.02 -0.04 4.32 4.26 1xsfA6 THR 47 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.13 1xsfA6 GLY 48 H -0.19 0.00 -0.24 -0.55 8.43 7.45 1xsfA6 GLY 48 HA2 -0.16 0.01 0.25 -0.51 4.01 3.60 1xsfA6 GLY 48 HA3 -0.11 0.28 0.74 -0.51 4.01 4.41 1xsfA6 ASN 49 H -0.26 -0.00 -0.01 -0.55 8.53 7.71 1xsfA6 ASN 49 HA -0.27 0.27 0.51 -0.75 4.76 4.52 1xsfA6 ASN 49 HB2 -0.50 -0.08 0.03 -0.04 2.88 2.29 1xsfA6 ASN 49 HB3 -0.82 0.05 0.07 -0.04 2.79 2.05 1xsfA6 ASN 49 HD21 -0.30 -0.01 -0.02 -0.04 7.03 6.66 1xsfA6 ASN 49 HD22 -0.14 0.06 -0.03 -0.04 7.74 7.58 1xsfA6 GLY 50 H -0.31 0.05 -0.27 -0.55 8.43 7.36 1xsfA6 GLY 50 HA2 -0.16 0.05 0.28 -0.51 4.01 3.67 1xsfA6 GLY 50 HA3 -0.02 0.23 0.80 -0.51 4.01 4.50 1xsfA6 TYR 51 H -0.30 -0.01 -0.28 -0.55 8.29 7.15 1xsfA6 TYR 51 HA -0.10 0.17 0.60 -0.75 4.56 4.47 1xsfA6 TYR 51 HB2 -0.07 0.02 -0.29 -0.04 3.06 2.67 1xsfA6 TYR 51 HB3 0.01 -0.01 -0.71 -0.04 2.98 2.23 1xsfA6 TYR 51 HD2 -0.02 -0.00 -0.63 -0.04 7.15 6.45 1xsfA6 TYR 51 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.80 1xsfA6 TYR 52 H 0.06 0.53 0.11 -0.55 8.29 8.45 1xsfA6 TYR 52 HA -0.10 0.19 0.81 -0.75 4.56 4.70 1xsfA6 TYR 52 HB2 -0.51 0.01 0.12 -0.04 3.06 2.64 1xsfA6 TYR 52 HB3 -0.30 -0.12 0.14 -0.04 2.98 2.66 1xsfA6 TYR 52 HD2 -0.23 0.09 -0.05 -0.04 7.15 6.92 1xsfA6 TYR 52 HE2 -0.10 0.04 -0.02 -0.04 6.85 6.73 1xsfA6 GLY 53 H 0.05 0.09 0.10 -0.55 8.43 8.12 1xsfA6 GLY 53 HA2 -0.00 0.03 0.16 -0.51 4.01 3.68 1xsfA6 GLY 53 HA3 0.04 0.03 0.11 -0.51 4.01 3.67 1xsfA6 GLY 54 H -0.12 0.56 0.24 -0.55 8.43 8.57 1xsfA6 GLY 54 HA2 -1.07 -0.04 0.20 -0.51 4.01 2.60 1xsfA6 GLY 54 HA3 -0.31 0.11 0.51 -0.51 4.01 3.81 1xsfA6 VAL 55 H 0.05 0.28 0.22 -0.55 8.24 8.23 1xsfA6 VAL 55 HA 0.05 0.11 0.32 -0.75 4.13 3.86 1xsfA6 VAL 55 HB 0.68 -0.03 -0.05 -0.04 2.12 2.69 1xsfA6 VAL 55 HG13 0.20 0.01 -0.00 -0.04 0.97 1.14 1xsfA6 VAL 55 HG23 0.10 0.04 -0.05 -0.04 0.95 0.99 1xsfA6 GLN 56 H 0.14 0.19 -0.64 -0.55 8.47 7.61 1xsfA6 GLN 56 HA 0.13 0.46 0.15 -0.75 4.36 4.35 1xsfA6 GLN 56 HB2 0.08 0.02 -0.38 -0.04 2.15 1.83 1xsfA6 GLN 56 HB3 0.19 0.09 -0.23 -0.04 2.02 2.03 1xsfA6 GLN 56 HG2 0.10 0.05 -0.12 -0.04 2.40 2.38 1xsfA6 GLN 56 HG3 0.21 -0.06 -0.03 -0.04 2.39 2.47 1xsfA6 GLN 56 HE21 0.02 0.01 -0.27 -0.04 6.97 6.69 1xsfA6 GLN 56 HE22 -0.00 -0.11 -0.35 -0.04 7.69 7.18 1xsfA6 PHE 57 H 0.28 0.11 -0.08 -0.55 8.34 8.10 1xsfA6 PHE 57 HA -0.18 0.29 0.99 -0.75 4.62 4.97 1xsfA6 PHE 57 HB2 -0.14 -0.12 0.07 -0.04 3.15 2.93 1xsfA6 PHE 57 HB3 0.01 0.18 -0.13 -0.04 3.06 3.07 1xsfA6 PHE 57 HD2 0.16 -0.06 -0.31 -0.04 7.28 7.03 1xsfA6 PHE 57 HE2 0.19 0.02 -0.17 -0.04 7.38 7.38 1xsfA6 PHE 57 HZ 0.14 -0.02 -0.07 -0.04 7.32 7.32 1xsfA6 ASP 58 H -0.20 0.15 0.13 -0.55 8.40 7.94 1xsfA6 ASP 58 HA 0.14 0.20 0.21 -0.75 4.63 4.42 1xsfA6 ASP 58 HB2 0.07 0.02 0.12 -0.04 2.71 2.88 1xsfA6 ASP 58 HB3 -0.69 0.13 0.06 -0.04 2.70 2.16 1xsfA6 GLN 59 H 0.23 0.64 0.35 -0.55 8.47 9.15 1xsfA6 GLN 59 HA 0.07 0.07 0.50 -0.75 4.36 4.25 1xsfA6 GLN 59 HB2 0.37 0.11 0.23 -0.04 2.15 2.82 1xsfA6 GLN 59 HB3 0.15 -0.04 0.19 -0.04 2.02 2.28 1xsfA6 GLN 59 HG2 0.10 0.03 0.03 -0.04 2.40 2.52 1xsfA6 GLN 59 HG3 0.09 -0.04 -0.09 -0.04 2.39 2.31 1xsfA6 GLN 59 HE21 0.00 -0.20 0.18 -0.04 6.97 6.90 1xsfA6 GLN 59 HE22 -0.40 0.68 0.30 -0.04 7.69 8.23 1xsfA6 GLY 60 H 0.10 0.09 -0.15 -0.55 8.43 7.92 1xsfA6 GLY 60 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 1xsfA6 GLY 60 HA3 0.06 0.10 0.28 -0.51 4.01 3.95 1xsfA6 THR 61 H 0.07 0.06 -0.13 -0.55 8.28 7.73 1xsfA6 THR 61 HA 0.06 0.12 0.43 -0.75 4.39 4.25 1xsfA6 THR 61 HB 0.23 -0.01 0.04 -0.04 4.32 4.55 1xsfA6 THR 61 HG23 0.08 0.03 -0.11 -0.04 1.22 1.18 1xsfA6 TRP 62 H 0.25 0.45 -0.31 -0.55 7.97 7.81 1xsfA6 TRP 62 HA 0.09 0.04 0.33 -0.75 4.62 4.32 1xsfA6 TRP 62 HB2 -0.47 0.06 0.01 -0.04 3.23 2.78 1xsfA6 TRP 62 HB3 -0.15 0.17 0.16 -0.04 3.23 3.37 1xsfA6 TRP 62 HD1 -0.11 0.07 -0.29 -0.04 7.22 6.86 1xsfA6 TRP 62 HE1 -0.06 0.40 -0.53 -0.04 10.20 9.96 1xsfA6 TRP 62 HE3 -1.05 0.01 -0.06 -0.04 7.59 6.45 1xsfA6 TRP 62 HZ2 -0.01 0.18 -0.21 -0.04 7.44 7.36 1xsfA6 TRP 62 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.09 1xsfA6 TRP 62 HH2 -0.03 -0.01 -0.19 -0.04 7.19 6.92 1xsfA6 GLU 63 H 0.23 0.64 -0.13 -0.55 8.60 8.80 1xsfA6 GLU 63 HA 0.10 -0.16 0.43 -0.75 4.29 3.90 1xsfA6 GLU 63 HB2 0.15 0.03 0.15 -0.04 2.09 2.37 1xsfA6 GLU 63 HB3 0.09 0.09 0.20 -0.04 1.99 2.33 1xsfA6 GLU 63 HG2 0.04 0.05 -0.19 -0.04 2.34 2.20 1xsfA6 GLU 63 HG3 0.07 -0.07 0.06 -0.04 2.34 2.36 1xsfA6 ALA 64 H 0.06 0.51 -0.21 -0.55 8.40 8.22 1xsfA6 ALA 64 HA 0.01 0.03 0.37 -0.75 4.34 4.00 1xsfA6 ALA 64 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1xsfA6 ASN 65 H -0.02 0.46 -0.16 -0.55 8.53 8.26 1xsfA6 ASN 65 HA -0.04 0.11 0.61 -0.75 4.76 4.69 1xsfA6 ASN 65 HB2 -0.13 -0.00 0.08 -0.04 2.88 2.79 1xsfA6 ASN 65 HB3 -0.10 -0.02 0.16 -0.04 2.79 2.79 1xsfA6 ASN 65 HD21 -0.01 -0.20 -0.14 -0.04 7.03 6.64 1xsfA6 ASN 65 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.54 1xsfA6 GLY 66 H -0.09 0.10 -0.67 -0.55 8.43 7.23 1xsfA6 GLY 66 HA2 -0.04 0.06 0.30 -0.51 4.01 3.83 1xsfA6 GLY 66 HA3 -0.03 0.13 0.51 -0.51 4.01 4.11 1xsfA6 GLY 67 H -0.35 0.48 0.16 -0.55 8.43 8.18 1xsfA6 GLY 67 HA2 -0.40 0.11 0.35 -0.51 4.01 3.56 1xsfA6 GLY 67 HA3 -2.12 0.03 0.20 -0.51 4.01 1.60 1xsfA6 LEU 68 H 0.04 0.12 -0.25 -0.55 8.37 7.74 1xsfA6 LEU 68 HA 0.35 0.04 -0.50 -0.75 4.35 3.48 1xsfA6 LEU 68 HB2 0.07 0.04 -0.03 -0.04 1.64 1.67 1xsfA6 LEU 68 HB3 0.08 0.05 -0.05 -0.04 1.64 1.69 1xsfA6 LEU 68 HG 0.19 -0.02 0.09 -0.04 1.64 1.86 1xsfA6 LEU 68 HD13 0.17 -0.00 0.03 -0.04 0.93 1.09 1xsfA6 LEU 68 HD23 0.06 0.02 0.03 -0.04 0.89 0.95 1xsfA6 ARG 69 H 0.01 0.19 -0.57 -0.55 8.46 7.54 1xsfA6 ARG 69 HA -0.04 0.10 0.46 -0.75 4.34 4.10 1xsfA6 ARG 69 HB2 -0.21 0.01 0.00 -0.04 1.90 1.66 1xsfA6 ARG 69 HB3 -0.11 -0.02 0.02 -0.04 1.80 1.64 1xsfA6 ARG 69 HG2 -0.19 0.28 0.03 -0.04 1.67 1.75 1xsfA6 ARG 69 HG3 -0.91 -0.01 -0.18 -0.04 1.67 0.52 1xsfA6 ARG 69 HD2 -0.36 0.06 0.02 -0.04 3.22 2.90 1xsfA6 ARG 69 HD3 -0.39 -0.05 -0.04 -0.04 3.22 2.70 1xsfA6 TYR 70 H 0.17 0.34 -0.28 -0.55 8.29 7.97 1xsfA6 TYR 70 HA 0.03 0.08 0.63 -0.75 4.56 4.54 1xsfA6 TYR 70 HB2 0.10 0.22 0.13 -0.04 3.06 3.47 1xsfA6 TYR 70 HB3 0.09 -0.19 0.08 -0.04 2.98 2.92 1xsfA6 TYR 70 HD2 -0.15 -0.05 0.13 -0.04 7.15 7.04 1xsfA6 TYR 70 HE2 -0.15 0.11 -0.06 -0.04 6.85 6.71 1xsfA6 ALA 71 H 0.34 0.33 -0.28 -0.55 8.40 8.25 1xsfA6 ALA 71 HA 0.13 0.16 0.27 -0.75 4.34 4.15 1xsfA6 ALA 71 HB3 0.16 0.04 -0.02 -0.04 1.41 1.55 1xsfA6 PRO 72 HA 0.21 -0.06 0.32 -0.51 4.44 4.40 1xsfA6 PRO 72 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 1xsfA6 PRO 72 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1xsfA6 PRO 72 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1xsfA6 PRO 72 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1xsfA6 PRO 72 HD2 0.03 0.09 0.16 -0.04 3.68 3.91 1xsfA6 PRO 72 HD3 0.07 0.36 0.19 -0.04 3.65 4.23 1xsfA6 ARG 73 H -0.15 0.15 -1.07 -0.55 8.46 6.84 1xsfA6 ARG 73 HA -1.42 0.11 0.55 -0.75 4.34 2.82 1xsfA6 ARG 73 HB2 -1.16 -0.08 0.01 -0.04 1.90 0.63 1xsfA6 ARG 73 HB3 -0.68 0.16 -0.24 -0.04 1.80 1.00 1xsfA6 ARG 73 HG2 -0.22 0.01 -0.10 -0.04 1.67 1.32 1xsfA6 ARG 73 HG3 -0.24 -0.18 -0.23 -0.04 1.67 0.97 1xsfA6 ARG 73 HD2 -0.11 0.02 -0.12 -0.04 3.22 2.97 1xsfA6 ARG 73 HD3 -0.09 0.06 -0.12 -0.04 3.22 3.03 1xsfA6 ALA 74 H -1.51 0.18 0.08 -0.55 8.40 6.60 1xsfA6 ALA 74 HA -1.19 0.09 0.30 -0.75 4.34 2.78 1xsfA6 ALA 74 HB3 -0.65 -0.01 0.01 -0.04 1.41 0.73 1xsfA6 ASP 75 H -0.25 -0.04 -0.34 -0.55 8.40 7.22 1xsfA6 ASP 75 HA 0.05 0.66 0.71 -0.75 4.63 5.30 1xsfA6 ASP 75 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 1xsfA6 ASP 75 HB3 0.05 -0.26 0.02 -0.04 2.70 2.47 1xsfA6 LEU 76 H -0.14 0.17 -0.53 -0.55 8.37 7.32 1xsfA6 LEU 76 HA 0.01 0.18 0.88 -0.75 4.35 4.66 1xsfA6 LEU 76 HB2 -0.05 -0.08 -0.02 -0.04 1.64 1.44 1xsfA6 LEU 76 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 1xsfA6 LEU 76 HG 0.03 0.06 -0.08 -0.04 1.64 1.61 1xsfA6 LEU 76 HD13 0.01 0.00 0.06 -0.04 0.93 0.95 1xsfA6 LEU 76 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 1xsfA6 ALA 77 H -0.00 0.12 -0.02 -0.55 8.40 7.94 1xsfA6 ALA 77 HA 0.14 0.17 0.60 -0.75 4.34 4.49 1xsfA6 ALA 77 HB3 0.38 -0.04 -0.05 -0.04 1.41 1.66 1xsfA6 THR 78 H 0.10 0.07 0.15 -0.55 8.28 8.05 1xsfA6 THR 78 HA -0.00 0.34 0.82 -0.75 4.39 4.79 1xsfA6 THR 78 HB -0.15 -0.10 0.20 -0.04 4.32 4.23 1xsfA6 THR 78 HG23 -0.01 0.07 -0.04 -0.04 1.22 1.20 1xsfA6 ARG 79 H -0.47 0.22 0.15 -0.55 8.46 7.81 1xsfA6 ARG 79 HA -1.24 0.08 0.29 -0.75 4.34 2.72 1xsfA6 ARG 79 HB2 -0.46 -0.01 0.13 -0.04 1.90 1.52 1xsfA6 ARG 79 HB3 -0.93 0.06 0.03 -0.04 1.80 0.92 1xsfA6 ARG 79 HG2 -2.91 0.01 0.06 -0.04 1.67 -1.22 1xsfA6 ARG 79 HG3 -0.84 -0.02 0.15 -0.04 1.67 0.92 1xsfA6 ARG 79 HD2 -0.44 0.05 0.03 -0.04 3.22 2.82 1xsfA6 ARG 79 HD3 -0.38 0.02 0.02 -0.04 3.22 2.84 1xsfA6 GLU 80 H -0.15 0.12 -0.10 -0.55 8.60 7.92 1xsfA6 GLU 80 HA 0.00 0.06 0.30 -0.75 4.29 3.89 1xsfA6 GLU 80 HB2 0.02 0.10 -0.05 -0.04 2.09 2.12 1xsfA6 GLU 80 HB3 -0.01 0.12 0.03 -0.04 1.99 2.08 1xsfA6 GLU 80 HG2 -0.01 -0.19 0.02 -0.04 2.34 2.12 1xsfA6 GLU 80 HG3 0.00 0.10 0.04 -0.04 2.34 2.43 1xsfA6 GLU 81 H 0.04 0.05 -0.27 -0.55 8.60 7.88 1xsfA6 GLU 81 HA -0.06 0.12 0.53 -0.75 4.29 4.12 1xsfA6 GLU 81 HB2 0.20 0.06 0.14 -0.04 2.09 2.44 1xsfA6 GLU 81 HB3 0.17 0.04 -0.02 -0.04 1.99 2.14 1xsfA6 GLU 81 HG2 0.27 0.22 0.11 -0.04 2.34 2.90 1xsfA6 GLU 81 HG3 0.42 0.05 0.09 -0.04 2.34 2.86 1xsfA6 GLN 82 H 0.21 0.67 -0.09 -0.55 8.47 8.71 1xsfA6 GLN 82 HA 0.41 -0.00 0.34 -0.75 4.36 4.35 1xsfA6 GLN 82 HB2 0.76 0.08 0.08 -0.04 2.15 3.03 1xsfA6 GLN 82 HB3 0.55 -0.12 0.03 -0.04 2.02 2.45 1xsfA6 GLN 82 HG2 0.60 -0.10 0.02 -0.04 2.40 2.88 1xsfA6 GLN 82 HG3 0.51 0.26 -0.17 -0.04 2.39 2.95 1xsfA6 GLN 82 HE21 0.47 0.32 -0.09 -0.04 6.97 7.63 1xsfA6 GLN 82 HE22 0.38 -0.16 -0.39 -0.04 7.69 7.48 1xsfA6 ILE 83 H 0.08 0.70 -0.20 -0.55 8.25 8.29 1xsfA6 ILE 83 HA -0.70 -0.02 0.37 -0.75 4.18 3.08 1xsfA6 ILE 83 HB 0.03 0.17 0.16 -0.04 1.89 2.21 1xsfA6 ILE 83 HG12 0.54 -0.11 -0.01 -0.04 1.49 1.88 1xsfA6 ILE 83 HG13 0.35 0.13 -0.01 -0.04 1.21 1.64 1xsfA6 ILE 83 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 1xsfA6 ILE 83 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.88 1xsfA6 ALA 84 H -0.21 0.45 -0.28 -0.55 8.40 7.81 1xsfA6 ALA 84 HA -0.14 -0.00 0.33 -0.75 4.34 3.78 1xsfA6 ALA 84 HB3 -0.25 0.05 0.13 -0.04 1.41 1.29 1xsfA6 VAL 85 H -0.62 0.60 -0.05 -0.55 8.24 7.62 1xsfA6 VAL 85 HA -0.42 0.14 0.37 -0.75 4.13 3.46 1xsfA6 VAL 85 HB -0.48 -0.01 0.10 -0.04 2.12 1.68 1xsfA6 VAL 85 HG13 -0.64 -0.03 -0.10 -0.04 0.97 0.16 1xsfA6 VAL 85 HG23 -1.67 0.10 -0.03 -0.04 0.95 -0.69 1xsfA6 ALA 86 H -0.37 0.70 -0.06 -0.55 8.40 8.12 1xsfA6 ALA 86 HA -0.49 -0.00 0.38 -0.75 4.34 3.46 1xsfA6 ALA 86 HB3 -1.42 0.00 0.06 -0.04 1.41 0.01 1xsfA6 GLU 87 H -0.56 0.42 -0.45 -0.55 8.60 7.46 1xsfA6 GLU 87 HA 0.20 -0.01 0.39 -0.75 4.29 4.12 1xsfA6 GLU 87 HB2 0.23 -0.10 0.06 -0.04 2.09 2.24 1xsfA6 GLU 87 HB3 0.09 0.15 0.12 -0.04 1.99 2.31 1xsfA6 GLU 87 HG2 -0.01 -0.13 -0.03 -0.04 2.34 2.13 1xsfA6 GLU 87 HG3 -0.12 0.40 0.19 -0.04 2.34 2.78 1xsfA6 VAL 88 H -0.15 0.45 -0.26 -0.55 8.24 7.73 1xsfA6 VAL 88 HA -0.03 0.04 0.51 -0.75 4.13 3.90 1xsfA6 VAL 88 HB -0.08 0.11 0.16 -0.04 2.12 2.27 1xsfA6 VAL 88 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1xsfA6 VAL 88 HG23 -0.07 0.11 0.13 -0.04 0.95 1.08 1xsfA6 THR 89 H -0.05 0.31 -0.32 -0.55 8.28 7.67 1xsfA6 THR 89 HA -0.01 0.04 0.40 -0.75 4.39 4.05 1xsfA6 THR 89 HB 0.48 0.17 0.13 -0.04 4.32 5.06 1xsfA6 THR 89 HG23 -0.26 -0.04 -0.03 -0.04 1.22 0.85 1xsfA6 ARG 90 H 0.12 0.60 -0.05 -0.55 8.46 8.57 1xsfA6 ARG 90 HA -0.01 0.17 0.51 -0.75 4.34 4.25 1xsfA6 ARG 90 HB2 -1.48 0.04 0.14 -0.04 1.90 0.56 1xsfA6 ARG 90 HB3 -0.07 0.01 0.13 -0.04 1.80 1.83 1xsfA6 ARG 90 HG2 0.10 -0.14 0.05 -0.04 1.67 1.63 1xsfA6 ARG 90 HG3 -0.05 0.35 0.06 -0.04 1.67 1.99 1xsfA6 ARG 90 HD2 -0.16 0.04 -0.43 -0.04 3.22 2.62 1xsfA6 ARG 90 HD3 -0.62 -0.04 -0.06 -0.04 3.22 2.46 1xsfA6 LEU 91 H -0.03 0.40 -0.47 -0.55 8.37 7.73 1xsfA6 LEU 91 HA -0.03 0.02 0.44 -0.75 4.35 4.03 1xsfA6 LEU 91 HB2 -0.01 0.14 0.11 -0.04 1.64 1.83 1xsfA6 LEU 91 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 1xsfA6 LEU 91 HG -0.01 0.44 0.29 -0.04 1.64 2.32 1xsfA6 LEU 91 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.88 1xsfA6 LEU 91 HD23 0.02 -0.06 -0.01 -0.04 0.89 0.80 1xsfA6 ARG 92 H -0.02 0.27 -0.41 -0.55 8.46 7.75 1xsfA6 ARG 92 HA -0.01 0.11 0.43 -0.75 4.34 4.11 1xsfA6 ARG 92 HB2 -0.03 -0.03 0.16 -0.04 1.90 1.96 1xsfA6 ARG 92 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 1xsfA6 ARG 92 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.56 1xsfA6 ARG 92 HG3 -0.02 0.34 0.20 -0.04 1.67 2.16 1xsfA6 ARG 92 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1xsfA6 ARG 92 HD3 -0.02 0.01 -0.14 -0.04 3.22 3.02 1xsfA6 GLN 93 H -0.03 0.59 0.19 -0.55 8.47 8.68 1xsfA6 GLN 93 HA -0.01 0.23 0.81 -0.75 4.36 4.63 1xsfA6 GLN 93 HB2 -0.05 0.03 0.01 -0.04 2.15 2.10 1xsfA6 GLN 93 HB3 -0.07 0.07 0.06 -0.04 2.02 2.03 1xsfA6 GLN 93 HG2 -0.02 -0.13 -0.09 -0.04 2.40 2.12 1xsfA6 GLN 93 HG3 -0.13 0.03 -0.11 -0.04 2.39 2.14 1xsfA6 GLN 93 HE21 -0.09 0.16 -0.13 -0.04 6.97 6.87 1xsfA6 GLN 93 HE22 0.29 0.02 -0.44 -0.04 7.69 7.52 1xsfA6 GLY 94 H -0.07 0.20 -0.04 -0.55 8.43 7.97 1xsfA6 GLY 94 HA2 -0.35 0.35 0.44 -0.51 4.01 3.94 1xsfA6 GLY 94 HA3 -0.02 0.02 0.69 -0.51 4.01 4.19 1xsfA6 TRP 95 H 0.24 0.29 0.22 -0.55 7.97 8.17 1xsfA6 TRP 95 HA 0.65 0.09 0.75 -0.75 4.62 5.37 1xsfA6 TRP 95 HB2 0.07 0.04 0.06 -0.04 3.23 3.36 1xsfA6 TRP 95 HB3 0.10 0.01 0.18 -0.04 3.23 3.48 1xsfA6 TRP 95 HD1 0.01 0.09 -0.05 -0.04 7.22 7.22 1xsfA6 TRP 95 HE1 -0.07 0.48 0.01 -0.04 10.20 10.58 1xsfA6 TRP 95 HE3 -0.53 -0.05 -0.00 -0.04 7.59 6.96 1xsfA6 TRP 95 HZ2 -0.27 0.04 -0.02 -0.04 7.44 7.15 1xsfA6 TRP 95 HZ3 -2.29 -0.06 -0.12 -0.04 7.13 4.62 1xsfA6 TRP 95 HH2 -1.14 -0.06 -0.00 -0.04 7.19 5.94 1xsfA6 GLY 96 H 0.17 0.32 -0.01 -0.55 8.43 8.36 1xsfA6 GLY 96 HA2 0.13 0.16 0.62 -0.51 4.01 4.42 1xsfA6 GLY 96 HA3 0.07 0.11 0.31 -0.51 4.01 4.00 1xsfA6 ALA 97 H 0.01 0.01 -0.29 -0.55 8.40 7.58 1xsfA6 ALA 97 HA -0.15 0.19 0.68 -0.75 4.34 4.30 1xsfA6 ALA 97 HB3 -0.58 0.00 -0.04 -0.04 1.41 0.75 1xsfA6 TRP 98 H 0.31 -0.07 -0.40 -0.55 7.97 7.27 1xsfA6 TRP 98 HA 0.10 0.22 0.83 -0.75 4.62 5.02 1xsfA6 TRP 98 HB2 0.30 -0.02 0.16 -0.04 3.23 3.63 1xsfA6 TRP 98 HB3 0.20 -0.09 -0.03 -0.04 3.23 3.28 1xsfA6 TRP 98 HD1 0.16 0.05 -0.05 -0.04 7.22 7.33 1xsfA6 TRP 98 HE1 -0.09 0.07 -0.08 -0.04 10.20 10.06 1xsfA6 TRP 98 HE3 0.02 -0.09 0.06 -0.04 7.59 7.53 1xsfA6 TRP 98 HZ2 -0.95 -0.07 -0.02 -0.04 7.44 6.36 1xsfA6 TRP 98 HZ3 -0.23 0.12 -0.18 -0.04 7.13 6.80 1xsfA6 TRP 98 HH2 -0.31 0.10 0.07 -0.04 7.19 7.01 1xsfA6 PRO 99 HA 0.11 0.20 0.15 -0.51 4.44 4.40 1xsfA6 PRO 99 HB2 0.08 -0.33 0.26 -0.04 2.28 2.25 1xsfA6 PRO 99 HB3 0.06 0.11 0.09 -0.04 2.02 2.24 1xsfA6 PRO 99 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 1xsfA6 PRO 99 HG3 0.04 0.15 -0.03 -0.04 2.03 2.15 1xsfA6 PRO 99 HD2 0.16 -0.00 0.13 -0.04 3.68 3.93 1xsfA6 PRO 99 HD3 0.06 0.54 0.31 -0.04 3.65 4.52 1xsfA6 VAL 100 H 0.08 0.21 0.14 -0.55 8.24 8.11 1xsfA6 VAL 100 HA 0.04 0.13 0.36 -0.75 4.13 3.90 1xsfA6 VAL 100 HB 0.05 0.02 0.08 -0.04 2.12 2.23 1xsfA6 VAL 100 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 1xsfA6 VAL 100 HG23 0.04 0.02 0.07 -0.04 0.95 1.03 1xsfA6 CYS 101 H 0.11 0.07 -0.33 -0.55 8.50 7.80 1xsfA6 CYS 101 HA 0.04 0.13 0.14 -0.75 4.58 4.14 1xsfA6 CYS 101 HB2 0.19 -0.00 -0.02 -0.04 2.97 3.09 1xsfA6 CYS 101 HB3 0.09 0.02 0.05 -0.04 2.97 3.09 1xsfA6 ALA 102 H 0.16 0.22 -0.55 -0.55 8.40 7.70 1xsfA6 ALA 102 HA -0.09 0.08 0.41 -0.75 4.34 3.98 1xsfA6 ALA 102 HB3 0.27 0.05 0.11 -0.04 1.41 1.80 1xsfA6 ALA 103 H 0.01 0.37 -0.14 -0.55 8.40 8.10 1xsfA6 ALA 103 HA -0.15 -0.07 0.50 -0.75 4.34 3.87 1xsfA6 ALA 103 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1xsfA6 ARG 104 H -0.04 0.46 -0.25 -0.55 8.46 8.08 1xsfA6 ARG 104 HA -0.05 0.06 0.47 -0.75 4.34 4.07 1xsfA6 ARG 104 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 1xsfA6 ARG 104 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 1xsfA6 ARG 104 HG2 -0.00 0.19 -0.10 -0.04 1.67 1.72 1xsfA6 ARG 104 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.52 1xsfA6 ARG 104 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1xsfA6 ARG 104 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1xsfA6 ALA 105 H -0.13 0.17 -0.58 -0.55 8.40 7.30 1xsfA6 ALA 105 HA -0.12 0.05 0.44 -0.75 4.34 3.95 1xsfA6 ALA 105 HB3 -0.21 -0.03 0.08 -0.04 1.41 1.21 1xsfA6 GLY 106 H -0.26 0.21 -0.25 -0.55 8.43 7.58 1xsfA6 GLY 106 HA2 -0.26 0.04 0.29 -0.51 4.01 3.57 1xsfA6 GLY 106 HA3 -0.30 0.13 0.90 -0.51 4.01 4.24 1xsfA6 ALA 107 H -0.39 0.08 0.14 -0.55 8.40 7.69 1xsfA6 ALA 107 HA -1.76 0.01 0.28 -0.75 4.34 2.11 1xsfA6 ALA 107 HB3 -0.34 -0.03 -0.13 -0.04 1.41 0.87 1xsfA6 ARG 108 H -1.90 0.11 0.02 -0.55 8.46 6.14 1xsfA6 ARG 108 HA -0.15 0.27 0.72 -0.75 4.34 4.42 1xsfA6 ARG 108 HB2 0.33 -0.03 0.03 -0.04 1.90 2.19 1xsfA6 ARG 108 HB3 0.06 0.01 0.02 -0.04 1.80 1.85 1xsfA6 ARG 108 HG2 -0.20 0.04 -0.17 -0.04 1.67 1.30 1xsfA6 ARG 108 HG3 -0.61 0.19 -0.35 -0.04 1.67 0.86 1xsfA6 ARG 108 HD2 -0.07 -0.08 -0.02 -0.04 3.22 3.01 1xsfA6 ARG 108 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11