============================================================================= 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 3.754 -15.999 -33.517 -99.200 -91.000 TRP 31 1.040 10.554 2.349 -1.086 -99.200 -91.000 TRP6 31 1.020 9.687 2.675 1.067 -99.200 -91.000 TRP 43 1.040 5.336 -6.137 -3.495 -99.200 -91.000 TRP6 43 1.020 6.189 -3.950 -3.230 -99.200 -91.000 TYR 51 0.840 -2.134 -1.260 9.613 -99.200 -91.000 TYR 52 0.840 -5.686 -2.025 2.287 -99.200 -91.000 PHE 57 1.000 2.165 2.512 2.863 -99.200 -91.000 TRP 62 1.040 -2.816 3.353 -0.842 -99.200 -91.000 TRP6 62 1.020 -0.947 2.296 -1.827 -99.200 -91.000 TYR 70 0.840 0.491 6.307 -7.143 -99.200 -91.000 TRP 95 1.040 14.465 5.013 4.279 -99.200 -91.000 TRP6 95 1.020 13.680 3.649 2.529 -99.200 -91.000 TRP 98 1.040 8.139 1.379 5.738 -99.200 -91.000 TRP6 98 1.020 7.874 3.643 5.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA4 ASN 1 HA 0.00 -0.11 0.21 -0.75 4.76 4.10 1xsfA4 ASN 1 HB2 0.00 -0.08 0.04 -0.04 2.88 2.80 1xsfA4 ASN 1 HB3 0.00 0.00 0.05 -0.04 2.79 2.81 1xsfA4 ASN 1 HD21 0.00 -0.25 -0.12 -0.04 7.03 6.62 1xsfA4 ASN 1 HD22 0.00 0.29 -0.01 -0.04 7.74 7.98 1xsfA4 VAL 2 H 0.00 0.07 0.08 -0.55 8.24 7.84 1xsfA4 VAL 2 HA 0.00 0.10 0.30 -0.75 4.13 3.77 1xsfA4 VAL 2 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1xsfA4 VAL 2 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1xsfA4 VAL 2 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 1xsfA4 VAL 3 H 0.00 -0.01 -0.21 -0.55 8.24 7.46 1xsfA4 VAL 3 HA 0.00 -0.01 0.43 -0.75 4.13 3.81 1xsfA4 VAL 3 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 1xsfA4 VAL 3 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1xsfA4 VAL 3 HG23 0.00 -0.02 0.02 -0.04 0.95 0.92 1xsfA4 VAL 4 H 0.00 0.09 0.28 -0.55 8.24 8.07 1xsfA4 VAL 4 HA 0.01 0.16 0.72 -0.75 4.13 4.26 1xsfA4 VAL 4 HB 0.01 -0.07 0.02 -0.04 2.12 2.04 1xsfA4 VAL 4 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1xsfA4 VAL 4 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1xsfA4 THR 5 H 0.01 0.15 0.13 -0.55 8.28 8.02 1xsfA4 THR 5 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1xsfA4 THR 5 HB 0.01 0.05 0.03 -0.04 4.32 4.37 1xsfA4 THR 5 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1xsfA4 PRO 6 HA 0.02 0.12 0.56 -0.51 4.44 4.63 1xsfA4 PRO 6 HB2 0.03 -0.06 -0.06 -0.04 2.28 2.14 1xsfA4 PRO 6 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1xsfA4 PRO 6 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1xsfA4 PRO 6 HG3 0.01 0.09 0.04 -0.04 2.03 2.12 1xsfA4 PRO 6 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1xsfA4 PRO 6 HD3 0.01 0.37 0.39 -0.04 3.65 4.38 1xsfA4 ALA 7 H 0.04 0.18 0.03 -0.55 8.40 8.10 1xsfA4 ALA 7 HA 0.03 0.05 0.87 -0.75 4.34 4.54 1xsfA4 ALA 7 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 1xsfA4 HIS 8 H 0.11 0.13 0.09 -0.55 8.41 8.19 1xsfA4 HIS 8 HA 0.00 0.25 0.82 -0.75 4.63 4.95 1xsfA4 HIS 8 HB2 0.00 -0.00 0.07 -0.04 3.26 3.28 1xsfA4 HIS 8 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 1xsfA4 HIS 8 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.82 1xsfA4 HIS 8 HE1 0.00 0.00 0.03 -0.04 7.75 7.73 1xsfA4 GLU 9 H 0.05 -0.10 0.12 -0.55 8.60 8.13 1xsfA4 GLU 9 HA 0.01 0.14 0.46 -0.75 4.29 4.14 1xsfA4 GLU 9 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1xsfA4 GLU 9 HB3 0.04 0.04 0.07 -0.04 1.99 2.09 1xsfA4 GLU 9 HG2 0.03 -0.07 0.16 -0.04 2.34 2.42 1xsfA4 GLU 9 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 1xsfA4 ALA 10 H -0.01 0.17 -0.01 -0.55 8.40 8.01 1xsfA4 ALA 10 HA -0.02 0.13 0.52 -0.75 4.34 4.23 1xsfA4 ALA 10 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1xsfA4 VAL 11 H -0.00 0.07 -0.13 -0.55 8.24 7.63 1xsfA4 VAL 11 HA -0.00 0.24 0.76 -0.75 4.13 4.38 1xsfA4 VAL 11 HB 0.00 -0.13 0.18 -0.04 2.12 2.13 1xsfA4 VAL 11 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.87 1xsfA4 VAL 11 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1xsfA4 VAL 12 H 0.00 0.03 0.06 -0.55 8.24 7.78 1xsfA4 VAL 12 HA 0.00 -0.00 0.29 -0.75 4.13 3.66 1xsfA4 VAL 12 HB -0.00 0.07 -0.04 -0.04 2.12 2.10 1xsfA4 VAL 12 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.92 1xsfA4 VAL 12 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 1xsfA4 ARG 13 H 0.00 0.03 -0.15 -0.55 8.46 7.79 1xsfA4 ARG 13 HA -0.00 0.24 0.63 -0.75 4.34 4.45 1xsfA4 ARG 13 HB2 -0.00 0.05 -0.01 -0.04 1.90 1.89 1xsfA4 ARG 13 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1xsfA4 ARG 13 HG2 0.00 -0.10 0.10 -0.04 1.67 1.63 1xsfA4 ARG 13 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 1xsfA4 ARG 13 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xsfA4 ARG 13 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1xsfA4 VAL 14 H -0.00 0.43 0.29 -0.55 8.24 8.41 1xsfA4 VAL 14 HA 0.00 0.12 0.81 -0.75 4.13 4.31 1xsfA4 VAL 14 HB 0.00 0.06 -0.04 -0.04 2.12 2.10 1xsfA4 VAL 14 HG13 0.00 -0.01 0.06 -0.04 0.97 0.97 1xsfA4 VAL 14 HG23 0.00 0.04 -0.33 -0.04 0.95 0.62 1xsfA4 GLY 15 H 0.00 0.07 0.13 -0.55 8.43 8.08 1xsfA4 GLY 15 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1xsfA4 GLY 15 HA3 -0.00 0.21 0.77 -0.51 4.01 4.48 1xsfA4 THR 16 H -0.00 0.06 0.14 -0.55 8.28 7.93 1xsfA4 THR 16 HA -0.00 0.15 0.33 -0.75 4.39 4.11 1xsfA4 THR 16 HB -0.00 0.01 0.06 -0.04 4.32 4.34 1xsfA4 THR 16 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 1xsfA4 LYS 17 H -0.00 -0.01 -0.23 -0.55 8.42 7.62 1xsfA4 LYS 17 HA -0.01 0.25 0.91 -0.75 4.32 4.72 1xsfA4 LYS 17 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 1xsfA4 LYS 17 HB3 -0.01 -0.00 -0.10 -0.04 1.79 1.64 1xsfA4 LYS 17 HG2 -0.01 -0.00 0.13 -0.04 1.46 1.54 1xsfA4 LYS 17 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 1xsfA4 LYS 17 HD2 -0.00 -0.24 0.09 -0.04 1.69 1.50 1xsfA4 LYS 17 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1xsfA4 LYS 17 HE2 -0.01 0.06 -0.14 -0.04 2.99 2.86 1xsfA4 LYS 17 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1xsfA4 PRO 18 HA -0.00 0.01 0.49 -0.51 4.44 4.43 1xsfA4 PRO 18 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.27 1xsfA4 PRO 18 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1xsfA4 PRO 18 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1xsfA4 PRO 18 HG3 -0.00 0.09 -0.00 -0.04 2.03 2.08 1xsfA4 PRO 18 HD2 -0.01 0.10 0.16 -0.04 3.68 3.90 1xsfA4 PRO 18 HD3 -0.01 0.27 0.11 -0.04 3.65 3.99 1xsfA4 GLY 19 H -0.00 0.06 0.11 -0.55 8.43 8.05 1xsfA4 GLY 19 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1xsfA4 GLY 19 HA3 -0.03 0.25 0.77 -0.51 4.01 4.49 1xsfA4 THR 20 H -0.01 0.14 -0.04 -0.55 8.28 7.82 1xsfA4 THR 20 HA -0.01 0.14 0.30 -0.75 4.39 4.07 1xsfA4 THR 20 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1xsfA4 THR 20 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1xsfA4 GLU 21 H 0.02 -0.11 -0.24 -0.55 8.60 7.72 1xsfA4 GLU 21 HA 0.03 -0.05 0.34 -0.75 4.29 3.86 1xsfA4 GLU 21 HB2 0.01 0.08 -0.08 -0.04 2.09 2.06 1xsfA4 GLU 21 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1xsfA4 GLU 21 HG2 0.01 0.08 0.00 -0.04 2.34 2.40 1xsfA4 GLU 21 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 1xsfA4 VAL 22 H 0.04 0.01 0.20 -0.55 8.24 7.94 1xsfA4 VAL 22 HA 0.07 0.22 0.70 -0.75 4.13 4.37 1xsfA4 VAL 22 HB -0.01 -0.17 0.08 -0.04 2.12 1.97 1xsfA4 VAL 22 HG13 -0.05 0.10 -0.02 -0.04 0.97 0.96 1xsfA4 VAL 22 HG23 0.08 0.01 -0.05 -0.04 0.95 0.96 1xsfA4 PRO 23 HA 0.01 0.05 0.40 -0.51 4.44 4.40 1xsfA4 PRO 23 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1xsfA4 PRO 23 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1xsfA4 PRO 23 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1xsfA4 PRO 23 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1xsfA4 PRO 23 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1xsfA4 PRO 23 HD3 0.04 0.33 0.27 -0.04 3.65 4.25 1xsfA4 PRO 24 HA 0.01 -0.01 0.32 -0.51 4.44 4.25 1xsfA4 PRO 24 HB2 0.02 0.01 -0.11 -0.04 2.28 2.16 1xsfA4 PRO 24 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xsfA4 PRO 24 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1xsfA4 PRO 24 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1xsfA4 PRO 24 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1xsfA4 PRO 24 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1xsfA4 VAL 25 H 0.03 0.12 0.17 -0.55 8.24 8.01 1xsfA4 VAL 25 HA 0.07 0.22 0.88 -0.75 4.13 4.54 1xsfA4 VAL 25 HB 0.06 0.19 0.01 -0.04 2.12 2.34 1xsfA4 VAL 25 HG13 0.09 -0.03 0.07 -0.04 0.97 1.06 1xsfA4 VAL 25 HG23 0.25 -0.08 -0.09 -0.04 0.95 0.99 1xsfA4 ILE 26 H 0.08 0.27 0.18 -0.55 8.25 8.23 1xsfA4 ILE 26 HA 0.04 0.20 0.71 -0.75 4.18 4.37 1xsfA4 ILE 26 HB 0.06 0.02 0.09 -0.04 1.89 2.02 1xsfA4 ILE 26 HG12 0.04 0.02 0.02 -0.04 1.49 1.53 1xsfA4 ILE 26 HG13 0.03 0.05 0.02 -0.04 1.21 1.27 1xsfA4 ILE 26 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1xsfA4 ILE 26 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1xsfA4 ASP 27 H 0.15 0.09 -0.05 -0.55 8.40 8.05 1xsfA4 ASP 27 HA 0.02 0.29 0.67 -0.75 4.63 4.85 1xsfA4 ASP 27 HB2 0.28 0.02 0.03 -0.04 2.71 3.00 1xsfA4 ASP 27 HB3 0.11 0.07 0.14 -0.04 2.70 2.98 1xsfA4 GLY 28 H 0.17 0.27 -0.58 -0.55 8.43 7.74 1xsfA4 GLY 28 HA2 0.57 0.08 0.42 -0.51 4.01 4.57 1xsfA4 GLY 28 HA3 0.22 0.14 0.23 -0.51 4.01 4.09 1xsfA4 SER 29 H 0.08 0.14 -0.63 -0.55 8.46 7.50 1xsfA4 SER 29 HA 0.08 0.11 0.55 -0.75 4.49 4.48 1xsfA4 SER 29 HB2 -0.03 0.09 0.04 -0.04 3.95 4.01 1xsfA4 SER 29 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 1xsfA4 ILE 30 H -0.08 0.17 -0.23 -0.55 8.25 7.56 1xsfA4 ILE 30 HA -0.26 0.25 0.47 -0.75 4.18 3.89 1xsfA4 ILE 30 HB -0.80 -0.03 -0.05 -0.04 1.89 0.97 1xsfA4 ILE 30 HG12 -0.22 -0.11 0.20 -0.04 1.49 1.32 1xsfA4 ILE 30 HG13 -0.62 0.03 0.02 -0.04 1.21 0.59 1xsfA4 ILE 30 HG23 -1.15 0.04 -0.38 -0.04 0.93 -0.60 1xsfA4 ILE 30 HD13 -0.29 0.05 -0.01 -0.04 0.88 0.59 1xsfA4 TRP 31 H 0.09 0.25 -0.30 -0.55 7.97 7.47 1xsfA4 TRP 31 HA 0.04 0.08 0.26 -0.75 4.62 4.24 1xsfA4 TRP 31 HB2 0.18 -0.02 0.10 -0.04 3.23 3.46 1xsfA4 TRP 31 HB3 0.25 -0.04 -0.05 -0.04 3.23 3.35 1xsfA4 TRP 31 HD1 0.08 -0.15 -0.34 -0.04 7.22 6.77 1xsfA4 TRP 31 HE1 -0.16 0.01 -0.12 -0.04 10.20 9.89 1xsfA4 TRP 31 HE3 -0.30 -0.06 -0.03 -0.04 7.59 7.16 1xsfA4 TRP 31 HZ2 -1.06 0.05 -0.18 -0.04 7.44 6.21 1xsfA4 TRP 31 HZ3 -2.50 0.00 -0.06 -0.04 7.13 4.53 1xsfA4 TRP 31 HH2 -2.96 -0.03 -0.04 -0.04 7.19 4.11 1xsfA4 ASP 32 H 0.32 0.38 -0.40 -0.55 8.40 8.15 1xsfA4 ASP 32 HA 0.69 -0.01 0.47 -0.75 4.63 5.02 1xsfA4 ASP 32 HB2 0.35 -0.00 0.11 -0.04 2.71 3.12 1xsfA4 ASP 32 HB3 0.20 0.11 0.15 -0.04 2.70 3.12 1xsfA4 ALA 33 H 0.09 0.45 -0.31 -0.55 8.40 8.08 1xsfA4 ALA 33 HA 0.05 0.06 0.40 -0.75 4.34 4.10 1xsfA4 ALA 33 HB3 -0.03 0.05 0.07 -0.04 1.41 1.45 1xsfA4 ILE 34 H 0.04 0.51 -0.30 -0.55 8.25 7.95 1xsfA4 ILE 34 HA 0.05 0.06 0.42 -0.75 4.18 3.95 1xsfA4 ILE 34 HB 0.14 0.06 0.06 -0.04 1.89 2.12 1xsfA4 ILE 34 HG12 0.02 -0.11 -0.51 -0.04 1.49 0.85 1xsfA4 ILE 34 HG13 -0.12 0.41 -0.02 -0.04 1.21 1.44 1xsfA4 ILE 34 HG23 0.24 -0.04 -0.16 -0.04 0.93 0.93 1xsfA4 ILE 34 HD13 -0.31 -0.04 -0.13 -0.04 0.88 0.36 1xsfA4 ALA 35 H 0.02 0.51 -0.30 -0.55 8.40 8.08 1xsfA4 ALA 35 HA -0.22 0.31 0.43 -0.75 4.34 4.10 1xsfA4 ALA 35 HB3 -0.73 0.00 -0.02 -0.04 1.41 0.62 1xsfA4 GLY 36 H 0.03 0.45 -0.54 -0.55 8.43 7.81 1xsfA4 GLY 36 HA2 0.02 -0.06 0.27 -0.51 4.01 3.73 1xsfA4 GLY 36 HA3 0.05 0.13 0.23 -0.51 4.01 3.91 1xsfA4 CYS 37 H 0.01 0.25 -0.93 -0.55 8.50 7.28 1xsfA4 CYS 37 HA 0.02 0.20 0.86 -0.75 4.58 4.91 1xsfA4 CYS 37 HB2 0.03 0.11 0.03 -0.04 2.97 3.10 1xsfA4 CYS 37 HB3 0.05 0.13 0.24 -0.04 2.97 3.35 1xsfA4 GLU 38 H 0.03 0.44 0.18 -0.55 8.60 8.71 1xsfA4 GLU 38 HA 0.04 0.14 0.56 -0.75 4.29 4.28 1xsfA4 GLU 38 HB2 0.08 0.06 0.05 -0.04 2.09 2.23 1xsfA4 GLU 38 HB3 0.07 0.00 -0.03 -0.04 1.99 1.99 1xsfA4 GLU 38 HG2 0.11 -0.07 -0.01 -0.04 2.34 2.33 1xsfA4 GLU 38 HG3 0.14 0.07 -0.00 -0.04 2.34 2.51 1xsfA4 ALA 39 H -0.03 0.22 0.09 -0.55 8.40 8.13 1xsfA4 ALA 39 HA -0.02 0.20 0.77 -0.75 4.34 4.54 1xsfA4 ALA 39 HB3 -0.11 0.03 0.18 -0.04 1.41 1.47 1xsfA4 GLY 40 H -0.01 0.06 -0.41 -0.55 8.43 7.53 1xsfA4 GLY 40 HA2 0.02 0.18 0.13 -0.51 4.01 3.83 1xsfA4 GLY 40 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1xsfA4 GLY 41 H -0.03 0.42 -0.16 -0.55 8.43 8.11 1xsfA4 GLY 41 HA2 0.02 -0.08 -0.07 -0.51 4.01 3.37 1xsfA4 GLY 41 HA3 0.11 0.14 0.49 -0.51 4.01 4.24 1xsfA4 ASN 42 H -0.12 0.13 -0.16 -0.55 8.53 7.83 1xsfA4 ASN 42 HA 0.20 0.15 0.77 -0.75 4.76 5.13 1xsfA4 ASN 42 HB2 0.04 0.24 -0.31 -0.04 2.88 2.81 1xsfA4 ASN 42 HB3 0.02 -0.05 0.16 -0.04 2.79 2.87 1xsfA4 ASN 42 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 1xsfA4 ASN 42 HD22 0.07 0.16 -0.02 -0.04 7.74 7.92 1xsfA4 TRP 43 H 0.53 0.32 0.08 -0.55 7.97 8.35 1xsfA4 TRP 43 HA 0.06 0.00 0.34 -0.75 4.62 4.27 1xsfA4 TRP 43 HB2 0.04 0.08 0.04 -0.04 3.23 3.35 1xsfA4 TRP 43 HB3 0.05 0.18 -0.01 -0.04 3.23 3.40 1xsfA4 TRP 43 HD1 0.05 0.06 -0.11 -0.04 7.22 7.18 1xsfA4 TRP 43 HE1 0.07 0.11 -0.09 -0.04 10.20 10.25 1xsfA4 TRP 43 HE3 0.10 0.14 -0.15 -0.04 7.59 7.63 1xsfA4 TRP 43 HZ2 0.12 0.03 -0.05 -0.04 7.44 7.50 1xsfA4 TRP 43 HZ3 0.06 0.01 0.03 -0.04 7.13 7.19 1xsfA4 TRP 43 HH2 0.15 0.01 -0.22 -0.04 7.19 7.09 1xsfA4 ALA 44 H 0.18 0.01 -0.40 -0.55 8.40 7.64 1xsfA4 ALA 44 HA 0.09 0.22 0.92 -0.75 4.34 4.81 1xsfA4 ALA 44 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 1xsfA4 ILE 45 H 0.05 0.13 -0.29 -0.55 8.25 7.59 1xsfA4 ILE 45 HA 0.01 0.13 0.53 -0.75 4.18 4.10 1xsfA4 ILE 45 HB 0.01 0.04 0.11 -0.04 1.89 2.02 1xsfA4 ILE 45 HG12 -0.02 -0.11 -0.09 -0.04 1.49 1.23 1xsfA4 ILE 45 HG13 -0.00 0.02 0.02 -0.04 1.21 1.21 1xsfA4 ILE 45 HG23 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1xsfA4 ILE 45 HD13 -0.01 0.05 0.01 -0.04 0.88 0.90 1xsfA4 ASN 46 H -0.03 0.23 0.03 -0.55 8.53 8.23 1xsfA4 ASN 46 HA -0.12 0.04 0.46 -0.75 4.76 4.38 1xsfA4 ASN 46 HB2 -0.07 0.09 -0.03 -0.04 2.88 2.82 1xsfA4 ASN 46 HB3 -0.04 0.09 0.00 -0.04 2.79 2.80 1xsfA4 ASN 46 HD21 -0.03 0.07 -0.07 -0.04 7.03 6.96 1xsfA4 ASN 46 HD22 -0.17 -0.01 -0.08 -0.04 7.74 7.43 1xsfA4 THR 47 H -0.10 0.18 0.13 -0.55 8.28 7.93 1xsfA4 THR 47 HA -0.06 0.22 0.68 -0.75 4.39 4.48 1xsfA4 THR 47 HB -0.06 0.08 0.09 -0.04 4.32 4.38 1xsfA4 THR 47 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 1xsfA4 GLY 48 H -0.16 -0.06 -0.17 -0.55 8.43 7.51 1xsfA4 GLY 48 HA2 -0.14 0.02 0.25 -0.51 4.01 3.63 1xsfA4 GLY 48 HA3 -0.09 0.31 0.87 -0.51 4.01 4.59 1xsfA4 ASN 49 H -0.19 -0.04 0.09 -0.55 8.53 7.84 1xsfA4 ASN 49 HA -0.18 0.24 0.50 -0.75 4.76 4.56 1xsfA4 ASN 49 HB2 -0.37 0.07 0.12 -0.04 2.88 2.66 1xsfA4 ASN 49 HB3 -0.19 0.05 0.04 -0.04 2.79 2.65 1xsfA4 ASN 49 HD21 -0.15 -0.08 0.08 -0.04 7.03 6.85 1xsfA4 ASN 49 HD22 -0.14 0.15 0.01 -0.04 7.74 7.72 1xsfA4 GLY 50 H -0.26 0.01 -0.34 -0.55 8.43 7.29 1xsfA4 GLY 50 HA2 -0.11 0.04 0.25 -0.51 4.01 3.68 1xsfA4 GLY 50 HA3 0.01 0.21 0.64 -0.51 4.01 4.36 1xsfA4 TYR 51 H -0.21 0.05 -0.43 -0.55 8.29 7.15 1xsfA4 TYR 51 HA -0.03 0.09 0.74 -0.75 4.56 4.61 1xsfA4 TYR 51 HB2 -0.05 0.05 -0.25 -0.04 3.06 2.76 1xsfA4 TYR 51 HB3 0.03 -0.02 -0.62 -0.04 2.98 2.34 1xsfA4 TYR 51 HD2 -0.01 0.02 -0.71 -0.04 7.15 6.41 1xsfA4 TYR 51 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 1xsfA4 TYR 52 H 0.16 0.59 0.11 -0.55 8.29 8.60 1xsfA4 TYR 52 HA -0.08 0.25 0.79 -0.75 4.56 4.77 1xsfA4 TYR 52 HB2 -0.44 0.01 0.10 -0.04 3.06 2.69 1xsfA4 TYR 52 HB3 -0.27 -0.14 0.09 -0.04 2.98 2.62 1xsfA4 TYR 52 HD2 -0.19 0.06 -0.04 -0.04 7.15 6.93 1xsfA4 TYR 52 HE2 -0.08 0.04 -0.01 -0.04 6.85 6.75 1xsfA4 GLY 53 H 0.06 0.04 0.01 -0.55 8.43 7.99 1xsfA4 GLY 53 HA2 -0.00 0.08 0.16 -0.51 4.01 3.74 1xsfA4 GLY 53 HA3 0.05 -0.08 -0.03 -0.51 4.01 3.44 1xsfA4 GLY 54 H -0.17 0.59 0.20 -0.55 8.43 8.51 1xsfA4 GLY 54 HA2 -1.49 -0.04 0.21 -0.51 4.01 2.18 1xsfA4 GLY 54 HA3 -0.45 0.13 0.62 -0.51 4.01 3.79 1xsfA4 VAL 55 H -0.09 0.23 0.18 -0.55 8.24 8.02 1xsfA4 VAL 55 HA 0.02 0.12 0.45 -0.75 4.13 3.96 1xsfA4 VAL 55 HB 0.49 0.02 0.03 -0.04 2.12 2.62 1xsfA4 VAL 55 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.04 1xsfA4 VAL 55 HG23 0.31 -0.00 -0.02 -0.04 0.95 1.19 1xsfA4 GLN 56 H 0.13 0.15 -0.65 -0.55 8.47 7.56 1xsfA4 GLN 56 HA 0.14 0.53 0.17 -0.75 4.36 4.45 1xsfA4 GLN 56 HB2 0.06 -0.00 -0.39 -0.04 2.15 1.78 1xsfA4 GLN 56 HB3 0.16 0.10 -0.33 -0.04 2.02 1.91 1xsfA4 GLN 56 HG2 0.09 0.02 -0.12 -0.04 2.40 2.35 1xsfA4 GLN 56 HG3 0.18 -0.06 -0.05 -0.04 2.39 2.42 1xsfA4 GLN 56 HE21 -0.02 -0.09 -0.17 -0.04 6.97 6.65 1xsfA4 GLN 56 HE22 0.01 0.05 -0.11 -0.04 7.69 7.59 1xsfA4 PHE 57 H 0.51 0.10 -0.04 -0.55 8.34 8.36 1xsfA4 PHE 57 HA -0.08 0.31 1.01 -0.75 4.62 5.10 1xsfA4 PHE 57 HB2 -0.11 -0.15 0.12 -0.04 3.15 2.97 1xsfA4 PHE 57 HB3 -0.01 0.16 -0.09 -0.04 3.06 3.08 1xsfA4 PHE 57 HD2 0.14 -0.07 -0.19 -0.04 7.28 7.12 1xsfA4 PHE 57 HE2 0.23 0.03 -0.17 -0.04 7.38 7.43 1xsfA4 PHE 57 HZ 0.11 -0.03 -0.13 -0.04 7.32 7.24 1xsfA4 ASP 58 H -0.20 0.14 0.16 -0.55 8.40 7.95 1xsfA4 ASP 58 HA 0.02 0.19 0.33 -0.75 4.63 4.41 1xsfA4 ASP 58 HB2 -0.08 0.01 0.16 -0.04 2.71 2.76 1xsfA4 ASP 58 HB3 -1.34 0.14 0.08 -0.04 2.70 1.54 1xsfA4 GLN 59 H 0.22 0.53 0.33 -0.55 8.47 9.01 1xsfA4 GLN 59 HA -0.03 0.09 0.53 -0.75 4.36 4.20 1xsfA4 GLN 59 HB2 0.31 0.07 0.21 -0.04 2.15 2.69 1xsfA4 GLN 59 HB3 0.16 -0.00 0.23 -0.04 2.02 2.36 1xsfA4 GLN 59 HG2 0.07 0.05 0.04 -0.04 2.40 2.51 1xsfA4 GLN 59 HG3 0.07 -0.02 -0.21 -0.04 2.39 2.19 1xsfA4 GLN 59 HE21 -0.45 -0.12 0.16 -0.04 6.97 6.52 1xsfA4 GLN 59 HE22 -0.39 0.71 0.31 -0.04 7.69 8.27 1xsfA4 GLY 60 H 0.05 0.10 -0.09 -0.55 8.43 7.95 1xsfA4 GLY 60 HA2 0.05 0.14 0.32 -0.51 4.01 4.01 1xsfA4 GLY 60 HA3 0.03 0.10 0.30 -0.51 4.01 3.93 1xsfA4 THR 61 H 0.02 0.04 -0.16 -0.55 8.28 7.63 1xsfA4 THR 61 HA 0.06 0.14 0.47 -0.75 4.39 4.31 1xsfA4 THR 61 HB 0.21 -0.02 0.06 -0.04 4.32 4.53 1xsfA4 THR 61 HG23 0.22 0.03 -0.09 -0.04 1.22 1.34 1xsfA4 TRP 62 H 0.10 0.51 -0.23 -0.55 7.97 7.79 1xsfA4 TRP 62 HA -0.15 0.03 0.33 -0.75 4.62 4.07 1xsfA4 TRP 62 HB2 -0.61 0.08 0.04 -0.04 3.23 2.69 1xsfA4 TRP 62 HB3 -0.24 0.09 0.22 -0.04 3.23 3.25 1xsfA4 TRP 62 HD1 -0.15 0.08 -0.22 -0.04 7.22 6.89 1xsfA4 TRP 62 HE1 -0.07 0.39 -0.50 -0.04 10.20 9.98 1xsfA4 TRP 62 HE3 -0.87 0.01 -0.05 -0.04 7.59 6.65 1xsfA4 TRP 62 HZ2 0.02 0.17 -0.20 -0.04 7.44 7.39 1xsfA4 TRP 62 HZ3 0.08 -0.04 -0.00 -0.04 7.13 7.12 1xsfA4 TRP 62 HH2 -0.02 -0.06 -0.32 -0.04 7.19 6.75 1xsfA4 GLU 63 H 0.17 0.73 -0.15 -0.55 8.60 8.81 1xsfA4 GLU 63 HA 0.02 -0.17 0.46 -0.75 4.29 3.84 1xsfA4 GLU 63 HB2 0.12 -0.01 0.15 -0.04 2.09 2.30 1xsfA4 GLU 63 HB3 0.07 0.13 0.20 -0.04 1.99 2.35 1xsfA4 GLU 63 HG2 0.02 0.06 -0.21 -0.04 2.34 2.17 1xsfA4 GLU 63 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 1xsfA4 ALA 64 H 0.03 0.30 -0.34 -0.55 8.40 7.84 1xsfA4 ALA 64 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1xsfA4 ALA 64 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1xsfA4 ASN 65 H -0.02 0.48 -0.12 -0.55 8.53 8.32 1xsfA4 ASN 65 HA -0.04 0.12 0.66 -0.75 4.76 4.75 1xsfA4 ASN 65 HB2 -0.08 -0.03 0.07 -0.04 2.88 2.80 1xsfA4 ASN 65 HB3 -0.06 -0.00 0.21 -0.04 2.79 2.89 1xsfA4 ASN 65 HD21 0.14 0.43 0.04 -0.04 7.03 7.60 1xsfA4 ASN 65 HD22 0.09 -0.14 -0.03 -0.04 7.74 7.63 1xsfA4 GLY 66 H -0.13 0.09 -0.59 -0.55 8.43 7.25 1xsfA4 GLY 66 HA2 -0.10 0.05 0.29 -0.51 4.01 3.74 1xsfA4 GLY 66 HA3 -0.09 0.15 0.49 -0.51 4.01 4.05 1xsfA4 GLY 67 H -0.49 0.46 0.16 -0.55 8.43 8.02 1xsfA4 GLY 67 HA2 -0.39 0.14 0.46 -0.51 4.01 3.71 1xsfA4 GLY 67 HA3 -2.35 0.02 0.20 -0.51 4.01 1.37 1xsfA4 LEU 68 H -0.04 0.12 -0.18 -0.55 8.37 7.73 1xsfA4 LEU 68 HA 0.32 0.02 -0.56 -0.75 4.35 3.37 1xsfA4 LEU 68 HB2 0.03 0.04 -0.03 -0.04 1.64 1.64 1xsfA4 LEU 68 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1xsfA4 LEU 68 HG 0.18 -0.05 0.11 -0.04 1.64 1.84 1xsfA4 LEU 68 HD13 0.16 -0.00 0.04 -0.04 0.93 1.08 1xsfA4 LEU 68 HD23 0.05 0.02 0.03 -0.04 0.89 0.94 1xsfA4 ARG 69 H -0.10 0.15 -0.75 -0.55 8.46 7.20 1xsfA4 ARG 69 HA -0.10 0.07 0.35 -0.75 4.34 3.90 1xsfA4 ARG 69 HB2 -0.29 0.01 -0.03 -0.04 1.90 1.55 1xsfA4 ARG 69 HB3 -0.21 -0.03 -0.01 -0.04 1.80 1.50 1xsfA4 ARG 69 HG2 -0.46 0.37 0.02 -0.04 1.67 1.56 1xsfA4 ARG 69 HG3 -1.31 -0.01 -0.17 -0.04 1.67 0.14 1xsfA4 ARG 69 HD2 -0.35 -0.03 -0.01 -0.04 3.22 2.80 1xsfA4 ARG 69 HD3 -0.95 0.01 -0.02 -0.04 3.22 2.22 1xsfA4 TYR 70 H -0.01 0.40 -0.25 -0.55 8.29 7.88 1xsfA4 TYR 70 HA 0.03 0.10 0.62 -0.75 4.56 4.56 1xsfA4 TYR 70 HB2 0.15 0.14 0.15 -0.04 3.06 3.45 1xsfA4 TYR 70 HB3 0.09 -0.16 0.10 -0.04 2.98 2.97 1xsfA4 TYR 70 HD2 -0.17 0.02 0.14 -0.04 7.15 7.11 1xsfA4 TYR 70 HE2 -0.16 0.10 -0.05 -0.04 6.85 6.70 1xsfA4 ALA 71 H 0.32 0.36 -0.24 -0.55 8.40 8.30 1xsfA4 ALA 71 HA 0.12 0.16 0.39 -0.75 4.34 4.25 1xsfA4 ALA 71 HB3 0.16 0.04 -0.16 -0.04 1.41 1.41 1xsfA4 PRO 72 HA 0.21 -0.05 0.33 -0.51 4.44 4.41 1xsfA4 PRO 72 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.18 1xsfA4 PRO 72 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1xsfA4 PRO 72 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1xsfA4 PRO 72 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1xsfA4 PRO 72 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 1xsfA4 PRO 72 HD3 0.07 0.35 0.17 -0.04 3.65 4.19 1xsfA4 ARG 73 H -0.14 0.13 -0.98 -0.55 8.46 6.91 1xsfA4 ARG 73 HA -1.42 0.12 0.59 -0.75 4.34 2.87 1xsfA4 ARG 73 HB2 -1.18 -0.05 0.04 -0.04 1.90 0.66 1xsfA4 ARG 73 HB3 -0.62 0.15 -0.23 -0.04 1.80 1.05 1xsfA4 ARG 73 HG2 -0.18 0.06 -0.07 -0.04 1.67 1.44 1xsfA4 ARG 73 HG3 -0.21 -0.36 -0.14 -0.04 1.67 0.91 1xsfA4 ARG 73 HD2 0.10 -0.01 -0.09 -0.04 3.22 3.18 1xsfA4 ARG 73 HD3 -0.03 0.06 -0.09 -0.04 3.22 3.12 1xsfA4 ALA 74 H -1.61 0.19 0.07 -0.55 8.40 6.50 1xsfA4 ALA 74 HA -1.02 0.07 0.30 -0.75 4.34 2.93 1xsfA4 ALA 74 HB3 -0.60 -0.01 -0.00 -0.04 1.41 0.76 1xsfA4 ASP 75 H -0.22 -0.07 -0.43 -0.55 8.40 7.14 1xsfA4 ASP 75 HA 0.05 0.58 0.77 -0.75 4.63 5.28 1xsfA4 ASP 75 HB2 0.06 -0.04 -0.10 -0.04 2.71 2.58 1xsfA4 ASP 75 HB3 0.10 -0.12 -0.00 -0.04 2.70 2.63 1xsfA4 LEU 76 H -0.12 0.12 -0.30 -0.55 8.37 7.52 1xsfA4 LEU 76 HA 0.01 0.13 0.66 -0.75 4.35 4.39 1xsfA4 LEU 76 HB2 -0.03 -0.08 0.02 -0.04 1.64 1.51 1xsfA4 LEU 76 HB3 -0.03 0.02 0.06 -0.04 1.64 1.64 1xsfA4 LEU 76 HG 0.03 0.06 -0.09 -0.04 1.64 1.60 1xsfA4 LEU 76 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 1xsfA4 LEU 76 HD23 0.01 -0.03 0.01 -0.04 0.89 0.85 1xsfA4 ALA 77 H -0.03 0.18 -0.11 -0.55 8.40 7.90 1xsfA4 ALA 77 HA 0.13 0.12 0.52 -0.75 4.34 4.35 1xsfA4 ALA 77 HB3 0.33 -0.04 -0.04 -0.04 1.41 1.62 1xsfA4 THR 78 H 0.07 0.05 0.12 -0.55 8.28 7.98 1xsfA4 THR 78 HA -0.03 0.33 0.75 -0.75 4.39 4.68 1xsfA4 THR 78 HB -0.18 -0.10 0.19 -0.04 4.32 4.19 1xsfA4 THR 78 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 1xsfA4 ARG 79 H -0.56 0.24 0.14 -0.55 8.46 7.73 1xsfA4 ARG 79 HA -2.02 0.08 0.33 -0.75 4.34 1.98 1xsfA4 ARG 79 HB2 -0.50 -0.02 0.16 -0.04 1.90 1.49 1xsfA4 ARG 79 HB3 -0.69 0.05 0.01 -0.04 1.80 1.13 1xsfA4 ARG 79 HG2 -2.74 0.00 0.04 -0.04 1.67 -1.06 1xsfA4 ARG 79 HG3 -1.06 -0.00 0.12 -0.04 1.67 0.68 1xsfA4 ARG 79 HD2 -0.35 0.06 0.02 -0.04 3.22 2.90 1xsfA4 ARG 79 HD3 -0.33 0.02 0.03 -0.04 3.22 2.90 1xsfA4 GLU 80 H -0.22 0.13 -0.11 -0.55 8.60 7.86 1xsfA4 GLU 80 HA -0.10 0.07 0.30 -0.75 4.29 3.81 1xsfA4 GLU 80 HB2 -0.06 0.14 0.05 -0.04 2.09 2.17 1xsfA4 GLU 80 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 1xsfA4 GLU 80 HG2 -0.08 -0.20 0.02 -0.04 2.34 2.04 1xsfA4 GLU 80 HG3 -0.04 0.11 -0.12 -0.04 2.34 2.24 1xsfA4 GLU 81 H -0.07 0.07 -0.40 -0.55 8.60 7.65 1xsfA4 GLU 81 HA -0.53 0.15 0.55 -0.75 4.29 3.71 1xsfA4 GLU 81 HB2 0.13 0.02 0.14 -0.04 2.09 2.34 1xsfA4 GLU 81 HB3 0.14 0.05 -0.00 -0.04 1.99 2.14 1xsfA4 GLU 81 HG2 0.24 0.10 0.08 -0.04 2.34 2.71 1xsfA4 GLU 81 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 1xsfA4 GLN 82 H 0.24 0.65 -0.03 -0.55 8.47 8.78 1xsfA4 GLN 82 HA 0.64 0.01 0.46 -0.75 4.36 4.72 1xsfA4 GLN 82 HB2 0.92 0.11 0.12 -0.04 2.15 3.25 1xsfA4 GLN 82 HB3 0.50 -0.07 -0.03 -0.04 2.02 2.37 1xsfA4 GLN 82 HG2 0.40 -0.17 0.15 -0.04 2.40 2.73 1xsfA4 GLN 82 HG3 0.69 -0.07 0.07 -0.04 2.39 3.04 1xsfA4 GLN 82 HE21 0.69 -0.29 -0.17 -0.04 6.97 7.16 1xsfA4 GLN 82 HE22 0.46 0.46 -0.07 -0.04 7.69 8.49 1xsfA4 ILE 83 H 0.02 0.66 -0.21 -0.55 8.25 8.17 1xsfA4 ILE 83 HA -0.95 -0.02 0.36 -0.75 4.18 2.81 1xsfA4 ILE 83 HB -0.12 0.07 0.17 -0.04 1.89 1.97 1xsfA4 ILE 83 HG12 0.16 -0.09 -0.01 -0.04 1.49 1.51 1xsfA4 ILE 83 HG13 0.20 0.06 -0.01 -0.04 1.21 1.42 1xsfA4 ILE 83 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1xsfA4 ILE 83 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.76 1xsfA4 ALA 84 H -0.31 0.57 -0.15 -0.55 8.40 7.96 1xsfA4 ALA 84 HA -0.21 0.01 0.30 -0.75 4.34 3.69 1xsfA4 ALA 84 HB3 -0.45 0.04 0.14 -0.04 1.41 1.10 1xsfA4 VAL 85 H -0.47 0.56 -0.14 -0.55 8.24 7.64 1xsfA4 VAL 85 HA -0.25 0.15 0.37 -0.75 4.13 3.64 1xsfA4 VAL 85 HB -0.25 -0.00 0.12 -0.04 2.12 1.94 1xsfA4 VAL 85 HG13 -0.33 -0.04 -0.10 -0.04 0.97 0.46 1xsfA4 VAL 85 HG23 -1.38 0.09 -0.03 -0.04 0.95 -0.42 1xsfA4 ALA 86 H -0.26 0.67 -0.06 -0.55 8.40 8.20 1xsfA4 ALA 86 HA -0.24 -0.05 0.44 -0.75 4.34 3.74 1xsfA4 ALA 86 HB3 -1.52 0.00 0.07 -0.04 1.41 -0.08 1xsfA4 GLU 87 H -0.41 0.40 -0.60 -0.55 8.60 7.44 1xsfA4 GLU 87 HA -0.06 -0.06 0.36 -0.75 4.29 3.78 1xsfA4 GLU 87 HB2 -0.15 0.40 0.26 -0.04 2.09 2.56 1xsfA4 GLU 87 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.84 1xsfA4 GLU 87 HG2 -0.22 0.30 -0.14 -0.04 2.34 2.24 1xsfA4 GLU 87 HG3 -0.05 -0.03 -0.08 -0.04 2.34 2.15 1xsfA4 VAL 88 H -0.10 0.47 -0.12 -0.55 8.24 7.93 1xsfA4 VAL 88 HA -0.02 0.05 0.51 -0.75 4.13 3.92 1xsfA4 VAL 88 HB -0.03 0.07 0.18 -0.04 2.12 2.29 1xsfA4 VAL 88 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1xsfA4 VAL 88 HG23 -0.04 0.07 0.13 -0.04 0.95 1.06 1xsfA4 THR 89 H -0.00 0.37 -0.23 -0.55 8.28 7.87 1xsfA4 THR 89 HA 0.05 0.05 0.31 -0.75 4.39 4.03 1xsfA4 THR 89 HB 0.57 0.04 0.10 -0.04 4.32 4.99 1xsfA4 THR 89 HG23 -0.11 -0.03 -0.02 -0.04 1.22 1.03 1xsfA4 ARG 90 H 0.10 0.96 -0.04 -0.55 8.46 8.92 1xsfA4 ARG 90 HA 0.33 -0.15 0.41 -0.75 4.34 4.18 1xsfA4 ARG 90 HB2 -1.29 -0.12 0.07 -0.04 1.90 0.52 1xsfA4 ARG 90 HB3 -0.36 0.05 0.08 -0.04 1.80 1.53 1xsfA4 ARG 90 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 1xsfA4 ARG 90 HG3 -0.18 0.15 -0.02 -0.04 1.67 1.58 1xsfA4 ARG 90 HD2 -0.62 0.01 -0.13 -0.04 3.22 2.44 1xsfA4 ARG 90 HD3 -1.81 -0.06 -0.06 -0.04 3.22 1.24 1xsfA4 LEU 91 H -0.03 0.45 -0.35 -0.55 8.37 7.89 1xsfA4 LEU 91 HA -0.04 0.03 0.34 -0.75 4.35 3.92 1xsfA4 LEU 91 HB2 0.00 -0.04 0.11 -0.04 1.64 1.66 1xsfA4 LEU 91 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 1xsfA4 LEU 91 HG -0.01 0.34 0.24 -0.04 1.64 2.17 1xsfA4 LEU 91 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.71 1xsfA4 LEU 91 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1xsfA4 ARG 92 H 0.01 0.26 -0.40 -0.55 8.46 7.78 1xsfA4 ARG 92 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1xsfA4 ARG 92 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 1xsfA4 ARG 92 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 1xsfA4 ARG 92 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1xsfA4 ARG 92 HG3 0.01 0.23 0.15 -0.04 1.67 2.02 1xsfA4 ARG 92 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 1xsfA4 ARG 92 HD3 0.01 0.02 -0.13 -0.04 3.22 3.07 1xsfA4 GLN 93 H 0.04 0.26 -0.05 -0.55 8.47 8.17 1xsfA4 GLN 93 HA 0.03 0.13 0.29 -0.75 4.36 4.06 1xsfA4 GLN 93 HB2 0.15 0.09 0.18 -0.04 2.15 2.52 1xsfA4 GLN 93 HB3 0.07 -0.31 0.02 -0.04 2.02 1.76 1xsfA4 GLN 93 HG2 -0.04 0.00 0.00 -0.04 2.40 2.33 1xsfA4 GLN 93 HG3 -0.01 0.10 0.05 -0.04 2.39 2.49 1xsfA4 GLN 93 HE21 -0.32 -0.03 -0.03 -0.04 6.97 6.55 1xsfA4 GLN 93 HE22 -0.14 0.03 -0.01 -0.04 7.69 7.54 1xsfA4 GLY 94 H 0.02 0.85 0.12 -0.55 8.43 8.87 1xsfA4 GLY 94 HA2 0.12 0.10 0.32 -0.51 4.01 4.03 1xsfA4 GLY 94 HA3 0.14 0.13 0.48 -0.51 4.01 4.25 1xsfA4 TRP 95 H 0.02 0.14 0.03 -0.55 7.97 7.61 1xsfA4 TRP 95 HA 0.51 -0.04 0.28 -0.75 4.62 4.61 1xsfA4 TRP 95 HB2 0.00 0.23 0.17 -0.04 3.23 3.59 1xsfA4 TRP 95 HB3 -0.05 -0.02 0.16 -0.04 3.23 3.29 1xsfA4 TRP 95 HD1 -0.04 0.14 -0.43 -0.04 7.22 6.85 1xsfA4 TRP 95 HE1 -0.12 0.71 -0.03 -0.04 10.20 10.72 1xsfA4 TRP 95 HE3 -0.89 -0.02 -0.04 -0.04 7.59 6.60 1xsfA4 TRP 95 HZ2 -0.33 0.04 -0.03 -0.04 7.44 7.08 1xsfA4 TRP 95 HZ3 -2.45 -0.05 -0.23 -0.04 7.13 4.36 1xsfA4 TRP 95 HH2 -1.45 -0.01 -0.04 -0.04 7.19 5.66 1xsfA4 GLY 96 H 0.24 0.17 -1.08 -0.55 8.43 7.22 1xsfA4 GLY 96 HA2 0.15 0.10 0.27 -0.51 4.01 4.02 1xsfA4 GLY 96 HA3 0.11 0.14 0.22 -0.51 4.01 3.96 1xsfA4 ALA 97 H 0.06 0.02 -0.24 -0.55 8.40 7.69 1xsfA4 ALA 97 HA -0.10 0.10 0.36 -0.75 4.34 3.95 1xsfA4 ALA 97 HB3 -0.44 -0.01 0.00 -0.04 1.41 0.92 1xsfA4 TRP 98 H 0.35 0.03 -0.69 -0.55 7.97 7.11 1xsfA4 TRP 98 HA 0.08 0.15 0.79 -0.75 4.62 4.88 1xsfA4 TRP 98 HB2 0.20 0.04 0.14 -0.04 3.23 3.57 1xsfA4 TRP 98 HB3 0.15 -0.07 -0.00 -0.04 3.23 3.26 1xsfA4 TRP 98 HD1 0.15 0.04 -0.03 -0.04 7.22 7.33 1xsfA4 TRP 98 HE1 0.00 0.07 -0.07 -0.04 10.20 10.16 1xsfA4 TRP 98 HE3 0.03 -0.13 -0.07 -0.04 7.59 7.38 1xsfA4 TRP 98 HZ2 -0.78 -0.03 -0.04 -0.04 7.44 6.54 1xsfA4 TRP 98 HZ3 -0.11 -0.07 -0.21 -0.04 7.13 6.70 1xsfA4 TRP 98 HH2 -0.23 -0.02 -0.01 -0.04 7.19 6.89 1xsfA4 PRO 99 HA 0.09 0.22 0.22 -0.51 4.44 4.46 1xsfA4 PRO 99 HB2 0.07 -0.15 0.22 -0.04 2.28 2.38 1xsfA4 PRO 99 HB3 0.05 0.08 0.18 -0.04 2.02 2.30 1xsfA4 PRO 99 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 1xsfA4 PRO 99 HG3 0.04 0.15 0.08 -0.04 2.03 2.25 1xsfA4 PRO 99 HD2 0.17 0.00 0.16 -0.04 3.68 3.96 1xsfA4 PRO 99 HD3 0.04 0.49 0.42 -0.04 3.65 4.56 1xsfA4 VAL 100 H 0.05 0.21 0.15 -0.55 8.24 8.11 1xsfA4 VAL 100 HA 0.03 0.09 0.35 -0.75 4.13 3.84 1xsfA4 VAL 100 HB 0.03 0.03 0.16 -0.04 2.12 2.29 1xsfA4 VAL 100 HG13 0.03 0.01 -0.12 -0.04 0.97 0.86 1xsfA4 VAL 100 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1xsfA4 CYS 101 H 0.08 0.05 -0.52 -0.55 8.50 7.56 1xsfA4 CYS 101 HA 0.03 0.11 0.31 -0.75 4.58 4.28 1xsfA4 CYS 101 HB2 0.18 0.01 -0.09 -0.04 2.97 3.04 1xsfA4 CYS 101 HB3 0.09 0.04 0.07 -0.04 2.97 3.13 1xsfA4 ALA 102 H 0.12 0.56 -0.42 -0.55 8.40 8.11 1xsfA4 ALA 102 HA -0.12 0.04 0.38 -0.75 4.34 3.88 1xsfA4 ALA 102 HB3 0.17 0.02 0.10 -0.04 1.41 1.66 1xsfA4 ALA 103 H -0.01 0.30 -0.14 -0.55 8.40 8.00 1xsfA4 ALA 103 HA -0.13 -0.04 0.50 -0.75 4.34 3.91 1xsfA4 ALA 103 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1xsfA4 ARG 104 H -0.04 0.71 -0.10 -0.55 8.46 8.47 1xsfA4 ARG 104 HA -0.06 0.02 0.39 -0.75 4.34 3.95 1xsfA4 ARG 104 HB2 -0.02 0.07 0.06 -0.04 1.90 1.96 1xsfA4 ARG 104 HB3 -0.03 -0.01 -0.04 -0.04 1.80 1.68 1xsfA4 ARG 104 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1xsfA4 ARG 104 HG3 -0.01 0.08 0.01 -0.04 1.67 1.70 1xsfA4 ARG 104 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.07 1xsfA4 ARG 104 HD3 0.01 -0.10 -0.25 -0.04 3.22 2.84 1xsfA4 ALA 105 H -0.13 0.19 -0.63 -0.55 8.40 7.28 1xsfA4 ALA 105 HA -0.12 0.04 0.49 -0.75 4.34 4.00 1xsfA4 ALA 105 HB3 -0.23 -0.04 0.09 -0.04 1.41 1.19 1xsfA4 GLY 106 H -0.25 0.21 -0.34 -0.55 8.43 7.50 1xsfA4 GLY 106 HA2 -0.24 0.04 0.31 -0.51 4.01 3.61 1xsfA4 GLY 106 HA3 -0.28 0.10 0.82 -0.51 4.01 4.14 1xsfA4 ALA 107 H -0.36 0.09 0.14 -0.55 8.40 7.72 1xsfA4 ALA 107 HA -1.48 -0.02 0.26 -0.75 4.34 2.34 1xsfA4 ALA 107 HB3 -0.27 -0.01 -0.08 -0.04 1.41 1.01 1xsfA4 ARG 108 H -1.24 0.10 0.00 -0.55 8.46 6.76 1xsfA4 ARG 108 HA -0.11 0.16 0.47 -0.75 4.34 4.11 1xsfA4 ARG 108 HB2 -0.02 -0.05 0.01 -0.04 1.90 1.80 1xsfA4 ARG 108 HB3 -0.18 0.14 -0.12 -0.04 1.80 1.60 1xsfA4 ARG 108 HG2 -0.67 0.45 -0.21 -0.04 1.67 1.21 1xsfA4 ARG 108 HG3 -0.30 -0.11 -0.03 -0.04 1.67 1.19 1xsfA4 ARG 108 HD2 -0.24 -0.07 -0.02 -0.04 3.22 2.86 1xsfA4 ARG 108 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.05