============================================================================= 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 11.231 -22.660 16.402 -99.200 -91.000 TRP 31 1.040 10.295 2.283 -1.034 -99.200 -91.000 TRP6 31 1.020 9.596 2.602 1.181 -99.200 -91.000 TRP 43 1.040 5.463 -6.350 -3.662 -99.200 -91.000 TRP6 43 1.020 6.242 -4.126 -3.511 -99.200 -91.000 TYR 51 0.840 -1.184 -1.240 9.553 -99.200 -91.000 TYR 52 0.840 -5.772 -2.262 2.546 -99.200 -91.000 PHE 57 1.000 2.316 2.376 2.697 -99.200 -91.000 TRP 62 1.040 -2.682 3.453 -0.917 -99.200 -91.000 TRP6 62 1.020 -0.840 2.322 -1.872 -99.200 -91.000 TYR 70 0.840 0.817 6.550 -6.726 -99.200 -91.000 TRP 95 1.040 14.252 5.190 4.486 -99.200 -91.000 TRP6 95 1.020 13.516 3.869 2.681 -99.200 -91.000 TRP 98 1.040 7.749 1.288 5.899 -99.200 -91.000 TRP6 98 1.020 7.737 3.557 5.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA3 ASN 1 HA 0.00 -0.14 0.19 -0.75 4.76 4.07 1xsfA3 ASN 1 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1xsfA3 ASN 1 HB3 -0.00 0.09 -0.17 -0.04 2.79 2.67 1xsfA3 ASN 1 HD21 -0.00 0.10 0.01 -0.04 7.03 7.10 1xsfA3 ASN 1 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1xsfA3 VAL 2 H 0.00 0.06 0.06 -0.55 8.24 7.82 1xsfA3 VAL 2 HA 0.00 0.15 0.58 -0.75 4.13 4.11 1xsfA3 VAL 2 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 1xsfA3 VAL 2 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 1xsfA3 VAL 2 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1xsfA3 VAL 3 H 0.00 0.01 -0.03 -0.55 8.24 7.67 1xsfA3 VAL 3 HA 0.01 0.10 0.68 -0.75 4.13 4.16 1xsfA3 VAL 3 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 1xsfA3 VAL 3 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1xsfA3 VAL 3 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 1xsfA3 VAL 4 H 0.00 0.21 0.12 -0.55 8.24 8.03 1xsfA3 VAL 4 HA -0.01 0.09 0.40 -0.75 4.13 3.86 1xsfA3 VAL 4 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 1xsfA3 VAL 4 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1xsfA3 VAL 4 HG23 -0.00 0.07 0.02 -0.04 0.95 0.99 1xsfA3 THR 5 H -0.03 0.14 0.11 -0.55 8.28 7.96 1xsfA3 THR 5 HA -0.07 0.20 0.85 -0.75 4.39 4.62 1xsfA3 THR 5 HB -0.06 0.03 0.04 -0.04 4.32 4.29 1xsfA3 THR 5 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1xsfA3 PRO 6 HA -0.11 0.13 0.59 -0.51 4.44 4.55 1xsfA3 PRO 6 HB2 -0.21 0.03 -0.14 -0.04 2.28 1.92 1xsfA3 PRO 6 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 1xsfA3 PRO 6 HG2 -0.07 0.02 0.00 -0.04 2.03 1.93 1xsfA3 PRO 6 HG3 -0.05 0.07 -0.04 -0.04 2.03 1.96 1xsfA3 PRO 6 HD2 -0.52 0.02 0.19 -0.04 3.68 3.33 1xsfA3 PRO 6 HD3 -0.10 0.48 0.33 -0.04 3.65 4.33 1xsfA3 ALA 7 H -0.09 0.16 0.07 -0.55 8.40 8.00 1xsfA3 ALA 7 HA -0.08 0.09 0.65 -0.75 4.34 4.25 1xsfA3 ALA 7 HB3 -0.02 0.07 0.14 -0.04 1.41 1.56 1xsfA3 HIS 8 H -0.20 0.50 0.12 -0.55 8.41 8.29 1xsfA3 HIS 8 HA 0.00 0.12 0.64 -0.75 4.63 4.64 1xsfA3 HIS 8 HB2 0.00 0.00 0.05 -0.04 3.26 3.28 1xsfA3 HIS 8 HB3 0.00 -0.02 0.08 -0.04 3.20 3.22 1xsfA3 HIS 8 HD2 0.00 0.02 -0.14 -0.04 6.97 6.80 1xsfA3 HIS 8 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1xsfA3 GLU 9 H 0.03 0.07 -0.09 -0.55 8.60 8.07 1xsfA3 GLU 9 HA 0.04 0.20 0.87 -0.75 4.29 4.65 1xsfA3 GLU 9 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1xsfA3 GLU 9 HB3 0.04 0.03 -0.04 -0.04 1.99 1.97 1xsfA3 GLU 9 HG2 0.01 -0.01 0.11 -0.04 2.34 2.40 1xsfA3 GLU 9 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1xsfA3 ALA 10 H 0.02 0.20 -0.08 -0.55 8.40 8.00 1xsfA3 ALA 10 HA 0.01 0.10 0.64 -0.75 4.34 4.35 1xsfA3 ALA 10 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1xsfA3 VAL 11 H 0.01 0.11 -0.04 -0.55 8.24 7.77 1xsfA3 VAL 11 HA 0.01 0.14 0.51 -0.75 4.13 4.04 1xsfA3 VAL 11 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 1xsfA3 VAL 11 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1xsfA3 VAL 11 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 1xsfA3 VAL 12 H 0.02 0.00 -0.01 -0.55 8.24 7.70 1xsfA3 VAL 12 HA 0.02 0.02 0.32 -0.75 4.13 3.74 1xsfA3 VAL 12 HB 0.02 0.02 -0.18 -0.04 2.12 1.94 1xsfA3 VAL 12 HG13 0.03 0.06 -0.05 -0.04 0.97 0.97 1xsfA3 VAL 12 HG23 0.02 -0.02 0.02 -0.04 0.95 0.92 1xsfA3 ARG 13 H 0.03 0.00 -0.05 -0.55 8.46 7.88 1xsfA3 ARG 13 HA 0.03 0.09 0.61 -0.75 4.34 4.30 1xsfA3 ARG 13 HB2 0.03 0.08 0.06 -0.04 1.90 2.02 1xsfA3 ARG 13 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1xsfA3 ARG 13 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1xsfA3 ARG 13 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 1xsfA3 ARG 13 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1xsfA3 ARG 13 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1xsfA3 VAL 14 H 0.03 0.16 0.29 -0.55 8.24 8.17 1xsfA3 VAL 14 HA 0.05 0.11 0.55 -0.75 4.13 4.09 1xsfA3 VAL 14 HB 0.03 0.12 0.13 -0.04 2.12 2.36 1xsfA3 VAL 14 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 1xsfA3 VAL 14 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 1xsfA3 GLY 15 H 0.05 0.07 0.13 -0.55 8.43 8.13 1xsfA3 GLY 15 HA2 0.04 0.21 0.61 -0.51 4.01 4.37 1xsfA3 GLY 15 HA3 0.05 -0.03 0.36 -0.51 4.01 3.88 1xsfA3 THR 16 H 0.03 0.09 0.10 -0.55 8.28 7.95 1xsfA3 THR 16 HA 0.02 0.02 0.36 -0.75 4.39 4.04 1xsfA3 THR 16 HB 0.02 0.30 -0.22 -0.04 4.32 4.38 1xsfA3 THR 16 HG23 0.01 0.00 -0.01 -0.04 1.22 1.19 1xsfA3 LYS 17 H 0.02 0.36 -1.08 -0.55 8.42 7.16 1xsfA3 LYS 17 HA 0.01 0.26 0.94 -0.75 4.32 4.78 1xsfA3 LYS 17 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 1xsfA3 LYS 17 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 1xsfA3 LYS 17 HG2 0.01 -0.03 0.05 -0.04 1.46 1.46 1xsfA3 LYS 17 HG3 0.02 0.40 0.15 -0.04 1.46 1.99 1xsfA3 LYS 17 HD2 0.02 -0.12 0.15 -0.04 1.69 1.69 1xsfA3 LYS 17 HD3 0.02 -0.03 0.07 -0.04 1.68 1.69 1xsfA3 LYS 17 HE2 0.03 -0.01 0.11 -0.04 2.99 3.07 1xsfA3 LYS 17 HE3 0.03 -0.11 0.04 -0.04 2.99 2.91 1xsfA3 PRO 18 HA -0.00 -0.12 0.45 -0.51 4.44 4.25 1xsfA3 PRO 18 HB2 -0.00 0.10 0.07 -0.04 2.28 2.40 1xsfA3 PRO 18 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 1xsfA3 PRO 18 HG2 0.00 0.08 0.00 -0.04 2.03 2.08 1xsfA3 PRO 18 HG3 0.01 -0.06 -0.07 -0.04 2.03 1.87 1xsfA3 PRO 18 HD2 0.00 0.15 0.09 -0.04 3.68 3.89 1xsfA3 PRO 18 HD3 0.01 0.22 -0.78 -0.04 3.65 3.05 1xsfA3 GLY 19 H -0.01 -0.01 0.27 -0.55 8.43 8.13 1xsfA3 GLY 19 HA2 -0.00 0.27 0.85 -0.51 4.01 4.62 1xsfA3 GLY 19 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1xsfA3 THR 20 H -0.01 0.01 0.17 -0.55 8.28 7.90 1xsfA3 THR 20 HA -0.01 0.17 0.48 -0.75 4.39 4.28 1xsfA3 THR 20 HB -0.05 -0.12 0.07 -0.04 4.32 4.18 1xsfA3 THR 20 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1xsfA3 GLU 21 H -0.03 -0.11 -0.14 -0.55 8.60 7.77 1xsfA3 GLU 21 HA -0.05 -0.07 0.26 -0.75 4.29 3.68 1xsfA3 GLU 21 HB2 -0.02 0.22 -0.28 -0.04 2.09 1.97 1xsfA3 GLU 21 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 1xsfA3 GLU 21 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.14 1xsfA3 GLU 21 HG3 -0.02 -0.02 -0.43 -0.04 2.34 1.83 1xsfA3 VAL 22 H -0.10 0.02 0.01 -0.55 8.24 7.61 1xsfA3 VAL 22 HA -0.07 0.28 0.63 -0.75 4.13 4.22 1xsfA3 VAL 22 HB -0.24 -0.04 0.11 -0.04 2.12 1.91 1xsfA3 VAL 22 HG13 -0.13 -0.01 -0.02 -0.04 0.97 0.77 1xsfA3 VAL 22 HG23 -0.15 -0.03 -0.03 -0.04 0.95 0.70 1xsfA3 PRO 23 HA -0.02 0.11 0.34 -0.51 4.44 4.35 1xsfA3 PRO 23 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 1xsfA3 PRO 23 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 1xsfA3 PRO 23 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1xsfA3 PRO 23 HG3 -0.02 0.11 0.10 -0.04 2.03 2.19 1xsfA3 PRO 23 HD2 -0.03 -0.04 0.21 -0.04 3.68 3.78 1xsfA3 PRO 23 HD3 -0.03 0.38 0.35 -0.04 3.65 4.31 1xsfA3 PRO 24 HA 0.00 -0.03 0.46 -0.51 4.44 4.36 1xsfA3 PRO 24 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 1xsfA3 PRO 24 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 1xsfA3 PRO 24 HG2 0.00 0.05 0.05 -0.04 2.03 2.08 1xsfA3 PRO 24 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1xsfA3 PRO 24 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1xsfA3 PRO 24 HD3 -0.02 0.18 0.20 -0.04 3.65 3.98 1xsfA3 VAL 25 H 0.07 0.06 0.16 -0.55 8.24 7.98 1xsfA3 VAL 25 HA 0.05 0.30 0.85 -0.75 4.13 4.58 1xsfA3 VAL 25 HB 0.15 -0.12 0.07 -0.04 2.12 2.17 1xsfA3 VAL 25 HG13 0.09 -0.01 0.06 -0.04 0.97 1.07 1xsfA3 VAL 25 HG23 0.04 0.06 -0.03 -0.04 0.95 0.98 1xsfA3 ILE 26 H 0.07 0.24 0.13 -0.55 8.25 8.14 1xsfA3 ILE 26 HA 0.04 0.15 0.26 -0.75 4.18 3.87 1xsfA3 ILE 26 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 1xsfA3 ILE 26 HG12 0.04 -0.04 0.12 -0.04 1.49 1.56 1xsfA3 ILE 26 HG13 0.03 0.06 0.05 -0.04 1.21 1.31 1xsfA3 ILE 26 HG23 0.03 0.03 -0.04 -0.04 0.93 0.90 1xsfA3 ILE 26 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 1xsfA3 ASP 27 H 0.14 0.08 -0.23 -0.55 8.40 7.85 1xsfA3 ASP 27 HA 0.02 0.30 0.83 -0.75 4.63 5.03 1xsfA3 ASP 27 HB2 0.29 0.00 0.02 -0.04 2.71 2.98 1xsfA3 ASP 27 HB3 0.18 0.02 0.13 -0.04 2.70 2.99 1xsfA3 GLY 28 H 0.18 0.31 -0.63 -0.55 8.43 7.74 1xsfA3 GLY 28 HA2 0.57 0.06 0.43 -0.51 4.01 4.56 1xsfA3 GLY 28 HA3 0.24 -0.02 0.32 -0.51 4.01 4.04 1xsfA3 SER 29 H 0.08 0.19 -0.69 -0.55 8.46 7.49 1xsfA3 SER 29 HA 0.08 0.10 0.61 -0.75 4.49 4.53 1xsfA3 SER 29 HB2 -0.04 0.09 0.06 -0.04 3.95 4.01 1xsfA3 SER 29 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1xsfA3 ILE 30 H -0.11 0.18 -0.16 -0.55 8.25 7.61 1xsfA3 ILE 30 HA -0.27 0.30 0.46 -0.75 4.18 3.92 1xsfA3 ILE 30 HB -0.81 -0.05 -0.05 -0.04 1.89 0.95 1xsfA3 ILE 30 HG12 -0.24 -0.09 0.23 -0.04 1.49 1.35 1xsfA3 ILE 30 HG13 -0.59 0.02 0.04 -0.04 1.21 0.64 1xsfA3 ILE 30 HG23 -1.10 0.05 -0.40 -0.04 0.93 -0.56 1xsfA3 ILE 30 HD13 -0.30 0.04 0.03 -0.04 0.88 0.62 1xsfA3 TRP 31 H 0.00 0.32 -0.22 -0.55 7.97 7.53 1xsfA3 TRP 31 HA -0.04 0.07 0.29 -0.75 4.62 4.19 1xsfA3 TRP 31 HB2 0.18 -0.03 0.10 -0.04 3.23 3.43 1xsfA3 TRP 31 HB3 0.18 -0.03 -0.05 -0.04 3.23 3.28 1xsfA3 TRP 31 HD1 0.07 -0.17 -0.44 -0.04 7.22 6.64 1xsfA3 TRP 31 HE1 -0.12 0.00 -0.12 -0.04 10.20 9.93 1xsfA3 TRP 31 HE3 -0.39 -0.05 -0.04 -0.04 7.59 7.07 1xsfA3 TRP 31 HZ2 -1.06 0.04 -0.19 -0.04 7.44 6.19 1xsfA3 TRP 31 HZ3 -2.66 0.00 -0.06 -0.04 7.13 4.37 1xsfA3 TRP 31 HH2 -2.82 -0.04 -0.04 -0.04 7.19 4.25 1xsfA3 ASP 32 H 0.31 0.34 -0.49 -0.55 8.40 8.01 1xsfA3 ASP 32 HA 0.63 -0.03 0.47 -0.75 4.63 4.95 1xsfA3 ASP 32 HB2 0.39 -0.01 0.13 -0.04 2.71 3.18 1xsfA3 ASP 32 HB3 0.21 0.12 0.18 -0.04 2.70 3.17 1xsfA3 ALA 33 H 0.07 0.47 -0.34 -0.55 8.40 8.06 1xsfA3 ALA 33 HA 0.04 0.06 0.41 -0.75 4.34 4.09 1xsfA3 ALA 33 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 1xsfA3 ILE 34 H 0.01 0.48 -0.32 -0.55 8.25 7.86 1xsfA3 ILE 34 HA 0.02 0.06 0.45 -0.75 4.18 3.96 1xsfA3 ILE 34 HB 0.09 0.07 0.09 -0.04 1.89 2.10 1xsfA3 ILE 34 HG12 -0.01 -0.15 -0.49 -0.04 1.49 0.80 1xsfA3 ILE 34 HG13 -0.14 0.41 -0.05 -0.04 1.21 1.38 1xsfA3 ILE 34 HG23 0.12 -0.03 -0.17 -0.04 0.93 0.81 1xsfA3 ILE 34 HD13 -0.32 -0.04 -0.13 -0.04 0.88 0.35 1xsfA3 ALA 35 H -0.04 0.61 -0.19 -0.55 8.40 8.22 1xsfA3 ALA 35 HA -0.26 0.33 0.44 -0.75 4.34 4.10 1xsfA3 ALA 35 HB3 -0.86 -0.02 -0.01 -0.04 1.41 0.48 1xsfA3 GLY 36 H 0.01 0.58 -0.44 -0.55 8.43 8.04 1xsfA3 GLY 36 HA2 0.03 -0.03 0.16 -0.51 4.01 3.65 1xsfA3 GLY 36 HA3 0.05 0.13 0.19 -0.51 4.01 3.87 1xsfA3 CYS 37 H -0.00 0.18 -0.91 -0.55 8.50 7.22 1xsfA3 CYS 37 HA 0.01 0.17 0.70 -0.75 4.58 4.72 1xsfA3 CYS 37 HB2 0.01 0.10 0.04 -0.04 2.97 3.08 1xsfA3 CYS 37 HB3 0.03 0.03 0.28 -0.04 2.97 3.27 1xsfA3 GLU 38 H 0.03 0.66 0.18 -0.55 8.60 8.92 1xsfA3 GLU 38 HA 0.04 0.14 0.41 -0.75 4.29 4.12 1xsfA3 GLU 38 HB2 0.11 -0.06 0.07 -0.04 2.09 2.17 1xsfA3 GLU 38 HB3 0.09 0.04 -0.04 -0.04 1.99 2.04 1xsfA3 GLU 38 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 1xsfA3 GLU 38 HG3 0.08 -0.01 -0.03 -0.04 2.34 2.34 1xsfA3 ALA 39 H -0.02 0.23 0.04 -0.55 8.40 8.10 1xsfA3 ALA 39 HA -0.01 0.17 0.73 -0.75 4.34 4.47 1xsfA3 ALA 39 HB3 -0.10 0.05 0.17 -0.04 1.41 1.49 1xsfA3 GLY 40 H -0.01 0.11 -0.61 -0.55 8.43 7.37 1xsfA3 GLY 40 HA2 0.01 0.21 0.14 -0.51 4.01 3.87 1xsfA3 GLY 40 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 1xsfA3 GLY 41 H -0.03 0.22 -0.37 -0.55 8.43 7.71 1xsfA3 GLY 41 HA2 0.04 -0.08 -0.08 -0.51 4.01 3.38 1xsfA3 GLY 41 HA3 0.09 0.20 0.70 -0.51 4.01 4.49 1xsfA3 ASN 42 H -0.08 0.12 -0.14 -0.55 8.53 7.89 1xsfA3 ASN 42 HA 0.18 0.18 0.81 -0.75 4.76 5.17 1xsfA3 ASN 42 HB2 0.04 0.21 -0.27 -0.04 2.88 2.82 1xsfA3 ASN 42 HB3 0.02 -0.07 0.18 -0.04 2.79 2.88 1xsfA3 ASN 42 HD21 0.04 0.03 -0.07 -0.04 7.03 6.99 1xsfA3 ASN 42 HD22 0.03 0.06 -0.04 -0.04 7.74 7.74 1xsfA3 TRP 43 H 0.54 0.31 0.04 -0.55 7.97 8.31 1xsfA3 TRP 43 HA 0.06 0.00 0.37 -0.75 4.62 4.30 1xsfA3 TRP 43 HB2 0.04 0.06 0.02 -0.04 3.23 3.31 1xsfA3 TRP 43 HB3 0.05 0.16 -0.01 -0.04 3.23 3.39 1xsfA3 TRP 43 HD1 0.05 0.05 -0.11 -0.04 7.22 7.17 1xsfA3 TRP 43 HE1 0.07 0.10 -0.08 -0.04 10.20 10.24 1xsfA3 TRP 43 HE3 0.10 0.14 -0.16 -0.04 7.59 7.63 1xsfA3 TRP 43 HZ2 0.11 0.03 -0.06 -0.04 7.44 7.48 1xsfA3 TRP 43 HZ3 0.08 0.02 -0.02 -0.04 7.13 7.18 1xsfA3 TRP 43 HH2 0.16 -0.00 -0.21 -0.04 7.19 7.09 1xsfA3 ALA 44 H 0.19 0.01 -0.42 -0.55 8.40 7.63 1xsfA3 ALA 44 HA 0.09 0.27 0.83 -0.75 4.34 4.78 1xsfA3 ALA 44 HB3 0.08 0.02 0.06 -0.04 1.41 1.54 1xsfA3 ILE 45 H 0.06 0.16 -0.33 -0.55 8.25 7.58 1xsfA3 ILE 45 HA 0.01 0.15 0.50 -0.75 4.18 4.10 1xsfA3 ILE 45 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1xsfA3 ILE 45 HG12 -0.02 -0.10 -0.12 -0.04 1.49 1.21 1xsfA3 ILE 45 HG13 0.00 0.04 0.01 -0.04 1.21 1.21 1xsfA3 ILE 45 HG23 -0.01 -0.04 -0.03 -0.04 0.93 0.80 1xsfA3 ILE 45 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 1xsfA3 ASN 46 H -0.02 0.27 0.04 -0.55 8.53 8.27 1xsfA3 ASN 46 HA -0.14 0.08 0.80 -0.75 4.76 4.75 1xsfA3 ASN 46 HB2 -0.04 0.08 0.15 -0.04 2.88 3.02 1xsfA3 ASN 46 HB3 -0.12 -0.02 0.07 -0.04 2.79 2.68 1xsfA3 ASN 46 HD21 -0.13 0.05 0.26 -0.04 7.03 7.17 1xsfA3 ASN 46 HD22 0.19 -0.13 -0.05 -0.04 7.74 7.70 1xsfA3 THR 47 H -0.11 0.21 -0.03 -0.55 8.28 7.81 1xsfA3 THR 47 HA -0.06 0.17 0.50 -0.75 4.39 4.24 1xsfA3 THR 47 HB -0.09 0.06 -0.00 -0.04 4.32 4.25 1xsfA3 THR 47 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.16 1xsfA3 GLY 48 H -0.19 0.02 -0.15 -0.55 8.43 7.55 1xsfA3 GLY 48 HA2 -0.18 -0.00 0.22 -0.51 4.01 3.54 1xsfA3 GLY 48 HA3 -0.11 0.28 0.62 -0.51 4.01 4.28 1xsfA3 ASN 49 H -0.22 0.02 -0.02 -0.55 8.53 7.77 1xsfA3 ASN 49 HA -0.20 0.28 0.56 -0.75 4.76 4.65 1xsfA3 ASN 49 HB2 -0.41 0.07 0.13 -0.04 2.88 2.63 1xsfA3 ASN 49 HB3 -0.21 0.08 -0.05 -0.04 2.79 2.57 1xsfA3 ASN 49 HD21 -0.43 0.07 -0.01 -0.04 7.03 6.61 1xsfA3 ASN 49 HD22 -0.17 0.06 -0.09 -0.04 7.74 7.51 1xsfA3 GLY 50 H -0.23 0.08 -0.48 -0.55 8.43 7.25 1xsfA3 GLY 50 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 1xsfA3 GLY 50 HA3 0.03 0.20 0.65 -0.51 4.01 4.38 1xsfA3 TYR 51 H -0.17 0.01 -0.57 -0.55 8.29 7.01 1xsfA3 TYR 51 HA 0.04 0.10 0.63 -0.75 4.56 4.58 1xsfA3 TYR 51 HB2 -0.03 0.02 -0.27 -0.04 3.06 2.74 1xsfA3 TYR 51 HB3 0.05 0.00 -0.76 -0.04 2.98 2.24 1xsfA3 TYR 51 HD2 0.02 0.03 -0.59 -0.04 7.15 6.57 1xsfA3 TYR 51 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 1xsfA3 TYR 52 H 0.15 0.48 0.09 -0.55 8.29 8.47 1xsfA3 TYR 52 HA -0.07 0.21 0.88 -0.75 4.56 4.83 1xsfA3 TYR 52 HB2 -0.43 -0.02 0.12 -0.04 3.06 2.69 1xsfA3 TYR 52 HB3 -0.25 -0.09 0.14 -0.04 2.98 2.73 1xsfA3 TYR 52 HD2 -0.17 0.03 -0.04 -0.04 7.15 6.93 1xsfA3 TYR 52 HE2 -0.08 0.06 -0.02 -0.04 6.85 6.77 1xsfA3 GLY 53 H 0.05 0.11 0.12 -0.55 8.43 8.16 1xsfA3 GLY 53 HA2 -0.00 0.04 0.23 -0.51 4.01 3.76 1xsfA3 GLY 53 HA3 0.04 -0.04 0.09 -0.51 4.01 3.59 1xsfA3 GLY 54 H -0.13 0.50 0.19 -0.55 8.43 8.45 1xsfA3 GLY 54 HA2 -1.12 -0.05 0.23 -0.51 4.01 2.56 1xsfA3 GLY 54 HA3 -0.29 0.15 0.62 -0.51 4.01 3.97 1xsfA3 VAL 55 H -0.00 0.28 0.19 -0.55 8.24 8.15 1xsfA3 VAL 55 HA 0.00 0.12 0.37 -0.75 4.13 3.87 1xsfA3 VAL 55 HB 0.60 -0.03 -0.02 -0.04 2.12 2.63 1xsfA3 VAL 55 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 1xsfA3 VAL 55 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1xsfA3 GLN 56 H 0.13 0.16 -0.62 -0.55 8.47 7.59 1xsfA3 GLN 56 HA 0.15 0.42 0.14 -0.75 4.36 4.31 1xsfA3 GLN 56 HB2 0.15 -0.00 -0.64 -0.04 2.15 1.62 1xsfA3 GLN 56 HB3 0.21 -0.01 0.06 -0.04 2.02 2.24 1xsfA3 GLN 56 HG2 0.03 -0.05 -0.24 -0.04 2.40 2.09 1xsfA3 GLN 56 HG3 0.05 0.07 -0.32 -0.04 2.39 2.15 1xsfA3 GLN 56 HE21 0.04 0.30 -0.62 -0.04 6.97 6.65 1xsfA3 GLN 56 HE22 -0.00 -0.07 -0.45 -0.04 7.69 7.12 1xsfA3 PHE 57 H 0.43 0.06 -0.19 -0.55 8.34 8.09 1xsfA3 PHE 57 HA -0.25 0.32 1.02 -0.75 4.62 4.95 1xsfA3 PHE 57 HB2 -0.16 -0.11 0.10 -0.04 3.15 2.94 1xsfA3 PHE 57 HB3 0.06 0.16 -0.11 -0.04 3.06 3.13 1xsfA3 PHE 57 HD2 0.15 -0.06 -0.24 -0.04 7.28 7.09 1xsfA3 PHE 57 HE2 0.17 0.02 -0.16 -0.04 7.38 7.37 1xsfA3 PHE 57 HZ 0.07 -0.04 -0.10 -0.04 7.32 7.20 1xsfA3 ASP 58 H -0.29 0.16 0.15 -0.55 8.40 7.87 1xsfA3 ASP 58 HA 0.12 0.22 0.29 -0.75 4.63 4.51 1xsfA3 ASP 58 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 1xsfA3 ASP 58 HB3 -0.64 0.15 0.05 -0.04 2.70 2.23 1xsfA3 GLN 59 H 0.23 0.61 0.36 -0.55 8.47 9.12 1xsfA3 GLN 59 HA -0.11 0.05 0.48 -0.75 4.36 4.03 1xsfA3 GLN 59 HB2 0.02 0.03 0.18 -0.04 2.15 2.34 1xsfA3 GLN 59 HB3 0.18 0.04 0.23 -0.04 2.02 2.43 1xsfA3 GLN 59 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 1xsfA3 GLN 59 HG3 0.04 -0.01 -0.24 -0.04 2.39 2.13 1xsfA3 GLN 59 HE21 -0.75 -0.13 0.16 -0.04 6.97 6.21 1xsfA3 GLN 59 HE22 -0.47 0.55 0.25 -0.04 7.69 7.99 1xsfA3 GLY 60 H 0.08 0.10 -0.16 -0.55 8.43 7.90 1xsfA3 GLY 60 HA2 0.06 0.16 0.44 -0.51 4.01 4.16 1xsfA3 GLY 60 HA3 0.05 0.10 0.29 -0.51 4.01 3.94 1xsfA3 THR 61 H 0.05 0.07 -0.15 -0.55 8.28 7.69 1xsfA3 THR 61 HA 0.06 0.14 0.48 -0.75 4.39 4.31 1xsfA3 THR 61 HB 0.20 0.02 0.08 -0.04 4.32 4.58 1xsfA3 THR 61 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 1xsfA3 TRP 62 H 0.16 0.59 -0.16 -0.55 7.97 8.01 1xsfA3 TRP 62 HA -0.01 0.04 0.33 -0.75 4.62 4.23 1xsfA3 TRP 62 HB2 -0.56 0.06 -0.01 -0.04 3.23 2.69 1xsfA3 TRP 62 HB3 -0.22 0.08 0.17 -0.04 3.23 3.22 1xsfA3 TRP 62 HD1 -0.12 0.08 -0.30 -0.04 7.22 6.84 1xsfA3 TRP 62 HE1 -0.04 0.38 -0.59 -0.04 10.20 9.91 1xsfA3 TRP 62 HE3 -0.92 0.01 -0.06 -0.04 7.59 6.58 1xsfA3 TRP 62 HZ2 0.02 0.18 -0.22 -0.04 7.44 7.38 1xsfA3 TRP 62 HZ3 0.03 -0.03 0.02 -0.04 7.13 7.11 1xsfA3 TRP 62 HH2 -0.02 -0.02 -0.19 -0.04 7.19 6.92 1xsfA3 GLU 63 H 0.20 0.66 -0.20 -0.55 8.60 8.72 1xsfA3 GLU 63 HA 0.08 -0.16 0.48 -0.75 4.29 3.94 1xsfA3 GLU 63 HB2 0.13 0.00 0.16 -0.04 2.09 2.34 1xsfA3 GLU 63 HB3 0.08 0.12 0.22 -0.04 1.99 2.37 1xsfA3 GLU 63 HG2 0.03 0.06 -0.17 -0.04 2.34 2.22 1xsfA3 GLU 63 HG3 0.05 -0.08 0.09 -0.04 2.34 2.35 1xsfA3 ALA 64 H 0.05 0.31 -0.37 -0.55 8.40 7.84 1xsfA3 ALA 64 HA 0.01 0.05 0.43 -0.75 4.34 4.07 1xsfA3 ALA 64 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1xsfA3 ASN 65 H -0.02 0.51 -0.15 -0.55 8.53 8.32 1xsfA3 ASN 65 HA -0.04 0.10 0.64 -0.75 4.76 4.71 1xsfA3 ASN 65 HB2 -0.18 -0.03 0.04 -0.04 2.88 2.67 1xsfA3 ASN 65 HB3 -0.10 -0.02 0.18 -0.04 2.79 2.81 1xsfA3 ASN 65 HD21 -0.02 0.06 -0.13 -0.04 7.03 6.90 1xsfA3 ASN 65 HD22 0.01 -0.09 -0.05 -0.04 7.74 7.56 1xsfA3 GLY 66 H -0.08 0.06 -0.73 -0.55 8.43 7.13 1xsfA3 GLY 66 HA2 -0.05 0.07 0.35 -0.51 4.01 3.86 1xsfA3 GLY 66 HA3 -0.06 0.13 0.57 -0.51 4.01 4.14 1xsfA3 GLY 67 H -0.38 0.55 0.14 -0.55 8.43 8.20 1xsfA3 GLY 67 HA2 -0.15 0.12 0.32 -0.51 4.01 3.79 1xsfA3 GLY 67 HA3 -1.96 0.02 0.20 -0.51 4.01 1.77 1xsfA3 LEU 68 H 0.02 0.12 -0.37 -0.55 8.37 7.59 1xsfA3 LEU 68 HA 0.36 0.06 -0.54 -0.75 4.35 3.47 1xsfA3 LEU 68 HB2 0.06 0.04 -0.05 -0.04 1.64 1.65 1xsfA3 LEU 68 HB3 0.08 0.05 -0.06 -0.04 1.64 1.67 1xsfA3 LEU 68 HG 0.20 -0.02 0.08 -0.04 1.64 1.85 1xsfA3 LEU 68 HD13 0.16 -0.01 0.02 -0.04 0.93 1.06 1xsfA3 LEU 68 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1xsfA3 ARG 69 H -0.05 0.23 -0.54 -0.55 8.46 7.55 1xsfA3 ARG 69 HA -0.08 0.08 0.37 -0.75 4.34 3.96 1xsfA3 ARG 69 HB2 -0.28 0.00 -0.00 -0.04 1.90 1.58 1xsfA3 ARG 69 HB3 -0.17 -0.01 0.04 -0.04 1.80 1.61 1xsfA3 ARG 69 HG2 -0.32 0.43 0.09 -0.04 1.67 1.83 1xsfA3 ARG 69 HG3 -1.18 -0.05 -0.15 -0.04 1.67 0.25 1xsfA3 ARG 69 HD2 -0.60 0.03 -0.01 -0.04 3.22 2.60 1xsfA3 ARG 69 HD3 -0.58 -0.05 -0.07 -0.04 3.22 2.48 1xsfA3 TYR 70 H 0.04 0.31 -0.38 -0.55 8.29 7.70 1xsfA3 TYR 70 HA 0.03 0.07 0.60 -0.75 4.56 4.52 1xsfA3 TYR 70 HB2 0.11 0.25 0.11 -0.04 3.06 3.49 1xsfA3 TYR 70 HB3 0.10 -0.20 0.07 -0.04 2.98 2.90 1xsfA3 TYR 70 HD2 -0.18 -0.04 0.10 -0.04 7.15 6.99 1xsfA3 TYR 70 HE2 -0.16 0.07 -0.10 -0.04 6.85 6.61 1xsfA3 ALA 71 H 0.34 0.28 -0.29 -0.55 8.40 8.18 1xsfA3 ALA 71 HA 0.13 0.15 0.29 -0.75 4.34 4.16 1xsfA3 ALA 71 HB3 0.17 0.05 -0.05 -0.04 1.41 1.54 1xsfA3 PRO 72 HA 0.21 -0.06 0.33 -0.51 4.44 4.41 1xsfA3 PRO 72 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 1xsfA3 PRO 72 HB3 0.03 0.01 0.14 -0.04 2.02 2.15 1xsfA3 PRO 72 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1xsfA3 PRO 72 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1xsfA3 PRO 72 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 1xsfA3 PRO 72 HD3 0.07 0.36 0.19 -0.04 3.65 4.23 1xsfA3 ARG 73 H -0.11 0.14 -1.00 -0.55 8.46 6.93 1xsfA3 ARG 73 HA -1.15 0.10 0.59 -0.75 4.34 3.13 1xsfA3 ARG 73 HB2 -0.73 -0.06 0.03 -0.04 1.90 1.10 1xsfA3 ARG 73 HB3 -0.47 0.15 -0.21 -0.04 1.80 1.22 1xsfA3 ARG 73 HG2 -0.16 0.01 -0.05 -0.04 1.67 1.43 1xsfA3 ARG 73 HG3 -0.18 -0.20 -0.19 -0.04 1.67 1.06 1xsfA3 ARG 73 HD2 -0.09 0.05 -0.12 -0.04 3.22 3.01 1xsfA3 ARG 73 HD3 -0.04 0.08 -0.10 -0.04 3.22 3.11 1xsfA3 ALA 74 H -1.48 0.18 0.08 -0.55 8.40 6.62 1xsfA3 ALA 74 HA -1.38 0.08 0.32 -0.75 4.34 2.60 1xsfA3 ALA 74 HB3 -0.69 -0.00 0.04 -0.04 1.41 0.71 1xsfA3 ASP 75 H -0.24 -0.05 -0.37 -0.55 8.40 7.20 1xsfA3 ASP 75 HA 0.05 0.61 0.61 -0.75 4.63 5.15 1xsfA3 ASP 75 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 1xsfA3 ASP 75 HB3 0.05 -0.21 -0.00 -0.04 2.70 2.50 1xsfA3 LEU 76 H -0.13 0.18 -0.46 -0.55 8.37 7.42 1xsfA3 LEU 76 HA 0.01 0.17 0.84 -0.75 4.35 4.62 1xsfA3 LEU 76 HB2 -0.03 -0.07 -0.01 -0.04 1.64 1.49 1xsfA3 LEU 76 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 1xsfA3 LEU 76 HG 0.04 0.06 -0.09 -0.04 1.64 1.61 1xsfA3 LEU 76 HD13 0.01 0.00 0.06 -0.04 0.93 0.97 1xsfA3 LEU 76 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 1xsfA3 ALA 77 H -0.01 0.14 -0.08 -0.55 8.40 7.90 1xsfA3 ALA 77 HA 0.15 0.17 0.59 -0.75 4.34 4.50 1xsfA3 ALA 77 HB3 0.41 -0.04 -0.05 -0.04 1.41 1.68 1xsfA3 THR 78 H 0.12 0.07 0.13 -0.55 8.28 8.04 1xsfA3 THR 78 HA -0.01 0.30 0.66 -0.75 4.39 4.59 1xsfA3 THR 78 HB -0.13 -0.12 0.15 -0.04 4.32 4.18 1xsfA3 THR 78 HG23 -0.00 0.07 -0.06 -0.04 1.22 1.19 1xsfA3 ARG 79 H -0.46 0.21 0.11 -0.55 8.46 7.76 1xsfA3 ARG 79 HA -1.26 0.08 0.35 -0.75 4.34 2.75 1xsfA3 ARG 79 HB2 -0.42 0.02 0.06 -0.04 1.90 1.52 1xsfA3 ARG 79 HB3 -0.56 0.04 -0.03 -0.04 1.80 1.22 1xsfA3 ARG 79 HG2 -2.94 -0.00 0.03 -0.04 1.67 -1.28 1xsfA3 ARG 79 HG3 -1.04 -0.04 0.10 -0.04 1.67 0.65 1xsfA3 ARG 79 HD2 -0.47 0.00 0.01 -0.04 3.22 2.72 1xsfA3 ARG 79 HD3 -0.35 0.11 0.01 -0.04 3.22 2.96 1xsfA3 GLU 80 H -0.14 0.14 -0.16 -0.55 8.60 7.89 1xsfA3 GLU 80 HA -0.02 0.04 0.24 -0.75 4.29 3.80 1xsfA3 GLU 80 HB2 -0.00 0.04 0.03 -0.04 2.09 2.12 1xsfA3 GLU 80 HB3 -0.04 0.21 0.07 -0.04 1.99 2.19 1xsfA3 GLU 80 HG2 -0.02 -0.17 0.01 -0.04 2.34 2.12 1xsfA3 GLU 80 HG3 0.04 0.05 -0.15 -0.04 2.34 2.23 1xsfA3 GLU 81 H 0.02 0.07 -0.39 -0.55 8.60 7.75 1xsfA3 GLU 81 HA -0.24 0.12 0.44 -0.75 4.29 3.86 1xsfA3 GLU 81 HB2 0.24 0.07 0.05 -0.04 2.09 2.41 1xsfA3 GLU 81 HB3 0.17 0.05 0.05 -0.04 1.99 2.22 1xsfA3 GLU 81 HG2 0.10 -0.16 0.09 -0.04 2.34 2.33 1xsfA3 GLU 81 HG3 0.20 0.12 0.13 -0.04 2.34 2.75 1xsfA3 GLN 82 H 0.20 0.66 -0.06 -0.55 8.47 8.72 1xsfA3 GLN 82 HA 0.40 -0.01 0.36 -0.75 4.36 4.37 1xsfA3 GLN 82 HB2 0.76 0.09 0.07 -0.04 2.15 3.03 1xsfA3 GLN 82 HB3 0.49 -0.13 0.05 -0.04 2.02 2.39 1xsfA3 GLN 82 HG2 0.61 -0.10 0.02 -0.04 2.40 2.89 1xsfA3 GLN 82 HG3 0.53 0.28 -0.16 -0.04 2.39 2.99 1xsfA3 GLN 82 HE21 0.49 0.30 -0.09 -0.04 6.97 7.62 1xsfA3 GLN 82 HE22 0.34 -0.11 -0.37 -0.04 7.69 7.51 1xsfA3 ILE 83 H 0.01 0.59 -0.32 -0.55 8.25 7.97 1xsfA3 ILE 83 HA -0.91 -0.00 0.40 -0.75 4.18 2.92 1xsfA3 ILE 83 HB -0.05 0.21 0.13 -0.04 1.89 2.14 1xsfA3 ILE 83 HG12 0.40 -0.11 -0.01 -0.04 1.49 1.73 1xsfA3 ILE 83 HG13 0.24 0.12 0.01 -0.04 1.21 1.54 1xsfA3 ILE 83 HG23 0.10 -0.03 -0.18 -0.04 0.93 0.78 1xsfA3 ILE 83 HD13 0.13 -0.04 -0.14 -0.04 0.88 0.80 1xsfA3 ALA 84 H -0.30 0.44 -0.20 -0.55 8.40 7.79 1xsfA3 ALA 84 HA -0.20 -0.00 0.25 -0.75 4.34 3.64 1xsfA3 ALA 84 HB3 -0.41 0.05 0.13 -0.04 1.41 1.14 1xsfA3 VAL 85 H -0.64 0.58 -0.11 -0.55 8.24 7.52 1xsfA3 VAL 85 HA -0.38 0.12 0.41 -0.75 4.13 3.53 1xsfA3 VAL 85 HB -0.39 -0.00 0.11 -0.04 2.12 1.80 1xsfA3 VAL 85 HG13 -0.52 -0.02 -0.06 -0.04 0.97 0.32 1xsfA3 VAL 85 HG23 -1.65 0.10 -0.01 -0.04 0.95 -0.66 1xsfA3 ALA 86 H -0.38 0.64 -0.06 -0.55 8.40 8.06 1xsfA3 ALA 86 HA -0.48 -0.04 0.41 -0.75 4.34 3.48 1xsfA3 ALA 86 HB3 -1.83 0.01 0.09 -0.04 1.41 -0.37 1xsfA3 GLU 87 H -0.47 0.39 -0.59 -0.55 8.60 7.38 1xsfA3 GLU 87 HA -0.05 -0.05 0.31 -0.75 4.29 3.74 1xsfA3 GLU 87 HB2 -0.16 0.36 0.23 -0.04 2.09 2.48 1xsfA3 GLU 87 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1xsfA3 GLU 87 HG2 -0.15 0.33 -0.14 -0.04 2.34 2.34 1xsfA3 GLU 87 HG3 -0.01 -0.08 -0.11 -0.04 2.34 2.10 1xsfA3 VAL 88 H -0.14 0.45 -0.15 -0.55 8.24 7.85 1xsfA3 VAL 88 HA -0.04 0.04 0.38 -0.75 4.13 3.76 1xsfA3 VAL 88 HB -0.06 0.06 0.20 -0.04 2.12 2.28 1xsfA3 VAL 88 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 1xsfA3 VAL 88 HG23 -0.06 0.06 0.12 -0.04 0.95 1.04 1xsfA3 THR 89 H -0.04 0.33 -0.18 -0.55 8.28 7.85 1xsfA3 THR 89 HA -0.01 0.07 0.35 -0.75 4.39 4.04 1xsfA3 THR 89 HB 0.19 0.07 0.12 -0.04 4.32 4.65 1xsfA3 THR 89 HG23 -0.22 -0.03 -0.03 -0.04 1.22 0.90 1xsfA3 ARG 90 H 0.09 0.85 -0.06 -0.55 8.46 8.79 1xsfA3 ARG 90 HA 0.26 -0.22 0.37 -0.75 4.34 3.99 1xsfA3 ARG 90 HB2 -1.37 -0.10 0.07 -0.04 1.90 0.46 1xsfA3 ARG 90 HB3 -0.18 0.08 0.08 -0.04 1.80 1.73 1xsfA3 ARG 90 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 1xsfA3 ARG 90 HG3 -0.14 0.22 0.09 -0.04 1.67 1.79 1xsfA3 ARG 90 HD2 -0.35 0.04 -0.23 -0.04 3.22 2.63 1xsfA3 ARG 90 HD3 -1.48 -0.06 -0.07 -0.04 3.22 1.57 1xsfA3 LEU 91 H -0.05 0.50 -0.33 -0.55 8.37 7.95 1xsfA3 LEU 91 HA -0.03 0.02 0.37 -0.75 4.35 3.96 1xsfA3 LEU 91 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1xsfA3 LEU 91 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1xsfA3 LEU 91 HG -0.03 0.68 0.22 -0.04 1.64 2.47 1xsfA3 LEU 91 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 1xsfA3 LEU 91 HD23 0.01 -0.06 0.00 -0.04 0.89 0.80 1xsfA3 ARG 92 H -0.01 0.29 -0.39 -0.55 8.46 7.79 1xsfA3 ARG 92 HA 0.00 0.09 0.33 -0.75 4.34 4.01 1xsfA3 ARG 92 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 1xsfA3 ARG 92 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1xsfA3 ARG 92 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1xsfA3 ARG 92 HG3 -0.01 0.24 0.21 -0.04 1.67 2.06 1xsfA3 ARG 92 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.11 1xsfA3 ARG 92 HD3 -0.02 0.01 -0.16 -0.04 3.22 3.01 1xsfA3 GLN 93 H 0.01 0.31 0.08 -0.55 8.47 8.32 1xsfA3 GLN 93 HA 0.02 0.25 0.61 -0.75 4.36 4.48 1xsfA3 GLN 93 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 1xsfA3 GLN 93 HB3 -0.04 0.06 0.06 -0.04 2.02 2.05 1xsfA3 GLN 93 HG2 0.07 -0.21 -0.34 -0.04 2.40 1.89 1xsfA3 GLN 93 HG3 -0.09 0.05 -0.06 -0.04 2.39 2.24 1xsfA3 GLN 93 HE21 -0.31 0.03 -0.08 -0.04 6.97 6.57 1xsfA3 GLN 93 HE22 0.05 -0.05 -0.49 -0.04 7.69 7.15 1xsfA3 GLY 94 H 0.02 0.35 0.06 -0.55 8.43 8.31 1xsfA3 GLY 94 HA2 0.13 0.18 0.30 -0.51 4.01 4.11 1xsfA3 GLY 94 HA3 0.16 0.17 0.44 -0.51 4.01 4.27 1xsfA3 TRP 95 H 0.05 0.12 0.15 -0.55 7.97 7.74 1xsfA3 TRP 95 HA 0.60 -0.06 0.32 -0.75 4.62 4.73 1xsfA3 TRP 95 HB2 0.03 0.25 0.13 -0.04 3.23 3.60 1xsfA3 TRP 95 HB3 0.01 -0.03 0.17 -0.04 3.23 3.33 1xsfA3 TRP 95 HD1 -0.01 0.14 -0.43 -0.04 7.22 6.89 1xsfA3 TRP 95 HE1 -0.08 0.63 -0.02 -0.04 10.20 10.70 1xsfA3 TRP 95 HE3 -0.77 -0.04 -0.03 -0.04 7.59 6.72 1xsfA3 TRP 95 HZ2 -0.26 0.04 -0.02 -0.04 7.44 7.16 1xsfA3 TRP 95 HZ3 -2.55 -0.05 -0.19 -0.04 7.13 4.30 1xsfA3 TRP 95 HH2 -1.25 -0.03 -0.03 -0.04 7.19 5.85 1xsfA3 GLY 96 H 0.22 0.09 -1.02 -0.55 8.43 7.17 1xsfA3 GLY 96 HA2 0.15 0.17 0.35 -0.51 4.01 4.17 1xsfA3 GLY 96 HA3 0.09 0.14 0.13 -0.51 4.01 3.86 1xsfA3 ALA 97 H 0.04 -0.05 -0.34 -0.55 8.40 7.51 1xsfA3 ALA 97 HA -0.18 0.15 0.45 -0.75 4.34 4.00 1xsfA3 ALA 97 HB3 -0.74 -0.01 -0.02 -0.04 1.41 0.60 1xsfA3 TRP 98 H 0.36 0.03 -0.54 -0.55 7.97 7.28 1xsfA3 TRP 98 HA 0.08 0.20 0.80 -0.75 4.62 4.95 1xsfA3 TRP 98 HB2 0.21 0.04 0.14 -0.04 3.23 3.58 1xsfA3 TRP 98 HB3 0.15 -0.10 -0.01 -0.04 3.23 3.22 1xsfA3 TRP 98 HD1 0.14 0.06 -0.05 -0.04 7.22 7.33 1xsfA3 TRP 98 HE1 -0.09 0.09 -0.07 -0.04 10.20 10.09 1xsfA3 TRP 98 HE3 0.06 -0.11 -0.02 -0.04 7.59 7.48 1xsfA3 TRP 98 HZ2 -1.01 -0.04 -0.03 -0.04 7.44 6.33 1xsfA3 TRP 98 HZ3 -0.17 -0.09 -0.08 -0.04 7.13 6.75 1xsfA3 TRP 98 HH2 -0.32 0.06 0.05 -0.04 7.19 6.94 1xsfA3 PRO 99 HA 0.10 0.21 0.22 -0.51 4.44 4.47 1xsfA3 PRO 99 HB2 0.07 -0.20 0.24 -0.04 2.28 2.35 1xsfA3 PRO 99 HB3 0.05 0.11 0.07 -0.04 2.02 2.21 1xsfA3 PRO 99 HG2 0.05 0.03 0.10 -0.04 2.03 2.18 1xsfA3 PRO 99 HG3 0.04 0.17 -0.01 -0.04 2.03 2.19 1xsfA3 PRO 99 HD2 0.14 -0.02 0.17 -0.04 3.68 3.93 1xsfA3 PRO 99 HD3 0.06 0.47 0.31 -0.04 3.65 4.45 1xsfA3 VAL 100 H 0.08 0.19 0.13 -0.55 8.24 8.10 1xsfA3 VAL 100 HA 0.04 0.13 0.28 -0.75 4.13 3.83 1xsfA3 VAL 100 HB 0.05 -0.00 0.08 -0.04 2.12 2.21 1xsfA3 VAL 100 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1xsfA3 VAL 100 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1xsfA3 CYS 101 H 0.12 0.03 -0.38 -0.55 8.50 7.72 1xsfA3 CYS 101 HA 0.03 0.18 0.18 -0.75 4.58 4.22 1xsfA3 CYS 101 HB2 0.19 -0.02 -0.00 -0.04 2.97 3.09 1xsfA3 CYS 101 HB3 0.08 -0.00 0.06 -0.04 2.97 3.06 1xsfA3 ALA 102 H 0.16 0.20 -0.38 -0.55 8.40 7.83 1xsfA3 ALA 102 HA -0.11 0.05 0.35 -0.75 4.34 3.87 1xsfA3 ALA 102 HB3 0.22 0.04 0.14 -0.04 1.41 1.77 1xsfA3 ALA 103 H 0.01 0.38 -0.17 -0.55 8.40 8.08 1xsfA3 ALA 103 HA -0.10 0.00 0.48 -0.75 4.34 3.96 1xsfA3 ALA 103 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1xsfA3 ARG 104 H -0.04 0.29 -0.36 -0.55 8.46 7.80 1xsfA3 ARG 104 HA -0.06 0.06 0.50 -0.75 4.34 4.09 1xsfA3 ARG 104 HB2 -0.02 0.16 0.15 -0.04 1.90 2.15 1xsfA3 ARG 104 HB3 -0.03 0.00 -0.06 -0.04 1.80 1.67 1xsfA3 ARG 104 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 1xsfA3 ARG 104 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.63 1xsfA3 ARG 104 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1xsfA3 ARG 104 HD3 -0.03 0.01 -0.09 -0.04 3.22 3.06 1xsfA3 ALA 105 H -0.14 0.12 -0.64 -0.55 8.40 7.19 1xsfA3 ALA 105 HA -0.13 0.08 0.55 -0.75 4.34 4.09 1xsfA3 ALA 105 HB3 -0.23 -0.04 0.07 -0.04 1.41 1.17 1xsfA3 GLY 106 H -0.28 0.30 -0.10 -0.55 8.43 7.81 1xsfA3 GLY 106 HA2 -0.26 0.04 0.29 -0.51 4.01 3.57 1xsfA3 GLY 106 HA3 -0.31 0.13 0.89 -0.51 4.01 4.21 1xsfA3 ALA 107 H -0.41 0.13 0.14 -0.55 8.40 7.72 1xsfA3 ALA 107 HA -1.87 -0.01 0.30 -0.75 4.34 2.00 1xsfA3 ALA 107 HB3 -0.36 0.00 -0.06 -0.04 1.41 0.95 1xsfA3 ARG 108 H -1.35 0.13 0.01 -0.55 8.46 6.70 1xsfA3 ARG 108 HA -0.11 0.19 0.48 -0.75 4.34 4.15 1xsfA3 ARG 108 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1xsfA3 ARG 108 HB3 -0.15 0.13 -0.10 -0.04 1.80 1.63 1xsfA3 ARG 108 HG2 -0.19 0.02 -0.10 -0.04 1.67 1.35 1xsfA3 ARG 108 HG3 -0.60 0.08 -0.23 -0.04 1.67 0.88 1xsfA3 ARG 108 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.21 1xsfA3 ARG 108 HD3 0.42 -0.06 0.00 -0.04 3.22 3.55