============================================================================= 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 -3.931 -36.177 -30.791 -99.200 -91.000 TRP 31 1.040 10.096 2.346 -1.022 -99.200 -91.000 TRP6 31 1.020 9.312 2.577 1.177 -99.200 -91.000 TRP 43 1.040 5.586 -6.202 -3.844 -99.200 -91.000 TRP6 43 1.020 6.271 -3.965 -3.569 -99.200 -91.000 TYR 51 0.840 -1.780 -1.634 9.597 -99.200 -91.000 TYR 52 0.840 -5.448 -1.833 2.496 -99.200 -91.000 PHE 57 1.000 1.998 2.844 2.868 -99.200 -91.000 TRP 62 1.040 -2.914 3.438 -0.473 -99.200 -91.000 TRP6 62 1.020 -1.172 2.167 -1.414 -99.200 -91.000 TYR 70 0.840 0.170 6.648 -7.156 -99.200 -91.000 TRP 95 1.040 13.859 4.986 4.677 -99.200 -91.000 TRP6 95 1.020 13.045 3.599 2.962 -99.200 -91.000 TRP 98 1.040 7.783 1.275 5.838 -99.200 -91.000 TRP6 98 1.020 7.503 3.549 5.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA18 ASN 1 HA -0.00 -0.12 0.21 -0.75 4.76 4.09 1xsfA18 ASN 1 HB2 -0.00 0.17 -0.11 -0.04 2.88 2.90 1xsfA18 ASN 1 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.76 1xsfA18 ASN 1 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1xsfA18 ASN 1 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1xsfA18 VAL 2 H -0.00 0.07 0.08 -0.55 8.24 7.84 1xsfA18 VAL 2 HA -0.00 0.13 0.67 -0.75 4.13 4.18 1xsfA18 VAL 2 HB -0.00 -0.07 0.13 -0.04 2.12 2.13 1xsfA18 VAL 2 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 1xsfA18 VAL 2 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1xsfA18 VAL 3 H -0.00 0.03 0.04 -0.55 8.24 7.76 1xsfA18 VAL 3 HA -0.00 0.15 0.85 -0.75 4.13 4.38 1xsfA18 VAL 3 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 1xsfA18 VAL 3 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.90 1xsfA18 VAL 3 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 1xsfA18 VAL 4 H -0.00 0.12 0.09 -0.55 8.24 7.90 1xsfA18 VAL 4 HA -0.00 0.13 0.57 -0.75 4.13 4.07 1xsfA18 VAL 4 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 1xsfA18 VAL 4 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 1xsfA18 VAL 4 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 1xsfA18 THR 5 H 0.00 0.16 0.11 -0.55 8.28 8.00 1xsfA18 THR 5 HA -0.00 0.20 0.86 -0.75 4.39 4.69 1xsfA18 THR 5 HB -0.02 0.07 -0.01 -0.04 4.32 4.32 1xsfA18 THR 5 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1xsfA18 PRO 6 HA 0.02 0.09 0.69 -0.51 4.44 4.73 1xsfA18 PRO 6 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.22 1xsfA18 PRO 6 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1xsfA18 PRO 6 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1xsfA18 PRO 6 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1xsfA18 PRO 6 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 1xsfA18 PRO 6 HD3 0.00 0.40 0.30 -0.04 3.65 4.31 1xsfA18 ALA 7 H 0.03 0.06 0.17 -0.55 8.40 8.11 1xsfA18 ALA 7 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1xsfA18 ALA 7 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1xsfA18 HIS 8 H 0.07 0.13 0.13 -0.55 8.41 8.19 1xsfA18 HIS 8 HA 0.00 -0.00 0.35 -0.75 4.63 4.22 1xsfA18 HIS 8 HB2 0.00 -0.01 -0.07 -0.04 3.26 3.14 1xsfA18 HIS 8 HB3 0.00 0.32 0.19 -0.04 3.20 3.67 1xsfA18 HIS 8 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 1xsfA18 HIS 8 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1xsfA18 GLU 9 H 0.05 0.04 -1.24 -0.55 8.60 6.90 1xsfA18 GLU 9 HA -0.07 0.21 0.79 -0.75 4.29 4.47 1xsfA18 GLU 9 HB2 0.01 -0.03 -0.03 -0.04 2.09 1.99 1xsfA18 GLU 9 HB3 0.05 0.10 -0.07 -0.04 1.99 2.03 1xsfA18 GLU 9 HG2 0.04 0.10 -0.03 -0.04 2.34 2.41 1xsfA18 GLU 9 HG3 0.01 -0.13 -0.11 -0.04 2.34 2.07 1xsfA18 ALA 10 H -0.04 0.24 -0.02 -0.55 8.40 8.04 1xsfA18 ALA 10 HA -0.02 0.13 0.88 -0.75 4.34 4.58 1xsfA18 ALA 10 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1xsfA18 VAL 11 H -0.01 0.16 -0.15 -0.55 8.24 7.70 1xsfA18 VAL 11 HA -0.00 0.11 0.40 -0.75 4.13 3.89 1xsfA18 VAL 11 HB -0.00 -0.10 0.11 -0.04 2.12 2.08 1xsfA18 VAL 11 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1xsfA18 VAL 11 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1xsfA18 VAL 12 H -0.00 0.00 -0.07 -0.55 8.24 7.62 1xsfA18 VAL 12 HA -0.00 -0.05 0.30 -0.75 4.13 3.62 1xsfA18 VAL 12 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 1xsfA18 VAL 12 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 1xsfA18 VAL 12 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 1xsfA18 ARG 13 H -0.00 0.08 -0.03 -0.55 8.46 7.96 1xsfA18 ARG 13 HA -0.00 0.23 0.98 -0.75 4.34 4.80 1xsfA18 ARG 13 HB2 0.00 -0.08 0.09 -0.04 1.90 1.87 1xsfA18 ARG 13 HB3 0.00 0.08 -0.03 -0.04 1.80 1.81 1xsfA18 ARG 13 HG2 0.00 0.11 -0.08 -0.04 1.67 1.66 1xsfA18 ARG 13 HG3 0.00 -0.09 -0.36 -0.04 1.67 1.17 1xsfA18 ARG 13 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1xsfA18 ARG 13 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1xsfA18 VAL 14 H -0.00 0.25 0.16 -0.55 8.24 8.09 1xsfA18 VAL 14 HA -0.00 0.18 0.83 -0.75 4.13 4.39 1xsfA18 VAL 14 HB -0.00 0.03 -0.02 -0.04 2.12 2.10 1xsfA18 VAL 14 HG13 -0.00 -0.02 0.05 -0.04 0.97 0.95 1xsfA18 VAL 14 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.76 1xsfA18 GLY 15 H -0.00 0.08 -0.00 -0.55 8.43 7.96 1xsfA18 GLY 15 HA2 -0.00 -0.07 0.31 -0.51 4.01 3.74 1xsfA18 GLY 15 HA3 0.00 0.25 0.76 -0.51 4.01 4.52 1xsfA18 THR 16 H -0.00 0.07 0.12 -0.55 8.28 7.92 1xsfA18 THR 16 HA -0.00 0.11 0.46 -0.75 4.39 4.20 1xsfA18 THR 16 HB -0.00 -0.08 0.17 -0.04 4.32 4.37 1xsfA18 THR 16 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1xsfA18 LYS 17 H -0.00 -0.02 0.03 -0.55 8.42 7.87 1xsfA18 LYS 17 HA -0.00 0.03 0.33 -0.75 4.32 3.92 1xsfA18 LYS 17 HB2 -0.00 0.10 -0.25 -0.04 1.87 1.68 1xsfA18 LYS 17 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 1xsfA18 LYS 17 HG2 0.00 -0.15 -0.10 -0.04 1.46 1.17 1xsfA18 LYS 17 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 1xsfA18 LYS 17 HD2 0.00 0.08 0.01 -0.04 1.69 1.74 1xsfA18 LYS 17 HD3 -0.00 -0.05 0.08 -0.04 1.68 1.67 1xsfA18 LYS 17 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1xsfA18 LYS 17 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1xsfA18 PRO 18 HA -0.01 0.10 0.52 -0.51 4.44 4.54 1xsfA18 PRO 18 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 1xsfA18 PRO 18 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1xsfA18 PRO 18 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 1xsfA18 PRO 18 HG3 -0.00 0.04 -0.05 -0.04 2.03 1.97 1xsfA18 PRO 18 HD2 -0.00 0.13 0.12 -0.04 3.68 3.88 1xsfA18 PRO 18 HD3 -0.00 -0.03 0.04 -0.04 3.65 3.62 1xsfA18 GLY 19 H -0.01 0.11 0.16 -0.55 8.43 8.14 1xsfA18 GLY 19 HA2 -0.03 0.00 0.28 -0.51 4.01 3.76 1xsfA18 GLY 19 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 1xsfA18 THR 20 H -0.02 0.02 -0.01 -0.55 8.28 7.73 1xsfA18 THR 20 HA -0.01 0.14 0.27 -0.75 4.39 4.03 1xsfA18 THR 20 HB -0.01 -0.06 0.08 -0.04 4.32 4.28 1xsfA18 THR 20 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1xsfA18 GLU 21 H -0.03 0.13 -0.03 -0.55 8.60 8.13 1xsfA18 GLU 21 HA -0.07 0.13 0.69 -0.75 4.29 4.29 1xsfA18 GLU 21 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.99 1xsfA18 GLU 21 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.87 1xsfA18 GLU 21 HG2 -0.02 0.07 0.00 -0.04 2.34 2.35 1xsfA18 GLU 21 HG3 -0.01 -0.04 -0.45 -0.04 2.34 1.79 1xsfA18 VAL 22 H -0.15 0.12 0.06 -0.55 8.24 7.72 1xsfA18 VAL 22 HA -0.08 0.20 0.69 -0.75 4.13 4.18 1xsfA18 VAL 22 HB -0.26 -0.11 0.15 -0.04 2.12 1.86 1xsfA18 VAL 22 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.76 1xsfA18 VAL 22 HG23 -0.14 -0.02 -0.04 -0.04 0.95 0.71 1xsfA18 PRO 23 HA -0.02 0.08 0.41 -0.51 4.44 4.40 1xsfA18 PRO 23 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1xsfA18 PRO 23 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1xsfA18 PRO 23 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1xsfA18 PRO 23 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1xsfA18 PRO 23 HD2 -0.04 0.02 0.24 -0.04 3.68 3.85 1xsfA18 PRO 23 HD3 -0.04 0.39 0.36 -0.04 3.65 4.32 1xsfA18 PRO 24 HA 0.03 -0.01 0.31 -0.51 4.44 4.26 1xsfA18 PRO 24 HB2 0.03 0.05 -0.15 -0.04 2.28 2.17 1xsfA18 PRO 24 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 1xsfA18 PRO 24 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1xsfA18 PRO 24 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1xsfA18 PRO 24 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1xsfA18 PRO 24 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 1xsfA18 VAL 25 H 0.08 0.07 0.07 -0.55 8.24 7.90 1xsfA18 VAL 25 HA 0.03 0.30 0.81 -0.75 4.13 4.52 1xsfA18 VAL 25 HB 0.13 -0.15 0.12 -0.04 2.12 2.18 1xsfA18 VAL 25 HG13 0.07 -0.03 0.07 -0.04 0.97 1.03 1xsfA18 VAL 25 HG23 0.01 0.07 -0.07 -0.04 0.95 0.92 1xsfA18 ILE 26 H 0.05 0.24 0.15 -0.55 8.25 8.14 1xsfA18 ILE 26 HA 0.03 0.16 0.31 -0.75 4.18 3.92 1xsfA18 ILE 26 HB 0.05 -0.04 0.13 -0.04 1.89 1.98 1xsfA18 ILE 26 HG12 0.03 -0.04 0.12 -0.04 1.49 1.55 1xsfA18 ILE 26 HG13 0.02 0.06 0.06 -0.04 1.21 1.30 1xsfA18 ILE 26 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 1xsfA18 ILE 26 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1xsfA18 ASP 27 H 0.12 0.06 -0.17 -0.55 8.40 7.86 1xsfA18 ASP 27 HA 0.03 0.32 0.96 -0.75 4.63 5.18 1xsfA18 ASP 27 HB2 0.33 0.01 -0.01 -0.04 2.71 3.00 1xsfA18 ASP 27 HB3 0.18 0.03 0.11 -0.04 2.70 2.97 1xsfA18 GLY 28 H 0.17 -0.01 -0.53 -0.55 8.43 7.52 1xsfA18 GLY 28 HA2 0.58 0.09 0.31 -0.51 4.01 4.48 1xsfA18 GLY 28 HA3 0.24 -0.01 0.33 -0.51 4.01 4.06 1xsfA18 SER 29 H 0.07 0.19 -0.85 -0.55 8.46 7.32 1xsfA18 SER 29 HA 0.08 0.10 0.67 -0.75 4.49 4.59 1xsfA18 SER 29 HB2 -0.03 0.10 -0.01 -0.04 3.95 3.97 1xsfA18 SER 29 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1xsfA18 ILE 30 H -0.13 0.20 -0.07 -0.55 8.25 7.70 1xsfA18 ILE 30 HA -0.29 0.22 0.43 -0.75 4.18 3.78 1xsfA18 ILE 30 HB -0.89 -0.05 -0.07 -0.04 1.89 0.84 1xsfA18 ILE 30 HG12 -0.31 0.07 0.09 -0.04 1.49 1.30 1xsfA18 ILE 30 HG13 -0.25 0.04 0.23 -0.04 1.21 1.19 1xsfA18 ILE 30 HG23 -1.16 0.04 -0.46 -0.04 0.93 -0.69 1xsfA18 ILE 30 HD13 -0.44 0.09 0.04 -0.04 0.88 0.52 1xsfA18 TRP 31 H 0.04 0.27 -0.34 -0.55 7.97 7.40 1xsfA18 TRP 31 HA 0.00 0.09 0.29 -0.75 4.62 4.25 1xsfA18 TRP 31 HB2 0.19 -0.08 0.06 -0.04 3.23 3.36 1xsfA18 TRP 31 HB3 0.24 -0.03 -0.09 -0.04 3.23 3.31 1xsfA18 TRP 31 HD1 0.06 -0.19 -0.48 -0.04 7.22 6.57 1xsfA18 TRP 31 HE1 -0.15 0.00 -0.05 -0.04 10.20 9.96 1xsfA18 TRP 31 HE3 -0.27 -0.04 -0.04 -0.04 7.59 7.20 1xsfA18 TRP 31 HZ2 -1.06 -0.01 -0.25 -0.04 7.44 6.07 1xsfA18 TRP 31 HZ3 -2.36 0.03 -0.07 -0.04 7.13 4.69 1xsfA18 TRP 31 HH2 -3.19 -0.01 -0.09 -0.04 7.19 3.87 1xsfA18 ASP 32 H 0.31 0.28 -0.51 -0.55 8.40 7.94 1xsfA18 ASP 32 HA 0.53 -0.01 0.51 -0.75 4.63 4.92 1xsfA18 ASP 32 HB2 0.50 -0.05 0.13 -0.04 2.71 3.25 1xsfA18 ASP 32 HB3 0.24 0.13 0.28 -0.04 2.70 3.31 1xsfA18 ALA 33 H 0.07 0.69 -0.14 -0.55 8.40 8.47 1xsfA18 ALA 33 HA 0.03 0.06 0.48 -0.75 4.34 4.16 1xsfA18 ALA 33 HB3 -0.05 0.03 0.08 -0.04 1.41 1.44 1xsfA18 ILE 34 H 0.01 0.49 -0.31 -0.55 8.25 7.89 1xsfA18 ILE 34 HA 0.04 0.04 0.50 -0.75 4.18 4.00 1xsfA18 ILE 34 HB 0.14 0.08 0.10 -0.04 1.89 2.17 1xsfA18 ILE 34 HG12 0.04 -0.18 -0.53 -0.04 1.49 0.78 1xsfA18 ILE 34 HG13 -0.12 0.36 -0.01 -0.04 1.21 1.39 1xsfA18 ILE 34 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.93 1xsfA18 ILE 34 HD13 -0.20 -0.04 -0.12 -0.04 0.88 0.48 1xsfA18 ALA 35 H -0.04 0.52 -0.28 -0.55 8.40 8.04 1xsfA18 ALA 35 HA -0.26 0.42 0.46 -0.75 4.34 4.20 1xsfA18 ALA 35 HB3 -0.85 0.00 0.04 -0.04 1.41 0.56 1xsfA18 GLY 36 H -0.01 0.47 -0.49 -0.55 8.43 7.85 1xsfA18 GLY 36 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1xsfA18 GLY 36 HA3 0.03 0.13 0.24 -0.51 4.01 3.89 1xsfA18 CYS 37 H 0.00 0.23 -0.60 -0.55 8.50 7.59 1xsfA18 CYS 37 HA 0.02 0.15 0.61 -0.75 4.58 4.60 1xsfA18 CYS 37 HB2 0.01 0.09 0.06 -0.04 2.97 3.10 1xsfA18 CYS 37 HB3 0.04 0.00 0.27 -0.04 2.97 3.25 1xsfA18 GLU 38 H 0.04 0.83 0.20 -0.55 8.60 9.12 1xsfA18 GLU 38 HA 0.06 0.10 0.40 -0.75 4.29 4.10 1xsfA18 GLU 38 HB2 0.14 -0.09 0.05 -0.04 2.09 2.16 1xsfA18 GLU 38 HB3 0.11 0.06 -0.05 -0.04 1.99 2.07 1xsfA18 GLU 38 HG2 0.17 0.08 -0.06 -0.04 2.34 2.49 1xsfA18 GLU 38 HG3 0.10 -0.02 -0.09 -0.04 2.34 2.29 1xsfA18 ALA 39 H -0.02 0.20 -0.02 -0.55 8.40 8.01 1xsfA18 ALA 39 HA 0.00 0.17 0.76 -0.75 4.34 4.51 1xsfA18 ALA 39 HB3 -0.09 0.06 0.17 -0.04 1.41 1.50 1xsfA18 GLY 40 H -0.00 0.06 -0.55 -0.55 8.43 7.39 1xsfA18 GLY 40 HA2 0.01 0.21 0.22 -0.51 4.01 3.94 1xsfA18 GLY 40 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 1xsfA18 GLY 41 H -0.03 0.44 -0.09 -0.55 8.43 8.20 1xsfA18 GLY 41 HA2 0.00 -0.08 -0.04 -0.51 4.01 3.38 1xsfA18 GLY 41 HA3 0.06 0.14 0.56 -0.51 4.01 4.27 1xsfA18 ASN 42 H -0.09 0.13 -0.16 -0.55 8.53 7.86 1xsfA18 ASN 42 HA 0.17 0.14 0.70 -0.75 4.76 5.01 1xsfA18 ASN 42 HB2 0.04 0.22 -0.39 -0.04 2.88 2.72 1xsfA18 ASN 42 HB3 0.04 -0.09 0.13 -0.04 2.79 2.83 1xsfA18 ASN 42 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 1xsfA18 ASN 42 HD22 0.07 0.17 -0.04 -0.04 7.74 7.90 1xsfA18 TRP 43 H 0.52 0.31 0.08 -0.55 7.97 8.32 1xsfA18 TRP 43 HA 0.09 0.00 0.39 -0.75 4.62 4.34 1xsfA18 TRP 43 HB2 0.05 0.08 0.04 -0.04 3.23 3.36 1xsfA18 TRP 43 HB3 0.07 0.13 0.01 -0.04 3.23 3.39 1xsfA18 TRP 43 HD1 0.06 0.06 -0.04 -0.04 7.22 7.26 1xsfA18 TRP 43 HE1 0.07 0.10 -0.04 -0.04 10.20 10.30 1xsfA18 TRP 43 HE3 0.11 0.11 -0.03 -0.04 7.59 7.74 1xsfA18 TRP 43 HZ2 0.12 0.03 -0.05 -0.04 7.44 7.50 1xsfA18 TRP 43 HZ3 0.06 -0.04 -0.01 -0.04 7.13 7.10 1xsfA18 TRP 43 HH2 0.15 -0.02 -0.20 -0.04 7.19 7.08 1xsfA18 ALA 44 H 0.21 0.03 -0.31 -0.55 8.40 7.79 1xsfA18 ALA 44 HA 0.10 0.21 0.73 -0.75 4.34 4.64 1xsfA18 ALA 44 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1xsfA18 ILE 45 H 0.09 0.14 -0.53 -0.55 8.25 7.39 1xsfA18 ILE 45 HA 0.04 0.14 0.49 -0.75 4.18 4.09 1xsfA18 ILE 45 HB 0.04 0.05 0.12 -0.04 1.89 2.06 1xsfA18 ILE 45 HG12 0.01 -0.12 -0.05 -0.04 1.49 1.29 1xsfA18 ILE 45 HG13 0.02 0.03 0.02 -0.04 1.21 1.24 1xsfA18 ILE 45 HG23 0.02 -0.06 -0.06 -0.04 0.93 0.79 1xsfA18 ILE 45 HD13 0.01 0.05 0.01 -0.04 0.88 0.91 1xsfA18 ASN 46 H 0.02 0.26 0.03 -0.55 8.53 8.29 1xsfA18 ASN 46 HA 0.03 0.04 0.72 -0.75 4.76 4.79 1xsfA18 ASN 46 HB2 0.05 0.10 -0.21 -0.04 2.88 2.78 1xsfA18 ASN 46 HB3 0.03 0.08 0.16 -0.04 2.79 3.01 1xsfA18 ASN 46 HD21 0.06 0.06 -0.05 -0.04 7.03 7.06 1xsfA18 ASN 46 HD22 0.22 -0.03 -0.05 -0.04 7.74 7.85 1xsfA18 THR 47 H -0.03 0.21 0.02 -0.55 8.28 7.92 1xsfA18 THR 47 HA -0.03 0.16 0.44 -0.75 4.39 4.21 1xsfA18 THR 47 HB -0.07 0.06 0.00 -0.04 4.32 4.27 1xsfA18 THR 47 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.18 1xsfA18 GLY 48 H -0.08 -0.00 -0.22 -0.55 8.43 7.58 1xsfA18 GLY 48 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.67 1xsfA18 GLY 48 HA3 -0.06 0.26 0.60 -0.51 4.01 4.30 1xsfA18 ASN 49 H -0.23 0.03 -0.03 -0.55 8.53 7.75 1xsfA18 ASN 49 HA -0.25 0.33 0.81 -0.75 4.76 4.88 1xsfA18 ASN 49 HB2 -0.58 0.03 0.15 -0.04 2.88 2.45 1xsfA18 ASN 49 HB3 -0.25 0.10 -0.06 -0.04 2.79 2.54 1xsfA18 ASN 49 HD21 -0.11 0.04 -0.06 -0.04 7.03 6.86 1xsfA18 ASN 49 HD22 -0.16 0.08 -0.05 -0.04 7.74 7.57 1xsfA18 GLY 50 H -0.30 0.10 -0.32 -0.55 8.43 7.37 1xsfA18 GLY 50 HA2 -0.20 0.05 0.28 -0.51 4.01 3.63 1xsfA18 GLY 50 HA3 -0.15 0.20 0.60 -0.51 4.01 4.15 1xsfA18 TYR 51 H -0.50 0.05 -0.45 -0.55 8.29 6.84 1xsfA18 TYR 51 HA -0.58 0.16 0.64 -0.75 4.56 4.03 1xsfA18 TYR 51 HB2 -0.13 0.05 -0.35 -0.04 3.06 2.60 1xsfA18 TYR 51 HB3 -0.09 -0.08 -0.73 -0.04 2.98 2.03 1xsfA18 TYR 51 HD2 -0.12 -0.03 -0.57 -0.04 7.15 6.40 1xsfA18 TYR 51 HE2 -0.06 0.00 0.00 -0.04 6.85 6.76 1xsfA18 TYR 52 H -0.14 0.42 0.14 -0.55 8.29 8.15 1xsfA18 TYR 52 HA -0.07 0.22 0.93 -0.75 4.56 4.88 1xsfA18 TYR 52 HB2 -0.44 -0.09 0.13 -0.04 3.06 2.63 1xsfA18 TYR 52 HB3 -0.22 -0.01 0.15 -0.04 2.98 2.86 1xsfA18 TYR 52 HD2 -0.38 0.06 -0.03 -0.04 7.15 6.76 1xsfA18 TYR 52 HE2 -0.18 -0.00 -0.00 -0.04 6.85 6.63 1xsfA18 GLY 53 H 0.10 0.14 0.15 -0.55 8.43 8.26 1xsfA18 GLY 53 HA2 0.04 0.02 0.14 -0.51 4.01 3.69 1xsfA18 GLY 53 HA3 0.08 0.03 0.15 -0.51 4.01 3.76 1xsfA18 GLY 54 H -0.09 0.48 0.21 -0.55 8.43 8.48 1xsfA18 GLY 54 HA2 -1.06 -0.05 0.27 -0.51 4.01 2.66 1xsfA18 GLY 54 HA3 -0.28 0.11 0.68 -0.51 4.01 4.01 1xsfA18 VAL 55 H 0.03 0.25 0.21 -0.55 8.24 8.18 1xsfA18 VAL 55 HA 0.07 0.13 0.42 -0.75 4.13 3.99 1xsfA18 VAL 55 HB 0.32 0.01 0.03 -0.04 2.12 2.44 1xsfA18 VAL 55 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.81 1xsfA18 VAL 55 HG23 0.47 -0.00 0.01 -0.04 0.95 1.38 1xsfA18 GLN 56 H 0.19 0.19 -0.52 -0.55 8.47 7.78 1xsfA18 GLN 56 HA 0.16 0.42 0.17 -0.75 4.36 4.36 1xsfA18 GLN 56 HB2 0.09 -0.00 -0.40 -0.04 2.15 1.80 1xsfA18 GLN 56 HB3 0.19 0.07 -0.39 -0.04 2.02 1.85 1xsfA18 GLN 56 HG2 0.11 0.10 -0.15 -0.04 2.40 2.42 1xsfA18 GLN 56 HG3 0.22 -0.05 -0.02 -0.04 2.39 2.50 1xsfA18 GLN 56 HE21 -0.03 -0.07 -0.24 -0.04 6.97 6.58 1xsfA18 GLN 56 HE22 0.12 -0.01 -0.19 -0.04 7.69 7.58 1xsfA18 PHE 57 H 0.52 0.08 -0.08 -0.55 8.34 8.31 1xsfA18 PHE 57 HA -0.20 0.30 0.84 -0.75 4.62 4.80 1xsfA18 PHE 57 HB2 -0.14 -0.11 0.11 -0.04 3.15 2.97 1xsfA18 PHE 57 HB3 0.00 0.18 -0.07 -0.04 3.06 3.13 1xsfA18 PHE 57 HD2 0.19 -0.05 -0.22 -0.04 7.28 7.16 1xsfA18 PHE 57 HE2 0.24 0.05 -0.20 -0.04 7.38 7.43 1xsfA18 PHE 57 HZ -0.09 -0.06 -0.22 -0.04 7.32 6.91 1xsfA18 ASP 58 H -0.19 0.16 0.13 -0.55 8.40 7.96 1xsfA18 ASP 58 HA -0.01 0.22 0.22 -0.75 4.63 4.31 1xsfA18 ASP 58 HB2 0.01 0.16 0.02 -0.04 2.71 2.86 1xsfA18 ASP 58 HB3 -0.40 0.06 0.16 -0.04 2.70 2.48 1xsfA18 GLN 59 H -0.01 0.71 0.38 -0.55 8.47 9.01 1xsfA18 GLN 59 HA 0.23 0.06 0.45 -0.75 4.36 4.35 1xsfA18 GLN 59 HB2 0.38 0.08 0.21 -0.04 2.15 2.78 1xsfA18 GLN 59 HB3 0.12 -0.03 0.22 -0.04 2.02 2.29 1xsfA18 GLN 59 HG2 0.12 0.03 0.02 -0.04 2.40 2.54 1xsfA18 GLN 59 HG3 0.13 -0.04 -0.20 -0.04 2.39 2.24 1xsfA18 GLN 59 HE21 -0.07 0.21 0.13 -0.04 6.97 7.20 1xsfA18 GLN 59 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1xsfA18 GLY 60 H 0.07 0.11 -0.17 -0.55 8.43 7.90 1xsfA18 GLY 60 HA2 0.09 0.15 0.44 -0.51 4.01 4.18 1xsfA18 GLY 60 HA3 0.06 0.10 0.29 -0.51 4.01 3.96 1xsfA18 THR 61 H 0.06 0.07 -0.12 -0.55 8.28 7.74 1xsfA18 THR 61 HA 0.09 0.13 0.49 -0.75 4.39 4.35 1xsfA18 THR 61 HB 0.23 0.02 0.06 -0.04 4.32 4.59 1xsfA18 THR 61 HG23 0.18 0.02 -0.05 -0.04 1.22 1.33 1xsfA18 TRP 62 H 0.15 0.68 -0.19 -0.55 7.97 8.06 1xsfA18 TRP 62 HA -0.12 0.02 0.34 -0.75 4.62 4.12 1xsfA18 TRP 62 HB2 -0.58 0.07 -0.07 -0.04 3.23 2.61 1xsfA18 TRP 62 HB3 -0.10 0.11 0.17 -0.04 3.23 3.37 1xsfA18 TRP 62 HD1 -0.03 0.10 -0.23 -0.04 7.22 7.02 1xsfA18 TRP 62 HE1 -0.01 0.27 -0.41 -0.04 10.20 10.01 1xsfA18 TRP 62 HE3 -1.03 0.03 -0.07 -0.04 7.59 6.47 1xsfA18 TRP 62 HZ2 0.07 0.23 -0.22 -0.04 7.44 7.48 1xsfA18 TRP 62 HZ3 0.17 -0.01 -0.02 -0.04 7.13 7.23 1xsfA18 TRP 62 HH2 0.08 0.02 -0.16 -0.04 7.19 7.10 1xsfA18 GLU 63 H 0.26 0.64 -0.19 -0.55 8.60 8.76 1xsfA18 GLU 63 HA 0.09 -0.17 0.48 -0.75 4.29 3.94 1xsfA18 GLU 63 HB2 0.18 -0.01 0.16 -0.04 2.09 2.38 1xsfA18 GLU 63 HB3 0.12 0.11 0.26 -0.04 1.99 2.44 1xsfA18 GLU 63 HG2 0.05 0.07 -0.24 -0.04 2.34 2.18 1xsfA18 GLU 63 HG3 0.06 -0.07 0.06 -0.04 2.34 2.35 1xsfA18 ALA 64 H 0.08 0.34 -0.33 -0.55 8.40 7.94 1xsfA18 ALA 64 HA 0.02 0.04 0.37 -0.75 4.34 4.01 1xsfA18 ALA 64 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 1xsfA18 ASN 65 H 0.03 0.44 -0.16 -0.55 8.53 8.29 1xsfA18 ASN 65 HA -0.01 0.14 0.67 -0.75 4.76 4.80 1xsfA18 ASN 65 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.84 1xsfA18 ASN 65 HB3 -0.03 -0.01 0.17 -0.04 2.79 2.88 1xsfA18 ASN 65 HD21 0.21 0.38 0.06 -0.04 7.03 7.64 1xsfA18 ASN 65 HD22 0.11 -0.13 -0.02 -0.04 7.74 7.65 1xsfA18 GLY 66 H -0.10 0.12 -0.47 -0.55 8.43 7.45 1xsfA18 GLY 66 HA2 -0.09 0.06 0.28 -0.51 4.01 3.75 1xsfA18 GLY 66 HA3 -0.09 0.15 0.42 -0.51 4.01 3.98 1xsfA18 GLY 67 H -0.52 0.53 0.12 -0.55 8.43 8.03 1xsfA18 GLY 67 HA2 -0.20 0.13 0.51 -0.51 4.01 3.94 1xsfA18 GLY 67 HA3 -2.04 0.03 0.22 -0.51 4.01 1.72 1xsfA18 LEU 68 H 0.01 0.13 -0.20 -0.55 8.37 7.76 1xsfA18 LEU 68 HA 0.36 0.04 -0.74 -0.75 4.35 3.25 1xsfA18 LEU 68 HB2 0.04 0.07 -0.10 -0.04 1.64 1.61 1xsfA18 LEU 68 HB3 0.09 0.03 0.01 -0.04 1.64 1.74 1xsfA18 LEU 68 HG 0.40 -0.03 0.01 -0.04 1.64 1.97 1xsfA18 LEU 68 HD13 0.08 -0.02 0.07 -0.04 0.93 1.02 1xsfA18 LEU 68 HD23 0.10 0.01 0.05 -0.04 0.89 1.01 1xsfA18 ARG 69 H -0.18 0.13 -0.88 -0.55 8.46 6.98 1xsfA18 ARG 69 HA -0.12 0.10 0.40 -0.75 4.34 3.96 1xsfA18 ARG 69 HB2 -0.33 0.00 0.00 -0.04 1.90 1.54 1xsfA18 ARG 69 HB3 -0.24 -0.02 -0.01 -0.04 1.80 1.48 1xsfA18 ARG 69 HG2 -0.71 0.08 -0.09 -0.04 1.67 0.91 1xsfA18 ARG 69 HG3 -1.74 -0.03 -0.16 -0.04 1.67 -0.29 1xsfA18 ARG 69 HD2 -0.53 0.05 0.05 -0.04 3.22 2.74 1xsfA18 ARG 69 HD3 -0.39 -0.07 -0.02 -0.04 3.22 2.71 1xsfA18 TYR 70 H -0.14 0.47 -0.16 -0.55 8.29 7.91 1xsfA18 TYR 70 HA 0.03 0.14 0.75 -0.75 4.56 4.72 1xsfA18 TYR 70 HB2 0.10 0.06 0.09 -0.04 3.06 3.27 1xsfA18 TYR 70 HB3 0.04 -0.11 0.10 -0.04 2.98 2.97 1xsfA18 TYR 70 HD2 -0.12 0.01 0.09 -0.04 7.15 7.10 1xsfA18 TYR 70 HE2 -0.14 0.05 -0.06 -0.04 6.85 6.66 1xsfA18 ALA 71 H 0.29 0.45 -0.11 -0.55 8.40 8.48 1xsfA18 ALA 71 HA 0.12 0.17 0.31 -0.75 4.34 4.19 1xsfA18 ALA 71 HB3 0.17 0.05 -0.02 -0.04 1.41 1.57 1xsfA18 PRO 72 HA 0.25 -0.06 0.34 -0.51 4.44 4.47 1xsfA18 PRO 72 HB2 -0.07 0.01 0.01 -0.04 2.28 2.20 1xsfA18 PRO 72 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1xsfA18 PRO 72 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1xsfA18 PRO 72 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1xsfA18 PRO 72 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 1xsfA18 PRO 72 HD3 0.06 0.34 0.14 -0.04 3.65 4.15 1xsfA18 ARG 73 H -0.13 0.15 -1.12 -0.55 8.46 6.81 1xsfA18 ARG 73 HA -1.36 0.08 0.51 -0.75 4.34 2.81 1xsfA18 ARG 73 HB2 -1.25 -0.07 0.00 -0.04 1.90 0.54 1xsfA18 ARG 73 HB3 -0.71 0.15 -0.27 -0.04 1.80 0.93 1xsfA18 ARG 73 HG2 -0.26 -0.01 -0.11 -0.04 1.67 1.24 1xsfA18 ARG 73 HG3 -0.33 -0.16 -0.33 -0.04 1.67 0.80 1xsfA18 ARG 73 HD2 -0.23 0.03 -0.15 -0.04 3.22 2.83 1xsfA18 ARG 73 HD3 -0.16 0.09 -0.16 -0.04 3.22 2.95 1xsfA18 ALA 74 H -1.25 0.16 0.08 -0.55 8.40 6.85 1xsfA18 ALA 74 HA -0.53 0.07 0.33 -0.75 4.34 3.45 1xsfA18 ALA 74 HB3 -0.29 -0.01 0.01 -0.04 1.41 1.07 1xsfA18 ASP 75 H -0.28 -0.04 -0.34 -0.55 8.40 7.19 1xsfA18 ASP 75 HA 0.06 0.43 0.55 -0.75 4.63 4.92 1xsfA18 ASP 75 HB2 0.02 0.12 0.05 -0.04 2.71 2.86 1xsfA18 ASP 75 HB3 0.04 -0.09 -0.03 -0.04 2.70 2.58 1xsfA18 LEU 76 H -0.10 0.15 -0.78 -0.55 8.37 7.09 1xsfA18 LEU 76 HA -0.01 0.20 0.89 -0.75 4.35 4.68 1xsfA18 LEU 76 HB2 -0.10 -0.09 -0.08 -0.04 1.64 1.33 1xsfA18 LEU 76 HB3 -0.03 0.03 0.06 -0.04 1.64 1.65 1xsfA18 LEU 76 HG 0.02 0.05 -0.11 -0.04 1.64 1.55 1xsfA18 LEU 76 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1xsfA18 LEU 76 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.80 1xsfA18 ALA 77 H 0.09 0.11 0.03 -0.55 8.40 8.09 1xsfA18 ALA 77 HA 0.07 0.23 0.83 -0.75 4.34 4.72 1xsfA18 ALA 77 HB3 0.21 0.00 -0.04 -0.04 1.41 1.54 1xsfA18 THR 78 H 0.03 0.10 0.14 -0.55 8.28 8.00 1xsfA18 THR 78 HA -0.05 0.26 0.37 -0.75 4.39 4.22 1xsfA18 THR 78 HB -0.17 -0.06 0.13 -0.04 4.32 4.19 1xsfA18 THR 78 HG23 -0.03 0.07 0.01 -0.04 1.22 1.23 1xsfA18 ARG 79 H -0.51 0.25 0.15 -0.55 8.46 7.80 1xsfA18 ARG 79 HA -1.35 0.06 0.26 -0.75 4.34 2.56 1xsfA18 ARG 79 HB2 -0.53 0.02 0.10 -0.04 1.90 1.46 1xsfA18 ARG 79 HB3 -0.86 0.02 0.01 -0.04 1.80 0.93 1xsfA18 ARG 79 HG2 -3.50 -0.01 0.07 -0.04 1.67 -1.82 1xsfA18 ARG 79 HG3 -1.11 -0.03 0.16 -0.04 1.67 0.64 1xsfA18 ARG 79 HD2 -0.51 0.01 0.05 -0.04 3.22 2.72 1xsfA18 ARG 79 HD3 -0.40 0.14 0.11 -0.04 3.22 3.02 1xsfA18 GLU 80 H -0.21 0.11 -0.29 -0.55 8.60 7.66 1xsfA18 GLU 80 HA -0.10 0.04 0.29 -0.75 4.29 3.77 1xsfA18 GLU 80 HB2 -0.09 0.05 0.03 -0.04 2.09 2.04 1xsfA18 GLU 80 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 1xsfA18 GLU 80 HG2 -0.09 -0.08 -0.04 -0.04 2.34 2.10 1xsfA18 GLU 80 HG3 -0.10 0.05 -0.11 -0.04 2.34 2.13 1xsfA18 GLU 81 H -0.09 0.42 -0.25 -0.55 8.60 8.14 1xsfA18 GLU 81 HA -0.52 0.10 0.49 -0.75 4.29 3.60 1xsfA18 GLU 81 HB2 -0.11 0.03 0.07 -0.04 2.09 2.04 1xsfA18 GLU 81 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1xsfA18 GLU 81 HG2 0.39 0.05 -0.15 -0.04 2.34 2.60 1xsfA18 GLU 81 HG3 0.28 0.01 -0.53 -0.04 2.34 2.06 1xsfA18 GLN 82 H 0.17 0.42 -0.11 -0.55 8.47 8.41 1xsfA18 GLN 82 HA 0.28 0.01 0.33 -0.75 4.36 4.22 1xsfA18 GLN 82 HB2 0.87 0.07 0.07 -0.04 2.15 3.12 1xsfA18 GLN 82 HB3 0.40 -0.08 0.03 -0.04 2.02 2.33 1xsfA18 GLN 82 HG2 0.53 -0.05 0.14 -0.04 2.40 2.98 1xsfA18 GLN 82 HG3 0.81 -0.05 0.03 -0.04 2.39 3.14 1xsfA18 GLN 82 HE21 0.37 0.13 -0.07 -0.04 6.97 7.36 1xsfA18 GLN 82 HE22 0.52 0.08 -0.01 -0.04 7.69 8.24 1xsfA18 ILE 83 H -0.02 0.59 -0.35 -0.55 8.25 7.92 1xsfA18 ILE 83 HA -0.98 0.00 0.42 -0.75 4.18 2.86 1xsfA18 ILE 83 HB -0.07 0.16 0.11 -0.04 1.89 2.05 1xsfA18 ILE 83 HG12 0.43 -0.13 -0.02 -0.04 1.49 1.73 1xsfA18 ILE 83 HG13 0.28 0.07 -0.02 -0.04 1.21 1.50 1xsfA18 ILE 83 HG23 0.14 -0.03 -0.18 -0.04 0.93 0.82 1xsfA18 ILE 83 HD13 0.09 -0.03 -0.16 -0.04 0.88 0.75 1xsfA18 ALA 84 H -0.28 0.44 -0.21 -0.55 8.40 7.80 1xsfA18 ALA 84 HA -0.17 0.00 0.30 -0.75 4.34 3.71 1xsfA18 ALA 84 HB3 -0.37 0.04 0.14 -0.04 1.41 1.17 1xsfA18 VAL 85 H -0.37 0.63 -0.05 -0.55 8.24 7.89 1xsfA18 VAL 85 HA -0.17 0.17 0.26 -0.75 4.13 3.63 1xsfA18 VAL 85 HB -0.33 -0.04 0.06 -0.04 2.12 1.77 1xsfA18 VAL 85 HG13 -0.41 -0.03 -0.17 -0.04 0.97 0.32 1xsfA18 VAL 85 HG23 -0.66 0.09 -0.08 -0.04 0.95 0.26 1xsfA18 ALA 86 H -0.39 0.52 -0.10 -0.55 8.40 7.88 1xsfA18 ALA 86 HA -0.52 0.01 0.41 -0.75 4.34 3.49 1xsfA18 ALA 86 HB3 -1.42 0.02 0.07 -0.04 1.41 0.04 1xsfA18 GLU 87 H -0.54 0.37 -0.54 -0.55 8.60 7.35 1xsfA18 GLU 87 HA 0.14 -0.05 0.42 -0.75 4.29 4.05 1xsfA18 GLU 87 HB2 0.23 -0.12 0.07 -0.04 2.09 2.24 1xsfA18 GLU 87 HB3 -0.01 0.38 0.17 -0.04 1.99 2.48 1xsfA18 GLU 87 HG2 -0.03 -0.11 -0.02 -0.04 2.34 2.15 1xsfA18 GLU 87 HG3 -0.09 0.32 0.09 -0.04 2.34 2.61 1xsfA18 VAL 88 H -0.12 0.45 -0.23 -0.55 8.24 7.79 1xsfA18 VAL 88 HA -0.03 0.06 0.57 -0.75 4.13 3.97 1xsfA18 VAL 88 HB -0.03 0.10 0.16 -0.04 2.12 2.31 1xsfA18 VAL 88 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1xsfA18 VAL 88 HG23 -0.04 0.11 0.13 -0.04 0.95 1.11 1xsfA18 THR 89 H -0.02 0.32 -0.31 -0.55 8.28 7.72 1xsfA18 THR 89 HA 0.04 0.07 0.38 -0.75 4.39 4.13 1xsfA18 THR 89 HB 0.58 0.05 0.09 -0.04 4.32 5.00 1xsfA18 THR 89 HG23 -0.07 -0.03 0.01 -0.04 1.22 1.09 1xsfA18 ARG 90 H 0.03 0.72 -0.00 -0.55 8.46 8.66 1xsfA18 ARG 90 HA 0.02 -0.22 0.44 -0.75 4.34 3.82 1xsfA18 ARG 90 HB2 -2.23 -0.10 0.10 -0.04 1.90 -0.37 1xsfA18 ARG 90 HB3 -0.68 0.11 0.09 -0.04 1.80 1.29 1xsfA18 ARG 90 HG2 -0.30 -0.07 0.04 -0.04 1.67 1.30 1xsfA18 ARG 90 HG3 -0.21 0.43 0.17 -0.04 1.67 2.02 1xsfA18 ARG 90 HD2 -0.43 -0.02 -0.49 -0.04 3.22 2.24 1xsfA18 ARG 90 HD3 -0.72 -0.09 -0.06 -0.04 3.22 2.31 1xsfA18 LEU 91 H -0.07 0.43 -0.47 -0.55 8.37 7.71 1xsfA18 LEU 91 HA -0.05 0.04 0.27 -0.75 4.35 3.85 1xsfA18 LEU 91 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 1xsfA18 LEU 91 HB3 -0.02 0.00 0.12 -0.04 1.64 1.69 1xsfA18 LEU 91 HG -0.02 0.35 0.24 -0.04 1.64 2.17 1xsfA18 LEU 91 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 1xsfA18 LEU 91 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 1xsfA18 ARG 92 H -0.01 0.22 -0.40 -0.55 8.46 7.72 1xsfA18 ARG 92 HA 0.01 0.11 0.57 -0.75 4.34 4.28 1xsfA18 ARG 92 HB2 0.01 -0.01 0.13 -0.04 1.90 1.98 1xsfA18 ARG 92 HB3 0.01 -0.03 0.07 -0.04 1.80 1.80 1xsfA18 ARG 92 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 1xsfA18 ARG 92 HG3 0.00 0.26 0.18 -0.04 1.67 2.07 1xsfA18 ARG 92 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1xsfA18 ARG 92 HD3 0.01 0.01 -0.14 -0.04 3.22 3.05 1xsfA18 GLN 93 H 0.02 0.26 0.03 -0.55 8.47 8.23 1xsfA18 GLN 93 HA 0.03 0.20 0.49 -0.75 4.36 4.33 1xsfA18 GLN 93 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1xsfA18 GLN 93 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 1xsfA18 GLN 93 HG2 0.08 0.28 0.20 -0.04 2.40 2.92 1xsfA18 GLN 93 HG3 0.12 -0.35 -0.12 -0.04 2.39 1.99 1xsfA18 GLN 93 HE21 -0.20 0.02 -0.05 -0.04 6.97 6.71 1xsfA18 GLN 93 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.59 1xsfA18 GLY 94 H 0.01 0.38 0.15 -0.55 8.43 8.42 1xsfA18 GLY 94 HA2 0.15 0.14 0.33 -0.51 4.01 4.12 1xsfA18 GLY 94 HA3 0.16 0.20 0.63 -0.51 4.01 4.49 1xsfA18 TRP 95 H 0.00 0.11 0.20 -0.55 7.97 7.74 1xsfA18 TRP 95 HA 0.63 -0.05 0.33 -0.75 4.62 4.77 1xsfA18 TRP 95 HB2 0.03 0.29 0.08 -0.04 3.23 3.59 1xsfA18 TRP 95 HB3 0.05 -0.01 0.19 -0.04 3.23 3.42 1xsfA18 TRP 95 HD1 -0.03 0.22 -0.42 -0.04 7.22 6.94 1xsfA18 TRP 95 HE1 -0.14 -0.05 0.00 -0.04 10.20 9.97 1xsfA18 TRP 95 HE3 -0.73 -0.00 -0.01 -0.04 7.59 6.81 1xsfA18 TRP 95 HZ2 -0.43 0.02 0.00 -0.04 7.44 7.00 1xsfA18 TRP 95 HZ3 -2.51 0.00 -0.21 -0.04 7.13 4.37 1xsfA18 TRP 95 HH2 -1.85 0.01 -0.04 -0.04 7.19 5.27 1xsfA18 GLY 96 H 0.22 0.07 -0.92 -0.55 8.43 7.25 1xsfA18 GLY 96 HA2 0.13 0.15 0.24 -0.51 4.01 4.02 1xsfA18 GLY 96 HA3 0.08 0.09 0.13 -0.51 4.01 3.80 1xsfA18 ALA 97 H 0.03 -0.03 -0.39 -0.55 8.40 7.46 1xsfA18 ALA 97 HA -0.18 0.15 0.55 -0.75 4.34 4.11 1xsfA18 ALA 97 HB3 -0.71 -0.01 -0.00 -0.04 1.41 0.64 1xsfA18 TRP 98 H 0.36 0.18 -0.51 -0.55 7.97 7.46 1xsfA18 TRP 98 HA 0.09 0.20 0.90 -0.75 4.62 5.06 1xsfA18 TRP 98 HB2 0.29 0.00 0.19 -0.04 3.23 3.67 1xsfA18 TRP 98 HB3 0.19 -0.09 0.01 -0.04 3.23 3.31 1xsfA18 TRP 98 HD1 0.18 0.03 -0.04 -0.04 7.22 7.35 1xsfA18 TRP 98 HE1 0.07 0.18 -0.06 -0.04 10.20 10.35 1xsfA18 TRP 98 HE3 0.04 -0.13 -0.02 -0.04 7.59 7.44 1xsfA18 TRP 98 HZ2 -0.93 -0.05 -0.03 -0.04 7.44 6.39 1xsfA18 TRP 98 HZ3 -0.18 -0.08 -0.23 -0.04 7.13 6.60 1xsfA18 TRP 98 HH2 -0.33 0.06 0.08 -0.04 7.19 6.96 1xsfA18 PRO 99 HA 0.09 0.20 0.26 -0.51 4.44 4.49 1xsfA18 PRO 99 HB2 0.07 -0.14 0.22 -0.04 2.28 2.39 1xsfA18 PRO 99 HB3 0.05 0.10 0.17 -0.04 2.02 2.29 1xsfA18 PRO 99 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1xsfA18 PRO 99 HG3 0.03 0.13 0.02 -0.04 2.03 2.18 1xsfA18 PRO 99 HD2 0.15 0.02 0.15 -0.04 3.68 3.96 1xsfA18 PRO 99 HD3 0.04 0.52 0.27 -0.04 3.65 4.44 1xsfA18 VAL 100 H 0.05 0.22 0.14 -0.55 8.24 8.11 1xsfA18 VAL 100 HA 0.02 0.09 0.34 -0.75 4.13 3.82 1xsfA18 VAL 100 HB 0.01 0.05 0.02 -0.04 2.12 2.16 1xsfA18 VAL 100 HG13 0.01 0.02 0.07 -0.04 0.97 1.03 1xsfA18 VAL 100 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1xsfA18 CYS 101 H 0.08 0.07 -0.50 -0.55 8.50 7.60 1xsfA18 CYS 101 HA 0.02 0.12 0.34 -0.75 4.58 4.31 1xsfA18 CYS 101 HB2 0.19 -0.00 -0.05 -0.04 2.97 3.07 1xsfA18 CYS 101 HB3 0.10 0.00 0.06 -0.04 2.97 3.09 1xsfA18 ALA 102 H 0.13 0.39 -0.38 -0.55 8.40 8.00 1xsfA18 ALA 102 HA -0.20 0.05 0.46 -0.75 4.34 3.89 1xsfA18 ALA 102 HB3 0.17 0.05 0.11 -0.04 1.41 1.70 1xsfA18 ALA 103 H -0.02 0.39 -0.13 -0.55 8.40 8.09 1xsfA18 ALA 103 HA -0.15 0.01 0.44 -0.75 4.34 3.89 1xsfA18 ALA 103 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1xsfA18 ARG 104 H -0.06 0.69 -0.13 -0.55 8.46 8.40 1xsfA18 ARG 104 HA -0.07 0.06 0.43 -0.75 4.34 4.01 1xsfA18 ARG 104 HB2 -0.03 0.14 0.10 -0.04 1.90 2.07 1xsfA18 ARG 104 HB3 -0.04 -0.00 -0.05 -0.04 1.80 1.67 1xsfA18 ARG 104 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1xsfA18 ARG 104 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.59 1xsfA18 ARG 104 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1xsfA18 ARG 104 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1xsfA18 ALA 105 H -0.17 0.16 -0.62 -0.55 8.40 7.23 1xsfA18 ALA 105 HA -0.14 0.04 0.52 -0.75 4.34 4.01 1xsfA18 ALA 105 HB3 -0.26 -0.05 0.13 -0.04 1.41 1.18 1xsfA18 GLY 106 H -0.30 0.26 -0.34 -0.55 8.43 7.51 1xsfA18 GLY 106 HA2 -0.25 0.06 0.28 -0.51 4.01 3.59 1xsfA18 GLY 106 HA3 -0.29 0.10 0.83 -0.51 4.01 4.15 1xsfA18 ALA 107 H -0.44 0.16 0.15 -0.55 8.40 7.72 1xsfA18 ALA 107 HA -1.87 -0.07 0.29 -0.75 4.34 1.93 1xsfA18 ALA 107 HB3 -0.46 -0.00 -0.11 -0.04 1.41 0.80 1xsfA18 ARG 108 H -1.02 0.01 0.03 -0.55 8.46 6.94 1xsfA18 ARG 108 HA -0.03 0.13 0.28 -0.75 4.34 3.96 1xsfA18 ARG 108 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 1xsfA18 ARG 108 HB3 -0.11 0.14 0.02 -0.04 1.80 1.80 1xsfA18 ARG 108 HG2 -0.14 -0.01 -0.11 -0.04 1.67 1.37 1xsfA18 ARG 108 HG3 -0.37 0.22 -0.40 -0.04 1.67 1.08 1xsfA18 ARG 108 HD2 -0.10 0.01 0.02 -0.04 3.22 3.10 1xsfA18 ARG 108 HD3 0.13 -0.07 0.02 -0.04 3.22 3.26