============================================================================= 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 32.004 12.376 -29.502 -99.200 -91.000 TRP 31 1.040 10.439 2.322 -0.859 -99.200 -91.000 TRP6 31 1.020 9.981 2.771 1.390 -99.200 -91.000 TRP 43 1.040 5.478 -6.410 -3.694 -99.200 -91.000 TRP6 43 1.020 6.351 -4.247 -3.370 -99.200 -91.000 TYR 51 0.840 -2.368 -1.283 9.540 -99.200 -91.000 TYR 52 0.840 -5.803 -2.203 2.160 -99.200 -91.000 PHE 57 1.000 2.462 2.176 1.853 -99.200 -91.000 TRP 62 1.040 -2.639 3.312 -0.870 -99.200 -91.000 TRP6 62 1.020 -0.776 2.231 -1.839 -99.200 -91.000 TYR 70 0.840 0.969 6.519 -6.575 -99.200 -91.000 TRP 95 1.040 14.928 4.805 4.779 -99.200 -91.000 TRP6 95 1.020 14.118 3.717 2.857 -99.200 -91.000 TRP 98 1.040 8.310 1.440 5.842 -99.200 -91.000 TRP6 98 1.020 8.163 3.725 5.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA11 ASN 1 HA 0.00 -0.13 0.21 -0.75 4.76 4.08 1xsfA11 ASN 1 HB2 0.00 0.10 -0.09 -0.04 2.88 2.85 1xsfA11 ASN 1 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1xsfA11 ASN 1 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1xsfA11 ASN 1 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1xsfA11 VAL 2 H 0.00 0.10 0.07 -0.55 8.24 7.87 1xsfA11 VAL 2 HA 0.00 0.12 0.47 -0.75 4.13 3.96 1xsfA11 VAL 2 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1xsfA11 VAL 2 HG13 0.00 0.00 -0.01 -0.04 0.97 0.93 1xsfA11 VAL 2 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1xsfA11 VAL 3 H 0.00 0.01 -0.21 -0.55 8.24 7.50 1xsfA11 VAL 3 HA 0.01 0.10 0.66 -0.75 4.13 4.15 1xsfA11 VAL 3 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 1xsfA11 VAL 3 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1xsfA11 VAL 3 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1xsfA11 VAL 4 H 0.01 0.24 0.16 -0.55 8.24 8.09 1xsfA11 VAL 4 HA -0.00 0.11 0.54 -0.75 4.13 4.03 1xsfA11 VAL 4 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 1xsfA11 VAL 4 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1xsfA11 VAL 4 HG23 -0.00 0.07 0.00 -0.04 0.95 0.98 1xsfA11 THR 5 H -0.01 0.17 0.08 -0.55 8.28 7.98 1xsfA11 THR 5 HA 0.01 0.22 0.92 -0.75 4.39 4.78 1xsfA11 THR 5 HB 0.00 0.01 0.04 -0.04 4.32 4.33 1xsfA11 THR 5 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1xsfA11 PRO 6 HA -0.11 0.09 0.42 -0.51 4.44 4.33 1xsfA11 PRO 6 HB2 -0.62 0.01 -0.14 -0.04 2.28 1.49 1xsfA11 PRO 6 HB3 -0.17 0.04 0.03 -0.04 2.02 1.88 1xsfA11 PRO 6 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 1xsfA11 PRO 6 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.96 1xsfA11 PRO 6 HD2 0.06 0.07 0.15 -0.04 3.68 3.91 1xsfA11 PRO 6 HD3 0.02 0.31 0.08 -0.04 3.65 4.02 1xsfA11 ALA 7 H -0.18 0.18 0.09 -0.55 8.40 7.94 1xsfA11 ALA 7 HA -0.08 0.09 0.86 -0.75 4.34 4.45 1xsfA11 ALA 7 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1xsfA11 HIS 8 H -0.09 0.30 0.04 -0.55 8.41 8.11 1xsfA11 HIS 8 HA 0.00 0.19 0.71 -0.75 4.63 4.78 1xsfA11 HIS 8 HB2 0.00 -0.02 0.01 -0.04 3.26 3.22 1xsfA11 HIS 8 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 1xsfA11 HIS 8 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 1xsfA11 HIS 8 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 1xsfA11 GLU 9 H 0.03 -0.07 -0.15 -0.55 8.60 7.87 1xsfA11 GLU 9 HA 0.04 0.09 0.45 -0.75 4.29 4.12 1xsfA11 GLU 9 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 1xsfA11 GLU 9 HB3 0.02 -0.06 0.10 -0.04 1.99 2.00 1xsfA11 GLU 9 HG2 0.03 -0.00 0.05 -0.04 2.34 2.37 1xsfA11 GLU 9 HG3 0.05 0.02 0.00 -0.04 2.34 2.36 1xsfA11 ALA 10 H 0.02 0.07 0.14 -0.55 8.40 8.08 1xsfA11 ALA 10 HA 0.01 -0.06 0.35 -0.75 4.34 3.89 1xsfA11 ALA 10 HB3 0.00 0.08 0.12 -0.04 1.41 1.57 1xsfA11 VAL 11 H 0.02 -0.02 0.02 -0.55 8.24 7.71 1xsfA11 VAL 11 HA 0.02 0.21 0.32 -0.75 4.13 3.92 1xsfA11 VAL 11 HB 0.01 -0.10 0.02 -0.04 2.12 2.01 1xsfA11 VAL 11 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 1xsfA11 VAL 11 HG23 0.02 0.00 0.03 -0.04 0.95 0.97 1xsfA11 VAL 12 H 0.01 -0.11 -0.30 -0.55 8.24 7.30 1xsfA11 VAL 12 HA 0.01 -0.05 0.26 -0.75 4.13 3.59 1xsfA11 VAL 12 HB 0.01 0.19 -0.25 -0.04 2.12 2.02 1xsfA11 VAL 12 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1xsfA11 VAL 12 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.78 1xsfA11 ARG 13 H 0.01 0.04 -0.03 -0.55 8.46 7.92 1xsfA11 ARG 13 HA 0.00 0.22 0.93 -0.75 4.34 4.75 1xsfA11 ARG 13 HB2 0.01 -0.09 0.09 -0.04 1.90 1.87 1xsfA11 ARG 13 HB3 0.01 0.07 -0.06 -0.04 1.80 1.77 1xsfA11 ARG 13 HG2 0.01 0.09 -0.00 -0.04 1.67 1.72 1xsfA11 ARG 13 HG3 0.01 -0.04 -0.18 -0.04 1.67 1.42 1xsfA11 ARG 13 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1xsfA11 ARG 13 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1xsfA11 VAL 14 H 0.00 0.28 0.14 -0.55 8.24 8.11 1xsfA11 VAL 14 HA 0.00 0.14 0.82 -0.75 4.13 4.34 1xsfA11 VAL 14 HB 0.00 0.04 -0.03 -0.04 2.12 2.09 1xsfA11 VAL 14 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1xsfA11 VAL 14 HG23 0.00 0.05 -0.19 -0.04 0.95 0.77 1xsfA11 GLY 15 H 0.00 0.08 0.07 -0.55 8.43 8.03 1xsfA11 GLY 15 HA2 0.00 -0.04 0.36 -0.51 4.01 3.83 1xsfA11 GLY 15 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1xsfA11 THR 16 H 0.00 0.08 0.11 -0.55 8.28 7.92 1xsfA11 THR 16 HA 0.00 0.15 0.34 -0.75 4.39 4.12 1xsfA11 THR 16 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 1xsfA11 THR 16 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1xsfA11 LYS 17 H 0.00 -0.04 -0.19 -0.55 8.42 7.63 1xsfA11 LYS 17 HA 0.00 0.31 0.95 -0.75 4.32 4.83 1xsfA11 LYS 17 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 1xsfA11 LYS 17 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.79 1xsfA11 LYS 17 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1xsfA11 LYS 17 HG3 -0.00 -0.14 0.06 -0.04 1.46 1.33 1xsfA11 LYS 17 HD2 -0.00 0.01 0.21 -0.04 1.69 1.86 1xsfA11 LYS 17 HD3 -0.00 0.04 0.03 -0.04 1.68 1.71 1xsfA11 LYS 17 HE2 -0.00 -0.15 0.07 -0.04 2.99 2.86 1xsfA11 LYS 17 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 1xsfA11 PRO 18 HA 0.00 -0.03 0.46 -0.51 4.44 4.36 1xsfA11 PRO 18 HB2 0.00 -0.01 0.07 -0.04 2.28 2.29 1xsfA11 PRO 18 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1xsfA11 PRO 18 HG2 0.00 0.05 0.21 -0.04 2.03 2.25 1xsfA11 PRO 18 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1xsfA11 PRO 18 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1xsfA11 PRO 18 HD3 0.00 0.32 -0.07 -0.04 3.65 3.87 1xsfA11 GLY 19 H -0.00 0.15 0.28 -0.55 8.43 8.30 1xsfA11 GLY 19 HA2 -0.01 0.22 0.64 -0.51 4.01 4.35 1xsfA11 GLY 19 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 1xsfA11 THR 20 H -0.00 -0.04 0.03 -0.55 8.28 7.72 1xsfA11 THR 20 HA -0.00 0.05 0.35 -0.75 4.39 4.04 1xsfA11 THR 20 HB 0.00 0.03 0.03 -0.04 4.32 4.33 1xsfA11 THR 20 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1xsfA11 GLU 21 H -0.00 0.16 -0.28 -0.55 8.60 7.93 1xsfA11 GLU 21 HA -0.00 0.16 0.80 -0.75 4.29 4.49 1xsfA11 GLU 21 HB2 0.00 -0.02 -0.09 -0.04 2.09 1.94 1xsfA11 GLU 21 HB3 0.00 0.04 -0.13 -0.04 1.99 1.86 1xsfA11 GLU 21 HG2 -0.00 0.08 -0.12 -0.04 2.34 2.26 1xsfA11 GLU 21 HG3 0.00 -0.12 -0.47 -0.04 2.34 1.70 1xsfA11 VAL 22 H 0.00 0.13 0.04 -0.55 8.24 7.86 1xsfA11 VAL 22 HA 0.01 0.25 0.84 -0.75 4.13 4.46 1xsfA11 VAL 22 HB 0.01 -0.07 0.13 -0.04 2.12 2.14 1xsfA11 VAL 22 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 1xsfA11 VAL 22 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1xsfA11 PRO 23 HA 0.01 0.05 0.32 -0.51 4.44 4.32 1xsfA11 PRO 23 HB2 0.02 -0.03 0.01 -0.04 2.28 2.24 1xsfA11 PRO 23 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1xsfA11 PRO 23 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1xsfA11 PRO 23 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1xsfA11 PRO 23 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1xsfA11 PRO 23 HD3 0.01 0.56 0.33 -0.04 3.65 4.51 1xsfA11 PRO 24 HA 0.02 -0.01 0.51 -0.51 4.44 4.44 1xsfA11 PRO 24 HB2 0.02 0.02 -0.11 -0.04 2.28 2.17 1xsfA11 PRO 24 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1xsfA11 PRO 24 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 1xsfA11 PRO 24 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1xsfA11 PRO 24 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1xsfA11 PRO 24 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 1xsfA11 VAL 25 H 0.03 0.05 0.15 -0.55 8.24 7.93 1xsfA11 VAL 25 HA 0.06 0.17 0.37 -0.75 4.13 3.97 1xsfA11 VAL 25 HB 0.08 -0.08 0.11 -0.04 2.12 2.19 1xsfA11 VAL 25 HG13 0.14 -0.04 -0.13 -0.04 0.97 0.89 1xsfA11 VAL 25 HG23 0.02 0.04 0.02 -0.04 0.95 1.00 1xsfA11 ILE 26 H 0.08 0.23 0.20 -0.55 8.25 8.21 1xsfA11 ILE 26 HA 0.06 0.15 0.20 -0.75 4.18 3.83 1xsfA11 ILE 26 HB 0.06 -0.00 0.14 -0.04 1.89 2.05 1xsfA11 ILE 26 HG12 0.03 0.03 0.04 -0.04 1.49 1.54 1xsfA11 ILE 26 HG13 0.03 0.03 0.00 -0.04 1.21 1.23 1xsfA11 ILE 26 HG23 0.03 0.01 -0.06 -0.04 0.93 0.88 1xsfA11 ILE 26 HD13 0.04 0.02 0.11 -0.04 0.88 1.01 1xsfA11 ASP 27 H 0.16 0.14 -0.10 -0.55 8.40 8.06 1xsfA11 ASP 27 HA 0.05 0.20 0.48 -0.75 4.63 4.60 1xsfA11 ASP 27 HB2 0.26 0.03 0.04 -0.04 2.71 3.00 1xsfA11 ASP 27 HB3 0.07 0.01 0.15 -0.04 2.70 2.89 1xsfA11 GLY 28 H 0.20 0.30 -0.86 -0.55 8.43 7.53 1xsfA11 GLY 28 HA2 0.61 0.02 0.39 -0.51 4.01 4.52 1xsfA11 GLY 28 HA3 0.25 0.15 0.21 -0.51 4.01 4.12 1xsfA11 SER 29 H 0.09 0.23 -0.62 -0.55 8.46 7.62 1xsfA11 SER 29 HA 0.09 0.09 0.53 -0.75 4.49 4.45 1xsfA11 SER 29 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 1xsfA11 SER 29 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 1xsfA11 ILE 30 H -0.10 0.21 -0.10 -0.55 8.25 7.71 1xsfA11 ILE 30 HA -0.26 0.27 0.44 -0.75 4.18 3.89 1xsfA11 ILE 30 HB -0.77 -0.03 -0.08 -0.04 1.89 0.97 1xsfA11 ILE 30 HG12 -0.21 0.01 0.23 -0.04 1.49 1.49 1xsfA11 ILE 30 HG13 -0.39 0.01 0.02 -0.04 1.21 0.81 1xsfA11 ILE 30 HG23 -1.07 0.05 -0.39 -0.04 0.93 -0.52 1xsfA11 ILE 30 HD13 -0.25 0.04 0.01 -0.04 0.88 0.63 1xsfA11 TRP 31 H -0.00 0.37 -0.21 -0.55 7.97 7.58 1xsfA11 TRP 31 HA -0.02 0.07 0.26 -0.75 4.62 4.18 1xsfA11 TRP 31 HB2 0.21 -0.02 0.08 -0.04 3.23 3.45 1xsfA11 TRP 31 HB3 0.20 -0.04 -0.04 -0.04 3.23 3.31 1xsfA11 TRP 31 HD1 0.08 -0.16 -0.51 -0.04 7.22 6.58 1xsfA11 TRP 31 HE1 -0.10 -0.00 -0.15 -0.04 10.20 9.91 1xsfA11 TRP 31 HE3 -0.38 -0.05 -0.04 -0.04 7.59 7.08 1xsfA11 TRP 31 HZ2 -0.82 0.07 -0.16 -0.04 7.44 6.48 1xsfA11 TRP 31 HZ3 -3.22 -0.00 -0.06 -0.04 7.13 3.80 1xsfA11 TRP 31 HH2 -2.55 0.02 -0.01 -0.04 7.19 4.60 1xsfA11 ASP 32 H 0.33 0.42 -0.46 -0.55 8.40 8.15 1xsfA11 ASP 32 HA 0.46 -0.03 0.46 -0.75 4.63 4.77 1xsfA11 ASP 32 HB2 0.52 -0.06 0.10 -0.04 2.71 3.24 1xsfA11 ASP 32 HB3 0.24 0.15 0.21 -0.04 2.70 3.26 1xsfA11 ALA 33 H 0.07 0.53 -0.20 -0.55 8.40 8.25 1xsfA11 ALA 33 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1xsfA11 ALA 33 HB3 -0.05 0.05 0.13 -0.04 1.41 1.50 1xsfA11 ILE 34 H 0.00 0.61 -0.26 -0.55 8.25 8.05 1xsfA11 ILE 34 HA 0.02 0.08 0.47 -0.75 4.18 4.00 1xsfA11 ILE 34 HB 0.13 0.09 0.07 -0.04 1.89 2.13 1xsfA11 ILE 34 HG12 0.01 -0.07 -0.55 -0.04 1.49 0.83 1xsfA11 ILE 34 HG13 -0.14 0.36 -0.02 -0.04 1.21 1.37 1xsfA11 ILE 34 HG23 0.23 -0.04 -0.21 -0.04 0.93 0.87 1xsfA11 ILE 34 HD13 -0.18 -0.04 -0.14 -0.04 0.88 0.48 1xsfA11 ALA 35 H -0.04 0.56 -0.24 -0.55 8.40 8.13 1xsfA11 ALA 35 HA -0.19 0.14 0.49 -0.75 4.34 4.02 1xsfA11 ALA 35 HB3 -0.71 0.00 0.02 -0.04 1.41 0.68 1xsfA11 GLY 36 H -0.04 0.61 -0.34 -0.55 8.43 8.12 1xsfA11 GLY 36 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.73 1xsfA11 GLY 36 HA3 0.01 0.13 0.24 -0.51 4.01 3.87 1xsfA11 CYS 37 H -0.01 0.30 -0.56 -0.55 8.50 7.68 1xsfA11 CYS 37 HA -0.00 0.10 0.47 -0.75 4.58 4.39 1xsfA11 CYS 37 HB2 0.00 0.08 0.10 -0.04 2.97 3.11 1xsfA11 CYS 37 HB3 0.02 0.13 0.29 -0.04 2.97 3.37 1xsfA11 GLU 38 H 0.01 0.53 0.12 -0.55 8.60 8.71 1xsfA11 GLU 38 HA 0.01 0.12 0.33 -0.75 4.29 4.00 1xsfA11 GLU 38 HB2 0.06 -0.07 0.06 -0.04 2.09 2.10 1xsfA11 GLU 38 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1xsfA11 GLU 38 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 1xsfA11 GLU 38 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1xsfA11 ALA 39 H -0.04 0.28 0.00 -0.55 8.40 8.09 1xsfA11 ALA 39 HA -0.03 0.13 0.64 -0.75 4.34 4.33 1xsfA11 ALA 39 HB3 -0.12 0.01 0.20 -0.04 1.41 1.46 1xsfA11 GLY 40 H -0.03 0.16 -0.52 -0.55 8.43 7.49 1xsfA11 GLY 40 HA2 -0.01 0.20 0.25 -0.51 4.01 3.94 1xsfA11 GLY 40 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 1xsfA11 GLY 41 H -0.07 0.43 -0.19 -0.55 8.43 8.06 1xsfA11 GLY 41 HA2 -0.10 -0.08 -0.14 -0.51 4.01 3.19 1xsfA11 GLY 41 HA3 0.03 0.10 0.42 -0.51 4.01 4.05 1xsfA11 ASN 42 H -0.18 0.18 -0.15 -0.55 8.53 7.84 1xsfA11 ASN 42 HA 0.17 0.13 0.72 -0.75 4.76 5.02 1xsfA11 ASN 42 HB2 0.04 0.24 -0.26 -0.04 2.88 2.86 1xsfA11 ASN 42 HB3 0.01 0.05 0.06 -0.04 2.79 2.86 1xsfA11 ASN 42 HD21 0.03 0.06 -0.06 -0.04 7.03 7.02 1xsfA11 ASN 42 HD22 0.06 0.07 -0.25 -0.04 7.74 7.58 1xsfA11 TRP 43 H 0.46 0.30 0.13 -0.55 7.97 8.31 1xsfA11 TRP 43 HA 0.08 0.04 0.59 -0.75 4.62 4.57 1xsfA11 TRP 43 HB2 0.05 0.08 0.01 -0.04 3.23 3.33 1xsfA11 TRP 43 HB3 0.06 0.13 0.02 -0.04 3.23 3.40 1xsfA11 TRP 43 HD1 0.05 0.06 -0.06 -0.04 7.22 7.23 1xsfA11 TRP 43 HE1 0.07 0.10 -0.10 -0.04 10.20 10.23 1xsfA11 TRP 43 HE3 0.12 0.10 -0.09 -0.04 7.59 7.68 1xsfA11 TRP 43 HZ2 0.11 0.04 -0.02 -0.04 7.44 7.53 1xsfA11 TRP 43 HZ3 0.14 0.04 -0.02 -0.04 7.13 7.25 1xsfA11 TRP 43 HH2 0.18 0.01 -0.22 -0.04 7.19 7.12 1xsfA11 ALA 44 H 0.19 0.01 -0.13 -0.55 8.40 7.92 1xsfA11 ALA 44 HA 0.11 0.28 0.87 -0.75 4.34 4.84 1xsfA11 ALA 44 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 1xsfA11 ILE 45 H 0.08 -0.01 -0.34 -0.55 8.25 7.43 1xsfA11 ILE 45 HA 0.03 0.14 0.49 -0.75 4.18 4.09 1xsfA11 ILE 45 HB 0.02 0.03 0.07 -0.04 1.89 1.97 1xsfA11 ILE 45 HG12 -0.00 -0.10 -0.01 -0.04 1.49 1.33 1xsfA11 ILE 45 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 1xsfA11 ILE 45 HG23 0.00 -0.05 -0.15 -0.04 0.93 0.70 1xsfA11 ILE 45 HD13 -0.01 0.06 0.01 -0.04 0.88 0.90 1xsfA11 ASN 46 H 0.00 0.22 0.02 -0.55 8.53 8.22 1xsfA11 ASN 46 HA -0.05 0.03 0.58 -0.75 4.76 4.56 1xsfA11 ASN 46 HB2 0.06 0.12 -0.32 -0.04 2.88 2.70 1xsfA11 ASN 46 HB3 0.02 0.08 0.09 -0.04 2.79 2.93 1xsfA11 ASN 46 HD21 0.19 0.04 -0.06 -0.04 7.03 7.16 1xsfA11 ASN 46 HD22 0.19 -0.02 -0.05 -0.04 7.74 7.82 1xsfA11 THR 47 H -0.08 0.18 0.10 -0.55 8.28 7.93 1xsfA11 THR 47 HA -0.04 0.21 0.64 -0.75 4.39 4.45 1xsfA11 THR 47 HB -0.06 0.07 0.08 -0.04 4.32 4.37 1xsfA11 THR 47 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.15 1xsfA11 GLY 48 H -0.13 0.01 -0.13 -0.55 8.43 7.63 1xsfA11 GLY 48 HA2 -0.12 0.01 0.26 -0.51 4.01 3.65 1xsfA11 GLY 48 HA3 -0.07 0.25 0.61 -0.51 4.01 4.30 1xsfA11 ASN 49 H -0.17 0.02 0.00 -0.55 8.53 7.84 1xsfA11 ASN 49 HA -0.12 0.26 0.50 -0.75 4.76 4.65 1xsfA11 ASN 49 HB2 -0.25 0.07 0.13 -0.04 2.88 2.79 1xsfA11 ASN 49 HB3 -0.17 0.04 -0.02 -0.04 2.79 2.61 1xsfA11 ASN 49 HD21 -0.15 -0.11 0.02 -0.04 7.03 6.74 1xsfA11 ASN 49 HD22 -0.15 0.08 -0.11 -0.04 7.74 7.52 1xsfA11 GLY 50 H -0.19 0.05 -0.49 -0.55 8.43 7.25 1xsfA11 GLY 50 HA2 -0.04 0.05 0.30 -0.51 4.01 3.80 1xsfA11 GLY 50 HA3 0.10 0.21 0.76 -0.51 4.01 4.57 1xsfA11 TYR 51 H -0.07 0.03 -0.37 -0.55 8.29 7.33 1xsfA11 TYR 51 HA 0.00 0.12 1.12 -0.75 4.56 5.04 1xsfA11 TYR 51 HB2 -0.06 -0.03 -0.20 -0.04 3.06 2.73 1xsfA11 TYR 51 HB3 0.04 0.16 -0.51 -0.04 2.98 2.63 1xsfA11 TYR 51 HD2 -0.03 -0.09 -0.60 -0.04 7.15 6.39 1xsfA11 TYR 51 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1xsfA11 TYR 52 H 0.29 0.87 0.26 -0.55 8.29 9.15 1xsfA11 TYR 52 HA 0.00 0.17 0.91 -0.75 4.56 4.88 1xsfA11 TYR 52 HB2 -0.19 -0.02 0.05 -0.04 3.06 2.86 1xsfA11 TYR 52 HB3 -0.13 -0.05 0.10 -0.04 2.98 2.85 1xsfA11 TYR 52 HD2 -0.07 0.10 -0.10 -0.04 7.15 7.04 1xsfA11 TYR 52 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1xsfA11 GLY 53 H 0.13 0.24 0.11 -0.55 8.43 8.35 1xsfA11 GLY 53 HA2 0.04 0.07 0.21 -0.51 4.01 3.81 1xsfA11 GLY 53 HA3 0.07 -0.07 0.21 -0.51 4.01 3.71 1xsfA11 GLY 54 H -0.11 0.76 0.45 -0.55 8.43 8.99 1xsfA11 GLY 54 HA2 -0.97 -0.02 0.23 -0.51 4.01 2.74 1xsfA11 GLY 54 HA3 0.04 0.11 0.62 -0.51 4.01 4.28 1xsfA11 VAL 55 H 0.19 0.23 0.14 -0.55 8.24 8.24 1xsfA11 VAL 55 HA -0.04 0.17 0.50 -0.75 4.13 4.01 1xsfA11 VAL 55 HB -0.11 -0.00 -0.01 -0.04 2.12 1.95 1xsfA11 VAL 55 HG13 0.12 0.02 0.02 -0.04 0.97 1.08 1xsfA11 VAL 55 HG23 0.20 0.02 -0.10 -0.04 0.95 1.02 1xsfA11 GLN 56 H 0.06 0.09 -0.95 -0.55 8.47 7.13 1xsfA11 GLN 56 HA 0.10 0.26 0.19 -0.75 4.36 4.15 1xsfA11 GLN 56 HB2 0.06 0.12 -0.10 -0.04 2.15 2.19 1xsfA11 GLN 56 HB3 0.09 -0.03 0.00 -0.04 2.02 2.04 1xsfA11 GLN 56 HG2 0.04 0.01 -0.22 -0.04 2.40 2.19 1xsfA11 GLN 56 HG3 0.01 0.04 -0.24 -0.04 2.39 2.16 1xsfA11 GLN 56 HE21 0.26 -0.04 -0.22 -0.04 6.97 6.93 1xsfA11 GLN 56 HE22 0.16 0.06 -0.22 -0.04 7.69 7.65 1xsfA11 PHE 57 H 0.35 0.15 -0.12 -0.55 8.34 8.17 1xsfA11 PHE 57 HA 0.07 0.11 0.58 -0.75 4.62 4.63 1xsfA11 PHE 57 HB2 0.15 -0.06 0.06 -0.04 3.15 3.26 1xsfA11 PHE 57 HB3 0.30 0.07 -0.08 -0.04 3.06 3.30 1xsfA11 PHE 57 HD2 0.25 -0.06 -0.10 -0.04 7.28 7.33 1xsfA11 PHE 57 HE2 0.13 0.00 -0.15 -0.04 7.38 7.32 1xsfA11 PHE 57 HZ -0.15 -0.02 -0.01 -0.04 7.32 7.10 1xsfA11 ASP 58 H -0.15 0.17 0.21 -0.55 8.40 8.09 1xsfA11 ASP 58 HA -0.15 0.20 0.96 -0.75 4.63 4.88 1xsfA11 ASP 58 HB2 -0.41 0.02 0.13 -0.04 2.71 2.41 1xsfA11 ASP 58 HB3 -2.04 0.15 0.10 -0.04 2.70 0.87 1xsfA11 GLN 59 H 0.20 0.72 0.34 -0.55 8.47 9.19 1xsfA11 GLN 59 HA 0.18 0.05 0.38 -0.75 4.36 4.21 1xsfA11 GLN 59 HB2 0.42 0.13 0.22 -0.04 2.15 2.87 1xsfA11 GLN 59 HB3 0.17 -0.02 0.16 -0.04 2.02 2.29 1xsfA11 GLN 59 HG2 0.13 0.03 0.03 -0.04 2.40 2.55 1xsfA11 GLN 59 HG3 0.12 -0.04 -0.04 -0.04 2.39 2.38 1xsfA11 GLN 59 HE21 0.07 -0.20 0.16 -0.04 6.97 6.96 1xsfA11 GLN 59 HE22 -0.32 0.57 0.25 -0.04 7.69 8.15 1xsfA11 GLY 60 H 0.06 0.07 -0.31 -0.55 8.43 7.71 1xsfA11 GLY 60 HA2 0.07 0.14 0.27 -0.51 4.01 3.97 1xsfA11 GLY 60 HA3 0.04 0.10 0.27 -0.51 4.01 3.90 1xsfA11 THR 61 H 0.04 0.08 -0.10 -0.55 8.28 7.76 1xsfA11 THR 61 HA 0.05 0.13 0.42 -0.75 4.39 4.24 1xsfA11 THR 61 HB 0.16 -0.04 0.15 -0.04 4.32 4.54 1xsfA11 THR 61 HG23 0.11 0.03 -0.07 -0.04 1.22 1.24 1xsfA11 TRP 62 H 0.34 0.46 -0.20 -0.55 7.97 8.02 1xsfA11 TRP 62 HA -0.26 0.05 0.35 -0.75 4.62 4.01 1xsfA11 TRP 62 HB2 -0.10 -0.02 -0.00 -0.04 3.23 3.07 1xsfA11 TRP 62 HB3 -0.06 0.16 0.07 -0.04 3.23 3.36 1xsfA11 TRP 62 HD1 -0.12 0.09 -0.32 -0.04 7.22 6.82 1xsfA11 TRP 62 HE1 -0.10 0.43 -0.57 -0.04 10.20 9.91 1xsfA11 TRP 62 HE3 -1.86 -0.01 -0.03 -0.04 7.59 5.65 1xsfA11 TRP 62 HZ2 -0.08 0.17 -0.22 -0.04 7.44 7.27 1xsfA11 TRP 62 HZ3 -0.54 -0.04 0.05 -0.04 7.13 6.55 1xsfA11 TRP 62 HH2 -0.18 -0.02 -0.20 -0.04 7.19 6.75 1xsfA11 GLU 63 H 0.23 0.58 -0.20 -0.55 8.60 8.66 1xsfA11 GLU 63 HA 0.05 -0.15 0.45 -0.75 4.29 3.88 1xsfA11 GLU 63 HB2 0.15 0.05 0.15 -0.04 2.09 2.39 1xsfA11 GLU 63 HB3 0.08 0.10 0.17 -0.04 1.99 2.30 1xsfA11 GLU 63 HG2 0.03 0.04 -0.13 -0.04 2.34 2.24 1xsfA11 GLU 63 HG3 0.05 -0.08 0.07 -0.04 2.34 2.34 1xsfA11 ALA 64 H 0.03 0.39 -0.28 -0.55 8.40 8.00 1xsfA11 ALA 64 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1xsfA11 ALA 64 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1xsfA11 ASN 65 H -0.08 0.50 -0.13 -0.55 8.53 8.27 1xsfA11 ASN 65 HA -0.07 0.08 0.56 -0.75 4.76 4.57 1xsfA11 ASN 65 HB2 -0.33 -0.03 0.07 -0.04 2.88 2.55 1xsfA11 ASN 65 HB3 -0.16 -0.01 0.18 -0.04 2.79 2.76 1xsfA11 ASN 65 HD21 -0.03 0.05 -0.12 -0.04 7.03 6.89 1xsfA11 ASN 65 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.60 1xsfA11 GLY 66 H -0.15 0.09 -0.65 -0.55 8.43 7.17 1xsfA11 GLY 66 HA2 -0.10 0.07 0.32 -0.51 4.01 3.80 1xsfA11 GLY 66 HA3 -0.09 0.16 0.70 -0.51 4.01 4.26 1xsfA11 GLY 67 H -0.47 0.53 0.18 -0.55 8.43 8.12 1xsfA11 GLY 67 HA2 -0.31 0.11 0.25 -0.51 4.01 3.56 1xsfA11 GLY 67 HA3 -2.19 0.03 0.21 -0.51 4.01 1.55 1xsfA11 LEU 68 H -0.05 0.11 -0.38 -0.55 8.37 7.51 1xsfA11 LEU 68 HA 0.31 0.05 -0.51 -0.75 4.35 3.44 1xsfA11 LEU 68 HB2 0.03 0.04 -0.06 -0.04 1.64 1.60 1xsfA11 LEU 68 HB3 0.06 0.05 -0.08 -0.04 1.64 1.62 1xsfA11 LEU 68 HG 0.19 -0.03 0.07 -0.04 1.64 1.82 1xsfA11 LEU 68 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 1xsfA11 LEU 68 HD23 0.05 0.02 0.02 -0.04 0.89 0.93 1xsfA11 ARG 69 H -0.09 0.25 -0.48 -0.55 8.46 7.59 1xsfA11 ARG 69 HA -0.10 0.08 0.43 -0.75 4.34 4.00 1xsfA11 ARG 69 HB2 -0.31 0.01 -0.01 -0.04 1.90 1.55 1xsfA11 ARG 69 HB3 -0.20 -0.01 0.04 -0.04 1.80 1.59 1xsfA11 ARG 69 HG2 -0.34 0.37 0.09 -0.04 1.67 1.74 1xsfA11 ARG 69 HG3 -1.25 -0.05 -0.13 -0.04 1.67 0.21 1xsfA11 ARG 69 HD2 -0.28 -0.03 0.02 -0.04 3.22 2.89 1xsfA11 ARG 69 HD3 -0.47 0.07 0.01 -0.04 3.22 2.79 1xsfA11 TYR 70 H -0.03 0.25 -0.39 -0.55 8.29 7.57 1xsfA11 TYR 70 HA -0.01 0.05 0.53 -0.75 4.56 4.38 1xsfA11 TYR 70 HB2 0.00 0.35 0.14 -0.04 3.06 3.52 1xsfA11 TYR 70 HB3 0.05 -0.21 0.05 -0.04 2.98 2.82 1xsfA11 TYR 70 HD2 -0.26 -0.08 0.10 -0.04 7.15 6.87 1xsfA11 TYR 70 HE2 -0.21 0.07 -0.12 -0.04 6.85 6.55 1xsfA11 ALA 71 H 0.29 0.29 -0.30 -0.55 8.40 8.13 1xsfA11 ALA 71 HA 0.11 0.16 0.25 -0.75 4.34 4.10 1xsfA11 ALA 71 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 1xsfA11 PRO 72 HA 0.21 -0.06 0.31 -0.51 4.44 4.39 1xsfA11 PRO 72 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 1xsfA11 PRO 72 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 1xsfA11 PRO 72 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1xsfA11 PRO 72 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 1xsfA11 PRO 72 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 1xsfA11 PRO 72 HD3 0.06 0.35 0.19 -0.04 3.65 4.20 1xsfA11 ARG 73 H -0.13 0.13 -1.02 -0.55 8.46 6.89 1xsfA11 ARG 73 HA -1.18 0.10 0.56 -0.75 4.34 3.07 1xsfA11 ARG 73 HB2 -0.94 -0.06 -0.01 -0.04 1.90 0.84 1xsfA11 ARG 73 HB3 -0.50 0.13 -0.21 -0.04 1.80 1.17 1xsfA11 ARG 73 HG2 -0.18 -0.00 -0.08 -0.04 1.67 1.37 1xsfA11 ARG 73 HG3 -0.23 -0.17 -0.25 -0.04 1.67 0.98 1xsfA11 ARG 73 HD2 -0.08 0.03 -0.13 -0.04 3.22 3.00 1xsfA11 ARG 73 HD3 -0.05 0.07 -0.12 -0.04 3.22 3.08 1xsfA11 ALA 74 H -1.55 0.18 0.03 -0.55 8.40 6.51 1xsfA11 ALA 74 HA -1.56 0.09 0.32 -0.75 4.34 2.44 1xsfA11 ALA 74 HB3 -0.61 -0.00 0.02 -0.04 1.41 0.78 1xsfA11 ASP 75 H -0.27 -0.03 -0.39 -0.55 8.40 7.16 1xsfA11 ASP 75 HA 0.06 0.56 0.66 -0.75 4.63 5.16 1xsfA11 ASP 75 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 1xsfA11 ASP 75 HB3 0.09 -0.15 0.00 -0.04 2.70 2.60 1xsfA11 LEU 76 H -0.15 0.20 -0.57 -0.55 8.37 7.30 1xsfA11 LEU 76 HA 0.00 0.17 0.83 -0.75 4.35 4.60 1xsfA11 LEU 76 HB2 -0.05 -0.07 -0.04 -0.04 1.64 1.44 1xsfA11 LEU 76 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 1xsfA11 LEU 76 HG 0.02 0.05 -0.09 -0.04 1.64 1.57 1xsfA11 LEU 76 HD13 0.00 0.00 0.06 -0.04 0.93 0.96 1xsfA11 LEU 76 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1xsfA11 ALA 77 H -0.03 0.12 -0.01 -0.55 8.40 7.94 1xsfA11 ALA 77 HA 0.10 0.17 0.65 -0.75 4.34 4.50 1xsfA11 ALA 77 HB3 0.31 -0.04 -0.08 -0.04 1.41 1.57 1xsfA11 THR 78 H 0.06 0.06 0.14 -0.55 8.28 8.00 1xsfA11 THR 78 HA -0.06 0.32 0.73 -0.75 4.39 4.63 1xsfA11 THR 78 HB -0.18 -0.08 0.19 -0.04 4.32 4.20 1xsfA11 THR 78 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.19 1xsfA11 ARG 79 H -0.53 0.22 0.14 -0.55 8.46 7.74 1xsfA11 ARG 79 HA -1.27 0.09 0.33 -0.75 4.34 2.73 1xsfA11 ARG 79 HB2 -0.48 -0.03 0.15 -0.04 1.90 1.50 1xsfA11 ARG 79 HB3 -0.91 0.06 0.04 -0.04 1.80 0.95 1xsfA11 ARG 79 HG2 -3.08 0.02 0.05 -0.04 1.67 -1.38 1xsfA11 ARG 79 HG3 -0.99 -0.03 0.15 -0.04 1.67 0.76 1xsfA11 ARG 79 HD2 -0.42 0.05 0.03 -0.04 3.22 2.84 1xsfA11 ARG 79 HD3 -0.35 0.00 0.03 -0.04 3.22 2.87 1xsfA11 GLU 80 H -0.18 0.13 -0.09 -0.55 8.60 7.92 1xsfA11 GLU 80 HA -0.02 0.06 0.25 -0.75 4.29 3.82 1xsfA11 GLU 80 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1xsfA11 GLU 80 HB3 -0.04 0.04 0.13 -0.04 1.99 2.07 1xsfA11 GLU 80 HG2 -0.07 -0.14 0.06 -0.04 2.34 2.14 1xsfA11 GLU 80 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.34 1xsfA11 GLU 81 H -0.02 0.04 -0.23 -0.55 8.60 7.85 1xsfA11 GLU 81 HA -0.25 0.11 0.52 -0.75 4.29 3.92 1xsfA11 GLU 81 HB2 0.12 0.04 0.13 -0.04 2.09 2.34 1xsfA11 GLU 81 HB3 0.13 0.05 -0.03 -0.04 1.99 2.09 1xsfA11 GLU 81 HG2 0.24 0.24 0.13 -0.04 2.34 2.91 1xsfA11 GLU 81 HG3 0.34 0.04 0.09 -0.04 2.34 2.76 1xsfA11 GLN 82 H 0.14 0.66 -0.10 -0.55 8.47 8.63 1xsfA11 GLN 82 HA 0.20 0.01 0.38 -0.75 4.36 4.19 1xsfA11 GLN 82 HB2 0.67 0.10 0.11 -0.04 2.15 2.99 1xsfA11 GLN 82 HB3 0.67 -0.13 0.04 -0.04 2.02 2.56 1xsfA11 GLN 82 HG2 0.51 -0.07 0.02 -0.04 2.40 2.82 1xsfA11 GLN 82 HG3 0.46 0.25 -0.16 -0.04 2.39 2.90 1xsfA11 GLN 82 HE21 0.49 0.26 -0.09 -0.04 6.97 7.59 1xsfA11 GLN 82 HE22 0.39 -0.11 -0.36 -0.04 7.69 7.56 1xsfA11 ILE 83 H 0.03 0.69 -0.19 -0.55 8.25 8.23 1xsfA11 ILE 83 HA -0.62 -0.01 0.36 -0.75 4.18 3.15 1xsfA11 ILE 83 HB -0.01 0.14 0.16 -0.04 1.89 2.14 1xsfA11 ILE 83 HG12 0.48 -0.10 -0.02 -0.04 1.49 1.81 1xsfA11 ILE 83 HG13 0.34 0.09 -0.01 -0.04 1.21 1.59 1xsfA11 ILE 83 HG23 0.15 -0.01 -0.21 -0.04 0.93 0.82 1xsfA11 ILE 83 HD13 0.16 -0.03 -0.26 -0.04 0.88 0.72 1xsfA11 ALA 84 H -0.30 0.52 -0.19 -0.55 8.40 7.88 1xsfA11 ALA 84 HA -0.17 0.00 0.36 -0.75 4.34 3.78 1xsfA11 ALA 84 HB3 -0.37 0.04 0.12 -0.04 1.41 1.16 1xsfA11 VAL 85 H -0.72 0.48 -0.21 -0.55 8.24 7.24 1xsfA11 VAL 85 HA -0.49 0.11 0.49 -0.75 4.13 3.49 1xsfA11 VAL 85 HB -1.07 0.11 0.17 -0.04 2.12 1.30 1xsfA11 VAL 85 HG13 -1.00 -0.03 -0.05 -0.04 0.97 -0.15 1xsfA11 VAL 85 HG23 -1.90 0.09 -0.00 -0.04 0.95 -0.90 1xsfA11 ALA 86 H -0.22 0.75 -0.01 -0.55 8.40 8.38 1xsfA11 ALA 86 HA 0.19 -0.03 0.42 -0.75 4.34 4.17 1xsfA11 ALA 86 HB3 -1.65 0.02 0.08 -0.04 1.41 -0.18 1xsfA11 GLU 87 H -0.34 0.40 -0.51 -0.55 8.60 7.61 1xsfA11 GLU 87 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 1xsfA11 GLU 87 HB2 -0.11 0.40 0.24 -0.04 2.09 2.57 1xsfA11 GLU 87 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 1xsfA11 GLU 87 HG2 -0.08 0.35 -0.14 -0.04 2.34 2.43 1xsfA11 GLU 87 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21 1xsfA11 VAL 88 H -0.10 0.43 -0.21 -0.55 8.24 7.81 1xsfA11 VAL 88 HA -0.01 0.06 0.46 -0.75 4.13 3.88 1xsfA11 VAL 88 HB -0.05 0.08 0.21 -0.04 2.12 2.32 1xsfA11 VAL 88 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1xsfA11 VAL 88 HG23 -0.06 0.08 0.13 -0.04 0.95 1.05 1xsfA11 THR 89 H 0.08 0.37 -0.14 -0.55 8.28 8.05 1xsfA11 THR 89 HA 0.07 0.06 0.34 -0.75 4.39 4.10 1xsfA11 THR 89 HB 0.55 0.06 0.11 -0.04 4.32 5.00 1xsfA11 THR 89 HG23 -0.14 -0.03 -0.03 -0.04 1.22 0.97 1xsfA11 ARG 90 H 0.22 0.85 -0.07 -0.55 8.46 8.91 1xsfA11 ARG 90 HA 0.33 -0.12 0.36 -0.75 4.34 4.15 1xsfA11 ARG 90 HB2 -0.82 0.32 0.21 -0.04 1.90 1.57 1xsfA11 ARG 90 HB3 0.03 -0.01 0.11 -0.04 1.80 1.88 1xsfA11 ARG 90 HG2 0.08 -0.01 0.09 -0.04 1.67 1.78 1xsfA11 ARG 90 HG3 -0.12 0.10 -0.27 -0.04 1.67 1.34 1xsfA11 ARG 90 HD2 -0.72 0.03 -0.04 -0.04 3.22 2.44 1xsfA11 ARG 90 HD3 -0.82 -0.07 -0.04 -0.04 3.22 2.25 1xsfA11 LEU 91 H 0.03 0.40 -0.39 -0.55 8.37 7.86 1xsfA11 LEU 91 HA -0.02 -0.02 0.37 -0.75 4.35 3.93 1xsfA11 LEU 91 HB2 0.00 0.18 0.21 -0.04 1.64 1.99 1xsfA11 LEU 91 HB3 0.01 0.25 0.18 -0.04 1.64 2.04 1xsfA11 LEU 91 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 1xsfA11 LEU 91 HD13 0.01 -0.02 0.07 -0.04 0.93 0.94 1xsfA11 LEU 91 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1xsfA11 ARG 92 H 0.04 0.22 -0.65 -0.55 8.46 7.52 1xsfA11 ARG 92 HA 0.01 0.11 0.61 -0.75 4.34 4.32 1xsfA11 ARG 92 HB2 0.02 0.00 0.13 -0.04 1.90 2.02 1xsfA11 ARG 92 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 1xsfA11 ARG 92 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.56 1xsfA11 ARG 92 HG3 0.02 0.29 0.12 -0.04 1.67 2.06 1xsfA11 ARG 92 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1xsfA11 ARG 92 HD3 0.01 0.00 -0.15 -0.04 3.22 3.04 1xsfA11 GLN 93 H 0.05 0.34 0.10 -0.55 8.47 8.42 1xsfA11 GLN 93 HA 0.04 0.23 0.68 -0.75 4.36 4.55 1xsfA11 GLN 93 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1xsfA11 GLN 93 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 1xsfA11 GLN 93 HG2 0.11 -0.31 -0.24 -0.04 2.40 1.92 1xsfA11 GLN 93 HG3 -0.02 0.02 -0.10 -0.04 2.39 2.25 1xsfA11 GLN 93 HE21 -0.19 -0.01 -0.11 -0.04 6.97 6.62 1xsfA11 GLN 93 HE22 0.13 -0.03 -0.46 -0.04 7.69 7.29 1xsfA11 GLY 94 H 0.01 0.56 0.09 -0.55 8.43 8.54 1xsfA11 GLY 94 HA2 -0.11 0.17 0.37 -0.51 4.01 3.93 1xsfA11 GLY 94 HA3 0.11 0.06 0.89 -0.51 4.01 4.55 1xsfA11 TRP 95 H 0.32 0.26 0.15 -0.55 7.97 8.15 1xsfA11 TRP 95 HA 0.64 0.12 0.45 -0.75 4.62 5.07 1xsfA11 TRP 95 HB2 0.06 0.02 0.04 -0.04 3.23 3.31 1xsfA11 TRP 95 HB3 0.08 0.01 0.21 -0.04 3.23 3.48 1xsfA11 TRP 95 HD1 0.00 0.03 -0.21 -0.04 7.22 7.00 1xsfA11 TRP 95 HE1 -0.08 0.47 0.01 -0.04 10.20 10.55 1xsfA11 TRP 95 HE3 -0.79 -0.04 0.00 -0.04 7.59 6.71 1xsfA11 TRP 95 HZ2 -0.27 0.03 -0.01 -0.04 7.44 7.15 1xsfA11 TRP 95 HZ3 -2.63 -0.07 -0.15 -0.04 7.13 4.24 1xsfA11 TRP 95 HH2 -1.04 -0.05 -0.01 -0.04 7.19 6.05 1xsfA11 GLY 96 H 0.24 0.22 -0.09 -0.55 8.43 8.26 1xsfA11 GLY 96 HA2 0.16 0.12 0.35 -0.51 4.01 4.13 1xsfA11 GLY 96 HA3 0.11 0.13 0.30 -0.51 4.01 4.03 1xsfA11 ALA 97 H 0.08 0.03 -0.37 -0.55 8.40 7.59 1xsfA11 ALA 97 HA -0.17 0.15 0.56 -0.75 4.34 4.12 1xsfA11 ALA 97 HB3 -0.69 0.00 -0.03 -0.04 1.41 0.64 1xsfA11 TRP 98 H 0.38 0.13 -0.64 -0.55 7.97 7.29 1xsfA11 TRP 98 HA 0.09 0.20 0.89 -0.75 4.62 5.05 1xsfA11 TRP 98 HB2 0.31 0.01 0.16 -0.04 3.23 3.67 1xsfA11 TRP 98 HB3 0.20 -0.08 -0.01 -0.04 3.23 3.30 1xsfA11 TRP 98 HD1 0.13 -0.01 -0.07 -0.04 7.22 7.24 1xsfA11 TRP 98 HE1 -0.15 0.18 -0.03 -0.04 10.20 10.15 1xsfA11 TRP 98 HE3 0.18 -0.15 -0.13 -0.04 7.59 7.45 1xsfA11 TRP 98 HZ2 -0.41 -0.03 -0.03 -0.04 7.44 6.93 1xsfA11 TRP 98 HZ3 0.02 0.01 -0.27 -0.04 7.13 6.85 1xsfA11 TRP 98 HH2 -0.06 -0.03 -0.01 -0.04 7.19 7.05 1xsfA11 PRO 99 HA 0.09 0.18 0.24 -0.51 4.44 4.45 1xsfA11 PRO 99 HB2 0.06 -0.14 0.20 -0.04 2.28 2.37 1xsfA11 PRO 99 HB3 0.04 0.09 0.17 -0.04 2.02 2.28 1xsfA11 PRO 99 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1xsfA11 PRO 99 HG3 0.02 0.13 0.02 -0.04 2.03 2.16 1xsfA11 PRO 99 HD2 0.14 0.02 0.13 -0.04 3.68 3.93 1xsfA11 PRO 99 HD3 0.02 0.50 0.21 -0.04 3.65 4.34 1xsfA11 VAL 100 H 0.05 0.22 0.15 -0.55 8.24 8.10 1xsfA11 VAL 100 HA 0.02 0.07 0.34 -0.75 4.13 3.81 1xsfA11 VAL 100 HB 0.01 0.05 0.05 -0.04 2.12 2.18 1xsfA11 VAL 100 HG13 0.01 0.02 0.07 -0.04 0.97 1.04 1xsfA11 VAL 100 HG23 0.02 0.02 -0.01 -0.04 0.95 0.95 1xsfA11 CYS 101 H 0.07 0.05 -0.51 -0.55 8.50 7.57 1xsfA11 CYS 101 HA 0.02 0.11 0.35 -0.75 4.58 4.30 1xsfA11 CYS 101 HB2 0.18 0.00 -0.08 -0.04 2.97 3.03 1xsfA11 CYS 101 HB3 0.09 0.05 0.10 -0.04 2.97 3.16 1xsfA11 ALA 102 H 0.12 0.59 -0.41 -0.55 8.40 8.15 1xsfA11 ALA 102 HA -0.13 0.06 0.44 -0.75 4.34 3.96 1xsfA11 ALA 102 HB3 0.17 0.01 0.12 -0.04 1.41 1.67 1xsfA11 ALA 103 H -0.02 0.30 -0.08 -0.55 8.40 8.05 1xsfA11 ALA 103 HA -0.15 -0.02 0.50 -0.75 4.34 3.92 1xsfA11 ALA 103 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47 1xsfA11 ARG 104 H -0.05 0.65 -0.16 -0.55 8.46 8.34 1xsfA11 ARG 104 HA -0.06 0.04 0.38 -0.75 4.34 3.94 1xsfA11 ARG 104 HB2 -0.03 0.06 0.04 -0.04 1.90 1.93 1xsfA11 ARG 104 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 1xsfA11 ARG 104 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.58 1xsfA11 ARG 104 HG3 -0.02 0.05 0.02 -0.04 1.67 1.67 1xsfA11 ARG 104 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1xsfA11 ARG 104 HD3 -0.00 -0.10 -0.30 -0.04 3.22 2.77 1xsfA11 ALA 105 H -0.16 0.12 -0.84 -0.55 8.40 6.97 1xsfA11 ALA 105 HA -0.13 0.08 0.62 -0.75 4.34 4.15 1xsfA11 ALA 105 HB3 -0.24 -0.02 0.07 -0.04 1.41 1.19 1xsfA11 GLY 106 H -0.27 0.22 -0.16 -0.55 8.43 7.67 1xsfA11 GLY 106 HA2 -0.25 0.04 0.32 -0.51 4.01 3.61 1xsfA11 GLY 106 HA3 -0.28 0.12 0.87 -0.51 4.01 4.20 1xsfA11 ALA 107 H -0.46 0.14 0.13 -0.55 8.40 7.67 1xsfA11 ALA 107 HA -2.05 0.02 0.31 -0.75 4.34 1.86 1xsfA11 ALA 107 HB3 -0.46 -0.04 -0.13 -0.04 1.41 0.74 1xsfA11 ARG 108 H -1.42 0.13 0.00 -0.55 8.46 6.62 1xsfA11 ARG 108 HA -0.09 0.26 0.71 -0.75 4.34 4.46 1xsfA11 ARG 108 HB2 0.36 -0.02 0.03 -0.04 1.90 2.23 1xsfA11 ARG 108 HB3 0.06 0.01 0.02 -0.04 1.80 1.85 1xsfA11 ARG 108 HG2 -0.19 0.10 -0.25 -0.04 1.67 1.29 1xsfA11 ARG 108 HG3 -0.53 0.05 -0.21 -0.04 1.67 0.94 1xsfA11 ARG 108 HD2 -0.13 0.03 -0.02 -0.04 3.22 3.06 1xsfA11 ARG 108 HD3 0.15 -0.07 -0.02 -0.04 3.22 3.24