============================================================================= 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 14.238 -6.239 -34.273 -99.200 -91.000 TRP 31 1.040 10.130 2.180 -0.891 -99.200 -91.000 TRP6 31 1.020 9.553 2.508 1.351 -99.200 -91.000 TRP 43 1.040 5.397 -6.206 -3.497 -99.200 -91.000 TRP6 43 1.020 6.215 -4.013 -3.182 -99.200 -91.000 TYR 51 0.840 -1.519 -1.166 9.676 -99.200 -91.000 TYR 52 0.840 -5.555 -2.051 2.588 -99.200 -91.000 PHE 57 1.000 2.318 2.153 2.558 -99.200 -91.000 TRP 62 1.040 -2.612 3.418 -0.851 -99.200 -91.000 TRP6 62 1.020 -0.794 2.291 -1.847 -99.200 -91.000 TYR 70 0.840 0.904 6.289 -6.768 -99.200 -91.000 TRP 95 1.040 14.099 5.276 4.562 -99.200 -91.000 TRP6 95 1.020 13.379 3.854 2.831 -99.200 -91.000 TRP 98 1.040 8.032 1.215 6.039 -99.200 -91.000 TRP6 98 1.020 7.735 3.406 5.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA21 ASN 1 HA 0.00 -0.15 0.25 -0.75 4.76 4.10 1xsfA21 ASN 1 HB2 0.00 0.01 0.12 -0.04 2.88 2.98 1xsfA21 ASN 1 HB3 0.00 0.03 0.01 -0.04 2.79 2.80 1xsfA21 ASN 1 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1xsfA21 ASN 1 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1xsfA21 VAL 2 H -0.00 0.08 0.11 -0.55 8.24 7.88 1xsfA21 VAL 2 HA -0.00 0.25 0.86 -0.75 4.13 4.49 1xsfA21 VAL 2 HB -0.00 0.03 -0.01 -0.04 2.12 2.10 1xsfA21 VAL 2 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1xsfA21 VAL 2 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 1xsfA21 VAL 3 H -0.00 -0.06 -0.00 -0.55 8.24 7.63 1xsfA21 VAL 3 HA -0.00 -0.01 0.46 -0.75 4.13 3.82 1xsfA21 VAL 3 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 1xsfA21 VAL 3 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 1xsfA21 VAL 3 HG23 0.00 0.07 -0.01 -0.04 0.95 0.96 1xsfA21 VAL 4 H -0.00 0.03 0.16 -0.55 8.24 7.88 1xsfA21 VAL 4 HA -0.01 0.08 0.46 -0.75 4.13 3.91 1xsfA21 VAL 4 HB -0.01 0.02 0.12 -0.04 2.12 2.20 1xsfA21 VAL 4 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1xsfA21 VAL 4 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1xsfA21 THR 5 H -0.01 0.09 0.15 -0.55 8.28 7.97 1xsfA21 THR 5 HA 0.01 0.18 0.61 -0.75 4.39 4.42 1xsfA21 THR 5 HB 0.01 0.04 0.03 -0.04 4.32 4.36 1xsfA21 THR 5 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1xsfA21 PRO 6 HA 0.03 0.06 0.59 -0.51 4.44 4.62 1xsfA21 PRO 6 HB2 0.02 0.02 0.02 -0.04 2.28 2.29 1xsfA21 PRO 6 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 1xsfA21 PRO 6 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1xsfA21 PRO 6 HG3 0.01 0.07 0.04 -0.04 2.03 2.12 1xsfA21 PRO 6 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 1xsfA21 PRO 6 HD3 0.01 0.27 0.28 -0.04 3.65 4.17 1xsfA21 ALA 7 H 0.03 0.10 0.15 -0.55 8.40 8.13 1xsfA21 ALA 7 HA 0.03 -0.07 0.40 -0.75 4.34 3.95 1xsfA21 ALA 7 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 1xsfA21 HIS 8 H 0.12 0.03 -0.03 -0.55 8.41 7.99 1xsfA21 HIS 8 HA 0.00 0.24 0.63 -0.75 4.63 4.74 1xsfA21 HIS 8 HB2 0.00 0.11 0.00 -0.04 3.26 3.34 1xsfA21 HIS 8 HB3 0.00 -0.07 0.03 -0.04 3.20 3.11 1xsfA21 HIS 8 HD2 0.00 -0.04 -0.08 -0.04 6.97 6.81 1xsfA21 HIS 8 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1xsfA21 GLU 9 H 0.02 -0.11 -0.19 -0.55 8.60 7.77 1xsfA21 GLU 9 HA -0.08 0.08 0.38 -0.75 4.29 3.91 1xsfA21 GLU 9 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1xsfA21 GLU 9 HB3 0.00 -0.00 0.08 -0.04 1.99 2.03 1xsfA21 GLU 9 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 1xsfA21 GLU 9 HG3 -0.02 -0.06 -0.09 -0.04 2.34 2.13 1xsfA21 ALA 10 H -0.09 0.14 0.06 -0.55 8.40 7.97 1xsfA21 ALA 10 HA -0.07 0.19 0.68 -0.75 4.34 4.39 1xsfA21 ALA 10 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1xsfA21 VAL 11 H -0.03 0.25 -0.32 -0.55 8.24 7.59 1xsfA21 VAL 11 HA -0.02 0.17 0.71 -0.75 4.13 4.23 1xsfA21 VAL 11 HB -0.01 -0.11 0.09 -0.04 2.12 2.04 1xsfA21 VAL 11 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 1xsfA21 VAL 11 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1xsfA21 VAL 12 H -0.02 0.03 0.04 -0.55 8.24 7.74 1xsfA21 VAL 12 HA -0.01 -0.09 0.35 -0.75 4.13 3.63 1xsfA21 VAL 12 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1xsfA21 VAL 12 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 1xsfA21 VAL 12 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1xsfA21 ARG 13 H -0.01 -0.04 -0.05 -0.55 8.46 7.81 1xsfA21 ARG 13 HA -0.01 -0.12 0.38 -0.75 4.34 3.83 1xsfA21 ARG 13 HB2 -0.01 -0.06 -0.44 -0.04 1.90 1.35 1xsfA21 ARG 13 HB3 -0.01 0.11 0.03 -0.04 1.80 1.89 1xsfA21 ARG 13 HG2 -0.00 0.08 0.10 -0.04 1.67 1.80 1xsfA21 ARG 13 HG3 -0.00 -0.09 0.06 -0.04 1.67 1.60 1xsfA21 ARG 13 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.20 1xsfA21 ARG 13 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 1xsfA21 VAL 14 H -0.01 0.02 0.16 -0.55 8.24 7.86 1xsfA21 VAL 14 HA -0.01 0.24 0.89 -0.75 4.13 4.50 1xsfA21 VAL 14 HB -0.01 0.37 0.01 -0.04 2.12 2.45 1xsfA21 VAL 14 HG13 -0.01 -0.09 0.08 -0.04 0.97 0.91 1xsfA21 VAL 14 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1xsfA21 GLY 15 H -0.01 -0.00 0.13 -0.55 8.43 8.00 1xsfA21 GLY 15 HA2 -0.01 0.24 0.86 -0.51 4.01 4.59 1xsfA21 GLY 15 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1xsfA21 THR 16 H -0.01 0.04 0.15 -0.55 8.28 7.91 1xsfA21 THR 16 HA -0.01 0.13 0.48 -0.75 4.39 4.24 1xsfA21 THR 16 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1xsfA21 THR 16 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1xsfA21 LYS 17 H -0.01 -0.08 -0.19 -0.55 8.42 7.59 1xsfA21 LYS 17 HA -0.01 0.27 0.83 -0.75 4.32 4.66 1xsfA21 LYS 17 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.81 1xsfA21 LYS 17 HB3 -0.01 0.11 -0.03 -0.04 1.79 1.83 1xsfA21 LYS 17 HG2 -0.01 -0.11 -0.01 -0.04 1.46 1.29 1xsfA21 LYS 17 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1xsfA21 LYS 17 HD2 -0.01 0.10 -0.09 -0.04 1.69 1.66 1xsfA21 LYS 17 HD3 -0.01 -0.11 -0.61 -0.04 1.68 0.91 1xsfA21 LYS 17 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1xsfA21 LYS 17 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.90 1xsfA21 PRO 18 HA -0.01 0.04 0.42 -0.51 4.44 4.38 1xsfA21 PRO 18 HB2 -0.02 0.02 -0.09 -0.04 2.28 2.16 1xsfA21 PRO 18 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1xsfA21 PRO 18 HG2 -0.01 0.01 0.03 -0.04 2.03 2.01 1xsfA21 PRO 18 HG3 -0.01 0.14 -0.04 -0.04 2.03 2.07 1xsfA21 PRO 18 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1xsfA21 PRO 18 HD3 -0.01 0.51 0.01 -0.04 3.65 4.12 1xsfA21 GLY 19 H -0.01 0.08 0.14 -0.55 8.43 8.09 1xsfA21 GLY 19 HA2 -0.01 0.03 0.28 -0.51 4.01 3.81 1xsfA21 GLY 19 HA3 -0.01 0.18 0.58 -0.51 4.01 4.25 1xsfA21 THR 20 H -0.00 0.03 0.10 -0.55 8.28 7.86 1xsfA21 THR 20 HA -0.00 0.13 0.34 -0.75 4.39 4.10 1xsfA21 THR 20 HB -0.00 0.00 0.13 -0.04 4.32 4.41 1xsfA21 THR 20 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1xsfA21 GLU 21 H -0.00 0.14 -0.12 -0.55 8.60 8.08 1xsfA21 GLU 21 HA -0.00 0.15 0.55 -0.75 4.29 4.23 1xsfA21 GLU 21 HB2 0.00 -0.04 -0.07 -0.04 2.09 1.94 1xsfA21 GLU 21 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.93 1xsfA21 GLU 21 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 1xsfA21 GLU 21 HG3 -0.00 -0.11 -0.51 -0.04 2.34 1.68 1xsfA21 VAL 22 H 0.00 0.13 0.02 -0.55 8.24 7.84 1xsfA21 VAL 22 HA 0.02 0.16 0.59 -0.75 4.13 4.15 1xsfA21 VAL 22 HB 0.01 -0.12 0.10 -0.04 2.12 2.07 1xsfA21 VAL 22 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 1xsfA21 VAL 22 HG23 0.03 0.02 0.02 -0.04 0.95 0.97 1xsfA21 PRO 23 HA 0.01 0.05 0.13 -0.51 4.44 4.12 1xsfA21 PRO 23 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1xsfA21 PRO 23 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1xsfA21 PRO 23 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1xsfA21 PRO 23 HG3 0.01 0.04 0.14 -0.04 2.03 2.19 1xsfA21 PRO 23 HD2 0.05 0.06 0.13 -0.04 3.68 3.87 1xsfA21 PRO 23 HD3 0.02 0.19 0.36 -0.04 3.65 4.18 1xsfA21 PRO 24 HA 0.02 -0.02 0.53 -0.51 4.44 4.45 1xsfA21 PRO 24 HB2 0.03 0.02 -0.12 -0.04 2.28 2.16 1xsfA21 PRO 24 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1xsfA21 PRO 24 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1xsfA21 PRO 24 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 1xsfA21 PRO 24 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 1xsfA21 PRO 24 HD3 0.01 0.17 0.04 -0.04 3.65 3.83 1xsfA21 VAL 25 H 0.06 0.11 0.20 -0.55 8.24 8.07 1xsfA21 VAL 25 HA 0.07 0.27 0.93 -0.75 4.13 4.64 1xsfA21 VAL 25 HB 0.15 -0.09 0.05 -0.04 2.12 2.19 1xsfA21 VAL 25 HG13 0.15 -0.06 -0.06 -0.04 0.97 0.95 1xsfA21 VAL 25 HG23 0.04 0.08 -0.13 -0.04 0.95 0.91 1xsfA21 ILE 26 H 0.08 0.28 0.14 -0.55 8.25 8.20 1xsfA21 ILE 26 HA 0.05 0.12 0.23 -0.75 4.18 3.82 1xsfA21 ILE 26 HB 0.06 0.02 0.07 -0.04 1.89 2.00 1xsfA21 ILE 26 HG12 0.05 -0.02 0.12 -0.04 1.49 1.60 1xsfA21 ILE 26 HG13 0.03 0.06 0.04 -0.04 1.21 1.31 1xsfA21 ILE 26 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1xsfA21 ILE 26 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1xsfA21 ASP 27 H 0.16 0.08 -0.43 -0.55 8.40 7.67 1xsfA21 ASP 27 HA 0.00 0.27 0.75 -0.75 4.63 4.91 1xsfA21 ASP 27 HB2 0.34 0.02 -0.02 -0.04 2.71 3.01 1xsfA21 ASP 27 HB3 0.21 0.02 0.12 -0.04 2.70 3.01 1xsfA21 GLY 28 H 0.19 0.56 -0.37 -0.55 8.43 8.27 1xsfA21 GLY 28 HA2 0.64 0.01 0.36 -0.51 4.01 4.51 1xsfA21 GLY 28 HA3 0.24 0.13 0.32 -0.51 4.01 4.19 1xsfA21 SER 29 H 0.06 0.17 -0.74 -0.55 8.46 7.40 1xsfA21 SER 29 HA 0.07 0.10 0.52 -0.75 4.49 4.43 1xsfA21 SER 29 HB2 -0.06 0.09 0.05 -0.04 3.95 3.99 1xsfA21 SER 29 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 1xsfA21 ILE 30 H -0.15 0.19 -0.14 -0.55 8.25 7.60 1xsfA21 ILE 30 HA -0.26 0.25 0.40 -0.75 4.18 3.81 1xsfA21 ILE 30 HB -0.82 -0.04 -0.06 -0.04 1.89 0.92 1xsfA21 ILE 30 HG12 -0.29 -0.06 0.23 -0.04 1.49 1.33 1xsfA21 ILE 30 HG13 -0.75 0.00 0.01 -0.04 1.21 0.43 1xsfA21 ILE 30 HG23 -1.05 0.02 -0.43 -0.04 0.93 -0.58 1xsfA21 ILE 30 HD13 -0.32 0.05 0.00 -0.04 0.88 0.57 1xsfA21 TRP 31 H -0.05 0.39 -0.24 -0.55 7.97 7.52 1xsfA21 TRP 31 HA -0.02 0.05 0.25 -0.75 4.62 4.15 1xsfA21 TRP 31 HB2 0.22 0.04 0.07 -0.04 3.23 3.52 1xsfA21 TRP 31 HB3 0.26 -0.05 -0.05 -0.04 3.23 3.35 1xsfA21 TRP 31 HD1 0.07 -0.15 -0.45 -0.04 7.22 6.65 1xsfA21 TRP 31 HE1 -0.13 -0.02 -0.10 -0.04 10.20 9.91 1xsfA21 TRP 31 HE3 -0.37 -0.04 -0.07 -0.04 7.59 7.07 1xsfA21 TRP 31 HZ2 -1.06 0.01 -0.22 -0.04 7.44 6.12 1xsfA21 TRP 31 HZ3 -2.89 0.00 -0.08 -0.04 7.13 4.12 1xsfA21 TRP 31 HH2 -3.07 -0.03 -0.07 -0.04 7.19 3.97 1xsfA21 ASP 32 H 0.31 0.35 -0.49 -0.55 8.40 8.03 1xsfA21 ASP 32 HA 0.71 -0.03 0.43 -0.75 4.63 4.98 1xsfA21 ASP 32 HB2 0.33 0.01 0.12 -0.04 2.71 3.14 1xsfA21 ASP 32 HB3 0.19 0.15 0.17 -0.04 2.70 3.17 1xsfA21 ALA 33 H 0.08 0.51 -0.21 -0.55 8.40 8.24 1xsfA21 ALA 33 HA 0.05 0.07 0.51 -0.75 4.34 4.22 1xsfA21 ALA 33 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1xsfA21 ILE 34 H 0.04 0.57 -0.23 -0.55 8.25 8.07 1xsfA21 ILE 34 HA 0.04 0.05 0.50 -0.75 4.18 4.00 1xsfA21 ILE 34 HB 0.14 0.05 0.10 -0.04 1.89 2.14 1xsfA21 ILE 34 HG12 0.00 -0.11 -0.49 -0.04 1.49 0.85 1xsfA21 ILE 34 HG13 -0.11 0.38 -0.02 -0.04 1.21 1.41 1xsfA21 ILE 34 HG23 0.17 -0.03 -0.18 -0.04 0.93 0.84 1xsfA21 ILE 34 HD13 -0.28 -0.04 -0.17 -0.04 0.88 0.35 1xsfA21 ALA 35 H -0.01 0.71 -0.13 -0.55 8.40 8.42 1xsfA21 ALA 35 HA -0.26 0.27 0.46 -0.75 4.34 4.06 1xsfA21 ALA 35 HB3 -0.95 -0.02 -0.04 -0.04 1.41 0.36 1xsfA21 GLY 36 H 0.02 0.48 -0.47 -0.55 8.43 7.92 1xsfA21 GLY 36 HA2 0.03 -0.04 0.38 -0.51 4.01 3.87 1xsfA21 GLY 36 HA3 0.05 0.15 0.25 -0.51 4.01 3.95 1xsfA21 CYS 37 H 0.00 0.16 -0.90 -0.55 8.50 7.21 1xsfA21 CYS 37 HA 0.02 0.13 0.52 -0.75 4.58 4.50 1xsfA21 CYS 37 HB2 0.02 0.18 0.13 -0.04 2.97 3.25 1xsfA21 CYS 37 HB3 0.04 0.11 0.32 -0.04 2.97 3.40 1xsfA21 GLU 38 H 0.03 0.53 0.17 -0.55 8.60 8.78 1xsfA21 GLU 38 HA 0.03 0.16 0.48 -0.75 4.29 4.21 1xsfA21 GLU 38 HB2 0.09 0.05 0.05 -0.04 2.09 2.24 1xsfA21 GLU 38 HB3 0.07 0.00 -0.01 -0.04 1.99 2.01 1xsfA21 GLU 38 HG2 0.07 0.03 -0.01 -0.04 2.34 2.38 1xsfA21 GLU 38 HG3 0.10 -0.06 0.00 -0.04 2.34 2.34 1xsfA21 ALA 39 H -0.04 0.22 -0.00 -0.55 8.40 8.03 1xsfA21 ALA 39 HA -0.02 0.15 0.66 -0.75 4.34 4.37 1xsfA21 ALA 39 HB3 -0.13 0.08 0.20 -0.04 1.41 1.52 1xsfA21 GLY 40 H -0.01 0.12 -0.61 -0.55 8.43 7.38 1xsfA21 GLY 40 HA2 0.01 0.20 0.19 -0.51 4.01 3.91 1xsfA21 GLY 40 HA3 0.01 0.07 0.46 -0.51 4.01 4.05 1xsfA21 GLY 41 H -0.03 0.36 -0.16 -0.55 8.43 8.05 1xsfA21 GLY 41 HA2 0.03 -0.07 -0.06 -0.51 4.01 3.40 1xsfA21 GLY 41 HA3 0.10 0.13 0.50 -0.51 4.01 4.23 1xsfA21 ASN 42 H -0.08 0.14 -0.22 -0.55 8.53 7.83 1xsfA21 ASN 42 HA 0.20 0.15 0.80 -0.75 4.76 5.15 1xsfA21 ASN 42 HB2 0.06 0.20 -0.24 -0.04 2.88 2.86 1xsfA21 ASN 42 HB3 0.03 0.05 0.16 -0.04 2.79 2.99 1xsfA21 ASN 42 HD21 0.14 0.02 0.11 -0.04 7.03 7.25 1xsfA21 ASN 42 HD22 0.08 0.07 -0.08 -0.04 7.74 7.77 1xsfA21 TRP 43 H 0.54 0.30 0.06 -0.55 7.97 8.31 1xsfA21 TRP 43 HA 0.05 0.01 0.30 -0.75 4.62 4.24 1xsfA21 TRP 43 HB2 0.04 0.06 0.01 -0.04 3.23 3.30 1xsfA21 TRP 43 HB3 0.05 0.16 -0.05 -0.04 3.23 3.34 1xsfA21 TRP 43 HD1 0.05 0.07 -0.13 -0.04 7.22 7.17 1xsfA21 TRP 43 HE1 0.07 0.11 -0.09 -0.04 10.20 10.25 1xsfA21 TRP 43 HE3 0.10 0.13 -0.14 -0.04 7.59 7.64 1xsfA21 TRP 43 HZ2 0.12 0.04 -0.08 -0.04 7.44 7.48 1xsfA21 TRP 43 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.13 1xsfA21 TRP 43 HH2 0.18 -0.01 -0.24 -0.04 7.19 7.08 1xsfA21 ALA 44 H 0.19 -0.00 -0.28 -0.55 8.40 7.77 1xsfA21 ALA 44 HA 0.09 0.37 0.83 -0.75 4.34 4.87 1xsfA21 ALA 44 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1xsfA21 ILE 45 H 0.07 0.09 -0.42 -0.55 8.25 7.44 1xsfA21 ILE 45 HA 0.03 0.14 0.50 -0.75 4.18 4.09 1xsfA21 ILE 45 HB 0.02 0.08 0.12 -0.04 1.89 2.07 1xsfA21 ILE 45 HG12 -0.00 -0.10 -0.02 -0.04 1.49 1.32 1xsfA21 ILE 45 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 1xsfA21 ILE 45 HG23 -0.01 -0.06 -0.07 -0.04 0.93 0.75 1xsfA21 ILE 45 HD13 0.00 0.04 0.01 -0.04 0.88 0.89 1xsfA21 ASN 46 H -0.00 0.25 0.03 -0.55 8.53 8.27 1xsfA21 ASN 46 HA -0.04 0.02 0.76 -0.75 4.76 4.75 1xsfA21 ASN 46 HB2 0.04 0.11 -0.19 -0.04 2.88 2.80 1xsfA21 ASN 46 HB3 0.00 0.07 0.16 -0.04 2.79 2.98 1xsfA21 ASN 46 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.88 1xsfA21 ASN 46 HD22 -0.03 0.07 -0.13 -0.04 7.74 7.61 1xsfA21 THR 47 H -0.08 0.17 0.02 -0.55 8.28 7.84 1xsfA21 THR 47 HA -0.05 0.19 0.54 -0.75 4.39 4.31 1xsfA21 THR 47 HB -0.08 0.08 0.03 -0.04 4.32 4.31 1xsfA21 THR 47 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 1xsfA21 GLY 48 H -0.17 0.00 -0.12 -0.55 8.43 7.60 1xsfA21 GLY 48 HA2 -0.17 0.00 0.24 -0.51 4.01 3.58 1xsfA21 GLY 48 HA3 -0.10 0.28 0.72 -0.51 4.01 4.40 1xsfA21 ASN 49 H -0.22 0.03 0.01 -0.55 8.53 7.80 1xsfA21 ASN 49 HA -0.21 0.20 0.26 -0.75 4.76 4.26 1xsfA21 ASN 49 HB2 -0.20 0.03 0.01 -0.04 2.88 2.68 1xsfA21 ASN 49 HB3 -0.32 -0.06 0.02 -0.04 2.79 2.38 1xsfA21 ASN 49 HD21 -0.37 -0.01 -0.07 -0.04 7.03 6.53 1xsfA21 ASN 49 HD22 -0.45 0.04 -0.02 -0.04 7.74 7.28 1xsfA21 GLY 50 H -0.31 0.05 -0.60 -0.55 8.43 7.02 1xsfA21 GLY 50 HA2 -0.14 0.04 0.28 -0.51 4.01 3.67 1xsfA21 GLY 50 HA3 -0.06 0.22 0.78 -0.51 4.01 4.44 1xsfA21 TYR 51 H -0.27 0.04 -0.48 -0.55 8.29 7.03 1xsfA21 TYR 51 HA -0.12 0.13 0.60 -0.75 4.56 4.41 1xsfA21 TYR 51 HB2 -0.08 0.04 -0.31 -0.04 3.06 2.67 1xsfA21 TYR 51 HB3 -0.00 -0.03 -0.68 -0.04 2.98 2.23 1xsfA21 TYR 51 HD2 -0.03 0.05 -0.73 -0.04 7.15 6.40 1xsfA21 TYR 51 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 1xsfA21 TYR 52 H 0.09 0.46 0.07 -0.55 8.29 8.35 1xsfA21 TYR 52 HA -0.08 0.16 0.94 -0.75 4.56 4.82 1xsfA21 TYR 52 HB2 -0.43 0.01 0.08 -0.04 3.06 2.68 1xsfA21 TYR 52 HB3 -0.24 -0.02 0.13 -0.04 2.98 2.81 1xsfA21 TYR 52 HD2 -0.21 0.11 -0.06 -0.04 7.15 6.95 1xsfA21 TYR 52 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.70 1xsfA21 GLY 53 H 0.06 0.31 0.18 -0.55 8.43 8.42 1xsfA21 GLY 53 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 1xsfA21 GLY 53 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 1xsfA21 GLY 54 H -0.13 0.51 0.20 -0.55 8.43 8.47 1xsfA21 GLY 54 HA2 -1.14 -0.04 0.21 -0.51 4.01 2.53 1xsfA21 GLY 54 HA3 -0.23 0.16 0.71 -0.51 4.01 4.15 1xsfA21 VAL 55 H 0.00 0.27 0.14 -0.55 8.24 8.10 1xsfA21 VAL 55 HA -0.01 0.13 0.39 -0.75 4.13 3.88 1xsfA21 VAL 55 HB 0.57 -0.02 -0.05 -0.04 2.12 2.58 1xsfA21 VAL 55 HG13 0.15 0.01 0.00 -0.04 0.97 1.09 1xsfA21 VAL 55 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1xsfA21 GLN 56 H 0.11 0.14 -0.69 -0.55 8.47 7.49 1xsfA21 GLN 56 HA 0.13 0.40 0.18 -0.75 4.36 4.31 1xsfA21 GLN 56 HB2 0.19 0.10 -0.44 -0.04 2.15 1.95 1xsfA21 GLN 56 HB3 0.17 -0.04 0.04 -0.04 2.02 2.16 1xsfA21 GLN 56 HG2 0.01 0.07 -0.34 -0.04 2.40 2.10 1xsfA21 GLN 56 HG3 0.05 0.00 -0.36 -0.04 2.39 2.04 1xsfA21 GLN 56 HE21 0.00 -0.11 -0.28 -0.04 6.97 6.54 1xsfA21 GLN 56 HE22 0.09 -0.02 -0.17 -0.04 7.69 7.55 1xsfA21 PHE 57 H 0.30 0.09 -0.11 -0.55 8.34 8.07 1xsfA21 PHE 57 HA -0.21 0.31 1.05 -0.75 4.62 5.03 1xsfA21 PHE 57 HB2 -0.15 -0.13 0.08 -0.04 3.15 2.92 1xsfA21 PHE 57 HB3 0.00 0.16 -0.13 -0.04 3.06 3.05 1xsfA21 PHE 57 HD2 0.14 -0.07 -0.27 -0.04 7.28 7.04 1xsfA21 PHE 57 HE2 0.18 0.01 -0.15 -0.04 7.38 7.38 1xsfA21 PHE 57 HZ 0.20 -0.01 -0.04 -0.04 7.32 7.43 1xsfA21 ASP 58 H -0.24 0.13 0.14 -0.55 8.40 7.88 1xsfA21 ASP 58 HA 0.06 0.21 0.30 -0.75 4.63 4.44 1xsfA21 ASP 58 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 1xsfA21 ASP 58 HB3 -0.87 0.13 0.06 -0.04 2.70 1.98 1xsfA21 GLN 59 H 0.21 0.59 0.34 -0.55 8.47 9.06 1xsfA21 GLN 59 HA 0.04 0.07 0.48 -0.75 4.36 4.20 1xsfA21 GLN 59 HB2 0.39 0.08 0.20 -0.04 2.15 2.78 1xsfA21 GLN 59 HB3 0.15 -0.02 0.20 -0.04 2.02 2.31 1xsfA21 GLN 59 HG2 0.09 0.04 0.03 -0.04 2.40 2.52 1xsfA21 GLN 59 HG3 0.09 -0.04 -0.12 -0.04 2.39 2.28 1xsfA21 GLN 59 HE21 0.06 -0.21 0.18 -0.04 6.97 6.96 1xsfA21 GLN 59 HE22 -0.28 0.60 0.27 -0.04 7.69 8.25 1xsfA21 GLY 60 H 0.09 0.10 -0.12 -0.55 8.43 7.95 1xsfA21 GLY 60 HA2 0.08 0.15 0.28 -0.51 4.01 4.01 1xsfA21 GLY 60 HA3 0.06 0.11 0.29 -0.51 4.01 3.95 1xsfA21 THR 61 H 0.06 0.05 -0.14 -0.55 8.28 7.71 1xsfA21 THR 61 HA 0.06 0.13 0.40 -0.75 4.39 4.23 1xsfA21 THR 61 HB 0.23 -0.02 0.04 -0.04 4.32 4.53 1xsfA21 THR 61 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 1xsfA21 TRP 62 H 0.25 0.39 -0.31 -0.55 7.97 7.75 1xsfA21 TRP 62 HA 0.10 0.03 0.33 -0.75 4.62 4.33 1xsfA21 TRP 62 HB2 -0.50 0.06 0.02 -0.04 3.23 2.77 1xsfA21 TRP 62 HB3 -0.16 0.18 0.16 -0.04 3.23 3.38 1xsfA21 TRP 62 HD1 -0.11 0.09 -0.29 -0.04 7.22 6.88 1xsfA21 TRP 62 HE1 -0.06 0.47 -0.57 -0.04 10.20 9.99 1xsfA21 TRP 62 HE3 -0.97 -0.01 -0.05 -0.04 7.59 6.53 1xsfA21 TRP 62 HZ2 -0.00 0.18 -0.20 -0.04 7.44 7.37 1xsfA21 TRP 62 HZ3 0.02 -0.06 0.03 -0.04 7.13 7.09 1xsfA21 TRP 62 HH2 -0.04 -0.03 -0.19 -0.04 7.19 6.89 1xsfA21 GLU 63 H 0.24 0.61 -0.16 -0.55 8.60 8.75 1xsfA21 GLU 63 HA 0.09 -0.14 0.37 -0.75 4.29 3.85 1xsfA21 GLU 63 HB2 0.16 0.04 0.14 -0.04 2.09 2.38 1xsfA21 GLU 63 HB3 0.10 0.09 0.23 -0.04 1.99 2.37 1xsfA21 GLU 63 HG2 0.04 0.04 -0.22 -0.04 2.34 2.17 1xsfA21 GLU 63 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 1xsfA21 ALA 64 H 0.06 0.49 -0.23 -0.55 8.40 8.17 1xsfA21 ALA 64 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1xsfA21 ALA 64 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 1xsfA21 ASN 65 H -0.01 0.49 -0.10 -0.55 8.53 8.36 1xsfA21 ASN 65 HA -0.04 0.10 0.57 -0.75 4.76 4.64 1xsfA21 ASN 65 HB2 -0.09 0.02 0.07 -0.04 2.88 2.84 1xsfA21 ASN 65 HB3 -0.09 -0.01 0.14 -0.04 2.79 2.79 1xsfA21 ASN 65 HD21 -0.01 -0.19 -0.18 -0.04 7.03 6.62 1xsfA21 ASN 65 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.58 1xsfA21 GLY 66 H -0.09 0.09 -0.74 -0.55 8.43 7.14 1xsfA21 GLY 66 HA2 -0.06 0.08 0.29 -0.51 4.01 3.82 1xsfA21 GLY 66 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 1xsfA21 GLY 67 H -0.41 0.59 0.14 -0.55 8.43 8.20 1xsfA21 GLY 67 HA2 -0.44 0.12 0.41 -0.51 4.01 3.59 1xsfA21 GLY 67 HA3 -2.32 0.01 0.19 -0.51 4.01 1.37 1xsfA21 LEU 68 H -0.05 0.13 -0.36 -0.55 8.37 7.54 1xsfA21 LEU 68 HA 0.37 0.10 -0.41 -0.75 4.35 3.65 1xsfA21 LEU 68 HB2 0.05 0.06 -0.09 -0.04 1.64 1.62 1xsfA21 LEU 68 HB3 0.10 0.02 -0.00 -0.04 1.64 1.72 1xsfA21 LEU 68 HG 0.09 -0.09 0.05 -0.04 1.64 1.64 1xsfA21 LEU 68 HD13 0.06 0.02 0.03 -0.04 0.93 0.99 1xsfA21 LEU 68 HD23 0.30 -0.00 -0.00 -0.04 0.89 1.15 1xsfA21 ARG 69 H -0.03 0.17 -0.47 -0.55 8.46 7.58 1xsfA21 ARG 69 HA -0.06 0.09 0.42 -0.75 4.34 4.04 1xsfA21 ARG 69 HB2 -0.25 0.02 -0.02 -0.04 1.90 1.61 1xsfA21 ARG 69 HB3 -0.14 -0.02 0.03 -0.04 1.80 1.63 1xsfA21 ARG 69 HG2 -0.22 0.27 0.02 -0.04 1.67 1.71 1xsfA21 ARG 69 HG3 -0.97 -0.03 -0.14 -0.04 1.67 0.49 1xsfA21 ARG 69 HD2 -0.23 -0.03 0.01 -0.04 3.22 2.93 1xsfA21 ARG 69 HD3 -0.42 0.07 0.02 -0.04 3.22 2.85 1xsfA21 TYR 70 H 0.10 0.24 -0.47 -0.55 8.29 7.61 1xsfA21 TYR 70 HA 0.02 0.06 0.50 -0.75 4.56 4.38 1xsfA21 TYR 70 HB2 0.06 0.32 0.12 -0.04 3.06 3.51 1xsfA21 TYR 70 HB3 0.09 -0.19 0.05 -0.04 2.98 2.89 1xsfA21 TYR 70 HD2 -0.19 -0.08 0.10 -0.04 7.15 6.94 1xsfA21 TYR 70 HE2 -0.16 0.11 -0.05 -0.04 6.85 6.71 1xsfA21 ALA 71 H 0.33 0.23 -0.38 -0.55 8.40 8.03 1xsfA21 ALA 71 HA 0.13 0.14 0.30 -0.75 4.34 4.15 1xsfA21 ALA 71 HB3 0.17 0.05 -0.04 -0.04 1.41 1.55 1xsfA21 PRO 72 HA 0.20 -0.06 0.35 -0.51 4.44 4.42 1xsfA21 PRO 72 HB2 -0.02 0.00 -0.04 -0.04 2.28 2.18 1xsfA21 PRO 72 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 1xsfA21 PRO 72 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1xsfA21 PRO 72 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1xsfA21 PRO 72 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 1xsfA21 PRO 72 HD3 0.08 0.40 0.17 -0.04 3.65 4.25 1xsfA21 ARG 73 H -0.10 0.14 -1.03 -0.55 8.46 6.91 1xsfA21 ARG 73 HA -1.14 0.11 0.55 -0.75 4.34 3.11 1xsfA21 ARG 73 HB2 -1.13 -0.07 0.03 -0.04 1.90 0.69 1xsfA21 ARG 73 HB3 -0.51 0.14 -0.20 -0.04 1.80 1.19 1xsfA21 ARG 73 HG2 -0.21 0.01 -0.05 -0.04 1.67 1.38 1xsfA21 ARG 73 HG3 -0.28 -0.21 -0.19 -0.04 1.67 0.94 1xsfA21 ARG 73 HD2 -0.13 0.04 -0.12 -0.04 3.22 2.97 1xsfA21 ARG 73 HD3 -0.08 0.07 -0.10 -0.04 3.22 3.07 1xsfA21 ALA 74 H -1.68 0.17 0.06 -0.55 8.40 6.41 1xsfA21 ALA 74 HA -1.78 0.09 0.32 -0.75 4.34 2.22 1xsfA21 ALA 74 HB3 -0.88 0.01 0.05 -0.04 1.41 0.55 1xsfA21 ASP 75 H -0.37 -0.05 -0.29 -0.55 8.40 7.14 1xsfA21 ASP 75 HA 0.02 0.64 0.53 -0.75 4.63 5.05 1xsfA21 ASP 75 HB2 0.04 0.02 -0.10 -0.04 2.71 2.62 1xsfA21 ASP 75 HB3 0.05 -0.24 0.06 -0.04 2.70 2.54 1xsfA21 LEU 76 H -0.19 0.09 -0.51 -0.55 8.37 7.22 1xsfA21 LEU 76 HA -0.01 0.13 0.74 -0.75 4.35 4.46 1xsfA21 LEU 76 HB2 -0.06 -0.08 0.00 -0.04 1.64 1.46 1xsfA21 LEU 76 HB3 -0.05 0.07 0.04 -0.04 1.64 1.65 1xsfA21 LEU 76 HG 0.02 0.06 -0.11 -0.04 1.64 1.58 1xsfA21 LEU 76 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 1xsfA21 LEU 76 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.82 1xsfA21 ALA 77 H -0.03 0.12 -0.18 -0.55 8.40 7.77 1xsfA21 ALA 77 HA 0.12 0.13 0.61 -0.75 4.34 4.43 1xsfA21 ALA 77 HB3 0.33 -0.03 -0.02 -0.04 1.41 1.66 1xsfA21 THR 78 H 0.07 0.05 0.12 -0.55 8.28 7.97 1xsfA21 THR 78 HA -0.02 0.31 0.76 -0.75 4.39 4.69 1xsfA21 THR 78 HB -0.18 -0.07 0.18 -0.04 4.32 4.21 1xsfA21 THR 78 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 1xsfA21 ARG 79 H -0.61 0.22 0.13 -0.55 8.46 7.65 1xsfA21 ARG 79 HA -2.46 0.07 0.31 -0.75 4.34 1.51 1xsfA21 ARG 79 HB2 -0.55 -0.03 0.16 -0.04 1.90 1.44 1xsfA21 ARG 79 HB3 -0.84 0.05 0.01 -0.04 1.80 0.98 1xsfA21 ARG 79 HG2 -2.96 -0.00 0.04 -0.04 1.67 -1.30 1xsfA21 ARG 79 HG3 -1.01 -0.01 0.11 -0.04 1.67 0.73 1xsfA21 ARG 79 HD2 -0.26 0.06 0.02 -0.04 3.22 2.99 1xsfA21 ARG 79 HD3 -0.31 0.02 0.03 -0.04 3.22 2.93 1xsfA21 GLU 80 H -0.23 0.11 -0.15 -0.55 8.60 7.78 1xsfA21 GLU 80 HA -0.06 0.04 0.19 -0.75 4.29 3.70 1xsfA21 GLU 80 HB2 -0.01 0.18 -0.16 -0.04 2.09 2.07 1xsfA21 GLU 80 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 1xsfA21 GLU 80 HG2 -0.08 -0.22 0.02 -0.04 2.34 2.01 1xsfA21 GLU 80 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 1xsfA21 GLU 81 H 0.01 0.06 -0.22 -0.55 8.60 7.90 1xsfA21 GLU 81 HA -0.13 0.13 0.52 -0.75 4.29 4.05 1xsfA21 GLU 81 HB2 0.22 0.04 0.09 -0.04 2.09 2.40 1xsfA21 GLU 81 HB3 0.16 0.04 0.01 -0.04 1.99 2.16 1xsfA21 GLU 81 HG2 0.28 0.24 0.09 -0.04 2.34 2.90 1xsfA21 GLU 81 HG3 0.25 0.02 0.05 -0.04 2.34 2.61 1xsfA21 GLN 82 H 0.20 0.56 -0.12 -0.55 8.47 8.57 1xsfA21 GLN 82 HA 0.51 0.00 0.35 -0.75 4.36 4.47 1xsfA21 GLN 82 HB2 0.87 0.09 0.08 -0.04 2.15 3.14 1xsfA21 GLN 82 HB3 0.63 -0.14 0.05 -0.04 2.02 2.52 1xsfA21 GLN 82 HG2 0.53 -0.08 0.04 -0.04 2.40 2.84 1xsfA21 GLN 82 HG3 0.50 0.30 -0.12 -0.04 2.39 3.03 1xsfA21 GLN 82 HE21 0.41 0.30 -0.12 -0.04 6.97 7.52 1xsfA21 GLN 82 HE22 0.31 0.00 -0.29 -0.04 7.69 7.67 1xsfA21 ILE 83 H 0.06 0.71 -0.18 -0.55 8.25 8.30 1xsfA21 ILE 83 HA -0.67 -0.04 0.37 -0.75 4.18 3.09 1xsfA21 ILE 83 HB -0.00 0.18 0.12 -0.04 1.89 2.15 1xsfA21 ILE 83 HG12 0.52 -0.12 0.03 -0.04 1.49 1.88 1xsfA21 ILE 83 HG13 0.34 0.09 0.00 -0.04 1.21 1.61 1xsfA21 ILE 83 HG23 0.22 -0.02 -0.14 -0.04 0.93 0.96 1xsfA21 ILE 83 HD13 0.10 -0.03 -0.14 -0.04 0.88 0.77 1xsfA21 ALA 84 H -0.22 0.45 -0.29 -0.55 8.40 7.79 1xsfA21 ALA 84 HA -0.13 -0.01 0.36 -0.75 4.34 3.81 1xsfA21 ALA 84 HB3 -0.29 0.06 0.12 -0.04 1.41 1.26 1xsfA21 VAL 85 H -0.59 0.59 -0.06 -0.55 8.24 7.63 1xsfA21 VAL 85 HA -0.39 0.15 0.38 -0.75 4.13 3.51 1xsfA21 VAL 85 HB -0.36 -0.02 0.12 -0.04 2.12 1.82 1xsfA21 VAL 85 HG13 -0.53 -0.03 -0.11 -0.04 0.97 0.26 1xsfA21 VAL 85 HG23 -1.62 0.12 -0.02 -0.04 0.95 -0.60 1xsfA21 ALA 86 H -0.35 0.78 0.01 -0.55 8.40 8.29 1xsfA21 ALA 86 HA -0.51 -0.01 0.40 -0.75 4.34 3.46 1xsfA21 ALA 86 HB3 -1.63 0.00 0.05 -0.04 1.41 -0.21 1xsfA21 GLU 87 H -0.53 0.41 -0.53 -0.55 8.60 7.39 1xsfA21 GLU 87 HA 0.14 -0.04 0.44 -0.75 4.29 4.08 1xsfA21 GLU 87 HB2 0.24 -0.11 0.06 -0.04 2.09 2.23 1xsfA21 GLU 87 HB3 0.11 0.28 0.13 -0.04 1.99 2.48 1xsfA21 GLU 87 HG2 0.02 -0.11 -0.00 -0.04 2.34 2.20 1xsfA21 GLU 87 HG3 -0.09 0.43 0.14 -0.04 2.34 2.78 1xsfA21 VAL 88 H -0.15 0.44 -0.25 -0.55 8.24 7.73 1xsfA21 VAL 88 HA -0.04 0.06 0.60 -0.75 4.13 4.01 1xsfA21 VAL 88 HB -0.08 0.10 0.17 -0.04 2.12 2.27 1xsfA21 VAL 88 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 1xsfA21 VAL 88 HG23 -0.07 0.11 0.14 -0.04 0.95 1.09 1xsfA21 THR 89 H -0.07 0.35 -0.26 -0.55 8.28 7.75 1xsfA21 THR 89 HA -0.01 0.07 0.34 -0.75 4.39 4.04 1xsfA21 THR 89 HB 0.39 0.07 0.10 -0.04 4.32 4.83 1xsfA21 THR 89 HG23 -0.14 -0.03 0.00 -0.04 1.22 1.01 1xsfA21 ARG 90 H 0.05 0.70 -0.05 -0.55 8.46 8.61 1xsfA21 ARG 90 HA 0.08 -0.20 0.47 -0.75 4.34 3.94 1xsfA21 ARG 90 HB2 -1.92 -0.09 0.09 -0.04 1.90 -0.07 1xsfA21 ARG 90 HB3 -0.44 0.09 0.10 -0.04 1.80 1.51 1xsfA21 ARG 90 HG2 -0.39 -0.09 0.02 -0.04 1.67 1.18 1xsfA21 ARG 90 HG3 -0.17 0.40 0.16 -0.04 1.67 2.02 1xsfA21 ARG 90 HD2 -0.23 0.05 -0.65 -0.04 3.22 2.36 1xsfA21 ARG 90 HD3 -0.89 -0.07 -0.11 -0.04 3.22 2.11 1xsfA21 LEU 91 H -0.06 0.36 -0.53 -0.55 8.37 7.59 1xsfA21 LEU 91 HA -0.02 0.01 0.29 -0.75 4.35 3.88 1xsfA21 LEU 91 HB2 -0.02 0.27 0.28 -0.04 1.64 2.13 1xsfA21 LEU 91 HB3 -0.01 0.17 0.15 -0.04 1.64 1.90 1xsfA21 LEU 91 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 1xsfA21 LEU 91 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1xsfA21 LEU 91 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 1xsfA21 ARG 92 H -0.01 0.21 -0.51 -0.55 8.46 7.60 1xsfA21 ARG 92 HA 0.01 0.12 0.47 -0.75 4.34 4.18 1xsfA21 ARG 92 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1xsfA21 ARG 92 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.77 1xsfA21 ARG 92 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1xsfA21 ARG 92 HG3 -0.01 0.16 0.10 -0.04 1.67 1.88 1xsfA21 ARG 92 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1xsfA21 ARG 92 HD3 -0.02 0.04 -0.12 -0.04 3.22 3.09 1xsfA21 GLN 93 H 0.01 0.23 0.00 -0.55 8.47 8.17 1xsfA21 GLN 93 HA 0.02 0.16 0.45 -0.75 4.36 4.24 1xsfA21 GLN 93 HB2 0.00 -0.05 0.07 -0.04 2.15 2.13 1xsfA21 GLN 93 HB3 -0.01 0.11 0.12 -0.04 2.02 2.19 1xsfA21 GLN 93 HG2 0.09 0.15 0.25 -0.04 2.40 2.84 1xsfA21 GLN 93 HG3 0.13 -0.32 -0.20 -0.04 2.39 1.96 1xsfA21 GLN 93 HE21 0.07 0.35 -0.57 -0.04 6.97 6.78 1xsfA21 GLN 93 HE22 -0.67 -0.03 -0.14 -0.04 7.69 6.81 1xsfA21 GLY 94 H 0.00 0.60 0.17 -0.55 8.43 8.66 1xsfA21 GLY 94 HA2 0.18 0.17 0.30 -0.51 4.01 4.16 1xsfA21 GLY 94 HA3 0.17 0.17 0.56 -0.51 4.01 4.39 1xsfA21 TRP 95 H 0.05 0.08 0.10 -0.55 7.97 7.65 1xsfA21 TRP 95 HA 0.62 -0.07 0.30 -0.75 4.62 4.71 1xsfA21 TRP 95 HB2 0.04 0.25 0.11 -0.04 3.23 3.58 1xsfA21 TRP 95 HB3 0.04 -0.03 0.17 -0.04 3.23 3.37 1xsfA21 TRP 95 HD1 -0.01 0.18 -0.47 -0.04 7.22 6.88 1xsfA21 TRP 95 HE1 -0.09 0.42 -0.02 -0.04 10.20 10.47 1xsfA21 TRP 95 HE3 -0.74 -0.02 -0.03 -0.04 7.59 6.76 1xsfA21 TRP 95 HZ2 -0.31 0.04 -0.02 -0.04 7.44 7.12 1xsfA21 TRP 95 HZ3 -2.51 -0.04 -0.18 -0.04 7.13 4.36 1xsfA21 TRP 95 HH2 -1.43 -0.00 -0.01 -0.04 7.19 5.71 1xsfA21 GLY 96 H 0.22 0.07 -0.80 -0.55 8.43 7.37 1xsfA21 GLY 96 HA2 0.15 0.15 0.30 -0.51 4.01 4.10 1xsfA21 GLY 96 HA3 0.10 0.10 0.17 -0.51 4.01 3.86 1xsfA21 ALA 97 H 0.02 -0.01 -0.21 -0.55 8.40 7.66 1xsfA21 ALA 97 HA -0.07 0.16 0.44 -0.75 4.34 4.12 1xsfA21 ALA 97 HB3 -0.35 -0.01 0.01 -0.04 1.41 1.01 1xsfA21 TRP 98 H 0.31 -0.05 -0.50 -0.55 7.97 7.19 1xsfA21 TRP 98 HA 0.10 0.16 0.78 -0.75 4.62 4.91 1xsfA21 TRP 98 HB2 0.26 0.02 0.12 -0.04 3.23 3.58 1xsfA21 TRP 98 HB3 0.19 -0.10 -0.04 -0.04 3.23 3.24 1xsfA21 TRP 98 HD1 0.16 0.02 -0.04 -0.04 7.22 7.33 1xsfA21 TRP 98 HE1 0.02 0.16 -0.05 -0.04 10.20 10.29 1xsfA21 TRP 98 HE3 0.06 -0.12 -0.02 -0.04 7.59 7.47 1xsfA21 TRP 98 HZ2 -1.01 -0.04 -0.03 -0.04 7.44 6.32 1xsfA21 TRP 98 HZ3 -0.16 -0.07 -0.17 -0.04 7.13 6.69 1xsfA21 TRP 98 HH2 -0.41 0.08 0.08 -0.04 7.19 6.91 1xsfA21 PRO 99 HA 0.11 0.26 0.24 -0.51 4.44 4.54 1xsfA21 PRO 99 HB2 0.07 -0.24 0.26 -0.04 2.28 2.34 1xsfA21 PRO 99 HB3 0.06 0.11 0.09 -0.04 2.02 2.23 1xsfA21 PRO 99 HG2 0.06 0.01 0.12 -0.04 2.03 2.18 1xsfA21 PRO 99 HG3 0.05 0.18 0.03 -0.04 2.03 2.24 1xsfA21 PRO 99 HD2 0.16 -0.05 0.17 -0.04 3.68 3.92 1xsfA21 PRO 99 HD3 0.08 0.49 0.44 -0.04 3.65 4.61 1xsfA21 VAL 100 H 0.09 0.20 0.15 -0.55 8.24 8.13 1xsfA21 VAL 100 HA 0.04 0.13 0.24 -0.75 4.13 3.79 1xsfA21 VAL 100 HB 0.05 0.01 0.08 -0.04 2.12 2.22 1xsfA21 VAL 100 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 1xsfA21 VAL 100 HG23 0.04 0.02 0.07 -0.04 0.95 1.03 1xsfA21 CYS 101 H 0.12 0.05 -0.32 -0.55 8.50 7.80 1xsfA21 CYS 101 HA 0.03 0.17 0.22 -0.75 4.58 4.25 1xsfA21 CYS 101 HB2 0.18 0.00 -0.01 -0.04 2.97 3.10 1xsfA21 CYS 101 HB3 0.07 0.05 0.11 -0.04 2.97 3.16 1xsfA21 ALA 102 H 0.14 0.19 -0.50 -0.55 8.40 7.68 1xsfA21 ALA 102 HA -0.12 0.05 0.46 -0.75 4.34 3.97 1xsfA21 ALA 102 HB3 0.20 0.04 0.10 -0.04 1.41 1.71 1xsfA21 ALA 103 H 0.00 0.37 -0.14 -0.55 8.40 8.08 1xsfA21 ALA 103 HA -0.12 0.01 0.45 -0.75 4.34 3.92 1xsfA21 ALA 103 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 1xsfA21 ARG 104 H -0.04 0.32 -0.28 -0.55 8.46 7.91 1xsfA21 ARG 104 HA -0.05 0.06 0.42 -0.75 4.34 4.01 1xsfA21 ARG 104 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.93 1xsfA21 ARG 104 HB3 -0.03 -0.00 -0.04 -0.04 1.80 1.69 1xsfA21 ARG 104 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1xsfA21 ARG 104 HG3 -0.01 0.09 0.06 -0.04 1.67 1.77 1xsfA21 ARG 104 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1xsfA21 ARG 104 HD3 0.01 -0.09 -0.22 -0.04 3.22 2.88 1xsfA21 ALA 105 H -0.13 0.28 -0.40 -0.55 8.40 7.60 1xsfA21 ALA 105 HA -0.12 0.04 0.38 -0.75 4.34 3.89 1xsfA21 ALA 105 HB3 -0.20 -0.07 0.11 -0.04 1.41 1.21 1xsfA21 GLY 106 H -0.27 0.31 -0.27 -0.55 8.43 7.65 1xsfA21 GLY 106 HA2 -0.26 0.06 0.27 -0.51 4.01 3.57 1xsfA21 GLY 106 HA3 -0.29 0.12 0.87 -0.51 4.01 4.20 1xsfA21 ALA 107 H -0.42 0.18 0.11 -0.55 8.40 7.72 1xsfA21 ALA 107 HA -1.93 -0.04 0.27 -0.75 4.34 1.88 1xsfA21 ALA 107 HB3 -0.40 -0.02 -0.09 -0.04 1.41 0.86 1xsfA21 ARG 108 H -2.01 0.09 0.00 -0.55 8.46 5.98 1xsfA21 ARG 108 HA -0.18 0.27 0.70 -0.75 4.34 4.37 1xsfA21 ARG 108 HB2 0.16 -0.07 0.02 -0.04 1.90 1.98 1xsfA21 ARG 108 HB3 0.01 0.01 0.02 -0.04 1.80 1.79 1xsfA21 ARG 108 HG2 -0.22 0.06 -0.18 -0.04 1.67 1.29 1xsfA21 ARG 108 HG3 -0.59 0.17 -0.33 -0.04 1.67 0.89 1xsfA21 ARG 108 HD2 -0.10 -0.11 -0.03 -0.04 3.22 2.94 1xsfA21 ARG 108 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07