============================================================================= 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 10.363 6.783 17.600 -99.200 -91.000 TRP 31 1.040 10.512 2.126 -0.940 -99.200 -91.000 TRP6 31 1.020 9.906 2.564 1.277 -99.200 -91.000 TRP 43 1.040 5.357 -6.412 -3.400 -99.200 -91.000 TRP6 43 1.020 6.182 -4.212 -3.549 -99.200 -91.000 TYR 51 0.840 -2.153 -1.834 9.273 -99.200 -91.000 TYR 52 0.840 -5.800 -2.313 1.879 -99.200 -91.000 PHE 57 1.000 2.302 2.457 1.980 -99.200 -91.000 TRP 62 1.040 -2.747 3.322 -0.965 -99.200 -91.000 TRP6 62 1.020 -0.842 2.340 -1.958 -99.200 -91.000 TYR 70 0.840 0.823 6.832 -6.780 -99.200 -91.000 TRP 95 1.040 14.671 5.226 4.750 -99.200 -91.000 TRP6 95 1.020 14.163 4.015 2.805 -99.200 -91.000 TRP 98 1.040 8.258 1.271 5.819 -99.200 -91.000 TRP6 98 1.020 8.025 3.509 5.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA28 ASN 1 HA 0.00 -0.15 0.22 -0.75 4.76 4.08 1xsfA28 ASN 1 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1xsfA28 ASN 1 HB3 0.00 0.15 -0.09 -0.04 2.79 2.82 1xsfA28 ASN 1 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1xsfA28 ASN 1 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1xsfA28 VAL 2 H 0.00 0.05 0.08 -0.55 8.24 7.83 1xsfA28 VAL 2 HA 0.00 0.15 0.56 -0.75 4.13 4.09 1xsfA28 VAL 2 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1xsfA28 VAL 2 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 1xsfA28 VAL 2 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1xsfA28 VAL 3 H 0.00 -0.00 -0.02 -0.55 8.24 7.67 1xsfA28 VAL 3 HA 0.00 0.07 0.61 -0.75 4.13 4.06 1xsfA28 VAL 3 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1xsfA28 VAL 3 HG13 0.00 -0.02 0.06 -0.04 0.97 0.97 1xsfA28 VAL 3 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1xsfA28 VAL 4 H 0.00 0.14 0.19 -0.55 8.24 8.02 1xsfA28 VAL 4 HA 0.01 0.16 0.73 -0.75 4.13 4.28 1xsfA28 VAL 4 HB 0.01 -0.05 -0.02 -0.04 2.12 2.01 1xsfA28 VAL 4 HG13 0.01 0.03 -0.03 -0.04 0.97 0.93 1xsfA28 VAL 4 HG23 0.00 0.06 -0.04 -0.04 0.95 0.93 1xsfA28 THR 5 H 0.01 0.14 0.11 -0.55 8.28 8.00 1xsfA28 THR 5 HA 0.02 0.13 0.64 -0.75 4.39 4.42 1xsfA28 THR 5 HB 0.02 0.06 0.04 -0.04 4.32 4.39 1xsfA28 THR 5 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1xsfA28 PRO 6 HA 0.03 0.11 0.41 -0.51 4.44 4.48 1xsfA28 PRO 6 HB2 0.06 -0.12 -0.00 -0.04 2.28 2.18 1xsfA28 PRO 6 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1xsfA28 PRO 6 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1xsfA28 PRO 6 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1xsfA28 PRO 6 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 1xsfA28 PRO 6 HD3 0.01 0.33 0.42 -0.04 3.65 4.37 1xsfA28 ALA 7 H 0.05 0.18 0.11 -0.55 8.40 8.19 1xsfA28 ALA 7 HA 0.04 0.16 0.69 -0.75 4.34 4.48 1xsfA28 ALA 7 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 1xsfA28 HIS 8 H 0.13 0.11 -0.68 -0.55 8.41 7.43 1xsfA28 HIS 8 HA 0.02 0.17 0.67 -0.75 4.63 4.74 1xsfA28 HIS 8 HB2 0.01 -0.05 0.03 -0.04 3.26 3.21 1xsfA28 HIS 8 HB3 0.01 0.01 -0.06 -0.04 3.20 3.12 1xsfA28 HIS 8 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1xsfA28 HIS 8 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1xsfA28 GLU 9 H 0.05 -0.01 -0.31 -0.55 8.60 7.79 1xsfA28 GLU 9 HA -0.01 0.06 0.41 -0.75 4.29 4.00 1xsfA28 GLU 9 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1xsfA28 GLU 9 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 1xsfA28 GLU 9 HG2 0.03 -0.06 0.09 -0.04 2.34 2.35 1xsfA28 GLU 9 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 1xsfA28 ALA 10 H -0.02 0.12 -0.02 -0.55 8.40 7.93 1xsfA28 ALA 10 HA -0.00 0.11 0.73 -0.75 4.34 4.42 1xsfA28 ALA 10 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1xsfA28 VAL 11 H 0.01 0.09 -0.05 -0.55 8.24 7.74 1xsfA28 VAL 11 HA 0.00 0.11 0.56 -0.75 4.13 4.04 1xsfA28 VAL 11 HB 0.01 -0.15 0.18 -0.04 2.12 2.12 1xsfA28 VAL 11 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1xsfA28 VAL 11 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 1xsfA28 VAL 12 H 0.01 0.00 0.05 -0.55 8.24 7.75 1xsfA28 VAL 12 HA 0.02 -0.08 0.34 -0.75 4.13 3.65 1xsfA28 VAL 12 HB 0.02 -0.06 0.03 -0.04 2.12 2.07 1xsfA28 VAL 12 HG13 0.02 0.02 -0.30 -0.04 0.97 0.68 1xsfA28 VAL 12 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1xsfA28 ARG 13 H 0.01 -0.01 -0.00 -0.55 8.46 7.91 1xsfA28 ARG 13 HA 0.01 0.26 0.81 -0.75 4.34 4.66 1xsfA28 ARG 13 HB2 0.01 -0.09 0.18 -0.04 1.90 1.96 1xsfA28 ARG 13 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1xsfA28 ARG 13 HG2 0.00 0.15 -0.03 -0.04 1.67 1.76 1xsfA28 ARG 13 HG3 0.01 -0.11 -0.14 -0.04 1.67 1.39 1xsfA28 ARG 13 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1xsfA28 ARG 13 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1xsfA28 VAL 14 H 0.01 0.47 0.32 -0.55 8.24 8.49 1xsfA28 VAL 14 HA 0.01 0.10 0.74 -0.75 4.13 4.23 1xsfA28 VAL 14 HB 0.02 0.14 -0.01 -0.04 2.12 2.24 1xsfA28 VAL 14 HG13 0.02 -0.05 0.09 -0.04 0.97 0.99 1xsfA28 VAL 14 HG23 0.02 0.03 -0.32 -0.04 0.95 0.64 1xsfA28 GLY 15 H 0.01 0.03 0.09 -0.55 8.43 8.02 1xsfA28 GLY 15 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1xsfA28 GLY 15 HA3 0.00 0.27 0.87 -0.51 4.01 4.65 1xsfA28 THR 16 H 0.01 0.05 0.20 -0.55 8.28 8.00 1xsfA28 THR 16 HA 0.01 0.22 0.66 -0.75 4.39 4.52 1xsfA28 THR 16 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1xsfA28 THR 16 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1xsfA28 LYS 17 H 0.01 -0.12 0.03 -0.55 8.42 7.79 1xsfA28 LYS 17 HA 0.01 0.03 0.34 -0.75 4.32 3.95 1xsfA28 LYS 17 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1xsfA28 LYS 17 HB3 0.02 0.09 0.04 -0.04 1.79 1.90 1xsfA28 LYS 17 HG2 0.02 -0.16 0.13 -0.04 1.46 1.40 1xsfA28 LYS 17 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1xsfA28 LYS 17 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1xsfA28 LYS 17 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1xsfA28 LYS 17 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1xsfA28 LYS 17 HE3 0.02 0.09 0.05 -0.04 2.99 3.11 1xsfA28 PRO 18 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1xsfA28 PRO 18 HB2 0.01 -0.09 -0.00 -0.04 2.28 2.15 1xsfA28 PRO 18 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 1xsfA28 PRO 18 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1xsfA28 PRO 18 HG3 0.01 0.14 0.13 -0.04 2.03 2.26 1xsfA28 PRO 18 HD2 0.01 0.05 0.20 -0.04 3.68 3.91 1xsfA28 PRO 18 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1xsfA28 GLY 19 H 0.00 0.16 0.09 -0.55 8.43 8.13 1xsfA28 GLY 19 HA2 0.01 0.21 0.74 -0.51 4.01 4.46 1xsfA28 GLY 19 HA3 0.00 0.09 0.27 -0.51 4.01 3.85 1xsfA28 THR 20 H 0.00 0.08 -0.14 -0.55 8.28 7.68 1xsfA28 THR 20 HA -0.00 0.11 0.49 -0.75 4.39 4.23 1xsfA28 THR 20 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1xsfA28 THR 20 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1xsfA28 GLU 21 H 0.01 0.12 -0.16 -0.55 8.60 8.02 1xsfA28 GLU 21 HA 0.01 0.15 0.52 -0.75 4.29 4.21 1xsfA28 GLU 21 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 1xsfA28 GLU 21 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 1xsfA28 GLU 21 HG2 0.00 0.13 0.06 -0.04 2.34 2.49 1xsfA28 GLU 21 HG3 0.00 -0.07 -0.36 -0.04 2.34 1.87 1xsfA28 VAL 22 H 0.02 0.19 -0.06 -0.55 8.24 7.84 1xsfA28 VAL 22 HA 0.02 0.18 0.69 -0.75 4.13 4.26 1xsfA28 VAL 22 HB 0.02 0.00 0.00 -0.04 2.12 2.11 1xsfA28 VAL 22 HG13 0.04 -0.01 0.05 -0.04 0.97 1.02 1xsfA28 VAL 22 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 1xsfA28 PRO 23 HA 0.02 0.07 0.45 -0.51 4.44 4.46 1xsfA28 PRO 23 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1xsfA28 PRO 23 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1xsfA28 PRO 23 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1xsfA28 PRO 23 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1xsfA28 PRO 23 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1xsfA28 PRO 23 HD3 0.02 0.56 0.42 -0.04 3.65 4.61 1xsfA28 PRO 24 HA 0.02 -0.00 0.49 -0.51 4.44 4.44 1xsfA28 PRO 24 HB2 0.01 0.04 -0.10 -0.04 2.28 2.19 1xsfA28 PRO 24 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1xsfA28 PRO 24 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1xsfA28 PRO 24 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1xsfA28 PRO 24 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1xsfA28 PRO 24 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1xsfA28 VAL 25 H 0.03 0.02 0.15 -0.55 8.24 7.89 1xsfA28 VAL 25 HA 0.07 0.15 0.09 -0.75 4.13 3.69 1xsfA28 VAL 25 HB 0.10 -0.06 0.09 -0.04 2.12 2.20 1xsfA28 VAL 25 HG13 0.20 -0.07 -0.16 -0.04 0.97 0.90 1xsfA28 VAL 25 HG23 0.02 0.05 0.02 -0.04 0.95 1.01 1xsfA28 ILE 26 H 0.08 0.25 0.20 -0.55 8.25 8.23 1xsfA28 ILE 26 HA 0.06 0.18 0.54 -0.75 4.18 4.20 1xsfA28 ILE 26 HB 0.05 -0.00 0.11 -0.04 1.89 2.01 1xsfA28 ILE 26 HG12 0.04 0.08 0.09 -0.04 1.49 1.67 1xsfA28 ILE 26 HG13 0.03 0.03 0.04 -0.04 1.21 1.27 1xsfA28 ILE 26 HG23 0.03 0.01 0.02 -0.04 0.93 0.95 1xsfA28 ILE 26 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 1xsfA28 ASP 27 H 0.15 0.12 -0.07 -0.55 8.40 8.06 1xsfA28 ASP 27 HA 0.06 0.23 0.52 -0.75 4.63 4.69 1xsfA28 ASP 27 HB2 0.29 0.02 -0.01 -0.04 2.71 2.98 1xsfA28 ASP 27 HB3 0.13 0.04 0.13 -0.04 2.70 2.96 1xsfA28 GLY 28 H 0.21 0.20 -0.91 -0.55 8.43 7.38 1xsfA28 GLY 28 HA2 0.64 0.04 0.35 -0.51 4.01 4.52 1xsfA28 GLY 28 HA3 0.28 0.15 0.17 -0.51 4.01 4.10 1xsfA28 SER 29 H 0.12 0.21 -0.78 -0.55 8.46 7.47 1xsfA28 SER 29 HA 0.11 0.11 0.64 -0.75 4.49 4.59 1xsfA28 SER 29 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 1xsfA28 SER 29 HB3 0.02 0.06 0.05 -0.04 3.93 4.01 1xsfA28 ILE 30 H -0.06 0.21 -0.07 -0.55 8.25 7.79 1xsfA28 ILE 30 HA -0.21 0.30 0.50 -0.75 4.18 4.02 1xsfA28 ILE 30 HB -0.64 -0.07 -0.08 -0.04 1.89 1.05 1xsfA28 ILE 30 HG12 -0.15 0.02 0.25 -0.04 1.49 1.57 1xsfA28 ILE 30 HG13 -0.22 -0.05 0.03 -0.04 1.21 0.93 1xsfA28 ILE 30 HG23 -0.88 0.06 -0.41 -0.04 0.93 -0.34 1xsfA28 ILE 30 HD13 -0.20 0.06 0.04 -0.04 0.88 0.74 1xsfA28 TRP 31 H 0.06 0.30 -0.29 -0.55 7.97 7.49 1xsfA28 TRP 31 HA -0.08 0.08 0.24 -0.75 4.62 4.10 1xsfA28 TRP 31 HB2 0.16 -0.05 0.09 -0.04 3.23 3.40 1xsfA28 TRP 31 HB3 0.10 -0.03 -0.04 -0.04 3.23 3.21 1xsfA28 TRP 31 HD1 0.06 -0.16 -0.56 -0.04 7.22 6.53 1xsfA28 TRP 31 HE1 -0.13 0.00 -0.15 -0.04 10.20 9.88 1xsfA28 TRP 31 HE3 -0.43 -0.05 -0.04 -0.04 7.59 7.03 1xsfA28 TRP 31 HZ2 -0.84 0.05 -0.20 -0.04 7.44 6.41 1xsfA28 TRP 31 HZ3 -3.15 0.01 -0.07 -0.04 7.13 3.89 1xsfA28 TRP 31 HH2 -2.64 -0.02 -0.03 -0.04 7.19 4.46 1xsfA28 ASP 32 H 0.32 0.38 -0.44 -0.55 8.40 8.11 1xsfA28 ASP 32 HA 0.53 -0.04 0.47 -0.75 4.63 4.84 1xsfA28 ASP 32 HB2 0.43 0.01 0.14 -0.04 2.71 3.25 1xsfA28 ASP 32 HB3 0.22 0.10 0.19 -0.04 2.70 3.17 1xsfA28 ALA 33 H 0.09 0.49 -0.34 -0.55 8.40 8.09 1xsfA28 ALA 33 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1xsfA28 ALA 33 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 1xsfA28 ILE 34 H 0.03 0.46 -0.30 -0.55 8.25 7.89 1xsfA28 ILE 34 HA 0.04 0.07 0.46 -0.75 4.18 3.99 1xsfA28 ILE 34 HB 0.11 0.07 0.08 -0.04 1.89 2.11 1xsfA28 ILE 34 HG12 -0.00 -0.06 -0.51 -0.04 1.49 0.87 1xsfA28 ILE 34 HG13 -0.12 0.42 -0.01 -0.04 1.21 1.47 1xsfA28 ILE 34 HG23 0.22 -0.04 -0.15 -0.04 0.93 0.91 1xsfA28 ILE 34 HD13 -0.32 -0.04 -0.13 -0.04 0.88 0.34 1xsfA28 ALA 35 H 0.01 0.69 -0.15 -0.55 8.40 8.40 1xsfA28 ALA 35 HA -0.18 0.24 0.38 -0.75 4.34 4.02 1xsfA28 ALA 35 HB3 -0.58 -0.02 -0.02 -0.04 1.41 0.76 1xsfA28 GLY 36 H 0.05 0.55 -0.52 -0.55 8.43 7.96 1xsfA28 GLY 36 HA2 0.05 -0.05 0.32 -0.51 4.01 3.82 1xsfA28 GLY 36 HA3 0.07 0.15 0.21 -0.51 4.01 3.93 1xsfA28 CYS 37 H 0.02 0.26 -0.79 -0.55 8.50 7.44 1xsfA28 CYS 37 HA 0.02 0.17 0.72 -0.75 4.58 4.74 1xsfA28 CYS 37 HB2 0.03 0.17 0.10 -0.04 2.97 3.23 1xsfA28 CYS 37 HB3 0.05 0.07 0.28 -0.04 2.97 3.34 1xsfA28 GLU 38 H 0.03 0.54 0.18 -0.55 8.60 8.80 1xsfA28 GLU 38 HA 0.03 0.15 0.47 -0.75 4.29 4.18 1xsfA28 GLU 38 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 1xsfA28 GLU 38 HB3 0.05 -0.00 0.01 -0.04 1.99 2.00 1xsfA28 GLU 38 HG2 0.06 0.00 -0.05 -0.04 2.34 2.32 1xsfA28 GLU 38 HG3 0.10 -0.01 0.02 -0.04 2.34 2.42 1xsfA28 ALA 39 H -0.01 0.20 -0.01 -0.55 8.40 8.03 1xsfA28 ALA 39 HA -0.01 0.21 0.91 -0.75 4.34 4.70 1xsfA28 ALA 39 HB3 -0.07 0.03 0.19 -0.04 1.41 1.51 1xsfA28 GLY 40 H 0.01 0.06 -0.44 -0.55 8.43 7.51 1xsfA28 GLY 40 HA2 0.03 0.24 0.20 -0.51 4.01 3.97 1xsfA28 GLY 40 HA3 0.03 0.09 0.46 -0.51 4.01 4.07 1xsfA28 GLY 41 H 0.01 0.38 -0.15 -0.55 8.43 8.13 1xsfA28 GLY 41 HA2 0.12 -0.08 -0.04 -0.51 4.01 3.50 1xsfA28 GLY 41 HA3 0.15 0.14 0.51 -0.51 4.01 4.31 1xsfA28 ASN 42 H -0.01 0.13 -0.14 -0.55 8.53 7.97 1xsfA28 ASN 42 HA 0.24 0.16 0.77 -0.75 4.76 5.18 1xsfA28 ASN 42 HB2 0.07 0.23 -0.33 -0.04 2.88 2.81 1xsfA28 ASN 42 HB3 0.05 -0.06 0.17 -0.04 2.79 2.91 1xsfA28 ASN 42 HD21 0.07 -0.01 -0.03 -0.04 7.03 7.02 1xsfA28 ASN 42 HD22 0.08 0.17 -0.01 -0.04 7.74 7.94 1xsfA28 TRP 43 H 0.59 0.32 0.04 -0.55 7.97 8.37 1xsfA28 TRP 43 HA 0.07 0.01 -0.00 -0.75 4.62 3.94 1xsfA28 TRP 43 HB2 0.04 0.07 -0.00 -0.04 3.23 3.30 1xsfA28 TRP 43 HB3 0.05 0.20 0.01 -0.04 3.23 3.45 1xsfA28 TRP 43 HD1 0.05 0.01 -0.17 -0.04 7.22 7.06 1xsfA28 TRP 43 HE1 0.07 0.09 -0.10 -0.04 10.20 10.21 1xsfA28 TRP 43 HE3 0.09 0.19 -0.14 -0.04 7.59 7.68 1xsfA28 TRP 43 HZ2 0.11 0.04 -0.05 -0.04 7.44 7.50 1xsfA28 TRP 43 HZ3 0.08 0.03 -0.01 -0.04 7.13 7.18 1xsfA28 TRP 43 HH2 0.14 -0.00 -0.10 -0.04 7.19 7.19 1xsfA28 ALA 44 H 0.19 0.00 -0.50 -0.55 8.40 7.54 1xsfA28 ALA 44 HA 0.11 0.22 0.91 -0.75 4.34 4.83 1xsfA28 ALA 44 HB3 0.09 0.03 0.04 -0.04 1.41 1.52 1xsfA28 ILE 45 H 0.08 0.16 -0.20 -0.55 8.25 7.74 1xsfA28 ILE 45 HA 0.03 0.11 0.36 -0.75 4.18 3.93 1xsfA28 ILE 45 HB 0.04 0.05 0.14 -0.04 1.89 2.08 1xsfA28 ILE 45 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.26 1xsfA28 ILE 45 HG13 0.01 0.02 0.02 -0.04 1.21 1.22 1xsfA28 ILE 45 HG23 0.00 -0.05 -0.09 -0.04 0.93 0.75 1xsfA28 ILE 45 HD13 0.00 0.04 0.01 -0.04 0.88 0.90 1xsfA28 ASN 46 H -0.01 0.23 0.04 -0.55 8.53 8.25 1xsfA28 ASN 46 HA -0.10 0.11 0.59 -0.75 4.76 4.61 1xsfA28 ASN 46 HB2 -0.02 0.09 -0.16 -0.04 2.88 2.75 1xsfA28 ASN 46 HB3 -0.04 0.05 0.15 -0.04 2.79 2.91 1xsfA28 ASN 46 HD21 -0.37 0.01 0.09 -0.04 7.03 6.72 1xsfA28 ASN 46 HD22 -0.65 -0.07 -0.05 -0.04 7.74 6.92 1xsfA28 THR 47 H -0.09 0.20 0.04 -0.55 8.28 7.87 1xsfA28 THR 47 HA -0.05 0.18 0.50 -0.75 4.39 4.26 1xsfA28 THR 47 HB -0.08 0.07 0.06 -0.04 4.32 4.32 1xsfA28 THR 47 HG23 -0.05 0.02 -0.00 -0.04 1.22 1.15 1xsfA28 GLY 48 H -0.14 -0.02 -0.19 -0.55 8.43 7.54 1xsfA28 GLY 48 HA2 -0.11 0.03 0.24 -0.51 4.01 3.66 1xsfA28 GLY 48 HA3 -0.08 0.29 0.74 -0.51 4.01 4.45 1xsfA28 ASN 49 H -0.19 -0.03 0.01 -0.55 8.53 7.77 1xsfA28 ASN 49 HA -0.17 0.26 0.55 -0.75 4.76 4.65 1xsfA28 ASN 49 HB2 -0.44 0.07 0.13 -0.04 2.88 2.59 1xsfA28 ASN 49 HB3 -0.25 0.07 -0.02 -0.04 2.79 2.55 1xsfA28 ASN 49 HD21 -0.75 0.07 -0.03 -0.04 7.03 6.28 1xsfA28 ASN 49 HD22 -0.60 0.04 -0.08 -0.04 7.74 7.05 1xsfA28 GLY 50 H -0.19 0.04 -0.32 -0.55 8.43 7.41 1xsfA28 GLY 50 HA2 -0.07 0.05 0.28 -0.51 4.01 3.77 1xsfA28 GLY 50 HA3 0.07 0.20 0.73 -0.51 4.01 4.49 1xsfA28 TYR 51 H -0.15 -0.05 -0.23 -0.55 8.29 7.31 1xsfA28 TYR 51 HA 0.03 0.18 1.07 -0.75 4.56 5.09 1xsfA28 TYR 51 HB2 -0.06 -0.05 -0.20 -0.04 3.06 2.71 1xsfA28 TYR 51 HB3 0.04 0.12 -0.64 -0.04 2.98 2.46 1xsfA28 TYR 51 HD2 -0.02 -0.05 -0.54 -0.04 7.15 6.50 1xsfA28 TYR 51 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1xsfA28 TYR 52 H 0.28 0.63 0.12 -0.55 8.29 8.77 1xsfA28 TYR 52 HA -0.01 0.27 0.94 -0.75 4.56 5.01 1xsfA28 TYR 52 HB2 -0.20 -0.03 0.05 -0.04 3.06 2.83 1xsfA28 TYR 52 HB3 -0.15 -0.08 0.08 -0.04 2.98 2.78 1xsfA28 TYR 52 HD2 -0.07 0.10 -0.08 -0.04 7.15 7.06 1xsfA28 TYR 52 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1xsfA28 GLY 53 H 0.12 0.09 -0.00 -0.55 8.43 8.09 1xsfA28 GLY 53 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 1xsfA28 GLY 53 HA3 0.08 -0.19 -0.11 -0.51 4.01 3.28 1xsfA28 GLY 54 H -0.13 0.45 0.15 -0.55 8.43 8.36 1xsfA28 GLY 54 HA2 -1.21 -0.03 0.21 -0.51 4.01 2.47 1xsfA28 GLY 54 HA3 -0.48 0.21 0.90 -0.51 4.01 4.12 1xsfA28 VAL 55 H -0.19 0.24 0.05 -0.55 8.24 7.78 1xsfA28 VAL 55 HA -0.06 0.18 0.61 -0.75 4.13 4.11 1xsfA28 VAL 55 HB 0.31 0.05 0.06 -0.04 2.12 2.49 1xsfA28 VAL 55 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1xsfA28 VAL 55 HG23 -0.20 -0.01 -0.09 -0.04 0.95 0.60 1xsfA28 GLN 56 H -0.02 0.03 -0.70 -0.55 8.47 7.24 1xsfA28 GLN 56 HA 0.10 0.52 0.20 -0.75 4.36 4.42 1xsfA28 GLN 56 HB2 0.04 -0.01 -0.40 -0.04 2.15 1.74 1xsfA28 GLN 56 HB3 0.07 0.11 -0.06 -0.04 2.02 2.11 1xsfA28 GLN 56 HG2 0.35 -0.07 -0.05 -0.04 2.40 2.59 1xsfA28 GLN 56 HG3 0.12 0.00 -0.19 -0.04 2.39 2.28 1xsfA28 GLN 56 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.95 1xsfA28 GLN 56 HE22 0.01 -0.08 -0.07 -0.04 7.69 7.51 1xsfA28 PHE 57 H 0.23 0.04 -0.20 -0.55 8.34 7.86 1xsfA28 PHE 57 HA -0.00 0.08 0.51 -0.75 4.62 4.45 1xsfA28 PHE 57 HB2 0.16 -0.07 0.06 -0.04 3.15 3.26 1xsfA28 PHE 57 HB3 0.28 0.10 -0.13 -0.04 3.06 3.27 1xsfA28 PHE 57 HD2 0.21 -0.06 -0.10 -0.04 7.28 7.29 1xsfA28 PHE 57 HE2 0.07 0.09 -0.12 -0.04 7.38 7.38 1xsfA28 PHE 57 HZ -0.08 -0.05 -0.10 -0.04 7.32 7.05 1xsfA28 ASP 58 H -0.21 0.16 0.20 -0.55 8.40 7.99 1xsfA28 ASP 58 HA 0.06 0.22 0.85 -0.75 4.63 5.00 1xsfA28 ASP 58 HB2 -0.05 0.02 0.12 -0.04 2.71 2.76 1xsfA28 ASP 58 HB3 -1.32 0.15 0.10 -0.04 2.70 1.59 1xsfA28 GLN 59 H 0.30 0.64 0.31 -0.55 8.47 9.17 1xsfA28 GLN 59 HA 0.16 0.06 0.38 -0.75 4.36 4.21 1xsfA28 GLN 59 HB2 0.43 0.13 0.22 -0.04 2.15 2.89 1xsfA28 GLN 59 HB3 0.18 -0.03 0.17 -0.04 2.02 2.31 1xsfA28 GLN 59 HG2 0.13 0.03 0.04 -0.04 2.40 2.55 1xsfA28 GLN 59 HG3 0.11 -0.04 -0.06 -0.04 2.39 2.36 1xsfA28 GLN 59 HE21 0.07 -0.20 0.18 -0.04 6.97 6.98 1xsfA28 GLN 59 HE22 -0.32 0.63 0.29 -0.04 7.69 8.26 1xsfA28 GLY 60 H 0.11 0.08 -0.29 -0.55 8.43 7.79 1xsfA28 GLY 60 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 1xsfA28 GLY 60 HA3 0.06 0.10 0.28 -0.51 4.01 3.94 1xsfA28 THR 61 H 0.07 0.08 -0.09 -0.55 8.28 7.79 1xsfA28 THR 61 HA 0.05 0.12 0.43 -0.75 4.39 4.23 1xsfA28 THR 61 HB 0.17 -0.04 0.12 -0.04 4.32 4.52 1xsfA28 THR 61 HG23 0.12 0.03 -0.06 -0.04 1.22 1.27 1xsfA28 TRP 62 H 0.30 0.49 -0.30 -0.55 7.97 7.91 1xsfA28 TRP 62 HA -0.51 0.05 0.41 -0.75 4.62 3.82 1xsfA28 TRP 62 HB2 -0.17 -0.03 -0.02 -0.04 3.23 2.97 1xsfA28 TRP 62 HB3 -0.10 0.21 0.09 -0.04 3.23 3.39 1xsfA28 TRP 62 HD1 -0.14 0.10 -0.25 -0.04 7.22 6.88 1xsfA28 TRP 62 HE1 -0.10 0.37 -0.54 -0.04 10.20 9.89 1xsfA28 TRP 62 HE3 -1.62 -0.02 -0.01 -0.04 7.59 5.91 1xsfA28 TRP 62 HZ2 -0.04 0.17 -0.21 -0.04 7.44 7.32 1xsfA28 TRP 62 HZ3 -0.29 -0.01 0.09 -0.04 7.13 6.89 1xsfA28 TRP 62 HH2 -0.11 -0.05 -0.23 -0.04 7.19 6.75 1xsfA28 GLU 63 H 0.19 0.55 -0.15 -0.55 8.60 8.64 1xsfA28 GLU 63 HA -0.02 -0.17 0.45 -0.75 4.29 3.79 1xsfA28 GLU 63 HB2 0.13 0.03 0.17 -0.04 2.09 2.37 1xsfA28 GLU 63 HB3 0.07 0.12 0.23 -0.04 1.99 2.37 1xsfA28 GLU 63 HG2 0.01 0.05 -0.16 -0.04 2.34 2.20 1xsfA28 GLU 63 HG3 0.02 -0.08 0.07 -0.04 2.34 2.32 1xsfA28 ALA 64 H 0.00 0.40 -0.26 -0.55 8.40 8.00 1xsfA28 ALA 64 HA -0.02 0.04 0.32 -0.75 4.34 3.92 1xsfA28 ALA 64 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1xsfA28 ASN 65 H -0.12 0.39 -0.13 -0.55 8.53 8.14 1xsfA28 ASN 65 HA -0.08 0.14 0.72 -0.75 4.76 4.79 1xsfA28 ASN 65 HB2 -0.25 -0.04 0.10 -0.04 2.88 2.65 1xsfA28 ASN 65 HB3 -0.13 -0.01 0.22 -0.04 2.79 2.83 1xsfA28 ASN 65 HD21 -0.01 0.37 0.13 -0.04 7.03 7.47 1xsfA28 ASN 65 HD22 0.06 -0.13 0.03 -0.04 7.74 7.65 1xsfA28 GLY 66 H -0.21 0.09 -0.58 -0.55 8.43 7.18 1xsfA28 GLY 66 HA2 -0.15 0.06 0.30 -0.51 4.01 3.72 1xsfA28 GLY 66 HA3 -0.13 0.16 0.55 -0.51 4.01 4.08 1xsfA28 GLY 67 H -0.58 0.46 0.17 -0.55 8.43 7.94 1xsfA28 GLY 67 HA2 -0.49 0.13 0.39 -0.51 4.01 3.53 1xsfA28 GLY 67 HA3 -2.52 0.03 0.20 -0.51 4.01 1.21 1xsfA28 LEU 68 H -0.10 0.12 -0.24 -0.55 8.37 7.61 1xsfA28 LEU 68 HA 0.30 0.03 -0.48 -0.75 4.35 3.44 1xsfA28 LEU 68 HB2 0.01 0.04 -0.03 -0.04 1.64 1.61 1xsfA28 LEU 68 HB3 0.05 0.05 -0.05 -0.04 1.64 1.64 1xsfA28 LEU 68 HG 0.19 -0.03 0.08 -0.04 1.64 1.84 1xsfA28 LEU 68 HD13 0.11 -0.00 0.03 -0.04 0.93 1.03 1xsfA28 LEU 68 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1xsfA28 ARG 69 H -0.15 0.18 -0.58 -0.55 8.46 7.36 1xsfA28 ARG 69 HA -0.12 0.08 0.40 -0.75 4.34 3.94 1xsfA28 ARG 69 HB2 -0.32 0.01 0.00 -0.04 1.90 1.55 1xsfA28 ARG 69 HB3 -0.24 -0.02 0.02 -0.04 1.80 1.52 1xsfA28 ARG 69 HG2 -0.56 0.32 0.03 -0.04 1.67 1.42 1xsfA28 ARG 69 HG3 -1.49 -0.01 -0.16 -0.04 1.67 -0.04 1xsfA28 ARG 69 HD2 -0.35 -0.01 0.02 -0.04 3.22 2.84 1xsfA28 ARG 69 HD3 -0.88 0.02 -0.00 -0.04 3.22 2.31 1xsfA28 TYR 70 H -0.09 0.33 -0.33 -0.55 8.29 7.64 1xsfA28 TYR 70 HA 0.01 0.07 0.52 -0.75 4.56 4.40 1xsfA28 TYR 70 HB2 0.07 0.22 0.11 -0.04 3.06 3.42 1xsfA28 TYR 70 HB3 0.07 -0.21 0.07 -0.04 2.98 2.86 1xsfA28 TYR 70 HD2 -0.23 -0.05 0.11 -0.04 7.15 6.94 1xsfA28 TYR 70 HE2 -0.20 0.09 -0.08 -0.04 6.85 6.61 1xsfA28 ALA 71 H 0.28 0.34 -0.28 -0.55 8.40 8.20 1xsfA28 ALA 71 HA 0.11 0.15 0.31 -0.75 4.34 4.16 1xsfA28 ALA 71 HB3 0.14 0.04 -0.03 -0.04 1.41 1.52 1xsfA28 PRO 72 HA 0.21 -0.05 0.32 -0.51 4.44 4.40 1xsfA28 PRO 72 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.19 1xsfA28 PRO 72 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1xsfA28 PRO 72 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1xsfA28 PRO 72 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1xsfA28 PRO 72 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 1xsfA28 PRO 72 HD3 0.06 0.37 0.18 -0.04 3.65 4.21 1xsfA28 ARG 73 H -0.14 0.12 -0.98 -0.55 8.46 6.91 1xsfA28 ARG 73 HA -1.27 0.13 0.58 -0.75 4.34 3.03 1xsfA28 ARG 73 HB2 -0.99 -0.05 0.03 -0.04 1.90 0.84 1xsfA28 ARG 73 HB3 -0.58 0.15 -0.18 -0.04 1.80 1.14 1xsfA28 ARG 73 HG2 -0.19 0.01 -0.04 -0.04 1.67 1.42 1xsfA28 ARG 73 HG3 -0.21 -0.26 -0.10 -0.04 1.67 1.06 1xsfA28 ARG 73 HD2 -0.09 0.05 -0.10 -0.04 3.22 3.04 1xsfA28 ARG 73 HD3 -0.05 0.06 -0.08 -0.04 3.22 3.12 1xsfA28 ALA 74 H -1.56 0.20 0.06 -0.55 8.40 6.55 1xsfA28 ALA 74 HA -1.25 0.07 0.34 -0.75 4.34 2.74 1xsfA28 ALA 74 HB3 -0.55 0.00 0.05 -0.04 1.41 0.87 1xsfA28 ASP 75 H -0.27 -0.07 -0.45 -0.55 8.40 7.05 1xsfA28 ASP 75 HA 0.07 0.66 0.72 -0.75 4.63 5.32 1xsfA28 ASP 75 HB2 0.10 -0.05 0.03 -0.04 2.71 2.75 1xsfA28 ASP 75 HB3 0.12 -0.13 0.04 -0.04 2.70 2.70 1xsfA28 LEU 76 H -0.14 0.16 -0.30 -0.55 8.37 7.54 1xsfA28 LEU 76 HA 0.01 0.14 0.69 -0.75 4.35 4.43 1xsfA28 LEU 76 HB2 -0.03 -0.07 0.01 -0.04 1.64 1.51 1xsfA28 LEU 76 HB3 -0.04 0.03 0.07 -0.04 1.64 1.66 1xsfA28 LEU 76 HG 0.03 0.05 -0.10 -0.04 1.64 1.58 1xsfA28 LEU 76 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1xsfA28 LEU 76 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1xsfA28 ALA 77 H -0.03 0.17 -0.07 -0.55 8.40 7.92 1xsfA28 ALA 77 HA 0.13 0.11 0.49 -0.75 4.34 4.32 1xsfA28 ALA 77 HB3 0.34 -0.04 -0.07 -0.04 1.41 1.61 1xsfA28 THR 78 H 0.10 0.06 0.15 -0.55 8.28 8.04 1xsfA28 THR 78 HA -0.01 0.32 0.63 -0.75 4.39 4.57 1xsfA28 THR 78 HB -0.12 -0.11 0.20 -0.04 4.32 4.25 1xsfA28 THR 78 HG23 -0.01 0.07 -0.00 -0.04 1.22 1.23 1xsfA28 ARG 79 H -0.36 0.24 0.14 -0.55 8.46 7.93 1xsfA28 ARG 79 HA -0.04 0.10 0.36 -0.75 4.34 4.01 1xsfA28 ARG 79 HB2 -0.13 -0.01 0.11 -0.04 1.90 1.83 1xsfA28 ARG 79 HB3 -0.18 0.06 0.07 -0.04 1.80 1.71 1xsfA28 ARG 79 HG2 -0.47 -0.04 0.16 -0.04 1.67 1.28 1xsfA28 ARG 79 HG3 -0.36 0.09 0.06 -0.04 1.67 1.42 1xsfA28 ARG 79 HD2 -3.38 -0.03 0.03 -0.04 3.22 -0.20 1xsfA28 ARG 79 HD3 -1.44 0.03 0.04 -0.04 3.22 1.81 1xsfA28 GLU 80 H -0.05 0.15 -0.08 -0.55 8.60 8.08 1xsfA28 GLU 80 HA 0.01 0.03 0.27 -0.75 4.29 3.84 1xsfA28 GLU 80 HB2 0.00 0.13 0.07 -0.04 2.09 2.25 1xsfA28 GLU 80 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1xsfA28 GLU 80 HG2 -0.01 -0.16 0.05 -0.04 2.34 2.18 1xsfA28 GLU 80 HG3 0.02 0.10 -0.08 -0.04 2.34 2.35 1xsfA28 GLU 81 H 0.02 0.02 -0.39 -0.55 8.60 7.69 1xsfA28 GLU 81 HA -0.40 0.15 0.48 -0.75 4.29 3.77 1xsfA28 GLU 81 HB2 0.12 -0.15 0.16 -0.04 2.09 2.18 1xsfA28 GLU 81 HB3 0.19 0.08 -0.05 -0.04 1.99 2.17 1xsfA28 GLU 81 HG2 0.36 0.07 0.09 -0.04 2.34 2.82 1xsfA28 GLU 81 HG3 0.17 -0.00 0.02 -0.04 2.34 2.49 1xsfA28 GLN 82 H 0.21 0.79 -0.01 -0.55 8.47 8.91 1xsfA28 GLN 82 HA 0.48 0.03 0.35 -0.75 4.36 4.47 1xsfA28 GLN 82 HB2 0.52 0.12 0.05 -0.04 2.15 2.79 1xsfA28 GLN 82 HB3 0.60 0.10 0.06 -0.04 2.02 2.74 1xsfA28 GLN 82 HG2 0.31 -0.03 -0.18 -0.04 2.40 2.47 1xsfA28 GLN 82 HG3 0.80 -0.08 0.03 -0.04 2.39 3.10 1xsfA28 GLN 82 HE21 0.81 0.06 -0.05 -0.04 6.97 7.75 1xsfA28 GLN 82 HE22 0.26 0.24 0.07 -0.04 7.69 8.22 1xsfA28 ILE 83 H 0.05 0.64 -0.23 -0.55 8.25 8.16 1xsfA28 ILE 83 HA -0.64 -0.00 0.44 -0.75 4.18 3.22 1xsfA28 ILE 83 HB -0.02 0.16 0.07 -0.04 1.89 2.06 1xsfA28 ILE 83 HG12 0.29 -0.08 -0.06 -0.04 1.49 1.60 1xsfA28 ILE 83 HG13 -0.15 -0.07 -0.06 -0.04 1.21 0.90 1xsfA28 ILE 83 HG23 -0.11 -0.02 -0.24 -0.04 0.93 0.52 1xsfA28 ILE 83 HD13 0.31 0.04 -0.08 -0.04 0.88 1.11 1xsfA28 ALA 84 H -0.33 0.41 -0.29 -0.55 8.40 7.64 1xsfA28 ALA 84 HA -0.20 -0.01 0.34 -0.75 4.34 3.71 1xsfA28 ALA 84 HB3 -0.55 0.07 0.14 -0.04 1.41 1.03 1xsfA28 VAL 85 H -0.63 0.37 -0.38 -0.55 8.24 7.05 1xsfA28 VAL 85 HA -0.41 0.15 0.37 -0.75 4.13 3.49 1xsfA28 VAL 85 HB -1.00 0.12 0.10 -0.04 2.12 1.29 1xsfA28 VAL 85 HG13 -0.91 -0.05 -0.05 -0.04 0.97 -0.09 1xsfA28 VAL 85 HG23 -1.74 0.08 -0.04 -0.04 0.95 -0.79 1xsfA28 ALA 86 H -0.16 0.45 -0.11 -0.55 8.40 8.04 1xsfA28 ALA 86 HA 0.37 -0.01 0.44 -0.75 4.34 4.39 1xsfA28 ALA 86 HB3 -1.22 0.01 0.09 -0.04 1.41 0.25 1xsfA28 GLU 87 H -0.26 0.57 -0.41 -0.55 8.60 7.95 1xsfA28 GLU 87 HA 0.02 -0.07 0.29 -0.75 4.29 3.78 1xsfA28 GLU 87 HB2 -0.10 0.32 0.20 -0.04 2.09 2.46 1xsfA28 GLU 87 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1xsfA28 GLU 87 HG2 -0.11 0.22 -0.20 -0.04 2.34 2.21 1xsfA28 GLU 87 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1xsfA28 VAL 88 H -0.07 0.43 -0.21 -0.55 8.24 7.84 1xsfA28 VAL 88 HA -0.02 0.06 0.40 -0.75 4.13 3.82 1xsfA28 VAL 88 HB -0.05 0.04 0.22 -0.04 2.12 2.29 1xsfA28 VAL 88 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.86 1xsfA28 VAL 88 HG23 -0.06 0.09 0.13 -0.04 0.95 1.07 1xsfA28 THR 89 H 0.06 0.35 -0.11 -0.55 8.28 8.04 1xsfA28 THR 89 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1xsfA28 THR 89 HB 0.06 0.05 0.09 -0.04 4.32 4.48 1xsfA28 THR 89 HG23 0.29 -0.00 0.04 -0.04 1.22 1.51 1xsfA28 ARG 90 H 0.19 0.80 -0.09 -0.55 8.46 8.81 1xsfA28 ARG 90 HA 0.38 -0.16 0.42 -0.75 4.34 4.23 1xsfA28 ARG 90 HB2 -0.87 -0.15 0.08 -0.04 1.90 0.92 1xsfA28 ARG 90 HB3 0.10 0.15 0.08 -0.04 1.80 2.09 1xsfA28 ARG 90 HG2 0.01 0.03 0.08 -0.04 1.67 1.75 1xsfA28 ARG 90 HG3 -0.21 0.13 -0.16 -0.04 1.67 1.38 1xsfA28 ARG 90 HD2 -1.15 -0.06 -0.11 -0.04 3.22 1.86 1xsfA28 ARG 90 HD3 -0.99 -0.05 -0.09 -0.04 3.22 2.05 1xsfA28 LEU 91 H -0.02 0.48 -0.33 -0.55 8.37 7.96 1xsfA28 LEU 91 HA -0.07 -0.02 0.33 -0.75 4.35 3.84 1xsfA28 LEU 91 HB2 -0.00 -0.08 0.05 -0.04 1.64 1.56 1xsfA28 LEU 91 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.64 1xsfA28 LEU 91 HG -0.00 0.36 0.22 -0.04 1.64 2.18 1xsfA28 LEU 91 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 1xsfA28 LEU 91 HD23 -0.00 -0.05 -0.00 -0.04 0.89 0.79 1xsfA28 ARG 92 H 0.01 0.19 -0.36 -0.55 8.46 7.75 1xsfA28 ARG 92 HA 0.01 0.19 0.62 -0.75 4.34 4.41 1xsfA28 ARG 92 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 1xsfA28 ARG 92 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 1xsfA28 ARG 92 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 1xsfA28 ARG 92 HG3 0.01 0.17 0.23 -0.04 1.67 2.03 1xsfA28 ARG 92 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 1xsfA28 ARG 92 HD3 0.00 -0.01 -0.14 -0.04 3.22 3.04 1xsfA28 GLN 93 H 0.02 0.20 -0.02 -0.55 8.47 8.13 1xsfA28 GLN 93 HA 0.01 0.29 0.62 -0.75 4.36 4.53 1xsfA28 GLN 93 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 1xsfA28 GLN 93 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1xsfA28 GLN 93 HG2 0.09 0.27 0.22 -0.04 2.40 2.94 1xsfA28 GLN 93 HG3 0.12 -0.39 -0.08 -0.04 2.39 2.00 1xsfA28 GLN 93 HE21 -0.20 0.01 -0.03 -0.04 6.97 6.71 1xsfA28 GLN 93 HE22 -0.08 0.08 -0.04 -0.04 7.69 7.60 1xsfA28 GLY 94 H 0.01 0.52 0.15 -0.55 8.43 8.56 1xsfA28 GLY 94 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 1xsfA28 GLY 94 HA3 0.17 0.17 0.44 -0.51 4.01 4.28 1xsfA28 TRP 95 H 0.02 0.17 0.18 -0.55 7.97 7.80 1xsfA28 TRP 95 HA 0.70 -0.07 0.32 -0.75 4.62 4.81 1xsfA28 TRP 95 HB2 0.05 0.23 0.10 -0.04 3.23 3.57 1xsfA28 TRP 95 HB3 0.03 -0.04 0.16 -0.04 3.23 3.34 1xsfA28 TRP 95 HD1 0.00 0.25 -0.52 -0.04 7.22 6.92 1xsfA28 TRP 95 HE1 -0.07 0.09 0.00 -0.04 10.20 10.19 1xsfA28 TRP 95 HE3 -0.86 0.01 -0.04 -0.04 7.59 6.65 1xsfA28 TRP 95 HZ2 -0.21 0.00 -0.00 -0.04 7.44 7.19 1xsfA28 TRP 95 HZ3 -2.19 -0.04 -0.16 -0.04 7.13 4.70 1xsfA28 TRP 95 HH2 -0.76 -0.01 -0.03 -0.04 7.19 6.35 1xsfA28 GLY 96 H 0.22 0.04 -0.89 -0.55 8.43 7.25 1xsfA28 GLY 96 HA2 0.12 0.16 0.32 -0.51 4.01 4.10 1xsfA28 GLY 96 HA3 0.02 0.14 0.13 -0.51 4.01 3.79 1xsfA28 ALA 97 H 0.02 -0.01 -0.23 -0.55 8.40 7.64 1xsfA28 ALA 97 HA -0.15 0.12 0.41 -0.75 4.34 3.97 1xsfA28 ALA 97 HB3 -0.65 -0.01 -0.01 -0.04 1.41 0.70 1xsfA28 TRP 98 H 0.37 0.03 -0.71 -0.55 7.97 7.11 1xsfA28 TRP 98 HA 0.08 0.17 0.80 -0.75 4.62 4.90 1xsfA28 TRP 98 HB2 0.25 0.02 0.14 -0.04 3.23 3.60 1xsfA28 TRP 98 HB3 0.16 -0.08 -0.02 -0.04 3.23 3.25 1xsfA28 TRP 98 HD1 0.11 0.02 -0.05 -0.04 7.22 7.25 1xsfA28 TRP 98 HE1 -0.13 0.04 -0.06 -0.04 10.20 10.01 1xsfA28 TRP 98 HE3 0.17 -0.12 -0.02 -0.04 7.59 7.58 1xsfA28 TRP 98 HZ2 -0.49 -0.03 -0.04 -0.04 7.44 6.84 1xsfA28 TRP 98 HZ3 0.02 -0.07 -0.04 -0.04 7.13 6.99 1xsfA28 TRP 98 HH2 -0.06 0.07 0.06 -0.04 7.19 7.22 1xsfA28 PRO 99 HA 0.11 0.23 0.23 -0.51 4.44 4.50 1xsfA28 PRO 99 HB2 0.08 -0.16 0.22 -0.04 2.28 2.38 1xsfA28 PRO 99 HB3 0.06 0.10 0.17 -0.04 2.02 2.31 1xsfA28 PRO 99 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 1xsfA28 PRO 99 HG3 0.05 0.15 0.05 -0.04 2.03 2.24 1xsfA28 PRO 99 HD2 0.15 -0.01 0.15 -0.04 3.68 3.93 1xsfA28 PRO 99 HD3 0.04 0.53 0.37 -0.04 3.65 4.56 1xsfA28 VAL 100 H 0.06 0.21 0.15 -0.55 8.24 8.11 1xsfA28 VAL 100 HA 0.03 0.09 0.33 -0.75 4.13 3.83 1xsfA28 VAL 100 HB 0.03 0.02 0.06 -0.04 2.12 2.19 1xsfA28 VAL 100 HG13 0.01 0.02 -0.00 -0.04 0.97 0.95 1xsfA28 VAL 100 HG23 0.03 0.02 0.09 -0.04 0.95 1.04 1xsfA28 CYS 101 H 0.09 0.05 -0.59 -0.55 8.50 7.50 1xsfA28 CYS 101 HA 0.03 0.12 0.28 -0.75 4.58 4.26 1xsfA28 CYS 101 HB2 0.17 0.00 -0.07 -0.04 2.97 3.03 1xsfA28 CYS 101 HB3 0.08 0.03 0.06 -0.04 2.97 3.09 1xsfA28 ALA 102 H 0.12 0.51 -0.38 -0.55 8.40 8.10 1xsfA28 ALA 102 HA -0.13 0.03 0.43 -0.75 4.34 3.92 1xsfA28 ALA 102 HB3 0.16 0.02 0.12 -0.04 1.41 1.67 1xsfA28 ALA 103 H -0.02 0.31 -0.15 -0.55 8.40 7.98 1xsfA28 ALA 103 HA -0.16 0.01 0.47 -0.75 4.34 3.91 1xsfA28 ALA 103 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1xsfA28 ARG 104 H -0.05 0.48 -0.26 -0.55 8.46 8.07 1xsfA28 ARG 104 HA -0.06 0.05 0.49 -0.75 4.34 4.06 1xsfA28 ARG 104 HB2 -0.03 0.06 0.06 -0.04 1.90 1.96 1xsfA28 ARG 104 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.70 1xsfA28 ARG 104 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1xsfA28 ARG 104 HG3 -0.02 0.09 -0.01 -0.04 1.67 1.69 1xsfA28 ARG 104 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1xsfA28 ARG 104 HD3 0.00 -0.08 -0.16 -0.04 3.22 2.95 1xsfA28 ALA 105 H -0.16 0.15 -0.70 -0.55 8.40 7.15 1xsfA28 ALA 105 HA -0.12 0.08 0.57 -0.75 4.34 4.11 1xsfA28 ALA 105 HB3 -0.23 -0.02 0.12 -0.04 1.41 1.23 1xsfA28 GLY 106 H -0.29 0.22 -0.17 -0.55 8.43 7.65 1xsfA28 GLY 106 HA2 -0.27 0.04 0.30 -0.51 4.01 3.57 1xsfA28 GLY 106 HA3 -0.27 0.12 0.84 -0.51 4.01 4.18 1xsfA28 ALA 107 H -0.50 0.10 0.13 -0.55 8.40 7.59 1xsfA28 ALA 107 HA -2.29 -0.06 0.22 -0.75 4.34 1.46 1xsfA28 ALA 107 HB3 -0.79 0.01 -0.06 -0.04 1.41 0.53 1xsfA28 ARG 108 H -1.52 0.03 0.02 -0.55 8.46 6.44 1xsfA28 ARG 108 HA 0.42 0.02 0.16 -0.75 4.34 4.19 1xsfA28 ARG 108 HB2 -0.10 0.23 0.11 -0.04 1.90 2.11 1xsfA28 ARG 108 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1xsfA28 ARG 108 HG2 -0.22 -0.20 -0.60 -0.04 1.67 0.61 1xsfA28 ARG 108 HG3 -0.02 0.04 -0.19 -0.04 1.67 1.46 1xsfA28 ARG 108 HD2 0.18 0.00 -0.04 -0.04 3.22 3.32 1xsfA28 ARG 108 HD3 0.56 -0.07 -0.06 -0.04 3.22 3.61