============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 2 0.900 40.586 0.386 18.215 -99.200 -91.000 TYR 25 0.840 32.924 10.507 34.513 -99.200 -91.000 TYR 35 0.840 31.690 0.818 46.429 -99.200 -91.000 PHE 36 1.000 23.261 -0.442 45.752 -99.200 -91.000 PHE 41 1.000 25.027 6.958 31.972 -99.200 -91.000 HIS 42 0.900 16.836 7.328 35.498 -99.200 -91.000 PHE 49 1.000 25.308 4.364 37.995 -99.200 -91.000 PHE 58 1.000 26.987 1.566 33.928 -99.200 -91.000 HIS 59 0.900 20.440 -2.763 35.908 -99.200 -91.000 PHE 61 1.000 16.105 0.557 40.703 -99.200 -91.000 PHE 70 1.000 37.334 -0.605 27.233 -99.200 -91.000 PHE 72 1.000 30.214 5.652 34.073 -99.200 -91.000 PHE 81 1.000 37.226 0.067 22.532 -99.200 -91.000 TYR 99 0.840 49.380 -1.803 21.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0qA1 GLY 2 HA2 -0.17 -0.02 0.19 -0.51 4.01 3.49 1d0qA1 GLY 2 HA3 -0.15 -0.04 0.19 -0.51 4.01 3.50 1d0qA1 HIS 3 H -0.06 0.08 0.07 -0.55 8.41 7.95 1d0qA1 HIS 3 HA -0.07 0.02 0.31 -0.75 4.63 4.14 1d0qA1 HIS 3 HB2 -0.05 0.01 0.10 -0.04 3.26 3.28 1d0qA1 HIS 3 HB3 -0.19 0.08 -0.28 -0.04 3.20 2.76 1d0qA1 HIS 3 HD2 0.08 0.37 -0.08 -0.04 6.97 7.29 1d0qA1 HIS 3 HE1 0.11 -0.04 -0.04 -0.04 7.75 7.74 1d0qA1 ARG 4 H -0.78 0.06 0.15 -0.55 8.46 7.34 1d0qA1 ARG 4 HA -0.22 0.03 0.36 -0.75 4.34 3.76 1d0qA1 ARG 4 HB2 -1.64 -0.08 0.02 -0.04 1.90 0.16 1d0qA1 ARG 4 HB3 -0.31 0.11 0.05 -0.04 1.80 1.60 1d0qA1 ARG 4 HG2 -0.18 0.05 0.07 -0.04 1.67 1.57 1d0qA1 ARG 4 HG3 -0.32 -0.13 0.11 -0.04 1.67 1.29 1d0qA1 ARG 4 HD2 -0.10 0.10 0.02 -0.04 3.22 3.20 1d0qA1 ARG 4 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 1d0qA1 ILE 5 H 0.13 0.47 -0.43 -0.55 8.25 7.86 1d0qA1 ILE 5 HA -0.34 0.10 0.74 -0.75 4.18 3.94 1d0qA1 ILE 5 HB 0.18 0.07 0.01 -0.04 1.89 2.11 1d0qA1 ILE 5 HG12 0.13 0.03 -0.11 -0.04 1.49 1.50 1d0qA1 ILE 5 HG13 0.65 -0.09 -0.22 -0.04 1.21 1.51 1d0qA1 ILE 5 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 1d0qA1 ILE 5 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.92 1d0qA1 PRO 6 HA -0.08 0.15 0.36 -0.51 4.44 4.35 1d0qA1 PRO 6 HB2 -0.06 -0.18 0.02 -0.04 2.28 2.02 1d0qA1 PRO 6 HB3 -0.05 0.09 0.11 -0.04 2.02 2.12 1d0qA1 PRO 6 HG2 -0.24 0.00 0.06 -0.04 2.03 1.82 1d0qA1 PRO 6 HG3 -0.14 0.12 0.06 -0.04 2.03 2.03 1d0qA1 PRO 6 HD2 -0.94 0.04 0.17 -0.04 3.68 2.92 1d0qA1 PRO 6 HD3 -0.84 0.29 0.17 -0.04 3.65 3.23 1d0qA1 GLU 7 H -0.03 0.18 0.18 -0.55 8.60 8.38 1d0qA1 GLU 7 HA -0.02 0.15 0.42 -0.75 4.29 4.09 1d0qA1 GLU 7 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 1d0qA1 GLU 7 HB3 -0.01 0.03 0.12 -0.04 1.99 2.08 1d0qA1 GLU 7 HG2 -0.03 -0.02 0.16 -0.04 2.34 2.42 1d0qA1 GLU 7 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 1d0qA1 GLU 8 H -0.00 0.11 -0.12 -0.55 8.60 8.04 1d0qA1 GLU 8 HA 0.02 0.10 0.26 -0.75 4.29 3.91 1d0qA1 GLU 8 HB2 0.02 0.01 0.08 -0.04 2.09 2.15 1d0qA1 GLU 8 HB3 0.02 0.01 -0.00 -0.04 1.99 1.98 1d0qA1 GLU 8 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 1d0qA1 GLU 8 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1d0qA1 THR 9 H -0.02 0.17 -0.47 -0.55 8.28 7.41 1d0qA1 THR 9 HA 0.05 0.08 0.51 -0.75 4.39 4.28 1d0qA1 THR 9 HB -0.16 0.13 0.03 -0.04 4.32 4.28 1d0qA1 THR 9 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1d0qA1 ILE 10 H 0.01 0.48 -0.14 -0.55 8.25 8.06 1d0qA1 ILE 10 HA 0.15 0.02 0.41 -0.75 4.18 4.00 1d0qA1 ILE 10 HB 0.03 0.10 0.16 -0.04 1.89 2.15 1d0qA1 ILE 10 HG12 0.14 -0.08 -0.01 -0.04 1.49 1.50 1d0qA1 ILE 10 HG13 0.06 0.02 -0.11 -0.04 1.21 1.13 1d0qA1 ILE 10 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.87 1d0qA1 ILE 10 HD13 0.00 0.05 -0.01 -0.04 0.88 0.88 1d0qA1 GLU 11 H 0.05 0.48 -0.14 -0.55 8.60 8.45 1d0qA1 GLU 11 HA 0.08 0.00 0.49 -0.75 4.29 4.11 1d0qA1 GLU 11 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 1d0qA1 GLU 11 HB3 0.04 0.09 0.13 -0.04 1.99 2.20 1d0qA1 GLU 11 HG2 0.04 0.13 -0.19 -0.04 2.34 2.27 1d0qA1 GLU 11 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.24 1d0qA1 ALA 12 H 0.06 0.39 -0.27 -0.55 8.40 8.03 1d0qA1 ALA 12 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1d0qA1 ALA 12 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 1d0qA1 ILE 13 H 0.09 0.48 -0.21 -0.55 8.25 8.06 1d0qA1 ILE 13 HA 0.04 0.08 0.42 -0.75 4.18 3.97 1d0qA1 ILE 13 HB 0.20 0.09 0.11 -0.04 1.89 2.25 1d0qA1 ILE 13 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.42 1d0qA1 ILE 13 HG13 0.09 0.12 0.00 -0.04 1.21 1.39 1d0qA1 ILE 13 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1d0qA1 ILE 13 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 1d0qA1 ARG 14 H 0.12 0.46 -0.03 -0.55 8.46 8.45 1d0qA1 ARG 14 HA 0.01 -0.05 0.44 -0.75 4.34 3.99 1d0qA1 ARG 14 HB2 0.10 -0.08 0.12 -0.04 1.90 2.00 1d0qA1 ARG 14 HB3 0.21 0.00 0.13 -0.04 1.80 2.10 1d0qA1 ARG 14 HG2 0.10 -0.08 0.06 -0.04 1.67 1.71 1d0qA1 ARG 14 HG3 0.08 0.21 0.19 -0.04 1.67 2.11 1d0qA1 ARG 14 HD2 0.05 0.01 -0.05 -0.04 3.22 3.19 1d0qA1 ARG 14 HD3 0.05 0.06 -0.39 -0.04 3.22 2.89 1d0qA1 ARG 15 H 0.04 0.45 -0.20 -0.55 8.46 8.20 1d0qA1 ARG 15 HA 0.02 -0.00 0.47 -0.75 4.34 4.08 1d0qA1 ARG 15 HB2 0.03 -0.07 0.14 -0.04 1.90 1.96 1d0qA1 ARG 15 HB3 0.03 0.09 0.17 -0.04 1.80 2.05 1d0qA1 ARG 15 HG2 0.02 0.06 -0.33 -0.04 1.67 1.38 1d0qA1 ARG 15 HG3 0.02 -0.07 0.04 -0.04 1.67 1.61 1d0qA1 ARG 15 HD2 0.02 -0.07 -0.00 -0.04 3.22 3.12 1d0qA1 ARG 15 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1d0qA1 GLY 16 H 0.02 0.32 -0.39 -0.55 8.43 7.83 1d0qA1 GLY 16 HA2 0.01 0.00 0.48 -0.51 4.01 3.99 1d0qA1 GLY 16 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1d0qA1 VAL 17 H -0.01 0.42 -0.35 -0.55 8.24 7.75 1d0qA1 VAL 17 HA -0.03 0.18 0.85 -0.75 4.13 4.37 1d0qA1 VAL 17 HB -0.06 -0.14 -0.03 -0.04 2.12 1.86 1d0qA1 VAL 17 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.71 1d0qA1 VAL 17 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 1d0qA1 ASP 18 H -0.04 0.18 0.11 -0.55 8.40 8.10 1d0qA1 ASP 18 HA -0.03 0.30 0.93 -0.75 4.63 5.08 1d0qA1 ASP 18 HB2 -0.03 0.19 0.00 -0.04 2.71 2.83 1d0qA1 ASP 18 HB3 -0.05 -0.06 0.17 -0.04 2.70 2.73 1d0qA1 ILE 19 H -0.04 0.30 0.09 -0.55 8.25 8.05 1d0qA1 ILE 19 HA -0.10 0.03 0.40 -0.75 4.18 3.76 1d0qA1 ILE 19 HB -0.02 0.09 0.03 -0.04 1.89 1.95 1d0qA1 ILE 19 HG12 -0.18 -0.02 -0.08 -0.04 1.49 1.16 1d0qA1 ILE 19 HG13 -0.05 -0.06 -0.06 -0.04 1.21 1.01 1d0qA1 ILE 19 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 1d0qA1 ILE 19 HD13 0.14 0.03 -0.30 -0.04 0.88 0.72 1d0qA1 VAL 20 H -0.10 0.11 -0.34 -0.55 8.24 7.35 1d0qA1 VAL 20 HA -0.23 0.07 0.32 -0.75 4.13 3.53 1d0qA1 VAL 20 HB -0.20 0.01 0.01 -0.04 2.12 1.90 1d0qA1 VAL 20 HG13 -0.67 0.03 -0.18 -0.04 0.97 0.11 1d0qA1 VAL 20 HG23 -0.14 0.00 -0.12 -0.04 0.95 0.64 1d0qA1 ASP 21 H -0.12 0.08 -0.17 -0.55 8.40 7.65 1d0qA1 ASP 21 HA -0.11 0.07 0.41 -0.75 4.63 4.25 1d0qA1 ASP 21 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 1d0qA1 ASP 21 HB3 -0.07 0.04 0.17 -0.04 2.70 2.80 1d0qA1 VAL 22 H -0.09 0.46 -0.07 -0.55 8.24 8.00 1d0qA1 VAL 22 HA -0.00 0.09 0.50 -0.75 4.13 3.97 1d0qA1 VAL 22 HB -0.12 -0.02 0.09 -0.04 2.12 2.03 1d0qA1 VAL 22 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.82 1d0qA1 VAL 22 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.81 1d0qA1 ILE 23 H -0.25 0.61 -0.11 -0.55 8.25 7.95 1d0qA1 ILE 23 HA -0.38 0.03 0.42 -0.75 4.18 3.50 1d0qA1 ILE 23 HB -0.29 0.05 0.05 -0.04 1.89 1.65 1d0qA1 ILE 23 HG12 -2.73 -0.01 -0.10 -0.04 1.49 -1.40 1d0qA1 ILE 23 HG13 -0.71 0.02 -0.00 -0.04 1.21 0.48 1d0qA1 ILE 23 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 1d0qA1 ILE 23 HD13 -0.52 -0.03 -0.17 -0.04 0.88 0.13 1d0qA1 GLY 24 H -0.14 0.59 -0.23 -0.55 8.43 8.11 1d0qA1 GLY 24 HA2 -0.08 0.23 0.47 -0.51 4.01 4.12 1d0qA1 GLY 24 HA3 -0.10 0.02 0.33 -0.51 4.01 3.75 1d0qA1 GLU 25 H -0.01 0.40 -0.59 -0.55 8.60 7.86 1d0qA1 GLU 25 HA -0.15 0.05 0.60 -0.75 4.29 4.04 1d0qA1 GLU 25 HB2 -0.06 0.19 0.06 -0.04 2.09 2.24 1d0qA1 GLU 25 HB3 -0.33 -0.07 0.08 -0.04 1.99 1.63 1d0qA1 GLU 25 HG2 -0.10 -0.04 -0.02 -0.04 2.34 2.15 1d0qA1 GLU 25 HG3 -0.06 0.21 0.01 -0.04 2.34 2.47 1d0qA1 TYR 26 H 0.08 0.42 -0.14 -0.55 8.29 8.10 1d0qA1 TYR 26 HA -0.06 0.15 0.79 -0.75 4.56 4.69 1d0qA1 TYR 26 HB2 0.12 0.06 0.01 -0.04 3.06 3.21 1d0qA1 TYR 26 HB3 -0.05 -0.04 -0.02 -0.04 2.98 2.83 1d0qA1 TYR 26 HD2 0.04 0.08 -0.05 -0.04 7.15 7.17 1d0qA1 TYR 26 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.74 1d0qA1 VAL 27 H -0.01 0.36 0.16 -0.55 8.24 8.20 1d0qA1 VAL 27 HA -0.11 0.16 0.93 -0.75 4.13 4.36 1d0qA1 VAL 27 HB -0.15 -0.01 -0.10 -0.04 2.12 1.82 1d0qA1 VAL 27 HG13 -0.30 0.02 -0.29 -0.04 0.97 0.36 1d0qA1 VAL 27 HG23 -0.43 -0.01 -0.19 -0.04 0.95 0.29 1d0qA1 GLN 28 H -0.07 0.13 0.09 -0.55 8.47 8.08 1d0qA1 GLN 28 HA -0.03 0.14 0.58 -0.75 4.36 4.30 1d0qA1 GLN 28 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 1d0qA1 GLN 28 HB3 -0.02 -0.06 0.18 -0.04 2.02 2.08 1d0qA1 GLN 28 HG2 0.02 -0.03 -0.23 -0.04 2.40 2.12 1d0qA1 GLN 28 HG3 0.01 0.06 -0.03 -0.04 2.39 2.39 1d0qA1 GLN 28 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1d0qA1 GLN 28 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1d0qA1 LEU 29 H 0.00 0.20 0.23 -0.55 8.37 8.26 1d0qA1 LEU 29 HA 0.11 0.36 0.85 -0.75 4.35 4.92 1d0qA1 LEU 29 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1d0qA1 LEU 29 HB3 0.18 -0.12 -0.12 -0.04 1.64 1.54 1d0qA1 LEU 29 HG -0.03 0.21 -0.40 -0.04 1.64 1.38 1d0qA1 LEU 29 HD13 -0.16 -0.03 -0.12 -0.04 0.93 0.58 1d0qA1 LEU 29 HD23 0.14 -0.00 -0.47 -0.04 0.89 0.52 1d0qA1 LYS 30 H 0.21 0.53 0.36 -0.55 8.42 8.97 1d0qA1 LYS 30 HA 0.17 0.22 1.10 -0.75 4.32 5.05 1d0qA1 LYS 30 HB2 0.09 0.08 -0.06 -0.04 1.87 1.94 1d0qA1 LYS 30 HB3 0.09 0.04 0.05 -0.04 1.79 1.93 1d0qA1 LYS 30 HG2 0.13 0.10 0.06 -0.04 1.46 1.71 1d0qA1 LYS 30 HG3 0.11 -0.03 -0.03 -0.04 1.46 1.47 1d0qA1 LYS 30 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 1d0qA1 LYS 30 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1d0qA1 LYS 30 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1d0qA1 LYS 30 HE3 0.06 0.03 -0.16 -0.04 2.99 2.88 1d0qA1 ARG 31 H 0.05 0.13 0.14 -0.55 8.46 8.22 1d0qA1 ARG 31 HA -0.41 0.15 0.57 -0.75 4.34 3.90 1d0qA1 ARG 31 HB2 -0.38 -0.03 0.11 -0.04 1.90 1.56 1d0qA1 ARG 31 HB3 -0.12 -0.03 0.11 -0.04 1.80 1.71 1d0qA1 ARG 31 HG2 -0.18 -0.04 -0.06 -0.04 1.67 1.35 1d0qA1 ARG 31 HG3 -0.28 0.09 -0.21 -0.04 1.67 1.23 1d0qA1 ARG 31 HD2 -1.61 -0.05 -0.18 -0.04 3.22 1.34 1d0qA1 ARG 31 HD3 -0.40 -0.06 -0.05 -0.04 3.22 2.67 1d0qA1 GLN 32 H 0.03 0.79 0.18 -0.55 8.47 8.92 1d0qA1 GLN 32 HA 0.03 0.10 0.77 -0.75 4.36 4.51 1d0qA1 GLN 32 HB2 0.09 0.08 -0.09 -0.04 2.15 2.20 1d0qA1 GLN 32 HB3 0.33 -0.04 0.09 -0.04 2.02 2.36 1d0qA1 GLN 32 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 1d0qA1 GLN 32 HG3 -0.08 0.02 0.00 -0.04 2.39 2.30 1d0qA1 GLN 32 HE21 -0.77 -0.01 -0.04 -0.04 6.97 6.10 1d0qA1 GLN 32 HE22 -0.55 0.03 -0.04 -0.04 7.69 7.09 1d0qA1 GLY 33 H -0.00 0.17 0.02 -0.55 8.43 8.07 1d0qA1 GLY 33 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 1d0qA1 GLY 33 HA3 0.02 0.01 0.47 -0.51 4.01 4.01 1d0qA1 ARG 34 H 0.04 0.12 0.26 -0.55 8.46 8.33 1d0qA1 ARG 34 HA -0.03 0.27 0.86 -0.75 4.34 4.68 1d0qA1 ARG 34 HB2 0.01 -0.05 0.20 -0.04 1.90 2.02 1d0qA1 ARG 34 HB3 0.01 0.02 0.11 -0.04 1.80 1.89 1d0qA1 ARG 34 HG2 0.02 0.00 0.07 -0.04 1.67 1.72 1d0qA1 ARG 34 HG3 0.04 0.03 0.12 -0.04 1.67 1.82 1d0qA1 ARG 34 HD2 0.03 0.00 -0.00 -0.04 3.22 3.20 1d0qA1 ARG 34 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 1d0qA1 ASN 35 H 0.03 0.46 -0.10 -0.55 8.53 8.38 1d0qA1 ASN 35 HA -0.04 0.20 1.03 -0.75 4.76 5.20 1d0qA1 ASN 35 HB2 0.08 0.04 0.05 -0.04 2.88 3.01 1d0qA1 ASN 35 HB3 -0.40 0.04 0.10 -0.04 2.79 2.49 1d0qA1 ASN 35 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 1d0qA1 ASN 35 HD22 0.17 0.04 -0.03 -0.04 7.74 7.88 1d0qA1 TYR 36 H -0.09 0.58 0.39 -0.55 8.29 8.63 1d0qA1 TYR 36 HA -0.01 0.21 0.75 -0.75 4.56 4.76 1d0qA1 TYR 36 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.98 1d0qA1 TYR 36 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.88 1d0qA1 TYR 36 HD2 -0.01 -0.01 -0.25 -0.04 7.15 6.84 1d0qA1 TYR 36 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1d0qA1 PHE 37 H 0.27 0.51 0.26 -0.55 8.34 8.83 1d0qA1 PHE 37 HA 0.19 0.36 1.01 -0.75 4.62 5.43 1d0qA1 PHE 37 HB2 0.09 0.03 0.06 -0.04 3.15 3.29 1d0qA1 PHE 37 HB3 0.11 -0.01 0.04 -0.04 3.06 3.16 1d0qA1 PHE 37 HD2 0.09 0.08 -0.15 -0.04 7.28 7.26 1d0qA1 PHE 37 HE2 0.08 0.04 -0.08 -0.04 7.38 7.38 1d0qA1 PHE 37 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.25 1d0qA1 GLY 38 H 0.34 0.55 0.33 -0.55 8.43 9.10 1d0qA1 GLY 38 HA2 0.13 0.09 0.54 -0.51 4.01 4.25 1d0qA1 GLY 38 HA3 0.09 0.20 0.35 -0.51 4.01 4.14 1d0qA1 LEU 39 H -0.01 0.23 0.17 -0.55 8.37 8.22 1d0qA1 LEU 39 HA 0.00 -0.04 0.63 -0.75 4.35 4.19 1d0qA1 LEU 39 HB2 -0.08 -0.00 0.08 -0.04 1.64 1.59 1d0qA1 LEU 39 HB3 -0.08 0.14 -0.03 -0.04 1.64 1.63 1d0qA1 LEU 39 HG -0.01 -0.08 0.05 -0.04 1.64 1.56 1d0qA1 LEU 39 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1d0qA1 LEU 39 HD23 -0.02 0.06 -0.22 -0.04 0.89 0.67 1d0qA1 CYS 40 H -0.04 0.14 0.20 -0.55 8.50 8.25 1d0qA1 CYS 40 HA -0.12 0.08 0.32 -0.75 4.58 4.11 1d0qA1 CYS 40 HB2 0.28 -0.08 0.03 -0.04 2.97 3.15 1d0qA1 CYS 40 HB3 -0.04 0.15 0.10 -0.04 2.97 3.14 1d0qA1 PRO 41 HA -0.22 0.16 0.54 -0.51 4.44 4.41 1d0qA1 PRO 41 HB2 -0.44 0.07 0.05 -0.04 2.28 1.91 1d0qA1 PRO 41 HB3 -0.31 0.11 0.05 -0.04 2.02 1.83 1d0qA1 PRO 41 HG2 -1.15 0.01 -0.09 -0.04 2.03 0.76 1d0qA1 PRO 41 HG3 -0.48 0.05 -0.05 -0.04 2.03 1.50 1d0qA1 PRO 41 HD2 -0.32 -0.06 0.14 -0.04 3.68 3.40 1d0qA1 PRO 41 HD3 -0.85 0.29 0.22 -0.04 3.65 3.27 1d0qA1 PHE 42 H 0.03 -0.07 -0.28 -0.55 8.34 7.47 1d0qA1 PHE 42 HA 0.00 0.24 0.56 -0.75 4.62 4.66 1d0qA1 PHE 42 HB2 0.18 -0.12 -0.02 -0.04 3.15 3.14 1d0qA1 PHE 42 HB3 0.09 0.02 -0.05 -0.04 3.06 3.09 1d0qA1 PHE 42 HD2 0.19 0.00 -0.07 -0.04 7.28 7.36 1d0qA1 PHE 42 HE2 0.05 0.03 -0.34 -0.04 7.38 7.08 1d0qA1 PHE 42 HZ -0.69 0.08 -0.07 -0.04 7.32 6.60 1d0qA1 HIS 43 H 0.12 0.10 -0.11 -0.55 8.41 7.98 1d0qA1 HIS 43 HA 0.07 0.19 0.74 -0.75 4.63 4.87 1d0qA1 HIS 43 HB2 0.06 0.07 0.02 -0.04 3.26 3.38 1d0qA1 HIS 43 HB3 0.11 -0.12 -0.23 -0.04 3.20 2.92 1d0qA1 HIS 43 HD2 0.04 0.13 -0.20 -0.04 6.97 6.89 1d0qA1 HIS 43 HE1 -0.02 -0.14 -0.11 -0.04 7.75 7.43 1d0qA1 GLY 44 H 0.05 0.14 0.09 -0.55 8.43 8.17 1d0qA1 GLY 44 HA2 -0.14 0.16 0.67 -0.51 4.01 4.19 1d0qA1 GLY 44 HA3 -0.04 0.01 0.34 -0.51 4.01 3.81 1d0qA1 GLU 45 H -0.18 0.41 0.20 -0.55 8.60 8.48 1d0qA1 GLU 45 HA -0.00 0.08 0.52 -0.75 4.29 4.14 1d0qA1 GLU 45 HB2 -0.25 -0.02 -0.21 -0.04 2.09 1.57 1d0qA1 GLU 45 HB3 -0.01 0.12 -0.08 -0.04 1.99 1.98 1d0qA1 GLU 45 HG2 0.09 -0.11 0.14 -0.04 2.34 2.42 1d0qA1 GLU 45 HG3 0.18 0.17 0.14 -0.04 2.34 2.78 1d0qA1 LYS 46 H 0.01 0.13 0.13 -0.55 8.42 8.13 1d0qA1 LYS 46 HA -0.02 0.11 0.46 -0.75 4.32 4.12 1d0qA1 LYS 46 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1d0qA1 LYS 46 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1d0qA1 LYS 46 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 1d0qA1 LYS 46 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 1d0qA1 LYS 46 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 1d0qA1 LYS 46 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1d0qA1 LYS 46 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1d0qA1 LYS 46 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1d0qA1 THR 47 H 0.03 -0.00 -0.09 -0.55 8.28 7.67 1d0qA1 THR 47 HA 0.03 0.19 0.73 -0.75 4.39 4.58 1d0qA1 THR 47 HB 0.08 0.12 -0.01 -0.04 4.32 4.47 1d0qA1 THR 47 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.19 1d0qA1 PRO 48 HA 0.05 -0.03 0.42 -0.51 4.44 4.38 1d0qA1 PRO 48 HB2 0.13 0.03 -0.06 -0.04 2.28 2.34 1d0qA1 PRO 48 HB3 0.08 -0.01 -0.09 -0.04 2.02 1.96 1d0qA1 PRO 48 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 1d0qA1 PRO 48 HG3 0.05 0.06 0.05 -0.04 2.03 2.14 1d0qA1 PRO 48 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1d0qA1 PRO 48 HD3 0.04 0.20 0.17 -0.04 3.65 4.01 1d0qA1 SER 49 H 0.05 0.10 0.36 -0.55 8.46 8.43 1d0qA1 SER 49 HA -0.40 0.21 0.78 -0.75 4.49 4.33 1d0qA1 SER 49 HB2 -1.30 -0.21 0.18 -0.04 3.95 2.57 1d0qA1 SER 49 HB3 -0.34 0.16 -0.16 -0.04 3.93 3.56 1d0qA1 PHE 50 H 0.24 0.42 0.33 -0.55 8.34 8.77 1d0qA1 PHE 50 HA 0.06 0.23 1.02 -0.75 4.62 5.17 1d0qA1 PHE 50 HB2 0.07 -0.15 -0.10 -0.04 3.15 2.93 1d0qA1 PHE 50 HB3 0.07 0.15 -0.11 -0.04 3.06 3.12 1d0qA1 PHE 50 HD2 0.16 -0.09 -0.31 -0.04 7.28 7.00 1d0qA1 PHE 50 HE2 0.20 -0.02 -0.22 -0.04 7.38 7.29 1d0qA1 PHE 50 HZ -0.39 -0.01 -0.16 -0.04 7.32 6.72 1d0qA1 SER 51 H -0.19 0.70 0.42 -0.55 8.46 8.85 1d0qA1 SER 51 HA -0.31 0.40 1.09 -0.75 4.49 4.92 1d0qA1 SER 51 HB2 0.19 -0.02 -0.12 -0.04 3.95 3.95 1d0qA1 SER 51 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1d0qA1 VAL 52 H -0.25 0.66 0.39 -0.55 8.24 8.49 1d0qA1 VAL 52 HA -0.04 0.21 0.97 -0.75 4.13 4.52 1d0qA1 VAL 52 HB 0.02 -0.08 0.05 -0.04 2.12 2.06 1d0qA1 VAL 52 HG13 -0.04 -0.00 -0.28 -0.04 0.97 0.60 1d0qA1 VAL 52 HG23 0.03 0.02 -0.30 -0.04 0.95 0.66 1d0qA1 SER 53 H -0.00 0.68 0.27 -0.55 8.46 8.86 1d0qA1 SER 53 HA 0.01 0.28 1.09 -0.75 4.49 5.12 1d0qA1 SER 53 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 1d0qA1 SER 53 HB3 0.00 -0.05 0.19 -0.04 3.93 4.03 1d0qA1 PRO 54 HA 0.04 -0.01 0.38 -0.51 4.44 4.34 1d0qA1 PRO 54 HB2 0.07 0.07 0.04 -0.04 2.28 2.41 1d0qA1 PRO 54 HB3 0.11 0.00 0.08 -0.04 2.02 2.17 1d0qA1 PRO 54 HG2 0.10 0.15 0.11 -0.04 2.03 2.34 1d0qA1 PRO 54 HG3 0.35 -0.00 0.01 -0.04 2.03 2.35 1d0qA1 PRO 54 HD2 0.05 0.31 0.45 -0.04 3.68 4.45 1d0qA1 PRO 54 HD3 0.15 0.20 0.29 -0.04 3.65 4.24 1d0qA1 GLU 55 H 0.03 0.15 -0.01 -0.55 8.60 8.22 1d0qA1 GLU 55 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1d0qA1 GLU 55 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 1d0qA1 GLU 55 HB3 0.01 -0.07 0.08 -0.04 1.99 1.98 1d0qA1 GLU 55 HG2 0.01 0.04 -0.27 -0.04 2.34 2.08 1d0qA1 GLU 55 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1d0qA1 LYS 56 H 0.01 -0.01 -0.18 -0.55 8.42 7.69 1d0qA1 LYS 56 HA 0.01 0.19 0.58 -0.75 4.32 4.35 1d0qA1 LYS 56 HB2 0.00 -0.07 0.05 -0.04 1.87 1.82 1d0qA1 LYS 56 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.77 1d0qA1 LYS 56 HG2 0.00 0.07 -0.06 -0.04 1.46 1.43 1d0qA1 LYS 56 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.34 1d0qA1 LYS 56 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1d0qA1 LYS 56 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1d0qA1 LYS 56 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1d0qA1 LYS 56 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1d0qA1 GLN 57 H 0.02 0.32 -0.26 -0.55 8.47 8.01 1d0qA1 GLN 57 HA 0.01 -0.04 0.33 -0.75 4.36 3.91 1d0qA1 GLN 57 HB2 0.02 0.15 -0.04 -0.04 2.15 2.24 1d0qA1 GLN 57 HB3 0.02 -0.15 0.26 -0.04 2.02 2.12 1d0qA1 GLN 57 HG2 0.01 0.24 -0.06 -0.04 2.40 2.55 1d0qA1 GLN 57 HG3 0.01 0.06 0.04 -0.04 2.39 2.46 1d0qA1 GLN 57 HE21 -0.02 -0.33 0.15 -0.04 6.97 6.74 1d0qA1 GLN 57 HE22 0.01 0.49 0.25 -0.04 7.69 8.40 1d0qA1 ILE 58 H 0.02 0.19 0.10 -0.55 8.25 8.01 1d0qA1 ILE 58 HA 0.08 0.21 1.01 -0.75 4.18 4.73 1d0qA1 ILE 58 HB -0.05 0.05 0.06 -0.04 1.89 1.91 1d0qA1 ILE 58 HG12 -0.00 -0.10 -0.21 -0.04 1.49 1.14 1d0qA1 ILE 58 HG13 -0.02 -0.07 -0.36 -0.04 1.21 0.72 1d0qA1 ILE 58 HG23 0.01 0.02 -0.31 -0.04 0.93 0.61 1d0qA1 ILE 58 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1d0qA1 PHE 59 H -0.02 0.57 0.38 -0.55 8.34 8.71 1d0qA1 PHE 59 HA -0.15 0.17 1.10 -0.75 4.62 4.99 1d0qA1 PHE 59 HB2 -0.54 0.15 0.15 -0.04 3.15 2.87 1d0qA1 PHE 59 HB3 -0.16 -0.07 -0.10 -0.04 3.06 2.69 1d0qA1 PHE 59 HD2 -0.32 0.04 -0.22 -0.04 7.28 6.74 1d0qA1 PHE 59 HE2 0.25 -0.03 -0.36 -0.04 7.38 7.20 1d0qA1 PHE 59 HZ 0.05 0.05 -0.23 -0.04 7.32 7.15 1d0qA1 HIS 60 H -0.17 0.61 0.37 -0.55 8.41 8.68 1d0qA1 HIS 60 HA -0.36 0.24 0.76 -0.75 4.63 4.52 1d0qA1 HIS 60 HB2 -0.14 0.06 -0.17 -0.04 3.26 2.97 1d0qA1 HIS 60 HB3 -0.06 -0.07 -0.06 -0.04 3.20 2.96 1d0qA1 HIS 60 HD2 -0.13 0.05 0.02 -0.04 6.97 6.86 1d0qA1 HIS 60 HE1 0.13 -0.02 -0.12 -0.04 7.75 7.69 1d0qA1 CYS 61 H -0.60 0.68 0.21 -0.55 8.50 8.23 1d0qA1 CYS 61 HA -0.14 0.38 1.25 -0.75 4.58 5.31 1d0qA1 CYS 61 HB2 0.33 0.04 -0.04 -0.04 2.97 3.25 1d0qA1 CYS 61 HB3 0.04 -0.07 0.13 -0.04 2.97 3.03 1d0qA1 PHE 62 H -0.32 0.51 0.26 -0.55 8.34 8.24 1d0qA1 PHE 62 HA -0.06 0.15 0.71 -0.75 4.62 4.67 1d0qA1 PHE 62 HB2 0.09 0.03 0.12 -0.04 3.15 3.35 1d0qA1 PHE 62 HB3 0.20 0.01 0.08 -0.04 3.06 3.30 1d0qA1 PHE 62 HD2 0.12 -0.00 -0.19 -0.04 7.28 7.16 1d0qA1 PHE 62 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 1d0qA1 PHE 62 HZ 0.08 0.09 0.04 -0.04 7.32 7.49 1d0qA1 GLY 63 H -0.23 0.07 -0.11 -0.55 8.43 7.62 1d0qA1 GLY 63 HA2 0.03 0.19 0.66 -0.51 4.01 4.38 1d0qA1 GLY 63 HA3 -0.13 0.03 0.26 -0.51 4.01 3.65 1d0qA1 CYS 64 H -0.17 -0.03 -0.23 -0.55 8.50 7.52 1d0qA1 CYS 64 HA -0.19 0.24 0.48 -0.75 4.58 4.36 1d0qA1 CYS 64 HB2 -0.05 0.07 0.10 -0.04 2.97 3.05 1d0qA1 CYS 64 HB3 -0.39 0.06 -0.17 -0.04 2.97 2.44 1d0qA1 GLY 65 H -0.14 0.24 0.16 -0.55 8.43 8.13 1d0qA1 GLY 65 HA2 -0.09 0.03 0.42 -0.51 4.01 3.87 1d0qA1 GLY 65 HA3 -0.05 0.11 0.57 -0.51 4.01 4.13 1d0qA1 ALA 66 H -0.06 -0.04 -0.36 -0.55 8.40 7.38 1d0qA1 ALA 66 HA -0.16 0.11 0.46 -0.75 4.34 3.99 1d0qA1 ALA 66 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.29 1d0qA1 GLY 67 H -0.33 0.30 0.21 -0.55 8.43 8.07 1d0qA1 GLY 67 HA2 -1.99 -0.01 0.12 -0.51 4.01 1.61 1d0qA1 GLY 67 HA3 -0.48 0.13 0.54 -0.51 4.01 3.69 1d0qA1 GLY 68 H -0.55 0.45 0.34 -0.55 8.43 8.11 1d0qA1 GLY 68 HA2 -0.10 0.07 0.38 -0.51 4.01 3.84 1d0qA1 GLY 68 HA3 -0.07 0.11 0.93 -0.51 4.01 4.47 1d0qA1 ASN 69 H 0.11 0.07 0.20 -0.55 8.53 8.37 1d0qA1 ASN 69 HA 0.14 0.37 0.83 -0.75 4.76 5.35 1d0qA1 ASN 69 HB2 0.13 0.07 0.30 -0.04 2.88 3.34 1d0qA1 ASN 69 HB3 0.10 0.11 0.16 -0.04 2.79 3.13 1d0qA1 ASN 69 HD21 0.29 0.03 0.06 -0.04 7.03 7.37 1d0qA1 ASN 69 HD22 0.18 0.14 0.09 -0.04 7.74 8.11 1d0qA1 ALA 70 H 0.08 0.29 0.18 -0.55 8.40 8.41 1d0qA1 ALA 70 HA 0.11 0.08 0.31 -0.75 4.34 4.10 1d0qA1 ALA 70 HB3 -0.11 0.04 0.05 -0.04 1.41 1.35 1d0qA1 PHE 71 H 0.24 0.06 -0.24 -0.55 8.34 7.85 1d0qA1 PHE 71 HA 0.05 0.13 0.34 -0.75 4.62 4.38 1d0qA1 PHE 71 HB2 0.14 -0.04 0.09 -0.04 3.15 3.30 1d0qA1 PHE 71 HB3 0.20 0.05 -0.02 -0.04 3.06 3.25 1d0qA1 PHE 71 HD2 -0.07 -0.04 -0.04 -0.04 7.28 7.09 1d0qA1 PHE 71 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.10 1d0qA1 PHE 71 HZ -0.00 0.05 -0.03 -0.04 7.32 7.30 1d0qA1 THR 72 H 0.28 0.04 -0.16 -0.55 8.28 7.89 1d0qA1 THR 72 HA 0.15 0.06 0.29 -0.75 4.39 4.14 1d0qA1 THR 72 HB 0.21 0.03 0.03 -0.04 4.32 4.55 1d0qA1 THR 72 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1d0qA1 PHE 73 H 0.44 0.51 -0.26 -0.55 8.34 8.48 1d0qA1 PHE 73 HA 0.20 0.03 0.31 -0.75 4.62 4.40 1d0qA1 PHE 73 HB2 -0.03 -0.00 -0.11 -0.04 3.15 2.97 1d0qA1 PHE 73 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 1d0qA1 PHE 73 HD2 -0.66 -0.02 -0.23 -0.04 7.28 6.33 1d0qA1 PHE 73 HE2 -0.36 0.04 -0.16 -0.04 7.38 6.86 1d0qA1 PHE 73 HZ -0.31 0.07 -0.09 -0.04 7.32 6.95 1d0qA1 LEU 74 H 0.15 0.53 -0.17 -0.55 8.37 8.34 1d0qA1 LEU 74 HA -0.26 0.06 0.43 -0.75 4.35 3.82 1d0qA1 LEU 74 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 1d0qA1 LEU 74 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1d0qA1 LEU 74 HG 0.07 0.02 -0.00 -0.04 1.64 1.69 1d0qA1 LEU 74 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1d0qA1 LEU 74 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1d0qA1 MET 75 H 0.06 0.59 -0.08 -0.55 8.47 8.49 1d0qA1 MET 75 HA 0.01 -0.02 0.41 -0.75 4.52 4.16 1d0qA1 MET 75 HB2 0.09 0.06 0.14 -0.04 2.15 2.39 1d0qA1 MET 75 HB3 0.06 0.01 0.02 -0.04 2.03 2.07 1d0qA1 MET 75 HG2 0.08 0.08 -0.24 -0.04 2.63 2.51 1d0qA1 MET 75 HG3 0.13 0.03 0.02 -0.04 2.56 2.69 1d0qA1 MET 75 HE3 0.10 0.02 -0.00 -0.04 2.10 2.18 1d0qA1 ASP 76 H -0.02 0.54 -0.15 -0.55 8.40 8.23 1d0qA1 ASP 76 HA 0.00 0.05 0.55 -0.75 4.63 4.48 1d0qA1 ASP 76 HB2 -0.10 0.13 0.11 -0.04 2.71 2.81 1d0qA1 ASP 76 HB3 -0.13 -0.02 -0.02 -0.04 2.70 2.49 1d0qA1 ILE 77 H -0.24 0.47 -0.10 -0.55 8.25 7.83 1d0qA1 ILE 77 HA -0.12 0.06 0.39 -0.75 4.18 3.76 1d0qA1 ILE 77 HB -1.04 0.05 0.08 -0.04 1.89 0.95 1d0qA1 ILE 77 HG12 -0.89 -0.03 -0.06 -0.04 1.49 0.47 1d0qA1 ILE 77 HG13 -0.38 0.04 -0.01 -0.04 1.21 0.81 1d0qA1 ILE 77 HG23 -0.94 -0.02 -0.03 -0.04 0.93 -0.10 1d0qA1 ILE 77 HD13 -0.82 -0.01 -0.06 -0.04 0.88 -0.05 1d0qA1 GLU 78 H -0.14 0.45 -0.12 -0.55 8.60 8.24 1d0qA1 GLU 78 HA -0.04 0.19 0.75 -0.75 4.29 4.44 1d0qA1 GLU 78 HB2 -0.06 0.11 0.06 -0.04 2.09 2.17 1d0qA1 GLU 78 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.87 1d0qA1 GLU 78 HG2 0.03 0.09 -0.05 -0.04 2.34 2.37 1d0qA1 GLU 78 HG3 -0.03 -0.03 -0.16 -0.04 2.34 2.09 1d0qA1 GLY 79 H -0.02 0.28 -0.25 -0.55 8.43 7.89 1d0qA1 GLY 79 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1d0qA1 GLY 79 HA3 0.00 0.01 0.44 -0.51 4.01 3.96 1d0qA1 ILE 80 H -0.00 0.20 0.01 -0.55 8.25 7.91 1d0qA1 ILE 80 HA 0.01 0.16 0.76 -0.75 4.18 4.36 1d0qA1 ILE 80 HB 0.01 -0.09 -0.01 -0.04 1.89 1.75 1d0qA1 ILE 80 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1d0qA1 ILE 80 HG13 0.00 -0.07 -0.20 -0.04 1.21 0.90 1d0qA1 ILE 80 HG23 0.01 0.04 -0.23 -0.04 0.93 0.70 1d0qA1 ILE 80 HD13 -0.00 -0.04 -0.26 -0.04 0.88 0.54 1d0qA1 PRO 81 HA 0.06 0.16 0.45 -0.51 4.44 4.60 1d0qA1 PRO 81 HB2 0.06 -0.07 0.10 -0.04 2.28 2.33 1d0qA1 PRO 81 HB3 0.04 0.14 0.09 -0.04 2.02 2.24 1d0qA1 PRO 81 HG2 0.03 -0.28 0.03 -0.04 2.03 1.77 1d0qA1 PRO 81 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 1d0qA1 PRO 81 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1d0qA1 PRO 81 HD3 0.02 0.28 0.19 -0.04 3.65 4.10 1d0qA1 PHE 82 H 0.16 0.20 0.14 -0.55 8.34 8.29 1d0qA1 PHE 82 HA 0.02 0.09 0.33 -0.75 4.62 4.30 1d0qA1 PHE 82 HB2 -0.10 0.06 0.12 -0.04 3.15 3.19 1d0qA1 PHE 82 HB3 -0.17 -0.01 0.11 -0.04 3.06 2.95 1d0qA1 PHE 82 HD2 -0.42 -0.03 -0.15 -0.04 7.28 6.64 1d0qA1 PHE 82 HE2 -0.88 0.01 -0.09 -0.04 7.38 6.38 1d0qA1 PHE 82 HZ -0.67 0.03 -0.05 -0.04 7.32 6.58 1d0qA1 VAL 83 H 0.07 0.13 -0.17 -0.55 8.24 7.71 1d0qA1 VAL 83 HA -0.13 0.09 0.29 -0.75 4.13 3.63 1d0qA1 VAL 83 HB 0.17 0.05 0.06 -0.04 2.12 2.37 1d0qA1 VAL 83 HG13 0.08 0.06 -0.01 -0.04 0.97 1.05 1d0qA1 VAL 83 HG23 0.14 0.01 -0.05 -0.04 0.95 1.00 1d0qA1 GLU 84 H -0.00 0.18 -0.26 -0.55 8.60 7.98 1d0qA1 GLU 84 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1d0qA1 GLU 84 HB2 0.00 0.11 0.04 -0.04 2.09 2.20 1d0qA1 GLU 84 HB3 0.00 0.05 -0.07 -0.04 1.99 1.94 1d0qA1 GLU 84 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1d0qA1 GLU 84 HG3 0.02 0.09 0.01 -0.04 2.34 2.41 1d0qA1 ALA 85 H -0.06 0.46 -0.20 -0.55 8.40 8.05 1d0qA1 ALA 85 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1d0qA1 ALA 85 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1d0qA1 ALA 86 H -0.34 0.81 -0.08 -0.55 8.40 8.25 1d0qA1 ALA 86 HA 0.12 -0.01 0.42 -0.75 4.34 4.12 1d0qA1 ALA 86 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 1d0qA1 LYS 87 H -0.04 0.56 -0.12 -0.55 8.42 8.27 1d0qA1 LYS 87 HA 0.03 -0.01 0.44 -0.75 4.32 4.02 1d0qA1 LYS 87 HB2 0.03 -0.08 0.07 -0.04 1.87 1.85 1d0qA1 LYS 87 HB3 0.02 0.08 0.15 -0.04 1.79 2.00 1d0qA1 LYS 87 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.35 1d0qA1 LYS 87 HG3 0.00 0.18 -0.05 -0.04 1.46 1.56 1d0qA1 LYS 87 HD2 0.01 0.01 -0.48 -0.04 1.69 1.19 1d0qA1 LYS 87 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.51 1d0qA1 LYS 87 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1d0qA1 LYS 87 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 1d0qA1 ARG 88 H -0.03 0.52 -0.20 -0.55 8.46 8.20 1d0qA1 ARG 88 HA -0.01 0.05 0.50 -0.75 4.34 4.12 1d0qA1 ARG 88 HB2 -0.02 0.06 0.16 -0.04 1.90 2.05 1d0qA1 ARG 88 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 1d0qA1 ARG 88 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1d0qA1 ARG 88 HG3 0.00 -0.08 0.00 -0.04 1.67 1.56 1d0qA1 ARG 88 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.09 1d0qA1 ARG 88 HD3 -0.00 0.04 -0.13 -0.04 3.22 3.09 1d0qA1 LEU 89 H -0.09 0.63 -0.02 -0.55 8.37 8.35 1d0qA1 LEU 89 HA -0.08 0.00 0.46 -0.75 4.35 3.98 1d0qA1 LEU 89 HB2 -0.24 0.26 0.16 -0.04 1.64 1.79 1d0qA1 LEU 89 HB3 -0.24 0.00 -0.05 -0.04 1.64 1.31 1d0qA1 LEU 89 HG -0.29 0.00 -0.09 -0.04 1.64 1.22 1d0qA1 LEU 89 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 1d0qA1 LEU 89 HD23 -0.86 -0.02 -0.23 -0.04 0.89 -0.27 1d0qA1 ALA 90 H -0.01 0.68 -0.20 -0.55 8.40 8.32 1d0qA1 ALA 90 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 1d0qA1 ALA 90 HB3 0.05 0.07 0.08 -0.04 1.41 1.57 1d0qA1 ALA 91 H 0.00 0.47 -0.19 -0.55 8.40 8.14 1d0qA1 ALA 91 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1d0qA1 ALA 91 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 1d0qA1 LYS 92 H -0.01 0.36 -0.17 -0.55 8.42 8.04 1d0qA1 LYS 92 HA -0.01 0.02 0.45 -0.75 4.32 4.02 1d0qA1 LYS 92 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1d0qA1 LYS 92 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1d0qA1 LYS 92 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1d0qA1 LYS 92 HG3 -0.01 0.04 0.03 -0.04 1.46 1.47 1d0qA1 LYS 92 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1d0qA1 LYS 92 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.53 1d0qA1 LYS 92 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1d0qA1 LYS 92 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1d0qA1 ALA 93 H -0.01 0.48 -0.10 -0.55 8.40 8.23 1d0qA1 ALA 93 HA -0.00 0.35 0.62 -0.75 4.34 4.56 1d0qA1 ALA 93 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1d0qA1 GLY 94 H 0.01 0.33 -0.42 -0.55 8.43 7.80 1d0qA1 GLY 94 HA2 0.01 -0.02 0.27 -0.51 4.01 3.75 1d0qA1 GLY 94 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1d0qA1 VAL 95 H 0.03 0.55 -0.08 -0.55 8.24 8.19 1d0qA1 VAL 95 HA 0.05 0.09 0.79 -0.75 4.13 4.31 1d0qA1 VAL 95 HB 0.06 -0.01 0.03 -0.04 2.12 2.16 1d0qA1 VAL 95 HG13 0.11 -0.03 -0.24 -0.04 0.97 0.77 1d0qA1 VAL 95 HG23 0.05 0.04 -0.32 -0.04 0.95 0.67 1d0qA1 ASP 96 H 0.05 0.19 0.12 -0.55 8.40 8.21 1d0qA1 ASP 96 HA 0.04 0.09 0.52 -0.75 4.63 4.53 1d0qA1 ASP 96 HB2 0.02 0.12 0.08 -0.04 2.71 2.88 1d0qA1 ASP 96 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 1d0qA1 LEU 97 H 0.07 0.20 0.16 -0.55 8.37 8.26 1d0qA1 LEU 97 HA 0.29 0.29 0.94 -0.75 4.35 5.12 1d0qA1 LEU 97 HB2 0.12 0.02 -0.01 -0.04 1.64 1.73 1d0qA1 LEU 97 HB3 0.24 -0.04 0.09 -0.04 1.64 1.90 1d0qA1 LEU 97 HG 0.12 0.13 -0.20 -0.04 1.64 1.66 1d0qA1 LEU 97 HD13 0.10 0.01 -0.15 -0.04 0.93 0.85 1d0qA1 LEU 97 HD23 0.21 0.03 -0.21 -0.04 0.89 0.88 1d0qA1 SER 98 H -0.00 0.13 -0.06 -0.55 8.46 7.99 1d0qA1 SER 98 HA 0.02 0.07 0.33 -0.75 4.49 4.15 1d0qA1 SER 98 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1d0qA1 SER 98 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1d0qA1 VAL 99 H -0.20 0.08 -0.35 -0.55 8.24 7.22 1d0qA1 VAL 99 HA -0.13 0.12 0.31 -0.75 4.13 3.68 1d0qA1 VAL 99 HB -0.27 0.04 0.07 -0.04 2.12 1.92 1d0qA1 VAL 99 HG13 -0.14 -0.01 -0.01 -0.04 0.97 0.77 1d0qA1 VAL 99 HG23 -0.86 0.01 -0.11 -0.04 0.95 -0.05 1d0qA1 TYR 100 H -0.14 0.33 -0.42 -0.55 8.29 7.52 1d0qA1 TYR 100 HA 0.00 0.12 0.56 -0.75 4.56 4.49 1d0qA1 TYR 100 HB2 0.03 -0.01 0.04 -0.04 3.06 3.09 1d0qA1 TYR 100 HB3 0.00 0.23 0.18 -0.04 2.98 3.35 1d0qA1 TYR 100 HD2 0.03 0.03 0.05 -0.04 7.15 7.21 1d0qA1 TYR 100 HE2 0.03 0.04 0.00 -0.04 6.85 6.89 1d0qA1 GLU 101 H 0.03 0.30 -0.26 -0.55 8.60 8.13 1d0qA1 GLU 101 HA 0.03 -0.02 0.31 -0.75 4.29 3.86 1d0qA1 GLU 101 HB2 0.03 0.16 -0.11 -0.04 2.09 2.14 1d0qA1 GLU 101 HB3 0.02 -0.03 0.18 -0.04 1.99 2.13 1d0qA1 GLU 101 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1d0qA1 GLU 101 HG3 -0.00 0.07 -0.22 -0.04 2.34 2.15 1d0qA1 LEU 102 H 0.09 0.02 -0.14 -0.55 8.37 7.79 1d0qA1 LEU 102 HA 0.05 0.24 0.52 -0.75 4.35 4.41 1d0qA1 LEU 102 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 1d0qA1 LEU 102 HB3 0.18 -0.04 0.11 -0.04 1.64 1.84 1d0qA1 LEU 102 HG 0.16 0.00 -0.17 -0.04 1.64 1.59 1d0qA1 LEU 102 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 1d0qA1 LEU 102 HD23 0.10 0.04 -0.21 -0.04 0.89 0.78 1d0qA1 ASP 103 H 0.10 0.01 -0.01 -0.55 8.40 7.96 1d0qA1 ASP 103 HA 0.07 -0.01 0.13 -0.75 4.63 4.06 1d0qA1 ASP 103 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 1d0qA1 ASP 103 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70