============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 2 1.040 22.389 34.183 1.359 -99.200 -91.000 TRP6 2 1.020 21.123 35.585 2.784 -99.200 -91.000 PHE 5 1.000 16.325 38.835 1.765 -99.200 -91.000 HIS 9 0.900 14.299 43.224 -0.521 -99.200 -91.000 PHE 27 1.000 17.213 48.064 -5.630 -99.200 -91.000 PHE 35 1.000 17.240 49.681 0.179 -99.200 -91.000 PHE 37 1.000 21.971 49.597 10.494 -99.200 -91.000 PHE 62 1.000 15.804 42.123 12.114 -99.200 -91.000 TYR 63 0.840 16.019 52.950 10.660 -99.200 -91.000 HIS 75 0.900 13.593 63.280 -6.140 -99.200 -91.000 TYR 76 0.840 12.893 55.783 -5.977 -99.200 -91.000 HIS 96 0.900 11.044 35.474 -3.560 -99.200 -91.000 PHE 97 1.000 10.951 43.294 3.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oj1A1 ASP 2 HA 0.05 0.03 0.20 -0.75 4.63 4.15 1oj1A1 ASP 2 HB2 0.08 -0.11 0.10 -0.04 2.71 2.74 1oj1A1 ASP 2 HB3 0.04 0.08 0.08 -0.04 2.70 2.86 1oj1A1 TRP 3 H 0.26 0.12 0.10 -0.55 7.97 7.91 1oj1A1 TRP 3 HA 0.01 0.35 0.46 -0.75 4.62 4.68 1oj1A1 TRP 3 HB2 -0.03 0.07 0.10 -0.04 3.23 3.33 1oj1A1 TRP 3 HB3 -0.00 -0.09 0.12 -0.04 3.23 3.22 1oj1A1 TRP 3 HD1 0.00 -0.02 -0.04 -0.04 7.22 7.13 1oj1A1 TRP 3 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 1oj1A1 TRP 3 HE3 -0.10 0.35 0.12 -0.04 7.59 7.93 1oj1A1 TRP 3 HZ2 0.04 -0.07 -0.02 -0.04 7.44 7.34 1oj1A1 TRP 3 HZ3 -0.15 0.01 -0.08 -0.04 7.13 6.86 1oj1A1 TRP 3 HH2 0.08 -0.00 0.01 -0.04 7.19 7.23 1oj1A1 ASP 4 H 0.08 0.07 -0.13 -0.55 8.40 7.88 1oj1A1 ASP 4 HA -0.29 0.08 0.42 -0.75 4.63 4.09 1oj1A1 ASP 4 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 1oj1A1 ASP 4 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.67 1oj1A1 THR 5 H -0.01 0.13 -0.20 -0.55 8.28 7.66 1oj1A1 THR 5 HA -0.09 0.03 0.48 -0.75 4.39 4.06 1oj1A1 THR 5 HB 0.01 0.25 0.05 -0.04 4.32 4.58 1oj1A1 THR 5 HG23 -0.08 -0.00 -0.02 -0.04 1.22 1.08 1oj1A1 PHE 6 H 0.15 0.56 -0.22 -0.55 8.34 8.28 1oj1A1 PHE 6 HA 0.11 0.04 0.28 -0.75 4.62 4.29 1oj1A1 PHE 6 HB2 0.10 0.11 -0.12 -0.04 3.15 3.20 1oj1A1 PHE 6 HB3 0.10 0.11 0.06 -0.04 3.06 3.28 1oj1A1 PHE 6 HD2 0.07 0.01 -0.43 -0.04 7.28 6.89 1oj1A1 PHE 6 HE2 0.14 -0.03 -0.35 -0.04 7.38 7.10 1oj1A1 PHE 6 HZ 0.13 0.00 -0.17 -0.04 7.32 7.24 1oj1A1 GLN 7 H -0.20 0.42 -0.25 -0.55 8.47 7.89 1oj1A1 GLN 7 HA -0.20 0.01 0.39 -0.75 4.36 3.81 1oj1A1 GLN 7 HB2 -0.40 0.10 0.16 -0.04 2.15 1.96 1oj1A1 GLN 7 HB3 -0.29 -0.05 -0.00 -0.04 2.02 1.63 1oj1A1 GLN 7 HG2 -0.73 -0.07 0.03 -0.04 2.40 1.58 1oj1A1 GLN 7 HG3 -1.52 0.21 0.09 -0.04 2.39 1.13 1oj1A1 GLN 7 HE21 -0.82 -0.08 -0.07 -0.04 6.97 5.96 1oj1A1 GLN 7 HE22 -1.60 0.19 -0.25 -0.04 7.69 5.98 1oj1A1 LYS 8 H -0.17 0.40 -0.12 -0.55 8.42 7.97 1oj1A1 LYS 8 HA -0.08 -0.00 0.42 -0.75 4.32 3.90 1oj1A1 LYS 8 HB2 -0.15 0.09 0.18 -0.04 1.87 1.95 1oj1A1 LYS 8 HB3 -0.13 -0.05 0.00 -0.04 1.79 1.57 1oj1A1 LYS 8 HG2 -0.08 -0.05 0.06 -0.04 1.46 1.35 1oj1A1 LYS 8 HG3 -0.12 0.08 0.10 -0.04 1.46 1.48 1oj1A1 LYS 8 HD2 -0.10 -0.00 -0.04 -0.04 1.69 1.50 1oj1A1 LYS 8 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.52 1oj1A1 LYS 8 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1oj1A1 LYS 8 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1oj1A1 LYS 9 H -0.24 0.42 -0.29 -0.55 8.42 7.76 1oj1A1 LYS 9 HA 0.10 0.23 1.08 -0.75 4.32 4.98 1oj1A1 LYS 9 HB2 -0.31 -0.03 0.09 -0.04 1.87 1.58 1oj1A1 LYS 9 HB3 -0.62 -0.09 -0.08 -0.04 1.79 0.96 1oj1A1 LYS 9 HG2 -0.28 0.36 0.07 -0.04 1.46 1.57 1oj1A1 LYS 9 HG3 -0.72 -0.01 -0.12 -0.04 1.46 0.57 1oj1A1 LYS 9 HD2 -0.26 -0.01 -0.02 -0.04 1.69 1.35 1oj1A1 LYS 9 HD3 -0.38 -0.03 -0.03 -0.04 1.68 1.20 1oj1A1 LYS 9 HE2 -0.07 -0.02 -0.11 -0.04 2.99 2.75 1oj1A1 LYS 9 HE3 0.07 -0.03 -0.07 -0.04 2.99 2.92 1oj1A1 HIS 10 H -0.27 0.24 -0.12 -0.55 8.41 7.71 1oj1A1 HIS 10 HA -0.37 0.24 1.00 -0.75 4.63 4.75 1oj1A1 HIS 10 HB2 -1.15 0.16 0.02 -0.04 3.26 2.25 1oj1A1 HIS 10 HB3 -0.45 -0.10 0.10 -0.04 3.20 2.71 1oj1A1 HIS 10 HD2 -0.39 -0.00 -0.08 -0.04 6.97 6.45 1oj1A1 HIS 10 HE1 -0.31 -0.09 0.05 -0.04 7.75 7.35 1oj1A1 LEU 11 H -0.06 0.45 0.19 -0.55 8.37 8.40 1oj1A1 LEU 11 HA 0.08 0.24 1.10 -0.75 4.35 5.02 1oj1A1 LEU 11 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 1oj1A1 LEU 11 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1oj1A1 LEU 11 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 1oj1A1 LEU 11 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 1oj1A1 LEU 11 HD23 0.17 0.03 -0.14 -0.04 0.89 0.92 1oj1A1 THR 12 H 0.09 0.56 0.42 -0.55 8.28 8.81 1oj1A1 THR 12 HA 0.03 0.15 0.87 -0.75 4.39 4.68 1oj1A1 THR 12 HB 0.03 0.08 -0.27 -0.04 4.32 4.11 1oj1A1 THR 12 HG23 0.24 0.03 -0.31 -0.04 1.22 1.14 1oj1A1 ASP 13 H 0.01 0.13 0.16 -0.55 8.40 8.15 1oj1A1 ASP 13 HA -0.08 0.19 0.78 -0.75 4.63 4.76 1oj1A1 ASP 13 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 1oj1A1 ASP 13 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 1oj1A1 THR 14 H 0.11 0.11 -0.04 -0.55 8.28 7.91 1oj1A1 THR 14 HA 0.27 0.23 0.88 -0.75 4.39 5.01 1oj1A1 THR 14 HB 0.04 0.06 -0.14 -0.04 4.32 4.24 1oj1A1 THR 14 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.86 1oj1A1 LYS 15 H -0.10 0.16 0.09 -0.55 8.42 8.01 1oj1A1 LYS 15 HA -0.00 0.18 0.52 -0.75 4.32 4.26 1oj1A1 LYS 15 HB2 -0.28 -0.01 0.04 -0.04 1.87 1.58 1oj1A1 LYS 15 HB3 -0.33 0.03 0.02 -0.04 1.79 1.47 1oj1A1 LYS 15 HG2 -1.09 0.05 -0.04 -0.04 1.46 0.34 1oj1A1 LYS 15 HG3 -1.03 -0.03 -0.02 -0.04 1.46 0.35 1oj1A1 LYS 15 HD2 -0.50 -0.00 -0.00 -0.04 1.69 1.14 1oj1A1 LYS 15 HD3 -0.89 0.01 -0.02 -0.04 1.68 0.73 1oj1A1 LYS 15 HE2 -0.93 0.00 -0.01 -0.04 2.99 2.01 1oj1A1 LYS 15 HE3 -0.85 0.01 -0.02 -0.04 2.99 2.10 1oj1A1 LYS 16 H -0.05 0.02 -0.18 -0.55 8.42 7.65 1oj1A1 LYS 16 HA -0.04 0.21 0.76 -0.75 4.32 4.50 1oj1A1 LYS 16 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.88 1oj1A1 LYS 16 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 1oj1A1 LYS 16 HG2 -0.04 0.08 -0.08 -0.04 1.46 1.38 1oj1A1 LYS 16 HG3 -0.07 -0.09 -0.08 -0.04 1.46 1.17 1oj1A1 LYS 16 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1oj1A1 LYS 16 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 1oj1A1 LYS 16 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1oj1A1 LYS 16 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1oj1A1 VAL 17 H -0.11 0.31 -0.19 -0.55 8.24 7.70 1oj1A1 VAL 17 HA -0.19 0.05 0.38 -0.75 4.13 3.61 1oj1A1 VAL 17 HB -0.35 -0.01 -0.08 -0.04 2.12 1.63 1oj1A1 VAL 17 HG13 -0.72 -0.00 -0.23 -0.04 0.97 -0.02 1oj1A1 VAL 17 HG23 -0.47 0.04 -0.13 -0.04 0.95 0.35 1oj1A1 LYS 18 H -0.16 0.19 0.06 -0.55 8.42 7.95 1oj1A1 LYS 18 HA -0.08 0.16 0.62 -0.75 4.32 4.27 1oj1A1 LYS 18 HB2 -0.08 -0.02 0.24 -0.04 1.87 1.96 1oj1A1 LYS 18 HB3 -0.05 -0.02 0.11 -0.04 1.79 1.78 1oj1A1 LYS 18 HG2 -0.07 0.04 0.05 -0.04 1.46 1.44 1oj1A1 LYS 18 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1oj1A1 LYS 18 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1oj1A1 LYS 18 HD3 -0.05 0.04 -0.11 -0.04 1.68 1.52 1oj1A1 LYS 18 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1oj1A1 LYS 18 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1oj1A1 CYS 19 H -0.12 0.40 -0.13 -0.55 8.50 8.11 1oj1A1 CYS 19 HA -0.25 0.07 0.26 -0.75 4.58 3.90 1oj1A1 CYS 19 HB2 -0.06 -0.03 -0.02 -0.04 2.97 2.82 1oj1A1 CYS 19 HB3 -0.24 0.06 -0.17 -0.04 2.97 2.58 1oj1A1 ASP 20 H -0.02 0.13 -0.09 -0.55 8.40 7.87 1oj1A1 ASP 20 HA 0.10 0.17 0.36 -0.75 4.63 4.50 1oj1A1 ASP 20 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 1oj1A1 ASP 20 HB3 0.09 0.08 0.02 -0.04 2.70 2.84 1oj1A1 VAL 21 H -0.05 0.06 -0.58 -0.55 8.24 7.11 1oj1A1 VAL 21 HA -0.00 0.12 0.55 -0.75 4.13 4.04 1oj1A1 VAL 21 HB -0.05 0.08 0.13 -0.04 2.12 2.24 1oj1A1 VAL 21 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 1oj1A1 VAL 21 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.85 1oj1A1 GLU 22 H -0.12 0.54 0.11 -0.55 8.60 8.59 1oj1A1 GLU 22 HA 0.01 0.04 0.46 -0.75 4.29 4.04 1oj1A1 GLU 22 HB2 -0.25 -0.02 0.09 -0.04 2.09 1.88 1oj1A1 GLU 22 HB3 -0.16 0.05 -0.05 -0.04 1.99 1.79 1oj1A1 GLU 22 HG2 -0.14 0.01 0.04 -0.04 2.34 2.21 1oj1A1 GLU 22 HG3 -0.24 -0.02 -0.04 -0.04 2.34 1.99 1oj1A1 MET 23 H -0.30 0.63 0.03 -0.55 8.47 8.28 1oj1A1 MET 23 HA -0.31 0.03 0.31 -0.75 4.52 3.80 1oj1A1 MET 23 HB2 -0.56 0.09 -0.09 -0.04 2.15 1.55 1oj1A1 MET 23 HB3 -0.44 -0.01 -0.07 -0.04 2.03 1.46 1oj1A1 MET 23 HG2 -0.69 -0.04 0.00 -0.04 2.63 1.87 1oj1A1 MET 23 HG3 -1.77 -0.01 -0.18 -0.04 2.56 0.56 1oj1A1 MET 23 HE3 -0.21 0.04 -0.23 -0.04 2.10 1.67 1oj1A1 LYS 24 H 0.01 0.26 -0.55 -0.55 8.42 7.58 1oj1A1 LYS 24 HA 0.09 0.05 0.46 -0.75 4.32 4.16 1oj1A1 LYS 24 HB2 0.06 -0.07 0.09 -0.04 1.87 1.91 1oj1A1 LYS 24 HB3 0.06 0.12 0.09 -0.04 1.79 2.02 1oj1A1 LYS 24 HG2 0.03 0.39 0.03 -0.04 1.46 1.86 1oj1A1 LYS 24 HG3 0.04 -0.09 -0.34 -0.04 1.46 1.02 1oj1A1 LYS 24 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 1oj1A1 LYS 24 HD3 0.03 0.04 0.08 -0.04 1.68 1.79 1oj1A1 LYS 24 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.88 1oj1A1 LYS 24 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 1oj1A1 LYS 25 H 0.14 0.52 -0.24 -0.55 8.42 8.29 1oj1A1 LYS 25 HA 0.05 0.05 0.50 -0.75 4.32 4.16 1oj1A1 LYS 25 HB2 0.25 0.16 0.17 -0.04 1.87 2.41 1oj1A1 LYS 25 HB3 0.02 -0.17 0.09 -0.04 1.79 1.69 1oj1A1 LYS 25 HG2 0.04 -0.06 0.08 -0.04 1.46 1.48 1oj1A1 LYS 25 HG3 0.08 0.13 0.13 -0.04 1.46 1.76 1oj1A1 LYS 25 HD2 0.20 0.08 0.11 -0.04 1.69 2.05 1oj1A1 LYS 25 HD3 0.07 -0.06 0.05 -0.04 1.68 1.70 1oj1A1 LYS 25 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1oj1A1 LYS 25 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1oj1A1 ALA 26 H -0.00 0.14 0.19 -0.55 8.40 8.18 1oj1A1 ALA 26 HA 0.00 0.11 0.35 -0.75 4.34 4.05 1oj1A1 ALA 26 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1oj1A1 LEU 27 H -0.15 0.00 -0.39 -0.55 8.37 7.29 1oj1A1 LEU 27 HA -0.23 0.06 0.36 -0.75 4.35 3.78 1oj1A1 LEU 27 HB2 -0.41 -0.08 0.03 -0.04 1.64 1.13 1oj1A1 LEU 27 HB3 -1.14 0.09 -0.14 -0.04 1.64 0.40 1oj1A1 LEU 27 HG -0.22 -0.06 0.00 -0.04 1.64 1.32 1oj1A1 LEU 27 HD13 -0.31 0.00 -0.08 -0.04 0.93 0.51 1oj1A1 LEU 27 HD23 -0.29 0.01 0.04 -0.04 0.89 0.61 1oj1A1 PHE 28 H -0.08 0.32 -0.26 -0.55 8.34 7.77 1oj1A1 PHE 28 HA -0.06 0.18 0.83 -0.75 4.62 4.81 1oj1A1 PHE 28 HB2 -0.06 0.20 0.10 -0.04 3.15 3.35 1oj1A1 PHE 28 HB3 -0.08 -0.08 0.02 -0.04 3.06 2.88 1oj1A1 PHE 28 HD2 -0.13 0.10 -0.04 -0.04 7.28 7.17 1oj1A1 PHE 28 HE2 -0.25 0.08 -0.03 -0.04 7.38 7.14 1oj1A1 PHE 28 HZ -0.07 0.11 0.01 -0.04 7.32 7.33 1oj1A1 ASP 29 H 0.10 0.55 0.01 -0.55 8.40 8.51 1oj1A1 ASP 29 HA 0.07 0.01 0.20 -0.75 4.63 4.16 1oj1A1 ASP 29 HB2 0.02 0.11 -0.15 -0.04 2.71 2.65 1oj1A1 ASP 29 HB3 0.05 0.07 -0.06 -0.04 2.70 2.71 1oj1A1 CYS 30 H 0.15 0.54 -0.16 -0.55 8.50 8.48 1oj1A1 CYS 30 HA 0.29 -0.05 0.18 -0.75 4.58 4.24 1oj1A1 CYS 30 HB2 0.09 0.10 0.00 -0.04 2.97 3.13 1oj1A1 CYS 30 HB3 0.14 0.08 0.21 -0.04 2.97 3.36 1oj1A1 LYS 31 H 0.16 0.17 -0.23 -0.55 8.42 7.96 1oj1A1 LYS 31 HA 0.08 0.06 0.45 -0.75 4.32 4.16 1oj1A1 LYS 31 HB2 0.07 -0.14 0.13 -0.04 1.87 1.89 1oj1A1 LYS 31 HB3 0.09 0.20 0.11 -0.04 1.79 2.15 1oj1A1 LYS 31 HG2 0.11 -0.12 -0.09 -0.04 1.46 1.31 1oj1A1 LYS 31 HG3 0.07 0.04 -0.23 -0.04 1.46 1.30 1oj1A1 LYS 31 HD2 0.13 0.18 0.13 -0.04 1.69 2.10 1oj1A1 LYS 31 HD3 0.21 -0.08 0.01 -0.04 1.68 1.78 1oj1A1 LYS 31 HE2 0.06 -0.07 0.07 -0.04 2.99 3.00 1oj1A1 LYS 31 HE3 0.06 -0.01 0.07 -0.04 2.99 3.07 1oj1A1 LYS 32 H 0.06 0.09 0.16 -0.55 8.42 8.17 1oj1A1 LYS 32 HA 0.03 0.06 0.37 -0.75 4.32 4.04 1oj1A1 LYS 32 HB2 0.03 -0.02 0.19 -0.04 1.87 2.03 1oj1A1 LYS 32 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 1oj1A1 LYS 32 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 1oj1A1 LYS 32 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1oj1A1 LYS 32 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1oj1A1 LYS 32 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1oj1A1 LYS 32 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1oj1A1 LYS 32 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1oj1A1 THR 33 H 0.05 0.17 -0.03 -0.55 8.28 7.92 1oj1A1 THR 33 HA 0.07 0.43 0.93 -0.75 4.39 5.06 1oj1A1 THR 33 HB 0.01 -0.04 -0.04 -0.04 4.32 4.20 1oj1A1 THR 33 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 1oj1A1 ASN 34 H -0.09 0.44 0.21 -0.55 8.53 8.54 1oj1A1 ASN 34 HA -0.18 0.12 0.65 -0.75 4.76 4.60 1oj1A1 ASN 34 HB2 -0.22 0.04 -0.13 -0.04 2.88 2.53 1oj1A1 ASN 34 HB3 -0.53 -0.11 0.05 -0.04 2.79 2.16 1oj1A1 ASN 34 HD21 -1.15 0.66 -0.01 -0.04 7.03 6.50 1oj1A1 ASN 34 HD22 -2.16 -0.22 -0.28 -0.04 7.74 5.04 1oj1A1 THR 35 H -0.39 0.18 0.10 -0.55 8.28 7.63 1oj1A1 THR 35 HA -0.19 0.12 1.01 -0.75 4.39 4.57 1oj1A1 THR 35 HB -0.86 -0.02 0.05 -0.04 4.32 3.45 1oj1A1 THR 35 HG23 -0.06 0.03 -0.21 -0.04 1.22 0.94 1oj1A1 PHE 36 H 0.11 0.78 0.32 -0.55 8.34 8.99 1oj1A1 PHE 36 HA -0.08 0.21 0.77 -0.75 4.62 4.77 1oj1A1 PHE 36 HB2 -0.03 0.02 0.02 -0.04 3.15 3.12 1oj1A1 PHE 36 HB3 -0.01 -0.06 -0.20 -0.04 3.06 2.75 1oj1A1 PHE 36 HD2 -0.11 0.13 -0.23 -0.04 7.28 7.02 1oj1A1 PHE 36 HE2 -0.22 -0.03 -0.11 -0.04 7.38 6.98 1oj1A1 PHE 36 HZ -0.65 -0.08 -0.13 -0.04 7.32 6.42 1oj1A1 ILE 37 H 0.17 0.58 0.23 -0.55 8.25 8.69 1oj1A1 ILE 37 HA 0.20 0.17 0.91 -0.75 4.18 4.71 1oj1A1 ILE 37 HB 0.11 0.02 0.16 -0.04 1.89 2.15 1oj1A1 ILE 37 HG12 0.24 -0.00 -0.19 -0.04 1.49 1.50 1oj1A1 ILE 37 HG13 0.15 0.12 -0.24 -0.04 1.21 1.20 1oj1A1 ILE 37 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.61 1oj1A1 ILE 37 HD13 0.26 -0.03 -0.12 -0.04 0.88 0.95 1oj1A1 PHE 38 H 0.41 0.54 0.22 -0.55 8.34 8.96 1oj1A1 PHE 38 HA 0.14 0.18 0.68 -0.75 4.62 4.86 1oj1A1 PHE 38 HB2 0.26 0.02 0.00 -0.04 3.15 3.40 1oj1A1 PHE 38 HB3 0.28 -0.06 0.29 -0.04 3.06 3.53 1oj1A1 PHE 38 HD2 0.10 -0.00 -0.24 -0.04 7.28 7.10 1oj1A1 PHE 38 HE2 0.02 0.03 -0.20 -0.04 7.38 7.19 1oj1A1 PHE 38 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1oj1A1 ALA 39 H -0.05 0.50 0.31 -0.55 8.40 8.61 1oj1A1 ALA 39 HA -0.10 0.00 0.41 -0.75 4.34 3.90 1oj1A1 ALA 39 HB3 0.23 0.03 -0.07 -0.04 1.41 1.56 1oj1A1 ARG 40 H 0.03 0.07 0.16 -0.55 8.46 8.17 1oj1A1 ARG 40 HA 0.00 0.22 0.67 -0.75 4.34 4.48 1oj1A1 ARG 40 HB2 0.05 -0.14 0.05 -0.04 1.90 1.82 1oj1A1 ARG 40 HB3 0.02 0.07 0.15 -0.04 1.80 2.00 1oj1A1 ARG 40 HG2 -0.00 -0.04 0.12 -0.04 1.67 1.71 1oj1A1 ARG 40 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1oj1A1 ARG 40 HD2 -0.12 -0.07 -0.27 -0.04 3.22 2.72 1oj1A1 ARG 40 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.09 1oj1A1 PRO 41 HA 0.32 0.09 0.41 -0.51 4.44 4.74 1oj1A1 PRO 41 HB2 0.22 0.03 0.10 -0.04 2.28 2.58 1oj1A1 PRO 41 HB3 0.33 0.05 0.08 -0.04 2.02 2.43 1oj1A1 PRO 41 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1oj1A1 PRO 41 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1oj1A1 PRO 41 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 1oj1A1 PRO 41 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1oj1A1 PRO 42 HA 0.10 0.08 0.39 -0.51 4.44 4.50 1oj1A1 PRO 42 HB2 0.07 -0.02 0.04 -0.04 2.28 2.32 1oj1A1 PRO 42 HB3 0.06 0.07 0.04 -0.04 2.02 2.14 1oj1A1 PRO 42 HG2 0.06 0.06 0.04 -0.04 2.03 2.16 1oj1A1 PRO 42 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1oj1A1 PRO 42 HD2 0.09 -0.01 -0.14 -0.04 3.68 3.58 1oj1A1 PRO 42 HD3 0.12 0.15 0.13 -0.04 3.65 4.01 1oj1A1 ARG 43 H 0.11 0.13 -0.19 -0.55 8.46 7.97 1oj1A1 ARG 43 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1oj1A1 ARG 43 HB2 0.12 -0.05 0.11 -0.04 1.90 2.04 1oj1A1 ARG 43 HB3 0.18 0.06 0.09 -0.04 1.80 2.09 1oj1A1 ARG 43 HG2 0.46 0.05 -0.15 -0.04 1.67 1.99 1oj1A1 ARG 43 HG3 0.19 -0.01 0.02 -0.04 1.67 1.84 1oj1A1 ARG 43 HD2 0.08 -0.00 0.01 -0.04 3.22 3.27 1oj1A1 ARG 43 HD3 0.11 -0.05 0.04 -0.04 3.22 3.28 1oj1A1 VAL 44 H 0.17 0.34 -0.23 -0.55 8.24 7.97 1oj1A1 VAL 44 HA 0.06 0.04 0.35 -0.75 4.13 3.83 1oj1A1 VAL 44 HB 0.39 0.07 0.06 -0.04 2.12 2.60 1oj1A1 VAL 44 HG13 0.26 -0.01 -0.16 -0.04 0.97 1.03 1oj1A1 VAL 44 HG23 0.12 0.04 -0.13 -0.04 0.95 0.95 1oj1A1 GLN 45 H 0.13 0.72 0.01 -0.55 8.47 8.78 1oj1A1 GLN 45 HA -0.42 -0.00 0.39 -0.75 4.36 3.58 1oj1A1 GLN 45 HB2 -0.25 0.00 0.10 -0.04 2.15 1.97 1oj1A1 GLN 45 HB3 -0.09 0.05 0.13 -0.04 2.02 2.07 1oj1A1 GLN 45 HG2 -0.31 0.03 -0.11 -0.04 2.40 1.97 1oj1A1 GLN 45 HG3 -0.80 -0.01 0.13 -0.04 2.39 1.66 1oj1A1 GLN 45 HE21 -0.10 -0.05 -0.02 -0.04 6.97 6.76 1oj1A1 GLN 45 HE22 -0.16 0.03 -0.04 -0.04 7.69 7.48 1oj1A1 ALA 46 H -0.01 0.51 -0.24 -0.55 8.40 8.10 1oj1A1 ALA 46 HA -0.06 -0.02 0.33 -0.75 4.34 3.84 1oj1A1 ALA 46 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1oj1A1 LEU 47 H -0.02 0.48 -0.47 -0.55 8.37 7.80 1oj1A1 LEU 47 HA 0.00 -0.00 0.40 -0.75 4.35 4.00 1oj1A1 LEU 47 HB2 -0.04 0.24 0.07 -0.04 1.64 1.87 1oj1A1 LEU 47 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 1oj1A1 LEU 47 HG 0.09 -0.12 0.03 -0.04 1.64 1.61 1oj1A1 LEU 47 HD13 0.14 -0.03 0.06 -0.04 0.93 1.06 1oj1A1 LEU 47 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1oj1A1 CYS 48 H -0.12 0.58 -0.30 -0.55 8.50 8.11 1oj1A1 CYS 48 HA -0.09 0.13 0.53 -0.75 4.58 4.40 1oj1A1 CYS 48 HB2 -0.22 0.34 -0.22 -0.04 2.97 2.83 1oj1A1 CYS 48 HB3 -0.16 -0.29 -0.26 -0.04 2.97 2.22 1oj1A1 LYS 49 H -0.07 0.42 -0.37 -0.55 8.42 7.85 1oj1A1 LYS 49 HA -0.07 -0.04 0.46 -0.75 4.32 3.91 1oj1A1 LYS 49 HB2 -0.05 0.29 0.17 -0.04 1.87 2.25 1oj1A1 LYS 49 HB3 -0.04 -0.03 -0.04 -0.04 1.79 1.64 1oj1A1 LYS 49 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.35 1oj1A1 LYS 49 HG3 -0.07 0.03 0.03 -0.04 1.46 1.41 1oj1A1 LYS 49 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1oj1A1 LYS 49 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1oj1A1 LYS 49 HE2 -0.03 0.19 0.10 -0.04 2.99 3.21 1oj1A1 LYS 49 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 1oj1A1 ASN 50 H -0.05 0.08 0.17 -0.55 8.53 8.19 1oj1A1 ASN 50 HA -0.04 -0.04 0.28 -0.75 4.76 4.21 1oj1A1 ASN 50 HB2 -0.03 0.24 0.01 -0.04 2.88 3.06 1oj1A1 ASN 50 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.87 1oj1A1 ASN 50 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1oj1A1 ASN 50 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.69 1oj1A1 ILE 51 H -0.05 0.28 -0.21 -0.55 8.25 7.72 1oj1A1 ILE 51 HA -0.03 0.15 0.79 -0.75 4.18 4.34 1oj1A1 ILE 51 HB -0.06 -0.03 -0.05 -0.04 1.89 1.71 1oj1A1 ILE 51 HG12 -0.05 0.10 -0.61 -0.04 1.49 0.90 1oj1A1 ILE 51 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 1oj1A1 ILE 51 HG23 -0.04 0.04 -0.25 -0.04 0.93 0.63 1oj1A1 ILE 51 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.70 1oj1A1 LYS 52 H -0.03 0.16 0.07 -0.55 8.42 8.07 1oj1A1 LYS 52 HA -0.03 -0.03 0.35 -0.75 4.32 3.86 1oj1A1 LYS 52 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 1oj1A1 LYS 52 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1oj1A1 LYS 52 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 1oj1A1 LYS 52 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.41 1oj1A1 LYS 52 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1oj1A1 LYS 52 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1oj1A1 LYS 52 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1oj1A1 LYS 52 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.95 1oj1A1 ASN 53 H -0.02 0.05 0.17 -0.55 8.53 8.18 1oj1A1 ASN 53 HA -0.03 -0.01 0.37 -0.75 4.76 4.34 1oj1A1 ASN 53 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 1oj1A1 ASN 53 HB3 -0.01 0.06 0.05 -0.04 2.79 2.84 1oj1A1 ASN 53 HD21 -0.02 0.01 0.08 -0.04 7.03 7.06 1oj1A1 ASN 53 HD22 -0.02 0.05 0.07 -0.04 7.74 7.80 1oj1A1 ASN 54 H -0.01 0.41 0.45 -0.55 8.53 8.83 1oj1A1 ASN 54 HA 0.01 0.04 0.38 -0.75 4.76 4.44 1oj1A1 ASN 54 HB2 0.00 -0.12 -0.24 -0.04 2.88 2.48 1oj1A1 ASN 54 HB3 -0.00 0.10 0.19 -0.04 2.79 3.03 1oj1A1 ASN 54 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 1oj1A1 ASN 54 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 1oj1A1 THR 55 H -0.02 0.34 -0.06 -0.55 8.28 7.98 1oj1A1 THR 55 HA -0.02 0.15 0.92 -0.75 4.39 4.69 1oj1A1 THR 55 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1oj1A1 THR 55 HG23 -0.02 0.04 -0.27 -0.04 1.22 0.94 1oj1A1 ASN 56 H -0.02 0.10 0.14 -0.55 8.53 8.20 1oj1A1 ASN 56 HA -0.04 0.31 0.95 -0.75 4.76 5.23 1oj1A1 ASN 56 HB2 -0.03 -0.04 0.00 -0.04 2.88 2.77 1oj1A1 ASN 56 HB3 -0.04 -0.01 -0.08 -0.04 2.79 2.61 1oj1A1 ASN 56 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.93 1oj1A1 ASN 56 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.59 1oj1A1 VAL 57 H -0.05 0.51 0.32 -0.55 8.24 8.47 1oj1A1 VAL 57 HA -0.03 0.13 0.86 -0.75 4.13 4.34 1oj1A1 VAL 57 HB -0.04 0.03 -0.15 -0.04 2.12 1.91 1oj1A1 VAL 57 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.82 1oj1A1 VAL 57 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.82 1oj1A1 LEU 58 H -0.02 0.20 0.11 -0.55 8.37 8.11 1oj1A1 LEU 58 HA -0.02 0.19 0.84 -0.75 4.35 4.60 1oj1A1 LEU 58 HB2 -0.02 -0.10 -0.06 -0.04 1.64 1.42 1oj1A1 LEU 58 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 1oj1A1 LEU 58 HG 0.01 0.24 -0.21 -0.04 1.64 1.64 1oj1A1 LEU 58 HD13 -0.01 -0.01 -0.45 -0.04 0.93 0.42 1oj1A1 LEU 58 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1oj1A1 SER 59 H 0.03 0.42 0.22 -0.55 8.46 8.59 1oj1A1 SER 59 HA 0.06 0.07 0.49 -0.75 4.49 4.36 1oj1A1 SER 59 HB2 0.26 -0.10 0.15 -0.04 3.95 4.22 1oj1A1 SER 59 HB3 0.15 0.06 0.16 -0.04 3.93 4.26 1oj1A1 ARG 60 H 0.06 0.05 0.23 -0.55 8.46 8.25 1oj1A1 ARG 60 HA 0.03 0.16 0.69 -0.75 4.34 4.46 1oj1A1 ARG 60 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1oj1A1 ARG 60 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 1oj1A1 ARG 60 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1oj1A1 ARG 60 HG3 0.02 0.00 0.05 -0.04 1.67 1.70 1oj1A1 ARG 60 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1oj1A1 ARG 60 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 1oj1A1 ASP 61 H 0.05 -0.04 0.10 -0.55 8.40 7.97 1oj1A1 ASP 61 HA -0.05 0.17 0.75 -0.75 4.63 4.75 1oj1A1 ASP 61 HB2 -0.06 -0.04 0.08 -0.04 2.71 2.65 1oj1A1 ASP 61 HB3 -0.22 0.03 0.00 -0.04 2.70 2.47 1oj1A1 VAL 62 H -0.14 0.09 0.12 -0.55 8.24 7.76 1oj1A1 VAL 62 HA 0.08 0.22 0.61 -0.75 4.13 4.29 1oj1A1 VAL 62 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 1oj1A1 VAL 62 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1oj1A1 VAL 62 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 1oj1A1 PHE 63 H 0.27 0.50 0.28 -0.55 8.34 8.84 1oj1A1 PHE 63 HA 0.16 0.14 0.79 -0.75 4.62 4.95 1oj1A1 PHE 63 HB2 0.15 0.04 -0.04 -0.04 3.15 3.25 1oj1A1 PHE 63 HB3 0.19 0.05 0.07 -0.04 3.06 3.34 1oj1A1 PHE 63 HD2 0.11 0.06 -0.10 -0.04 7.28 7.31 1oj1A1 PHE 63 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.25 1oj1A1 PHE 63 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.21 1oj1A1 TYR 64 H 0.46 0.19 0.23 -0.55 8.29 8.63 1oj1A1 TYR 64 HA 0.11 0.14 0.83 -0.75 4.56 4.89 1oj1A1 TYR 64 HB2 0.05 -0.02 0.12 -0.04 3.06 3.16 1oj1A1 TYR 64 HB3 0.12 -0.02 0.19 -0.04 2.98 3.23 1oj1A1 TYR 64 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.96 1oj1A1 TYR 64 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.74 1oj1A1 LEU 65 H -0.42 0.78 0.38 -0.55 8.37 8.56 1oj1A1 LEU 65 HA 0.05 0.37 1.13 -0.75 4.35 5.15 1oj1A1 LEU 65 HB2 -0.05 -0.13 0.10 -0.04 1.64 1.52 1oj1A1 LEU 65 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 1oj1A1 LEU 65 HG 0.13 0.00 -0.34 -0.04 1.64 1.39 1oj1A1 LEU 65 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 1oj1A1 LEU 65 HD23 0.21 0.03 -0.15 -0.04 0.89 0.93 1oj1A1 PRO 66 HA -0.06 0.10 0.65 -0.51 4.44 4.61 1oj1A1 PRO 66 HB2 0.06 -0.06 0.06 -0.04 2.28 2.31 1oj1A1 PRO 66 HB3 0.04 0.06 0.11 -0.04 2.02 2.20 1oj1A1 PRO 66 HG2 0.22 0.06 -0.01 -0.04 2.03 2.26 1oj1A1 PRO 66 HG3 0.40 -0.01 0.05 -0.04 2.03 2.42 1oj1A1 PRO 66 HD2 0.21 0.09 -0.16 -0.04 3.68 3.79 1oj1A1 PRO 66 HD3 0.21 0.16 -0.26 -0.04 3.65 3.73 1oj1A1 GLN 67 H -0.00 0.95 0.56 -0.55 8.47 9.43 1oj1A1 GLN 67 HA 0.07 0.23 1.18 -0.75 4.36 5.09 1oj1A1 GLN 67 HB2 -0.02 0.05 -0.11 -0.04 2.15 2.02 1oj1A1 GLN 67 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1oj1A1 GLN 67 HG2 -0.00 -0.03 -0.43 -0.04 2.40 1.90 1oj1A1 GLN 67 HG3 -0.05 0.03 -0.22 -0.04 2.39 2.11 1oj1A1 GLN 67 HE21 0.01 -0.02 -0.12 -0.04 6.97 6.80 1oj1A1 GLN 67 HE22 -0.03 -0.01 -0.18 -0.04 7.69 7.43 1oj1A1 CYS 68 H 0.03 0.64 0.30 -0.55 8.50 8.92 1oj1A1 CYS 68 HA 0.03 0.18 0.98 -0.75 4.58 5.02 1oj1A1 CYS 68 HB2 -0.13 0.06 0.15 -0.04 2.97 3.01 1oj1A1 CYS 68 HB3 -0.27 -0.02 -0.09 -0.04 2.97 2.55 1oj1A1 ASN 69 H 0.10 0.53 0.31 -0.55 8.53 8.92 1oj1A1 ASN 69 HA 0.11 0.30 1.07 -0.75 4.76 5.49 1oj1A1 ASN 69 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 1oj1A1 ASN 69 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1oj1A1 ASN 69 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.82 1oj1A1 ASN 69 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 1oj1A1 ARG 70 H 0.01 0.74 0.30 -0.55 8.46 8.96 1oj1A1 ARG 70 HA -0.84 0.00 0.50 -0.75 4.34 3.25 1oj1A1 ARG 70 HB2 -0.35 0.19 0.04 -0.04 1.90 1.74 1oj1A1 ARG 70 HB3 -0.19 -0.07 0.06 -0.04 1.80 1.56 1oj1A1 ARG 70 HG2 -0.32 -0.10 -0.28 -0.04 1.67 0.92 1oj1A1 ARG 70 HG3 -0.95 -0.08 -0.19 -0.04 1.67 0.41 1oj1A1 ARG 70 HD2 -0.15 0.10 -0.21 -0.04 3.22 2.92 1oj1A1 ARG 70 HD3 -0.13 0.21 -0.23 -0.04 3.22 3.02 1oj1A1 LYS 71 H -0.29 0.55 0.44 -0.55 8.42 8.57 1oj1A1 LYS 71 HA -0.07 0.21 0.98 -0.75 4.32 4.68 1oj1A1 LYS 71 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 1oj1A1 LYS 71 HB3 -0.06 0.01 -0.05 -0.04 1.79 1.64 1oj1A1 LYS 71 HG2 -0.26 0.02 -0.08 -0.04 1.46 1.10 1oj1A1 LYS 71 HG3 0.04 -0.01 -0.14 -0.04 1.46 1.31 1oj1A1 LYS 71 HD2 -0.08 -0.02 -0.15 -0.04 1.69 1.39 1oj1A1 LYS 71 HD3 -0.26 0.05 -0.29 -0.04 1.68 1.14 1oj1A1 LYS 71 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 1oj1A1 LYS 71 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.92 1oj1A1 LYS 72 H -0.09 0.37 0.23 -0.55 8.42 8.37 1oj1A1 LYS 72 HA -0.01 0.17 0.87 -0.75 4.32 4.60 1oj1A1 LYS 72 HB2 0.14 -0.09 0.03 -0.04 1.87 1.91 1oj1A1 LYS 72 HB3 0.01 0.10 0.02 -0.04 1.79 1.88 1oj1A1 LYS 72 HG2 0.11 -0.08 -0.50 -0.04 1.46 0.94 1oj1A1 LYS 72 HG3 0.08 -0.03 -0.09 -0.04 1.46 1.38 1oj1A1 LYS 72 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 1oj1A1 LYS 72 HD3 0.01 0.16 0.11 -0.04 1.68 1.92 1oj1A1 LYS 72 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1oj1A1 LYS 72 HE3 0.02 0.02 -0.06 -0.04 2.99 2.94 1oj1A1 LEU 73 H -0.02 0.14 0.10 -0.55 8.37 8.04 1oj1A1 LEU 73 HA -0.04 0.15 0.45 -0.75 4.35 4.15 1oj1A1 LEU 73 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1oj1A1 LEU 73 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1oj1A1 LEU 73 HG -0.02 0.10 0.04 -0.04 1.64 1.72 1oj1A1 LEU 73 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.73 1oj1A1 LEU 73 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1oj1A1 PRO 74 HA -0.01 0.04 0.42 -0.51 4.44 4.38 1oj1A1 PRO 74 HB2 0.02 0.09 0.02 -0.04 2.28 2.38 1oj1A1 PRO 74 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1oj1A1 PRO 74 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 1oj1A1 PRO 74 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1oj1A1 PRO 74 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1oj1A1 PRO 74 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 1oj1A1 CYS 75 H 0.03 0.13 -0.06 -0.55 8.50 8.06 1oj1A1 CYS 75 HA 0.02 0.24 0.70 -0.75 4.58 4.78 1oj1A1 CYS 75 HB2 0.09 -0.02 -0.36 -0.04 2.97 2.63 1oj1A1 CYS 75 HB3 0.12 -0.03 0.09 -0.04 2.97 3.12 1oj1A1 HIS 76 H -0.07 0.64 0.12 -0.55 8.41 8.56 1oj1A1 HIS 76 HA 0.06 0.13 0.97 -0.75 4.63 5.04 1oj1A1 HIS 76 HB2 -0.02 0.01 -0.05 -0.04 3.26 3.17 1oj1A1 HIS 76 HB3 -0.08 -0.02 0.16 -0.04 3.20 3.22 1oj1A1 HIS 76 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.73 1oj1A1 HIS 76 HE1 0.02 -0.03 0.03 -0.04 7.75 7.72 1oj1A1 TYR 77 H -0.09 0.12 0.13 -0.55 8.29 7.90 1oj1A1 TYR 77 HA -0.20 0.21 1.17 -0.75 4.56 4.99 1oj1A1 TYR 77 HB2 -0.12 -0.19 -0.17 -0.04 3.06 2.54 1oj1A1 TYR 77 HB3 -0.11 0.07 -0.15 -0.04 2.98 2.75 1oj1A1 TYR 77 HD2 -0.06 -0.04 -0.67 -0.04 7.15 6.34 1oj1A1 TYR 77 HE2 -0.03 0.15 -0.30 -0.04 6.85 6.64 1oj1A1 ARG 78 H 0.01 0.75 0.33 -0.55 8.46 9.00 1oj1A1 ARG 78 HA -0.06 0.10 0.89 -0.75 4.34 4.51 1oj1A1 ARG 78 HB2 -0.05 -0.01 0.01 -0.04 1.90 1.81 1oj1A1 ARG 78 HB3 -0.03 0.07 0.13 -0.04 1.80 1.93 1oj1A1 ARG 78 HG2 -0.00 0.04 -0.37 -0.04 1.67 1.29 1oj1A1 ARG 78 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1oj1A1 ARG 78 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1oj1A1 ARG 78 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1oj1A1 LEU 79 H -0.01 0.13 0.18 -0.55 8.37 8.11 1oj1A1 LEU 79 HA -0.00 0.23 0.90 -0.75 4.35 4.73 1oj1A1 LEU 79 HB2 -0.03 -0.07 0.10 -0.04 1.64 1.60 1oj1A1 LEU 79 HB3 -0.01 -0.04 0.20 -0.04 1.64 1.75 1oj1A1 LEU 79 HG 0.01 0.03 -0.23 -0.04 1.64 1.41 1oj1A1 LEU 79 HD13 -0.04 0.04 0.01 -0.04 0.93 0.90 1oj1A1 LEU 79 HD23 -0.02 0.06 0.06 -0.04 0.89 0.95 1oj1A1 ASP 80 H 0.01 0.83 0.51 -0.55 8.40 9.20 1oj1A1 ASP 80 HA 0.01 0.13 0.93 -0.75 4.63 4.95 1oj1A1 ASP 80 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1oj1A1 ASP 80 HB3 -0.00 -0.00 0.09 -0.04 2.70 2.74 1oj1A1 GLY 81 H -0.01 0.25 0.25 -0.55 8.43 8.38 1oj1A1 GLY 81 HA2 -0.19 0.35 0.88 -0.51 4.01 4.54 1oj1A1 GLY 81 HA3 -0.12 -0.02 0.29 -0.51 4.01 3.65 1oj1A1 SER 82 H -0.44 0.38 0.27 -0.55 8.46 8.13 1oj1A1 SER 82 HA -0.03 0.08 0.47 -0.75 4.49 4.26 1oj1A1 SER 82 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.07 1oj1A1 SER 82 HB3 -0.03 0.12 -0.15 -0.04 3.93 3.83 1oj1A1 THR 83 H 0.02 0.26 0.22 -0.55 8.28 8.23 1oj1A1 THR 83 HA 0.07 0.34 1.11 -0.75 4.39 5.15 1oj1A1 THR 83 HB 0.10 0.01 -0.03 -0.04 4.32 4.35 1oj1A1 THR 83 HG23 0.21 -0.02 -0.15 -0.04 1.22 1.21 1oj1A1 ASN 84 H 0.13 0.57 0.36 -0.55 8.53 9.05 1oj1A1 ASN 84 HA 0.07 0.06 0.51 -0.75 4.76 4.64 1oj1A1 ASN 84 HB2 0.06 0.03 -0.46 -0.04 2.88 2.46 1oj1A1 ASN 84 HB3 0.08 0.10 -0.08 -0.04 2.79 2.85 1oj1A1 ASN 84 HD21 0.03 0.00 0.02 -0.04 7.03 7.05 1oj1A1 ASN 84 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 1oj1A1 THR 85 H 0.07 0.11 0.18 -0.55 8.28 8.09 1oj1A1 THR 85 HA 0.20 0.23 0.53 -0.75 4.39 4.59 1oj1A1 THR 85 HB 0.07 0.06 -0.01 -0.04 4.32 4.40 1oj1A1 THR 85 HG23 0.06 0.03 -0.17 -0.04 1.22 1.09 1oj1A1 ILE 86 H 0.11 0.19 0.20 -0.55 8.25 8.19 1oj1A1 ILE 86 HA -0.09 0.26 1.06 -0.75 4.18 4.67 1oj1A1 ILE 86 HB -0.25 0.06 -0.05 -0.04 1.89 1.61 1oj1A1 ILE 86 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 1oj1A1 ILE 86 HG13 -0.10 -0.04 -0.05 -0.04 1.21 0.98 1oj1A1 ILE 86 HG23 0.09 0.02 -0.22 -0.04 0.93 0.78 1oj1A1 ILE 86 HD13 -0.45 0.01 -0.11 -0.04 0.88 0.29 1oj1A1 CYS 87 H -0.31 0.83 0.24 -0.55 8.50 8.70 1oj1A1 CYS 87 HA -0.10 0.43 1.06 -0.75 4.58 5.21 1oj1A1 CYS 87 HB2 -0.08 -0.01 -0.51 -0.04 2.97 2.33 1oj1A1 CYS 87 HB3 -0.15 -0.07 0.01 -0.04 2.97 2.72 1oj1A1 LEU 88 H -0.10 0.56 0.31 -0.55 8.37 8.59 1oj1A1 LEU 88 HA -0.11 0.16 1.13 -0.75 4.35 4.78 1oj1A1 LEU 88 HB2 -0.11 0.04 0.03 -0.04 1.64 1.55 1oj1A1 LEU 88 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.36 1oj1A1 LEU 88 HG -0.04 0.04 -0.05 -0.04 1.64 1.54 1oj1A1 LEU 88 HD13 -0.12 0.04 -0.38 -0.04 0.93 0.43 1oj1A1 LEU 88 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1oj1A1 THR 89 H -0.01 0.54 0.32 -0.55 8.28 8.57 1oj1A1 THR 89 HA -0.02 0.18 0.65 -0.75 4.39 4.44 1oj1A1 THR 89 HB 0.15 -0.13 0.12 -0.04 4.32 4.43 1oj1A1 THR 89 HG23 0.07 0.02 -0.25 -0.04 1.22 1.02 1oj1A1 CYS 90 H -0.04 0.68 0.23 -0.55 8.50 8.81 1oj1A1 CYS 90 HA -0.11 0.24 0.82 -0.75 4.58 4.78 1oj1A1 CYS 90 HB2 -0.07 0.10 -0.07 -0.04 2.97 2.90 1oj1A1 CYS 90 HB3 -0.10 -0.13 -0.13 -0.04 2.97 2.57 1oj1A1 MET 91 H -0.10 0.52 0.15 -0.55 8.47 8.49 1oj1A1 MET 91 HA -0.03 -0.07 0.75 -0.75 4.52 4.42 1oj1A1 MET 91 HB2 -0.00 0.06 -0.15 -0.04 2.15 2.01 1oj1A1 MET 91 HB3 -0.03 0.10 0.06 -0.04 2.03 2.12 1oj1A1 MET 91 HG2 0.00 0.04 -0.02 -0.04 2.63 2.61 1oj1A1 MET 91 HG3 -0.02 0.01 -0.15 -0.04 2.56 2.36 1oj1A1 MET 91 HE3 -0.02 -0.03 0.05 -0.04 2.10 2.06 1oj1A1 LYS 92 H -0.05 0.14 0.15 -0.55 8.42 8.12 1oj1A1 LYS 92 HA -0.05 0.03 0.34 -0.75 4.32 3.89 1oj1A1 LYS 92 HB2 -0.06 0.19 -0.09 -0.04 1.87 1.88 1oj1A1 LYS 92 HB3 -0.06 0.02 0.22 -0.04 1.79 1.94 1oj1A1 LYS 92 HG2 -0.03 -0.07 -0.06 -0.04 1.46 1.26 1oj1A1 LYS 92 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 1oj1A1 LYS 92 HD2 -0.03 0.02 0.04 -0.04 1.69 1.69 1oj1A1 LYS 92 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.68 1oj1A1 LYS 92 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1oj1A1 LYS 92 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 1oj1A1 GLU 93 H -0.09 0.03 -0.28 -0.55 8.60 7.72 1oj1A1 GLU 93 HA -0.12 0.21 0.20 -0.75 4.29 3.83 1oj1A1 GLU 93 HB2 -0.11 0.22 -0.06 -0.04 2.09 2.09 1oj1A1 GLU 93 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.87 1oj1A1 GLU 93 HG2 -0.07 0.10 0.10 -0.04 2.34 2.42 1oj1A1 GLU 93 HG3 -0.07 -0.10 -0.21 -0.04 2.34 1.92 1oj1A1 LEU 94 H -0.18 0.11 -0.36 -0.55 8.37 7.40 1oj1A1 LEU 94 HA -0.55 0.19 0.78 -0.75 4.35 4.02 1oj1A1 LEU 94 HB2 -0.23 0.10 -0.10 -0.04 1.64 1.36 1oj1A1 LEU 94 HB3 -0.24 -0.04 -0.04 -0.04 1.64 1.28 1oj1A1 LEU 94 HG -1.34 -0.03 0.05 -0.04 1.64 0.28 1oj1A1 LEU 94 HD13 -0.58 0.03 0.01 -0.04 0.93 0.35 1oj1A1 LEU 94 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.65 1oj1A1 PRO 95 HA -0.28 0.19 0.51 -0.51 4.44 4.36 1oj1A1 PRO 95 HB2 -0.69 -0.00 -0.04 -0.04 2.28 1.51 1oj1A1 PRO 95 HB3 -0.67 0.02 -0.04 -0.04 2.02 1.30 1oj1A1 PRO 95 HG2 -0.25 0.06 -0.19 -0.04 2.03 1.60 1oj1A1 PRO 95 HG3 -0.28 0.04 -0.10 -0.04 2.03 1.65 1oj1A1 PRO 95 HD2 -1.17 0.06 0.17 -0.04 3.68 2.70 1oj1A1 PRO 95 HD3 -0.54 0.24 0.13 -0.04 3.65 3.45 1oj1A1 ILE 96 H -0.16 0.49 0.37 -0.55 8.25 8.40 1oj1A1 ILE 96 HA 0.02 0.24 0.77 -0.75 4.18 4.45 1oj1A1 ILE 96 HB -0.18 0.09 0.06 -0.04 1.89 1.82 1oj1A1 ILE 96 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.35 1oj1A1 ILE 96 HG13 -0.00 0.01 -0.28 -0.04 1.21 0.89 1oj1A1 ILE 96 HG23 -0.00 -0.01 -0.27 -0.04 0.93 0.60 1oj1A1 ILE 96 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 1oj1A1 HIS 97 H -0.01 0.12 0.25 -0.55 8.41 8.22 1oj1A1 HIS 97 HA 0.28 0.20 0.66 -0.75 4.63 5.03 1oj1A1 HIS 97 HB2 0.04 -0.12 -0.01 -0.04 3.26 3.13 1oj1A1 HIS 97 HB3 0.09 0.08 -0.13 -0.04 3.20 3.19 1oj1A1 HIS 97 HD2 0.13 -0.01 0.08 -0.04 6.97 7.12 1oj1A1 HIS 97 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 1oj1A1 PHE 98 H 0.29 0.25 0.07 -0.55 8.34 8.40 1oj1A1 PHE 98 HA 0.10 0.08 0.71 -0.75 4.62 4.75 1oj1A1 PHE 98 HB2 -0.96 0.04 0.06 -0.04 3.15 2.25 1oj1A1 PHE 98 HB3 -0.44 0.01 0.20 -0.04 3.06 2.79 1oj1A1 PHE 98 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.96 1oj1A1 PHE 98 HE2 -0.03 -0.04 -0.19 -0.04 7.38 7.07 1oj1A1 PHE 98 HZ -0.02 -0.03 -0.16 -0.04 7.32 7.07 1oj1A1 ALA 99 H -0.19 0.42 0.35 -0.55 8.40 8.43 1oj1A1 ALA 99 HA -0.00 0.09 0.53 -0.75 4.34 4.21 1oj1A1 ALA 99 HB3 -0.07 -0.04 -0.20 -0.04 1.41 1.06 1oj1A1 GLY 100 H -0.44 0.38 0.28 -0.55 8.43 8.11 1oj1A1 GLY 100 HA2 -0.02 0.10 0.42 -0.51 4.01 4.00 1oj1A1 GLY 100 HA3 -0.08 0.17 0.40 -0.51 4.01 3.99 1oj1A1 VAL 101 H 0.01 0.28 0.19 -0.55 8.24 8.17 1oj1A1 VAL 101 HA -0.01 0.25 0.96 -0.75 4.13 4.58 1oj1A1 VAL 101 HB 0.08 -0.02 0.07 -0.04 2.12 2.21 1oj1A1 VAL 101 HG13 0.07 0.02 -0.13 -0.04 0.97 0.90 1oj1A1 VAL 101 HG23 0.26 0.01 -0.16 -0.04 0.95 1.02 1oj1A1 GLY 102 H 0.03 0.59 0.03 -0.55 8.43 8.53 1oj1A1 GLY 102 HA2 0.03 -0.09 0.39 -0.51 4.01 3.83 1oj1A1 GLY 102 HA3 0.02 0.12 0.47 -0.51 4.01 4.11 1oj1A1 LYS 103 H -0.01 0.40 -0.87 -0.55 8.42 7.39 1oj1A1 LYS 103 HA -0.01 0.06 0.32 -0.75 4.32 3.94 1oj1A1 LYS 103 HB2 0.00 -0.01 -0.22 -0.04 1.87 1.59 1oj1A1 LYS 103 HB3 -0.01 0.12 0.00 -0.04 1.79 1.86 1oj1A1 LYS 103 HG2 0.00 -0.03 0.15 -0.04 1.46 1.53 1oj1A1 LYS 103 HG3 0.01 0.11 -0.12 -0.04 1.46 1.41 1oj1A1 LYS 103 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1oj1A1 LYS 103 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1oj1A1 LYS 103 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1oj1A1 LYS 103 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1oj1A1 CYS 104 H -0.02 0.14 0.03 -0.55 8.50 8.11 1oj1A1 CYS 104 HA -0.04 0.16 0.57 -0.75 4.58 4.51 1oj1A1 CYS 104 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.88 1oj1A1 CYS 104 HB3 -0.03 0.01 -0.10 -0.04 2.97 2.82 1oj1A1 PRO 105 HA -0.01 0.13 0.19 -0.51 4.44 4.24 1oj1A1 PRO 105 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.26 1oj1A1 PRO 105 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1oj1A1 PRO 105 HG2 -0.02 0.06 0.02 -0.04 2.03 2.04 1oj1A1 PRO 105 HG3 -0.01 0.13 0.00 -0.04 2.03 2.11 1oj1A1 PRO 105 HD2 -0.03 0.05 0.03 -0.04 3.68 3.69 1oj1A1 PRO 105 HD3 -0.04 0.12 -0.02 -0.04 3.65 3.68