============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 -14.162 -7.493 -1.426 -99.200 -91.000 HIS 16 0.900 11.364 9.047 -0.361 -99.200 -91.000 PHE 53 1.000 1.355 -0.538 2.602 -99.200 -91.000 HIS 54 0.900 -0.975 -2.693 10.090 -99.200 -91.000 PHE 55 1.000 -3.302 -2.325 2.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA16 ARG 9 H -0.08 0.05 0.04 -0.55 8.46 7.92 1oqkA16 ARG 9 HA -0.01 -0.08 0.23 -0.75 4.34 3.73 1oqkA16 ARG 9 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 1oqkA16 ARG 9 HB3 0.02 0.02 -0.00 -0.04 1.80 1.80 1oqkA16 ARG 9 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 1oqkA16 ARG 9 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1oqkA16 ARG 9 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1oqkA16 ARG 9 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 1oqkA16 HIS 10 H 0.12 0.08 0.09 -0.55 8.41 8.15 1oqkA16 HIS 10 HA -0.01 0.22 0.92 -0.75 4.63 5.01 1oqkA16 HIS 10 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.34 1oqkA16 HIS 10 HB3 -0.00 0.05 -0.00 -0.04 3.20 3.20 1oqkA16 HIS 10 HD2 0.00 0.04 -0.05 -0.04 6.97 6.92 1oqkA16 HIS 10 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1oqkA16 GLU 11 H -0.02 0.07 0.11 -0.55 8.60 8.22 1oqkA16 GLU 11 HA -0.15 0.10 0.42 -0.75 4.29 3.91 1oqkA16 GLU 11 HB2 -0.06 0.01 0.03 -0.04 2.09 2.03 1oqkA16 GLU 11 HB3 -0.01 0.24 -0.10 -0.04 1.99 2.09 1oqkA16 GLU 11 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1oqkA16 GLU 11 HG3 -0.02 0.06 -0.10 -0.04 2.34 2.24 1oqkA16 LEU 12 H -0.05 -0.04 0.19 -0.55 8.37 7.92 1oqkA16 LEU 12 HA -0.16 0.24 0.84 -0.75 4.35 4.52 1oqkA16 LEU 12 HB2 -0.13 0.07 -0.14 -0.04 1.64 1.40 1oqkA16 LEU 12 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 1oqkA16 LEU 12 HG -0.05 -0.02 -0.30 -0.04 1.64 1.23 1oqkA16 LEU 12 HD13 -0.41 0.02 -0.02 -0.04 0.93 0.48 1oqkA16 LEU 12 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 1oqkA16 ILE 13 H -0.01 -0.02 0.18 -0.55 8.25 7.85 1oqkA16 ILE 13 HA 0.02 0.14 0.54 -0.75 4.18 4.12 1oqkA16 ILE 13 HB 0.02 -0.03 0.15 -0.04 1.89 2.00 1oqkA16 ILE 13 HG12 -0.00 -0.14 0.07 -0.04 1.49 1.37 1oqkA16 ILE 13 HG13 0.01 0.08 0.05 -0.04 1.21 1.31 1oqkA16 ILE 13 HG23 0.02 0.04 -0.05 -0.04 0.93 0.91 1oqkA16 ILE 13 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 1oqkA16 GLY 14 H 0.03 0.27 0.22 -0.55 8.43 8.41 1oqkA16 GLY 14 HA2 0.04 0.00 0.40 -0.51 4.01 3.94 1oqkA16 GLY 14 HA3 0.08 0.18 0.89 -0.51 4.01 4.65 1oqkA16 LEU 15 H 0.04 0.21 -0.15 -0.55 8.37 7.92 1oqkA16 LEU 15 HA 0.05 0.16 0.92 -0.75 4.35 4.72 1oqkA16 LEU 15 HB2 0.08 0.22 0.02 -0.04 1.64 1.92 1oqkA16 LEU 15 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 1oqkA16 LEU 15 HG -0.01 0.02 -0.15 -0.04 1.64 1.45 1oqkA16 LEU 15 HD13 0.21 -0.02 -0.16 -0.04 0.93 0.92 1oqkA16 LEU 15 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.61 1oqkA16 SER 16 H 0.05 0.45 0.37 -0.55 8.46 8.79 1oqkA16 SER 16 HA 0.00 0.08 0.97 -0.75 4.49 4.78 1oqkA16 SER 16 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1oqkA16 SER 16 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 1oqkA16 VAL 17 H -0.11 0.84 0.44 -0.55 8.24 8.86 1oqkA16 VAL 17 HA -0.41 0.19 1.00 -0.75 4.13 4.15 1oqkA16 VAL 17 HB -0.80 -0.02 -0.26 -0.04 2.12 1.00 1oqkA16 VAL 17 HG13 -0.30 -0.04 -0.30 -0.04 0.97 0.29 1oqkA16 VAL 17 HG23 -1.56 0.01 -0.28 -0.04 0.95 -0.92 1oqkA16 ARG 18 H -0.19 0.79 0.33 -0.55 8.46 8.84 1oqkA16 ARG 18 HA -0.07 0.09 1.02 -0.75 4.34 4.62 1oqkA16 ARG 18 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 1oqkA16 ARG 18 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.77 1oqkA16 ARG 18 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 1oqkA16 ARG 18 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.40 1oqkA16 ARG 18 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 1oqkA16 ARG 18 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 1oqkA16 ILE 19 H -0.02 0.31 -0.05 -0.55 8.25 7.94 1oqkA16 ILE 19 HA 0.15 0.12 0.80 -0.75 4.18 4.50 1oqkA16 ILE 19 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 1oqkA16 ILE 19 HG12 -0.04 0.13 0.01 -0.04 1.49 1.54 1oqkA16 ILE 19 HG13 0.02 0.05 0.00 -0.04 1.21 1.24 1oqkA16 ILE 19 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.80 1oqkA16 ILE 19 HD13 0.08 -0.03 -0.25 -0.04 0.88 0.64 1oqkA16 ALA 20 H 0.10 0.62 0.42 -0.55 8.40 8.99 1oqkA16 ALA 20 HA 0.02 0.19 0.89 -0.75 4.34 4.70 1oqkA16 ALA 20 HB3 0.05 -0.01 0.03 -0.04 1.41 1.43 1oqkA16 ARG 21 H 0.04 0.31 0.27 -0.55 8.46 8.54 1oqkA16 ARG 21 HA 0.01 0.10 0.62 -0.75 4.34 4.32 1oqkA16 ARG 21 HB2 -0.00 -0.14 0.05 -0.04 1.90 1.76 1oqkA16 ARG 21 HB3 -0.00 0.07 0.03 -0.04 1.80 1.86 1oqkA16 ARG 21 HG2 0.00 0.12 0.12 -0.04 1.67 1.87 1oqkA16 ARG 21 HG3 0.01 -0.08 -0.64 -0.04 1.67 0.92 1oqkA16 ARG 21 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1oqkA16 ARG 21 HD3 -0.00 -0.08 -0.06 -0.04 3.22 3.04 1oqkA16 SER 22 H 0.01 0.24 0.15 -0.55 8.46 8.32 1oqkA16 SER 22 HA 0.00 0.31 1.01 -0.75 4.49 5.06 1oqkA16 SER 22 HB2 0.06 0.04 -0.19 -0.04 3.95 3.82 1oqkA16 SER 22 HB3 0.04 0.05 -0.15 -0.04 3.93 3.83 1oqkA16 VAL 23 H -0.05 0.20 0.13 -0.55 8.24 7.97 1oqkA16 VAL 23 HA -0.10 0.09 0.43 -0.75 4.13 3.79 1oqkA16 VAL 23 HB -0.14 0.05 0.10 -0.04 2.12 2.09 1oqkA16 VAL 23 HG13 -0.41 0.00 0.04 -0.04 0.97 0.57 1oqkA16 VAL 23 HG23 -0.34 0.00 -0.06 -0.04 0.95 0.51 1oqkA16 HIS 24 H -0.07 0.07 -0.07 -0.55 8.41 7.79 1oqkA16 HIS 24 HA 0.01 0.22 0.85 -0.75 4.63 4.95 1oqkA16 HIS 24 HB2 0.01 0.00 0.09 -0.04 3.26 3.33 1oqkA16 HIS 24 HB3 0.01 -0.05 0.07 -0.04 3.20 3.18 1oqkA16 HIS 24 HD2 0.01 0.05 -0.00 -0.04 6.97 6.97 1oqkA16 HIS 24 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1oqkA16 ARG 25 H 0.10 0.24 0.17 -0.55 8.46 8.42 1oqkA16 ARG 25 HA 0.04 0.12 0.48 -0.75 4.34 4.23 1oqkA16 ARG 25 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 1oqkA16 ARG 25 HB3 0.03 0.06 0.13 -0.04 1.80 1.97 1oqkA16 ARG 25 HG2 0.02 0.02 0.05 -0.04 1.67 1.73 1oqkA16 ARG 25 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1oqkA16 ARG 25 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.10 1oqkA16 ARG 25 HD3 0.05 -0.03 0.12 -0.04 3.22 3.32 1oqkA16 ASP 26 H 0.08 -0.01 -0.44 -0.55 8.40 7.49 1oqkA16 ASP 26 HA 0.02 0.18 0.50 -0.75 4.63 4.57 1oqkA16 ASP 26 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 1oqkA16 ASP 26 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1oqkA16 ILE 27 H 0.06 0.17 -0.41 -0.55 8.25 7.53 1oqkA16 ILE 27 HA 0.02 0.25 0.74 -0.75 4.18 4.44 1oqkA16 ILE 27 HB 0.03 0.05 0.12 -0.04 1.89 2.05 1oqkA16 ILE 27 HG12 0.06 -0.01 -0.25 -0.04 1.49 1.25 1oqkA16 ILE 27 HG13 0.07 -0.03 -0.00 -0.04 1.21 1.21 1oqkA16 ILE 27 HG23 0.04 0.06 -0.27 -0.04 0.93 0.72 1oqkA16 ILE 27 HD13 0.12 -0.05 -0.03 -0.04 0.88 0.89 1oqkA16 GLN 28 H 0.04 0.08 -0.20 -0.55 8.47 7.84 1oqkA16 GLN 28 HA 0.03 -0.01 0.47 -0.75 4.36 4.09 1oqkA16 GLN 28 HB2 0.03 0.11 0.03 -0.04 2.15 2.29 1oqkA16 GLN 28 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1oqkA16 GLN 28 HG2 0.02 -0.27 0.03 -0.04 2.40 2.13 1oqkA16 GLN 28 HG3 0.01 0.05 0.01 -0.04 2.39 2.43 1oqkA16 GLN 28 HE21 0.01 0.02 -0.17 -0.04 6.97 6.78 1oqkA16 GLN 28 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.52 1oqkA16 GLY 29 H 0.03 0.03 -0.17 -0.55 8.43 7.77 1oqkA16 GLY 29 HA2 0.01 0.30 0.29 -0.51 4.01 4.10 1oqkA16 GLY 29 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1oqkA16 ILE 30 H 0.01 0.13 -0.47 -0.55 8.25 7.37 1oqkA16 ILE 30 HA -0.00 0.12 0.79 -0.75 4.18 4.34 1oqkA16 ILE 30 HB 0.00 0.06 0.00 -0.04 1.89 1.91 1oqkA16 ILE 30 HG12 0.01 0.03 -0.71 -0.04 1.49 0.78 1oqkA16 ILE 30 HG13 0.01 0.02 -0.12 -0.04 1.21 1.08 1oqkA16 ILE 30 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1oqkA16 ILE 30 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 1oqkA16 SER 31 H -0.02 0.16 0.19 -0.55 8.46 8.25 1oqkA16 SER 31 HA -0.05 0.05 0.90 -0.75 4.49 4.64 1oqkA16 SER 31 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 1oqkA16 SER 31 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.96 1oqkA16 GLY 32 H -0.08 0.64 0.38 -0.55 8.43 8.83 1oqkA16 GLY 32 HA2 -0.04 0.01 0.35 -0.51 4.01 3.83 1oqkA16 GLY 32 HA3 -0.05 0.08 0.39 -0.51 4.01 3.92 1oqkA16 ARG 33 H -0.04 0.12 0.03 -0.55 8.46 8.02 1oqkA16 ARG 33 HA -0.04 0.08 1.13 -0.75 4.34 4.77 1oqkA16 ARG 33 HB2 -0.01 -0.20 -0.32 -0.04 1.90 1.32 1oqkA16 ARG 33 HB3 0.00 0.34 0.46 -0.04 1.80 2.56 1oqkA16 ARG 33 HG2 -0.00 0.05 0.03 -0.04 1.67 1.70 1oqkA16 ARG 33 HG3 -0.01 -0.06 -0.17 -0.04 1.67 1.39 1oqkA16 ARG 33 HD2 0.00 -0.28 0.18 -0.04 3.22 3.08 1oqkA16 ARG 33 HD3 0.01 0.12 0.11 -0.04 3.22 3.41 1oqkA16 VAL 34 H 0.02 0.30 0.36 -0.55 8.24 8.37 1oqkA16 VAL 34 HA -0.01 0.20 1.01 -0.75 4.13 4.57 1oqkA16 VAL 34 HB 0.07 0.03 0.09 -0.04 2.12 2.27 1oqkA16 VAL 34 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.85 1oqkA16 VAL 34 HG23 0.22 0.01 -0.16 -0.04 0.95 0.98 1oqkA16 VAL 35 H 0.01 0.37 0.33 -0.55 8.24 8.40 1oqkA16 VAL 35 HA 0.01 0.16 0.81 -0.75 4.13 4.36 1oqkA16 VAL 35 HB -0.00 -0.04 -0.51 -0.04 2.12 1.52 1oqkA16 VAL 35 HG13 0.00 0.04 -0.27 -0.04 0.97 0.71 1oqkA16 VAL 35 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1oqkA16 ASP 36 H 0.01 0.49 0.35 -0.55 8.40 8.70 1oqkA16 ASP 36 HA 0.01 0.12 0.57 -0.75 4.63 4.57 1oqkA16 ASP 36 HB2 0.01 0.16 -0.17 -0.04 2.71 2.67 1oqkA16 ASP 36 HB3 0.01 -0.08 -0.09 -0.04 2.70 2.50 1oqkA16 GLU 37 H 0.02 0.23 0.17 -0.55 8.60 8.47 1oqkA16 GLU 37 HA 0.05 0.15 1.12 -0.75 4.29 4.85 1oqkA16 GLU 37 HB2 0.02 -0.01 0.11 -0.04 2.09 2.18 1oqkA16 GLU 37 HB3 0.06 0.08 0.02 -0.04 1.99 2.12 1oqkA16 GLU 37 HG2 0.08 0.07 -0.10 -0.04 2.34 2.35 1oqkA16 GLU 37 HG3 0.02 -0.11 -0.23 -0.04 2.34 1.98 1oqkA16 THR 38 H 0.05 0.68 0.46 -0.55 8.28 8.92 1oqkA16 THR 38 HA 0.02 0.20 1.02 -0.75 4.39 4.88 1oqkA16 THR 38 HB 0.03 -0.03 0.16 -0.04 4.32 4.45 1oqkA16 THR 38 HG23 0.02 -0.06 0.05 -0.04 1.22 1.19 1oqkA16 ARG 39 H 0.02 0.18 0.18 -0.55 8.46 8.28 1oqkA16 ARG 39 HA 0.02 0.05 0.42 -0.75 4.34 4.08 1oqkA16 ARG 39 HB2 0.01 0.32 0.11 -0.04 1.90 2.31 1oqkA16 ARG 39 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 1oqkA16 ARG 39 HG2 0.02 -0.12 0.09 -0.04 1.67 1.62 1oqkA16 ARG 39 HG3 0.02 0.05 -0.15 -0.04 1.67 1.54 1oqkA16 ARG 39 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1oqkA16 ARG 39 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1oqkA16 ASN 40 H 0.03 -0.07 -0.42 -0.55 8.53 7.52 1oqkA16 ASN 40 HA 0.03 0.25 0.89 -0.75 4.76 5.18 1oqkA16 ASN 40 HB2 0.03 -0.02 0.17 -0.04 2.88 3.02 1oqkA16 ASN 40 HB3 0.02 0.10 -0.10 -0.04 2.79 2.77 1oqkA16 ASN 40 HD21 0.02 0.00 -0.05 -0.04 7.03 6.97 1oqkA16 ASN 40 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1oqkA16 THR 41 H 0.04 0.34 -0.04 -0.55 8.28 8.08 1oqkA16 THR 41 HA 0.06 -0.17 0.72 -0.75 4.39 4.25 1oqkA16 THR 41 HB 0.04 0.15 -0.22 -0.04 4.32 4.26 1oqkA16 THR 41 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 1oqkA16 LEU 42 H 0.05 0.48 0.21 -0.55 8.37 8.57 1oqkA16 LEU 42 HA 0.04 0.08 1.09 -0.75 4.35 4.81 1oqkA16 LEU 42 HB2 0.13 -0.08 -0.01 -0.04 1.64 1.64 1oqkA16 LEU 42 HB3 0.06 0.22 0.16 -0.04 1.64 2.04 1oqkA16 LEU 42 HG -0.24 -0.01 -0.09 -0.04 1.64 1.26 1oqkA16 LEU 42 HD13 -0.11 0.03 -0.45 -0.04 0.93 0.36 1oqkA16 LEU 42 HD23 0.04 0.01 0.10 -0.04 0.89 1.01 1oqkA16 ARG 43 H 0.01 0.38 0.21 -0.55 8.46 8.51 1oqkA16 ARG 43 HA -0.00 0.06 0.93 -0.75 4.34 4.57 1oqkA16 ARG 43 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.79 1oqkA16 ARG 43 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1oqkA16 ARG 43 HG2 -0.00 0.04 -0.34 -0.04 1.67 1.33 1oqkA16 ARG 43 HG3 0.00 -0.02 -0.25 -0.04 1.67 1.37 1oqkA16 ARG 43 HD2 0.00 0.06 -0.18 -0.04 3.22 3.06 1oqkA16 ARG 43 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.04 1oqkA16 ILE 44 H -0.02 0.74 0.33 -0.55 8.25 8.76 1oqkA16 ILE 44 HA -0.04 0.04 0.98 -0.75 4.18 4.41 1oqkA16 ILE 44 HB -0.03 0.23 0.25 -0.04 1.89 2.30 1oqkA16 ILE 44 HG12 -0.12 0.10 -0.07 -0.04 1.49 1.36 1oqkA16 ILE 44 HG13 -0.08 -0.06 -0.18 -0.04 1.21 0.85 1oqkA16 ILE 44 HG23 -0.04 -0.10 -0.16 -0.04 0.93 0.58 1oqkA16 ILE 44 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.56 1oqkA16 GLU 45 H -0.01 0.02 -0.77 -0.55 8.60 7.30 1oqkA16 GLU 45 HA -0.01 0.26 1.01 -0.75 4.29 4.80 1oqkA16 GLU 45 HB2 0.00 -0.07 -0.18 -0.04 2.09 1.80 1oqkA16 GLU 45 HB3 0.00 0.17 -0.04 -0.04 1.99 2.09 1oqkA16 GLU 45 HG2 0.00 -0.09 -0.38 -0.04 2.34 1.83 1oqkA16 GLU 45 HG3 0.00 0.22 -0.02 -0.04 2.34 2.50 1oqkA16 MET 46 H -0.00 0.67 0.22 -0.55 8.47 8.81 1oqkA16 MET 46 HA 0.00 0.18 0.98 -0.75 4.52 4.93 1oqkA16 MET 46 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 1oqkA16 MET 46 HB3 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1oqkA16 MET 46 HG2 -0.00 0.12 0.15 -0.04 2.63 2.85 1oqkA16 MET 46 HG3 -0.00 -0.11 0.01 -0.04 2.56 2.42 1oqkA16 MET 46 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.92 1oqkA16 ASP 47 H 0.01 0.24 0.16 -0.55 8.40 8.26 1oqkA16 ASP 47 HA 0.01 0.10 0.34 -0.75 4.63 4.33 1oqkA16 ASP 47 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 1oqkA16 ASP 47 HB3 0.01 0.05 0.17 -0.04 2.70 2.90 1oqkA16 ASP 48 H 0.00 -0.05 -0.68 -0.55 8.40 7.13 1oqkA16 ASP 48 HA 0.00 0.09 0.36 -0.75 4.63 4.32 1oqkA16 ASP 48 HB2 -0.00 -0.06 -0.02 -0.04 2.71 2.59 1oqkA16 ASP 48 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 1oqkA16 GLY 49 H 0.00 0.66 -0.32 -0.55 8.43 8.22 1oqkA16 GLY 49 HA2 0.00 0.00 0.25 -0.51 4.01 3.75 1oqkA16 GLY 49 HA3 0.00 0.16 0.80 -0.51 4.01 4.45 1oqkA16 ARG 50 H -0.00 0.12 0.10 -0.55 8.46 8.13 1oqkA16 ARG 50 HA -0.00 0.24 0.87 -0.75 4.34 4.70 1oqkA16 ARG 50 HB2 -0.00 -0.10 0.03 -0.04 1.90 1.78 1oqkA16 ARG 50 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1oqkA16 ARG 50 HG2 -0.00 -0.01 -0.30 -0.04 1.67 1.31 1oqkA16 ARG 50 HG3 -0.00 -0.00 -0.07 -0.04 1.67 1.56 1oqkA16 ARG 50 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1oqkA16 ARG 50 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1oqkA16 GLU 51 H -0.00 0.22 0.11 -0.55 8.60 8.38 1oqkA16 GLU 51 HA -0.01 0.32 0.92 -0.75 4.29 4.77 1oqkA16 GLU 51 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1oqkA16 GLU 51 HB3 -0.00 -0.03 -0.10 -0.04 1.99 1.82 1oqkA16 GLU 51 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 1oqkA16 GLU 51 HG3 -0.00 -0.05 -0.80 -0.04 2.34 1.45 1oqkA16 ILE 52 H -0.01 0.79 0.31 -0.55 8.25 8.79 1oqkA16 ILE 52 HA -0.00 0.14 0.99 -0.75 4.18 4.55 1oqkA16 ILE 52 HB -0.01 -0.02 -0.05 -0.04 1.89 1.77 1oqkA16 ILE 52 HG12 -0.01 0.23 -0.15 -0.04 1.49 1.53 1oqkA16 ILE 52 HG13 -0.00 -0.05 0.11 -0.04 1.21 1.22 1oqkA16 ILE 52 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 1oqkA16 ILE 52 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1oqkA16 THR 53 H -0.00 0.15 0.16 -0.55 8.28 8.04 1oqkA16 THR 53 HA 0.00 -0.03 0.65 -0.75 4.39 4.26 1oqkA16 THR 53 HB 0.01 0.00 0.04 -0.04 4.32 4.33 1oqkA16 THR 53 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1oqkA16 VAL 54 H 0.01 0.40 0.22 -0.55 8.24 8.32 1oqkA16 VAL 54 HA 0.04 0.12 0.68 -0.75 4.13 4.21 1oqkA16 VAL 54 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1oqkA16 VAL 54 HG13 0.04 0.00 -0.14 -0.04 0.97 0.84 1oqkA16 VAL 54 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.60 1oqkA16 PRO 55 HA 0.07 -0.06 0.60 -0.51 4.44 4.54 1oqkA16 PRO 55 HB2 0.09 -0.05 0.14 -0.04 2.28 2.42 1oqkA16 PRO 55 HB3 0.09 0.14 0.16 -0.04 2.02 2.37 1oqkA16 PRO 55 HG2 0.25 0.02 0.09 -0.04 2.03 2.35 1oqkA16 PRO 55 HG3 0.10 0.07 0.08 -0.04 2.03 2.23 1oqkA16 PRO 55 HD2 0.10 0.11 0.17 -0.04 3.68 4.02 1oqkA16 PRO 55 HD3 0.06 0.19 0.11 -0.04 3.65 3.97 1oqkA16 LYS 56 H 0.09 0.04 0.14 -0.55 8.42 8.13 1oqkA16 LYS 56 HA 0.18 0.19 0.75 -0.75 4.32 4.70 1oqkA16 LYS 56 HB2 0.34 0.03 0.10 -0.04 1.87 2.30 1oqkA16 LYS 56 HB3 0.34 0.07 -0.03 -0.04 1.79 2.13 1oqkA16 LYS 56 HG2 0.19 0.00 -0.14 -0.04 1.46 1.47 1oqkA16 LYS 56 HG3 0.11 -0.26 -0.40 -0.04 1.46 0.87 1oqkA16 LYS 56 HD2 0.08 0.25 -0.14 -0.04 1.69 1.84 1oqkA16 LYS 56 HD3 0.07 0.02 -0.75 -0.04 1.68 0.99 1oqkA16 LYS 56 HE2 0.08 -0.07 -0.07 -0.04 2.99 2.90 1oqkA16 LYS 56 HE3 0.16 -0.02 -0.09 -0.04 2.99 3.00 1oqkA16 GLY 57 H 0.05 0.06 -0.22 -0.55 8.43 7.78 1oqkA16 GLY 57 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1oqkA16 GLY 57 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1oqkA16 ILE 58 H 0.00 -0.08 -0.91 -0.55 8.25 6.72 1oqkA16 ILE 58 HA -0.04 0.23 0.44 -0.75 4.18 4.05 1oqkA16 ILE 58 HB -0.06 -0.15 0.07 -0.04 1.89 1.71 1oqkA16 ILE 58 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.34 1oqkA16 ILE 58 HG13 -0.03 0.36 -0.03 -0.04 1.21 1.46 1oqkA16 ILE 58 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.81 1oqkA16 ILE 58 HD13 -0.03 -0.01 -0.28 -0.04 0.88 0.52 1oqkA16 ALA 59 H -0.07 0.49 -0.32 -0.55 8.40 7.96 1oqkA16 ALA 59 HA -0.02 0.38 1.06 -0.75 4.34 5.00 1oqkA16 ALA 59 HB3 0.15 0.02 0.06 -0.04 1.41 1.59 1oqkA16 VAL 60 H -0.07 0.42 0.24 -0.55 8.24 8.28 1oqkA16 VAL 60 HA -0.37 -0.14 0.93 -0.75 4.13 3.79 1oqkA16 VAL 60 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 1oqkA16 VAL 60 HG13 0.01 0.02 0.14 -0.04 0.97 1.09 1oqkA16 VAL 60 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1oqkA16 PHE 61 H -0.54 0.73 0.54 -0.55 8.34 8.52 1oqkA16 PHE 61 HA 0.09 0.09 0.87 -0.75 4.62 4.90 1oqkA16 PHE 61 HB2 -0.24 0.08 -0.09 -0.04 3.15 2.87 1oqkA16 PHE 61 HB3 -0.07 -0.07 -0.11 -0.04 3.06 2.76 1oqkA16 PHE 61 HD2 -0.04 -0.05 -0.27 -0.04 7.28 6.88 1oqkA16 PHE 61 HE2 0.28 -0.06 -0.06 -0.04 7.38 7.49 1oqkA16 PHE 61 HZ 0.13 -0.03 -0.06 -0.04 7.32 7.32 1oqkA16 HIS 62 H 0.26 0.48 0.34 -0.55 8.41 8.95 1oqkA16 HIS 62 HA 0.26 0.05 1.11 -0.75 4.63 5.29 1oqkA16 HIS 62 HB2 0.04 -0.06 0.12 -0.04 3.26 3.32 1oqkA16 HIS 62 HB3 0.09 0.28 0.16 -0.04 3.20 3.69 1oqkA16 HIS 62 HD2 0.04 -0.10 -0.23 -0.04 6.97 6.64 1oqkA16 HIS 62 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 1oqkA16 PHE 63 H 0.52 0.26 0.08 -0.55 8.34 8.65 1oqkA16 PHE 63 HA 0.03 0.23 1.16 -0.75 4.62 5.30 1oqkA16 PHE 63 HB2 0.02 -0.11 0.03 -0.04 3.15 3.06 1oqkA16 PHE 63 HB3 -0.01 0.12 -0.01 -0.04 3.06 3.12 1oqkA16 PHE 63 HD2 0.02 0.00 -0.21 -0.04 7.28 7.06 1oqkA16 PHE 63 HE2 0.18 0.01 -0.16 -0.04 7.38 7.36 1oqkA16 PHE 63 HZ -0.17 -0.00 -0.14 -0.04 7.32 6.97 1oqkA16 ARG 64 H 0.10 0.69 0.31 -0.55 8.46 9.00 1oqkA16 ARG 64 HA 0.08 0.24 1.08 -0.75 4.34 4.99 1oqkA16 ARG 64 HB2 0.03 -0.07 0.14 -0.04 1.90 1.96 1oqkA16 ARG 64 HB3 0.04 0.04 -0.00 -0.04 1.80 1.84 1oqkA16 ARG 64 HG2 0.04 -0.02 -0.22 -0.04 1.67 1.43 1oqkA16 ARG 64 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.59 1oqkA16 ARG 64 HD2 0.07 0.08 -0.00 -0.04 3.22 3.32 1oqkA16 ARG 64 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.11 1oqkA16 THR 65 H 0.05 0.66 0.29 -0.55 8.28 8.73 1oqkA16 THR 65 HA 0.03 0.21 0.91 -0.75 4.39 4.79 1oqkA16 THR 65 HB 0.02 -0.10 0.16 -0.04 4.32 4.36 1oqkA16 THR 65 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1oqkA16 PRO 66 HA 0.03 0.10 0.35 -0.51 4.44 4.41 1oqkA16 PRO 66 HB2 0.04 0.06 -0.03 -0.04 2.28 2.31 1oqkA16 PRO 66 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1oqkA16 PRO 66 HG2 0.08 -0.00 0.06 -0.04 2.03 2.12 1oqkA16 PRO 66 HG3 0.05 0.13 0.10 -0.04 2.03 2.27 1oqkA16 PRO 66 HD2 0.05 0.06 0.26 -0.04 3.68 4.01 1oqkA16 PRO 66 HD3 0.04 0.20 0.26 -0.04 3.65 4.11 1oqkA16 GLN 67 H 0.06 0.02 -0.52 -0.55 8.47 7.48 1oqkA16 GLN 67 HA 0.04 0.11 0.38 -0.75 4.36 4.13 1oqkA16 GLN 67 HB2 0.08 -0.01 0.02 -0.04 2.15 2.20 1oqkA16 GLN 67 HB3 0.06 -0.06 -0.07 -0.04 2.02 1.91 1oqkA16 GLN 67 HG2 0.03 0.05 -0.13 -0.04 2.40 2.31 1oqkA16 GLN 67 HG3 0.04 0.01 0.06 -0.04 2.39 2.46 1oqkA16 GLN 67 HE21 0.03 0.02 -0.15 -0.04 6.97 6.83 1oqkA16 GLN 67 HE22 0.04 -0.00 -0.06 -0.04 7.69 7.63 1oqkA16 GLY 68 H 0.03 0.50 -0.35 -0.55 8.43 8.06 1oqkA16 GLY 68 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1oqkA16 GLY 68 HA3 0.02 0.17 0.84 -0.51 4.01 4.54 1oqkA16 GLU 69 H 0.03 0.26 0.24 -0.55 8.60 8.58 1oqkA16 GLU 69 HA 0.03 0.25 0.93 -0.75 4.29 4.75 1oqkA16 GLU 69 HB2 0.02 -0.10 -0.00 -0.04 2.09 1.96 1oqkA16 GLU 69 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1oqkA16 GLU 69 HG2 0.02 -0.08 -0.49 -0.04 2.34 1.76 1oqkA16 GLU 69 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.19 1oqkA16 LEU 70 H 0.04 0.22 0.13 -0.55 8.37 8.22 1oqkA16 LEU 70 HA 0.08 0.22 1.10 -0.75 4.35 5.00 1oqkA16 LEU 70 HB2 0.05 0.00 -0.08 -0.04 1.64 1.56 1oqkA16 LEU 70 HB3 0.06 -0.02 0.15 -0.04 1.64 1.79 1oqkA16 LEU 70 HG 0.09 0.03 -0.02 -0.04 1.64 1.71 1oqkA16 LEU 70 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1oqkA16 LEU 70 HD23 0.18 0.04 -0.33 -0.04 0.89 0.75 1oqkA16 VAL 71 H 0.14 0.81 0.35 -0.55 8.24 8.99 1oqkA16 VAL 71 HA 0.07 0.18 0.92 -0.75 4.13 4.54 1oqkA16 VAL 71 HB 0.16 -0.06 0.11 -0.04 2.12 2.30 1oqkA16 VAL 71 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 1oqkA16 VAL 71 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1oqkA16 GLU 72 H 0.03 0.25 0.24 -0.55 8.60 8.58 1oqkA16 GLU 72 HA -0.25 0.14 1.04 -0.75 4.29 4.46 1oqkA16 GLU 72 HB2 -0.48 -0.01 -0.01 -0.04 2.09 1.55 1oqkA16 GLU 72 HB3 0.04 0.06 -0.14 -0.04 1.99 1.91 1oqkA16 GLU 72 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1oqkA16 GLU 72 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.19 1oqkA16 ILE 73 H -0.21 0.63 0.34 -0.55 8.25 8.46 1oqkA16 ILE 73 HA -0.06 0.10 0.81 -0.75 4.18 4.28 1oqkA16 ILE 73 HB 0.51 0.04 0.09 -0.04 1.89 2.49 1oqkA16 ILE 73 HG12 0.22 -0.16 -0.66 -0.04 1.49 0.85 1oqkA16 ILE 73 HG13 0.08 -0.01 -0.13 -0.04 1.21 1.11 1oqkA16 ILE 73 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1oqkA16 ILE 73 HD13 -0.04 0.01 0.10 -0.04 0.88 0.91 1oqkA16 ASP 74 H -0.13 0.24 0.09 -0.55 8.40 8.05 1oqkA16 ASP 74 HA -0.24 0.07 0.85 -0.75 4.63 4.56 1oqkA16 ASP 74 HB2 -0.09 0.09 0.17 -0.04 2.71 2.83 1oqkA16 ASP 74 HB3 -0.10 -0.16 0.09 -0.04 2.70 2.49 1oqkA16 GLY 75 H -0.48 0.32 0.03 -0.55 8.43 7.75 1oqkA16 GLY 75 HA2 -0.18 0.13 0.31 -0.51 4.01 3.76 1oqkA16 GLY 75 HA3 -0.28 0.26 0.37 -0.51 4.01 3.86 1oqkA16 ARG 76 H -0.13 -0.08 -0.62 -0.55 8.46 7.07 1oqkA16 ARG 76 HA -0.05 0.34 0.86 -0.75 4.34 4.73 1oqkA16 ARG 76 HB2 -0.06 -0.03 -0.18 -0.04 1.90 1.60 1oqkA16 ARG 76 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.58 1oqkA16 ARG 76 HG2 -0.04 0.04 -0.22 -0.04 1.67 1.41 1oqkA16 ARG 76 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1oqkA16 ARG 76 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 1oqkA16 ARG 76 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.13 1oqkA16 ALA 77 H -0.07 -0.06 -0.13 -0.55 8.40 7.59 1oqkA16 ALA 77 HA -0.03 0.24 0.81 -0.75 4.34 4.60 1oqkA16 ALA 77 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1oqkA16 LEU 78 H -0.06 0.28 -0.20 -0.55 8.37 7.85 1oqkA16 LEU 78 HA -0.03 0.22 0.84 -0.75 4.35 4.63 1oqkA16 LEU 78 HB2 -0.06 0.15 0.11 -0.04 1.64 1.79 1oqkA16 LEU 78 HB3 -0.02 -0.03 0.16 -0.04 1.64 1.70 1oqkA16 LEU 78 HG -0.04 -0.07 0.02 -0.04 1.64 1.50 1oqkA16 LEU 78 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 1oqkA16 LEU 78 HD23 -0.05 0.03 -0.25 -0.04 0.89 0.57 1oqkA16 VAL 79 H -0.02 0.14 -0.37 -0.55 8.24 7.44 1oqkA16 VAL 79 HA -0.00 0.06 0.41 -0.75 4.13 3.85 1oqkA16 VAL 79 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 1oqkA16 VAL 79 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 1oqkA16 VAL 79 HG23 -0.02 0.07 0.05 -0.04 0.95 1.01 1oqkA16 ALA 80 H 0.02 0.14 0.20 -0.55 8.40 8.22 1oqkA16 ALA 80 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1oqkA16 ALA 80 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1oqkA16 ARG 81 H 0.00 0.18 0.28 -0.55 8.46 8.37 1oqkA16 ARG 81 HA 0.00 0.25 0.93 -0.75 4.34 4.77 1oqkA16 ARG 81 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1oqkA16 ARG 81 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1oqkA16 ARG 81 HG2 0.00 0.03 -0.13 -0.04 1.67 1.53 1oqkA16 ARG 81 HG3 -0.00 0.35 -0.23 -0.04 1.67 1.75 1oqkA16 ARG 81 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1oqkA16 ARG 81 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1oqkA16 PRO 82 HA 0.00 0.02 0.35 -0.51 4.44 4.30 1oqkA16 PRO 82 HB2 0.00 0.08 0.07 -0.04 2.28 2.39 1oqkA16 PRO 82 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1oqkA16 PRO 82 HG2 0.00 0.07 -0.06 -0.04 2.03 2.00 1oqkA16 PRO 82 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1oqkA16 PRO 82 HD2 0.00 0.12 0.15 -0.04 3.68 3.92 1oqkA16 PRO 82 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 1oqkA16 GLU 83 H 0.00 0.04 -0.67 -0.55 8.60 7.42 1oqkA16 GLU 83 HA -0.00 0.09 0.35 -0.75 4.29 3.97 1oqkA16 GLU 83 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 1oqkA16 GLU 83 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.99 1oqkA16 GLU 83 HG2 -0.00 -0.08 -0.01 -0.04 2.34 2.21 1oqkA16 GLU 83 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1oqkA16 GLU 84 H -0.00 0.03 -0.19 -0.55 8.60 7.90 1oqkA16 GLU 84 HA -0.00 0.22 0.87 -0.75 4.29 4.63 1oqkA16 GLU 84 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.15 1oqkA16 GLU 84 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 1oqkA16 GLU 84 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.28 1oqkA16 GLU 84 HG3 -0.00 -0.09 -0.13 -0.04 2.34 2.07 1oqkA16 ARG 85 H -0.00 0.09 0.01 -0.55 8.46 8.01 1oqkA16 ARG 85 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1oqkA16 ARG 85 HB2 -0.00 0.35 0.33 -0.04 1.90 2.53 1oqkA16 ARG 85 HB3 -0.00 -0.08 -0.16 -0.04 1.80 1.52 1oqkA16 ARG 85 HG2 0.00 0.00 -0.27 -0.04 1.67 1.36 1oqkA16 ARG 85 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1oqkA16 ARG 85 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1oqkA16 ARG 85 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1oqkA16 ILE 86 H 0.00 0.16 0.01 -0.55 8.25 7.87 1oqkA16 ILE 86 HA 0.00 0.25 0.59 -0.75 4.18 4.27 1oqkA16 ILE 86 HB 0.01 0.01 0.03 -0.04 1.89 1.90 1oqkA16 ILE 86 HG12 0.01 0.10 -0.61 -0.04 1.49 0.94 1oqkA16 ILE 86 HG13 0.00 -0.08 -0.35 -0.04 1.21 0.74 1oqkA16 ILE 86 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1oqkA16 ILE 86 HD13 0.01 0.04 -0.14 -0.04 0.88 0.74