============================================================================= 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 -14.839 -7.408 -9.861 -99.200 -91.000 HIS 16 0.900 11.906 9.172 0.778 -99.200 -91.000 PHE 53 1.000 1.283 -0.892 2.509 -99.200 -91.000 HIS 54 0.900 -1.095 -2.728 9.774 -99.200 -91.000 PHE 55 1.000 -3.591 -2.488 1.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA11 ARG 9 H 0.04 0.15 -0.01 -0.55 8.46 8.09 1oqkA11 ARG 9 HA -0.03 -0.04 0.20 -0.75 4.34 3.71 1oqkA11 ARG 9 HB2 0.03 0.04 -0.14 -0.04 1.90 1.78 1oqkA11 ARG 9 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1oqkA11 ARG 9 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 1oqkA11 ARG 9 HG3 0.06 -0.02 0.03 -0.04 1.67 1.70 1oqkA11 ARG 9 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1oqkA11 ARG 9 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 1oqkA11 HIS 10 H 0.02 0.22 0.08 -0.55 8.41 8.18 1oqkA11 HIS 10 HA -0.00 0.21 0.93 -0.75 4.63 5.01 1oqkA11 HIS 10 HB2 -0.00 -0.00 0.07 -0.04 3.26 3.29 1oqkA11 HIS 10 HB3 -0.00 0.01 0.02 -0.04 3.20 3.19 1oqkA11 HIS 10 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.91 1oqkA11 HIS 10 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.65 1oqkA11 GLU 11 H 0.05 0.19 0.08 -0.55 8.60 8.37 1oqkA11 GLU 11 HA 0.01 0.05 0.40 -0.75 4.29 4.00 1oqkA11 GLU 11 HB2 0.04 0.06 0.19 -0.04 2.09 2.34 1oqkA11 GLU 11 HB3 0.02 0.02 0.07 -0.04 1.99 2.05 1oqkA11 GLU 11 HG2 0.05 -0.07 -0.22 -0.04 2.34 2.07 1oqkA11 GLU 11 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 1oqkA11 LEU 12 H 0.03 0.36 0.47 -0.55 8.37 8.68 1oqkA11 LEU 12 HA -0.01 0.06 0.25 -0.75 4.35 3.89 1oqkA11 LEU 12 HB2 -0.04 0.25 -0.02 -0.04 1.64 1.79 1oqkA11 LEU 12 HB3 -0.02 -0.08 -0.19 -0.04 1.64 1.31 1oqkA11 LEU 12 HG -0.07 -0.06 -0.20 -0.04 1.64 1.28 1oqkA11 LEU 12 HD13 -0.15 0.00 0.00 -0.04 0.93 0.75 1oqkA11 LEU 12 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 1oqkA11 ILE 13 H 0.02 -0.03 0.23 -0.55 8.25 7.92 1oqkA11 ILE 13 HA 0.03 -0.00 0.35 -0.75 4.18 3.81 1oqkA11 ILE 13 HB 0.02 0.00 0.13 -0.04 1.89 2.00 1oqkA11 ILE 13 HG12 0.01 0.17 0.14 -0.04 1.49 1.77 1oqkA11 ILE 13 HG13 0.02 -0.13 -0.18 -0.04 1.21 0.89 1oqkA11 ILE 13 HG23 0.01 0.03 0.03 -0.04 0.93 0.96 1oqkA11 ILE 13 HD13 0.02 -0.04 0.07 -0.04 0.88 0.89 1oqkA11 GLY 14 H 0.02 0.22 0.26 -0.55 8.43 8.38 1oqkA11 GLY 14 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1oqkA11 GLY 14 HA3 0.00 0.18 0.85 -0.51 4.01 4.53 1oqkA11 LEU 15 H 0.06 0.05 0.08 -0.55 8.37 8.01 1oqkA11 LEU 15 HA 0.06 0.20 1.01 -0.75 4.35 4.86 1oqkA11 LEU 15 HB2 0.17 -0.02 0.00 -0.04 1.64 1.74 1oqkA11 LEU 15 HB3 0.15 0.07 0.11 -0.04 1.64 1.92 1oqkA11 LEU 15 HG 0.04 0.14 -0.22 -0.04 1.64 1.56 1oqkA11 LEU 15 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 1oqkA11 LEU 15 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1oqkA11 SER 16 H 0.08 0.50 0.39 -0.55 8.46 8.88 1oqkA11 SER 16 HA 0.00 0.11 1.01 -0.75 4.49 4.86 1oqkA11 SER 16 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1oqkA11 SER 16 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1oqkA11 VAL 17 H -0.10 0.82 0.42 -0.55 8.24 8.83 1oqkA11 VAL 17 HA -0.30 0.21 0.91 -0.75 4.13 4.20 1oqkA11 VAL 17 HB -0.99 -0.01 -0.31 -0.04 2.12 0.76 1oqkA11 VAL 17 HG13 -0.31 -0.02 -0.28 -0.04 0.97 0.31 1oqkA11 VAL 17 HG23 -1.24 0.00 -0.32 -0.04 0.95 -0.65 1oqkA11 ARG 18 H -0.15 0.71 0.31 -0.55 8.46 8.78 1oqkA11 ARG 18 HA -0.09 0.05 1.05 -0.75 4.34 4.60 1oqkA11 ARG 18 HB2 -0.01 0.07 -0.05 -0.04 1.90 1.87 1oqkA11 ARG 18 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 1oqkA11 ARG 18 HG2 0.04 0.18 0.16 -0.04 1.67 2.01 1oqkA11 ARG 18 HG3 0.03 -0.11 0.05 -0.04 1.67 1.60 1oqkA11 ARG 18 HD2 0.05 0.03 -0.07 -0.04 3.22 3.18 1oqkA11 ARG 18 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 1oqkA11 ILE 19 H -0.06 0.25 -0.01 -0.55 8.25 7.89 1oqkA11 ILE 19 HA 0.05 0.12 0.83 -0.75 4.18 4.43 1oqkA11 ILE 19 HB -0.02 0.32 0.09 -0.04 1.89 2.25 1oqkA11 ILE 19 HG12 -0.05 0.00 -0.12 -0.04 1.49 1.28 1oqkA11 ILE 19 HG13 0.01 -0.04 -0.23 -0.04 1.21 0.91 1oqkA11 ILE 19 HG23 0.05 -0.03 -0.32 -0.04 0.93 0.59 1oqkA11 ILE 19 HD13 -0.19 0.01 -0.20 -0.04 0.88 0.46 1oqkA11 ALA 20 H -0.04 0.45 0.30 -0.55 8.40 8.56 1oqkA11 ALA 20 HA -0.00 0.13 0.63 -0.75 4.34 4.35 1oqkA11 ALA 20 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1oqkA11 ARG 21 H -0.03 0.19 0.24 -0.55 8.46 8.30 1oqkA11 ARG 21 HA 0.00 0.21 0.97 -0.75 4.34 4.77 1oqkA11 ARG 21 HB2 -0.02 -0.14 0.15 -0.04 1.90 1.85 1oqkA11 ARG 21 HB3 -0.00 0.10 0.02 -0.04 1.80 1.89 1oqkA11 ARG 21 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 1oqkA11 ARG 21 HG3 0.00 0.09 -0.02 -0.04 1.67 1.70 1oqkA11 ARG 21 HD2 -0.00 -0.16 -0.47 -0.04 3.22 2.55 1oqkA11 ARG 21 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1oqkA11 SER 22 H 0.02 0.23 0.18 -0.55 8.46 8.34 1oqkA11 SER 22 HA 0.05 0.22 0.91 -0.75 4.49 4.92 1oqkA11 SER 22 HB2 0.04 0.11 -0.30 -0.04 3.95 3.76 1oqkA11 SER 22 HB3 0.04 0.02 -0.08 -0.04 3.93 3.87 1oqkA11 VAL 23 H 0.08 0.14 0.07 -0.55 8.24 7.98 1oqkA11 VAL 23 HA 0.05 0.16 0.52 -0.75 4.13 4.10 1oqkA11 VAL 23 HB 0.09 0.02 0.01 -0.04 2.12 2.20 1oqkA11 VAL 23 HG13 0.18 -0.03 -0.01 -0.04 0.97 1.06 1oqkA11 VAL 23 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 1oqkA11 HIS 24 H 0.18 0.07 -0.06 -0.55 8.41 8.06 1oqkA11 HIS 24 HA 0.00 0.27 0.98 -0.75 4.63 5.12 1oqkA11 HIS 24 HB2 0.00 0.00 0.10 -0.04 3.26 3.33 1oqkA11 HIS 24 HB3 0.00 -0.09 0.05 -0.04 3.20 3.12 1oqkA11 HIS 24 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1oqkA11 HIS 24 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 1oqkA11 ARG 25 H 0.00 0.25 0.15 -0.55 8.46 8.31 1oqkA11 ARG 25 HA 0.02 0.11 0.42 -0.75 4.34 4.14 1oqkA11 ARG 25 HB2 0.01 0.08 0.07 -0.04 1.90 2.02 1oqkA11 ARG 25 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 1oqkA11 ARG 25 HG2 -0.00 -0.09 0.13 -0.04 1.67 1.67 1oqkA11 ARG 25 HG3 0.02 0.06 -0.13 -0.04 1.67 1.57 1oqkA11 ARG 25 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1oqkA11 ARG 25 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 1oqkA11 ASP 26 H 0.08 -0.01 -0.29 -0.55 8.40 7.64 1oqkA11 ASP 26 HA 0.02 0.15 0.41 -0.75 4.63 4.46 1oqkA11 ASP 26 HB2 0.06 -0.06 0.00 -0.04 2.71 2.68 1oqkA11 ASP 26 HB3 0.03 0.07 0.05 -0.04 2.70 2.80 1oqkA11 ILE 27 H 0.06 0.06 -0.41 -0.55 8.25 7.42 1oqkA11 ILE 27 HA 0.00 0.23 0.83 -0.75 4.18 4.49 1oqkA11 ILE 27 HB 0.04 -0.07 0.06 -0.04 1.89 1.88 1oqkA11 ILE 27 HG12 0.01 -0.16 -0.12 -0.04 1.49 1.19 1oqkA11 ILE 27 HG13 -0.03 -0.07 0.04 -0.04 1.21 1.11 1oqkA11 ILE 27 HG23 -0.01 0.02 0.09 -0.04 0.93 0.99 1oqkA11 ILE 27 HD13 -0.02 0.08 -0.04 -0.04 0.88 0.85 1oqkA11 GLN 28 H 0.04 0.19 -0.00 -0.55 8.47 8.14 1oqkA11 GLN 28 HA 0.02 -0.06 0.28 -0.75 4.36 3.85 1oqkA11 GLN 28 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.07 1oqkA11 GLN 28 HB3 0.02 0.08 0.14 -0.04 2.02 2.21 1oqkA11 GLN 28 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1oqkA11 GLN 28 HG3 0.01 0.12 -0.17 -0.04 2.39 2.31 1oqkA11 GLN 28 HE21 0.01 0.04 0.06 -0.04 6.97 7.04 1oqkA11 GLN 28 HE22 0.01 -0.12 0.22 -0.04 7.69 7.75 1oqkA11 GLY 29 H 0.01 0.19 0.07 -0.55 8.43 8.15 1oqkA11 GLY 29 HA2 0.00 0.08 0.41 -0.51 4.01 3.99 1oqkA11 GLY 29 HA3 0.00 0.00 0.41 -0.51 4.01 3.91 1oqkA11 ILE 30 H -0.01 0.26 -0.53 -0.55 8.25 7.42 1oqkA11 ILE 30 HA -0.02 0.07 0.94 -0.75 4.18 4.42 1oqkA11 ILE 30 HB -0.02 0.16 0.16 -0.04 1.89 2.15 1oqkA11 ILE 30 HG12 -0.01 -0.07 -0.11 -0.04 1.49 1.26 1oqkA11 ILE 30 HG13 -0.00 0.27 -0.39 -0.04 1.21 1.04 1oqkA11 ILE 30 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1oqkA11 ILE 30 HD13 -0.01 -0.05 0.10 -0.04 0.88 0.88 1oqkA11 SER 31 H -0.03 0.15 0.19 -0.55 8.46 8.22 1oqkA11 SER 31 HA -0.08 0.04 0.95 -0.75 4.49 4.65 1oqkA11 SER 31 HB2 -0.05 0.05 0.23 -0.04 3.95 4.14 1oqkA11 SER 31 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 1oqkA11 GLY 32 H -0.10 0.81 0.44 -0.55 8.43 9.03 1oqkA11 GLY 32 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.76 1oqkA11 GLY 32 HA3 -0.07 0.10 0.43 -0.51 4.01 3.97 1oqkA11 ARG 33 H -0.05 0.09 -0.00 -0.55 8.46 7.95 1oqkA11 ARG 33 HA -0.04 0.09 0.97 -0.75 4.34 4.61 1oqkA11 ARG 33 HB2 -0.02 -0.18 -0.53 -0.04 1.90 1.12 1oqkA11 ARG 33 HB3 -0.01 0.51 0.44 -0.04 1.80 2.70 1oqkA11 ARG 33 HG2 -0.01 -0.19 0.12 -0.04 1.67 1.55 1oqkA11 ARG 33 HG3 -0.00 0.08 0.03 -0.04 1.67 1.73 1oqkA11 ARG 33 HD2 -0.03 -0.16 -0.59 -0.04 3.22 2.40 1oqkA11 ARG 33 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 1oqkA11 VAL 34 H 0.01 0.37 0.41 -0.55 8.24 8.48 1oqkA11 VAL 34 HA -0.01 0.20 0.99 -0.75 4.13 4.55 1oqkA11 VAL 34 HB 0.15 0.05 -0.05 -0.04 2.12 2.23 1oqkA11 VAL 34 HG13 0.07 0.11 0.11 -0.04 0.97 1.22 1oqkA11 VAL 34 HG23 0.09 0.01 -0.13 -0.04 0.95 0.89 1oqkA11 VAL 35 H 0.01 0.35 0.36 -0.55 8.24 8.41 1oqkA11 VAL 35 HA 0.01 0.14 0.87 -0.75 4.13 4.39 1oqkA11 VAL 35 HB -0.01 -0.04 -0.47 -0.04 2.12 1.55 1oqkA11 VAL 35 HG13 -0.01 0.06 -0.18 -0.04 0.97 0.80 1oqkA11 VAL 35 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 1oqkA11 ASP 36 H 0.00 0.49 0.39 -0.55 8.40 8.73 1oqkA11 ASP 36 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1oqkA11 ASP 36 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1oqkA11 ASP 36 HB3 0.01 0.12 -0.20 -0.04 2.70 2.59 1oqkA11 GLU 37 H 0.02 0.21 0.18 -0.55 8.60 8.46 1oqkA11 GLU 37 HA 0.03 0.16 1.08 -0.75 4.29 4.81 1oqkA11 GLU 37 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 1oqkA11 GLU 37 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1oqkA11 GLU 37 HG2 0.05 0.05 -0.23 -0.04 2.34 2.17 1oqkA11 GLU 37 HG3 0.09 0.03 0.06 -0.04 2.34 2.48 1oqkA11 THR 38 H 0.03 0.63 0.39 -0.55 8.28 8.79 1oqkA11 THR 38 HA 0.02 0.19 0.99 -0.75 4.39 4.84 1oqkA11 THR 38 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1oqkA11 THR 38 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 1oqkA11 ARG 39 H 0.02 0.17 0.17 -0.55 8.46 8.26 1oqkA11 ARG 39 HA 0.02 0.14 0.40 -0.75 4.34 4.15 1oqkA11 ARG 39 HB2 0.01 0.02 0.17 -0.04 1.90 2.07 1oqkA11 ARG 39 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1oqkA11 ARG 39 HG2 0.01 0.01 -0.12 -0.04 1.67 1.53 1oqkA11 ARG 39 HG3 0.01 0.14 0.20 -0.04 1.67 1.99 1oqkA11 ARG 39 HD2 0.01 -0.19 0.04 -0.04 3.22 3.04 1oqkA11 ARG 39 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1oqkA11 ASN 40 H 0.02 -0.06 -0.43 -0.55 8.53 7.51 1oqkA11 ASN 40 HA 0.03 0.26 0.72 -0.75 4.76 5.01 1oqkA11 ASN 40 HB2 0.02 -0.01 0.16 -0.04 2.88 3.00 1oqkA11 ASN 40 HB3 0.02 0.06 -0.16 -0.04 2.79 2.67 1oqkA11 ASN 40 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 1oqkA11 ASN 40 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 1oqkA11 THR 41 H 0.03 0.40 -0.06 -0.55 8.28 8.10 1oqkA11 THR 41 HA 0.02 -0.10 0.68 -0.75 4.39 4.24 1oqkA11 THR 41 HB -0.01 0.03 0.04 -0.04 4.32 4.35 1oqkA11 THR 41 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.04 1oqkA11 LEU 42 H -0.01 0.42 0.29 -0.55 8.37 8.53 1oqkA11 LEU 42 HA 0.00 0.08 0.98 -0.75 4.35 4.66 1oqkA11 LEU 42 HB2 -0.07 0.15 0.03 -0.04 1.64 1.71 1oqkA11 LEU 42 HB3 -0.10 0.04 -0.04 -0.04 1.64 1.49 1oqkA11 LEU 42 HG 0.09 -0.14 -0.41 -0.04 1.64 1.13 1oqkA11 LEU 42 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1oqkA11 LEU 42 HD23 0.09 0.02 0.14 -0.04 0.89 1.09 1oqkA11 ARG 43 H -0.02 0.51 0.26 -0.55 8.46 8.66 1oqkA11 ARG 43 HA -0.04 0.16 1.13 -0.75 4.34 4.84 1oqkA11 ARG 43 HB2 -0.01 -0.03 -0.10 -0.04 1.90 1.72 1oqkA11 ARG 43 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.75 1oqkA11 ARG 43 HG2 -0.02 0.05 -0.26 -0.04 1.67 1.41 1oqkA11 ARG 43 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.50 1oqkA11 ARG 43 HD2 -0.01 -0.03 -0.14 -0.04 3.22 3.00 1oqkA11 ARG 43 HD3 -0.01 0.04 -0.15 -0.04 3.22 3.06 1oqkA11 ILE 44 H -0.05 0.76 0.41 -0.55 8.25 8.82 1oqkA11 ILE 44 HA -0.05 0.04 0.93 -0.75 4.18 4.34 1oqkA11 ILE 44 HB -0.06 0.12 0.12 -0.04 1.89 2.02 1oqkA11 ILE 44 HG12 -0.16 0.08 -0.16 -0.04 1.49 1.22 1oqkA11 ILE 44 HG13 -0.13 -0.12 -0.27 -0.04 1.21 0.65 1oqkA11 ILE 44 HG23 -0.06 -0.10 -0.21 -0.04 0.93 0.51 1oqkA11 ILE 44 HD13 -0.14 -0.02 -0.29 -0.04 0.88 0.39 1oqkA11 GLU 45 H -0.02 0.01 -0.79 -0.55 8.60 7.26 1oqkA11 GLU 45 HA -0.02 0.25 1.02 -0.75 4.29 4.79 1oqkA11 GLU 45 HB2 -0.01 -0.05 -0.19 -0.04 2.09 1.80 1oqkA11 GLU 45 HB3 -0.00 0.14 -0.04 -0.04 1.99 2.04 1oqkA11 GLU 45 HG2 -0.01 -0.10 -0.39 -0.04 2.34 1.80 1oqkA11 GLU 45 HG3 -0.01 0.21 -0.01 -0.04 2.34 2.49 1oqkA11 MET 46 H -0.01 0.71 0.24 -0.55 8.47 8.86 1oqkA11 MET 46 HA -0.01 0.17 0.98 -0.75 4.52 4.91 1oqkA11 MET 46 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1oqkA11 MET 46 HB3 -0.02 0.00 0.00 -0.04 2.03 1.98 1oqkA11 MET 46 HG2 -0.01 0.19 0.17 -0.04 2.63 2.93 1oqkA11 MET 46 HG3 -0.01 -0.09 0.04 -0.04 2.56 2.46 1oqkA11 MET 46 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.88 1oqkA11 ASP 47 H -0.00 0.23 0.17 -0.55 8.40 8.26 1oqkA11 ASP 47 HA -0.01 0.10 0.35 -0.75 4.63 4.33 1oqkA11 ASP 47 HB2 -0.01 0.04 0.18 -0.04 2.71 2.88 1oqkA11 ASP 47 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73 1oqkA11 ASP 48 H -0.01 -0.05 -0.68 -0.55 8.40 7.12 1oqkA11 ASP 48 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1oqkA11 ASP 48 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1oqkA11 ASP 48 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.58 1oqkA11 GLY 49 H -0.01 0.65 -0.32 -0.55 8.43 8.20 1oqkA11 GLY 49 HA2 -0.01 -0.00 0.25 -0.51 4.01 3.74 1oqkA11 GLY 49 HA3 -0.01 0.15 0.80 -0.51 4.01 4.45 1oqkA11 ARG 50 H -0.01 0.12 0.11 -0.55 8.46 8.12 1oqkA11 ARG 50 HA -0.01 0.25 0.89 -0.75 4.34 4.72 1oqkA11 ARG 50 HB2 -0.01 -0.10 0.05 -0.04 1.90 1.79 1oqkA11 ARG 50 HB3 -0.01 0.03 0.02 -0.04 1.80 1.79 1oqkA11 ARG 50 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.57 1oqkA11 ARG 50 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 1oqkA11 ARG 50 HD2 -0.01 0.01 -0.85 -0.04 3.22 2.34 1oqkA11 ARG 50 HD3 -0.01 -0.11 -0.29 -0.04 3.22 2.77 1oqkA11 GLU 51 H -0.01 0.24 0.18 -0.55 8.60 8.46 1oqkA11 GLU 51 HA -0.02 0.28 0.93 -0.75 4.29 4.72 1oqkA11 GLU 51 HB2 -0.01 -0.03 -0.00 -0.04 2.09 2.01 1oqkA11 GLU 51 HB3 -0.01 0.00 -0.06 -0.04 1.99 1.87 1oqkA11 GLU 51 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 1oqkA11 GLU 51 HG3 -0.01 -0.06 -0.81 -0.04 2.34 1.42 1oqkA11 ILE 52 H -0.03 0.91 0.38 -0.55 8.25 8.96 1oqkA11 ILE 52 HA -0.02 0.12 0.82 -0.75 4.18 4.34 1oqkA11 ILE 52 HB -0.02 0.01 -0.09 -0.04 1.89 1.74 1oqkA11 ILE 52 HG12 -0.03 0.03 0.02 -0.04 1.49 1.48 1oqkA11 ILE 52 HG13 -0.03 0.22 0.03 -0.04 1.21 1.38 1oqkA11 ILE 52 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1oqkA11 ILE 52 HD13 -0.02 -0.02 0.15 -0.04 0.88 0.95 1oqkA11 THR 53 H -0.03 0.15 0.19 -0.55 8.28 8.04 1oqkA11 THR 53 HA -0.04 0.10 1.02 -0.75 4.39 4.72 1oqkA11 THR 53 HB -0.03 0.01 0.08 -0.04 4.32 4.33 1oqkA11 THR 53 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1oqkA11 VAL 54 H -0.04 0.70 0.36 -0.55 8.24 8.70 1oqkA11 VAL 54 HA -0.04 0.15 0.70 -0.75 4.13 4.19 1oqkA11 VAL 54 HB -0.11 -0.07 -0.09 -0.04 2.12 1.82 1oqkA11 VAL 54 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 1oqkA11 VAL 54 HG23 -0.08 0.07 -0.35 -0.04 0.95 0.55 1oqkA11 PRO 55 HA -0.01 0.03 0.60 -0.51 4.44 4.56 1oqkA11 PRO 55 HB2 0.00 -0.07 0.05 -0.04 2.28 2.22 1oqkA11 PRO 55 HB3 -0.06 0.09 0.12 -0.04 2.02 2.14 1oqkA11 PRO 55 HG2 -0.10 -0.04 0.09 -0.04 2.03 1.94 1oqkA11 PRO 55 HG3 -0.12 0.09 0.05 -0.04 2.03 2.00 1oqkA11 PRO 55 HD2 -0.01 0.09 0.19 -0.04 3.68 3.92 1oqkA11 PRO 55 HD3 -0.04 0.22 0.18 -0.04 3.65 3.96 1oqkA11 LYS 56 H 0.05 0.19 0.14 -0.55 8.42 8.24 1oqkA11 LYS 56 HA 0.18 0.18 0.72 -0.75 4.32 4.64 1oqkA11 LYS 56 HB2 0.20 0.04 0.03 -0.04 1.87 2.09 1oqkA11 LYS 56 HB3 0.18 0.02 -0.14 -0.04 1.79 1.81 1oqkA11 LYS 56 HG2 0.06 -0.17 -0.40 -0.04 1.46 0.91 1oqkA11 LYS 56 HG3 0.07 0.08 -0.44 -0.04 1.46 1.13 1oqkA11 LYS 56 HD2 0.10 0.00 -0.17 -0.04 1.69 1.58 1oqkA11 LYS 56 HD3 0.06 0.18 -0.13 -0.04 1.68 1.75 1oqkA11 LYS 56 HE2 0.18 -0.07 -0.09 -0.04 2.99 2.97 1oqkA11 LYS 56 HE3 0.10 0.00 -0.05 -0.04 2.99 3.00 1oqkA11 GLY 57 H 0.04 0.02 -0.11 -0.55 8.43 7.83 1oqkA11 GLY 57 HA2 0.03 0.08 0.35 -0.51 4.01 3.97 1oqkA11 GLY 57 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1oqkA11 ILE 58 H 0.05 -0.07 -0.73 -0.55 8.25 6.96 1oqkA11 ILE 58 HA 0.01 0.22 0.32 -0.75 4.18 3.98 1oqkA11 ILE 58 HB 0.04 -0.12 -0.00 -0.04 1.89 1.77 1oqkA11 ILE 58 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 1oqkA11 ILE 58 HG13 0.02 0.36 0.06 -0.04 1.21 1.61 1oqkA11 ILE 58 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1oqkA11 ILE 58 HD13 0.04 -0.02 -0.31 -0.04 0.88 0.55 1oqkA11 ALA 59 H 0.02 0.43 -0.38 -0.55 8.40 7.93 1oqkA11 ALA 59 HA 0.03 0.35 0.93 -0.75 4.34 4.89 1oqkA11 ALA 59 HB3 0.17 -0.01 0.05 -0.04 1.41 1.57 1oqkA11 VAL 60 H -0.05 0.33 0.17 -0.55 8.24 8.14 1oqkA11 VAL 60 HA -0.39 -0.12 0.92 -0.75 4.13 3.79 1oqkA11 VAL 60 HB -0.11 -0.07 0.14 -0.04 2.12 2.04 1oqkA11 VAL 60 HG13 -0.07 0.03 0.18 -0.04 0.97 1.07 1oqkA11 VAL 60 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.74 1oqkA11 PHE 61 H -0.70 0.74 0.50 -0.55 8.34 8.33 1oqkA11 PHE 61 HA -0.36 0.09 0.85 -0.75 4.62 4.45 1oqkA11 PHE 61 HB2 -0.32 0.04 -0.20 -0.04 3.15 2.63 1oqkA11 PHE 61 HB3 -0.18 0.00 -0.20 -0.04 3.06 2.64 1oqkA11 PHE 61 HD2 -0.12 -0.02 -0.40 -0.04 7.28 6.71 1oqkA11 PHE 61 HE2 0.30 -0.03 -0.11 -0.04 7.38 7.50 1oqkA11 PHE 61 HZ 0.12 -0.01 -0.12 -0.04 7.32 7.27 1oqkA11 HIS 62 H -0.08 0.48 0.34 -0.55 8.41 8.60 1oqkA11 HIS 62 HA 0.26 0.11 1.06 -0.75 4.63 5.31 1oqkA11 HIS 62 HB2 0.05 -0.06 0.10 -0.04 3.26 3.32 1oqkA11 HIS 62 HB3 0.10 0.30 0.19 -0.04 3.20 3.75 1oqkA11 HIS 62 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 1oqkA11 HIS 62 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.60 1oqkA11 PHE 63 H 0.60 0.26 0.12 -0.55 8.34 8.77 1oqkA11 PHE 63 HA 0.08 0.26 1.14 -0.75 4.62 5.34 1oqkA11 PHE 63 HB2 0.08 -0.12 0.02 -0.04 3.15 3.08 1oqkA11 PHE 63 HB3 0.05 0.12 0.07 -0.04 3.06 3.25 1oqkA11 PHE 63 HD2 0.11 -0.02 -0.22 -0.04 7.28 7.11 1oqkA11 PHE 63 HE2 0.27 0.00 -0.21 -0.04 7.38 7.41 1oqkA11 PHE 63 HZ 0.11 -0.00 -0.18 -0.04 7.32 7.21 1oqkA11 ARG 64 H 0.15 0.63 0.32 -0.55 8.46 9.00 1oqkA11 ARG 64 HA 0.10 0.35 1.12 -0.75 4.34 5.15 1oqkA11 ARG 64 HB2 0.05 -0.08 0.06 -0.04 1.90 1.89 1oqkA11 ARG 64 HB3 0.05 0.04 0.01 -0.04 1.80 1.86 1oqkA11 ARG 64 HG2 0.08 -0.05 -0.41 -0.04 1.67 1.24 1oqkA11 ARG 64 HG3 0.04 -0.01 -0.10 -0.04 1.67 1.56 1oqkA11 ARG 64 HD2 0.07 0.16 0.12 -0.04 3.22 3.52 1oqkA11 ARG 64 HD3 0.05 -0.04 -0.09 -0.04 3.22 3.11 1oqkA11 THR 65 H 0.06 0.54 0.31 -0.55 8.28 8.63 1oqkA11 THR 65 HA 0.05 0.27 1.06 -0.75 4.39 5.02 1oqkA11 THR 65 HB 0.03 -0.12 0.15 -0.04 4.32 4.33 1oqkA11 THR 65 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1oqkA11 PRO 66 HA 0.02 0.09 0.37 -0.51 4.44 4.41 1oqkA11 PRO 66 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1oqkA11 PRO 66 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1oqkA11 PRO 66 HG2 0.01 0.09 0.14 -0.04 2.03 2.23 1oqkA11 PRO 66 HG3 0.01 0.05 0.14 -0.04 2.03 2.19 1oqkA11 PRO 66 HD2 0.02 0.12 0.28 -0.04 3.68 4.05 1oqkA11 PRO 66 HD3 0.03 0.20 0.30 -0.04 3.65 4.14 1oqkA11 GLN 67 H 0.02 0.06 -0.36 -0.55 8.47 7.64 1oqkA11 GLN 67 HA 0.01 0.09 0.37 -0.75 4.36 4.07 1oqkA11 GLN 67 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 1oqkA11 GLN 67 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 1oqkA11 GLN 67 HG2 0.01 0.04 0.02 -0.04 2.40 2.42 1oqkA11 GLN 67 HG3 0.01 -0.06 0.02 -0.04 2.39 2.32 1oqkA11 GLN 67 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1oqkA11 GLN 67 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1oqkA11 GLY 68 H 0.02 0.57 -0.39 -0.55 8.43 8.08 1oqkA11 GLY 68 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 1oqkA11 GLY 68 HA3 0.01 0.17 0.86 -0.51 4.01 4.54 1oqkA11 GLU 69 H 0.03 0.19 0.24 -0.55 8.60 8.51 1oqkA11 GLU 69 HA 0.02 0.26 0.94 -0.75 4.29 4.75 1oqkA11 GLU 69 HB2 0.03 -0.10 0.02 -0.04 2.09 2.01 1oqkA11 GLU 69 HB3 0.02 0.03 -0.01 -0.04 1.99 2.00 1oqkA11 GLU 69 HG2 0.02 -0.10 -0.32 -0.04 2.34 1.90 1oqkA11 GLU 69 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 1oqkA11 LEU 70 H 0.02 0.21 0.11 -0.55 8.37 8.17 1oqkA11 LEU 70 HA 0.07 0.29 1.10 -0.75 4.35 5.05 1oqkA11 LEU 70 HB2 0.01 0.00 -0.09 -0.04 1.64 1.52 1oqkA11 LEU 70 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 1oqkA11 LEU 70 HG 0.02 0.04 0.01 -0.04 1.64 1.67 1oqkA11 LEU 70 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 1oqkA11 LEU 70 HD23 -0.06 0.05 -0.29 -0.04 0.89 0.55 1oqkA11 VAL 71 H 0.15 0.71 0.26 -0.55 8.24 8.82 1oqkA11 VAL 71 HA 0.07 0.17 0.83 -0.75 4.13 4.45 1oqkA11 VAL 71 HB 0.23 -0.10 0.08 -0.04 2.12 2.29 1oqkA11 VAL 71 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1oqkA11 VAL 71 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 1oqkA11 GLU 72 H 0.11 0.22 0.23 -0.55 8.60 8.61 1oqkA11 GLU 72 HA 0.45 0.18 1.03 -0.75 4.29 5.19 1oqkA11 GLU 72 HB2 0.07 0.06 -0.12 -0.04 2.09 2.07 1oqkA11 GLU 72 HB3 0.08 -0.00 0.07 -0.04 1.99 2.10 1oqkA11 GLU 72 HG2 0.11 -0.05 -0.26 -0.04 2.34 2.10 1oqkA11 GLU 72 HG3 0.40 0.00 -0.01 -0.04 2.34 2.69 1oqkA11 ILE 73 H 0.13 0.46 0.28 -0.55 8.25 8.56 1oqkA11 ILE 73 HA -0.01 0.09 0.76 -0.75 4.18 4.27 1oqkA11 ILE 73 HB 0.10 0.08 0.07 -0.04 1.89 2.09 1oqkA11 ILE 73 HG12 0.27 -0.14 -0.72 -0.04 1.49 0.86 1oqkA11 ILE 73 HG13 0.30 -0.02 -0.15 -0.04 1.21 1.30 1oqkA11 ILE 73 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1oqkA11 ILE 73 HD13 0.02 0.01 0.12 -0.04 0.88 0.98 1oqkA11 ASP 74 H -0.10 0.24 0.09 -0.55 8.40 8.08 1oqkA11 ASP 74 HA -0.23 0.10 0.93 -0.75 4.63 4.67 1oqkA11 ASP 74 HB2 -0.07 -0.20 0.09 -0.04 2.71 2.50 1oqkA11 ASP 74 HB3 -0.06 0.11 0.04 -0.04 2.70 2.75 1oqkA11 GLY 75 H -0.40 0.31 -0.06 -0.55 8.43 7.74 1oqkA11 GLY 75 HA2 -0.08 0.15 0.31 -0.51 4.01 3.89 1oqkA11 GLY 75 HA3 -0.09 0.26 0.33 -0.51 4.01 4.00 1oqkA11 ARG 76 H -0.08 -0.09 -0.62 -0.55 8.46 7.11 1oqkA11 ARG 76 HA -0.01 0.36 0.84 -0.75 4.34 4.77 1oqkA11 ARG 76 HB2 -0.02 -0.03 -0.18 -0.04 1.90 1.64 1oqkA11 ARG 76 HB3 -0.03 -0.07 -0.05 -0.04 1.80 1.61 1oqkA11 ARG 76 HG2 -0.01 0.03 -0.24 -0.04 1.67 1.41 1oqkA11 ARG 76 HG3 -0.00 0.07 0.04 -0.04 1.67 1.73 1oqkA11 ARG 76 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.16 1oqkA11 ARG 76 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 1oqkA11 ALA 77 H -0.04 -0.09 -0.11 -0.55 8.40 7.61 1oqkA11 ALA 77 HA -0.01 0.26 0.82 -0.75 4.34 4.65 1oqkA11 ALA 77 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 1oqkA11 LEU 78 H -0.04 0.38 -0.09 -0.55 8.37 8.08 1oqkA11 LEU 78 HA -0.01 0.18 0.76 -0.75 4.35 4.52 1oqkA11 LEU 78 HB2 -0.04 -0.16 0.15 -0.04 1.64 1.55 1oqkA11 LEU 78 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1oqkA11 LEU 78 HG -0.01 -0.06 0.05 -0.04 1.64 1.58 1oqkA11 LEU 78 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 1oqkA11 LEU 78 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1oqkA11 VAL 79 H -0.00 0.14 -0.74 -0.55 8.24 7.09 1oqkA11 VAL 79 HA 0.02 0.10 0.49 -0.75 4.13 3.99 1oqkA11 VAL 79 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 1oqkA11 VAL 79 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1oqkA11 VAL 79 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 1oqkA11 ALA 80 H 0.02 0.31 0.16 -0.55 8.40 8.34 1oqkA11 ALA 80 HA 0.01 0.12 0.81 -0.75 4.34 4.52 1oqkA11 ALA 80 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1oqkA11 ARG 81 H 0.01 0.26 -0.05 -0.55 8.46 8.13 1oqkA11 ARG 81 HA 0.01 0.28 0.96 -0.75 4.34 4.83 1oqkA11 ARG 81 HB2 0.01 0.07 0.03 -0.04 1.90 1.96 1oqkA11 ARG 81 HB3 0.01 -0.14 0.04 -0.04 1.80 1.67 1oqkA11 ARG 81 HG2 0.01 0.01 -0.37 -0.04 1.67 1.28 1oqkA11 ARG 81 HG3 0.01 0.03 -0.08 -0.04 1.67 1.59 1oqkA11 ARG 81 HD2 0.01 -0.14 -0.11 -0.04 3.22 2.95 1oqkA11 ARG 81 HD3 0.02 0.32 -0.20 -0.04 3.22 3.32 1oqkA11 PRO 82 HA 0.01 0.09 0.38 -0.51 4.44 4.41 1oqkA11 PRO 82 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 1oqkA11 PRO 82 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 1oqkA11 PRO 82 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1oqkA11 PRO 82 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1oqkA11 PRO 82 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1oqkA11 PRO 82 HD3 0.01 0.44 -0.08 -0.04 3.65 3.98 1oqkA11 GLU 83 H 0.01 -0.00 -0.49 -0.55 8.60 7.57 1oqkA11 GLU 83 HA 0.00 0.25 0.87 -0.75 4.29 4.67 1oqkA11 GLU 83 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 1oqkA11 GLU 83 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1oqkA11 GLU 83 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1oqkA11 GLU 83 HG3 0.00 0.03 -0.09 -0.04 2.34 2.25 1oqkA11 GLU 84 H 0.01 -0.01 -0.20 -0.55 8.60 7.85 1oqkA11 GLU 84 HA 0.01 0.18 0.68 -0.75 4.29 4.40 1oqkA11 GLU 84 HB2 0.01 0.00 0.01 -0.04 2.09 2.06 1oqkA11 GLU 84 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 1oqkA11 GLU 84 HG2 0.01 -0.15 -0.08 -0.04 2.34 2.08 1oqkA11 GLU 84 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1oqkA11 ARG 85 H 0.01 -0.02 -0.62 -0.55 8.46 7.28 1oqkA11 ARG 85 HA 0.00 -0.08 0.29 -0.75 4.34 3.81 1oqkA11 ARG 85 HB2 0.00 0.04 -0.02 -0.04 1.90 1.88 1oqkA11 ARG 85 HB3 0.00 -0.02 -0.09 -0.04 1.80 1.65 1oqkA11 ARG 85 HG2 0.00 -0.08 -0.66 -0.04 1.67 0.89 1oqkA11 ARG 85 HG3 0.00 0.09 0.20 -0.04 1.67 1.92 1oqkA11 ARG 85 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1oqkA11 ARG 85 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1oqkA11 ILE 86 H 0.00 0.02 -0.01 -0.55 8.25 7.71 1oqkA11 ILE 86 HA 0.00 0.14 0.18 -0.75 4.18 3.74 1oqkA11 ILE 86 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1oqkA11 ILE 86 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 1oqkA11 ILE 86 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 1oqkA11 ILE 86 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 1oqkA11 ILE 86 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83