============================================================================= 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 -6.545 -5.340 -11.566 -99.200 -91.000 HIS 16 0.900 10.679 11.752 1.690 -99.200 -91.000 PHE 53 1.000 0.426 -1.180 3.292 -99.200 -91.000 HIS 54 0.900 -1.087 -1.886 10.417 -99.200 -91.000 PHE 55 1.000 -5.527 -5.184 3.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA7 ARG 9 H 0.05 0.11 0.03 -0.55 8.46 8.10 1oqkA7 ARG 9 HA -0.01 -0.03 0.23 -0.75 4.34 3.77 1oqkA7 ARG 9 HB2 -0.15 -0.10 0.15 -0.04 1.90 1.75 1oqkA7 ARG 9 HB3 -0.13 -0.02 0.00 -0.04 1.80 1.60 1oqkA7 ARG 9 HG2 -0.05 0.00 0.05 -0.04 1.67 1.63 1oqkA7 ARG 9 HG3 -0.04 0.02 0.06 -0.04 1.67 1.67 1oqkA7 ARG 9 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 1oqkA7 ARG 9 HD3 -0.13 -0.00 0.03 -0.04 3.22 3.08 1oqkA7 HIS 10 H 0.17 0.17 0.15 -0.55 8.41 8.35 1oqkA7 HIS 10 HA -0.01 0.21 0.96 -0.75 4.63 5.03 1oqkA7 HIS 10 HB2 -0.02 -0.14 0.12 -0.04 3.26 3.19 1oqkA7 HIS 10 HB3 -0.01 0.05 -0.00 -0.04 3.20 3.19 1oqkA7 HIS 10 HD2 -0.02 0.05 0.01 -0.04 6.97 6.97 1oqkA7 HIS 10 HE1 -0.01 0.03 0.01 -0.04 7.75 7.74 1oqkA7 GLU 11 H 0.02 0.01 0.14 -0.55 8.60 8.22 1oqkA7 GLU 11 HA -0.12 0.09 0.36 -0.75 4.29 3.86 1oqkA7 GLU 11 HB2 -0.02 0.02 0.20 -0.04 2.09 2.25 1oqkA7 GLU 11 HB3 0.01 0.24 0.06 -0.04 1.99 2.26 1oqkA7 GLU 11 HG2 0.03 -0.07 -0.38 -0.04 2.34 1.88 1oqkA7 GLU 11 HG3 0.00 0.02 -0.13 -0.04 2.34 2.18 1oqkA7 LEU 12 H -0.09 -0.09 0.18 -0.55 8.37 7.82 1oqkA7 LEU 12 HA -0.13 0.18 0.41 -0.75 4.35 4.06 1oqkA7 LEU 12 HB2 -0.07 0.20 -0.23 -0.04 1.64 1.50 1oqkA7 LEU 12 HB3 -0.09 -0.07 -0.07 -0.04 1.64 1.38 1oqkA7 LEU 12 HG -0.39 -0.05 0.11 -0.04 1.64 1.27 1oqkA7 LEU 12 HD13 -0.29 0.02 0.03 -0.04 0.93 0.65 1oqkA7 LEU 12 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.66 1oqkA7 ILE 13 H -0.13 -0.01 0.13 -0.55 8.25 7.69 1oqkA7 ILE 13 HA -0.09 0.14 0.65 -0.75 4.18 4.12 1oqkA7 ILE 13 HB -0.04 0.08 0.03 -0.04 1.89 1.93 1oqkA7 ILE 13 HG12 -0.20 -0.17 0.06 -0.04 1.49 1.14 1oqkA7 ILE 13 HG13 -0.11 0.07 -0.17 -0.04 1.21 0.96 1oqkA7 ILE 13 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1oqkA7 ILE 13 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1oqkA7 GLY 14 H -0.06 0.23 0.15 -0.55 8.43 8.20 1oqkA7 GLY 14 HA2 -0.04 0.03 0.37 -0.51 4.01 3.87 1oqkA7 GLY 14 HA3 -0.05 0.16 0.68 -0.51 4.01 4.29 1oqkA7 LEU 15 H -0.09 0.01 -0.07 -0.55 8.37 7.67 1oqkA7 LEU 15 HA -0.03 0.22 0.95 -0.75 4.35 4.74 1oqkA7 LEU 15 HB2 -0.22 0.01 -0.10 -0.04 1.64 1.29 1oqkA7 LEU 15 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 1oqkA7 LEU 15 HG -0.17 0.02 -0.46 -0.04 1.64 0.99 1oqkA7 LEU 15 HD13 -0.46 0.00 -0.12 -0.04 0.93 0.32 1oqkA7 LEU 15 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.71 1oqkA7 SER 16 H 0.05 0.51 0.29 -0.55 8.46 8.76 1oqkA7 SER 16 HA 0.00 0.09 0.97 -0.75 4.49 4.80 1oqkA7 SER 16 HB2 0.06 0.03 0.22 -0.04 3.95 4.22 1oqkA7 SER 16 HB3 0.03 0.08 0.06 -0.04 3.93 4.05 1oqkA7 VAL 17 H -0.01 0.89 0.47 -0.55 8.24 9.03 1oqkA7 VAL 17 HA 0.10 0.10 0.94 -0.75 4.13 4.52 1oqkA7 VAL 17 HB -0.16 0.04 -0.12 -0.04 2.12 1.83 1oqkA7 VAL 17 HG13 -0.55 -0.01 -0.25 -0.04 0.97 0.12 1oqkA7 VAL 17 HG23 -0.11 0.02 -0.33 -0.04 0.95 0.48 1oqkA7 ARG 18 H 0.10 0.30 0.03 -0.55 8.46 8.33 1oqkA7 ARG 18 HA 0.01 0.16 1.09 -0.75 4.34 4.85 1oqkA7 ARG 18 HB2 0.06 -0.01 -0.01 -0.04 1.90 1.90 1oqkA7 ARG 18 HB3 0.09 0.01 0.28 -0.04 1.80 2.14 1oqkA7 ARG 18 HG2 0.03 -0.00 -0.27 -0.04 1.67 1.38 1oqkA7 ARG 18 HG3 0.03 0.04 -0.06 -0.04 1.67 1.64 1oqkA7 ARG 18 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1oqkA7 ARG 18 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.21 1oqkA7 ILE 19 H -0.01 0.71 0.23 -0.55 8.25 8.64 1oqkA7 ILE 19 HA 0.11 -0.00 0.56 -0.75 4.18 4.10 1oqkA7 ILE 19 HB 0.01 0.00 0.24 -0.04 1.89 2.09 1oqkA7 ILE 19 HG12 -0.08 0.07 -0.08 -0.04 1.49 1.37 1oqkA7 ILE 19 HG13 -0.04 -0.01 -0.08 -0.04 1.21 1.05 1oqkA7 ILE 19 HG23 0.06 -0.05 -0.14 -0.04 0.93 0.75 1oqkA7 ILE 19 HD13 -0.12 -0.03 -0.22 -0.04 0.88 0.47 1oqkA7 ALA 20 H 0.01 0.66 0.48 -0.55 8.40 9.00 1oqkA7 ALA 20 HA -0.01 0.14 0.64 -0.75 4.34 4.36 1oqkA7 ALA 20 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 1oqkA7 ARG 21 H 0.01 0.28 0.17 -0.55 8.46 8.37 1oqkA7 ARG 21 HA 0.01 -0.08 0.53 -0.75 4.34 4.04 1oqkA7 ARG 21 HB2 0.00 0.08 0.03 -0.04 1.90 1.98 1oqkA7 ARG 21 HB3 0.00 0.22 -0.06 -0.04 1.80 1.92 1oqkA7 ARG 21 HG2 -0.00 -0.09 -0.08 -0.04 1.67 1.46 1oqkA7 ARG 21 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 1oqkA7 ARG 21 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.15 1oqkA7 ARG 21 HD3 0.00 0.05 -0.07 -0.04 3.22 3.15 1oqkA7 SER 22 H 0.02 0.17 0.05 -0.55 8.46 8.16 1oqkA7 SER 22 HA 0.05 0.29 1.09 -0.75 4.49 5.16 1oqkA7 SER 22 HB2 0.06 -0.00 -0.06 -0.04 3.95 3.91 1oqkA7 SER 22 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 1oqkA7 VAL 23 H 0.05 0.14 0.00 -0.55 8.24 7.88 1oqkA7 VAL 23 HA 0.04 0.07 0.32 -0.75 4.13 3.80 1oqkA7 VAL 23 HB 0.04 -0.00 0.05 -0.04 2.12 2.17 1oqkA7 VAL 23 HG13 0.06 0.00 -0.03 -0.04 0.97 0.96 1oqkA7 VAL 23 HG23 0.04 0.00 -0.09 -0.04 0.95 0.87 1oqkA7 HIS 24 H 0.13 -0.01 -0.38 -0.55 8.41 7.61 1oqkA7 HIS 24 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1oqkA7 HIS 24 HB2 0.01 0.03 0.03 -0.04 3.26 3.29 1oqkA7 HIS 24 HB3 0.01 -0.00 0.01 -0.04 3.20 3.17 1oqkA7 HIS 24 HD2 0.00 0.08 -0.16 -0.04 6.97 6.84 1oqkA7 HIS 24 HE1 0.00 0.07 0.03 -0.04 7.75 7.80 1oqkA7 ARG 25 H -0.36 0.18 0.21 -0.55 8.46 7.93 1oqkA7 ARG 25 HA -0.11 0.18 0.53 -0.75 4.34 4.19 1oqkA7 ARG 25 HB2 -0.22 -0.02 0.11 -0.04 1.90 1.72 1oqkA7 ARG 25 HB3 -0.11 0.05 0.12 -0.04 1.80 1.82 1oqkA7 ARG 25 HG2 -0.06 0.06 0.05 -0.04 1.67 1.68 1oqkA7 ARG 25 HG3 -0.08 0.01 0.13 -0.04 1.67 1.68 1oqkA7 ARG 25 HD2 -0.05 0.01 0.04 -0.04 3.22 3.18 1oqkA7 ARG 25 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 1oqkA7 ASP 26 H -0.99 0.04 -0.19 -0.55 8.40 6.71 1oqkA7 ASP 26 HA -0.10 0.22 0.63 -0.75 4.63 4.63 1oqkA7 ASP 26 HB2 0.15 -0.02 0.02 -0.04 2.71 2.81 1oqkA7 ASP 26 HB3 0.04 0.06 0.15 -0.04 2.70 2.91 1oqkA7 ILE 27 H -0.05 0.19 -0.66 -0.55 8.25 7.18 1oqkA7 ILE 27 HA 0.03 0.25 0.74 -0.75 4.18 4.44 1oqkA7 ILE 27 HB 0.05 -0.01 0.13 -0.04 1.89 2.02 1oqkA7 ILE 27 HG12 0.14 -0.03 -0.12 -0.04 1.49 1.44 1oqkA7 ILE 27 HG13 0.06 -0.01 -0.24 -0.04 1.21 0.99 1oqkA7 ILE 27 HG23 0.14 -0.02 -0.27 -0.04 0.93 0.74 1oqkA7 ILE 27 HD13 0.10 -0.06 -0.01 -0.04 0.88 0.86 1oqkA7 GLN 28 H -0.02 0.20 -0.13 -0.55 8.47 7.98 1oqkA7 GLN 28 HA 0.01 -0.14 0.64 -0.75 4.36 4.11 1oqkA7 GLN 28 HB2 -0.00 0.15 0.21 -0.04 2.15 2.46 1oqkA7 GLN 28 HB3 -0.01 0.03 0.21 -0.04 2.02 2.20 1oqkA7 GLN 28 HG2 -0.04 0.22 0.25 -0.04 2.40 2.78 1oqkA7 GLN 28 HG3 -0.02 0.03 0.16 -0.04 2.39 2.52 1oqkA7 GLN 28 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1oqkA7 GLN 28 HE22 -0.01 0.08 0.04 -0.04 7.69 7.77 1oqkA7 GLY 29 H 0.01 -0.03 -0.24 -0.55 8.43 7.63 1oqkA7 GLY 29 HA2 0.01 0.19 0.37 -0.51 4.01 4.07 1oqkA7 GLY 29 HA3 0.00 0.12 0.84 -0.51 4.01 4.47 1oqkA7 ILE 30 H 0.01 0.00 -0.03 -0.55 8.25 7.68 1oqkA7 ILE 30 HA 0.00 0.09 0.53 -0.75 4.18 4.05 1oqkA7 ILE 30 HB -0.01 -0.08 0.06 -0.04 1.89 1.83 1oqkA7 ILE 30 HG12 0.01 0.02 -0.12 -0.04 1.49 1.35 1oqkA7 ILE 30 HG13 0.01 0.14 -0.20 -0.04 1.21 1.12 1oqkA7 ILE 30 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 1oqkA7 ILE 30 HD13 0.01 -0.02 0.02 -0.04 0.88 0.86 1oqkA7 SER 31 H -0.00 0.22 0.20 -0.55 8.46 8.33 1oqkA7 SER 31 HA -0.01 0.14 1.12 -0.75 4.49 4.99 1oqkA7 SER 31 HB2 0.01 0.06 -0.06 -0.04 3.95 3.92 1oqkA7 SER 31 HB3 0.01 -0.01 0.14 -0.04 3.93 4.02 1oqkA7 GLY 32 H -0.02 0.79 0.37 -0.55 8.43 9.02 1oqkA7 GLY 32 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1oqkA7 GLY 32 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 1oqkA7 ARG 33 H -0.02 0.09 -0.02 -0.55 8.46 7.95 1oqkA7 ARG 33 HA -0.02 0.09 1.03 -0.75 4.34 4.68 1oqkA7 ARG 33 HB2 -0.02 -0.24 -0.27 -0.04 1.90 1.33 1oqkA7 ARG 33 HB3 -0.02 0.29 0.46 -0.04 1.80 2.49 1oqkA7 ARG 33 HG2 -0.01 -0.20 0.12 -0.04 1.67 1.55 1oqkA7 ARG 33 HG3 -0.01 0.08 -0.04 -0.04 1.67 1.66 1oqkA7 ARG 33 HD2 -0.00 -0.04 -0.64 -0.04 3.22 2.50 1oqkA7 ARG 33 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1oqkA7 VAL 34 H -0.05 0.37 0.41 -0.55 8.24 8.42 1oqkA7 VAL 34 HA -0.07 0.22 1.07 -0.75 4.13 4.60 1oqkA7 VAL 34 HB -0.10 0.04 0.02 -0.04 2.12 2.04 1oqkA7 VAL 34 HG13 -0.08 0.04 0.16 -0.04 0.97 1.05 1oqkA7 VAL 34 HG23 -0.08 0.04 -0.03 -0.04 0.95 0.84 1oqkA7 VAL 35 H -0.04 0.91 0.34 -0.55 8.24 8.89 1oqkA7 VAL 35 HA -0.01 0.20 0.89 -0.75 4.13 4.45 1oqkA7 VAL 35 HB -0.01 -0.01 -0.16 -0.04 2.12 1.89 1oqkA7 VAL 35 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.87 1oqkA7 VAL 35 HG23 -0.02 -0.03 -0.71 -0.04 0.95 0.14 1oqkA7 ASP 36 H -0.02 0.32 0.34 -0.55 8.40 8.50 1oqkA7 ASP 36 HA 0.02 0.09 0.54 -0.75 4.63 4.53 1oqkA7 ASP 36 HB2 0.01 0.15 -0.19 -0.04 2.71 2.64 1oqkA7 ASP 36 HB3 -0.00 -0.07 -0.12 -0.04 2.70 2.47 1oqkA7 GLU 37 H 0.02 0.23 0.16 -0.55 8.60 8.47 1oqkA7 GLU 37 HA 0.02 0.15 1.08 -0.75 4.29 4.78 1oqkA7 GLU 37 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.00 1oqkA7 GLU 37 HB3 0.03 0.01 0.13 -0.04 1.99 2.11 1oqkA7 GLU 37 HG2 0.05 0.05 -0.27 -0.04 2.34 2.13 1oqkA7 GLU 37 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 1oqkA7 THR 38 H 0.03 0.61 0.38 -0.55 8.28 8.75 1oqkA7 THR 38 HA 0.02 0.22 1.00 -0.75 4.39 4.88 1oqkA7 THR 38 HB 0.01 0.00 0.12 -0.04 4.32 4.41 1oqkA7 THR 38 HG23 0.01 -0.05 0.00 -0.04 1.22 1.14 1oqkA7 ARG 39 H 0.01 0.16 0.16 -0.55 8.46 8.23 1oqkA7 ARG 39 HA 0.02 0.17 0.32 -0.75 4.34 4.10 1oqkA7 ARG 39 HB2 0.01 -0.04 0.17 -0.04 1.90 2.01 1oqkA7 ARG 39 HB3 0.01 0.05 0.21 -0.04 1.80 2.03 1oqkA7 ARG 39 HG2 0.01 -0.14 0.08 -0.04 1.67 1.58 1oqkA7 ARG 39 HG3 0.01 0.03 -0.09 -0.04 1.67 1.59 1oqkA7 ARG 39 HD2 0.01 0.07 0.01 -0.04 3.22 3.26 1oqkA7 ARG 39 HD3 0.01 -0.09 0.15 -0.04 3.22 3.25 1oqkA7 ASN 40 H 0.02 -0.04 -0.34 -0.55 8.53 7.62 1oqkA7 ASN 40 HA 0.03 0.45 0.69 -0.75 4.76 5.18 1oqkA7 ASN 40 HB2 0.02 -0.05 0.21 -0.04 2.88 3.02 1oqkA7 ASN 40 HB3 0.02 0.00 -0.07 -0.04 2.79 2.69 1oqkA7 ASN 40 HD21 0.00 0.04 -0.03 -0.04 7.03 7.01 1oqkA7 ASN 40 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1oqkA7 THR 41 H 0.03 0.50 -0.14 -0.55 8.28 8.12 1oqkA7 THR 41 HA 0.02 -0.09 0.70 -0.75 4.39 4.27 1oqkA7 THR 41 HB 0.00 0.02 -0.14 -0.04 4.32 4.16 1oqkA7 THR 41 HG23 0.00 0.03 -0.15 -0.04 1.22 1.07 1oqkA7 LEU 42 H 0.01 0.48 0.09 -0.55 8.37 8.40 1oqkA7 LEU 42 HA -0.00 0.13 1.11 -0.75 4.35 4.83 1oqkA7 LEU 42 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 1oqkA7 LEU 42 HB3 -0.04 0.15 0.17 -0.04 1.64 1.88 1oqkA7 LEU 42 HG -0.32 -0.02 -0.10 -0.04 1.64 1.16 1oqkA7 LEU 42 HD13 -0.15 0.03 -0.38 -0.04 0.93 0.39 1oqkA7 LEU 42 HD23 -0.03 0.02 0.07 -0.04 0.89 0.91 1oqkA7 ARG 43 H -0.02 0.49 0.21 -0.55 8.46 8.59 1oqkA7 ARG 43 HA -0.02 0.07 0.67 -0.75 4.34 4.30 1oqkA7 ARG 43 HB2 -0.01 0.07 0.15 -0.04 1.90 2.06 1oqkA7 ARG 43 HB3 -0.02 -0.12 0.04 -0.04 1.80 1.66 1oqkA7 ARG 43 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 1oqkA7 ARG 43 HG3 -0.01 -0.03 -0.13 -0.04 1.67 1.45 1oqkA7 ARG 43 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.01 1oqkA7 ARG 43 HD3 -0.01 0.02 -0.16 -0.04 3.22 3.03 1oqkA7 ILE 44 H -0.03 0.72 0.42 -0.55 8.25 8.81 1oqkA7 ILE 44 HA -0.06 0.07 1.09 -0.75 4.18 4.53 1oqkA7 ILE 44 HB -0.04 0.15 0.21 -0.04 1.89 2.17 1oqkA7 ILE 44 HG12 -0.07 0.02 -0.23 -0.04 1.49 1.17 1oqkA7 ILE 44 HG13 -0.07 -0.04 -0.17 -0.04 1.21 0.89 1oqkA7 ILE 44 HG23 -0.04 -0.07 -0.22 -0.04 0.93 0.56 1oqkA7 ILE 44 HD13 -0.14 -0.02 -0.22 -0.04 0.88 0.45 1oqkA7 GLU 45 H -0.04 -0.16 -0.70 -0.55 8.60 7.16 1oqkA7 GLU 45 HA -0.02 0.25 0.98 -0.75 4.29 4.75 1oqkA7 GLU 45 HB2 -0.01 -0.10 -0.14 -0.04 2.09 1.79 1oqkA7 GLU 45 HB3 -0.02 0.11 -0.18 -0.04 1.99 1.87 1oqkA7 GLU 45 HG2 -0.01 -0.10 -0.49 -0.04 2.34 1.70 1oqkA7 GLU 45 HG3 -0.01 0.26 -0.00 -0.04 2.34 2.55 1oqkA7 MET 46 H -0.01 0.78 0.26 -0.55 8.47 8.95 1oqkA7 MET 46 HA -0.01 0.14 0.89 -0.75 4.52 4.78 1oqkA7 MET 46 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.22 1oqkA7 MET 46 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1oqkA7 MET 46 HG2 -0.01 0.09 0.02 -0.04 2.63 2.69 1oqkA7 MET 46 HG3 -0.01 -0.10 -0.06 -0.04 2.56 2.35 1oqkA7 MET 46 HE3 -0.02 0.07 -0.44 -0.04 2.10 1.68 1oqkA7 ASP 47 H -0.01 0.23 0.18 -0.55 8.40 8.25 1oqkA7 ASP 47 HA -0.01 0.11 0.36 -0.75 4.63 4.34 1oqkA7 ASP 47 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1oqkA7 ASP 47 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1oqkA7 ASP 48 H -0.01 -0.05 -0.59 -0.55 8.40 7.21 1oqkA7 ASP 48 HA -0.00 0.11 0.38 -0.75 4.63 4.36 1oqkA7 ASP 48 HB2 -0.00 -0.06 -0.03 -0.04 2.71 2.57 1oqkA7 ASP 48 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 1oqkA7 GLY 49 H -0.01 0.59 -0.39 -0.55 8.43 8.07 1oqkA7 GLY 49 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1oqkA7 GLY 49 HA3 -0.00 0.16 0.81 -0.51 4.01 4.47 1oqkA7 ARG 50 H -0.01 0.14 0.14 -0.55 8.46 8.18 1oqkA7 ARG 50 HA -0.01 0.24 0.89 -0.75 4.34 4.71 1oqkA7 ARG 50 HB2 -0.01 -0.14 0.08 -0.04 1.90 1.79 1oqkA7 ARG 50 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 1oqkA7 ARG 50 HG2 -0.00 0.10 -0.10 -0.04 1.67 1.62 1oqkA7 ARG 50 HG3 -0.00 -0.05 -0.27 -0.04 1.67 1.31 1oqkA7 ARG 50 HD2 -0.00 -0.08 -0.03 -0.04 3.22 3.07 1oqkA7 ARG 50 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 1oqkA7 GLU 51 H -0.01 0.26 0.21 -0.55 8.60 8.51 1oqkA7 GLU 51 HA -0.01 0.25 0.92 -0.75 4.29 4.69 1oqkA7 GLU 51 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.01 1oqkA7 GLU 51 HB3 -0.01 -0.05 -0.08 -0.04 1.99 1.81 1oqkA7 GLU 51 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.16 1oqkA7 GLU 51 HG3 -0.01 -0.04 -0.79 -0.04 2.34 1.46 1oqkA7 ILE 52 H -0.02 0.64 0.26 -0.55 8.25 8.58 1oqkA7 ILE 52 HA -0.01 0.04 0.63 -0.75 4.18 4.09 1oqkA7 ILE 52 HB -0.01 0.07 -0.12 -0.04 1.89 1.80 1oqkA7 ILE 52 HG12 -0.01 0.18 -0.12 -0.04 1.49 1.50 1oqkA7 ILE 52 HG13 -0.00 -0.05 0.14 -0.04 1.21 1.25 1oqkA7 ILE 52 HG23 -0.02 0.07 -0.05 -0.04 0.93 0.89 1oqkA7 ILE 52 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1oqkA7 THR 53 H -0.01 0.16 0.16 -0.55 8.28 8.04 1oqkA7 THR 53 HA -0.02 0.06 0.81 -0.75 4.39 4.49 1oqkA7 THR 53 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 1oqkA7 THR 53 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 1oqkA7 VAL 54 H -0.01 0.32 0.15 -0.55 8.24 8.15 1oqkA7 VAL 54 HA 0.01 0.15 0.68 -0.75 4.13 4.22 1oqkA7 VAL 54 HB -0.03 0.02 0.04 -0.04 2.12 2.11 1oqkA7 VAL 54 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1oqkA7 VAL 54 HG23 -0.02 0.01 -0.35 -0.04 0.95 0.56 1oqkA7 PRO 55 HA 0.02 0.02 0.53 -0.51 4.44 4.51 1oqkA7 PRO 55 HB2 0.04 -0.07 0.10 -0.04 2.28 2.31 1oqkA7 PRO 55 HB3 0.02 0.13 0.14 -0.04 2.02 2.26 1oqkA7 PRO 55 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1oqkA7 PRO 55 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1oqkA7 PRO 55 HD2 0.04 0.13 0.16 -0.04 3.68 3.96 1oqkA7 PRO 55 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 1oqkA7 LYS 56 H 0.05 0.11 -0.06 -0.55 8.42 7.96 1oqkA7 LYS 56 HA 0.13 0.16 0.72 -0.75 4.32 4.57 1oqkA7 LYS 56 HB2 0.22 0.02 0.07 -0.04 1.87 2.14 1oqkA7 LYS 56 HB3 0.16 0.03 -0.06 -0.04 1.79 1.88 1oqkA7 LYS 56 HG2 0.06 -0.32 -0.38 -0.04 1.46 0.78 1oqkA7 LYS 56 HG3 0.08 0.26 -0.31 -0.04 1.46 1.45 1oqkA7 LYS 56 HD2 0.08 -0.11 -0.17 -0.04 1.69 1.44 1oqkA7 LYS 56 HD3 0.07 0.30 0.02 -0.04 1.68 2.02 1oqkA7 LYS 56 HE2 0.14 -0.05 -0.04 -0.04 2.99 3.00 1oqkA7 LYS 56 HE3 0.13 0.08 -0.07 -0.04 2.99 3.10 1oqkA7 GLY 57 H 0.05 0.05 -0.22 -0.55 8.43 7.76 1oqkA7 GLY 57 HA2 0.03 0.30 0.02 -0.51 4.01 3.84 1oqkA7 GLY 57 HA3 0.03 -0.05 0.26 -0.51 4.01 3.74 1oqkA7 ILE 58 H 0.05 -0.08 -0.86 -0.55 8.25 6.81 1oqkA7 ILE 58 HA 0.02 0.19 0.24 -0.75 4.18 3.87 1oqkA7 ILE 58 HB 0.03 -0.16 0.09 -0.04 1.89 1.81 1oqkA7 ILE 58 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.41 1oqkA7 ILE 58 HG13 0.02 0.38 -0.02 -0.04 1.21 1.55 1oqkA7 ILE 58 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1oqkA7 ILE 58 HD13 0.02 -0.02 -0.29 -0.04 0.88 0.55 1oqkA7 ALA 59 H 0.05 0.44 -0.20 -0.55 8.40 8.14 1oqkA7 ALA 59 HA 0.05 0.49 1.14 -0.75 4.34 5.27 1oqkA7 ALA 59 HB3 0.14 -0.00 -0.01 -0.04 1.41 1.50 1oqkA7 VAL 60 H -0.00 0.46 0.24 -0.55 8.24 8.39 1oqkA7 VAL 60 HA -0.19 -0.16 0.85 -0.75 4.13 3.88 1oqkA7 VAL 60 HB -0.05 -0.04 0.17 -0.04 2.12 2.16 1oqkA7 VAL 60 HG13 -0.03 0.01 0.16 -0.04 0.97 1.07 1oqkA7 VAL 60 HG23 -0.09 0.03 -0.00 -0.04 0.95 0.85 1oqkA7 PHE 61 H -0.50 0.73 0.55 -0.55 8.34 8.56 1oqkA7 PHE 61 HA -0.39 0.19 0.81 -0.75 4.62 4.47 1oqkA7 PHE 61 HB2 -0.06 -0.00 -0.29 -0.04 3.15 2.75 1oqkA7 PHE 61 HB3 -0.07 -0.05 -0.28 -0.04 3.06 2.62 1oqkA7 PHE 61 HD2 0.03 0.01 -0.42 -0.04 7.28 6.86 1oqkA7 PHE 61 HE2 0.16 -0.00 -0.10 -0.04 7.38 7.39 1oqkA7 PHE 61 HZ 0.09 0.01 -0.11 -0.04 7.32 7.27 1oqkA7 HIS 62 H 0.08 0.51 0.29 -0.55 8.41 8.74 1oqkA7 HIS 62 HA 0.02 0.17 1.19 -0.75 4.63 5.26 1oqkA7 HIS 62 HB2 0.02 -0.02 0.12 -0.04 3.26 3.35 1oqkA7 HIS 62 HB3 -0.06 0.09 0.00 -0.04 3.20 3.19 1oqkA7 HIS 62 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 1oqkA7 HIS 62 HE1 -0.06 -0.02 -0.08 -0.04 7.75 7.56 1oqkA7 PHE 63 H -0.11 0.30 0.26 -0.55 8.34 8.24 1oqkA7 PHE 63 HA 0.08 0.15 1.12 -0.75 4.62 5.22 1oqkA7 PHE 63 HB2 0.04 0.18 0.01 -0.04 3.15 3.34 1oqkA7 PHE 63 HB3 0.11 -0.11 0.00 -0.04 3.06 3.03 1oqkA7 PHE 63 HD2 0.18 -0.01 -0.35 -0.04 7.28 7.06 1oqkA7 PHE 63 HE2 0.08 -0.00 -0.11 -0.04 7.38 7.30 1oqkA7 PHE 63 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 1oqkA7 ARG 64 H 0.22 0.57 0.29 -0.55 8.46 8.98 1oqkA7 ARG 64 HA 0.14 0.21 1.12 -0.75 4.34 5.05 1oqkA7 ARG 64 HB2 0.08 -0.00 -0.03 -0.04 1.90 1.91 1oqkA7 ARG 64 HB3 0.08 -0.07 0.12 -0.04 1.80 1.89 1oqkA7 ARG 64 HG2 0.05 -0.01 -0.17 -0.04 1.67 1.50 1oqkA7 ARG 64 HG3 0.05 -0.02 -0.12 -0.04 1.67 1.53 1oqkA7 ARG 64 HD2 0.06 -0.13 -0.50 -0.04 3.22 2.61 1oqkA7 ARG 64 HD3 0.08 0.27 -0.16 -0.04 3.22 3.37 1oqkA7 THR 65 H 0.19 0.69 0.32 -0.55 8.28 8.94 1oqkA7 THR 65 HA 0.09 0.13 0.70 -0.75 4.39 4.55 1oqkA7 THR 65 HB 0.12 -0.05 0.17 -0.04 4.32 4.52 1oqkA7 THR 65 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.21 1oqkA7 PRO 66 HA 0.02 0.08 0.35 -0.51 4.44 4.39 1oqkA7 PRO 66 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1oqkA7 PRO 66 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1oqkA7 PRO 66 HG2 -0.00 0.12 0.17 -0.04 2.03 2.28 1oqkA7 PRO 66 HG3 0.01 0.03 0.20 -0.04 2.03 2.23 1oqkA7 PRO 66 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1oqkA7 PRO 66 HD3 0.02 0.16 0.44 -0.04 3.65 4.23 1oqkA7 GLN 67 H 0.03 0.01 -0.66 -0.55 8.47 7.30 1oqkA7 GLN 67 HA 0.02 0.08 0.36 -0.75 4.36 4.05 1oqkA7 GLN 67 HB2 0.02 -0.02 0.04 -0.04 2.15 2.16 1oqkA7 GLN 67 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.94 1oqkA7 GLN 67 HG2 0.02 0.04 -0.06 -0.04 2.40 2.35 1oqkA7 GLN 67 HG3 0.01 0.01 0.07 -0.04 2.39 2.45 1oqkA7 GLN 67 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1oqkA7 GLN 67 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1oqkA7 GLY 68 H 0.04 0.65 -0.32 -0.55 8.43 8.25 1oqkA7 GLY 68 HA2 0.02 -0.00 0.22 -0.51 4.01 3.74 1oqkA7 GLY 68 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 1oqkA7 GLU 69 H 0.05 0.26 0.17 -0.55 8.60 8.53 1oqkA7 GLU 69 HA 0.02 0.22 0.96 -0.75 4.29 4.73 1oqkA7 GLU 69 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 1oqkA7 GLU 69 HB3 0.03 0.07 -0.14 -0.04 1.99 1.90 1oqkA7 GLU 69 HG2 0.06 -0.09 -0.01 -0.04 2.34 2.27 1oqkA7 GLU 69 HG3 0.11 -0.06 -0.11 -0.04 2.34 2.24 1oqkA7 LEU 70 H -0.01 0.20 0.20 -0.55 8.37 8.21 1oqkA7 LEU 70 HA -0.01 0.23 1.09 -0.75 4.35 4.90 1oqkA7 LEU 70 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.61 1oqkA7 LEU 70 HB3 -0.07 0.02 -0.08 -0.04 1.64 1.47 1oqkA7 LEU 70 HG 0.01 -0.03 -0.27 -0.04 1.64 1.32 1oqkA7 LEU 70 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1oqkA7 LEU 70 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 1oqkA7 VAL 71 H -0.29 0.65 0.30 -0.55 8.24 8.35 1oqkA7 VAL 71 HA -0.25 0.14 0.91 -0.75 4.13 4.17 1oqkA7 VAL 71 HB -2.42 -0.03 0.08 -0.04 2.12 -0.30 1oqkA7 VAL 71 HG13 -0.24 -0.01 -0.05 -0.04 0.97 0.62 1oqkA7 VAL 71 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.63 1oqkA7 GLU 72 H -0.19 0.18 0.19 -0.55 8.60 8.24 1oqkA7 GLU 72 HA 0.13 0.16 1.04 -0.75 4.29 4.86 1oqkA7 GLU 72 HB2 -0.07 0.03 0.02 -0.04 2.09 2.02 1oqkA7 GLU 72 HB3 -0.31 0.01 0.02 -0.04 1.99 1.67 1oqkA7 GLU 72 HG2 -0.12 -0.02 0.16 -0.04 2.34 2.31 1oqkA7 GLU 72 HG3 -0.08 -0.00 0.04 -0.04 2.34 2.26 1oqkA7 ILE 73 H 0.01 0.80 0.51 -0.55 8.25 9.02 1oqkA7 ILE 73 HA -0.14 0.15 0.94 -0.75 4.18 4.38 1oqkA7 ILE 73 HB -1.12 0.01 0.04 -0.04 1.89 0.78 1oqkA7 ILE 73 HG12 0.37 0.01 -0.12 -0.04 1.49 1.70 1oqkA7 ILE 73 HG13 0.03 0.15 -0.29 -0.04 1.21 1.05 1oqkA7 ILE 73 HG23 -0.23 -0.01 -0.12 -0.04 0.93 0.53 1oqkA7 ILE 73 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 1oqkA7 ASP 74 H -0.15 0.23 0.11 -0.55 8.40 8.05 1oqkA7 ASP 74 HA -0.17 0.11 0.96 -0.75 4.63 4.78 1oqkA7 ASP 74 HB2 -0.06 0.05 0.22 -0.04 2.71 2.87 1oqkA7 ASP 74 HB3 -0.06 -0.04 0.08 -0.04 2.70 2.64 1oqkA7 GLY 75 H -0.23 0.28 -0.09 -0.55 8.43 7.85 1oqkA7 GLY 75 HA2 -0.04 0.12 0.36 -0.51 4.01 3.93 1oqkA7 GLY 75 HA3 -0.00 0.14 0.36 -0.51 4.01 4.00 1oqkA7 ARG 76 H -0.05 -0.01 -0.78 -0.55 8.46 7.07 1oqkA7 ARG 76 HA 0.00 0.15 0.56 -0.75 4.34 4.29 1oqkA7 ARG 76 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.82 1oqkA7 ARG 76 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.70 1oqkA7 ARG 76 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.61 1oqkA7 ARG 76 HG3 -0.00 0.04 -0.07 -0.04 1.67 1.60 1oqkA7 ARG 76 HD2 0.00 0.09 0.21 -0.04 3.22 3.48 1oqkA7 ARG 76 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1oqkA7 ALA 77 H -0.03 0.47 -0.19 -0.55 8.40 8.10 1oqkA7 ALA 77 HA -0.00 0.17 0.80 -0.75 4.34 4.55 1oqkA7 ALA 77 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1oqkA7 LEU 78 H 0.01 0.23 -0.48 -0.55 8.37 7.59 1oqkA7 LEU 78 HA 0.03 0.13 0.68 -0.75 4.35 4.44 1oqkA7 LEU 78 HB2 0.06 0.32 0.06 -0.04 1.64 2.03 1oqkA7 LEU 78 HB3 0.07 -0.03 0.05 -0.04 1.64 1.68 1oqkA7 LEU 78 HG 0.12 -0.08 -0.08 -0.04 1.64 1.56 1oqkA7 LEU 78 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1oqkA7 LEU 78 HD23 -0.04 -0.07 -0.21 -0.04 0.89 0.53 1oqkA7 VAL 79 H 0.01 0.02 -0.67 -0.55 8.24 7.05 1oqkA7 VAL 79 HA 0.02 -0.09 0.46 -0.75 4.13 3.76 1oqkA7 VAL 79 HB 0.01 0.10 0.16 -0.04 2.12 2.35 1oqkA7 VAL 79 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 1oqkA7 VAL 79 HG23 0.01 -0.03 0.10 -0.04 0.95 0.99 1oqkA7 ALA 80 H 0.01 -0.03 0.17 -0.55 8.40 8.00 1oqkA7 ALA 80 HA 0.01 -0.04 -0.04 -0.75 4.34 3.52 1oqkA7 ALA 80 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1oqkA7 ARG 81 H 0.01 -0.00 0.13 -0.55 8.46 8.04 1oqkA7 ARG 81 HA 0.01 0.41 1.04 -0.75 4.34 5.05 1oqkA7 ARG 81 HB2 0.01 -0.13 0.25 -0.04 1.90 1.99 1oqkA7 ARG 81 HB3 0.01 -0.08 0.10 -0.04 1.80 1.78 1oqkA7 ARG 81 HG2 0.01 0.16 -0.00 -0.04 1.67 1.80 1oqkA7 ARG 81 HG3 0.02 0.11 -0.06 -0.04 1.67 1.69 1oqkA7 ARG 81 HD2 0.02 0.11 -0.03 -0.04 3.22 3.28 1oqkA7 ARG 81 HD3 0.02 -0.14 0.04 -0.04 3.22 3.10 1oqkA7 PRO 82 HA 0.00 0.17 0.42 -0.51 4.44 4.52 1oqkA7 PRO 82 HB2 0.00 0.09 0.06 -0.04 2.28 2.39 1oqkA7 PRO 82 HB3 0.00 -0.02 0.06 -0.04 2.02 2.03 1oqkA7 PRO 82 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 1oqkA7 PRO 82 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 1oqkA7 PRO 82 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 1oqkA7 PRO 82 HD3 0.01 0.28 0.08 -0.04 3.65 3.97 1oqkA7 GLU 83 H 0.01 -0.01 -0.51 -0.55 8.60 7.54 1oqkA7 GLU 83 HA 0.00 0.26 0.75 -0.75 4.29 4.55 1oqkA7 GLU 83 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 1oqkA7 GLU 83 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1oqkA7 GLU 83 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 1oqkA7 GLU 83 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 1oqkA7 GLU 84 H 0.00 0.03 -0.13 -0.55 8.60 7.96 1oqkA7 GLU 84 HA 0.00 0.26 0.89 -0.75 4.29 4.69 1oqkA7 GLU 84 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 1oqkA7 GLU 84 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1oqkA7 GLU 84 HG2 0.00 0.10 -0.04 -0.04 2.34 2.36 1oqkA7 GLU 84 HG3 0.01 -0.09 -0.11 -0.04 2.34 2.11 1oqkA7 ARG 85 H 0.00 0.01 0.10 -0.55 8.46 8.02 1oqkA7 ARG 85 HA 0.00 0.13 0.34 -0.75 4.34 4.06 1oqkA7 ARG 85 HB2 -0.00 0.26 0.01 -0.04 1.90 2.13 1oqkA7 ARG 85 HB3 0.00 -0.13 -0.13 -0.04 1.80 1.50 1oqkA7 ARG 85 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 1oqkA7 ARG 85 HG3 -0.00 -0.03 -0.13 -0.04 1.67 1.47 1oqkA7 ARG 85 HD2 -0.00 0.06 0.09 -0.04 3.22 3.33 1oqkA7 ARG 85 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 1oqkA7 ILE 86 H 0.00 0.17 0.20 -0.55 8.25 8.07 1oqkA7 ILE 86 HA 0.00 0.11 0.17 -0.75 4.18 3.71 1oqkA7 ILE 86 HB 0.01 -0.11 -0.95 -0.04 1.89 0.80 1oqkA7 ILE 86 HG12 0.01 0.09 0.11 -0.04 1.49 1.66 1oqkA7 ILE 86 HG13 0.01 -0.20 -0.08 -0.04 1.21 0.90 1oqkA7 ILE 86 HG23 0.00 0.03 -0.10 -0.04 0.93 0.82 1oqkA7 ILE 86 HD13 0.00 0.02 -0.05 -0.04 0.88 0.82