============================================================================= 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 -5.250 -13.038 -9.384 -99.200 -91.000 HIS 16 0.900 12.258 7.521 1.048 -99.200 -91.000 PHE 53 1.000 1.246 -0.552 2.897 -99.200 -91.000 HIS 54 0.900 -1.454 -2.360 10.164 -99.200 -91.000 PHE 55 1.000 -3.835 -2.315 1.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA12 ARG 9 H 0.01 0.02 0.05 -0.55 8.46 7.98 1oqkA12 ARG 9 HA 0.12 -0.12 0.21 -0.75 4.34 3.79 1oqkA12 ARG 9 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.85 1oqkA12 ARG 9 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.75 1oqkA12 ARG 9 HG2 0.02 -0.04 0.04 -0.04 1.67 1.66 1oqkA12 ARG 9 HG3 -0.00 0.00 0.03 -0.04 1.67 1.67 1oqkA12 ARG 9 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1oqkA12 ARG 9 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1oqkA12 HIS 10 H 0.24 -0.01 0.13 -0.55 8.41 8.22 1oqkA12 HIS 10 HA -0.01 0.25 0.88 -0.75 4.63 5.00 1oqkA12 HIS 10 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.27 1oqkA12 HIS 10 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 1oqkA12 HIS 10 HD2 -0.00 0.01 -0.00 -0.04 6.97 6.93 1oqkA12 HIS 10 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 1oqkA12 GLU 11 H 0.09 -0.08 0.13 -0.55 8.60 8.20 1oqkA12 GLU 11 HA 0.04 0.05 0.50 -0.75 4.29 4.13 1oqkA12 GLU 11 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 1oqkA12 GLU 11 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1oqkA12 GLU 11 HG2 0.03 -0.09 0.08 -0.04 2.34 2.32 1oqkA12 GLU 11 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1oqkA12 LEU 12 H 0.02 0.04 0.17 -0.55 8.37 8.05 1oqkA12 LEU 12 HA -0.02 0.05 0.33 -0.75 4.35 3.96 1oqkA12 LEU 12 HB2 -0.06 0.28 -0.13 -0.04 1.64 1.69 1oqkA12 LEU 12 HB3 -0.02 -0.03 -0.21 -0.04 1.64 1.33 1oqkA12 LEU 12 HG -0.04 -0.07 -0.29 -0.04 1.64 1.20 1oqkA12 LEU 12 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.63 1oqkA12 LEU 12 HD23 -0.24 0.00 -0.15 -0.04 0.89 0.46 1oqkA12 ILE 13 H 0.02 0.04 0.14 -0.55 8.25 7.89 1oqkA12 ILE 13 HA 0.05 0.02 0.26 -0.75 4.18 3.76 1oqkA12 ILE 13 HB 0.02 -0.04 0.04 -0.04 1.89 1.88 1oqkA12 ILE 13 HG12 0.03 0.04 -0.14 -0.04 1.49 1.37 1oqkA12 ILE 13 HG13 0.02 -0.11 0.10 -0.04 1.21 1.17 1oqkA12 ILE 13 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1oqkA12 ILE 13 HD13 0.02 -0.02 0.11 -0.04 0.88 0.95 1oqkA12 GLY 14 H 0.03 0.30 0.20 -0.55 8.43 8.42 1oqkA12 GLY 14 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 1oqkA12 GLY 14 HA3 0.02 0.14 0.69 -0.51 4.01 4.35 1oqkA12 LEU 15 H 0.07 0.12 -0.17 -0.55 8.37 7.84 1oqkA12 LEU 15 HA 0.06 0.14 0.86 -0.75 4.35 4.65 1oqkA12 LEU 15 HB2 0.21 0.01 -0.01 -0.04 1.64 1.81 1oqkA12 LEU 15 HB3 0.16 0.01 0.03 -0.04 1.64 1.80 1oqkA12 LEU 15 HG 0.06 0.22 -0.15 -0.04 1.64 1.73 1oqkA12 LEU 15 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1oqkA12 LEU 15 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1oqkA12 SER 16 H 0.07 0.48 0.38 -0.55 8.46 8.83 1oqkA12 SER 16 HA -0.03 0.09 0.93 -0.75 4.49 4.72 1oqkA12 SER 16 HB2 -0.03 0.04 0.07 -0.04 3.95 4.00 1oqkA12 SER 16 HB3 0.00 -0.05 0.11 -0.04 3.93 3.96 1oqkA12 VAL 17 H -0.16 0.90 0.40 -0.55 8.24 8.83 1oqkA12 VAL 17 HA -0.37 0.19 0.81 -0.75 4.13 4.01 1oqkA12 VAL 17 HB -1.58 -0.01 -0.33 -0.04 2.12 0.17 1oqkA12 VAL 17 HG13 -0.43 -0.03 -0.28 -0.04 0.97 0.19 1oqkA12 VAL 17 HG23 -1.17 -0.01 -0.44 -0.04 0.95 -0.71 1oqkA12 ARG 18 H -0.14 0.61 0.26 -0.55 8.46 8.64 1oqkA12 ARG 18 HA -0.09 0.13 1.11 -0.75 4.34 4.73 1oqkA12 ARG 18 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 1oqkA12 ARG 18 HB3 -0.02 0.11 0.03 -0.04 1.80 1.88 1oqkA12 ARG 18 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.55 1oqkA12 ARG 18 HG3 -0.04 -0.06 -0.18 -0.04 1.67 1.36 1oqkA12 ARG 18 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 1oqkA12 ARG 18 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19 1oqkA12 ILE 19 H -0.04 0.68 0.31 -0.55 8.25 8.64 1oqkA12 ILE 19 HA 0.07 0.17 0.98 -0.75 4.18 4.65 1oqkA12 ILE 19 HB 0.00 0.12 0.12 -0.04 1.89 2.09 1oqkA12 ILE 19 HG12 0.03 -0.02 -0.15 -0.04 1.49 1.30 1oqkA12 ILE 19 HG13 0.19 0.01 -0.26 -0.04 1.21 1.11 1oqkA12 ILE 19 HG23 0.06 -0.05 -0.19 -0.04 0.93 0.71 1oqkA12 ILE 19 HD13 -0.15 0.02 -0.37 -0.04 0.88 0.34 1oqkA12 ALA 20 H -0.04 0.65 0.38 -0.55 8.40 8.84 1oqkA12 ALA 20 HA -0.01 0.21 0.85 -0.75 4.34 4.64 1oqkA12 ALA 20 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1oqkA12 ARG 21 H -0.03 0.29 0.22 -0.55 8.46 8.39 1oqkA12 ARG 21 HA -0.01 0.09 0.63 -0.75 4.34 4.29 1oqkA12 ARG 21 HB2 -0.04 -0.11 0.04 -0.04 1.90 1.76 1oqkA12 ARG 21 HB3 -0.02 0.07 0.02 -0.04 1.80 1.83 1oqkA12 ARG 21 HG2 -0.01 0.10 0.14 -0.04 1.67 1.86 1oqkA12 ARG 21 HG3 -0.01 -0.06 -0.60 -0.04 1.67 0.95 1oqkA12 ARG 21 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1oqkA12 ARG 21 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.04 1oqkA12 SER 22 H -0.00 0.20 0.14 -0.55 8.46 8.25 1oqkA12 SER 22 HA -0.01 0.23 1.05 -0.75 4.49 5.01 1oqkA12 SER 22 HB2 0.04 0.07 -0.18 -0.04 3.95 3.84 1oqkA12 SER 22 HB3 0.02 0.05 -0.04 -0.04 3.93 3.93 1oqkA12 VAL 23 H -0.06 0.10 -0.06 -0.55 8.24 7.66 1oqkA12 VAL 23 HA -0.14 0.13 0.37 -0.75 4.13 3.73 1oqkA12 VAL 23 HB -0.15 -0.01 0.01 -0.04 2.12 1.93 1oqkA12 VAL 23 HG13 -0.30 -0.01 -0.07 -0.04 0.97 0.55 1oqkA12 VAL 23 HG23 -0.38 0.02 -0.02 -0.04 0.95 0.52 1oqkA12 HIS 24 H -0.04 0.03 -0.39 -0.55 8.41 7.47 1oqkA12 HIS 24 HA 0.00 0.25 0.96 -0.75 4.63 5.09 1oqkA12 HIS 24 HB2 0.01 -0.03 0.08 -0.04 3.26 3.29 1oqkA12 HIS 24 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1oqkA12 HIS 24 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 1oqkA12 HIS 24 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1oqkA12 ARG 25 H 0.09 0.28 0.13 -0.55 8.46 8.40 1oqkA12 ARG 25 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1oqkA12 ARG 25 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1oqkA12 ARG 25 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 1oqkA12 ARG 25 HG2 0.02 0.05 -0.08 -0.04 1.67 1.62 1oqkA12 ARG 25 HG3 0.01 0.01 0.07 -0.04 1.67 1.73 1oqkA12 ARG 25 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1oqkA12 ARG 25 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1oqkA12 ASP 26 H 0.07 -0.02 -0.47 -0.55 8.40 7.44 1oqkA12 ASP 26 HA 0.02 0.13 0.38 -0.75 4.63 4.40 1oqkA12 ASP 26 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 1oqkA12 ASP 26 HB3 -0.00 0.06 0.04 -0.04 2.70 2.76 1oqkA12 ILE 27 H 0.07 0.25 -0.33 -0.55 8.25 7.68 1oqkA12 ILE 27 HA 0.02 0.25 0.89 -0.75 4.18 4.58 1oqkA12 ILE 27 HB 0.06 -0.07 0.04 -0.04 1.89 1.87 1oqkA12 ILE 27 HG12 0.06 -0.14 -0.20 -0.04 1.49 1.17 1oqkA12 ILE 27 HG13 0.06 -0.05 -0.01 -0.04 1.21 1.17 1oqkA12 ILE 27 HG23 0.02 -0.00 0.08 -0.04 0.93 0.98 1oqkA12 ILE 27 HD13 0.01 0.09 -0.09 -0.04 0.88 0.85 1oqkA12 GLN 28 H 0.04 0.19 0.05 -0.55 8.47 8.20 1oqkA12 GLN 28 HA 0.02 -0.08 0.31 -0.75 4.36 3.85 1oqkA12 GLN 28 HB2 0.02 -0.02 0.00 -0.04 2.15 2.11 1oqkA12 GLN 28 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 1oqkA12 GLN 28 HG2 0.01 0.17 -0.15 -0.04 2.40 2.38 1oqkA12 GLN 28 HG3 0.00 -0.24 0.05 -0.04 2.39 2.16 1oqkA12 GLN 28 HE21 0.00 0.06 -0.01 -0.04 6.97 6.99 1oqkA12 GLN 28 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1oqkA12 GLY 29 H 0.01 0.04 -0.06 -0.55 8.43 7.87 1oqkA12 GLY 29 HA2 -0.00 0.11 0.34 -0.51 4.01 3.95 1oqkA12 GLY 29 HA3 0.00 0.06 0.44 -0.51 4.01 4.01 1oqkA12 ILE 30 H -0.00 0.06 -0.40 -0.55 8.25 7.36 1oqkA12 ILE 30 HA -0.02 0.08 0.49 -0.75 4.18 3.97 1oqkA12 ILE 30 HB -0.01 0.21 0.10 -0.04 1.89 2.16 1oqkA12 ILE 30 HG12 -0.05 -0.03 -0.16 -0.04 1.49 1.21 1oqkA12 ILE 30 HG13 -0.03 -0.01 0.09 -0.04 1.21 1.22 1oqkA12 ILE 30 HG23 -0.02 -0.10 -0.04 -0.04 0.93 0.72 1oqkA12 ILE 30 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1oqkA12 SER 31 H -0.04 0.24 0.22 -0.55 8.46 8.34 1oqkA12 SER 31 HA -0.07 0.09 0.84 -0.75 4.49 4.58 1oqkA12 SER 31 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1oqkA12 SER 31 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.89 1oqkA12 GLY 32 H -0.10 0.64 0.32 -0.55 8.43 8.73 1oqkA12 GLY 32 HA2 -0.05 0.01 0.36 -0.51 4.01 3.83 1oqkA12 GLY 32 HA3 -0.07 0.07 0.45 -0.51 4.01 3.95 1oqkA12 ARG 33 H -0.05 0.09 0.03 -0.55 8.46 7.98 1oqkA12 ARG 33 HA -0.06 0.11 0.99 -0.75 4.34 4.63 1oqkA12 ARG 33 HB2 -0.02 -0.14 0.07 -0.04 1.90 1.77 1oqkA12 ARG 33 HB3 -0.02 0.02 -0.45 -0.04 1.80 1.31 1oqkA12 ARG 33 HG2 0.01 0.16 0.32 -0.04 1.67 2.12 1oqkA12 ARG 33 HG3 0.00 0.08 -0.21 -0.04 1.67 1.50 1oqkA12 ARG 33 HD2 0.00 -0.24 0.26 -0.04 3.22 3.20 1oqkA12 ARG 33 HD3 0.01 0.20 -0.02 -0.04 3.22 3.38 1oqkA12 VAL 34 H 0.00 0.46 0.37 -0.55 8.24 8.52 1oqkA12 VAL 34 HA -0.03 0.19 0.97 -0.75 4.13 4.50 1oqkA12 VAL 34 HB 0.14 0.06 -0.08 -0.04 2.12 2.20 1oqkA12 VAL 34 HG13 0.10 0.04 0.04 -0.04 0.97 1.11 1oqkA12 VAL 34 HG23 0.14 0.02 -0.13 -0.04 0.95 0.94 1oqkA12 VAL 35 H 0.01 0.44 0.34 -0.55 8.24 8.48 1oqkA12 VAL 35 HA 0.01 0.14 0.86 -0.75 4.13 4.39 1oqkA12 VAL 35 HB -0.01 -0.04 -0.51 -0.04 2.12 1.52 1oqkA12 VAL 35 HG13 -0.00 0.05 -0.27 -0.04 0.97 0.71 1oqkA12 VAL 35 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1oqkA12 ASP 36 H 0.01 0.46 0.32 -0.55 8.40 8.64 1oqkA12 ASP 36 HA 0.02 0.13 0.60 -0.75 4.63 4.62 1oqkA12 ASP 36 HB2 0.01 -0.07 -0.10 -0.04 2.71 2.50 1oqkA12 ASP 36 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 1oqkA12 GLU 37 H 0.02 0.23 0.13 -0.55 8.60 8.44 1oqkA12 GLU 37 HA 0.05 0.16 1.05 -0.75 4.29 4.80 1oqkA12 GLU 37 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.01 1oqkA12 GLU 37 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1oqkA12 GLU 37 HG2 0.04 0.02 -0.30 -0.04 2.34 2.06 1oqkA12 GLU 37 HG3 0.09 0.03 -0.03 -0.04 2.34 2.39 1oqkA12 THR 38 H 0.04 0.72 0.40 -0.55 8.28 8.89 1oqkA12 THR 38 HA 0.02 0.20 1.00 -0.75 4.39 4.85 1oqkA12 THR 38 HB 0.03 -0.00 0.19 -0.04 4.32 4.49 1oqkA12 THR 38 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1oqkA12 ARG 39 H 0.01 0.16 0.16 -0.55 8.46 8.24 1oqkA12 ARG 39 HA 0.02 0.14 0.31 -0.75 4.34 4.06 1oqkA12 ARG 39 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 1oqkA12 ARG 39 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 1oqkA12 ARG 39 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 1oqkA12 ARG 39 HG3 0.01 0.08 0.08 -0.04 1.67 1.79 1oqkA12 ARG 39 HD2 0.01 -0.08 0.03 -0.04 3.22 3.13 1oqkA12 ARG 39 HD3 0.00 0.02 0.08 -0.04 3.22 3.28 1oqkA12 ASN 40 H 0.03 -0.19 -0.74 -0.55 8.53 7.08 1oqkA12 ASN 40 HA 0.03 0.47 0.53 -0.75 4.76 5.03 1oqkA12 ASN 40 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 1oqkA12 ASN 40 HB3 0.02 -0.17 -0.09 -0.04 2.79 2.51 1oqkA12 ASN 40 HD21 0.01 0.03 -0.08 -0.04 7.03 6.96 1oqkA12 ASN 40 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.64 1oqkA12 THR 41 H 0.04 0.27 -0.02 -0.55 8.28 8.01 1oqkA12 THR 41 HA 0.05 -0.02 0.69 -0.75 4.39 4.35 1oqkA12 THR 41 HB 0.02 0.03 -0.05 -0.04 4.32 4.28 1oqkA12 THR 41 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 1oqkA12 LEU 42 H 0.04 0.73 0.29 -0.55 8.37 8.88 1oqkA12 LEU 42 HA 0.02 0.14 1.05 -0.75 4.35 4.81 1oqkA12 LEU 42 HB2 0.11 -0.00 -0.15 -0.04 1.64 1.56 1oqkA12 LEU 42 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 1oqkA12 LEU 42 HG -0.49 -0.00 -0.15 -0.04 1.64 0.95 1oqkA12 LEU 42 HD13 -0.23 0.01 -0.47 -0.04 0.93 0.19 1oqkA12 LEU 42 HD23 0.06 -0.00 0.03 -0.04 0.89 0.93 1oqkA12 ARG 43 H -0.00 0.44 0.22 -0.55 8.46 8.56 1oqkA12 ARG 43 HA -0.03 0.12 1.03 -0.75 4.34 4.71 1oqkA12 ARG 43 HB2 -0.00 -0.02 -0.08 -0.04 1.90 1.75 1oqkA12 ARG 43 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.73 1oqkA12 ARG 43 HG2 -0.01 0.01 -0.40 -0.04 1.67 1.23 1oqkA12 ARG 43 HG3 -0.01 -0.00 -0.36 -0.04 1.67 1.25 1oqkA12 ARG 43 HD2 -0.01 0.05 -0.21 -0.04 3.22 3.02 1oqkA12 ARG 43 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.02 1oqkA12 ILE 44 H -0.05 0.78 0.25 -0.55 8.25 8.68 1oqkA12 ILE 44 HA -0.07 0.00 0.95 -0.75 4.18 4.31 1oqkA12 ILE 44 HB -0.07 0.21 0.22 -0.04 1.89 2.21 1oqkA12 ILE 44 HG12 -0.19 0.07 -0.18 -0.04 1.49 1.14 1oqkA12 ILE 44 HG13 -0.16 -0.08 -0.25 -0.04 1.21 0.67 1oqkA12 ILE 44 HG23 -0.07 -0.10 -0.22 -0.04 0.93 0.49 1oqkA12 ILE 44 HD13 -0.16 -0.02 -0.23 -0.04 0.88 0.44 1oqkA12 GLU 45 H -0.02 -0.01 -0.75 -0.55 8.60 7.26 1oqkA12 GLU 45 HA -0.02 0.34 1.03 -0.75 4.29 4.89 1oqkA12 GLU 45 HB2 -0.01 -0.06 -0.25 -0.04 2.09 1.74 1oqkA12 GLU 45 HB3 -0.00 0.14 -0.08 -0.04 1.99 2.01 1oqkA12 GLU 45 HG2 -0.00 -0.05 -0.45 -0.04 2.34 1.80 1oqkA12 GLU 45 HG3 -0.00 0.00 -0.24 -0.04 2.34 2.06 1oqkA12 MET 46 H -0.01 0.64 0.22 -0.55 8.47 8.77 1oqkA12 MET 46 HA -0.01 0.19 0.97 -0.75 4.52 4.92 1oqkA12 MET 46 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 1oqkA12 MET 46 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.97 1oqkA12 MET 46 HG2 -0.01 0.33 0.30 -0.04 2.63 3.21 1oqkA12 MET 46 HG3 -0.01 -0.17 0.04 -0.04 2.56 2.38 1oqkA12 MET 46 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.05 1oqkA12 ASP 47 H -0.00 0.25 0.17 -0.55 8.40 8.27 1oqkA12 ASP 47 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1oqkA12 ASP 47 HB2 0.00 -0.01 0.09 -0.04 2.71 2.76 1oqkA12 ASP 47 HB3 0.00 0.06 0.08 -0.04 2.70 2.81 1oqkA12 ASP 48 H -0.00 -0.02 -0.61 -0.55 8.40 7.22 1oqkA12 ASP 48 HA -0.00 0.09 0.36 -0.75 4.63 4.33 1oqkA12 ASP 48 HB2 -0.01 -0.05 -0.01 -0.04 2.71 2.61 1oqkA12 ASP 48 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 1oqkA12 GLY 49 H -0.00 0.65 -0.39 -0.55 8.43 8.14 1oqkA12 GLY 49 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.71 1oqkA12 GLY 49 HA3 -0.00 0.15 0.71 -0.51 4.01 4.36 1oqkA12 ARG 50 H -0.01 0.14 0.02 -0.55 8.46 8.06 1oqkA12 ARG 50 HA -0.01 0.21 0.90 -0.75 4.34 4.69 1oqkA12 ARG 50 HB2 -0.01 -0.11 0.12 -0.04 1.90 1.86 1oqkA12 ARG 50 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 1oqkA12 ARG 50 HG2 -0.01 -0.01 -0.30 -0.04 1.67 1.30 1oqkA12 ARG 50 HG3 -0.01 0.00 -0.06 -0.04 1.67 1.56 1oqkA12 ARG 50 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1oqkA12 ARG 50 HD3 -0.01 0.14 -0.18 -0.04 3.22 3.14 1oqkA12 GLU 51 H -0.01 0.25 0.12 -0.55 8.60 8.42 1oqkA12 GLU 51 HA -0.02 0.40 1.20 -0.75 4.29 5.12 1oqkA12 GLU 51 HB2 -0.01 -0.02 -0.12 -0.04 2.09 1.90 1oqkA12 GLU 51 HB3 -0.01 -0.03 -0.14 -0.04 1.99 1.77 1oqkA12 GLU 51 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 1oqkA12 GLU 51 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.36 1oqkA12 ILE 52 H -0.03 0.83 0.30 -0.55 8.25 8.81 1oqkA12 ILE 52 HA -0.02 0.12 1.01 -0.75 4.18 4.54 1oqkA12 ILE 52 HB -0.02 -0.02 -0.06 -0.04 1.89 1.74 1oqkA12 ILE 52 HG12 -0.02 0.25 -0.16 -0.04 1.49 1.52 1oqkA12 ILE 52 HG13 -0.01 -0.06 0.09 -0.04 1.21 1.19 1oqkA12 ILE 52 HG23 -0.04 0.01 0.03 -0.04 0.93 0.89 1oqkA12 ILE 52 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1oqkA12 THR 53 H -0.01 0.14 0.14 -0.55 8.28 8.00 1oqkA12 THR 53 HA -0.02 -0.04 0.56 -0.75 4.39 4.14 1oqkA12 THR 53 HB -0.00 -0.00 0.05 -0.04 4.32 4.33 1oqkA12 THR 53 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.19 1oqkA12 VAL 54 H -0.01 0.30 0.26 -0.55 8.24 8.24 1oqkA12 VAL 54 HA 0.01 0.11 0.73 -0.75 4.13 4.22 1oqkA12 VAL 54 HB -0.08 0.11 0.04 -0.04 2.12 2.15 1oqkA12 VAL 54 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1oqkA12 VAL 54 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.56 1oqkA12 PRO 55 HA 0.06 0.08 0.59 -0.51 4.44 4.66 1oqkA12 PRO 55 HB2 0.08 -0.10 0.01 -0.04 2.28 2.23 1oqkA12 PRO 55 HB3 0.12 0.10 0.11 -0.04 2.02 2.30 1oqkA12 PRO 55 HG2 0.08 -0.07 0.09 -0.04 2.03 2.09 1oqkA12 PRO 55 HG3 0.15 0.04 0.06 -0.04 2.03 2.25 1oqkA12 PRO 55 HD2 0.05 0.15 0.20 -0.04 3.68 4.04 1oqkA12 PRO 55 HD3 0.05 0.18 0.13 -0.04 3.65 3.98 1oqkA12 LYS 56 H 0.07 0.27 0.11 -0.55 8.42 8.32 1oqkA12 LYS 56 HA 0.16 0.13 0.69 -0.75 4.32 4.54 1oqkA12 LYS 56 HB2 0.07 -0.04 -0.38 -0.04 1.87 1.47 1oqkA12 LYS 56 HB3 0.08 0.25 -0.02 -0.04 1.79 2.07 1oqkA12 LYS 56 HG2 0.25 0.00 -0.14 -0.04 1.46 1.52 1oqkA12 LYS 56 HG3 0.11 -0.16 -0.45 -0.04 1.46 0.92 1oqkA12 LYS 56 HD2 0.07 -0.05 -0.10 -0.04 1.69 1.56 1oqkA12 LYS 56 HD3 0.10 0.07 -0.09 -0.04 1.68 1.72 1oqkA12 LYS 56 HE2 0.09 -0.06 -0.04 -0.04 2.99 2.93 1oqkA12 LYS 56 HE3 0.09 -0.10 0.07 -0.04 2.99 3.00 1oqkA12 GLY 57 H 0.04 -0.04 -0.14 -0.55 8.43 7.74 1oqkA12 GLY 57 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 1oqkA12 GLY 57 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.74 1oqkA12 ILE 58 H -0.03 -0.07 -0.45 -0.55 8.25 7.16 1oqkA12 ILE 58 HA -0.05 0.21 0.00 -0.75 4.18 3.59 1oqkA12 ILE 58 HB -0.08 -0.12 0.03 -0.04 1.89 1.68 1oqkA12 ILE 58 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.34 1oqkA12 ILE 58 HG13 -0.04 0.40 0.12 -0.04 1.21 1.65 1oqkA12 ILE 58 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1oqkA12 ILE 58 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.47 1oqkA12 ALA 59 H -0.04 0.40 -0.24 -0.55 8.40 7.98 1oqkA12 ALA 59 HA -0.03 0.37 1.26 -0.75 4.34 5.19 1oqkA12 ALA 59 HB3 0.18 0.01 0.05 -0.04 1.41 1.62 1oqkA12 VAL 60 H -0.10 0.62 0.29 -0.55 8.24 8.50 1oqkA12 VAL 60 HA -0.40 -0.13 0.80 -0.75 4.13 3.64 1oqkA12 VAL 60 HB -0.13 -0.01 0.11 -0.04 2.12 2.05 1oqkA12 VAL 60 HG13 -0.08 0.05 0.18 -0.04 0.97 1.07 1oqkA12 VAL 60 HG23 -0.19 0.01 -0.07 -0.04 0.95 0.66 1oqkA12 PHE 61 H -0.63 0.51 0.41 -0.55 8.34 8.07 1oqkA12 PHE 61 HA -0.32 0.13 0.86 -0.75 4.62 4.54 1oqkA12 PHE 61 HB2 -0.24 0.03 -0.27 -0.04 3.15 2.63 1oqkA12 PHE 61 HB3 -0.15 -0.05 -0.22 -0.04 3.06 2.60 1oqkA12 PHE 61 HD2 0.04 -0.08 -0.29 -0.04 7.28 6.91 1oqkA12 PHE 61 HE2 0.22 -0.04 -0.08 -0.04 7.38 7.44 1oqkA12 PHE 61 HZ 0.10 -0.02 -0.10 -0.04 7.32 7.25 1oqkA12 HIS 62 H -0.06 0.47 0.33 -0.55 8.41 8.60 1oqkA12 HIS 62 HA 0.29 0.02 1.14 -0.75 4.63 5.33 1oqkA12 HIS 62 HB2 0.07 -0.04 0.13 -0.04 3.26 3.38 1oqkA12 HIS 62 HB3 0.11 0.30 0.20 -0.04 3.20 3.77 1oqkA12 HIS 62 HD2 0.03 0.04 -0.03 -0.04 6.97 6.97 1oqkA12 HIS 62 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 1oqkA12 PHE 63 H 0.61 0.21 0.07 -0.55 8.34 8.68 1oqkA12 PHE 63 HA 0.06 0.24 1.01 -0.75 4.62 5.18 1oqkA12 PHE 63 HB2 0.07 -0.12 -0.00 -0.04 3.15 3.07 1oqkA12 PHE 63 HB3 0.04 0.06 0.02 -0.04 3.06 3.14 1oqkA12 PHE 63 HD2 0.10 -0.03 -0.22 -0.04 7.28 7.09 1oqkA12 PHE 63 HE2 0.26 0.00 -0.20 -0.04 7.38 7.40 1oqkA12 PHE 63 HZ -0.09 -0.00 -0.18 -0.04 7.32 7.01 1oqkA12 ARG 64 H 0.13 0.75 0.34 -0.55 8.46 9.13 1oqkA12 ARG 64 HA 0.09 0.32 0.98 -0.75 4.34 4.98 1oqkA12 ARG 64 HB2 0.04 -0.07 0.02 -0.04 1.90 1.86 1oqkA12 ARG 64 HB3 0.05 0.03 0.02 -0.04 1.80 1.86 1oqkA12 ARG 64 HG2 0.09 0.22 -0.25 -0.04 1.67 1.69 1oqkA12 ARG 64 HG3 0.07 -0.01 -0.28 -0.04 1.67 1.40 1oqkA12 ARG 64 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 1oqkA12 ARG 64 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.14 1oqkA12 THR 65 H 0.06 0.52 0.31 -0.55 8.28 8.62 1oqkA12 THR 65 HA 0.05 0.25 1.07 -0.75 4.39 5.01 1oqkA12 THR 65 HB 0.03 -0.09 0.14 -0.04 4.32 4.37 1oqkA12 THR 65 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 1oqkA12 PRO 66 HA 0.02 0.10 0.37 -0.51 4.44 4.42 1oqkA12 PRO 66 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 1oqkA12 PRO 66 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1oqkA12 PRO 66 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 1oqkA12 PRO 66 HG3 0.02 0.09 0.14 -0.04 2.03 2.23 1oqkA12 PRO 66 HD2 0.03 0.11 0.35 -0.04 3.68 4.12 1oqkA12 PRO 66 HD3 0.02 0.18 0.25 -0.04 3.65 4.07 1oqkA12 GLN 67 H 0.02 0.03 -0.47 -0.55 8.47 7.51 1oqkA12 GLN 67 HA 0.01 0.10 0.38 -0.75 4.36 4.09 1oqkA12 GLN 67 HB2 0.02 -0.05 -0.07 -0.04 2.15 2.00 1oqkA12 GLN 67 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1oqkA12 GLN 67 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1oqkA12 GLN 67 HG3 0.01 -0.07 0.01 -0.04 2.39 2.31 1oqkA12 GLN 67 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1oqkA12 GLN 67 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1oqkA12 GLY 68 H 0.02 0.56 -0.36 -0.55 8.43 8.11 1oqkA12 GLY 68 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1oqkA12 GLY 68 HA3 0.01 0.17 0.85 -0.51 4.01 4.53 1oqkA12 GLU 69 H 0.03 0.24 0.26 -0.55 8.60 8.58 1oqkA12 GLU 69 HA 0.02 0.25 0.96 -0.75 4.29 4.76 1oqkA12 GLU 69 HB2 0.03 -0.12 0.05 -0.04 2.09 2.01 1oqkA12 GLU 69 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1oqkA12 GLU 69 HG2 0.01 0.12 -0.17 -0.04 2.34 2.26 1oqkA12 GLU 69 HG3 0.02 -0.10 -0.36 -0.04 2.34 1.86 1oqkA12 LEU 70 H 0.02 0.22 0.14 -0.55 8.37 8.21 1oqkA12 LEU 70 HA 0.06 0.29 1.10 -0.75 4.35 5.04 1oqkA12 LEU 70 HB2 0.02 0.01 -0.09 -0.04 1.64 1.54 1oqkA12 LEU 70 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 1oqkA12 LEU 70 HG -0.01 -0.02 -0.27 -0.04 1.64 1.30 1oqkA12 LEU 70 HD13 0.04 0.04 0.03 -0.04 0.93 1.00 1oqkA12 LEU 70 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1oqkA12 VAL 71 H 0.14 0.82 0.31 -0.55 8.24 8.95 1oqkA12 VAL 71 HA 0.05 0.19 0.98 -0.75 4.13 4.60 1oqkA12 VAL 71 HB 0.14 -0.06 0.01 -0.04 2.12 2.17 1oqkA12 VAL 71 HG13 -0.02 0.03 0.03 -0.04 0.97 0.96 1oqkA12 VAL 71 HG23 0.02 0.00 -0.23 -0.04 0.95 0.71 1oqkA12 GLU 72 H 0.09 0.23 0.23 -0.55 8.60 8.61 1oqkA12 GLU 72 HA 0.46 0.15 1.07 -0.75 4.29 5.22 1oqkA12 GLU 72 HB2 0.28 -0.03 -0.00 -0.04 2.09 2.30 1oqkA12 GLU 72 HB3 0.04 0.05 -0.11 -0.04 1.99 1.93 1oqkA12 GLU 72 HG2 0.04 -0.01 0.08 -0.04 2.34 2.41 1oqkA12 GLU 72 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.29 1oqkA12 ILE 73 H 0.20 0.45 0.22 -0.55 8.25 8.57 1oqkA12 ILE 73 HA 0.03 0.09 0.75 -0.75 4.18 4.29 1oqkA12 ILE 73 HB 0.60 0.08 0.10 -0.04 1.89 2.63 1oqkA12 ILE 73 HG12 0.19 -0.15 -0.73 -0.04 1.49 0.75 1oqkA12 ILE 73 HG13 0.01 -0.02 -0.16 -0.04 1.21 1.01 1oqkA12 ILE 73 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.81 1oqkA12 ILE 73 HD13 -0.02 0.00 0.09 -0.04 0.88 0.92 1oqkA12 ASP 74 H -0.07 0.21 0.07 -0.55 8.40 8.06 1oqkA12 ASP 74 HA -0.22 0.01 0.61 -0.75 4.63 4.28 1oqkA12 ASP 74 HB2 -0.08 -0.04 0.05 -0.04 2.71 2.59 1oqkA12 ASP 74 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 1oqkA12 GLY 75 H -0.48 0.26 0.08 -0.55 8.43 7.74 1oqkA12 GLY 75 HA2 -0.19 0.13 0.33 -0.51 4.01 3.77 1oqkA12 GLY 75 HA3 -0.24 0.13 0.36 -0.51 4.01 3.75 1oqkA12 ARG 76 H -0.12 -0.01 -0.78 -0.55 8.46 6.99 1oqkA12 ARG 76 HA -0.05 0.19 0.58 -0.75 4.34 4.31 1oqkA12 ARG 76 HB2 -0.06 -0.05 -0.03 -0.04 1.90 1.72 1oqkA12 ARG 76 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.63 1oqkA12 ARG 76 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 1oqkA12 ARG 76 HG3 -0.04 0.03 0.10 -0.04 1.67 1.72 1oqkA12 ARG 76 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1oqkA12 ARG 76 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1oqkA12 ALA 77 H -0.06 0.44 -0.24 -0.55 8.40 7.99 1oqkA12 ALA 77 HA -0.02 0.17 0.79 -0.75 4.34 4.52 1oqkA12 ALA 77 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1oqkA12 LEU 78 H -0.02 0.19 -0.46 -0.55 8.37 7.53 1oqkA12 LEU 78 HA 0.01 0.16 0.73 -0.75 4.35 4.50 1oqkA12 LEU 78 HB2 0.05 0.12 0.11 -0.04 1.64 1.87 1oqkA12 LEU 78 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 1oqkA12 LEU 78 HG 0.13 -0.06 -0.11 -0.04 1.64 1.55 1oqkA12 LEU 78 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 1oqkA12 LEU 78 HD23 -0.03 -0.08 -0.25 -0.04 0.89 0.49 1oqkA12 VAL 79 H -0.00 0.01 -0.69 -0.55 8.24 7.01 1oqkA12 VAL 79 HA 0.00 -0.04 0.34 -0.75 4.13 3.67 1oqkA12 VAL 79 HB -0.01 0.09 0.12 -0.04 2.12 2.28 1oqkA12 VAL 79 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1oqkA12 VAL 79 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1oqkA12 ALA 80 H 0.01 -0.04 0.17 -0.55 8.40 8.00 1oqkA12 ALA 80 HA 0.02 -0.03 0.44 -0.75 4.34 4.01 1oqkA12 ALA 80 HB3 0.02 -0.04 0.16 -0.04 1.41 1.51 1oqkA12 ARG 81 H 0.01 -0.04 -0.04 -0.55 8.46 7.85 1oqkA12 ARG 81 HA 0.01 0.24 0.34 -0.75 4.34 4.18 1oqkA12 ARG 81 HB2 0.01 -0.04 -0.18 -0.04 1.90 1.65 1oqkA12 ARG 81 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 1oqkA12 ARG 81 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 1oqkA12 ARG 81 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.47 1oqkA12 ARG 81 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1oqkA12 ARG 81 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 1oqkA12 PRO 82 HA 0.00 0.11 0.34 -0.51 4.44 4.39 1oqkA12 PRO 82 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1oqkA12 PRO 82 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1oqkA12 PRO 82 HG2 0.00 0.03 0.09 -0.04 2.03 2.10 1oqkA12 PRO 82 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1oqkA12 PRO 82 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 1oqkA12 PRO 82 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 1oqkA12 GLU 83 H 0.01 0.02 -0.89 -0.55 8.60 7.19 1oqkA12 GLU 83 HA 0.01 0.09 0.40 -0.75 4.29 4.03 1oqkA12 GLU 83 HB2 0.01 -0.04 -0.12 -0.04 2.09 1.89 1oqkA12 GLU 83 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1oqkA12 GLU 83 HG2 0.00 -0.05 -0.06 -0.04 2.34 2.19 1oqkA12 GLU 83 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1oqkA12 GLU 84 H 0.01 0.32 -1.22 -0.55 8.60 7.16 1oqkA12 GLU 84 HA 0.01 -0.15 0.12 -0.75 4.29 3.51 1oqkA12 GLU 84 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 1oqkA12 GLU 84 HB3 0.01 -0.13 0.05 -0.04 1.99 1.88 1oqkA12 GLU 84 HG2 0.01 0.06 -0.45 -0.04 2.34 1.92 1oqkA12 GLU 84 HG3 0.01 0.05 -0.22 -0.04 2.34 2.13 1oqkA12 ARG 85 H 0.01 0.02 -1.16 -0.55 8.46 6.78 1oqkA12 ARG 85 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1oqkA12 ARG 85 HB2 0.01 0.01 0.17 -0.04 1.90 2.04 1oqkA12 ARG 85 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 1oqkA12 ARG 85 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1oqkA12 ARG 85 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1oqkA12 ARG 85 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1oqkA12 ARG 85 HD3 0.01 0.02 0.00 -0.04 3.22 3.20 1oqkA12 ILE 86 H 0.02 0.62 0.36 -0.55 8.25 8.69 1oqkA12 ILE 86 HA 0.01 0.06 0.11 -0.75 4.18 3.60 1oqkA12 ILE 86 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1oqkA12 ILE 86 HG12 0.03 -0.06 0.11 -0.04 1.49 1.52 1oqkA12 ILE 86 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 1oqkA12 ILE 86 HG23 0.02 -0.02 0.04 -0.04 0.93 0.93 1oqkA12 ILE 86 HD13 0.03 -0.04 0.19 -0.04 0.88 1.02