============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 60.892 -6.017 0.338 -99.200 -91.000 TYR 6 0.840 56.919 -2.472 3.769 -99.200 -91.000 TYR 24 0.840 66.117 7.168 -1.875 -99.200 -91.000 TYR 31 0.840 74.813 5.611 3.508 -99.200 -91.000 HIS 32 0.900 75.452 13.842 1.338 -99.200 -91.000 PHE 46 1.000 73.951 3.088 -1.153 -99.200 -91.000 TYR 53 0.840 59.594 5.336 -1.940 -99.200 -91.000 TYR 65 0.840 57.248 -6.743 -1.982 -99.200 -91.000 TYR 68 0.840 59.733 -11.416 1.788 -99.200 -91.000 HIS 70 0.900 48.500 -16.881 0.671 -99.200 -91.000 PHE 73 1.000 52.294 -16.627 9.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA17 ALA 1 HA 0.01 0.02 0.10 -0.75 4.34 3.71 1bqzA17 ALA 1 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 1bqzA17 LYS 2 H -0.01 0.25 0.03 -0.55 8.42 8.14 1bqzA17 LYS 2 HA -0.02 -0.05 0.31 -0.75 4.32 3.81 1bqzA17 LYS 2 HB2 0.00 0.19 -0.28 -0.04 1.87 1.74 1bqzA17 LYS 2 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 1bqzA17 LYS 2 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1bqzA17 LYS 2 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 1bqzA17 LYS 2 HD2 -0.00 0.04 -0.10 -0.04 1.69 1.59 1bqzA17 LYS 2 HD3 0.00 0.06 -0.29 -0.04 1.68 1.41 1bqzA17 LYS 2 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 1bqzA17 LYS 2 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1bqzA17 GLN 3 H -0.03 0.10 -0.27 -0.55 8.47 7.72 1bqzA17 GLN 3 HA -0.02 0.27 0.66 -0.75 4.36 4.51 1bqzA17 GLN 3 HB2 -0.01 -0.02 -0.08 -0.04 2.15 1.99 1bqzA17 GLN 3 HB3 -0.02 -0.08 0.15 -0.04 2.02 2.04 1bqzA17 GLN 3 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 1bqzA17 GLN 3 HG3 0.01 0.29 -0.25 -0.04 2.39 2.41 1bqzA17 GLN 3 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1bqzA17 GLN 3 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1bqzA17 ASP 4 H -0.11 0.26 -0.36 -0.55 8.40 7.64 1bqzA17 ASP 4 HA -0.61 0.24 0.89 -0.75 4.63 4.40 1bqzA17 ASP 4 HB2 -0.28 0.12 0.01 -0.04 2.71 2.52 1bqzA17 ASP 4 HB3 -0.15 0.01 -0.00 -0.04 2.70 2.52 1bqzA17 TYR 5 H -0.25 0.36 -0.03 -0.55 8.29 7.82 1bqzA17 TYR 5 HA -0.05 0.11 0.32 -0.75 4.56 4.19 1bqzA17 TYR 5 HB2 -0.23 0.03 0.10 -0.04 3.06 2.92 1bqzA17 TYR 5 HB3 -0.05 0.07 0.09 -0.04 2.98 3.05 1bqzA17 TYR 5 HD2 0.14 0.01 -0.02 -0.04 7.15 7.23 1bqzA17 TYR 5 HE2 -0.17 0.12 -0.01 -0.04 6.85 6.74 1bqzA17 TYR 6 H 0.31 0.13 0.11 -0.55 8.29 8.29 1bqzA17 TYR 6 HA 0.04 -0.06 0.25 -0.75 4.56 4.04 1bqzA17 TYR 6 HB2 0.09 0.07 0.07 -0.04 3.06 3.24 1bqzA17 TYR 6 HB3 0.05 -0.02 -0.77 -0.04 2.98 2.19 1bqzA17 TYR 6 HD2 0.22 -0.03 -0.04 -0.04 7.15 7.25 1bqzA17 TYR 6 HE2 0.07 -0.09 -0.20 -0.04 6.85 6.59 1bqzA17 GLU 7 H 0.00 1.10 -0.51 -0.55 8.60 8.65 1bqzA17 GLU 7 HA 0.04 0.22 0.60 -0.75 4.29 4.39 1bqzA17 GLU 7 HB2 -0.04 -0.06 -0.01 -0.04 2.09 1.94 1bqzA17 GLU 7 HB3 -0.03 0.22 -0.28 -0.04 1.99 1.87 1bqzA17 GLU 7 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1bqzA17 GLU 7 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1bqzA17 ILE 8 H -0.03 -0.14 -0.87 -0.55 8.25 6.66 1bqzA17 ILE 8 HA 0.02 0.07 0.24 -0.75 4.18 3.76 1bqzA17 ILE 8 HB 0.01 0.08 0.18 -0.04 1.89 2.11 1bqzA17 ILE 8 HG12 -0.05 -0.18 -0.44 -0.04 1.49 0.78 1bqzA17 ILE 8 HG13 0.08 -0.09 -0.01 -0.04 1.21 1.14 1bqzA17 ILE 8 HG23 0.03 0.02 -0.31 -0.04 0.93 0.64 1bqzA17 ILE 8 HD13 0.03 0.07 -0.04 -0.04 0.88 0.89 1bqzA17 LEU 9 H -0.01 0.48 -0.33 -0.55 8.37 7.97 1bqzA17 LEU 9 HA 0.04 0.06 0.44 -0.75 4.35 4.14 1bqzA17 LEU 9 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.57 1bqzA17 LEU 9 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1bqzA17 LEU 9 HG -0.05 -0.04 -0.07 -0.04 1.64 1.44 1bqzA17 LEU 9 HD13 -0.19 -0.03 -0.16 -0.04 0.93 0.51 1bqzA17 LEU 9 HD23 -0.21 -0.02 -0.00 -0.04 0.89 0.62 1bqzA17 GLY 10 H 0.02 0.02 -0.57 -0.55 8.43 7.36 1bqzA17 GLY 10 HA2 0.02 0.09 0.37 -0.51 4.01 3.97 1bqzA17 GLY 10 HA3 0.01 0.10 0.80 -0.51 4.01 4.42 1bqzA17 VAL 11 H 0.05 0.18 0.13 -0.55 8.24 8.06 1bqzA17 VAL 11 HA 0.05 0.14 0.75 -0.75 4.13 4.31 1bqzA17 VAL 11 HB 0.18 0.00 0.11 -0.04 2.12 2.37 1bqzA17 VAL 11 HG13 0.05 -0.04 0.02 -0.04 0.97 0.96 1bqzA17 VAL 11 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 1bqzA17 SER 12 H 0.07 0.04 0.18 -0.55 8.46 8.20 1bqzA17 SER 12 HA 0.02 0.21 0.61 -0.75 4.49 4.58 1bqzA17 SER 12 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 1bqzA17 SER 12 HB3 -0.04 -0.15 -0.02 -0.04 3.93 3.67 1bqzA17 LYS 13 H -0.04 0.25 0.16 -0.55 8.42 8.24 1bqzA17 LYS 13 HA -0.36 -0.03 0.34 -0.75 4.32 3.52 1bqzA17 LYS 13 HB2 -0.04 0.10 0.15 -0.04 1.87 2.03 1bqzA17 LYS 13 HB3 0.00 0.00 0.19 -0.04 1.79 1.94 1bqzA17 LYS 13 HG2 -0.09 -0.20 0.07 -0.04 1.46 1.20 1bqzA17 LYS 13 HG3 -0.13 0.03 -0.19 -0.04 1.46 1.14 1bqzA17 LYS 13 HD2 0.05 0.49 0.18 -0.04 1.69 2.37 1bqzA17 LYS 13 HD3 0.02 -0.07 0.08 -0.04 1.68 1.68 1bqzA17 LYS 13 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1bqzA17 LYS 13 HE3 0.04 0.05 -0.00 -0.04 2.99 3.04 1bqzA17 THR 14 H -0.22 -0.08 -0.77 -0.55 8.28 6.66 1bqzA17 THR 14 HA -0.32 0.23 0.81 -0.75 4.39 4.37 1bqzA17 THR 14 HB -0.09 0.04 0.13 -0.04 4.32 4.36 1bqzA17 THR 14 HG23 -0.10 -0.01 -0.10 -0.04 1.22 0.97 1bqzA17 ALA 15 H -0.18 0.97 -0.16 -0.55 8.40 8.48 1bqzA17 ALA 15 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1bqzA17 ALA 15 HB3 0.22 -0.04 0.24 -0.04 1.41 1.79 1bqzA17 GLU 16 H 0.11 0.12 0.22 -0.55 8.60 8.50 1bqzA17 GLU 16 HA 0.09 0.29 0.50 -0.75 4.29 4.41 1bqzA17 GLU 16 HB2 0.04 -0.02 -0.26 -0.04 2.09 1.80 1bqzA17 GLU 16 HB3 0.03 -0.28 0.15 -0.04 1.99 1.85 1bqzA17 GLU 16 HG2 0.04 -0.02 0.20 -0.04 2.34 2.52 1bqzA17 GLU 16 HG3 0.04 0.48 0.20 -0.04 2.34 3.01 1bqzA17 GLU 17 H 0.03 0.31 0.15 -0.55 8.60 8.55 1bqzA17 GLU 17 HA -0.07 0.10 0.59 -0.75 4.29 4.16 1bqzA17 GLU 17 HB2 0.10 0.04 0.09 -0.04 2.09 2.29 1bqzA17 GLU 17 HB3 0.03 0.12 -0.01 -0.04 1.99 2.08 1bqzA17 GLU 17 HG2 0.04 0.10 0.03 -0.04 2.34 2.47 1bqzA17 GLU 17 HG3 0.04 -0.12 -0.01 -0.04 2.34 2.20 1bqzA17 ARG 18 H 0.03 0.10 -0.16 -0.55 8.46 7.87 1bqzA17 ARG 18 HA 0.04 0.20 0.55 -0.75 4.34 4.38 1bqzA17 ARG 18 HB2 0.03 0.10 0.02 -0.04 1.90 2.00 1bqzA17 ARG 18 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1bqzA17 ARG 18 HG2 0.03 0.03 0.05 -0.04 1.67 1.73 1bqzA17 ARG 18 HG3 0.03 -0.29 0.04 -0.04 1.67 1.41 1bqzA17 ARG 18 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 1bqzA17 ARG 18 HD3 0.02 0.05 -0.08 -0.04 3.22 3.18 1bqzA17 GLU 19 H 0.03 0.04 -0.20 -0.55 8.60 7.92 1bqzA17 GLU 19 HA 0.03 0.26 0.73 -0.75 4.29 4.55 1bqzA17 GLU 19 HB2 0.03 0.08 -0.01 -0.04 2.09 2.15 1bqzA17 GLU 19 HB3 0.02 0.11 0.03 -0.04 1.99 2.12 1bqzA17 GLU 19 HG2 0.03 -0.08 0.00 -0.04 2.34 2.25 1bqzA17 GLU 19 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1bqzA17 ILE 20 H -0.00 -0.00 -0.33 -0.55 8.25 7.36 1bqzA17 ILE 20 HA -0.04 0.14 0.54 -0.75 4.18 4.06 1bqzA17 ILE 20 HB -0.15 0.14 0.33 -0.04 1.89 2.18 1bqzA17 ILE 20 HG12 -0.46 -0.03 -0.11 -0.04 1.49 0.85 1bqzA17 ILE 20 HG13 -0.17 -0.01 0.00 -0.04 1.21 0.99 1bqzA17 ILE 20 HG23 -0.76 0.00 -0.18 -0.04 0.93 -0.05 1bqzA17 ILE 20 HD13 -0.06 -0.05 0.01 -0.04 0.88 0.74 1bqzA17 ARG 21 H 0.08 0.38 -0.08 -0.55 8.46 8.29 1bqzA17 ARG 21 HA 0.40 0.05 0.28 -0.75 4.34 4.31 1bqzA17 ARG 21 HB2 0.14 -0.00 0.04 -0.04 1.90 2.04 1bqzA17 ARG 21 HB3 0.22 0.07 0.19 -0.04 1.80 2.23 1bqzA17 ARG 21 HG2 0.08 -0.04 0.12 -0.04 1.67 1.79 1bqzA17 ARG 21 HG3 0.08 -0.35 -0.20 -0.04 1.67 1.15 1bqzA17 ARG 21 HD2 0.05 0.02 -0.22 -0.04 3.22 3.03 1bqzA17 ARG 21 HD3 0.07 -0.03 -0.63 -0.04 3.22 2.59 1bqzA17 LYS 22 H 0.08 -0.06 -1.15 -0.55 8.42 6.73 1bqzA17 LYS 22 HA 0.04 0.08 0.39 -0.75 4.32 4.08 1bqzA17 LYS 22 HB2 0.04 0.37 0.16 -0.04 1.87 2.39 1bqzA17 LYS 22 HB3 0.03 0.12 0.12 -0.04 1.79 2.02 1bqzA17 LYS 22 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1bqzA17 LYS 22 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 1bqzA17 LYS 22 HD2 0.01 -0.16 -0.17 -0.04 1.69 1.33 1bqzA17 LYS 22 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1bqzA17 LYS 22 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1bqzA17 LYS 22 HE3 0.01 -0.01 -0.18 -0.04 2.99 2.77 1bqzA17 ALA 23 H 0.05 0.74 0.01 -0.55 8.40 8.66 1bqzA17 ALA 23 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1bqzA17 ALA 23 HB3 0.05 0.02 0.29 -0.04 1.41 1.72 1bqzA17 TYR 24 H 0.23 0.59 -0.18 -0.55 8.29 8.38 1bqzA17 TYR 24 HA 0.04 0.04 0.42 -0.75 4.56 4.31 1bqzA17 TYR 24 HB2 0.17 -0.03 -0.02 -0.04 3.06 3.14 1bqzA17 TYR 24 HB3 0.15 0.09 -0.07 -0.04 2.98 3.11 1bqzA17 TYR 24 HD2 0.07 0.00 0.00 -0.04 7.15 7.18 1bqzA17 TYR 24 HE2 0.07 0.04 0.06 -0.04 6.85 6.98 1bqzA17 LYS 25 H 0.09 0.24 -0.79 -0.55 8.42 7.40 1bqzA17 LYS 25 HA -0.09 0.05 0.72 -0.75 4.32 4.24 1bqzA17 LYS 25 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 1bqzA17 LYS 25 HB3 0.04 0.05 0.55 -0.04 1.79 2.39 1bqzA17 LYS 25 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.14 1bqzA17 LYS 25 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1bqzA17 LYS 25 HD2 0.02 -0.08 0.02 -0.04 1.69 1.60 1bqzA17 LYS 25 HD3 0.01 0.21 0.15 -0.04 1.68 2.01 1bqzA17 LYS 25 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1bqzA17 LYS 25 HE3 -0.02 0.00 -0.16 -0.04 2.99 2.77 1bqzA17 ARG 26 H -0.00 1.13 0.26 -0.55 8.46 9.30 1bqzA17 ARG 26 HA -0.05 0.08 0.63 -0.75 4.34 4.25 1bqzA17 ARG 26 HB2 -0.01 0.10 0.07 -0.04 1.90 2.02 1bqzA17 ARG 26 HB3 -0.03 0.01 -0.03 -0.04 1.80 1.71 1bqzA17 ARG 26 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 1bqzA17 ARG 26 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1bqzA17 ARG 26 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1bqzA17 ARG 26 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 1bqzA17 LEU 27 H -0.03 0.84 0.24 -0.55 8.37 8.87 1bqzA17 LEU 27 HA -0.15 0.07 0.54 -0.75 4.35 4.06 1bqzA17 LEU 27 HB2 -0.20 -0.04 0.08 -0.04 1.64 1.45 1bqzA17 LEU 27 HB3 -0.05 0.04 0.22 -0.04 1.64 1.81 1bqzA17 LEU 27 HG 0.04 -0.21 0.17 -0.04 1.64 1.59 1bqzA17 LEU 27 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.57 1bqzA17 LEU 27 HD23 0.13 -0.03 -0.21 -0.04 0.89 0.73 1bqzA17 ALA 28 H -0.09 0.24 -0.31 -0.55 8.40 7.70 1bqzA17 ALA 28 HA -0.05 0.07 0.49 -0.75 4.34 4.09 1bqzA17 ALA 28 HB3 -0.36 0.01 0.16 -0.04 1.41 1.18 1bqzA17 MET 29 H -0.12 0.31 -0.37 -0.55 8.47 7.74 1bqzA17 MET 29 HA -0.15 -0.00 0.37 -0.75 4.52 3.98 1bqzA17 MET 29 HB2 -0.15 -0.08 0.11 -0.04 2.15 1.99 1bqzA17 MET 29 HB3 -0.11 0.20 0.23 -0.04 2.03 2.31 1bqzA17 MET 29 HG2 -0.09 -0.05 0.09 -0.04 2.63 2.54 1bqzA17 MET 29 HG3 -0.13 0.03 -0.21 -0.04 2.56 2.22 1bqzA17 MET 29 HE3 -0.09 -0.02 -0.05 -0.04 2.10 1.89 1bqzA17 LYS 30 H -0.10 0.13 -0.95 -0.55 8.42 6.95 1bqzA17 LYS 30 HA -0.14 0.07 0.56 -0.75 4.32 4.06 1bqzA17 LYS 30 HB2 -0.08 0.15 0.12 -0.04 1.87 2.02 1bqzA17 LYS 30 HB3 0.04 -0.07 0.06 -0.04 1.79 1.77 1bqzA17 LYS 30 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.32 1bqzA17 LYS 30 HG3 -0.09 -0.06 -0.07 -0.04 1.46 1.20 1bqzA17 LYS 30 HD2 -0.06 -0.08 0.03 -0.04 1.69 1.54 1bqzA17 LYS 30 HD3 -0.08 0.06 0.08 -0.04 1.68 1.69 1bqzA17 LYS 30 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1bqzA17 LYS 30 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 1bqzA17 TYR 31 H 0.08 0.17 -0.33 -0.55 8.29 7.67 1bqzA17 TYR 31 HA -0.04 0.06 0.87 -0.75 4.56 4.69 1bqzA17 TYR 31 HB2 -0.18 0.27 0.24 -0.04 3.06 3.36 1bqzA17 TYR 31 HB3 -0.42 -0.13 0.21 -0.04 2.98 2.60 1bqzA17 TYR 31 HD2 -0.55 0.05 -0.31 -0.04 7.15 6.30 1bqzA17 TYR 31 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.81 1bqzA17 HIS 32 H 0.27 0.22 -0.38 -0.55 8.41 7.98 1bqzA17 HIS 32 HA -0.05 0.01 0.33 -0.75 4.63 4.17 1bqzA17 HIS 32 HB2 -0.04 -0.05 0.15 -0.04 3.26 3.28 1bqzA17 HIS 32 HB3 -0.04 0.12 0.14 -0.04 3.20 3.37 1bqzA17 HIS 32 HD2 -0.02 -0.06 0.01 -0.04 6.97 6.85 1bqzA17 HIS 32 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.56 1bqzA17 PRO 33 HA -0.14 -0.01 0.33 -0.51 4.44 4.11 1bqzA17 PRO 33 HB2 -0.16 0.05 0.20 -0.04 2.28 2.33 1bqzA17 PRO 33 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1bqzA17 PRO 33 HG2 -0.27 0.06 0.04 -0.04 2.03 1.82 1bqzA17 PRO 33 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 1bqzA17 PRO 33 HD2 -0.23 0.15 0.12 -0.04 3.68 3.68 1bqzA17 PRO 33 HD3 -0.02 0.10 0.15 -0.04 3.65 3.84 1bqzA17 ASP 34 H -0.23 0.93 -0.33 -0.55 8.40 8.23 1bqzA17 ASP 34 HA -0.17 0.18 0.74 -0.75 4.63 4.63 1bqzA17 ASP 34 HB2 0.08 0.02 -0.03 -0.04 2.71 2.73 1bqzA17 ASP 34 HB3 0.07 0.01 -0.22 -0.04 2.70 2.52 1bqzA17 ARG 35 H -0.15 0.08 0.21 -0.55 8.46 8.04 1bqzA17 ARG 35 HA -0.08 0.21 0.71 -0.75 4.34 4.43 1bqzA17 ARG 35 HB2 -0.14 -0.02 0.00 -0.04 1.90 1.70 1bqzA17 ARG 35 HB3 -0.14 0.10 -0.18 -0.04 1.80 1.53 1bqzA17 ARG 35 HG2 -0.60 0.07 0.00 -0.04 1.67 1.10 1bqzA17 ARG 35 HG3 -0.35 -0.06 0.18 -0.04 1.67 1.40 1bqzA17 ARG 35 HD2 -0.56 0.06 0.04 -0.04 3.22 2.73 1bqzA17 ARG 35 HD3 -0.17 -0.09 -0.60 -0.04 3.22 2.31 1bqzA17 ASN 36 H -0.18 0.27 0.28 -0.55 8.53 8.35 1bqzA17 ASN 36 HA 0.12 -0.02 0.39 -0.75 4.76 4.50 1bqzA17 ASN 36 HB2 -0.09 0.45 0.33 -0.04 2.88 3.53 1bqzA17 ASN 36 HB3 0.03 -0.06 -0.05 -0.04 2.79 2.67 1bqzA17 ASN 36 HD21 0.33 -0.04 0.06 -0.04 7.03 7.33 1bqzA17 ASN 36 HD22 0.23 -0.05 0.04 -0.04 7.74 7.92 1bqzA17 GLN 37 H -0.04 0.02 -0.84 -0.55 8.47 7.07 1bqzA17 GLN 37 HA 0.01 0.06 0.37 -0.75 4.36 4.04 1bqzA17 GLN 37 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.98 1bqzA17 GLN 37 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 1bqzA17 GLN 37 HG2 -0.04 -0.06 -0.13 -0.04 2.40 2.13 1bqzA17 GLN 37 HG3 -0.08 0.01 -0.25 -0.04 2.39 2.03 1bqzA17 GLN 37 HE21 -0.05 0.05 -0.07 -0.04 6.97 6.86 1bqzA17 GLN 37 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 1bqzA17 GLY 38 H 0.01 0.90 -0.46 -0.55 8.43 8.34 1bqzA17 GLY 38 HA2 0.01 0.16 0.80 -0.51 4.01 4.47 1bqzA17 GLY 38 HA3 0.00 -0.00 0.32 -0.51 4.01 3.81 1bqzA17 ASP 39 H 0.07 0.45 -0.19 -0.55 8.40 8.19 1bqzA17 ASP 39 HA 0.04 0.19 0.94 -0.75 4.63 5.05 1bqzA17 ASP 39 HB2 0.29 0.21 0.21 -0.04 2.71 3.39 1bqzA17 ASP 39 HB3 0.06 -0.31 0.12 -0.04 2.70 2.54 1bqzA17 LYS 40 H 0.01 0.33 -0.06 -0.55 8.42 8.14 1bqzA17 LYS 40 HA 0.00 0.17 0.57 -0.75 4.32 4.30 1bqzA17 LYS 40 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1bqzA17 LYS 40 HB3 -0.00 0.03 0.20 -0.04 1.79 1.97 1bqzA17 LYS 40 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 1bqzA17 LYS 40 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1bqzA17 LYS 40 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1bqzA17 LYS 40 HD3 -0.00 -0.02 0.11 -0.04 1.68 1.72 1bqzA17 LYS 40 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 1bqzA17 LYS 40 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1bqzA17 GLU 41 H -0.06 -0.08 -0.76 -0.55 8.60 7.15 1bqzA17 GLU 41 HA -0.05 0.16 0.54 -0.75 4.29 4.18 1bqzA17 GLU 41 HB2 -0.04 0.04 -0.04 -0.04 2.09 2.00 1bqzA17 GLU 41 HB3 -0.03 0.16 0.04 -0.04 1.99 2.13 1bqzA17 GLU 41 HG2 -0.02 -0.00 -0.58 -0.04 2.34 1.70 1bqzA17 GLU 41 HG3 -0.03 -0.26 -0.01 -0.04 2.34 2.00 1bqzA17 ALA 42 H -0.11 0.10 0.07 -0.55 8.40 7.90 1bqzA17 ALA 42 HA -0.28 0.13 0.47 -0.75 4.34 3.91 1bqzA17 ALA 42 HB3 -0.21 0.04 0.08 -0.04 1.41 1.28 1bqzA17 GLU 43 H -0.24 -0.05 -0.38 -0.55 8.60 7.38 1bqzA17 GLU 43 HA -0.13 0.10 0.38 -0.75 4.29 3.88 1bqzA17 GLU 43 HB2 -0.01 0.39 0.21 -0.04 2.09 2.64 1bqzA17 GLU 43 HB3 -0.07 -0.12 0.01 -0.04 1.99 1.77 1bqzA17 GLU 43 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 1bqzA17 GLU 43 HG3 0.10 -0.07 -0.07 -0.04 2.34 2.26 1bqzA17 ALA 44 H -0.15 0.23 -0.31 -0.55 8.40 7.62 1bqzA17 ALA 44 HA -0.03 0.02 0.36 -0.75 4.34 3.93 1bqzA17 ALA 44 HB3 -0.05 0.08 0.07 -0.04 1.41 1.46 1bqzA17 LYS 45 H -0.22 0.22 -0.18 -0.55 8.42 7.68 1bqzA17 LYS 45 HA 0.02 -0.06 0.35 -0.75 4.32 3.87 1bqzA17 LYS 45 HB2 -0.05 -0.04 0.13 -0.04 1.87 1.87 1bqzA17 LYS 45 HB3 -0.24 0.18 0.13 -0.04 1.79 1.82 1bqzA17 LYS 45 HG2 0.28 0.05 -0.17 -0.04 1.46 1.57 1bqzA17 LYS 45 HG3 0.09 -0.06 0.07 -0.04 1.46 1.52 1bqzA17 LYS 45 HD2 0.09 -0.01 0.00 -0.04 1.69 1.73 1bqzA17 LYS 45 HD3 0.21 -0.03 -0.01 -0.04 1.68 1.81 1bqzA17 LYS 45 HE2 0.29 0.00 -0.05 -0.04 2.99 3.18 1bqzA17 LYS 45 HE3 0.11 0.08 -0.00 -0.04 2.99 3.14 1bqzA17 PHE 46 H -0.22 0.44 -0.62 -0.55 8.34 7.39 1bqzA17 PHE 46 HA 0.21 0.07 0.52 -0.75 4.62 4.67 1bqzA17 PHE 46 HB2 0.13 0.15 0.27 -0.04 3.15 3.67 1bqzA17 PHE 46 HB3 0.23 -0.03 0.08 -0.04 3.06 3.29 1bqzA17 PHE 46 HD2 0.14 -0.01 -0.17 -0.04 7.28 7.20 1bqzA17 PHE 46 HE2 0.16 -0.03 -0.07 -0.04 7.38 7.40 1bqzA17 PHE 46 HZ 0.08 -0.02 -0.07 -0.04 7.32 7.26 1bqzA17 LYS 47 H 0.15 0.50 0.16 -0.55 8.42 8.68 1bqzA17 LYS 47 HA 0.02 0.13 0.71 -0.75 4.32 4.42 1bqzA17 LYS 47 HB2 0.04 -0.03 0.02 -0.04 1.87 1.86 1bqzA17 LYS 47 HB3 0.12 0.03 0.04 -0.04 1.79 1.94 1bqzA17 LYS 47 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.40 1bqzA17 LYS 47 HG3 0.06 0.18 0.10 -0.04 1.46 1.76 1bqzA17 LYS 47 HD2 0.01 0.09 0.20 -0.04 1.69 1.96 1bqzA17 LYS 47 HD3 0.02 -0.03 -0.49 -0.04 1.68 1.14 1bqzA17 LYS 47 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1bqzA17 LYS 47 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 1bqzA17 GLU 48 H 0.04 1.24 0.13 -0.55 8.60 9.46 1bqzA17 GLU 48 HA 0.02 -0.02 0.31 -0.75 4.29 3.85 1bqzA17 GLU 48 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 1bqzA17 GLU 48 HB3 0.05 -0.10 -0.05 -0.04 1.99 1.84 1bqzA17 GLU 48 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1bqzA17 GLU 48 HG3 0.00 -0.08 -0.45 -0.04 2.34 1.77 1bqzA17 ILE 49 H -0.02 0.39 -0.76 -0.55 8.25 7.31 1bqzA17 ILE 49 HA -0.05 -0.08 0.28 -0.75 4.18 3.57 1bqzA17 ILE 49 HB -0.48 0.23 0.04 -0.04 1.89 1.64 1bqzA17 ILE 49 HG12 0.08 0.05 -0.24 -0.04 1.49 1.33 1bqzA17 ILE 49 HG13 0.07 -0.01 0.04 -0.04 1.21 1.26 1bqzA17 ILE 49 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.77 1bqzA17 ILE 49 HD13 0.31 0.01 0.14 -0.04 0.88 1.29 1bqzA17 LYS 50 H -0.38 0.32 -0.32 -0.55 8.42 7.49 1bqzA17 LYS 50 HA -0.08 -0.01 0.36 -0.75 4.32 3.85 1bqzA17 LYS 50 HB2 -0.41 0.01 0.21 -0.04 1.87 1.64 1bqzA17 LYS 50 HB3 -0.10 0.01 0.03 -0.04 1.79 1.68 1bqzA17 LYS 50 HG2 -0.29 -0.04 0.10 -0.04 1.46 1.18 1bqzA17 LYS 50 HG3 0.09 0.02 0.05 -0.04 1.46 1.58 1bqzA17 LYS 50 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 1bqzA17 LYS 50 HD3 -0.15 -0.03 0.04 -0.04 1.68 1.50 1bqzA17 LYS 50 HE2 0.07 0.02 0.01 -0.04 2.99 3.05 1bqzA17 LYS 50 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1bqzA17 GLU 51 H -0.00 0.38 -0.89 -0.55 8.60 7.55 1bqzA17 GLU 51 HA 0.03 0.10 0.64 -0.75 4.29 4.30 1bqzA17 GLU 51 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1bqzA17 GLU 51 HB3 0.03 0.20 0.22 -0.04 1.99 2.40 1bqzA17 GLU 51 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1bqzA17 GLU 51 HG3 -0.01 -0.10 -0.10 -0.04 2.34 2.10 1bqzA17 ALA 52 H -0.00 0.60 0.09 -0.55 8.40 8.54 1bqzA17 ALA 52 HA -0.13 -0.06 0.31 -0.75 4.34 3.71 1bqzA17 ALA 52 HB3 -0.26 0.04 0.04 -0.04 1.41 1.19 1bqzA17 TYR 53 H 0.11 0.24 -1.02 -0.55 8.29 7.07 1bqzA17 TYR 53 HA -0.10 -0.10 0.24 -0.75 4.56 3.85 1bqzA17 TYR 53 HB2 -0.08 0.20 0.00 -0.04 3.06 3.15 1bqzA17 TYR 53 HB3 -0.06 -0.01 -0.03 -0.04 2.98 2.83 1bqzA17 TYR 53 HD2 -0.07 -0.01 -0.22 -0.04 7.15 6.80 1bqzA17 TYR 53 HE2 -0.09 0.02 -0.17 -0.04 6.85 6.57 1bqzA17 GLU 54 H 0.02 0.74 -0.05 -0.55 8.60 8.76 1bqzA17 GLU 54 HA -0.06 -0.00 0.30 -0.75 4.29 3.78 1bqzA17 GLU 54 HB2 -0.15 -0.05 -0.06 -0.04 2.09 1.79 1bqzA17 GLU 54 HB3 -0.10 -0.05 0.07 -0.04 1.99 1.86 1bqzA17 GLU 54 HG2 -0.00 -0.05 0.18 -0.04 2.34 2.42 1bqzA17 GLU 54 HG3 -0.03 -0.01 0.17 -0.04 2.34 2.44 1bqzA17 VAL 55 H -0.25 0.42 -0.91 -0.55 8.24 6.95 1bqzA17 VAL 55 HA -0.34 0.19 1.11 -0.75 4.13 4.33 1bqzA17 VAL 55 HB -1.27 -0.00 -0.04 -0.04 2.12 0.76 1bqzA17 VAL 55 HG13 -0.50 -0.00 0.02 -0.04 0.97 0.44 1bqzA17 VAL 55 HG23 -0.23 -0.07 -0.26 -0.04 0.95 0.35 1bqzA17 LEU 56 H -0.39 0.35 0.14 -0.55 8.37 7.93 1bqzA17 LEU 56 HA 0.13 0.04 0.28 -0.75 4.35 4.05 1bqzA17 LEU 56 HB2 -0.07 -0.09 -0.24 -0.04 1.64 1.19 1bqzA17 LEU 56 HB3 -0.57 0.00 -0.02 -0.04 1.64 1.01 1bqzA17 LEU 56 HG -0.32 0.09 -0.06 -0.04 1.64 1.31 1bqzA17 LEU 56 HD13 -0.45 -0.01 -0.30 -0.04 0.93 0.14 1bqzA17 LEU 56 HD23 -0.57 -0.01 -0.24 -0.04 0.89 0.03 1bqzA17 THR 57 H -0.09 0.43 -0.61 -0.55 8.28 7.46 1bqzA17 THR 57 HA 0.01 0.01 0.60 -0.75 4.39 4.25 1bqzA17 THR 57 HB 0.06 -0.04 0.14 -0.04 4.32 4.43 1bqzA17 THR 57 HG23 0.14 -0.08 -0.03 -0.04 1.22 1.21 1bqzA17 ASP 58 H -0.04 0.52 -0.53 -0.55 8.40 7.81 1bqzA17 ASP 58 HA -0.02 0.06 0.71 -0.75 4.63 4.62 1bqzA17 ASP 58 HB2 -0.07 0.17 -0.17 -0.04 2.71 2.60 1bqzA17 ASP 58 HB3 -0.07 -0.26 0.09 -0.04 2.70 2.42 1bqzA17 SER 59 H -0.01 0.22 0.12 -0.55 8.46 8.25 1bqzA17 SER 59 HA 0.00 0.10 0.35 -0.75 4.49 4.19 1bqzA17 SER 59 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 1bqzA17 SER 59 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 1bqzA17 GLN 60 H -0.02 0.09 -0.21 -0.55 8.47 7.78 1bqzA17 GLN 60 HA -0.01 0.08 0.35 -0.75 4.36 4.02 1bqzA17 GLN 60 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.17 1bqzA17 GLN 60 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.97 1bqzA17 GLN 60 HG2 -0.01 0.01 0.07 -0.04 2.40 2.43 1bqzA17 GLN 60 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 1bqzA17 GLN 60 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.87 1bqzA17 GLN 60 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1bqzA17 LYS 61 H -0.07 0.24 -0.28 -0.55 8.42 7.75 1bqzA17 LYS 61 HA -0.16 0.04 0.57 -0.75 4.32 4.01 1bqzA17 LYS 61 HB2 -0.19 0.29 0.26 -0.04 1.87 2.20 1bqzA17 LYS 61 HB3 -0.58 -0.09 0.13 -0.04 1.79 1.20 1bqzA17 LYS 61 HG2 -0.13 -0.07 0.16 -0.04 1.46 1.38 1bqzA17 LYS 61 HG3 -0.25 0.47 0.33 -0.04 1.46 1.96 1bqzA17 LYS 61 HD2 -0.12 -0.16 -0.42 -0.04 1.69 0.95 1bqzA17 LYS 61 HD3 -0.12 0.04 -0.03 -0.04 1.68 1.53 1bqzA17 LYS 61 HE2 -0.64 -0.05 0.00 -0.04 2.99 2.26 1bqzA17 LYS 61 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 1bqzA17 ARG 62 H 0.00 0.65 0.00 -0.55 8.46 8.56 1bqzA17 ARG 62 HA 0.31 -0.01 0.29 -0.75 4.34 4.18 1bqzA17 ARG 62 HB2 0.06 0.07 0.03 -0.04 1.90 2.03 1bqzA17 ARG 62 HB3 0.19 -0.03 0.03 -0.04 1.80 1.94 1bqzA17 ARG 62 HG2 0.02 0.19 -0.03 -0.04 1.67 1.81 1bqzA17 ARG 62 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 1bqzA17 ARG 62 HD2 0.02 0.08 -0.03 -0.04 3.22 3.25 1bqzA17 ARG 62 HD3 0.02 -0.08 -0.04 -0.04 3.22 3.07 1bqzA17 ALA 63 H 0.02 0.27 -0.87 -0.55 8.40 7.27 1bqzA17 ALA 63 HA 0.01 0.09 0.60 -0.75 4.34 4.29 1bqzA17 ALA 63 HB3 0.01 0.05 0.05 -0.04 1.41 1.47 1bqzA17 ALA 64 H 0.05 0.23 -0.17 -0.55 8.40 7.97 1bqzA17 ALA 64 HA 0.11 0.02 0.70 -0.75 4.34 4.42 1bqzA17 ALA 64 HB3 0.10 -0.02 0.22 -0.04 1.41 1.67 1bqzA17 TYR 65 H 0.26 0.72 0.23 -0.55 8.29 8.95 1bqzA17 TYR 65 HA -0.20 0.01 0.43 -0.75 4.56 4.04 1bqzA17 TYR 65 HB2 0.13 0.09 -0.05 -0.04 3.06 3.19 1bqzA17 TYR 65 HB3 0.25 -0.03 -0.04 -0.04 2.98 3.12 1bqzA17 TYR 65 HD2 -0.74 -0.09 -0.08 -0.04 7.15 6.20 1bqzA17 TYR 65 HE2 -0.56 0.01 -0.06 -0.04 6.85 6.20 1bqzA17 ASP 66 H 0.15 0.26 -0.56 -0.55 8.40 7.70 1bqzA17 ASP 66 HA -0.03 -0.05 0.30 -0.75 4.63 4.09 1bqzA17 ASP 66 HB2 -0.02 -0.10 -0.06 -0.04 2.71 2.50 1bqzA17 ASP 66 HB3 -0.06 0.41 0.16 -0.04 2.70 3.17 1bqzA17 GLN 67 H 0.16 0.22 -0.62 -0.55 8.47 7.68 1bqzA17 GLN 67 HA 0.27 0.15 0.73 -0.75 4.36 4.76 1bqzA17 GLN 67 HB2 0.13 -0.03 -0.16 -0.04 2.15 2.04 1bqzA17 GLN 67 HB3 0.21 0.08 0.07 -0.04 2.02 2.33 1bqzA17 GLN 67 HG2 0.14 0.09 -0.19 -0.04 2.40 2.41 1bqzA17 GLN 67 HG3 0.17 -0.05 -0.08 -0.04 2.39 2.39 1bqzA17 GLN 67 HE21 0.15 0.04 0.06 -0.04 6.97 7.18 1bqzA17 GLN 67 HE22 0.10 -0.03 0.02 -0.04 7.69 7.74 1bqzA17 TYR 68 H 0.19 0.26 -0.05 -0.55 8.29 8.13 1bqzA17 TYR 68 HA 0.00 -0.09 0.31 -0.75 4.56 4.03 1bqzA17 TYR 68 HB2 0.03 0.23 -0.32 -0.04 3.06 2.95 1bqzA17 TYR 68 HB3 -0.01 -0.07 0.22 -0.04 2.98 3.08 1bqzA17 TYR 68 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.97 1bqzA17 TYR 68 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1bqzA17 GLY 69 H 0.16 0.45 -0.20 -0.55 8.43 8.29 1bqzA17 GLY 69 HA2 0.16 0.01 0.39 -0.51 4.01 4.06 1bqzA17 GLY 69 HA3 0.11 0.11 0.73 -0.51 4.01 4.45 1bqzA17 HIS 70 H 0.39 0.17 0.15 -0.55 8.41 8.58 1bqzA17 HIS 70 HA 0.10 0.14 0.42 -0.75 4.63 4.54 1bqzA17 HIS 70 HB2 0.04 0.02 0.14 -0.04 3.26 3.42 1bqzA17 HIS 70 HB3 0.03 0.03 0.13 -0.04 3.20 3.36 1bqzA17 HIS 70 HD2 0.05 0.08 -0.06 -0.04 6.97 6.99 1bqzA17 HIS 70 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 1bqzA17 ALA 71 H -0.24 0.07 -0.64 -0.55 8.40 7.04 1bqzA17 ALA 71 HA -0.27 0.04 0.40 -0.75 4.34 3.76 1bqzA17 ALA 71 HB3 -0.12 0.05 0.06 -0.04 1.41 1.36 1bqzA17 ALA 72 H 0.04 0.42 -0.20 -0.55 8.40 8.10 1bqzA17 ALA 72 HA -0.03 0.01 0.33 -0.75 4.34 3.89 1bqzA17 ALA 72 HB3 0.07 0.07 0.08 -0.04 1.41 1.59 1bqzA17 PHE 73 H 0.18 0.21 -0.90 -0.55 8.34 7.28 1bqzA17 PHE 73 HA 0.00 0.17 0.77 -0.75 4.62 4.81 1bqzA17 PHE 73 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 1bqzA17 PHE 73 HB3 0.04 -0.08 0.02 -0.04 3.06 3.00 1bqzA17 PHE 73 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1bqzA17 PHE 73 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1bqzA17 PHE 73 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 1bqzA17 GLU 74 H 0.05 0.46 -0.07 -0.55 8.60 8.50 1bqzA17 GLU 74 HA 0.02 -0.03 0.31 -0.75 4.29 3.85 1bqzA17 GLU 74 HB2 0.02 0.11 -0.09 -0.04 2.09 2.09 1bqzA17 GLU 74 HB3 0.01 -0.09 0.13 -0.04 1.99 2.01 1bqzA17 GLU 74 HG2 -0.02 0.38 -0.01 -0.04 2.34 2.64 1bqzA17 GLU 74 HG3 -0.04 0.02 -0.30 -0.04 2.34 1.98 1bqzA17 GLN 75 H 0.19 0.15 -0.40 -0.55 8.47 7.87 1bqzA17 GLN 75 HA 0.12 0.02 0.45 -0.75 4.36 4.20 1bqzA17 GLN 75 HB2 0.21 -0.02 0.12 -0.04 2.15 2.42 1bqzA17 GLN 75 HB3 0.10 -0.02 -0.00 -0.04 2.02 2.06 1bqzA17 GLN 75 HG2 0.16 0.07 -0.01 -0.04 2.40 2.58 1bqzA17 GLN 75 HG3 0.15 -0.00 -0.01 -0.04 2.39 2.49 1bqzA17 GLN 75 HE21 0.04 -0.02 -0.07 -0.04 6.97 6.88 1bqzA17 GLN 75 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1bqzA17 GLY 76 H 0.07 0.03 0.27 -0.55 8.43 8.25 1bqzA17 GLY 76 HA2 0.06 0.16 0.75 -0.51 4.01 4.48 1bqzA17 GLY 76 HA3 0.06 0.04 0.23 -0.51 4.01 3.83 1bqzA17 GLY 77 H 0.04 0.09 0.15 -0.55 8.43 8.16 1bqzA17 GLY 77 HA2 0.02 0.19 0.49 -0.51 4.01 4.20 1bqzA17 GLY 77 HA3 0.02 0.05 0.23 -0.51 4.01 3.80