============================================================================= 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 60.686 -6.066 0.246 -99.200 -91.000 TYR 6 0.840 56.667 -2.682 3.903 -99.200 -91.000 TYR 24 0.840 66.822 6.399 -0.847 -99.200 -91.000 TYR 31 0.840 75.179 6.660 2.854 -99.200 -91.000 HIS 32 0.900 74.295 14.890 1.020 -99.200 -91.000 PHE 46 1.000 74.661 3.927 -1.105 -99.200 -91.000 TYR 53 0.840 60.730 4.751 -1.524 -99.200 -91.000 TYR 65 0.840 56.357 -7.146 -1.103 -99.200 -91.000 TYR 68 0.840 58.830 -10.116 4.702 -99.200 -91.000 HIS 70 0.900 51.007 -18.395 0.047 -99.200 -91.000 PHE 73 1.000 49.223 -17.231 10.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA11 ALA 1 HA 0.04 -0.08 0.18 -0.75 4.34 3.72 1bqzA11 ALA 1 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1bqzA11 LYS 2 H 0.08 0.02 0.07 -0.55 8.42 8.04 1bqzA11 LYS 2 HA 0.07 0.10 0.51 -0.75 4.32 4.25 1bqzA11 LYS 2 HB2 0.14 -0.00 0.14 -0.04 1.87 2.11 1bqzA11 LYS 2 HB3 0.13 -0.07 0.19 -0.04 1.79 2.00 1bqzA11 LYS 2 HG2 0.05 -0.00 0.06 -0.04 1.46 1.52 1bqzA11 LYS 2 HG3 0.06 0.03 0.02 -0.04 1.46 1.53 1bqzA11 LYS 2 HD2 0.09 -0.06 0.06 -0.04 1.69 1.75 1bqzA11 LYS 2 HD3 0.10 0.04 0.04 -0.04 1.68 1.81 1bqzA11 LYS 2 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1bqzA11 LYS 2 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1bqzA11 GLN 3 H 0.15 0.04 0.12 -0.55 8.47 8.24 1bqzA11 GLN 3 HA -0.05 0.24 0.77 -0.75 4.36 4.57 1bqzA11 GLN 3 HB2 0.25 -0.03 0.03 -0.04 2.15 2.36 1bqzA11 GLN 3 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 1bqzA11 GLN 3 HG2 0.04 0.13 -0.35 -0.04 2.40 2.19 1bqzA11 GLN 3 HG3 0.11 -0.01 -0.03 -0.04 2.39 2.42 1bqzA11 GLN 3 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.99 1bqzA11 GLN 3 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1bqzA11 ASP 4 H -0.31 0.20 0.16 -0.55 8.40 7.90 1bqzA11 ASP 4 HA -0.87 0.17 0.89 -0.75 4.63 4.08 1bqzA11 ASP 4 HB2 -0.18 -0.03 -0.11 -0.04 2.71 2.35 1bqzA11 ASP 4 HB3 -0.14 0.04 0.00 -0.04 2.70 2.56 1bqzA11 TYR 5 H -0.28 -0.02 0.13 -0.55 8.29 7.57 1bqzA11 TYR 5 HA -0.09 0.22 0.63 -0.75 4.56 4.56 1bqzA11 TYR 5 HB2 -0.38 0.05 0.03 -0.04 3.06 2.72 1bqzA11 TYR 5 HB3 -0.21 0.04 0.15 -0.04 2.98 2.92 1bqzA11 TYR 5 HD2 0.09 -0.06 -0.07 -0.04 7.15 7.08 1bqzA11 TYR 5 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.74 1bqzA11 TYR 6 H 0.56 0.25 0.14 -0.55 8.29 8.69 1bqzA11 TYR 6 HA 0.13 0.07 0.27 -0.75 4.56 4.27 1bqzA11 TYR 6 HB2 0.29 -0.02 0.05 -0.04 3.06 3.34 1bqzA11 TYR 6 HB3 0.16 0.07 -0.64 -0.04 2.98 2.52 1bqzA11 TYR 6 HD2 0.22 -0.01 -0.04 -0.04 7.15 7.28 1bqzA11 TYR 6 HE2 -0.03 -0.06 -0.17 -0.04 6.85 6.55 1bqzA11 GLU 7 H 0.16 -0.25 -0.33 -0.55 8.60 7.63 1bqzA11 GLU 7 HA 0.09 0.27 0.54 -0.75 4.29 4.44 1bqzA11 GLU 7 HB2 0.03 -0.20 0.06 -0.04 2.09 1.95 1bqzA11 GLU 7 HB3 0.03 0.12 -0.04 -0.04 1.99 2.05 1bqzA11 GLU 7 HG2 0.07 0.10 -0.02 -0.04 2.34 2.45 1bqzA11 GLU 7 HG3 0.15 -0.01 -0.14 -0.04 2.34 2.30 1bqzA11 ILE 8 H -0.00 -0.26 -0.41 -0.55 8.25 7.03 1bqzA11 ILE 8 HA -0.04 0.08 0.25 -0.75 4.18 3.72 1bqzA11 ILE 8 HB -0.03 0.03 0.24 -0.04 1.89 2.09 1bqzA11 ILE 8 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.32 1bqzA11 ILE 8 HG13 -0.14 -0.18 -0.71 -0.04 1.21 0.15 1bqzA11 ILE 8 HG23 -0.09 0.05 -0.13 -0.04 0.93 0.72 1bqzA11 ILE 8 HD13 -0.10 0.07 -0.02 -0.04 0.88 0.78 1bqzA11 LEU 9 H 0.03 0.36 -0.30 -0.55 8.37 7.92 1bqzA11 LEU 9 HA 0.05 0.11 0.47 -0.75 4.35 4.23 1bqzA11 LEU 9 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1bqzA11 LEU 9 HB3 0.06 0.04 0.18 -0.04 1.64 1.88 1bqzA11 LEU 9 HG 0.14 -0.16 0.09 -0.04 1.64 1.67 1bqzA11 LEU 9 HD13 0.13 -0.02 -0.21 -0.04 0.93 0.79 1bqzA11 LEU 9 HD23 0.06 0.04 -0.04 -0.04 0.89 0.91 1bqzA11 GLY 10 H 0.05 0.06 -0.80 -0.55 8.43 7.19 1bqzA11 GLY 10 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 1bqzA11 GLY 10 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 1bqzA11 VAL 11 H 0.09 -0.01 -0.30 -0.55 8.24 7.47 1bqzA11 VAL 11 HA 0.08 0.14 0.58 -0.75 4.13 4.18 1bqzA11 VAL 11 HB 0.21 0.00 0.01 -0.04 2.12 2.30 1bqzA11 VAL 11 HG13 0.07 -0.04 -0.01 -0.04 0.97 0.96 1bqzA11 VAL 11 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 1bqzA11 SER 12 H 0.12 0.04 0.15 -0.55 8.46 8.23 1bqzA11 SER 12 HA 0.09 0.20 0.58 -0.75 4.49 4.61 1bqzA11 SER 12 HB2 0.06 0.05 0.11 -0.04 3.95 4.12 1bqzA11 SER 12 HB3 0.04 -0.10 -0.09 -0.04 3.93 3.74 1bqzA11 LYS 13 H 0.05 0.26 0.14 -0.55 8.42 8.31 1bqzA11 LYS 13 HA -0.26 -0.08 0.32 -0.75 4.32 3.54 1bqzA11 LYS 13 HB2 0.06 0.16 0.10 -0.04 1.87 2.14 1bqzA11 LYS 13 HB3 0.13 -0.02 0.15 -0.04 1.79 2.01 1bqzA11 LYS 13 HG2 -0.06 -0.20 -0.00 -0.04 1.46 1.15 1bqzA11 LYS 13 HG3 -0.01 0.33 0.06 -0.04 1.46 1.80 1bqzA11 LYS 13 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 1bqzA11 LYS 13 HD3 0.00 -0.11 0.10 -0.04 1.68 1.63 1bqzA11 LYS 13 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1bqzA11 LYS 13 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1bqzA11 THR 14 H -0.08 -0.07 -0.78 -0.55 8.28 6.80 1bqzA11 THR 14 HA -0.18 0.22 0.81 -0.75 4.39 4.49 1bqzA11 THR 14 HB -0.03 0.04 0.15 -0.04 4.32 4.44 1bqzA11 THR 14 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.98 1bqzA11 ALA 15 H 0.09 0.98 -0.23 -0.55 8.40 8.69 1bqzA11 ALA 15 HA 0.08 -0.00 0.33 -0.75 4.34 4.00 1bqzA11 ALA 15 HB3 0.24 -0.04 0.15 -0.04 1.41 1.73 1bqzA11 GLU 16 H 0.10 0.09 0.08 -0.55 8.60 8.32 1bqzA11 GLU 16 HA 0.06 0.23 0.65 -0.75 4.29 4.47 1bqzA11 GLU 16 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 1bqzA11 GLU 16 HB3 0.01 -0.12 0.06 -0.04 1.99 1.90 1bqzA11 GLU 16 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1bqzA11 GLU 16 HG3 0.04 0.42 0.27 -0.04 2.34 3.03 1bqzA11 GLU 17 H 0.00 0.37 0.10 -0.55 8.60 8.52 1bqzA11 GLU 17 HA -0.14 0.00 0.29 -0.75 4.29 3.69 1bqzA11 GLU 17 HB2 -0.15 0.03 0.06 -0.04 2.09 1.99 1bqzA11 GLU 17 HB3 -0.06 0.19 0.09 -0.04 1.99 2.16 1bqzA11 GLU 17 HG2 -0.03 -0.13 0.02 -0.04 2.34 2.15 1bqzA11 GLU 17 HG3 -0.07 0.05 -0.26 -0.04 2.34 2.03 1bqzA11 ARG 18 H -0.03 0.04 -0.76 -0.55 8.46 7.16 1bqzA11 ARG 18 HA -0.06 0.12 0.49 -0.75 4.34 4.13 1bqzA11 ARG 18 HB2 -0.02 0.07 0.05 -0.04 1.90 1.95 1bqzA11 ARG 18 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1bqzA11 ARG 18 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 1bqzA11 ARG 18 HG3 -0.01 -0.13 0.02 -0.04 1.67 1.50 1bqzA11 ARG 18 HD2 0.00 -0.00 -0.18 -0.04 3.22 3.00 1bqzA11 ARG 18 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.10 1bqzA11 GLU 19 H -0.01 0.87 0.10 -0.55 8.60 9.01 1bqzA11 GLU 19 HA 0.00 0.22 0.79 -0.75 4.29 4.54 1bqzA11 GLU 19 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 1bqzA11 GLU 19 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 1bqzA11 GLU 19 HG2 0.01 -0.08 0.13 -0.04 2.34 2.36 1bqzA11 GLU 19 HG3 0.04 -0.15 0.27 -0.04 2.34 2.45 1bqzA11 ILE 20 H -0.04 0.25 -0.18 -0.55 8.25 7.72 1bqzA11 ILE 20 HA 0.03 0.15 0.59 -0.75 4.18 4.20 1bqzA11 ILE 20 HB -0.10 -0.05 -0.01 -0.04 1.89 1.68 1bqzA11 ILE 20 HG12 -0.20 0.02 -0.16 -0.04 1.49 1.10 1bqzA11 ILE 20 HG13 0.00 0.03 -0.05 -0.04 1.21 1.16 1bqzA11 ILE 20 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.58 1bqzA11 ILE 20 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.76 1bqzA11 ARG 21 H -0.24 0.54 0.09 -0.55 8.46 8.31 1bqzA11 ARG 21 HA -0.21 0.04 0.33 -0.75 4.34 3.75 1bqzA11 ARG 21 HB2 -0.17 -0.01 0.09 -0.04 1.90 1.77 1bqzA11 ARG 21 HB3 -0.44 0.01 0.20 -0.04 1.80 1.52 1bqzA11 ARG 21 HG2 -0.12 -0.06 0.07 -0.04 1.67 1.53 1bqzA11 ARG 21 HG3 -0.10 -0.25 -0.02 -0.04 1.67 1.27 1bqzA11 ARG 21 HD2 -0.03 0.03 -0.49 -0.04 3.22 2.69 1bqzA11 ARG 21 HD3 -0.03 -0.05 -0.28 -0.04 3.22 2.82 1bqzA11 LYS 22 H -0.02 -0.03 -1.15 -0.55 8.42 6.65 1bqzA11 LYS 22 HA 0.01 0.07 0.44 -0.75 4.32 4.08 1bqzA11 LYS 22 HB2 -0.01 0.21 0.13 -0.04 1.87 2.16 1bqzA11 LYS 22 HB3 0.00 -0.10 0.04 -0.04 1.79 1.69 1bqzA11 LYS 22 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.42 1bqzA11 LYS 22 HG3 0.01 0.05 -0.24 -0.04 1.46 1.24 1bqzA11 LYS 22 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 1bqzA11 LYS 22 HD3 -0.01 -0.11 0.04 -0.04 1.68 1.56 1bqzA11 LYS 22 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1bqzA11 LYS 22 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1bqzA11 ALA 23 H 0.05 0.47 -0.08 -0.55 8.40 8.29 1bqzA11 ALA 23 HA 0.03 0.02 0.40 -0.75 4.34 4.04 1bqzA11 ALA 23 HB3 0.06 0.05 0.30 -0.04 1.41 1.78 1bqzA11 TYR 24 H 0.23 0.36 -0.53 -0.55 8.29 7.79 1bqzA11 TYR 24 HA -0.03 0.09 0.55 -0.75 4.56 4.42 1bqzA11 TYR 24 HB2 0.12 0.02 -0.03 -0.04 3.06 3.12 1bqzA11 TYR 24 HB3 0.19 0.09 0.05 -0.04 2.98 3.26 1bqzA11 TYR 24 HD2 0.02 -0.01 0.03 -0.04 7.15 7.16 1bqzA11 TYR 24 HE2 -0.03 -0.04 0.06 -0.04 6.85 6.80 1bqzA11 LYS 25 H 0.10 0.36 -0.12 -0.55 8.42 8.21 1bqzA11 LYS 25 HA -0.17 -0.05 0.38 -0.75 4.32 3.73 1bqzA11 LYS 25 HB2 0.01 0.17 0.50 -0.04 1.87 2.50 1bqzA11 LYS 25 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1bqzA11 LYS 25 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.40 1bqzA11 LYS 25 HG3 -0.05 -0.07 0.11 -0.04 1.46 1.41 1bqzA11 LYS 25 HD2 0.06 0.06 0.10 -0.04 1.69 1.87 1bqzA11 LYS 25 HD3 0.00 -0.08 -0.22 -0.04 1.68 1.34 1bqzA11 LYS 25 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1bqzA11 LYS 25 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.87 1bqzA11 ARG 26 H -0.02 0.49 -0.68 -0.55 8.46 7.70 1bqzA11 ARG 26 HA -0.06 0.06 0.53 -0.75 4.34 4.11 1bqzA11 ARG 26 HB2 -0.02 0.17 0.14 -0.04 1.90 2.16 1bqzA11 ARG 26 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.69 1bqzA11 ARG 26 HG2 -0.03 -0.06 -0.14 -0.04 1.67 1.40 1bqzA11 ARG 26 HG3 -0.01 -0.02 -0.22 -0.04 1.67 1.39 1bqzA11 ARG 26 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1bqzA11 ARG 26 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.08 1bqzA11 LEU 27 H -0.06 0.47 0.10 -0.55 8.37 8.33 1bqzA11 LEU 27 HA -0.14 0.08 0.56 -0.75 4.35 4.10 1bqzA11 LEU 27 HB2 -0.36 -0.03 0.10 -0.04 1.64 1.30 1bqzA11 LEU 27 HB3 -0.11 0.09 0.19 -0.04 1.64 1.78 1bqzA11 LEU 27 HG 0.02 -0.04 0.36 -0.04 1.64 1.94 1bqzA11 LEU 27 HD13 -0.28 -0.03 -0.22 -0.04 0.93 0.37 1bqzA11 LEU 27 HD23 0.05 0.03 0.01 -0.04 0.89 0.94 1bqzA11 ALA 28 H -0.22 0.99 0.13 -0.55 8.40 8.75 1bqzA11 ALA 28 HA -0.18 0.04 0.42 -0.75 4.34 3.86 1bqzA11 ALA 28 HB3 -0.92 -0.03 0.01 -0.04 1.41 0.43 1bqzA11 MET 29 H -0.19 0.39 -0.31 -0.55 8.47 7.82 1bqzA11 MET 29 HA -0.15 -0.02 0.40 -0.75 4.52 4.00 1bqzA11 MET 29 HB2 -0.16 -0.10 0.13 -0.04 2.15 1.97 1bqzA11 MET 29 HB3 -0.13 0.14 0.26 -0.04 2.03 2.25 1bqzA11 MET 29 HG2 -0.12 0.02 0.08 -0.04 2.63 2.57 1bqzA11 MET 29 HG3 -0.16 -0.06 -0.21 -0.04 2.56 2.09 1bqzA11 MET 29 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.95 1bqzA11 LYS 30 H -0.10 0.13 -0.93 -0.55 8.42 6.97 1bqzA11 LYS 30 HA -0.15 0.06 0.57 -0.75 4.32 4.04 1bqzA11 LYS 30 HB2 -0.03 0.26 0.27 -0.04 1.87 2.32 1bqzA11 LYS 30 HB3 0.14 -0.05 0.04 -0.04 1.79 1.87 1bqzA11 LYS 30 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1bqzA11 LYS 30 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.35 1bqzA11 LYS 30 HD2 -0.06 0.00 0.05 -0.04 1.69 1.64 1bqzA11 LYS 30 HD3 -0.04 0.04 0.01 -0.04 1.68 1.65 1bqzA11 LYS 30 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1bqzA11 LYS 30 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.89 1bqzA11 TYR 31 H 0.11 0.22 -0.26 -0.55 8.29 7.81 1bqzA11 TYR 31 HA -0.02 0.04 0.83 -0.75 4.56 4.66 1bqzA11 TYR 31 HB2 -0.23 0.19 0.20 -0.04 3.06 3.18 1bqzA11 TYR 31 HB3 -0.33 -0.12 0.17 -0.04 2.98 2.66 1bqzA11 TYR 31 HD2 -1.01 -0.03 -0.27 -0.04 7.15 5.80 1bqzA11 TYR 31 HE2 -0.12 -0.03 -0.04 -0.04 6.85 6.62 1bqzA11 HIS 32 H 0.32 0.19 -0.45 -0.55 8.41 7.93 1bqzA11 HIS 32 HA -0.01 0.00 0.33 -0.75 4.63 4.20 1bqzA11 HIS 32 HB2 -0.02 -0.06 0.16 -0.04 3.26 3.30 1bqzA11 HIS 32 HB3 -0.03 0.10 0.18 -0.04 3.20 3.40 1bqzA11 HIS 32 HD2 -0.02 -0.07 0.01 -0.04 6.97 6.85 1bqzA11 HIS 32 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.57 1bqzA11 PRO 33 HA -0.13 -0.02 0.35 -0.51 4.44 4.13 1bqzA11 PRO 33 HB2 -0.14 0.05 0.20 -0.04 2.28 2.35 1bqzA11 PRO 33 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1bqzA11 PRO 33 HG2 -0.20 0.06 0.04 -0.04 2.03 1.89 1bqzA11 PRO 33 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 1bqzA11 PRO 33 HD2 -0.07 0.16 0.12 -0.04 3.68 3.85 1bqzA11 PRO 33 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 1bqzA11 ASP 34 H -0.29 0.92 -0.43 -0.55 8.40 8.04 1bqzA11 ASP 34 HA -0.20 0.16 0.72 -0.75 4.63 4.56 1bqzA11 ASP 34 HB2 0.05 0.00 -0.02 -0.04 2.71 2.70 1bqzA11 ASP 34 HB3 -0.06 0.02 -0.21 -0.04 2.70 2.42 1bqzA11 ARG 35 H -0.13 0.10 0.21 -0.55 8.46 8.08 1bqzA11 ARG 35 HA -0.07 0.21 0.73 -0.75 4.34 4.45 1bqzA11 ARG 35 HB2 -0.10 -0.01 -0.01 -0.04 1.90 1.74 1bqzA11 ARG 35 HB3 -0.14 0.09 -0.18 -0.04 1.80 1.53 1bqzA11 ARG 35 HG2 -0.52 0.05 0.00 -0.04 1.67 1.16 1bqzA11 ARG 35 HG3 -0.27 -0.03 0.19 -0.04 1.67 1.52 1bqzA11 ARG 35 HD2 -0.09 0.08 0.05 -0.04 3.22 3.22 1bqzA11 ARG 35 HD3 -0.02 -0.08 -0.61 -0.04 3.22 2.46 1bqzA11 ASN 36 H -0.06 0.27 0.30 -0.55 8.53 8.49 1bqzA11 ASN 36 HA 0.15 0.05 0.45 -0.75 4.76 4.66 1bqzA11 ASN 36 HB2 0.03 0.44 0.33 -0.04 2.88 3.63 1bqzA11 ASN 36 HB3 0.07 -0.06 -0.05 -0.04 2.79 2.70 1bqzA11 ASN 36 HD21 0.11 1.12 0.30 -0.04 7.03 8.52 1bqzA11 ASN 36 HD22 0.30 -0.15 0.05 -0.04 7.74 7.89 1bqzA11 GLN 37 H -0.03 0.04 -0.65 -0.55 8.47 7.28 1bqzA11 GLN 37 HA -0.00 0.04 0.32 -0.75 4.36 3.97 1bqzA11 GLN 37 HB2 -0.04 0.06 -0.18 -0.04 2.15 1.96 1bqzA11 GLN 37 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 1bqzA11 GLN 37 HG2 -0.04 -0.10 -0.08 -0.04 2.40 2.14 1bqzA11 GLN 37 HG3 -0.07 0.10 -0.17 -0.04 2.39 2.21 1bqzA11 GLN 37 HE21 -0.06 0.10 0.01 -0.04 6.97 6.98 1bqzA11 GLN 37 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 1bqzA11 GLY 38 H -0.00 0.97 -0.48 -0.55 8.43 8.37 1bqzA11 GLY 38 HA2 -0.00 0.13 0.79 -0.51 4.01 4.42 1bqzA11 GLY 38 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 1bqzA11 ASP 39 H 0.03 0.53 -0.13 -0.55 8.40 8.28 1bqzA11 ASP 39 HA 0.01 0.09 0.91 -0.75 4.63 4.88 1bqzA11 ASP 39 HB2 0.08 0.03 -0.19 -0.04 2.71 2.59 1bqzA11 ASP 39 HB3 0.15 -0.01 0.16 -0.04 2.70 2.96 1bqzA11 LYS 40 H -0.02 0.14 -0.00 -0.55 8.42 7.98 1bqzA11 LYS 40 HA -0.03 0.23 0.60 -0.75 4.32 4.37 1bqzA11 LYS 40 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 1bqzA11 LYS 40 HB3 -0.03 -0.04 0.20 -0.04 1.79 1.88 1bqzA11 LYS 40 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.20 1bqzA11 LYS 40 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.44 1bqzA11 LYS 40 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1bqzA11 LYS 40 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1bqzA11 LYS 40 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1bqzA11 LYS 40 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1bqzA11 GLU 41 H -0.05 0.19 0.12 -0.55 8.60 8.32 1bqzA11 GLU 41 HA -0.07 0.06 0.39 -0.75 4.29 3.92 1bqzA11 GLU 41 HB2 -0.07 0.07 0.03 -0.04 2.09 2.08 1bqzA11 GLU 41 HB3 -0.05 0.07 0.12 -0.04 1.99 2.10 1bqzA11 GLU 41 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 1bqzA11 GLU 41 HG3 -0.07 -0.13 -0.58 -0.04 2.34 1.52 1bqzA11 ALA 42 H -0.15 0.07 -0.11 -0.55 8.40 7.66 1bqzA11 ALA 42 HA -0.31 -0.05 0.37 -0.75 4.34 3.60 1bqzA11 ALA 42 HB3 -0.43 0.01 0.03 -0.04 1.41 0.98 1bqzA11 GLU 43 H -0.26 1.07 -0.67 -0.55 8.60 8.19 1bqzA11 GLU 43 HA -0.15 0.04 0.32 -0.75 4.29 3.75 1bqzA11 GLU 43 HB2 -0.05 0.16 0.02 -0.04 2.09 2.18 1bqzA11 GLU 43 HB3 -0.08 -0.10 -0.14 -0.04 1.99 1.63 1bqzA11 GLU 43 HG2 -0.01 -0.05 -0.18 -0.04 2.34 2.07 1bqzA11 GLU 43 HG3 0.05 -0.08 -0.05 -0.04 2.34 2.22 1bqzA11 ALA 44 H -0.15 0.57 -0.25 -0.55 8.40 8.02 1bqzA11 ALA 44 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1bqzA11 ALA 44 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 1bqzA11 LYS 45 H -0.14 0.20 0.00 -0.55 8.42 7.92 1bqzA11 LYS 45 HA -0.02 -0.04 0.33 -0.75 4.32 3.83 1bqzA11 LYS 45 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1bqzA11 LYS 45 HB3 -0.09 0.15 0.11 -0.04 1.79 1.91 1bqzA11 LYS 45 HG2 0.24 0.05 -0.18 -0.04 1.46 1.54 1bqzA11 LYS 45 HG3 0.05 -0.05 0.08 -0.04 1.46 1.49 1bqzA11 LYS 45 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.71 1bqzA11 LYS 45 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 1bqzA11 LYS 45 HE2 0.28 -0.02 -0.02 -0.04 2.99 3.19 1bqzA11 LYS 45 HE3 0.41 0.03 -0.09 -0.04 2.99 3.30 1bqzA11 PHE 46 H -0.03 0.34 -0.92 -0.55 8.34 7.18 1bqzA11 PHE 46 HA 0.09 0.04 0.51 -0.75 4.62 4.51 1bqzA11 PHE 46 HB2 0.11 0.27 0.25 -0.04 3.15 3.73 1bqzA11 PHE 46 HB3 0.22 -0.05 0.05 -0.04 3.06 3.23 1bqzA11 PHE 46 HD2 0.11 -0.05 -0.25 -0.04 7.28 7.06 1bqzA11 PHE 46 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 1bqzA11 PHE 46 HZ 0.29 -0.03 -0.05 -0.04 7.32 7.49 1bqzA11 LYS 47 H 0.11 0.64 0.29 -0.55 8.42 8.91 1bqzA11 LYS 47 HA -0.04 0.10 0.74 -0.75 4.32 4.37 1bqzA11 LYS 47 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1bqzA11 LYS 47 HB3 0.10 0.03 0.09 -0.04 1.79 1.96 1bqzA11 LYS 47 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1bqzA11 LYS 47 HG3 0.03 0.39 0.25 -0.04 1.46 2.08 1bqzA11 LYS 47 HD2 -0.04 0.10 0.20 -0.04 1.69 1.90 1bqzA11 LYS 47 HD3 -0.06 -0.09 -0.48 -0.04 1.68 1.01 1bqzA11 LYS 47 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1bqzA11 LYS 47 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1bqzA11 GLU 48 H -0.05 1.36 0.13 -0.55 8.60 9.49 1bqzA11 GLU 48 HA -0.11 -0.03 0.33 -0.75 4.29 3.73 1bqzA11 GLU 48 HB2 -0.06 0.09 0.01 -0.04 2.09 2.09 1bqzA11 GLU 48 HB3 -0.08 -0.03 -0.08 -0.04 1.99 1.77 1bqzA11 GLU 48 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.10 1bqzA11 GLU 48 HG3 -0.05 -0.08 -0.43 -0.04 2.34 1.74 1bqzA11 ILE 49 H -0.27 0.37 -0.67 -0.55 8.25 7.14 1bqzA11 ILE 49 HA -0.25 -0.04 0.30 -0.75 4.18 3.43 1bqzA11 ILE 49 HB -1.17 0.18 0.03 -0.04 1.89 0.90 1bqzA11 ILE 49 HG12 -0.13 -0.04 0.03 -0.04 1.49 1.31 1bqzA11 ILE 49 HG13 -0.15 0.02 0.11 -0.04 1.21 1.14 1bqzA11 ILE 49 HG23 -0.33 -0.02 -0.15 -0.04 0.93 0.39 1bqzA11 ILE 49 HD13 0.01 -0.04 0.19 -0.04 0.88 1.00 1bqzA11 LYS 50 H -0.68 0.35 -0.38 -0.55 8.42 7.15 1bqzA11 LYS 50 HA -1.67 -0.02 0.37 -0.75 4.32 2.24 1bqzA11 LYS 50 HB2 -0.34 0.01 0.21 -0.04 1.87 1.70 1bqzA11 LYS 50 HB3 -0.27 0.07 0.13 -0.04 1.79 1.68 1bqzA11 LYS 50 HG2 -0.26 -0.05 0.08 -0.04 1.46 1.19 1bqzA11 LYS 50 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1bqzA11 LYS 50 HD2 -0.21 0.02 -0.41 -0.04 1.69 1.05 1bqzA11 LYS 50 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 1bqzA11 LYS 50 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1bqzA11 LYS 50 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1bqzA11 GLU 51 H -0.30 0.45 -0.21 -0.55 8.60 7.99 1bqzA11 GLU 51 HA -0.13 -0.01 0.38 -0.75 4.29 3.77 1bqzA11 GLU 51 HB2 -0.11 -0.02 0.12 -0.04 2.09 2.05 1bqzA11 GLU 51 HB3 -0.11 0.31 0.22 -0.04 1.99 2.37 1bqzA11 GLU 51 HG2 -0.02 0.00 -0.12 -0.04 2.34 2.15 1bqzA11 GLU 51 HG3 -0.06 -0.09 0.01 -0.04 2.34 2.16 1bqzA11 ALA 52 H -0.20 0.49 -0.24 -0.55 8.40 7.91 1bqzA11 ALA 52 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 1bqzA11 ALA 52 HB3 -0.04 0.11 0.15 -0.04 1.41 1.59 1bqzA11 TYR 53 H -0.14 0.60 -0.87 -0.55 8.29 7.33 1bqzA11 TYR 53 HA -0.13 -0.13 0.42 -0.75 4.56 3.97 1bqzA11 TYR 53 HB2 -0.06 0.21 0.22 -0.04 3.06 3.38 1bqzA11 TYR 53 HB3 -0.05 -0.07 0.07 -0.04 2.98 2.88 1bqzA11 TYR 53 HD2 -0.06 -0.12 -0.11 -0.04 7.15 6.82 1bqzA11 TYR 53 HE2 0.03 -0.00 -0.12 -0.04 6.85 6.72 1bqzA11 GLU 54 H 0.00 0.54 0.07 -0.55 8.60 8.66 1bqzA11 GLU 54 HA -0.02 0.01 0.29 -0.75 4.29 3.81 1bqzA11 GLU 54 HB2 -0.09 0.02 -0.03 -0.04 2.09 1.96 1bqzA11 GLU 54 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.94 1bqzA11 GLU 54 HG2 -0.01 -0.07 0.16 -0.04 2.34 2.37 1bqzA11 GLU 54 HG3 -0.06 0.05 0.20 -0.04 2.34 2.49 1bqzA11 VAL 55 H -0.18 0.21 -1.06 -0.55 8.24 6.66 1bqzA11 VAL 55 HA -0.38 0.09 0.73 -0.75 4.13 3.82 1bqzA11 VAL 55 HB -0.54 0.01 -0.00 -0.04 2.12 1.54 1bqzA11 VAL 55 HG13 -0.80 -0.01 -0.16 -0.04 0.97 -0.03 1bqzA11 VAL 55 HG23 -1.98 -0.01 -0.05 -0.04 0.95 -1.13 1bqzA11 LEU 56 H -0.24 0.80 0.31 -0.55 8.37 8.69 1bqzA11 LEU 56 HA 0.02 0.13 0.72 -0.75 4.35 4.47 1bqzA11 LEU 56 HB2 -0.81 0.00 -0.04 -0.04 1.64 0.76 1bqzA11 LEU 56 HB3 -0.46 0.12 0.01 -0.04 1.64 1.28 1bqzA11 LEU 56 HG -0.19 -0.07 -0.16 -0.04 1.64 1.18 1bqzA11 LEU 56 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1bqzA11 LEU 56 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.63 1bqzA11 THR 57 H -0.07 0.92 0.13 -0.55 8.28 8.71 1bqzA11 THR 57 HA -0.06 0.00 0.59 -0.75 4.39 4.17 1bqzA11 THR 57 HB -0.05 -0.02 0.17 -0.04 4.32 4.38 1bqzA11 THR 57 HG23 -0.19 -0.05 0.07 -0.04 1.22 1.02 1bqzA11 ASP 58 H -0.02 0.27 -1.03 -0.55 8.40 7.07 1bqzA11 ASP 58 HA -0.01 0.09 0.69 -0.75 4.63 4.65 1bqzA11 ASP 58 HB2 -0.04 0.20 -0.31 -0.04 2.71 2.51 1bqzA11 ASP 58 HB3 -0.01 -0.26 0.05 -0.04 2.70 2.43 1bqzA11 SER 59 H 0.00 0.23 0.10 -0.55 8.46 8.25 1bqzA11 SER 59 HA 0.02 0.10 0.35 -0.75 4.49 4.20 1bqzA11 SER 59 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 1bqzA11 SER 59 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1bqzA11 GLN 60 H 0.01 0.09 -0.19 -0.55 8.47 7.82 1bqzA11 GLN 60 HA 0.02 0.09 0.38 -0.75 4.36 4.09 1bqzA11 GLN 60 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1bqzA11 GLN 60 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 1bqzA11 GLN 60 HG2 0.02 0.02 -0.18 -0.04 2.40 2.22 1bqzA11 GLN 60 HG3 0.01 0.01 0.06 -0.04 2.39 2.42 1bqzA11 GLN 60 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 1bqzA11 GLN 60 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1bqzA11 LYS 61 H 0.02 0.11 -0.34 -0.55 8.42 7.66 1bqzA11 LYS 61 HA 0.17 0.01 0.58 -0.75 4.32 4.32 1bqzA11 LYS 61 HB2 -0.04 0.13 0.33 -0.04 1.87 2.25 1bqzA11 LYS 61 HB3 -0.21 -0.14 0.32 -0.04 1.79 1.73 1bqzA11 LYS 61 HG2 -0.00 -0.24 0.05 -0.04 1.46 1.23 1bqzA11 LYS 61 HG3 -0.06 0.46 0.23 -0.04 1.46 2.04 1bqzA11 LYS 61 HD2 -0.04 0.05 0.02 -0.04 1.69 1.67 1bqzA11 LYS 61 HD3 0.10 -0.06 0.04 -0.04 1.68 1.72 1bqzA11 LYS 61 HE2 0.02 -0.11 -0.09 -0.04 2.99 2.76 1bqzA11 LYS 61 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1bqzA11 ARG 62 H 0.06 0.67 0.21 -0.55 8.46 8.84 1bqzA11 ARG 62 HA 0.26 -0.00 0.41 -0.75 4.34 4.26 1bqzA11 ARG 62 HB2 0.13 0.00 0.08 -0.04 1.90 2.08 1bqzA11 ARG 62 HB3 0.16 0.04 0.19 -0.04 1.80 2.14 1bqzA11 ARG 62 HG2 0.05 0.14 -0.03 -0.04 1.67 1.79 1bqzA11 ARG 62 HG3 0.05 0.14 -0.04 -0.04 1.67 1.78 1bqzA11 ARG 62 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.20 1bqzA11 ARG 62 HD3 0.03 -0.12 -0.03 -0.04 3.22 3.06 1bqzA11 ALA 63 H 0.06 0.33 -0.63 -0.55 8.40 7.62 1bqzA11 ALA 63 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1bqzA11 ALA 63 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1bqzA11 ALA 64 H 0.10 0.31 -0.27 -0.55 8.40 7.99 1bqzA11 ALA 64 HA -0.02 0.08 0.66 -0.75 4.34 4.31 1bqzA11 ALA 64 HB3 0.01 0.10 0.20 -0.04 1.41 1.68 1bqzA11 TYR 65 H 0.35 0.94 0.23 -0.55 8.29 9.26 1bqzA11 TYR 65 HA -0.11 -0.02 0.46 -0.75 4.56 4.13 1bqzA11 TYR 65 HB2 0.09 0.17 0.05 -0.04 3.06 3.33 1bqzA11 TYR 65 HB3 0.05 -0.08 0.05 -0.04 2.98 2.96 1bqzA11 TYR 65 HD2 -0.37 0.12 0.10 -0.04 7.15 6.96 1bqzA11 TYR 65 HE2 -0.46 -0.00 -0.03 -0.04 6.85 6.32 1bqzA11 ASP 66 H 0.05 0.24 -0.64 -0.55 8.40 7.50 1bqzA11 ASP 66 HA -0.10 0.02 0.22 -0.75 4.63 4.02 1bqzA11 ASP 66 HB2 -0.02 -0.09 0.01 -0.04 2.71 2.57 1bqzA11 ASP 66 HB3 -0.03 0.40 0.21 -0.04 2.70 3.23 1bqzA11 GLN 67 H 0.06 0.27 -0.55 -0.55 8.47 7.71 1bqzA11 GLN 67 HA 0.12 0.18 0.80 -0.75 4.36 4.71 1bqzA11 GLN 67 HB2 0.06 -0.01 0.03 -0.04 2.15 2.18 1bqzA11 GLN 67 HB3 0.11 -0.02 0.12 -0.04 2.02 2.19 1bqzA11 GLN 67 HG2 0.04 -0.05 -0.60 -0.04 2.40 1.76 1bqzA11 GLN 67 HG3 0.02 0.09 -0.06 -0.04 2.39 2.39 1bqzA11 GLN 67 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1bqzA11 GLN 67 HE22 -0.07 -0.02 -0.04 -0.04 7.69 7.52 1bqzA11 TYR 68 H 0.24 0.41 -0.32 -0.55 8.29 8.06 1bqzA11 TYR 68 HA -0.07 -0.05 0.37 -0.75 4.56 4.05 1bqzA11 TYR 68 HB2 0.04 0.08 -0.59 -0.04 3.06 2.55 1bqzA11 TYR 68 HB3 0.03 -0.07 0.21 -0.04 2.98 3.11 1bqzA11 TYR 68 HD2 0.07 0.12 0.02 -0.04 7.15 7.32 1bqzA11 TYR 68 HE2 0.15 -0.02 0.04 -0.04 6.85 6.98 1bqzA11 GLY 69 H 0.01 0.18 -0.56 -0.55 8.43 7.51 1bqzA11 GLY 69 HA2 -0.06 0.03 0.31 -0.51 4.01 3.77 1bqzA11 GLY 69 HA3 0.02 0.13 0.83 -0.51 4.01 4.48 1bqzA11 HIS 70 H 0.09 0.18 0.15 -0.55 8.41 8.28 1bqzA11 HIS 70 HA 0.04 0.19 0.57 -0.75 4.63 4.68 1bqzA11 HIS 70 HB2 0.01 0.01 0.18 -0.04 3.26 3.43 1bqzA11 HIS 70 HB3 -0.01 0.04 0.12 -0.04 3.20 3.31 1bqzA11 HIS 70 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 1bqzA11 HIS 70 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1bqzA11 ALA 71 H 0.29 0.16 -0.59 -0.55 8.40 7.72 1bqzA11 ALA 71 HA -0.08 0.06 0.58 -0.75 4.34 4.14 1bqzA11 ALA 71 HB3 0.10 0.06 0.05 -0.04 1.41 1.58 1bqzA11 ALA 72 H 0.14 0.32 -0.16 -0.55 8.40 8.15 1bqzA11 ALA 72 HA 0.02 0.04 0.31 -0.75 4.34 3.95 1bqzA11 ALA 72 HB3 0.12 0.09 0.05 -0.04 1.41 1.63 1bqzA11 PHE 73 H 0.20 0.01 -0.97 -0.55 8.34 7.03 1bqzA11 PHE 73 HA -0.01 0.19 0.73 -0.75 4.62 4.77 1bqzA11 PHE 73 HB2 0.01 -0.02 -0.05 -0.04 3.15 3.05 1bqzA11 PHE 73 HB3 -0.02 -0.14 -0.08 -0.04 3.06 2.78 1bqzA11 PHE 73 HD2 -0.00 -0.04 -0.08 -0.04 7.28 7.12 1bqzA11 PHE 73 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1bqzA11 PHE 73 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1bqzA11 GLU 74 H 0.03 0.21 -0.16 -0.55 8.60 8.15 1bqzA11 GLU 74 HA -0.06 -0.06 0.40 -0.75 4.29 3.82 1bqzA11 GLU 74 HB2 -0.02 0.19 0.05 -0.04 2.09 2.26 1bqzA11 GLU 74 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 1bqzA11 GLU 74 HG2 -0.03 0.19 -0.01 -0.04 2.34 2.45 1bqzA11 GLU 74 HG3 -0.06 0.02 -0.55 -0.04 2.34 1.71 1bqzA11 GLN 75 H -0.14 0.15 0.05 -0.55 8.47 7.99 1bqzA11 GLN 75 HA -0.05 -0.03 0.32 -0.75 4.36 3.85 1bqzA11 GLN 75 HB2 -0.04 -0.03 -0.66 -0.04 2.15 1.38 1bqzA11 GLN 75 HB3 -0.01 0.02 0.29 -0.04 2.02 2.28 1bqzA11 GLN 75 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 1bqzA11 GLN 75 HG3 -0.07 -0.06 0.02 -0.04 2.39 2.23 1bqzA11 GLN 75 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1bqzA11 GLN 75 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1bqzA11 GLY 76 H 0.09 -0.05 -0.19 -0.55 8.43 7.73 1bqzA11 GLY 76 HA2 0.16 0.16 0.50 -0.51 4.01 4.33 1bqzA11 GLY 76 HA3 0.29 -0.02 0.22 -0.51 4.01 3.99 1bqzA11 GLY 77 H 0.07 0.12 0.06 -0.55 8.43 8.13 1bqzA11 GLY 77 HA2 -0.04 0.03 0.14 -0.51 4.01 3.63 1bqzA11 GLY 77 HA3 -0.00 0.16 0.34 -0.51 4.01 4.00