============================================================================= 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 60.380 -5.283 -0.784 -99.200 -91.000 TYR 6 0.840 57.190 -2.728 3.415 -99.200 -91.000 TYR 24 0.840 66.252 6.979 -1.399 -99.200 -91.000 TYR 31 0.840 75.135 6.146 3.237 -99.200 -91.000 HIS 32 0.900 75.223 14.542 0.712 -99.200 -91.000 PHE 46 1.000 74.304 4.003 -1.588 -99.200 -91.000 TYR 53 0.840 60.048 5.346 -1.850 -99.200 -91.000 TYR 65 0.840 58.131 -7.439 2.069 -99.200 -91.000 TYR 68 0.840 57.823 -10.433 6.905 -99.200 -91.000 HIS 70 0.900 51.818 -17.870 -0.695 -99.200 -91.000 PHE 73 1.000 47.547 -15.578 8.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA20 ALA 1 HA -0.07 -0.03 0.17 -0.75 4.34 3.65 1bqzA20 ALA 1 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 1bqzA20 LYS 2 H -0.07 0.10 0.06 -0.55 8.42 7.96 1bqzA20 LYS 2 HA -0.03 0.22 0.85 -0.75 4.32 4.61 1bqzA20 LYS 2 HB2 -0.05 0.07 -0.06 -0.04 1.87 1.79 1bqzA20 LYS 2 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.63 1bqzA20 LYS 2 HG2 -0.02 0.03 0.14 -0.04 1.46 1.57 1bqzA20 LYS 2 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1bqzA20 LYS 2 HD2 -0.01 0.09 -0.01 -0.04 1.69 1.72 1bqzA20 LYS 2 HD3 -0.01 -0.09 0.12 -0.04 1.68 1.67 1bqzA20 LYS 2 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1bqzA20 LYS 2 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1bqzA20 GLN 3 H -0.02 0.14 0.10 -0.55 8.47 8.15 1bqzA20 GLN 3 HA -0.01 0.12 0.55 -0.75 4.36 4.27 1bqzA20 GLN 3 HB2 -0.01 0.02 0.15 -0.04 2.15 2.26 1bqzA20 GLN 3 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1bqzA20 GLN 3 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.23 1bqzA20 GLN 3 HG3 -0.00 0.06 -0.02 -0.04 2.39 2.38 1bqzA20 GLN 3 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1bqzA20 GLN 3 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1bqzA20 ASP 4 H 0.01 0.30 0.15 -0.55 8.40 8.31 1bqzA20 ASP 4 HA -0.23 0.17 0.86 -0.75 4.63 4.68 1bqzA20 ASP 4 HB2 0.26 -0.17 0.03 -0.04 2.71 2.79 1bqzA20 ASP 4 HB3 0.37 0.08 0.03 -0.04 2.70 3.13 1bqzA20 TYR 5 H -1.39 0.31 0.12 -0.55 8.29 6.78 1bqzA20 TYR 5 HA -0.05 0.11 0.38 -0.75 4.56 4.24 1bqzA20 TYR 5 HB2 -0.29 -0.01 0.03 -0.04 3.06 2.75 1bqzA20 TYR 5 HB3 -0.16 0.12 0.09 -0.04 2.98 3.00 1bqzA20 TYR 5 HD2 -0.27 -0.01 0.03 -0.04 7.15 6.86 1bqzA20 TYR 5 HE2 -1.09 0.05 0.01 -0.04 6.85 5.78 1bqzA20 TYR 6 H 0.33 0.12 -0.27 -0.55 8.29 7.91 1bqzA20 TYR 6 HA 0.11 -0.01 0.17 -0.75 4.56 4.09 1bqzA20 TYR 6 HB2 0.25 -0.05 -0.08 -0.04 3.06 3.14 1bqzA20 TYR 6 HB3 0.14 0.07 -0.67 -0.04 2.98 2.48 1bqzA20 TYR 6 HD2 -0.14 0.03 -0.08 -0.04 7.15 6.91 1bqzA20 TYR 6 HE2 -0.11 -0.07 -0.18 -0.04 6.85 6.44 1bqzA20 GLU 7 H 0.17 0.27 -0.86 -0.55 8.60 7.64 1bqzA20 GLU 7 HA 0.13 0.18 0.58 -0.75 4.29 4.42 1bqzA20 GLU 7 HB2 0.13 -0.14 0.10 -0.04 2.09 2.15 1bqzA20 GLU 7 HB3 0.07 0.03 0.14 -0.04 1.99 2.19 1bqzA20 GLU 7 HG2 0.07 0.01 -0.02 -0.04 2.34 2.35 1bqzA20 GLU 7 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 1bqzA20 ILE 8 H 0.07 0.17 0.15 -0.55 8.25 8.09 1bqzA20 ILE 8 HA 0.05 0.02 0.32 -0.75 4.18 3.81 1bqzA20 ILE 8 HB 0.03 0.04 0.31 -0.04 1.89 2.23 1bqzA20 ILE 8 HG12 0.04 -0.06 -0.09 -0.04 1.49 1.34 1bqzA20 ILE 8 HG13 0.01 0.04 -0.06 -0.04 1.21 1.15 1bqzA20 ILE 8 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.63 1bqzA20 ILE 8 HD13 0.01 0.00 -0.44 -0.04 0.88 0.41 1bqzA20 LEU 9 H 0.04 0.43 -0.24 -0.55 8.37 8.06 1bqzA20 LEU 9 HA 0.10 0.06 0.36 -0.75 4.35 4.11 1bqzA20 LEU 9 HB2 0.06 0.03 0.01 -0.04 1.64 1.69 1bqzA20 LEU 9 HB3 0.10 -0.02 0.10 -0.04 1.64 1.78 1bqzA20 LEU 9 HG -0.03 -0.03 -0.05 -0.04 1.64 1.48 1bqzA20 LEU 9 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 1bqzA20 LEU 9 HD23 0.15 0.07 -0.02 -0.04 0.89 1.05 1bqzA20 GLY 10 H 0.09 0.20 -0.78 -0.55 8.43 7.39 1bqzA20 GLY 10 HA2 0.08 0.04 0.35 -0.51 4.01 3.97 1bqzA20 GLY 10 HA3 0.08 0.06 0.59 -0.51 4.01 4.24 1bqzA20 VAL 11 H 0.12 0.15 -0.07 -0.55 8.24 7.89 1bqzA20 VAL 11 HA 0.10 0.15 0.72 -0.75 4.13 4.35 1bqzA20 VAL 11 HB 0.21 -0.02 -0.03 -0.04 2.12 2.24 1bqzA20 VAL 11 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.92 1bqzA20 VAL 11 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.84 1bqzA20 SER 12 H 0.13 0.07 0.15 -0.55 8.46 8.26 1bqzA20 SER 12 HA 0.11 0.20 0.54 -0.75 4.49 4.59 1bqzA20 SER 12 HB2 0.07 0.13 0.07 -0.04 3.95 4.17 1bqzA20 SER 12 HB3 0.07 -0.03 0.06 -0.04 3.93 3.99 1bqzA20 LYS 13 H 0.05 0.26 0.09 -0.55 8.42 8.27 1bqzA20 LYS 13 HA -0.38 -0.07 0.26 -0.75 4.32 3.37 1bqzA20 LYS 13 HB2 -0.47 0.01 -0.01 -0.04 1.87 1.36 1bqzA20 LYS 13 HB3 -0.13 0.02 0.10 -0.04 1.79 1.73 1bqzA20 LYS 13 HG2 -0.15 -0.14 -0.02 -0.04 1.46 1.11 1bqzA20 LYS 13 HG3 -0.34 0.07 -0.43 -0.04 1.46 0.71 1bqzA20 LYS 13 HD2 -1.67 0.03 -0.06 -0.04 1.69 -0.06 1bqzA20 LYS 13 HD3 -0.13 -0.02 -0.03 -0.04 1.68 1.45 1bqzA20 LYS 13 HE2 -0.28 -0.09 -0.06 -0.04 2.99 2.52 1bqzA20 LYS 13 HE3 -0.34 0.10 -0.17 -0.04 2.99 2.53 1bqzA20 THR 14 H -0.08 -0.06 -0.86 -0.55 8.28 6.73 1bqzA20 THR 14 HA -0.14 0.19 0.74 -0.75 4.39 4.43 1bqzA20 THR 14 HB -0.05 0.05 0.10 -0.04 4.32 4.38 1bqzA20 THR 14 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.90 1bqzA20 ALA 15 H 0.15 0.98 -0.18 -0.55 8.40 8.81 1bqzA20 ALA 15 HA 0.10 -0.01 0.30 -0.75 4.34 3.97 1bqzA20 ALA 15 HB3 0.23 -0.08 0.11 -0.04 1.41 1.63 1bqzA20 GLU 16 H 0.13 0.07 -0.06 -0.55 8.60 8.20 1bqzA20 GLU 16 HA 0.07 0.11 0.34 -0.75 4.29 4.06 1bqzA20 GLU 16 HB2 0.05 0.00 -0.55 -0.04 2.09 1.55 1bqzA20 GLU 16 HB3 0.03 -0.21 0.01 -0.04 1.99 1.78 1bqzA20 GLU 16 HG2 0.05 0.11 0.32 -0.04 2.34 2.77 1bqzA20 GLU 16 HG3 0.03 0.05 0.19 -0.04 2.34 2.58 1bqzA20 GLU 17 H 0.02 0.33 0.08 -0.55 8.60 8.48 1bqzA20 GLU 17 HA -0.07 0.01 0.35 -0.75 4.29 3.83 1bqzA20 GLU 17 HB2 -0.13 0.08 0.02 -0.04 2.09 2.02 1bqzA20 GLU 17 HB3 -0.07 0.10 0.07 -0.04 1.99 2.06 1bqzA20 GLU 17 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.30 1bqzA20 GLU 17 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 1bqzA20 ARG 18 H -0.02 0.14 -0.27 -0.55 8.46 7.76 1bqzA20 ARG 18 HA -0.03 0.09 0.36 -0.75 4.34 3.99 1bqzA20 ARG 18 HB2 -0.01 0.08 -0.00 -0.04 1.90 1.93 1bqzA20 ARG 18 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 1bqzA20 ARG 18 HG2 0.01 -0.16 -0.09 -0.04 1.67 1.38 1bqzA20 ARG 18 HG3 0.01 0.05 -0.06 -0.04 1.67 1.63 1bqzA20 ARG 18 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1bqzA20 ARG 18 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 1bqzA20 GLU 19 H 0.02 0.31 -0.19 -0.55 8.60 8.19 1bqzA20 GLU 19 HA 0.03 0.15 0.64 -0.75 4.29 4.36 1bqzA20 GLU 19 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 1bqzA20 GLU 19 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1bqzA20 GLU 19 HG2 0.04 -0.09 0.02 -0.04 2.34 2.27 1bqzA20 GLU 19 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 1bqzA20 ILE 20 H 0.03 0.46 -0.22 -0.55 8.25 7.97 1bqzA20 ILE 20 HA 0.10 0.12 0.56 -0.75 4.18 4.21 1bqzA20 ILE 20 HB 0.01 -0.05 0.12 -0.04 1.89 1.94 1bqzA20 ILE 20 HG12 0.08 0.07 -0.19 -0.04 1.49 1.40 1bqzA20 ILE 20 HG13 0.04 -0.06 -0.38 -0.04 1.21 0.77 1bqzA20 ILE 20 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.92 1bqzA20 ILE 20 HD13 0.03 0.03 -0.09 -0.04 0.88 0.81 1bqzA20 ARG 21 H -0.05 1.06 0.28 -0.55 8.46 9.19 1bqzA20 ARG 21 HA 0.11 -0.00 0.33 -0.75 4.34 4.02 1bqzA20 ARG 21 HB2 -0.13 -0.01 0.07 -0.04 1.90 1.79 1bqzA20 ARG 21 HB3 -0.30 -0.07 0.12 -0.04 1.80 1.51 1bqzA20 ARG 21 HG2 -0.07 -0.14 -0.05 -0.04 1.67 1.36 1bqzA20 ARG 21 HG3 -0.03 0.00 0.08 -0.04 1.67 1.68 1bqzA20 ARG 21 HD2 0.01 0.04 -0.49 -0.04 3.22 2.74 1bqzA20 ARG 21 HD3 -0.01 -0.06 -0.27 -0.04 3.22 2.83 1bqzA20 LYS 22 H 0.05 0.03 -1.20 -0.55 8.42 6.75 1bqzA20 LYS 22 HA 0.04 0.04 0.44 -0.75 4.32 4.08 1bqzA20 LYS 22 HB2 0.02 0.19 0.17 -0.04 1.87 2.21 1bqzA20 LYS 22 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1bqzA20 LYS 22 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1bqzA20 LYS 22 HG3 0.04 0.06 -0.21 -0.04 1.46 1.31 1bqzA20 LYS 22 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1bqzA20 LYS 22 HD3 0.02 -0.14 0.10 -0.04 1.68 1.62 1bqzA20 LYS 22 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1bqzA20 LYS 22 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1bqzA20 ALA 23 H 0.10 0.47 -0.03 -0.55 8.40 8.39 1bqzA20 ALA 23 HA 0.08 0.01 0.41 -0.75 4.34 4.09 1bqzA20 ALA 23 HB3 0.11 0.01 0.24 -0.04 1.41 1.74 1bqzA20 TYR 24 H 0.28 0.39 -0.28 -0.55 8.29 8.12 1bqzA20 TYR 24 HA 0.06 0.06 0.41 -0.75 4.56 4.33 1bqzA20 TYR 24 HB2 0.11 -0.01 -0.00 -0.04 3.06 3.11 1bqzA20 TYR 24 HB3 0.17 0.10 0.04 -0.04 2.98 3.25 1bqzA20 TYR 24 HD2 0.12 0.01 0.01 -0.04 7.15 7.25 1bqzA20 TYR 24 HE2 0.06 0.02 0.07 -0.04 6.85 6.96 1bqzA20 LYS 25 H 0.15 0.29 -0.32 -0.55 8.42 7.98 1bqzA20 LYS 25 HA -0.10 -0.06 0.38 -0.75 4.32 3.79 1bqzA20 LYS 25 HB2 0.05 0.15 0.57 -0.04 1.87 2.59 1bqzA20 LYS 25 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.84 1bqzA20 LYS 25 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1bqzA20 LYS 25 HG3 -0.03 -0.07 0.10 -0.04 1.46 1.41 1bqzA20 LYS 25 HD2 0.05 0.00 0.08 -0.04 1.69 1.78 1bqzA20 LYS 25 HD3 0.02 -0.06 -0.30 -0.04 1.68 1.31 1bqzA20 LYS 25 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1bqzA20 LYS 25 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1bqzA20 ARG 26 H 0.02 0.93 0.01 -0.55 8.46 8.87 1bqzA20 ARG 26 HA -0.05 0.01 0.47 -0.75 4.34 4.02 1bqzA20 ARG 26 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1bqzA20 ARG 26 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.76 1bqzA20 ARG 26 HG2 0.04 0.21 0.26 -0.04 1.67 2.14 1bqzA20 ARG 26 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 1bqzA20 ARG 26 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.04 1bqzA20 ARG 26 HD3 0.05 -0.11 -0.89 -0.04 3.22 2.23 1bqzA20 LEU 27 H 0.04 0.73 -0.02 -0.55 8.37 8.57 1bqzA20 LEU 27 HA -0.03 0.05 0.55 -0.75 4.35 4.17 1bqzA20 LEU 27 HB2 0.17 -0.06 0.07 -0.04 1.64 1.78 1bqzA20 LEU 27 HB3 0.10 0.11 0.16 -0.04 1.64 1.98 1bqzA20 LEU 27 HG 0.15 0.01 0.23 -0.04 1.64 1.99 1bqzA20 LEU 27 HD13 0.28 -0.03 -0.29 -0.04 0.93 0.85 1bqzA20 LEU 27 HD23 0.24 -0.02 -0.30 -0.04 0.89 0.77 1bqzA20 ALA 28 H -0.08 0.96 0.04 -0.55 8.40 8.77 1bqzA20 ALA 28 HA -0.07 0.03 0.54 -0.75 4.34 4.08 1bqzA20 ALA 28 HB3 -0.64 -0.04 0.09 -0.04 1.41 0.78 1bqzA20 MET 29 H -0.14 0.63 -0.03 -0.55 8.47 8.38 1bqzA20 MET 29 HA -0.15 -0.03 0.41 -0.75 4.52 3.99 1bqzA20 MET 29 HB2 -0.15 -0.09 0.10 -0.04 2.15 1.97 1bqzA20 MET 29 HB3 -0.12 0.06 0.23 -0.04 2.03 2.16 1bqzA20 MET 29 HG2 -0.09 -0.05 0.19 -0.04 2.63 2.64 1bqzA20 MET 29 HG3 -0.11 -0.08 0.03 -0.04 2.56 2.36 1bqzA20 MET 29 HE3 -0.07 -0.02 0.03 -0.04 2.10 2.00 1bqzA20 LYS 30 H -0.12 0.18 -0.84 -0.55 8.42 7.09 1bqzA20 LYS 30 HA -0.17 0.06 0.58 -0.75 4.32 4.03 1bqzA20 LYS 30 HB2 -0.17 0.29 0.18 -0.04 1.87 2.14 1bqzA20 LYS 30 HB3 -0.34 -0.05 0.02 -0.04 1.79 1.37 1bqzA20 LYS 30 HG2 -0.15 -0.07 0.06 -0.04 1.46 1.25 1bqzA20 LYS 30 HG3 -0.14 -0.04 -0.02 -0.04 1.46 1.22 1bqzA20 LYS 30 HD2 -0.09 0.07 0.07 -0.04 1.69 1.70 1bqzA20 LYS 30 HD3 -0.11 -0.01 0.03 -0.04 1.68 1.54 1bqzA20 LYS 30 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1bqzA20 LYS 30 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.85 1bqzA20 TYR 31 H -0.00 0.25 -0.35 -0.55 8.29 7.64 1bqzA20 TYR 31 HA -0.07 0.08 0.92 -0.75 4.56 4.73 1bqzA20 TYR 31 HB2 -0.24 0.31 0.26 -0.04 3.06 3.34 1bqzA20 TYR 31 HB3 -0.59 -0.14 0.17 -0.04 2.98 2.39 1bqzA20 TYR 31 HD2 -0.14 -0.02 0.06 -0.04 7.15 7.02 1bqzA20 TYR 31 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.78 1bqzA20 HIS 32 H 0.31 0.25 -0.29 -0.55 8.41 8.14 1bqzA20 HIS 32 HA -0.05 0.01 0.33 -0.75 4.63 4.17 1bqzA20 HIS 32 HB2 -0.04 -0.05 0.15 -0.04 3.26 3.29 1bqzA20 HIS 32 HB3 -0.06 0.17 0.15 -0.04 3.20 3.41 1bqzA20 HIS 32 HD2 -0.06 -0.12 -0.61 -0.04 6.97 6.13 1bqzA20 HIS 32 HE1 -0.02 -0.02 -0.13 -0.04 7.75 7.53 1bqzA20 PRO 33 HA -0.14 -0.02 0.34 -0.51 4.44 4.11 1bqzA20 PRO 33 HB2 -0.10 0.05 0.20 -0.04 2.28 2.39 1bqzA20 PRO 33 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 1bqzA20 PRO 33 HG2 -0.04 0.07 0.04 -0.04 2.03 2.05 1bqzA20 PRO 33 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1bqzA20 PRO 33 HD2 0.21 0.15 0.13 -0.04 3.68 4.13 1bqzA20 PRO 33 HD3 0.04 0.10 0.15 -0.04 3.65 3.90 1bqzA20 ASP 34 H -0.36 1.06 -0.04 -0.55 8.40 8.51 1bqzA20 ASP 34 HA -0.20 0.17 0.75 -0.75 4.63 4.60 1bqzA20 ASP 34 HB2 0.02 0.01 -0.05 -0.04 2.71 2.65 1bqzA20 ASP 34 HB3 -0.35 0.02 -0.25 -0.04 2.70 2.08 1bqzA20 ARG 35 H -0.04 0.12 0.25 -0.55 8.46 8.23 1bqzA20 ARG 35 HA 0.02 0.22 0.80 -0.75 4.34 4.62 1bqzA20 ARG 35 HB2 0.11 -0.01 0.01 -0.04 1.90 1.97 1bqzA20 ARG 35 HB3 0.10 0.08 -0.13 -0.04 1.80 1.81 1bqzA20 ARG 35 HG2 0.42 0.06 0.03 -0.04 1.67 2.14 1bqzA20 ARG 35 HG3 0.16 -0.01 0.21 -0.04 1.67 1.99 1bqzA20 ARG 35 HD2 -0.00 0.06 0.01 -0.04 3.22 3.24 1bqzA20 ARG 35 HD3 0.12 -0.09 -0.62 -0.04 3.22 2.59 1bqzA20 ASN 36 H -0.00 0.26 0.28 -0.55 8.53 8.52 1bqzA20 ASN 36 HA 0.19 0.10 0.39 -0.75 4.76 4.68 1bqzA20 ASN 36 HB2 -0.02 0.20 0.15 -0.04 2.88 3.18 1bqzA20 ASN 36 HB3 0.05 -0.04 -0.08 -0.04 2.79 2.68 1bqzA20 ASN 36 HD21 -0.20 0.99 0.38 -0.04 7.03 8.17 1bqzA20 ASN 36 HD22 -0.64 -0.14 0.05 -0.04 7.74 6.97 1bqzA20 GLN 37 H -0.00 0.01 -0.91 -0.55 8.47 7.02 1bqzA20 GLN 37 HA 0.02 0.07 0.43 -0.75 4.36 4.12 1bqzA20 GLN 37 HB2 -0.01 0.08 -0.18 -0.04 2.15 2.00 1bqzA20 GLN 37 HB3 -0.00 0.00 0.03 -0.04 2.02 2.01 1bqzA20 GLN 37 HG2 -0.02 -0.08 -0.19 -0.04 2.40 2.08 1bqzA20 GLN 37 HG3 -0.05 0.02 -0.30 -0.04 2.39 2.02 1bqzA20 GLN 37 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1bqzA20 GLN 37 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 1bqzA20 GLY 38 H 0.04 1.10 -0.25 -0.55 8.43 8.76 1bqzA20 GLY 38 HA2 0.02 0.16 0.85 -0.51 4.01 4.52 1bqzA20 GLY 38 HA3 0.02 -0.01 0.33 -0.51 4.01 3.85 1bqzA20 ASP 39 H 0.04 0.30 -0.34 -0.55 8.40 7.86 1bqzA20 ASP 39 HA 0.01 -0.00 0.45 -0.75 4.63 4.33 1bqzA20 ASP 39 HB2 0.07 0.05 -0.42 -0.04 2.71 2.37 1bqzA20 ASP 39 HB3 0.04 -0.15 0.03 -0.04 2.70 2.58 1bqzA20 LYS 40 H -0.01 0.19 0.14 -0.55 8.42 8.19 1bqzA20 LYS 40 HA -0.01 0.22 0.74 -0.75 4.32 4.51 1bqzA20 LYS 40 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 1bqzA20 LYS 40 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1bqzA20 LYS 40 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1bqzA20 LYS 40 HG3 0.02 0.11 0.01 -0.04 1.46 1.56 1bqzA20 LYS 40 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 1bqzA20 LYS 40 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1bqzA20 LYS 40 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1bqzA20 LYS 40 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 1bqzA20 GLU 41 H -0.06 0.09 0.05 -0.55 8.60 8.14 1bqzA20 GLU 41 HA -0.09 0.07 0.34 -0.75 4.29 3.86 1bqzA20 GLU 41 HB2 -0.08 0.07 0.00 -0.04 2.09 2.04 1bqzA20 GLU 41 HB3 -0.05 0.04 0.13 -0.04 1.99 2.07 1bqzA20 GLU 41 HG2 -0.04 -0.13 0.04 -0.04 2.34 2.17 1bqzA20 GLU 41 HG3 -0.09 -0.06 -0.15 -0.04 2.34 2.00 1bqzA20 ALA 42 H -0.21 0.08 -0.86 -0.55 8.40 6.86 1bqzA20 ALA 42 HA -0.49 0.08 0.60 -0.75 4.34 3.78 1bqzA20 ALA 42 HB3 -0.44 0.05 -0.02 -0.04 1.41 0.96 1bqzA20 GLU 43 H -0.35 0.35 -0.06 -0.55 8.60 7.99 1bqzA20 GLU 43 HA 0.02 0.03 0.39 -0.75 4.29 3.98 1bqzA20 GLU 43 HB2 -0.05 -0.02 0.33 -0.04 2.09 2.30 1bqzA20 GLU 43 HB3 -0.10 -0.02 0.05 -0.04 1.99 1.88 1bqzA20 GLU 43 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 1bqzA20 GLU 43 HG3 0.11 -0.03 0.12 -0.04 2.34 2.49 1bqzA20 ALA 44 H -0.28 0.26 -0.63 -0.55 8.40 7.20 1bqzA20 ALA 44 HA -0.10 0.04 0.44 -0.75 4.34 3.97 1bqzA20 ALA 44 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 1bqzA20 LYS 45 H -0.28 0.22 0.05 -0.55 8.42 7.84 1bqzA20 LYS 45 HA -0.06 -0.04 0.34 -0.75 4.32 3.80 1bqzA20 LYS 45 HB2 -0.12 -0.02 0.15 -0.04 1.87 1.84 1bqzA20 LYS 45 HB3 -0.30 0.12 0.12 -0.04 1.79 1.70 1bqzA20 LYS 45 HG2 0.17 0.06 -0.21 -0.04 1.46 1.43 1bqzA20 LYS 45 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 1bqzA20 LYS 45 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1bqzA20 LYS 45 HD3 0.10 0.05 -0.03 -0.04 1.68 1.76 1bqzA20 LYS 45 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1bqzA20 LYS 45 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1bqzA20 PHE 46 H -0.35 0.42 -0.78 -0.55 8.34 7.08 1bqzA20 PHE 46 HA 0.10 0.05 0.38 -0.75 4.62 4.40 1bqzA20 PHE 46 HB2 0.02 0.26 0.21 -0.04 3.15 3.60 1bqzA20 PHE 46 HB3 0.11 -0.03 0.02 -0.04 3.06 3.12 1bqzA20 PHE 46 HD2 -0.05 -0.04 -0.16 -0.04 7.28 6.98 1bqzA20 PHE 46 HE2 -0.25 0.02 -0.06 -0.04 7.38 7.05 1bqzA20 PHE 46 HZ -0.37 -0.01 -0.07 -0.04 7.32 6.83 1bqzA20 LYS 47 H 0.08 0.63 0.17 -0.55 8.42 8.75 1bqzA20 LYS 47 HA -0.05 0.07 0.70 -0.75 4.32 4.29 1bqzA20 LYS 47 HB2 0.02 -0.03 0.11 -0.04 1.87 1.92 1bqzA20 LYS 47 HB3 0.05 0.14 0.18 -0.04 1.79 2.12 1bqzA20 LYS 47 HG2 -0.07 -0.10 -0.37 -0.04 1.46 0.89 1bqzA20 LYS 47 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.34 1bqzA20 LYS 47 HD2 -0.04 0.24 0.41 -0.04 1.69 2.26 1bqzA20 LYS 47 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.59 1bqzA20 LYS 47 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.89 1bqzA20 LYS 47 HE3 -0.06 -0.09 0.03 -0.04 2.99 2.83 1bqzA20 GLU 48 H -0.06 1.16 0.01 -0.55 8.60 9.16 1bqzA20 GLU 48 HA -0.11 -0.02 0.31 -0.75 4.29 3.71 1bqzA20 GLU 48 HB2 -0.06 0.12 0.10 -0.04 2.09 2.21 1bqzA20 GLU 48 HB3 -0.05 -0.07 -0.06 -0.04 1.99 1.76 1bqzA20 GLU 48 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.13 1bqzA20 GLU 48 HG3 -0.06 -0.07 -0.35 -0.04 2.34 1.81 1bqzA20 ILE 49 H -0.19 0.40 -0.75 -0.55 8.25 7.16 1bqzA20 ILE 49 HA -0.25 -0.06 0.32 -0.75 4.18 3.43 1bqzA20 ILE 49 HB -0.76 0.27 0.10 -0.04 1.89 1.46 1bqzA20 ILE 49 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.30 1bqzA20 ILE 49 HG13 -0.03 0.02 0.06 -0.04 1.21 1.21 1bqzA20 ILE 49 HG23 -0.22 -0.04 -0.13 -0.04 0.93 0.50 1bqzA20 ILE 49 HD13 0.28 -0.01 0.08 -0.04 0.88 1.19 1bqzA20 LYS 50 H -0.72 0.28 -0.19 -0.55 8.42 7.23 1bqzA20 LYS 50 HA -1.09 -0.01 0.37 -0.75 4.32 2.84 1bqzA20 LYS 50 HB2 -0.14 -0.04 0.11 -0.04 1.87 1.76 1bqzA20 LYS 50 HB3 -0.43 0.04 0.23 -0.04 1.79 1.58 1bqzA20 LYS 50 HG2 -0.24 0.15 -0.04 -0.04 1.46 1.29 1bqzA20 LYS 50 HG3 -0.13 -0.09 -0.20 -0.04 1.46 1.01 1bqzA20 LYS 50 HD2 -0.04 -0.03 0.14 -0.04 1.69 1.71 1bqzA20 LYS 50 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.53 1bqzA20 LYS 50 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1bqzA20 LYS 50 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1bqzA20 GLU 51 H -0.37 0.46 -0.55 -0.55 8.60 7.59 1bqzA20 GLU 51 HA -0.21 0.03 0.42 -0.75 4.29 3.78 1bqzA20 GLU 51 HB2 -0.16 0.02 0.05 -0.04 2.09 1.96 1bqzA20 GLU 51 HB3 -0.19 0.29 0.15 -0.04 1.99 2.20 1bqzA20 GLU 51 HG2 -0.17 -0.05 -0.14 -0.04 2.34 1.93 1bqzA20 GLU 51 HG3 -0.14 -0.04 0.05 -0.04 2.34 2.17 1bqzA20 ALA 52 H -0.42 0.50 -0.20 -0.55 8.40 7.73 1bqzA20 ALA 52 HA -0.42 -0.07 0.32 -0.75 4.34 3.42 1bqzA20 ALA 52 HB3 -0.32 0.05 0.06 -0.04 1.41 1.15 1bqzA20 TYR 53 H -0.66 0.41 -0.65 -0.55 8.29 6.84 1bqzA20 TYR 53 HA -0.15 -0.15 0.37 -0.75 4.56 3.88 1bqzA20 TYR 53 HB2 -0.10 0.19 0.10 -0.04 3.06 3.21 1bqzA20 TYR 53 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.90 1bqzA20 TYR 53 HD2 -0.09 -0.09 -0.04 -0.04 7.15 6.89 1bqzA20 TYR 53 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.64 1bqzA20 GLU 54 H -0.12 0.84 -0.14 -0.55 8.60 8.63 1bqzA20 GLU 54 HA -0.05 0.02 0.32 -0.75 4.29 3.82 1bqzA20 GLU 54 HB2 -0.18 -0.01 -0.02 -0.04 2.09 1.83 1bqzA20 GLU 54 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 1bqzA20 GLU 54 HG2 -0.07 -0.09 0.13 -0.04 2.34 2.27 1bqzA20 GLU 54 HG3 -0.15 0.00 0.22 -0.04 2.34 2.37 1bqzA20 VAL 55 H -0.27 0.54 -0.69 -0.55 8.24 7.28 1bqzA20 VAL 55 HA -0.22 0.09 0.90 -0.75 4.13 4.14 1bqzA20 VAL 55 HB -0.81 0.08 0.15 -0.04 2.12 1.50 1bqzA20 VAL 55 HG13 -0.56 -0.06 -0.12 -0.04 0.97 0.18 1bqzA20 VAL 55 HG23 -1.15 -0.01 -0.01 -0.04 0.95 -0.26 1bqzA20 LEU 56 H -0.28 0.57 0.19 -0.55 8.37 8.31 1bqzA20 LEU 56 HA 0.15 0.10 0.55 -0.75 4.35 4.40 1bqzA20 LEU 56 HB2 0.02 -0.09 -0.05 -0.04 1.64 1.48 1bqzA20 LEU 56 HB3 -0.48 0.03 -0.01 -0.04 1.64 1.14 1bqzA20 LEU 56 HG -0.05 -0.07 0.11 -0.04 1.64 1.59 1bqzA20 LEU 56 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1bqzA20 LEU 56 HD23 -0.30 0.03 -0.23 -0.04 0.89 0.35 1bqzA20 THR 57 H -0.03 0.39 0.10 -0.55 8.28 8.19 1bqzA20 THR 57 HA -0.02 0.06 0.62 -0.75 4.39 4.29 1bqzA20 THR 57 HB -0.06 -0.02 0.18 -0.04 4.32 4.38 1bqzA20 THR 57 HG23 -0.11 -0.06 0.08 -0.04 1.22 1.09 1bqzA20 ASP 58 H -0.01 0.16 -1.12 -0.55 8.40 6.88 1bqzA20 ASP 58 HA -0.01 0.12 0.80 -0.75 4.63 4.78 1bqzA20 ASP 58 HB2 -0.04 0.11 -0.24 -0.04 2.71 2.51 1bqzA20 ASP 58 HB3 -0.02 -0.18 0.13 -0.04 2.70 2.58 1bqzA20 SER 59 H 0.00 0.24 0.06 -0.55 8.46 8.21 1bqzA20 SER 59 HA 0.02 0.06 0.27 -0.75 4.49 4.09 1bqzA20 SER 59 HB2 0.00 0.00 0.03 -0.04 3.95 3.95 1bqzA20 SER 59 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 1bqzA20 GLN 60 H 0.00 -0.03 -0.77 -0.55 8.47 7.13 1bqzA20 GLN 60 HA 0.02 0.07 0.37 -0.75 4.36 4.07 1bqzA20 GLN 60 HB2 -0.00 0.00 0.14 -0.04 2.15 2.24 1bqzA20 GLN 60 HB3 0.01 0.03 0.02 -0.04 2.02 2.05 1bqzA20 GLN 60 HG2 0.01 0.03 0.03 -0.04 2.40 2.42 1bqzA20 GLN 60 HG3 0.01 0.01 0.00 -0.04 2.39 2.38 1bqzA20 GLN 60 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 1bqzA20 GLN 60 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1bqzA20 LYS 61 H 0.00 0.28 0.13 -0.55 8.42 8.28 1bqzA20 LYS 61 HA 0.09 0.05 0.63 -0.75 4.32 4.34 1bqzA20 LYS 61 HB2 -0.06 0.17 0.35 -0.04 1.87 2.29 1bqzA20 LYS 61 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.75 1bqzA20 LYS 61 HG2 -0.06 0.16 0.35 -0.04 1.46 1.88 1bqzA20 LYS 61 HG3 -0.15 -0.00 0.09 -0.04 1.46 1.36 1bqzA20 LYS 61 HD2 0.02 -0.17 -0.31 -0.04 1.69 1.19 1bqzA20 LYS 61 HD3 -0.01 0.05 0.00 -0.04 1.68 1.67 1bqzA20 LYS 61 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 1bqzA20 LYS 61 HE3 0.10 -0.07 0.06 -0.04 2.99 3.04 1bqzA20 ARG 62 H 0.06 0.77 0.22 -0.55 8.46 8.95 1bqzA20 ARG 62 HA 0.23 -0.03 0.33 -0.75 4.34 4.11 1bqzA20 ARG 62 HB2 0.12 -0.02 0.09 -0.04 1.90 2.04 1bqzA20 ARG 62 HB3 0.12 0.07 0.28 -0.04 1.80 2.23 1bqzA20 ARG 62 HG2 0.04 0.20 -0.18 -0.04 1.67 1.69 1bqzA20 ARG 62 HG3 0.04 0.11 -0.25 -0.04 1.67 1.53 1bqzA20 ARG 62 HD2 0.03 0.11 -0.17 -0.04 3.22 3.15 1bqzA20 ARG 62 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.03 1bqzA20 ALA 63 H 0.05 0.23 -0.85 -0.55 8.40 7.29 1bqzA20 ALA 63 HA 0.01 0.07 0.58 -0.75 4.34 4.25 1bqzA20 ALA 63 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1bqzA20 ALA 64 H 0.08 0.34 -0.17 -0.55 8.40 8.10 1bqzA20 ALA 64 HA 0.04 0.09 0.65 -0.75 4.34 4.38 1bqzA20 ALA 64 HB3 0.12 0.06 0.21 -0.04 1.41 1.76 1bqzA20 TYR 65 H 0.24 0.90 0.17 -0.55 8.29 9.04 1bqzA20 TYR 65 HA -0.11 -0.01 0.44 -0.75 4.56 4.13 1bqzA20 TYR 65 HB2 0.07 0.09 0.02 -0.04 3.06 3.21 1bqzA20 TYR 65 HB3 -0.48 0.16 -0.04 -0.04 2.98 2.58 1bqzA20 TYR 65 HD2 -0.09 0.02 -0.00 -0.04 7.15 7.04 1bqzA20 TYR 65 HE2 0.16 -0.02 -0.00 -0.04 6.85 6.95 1bqzA20 ASP 66 H -0.04 0.33 -0.40 -0.55 8.40 7.74 1bqzA20 ASP 66 HA -0.20 -0.03 0.21 -0.75 4.63 3.85 1bqzA20 ASP 66 HB2 -0.06 -0.04 0.04 -0.04 2.71 2.60 1bqzA20 ASP 66 HB3 -0.06 0.22 0.15 -0.04 2.70 2.97 1bqzA20 GLN 67 H -0.09 0.19 -0.98 -0.55 8.47 7.04 1bqzA20 GLN 67 HA 0.06 0.18 0.78 -0.75 4.36 4.63 1bqzA20 GLN 67 HB2 -0.00 0.04 -0.05 -0.04 2.15 2.10 1bqzA20 GLN 67 HB3 0.12 0.03 -0.02 -0.04 2.02 2.11 1bqzA20 GLN 67 HG2 0.05 0.01 -0.06 -0.04 2.40 2.37 1bqzA20 GLN 67 HG3 -0.02 0.01 -0.39 -0.04 2.39 1.95 1bqzA20 GLN 67 HE21 -0.16 -0.03 -0.03 -0.04 6.97 6.71 1bqzA20 GLN 67 HE22 -0.14 -0.01 -0.07 -0.04 7.69 7.42 1bqzA20 TYR 68 H -0.31 0.53 -0.04 -0.55 8.29 7.92 1bqzA20 TYR 68 HA -0.38 -0.10 0.37 -0.75 4.56 3.70 1bqzA20 TYR 68 HB2 -0.09 0.18 -0.61 -0.04 3.06 2.50 1bqzA20 TYR 68 HB3 -0.15 -0.07 0.23 -0.04 2.98 2.96 1bqzA20 TYR 68 HD2 -0.30 0.01 -0.03 -0.04 7.15 6.79 1bqzA20 TYR 68 HE2 -0.20 -0.06 -0.01 -0.04 6.85 6.54 1bqzA20 GLY 69 H -0.03 0.26 -0.39 -0.55 8.43 7.73 1bqzA20 GLY 69 HA2 -0.11 -0.02 0.32 -0.51 4.01 3.69 1bqzA20 GLY 69 HA3 -0.18 0.15 0.78 -0.51 4.01 4.25 1bqzA20 HIS 70 H -0.51 0.15 0.11 -0.55 8.41 7.62 1bqzA20 HIS 70 HA 0.11 0.15 0.31 -0.75 4.63 4.44 1bqzA20 HIS 70 HB2 0.06 0.11 -0.10 -0.04 3.26 3.30 1bqzA20 HIS 70 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 1bqzA20 HIS 70 HD2 0.04 0.03 0.04 -0.04 6.97 7.03 1bqzA20 HIS 70 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 1bqzA20 ALA 71 H -0.24 0.02 -0.69 -0.55 8.40 6.95 1bqzA20 ALA 71 HA 0.17 -0.01 0.35 -0.75 4.34 4.10 1bqzA20 ALA 71 HB3 -0.02 0.04 0.03 -0.04 1.41 1.43 1bqzA20 ALA 72 H 0.08 0.47 -0.33 -0.55 8.40 8.07 1bqzA20 ALA 72 HA -0.04 0.01 0.38 -0.75 4.34 3.93 1bqzA20 ALA 72 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 1bqzA20 PHE 73 H 0.23 0.39 -0.71 -0.55 8.34 7.69 1bqzA20 PHE 73 HA 0.02 0.11 0.82 -0.75 4.62 4.83 1bqzA20 PHE 73 HB2 0.05 -0.05 0.01 -0.04 3.15 3.11 1bqzA20 PHE 73 HB3 0.03 -0.01 0.12 -0.04 3.06 3.16 1bqzA20 PHE 73 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.12 1bqzA20 PHE 73 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1bqzA20 PHE 73 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 1bqzA20 GLU 74 H 0.14 0.14 -0.01 -0.55 8.60 8.32 1bqzA20 GLU 74 HA 0.10 -0.11 0.38 -0.75 4.29 3.90 1bqzA20 GLU 74 HB2 0.06 0.25 0.07 -0.04 2.09 2.43 1bqzA20 GLU 74 HB3 0.04 -0.08 0.09 -0.04 1.99 2.00 1bqzA20 GLU 74 HG2 0.01 -0.09 -0.67 -0.04 2.34 1.55 1bqzA20 GLU 74 HG3 0.01 -0.03 -0.17 -0.04 2.34 2.11 1bqzA20 GLN 75 H 0.02 0.03 0.12 -0.55 8.47 8.10 1bqzA20 GLN 75 HA -0.04 0.10 0.59 -0.75 4.36 4.25 1bqzA20 GLN 75 HB2 -0.05 -0.03 0.11 -0.04 2.15 2.14 1bqzA20 GLN 75 HB3 -0.09 0.04 0.02 -0.04 2.02 1.94 1bqzA20 GLN 75 HG2 -0.41 0.01 0.00 -0.04 2.40 1.96 1bqzA20 GLN 75 HG3 -0.32 -0.04 -0.16 -0.04 2.39 1.83 1bqzA20 GLN 75 HE21 -0.18 0.02 -0.01 -0.04 6.97 6.76 1bqzA20 GLN 75 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.56 1bqzA20 GLY 76 H -0.02 0.18 0.21 -0.55 8.43 8.25 1bqzA20 GLY 76 HA2 0.00 0.15 0.69 -0.51 4.01 4.34 1bqzA20 GLY 76 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 1bqzA20 GLY 77 H 0.00 0.28 0.05 -0.55 8.43 8.22 1bqzA20 GLY 77 HA2 -0.01 0.17 0.45 -0.51 4.01 4.12 1bqzA20 GLY 77 HA3 -0.01 0.06 0.15 -0.51 4.01 3.70