============================================================================= 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 60.089 -6.243 0.253 -99.200 -91.000 TYR 6 0.840 57.022 -3.875 3.589 -99.200 -91.000 TYR 24 0.840 66.550 6.608 -0.741 -99.200 -91.000 TYR 31 0.840 75.546 6.924 2.288 -99.200 -91.000 HIS 32 0.900 73.700 15.029 0.571 -99.200 -91.000 PHE 46 1.000 74.725 4.665 -2.104 -99.200 -91.000 TYR 53 0.840 59.858 4.630 -1.987 -99.200 -91.000 TYR 65 0.840 51.110 -2.232 5.115 -99.200 -91.000 TYR 68 0.840 50.392 -8.037 9.971 -99.200 -91.000 HIS 70 0.900 59.202 -14.163 3.685 -99.200 -91.000 PHE 73 1.000 49.175 -18.151 2.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA12 ALA 1 HA -0.01 -0.08 0.17 -0.75 4.34 3.66 1bqzA12 ALA 1 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 1bqzA12 LYS 2 H -0.02 0.04 0.07 -0.55 8.42 7.96 1bqzA12 LYS 2 HA -0.01 -0.05 0.37 -0.75 4.32 3.88 1bqzA12 LYS 2 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1bqzA12 LYS 2 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1bqzA12 LYS 2 HG2 0.04 -0.02 0.03 -0.04 1.46 1.46 1bqzA12 LYS 2 HG3 0.01 0.07 0.03 -0.04 1.46 1.54 1bqzA12 LYS 2 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1bqzA12 LYS 2 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1bqzA12 LYS 2 HE2 0.04 -0.05 0.06 -0.04 2.99 2.99 1bqzA12 LYS 2 HE3 0.01 0.05 0.04 -0.04 2.99 3.04 1bqzA12 GLN 3 H -0.02 -0.00 0.15 -0.55 8.47 8.05 1bqzA12 GLN 3 HA -0.05 0.23 0.60 -0.75 4.36 4.39 1bqzA12 GLN 3 HB2 -0.04 -0.07 0.01 -0.04 2.15 2.01 1bqzA12 GLN 3 HB3 -0.04 -0.05 0.11 -0.04 2.02 1.99 1bqzA12 GLN 3 HG2 -0.02 0.16 -0.04 -0.04 2.40 2.46 1bqzA12 GLN 3 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 1bqzA12 GLN 3 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1bqzA12 GLN 3 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1bqzA12 ASP 4 H -0.10 0.22 0.02 -0.55 8.40 7.99 1bqzA12 ASP 4 HA -0.52 0.23 0.94 -0.75 4.63 4.52 1bqzA12 ASP 4 HB2 -0.12 -0.18 0.15 -0.04 2.71 2.52 1bqzA12 ASP 4 HB3 -0.13 0.14 0.01 -0.04 2.70 2.68 1bqzA12 TYR 5 H -0.99 0.33 -0.00 -0.55 8.29 7.07 1bqzA12 TYR 5 HA -0.13 0.12 0.38 -0.75 4.56 4.18 1bqzA12 TYR 5 HB2 -0.32 0.04 0.06 -0.04 3.06 2.79 1bqzA12 TYR 5 HB3 -0.18 0.08 0.10 -0.04 2.98 2.94 1bqzA12 TYR 5 HD2 -0.49 0.06 -0.04 -0.04 7.15 6.63 1bqzA12 TYR 5 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 1bqzA12 TYR 6 H -0.16 0.08 -0.34 -0.55 8.29 7.32 1bqzA12 TYR 6 HA 0.10 0.06 0.32 -0.75 4.56 4.28 1bqzA12 TYR 6 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.93 1bqzA12 TYR 6 HB3 -0.00 0.20 -0.16 -0.04 2.98 2.97 1bqzA12 TYR 6 HD2 0.17 -0.02 -0.14 -0.04 7.15 7.11 1bqzA12 TYR 6 HE2 0.18 0.02 -0.13 -0.04 6.85 6.88 1bqzA12 GLU 7 H -0.02 0.14 -0.35 -0.55 8.60 7.83 1bqzA12 GLU 7 HA 0.03 0.07 0.53 -0.75 4.29 4.17 1bqzA12 GLU 7 HB2 -0.02 -0.11 0.10 -0.04 2.09 2.01 1bqzA12 GLU 7 HB3 -0.03 0.03 0.06 -0.04 1.99 2.00 1bqzA12 GLU 7 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 1bqzA12 GLU 7 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1bqzA12 ILE 8 H -0.03 0.31 -0.08 -0.55 8.25 7.90 1bqzA12 ILE 8 HA -0.02 0.00 0.30 -0.75 4.18 3.71 1bqzA12 ILE 8 HB -0.04 0.20 0.37 -0.04 1.89 2.37 1bqzA12 ILE 8 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 1bqzA12 ILE 8 HG13 -0.04 -0.13 -0.24 -0.04 1.21 0.76 1bqzA12 ILE 8 HG23 -0.13 0.05 -0.09 -0.04 0.93 0.72 1bqzA12 ILE 8 HD13 -0.05 0.01 0.00 -0.04 0.88 0.79 1bqzA12 LEU 9 H 0.00 0.24 -0.41 -0.55 8.37 7.65 1bqzA12 LEU 9 HA 0.04 0.08 0.51 -0.75 4.35 4.22 1bqzA12 LEU 9 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 1bqzA12 LEU 9 HB3 0.06 0.00 0.07 -0.04 1.64 1.73 1bqzA12 LEU 9 HG -0.02 0.21 0.17 -0.04 1.64 1.97 1bqzA12 LEU 9 HD13 -0.05 -0.04 -0.21 -0.04 0.93 0.59 1bqzA12 LEU 9 HD23 -0.15 -0.00 0.03 -0.04 0.89 0.73 1bqzA12 GLY 10 H 0.03 -0.03 -0.34 -0.55 8.43 7.55 1bqzA12 GLY 10 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 1bqzA12 GLY 10 HA3 0.02 0.14 0.79 -0.51 4.01 4.45 1bqzA12 VAL 11 H 0.08 0.23 0.17 -0.55 8.24 8.16 1bqzA12 VAL 11 HA 0.03 0.11 0.75 -0.75 4.13 4.28 1bqzA12 VAL 11 HB 0.15 0.06 -0.04 -0.04 2.12 2.24 1bqzA12 VAL 11 HG13 0.06 -0.05 -0.03 -0.04 0.97 0.91 1bqzA12 VAL 11 HG23 0.12 -0.02 -0.14 -0.04 0.95 0.87 1bqzA12 SER 12 H -0.04 0.10 0.15 -0.55 8.46 8.12 1bqzA12 SER 12 HA -0.09 0.18 0.60 -0.75 4.49 4.43 1bqzA12 SER 12 HB2 -0.20 -0.10 0.03 -0.04 3.95 3.63 1bqzA12 SER 12 HB3 -0.12 0.09 0.10 -0.04 3.93 3.95 1bqzA12 LYS 13 H -0.42 0.22 0.10 -0.55 8.42 7.77 1bqzA12 LYS 13 HA -3.93 0.06 0.28 -0.75 4.32 -0.03 1bqzA12 LYS 13 HB2 -0.53 0.08 -0.18 -0.04 1.87 1.20 1bqzA12 LYS 13 HB3 -0.39 -0.06 0.01 -0.04 1.79 1.31 1bqzA12 LYS 13 HG2 -0.45 -0.09 -0.04 -0.04 1.46 0.85 1bqzA12 LYS 13 HG3 -0.27 -0.07 -0.26 -0.04 1.46 0.81 1bqzA12 LYS 13 HD2 -0.09 0.15 -0.42 -0.04 1.69 1.28 1bqzA12 LYS 13 HD3 -0.12 -0.09 0.00 -0.04 1.68 1.43 1bqzA12 LYS 13 HE2 -0.11 -0.08 0.06 -0.04 2.99 2.82 1bqzA12 LYS 13 HE3 -0.11 0.01 0.00 -0.04 2.99 2.86 1bqzA12 THR 14 H -0.57 -0.17 -0.89 -0.55 8.28 6.11 1bqzA12 THR 14 HA -1.40 0.24 0.61 -0.75 4.39 3.09 1bqzA12 THR 14 HB -0.39 0.07 0.12 -0.04 4.32 4.07 1bqzA12 THR 14 HG23 -0.25 -0.03 -0.02 -0.04 1.22 0.87 1bqzA12 ALA 15 H -0.42 0.88 -0.24 -0.55 8.40 8.08 1bqzA12 ALA 15 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 1bqzA12 ALA 15 HB3 0.07 -0.09 0.16 -0.04 1.41 1.50 1bqzA12 GLU 16 H 0.18 0.12 0.15 -0.55 8.60 8.51 1bqzA12 GLU 16 HA 0.25 0.23 0.34 -0.75 4.29 4.36 1bqzA12 GLU 16 HB2 0.12 -0.06 -0.46 -0.04 2.09 1.65 1bqzA12 GLU 16 HB3 0.09 -0.24 0.18 -0.04 1.99 1.97 1bqzA12 GLU 16 HG2 0.13 0.14 0.30 -0.04 2.34 2.87 1bqzA12 GLU 16 HG3 0.13 0.07 0.11 -0.04 2.34 2.62 1bqzA12 GLU 17 H 0.07 0.24 0.15 -0.55 8.60 8.51 1bqzA12 GLU 17 HA 0.15 0.18 0.66 -0.75 4.29 4.53 1bqzA12 GLU 17 HB2 0.04 0.01 0.18 -0.04 2.09 2.27 1bqzA12 GLU 17 HB3 0.05 0.18 0.11 -0.04 1.99 2.29 1bqzA12 GLU 17 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 1bqzA12 GLU 17 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.18 1bqzA12 ARG 18 H 0.09 0.03 -0.51 -0.55 8.46 7.52 1bqzA12 ARG 18 HA 0.06 0.26 0.63 -0.75 4.34 4.53 1bqzA12 ARG 18 HB2 0.05 0.06 0.15 -0.04 1.90 2.12 1bqzA12 ARG 18 HB3 0.04 0.12 0.06 -0.04 1.80 1.98 1bqzA12 ARG 18 HG2 0.07 0.03 0.00 -0.04 1.67 1.73 1bqzA12 ARG 18 HG3 0.08 -0.12 0.06 -0.04 1.67 1.64 1bqzA12 ARG 18 HD2 0.05 0.04 0.01 -0.04 3.22 3.28 1bqzA12 ARG 18 HD3 0.04 0.05 0.05 -0.04 3.22 3.32 1bqzA12 GLU 19 H 0.06 0.23 0.09 -0.55 8.60 8.44 1bqzA12 GLU 19 HA 0.05 0.07 0.34 -0.75 4.29 4.00 1bqzA12 GLU 19 HB2 0.05 0.11 -0.09 -0.04 2.09 2.12 1bqzA12 GLU 19 HB3 0.04 0.10 0.10 -0.04 1.99 2.18 1bqzA12 GLU 19 HG2 0.05 0.02 0.12 -0.04 2.34 2.49 1bqzA12 GLU 19 HG3 0.07 -0.15 0.04 -0.04 2.34 2.25 1bqzA12 ILE 20 H 0.11 -0.08 -1.03 -0.55 8.25 6.71 1bqzA12 ILE 20 HA 0.10 0.05 0.37 -0.75 4.18 3.94 1bqzA12 ILE 20 HB 0.16 -0.00 0.06 -0.04 1.89 2.07 1bqzA12 ILE 20 HG12 0.14 -0.01 -0.03 -0.04 1.49 1.55 1bqzA12 ILE 20 HG13 0.10 -0.03 0.04 -0.04 1.21 1.28 1bqzA12 ILE 20 HG23 0.27 -0.03 -0.18 -0.04 0.93 0.95 1bqzA12 ILE 20 HD13 0.28 -0.03 0.01 -0.04 0.88 1.10 1bqzA12 ARG 21 H 0.15 0.63 -0.24 -0.55 8.46 8.45 1bqzA12 ARG 21 HA 0.35 0.08 0.61 -0.75 4.34 4.63 1bqzA12 ARG 21 HB2 0.07 -0.07 0.12 -0.04 1.90 1.98 1bqzA12 ARG 21 HB3 0.12 0.23 0.20 -0.04 1.80 2.31 1bqzA12 ARG 21 HG2 0.05 0.02 0.16 -0.04 1.67 1.86 1bqzA12 ARG 21 HG3 0.08 0.03 0.14 -0.04 1.67 1.87 1bqzA12 ARG 21 HD2 0.05 -0.08 -0.35 -0.04 3.22 2.80 1bqzA12 ARG 21 HD3 0.07 -0.05 -0.29 -0.04 3.22 2.91 1bqzA12 LYS 22 H 0.10 0.51 -0.14 -0.55 8.42 8.33 1bqzA12 LYS 22 HA 0.05 0.08 0.46 -0.75 4.32 4.16 1bqzA12 LYS 22 HB2 0.04 0.00 -0.05 -0.04 1.87 1.82 1bqzA12 LYS 22 HB3 0.06 -0.09 0.03 -0.04 1.79 1.75 1bqzA12 LYS 22 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 1bqzA12 LYS 22 HG3 0.03 0.07 -0.31 -0.04 1.46 1.21 1bqzA12 LYS 22 HD2 0.00 0.03 -0.11 -0.04 1.69 1.57 1bqzA12 LYS 22 HD3 0.02 -0.08 0.10 -0.04 1.68 1.68 1bqzA12 LYS 22 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1bqzA12 LYS 22 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1bqzA12 ALA 23 H 0.09 0.75 0.01 -0.55 8.40 8.70 1bqzA12 ALA 23 HA 0.04 0.00 0.40 -0.75 4.34 4.03 1bqzA12 ALA 23 HB3 0.07 0.03 0.22 -0.04 1.41 1.69 1bqzA12 TYR 24 H 0.22 0.21 -0.55 -0.55 8.29 7.62 1bqzA12 TYR 24 HA 0.01 0.08 0.53 -0.75 4.56 4.43 1bqzA12 TYR 24 HB2 0.05 0.07 0.04 -0.04 3.06 3.18 1bqzA12 TYR 24 HB3 0.12 0.10 0.07 -0.04 2.98 3.22 1bqzA12 TYR 24 HD2 0.10 0.03 0.05 -0.04 7.15 7.28 1bqzA12 TYR 24 HE2 0.13 -0.00 0.08 -0.04 6.85 7.01 1bqzA12 LYS 25 H 0.11 0.30 -0.18 -0.55 8.42 8.10 1bqzA12 LYS 25 HA -0.12 -0.04 0.37 -0.75 4.32 3.78 1bqzA12 LYS 25 HB2 0.04 0.10 0.44 -0.04 1.87 2.41 1bqzA12 LYS 25 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1bqzA12 LYS 25 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 1bqzA12 LYS 25 HG3 -0.02 -0.06 0.10 -0.04 1.46 1.44 1bqzA12 LYS 25 HD2 0.08 0.21 0.09 -0.04 1.69 2.03 1bqzA12 LYS 25 HD3 0.04 -0.11 -0.16 -0.04 1.68 1.41 1bqzA12 LYS 25 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1bqzA12 LYS 25 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1bqzA12 ARG 26 H -0.02 0.57 -0.47 -0.55 8.46 7.98 1bqzA12 ARG 26 HA -0.07 0.04 0.47 -0.75 4.34 4.02 1bqzA12 ARG 26 HB2 -0.03 0.17 0.16 -0.04 1.90 2.16 1bqzA12 ARG 26 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1bqzA12 ARG 26 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 1bqzA12 ARG 26 HG3 -0.00 -0.03 -0.11 -0.04 1.67 1.49 1bqzA12 ARG 26 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.15 1bqzA12 ARG 26 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1bqzA12 LEU 27 H -0.07 0.42 0.07 -0.55 8.37 8.24 1bqzA12 LEU 27 HA -0.22 0.08 0.55 -0.75 4.35 4.01 1bqzA12 LEU 27 HB2 -0.31 -0.03 0.10 -0.04 1.64 1.36 1bqzA12 LEU 27 HB3 -0.10 0.08 0.19 -0.04 1.64 1.77 1bqzA12 LEU 27 HG -0.03 -0.02 0.31 -0.04 1.64 1.87 1bqzA12 LEU 27 HD13 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1bqzA12 LEU 27 HD23 0.16 -0.00 0.04 -0.04 0.89 1.04 1bqzA12 ALA 28 H -0.28 1.02 0.11 -0.55 8.40 8.70 1bqzA12 ALA 28 HA -0.25 0.02 0.42 -0.75 4.34 3.78 1bqzA12 ALA 28 HB3 -1.01 -0.03 0.01 -0.04 1.41 0.34 1bqzA12 MET 29 H -0.21 0.46 -0.28 -0.55 8.47 7.89 1bqzA12 MET 29 HA -0.25 -0.01 0.44 -0.75 4.52 3.95 1bqzA12 MET 29 HB2 -0.21 -0.10 0.12 -0.04 2.15 1.92 1bqzA12 MET 29 HB3 -0.15 0.14 0.25 -0.04 2.03 2.23 1bqzA12 MET 29 HG2 -0.12 0.00 0.22 -0.04 2.63 2.70 1bqzA12 MET 29 HG3 -0.16 0.03 0.03 -0.04 2.56 2.43 1bqzA12 MET 29 HE3 -0.11 -0.02 -0.00 -0.04 2.10 1.93 1bqzA12 LYS 30 H -0.15 0.17 -0.75 -0.55 8.42 7.13 1bqzA12 LYS 30 HA -0.09 0.07 0.58 -0.75 4.32 4.13 1bqzA12 LYS 30 HB2 -0.11 0.32 0.27 -0.04 1.87 2.32 1bqzA12 LYS 30 HB3 0.00 -0.05 0.03 -0.04 1.79 1.74 1bqzA12 LYS 30 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 1bqzA12 LYS 30 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1bqzA12 LYS 30 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1bqzA12 LYS 30 HD3 -0.07 0.08 0.02 -0.04 1.68 1.67 1bqzA12 LYS 30 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1bqzA12 LYS 30 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1bqzA12 TYR 31 H 0.06 0.26 -0.29 -0.55 8.29 7.77 1bqzA12 TYR 31 HA -0.09 0.07 0.90 -0.75 4.56 4.68 1bqzA12 TYR 31 HB2 -0.25 0.29 0.17 -0.04 3.06 3.23 1bqzA12 TYR 31 HB3 -0.54 -0.12 0.16 -0.04 2.98 2.43 1bqzA12 TYR 31 HD2 -0.86 0.07 -0.37 -0.04 7.15 5.95 1bqzA12 TYR 31 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1bqzA12 HIS 32 H 0.33 0.21 -0.32 -0.55 8.41 8.08 1bqzA12 HIS 32 HA -0.02 0.01 0.35 -0.75 4.63 4.22 1bqzA12 HIS 32 HB2 -0.02 -0.05 0.17 -0.04 3.26 3.32 1bqzA12 HIS 32 HB3 -0.05 0.19 0.21 -0.04 3.20 3.51 1bqzA12 HIS 32 HD2 -0.02 -0.07 0.01 -0.04 6.97 6.85 1bqzA12 HIS 32 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.56 1bqzA12 PRO 33 HA -0.14 -0.01 0.35 -0.51 4.44 4.13 1bqzA12 PRO 33 HB2 -0.14 0.05 0.21 -0.04 2.28 2.35 1bqzA12 PRO 33 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 1bqzA12 PRO 33 HG2 -0.20 0.07 0.04 -0.04 2.03 1.90 1bqzA12 PRO 33 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 1bqzA12 PRO 33 HD2 -0.07 0.16 0.12 -0.04 3.68 3.84 1bqzA12 PRO 33 HD3 0.02 0.10 0.16 -0.04 3.65 3.88 1bqzA12 ASP 34 H -0.29 0.94 -0.30 -0.55 8.40 8.20 1bqzA12 ASP 34 HA -0.20 0.18 0.76 -0.75 4.63 4.62 1bqzA12 ASP 34 HB2 0.02 0.01 -0.05 -0.04 2.71 2.65 1bqzA12 ASP 34 HB3 -0.10 -0.01 -0.28 -0.04 2.70 2.26 1bqzA12 ARG 35 H -0.17 0.09 0.22 -0.55 8.46 8.04 1bqzA12 ARG 35 HA -0.10 0.21 0.75 -0.75 4.34 4.45 1bqzA12 ARG 35 HB2 -0.18 -0.02 0.02 -0.04 1.90 1.68 1bqzA12 ARG 35 HB3 -0.16 0.10 -0.17 -0.04 1.80 1.53 1bqzA12 ARG 35 HG2 -0.67 0.07 0.02 -0.04 1.67 1.05 1bqzA12 ARG 35 HG3 -0.36 -0.04 0.20 -0.04 1.67 1.43 1bqzA12 ARG 35 HD2 -0.52 0.05 0.03 -0.04 3.22 2.74 1bqzA12 ARG 35 HD3 -0.25 -0.09 -0.58 -0.04 3.22 2.27 1bqzA12 ASN 36 H -0.17 0.28 0.30 -0.55 8.53 8.39 1bqzA12 ASN 36 HA 0.11 -0.01 0.39 -0.75 4.76 4.50 1bqzA12 ASN 36 HB2 -0.03 0.22 0.23 -0.04 2.88 3.25 1bqzA12 ASN 36 HB3 0.10 -0.08 0.03 -0.04 2.79 2.81 1bqzA12 ASN 36 HD21 0.10 -0.12 0.03 -0.04 7.03 7.01 1bqzA12 ASN 36 HD22 -0.02 -0.12 0.02 -0.04 7.74 7.58 1bqzA12 GLN 37 H -0.05 0.04 -0.77 -0.55 8.47 7.15 1bqzA12 GLN 37 HA 0.00 0.04 0.32 -0.75 4.36 3.97 1bqzA12 GLN 37 HB2 -0.04 0.07 -0.17 -0.04 2.15 1.97 1bqzA12 GLN 37 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1bqzA12 GLN 37 HG2 -0.04 -0.07 -0.11 -0.04 2.40 2.15 1bqzA12 GLN 37 HG3 -0.07 0.04 -0.24 -0.04 2.39 2.07 1bqzA12 GLN 37 HE21 -0.08 0.01 0.02 -0.04 6.97 6.88 1bqzA12 GLN 37 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.61 1bqzA12 GLY 38 H -0.01 0.87 -0.51 -0.55 8.43 8.24 1bqzA12 GLY 38 HA2 0.00 0.16 0.85 -0.51 4.01 4.51 1bqzA12 GLY 38 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.82 1bqzA12 ASP 39 H 0.04 0.52 -0.24 -0.55 8.40 8.17 1bqzA12 ASP 39 HA 0.04 0.21 0.92 -0.75 4.63 5.05 1bqzA12 ASP 39 HB2 0.22 0.20 0.25 -0.04 2.71 3.33 1bqzA12 ASP 39 HB3 0.12 -0.34 0.17 -0.04 2.70 2.62 1bqzA12 LYS 40 H 0.01 0.31 -0.12 -0.55 8.42 8.07 1bqzA12 LYS 40 HA -0.00 0.15 0.58 -0.75 4.32 4.30 1bqzA12 LYS 40 HB2 0.00 0.05 0.05 -0.04 1.87 1.94 1bqzA12 LYS 40 HB3 -0.00 0.02 0.13 -0.04 1.79 1.90 1bqzA12 LYS 40 HG2 -0.01 -0.00 0.13 -0.04 1.46 1.54 1bqzA12 LYS 40 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1bqzA12 LYS 40 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1bqzA12 LYS 40 HD3 -0.01 -0.02 0.15 -0.04 1.68 1.76 1bqzA12 LYS 40 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1bqzA12 LYS 40 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1bqzA12 GLU 41 H -0.05 0.05 -0.68 -0.55 8.60 7.37 1bqzA12 GLU 41 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1bqzA12 GLU 41 HB2 -0.03 0.02 -0.04 -0.04 2.09 2.00 1bqzA12 GLU 41 HB3 -0.02 0.20 0.12 -0.04 1.99 2.26 1bqzA12 GLU 41 HG2 -0.01 -0.04 -0.75 -0.04 2.34 1.49 1bqzA12 GLU 41 HG3 -0.02 -0.23 -0.11 -0.04 2.34 1.94 1bqzA12 ALA 42 H -0.07 0.06 0.02 -0.55 8.40 7.86 1bqzA12 ALA 42 HA -0.25 0.16 0.63 -0.75 4.34 4.13 1bqzA12 ALA 42 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1bqzA12 GLU 43 H -0.18 0.04 -0.02 -0.55 8.60 7.90 1bqzA12 GLU 43 HA -0.02 0.08 0.42 -0.75 4.29 4.01 1bqzA12 GLU 43 HB2 0.02 0.41 0.30 -0.04 2.09 2.78 1bqzA12 GLU 43 HB3 -0.07 -0.14 0.08 -0.04 1.99 1.82 1bqzA12 GLU 43 HG2 0.03 -0.04 -0.17 -0.04 2.34 2.13 1bqzA12 GLU 43 HG3 0.16 -0.04 0.02 -0.04 2.34 2.44 1bqzA12 ALA 44 H -0.20 0.14 -0.40 -0.55 8.40 7.40 1bqzA12 ALA 44 HA -0.06 0.03 0.35 -0.75 4.34 3.92 1bqzA12 ALA 44 HB3 -0.09 0.06 0.03 -0.04 1.41 1.36 1bqzA12 LYS 45 H -0.30 0.21 -0.13 -0.55 8.42 7.65 1bqzA12 LYS 45 HA -0.05 -0.02 0.31 -0.75 4.32 3.81 1bqzA12 LYS 45 HB2 -0.10 -0.02 0.14 -0.04 1.87 1.86 1bqzA12 LYS 45 HB3 -0.36 0.18 0.12 -0.04 1.79 1.69 1bqzA12 LYS 45 HG2 0.27 0.04 -0.23 -0.04 1.46 1.50 1bqzA12 LYS 45 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 1bqzA12 LYS 45 HD2 0.07 -0.00 0.01 -0.04 1.69 1.72 1bqzA12 LYS 45 HD3 0.08 -0.01 0.02 -0.04 1.68 1.72 1bqzA12 LYS 45 HE2 0.35 -0.01 -0.03 -0.04 2.99 3.26 1bqzA12 LYS 45 HE3 0.32 0.01 -0.07 -0.04 2.99 3.22 1bqzA12 PHE 46 H -0.43 0.35 -0.89 -0.55 8.34 6.82 1bqzA12 PHE 46 HA 0.25 0.06 0.52 -0.75 4.62 4.69 1bqzA12 PHE 46 HB2 0.17 0.18 0.27 -0.04 3.15 3.73 1bqzA12 PHE 46 HB3 0.27 -0.04 0.08 -0.04 3.06 3.32 1bqzA12 PHE 46 HD2 0.16 -0.02 -0.10 -0.04 7.28 7.28 1bqzA12 PHE 46 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.35 1bqzA12 PHE 46 HZ 0.05 -0.05 -0.10 -0.04 7.32 7.18 1bqzA12 LYS 47 H 0.18 0.41 0.21 -0.55 8.42 8.66 1bqzA12 LYS 47 HA 0.11 0.08 0.68 -0.75 4.32 4.44 1bqzA12 LYS 47 HB2 0.14 -0.01 0.11 -0.04 1.87 2.06 1bqzA12 LYS 47 HB3 0.15 0.05 0.13 -0.04 1.79 2.08 1bqzA12 LYS 47 HG2 0.03 -0.07 -0.20 -0.04 1.46 1.17 1bqzA12 LYS 47 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 1bqzA12 LYS 47 HD2 0.02 0.12 0.27 -0.04 1.69 2.06 1bqzA12 LYS 47 HD3 -0.01 0.03 -0.35 -0.04 1.68 1.31 1bqzA12 LYS 47 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.83 1bqzA12 LYS 47 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 1bqzA12 GLU 48 H 0.01 0.88 -0.18 -0.55 8.60 8.77 1bqzA12 GLU 48 HA -0.05 -0.02 0.32 -0.75 4.29 3.80 1bqzA12 GLU 48 HB2 -0.03 0.07 0.02 -0.04 2.09 2.11 1bqzA12 GLU 48 HB3 -0.04 -0.03 -0.10 -0.04 1.99 1.78 1bqzA12 GLU 48 HG2 -0.04 -0.01 -0.24 -0.04 2.34 2.01 1bqzA12 GLU 48 HG3 -0.06 -0.07 -0.44 -0.04 2.34 1.73 1bqzA12 ILE 49 H -0.10 0.33 -0.56 -0.55 8.25 7.37 1bqzA12 ILE 49 HA -0.16 -0.02 0.32 -0.75 4.18 3.56 1bqzA12 ILE 49 HB -0.65 0.13 0.12 -0.04 1.89 1.45 1bqzA12 ILE 49 HG12 0.01 0.02 0.06 -0.04 1.49 1.54 1bqzA12 ILE 49 HG13 -0.00 -0.01 0.12 -0.04 1.21 1.27 1bqzA12 ILE 49 HG23 -0.25 0.00 -0.18 -0.04 0.93 0.46 1bqzA12 ILE 49 HD13 0.31 -0.05 0.24 -0.04 0.88 1.34 1bqzA12 LYS 50 H -0.54 0.21 -0.28 -0.55 8.42 7.26 1bqzA12 LYS 50 HA -0.47 0.02 0.32 -0.75 4.32 3.44 1bqzA12 LYS 50 HB2 -0.07 0.34 0.21 -0.04 1.87 2.30 1bqzA12 LYS 50 HB3 0.17 -0.04 0.01 -0.04 1.79 1.89 1bqzA12 LYS 50 HG2 -0.29 -0.02 0.08 -0.04 1.46 1.18 1bqzA12 LYS 50 HG3 -0.28 0.06 0.16 -0.04 1.46 1.36 1bqzA12 LYS 50 HD2 0.34 0.00 0.03 -0.04 1.69 2.01 1bqzA12 LYS 50 HD3 0.19 -0.01 0.02 -0.04 1.68 1.84 1bqzA12 LYS 50 HE2 0.45 -0.02 0.02 -0.04 2.99 3.40 1bqzA12 LYS 50 HE3 0.53 0.01 -0.00 -0.04 2.99 3.48 1bqzA12 GLU 51 H -0.12 0.42 -0.29 -0.55 8.60 8.06 1bqzA12 GLU 51 HA -0.03 -0.02 0.30 -0.75 4.29 3.78 1bqzA12 GLU 51 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.09 1bqzA12 GLU 51 HB3 -0.10 0.45 0.09 -0.04 1.99 2.39 1bqzA12 GLU 51 HG2 -0.07 -0.04 -0.22 -0.04 2.34 1.97 1bqzA12 GLU 51 HG3 -0.07 -0.10 -0.03 -0.04 2.34 2.10 1bqzA12 ALA 52 H -0.28 0.58 -0.60 -0.55 8.40 7.55 1bqzA12 ALA 52 HA -0.23 -0.13 0.34 -0.75 4.34 3.57 1bqzA12 ALA 52 HB3 -0.37 0.03 0.11 -0.04 1.41 1.14 1bqzA12 TYR 53 H -0.62 1.12 -0.38 -0.55 8.29 7.86 1bqzA12 TYR 53 HA -0.05 -0.06 0.23 -0.75 4.56 3.92 1bqzA12 TYR 53 HB2 -0.05 0.04 -0.04 -0.04 3.06 2.96 1bqzA12 TYR 53 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.86 1bqzA12 TYR 53 HD2 -0.03 -0.09 -0.12 -0.04 7.15 6.88 1bqzA12 TYR 53 HE2 -0.00 -0.06 -0.10 -0.04 6.85 6.64 1bqzA12 GLU 54 H -0.09 1.16 -0.30 -0.55 8.60 8.83 1bqzA12 GLU 54 HA -0.04 0.04 0.30 -0.75 4.29 3.84 1bqzA12 GLU 54 HB2 -0.18 -0.03 -0.04 -0.04 2.09 1.80 1bqzA12 GLU 54 HB3 -0.09 -0.09 0.08 -0.04 1.99 1.85 1bqzA12 GLU 54 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.31 1bqzA12 GLU 54 HG3 -0.08 0.03 0.07 -0.04 2.34 2.31 1bqzA12 VAL 55 H -0.25 0.84 -0.23 -0.55 8.24 8.05 1bqzA12 VAL 55 HA -0.23 -0.03 0.11 -0.75 4.13 3.23 1bqzA12 VAL 55 HB -0.81 -0.01 0.08 -0.04 2.12 1.34 1bqzA12 VAL 55 HG13 -1.14 -0.03 -0.29 -0.04 0.97 -0.52 1bqzA12 VAL 55 HG23 -1.29 -0.07 -0.00 -0.04 0.95 -0.46 1bqzA12 LEU 56 H -0.13 0.61 0.05 -0.55 8.37 8.36 1bqzA12 LEU 56 HA 0.22 0.15 0.50 -0.75 4.35 4.46 1bqzA12 LEU 56 HB2 0.22 -0.02 -0.11 -0.04 1.64 1.69 1bqzA12 LEU 56 HB3 0.22 0.02 -0.03 -0.04 1.64 1.80 1bqzA12 LEU 56 HG -0.08 0.11 -0.62 -0.04 1.64 1.01 1bqzA12 LEU 56 HD13 -0.17 -0.00 -0.19 -0.04 0.93 0.52 1bqzA12 LEU 56 HD23 -0.18 -0.02 -0.18 -0.04 0.89 0.48 1bqzA12 THR 57 H 0.02 0.27 -0.54 -0.55 8.28 7.48 1bqzA12 THR 57 HA 0.01 0.08 0.55 -0.75 4.39 4.27 1bqzA12 THR 57 HB 0.00 -0.06 0.12 -0.04 4.32 4.35 1bqzA12 THR 57 HG23 0.16 -0.03 -0.36 -0.04 1.22 0.95 1bqzA12 ASP 58 H -0.02 0.21 -0.34 -0.55 8.40 7.70 1bqzA12 ASP 58 HA -0.03 0.06 0.70 -0.75 4.63 4.61 1bqzA12 ASP 58 HB2 -0.04 -0.04 -0.03 -0.04 2.71 2.56 1bqzA12 ASP 58 HB3 -0.05 -0.15 0.17 -0.04 2.70 2.63 1bqzA12 SER 59 H -0.03 0.21 0.07 -0.55 8.46 8.16 1bqzA12 SER 59 HA -0.03 0.09 0.28 -0.75 4.49 4.07 1bqzA12 SER 59 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 1bqzA12 SER 59 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 1bqzA12 GLN 60 H -0.03 0.03 -0.32 -0.55 8.47 7.60 1bqzA12 GLN 60 HA -0.02 0.09 0.40 -0.75 4.36 4.07 1bqzA12 GLN 60 HB2 -0.03 0.03 0.12 -0.04 2.15 2.24 1bqzA12 GLN 60 HB3 -0.04 -0.05 0.19 -0.04 2.02 2.08 1bqzA12 GLN 60 HG2 -0.03 0.07 -0.14 -0.04 2.40 2.25 1bqzA12 GLN 60 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 1bqzA12 GLN 60 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.93 1bqzA12 GLN 60 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1bqzA12 LYS 61 H -0.07 0.10 0.09 -0.55 8.42 7.98 1bqzA12 LYS 61 HA -0.13 -0.03 0.35 -0.75 4.32 3.76 1bqzA12 LYS 61 HB2 -0.15 -0.00 0.01 -0.04 1.87 1.69 1bqzA12 LYS 61 HB3 -0.30 -0.03 -0.89 -0.04 1.79 0.53 1bqzA12 LYS 61 HG2 -0.27 -0.01 -0.10 -0.04 1.46 1.03 1bqzA12 LYS 61 HG3 -0.56 -0.05 -0.02 -0.04 1.46 0.79 1bqzA12 LYS 61 HD2 -0.09 -0.07 0.01 -0.04 1.69 1.50 1bqzA12 LYS 61 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 1bqzA12 LYS 61 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.84 1bqzA12 LYS 61 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1bqzA12 ARG 62 H -0.05 0.68 -0.42 -0.55 8.46 8.12 1bqzA12 ARG 62 HA 0.15 0.10 0.67 -0.75 4.34 4.50 1bqzA12 ARG 62 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 1bqzA12 ARG 62 HB3 -0.01 -0.25 -0.10 -0.04 1.80 1.40 1bqzA12 ARG 62 HG2 -0.02 0.09 -0.08 -0.04 1.67 1.62 1bqzA12 ARG 62 HG3 -0.02 -0.06 -0.47 -0.04 1.67 1.09 1bqzA12 ARG 62 HD2 -0.07 0.02 -0.34 -0.04 3.22 2.79 1bqzA12 ARG 62 HD3 -0.04 -0.22 -0.71 -0.04 3.22 2.20 1bqzA12 ALA 63 H 0.01 0.81 -0.10 -0.55 8.40 8.57 1bqzA12 ALA 63 HA 0.03 -0.04 0.43 -0.75 4.34 4.00 1bqzA12 ALA 63 HB3 0.00 0.04 0.23 -0.04 1.41 1.64 1bqzA12 ALA 64 H 0.09 0.33 -0.38 -0.55 8.40 7.89 1bqzA12 ALA 64 HA 0.10 0.05 0.24 -0.75 4.34 3.98 1bqzA12 ALA 64 HB3 0.29 -0.00 0.06 -0.04 1.41 1.71 1bqzA12 TYR 65 H 0.25 0.73 -0.54 -0.55 8.29 8.19 1bqzA12 TYR 65 HA -0.26 0.02 0.41 -0.75 4.56 3.97 1bqzA12 TYR 65 HB2 0.12 -0.07 0.24 -0.04 3.06 3.31 1bqzA12 TYR 65 HB3 -0.02 -0.00 0.13 -0.04 2.98 3.05 1bqzA12 TYR 65 HD2 -0.04 -0.08 -0.27 -0.04 7.15 6.72 1bqzA12 TYR 65 HE2 -0.07 -0.12 -0.41 -0.04 6.85 6.21 1bqzA12 ASP 66 H 0.12 0.64 -0.04 -0.55 8.40 8.57 1bqzA12 ASP 66 HA 0.06 0.06 0.58 -0.75 4.63 4.58 1bqzA12 ASP 66 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 1bqzA12 ASP 66 HB3 0.05 -0.04 0.14 -0.04 2.70 2.81 1bqzA12 GLN 67 H 0.03 0.30 -0.38 -0.55 8.47 7.87 1bqzA12 GLN 67 HA 0.13 0.15 0.77 -0.75 4.36 4.65 1bqzA12 GLN 67 HB2 0.04 -0.08 0.03 -0.04 2.15 2.11 1bqzA12 GLN 67 HB3 0.06 0.00 0.11 -0.04 2.02 2.14 1bqzA12 GLN 67 HG2 -0.01 0.07 -0.23 -0.04 2.40 2.19 1bqzA12 GLN 67 HG3 -0.04 -0.01 -0.19 -0.04 2.39 2.11 1bqzA12 GLN 67 HE21 -0.08 0.04 -0.05 -0.04 6.97 6.84 1bqzA12 GLN 67 HE22 -0.88 0.00 -0.09 -0.04 7.69 6.68 1bqzA12 TYR 68 H -0.15 0.26 -0.34 -0.55 8.29 7.50 1bqzA12 TYR 68 HA -0.16 -0.05 0.27 -0.75 4.56 3.86 1bqzA12 TYR 68 HB2 -0.03 0.22 -0.51 -0.04 3.06 2.70 1bqzA12 TYR 68 HB3 -0.07 -0.11 0.23 -0.04 2.98 2.98 1bqzA12 TYR 68 HD2 -0.07 -0.02 -0.14 -0.04 7.15 6.88 1bqzA12 TYR 68 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.74 1bqzA12 GLY 69 H 0.00 0.57 -0.12 -0.55 8.43 8.34 1bqzA12 GLY 69 HA2 0.05 -0.04 0.31 -0.51 4.01 3.83 1bqzA12 GLY 69 HA3 -0.10 0.13 0.80 -0.51 4.01 4.33 1bqzA12 HIS 70 H -0.37 0.14 0.13 -0.55 8.41 7.76 1bqzA12 HIS 70 HA 0.10 0.16 0.50 -0.75 4.63 4.64 1bqzA12 HIS 70 HB2 0.09 0.16 0.11 -0.04 3.26 3.59 1bqzA12 HIS 70 HB3 0.10 -0.04 0.08 -0.04 3.20 3.29 1bqzA12 HIS 70 HD2 0.06 -0.03 0.05 -0.04 6.97 7.00 1bqzA12 HIS 70 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 1bqzA12 ALA 71 H -0.16 0.08 -0.65 -0.55 8.40 7.12 1bqzA12 ALA 71 HA 0.11 0.10 0.55 -0.75 4.34 4.34 1bqzA12 ALA 71 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1bqzA12 ALA 72 H 0.08 0.32 -0.17 -0.55 8.40 8.09 1bqzA12 ALA 72 HA 0.09 0.01 0.35 -0.75 4.34 4.04 1bqzA12 ALA 72 HB3 0.16 0.03 0.11 -0.04 1.41 1.67 1bqzA12 PHE 73 H 0.26 0.06 -0.82 -0.55 8.34 7.29 1bqzA12 PHE 73 HA 0.04 0.13 0.80 -0.75 4.62 4.83 1bqzA12 PHE 73 HB2 0.07 -0.10 -0.08 -0.04 3.15 3.00 1bqzA12 PHE 73 HB3 0.06 0.15 0.02 -0.04 3.06 3.25 1bqzA12 PHE 73 HD2 0.04 0.05 -0.14 -0.04 7.28 7.19 1bqzA12 PHE 73 HE2 0.03 -0.04 -0.00 -0.04 7.38 7.32 1bqzA12 PHE 73 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1bqzA12 GLU 74 H 0.15 0.16 -0.23 -0.55 8.60 8.13 1bqzA12 GLU 74 HA 0.12 -0.07 0.40 -0.75 4.29 3.98 1bqzA12 GLU 74 HB2 -0.01 0.19 -0.22 -0.04 2.09 2.01 1bqzA12 GLU 74 HB3 0.03 -0.19 0.20 -0.04 1.99 1.99 1bqzA12 GLU 74 HG2 0.04 0.15 0.09 -0.04 2.34 2.58 1bqzA12 GLU 74 HG3 -0.01 0.03 -0.22 -0.04 2.34 2.10 1bqzA12 GLN 75 H 0.03 -0.03 0.18 -0.55 8.47 8.10 1bqzA12 GLN 75 HA 0.03 -0.01 0.36 -0.75 4.36 3.99 1bqzA12 GLN 75 HB2 0.01 -0.04 0.17 -0.04 2.15 2.25 1bqzA12 GLN 75 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1bqzA12 GLN 75 HG2 0.01 0.03 0.12 -0.04 2.40 2.51 1bqzA12 GLN 75 HG3 0.01 -0.01 0.09 -0.04 2.39 2.43 1bqzA12 GLN 75 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 1bqzA12 GLN 75 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1bqzA12 GLY 76 H 0.04 0.19 0.20 -0.55 8.43 8.31 1bqzA12 GLY 76 HA2 0.10 0.11 0.54 -0.51 4.01 4.25 1bqzA12 GLY 76 HA3 0.10 0.02 0.28 -0.51 4.01 3.89 1bqzA12 GLY 77 H 0.07 0.14 0.05 -0.55 8.43 8.14 1bqzA12 GLY 77 HA2 0.03 0.11 0.26 -0.51 4.01 3.89 1bqzA12 GLY 77 HA3 0.04 0.04 0.21 -0.51 4.01 3.79