============================================================================= 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 60.819 -6.383 0.522 -99.200 -91.000 TYR 6 0.840 56.632 -2.643 3.693 -99.200 -91.000 TYR 24 0.840 66.339 7.223 -1.854 -99.200 -91.000 TYR 31 0.840 75.490 6.507 2.417 -99.200 -91.000 HIS 32 0.900 75.536 14.934 2.091 -99.200 -91.000 PHE 46 1.000 71.874 7.285 -2.365 -99.200 -91.000 TYR 53 0.840 60.562 4.714 -1.963 -99.200 -91.000 TYR 65 0.840 57.051 -8.177 0.140 -99.200 -91.000 TYR 68 0.840 57.975 -10.833 5.553 -99.200 -91.000 HIS 70 0.900 50.013 -18.649 0.880 -99.200 -91.000 PHE 73 1.000 45.614 -14.833 9.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA8 ALA 1 HA -0.01 -0.11 0.19 -0.75 4.34 3.66 1bqzA8 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1bqzA8 LYS 2 H -0.02 0.09 -0.06 -0.55 8.42 7.89 1bqzA8 LYS 2 HA -0.03 0.14 0.58 -0.75 4.32 4.26 1bqzA8 LYS 2 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.75 1bqzA8 LYS 2 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1bqzA8 LYS 2 HG2 -0.02 0.29 0.13 -0.04 1.46 1.81 1bqzA8 LYS 2 HG3 -0.02 0.01 -0.27 -0.04 1.46 1.14 1bqzA8 LYS 2 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.58 1bqzA8 LYS 2 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1bqzA8 LYS 2 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1bqzA8 LYS 2 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1bqzA8 GLN 3 H -0.04 0.24 -0.05 -0.55 8.47 8.07 1bqzA8 GLN 3 HA -0.07 0.16 0.78 -0.75 4.36 4.49 1bqzA8 GLN 3 HB2 -0.03 0.02 0.11 -0.04 2.15 2.20 1bqzA8 GLN 3 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.92 1bqzA8 GLN 3 HG2 -0.03 0.22 -0.33 -0.04 2.40 2.22 1bqzA8 GLN 3 HG3 -0.02 -0.20 -0.28 -0.04 2.39 1.86 1bqzA8 GLN 3 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1bqzA8 GLN 3 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1bqzA8 ASP 4 H -0.17 0.09 -0.16 -0.55 8.40 7.62 1bqzA8 ASP 4 HA -0.62 0.12 0.47 -0.75 4.63 3.85 1bqzA8 ASP 4 HB2 -0.44 0.14 0.11 -0.04 2.71 2.48 1bqzA8 ASP 4 HB3 -0.20 -0.01 -0.61 -0.04 2.70 1.84 1bqzA8 TYR 5 H -0.18 0.28 0.07 -0.55 8.29 7.92 1bqzA8 TYR 5 HA -0.13 0.13 0.43 -0.75 4.56 4.23 1bqzA8 TYR 5 HB2 -0.33 0.06 0.12 -0.04 3.06 2.87 1bqzA8 TYR 5 HB3 -0.20 0.08 0.14 -0.04 2.98 2.96 1bqzA8 TYR 5 HD2 -0.23 0.02 0.00 -0.04 7.15 6.91 1bqzA8 TYR 5 HE2 -1.13 0.08 -0.02 -0.04 6.85 5.74 1bqzA8 TYR 6 H 0.08 0.14 0.15 -0.55 8.29 8.11 1bqzA8 TYR 6 HA 0.04 -0.06 0.21 -0.75 4.56 3.99 1bqzA8 TYR 6 HB2 -0.06 0.05 0.06 -0.04 3.06 3.07 1bqzA8 TYR 6 HB3 0.01 -0.01 -0.79 -0.04 2.98 2.15 1bqzA8 TYR 6 HD2 0.08 -0.02 -0.05 -0.04 7.15 7.12 1bqzA8 TYR 6 HE2 0.13 -0.09 -0.22 -0.04 6.85 6.63 1bqzA8 GLU 7 H -0.11 1.03 -0.61 -0.55 8.60 8.36 1bqzA8 GLU 7 HA 0.00 0.30 0.53 -0.75 4.29 4.36 1bqzA8 GLU 7 HB2 -0.12 0.04 -0.06 -0.04 2.09 1.91 1bqzA8 GLU 7 HB3 -0.08 -0.06 -0.17 -0.04 1.99 1.65 1bqzA8 GLU 7 HG2 -0.02 0.06 -0.12 -0.04 2.34 2.22 1bqzA8 GLU 7 HG3 -0.04 -0.06 -0.26 -0.04 2.34 1.94 1bqzA8 ILE 8 H -0.09 -0.13 -0.68 -0.55 8.25 6.80 1bqzA8 ILE 8 HA -0.05 0.04 0.32 -0.75 4.18 3.74 1bqzA8 ILE 8 HB -0.04 0.10 0.27 -0.04 1.89 2.18 1bqzA8 ILE 8 HG12 -0.04 0.10 0.01 -0.04 1.49 1.51 1bqzA8 ILE 8 HG13 -0.08 -0.30 0.04 -0.04 1.21 0.83 1bqzA8 ILE 8 HG23 -0.08 0.03 -0.14 -0.04 0.93 0.70 1bqzA8 ILE 8 HD13 0.02 0.01 0.04 -0.04 0.88 0.92 1bqzA8 LEU 9 H -0.01 0.49 -0.34 -0.55 8.37 7.97 1bqzA8 LEU 9 HA 0.01 0.07 0.51 -0.75 4.35 4.18 1bqzA8 LEU 9 HB2 0.03 0.01 0.01 -0.04 1.64 1.65 1bqzA8 LEU 9 HB3 0.06 0.04 0.28 -0.04 1.64 1.98 1bqzA8 LEU 9 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 1bqzA8 LEU 9 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 1bqzA8 LEU 9 HD23 0.19 -0.05 -0.18 -0.04 0.89 0.80 1bqzA8 GLY 10 H -0.01 0.66 -0.88 -0.55 8.43 7.66 1bqzA8 GLY 10 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1bqzA8 GLY 10 HA3 0.00 -0.02 0.41 -0.51 4.01 3.90 1bqzA8 VAL 11 H 0.04 0.11 -0.37 -0.55 8.24 7.48 1bqzA8 VAL 11 HA 0.05 0.15 0.79 -0.75 4.13 4.35 1bqzA8 VAL 11 HB 0.19 -0.03 0.00 -0.04 2.12 2.24 1bqzA8 VAL 11 HG13 0.06 -0.05 -0.03 -0.04 0.97 0.91 1bqzA8 VAL 11 HG23 0.06 0.03 -0.23 -0.04 0.95 0.77 1bqzA8 SER 12 H 0.07 0.05 0.14 -0.55 8.46 8.18 1bqzA8 SER 12 HA 0.01 0.20 0.56 -0.75 4.49 4.51 1bqzA8 SER 12 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 1bqzA8 SER 12 HB3 -0.02 0.07 0.06 -0.04 3.93 3.99 1bqzA8 LYS 13 H -0.05 0.25 0.10 -0.55 8.42 8.17 1bqzA8 LYS 13 HA -0.47 -0.05 0.30 -0.75 4.32 3.35 1bqzA8 LYS 13 HB2 0.07 0.11 -0.02 -0.04 1.87 1.99 1bqzA8 LYS 13 HB3 0.10 -0.01 0.10 -0.04 1.79 1.94 1bqzA8 LYS 13 HG2 -0.12 -0.15 -0.06 -0.04 1.46 1.09 1bqzA8 LYS 13 HG3 -0.02 0.24 -0.05 -0.04 1.46 1.59 1bqzA8 LYS 13 HD2 -0.08 -0.03 0.06 -0.04 1.69 1.61 1bqzA8 LYS 13 HD3 -0.08 -0.06 0.05 -0.04 1.68 1.54 1bqzA8 LYS 13 HE2 -0.12 0.04 0.00 -0.04 2.99 2.87 1bqzA8 LYS 13 HE3 -0.25 0.08 -0.02 -0.04 2.99 2.76 1bqzA8 THR 14 H -0.17 -0.07 -0.78 -0.55 8.28 6.71 1bqzA8 THR 14 HA -0.22 0.22 0.78 -0.75 4.39 4.41 1bqzA8 THR 14 HB -0.04 0.05 0.15 -0.04 4.32 4.43 1bqzA8 THR 14 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 1bqzA8 ALA 15 H -0.03 0.97 -0.24 -0.55 8.40 8.56 1bqzA8 ALA 15 HA 0.07 0.00 0.33 -0.75 4.34 3.98 1bqzA8 ALA 15 HB3 0.25 -0.06 0.15 -0.04 1.41 1.71 1bqzA8 GLU 16 H 0.13 0.10 0.06 -0.55 8.60 8.35 1bqzA8 GLU 16 HA 0.10 0.19 0.49 -0.75 4.29 4.31 1bqzA8 GLU 16 HB2 0.04 -0.00 -0.30 -0.04 2.09 1.79 1bqzA8 GLU 16 HB3 0.02 -0.19 0.03 -0.04 1.99 1.81 1bqzA8 GLU 16 HG2 0.06 0.24 0.35 -0.04 2.34 2.95 1bqzA8 GLU 16 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 1bqzA8 GLU 17 H 0.01 0.37 0.08 -0.55 8.60 8.51 1bqzA8 GLU 17 HA -0.15 0.00 0.33 -0.75 4.29 3.72 1bqzA8 GLU 17 HB2 -0.18 0.05 0.06 -0.04 2.09 1.98 1bqzA8 GLU 17 HB3 -0.09 0.09 0.05 -0.04 1.99 1.99 1bqzA8 GLU 17 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 1bqzA8 GLU 17 HG3 -0.03 -0.25 0.02 -0.04 2.34 2.04 1bqzA8 ARG 18 H -0.02 0.05 -0.78 -0.55 8.46 7.15 1bqzA8 ARG 18 HA -0.05 0.11 0.49 -0.75 4.34 4.13 1bqzA8 ARG 18 HB2 -0.01 0.07 0.03 -0.04 1.90 1.94 1bqzA8 ARG 18 HB3 -0.02 0.02 0.04 -0.04 1.80 1.81 1bqzA8 ARG 18 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1bqzA8 ARG 18 HG3 0.00 -0.12 0.05 -0.04 1.67 1.56 1bqzA8 ARG 18 HD2 0.00 0.02 -0.12 -0.04 3.22 3.08 1bqzA8 ARG 18 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.16 1bqzA8 GLU 19 H -0.00 0.75 0.10 -0.55 8.60 8.91 1bqzA8 GLU 19 HA 0.00 0.19 0.77 -0.75 4.29 4.51 1bqzA8 GLU 19 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1bqzA8 GLU 19 HB3 0.02 0.07 0.08 -0.04 1.99 2.11 1bqzA8 GLU 19 HG2 0.02 -0.09 0.07 -0.04 2.34 2.30 1bqzA8 GLU 19 HG3 0.05 -0.08 0.24 -0.04 2.34 2.50 1bqzA8 ILE 20 H -0.02 0.23 -0.24 -0.55 8.25 7.67 1bqzA8 ILE 20 HA 0.04 0.19 0.58 -0.75 4.18 4.24 1bqzA8 ILE 20 HB -0.05 -0.03 -0.10 -0.04 1.89 1.67 1bqzA8 ILE 20 HG12 -0.07 -0.01 -0.17 -0.04 1.49 1.20 1bqzA8 ILE 20 HG13 0.02 0.07 -0.06 -0.04 1.21 1.20 1bqzA8 ILE 20 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 1bqzA8 ILE 20 HD13 0.03 0.00 -0.21 -0.04 0.88 0.66 1bqzA8 ARG 21 H -0.15 0.60 0.09 -0.55 8.46 8.45 1bqzA8 ARG 21 HA 0.10 0.01 0.30 -0.75 4.34 4.00 1bqzA8 ARG 21 HB2 -0.04 0.00 0.01 -0.04 1.90 1.83 1bqzA8 ARG 21 HB3 -0.26 0.00 0.16 -0.04 1.80 1.66 1bqzA8 ARG 21 HG2 -0.09 -0.05 0.15 -0.04 1.67 1.64 1bqzA8 ARG 21 HG3 -0.07 -0.29 -0.02 -0.04 1.67 1.25 1bqzA8 ARG 21 HD2 -0.02 0.25 0.02 -0.04 3.22 3.43 1bqzA8 ARG 21 HD3 -0.01 -0.03 -0.54 -0.04 3.22 2.59 1bqzA8 LYS 22 H -0.00 0.07 -0.94 -0.55 8.42 6.99 1bqzA8 LYS 22 HA 0.00 0.03 0.30 -0.75 4.32 3.89 1bqzA8 LYS 22 HB2 -0.00 0.17 0.15 -0.04 1.87 2.15 1bqzA8 LYS 22 HB3 0.01 0.11 -0.11 -0.04 1.79 1.76 1bqzA8 LYS 22 HG2 0.00 -0.00 0.03 -0.04 1.46 1.44 1bqzA8 LYS 22 HG3 0.01 0.08 -0.22 -0.04 1.46 1.28 1bqzA8 LYS 22 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1bqzA8 LYS 22 HD3 -0.01 -0.14 0.10 -0.04 1.68 1.59 1bqzA8 LYS 22 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1bqzA8 LYS 22 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1bqzA8 ALA 23 H 0.04 0.42 -0.16 -0.55 8.40 8.15 1bqzA8 ALA 23 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1bqzA8 ALA 23 HB3 0.04 0.05 0.25 -0.04 1.41 1.71 1bqzA8 TYR 24 H 0.18 0.45 -0.20 -0.55 8.29 8.17 1bqzA8 TYR 24 HA -0.17 0.02 0.43 -0.75 4.56 4.09 1bqzA8 TYR 24 HB2 0.02 -0.05 0.01 -0.04 3.06 2.99 1bqzA8 TYR 24 HB3 0.10 0.13 0.04 -0.04 2.98 3.22 1bqzA8 TYR 24 HD2 -0.13 -0.00 0.04 -0.04 7.15 7.01 1bqzA8 TYR 24 HE2 -0.50 -0.04 0.06 -0.04 6.85 6.33 1bqzA8 LYS 25 H 0.02 0.19 -0.88 -0.55 8.42 7.19 1bqzA8 LYS 25 HA -0.14 0.03 0.65 -0.75 4.32 4.10 1bqzA8 LYS 25 HB2 -0.00 0.07 0.37 -0.04 1.87 2.28 1bqzA8 LYS 25 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 1bqzA8 LYS 25 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 1bqzA8 LYS 25 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1bqzA8 LYS 25 HD2 0.02 -0.01 -0.17 -0.04 1.69 1.49 1bqzA8 LYS 25 HD3 0.02 -0.16 -0.46 -0.04 1.68 1.03 1bqzA8 LYS 25 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1bqzA8 LYS 25 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1bqzA8 ARG 26 H -0.03 0.96 0.28 -0.55 8.46 9.12 1bqzA8 ARG 26 HA -0.04 0.07 0.59 -0.75 4.34 4.21 1bqzA8 ARG 26 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 1bqzA8 ARG 26 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.72 1bqzA8 ARG 26 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1bqzA8 ARG 26 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1bqzA8 ARG 26 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1bqzA8 ARG 26 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1bqzA8 LEU 27 H -0.06 0.75 0.16 -0.55 8.37 8.68 1bqzA8 LEU 27 HA -0.06 0.09 0.51 -0.75 4.35 4.14 1bqzA8 LEU 27 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.43 1bqzA8 LEU 27 HB3 -0.08 0.05 0.16 -0.04 1.64 1.74 1bqzA8 LEU 27 HG -0.14 -0.17 0.16 -0.04 1.64 1.45 1bqzA8 LEU 27 HD13 -0.32 -0.03 -0.30 -0.04 0.93 0.24 1bqzA8 LEU 27 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.58 1bqzA8 ALA 28 H -0.18 0.22 -0.41 -0.55 8.40 7.48 1bqzA8 ALA 28 HA 0.03 0.07 0.53 -0.75 4.34 4.21 1bqzA8 ALA 28 HB3 -0.64 0.01 0.15 -0.04 1.41 0.90 1bqzA8 MET 29 H -0.09 0.36 -0.33 -0.55 8.47 7.87 1bqzA8 MET 29 HA -0.00 -0.01 0.38 -0.75 4.52 4.14 1bqzA8 MET 29 HB2 -0.07 -0.09 0.12 -0.04 2.15 2.08 1bqzA8 MET 29 HB3 -0.06 0.21 0.26 -0.04 2.03 2.40 1bqzA8 MET 29 HG2 -0.05 -0.08 0.24 -0.04 2.63 2.70 1bqzA8 MET 29 HG3 -0.05 0.03 -0.20 -0.04 2.56 2.30 1bqzA8 MET 29 HE3 -0.06 -0.02 -0.04 -0.04 2.10 1.94 1bqzA8 LYS 30 H 0.03 0.12 -0.96 -0.55 8.42 7.05 1bqzA8 LYS 30 HA -0.08 0.08 0.55 -0.75 4.32 4.11 1bqzA8 LYS 30 HB2 0.05 0.28 0.15 -0.04 1.87 2.32 1bqzA8 LYS 30 HB3 0.21 -0.02 -0.02 -0.04 1.79 1.93 1bqzA8 LYS 30 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 1bqzA8 LYS 30 HG3 0.00 -0.03 0.06 -0.04 1.46 1.46 1bqzA8 LYS 30 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1bqzA8 LYS 30 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1bqzA8 LYS 30 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1bqzA8 LYS 30 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1bqzA8 TYR 31 H 0.34 0.16 -0.39 -0.55 8.29 7.85 1bqzA8 TYR 31 HA 0.21 0.06 0.79 -0.75 4.56 4.86 1bqzA8 TYR 31 HB2 0.33 0.21 0.30 -0.04 3.06 3.86 1bqzA8 TYR 31 HB3 0.58 -0.13 0.17 -0.04 2.98 3.56 1bqzA8 TYR 31 HD2 0.23 -0.03 -0.21 -0.04 7.15 7.10 1bqzA8 TYR 31 HE2 0.09 -0.04 -0.03 -0.04 6.85 6.84 1bqzA8 HIS 32 H 0.45 0.21 -0.52 -0.55 8.41 8.01 1bqzA8 HIS 32 HA 0.12 0.01 0.29 -0.75 4.63 4.29 1bqzA8 HIS 32 HB2 0.04 -0.05 0.15 -0.04 3.26 3.37 1bqzA8 HIS 32 HB3 0.07 0.16 0.13 -0.04 3.20 3.52 1bqzA8 HIS 32 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.87 1bqzA8 HIS 32 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.58 1bqzA8 PRO 33 HA -0.18 -0.03 0.34 -0.51 4.44 4.06 1bqzA8 PRO 33 HB2 -0.15 0.05 0.21 -0.04 2.28 2.35 1bqzA8 PRO 33 HB3 -0.09 0.01 0.10 -0.04 2.02 2.00 1bqzA8 PRO 33 HG2 -0.15 0.07 0.04 -0.04 2.03 1.95 1bqzA8 PRO 33 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 1bqzA8 PRO 33 HD2 0.10 0.16 0.13 -0.04 3.68 4.02 1bqzA8 PRO 33 HD3 0.04 0.10 0.15 -0.04 3.65 3.91 1bqzA8 ASP 34 H -0.34 1.03 -0.03 -0.55 8.40 8.51 1bqzA8 ASP 34 HA -0.22 0.19 0.78 -0.75 4.63 4.63 1bqzA8 ASP 34 HB2 0.07 0.02 -0.04 -0.04 2.71 2.72 1bqzA8 ASP 34 HB3 -0.15 0.03 -0.23 -0.04 2.70 2.30 1bqzA8 ARG 35 H -0.20 0.15 0.26 -0.55 8.46 8.12 1bqzA8 ARG 35 HA -0.14 0.23 0.83 -0.75 4.34 4.51 1bqzA8 ARG 35 HB2 -0.20 -0.03 0.01 -0.04 1.90 1.64 1bqzA8 ARG 35 HB3 -0.23 0.08 -0.10 -0.04 1.80 1.51 1bqzA8 ARG 35 HG2 -0.78 0.05 0.04 -0.04 1.67 0.93 1bqzA8 ARG 35 HG3 -0.33 0.04 0.24 -0.04 1.67 1.59 1bqzA8 ARG 35 HD2 -0.27 0.10 0.04 -0.04 3.22 3.04 1bqzA8 ARG 35 HD3 -0.22 -0.12 -0.66 -0.04 3.22 2.18 1bqzA8 ASN 36 H -0.19 0.32 0.31 -0.55 8.53 8.43 1bqzA8 ASN 36 HA -0.25 -0.03 0.39 -0.75 4.76 4.11 1bqzA8 ASN 36 HB2 -0.14 0.05 0.07 -0.04 2.88 2.83 1bqzA8 ASN 36 HB3 -0.15 -0.03 -0.03 -0.04 2.79 2.54 1bqzA8 ASN 36 HD21 0.06 -0.20 -0.04 -0.04 7.03 6.80 1bqzA8 ASN 36 HD22 0.23 -0.10 -0.12 -0.04 7.74 7.71 1bqzA8 GLN 37 H -0.13 0.03 -0.86 -0.55 8.47 6.96 1bqzA8 GLN 37 HA -0.07 0.03 0.30 -0.75 4.36 3.87 1bqzA8 GLN 37 HB2 -0.08 0.06 -0.12 -0.04 2.15 1.97 1bqzA8 GLN 37 HB3 -0.06 0.01 0.01 -0.04 2.02 1.93 1bqzA8 GLN 37 HG2 -0.10 -0.10 -0.12 -0.04 2.40 2.04 1bqzA8 GLN 37 HG3 -0.11 0.06 -0.37 -0.04 2.39 1.92 1bqzA8 GLN 37 HE21 -0.11 0.20 -0.06 -0.04 6.97 6.96 1bqzA8 GLN 37 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.55 1bqzA8 GLY 38 H -0.10 1.06 -0.31 -0.55 8.43 8.53 1bqzA8 GLY 38 HA2 -0.05 0.19 0.86 -0.51 4.01 4.49 1bqzA8 GLY 38 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.77 1bqzA8 ASP 39 H -0.10 0.73 -0.23 -0.55 8.40 8.25 1bqzA8 ASP 39 HA -0.09 0.00 0.46 -0.75 4.63 4.25 1bqzA8 ASP 39 HB2 -0.17 0.41 0.30 -0.04 2.71 3.20 1bqzA8 ASP 39 HB3 -0.15 -0.08 0.29 -0.04 2.70 2.71 1bqzA8 LYS 40 H -0.04 0.74 -0.46 -0.55 8.42 8.10 1bqzA8 LYS 40 HA -0.02 0.13 0.54 -0.75 4.32 4.21 1bqzA8 LYS 40 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 1bqzA8 LYS 40 HB3 -0.02 0.01 0.20 -0.04 1.79 1.94 1bqzA8 LYS 40 HG2 -0.02 0.00 0.01 -0.04 1.46 1.42 1bqzA8 LYS 40 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.43 1bqzA8 LYS 40 HD2 -0.01 0.00 0.08 -0.04 1.69 1.71 1bqzA8 LYS 40 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.67 1bqzA8 LYS 40 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1bqzA8 LYS 40 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1bqzA8 GLU 41 H -0.02 -0.08 -0.77 -0.55 8.60 7.18 1bqzA8 GLU 41 HA 0.01 0.13 0.46 -0.75 4.29 4.13 1bqzA8 GLU 41 HB2 0.01 0.01 -0.04 -0.04 2.09 2.03 1bqzA8 GLU 41 HB3 0.00 0.18 0.10 -0.04 1.99 2.23 1bqzA8 GLU 41 HG2 -0.01 -0.01 -0.68 -0.04 2.34 1.60 1bqzA8 GLU 41 HG3 -0.01 -0.24 -0.02 -0.04 2.34 2.03 1bqzA8 ALA 42 H 0.00 0.13 0.06 -0.55 8.40 8.04 1bqzA8 ALA 42 HA 0.08 0.14 0.54 -0.75 4.34 4.35 1bqzA8 ALA 42 HB3 0.09 0.05 0.06 -0.04 1.41 1.57 1bqzA8 GLU 43 H -0.01 -0.01 -0.22 -0.55 8.60 7.81 1bqzA8 GLU 43 HA -0.04 0.07 0.37 -0.75 4.29 3.94 1bqzA8 GLU 43 HB2 -0.03 0.47 0.24 -0.04 2.09 2.73 1bqzA8 GLU 43 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.88 1bqzA8 GLU 43 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 1bqzA8 GLU 43 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 1bqzA8 ALA 44 H 0.04 0.20 -0.46 -0.55 8.40 7.64 1bqzA8 ALA 44 HA 0.04 0.04 0.39 -0.75 4.34 4.05 1bqzA8 ALA 44 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1bqzA8 LYS 45 H 0.08 0.21 -0.05 -0.55 8.42 8.11 1bqzA8 LYS 45 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 1bqzA8 LYS 45 HB2 0.07 -0.01 0.14 -0.04 1.87 2.02 1bqzA8 LYS 45 HB3 0.16 0.15 0.13 -0.04 1.79 2.19 1bqzA8 LYS 45 HG2 0.07 0.04 -0.24 -0.04 1.46 1.29 1bqzA8 LYS 45 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1bqzA8 LYS 45 HD2 0.08 -0.02 0.01 -0.04 1.69 1.73 1bqzA8 LYS 45 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.62 1bqzA8 LYS 45 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1bqzA8 LYS 45 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1bqzA8 PHE 46 H 0.30 0.33 -0.84 -0.55 8.34 7.58 1bqzA8 PHE 46 HA 0.16 0.03 0.42 -0.75 4.62 4.47 1bqzA8 PHE 46 HB2 0.09 0.07 0.21 -0.04 3.15 3.48 1bqzA8 PHE 46 HB3 0.12 -0.03 0.10 -0.04 3.06 3.20 1bqzA8 PHE 46 HD2 0.18 -0.02 -0.05 -0.04 7.28 7.35 1bqzA8 PHE 46 HE2 0.21 0.01 -0.02 -0.04 7.38 7.55 1bqzA8 PHE 46 HZ 0.17 0.06 -0.08 -0.04 7.32 7.43 1bqzA8 LYS 47 H 0.12 0.53 0.20 -0.55 8.42 8.72 1bqzA8 LYS 47 HA -0.26 0.06 0.72 -0.75 4.32 4.09 1bqzA8 LYS 47 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 1bqzA8 LYS 47 HB3 0.04 0.08 0.15 -0.04 1.79 2.02 1bqzA8 LYS 47 HG2 -0.08 -0.08 -0.36 -0.04 1.46 0.90 1bqzA8 LYS 47 HG3 -0.02 0.00 -0.03 -0.04 1.46 1.37 1bqzA8 LYS 47 HD2 0.03 0.15 0.32 -0.04 1.69 2.15 1bqzA8 LYS 47 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1bqzA8 LYS 47 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1bqzA8 LYS 47 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 1bqzA8 GLU 48 H -0.04 1.15 0.02 -0.55 8.60 9.18 1bqzA8 GLU 48 HA -0.09 -0.03 0.30 -0.75 4.29 3.73 1bqzA8 GLU 48 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 1bqzA8 GLU 48 HB3 -0.04 -0.06 -0.06 -0.04 1.99 1.79 1bqzA8 GLU 48 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.16 1bqzA8 GLU 48 HG3 0.00 -0.09 -0.43 -0.04 2.34 1.78 1bqzA8 ILE 49 H -0.23 0.36 -0.74 -0.55 8.25 7.10 1bqzA8 ILE 49 HA -0.22 -0.05 0.36 -0.75 4.18 3.52 1bqzA8 ILE 49 HB -0.61 0.26 0.14 -0.04 1.89 1.64 1bqzA8 ILE 49 HG12 -0.10 -0.04 -0.07 -0.04 1.49 1.24 1bqzA8 ILE 49 HG13 -0.12 0.02 0.07 -0.04 1.21 1.14 1bqzA8 ILE 49 HG23 -0.19 -0.04 -0.19 -0.04 0.93 0.47 1bqzA8 ILE 49 HD13 -0.08 -0.03 0.02 -0.04 0.88 0.75 1bqzA8 LYS 50 H -0.74 0.27 -0.08 -0.55 8.42 7.32 1bqzA8 LYS 50 HA -1.81 -0.01 0.35 -0.75 4.32 2.10 1bqzA8 LYS 50 HB2 -0.76 0.08 0.22 -0.04 1.87 1.36 1bqzA8 LYS 50 HB3 -0.41 0.07 0.23 -0.04 1.79 1.65 1bqzA8 LYS 50 HG2 -0.19 -0.00 -0.05 -0.04 1.46 1.18 1bqzA8 LYS 50 HG3 -0.40 -0.07 0.03 -0.04 1.46 0.98 1bqzA8 LYS 50 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1bqzA8 LYS 50 HD3 -0.08 0.03 0.03 -0.04 1.68 1.62 1bqzA8 LYS 50 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1bqzA8 LYS 50 HE3 0.13 -0.01 -0.00 -0.04 2.99 3.07 1bqzA8 GLU 51 H -0.35 0.87 -0.20 -0.55 8.60 8.37 1bqzA8 GLU 51 HA -0.17 -0.01 0.33 -0.75 4.29 3.69 1bqzA8 GLU 51 HB2 -0.14 0.00 0.05 -0.04 2.09 1.97 1bqzA8 GLU 51 HB3 -0.16 0.26 0.10 -0.04 1.99 2.14 1bqzA8 GLU 51 HG2 -0.11 -0.01 -0.10 -0.04 2.34 2.08 1bqzA8 GLU 51 HG3 -0.12 -0.10 -0.13 -0.04 2.34 1.95 1bqzA8 ALA 52 H -0.27 0.45 -0.35 -0.55 8.40 7.69 1bqzA8 ALA 52 HA -0.13 -0.08 0.33 -0.75 4.34 3.71 1bqzA8 ALA 52 HB3 -0.10 0.03 0.08 -0.04 1.41 1.39 1bqzA8 TYR 53 H -0.25 0.73 -0.64 -0.55 8.29 7.57 1bqzA8 TYR 53 HA -0.11 -0.15 0.41 -0.75 4.56 3.97 1bqzA8 TYR 53 HB2 -0.08 0.16 0.17 -0.04 3.06 3.26 1bqzA8 TYR 53 HB3 -0.06 -0.06 0.07 -0.04 2.98 2.89 1bqzA8 TYR 53 HD2 -0.09 -0.12 -0.09 -0.04 7.15 6.80 1bqzA8 TYR 53 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.62 1bqzA8 GLU 54 H -0.00 0.71 0.03 -0.55 8.60 8.79 1bqzA8 GLU 54 HA 0.01 0.02 0.29 -0.75 4.29 3.86 1bqzA8 GLU 54 HB2 -0.06 0.01 -0.02 -0.04 2.09 1.99 1bqzA8 GLU 54 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 1bqzA8 GLU 54 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.31 1bqzA8 GLU 54 HG3 -0.07 0.09 0.21 -0.04 2.34 2.53 1bqzA8 VAL 55 H -0.05 0.33 -0.89 -0.55 8.24 7.08 1bqzA8 VAL 55 HA 0.02 0.10 0.80 -0.75 4.13 4.30 1bqzA8 VAL 55 HB -0.22 0.02 0.09 -0.04 2.12 1.97 1bqzA8 VAL 55 HG13 -0.24 -0.02 -0.10 -0.04 0.97 0.57 1bqzA8 VAL 55 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.74 1bqzA8 LEU 56 H -0.15 0.62 0.23 -0.55 8.37 8.52 1bqzA8 LEU 56 HA 0.19 0.10 0.57 -0.75 4.35 4.46 1bqzA8 LEU 56 HB2 -0.08 -0.09 -0.05 -0.04 1.64 1.38 1bqzA8 LEU 56 HB3 -1.18 0.02 0.01 -0.04 1.64 0.45 1bqzA8 LEU 56 HG -0.07 0.00 0.18 -0.04 1.64 1.71 1bqzA8 LEU 56 HD13 -0.12 -0.03 -0.17 -0.04 0.93 0.57 1bqzA8 LEU 56 HD23 -0.26 0.02 -0.20 -0.04 0.89 0.41 1bqzA8 THR 57 H -0.00 0.54 0.08 -0.55 8.28 8.35 1bqzA8 THR 57 HA -0.02 0.03 0.63 -0.75 4.39 4.29 1bqzA8 THR 57 HB -0.06 -0.03 0.18 -0.04 4.32 4.37 1bqzA8 THR 57 HG23 -0.18 -0.06 0.10 -0.04 1.22 1.03 1bqzA8 ASP 58 H 0.04 0.21 -1.11 -0.55 8.40 7.00 1bqzA8 ASP 58 HA 0.02 0.07 0.67 -0.75 4.63 4.63 1bqzA8 ASP 58 HB2 0.02 0.13 -0.31 -0.04 2.71 2.51 1bqzA8 ASP 58 HB3 0.02 -0.16 0.07 -0.04 2.70 2.59 1bqzA8 SER 59 H 0.03 0.21 0.07 -0.55 8.46 8.22 1bqzA8 SER 59 HA 0.05 0.07 0.30 -0.75 4.49 4.15 1bqzA8 SER 59 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 1bqzA8 SER 59 HB3 0.02 0.07 -0.01 -0.04 3.93 3.98 1bqzA8 GLN 60 H 0.02 0.04 -0.35 -0.55 8.47 7.64 1bqzA8 GLN 60 HA 0.01 0.05 0.33 -0.75 4.36 3.99 1bqzA8 GLN 60 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1bqzA8 GLN 60 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1bqzA8 GLN 60 HG2 -0.01 0.02 0.06 -0.04 2.40 2.42 1bqzA8 GLN 60 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.38 1bqzA8 GLN 60 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 1bqzA8 GLN 60 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.58 1bqzA8 LYS 61 H 0.04 0.25 -0.01 -0.55 8.42 8.14 1bqzA8 LYS 61 HA 0.00 0.00 0.62 -0.75 4.32 4.19 1bqzA8 LYS 61 HB2 0.07 0.21 0.47 -0.04 1.87 2.58 1bqzA8 LYS 61 HB3 0.24 -0.09 0.12 -0.04 1.79 2.02 1bqzA8 LYS 61 HG2 0.04 0.05 0.06 -0.04 1.46 1.58 1bqzA8 LYS 61 HG3 0.17 -0.07 0.06 -0.04 1.46 1.58 1bqzA8 LYS 61 HD2 -0.09 -0.01 -0.06 -0.04 1.69 1.50 1bqzA8 LYS 61 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 1bqzA8 LYS 61 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1bqzA8 LYS 61 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1bqzA8 ARG 62 H 0.16 0.67 0.24 -0.55 8.46 8.97 1bqzA8 ARG 62 HA 0.44 -0.02 0.35 -0.75 4.34 4.35 1bqzA8 ARG 62 HB2 0.23 -0.00 0.09 -0.04 1.90 2.17 1bqzA8 ARG 62 HB3 0.23 -0.01 0.28 -0.04 1.80 2.25 1bqzA8 ARG 62 HG2 0.10 0.19 -0.10 -0.04 1.67 1.81 1bqzA8 ARG 62 HG3 0.09 0.06 -0.18 -0.04 1.67 1.59 1bqzA8 ARG 62 HD2 0.09 0.29 -0.04 -0.04 3.22 3.52 1bqzA8 ARG 62 HD3 0.06 -0.23 -0.48 -0.04 3.22 2.53 1bqzA8 ALA 63 H 0.09 0.44 -0.69 -0.55 8.40 7.70 1bqzA8 ALA 63 HA 0.06 0.06 0.62 -0.75 4.34 4.32 1bqzA8 ALA 63 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1bqzA8 ALA 64 H 0.05 0.29 -0.13 -0.55 8.40 8.06 1bqzA8 ALA 64 HA -0.02 0.08 0.70 -0.75 4.34 4.34 1bqzA8 ALA 64 HB3 -0.14 0.03 0.24 -0.04 1.41 1.50 1bqzA8 TYR 65 H 0.12 0.94 0.24 -0.55 8.29 9.04 1bqzA8 TYR 65 HA -0.03 -0.01 0.47 -0.75 4.56 4.23 1bqzA8 TYR 65 HB2 0.24 0.13 -0.00 -0.04 3.06 3.38 1bqzA8 TYR 65 HB3 0.18 0.01 -0.01 -0.04 2.98 3.12 1bqzA8 TYR 65 HD2 -0.16 -0.00 0.00 -0.04 7.15 6.95 1bqzA8 TYR 65 HE2 -0.22 0.02 -0.02 -0.04 6.85 6.58 1bqzA8 ASP 66 H 0.12 0.26 -0.55 -0.55 8.40 7.68 1bqzA8 ASP 66 HA -0.02 -0.01 0.18 -0.75 4.63 4.04 1bqzA8 ASP 66 HB2 0.03 -0.07 0.02 -0.04 2.71 2.65 1bqzA8 ASP 66 HB3 0.02 0.31 0.20 -0.04 2.70 3.19 1bqzA8 GLN 67 H 0.10 0.24 -0.59 -0.55 8.47 7.68 1bqzA8 GLN 67 HA 0.09 0.16 0.78 -0.75 4.36 4.64 1bqzA8 GLN 67 HB2 0.09 0.00 0.03 -0.04 2.15 2.23 1bqzA8 GLN 67 HB3 0.13 -0.02 0.11 -0.04 2.02 2.19 1bqzA8 GLN 67 HG2 0.09 -0.02 -0.46 -0.04 2.40 1.97 1bqzA8 GLN 67 HG3 0.09 0.09 -0.06 -0.04 2.39 2.47 1bqzA8 GLN 67 HE21 0.15 0.00 -0.03 -0.04 6.97 7.04 1bqzA8 GLN 67 HE22 0.31 0.00 -0.04 -0.04 7.69 7.92 1bqzA8 TYR 68 H 0.26 0.24 -0.26 -0.55 8.29 7.98 1bqzA8 TYR 68 HA 0.13 -0.07 0.36 -0.75 4.56 4.23 1bqzA8 TYR 68 HB2 0.02 0.09 -0.72 -0.04 3.06 2.42 1bqzA8 TYR 68 HB3 0.02 -0.08 0.23 -0.04 2.98 3.11 1bqzA8 TYR 68 HD2 0.08 0.19 0.03 -0.04 7.15 7.41 1bqzA8 TYR 68 HE2 0.03 -0.05 0.01 -0.04 6.85 6.79 1bqzA8 GLY 69 H 0.01 0.22 -0.32 -0.55 8.43 7.80 1bqzA8 GLY 69 HA2 -0.15 0.02 0.29 -0.51 4.01 3.65 1bqzA8 GLY 69 HA3 -0.19 0.16 0.87 -0.51 4.01 4.34 1bqzA8 HIS 70 H -0.64 0.15 0.10 -0.55 8.41 7.47 1bqzA8 HIS 70 HA 0.09 0.18 0.44 -0.75 4.63 4.58 1bqzA8 HIS 70 HB2 0.05 0.19 0.05 -0.04 3.26 3.50 1bqzA8 HIS 70 HB3 0.03 0.00 0.07 -0.04 3.20 3.26 1bqzA8 HIS 70 HD2 0.00 0.02 0.03 -0.04 6.97 6.97 1bqzA8 HIS 70 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 1bqzA8 ALA 71 H -0.13 0.08 -0.71 -0.55 8.40 7.10 1bqzA8 ALA 71 HA 0.17 0.02 0.40 -0.75 4.34 4.17 1bqzA8 ALA 71 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1bqzA8 ALA 72 H 0.05 0.32 -0.22 -0.55 8.40 8.00 1bqzA8 ALA 72 HA -0.07 -0.00 0.32 -0.75 4.34 3.83 1bqzA8 ALA 72 HB3 -0.02 0.07 0.09 -0.04 1.41 1.51 1bqzA8 PHE 73 H 0.17 0.09 -1.07 -0.55 8.34 6.99 1bqzA8 PHE 73 HA 0.02 0.12 0.77 -0.75 4.62 4.79 1bqzA8 PHE 73 HB2 0.04 -0.10 -0.10 -0.04 3.15 2.95 1bqzA8 PHE 73 HB3 0.03 0.09 0.11 -0.04 3.06 3.25 1bqzA8 PHE 73 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1bqzA8 PHE 73 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.29 1bqzA8 PHE 73 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.23 1bqzA8 GLU 74 H 0.12 0.44 -0.14 -0.55 8.60 8.47 1bqzA8 GLU 74 HA 0.10 -0.12 0.38 -0.75 4.29 3.90 1bqzA8 GLU 74 HB2 0.11 0.56 -0.36 -0.04 2.09 2.36 1bqzA8 GLU 74 HB3 0.06 -0.34 -0.01 -0.04 1.99 1.66 1bqzA8 GLU 74 HG2 0.06 0.05 -0.21 -0.04 2.34 2.21 1bqzA8 GLU 74 HG3 0.06 0.05 -0.17 -0.04 2.34 2.23 1bqzA8 GLN 75 H 0.05 -0.00 0.10 -0.55 8.47 8.06 1bqzA8 GLN 75 HA -0.13 0.05 0.36 -0.75 4.36 3.88 1bqzA8 GLN 75 HB2 -0.02 -0.09 0.21 -0.04 2.15 2.21 1bqzA8 GLN 75 HB3 -0.06 0.02 0.04 -0.04 2.02 1.98 1bqzA8 GLN 75 HG2 -0.17 0.01 0.03 -0.04 2.40 2.22 1bqzA8 GLN 75 HG3 -0.35 0.02 0.02 -0.04 2.39 2.04 1bqzA8 GLN 75 HE21 -0.06 0.01 0.00 -0.04 6.97 6.88 1bqzA8 GLN 75 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1bqzA8 GLY 76 H 0.00 -0.15 -0.01 -0.55 8.43 7.73 1bqzA8 GLY 76 HA2 -0.01 0.29 0.92 -0.51 4.01 4.69 1bqzA8 GLY 76 HA3 -0.01 -0.08 0.27 -0.51 4.01 3.68 1bqzA8 GLY 77 H 0.01 -0.09 0.04 -0.55 8.43 7.85 1bqzA8 GLY 77 HA2 0.03 0.29 0.64 -0.51 4.01 4.46 1bqzA8 GLY 77 HA3 0.02 0.00 0.18 -0.51 4.01 3.70