============================================================================= 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 -0.314 7.405 -0.405 -99.200 -91.000 TYR 6 0.840 7.796 6.877 1.855 -99.200 -91.000 TYR 24 0.840 -1.957 -5.750 -3.014 -99.200 -91.000 TYR 31 0.840 -3.432 -6.558 6.560 -99.200 -91.000 HIS 32 0.900 -3.349 -15.730 5.418 -99.200 -91.000 PHE 46 1.000 -6.969 -5.229 1.438 -99.200 -91.000 TYR 53 0.840 -1.287 -3.044 -4.951 -99.200 -91.000 TYR 65 0.840 7.274 11.804 -2.393 -99.200 -91.000 TYR 68 0.840 7.199 20.522 -7.147 -99.200 -91.000 HIS 70 0.900 -1.202 20.106 -0.590 -99.200 -91.000 PHE 73 1.000 10.747 14.676 -5.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA16 ALA 2 HA 0.04 -0.15 0.22 -0.75 4.34 3.70 1xblA16 ALA 2 HB3 0.01 -0.04 0.04 -0.04 1.41 1.38 1xblA16 LYS 3 H 0.07 0.01 0.08 -0.55 8.42 8.03 1xblA16 LYS 3 HA 0.18 0.10 0.49 -0.75 4.32 4.34 1xblA16 LYS 3 HB2 0.11 -0.06 0.08 -0.04 1.87 1.97 1xblA16 LYS 3 HB3 0.25 -0.03 0.05 -0.04 1.79 2.02 1xblA16 LYS 3 HG2 0.16 0.11 0.03 -0.04 1.46 1.72 1xblA16 LYS 3 HG3 0.19 -0.04 0.05 -0.04 1.46 1.62 1xblA16 LYS 3 HD2 0.35 -0.07 0.07 -0.04 1.69 1.99 1xblA16 LYS 3 HD3 0.43 0.03 0.15 -0.04 1.68 2.24 1xblA16 LYS 3 HE2 0.32 0.00 0.14 -0.04 2.99 3.42 1xblA16 LYS 3 HE3 0.21 -0.08 -0.08 -0.04 2.99 3.00 1xblA16 GLN 4 H 0.27 0.15 0.18 -0.55 8.47 8.53 1xblA16 GLN 4 HA 0.12 0.10 0.33 -0.75 4.36 4.16 1xblA16 GLN 4 HB2 0.26 0.06 0.16 -0.04 2.15 2.59 1xblA16 GLN 4 HB3 0.18 -0.04 0.21 -0.04 2.02 2.33 1xblA16 GLN 4 HG2 -0.15 -0.06 -0.10 -0.04 2.40 2.06 1xblA16 GLN 4 HG3 0.23 0.05 -0.08 -0.04 2.39 2.55 1xblA16 GLN 4 HE21 0.11 0.07 -0.01 -0.04 6.97 7.10 1xblA16 GLN 4 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.61 1xblA16 ASP 5 H 0.04 0.23 0.19 -0.55 8.40 8.32 1xblA16 ASP 5 HA -0.23 -0.03 0.31 -0.75 4.63 3.92 1xblA16 ASP 5 HB2 -0.07 0.14 0.13 -0.04 2.71 2.86 1xblA16 ASP 5 HB3 -0.09 0.01 0.23 -0.04 2.70 2.80 1xblA16 TYR 6 H -0.27 0.28 0.39 -0.55 8.29 8.14 1xblA16 TYR 6 HA -0.07 0.16 0.64 -0.75 4.56 4.54 1xblA16 TYR 6 HB2 -0.08 0.04 0.09 -0.04 3.06 3.07 1xblA16 TYR 6 HB3 -0.02 0.04 0.01 -0.04 2.98 2.97 1xblA16 TYR 6 HD2 -0.05 -0.04 -0.43 -0.04 7.15 6.59 1xblA16 TYR 6 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 1xblA16 TYR 7 H 0.01 0.30 0.19 -0.55 8.29 8.24 1xblA16 TYR 7 HA 0.04 0.06 0.38 -0.75 4.56 4.29 1xblA16 TYR 7 HB2 -0.00 0.14 -0.13 -0.04 3.06 3.03 1xblA16 TYR 7 HB3 -0.02 0.03 0.06 -0.04 2.98 3.00 1xblA16 TYR 7 HD2 -0.09 -0.00 -0.08 -0.04 7.15 6.93 1xblA16 TYR 7 HE2 -0.21 -0.03 0.04 -0.04 6.85 6.61 1xblA16 GLU 8 H -0.38 -0.05 -0.33 -0.55 8.60 7.28 1xblA16 GLU 8 HA 0.07 0.15 0.42 -0.75 4.29 4.17 1xblA16 GLU 8 HB2 -0.36 -0.05 0.04 -0.04 2.09 1.68 1xblA16 GLU 8 HB3 -0.11 0.07 -0.05 -0.04 1.99 1.85 1xblA16 GLU 8 HG2 0.07 0.00 -0.03 -0.04 2.34 2.34 1xblA16 GLU 8 HG3 -0.05 0.04 -0.04 -0.04 2.34 2.25 1xblA16 ILE 9 H -0.11 -0.06 -0.29 -0.55 8.25 7.24 1xblA16 ILE 9 HA -0.03 0.05 0.34 -0.75 4.18 3.78 1xblA16 ILE 9 HB -0.11 0.08 0.01 -0.04 1.89 1.83 1xblA16 ILE 9 HG12 -0.09 -0.00 -0.04 -0.04 1.49 1.32 1xblA16 ILE 9 HG13 -0.12 -0.11 -0.10 -0.04 1.21 0.84 1xblA16 ILE 9 HG23 -0.04 0.01 -0.28 -0.04 0.93 0.57 1xblA16 ILE 9 HD13 -0.25 0.01 -0.03 -0.04 0.88 0.56 1xblA16 LEU 10 H 0.04 0.46 -0.28 -0.55 8.37 8.05 1xblA16 LEU 10 HA 0.09 0.08 0.21 -0.75 4.35 3.97 1xblA16 LEU 10 HB2 0.12 -0.02 0.00 -0.04 1.64 1.69 1xblA16 LEU 10 HB3 0.12 -0.05 -0.09 -0.04 1.64 1.57 1xblA16 LEU 10 HG 0.14 0.03 -0.09 -0.04 1.64 1.68 1xblA16 LEU 10 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 1xblA16 LEU 10 HD23 0.21 -0.03 -0.06 -0.04 0.89 0.96 1xblA16 GLY 11 H 0.08 0.37 -0.31 -0.55 8.43 8.02 1xblA16 GLY 11 HA2 0.07 0.00 0.33 -0.51 4.01 3.91 1xblA16 GLY 11 HA3 0.06 0.07 0.42 -0.51 4.01 4.04 1xblA16 VAL 12 H 0.12 0.45 0.18 -0.55 8.24 8.43 1xblA16 VAL 12 HA 0.05 0.11 0.62 -0.75 4.13 4.16 1xblA16 VAL 12 HB 0.08 0.18 -0.49 -0.04 2.12 1.85 1xblA16 VAL 12 HG13 0.12 0.02 -0.12 -0.04 0.97 0.95 1xblA16 VAL 12 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 1xblA16 SER 13 H 0.02 0.07 0.10 -0.55 8.46 8.11 1xblA16 SER 13 HA -0.01 0.15 0.34 -0.75 4.49 4.21 1xblA16 SER 13 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 1xblA16 SER 13 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 1xblA16 LYS 14 H -0.13 0.15 0.13 -0.55 8.42 8.02 1xblA16 LYS 14 HA -0.91 0.10 0.14 -0.75 4.32 2.90 1xblA16 LYS 14 HB2 -0.19 -0.03 0.07 -0.04 1.87 1.68 1xblA16 LYS 14 HB3 -0.39 0.06 0.03 -0.04 1.79 1.45 1xblA16 LYS 14 HG2 -0.08 0.05 0.05 -0.04 1.46 1.43 1xblA16 LYS 14 HG3 -0.07 -0.03 0.09 -0.04 1.46 1.41 1xblA16 LYS 14 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1xblA16 LYS 14 HD3 0.02 0.02 0.01 -0.04 1.68 1.70 1xblA16 LYS 14 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1xblA16 LYS 14 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1xblA16 THR 15 H -0.18 0.02 -0.32 -0.55 8.28 7.25 1xblA16 THR 15 HA -0.21 0.19 0.56 -0.75 4.39 4.18 1xblA16 THR 15 HB -0.02 0.03 0.15 -0.04 4.32 4.44 1xblA16 THR 15 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 1xblA16 ALA 16 H -0.11 0.50 -0.28 -0.55 8.40 7.97 1xblA16 ALA 16 HA -0.02 -0.05 0.30 -0.75 4.34 3.80 1xblA16 ALA 16 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 1xblA16 GLU 17 H 0.00 0.07 0.19 -0.55 8.60 8.31 1xblA16 GLU 17 HA 0.00 0.19 0.64 -0.75 4.29 4.37 1xblA16 GLU 17 HB2 0.00 0.12 0.19 -0.04 2.09 2.35 1xblA16 GLU 17 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 1xblA16 GLU 17 HG2 0.01 -0.29 0.00 -0.04 2.34 2.02 1xblA16 GLU 17 HG3 0.01 0.11 0.13 -0.04 2.34 2.54 1xblA16 GLU 18 H 0.00 0.28 0.18 -0.55 8.60 8.52 1xblA16 GLU 18 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1xblA16 GLU 18 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.13 1xblA16 GLU 18 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 1xblA16 GLU 18 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.36 1xblA16 GLU 18 HG3 -0.04 0.19 0.04 -0.04 2.34 2.50 1xblA16 ARG 19 H 0.02 0.07 -0.32 -0.55 8.46 7.67 1xblA16 ARG 19 HA 0.03 0.11 0.42 -0.75 4.34 4.16 1xblA16 ARG 19 HB2 0.02 0.00 0.08 -0.04 1.90 1.95 1xblA16 ARG 19 HB3 0.02 -0.03 0.01 -0.04 1.80 1.75 1xblA16 ARG 19 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1xblA16 ARG 19 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 1xblA16 ARG 19 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1xblA16 ARG 19 HD3 0.02 -0.01 -0.18 -0.04 3.22 3.01 1xblA16 GLU 20 H 0.03 0.36 -0.24 -0.55 8.60 8.21 1xblA16 GLU 20 HA 0.04 0.10 0.53 -0.75 4.29 4.21 1xblA16 GLU 20 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 1xblA16 GLU 20 HB3 0.03 0.06 0.12 -0.04 1.99 2.15 1xblA16 GLU 20 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1xblA16 GLU 20 HG3 0.04 0.00 -0.10 -0.04 2.34 2.25 1xblA16 ILE 21 H 0.05 0.36 -0.13 -0.55 8.25 7.98 1xblA16 ILE 21 HA 0.11 0.01 0.41 -0.75 4.18 3.96 1xblA16 ILE 21 HB 0.06 0.10 0.11 -0.04 1.89 2.12 1xblA16 ILE 21 HG12 0.04 0.04 -0.30 -0.04 1.49 1.23 1xblA16 ILE 21 HG13 0.04 0.05 -0.12 -0.04 1.21 1.13 1xblA16 ILE 21 HG23 0.14 0.01 -0.10 -0.04 0.93 0.93 1xblA16 ILE 21 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1xblA16 ARG 22 H 0.11 0.62 -0.29 -0.55 8.46 8.34 1xblA16 ARG 22 HA 0.27 0.02 0.39 -0.75 4.34 4.27 1xblA16 ARG 22 HB2 0.10 0.13 0.16 -0.04 1.90 2.24 1xblA16 ARG 22 HB3 0.10 0.02 -0.02 -0.04 1.80 1.86 1xblA16 ARG 22 HG2 0.11 -0.02 0.01 -0.04 1.67 1.73 1xblA16 ARG 22 HG3 0.20 -0.03 0.04 -0.04 1.67 1.84 1xblA16 ARG 22 HD2 0.21 -0.02 -0.02 -0.04 3.22 3.35 1xblA16 ARG 22 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1xblA16 LYS 23 H 0.09 0.22 -0.31 -0.55 8.42 7.86 1xblA16 LYS 23 HA 0.05 0.01 0.50 -0.75 4.32 4.13 1xblA16 LYS 23 HB2 0.05 -0.01 0.22 -0.04 1.87 2.09 1xblA16 LYS 23 HB3 0.05 0.05 0.15 -0.04 1.79 2.01 1xblA16 LYS 23 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1xblA16 LYS 23 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1xblA16 LYS 23 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 1xblA16 LYS 23 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 1xblA16 LYS 23 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1xblA16 LYS 23 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1xblA16 ALA 24 H 0.09 0.61 0.00 -0.55 8.40 8.55 1xblA16 ALA 24 HA 0.06 0.03 0.33 -0.75 4.34 4.00 1xblA16 ALA 24 HB3 0.11 0.04 0.03 -0.04 1.41 1.54 1xblA16 TYR 25 H 0.22 0.68 -0.12 -0.55 8.29 8.52 1xblA16 TYR 25 HA -0.00 -0.01 0.31 -0.75 4.56 4.11 1xblA16 TYR 25 HB2 -0.08 -0.03 0.08 -0.04 3.06 2.99 1xblA16 TYR 25 HB3 -0.11 0.14 0.16 -0.04 2.98 3.13 1xblA16 TYR 25 HD2 -0.26 0.04 -0.03 -0.04 7.15 6.86 1xblA16 TYR 25 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 1xblA16 LYS 26 H 0.06 0.49 -0.16 -0.55 8.42 8.26 1xblA16 LYS 26 HA -0.32 0.01 0.53 -0.75 4.32 3.78 1xblA16 LYS 26 HB2 -0.03 0.14 0.23 -0.04 1.87 2.17 1xblA16 LYS 26 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.61 1xblA16 LYS 26 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.29 1xblA16 LYS 26 HG3 0.07 0.20 0.12 -0.04 1.46 1.81 1xblA16 LYS 26 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1xblA16 LYS 26 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1xblA16 LYS 26 HE2 0.05 0.07 -0.10 -0.04 2.99 2.97 1xblA16 LYS 26 HE3 -0.00 0.00 0.03 -0.04 2.99 2.99 1xblA16 ARG 27 H -0.03 0.72 0.04 -0.55 8.46 8.63 1xblA16 ARG 27 HA -0.08 -0.04 0.35 -0.75 4.34 3.81 1xblA16 ARG 27 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1xblA16 ARG 27 HB3 -0.00 0.15 0.18 -0.04 1.80 2.09 1xblA16 ARG 27 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 1xblA16 ARG 27 HG3 -0.02 0.00 -0.13 -0.04 1.67 1.48 1xblA16 ARG 27 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1xblA16 ARG 27 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 1xblA16 LEU 28 H -0.05 0.75 -0.21 -0.55 8.37 8.31 1xblA16 LEU 28 HA -0.05 0.01 0.35 -0.75 4.35 3.90 1xblA16 LEU 28 HB2 0.06 0.13 0.13 -0.04 1.64 1.92 1xblA16 LEU 28 HB3 0.23 -0.08 -0.06 -0.04 1.64 1.69 1xblA16 LEU 28 HG 0.06 0.03 0.07 -0.04 1.64 1.75 1xblA16 LEU 28 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.87 1xblA16 LEU 28 HD23 0.13 0.01 -0.00 -0.04 0.89 0.99 1xblA16 ALA 29 H -0.25 0.52 -0.11 -0.55 8.40 8.01 1xblA16 ALA 29 HA -0.81 -0.02 0.29 -0.75 4.34 3.04 1xblA16 ALA 29 HB3 -0.42 0.02 0.13 -0.04 1.41 1.10 1xblA16 MET 30 H -0.35 0.51 -0.32 -0.55 8.47 7.76 1xblA16 MET 30 HA -0.48 -0.02 0.50 -0.75 4.52 3.76 1xblA16 MET 30 HB2 -0.16 0.22 0.09 -0.04 2.15 2.27 1xblA16 MET 30 HB3 -0.11 -0.08 0.04 -0.04 2.03 1.84 1xblA16 MET 30 HG2 -0.26 0.20 0.01 -0.04 2.63 2.54 1xblA16 MET 30 HG3 -0.14 -0.07 -0.03 -0.04 2.56 2.28 1xblA16 MET 30 HE3 -0.15 -0.01 -0.03 -0.04 2.10 1.86 1xblA16 LYS 31 H -0.33 0.36 -0.26 -0.55 8.42 7.64 1xblA16 LYS 31 HA -0.07 -0.04 0.39 -0.75 4.32 3.85 1xblA16 LYS 31 HB2 -0.12 0.10 0.26 -0.04 1.87 2.07 1xblA16 LYS 31 HB3 -0.06 0.02 0.11 -0.04 1.79 1.82 1xblA16 LYS 31 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.44 1xblA16 LYS 31 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1xblA16 LYS 31 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 1xblA16 LYS 31 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 1xblA16 LYS 31 HE2 0.12 0.05 -0.01 -0.04 2.99 3.11 1xblA16 LYS 31 HE3 0.22 0.00 -0.10 -0.04 2.99 3.07 1xblA16 TYR 32 H -0.90 0.39 -0.42 -0.55 8.29 6.81 1xblA16 TYR 32 HA 0.01 0.12 0.64 -0.75 4.56 4.58 1xblA16 TYR 32 HB2 0.00 -0.13 0.12 -0.04 3.06 3.02 1xblA16 TYR 32 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.89 1xblA16 TYR 32 HD2 -0.01 -0.06 -0.08 -0.04 7.15 6.96 1xblA16 TYR 32 HE2 0.00 -0.05 -0.10 -0.04 6.85 6.66 1xblA16 HIS 33 H -0.05 0.46 -0.36 -0.55 8.41 7.91 1xblA16 HIS 33 HA -0.19 0.10 0.38 -0.75 4.63 4.17 1xblA16 HIS 33 HB2 -0.10 0.21 0.22 -0.04 3.26 3.55 1xblA16 HIS 33 HB3 -0.06 -0.04 0.11 -0.04 3.20 3.16 1xblA16 HIS 33 HD2 -0.09 0.17 -0.10 -0.04 6.97 6.91 1xblA16 HIS 33 HE1 -0.07 -0.06 0.01 -0.04 7.75 7.59 1xblA16 PRO 34 HA 0.04 0.11 0.23 -0.51 4.44 4.31 1xblA16 PRO 34 HB2 -0.06 -0.08 0.07 -0.04 2.28 2.17 1xblA16 PRO 34 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 1xblA16 PRO 34 HG2 -0.10 -0.03 -0.04 -0.04 2.03 1.83 1xblA16 PRO 34 HG3 -0.26 0.01 0.02 -0.04 2.03 1.77 1xblA16 PRO 34 HD2 -0.25 0.03 0.12 -0.04 3.68 3.54 1xblA16 PRO 34 HD3 -0.22 0.29 0.09 -0.04 3.65 3.77 1xblA16 ASP 35 H 0.00 0.13 0.04 -0.55 8.40 8.03 1xblA16 ASP 35 HA -0.00 0.00 0.39 -0.75 4.63 4.27 1xblA16 ASP 35 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.76 1xblA16 ASP 35 HB3 0.01 0.20 0.28 -0.04 2.70 3.14 1xblA16 ARG 36 H -0.01 0.46 -0.03 -0.55 8.46 8.33 1xblA16 ARG 36 HA -0.02 -0.04 0.28 -0.75 4.34 3.81 1xblA16 ARG 36 HB2 -0.07 -0.02 0.18 -0.04 1.90 1.95 1xblA16 ARG 36 HB3 -0.07 -0.07 0.10 -0.04 1.80 1.72 1xblA16 ARG 36 HG2 -0.17 -0.06 0.08 -0.04 1.67 1.48 1xblA16 ARG 36 HG3 -0.07 0.33 -0.05 -0.04 1.67 1.84 1xblA16 ARG 36 HD2 -0.24 -0.08 0.06 -0.04 3.22 2.93 1xblA16 ARG 36 HD3 -0.65 -0.00 0.04 -0.04 3.22 2.57 1xblA16 ASN 37 H 0.01 0.59 -0.11 -0.55 8.53 8.48 1xblA16 ASN 37 HA 0.03 0.17 0.64 -0.75 4.76 4.85 1xblA16 ASN 37 HB2 0.07 -0.11 0.03 -0.04 2.88 2.82 1xblA16 ASN 37 HB3 0.07 0.39 -0.34 -0.04 2.79 2.87 1xblA16 ASN 37 HD21 0.02 0.30 -0.27 -0.04 7.03 7.04 1xblA16 ASN 37 HD22 0.02 -0.08 -0.10 -0.04 7.74 7.54 1xblA16 GLN 38 H 0.00 0.09 -0.08 -0.55 8.47 7.94 1xblA16 GLN 38 HA 0.01 0.08 0.25 -0.75 4.36 3.95 1xblA16 GLN 38 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1xblA16 GLN 38 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1xblA16 GLN 38 HG2 -0.00 0.04 0.08 -0.04 2.40 2.47 1xblA16 GLN 38 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.37 1xblA16 GLN 38 HE21 0.00 0.41 0.12 -0.04 6.97 7.45 1xblA16 GLN 38 HE22 0.00 -0.06 0.03 -0.04 7.69 7.63 1xblA16 GLY 39 H 0.00 0.13 0.16 -0.55 8.43 8.18 1xblA16 GLY 39 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 1xblA16 GLY 39 HA3 0.00 0.09 0.55 -0.51 4.01 4.14 1xblA16 ASP 40 H 0.01 0.48 -0.69 -0.55 8.40 7.65 1xblA16 ASP 40 HA 0.01 0.04 0.57 -0.75 4.63 4.50 1xblA16 ASP 40 HB2 0.02 0.13 0.07 -0.04 2.71 2.89 1xblA16 ASP 40 HB3 0.03 0.11 0.03 -0.04 2.70 2.83 1xblA16 LYS 41 H 0.00 -0.10 0.21 -0.55 8.42 7.97 1xblA16 LYS 41 HA 0.00 0.15 0.48 -0.75 4.32 4.20 1xblA16 LYS 41 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.79 1xblA16 LYS 41 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.69 1xblA16 LYS 41 HG2 0.00 -0.04 0.15 -0.04 1.46 1.54 1xblA16 LYS 41 HG3 0.00 0.22 -0.05 -0.04 1.46 1.59 1xblA16 LYS 41 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1xblA16 LYS 41 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 1xblA16 LYS 41 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1xblA16 LYS 41 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xblA16 GLU 42 H -0.01 0.21 0.22 -0.55 8.60 8.47 1xblA16 GLU 42 HA -0.03 0.09 0.56 -0.75 4.29 4.16 1xblA16 GLU 42 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 1xblA16 GLU 42 HB3 -0.02 0.07 0.15 -0.04 1.99 2.15 1xblA16 GLU 42 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.39 1xblA16 GLU 42 HG3 -0.03 0.03 -0.09 -0.04 2.34 2.21 1xblA16 ALA 43 H -0.02 -0.03 -0.27 -0.55 8.40 7.54 1xblA16 ALA 43 HA -0.18 0.11 0.37 -0.75 4.34 3.88 1xblA16 ALA 43 HB3 0.05 0.07 -0.02 -0.04 1.41 1.46 1xblA16 GLU 44 H -0.02 0.35 -0.38 -0.55 8.60 8.01 1xblA16 GLU 44 HA 0.08 0.09 0.41 -0.75 4.29 4.12 1xblA16 GLU 44 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1xblA16 GLU 44 HB3 0.01 0.04 0.14 -0.04 1.99 2.15 1xblA16 GLU 44 HG2 0.06 -0.02 -0.10 -0.04 2.34 2.23 1xblA16 GLU 44 HG3 0.10 0.00 0.03 -0.04 2.34 2.43 1xblA16 ALA 45 H -0.03 0.24 -0.01 -0.55 8.40 8.05 1xblA16 ALA 45 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1xblA16 ALA 45 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1xblA16 LYS 46 H -0.13 0.64 -0.29 -0.55 8.42 8.09 1xblA16 LYS 46 HA -0.13 0.00 0.45 -0.75 4.32 3.88 1xblA16 LYS 46 HB2 -0.18 0.02 -0.01 -0.04 1.87 1.65 1xblA16 LYS 46 HB3 -0.54 0.13 0.06 -0.04 1.79 1.40 1xblA16 LYS 46 HG2 -0.14 0.02 -0.04 -0.04 1.46 1.25 1xblA16 LYS 46 HG3 -0.10 -0.05 0.02 -0.04 1.46 1.29 1xblA16 LYS 46 HD2 -0.08 -0.07 -0.08 -0.04 1.69 1.43 1xblA16 LYS 46 HD3 -0.04 0.06 -0.06 -0.04 1.68 1.60 1xblA16 LYS 46 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1xblA16 LYS 46 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1xblA16 PHE 47 H -0.21 0.62 -0.09 -0.55 8.34 8.11 1xblA16 PHE 47 HA -0.12 0.02 0.48 -0.75 4.62 4.25 1xblA16 PHE 47 HB2 -0.09 0.07 0.14 -0.04 3.15 3.24 1xblA16 PHE 47 HB3 -0.07 0.13 0.20 -0.04 3.06 3.28 1xblA16 PHE 47 HD2 0.11 0.01 -0.01 -0.04 7.28 7.34 1xblA16 PHE 47 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1xblA16 PHE 47 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 1xblA16 LYS 48 H -0.10 0.42 -0.35 -0.55 8.42 7.84 1xblA16 LYS 48 HA -0.30 -0.00 0.38 -0.75 4.32 3.64 1xblA16 LYS 48 HB2 -0.08 0.13 0.19 -0.04 1.87 2.07 1xblA16 LYS 48 HB3 -0.09 -0.06 0.02 -0.04 1.79 1.62 1xblA16 LYS 48 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1xblA16 LYS 48 HG3 -0.02 0.21 -0.03 -0.04 1.46 1.58 1xblA16 LYS 48 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 1xblA16 LYS 48 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1xblA16 LYS 48 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1xblA16 LYS 48 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1xblA16 GLU 49 H -0.13 0.62 0.01 -0.55 8.60 8.55 1xblA16 GLU 49 HA -0.13 0.01 0.53 -0.75 4.29 3.94 1xblA16 GLU 49 HB2 -0.14 -0.03 0.12 -0.04 2.09 2.00 1xblA16 GLU 49 HB3 -0.10 0.03 0.15 -0.04 1.99 2.02 1xblA16 GLU 49 HG2 -0.10 0.12 0.24 -0.04 2.34 2.55 1xblA16 GLU 49 HG3 -0.09 0.00 -0.04 -0.04 2.34 2.17 1xblA16 ILE 50 H -0.10 0.72 -0.09 -0.55 8.25 8.23 1xblA16 ILE 50 HA 0.01 -0.04 0.32 -0.75 4.18 3.72 1xblA16 ILE 50 HB 0.09 0.11 0.10 -0.04 1.89 2.15 1xblA16 ILE 50 HG12 0.09 -0.01 -0.14 -0.04 1.49 1.40 1xblA16 ILE 50 HG13 -0.00 -0.00 0.01 -0.04 1.21 1.18 1xblA16 ILE 50 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.01 1xblA16 ILE 50 HD13 0.20 -0.02 -0.21 -0.04 0.88 0.82 1xblA16 LYS 51 H -0.27 0.59 -0.30 -0.55 8.42 7.89 1xblA16 LYS 51 HA 0.03 0.01 0.42 -0.75 4.32 4.03 1xblA16 LYS 51 HB2 -1.02 0.11 0.09 -0.04 1.87 1.01 1xblA16 LYS 51 HB3 -0.33 0.07 0.19 -0.04 1.79 1.67 1xblA16 LYS 51 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.29 1xblA16 LYS 51 HG3 -0.14 -0.01 -0.02 -0.04 1.46 1.25 1xblA16 LYS 51 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 1xblA16 LYS 51 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.45 1xblA16 LYS 51 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.83 1xblA16 LYS 51 HE3 -0.07 0.09 -0.23 -0.04 2.99 2.74 1xblA16 GLU 52 H -0.11 0.67 -0.03 -0.55 8.60 8.59 1xblA16 GLU 52 HA 0.00 0.01 0.50 -0.75 4.29 4.04 1xblA16 GLU 52 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 1xblA16 GLU 52 HB3 -0.08 0.07 0.15 -0.04 1.99 2.09 1xblA16 GLU 52 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 1xblA16 GLU 52 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1xblA16 ALA 53 H -0.09 0.72 -0.08 -0.55 8.40 8.41 1xblA16 ALA 53 HA 0.07 -0.02 0.36 -0.75 4.34 4.00 1xblA16 ALA 53 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 1xblA16 TYR 54 H 0.15 0.74 -0.17 -0.55 8.29 8.46 1xblA16 TYR 54 HA -0.02 -0.08 0.34 -0.75 4.56 4.04 1xblA16 TYR 54 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1xblA16 TYR 54 HB3 -0.08 0.14 0.22 -0.04 2.98 3.22 1xblA16 TYR 54 HD2 -0.25 0.03 -0.07 -0.04 7.15 6.82 1xblA16 TYR 54 HE2 -0.31 -0.03 -0.08 -0.04 6.85 6.39 1xblA16 GLU 55 H 0.02 0.56 -0.30 -0.55 8.60 8.34 1xblA16 GLU 55 HA -0.30 -0.00 0.35 -0.75 4.29 3.59 1xblA16 GLU 55 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1xblA16 GLU 55 HB3 0.00 0.12 0.27 -0.04 1.99 2.34 1xblA16 GLU 55 HG2 -0.02 0.01 -0.20 -0.04 2.34 2.09 1xblA16 GLU 55 HG3 -0.06 -0.06 -0.09 -0.04 2.34 2.09 1xblA16 VAL 56 H 0.04 0.71 -0.14 -0.55 8.24 8.29 1xblA16 VAL 56 HA -0.05 -0.13 0.19 -0.75 4.13 3.38 1xblA16 VAL 56 HB 0.24 0.18 0.14 -0.04 2.12 2.65 1xblA16 VAL 56 HG13 -0.35 -0.04 -0.34 -0.04 0.97 0.20 1xblA16 VAL 56 HG23 0.07 -0.03 -0.03 -0.04 0.95 0.91 1xblA16 LEU 57 H 0.01 0.70 -0.10 -0.55 8.37 8.43 1xblA16 LEU 57 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 1xblA16 LEU 57 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 1xblA16 LEU 57 HB3 0.00 -0.08 0.03 -0.04 1.64 1.55 1xblA16 LEU 57 HG 0.17 0.18 -0.00 -0.04 1.64 1.95 1xblA16 LEU 57 HD13 0.14 -0.05 -0.19 -0.04 0.93 0.79 1xblA16 LEU 57 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1xblA16 THR 58 H -0.31 0.72 -0.13 -0.55 8.28 8.01 1xblA16 THR 58 HA -0.15 -0.01 0.42 -0.75 4.39 3.90 1xblA16 THR 58 HB -0.27 -0.09 0.17 -0.04 4.32 4.09 1xblA16 THR 58 HG23 -0.35 -0.03 -0.02 -0.04 1.22 0.78 1xblA16 ASP 59 H -0.12 0.39 -0.94 -0.55 8.40 7.19 1xblA16 ASP 59 HA -0.08 0.09 0.68 -0.75 4.63 4.57 1xblA16 ASP 59 HB2 -0.08 0.26 0.05 -0.04 2.71 2.90 1xblA16 ASP 59 HB3 -0.07 -0.17 0.04 -0.04 2.70 2.45 1xblA16 SER 60 H -0.05 -0.04 0.13 -0.55 8.46 7.96 1xblA16 SER 60 HA -0.04 0.27 0.85 -0.75 4.49 4.81 1xblA16 SER 60 HB2 -0.03 0.11 0.07 -0.04 3.95 4.05 1xblA16 SER 60 HB3 -0.03 -0.11 0.24 -0.04 3.93 3.98 1xblA16 GLN 61 H -0.04 0.16 0.19 -0.55 8.47 8.24 1xblA16 GLN 61 HA -0.04 0.14 0.31 -0.75 4.36 4.01 1xblA16 GLN 61 HB2 -0.04 0.07 0.11 -0.04 2.15 2.25 1xblA16 GLN 61 HB3 -0.04 -0.03 0.15 -0.04 2.02 2.06 1xblA16 GLN 61 HG2 -0.05 0.02 -0.39 -0.04 2.40 1.94 1xblA16 GLN 61 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.28 1xblA16 GLN 61 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1xblA16 GLN 61 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1xblA16 LYS 62 H -0.05 0.05 -0.01 -0.55 8.42 7.85 1xblA16 LYS 62 HA -0.07 0.09 0.40 -0.75 4.32 3.99 1xblA16 LYS 62 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.81 1xblA16 LYS 62 HB3 -0.07 0.12 -0.05 -0.04 1.79 1.75 1xblA16 LYS 62 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 1xblA16 LYS 62 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.40 1xblA16 LYS 62 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.60 1xblA16 LYS 62 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1xblA16 LYS 62 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1xblA16 LYS 62 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1xblA16 ARG 63 H -0.07 -0.06 -0.62 -0.55 8.46 7.15 1xblA16 ARG 63 HA -0.10 0.04 0.28 -0.75 4.34 3.81 1xblA16 ARG 63 HB2 -0.07 0.03 -0.10 -0.04 1.90 1.72 1xblA16 ARG 63 HB3 -0.05 0.08 -0.03 -0.04 1.80 1.77 1xblA16 ARG 63 HG2 -0.06 -0.05 0.20 -0.04 1.67 1.71 1xblA16 ARG 63 HG3 -0.05 0.21 0.16 -0.04 1.67 1.94 1xblA16 ARG 63 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.01 1xblA16 ARG 63 HD3 -0.04 -0.13 -0.04 -0.04 3.22 2.97 1xblA16 ALA 64 H -0.05 0.54 -0.07 -0.55 8.40 8.28 1xblA16 ALA 64 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 1xblA16 ALA 64 HB3 -0.04 0.03 0.10 -0.04 1.41 1.47 1xblA16 ALA 65 H -0.07 0.43 -0.61 -0.55 8.40 7.60 1xblA16 ALA 65 HA -0.11 0.02 0.15 -0.75 4.34 3.65 1xblA16 ALA 65 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 1xblA16 TYR 66 H -0.01 0.49 -0.24 -0.55 8.29 7.98 1xblA16 TYR 66 HA -0.18 -0.05 0.52 -0.75 4.56 4.10 1xblA16 TYR 66 HB2 -0.16 0.03 0.14 -0.04 3.06 3.03 1xblA16 TYR 66 HB3 -0.17 0.10 0.15 -0.04 2.98 3.02 1xblA16 TYR 66 HD2 -0.17 -0.01 -0.04 -0.04 7.15 6.89 1xblA16 TYR 66 HE2 0.03 -0.02 0.04 -0.04 6.85 6.86 1xblA16 ASP 67 H -0.05 0.27 -0.10 -0.55 8.40 7.97 1xblA16 ASP 67 HA -0.55 0.03 0.36 -0.75 4.63 3.71 1xblA16 ASP 67 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 1xblA16 ASP 67 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 1xblA16 GLN 68 H -0.13 0.55 -0.31 -0.55 8.47 8.03 1xblA16 GLN 68 HA -0.04 0.05 0.41 -0.75 4.36 4.03 1xblA16 GLN 68 HB2 -0.12 0.09 -0.16 -0.04 2.15 1.92 1xblA16 GLN 68 HB3 -0.20 -0.02 -0.11 -0.04 2.02 1.65 1xblA16 GLN 68 HG2 -0.10 -0.05 -0.06 -0.04 2.40 2.15 1xblA16 GLN 68 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 1xblA16 GLN 68 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1xblA16 GLN 68 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1xblA16 TYR 69 H -0.23 0.37 -0.73 -0.55 8.29 7.15 1xblA16 TYR 69 HA -0.32 -0.04 0.43 -0.75 4.56 3.87 1xblA16 TYR 69 HB2 -0.06 -0.34 0.17 -0.04 3.06 2.79 1xblA16 TYR 69 HB3 -0.06 0.11 0.03 -0.04 2.98 3.01 1xblA16 TYR 69 HD2 0.05 -0.01 -0.06 -0.04 7.15 7.08 1xblA16 TYR 69 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 1xblA16 GLY 70 H -0.16 0.57 0.05 -0.55 8.43 8.34 1xblA16 GLY 70 HA2 -0.21 0.12 0.28 -0.51 4.01 3.69 1xblA16 GLY 70 HA3 -0.13 0.00 0.24 -0.51 4.01 3.62 1xblA16 HIS 71 H 0.02 0.03 -0.37 -0.55 8.41 7.55 1xblA16 HIS 71 HA 0.01 0.18 0.55 -0.75 4.63 4.61 1xblA16 HIS 71 HB2 -0.00 -0.06 0.04 -0.04 3.26 3.20 1xblA16 HIS 71 HB3 0.01 0.06 0.09 -0.04 3.20 3.32 1xblA16 HIS 71 HD2 0.01 0.00 0.05 -0.04 6.97 6.99 1xblA16 HIS 71 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1xblA16 ALA 72 H 0.16 0.41 -0.26 -0.55 8.40 8.17 1xblA16 ALA 72 HA 0.24 0.07 0.31 -0.75 4.34 4.21 1xblA16 ALA 72 HB3 0.10 0.05 -0.07 -0.04 1.41 1.45 1xblA16 ALA 73 H 0.01 0.00 -0.21 -0.55 8.40 7.65 1xblA16 ALA 73 HA -0.03 0.27 0.10 -0.75 4.34 3.93 1xblA16 ALA 73 HB3 -0.41 0.02 0.12 -0.04 1.41 1.10 1xblA16 PHE 74 H -0.07 0.06 -0.10 -0.55 8.34 7.68 1xblA16 PHE 74 HA -0.04 0.11 0.64 -0.75 4.62 4.58 1xblA16 PHE 74 HB2 -0.13 -0.03 0.08 -0.04 3.15 3.02 1xblA16 PHE 74 HB3 -0.05 0.03 0.03 -0.04 3.06 3.02 1xblA16 PHE 74 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 1xblA16 PHE 74 HE2 0.10 0.08 0.06 -0.04 7.38 7.58 1xblA16 PHE 74 HZ 0.05 -0.03 0.05 -0.04 7.32 7.36 1xblA16 GLU 75 H 0.09 0.01 -0.31 -0.55 8.60 7.84 1xblA16 GLU 75 HA 0.05 0.05 0.32 -0.75 4.29 3.96 1xblA16 GLU 75 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 1xblA16 GLU 75 HB3 0.02 -0.00 0.09 -0.04 1.99 2.07 1xblA16 GLU 75 HG2 -0.01 -0.12 -0.01 -0.04 2.34 2.16 1xblA16 GLU 75 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 1xblA16 GLN 76 H 0.09 0.11 -0.76 -0.55 8.47 7.36 1xblA16 GLN 76 HA 0.06 0.08 0.14 -0.75 4.36 3.89 1xblA16 GLN 76 HB2 0.13 0.12 -0.01 -0.04 2.15 2.36 1xblA16 GLN 76 HB3 0.10 0.03 -0.45 -0.04 2.02 1.67 1xblA16 GLN 76 HG2 0.05 -0.00 -0.07 -0.04 2.40 2.34 1xblA16 GLN 76 HG3 0.06 0.15 -0.15 -0.04 2.39 2.41 1xblA16 GLN 76 HE21 0.07 -0.18 -0.01 -0.04 6.97 6.81 1xblA16 GLN 76 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65