============================================================================= 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 -0.285 7.209 1.979 -99.200 -91.000 TYR 6 0.840 8.381 5.290 1.813 -99.200 -91.000 TYR 24 0.840 -1.847 -5.607 -1.496 -99.200 -91.000 TYR 31 0.840 -2.564 -6.160 10.297 -99.200 -91.000 HIS 32 0.900 -7.060 -13.872 4.011 -99.200 -91.000 PHE 46 1.000 -5.572 -5.831 3.140 -99.200 -91.000 TYR 53 0.840 -1.247 -3.919 -5.468 -99.200 -91.000 TYR 65 0.840 0.003 11.193 -1.351 -99.200 -91.000 TYR 68 0.840 1.377 21.206 -4.282 -99.200 -91.000 HIS 70 0.900 -4.835 16.013 0.136 -99.200 -91.000 PHE 73 1.000 -3.044 22.135 -3.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA9 ALA 2 HA 0.01 -0.10 0.24 -0.75 4.34 3.74 1xblA9 ALA 2 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 1xblA9 LYS 3 H 0.01 0.06 0.15 -0.55 8.42 8.09 1xblA9 LYS 3 HA 0.12 0.13 0.83 -0.75 4.32 4.65 1xblA9 LYS 3 HB2 0.01 0.05 0.16 -0.04 1.87 2.06 1xblA9 LYS 3 HB3 0.01 0.06 0.23 -0.04 1.79 2.04 1xblA9 LYS 3 HG2 -0.01 -0.05 0.12 -0.04 1.46 1.47 1xblA9 LYS 3 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.35 1xblA9 LYS 3 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.51 1xblA9 LYS 3 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1xblA9 LYS 3 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.84 1xblA9 LYS 3 HE3 -0.07 -0.02 -0.16 -0.04 2.99 2.69 1xblA9 GLN 4 H 0.09 0.31 0.16 -0.55 8.47 8.47 1xblA9 GLN 4 HA -0.09 0.04 0.70 -0.75 4.36 4.25 1xblA9 GLN 4 HB2 -0.01 0.10 -0.29 -0.04 2.15 1.91 1xblA9 GLN 4 HB3 -0.03 -0.01 -0.00 -0.04 2.02 1.94 1xblA9 GLN 4 HG2 -0.03 -0.04 -0.02 -0.04 2.40 2.27 1xblA9 GLN 4 HG3 -0.21 0.18 -0.07 -0.04 2.39 2.25 1xblA9 GLN 4 HE21 -0.28 0.42 0.15 -0.04 6.97 7.22 1xblA9 GLN 4 HE22 -0.14 -0.07 0.08 -0.04 7.69 7.52 1xblA9 ASP 5 H -0.19 0.09 0.13 -0.55 8.40 7.89 1xblA9 ASP 5 HA -0.29 0.17 0.66 -0.75 4.63 4.42 1xblA9 ASP 5 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1xblA9 ASP 5 HB3 -0.18 -0.07 0.00 -0.04 2.70 2.41 1xblA9 TYR 6 H -0.12 0.19 0.04 -0.55 8.29 7.85 1xblA9 TYR 6 HA -0.18 0.10 0.59 -0.75 4.56 4.32 1xblA9 TYR 6 HB2 -0.13 0.01 0.14 -0.04 3.06 3.03 1xblA9 TYR 6 HB3 -0.10 0.02 0.08 -0.04 2.98 2.94 1xblA9 TYR 6 HD2 -0.34 -0.05 -0.08 -0.04 7.15 6.63 1xblA9 TYR 6 HE2 -0.34 -0.02 -0.05 -0.04 6.85 6.39 1xblA9 TYR 7 H -0.71 0.02 0.03 -0.55 8.29 7.08 1xblA9 TYR 7 HA 0.05 0.24 0.80 -0.75 4.56 4.89 1xblA9 TYR 7 HB2 0.02 0.09 -0.03 -0.04 3.06 3.10 1xblA9 TYR 7 HB3 0.03 0.12 0.02 -0.04 2.98 3.10 1xblA9 TYR 7 HD2 0.01 0.08 -0.12 -0.04 7.15 7.08 1xblA9 TYR 7 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1xblA9 GLU 8 H -0.66 0.10 0.15 -0.55 8.60 7.64 1xblA9 GLU 8 HA 0.08 -0.03 0.41 -0.75 4.29 3.99 1xblA9 GLU 8 HB2 -0.11 -0.03 0.14 -0.04 2.09 2.04 1xblA9 GLU 8 HB3 -0.06 0.10 -0.01 -0.04 1.99 1.97 1xblA9 GLU 8 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 1xblA9 GLU 8 HG3 0.20 0.12 0.06 -0.04 2.34 2.68 1xblA9 ILE 9 H -0.15 -0.08 -0.25 -0.55 8.25 7.22 1xblA9 ILE 9 HA -0.06 0.10 0.43 -0.75 4.18 3.89 1xblA9 ILE 9 HB -0.01 -0.14 -0.09 -0.04 1.89 1.61 1xblA9 ILE 9 HG12 -0.03 0.04 0.00 -0.04 1.49 1.47 1xblA9 ILE 9 HG13 -0.06 -0.07 0.01 -0.04 1.21 1.05 1xblA9 ILE 9 HG23 -0.03 0.03 -0.27 -0.04 0.93 0.61 1xblA9 ILE 9 HD13 0.11 0.03 -0.01 -0.04 0.88 0.97 1xblA9 LEU 10 H -0.00 0.23 -0.50 -0.55 8.37 7.55 1xblA9 LEU 10 HA -0.07 0.14 0.64 -0.75 4.35 4.31 1xblA9 LEU 10 HB2 0.01 -0.06 -0.23 -0.04 1.64 1.32 1xblA9 LEU 10 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 1xblA9 LEU 10 HG 0.08 0.06 0.01 -0.04 1.64 1.75 1xblA9 LEU 10 HD13 0.11 0.03 -0.05 -0.04 0.93 0.98 1xblA9 LEU 10 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 1xblA9 GLY 11 H 0.04 0.42 0.09 -0.55 8.43 8.43 1xblA9 GLY 11 HA2 0.03 -0.04 0.34 -0.51 4.01 3.84 1xblA9 GLY 11 HA3 0.01 0.16 0.59 -0.51 4.01 4.26 1xblA9 VAL 12 H 0.11 0.25 0.08 -0.55 8.24 8.13 1xblA9 VAL 12 HA 0.04 0.07 0.48 -0.75 4.13 3.96 1xblA9 VAL 12 HB 0.04 0.20 -0.26 -0.04 2.12 2.06 1xblA9 VAL 12 HG13 0.12 0.01 -0.23 -0.04 0.97 0.83 1xblA9 VAL 12 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1xblA9 SER 13 H 0.01 0.09 0.07 -0.55 8.46 8.08 1xblA9 SER 13 HA -0.02 0.12 0.52 -0.75 4.49 4.37 1xblA9 SER 13 HB2 -0.02 0.07 0.11 -0.04 3.95 4.08 1xblA9 SER 13 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 1xblA9 LYS 14 H -0.18 0.14 0.10 -0.55 8.42 7.93 1xblA9 LYS 14 HA -1.46 0.05 0.15 -0.75 4.32 2.31 1xblA9 LYS 14 HB2 -0.24 -0.05 0.16 -0.04 1.87 1.69 1xblA9 LYS 14 HB3 -0.48 0.08 -0.01 -0.04 1.79 1.34 1xblA9 LYS 14 HG2 -0.14 0.06 0.04 -0.04 1.46 1.37 1xblA9 LYS 14 HG3 -0.33 0.01 0.04 -0.04 1.46 1.14 1xblA9 LYS 14 HD2 -0.08 -0.03 0.09 -0.04 1.69 1.62 1xblA9 LYS 14 HD3 -0.10 -0.02 0.09 -0.04 1.68 1.62 1xblA9 LYS 14 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1xblA9 LYS 14 HE3 0.05 0.01 0.02 -0.04 2.99 3.04 1xblA9 THR 15 H -0.20 0.07 -0.09 -0.55 8.28 7.52 1xblA9 THR 15 HA -0.10 0.25 0.77 -0.75 4.39 4.55 1xblA9 THR 15 HB -0.05 0.06 0.13 -0.04 4.32 4.41 1xblA9 THR 15 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.91 1xblA9 ALA 16 H -0.09 0.31 -0.66 -0.55 8.40 7.41 1xblA9 ALA 16 HA -0.03 -0.04 0.25 -0.75 4.34 3.76 1xblA9 ALA 16 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.31 1xblA9 GLU 17 H -0.00 0.04 0.17 -0.55 8.60 8.26 1xblA9 GLU 17 HA 0.01 0.19 0.64 -0.75 4.29 4.37 1xblA9 GLU 17 HB2 0.00 0.08 0.19 -0.04 2.09 2.32 1xblA9 GLU 17 HB3 0.01 -0.10 0.12 -0.04 1.99 1.97 1xblA9 GLU 17 HG2 0.01 0.01 0.17 -0.04 2.34 2.49 1xblA9 GLU 17 HG3 0.00 0.08 0.09 -0.04 2.34 2.47 1xblA9 GLU 18 H 0.02 0.21 0.19 -0.55 8.60 8.47 1xblA9 GLU 18 HA 0.05 0.18 0.21 -0.75 4.29 3.97 1xblA9 GLU 18 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 1xblA9 GLU 18 HB3 0.06 0.07 0.07 -0.04 1.99 2.15 1xblA9 GLU 18 HG2 0.04 0.29 0.20 -0.04 2.34 2.83 1xblA9 GLU 18 HG3 0.02 -0.08 0.17 -0.04 2.34 2.41 1xblA9 ARG 19 H 0.02 0.05 -0.41 -0.55 8.46 7.57 1xblA9 ARG 19 HA 0.02 0.12 0.38 -0.75 4.34 4.11 1xblA9 ARG 19 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 1xblA9 ARG 19 HB3 0.01 0.06 -0.06 -0.04 1.80 1.77 1xblA9 ARG 19 HG2 0.02 -0.00 0.03 -0.04 1.67 1.67 1xblA9 ARG 19 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1xblA9 ARG 19 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1xblA9 ARG 19 HD3 0.01 -0.02 0.04 -0.04 3.22 3.22 1xblA9 GLU 20 H 0.02 0.26 -0.12 -0.55 8.60 8.21 1xblA9 GLU 20 HA 0.01 0.09 0.35 -0.75 4.29 3.98 1xblA9 GLU 20 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1xblA9 GLU 20 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 1xblA9 GLU 20 HG2 0.02 0.05 -0.04 -0.04 2.34 2.32 1xblA9 GLU 20 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 1xblA9 ILE 21 H 0.03 0.27 -0.31 -0.55 8.25 7.69 1xblA9 ILE 21 HA 0.05 0.02 0.33 -0.75 4.18 3.83 1xblA9 ILE 21 HB 0.05 -0.02 0.02 -0.04 1.89 1.91 1xblA9 ILE 21 HG12 0.05 -0.14 -0.15 -0.04 1.49 1.20 1xblA9 ILE 21 HG13 0.06 0.13 -0.23 -0.04 1.21 1.13 1xblA9 ILE 21 HG23 0.11 0.03 -0.20 -0.04 0.93 0.82 1xblA9 ILE 21 HD13 0.11 0.01 -0.04 -0.04 0.88 0.91 1xblA9 ARG 22 H 0.02 0.56 -0.30 -0.55 8.46 8.19 1xblA9 ARG 22 HA -0.18 0.03 0.36 -0.75 4.34 3.80 1xblA9 ARG 22 HB2 0.01 0.16 0.21 -0.04 1.90 2.24 1xblA9 ARG 22 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 1xblA9 ARG 22 HG2 -0.23 -0.04 0.04 -0.04 1.67 1.41 1xblA9 ARG 22 HG3 -0.09 0.03 0.03 -0.04 1.67 1.59 1xblA9 ARG 22 HD2 0.26 0.02 0.01 -0.04 3.22 3.47 1xblA9 ARG 22 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.26 1xblA9 LYS 23 H 0.00 0.45 -0.08 -0.55 8.42 8.24 1xblA9 LYS 23 HA -0.00 -0.01 0.51 -0.75 4.32 4.07 1xblA9 LYS 23 HB2 0.01 0.05 0.22 -0.04 1.87 2.11 1xblA9 LYS 23 HB3 0.00 0.01 -0.03 -0.04 1.79 1.72 1xblA9 LYS 23 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1xblA9 LYS 23 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1xblA9 LYS 23 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1xblA9 LYS 23 HD3 0.01 0.13 -0.02 -0.04 1.68 1.75 1xblA9 LYS 23 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xblA9 LYS 23 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1xblA9 ALA 24 H 0.01 0.60 -0.18 -0.55 8.40 8.28 1xblA9 ALA 24 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1xblA9 ALA 24 HB3 0.02 0.05 -0.23 -0.04 1.41 1.21 1xblA9 TYR 25 H 0.04 0.64 -0.07 -0.55 8.29 8.35 1xblA9 TYR 25 HA -0.14 0.00 0.42 -0.75 4.56 4.09 1xblA9 TYR 25 HB2 -0.19 0.01 0.08 -0.04 3.06 2.91 1xblA9 TYR 25 HB3 -0.41 0.08 0.15 -0.04 2.98 2.77 1xblA9 TYR 25 HD2 -0.17 0.08 -0.18 -0.04 7.15 6.83 1xblA9 TYR 25 HE2 0.17 -0.02 -0.11 -0.04 6.85 6.84 1xblA9 LYS 26 H 0.03 0.69 -0.11 -0.55 8.42 8.47 1xblA9 LYS 26 HA -0.06 -0.03 0.30 -0.75 4.32 3.78 1xblA9 LYS 26 HB2 0.05 -0.07 0.09 -0.04 1.87 1.89 1xblA9 LYS 26 HB3 0.03 0.19 0.18 -0.04 1.79 2.15 1xblA9 LYS 26 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 1xblA9 LYS 26 HG3 -0.01 0.12 0.02 -0.04 1.46 1.55 1xblA9 LYS 26 HD2 0.00 -0.03 -0.22 -0.04 1.69 1.40 1xblA9 LYS 26 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1xblA9 LYS 26 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1xblA9 LYS 26 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1xblA9 ARG 27 H -0.05 0.71 -0.13 -0.55 8.46 8.44 1xblA9 ARG 27 HA -0.03 -0.04 0.42 -0.75 4.34 3.95 1xblA9 ARG 27 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.91 1xblA9 ARG 27 HB3 -0.04 0.18 0.18 -0.04 1.80 2.08 1xblA9 ARG 27 HG2 -0.02 0.01 -0.17 -0.04 1.67 1.46 1xblA9 ARG 27 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.59 1xblA9 ARG 27 HD2 -0.01 0.08 0.01 -0.04 3.22 3.26 1xblA9 ARG 27 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1xblA9 LEU 28 H -0.13 0.72 0.00 -0.55 8.37 8.41 1xblA9 LEU 28 HA -0.05 -0.01 0.58 -0.75 4.35 4.11 1xblA9 LEU 28 HB2 -0.18 0.25 0.22 -0.04 1.64 1.88 1xblA9 LEU 28 HB3 -0.35 -0.06 0.01 -0.04 1.64 1.19 1xblA9 LEU 28 HG -0.06 -0.03 0.08 -0.04 1.64 1.59 1xblA9 LEU 28 HD13 -0.13 0.03 0.10 -0.04 0.93 0.89 1xblA9 LEU 28 HD23 -0.12 -0.05 0.04 -0.04 0.89 0.72 1xblA9 ALA 29 H -0.35 0.72 -0.17 -0.55 8.40 8.06 1xblA9 ALA 29 HA -0.26 -0.00 0.21 -0.75 4.34 3.53 1xblA9 ALA 29 HB3 -0.30 0.00 0.04 -0.04 1.41 1.12 1xblA9 MET 30 H -0.01 0.58 -0.13 -0.55 8.47 8.36 1xblA9 MET 30 HA 0.14 0.02 0.59 -0.75 4.52 4.52 1xblA9 MET 30 HB2 0.02 -0.07 0.05 -0.04 2.15 2.10 1xblA9 MET 30 HB3 0.03 -0.03 0.10 -0.04 2.03 2.08 1xblA9 MET 30 HG2 -0.01 0.20 0.23 -0.04 2.63 3.01 1xblA9 MET 30 HG3 0.01 0.06 0.02 -0.04 2.56 2.61 1xblA9 MET 30 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 1xblA9 LYS 31 H 0.03 0.42 -0.27 -0.55 8.42 8.04 1xblA9 LYS 31 HA 0.01 -0.04 0.40 -0.75 4.32 3.95 1xblA9 LYS 31 HB2 0.03 0.15 0.20 -0.04 1.87 2.21 1xblA9 LYS 31 HB3 0.17 0.09 0.19 -0.04 1.79 2.20 1xblA9 LYS 31 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1xblA9 LYS 31 HG3 0.00 -0.05 0.05 -0.04 1.46 1.43 1xblA9 LYS 31 HD2 0.26 0.00 -0.02 -0.04 1.69 1.89 1xblA9 LYS 31 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 1xblA9 LYS 31 HE2 0.03 0.06 -0.02 -0.04 2.99 3.03 1xblA9 LYS 31 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1xblA9 TYR 32 H 0.20 0.67 -0.26 -0.55 8.29 8.35 1xblA9 TYR 32 HA 0.05 0.06 0.59 -0.75 4.56 4.51 1xblA9 TYR 32 HB2 -0.09 0.13 0.04 -0.04 3.06 3.10 1xblA9 TYR 32 HB3 0.11 -0.10 0.11 -0.04 2.98 3.06 1xblA9 TYR 32 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.01 1xblA9 TYR 32 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1xblA9 HIS 33 H 0.21 0.36 -0.68 -0.55 8.41 7.74 1xblA9 HIS 33 HA 0.16 0.19 0.49 -0.75 4.63 4.71 1xblA9 HIS 33 HB2 0.05 0.11 0.19 -0.04 3.26 3.58 1xblA9 HIS 33 HB3 0.03 -0.10 0.10 -0.04 3.20 3.19 1xblA9 HIS 33 HD2 0.01 -0.14 -0.26 -0.04 6.97 6.54 1xblA9 HIS 33 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 1xblA9 PRO 34 HA -0.07 -0.06 0.38 -0.51 4.44 4.19 1xblA9 PRO 34 HB2 -0.20 -0.02 0.06 -0.04 2.28 2.08 1xblA9 PRO 34 HB3 -0.15 -0.00 0.08 -0.04 2.02 1.91 1xblA9 PRO 34 HG2 -0.41 -0.02 0.16 -0.04 2.03 1.73 1xblA9 PRO 34 HG3 -0.72 0.02 0.11 -0.04 2.03 1.39 1xblA9 PRO 34 HD2 -0.54 0.04 0.22 -0.04 3.68 3.36 1xblA9 PRO 34 HD3 -0.08 0.33 0.32 -0.04 3.65 4.18 1xblA9 ASP 35 H -0.04 0.07 0.07 -0.55 8.40 7.95 1xblA9 ASP 35 HA -0.04 0.17 0.56 -0.75 4.63 4.57 1xblA9 ASP 35 HB2 0.06 -0.01 0.08 -0.04 2.71 2.81 1xblA9 ASP 35 HB3 0.13 0.13 -0.08 -0.04 2.70 2.84 1xblA9 ARG 36 H 0.02 0.23 0.10 -0.55 8.46 8.26 1xblA9 ARG 36 HA 0.00 0.16 0.53 -0.75 4.34 4.28 1xblA9 ARG 36 HB2 0.01 0.00 0.25 -0.04 1.90 2.12 1xblA9 ARG 36 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 1xblA9 ARG 36 HG2 0.01 0.00 0.07 -0.04 1.67 1.71 1xblA9 ARG 36 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1xblA9 ARG 36 HD2 0.03 -0.08 0.10 -0.04 3.22 3.23 1xblA9 ARG 36 HD3 0.03 0.07 0.06 -0.04 3.22 3.34 1xblA9 ASN 37 H -0.01 0.50 -0.72 -0.55 8.53 7.76 1xblA9 ASN 37 HA 0.02 0.12 0.42 -0.75 4.76 4.57 1xblA9 ASN 37 HB2 0.02 0.04 -0.01 -0.04 2.88 2.89 1xblA9 ASN 37 HB3 -0.01 0.10 0.05 -0.04 2.79 2.90 1xblA9 ASN 37 HD21 0.00 0.12 0.01 -0.04 7.03 7.12 1xblA9 ASN 37 HD22 0.05 -0.19 -0.03 -0.04 7.74 7.52 1xblA9 GLN 38 H 0.01 0.67 -0.13 -0.55 8.47 8.48 1xblA9 GLN 38 HA 0.01 0.12 0.79 -0.75 4.36 4.53 1xblA9 GLN 38 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1xblA9 GLN 38 HB3 0.00 0.04 -0.04 -0.04 2.02 1.97 1xblA9 GLN 38 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1xblA9 GLN 38 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 1xblA9 GLN 38 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1xblA9 GLN 38 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 1xblA9 GLY 39 H 0.01 0.19 0.01 -0.55 8.43 8.10 1xblA9 GLY 39 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1xblA9 GLY 39 HA3 0.01 0.15 0.46 -0.51 4.01 4.12 1xblA9 ASP 40 H 0.02 0.50 -0.64 -0.55 8.40 7.73 1xblA9 ASP 40 HA 0.02 0.12 0.38 -0.75 4.63 4.41 1xblA9 ASP 40 HB2 0.03 0.17 0.08 -0.04 2.71 2.94 1xblA9 ASP 40 HB3 0.04 -0.11 -0.00 -0.04 2.70 2.58 1xblA9 LYS 41 H 0.04 0.14 -0.14 -0.55 8.42 7.90 1xblA9 LYS 41 HA 0.02 0.07 0.26 -0.75 4.32 3.92 1xblA9 LYS 41 HB2 0.02 0.03 -0.67 -0.04 1.87 1.21 1xblA9 LYS 41 HB3 0.02 0.16 0.07 -0.04 1.79 2.00 1xblA9 LYS 41 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1xblA9 LYS 41 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1xblA9 LYS 41 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1xblA9 LYS 41 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1xblA9 LYS 41 HE2 0.01 0.10 -0.03 -0.04 2.99 3.04 1xblA9 LYS 41 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1xblA9 GLU 42 H 0.04 0.36 -0.69 -0.55 8.60 7.77 1xblA9 GLU 42 HA 0.03 0.14 0.53 -0.75 4.29 4.23 1xblA9 GLU 42 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 1xblA9 GLU 42 HB3 0.03 0.11 0.08 -0.04 1.99 2.17 1xblA9 GLU 42 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1xblA9 GLU 42 HG3 0.07 -0.03 -0.19 -0.04 2.34 2.15 1xblA9 ALA 43 H 0.08 0.06 -0.22 -0.55 8.40 7.77 1xblA9 ALA 43 HA 0.09 0.11 0.22 -0.75 4.34 4.01 1xblA9 ALA 43 HB3 0.23 0.04 0.01 -0.04 1.41 1.65 1xblA9 GLU 44 H 0.06 0.08 -0.46 -0.55 8.60 7.74 1xblA9 GLU 44 HA 0.09 0.11 0.39 -0.75 4.29 4.13 1xblA9 GLU 44 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1xblA9 GLU 44 HB3 0.02 0.09 0.06 -0.04 1.99 2.13 1xblA9 GLU 44 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 1xblA9 GLU 44 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1xblA9 ALA 45 H 0.03 0.25 -0.19 -0.55 8.40 7.95 1xblA9 ALA 45 HA 0.02 0.03 0.40 -0.75 4.34 4.03 1xblA9 ALA 45 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1xblA9 LYS 46 H -0.01 0.61 -0.12 -0.55 8.42 8.35 1xblA9 LYS 46 HA -0.09 -0.00 0.41 -0.75 4.32 3.89 1xblA9 LYS 46 HB2 -0.09 -0.01 0.01 -0.04 1.87 1.74 1xblA9 LYS 46 HB3 -0.26 0.14 0.09 -0.04 1.79 1.72 1xblA9 LYS 46 HG2 -0.37 0.04 -0.05 -0.04 1.46 1.04 1xblA9 LYS 46 HG3 -0.15 -0.03 0.02 -0.04 1.46 1.26 1xblA9 LYS 46 HD2 -0.43 0.01 -0.04 -0.04 1.69 1.18 1xblA9 LYS 46 HD3 -0.17 0.03 -0.03 -0.04 1.68 1.47 1xblA9 LYS 46 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 1xblA9 LYS 46 HE3 0.01 -0.09 -0.17 -0.04 2.99 2.70 1xblA9 PHE 47 H 0.05 0.63 -0.18 -0.55 8.34 8.29 1xblA9 PHE 47 HA -0.11 -0.01 0.37 -0.75 4.62 4.12 1xblA9 PHE 47 HB2 -0.06 0.11 0.17 -0.04 3.15 3.34 1xblA9 PHE 47 HB3 -0.03 0.06 0.11 -0.04 3.06 3.16 1xblA9 PHE 47 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 1xblA9 PHE 47 HE2 0.06 0.11 -0.05 -0.04 7.38 7.45 1xblA9 PHE 47 HZ -0.15 -0.03 -0.00 -0.04 7.32 7.10 1xblA9 LYS 48 H 0.09 0.43 -0.28 -0.55 8.42 8.11 1xblA9 LYS 48 HA 0.10 -0.01 0.36 -0.75 4.32 4.02 1xblA9 LYS 48 HB2 -0.00 0.16 0.18 -0.04 1.87 2.17 1xblA9 LYS 48 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1xblA9 LYS 48 HG2 0.02 -0.05 0.01 -0.04 1.46 1.41 1xblA9 LYS 48 HG3 0.05 0.21 0.05 -0.04 1.46 1.73 1xblA9 LYS 48 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.50 1xblA9 LYS 48 HD3 0.01 0.02 0.06 -0.04 1.68 1.72 1xblA9 LYS 48 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xblA9 LYS 48 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xblA9 GLU 49 H -0.05 0.52 -0.11 -0.55 8.60 8.42 1xblA9 GLU 49 HA -0.22 -0.02 0.43 -0.75 4.29 3.73 1xblA9 GLU 49 HB2 -0.09 0.17 0.17 -0.04 2.09 2.30 1xblA9 GLU 49 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 1xblA9 GLU 49 HG2 -0.11 -0.04 0.03 -0.04 2.34 2.18 1xblA9 GLU 49 HG3 -0.05 0.13 0.05 -0.04 2.34 2.43 1xblA9 ILE 50 H -0.12 0.58 -0.11 -0.55 8.25 8.05 1xblA9 ILE 50 HA -0.05 -0.05 0.25 -0.75 4.18 3.58 1xblA9 ILE 50 HB -0.39 0.11 0.08 -0.04 1.89 1.64 1xblA9 ILE 50 HG12 -0.21 0.04 -0.16 -0.04 1.49 1.12 1xblA9 ILE 50 HG13 -0.24 0.14 -0.00 -0.04 1.21 1.07 1xblA9 ILE 50 HG23 -0.23 -0.01 -0.06 -0.04 0.93 0.58 1xblA9 ILE 50 HD13 -0.56 -0.02 -0.14 -0.04 0.88 0.12 1xblA9 LYS 51 H 0.11 0.70 -0.23 -0.55 8.42 8.45 1xblA9 LYS 51 HA 0.38 0.01 0.43 -0.75 4.32 4.39 1xblA9 LYS 51 HB2 0.53 0.05 0.06 -0.04 1.87 2.47 1xblA9 LYS 51 HB3 0.19 0.08 0.10 -0.04 1.79 2.11 1xblA9 LYS 51 HG2 0.07 -0.04 -0.12 -0.04 1.46 1.33 1xblA9 LYS 51 HG3 0.23 -0.03 0.01 -0.04 1.46 1.63 1xblA9 LYS 51 HD2 0.12 0.01 -0.05 -0.04 1.69 1.73 1xblA9 LYS 51 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 1xblA9 LYS 51 HE2 0.21 -0.02 -0.03 -0.04 2.99 3.11 1xblA9 LYS 51 HE3 0.57 0.03 -0.03 -0.04 2.99 3.52 1xblA9 GLU 52 H -0.04 0.64 -0.10 -0.55 8.60 8.55 1xblA9 GLU 52 HA -0.10 -0.01 0.50 -0.75 4.29 3.92 1xblA9 GLU 52 HB2 -0.16 0.13 0.13 -0.04 2.09 2.15 1xblA9 GLU 52 HB3 -0.36 0.05 0.19 -0.04 1.99 1.84 1xblA9 GLU 52 HG2 -0.29 0.02 0.00 -0.04 2.34 2.03 1xblA9 GLU 52 HG3 -0.25 -0.09 -0.03 -0.04 2.34 1.93 1xblA9 ALA 53 H -0.15 0.74 -0.05 -0.55 8.40 8.39 1xblA9 ALA 53 HA -0.05 -0.07 0.40 -0.75 4.34 3.87 1xblA9 ALA 53 HB3 0.04 0.12 0.09 -0.04 1.41 1.62 1xblA9 TYR 54 H 0.14 0.51 -0.27 -0.55 8.29 8.12 1xblA9 TYR 54 HA -0.05 -0.03 0.31 -0.75 4.56 4.03 1xblA9 TYR 54 HB2 -0.11 0.01 0.09 -0.04 3.06 3.01 1xblA9 TYR 54 HB3 -0.23 0.12 0.13 -0.04 2.98 2.96 1xblA9 TYR 54 HD2 -0.59 -0.01 0.01 -0.04 7.15 6.53 1xblA9 TYR 54 HE2 -0.25 -0.03 -0.01 -0.04 6.85 6.53 1xblA9 GLU 55 H -0.09 0.42 -0.44 -0.55 8.60 7.94 1xblA9 GLU 55 HA -0.29 0.05 0.63 -0.75 4.29 3.93 1xblA9 GLU 55 HB2 -0.18 -0.01 0.11 -0.04 2.09 1.96 1xblA9 GLU 55 HB3 -0.12 0.14 0.30 -0.04 1.99 2.28 1xblA9 GLU 55 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.21 1xblA9 GLU 55 HG3 -0.11 -0.06 -0.07 -0.04 2.34 2.06 1xblA9 VAL 56 H -0.08 0.72 0.15 -0.55 8.24 8.48 1xblA9 VAL 56 HA -0.03 -0.08 0.14 -0.75 4.13 3.40 1xblA9 VAL 56 HB -0.08 0.08 0.10 -0.04 2.12 2.18 1xblA9 VAL 56 HG13 -0.01 -0.04 -0.27 -0.04 0.97 0.60 1xblA9 VAL 56 HG23 -0.09 0.03 0.03 -0.04 0.95 0.88 1xblA9 LEU 57 H 0.01 0.69 0.06 -0.55 8.37 8.58 1xblA9 LEU 57 HA 0.05 -0.02 0.45 -0.75 4.35 4.08 1xblA9 LEU 57 HB2 0.09 0.16 0.02 -0.04 1.64 1.87 1xblA9 LEU 57 HB3 0.08 -0.07 0.10 -0.04 1.64 1.71 1xblA9 LEU 57 HG 0.10 0.04 0.13 -0.04 1.64 1.86 1xblA9 LEU 57 HD13 0.18 -0.05 -0.01 -0.04 0.93 1.01 1xblA9 LEU 57 HD23 0.10 -0.05 -0.05 -0.04 0.89 0.85 1xblA9 THR 58 H -0.01 0.48 -0.77 -0.55 8.28 7.44 1xblA9 THR 58 HA 0.02 0.04 0.75 -0.75 4.39 4.45 1xblA9 THR 58 HB 0.03 -0.14 0.22 -0.04 4.32 4.39 1xblA9 THR 58 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.21 1xblA9 ASP 59 H -0.01 0.59 -0.19 -0.55 8.40 8.24 1xblA9 ASP 59 HA -0.02 0.10 0.78 -0.75 4.63 4.73 1xblA9 ASP 59 HB2 -0.06 0.18 -0.07 -0.04 2.71 2.72 1xblA9 ASP 59 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 1xblA9 SER 60 H -0.00 0.25 0.04 -0.55 8.46 8.20 1xblA9 SER 60 HA 0.02 0.06 0.36 -0.75 4.49 4.18 1xblA9 SER 60 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1xblA9 SER 60 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1xblA9 GLN 61 H -0.00 0.06 -0.55 -0.55 8.47 7.43 1xblA9 GLN 61 HA 0.01 0.10 0.38 -0.75 4.36 4.10 1xblA9 GLN 61 HB2 -0.00 0.04 0.07 -0.04 2.15 2.21 1xblA9 GLN 61 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1xblA9 GLN 61 HG2 -0.00 -0.00 -0.09 -0.04 2.40 2.26 1xblA9 GLN 61 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 1xblA9 GLN 61 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1xblA9 GLN 61 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1xblA9 LYS 62 H 0.00 0.13 0.03 -0.55 8.42 8.04 1xblA9 LYS 62 HA 0.04 0.08 0.49 -0.75 4.32 4.18 1xblA9 LYS 62 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 1xblA9 LYS 62 HB3 0.03 0.02 -0.00 -0.04 1.79 1.80 1xblA9 LYS 62 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1xblA9 LYS 62 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xblA9 LYS 62 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 1xblA9 LYS 62 HD3 -0.03 0.03 0.01 -0.04 1.68 1.64 1xblA9 LYS 62 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1xblA9 LYS 62 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1xblA9 ARG 63 H 0.03 0.63 -0.13 -0.55 8.46 8.43 1xblA9 ARG 63 HA 0.09 -0.01 0.18 -0.75 4.34 3.84 1xblA9 ARG 63 HB2 0.03 0.32 -0.09 -0.04 1.90 2.13 1xblA9 ARG 63 HB3 0.03 -0.08 -0.05 -0.04 1.80 1.67 1xblA9 ARG 63 HG2 0.06 -0.03 -0.09 -0.04 1.67 1.58 1xblA9 ARG 63 HG3 0.04 0.02 -0.09 -0.04 1.67 1.59 1xblA9 ARG 63 HD2 0.04 0.01 -0.31 -0.04 3.22 2.91 1xblA9 ARG 63 HD3 0.07 -0.07 -0.12 -0.04 3.22 3.06 1xblA9 ALA 64 H 0.04 0.61 -0.23 -0.55 8.40 8.27 1xblA9 ALA 64 HA 0.04 0.01 0.44 -0.75 4.34 4.07 1xblA9 ALA 64 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1xblA9 ALA 65 H 0.04 0.45 -0.10 -0.55 8.40 8.25 1xblA9 ALA 65 HA 0.02 0.02 0.25 -0.75 4.34 3.87 1xblA9 ALA 65 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1xblA9 TYR 66 H 0.16 0.75 -0.28 -0.55 8.29 8.36 1xblA9 TYR 66 HA 0.03 -0.22 0.26 -0.75 4.56 3.87 1xblA9 TYR 66 HB2 0.04 0.12 -0.02 -0.04 3.06 3.16 1xblA9 TYR 66 HB3 0.05 0.06 -0.04 -0.04 2.98 3.02 1xblA9 TYR 66 HD2 0.04 0.08 -0.11 -0.04 7.15 7.12 1xblA9 TYR 66 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 1xblA9 ASP 67 H 0.11 0.64 -0.12 -0.55 8.40 8.48 1xblA9 ASP 67 HA 0.06 -0.02 0.50 -0.75 4.63 4.42 1xblA9 ASP 67 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1xblA9 ASP 67 HB3 0.03 0.10 0.23 -0.04 2.70 3.02 1xblA9 GLN 68 H -0.00 0.67 -0.12 -0.55 8.47 8.47 1xblA9 GLN 68 HA -0.08 0.00 0.21 -0.75 4.36 3.74 1xblA9 GLN 68 HB2 0.02 0.14 0.15 -0.04 2.15 2.42 1xblA9 GLN 68 HB3 0.10 -0.06 -0.03 -0.04 2.02 1.98 1xblA9 GLN 68 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 1xblA9 GLN 68 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 1xblA9 GLN 68 HE21 0.05 -0.01 -0.05 -0.04 6.97 6.91 1xblA9 GLN 68 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 1xblA9 TYR 69 H -0.07 0.41 -0.15 -0.55 8.29 7.92 1xblA9 TYR 69 HA -0.12 0.23 0.81 -0.75 4.56 4.72 1xblA9 TYR 69 HB2 -0.30 0.01 0.11 -0.04 3.06 2.84 1xblA9 TYR 69 HB3 -0.37 -0.19 0.13 -0.04 2.98 2.51 1xblA9 TYR 69 HD2 -0.10 -0.01 -0.03 -0.04 7.15 6.97 1xblA9 TYR 69 HE2 0.14 0.01 -0.00 -0.04 6.85 6.95 1xblA9 GLY 70 H -0.24 0.53 -0.09 -0.55 8.43 8.08 1xblA9 GLY 70 HA2 -0.64 0.13 0.37 -0.51 4.01 3.36 1xblA9 GLY 70 HA3 -0.25 0.01 0.33 -0.51 4.01 3.59 1xblA9 HIS 71 H -0.54 0.02 -0.39 -0.55 8.41 6.96 1xblA9 HIS 71 HA -0.23 0.11 0.37 -0.75 4.63 4.13 1xblA9 HIS 71 HB2 -0.10 0.27 -0.04 -0.04 3.26 3.35 1xblA9 HIS 71 HB3 -0.13 -0.24 0.04 -0.04 3.20 2.83 1xblA9 HIS 71 HD2 0.10 0.08 0.10 -0.04 6.97 7.20 1xblA9 HIS 71 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.71 1xblA9 ALA 72 H -0.11 0.01 0.07 -0.55 8.40 7.82 1xblA9 ALA 72 HA -0.07 0.16 0.52 -0.75 4.34 4.20 1xblA9 ALA 72 HB3 -0.12 0.04 -0.16 -0.04 1.41 1.13 1xblA9 ALA 73 H -0.27 -0.01 0.12 -0.55 8.40 7.69 1xblA9 ALA 73 HA -0.68 0.07 0.31 -0.75 4.34 3.29 1xblA9 ALA 73 HB3 -0.03 0.06 0.02 -0.04 1.41 1.43 1xblA9 PHE 74 H -1.20 -0.03 -0.32 -0.55 8.34 6.24 1xblA9 PHE 74 HA -0.04 -0.01 0.17 -0.75 4.62 3.99 1xblA9 PHE 74 HB2 -0.12 0.10 0.11 -0.04 3.15 3.19 1xblA9 PHE 74 HB3 -0.08 0.00 0.10 -0.04 3.06 3.05 1xblA9 PHE 74 HD2 -0.22 0.05 -0.09 -0.04 7.28 6.98 1xblA9 PHE 74 HE2 -0.61 0.05 -0.02 -0.04 7.38 6.76 1xblA9 PHE 74 HZ -0.25 0.06 0.01 -0.04 7.32 7.10 1xblA9 GLU 75 H -0.05 0.42 -0.26 -0.55 8.60 8.16 1xblA9 GLU 75 HA 0.01 0.13 0.36 -0.75 4.29 4.03 1xblA9 GLU 75 HB2 -0.03 0.22 0.08 -0.04 2.09 2.32 1xblA9 GLU 75 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 1xblA9 GLU 75 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 1xblA9 GLU 75 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1xblA9 GLN 76 H 0.06 0.39 -0.85 -0.55 8.47 7.52 1xblA9 GLN 76 HA 0.04 -0.00 0.05 -0.75 4.36 3.69 1xblA9 GLN 76 HB2 0.03 0.03 -0.05 -0.04 2.15 2.12 1xblA9 GLN 76 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 1xblA9 GLN 76 HG2 0.06 0.31 0.04 -0.04 2.40 2.77 1xblA9 GLN 76 HG3 0.03 -0.02 0.01 -0.04 2.39 2.36 1xblA9 GLN 76 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1xblA9 GLN 76 HE22 0.01 0.01 0.00 -0.04 7.69 7.67