============================================================================= 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 -0.509 7.166 -0.782 -99.200 -91.000 TYR 6 0.840 6.337 5.938 -2.619 -99.200 -91.000 TYR 24 0.840 -1.956 -5.702 -1.521 -99.200 -91.000 TYR 31 0.840 -2.687 -6.705 7.318 -99.200 -91.000 HIS 32 0.900 -2.631 -13.985 6.265 -99.200 -91.000 PHE 46 1.000 -7.087 -5.598 1.911 -99.200 -91.000 TYR 53 0.840 -0.806 -3.871 -4.540 -99.200 -91.000 TYR 65 0.840 2.840 10.963 -1.165 -99.200 -91.000 TYR 68 0.840 1.745 20.580 -8.708 -99.200 -91.000 HIS 70 0.900 -6.292 20.243 -5.598 -99.200 -91.000 PHE 73 1.000 7.564 21.194 -4.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA18 ALA 2 HA -0.02 -0.09 0.19 -0.75 4.34 3.67 1xblA18 ALA 2 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1xblA18 LYS 3 H -0.02 0.28 0.14 -0.55 8.42 8.27 1xblA18 LYS 3 HA -0.01 0.12 0.29 -0.75 4.32 3.97 1xblA18 LYS 3 HB2 0.01 0.10 0.00 -0.04 1.87 1.94 1xblA18 LYS 3 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.65 1xblA18 LYS 3 HG2 0.02 -0.05 0.13 -0.04 1.46 1.52 1xblA18 LYS 3 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 1xblA18 LYS 3 HD2 0.05 0.15 -0.14 -0.04 1.69 1.72 1xblA18 LYS 3 HD3 0.04 0.00 0.04 -0.04 1.68 1.73 1xblA18 LYS 3 HE2 0.04 -0.07 -0.07 -0.04 2.99 2.86 1xblA18 LYS 3 HE3 0.08 0.06 -0.02 -0.04 2.99 3.07 1xblA18 GLN 4 H 0.00 0.18 0.07 -0.55 8.47 8.17 1xblA18 GLN 4 HA -0.14 0.05 0.54 -0.75 4.36 4.05 1xblA18 GLN 4 HB2 0.06 0.03 0.08 -0.04 2.15 2.28 1xblA18 GLN 4 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1xblA18 GLN 4 HG2 0.09 0.01 0.15 -0.04 2.40 2.61 1xblA18 GLN 4 HG3 0.08 0.06 0.07 -0.04 2.39 2.55 1xblA18 GLN 4 HE21 0.03 0.05 0.05 -0.04 6.97 7.06 1xblA18 GLN 4 HE22 0.02 0.01 0.04 -0.04 7.69 7.73 1xblA18 ASP 5 H -0.32 0.33 0.40 -0.55 8.40 8.26 1xblA18 ASP 5 HA -0.24 0.15 0.60 -0.75 4.63 4.38 1xblA18 ASP 5 HB2 0.01 0.14 -0.13 -0.04 2.71 2.69 1xblA18 ASP 5 HB3 -0.09 0.15 0.02 -0.04 2.70 2.74 1xblA18 TYR 6 H -0.12 -0.10 0.23 -0.55 8.29 7.75 1xblA18 TYR 6 HA -0.20 0.18 0.50 -0.75 4.56 4.29 1xblA18 TYR 6 HB2 -0.77 0.03 0.01 -0.04 3.06 2.30 1xblA18 TYR 6 HB3 -0.39 0.04 0.10 -0.04 2.98 2.68 1xblA18 TYR 6 HD2 -0.49 -0.02 0.02 -0.04 7.15 6.62 1xblA18 TYR 6 HE2 -0.14 -0.02 -0.07 -0.04 6.85 6.58 1xblA18 TYR 7 H 0.23 -0.05 0.23 -0.55 8.29 8.15 1xblA18 TYR 7 HA 0.07 0.18 0.28 -0.75 4.56 4.33 1xblA18 TYR 7 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 1xblA18 TYR 7 HB3 0.06 0.22 -0.17 -0.04 2.98 3.04 1xblA18 TYR 7 HD2 0.09 -0.10 0.01 -0.04 7.15 7.10 1xblA18 TYR 7 HE2 0.23 -0.01 -0.03 -0.04 6.85 7.00 1xblA18 GLU 8 H 0.13 -0.03 0.03 -0.55 8.60 8.18 1xblA18 GLU 8 HA 0.08 0.13 0.79 -0.75 4.29 4.53 1xblA18 GLU 8 HB2 0.07 -0.05 0.10 -0.04 2.09 2.16 1xblA18 GLU 8 HB3 0.04 0.10 -0.07 -0.04 1.99 2.01 1xblA18 GLU 8 HG2 0.04 0.05 0.08 -0.04 2.34 2.47 1xblA18 GLU 8 HG3 0.05 0.00 0.00 -0.04 2.34 2.35 1xblA18 ILE 9 H 0.04 -0.18 -0.47 -0.55 8.25 7.08 1xblA18 ILE 9 HA 0.01 0.14 0.47 -0.75 4.18 4.05 1xblA18 ILE 9 HB 0.04 0.07 -0.02 -0.04 1.89 1.93 1xblA18 ILE 9 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.41 1xblA18 ILE 9 HG13 -0.05 -0.26 -0.26 -0.04 1.21 0.60 1xblA18 ILE 9 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1xblA18 ILE 9 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 1xblA18 LEU 10 H 0.06 0.40 -0.16 -0.55 8.37 8.13 1xblA18 LEU 10 HA 0.05 0.09 0.50 -0.75 4.35 4.25 1xblA18 LEU 10 HB2 0.09 0.03 0.09 -0.04 1.64 1.80 1xblA18 LEU 10 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.60 1xblA18 LEU 10 HG 0.07 -0.02 -0.05 -0.04 1.64 1.60 1xblA18 LEU 10 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.82 1xblA18 LEU 10 HD23 0.14 0.01 -0.01 -0.04 0.89 1.00 1xblA18 GLY 11 H 0.08 0.22 -0.41 -0.55 8.43 7.77 1xblA18 GLY 11 HA2 0.05 -0.01 0.33 -0.51 4.01 3.87 1xblA18 GLY 11 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 1xblA18 VAL 12 H 0.10 0.56 0.25 -0.55 8.24 8.59 1xblA18 VAL 12 HA 0.06 0.09 0.64 -0.75 4.13 4.17 1xblA18 VAL 12 HB 0.08 0.21 -0.69 -0.04 2.12 1.68 1xblA18 VAL 12 HG13 0.15 0.04 -0.15 -0.04 0.97 0.96 1xblA18 VAL 12 HG23 0.08 -0.03 -0.04 -0.04 0.95 0.92 1xblA18 SER 13 H 0.06 0.10 0.11 -0.55 8.46 8.18 1xblA18 SER 13 HA 0.02 0.12 0.33 -0.75 4.49 4.20 1xblA18 SER 13 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1xblA18 SER 13 HB3 0.01 -0.06 -0.09 -0.04 3.93 3.75 1xblA18 LYS 14 H -0.06 0.17 0.14 -0.55 8.42 8.11 1xblA18 LYS 14 HA -0.35 0.02 0.24 -0.75 4.32 3.47 1xblA18 LYS 14 HB2 -0.14 -0.00 0.08 -0.04 1.87 1.76 1xblA18 LYS 14 HB3 -0.30 0.06 0.06 -0.04 1.79 1.58 1xblA18 LYS 14 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.37 1xblA18 LYS 14 HG3 -0.05 -0.02 0.09 -0.04 1.46 1.43 1xblA18 LYS 14 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1xblA18 LYS 14 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 1xblA18 LYS 14 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1xblA18 LYS 14 HE3 -0.03 0.04 0.02 -0.04 2.99 2.97 1xblA18 THR 15 H -0.11 -0.02 -0.55 -0.55 8.28 7.04 1xblA18 THR 15 HA -0.03 0.18 0.29 -0.75 4.39 4.08 1xblA18 THR 15 HB 0.00 0.04 0.16 -0.04 4.32 4.48 1xblA18 THR 15 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 1xblA18 ALA 16 H 0.11 0.52 -0.15 -0.55 8.40 8.33 1xblA18 ALA 16 HA 0.05 -0.02 0.46 -0.75 4.34 4.07 1xblA18 ALA 16 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 1xblA18 GLU 17 H 0.04 0.06 0.18 -0.55 8.60 8.35 1xblA18 GLU 17 HA 0.03 0.18 0.53 -0.75 4.29 4.29 1xblA18 GLU 17 HB2 0.03 0.09 0.20 -0.04 2.09 2.37 1xblA18 GLU 17 HB3 0.03 -0.14 0.11 -0.04 1.99 1.95 1xblA18 GLU 17 HG2 0.02 -0.14 0.08 -0.04 2.34 2.25 1xblA18 GLU 17 HG3 0.02 0.11 0.13 -0.04 2.34 2.55 1xblA18 GLU 18 H 0.02 0.25 0.21 -0.55 8.60 8.53 1xblA18 GLU 18 HA 0.02 0.14 0.34 -0.75 4.29 4.03 1xblA18 GLU 18 HB2 -0.01 0.10 0.20 -0.04 2.09 2.33 1xblA18 GLU 18 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1xblA18 GLU 18 HG2 -0.10 -0.07 -0.01 -0.04 2.34 2.11 1xblA18 GLU 18 HG3 -0.08 0.16 -0.02 -0.04 2.34 2.36 1xblA18 ARG 19 H 0.01 0.10 -0.18 -0.55 8.46 7.84 1xblA18 ARG 19 HA 0.02 0.11 0.40 -0.75 4.34 4.11 1xblA18 ARG 19 HB2 0.01 0.00 0.09 -0.04 1.90 1.97 1xblA18 ARG 19 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1xblA18 ARG 19 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1xblA18 ARG 19 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1xblA18 ARG 19 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1xblA18 ARG 19 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1xblA18 GLU 20 H 0.04 0.29 -0.46 -0.55 8.60 7.93 1xblA18 GLU 20 HA 0.05 0.11 0.67 -0.75 4.29 4.37 1xblA18 GLU 20 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 1xblA18 GLU 20 HB3 0.06 0.05 0.10 -0.04 1.99 2.15 1xblA18 GLU 20 HG2 0.06 0.01 -0.11 -0.04 2.34 2.26 1xblA18 GLU 20 HG3 0.04 0.02 0.08 -0.04 2.34 2.45 1xblA18 ILE 21 H 0.08 0.52 -0.03 -0.55 8.25 8.27 1xblA18 ILE 21 HA 0.14 -0.00 0.40 -0.75 4.18 3.97 1xblA18 ILE 21 HB 0.08 0.09 0.15 -0.04 1.89 2.17 1xblA18 ILE 21 HG12 0.10 0.10 -0.36 -0.04 1.49 1.29 1xblA18 ILE 21 HG13 0.08 0.06 -0.12 -0.04 1.21 1.19 1xblA18 ILE 21 HG23 0.24 -0.00 -0.06 -0.04 0.93 1.07 1xblA18 ILE 21 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.86 1xblA18 ARG 22 H 0.12 0.58 -0.34 -0.55 8.46 8.26 1xblA18 ARG 22 HA 0.28 0.01 0.41 -0.75 4.34 4.29 1xblA18 ARG 22 HB2 0.07 0.12 0.11 -0.04 1.90 2.16 1xblA18 ARG 22 HB3 0.08 0.03 -0.02 -0.04 1.80 1.85 1xblA18 ARG 22 HG2 0.06 -0.01 0.01 -0.04 1.67 1.69 1xblA18 ARG 22 HG3 0.13 -0.03 0.03 -0.04 1.67 1.76 1xblA18 ARG 22 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.18 1xblA18 ARG 22 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1xblA18 LYS 23 H 0.09 0.24 -0.25 -0.55 8.42 7.94 1xblA18 LYS 23 HA 0.06 0.01 0.40 -0.75 4.32 4.03 1xblA18 LYS 23 HB2 0.05 0.08 0.22 -0.04 1.87 2.18 1xblA18 LYS 23 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 1xblA18 LYS 23 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 1xblA18 LYS 23 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 1xblA18 LYS 23 HD2 0.05 -0.09 0.00 -0.04 1.69 1.61 1xblA18 LYS 23 HD3 0.05 0.14 0.21 -0.04 1.68 2.04 1xblA18 LYS 23 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1xblA18 LYS 23 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1xblA18 ALA 24 H 0.09 0.57 -0.10 -0.55 8.40 8.42 1xblA18 ALA 24 HA 0.05 0.06 0.42 -0.75 4.34 4.11 1xblA18 ALA 24 HB3 0.10 0.06 0.04 -0.04 1.41 1.57 1xblA18 TYR 25 H 0.17 0.68 -0.04 -0.55 8.29 8.55 1xblA18 TYR 25 HA -0.12 -0.01 0.32 -0.75 4.56 4.00 1xblA18 TYR 25 HB2 -0.52 0.03 0.13 -0.04 3.06 2.65 1xblA18 TYR 25 HB3 -0.27 0.09 0.16 -0.04 2.98 2.92 1xblA18 TYR 25 HD2 -0.46 0.03 -0.14 -0.04 7.15 6.54 1xblA18 TYR 25 HE2 -0.15 -0.02 -0.14 -0.04 6.85 6.50 1xblA18 LYS 26 H 0.14 0.64 -0.14 -0.55 8.42 8.51 1xblA18 LYS 26 HA 0.05 -0.02 0.41 -0.75 4.32 4.01 1xblA18 LYS 26 HB2 0.11 0.06 0.12 -0.04 1.87 2.12 1xblA18 LYS 26 HB3 0.04 0.06 0.14 -0.04 1.79 1.99 1xblA18 LYS 26 HG2 0.05 -0.04 0.04 -0.04 1.46 1.46 1xblA18 LYS 26 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 1xblA18 LYS 26 HD2 -0.05 -0.00 -0.24 -0.04 1.69 1.35 1xblA18 LYS 26 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1xblA18 LYS 26 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1xblA18 LYS 26 HE3 -0.01 0.08 -0.09 -0.04 2.99 2.93 1xblA18 ARG 27 H 0.00 0.72 -0.04 -0.55 8.46 8.59 1xblA18 ARG 27 HA -0.08 -0.01 0.44 -0.75 4.34 3.93 1xblA18 ARG 27 HB2 -0.01 0.00 0.15 -0.04 1.90 2.00 1xblA18 ARG 27 HB3 -0.01 0.13 0.21 -0.04 1.80 2.09 1xblA18 ARG 27 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1xblA18 ARG 27 HG3 -0.04 -0.01 -0.13 -0.04 1.67 1.45 1xblA18 ARG 27 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 1xblA18 ARG 27 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.13 1xblA18 LEU 28 H -0.04 0.79 -0.04 -0.55 8.37 8.54 1xblA18 LEU 28 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 1xblA18 LEU 28 HB2 -0.05 0.15 0.18 -0.04 1.64 1.88 1xblA18 LEU 28 HB3 0.10 -0.08 0.02 -0.04 1.64 1.64 1xblA18 LEU 28 HG 0.04 0.01 0.07 -0.04 1.64 1.72 1xblA18 LEU 28 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 1xblA18 LEU 28 HD23 0.13 -0.04 0.05 -0.04 0.89 0.99 1xblA18 ALA 29 H -0.19 0.71 -0.06 -0.55 8.40 8.31 1xblA18 ALA 29 HA -0.40 -0.07 0.40 -0.75 4.34 3.51 1xblA18 ALA 29 HB3 -0.18 0.01 0.14 -0.04 1.41 1.34 1xblA18 MET 30 H -0.28 0.53 -0.28 -0.55 8.47 7.89 1xblA18 MET 30 HA -1.22 0.01 0.50 -0.75 4.52 3.06 1xblA18 MET 30 HB2 -0.24 0.09 0.14 -0.04 2.15 2.10 1xblA18 MET 30 HB3 -0.35 -0.06 0.11 -0.04 2.03 1.69 1xblA18 MET 30 HG2 -0.57 -0.04 -0.01 -0.04 2.63 1.97 1xblA18 MET 30 HG3 -0.27 0.04 0.00 -0.04 2.56 2.29 1xblA18 MET 30 HE3 -0.12 -0.01 0.00 -0.04 2.10 1.94 1xblA18 LYS 31 H -0.29 0.37 -0.30 -0.55 8.42 7.65 1xblA18 LYS 31 HA -0.11 0.03 0.57 -0.75 4.32 4.07 1xblA18 LYS 31 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1xblA18 LYS 31 HB3 -0.02 0.08 0.33 -0.04 1.79 2.13 1xblA18 LYS 31 HG2 0.08 -0.00 -0.10 -0.04 1.46 1.40 1xblA18 LYS 31 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1xblA18 LYS 31 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1xblA18 LYS 31 HD3 0.09 0.01 0.05 -0.04 1.68 1.79 1xblA18 LYS 31 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 1xblA18 LYS 31 HE3 0.11 -0.02 -0.00 -0.04 2.99 3.03 1xblA18 TYR 32 H -0.30 0.33 0.14 -0.55 8.29 7.91 1xblA18 TYR 32 HA 0.00 0.06 0.30 -0.75 4.56 4.17 1xblA18 TYR 32 HB2 -0.00 -0.05 0.04 -0.04 3.06 3.01 1xblA18 TYR 32 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.98 1xblA18 TYR 32 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.98 1xblA18 TYR 32 HE2 -0.07 -0.09 -0.17 -0.04 6.85 6.48 1xblA18 HIS 33 H -0.87 0.14 -0.24 -0.55 8.41 6.89 1xblA18 HIS 33 HA -0.45 0.03 0.34 -0.75 4.63 3.80 1xblA18 HIS 33 HB2 -0.30 -0.04 -0.37 -0.04 3.26 2.52 1xblA18 HIS 33 HB3 -0.17 0.07 -0.22 -0.04 3.20 2.83 1xblA18 HIS 33 HD2 -0.10 0.01 -0.03 -0.04 6.97 6.81 1xblA18 HIS 33 HE1 -0.11 -0.10 -0.10 -0.04 7.75 7.39 1xblA18 PRO 34 HA -0.05 0.20 0.68 -0.51 4.44 4.77 1xblA18 PRO 34 HB2 -0.06 -0.22 0.01 -0.04 2.28 1.97 1xblA18 PRO 34 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 1xblA18 PRO 34 HG2 -0.10 -0.16 0.11 -0.04 2.03 1.83 1xblA18 PRO 34 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1xblA18 PRO 34 HD2 -0.14 0.10 0.15 -0.04 3.68 3.75 1xblA18 PRO 34 HD3 0.13 0.12 -0.04 -0.04 3.65 3.82 1xblA18 ASP 35 H -0.18 0.03 0.00 -0.55 8.40 7.71 1xblA18 ASP 35 HA -0.17 -0.13 0.34 -0.75 4.63 3.92 1xblA18 ASP 35 HB2 -0.48 0.20 0.01 -0.04 2.71 2.40 1xblA18 ASP 35 HB3 -0.21 -0.01 0.03 -0.04 2.70 2.48 1xblA18 ARG 36 H -0.09 0.03 0.01 -0.55 8.46 7.85 1xblA18 ARG 36 HA -0.05 -0.08 0.22 -0.75 4.34 3.68 1xblA18 ARG 36 HB2 -0.04 -0.03 0.17 -0.04 1.90 1.96 1xblA18 ARG 36 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.74 1xblA18 ARG 36 HG2 -0.07 -0.06 -0.41 -0.04 1.67 1.09 1xblA18 ARG 36 HG3 -0.06 0.25 0.20 -0.04 1.67 2.02 1xblA18 ARG 36 HD2 -0.03 -0.05 0.06 -0.04 3.22 3.15 1xblA18 ARG 36 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.09 1xblA18 ASN 37 H -0.05 0.01 -0.37 -0.55 8.53 7.57 1xblA18 ASN 37 HA -0.03 0.16 0.71 -0.75 4.76 4.85 1xblA18 ASN 37 HB2 -0.06 0.21 -0.30 -0.04 2.88 2.69 1xblA18 ASN 37 HB3 -0.02 -0.04 0.16 -0.04 2.79 2.84 1xblA18 ASN 37 HD21 -0.01 -0.09 -0.13 -0.04 7.03 6.77 1xblA18 ASN 37 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1xblA18 GLN 38 H -0.02 0.20 -0.11 -0.55 8.47 8.00 1xblA18 GLN 38 HA -0.01 0.02 0.32 -0.75 4.36 3.94 1xblA18 GLN 38 HB2 -0.01 0.07 -0.07 -0.04 2.15 2.10 1xblA18 GLN 38 HB3 -0.00 0.20 -0.13 -0.04 2.02 2.05 1xblA18 GLN 38 HG2 0.00 -0.21 0.02 -0.04 2.40 2.16 1xblA18 GLN 38 HG3 -0.00 0.04 0.01 -0.04 2.39 2.39 1xblA18 GLN 38 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1xblA18 GLN 38 HE22 0.00 0.04 0.01 -0.04 7.69 7.69 1xblA18 GLY 39 H -0.01 0.14 -0.03 -0.55 8.43 7.98 1xblA18 GLY 39 HA2 0.00 0.15 0.55 -0.51 4.01 4.20 1xblA18 GLY 39 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1xblA18 ASP 40 H 0.00 0.63 -0.60 -0.55 8.40 7.89 1xblA18 ASP 40 HA 0.01 0.19 0.76 -0.75 4.63 4.84 1xblA18 ASP 40 HB2 0.00 0.06 0.05 -0.04 2.71 2.79 1xblA18 ASP 40 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1xblA18 LYS 41 H 0.01 0.20 0.14 -0.55 8.42 8.21 1xblA18 LYS 41 HA 0.02 0.10 0.29 -0.75 4.32 3.97 1xblA18 LYS 41 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 1xblA18 LYS 41 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1xblA18 LYS 41 HG2 0.01 0.04 0.05 -0.04 1.46 1.51 1xblA18 LYS 41 HG3 0.01 -0.01 0.09 -0.04 1.46 1.50 1xblA18 LYS 41 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1xblA18 LYS 41 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1xblA18 LYS 41 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1xblA18 LYS 41 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1xblA18 GLU 42 H 0.00 0.04 -0.31 -0.55 8.60 7.79 1xblA18 GLU 42 HA -0.01 0.13 0.52 -0.75 4.29 4.17 1xblA18 GLU 42 HB2 -0.01 0.10 0.01 -0.04 2.09 2.14 1xblA18 GLU 42 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 1xblA18 GLU 42 HG2 0.00 0.05 0.04 -0.04 2.34 2.38 1xblA18 GLU 42 HG3 0.00 -0.17 0.06 -0.04 2.34 2.19 1xblA18 ALA 43 H 0.00 0.11 0.01 -0.55 8.40 7.98 1xblA18 ALA 43 HA -0.01 0.09 0.46 -0.75 4.34 4.12 1xblA18 ALA 43 HB3 0.02 0.05 0.18 -0.04 1.41 1.63 1xblA18 GLU 44 H 0.02 0.47 -0.30 -0.55 8.60 8.24 1xblA18 GLU 44 HA 0.10 0.04 0.39 -0.75 4.29 4.07 1xblA18 GLU 44 HB2 0.04 0.06 -0.07 -0.04 2.09 2.08 1xblA18 GLU 44 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1xblA18 GLU 44 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.23 1xblA18 GLU 44 HG3 0.10 -0.02 -0.01 -0.04 2.34 2.37 1xblA18 ALA 45 H 0.02 0.64 -0.08 -0.55 8.40 8.43 1xblA18 ALA 45 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1xblA18 ALA 45 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 1xblA18 LYS 46 H -0.03 0.66 -0.22 -0.55 8.42 8.28 1xblA18 LYS 46 HA -0.11 -0.01 0.40 -0.75 4.32 3.85 1xblA18 LYS 46 HB2 -0.10 0.08 0.12 -0.04 1.87 1.93 1xblA18 LYS 46 HB3 -0.23 0.16 0.10 -0.04 1.79 1.78 1xblA18 LYS 46 HG2 -0.35 -0.03 0.03 -0.04 1.46 1.07 1xblA18 LYS 46 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.28 1xblA18 LYS 46 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.46 1xblA18 LYS 46 HD3 -0.74 0.01 -0.04 -0.04 1.68 0.87 1xblA18 LYS 46 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.84 1xblA18 LYS 46 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xblA18 PHE 47 H 0.07 0.47 -0.28 -0.55 8.34 8.05 1xblA18 PHE 47 HA -0.17 0.05 0.67 -0.75 4.62 4.41 1xblA18 PHE 47 HB2 0.02 0.02 0.13 -0.04 3.15 3.27 1xblA18 PHE 47 HB3 -0.01 0.17 0.21 -0.04 3.06 3.39 1xblA18 PHE 47 HD2 0.01 0.02 0.02 -0.04 7.28 7.29 1xblA18 PHE 47 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 1xblA18 PHE 47 HZ 0.15 0.00 -0.02 -0.04 7.32 7.41 1xblA18 LYS 48 H 0.03 0.47 -0.09 -0.55 8.42 8.27 1xblA18 LYS 48 HA -0.19 -0.02 0.36 -0.75 4.32 3.72 1xblA18 LYS 48 HB2 -0.02 0.12 0.20 -0.04 1.87 2.13 1xblA18 LYS 48 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1xblA18 LYS 48 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1xblA18 LYS 48 HG3 0.04 0.16 -0.06 -0.04 1.46 1.56 1xblA18 LYS 48 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1xblA18 LYS 48 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1xblA18 LYS 48 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1xblA18 LYS 48 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 1xblA18 GLU 49 H -0.06 0.62 -0.17 -0.55 8.60 8.44 1xblA18 GLU 49 HA -0.01 -0.02 0.44 -0.75 4.29 3.94 1xblA18 GLU 49 HB2 -0.07 0.23 0.15 -0.04 2.09 2.35 1xblA18 GLU 49 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 1xblA18 GLU 49 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 1xblA18 GLU 49 HG3 -0.04 0.16 0.06 -0.04 2.34 2.47 1xblA18 ILE 50 H -0.09 0.37 -0.24 -0.55 8.25 7.74 1xblA18 ILE 50 HA -0.00 0.00 0.31 -0.75 4.18 3.73 1xblA18 ILE 50 HB -0.11 0.09 0.15 -0.04 1.89 1.98 1xblA18 ILE 50 HG12 -0.04 0.04 -0.00 -0.04 1.49 1.44 1xblA18 ILE 50 HG13 -0.10 0.17 0.17 -0.04 1.21 1.40 1xblA18 ILE 50 HG23 -0.09 -0.01 -0.01 -0.04 0.93 0.77 1xblA18 ILE 50 HD13 -0.05 -0.02 0.00 -0.04 0.88 0.77 1xblA18 LYS 51 H -0.25 0.71 -0.10 -0.55 8.42 8.23 1xblA18 LYS 51 HA 0.07 -0.00 0.42 -0.75 4.32 4.06 1xblA18 LYS 51 HB2 -0.77 0.01 0.05 -0.04 1.87 1.13 1xblA18 LYS 51 HB3 -0.34 0.07 0.12 -0.04 1.79 1.59 1xblA18 LYS 51 HG2 -0.12 -0.00 -0.15 -0.04 1.46 1.14 1xblA18 LYS 51 HG3 -0.07 -0.05 0.03 -0.04 1.46 1.34 1xblA18 LYS 51 HD2 -0.16 -0.00 -0.02 -0.04 1.69 1.47 1xblA18 LYS 51 HD3 -0.24 0.00 -0.05 -0.04 1.68 1.35 1xblA18 LYS 51 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1xblA18 LYS 51 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1xblA18 GLU 52 H -0.07 0.70 -0.13 -0.55 8.60 8.55 1xblA18 GLU 52 HA -0.09 0.02 0.57 -0.75 4.29 4.04 1xblA18 GLU 52 HB2 -0.03 0.09 0.13 -0.04 2.09 2.24 1xblA18 GLU 52 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1xblA18 GLU 52 HG2 -0.06 -0.05 0.07 -0.04 2.34 2.26 1xblA18 GLU 52 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 1xblA18 ALA 53 H -0.02 0.73 0.03 -0.55 8.40 8.59 1xblA18 ALA 53 HA -0.60 -0.06 0.43 -0.75 4.34 3.36 1xblA18 ALA 53 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1xblA18 TYR 54 H 0.09 0.75 -0.17 -0.55 8.29 8.40 1xblA18 TYR 54 HA -0.09 -0.04 0.34 -0.75 4.56 4.01 1xblA18 TYR 54 HB2 0.14 0.13 0.12 -0.04 3.06 3.41 1xblA18 TYR 54 HB3 -0.10 0.10 0.14 -0.04 2.98 3.08 1xblA18 TYR 54 HD2 -0.26 -0.00 -0.03 -0.04 7.15 6.82 1xblA18 TYR 54 HE2 -0.37 0.00 -0.19 -0.04 6.85 6.25 1xblA18 GLU 55 H -0.04 0.51 -0.26 -0.55 8.60 8.26 1xblA18 GLU 55 HA -0.16 -0.00 0.39 -0.75 4.29 3.76 1xblA18 GLU 55 HB2 -0.09 -0.04 0.13 -0.04 2.09 2.05 1xblA18 GLU 55 HB3 -0.10 0.18 0.31 -0.04 1.99 2.34 1xblA18 GLU 55 HG2 -0.15 0.02 0.01 -0.04 2.34 2.19 1xblA18 GLU 55 HG3 -0.11 -0.09 -0.13 -0.04 2.34 1.97 1xblA18 VAL 56 H -0.31 0.73 -0.09 -0.55 8.24 8.03 1xblA18 VAL 56 HA -0.21 -0.14 0.19 -0.75 4.13 3.22 1xblA18 VAL 56 HB -0.92 0.16 0.13 -0.04 2.12 1.44 1xblA18 VAL 56 HG13 -0.27 -0.06 -0.27 -0.04 0.97 0.32 1xblA18 VAL 56 HG23 -0.49 0.01 -0.00 -0.04 0.95 0.43 1xblA18 LEU 57 H -0.26 0.73 -0.07 -0.55 8.37 8.23 1xblA18 LEU 57 HA -0.11 0.01 0.41 -0.75 4.35 3.91 1xblA18 LEU 57 HB2 -0.08 0.07 0.06 -0.04 1.64 1.65 1xblA18 LEU 57 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 1xblA18 LEU 57 HG -0.25 0.18 -0.05 -0.04 1.64 1.48 1xblA18 LEU 57 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 1xblA18 LEU 57 HD23 -0.62 -0.05 -0.13 -0.04 0.89 0.05 1xblA18 THR 58 H -0.20 0.53 -0.26 -0.55 8.28 7.80 1xblA18 THR 58 HA -0.14 0.02 0.78 -0.75 4.39 4.30 1xblA18 THR 58 HB -0.24 -0.11 0.13 -0.04 4.32 4.07 1xblA18 THR 58 HG23 -0.50 -0.03 -0.02 -0.04 1.22 0.63 1xblA18 ASP 59 H -0.13 0.24 -0.32 -0.55 8.40 7.64 1xblA18 ASP 59 HA -0.07 0.05 0.63 -0.75 4.63 4.48 1xblA18 ASP 59 HB2 -0.11 0.18 0.03 -0.04 2.71 2.77 1xblA18 ASP 59 HB3 -0.08 -0.02 0.14 -0.04 2.70 2.70 1xblA18 SER 60 H -0.03 -0.20 0.16 -0.55 8.46 7.85 1xblA18 SER 60 HA 0.01 0.31 0.59 -0.75 4.49 4.65 1xblA18 SER 60 HB2 -0.01 0.14 -0.14 -0.04 3.95 3.89 1xblA18 SER 60 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1xblA18 GLN 61 H -0.01 0.08 0.18 -0.55 8.47 8.17 1xblA18 GLN 61 HA 0.01 0.15 0.42 -0.75 4.36 4.19 1xblA18 GLN 61 HB2 -0.01 0.09 0.14 -0.04 2.15 2.33 1xblA18 GLN 61 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 1xblA18 GLN 61 HG2 -0.01 -0.01 -0.20 -0.04 2.40 2.13 1xblA18 GLN 61 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 1xblA18 GLN 61 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.92 1xblA18 GLN 61 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1xblA18 LYS 62 H -0.01 0.05 -0.04 -0.55 8.42 7.86 1xblA18 LYS 62 HA 0.05 0.05 0.52 -0.75 4.32 4.18 1xblA18 LYS 62 HB2 -0.06 0.06 0.09 -0.04 1.87 1.93 1xblA18 LYS 62 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1xblA18 LYS 62 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1xblA18 LYS 62 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 1xblA18 LYS 62 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1xblA18 LYS 62 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.59 1xblA18 LYS 62 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1xblA18 LYS 62 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1xblA18 ARG 63 H 0.01 -0.08 -0.63 -0.55 8.46 7.20 1xblA18 ARG 63 HA 0.13 0.01 0.22 -0.75 4.34 3.95 1xblA18 ARG 63 HB2 -0.01 0.15 -0.23 -0.04 1.90 1.76 1xblA18 ARG 63 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 1xblA18 ARG 63 HG2 0.01 -0.13 -0.14 -0.04 1.67 1.38 1xblA18 ARG 63 HG3 0.03 0.24 0.09 -0.04 1.67 1.99 1xblA18 ARG 63 HD2 0.26 -0.07 -0.01 -0.04 3.22 3.35 1xblA18 ARG 63 HD3 0.31 -0.02 0.03 -0.04 3.22 3.50 1xblA18 ALA 64 H 0.11 0.28 -0.57 -0.55 8.40 7.67 1xblA18 ALA 64 HA 0.08 0.05 0.43 -0.75 4.34 4.16 1xblA18 ALA 64 HB3 0.06 0.06 0.01 -0.04 1.41 1.49 1xblA18 ALA 65 H 0.06 0.66 0.20 -0.55 8.40 8.77 1xblA18 ALA 65 HA 0.05 0.02 0.66 -0.75 4.34 4.31 1xblA18 ALA 65 HB3 -0.05 0.05 0.11 -0.04 1.41 1.47 1xblA18 TYR 66 H 0.16 0.48 0.17 -0.55 8.29 8.55 1xblA18 TYR 66 HA 0.08 0.04 0.30 -0.75 4.56 4.23 1xblA18 TYR 66 HB2 0.20 -0.03 0.09 -0.04 3.06 3.28 1xblA18 TYR 66 HB3 0.17 0.05 0.09 -0.04 2.98 3.26 1xblA18 TYR 66 HD2 0.17 -0.01 -0.14 -0.04 7.15 7.12 1xblA18 TYR 66 HE2 0.11 0.05 -0.12 -0.04 6.85 6.84 1xblA18 ASP 67 H 0.06 -0.03 -0.52 -0.55 8.40 7.36 1xblA18 ASP 67 HA -0.18 0.04 0.37 -0.75 4.63 4.11 1xblA18 ASP 67 HB2 0.05 0.04 -0.01 -0.04 2.71 2.75 1xblA18 ASP 67 HB3 -0.01 0.02 -0.07 -0.04 2.70 2.60 1xblA18 GLN 68 H -0.01 0.33 -0.18 -0.55 8.47 8.06 1xblA18 GLN 68 HA -0.21 0.09 0.53 -0.75 4.36 4.02 1xblA18 GLN 68 HB2 0.04 0.02 0.13 -0.04 2.15 2.31 1xblA18 GLN 68 HB3 0.20 -0.15 0.32 -0.04 2.02 2.35 1xblA18 GLN 68 HG2 0.31 -0.01 -0.02 -0.04 2.40 2.64 1xblA18 GLN 68 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 1xblA18 GLN 68 HE21 0.08 0.06 0.02 -0.04 6.97 7.09 1xblA18 GLN 68 HE22 0.10 -0.04 -0.01 -0.04 7.69 7.70 1xblA18 TYR 69 H 0.24 0.07 0.25 -0.55 8.29 8.30 1xblA18 TYR 69 HA 0.17 0.02 0.83 -0.75 4.56 4.83 1xblA18 TYR 69 HB2 0.20 -0.05 0.11 -0.04 3.06 3.27 1xblA18 TYR 69 HB3 0.43 0.14 -0.29 -0.04 2.98 3.22 1xblA18 TYR 69 HD2 0.06 0.03 0.05 -0.04 7.15 7.24 1xblA18 TYR 69 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1xblA18 GLY 70 H -0.03 0.70 -0.10 -0.55 8.43 8.46 1xblA18 GLY 70 HA2 -0.15 -0.08 0.38 -0.51 4.01 3.65 1xblA18 GLY 70 HA3 -0.01 0.08 0.13 -0.51 4.01 3.69 1xblA18 HIS 71 H -0.32 0.05 0.27 -0.55 8.41 7.87 1xblA18 HIS 71 HA -0.14 -0.02 0.36 -0.75 4.63 4.08 1xblA18 HIS 71 HB2 -0.05 -0.11 -0.23 -0.04 3.26 2.83 1xblA18 HIS 71 HB3 -0.03 0.12 0.08 -0.04 3.20 3.34 1xblA18 HIS 71 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1xblA18 HIS 71 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1xblA18 ALA 72 H -0.17 0.28 -0.03 -0.55 8.40 7.94 1xblA18 ALA 72 HA 0.26 -0.01 0.14 -0.75 4.34 3.98 1xblA18 ALA 72 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1xblA18 ALA 73 H 0.16 -0.08 -0.44 -0.55 8.40 7.50 1xblA18 ALA 73 HA 0.08 0.16 0.41 -0.75 4.34 4.24 1xblA18 ALA 73 HB3 0.04 0.02 -0.06 -0.04 1.41 1.38 1xblA18 PHE 74 H 0.47 0.19 0.12 -0.55 8.34 8.57 1xblA18 PHE 74 HA 0.02 0.11 0.87 -0.75 4.62 4.86 1xblA18 PHE 74 HB2 0.01 0.10 0.12 -0.04 3.15 3.33 1xblA18 PHE 74 HB3 0.01 0.08 0.14 -0.04 3.06 3.24 1xblA18 PHE 74 HD2 0.05 -0.02 0.04 -0.04 7.28 7.31 1xblA18 PHE 74 HE2 -0.03 -0.07 -0.02 -0.04 7.38 7.21 1xblA18 PHE 74 HZ -0.05 -0.04 0.01 -0.04 7.32 7.20 1xblA18 GLU 75 H 0.06 0.28 -0.06 -0.55 8.60 8.33 1xblA18 GLU 75 HA -0.21 0.11 0.17 -0.75 4.29 3.60 1xblA18 GLU 75 HB2 0.02 0.09 -0.04 -0.04 2.09 2.12 1xblA18 GLU 75 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.04 1xblA18 GLU 75 HG2 0.01 0.07 -0.07 -0.04 2.34 2.31 1xblA18 GLU 75 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 1xblA18 GLN 76 H 0.03 0.42 -0.02 -0.55 8.47 8.36 1xblA18 GLN 76 HA -0.01 0.18 0.09 -0.75 4.36 3.87 1xblA18 GLN 76 HB2 0.01 0.05 0.01 -0.04 2.15 2.19 1xblA18 GLN 76 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1xblA18 GLN 76 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 1xblA18 GLN 76 HG3 0.00 0.04 0.09 -0.04 2.39 2.48 1xblA18 GLN 76 HE21 0.01 0.02 0.01 -0.04 6.97 6.98 1xblA18 GLN 76 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67