============================================================================= 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 -1.070 7.326 0.216 -99.200 -91.000 TYR 6 0.840 7.325 7.036 1.306 -99.200 -91.000 TYR 24 0.840 -1.775 -5.640 -2.308 -99.200 -91.000 TYR 31 0.840 -3.570 -6.708 7.198 -99.200 -91.000 HIS 32 0.900 -4.547 -15.825 5.792 -99.200 -91.000 PHE 46 1.000 -6.474 -5.069 1.384 -99.200 -91.000 TYR 53 0.840 -0.896 -2.254 -5.723 -99.200 -91.000 TYR 65 0.840 3.621 14.224 -2.559 -99.200 -91.000 TYR 68 0.840 2.451 18.188 -11.385 -99.200 -91.000 HIS 70 0.900 6.418 20.439 -2.395 -99.200 -91.000 PHE 73 1.000 -6.733 24.185 -7.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA8 ALA 2 HA -0.05 -0.04 0.18 -0.75 4.34 3.68 1xblA8 ALA 2 HB3 -0.06 0.01 0.09 -0.04 1.41 1.40 1xblA8 LYS 3 H -0.05 0.06 0.03 -0.55 8.42 7.91 1xblA8 LYS 3 HA 0.07 0.02 0.35 -0.75 4.32 4.00 1xblA8 LYS 3 HB2 0.07 0.16 -0.03 -0.04 1.87 2.03 1xblA8 LYS 3 HB3 0.16 -0.04 -0.08 -0.04 1.79 1.78 1xblA8 LYS 3 HG2 0.13 -0.02 0.04 -0.04 1.46 1.56 1xblA8 LYS 3 HG3 0.14 -0.04 0.08 -0.04 1.46 1.60 1xblA8 LYS 3 HD2 0.02 0.14 0.14 -0.04 1.69 1.95 1xblA8 LYS 3 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1xblA8 LYS 3 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1xblA8 LYS 3 HE3 0.01 -0.03 -0.36 -0.04 2.99 2.57 1xblA8 GLN 4 H -0.24 0.18 0.05 -0.55 8.47 7.91 1xblA8 GLN 4 HA -0.37 0.06 0.25 -0.75 4.36 3.55 1xblA8 GLN 4 HB2 -0.91 0.03 0.14 -0.04 2.15 1.37 1xblA8 GLN 4 HB3 -2.06 0.00 0.19 -0.04 2.02 0.11 1xblA8 GLN 4 HG2 -0.46 0.02 0.02 -0.04 2.40 1.94 1xblA8 GLN 4 HG3 -0.15 0.00 -0.14 -0.04 2.39 2.06 1xblA8 GLN 4 HE21 0.13 0.01 -0.04 -0.04 6.97 7.03 1xblA8 GLN 4 HE22 0.14 -0.00 -0.03 -0.04 7.69 7.75 1xblA8 ASP 5 H -0.37 0.35 0.48 -0.55 8.40 8.31 1xblA8 ASP 5 HA -0.49 0.03 0.59 -0.75 4.63 4.00 1xblA8 ASP 5 HB2 -0.30 0.23 0.11 -0.04 2.71 2.72 1xblA8 ASP 5 HB3 -0.41 0.01 0.05 -0.04 2.70 2.31 1xblA8 TYR 6 H -0.47 0.02 0.30 -0.55 8.29 7.58 1xblA8 TYR 6 HA -0.15 0.15 0.47 -0.75 4.56 4.28 1xblA8 TYR 6 HB2 -0.03 0.06 -0.00 -0.04 3.06 3.04 1xblA8 TYR 6 HB3 -0.05 -0.04 0.21 -0.04 2.98 3.06 1xblA8 TYR 6 HD2 -0.08 -0.01 -0.07 -0.04 7.15 6.96 1xblA8 TYR 6 HE2 -0.07 -0.03 -0.08 -0.04 6.85 6.62 1xblA8 TYR 7 H -0.85 -0.09 0.25 -0.55 8.29 7.05 1xblA8 TYR 7 HA 0.05 0.19 0.70 -0.75 4.56 4.74 1xblA8 TYR 7 HB2 0.02 0.21 -0.03 -0.04 3.06 3.23 1xblA8 TYR 7 HB3 0.03 0.09 0.05 -0.04 2.98 3.12 1xblA8 TYR 7 HD2 0.02 0.09 -0.05 -0.04 7.15 7.17 1xblA8 TYR 7 HE2 -0.00 0.12 -0.01 -0.04 6.85 6.91 1xblA8 GLU 8 H -0.78 -0.02 0.14 -0.55 8.60 7.40 1xblA8 GLU 8 HA 0.05 0.17 0.52 -0.75 4.29 4.28 1xblA8 GLU 8 HB2 -0.34 -0.07 0.12 -0.04 2.09 1.76 1xblA8 GLU 8 HB3 -0.14 0.09 -0.06 -0.04 1.99 1.84 1xblA8 GLU 8 HG2 0.15 -0.02 0.01 -0.04 2.34 2.45 1xblA8 GLU 8 HG3 0.02 0.05 0.01 -0.04 2.34 2.37 1xblA8 ILE 9 H -0.17 -0.17 -0.53 -0.55 8.25 6.83 1xblA8 ILE 9 HA -0.03 0.13 0.37 -0.75 4.18 3.90 1xblA8 ILE 9 HB 0.02 0.05 -0.19 -0.04 1.89 1.73 1xblA8 ILE 9 HG12 -0.11 0.04 -0.11 -0.04 1.49 1.26 1xblA8 ILE 9 HG13 -0.22 -0.24 -0.27 -0.04 1.21 0.44 1xblA8 ILE 9 HG23 0.04 0.03 -0.23 -0.04 0.93 0.73 1xblA8 ILE 9 HD13 -0.10 0.04 -0.01 -0.04 0.88 0.76 1xblA8 LEU 10 H 0.06 0.13 -0.25 -0.55 8.37 7.77 1xblA8 LEU 10 HA 0.10 0.11 0.52 -0.75 4.35 4.32 1xblA8 LEU 10 HB2 0.11 -0.03 -0.10 -0.04 1.64 1.57 1xblA8 LEU 10 HB3 0.14 -0.02 -0.02 -0.04 1.64 1.71 1xblA8 LEU 10 HG 0.11 0.04 0.19 -0.04 1.64 1.93 1xblA8 LEU 10 HD13 0.13 -0.03 0.04 -0.04 0.93 1.03 1xblA8 LEU 10 HD23 0.13 -0.03 0.04 -0.04 0.89 1.00 1xblA8 GLY 11 H 0.06 0.32 -0.31 -0.55 8.43 7.96 1xblA8 GLY 11 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 1xblA8 GLY 11 HA3 0.05 0.11 0.55 -0.51 4.01 4.21 1xblA8 VAL 12 H 0.10 0.43 0.18 -0.55 8.24 8.40 1xblA8 VAL 12 HA 0.06 0.13 0.61 -0.75 4.13 4.18 1xblA8 VAL 12 HB 0.08 0.08 -0.23 -0.04 2.12 2.01 1xblA8 VAL 12 HG13 0.11 0.02 -0.02 -0.04 0.97 1.05 1xblA8 VAL 12 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 1xblA8 SER 13 H 0.05 0.07 0.08 -0.55 8.46 8.11 1xblA8 SER 13 HA 0.05 0.18 0.54 -0.75 4.49 4.50 1xblA8 SER 13 HB2 0.02 0.08 0.10 -0.04 3.95 4.10 1xblA8 SER 13 HB3 0.00 -0.05 0.01 -0.04 3.93 3.84 1xblA8 LYS 14 H -0.07 0.15 0.11 -0.55 8.42 8.06 1xblA8 LYS 14 HA -0.72 0.06 0.18 -0.75 4.32 3.08 1xblA8 LYS 14 HB2 -0.18 -0.08 0.17 -0.04 1.87 1.73 1xblA8 LYS 14 HB3 -0.44 0.09 0.01 -0.04 1.79 1.41 1xblA8 LYS 14 HG2 -0.20 0.05 0.03 -0.04 1.46 1.30 1xblA8 LYS 14 HG3 -0.07 -0.03 0.09 -0.04 1.46 1.41 1xblA8 LYS 14 HD2 -0.09 0.03 0.03 -0.04 1.69 1.62 1xblA8 LYS 14 HD3 -0.03 0.05 0.02 -0.04 1.68 1.69 1xblA8 LYS 14 HE2 -0.05 -0.09 0.07 -0.04 2.99 2.87 1xblA8 LYS 14 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 1xblA8 THR 15 H -0.13 0.07 -0.06 -0.55 8.28 7.62 1xblA8 THR 15 HA -0.10 0.21 0.49 -0.75 4.39 4.23 1xblA8 THR 15 HB -0.05 0.04 0.11 -0.04 4.32 4.38 1xblA8 THR 15 HG23 -0.10 0.01 -0.07 -0.04 1.22 1.02 1xblA8 ALA 16 H -0.04 0.29 -0.79 -0.55 8.40 7.32 1xblA8 ALA 16 HA -0.01 -0.10 0.10 -0.75 4.34 3.58 1xblA8 ALA 16 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 1xblA8 GLU 17 H -0.00 0.05 0.13 -0.55 8.60 8.23 1xblA8 GLU 17 HA -0.01 0.18 0.55 -0.75 4.29 4.26 1xblA8 GLU 17 HB2 -0.00 0.09 0.17 -0.04 2.09 2.30 1xblA8 GLU 17 HB3 0.01 -0.11 0.09 -0.04 1.99 1.94 1xblA8 GLU 17 HG2 -0.00 0.07 0.13 -0.04 2.34 2.49 1xblA8 GLU 17 HG3 0.00 0.08 0.06 -0.04 2.34 2.45 1xblA8 GLU 18 H -0.01 0.23 0.20 -0.55 8.60 8.47 1xblA8 GLU 18 HA -0.03 0.11 0.33 -0.75 4.29 3.95 1xblA8 GLU 18 HB2 -0.03 0.10 0.17 -0.04 2.09 2.29 1xblA8 GLU 18 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1xblA8 GLU 18 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1xblA8 GLU 18 HG3 0.01 0.11 0.04 -0.04 2.34 2.46 1xblA8 ARG 19 H 0.01 0.09 -0.20 -0.55 8.46 7.81 1xblA8 ARG 19 HA 0.04 0.11 0.34 -0.75 4.34 4.08 1xblA8 ARG 19 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1xblA8 ARG 19 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 1xblA8 ARG 19 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1xblA8 ARG 19 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 1xblA8 ARG 19 HD2 0.02 -0.01 -0.26 -0.04 3.22 2.93 1xblA8 ARG 19 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 1xblA8 GLU 20 H 0.02 0.27 -0.40 -0.55 8.60 7.95 1xblA8 GLU 20 HA 0.04 0.10 0.50 -0.75 4.29 4.18 1xblA8 GLU 20 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1xblA8 GLU 20 HB3 0.03 0.09 0.08 -0.04 1.99 2.14 1xblA8 GLU 20 HG2 0.05 0.00 -0.09 -0.04 2.34 2.26 1xblA8 GLU 20 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 1xblA8 ILE 21 H 0.03 0.41 -0.11 -0.55 8.25 8.03 1xblA8 ILE 21 HA 0.08 -0.01 0.43 -0.75 4.18 3.94 1xblA8 ILE 21 HB -0.02 0.09 0.18 -0.04 1.89 2.10 1xblA8 ILE 21 HG12 0.00 0.06 -0.23 -0.04 1.49 1.28 1xblA8 ILE 21 HG13 -0.08 0.01 -0.10 -0.04 1.21 1.00 1xblA8 ILE 21 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.75 1xblA8 ILE 21 HD13 0.02 0.00 -0.04 -0.04 0.88 0.83 1xblA8 ARG 22 H 0.09 0.67 -0.24 -0.55 8.46 8.43 1xblA8 ARG 22 HA 0.23 -0.01 0.31 -0.75 4.34 4.12 1xblA8 ARG 22 HB2 0.09 0.06 0.10 -0.04 1.90 2.11 1xblA8 ARG 22 HB3 0.09 0.03 -0.05 -0.04 1.80 1.83 1xblA8 ARG 22 HG2 0.07 -0.02 -0.00 -0.04 1.67 1.69 1xblA8 ARG 22 HG3 0.11 -0.01 0.06 -0.04 1.67 1.78 1xblA8 ARG 22 HD2 0.22 -0.03 -0.05 -0.04 3.22 3.32 1xblA8 ARG 22 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22 1xblA8 LYS 23 H 0.09 0.30 -0.45 -0.55 8.42 7.81 1xblA8 LYS 23 HA 0.08 0.08 0.77 -0.75 4.32 4.49 1xblA8 LYS 23 HB2 0.06 0.07 0.17 -0.04 1.87 2.13 1xblA8 LYS 23 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1xblA8 LYS 23 HG2 0.05 0.19 0.22 -0.04 1.46 1.88 1xblA8 LYS 23 HG3 0.04 -0.07 0.07 -0.04 1.46 1.45 1xblA8 LYS 23 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1xblA8 LYS 23 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 1xblA8 LYS 23 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1xblA8 LYS 23 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1xblA8 ALA 24 H 0.11 0.51 0.07 -0.55 8.40 8.54 1xblA8 ALA 24 HA 0.08 0.06 0.29 -0.75 4.34 4.01 1xblA8 ALA 24 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1xblA8 TYR 25 H 0.29 0.71 0.03 -0.55 8.29 8.77 1xblA8 TYR 25 HA 0.17 0.01 0.30 -0.75 4.56 4.28 1xblA8 TYR 25 HB2 0.30 -0.02 0.08 -0.04 3.06 3.38 1xblA8 TYR 25 HB3 0.21 0.06 0.08 -0.04 2.98 3.29 1xblA8 TYR 25 HD2 0.16 0.05 -0.09 -0.04 7.15 7.23 1xblA8 TYR 25 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1xblA8 LYS 26 H 0.24 0.30 -0.39 -0.55 8.42 8.01 1xblA8 LYS 26 HA -0.08 -0.03 0.35 -0.75 4.32 3.81 1xblA8 LYS 26 HB2 0.13 -0.01 0.16 -0.04 1.87 2.11 1xblA8 LYS 26 HB3 0.08 0.19 0.23 -0.04 1.79 2.26 1xblA8 LYS 26 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 1xblA8 LYS 26 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.32 1xblA8 LYS 26 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1xblA8 LYS 26 HD3 0.04 -0.04 0.02 -0.04 1.68 1.65 1xblA8 LYS 26 HE2 0.04 0.02 0.08 -0.04 2.99 3.09 1xblA8 LYS 26 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 1xblA8 ARG 27 H 0.03 0.69 -0.12 -0.55 8.46 8.50 1xblA8 ARG 27 HA -0.03 -0.03 0.31 -0.75 4.34 3.83 1xblA8 ARG 27 HB2 0.02 -0.01 0.09 -0.04 1.90 1.95 1xblA8 ARG 27 HB3 0.02 0.12 0.19 -0.04 1.80 2.09 1xblA8 ARG 27 HG2 -0.01 0.01 -0.23 -0.04 1.67 1.40 1xblA8 ARG 27 HG3 -0.01 -0.05 -0.00 -0.04 1.67 1.56 1xblA8 ARG 27 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.11 1xblA8 ARG 27 HD3 0.03 0.04 -0.02 -0.04 3.22 3.22 1xblA8 LEU 28 H -0.01 0.74 -0.06 -0.55 8.37 8.49 1xblA8 LEU 28 HA -0.11 0.01 0.44 -0.75 4.35 3.93 1xblA8 LEU 28 HB2 0.08 0.07 0.10 -0.04 1.64 1.85 1xblA8 LEU 28 HB3 0.17 -0.07 -0.01 -0.04 1.64 1.69 1xblA8 LEU 28 HG 0.06 -0.06 0.04 -0.04 1.64 1.64 1xblA8 LEU 28 HD13 0.07 0.00 0.05 -0.04 0.93 1.01 1xblA8 LEU 28 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 1xblA8 ALA 29 H -0.18 0.64 -0.12 -0.55 8.40 8.19 1xblA8 ALA 29 HA -0.24 -0.04 0.32 -0.75 4.34 3.63 1xblA8 ALA 29 HB3 -0.36 0.02 0.11 -0.04 1.41 1.14 1xblA8 MET 30 H -0.21 0.49 -0.42 -0.55 8.47 7.79 1xblA8 MET 30 HA 0.01 -0.00 0.58 -0.75 4.52 4.36 1xblA8 MET 30 HB2 -0.08 0.20 0.07 -0.04 2.15 2.30 1xblA8 MET 30 HB3 -0.03 -0.08 0.10 -0.04 2.03 1.98 1xblA8 MET 30 HG2 0.06 -0.09 -0.00 -0.04 2.63 2.56 1xblA8 MET 30 HG3 -0.07 0.04 -0.04 -0.04 2.56 2.45 1xblA8 MET 30 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1xblA8 LYS 31 H -0.45 0.53 -0.26 -0.55 8.42 7.69 1xblA8 LYS 31 HA -0.12 0.05 0.54 -0.75 4.32 4.03 1xblA8 LYS 31 HB2 -0.17 0.08 0.19 -0.04 1.87 1.93 1xblA8 LYS 31 HB3 -0.30 0.04 0.14 -0.04 1.79 1.63 1xblA8 LYS 31 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 1xblA8 LYS 31 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1xblA8 LYS 31 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1xblA8 LYS 31 HD3 -0.05 0.02 0.05 -0.04 1.68 1.67 1xblA8 LYS 31 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1xblA8 LYS 31 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1xblA8 TYR 32 H -0.94 0.32 -0.19 -0.55 8.29 6.93 1xblA8 TYR 32 HA 0.02 0.14 0.68 -0.75 4.56 4.64 1xblA8 TYR 32 HB2 0.01 -0.14 0.16 -0.04 3.06 3.05 1xblA8 TYR 32 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 1xblA8 TYR 32 HD2 -0.00 -0.04 -0.07 -0.04 7.15 6.99 1xblA8 TYR 32 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.70 1xblA8 HIS 33 H 0.01 0.23 -0.72 -0.55 8.41 7.38 1xblA8 HIS 33 HA -0.14 0.17 0.28 -0.75 4.63 4.19 1xblA8 HIS 33 HB2 -0.10 0.27 0.07 -0.04 3.26 3.47 1xblA8 HIS 33 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.05 1xblA8 HIS 33 HD2 -0.10 0.02 0.07 -0.04 6.97 6.91 1xblA8 HIS 33 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.58 1xblA8 PRO 34 HA -0.03 0.13 0.39 -0.51 4.44 4.41 1xblA8 PRO 34 HB2 -0.13 -0.06 0.07 -0.04 2.28 2.11 1xblA8 PRO 34 HB3 -0.12 0.06 0.06 -0.04 2.02 1.99 1xblA8 PRO 34 HG2 -0.38 -0.10 0.14 -0.04 2.03 1.65 1xblA8 PRO 34 HG3 -0.27 0.07 0.08 -0.04 2.03 1.86 1xblA8 PRO 34 HD2 -0.69 0.08 0.18 -0.04 3.68 3.21 1xblA8 PRO 34 HD3 -0.22 0.28 0.15 -0.04 3.65 3.82 1xblA8 ASP 35 H -0.22 0.11 0.06 -0.55 8.40 7.81 1xblA8 ASP 35 HA -0.05 -0.05 0.39 -0.75 4.63 4.17 1xblA8 ASP 35 HB2 0.05 0.00 0.06 -0.04 2.71 2.78 1xblA8 ASP 35 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 1xblA8 ARG 36 H -0.02 0.08 0.00 -0.55 8.46 7.97 1xblA8 ARG 36 HA -0.01 0.00 0.29 -0.75 4.34 3.87 1xblA8 ARG 36 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 1xblA8 ARG 36 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.85 1xblA8 ARG 36 HG2 0.00 -0.03 -0.10 -0.04 1.67 1.50 1xblA8 ARG 36 HG3 0.01 0.07 -0.64 -0.04 1.67 1.07 1xblA8 ARG 36 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1xblA8 ARG 36 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1xblA8 ASN 37 H 0.01 0.76 -0.69 -0.55 8.53 8.06 1xblA8 ASN 37 HA 0.02 0.11 0.34 -0.75 4.76 4.48 1xblA8 ASN 37 HB2 0.02 -0.09 0.04 -0.04 2.88 2.80 1xblA8 ASN 37 HB3 0.00 0.06 -0.01 -0.04 2.79 2.80 1xblA8 ASN 37 HD21 0.00 0.39 0.07 -0.04 7.03 7.45 1xblA8 ASN 37 HD22 -0.00 -0.10 -0.03 -0.04 7.74 7.57 1xblA8 GLN 38 H 0.01 0.09 -0.15 -0.55 8.47 7.88 1xblA8 GLN 38 HA 0.00 0.10 0.28 -0.75 4.36 3.99 1xblA8 GLN 38 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1xblA8 GLN 38 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1xblA8 GLN 38 HG2 0.01 0.00 0.12 -0.04 2.40 2.49 1xblA8 GLN 38 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1xblA8 GLN 38 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1xblA8 GLN 38 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1xblA8 GLY 39 H 0.00 0.20 0.22 -0.55 8.43 8.31 1xblA8 GLY 39 HA2 0.00 -0.03 0.42 -0.51 4.01 3.90 1xblA8 GLY 39 HA3 0.01 0.04 0.52 -0.51 4.01 4.07 1xblA8 ASP 40 H 0.01 0.45 -0.72 -0.55 8.40 7.59 1xblA8 ASP 40 HA 0.01 -0.10 0.21 -0.75 4.63 3.99 1xblA8 ASP 40 HB2 0.02 0.07 0.05 -0.04 2.71 2.81 1xblA8 ASP 40 HB3 0.02 0.09 -0.02 -0.04 2.70 2.76 1xblA8 LYS 41 H 0.00 -0.18 0.25 -0.55 8.42 7.94 1xblA8 LYS 41 HA -0.00 0.15 0.73 -0.75 4.32 4.44 1xblA8 LYS 41 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 1xblA8 LYS 41 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 1xblA8 LYS 41 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 1xblA8 LYS 41 HG3 0.00 0.24 0.03 -0.04 1.46 1.69 1xblA8 LYS 41 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1xblA8 LYS 41 HD3 0.00 0.20 0.01 -0.04 1.68 1.85 1xblA8 LYS 41 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1xblA8 LYS 41 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1xblA8 GLU 42 H -0.01 0.11 0.23 -0.55 8.60 8.39 1xblA8 GLU 42 HA -0.04 0.10 0.52 -0.75 4.29 4.13 1xblA8 GLU 42 HB2 -0.01 0.06 0.18 -0.04 2.09 2.27 1xblA8 GLU 42 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1xblA8 GLU 42 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1xblA8 GLU 42 HG3 -0.02 0.03 0.08 -0.04 2.34 2.38 1xblA8 ALA 43 H -0.03 0.02 -0.21 -0.55 8.40 7.63 1xblA8 ALA 43 HA -0.37 0.08 0.32 -0.75 4.34 3.62 1xblA8 ALA 43 HB3 0.08 0.06 -0.02 -0.04 1.41 1.48 1xblA8 GLU 44 H -0.04 0.27 -0.44 -0.55 8.60 7.84 1xblA8 GLU 44 HA 0.07 0.07 0.46 -0.75 4.29 4.13 1xblA8 GLU 44 HB2 -0.00 0.18 0.20 -0.04 2.09 2.42 1xblA8 GLU 44 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1xblA8 GLU 44 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.26 1xblA8 GLU 44 HG3 0.01 0.06 0.09 -0.04 2.34 2.45 1xblA8 ALA 45 H -0.04 0.34 0.01 -0.55 8.40 8.15 1xblA8 ALA 45 HA -0.03 0.01 0.33 -0.75 4.34 3.90 1xblA8 ALA 45 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1xblA8 LYS 46 H -0.17 0.63 -0.28 -0.55 8.42 8.05 1xblA8 LYS 46 HA -0.10 0.04 0.59 -0.75 4.32 4.09 1xblA8 LYS 46 HB2 -0.23 0.01 -0.01 -0.04 1.87 1.60 1xblA8 LYS 46 HB3 -0.81 0.09 0.04 -0.04 1.79 1.07 1xblA8 LYS 46 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1xblA8 LYS 46 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 1xblA8 LYS 46 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 1xblA8 LYS 46 HD3 0.19 0.04 -0.06 -0.04 1.68 1.81 1xblA8 LYS 46 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xblA8 LYS 46 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 1xblA8 PHE 47 H -0.23 0.66 -0.06 -0.55 8.34 8.16 1xblA8 PHE 47 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 1xblA8 PHE 47 HB2 -0.04 0.09 0.14 -0.04 3.15 3.30 1xblA8 PHE 47 HB3 -0.07 0.11 0.21 -0.04 3.06 3.26 1xblA8 PHE 47 HD2 0.06 0.01 -0.01 -0.04 7.28 7.29 1xblA8 PHE 47 HE2 -0.10 -0.00 -0.04 -0.04 7.38 7.20 1xblA8 PHE 47 HZ 0.14 -0.01 -0.03 -0.04 7.32 7.39 1xblA8 LYS 48 H -0.05 0.50 -0.34 -0.55 8.42 7.97 1xblA8 LYS 48 HA -0.21 -0.00 0.31 -0.75 4.32 3.66 1xblA8 LYS 48 HB2 -0.05 0.17 0.17 -0.04 1.87 2.13 1xblA8 LYS 48 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 1xblA8 LYS 48 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.33 1xblA8 LYS 48 HG3 -0.00 0.20 -0.09 -0.04 1.46 1.52 1xblA8 LYS 48 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1xblA8 LYS 48 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1xblA8 LYS 48 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 1xblA8 LYS 48 HE3 0.01 -0.04 -0.12 -0.04 2.99 2.79 1xblA8 GLU 49 H -0.06 0.48 -0.13 -0.55 8.60 8.35 1xblA8 GLU 49 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 1xblA8 GLU 49 HB2 -0.01 0.18 0.15 -0.04 2.09 2.38 1xblA8 GLU 49 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 1xblA8 GLU 49 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 1xblA8 GLU 49 HG3 -0.03 0.20 0.16 -0.04 2.34 2.63 1xblA8 ILE 50 H -0.03 0.46 -0.29 -0.55 8.25 7.84 1xblA8 ILE 50 HA 0.10 0.01 0.40 -0.75 4.18 3.94 1xblA8 ILE 50 HB 0.12 0.10 0.11 -0.04 1.89 2.18 1xblA8 ILE 50 HG12 0.14 -0.00 -0.14 -0.04 1.49 1.45 1xblA8 ILE 50 HG13 0.08 0.01 -0.05 -0.04 1.21 1.21 1xblA8 ILE 50 HG23 0.25 -0.02 -0.05 -0.04 0.93 1.07 1xblA8 ILE 50 HD13 0.28 -0.01 -0.21 -0.04 0.88 0.89 1xblA8 LYS 51 H -0.30 0.73 -0.06 -0.55 8.42 8.23 1xblA8 LYS 51 HA 0.04 0.02 0.53 -0.75 4.32 4.15 1xblA8 LYS 51 HB2 -1.34 0.01 0.07 -0.04 1.87 0.57 1xblA8 LYS 51 HB3 -0.52 0.10 0.13 -0.04 1.79 1.47 1xblA8 LYS 51 HG2 -0.23 -0.02 -0.04 -0.04 1.46 1.13 1xblA8 LYS 51 HG3 -0.14 0.00 -0.20 -0.04 1.46 1.08 1xblA8 LYS 51 HD2 0.02 -0.04 0.09 -0.04 1.69 1.72 1xblA8 LYS 51 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 1xblA8 LYS 51 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1xblA8 LYS 51 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1xblA8 GLU 52 H -0.11 0.69 -0.07 -0.55 8.60 8.56 1xblA8 GLU 52 HA -0.11 0.01 0.47 -0.75 4.29 3.92 1xblA8 GLU 52 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1xblA8 GLU 52 HB3 0.02 0.10 0.21 -0.04 1.99 2.27 1xblA8 GLU 52 HG2 0.12 -0.01 -0.02 -0.04 2.34 2.38 1xblA8 GLU 52 HG3 -0.15 -0.02 -0.16 -0.04 2.34 1.96 1xblA8 ALA 53 H -0.02 0.67 -0.08 -0.55 8.40 8.43 1xblA8 ALA 53 HA -0.54 -0.02 0.45 -0.75 4.34 3.47 1xblA8 ALA 53 HB3 0.13 0.06 0.22 -0.04 1.41 1.79 1xblA8 TYR 54 H 0.07 0.56 -0.23 -0.55 8.29 8.14 1xblA8 TYR 54 HA -0.08 -0.10 0.42 -0.75 4.56 4.04 1xblA8 TYR 54 HB2 -0.02 0.12 0.19 -0.04 3.06 3.31 1xblA8 TYR 54 HB3 -0.11 0.17 0.13 -0.04 2.98 3.12 1xblA8 TYR 54 HD2 -0.24 0.05 -0.15 -0.04 7.15 6.76 1xblA8 TYR 54 HE2 -0.20 -0.00 -0.12 -0.04 6.85 6.49 1xblA8 GLU 55 H -0.03 0.46 -0.32 -0.55 8.60 8.16 1xblA8 GLU 55 HA 0.01 -0.08 0.34 -0.75 4.29 3.80 1xblA8 GLU 55 HB2 -0.03 -0.11 0.09 -0.04 2.09 2.00 1xblA8 GLU 55 HB3 -0.06 0.15 0.27 -0.04 1.99 2.30 1xblA8 GLU 55 HG2 -0.15 0.12 -0.10 -0.04 2.34 2.17 1xblA8 GLU 55 HG3 -0.07 -0.07 -0.14 -0.04 2.34 2.02 1xblA8 VAL 56 H -0.28 0.40 -0.34 -0.55 8.24 7.47 1xblA8 VAL 56 HA -0.15 -0.01 0.84 -0.75 4.13 4.06 1xblA8 VAL 56 HB -0.74 0.06 0.09 -0.04 2.12 1.49 1xblA8 VAL 56 HG13 -0.07 -0.06 -0.15 -0.04 0.97 0.65 1xblA8 VAL 56 HG23 -0.48 -0.01 -0.08 -0.04 0.95 0.34 1xblA8 LEU 57 H -0.23 0.53 0.09 -0.55 8.37 8.22 1xblA8 LEU 57 HA -0.07 0.01 0.36 -0.75 4.35 3.90 1xblA8 LEU 57 HB2 -0.27 0.03 0.20 -0.04 1.64 1.55 1xblA8 LEU 57 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.46 1xblA8 LEU 57 HG -0.07 0.14 0.05 -0.04 1.64 1.72 1xblA8 LEU 57 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.76 1xblA8 LEU 57 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1xblA8 THR 58 H -0.38 0.20 0.14 -0.55 8.28 7.70 1xblA8 THR 58 HA -0.09 0.11 0.68 -0.75 4.39 4.33 1xblA8 THR 58 HB -0.14 -0.05 0.11 -0.04 4.32 4.19 1xblA8 THR 58 HG23 -0.48 0.01 0.04 -0.04 1.22 0.74 1xblA8 ASP 59 H -0.12 0.37 -1.13 -0.55 8.40 6.98 1xblA8 ASP 59 HA -0.01 -0.04 0.47 -0.75 4.63 4.29 1xblA8 ASP 59 HB2 0.09 -0.02 -0.25 -0.04 2.71 2.50 1xblA8 ASP 59 HB3 0.01 0.19 -0.02 -0.04 2.70 2.84 1xblA8 SER 60 H -0.01 0.03 0.01 -0.55 8.46 7.94 1xblA8 SER 60 HA -0.00 -0.10 0.46 -0.75 4.49 4.10 1xblA8 SER 60 HB2 -0.00 -0.15 0.19 -0.04 3.95 3.94 1xblA8 SER 60 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 1xblA8 GLN 61 H 0.01 0.16 0.15 -0.55 8.47 8.24 1xblA8 GLN 61 HA 0.01 0.14 0.51 -0.75 4.36 4.25 1xblA8 GLN 61 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 1xblA8 GLN 61 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1xblA8 GLN 61 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 1xblA8 GLN 61 HG3 0.01 -0.09 0.21 -0.04 2.39 2.49 1xblA8 GLN 61 HE21 0.00 -0.00 0.05 -0.04 6.97 6.98 1xblA8 GLN 61 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1xblA8 LYS 62 H 0.03 0.03 -0.59 -0.55 8.42 7.34 1xblA8 LYS 62 HA 0.10 -0.03 0.42 -0.75 4.32 4.05 1xblA8 LYS 62 HB2 0.01 0.23 0.10 -0.04 1.87 2.17 1xblA8 LYS 62 HB3 0.07 0.01 0.01 -0.04 1.79 1.83 1xblA8 LYS 62 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 1xblA8 LYS 62 HG3 0.03 -0.08 0.07 -0.04 1.46 1.43 1xblA8 LYS 62 HD2 -0.00 0.09 0.04 -0.04 1.69 1.78 1xblA8 LYS 62 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1xblA8 LYS 62 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1xblA8 LYS 62 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1xblA8 ARG 63 H 0.02 0.59 -0.23 -0.55 8.46 8.30 1xblA8 ARG 63 HA 0.12 0.02 0.54 -0.75 4.34 4.27 1xblA8 ARG 63 HB2 0.00 0.39 0.27 -0.04 1.90 2.53 1xblA8 ARG 63 HB3 0.01 -0.04 0.23 -0.04 1.80 1.96 1xblA8 ARG 63 HG2 0.08 -0.06 0.00 -0.04 1.67 1.65 1xblA8 ARG 63 HG3 0.01 0.02 0.00 -0.04 1.67 1.65 1xblA8 ARG 63 HD2 0.02 -0.02 -0.25 -0.04 3.22 2.92 1xblA8 ARG 63 HD3 0.08 -0.08 -0.24 -0.04 3.22 2.94 1xblA8 ALA 64 H 0.02 0.24 0.04 -0.55 8.40 8.15 1xblA8 ALA 64 HA -0.01 0.05 0.43 -0.75 4.34 4.06 1xblA8 ALA 64 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 1xblA8 ALA 65 H 0.03 0.67 -0.07 -0.55 8.40 8.48 1xblA8 ALA 65 HA -0.22 -0.00 0.37 -0.75 4.34 3.73 1xblA8 ALA 65 HB3 0.22 0.02 0.01 -0.04 1.41 1.61 1xblA8 TYR 66 H 0.17 0.60 -0.28 -0.55 8.29 8.23 1xblA8 TYR 66 HA 0.10 -0.08 0.44 -0.75 4.56 4.27 1xblA8 TYR 66 HB2 0.10 0.04 0.18 -0.04 3.06 3.34 1xblA8 TYR 66 HB3 0.08 0.18 0.22 -0.04 2.98 3.41 1xblA8 TYR 66 HD2 0.10 0.07 -0.02 -0.04 7.15 7.25 1xblA8 TYR 66 HE2 0.11 0.06 -0.03 -0.04 6.85 6.95 1xblA8 ASP 67 H 0.04 0.50 -0.17 -0.55 8.40 8.23 1xblA8 ASP 67 HA -0.08 -0.00 0.47 -0.75 4.63 4.26 1xblA8 ASP 67 HB2 0.03 0.02 0.13 -0.04 2.71 2.84 1xblA8 ASP 67 HB3 -0.07 0.07 0.17 -0.04 2.70 2.83 1xblA8 GLN 68 H -0.28 0.53 -0.17 -0.55 8.47 8.01 1xblA8 GLN 68 HA -0.24 0.03 0.36 -0.75 4.36 3.77 1xblA8 GLN 68 HB2 -0.39 -0.01 0.07 -0.04 2.15 1.77 1xblA8 GLN 68 HB3 -1.16 -0.01 0.16 -0.04 2.02 0.97 1xblA8 GLN 68 HG2 -0.49 0.01 -0.20 -0.04 2.40 1.67 1xblA8 GLN 68 HG3 -0.24 -0.01 0.01 -0.04 2.39 2.10 1xblA8 GLN 68 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 1xblA8 GLN 68 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1xblA8 TYR 69 H -0.48 0.67 0.10 -0.55 8.29 8.03 1xblA8 TYR 69 HA -0.22 0.16 0.69 -0.75 4.56 4.43 1xblA8 TYR 69 HB2 -0.07 -0.14 -0.04 -0.04 3.06 2.77 1xblA8 TYR 69 HB3 -0.09 0.09 -0.09 -0.04 2.98 2.85 1xblA8 TYR 69 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.00 1xblA8 TYR 69 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 1xblA8 GLY 70 H -0.31 0.55 -0.10 -0.55 8.43 8.03 1xblA8 GLY 70 HA2 0.04 -0.00 0.29 -0.51 4.01 3.83 1xblA8 GLY 70 HA3 -0.92 0.17 0.45 -0.51 4.01 3.20 1xblA8 HIS 71 H -0.27 0.14 -0.43 -0.55 8.41 7.30 1xblA8 HIS 71 HA 0.07 0.17 0.74 -0.75 4.63 4.85 1xblA8 HIS 71 HB2 0.04 0.02 0.17 -0.04 3.26 3.45 1xblA8 HIS 71 HB3 0.06 0.00 -0.02 -0.04 3.20 3.20 1xblA8 HIS 71 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 1xblA8 HIS 71 HE1 -0.06 0.05 -0.01 -0.04 7.75 7.67 1xblA8 ALA 72 H -0.02 0.47 -0.21 -0.55 8.40 8.10 1xblA8 ALA 72 HA -0.01 0.14 0.48 -0.75 4.34 4.20 1xblA8 ALA 72 HB3 -0.10 0.02 -0.04 -0.04 1.41 1.25 1xblA8 ALA 73 H 0.06 0.20 0.10 -0.55 8.40 8.22 1xblA8 ALA 73 HA -0.19 0.05 0.23 -0.75 4.34 3.67 1xblA8 ALA 73 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1xblA8 PHE 74 H 0.11 0.13 -0.39 -0.55 8.34 7.64 1xblA8 PHE 74 HA -0.04 0.10 0.79 -0.75 4.62 4.71 1xblA8 PHE 74 HB2 -0.01 -0.01 -0.13 -0.04 3.15 2.95 1xblA8 PHE 74 HB3 0.00 0.01 0.14 -0.04 3.06 3.18 1xblA8 PHE 74 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 1xblA8 PHE 74 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1xblA8 PHE 74 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1xblA8 GLU 75 H -0.25 0.19 -0.11 -0.55 8.60 7.89 1xblA8 GLU 75 HA -0.13 0.15 0.52 -0.75 4.29 4.08 1xblA8 GLU 75 HB2 -0.03 -0.00 -0.29 -0.04 2.09 1.73 1xblA8 GLU 75 HB3 -0.07 0.06 -0.06 -0.04 1.99 1.88 1xblA8 GLU 75 HG2 -0.04 -0.03 0.12 -0.04 2.34 2.34 1xblA8 GLU 75 HG3 -0.03 0.02 0.12 -0.04 2.34 2.40 1xblA8 GLN 76 H -0.46 0.06 -0.03 -0.55 8.47 7.49 1xblA8 GLN 76 HA -0.15 0.16 0.42 -0.75 4.36 4.04 1xblA8 GLN 76 HB2 -0.21 0.04 0.07 -0.04 2.15 2.02 1xblA8 GLN 76 HB3 -0.38 -0.00 0.08 -0.04 2.02 1.68 1xblA8 GLN 76 HG2 -0.13 0.00 0.03 -0.04 2.40 2.26 1xblA8 GLN 76 HG3 -0.11 0.02 0.05 -0.04 2.39 2.31 1xblA8 GLN 76 HE21 -0.16 -0.01 0.02 -0.04 6.97 6.78 1xblA8 GLN 76 HE22 -0.05 0.00 0.02 -0.04 7.69 7.63