============================================================================= 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 0.489 8.785 -0.103 -99.200 -91.000 TYR 6 0.840 6.698 4.001 -3.282 -99.200 -91.000 TYR 24 0.840 -2.238 -6.303 -1.923 -99.200 -91.000 TYR 31 0.840 -2.832 -6.140 7.038 -99.200 -91.000 HIS 32 0.900 -6.627 -13.959 6.169 -99.200 -91.000 PHE 46 1.000 -7.443 -6.147 2.107 -99.200 -91.000 TYR 53 0.840 -1.624 -3.770 -5.024 -99.200 -91.000 TYR 65 0.840 -0.770 14.001 -1.808 -99.200 -91.000 TYR 68 0.840 3.629 16.054 -12.349 -99.200 -91.000 HIS 70 0.900 -6.225 16.418 -6.900 -99.200 -91.000 PHE 73 1.000 1.496 19.983 -14.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA13 ALA 2 HA -0.02 -0.02 0.18 -0.75 4.34 3.72 1xblA13 ALA 2 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.29 1xblA13 LYS 3 H -0.04 0.22 0.06 -0.55 8.42 8.11 1xblA13 LYS 3 HA -0.05 0.05 0.37 -0.75 4.32 3.93 1xblA13 LYS 3 HB2 -0.07 0.03 -0.09 -0.04 1.87 1.70 1xblA13 LYS 3 HB3 -0.04 0.13 0.16 -0.04 1.79 1.99 1xblA13 LYS 3 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 1xblA13 LYS 3 HG3 -0.02 0.03 -0.41 -0.04 1.46 1.01 1xblA13 LYS 3 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1xblA13 LYS 3 HD3 -0.07 -0.05 -0.16 -0.04 1.68 1.37 1xblA13 LYS 3 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1xblA13 LYS 3 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1xblA13 GLN 4 H -0.08 0.18 0.12 -0.55 8.47 8.15 1xblA13 GLN 4 HA -0.13 0.15 0.87 -0.75 4.36 4.50 1xblA13 GLN 4 HB2 -0.12 0.04 0.13 -0.04 2.15 2.15 1xblA13 GLN 4 HB3 -0.08 -0.02 0.13 -0.04 2.02 2.00 1xblA13 GLN 4 HG2 -0.16 0.03 0.15 -0.04 2.40 2.38 1xblA13 GLN 4 HG3 -0.21 0.18 0.12 -0.04 2.39 2.44 1xblA13 GLN 4 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.88 1xblA13 GLN 4 HE22 0.04 -0.04 -0.19 -0.04 7.69 7.46 1xblA13 ASP 5 H -0.27 0.34 0.21 -0.55 8.40 8.13 1xblA13 ASP 5 HA -0.23 0.13 0.48 -0.75 4.63 4.25 1xblA13 ASP 5 HB2 -0.40 0.12 -0.14 -0.04 2.71 2.25 1xblA13 ASP 5 HB3 -1.36 0.04 -0.01 -0.04 2.70 1.33 1xblA13 TYR 6 H -0.17 0.24 0.07 -0.55 8.29 7.88 1xblA13 TYR 6 HA -0.00 0.09 0.39 -0.75 4.56 4.28 1xblA13 TYR 6 HB2 0.07 0.14 0.24 -0.04 3.06 3.47 1xblA13 TYR 6 HB3 -0.02 0.05 0.09 -0.04 2.98 3.07 1xblA13 TYR 6 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 1xblA13 TYR 6 HE2 -0.23 0.01 -0.02 -0.04 6.85 6.58 1xblA13 TYR 7 H 0.28 0.65 -0.20 -0.55 8.29 8.47 1xblA13 TYR 7 HA 0.05 0.10 0.35 -0.75 4.56 4.31 1xblA13 TYR 7 HB2 -0.01 0.02 0.07 -0.04 3.06 3.10 1xblA13 TYR 7 HB3 0.01 0.02 -0.14 -0.04 2.98 2.83 1xblA13 TYR 7 HD2 0.04 0.04 -0.01 -0.04 7.15 7.19 1xblA13 TYR 7 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 1xblA13 GLU 8 H 0.08 0.01 -0.50 -0.55 8.60 7.64 1xblA13 GLU 8 HA 0.07 0.07 0.43 -0.75 4.29 4.11 1xblA13 GLU 8 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.92 1xblA13 GLU 8 HB3 0.00 0.08 -0.16 -0.04 1.99 1.87 1xblA13 GLU 8 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1xblA13 GLU 8 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.27 1xblA13 ILE 9 H 0.06 -0.14 -0.43 -0.55 8.25 7.19 1xblA13 ILE 9 HA 0.03 0.08 0.42 -0.75 4.18 3.95 1xblA13 ILE 9 HB 0.09 0.16 0.10 -0.04 1.89 2.19 1xblA13 ILE 9 HG12 0.03 0.08 0.02 -0.04 1.49 1.58 1xblA13 ILE 9 HG13 0.04 -0.34 0.08 -0.04 1.21 0.96 1xblA13 ILE 9 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1xblA13 ILE 9 HD13 0.14 0.02 0.05 -0.04 0.88 1.05 1xblA13 LEU 10 H 0.06 0.33 -0.32 -0.55 8.37 7.90 1xblA13 LEU 10 HA 0.06 0.06 0.51 -0.75 4.35 4.22 1xblA13 LEU 10 HB2 0.05 0.00 -0.16 -0.04 1.64 1.49 1xblA13 LEU 10 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 1xblA13 LEU 10 HG 0.03 0.10 0.08 -0.04 1.64 1.80 1xblA13 LEU 10 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1xblA13 LEU 10 HD23 0.05 -0.05 -0.04 -0.04 0.89 0.82 1xblA13 GLY 11 H 0.07 0.48 -0.07 -0.55 8.43 8.36 1xblA13 GLY 11 HA2 0.05 -0.11 0.38 -0.51 4.01 3.82 1xblA13 GLY 11 HA3 0.04 0.15 0.57 -0.51 4.01 4.26 1xblA13 VAL 12 H 0.07 0.35 0.14 -0.55 8.24 8.26 1xblA13 VAL 12 HA 0.05 0.06 0.37 -0.75 4.13 3.86 1xblA13 VAL 12 HB 0.05 0.22 -0.13 -0.04 2.12 2.22 1xblA13 VAL 12 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1xblA13 VAL 12 HG23 0.06 0.01 -0.03 -0.04 0.95 0.94 1xblA13 SER 13 H 0.07 0.13 0.09 -0.55 8.46 8.20 1xblA13 SER 13 HA 0.04 0.10 0.36 -0.75 4.49 4.23 1xblA13 SER 13 HB2 0.05 0.03 0.15 -0.04 3.95 4.14 1xblA13 SER 13 HB3 0.05 -0.06 -0.01 -0.04 3.93 3.87 1xblA13 LYS 14 H 0.01 0.17 0.16 -0.55 8.42 8.20 1xblA13 LYS 14 HA 0.00 0.10 0.03 -0.75 4.32 3.70 1xblA13 LYS 14 HB2 -0.07 0.02 0.06 -0.04 1.87 1.83 1xblA13 LYS 14 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.73 1xblA13 LYS 14 HG2 0.00 0.09 0.04 -0.04 1.46 1.55 1xblA13 LYS 14 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1xblA13 LYS 14 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 1xblA13 LYS 14 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1xblA13 LYS 14 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 1xblA13 LYS 14 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1xblA13 THR 15 H -0.04 -0.01 -0.48 -0.55 8.28 7.20 1xblA13 THR 15 HA -0.37 0.20 0.63 -0.75 4.39 4.10 1xblA13 THR 15 HB -0.06 0.02 0.14 -0.04 4.32 4.37 1xblA13 THR 15 HG23 -0.17 0.01 -0.12 -0.04 1.22 0.90 1xblA13 ALA 16 H 0.24 0.53 -0.15 -0.55 8.40 8.48 1xblA13 ALA 16 HA 0.09 -0.02 0.40 -0.75 4.34 4.06 1xblA13 ALA 16 HB3 0.13 -0.02 0.05 -0.04 1.41 1.52 1xblA13 GLU 17 H 0.06 0.07 0.20 -0.55 8.60 8.39 1xblA13 GLU 17 HA 0.06 0.18 0.59 -0.75 4.29 4.37 1xblA13 GLU 17 HB2 0.03 0.08 0.21 -0.04 2.09 2.37 1xblA13 GLU 17 HB3 0.03 -0.11 0.14 -0.04 1.99 2.01 1xblA13 GLU 17 HG2 0.03 0.08 0.13 -0.04 2.34 2.54 1xblA13 GLU 17 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 1xblA13 GLU 18 H 0.02 0.28 0.18 -0.55 8.60 8.53 1xblA13 GLU 18 HA -0.05 0.12 0.09 -0.75 4.29 3.70 1xblA13 GLU 18 HB2 -0.07 -0.00 0.09 -0.04 2.09 2.07 1xblA13 GLU 18 HB3 -0.12 0.23 0.22 -0.04 1.99 2.28 1xblA13 GLU 18 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 1xblA13 GLU 18 HG3 -0.05 0.20 -0.08 -0.04 2.34 2.36 1xblA13 ARG 19 H 0.00 0.07 -0.42 -0.55 8.46 7.57 1xblA13 ARG 19 HA 0.00 0.13 0.60 -0.75 4.34 4.32 1xblA13 ARG 19 HB2 0.01 0.03 0.09 -0.04 1.90 1.98 1xblA13 ARG 19 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1xblA13 ARG 19 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 1xblA13 ARG 19 HG3 0.01 0.03 0.05 -0.04 1.67 1.73 1xblA13 ARG 19 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1xblA13 ARG 19 HD3 0.01 0.03 -0.02 -0.04 3.22 3.21 1xblA13 GLU 20 H 0.02 0.44 -0.10 -0.55 8.60 8.42 1xblA13 GLU 20 HA 0.03 0.07 0.46 -0.75 4.29 4.10 1xblA13 GLU 20 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1xblA13 GLU 20 HB3 0.04 0.11 0.09 -0.04 1.99 2.20 1xblA13 GLU 20 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 1xblA13 GLU 20 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 1xblA13 ILE 21 H 0.00 0.23 -0.28 -0.55 8.25 7.65 1xblA13 ILE 21 HA 0.00 0.02 0.50 -0.75 4.18 3.95 1xblA13 ILE 21 HB -0.09 0.16 0.16 -0.04 1.89 2.08 1xblA13 ILE 21 HG12 -0.11 -0.05 -0.18 -0.04 1.49 1.11 1xblA13 ILE 21 HG13 -0.38 0.09 -0.04 -0.04 1.21 0.84 1xblA13 ILE 21 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.77 1xblA13 ILE 21 HD13 -0.43 -0.01 -0.06 -0.04 0.88 0.34 1xblA13 ARG 22 H 0.03 0.61 -0.18 -0.55 8.46 8.37 1xblA13 ARG 22 HA 0.32 0.03 0.37 -0.75 4.34 4.30 1xblA13 ARG 22 HB2 0.03 0.10 0.24 -0.04 1.90 2.24 1xblA13 ARG 22 HB3 0.08 0.06 0.11 -0.04 1.80 2.01 1xblA13 ARG 22 HG2 0.09 -0.03 0.02 -0.04 1.67 1.71 1xblA13 ARG 22 HG3 0.26 -0.04 0.07 -0.04 1.67 1.92 1xblA13 ARG 22 HD2 -0.10 0.05 0.01 -0.04 3.22 3.13 1xblA13 ARG 22 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.13 1xblA13 LYS 23 H 0.07 0.45 -0.21 -0.55 8.42 8.17 1xblA13 LYS 23 HA 0.05 0.01 0.53 -0.75 4.32 4.16 1xblA13 LYS 23 HB2 0.04 0.00 0.23 -0.04 1.87 2.10 1xblA13 LYS 23 HB3 0.03 0.01 -0.02 -0.04 1.79 1.78 1xblA13 LYS 23 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1xblA13 LYS 23 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1xblA13 LYS 23 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 1xblA13 LYS 23 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1xblA13 LYS 23 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xblA13 LYS 23 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1xblA13 ALA 24 H 0.06 0.60 -0.10 -0.55 8.40 8.41 1xblA13 ALA 24 HA 0.03 0.01 0.31 -0.75 4.34 3.94 1xblA13 ALA 24 HB3 0.05 0.03 0.06 -0.04 1.41 1.50 1xblA13 TYR 25 H 0.18 0.72 -0.07 -0.55 8.29 8.57 1xblA13 TYR 25 HA -0.10 -0.01 0.34 -0.75 4.56 4.03 1xblA13 TYR 25 HB2 -0.12 -0.00 0.06 -0.04 3.06 2.97 1xblA13 TYR 25 HB3 -0.07 0.16 0.15 -0.04 2.98 3.18 1xblA13 TYR 25 HD2 -0.35 0.05 -0.09 -0.04 7.15 6.71 1xblA13 TYR 25 HE2 -0.49 -0.02 -0.04 -0.04 6.85 6.26 1xblA13 LYS 26 H 0.08 0.48 -0.28 -0.55 8.42 8.14 1xblA13 LYS 26 HA -0.21 -0.04 0.40 -0.75 4.32 3.72 1xblA13 LYS 26 HB2 0.02 -0.08 0.12 -0.04 1.87 1.88 1xblA13 LYS 26 HB3 0.04 0.18 0.30 -0.04 1.79 2.27 1xblA13 LYS 26 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 1xblA13 LYS 26 HG3 -0.02 0.06 -0.04 -0.04 1.46 1.42 1xblA13 LYS 26 HD2 -0.03 -0.02 -0.16 -0.04 1.69 1.43 1xblA13 LYS 26 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.49 1xblA13 LYS 26 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xblA13 LYS 26 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xblA13 ARG 27 H -0.04 0.67 -0.00 -0.55 8.46 8.53 1xblA13 ARG 27 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 1xblA13 ARG 27 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.83 1xblA13 ARG 27 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.76 1xblA13 ARG 27 HG2 -0.00 0.14 0.11 -0.04 1.67 1.87 1xblA13 ARG 27 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 1xblA13 ARG 27 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1xblA13 ARG 27 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1xblA13 LEU 28 H -0.09 0.64 -0.14 -0.55 8.37 8.22 1xblA13 LEU 28 HA -0.08 0.01 0.45 -0.75 4.35 3.98 1xblA13 LEU 28 HB2 -0.05 0.10 0.17 -0.04 1.64 1.82 1xblA13 LEU 28 HB3 0.19 -0.08 -0.03 -0.04 1.64 1.68 1xblA13 LEU 28 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1xblA13 LEU 28 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1xblA13 LEU 28 HD23 0.13 0.03 0.07 -0.04 0.89 1.07 1xblA13 ALA 29 H -0.33 0.73 -0.04 -0.55 8.40 8.21 1xblA13 ALA 29 HA -0.30 -0.02 0.17 -0.75 4.34 3.43 1xblA13 ALA 29 HB3 -0.45 0.03 0.10 -0.04 1.41 1.04 1xblA13 MET 30 H -0.22 0.36 -0.24 -0.55 8.47 7.83 1xblA13 MET 30 HA -0.03 -0.01 0.52 -0.75 4.52 4.25 1xblA13 MET 30 HB2 -0.08 -0.05 0.06 -0.04 2.15 2.03 1xblA13 MET 30 HB3 -0.08 -0.03 0.10 -0.04 2.03 1.98 1xblA13 MET 30 HG2 -0.13 0.18 0.11 -0.04 2.63 2.74 1xblA13 MET 30 HG3 -0.11 0.07 0.00 -0.04 2.56 2.48 1xblA13 MET 30 HE3 -0.06 0.01 -0.00 -0.04 2.10 2.01 1xblA13 LYS 31 H -0.35 0.42 -0.32 -0.55 8.42 7.62 1xblA13 LYS 31 HA -0.11 -0.03 0.28 -0.75 4.32 3.72 1xblA13 LYS 31 HB2 -0.14 0.14 0.22 -0.04 1.87 2.05 1xblA13 LYS 31 HB3 -0.23 0.04 0.11 -0.04 1.79 1.68 1xblA13 LYS 31 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 1xblA13 LYS 31 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.42 1xblA13 LYS 31 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1xblA13 LYS 31 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1xblA13 LYS 31 HE2 0.11 0.04 -0.00 -0.04 2.99 3.10 1xblA13 LYS 31 HE3 0.25 0.03 -0.03 -0.04 2.99 3.20 1xblA13 TYR 32 H -1.06 0.36 -0.27 -0.55 8.29 6.76 1xblA13 TYR 32 HA 0.02 0.14 0.70 -0.75 4.56 4.67 1xblA13 TYR 32 HB2 0.02 -0.18 0.15 -0.04 3.06 3.01 1xblA13 TYR 32 HB3 0.01 0.01 -0.02 -0.04 2.98 2.94 1xblA13 TYR 32 HD2 0.03 -0.06 -0.09 -0.04 7.15 6.98 1xblA13 TYR 32 HE2 0.11 -0.04 -0.07 -0.04 6.85 6.81 1xblA13 HIS 33 H -0.06 0.53 -0.32 -0.55 8.41 8.01 1xblA13 HIS 33 HA -0.06 0.21 0.33 -0.75 4.63 4.36 1xblA13 HIS 33 HB2 -0.09 0.16 0.24 -0.04 3.26 3.54 1xblA13 HIS 33 HB3 -0.04 -0.08 0.17 -0.04 3.20 3.21 1xblA13 HIS 33 HD2 -0.05 0.05 -0.03 -0.04 6.97 6.91 1xblA13 HIS 33 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1xblA13 PRO 34 HA -0.01 0.08 -0.03 -0.51 4.44 3.97 1xblA13 PRO 34 HB2 -0.13 -0.10 0.07 -0.04 2.28 2.07 1xblA13 PRO 34 HB3 0.06 0.05 -0.19 -0.04 2.02 1.90 1xblA13 PRO 34 HG2 -0.40 -0.01 -0.02 -0.04 2.03 1.56 1xblA13 PRO 34 HG3 -0.19 0.04 0.01 -0.04 2.03 1.86 1xblA13 PRO 34 HD2 -0.32 0.06 0.08 -0.04 3.68 3.46 1xblA13 PRO 34 HD3 0.16 0.24 -0.04 -0.04 3.65 3.97 1xblA13 ASP 35 H -0.11 0.52 -0.18 -0.55 8.40 8.08 1xblA13 ASP 35 HA -0.09 0.15 0.74 -0.75 4.63 4.68 1xblA13 ASP 35 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1xblA13 ASP 35 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1xblA13 ARG 36 H 0.05 0.21 0.07 -0.55 8.46 8.24 1xblA13 ARG 36 HA 0.00 0.11 0.43 -0.75 4.34 4.12 1xblA13 ARG 36 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 1xblA13 ARG 36 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 1xblA13 ARG 36 HG2 0.05 0.01 0.10 -0.04 1.67 1.80 1xblA13 ARG 36 HG3 0.03 0.03 0.08 -0.04 1.67 1.76 1xblA13 ARG 36 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 1xblA13 ARG 36 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 1xblA13 ASN 37 H -0.02 0.56 -0.80 -0.55 8.53 7.72 1xblA13 ASN 37 HA 0.01 0.21 0.75 -0.75 4.76 4.96 1xblA13 ASN 37 HB2 0.01 -0.12 0.12 -0.04 2.88 2.85 1xblA13 ASN 37 HB3 0.00 0.12 -0.13 -0.04 2.79 2.74 1xblA13 ASN 37 HD21 -0.06 0.47 -0.12 -0.04 7.03 7.27 1xblA13 ASN 37 HD22 -0.06 -0.05 -0.05 -0.04 7.74 7.53 1xblA13 GLN 38 H -0.01 0.17 -0.11 -0.55 8.47 7.97 1xblA13 GLN 38 HA -0.02 0.00 0.30 -0.75 4.36 3.88 1xblA13 GLN 38 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.27 1xblA13 GLN 38 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1xblA13 GLN 38 HG2 -0.03 0.20 0.19 -0.04 2.40 2.72 1xblA13 GLN 38 HG3 -0.02 0.00 0.08 -0.04 2.39 2.41 1xblA13 GLN 38 HE21 -0.05 0.12 0.10 -0.04 6.97 7.09 1xblA13 GLN 38 HE22 -0.05 -0.02 0.04 -0.04 7.69 7.62 1xblA13 GLY 39 H -0.02 0.10 0.21 -0.55 8.43 8.18 1xblA13 GLY 39 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1xblA13 GLY 39 HA3 -0.01 0.18 0.68 -0.51 4.01 4.35 1xblA13 ASP 40 H -0.01 0.42 -0.08 -0.55 8.40 8.19 1xblA13 ASP 40 HA -0.00 0.11 0.43 -0.75 4.63 4.41 1xblA13 ASP 40 HB2 0.00 0.10 0.14 -0.04 2.71 2.92 1xblA13 ASP 40 HB3 -0.00 0.05 0.28 -0.04 2.70 2.99 1xblA13 LYS 41 H -0.01 0.27 0.07 -0.55 8.42 8.19 1xblA13 LYS 41 HA -0.03 -0.02 0.31 -0.75 4.32 3.83 1xblA13 LYS 41 HB2 -0.02 0.11 -0.34 -0.04 1.87 1.59 1xblA13 LYS 41 HB3 -0.01 0.17 0.11 -0.04 1.79 2.01 1xblA13 LYS 41 HG2 -0.02 -0.14 0.13 -0.04 1.46 1.39 1xblA13 LYS 41 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1xblA13 LYS 41 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xblA13 LYS 41 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1xblA13 LYS 41 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1xblA13 LYS 41 HE3 -0.01 0.09 -0.01 -0.04 2.99 3.02 1xblA13 GLU 42 H -0.01 0.26 -0.85 -0.55 8.60 7.45 1xblA13 GLU 42 HA -0.03 0.10 0.57 -0.75 4.29 4.18 1xblA13 GLU 42 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.06 1xblA13 GLU 42 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 1xblA13 GLU 42 HG2 -0.02 0.00 0.05 -0.04 2.34 2.34 1xblA13 GLU 42 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 1xblA13 ALA 43 H -0.01 0.10 -0.12 -0.55 8.40 7.82 1xblA13 ALA 43 HA -0.10 0.12 0.28 -0.75 4.34 3.89 1xblA13 ALA 43 HB3 0.09 0.09 0.06 -0.04 1.41 1.61 1xblA13 GLU 44 H -0.04 -0.03 -0.40 -0.55 8.60 7.59 1xblA13 GLU 44 HA -0.09 0.12 0.47 -0.75 4.29 4.03 1xblA13 GLU 44 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.04 1xblA13 GLU 44 HB3 -0.05 0.10 0.13 -0.04 1.99 2.14 1xblA13 GLU 44 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.11 1xblA13 GLU 44 HG3 -0.14 0.05 0.03 -0.04 2.34 2.24 1xblA13 ALA 45 H -0.04 0.72 0.01 -0.55 8.40 8.55 1xblA13 ALA 45 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1xblA13 ALA 45 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 1xblA13 LYS 46 H -0.11 0.64 -0.28 -0.55 8.42 8.12 1xblA13 LYS 46 HA -0.12 -0.00 0.46 -0.75 4.32 3.90 1xblA13 LYS 46 HB2 -0.17 0.03 0.05 -0.04 1.87 1.73 1xblA13 LYS 46 HB3 -0.51 0.07 0.07 -0.04 1.79 1.38 1xblA13 LYS 46 HG2 -0.45 0.04 -0.08 -0.04 1.46 0.93 1xblA13 LYS 46 HG3 -0.16 -0.06 0.04 -0.04 1.46 1.24 1xblA13 LYS 46 HD2 -0.12 -0.00 -0.07 -0.04 1.69 1.46 1xblA13 LYS 46 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.61 1xblA13 LYS 46 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1xblA13 LYS 46 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1xblA13 PHE 47 H -0.14 0.58 -0.10 -0.55 8.34 8.13 1xblA13 PHE 47 HA -0.09 0.01 0.52 -0.75 4.62 4.30 1xblA13 PHE 47 HB2 0.09 0.08 0.16 -0.04 3.15 3.44 1xblA13 PHE 47 HB3 -0.04 0.16 0.23 -0.04 3.06 3.38 1xblA13 PHE 47 HD2 0.07 0.05 -0.18 -0.04 7.28 7.18 1xblA13 PHE 47 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 1xblA13 PHE 47 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1xblA13 LYS 48 H 0.11 0.34 -0.51 -0.55 8.42 7.81 1xblA13 LYS 48 HA 0.19 0.01 0.32 -0.75 4.32 4.10 1xblA13 LYS 48 HB2 0.04 0.16 0.19 -0.04 1.87 2.22 1xblA13 LYS 48 HB3 0.05 -0.07 -0.00 -0.04 1.79 1.73 1xblA13 LYS 48 HG2 0.15 -0.04 0.00 -0.04 1.46 1.53 1xblA13 LYS 48 HG3 0.10 0.25 0.05 -0.04 1.46 1.82 1xblA13 LYS 48 HD2 0.02 -0.00 0.01 -0.04 1.69 1.69 1xblA13 LYS 48 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1xblA13 LYS 48 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xblA13 LYS 48 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1xblA13 GLU 49 H -0.01 0.64 0.05 -0.55 8.60 8.74 1xblA13 GLU 49 HA -0.01 -0.02 0.37 -0.75 4.29 3.89 1xblA13 GLU 49 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 1xblA13 GLU 49 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 1xblA13 GLU 49 HG2 -0.06 0.13 0.25 -0.04 2.34 2.63 1xblA13 GLU 49 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.21 1xblA13 ILE 50 H -0.04 0.66 -0.22 -0.55 8.25 8.10 1xblA13 ILE 50 HA 0.03 -0.02 0.34 -0.75 4.18 3.77 1xblA13 ILE 50 HB -0.04 0.11 0.10 -0.04 1.89 2.03 1xblA13 ILE 50 HG12 0.03 0.00 -0.12 -0.04 1.49 1.36 1xblA13 ILE 50 HG13 -0.05 -0.03 -0.00 -0.04 1.21 1.09 1xblA13 ILE 50 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.84 1xblA13 ILE 50 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1xblA13 LYS 51 H -0.07 0.65 -0.18 -0.55 8.42 8.27 1xblA13 LYS 51 HA -0.14 0.01 0.36 -0.75 4.32 3.80 1xblA13 LYS 51 HB2 -0.43 0.07 0.12 -0.04 1.87 1.59 1xblA13 LYS 51 HB3 -0.05 0.03 0.13 -0.04 1.79 1.86 1xblA13 LYS 51 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.19 1xblA13 LYS 51 HG3 -0.35 -0.03 0.03 -0.04 1.46 1.07 1xblA13 LYS 51 HD2 -0.18 0.02 -0.02 -0.04 1.69 1.46 1xblA13 LYS 51 HD3 0.15 -0.01 -0.05 -0.04 1.68 1.73 1xblA13 LYS 51 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1xblA13 LYS 51 HE3 0.15 -0.01 -0.03 -0.04 2.99 3.06 1xblA13 GLU 52 H -0.00 0.81 -0.03 -0.55 8.60 8.83 1xblA13 GLU 52 HA 0.00 0.02 0.48 -0.75 4.29 4.03 1xblA13 GLU 52 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1xblA13 GLU 52 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 1xblA13 GLU 52 HG2 -0.07 -0.02 -0.14 -0.04 2.34 2.07 1xblA13 GLU 52 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1xblA13 ALA 53 H -0.02 0.65 -0.12 -0.55 8.40 8.37 1xblA13 ALA 53 HA -0.11 -0.05 0.43 -0.75 4.34 3.85 1xblA13 ALA 53 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1xblA13 TYR 54 H 0.09 0.67 -0.21 -0.55 8.29 8.29 1xblA13 TYR 54 HA -0.15 -0.04 0.33 -0.75 4.56 3.95 1xblA13 TYR 54 HB2 -0.11 -0.06 0.07 -0.04 3.06 2.91 1xblA13 TYR 54 HB3 -0.20 0.14 0.22 -0.04 2.98 3.10 1xblA13 TYR 54 HD2 -0.27 0.09 -0.10 -0.04 7.15 6.83 1xblA13 TYR 54 HE2 -0.30 -0.04 -0.04 -0.04 6.85 6.43 1xblA13 GLU 55 H 0.08 0.54 -0.24 -0.55 8.60 8.43 1xblA13 GLU 55 HA -0.22 -0.02 0.32 -0.75 4.29 3.61 1xblA13 GLU 55 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 1xblA13 GLU 55 HB3 0.02 0.14 0.22 -0.04 1.99 2.33 1xblA13 GLU 55 HG2 -0.04 0.08 0.04 -0.04 2.34 2.38 1xblA13 GLU 55 HG3 -0.05 -0.05 -0.25 -0.04 2.34 1.94 1xblA13 VAL 56 H -0.08 0.68 -0.13 -0.55 8.24 8.16 1xblA13 VAL 56 HA -0.07 -0.08 0.41 -0.75 4.13 3.63 1xblA13 VAL 56 HB -0.13 0.17 0.25 -0.04 2.12 2.37 1xblA13 VAL 56 HG13 -0.12 -0.03 -0.03 -0.04 0.97 0.75 1xblA13 VAL 56 HG23 -0.11 -0.03 0.01 -0.04 0.95 0.78 1xblA13 LEU 57 H -0.12 0.59 -0.13 -0.55 8.37 8.16 1xblA13 LEU 57 HA -0.05 0.11 0.35 -0.75 4.35 4.01 1xblA13 LEU 57 HB2 -0.21 0.08 0.19 -0.04 1.64 1.66 1xblA13 LEU 57 HB3 -0.22 -0.12 0.18 -0.04 1.64 1.43 1xblA13 LEU 57 HG -0.11 0.24 0.06 -0.04 1.64 1.79 1xblA13 LEU 57 HD13 -0.67 -0.05 -0.07 -0.04 0.93 0.10 1xblA13 LEU 57 HD23 0.15 0.02 0.05 -0.04 0.89 1.08 1xblA13 THR 58 H -0.10 0.52 -0.01 -0.55 8.28 8.15 1xblA13 THR 58 HA -0.11 0.03 0.51 -0.75 4.39 4.06 1xblA13 THR 58 HB -0.16 -0.12 0.14 -0.04 4.32 4.14 1xblA13 THR 58 HG23 -0.39 0.06 -0.19 -0.04 1.22 0.66 1xblA13 ASP 59 H -0.05 0.33 0.12 -0.55 8.40 8.26 1xblA13 ASP 59 HA -0.03 0.18 0.24 -0.75 4.63 4.27 1xblA13 ASP 59 HB2 -0.03 0.15 0.17 -0.04 2.71 2.96 1xblA13 ASP 59 HB3 -0.01 -0.17 0.21 -0.04 2.70 2.69 1xblA13 SER 60 H -0.02 0.53 -0.58 -0.55 8.46 7.84 1xblA13 SER 60 HA 0.00 0.04 0.28 -0.75 4.49 4.06 1xblA13 SER 60 HB2 0.00 0.01 0.04 -0.04 3.95 3.97 1xblA13 SER 60 HB3 0.01 0.08 0.23 -0.04 3.93 4.22 1xblA13 GLN 61 H 0.02 0.52 -0.68 -0.55 8.47 7.78 1xblA13 GLN 61 HA 0.03 0.19 0.77 -0.75 4.36 4.60 1xblA13 GLN 61 HB2 0.05 0.11 -0.06 -0.04 2.15 2.21 1xblA13 GLN 61 HB3 0.04 0.07 0.19 -0.04 2.02 2.28 1xblA13 GLN 61 HG2 0.01 -0.06 0.08 -0.04 2.40 2.39 1xblA13 GLN 61 HG3 -0.02 -0.21 -0.02 -0.04 2.39 2.10 1xblA13 GLN 61 HE21 0.17 0.05 0.00 -0.04 6.97 7.15 1xblA13 GLN 61 HE22 0.36 0.05 -0.03 -0.04 7.69 8.02 1xblA13 LYS 62 H 0.03 0.18 0.13 -0.55 8.42 8.20 1xblA13 LYS 62 HA 0.03 -0.05 0.42 -0.75 4.32 3.96 1xblA13 LYS 62 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.92 1xblA13 LYS 62 HB3 -0.02 0.07 0.26 -0.04 1.79 2.07 1xblA13 LYS 62 HG2 0.02 -0.02 0.14 -0.04 1.46 1.56 1xblA13 LYS 62 HG3 0.01 -0.01 0.17 -0.04 1.46 1.59 1xblA13 LYS 62 HD2 -0.01 0.03 0.12 -0.04 1.69 1.78 1xblA13 LYS 62 HD3 -0.02 0.01 0.11 -0.04 1.68 1.75 1xblA13 LYS 62 HE2 0.03 -0.02 0.05 -0.04 2.99 3.02 1xblA13 LYS 62 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1xblA13 ARG 63 H 0.05 -0.16 -0.11 -0.55 8.46 7.68 1xblA13 ARG 63 HA 0.22 0.05 0.34 -0.75 4.34 4.20 1xblA13 ARG 63 HB2 0.22 0.15 0.41 -0.04 1.90 2.64 1xblA13 ARG 63 HB3 0.21 0.15 -0.01 -0.04 1.80 2.11 1xblA13 ARG 63 HG2 0.34 -0.05 0.08 -0.04 1.67 1.99 1xblA13 ARG 63 HG3 0.46 0.05 0.10 -0.04 1.67 2.24 1xblA13 ARG 63 HD2 0.08 -0.07 -0.24 -0.04 3.22 2.94 1xblA13 ARG 63 HD3 0.05 -0.06 -0.26 -0.04 3.22 2.90 1xblA13 ALA 64 H 0.04 0.35 -0.11 -0.55 8.40 8.13 1xblA13 ALA 64 HA -0.05 0.16 0.46 -0.75 4.34 4.16 1xblA13 ALA 64 HB3 -0.06 0.05 0.09 -0.04 1.41 1.45 1xblA13 ALA 65 H -0.09 -0.08 -0.25 -0.55 8.40 7.43 1xblA13 ALA 65 HA -0.74 -0.06 0.68 -0.75 4.34 3.48 1xblA13 ALA 65 HB3 -0.11 0.06 -0.19 -0.04 1.41 1.13 1xblA13 TYR 66 H 0.08 -0.03 -0.26 -0.55 8.29 7.52 1xblA13 TYR 66 HA -0.08 -0.03 0.28 -0.75 4.56 3.98 1xblA13 TYR 66 HB2 0.08 -0.11 0.11 -0.04 3.06 3.10 1xblA13 TYR 66 HB3 0.10 0.12 0.08 -0.04 2.98 3.25 1xblA13 TYR 66 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1xblA13 TYR 66 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1xblA13 ASP 67 H 0.01 0.18 -0.41 -0.55 8.40 7.63 1xblA13 ASP 67 HA -0.04 0.07 0.62 -0.75 4.63 4.53 1xblA13 ASP 67 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1xblA13 ASP 67 HB3 -0.10 0.07 0.19 -0.04 2.70 2.82 1xblA13 GLN 68 H -0.29 0.38 0.06 -0.55 8.47 8.07 1xblA13 GLN 68 HA -0.11 0.11 0.36 -0.75 4.36 3.96 1xblA13 GLN 68 HB2 -0.54 0.16 0.26 -0.04 2.15 1.99 1xblA13 GLN 68 HB3 -0.74 -0.09 0.16 -0.04 2.02 1.32 1xblA13 GLN 68 HG2 0.00 0.03 0.03 -0.04 2.40 2.41 1xblA13 GLN 68 HG3 -0.09 0.01 0.01 -0.04 2.39 2.28 1xblA13 GLN 68 HE21 -0.21 0.04 0.02 -0.04 6.97 6.78 1xblA13 GLN 68 HE22 0.09 -0.01 -0.00 -0.04 7.69 7.72 1xblA13 TYR 69 H -0.88 0.02 0.21 -0.55 8.29 7.09 1xblA13 TYR 69 HA -0.14 0.17 0.58 -0.75 4.56 4.41 1xblA13 TYR 69 HB2 -0.79 -0.12 0.18 -0.04 3.06 2.29 1xblA13 TYR 69 HB3 -0.73 0.09 -0.00 -0.04 2.98 2.29 1xblA13 TYR 69 HD2 -0.26 0.02 -0.03 -0.04 7.15 6.84 1xblA13 TYR 69 HE2 -0.09 0.03 -0.01 -0.04 6.85 6.73 1xblA13 GLY 70 H -0.23 0.75 -0.48 -0.55 8.43 7.92 1xblA13 GLY 70 HA2 -0.30 0.01 -0.11 -0.51 4.01 3.10 1xblA13 GLY 70 HA3 -0.38 0.08 0.15 -0.51 4.01 3.35 1xblA13 HIS 71 H -0.32 0.16 -0.14 -0.55 8.41 7.57 1xblA13 HIS 71 HA 0.02 0.11 0.60 -0.75 4.63 4.60 1xblA13 HIS 71 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 1xblA13 HIS 71 HB3 0.03 0.03 0.09 -0.04 3.20 3.30 1xblA13 HIS 71 HD2 0.05 0.01 -0.05 -0.04 6.97 6.94 1xblA13 HIS 71 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 1xblA13 ALA 72 H 0.06 0.45 0.02 -0.55 8.40 8.38 1xblA13 ALA 72 HA 0.09 0.02 0.28 -0.75 4.34 3.97 1xblA13 ALA 72 HB3 0.15 0.06 0.09 -0.04 1.41 1.68 1xblA13 ALA 73 H 0.04 0.37 -0.43 -0.55 8.40 7.84 1xblA13 ALA 73 HA 0.07 0.12 0.19 -0.75 4.34 3.97 1xblA13 ALA 73 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.26 1xblA13 PHE 74 H 0.36 -0.01 -0.26 -0.55 8.34 7.88 1xblA13 PHE 74 HA 0.03 0.18 0.57 -0.75 4.62 4.65 1xblA13 PHE 74 HB2 0.04 0.05 0.12 -0.04 3.15 3.32 1xblA13 PHE 74 HB3 0.12 0.01 -0.00 -0.04 3.06 3.15 1xblA13 PHE 74 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.08 1xblA13 PHE 74 HE2 -0.18 0.01 -0.05 -0.04 7.38 7.12 1xblA13 PHE 74 HZ -0.20 0.01 -0.03 -0.04 7.32 7.06 1xblA13 GLU 75 H 0.29 0.45 -0.67 -0.55 8.60 8.12 1xblA13 GLU 75 HA -0.04 0.17 0.72 -0.75 4.29 4.38 1xblA13 GLU 75 HB2 0.35 -0.15 -0.03 -0.04 2.09 2.22 1xblA13 GLU 75 HB3 0.12 0.01 0.11 -0.04 1.99 2.19 1xblA13 GLU 75 HG2 -0.07 0.04 0.07 -0.04 2.34 2.35 1xblA13 GLU 75 HG3 -0.16 -0.03 -0.10 -0.04 2.34 2.00 1xblA13 GLN 76 H 0.08 0.20 -0.26 -0.55 8.47 7.95 1xblA13 GLN 76 HA 0.05 0.08 0.33 -0.75 4.36 4.08 1xblA13 GLN 76 HB2 0.04 0.04 0.04 -0.04 2.15 2.23 1xblA13 GLN 76 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1xblA13 GLN 76 HG2 0.06 -0.03 0.03 -0.04 2.40 2.41 1xblA13 GLN 76 HG3 0.08 0.04 0.08 -0.04 2.39 2.55 1xblA13 GLN 76 HE21 0.06 0.49 0.19 -0.04 6.97 7.67 1xblA13 GLN 76 HE22 0.03 -0.07 0.05 -0.04 7.69 7.65