============================================================================= 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 -1.277 7.324 -0.165 -99.200 -91.000 TYR 6 0.840 7.085 5.077 -2.284 -99.200 -91.000 TYR 24 0.840 -2.149 -6.054 -1.418 -99.200 -91.000 TYR 31 0.840 -2.305 -6.624 7.585 -99.200 -91.000 HIS 32 0.900 -3.048 -15.092 6.938 -99.200 -91.000 PHE 46 1.000 -6.632 -6.490 2.413 -99.200 -91.000 TYR 53 0.840 -1.856 -3.548 -5.269 -99.200 -91.000 TYR 65 0.840 5.580 11.354 -1.877 -99.200 -91.000 TYR 68 0.840 6.229 21.318 -3.516 -99.200 -91.000 HIS 70 0.900 -0.269 16.487 1.628 -99.200 -91.000 PHE 73 1.000 -3.831 15.694 -9.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA19 ALA 2 HA -0.06 -0.08 0.22 -0.75 4.34 3.65 1xblA19 ALA 2 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.33 1xblA19 LYS 3 H -0.13 0.23 0.15 -0.55 8.42 8.11 1xblA19 LYS 3 HA -1.10 0.13 0.45 -0.75 4.32 3.04 1xblA19 LYS 3 HB2 -0.07 -0.04 -0.01 -0.04 1.87 1.72 1xblA19 LYS 3 HB3 -0.23 0.19 -0.03 -0.04 1.79 1.68 1xblA19 LYS 3 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 1xblA19 LYS 3 HG3 0.04 -0.10 -0.09 -0.04 1.46 1.26 1xblA19 LYS 3 HD2 0.11 0.01 -0.07 -0.04 1.69 1.69 1xblA19 LYS 3 HD3 0.01 0.08 -0.06 -0.04 1.68 1.67 1xblA19 LYS 3 HE2 0.11 -0.07 -0.04 -0.04 2.99 2.95 1xblA19 LYS 3 HE3 0.05 0.04 -0.03 -0.04 2.99 3.00 1xblA19 GLN 4 H 0.25 0.17 0.02 -0.55 8.47 8.36 1xblA19 GLN 4 HA -0.28 0.16 0.24 -0.75 4.36 3.72 1xblA19 GLN 4 HB2 0.23 0.06 0.06 -0.04 2.15 2.46 1xblA19 GLN 4 HB3 0.15 -0.06 0.20 -0.04 2.02 2.27 1xblA19 GLN 4 HG2 -1.17 0.01 -0.16 -0.04 2.40 1.03 1xblA19 GLN 4 HG3 -0.22 0.06 -0.02 -0.04 2.39 2.16 1xblA19 GLN 4 HE21 -0.08 0.02 0.17 -0.04 6.97 7.04 1xblA19 GLN 4 HE22 0.11 -0.00 0.09 -0.04 7.69 7.84 1xblA19 ASP 5 H -0.28 0.70 0.49 -0.55 8.40 8.75 1xblA19 ASP 5 HA -0.93 0.10 0.81 -0.75 4.63 3.85 1xblA19 ASP 5 HB2 -0.17 0.10 0.07 -0.04 2.71 2.67 1xblA19 ASP 5 HB3 -0.13 0.12 0.16 -0.04 2.70 2.80 1xblA19 TYR 6 H -0.40 0.12 0.13 -0.55 8.29 7.59 1xblA19 TYR 6 HA -0.09 0.21 0.71 -0.75 4.56 4.64 1xblA19 TYR 6 HB2 -0.24 0.03 0.01 -0.04 3.06 2.82 1xblA19 TYR 6 HB3 -0.10 0.03 0.13 -0.04 2.98 3.00 1xblA19 TYR 6 HD2 -0.14 -0.00 -0.06 -0.04 7.15 6.91 1xblA19 TYR 6 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 1xblA19 TYR 7 H -0.03 0.03 0.07 -0.55 8.29 7.80 1xblA19 TYR 7 HA 0.05 0.15 0.37 -0.75 4.56 4.37 1xblA19 TYR 7 HB2 -0.00 -0.05 0.05 -0.04 3.06 3.01 1xblA19 TYR 7 HB3 0.03 0.23 -0.28 -0.04 2.98 2.92 1xblA19 TYR 7 HD2 0.02 0.04 -0.01 -0.04 7.15 7.17 1xblA19 TYR 7 HE2 0.12 0.24 -0.07 -0.04 6.85 7.10 1xblA19 GLU 8 H 0.12 0.05 -0.16 -0.55 8.60 8.06 1xblA19 GLU 8 HA 0.09 0.16 0.35 -0.75 4.29 4.13 1xblA19 GLU 8 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 1xblA19 GLU 8 HB3 0.05 0.09 -0.05 -0.04 1.99 2.03 1xblA19 GLU 8 HG2 0.05 0.05 0.03 -0.04 2.34 2.42 1xblA19 GLU 8 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 1xblA19 ILE 9 H 0.08 -0.06 -0.40 -0.55 8.25 7.32 1xblA19 ILE 9 HA 0.07 0.08 0.47 -0.75 4.18 4.04 1xblA19 ILE 9 HB 0.14 -0.02 0.04 -0.04 1.89 2.00 1xblA19 ILE 9 HG12 0.06 0.03 0.02 -0.04 1.49 1.56 1xblA19 ILE 9 HG13 0.05 -0.08 -0.00 -0.04 1.21 1.13 1xblA19 ILE 9 HG23 0.09 0.01 -0.23 -0.04 0.93 0.76 1xblA19 ILE 9 HD13 0.13 0.03 0.07 -0.04 0.88 1.06 1xblA19 LEU 10 H 0.13 0.39 -0.28 -0.55 8.37 8.06 1xblA19 LEU 10 HA 0.14 0.07 0.46 -0.75 4.35 4.26 1xblA19 LEU 10 HB2 0.13 0.02 0.08 -0.04 1.64 1.83 1xblA19 LEU 10 HB3 0.16 -0.02 0.04 -0.04 1.64 1.77 1xblA19 LEU 10 HG 0.18 0.04 0.07 -0.04 1.64 1.89 1xblA19 LEU 10 HD13 0.21 -0.04 0.03 -0.04 0.93 1.09 1xblA19 LEU 10 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.98 1xblA19 GLY 11 H 0.11 0.28 -0.24 -0.55 8.43 8.03 1xblA19 GLY 11 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 1xblA19 GLY 11 HA3 0.08 0.07 0.20 -0.51 4.01 3.85 1xblA19 VAL 12 H 0.09 0.34 0.09 -0.55 8.24 8.21 1xblA19 VAL 12 HA 0.03 0.11 0.64 -0.75 4.13 4.16 1xblA19 VAL 12 HB 0.07 0.14 -0.28 -0.04 2.12 2.01 1xblA19 VAL 12 HG13 0.15 -0.02 -0.26 -0.04 0.97 0.80 1xblA19 VAL 12 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 1xblA19 SER 13 H -0.02 0.13 0.10 -0.55 8.46 8.13 1xblA19 SER 13 HA -0.03 0.12 0.38 -0.75 4.49 4.20 1xblA19 SER 13 HB2 -0.04 0.07 0.09 -0.04 3.95 4.04 1xblA19 SER 13 HB3 -0.09 -0.04 -0.00 -0.04 3.93 3.76 1xblA19 LYS 14 H -0.08 0.20 0.10 -0.55 8.42 8.09 1xblA19 LYS 14 HA -0.32 0.00 0.27 -0.75 4.32 3.52 1xblA19 LYS 14 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 1xblA19 LYS 14 HB3 0.15 0.03 0.21 -0.04 1.79 2.13 1xblA19 LYS 14 HG2 0.15 -0.16 0.04 -0.04 1.46 1.44 1xblA19 LYS 14 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 1xblA19 LYS 14 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1xblA19 LYS 14 HD3 0.04 0.04 0.04 -0.04 1.68 1.76 1xblA19 LYS 14 HE2 0.12 0.02 0.05 -0.04 2.99 3.14 1xblA19 LYS 14 HE3 0.10 -0.06 0.03 -0.04 2.99 3.02 1xblA19 THR 15 H -0.67 0.44 -0.37 -0.55 8.28 7.13 1xblA19 THR 15 HA -0.42 0.10 0.32 -0.75 4.39 3.64 1xblA19 THR 15 HB -0.09 0.19 0.01 -0.04 4.32 4.39 1xblA19 THR 15 HG23 -0.10 -0.03 -0.18 -0.04 1.22 0.86 1xblA19 ALA 16 H -0.85 0.19 0.15 -0.55 8.40 7.34 1xblA19 ALA 16 HA -0.06 -0.00 0.39 -0.75 4.34 3.91 1xblA19 ALA 16 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1xblA19 GLU 17 H 0.02 0.07 0.24 -0.55 8.60 8.39 1xblA19 GLU 17 HA 0.08 0.19 0.67 -0.75 4.29 4.48 1xblA19 GLU 17 HB2 0.04 0.13 0.17 -0.04 2.09 2.38 1xblA19 GLU 17 HB3 0.03 0.03 0.21 -0.04 1.99 2.21 1xblA19 GLU 17 HG2 0.03 -0.21 -0.08 -0.04 2.34 2.03 1xblA19 GLU 17 HG3 0.04 -0.08 0.03 -0.04 2.34 2.29 1xblA19 GLU 18 H 0.07 0.24 0.17 -0.55 8.60 8.54 1xblA19 GLU 18 HA 0.10 0.21 0.31 -0.75 4.29 4.15 1xblA19 GLU 18 HB2 0.06 0.10 0.19 -0.04 2.09 2.39 1xblA19 GLU 18 HB3 0.05 -0.04 0.12 -0.04 1.99 2.07 1xblA19 GLU 18 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 1xblA19 GLU 18 HG3 0.06 0.08 0.03 -0.04 2.34 2.47 1xblA19 ARG 19 H 0.04 0.09 -0.21 -0.55 8.46 7.83 1xblA19 ARG 19 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1xblA19 ARG 19 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1xblA19 ARG 19 HB3 0.02 0.01 -0.01 -0.04 1.80 1.77 1xblA19 ARG 19 HG2 0.01 0.02 0.01 -0.04 1.67 1.68 1xblA19 ARG 19 HG3 0.01 0.02 -0.01 -0.04 1.67 1.66 1xblA19 ARG 19 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1xblA19 ARG 19 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1xblA19 GLU 20 H 0.04 0.27 -0.34 -0.55 8.60 8.03 1xblA19 GLU 20 HA 0.02 0.12 0.57 -0.75 4.29 4.25 1xblA19 GLU 20 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1xblA19 GLU 20 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 1xblA19 GLU 20 HG2 0.03 0.00 -0.12 -0.04 2.34 2.22 1xblA19 GLU 20 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1xblA19 ILE 21 H 0.08 0.50 -0.09 -0.55 8.25 8.19 1xblA19 ILE 21 HA 0.11 -0.03 0.30 -0.75 4.18 3.81 1xblA19 ILE 21 HB 0.11 0.12 0.16 -0.04 1.89 2.25 1xblA19 ILE 21 HG12 0.16 0.01 -0.26 -0.04 1.49 1.36 1xblA19 ILE 21 HG13 0.17 0.23 -0.08 -0.04 1.21 1.48 1xblA19 ILE 21 HG23 0.18 0.02 -0.11 -0.04 0.93 0.98 1xblA19 ILE 21 HD13 0.27 -0.03 -0.06 -0.04 0.88 1.02 1xblA19 ARG 22 H 0.03 0.66 -0.24 -0.55 8.46 8.35 1xblA19 ARG 22 HA -0.23 0.02 0.35 -0.75 4.34 3.73 1xblA19 ARG 22 HB2 -0.01 0.14 0.11 -0.04 1.90 2.09 1xblA19 ARG 22 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.69 1xblA19 ARG 22 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.55 1xblA19 ARG 22 HG3 -0.20 -0.02 0.02 -0.04 1.67 1.43 1xblA19 ARG 22 HD2 -0.11 -0.01 -0.05 -0.04 3.22 3.01 1xblA19 ARG 22 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1xblA19 LYS 23 H 0.01 0.29 -0.25 -0.55 8.42 7.91 1xblA19 LYS 23 HA 0.00 0.02 0.51 -0.75 4.32 4.10 1xblA19 LYS 23 HB2 0.02 0.10 0.24 -0.04 1.87 2.18 1xblA19 LYS 23 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 1xblA19 LYS 23 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1xblA19 LYS 23 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1xblA19 LYS 23 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1xblA19 LYS 23 HD3 0.01 0.19 0.14 -0.04 1.68 1.98 1xblA19 LYS 23 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1xblA19 LYS 23 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1xblA19 ALA 24 H 0.04 0.62 0.01 -0.55 8.40 8.52 1xblA19 ALA 24 HA 0.03 -0.02 0.23 -0.75 4.34 3.83 1xblA19 ALA 24 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1xblA19 TYR 25 H 0.14 0.66 -0.09 -0.55 8.29 8.46 1xblA19 TYR 25 HA 0.06 0.01 0.32 -0.75 4.56 4.20 1xblA19 TYR 25 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 1xblA19 TYR 25 HB3 -0.22 0.16 0.13 -0.04 2.98 3.01 1xblA19 TYR 25 HD2 -0.05 0.07 -0.15 -0.04 7.15 6.98 1xblA19 TYR 25 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.69 1xblA19 LYS 26 H 0.05 0.42 -0.21 -0.55 8.42 8.14 1xblA19 LYS 26 HA -0.26 -0.00 0.53 -0.75 4.32 3.84 1xblA19 LYS 26 HB2 -0.01 0.13 0.22 -0.04 1.87 2.16 1xblA19 LYS 26 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.67 1xblA19 LYS 26 HG2 0.15 0.07 0.09 -0.04 1.46 1.72 1xblA19 LYS 26 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1xblA19 LYS 26 HD2 0.11 -0.01 0.00 -0.04 1.69 1.75 1xblA19 LYS 26 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1xblA19 LYS 26 HE2 -0.12 -0.03 0.06 -0.04 2.99 2.86 1xblA19 LYS 26 HE3 -0.19 0.01 -0.05 -0.04 2.99 2.72 1xblA19 ARG 27 H -0.04 0.64 0.04 -0.55 8.46 8.54 1xblA19 ARG 27 HA -0.08 -0.00 0.44 -0.75 4.34 3.95 1xblA19 ARG 27 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.87 1xblA19 ARG 27 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 1xblA19 ARG 27 HG2 -0.00 -0.10 -0.06 -0.04 1.67 1.47 1xblA19 ARG 27 HG3 -0.00 0.20 0.03 -0.04 1.67 1.85 1xblA19 ARG 27 HD2 0.02 0.06 0.07 -0.04 3.22 3.33 1xblA19 ARG 27 HD3 -0.01 0.01 -0.16 -0.04 3.22 3.03 1xblA19 LEU 28 H -0.05 0.69 -0.12 -0.55 8.37 8.34 1xblA19 LEU 28 HA -0.12 -0.00 0.68 -0.75 4.35 4.15 1xblA19 LEU 28 HB2 0.05 0.14 0.15 -0.04 1.64 1.94 1xblA19 LEU 28 HB3 0.22 -0.10 -0.00 -0.04 1.64 1.72 1xblA19 LEU 28 HG 0.08 -0.11 0.05 -0.04 1.64 1.62 1xblA19 LEU 28 HD13 0.06 -0.03 0.05 -0.04 0.93 0.96 1xblA19 LEU 28 HD23 0.17 -0.05 -0.09 -0.04 0.89 0.88 1xblA19 ALA 29 H -0.25 0.58 -0.05 -0.55 8.40 8.14 1xblA19 ALA 29 HA -0.31 -0.04 0.24 -0.75 4.34 3.47 1xblA19 ALA 29 HB3 -0.36 0.03 0.12 -0.04 1.41 1.15 1xblA19 MET 30 H -0.28 0.49 -0.26 -0.55 8.47 7.87 1xblA19 MET 30 HA -0.48 0.04 0.61 -0.75 4.52 3.93 1xblA19 MET 30 HB2 0.07 -0.06 0.11 -0.04 2.15 2.22 1xblA19 MET 30 HB3 -0.11 -0.01 0.07 -0.04 2.03 1.94 1xblA19 MET 30 HG2 -0.05 -0.09 0.00 -0.04 2.63 2.46 1xblA19 MET 30 HG3 -0.12 0.25 0.05 -0.04 2.56 2.69 1xblA19 MET 30 HE3 -0.05 0.03 0.02 -0.04 2.10 2.06 1xblA19 LYS 31 H -0.46 0.53 -0.37 -0.55 8.42 7.57 1xblA19 LYS 31 HA -0.11 0.03 0.33 -0.75 4.32 3.82 1xblA19 LYS 31 HB2 -0.18 0.19 0.24 -0.04 1.87 2.09 1xblA19 LYS 31 HB3 -0.31 0.03 0.24 -0.04 1.79 1.71 1xblA19 LYS 31 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1xblA19 LYS 31 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.40 1xblA19 LYS 31 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1xblA19 LYS 31 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 1xblA19 LYS 31 HE2 -0.05 0.17 0.02 -0.04 2.99 3.09 1xblA19 LYS 31 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1xblA19 TYR 32 H -1.09 0.34 -0.07 -0.55 8.29 6.93 1xblA19 TYR 32 HA -0.00 0.11 0.57 -0.75 4.56 4.48 1xblA19 TYR 32 HB2 -0.02 -0.06 0.14 -0.04 3.06 3.08 1xblA19 TYR 32 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 1xblA19 TYR 32 HD2 -0.06 -0.04 -0.08 -0.04 7.15 6.93 1xblA19 TYR 32 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 1xblA19 HIS 33 H -0.06 0.28 -1.20 -0.55 8.41 6.88 1xblA19 HIS 33 HA -0.15 0.15 0.21 -0.75 4.63 4.08 1xblA19 HIS 33 HB2 -0.10 0.26 0.05 -0.04 3.26 3.44 1xblA19 HIS 33 HB3 -0.06 -0.13 -0.03 -0.04 3.20 2.93 1xblA19 HIS 33 HD2 -0.07 -0.18 -0.01 -0.04 6.97 6.67 1xblA19 HIS 33 HE1 -0.08 -0.05 0.05 -0.04 7.75 7.62 1xblA19 PRO 34 HA 0.00 0.05 0.33 -0.51 4.44 4.32 1xblA19 PRO 34 HB2 -0.01 0.09 -0.10 -0.04 2.28 2.21 1xblA19 PRO 34 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 1xblA19 PRO 34 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1xblA19 PRO 34 HG3 -0.16 0.04 0.06 -0.04 2.03 1.92 1xblA19 PRO 34 HD2 -0.45 0.10 0.19 -0.04 3.68 3.49 1xblA19 PRO 34 HD3 -0.26 0.17 0.13 -0.04 3.65 3.65 1xblA19 ASP 35 H 0.13 0.11 -0.19 -0.55 8.40 7.91 1xblA19 ASP 35 HA 0.03 0.03 0.29 -0.75 4.63 4.23 1xblA19 ASP 35 HB2 0.03 0.13 -0.12 -0.04 2.71 2.71 1xblA19 ASP 35 HB3 0.02 0.12 0.19 -0.04 2.70 3.00 1xblA19 ARG 36 H 0.01 0.13 0.26 -0.55 8.46 8.31 1xblA19 ARG 36 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1xblA19 ARG 36 HB2 0.00 -0.00 -0.01 -0.04 1.90 1.85 1xblA19 ARG 36 HB3 0.00 0.00 0.06 -0.04 1.80 1.83 1xblA19 ARG 36 HG2 0.01 0.02 0.20 -0.04 1.67 1.86 1xblA19 ARG 36 HG3 0.01 -0.10 -0.02 -0.04 1.67 1.52 1xblA19 ARG 36 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1xblA19 ARG 36 HD3 0.00 0.01 0.04 -0.04 3.22 3.24 1xblA19 ASN 37 H 0.01 0.42 0.07 -0.55 8.53 8.49 1xblA19 ASN 37 HA 0.01 -0.05 0.42 -0.75 4.76 4.38 1xblA19 ASN 37 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 1xblA19 ASN 37 HB3 0.00 0.02 -0.17 -0.04 2.79 2.60 1xblA19 ASN 37 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1xblA19 ASN 37 HD22 0.01 -0.09 -0.03 -0.04 7.74 7.59 1xblA19 GLN 38 H 0.01 -0.01 -0.00 -0.55 8.47 7.92 1xblA19 GLN 38 HA 0.01 0.22 0.59 -0.75 4.36 4.43 1xblA19 GLN 38 HB2 0.01 -0.03 0.17 -0.04 2.15 2.25 1xblA19 GLN 38 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1xblA19 GLN 38 HG2 0.01 -0.04 -0.16 -0.04 2.40 2.16 1xblA19 GLN 38 HG3 0.01 0.04 0.01 -0.04 2.39 2.40 1xblA19 GLN 38 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 1xblA19 GLN 38 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 1xblA19 GLY 39 H 0.01 0.12 0.11 -0.55 8.43 8.12 1xblA19 GLY 39 HA2 0.01 0.19 0.20 -0.51 4.01 3.89 1xblA19 GLY 39 HA3 0.01 -0.01 0.38 -0.51 4.01 3.87 1xblA19 ASP 40 H 0.01 0.41 -0.60 -0.55 8.40 7.66 1xblA19 ASP 40 HA 0.00 0.07 0.64 -0.75 4.63 4.59 1xblA19 ASP 40 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 1xblA19 ASP 40 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1xblA19 LYS 41 H 0.00 -0.04 0.22 -0.55 8.42 8.05 1xblA19 LYS 41 HA 0.01 0.25 0.84 -0.75 4.32 4.67 1xblA19 LYS 41 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 1xblA19 LYS 41 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1xblA19 LYS 41 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1xblA19 LYS 41 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 1xblA19 LYS 41 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1xblA19 LYS 41 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1xblA19 LYS 41 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1xblA19 LYS 41 HE3 0.01 0.04 -0.22 -0.04 2.99 2.78 1xblA19 GLU 42 H -0.00 -0.02 0.15 -0.55 8.60 8.19 1xblA19 GLU 42 HA -0.01 0.10 0.30 -0.75 4.29 3.93 1xblA19 GLU 42 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1xblA19 GLU 42 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 1xblA19 GLU 42 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 1xblA19 GLU 42 HG3 -0.00 -0.05 0.12 -0.04 2.34 2.37 1xblA19 ALA 43 H -0.01 0.07 -0.16 -0.55 8.40 7.74 1xblA19 ALA 43 HA -0.10 0.11 0.39 -0.75 4.34 3.98 1xblA19 ALA 43 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 1xblA19 GLU 44 H 0.01 0.12 -0.37 -0.55 8.60 7.81 1xblA19 GLU 44 HA 0.14 0.09 0.45 -0.75 4.29 4.22 1xblA19 GLU 44 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1xblA19 GLU 44 HB3 0.03 0.12 0.13 -0.04 1.99 2.23 1xblA19 GLU 44 HG2 0.05 -0.03 -0.26 -0.04 2.34 2.06 1xblA19 GLU 44 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.38 1xblA19 ALA 45 H 0.01 0.59 -0.08 -0.55 8.40 8.37 1xblA19 ALA 45 HA 0.00 0.02 0.20 -0.75 4.34 3.81 1xblA19 ALA 45 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1xblA19 LYS 46 H -0.04 0.68 -0.19 -0.55 8.42 8.31 1xblA19 LYS 46 HA -0.05 -0.02 0.51 -0.75 4.32 4.01 1xblA19 LYS 46 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.81 1xblA19 LYS 46 HB3 -0.27 0.12 0.14 -0.04 1.79 1.74 1xblA19 LYS 46 HG2 -0.23 0.00 -0.08 -0.04 1.46 1.12 1xblA19 LYS 46 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 1xblA19 LYS 46 HD2 -0.59 0.04 -0.03 -0.04 1.69 1.08 1xblA19 LYS 46 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.53 1xblA19 LYS 46 HE2 -0.13 -0.02 -0.06 -0.04 2.99 2.74 1xblA19 LYS 46 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 1xblA19 PHE 47 H 0.03 0.58 -0.14 -0.55 8.34 8.25 1xblA19 PHE 47 HA -0.05 0.01 0.47 -0.75 4.62 4.30 1xblA19 PHE 47 HB2 -0.05 0.05 0.13 -0.04 3.15 3.25 1xblA19 PHE 47 HB3 -0.02 0.12 0.23 -0.04 3.06 3.35 1xblA19 PHE 47 HD2 0.08 -0.01 0.02 -0.04 7.28 7.33 1xblA19 PHE 47 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.27 1xblA19 PHE 47 HZ 0.13 -0.01 -0.02 -0.04 7.32 7.38 1xblA19 LYS 48 H 0.02 0.51 -0.26 -0.55 8.42 8.14 1xblA19 LYS 48 HA -0.18 0.00 0.41 -0.75 4.32 3.79 1xblA19 LYS 48 HB2 -0.03 0.13 0.17 -0.04 1.87 2.09 1xblA19 LYS 48 HB3 -0.07 -0.07 -0.00 -0.04 1.79 1.61 1xblA19 LYS 48 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.31 1xblA19 LYS 48 HG3 0.01 0.21 -0.07 -0.04 1.46 1.57 1xblA19 LYS 48 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.47 1xblA19 LYS 48 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1xblA19 LYS 48 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xblA19 LYS 48 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1xblA19 GLU 49 H -0.03 0.69 0.02 -0.55 8.60 8.74 1xblA19 GLU 49 HA -0.06 -0.04 0.45 -0.75 4.29 3.89 1xblA19 GLU 49 HB2 0.00 0.18 0.21 -0.04 2.09 2.44 1xblA19 GLU 49 HB3 0.03 -0.07 -0.02 -0.04 1.99 1.89 1xblA19 GLU 49 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1xblA19 GLU 49 HG3 -0.01 0.17 0.08 -0.04 2.34 2.54 1xblA19 ILE 50 H 0.02 0.66 -0.13 -0.55 8.25 8.26 1xblA19 ILE 50 HA 0.10 -0.02 0.33 -0.75 4.18 3.84 1xblA19 ILE 50 HB 0.21 0.09 0.12 -0.04 1.89 2.27 1xblA19 ILE 50 HG12 0.13 0.13 -0.02 -0.04 1.49 1.68 1xblA19 ILE 50 HG13 0.06 0.04 0.06 -0.04 1.21 1.33 1xblA19 ILE 50 HG23 0.27 -0.01 0.01 -0.04 0.93 1.17 1xblA19 ILE 50 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.89 1xblA19 LYS 51 H -0.04 0.64 -0.20 -0.55 8.42 8.26 1xblA19 LYS 51 HA 0.12 0.00 0.42 -0.75 4.32 4.11 1xblA19 LYS 51 HB2 -0.43 0.09 0.12 -0.04 1.87 1.61 1xblA19 LYS 51 HB3 -0.25 0.06 0.21 -0.04 1.79 1.77 1xblA19 LYS 51 HG2 -0.25 -0.05 -0.19 -0.04 1.46 0.93 1xblA19 LYS 51 HG3 -0.16 -0.03 0.02 -0.04 1.46 1.25 1xblA19 LYS 51 HD2 -0.39 0.02 -0.04 -0.04 1.69 1.25 1xblA19 LYS 51 HD3 -0.21 -0.02 -0.03 -0.04 1.68 1.38 1xblA19 LYS 51 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.87 1xblA19 LYS 51 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 1xblA19 GLU 52 H -0.16 0.76 -0.08 -0.55 8.60 8.57 1xblA19 GLU 52 HA -0.29 0.01 0.40 -0.75 4.29 3.66 1xblA19 GLU 52 HB2 -0.19 0.06 0.10 -0.04 2.09 2.02 1xblA19 GLU 52 HB3 -0.26 0.05 0.13 -0.04 1.99 1.87 1xblA19 GLU 52 HG2 -0.40 -0.06 -0.12 -0.04 2.34 1.71 1xblA19 GLU 52 HG3 -0.25 -0.03 0.02 -0.04 2.34 2.05 1xblA19 ALA 53 H -0.21 0.77 -0.07 -0.55 8.40 8.34 1xblA19 ALA 53 HA -0.45 -0.12 0.40 -0.75 4.34 3.41 1xblA19 ALA 53 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1xblA19 TYR 54 H 0.03 0.72 -0.21 -0.55 8.29 8.28 1xblA19 TYR 54 HA -0.06 -0.06 0.31 -0.75 4.56 4.00 1xblA19 TYR 54 HB2 -0.05 -0.05 0.03 -0.04 3.06 2.95 1xblA19 TYR 54 HB3 -0.15 0.24 0.18 -0.04 2.98 3.21 1xblA19 TYR 54 HD2 -0.59 -0.03 -0.05 -0.04 7.15 6.43 1xblA19 TYR 54 HE2 -0.37 -0.04 -0.07 -0.04 6.85 6.33 1xblA19 GLU 55 H -0.52 0.51 -0.24 -0.55 8.60 7.82 1xblA19 GLU 55 HA -0.63 0.01 0.41 -0.75 4.29 3.33 1xblA19 GLU 55 HB2 -0.56 -0.05 0.08 -0.04 2.09 1.52 1xblA19 GLU 55 HB3 -0.49 0.18 0.19 -0.04 1.99 1.84 1xblA19 GLU 55 HG2 -0.29 0.02 -0.03 -0.04 2.34 1.99 1xblA19 GLU 55 HG3 -0.26 -0.08 -0.15 -0.04 2.34 1.81 1xblA19 VAL 56 H -0.29 0.64 -0.22 -0.55 8.24 7.82 1xblA19 VAL 56 HA -0.16 -0.08 0.56 -0.75 4.13 3.70 1xblA19 VAL 56 HB -0.35 0.20 0.17 -0.04 2.12 2.10 1xblA19 VAL 56 HG13 0.01 -0.10 -0.13 -0.04 0.97 0.71 1xblA19 VAL 56 HG23 -0.36 -0.01 -0.03 -0.04 0.95 0.51 1xblA19 LEU 57 H -0.11 0.75 -0.03 -0.55 8.37 8.43 1xblA19 LEU 57 HA -0.07 -0.08 0.21 -0.75 4.35 3.66 1xblA19 LEU 57 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 1xblA19 LEU 57 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1xblA19 LEU 57 HG -0.13 0.08 0.02 -0.04 1.64 1.57 1xblA19 LEU 57 HD13 0.01 -0.02 -0.29 -0.04 0.93 0.58 1xblA19 LEU 57 HD23 -0.65 -0.07 -0.07 -0.04 0.89 0.05 1xblA19 THR 58 H -0.03 0.55 -0.40 -0.55 8.28 7.85 1xblA19 THR 58 HA 0.04 0.06 0.39 -0.75 4.39 4.13 1xblA19 THR 58 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 1xblA19 THR 58 HG23 -0.04 -0.05 -0.35 -0.04 1.22 0.75 1xblA19 ASP 59 H 0.03 0.06 -0.08 -0.55 8.40 7.87 1xblA19 ASP 59 HA 0.04 0.22 0.42 -0.75 4.63 4.56 1xblA19 ASP 59 HB2 0.05 -0.06 0.13 -0.04 2.71 2.79 1xblA19 ASP 59 HB3 0.03 0.16 0.49 -0.04 2.70 3.35 1xblA19 SER 60 H 0.01 0.11 -0.19 -0.55 8.46 7.85 1xblA19 SER 60 HA -0.00 0.20 0.57 -0.75 4.49 4.51 1xblA19 SER 60 HB2 -0.04 0.00 0.14 -0.04 3.95 4.01 1xblA19 SER 60 HB3 -0.03 0.22 -0.18 -0.04 3.93 3.91 1xblA19 GLN 61 H -0.05 0.14 0.12 -0.55 8.47 8.13 1xblA19 GLN 61 HA -0.01 0.23 0.63 -0.75 4.36 4.45 1xblA19 GLN 61 HB2 -0.12 0.10 0.03 -0.04 2.15 2.12 1xblA19 GLN 61 HB3 -0.14 -0.03 0.20 -0.04 2.02 2.00 1xblA19 GLN 61 HG2 -0.36 -0.05 -0.10 -0.04 2.40 1.86 1xblA19 GLN 61 HG3 -0.49 -0.02 -0.11 -0.04 2.39 1.74 1xblA19 GLN 61 HE21 -0.29 -0.03 0.02 -0.04 6.97 6.63 1xblA19 GLN 61 HE22 -0.29 0.05 0.01 -0.04 7.69 7.42 1xblA19 LYS 62 H -0.08 0.19 0.16 -0.55 8.42 8.14 1xblA19 LYS 62 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1xblA19 LYS 62 HB2 -0.03 0.03 0.20 -0.04 1.87 2.04 1xblA19 LYS 62 HB3 0.14 0.05 0.04 -0.04 1.79 1.99 1xblA19 LYS 62 HG2 -0.00 0.01 0.07 -0.04 1.46 1.49 1xblA19 LYS 62 HG3 -0.12 -0.02 0.08 -0.04 1.46 1.37 1xblA19 LYS 62 HD2 -0.10 0.04 0.03 -0.04 1.69 1.62 1xblA19 LYS 62 HD3 0.08 0.01 -0.00 -0.04 1.68 1.73 1xblA19 LYS 62 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1xblA19 LYS 62 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1xblA19 ARG 63 H 0.00 0.18 -0.19 -0.55 8.46 7.91 1xblA19 ARG 63 HA 0.10 0.10 0.56 -0.75 4.34 4.35 1xblA19 ARG 63 HB2 -0.04 0.01 -0.10 -0.04 1.90 1.73 1xblA19 ARG 63 HB3 0.01 -0.07 0.24 -0.04 1.80 1.93 1xblA19 ARG 63 HG2 0.00 0.01 -0.02 -0.04 1.67 1.61 1xblA19 ARG 63 HG3 -0.08 0.04 -0.04 -0.04 1.67 1.55 1xblA19 ARG 63 HD2 0.08 -0.15 0.06 -0.04 3.22 3.16 1xblA19 ARG 63 HD3 0.14 0.04 -0.12 -0.04 3.22 3.24 1xblA19 ALA 64 H 0.13 0.36 -0.33 -0.55 8.40 8.01 1xblA19 ALA 64 HA 0.08 0.05 0.28 -0.75 4.34 3.99 1xblA19 ALA 64 HB3 0.07 0.09 0.04 -0.04 1.41 1.58 1xblA19 ALA 65 H 0.13 0.76 0.19 -0.55 8.40 8.93 1xblA19 ALA 65 HA 0.19 0.09 0.45 -0.75 4.34 4.31 1xblA19 ALA 65 HB3 0.28 -0.00 0.15 -0.04 1.41 1.79 1xblA19 TYR 66 H 0.22 0.60 0.15 -0.55 8.29 8.70 1xblA19 TYR 66 HA 0.08 -0.04 0.42 -0.75 4.56 4.26 1xblA19 TYR 66 HB2 0.01 0.09 0.17 -0.04 3.06 3.28 1xblA19 TYR 66 HB3 0.02 -0.14 0.14 -0.04 2.98 2.96 1xblA19 TYR 66 HD2 0.03 -0.07 -0.07 -0.04 7.15 7.00 1xblA19 TYR 66 HE2 0.10 0.02 -0.15 -0.04 6.85 6.78 1xblA19 ASP 67 H 0.08 -0.02 -0.38 -0.55 8.40 7.54 1xblA19 ASP 67 HA -0.29 0.06 0.31 -0.75 4.63 3.96 1xblA19 ASP 67 HB2 0.06 -0.07 -0.00 -0.04 2.71 2.66 1xblA19 ASP 67 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 1xblA19 GLN 68 H 0.01 0.51 -0.13 -0.55 8.47 8.31 1xblA19 GLN 68 HA -0.04 0.00 0.41 -0.75 4.36 3.98 1xblA19 GLN 68 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 1xblA19 GLN 68 HB3 0.07 -0.02 0.21 -0.04 2.02 2.24 1xblA19 GLN 68 HG2 0.06 0.08 -0.13 -0.04 2.40 2.37 1xblA19 GLN 68 HG3 0.03 -0.03 0.02 -0.04 2.39 2.36 1xblA19 GLN 68 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1xblA19 GLN 68 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1xblA19 TYR 69 H 0.07 0.52 -0.15 -0.55 8.29 8.17 1xblA19 TYR 69 HA -0.04 0.13 0.33 -0.75 4.56 4.22 1xblA19 TYR 69 HB2 -0.01 0.03 -0.33 -0.04 3.06 2.70 1xblA19 TYR 69 HB3 0.00 0.01 -0.07 -0.04 2.98 2.89 1xblA19 TYR 69 HD2 0.00 0.06 -0.16 -0.04 7.15 7.01 1xblA19 TYR 69 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 1xblA19 GLY 70 H -0.03 0.58 0.11 -0.55 8.43 8.54 1xblA19 GLY 70 HA2 0.26 -0.14 0.46 -0.51 4.01 4.08 1xblA19 GLY 70 HA3 0.28 0.03 0.34 -0.51 4.01 4.15 1xblA19 HIS 71 H 0.13 0.02 0.19 -0.55 8.41 8.21 1xblA19 HIS 71 HA 0.06 -0.04 0.31 -0.75 4.63 4.19 1xblA19 HIS 71 HB2 0.07 0.22 0.03 -0.04 3.26 3.55 1xblA19 HIS 71 HB3 0.03 0.04 0.22 -0.04 3.20 3.44 1xblA19 HIS 71 HD2 0.10 -0.11 -0.12 -0.04 6.97 6.80 1xblA19 HIS 71 HE1 -0.00 0.04 -0.11 -0.04 7.75 7.64 1xblA19 ALA 72 H 0.12 0.42 -0.27 -0.55 8.40 8.11 1xblA19 ALA 72 HA -0.06 -0.00 0.05 -0.75 4.34 3.57 1xblA19 ALA 72 HB3 -0.41 0.05 0.13 -0.04 1.41 1.14 1xblA19 ALA 73 H 0.03 -0.03 -0.11 -0.55 8.40 7.75 1xblA19 ALA 73 HA -0.03 0.24 0.80 -0.75 4.34 4.60 1xblA19 ALA 73 HB3 0.15 0.01 0.06 -0.04 1.41 1.59 1xblA19 PHE 74 H 0.27 0.13 0.05 -0.55 8.34 8.23 1xblA19 PHE 74 HA -0.01 0.17 0.75 -0.75 4.62 4.78 1xblA19 PHE 74 HB2 -0.02 -0.04 0.21 -0.04 3.15 3.26 1xblA19 PHE 74 HB3 -0.02 0.08 0.19 -0.04 3.06 3.27 1xblA19 PHE 74 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 1xblA19 PHE 74 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 1xblA19 PHE 74 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1xblA19 GLU 75 H -0.02 0.50 -0.47 -0.55 8.60 8.06 1xblA19 GLU 75 HA 0.00 0.18 0.66 -0.75 4.29 4.38 1xblA19 GLU 75 HB2 -0.03 -0.07 -0.22 -0.04 2.09 1.73 1xblA19 GLU 75 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1xblA19 GLU 75 HG2 -0.02 0.23 -0.27 -0.04 2.34 2.23 1xblA19 GLU 75 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.33 1xblA19 GLN 76 H -0.01 0.08 -0.15 -0.55 8.47 7.84 1xblA19 GLN 76 HA -0.02 0.22 0.43 -0.75 4.36 4.24 1xblA19 GLN 76 HB2 -0.05 0.02 0.01 -0.04 2.15 2.09 1xblA19 GLN 76 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1xblA19 GLN 76 HG2 -0.02 0.04 0.02 -0.04 2.40 2.39 1xblA19 GLN 76 HG3 -0.04 0.02 0.00 -0.04 2.39 2.33 1xblA19 GLN 76 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 1xblA19 GLN 76 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64