============================================================================= 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 1.256 8.017 -1.226 -99.200 -91.000 TYR 6 0.840 7.521 4.020 -2.351 -99.200 -91.000 TYR 24 0.840 -1.817 -6.107 -2.077 -99.200 -91.000 TYR 31 0.840 -3.679 -6.780 6.357 -99.200 -91.000 HIS 32 0.900 -3.641 -14.477 5.394 -99.200 -91.000 PHE 46 1.000 -7.421 -5.571 1.242 -99.200 -91.000 TYR 53 0.840 -0.558 -2.758 -6.427 -99.200 -91.000 TYR 65 0.840 6.766 10.012 -4.316 -99.200 -91.000 TYR 68 0.840 7.457 21.476 -5.133 -99.200 -91.000 HIS 70 0.900 3.971 13.286 -0.021 -99.200 -91.000 PHE 73 1.000 -4.178 17.810 -8.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA14 ALA 2 HA -0.03 -0.05 0.10 -0.75 4.34 3.62 1xblA14 ALA 2 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1xblA14 LYS 3 H -0.05 0.03 0.06 -0.55 8.42 7.91 1xblA14 LYS 3 HA -0.03 0.01 0.29 -0.75 4.32 3.84 1xblA14 LYS 3 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 1xblA14 LYS 3 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 1xblA14 LYS 3 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.38 1xblA14 LYS 3 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.34 1xblA14 LYS 3 HD2 -0.06 0.13 -0.13 -0.04 1.69 1.58 1xblA14 LYS 3 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.48 1xblA14 LYS 3 HE2 -0.12 -0.00 -0.11 -0.04 2.99 2.72 1xblA14 LYS 3 HE3 -0.17 -0.02 -0.52 -0.04 2.99 2.24 1xblA14 GLN 4 H -0.03 0.04 0.17 -0.55 8.47 8.11 1xblA14 GLN 4 HA -0.05 0.17 0.56 -0.75 4.36 4.29 1xblA14 GLN 4 HB2 0.00 0.07 0.17 -0.04 2.15 2.36 1xblA14 GLN 4 HB3 0.03 -0.09 0.04 -0.04 2.02 1.97 1xblA14 GLN 4 HG2 0.02 -0.16 0.12 -0.04 2.40 2.35 1xblA14 GLN 4 HG3 0.12 0.04 0.13 -0.04 2.39 2.64 1xblA14 GLN 4 HE21 0.11 -0.10 0.15 -0.04 6.97 7.09 1xblA14 GLN 4 HE22 0.27 0.09 0.06 -0.04 7.69 8.07 1xblA14 ASP 5 H -0.16 0.20 0.21 -0.55 8.40 8.11 1xblA14 ASP 5 HA -0.25 0.17 0.87 -0.75 4.63 4.67 1xblA14 ASP 5 HB2 -0.51 0.17 -0.02 -0.04 2.71 2.31 1xblA14 ASP 5 HB3 -0.68 0.00 0.06 -0.04 2.70 2.04 1xblA14 TYR 6 H -0.32 0.25 0.09 -0.55 8.29 7.76 1xblA14 TYR 6 HA -0.08 0.08 0.40 -0.75 4.56 4.20 1xblA14 TYR 6 HB2 -0.43 0.12 0.32 -0.04 3.06 3.03 1xblA14 TYR 6 HB3 -0.22 0.06 0.14 -0.04 2.98 2.92 1xblA14 TYR 6 HD2 -0.19 0.05 -0.03 -0.04 7.15 6.93 1xblA14 TYR 6 HE2 -0.00 0.06 -0.08 -0.04 6.85 6.79 1xblA14 TYR 7 H -0.08 0.67 -0.48 -0.55 8.29 7.84 1xblA14 TYR 7 HA 0.05 0.08 0.28 -0.75 4.56 4.22 1xblA14 TYR 7 HB2 -0.04 -0.03 -0.04 -0.04 3.06 2.90 1xblA14 TYR 7 HB3 0.01 0.21 -0.19 -0.04 2.98 2.96 1xblA14 TYR 7 HD2 -0.05 0.09 0.07 -0.04 7.15 7.21 1xblA14 TYR 7 HE2 -0.04 0.08 -0.01 -0.04 6.85 6.84 1xblA14 GLU 8 H 0.05 0.11 -0.50 -0.55 8.60 7.71 1xblA14 GLU 8 HA 0.06 0.08 0.38 -0.75 4.29 4.05 1xblA14 GLU 8 HB2 0.01 0.08 -0.03 -0.04 2.09 2.11 1xblA14 GLU 8 HB3 -0.02 0.05 -0.14 -0.04 1.99 1.85 1xblA14 GLU 8 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1xblA14 GLU 8 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1xblA14 ILE 9 H 0.00 -0.11 -0.43 -0.55 8.25 7.16 1xblA14 ILE 9 HA 0.01 0.08 0.39 -0.75 4.18 3.91 1xblA14 ILE 9 HB 0.05 0.17 0.09 -0.04 1.89 2.17 1xblA14 ILE 9 HG12 -0.01 0.09 0.03 -0.04 1.49 1.56 1xblA14 ILE 9 HG13 -0.03 -0.30 0.07 -0.04 1.21 0.90 1xblA14 ILE 9 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 1xblA14 ILE 9 HD13 0.08 0.01 0.06 -0.04 0.88 0.99 1xblA14 LEU 10 H 0.06 0.19 -0.38 -0.55 8.37 7.69 1xblA14 LEU 10 HA 0.07 0.11 0.64 -0.75 4.35 4.41 1xblA14 LEU 10 HB2 0.09 -0.01 -0.13 -0.04 1.64 1.54 1xblA14 LEU 10 HB3 0.10 0.00 -0.06 -0.04 1.64 1.64 1xblA14 LEU 10 HG 0.08 0.12 0.08 -0.04 1.64 1.88 1xblA14 LEU 10 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 1xblA14 LEU 10 HD23 0.12 -0.04 -0.02 -0.04 0.89 0.90 1xblA14 GLY 11 H 0.07 0.32 0.12 -0.55 8.43 8.40 1xblA14 GLY 11 HA2 0.04 -0.05 0.34 -0.51 4.01 3.84 1xblA14 GLY 11 HA3 0.04 0.16 0.78 -0.51 4.01 4.48 1xblA14 VAL 12 H 0.11 0.45 0.17 -0.55 8.24 8.42 1xblA14 VAL 12 HA 0.06 0.18 0.75 -0.75 4.13 4.37 1xblA14 VAL 12 HB 0.11 -0.00 -0.05 -0.04 2.12 2.14 1xblA14 VAL 12 HG13 0.26 0.05 -0.06 -0.04 0.97 1.18 1xblA14 VAL 12 HG23 0.09 -0.01 0.00 -0.04 0.95 0.99 1xblA14 SER 13 H 0.06 0.08 0.08 -0.55 8.46 8.13 1xblA14 SER 13 HA -0.00 0.06 0.30 -0.75 4.49 4.10 1xblA14 SER 13 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 1xblA14 SER 13 HB3 -0.04 0.12 -0.11 -0.04 3.93 3.86 1xblA14 LYS 14 H -0.06 0.13 0.15 -0.55 8.42 8.09 1xblA14 LYS 14 HA -0.25 -0.02 0.61 -0.75 4.32 3.91 1xblA14 LYS 14 HB2 -0.08 0.03 0.09 -0.04 1.87 1.87 1xblA14 LYS 14 HB3 -0.10 0.03 0.08 -0.04 1.79 1.77 1xblA14 LYS 14 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 1xblA14 LYS 14 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 1xblA14 LYS 14 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1xblA14 LYS 14 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1xblA14 LYS 14 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1xblA14 LYS 14 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1xblA14 THR 15 H -1.12 0.09 0.19 -0.55 8.28 6.89 1xblA14 THR 15 HA -0.69 0.03 0.34 -0.75 4.39 3.31 1xblA14 THR 15 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1xblA14 THR 15 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1xblA14 ALA 16 H -0.83 0.22 -0.42 -0.55 8.40 6.81 1xblA14 ALA 16 HA -0.03 0.05 0.37 -0.75 4.34 3.99 1xblA14 ALA 16 HB3 0.16 -0.02 -0.01 -0.04 1.41 1.50 1xblA14 GLU 17 H 0.07 0.09 0.18 -0.55 8.60 8.39 1xblA14 GLU 17 HA 0.11 0.21 0.61 -0.75 4.29 4.46 1xblA14 GLU 17 HB2 0.05 0.12 0.19 -0.04 2.09 2.41 1xblA14 GLU 17 HB3 0.06 -0.15 0.10 -0.04 1.99 1.96 1xblA14 GLU 17 HG2 0.06 0.11 0.12 -0.04 2.34 2.59 1xblA14 GLU 17 HG3 0.04 0.08 0.07 -0.04 2.34 2.49 1xblA14 GLU 18 H 0.11 0.28 0.17 -0.55 8.60 8.61 1xblA14 GLU 18 HA 0.14 0.09 0.33 -0.75 4.29 4.09 1xblA14 GLU 18 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 1xblA14 GLU 18 HB3 0.12 0.06 0.05 -0.04 1.99 2.17 1xblA14 GLU 18 HG2 0.03 0.10 -0.07 -0.04 2.34 2.36 1xblA14 GLU 18 HG3 0.09 0.00 -0.01 -0.04 2.34 2.39 1xblA14 ARG 19 H 0.07 0.09 -0.30 -0.55 8.46 7.77 1xblA14 ARG 19 HA 0.05 0.12 0.45 -0.75 4.34 4.20 1xblA14 ARG 19 HB2 0.04 0.04 0.08 -0.04 1.90 2.01 1xblA14 ARG 19 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 1xblA14 ARG 19 HG2 0.03 -0.00 -0.16 -0.04 1.67 1.50 1xblA14 ARG 19 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 1xblA14 ARG 19 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1xblA14 ARG 19 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1xblA14 GLU 20 H 0.07 0.29 -0.31 -0.55 8.60 8.10 1xblA14 GLU 20 HA 0.05 0.08 0.50 -0.75 4.29 4.17 1xblA14 GLU 20 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1xblA14 GLU 20 HB3 0.09 0.11 0.12 -0.04 1.99 2.27 1xblA14 GLU 20 HG2 0.07 -0.01 -0.06 -0.04 2.34 2.30 1xblA14 GLU 20 HG3 0.05 0.02 0.09 -0.04 2.34 2.46 1xblA14 ILE 21 H 0.12 0.43 -0.15 -0.55 8.25 8.10 1xblA14 ILE 21 HA 0.11 0.00 0.46 -0.75 4.18 4.00 1xblA14 ILE 21 HB 0.16 0.15 0.12 -0.04 1.89 2.28 1xblA14 ILE 21 HG12 0.21 0.05 -0.23 -0.04 1.49 1.48 1xblA14 ILE 21 HG13 0.10 0.02 -0.10 -0.04 1.21 1.18 1xblA14 ILE 21 HG23 0.15 0.00 -0.11 -0.04 0.93 0.94 1xblA14 ILE 21 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.79 1xblA14 ARG 22 H 0.03 0.51 -0.32 -0.55 8.46 8.13 1xblA14 ARG 22 HA -0.22 0.01 0.38 -0.75 4.34 3.76 1xblA14 ARG 22 HB2 -0.01 0.04 0.20 -0.04 1.90 2.08 1xblA14 ARG 22 HB3 -0.02 0.04 0.05 -0.04 1.80 1.83 1xblA14 ARG 22 HG2 -0.05 -0.01 0.01 -0.04 1.67 1.58 1xblA14 ARG 22 HG3 -0.14 -0.02 0.04 -0.04 1.67 1.50 1xblA14 ARG 22 HD2 -0.54 -0.03 -0.02 -0.04 3.22 2.60 1xblA14 ARG 22 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1xblA14 LYS 23 H 0.03 0.33 -0.16 -0.55 8.42 8.07 1xblA14 LYS 23 HA 0.02 0.02 0.43 -0.75 4.32 4.03 1xblA14 LYS 23 HB2 0.04 0.07 0.24 -0.04 1.87 2.17 1xblA14 LYS 23 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.72 1xblA14 LYS 23 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1xblA14 LYS 23 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1xblA14 LYS 23 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1xblA14 LYS 23 HD3 0.02 0.10 0.06 -0.04 1.68 1.82 1xblA14 LYS 23 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1xblA14 LYS 23 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1xblA14 ALA 24 H 0.06 0.65 -0.04 -0.55 8.40 8.52 1xblA14 ALA 24 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1xblA14 ALA 24 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1xblA14 TYR 25 H 0.14 0.74 -0.14 -0.55 8.29 8.48 1xblA14 TYR 25 HA 0.04 -0.03 0.29 -0.75 4.56 4.11 1xblA14 TYR 25 HB2 -0.10 -0.01 0.07 -0.04 3.06 2.98 1xblA14 TYR 25 HB3 -0.15 0.15 0.16 -0.04 2.98 3.11 1xblA14 TYR 25 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.02 1xblA14 TYR 25 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.87 1xblA14 LYS 26 H 0.11 0.52 -0.20 -0.55 8.42 8.30 1xblA14 LYS 26 HA -0.09 -0.01 0.47 -0.75 4.32 3.94 1xblA14 LYS 26 HB2 -0.00 0.16 0.21 -0.04 1.87 2.20 1xblA14 LYS 26 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1xblA14 LYS 26 HG2 0.11 0.16 0.11 -0.04 1.46 1.80 1xblA14 LYS 26 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1xblA14 LYS 26 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1xblA14 LYS 26 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 1xblA14 LYS 26 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 1xblA14 LYS 26 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1xblA14 ARG 27 H -0.02 0.61 -0.02 -0.55 8.46 8.48 1xblA14 ARG 27 HA -0.09 -0.01 0.35 -0.75 4.34 3.83 1xblA14 ARG 27 HB2 -0.00 0.06 0.16 -0.04 1.90 2.07 1xblA14 ARG 27 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.68 1xblA14 ARG 27 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.59 1xblA14 ARG 27 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 1xblA14 ARG 27 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 1xblA14 ARG 27 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1xblA14 LEU 28 H -0.02 0.77 -0.04 -0.55 8.37 8.54 1xblA14 LEU 28 HA 0.04 0.00 0.41 -0.75 4.35 4.05 1xblA14 LEU 28 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 1xblA14 LEU 28 HB3 0.24 -0.05 -0.03 -0.04 1.64 1.76 1xblA14 LEU 28 HG 0.10 -0.10 -0.01 -0.04 1.64 1.59 1xblA14 LEU 28 HD13 0.11 0.04 0.08 -0.04 0.93 1.12 1xblA14 LEU 28 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 1xblA14 ALA 29 H -0.22 0.58 -0.21 -0.55 8.40 8.00 1xblA14 ALA 29 HA -0.87 -0.04 0.27 -0.75 4.34 2.96 1xblA14 ALA 29 HB3 -0.39 0.03 0.14 -0.04 1.41 1.15 1xblA14 MET 30 H -0.35 0.59 -0.12 -0.55 8.47 8.04 1xblA14 MET 30 HA -1.05 -0.02 0.37 -0.75 4.52 3.06 1xblA14 MET 30 HB2 -0.25 0.13 0.08 -0.04 2.15 2.07 1xblA14 MET 30 HB3 -0.33 -0.07 0.10 -0.04 2.03 1.68 1xblA14 MET 30 HG2 -0.53 -0.06 0.01 -0.04 2.63 2.01 1xblA14 MET 30 HG3 -0.34 0.10 0.07 -0.04 2.56 2.34 1xblA14 MET 30 HE3 -0.10 -0.02 -0.02 -0.04 2.10 1.93 1xblA14 LYS 31 H -0.27 0.39 -0.61 -0.55 8.42 7.37 1xblA14 LYS 31 HA -0.08 0.05 0.74 -0.75 4.32 4.27 1xblA14 LYS 31 HB2 -0.04 0.09 0.09 -0.04 1.87 1.97 1xblA14 LYS 31 HB3 0.05 0.02 0.20 -0.04 1.79 2.02 1xblA14 LYS 31 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1xblA14 LYS 31 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1xblA14 LYS 31 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1xblA14 LYS 31 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1xblA14 LYS 31 HE2 0.04 0.03 0.01 -0.04 2.99 3.04 1xblA14 LYS 31 HE3 0.09 0.03 0.02 -0.04 2.99 3.09 1xblA14 TYR 32 H -0.32 0.56 0.07 -0.55 8.29 8.06 1xblA14 TYR 32 HA 0.00 0.10 0.65 -0.75 4.56 4.55 1xblA14 TYR 32 HB2 0.01 -0.12 0.16 -0.04 3.06 3.07 1xblA14 TYR 32 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.97 1xblA14 TYR 32 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.08 1xblA14 TYR 32 HE2 -0.09 -0.08 -0.19 -0.04 6.85 6.45 1xblA14 HIS 33 H -0.13 0.13 -1.00 -0.55 8.41 6.85 1xblA14 HIS 33 HA -0.32 0.09 0.37 -0.75 4.63 4.02 1xblA14 HIS 33 HB2 -0.18 0.13 0.02 -0.04 3.26 3.19 1xblA14 HIS 33 HB3 -0.11 -0.08 -0.04 -0.04 3.20 2.92 1xblA14 HIS 33 HD2 -0.34 0.11 -0.11 -0.04 6.97 6.58 1xblA14 HIS 33 HE1 -0.10 -0.06 -0.02 -0.04 7.75 7.53 1xblA14 PRO 34 HA 0.01 -0.00 0.43 -0.51 4.44 4.36 1xblA14 PRO 34 HB2 -0.03 0.02 0.05 -0.04 2.28 2.27 1xblA14 PRO 34 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1xblA14 PRO 34 HG2 -0.17 0.01 0.18 -0.04 2.03 2.02 1xblA14 PRO 34 HG3 -0.08 -0.01 0.10 -0.04 2.03 1.99 1xblA14 PRO 34 HD2 -0.36 0.06 0.22 -0.04 3.68 3.55 1xblA14 PRO 34 HD3 -0.10 0.24 0.26 -0.04 3.65 4.00 1xblA14 ASP 35 H -0.01 0.07 0.13 -0.55 8.40 8.05 1xblA14 ASP 35 HA -0.04 0.21 0.67 -0.75 4.63 4.71 1xblA14 ASP 35 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 1xblA14 ASP 35 HB3 -0.01 0.14 0.08 -0.04 2.70 2.88 1xblA14 ARG 36 H -0.01 0.17 0.07 -0.55 8.46 8.14 1xblA14 ARG 36 HA -0.01 0.16 0.54 -0.75 4.34 4.27 1xblA14 ARG 36 HB2 -0.01 0.00 0.23 -0.04 1.90 2.09 1xblA14 ARG 36 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 1xblA14 ARG 36 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.65 1xblA14 ARG 36 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1xblA14 ARG 36 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 1xblA14 ARG 36 HD3 -0.01 0.02 0.05 -0.04 3.22 3.25 1xblA14 ASN 37 H -0.01 0.54 -0.87 -0.55 8.53 7.65 1xblA14 ASN 37 HA 0.01 0.16 0.37 -0.75 4.76 4.54 1xblA14 ASN 37 HB2 0.01 -0.08 -0.02 -0.04 2.88 2.74 1xblA14 ASN 37 HB3 0.02 0.01 0.12 -0.04 2.79 2.89 1xblA14 ASN 37 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1xblA14 ASN 37 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1xblA14 GLN 38 H 0.00 0.58 -0.10 -0.55 8.47 8.40 1xblA14 GLN 38 HA 0.00 0.01 0.51 -0.75 4.36 4.13 1xblA14 GLN 38 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 1xblA14 GLN 38 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1xblA14 GLN 38 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1xblA14 GLN 38 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1xblA14 GLN 38 HE21 0.01 0.01 0.06 -0.04 6.97 7.00 1xblA14 GLN 38 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1xblA14 GLY 39 H 0.01 0.13 0.19 -0.55 8.43 8.21 1xblA14 GLY 39 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1xblA14 GLY 39 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 1xblA14 ASP 40 H 0.02 0.21 -0.31 -0.55 8.40 7.77 1xblA14 ASP 40 HA 0.02 0.08 0.48 -0.75 4.63 4.46 1xblA14 ASP 40 HB2 0.03 0.34 0.10 -0.04 2.71 3.13 1xblA14 ASP 40 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 1xblA14 LYS 41 H 0.02 -0.10 0.13 -0.55 8.42 7.92 1xblA14 LYS 41 HA 0.02 0.15 0.62 -0.75 4.32 4.36 1xblA14 LYS 41 HB2 0.01 0.26 -0.15 -0.04 1.87 1.95 1xblA14 LYS 41 HB3 0.01 -0.08 0.02 -0.04 1.79 1.69 1xblA14 LYS 41 HG2 0.00 -0.05 -0.23 -0.04 1.46 1.15 1xblA14 LYS 41 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 1xblA14 LYS 41 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1xblA14 LYS 41 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.62 1xblA14 LYS 41 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1xblA14 LYS 41 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1xblA14 GLU 42 H 0.01 0.22 0.21 -0.55 8.60 8.49 1xblA14 GLU 42 HA -0.01 0.13 0.47 -0.75 4.29 4.13 1xblA14 GLU 42 HB2 0.00 0.01 0.18 -0.04 2.09 2.24 1xblA14 GLU 42 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 1xblA14 GLU 42 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1xblA14 GLU 42 HG3 0.00 0.07 0.09 -0.04 2.34 2.45 1xblA14 ALA 43 H 0.02 0.06 0.03 -0.55 8.40 7.96 1xblA14 ALA 43 HA -0.04 0.14 0.41 -0.75 4.34 4.10 1xblA14 ALA 43 HB3 0.10 0.06 0.08 -0.04 1.41 1.61 1xblA14 GLU 44 H 0.04 -0.04 -0.55 -0.55 8.60 7.50 1xblA14 GLU 44 HA 0.16 0.11 0.44 -0.75 4.29 4.25 1xblA14 GLU 44 HB2 0.06 -0.06 -0.02 -0.04 2.09 2.03 1xblA14 GLU 44 HB3 0.04 0.13 0.10 -0.04 1.99 2.22 1xblA14 GLU 44 HG2 0.10 -0.02 -0.04 -0.04 2.34 2.33 1xblA14 GLU 44 HG3 0.13 0.02 0.01 -0.04 2.34 2.45 1xblA14 ALA 45 H 0.00 0.60 0.06 -0.55 8.40 8.52 1xblA14 ALA 45 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1xblA14 ALA 45 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1xblA14 LYS 46 H -0.06 0.61 -0.26 -0.55 8.42 8.15 1xblA14 LYS 46 HA -0.10 -0.01 0.46 -0.75 4.32 3.92 1xblA14 LYS 46 HB2 -0.12 0.03 0.10 -0.04 1.87 1.84 1xblA14 LYS 46 HB3 -0.33 0.12 0.19 -0.04 1.79 1.73 1xblA14 LYS 46 HG2 -0.39 0.03 -0.05 -0.04 1.46 1.01 1xblA14 LYS 46 HG3 -0.13 -0.04 0.07 -0.04 1.46 1.33 1xblA14 LYS 46 HD2 -0.11 0.01 0.00 -0.04 1.69 1.55 1xblA14 LYS 46 HD3 -0.06 0.05 0.01 -0.04 1.68 1.64 1xblA14 LYS 46 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1xblA14 LYS 46 HE3 -0.05 -0.07 -0.08 -0.04 2.99 2.75 1xblA14 PHE 47 H -0.10 0.61 -0.08 -0.55 8.34 8.22 1xblA14 PHE 47 HA -0.22 0.01 0.55 -0.75 4.62 4.22 1xblA14 PHE 47 HB2 0.09 0.04 0.16 -0.04 3.15 3.40 1xblA14 PHE 47 HB3 -0.00 0.19 0.23 -0.04 3.06 3.44 1xblA14 PHE 47 HD2 0.08 -0.03 0.05 -0.04 7.28 7.35 1xblA14 PHE 47 HE2 0.14 -0.02 -0.02 -0.04 7.38 7.44 1xblA14 PHE 47 HZ 0.14 -0.01 -0.03 -0.04 7.32 7.39 1xblA14 LYS 48 H -0.06 0.39 -0.35 -0.55 8.42 7.85 1xblA14 LYS 48 HA -0.32 0.01 0.32 -0.75 4.32 3.58 1xblA14 LYS 48 HB2 -0.07 0.09 0.21 -0.04 1.87 2.06 1xblA14 LYS 48 HB3 -0.10 -0.07 0.05 -0.04 1.79 1.63 1xblA14 LYS 48 HG2 -0.21 -0.03 -0.01 -0.04 1.46 1.17 1xblA14 LYS 48 HG3 -0.12 0.23 0.01 -0.04 1.46 1.54 1xblA14 LYS 48 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1xblA14 LYS 48 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1xblA14 LYS 48 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1xblA14 LYS 48 HE3 -0.00 -0.06 -0.30 -0.04 2.99 2.59 1xblA14 GLU 49 H -0.05 0.70 0.02 -0.55 8.60 8.72 1xblA14 GLU 49 HA 0.00 -0.02 0.44 -0.75 4.29 3.96 1xblA14 GLU 49 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1xblA14 GLU 49 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1xblA14 GLU 49 HG2 -0.05 0.17 0.26 -0.04 2.34 2.68 1xblA14 GLU 49 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.23 1xblA14 ILE 50 H 0.01 0.67 -0.10 -0.55 8.25 8.27 1xblA14 ILE 50 HA 0.10 -0.04 0.30 -0.75 4.18 3.79 1xblA14 ILE 50 HB 0.15 0.11 0.15 -0.04 1.89 2.26 1xblA14 ILE 50 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 1xblA14 ILE 50 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 1xblA14 ILE 50 HG23 0.18 -0.03 -0.08 -0.04 0.93 0.97 1xblA14 ILE 50 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.60 1xblA14 LYS 51 H 0.09 0.70 -0.21 -0.55 8.42 8.43 1xblA14 LYS 51 HA 0.40 0.01 0.53 -0.75 4.32 4.51 1xblA14 LYS 51 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 1xblA14 LYS 51 HB3 -0.16 0.09 0.11 -0.04 1.79 1.80 1xblA14 LYS 51 HG2 0.26 -0.07 0.06 -0.04 1.46 1.67 1xblA14 LYS 51 HG3 0.11 0.01 -0.01 -0.04 1.46 1.53 1xblA14 LYS 51 HD2 -0.01 -0.02 -0.41 -0.04 1.69 1.21 1xblA14 LYS 51 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1xblA14 LYS 51 HE2 -0.20 0.06 -0.04 -0.04 2.99 2.77 1xblA14 LYS 51 HE3 -0.08 -0.03 -0.06 -0.04 2.99 2.78 1xblA14 GLU 52 H 0.01 0.60 -0.18 -0.55 8.60 8.49 1xblA14 GLU 52 HA -0.04 -0.04 0.39 -0.75 4.29 3.85 1xblA14 GLU 52 HB2 -0.02 0.20 0.17 -0.04 2.09 2.41 1xblA14 GLU 52 HB3 0.02 0.03 0.21 -0.04 1.99 2.21 1xblA14 GLU 52 HG2 -0.04 -0.11 -0.01 -0.04 2.34 2.13 1xblA14 GLU 52 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 1xblA14 ALA 53 H 0.06 0.79 -0.06 -0.55 8.40 8.64 1xblA14 ALA 53 HA -0.00 -0.12 0.36 -0.75 4.34 3.83 1xblA14 ALA 53 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 1xblA14 TYR 54 H 0.17 0.44 -0.32 -0.55 8.29 8.03 1xblA14 TYR 54 HA -0.08 -0.04 0.44 -0.75 4.56 4.13 1xblA14 TYR 54 HB2 -0.02 0.00 0.08 -0.04 3.06 3.08 1xblA14 TYR 54 HB3 -0.05 0.16 0.19 -0.04 2.98 3.24 1xblA14 TYR 54 HD2 -0.16 -0.02 -0.03 -0.04 7.15 6.90 1xblA14 TYR 54 HE2 -0.13 -0.01 -0.05 -0.04 6.85 6.61 1xblA14 GLU 55 H -0.05 0.77 0.02 -0.55 8.60 8.79 1xblA14 GLU 55 HA -0.38 0.04 0.28 -0.75 4.29 3.48 1xblA14 GLU 55 HB2 -0.07 0.00 0.06 -0.04 2.09 2.04 1xblA14 GLU 55 HB3 -0.08 0.12 0.19 -0.04 1.99 2.19 1xblA14 GLU 55 HG2 -0.08 -0.02 -0.02 -0.04 2.34 2.18 1xblA14 GLU 55 HG3 -0.12 -0.06 -0.17 -0.04 2.34 1.95 1xblA14 VAL 56 H -0.19 0.80 -0.11 -0.55 8.24 8.19 1xblA14 VAL 56 HA -0.23 -0.18 0.39 -0.75 4.13 3.36 1xblA14 VAL 56 HB -0.38 0.24 0.14 -0.04 2.12 2.07 1xblA14 VAL 56 HG13 -1.08 -0.07 -0.16 -0.04 0.97 -0.37 1xblA14 VAL 56 HG23 -0.24 -0.03 -0.00 -0.04 0.95 0.63 1xblA14 LEU 57 H -0.26 0.72 -0.04 -0.55 8.37 8.25 1xblA14 LEU 57 HA -0.16 -0.08 0.33 -0.75 4.35 3.68 1xblA14 LEU 57 HB2 -0.12 0.14 0.21 -0.04 1.64 1.83 1xblA14 LEU 57 HB3 -0.09 -0.07 0.08 -0.04 1.64 1.52 1xblA14 LEU 57 HG -0.29 0.03 0.12 -0.04 1.64 1.46 1xblA14 LEU 57 HD13 -0.44 -0.03 -0.14 -0.04 0.93 0.27 1xblA14 LEU 57 HD23 -0.34 -0.02 0.05 -0.04 0.89 0.53 1xblA14 THR 58 H -0.29 0.55 -0.47 -0.55 8.28 7.52 1xblA14 THR 58 HA -0.12 0.04 0.54 -0.75 4.39 4.09 1xblA14 THR 58 HB -0.23 -0.04 0.15 -0.04 4.32 4.17 1xblA14 THR 58 HG23 -0.40 -0.02 -0.02 -0.04 1.22 0.74 1xblA14 ASP 59 H -0.11 0.28 -0.94 -0.55 8.40 7.08 1xblA14 ASP 59 HA -0.07 -0.20 0.27 -0.75 4.63 3.87 1xblA14 ASP 59 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 1xblA14 ASP 59 HB3 -0.05 0.07 -0.18 -0.04 2.70 2.50 1xblA14 SER 60 H -0.11 0.08 0.04 -0.55 8.46 7.91 1xblA14 SER 60 HA -0.07 0.24 0.83 -0.75 4.49 4.73 1xblA14 SER 60 HB2 -0.07 0.00 0.08 -0.04 3.95 3.92 1xblA14 SER 60 HB3 -0.09 0.16 0.07 -0.04 3.93 4.03 1xblA14 GLN 61 H -0.10 0.07 0.16 -0.55 8.47 8.06 1xblA14 GLN 61 HA -0.12 0.27 0.82 -0.75 4.36 4.58 1xblA14 GLN 61 HB2 -0.04 0.12 -0.05 -0.04 2.15 2.14 1xblA14 GLN 61 HB3 -0.05 -0.06 0.17 -0.04 2.02 2.03 1xblA14 GLN 61 HG2 0.02 -0.05 -0.13 -0.04 2.40 2.21 1xblA14 GLN 61 HG3 -0.04 0.02 -0.07 -0.04 2.39 2.26 1xblA14 GLN 61 HE21 0.09 -0.03 -0.01 -0.04 6.97 6.97 1xblA14 GLN 61 HE22 0.09 0.03 -0.01 -0.04 7.69 7.76 1xblA14 LYS 62 H -0.10 0.17 0.17 -0.55 8.42 8.11 1xblA14 LYS 62 HA 0.00 0.10 0.17 -0.75 4.32 3.84 1xblA14 LYS 62 HB2 -0.30 -0.03 0.14 -0.04 1.87 1.64 1xblA14 LYS 62 HB3 -0.40 0.05 -0.03 -0.04 1.79 1.36 1xblA14 LYS 62 HG2 0.07 0.05 0.02 -0.04 1.46 1.56 1xblA14 LYS 62 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1xblA14 LYS 62 HD2 -0.08 0.02 0.02 -0.04 1.69 1.60 1xblA14 LYS 62 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.44 1xblA14 LYS 62 HE2 0.17 0.00 -0.02 -0.04 2.99 3.11 1xblA14 LYS 62 HE3 0.06 0.03 -0.01 -0.04 2.99 3.04 1xblA14 ARG 63 H -0.14 0.09 -0.30 -0.55 8.46 7.56 1xblA14 ARG 63 HA 0.16 0.07 0.48 -0.75 4.34 4.30 1xblA14 ARG 63 HB2 -0.11 0.08 -0.07 -0.04 1.90 1.75 1xblA14 ARG 63 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.82 1xblA14 ARG 63 HG2 0.24 -0.07 0.09 -0.04 1.67 1.89 1xblA14 ARG 63 HG3 0.05 0.21 0.20 -0.04 1.67 2.08 1xblA14 ARG 63 HD2 0.07 0.02 -0.05 -0.04 3.22 3.22 1xblA14 ARG 63 HD3 0.21 -0.09 -0.12 -0.04 3.22 3.17 1xblA14 ALA 64 H -0.04 0.10 -0.25 -0.55 8.40 7.67 1xblA14 ALA 64 HA -0.02 0.05 0.34 -0.75 4.34 3.96 1xblA14 ALA 64 HB3 -0.09 0.06 0.05 -0.04 1.41 1.39 1xblA14 ALA 65 H -0.04 0.59 -0.19 -0.55 8.40 8.22 1xblA14 ALA 65 HA -0.02 0.05 0.26 -0.75 4.34 3.88 1xblA14 ALA 65 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 1xblA14 TYR 66 H 0.15 0.49 -0.31 -0.55 8.29 8.07 1xblA14 TYR 66 HA -0.17 -0.18 0.62 -0.75 4.56 4.08 1xblA14 TYR 66 HB2 -0.09 -0.10 0.13 -0.04 3.06 2.96 1xblA14 TYR 66 HB3 0.11 0.17 0.26 -0.04 2.98 3.48 1xblA14 TYR 66 HD2 0.16 0.02 0.08 -0.04 7.15 7.37 1xblA14 TYR 66 HE2 0.19 0.01 0.02 -0.04 6.85 7.02 1xblA14 ASP 67 H -0.03 0.64 -0.02 -0.55 8.40 8.45 1xblA14 ASP 67 HA -0.50 0.01 0.33 -0.75 4.63 3.72 1xblA14 ASP 67 HB2 -0.02 0.07 0.09 -0.04 2.71 2.80 1xblA14 ASP 67 HB3 -0.07 0.02 0.00 -0.04 2.70 2.62 1xblA14 GLN 68 H -0.05 0.60 -0.12 -0.55 8.47 8.35 1xblA14 GLN 68 HA -0.02 0.02 0.31 -0.75 4.36 3.91 1xblA14 GLN 68 HB2 -0.04 0.02 0.08 -0.04 2.15 2.17 1xblA14 GLN 68 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1xblA14 GLN 68 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1xblA14 GLN 68 HG3 -0.04 -0.05 -0.03 -0.04 2.39 2.23 1xblA14 GLN 68 HE21 -0.05 -0.00 -0.09 -0.04 6.97 6.79 1xblA14 GLN 68 HE22 -0.16 0.01 -0.14 -0.04 7.69 7.36 1xblA14 TYR 69 H 0.06 0.33 -0.21 -0.55 8.29 7.92 1xblA14 TYR 69 HA -0.03 0.16 0.47 -0.75 4.56 4.40 1xblA14 TYR 69 HB2 -0.01 0.13 -0.32 -0.04 3.06 2.82 1xblA14 TYR 69 HB3 0.01 -0.11 -0.10 -0.04 2.98 2.75 1xblA14 TYR 69 HD2 0.01 0.08 -0.04 -0.04 7.15 7.15 1xblA14 TYR 69 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1xblA14 GLY 70 H -0.06 0.59 0.03 -0.55 8.43 8.45 1xblA14 GLY 70 HA2 0.04 -0.09 0.48 -0.51 4.01 3.93 1xblA14 GLY 70 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 1xblA14 HIS 71 H -0.24 0.05 0.07 -0.55 8.41 7.74 1xblA14 HIS 71 HA 0.11 -0.13 0.33 -0.75 4.63 4.18 1xblA14 HIS 71 HB2 0.03 0.20 -0.04 -0.04 3.26 3.41 1xblA14 HIS 71 HB3 0.04 -0.01 0.14 -0.04 3.20 3.33 1xblA14 HIS 71 HD2 0.05 0.00 0.01 -0.04 6.97 6.98 1xblA14 HIS 71 HE1 0.04 -0.02 0.04 -0.04 7.75 7.77 1xblA14 ALA 72 H 0.12 0.06 -0.09 -0.55 8.40 7.94 1xblA14 ALA 72 HA 0.12 -0.01 0.16 -0.75 4.34 3.85 1xblA14 ALA 72 HB3 0.10 0.07 0.15 -0.04 1.41 1.69 1xblA14 ALA 73 H 0.15 -0.14 0.09 -0.55 8.40 7.95 1xblA14 ALA 73 HA 0.18 0.27 0.71 -0.75 4.34 4.75 1xblA14 ALA 73 HB3 0.15 -0.01 -0.03 -0.04 1.41 1.49 1xblA14 PHE 74 H 0.20 -0.01 0.06 -0.55 8.34 8.03 1xblA14 PHE 74 HA 0.02 0.22 0.67 -0.75 4.62 4.77 1xblA14 PHE 74 HB2 0.02 0.03 -0.28 -0.04 3.15 2.88 1xblA14 PHE 74 HB3 0.02 -0.05 0.07 -0.04 3.06 3.05 1xblA14 PHE 74 HD2 0.01 0.04 0.02 -0.04 7.28 7.31 1xblA14 PHE 74 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 1xblA14 PHE 74 HZ -0.00 0.02 0.00 -0.04 7.32 7.29 1xblA14 GLU 75 H 0.09 0.20 -0.08 -0.55 8.60 8.26 1xblA14 GLU 75 HA 0.10 0.07 0.43 -0.75 4.29 4.14 1xblA14 GLU 75 HB2 0.08 0.03 -0.00 -0.04 2.09 2.15 1xblA14 GLU 75 HB3 0.07 0.09 0.11 -0.04 1.99 2.21 1xblA14 GLU 75 HG2 0.14 -0.08 -0.04 -0.04 2.34 2.31 1xblA14 GLU 75 HG3 0.13 0.00 -0.10 -0.04 2.34 2.34 1xblA14 GLN 76 H -0.09 -0.01 -0.96 -0.55 8.47 6.87 1xblA14 GLN 76 HA -0.16 0.05 0.04 -0.75 4.36 3.54 1xblA14 GLN 76 HB2 -0.05 0.02 -0.08 -0.04 2.15 1.99 1xblA14 GLN 76 HB3 -0.01 0.13 -0.14 -0.04 2.02 1.96 1xblA14 GLN 76 HG2 -0.07 -0.00 0.01 -0.04 2.40 2.29 1xblA14 GLN 76 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.29 1xblA14 GLN 76 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xblA14 GLN 76 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65