============================================================================= 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 -1.163 7.643 0.666 -99.200 -91.000 TYR 6 0.840 7.900 5.930 -2.179 -99.200 -91.000 TYR 24 0.840 -1.762 -5.225 -1.920 -99.200 -91.000 TYR 31 0.840 -3.510 -7.111 7.932 -99.200 -91.000 HIS 32 0.900 -6.584 -13.522 3.962 -99.200 -91.000 PHE 46 1.000 -6.393 -5.532 2.383 -99.200 -91.000 TYR 53 0.840 -1.064 -2.891 -5.425 -99.200 -91.000 TYR 65 0.840 -0.607 13.654 -2.634 -99.200 -91.000 TYR 68 0.840 8.168 20.128 -3.321 -99.200 -91.000 HIS 70 0.900 0.813 20.073 0.425 -99.200 -91.000 PHE 73 1.000 -2.005 20.259 -7.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA2 ALA 2 HA 0.06 -0.13 0.04 -0.75 4.34 3.54 1xblA2 ALA 2 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1xblA2 LYS 3 H 0.09 0.15 0.12 -0.55 8.42 8.23 1xblA2 LYS 3 HA 0.02 0.15 0.62 -0.75 4.32 4.36 1xblA2 LYS 3 HB2 0.09 -0.14 0.01 -0.04 1.87 1.79 1xblA2 LYS 3 HB3 0.03 0.01 0.13 -0.04 1.79 1.91 1xblA2 LYS 3 HG2 0.04 0.03 0.02 -0.04 1.46 1.50 1xblA2 LYS 3 HG3 0.06 0.07 -0.49 -0.04 1.46 1.05 1xblA2 LYS 3 HD2 0.07 0.01 -0.06 -0.04 1.69 1.68 1xblA2 LYS 3 HD3 0.14 0.00 0.00 -0.04 1.68 1.79 1xblA2 LYS 3 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 1xblA2 LYS 3 HE3 0.11 -0.01 0.05 -0.04 2.99 3.10 1xblA2 GLN 4 H -0.04 0.17 0.12 -0.55 8.47 8.17 1xblA2 GLN 4 HA -0.07 0.01 0.46 -0.75 4.36 4.00 1xblA2 GLN 4 HB2 -0.10 0.03 0.15 -0.04 2.15 2.19 1xblA2 GLN 4 HB3 -0.16 0.09 0.01 -0.04 2.02 1.93 1xblA2 GLN 4 HG2 -0.17 -0.06 0.10 -0.04 2.40 2.23 1xblA2 GLN 4 HG3 -0.18 0.07 0.01 -0.04 2.39 2.25 1xblA2 GLN 4 HE21 -0.26 -0.15 0.14 -0.04 6.97 6.67 1xblA2 GLN 4 HE22 -0.20 0.27 0.10 -0.04 7.69 7.83 1xblA2 ASP 5 H -0.13 0.10 0.16 -0.55 8.40 7.98 1xblA2 ASP 5 HA -0.29 0.01 0.31 -0.75 4.63 3.91 1xblA2 ASP 5 HB2 -0.13 0.02 -0.13 -0.04 2.71 2.43 1xblA2 ASP 5 HB3 -0.40 0.12 -0.13 -0.04 2.70 2.25 1xblA2 TYR 6 H 0.19 0.18 -0.23 -0.55 8.29 7.88 1xblA2 TYR 6 HA 0.05 -0.03 0.28 -0.75 4.56 4.09 1xblA2 TYR 6 HB2 0.04 0.21 -0.32 -0.04 3.06 2.95 1xblA2 TYR 6 HB3 0.04 -0.03 0.11 -0.04 2.98 3.06 1xblA2 TYR 6 HD2 0.01 0.07 -0.07 -0.04 7.15 7.12 1xblA2 TYR 6 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1xblA2 TYR 7 H 0.18 0.35 -0.45 -0.55 8.29 7.82 1xblA2 TYR 7 HA 0.07 0.02 0.35 -0.75 4.56 4.24 1xblA2 TYR 7 HB2 0.05 -0.05 0.13 -0.04 3.06 3.14 1xblA2 TYR 7 HB3 0.04 0.14 0.00 -0.04 2.98 3.12 1xblA2 TYR 7 HD2 0.04 0.11 0.10 -0.04 7.15 7.36 1xblA2 TYR 7 HE2 0.02 -0.02 0.02 -0.04 6.85 6.82 1xblA2 GLU 8 H 0.19 0.07 -0.14 -0.55 8.60 8.18 1xblA2 GLU 8 HA 0.09 0.17 0.21 -0.75 4.29 4.01 1xblA2 GLU 8 HB2 0.10 -0.06 -0.06 -0.04 2.09 2.02 1xblA2 GLU 8 HB3 0.07 0.10 -0.19 -0.04 1.99 1.93 1xblA2 GLU 8 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1xblA2 GLU 8 HG3 0.07 0.04 -0.08 -0.04 2.34 2.33 1xblA2 ILE 9 H 0.11 0.05 -0.50 -0.55 8.25 7.37 1xblA2 ILE 9 HA 0.03 0.07 0.29 -0.75 4.18 3.81 1xblA2 ILE 9 HB 0.03 0.20 0.11 -0.04 1.89 2.18 1xblA2 ILE 9 HG12 0.02 0.06 0.03 -0.04 1.49 1.55 1xblA2 ILE 9 HG13 0.10 -0.16 0.04 -0.04 1.21 1.15 1xblA2 ILE 9 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 1xblA2 ILE 9 HD13 -0.11 0.00 0.03 -0.04 0.88 0.75 1xblA2 LEU 10 H 0.07 0.29 -0.17 -0.55 8.37 8.01 1xblA2 LEU 10 HA 0.04 0.01 0.35 -0.75 4.35 3.99 1xblA2 LEU 10 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 1xblA2 LEU 10 HB3 0.09 0.04 0.15 -0.04 1.64 1.89 1xblA2 LEU 10 HG 0.08 0.03 -0.05 -0.04 1.64 1.65 1xblA2 LEU 10 HD13 0.14 -0.06 -0.02 -0.04 0.93 0.95 1xblA2 LEU 10 HD23 0.11 0.01 0.01 -0.04 0.89 0.99 1xblA2 GLY 11 H 0.06 0.14 -0.46 -0.55 8.43 7.62 1xblA2 GLY 11 HA2 0.04 0.11 0.30 -0.51 4.01 3.95 1xblA2 GLY 11 HA3 0.04 0.09 0.74 -0.51 4.01 4.38 1xblA2 VAL 12 H 0.04 0.31 0.19 -0.55 8.24 8.24 1xblA2 VAL 12 HA 0.02 0.11 0.69 -0.75 4.13 4.19 1xblA2 VAL 12 HB 0.04 0.06 -0.37 -0.04 2.12 1.80 1xblA2 VAL 12 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1xblA2 VAL 12 HG23 -0.00 -0.03 -0.11 -0.04 0.95 0.77 1xblA2 SER 13 H -0.00 0.06 0.07 -0.55 8.46 8.03 1xblA2 SER 13 HA 0.01 0.13 0.31 -0.75 4.49 4.19 1xblA2 SER 13 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 1xblA2 SER 13 HB3 -0.02 -0.07 -0.03 -0.04 3.93 3.77 1xblA2 LYS 14 H 0.01 0.11 0.08 -0.55 8.42 8.07 1xblA2 LYS 14 HA 0.06 0.11 0.21 -0.75 4.32 3.95 1xblA2 LYS 14 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 1xblA2 LYS 14 HB3 0.06 0.05 -0.02 -0.04 1.79 1.84 1xblA2 LYS 14 HG2 0.03 0.06 0.04 -0.04 1.46 1.55 1xblA2 LYS 14 HG3 0.02 -0.05 0.08 -0.04 1.46 1.48 1xblA2 LYS 14 HD2 0.03 0.02 0.00 -0.04 1.69 1.71 1xblA2 LYS 14 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1xblA2 LYS 14 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1xblA2 LYS 14 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1xblA2 THR 15 H -0.02 0.03 -0.37 -0.55 8.28 7.37 1xblA2 THR 15 HA -0.28 0.18 0.67 -0.75 4.39 4.21 1xblA2 THR 15 HB 0.08 0.05 0.10 -0.04 4.32 4.51 1xblA2 THR 15 HG23 0.21 0.01 -0.22 -0.04 1.22 1.18 1xblA2 ALA 16 H -0.26 0.26 -0.21 -0.55 8.40 7.65 1xblA2 ALA 16 HA -0.08 0.03 0.42 -0.75 4.34 3.96 1xblA2 ALA 16 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.26 1xblA2 GLU 17 H -0.05 0.07 0.15 -0.55 8.60 8.23 1xblA2 GLU 17 HA -0.05 0.23 0.73 -0.75 4.29 4.45 1xblA2 GLU 17 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 1xblA2 GLU 17 HB3 -0.02 -0.14 0.02 -0.04 1.99 1.81 1xblA2 GLU 17 HG2 -0.01 -0.09 0.17 -0.04 2.34 2.37 1xblA2 GLU 17 HG3 -0.01 0.11 0.09 -0.04 2.34 2.49 1xblA2 GLU 18 H -0.02 0.26 0.14 -0.55 8.60 8.43 1xblA2 GLU 18 HA -0.03 0.12 0.33 -0.75 4.29 3.97 1xblA2 GLU 18 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 1xblA2 GLU 18 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1xblA2 GLU 18 HG2 -0.00 -0.12 0.02 -0.04 2.34 2.19 1xblA2 GLU 18 HG3 -0.03 0.21 -0.05 -0.04 2.34 2.43 1xblA2 ARG 19 H 0.00 0.09 -0.21 -0.55 8.46 7.80 1xblA2 ARG 19 HA 0.03 0.10 0.35 -0.75 4.34 4.07 1xblA2 ARG 19 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 1xblA2 ARG 19 HB3 0.00 -0.08 0.01 -0.04 1.80 1.69 1xblA2 ARG 19 HG2 0.02 0.03 -0.05 -0.04 1.67 1.62 1xblA2 ARG 19 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1xblA2 ARG 19 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1xblA2 ARG 19 HD3 0.01 0.01 -0.32 -0.04 3.22 2.88 1xblA2 GLU 20 H -0.00 0.33 -0.49 -0.55 8.60 7.89 1xblA2 GLU 20 HA 0.02 0.12 0.57 -0.75 4.29 4.24 1xblA2 GLU 20 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1xblA2 GLU 20 HB3 -0.02 0.08 0.11 -0.04 1.99 2.11 1xblA2 GLU 20 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 1xblA2 GLU 20 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1xblA2 ILE 21 H -0.00 0.38 -0.05 -0.55 8.25 8.03 1xblA2 ILE 21 HA 0.05 0.03 0.38 -0.75 4.18 3.88 1xblA2 ILE 21 HB 0.02 0.07 0.20 -0.04 1.89 2.14 1xblA2 ILE 21 HG12 -0.09 0.04 -0.23 -0.04 1.49 1.17 1xblA2 ILE 21 HG13 -0.06 0.05 -0.09 -0.04 1.21 1.07 1xblA2 ILE 21 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 1xblA2 ILE 21 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 1xblA2 ARG 22 H 0.10 0.70 -0.10 -0.55 8.46 8.60 1xblA2 ARG 22 HA 0.38 0.02 0.28 -0.75 4.34 4.27 1xblA2 ARG 22 HB2 0.15 0.05 0.06 -0.04 1.90 2.11 1xblA2 ARG 22 HB3 0.10 0.11 0.07 -0.04 1.80 2.05 1xblA2 ARG 22 HG2 0.12 0.00 -0.08 -0.04 1.67 1.67 1xblA2 ARG 22 HG3 0.29 -0.02 0.02 -0.04 1.67 1.92 1xblA2 ARG 22 HD2 0.13 0.01 -0.04 -0.04 3.22 3.28 1xblA2 ARG 22 HD3 0.09 -0.03 -0.04 -0.04 3.22 3.19 1xblA2 LYS 23 H 0.07 0.26 -0.35 -0.55 8.42 7.85 1xblA2 LYS 23 HA 0.03 0.02 0.44 -0.75 4.32 4.05 1xblA2 LYS 23 HB2 0.03 0.06 0.20 -0.04 1.87 2.11 1xblA2 LYS 23 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 1xblA2 LYS 23 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1xblA2 LYS 23 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1xblA2 LYS 23 HD2 0.04 -0.08 -0.10 -0.04 1.69 1.51 1xblA2 LYS 23 HD3 0.03 0.23 0.09 -0.04 1.68 1.99 1xblA2 LYS 23 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.94 1xblA2 LYS 23 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xblA2 ALA 24 H 0.06 0.56 -0.14 -0.55 8.40 8.34 1xblA2 ALA 24 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1xblA2 ALA 24 HB3 0.05 0.03 -0.01 -0.04 1.41 1.43 1xblA2 TYR 25 H 0.18 0.63 0.02 -0.55 8.29 8.57 1xblA2 TYR 25 HA -0.04 0.03 0.33 -0.75 4.56 4.13 1xblA2 TYR 25 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 1xblA2 TYR 25 HB3 0.09 0.11 0.13 -0.04 2.98 3.26 1xblA2 TYR 25 HD2 -0.32 0.03 -0.09 -0.04 7.15 6.73 1xblA2 TYR 25 HE2 -0.50 -0.01 -0.06 -0.04 6.85 6.24 1xblA2 LYS 26 H -0.06 0.55 -0.14 -0.55 8.42 8.22 1xblA2 LYS 26 HA -0.73 -0.03 0.28 -0.75 4.32 3.09 1xblA2 LYS 26 HB2 -0.05 0.09 0.14 -0.04 1.87 2.00 1xblA2 LYS 26 HB3 -0.07 0.06 0.11 -0.04 1.79 1.84 1xblA2 LYS 26 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.32 1xblA2 LYS 26 HG3 -0.11 -0.01 -0.06 -0.04 1.46 1.24 1xblA2 LYS 26 HD2 -0.18 -0.02 0.04 -0.04 1.69 1.48 1xblA2 LYS 26 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 1xblA2 LYS 26 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1xblA2 LYS 26 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xblA2 ARG 27 H -0.10 0.57 -0.27 -0.55 8.46 8.11 1xblA2 ARG 27 HA -0.07 -0.02 0.46 -0.75 4.34 3.95 1xblA2 ARG 27 HB2 -0.03 0.09 0.17 -0.04 1.90 2.09 1xblA2 ARG 27 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 1xblA2 ARG 27 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.61 1xblA2 ARG 27 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 1xblA2 ARG 27 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 1xblA2 ARG 27 HD3 -0.01 0.01 -0.46 -0.04 3.22 2.72 1xblA2 LEU 28 H -0.10 0.77 0.05 -0.55 8.37 8.55 1xblA2 LEU 28 HA 0.02 -0.05 0.47 -0.75 4.35 4.04 1xblA2 LEU 28 HB2 -0.04 0.12 0.19 -0.04 1.64 1.87 1xblA2 LEU 28 HB3 0.12 -0.10 0.04 -0.04 1.64 1.66 1xblA2 LEU 28 HG 0.09 -0.13 0.12 -0.04 1.64 1.68 1xblA2 LEU 28 HD13 0.03 -0.00 0.07 -0.04 0.93 0.98 1xblA2 LEU 28 HD23 0.12 -0.02 0.11 -0.04 0.89 1.06 1xblA2 ALA 29 H -0.32 0.63 -0.18 -0.55 8.40 7.99 1xblA2 ALA 29 HA -0.23 -0.04 0.28 -0.75 4.34 3.60 1xblA2 ALA 29 HB3 -0.28 0.05 0.07 -0.04 1.41 1.21 1xblA2 MET 30 H -0.15 0.44 -0.34 -0.55 8.47 7.87 1xblA2 MET 30 HA 0.07 0.04 0.64 -0.75 4.52 4.52 1xblA2 MET 30 HB2 -0.04 0.14 0.15 -0.04 2.15 2.35 1xblA2 MET 30 HB3 0.00 -0.08 0.08 -0.04 2.03 2.00 1xblA2 MET 30 HG2 0.03 -0.06 -0.03 -0.04 2.63 2.53 1xblA2 MET 30 HG3 -0.09 0.17 0.05 -0.04 2.56 2.64 1xblA2 MET 30 HE3 -0.05 0.03 -0.08 -0.04 2.10 1.96 1xblA2 LYS 31 H -0.07 0.37 -0.07 -0.55 8.42 8.10 1xblA2 LYS 31 HA 0.03 0.00 0.40 -0.75 4.32 4.00 1xblA2 LYS 31 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 1xblA2 LYS 31 HB3 0.12 0.02 0.25 -0.04 1.79 2.14 1xblA2 LYS 31 HG2 0.07 -0.01 -0.04 -0.04 1.46 1.43 1xblA2 LYS 31 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.44 1xblA2 LYS 31 HD2 0.13 -0.01 -0.01 -0.04 1.69 1.76 1xblA2 LYS 31 HD3 0.27 0.01 -0.16 -0.04 1.68 1.76 1xblA2 LYS 31 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.94 1xblA2 LYS 31 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.93 1xblA2 TYR 32 H 0.05 0.40 0.04 -0.55 8.29 8.23 1xblA2 TYR 32 HA 0.03 0.13 0.67 -0.75 4.56 4.64 1xblA2 TYR 32 HB2 0.03 -0.08 0.05 -0.04 3.06 3.01 1xblA2 TYR 32 HB3 0.03 -0.02 0.03 -0.04 2.98 2.97 1xblA2 TYR 32 HD2 0.03 -0.04 -0.15 -0.04 7.15 6.95 1xblA2 TYR 32 HE2 0.07 -0.02 -0.10 -0.04 6.85 6.76 1xblA2 HIS 33 H -0.15 0.14 -0.40 -0.55 8.41 7.45 1xblA2 HIS 33 HA -0.23 0.14 0.31 -0.75 4.63 4.09 1xblA2 HIS 33 HB2 -0.11 0.12 0.11 -0.04 3.26 3.35 1xblA2 HIS 33 HB3 -0.05 -0.06 -0.00 -0.04 3.20 3.04 1xblA2 HIS 33 HD2 -0.08 -0.08 -0.81 -0.04 6.97 5.95 1xblA2 HIS 33 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.52 1xblA2 PRO 34 HA 0.11 0.05 0.46 -0.51 4.44 4.54 1xblA2 PRO 34 HB2 0.03 0.16 0.03 -0.04 2.28 2.46 1xblA2 PRO 34 HB3 0.09 -0.10 0.02 -0.04 2.02 1.99 1xblA2 PRO 34 HG2 -0.12 0.08 0.03 -0.04 2.03 1.97 1xblA2 PRO 34 HG3 -0.06 -0.05 -0.06 -0.04 2.03 1.82 1xblA2 PRO 34 HD2 -0.40 0.15 0.06 -0.04 3.68 3.44 1xblA2 PRO 34 HD3 -0.02 0.07 -0.05 -0.04 3.65 3.61 1xblA2 ASP 35 H 0.10 0.63 0.25 -0.55 8.40 8.84 1xblA2 ASP 35 HA -0.01 0.06 0.22 -0.75 4.63 4.15 1xblA2 ASP 35 HB2 -0.03 0.18 0.15 -0.04 2.71 2.96 1xblA2 ASP 35 HB3 -0.00 -0.21 0.14 -0.04 2.70 2.59 1xblA2 ARG 36 H 0.02 -0.06 -0.18 -0.55 8.46 7.69 1xblA2 ARG 36 HA 0.01 0.24 0.24 -0.75 4.34 4.08 1xblA2 ARG 36 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 1xblA2 ARG 36 HB3 -0.00 0.15 0.15 -0.04 1.80 2.06 1xblA2 ARG 36 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 1xblA2 ARG 36 HG3 0.00 -0.08 0.06 -0.04 1.67 1.61 1xblA2 ARG 36 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1xblA2 ARG 36 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 1xblA2 ASN 37 H 0.01 0.07 0.08 -0.55 8.53 8.15 1xblA2 ASN 37 HA 0.02 0.02 0.39 -0.75 4.76 4.44 1xblA2 ASN 37 HB2 0.05 -0.04 -0.07 -0.04 2.88 2.77 1xblA2 ASN 37 HB3 0.03 0.13 0.23 -0.04 2.79 3.14 1xblA2 ASN 37 HD21 0.08 0.12 0.01 -0.04 7.03 7.19 1xblA2 ASN 37 HD22 0.03 -0.06 0.01 -0.04 7.74 7.69 1xblA2 GLN 38 H 0.01 0.07 0.08 -0.55 8.47 8.08 1xblA2 GLN 38 HA 0.00 0.01 0.22 -0.75 4.36 3.84 1xblA2 GLN 38 HB2 0.00 -0.02 0.14 -0.04 2.15 2.24 1xblA2 GLN 38 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 1xblA2 GLN 38 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 1xblA2 GLN 38 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1xblA2 GLN 38 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1xblA2 GLN 38 HE22 0.00 0.02 -0.13 -0.04 7.69 7.53 1xblA2 GLY 39 H 0.00 0.11 0.18 -0.55 8.43 8.18 1xblA2 GLY 39 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1xblA2 GLY 39 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 1xblA2 ASP 40 H 0.01 0.51 -0.13 -0.55 8.40 8.25 1xblA2 ASP 40 HA 0.01 0.07 0.63 -0.75 4.63 4.59 1xblA2 ASP 40 HB2 0.02 0.20 0.08 -0.04 2.71 2.97 1xblA2 ASP 40 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 1xblA2 LYS 41 H 0.01 -0.19 0.19 -0.55 8.42 7.88 1xblA2 LYS 41 HA 0.02 0.16 0.63 -0.75 4.32 4.37 1xblA2 LYS 41 HB2 0.01 0.28 -0.41 -0.04 1.87 1.71 1xblA2 LYS 41 HB3 0.01 -0.09 -0.01 -0.04 1.79 1.66 1xblA2 LYS 41 HG2 0.01 -0.06 -0.16 -0.04 1.46 1.21 1xblA2 LYS 41 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 1xblA2 LYS 41 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1xblA2 LYS 41 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1xblA2 LYS 41 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xblA2 LYS 41 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 1xblA2 GLU 42 H 0.00 0.16 0.24 -0.55 8.60 8.45 1xblA2 GLU 42 HA 0.00 0.16 0.49 -0.75 4.29 4.19 1xblA2 GLU 42 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 1xblA2 GLU 42 HB3 -0.02 -0.03 0.22 -0.04 1.99 2.11 1xblA2 GLU 42 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.15 1xblA2 GLU 42 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 1xblA2 ALA 43 H -0.01 0.06 0.10 -0.55 8.40 8.00 1xblA2 ALA 43 HA -0.15 0.14 0.41 -0.75 4.34 3.99 1xblA2 ALA 43 HB3 0.07 0.05 0.04 -0.04 1.41 1.54 1xblA2 GLU 44 H 0.06 -0.08 -0.53 -0.55 8.60 7.51 1xblA2 GLU 44 HA 0.16 0.13 0.39 -0.75 4.29 4.20 1xblA2 GLU 44 HB2 0.04 -0.06 -0.05 -0.04 2.09 1.99 1xblA2 GLU 44 HB3 0.05 0.17 0.02 -0.04 1.99 2.20 1xblA2 GLU 44 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 1xblA2 GLU 44 HG3 0.07 -0.02 -0.00 -0.04 2.34 2.34 1xblA2 ALA 45 H 0.06 0.46 -0.06 -0.55 8.40 8.32 1xblA2 ALA 45 HA 0.06 0.04 0.45 -0.75 4.34 4.13 1xblA2 ALA 45 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1xblA2 LYS 46 H 0.05 0.67 -0.11 -0.55 8.42 8.47 1xblA2 LYS 46 HA 0.01 0.02 0.56 -0.75 4.32 4.16 1xblA2 LYS 46 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 1xblA2 LYS 46 HB3 -0.05 0.11 0.16 -0.04 1.79 1.97 1xblA2 LYS 46 HG2 0.05 0.03 -0.13 -0.04 1.46 1.37 1xblA2 LYS 46 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1xblA2 LYS 46 HD2 -0.12 -0.03 0.00 -0.04 1.69 1.50 1xblA2 LYS 46 HD3 -0.37 -0.04 -0.01 -0.04 1.68 1.22 1xblA2 LYS 46 HE2 -0.15 -0.02 -0.00 -0.04 2.99 2.77 1xblA2 LYS 46 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.75 1xblA2 PHE 47 H 0.30 0.46 -0.29 -0.55 8.34 8.26 1xblA2 PHE 47 HA 0.18 0.00 0.40 -0.75 4.62 4.45 1xblA2 PHE 47 HB2 0.18 0.09 0.15 -0.04 3.15 3.53 1xblA2 PHE 47 HB3 0.07 0.11 0.15 -0.04 3.06 3.35 1xblA2 PHE 47 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.09 1xblA2 PHE 47 HE2 -0.14 -0.01 0.01 -0.04 7.38 7.20 1xblA2 PHE 47 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1xblA2 LYS 48 H 0.15 0.36 -0.40 -0.55 8.42 7.97 1xblA2 LYS 48 HA 0.06 0.00 0.45 -0.75 4.32 4.09 1xblA2 LYS 48 HB2 0.03 0.18 0.20 -0.04 1.87 2.24 1xblA2 LYS 48 HB3 0.02 -0.08 0.03 -0.04 1.79 1.72 1xblA2 LYS 48 HG2 0.09 -0.04 0.02 -0.04 1.46 1.48 1xblA2 LYS 48 HG3 0.12 0.21 0.05 -0.04 1.46 1.80 1xblA2 LYS 48 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1xblA2 LYS 48 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1xblA2 LYS 48 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 1xblA2 LYS 48 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1xblA2 GLU 49 H -0.01 0.49 -0.04 -0.55 8.60 8.49 1xblA2 GLU 49 HA -0.17 -0.01 0.37 -0.75 4.29 3.73 1xblA2 GLU 49 HB2 -0.14 -0.07 0.08 -0.04 2.09 1.92 1xblA2 GLU 49 HB3 -0.06 0.02 0.13 -0.04 1.99 2.04 1xblA2 GLU 49 HG2 -0.02 0.13 0.25 -0.04 2.34 2.66 1xblA2 GLU 49 HG3 -0.04 0.06 -0.11 -0.04 2.34 2.21 1xblA2 ILE 50 H -0.05 0.69 -0.09 -0.55 8.25 8.24 1xblA2 ILE 50 HA -0.01 -0.03 0.34 -0.75 4.18 3.73 1xblA2 ILE 50 HB -0.17 0.05 0.10 -0.04 1.89 1.83 1xblA2 ILE 50 HG12 0.04 0.13 0.06 -0.04 1.49 1.68 1xblA2 ILE 50 HG13 0.03 0.08 0.05 -0.04 1.21 1.32 1xblA2 ILE 50 HG23 0.05 0.01 0.04 -0.04 0.93 0.99 1xblA2 ILE 50 HD13 0.20 -0.03 -0.10 -0.04 0.88 0.91 1xblA2 LYS 51 H -0.20 0.67 -0.20 -0.55 8.42 8.13 1xblA2 LYS 51 HA -0.17 -0.00 0.39 -0.75 4.32 3.79 1xblA2 LYS 51 HB2 -0.32 0.08 0.12 -0.04 1.87 1.71 1xblA2 LYS 51 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 1xblA2 LYS 51 HG2 -0.01 -0.06 -0.22 -0.04 1.46 1.13 1xblA2 LYS 51 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.32 1xblA2 LYS 51 HD2 0.24 0.02 -0.03 -0.04 1.69 1.89 1xblA2 LYS 51 HD3 0.10 -0.01 -0.05 -0.04 1.68 1.68 1xblA2 LYS 51 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 1xblA2 LYS 51 HE3 0.11 -0.00 -0.03 -0.04 2.99 3.03 1xblA2 GLU 52 H -0.09 0.79 -0.04 -0.55 8.60 8.72 1xblA2 GLU 52 HA -0.03 -0.03 0.39 -0.75 4.29 3.86 1xblA2 GLU 52 HB2 -0.07 0.08 0.14 -0.04 2.09 2.19 1xblA2 GLU 52 HB3 -0.24 0.03 0.14 -0.04 1.99 1.88 1xblA2 GLU 52 HG2 0.10 -0.03 -0.07 -0.04 2.34 2.29 1xblA2 GLU 52 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1xblA2 ALA 53 H -0.15 0.66 -0.17 -0.55 8.40 8.19 1xblA2 ALA 53 HA 0.18 -0.07 0.35 -0.75 4.34 4.05 1xblA2 ALA 53 HB3 0.02 0.07 0.15 -0.04 1.41 1.61 1xblA2 TYR 54 H 0.02 0.65 -0.10 -0.55 8.29 8.31 1xblA2 TYR 54 HA -0.07 -0.06 0.32 -0.75 4.56 3.99 1xblA2 TYR 54 HB2 -0.30 -0.04 0.11 -0.04 3.06 2.78 1xblA2 TYR 54 HB3 -0.57 0.15 0.22 -0.04 2.98 2.74 1xblA2 TYR 54 HD2 -0.30 0.01 -0.08 -0.04 7.15 6.74 1xblA2 TYR 54 HE2 -0.10 -0.04 -0.06 -0.04 6.85 6.61 1xblA2 GLU 55 H -0.12 0.76 -0.10 -0.55 8.60 8.60 1xblA2 GLU 55 HA -0.33 -0.02 0.26 -0.75 4.29 3.45 1xblA2 GLU 55 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1xblA2 GLU 55 HB3 -0.04 0.15 0.18 -0.04 1.99 2.23 1xblA2 GLU 55 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.14 1xblA2 GLU 55 HG3 -0.04 -0.05 -0.04 -0.04 2.34 2.18 1xblA2 VAL 56 H -0.06 0.71 -0.05 -0.55 8.24 8.29 1xblA2 VAL 56 HA -0.05 -0.03 0.48 -0.75 4.13 3.77 1xblA2 VAL 56 HB 0.13 0.16 0.20 -0.04 2.12 2.57 1xblA2 VAL 56 HG13 -0.03 -0.06 -0.12 -0.04 0.97 0.72 1xblA2 VAL 56 HG23 0.11 -0.06 0.03 -0.04 0.95 1.00 1xblA2 LEU 57 H -0.06 0.69 -0.02 -0.55 8.37 8.44 1xblA2 LEU 57 HA 0.01 -0.04 0.26 -0.75 4.35 3.83 1xblA2 LEU 57 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 1xblA2 LEU 57 HB3 0.02 -0.13 0.05 -0.04 1.64 1.54 1xblA2 LEU 57 HG 0.13 0.17 0.08 -0.04 1.64 1.98 1xblA2 LEU 57 HD13 0.21 -0.04 -0.12 -0.04 0.93 0.94 1xblA2 LEU 57 HD23 0.21 0.01 0.00 -0.04 0.89 1.07 1xblA2 THR 58 H -0.34 0.58 -0.26 -0.55 8.28 7.70 1xblA2 THR 58 HA -0.12 0.03 0.70 -0.75 4.39 4.25 1xblA2 THR 58 HB -0.16 -0.10 0.15 -0.04 4.32 4.17 1xblA2 THR 58 HG23 -0.31 -0.01 -0.01 -0.04 1.22 0.84 1xblA2 ASP 59 H -0.10 0.56 -0.50 -0.55 8.40 7.80 1xblA2 ASP 59 HA -0.05 0.05 0.65 -0.75 4.63 4.52 1xblA2 ASP 59 HB2 -0.07 0.27 0.18 -0.04 2.71 3.06 1xblA2 ASP 59 HB3 -0.05 0.04 -0.24 -0.04 2.70 2.41 1xblA2 SER 60 H -0.02 -0.14 0.11 -0.55 8.46 7.86 1xblA2 SER 60 HA -0.01 0.25 0.70 -0.75 4.49 4.68 1xblA2 SER 60 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 1xblA2 SER 60 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 1xblA2 GLN 61 H -0.01 0.06 0.18 -0.55 8.47 8.15 1xblA2 GLN 61 HA 0.00 0.13 0.51 -0.75 4.36 4.25 1xblA2 GLN 61 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 1xblA2 GLN 61 HB3 -0.02 -0.01 0.19 -0.04 2.02 2.14 1xblA2 GLN 61 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 1xblA2 GLN 61 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 1xblA2 GLN 61 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 1xblA2 GLN 61 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.59 1xblA2 LYS 62 H -0.03 0.04 -0.00 -0.55 8.42 7.87 1xblA2 LYS 62 HA -0.07 0.11 0.59 -0.75 4.32 4.19 1xblA2 LYS 62 HB2 -0.04 -0.05 0.16 -0.04 1.87 1.89 1xblA2 LYS 62 HB3 -0.06 0.10 0.22 -0.04 1.79 2.01 1xblA2 LYS 62 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.35 1xblA2 LYS 62 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 1xblA2 LYS 62 HD2 -0.09 0.01 0.00 -0.04 1.69 1.57 1xblA2 LYS 62 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1xblA2 LYS 62 HE2 -0.16 0.03 -0.05 -0.04 2.99 2.77 1xblA2 LYS 62 HE3 -0.28 -0.02 -0.02 -0.04 2.99 2.63 1xblA2 ARG 63 H -0.01 0.45 -1.07 -0.55 8.46 7.27 1xblA2 ARG 63 HA -0.02 0.08 0.29 -0.75 4.34 3.94 1xblA2 ARG 63 HB2 -0.01 0.42 -0.16 -0.04 1.90 2.10 1xblA2 ARG 63 HB3 -0.00 -0.04 -0.35 -0.04 1.80 1.37 1xblA2 ARG 63 HG2 0.02 0.19 -0.01 -0.04 1.67 1.83 1xblA2 ARG 63 HG3 0.03 -0.08 -0.16 -0.04 1.67 1.42 1xblA2 ARG 63 HD2 0.03 -0.20 -0.09 -0.04 3.22 2.91 1xblA2 ARG 63 HD3 0.05 0.06 -0.05 -0.04 3.22 3.25 1xblA2 ALA 64 H 0.01 0.74 0.13 -0.55 8.40 8.74 1xblA2 ALA 64 HA 0.03 0.04 0.11 -0.75 4.34 3.77 1xblA2 ALA 64 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 1xblA2 ALA 65 H 0.06 0.23 -0.16 -0.55 8.40 7.98 1xblA2 ALA 65 HA 0.13 0.07 0.53 -0.75 4.34 4.32 1xblA2 ALA 65 HB3 0.18 0.00 0.11 -0.04 1.41 1.66 1xblA2 TYR 66 H 0.19 0.26 -0.03 -0.55 8.29 8.15 1xblA2 TYR 66 HA -0.05 0.06 0.44 -0.75 4.56 4.26 1xblA2 TYR 66 HB2 -0.13 0.11 0.08 -0.04 3.06 3.08 1xblA2 TYR 66 HB3 -0.18 -0.07 0.06 -0.04 2.98 2.75 1xblA2 TYR 66 HD2 -0.17 -0.03 -0.11 -0.04 7.15 6.80 1xblA2 TYR 66 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 1xblA2 ASP 67 H 0.06 0.58 -0.30 -0.55 8.40 8.20 1xblA2 ASP 67 HA -0.05 0.02 0.32 -0.75 4.63 4.16 1xblA2 ASP 67 HB2 0.03 -0.02 -0.23 -0.04 2.71 2.45 1xblA2 ASP 67 HB3 0.03 0.08 -0.08 -0.04 2.70 2.70 1xblA2 GLN 68 H 0.04 0.42 -0.32 -0.55 8.47 8.07 1xblA2 GLN 68 HA 0.03 0.00 0.47 -0.75 4.36 4.11 1xblA2 GLN 68 HB2 0.03 0.08 0.22 -0.04 2.15 2.44 1xblA2 GLN 68 HB3 0.03 0.04 0.25 -0.04 2.02 2.30 1xblA2 GLN 68 HG2 -0.03 0.01 -0.13 -0.04 2.40 2.20 1xblA2 GLN 68 HG3 -0.02 -0.06 0.06 -0.04 2.39 2.33 1xblA2 GLN 68 HE21 -0.13 -0.08 0.04 -0.04 6.97 6.75 1xblA2 GLN 68 HE22 -0.07 0.33 0.18 -0.04 7.69 8.09 1xblA2 TYR 69 H 0.02 0.29 -0.06 -0.55 8.29 7.99 1xblA2 TYR 69 HA -0.13 0.12 0.54 -0.75 4.56 4.34 1xblA2 TYR 69 HB2 -0.11 0.02 -0.52 -0.04 3.06 2.40 1xblA2 TYR 69 HB3 -0.20 -0.01 -0.49 -0.04 2.98 2.24 1xblA2 TYR 69 HD2 -0.14 0.19 0.04 -0.04 7.15 7.19 1xblA2 TYR 69 HE2 -0.08 -0.02 0.01 -0.04 6.85 6.72 1xblA2 GLY 70 H -0.15 0.64 0.11 -0.55 8.43 8.49 1xblA2 GLY 70 HA2 -0.79 -0.01 0.42 -0.51 4.01 3.12 1xblA2 GLY 70 HA3 -0.43 0.00 0.47 -0.51 4.01 3.54 1xblA2 HIS 71 H -0.42 0.12 0.19 -0.55 8.41 7.76 1xblA2 HIS 71 HA -0.23 0.04 0.39 -0.75 4.63 4.07 1xblA2 HIS 71 HB2 -0.10 0.04 0.09 -0.04 3.26 3.25 1xblA2 HIS 71 HB3 -0.21 -0.03 0.15 -0.04 3.20 3.08 1xblA2 HIS 71 HD2 -0.33 -0.07 0.16 -0.04 6.97 6.68 1xblA2 HIS 71 HE1 -0.09 0.02 -0.02 -0.04 7.75 7.61 1xblA2 ALA 72 H -0.71 0.29 -0.28 -0.55 8.40 7.16 1xblA2 ALA 72 HA -0.62 0.10 0.27 -0.75 4.34 3.34 1xblA2 ALA 72 HB3 -0.42 0.02 0.06 -0.04 1.41 1.03 1xblA2 ALA 73 H -0.50 0.32 -0.96 -0.55 8.40 6.71 1xblA2 ALA 73 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1xblA2 ALA 73 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 1xblA2 PHE 74 H -1.17 0.21 -0.17 -0.55 8.34 6.65 1xblA2 PHE 74 HA -0.03 0.08 0.66 -0.75 4.62 4.58 1xblA2 PHE 74 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 1xblA2 PHE 74 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 1xblA2 PHE 74 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 1xblA2 PHE 74 HE2 0.06 -0.04 0.03 -0.04 7.38 7.39 1xblA2 PHE 74 HZ 0.09 -0.06 0.06 -0.04 7.32 7.37 1xblA2 GLU 75 H -0.06 0.33 -0.09 -0.55 8.60 8.23 1xblA2 GLU 75 HA -0.04 0.16 0.76 -0.75 4.29 4.42 1xblA2 GLU 75 HB2 -0.12 0.27 -0.08 -0.04 2.09 2.12 1xblA2 GLU 75 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 1xblA2 GLU 75 HG2 -0.07 -0.00 0.09 -0.04 2.34 2.32 1xblA2 GLU 75 HG3 -0.16 -0.04 -0.04 -0.04 2.34 2.06 1xblA2 GLN 76 H 0.00 0.08 -0.07 -0.55 8.47 7.94 1xblA2 GLN 76 HA -0.02 0.20 0.57 -0.75 4.36 4.35 1xblA2 GLN 76 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 1xblA2 GLN 76 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 1xblA2 GLN 76 HG2 -0.03 0.00 0.03 -0.04 2.40 2.36 1xblA2 GLN 76 HG3 -0.03 0.03 0.02 -0.04 2.39 2.37 1xblA2 GLN 76 HE21 -0.03 -0.01 0.07 -0.04 6.97 6.95 1xblA2 GLN 76 HE22 -0.09 0.12 0.04 -0.04 7.69 7.72