============================================================================= 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 -1.253 7.870 0.256 -99.200 -91.000 TYR 6 0.840 6.807 4.596 -2.340 -99.200 -91.000 TYR 24 0.840 -2.100 -5.657 -2.712 -99.200 -91.000 TYR 31 0.840 -3.051 -6.853 7.448 -99.200 -91.000 HIS 32 0.900 -3.657 -14.168 4.181 -99.200 -91.000 PHE 46 1.000 -6.846 -5.694 2.216 -99.200 -91.000 TYR 53 0.840 -2.151 -3.702 -5.682 -99.200 -91.000 TYR 65 0.840 -1.070 15.455 -3.777 -99.200 -91.000 TYR 68 0.840 3.192 17.120 -12.843 -99.200 -91.000 HIS 70 0.900 -1.896 21.254 -7.771 -99.200 -91.000 PHE 73 1.000 -7.702 17.518 -13.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA10 ALA 2 HA -0.03 -0.08 0.17 -0.75 4.34 3.65 1xblA10 ALA 2 HB3 -0.04 -0.04 0.08 -0.04 1.41 1.37 1xblA10 LYS 3 H -0.07 0.06 0.08 -0.55 8.42 7.93 1xblA10 LYS 3 HA -0.04 0.05 0.64 -0.75 4.32 4.22 1xblA10 LYS 3 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.90 1xblA10 LYS 3 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1xblA10 LYS 3 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.18 1xblA10 LYS 3 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1xblA10 LYS 3 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1xblA10 LYS 3 HD3 -0.03 -0.02 0.07 -0.04 1.68 1.66 1xblA10 LYS 3 HE2 -0.09 0.03 0.07 -0.04 2.99 2.96 1xblA10 LYS 3 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1xblA10 GLN 4 H -0.03 0.10 0.15 -0.55 8.47 8.14 1xblA10 GLN 4 HA -0.05 0.00 0.47 -0.75 4.36 4.03 1xblA10 GLN 4 HB2 -0.01 0.06 0.17 -0.04 2.15 2.34 1xblA10 GLN 4 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 1xblA10 GLN 4 HG2 0.03 -0.02 0.10 -0.04 2.40 2.47 1xblA10 GLN 4 HG3 0.01 0.09 0.03 -0.04 2.39 2.48 1xblA10 GLN 4 HE21 -0.02 0.14 -0.17 -0.04 6.97 6.88 1xblA10 GLN 4 HE22 -0.04 -0.15 -0.09 -0.04 7.69 7.37 1xblA10 ASP 5 H -0.08 0.08 0.04 -0.55 8.40 7.89 1xblA10 ASP 5 HA 0.09 0.07 0.45 -0.75 4.63 4.49 1xblA10 ASP 5 HB2 -0.04 0.13 -0.34 -0.04 2.71 2.42 1xblA10 ASP 5 HB3 -0.10 0.01 0.05 -0.04 2.70 2.62 1xblA10 TYR 6 H 0.11 0.18 0.05 -0.55 8.29 8.08 1xblA10 TYR 6 HA 0.06 -0.01 0.27 -0.75 4.56 4.13 1xblA10 TYR 6 HB2 0.10 0.19 0.01 -0.04 3.06 3.33 1xblA10 TYR 6 HB3 0.07 0.01 0.19 -0.04 2.98 3.20 1xblA10 TYR 6 HD2 -0.00 -0.09 -0.19 -0.04 7.15 6.83 1xblA10 TYR 6 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.72 1xblA10 TYR 7 H 0.25 -0.12 -0.26 -0.55 8.29 7.61 1xblA10 TYR 7 HA 0.06 0.26 0.74 -0.75 4.56 4.87 1xblA10 TYR 7 HB2 0.04 -0.16 0.03 -0.04 3.06 2.94 1xblA10 TYR 7 HB3 0.04 0.07 -0.14 -0.04 2.98 2.91 1xblA10 TYR 7 HD2 0.04 0.05 -0.29 -0.04 7.15 6.92 1xblA10 TYR 7 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.67 1xblA10 GLU 8 H 0.14 0.07 0.10 -0.55 8.60 8.37 1xblA10 GLU 8 HA 0.08 0.05 0.39 -0.75 4.29 4.06 1xblA10 GLU 8 HB2 0.06 -0.07 0.14 -0.04 2.09 2.18 1xblA10 GLU 8 HB3 0.04 0.10 -0.05 -0.04 1.99 2.03 1xblA10 GLU 8 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1xblA10 GLU 8 HG3 0.04 0.06 0.07 -0.04 2.34 2.47 1xblA10 ILE 9 H 0.08 -0.11 -0.45 -0.55 8.25 7.22 1xblA10 ILE 9 HA 0.03 0.10 0.36 -0.75 4.18 3.92 1xblA10 ILE 9 HB 0.09 0.02 -0.24 -0.04 1.89 1.72 1xblA10 ILE 9 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 1xblA10 ILE 9 HG13 0.01 -0.23 -0.04 -0.04 1.21 0.91 1xblA10 ILE 9 HG23 0.03 0.03 -0.19 -0.04 0.93 0.77 1xblA10 ILE 9 HD13 -0.16 0.03 -0.01 -0.04 0.88 0.70 1xblA10 LEU 10 H 0.09 0.23 -0.50 -0.55 8.37 7.64 1xblA10 LEU 10 HA 0.07 0.16 0.62 -0.75 4.35 4.45 1xblA10 LEU 10 HB2 0.03 -0.04 -0.11 -0.04 1.64 1.48 1xblA10 LEU 10 HB3 0.08 0.00 -0.17 -0.04 1.64 1.51 1xblA10 LEU 10 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 1xblA10 LEU 10 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1xblA10 LEU 10 HD23 0.11 0.03 -0.21 -0.04 0.89 0.77 1xblA10 GLY 11 H 0.07 0.17 -0.02 -0.55 8.43 8.10 1xblA10 GLY 11 HA2 0.05 -0.08 0.35 -0.51 4.01 3.82 1xblA10 GLY 11 HA3 0.04 0.09 0.28 -0.51 4.01 3.91 1xblA10 VAL 12 H 0.07 0.12 -0.03 -0.55 8.24 7.85 1xblA10 VAL 12 HA 0.02 0.17 0.69 -0.75 4.13 4.26 1xblA10 VAL 12 HB -0.01 0.14 -0.59 -0.04 2.12 1.62 1xblA10 VAL 12 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 1xblA10 VAL 12 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.72 1xblA10 SER 13 H 0.02 0.12 0.08 -0.55 8.46 8.12 1xblA10 SER 13 HA 0.06 0.10 0.43 -0.75 4.49 4.33 1xblA10 SER 13 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 1xblA10 SER 13 HB3 0.04 -0.04 -0.04 -0.04 3.93 3.85 1xblA10 LYS 14 H 0.09 0.16 0.16 -0.55 8.42 8.27 1xblA10 LYS 14 HA 0.26 0.06 0.36 -0.75 4.32 4.24 1xblA10 LYS 14 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 1xblA10 LYS 14 HB3 0.01 0.37 0.16 -0.04 1.79 2.30 1xblA10 LYS 14 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1xblA10 LYS 14 HG3 0.08 -0.09 -0.02 -0.04 1.46 1.38 1xblA10 LYS 14 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1xblA10 LYS 14 HD3 0.08 0.02 0.08 -0.04 1.68 1.81 1xblA10 LYS 14 HE2 0.03 0.00 0.02 -0.04 2.99 3.01 1xblA10 LYS 14 HE3 0.04 -0.05 0.07 -0.04 2.99 3.01 1xblA10 THR 15 H 0.11 -0.08 -0.64 -0.55 8.28 7.11 1xblA10 THR 15 HA 0.15 0.28 0.58 -0.75 4.39 4.64 1xblA10 THR 15 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 1xblA10 THR 15 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1xblA10 ALA 16 H 0.23 0.48 -0.28 -0.55 8.40 8.29 1xblA10 ALA 16 HA -0.00 -0.10 0.46 -0.75 4.34 3.95 1xblA10 ALA 16 HB3 -0.24 0.02 0.01 -0.04 1.41 1.15 1xblA10 GLU 17 H -0.01 0.07 0.26 -0.55 8.60 8.37 1xblA10 GLU 17 HA -0.01 0.24 0.79 -0.75 4.29 4.56 1xblA10 GLU 17 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 1xblA10 GLU 17 HB3 -0.02 -0.20 0.06 -0.04 1.99 1.79 1xblA10 GLU 17 HG2 -0.00 0.13 0.15 -0.04 2.34 2.58 1xblA10 GLU 17 HG3 -0.01 0.07 0.09 -0.04 2.34 2.45 1xblA10 GLU 18 H -0.04 0.27 0.15 -0.55 8.60 8.43 1xblA10 GLU 18 HA -0.11 0.11 0.39 -0.75 4.29 3.93 1xblA10 GLU 18 HB2 -0.07 0.04 0.09 -0.04 2.09 2.11 1xblA10 GLU 18 HB3 -0.11 0.04 0.09 -0.04 1.99 1.96 1xblA10 GLU 18 HG2 -0.07 0.09 -0.02 -0.04 2.34 2.29 1xblA10 GLU 18 HG3 -0.04 0.18 0.09 -0.04 2.34 2.52 1xblA10 ARG 19 H -0.04 0.09 -0.25 -0.55 8.46 7.71 1xblA10 ARG 19 HA -0.02 0.13 0.44 -0.75 4.34 4.14 1xblA10 ARG 19 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 1xblA10 ARG 19 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.73 1xblA10 ARG 19 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.63 1xblA10 ARG 19 HG3 -0.00 0.02 -0.09 -0.04 1.67 1.55 1xblA10 ARG 19 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1xblA10 ARG 19 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.23 1xblA10 GLU 20 H -0.04 0.27 -0.38 -0.55 8.60 7.91 1xblA10 GLU 20 HA -0.01 0.12 0.56 -0.75 4.29 4.21 1xblA10 GLU 20 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.15 1xblA10 GLU 20 HB3 -0.04 0.05 0.19 -0.04 1.99 2.14 1xblA10 GLU 20 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 1xblA10 GLU 20 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 1xblA10 ILE 21 H -0.09 0.42 -0.04 -0.55 8.25 7.99 1xblA10 ILE 21 HA -0.09 0.03 0.41 -0.75 4.18 3.77 1xblA10 ILE 21 HB -0.13 0.05 0.19 -0.04 1.89 1.96 1xblA10 ILE 21 HG12 -0.26 0.04 -0.17 -0.04 1.49 1.06 1xblA10 ILE 21 HG13 -0.27 -0.01 -0.07 -0.04 1.21 0.82 1xblA10 ILE 21 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.71 1xblA10 ILE 21 HD13 -0.67 0.02 -0.04 -0.04 0.88 0.15 1xblA10 ARG 22 H -0.02 0.61 -0.26 -0.55 8.46 8.24 1xblA10 ARG 22 HA 0.15 0.03 0.39 -0.75 4.34 4.15 1xblA10 ARG 22 HB2 0.01 0.09 0.20 -0.04 1.90 2.16 1xblA10 ARG 22 HB3 0.06 0.04 0.04 -0.04 1.80 1.89 1xblA10 ARG 22 HG2 0.16 -0.01 0.03 -0.04 1.67 1.80 1xblA10 ARG 22 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1xblA10 ARG 22 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1xblA10 ARG 22 HD3 0.03 -0.00 0.02 -0.04 3.22 3.23 1xblA10 LYS 23 H 0.03 0.28 -0.22 -0.55 8.42 7.95 1xblA10 LYS 23 HA 0.06 0.01 0.51 -0.75 4.32 4.14 1xblA10 LYS 23 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 1xblA10 LYS 23 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 1xblA10 LYS 23 HG2 0.01 0.18 0.22 -0.04 1.46 1.83 1xblA10 LYS 23 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 1xblA10 LYS 23 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1xblA10 LYS 23 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1xblA10 LYS 23 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xblA10 LYS 23 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1xblA10 ALA 24 H 0.03 0.55 -0.10 -0.55 8.40 8.34 1xblA10 ALA 24 HA 0.03 0.08 0.32 -0.75 4.34 4.02 1xblA10 ALA 24 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1xblA10 TYR 25 H 0.18 0.69 -0.03 -0.55 8.29 8.59 1xblA10 TYR 25 HA -0.03 -0.00 0.45 -0.75 4.56 4.21 1xblA10 TYR 25 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 1xblA10 TYR 25 HB3 0.06 0.14 0.19 -0.04 2.98 3.33 1xblA10 TYR 25 HD2 -0.21 0.09 -0.05 -0.04 7.15 6.94 1xblA10 TYR 25 HE2 -0.47 -0.02 -0.03 -0.04 6.85 6.29 1xblA10 LYS 26 H 0.20 0.55 -0.15 -0.55 8.42 8.47 1xblA10 LYS 26 HA -0.16 -0.01 0.30 -0.75 4.32 3.70 1xblA10 LYS 26 HB2 -0.00 -0.07 0.07 -0.04 1.87 1.83 1xblA10 LYS 26 HB3 0.11 0.13 0.16 -0.04 1.79 2.15 1xblA10 LYS 26 HG2 0.03 0.14 0.19 -0.04 1.46 1.77 1xblA10 LYS 26 HG3 -0.02 -0.03 -0.19 -0.04 1.46 1.18 1xblA10 LYS 26 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 1xblA10 LYS 26 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xblA10 LYS 26 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1xblA10 LYS 26 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1xblA10 ARG 27 H 0.01 0.78 0.02 -0.55 8.46 8.72 1xblA10 ARG 27 HA -0.05 -0.04 0.43 -0.75 4.34 3.93 1xblA10 ARG 27 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.86 1xblA10 ARG 27 HB3 -0.01 -0.05 0.12 -0.04 1.80 1.82 1xblA10 ARG 27 HG2 0.02 0.16 0.25 -0.04 1.67 2.06 1xblA10 ARG 27 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 1xblA10 ARG 27 HD2 0.01 -0.13 -0.03 -0.04 3.22 3.04 1xblA10 ARG 27 HD3 0.02 0.12 0.08 -0.04 3.22 3.39 1xblA10 LEU 28 H 0.01 0.69 -0.07 -0.55 8.37 8.45 1xblA10 LEU 28 HA 0.05 -0.03 0.47 -0.75 4.35 4.09 1xblA10 LEU 28 HB2 0.05 0.18 0.24 -0.04 1.64 2.07 1xblA10 LEU 28 HB3 0.22 -0.09 -0.01 -0.04 1.64 1.71 1xblA10 LEU 28 HG 0.10 -0.02 0.10 -0.04 1.64 1.79 1xblA10 LEU 28 HD13 0.20 -0.03 0.01 -0.04 0.93 1.06 1xblA10 LEU 28 HD23 0.06 0.04 0.01 -0.04 0.89 0.96 1xblA10 ALA 29 H -0.14 0.69 -0.06 -0.55 8.40 8.34 1xblA10 ALA 29 HA -0.26 -0.04 0.23 -0.75 4.34 3.52 1xblA10 ALA 29 HB3 -0.14 0.01 0.08 -0.04 1.41 1.32 1xblA10 MET 30 H -0.16 0.55 -0.34 -0.55 8.47 7.97 1xblA10 MET 30 HA -0.24 -0.02 0.67 -0.75 4.52 4.18 1xblA10 MET 30 HB2 -0.14 0.14 0.17 -0.04 2.15 2.28 1xblA10 MET 30 HB3 -0.14 -0.02 -0.04 -0.04 2.03 1.80 1xblA10 MET 30 HG2 -0.19 -0.05 0.02 -0.04 2.63 2.37 1xblA10 MET 30 HG3 -0.45 -0.05 0.08 -0.04 2.56 2.11 1xblA10 MET 30 HE3 -0.16 0.04 -0.04 -0.04 2.10 1.90 1xblA10 LYS 31 H -0.22 0.54 -0.04 -0.55 8.42 8.15 1xblA10 LYS 31 HA -0.04 -0.04 0.28 -0.75 4.32 3.77 1xblA10 LYS 31 HB2 -0.02 0.15 0.25 -0.04 1.87 2.21 1xblA10 LYS 31 HB3 0.15 -0.06 0.00 -0.04 1.79 1.84 1xblA10 LYS 31 HG2 0.06 -0.05 0.02 -0.04 1.46 1.45 1xblA10 LYS 31 HG3 0.03 -0.05 0.10 -0.04 1.46 1.49 1xblA10 LYS 31 HD2 0.02 0.02 -0.12 -0.04 1.69 1.57 1xblA10 LYS 31 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.57 1xblA10 LYS 31 HE2 -0.05 0.05 0.04 -0.04 2.99 2.99 1xblA10 LYS 31 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.85 1xblA10 TYR 32 H -0.74 0.32 -0.45 -0.55 8.29 6.87 1xblA10 TYR 32 HA 0.03 0.12 0.59 -0.75 4.56 4.54 1xblA10 TYR 32 HB2 0.02 -0.11 0.15 -0.04 3.06 3.08 1xblA10 TYR 32 HB3 0.03 0.00 -0.02 -0.04 2.98 2.96 1xblA10 TYR 32 HD2 0.03 -0.08 -0.09 -0.04 7.15 6.98 1xblA10 TYR 32 HE2 0.14 -0.07 -0.08 -0.04 6.85 6.80 1xblA10 HIS 33 H -0.03 0.53 -0.18 -0.55 8.41 8.19 1xblA10 HIS 33 HA -0.16 0.18 0.48 -0.75 4.63 4.38 1xblA10 HIS 33 HB2 -0.11 0.19 0.27 -0.04 3.26 3.57 1xblA10 HIS 33 HB3 -0.07 -0.13 -0.03 -0.04 3.20 2.93 1xblA10 HIS 33 HD2 -0.05 -0.06 -0.06 -0.04 6.97 6.75 1xblA10 HIS 33 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.52 1xblA10 PRO 34 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1xblA10 PRO 34 HB2 -0.09 -0.07 0.16 -0.04 2.28 2.23 1xblA10 PRO 34 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 1xblA10 PRO 34 HG2 -0.25 -0.01 0.13 -0.04 2.03 1.86 1xblA10 PRO 34 HG3 -0.25 0.04 0.10 -0.04 2.03 1.87 1xblA10 PRO 34 HD2 -0.84 0.10 0.20 -0.04 3.68 3.09 1xblA10 PRO 34 HD3 -0.26 0.20 0.22 -0.04 3.65 3.77 1xblA10 ASP 35 H 0.02 0.74 0.25 -0.55 8.40 8.86 1xblA10 ASP 35 HA 0.01 0.07 0.56 -0.75 4.63 4.52 1xblA10 ASP 35 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 1xblA10 ASP 35 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1xblA10 ARG 36 H -0.01 0.55 0.02 -0.55 8.46 8.46 1xblA10 ARG 36 HA -0.02 0.03 0.19 -0.75 4.34 3.79 1xblA10 ARG 36 HB2 -0.01 -0.04 0.19 -0.04 1.90 2.00 1xblA10 ARG 36 HB3 -0.01 0.02 0.11 -0.04 1.80 1.87 1xblA10 ARG 36 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 1xblA10 ARG 36 HG3 -0.00 -0.01 -0.53 -0.04 1.67 1.08 1xblA10 ARG 36 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.18 1xblA10 ARG 36 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1xblA10 ASN 37 H -0.01 0.03 -0.61 -0.55 8.53 7.39 1xblA10 ASN 37 HA 0.00 0.17 0.42 -0.75 4.76 4.60 1xblA10 ASN 37 HB2 0.02 0.05 -0.02 -0.04 2.88 2.89 1xblA10 ASN 37 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 1xblA10 ASN 37 HD21 0.01 -0.05 0.10 -0.04 7.03 7.05 1xblA10 ASN 37 HD22 0.02 -0.12 0.02 -0.04 7.74 7.62 1xblA10 GLN 38 H -0.01 0.64 -0.21 -0.55 8.47 8.35 1xblA10 GLN 38 HA -0.02 0.09 0.50 -0.75 4.36 4.19 1xblA10 GLN 38 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 1xblA10 GLN 38 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.95 1xblA10 GLN 38 HG2 -0.01 0.23 0.10 -0.04 2.40 2.68 1xblA10 GLN 38 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.16 1xblA10 GLN 38 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1xblA10 GLN 38 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1xblA10 GLY 39 H -0.01 0.16 0.10 -0.55 8.43 8.13 1xblA10 GLY 39 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 1xblA10 GLY 39 HA3 -0.01 0.10 0.47 -0.51 4.01 4.06 1xblA10 ASP 40 H -0.01 0.48 -0.91 -0.55 8.40 7.41 1xblA10 ASP 40 HA -0.01 0.01 0.40 -0.75 4.63 4.27 1xblA10 ASP 40 HB2 -0.00 0.18 -0.00 -0.04 2.71 2.84 1xblA10 ASP 40 HB3 -0.01 0.15 -0.06 -0.04 2.70 2.74 1xblA10 LYS 41 H -0.02 -0.13 0.21 -0.55 8.42 7.92 1xblA10 LYS 41 HA -0.02 0.18 0.45 -0.75 4.32 4.17 1xblA10 LYS 41 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 1xblA10 LYS 41 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 1xblA10 LYS 41 HG2 -0.01 0.02 0.08 -0.04 1.46 1.50 1xblA10 LYS 41 HG3 -0.01 0.18 -0.24 -0.04 1.46 1.34 1xblA10 LYS 41 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1xblA10 LYS 41 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1xblA10 LYS 41 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1xblA10 LYS 41 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xblA10 GLU 42 H -0.02 0.13 0.23 -0.55 8.60 8.39 1xblA10 GLU 42 HA -0.03 0.10 0.43 -0.75 4.29 4.04 1xblA10 GLU 42 HB2 -0.04 0.09 0.05 -0.04 2.09 2.14 1xblA10 GLU 42 HB3 -0.02 0.08 0.15 -0.04 1.99 2.15 1xblA10 GLU 42 HG2 -0.02 0.02 0.15 -0.04 2.34 2.45 1xblA10 GLU 42 HG3 -0.03 -0.18 0.12 -0.04 2.34 2.21 1xblA10 ALA 43 H -0.05 0.03 -0.20 -0.55 8.40 7.63 1xblA10 ALA 43 HA -0.23 0.11 0.34 -0.75 4.34 3.81 1xblA10 ALA 43 HB3 -0.03 0.06 0.03 -0.04 1.41 1.42 1xblA10 GLU 44 H -0.04 0.18 -0.33 -0.55 8.60 7.86 1xblA10 GLU 44 HA 0.01 0.12 0.55 -0.75 4.29 4.22 1xblA10 GLU 44 HB2 -0.05 0.00 0.05 -0.04 2.09 2.06 1xblA10 GLU 44 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1xblA10 GLU 44 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.23 1xblA10 GLU 44 HG3 -0.18 0.03 0.02 -0.04 2.34 2.17 1xblA10 ALA 45 H -0.02 0.59 0.01 -0.55 8.40 8.44 1xblA10 ALA 45 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1xblA10 ALA 45 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1xblA10 LYS 46 H -0.06 0.59 -0.30 -0.55 8.42 8.09 1xblA10 LYS 46 HA -0.04 0.01 0.57 -0.75 4.32 4.10 1xblA10 LYS 46 HB2 -0.12 0.03 0.09 -0.04 1.87 1.84 1xblA10 LYS 46 HB3 -0.29 0.17 0.14 -0.04 1.79 1.77 1xblA10 LYS 46 HG2 -0.17 0.03 -0.02 -0.04 1.46 1.26 1xblA10 LYS 46 HG3 -0.09 -0.03 -0.02 -0.04 1.46 1.28 1xblA10 LYS 46 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.59 1xblA10 LYS 46 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 1xblA10 LYS 46 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1xblA10 LYS 46 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1xblA10 PHE 47 H -0.01 0.50 -0.08 -0.55 8.34 8.20 1xblA10 PHE 47 HA 0.06 -0.01 0.47 -0.75 4.62 4.38 1xblA10 PHE 47 HB2 0.10 0.08 0.17 -0.04 3.15 3.47 1xblA10 PHE 47 HB3 0.01 0.09 0.22 -0.04 3.06 3.35 1xblA10 PHE 47 HD2 0.13 0.04 -0.14 -0.04 7.28 7.27 1xblA10 PHE 47 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.24 1xblA10 PHE 47 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.16 1xblA10 LYS 48 H 0.15 0.47 -0.44 -0.55 8.42 8.04 1xblA10 LYS 48 HA 0.16 0.01 0.29 -0.75 4.32 4.02 1xblA10 LYS 48 HB2 0.07 0.21 0.16 -0.04 1.87 2.27 1xblA10 LYS 48 HB3 0.08 -0.05 0.04 -0.04 1.79 1.81 1xblA10 LYS 48 HG2 0.17 -0.03 -0.02 -0.04 1.46 1.53 1xblA10 LYS 48 HG3 0.15 0.20 -0.04 -0.04 1.46 1.73 1xblA10 LYS 48 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.56 1xblA10 LYS 48 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1xblA10 LYS 48 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.97 1xblA10 LYS 48 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1xblA10 GLU 49 H 0.03 0.41 -0.16 -0.55 8.60 8.33 1xblA10 GLU 49 HA 0.05 0.00 0.48 -0.75 4.29 4.07 1xblA10 GLU 49 HB2 0.00 0.18 0.16 -0.04 2.09 2.39 1xblA10 GLU 49 HB3 0.00 -0.11 0.01 -0.04 1.99 1.86 1xblA10 GLU 49 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1xblA10 GLU 49 HG3 -0.00 0.19 0.18 -0.04 2.34 2.66 1xblA10 ILE 50 H -0.01 0.55 -0.13 -0.55 8.25 8.11 1xblA10 ILE 50 HA 0.06 -0.04 0.22 -0.75 4.18 3.67 1xblA10 ILE 50 HB -0.13 0.08 0.11 -0.04 1.89 1.92 1xblA10 ILE 50 HG12 0.06 0.13 -0.10 -0.04 1.49 1.54 1xblA10 ILE 50 HG13 0.01 0.02 -0.00 -0.04 1.21 1.20 1xblA10 ILE 50 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.90 1xblA10 ILE 50 HD13 0.12 -0.03 -0.19 -0.04 0.88 0.74 1xblA10 LYS 51 H -0.18 0.66 -0.23 -0.55 8.42 8.12 1xblA10 LYS 51 HA 0.03 0.01 0.46 -0.75 4.32 4.06 1xblA10 LYS 51 HB2 -0.56 0.08 0.07 -0.04 1.87 1.43 1xblA10 LYS 51 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 1xblA10 LYS 51 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 1xblA10 LYS 51 HG3 0.20 -0.02 -0.04 -0.04 1.46 1.56 1xblA10 LYS 51 HD2 0.10 0.04 -0.26 -0.04 1.69 1.53 1xblA10 LYS 51 HD3 0.15 -0.06 -0.16 -0.04 1.68 1.57 1xblA10 LYS 51 HE2 0.16 -0.01 -0.05 -0.04 2.99 3.05 1xblA10 LYS 51 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.03 1xblA10 GLU 52 H 0.05 0.63 -0.10 -0.55 8.60 8.64 1xblA10 GLU 52 HA 0.08 -0.00 0.34 -0.75 4.29 3.95 1xblA10 GLU 52 HB2 0.09 0.15 0.20 -0.04 2.09 2.49 1xblA10 GLU 52 HB3 0.15 0.04 0.23 -0.04 1.99 2.37 1xblA10 GLU 52 HG2 0.15 -0.03 -0.08 -0.04 2.34 2.34 1xblA10 GLU 52 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 1xblA10 ALA 53 H 0.14 0.73 -0.08 -0.55 8.40 8.64 1xblA10 ALA 53 HA 0.06 -0.03 0.40 -0.75 4.34 4.02 1xblA10 ALA 53 HB3 0.18 0.05 0.11 -0.04 1.41 1.72 1xblA10 TYR 54 H 0.15 0.51 -0.22 -0.55 8.29 8.18 1xblA10 TYR 54 HA -0.17 -0.12 0.31 -0.75 4.56 3.83 1xblA10 TYR 54 HB2 -0.30 -0.03 0.11 -0.04 3.06 2.80 1xblA10 TYR 54 HB3 -0.18 0.18 0.20 -0.04 2.98 3.14 1xblA10 TYR 54 HD2 -0.46 0.03 -0.12 -0.04 7.15 6.55 1xblA10 TYR 54 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.44 1xblA10 GLU 55 H 0.11 0.59 -0.20 -0.55 8.60 8.55 1xblA10 GLU 55 HA -0.07 -0.02 0.26 -0.75 4.29 3.71 1xblA10 GLU 55 HB2 0.13 -0.08 0.02 -0.04 2.09 2.13 1xblA10 GLU 55 HB3 0.07 0.11 0.16 -0.04 1.99 2.28 1xblA10 GLU 55 HG2 0.02 0.04 -0.17 -0.04 2.34 2.18 1xblA10 GLU 55 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.25 1xblA10 VAL 56 H -0.04 0.58 -0.10 -0.55 8.24 8.13 1xblA10 VAL 56 HA -0.07 -0.03 0.62 -0.75 4.13 3.89 1xblA10 VAL 56 HB -0.15 0.06 0.18 -0.04 2.12 2.17 1xblA10 VAL 56 HG13 -0.19 -0.07 -0.01 -0.04 0.97 0.65 1xblA10 VAL 56 HG23 -0.11 -0.03 0.03 -0.04 0.95 0.79 1xblA10 LEU 57 H -0.12 0.56 -0.20 -0.55 8.37 8.06 1xblA10 LEU 57 HA -0.08 0.02 0.36 -0.75 4.35 3.90 1xblA10 LEU 57 HB2 -0.15 0.15 0.09 -0.04 1.64 1.68 1xblA10 LEU 57 HB3 -0.11 -0.26 0.11 -0.04 1.64 1.34 1xblA10 LEU 57 HG -0.04 0.17 0.03 -0.04 1.64 1.76 1xblA10 LEU 57 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1xblA10 LEU 57 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1xblA10 THR 58 H -0.20 0.01 0.05 -0.55 8.28 7.59 1xblA10 THR 58 HA -0.20 -0.16 0.25 -0.75 4.39 3.53 1xblA10 THR 58 HB -0.34 -0.07 0.19 -0.04 4.32 4.05 1xblA10 THR 58 HG23 -0.68 -0.02 0.00 -0.04 1.22 0.48 1xblA10 ASP 59 H -0.10 -0.06 -0.58 -0.55 8.40 7.11 1xblA10 ASP 59 HA -0.07 0.13 0.50 -0.75 4.63 4.43 1xblA10 ASP 59 HB2 -0.08 0.23 -0.14 -0.04 2.71 2.68 1xblA10 ASP 59 HB3 -0.06 0.06 0.05 -0.04 2.70 2.72 1xblA10 SER 60 H -0.06 0.13 -0.12 -0.55 8.46 7.87 1xblA10 SER 60 HA -0.03 -0.01 0.38 -0.75 4.49 4.07 1xblA10 SER 60 HB2 -0.01 0.01 0.06 -0.04 3.95 3.96 1xblA10 SER 60 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.87 1xblA10 GLN 61 H -0.02 0.69 -0.03 -0.55 8.47 8.57 1xblA10 GLN 61 HA 0.03 0.16 0.78 -0.75 4.36 4.57 1xblA10 GLN 61 HB2 0.01 0.12 -0.18 -0.04 2.15 2.06 1xblA10 GLN 61 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 1xblA10 GLN 61 HG2 0.03 -0.11 -0.01 -0.04 2.40 2.27 1xblA10 GLN 61 HG3 0.03 -0.14 -0.01 -0.04 2.39 2.23 1xblA10 GLN 61 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1xblA10 GLN 61 HE22 -0.03 0.08 -0.06 -0.04 7.69 7.64 1xblA10 LYS 62 H 0.01 0.20 0.18 -0.55 8.42 8.25 1xblA10 LYS 62 HA 0.02 -0.03 0.34 -0.75 4.32 3.89 1xblA10 LYS 62 HB2 -0.04 0.15 -0.05 -0.04 1.87 1.89 1xblA10 LYS 62 HB3 -0.03 0.06 0.28 -0.04 1.79 2.06 1xblA10 LYS 62 HG2 -0.01 -0.11 0.16 -0.04 1.46 1.46 1xblA10 LYS 62 HG3 -0.03 0.07 0.15 -0.04 1.46 1.61 1xblA10 LYS 62 HD2 -0.04 -0.02 0.09 -0.04 1.69 1.68 1xblA10 LYS 62 HD3 -0.04 0.30 0.16 -0.04 1.68 2.06 1xblA10 LYS 62 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.97 1xblA10 LYS 62 HE3 -0.02 -0.06 0.07 -0.04 2.99 2.94 1xblA10 ARG 63 H 0.03 -0.18 -0.47 -0.55 8.46 7.29 1xblA10 ARG 63 HA -0.04 0.17 0.79 -0.75 4.34 4.50 1xblA10 ARG 63 HB2 -0.04 0.21 -0.27 -0.04 1.90 1.76 1xblA10 ARG 63 HB3 0.08 0.01 0.06 -0.04 1.80 1.90 1xblA10 ARG 63 HG2 0.15 0.11 -0.02 -0.04 1.67 1.87 1xblA10 ARG 63 HG3 -0.02 -0.06 -0.11 -0.04 1.67 1.44 1xblA10 ARG 63 HD2 -0.38 0.10 0.00 -0.04 3.22 2.90 1xblA10 ARG 63 HD3 -0.20 -0.04 -0.21 -0.04 3.22 2.72 1xblA10 ALA 64 H 0.03 0.27 0.08 -0.55 8.40 8.24 1xblA10 ALA 64 HA -0.00 0.13 0.56 -0.75 4.34 4.28 1xblA10 ALA 64 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1xblA10 ALA 65 H 0.06 -0.11 -0.33 -0.55 8.40 7.47 1xblA10 ALA 65 HA 0.08 0.13 0.40 -0.75 4.34 4.20 1xblA10 ALA 65 HB3 0.15 0.04 -0.02 -0.04 1.41 1.54 1xblA10 TYR 66 H 0.18 0.15 -0.28 -0.55 8.29 7.79 1xblA10 TYR 66 HA 0.02 -0.12 0.28 -0.75 4.56 3.98 1xblA10 TYR 66 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 1xblA10 TYR 66 HB3 0.00 0.22 0.06 -0.04 2.98 3.22 1xblA10 TYR 66 HD2 0.03 0.12 -0.25 -0.04 7.15 7.00 1xblA10 TYR 66 HE2 0.06 0.11 -0.04 -0.04 6.85 6.94 1xblA10 ASP 67 H 0.18 0.37 -0.28 -0.55 8.40 8.12 1xblA10 ASP 67 HA 0.20 0.01 0.40 -0.75 4.63 4.48 1xblA10 ASP 67 HB2 0.07 -0.00 0.08 -0.04 2.71 2.82 1xblA10 ASP 67 HB3 0.04 0.04 0.18 -0.04 2.70 2.92 1xblA10 GLN 68 H 0.04 0.60 -0.06 -0.55 8.47 8.50 1xblA10 GLN 68 HA -0.02 0.02 0.25 -0.75 4.36 3.85 1xblA10 GLN 68 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1xblA10 GLN 68 HB3 -0.12 -0.03 0.12 -0.04 2.02 1.95 1xblA10 GLN 68 HG2 -0.12 0.04 -0.04 -0.04 2.40 2.23 1xblA10 GLN 68 HG3 -0.07 -0.03 0.03 -0.04 2.39 2.28 1xblA10 GLN 68 HE21 -0.34 0.04 -0.10 -0.04 6.97 6.53 1xblA10 GLN 68 HE22 -0.25 -0.03 -0.04 -0.04 7.69 7.33 1xblA10 TYR 69 H 0.11 0.62 -0.01 -0.55 8.29 8.46 1xblA10 TYR 69 HA -0.10 0.05 0.54 -0.75 4.56 4.29 1xblA10 TYR 69 HB2 -0.16 -0.02 -0.08 -0.04 3.06 2.76 1xblA10 TYR 69 HB3 -0.23 0.00 -0.02 -0.04 2.98 2.69 1xblA10 TYR 69 HD2 -0.06 -0.03 -0.03 -0.04 7.15 6.99 1xblA10 TYR 69 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 1xblA10 GLY 70 H -0.06 0.29 -0.40 -0.55 8.43 7.71 1xblA10 GLY 70 HA2 -0.17 0.05 0.40 -0.51 4.01 3.79 1xblA10 GLY 70 HA3 -0.15 0.12 0.69 -0.51 4.01 4.16 1xblA10 HIS 71 H -0.72 0.21 0.07 -0.55 8.41 7.42 1xblA10 HIS 71 HA -1.06 0.11 0.23 -0.75 4.63 3.15 1xblA10 HIS 71 HB2 -0.17 -0.12 -0.11 -0.04 3.26 2.82 1xblA10 HIS 71 HB3 -0.19 0.09 -0.06 -0.04 3.20 3.01 1xblA10 HIS 71 HD2 -0.10 0.01 -0.20 -0.04 6.97 6.65 1xblA10 HIS 71 HE1 -0.10 0.07 -0.16 -0.04 7.75 7.51 1xblA10 ALA 72 H -0.99 0.12 -0.25 -0.55 8.40 6.74 1xblA10 ALA 72 HA -0.08 -0.00 0.05 -0.75 4.34 3.55 1xblA10 ALA 72 HB3 0.13 0.02 0.06 -0.04 1.41 1.59 1xblA10 ALA 73 H -0.58 0.66 -0.55 -0.55 8.40 7.40 1xblA10 ALA 73 HA -0.42 0.11 0.25 -0.75 4.34 3.52 1xblA10 ALA 73 HB3 -0.93 0.01 -0.02 -0.04 1.41 0.42 1xblA10 PHE 74 H 0.05 0.28 -0.27 -0.55 8.34 7.85 1xblA10 PHE 74 HA 0.01 0.04 0.53 -0.75 4.62 4.44 1xblA10 PHE 74 HB2 -0.09 0.13 -0.38 -0.04 3.15 2.77 1xblA10 PHE 74 HB3 -0.05 0.01 -0.15 -0.04 3.06 2.83 1xblA10 PHE 74 HD2 -0.03 0.05 -0.01 -0.04 7.28 7.25 1xblA10 PHE 74 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.32 1xblA10 PHE 74 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1xblA10 GLU 75 H 0.09 0.24 0.06 -0.55 8.60 8.43 1xblA10 GLU 75 HA 0.13 0.14 0.48 -0.75 4.29 4.29 1xblA10 GLU 75 HB2 0.07 -0.12 -0.58 -0.04 2.09 1.43 1xblA10 GLU 75 HB3 0.26 -0.03 -0.09 -0.04 1.99 2.09 1xblA10 GLU 75 HG2 0.16 0.05 -0.06 -0.04 2.34 2.45 1xblA10 GLU 75 HG3 0.25 -0.05 -0.04 -0.04 2.34 2.46 1xblA10 GLN 76 H 0.05 0.07 -0.61 -0.55 8.47 7.43 1xblA10 GLN 76 HA -0.21 0.04 0.07 -0.75 4.36 3.51 1xblA10 GLN 76 HB2 -0.18 0.08 -0.15 -0.04 2.15 1.86 1xblA10 GLN 76 HB3 -0.07 0.09 -0.30 -0.04 2.02 1.69 1xblA10 GLN 76 HG2 -0.13 -0.02 0.00 -0.04 2.40 2.21 1xblA10 GLN 76 HG3 -0.16 0.00 -0.03 -0.04 2.39 2.16 1xblA10 GLN 76 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1xblA10 GLN 76 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59