============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 2 1.000 23.425 -17.738 42.215 -99.200 -91.000 PHE 27 1.000 24.322 -24.256 35.839 -99.200 -91.000 HIS 40 0.900 36.713 -32.370 21.354 -99.200 -91.000 TYR 47 0.840 31.168 -32.130 33.356 -99.200 -91.000 HIS 49 0.900 30.456 -36.460 26.594 -99.200 -91.000 HIS 66 0.900 19.287 -41.246 26.684 -99.200 -91.000 PHE 68 1.000 10.726 -34.509 29.265 -99.200 -91.000 TYR 71 0.840 19.700 -37.035 33.693 -99.200 -91.000 TYR 86 0.840 41.885 -15.991 15.523 -99.200 -91.000 TRP 97 1.040 32.984 -15.614 7.099 -99.200 -91.000 TRP6 97 1.020 30.675 -15.162 7.405 -99.200 -91.000 PHE 106 1.000 22.263 -21.912 10.828 -99.200 -91.000 TYR 108 0.840 25.375 -20.592 21.394 -99.200 -91.000 TYR 109 0.840 17.108 -22.945 14.436 -99.200 -91.000 TYR 110 0.840 20.720 -27.040 13.834 -99.200 -91.000 PHE 114 1.000 15.522 -30.155 17.312 -99.200 -91.000 TYR 118 0.840 11.597 -33.013 25.282 -99.200 -91.000 TYR 145 0.840 34.536 -15.377 18.388 -99.200 -91.000 HIS 150 0.900 28.188 -7.995 16.603 -99.200 -91.000 TYR 163 0.840 9.434 -20.162 23.120 -99.200 -91.000 TRP 204 1.040 45.876 -10.538 24.038 -99.200 -91.000 TRP6 204 1.020 45.826 -12.874 23.653 -99.200 -91.000 HIS 206 0.900 49.370 -5.862 32.542 -99.200 -91.000 HIS 208 0.900 40.752 -7.756 29.230 -99.200 -91.000 PHE 225 1.000 22.179 -12.529 38.847 -99.200 -91.000 PHE 233 1.000 10.595 -7.408 35.898 -99.200 -91.000 TYR 240 0.840 28.631 -6.750 27.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dtdA1 GLY 1 HA2 -0.44 -0.05 0.10 -0.51 4.01 3.12 2dtdA1 GLY 1 HA3 -0.17 0.02 0.09 -0.51 4.01 3.44 2dtdA1 PHE 2 H -0.03 0.19 -0.01 -0.55 8.34 7.94 2dtdA1 PHE 2 HA 0.01 0.16 0.94 -0.75 4.62 4.98 2dtdA1 PHE 2 HB2 -0.02 0.03 0.16 -0.04 3.15 3.29 2dtdA1 PHE 2 HB3 0.01 -0.09 0.08 -0.04 3.06 3.02 2dtdA1 PHE 2 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 2dtdA1 PHE 2 HE2 0.12 -0.00 -0.09 -0.04 7.38 7.37 2dtdA1 PHE 2 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.33 2dtdA1 SER 3 H 0.04 0.27 0.02 -0.55 8.46 8.25 2dtdA1 SER 3 HA 0.04 0.13 0.36 -0.75 4.49 4.27 2dtdA1 SER 3 HB2 0.04 -0.02 0.07 -0.04 3.95 3.99 2dtdA1 SER 3 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 2dtdA1 ASP 4 H 0.10 0.00 -0.27 -0.55 8.40 7.69 2dtdA1 ASP 4 HA 0.05 0.14 0.41 -0.75 4.63 4.47 2dtdA1 ASP 4 HB2 0.04 0.12 0.12 -0.04 2.71 2.94 2dtdA1 ASP 4 HB3 0.05 -0.05 0.09 -0.04 2.70 2.75 2dtdA1 LEU 5 H 0.11 0.37 -0.36 -0.55 8.37 7.94 2dtdA1 LEU 5 HA 0.09 0.12 0.46 -0.75 4.35 4.27 2dtdA1 LEU 5 HB2 0.12 0.14 0.06 -0.04 1.64 1.92 2dtdA1 LEU 5 HB3 0.19 -0.08 -0.01 -0.04 1.64 1.70 2dtdA1 LEU 5 HG 0.11 -0.14 -0.04 -0.04 1.64 1.52 2dtdA1 LEU 5 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2dtdA1 LEU 5 HD23 0.16 0.02 -0.22 -0.04 0.89 0.82 2dtdA1 ARG 6 H 0.06 0.27 -0.23 -0.55 8.46 8.00 2dtdA1 ARG 6 HA 0.06 0.01 0.09 -0.75 4.34 3.74 2dtdA1 ARG 6 HB2 0.04 -0.05 0.11 -0.04 1.90 1.95 2dtdA1 ARG 6 HB3 0.04 0.06 0.19 -0.04 1.80 2.05 2dtdA1 ARG 6 HG2 0.04 0.23 0.15 -0.04 1.67 2.05 2dtdA1 ARG 6 HG3 0.03 -0.06 -0.07 -0.04 1.67 1.52 2dtdA1 ARG 6 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 2dtdA1 ARG 6 HD3 0.03 -0.03 0.11 -0.04 3.22 3.28 2dtdA1 ASP 7 H 0.04 0.74 0.11 -0.55 8.40 8.75 2dtdA1 ASP 7 HA 0.03 0.02 0.40 -0.75 4.63 4.32 2dtdA1 ASP 7 HB2 0.02 0.22 0.05 -0.04 2.71 2.96 2dtdA1 ASP 7 HB3 0.02 -0.07 0.14 -0.04 2.70 2.75 2dtdA1 LYS 8 H 0.04 0.44 -0.60 -0.55 8.42 7.75 2dtdA1 LYS 8 HA -0.00 0.09 0.64 -0.75 4.32 4.29 2dtdA1 LYS 8 HB2 0.04 0.10 0.02 -0.04 1.87 1.98 2dtdA1 LYS 8 HB3 -0.00 -0.08 -0.00 -0.04 1.79 1.66 2dtdA1 LYS 8 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 2dtdA1 LYS 8 HG3 0.03 0.17 -0.13 -0.04 1.46 1.49 2dtdA1 LYS 8 HD2 0.04 0.02 0.06 -0.04 1.69 1.77 2dtdA1 LYS 8 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2dtdA1 LYS 8 HE2 0.02 -0.09 0.03 -0.04 2.99 2.91 2dtdA1 LYS 8 HE3 0.03 0.05 0.08 -0.04 2.99 3.10 2dtdA1 VAL 9 H -0.04 0.12 0.14 -0.55 8.24 7.91 2dtdA1 VAL 9 HA -0.16 0.25 0.75 -0.75 4.13 4.21 2dtdA1 VAL 9 HB -0.08 -0.17 0.02 -0.04 2.12 1.85 2dtdA1 VAL 9 HG13 -0.27 0.02 -0.06 -0.04 0.97 0.62 2dtdA1 VAL 9 HG23 -0.06 0.03 0.01 -0.04 0.95 0.88 2dtdA1 VAL 10 H -0.21 0.71 0.35 -0.55 8.24 8.54 2dtdA1 VAL 10 HA -0.25 0.25 1.10 -0.75 4.13 4.48 2dtdA1 VAL 10 HB -0.35 -0.07 -0.03 -0.04 2.12 1.63 2dtdA1 VAL 10 HG13 -1.10 -0.03 -0.29 -0.04 0.97 -0.49 2dtdA1 VAL 10 HG23 -0.21 0.05 -0.29 -0.04 0.95 0.46 2dtdA1 ILE 11 H -0.21 0.75 0.38 -0.55 8.25 8.62 2dtdA1 ILE 11 HA -0.16 0.25 1.07 -0.75 4.18 4.59 2dtdA1 ILE 11 HB -0.11 -0.01 0.22 -0.04 1.89 1.95 2dtdA1 ILE 11 HG12 -0.11 0.01 -0.06 -0.04 1.49 1.29 2dtdA1 ILE 11 HG13 -0.13 0.02 -0.12 -0.04 1.21 0.94 2dtdA1 ILE 11 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2dtdA1 ILE 11 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 2dtdA1 VAL 12 H -0.12 0.72 0.35 -0.55 8.24 8.64 2dtdA1 VAL 12 HA -0.14 0.27 1.06 -0.75 4.13 4.56 2dtdA1 VAL 12 HB -0.15 -0.07 0.05 -0.04 2.12 1.92 2dtdA1 VAL 12 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 2dtdA1 VAL 12 HG23 -0.23 0.02 -0.33 -0.04 0.95 0.37 2dtdA1 THR 13 H -0.09 0.59 0.37 -0.55 8.28 8.60 2dtdA1 THR 13 HA -0.01 0.20 0.99 -0.75 4.39 4.82 2dtdA1 THR 13 HB 0.02 0.04 0.24 -0.04 4.32 4.58 2dtdA1 THR 13 HG23 -0.04 0.06 0.05 -0.04 1.22 1.26 2dtdA1 GLY 14 H 0.05 0.64 0.38 -0.55 8.43 8.95 2dtdA1 GLY 14 HA2 0.08 -0.06 0.44 -0.51 4.01 3.96 2dtdA1 GLY 14 HA3 0.06 0.02 0.52 -0.51 4.01 4.10 2dtdA1 ALA 15 H 0.07 0.18 -0.20 -0.55 8.40 7.91 2dtdA1 ALA 15 HA 0.02 0.00 0.44 -0.75 4.34 4.04 2dtdA1 ALA 15 HB3 -0.11 0.04 -0.13 -0.04 1.41 1.18 2dtdA1 SER 16 H 0.12 0.01 -0.36 -0.55 8.46 7.69 2dtdA1 SER 16 HA 0.18 0.22 0.46 -0.75 4.49 4.60 2dtdA1 SER 16 HB2 0.09 0.08 -0.30 -0.04 3.95 3.78 2dtdA1 SER 16 HB3 0.15 0.06 -0.11 -0.04 3.93 3.98 2dtdA1 MET 17 H 0.08 0.16 -0.18 -0.55 8.47 7.98 2dtdA1 MET 17 HA 0.06 0.24 0.47 -0.75 4.52 4.54 2dtdA1 MET 17 HB2 0.03 -0.06 0.16 -0.04 2.15 2.24 2dtdA1 MET 17 HB3 0.03 0.17 -0.26 -0.04 2.03 1.93 2dtdA1 MET 17 HG2 0.07 -0.05 -0.13 -0.04 2.63 2.48 2dtdA1 MET 17 HG3 0.05 -0.06 -0.36 -0.04 2.56 2.15 2dtdA1 MET 17 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 2dtdA1 GLY 18 H 0.04 0.20 0.16 -0.55 8.43 8.28 2dtdA1 GLY 18 HA2 0.03 0.11 0.41 -0.51 4.01 4.06 2dtdA1 GLY 18 HA3 0.04 -0.04 0.45 -0.51 4.01 3.95 2dtdA1 ILE 19 H 0.04 0.14 0.21 -0.55 8.25 8.09 2dtdA1 ILE 19 HA 0.03 0.03 0.45 -0.75 4.18 3.94 2dtdA1 ILE 19 HB 0.04 0.04 0.15 -0.04 1.89 2.07 2dtdA1 ILE 19 HG12 0.02 0.00 0.02 -0.04 1.49 1.50 2dtdA1 ILE 19 HG13 0.03 -0.12 0.02 -0.04 1.21 1.10 2dtdA1 ILE 19 HG23 0.03 0.04 -0.15 -0.04 0.93 0.80 2dtdA1 ILE 19 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 2dtdA1 GLY 20 H 0.03 0.16 0.02 -0.55 8.43 8.10 2dtdA1 GLY 20 HA2 0.00 0.07 0.31 -0.51 4.01 3.89 2dtdA1 GLY 20 HA3 0.02 0.36 0.31 -0.51 4.01 4.19 2dtdA1 ARG 21 H 0.03 0.34 -0.51 -0.55 8.46 7.77 2dtdA1 ARG 21 HA -0.05 0.25 0.38 -0.75 4.34 4.17 2dtdA1 ARG 21 HB2 0.10 0.03 -0.49 -0.04 1.90 1.51 2dtdA1 ARG 21 HB3 0.06 -0.05 -0.32 -0.04 1.80 1.45 2dtdA1 ARG 21 HG2 0.09 -0.03 -0.39 -0.04 1.67 1.29 2dtdA1 ARG 21 HG3 0.21 0.06 -0.07 -0.04 1.67 1.83 2dtdA1 ARG 21 HD2 0.07 -0.17 -0.08 -0.04 3.22 2.99 2dtdA1 ARG 21 HD3 0.08 -0.00 -0.07 -0.04 3.22 3.18 2dtdA1 ALA 22 H 0.02 0.41 -0.30 -0.55 8.40 7.98 2dtdA1 ALA 22 HA 0.03 0.04 0.34 -0.75 4.34 3.99 2dtdA1 ALA 22 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 2dtdA1 ILE 23 H 0.01 0.47 -0.31 -0.55 8.25 7.87 2dtdA1 ILE 23 HA 0.06 0.00 0.41 -0.75 4.18 3.90 2dtdA1 ILE 23 HB 0.03 0.11 0.10 -0.04 1.89 2.09 2dtdA1 ILE 23 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.40 2dtdA1 ILE 23 HG13 0.03 0.09 -0.02 -0.04 1.21 1.27 2dtdA1 ILE 23 HG23 0.23 0.00 -0.22 -0.04 0.93 0.90 2dtdA1 ILE 23 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2dtdA1 ALA 24 H -0.09 0.52 -0.12 -0.55 8.40 8.15 2dtdA1 ALA 24 HA -0.07 0.05 0.34 -0.75 4.34 3.91 2dtdA1 ALA 24 HB3 -0.78 0.02 0.05 -0.04 1.41 0.65 2dtdA1 GLU 25 H -0.04 0.59 -0.17 -0.55 8.60 8.44 2dtdA1 GLU 25 HA 0.12 0.01 0.39 -0.75 4.29 4.06 2dtdA1 GLU 25 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 2dtdA1 GLU 25 HB3 0.08 -0.03 -0.00 -0.04 1.99 1.99 2dtdA1 GLU 25 HG2 0.22 -0.06 0.03 -0.04 2.34 2.49 2dtdA1 GLU 25 HG3 0.20 0.11 0.05 -0.04 2.34 2.66 2dtdA1 ARG 26 H 0.03 0.43 -0.32 -0.55 8.46 8.05 2dtdA1 ARG 26 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2dtdA1 ARG 26 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.83 2dtdA1 ARG 26 HB3 -0.09 0.12 0.13 -0.04 1.80 1.92 2dtdA1 ARG 26 HG2 -0.13 0.01 -0.18 -0.04 1.67 1.33 2dtdA1 ARG 26 HG3 -0.29 0.03 -0.33 -0.04 1.67 1.04 2dtdA1 ARG 26 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2dtdA1 ARG 26 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2dtdA1 PHE 27 H 0.17 0.50 -0.17 -0.55 8.34 8.29 2dtdA1 PHE 27 HA 0.03 0.04 0.36 -0.75 4.62 4.29 2dtdA1 PHE 27 HB2 -0.04 0.09 0.06 -0.04 3.15 3.21 2dtdA1 PHE 27 HB3 -0.02 -0.00 -0.13 -0.04 3.06 2.87 2dtdA1 PHE 27 HD2 -0.03 0.18 -0.08 -0.04 7.28 7.31 2dtdA1 PHE 27 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.13 2dtdA1 PHE 27 HZ -0.06 0.06 -0.24 -0.04 7.32 7.03 2dtdA1 VAL 28 H 0.14 0.47 -0.25 -0.55 8.24 8.04 2dtdA1 VAL 28 HA 0.11 0.19 0.41 -0.75 4.13 4.08 2dtdA1 VAL 28 HB 0.12 0.06 0.15 -0.04 2.12 2.41 2dtdA1 VAL 28 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2dtdA1 VAL 28 HG23 0.19 0.03 -0.08 -0.04 0.95 1.06 2dtdA1 ASP 29 H 0.06 0.55 -0.16 -0.55 8.40 8.30 2dtdA1 ASP 29 HA 0.04 0.00 0.37 -0.75 4.63 4.29 2dtdA1 ASP 29 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 2dtdA1 ASP 29 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 2dtdA1 GLU 30 H 0.05 0.29 -0.59 -0.55 8.60 7.79 2dtdA1 GLU 30 HA 0.02 0.03 0.52 -0.75 4.29 4.11 2dtdA1 GLU 30 HB2 0.08 0.12 0.06 -0.04 2.09 2.30 2dtdA1 GLU 30 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2dtdA1 GLU 30 HG2 -0.05 0.25 -0.06 -0.04 2.34 2.44 2dtdA1 GLU 30 HG3 -0.08 -0.06 -0.06 -0.04 2.34 2.09 2dtdA1 GLY 31 H 0.06 0.59 -0.38 -0.55 8.43 8.15 2dtdA1 GLY 31 HA2 0.05 0.04 0.33 -0.51 4.01 3.91 2dtdA1 GLY 31 HA3 0.04 0.03 0.64 -0.51 4.01 4.22 2dtdA1 SER 32 H 0.11 0.40 -0.07 -0.55 8.46 8.35 2dtdA1 SER 32 HA 0.06 0.04 0.57 -0.75 4.49 4.41 2dtdA1 SER 32 HB2 0.18 -0.14 -0.20 -0.04 3.95 3.74 2dtdA1 SER 32 HB3 0.05 0.12 -0.05 -0.04 3.93 4.01 2dtdA1 LYS 33 H -0.01 0.65 0.06 -0.55 8.42 8.57 2dtdA1 LYS 33 HA 0.03 0.08 0.71 -0.75 4.32 4.38 2dtdA1 LYS 33 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.80 2dtdA1 LYS 33 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.73 2dtdA1 LYS 33 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.45 2dtdA1 LYS 33 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 2dtdA1 LYS 33 HD2 0.07 0.09 -0.03 -0.04 1.69 1.78 2dtdA1 LYS 33 HD3 0.23 -0.05 0.01 -0.04 1.68 1.84 2dtdA1 LYS 33 HE2 0.07 -0.08 0.03 -0.04 2.99 2.96 2dtdA1 LYS 33 HE3 0.04 0.02 0.07 -0.04 2.99 3.08 2dtdA1 VAL 34 H 0.02 0.20 0.10 -0.55 8.24 8.01 2dtdA1 VAL 34 HA -0.14 0.37 1.01 -0.75 4.13 4.61 2dtdA1 VAL 34 HB 0.10 -0.08 0.07 -0.04 2.12 2.16 2dtdA1 VAL 34 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.60 2dtdA1 VAL 34 HG23 0.04 0.07 -0.30 -0.04 0.95 0.71 2dtdA1 ILE 35 H -0.15 0.72 0.41 -0.55 8.25 8.68 2dtdA1 ILE 35 HA 0.05 0.18 0.92 -0.75 4.18 4.57 2dtdA1 ILE 35 HB -0.13 -0.03 0.07 -0.04 1.89 1.77 2dtdA1 ILE 35 HG12 -0.19 0.01 -0.11 -0.04 1.49 1.15 2dtdA1 ILE 35 HG13 -0.11 0.02 -0.21 -0.04 1.21 0.87 2dtdA1 ILE 35 HG23 0.01 -0.02 -0.29 -0.04 0.93 0.59 2dtdA1 ILE 35 HD13 -0.71 -0.04 -0.27 -0.04 0.88 -0.18 2dtdA1 ASP 36 H 0.17 0.84 0.25 -0.55 8.40 9.11 2dtdA1 ASP 36 HA 0.01 0.28 0.92 -0.75 4.63 5.09 2dtdA1 ASP 36 HB2 0.19 0.02 0.01 -0.04 2.71 2.88 2dtdA1 ASP 36 HB3 0.41 0.16 0.20 -0.04 2.70 3.43 2dtdA1 LEU 37 H 0.00 0.55 0.28 -0.55 8.37 8.66 2dtdA1 LEU 37 HA -0.08 0.38 1.01 -0.75 4.35 4.92 2dtdA1 LEU 37 HB2 -0.01 -0.11 0.16 -0.04 1.64 1.64 2dtdA1 LEU 37 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.58 2dtdA1 LEU 37 HG -0.03 0.03 -0.23 -0.04 1.64 1.36 2dtdA1 LEU 37 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2dtdA1 LEU 37 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.71 2dtdA1 SER 38 H 0.01 0.58 0.24 -0.55 8.46 8.75 2dtdA1 SER 38 HA 0.05 0.11 0.75 -0.75 4.49 4.64 2dtdA1 SER 38 HB2 0.10 -0.11 0.25 -0.04 3.95 4.14 2dtdA1 SER 38 HB3 0.12 -0.20 -0.03 -0.04 3.93 3.78 2dtdA1 ILE 39 H -0.07 0.07 0.23 -0.55 8.25 7.93 2dtdA1 ILE 39 HA -0.02 0.08 0.57 -0.75 4.18 4.07 2dtdA1 ILE 39 HB -0.19 0.05 0.05 -0.04 1.89 1.77 2dtdA1 ILE 39 HG12 -0.26 -0.09 0.16 -0.04 1.49 1.26 2dtdA1 ILE 39 HG13 -1.17 0.05 -0.11 -0.04 1.21 -0.06 2dtdA1 ILE 39 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.80 2dtdA1 ILE 39 HD13 -0.19 0.01 -0.00 -0.04 0.88 0.65 2dtdA1 HIS 40 H -0.01 -0.05 -0.09 -0.55 8.41 7.71 2dtdA1 HIS 40 HA 0.02 0.22 0.86 -0.75 4.63 4.98 2dtdA1 HIS 40 HB2 0.03 -0.10 -0.05 -0.04 3.26 3.10 2dtdA1 HIS 40 HB3 0.00 0.13 -0.04 -0.04 3.20 3.25 2dtdA1 HIS 40 HD2 0.02 0.10 -0.07 -0.04 6.97 6.97 2dtdA1 HIS 40 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2dtdA1 ASP 41 H 0.03 0.15 0.11 -0.55 8.40 8.15 2dtdA1 ASP 41 HA -0.65 0.21 0.60 -0.75 4.63 4.04 2dtdA1 ASP 41 HB2 -0.06 -0.02 0.16 -0.04 2.71 2.74 2dtdA1 ASP 41 HB3 -0.16 0.05 0.05 -0.04 2.70 2.59 2dtdA1 PRO 42 HA -0.01 0.12 0.45 -0.51 4.44 4.49 2dtdA1 PRO 42 HB2 -0.04 0.05 0.05 -0.04 2.28 2.29 2dtdA1 PRO 42 HB3 0.15 -0.08 0.05 -0.04 2.02 2.10 2dtdA1 PRO 42 HG2 -0.20 0.20 -0.11 -0.04 2.03 1.88 2dtdA1 PRO 42 HG3 0.06 0.03 -0.08 -0.04 2.03 2.00 2dtdA1 PRO 42 HD2 -0.64 0.07 0.16 -0.04 3.68 3.23 2dtdA1 PRO 42 HD3 -0.31 0.15 0.13 -0.04 3.65 3.58 2dtdA1 GLY 43 H -0.10 -0.08 -0.91 -0.55 8.43 6.79 2dtdA1 GLY 43 HA2 -0.06 -0.02 0.21 -0.51 4.01 3.63 2dtdA1 GLY 43 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 2dtdA1 GLU 44 H -0.04 0.06 0.13 -0.55 8.60 8.20 2dtdA1 GLU 44 HA -0.06 0.06 0.48 -0.75 4.29 4.01 2dtdA1 GLU 44 HB2 -0.03 0.04 0.04 -0.04 2.09 2.10 2dtdA1 GLU 44 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 2dtdA1 GLU 44 HG2 -0.03 -0.07 0.18 -0.04 2.34 2.38 2dtdA1 GLU 44 HG3 -0.03 0.03 0.18 -0.04 2.34 2.48 2dtdA1 ALA 45 H -0.15 0.30 0.28 -0.55 8.40 8.29 2dtdA1 ALA 45 HA -0.15 0.10 0.79 -0.75 4.34 4.33 2dtdA1 ALA 45 HB3 -0.72 0.03 -0.07 -0.04 1.41 0.61 2dtdA1 LYS 46 H -0.06 0.10 0.13 -0.55 8.42 8.04 2dtdA1 LYS 46 HA -0.02 0.14 0.59 -0.75 4.32 4.29 2dtdA1 LYS 46 HB2 0.11 -0.04 0.07 -0.04 1.87 1.97 2dtdA1 LYS 46 HB3 0.07 0.06 0.09 -0.04 1.79 1.97 2dtdA1 LYS 46 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2dtdA1 LYS 46 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.38 2dtdA1 LYS 46 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2dtdA1 LYS 46 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2dtdA1 LYS 46 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 2dtdA1 LYS 46 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 2dtdA1 TYR 47 H -0.37 -0.06 -0.15 -0.55 8.29 7.15 2dtdA1 TYR 47 HA 0.04 0.22 0.87 -0.75 4.56 4.93 2dtdA1 TYR 47 HB2 0.03 0.12 -0.06 -0.04 3.06 3.10 2dtdA1 TYR 47 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.93 2dtdA1 TYR 47 HD2 0.05 0.09 -0.15 -0.04 7.15 7.10 2dtdA1 TYR 47 HE2 0.05 -0.05 -0.07 -0.04 6.85 6.74 2dtdA1 ASP 48 H 0.17 0.68 0.36 -0.55 8.40 9.05 2dtdA1 ASP 48 HA 0.10 0.09 0.58 -0.75 4.63 4.64 2dtdA1 ASP 48 HB2 0.16 0.05 0.13 -0.04 2.71 3.01 2dtdA1 ASP 48 HB3 0.11 0.01 0.17 -0.04 2.70 2.95 2dtdA1 HIS 49 H 0.15 0.24 0.21 -0.55 8.41 8.47 2dtdA1 HIS 49 HA 0.10 0.18 0.95 -0.75 4.63 5.11 2dtdA1 HIS 49 HB2 0.08 0.05 -0.10 -0.04 3.26 3.24 2dtdA1 HIS 49 HB3 0.02 -0.01 0.04 -0.04 3.20 3.21 2dtdA1 HIS 49 HD2 0.02 -0.01 -0.22 -0.04 6.97 6.71 2dtdA1 HIS 49 HE1 0.04 0.06 -0.30 -0.04 7.75 7.51 2dtdA1 ILE 50 H -0.45 0.72 0.32 -0.55 8.25 8.29 2dtdA1 ILE 50 HA -0.22 0.14 0.90 -0.75 4.18 4.25 2dtdA1 ILE 50 HB -0.11 -0.03 0.05 -0.04 1.89 1.75 2dtdA1 ILE 50 HG12 -0.00 0.06 -0.03 -0.04 1.49 1.48 2dtdA1 ILE 50 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.71 2dtdA1 ILE 50 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 2dtdA1 ILE 50 HD13 0.13 0.00 -0.08 -0.04 0.88 0.90 2dtdA1 GLU 51 H -0.16 0.14 0.08 -0.55 8.60 8.12 2dtdA1 GLU 51 HA -0.01 0.21 0.49 -0.75 4.29 4.23 2dtdA1 GLU 51 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 2dtdA1 GLU 51 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 2dtdA1 GLU 51 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2dtdA1 GLU 51 HG3 0.00 -0.04 -0.21 -0.04 2.34 2.06 2dtdA1 CYS 52 H -0.02 0.46 0.02 -0.55 8.50 8.41 2dtdA1 CYS 52 HA -0.03 0.05 0.57 -0.75 4.58 4.41 2dtdA1 CYS 52 HB2 -0.06 0.19 -0.49 -0.04 2.97 2.56 2dtdA1 CYS 52 HB3 -0.03 -0.10 -0.14 -0.04 2.97 2.66 2dtdA1 ASP 53 H -0.01 0.23 0.04 -0.55 8.40 8.11 2dtdA1 ASP 53 HA 0.01 0.07 0.70 -0.75 4.63 4.66 2dtdA1 ASP 53 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 2dtdA1 ASP 53 HB3 0.00 0.01 0.19 -0.04 2.70 2.85 2dtdA1 VAL 54 H 0.06 0.18 0.08 -0.55 8.24 8.01 2dtdA1 VAL 54 HA 0.11 0.14 0.28 -0.75 4.13 3.91 2dtdA1 VAL 54 HB 0.17 0.10 0.15 -0.04 2.12 2.51 2dtdA1 VAL 54 HG13 0.08 0.00 0.04 -0.04 0.97 1.05 2dtdA1 VAL 54 HG23 0.12 0.01 -0.03 -0.04 0.95 1.00 2dtdA1 THR 55 H 0.10 -0.02 -0.47 -0.55 8.28 7.35 2dtdA1 THR 55 HA 0.34 0.24 0.58 -0.75 4.39 4.80 2dtdA1 THR 55 HB 0.12 0.03 0.03 -0.04 4.32 4.46 2dtdA1 THR 55 HG23 0.10 0.02 -0.26 -0.04 1.22 1.04 2dtdA1 ASN 56 H 0.05 0.46 -0.30 -0.55 8.53 8.19 2dtdA1 ASN 56 HA -0.06 0.21 0.77 -0.75 4.76 4.92 2dtdA1 ASN 56 HB2 -0.01 0.00 0.06 -0.04 2.88 2.89 2dtdA1 ASN 56 HB3 -0.03 0.09 0.26 -0.04 2.79 3.06 2dtdA1 ASN 56 HD21 -0.04 0.06 0.01 -0.04 7.03 7.01 2dtdA1 ASN 56 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 2dtdA1 PRO 57 HA -0.30 0.11 0.39 -0.51 4.44 4.12 2dtdA1 PRO 57 HB2 -0.20 0.07 -0.01 -0.04 2.28 2.09 2dtdA1 PRO 57 HB3 -1.53 0.09 0.06 -0.04 2.02 0.60 2dtdA1 PRO 57 HG2 -0.20 -0.05 0.08 -0.04 2.03 1.82 2dtdA1 PRO 57 HG3 -0.29 0.10 0.06 -0.04 2.03 1.86 2dtdA1 PRO 57 HD2 -0.17 0.05 0.29 -0.04 3.68 3.81 2dtdA1 PRO 57 HD3 -0.48 0.34 0.07 -0.04 3.65 3.55 2dtdA1 ASP 58 H -0.17 0.12 -0.20 -0.55 8.40 7.61 2dtdA1 ASP 58 HA -0.23 0.15 0.46 -0.75 4.63 4.25 2dtdA1 ASP 58 HB2 -0.10 -0.05 0.05 -0.04 2.71 2.57 2dtdA1 ASP 58 HB3 -0.10 0.06 -0.02 -0.04 2.70 2.60 2dtdA1 GLN 59 H -0.11 0.08 -0.20 -0.55 8.47 7.70 2dtdA1 GLN 59 HA -0.08 0.11 0.48 -0.75 4.36 4.12 2dtdA1 GLN 59 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.12 2dtdA1 GLN 59 HB3 -0.05 0.12 0.10 -0.04 2.02 2.15 2dtdA1 GLN 59 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 2dtdA1 GLN 59 HG3 -0.05 0.06 0.07 -0.04 2.39 2.43 2dtdA1 GLN 59 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2dtdA1 GLN 59 HE22 -0.04 0.07 -0.00 -0.04 7.69 7.67 2dtdA1 VAL 60 H -0.10 0.46 -0.22 -0.55 8.24 7.84 2dtdA1 VAL 60 HA -0.01 0.00 0.29 -0.75 4.13 3.66 2dtdA1 VAL 60 HB 0.03 0.05 0.06 -0.04 2.12 2.22 2dtdA1 VAL 60 HG13 0.20 -0.01 -0.33 -0.04 0.97 0.78 2dtdA1 VAL 60 HG23 0.10 0.07 -0.09 -0.04 0.95 1.00 2dtdA1 LYS 61 H -0.41 0.60 -0.13 -0.55 8.42 7.93 2dtdA1 LYS 61 HA -0.39 0.06 0.36 -0.75 4.32 3.60 2dtdA1 LYS 61 HB2 -1.93 0.05 0.12 -0.04 1.87 0.07 2dtdA1 LYS 61 HB3 -0.55 0.02 0.16 -0.04 1.79 1.37 2dtdA1 LYS 61 HG2 -0.25 -0.02 -0.26 -0.04 1.46 0.89 2dtdA1 LYS 61 HG3 -0.46 0.03 0.01 -0.04 1.46 1.01 2dtdA1 LYS 61 HD2 -0.52 -0.00 -0.02 -0.04 1.69 1.10 2dtdA1 LYS 61 HD3 -0.28 -0.04 -0.03 -0.04 1.68 1.30 2dtdA1 LYS 61 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 2dtdA1 LYS 61 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2dtdA1 ALA 62 H -0.18 0.51 -0.20 -0.55 8.40 7.98 2dtdA1 ALA 62 HA -0.05 0.02 0.36 -0.75 4.34 3.91 2dtdA1 ALA 62 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 2dtdA1 SER 63 H -0.05 0.59 -0.25 -0.55 8.46 8.19 2dtdA1 SER 63 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 2dtdA1 SER 63 HB2 -0.01 0.10 0.11 -0.04 3.95 4.11 2dtdA1 SER 63 HB3 -0.01 -0.07 -0.07 -0.04 3.93 3.74 2dtdA1 ILE 64 H 0.01 0.60 -0.12 -0.55 8.25 8.20 2dtdA1 ILE 64 HA 0.03 -0.01 0.40 -0.75 4.18 3.85 2dtdA1 ILE 64 HB 0.11 0.09 0.08 -0.04 1.89 2.13 2dtdA1 ILE 64 HG12 0.05 -0.05 -0.04 -0.04 1.49 1.42 2dtdA1 ILE 64 HG13 0.05 0.01 0.00 -0.04 1.21 1.23 2dtdA1 ILE 64 HG23 0.20 0.00 -0.29 -0.04 0.93 0.80 2dtdA1 ILE 64 HD13 0.14 -0.04 -0.08 -0.04 0.88 0.86 2dtdA1 ASP 65 H 0.05 0.71 -0.08 -0.55 8.40 8.53 2dtdA1 ASP 65 HA 0.00 0.05 0.39 -0.75 4.63 4.31 2dtdA1 ASP 65 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 2dtdA1 ASP 65 HB3 0.09 -0.05 -0.02 -0.04 2.70 2.68 2dtdA1 HIS 66 H 0.12 0.56 -0.22 -0.55 8.41 8.33 2dtdA1 HIS 66 HA -0.00 -0.01 0.38 -0.75 4.63 4.25 2dtdA1 HIS 66 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.31 2dtdA1 HIS 66 HB3 -0.01 0.16 0.15 -0.04 3.20 3.47 2dtdA1 HIS 66 HD2 0.02 0.01 -0.15 -0.04 6.97 6.81 2dtdA1 HIS 66 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2dtdA1 ILE 67 H 0.06 0.49 -0.17 -0.55 8.25 8.08 2dtdA1 ILE 67 HA 0.08 -0.01 0.41 -0.75 4.18 3.90 2dtdA1 ILE 67 HB 0.00 0.12 0.14 -0.04 1.89 2.10 2dtdA1 ILE 67 HG12 0.09 -0.06 -0.04 -0.04 1.49 1.44 2dtdA1 ILE 67 HG13 0.11 0.12 0.03 -0.04 1.21 1.43 2dtdA1 ILE 67 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.65 2dtdA1 ILE 67 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 2dtdA1 PHE 68 H -0.05 0.57 -0.17 -0.55 8.34 8.13 2dtdA1 PHE 68 HA -0.17 0.04 0.26 -0.75 4.62 3.99 2dtdA1 PHE 68 HB2 -0.84 0.01 0.02 -0.04 3.15 2.29 2dtdA1 PHE 68 HB3 -0.73 0.10 0.08 -0.04 3.06 2.47 2dtdA1 PHE 68 HD2 -0.19 -0.03 -0.24 -0.04 7.28 6.78 2dtdA1 PHE 68 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 2dtdA1 PHE 68 HZ 0.07 0.03 -0.01 -0.04 7.32 7.37 2dtdA1 LYS 69 H -0.06 0.43 -0.22 -0.55 8.42 8.01 2dtdA1 LYS 69 HA -0.12 0.06 0.45 -0.75 4.32 3.95 2dtdA1 LYS 69 HB2 -0.12 0.02 0.04 -0.04 1.87 1.78 2dtdA1 LYS 69 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 2dtdA1 LYS 69 HG2 0.01 0.48 0.12 -0.04 1.46 2.03 2dtdA1 LYS 69 HG3 0.04 -0.13 -0.03 -0.04 1.46 1.30 2dtdA1 LYS 69 HD2 0.15 -0.05 -0.03 -0.04 1.69 1.72 2dtdA1 LYS 69 HD3 0.27 -0.07 -0.16 -0.04 1.68 1.68 2dtdA1 LYS 69 HE2 0.22 -0.03 -0.02 -0.04 2.99 3.12 2dtdA1 LYS 69 HE3 0.06 0.16 0.12 -0.04 2.99 3.29 2dtdA1 GLU 70 H -0.27 0.51 -0.12 -0.55 8.60 8.16 2dtdA1 GLU 70 HA -0.27 0.04 0.55 -0.75 4.29 3.85 2dtdA1 GLU 70 HB2 -0.56 -0.05 0.10 -0.04 2.09 1.54 2dtdA1 GLU 70 HB3 -0.36 0.06 0.15 -0.04 1.99 1.80 2dtdA1 GLU 70 HG2 -0.79 0.04 -0.18 -0.04 2.34 1.38 2dtdA1 GLU 70 HG3 -0.33 -0.05 0.05 -0.04 2.34 1.96 2dtdA1 TYR 71 H -0.08 0.61 0.00 -0.55 8.29 8.27 2dtdA1 TYR 71 HA -0.13 0.16 0.92 -0.75 4.56 4.76 2dtdA1 TYR 71 HB2 -0.15 0.15 0.11 -0.04 3.06 3.13 2dtdA1 TYR 71 HB3 -0.11 -0.03 0.10 -0.04 2.98 2.90 2dtdA1 TYR 71 HD2 -0.09 0.10 0.06 -0.04 7.15 7.18 2dtdA1 TYR 71 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.68 2dtdA1 GLY 72 H -0.35 0.44 -0.07 -0.55 8.43 7.91 2dtdA1 GLY 72 HA2 -0.47 0.01 0.36 -0.51 4.01 3.41 2dtdA1 GLY 72 HA3 -0.22 0.09 0.61 -0.51 4.01 3.98 2dtdA1 SER 73 H -0.22 0.22 -0.23 -0.55 8.46 7.69 2dtdA1 SER 73 HA 0.02 0.09 0.29 -0.75 4.49 4.14 2dtdA1 SER 73 HB2 0.07 -0.02 0.07 -0.04 3.95 4.02 2dtdA1 SER 73 HB3 -0.03 0.24 -0.05 -0.04 3.93 4.05 2dtdA1 ILE 74 H 0.14 0.39 0.00 -0.55 8.25 8.24 2dtdA1 ILE 74 HA -0.03 0.08 0.63 -0.75 4.18 4.11 2dtdA1 ILE 74 HB 0.10 0.01 -0.03 -0.04 1.89 1.93 2dtdA1 ILE 74 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.36 2dtdA1 ILE 74 HG13 0.15 -0.06 -0.67 -0.04 1.21 0.59 2dtdA1 ILE 74 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2dtdA1 ILE 74 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2dtdA1 SER 75 H -0.05 0.47 0.29 -0.55 8.46 8.63 2dtdA1 SER 75 HA -0.01 0.25 1.03 -0.75 4.49 5.01 2dtdA1 SER 75 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 2dtdA1 SER 75 HB3 -0.01 0.12 0.06 -0.04 3.93 4.05 2dtdA1 VAL 76 H -0.10 0.37 0.34 -0.55 8.24 8.30 2dtdA1 VAL 76 HA -0.09 0.53 1.16 -0.75 4.13 4.98 2dtdA1 VAL 76 HB -0.27 -0.14 0.06 -0.04 2.12 1.72 2dtdA1 VAL 76 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 2dtdA1 VAL 76 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2dtdA1 LEU 77 H -0.11 0.58 0.37 -0.55 8.37 8.67 2dtdA1 LEU 77 HA -0.15 0.16 1.01 -0.75 4.35 4.62 2dtdA1 LEU 77 HB2 -0.08 0.04 -0.06 -0.04 1.64 1.50 2dtdA1 LEU 77 HB3 -0.10 0.02 0.10 -0.04 1.64 1.62 2dtdA1 LEU 77 HG -0.13 -0.08 -0.43 -0.04 1.64 0.96 2dtdA1 LEU 77 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.73 2dtdA1 LEU 77 HD23 -0.08 -0.00 -0.24 -0.04 0.89 0.53 2dtdA1 VAL 78 H -0.18 0.85 0.35 -0.55 8.24 8.72 2dtdA1 VAL 78 HA -0.13 0.34 1.18 -0.75 4.13 4.77 2dtdA1 VAL 78 HB -0.14 -0.11 0.23 -0.04 2.12 2.06 2dtdA1 VAL 78 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 2dtdA1 VAL 78 HG23 -0.12 0.01 -0.17 -0.04 0.95 0.63 2dtdA1 ASN 79 H -0.27 0.50 0.21 -0.55 8.53 8.42 2dtdA1 ASN 79 HA -0.34 -0.05 0.79 -0.75 4.76 4.40 2dtdA1 ASN 79 HB2 -0.84 0.02 0.23 -0.04 2.88 2.26 2dtdA1 ASN 79 HB3 -2.14 0.02 0.05 -0.04 2.79 0.68 2dtdA1 ASN 79 HD21 -0.14 0.04 -0.05 -0.04 7.03 6.84 2dtdA1 ASN 79 HD22 -0.24 0.02 -0.05 -0.04 7.74 7.44 2dtdA1 ASN 80 H -0.14 -0.06 0.29 -0.55 8.53 8.08 2dtdA1 ASN 80 HA 0.05 0.21 0.94 -0.75 4.76 5.20 2dtdA1 ASN 80 HB2 -0.03 0.01 -0.18 -0.04 2.88 2.64 2dtdA1 ASN 80 HB3 -0.02 0.33 0.10 -0.04 2.79 3.16 2dtdA1 ASN 80 HD21 0.05 -0.26 0.05 -0.04 7.03 6.82 2dtdA1 ASN 80 HD22 0.03 0.27 -0.01 -0.04 7.74 7.99 2dtdA1 ALA 81 H 0.04 -0.08 0.02 -0.55 8.40 7.84 2dtdA1 ALA 81 HA 0.09 -0.05 0.42 -0.75 4.34 4.04 2dtdA1 ALA 81 HB3 0.10 -0.02 0.06 -0.04 1.41 1.50 2dtdA1 GLY 82 H 0.09 0.16 0.31 -0.55 8.43 8.44 2dtdA1 GLY 82 HA2 0.04 0.07 0.51 -0.51 4.01 4.12 2dtdA1 GLY 82 HA3 0.06 0.16 0.33 -0.51 4.01 4.05 2dtdA1 ILE 83 H 0.03 0.30 0.23 -0.55 8.25 8.26 2dtdA1 ILE 83 HA 0.03 0.15 0.80 -0.75 4.18 4.40 2dtdA1 ILE 83 HB -0.00 -0.01 0.06 -0.04 1.89 1.89 2dtdA1 ILE 83 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2dtdA1 ILE 83 HG13 -0.02 -0.00 -0.29 -0.04 1.21 0.86 2dtdA1 ILE 83 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.72 2dtdA1 ILE 83 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 2dtdA1 GLU 84 H -0.07 0.26 0.15 -0.55 8.60 8.39 2dtdA1 GLU 84 HA -0.13 0.10 0.71 -0.75 4.29 4.20 2dtdA1 GLU 84 HB2 -0.38 0.07 -0.16 -0.04 2.09 1.59 2dtdA1 GLU 84 HB3 -0.33 -0.02 0.00 -0.04 1.99 1.60 2dtdA1 GLU 84 HG2 -1.06 0.02 -0.28 -0.04 2.34 0.97 2dtdA1 GLU 84 HG3 -0.56 -0.04 0.10 -0.04 2.34 1.80 2dtdA1 SER 85 H -0.29 0.27 0.20 -0.55 8.46 8.09 2dtdA1 SER 85 HA -0.25 0.18 0.79 -0.75 4.49 4.45 2dtdA1 SER 85 HB2 -0.08 0.00 -0.10 -0.04 3.95 3.73 2dtdA1 SER 85 HB3 -0.10 -0.04 -0.04 -0.04 3.93 3.71 2dtdA1 TYR 86 H 0.04 0.17 0.18 -0.55 8.29 8.13 2dtdA1 TYR 86 HA 0.01 0.25 1.11 -0.75 4.56 5.17 2dtdA1 TYR 86 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 2dtdA1 TYR 86 HB3 0.01 0.07 0.12 -0.04 2.98 3.14 2dtdA1 TYR 86 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.13 2dtdA1 TYR 86 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.63 2dtdA1 GLY 87 H 0.17 0.66 0.29 -0.55 8.43 9.01 2dtdA1 GLY 87 HA2 0.11 0.00 0.40 -0.51 4.01 4.01 2dtdA1 GLY 87 HA3 0.11 0.15 0.66 -0.51 4.01 4.42 2dtdA1 LYS 88 H 0.08 0.18 0.19 -0.55 8.42 8.32 2dtdA1 LYS 88 HA 0.09 0.05 0.57 -0.75 4.32 4.28 2dtdA1 LYS 88 HB2 0.05 0.11 0.20 -0.04 1.87 2.19 2dtdA1 LYS 88 HB3 0.05 -0.09 0.10 -0.04 1.79 1.81 2dtdA1 LYS 88 HG2 0.03 0.10 0.07 -0.04 1.46 1.62 2dtdA1 LYS 88 HG3 0.04 -0.10 0.17 -0.04 1.46 1.53 2dtdA1 LYS 88 HD2 0.04 0.08 0.08 -0.04 1.69 1.85 2dtdA1 LYS 88 HD3 0.06 -0.09 0.12 -0.04 1.68 1.72 2dtdA1 LYS 88 HE2 0.04 -0.02 0.07 -0.04 2.99 3.03 2dtdA1 LYS 88 HE3 0.03 0.07 0.05 -0.04 2.99 3.09 2dtdA1 ILE 89 H 0.07 0.17 0.22 -0.55 8.25 8.16 2dtdA1 ILE 89 HA 0.06 0.08 0.35 -0.75 4.18 3.91 2dtdA1 ILE 89 HB 0.03 -0.03 0.17 -0.04 1.89 2.01 2dtdA1 ILE 89 HG12 -0.19 0.06 -0.03 -0.04 1.49 1.28 2dtdA1 ILE 89 HG13 -0.34 -0.02 0.07 -0.04 1.21 0.88 2dtdA1 ILE 89 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.84 2dtdA1 ILE 89 HD13 -0.18 0.01 0.00 -0.04 0.88 0.68 2dtdA1 GLU 90 H 0.02 -0.06 -0.39 -0.55 8.60 7.62 2dtdA1 GLU 90 HA -0.02 0.18 0.50 -0.75 4.29 4.20 2dtdA1 GLU 90 HB2 0.01 -0.07 0.00 -0.04 2.09 1.99 2dtdA1 GLU 90 HB3 0.00 0.07 0.02 -0.04 1.99 2.03 2dtdA1 GLU 90 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.21 2dtdA1 GLU 90 HG3 -0.01 0.05 0.00 -0.04 2.34 2.35 2dtdA1 SER 91 H 0.04 0.16 -0.20 -0.55 8.46 7.91 2dtdA1 SER 91 HA 0.03 0.24 0.88 -0.75 4.49 4.89 2dtdA1 SER 91 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 2dtdA1 SER 91 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 2dtdA1 MET 92 H 0.09 0.44 -0.03 -0.55 8.47 8.42 2dtdA1 MET 92 HA 0.09 0.02 0.47 -0.75 4.52 4.34 2dtdA1 MET 92 HB2 0.15 -0.03 -0.10 -0.04 2.15 2.14 2dtdA1 MET 92 HB3 0.23 0.03 -0.07 -0.04 2.03 2.18 2dtdA1 MET 92 HG2 0.23 0.18 -0.24 -0.04 2.63 2.76 2dtdA1 MET 92 HG3 0.12 -0.04 -0.06 -0.04 2.56 2.54 2dtdA1 MET 92 HE3 0.02 0.04 -0.33 -0.04 2.10 1.78 2dtdA1 SER 93 H 0.07 0.07 0.18 -0.55 8.46 8.23 2dtdA1 SER 93 HA 0.04 0.20 0.40 -0.75 4.49 4.38 2dtdA1 SER 93 HB2 0.04 -0.02 0.15 -0.04 3.95 4.09 2dtdA1 SER 93 HB3 0.04 0.16 0.16 -0.04 3.93 4.26 2dtdA1 MET 94 H 0.03 0.22 0.18 -0.55 8.47 8.35 2dtdA1 MET 94 HA 0.07 0.13 0.42 -0.75 4.52 4.39 2dtdA1 MET 94 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 2dtdA1 MET 94 HB3 0.01 0.03 0.06 -0.04 2.03 2.09 2dtdA1 MET 94 HG2 -0.08 0.06 0.05 -0.04 2.63 2.62 2dtdA1 MET 94 HG3 -0.02 0.01 0.11 -0.04 2.56 2.62 2dtdA1 MET 94 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 2dtdA1 GLY 95 H 0.06 0.09 -0.16 -0.55 8.43 7.87 2dtdA1 GLY 95 HA2 0.07 0.12 0.35 -0.51 4.01 4.05 2dtdA1 GLY 95 HA3 0.06 0.09 0.25 -0.51 4.01 3.90 2dtdA1 GLU 96 H 0.09 0.11 -0.25 -0.55 8.60 8.00 2dtdA1 GLU 96 HA 0.05 0.08 0.38 -0.75 4.29 4.04 2dtdA1 GLU 96 HB2 0.06 0.00 0.06 -0.04 2.09 2.18 2dtdA1 GLU 96 HB3 0.10 0.07 0.03 -0.04 1.99 2.15 2dtdA1 GLU 96 HG2 0.04 0.04 -0.04 -0.04 2.34 2.34 2dtdA1 GLU 96 HG3 0.03 -0.01 -0.24 -0.04 2.34 2.08 2dtdA1 TRP 97 H 0.28 0.50 -0.28 -0.55 7.97 7.92 2dtdA1 TRP 97 HA 0.01 -0.04 0.34 -0.75 4.62 4.17 2dtdA1 TRP 97 HB2 0.01 0.19 0.02 -0.04 3.23 3.40 2dtdA1 TRP 97 HB3 0.01 0.11 0.08 -0.04 3.23 3.38 2dtdA1 TRP 97 HD1 0.01 0.04 -0.07 -0.04 7.22 7.16 2dtdA1 TRP 97 HE1 0.01 -0.13 -0.08 -0.04 10.20 9.95 2dtdA1 TRP 97 HE3 0.01 0.05 -0.29 -0.04 7.59 7.32 2dtdA1 TRP 97 HZ2 -0.01 0.02 -0.17 -0.04 7.44 7.24 2dtdA1 TRP 97 HZ3 0.01 0.04 -0.05 -0.04 7.13 7.08 2dtdA1 TRP 97 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.14 2dtdA1 ARG 98 H 0.30 0.68 -0.13 -0.55 8.46 8.76 2dtdA1 ARG 98 HA 0.26 0.02 0.42 -0.75 4.34 4.28 2dtdA1 ARG 98 HB2 0.20 0.03 0.11 -0.04 1.90 2.20 2dtdA1 ARG 98 HB3 0.12 0.09 0.14 -0.04 1.80 2.12 2dtdA1 ARG 98 HG2 0.06 -0.04 -0.19 -0.04 1.67 1.47 2dtdA1 ARG 98 HG3 0.13 -0.02 0.05 -0.04 1.67 1.78 2dtdA1 ARG 98 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2dtdA1 ARG 98 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 2dtdA1 ARG 99 H 0.07 0.49 -0.27 -0.55 8.46 8.19 2dtdA1 ARG 99 HA 0.03 0.02 0.41 -0.75 4.34 4.04 2dtdA1 ARG 99 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 2dtdA1 ARG 99 HB3 0.02 0.10 0.11 -0.04 1.80 2.00 2dtdA1 ARG 99 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.47 2dtdA1 ARG 99 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 2dtdA1 ARG 99 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2dtdA1 ARG 99 HD3 0.01 0.01 -0.09 -0.04 3.22 3.12 2dtdA1 ILE 100 H -0.08 0.49 -0.30 -0.55 8.25 7.81 2dtdA1 ILE 100 HA -0.08 -0.01 0.45 -0.75 4.18 3.79 2dtdA1 ILE 100 HB -0.35 0.18 0.13 -0.04 1.89 1.80 2dtdA1 ILE 100 HG12 -0.10 -0.07 -0.09 -0.04 1.49 1.20 2dtdA1 ILE 100 HG13 -0.09 0.21 0.01 -0.04 1.21 1.29 2dtdA1 ILE 100 HG23 -0.19 -0.01 -0.22 -0.04 0.93 0.47 2dtdA1 ILE 100 HD13 -0.17 -0.04 -0.03 -0.04 0.88 0.60 2dtdA1 ILE 101 H -0.16 0.38 -0.15 -0.55 8.25 7.77 2dtdA1 ILE 101 HA -0.18 0.04 0.41 -0.75 4.18 3.70 2dtdA1 ILE 101 HB 0.08 0.15 0.14 -0.04 1.89 2.22 2dtdA1 ILE 101 HG12 -0.43 0.21 0.11 -0.04 1.49 1.33 2dtdA1 ILE 101 HG13 -0.05 -0.01 0.01 -0.04 1.21 1.12 2dtdA1 ILE 101 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2dtdA1 ILE 101 HD13 -0.56 -0.02 -0.01 -0.04 0.88 0.25 2dtdA1 ASP 102 H 0.05 0.51 -0.19 -0.55 8.40 8.22 2dtdA1 ASP 102 HA 0.31 0.00 0.43 -0.75 4.63 4.62 2dtdA1 ASP 102 HB2 0.05 0.10 0.19 -0.04 2.71 3.01 2dtdA1 ASP 102 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 2dtdA1 VAL 103 H 0.02 0.49 -0.13 -0.55 8.24 8.07 2dtdA1 VAL 103 HA 0.08 0.01 0.44 -0.75 4.13 3.91 2dtdA1 VAL 103 HB 0.00 0.04 0.14 -0.04 2.12 2.26 2dtdA1 VAL 103 HG13 0.05 0.01 -0.26 -0.04 0.97 0.72 2dtdA1 VAL 103 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 2dtdA1 ASN 104 H -0.08 0.55 0.05 -0.55 8.53 8.50 2dtdA1 ASN 104 HA -0.24 0.17 0.44 -0.75 4.76 4.39 2dtdA1 ASN 104 HB2 -0.22 0.09 0.15 -0.04 2.88 2.86 2dtdA1 ASN 104 HB3 -0.33 0.01 0.02 -0.04 2.79 2.45 2dtdA1 ASN 104 HD21 0.05 0.26 0.21 -0.04 7.03 7.51 2dtdA1 ASN 104 HD22 -0.30 -0.01 0.08 -0.04 7.74 7.48 2dtdA1 LEU 105 H -0.15 0.45 -0.16 -0.55 8.37 7.95 2dtdA1 LEU 105 HA -0.39 0.24 1.05 -0.75 4.35 4.50 2dtdA1 LEU 105 HB2 -0.29 0.01 0.04 -0.04 1.64 1.36 2dtdA1 LEU 105 HB3 -0.28 0.14 0.20 -0.04 1.64 1.66 2dtdA1 LEU 105 HG -0.66 -0.02 -0.35 -0.04 1.64 0.57 2dtdA1 LEU 105 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 2dtdA1 LEU 105 HD23 -0.41 -0.01 -0.04 -0.04 0.89 0.39 2dtdA1 PHE 106 H 0.01 0.41 0.19 -0.55 8.34 8.40 2dtdA1 PHE 106 HA -0.20 0.01 0.45 -0.75 4.62 4.12 2dtdA1 PHE 106 HB2 -0.10 0.16 0.30 -0.04 3.15 3.47 2dtdA1 PHE 106 HB3 -0.48 -0.01 0.08 -0.04 3.06 2.61 2dtdA1 PHE 106 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 2dtdA1 PHE 106 HE2 -0.12 -0.00 -0.04 -0.04 7.38 7.18 2dtdA1 PHE 106 HZ -0.07 0.01 -0.02 -0.04 7.32 7.19 2dtdA1 GLY 107 H 0.08 0.34 -0.26 -0.55 8.43 8.04 2dtdA1 GLY 107 HA2 0.26 0.25 0.43 -0.51 4.01 4.45 2dtdA1 GLY 107 HA3 0.19 0.10 0.26 -0.51 4.01 4.04 2dtdA1 TYR 108 H 0.21 0.27 -0.44 -0.55 8.29 7.78 2dtdA1 TYR 108 HA -0.01 -0.03 0.44 -0.75 4.56 4.22 2dtdA1 TYR 108 HB2 -0.06 0.20 0.13 -0.04 3.06 3.29 2dtdA1 TYR 108 HB3 -0.04 -0.03 -0.04 -0.04 2.98 2.83 2dtdA1 TYR 108 HD2 -0.03 -0.11 -0.09 -0.04 7.15 6.88 2dtdA1 TYR 108 HE2 -0.04 0.07 -0.16 -0.04 6.85 6.67 2dtdA1 TYR 109 H 0.09 0.45 -0.09 -0.55 8.29 8.19 2dtdA1 TYR 109 HA -0.06 0.05 0.42 -0.75 4.56 4.22 2dtdA1 TYR 109 HB2 -0.21 -0.01 0.06 -0.04 3.06 2.87 2dtdA1 TYR 109 HB3 -0.30 0.03 0.20 -0.04 2.98 2.87 2dtdA1 TYR 109 HD2 -0.22 0.02 0.00 -0.04 7.15 6.91 2dtdA1 TYR 109 HE2 0.14 0.00 -0.04 -0.04 6.85 6.91 2dtdA1 TYR 110 H -0.07 0.73 -0.09 -0.55 8.29 8.31 2dtdA1 TYR 110 HA -0.34 0.02 0.38 -0.75 4.56 3.87 2dtdA1 TYR 110 HB2 0.14 0.13 0.15 -0.04 3.06 3.43 2dtdA1 TYR 110 HB3 0.23 -0.11 -0.04 -0.04 2.98 3.03 2dtdA1 TYR 110 HD2 0.06 0.18 -0.05 -0.04 7.15 7.30 2dtdA1 TYR 110 HE2 0.26 0.01 -0.03 -0.04 6.85 7.04 2dtdA1 ALA 111 H 0.16 0.53 -0.08 -0.55 8.40 8.45 2dtdA1 ALA 111 HA 0.14 -0.01 0.33 -0.75 4.34 4.06 2dtdA1 ALA 111 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 2dtdA1 SER 112 H -0.04 0.53 -0.26 -0.55 8.46 8.15 2dtdA1 SER 112 HA -0.08 0.01 0.39 -0.75 4.49 4.05 2dtdA1 SER 112 HB2 -0.07 0.07 0.12 -0.04 3.95 4.03 2dtdA1 SER 112 HB3 -0.07 -0.02 -0.04 -0.04 3.93 3.76 2dtdA1 LYS 113 H -0.30 0.64 -0.06 -0.55 8.42 8.14 2dtdA1 LYS 113 HA -0.28 0.02 0.37 -0.75 4.32 3.67 2dtdA1 LYS 113 HB2 -0.75 0.07 0.14 -0.04 1.87 1.28 2dtdA1 LYS 113 HB3 -0.96 0.03 0.14 -0.04 1.79 0.96 2dtdA1 LYS 113 HG2 -0.74 0.01 -0.16 -0.04 1.46 0.53 2dtdA1 LYS 113 HG3 -0.35 -0.01 0.03 -0.04 1.46 1.09 2dtdA1 LYS 113 HD2 -0.35 -0.03 -0.03 -0.04 1.69 1.24 2dtdA1 LYS 113 HD3 -0.76 -0.02 -0.04 -0.04 1.68 0.82 2dtdA1 LYS 113 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 2dtdA1 LYS 113 HE3 -0.48 0.01 -0.07 -0.04 2.99 2.41 2dtdA1 PHE 114 H -0.22 0.42 -0.27 -0.55 8.34 7.71 2dtdA1 PHE 114 HA -0.09 0.14 0.71 -0.75 4.62 4.64 2dtdA1 PHE 114 HB2 -0.00 0.06 -0.01 -0.04 3.15 3.16 2dtdA1 PHE 114 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 2dtdA1 PHE 114 HD2 -0.04 0.06 -0.06 -0.04 7.28 7.21 2dtdA1 PHE 114 HE2 -0.08 -0.07 -0.01 -0.04 7.38 7.19 2dtdA1 PHE 114 HZ -0.06 -0.07 -0.05 -0.04 7.32 7.11 2dtdA1 ALA 115 H 0.02 0.41 -0.10 -0.55 8.40 8.18 2dtdA1 ALA 115 HA 0.20 0.06 0.56 -0.75 4.34 4.41 2dtdA1 ALA 115 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2dtdA1 ILE 116 H -0.13 0.55 -0.07 -0.55 8.25 8.05 2dtdA1 ILE 116 HA -0.18 -0.00 0.28 -0.75 4.18 3.53 2dtdA1 ILE 116 HB -0.28 0.10 0.07 -0.04 1.89 1.74 2dtdA1 ILE 116 HG12 -0.33 -0.02 -0.05 -0.04 1.49 1.05 2dtdA1 ILE 116 HG13 -0.20 0.09 0.09 -0.04 1.21 1.15 2dtdA1 ILE 116 HG23 -0.76 -0.01 -0.20 -0.04 0.93 -0.08 2dtdA1 ILE 116 HD13 -0.32 -0.03 -0.13 -0.04 0.88 0.36 2dtdA1 PRO 117 HA -0.17 0.05 0.34 -0.51 4.44 4.15 2dtdA1 PRO 117 HB2 -0.53 0.04 -0.04 -0.04 2.28 1.71 2dtdA1 PRO 117 HB3 -0.26 -0.02 0.03 -0.04 2.02 1.73 2dtdA1 PRO 117 HG2 -0.18 0.03 0.05 -0.04 2.03 1.89 2dtdA1 PRO 117 HG3 -0.15 -0.01 0.03 -0.04 2.03 1.86 2dtdA1 PRO 117 HD2 -0.17 0.16 -0.49 -0.04 3.68 3.14 2dtdA1 PRO 117 HD3 -0.19 0.15 -0.00 -0.04 3.65 3.57 2dtdA1 TYR 118 H -0.18 0.26 -0.43 -0.55 8.29 7.40 2dtdA1 TYR 118 HA -0.33 0.07 0.52 -0.75 4.56 4.07 2dtdA1 TYR 118 HB2 -0.10 0.14 0.11 -0.04 3.06 3.17 2dtdA1 TYR 118 HB3 -0.16 -0.06 -0.05 -0.04 2.98 2.67 2dtdA1 TYR 118 HD2 -0.83 0.05 -0.00 -0.04 7.15 6.33 2dtdA1 TYR 118 HE2 -0.28 -0.04 -0.09 -0.04 6.85 6.39 2dtdA1 MET 119 H 0.02 0.55 0.04 -0.55 8.47 8.54 2dtdA1 MET 119 HA 0.06 0.25 0.51 -0.75 4.52 4.58 2dtdA1 MET 119 HB2 -0.08 -0.00 0.06 -0.04 2.15 2.09 2dtdA1 MET 119 HB3 -0.04 -0.00 -0.07 -0.04 2.03 1.88 2dtdA1 MET 119 HG2 -0.00 0.06 -0.25 -0.04 2.63 2.40 2dtdA1 MET 119 HG3 0.02 0.12 -0.12 -0.04 2.56 2.54 2dtdA1 MET 119 HE3 -0.07 -0.01 -0.34 -0.04 2.10 1.65 2dtdA1 ILE 120 H -0.07 0.55 -0.17 -0.55 8.25 8.02 2dtdA1 ILE 120 HA -0.01 0.13 0.42 -0.75 4.18 3.97 2dtdA1 ILE 120 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 2dtdA1 ILE 120 HG12 -0.08 0.17 0.01 -0.04 1.49 1.54 2dtdA1 ILE 120 HG13 -0.03 0.05 -0.20 -0.04 1.21 0.99 2dtdA1 ILE 120 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.79 2dtdA1 ILE 120 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 2dtdA1 ARG 121 H 0.04 0.43 -0.77 -0.55 8.46 7.61 2dtdA1 ARG 121 HA 0.05 0.06 0.78 -0.75 4.34 4.48 2dtdA1 ARG 121 HB2 0.17 0.25 0.16 -0.04 1.90 2.44 2dtdA1 ARG 121 HB3 0.14 -0.12 0.19 -0.04 1.80 1.97 2dtdA1 ARG 121 HG2 0.03 -0.08 0.03 -0.04 1.67 1.60 2dtdA1 ARG 121 HG3 -0.01 0.19 0.04 -0.04 1.67 1.85 2dtdA1 ARG 121 HD2 0.08 0.01 0.07 -0.04 3.22 3.34 2dtdA1 ARG 121 HD3 0.09 -0.09 0.04 -0.04 3.22 3.22 2dtdA1 SER 122 H 0.05 0.57 -0.10 -0.55 8.46 8.43 2dtdA1 SER 122 HA 0.05 0.10 0.89 -0.75 4.49 4.77 2dtdA1 SER 122 HB2 0.03 0.19 0.07 -0.04 3.95 4.20 2dtdA1 SER 122 HB3 0.03 -0.11 0.10 -0.04 3.93 3.91 2dtdA1 ARG 123 H 0.02 0.07 0.12 -0.55 8.46 8.12 2dtdA1 ARG 123 HA 0.02 0.08 0.63 -0.75 4.34 4.32 2dtdA1 ARG 123 HB2 0.02 -0.01 0.17 -0.04 1.90 2.03 2dtdA1 ARG 123 HB3 0.01 0.00 0.01 -0.04 1.80 1.79 2dtdA1 ARG 123 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 2dtdA1 ARG 123 HG3 0.02 -0.04 0.04 -0.04 1.67 1.64 2dtdA1 ARG 123 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2dtdA1 ARG 123 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2dtdA1 ASP 124 H 0.01 0.11 0.24 -0.55 8.40 8.21 2dtdA1 ASP 124 HA 0.00 0.27 0.52 -0.75 4.63 4.68 2dtdA1 ASP 124 HB2 0.00 -0.02 -0.07 -0.04 2.71 2.58 2dtdA1 ASP 124 HB3 -0.00 0.02 0.15 -0.04 2.70 2.83 2dtdA1 PRO 125 HA -0.02 0.20 0.69 -0.51 4.44 4.80 2dtdA1 PRO 125 HB2 -0.04 -0.13 -0.03 -0.04 2.28 2.04 2dtdA1 PRO 125 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 2dtdA1 PRO 125 HG2 -0.03 -0.13 -0.01 -0.04 2.03 1.81 2dtdA1 PRO 125 HG3 -0.02 0.01 -0.29 -0.04 2.03 1.69 2dtdA1 PRO 125 HD2 0.00 0.35 0.31 -0.04 3.68 4.29 2dtdA1 PRO 125 HD3 0.00 0.22 -0.24 -0.04 3.65 3.59 2dtdA1 SER 126 H -0.04 0.67 0.47 -0.55 8.46 9.01 2dtdA1 SER 126 HA -0.05 0.17 0.91 -0.75 4.49 4.77 2dtdA1 SER 126 HB2 -0.05 0.16 -0.17 -0.04 3.95 3.85 2dtdA1 SER 126 HB3 -0.04 -0.07 0.12 -0.04 3.93 3.89 2dtdA1 ILE 127 H -0.05 0.62 0.34 -0.55 8.25 8.62 2dtdA1 ILE 127 HA -0.08 0.18 1.14 -0.75 4.18 4.67 2dtdA1 ILE 127 HB -0.06 0.01 0.17 -0.04 1.89 1.97 2dtdA1 ILE 127 HG12 -0.09 -0.04 -0.02 -0.04 1.49 1.29 2dtdA1 ILE 127 HG13 -0.08 0.06 -0.30 -0.04 1.21 0.84 2dtdA1 ILE 127 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2dtdA1 ILE 127 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 2dtdA1 VAL 128 H -0.08 0.57 0.37 -0.55 8.24 8.55 2dtdA1 VAL 128 HA -0.04 0.35 1.01 -0.75 4.13 4.70 2dtdA1 VAL 128 HB -0.02 -0.10 0.08 -0.04 2.12 2.04 2dtdA1 VAL 128 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 2dtdA1 VAL 128 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.65 2dtdA1 ASN 129 H -0.04 0.72 0.41 -0.55 8.53 9.08 2dtdA1 ASN 129 HA -0.19 0.14 1.01 -0.75 4.76 4.97 2dtdA1 ASN 129 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 2dtdA1 ASN 129 HB3 0.21 0.03 -0.03 -0.04 2.79 2.96 2dtdA1 ASN 129 HD21 0.01 0.02 -0.14 -0.04 7.03 6.87 2dtdA1 ASN 129 HD22 0.03 0.00 -0.10 -0.04 7.74 7.64 2dtdA1 ILE 130 H -0.02 0.71 0.34 -0.55 8.25 8.72 2dtdA1 ILE 130 HA 0.01 -0.01 0.85 -0.75 4.18 4.28 2dtdA1 ILE 130 HB 0.10 0.03 0.32 -0.04 1.89 2.30 2dtdA1 ILE 130 HG12 -0.03 0.21 0.01 -0.04 1.49 1.64 2dtdA1 ILE 130 HG13 0.02 -0.12 -0.02 -0.04 1.21 1.04 2dtdA1 ILE 130 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2dtdA1 ILE 130 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.60 2dtdA1 SER 131 H -0.04 0.54 0.26 -0.55 8.46 8.68 2dtdA1 SER 131 HA -0.08 0.15 0.77 -0.75 4.49 4.58 2dtdA1 SER 131 HB2 -0.07 0.02 -0.04 -0.04 3.95 3.82 2dtdA1 SER 131 HB3 -0.14 -0.01 0.09 -0.04 3.93 3.84 2dtdA1 SER 132 H -0.16 0.29 0.19 -0.55 8.46 8.24 2dtdA1 SER 132 HA -0.06 0.21 0.54 -0.75 4.49 4.42 2dtdA1 SER 132 HB2 0.00 0.25 -0.02 -0.04 3.95 4.14 2dtdA1 SER 132 HB3 -0.11 -0.02 -0.23 -0.04 3.93 3.53 2dtdA1 VAL 133 H -0.02 0.69 0.06 -0.55 8.24 8.42 2dtdA1 VAL 133 HA -0.01 0.09 0.36 -0.75 4.13 3.82 2dtdA1 VAL 133 HB 0.05 0.01 -0.25 -0.04 2.12 1.88 2dtdA1 VAL 133 HG13 0.03 0.05 -0.05 -0.04 0.97 0.95 2dtdA1 VAL 133 HG23 0.18 -0.02 0.05 -0.04 0.95 1.12 2dtdA1 GLN 134 H 0.02 0.04 -0.42 -0.55 8.47 7.57 2dtdA1 GLN 134 HA 0.06 0.52 0.33 -0.75 4.36 4.52 2dtdA1 GLN 134 HB2 0.11 -0.01 -0.04 -0.04 2.15 2.16 2dtdA1 GLN 134 HB3 0.12 -0.05 0.08 -0.04 2.02 2.13 2dtdA1 GLN 134 HG2 0.06 0.29 0.09 -0.04 2.40 2.79 2dtdA1 GLN 134 HG3 0.09 -0.07 -0.00 -0.04 2.39 2.37 2dtdA1 GLN 134 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 2dtdA1 GLN 134 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 2dtdA1 ALA 135 H -0.07 0.32 -0.94 -0.55 8.40 7.16 2dtdA1 ALA 135 HA -0.66 0.08 0.42 -0.75 4.34 3.42 2dtdA1 ALA 135 HB3 -0.18 -0.01 0.01 -0.04 1.41 1.19 2dtdA1 SER 136 H 0.03 0.32 -0.16 -0.55 8.46 8.10 2dtdA1 SER 136 HA 0.02 0.19 0.85 -0.75 4.49 4.80 2dtdA1 SER 136 HB2 0.10 -0.03 0.20 -0.04 3.95 4.19 2dtdA1 SER 136 HB3 -0.01 0.03 0.00 -0.04 3.93 3.91 2dtdA1 ILE 137 H 0.07 0.31 0.20 -0.55 8.25 8.28 2dtdA1 ILE 137 HA 0.04 0.16 0.85 -0.75 4.18 4.48 2dtdA1 ILE 137 HB 0.01 0.04 -0.04 -0.04 1.89 1.87 2dtdA1 ILE 137 HG12 0.04 -0.03 0.11 -0.04 1.49 1.57 2dtdA1 ILE 137 HG13 0.03 -0.08 0.01 -0.04 1.21 1.13 2dtdA1 ILE 137 HG23 0.00 0.03 -0.03 -0.04 0.93 0.89 2dtdA1 ILE 137 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 2dtdA1 ILE 138 H 0.05 0.18 0.09 -0.55 8.25 8.02 2dtdA1 ILE 138 HA 0.07 0.17 0.98 -0.75 4.18 4.65 2dtdA1 ILE 138 HB 0.10 -0.09 0.07 -0.04 1.89 1.92 2dtdA1 ILE 138 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 2dtdA1 ILE 138 HG13 0.05 -0.02 -0.38 -0.04 1.21 0.82 2dtdA1 ILE 138 HG23 0.15 0.07 -0.27 -0.04 0.93 0.84 2dtdA1 ILE 138 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 2dtdA1 THR 139 H 0.07 0.10 0.13 -0.55 8.28 8.03 2dtdA1 THR 139 HA 0.02 0.24 0.85 -0.75 4.39 4.74 2dtdA1 THR 139 HB -0.01 0.04 0.06 -0.04 4.32 4.37 2dtdA1 THR 139 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.03 2dtdA1 LYS 140 H 0.03 0.17 0.12 -0.55 8.42 8.19 2dtdA1 LYS 140 HA 0.05 0.08 0.55 -0.75 4.32 4.25 2dtdA1 LYS 140 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 2dtdA1 LYS 140 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 2dtdA1 LYS 140 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.41 2dtdA1 LYS 140 HG3 0.04 -0.03 0.10 -0.04 1.46 1.53 2dtdA1 LYS 140 HD2 0.03 0.06 0.02 -0.04 1.69 1.75 2dtdA1 LYS 140 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 2dtdA1 LYS 140 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2dtdA1 LYS 140 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2dtdA1 ASN 141 H 0.07 0.14 0.15 -0.55 8.53 8.35 2dtdA1 ASN 141 HA 0.10 -0.02 0.26 -0.75 4.76 4.35 2dtdA1 ASN 141 HB2 0.10 0.24 -0.00 -0.04 2.88 3.18 2dtdA1 ASN 141 HB3 0.12 -0.19 0.10 -0.04 2.79 2.78 2dtdA1 ASN 141 HD21 0.03 0.06 -0.06 -0.04 7.03 7.02 2dtdA1 ASN 141 HD22 0.03 0.09 -0.14 -0.04 7.74 7.69 2dtdA1 ALA 142 H 0.11 0.18 -0.26 -0.55 8.40 7.89 2dtdA1 ALA 142 HA 0.08 0.22 0.84 -0.75 4.34 4.72 2dtdA1 ALA 142 HB3 0.12 0.06 -0.04 -0.04 1.41 1.51 2dtdA1 SER 143 H 0.15 0.17 -0.06 -0.55 8.46 8.17 2dtdA1 SER 143 HA 0.14 0.11 0.36 -0.75 4.49 4.35 2dtdA1 SER 143 HB2 0.24 -0.04 0.15 -0.04 3.95 4.26 2dtdA1 SER 143 HB3 0.51 0.01 0.11 -0.04 3.93 4.51 2dtdA1 ALA 144 H -0.14 0.14 -0.08 -0.55 8.40 7.77 2dtdA1 ALA 144 HA -1.31 0.10 0.43 -0.75 4.34 2.81 2dtdA1 ALA 144 HB3 -1.17 0.02 0.09 -0.04 1.41 0.30 2dtdA1 TYR 145 H -0.08 0.08 -0.21 -0.55 8.29 7.54 2dtdA1 TYR 145 HA -0.21 0.08 0.42 -0.75 4.56 4.09 2dtdA1 TYR 145 HB2 -0.20 -0.05 0.17 -0.04 3.06 2.94 2dtdA1 TYR 145 HB3 -0.11 0.08 0.17 -0.04 2.98 3.07 2dtdA1 TYR 145 HD2 -0.10 0.07 0.00 -0.04 7.15 7.09 2dtdA1 TYR 145 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.65 2dtdA1 VAL 146 H 0.09 0.69 0.01 -0.55 8.24 8.48 2dtdA1 VAL 146 HA 0.02 0.04 0.34 -0.75 4.13 3.78 2dtdA1 VAL 146 HB 0.05 0.01 0.06 -0.04 2.12 2.21 2dtdA1 VAL 146 HG13 0.07 0.05 -0.14 -0.04 0.97 0.91 2dtdA1 VAL 146 HG23 0.15 0.01 0.03 -0.04 0.95 1.10 2dtdA1 THR 147 H -0.08 0.54 -0.19 -0.55 8.28 8.00 2dtdA1 THR 147 HA -0.07 0.04 0.42 -0.75 4.39 4.02 2dtdA1 THR 147 HB -0.22 0.06 0.18 -0.04 4.32 4.30 2dtdA1 THR 147 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.18 2dtdA1 SER 148 H -0.26 0.60 -0.12 -0.55 8.46 8.13 2dtdA1 SER 148 HA -0.22 -0.03 0.36 -0.75 4.49 3.86 2dtdA1 SER 148 HB2 -0.29 -0.08 -0.04 -0.04 3.95 3.49 2dtdA1 SER 148 HB3 -0.31 -0.02 0.05 -0.04 3.93 3.61 2dtdA1 LYS 149 H -0.30 0.57 -0.16 -0.55 8.42 7.97 2dtdA1 LYS 149 HA -0.27 0.06 0.42 -0.75 4.32 3.78 2dtdA1 LYS 149 HB2 -0.22 0.14 -0.06 -0.04 1.87 1.69 2dtdA1 LYS 149 HB3 -0.23 -0.12 -0.15 -0.04 1.79 1.25 2dtdA1 LYS 149 HG2 -0.94 0.15 -0.03 -0.04 1.46 0.60 2dtdA1 LYS 149 HG3 -0.58 -0.12 -0.18 -0.04 1.46 0.54 2dtdA1 LYS 149 HD2 -0.24 -0.14 -0.19 -0.04 1.69 1.08 2dtdA1 LYS 149 HD3 -0.36 0.02 -0.08 -0.04 1.68 1.21 2dtdA1 LYS 149 HE2 -0.43 -0.07 -0.02 -0.04 2.99 2.42 2dtdA1 LYS 149 HE3 -0.35 -0.09 -0.08 -0.04 2.99 2.42 2dtdA1 HIS 150 H 0.09 0.50 -0.19 -0.55 8.41 8.27 2dtdA1 HIS 150 HA -0.06 0.06 0.56 -0.75 4.63 4.43 2dtdA1 HIS 150 HB2 -0.06 0.10 0.21 -0.04 3.26 3.47 2dtdA1 HIS 150 HB3 -0.04 -0.05 0.01 -0.04 3.20 3.07 2dtdA1 HIS 150 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.90 2dtdA1 HIS 150 HE1 0.00 0.02 -0.16 -0.04 7.75 7.57 2dtdA1 ALA 151 H -0.04 0.56 -0.06 -0.55 8.40 8.32 2dtdA1 ALA 151 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 2dtdA1 ALA 151 HB3 -0.14 0.03 0.12 -0.04 1.41 1.38 2dtdA1 VAL 152 H -0.16 0.52 -0.21 -0.55 8.24 7.84 2dtdA1 VAL 152 HA -0.10 -0.02 0.38 -0.75 4.13 3.64 2dtdA1 VAL 152 HB -0.15 0.11 0.11 -0.04 2.12 2.14 2dtdA1 VAL 152 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 2dtdA1 VAL 152 HG23 -0.46 0.05 0.07 -0.04 0.95 0.58 2dtdA1 ILE 153 H -0.08 0.40 -0.33 -0.55 8.25 7.68 2dtdA1 ILE 153 HA -0.04 0.00 0.42 -0.75 4.18 3.81 2dtdA1 ILE 153 HB -0.05 0.21 0.18 -0.04 1.89 2.19 2dtdA1 ILE 153 HG12 -0.12 0.24 0.18 -0.04 1.49 1.75 2dtdA1 ILE 153 HG13 -0.11 -0.01 0.06 -0.04 1.21 1.12 2dtdA1 ILE 153 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2dtdA1 ILE 153 HD13 -0.07 -0.04 -0.06 -0.04 0.88 0.66 2dtdA1 GLY 154 H -0.04 0.39 -0.15 -0.55 8.43 8.08 2dtdA1 GLY 154 HA2 -0.02 0.03 0.42 -0.51 4.01 3.92 2dtdA1 GLY 154 HA3 -0.03 0.03 0.32 -0.51 4.01 3.82 2dtdA1 LEU 155 H -0.05 0.56 -0.06 -0.55 8.37 8.28 2dtdA1 LEU 155 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 2dtdA1 LEU 155 HB2 -0.06 -0.02 0.06 -0.04 1.64 1.57 2dtdA1 LEU 155 HB3 -0.01 0.11 0.10 -0.04 1.64 1.81 2dtdA1 LEU 155 HG 0.04 0.02 -0.24 -0.04 1.64 1.42 2dtdA1 LEU 155 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2dtdA1 LEU 155 HD23 0.07 0.00 -0.17 -0.04 0.89 0.76 2dtdA1 THR 156 H -0.01 0.53 -0.30 -0.55 8.28 7.96 2dtdA1 THR 156 HA 0.01 -0.01 0.30 -0.75 4.39 3.93 2dtdA1 THR 156 HB -0.01 0.14 0.08 -0.04 4.32 4.50 2dtdA1 THR 156 HG23 -0.01 -0.02 -0.39 -0.04 1.22 0.75 2dtdA1 LYS 157 H -0.01 0.53 -0.10 -0.55 8.42 8.28 2dtdA1 LYS 157 HA -0.01 0.04 0.52 -0.75 4.32 4.11 2dtdA1 LYS 157 HB2 -0.01 0.06 0.18 -0.04 1.87 2.05 2dtdA1 LYS 157 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 2dtdA1 LYS 157 HG2 -0.01 0.16 0.14 -0.04 1.46 1.71 2dtdA1 LYS 157 HG3 -0.01 0.18 0.12 -0.04 1.46 1.70 2dtdA1 LYS 157 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 2dtdA1 LYS 157 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2dtdA1 LYS 157 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 2dtdA1 LYS 157 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2dtdA1 SER 158 H -0.01 0.54 -0.14 -0.55 8.46 8.31 2dtdA1 SER 158 HA -0.02 -0.00 0.38 -0.75 4.49 4.10 2dtdA1 SER 158 HB2 0.00 0.10 0.17 -0.04 3.95 4.19 2dtdA1 SER 158 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 2dtdA1 ILE 159 H 0.03 0.63 -0.06 -0.55 8.25 8.31 2dtdA1 ILE 159 HA 0.18 -0.01 0.38 -0.75 4.18 3.98 2dtdA1 ILE 159 HB 0.04 0.08 0.07 -0.04 1.89 2.04 2dtdA1 ILE 159 HG12 0.11 -0.04 -0.02 -0.04 1.49 1.49 2dtdA1 ILE 159 HG13 0.06 0.14 0.07 -0.04 1.21 1.44 2dtdA1 ILE 159 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.74 2dtdA1 ILE 159 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2dtdA1 ALA 160 H 0.02 0.51 -0.23 -0.55 8.40 8.16 2dtdA1 ALA 160 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2dtdA1 ALA 160 HB3 -0.02 0.04 0.21 -0.04 1.41 1.60 2dtdA1 LEU 161 H -0.01 0.66 -0.02 -0.55 8.37 8.45 2dtdA1 LEU 161 HA -0.04 0.03 0.52 -0.75 4.35 4.12 2dtdA1 LEU 161 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 2dtdA1 LEU 161 HB3 -0.04 0.04 0.14 -0.04 1.64 1.74 2dtdA1 LEU 161 HG -0.05 0.03 -0.17 -0.04 1.64 1.40 2dtdA1 LEU 161 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.91 2dtdA1 LEU 161 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 2dtdA1 ASP 162 H -0.06 0.69 -0.04 -0.55 8.40 8.45 2dtdA1 ASP 162 HA -0.20 -0.01 0.46 -0.75 4.63 4.13 2dtdA1 ASP 162 HB2 -0.20 0.06 0.11 -0.04 2.71 2.64 2dtdA1 ASP 162 HB3 -0.66 -0.07 0.00 -0.04 2.70 1.94 2dtdA1 TYR 163 H 0.03 0.45 -0.20 -0.55 8.29 8.02 2dtdA1 TYR 163 HA -0.02 0.21 1.07 -0.75 4.56 5.07 2dtdA1 TYR 163 HB2 -0.03 0.14 -0.00 -0.04 3.06 3.13 2dtdA1 TYR 163 HB3 -0.02 -0.10 0.12 -0.04 2.98 2.93 2dtdA1 TYR 163 HD2 -0.03 0.10 -0.00 -0.04 7.15 7.17 2dtdA1 TYR 163 HE2 -0.04 -0.06 -0.07 -0.04 6.85 6.65 2dtdA1 ALA 164 H 0.00 0.26 -0.07 -0.55 8.40 8.04 2dtdA1 ALA 164 HA 0.02 0.09 0.47 -0.75 4.34 4.17 2dtdA1 ALA 164 HB3 -0.02 0.02 0.12 -0.04 1.41 1.50 2dtdA1 PRO 165 HA 0.01 0.08 0.34 -0.51 4.44 4.35 2dtdA1 PRO 165 HB2 0.03 0.04 0.09 -0.04 2.28 2.40 2dtdA1 PRO 165 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2dtdA1 PRO 165 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 2dtdA1 PRO 165 HG3 0.02 -0.04 0.06 -0.04 2.03 2.04 2dtdA1 PRO 165 HD2 0.02 0.07 0.28 -0.04 3.68 4.01 2dtdA1 PRO 165 HD3 0.01 0.07 0.21 -0.04 3.65 3.89 2dtdA1 LEU 166 H 0.04 0.24 -0.02 -0.55 8.37 8.08 2dtdA1 LEU 166 HA 0.03 -0.03 0.48 -0.75 4.35 4.07 2dtdA1 LEU 166 HB2 0.08 0.14 0.18 -0.04 1.64 2.00 2dtdA1 LEU 166 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 2dtdA1 LEU 166 HG 0.04 -0.00 0.05 -0.04 1.64 1.68 2dtdA1 LEU 166 HD13 0.06 -0.00 0.05 -0.04 0.93 0.99 2dtdA1 LEU 166 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 2dtdA1 LEU 167 H 0.06 0.46 -0.06 -0.55 8.37 8.28 2dtdA1 LEU 167 HA -0.01 0.37 0.88 -0.75 4.35 4.84 2dtdA1 LEU 167 HB2 -0.04 0.02 -0.20 -0.04 1.64 1.38 2dtdA1 LEU 167 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 2dtdA1 LEU 167 HG -0.05 0.12 -0.26 -0.04 1.64 1.41 2dtdA1 LEU 167 HD13 -0.16 -0.03 -0.19 -0.04 0.93 0.51 2dtdA1 LEU 167 HD23 -0.04 -0.05 -0.47 -0.04 0.89 0.28 2dtdA1 ARG 168 H -0.02 0.52 0.24 -0.55 8.46 8.65 2dtdA1 ARG 168 HA -0.02 0.11 0.85 -0.75 4.34 4.53 2dtdA1 ARG 168 HB2 -0.05 0.05 0.13 -0.04 1.90 1.99 2dtdA1 ARG 168 HB3 -0.05 0.00 0.12 -0.04 1.80 1.83 2dtdA1 ARG 168 HG2 -0.04 -0.07 -0.11 -0.04 1.67 1.41 2dtdA1 ARG 168 HG3 -0.02 0.04 -0.14 -0.04 1.67 1.51 2dtdA1 ARG 168 HD2 -0.06 0.23 -0.03 -0.04 3.22 3.32 2dtdA1 ARG 168 HD3 -0.02 0.08 -0.03 -0.04 3.22 3.21 2dtdA1 CYS 169 H -0.03 0.14 0.23 -0.55 8.50 8.29 2dtdA1 CYS 169 HA -0.04 0.31 0.91 -0.75 4.58 5.01 2dtdA1 CYS 169 HB2 -0.01 0.07 -0.26 -0.04 2.97 2.73 2dtdA1 CYS 169 HB3 0.00 -0.03 0.09 -0.04 2.97 2.99 2dtdA1 ASN 170 H -0.04 0.64 0.38 -0.55 8.53 8.97 2dtdA1 ASN 170 HA -0.02 0.12 0.87 -0.75 4.76 4.98 2dtdA1 ASN 170 HB2 -0.03 0.04 -0.01 -0.04 2.88 2.84 2dtdA1 ASN 170 HB3 -0.01 0.02 0.10 -0.04 2.79 2.86 2dtdA1 ASN 170 HD21 -0.07 0.54 -0.11 -0.04 7.03 7.35 2dtdA1 ASN 170 HD22 -0.06 0.08 -0.14 -0.04 7.74 7.57 2dtdA1 ALA 171 H -0.01 0.70 0.42 -0.55 8.40 8.96 2dtdA1 ALA 171 HA -0.02 0.24 1.10 -0.75 4.34 4.90 2dtdA1 ALA 171 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.32 2dtdA1 VAL 172 H -0.04 0.56 0.38 -0.55 8.24 8.60 2dtdA1 VAL 172 HA -0.06 0.21 0.91 -0.75 4.13 4.44 2dtdA1 VAL 172 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2dtdA1 VAL 172 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 2dtdA1 VAL 172 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 2dtdA1 CYS 173 H -0.23 0.69 -0.01 -0.55 8.50 8.40 2dtdA1 CYS 173 HA -0.24 0.13 0.61 -0.75 4.58 4.33 2dtdA1 CYS 173 HB2 -1.47 -0.02 -0.16 -0.04 2.97 1.28 2dtdA1 CYS 173 HB3 -1.01 -0.00 -0.30 -0.04 2.97 1.62 2dtdA1 PRO 174 HA -0.01 0.23 0.51 -0.51 4.44 4.66 2dtdA1 PRO 174 HB2 0.01 0.08 -0.00 -0.04 2.28 2.33 2dtdA1 PRO 174 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 2dtdA1 PRO 174 HG2 -0.00 0.08 -0.03 -0.04 2.03 2.03 2dtdA1 PRO 174 HG3 -0.02 0.01 -0.12 -0.04 2.03 1.86 2dtdA1 PRO 174 HD2 -0.05 0.15 -0.03 -0.04 3.68 3.70 2dtdA1 PRO 174 HD3 -0.09 0.45 -0.49 -0.04 3.65 3.48 2dtdA1 ALA 175 H 0.06 0.37 0.19 -0.55 8.40 8.48 2dtdA1 ALA 175 HA 0.05 0.07 0.71 -0.75 4.34 4.41 2dtdA1 ALA 175 HB3 0.16 0.01 0.23 -0.04 1.41 1.77 2dtdA1 THR 176 H 0.44 0.19 0.12 -0.55 8.28 8.48 2dtdA1 THR 176 HA -0.01 0.07 0.50 -0.75 4.39 4.19 2dtdA1 THR 176 HB -0.01 0.03 0.10 -0.04 4.32 4.40 2dtdA1 THR 176 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 2dtdA1 ILE 177 H 0.01 0.18 0.21 -0.55 8.25 8.10 2dtdA1 ILE 177 HA 0.00 0.22 0.78 -0.75 4.18 4.43 2dtdA1 ILE 177 HB 0.02 -0.07 -0.07 -0.04 1.89 1.73 2dtdA1 ILE 177 HG12 0.02 0.26 -0.31 -0.04 1.49 1.42 2dtdA1 ILE 177 HG13 0.02 -0.01 -0.15 -0.04 1.21 1.03 2dtdA1 ILE 177 HG23 0.02 -0.01 -0.49 -0.04 0.93 0.41 2dtdA1 ILE 177 HD13 0.01 0.03 -0.29 -0.04 0.88 0.60 2dtdA1 ASP 178 H 0.01 0.73 0.18 -0.55 8.40 8.78 2dtdA1 ASP 178 HA 0.05 0.04 0.52 -0.75 4.63 4.49 2dtdA1 ASP 178 HB2 0.01 0.13 0.11 -0.04 2.71 2.93 2dtdA1 ASP 178 HB3 0.02 -0.07 0.28 -0.04 2.70 2.88 2dtdA1 THR 179 H 0.05 0.27 0.34 -0.55 8.28 8.40 2dtdA1 THR 179 HA 0.03 0.26 0.86 -0.75 4.39 4.79 2dtdA1 THR 179 HB 0.04 -0.06 0.21 -0.04 4.32 4.47 2dtdA1 THR 179 HG23 0.03 0.04 -0.31 -0.04 1.22 0.95 2dtdA1 PRO 180 HA 0.03 0.15 0.52 -0.51 4.44 4.63 2dtdA1 PRO 180 HB2 0.03 0.00 0.10 -0.04 2.28 2.36 2dtdA1 PRO 180 HB3 0.02 0.12 0.09 -0.04 2.02 2.22 2dtdA1 PRO 180 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2dtdA1 PRO 180 HG3 0.02 0.14 0.08 -0.04 2.03 2.24 2dtdA1 PRO 180 HD2 0.03 0.02 0.28 -0.04 3.68 3.98 2dtdA1 PRO 180 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 2dtdA1 LEU 181 H 0.04 0.11 -0.08 -0.55 8.37 7.90 2dtdA1 LEU 181 HA 0.04 0.13 0.40 -0.75 4.35 4.16 2dtdA1 LEU 181 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 2dtdA1 LEU 181 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 2dtdA1 LEU 181 HG 0.01 0.02 0.03 -0.04 1.64 1.66 2dtdA1 LEU 181 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2dtdA1 LEU 181 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.61 2dtdA1 VAL 182 H 0.05 0.04 -0.24 -0.55 8.24 7.54 2dtdA1 VAL 182 HA 0.07 0.09 0.45 -0.75 4.13 3.99 2dtdA1 VAL 182 HB 0.08 -0.09 0.25 -0.04 2.12 2.32 2dtdA1 VAL 182 HG13 0.23 0.02 -0.15 -0.04 0.97 1.03 2dtdA1 VAL 182 HG23 -0.01 0.01 0.10 -0.04 0.95 1.00 2dtdA1 ARG 183 H 0.09 0.51 -0.05 -0.55 8.46 8.45 2dtdA1 ARG 183 HA 0.11 0.05 0.42 -0.75 4.34 4.16 2dtdA1 ARG 183 HB2 0.05 0.06 0.18 -0.04 1.90 2.15 2dtdA1 ARG 183 HB3 0.04 -0.00 0.01 -0.04 1.80 1.81 2dtdA1 ARG 183 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 2dtdA1 ARG 183 HG3 0.04 -0.03 -0.07 -0.04 1.67 1.56 2dtdA1 ARG 183 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2dtdA1 ARG 183 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2dtdA1 LYS 184 H 0.07 0.59 -0.21 -0.55 8.42 8.32 2dtdA1 LYS 184 HA 0.06 0.01 0.41 -0.75 4.32 4.04 2dtdA1 LYS 184 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 2dtdA1 LYS 184 HB3 0.07 0.12 0.13 -0.04 1.79 2.08 2dtdA1 LYS 184 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 2dtdA1 LYS 184 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2dtdA1 LYS 184 HD2 0.09 0.03 -0.14 -0.04 1.69 1.63 2dtdA1 LYS 184 HD3 0.07 -0.07 -0.06 -0.04 1.68 1.58 2dtdA1 LYS 184 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2dtdA1 LYS 184 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 2dtdA1 ALA 185 H 0.14 0.42 -0.16 -0.55 8.40 8.25 2dtdA1 ALA 185 HA 0.15 0.01 0.39 -0.75 4.34 4.14 2dtdA1 ALA 185 HB3 0.14 0.03 0.09 -0.04 1.41 1.62 2dtdA1 ALA 186 H 0.28 0.46 -0.26 -0.55 8.40 8.33 2dtdA1 ALA 186 HA 0.11 0.05 0.44 -0.75 4.34 4.19 2dtdA1 ALA 186 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2dtdA1 GLU 187 H 0.06 0.62 -0.02 -0.55 8.60 8.71 2dtdA1 GLU 187 HA -0.01 0.14 0.41 -0.75 4.29 4.08 2dtdA1 GLU 187 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 2dtdA1 GLU 187 HB3 0.04 0.09 0.15 -0.04 1.99 2.23 2dtdA1 GLU 187 HG2 0.02 0.02 -0.24 -0.04 2.34 2.09 2dtdA1 GLU 187 HG3 0.01 -0.14 -0.22 -0.04 2.34 1.94 2dtdA1 LEU 188 H 0.06 0.54 -0.32 -0.55 8.37 8.10 2dtdA1 LEU 188 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 2dtdA1 LEU 188 HB2 0.04 0.23 0.10 -0.04 1.64 1.96 2dtdA1 LEU 188 HB3 0.02 -0.06 0.07 -0.04 1.64 1.62 2dtdA1 LEU 188 HG 0.08 0.11 0.04 -0.04 1.64 1.83 2dtdA1 LEU 188 HD13 0.18 -0.04 -0.00 -0.04 0.93 1.03 2dtdA1 LEU 188 HD23 0.06 -0.02 0.04 -0.04 0.89 0.92 2dtdA1 GLU 189 H 0.01 0.43 -0.65 -0.55 8.60 7.85 2dtdA1 GLU 189 HA -0.01 0.14 0.96 -0.75 4.29 4.63 2dtdA1 GLU 189 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 2dtdA1 GLU 189 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 2dtdA1 GLU 189 HG2 0.00 -0.02 0.05 -0.04 2.34 2.34 2dtdA1 GLU 189 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 2dtdA1 VAL 190 H -0.03 0.43 0.21 -0.55 8.24 8.29 2dtdA1 VAL 190 HA -0.03 0.26 1.12 -0.75 4.13 4.71 2dtdA1 VAL 190 HB -0.07 -0.09 0.06 -0.04 2.12 1.98 2dtdA1 VAL 190 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 2dtdA1 VAL 190 HG23 -0.09 0.08 -0.30 -0.04 0.95 0.60 2dtdA1 GLY 191 H -0.01 0.61 0.19 -0.55 8.43 8.68 2dtdA1 GLY 191 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2dtdA1 GLY 191 HA3 -0.01 0.10 0.74 -0.51 4.01 4.33 2dtdA1 SER 192 H -0.01 0.15 0.14 -0.55 8.46 8.20 2dtdA1 SER 192 HA -0.01 0.17 0.53 -0.75 4.49 4.44 2dtdA1 SER 192 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2dtdA1 SER 192 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2dtdA1 ASP 193 H -0.02 0.16 -0.29 -0.55 8.40 7.71 2dtdA1 ASP 193 HA -0.01 0.17 0.49 -0.75 4.63 4.52 2dtdA1 ASP 193 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 2dtdA1 ASP 193 HB3 -0.03 -0.05 0.19 -0.04 2.70 2.77 2dtdA1 PRO 194 HA -0.02 0.06 0.36 -0.51 4.44 4.33 2dtdA1 PRO 194 HB2 -0.01 0.04 0.05 -0.04 2.28 2.31 2dtdA1 PRO 194 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 2dtdA1 PRO 194 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 2dtdA1 PRO 194 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2dtdA1 PRO 194 HD2 -0.01 0.01 0.30 -0.04 3.68 3.94 2dtdA1 PRO 194 HD3 -0.01 0.33 0.34 -0.04 3.65 4.27 2dtdA1 MET 195 H -0.02 0.03 -0.57 -0.55 8.47 7.36 2dtdA1 MET 195 HA -0.03 0.16 0.60 -0.75 4.52 4.51 2dtdA1 MET 195 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2dtdA1 MET 195 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 2dtdA1 MET 195 HG2 -0.03 0.01 -0.24 -0.04 2.63 2.34 2dtdA1 MET 195 HG3 -0.02 0.03 0.00 -0.04 2.56 2.53 2dtdA1 MET 195 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 2dtdA1 ARG 196 H -0.04 0.09 -0.03 -0.55 8.46 7.93 2dtdA1 ARG 196 HA -0.06 0.10 0.49 -0.75 4.34 4.12 2dtdA1 ARG 196 HB2 -0.04 0.06 0.08 -0.04 1.90 1.95 2dtdA1 ARG 196 HB3 -0.06 0.07 0.07 -0.04 1.80 1.84 2dtdA1 ARG 196 HG2 -0.03 0.03 0.03 -0.04 1.67 1.65 2dtdA1 ARG 196 HG3 -0.03 -0.12 0.06 -0.04 1.67 1.54 2dtdA1 ARG 196 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2dtdA1 ARG 196 HD3 -0.03 -0.03 0.08 -0.04 3.22 3.21 2dtdA1 ILE 197 H -0.05 0.59 -0.21 -0.55 8.25 8.03 2dtdA1 ILE 197 HA -0.12 0.09 0.43 -0.75 4.18 3.81 2dtdA1 ILE 197 HB -0.04 0.01 -0.03 -0.04 1.89 1.78 2dtdA1 ILE 197 HG12 -0.05 -0.06 -0.14 -0.04 1.49 1.20 2dtdA1 ILE 197 HG13 -0.04 0.07 -0.23 -0.04 1.21 0.97 2dtdA1 ILE 197 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 2dtdA1 ILE 197 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2dtdA1 GLU 198 H -0.06 0.35 -0.32 -0.55 8.60 8.03 2dtdA1 GLU 198 HA -0.07 -0.01 0.36 -0.75 4.29 3.82 2dtdA1 GLU 198 HB2 -0.04 0.27 0.23 -0.04 2.09 2.51 2dtdA1 GLU 198 HB3 -0.04 0.09 0.08 -0.04 1.99 2.08 2dtdA1 GLU 198 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.27 2dtdA1 GLU 198 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2dtdA1 LYS 199 H -0.09 0.24 -0.63 -0.55 8.42 7.39 2dtdA1 LYS 199 HA -0.07 0.06 0.42 -0.75 4.32 3.97 2dtdA1 LYS 199 HB2 -0.06 0.07 0.10 -0.04 1.87 1.94 2dtdA1 LYS 199 HB3 -0.09 0.16 0.13 -0.04 1.79 1.94 2dtdA1 LYS 199 HG2 -0.09 0.00 -0.21 -0.04 1.46 1.12 2dtdA1 LYS 199 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 2dtdA1 LYS 199 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2dtdA1 LYS 199 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 2dtdA1 LYS 199 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2dtdA1 LYS 199 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.90 2dtdA1 LYS 200 H -0.22 0.42 -0.16 -0.55 8.42 7.91 2dtdA1 LYS 200 HA -0.41 0.06 0.44 -0.75 4.32 3.65 2dtdA1 LYS 200 HB2 -0.32 0.11 0.16 -0.04 1.87 1.79 2dtdA1 LYS 200 HB3 -0.52 0.04 0.14 -0.04 1.79 1.40 2dtdA1 LYS 200 HG2 -0.52 0.01 0.04 -0.04 1.46 0.94 2dtdA1 LYS 200 HG3 -1.61 -0.06 -0.08 -0.04 1.46 -0.33 2dtdA1 LYS 200 HD2 -0.42 -0.02 0.08 -0.04 1.69 1.30 2dtdA1 LYS 200 HD3 -0.24 0.04 0.00 -0.04 1.68 1.44 2dtdA1 LYS 200 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 2dtdA1 LYS 200 HE3 -0.30 -0.05 -0.01 -0.04 2.99 2.59 2dtdA1 ILE 201 H -0.31 0.62 -0.16 -0.55 8.25 7.84 2dtdA1 ILE 201 HA -0.23 -0.01 0.39 -0.75 4.18 3.58 2dtdA1 ILE 201 HB -0.10 0.12 0.08 -0.04 1.89 1.95 2dtdA1 ILE 201 HG12 0.14 -0.06 -0.06 -0.04 1.49 1.48 2dtdA1 ILE 201 HG13 -0.17 0.10 0.00 -0.04 1.21 1.10 2dtdA1 ILE 201 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 2dtdA1 ILE 201 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2dtdA1 SER 202 H -0.16 0.47 -0.32 -0.55 8.46 7.91 2dtdA1 SER 202 HA -0.21 0.01 0.47 -0.75 4.49 4.00 2dtdA1 SER 202 HB2 -0.08 0.05 0.13 -0.04 3.95 4.01 2dtdA1 SER 202 HB3 -0.06 0.10 0.14 -0.04 3.93 4.06 2dtdA1 GLU 203 H -0.19 0.40 -0.34 -0.55 8.60 7.93 2dtdA1 GLU 203 HA 0.08 0.05 0.38 -0.75 4.29 4.04 2dtdA1 GLU 203 HB2 -0.10 0.03 0.12 -0.04 2.09 2.09 2dtdA1 GLU 203 HB3 -0.32 0.21 0.21 -0.04 1.99 2.05 2dtdA1 GLU 203 HG2 0.08 -0.01 -0.30 -0.04 2.34 2.07 2dtdA1 GLU 203 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.31 2dtdA1 TRP 204 H -0.11 0.44 -0.12 -0.55 7.97 7.63 2dtdA1 TRP 204 HA 0.07 0.04 0.36 -0.75 4.62 4.34 2dtdA1 TRP 204 HB2 0.00 0.08 0.09 -0.04 3.23 3.36 2dtdA1 TRP 204 HB3 0.11 -0.09 -0.03 -0.04 3.23 3.18 2dtdA1 TRP 204 HD1 0.03 0.02 -0.07 -0.04 7.22 7.16 2dtdA1 TRP 204 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 2dtdA1 TRP 204 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.47 2dtdA1 TRP 204 HZ2 -0.05 0.03 -0.10 -0.04 7.44 7.28 2dtdA1 TRP 204 HZ3 -0.01 0.02 -0.07 -0.04 7.13 7.04 2dtdA1 TRP 204 HH2 -0.03 -0.04 -0.32 -0.04 7.19 6.77 2dtdA1 GLY 205 H 0.05 0.50 -0.36 -0.55 8.43 8.07 2dtdA1 GLY 205 HA2 -0.12 -0.04 -0.02 -0.51 4.01 3.32 2dtdA1 GLY 205 HA3 -0.14 0.04 0.09 -0.51 4.01 3.49 2dtdA1 HIS 206 H -0.14 0.51 -0.30 -0.55 8.41 7.94 2dtdA1 HIS 206 HA 0.08 0.06 0.40 -0.75 4.63 4.41 2dtdA1 HIS 206 HB2 0.06 0.07 0.06 -0.04 3.26 3.42 2dtdA1 HIS 206 HB3 0.05 -0.06 0.09 -0.04 3.20 3.24 2dtdA1 HIS 206 HD2 0.01 -0.09 -0.12 -0.04 6.97 6.72 2dtdA1 HIS 206 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73 2dtdA1 GLU 207 H 0.26 0.33 -0.65 -0.55 8.60 7.99 2dtdA1 GLU 207 HA 0.12 0.07 0.55 -0.75 4.29 4.28 2dtdA1 GLU 207 HB2 0.20 0.14 0.09 -0.04 2.09 2.49 2dtdA1 GLU 207 HB3 0.06 -0.09 0.04 -0.04 1.99 1.95 2dtdA1 GLU 207 HG2 0.21 0.28 -0.01 -0.04 2.34 2.78 2dtdA1 GLU 207 HG3 0.21 -0.14 -0.02 -0.04 2.34 2.35 2dtdA1 HIS 208 H 0.40 0.37 -0.21 -0.55 8.41 8.42 2dtdA1 HIS 208 HA 0.05 0.08 0.64 -0.75 4.63 4.64 2dtdA1 HIS 208 HB2 0.05 0.14 0.17 -0.04 3.26 3.58 2dtdA1 HIS 208 HB3 0.04 -0.08 0.10 -0.04 3.20 3.21 2dtdA1 HIS 208 HD2 0.03 0.03 0.00 -0.04 6.97 6.99 2dtdA1 HIS 208 HE1 0.03 -0.06 -0.07 -0.04 7.75 7.61 2dtdA1 PRO 209 HA 0.07 0.10 0.39 -0.51 4.44 4.49 2dtdA1 PRO 209 HB2 0.05 0.04 0.15 -0.04 2.28 2.48 2dtdA1 PRO 209 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 2dtdA1 PRO 209 HG2 0.03 0.03 0.03 -0.04 2.03 2.07 2dtdA1 PRO 209 HG3 0.03 0.07 0.02 -0.04 2.03 2.12 2dtdA1 PRO 209 HD2 0.07 -0.04 -0.10 -0.04 3.68 3.57 2dtdA1 PRO 209 HD3 0.02 0.24 0.08 -0.04 3.65 3.95 2dtdA1 MET 210 H 0.11 0.31 -0.12 -0.55 8.47 8.22 2dtdA1 MET 210 HA 0.05 0.06 0.40 -0.75 4.52 4.28 2dtdA1 MET 210 HB2 0.06 -0.01 0.08 -0.04 2.15 2.25 2dtdA1 MET 210 HB3 0.03 -0.02 0.07 -0.04 2.03 2.08 2dtdA1 MET 210 HG2 0.06 0.10 0.06 -0.04 2.63 2.80 2dtdA1 MET 210 HG3 0.04 -0.13 0.04 -0.04 2.56 2.47 2dtdA1 MET 210 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08 2dtdA1 GLN 211 H 0.12 0.64 -0.61 -0.55 8.47 8.07 2dtdA1 GLN 211 HA 0.15 0.20 0.24 -0.75 4.36 4.20 2dtdA1 GLN 211 HB2 0.08 0.11 -0.12 -0.04 2.15 2.18 2dtdA1 GLN 211 HB3 0.19 -0.12 0.16 -0.04 2.02 2.21 2dtdA1 GLN 211 HG2 0.08 0.23 -0.14 -0.04 2.40 2.53 2dtdA1 GLN 211 HG3 0.08 -0.12 -0.03 -0.04 2.39 2.28 2dtdA1 GLN 211 HE21 0.11 0.11 -0.02 -0.04 6.97 7.12 2dtdA1 GLN 211 HE22 0.09 0.08 0.04 -0.04 7.69 7.86 2dtdA1 ARG 212 H -0.01 0.23 -0.24 -0.55 8.46 7.89 2dtdA1 ARG 212 HA -0.10 0.03 0.49 -0.75 4.34 4.00 2dtdA1 ARG 212 HB2 -0.04 -0.09 0.12 -0.04 1.90 1.84 2dtdA1 ARG 212 HB3 -0.01 0.13 -0.16 -0.04 1.80 1.71 2dtdA1 ARG 212 HG2 -0.01 0.08 -0.22 -0.04 1.67 1.48 2dtdA1 ARG 212 HG3 -0.04 0.07 -0.38 -0.04 1.67 1.28 2dtdA1 ARG 212 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2dtdA1 ARG 212 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 2dtdA1 ILE 213 H -0.09 0.09 0.12 -0.55 8.25 7.82 2dtdA1 ILE 213 HA -0.41 0.14 0.72 -0.75 4.18 3.87 2dtdA1 ILE 213 HB -0.06 0.04 -0.18 -0.04 1.89 1.66 2dtdA1 ILE 213 HG12 -0.03 -0.00 0.01 -0.04 1.49 1.43 2dtdA1 ILE 213 HG13 -0.02 0.08 -0.24 -0.04 1.21 0.99 2dtdA1 ILE 213 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.77 2dtdA1 ILE 213 HD13 0.06 -0.03 -0.21 -0.04 0.88 0.66 2dtdA1 GLY 214 H -0.08 0.67 0.31 -0.55 8.43 8.79 2dtdA1 GLY 214 HA2 -0.02 0.14 0.51 -0.51 4.01 4.12 2dtdA1 GLY 214 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.78 2dtdA1 LYS 215 H 0.00 0.17 0.19 -0.55 8.42 8.23 2dtdA1 LYS 215 HA 0.01 0.22 0.87 -0.75 4.32 4.66 2dtdA1 LYS 215 HB2 0.00 -0.08 0.10 -0.04 1.87 1.86 2dtdA1 LYS 215 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 2dtdA1 LYS 215 HG2 0.00 0.08 -0.07 -0.04 1.46 1.43 2dtdA1 LYS 215 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.37 2dtdA1 LYS 215 HD2 -0.00 0.08 -0.02 -0.04 1.69 1.71 2dtdA1 LYS 215 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2dtdA1 LYS 215 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 2dtdA1 LYS 215 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2dtdA1 PRO 216 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2dtdA1 PRO 216 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2dtdA1 PRO 216 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 2dtdA1 PRO 216 HG2 0.02 0.10 0.07 -0.04 2.03 2.19 2dtdA1 PRO 216 HG3 0.02 -0.03 -0.09 -0.04 2.03 1.89 2dtdA1 PRO 216 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 2dtdA1 PRO 216 HD3 0.02 0.21 0.30 -0.04 3.65 4.13 2dtdA1 GLN 217 H 0.01 0.17 -0.22 -0.55 8.47 7.89 2dtdA1 GLN 217 HA 0.01 0.12 0.37 -0.75 4.36 4.11 2dtdA1 GLN 217 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 2dtdA1 GLN 217 HB3 0.01 0.10 0.04 -0.04 2.02 2.13 2dtdA1 GLN 217 HG2 0.01 0.11 0.00 -0.04 2.40 2.48 2dtdA1 GLN 217 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2dtdA1 GLN 217 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2dtdA1 GLN 217 HE22 0.01 0.09 -0.02 -0.04 7.69 7.73 2dtdA1 GLU 218 H 0.01 0.32 -0.40 -0.55 8.60 7.98 2dtdA1 GLU 218 HA 0.01 0.14 0.48 -0.75 4.29 4.17 2dtdA1 GLU 218 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 2dtdA1 GLU 218 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 2dtdA1 GLU 218 HG2 0.00 0.09 -0.02 -0.04 2.34 2.38 2dtdA1 GLU 218 HG3 0.01 -0.10 0.03 -0.04 2.34 2.23 2dtdA1 VAL 219 H 0.01 0.25 -0.17 -0.55 8.24 7.78 2dtdA1 VAL 219 HA 0.01 0.08 0.48 -0.75 4.13 3.94 2dtdA1 VAL 219 HB 0.02 0.11 0.14 -0.04 2.12 2.34 2dtdA1 VAL 219 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2dtdA1 VAL 219 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.88 2dtdA1 ALA 220 H 0.01 0.43 -0.15 -0.55 8.40 8.14 2dtdA1 ALA 220 HA 0.01 0.02 0.30 -0.75 4.34 3.91 2dtdA1 ALA 220 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 2dtdA1 SER 221 H 0.02 0.34 -0.42 -0.55 8.46 7.85 2dtdA1 SER 221 HA 0.07 0.06 0.39 -0.75 4.49 4.26 2dtdA1 SER 221 HB2 0.03 0.10 0.08 -0.04 3.95 4.12 2dtdA1 SER 221 HB3 0.06 -0.00 -0.03 -0.04 3.93 3.92 2dtdA1 ALA 222 H 0.03 0.30 -0.32 -0.55 8.40 7.87 2dtdA1 ALA 222 HA 0.09 0.06 0.39 -0.75 4.34 4.12 2dtdA1 ALA 222 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2dtdA1 VAL 223 H 0.02 0.38 -0.21 -0.55 8.24 7.89 2dtdA1 VAL 223 HA 0.03 0.04 0.30 -0.75 4.13 3.74 2dtdA1 VAL 223 HB 0.04 0.08 0.07 -0.04 2.12 2.26 2dtdA1 VAL 223 HG13 0.20 -0.00 -0.20 -0.04 0.97 0.93 2dtdA1 VAL 223 HG23 0.03 0.04 -0.11 -0.04 0.95 0.88 2dtdA1 ALA 224 H -0.10 0.56 -0.16 -0.55 8.40 8.16 2dtdA1 ALA 224 HA -0.37 0.04 0.30 -0.75 4.34 3.56 2dtdA1 ALA 224 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 2dtdA1 PHE 225 H -0.06 0.45 -0.30 -0.55 8.34 7.89 2dtdA1 PHE 225 HA -1.29 -0.04 0.34 -0.75 4.62 2.87 2dtdA1 PHE 225 HB2 -0.07 -0.01 0.06 -0.04 3.15 3.09 2dtdA1 PHE 225 HB3 -0.12 0.08 0.13 -0.04 3.06 3.11 2dtdA1 PHE 225 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 2dtdA1 PHE 225 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 2dtdA1 PHE 225 HZ 0.02 0.01 -0.08 -0.04 7.32 7.24 2dtdA1 LEU 226 H -0.04 0.50 -0.17 -0.55 8.37 8.12 2dtdA1 LEU 226 HA -0.43 0.03 0.31 -0.75 4.35 3.50 2dtdA1 LEU 226 HB2 -0.04 0.04 0.01 -0.04 1.64 1.61 2dtdA1 LEU 226 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.44 2dtdA1 LEU 226 HG 0.17 0.07 0.01 -0.04 1.64 1.85 2dtdA1 LEU 226 HD13 0.03 -0.06 -0.17 -0.04 0.93 0.69 2dtdA1 LEU 226 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2dtdA1 ALA 227 H -0.14 0.36 -0.40 -0.55 8.40 7.67 2dtdA1 ALA 227 HA -0.06 0.07 0.43 -0.75 4.34 4.03 2dtdA1 ALA 227 HB3 0.12 -0.04 -0.04 -0.04 1.41 1.42 2dtdA1 SER 228 H -0.34 0.31 -0.34 -0.55 8.46 7.54 2dtdA1 SER 228 HA -0.08 0.15 0.48 -0.75 4.49 4.29 2dtdA1 SER 228 HB2 -0.05 -0.22 0.13 -0.04 3.95 3.77 2dtdA1 SER 228 HB3 -0.41 0.15 0.09 -0.04 3.93 3.72 2dtdA1 ARG 229 H -0.02 0.09 0.12 -0.55 8.46 8.09 2dtdA1 ARG 229 HA -0.05 0.24 0.45 -0.75 4.34 4.22 2dtdA1 ARG 229 HB2 0.02 -0.09 0.09 -0.04 1.90 1.88 2dtdA1 ARG 229 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 2dtdA1 ARG 229 HG2 -0.01 0.13 0.03 -0.04 1.67 1.79 2dtdA1 ARG 229 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 2dtdA1 ARG 229 HD2 0.01 0.11 0.02 -0.04 3.22 3.32 2dtdA1 ARG 229 HD3 0.02 -0.08 0.04 -0.04 3.22 3.15 2dtdA1 GLU 230 H -0.09 0.07 -0.37 -0.55 8.60 7.67 2dtdA1 GLU 230 HA 0.05 0.05 0.44 -0.75 4.29 4.09 2dtdA1 GLU 230 HB2 -0.12 0.12 -0.03 -0.04 2.09 2.02 2dtdA1 GLU 230 HB3 0.29 -0.01 0.06 -0.04 1.99 2.29 2dtdA1 GLU 230 HG2 0.29 -0.10 0.03 -0.04 2.34 2.52 2dtdA1 GLU 230 HG3 0.64 0.03 0.00 -0.04 2.34 2.97 2dtdA1 ALA 231 H -0.26 0.40 -0.68 -0.55 8.40 7.32 2dtdA1 ALA 231 HA -0.21 0.07 0.77 -0.75 4.34 4.21 2dtdA1 ALA 231 HB3 -0.64 0.07 -0.01 -0.04 1.41 0.78 2dtdA1 SER 232 H -0.04 0.38 -0.26 -0.55 8.46 7.99 2dtdA1 SER 232 HA -0.02 0.17 0.31 -0.75 4.49 4.20 2dtdA1 SER 232 HB2 0.05 -0.01 0.07 -0.04 3.95 4.02 2dtdA1 SER 232 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 2dtdA1 PHE 233 H 0.13 0.04 -0.46 -0.55 8.34 7.49 2dtdA1 PHE 233 HA -0.01 0.26 0.87 -0.75 4.62 4.98 2dtdA1 PHE 233 HB2 -0.00 -0.03 -0.06 -0.04 3.15 3.02 2dtdA1 PHE 233 HB3 0.01 -0.03 -0.00 -0.04 3.06 2.99 2dtdA1 PHE 233 HD2 0.01 0.03 0.03 -0.04 7.28 7.31 2dtdA1 PHE 233 HE2 0.00 -0.02 0.02 -0.04 7.38 7.35 2dtdA1 PHE 233 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 2dtdA1 ILE 234 H -0.03 0.72 -0.19 -0.55 8.25 8.19 2dtdA1 ILE 234 HA -0.09 0.09 0.89 -0.75 4.18 4.32 2dtdA1 ILE 234 HB -0.09 0.19 0.18 -0.04 1.89 2.13 2dtdA1 ILE 234 HG12 0.07 0.01 -0.11 -0.04 1.49 1.41 2dtdA1 ILE 234 HG13 0.04 -0.13 -0.19 -0.04 1.21 0.89 2dtdA1 ILE 234 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.71 2dtdA1 ILE 234 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.91 2dtdA1 THR 235 H -0.12 0.28 0.16 -0.55 8.28 8.05 2dtdA1 THR 235 HA -0.06 0.09 0.52 -0.75 4.39 4.18 2dtdA1 THR 235 HB -0.09 0.17 -0.27 -0.04 4.32 4.09 2dtdA1 THR 235 HG23 -0.12 0.01 -0.13 -0.04 1.22 0.93 2dtdA1 GLY 236 H -0.03 0.77 0.36 -0.55 8.43 8.97 2dtdA1 GLY 236 HA2 -0.02 0.09 0.37 -0.51 4.01 3.94 2dtdA1 GLY 236 HA3 -0.03 0.07 0.54 -0.51 4.01 4.08 2dtdA1 THR 237 H -0.02 0.05 -0.24 -0.55 8.28 7.52 2dtdA1 THR 237 HA 0.01 0.24 0.88 -0.75 4.39 4.76 2dtdA1 THR 237 HB 0.00 0.08 -0.08 -0.04 4.32 4.28 2dtdA1 THR 237 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 2dtdA1 CYS 238 H 0.07 0.23 0.13 -0.55 8.50 8.38 2dtdA1 CYS 238 HA -0.01 0.27 0.94 -0.75 4.58 5.02 2dtdA1 CYS 238 HB2 0.00 0.05 -0.06 -0.04 2.97 2.92 2dtdA1 CYS 238 HB3 0.11 -0.04 -0.05 -0.04 2.97 2.95 2dtdA1 LEU 239 H 0.00 0.72 0.22 -0.55 8.37 8.77 2dtdA1 LEU 239 HA 0.11 0.12 0.71 -0.75 4.35 4.54 2dtdA1 LEU 239 HB2 0.09 0.07 0.02 -0.04 1.64 1.78 2dtdA1 LEU 239 HB3 0.05 0.00 0.17 -0.04 1.64 1.82 2dtdA1 LEU 239 HG 0.05 -0.09 -0.23 -0.04 1.64 1.32 2dtdA1 LEU 239 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 2dtdA1 LEU 239 HD23 0.11 0.02 -0.04 -0.04 0.89 0.94 2dtdA1 TYR 240 H 0.31 0.24 0.13 -0.55 8.29 8.41 2dtdA1 TYR 240 HA 0.01 0.08 0.65 -0.75 4.56 4.54 2dtdA1 TYR 240 HB2 0.00 0.05 0.16 -0.04 3.06 3.23 2dtdA1 TYR 240 HB3 0.00 -0.15 -0.00 -0.04 2.98 2.79 2dtdA1 TYR 240 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.09 2dtdA1 TYR 240 HE2 -0.03 0.04 0.02 -0.04 6.85 6.84 2dtdA1 VAL 241 H -0.02 0.46 -0.15 -0.55 8.24 7.99 2dtdA1 VAL 241 HA 0.05 0.18 0.74 -0.75 4.13 4.35 2dtdA1 VAL 241 HB 0.01 -0.07 0.07 -0.04 2.12 2.08 2dtdA1 VAL 241 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2dtdA1 VAL 241 HG23 0.01 0.06 -0.19 -0.04 0.95 0.80 2dtdA1 ASP 242 H 0.11 0.22 -0.15 -0.55 8.40 8.03 2dtdA1 ASP 242 HA 0.13 0.13 1.00 -0.75 4.63 5.14 2dtdA1 ASP 242 HB2 0.11 0.02 0.22 -0.04 2.71 3.01 2dtdA1 ASP 242 HB3 0.16 0.17 -0.08 -0.04 2.70 2.91 2dtdA1 GLY 243 H 0.08 0.17 -0.01 -0.55 8.43 8.12 2dtdA1 GLY 243 HA2 0.07 0.12 0.31 -0.51 4.01 4.00 2dtdA1 GLY 243 HA3 0.13 0.14 0.38 -0.51 4.01 4.14 2dtdA1 GLY 244 H 0.07 -0.09 -0.50 -0.55 8.43 7.37 2dtdA1 GLY 244 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 2dtdA1 GLY 244 HA3 0.04 0.24 0.61 -0.51 4.01 4.39 2dtdA1 LEU 245 H 0.05 0.56 -0.13 -0.55 8.37 8.31 2dtdA1 LEU 245 HA -0.07 0.21 0.38 -0.75 4.35 4.10 2dtdA1 LEU 245 HB2 -0.26 0.11 0.21 -0.04 1.64 1.66 2dtdA1 LEU 245 HB3 -0.05 -0.16 0.16 -0.04 1.64 1.54 2dtdA1 LEU 245 HG -0.13 0.04 -0.12 -0.04 1.64 1.39 2dtdA1 LEU 245 HD13 -0.41 0.03 -0.05 -0.04 0.93 0.45 2dtdA1 LEU 245 HD23 -0.26 -0.04 -0.02 -0.04 0.89 0.53 2dtdA1 SER 246 H 0.02 -0.04 -0.14 -0.55 8.46 7.76 2dtdA1 SER 246 HA -0.02 0.15 0.38 -0.75 4.49 4.24 2dtdA1 SER 246 HB2 -0.11 0.06 0.14 -0.04 3.95 4.00 2dtdA1 SER 246 HB3 0.05 -0.07 0.12 -0.04 3.93 3.99 2dtdA1 ILE 247 H -0.03 0.35 -0.46 -0.55 8.25 7.57 2dtdA1 ILE 247 HA -0.04 0.22 0.96 -0.75 4.18 4.57 2dtdA1 ILE 247 HB -0.03 0.00 0.16 -0.04 1.89 1.99 2dtdA1 ILE 247 HG12 -0.02 -0.08 -0.00 -0.04 1.49 1.35 2dtdA1 ILE 247 HG13 -0.01 0.04 0.02 -0.04 1.21 1.21 2dtdA1 ILE 247 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.67 2dtdA1 ILE 247 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 2dtdA1 ARG 248 H -0.02 0.39 -0.06 -0.55 8.46 8.21 2dtdA1 ARG 248 HA -0.00 0.12 1.02 -0.75 4.34 4.72 2dtdA1 ARG 248 HB2 0.00 -0.04 0.03 -0.04 1.90 1.86 2dtdA1 ARG 248 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 2dtdA1 ARG 248 HG2 0.00 -0.08 -0.45 -0.04 1.67 1.09 2dtdA1 ARG 248 HG3 0.01 0.07 -0.16 -0.04 1.67 1.55 2dtdA1 ARG 248 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.07 2dtdA1 ARG 248 HD3 0.01 0.17 0.00 -0.04 3.22 3.36 2dtdA1 ALA 249 H -0.00 0.17 0.19 -0.55 8.40 8.21 2dtdA1 ALA 249 HA -0.00 0.15 0.69 -0.75 4.34 4.42 2dtdA1 ALA 249 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2dtdA1 PRO 250 HA 0.01 0.17 0.47 -0.51 4.44 4.58 2dtdA1 PRO 250 HB2 0.02 -0.02 0.20 -0.04 2.28 2.44 2dtdA1 PRO 250 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2dtdA1 PRO 250 HG2 0.01 -0.01 0.00 -0.04 2.03 2.00 2dtdA1 PRO 250 HG3 0.01 0.00 0.07 -0.04 2.03 2.08 2dtdA1 PRO 250 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2dtdA1 PRO 250 HD3 0.00 0.26 0.21 -0.04 3.65 4.08 2dtdA1 ILE 251 H 0.01 0.40 -0.62 -0.55 8.25 7.49 2dtdA1 ILE 251 HA 0.01 0.10 0.87 -0.75 4.18 4.41 2dtdA1 ILE 251 HB 0.00 -0.00 0.04 -0.04 1.89 1.89 2dtdA1 ILE 251 HG12 0.01 -0.10 -0.28 -0.04 1.49 1.08 2dtdA1 ILE 251 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 2dtdA1 ILE 251 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 2dtdA1 ILE 251 HD13 0.01 0.05 -0.11 -0.04 0.88 0.78 2dtdA1 SER 252 H 0.01 0.08 0.10 -0.55 8.46 8.10 2dtdA1 SER 252 HA 0.01 0.10 0.44 -0.75 4.49 4.28 2dtdA1 SER 252 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dtdA1 SER 252 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 2dtdA1 THR 253 H 0.00 0.25 0.21 -0.55 8.28 8.19 2dtdA1 THR 253 HA 0.00 0.14 0.75 -0.75 4.39 4.54 2dtdA1 THR 253 HB 0.00 0.03 0.10 -0.04 4.32 4.41 2dtdA1 THR 253 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2dtdA1 PRO 254 HA 0.00 0.03 0.44 -0.51 4.44 4.40 2dtdA1 PRO 254 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 2dtdA1 PRO 254 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2dtdA1 PRO 254 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2dtdA1 PRO 254 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2dtdA1 PRO 254 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2dtdA1 PRO 254 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2dtdA1 GLU 255 H 0.00 0.29 0.10 -0.55 8.60 8.44 2dtdA1 GLU 255 HA 0.00 0.15 0.35 -0.75 4.29 4.04 2dtdA1 GLU 255 HB2 0.00 0.18 -0.13 -0.04 2.09 2.10 2dtdA1 GLU 255 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 2dtdA1 GLU 255 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2dtdA1 GLU 255 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31