============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 14 1.000 -14.745 -4.048 12.533 -99.200 -91.000 HIS 31 0.900 -3.462 -3.300 16.973 -99.200 -91.000 HIS 52 0.900 -5.680 7.368 9.566 -99.200 -91.000 TRP 99 1.040 0.894 6.368 5.683 -99.200 -91.000 TRP6 99 1.020 -0.482 7.497 7.287 -99.200 -91.000 TYR 102 0.840 5.812 -8.720 7.251 -99.200 -91.000 TYR 121 0.840 6.254 6.260 4.181 -99.200 -91.000 TRP 130 1.040 13.443 -7.491 -10.235 -99.200 -91.000 TRP6 130 1.020 14.174 -6.335 -12.203 -99.200 -91.000 TYR 153 0.840 14.481 -1.823 -3.938 -99.200 -91.000 TYR 156 0.840 18.261 -4.352 -9.625 -99.200 -91.000 TYR 165 0.840 15.303 -0.261 -8.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ds9A17 MET 1 HA 0.05 0.03 0.15 -0.75 4.52 3.99 1ds9A17 MET 1 HB2 0.05 -0.02 -0.00 -0.04 2.15 2.14 1ds9A17 MET 1 HB3 0.07 -0.04 -0.14 -0.04 2.03 1.88 1ds9A17 MET 1 HG2 0.04 0.04 0.02 -0.04 2.63 2.68 1ds9A17 MET 1 HG3 0.03 0.00 0.03 -0.04 2.56 2.59 1ds9A17 MET 1 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 1ds9A17 ALA 2 H 0.07 0.28 0.04 -0.55 8.40 8.25 1ds9A17 ALA 2 HA 0.13 0.08 0.46 -0.75 4.34 4.25 1ds9A17 ALA 2 HB3 0.37 -0.02 -0.03 -0.04 1.41 1.69 1ds9A17 LYS 3 H 0.17 0.23 0.20 -0.55 8.42 8.46 1ds9A17 LYS 3 HA 0.04 0.15 0.49 -0.75 4.32 4.24 1ds9A17 LYS 3 HB2 -0.06 0.12 -0.36 -0.04 1.87 1.53 1ds9A17 LYS 3 HB3 -0.12 -0.11 -0.05 -0.04 1.79 1.47 1ds9A17 LYS 3 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 1ds9A17 LYS 3 HG3 -0.01 -0.07 0.13 -0.04 1.46 1.47 1ds9A17 LYS 3 HD2 -0.00 0.32 0.11 -0.04 1.69 2.08 1ds9A17 LYS 3 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ds9A17 LYS 3 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1ds9A17 LYS 3 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1ds9A17 ALA 4 H -0.01 0.21 -0.01 -0.55 8.40 8.04 1ds9A17 ALA 4 HA 0.05 0.05 0.58 -0.75 4.34 4.27 1ds9A17 ALA 4 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1ds9A17 THR 5 H -0.05 0.07 0.02 -0.55 8.28 7.77 1ds9A17 THR 5 HA -0.01 0.30 1.04 -0.75 4.39 4.97 1ds9A17 THR 5 HB -0.02 0.07 0.12 -0.04 4.32 4.44 1ds9A17 THR 5 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1ds9A17 THR 6 H -0.04 0.11 0.17 -0.55 8.28 7.96 1ds9A17 THR 6 HA -0.01 0.25 0.82 -0.75 4.39 4.70 1ds9A17 THR 6 HB -0.03 -0.24 0.08 -0.04 4.32 4.09 1ds9A17 THR 6 HG23 -0.01 0.04 0.13 -0.04 1.22 1.34 1ds9A17 ILE 7 H -0.01 0.29 0.11 -0.55 8.25 8.08 1ds9A17 ILE 7 HA 0.01 0.02 0.53 -0.75 4.18 3.99 1ds9A17 ILE 7 HB 0.01 0.15 -0.10 -0.04 1.89 1.91 1ds9A17 ILE 7 HG12 0.01 0.02 -0.19 -0.04 1.49 1.30 1ds9A17 ILE 7 HG13 0.03 -0.08 0.11 -0.04 1.21 1.23 1ds9A17 ILE 7 HG23 -0.00 0.02 0.06 -0.04 0.93 0.97 1ds9A17 ILE 7 HD13 0.01 0.04 0.02 -0.04 0.88 0.91 1ds9A17 LYS 8 H -0.02 0.13 0.04 -0.55 8.42 8.02 1ds9A17 LYS 8 HA -0.01 0.16 0.44 -0.75 4.32 4.15 1ds9A17 LYS 8 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.84 1ds9A17 LYS 8 HB3 -0.02 0.12 0.04 -0.04 1.79 1.90 1ds9A17 LYS 8 HG2 -0.01 0.04 0.02 -0.04 1.46 1.48 1ds9A17 LYS 8 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 1ds9A17 LYS 8 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1ds9A17 LYS 8 HD3 -0.01 0.07 0.01 -0.04 1.68 1.72 1ds9A17 LYS 8 HE2 -0.00 0.08 0.01 -0.04 2.99 3.03 1ds9A17 LYS 8 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1ds9A17 ASP 9 H -0.05 -0.04 -0.31 -0.55 8.40 7.46 1ds9A17 ASP 9 HA -0.08 0.21 0.45 -0.75 4.63 4.46 1ds9A17 ASP 9 HB2 -0.06 -0.23 0.10 -0.04 2.71 2.48 1ds9A17 ASP 9 HB3 -0.09 0.07 -0.03 -0.04 2.70 2.61 1ds9A17 ALA 10 H -0.10 0.30 -0.35 -0.55 8.40 7.71 1ds9A17 ALA 10 HA -0.52 0.02 0.38 -0.75 4.34 3.46 1ds9A17 ALA 10 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 1ds9A17 ILE 11 H -0.06 0.56 -0.05 -0.55 8.25 8.14 1ds9A17 ILE 11 HA 0.17 0.05 0.49 -0.75 4.18 4.14 1ds9A17 ILE 11 HB 0.01 0.12 0.15 -0.04 1.89 2.13 1ds9A17 ILE 11 HG12 0.15 -0.02 0.03 -0.04 1.49 1.61 1ds9A17 ILE 11 HG13 0.06 0.09 0.13 -0.04 1.21 1.46 1ds9A17 ILE 11 HG23 0.07 0.01 0.03 -0.04 0.93 1.00 1ds9A17 ILE 11 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1ds9A17 ARG 12 H -0.07 0.41 -0.21 -0.55 8.46 8.04 1ds9A17 ARG 12 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1ds9A17 ARG 12 HB2 -0.04 0.09 0.19 -0.04 1.90 2.10 1ds9A17 ARG 12 HB3 -0.07 -0.06 0.16 -0.04 1.80 1.79 1ds9A17 ARG 12 HG2 -0.04 0.00 -0.09 -0.04 1.67 1.51 1ds9A17 ARG 12 HG3 -0.02 0.01 0.10 -0.04 1.67 1.71 1ds9A17 ARG 12 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1ds9A17 ARG 12 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1ds9A17 ILE 13 H -0.23 0.41 -0.47 -0.55 8.25 7.41 1ds9A17 ILE 13 HA -0.10 0.09 0.52 -0.75 4.18 3.94 1ds9A17 ILE 13 HB -0.53 0.10 0.26 -0.04 1.89 1.67 1ds9A17 ILE 13 HG12 -0.11 0.03 -0.02 -0.04 1.49 1.35 1ds9A17 ILE 13 HG13 -0.14 -0.01 0.05 -0.04 1.21 1.07 1ds9A17 ILE 13 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.53 1ds9A17 ILE 13 HD13 -0.16 -0.08 -0.15 -0.04 0.88 0.45 1ds9A17 PHE 14 H -0.44 0.58 0.03 -0.55 8.34 7.96 1ds9A17 PHE 14 HA 0.02 0.02 0.61 -0.75 4.62 4.51 1ds9A17 PHE 14 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 1ds9A17 PHE 14 HB3 0.02 -0.02 0.12 -0.04 3.06 3.14 1ds9A17 PHE 14 HD2 0.01 -0.04 0.01 -0.04 7.28 7.23 1ds9A17 PHE 14 HE2 0.01 -0.12 0.08 -0.04 7.38 7.31 1ds9A17 PHE 14 HZ 0.01 0.03 0.15 -0.04 7.32 7.46 1ds9A17 GLU 15 H 0.06 0.38 -0.44 -0.55 8.60 8.05 1ds9A17 GLU 15 HA 0.07 0.03 0.75 -0.75 4.29 4.39 1ds9A17 GLU 15 HB2 0.06 -0.08 0.09 -0.04 2.09 2.11 1ds9A17 GLU 15 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 1ds9A17 GLU 15 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1ds9A17 GLU 15 HG3 0.04 0.13 0.14 -0.04 2.34 2.61 1ds9A17 GLU 16 H 0.01 0.30 -0.08 -0.55 8.60 8.28 1ds9A17 GLU 16 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1ds9A17 GLU 16 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1ds9A17 GLU 16 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 1ds9A17 GLU 16 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 1ds9A17 GLU 16 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.26 1ds9A17 ARG 17 H 0.04 0.46 0.06 -0.55 8.46 8.47 1ds9A17 ARG 17 HA 0.03 0.12 0.76 -0.75 4.34 4.50 1ds9A17 ARG 17 HB2 0.09 -0.12 0.26 -0.04 1.90 2.09 1ds9A17 ARG 17 HB3 0.05 0.12 -0.10 -0.04 1.80 1.83 1ds9A17 ARG 17 HG2 0.00 -0.04 -0.13 -0.04 1.67 1.46 1ds9A17 ARG 17 HG3 -0.02 -0.11 0.13 -0.04 1.67 1.63 1ds9A17 ARG 17 HD2 -0.00 -0.13 -0.20 -0.04 3.22 2.85 1ds9A17 ARG 17 HD3 0.02 0.10 -0.23 -0.04 3.22 3.07 1ds9A17 LYS 18 H 0.14 0.05 0.25 -0.55 8.42 8.31 1ds9A17 LYS 18 HA 0.06 0.09 0.56 -0.75 4.32 4.29 1ds9A17 LYS 18 HB2 0.21 -0.10 0.32 -0.04 1.87 2.25 1ds9A17 LYS 18 HB3 0.09 -0.01 0.06 -0.04 1.79 1.90 1ds9A17 LYS 18 HG2 0.10 0.17 0.09 -0.04 1.46 1.78 1ds9A17 LYS 18 HG3 0.07 -0.31 0.23 -0.04 1.46 1.40 1ds9A17 LYS 18 HD2 0.05 0.16 0.17 -0.04 1.69 2.03 1ds9A17 LYS 18 HD3 0.11 -0.09 0.08 -0.04 1.68 1.73 1ds9A17 LYS 18 HE2 0.11 -0.30 0.13 -0.04 2.99 2.89 1ds9A17 LYS 18 HE3 0.05 0.14 0.00 -0.04 2.99 3.15 1ds9A17 SER 19 H 0.08 -0.07 -0.57 -0.55 8.46 7.35 1ds9A17 SER 19 HA 0.04 0.23 0.36 -0.75 4.49 4.37 1ds9A17 SER 19 HB2 0.02 0.10 -0.52 -0.04 3.95 3.50 1ds9A17 SER 19 HB3 0.02 -0.09 0.28 -0.04 3.93 4.10 1ds9A17 VAL 20 H 0.08 0.27 0.13 -0.55 8.24 8.18 1ds9A17 VAL 20 HA 0.04 0.27 0.87 -0.75 4.13 4.55 1ds9A17 VAL 20 HB 0.03 -0.14 0.09 -0.04 2.12 2.06 1ds9A17 VAL 20 HG13 0.04 0.06 -0.12 -0.04 0.97 0.90 1ds9A17 VAL 20 HG23 0.10 -0.05 -0.15 -0.04 0.95 0.81 1ds9A17 VAL 21 H 0.03 0.20 0.07 -0.55 8.24 7.99 1ds9A17 VAL 21 HA 0.04 0.14 0.88 -0.75 4.13 4.44 1ds9A17 VAL 21 HB 0.02 0.02 0.21 -0.04 2.12 2.33 1ds9A17 VAL 21 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1ds9A17 VAL 21 HG23 0.02 0.05 -0.18 -0.04 0.95 0.80 1ds9A17 ALA 22 H 0.07 0.13 -0.04 -0.55 8.40 8.01 1ds9A17 ALA 22 HA 0.04 0.26 0.82 -0.75 4.34 4.71 1ds9A17 ALA 22 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 1ds9A17 THR 23 H 0.06 0.04 0.10 -0.55 8.28 7.93 1ds9A17 THR 23 HA 0.03 -0.03 0.28 -0.75 4.39 3.92 1ds9A17 THR 23 HB 0.03 -0.03 -0.02 -0.04 4.32 4.26 1ds9A17 THR 23 HG23 0.02 0.02 -0.41 -0.04 1.22 0.81 1ds9A17 GLU 24 H 0.04 -0.11 -0.38 -0.55 8.60 7.60 1ds9A17 GLU 24 HA 0.03 -0.06 0.23 -0.75 4.29 3.74 1ds9A17 GLU 24 HB2 0.02 -0.18 -0.15 -0.04 2.09 1.74 1ds9A17 GLU 24 HB3 0.02 0.26 0.05 -0.04 1.99 2.27 1ds9A17 GLU 24 HG2 0.01 0.06 0.15 -0.04 2.34 2.53 1ds9A17 GLU 24 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1ds9A17 ALA 25 H 0.03 0.04 -0.17 -0.55 8.40 7.76 1ds9A17 ALA 25 HA 0.02 0.10 0.77 -0.75 4.34 4.47 1ds9A17 ALA 25 HB3 0.02 -0.03 0.05 -0.04 1.41 1.40 1ds9A17 GLU 26 H 0.01 0.10 0.16 -0.55 8.60 8.33 1ds9A17 GLU 26 HA 0.02 0.22 0.13 -0.75 4.29 3.91 1ds9A17 GLU 26 HB2 0.01 -0.05 0.05 -0.04 2.09 2.07 1ds9A17 GLU 26 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.89 1ds9A17 GLU 26 HG2 0.01 0.08 -0.11 -0.04 2.34 2.29 1ds9A17 GLU 26 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1ds9A17 LYS 27 H 0.02 0.05 -0.42 -0.55 8.42 7.51 1ds9A17 LYS 27 HA 0.08 0.31 1.08 -0.75 4.32 5.04 1ds9A17 LYS 27 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.70 1ds9A17 LYS 27 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1ds9A17 LYS 27 HG2 -0.07 0.08 -0.02 -0.04 1.46 1.41 1ds9A17 LYS 27 HG3 -0.11 -0.02 -0.01 -0.04 1.46 1.28 1ds9A17 LYS 27 HD2 -0.09 -0.02 -0.09 -0.04 1.69 1.45 1ds9A17 LYS 27 HD3 -0.32 -0.01 -0.08 -0.04 1.68 1.22 1ds9A17 LYS 27 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.81 1ds9A17 LYS 27 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1ds9A17 VAL 28 H 0.08 0.59 0.32 -0.55 8.24 8.68 1ds9A17 VAL 28 HA 0.03 0.28 0.97 -0.75 4.13 4.65 1ds9A17 VAL 28 HB -0.00 -0.06 0.17 -0.04 2.12 2.19 1ds9A17 VAL 28 HG13 -0.01 -0.05 -0.11 -0.04 0.97 0.75 1ds9A17 VAL 28 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 1ds9A17 GLU 29 H 0.02 0.20 0.08 -0.55 8.60 8.35 1ds9A17 GLU 29 HA 0.05 0.15 0.94 -0.75 4.29 4.68 1ds9A17 GLU 29 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1ds9A17 GLU 29 HB3 0.03 -0.03 0.24 -0.04 1.99 2.19 1ds9A17 GLU 29 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 1ds9A17 GLU 29 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.32 1ds9A17 LEU 30 H -0.03 0.42 0.16 -0.55 8.37 8.37 1ds9A17 LEU 30 HA -0.06 0.09 0.75 -0.75 4.35 4.38 1ds9A17 LEU 30 HB2 -0.16 0.19 0.12 -0.04 1.64 1.75 1ds9A17 LEU 30 HB3 -0.28 -0.06 0.10 -0.04 1.64 1.36 1ds9A17 LEU 30 HG -0.53 -0.06 -0.03 -0.04 1.64 0.98 1ds9A17 LEU 30 HD13 -0.22 -0.02 -0.22 -0.04 0.93 0.43 1ds9A17 LEU 30 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 1ds9A17 HIS 31 H 0.04 0.09 0.24 -0.55 8.41 8.23 1ds9A17 HIS 31 HA -0.01 0.17 0.94 -0.75 4.63 4.97 1ds9A17 HIS 31 HB2 -0.00 0.09 -0.03 -0.04 3.26 3.28 1ds9A17 HIS 31 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 1ds9A17 HIS 31 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1ds9A17 HIS 31 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1ds9A17 GLY 32 H 0.04 0.08 0.25 -0.55 8.43 8.26 1ds9A17 GLY 32 HA2 0.00 0.27 0.89 -0.51 4.01 4.65 1ds9A17 GLY 32 HA3 0.06 0.08 0.36 -0.51 4.01 4.00 1ds9A17 MET 33 H 0.01 0.58 0.38 -0.55 8.47 8.89 1ds9A17 MET 33 HA 0.09 0.14 0.82 -0.75 4.52 4.82 1ds9A17 MET 33 HB2 -0.03 -0.01 -0.16 -0.04 2.15 1.91 1ds9A17 MET 33 HB3 0.02 0.03 0.02 -0.04 2.03 2.05 1ds9A17 MET 33 HG2 0.04 0.01 0.02 -0.04 2.63 2.65 1ds9A17 MET 33 HG3 0.13 -0.05 0.17 -0.04 2.56 2.77 1ds9A17 MET 33 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 1ds9A17 ILE 34 H 0.08 0.11 0.11 -0.55 8.25 8.01 1ds9A17 ILE 34 HA 0.04 0.31 0.97 -0.75 4.18 4.74 1ds9A17 ILE 34 HB 0.03 0.06 0.04 -0.04 1.89 1.98 1ds9A17 ILE 34 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.38 1ds9A17 ILE 34 HG13 0.04 -0.11 -0.11 -0.04 1.21 0.99 1ds9A17 ILE 34 HG23 0.07 0.03 -0.41 -0.04 0.93 0.58 1ds9A17 ILE 34 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1ds9A17 PRO 35 HA 0.01 0.12 0.31 -0.51 4.44 4.37 1ds9A17 PRO 35 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1ds9A17 PRO 35 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1ds9A17 PRO 35 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ds9A17 PRO 35 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1ds9A17 PRO 35 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 1ds9A17 PRO 35 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1ds9A17 PRO 36 HA 0.01 0.11 0.51 -0.51 4.44 4.57 1ds9A17 PRO 36 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1ds9A17 PRO 36 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1ds9A17 PRO 36 HG2 0.02 0.00 -0.06 -0.04 2.03 1.94 1ds9A17 PRO 36 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1ds9A17 PRO 36 HD2 0.02 -0.02 -0.32 -0.04 3.68 3.33 1ds9A17 PRO 36 HD3 0.02 0.15 0.10 -0.04 3.65 3.88 1ds9A17 ILE 37 H 0.02 0.40 -0.56 -0.55 8.25 7.57 1ds9A17 ILE 37 HA 0.03 -0.06 0.35 -0.75 4.18 3.74 1ds9A17 ILE 37 HB 0.05 0.03 0.15 -0.04 1.89 2.07 1ds9A17 ILE 37 HG12 0.05 -0.14 -0.05 -0.04 1.49 1.32 1ds9A17 ILE 37 HG13 0.06 -0.00 -0.03 -0.04 1.21 1.19 1ds9A17 ILE 37 HG23 0.02 0.08 0.19 -0.04 0.93 1.18 1ds9A17 ILE 37 HD13 0.02 0.00 -0.24 -0.04 0.88 0.62 1ds9A17 GLU 38 H 0.02 0.12 0.07 -0.55 8.60 8.26 1ds9A17 GLU 38 HA 0.01 0.21 0.08 -0.75 4.29 3.84 1ds9A17 GLU 38 HB2 0.01 0.22 -0.27 -0.04 2.09 2.01 1ds9A17 GLU 38 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1ds9A17 GLU 38 HG2 0.01 -0.06 -0.25 -0.04 2.34 2.00 1ds9A17 GLU 38 HG3 0.01 -0.17 -0.19 -0.04 2.34 1.94 1ds9A17 LYS 39 H 0.01 0.31 0.16 -0.55 8.42 8.35 1ds9A17 LYS 39 HA 0.01 -0.02 0.63 -0.75 4.32 4.19 1ds9A17 LYS 39 HB2 0.00 0.08 0.33 -0.04 1.87 2.25 1ds9A17 LYS 39 HB3 0.00 0.01 0.13 -0.04 1.79 1.90 1ds9A17 LYS 39 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1ds9A17 LYS 39 HG3 0.00 0.03 0.11 -0.04 1.46 1.57 1ds9A17 LYS 39 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 1ds9A17 LYS 39 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1ds9A17 LYS 39 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ds9A17 LYS 39 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1ds9A17 MET 40 H 0.02 0.13 0.16 -0.55 8.47 8.24 1ds9A17 MET 40 HA 0.04 0.19 0.66 -0.75 4.52 4.65 1ds9A17 MET 40 HB2 0.02 -0.01 0.16 -0.04 2.15 2.28 1ds9A17 MET 40 HB3 0.05 -0.08 0.11 -0.04 2.03 2.07 1ds9A17 MET 40 HG2 0.05 0.01 -0.29 -0.04 2.63 2.37 1ds9A17 MET 40 HG3 0.03 0.07 -0.14 -0.04 2.56 2.47 1ds9A17 MET 40 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.17 1ds9A17 ASP 41 H 0.01 0.64 -0.27 -0.55 8.40 8.24 1ds9A17 ASP 41 HA 0.01 0.09 0.32 -0.75 4.63 4.29 1ds9A17 ASP 41 HB2 0.00 0.19 0.17 -0.04 2.71 3.04 1ds9A17 ASP 41 HB3 0.00 -0.26 0.05 -0.04 2.70 2.45 1ds9A17 ALA 42 H 0.03 0.12 -0.72 -0.55 8.40 7.28 1ds9A17 ALA 42 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 1ds9A17 ALA 42 HB3 0.08 0.05 0.04 -0.04 1.41 1.54 1ds9A17 THR 43 H 0.06 0.09 -0.10 -0.55 8.28 7.78 1ds9A17 THR 43 HA 0.03 0.09 0.22 -0.75 4.39 3.97 1ds9A17 THR 43 HB 0.03 -0.03 -0.00 -0.04 4.32 4.28 1ds9A17 THR 43 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1ds9A17 LEU 44 H 0.02 0.29 -0.64 -0.55 8.37 7.50 1ds9A17 LEU 44 HA 0.00 -0.05 0.36 -0.75 4.35 3.91 1ds9A17 LEU 44 HB2 0.01 -0.07 0.06 -0.04 1.64 1.61 1ds9A17 LEU 44 HB3 0.01 0.14 0.10 -0.04 1.64 1.84 1ds9A17 LEU 44 HG 0.00 0.07 0.05 -0.04 1.64 1.72 1ds9A17 LEU 44 HD13 0.00 -0.06 -0.02 -0.04 0.93 0.81 1ds9A17 LEU 44 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1ds9A17 SER 45 H 0.01 0.45 -0.10 -0.55 8.46 8.28 1ds9A17 SER 45 HA 0.01 0.14 0.69 -0.75 4.49 4.57 1ds9A17 SER 45 HB2 0.01 0.00 0.23 -0.04 3.95 4.15 1ds9A17 SER 45 HB3 0.01 0.01 -0.00 -0.04 3.93 3.90 1ds9A17 THR 46 H 0.02 0.67 0.14 -0.55 8.28 8.56 1ds9A17 THR 46 HA 0.02 0.02 0.24 -0.75 4.39 3.91 1ds9A17 THR 46 HB 0.03 0.07 -0.10 -0.04 4.32 4.27 1ds9A17 THR 46 HG23 0.04 -0.11 -0.19 -0.04 1.22 0.92 1ds9A17 LEU 47 H 0.01 0.24 -0.93 -0.55 8.37 7.14 1ds9A17 LEU 47 HA -0.00 0.01 0.25 -0.75 4.35 3.85 1ds9A17 LEU 47 HB2 -0.00 0.07 0.17 -0.04 1.64 1.83 1ds9A17 LEU 47 HB3 0.00 0.03 0.03 -0.04 1.64 1.67 1ds9A17 LEU 47 HG -0.01 0.00 0.01 -0.04 1.64 1.61 1ds9A17 LEU 47 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1ds9A17 LEU 47 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 1ds9A17 LYS 48 H 0.00 0.40 -0.27 -0.55 8.42 8.00 1ds9A17 LYS 48 HA -0.00 0.03 0.40 -0.75 4.32 4.00 1ds9A17 LYS 48 HB2 0.00 0.01 0.10 -0.04 1.87 1.95 1ds9A17 LYS 48 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1ds9A17 LYS 48 HG2 0.00 0.00 0.09 -0.04 1.46 1.51 1ds9A17 LYS 48 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1ds9A17 LYS 48 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1ds9A17 LYS 48 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1ds9A17 LYS 48 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1ds9A17 LYS 48 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1ds9A17 ALA 49 H 0.01 0.11 -0.33 -0.55 8.40 7.64 1ds9A17 ALA 49 HA 0.01 0.10 0.68 -0.75 4.34 4.38 1ds9A17 ALA 49 HB3 0.01 -0.10 0.03 -0.04 1.41 1.31 1ds9A17 CYS 50 H 0.00 0.49 -0.57 -0.55 8.50 7.88 1ds9A17 CYS 50 HA 0.01 0.14 0.82 -0.75 4.58 4.79 1ds9A17 CYS 50 HB2 -0.00 0.01 -0.54 -0.04 2.97 2.40 1ds9A17 CYS 50 HB3 -0.01 0.05 -0.13 -0.04 2.97 2.84 1ds9A17 LYS 51 H 0.01 0.15 0.17 -0.55 8.42 8.19 1ds9A17 LYS 51 HA -0.02 0.12 0.65 -0.75 4.32 4.32 1ds9A17 LYS 51 HB2 0.01 0.08 -0.26 -0.04 1.87 1.65 1ds9A17 LYS 51 HB3 0.04 0.04 0.08 -0.04 1.79 1.90 1ds9A17 LYS 51 HG2 0.01 -0.10 0.02 -0.04 1.46 1.35 1ds9A17 LYS 51 HG3 -0.00 0.08 0.16 -0.04 1.46 1.65 1ds9A17 LYS 51 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1ds9A17 LYS 51 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1ds9A17 LYS 51 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1ds9A17 LYS 51 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ds9A17 HIS 52 H 0.07 0.84 0.49 -0.55 8.41 9.27 1ds9A17 HIS 52 HA -0.11 0.33 1.18 -0.75 4.63 5.28 1ds9A17 HIS 52 HB2 -0.03 -0.00 0.01 -0.04 3.26 3.20 1ds9A17 HIS 52 HB3 -0.01 -0.05 0.24 -0.04 3.20 3.34 1ds9A17 HIS 52 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1ds9A17 HIS 52 HE1 0.13 -0.03 -0.17 -0.04 7.75 7.64 1ds9A17 LEU 53 H -0.40 0.66 0.41 -0.55 8.37 8.49 1ds9A17 LEU 53 HA 0.04 0.18 1.10 -0.75 4.35 4.91 1ds9A17 LEU 53 HB2 -0.07 -0.01 -0.09 -0.04 1.64 1.44 1ds9A17 LEU 53 HB3 -0.13 -0.02 0.09 -0.04 1.64 1.54 1ds9A17 LEU 53 HG -0.05 0.02 0.06 -0.04 1.64 1.63 1ds9A17 LEU 53 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1ds9A17 LEU 53 HD23 -0.08 -0.00 -0.42 -0.04 0.89 0.34 1ds9A17 ALA 54 H 0.06 0.52 0.37 -0.55 8.40 8.80 1ds9A17 ALA 54 HA 0.05 0.22 1.11 -0.75 4.34 4.96 1ds9A17 ALA 54 HB3 0.15 0.04 0.13 -0.04 1.41 1.69 1ds9A17 LEU 55 H -0.01 0.91 0.38 -0.55 8.37 9.11 1ds9A17 LEU 55 HA -0.09 0.21 0.41 -0.75 4.35 4.13 1ds9A17 LEU 55 HB2 -0.06 -0.00 -0.24 -0.04 1.64 1.30 1ds9A17 LEU 55 HB3 -0.07 -0.04 -0.32 -0.04 1.64 1.17 1ds9A17 LEU 55 HG -0.10 0.22 -0.36 -0.04 1.64 1.36 1ds9A17 LEU 55 HD13 -0.09 -0.02 -0.24 -0.04 0.93 0.54 1ds9A17 LEU 55 HD23 -0.13 -0.04 -0.37 -0.04 0.89 0.32 1ds9A17 SER 56 H -0.18 0.14 -0.09 -0.55 8.46 7.78 1ds9A17 SER 56 HA -0.16 0.06 1.01 -0.75 4.49 4.65 1ds9A17 SER 56 HB2 -0.39 0.10 0.34 -0.04 3.95 3.96 1ds9A17 SER 56 HB3 -0.42 -0.04 0.13 -0.04 3.93 3.55 1ds9A17 THR 57 H -0.09 0.64 0.39 -0.55 8.28 8.67 1ds9A17 THR 57 HA -0.04 0.39 1.06 -0.75 4.39 5.05 1ds9A17 THR 57 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1ds9A17 THR 57 HG23 0.03 -0.00 0.27 -0.04 1.22 1.48 1ds9A17 ASN 58 H -0.02 0.69 0.30 -0.55 8.53 8.95 1ds9A17 ASN 58 HA -0.00 0.06 0.77 -0.75 4.76 4.83 1ds9A17 ASN 58 HB2 -0.01 0.01 -0.17 -0.04 2.88 2.67 1ds9A17 ASN 58 HB3 -0.03 -0.01 -0.33 -0.04 2.79 2.37 1ds9A17 ASN 58 HD21 -0.02 -0.01 -0.25 -0.04 7.03 6.71 1ds9A17 ASN 58 HD22 -0.02 0.01 -0.19 -0.04 7.74 7.51 1ds9A17 ASN 59 H 0.01 0.18 -0.12 -0.55 8.53 8.05 1ds9A17 ASN 59 HA 0.00 0.06 0.98 -0.75 4.76 5.05 1ds9A17 ASN 59 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1ds9A17 ASN 59 HB3 0.01 0.06 0.04 -0.04 2.79 2.87 1ds9A17 ASN 59 HD21 -0.00 -0.14 -0.35 -0.04 7.03 6.50 1ds9A17 ASN 59 HD22 -0.01 0.07 -0.18 -0.04 7.74 7.58 1ds9A17 ILE 60 H 0.01 0.67 0.29 -0.55 8.25 8.67 1ds9A17 ILE 60 HA 0.01 0.18 1.03 -0.75 4.18 4.65 1ds9A17 ILE 60 HB 0.00 -0.06 0.18 -0.04 1.89 1.98 1ds9A17 ILE 60 HG12 0.00 0.04 -0.26 -0.04 1.49 1.23 1ds9A17 ILE 60 HG13 0.00 -0.01 -0.41 -0.04 1.21 0.75 1ds9A17 ILE 60 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 1ds9A17 ILE 60 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.67 1ds9A17 GLU 61 H 0.01 0.37 0.24 -0.55 8.60 8.68 1ds9A17 GLU 61 HA 0.01 -0.01 0.65 -0.75 4.29 4.18 1ds9A17 GLU 61 HB2 0.01 0.02 0.34 -0.04 2.09 2.42 1ds9A17 GLU 61 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 1ds9A17 GLU 61 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1ds9A17 GLU 61 HG3 0.01 -0.10 -0.16 -0.04 2.34 2.05 1ds9A17 LYS 62 H 0.01 0.54 0.16 -0.55 8.42 8.57 1ds9A17 LYS 62 HA 0.00 0.09 0.58 -0.75 4.32 4.23 1ds9A17 LYS 62 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 1ds9A17 LYS 62 HB3 0.00 -0.15 0.07 -0.04 1.79 1.68 1ds9A17 LYS 62 HG2 0.00 0.16 0.14 -0.04 1.46 1.72 1ds9A17 LYS 62 HG3 0.01 -0.02 -0.32 -0.04 1.46 1.09 1ds9A17 LYS 62 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 1ds9A17 LYS 62 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1ds9A17 LYS 62 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1ds9A17 LYS 62 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1ds9A17 ILE 63 H 0.00 0.21 0.03 -0.55 8.25 7.94 1ds9A17 ILE 63 HA 0.01 0.14 0.64 -0.75 4.18 4.22 1ds9A17 ILE 63 HB 0.00 0.18 -0.24 -0.04 1.89 1.79 1ds9A17 ILE 63 HG12 -0.00 0.01 -0.20 -0.04 1.49 1.26 1ds9A17 ILE 63 HG13 -0.00 -0.13 -0.51 -0.04 1.21 0.52 1ds9A17 ILE 63 HG23 -0.00 -0.04 -0.12 -0.04 0.93 0.72 1ds9A17 ILE 63 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1ds9A17 SER 64 H 0.01 0.92 0.25 -0.55 8.46 9.10 1ds9A17 SER 64 HA 0.00 0.23 0.77 -0.75 4.49 4.74 1ds9A17 SER 64 HB2 0.00 -0.03 -0.12 -0.04 3.95 3.77 1ds9A17 SER 64 HB3 0.00 -0.08 0.00 -0.04 3.93 3.82 1ds9A17 SER 65 H 0.01 0.13 0.09 -0.55 8.46 8.14 1ds9A17 SER 65 HA 0.00 0.24 0.67 -0.75 4.49 4.65 1ds9A17 SER 65 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1ds9A17 SER 65 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1ds9A17 LEU 66 H -0.00 0.39 -0.77 -0.55 8.37 7.43 1ds9A17 LEU 66 HA -0.01 0.02 0.27 -0.75 4.35 3.87 1ds9A17 LEU 66 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 1ds9A17 LEU 66 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 1ds9A17 LEU 66 HG -0.00 -0.18 0.03 -0.04 1.64 1.45 1ds9A17 LEU 66 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.69 1ds9A17 LEU 66 HD23 -0.00 0.04 0.02 -0.04 0.89 0.90 1ds9A17 SER 67 H -0.01 0.09 -0.35 -0.55 8.46 7.65 1ds9A17 SER 67 HA -0.01 0.15 0.43 -0.75 4.49 4.31 1ds9A17 SER 67 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.88 1ds9A17 SER 67 HB3 -0.01 0.11 -0.02 -0.04 3.93 3.97 1ds9A17 GLY 68 H -0.00 -0.05 -0.32 -0.55 8.43 7.51 1ds9A17 GLY 68 HA2 -0.00 0.19 0.33 -0.51 4.01 4.01 1ds9A17 GLY 68 HA3 0.00 -0.12 -0.08 -0.51 4.01 3.30 1ds9A17 MET 69 H -0.01 0.40 -0.26 -0.55 8.47 8.05 1ds9A17 MET 69 HA -0.03 0.08 0.38 -0.75 4.52 4.20 1ds9A17 MET 69 HB2 -0.01 -0.12 -0.04 -0.04 2.15 1.94 1ds9A17 MET 69 HB3 -0.02 0.02 -0.04 -0.04 2.03 1.95 1ds9A17 MET 69 HG2 -0.05 0.11 -0.09 -0.04 2.63 2.57 1ds9A17 MET 69 HG3 -0.04 -0.03 -0.06 -0.04 2.56 2.39 1ds9A17 MET 69 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.89 1ds9A17 GLU 70 H -0.02 0.18 -0.51 -0.55 8.60 7.71 1ds9A17 GLU 70 HA -0.03 -0.08 0.06 -0.75 4.29 3.49 1ds9A17 GLU 70 HB2 -0.02 0.03 0.15 -0.04 2.09 2.21 1ds9A17 GLU 70 HB3 -0.02 0.14 0.12 -0.04 1.99 2.19 1ds9A17 GLU 70 HG2 -0.03 0.13 -0.19 -0.04 2.34 2.22 1ds9A17 GLU 70 HG3 -0.02 -0.17 -0.02 -0.04 2.34 2.10 1ds9A17 ASN 71 H -0.02 0.27 -0.30 -0.55 8.53 7.93 1ds9A17 ASN 71 HA -0.03 0.01 0.22 -0.75 4.76 4.20 1ds9A17 ASN 71 HB2 -0.02 0.05 0.02 -0.04 2.88 2.89 1ds9A17 ASN 71 HB3 -0.02 0.09 -0.07 -0.04 2.79 2.74 1ds9A17 ASN 71 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 1ds9A17 ASN 71 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 1ds9A17 LEU 72 H -0.05 0.24 -0.88 -0.55 8.37 7.14 1ds9A17 LEU 72 HA -0.07 -0.10 0.21 -0.75 4.35 3.63 1ds9A17 LEU 72 HB2 -0.08 0.22 0.07 -0.04 1.64 1.81 1ds9A17 LEU 72 HB3 -0.13 -0.09 -0.18 -0.04 1.64 1.19 1ds9A17 LEU 72 HG -0.05 0.03 -0.04 -0.04 1.64 1.54 1ds9A17 LEU 72 HD13 -0.07 -0.06 -0.06 -0.04 0.93 0.69 1ds9A17 LEU 72 HD23 -0.08 -0.02 -0.20 -0.04 0.89 0.55 1ds9A17 ARG 73 H -0.10 0.24 0.34 -0.55 8.46 8.39 1ds9A17 ARG 73 HA -0.10 0.12 0.94 -0.75 4.34 4.53 1ds9A17 ARG 73 HB2 -0.07 0.04 0.27 -0.04 1.90 2.10 1ds9A17 ARG 73 HB3 -0.07 -0.11 0.14 -0.04 1.80 1.72 1ds9A17 ARG 73 HG2 -0.05 0.02 0.02 -0.04 1.67 1.63 1ds9A17 ARG 73 HG3 -0.05 0.32 -0.01 -0.04 1.67 1.89 1ds9A17 ARG 73 HD2 -0.02 -0.09 0.07 -0.04 3.22 3.14 1ds9A17 ARG 73 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 1ds9A17 ILE 74 H -0.21 0.48 0.38 -0.55 8.25 8.35 1ds9A17 ILE 74 HA -0.61 0.33 1.14 -0.75 4.18 4.28 1ds9A17 ILE 74 HB -0.32 -0.06 0.30 -0.04 1.89 1.77 1ds9A17 ILE 74 HG12 -0.15 0.01 -0.00 -0.04 1.49 1.31 1ds9A17 ILE 74 HG13 -0.16 -0.08 -0.35 -0.04 1.21 0.58 1ds9A17 ILE 74 HG23 -1.03 -0.01 -0.05 -0.04 0.93 -0.21 1ds9A17 ILE 74 HD13 0.08 0.01 -0.03 -0.04 0.88 0.90 1ds9A17 LEU 75 H -0.70 0.69 0.30 -0.55 8.37 8.11 1ds9A17 LEU 75 HA -0.39 0.17 1.05 -0.75 4.35 4.43 1ds9A17 LEU 75 HB2 -0.25 0.07 -0.04 -0.04 1.64 1.38 1ds9A17 LEU 75 HB3 -0.22 -0.08 0.15 -0.04 1.64 1.45 1ds9A17 LEU 75 HG -0.17 0.02 -0.02 -0.04 1.64 1.44 1ds9A17 LEU 75 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1ds9A17 LEU 75 HD23 -0.09 0.00 -0.30 -0.04 0.89 0.47 1ds9A17 SER 76 H -0.30 0.76 0.29 -0.55 8.46 8.66 1ds9A17 SER 76 HA 0.42 0.10 0.79 -0.75 4.49 5.04 1ds9A17 SER 76 HB2 0.32 0.01 0.07 -0.04 3.95 4.31 1ds9A17 SER 76 HB3 0.21 -0.14 0.35 -0.04 3.93 4.31 1ds9A17 LEU 77 H 0.11 0.77 0.33 -0.55 8.37 9.04 1ds9A17 LEU 77 HA 0.01 0.22 0.95 -0.75 4.35 4.77 1ds9A17 LEU 77 HB2 -0.01 -0.08 -0.13 -0.04 1.64 1.38 1ds9A17 LEU 77 HB3 0.04 0.13 0.09 -0.04 1.64 1.86 1ds9A17 LEU 77 HG 0.01 -0.13 -0.08 -0.04 1.64 1.41 1ds9A17 LEU 77 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1ds9A17 LEU 77 HD23 0.05 -0.02 -0.33 -0.04 0.89 0.54 1ds9A17 GLY 78 H 0.01 0.22 0.27 -0.55 8.43 8.38 1ds9A17 GLY 78 HA2 0.08 -0.06 0.99 -0.51 4.01 4.51 1ds9A17 GLY 78 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 1ds9A17 ARG 79 H 0.00 0.21 0.29 -0.55 8.46 8.41 1ds9A17 ARG 79 HA 0.10 0.31 0.95 -0.75 4.34 4.95 1ds9A17 ARG 79 HB2 -0.01 -0.06 -0.14 -0.04 1.90 1.64 1ds9A17 ARG 79 HB3 -0.04 -0.01 0.25 -0.04 1.80 1.95 1ds9A17 ARG 79 HG2 -0.20 0.05 0.12 -0.04 1.67 1.60 1ds9A17 ARG 79 HG3 -0.18 -0.04 0.00 -0.04 1.67 1.41 1ds9A17 ARG 79 HD2 -0.07 -0.12 -0.13 -0.04 3.22 2.86 1ds9A17 ARG 79 HD3 -0.06 0.05 -0.34 -0.04 3.22 2.83 1ds9A17 ASN 80 H 0.07 0.57 0.30 -0.55 8.53 8.93 1ds9A17 ASN 80 HA 0.00 0.12 0.82 -0.75 4.76 4.95 1ds9A17 ASN 80 HB2 0.00 0.10 0.08 -0.04 2.88 3.03 1ds9A17 ASN 80 HB3 0.01 -0.03 -0.31 -0.04 2.79 2.42 1ds9A17 ASN 80 HD21 0.01 -0.03 -0.20 -0.04 7.03 6.77 1ds9A17 ASN 80 HD22 0.01 -0.00 -0.22 -0.04 7.74 7.49 1ds9A17 LEU 81 H 0.01 0.48 0.32 -0.55 8.37 8.62 1ds9A17 LEU 81 HA 0.03 0.15 1.03 -0.75 4.35 4.81 1ds9A17 LEU 81 HB2 0.00 -0.06 0.16 -0.04 1.64 1.70 1ds9A17 LEU 81 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 1ds9A17 LEU 81 HG 0.00 0.00 -0.04 -0.04 1.64 1.56 1ds9A17 LEU 81 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1ds9A17 LEU 81 HD23 -0.01 0.04 -0.31 -0.04 0.89 0.57 1ds9A17 ILE 82 H 0.03 0.62 0.32 -0.55 8.25 8.67 1ds9A17 ILE 82 HA 0.01 0.17 1.05 -0.75 4.18 4.66 1ds9A17 ILE 82 HB 0.01 0.03 0.13 -0.04 1.89 2.03 1ds9A17 ILE 82 HG12 0.02 0.01 -0.27 -0.04 1.49 1.21 1ds9A17 ILE 82 HG13 0.01 -0.02 -0.13 -0.04 1.21 1.02 1ds9A17 ILE 82 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 1ds9A17 ILE 82 HD13 0.00 0.03 -0.24 -0.04 0.88 0.63 1ds9A17 LYS 83 H 0.01 0.24 0.24 -0.55 8.42 8.35 1ds9A17 LYS 83 HA 0.01 0.15 0.94 -0.75 4.32 4.67 1ds9A17 LYS 83 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 1ds9A17 LYS 83 HB3 0.01 0.01 0.20 -0.04 1.79 1.96 1ds9A17 LYS 83 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1ds9A17 LYS 83 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1ds9A17 LYS 83 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1ds9A17 LYS 83 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1ds9A17 LYS 83 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ds9A17 LYS 83 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1ds9A17 LYS 84 H 0.00 0.16 0.21 -0.55 8.42 8.24 1ds9A17 LYS 84 HA 0.00 0.17 0.82 -0.75 4.32 4.56 1ds9A17 LYS 84 HB2 0.00 0.07 0.08 -0.04 1.87 1.97 1ds9A17 LYS 84 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1ds9A17 LYS 84 HG2 0.00 -0.06 -0.15 -0.04 1.46 1.21 1ds9A17 LYS 84 HG3 0.00 0.08 0.04 -0.04 1.46 1.54 1ds9A17 LYS 84 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 1ds9A17 LYS 84 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1ds9A17 LYS 84 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ds9A17 LYS 84 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1ds9A17 ILE 85 H -0.00 0.22 0.14 -0.55 8.25 8.06 1ds9A17 ILE 85 HA -0.00 0.08 0.86 -0.75 4.18 4.36 1ds9A17 ILE 85 HB -0.01 -0.09 0.02 -0.04 1.89 1.78 1ds9A17 ILE 85 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 1ds9A17 ILE 85 HG13 -0.01 0.00 -0.29 -0.04 1.21 0.87 1ds9A17 ILE 85 HG23 -0.01 0.02 0.07 -0.04 0.93 0.97 1ds9A17 ILE 85 HD13 -0.01 0.00 -0.34 -0.04 0.88 0.49 1ds9A17 GLU 86 H -0.01 -0.07 0.13 -0.55 8.60 8.11 1ds9A17 GLU 86 HA -0.01 0.21 0.60 -0.75 4.29 4.35 1ds9A17 GLU 86 HB2 -0.00 -0.07 -0.10 -0.04 2.09 1.88 1ds9A17 GLU 86 HB3 -0.00 0.10 0.00 -0.04 1.99 2.04 1ds9A17 GLU 86 HG2 -0.00 0.17 0.18 -0.04 2.34 2.64 1ds9A17 GLU 86 HG3 -0.00 -0.10 -0.49 -0.04 2.34 1.71 1ds9A17 ASN 87 H -0.01 0.11 0.14 -0.55 8.53 8.22 1ds9A17 ASN 87 HA -0.01 0.17 0.63 -0.75 4.76 4.79 1ds9A17 ASN 87 HB2 -0.02 0.11 -0.06 -0.04 2.88 2.87 1ds9A17 ASN 87 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1ds9A17 ASN 87 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 1ds9A17 ASN 87 HD22 -0.00 0.12 -0.01 -0.04 7.74 7.81 1ds9A17 LEU 88 H -0.01 -0.06 0.03 -0.55 8.37 7.78 1ds9A17 LEU 88 HA -0.02 0.19 0.29 -0.75 4.35 4.04 1ds9A17 LEU 88 HB2 -0.01 -0.14 -0.00 -0.04 1.64 1.44 1ds9A17 LEU 88 HB3 -0.02 0.16 -0.02 -0.04 1.64 1.72 1ds9A17 LEU 88 HG -0.01 -0.14 0.03 -0.04 1.64 1.48 1ds9A17 LEU 88 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.82 1ds9A17 LEU 88 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.78 1ds9A17 ASP 89 H -0.01 -0.10 -0.73 -0.55 8.40 7.00 1ds9A17 ASP 89 HA -0.02 0.14 0.26 -0.75 4.63 4.26 1ds9A17 ASP 89 HB2 -0.01 -0.13 -0.14 -0.04 2.71 2.38 1ds9A17 ASP 89 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.64 1ds9A17 ALA 90 H -0.02 0.14 -0.17 -0.55 8.40 7.81 1ds9A17 ALA 90 HA -0.02 0.09 0.34 -0.75 4.34 4.00 1ds9A17 ALA 90 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1ds9A17 VAL 91 H -0.03 0.40 -0.18 -0.55 8.24 7.89 1ds9A17 VAL 91 HA -0.05 0.23 0.41 -0.75 4.13 3.97 1ds9A17 VAL 91 HB -0.04 -0.09 -0.01 -0.04 2.12 1.94 1ds9A17 VAL 91 HG13 -0.08 0.02 -0.14 -0.04 0.97 0.73 1ds9A17 VAL 91 HG23 -0.04 -0.06 -0.16 -0.04 0.95 0.65 1ds9A17 ALA 92 H -0.03 0.35 -0.46 -0.55 8.40 7.71 1ds9A17 ALA 92 HA -0.03 0.10 0.27 -0.75 4.34 3.92 1ds9A17 ALA 92 HB3 -0.02 -0.04 -0.20 -0.04 1.41 1.10 1ds9A17 ASP 93 H -0.03 0.16 -0.60 -0.55 8.40 7.39 1ds9A17 ASP 93 HA -0.02 0.01 0.47 -0.75 4.63 4.33 1ds9A17 ASP 93 HB2 -0.02 0.02 0.24 -0.04 2.71 2.91 1ds9A17 ASP 93 HB3 -0.02 -0.07 -0.05 -0.04 2.70 2.52 1ds9A17 THR 94 H -0.03 0.31 -0.04 -0.55 8.28 7.96 1ds9A17 THR 94 HA -0.02 0.14 0.90 -0.75 4.39 4.66 1ds9A17 THR 94 HB -0.02 -0.12 -0.14 -0.04 4.32 3.99 1ds9A17 THR 94 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 1ds9A17 LEU 95 H -0.05 0.12 0.24 -0.55 8.37 8.13 1ds9A17 LEU 95 HA -0.08 0.01 0.55 -0.75 4.35 4.08 1ds9A17 LEU 95 HB2 -0.08 -0.02 0.25 -0.04 1.64 1.76 1ds9A17 LEU 95 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.43 1ds9A17 LEU 95 HG -0.15 -0.07 0.11 -0.04 1.64 1.49 1ds9A17 LEU 95 HD13 -0.16 -0.08 -0.35 -0.04 0.93 0.30 1ds9A17 LEU 95 HD23 -0.17 -0.06 -0.45 -0.04 0.89 0.17 1ds9A17 GLU 96 H -0.10 0.16 0.37 -0.55 8.60 8.48 1ds9A17 GLU 96 HA -0.04 0.11 0.99 -0.75 4.29 4.60 1ds9A17 GLU 96 HB2 -0.04 -0.03 0.20 -0.04 2.09 2.18 1ds9A17 GLU 96 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.94 1ds9A17 GLU 96 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 1ds9A17 GLU 96 HG3 -0.03 0.26 -0.18 -0.04 2.34 2.35 1ds9A17 GLU 97 H -0.16 0.42 0.38 -0.55 8.60 8.69 1ds9A17 GLU 97 HA -0.05 0.22 0.98 -0.75 4.29 4.69 1ds9A17 GLU 97 HB2 -0.36 0.08 0.36 -0.04 2.09 2.12 1ds9A17 GLU 97 HB3 -0.55 -0.07 0.10 -0.04 1.99 1.43 1ds9A17 GLU 97 HG2 0.10 0.05 -0.01 -0.04 2.34 2.44 1ds9A17 GLU 97 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1ds9A17 LEU 98 H -0.07 0.79 0.25 -0.55 8.37 8.79 1ds9A17 LEU 98 HA -0.32 0.08 0.99 -0.75 4.35 4.35 1ds9A17 LEU 98 HB2 -0.06 0.17 -0.02 -0.04 1.64 1.70 1ds9A17 LEU 98 HB3 -0.01 -0.10 0.05 -0.04 1.64 1.54 1ds9A17 LEU 98 HG -0.15 0.04 -0.15 -0.04 1.64 1.34 1ds9A17 LEU 98 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.66 1ds9A17 LEU 98 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.60 1ds9A17 TRP 99 H -0.34 0.57 0.25 -0.55 7.97 7.90 1ds9A17 TRP 99 HA 0.08 -0.01 0.90 -0.75 4.62 4.84 1ds9A17 TRP 99 HB2 -0.05 -0.03 0.38 -0.04 3.23 3.48 1ds9A17 TRP 99 HB3 -0.07 -0.02 0.10 -0.04 3.23 3.20 1ds9A17 TRP 99 HD1 -0.00 0.03 -0.34 -0.04 7.22 6.87 1ds9A17 TRP 99 HE1 -0.07 0.02 -0.13 -0.04 10.20 9.98 1ds9A17 TRP 99 HE3 -0.02 -0.06 -0.04 -0.04 7.59 7.42 1ds9A17 TRP 99 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 1ds9A17 TRP 99 HZ3 0.42 -0.01 -0.08 -0.04 7.13 7.42 1ds9A17 TRP 99 HH2 0.11 0.01 -0.05 -0.04 7.19 7.22 1ds9A17 ILE 100 H 0.23 0.45 0.22 -0.55 8.25 8.61 1ds9A17 ILE 100 HA 0.11 0.24 0.65 -0.75 4.18 4.42 1ds9A17 ILE 100 HB 0.06 -0.07 -0.19 -0.04 1.89 1.65 1ds9A17 ILE 100 HG12 0.07 0.01 -0.19 -0.04 1.49 1.34 1ds9A17 ILE 100 HG13 0.10 0.31 0.12 -0.04 1.21 1.70 1ds9A17 ILE 100 HG23 0.03 0.03 -0.40 -0.04 0.93 0.55 1ds9A17 ILE 100 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1ds9A17 SER 101 H 0.11 0.39 0.08 -0.55 8.46 8.49 1ds9A17 SER 101 HA 0.06 -0.29 0.44 -0.75 4.49 3.95 1ds9A17 SER 101 HB2 0.10 0.09 0.24 -0.04 3.95 4.33 1ds9A17 SER 101 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 1ds9A17 TYR 102 H 0.16 0.54 0.14 -0.55 8.29 8.58 1ds9A17 TYR 102 HA 0.02 0.35 0.89 -0.75 4.56 5.06 1ds9A17 TYR 102 HB2 0.02 0.01 0.25 -0.04 3.06 3.29 1ds9A17 TYR 102 HB3 0.01 -0.18 0.40 -0.04 2.98 3.17 1ds9A17 TYR 102 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 1ds9A17 TYR 102 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.73 1ds9A17 ASN 103 H 0.05 0.57 0.07 -0.55 8.53 8.67 1ds9A17 ASN 103 HA 0.11 0.15 0.93 -0.75 4.76 5.21 1ds9A17 ASN 103 HB2 0.05 -0.05 -0.14 -0.04 2.88 2.69 1ds9A17 ASN 103 HB3 0.06 0.02 -0.33 -0.04 2.79 2.50 1ds9A17 ASN 103 HD21 0.02 -0.04 -0.15 -0.04 7.03 6.83 1ds9A17 ASN 103 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.68 1ds9A17 GLN 104 H 0.09 0.59 0.32 -0.55 8.47 8.92 1ds9A17 GLN 104 HA 0.07 0.05 1.02 -0.75 4.36 4.74 1ds9A17 GLN 104 HB2 0.06 -0.09 0.35 -0.04 2.15 2.43 1ds9A17 GLN 104 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1ds9A17 GLN 104 HG2 0.19 0.04 -0.13 -0.04 2.40 2.46 1ds9A17 GLN 104 HG3 0.12 0.06 -0.01 -0.04 2.39 2.51 1ds9A17 GLN 104 HE21 0.05 0.03 -0.06 -0.04 6.97 6.95 1ds9A17 GLN 104 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1ds9A17 ILE 105 H 0.03 0.53 0.38 -0.55 8.25 8.64 1ds9A17 ILE 105 HA 0.02 0.25 0.87 -0.75 4.18 4.56 1ds9A17 ILE 105 HB 0.01 -0.14 -0.04 -0.04 1.89 1.67 1ds9A17 ILE 105 HG12 0.02 0.03 -0.04 -0.04 1.49 1.45 1ds9A17 ILE 105 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 1ds9A17 ILE 105 HG23 0.02 0.07 -0.30 -0.04 0.93 0.68 1ds9A17 ILE 105 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 1ds9A17 ALA 106 H 0.01 0.17 0.19 -0.55 8.40 8.23 1ds9A17 ALA 106 HA 0.01 0.15 0.90 -0.75 4.34 4.64 1ds9A17 ALA 106 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1ds9A17 SER 107 H 0.00 0.04 0.07 -0.55 8.46 8.02 1ds9A17 SER 107 HA -0.00 0.15 0.64 -0.75 4.49 4.52 1ds9A17 SER 107 HB2 -0.01 -0.17 0.08 -0.04 3.95 3.81 1ds9A17 SER 107 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 1ds9A17 LEU 108 H -0.01 0.25 0.21 -0.55 8.37 8.27 1ds9A17 LEU 108 HA -0.03 0.10 0.30 -0.75 4.35 3.98 1ds9A17 LEU 108 HB2 -0.03 0.08 -0.03 -0.04 1.64 1.62 1ds9A17 LEU 108 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 1ds9A17 LEU 108 HG -0.01 -0.27 0.17 -0.04 1.64 1.50 1ds9A17 LEU 108 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.70 1ds9A17 LEU 108 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1ds9A17 SER 109 H -0.01 0.03 -0.17 -0.55 8.46 7.76 1ds9A17 SER 109 HA -0.02 0.21 0.40 -0.75 4.49 4.33 1ds9A17 SER 109 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 1ds9A17 SER 109 HB3 -0.01 -0.09 0.00 -0.04 3.93 3.79 1ds9A17 GLY 110 H -0.01 -0.04 -0.34 -0.55 8.43 7.49 1ds9A17 GLY 110 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1ds9A17 GLY 110 HA3 -0.01 -0.01 0.19 -0.51 4.01 3.67 1ds9A17 ILE 111 H -0.02 0.50 -0.17 -0.55 8.25 8.01 1ds9A17 ILE 111 HA -0.02 0.03 0.23 -0.75 4.18 3.66 1ds9A17 ILE 111 HB -0.04 0.05 -0.12 -0.04 1.89 1.74 1ds9A17 ILE 111 HG12 -0.03 -0.11 -0.18 -0.04 1.49 1.13 1ds9A17 ILE 111 HG13 -0.03 -0.05 -0.00 -0.04 1.21 1.09 1ds9A17 ILE 111 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.67 1ds9A17 ILE 111 HD13 -0.06 0.01 -0.31 -0.04 0.88 0.48 1ds9A17 GLU 112 H -0.03 0.25 -0.60 -0.55 8.60 7.67 1ds9A17 GLU 112 HA -0.04 0.10 0.37 -0.75 4.29 3.96 1ds9A17 GLU 112 HB2 -0.03 0.06 0.11 -0.04 2.09 2.18 1ds9A17 GLU 112 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 1ds9A17 GLU 112 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 1ds9A17 GLU 112 HG3 -0.04 0.13 0.15 -0.04 2.34 2.54 1ds9A17 LYS 113 H -0.02 0.45 -0.15 -0.55 8.42 8.14 1ds9A17 LYS 113 HA -0.02 0.12 0.42 -0.75 4.32 4.09 1ds9A17 LYS 113 HB2 -0.02 -0.11 0.04 -0.04 1.87 1.73 1ds9A17 LYS 113 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.75 1ds9A17 LYS 113 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1ds9A17 LYS 113 HG3 -0.02 0.11 0.00 -0.04 1.46 1.52 1ds9A17 LYS 113 HD2 -0.02 -0.18 -0.09 -0.04 1.69 1.36 1ds9A17 LYS 113 HD3 -0.02 0.15 -0.09 -0.04 1.68 1.67 1ds9A17 LYS 113 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.79 1ds9A17 LYS 113 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1ds9A17 LEU 114 H -0.02 0.38 -0.01 -0.55 8.37 8.18 1ds9A17 LEU 114 HA -0.03 0.07 0.26 -0.75 4.35 3.90 1ds9A17 LEU 114 HB2 -0.02 -0.01 -0.09 -0.04 1.64 1.49 1ds9A17 LEU 114 HB3 -0.02 -0.13 0.00 -0.04 1.64 1.45 1ds9A17 LEU 114 HG -0.02 0.08 0.05 -0.04 1.64 1.71 1ds9A17 LEU 114 HD13 -0.01 0.01 -0.31 -0.04 0.93 0.58 1ds9A17 LEU 114 HD23 -0.01 -0.08 -0.37 -0.04 0.89 0.38 1ds9A17 VAL 115 H -0.03 0.36 -0.50 -0.55 8.24 7.52 1ds9A17 VAL 115 HA -0.02 0.00 0.39 -0.75 4.13 3.74 1ds9A17 VAL 115 HB -0.04 -0.08 0.05 -0.04 2.12 2.00 1ds9A17 VAL 115 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 1ds9A17 VAL 115 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 1ds9A17 ASN 116 H -0.03 0.27 -0.31 -0.55 8.53 7.92 1ds9A17 ASN 116 HA -0.03 -0.11 0.37 -0.75 4.76 4.23 1ds9A17 ASN 116 HB2 -0.03 0.05 0.20 -0.04 2.88 3.07 1ds9A17 ASN 116 HB3 -0.02 0.06 0.17 -0.04 2.79 2.96 1ds9A17 ASN 116 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.94 1ds9A17 ASN 116 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.64 1ds9A17 LEU 117 H -0.02 0.15 -0.83 -0.55 8.37 7.12 1ds9A17 LEU 117 HA -0.02 0.06 0.27 -0.75 4.35 3.91 1ds9A17 LEU 117 HB2 -0.02 0.11 0.04 -0.04 1.64 1.72 1ds9A17 LEU 117 HB3 -0.01 -0.06 -0.15 -0.04 1.64 1.37 1ds9A17 LEU 117 HG -0.03 -0.19 0.13 -0.04 1.64 1.51 1ds9A17 LEU 117 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1ds9A17 LEU 117 HD23 -0.05 -0.12 -0.44 -0.04 0.89 0.24 1ds9A17 ARG 118 H -0.01 0.14 0.20 -0.55 8.46 8.24 1ds9A17 ARG 118 HA 0.01 0.06 0.64 -0.75 4.34 4.29 1ds9A17 ARG 118 HB2 0.01 0.03 0.38 -0.04 1.90 2.28 1ds9A17 ARG 118 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 1ds9A17 ARG 118 HG2 -0.00 0.07 0.07 -0.04 1.67 1.76 1ds9A17 ARG 118 HG3 -0.00 -0.01 0.11 -0.04 1.67 1.73 1ds9A17 ARG 118 HD2 0.01 -0.02 0.08 -0.04 3.22 3.24 1ds9A17 ARG 118 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1ds9A17 VAL 119 H 0.04 0.49 0.33 -0.55 8.24 8.54 1ds9A17 VAL 119 HA 0.06 0.39 1.11 -0.75 4.13 4.94 1ds9A17 VAL 119 HB 0.12 -0.03 -0.00 -0.04 2.12 2.16 1ds9A17 VAL 119 HG13 0.17 0.01 0.11 -0.04 0.97 1.22 1ds9A17 VAL 119 HG23 0.30 -0.02 -0.11 -0.04 0.95 1.08 1ds9A17 LEU 120 H 0.05 0.48 0.23 -0.55 8.37 8.58 1ds9A17 LEU 120 HA 0.20 0.29 0.99 -0.75 4.35 5.08 1ds9A17 LEU 120 HB2 0.01 -0.02 0.06 -0.04 1.64 1.66 1ds9A17 LEU 120 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.56 1ds9A17 LEU 120 HG 0.03 0.12 -0.53 -0.04 1.64 1.22 1ds9A17 LEU 120 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.70 1ds9A17 LEU 120 HD23 0.00 -0.06 -0.15 -0.04 0.89 0.64 1ds9A17 TYR 121 H 0.35 0.59 0.35 -0.55 8.29 9.03 1ds9A17 TYR 121 HA 0.05 0.05 1.06 -0.75 4.56 4.97 1ds9A17 TYR 121 HB2 0.23 -0.04 0.21 -0.04 3.06 3.42 1ds9A17 TYR 121 HB3 0.05 -0.03 0.00 -0.04 2.98 2.96 1ds9A17 TYR 121 HD2 0.12 -0.03 -0.27 -0.04 7.15 6.93 1ds9A17 TYR 121 HE2 0.03 0.01 -0.10 -0.04 6.85 6.74 1ds9A17 MET 122 H -0.02 0.56 0.24 -0.55 8.47 8.69 1ds9A17 MET 122 HA 0.05 0.53 1.01 -0.75 4.52 5.35 1ds9A17 MET 122 HB2 -0.01 0.04 0.30 -0.04 2.15 2.45 1ds9A17 MET 122 HB3 0.00 -0.09 0.15 -0.04 2.03 2.05 1ds9A17 MET 122 HG2 0.01 -0.06 -0.10 -0.04 2.63 2.44 1ds9A17 MET 122 HG3 0.05 0.18 -0.42 -0.04 2.56 2.33 1ds9A17 MET 122 HE3 -0.01 0.01 -0.13 -0.04 2.10 1.92 1ds9A17 SER 123 H 0.03 0.22 0.07 -0.55 8.46 8.23 1ds9A17 SER 123 HA -0.05 -0.16 0.63 -0.75 4.49 4.16 1ds9A17 SER 123 HB2 -0.02 0.09 0.19 -0.04 3.95 4.17 1ds9A17 SER 123 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 1ds9A17 ASN 124 H -0.08 0.18 -0.17 -0.55 8.53 7.91 1ds9A17 ASN 124 HA -0.29 0.10 0.59 -0.75 4.76 4.41 1ds9A17 ASN 124 HB2 -0.28 -0.06 -0.52 -0.04 2.88 1.98 1ds9A17 ASN 124 HB3 -1.47 -0.15 0.22 -0.04 2.79 1.35 1ds9A17 ASN 124 HD21 -0.42 -0.05 0.10 -0.04 7.03 6.62 1ds9A17 ASN 124 HD22 -0.17 -0.06 0.10 -0.04 7.74 7.57 1ds9A17 ASN 125 H -0.08 0.23 0.17 -0.55 8.53 8.30 1ds9A17 ASN 125 HA -0.02 0.21 0.93 -0.75 4.76 5.13 1ds9A17 ASN 125 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 1ds9A17 ASN 125 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 1ds9A17 ASN 125 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.87 1ds9A17 ASN 125 HD22 0.04 -0.11 -0.06 -0.04 7.74 7.57 1ds9A17 LYS 126 H 0.03 0.67 0.49 -0.55 8.42 9.06 1ds9A17 LYS 126 HA 0.03 0.10 1.01 -0.75 4.32 4.71 1ds9A17 LYS 126 HB2 0.10 0.09 0.05 -0.04 1.87 2.08 1ds9A17 LYS 126 HB3 0.06 -0.15 0.32 -0.04 1.79 1.98 1ds9A17 LYS 126 HG2 0.07 -0.02 -0.02 -0.04 1.46 1.45 1ds9A17 LYS 126 HG3 0.05 -0.04 0.01 -0.04 1.46 1.44 1ds9A17 LYS 126 HD2 0.16 0.05 -0.09 -0.04 1.69 1.77 1ds9A17 LYS 126 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.70 1ds9A17 LYS 126 HE2 0.05 -0.08 0.03 -0.04 2.99 2.95 1ds9A17 LYS 126 HE3 0.02 0.17 -0.02 -0.04 2.99 3.12 1ds9A17 ILE 127 H 0.04 0.20 0.16 -0.55 8.25 8.10 1ds9A17 ILE 127 HA 0.03 0.21 0.75 -0.75 4.18 4.41 1ds9A17 ILE 127 HB 0.01 -0.08 -0.00 -0.04 1.89 1.77 1ds9A17 ILE 127 HG12 0.01 0.45 -0.08 -0.04 1.49 1.82 1ds9A17 ILE 127 HG13 0.01 -0.17 -0.68 -0.04 1.21 0.33 1ds9A17 ILE 127 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.83 1ds9A17 ILE 127 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 1ds9A17 THR 128 H 0.04 0.24 0.09 -0.55 8.28 8.09 1ds9A17 THR 128 HA 0.10 0.17 0.78 -0.75 4.39 4.68 1ds9A17 THR 128 HB 0.07 0.06 0.14 -0.04 4.32 4.55 1ds9A17 THR 128 HG23 0.05 -0.03 -0.27 -0.04 1.22 0.93 1ds9A17 ASN 129 H 0.04 0.16 -0.14 -0.55 8.53 8.04 1ds9A17 ASN 129 HA 0.07 0.28 0.92 -0.75 4.76 5.28 1ds9A17 ASN 129 HB2 0.01 0.03 0.14 -0.04 2.88 3.01 1ds9A17 ASN 129 HB3 0.01 -0.15 0.23 -0.04 2.79 2.83 1ds9A17 ASN 129 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 1ds9A17 ASN 129 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 1ds9A17 TRP 130 H 0.24 0.33 -0.29 -0.55 7.97 7.70 1ds9A17 TRP 130 HA -0.03 0.04 0.25 -0.75 4.62 4.13 1ds9A17 TRP 130 HB2 -0.04 0.03 0.04 -0.04 3.23 3.22 1ds9A17 TRP 130 HB3 -0.06 0.07 -0.07 -0.04 3.23 3.13 1ds9A17 TRP 130 HD1 -0.02 -0.02 -0.05 -0.04 7.22 7.09 1ds9A17 TRP 130 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 1ds9A17 TRP 130 HE3 -0.09 -0.01 -0.29 -0.04 7.59 7.15 1ds9A17 TRP 130 HZ2 -0.49 0.03 -0.05 -0.04 7.44 6.90 1ds9A17 TRP 130 HZ3 -0.11 0.03 -0.07 -0.04 7.13 6.94 1ds9A17 TRP 130 HH2 -0.19 0.06 -0.06 -0.04 7.19 6.97 1ds9A17 GLY 131 H 0.21 0.08 -0.25 -0.55 8.43 7.92 1ds9A17 GLY 131 HA2 0.19 0.11 0.30 -0.51 4.01 4.10 1ds9A17 GLY 131 HA3 0.09 0.02 0.24 -0.51 4.01 3.86 1ds9A17 GLU 132 H 0.01 0.05 -0.26 -0.55 8.60 7.86 1ds9A17 GLU 132 HA -0.03 0.25 0.93 -0.75 4.29 4.68 1ds9A17 GLU 132 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 1ds9A17 GLU 132 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 1ds9A17 GLU 132 HG2 0.00 0.13 -0.19 -0.04 2.34 2.24 1ds9A17 GLU 132 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 1ds9A17 ILE 133 H -0.07 0.29 0.12 -0.55 8.25 8.04 1ds9A17 ILE 133 HA -0.12 0.00 0.22 -0.75 4.18 3.53 1ds9A17 ILE 133 HB -0.17 0.02 -0.22 -0.04 1.89 1.48 1ds9A17 ILE 133 HG12 -0.04 0.03 0.17 -0.04 1.49 1.61 1ds9A17 ILE 133 HG13 -0.04 -0.20 -0.04 -0.04 1.21 0.89 1ds9A17 ILE 133 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.56 1ds9A17 ILE 133 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.68 1ds9A17 ASP 134 H -0.39 0.32 -0.41 -0.55 8.40 7.38 1ds9A17 ASP 134 HA -0.85 -0.01 0.24 -0.75 4.63 3.26 1ds9A17 ASP 134 HB2 -1.45 -0.00 -0.04 -0.04 2.71 1.17 1ds9A17 ASP 134 HB3 -2.00 -0.04 0.07 -0.04 2.70 0.69 1ds9A17 LYS 135 H -0.21 0.22 -0.26 -0.55 8.42 7.62 1ds9A17 LYS 135 HA -0.12 0.18 0.82 -0.75 4.32 4.45 1ds9A17 LYS 135 HB2 -0.05 -0.00 -0.01 -0.04 1.87 1.77 1ds9A17 LYS 135 HB3 -0.07 0.03 -0.02 -0.04 1.79 1.69 1ds9A17 LYS 135 HG2 -0.08 0.06 0.16 -0.04 1.46 1.56 1ds9A17 LYS 135 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1ds9A17 LYS 135 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1ds9A17 LYS 135 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 1ds9A17 LYS 135 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1ds9A17 LYS 135 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1ds9A17 LEU 136 H -0.10 0.46 0.12 -0.55 8.37 8.30 1ds9A17 LEU 136 HA -0.05 0.03 0.32 -0.75 4.35 3.89 1ds9A17 LEU 136 HB2 -0.07 0.11 -0.20 -0.04 1.64 1.43 1ds9A17 LEU 136 HB3 -0.05 -0.01 -0.09 -0.04 1.64 1.44 1ds9A17 LEU 136 HG -0.04 0.03 0.04 -0.04 1.64 1.63 1ds9A17 LEU 136 HD13 -0.04 0.06 0.08 -0.04 0.93 0.99 1ds9A17 LEU 136 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.72 1ds9A17 ALA 137 H -0.13 0.36 -0.82 -0.55 8.40 7.26 1ds9A17 ALA 137 HA -0.07 0.07 0.34 -0.75 4.34 3.93 1ds9A17 ALA 137 HB3 -0.13 -0.02 -0.02 -0.04 1.41 1.19 1ds9A17 ALA 138 H -0.06 0.37 -0.65 -0.55 8.40 7.52 1ds9A17 ALA 138 HA -0.04 -0.02 0.25 -0.75 4.34 3.78 1ds9A17 ALA 138 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 1ds9A17 LEU 139 H -0.07 0.42 -0.31 -0.55 8.37 7.86 1ds9A17 LEU 139 HA -0.07 0.10 0.35 -0.75 4.35 3.98 1ds9A17 LEU 139 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.66 1ds9A17 LEU 139 HB3 -0.11 0.14 0.28 -0.04 1.64 1.90 1ds9A17 LEU 139 HG -0.00 0.04 -0.37 -0.04 1.64 1.27 1ds9A17 LEU 139 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.76 1ds9A17 LEU 139 HD23 -0.04 -0.05 0.05 -0.04 0.89 0.81 1ds9A17 ASP 140 H -0.03 0.04 -0.35 -0.55 8.40 7.52 1ds9A17 ASP 140 HA 0.01 0.25 0.71 -0.75 4.63 4.83 1ds9A17 ASP 140 HB2 0.00 0.05 0.19 -0.04 2.71 2.91 1ds9A17 ASP 140 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1ds9A17 LYS 141 H -0.02 0.39 -0.49 -0.55 8.42 7.75 1ds9A17 LYS 141 HA -0.01 -0.06 0.62 -0.75 4.32 4.13 1ds9A17 LYS 141 HB2 -0.01 0.04 -0.26 -0.04 1.87 1.60 1ds9A17 LYS 141 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.72 1ds9A17 LYS 141 HG2 -0.01 0.08 -0.12 -0.04 1.46 1.37 1ds9A17 LYS 141 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.45 1ds9A17 LYS 141 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1ds9A17 LYS 141 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1ds9A17 LYS 141 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1ds9A17 LYS 141 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 1ds9A17 LEU 142 H -0.03 0.48 0.19 -0.55 8.37 8.47 1ds9A17 LEU 142 HA -0.02 0.16 0.32 -0.75 4.35 4.05 1ds9A17 LEU 142 HB2 -0.04 -0.05 0.09 -0.04 1.64 1.60 1ds9A17 LEU 142 HB3 -0.04 -0.08 -0.09 -0.04 1.64 1.39 1ds9A17 LEU 142 HG -0.05 0.02 0.08 -0.04 1.64 1.66 1ds9A17 LEU 142 HD13 -0.09 -0.08 -0.18 -0.04 0.93 0.54 1ds9A17 LEU 142 HD23 -0.04 -0.05 -0.16 -0.04 0.89 0.59 1ds9A17 GLU 143 H -0.01 0.25 0.15 -0.55 8.60 8.45 1ds9A17 GLU 143 HA -0.00 -0.05 0.47 -0.75 4.29 3.96 1ds9A17 GLU 143 HB2 0.00 0.26 0.39 -0.04 2.09 2.70 1ds9A17 GLU 143 HB3 0.01 -0.10 0.16 -0.04 1.99 2.02 1ds9A17 GLU 143 HG2 0.00 0.07 0.01 -0.04 2.34 2.37 1ds9A17 GLU 143 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 1ds9A17 ASP 144 H 0.01 0.74 0.30 -0.55 8.40 8.90 1ds9A17 ASP 144 HA -0.02 0.19 1.11 -0.75 4.63 5.16 1ds9A17 ASP 144 HB2 0.03 -0.03 0.00 -0.04 2.71 2.67 1ds9A17 ASP 144 HB3 0.05 -0.07 0.20 -0.04 2.70 2.84 1ds9A17 LEU 145 H -0.08 0.56 0.40 -0.55 8.37 8.71 1ds9A17 LEU 145 HA -0.11 0.24 0.82 -0.75 4.35 4.55 1ds9A17 LEU 145 HB2 -0.06 -0.07 -0.03 -0.04 1.64 1.44 1ds9A17 LEU 145 HB3 -0.04 0.25 -0.21 -0.04 1.64 1.59 1ds9A17 LEU 145 HG -0.06 -0.20 0.00 -0.04 1.64 1.34 1ds9A17 LEU 145 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.69 1ds9A17 LEU 145 HD23 -0.04 0.10 -0.27 -0.04 0.89 0.64 1ds9A17 LEU 146 H -0.23 0.56 0.34 -0.55 8.37 8.49 1ds9A17 LEU 146 HA -0.18 0.06 1.01 -0.75 4.35 4.48 1ds9A17 LEU 146 HB2 -0.67 0.06 0.06 -0.04 1.64 1.05 1ds9A17 LEU 146 HB3 -0.39 -0.17 0.27 -0.04 1.64 1.31 1ds9A17 LEU 146 HG -0.11 0.00 -0.35 -0.04 1.64 1.14 1ds9A17 LEU 146 HD13 -0.13 0.00 0.02 -0.04 0.93 0.78 1ds9A17 LEU 146 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1ds9A17 LEU 147 H -0.11 0.17 0.09 -0.55 8.37 7.98 1ds9A17 LEU 147 HA -0.04 0.45 1.04 -0.75 4.35 5.04 1ds9A17 LEU 147 HB2 0.02 0.01 0.16 -0.04 1.64 1.79 1ds9A17 LEU 147 HB3 0.16 -0.08 0.03 -0.04 1.64 1.71 1ds9A17 LEU 147 HG -0.02 -0.03 -0.80 -0.04 1.64 0.75 1ds9A17 LEU 147 HD13 0.03 0.03 -0.17 -0.04 0.93 0.78 1ds9A17 LEU 147 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1ds9A17 ALA 148 H -0.07 0.58 0.16 -0.55 8.40 8.52 1ds9A17 ALA 148 HA -0.17 0.13 0.78 -0.75 4.34 4.33 1ds9A17 ALA 148 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.35 1ds9A17 GLY 149 H -0.07 0.04 -0.14 -0.55 8.43 7.72 1ds9A17 GLY 149 HA2 -0.05 -0.05 0.36 -0.51 4.01 3.75 1ds9A17 GLY 149 HA3 -0.10 0.52 0.67 -0.51 4.01 4.59 1ds9A17 ASN 150 H 0.01 0.19 0.16 -0.55 8.53 8.34 1ds9A17 ASN 150 HA -0.00 0.26 0.51 -0.75 4.76 4.77 1ds9A17 ASN 150 HB2 0.05 -0.15 0.14 -0.04 2.88 2.87 1ds9A17 ASN 150 HB3 0.00 0.30 0.22 -0.04 2.79 3.27 1ds9A17 ASN 150 HD21 0.04 0.18 -0.17 -0.04 7.03 7.03 1ds9A17 ASN 150 HD22 0.18 0.04 -0.14 -0.04 7.74 7.79 1ds9A17 PRO 151 HA 0.08 0.11 0.42 -0.51 4.44 4.53 1ds9A17 PRO 151 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 1ds9A17 PRO 151 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 1ds9A17 PRO 151 HG2 0.06 0.17 -0.10 -0.04 2.03 2.12 1ds9A17 PRO 151 HG3 0.05 0.07 0.02 -0.04 2.03 2.13 1ds9A17 PRO 151 HD2 0.04 0.01 0.41 -0.04 3.68 4.10 1ds9A17 PRO 151 HD3 0.04 0.22 0.23 -0.04 3.65 4.09 1ds9A17 LEU 152 H 0.10 0.33 0.08 -0.55 8.37 8.33 1ds9A17 LEU 152 HA 0.25 -0.00 0.36 -0.75 4.35 4.21 1ds9A17 LEU 152 HB2 0.08 0.07 0.13 -0.04 1.64 1.87 1ds9A17 LEU 152 HB3 0.07 0.06 -0.06 -0.04 1.64 1.67 1ds9A17 LEU 152 HG 0.09 -0.06 -0.41 -0.04 1.64 1.22 1ds9A17 LEU 152 HD13 -0.07 -0.01 -0.25 -0.04 0.93 0.56 1ds9A17 LEU 152 HD23 0.14 0.01 -0.24 -0.04 0.89 0.76 1ds9A17 TYR 153 H 0.23 0.13 -0.14 -0.55 8.29 7.96 1ds9A17 TYR 153 HA 0.31 0.08 0.31 -0.75 4.56 4.51 1ds9A17 TYR 153 HB2 0.03 -0.01 0.03 -0.04 3.06 3.07 1ds9A17 TYR 153 HB3 0.06 0.02 -0.06 -0.04 2.98 2.96 1ds9A17 TYR 153 HD2 0.06 -0.07 -0.07 -0.04 7.15 7.03 1ds9A17 TYR 153 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 1ds9A17 ASN 154 H 0.22 0.34 -0.26 -0.55 8.53 8.29 1ds9A17 ASN 154 HA 0.15 -0.10 0.32 -0.75 4.76 4.39 1ds9A17 ASN 154 HB2 0.10 0.12 0.18 -0.04 2.88 3.23 1ds9A17 ASN 154 HB3 0.08 -0.03 0.05 -0.04 2.79 2.85 1ds9A17 ASN 154 HD21 0.05 -0.11 0.11 -0.04 7.03 7.04 1ds9A17 ASN 154 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 1ds9A17 ASP 155 H 0.21 0.36 -0.61 -0.55 8.40 7.81 1ds9A17 ASP 155 HA 0.07 -0.02 0.44 -0.75 4.63 4.37 1ds9A17 ASP 155 HB2 0.11 0.05 0.17 -0.04 2.71 3.00 1ds9A17 ASP 155 HB3 0.17 0.08 0.23 -0.04 2.70 3.15 1ds9A17 TYR 156 H 0.35 0.39 -0.05 -0.55 8.29 8.44 1ds9A17 TYR 156 HA -0.11 -0.00 0.37 -0.75 4.56 4.07 1ds9A17 TYR 156 HB2 0.45 -0.01 0.12 -0.04 3.06 3.58 1ds9A17 TYR 156 HB3 0.31 -0.05 0.10 -0.04 2.98 3.30 1ds9A17 TYR 156 HD2 0.29 0.02 0.00 -0.04 7.15 7.42 1ds9A17 TYR 156 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 1ds9A17 LYS 157 H 0.34 0.50 -0.21 -0.55 8.42 8.49 1ds9A17 LYS 157 HA 0.10 0.15 0.35 -0.75 4.32 4.17 1ds9A17 LYS 157 HB2 0.04 0.08 -0.41 -0.04 1.87 1.53 1ds9A17 LYS 157 HB3 0.03 -0.53 0.20 -0.04 1.79 1.44 1ds9A17 LYS 157 HG2 0.04 -0.10 0.10 -0.04 1.46 1.45 1ds9A17 LYS 157 HG3 0.08 0.26 0.30 -0.04 1.46 2.06 1ds9A17 LYS 157 HD2 0.00 -0.10 -0.15 -0.04 1.69 1.41 1ds9A17 LYS 157 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1ds9A17 LYS 157 HE2 0.07 0.05 0.15 -0.04 2.99 3.23 1ds9A17 LYS 157 HE3 0.21 0.03 0.08 -0.04 2.99 3.27 1ds9A17 GLU 158 H 0.09 0.38 0.16 -0.55 8.60 8.68 1ds9A17 GLU 158 HA 0.05 0.03 0.33 -0.75 4.29 3.94 1ds9A17 GLU 158 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1ds9A17 GLU 158 HB3 0.04 0.05 0.18 -0.04 1.99 2.21 1ds9A17 GLU 158 HG2 0.02 0.09 0.06 -0.04 2.34 2.47 1ds9A17 GLU 158 HG3 0.03 -0.21 0.09 -0.04 2.34 2.21 1ds9A17 ASN 159 H 0.02 0.07 -0.28 -0.55 8.53 7.79 1ds9A17 ASN 159 HA -0.02 0.19 0.86 -0.75 4.76 5.05 1ds9A17 ASN 159 HB2 -0.01 -0.02 -0.12 -0.04 2.88 2.68 1ds9A17 ASN 159 HB3 -0.00 0.03 0.06 -0.04 2.79 2.83 1ds9A17 ASN 159 HD21 -0.01 -0.02 0.24 -0.04 7.03 7.20 1ds9A17 ASN 159 HD22 -0.02 0.03 0.07 -0.04 7.74 7.79 1ds9A17 ASN 160 H 0.02 0.23 -0.09 -0.55 8.53 8.15 1ds9A17 ASN 160 HA -0.02 0.26 0.94 -0.75 4.76 5.19 1ds9A17 ASN 160 HB2 0.01 -0.11 0.04 -0.04 2.88 2.78 1ds9A17 ASN 160 HB3 -0.01 0.09 -0.00 -0.04 2.79 2.82 1ds9A17 ASN 160 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1ds9A17 ASN 160 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 1ds9A17 ALA 161 H 0.01 0.31 0.20 -0.55 8.40 8.38 1ds9A17 ALA 161 HA -0.41 0.22 0.78 -0.75 4.34 4.17 1ds9A17 ALA 161 HB3 -0.66 0.07 -0.09 -0.04 1.41 0.69 1ds9A17 THR 162 H 0.13 0.16 -0.00 -0.55 8.28 8.02 1ds9A17 THR 162 HA 0.63 0.11 0.39 -0.75 4.39 4.76 1ds9A17 THR 162 HB -0.00 0.03 -0.02 -0.04 4.32 4.28 1ds9A17 THR 162 HG23 -0.40 0.02 0.11 -0.04 1.22 0.91 1ds9A17 SER 163 H 0.02 0.07 -0.51 -0.55 8.46 7.50 1ds9A17 SER 163 HA 0.03 0.10 0.35 -0.75 4.49 4.21 1ds9A17 SER 163 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 1ds9A17 SER 163 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.86 1ds9A17 GLU 164 H -0.08 0.10 -0.49 -0.55 8.60 7.59 1ds9A17 GLU 164 HA -0.06 0.02 0.35 -0.75 4.29 3.85 1ds9A17 GLU 164 HB2 -0.41 0.11 0.09 -0.04 2.09 1.84 1ds9A17 GLU 164 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.82 1ds9A17 GLU 164 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.20 1ds9A17 GLU 164 HG3 -0.18 0.09 0.26 -0.04 2.34 2.46 1ds9A17 TYR 165 H 0.01 0.46 -0.29 -0.55 8.29 7.92 1ds9A17 TYR 165 HA 0.03 0.04 0.38 -0.75 4.56 4.25 1ds9A17 TYR 165 HB2 0.14 0.10 0.23 -0.04 3.06 3.49 1ds9A17 TYR 165 HB3 0.09 0.07 -0.00 -0.04 2.98 3.10 1ds9A17 TYR 165 HD2 0.10 -0.01 -0.12 -0.04 7.15 7.08 1ds9A17 TYR 165 HE2 -0.09 -0.03 -0.07 -0.04 6.85 6.62 1ds9A17 ARG 166 H 0.16 0.52 -0.06 -0.55 8.46 8.53 1ds9A17 ARG 166 HA 0.08 0.08 0.39 -0.75 4.34 4.13 1ds9A17 ARG 166 HB2 0.06 0.13 0.11 -0.04 1.90 2.15 1ds9A17 ARG 166 HB3 0.04 -0.02 0.14 -0.04 1.80 1.93 1ds9A17 ARG 166 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 1ds9A17 ARG 166 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.56 1ds9A17 ARG 166 HD2 0.01 -0.10 -0.02 -0.04 3.22 3.07 1ds9A17 ARG 166 HD3 0.02 0.07 -0.29 -0.04 3.22 2.98 1ds9A17 ILE 167 H 0.03 0.65 -0.06 -0.55 8.25 8.32 1ds9A17 ILE 167 HA 0.02 -0.04 0.41 -0.75 4.18 3.82 1ds9A17 ILE 167 HB -0.00 0.13 0.09 -0.04 1.89 2.06 1ds9A17 ILE 167 HG12 0.00 -0.10 -0.27 -0.04 1.49 1.08 1ds9A17 ILE 167 HG13 0.01 -0.08 0.06 -0.04 1.21 1.15 1ds9A17 ILE 167 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1ds9A17 ILE 167 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 1ds9A17 GLU 168 H 0.03 0.53 -0.39 -0.55 8.60 8.22 1ds9A17 GLU 168 HA 0.02 -0.02 0.44 -0.75 4.29 3.97 1ds9A17 GLU 168 HB2 0.04 0.15 0.24 -0.04 2.09 2.47 1ds9A17 GLU 168 HB3 0.04 -0.07 0.00 -0.04 1.99 1.93 1ds9A17 GLU 168 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1ds9A17 GLU 168 HG3 -0.03 0.06 0.07 -0.04 2.34 2.40 1ds9A17 VAL 169 H 0.07 0.49 -0.26 -0.55 8.24 7.99 1ds9A17 VAL 169 HA 0.05 0.01 0.34 -0.75 4.13 3.77 1ds9A17 VAL 169 HB 0.05 0.11 0.24 -0.04 2.12 2.47 1ds9A17 VAL 169 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.72 1ds9A17 VAL 169 HG23 0.09 -0.04 -0.05 -0.04 0.95 0.90 1ds9A17 VAL 170 H 0.03 0.46 -0.04 -0.55 8.24 8.13 1ds9A17 VAL 170 HA 0.02 0.07 0.41 -0.75 4.13 3.87 1ds9A17 VAL 170 HB 0.02 -0.08 0.09 -0.04 2.12 2.11 1ds9A17 VAL 170 HG13 0.01 0.02 0.09 -0.04 0.97 1.05 1ds9A17 VAL 170 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1ds9A17 LYS 171 H 0.02 0.40 -0.29 -0.55 8.42 8.00 1ds9A17 LYS 171 HA 0.01 0.01 0.40 -0.75 4.32 3.99 1ds9A17 LYS 171 HB2 0.01 0.11 0.23 -0.04 1.87 2.18 1ds9A17 LYS 171 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1ds9A17 LYS 171 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1ds9A17 LYS 171 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.26 1ds9A17 LYS 171 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1ds9A17 LYS 171 HD3 0.00 0.22 -0.10 -0.04 1.68 1.76 1ds9A17 LYS 171 HE2 0.00 -0.08 -0.17 -0.04 2.99 2.71 1ds9A17 LYS 171 HE3 0.01 0.01 -0.14 -0.04 2.99 2.83 1ds9A17 ARG 172 H 0.02 0.48 0.05 -0.55 8.46 8.46 1ds9A17 ARG 172 HA 0.01 0.04 0.49 -0.75 4.34 4.13 1ds9A17 ARG 172 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 1ds9A17 ARG 172 HB3 0.02 0.02 -0.01 -0.04 1.80 1.80 1ds9A17 ARG 172 HG2 0.01 0.02 0.13 -0.04 1.67 1.79 1ds9A17 ARG 172 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1ds9A17 ARG 172 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 1ds9A17 ARG 172 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 1ds9A17 LEU 173 H 0.02 0.11 -0.87 -0.55 8.37 7.08 1ds9A17 LEU 173 HA 0.02 -0.03 0.26 -0.75 4.35 3.84 1ds9A17 LEU 173 HB2 0.01 0.07 0.22 -0.04 1.64 1.90 1ds9A17 LEU 173 HB3 0.01 -0.11 0.13 -0.04 1.64 1.63 1ds9A17 LEU 173 HG 0.01 0.03 -0.24 -0.04 1.64 1.40 1ds9A17 LEU 173 HD13 0.02 -0.07 -0.18 -0.04 0.93 0.65 1ds9A17 LEU 173 HD23 0.01 -0.07 0.00 -0.04 0.89 0.79 1ds9A17 PRO 174 HA 0.01 0.07 0.66 -0.51 4.44 4.67 1ds9A17 PRO 174 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 1ds9A17 PRO 174 HB3 0.01 0.00 0.15 -0.04 2.02 2.13 1ds9A17 PRO 174 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 1ds9A17 PRO 174 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1ds9A17 PRO 174 HD2 0.01 -0.02 0.02 -0.04 3.68 3.65 1ds9A17 PRO 174 HD3 0.02 0.13 -0.29 -0.04 3.65 3.47 1ds9A17 ASN 175 H 0.00 0.06 0.05 -0.55 8.53 8.11 1ds9A17 ASN 175 HA 0.00 0.16 0.88 -0.75 4.76 5.05 1ds9A17 ASN 175 HB2 -0.00 -0.04 0.22 -0.04 2.88 3.02 1ds9A17 ASN 175 HB3 -0.00 0.13 0.06 -0.04 2.79 2.93 1ds9A17 ASN 175 HD21 0.00 0.03 0.10 -0.04 7.03 7.11 1ds9A17 ASN 175 HD22 0.00 -0.08 0.02 -0.04 7.74 7.65 1ds9A17 LEU 176 H 0.00 -0.13 0.00 -0.55 8.37 7.70 1ds9A17 LEU 176 HA -0.00 0.06 -0.01 -0.75 4.35 3.65 1ds9A17 LEU 176 HB2 0.00 -0.04 -0.13 -0.04 1.64 1.43 1ds9A17 LEU 176 HB3 -0.00 -0.15 -0.56 -0.04 1.64 0.89 1ds9A17 LEU 176 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1ds9A17 LEU 176 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1ds9A17 LEU 176 HD23 0.01 -0.06 -0.21 -0.04 0.89 0.58 1ds9A17 LYS 177 H 0.00 0.32 0.39 -0.55 8.42 8.58 1ds9A17 LYS 177 HA 0.01 0.22 0.90 -0.75 4.32 4.70 1ds9A17 LYS 177 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 1ds9A17 LYS 177 HB3 0.01 -0.11 -0.02 -0.04 1.79 1.63 1ds9A17 LYS 177 HG2 0.01 -0.11 0.03 -0.04 1.46 1.35 1ds9A17 LYS 177 HG3 0.01 0.18 0.01 -0.04 1.46 1.62 1ds9A17 LYS 177 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.55 1ds9A17 LYS 177 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1ds9A17 LYS 177 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1ds9A17 LYS 177 HE3 0.01 0.25 -0.06 -0.04 2.99 3.15 1ds9A17 LYS 178 H -0.00 0.66 0.32 -0.55 8.42 8.85 1ds9A17 LYS 178 HA -0.00 0.16 0.92 -0.75 4.32 4.63 1ds9A17 LYS 178 HB2 -0.00 0.06 0.21 -0.04 1.87 2.10 1ds9A17 LYS 178 HB3 -0.03 -0.17 0.27 -0.04 1.79 1.83 1ds9A17 LYS 178 HG2 0.00 0.15 -0.15 -0.04 1.46 1.42 1ds9A17 LYS 178 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 1ds9A17 LYS 178 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1ds9A17 LYS 178 HD3 -0.02 -0.16 0.02 -0.04 1.68 1.48 1ds9A17 LYS 178 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ds9A17 LYS 178 HE3 0.00 0.19 0.06 -0.04 2.99 3.20 1ds9A17 LEU 179 H 0.00 0.26 -0.22 -0.55 8.37 7.87 1ds9A17 LEU 179 HA -0.03 0.16 0.65 -0.75 4.35 4.37 1ds9A17 LEU 179 HB2 0.01 0.13 -0.03 -0.04 1.64 1.70 1ds9A17 LEU 179 HB3 0.04 -0.02 0.07 -0.04 1.64 1.68 1ds9A17 LEU 179 HG -0.01 -0.08 -0.09 -0.04 1.64 1.42 1ds9A17 LEU 179 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.77 1ds9A17 LEU 179 HD23 0.05 0.00 -0.05 -0.04 0.89 0.84 1ds9A17 ASP 180 H -0.06 0.59 0.18 -0.55 8.40 8.57 1ds9A17 ASP 180 HA -0.09 -0.08 0.54 -0.75 4.63 4.25 1ds9A17 ASP 180 HB2 -0.03 -0.02 -0.00 -0.04 2.71 2.62 1ds9A17 ASP 180 HB3 0.01 0.25 0.20 -0.04 2.70 3.13 1ds9A17 GLY 181 H -0.05 0.16 -0.01 -0.55 8.43 7.98 1ds9A17 GLY 181 HA2 -0.01 0.19 0.46 -0.51 4.01 4.14 1ds9A17 GLY 181 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 1ds9A17 MET 182 H -0.06 0.02 -0.55 -0.55 8.47 7.34 1ds9A17 MET 182 HA -0.03 0.02 0.35 -0.75 4.52 4.11 1ds9A17 MET 182 HB2 -0.08 -0.05 0.06 -0.04 2.15 2.04 1ds9A17 MET 182 HB3 -0.07 0.07 -0.04 -0.04 2.03 1.95 1ds9A17 MET 182 HG2 -0.03 0.00 0.06 -0.04 2.63 2.62 1ds9A17 MET 182 HG3 -0.05 -0.03 0.01 -0.04 2.56 2.45 1ds9A17 MET 182 HE3 -0.02 0.00 0.01 -0.04 2.10 2.04 1ds9A17 PRO 183 HA -0.02 0.10 0.43 -0.51 4.44 4.43 1ds9A17 PRO 183 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 1ds9A17 PRO 183 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1ds9A17 PRO 183 HG2 0.00 0.12 -0.16 -0.04 2.03 1.96 1ds9A17 PRO 183 HG3 -0.06 -0.01 -0.00 -0.04 2.03 1.91 1ds9A17 PRO 183 HD2 -0.03 0.29 -0.25 -0.04 3.68 3.65 1ds9A17 PRO 183 HD3 -0.07 0.00 0.02 -0.04 3.65 3.56 1ds9A17 VAL 184 H -0.01 0.56 -0.68 -0.55 8.24 7.55 1ds9A17 VAL 184 HA 0.00 0.03 0.37 -0.75 4.13 3.77 1ds9A17 VAL 184 HB -0.00 -0.16 0.08 -0.04 2.12 2.00 1ds9A17 VAL 184 HG13 -0.00 -0.01 0.12 -0.04 0.97 1.04 1ds9A17 VAL 184 HG23 -0.01 -0.00 0.11 -0.04 0.95 1.01 1ds9A17 ASP 185 H -0.01 0.23 -0.11 -0.55 8.40 7.96 1ds9A17 ASP 185 HA -0.01 0.05 0.28 -0.75 4.63 4.20 1ds9A17 ASP 185 HB2 -0.01 0.13 -0.11 -0.04 2.71 2.68 1ds9A17 ASP 185 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 1ds9A17 VAL 186 H -0.00 0.02 -0.54 -0.55 8.24 7.17 1ds9A17 VAL 186 HA -0.00 -0.02 0.25 -0.75 4.13 3.60 1ds9A17 VAL 186 HB -0.00 -0.02 -0.04 -0.04 2.12 2.01 1ds9A17 VAL 186 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.73 1ds9A17 VAL 186 HG23 -0.00 -0.00 0.10 -0.04 0.95 1.01 1ds9A17 ASP 187 H -0.00 0.61 -0.38 -0.55 8.40 8.08 1ds9A17 ASP 187 HA -0.00 0.19 0.83 -0.75 4.63 4.89 1ds9A17 ASP 187 HB2 -0.00 0.17 0.06 -0.04 2.71 2.90 1ds9A17 ASP 187 HB3 -0.00 0.07 0.06 -0.04 2.70 2.79 1ds9A17 GLU 188 H 0.00 0.18 0.01 -0.55 8.60 8.25 1ds9A17 GLU 188 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 1ds9A17 GLU 188 HB2 0.01 0.11 0.02 -0.04 2.09 2.19 1ds9A17 GLU 188 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1ds9A17 GLU 188 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 1ds9A17 GLU 188 HG3 0.00 0.00 -0.16 -0.04 2.34 2.14 1ds9A17 ARG 189 H 0.00 0.10 -0.73 -0.55 8.46 7.28 1ds9A17 ARG 189 HA 0.00 0.17 0.48 -0.75 4.34 4.24 1ds9A17 ARG 189 HB2 0.00 0.08 -0.04 -0.04 1.90 1.90 1ds9A17 ARG 189 HB3 0.00 0.03 0.09 -0.04 1.80 1.89 1ds9A17 ARG 189 HG2 0.00 -0.14 -0.15 -0.04 1.67 1.34 1ds9A17 ARG 189 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 1ds9A17 ARG 189 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 1ds9A17 ARG 189 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 1ds9A17 GLU 190 H 0.00 0.62 -0.37 -0.55 8.60 8.30 1ds9A17 GLU 190 HA 0.00 0.23 0.92 -0.75 4.29 4.69 1ds9A17 GLU 190 HB2 -0.00 -0.00 0.23 -0.04 2.09 2.28 1ds9A17 GLU 190 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 1ds9A17 GLU 190 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1ds9A17 GLU 190 HG3 -0.00 0.02 -0.31 -0.04 2.34 2.01 1ds9A17 GLN 191 H -0.00 0.48 0.24 -0.55 8.47 8.65 1ds9A17 GLN 191 HA -0.00 0.11 0.48 -0.75 4.36 4.20 1ds9A17 GLN 191 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1ds9A17 GLN 191 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 1ds9A17 GLN 191 HG2 -0.01 0.03 -0.20 -0.04 2.40 2.19 1ds9A17 GLN 191 HG3 -0.01 0.01 0.01 -0.04 2.39 2.37 1ds9A17 GLN 191 HE21 -0.02 0.03 -0.13 -0.04 6.97 6.81 1ds9A17 GLN 191 HE22 -0.02 -0.06 -0.20 -0.04 7.69 7.37 1ds9A17 ALA 192 H 0.00 0.13 0.02 -0.55 8.40 8.01 1ds9A17 ALA 192 HA 0.00 0.09 0.42 -0.75 4.34 4.09 1ds9A17 ALA 192 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 1ds9A17 ASN 193 H 0.00 -0.01 -0.85 -0.55 8.53 7.13 1ds9A17 ASN 193 HA 0.00 0.09 0.38 -0.75 4.76 4.47 1ds9A17 ASN 193 HB2 0.00 -0.08 -0.58 -0.04 2.88 2.18 1ds9A17 ASN 193 HB3 0.00 0.00 -0.11 -0.04 2.79 2.65 1ds9A17 ASN 193 HD21 0.00 -0.06 0.03 -0.04 7.03 6.95 1ds9A17 ASN 193 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1ds9A17 VAL 194 H 0.00 0.45 -0.27 -0.55 8.24 7.87 1ds9A17 VAL 194 HA 0.00 0.05 0.30 -0.75 4.13 3.73 1ds9A17 VAL 194 HB -0.00 0.09 0.11 -0.04 2.12 2.28 1ds9A17 VAL 194 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1ds9A17 VAL 194 HG23 -0.00 -0.05 0.06 -0.04 0.95 0.92 1ds9A17 ALA 195 H 0.00 0.27 -0.47 -0.55 8.40 7.65 1ds9A17 ALA 195 HA 0.00 0.13 0.48 -0.75 4.34 4.20 1ds9A17 ALA 195 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1ds9A17 ARG 196 H 0.00 0.35 -0.31 -0.55 8.46 7.95 1ds9A17 ARG 196 HA 0.01 0.06 0.51 -0.75 4.34 4.16 1ds9A17 ARG 196 HB2 0.00 0.20 0.18 -0.04 1.90 2.25 1ds9A17 ARG 196 HB3 0.00 -0.05 0.02 -0.04 1.80 1.74 1ds9A17 ARG 196 HG2 0.01 0.01 0.09 -0.04 1.67 1.74 1ds9A17 ARG 196 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 1ds9A17 ARG 196 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1ds9A17 ARG 196 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1ds9A17 GLY 197 H 0.00 0.51 -0.20 -0.55 8.43 8.20 1ds9A17 GLY 197 HA2 0.00 0.16 0.81 -0.51 4.01 4.47 1ds9A17 GLY 197 HA3 0.00 -0.08 0.33 -0.51 4.01 3.75 1ds9A17 GLY 198 H 0.00 0.37 -0.59 -0.55 8.43 7.67 1ds9A17 GLY 198 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 1ds9A17 GLY 198 HA3 0.00 0.14 0.24 -0.51 4.01 3.88