============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 4 0.840 2.378 12.931 50.658 -99.200 -91.000 TYR 19 0.840 -22.575 6.564 38.842 -99.200 -91.000 PHE 21 1.000 -23.746 8.876 44.064 -99.200 -91.000 TYR 35 0.840 -10.696 25.972 56.976 -99.200 -91.000 HIS 50 0.900 -22.192 33.034 49.886 -99.200 -91.000 HIS 63 0.900 -12.218 18.118 36.418 -99.200 -91.000 HIS 73 0.900 -21.872 -9.098 28.015 -99.200 -91.000 PHE 79 1.000 -12.004 -13.686 31.679 -99.200 -91.000 PHE 98 1.000 -8.166 -0.868 35.627 -99.200 -91.000 TRP 101 1.040 -14.581 2.312 43.262 -99.200 -91.000 TRP6 101 1.020 -13.799 2.565 45.479 -99.200 -91.000 PHE 107 1.000 -10.674 -1.457 47.240 -99.200 -91.000 TYR 109 0.840 -7.004 -4.602 45.346 -99.200 -91.000 TRP 118 1.040 -12.484 2.241 24.257 -99.200 -91.000 TRP6 118 1.020 -12.141 2.219 26.594 -99.200 -91.000 PHE 122 1.000 -9.578 -9.802 29.061 -99.200 -91.000 TRP 146 1.040 -5.998 3.317 35.683 -99.200 -91.000 TRP6 146 1.020 -6.518 5.392 34.676 -99.200 -91.000 HIS 156 0.900 11.300 21.217 45.483 -99.200 -91.000 PHE 158 1.000 4.114 16.087 45.978 -99.200 -91.000 PHE 163 1.000 -1.001 14.585 41.582 -99.200 -91.000 TYR 170 0.840 -3.297 20.836 48.328 -99.200 -91.000 TYR 187 0.840 -21.881 32.368 45.860 -99.200 -91.000 PHE 188 1.000 -13.256 29.493 47.934 -99.200 -91.000 PHE 206 1.000 -29.576 29.759 34.377 -99.200 -91.000 TYR 212 0.840 -14.898 40.597 37.830 -99.200 -91.000 PHE 214 1.000 -10.730 34.797 38.498 -99.200 -91.000 HIS 230 0.900 7.305 23.670 17.822 -99.200 -91.000 HIS 235 0.900 9.028 24.258 29.677 -99.200 -91.000 HIS 252 0.900 -11.983 40.789 29.547 -99.200 -91.000 TRP 258 1.040 -6.099 42.162 38.239 -99.200 -91.000 TRP6 258 1.020 -7.253 40.343 39.214 -99.200 -91.000 HIS 266 0.900 1.056 40.594 45.718 -99.200 -91.000 TYR 270 0.840 4.092 35.378 35.057 -99.200 -91.000 HIS 286 0.900 -16.432 31.440 27.750 -99.200 -91.000 TYR 303 0.840 4.617 11.496 32.594 -99.200 -91.000 HIS 305 0.900 -8.058 12.836 30.703 -99.200 -91.000 HIS 331 0.900 -10.704 45.984 46.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y0yA1 MET 6 HA 0.08 0.01 0.16 -0.75 4.52 4.02 1y0yA1 MET 6 HB2 0.15 -0.10 -0.03 -0.04 2.15 2.12 1y0yA1 MET 6 HB3 0.08 0.00 -0.03 -0.04 2.03 2.04 1y0yA1 MET 6 HG2 0.06 0.05 0.03 -0.04 2.63 2.74 1y0yA1 MET 6 HG3 0.13 0.02 0.03 -0.04 2.56 2.70 1y0yA1 MET 6 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09 1y0yA1 VAL 7 H 0.15 0.24 0.12 -0.55 8.24 8.21 1y0yA1 VAL 7 HA 0.16 0.24 0.90 -0.75 4.13 4.68 1y0yA1 VAL 7 HB -0.22 -0.04 -0.04 -0.04 2.12 1.78 1y0yA1 VAL 7 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1y0yA1 VAL 7 HG23 -0.14 -0.02 -0.23 -0.04 0.95 0.53 1y0yA1 ASP 8 H 0.33 0.21 0.04 -0.55 8.40 8.43 1y0yA1 ASP 8 HA 0.12 0.15 0.57 -0.75 4.63 4.71 1y0yA1 ASP 8 HB2 0.12 0.14 0.09 -0.04 2.71 3.02 1y0yA1 ASP 8 HB3 0.30 -0.02 0.20 -0.04 2.70 3.14 1y0yA1 TYR 9 H 0.19 0.44 0.12 -0.55 8.29 8.49 1y0yA1 TYR 9 HA -0.13 0.02 0.22 -0.75 4.56 3.91 1y0yA1 TYR 9 HB2 0.04 0.13 0.10 -0.04 3.06 3.29 1y0yA1 TYR 9 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 1y0yA1 TYR 9 HD2 0.04 0.00 -0.13 -0.04 7.15 7.02 1y0yA1 TYR 9 HE2 0.23 0.03 -0.13 -0.04 6.85 6.94 1y0yA1 GLU 10 H 0.14 0.14 -0.15 -0.55 8.60 8.19 1y0yA1 GLU 10 HA 0.04 0.10 0.41 -0.75 4.29 4.08 1y0yA1 GLU 10 HB2 0.10 0.03 0.08 -0.04 2.09 2.25 1y0yA1 GLU 10 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 1y0yA1 GLU 10 HG2 0.05 0.05 -0.04 -0.04 2.34 2.36 1y0yA1 GLU 10 HG3 0.04 0.02 -0.20 -0.04 2.34 2.16 1y0yA1 LEU 11 H 0.07 0.13 -0.24 -0.55 8.37 7.78 1y0yA1 LEU 11 HA 0.04 0.10 0.42 -0.75 4.35 4.15 1y0yA1 LEU 11 HB2 0.08 0.01 0.07 -0.04 1.64 1.75 1y0yA1 LEU 11 HB3 0.21 0.09 0.11 -0.04 1.64 2.00 1y0yA1 LEU 11 HG 0.18 -0.05 -0.23 -0.04 1.64 1.50 1y0yA1 LEU 11 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1y0yA1 LEU 11 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1y0yA1 LEU 12 H -0.06 0.48 -0.14 -0.55 8.37 8.10 1y0yA1 LEU 12 HA -0.06 0.02 0.35 -0.75 4.35 3.91 1y0yA1 LEU 12 HB2 -0.66 -0.02 -0.04 -0.04 1.64 0.88 1y0yA1 LEU 12 HB3 -0.45 0.12 0.03 -0.04 1.64 1.30 1y0yA1 LEU 12 HG -0.23 0.01 -0.26 -0.04 1.64 1.13 1y0yA1 LEU 12 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.56 1y0yA1 LEU 12 HD23 -0.63 -0.01 -0.14 -0.04 0.89 0.06 1y0yA1 LYS 13 H -0.24 0.56 -0.21 -0.55 8.42 7.98 1y0yA1 LYS 13 HA -0.19 -0.05 0.37 -0.75 4.32 3.70 1y0yA1 LYS 13 HB2 -0.33 0.04 0.10 -0.04 1.87 1.64 1y0yA1 LYS 13 HB3 -0.09 0.14 0.12 -0.04 1.79 1.91 1y0yA1 LYS 13 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.29 1y0yA1 LYS 13 HG3 -0.10 -0.11 0.09 -0.04 1.46 1.30 1y0yA1 LYS 13 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1y0yA1 LYS 13 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 1y0yA1 LYS 13 HE2 0.07 0.00 0.00 -0.04 2.99 3.02 1y0yA1 LYS 13 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1y0yA1 LYS 14 H -0.03 0.43 -0.24 -0.55 8.42 8.02 1y0yA1 LYS 14 HA -0.00 0.02 0.36 -0.75 4.32 3.94 1y0yA1 LYS 14 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 1y0yA1 LYS 14 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 1y0yA1 LYS 14 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 1y0yA1 LYS 14 HG3 0.01 0.25 0.09 -0.04 1.46 1.77 1y0yA1 LYS 14 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 1y0yA1 LYS 14 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.64 1y0yA1 LYS 14 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1y0yA1 LYS 14 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 1y0yA1 VAL 15 H 0.00 0.43 -0.20 -0.55 8.24 7.92 1y0yA1 VAL 15 HA 0.01 0.07 0.51 -0.75 4.13 3.96 1y0yA1 VAL 15 HB 0.04 -0.07 0.01 -0.04 2.12 2.06 1y0yA1 VAL 15 HG13 0.05 0.03 -0.07 -0.04 0.97 0.93 1y0yA1 VAL 15 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 1y0yA1 VAL 16 H -0.04 0.52 -0.08 -0.55 8.24 8.10 1y0yA1 VAL 16 HA -0.02 0.07 0.47 -0.75 4.13 3.90 1y0yA1 VAL 16 HB -0.16 0.11 -0.06 -0.04 2.12 1.97 1y0yA1 VAL 16 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1y0yA1 VAL 16 HG23 -0.14 0.04 -0.04 -0.04 0.95 0.77 1y0yA1 GLU 17 H -0.03 0.44 -0.21 -0.55 8.60 8.25 1y0yA1 GLU 17 HA 0.00 0.12 0.64 -0.75 4.29 4.30 1y0yA1 GLU 17 HB2 0.01 0.08 0.05 -0.04 2.09 2.18 1y0yA1 GLU 17 HB3 0.02 -0.04 0.14 -0.04 1.99 2.08 1y0yA1 GLU 17 HG2 -0.04 -0.06 -0.04 -0.04 2.34 2.16 1y0yA1 GLU 17 HG3 -0.06 0.23 0.15 -0.04 2.34 2.62 1y0yA1 ALA 18 H -0.02 0.21 -0.42 -0.55 8.40 7.63 1y0yA1 ALA 18 HA -0.04 0.09 0.55 -0.75 4.34 4.18 1y0yA1 ALA 18 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 1y0yA1 PRO 19 HA -0.19 0.08 0.49 -0.51 4.44 4.31 1y0yA1 PRO 19 HB2 -1.13 -0.05 -0.03 -0.04 2.28 1.02 1y0yA1 PRO 19 HB3 -1.00 0.07 0.06 -0.04 2.02 1.11 1y0yA1 PRO 19 HG2 -0.66 -0.01 -0.07 -0.04 2.03 1.25 1y0yA1 PRO 19 HG3 -1.63 0.04 0.06 -0.04 2.03 0.46 1y0yA1 PRO 19 HD2 -0.22 0.05 0.24 -0.04 3.68 3.72 1y0yA1 PRO 19 HD3 -0.19 0.25 0.21 -0.04 3.65 3.89 1y0yA1 GLY 20 H -0.17 0.10 0.02 -0.55 8.43 7.84 1y0yA1 GLY 20 HA2 -0.19 0.14 0.31 -0.51 4.01 3.76 1y0yA1 GLY 20 HA3 -0.10 0.08 0.50 -0.51 4.01 3.98 1y0yA1 VAL 21 H -0.13 0.18 0.03 -0.55 8.24 7.77 1y0yA1 VAL 21 HA -0.01 0.29 0.62 -0.75 4.13 4.28 1y0yA1 VAL 21 HB -0.03 0.00 0.07 -0.04 2.12 2.12 1y0yA1 VAL 21 HG13 -0.06 0.03 -0.07 -0.04 0.97 0.84 1y0yA1 VAL 21 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 1y0yA1 SER 22 H 0.02 0.33 0.16 -0.55 8.46 8.42 1y0yA1 SER 22 HA 0.04 -0.20 0.43 -0.75 4.49 4.01 1y0yA1 SER 22 HB2 0.03 0.14 0.03 -0.04 3.95 4.10 1y0yA1 SER 22 HB3 0.02 -0.06 0.01 -0.04 3.93 3.87 1y0yA1 GLY 23 H 0.03 -0.07 0.21 -0.55 8.43 8.07 1y0yA1 GLY 23 HA2 -0.02 0.03 0.40 -0.51 4.01 3.91 1y0yA1 GLY 23 HA3 0.01 0.22 0.56 -0.51 4.01 4.29 1y0yA1 TYR 24 H 0.11 0.57 -0.50 -0.55 8.29 7.92 1y0yA1 TYR 24 HA -0.28 0.20 0.82 -0.75 4.56 4.55 1y0yA1 TYR 24 HB2 -0.19 0.00 -0.04 -0.04 3.06 2.79 1y0yA1 TYR 24 HB3 -0.44 -0.03 0.15 -0.04 2.98 2.61 1y0yA1 TYR 24 HD2 -0.08 0.06 -0.11 -0.04 7.15 6.98 1y0yA1 TYR 24 HE2 0.07 0.00 -0.04 -0.04 6.85 6.85 1y0yA1 GLU 25 H -0.02 0.08 -0.11 -0.55 8.60 8.01 1y0yA1 GLU 25 HA -0.09 0.09 0.42 -0.75 4.29 3.95 1y0yA1 GLU 25 HB2 0.04 0.08 -0.00 -0.04 2.09 2.17 1y0yA1 GLU 25 HB3 0.01 0.05 -0.01 -0.04 1.99 2.01 1y0yA1 GLU 25 HG2 0.04 -0.02 -0.12 -0.04 2.34 2.20 1y0yA1 GLU 25 HG3 0.01 0.19 -0.18 -0.04 2.34 2.32 1y0yA1 PHE 26 H 0.03 0.12 -0.33 -0.55 8.34 7.61 1y0yA1 PHE 26 HA -0.02 0.02 0.34 -0.75 4.62 4.21 1y0yA1 PHE 26 HB2 -0.02 0.06 0.06 -0.04 3.15 3.21 1y0yA1 PHE 26 HB3 -0.04 0.01 0.04 -0.04 3.06 3.03 1y0yA1 PHE 26 HD2 -0.06 -0.02 -0.16 -0.04 7.28 6.99 1y0yA1 PHE 26 HE2 -0.20 0.09 0.02 -0.04 7.38 7.26 1y0yA1 PHE 26 HZ 0.04 0.04 -0.01 -0.04 7.32 7.34 1y0yA1 LEU 27 H -0.61 0.36 -0.55 -0.55 8.37 7.02 1y0yA1 LEU 27 HA -0.15 0.11 0.51 -0.75 4.35 4.06 1y0yA1 LEU 27 HB2 -0.46 0.11 0.03 -0.04 1.64 1.28 1y0yA1 LEU 27 HB3 -0.37 -0.04 0.09 -0.04 1.64 1.28 1y0yA1 LEU 27 HG -1.15 -0.07 -0.02 -0.04 1.64 0.35 1y0yA1 LEU 27 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.70 1y0yA1 LEU 27 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1y0yA1 GLY 28 H -0.15 0.19 -0.26 -0.55 8.43 7.66 1y0yA1 GLY 28 HA2 -0.09 0.07 0.51 -0.51 4.01 3.99 1y0yA1 GLY 28 HA3 -0.19 0.14 0.40 -0.51 4.01 3.85 1y0yA1 ILE 29 H -0.11 0.51 0.20 -0.55 8.25 8.30 1y0yA1 ILE 29 HA -0.03 0.09 0.39 -0.75 4.18 3.87 1y0yA1 ILE 29 HB -0.04 0.18 -0.00 -0.04 1.89 1.99 1y0yA1 ILE 29 HG12 0.01 0.09 0.07 -0.04 1.49 1.62 1y0yA1 ILE 29 HG13 0.01 -0.13 -0.11 -0.04 1.21 0.94 1y0yA1 ILE 29 HG23 -0.03 0.05 0.11 -0.04 0.93 1.01 1y0yA1 ILE 29 HD13 0.00 0.04 0.11 -0.04 0.88 0.99 1y0yA1 ARG 30 H -0.02 0.41 -0.11 -0.55 8.46 8.19 1y0yA1 ARG 30 HA 0.03 0.02 0.31 -0.75 4.34 3.94 1y0yA1 ARG 30 HB2 0.05 -0.06 -0.17 -0.04 1.90 1.69 1y0yA1 ARG 30 HB3 0.05 0.02 0.02 -0.04 1.80 1.86 1y0yA1 ARG 30 HG2 0.04 -0.01 -0.29 -0.04 1.67 1.38 1y0yA1 ARG 30 HG3 0.05 0.03 -0.07 -0.04 1.67 1.65 1y0yA1 ARG 30 HD2 0.05 0.02 -0.09 -0.04 3.22 3.17 1y0yA1 ARG 30 HD3 0.11 -0.07 -0.06 -0.04 3.22 3.15 1y0yA1 ASP 31 H 0.02 0.21 -0.21 -0.55 8.40 7.87 1y0yA1 ASP 31 HA 0.03 0.02 0.38 -0.75 4.63 4.31 1y0yA1 ASP 31 HB2 0.01 0.14 0.05 -0.04 2.71 2.87 1y0yA1 ASP 31 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 1y0yA1 VAL 32 H 0.00 0.35 -0.28 -0.55 8.24 7.77 1y0yA1 VAL 32 HA 0.01 0.03 0.42 -0.75 4.13 3.84 1y0yA1 VAL 32 HB 0.00 0.10 0.13 -0.04 2.12 2.32 1y0yA1 VAL 32 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1y0yA1 VAL 32 HG23 0.00 0.06 -0.01 -0.04 0.95 0.96 1y0yA1 VAL 33 H 0.02 0.58 -0.07 -0.55 8.24 8.22 1y0yA1 VAL 33 HA 0.01 0.03 0.35 -0.75 4.13 3.77 1y0yA1 VAL 33 HB 0.03 0.11 0.15 -0.04 2.12 2.37 1y0yA1 VAL 33 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1y0yA1 VAL 33 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1y0yA1 ILE 34 H 0.03 0.52 -0.11 -0.55 8.25 8.13 1y0yA1 ILE 34 HA 0.03 0.00 0.32 -0.75 4.18 3.77 1y0yA1 ILE 34 HB 0.02 0.06 0.11 -0.04 1.89 2.05 1y0yA1 ILE 34 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 1y0yA1 ILE 34 HG13 0.04 0.16 0.04 -0.04 1.21 1.40 1y0yA1 ILE 34 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 1y0yA1 ILE 34 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1y0yA1 GLU 35 H 0.02 0.59 -0.14 -0.55 8.60 8.53 1y0yA1 GLU 35 HA 0.01 0.00 0.39 -0.75 4.29 3.94 1y0yA1 GLU 35 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1y0yA1 GLU 35 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1y0yA1 GLU 35 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 1y0yA1 GLU 35 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1y0yA1 GLU 36 H 0.02 0.52 -0.22 -0.55 8.60 8.37 1y0yA1 GLU 36 HA 0.06 0.09 0.57 -0.75 4.29 4.25 1y0yA1 GLU 36 HB2 0.02 0.06 0.04 -0.04 2.09 2.16 1y0yA1 GLU 36 HB3 0.03 -0.07 0.08 -0.04 1.99 1.98 1y0yA1 GLU 36 HG2 0.02 0.19 0.06 -0.04 2.34 2.57 1y0yA1 GLU 36 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.21 1y0yA1 ILE 37 H 0.04 0.31 -0.28 -0.55 8.25 7.77 1y0yA1 ILE 37 HA 0.17 0.26 1.03 -0.75 4.18 4.88 1y0yA1 ILE 37 HB -0.00 -0.00 -0.07 -0.04 1.89 1.78 1y0yA1 ILE 37 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.37 1y0yA1 ILE 37 HG13 -0.10 0.06 0.02 -0.04 1.21 1.15 1y0yA1 ILE 37 HG23 0.04 0.00 -0.19 -0.04 0.93 0.75 1y0yA1 ILE 37 HD13 -0.12 -0.03 -0.11 -0.04 0.88 0.58 1y0yA1 LYS 38 H 0.02 0.49 0.05 -0.55 8.42 8.43 1y0yA1 LYS 38 HA 0.01 -0.01 0.24 -0.75 4.32 3.82 1y0yA1 LYS 38 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1y0yA1 LYS 38 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 1y0yA1 LYS 38 HG2 -0.02 0.16 0.10 -0.04 1.46 1.66 1y0yA1 LYS 38 HG3 -0.06 -0.00 -0.12 -0.04 1.46 1.24 1y0yA1 LYS 38 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 1y0yA1 LYS 38 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.52 1y0yA1 LYS 38 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 1y0yA1 LYS 38 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1y0yA1 ASP 39 H -0.16 0.15 -0.31 -0.55 8.40 7.53 1y0yA1 ASP 39 HA -0.18 0.12 0.48 -0.75 4.63 4.30 1y0yA1 ASP 39 HB2 -0.65 0.03 -0.03 -0.04 2.71 2.02 1y0yA1 ASP 39 HB3 -0.40 -0.00 0.11 -0.04 2.70 2.37 1y0yA1 TYR 40 H -0.06 0.43 -0.49 -0.55 8.29 7.62 1y0yA1 TYR 40 HA -0.02 0.18 0.90 -0.75 4.56 4.87 1y0yA1 TYR 40 HB2 -0.07 0.02 -0.04 -0.04 3.06 2.93 1y0yA1 TYR 40 HB3 -0.05 0.21 0.02 -0.04 2.98 3.12 1y0yA1 TYR 40 HD2 -0.05 0.08 -0.01 -0.04 7.15 7.12 1y0yA1 TYR 40 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 1y0yA1 VAL 41 H 0.01 0.34 -0.11 -0.55 8.24 7.93 1y0yA1 VAL 41 HA 0.05 0.17 0.86 -0.75 4.13 4.45 1y0yA1 VAL 41 HB 0.07 0.03 -0.22 -0.04 2.12 1.96 1y0yA1 VAL 41 HG13 0.19 0.00 -0.33 -0.04 0.97 0.79 1y0yA1 VAL 41 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.68 1y0yA1 ASP 42 H -0.07 0.42 0.43 -0.55 8.40 8.63 1y0yA1 ASP 42 HA -0.04 0.13 0.67 -0.75 4.63 4.63 1y0yA1 ASP 42 HB2 -0.22 0.06 0.23 -0.04 2.71 2.74 1y0yA1 ASP 42 HB3 -0.10 -0.04 0.11 -0.04 2.70 2.63 1y0yA1 GLU 43 H -0.00 0.35 0.20 -0.55 8.60 8.60 1y0yA1 GLU 43 HA 0.02 0.15 0.61 -0.75 4.29 4.31 1y0yA1 GLU 43 HB2 0.06 -0.01 0.00 -0.04 2.09 2.10 1y0yA1 GLU 43 HB3 0.03 0.13 -0.03 -0.04 1.99 2.07 1y0yA1 GLU 43 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.21 1y0yA1 GLU 43 HG3 0.14 -0.08 0.00 -0.04 2.34 2.36 1y0yA1 VAL 44 H 0.04 0.25 0.17 -0.55 8.24 8.15 1y0yA1 VAL 44 HA 0.08 0.28 1.08 -0.75 4.13 4.83 1y0yA1 VAL 44 HB 0.04 -0.01 0.09 -0.04 2.12 2.19 1y0yA1 VAL 44 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 1y0yA1 VAL 44 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1y0yA1 LYS 45 H 0.08 0.69 0.33 -0.55 8.42 8.97 1y0yA1 LYS 45 HA 0.05 0.18 0.89 -0.75 4.32 4.69 1y0yA1 LYS 45 HB2 0.08 -0.01 -0.01 -0.04 1.87 1.89 1y0yA1 LYS 45 HB3 0.05 0.00 -0.02 -0.04 1.79 1.78 1y0yA1 LYS 45 HG2 0.05 0.11 -0.11 -0.04 1.46 1.46 1y0yA1 LYS 45 HG3 0.08 -0.05 -0.41 -0.04 1.46 1.04 1y0yA1 LYS 45 HD2 0.07 -0.00 -0.10 -0.04 1.69 1.62 1y0yA1 LYS 45 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1y0yA1 LYS 45 HE2 0.05 0.02 -0.05 -0.04 2.99 2.96 1y0yA1 LYS 45 HE3 0.07 0.00 -0.09 -0.04 2.99 2.93 1y0yA1 VAL 46 H 0.03 0.25 0.14 -0.55 8.24 8.12 1y0yA1 VAL 46 HA 0.04 0.35 0.96 -0.75 4.13 4.73 1y0yA1 VAL 46 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 1y0yA1 VAL 46 HG13 0.02 0.05 -0.18 -0.04 0.97 0.83 1y0yA1 VAL 46 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 1y0yA1 ASP 47 H 0.04 0.37 0.10 -0.55 8.40 8.36 1y0yA1 ASP 47 HA 0.02 0.27 0.65 -0.75 4.63 4.81 1y0yA1 ASP 47 HB2 0.02 -0.03 0.15 -0.04 2.71 2.80 1y0yA1 ASP 47 HB3 0.03 0.12 0.00 -0.04 2.70 2.81 1y0yA1 LYS 48 H 0.00 0.18 0.12 -0.55 8.42 8.17 1y0yA1 LYS 48 HA -0.02 0.16 0.36 -0.75 4.32 4.07 1y0yA1 LYS 48 HB2 -0.01 -0.08 0.13 -0.04 1.87 1.87 1y0yA1 LYS 48 HB3 -0.02 0.05 -0.03 -0.04 1.79 1.75 1y0yA1 LYS 48 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.49 1y0yA1 LYS 48 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1y0yA1 LYS 48 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 1y0yA1 LYS 48 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1y0yA1 LYS 48 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1y0yA1 LYS 48 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1y0yA1 LEU 49 H -0.00 0.01 -0.14 -0.55 8.37 7.70 1y0yA1 LEU 49 HA -0.02 0.25 0.63 -0.75 4.35 4.46 1y0yA1 LEU 49 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 1y0yA1 LEU 49 HB3 0.00 -0.10 -0.01 -0.04 1.64 1.49 1y0yA1 LEU 49 HG -0.02 0.02 -0.01 -0.04 1.64 1.60 1y0yA1 LEU 49 HD13 -0.03 0.05 -0.16 -0.04 0.93 0.75 1y0yA1 LEU 49 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1y0yA1 GLY 50 H 0.01 0.25 -0.47 -0.55 8.43 7.68 1y0yA1 GLY 50 HA2 0.02 0.17 0.17 -0.51 4.01 3.86 1y0yA1 GLY 50 HA3 0.04 0.12 0.78 -0.51 4.01 4.43 1y0yA1 ASN 51 H 0.03 -0.08 -0.10 -0.55 8.53 7.84 1y0yA1 ASN 51 HA 0.06 0.12 0.47 -0.75 4.76 4.65 1y0yA1 ASN 51 HB2 0.05 -0.05 -0.00 -0.04 2.88 2.83 1y0yA1 ASN 51 HB3 0.06 0.14 -0.16 -0.04 2.79 2.79 1y0yA1 ASN 51 HD21 0.03 0.04 0.10 -0.04 7.03 7.16 1y0yA1 ASN 51 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 1y0yA1 VAL 52 H 0.07 0.52 0.29 -0.55 8.24 8.57 1y0yA1 VAL 52 HA 0.06 0.24 0.89 -0.75 4.13 4.57 1y0yA1 VAL 52 HB 0.07 -0.12 0.24 -0.04 2.12 2.27 1y0yA1 VAL 52 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1y0yA1 VAL 52 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 1y0yA1 ILE 53 H 0.09 0.90 0.30 -0.55 8.25 8.99 1y0yA1 ILE 53 HA 0.15 0.22 0.96 -0.75 4.18 4.76 1y0yA1 ILE 53 HB 0.11 -0.02 0.09 -0.04 1.89 2.03 1y0yA1 ILE 53 HG12 0.09 0.00 -0.24 -0.04 1.49 1.30 1y0yA1 ILE 53 HG13 0.08 -0.09 -0.41 -0.04 1.21 0.75 1y0yA1 ILE 53 HG23 0.23 0.01 -0.22 -0.04 0.93 0.91 1y0yA1 ILE 53 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.75 1y0yA1 ALA 54 H 0.20 0.87 0.29 -0.55 8.40 9.21 1y0yA1 ALA 54 HA 0.13 0.22 1.04 -0.75 4.34 4.98 1y0yA1 ALA 54 HB3 0.18 -0.01 0.01 -0.04 1.41 1.56 1y0yA1 HIS 55 H 0.14 0.63 0.32 -0.55 8.41 8.96 1y0yA1 HIS 55 HA -0.30 0.29 0.98 -0.75 4.63 4.85 1y0yA1 HIS 55 HB2 -0.16 -0.03 -0.03 -0.04 3.26 3.00 1y0yA1 HIS 55 HB3 -0.08 -0.04 0.17 -0.04 3.20 3.20 1y0yA1 HIS 55 HD2 -0.78 0.41 -0.14 -0.04 6.97 6.41 1y0yA1 HIS 55 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.62 1y0yA1 LYS 56 H -0.08 0.80 0.33 -0.55 8.42 8.92 1y0yA1 LYS 56 HA -0.14 -0.05 1.04 -0.75 4.32 4.41 1y0yA1 LYS 56 HB2 0.15 0.04 0.09 -0.04 1.87 2.11 1y0yA1 LYS 56 HB3 0.01 -0.06 0.24 -0.04 1.79 1.94 1y0yA1 LYS 56 HG2 0.09 0.04 0.05 -0.04 1.46 1.60 1y0yA1 LYS 56 HG3 -0.01 0.07 -0.12 -0.04 1.46 1.36 1y0yA1 LYS 56 HD2 -0.04 -0.18 0.17 -0.04 1.69 1.60 1y0yA1 LYS 56 HD3 0.05 0.32 0.16 -0.04 1.68 2.17 1y0yA1 LYS 56 HE2 -0.02 0.06 0.03 -0.04 2.99 3.02 1y0yA1 LYS 56 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1y0yA1 LYS 57 H -0.40 0.08 0.11 -0.55 8.42 7.65 1y0yA1 LYS 57 HA -0.20 0.00 0.44 -0.75 4.32 3.81 1y0yA1 LYS 57 HB2 -0.15 0.00 0.11 -0.04 1.87 1.78 1y0yA1 LYS 57 HB3 -0.10 0.03 0.02 -0.04 1.79 1.70 1y0yA1 LYS 57 HG2 -0.35 0.02 0.01 -0.04 1.46 1.10 1y0yA1 LYS 57 HG3 -0.56 -0.04 0.05 -0.04 1.46 0.87 1y0yA1 LYS 57 HD2 -0.11 0.01 0.03 -0.04 1.69 1.58 1y0yA1 LYS 57 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.59 1y0yA1 LYS 57 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1y0yA1 LYS 57 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.82 1y0yA1 GLY 58 H 0.01 0.20 0.27 -0.55 8.43 8.36 1y0yA1 GLY 58 HA2 -0.02 0.04 0.55 -0.51 4.01 4.07 1y0yA1 GLY 58 HA3 -0.00 0.42 0.34 -0.51 4.01 4.26 1y0yA1 GLU 59 H -0.01 0.24 0.08 -0.55 8.60 8.37 1y0yA1 GLU 59 HA 0.01 0.12 0.78 -0.75 4.29 4.45 1y0yA1 GLU 59 HB2 -0.02 0.02 0.18 -0.04 2.09 2.22 1y0yA1 GLU 59 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1y0yA1 GLU 59 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.16 1y0yA1 GLU 59 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1y0yA1 GLY 60 H 0.04 0.34 0.07 -0.55 8.43 8.33 1y0yA1 GLY 60 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 1y0yA1 GLY 60 HA3 0.06 0.35 0.19 -0.51 4.01 4.09 1y0yA1 PRO 61 HA 0.06 0.02 0.44 -0.51 4.44 4.46 1y0yA1 PRO 61 HB2 0.27 -0.01 -0.11 -0.04 2.28 2.39 1y0yA1 PRO 61 HB3 0.25 0.03 0.04 -0.04 2.02 2.30 1y0yA1 PRO 61 HG2 0.16 0.17 -0.05 -0.04 2.03 2.27 1y0yA1 PRO 61 HG3 0.14 0.04 0.07 -0.04 2.03 2.24 1y0yA1 PRO 61 HD2 0.13 0.20 0.16 -0.04 3.68 4.13 1y0yA1 PRO 61 HD3 0.12 0.14 0.23 -0.04 3.65 4.09 1y0yA1 LYS 62 H 0.03 0.12 0.25 -0.55 8.42 8.27 1y0yA1 LYS 62 HA 0.13 0.28 0.77 -0.75 4.32 4.75 1y0yA1 LYS 62 HB2 0.05 0.03 0.19 -0.04 1.87 2.10 1y0yA1 LYS 62 HB3 -0.01 -0.14 0.28 -0.04 1.79 1.88 1y0yA1 LYS 62 HG2 -0.03 -0.11 -0.19 -0.04 1.46 1.10 1y0yA1 LYS 62 HG3 0.26 0.10 0.01 -0.04 1.46 1.78 1y0yA1 LYS 62 HD2 -0.22 0.01 -0.07 -0.04 1.69 1.38 1y0yA1 LYS 62 HD3 0.06 -0.07 0.01 -0.04 1.68 1.64 1y0yA1 LYS 62 HE2 -0.06 -0.15 0.08 -0.04 2.99 2.82 1y0yA1 LYS 62 HE3 -0.13 0.23 -0.20 -0.04 2.99 2.85 1y0yA1 VAL 63 H 0.15 0.72 0.29 -0.55 8.24 8.84 1y0yA1 VAL 63 HA 0.16 0.24 1.10 -0.75 4.13 4.89 1y0yA1 VAL 63 HB 0.11 -0.04 -0.07 -0.04 2.12 2.07 1y0yA1 VAL 63 HG13 0.34 -0.02 -0.32 -0.04 0.97 0.93 1y0yA1 VAL 63 HG23 0.23 0.05 -0.35 -0.04 0.95 0.84 1y0yA1 MET 64 H 0.12 0.60 0.35 -0.55 8.47 8.99 1y0yA1 MET 64 HA 0.11 0.30 1.00 -0.75 4.52 5.18 1y0yA1 MET 64 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 1y0yA1 MET 64 HB3 0.05 -0.02 0.19 -0.04 2.03 2.20 1y0yA1 MET 64 HG2 0.09 -0.09 -0.34 -0.04 2.63 2.25 1y0yA1 MET 64 HG3 0.07 0.06 -0.09 -0.04 2.56 2.56 1y0yA1 MET 64 HE3 0.06 -0.04 -0.12 -0.04 2.10 1.96 1y0yA1 ILE 65 H 0.09 0.70 0.34 -0.55 8.25 8.83 1y0yA1 ILE 65 HA 0.22 0.25 1.01 -0.75 4.18 4.91 1y0yA1 ILE 65 HB 0.19 -0.03 0.14 -0.04 1.89 2.15 1y0yA1 ILE 65 HG12 0.06 0.02 -0.15 -0.04 1.49 1.38 1y0yA1 ILE 65 HG13 0.19 0.03 -0.26 -0.04 1.21 1.13 1y0yA1 ILE 65 HG23 0.20 -0.02 -0.18 -0.04 0.93 0.88 1y0yA1 ILE 65 HD13 -0.14 -0.04 -0.38 -0.04 0.88 0.28 1y0yA1 ALA 66 H 0.16 0.68 0.40 -0.55 8.40 9.10 1y0yA1 ALA 66 HA 0.14 0.42 1.29 -0.75 4.34 5.43 1y0yA1 ALA 66 HB3 0.12 -0.05 0.01 -0.04 1.41 1.44 1y0yA1 ALA 67 H 0.12 0.69 0.40 -0.55 8.40 9.07 1y0yA1 ALA 67 HA 0.09 0.20 0.91 -0.75 4.34 4.79 1y0yA1 ALA 67 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 1y0yA1 HIS 68 H 0.12 0.12 0.20 -0.55 8.41 8.30 1y0yA1 HIS 68 HA 0.06 0.06 0.72 -0.75 4.63 4.73 1y0yA1 HIS 68 HB2 0.06 -0.17 0.02 -0.04 3.26 3.14 1y0yA1 HIS 68 HB3 0.07 -0.08 0.07 -0.04 3.20 3.22 1y0yA1 HIS 68 HD2 0.08 -0.04 0.11 -0.04 6.97 7.08 1y0yA1 HIS 68 HE1 0.11 0.10 0.01 -0.04 7.75 7.92 1y0yA1 MET 69 H 0.13 0.58 0.29 -0.55 8.47 8.92 1y0yA1 MET 69 HA 0.03 0.26 0.81 -0.75 4.52 4.86 1y0yA1 MET 69 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1y0yA1 MET 69 HB3 0.05 0.02 0.01 -0.04 2.03 2.07 1y0yA1 MET 69 HG2 0.07 0.10 -0.19 -0.04 2.63 2.56 1y0yA1 MET 69 HG3 0.05 -0.11 -0.22 -0.04 2.56 2.24 1y0yA1 MET 69 HE3 0.05 -0.01 -0.07 -0.04 2.10 2.03 1y0yA1 ASP 70 H 0.21 -0.13 -0.01 -0.55 8.40 7.92 1y0yA1 ASP 70 HA 0.06 0.50 0.68 -0.75 4.63 5.12 1y0yA1 ASP 70 HB2 0.05 0.06 -0.01 -0.04 2.71 2.77 1y0yA1 ASP 70 HB3 0.06 -0.17 0.11 -0.04 2.70 2.66 1y0yA1 GLN 71 H 0.04 0.45 0.35 -0.55 8.47 8.77 1y0yA1 GLN 71 HA 0.13 0.14 0.87 -0.75 4.36 4.75 1y0yA1 GLN 71 HB2 0.10 -0.08 0.15 -0.04 2.15 2.28 1y0yA1 GLN 71 HB3 0.07 0.15 -0.05 -0.04 2.02 2.14 1y0yA1 GLN 71 HG2 0.01 -0.03 -0.34 -0.04 2.40 1.99 1y0yA1 GLN 71 HG3 0.04 0.17 -0.28 -0.04 2.39 2.27 1y0yA1 GLN 71 HE21 0.09 0.13 -0.04 -0.04 6.97 7.12 1y0yA1 GLN 71 HE22 0.14 -0.07 0.02 -0.04 7.69 7.73 1y0yA1 ILE 72 H 0.05 0.07 0.19 -0.55 8.25 8.01 1y0yA1 ILE 72 HA -0.04 0.14 0.63 -0.75 4.18 4.16 1y0yA1 ILE 72 HB -0.08 0.15 0.05 -0.04 1.89 1.97 1y0yA1 ILE 72 HG12 0.09 -0.12 0.14 -0.04 1.49 1.56 1y0yA1 ILE 72 HG13 0.09 0.06 -0.19 -0.04 1.21 1.13 1y0yA1 ILE 72 HG23 -0.33 -0.03 0.06 -0.04 0.93 0.59 1y0yA1 ILE 72 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 1y0yA1 GLY 73 H -0.08 0.53 0.39 -0.55 8.43 8.72 1y0yA1 GLY 73 HA2 -0.26 0.04 0.52 -0.51 4.01 3.80 1y0yA1 GLY 73 HA3 -0.10 0.09 0.51 -0.51 4.01 4.00 1y0yA1 LEU 74 H -0.12 0.66 0.41 -0.55 8.37 8.78 1y0yA1 LEU 74 HA -0.12 0.23 1.03 -0.75 4.35 4.74 1y0yA1 LEU 74 HB2 -0.18 -0.03 -0.08 -0.04 1.64 1.32 1y0yA1 LEU 74 HB3 -0.11 0.00 -0.05 -0.04 1.64 1.44 1y0yA1 LEU 74 HG -0.24 -0.09 -0.40 -0.04 1.64 0.86 1y0yA1 LEU 74 HD13 -0.43 0.00 -0.24 -0.04 0.93 0.22 1y0yA1 LEU 74 HD23 0.13 0.03 -0.23 -0.04 0.89 0.77 1y0yA1 MET 75 H -0.11 0.51 0.31 -0.55 8.47 8.63 1y0yA1 MET 75 HA -0.10 0.35 0.93 -0.75 4.52 4.95 1y0yA1 MET 75 HB2 -0.11 -0.03 -0.15 -0.04 2.15 1.81 1y0yA1 MET 75 HB3 -0.09 -0.04 0.00 -0.04 2.03 1.86 1y0yA1 MET 75 HG2 -0.06 0.06 -0.25 -0.04 2.63 2.34 1y0yA1 MET 75 HG3 -0.12 0.15 -0.23 -0.04 2.56 2.32 1y0yA1 MET 75 HE3 -0.09 0.02 -0.05 -0.04 2.10 1.94 1y0yA1 VAL 76 H -0.06 0.71 0.21 -0.55 8.24 8.55 1y0yA1 VAL 76 HA -0.01 0.19 0.63 -0.75 4.13 4.19 1y0yA1 VAL 76 HB -0.02 -0.04 0.30 -0.04 2.12 2.32 1y0yA1 VAL 76 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1y0yA1 VAL 76 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.88 1y0yA1 THR 77 H 0.03 0.58 0.33 -0.55 8.28 8.67 1y0yA1 THR 77 HA 0.01 0.16 0.86 -0.75 4.39 4.67 1y0yA1 THR 77 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 1y0yA1 THR 77 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 1y0yA1 HIS 78 H 0.09 0.26 0.19 -0.55 8.41 8.40 1y0yA1 HIS 78 HA 0.01 0.10 0.53 -0.75 4.63 4.51 1y0yA1 HIS 78 HB2 0.01 0.19 -0.35 -0.04 3.26 3.06 1y0yA1 HIS 78 HB3 0.03 -0.07 -0.11 -0.04 3.20 3.00 1y0yA1 HIS 78 HD2 0.01 0.05 0.04 -0.04 6.97 7.02 1y0yA1 HIS 78 HE1 0.02 -0.11 -0.13 -0.04 7.75 7.48 1y0yA1 ILE 79 H -0.54 0.24 0.07 -0.55 8.25 7.47 1y0yA1 ILE 79 HA -0.03 0.26 0.98 -0.75 4.18 4.64 1y0yA1 ILE 79 HB -0.15 -0.04 0.10 -0.04 1.89 1.76 1y0yA1 ILE 79 HG12 -0.04 0.06 -0.23 -0.04 1.49 1.25 1y0yA1 ILE 79 HG13 -0.08 -0.13 -0.35 -0.04 1.21 0.62 1y0yA1 ILE 79 HG23 -0.05 0.06 -0.13 -0.04 0.93 0.76 1y0yA1 ILE 79 HD13 -0.04 -0.00 -0.27 -0.04 0.88 0.52 1y0yA1 GLU 80 H 0.09 0.66 0.11 -0.55 8.60 8.91 1y0yA1 GLU 80 HA 0.16 0.10 0.41 -0.75 4.29 4.21 1y0yA1 GLU 80 HB2 0.19 -0.13 0.00 -0.04 2.09 2.11 1y0yA1 GLU 80 HB3 0.13 -0.06 0.07 -0.04 1.99 2.09 1y0yA1 GLU 80 HG2 0.21 0.08 -0.14 -0.04 2.34 2.44 1y0yA1 GLU 80 HG3 0.10 0.03 -0.12 -0.04 2.34 2.31 1y0yA1 LYS 81 H 0.08 0.20 0.16 -0.55 8.42 8.30 1y0yA1 LYS 81 HA 0.00 0.05 0.44 -0.75 4.32 4.06 1y0yA1 LYS 81 HB2 0.02 0.04 0.11 -0.04 1.87 1.99 1y0yA1 LYS 81 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 1y0yA1 LYS 81 HG2 0.05 -0.06 0.12 -0.04 1.46 1.54 1y0yA1 LYS 81 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 1y0yA1 LYS 81 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1y0yA1 LYS 81 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1y0yA1 LYS 81 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1y0yA1 LYS 81 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1y0yA1 ASN 82 H 0.09 0.04 -0.33 -0.55 8.53 7.78 1y0yA1 ASN 82 HA -0.02 0.37 0.74 -0.75 4.76 5.10 1y0yA1 ASN 82 HB2 0.24 -0.07 0.01 -0.04 2.88 3.01 1y0yA1 ASN 82 HB3 0.03 0.09 0.13 -0.04 2.79 3.01 1y0yA1 ASN 82 HD21 0.05 0.03 -0.02 -0.04 7.03 7.05 1y0yA1 ASN 82 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.78 1y0yA1 GLY 83 H -0.04 0.49 -0.69 -0.55 8.43 7.65 1y0yA1 GLY 83 HA2 -0.09 0.05 -0.13 -0.51 4.01 3.33 1y0yA1 GLY 83 HA3 -0.20 0.10 0.09 -0.51 4.01 3.49 1y0yA1 PHE 84 H 0.03 -0.05 -0.40 -0.55 8.34 7.37 1y0yA1 PHE 84 HA 0.04 0.16 0.60 -0.75 4.62 4.67 1y0yA1 PHE 84 HB2 -0.09 -0.13 -0.03 -0.04 3.15 2.86 1y0yA1 PHE 84 HB3 -0.03 0.08 -0.02 -0.04 3.06 3.05 1y0yA1 PHE 84 HD2 0.01 -0.07 -0.14 -0.04 7.28 7.04 1y0yA1 PHE 84 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1y0yA1 PHE 84 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 1y0yA1 LEU 85 H 0.25 0.67 0.40 -0.55 8.37 9.15 1y0yA1 LEU 85 HA 0.10 0.23 1.14 -0.75 4.35 5.06 1y0yA1 LEU 85 HB2 0.06 -0.10 0.05 -0.04 1.64 1.61 1y0yA1 LEU 85 HB3 0.04 0.05 0.04 -0.04 1.64 1.72 1y0yA1 LEU 85 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1y0yA1 LEU 85 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1y0yA1 LEU 85 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 1y0yA1 ARG 86 H 0.12 0.64 0.41 -0.55 8.46 9.08 1y0yA1 ARG 86 HA 0.15 0.26 0.89 -0.75 4.34 4.88 1y0yA1 ARG 86 HB2 0.16 -0.10 0.11 -0.04 1.90 2.02 1y0yA1 ARG 86 HB3 0.11 0.08 0.07 -0.04 1.80 2.02 1y0yA1 ARG 86 HG2 0.19 -0.10 -0.20 -0.04 1.67 1.52 1y0yA1 ARG 86 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 1y0yA1 ARG 86 HD2 0.13 0.13 0.08 -0.04 3.22 3.51 1y0yA1 ARG 86 HD3 0.19 0.05 -0.01 -0.04 3.22 3.40 1y0yA1 VAL 87 H 0.13 0.33 0.17 -0.55 8.24 8.31 1y0yA1 VAL 87 HA 0.00 0.19 1.11 -0.75 4.13 4.68 1y0yA1 VAL 87 HB -0.03 -0.02 -0.06 -0.04 2.12 1.98 1y0yA1 VAL 87 HG13 -0.05 -0.02 -0.51 -0.04 0.97 0.35 1y0yA1 VAL 87 HG23 0.18 0.00 -0.22 -0.04 0.95 0.87 1y0yA1 ALA 88 H -0.11 0.54 0.36 -0.55 8.40 8.65 1y0yA1 ALA 88 HA -0.48 0.17 0.85 -0.75 4.34 4.13 1y0yA1 ALA 88 HB3 -0.19 0.01 0.03 -0.04 1.41 1.22 1y0yA1 PRO 89 HA -0.22 0.16 0.76 -0.51 4.44 4.63 1y0yA1 PRO 89 HB2 -0.13 0.17 0.06 -0.04 2.28 2.34 1y0yA1 PRO 89 HB3 -0.39 0.00 0.09 -0.04 2.02 1.68 1y0yA1 PRO 89 HG2 -0.43 0.01 0.16 -0.04 2.03 1.73 1y0yA1 PRO 89 HG3 -0.81 0.05 0.13 -0.04 2.03 1.35 1y0yA1 PRO 89 HD2 -0.83 0.08 0.27 -0.04 3.68 3.16 1y0yA1 PRO 89 HD3 -2.42 0.13 0.16 -0.04 3.65 1.48 1y0yA1 ILE 90 H -0.10 0.75 0.27 -0.55 8.25 8.61 1y0yA1 ILE 90 HA -0.07 0.14 0.78 -0.75 4.18 4.28 1y0yA1 ILE 90 HB -0.07 -0.16 0.10 -0.04 1.89 1.73 1y0yA1 ILE 90 HG12 -0.06 0.07 -0.15 -0.04 1.49 1.31 1y0yA1 ILE 90 HG13 -0.10 0.02 -0.38 -0.04 1.21 0.70 1y0yA1 ILE 90 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.83 1y0yA1 ILE 90 HD13 -0.09 0.02 -0.18 -0.04 0.88 0.58 1y0yA1 GLY 91 H -0.04 0.22 -0.02 -0.55 8.43 8.03 1y0yA1 GLY 91 HA2 0.00 0.21 0.25 -0.51 4.01 3.96 1y0yA1 GLY 91 HA3 -0.03 0.03 0.65 -0.51 4.01 4.15 1y0yA1 GLY 92 H 0.08 0.11 0.12 -0.55 8.43 8.19 1y0yA1 GLY 92 HA2 0.14 0.15 0.46 -0.51 4.01 4.25 1y0yA1 GLY 92 HA3 0.23 -0.01 0.38 -0.51 4.01 4.11 1y0yA1 VAL 93 H 0.18 0.39 0.14 -0.55 8.24 8.41 1y0yA1 VAL 93 HA 0.27 0.11 0.67 -0.75 4.13 4.42 1y0yA1 VAL 93 HB 0.45 -0.00 0.02 -0.04 2.12 2.54 1y0yA1 VAL 93 HG13 0.27 -0.00 -0.31 -0.04 0.97 0.88 1y0yA1 VAL 93 HG23 0.03 0.04 -0.18 -0.04 0.95 0.79 1y0yA1 ASP 94 H 0.28 0.23 0.14 -0.55 8.40 8.50 1y0yA1 ASP 94 HA 0.14 0.22 0.75 -0.75 4.63 4.98 1y0yA1 ASP 94 HB2 0.15 0.07 0.06 -0.04 2.71 2.96 1y0yA1 ASP 94 HB3 0.15 -0.00 0.17 -0.04 2.70 2.97 1y0yA1 PRO 95 HA -0.42 0.03 0.26 -0.51 4.44 3.80 1y0yA1 PRO 95 HB2 -0.31 0.25 -0.05 -0.04 2.28 2.12 1y0yA1 PRO 95 HB3 -0.59 -0.02 -0.21 -0.04 2.02 1.16 1y0yA1 PRO 95 HG2 -0.70 0.04 0.06 -0.04 2.03 1.39 1y0yA1 PRO 95 HG3 -1.92 -0.00 -0.04 -0.04 2.03 0.03 1y0yA1 PRO 95 HD2 -0.13 0.12 0.21 -0.04 3.68 3.84 1y0yA1 PRO 95 HD3 -0.05 0.30 0.27 -0.04 3.65 4.13 1y0yA1 LYS 96 H -0.06 0.12 -0.37 -0.55 8.42 7.56 1y0yA1 LYS 96 HA -0.04 0.10 0.35 -0.75 4.32 3.97 1y0yA1 LYS 96 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 1y0yA1 LYS 96 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 1y0yA1 LYS 96 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.43 1y0yA1 LYS 96 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1y0yA1 LYS 96 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1y0yA1 LYS 96 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 1y0yA1 LYS 96 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1y0yA1 LYS 96 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1y0yA1 THR 97 H 0.09 0.54 -0.40 -0.55 8.28 7.97 1y0yA1 THR 97 HA 0.05 0.18 0.70 -0.75 4.39 4.57 1y0yA1 THR 97 HB 0.12 -0.15 0.20 -0.04 4.32 4.45 1y0yA1 THR 97 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 1y0yA1 LEU 98 H 0.10 0.48 -0.31 -0.55 8.37 8.09 1y0yA1 LEU 98 HA 0.59 0.16 0.80 -0.75 4.35 5.14 1y0yA1 LEU 98 HB2 0.01 0.11 -0.07 -0.04 1.64 1.65 1y0yA1 LEU 98 HB3 0.20 -0.07 -0.03 -0.04 1.64 1.70 1y0yA1 LEU 98 HG 0.12 0.04 -0.25 -0.04 1.64 1.51 1y0yA1 LEU 98 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.57 1y0yA1 LEU 98 HD23 0.26 0.01 -0.29 -0.04 0.89 0.83 1y0yA1 ILE 99 H 0.05 0.16 -0.16 -0.55 8.25 7.74 1y0yA1 ILE 99 HA -0.01 -0.01 0.29 -0.75 4.18 3.69 1y0yA1 ILE 99 HB -0.02 0.08 0.05 -0.04 1.89 1.96 1y0yA1 ILE 99 HG12 -0.05 0.07 0.00 -0.04 1.49 1.48 1y0yA1 ILE 99 HG13 -0.06 0.04 -0.03 -0.04 1.21 1.12 1y0yA1 ILE 99 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1y0yA1 ILE 99 HD13 -0.10 -0.03 -0.25 -0.04 0.88 0.46 1y0yA1 ALA 100 H -0.00 0.34 0.22 -0.55 8.40 8.41 1y0yA1 ALA 100 HA 0.01 0.04 0.42 -0.75 4.34 4.06 1y0yA1 ALA 100 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1y0yA1 GLN 101 H 0.11 0.20 -0.03 -0.55 8.47 8.20 1y0yA1 GLN 101 HA -0.06 0.17 0.84 -0.75 4.36 4.55 1y0yA1 GLN 101 HB2 0.02 0.02 -0.10 -0.04 2.15 2.04 1y0yA1 GLN 101 HB3 -0.18 -0.02 0.01 -0.04 2.02 1.80 1y0yA1 GLN 101 HG2 0.04 0.25 -0.79 -0.04 2.40 1.85 1y0yA1 GLN 101 HG3 0.20 0.10 -0.37 -0.04 2.39 2.28 1y0yA1 GLN 101 HE21 -0.18 -0.12 -0.02 -0.04 6.97 6.61 1y0yA1 GLN 101 HE22 -0.05 0.03 -0.14 -0.04 7.69 7.49 1y0yA1 ARG 102 H -0.13 0.17 0.22 -0.55 8.46 8.17 1y0yA1 ARG 102 HA 0.07 0.29 1.05 -0.75 4.34 4.98 1y0yA1 ARG 102 HB2 -0.05 -0.00 0.19 -0.04 1.90 2.00 1y0yA1 ARG 102 HB3 0.03 0.03 0.13 -0.04 1.80 1.94 1y0yA1 ARG 102 HG2 -0.10 0.00 0.03 -0.04 1.67 1.57 1y0yA1 ARG 102 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.59 1y0yA1 ARG 102 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.09 1y0yA1 ARG 102 HD3 -0.07 0.02 0.06 -0.04 3.22 3.19 1y0yA1 PHE 103 H 0.27 0.65 0.42 -0.55 8.34 9.13 1y0yA1 PHE 103 HA 0.08 0.06 0.99 -0.75 4.62 4.99 1y0yA1 PHE 103 HB2 0.02 -0.07 -0.16 -0.04 3.15 2.90 1y0yA1 PHE 103 HB3 -0.05 0.08 -0.16 -0.04 3.06 2.90 1y0yA1 PHE 103 HD2 -0.09 0.04 -0.48 -0.04 7.28 6.71 1y0yA1 PHE 103 HE2 -0.43 -0.00 -0.12 -0.04 7.38 6.79 1y0yA1 PHE 103 HZ 0.05 -0.00 -0.06 -0.04 7.32 7.27 1y0yA1 LYS 104 H 0.05 0.78 0.17 -0.55 8.42 8.87 1y0yA1 LYS 104 HA -0.37 0.19 0.80 -0.75 4.32 4.19 1y0yA1 LYS 104 HB2 -0.37 -0.02 0.11 -0.04 1.87 1.55 1y0yA1 LYS 104 HB3 -1.53 0.01 -0.05 -0.04 1.79 0.18 1y0yA1 LYS 104 HG2 -1.06 0.02 -0.12 -0.04 1.46 0.26 1y0yA1 LYS 104 HG3 -0.29 -0.06 -0.21 -0.04 1.46 0.86 1y0yA1 LYS 104 HD2 -0.17 0.04 -0.01 -0.04 1.69 1.52 1y0yA1 LYS 104 HD3 -1.38 -0.00 -0.05 -0.04 1.68 0.20 1y0yA1 LYS 104 HE2 -0.62 -0.02 -0.06 -0.04 2.99 2.24 1y0yA1 LYS 104 HE3 -0.18 -0.06 -0.01 -0.04 2.99 2.70 1y0yA1 VAL 105 H -0.19 0.85 0.25 -0.55 8.24 8.61 1y0yA1 VAL 105 HA -0.11 0.08 0.79 -0.75 4.13 4.14 1y0yA1 VAL 105 HB -0.07 0.04 0.09 -0.04 2.12 2.14 1y0yA1 VAL 105 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.68 1y0yA1 VAL 105 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.62 1y0yA1 TRP 106 H 0.09 0.51 0.30 -0.55 7.97 8.32 1y0yA1 TRP 106 HA 0.07 0.16 0.81 -0.75 4.62 4.91 1y0yA1 TRP 106 HB2 -0.05 -0.00 0.24 -0.04 3.23 3.37 1y0yA1 TRP 106 HB3 -0.01 0.04 0.07 -0.04 3.23 3.30 1y0yA1 TRP 106 HD1 -0.06 0.02 -0.10 -0.04 7.22 7.04 1y0yA1 TRP 106 HE1 -0.07 -0.06 0.01 -0.04 10.20 10.03 1y0yA1 TRP 106 HE3 0.08 0.21 -0.03 -0.04 7.59 7.81 1y0yA1 TRP 106 HZ2 -0.16 0.05 -0.02 -0.04 7.44 7.26 1y0yA1 TRP 106 HZ3 0.17 -0.04 -0.17 -0.04 7.13 7.05 1y0yA1 TRP 106 HH2 -0.04 0.07 -0.03 -0.04 7.19 7.15 1y0yA1 ILE 107 H 0.10 0.37 0.36 -0.55 8.25 8.54 1y0yA1 ILE 107 HA 0.07 0.16 0.76 -0.75 4.18 4.41 1y0yA1 ILE 107 HB 0.02 0.03 0.14 -0.04 1.89 2.03 1y0yA1 ILE 107 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.30 1y0yA1 ILE 107 HG13 0.04 -0.03 -0.22 -0.04 1.21 0.96 1y0yA1 ILE 107 HG23 -0.01 0.06 -0.18 -0.04 0.93 0.76 1y0yA1 ILE 107 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1y0yA1 ASP 108 H 0.23 0.42 0.16 -0.55 8.40 8.66 1y0yA1 ASP 108 HA 0.12 0.07 0.43 -0.75 4.63 4.49 1y0yA1 ASP 108 HB2 0.07 0.13 -0.31 -0.04 2.71 2.56 1y0yA1 ASP 108 HB3 0.09 0.01 -0.14 -0.04 2.70 2.62 1y0yA1 LYS 109 H 0.11 0.14 0.14 -0.55 8.42 8.25 1y0yA1 LYS 109 HA 0.04 0.05 0.59 -0.75 4.32 4.25 1y0yA1 LYS 109 HB2 0.09 -0.03 0.16 -0.04 1.87 2.06 1y0yA1 LYS 109 HB3 0.08 -0.01 0.18 -0.04 1.79 2.00 1y0yA1 LYS 109 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 1y0yA1 LYS 109 HG3 -0.01 0.21 0.18 -0.04 1.46 1.80 1y0yA1 LYS 109 HD2 0.12 -0.03 0.03 -0.04 1.69 1.77 1y0yA1 LYS 109 HD3 0.08 -0.04 0.01 -0.04 1.68 1.69 1y0yA1 LYS 109 HE2 0.03 0.07 -0.07 -0.04 2.99 2.98 1y0yA1 LYS 109 HE3 0.07 -0.04 0.00 -0.04 2.99 2.99 1y0yA1 GLY 110 H 0.10 0.17 0.28 -0.55 8.43 8.44 1y0yA1 GLY 110 HA2 0.25 0.01 0.37 -0.51 4.01 4.13 1y0yA1 GLY 110 HA3 0.14 0.07 0.45 -0.51 4.01 4.15 1y0yA1 LYS 111 H 0.39 0.47 -0.28 -0.55 8.42 8.44 1y0yA1 LYS 111 HA 0.04 0.16 0.89 -0.75 4.32 4.66 1y0yA1 LYS 111 HB2 0.10 -0.10 -0.08 -0.04 1.87 1.75 1y0yA1 LYS 111 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.71 1y0yA1 LYS 111 HG2 0.02 0.06 -0.08 -0.04 1.46 1.41 1y0yA1 LYS 111 HG3 0.08 0.09 -0.44 -0.04 1.46 1.15 1y0yA1 LYS 111 HD2 0.04 -0.03 -0.12 -0.04 1.69 1.54 1y0yA1 LYS 111 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 1y0yA1 LYS 111 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1y0yA1 LYS 111 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 1y0yA1 PHE 112 H -0.45 0.28 0.19 -0.55 8.34 7.81 1y0yA1 PHE 112 HA -0.33 0.21 0.96 -0.75 4.62 4.71 1y0yA1 PHE 112 HB2 -1.12 -0.03 -0.15 -0.04 3.15 1.81 1y0yA1 PHE 112 HB3 -1.71 -0.03 -0.30 -0.04 3.06 0.98 1y0yA1 PHE 112 HD2 -0.55 0.03 -0.31 -0.04 7.28 6.40 1y0yA1 PHE 112 HE2 -0.88 -0.00 -0.10 -0.04 7.38 6.36 1y0yA1 PHE 112 HZ -0.20 -0.00 -0.05 -0.04 7.32 7.02 1y0yA1 ILE 113 H -0.14 0.55 0.38 -0.55 8.25 8.49 1y0yA1 ILE 113 HA -0.29 0.14 0.87 -0.75 4.18 4.14 1y0yA1 ILE 113 HB -0.05 0.02 0.17 -0.04 1.89 1.99 1y0yA1 ILE 113 HG12 -0.07 0.07 0.09 -0.04 1.49 1.54 1y0yA1 ILE 113 HG13 -0.03 -0.02 -0.18 -0.04 1.21 0.94 1y0yA1 ILE 113 HG23 -0.12 0.01 -0.06 -0.04 0.93 0.72 1y0yA1 ILE 113 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.80 1y0yA1 TYR 114 H 0.07 0.11 0.20 -0.55 8.29 8.12 1y0yA1 TYR 114 HA 0.08 0.30 0.85 -0.75 4.56 5.04 1y0yA1 TYR 114 HB2 0.04 -0.02 0.14 -0.04 3.06 3.18 1y0yA1 TYR 114 HB3 0.06 0.02 0.10 -0.04 2.98 3.11 1y0yA1 TYR 114 HD2 0.04 0.06 0.06 -0.04 7.15 7.27 1y0yA1 TYR 114 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 1y0yA1 GLY 115 H 0.28 0.42 0.43 -0.55 8.43 9.00 1y0yA1 GLY 115 HA2 0.13 0.29 0.82 -0.51 4.01 4.74 1y0yA1 GLY 115 HA3 0.14 -0.05 0.20 -0.51 4.01 3.79 1y0yA1 VAL 116 H 0.16 0.47 0.34 -0.55 8.24 8.66 1y0yA1 VAL 116 HA 0.23 0.33 1.17 -0.75 4.13 5.11 1y0yA1 VAL 116 HB 0.14 -0.09 0.18 -0.04 2.12 2.31 1y0yA1 VAL 116 HG13 0.08 0.02 -0.11 -0.04 0.97 0.91 1y0yA1 VAL 116 HG23 0.09 0.00 -0.12 -0.04 0.95 0.88 1y0yA1 GLY 117 H 0.36 0.60 0.34 -0.55 8.43 9.18 1y0yA1 GLY 117 HA2 -0.03 0.18 0.87 -0.51 4.01 4.51 1y0yA1 GLY 117 HA3 0.28 0.22 0.43 -0.51 4.01 4.43 1y0yA1 ALA 118 H -0.45 0.54 0.43 -0.55 8.40 8.37 1y0yA1 ALA 118 HA -0.20 0.03 0.81 -0.75 4.34 4.23 1y0yA1 ALA 118 HB3 -0.52 0.01 -0.05 -0.04 1.41 0.80 1y0yA1 SER 119 H -0.17 0.14 0.10 -0.55 8.46 7.98 1y0yA1 SER 119 HA -0.06 0.03 0.22 -0.75 4.49 3.92 1y0yA1 SER 119 HB2 -0.11 0.16 -0.07 -0.04 3.95 3.89 1y0yA1 SER 119 HB3 0.04 0.10 0.18 -0.04 3.93 4.22 1y0yA1 ALA 133 HA -0.03 -0.02 0.25 -0.75 4.34 3.78 1y0yA1 ALA 133 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 1y0yA1 PRO 134 HA -0.07 0.03 0.69 -0.51 4.44 4.58 1y0yA1 PRO 134 HB2 -0.17 -0.11 -0.19 -0.04 2.28 1.78 1y0yA1 PRO 134 HB3 -0.12 0.11 0.02 -0.04 2.02 1.99 1y0yA1 PRO 134 HG2 -0.08 0.00 -0.07 -0.04 2.03 1.84 1y0yA1 PRO 134 HG3 -0.06 0.11 0.52 -0.04 2.03 2.55 1y0yA1 PRO 134 HD2 -0.08 -0.02 -0.18 -0.04 3.68 3.36 1y0yA1 PRO 134 HD3 -0.05 0.14 -0.33 -0.04 3.65 3.37 1y0yA1 ASP 135 H -0.08 0.13 0.23 -0.55 8.40 8.13 1y0yA1 ASP 135 HA -0.22 0.22 0.87 -0.75 4.63 4.75 1y0yA1 ASP 135 HB2 0.04 -0.11 0.15 -0.04 2.71 2.75 1y0yA1 ASP 135 HB3 -0.01 0.14 0.05 -0.04 2.70 2.83 1y0yA1 TRP 136 H 0.04 0.19 0.18 -0.55 7.97 7.83 1y0yA1 TRP 136 HA 0.00 0.09 0.42 -0.75 4.62 4.38 1y0yA1 TRP 136 HB2 0.01 -0.02 0.18 -0.04 3.23 3.35 1y0yA1 TRP 136 HB3 0.00 0.12 0.11 -0.04 3.23 3.41 1y0yA1 TRP 136 HD1 0.01 -0.01 0.12 -0.04 7.22 7.31 1y0yA1 TRP 136 HE1 0.02 0.06 0.08 -0.04 10.20 10.32 1y0yA1 TRP 136 HE3 -0.02 0.07 0.02 -0.04 7.59 7.61 1y0yA1 TRP 136 HZ2 0.02 0.28 -0.02 -0.04 7.44 7.67 1y0yA1 TRP 136 HZ3 -0.07 -0.03 -0.24 -0.04 7.13 6.75 1y0yA1 TRP 136 HH2 -0.04 -0.04 -0.20 -0.04 7.19 6.88 1y0yA1 ASP 137 H 0.15 0.08 -0.11 -0.55 8.40 7.98 1y0yA1 ASP 137 HA 0.12 0.16 0.55 -0.75 4.63 4.70 1y0yA1 ASP 137 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1y0yA1 ASP 137 HB3 0.08 -0.01 0.10 -0.04 2.70 2.83 1y0yA1 GLN 138 H 0.04 0.31 -0.48 -0.55 8.47 7.78 1y0yA1 GLN 138 HA 0.06 0.18 0.87 -0.75 4.36 4.72 1y0yA1 GLN 138 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 1y0yA1 GLN 138 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1y0yA1 GLN 138 HG2 0.02 0.06 -0.06 -0.04 2.40 2.37 1y0yA1 GLN 138 HG3 0.01 -0.11 -0.11 -0.04 2.39 2.14 1y0yA1 GLN 138 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 1y0yA1 GLN 138 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1y0yA1 ILE 139 H 0.04 0.22 -0.02 -0.55 8.25 7.93 1y0yA1 ILE 139 HA -0.13 0.21 0.79 -0.75 4.18 4.30 1y0yA1 ILE 139 HB 0.05 0.07 0.15 -0.04 1.89 2.12 1y0yA1 ILE 139 HG12 -0.24 0.10 -0.13 -0.04 1.49 1.19 1y0yA1 ILE 139 HG13 -0.50 -0.07 -0.13 -0.04 1.21 0.46 1y0yA1 ILE 139 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1y0yA1 ILE 139 HD13 -0.19 -0.00 -0.15 -0.04 0.88 0.50 1y0yA1 PHE 140 H -0.39 0.41 0.38 -0.55 8.34 8.19 1y0yA1 PHE 140 HA 0.03 0.19 0.65 -0.75 4.62 4.74 1y0yA1 PHE 140 HB2 0.06 -0.04 0.06 -0.04 3.15 3.19 1y0yA1 PHE 140 HB3 -0.01 0.10 -0.18 -0.04 3.06 2.92 1y0yA1 PHE 140 HD2 0.03 0.07 -0.38 -0.04 7.28 6.96 1y0yA1 PHE 140 HE2 -0.05 -0.00 -0.14 -0.04 7.38 7.15 1y0yA1 PHE 140 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.04 1y0yA1 ILE 141 H 0.26 0.60 0.35 -0.55 8.25 8.91 1y0yA1 ILE 141 HA 0.05 0.38 1.08 -0.75 4.18 4.94 1y0yA1 ILE 141 HB 0.04 -0.07 0.01 -0.04 1.89 1.83 1y0yA1 ILE 141 HG12 -0.06 -0.01 -0.31 -0.04 1.49 1.07 1y0yA1 ILE 141 HG13 -0.21 -0.01 -0.25 -0.04 1.21 0.70 1y0yA1 ILE 141 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.60 1y0yA1 ILE 141 HD13 -0.43 0.04 -0.28 -0.04 0.88 0.18 1y0yA1 ASP 142 H 0.20 0.73 0.36 -0.55 8.40 9.14 1y0yA1 ASP 142 HA 0.24 0.09 0.86 -0.75 4.63 5.06 1y0yA1 ASP 142 HB2 0.52 0.04 0.03 -0.04 2.71 3.27 1y0yA1 ASP 142 HB3 0.22 0.02 0.21 -0.04 2.70 3.11 1y0yA1 ILE 143 H -0.01 0.19 0.17 -0.55 8.25 8.06 1y0yA1 ILE 143 HA 0.06 0.32 1.06 -0.75 4.18 4.86 1y0yA1 ILE 143 HB 0.01 0.10 0.18 -0.04 1.89 2.14 1y0yA1 ILE 143 HG12 -0.02 0.04 0.07 -0.04 1.49 1.54 1y0yA1 ILE 143 HG13 -0.04 -0.15 -0.14 -0.04 1.21 0.84 1y0yA1 ILE 143 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1y0yA1 ILE 143 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1y0yA1 GLY 144 H -0.03 0.02 -0.04 -0.55 8.43 7.83 1y0yA1 GLY 144 HA2 -0.03 0.02 0.27 -0.51 4.01 3.75 1y0yA1 GLY 144 HA3 -0.01 0.16 0.52 -0.51 4.01 4.17 1y0yA1 ALA 145 H -0.11 -0.06 -0.20 -0.55 8.40 7.49 1y0yA1 ALA 145 HA -0.07 0.13 0.57 -0.75 4.34 4.22 1y0yA1 ALA 145 HB3 -0.09 0.02 0.01 -0.04 1.41 1.30 1y0yA1 GLU 146 H -0.08 0.05 0.15 -0.55 8.60 8.18 1y0yA1 GLU 146 HA -0.13 0.30 0.87 -0.75 4.29 4.58 1y0yA1 GLU 146 HB2 -0.05 -0.06 0.05 -0.04 2.09 2.00 1y0yA1 GLU 146 HB3 -0.04 0.00 0.11 -0.04 1.99 2.01 1y0yA1 GLU 146 HG2 -0.05 0.06 -0.08 -0.04 2.34 2.22 1y0yA1 GLU 146 HG3 -0.05 0.04 -0.08 -0.04 2.34 2.21 1y0yA1 SER 147 H -0.08 0.07 0.01 -0.55 8.46 7.92 1y0yA1 SER 147 HA -0.05 0.40 0.62 -0.75 4.49 4.71 1y0yA1 SER 147 HB2 -0.03 0.02 0.21 -0.04 3.95 4.11 1y0yA1 SER 147 HB3 -0.03 0.17 -0.16 -0.04 3.93 3.87 1y0yA1 LYS 148 H -0.03 0.39 0.19 -0.55 8.42 8.41 1y0yA1 LYS 148 HA -0.05 0.11 0.37 -0.75 4.32 3.99 1y0yA1 LYS 148 HB2 -0.05 0.16 -0.03 -0.04 1.87 1.91 1y0yA1 LYS 148 HB3 -0.04 -0.06 0.13 -0.04 1.79 1.78 1y0yA1 LYS 148 HG2 -0.05 -0.02 -0.23 -0.04 1.46 1.12 1y0yA1 LYS 148 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.32 1y0yA1 LYS 148 HD2 -0.10 0.13 -0.01 -0.04 1.69 1.67 1y0yA1 LYS 148 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.54 1y0yA1 LYS 148 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1y0yA1 LYS 148 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.81 1y0yA1 GLU 149 H -0.03 0.11 -0.09 -0.55 8.60 8.04 1y0yA1 GLU 149 HA -0.03 0.13 0.38 -0.75 4.29 4.03 1y0yA1 GLU 149 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1y0yA1 GLU 149 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.00 1y0yA1 GLU 149 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1y0yA1 GLU 149 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1y0yA1 GLU 150 H -0.04 0.03 -0.31 -0.55 8.60 7.74 1y0yA1 GLU 150 HA -0.03 0.13 0.46 -0.75 4.29 4.10 1y0yA1 GLU 150 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 1y0yA1 GLU 150 HB3 -0.05 -0.13 0.16 -0.04 1.99 1.93 1y0yA1 GLU 150 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.16 1y0yA1 GLU 150 HG3 -0.03 0.07 0.05 -0.04 2.34 2.38 1y0yA1 ALA 151 H -0.05 0.42 -0.15 -0.55 8.40 8.07 1y0yA1 ALA 151 HA -0.04 0.05 0.40 -0.75 4.34 4.00 1y0yA1 ALA 151 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1y0yA1 GLU 152 H -0.03 0.41 -0.22 -0.55 8.60 8.20 1y0yA1 GLU 152 HA -0.02 0.34 0.55 -0.75 4.29 4.40 1y0yA1 GLU 152 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1y0yA1 GLU 152 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1y0yA1 GLU 152 HG2 -0.03 0.08 0.03 -0.04 2.34 2.38 1y0yA1 GLU 152 HG3 -0.04 0.25 0.07 -0.04 2.34 2.58 1y0yA1 ASP 153 H -0.02 0.42 -0.13 -0.55 8.40 8.12 1y0yA1 ASP 153 HA -0.01 0.04 0.45 -0.75 4.63 4.35 1y0yA1 ASP 153 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 1y0yA1 ASP 153 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 1y0yA1 MET 154 H -0.02 0.30 -0.48 -0.55 8.47 7.72 1y0yA1 MET 154 HA -0.02 0.05 0.52 -0.75 4.52 4.31 1y0yA1 MET 154 HB2 -0.03 0.10 0.13 -0.04 2.15 2.31 1y0yA1 MET 154 HB3 -0.03 -0.05 0.11 -0.04 2.03 2.03 1y0yA1 MET 154 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 1y0yA1 MET 154 HG3 -0.03 0.13 0.02 -0.04 2.56 2.65 1y0yA1 MET 154 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1y0yA1 GLY 155 H -0.01 0.38 -0.62 -0.55 8.43 7.63 1y0yA1 GLY 155 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1y0yA1 GLY 155 HA3 -0.00 0.12 0.75 -0.51 4.01 4.36 1y0yA1 VAL 156 H -0.01 0.36 0.04 -0.55 8.24 8.07 1y0yA1 VAL 156 HA -0.00 0.12 0.63 -0.75 4.13 4.12 1y0yA1 VAL 156 HB -0.02 0.00 -0.11 -0.04 2.12 1.95 1y0yA1 VAL 156 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1y0yA1 VAL 156 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1y0yA1 LYS 157 H -0.00 0.22 0.18 -0.55 8.42 8.26 1y0yA1 LYS 157 HA -0.01 0.11 0.61 -0.75 4.32 4.27 1y0yA1 LYS 157 HB2 0.01 0.05 -0.16 -0.04 1.87 1.73 1y0yA1 LYS 157 HB3 0.00 -0.06 0.08 -0.04 1.79 1.78 1y0yA1 LYS 157 HG2 0.00 0.09 -0.28 -0.04 1.46 1.23 1y0yA1 LYS 157 HG3 0.01 0.09 -0.55 -0.04 1.46 0.96 1y0yA1 LYS 157 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.59 1y0yA1 LYS 157 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1y0yA1 LYS 157 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1y0yA1 LYS 157 HE3 0.02 0.13 -0.06 -0.04 2.99 3.04 1y0yA1 ILE 158 H -0.01 0.14 0.08 -0.55 8.25 7.91 1y0yA1 ILE 158 HA -0.01 0.06 0.35 -0.75 4.18 3.83 1y0yA1 ILE 158 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1y0yA1 ILE 158 HG12 -0.00 -0.01 -0.23 -0.04 1.49 1.21 1y0yA1 ILE 158 HG13 -0.02 -0.08 -0.00 -0.04 1.21 1.07 1y0yA1 ILE 158 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1y0yA1 ILE 158 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1y0yA1 GLY 159 H -0.02 0.55 0.32 -0.55 8.43 8.73 1y0yA1 GLY 159 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.74 1y0yA1 GLY 159 HA3 0.00 0.17 0.78 -0.51 4.01 4.44 1y0yA1 THR 160 H -0.03 0.40 -0.01 -0.55 8.28 8.10 1y0yA1 THR 160 HA -0.03 0.11 0.48 -0.75 4.39 4.20 1y0yA1 THR 160 HB -0.02 -0.08 0.20 -0.04 4.32 4.38 1y0yA1 THR 160 HG23 0.01 0.08 -0.16 -0.04 1.22 1.11 1y0yA1 VAL 161 H -0.06 0.19 0.30 -0.55 8.24 8.11 1y0yA1 VAL 161 HA -0.11 0.26 1.07 -0.75 4.13 4.60 1y0yA1 VAL 161 HB -0.14 -0.06 0.12 -0.04 2.12 2.00 1y0yA1 VAL 161 HG13 -0.62 0.03 0.01 -0.04 0.97 0.35 1y0yA1 VAL 161 HG23 -0.11 -0.01 0.05 -0.04 0.95 0.84 1y0yA1 ILE 162 H -0.02 0.59 0.41 -0.55 8.25 8.67 1y0yA1 ILE 162 HA 0.17 0.27 1.09 -0.75 4.18 4.95 1y0yA1 ILE 162 HB -0.13 -0.12 -0.06 -0.04 1.89 1.54 1y0yA1 ILE 162 HG12 -0.04 0.03 -0.21 -0.04 1.49 1.24 1y0yA1 ILE 162 HG13 -0.04 -0.02 -0.71 -0.04 1.21 0.40 1y0yA1 ILE 162 HG23 -0.10 0.02 -0.30 -0.04 0.93 0.51 1y0yA1 ILE 162 HD13 -0.12 -0.02 -0.27 -0.04 0.88 0.43 1y0yA1 THR 163 H 0.21 0.62 0.36 -0.55 8.28 8.92 1y0yA1 THR 163 HA 0.01 0.11 0.97 -0.75 4.39 4.72 1y0yA1 THR 163 HB 0.20 0.01 0.18 -0.04 4.32 4.67 1y0yA1 THR 163 HG23 0.13 -0.02 -0.09 -0.04 1.22 1.19 1y0yA1 TRP 164 H 0.20 0.08 0.16 -0.55 7.97 7.86 1y0yA1 TRP 164 HA -0.26 0.15 0.56 -0.75 4.62 4.31 1y0yA1 TRP 164 HB2 -0.04 -0.08 0.07 -0.04 3.23 3.15 1y0yA1 TRP 164 HB3 -0.17 0.09 -0.04 -0.04 3.23 3.08 1y0yA1 TRP 164 HD1 -0.78 0.10 0.00 -0.04 7.22 6.50 1y0yA1 TRP 164 HE1 0.01 0.35 0.05 -0.04 10.20 10.58 1y0yA1 TRP 164 HE3 0.03 -0.02 -0.03 -0.04 7.59 7.53 1y0yA1 TRP 164 HZ2 0.10 0.06 -0.15 -0.04 7.44 7.41 1y0yA1 TRP 164 HZ3 0.04 -0.07 -0.15 -0.04 7.13 6.91 1y0yA1 TRP 164 HH2 0.09 0.06 -0.26 -0.04 7.19 7.03 1y0yA1 ASP 165 H 0.01 0.61 0.20 -0.55 8.40 8.67 1y0yA1 ASP 165 HA -0.01 0.13 0.60 -0.75 4.63 4.60 1y0yA1 ASP 165 HB2 0.10 -0.03 -0.27 -0.04 2.71 2.47 1y0yA1 ASP 165 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1y0yA1 GLY 166 H 0.05 0.35 -0.03 -0.55 8.43 8.26 1y0yA1 GLY 166 HA2 -0.04 0.22 0.98 -0.51 4.01 4.65 1y0yA1 GLY 166 HA3 -0.03 -0.05 0.26 -0.51 4.01 3.68 1y0yA1 ARG 167 H -0.05 0.28 0.18 -0.55 8.46 8.32 1y0yA1 ARG 167 HA -0.03 0.18 0.83 -0.75 4.34 4.56 1y0yA1 ARG 167 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 1y0yA1 ARG 167 HB3 0.01 0.03 -0.16 -0.04 1.80 1.64 1y0yA1 ARG 167 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1y0yA1 ARG 167 HG3 0.00 0.03 -0.28 -0.04 1.67 1.39 1y0yA1 ARG 167 HD2 0.04 0.05 -0.06 -0.04 3.22 3.21 1y0yA1 ARG 167 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 1y0yA1 LEU 168 H -0.06 0.13 0.15 -0.55 8.37 8.05 1y0yA1 LEU 168 HA -0.08 0.26 0.75 -0.75 4.35 4.52 1y0yA1 LEU 168 HB2 -0.18 -0.01 0.06 -0.04 1.64 1.46 1y0yA1 LEU 168 HB3 -0.16 -0.02 0.14 -0.04 1.64 1.56 1y0yA1 LEU 168 HG -0.04 0.01 -0.30 -0.04 1.64 1.27 1y0yA1 LEU 168 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1y0yA1 LEU 168 HD23 -0.76 -0.02 -0.15 -0.04 0.89 -0.08 1y0yA1 GLU 169 H 0.13 0.58 0.45 -0.55 8.60 9.20 1y0yA1 GLU 169 HA 0.23 0.11 0.67 -0.75 4.29 4.54 1y0yA1 GLU 169 HB2 0.07 -0.01 0.02 -0.04 2.09 2.13 1y0yA1 GLU 169 HB3 0.08 0.01 0.11 -0.04 1.99 2.15 1y0yA1 GLU 169 HG2 0.04 0.03 -0.58 -0.04 2.34 1.79 1y0yA1 GLU 169 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 1y0yA1 ARG 170 H 0.14 0.14 0.17 -0.55 8.46 8.36 1y0yA1 ARG 170 HA 0.13 0.17 0.93 -0.75 4.34 4.81 1y0yA1 ARG 170 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1y0yA1 ARG 170 HB3 -0.12 0.17 -0.00 -0.04 1.80 1.81 1y0yA1 ARG 170 HG2 0.21 0.04 -0.04 -0.04 1.67 1.84 1y0yA1 ARG 170 HG3 0.10 -0.08 -0.04 -0.04 1.67 1.60 1y0yA1 ARG 170 HD2 -0.12 -0.03 0.00 -0.04 3.22 3.03 1y0yA1 ARG 170 HD3 -0.12 0.10 -0.01 -0.04 3.22 3.15 1y0yA1 LEU 171 H -0.17 0.83 0.07 -0.55 8.37 8.55 1y0yA1 LEU 171 HA -0.03 0.14 0.80 -0.75 4.35 4.51 1y0yA1 LEU 171 HB2 -0.02 -0.10 -0.16 -0.04 1.64 1.32 1y0yA1 LEU 171 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1y0yA1 LEU 171 HG 0.07 -0.03 -0.41 -0.04 1.64 1.23 1y0yA1 LEU 171 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 1y0yA1 LEU 171 HD23 0.01 0.05 -0.06 -0.04 0.89 0.85 1y0yA1 GLY 172 H -0.07 0.16 0.01 -0.55 8.43 7.99 1y0yA1 GLY 172 HA2 -0.08 0.07 0.33 -0.51 4.01 3.82 1y0yA1 GLY 172 HA3 -0.08 0.01 0.42 -0.51 4.01 3.84 1y0yA1 LYS 173 H -0.14 0.10 0.19 -0.55 8.42 8.02 1y0yA1 LYS 173 HA -0.25 0.14 0.44 -0.75 4.32 3.90 1y0yA1 LYS 173 HB2 -0.22 0.00 0.14 -0.04 1.87 1.76 1y0yA1 LYS 173 HB3 -0.35 -0.05 0.16 -0.04 1.79 1.51 1y0yA1 LYS 173 HG2 -1.33 0.02 -0.18 -0.04 1.46 -0.07 1y0yA1 LYS 173 HG3 -0.35 0.03 0.07 -0.04 1.46 1.17 1y0yA1 LYS 173 HD2 -0.15 -0.00 0.03 -0.04 1.69 1.52 1y0yA1 LYS 173 HD3 -0.20 -0.02 0.00 -0.04 1.68 1.42 1y0yA1 LYS 173 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 1y0yA1 LYS 173 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 1y0yA1 HIS 174 H -0.14 0.02 0.05 -0.55 8.41 7.79 1y0yA1 HIS 174 HA -0.16 0.35 1.12 -0.75 4.63 5.19 1y0yA1 HIS 174 HB2 -0.07 0.01 0.06 -0.04 3.26 3.22 1y0yA1 HIS 174 HB3 -0.05 -0.21 0.20 -0.04 3.20 3.10 1y0yA1 HIS 174 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1y0yA1 HIS 174 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.74 1y0yA1 ARG 175 H -0.22 0.31 0.05 -0.55 8.46 8.05 1y0yA1 ARG 175 HA -0.17 0.20 1.29 -0.75 4.34 4.90 1y0yA1 ARG 175 HB2 -0.07 0.16 0.15 -0.04 1.90 2.10 1y0yA1 ARG 175 HB3 -0.01 0.03 0.16 -0.04 1.80 1.95 1y0yA1 ARG 175 HG2 -0.00 -0.01 -0.15 -0.04 1.67 1.47 1y0yA1 ARG 175 HG3 -0.01 -0.21 -0.34 -0.04 1.67 1.07 1y0yA1 ARG 175 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1y0yA1 ARG 175 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 1y0yA1 PHE 176 H 0.15 0.45 0.42 -0.55 8.34 8.81 1y0yA1 PHE 176 HA 0.14 0.14 1.00 -0.75 4.62 5.14 1y0yA1 PHE 176 HB2 0.26 -0.13 -0.05 -0.04 3.15 3.19 1y0yA1 PHE 176 HB3 0.30 0.12 0.07 -0.04 3.06 3.51 1y0yA1 PHE 176 HD2 0.14 0.01 -0.17 -0.04 7.28 7.21 1y0yA1 PHE 176 HE2 0.14 -0.06 -0.09 -0.04 7.38 7.34 1y0yA1 PHE 176 HZ 0.09 0.03 -0.08 -0.04 7.32 7.32 1y0yA1 VAL 177 H 0.28 0.69 0.34 -0.55 8.24 9.00 1y0yA1 VAL 177 HA 0.25 0.37 1.01 -0.75 4.13 5.01 1y0yA1 VAL 177 HB 0.10 -0.04 -0.10 -0.04 2.12 2.04 1y0yA1 VAL 177 HG13 0.05 0.01 -0.05 -0.04 0.97 0.95 1y0yA1 VAL 177 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 1y0yA1 SER 178 H -0.16 0.55 0.22 -0.55 8.46 8.53 1y0yA1 SER 178 HA -0.24 0.22 0.37 -0.75 4.49 4.09 1y0yA1 SER 178 HB2 -0.49 0.07 -0.15 -0.04 3.95 3.34 1y0yA1 SER 178 HB3 -2.10 -0.13 -0.27 -0.04 3.93 1.40 1y0yA1 ILE 179 H -0.21 0.17 -0.03 -0.55 8.25 7.63 1y0yA1 ILE 179 HA -0.12 0.07 0.66 -0.75 4.18 4.04 1y0yA1 ILE 179 HB -0.02 -0.00 0.09 -0.04 1.89 1.91 1y0yA1 ILE 179 HG12 0.16 0.02 0.00 -0.04 1.49 1.62 1y0yA1 ILE 179 HG13 0.28 -0.06 0.13 -0.04 1.21 1.51 1y0yA1 ILE 179 HG23 -0.03 0.05 -0.15 -0.04 0.93 0.76 1y0yA1 ILE 179 HD13 0.28 0.01 0.03 -0.04 0.88 1.16 1y0yA1 ALA 180 H 0.07 0.16 0.20 -0.55 8.40 8.28 1y0yA1 ALA 180 HA 0.11 -0.10 0.38 -0.75 4.34 3.98 1y0yA1 ALA 180 HB3 0.05 0.10 -0.04 -0.04 1.41 1.48 1y0yA1 PHE 181 H 0.02 0.21 -0.33 -0.55 8.34 7.69 1y0yA1 PHE 181 HA -0.01 0.11 0.36 -0.75 4.62 4.33 1y0yA1 PHE 181 HB2 0.03 -0.00 -0.08 -0.04 3.15 3.05 1y0yA1 PHE 181 HB3 0.01 -0.05 -0.15 -0.04 3.06 2.82 1y0yA1 PHE 181 HD2 -0.01 -0.05 -0.33 -0.04 7.28 6.84 1y0yA1 PHE 181 HE2 -0.05 0.10 -0.30 -0.04 7.38 7.08 1y0yA1 PHE 181 HZ -0.03 0.02 -0.27 -0.04 7.32 7.00 1y0yA1 ASP 182 H 0.20 0.06 -0.23 -0.55 8.40 7.87 1y0yA1 ASP 182 HA 0.15 -0.01 0.34 -0.75 4.63 4.35 1y0yA1 ASP 182 HB2 0.27 -0.07 0.17 -0.04 2.71 3.04 1y0yA1 ASP 182 HB3 0.24 0.03 0.22 -0.04 2.70 3.15 1y0yA1 ASP 183 H 0.05 0.14 0.57 -0.55 8.40 8.61 1y0yA1 ASP 183 HA -0.04 -0.17 0.49 -0.75 4.63 4.16 1y0yA1 ASP 183 HB2 -0.79 -0.01 -0.26 -0.04 2.71 1.61 1y0yA1 ASP 183 HB3 -0.64 0.47 0.23 -0.04 2.70 2.72 1y0yA1 ARG 184 H 0.06 0.52 -0.37 -0.55 8.46 8.11 1y0yA1 ARG 184 HA 0.02 0.12 0.57 -0.75 4.34 4.29 1y0yA1 ARG 184 HB2 0.08 0.10 -0.01 -0.04 1.90 2.03 1y0yA1 ARG 184 HB3 0.04 -0.07 -0.19 -0.04 1.80 1.54 1y0yA1 ARG 184 HG2 0.03 0.00 0.01 -0.04 1.67 1.67 1y0yA1 ARG 184 HG3 0.01 0.10 0.02 -0.04 1.67 1.77 1y0yA1 ARG 184 HD2 0.01 0.16 0.03 -0.04 3.22 3.39 1y0yA1 ARG 184 HD3 0.01 -0.14 0.01 -0.04 3.22 3.06 1y0yA1 ILE 185 H 0.11 0.41 -0.06 -0.55 8.25 8.16 1y0yA1 ILE 185 HA 0.05 0.12 0.40 -0.75 4.18 4.00 1y0yA1 ILE 185 HB -0.04 -0.01 0.05 -0.04 1.89 1.86 1y0yA1 ILE 185 HG12 -0.27 -0.01 -0.09 -0.04 1.49 1.07 1y0yA1 ILE 185 HG13 -0.06 0.00 -0.06 -0.04 1.21 1.04 1y0yA1 ILE 185 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 1y0yA1 ILE 185 HD13 -0.39 0.01 -0.06 -0.04 0.88 0.40 1y0yA1 ALA 186 H 0.02 0.08 -0.46 -0.55 8.40 7.49 1y0yA1 ALA 186 HA 0.04 0.09 0.44 -0.75 4.34 4.16 1y0yA1 ALA 186 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1y0yA1 VAL 187 H 0.02 0.40 -0.24 -0.55 8.24 7.88 1y0yA1 VAL 187 HA 0.02 0.03 0.38 -0.75 4.13 3.80 1y0yA1 VAL 187 HB 0.04 0.12 0.14 -0.04 2.12 2.38 1y0yA1 VAL 187 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1y0yA1 VAL 187 HG23 0.01 0.08 -0.04 -0.04 0.95 0.96 1y0yA1 TYR 188 H 0.14 0.52 -0.30 -0.55 8.29 8.10 1y0yA1 TYR 188 HA -0.05 0.06 0.30 -0.75 4.56 4.11 1y0yA1 TYR 188 HB2 -0.04 0.03 0.04 -0.04 3.06 3.05 1y0yA1 TYR 188 HB3 -0.04 0.08 0.09 -0.04 2.98 3.07 1y0yA1 TYR 188 HD2 -0.07 0.06 -0.19 -0.04 7.15 6.92 1y0yA1 TYR 188 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 1y0yA1 THR 189 H 0.09 0.31 -0.43 -0.55 8.28 7.70 1y0yA1 THR 189 HA -0.16 0.01 0.32 -0.75 4.39 3.80 1y0yA1 THR 189 HB 0.02 0.10 0.13 -0.04 4.32 4.53 1y0yA1 THR 189 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.91 1y0yA1 ILE 190 H -0.05 0.57 -0.16 -0.55 8.25 8.06 1y0yA1 ILE 190 HA -0.10 0.03 0.39 -0.75 4.18 3.75 1y0yA1 ILE 190 HB -0.03 -0.01 -0.00 -0.04 1.89 1.80 1y0yA1 ILE 190 HG12 -0.01 0.09 0.15 -0.04 1.49 1.67 1y0yA1 ILE 190 HG13 -0.10 0.10 -0.16 -0.04 1.21 1.01 1y0yA1 ILE 190 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 1y0yA1 ILE 190 HD13 0.08 -0.04 -0.12 -0.04 0.88 0.75 1y0yA1 LEU 191 H -0.20 0.44 -0.35 -0.55 8.37 7.72 1y0yA1 LEU 191 HA -0.27 0.06 0.41 -0.75 4.35 3.79 1y0yA1 LEU 191 HB2 -0.26 0.11 0.13 -0.04 1.64 1.57 1y0yA1 LEU 191 HB3 -0.19 0.01 -0.04 -0.04 1.64 1.38 1y0yA1 LEU 191 HG -0.08 0.17 -0.02 -0.04 1.64 1.67 1y0yA1 LEU 191 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1y0yA1 LEU 191 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.63 1y0yA1 GLU 192 H -0.41 0.46 -0.16 -0.55 8.60 7.95 1y0yA1 GLU 192 HA -0.33 0.05 0.44 -0.75 4.29 3.69 1y0yA1 GLU 192 HB2 -0.35 0.12 0.15 -0.04 2.09 1.97 1y0yA1 GLU 192 HB3 -0.24 -0.03 -0.01 -0.04 1.99 1.67 1y0yA1 GLU 192 HG2 -1.10 0.16 0.02 -0.04 2.34 1.38 1y0yA1 GLU 192 HG3 -0.68 -0.09 -0.03 -0.04 2.34 1.50 1y0yA1 VAL 193 H -0.23 0.49 -0.11 -0.55 8.24 7.84 1y0yA1 VAL 193 HA -0.11 0.04 0.43 -0.75 4.13 3.73 1y0yA1 VAL 193 HB -0.10 0.04 0.11 -0.04 2.12 2.13 1y0yA1 VAL 193 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1y0yA1 VAL 193 HG23 -0.05 0.07 0.01 -0.04 0.95 0.94 1y0yA1 ALA 194 H -0.48 0.54 -0.23 -0.55 8.40 7.69 1y0yA1 ALA 194 HA -0.22 0.00 0.39 -0.75 4.34 3.75 1y0yA1 ALA 194 HB3 -0.63 0.03 0.08 -0.04 1.41 0.85 1y0yA1 LYS 195 H -0.39 0.24 -0.41 -0.55 8.42 7.31 1y0yA1 LYS 195 HA -0.69 0.09 0.51 -0.75 4.32 3.48 1y0yA1 LYS 195 HB2 -0.37 0.06 0.13 -0.04 1.87 1.65 1y0yA1 LYS 195 HB3 -0.44 -0.08 0.03 -0.04 1.79 1.25 1y0yA1 LYS 195 HG2 -2.05 -0.02 0.01 -0.04 1.46 -0.63 1y0yA1 LYS 195 HG3 -0.65 0.34 0.10 -0.04 1.46 1.20 1y0yA1 LYS 195 HD2 -0.30 -0.09 -0.03 -0.04 1.69 1.24 1y0yA1 LYS 195 HD3 -0.32 -0.05 -0.01 -0.04 1.68 1.26 1y0yA1 LYS 195 HE2 -0.05 0.05 0.00 -0.04 2.99 2.95 1y0yA1 LYS 195 HE3 -0.19 0.03 -0.04 -0.04 2.99 2.75 1y0yA1 GLN 196 H -0.17 0.28 -0.22 -0.55 8.47 7.81 1y0yA1 GLN 196 HA -0.08 0.08 0.66 -0.75 4.36 4.27 1y0yA1 GLN 196 HB2 -0.10 0.07 0.15 -0.04 2.15 2.23 1y0yA1 GLN 196 HB3 -0.06 -0.06 -0.06 -0.04 2.02 1.79 1y0yA1 GLN 196 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 1y0yA1 GLN 196 HG3 -0.10 -0.01 -0.05 -0.04 2.39 2.19 1y0yA1 GLN 196 HE21 -0.06 -0.07 -0.08 -0.04 6.97 6.73 1y0yA1 GLN 196 HE22 -0.08 -0.01 -0.05 -0.04 7.69 7.50 1y0yA1 LEU 197 H -0.04 0.50 -0.04 -0.55 8.37 8.25 1y0yA1 LEU 197 HA 0.01 -0.07 0.39 -0.75 4.35 3.92 1y0yA1 LEU 197 HB2 0.10 0.14 0.11 -0.04 1.64 1.95 1y0yA1 LEU 197 HB3 0.10 0.07 0.08 -0.04 1.64 1.85 1y0yA1 LEU 197 HG 0.06 -0.08 -0.16 -0.04 1.64 1.41 1y0yA1 LEU 197 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1y0yA1 LEU 197 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 1y0yA1 LYS 198 H 0.01 0.17 0.15 -0.55 8.42 8.19 1y0yA1 LYS 198 HA 0.02 0.16 0.90 -0.75 4.32 4.64 1y0yA1 LYS 198 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1y0yA1 LYS 198 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 1y0yA1 LYS 198 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 1y0yA1 LYS 198 HG3 -0.00 0.30 -0.43 -0.04 1.46 1.29 1y0yA1 LYS 198 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1y0yA1 LYS 198 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1y0yA1 LYS 198 HE2 -0.01 0.11 0.00 -0.04 2.99 3.05 1y0yA1 LYS 198 HE3 -0.00 -0.10 -0.00 -0.04 2.99 2.84 1y0yA1 ASP 199 H 0.01 0.19 0.10 -0.55 8.40 8.16 1y0yA1 ASP 199 HA -0.00 0.05 0.35 -0.75 4.63 4.27 1y0yA1 ASP 199 HB2 0.00 0.11 -0.04 -0.04 2.71 2.74 1y0yA1 ASP 199 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.81 1y0yA1 ALA 200 H 0.02 0.05 -0.23 -0.55 8.40 7.69 1y0yA1 ALA 200 HA 0.02 0.12 0.50 -0.75 4.34 4.23 1y0yA1 ALA 200 HB3 0.03 0.03 -0.13 -0.04 1.41 1.30 1y0yA1 LYS 201 H 0.03 0.20 0.14 -0.55 8.42 8.25 1y0yA1 LYS 201 HA -0.03 0.05 0.60 -0.75 4.32 4.19 1y0yA1 LYS 201 HB2 -0.12 -0.04 0.27 -0.04 1.87 1.93 1y0yA1 LYS 201 HB3 -0.16 0.07 0.28 -0.04 1.79 1.94 1y0yA1 LYS 201 HG2 -0.13 -0.01 0.08 -0.04 1.46 1.36 1y0yA1 LYS 201 HG3 -0.15 0.04 0.13 -0.04 1.46 1.44 1y0yA1 LYS 201 HD2 -1.04 -0.01 0.09 -0.04 1.69 0.69 1y0yA1 LYS 201 HD3 -0.47 -0.00 0.08 -0.04 1.68 1.25 1y0yA1 LYS 201 HE2 -0.13 -0.02 0.04 -0.04 2.99 2.84 1y0yA1 LYS 201 HE3 -0.15 0.01 0.05 -0.04 2.99 2.87 1y0yA1 ALA 202 H 0.02 0.56 -0.28 -0.55 8.40 8.16 1y0yA1 ALA 202 HA 0.07 -0.02 0.06 -0.75 4.34 3.70 1y0yA1 ALA 202 HB3 0.07 0.04 -0.25 -0.04 1.41 1.23 1y0yA1 ASP 203 H 0.08 0.62 -0.18 -0.55 8.40 8.37 1y0yA1 ASP 203 HA 0.05 0.04 0.75 -0.75 4.63 4.72 1y0yA1 ASP 203 HB2 0.09 0.14 0.07 -0.04 2.71 2.96 1y0yA1 ASP 203 HB3 0.14 -0.10 0.17 -0.04 2.70 2.86 1y0yA1 VAL 204 H -0.04 0.55 0.13 -0.55 8.24 8.33 1y0yA1 VAL 204 HA -0.03 0.20 0.88 -0.75 4.13 4.42 1y0yA1 VAL 204 HB -0.22 0.04 0.12 -0.04 2.12 2.02 1y0yA1 VAL 204 HG13 -0.86 -0.02 -0.21 -0.04 0.97 -0.17 1y0yA1 VAL 204 HG23 -0.06 0.04 -0.23 -0.04 0.95 0.65 1y0yA1 TYR 205 H 0.02 0.72 0.33 -0.55 8.29 8.81 1y0yA1 TYR 205 HA 0.01 0.20 0.91 -0.75 4.56 4.93 1y0yA1 TYR 205 HB2 -0.04 0.03 0.11 -0.04 3.06 3.12 1y0yA1 TYR 205 HB3 -0.01 -0.09 -0.08 -0.04 2.98 2.76 1y0yA1 TYR 205 HD2 -0.06 0.02 -0.21 -0.04 7.15 6.85 1y0yA1 TYR 205 HE2 -0.25 -0.01 -0.13 -0.04 6.85 6.42 1y0yA1 PHE 206 H 0.13 0.75 0.26 -0.55 8.34 8.92 1y0yA1 PHE 206 HA 0.10 0.11 0.80 -0.75 4.62 4.88 1y0yA1 PHE 206 HB2 0.06 0.03 0.20 -0.04 3.15 3.40 1y0yA1 PHE 206 HB3 0.05 -0.05 -0.00 -0.04 3.06 3.02 1y0yA1 PHE 206 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 1y0yA1 PHE 206 HE2 0.00 0.03 -0.07 -0.04 7.38 7.30 1y0yA1 PHE 206 HZ -0.01 0.05 -0.17 -0.04 7.32 7.15 1y0yA1 VAL 207 H 0.21 0.77 0.40 -0.55 8.24 9.07 1y0yA1 VAL 207 HA 0.15 0.44 1.26 -0.75 4.13 5.23 1y0yA1 VAL 207 HB 0.12 -0.11 0.01 -0.04 2.12 2.09 1y0yA1 VAL 207 HG13 0.09 -0.04 -0.36 -0.04 0.97 0.62 1y0yA1 VAL 207 HG23 0.13 0.05 -0.34 -0.04 0.95 0.74 1y0yA1 ALA 208 H 0.11 0.66 0.26 -0.55 8.40 8.88 1y0yA1 ALA 208 HA 0.09 0.34 0.89 -0.75 4.34 4.90 1y0yA1 ALA 208 HB3 0.07 -0.00 0.17 -0.04 1.41 1.60 1y0yA1 THR 209 H 0.11 0.34 0.01 -0.55 8.28 8.19 1y0yA1 THR 209 HA 0.08 0.12 0.48 -0.75 4.39 4.31 1y0yA1 THR 209 HB 0.08 -0.11 -0.13 -0.04 4.32 4.12 1y0yA1 THR 209 HG23 0.09 0.07 -0.22 -0.04 1.22 1.12 1y0yA1 VAL 210 H 0.06 0.13 0.09 -0.55 8.24 7.97 1y0yA1 VAL 210 HA 0.07 0.17 0.85 -0.75 4.13 4.47 1y0yA1 VAL 210 HB 0.04 -0.09 0.08 -0.04 2.12 2.10 1y0yA1 VAL 210 HG13 0.05 0.07 -0.28 -0.04 0.97 0.76 1y0yA1 VAL 210 HG23 0.03 0.06 -0.18 -0.04 0.95 0.82 1y0yA1 GLN 211 H 0.04 0.16 0.16 -0.55 8.47 8.28 1y0yA1 GLN 211 HA 0.01 0.02 0.35 -0.75 4.36 3.98 1y0yA1 GLN 211 HB2 0.01 0.03 -0.21 -0.04 2.15 1.94 1y0yA1 GLN 211 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1y0yA1 GLN 211 HG2 0.02 -0.02 0.03 -0.04 2.40 2.38 1y0yA1 GLN 211 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.29 1y0yA1 GLN 211 HE21 -0.01 0.13 -0.00 -0.04 6.97 7.05 1y0yA1 GLN 211 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 1y0yA1 GLU 212 H -0.05 0.17 -0.21 -0.55 8.60 7.97 1y0yA1 GLU 212 HA -0.06 -0.02 0.58 -0.75 4.29 4.04 1y0yA1 GLU 212 HB2 -0.10 0.01 -0.00 -0.04 2.09 1.96 1y0yA1 GLU 212 HB3 -0.87 0.10 0.05 -0.04 1.99 1.23 1y0yA1 GLU 212 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.20 1y0yA1 GLU 212 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 1y0yA1 GLU 213 H -0.13 0.07 -0.12 -0.55 8.60 7.88 1y0yA1 GLU 213 HA -0.04 0.15 0.33 -0.75 4.29 3.98 1y0yA1 GLU 213 HB2 -0.02 -0.02 -0.12 -0.04 2.09 1.89 1y0yA1 GLU 213 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 1y0yA1 GLU 213 HG2 -0.09 -0.07 -0.07 -0.04 2.34 2.07 1y0yA1 GLU 213 HG3 0.05 0.04 -0.24 -0.04 2.34 2.15 1y0yA1 VAL 214 H -0.02 0.02 -0.67 -0.55 8.24 7.01 1y0yA1 VAL 214 HA -0.00 0.27 0.93 -0.75 4.13 4.58 1y0yA1 VAL 214 HB -0.01 0.12 0.12 -0.04 2.12 2.32 1y0yA1 VAL 214 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1y0yA1 VAL 214 HG23 -0.00 -0.04 -0.11 -0.04 0.95 0.75 1y0yA1 GLY 215 H -0.01 0.16 -0.16 -0.55 8.43 7.86 1y0yA1 GLY 215 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1y0yA1 GLY 215 HA3 0.00 0.26 0.83 -0.51 4.01 4.59 1y0yA1 LEU 216 H -0.02 0.29 0.29 -0.55 8.37 8.39 1y0yA1 LEU 216 HA -0.00 -0.16 0.33 -0.75 4.35 3.76 1y0yA1 LEU 216 HB2 0.02 0.28 0.08 -0.04 1.64 1.98 1y0yA1 LEU 216 HB3 0.03 -0.12 0.08 -0.04 1.64 1.59 1y0yA1 LEU 216 HG 0.02 0.01 -0.55 -0.04 1.64 1.07 1y0yA1 LEU 216 HD13 0.05 0.03 -0.18 -0.04 0.93 0.78 1y0yA1 LEU 216 HD23 0.02 -0.04 -0.35 -0.04 0.89 0.48 1y0yA1 ARG 217 H -0.00 0.28 -0.27 -0.55 8.46 7.91 1y0yA1 ARG 217 HA 0.00 0.22 0.34 -0.75 4.34 4.15 1y0yA1 ARG 217 HB2 0.00 -0.08 0.00 -0.04 1.90 1.78 1y0yA1 ARG 217 HB3 -0.00 0.03 -0.08 -0.04 1.80 1.70 1y0yA1 ARG 217 HG2 -0.01 0.11 -0.10 -0.04 1.67 1.63 1y0yA1 ARG 217 HG3 -0.00 -0.09 -0.29 -0.04 1.67 1.24 1y0yA1 ARG 217 HD2 -0.00 -0.11 -0.10 -0.04 3.22 2.96 1y0yA1 ARG 217 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 1y0yA1 GLY 218 H 0.02 0.36 -0.09 -0.55 8.43 8.17 1y0yA1 GLY 218 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1y0yA1 GLY 218 HA3 0.04 -0.09 0.32 -0.51 4.01 3.76 1y0yA1 ALA 219 H 0.04 0.07 -0.36 -0.55 8.40 7.61 1y0yA1 ALA 219 HA 0.06 0.05 0.33 -0.75 4.34 4.03 1y0yA1 ALA 219 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1y0yA1 ARG 220 H 0.03 0.28 -0.37 -0.55 8.46 7.85 1y0yA1 ARG 220 HA 0.04 0.12 0.30 -0.75 4.34 4.04 1y0yA1 ARG 220 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 1y0yA1 ARG 220 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 1y0yA1 ARG 220 HG2 -0.01 -0.03 -0.35 -0.04 1.67 1.24 1y0yA1 ARG 220 HG3 0.02 0.05 -0.03 -0.04 1.67 1.66 1y0yA1 ARG 220 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 1y0yA1 ARG 220 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1y0yA1 THR 221 H 0.02 0.31 -0.10 -0.55 8.28 7.96 1y0yA1 THR 221 HA 0.02 0.15 0.48 -0.75 4.39 4.29 1y0yA1 THR 221 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1y0yA1 THR 221 HG23 -0.04 0.04 0.01 -0.04 1.22 1.19 1y0yA1 SER 222 H 0.04 0.50 -0.12 -0.55 8.46 8.34 1y0yA1 SER 222 HA 0.03 0.05 0.44 -0.75 4.49 4.26 1y0yA1 SER 222 HB2 0.04 0.04 -0.08 -0.04 3.95 3.91 1y0yA1 SER 222 HB3 0.04 -0.12 0.01 -0.04 3.93 3.82 1y0yA1 ALA 223 H 0.04 0.43 -0.27 -0.55 8.40 8.05 1y0yA1 ALA 223 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1y0yA1 ALA 223 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1y0yA1 PHE 224 H 0.16 0.28 -0.35 -0.55 8.34 7.87 1y0yA1 PHE 224 HA -0.05 0.04 0.39 -0.75 4.62 4.24 1y0yA1 PHE 224 HB2 -0.03 0.08 0.14 -0.04 3.15 3.30 1y0yA1 PHE 224 HB3 -0.03 0.06 0.13 -0.04 3.06 3.17 1y0yA1 PHE 224 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.07 1y0yA1 PHE 224 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 1y0yA1 PHE 224 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 1y0yA1 GLY 225 H 0.13 0.30 -0.22 -0.55 8.43 8.08 1y0yA1 GLY 225 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 1y0yA1 GLY 225 HA3 0.03 -0.06 0.26 -0.51 4.01 3.73 1y0yA1 ILE 226 H -0.11 0.38 -0.23 -0.55 8.25 7.75 1y0yA1 ILE 226 HA -0.35 0.05 0.44 -0.75 4.18 3.55 1y0yA1 ILE 226 HB -0.19 0.00 0.02 -0.04 1.89 1.68 1y0yA1 ILE 226 HG12 -0.49 -0.02 -0.11 -0.04 1.49 0.82 1y0yA1 ILE 226 HG13 -0.16 0.05 -0.03 -0.04 1.21 1.04 1y0yA1 ILE 226 HG23 -0.63 -0.01 -0.27 -0.04 0.93 -0.03 1y0yA1 ILE 226 HD13 -0.06 -0.05 -0.19 -0.04 0.88 0.54 1y0yA1 GLU 227 H -0.18 0.49 -0.19 -0.55 8.60 8.18 1y0yA1 GLU 227 HA -0.18 0.03 0.27 -0.75 4.29 3.65 1y0yA1 GLU 227 HB2 -0.24 0.06 -0.18 -0.04 2.09 1.69 1y0yA1 GLU 227 HB3 -0.17 0.08 0.06 -0.04 1.99 1.92 1y0yA1 GLU 227 HG2 -0.15 0.01 0.02 -0.04 2.34 2.19 1y0yA1 GLU 227 HG3 -0.21 -0.03 0.00 -0.04 2.34 2.06 1y0yA1 PRO 228 HA -0.09 0.08 0.41 -0.51 4.44 4.33 1y0yA1 PRO 228 HB2 -0.02 0.14 -0.03 -0.04 2.28 2.33 1y0yA1 PRO 228 HB3 -0.06 -0.05 -0.14 -0.04 2.02 1.72 1y0yA1 PRO 228 HG2 -0.07 0.06 -0.18 -0.04 2.03 1.80 1y0yA1 PRO 228 HG3 -0.04 -0.10 -0.06 -0.04 2.03 1.79 1y0yA1 PRO 228 HD2 -0.11 0.14 0.10 -0.04 3.68 3.77 1y0yA1 PRO 228 HD3 -0.13 -0.01 -0.04 -0.04 3.65 3.42 1y0yA1 ASP 229 H -0.07 0.52 0.36 -0.55 8.40 8.66 1y0yA1 ASP 229 HA -0.25 0.14 0.70 -0.75 4.63 4.46 1y0yA1 ASP 229 HB2 -0.17 0.04 0.19 -0.04 2.71 2.72 1y0yA1 ASP 229 HB3 -0.50 -0.01 0.11 -0.04 2.70 2.26 1y0yA1 TYR 230 H -0.01 0.35 0.25 -0.55 8.29 8.33 1y0yA1 TYR 230 HA -0.15 0.32 0.83 -0.75 4.56 4.80 1y0yA1 TYR 230 HB2 0.03 -0.05 -0.02 -0.04 3.06 2.97 1y0yA1 TYR 230 HB3 -0.18 -0.03 -0.04 -0.04 2.98 2.69 1y0yA1 TYR 230 HD2 -0.12 -0.01 -0.07 -0.04 7.15 6.91 1y0yA1 TYR 230 HE2 -0.17 -0.04 -0.04 -0.04 6.85 6.56 1y0yA1 GLY 231 H -0.17 0.62 0.28 -0.55 8.43 8.61 1y0yA1 GLY 231 HA2 0.01 0.21 1.10 -0.51 4.01 4.82 1y0yA1 GLY 231 HA3 -0.05 -0.03 0.23 -0.51 4.01 3.65 1y0yA1 PHE 232 H 0.16 0.70 0.40 -0.55 8.34 9.05 1y0yA1 PHE 232 HA 0.09 0.31 0.99 -0.75 4.62 5.25 1y0yA1 PHE 232 HB2 0.08 0.04 0.07 -0.04 3.15 3.30 1y0yA1 PHE 232 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.03 1y0yA1 PHE 232 HD2 0.09 -0.02 -0.24 -0.04 7.28 7.07 1y0yA1 PHE 232 HE2 0.12 0.00 -0.17 -0.04 7.38 7.30 1y0yA1 PHE 232 HZ 0.17 0.03 -0.13 -0.04 7.32 7.34 1y0yA1 ALA 233 H 0.20 0.43 0.42 -0.55 8.40 8.91 1y0yA1 ALA 233 HA 0.15 0.24 1.08 -0.75 4.34 5.06 1y0yA1 ALA 233 HB3 0.12 -0.04 0.03 -0.04 1.41 1.48 1y0yA1 ILE 234 H 0.12 0.68 0.38 -0.55 8.25 8.88 1y0yA1 ILE 234 HA 0.09 0.46 1.02 -0.75 4.18 4.99 1y0yA1 ILE 234 HB 0.08 -0.02 0.12 -0.04 1.89 2.02 1y0yA1 ILE 234 HG12 0.08 0.06 -0.05 -0.04 1.49 1.53 1y0yA1 ILE 234 HG13 0.12 -0.07 -0.38 -0.04 1.21 0.83 1y0yA1 ILE 234 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.88 1y0yA1 ILE 234 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 1y0yA1 ASP 235 H 0.07 0.53 0.32 -0.55 8.40 8.77 1y0yA1 ASP 235 HA 0.05 0.07 0.72 -0.75 4.63 4.71 1y0yA1 ASP 235 HB2 0.13 -0.09 -0.19 -0.04 2.71 2.52 1y0yA1 ASP 235 HB3 0.10 0.13 -0.04 -0.04 2.70 2.85 1y0yA1 VAL 236 H 0.08 0.07 0.21 -0.55 8.24 8.04 1y0yA1 VAL 236 HA 0.03 0.20 0.89 -0.75 4.13 4.48 1y0yA1 VAL 236 HB 0.04 0.18 0.05 -0.04 2.12 2.35 1y0yA1 VAL 236 HG13 0.05 -0.05 -0.10 -0.04 0.97 0.83 1y0yA1 VAL 236 HG23 0.10 -0.04 -0.02 -0.04 0.95 0.95 1y0yA1 THR 237 H 0.01 0.52 0.10 -0.55 8.28 8.36 1y0yA1 THR 237 HA 0.02 0.15 0.70 -0.75 4.39 4.50 1y0yA1 THR 237 HB 0.03 -0.00 -0.28 -0.04 4.32 4.03 1y0yA1 THR 237 HG23 0.01 0.03 -0.42 -0.04 1.22 0.80 1y0yA1 ILE 238 H -0.01 0.11 0.06 -0.55 8.25 7.86 1y0yA1 ILE 238 HA -0.04 0.11 0.50 -0.75 4.18 3.99 1y0yA1 ILE 238 HB -0.03 0.00 0.10 -0.04 1.89 1.92 1y0yA1 ILE 238 HG12 -0.02 -0.09 0.05 -0.04 1.49 1.39 1y0yA1 ILE 238 HG13 -0.03 0.04 0.01 -0.04 1.21 1.20 1y0yA1 ILE 238 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.63 1y0yA1 ILE 238 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1y0yA1 ALA 239 H -0.09 0.48 0.23 -0.55 8.40 8.47 1y0yA1 ALA 239 HA -0.12 0.27 0.82 -0.75 4.34 4.55 1y0yA1 ALA 239 HB3 -0.11 -0.06 -0.20 -0.04 1.41 0.99 1y0yA1 ALA 240 H -0.14 0.79 0.19 -0.55 8.40 8.69 1y0yA1 ALA 240 HA -0.11 0.12 0.91 -0.75 4.34 4.51 1y0yA1 ALA 240 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 1y0yA1 ASP 241 H -0.18 0.08 -0.31 -0.55 8.40 7.44 1y0yA1 ASP 241 HA -0.15 0.15 0.56 -0.75 4.63 4.44 1y0yA1 ASP 241 HB2 -0.08 0.02 0.17 -0.04 2.71 2.78 1y0yA1 ASP 241 HB3 -0.54 0.11 0.14 -0.04 2.70 2.37 1y0yA1 ILE 242 H -0.05 0.59 -0.29 -0.55 8.25 7.96 1y0yA1 ILE 242 HA 0.01 0.17 0.84 -0.75 4.18 4.44 1y0yA1 ILE 242 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1y0yA1 ILE 242 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.34 1y0yA1 ILE 242 HG13 0.02 0.16 -0.24 -0.04 1.21 1.12 1y0yA1 ILE 242 HG23 0.00 -0.04 -0.23 -0.04 0.93 0.62 1y0yA1 ILE 242 HD13 0.08 -0.02 -0.00 -0.04 0.88 0.90 1y0yA1 PRO 243 HA 0.01 -0.00 0.44 -0.51 4.44 4.38 1y0yA1 PRO 243 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1y0yA1 PRO 243 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1y0yA1 PRO 243 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1y0yA1 PRO 243 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1y0yA1 PRO 243 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 1y0yA1 PRO 243 HD3 0.04 0.13 0.22 -0.04 3.65 4.00 1y0yA1 GLY 244 H 0.01 0.11 0.15 -0.55 8.43 8.15 1y0yA1 GLY 244 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 1y0yA1 GLY 244 HA3 0.01 0.11 0.48 -0.51 4.01 4.09 1y0yA1 THR 245 H -0.00 0.35 -0.29 -0.55 8.28 7.79 1y0yA1 THR 245 HA -0.03 0.15 0.78 -0.75 4.39 4.54 1y0yA1 THR 245 HB -0.04 0.04 0.16 -0.04 4.32 4.44 1y0yA1 THR 245 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.98 1y0yA1 PRO 246 HA 0.03 0.04 0.43 -0.51 4.44 4.43 1y0yA1 PRO 246 HB2 -0.23 -0.09 0.03 -0.04 2.28 1.96 1y0yA1 PRO 246 HB3 0.13 0.03 0.10 -0.04 2.02 2.23 1y0yA1 PRO 246 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1y0yA1 PRO 246 HG3 0.02 0.08 0.07 -0.04 2.03 2.17 1y0yA1 PRO 246 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 1y0yA1 PRO 246 HD3 -0.02 0.36 0.33 -0.04 3.65 4.27 1y0yA1 GLU 247 H 0.07 0.15 0.17 -0.55 8.60 8.44 1y0yA1 GLU 247 HA 0.05 0.14 0.35 -0.75 4.29 4.07 1y0yA1 GLU 247 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1y0yA1 GLU 247 HB3 0.08 0.04 0.00 -0.04 1.99 2.08 1y0yA1 GLU 247 HG2 0.07 0.04 0.05 -0.04 2.34 2.46 1y0yA1 GLU 247 HG3 0.05 -0.01 0.11 -0.04 2.34 2.45 1y0yA1 HIS 248 H 0.29 0.07 -0.20 -0.55 8.41 8.03 1y0yA1 HIS 248 HA 0.02 0.14 0.46 -0.75 4.63 4.50 1y0yA1 HIS 248 HB2 0.01 0.04 0.12 -0.04 3.26 3.40 1y0yA1 HIS 248 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 1y0yA1 HIS 248 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 1y0yA1 HIS 248 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1y0yA1 LYS 249 H -0.25 0.49 -0.53 -0.55 8.42 7.58 1y0yA1 LYS 249 HA -0.16 0.18 0.90 -0.75 4.32 4.48 1y0yA1 LYS 249 HB2 -0.22 0.12 0.04 -0.04 1.87 1.77 1y0yA1 LYS 249 HB3 -0.15 -0.04 0.15 -0.04 1.79 1.71 1y0yA1 LYS 249 HG2 -0.37 0.04 -0.10 -0.04 1.46 0.98 1y0yA1 LYS 249 HG3 -1.11 -0.11 -0.15 -0.04 1.46 0.05 1y0yA1 LYS 249 HD2 -0.13 -0.01 -0.00 -0.04 1.69 1.51 1y0yA1 LYS 249 HD3 -0.15 0.03 0.04 -0.04 1.68 1.56 1y0yA1 LYS 249 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 1y0yA1 LYS 249 HE3 -0.09 0.01 0.05 -0.04 2.99 2.91 1y0yA1 GLN 250 H -0.07 0.37 -0.23 -0.55 8.47 7.99 1y0yA1 GLN 250 HA -0.12 0.11 0.42 -0.75 4.36 4.02 1y0yA1 GLN 250 HB2 -0.13 0.12 -0.02 -0.04 2.15 2.07 1y0yA1 GLN 250 HB3 -0.38 -0.08 -0.15 -0.04 2.02 1.36 1y0yA1 GLN 250 HG2 -0.11 0.24 -0.12 -0.04 2.40 2.37 1y0yA1 GLN 250 HG3 -0.06 0.14 -0.16 -0.04 2.39 2.26 1y0yA1 GLN 250 HE21 0.05 -0.08 -0.06 -0.04 6.97 6.84 1y0yA1 GLN 250 HE22 -0.00 0.29 -0.19 -0.04 7.69 7.75 1y0yA1 VAL 251 H -0.04 0.15 -0.32 -0.55 8.24 7.48 1y0yA1 VAL 251 HA -0.01 0.05 0.36 -0.75 4.13 3.77 1y0yA1 VAL 251 HB -0.06 0.21 0.21 -0.04 2.12 2.44 1y0yA1 VAL 251 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 1y0yA1 VAL 251 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 1y0yA1 THR 252 H -0.11 0.54 0.37 -0.55 8.28 8.53 1y0yA1 THR 252 HA 0.07 0.20 0.61 -0.75 4.39 4.51 1y0yA1 THR 252 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 1y0yA1 THR 252 HG23 0.02 -0.01 -0.31 -0.04 1.22 0.88 1y0yA1 HIS 253 H 0.14 0.26 0.06 -0.55 8.41 8.33 1y0yA1 HIS 253 HA -0.04 0.12 0.93 -0.75 4.63 4.89 1y0yA1 HIS 253 HB2 -0.03 0.00 0.01 -0.04 3.26 3.21 1y0yA1 HIS 253 HB3 -0.03 0.10 -0.03 -0.04 3.20 3.19 1y0yA1 HIS 253 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 1y0yA1 HIS 253 HE1 -0.01 0.04 -0.18 -0.04 7.75 7.56 1y0yA1 LEU 254 H -0.01 0.17 0.09 -0.55 8.37 8.07 1y0yA1 LEU 254 HA -0.01 0.02 0.45 -0.75 4.35 4.05 1y0yA1 LEU 254 HB2 -0.01 0.06 0.07 -0.04 1.64 1.73 1y0yA1 LEU 254 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1y0yA1 LEU 254 HG -0.07 0.01 -0.01 -0.04 1.64 1.53 1y0yA1 LEU 254 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1y0yA1 LEU 254 HD23 -0.06 -0.04 -0.15 -0.04 0.89 0.60 1y0yA1 GLY 255 H -0.01 0.07 0.20 -0.55 8.43 8.14 1y0yA1 GLY 255 HA2 -0.04 -0.12 0.34 -0.51 4.01 3.68 1y0yA1 GLY 255 HA3 -0.03 0.18 0.48 -0.51 4.01 4.13 1y0yA1 LYS 256 H 0.00 0.35 -0.38 -0.55 8.42 7.84 1y0yA1 LYS 256 HA -0.05 0.21 0.73 -0.75 4.32 4.45 1y0yA1 LYS 256 HB2 0.01 0.05 -0.01 -0.04 1.87 1.88 1y0yA1 LYS 256 HB3 -0.07 0.03 0.09 -0.04 1.79 1.80 1y0yA1 LYS 256 HG2 0.00 0.03 -0.28 -0.04 1.46 1.18 1y0yA1 LYS 256 HG3 -0.11 -0.03 -0.07 -0.04 1.46 1.20 1y0yA1 LYS 256 HD2 -0.09 0.01 -0.02 -0.04 1.69 1.55 1y0yA1 LYS 256 HD3 -0.05 0.10 -0.21 -0.04 1.68 1.48 1y0yA1 LYS 256 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.84 1y0yA1 LYS 256 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 1y0yA1 GLY 257 H -0.02 -0.15 -0.41 -0.55 8.43 7.31 1y0yA1 GLY 257 HA2 -0.00 0.04 0.10 -0.51 4.01 3.64 1y0yA1 GLY 257 HA3 -0.01 0.25 0.31 -0.51 4.01 4.05 1y0yA1 THR 258 H 0.04 0.44 0.19 -0.55 8.28 8.40 1y0yA1 THR 258 HA 0.02 0.05 0.57 -0.75 4.39 4.28 1y0yA1 THR 258 HB 0.02 -0.05 -0.13 -0.04 4.32 4.11 1y0yA1 THR 258 HG23 0.05 0.07 -0.07 -0.04 1.22 1.23 1y0yA1 ALA 259 H 0.04 0.60 0.33 -0.55 8.40 8.82 1y0yA1 ALA 259 HA 0.08 0.35 0.94 -0.75 4.34 4.95 1y0yA1 ALA 259 HB3 0.04 -0.04 -0.08 -0.04 1.41 1.28 1y0yA1 ILE 260 H 0.11 0.68 0.35 -0.55 8.25 8.84 1y0yA1 ILE 260 HA 0.06 0.14 0.82 -0.75 4.18 4.45 1y0yA1 ILE 260 HB 0.08 -0.03 0.14 -0.04 1.89 2.04 1y0yA1 ILE 260 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 1y0yA1 ILE 260 HG13 0.07 0.01 -0.10 -0.04 1.21 1.14 1y0yA1 ILE 260 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1y0yA1 ILE 260 HD13 -0.22 0.02 -0.18 -0.04 0.88 0.46 1y0yA1 LYS 261 H 0.07 0.58 0.29 -0.55 8.42 8.80 1y0yA1 LYS 261 HA 0.05 0.06 0.58 -0.75 4.32 4.26 1y0yA1 LYS 261 HB2 0.06 -0.02 -0.09 -0.04 1.87 1.78 1y0yA1 LYS 261 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 1y0yA1 LYS 261 HG2 0.03 0.03 -0.43 -0.04 1.46 1.05 1y0yA1 LYS 261 HG3 0.04 0.02 -0.22 -0.04 1.46 1.25 1y0yA1 LYS 261 HD2 0.03 -0.01 -0.25 -0.04 1.69 1.41 1y0yA1 LYS 261 HD3 0.03 -0.04 -0.29 -0.04 1.68 1.34 1y0yA1 LYS 261 HE2 0.06 0.06 -0.24 -0.04 2.99 2.82 1y0yA1 LYS 261 HE3 0.05 -0.13 -0.22 -0.04 2.99 2.65 1y0yA1 ILE 262 H 0.04 0.72 0.44 -0.55 8.25 8.90 1y0yA1 ILE 262 HA 0.04 0.10 0.74 -0.75 4.18 4.30 1y0yA1 ILE 262 HB 0.03 0.04 0.19 -0.04 1.89 2.11 1y0yA1 ILE 262 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 1y0yA1 ILE 262 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 1y0yA1 ILE 262 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1y0yA1 ILE 262 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.82 1y0yA1 MET 263 H 0.02 0.27 0.32 -0.55 8.47 8.53 1y0yA1 MET 263 HA -0.00 0.09 0.47 -0.75 4.52 4.32 1y0yA1 MET 263 HB2 -0.00 0.16 0.25 -0.04 2.15 2.51 1y0yA1 MET 263 HB3 -0.00 0.13 -0.00 -0.04 2.03 2.12 1y0yA1 MET 263 HG2 0.01 -0.11 -0.06 -0.04 2.63 2.43 1y0yA1 MET 263 HG3 0.01 0.01 -0.23 -0.04 2.56 2.31 1y0yA1 MET 263 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.98 1y0yA1 ASP 264 H 0.00 0.56 0.31 -0.55 8.40 8.73 1y0yA1 ASP 264 HA 0.02 0.27 0.69 -0.75 4.63 4.85 1y0yA1 ASP 264 HB2 0.02 0.22 0.17 -0.04 2.71 3.08 1y0yA1 ASP 264 HB3 0.02 -0.05 -0.05 -0.04 2.70 2.58 1y0yA1 ARG 265 H 0.02 0.76 0.13 -0.55 8.46 8.82 1y0yA1 ARG 265 HA 0.02 0.12 0.37 -0.75 4.34 4.10 1y0yA1 ARG 265 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1y0yA1 ARG 265 HB3 0.03 0.12 -0.10 -0.04 1.80 1.81 1y0yA1 ARG 265 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 1y0yA1 ARG 265 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 1y0yA1 ARG 265 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 1y0yA1 ARG 265 HD3 0.02 0.03 0.12 -0.04 3.22 3.35 1y0yA1 SER 266 H 0.03 -0.02 -0.27 -0.55 8.46 7.65 1y0yA1 SER 266 HA 0.06 0.28 0.77 -0.75 4.49 4.84 1y0yA1 SER 266 HB2 0.07 0.07 0.11 -0.04 3.95 4.15 1y0yA1 SER 266 HB3 0.05 -0.01 0.09 -0.04 3.93 4.01 1y0yA1 VAL 267 H 0.00 0.21 -0.19 -0.55 8.24 7.72 1y0yA1 VAL 267 HA -0.10 0.20 0.46 -0.75 4.13 3.94 1y0yA1 VAL 267 HB -0.10 0.11 -0.51 -0.04 2.12 1.58 1y0yA1 VAL 267 HG13 -0.03 -0.08 -0.32 -0.04 0.97 0.50 1y0yA1 VAL 267 HG23 -0.61 0.02 -0.37 -0.04 0.95 -0.06 1y0yA1 ILE 268 H -0.17 0.28 0.03 -0.55 8.25 7.84 1y0yA1 ILE 268 HA -0.04 0.15 0.95 -0.75 4.18 4.48 1y0yA1 ILE 268 HB -0.05 -0.03 0.18 -0.04 1.89 1.95 1y0yA1 ILE 268 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 1y0yA1 ILE 268 HG13 -0.01 -0.05 -0.18 -0.04 1.21 0.93 1y0yA1 ILE 268 HG23 -0.03 0.04 -0.02 -0.04 0.93 0.87 1y0yA1 ILE 268 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 1y0yA1 CYS 269 H -0.03 0.32 -0.03 -0.55 8.50 8.22 1y0yA1 CYS 269 HA -0.05 0.00 0.39 -0.75 4.58 4.18 1y0yA1 CYS 269 HB2 0.03 0.13 0.11 -0.04 2.97 3.21 1y0yA1 CYS 269 HB3 0.05 0.00 0.15 -0.04 2.97 3.13 1y0yA1 HIS 270 H 0.09 0.37 0.36 -0.55 8.41 8.69 1y0yA1 HIS 270 HA -0.00 0.16 0.52 -0.75 4.63 4.55 1y0yA1 HIS 270 HB2 -0.01 0.00 0.31 -0.04 3.26 3.53 1y0yA1 HIS 270 HB3 0.01 -0.11 0.21 -0.04 3.20 3.26 1y0yA1 HIS 270 HD2 0.00 0.08 0.10 -0.04 6.97 7.10 1y0yA1 HIS 270 HE1 0.01 0.04 0.06 -0.04 7.75 7.80 1y0yA1 PRO 271 HA 0.06 0.07 0.45 -0.51 4.44 4.51 1y0yA1 PRO 271 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.31 1y0yA1 PRO 271 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1y0yA1 PRO 271 HG2 -0.09 0.03 0.12 -0.04 2.03 2.04 1y0yA1 PRO 271 HG3 -0.04 0.11 0.14 -0.04 2.03 2.20 1y0yA1 PRO 271 HD2 -0.51 0.04 0.26 -0.04 3.68 3.43 1y0yA1 PRO 271 HD3 -0.19 0.30 0.29 -0.04 3.65 4.02 1y0yA1 THR 272 H 0.56 0.13 -0.22 -0.55 8.28 8.20 1y0yA1 THR 272 HA 0.14 0.11 0.46 -0.75 4.39 4.34 1y0yA1 THR 272 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 1y0yA1 THR 272 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.11 1y0yA1 ILE 273 H 0.22 0.17 -0.19 -0.55 8.25 7.89 1y0yA1 ILE 273 HA 0.24 0.09 0.41 -0.75 4.18 4.17 1y0yA1 ILE 273 HB 0.14 0.16 0.06 -0.04 1.89 2.20 1y0yA1 ILE 273 HG12 -0.17 0.05 -0.09 -0.04 1.49 1.24 1y0yA1 ILE 273 HG13 -0.16 -0.10 -0.04 -0.04 1.21 0.87 1y0yA1 ILE 273 HG23 0.33 -0.01 -0.20 -0.04 0.93 1.01 1y0yA1 ILE 273 HD13 -0.10 0.02 -0.22 -0.04 0.88 0.54 1y0yA1 VAL 274 H 0.16 0.53 -0.14 -0.55 8.24 8.24 1y0yA1 VAL 274 HA 0.12 0.01 0.34 -0.75 4.13 3.85 1y0yA1 VAL 274 HB 0.08 0.08 0.12 -0.04 2.12 2.37 1y0yA1 VAL 274 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 1y0yA1 VAL 274 HG23 0.08 0.08 -0.06 -0.04 0.95 1.01 1y0yA1 ARG 275 H 0.12 0.54 -0.14 -0.55 8.46 8.43 1y0yA1 ARG 275 HA 0.03 0.02 0.46 -0.75 4.34 4.10 1y0yA1 ARG 275 HB2 0.10 0.10 0.10 -0.04 1.90 2.16 1y0yA1 ARG 275 HB3 0.06 -0.03 0.06 -0.04 1.80 1.84 1y0yA1 ARG 275 HG2 0.07 0.17 0.11 -0.04 1.67 1.98 1y0yA1 ARG 275 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 1y0yA1 ARG 275 HD2 0.04 -0.00 0.00 -0.04 3.22 3.22 1y0yA1 ARG 275 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.07 1y0yA1 TRP 276 H 0.29 0.40 -0.35 -0.55 7.97 7.76 1y0yA1 TRP 276 HA -0.03 0.03 0.44 -0.75 4.62 4.30 1y0yA1 TRP 276 HB2 -0.02 0.06 0.10 -0.04 3.23 3.34 1y0yA1 TRP 276 HB3 -0.01 0.05 0.19 -0.04 3.23 3.42 1y0yA1 TRP 276 HD1 -0.04 -0.01 -0.01 -0.04 7.22 7.11 1y0yA1 TRP 276 HE1 -0.07 0.05 -0.10 -0.04 10.20 10.04 1y0yA1 TRP 276 HE3 0.04 0.04 -0.05 -0.04 7.59 7.58 1y0yA1 TRP 276 HZ2 -0.10 0.01 -0.39 -0.04 7.44 6.91 1y0yA1 TRP 276 HZ3 0.08 -0.05 -0.10 -0.04 7.13 7.02 1y0yA1 TRP 276 HH2 -0.12 0.19 -0.02 -0.04 7.19 7.20 1y0yA1 LEU 277 H 0.14 0.63 -0.16 -0.55 8.37 8.43 1y0yA1 LEU 277 HA -0.57 0.05 0.41 -0.75 4.35 3.48 1y0yA1 LEU 277 HB2 -0.01 0.15 0.14 -0.04 1.64 1.89 1y0yA1 LEU 277 HB3 -0.13 -0.07 -0.05 -0.04 1.64 1.35 1y0yA1 LEU 277 HG 0.33 0.13 0.01 -0.04 1.64 2.07 1y0yA1 LEU 277 HD13 0.22 -0.03 -0.10 -0.04 0.93 0.98 1y0yA1 LEU 277 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 1y0yA1 GLU 278 H -0.12 0.46 -0.18 -0.55 8.60 8.21 1y0yA1 GLU 278 HA -0.64 0.02 0.38 -0.75 4.29 3.29 1y0yA1 GLU 278 HB2 -0.16 0.01 0.08 -0.04 2.09 1.97 1y0yA1 GLU 278 HB3 -0.10 0.09 0.16 -0.04 1.99 2.09 1y0yA1 GLU 278 HG2 -0.12 0.01 -0.22 -0.04 2.34 1.97 1y0yA1 GLU 278 HG3 -0.48 -0.03 -0.00 -0.04 2.34 1.79 1y0yA1 GLU 279 H -0.15 0.60 -0.19 -0.55 8.60 8.32 1y0yA1 GLU 279 HA -0.11 0.00 0.45 -0.75 4.29 3.88 1y0yA1 GLU 279 HB2 -0.08 0.12 0.16 -0.04 2.09 2.25 1y0yA1 GLU 279 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1y0yA1 GLU 279 HG2 -0.01 0.17 0.08 -0.04 2.34 2.54 1y0yA1 GLU 279 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1y0yA1 LEU 280 H -0.36 0.46 -0.29 -0.55 8.37 7.64 1y0yA1 LEU 280 HA -0.20 0.03 0.43 -0.75 4.35 3.85 1y0yA1 LEU 280 HB2 -0.56 0.10 0.16 -0.04 1.64 1.30 1y0yA1 LEU 280 HB3 -0.29 -0.04 -0.10 -0.04 1.64 1.17 1y0yA1 LEU 280 HG -0.96 0.08 -0.01 -0.04 1.64 0.71 1y0yA1 LEU 280 HD13 -1.16 -0.02 -0.18 -0.04 0.93 -0.48 1y0yA1 LEU 280 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 1y0yA1 ALA 281 H -0.29 0.51 -0.21 -0.55 8.40 7.86 1y0yA1 ALA 281 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 1y0yA1 ALA 281 HB3 -0.28 0.08 0.06 -0.04 1.41 1.23 1y0yA1 LYS 282 H -0.15 0.45 -0.18 -0.55 8.42 7.99 1y0yA1 LYS 282 HA 0.06 0.02 0.41 -0.75 4.32 4.05 1y0yA1 LYS 282 HB2 -0.06 0.10 0.17 -0.04 1.87 2.04 1y0yA1 LYS 282 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.69 1y0yA1 LYS 282 HG2 0.16 -0.05 0.02 -0.04 1.46 1.55 1y0yA1 LYS 282 HG3 -0.02 0.21 0.07 -0.04 1.46 1.69 1y0yA1 LYS 282 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1y0yA1 LYS 282 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1y0yA1 LYS 282 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 1y0yA1 LYS 282 HE3 0.10 0.00 -0.08 -0.04 2.99 2.97 1y0yA1 LYS 283 H -0.13 0.54 -0.14 -0.55 8.42 8.14 1y0yA1 LYS 283 HA -0.14 -0.01 0.39 -0.75 4.32 3.82 1y0yA1 LYS 283 HB2 -0.17 0.01 0.13 -0.04 1.87 1.80 1y0yA1 LYS 283 HB3 -0.33 0.09 0.14 -0.04 1.79 1.65 1y0yA1 LYS 283 HG2 -0.59 0.02 -0.17 -0.04 1.46 0.68 1y0yA1 LYS 283 HG3 -0.21 -0.06 0.05 -0.04 1.46 1.20 1y0yA1 LYS 283 HD2 -0.14 -0.03 -0.01 -0.04 1.69 1.47 1y0yA1 LYS 283 HD3 -0.27 0.02 -0.03 -0.04 1.68 1.36 1y0yA1 LYS 283 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.80 1y0yA1 LYS 283 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1y0yA1 HIS 284 H -0.07 0.44 -0.30 -0.55 8.41 7.94 1y0yA1 HIS 284 HA -0.04 0.14 0.77 -0.75 4.63 4.75 1y0yA1 HIS 284 HB2 -0.08 0.06 0.03 -0.04 3.26 3.24 1y0yA1 HIS 284 HB3 -0.05 -0.06 0.10 -0.04 3.20 3.16 1y0yA1 HIS 284 HD2 -0.14 0.09 0.01 -0.04 6.97 6.88 1y0yA1 HIS 284 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 1y0yA1 GLU 285 H -0.01 0.34 -0.50 -0.55 8.60 7.89 1y0yA1 GLU 285 HA 0.02 0.03 0.29 -0.75 4.29 3.88 1y0yA1 GLU 285 HB2 0.02 0.11 -0.02 -0.04 2.09 2.16 1y0yA1 GLU 285 HB3 0.01 -0.10 0.15 -0.04 1.99 2.01 1y0yA1 GLU 285 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1y0yA1 GLU 285 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.08 1y0yA1 ILE 286 H 0.05 0.66 -0.03 -0.55 8.25 8.38 1y0yA1 ILE 286 HA 0.02 0.15 0.80 -0.75 4.18 4.40 1y0yA1 ILE 286 HB 0.01 -0.08 0.09 -0.04 1.89 1.88 1y0yA1 ILE 286 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.35 1y0yA1 ILE 286 HG13 0.04 0.11 -0.35 -0.04 1.21 0.97 1y0yA1 ILE 286 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1y0yA1 ILE 286 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 1y0yA1 PRO 287 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1y0yA1 PRO 287 HB2 -0.03 0.02 -0.23 -0.04 2.28 2.00 1y0yA1 PRO 287 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1y0yA1 PRO 287 HG2 -0.00 -0.13 0.11 -0.04 2.03 1.97 1y0yA1 PRO 287 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 1y0yA1 PRO 287 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 1y0yA1 PRO 287 HD3 0.00 0.24 0.17 -0.04 3.65 4.02 1y0yA1 TYR 288 H -0.21 0.26 0.29 -0.55 8.29 8.08 1y0yA1 TYR 288 HA -0.01 0.11 0.73 -0.75 4.56 4.63 1y0yA1 TYR 288 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.07 1y0yA1 TYR 288 HB3 -0.03 0.07 -0.27 -0.04 2.98 2.71 1y0yA1 TYR 288 HD2 -0.02 0.11 -0.18 -0.04 7.15 7.02 1y0yA1 TYR 288 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.69 1y0yA1 GLN 289 H 0.14 0.57 0.31 -0.55 8.47 8.95 1y0yA1 GLN 289 HA -0.12 0.11 0.70 -0.75 4.36 4.30 1y0yA1 GLN 289 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1y0yA1 GLN 289 HB3 -0.06 0.15 -0.12 -0.04 2.02 1.94 1y0yA1 GLN 289 HG2 0.03 0.12 -0.42 -0.04 2.40 2.09 1y0yA1 GLN 289 HG3 0.04 -0.08 -0.24 -0.04 2.39 2.07 1y0yA1 GLN 289 HE21 0.03 0.22 0.00 -0.04 6.97 7.19 1y0yA1 GLN 289 HE22 0.01 0.54 -0.24 -0.04 7.69 7.97 1y0yA1 LEU 290 H 0.05 0.16 0.17 -0.55 8.37 8.20 1y0yA1 LEU 290 HA 0.11 0.21 0.91 -0.75 4.35 4.82 1y0yA1 LEU 290 HB2 0.07 -0.01 0.14 -0.04 1.64 1.79 1y0yA1 LEU 290 HB3 0.07 0.02 0.01 -0.04 1.64 1.71 1y0yA1 LEU 290 HG 0.20 -0.04 -0.03 -0.04 1.64 1.72 1y0yA1 LEU 290 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 1y0yA1 LEU 290 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 1y0yA1 GLU 291 H 0.06 0.67 0.29 -0.55 8.60 9.07 1y0yA1 GLU 291 HA 0.04 0.28 0.99 -0.75 4.29 4.84 1y0yA1 GLU 291 HB2 0.04 0.03 -0.24 -0.04 2.09 1.87 1y0yA1 GLU 291 HB3 0.05 -0.01 -0.25 -0.04 1.99 1.74 1y0yA1 GLU 291 HG2 0.03 0.02 -0.61 -0.04 2.34 1.74 1y0yA1 GLU 291 HG3 0.02 0.03 -0.21 -0.04 2.34 2.14 1y0yA1 ILE 292 H 0.03 0.35 0.18 -0.55 8.25 8.25 1y0yA1 ILE 292 HA 0.02 0.21 0.96 -0.75 4.18 4.62 1y0yA1 ILE 292 HB 0.03 0.00 0.10 -0.04 1.89 1.98 1y0yA1 ILE 292 HG12 0.03 0.00 0.04 -0.04 1.49 1.51 1y0yA1 ILE 292 HG13 0.03 -0.07 -0.47 -0.04 1.21 0.66 1y0yA1 ILE 292 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 1y0yA1 ILE 292 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 1y0yA1 LEU 293 H 0.02 0.68 0.34 -0.55 8.37 8.85 1y0yA1 LEU 293 HA 0.01 0.15 0.98 -0.75 4.35 4.73 1y0yA1 LEU 293 HB2 0.02 0.03 0.19 -0.04 1.64 1.83 1y0yA1 LEU 293 HB3 0.01 -0.12 -0.07 -0.04 1.64 1.43 1y0yA1 LEU 293 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 1y0yA1 LEU 293 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1y0yA1 LEU 293 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 1y0yA1 LEU 294 H 0.01 0.14 0.13 -0.55 8.37 8.10 1y0yA1 LEU 294 HA 0.02 0.14 0.44 -0.75 4.35 4.19 1y0yA1 LEU 294 HB2 0.01 -0.07 0.11 -0.04 1.64 1.65 1y0yA1 LEU 294 HB3 0.02 0.04 0.03 -0.04 1.64 1.68 1y0yA1 LEU 294 HG 0.02 0.02 0.03 -0.04 1.64 1.66 1y0yA1 LEU 294 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1y0yA1 LEU 294 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1y0yA1 GLY 295 H 0.01 -0.06 -0.19 -0.55 8.43 7.64 1y0yA1 GLY 295 HA2 0.02 0.29 0.84 -0.51 4.01 4.66 1y0yA1 GLY 295 HA3 0.02 -0.04 0.36 -0.51 4.01 3.83 1y0yA1 GLY 296 H 0.02 0.13 0.09 -0.55 8.43 8.12 1y0yA1 GLY 296 HA2 0.02 0.04 0.39 -0.51 4.01 3.94 1y0yA1 GLY 296 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1y0yA1 GLY 297 H 0.04 0.26 0.17 -0.55 8.43 8.35 1y0yA1 GLY 297 HA2 0.04 0.07 0.71 -0.51 4.01 4.32 1y0yA1 GLY 297 HA3 0.04 0.10 0.21 -0.51 4.01 3.85 1y0yA1 THR 298 H 0.05 0.24 0.12 -0.55 8.28 8.15 1y0yA1 THR 298 HA 0.08 0.21 0.80 -0.75 4.39 4.73 1y0yA1 THR 298 HB 0.09 -0.05 0.02 -0.04 4.32 4.35 1y0yA1 THR 298 HG23 0.07 0.03 -0.30 -0.04 1.22 0.98 1y0yA1 ASP 299 H 0.11 0.21 0.10 -0.55 8.40 8.27 1y0yA1 ASP 299 HA 0.07 0.08 0.34 -0.75 4.63 4.36 1y0yA1 ASP 299 HB2 0.12 0.06 0.08 -0.04 2.71 2.93 1y0yA1 ASP 299 HB3 0.10 0.10 -0.05 -0.04 2.70 2.80 1y0yA1 ALA 300 H 0.09 0.05 -0.43 -0.55 8.40 7.56 1y0yA1 ALA 300 HA 0.09 0.09 0.29 -0.75 4.34 4.05 1y0yA1 ALA 300 HB3 0.04 0.03 -0.14 -0.04 1.41 1.30 1y0yA1 GLY 301 H 0.09 0.37 -0.40 -0.55 8.43 7.95 1y0yA1 GLY 301 HA2 0.25 0.23 0.21 -0.51 4.01 4.19 1y0yA1 GLY 301 HA3 0.12 -0.03 0.20 -0.51 4.01 3.79 1y0yA1 ALA 302 H 0.10 0.27 -0.46 -0.55 8.40 7.77 1y0yA1 ALA 302 HA 0.01 0.22 0.74 -0.75 4.34 4.56 1y0yA1 ALA 302 HB3 0.04 -0.03 -0.01 -0.04 1.41 1.37 1y0yA1 ILE 303 H 0.08 0.31 0.03 -0.55 8.25 8.13 1y0yA1 ILE 303 HA 0.03 0.06 0.27 -0.75 4.18 3.79 1y0yA1 ILE 303 HB 0.08 -0.05 0.05 -0.04 1.89 1.93 1y0yA1 ILE 303 HG12 0.05 0.05 -0.04 -0.04 1.49 1.51 1y0yA1 ILE 303 HG13 0.07 0.07 -0.04 -0.04 1.21 1.27 1y0yA1 ILE 303 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 1y0yA1 ILE 303 HD13 0.08 -0.04 -0.19 -0.04 0.88 0.68 1y0yA1 HIS 304 H 0.25 0.47 -0.13 -0.55 8.41 8.45 1y0yA1 HIS 304 HA -0.02 0.17 0.42 -0.75 4.63 4.44 1y0yA1 HIS 304 HB2 0.00 0.11 0.18 -0.04 3.26 3.52 1y0yA1 HIS 304 HB3 0.00 -0.11 0.08 -0.04 3.20 3.13 1y0yA1 HIS 304 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.84 1y0yA1 HIS 304 HE1 0.01 0.24 0.16 -0.04 7.75 8.12 1y0yA1 LEU 305 H -0.24 0.26 -0.61 -0.55 8.37 7.24 1y0yA1 LEU 305 HA -0.22 0.16 0.71 -0.75 4.35 4.24 1y0yA1 LEU 305 HB2 -0.20 0.06 0.05 -0.04 1.64 1.52 1y0yA1 LEU 305 HB3 -0.15 -0.05 0.14 -0.04 1.64 1.54 1y0yA1 LEU 305 HG -1.28 -0.04 -0.12 -0.04 1.64 0.17 1y0yA1 LEU 305 HD13 -0.11 0.00 0.05 -0.04 0.93 0.82 1y0yA1 LEU 305 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 1y0yA1 THR 306 H -0.06 0.38 -0.37 -0.55 8.28 7.69 1y0yA1 THR 306 HA 0.03 -0.03 0.42 -0.75 4.39 4.06 1y0yA1 THR 306 HB -0.04 0.07 -0.02 -0.04 4.32 4.28 1y0yA1 THR 306 HG23 -0.03 0.01 -0.29 -0.04 1.22 0.87 1y0yA1 LYS 307 H 0.07 0.06 0.16 -0.55 8.42 8.14 1y0yA1 LYS 307 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1y0yA1 LYS 307 HB2 -0.14 0.14 -0.13 -0.04 1.87 1.71 1y0yA1 LYS 307 HB3 -0.12 -0.02 0.17 -0.04 1.79 1.78 1y0yA1 LYS 307 HG2 -0.29 -0.03 0.08 -0.04 1.46 1.18 1y0yA1 LYS 307 HG3 -0.32 -0.08 -0.01 -0.04 1.46 1.01 1y0yA1 LYS 307 HD2 -0.37 0.07 -0.01 -0.04 1.69 1.34 1y0yA1 LYS 307 HD3 -0.33 -0.03 0.02 -0.04 1.68 1.30 1y0yA1 LYS 307 HE2 -1.45 -0.11 0.02 -0.04 2.99 1.41 1y0yA1 LYS 307 HE3 -1.67 0.02 0.11 -0.04 2.99 1.41 1y0yA1 ALA 308 H -0.08 0.13 0.17 -0.55 8.40 8.08 1y0yA1 ALA 308 HA -0.03 0.09 0.65 -0.75 4.34 4.29 1y0yA1 ALA 308 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 1y0yA1 GLY 309 H -0.05 0.62 -0.43 -0.55 8.43 8.02 1y0yA1 GLY 309 HA2 -0.04 0.13 0.29 -0.51 4.01 3.89 1y0yA1 GLY 309 HA3 -0.02 0.07 0.76 -0.51 4.01 4.31 1y0yA1 VAL 310 H 0.01 0.48 0.19 -0.55 8.24 8.38 1y0yA1 VAL 310 HA -0.08 0.31 0.87 -0.75 4.13 4.47 1y0yA1 VAL 310 HB -0.01 -0.12 -0.10 -0.04 2.12 1.85 1y0yA1 VAL 310 HG13 -0.07 0.02 -0.48 -0.04 0.97 0.40 1y0yA1 VAL 310 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.60 1y0yA1 PRO 311 HA 0.09 -0.03 0.58 -0.51 4.44 4.58 1y0yA1 PRO 311 HB2 0.03 0.02 0.18 -0.04 2.28 2.47 1y0yA1 PRO 311 HB3 -0.15 -0.09 0.15 -0.04 2.02 1.89 1y0yA1 PRO 311 HG2 -0.16 0.06 0.14 -0.04 2.03 2.02 1y0yA1 PRO 311 HG3 -0.02 -0.00 0.08 -0.04 2.03 2.05 1y0yA1 PRO 311 HD2 -0.22 0.46 0.31 -0.04 3.68 4.19 1y0yA1 PRO 311 HD3 -0.10 0.23 0.13 -0.04 3.65 3.86 1y0yA1 THR 312 H 0.03 0.09 0.36 -0.55 8.28 8.22 1y0yA1 THR 312 HA -0.26 0.34 1.20 -0.75 4.39 4.92 1y0yA1 THR 312 HB -0.07 0.00 0.01 -0.04 4.32 4.22 1y0yA1 THR 312 HG23 0.02 0.10 -0.28 -0.04 1.22 1.02 1y0yA1 GLY 313 H -0.32 0.64 0.45 -0.55 8.43 8.65 1y0yA1 GLY 313 HA2 0.07 0.13 0.77 -0.51 4.01 4.47 1y0yA1 GLY 313 HA3 0.18 0.07 0.30 -0.51 4.01 4.05 1y0yA1 ALA 314 H 0.15 0.33 0.20 -0.55 8.40 8.53 1y0yA1 ALA 314 HA 0.19 0.20 0.87 -0.75 4.34 4.86 1y0yA1 ALA 314 HB3 0.09 -0.02 -0.10 -0.04 1.41 1.34 1y0yA1 LEU 315 H 0.12 0.55 0.37 -0.55 8.37 8.86 1y0yA1 LEU 315 HA 0.06 0.28 0.99 -0.75 4.35 4.94 1y0yA1 LEU 315 HB2 0.05 -0.03 0.15 -0.04 1.64 1.76 1y0yA1 LEU 315 HB3 0.03 0.02 0.01 -0.04 1.64 1.65 1y0yA1 LEU 315 HG 0.06 -0.06 -0.16 -0.04 1.64 1.43 1y0yA1 LEU 315 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 1y0yA1 LEU 315 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1y0yA1 SER 316 H 0.05 0.77 0.33 -0.55 8.46 9.05 1y0yA1 SER 316 HA 0.05 0.31 1.13 -0.75 4.49 5.22 1y0yA1 SER 316 HB2 0.04 -0.00 -0.13 -0.04 3.95 3.82 1y0yA1 SER 316 HB3 0.04 -0.07 -0.36 -0.04 3.93 3.49 1y0yA1 VAL 317 H 0.02 0.49 0.32 -0.55 8.24 8.53 1y0yA1 VAL 317 HA -0.00 0.21 0.78 -0.75 4.13 4.37 1y0yA1 VAL 317 HB -0.02 -0.13 0.04 -0.04 2.12 1.97 1y0yA1 VAL 317 HG13 -0.08 0.04 -0.17 -0.04 0.97 0.72 1y0yA1 VAL 317 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.78 1y0yA1 PRO 318 HA -0.02 0.11 0.30 -0.51 4.44 4.32 1y0yA1 PRO 318 HB2 -0.03 -0.12 -0.06 -0.04 2.28 2.02 1y0yA1 PRO 318 HB3 -0.03 0.03 -0.22 -0.04 2.02 1.76 1y0yA1 PRO 318 HG2 0.00 0.16 0.00 -0.04 2.03 2.15 1y0yA1 PRO 318 HG3 0.00 0.06 -0.08 -0.04 2.03 1.97 1y0yA1 PRO 318 HD2 -0.01 -0.04 0.19 -0.04 3.68 3.77 1y0yA1 PRO 318 HD3 0.00 0.31 0.28 -0.04 3.65 4.21 1y0yA1 ALA 319 H -0.04 0.53 0.28 -0.55 8.40 8.62 1y0yA1 ALA 319 HA -0.06 0.32 0.96 -0.75 4.34 4.80 1y0yA1 ALA 319 HB3 0.01 -0.03 -0.09 -0.04 1.41 1.27 1y0yA1 ARG 320 H -0.14 0.60 0.38 -0.55 8.46 8.75 1y0yA1 ARG 320 HA -0.33 0.25 0.95 -0.75 4.34 4.46 1y0yA1 ARG 320 HB2 -0.65 -0.02 0.17 -0.04 1.90 1.36 1y0yA1 ARG 320 HB3 -1.74 0.03 0.11 -0.04 1.80 0.16 1y0yA1 ARG 320 HG2 -0.32 0.22 0.04 -0.04 1.67 1.56 1y0yA1 ARG 320 HG3 -0.23 -0.11 -0.01 -0.04 1.67 1.29 1y0yA1 ARG 320 HD2 -0.17 -0.02 -0.02 -0.04 3.22 2.97 1y0yA1 ARG 320 HD3 -0.27 0.04 -0.04 -0.04 3.22 2.91 1y0yA1 TYR 321 H -0.31 0.20 0.21 -0.55 8.29 7.84 1y0yA1 TYR 321 HA -0.00 0.08 0.31 -0.75 4.56 4.19 1y0yA1 TYR 321 HB2 -0.01 0.15 0.06 -0.04 3.06 3.21 1y0yA1 TYR 321 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.97 1y0yA1 TYR 321 HD2 -0.00 0.14 0.00 -0.04 7.15 7.24 1y0yA1 TYR 321 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1y0yA1 ILE 322 H 0.02 0.06 -0.19 -0.55 8.25 7.58 1y0yA1 ILE 322 HA 0.12 -0.06 0.30 -0.75 4.18 3.79 1y0yA1 ILE 322 HB -0.02 0.03 0.01 -0.04 1.89 1.86 1y0yA1 ILE 322 HG12 0.06 -0.10 -0.12 -0.04 1.49 1.30 1y0yA1 ILE 322 HG13 -0.00 0.11 -0.25 -0.04 1.21 1.02 1y0yA1 ILE 322 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1y0yA1 ILE 322 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 1y0yA1 HIS 323 H 0.30 -0.03 0.21 -0.55 8.41 8.34 1y0yA1 HIS 323 HA 0.21 -0.07 0.43 -0.75 4.63 4.44 1y0yA1 HIS 323 HB2 0.14 0.22 0.09 -0.04 3.26 3.68 1y0yA1 HIS 323 HB3 0.22 0.06 0.30 -0.04 3.20 3.74 1y0yA1 HIS 323 HD2 0.16 -0.10 0.10 -0.04 6.97 7.08 1y0yA1 HIS 323 HE1 0.09 -0.06 0.09 -0.04 7.75 7.83 1y0yA1 SER 324 H 0.06 0.15 0.24 -0.55 8.46 8.36 1y0yA1 SER 324 HA -0.56 0.17 0.53 -0.75 4.49 3.87 1y0yA1 SER 324 HB2 -0.31 -0.02 0.15 -0.04 3.95 3.73 1y0yA1 SER 324 HB3 -0.04 0.19 -0.28 -0.04 3.93 3.76 1y0yA1 ASN 325 H -1.16 0.29 0.15 -0.55 8.53 7.26 1y0yA1 ASN 325 HA -0.53 0.03 0.68 -0.75 4.76 4.18 1y0yA1 ASN 325 HB2 -1.98 0.01 0.09 -0.04 2.88 0.96 1y0yA1 ASN 325 HB3 -0.76 0.09 0.05 -0.04 2.79 2.13 1y0yA1 ASN 325 HD21 -0.13 0.17 -0.04 -0.04 7.03 6.98 1y0yA1 ASN 325 HD22 -0.29 0.03 -0.01 -0.04 7.74 7.43 1y0yA1 THR 326 H -0.30 0.03 -0.38 -0.55 8.28 7.08 1y0yA1 THR 326 HA -0.12 0.22 0.84 -0.75 4.39 4.57 1y0yA1 THR 326 HB -0.09 0.02 0.10 -0.04 4.32 4.31 1y0yA1 THR 326 HG23 -0.19 -0.00 -0.21 -0.04 1.22 0.78 1y0yA1 GLU 327 H -0.06 0.41 -0.02 -0.55 8.60 8.38 1y0yA1 GLU 327 HA 0.19 0.32 0.57 -0.75 4.29 4.62 1y0yA1 GLU 327 HB2 0.16 -0.04 0.04 -0.04 2.09 2.21 1y0yA1 GLU 327 HB3 0.23 -0.04 -0.03 -0.04 1.99 2.11 1y0yA1 GLU 327 HG2 0.11 0.28 -0.02 -0.04 2.34 2.67 1y0yA1 GLU 327 HG3 0.00 0.17 0.09 -0.04 2.34 2.56 1y0yA1 VAL 328 H 0.13 0.44 0.29 -0.55 8.24 8.55 1y0yA1 VAL 328 HA 0.35 0.43 1.19 -0.75 4.13 5.35 1y0yA1 VAL 328 HB 0.03 -0.12 0.14 -0.04 2.12 2.14 1y0yA1 VAL 328 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 1y0yA1 VAL 328 HG23 0.30 0.06 -0.20 -0.04 0.95 1.07 1y0yA1 VAL 329 H 0.10 0.40 0.31 -0.55 8.24 8.50 1y0yA1 VAL 329 HA -0.07 0.25 0.97 -0.75 4.13 4.53 1y0yA1 VAL 329 HB -0.21 -0.01 0.06 -0.04 2.12 1.92 1y0yA1 VAL 329 HG13 -0.32 0.02 -0.22 -0.04 0.97 0.40 1y0yA1 VAL 329 HG23 -0.72 0.00 -0.20 -0.04 0.95 -0.00 1y0yA1 ASP 330 H -0.04 0.23 0.20 -0.55 8.40 8.25 1y0yA1 ASP 330 HA 0.04 0.34 0.96 -0.75 4.63 5.22 1y0yA1 ASP 330 HB2 -0.00 0.06 -0.02 -0.04 2.71 2.71 1y0yA1 ASP 330 HB3 -0.01 -0.18 0.23 -0.04 2.70 2.70 1y0yA1 GLU 331 H 0.16 0.90 0.35 -0.55 8.60 9.46 1y0yA1 GLU 331 HA 0.13 -0.01 0.35 -0.75 4.29 4.01 1y0yA1 GLU 331 HB2 0.23 0.00 0.02 -0.04 2.09 2.29 1y0yA1 GLU 331 HB3 0.61 0.08 0.11 -0.04 1.99 2.75 1y0yA1 GLU 331 HG2 0.17 0.02 0.24 -0.04 2.34 2.73 1y0yA1 GLU 331 HG3 0.11 -0.01 -0.14 -0.04 2.34 2.26 1y0yA1 ARG 332 H -0.01 0.10 -0.24 -0.55 8.46 7.76 1y0yA1 ARG 332 HA -0.03 0.17 0.47 -0.75 4.34 4.20 1y0yA1 ARG 332 HB2 -0.09 -0.11 0.09 -0.04 1.90 1.75 1y0yA1 ARG 332 HB3 -0.08 0.12 0.03 -0.04 1.80 1.82 1y0yA1 ARG 332 HG2 -0.19 0.09 0.05 -0.04 1.67 1.58 1y0yA1 ARG 332 HG3 -0.28 -0.07 0.05 -0.04 1.67 1.33 1y0yA1 ARG 332 HD2 -0.21 0.11 0.05 -0.04 3.22 3.13 1y0yA1 ARG 332 HD3 -0.60 0.04 0.03 -0.04 3.22 2.64 1y0yA1 ASP 333 H -0.01 0.23 -0.15 -0.55 8.40 7.92 1y0yA1 ASP 333 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1y0yA1 ASP 333 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 1y0yA1 ASP 333 HB3 -0.01 0.12 -0.03 -0.04 2.70 2.74 1y0yA1 VAL 334 H 0.00 0.28 -0.17 -0.55 8.24 7.81 1y0yA1 VAL 334 HA 0.01 0.03 0.41 -0.75 4.13 3.82 1y0yA1 VAL 334 HB 0.02 0.14 0.09 -0.04 2.12 2.33 1y0yA1 VAL 334 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 1y0yA1 VAL 334 HG23 -0.11 0.02 -0.09 -0.04 0.95 0.74 1y0yA1 ASP 335 H 0.03 0.61 -0.09 -0.55 8.40 8.40 1y0yA1 ASP 335 HA 0.04 0.04 0.41 -0.75 4.63 4.36 1y0yA1 ASP 335 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1y0yA1 ASP 335 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1y0yA1 ALA 336 H 0.00 0.36 -0.30 -0.55 8.40 7.92 1y0yA1 ALA 336 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1y0yA1 ALA 336 HB3 0.01 0.06 0.17 -0.04 1.41 1.61 1y0yA1 THR 337 H 0.00 0.40 -0.33 -0.55 8.28 7.80 1y0yA1 THR 337 HA -0.01 0.01 0.41 -0.75 4.39 4.05 1y0yA1 THR 337 HB 0.01 0.12 0.10 -0.04 4.32 4.51 1y0yA1 THR 337 HG23 0.01 -0.04 -0.15 -0.04 1.22 1.01 1y0yA1 VAL 338 H -0.00 0.49 -0.11 -0.55 8.24 8.07 1y0yA1 VAL 338 HA -0.05 -0.00 0.35 -0.75 4.13 3.68 1y0yA1 VAL 338 HB -0.03 0.12 0.15 -0.04 2.12 2.33 1y0yA1 VAL 338 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.64 1y0yA1 VAL 338 HG23 -0.04 0.04 0.04 -0.04 0.95 0.94 1y0yA1 GLU 339 H -0.03 0.60 -0.14 -0.55 8.60 8.47 1y0yA1 GLU 339 HA -0.07 0.04 0.38 -0.75 4.29 3.88 1y0yA1 GLU 339 HB2 -0.04 0.05 0.15 -0.04 2.09 2.22 1y0yA1 GLU 339 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.87 1y0yA1 GLU 339 HG2 -0.03 0.20 0.08 -0.04 2.34 2.56 1y0yA1 GLU 339 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1y0yA1 LEU 340 H -0.06 0.64 -0.09 -0.55 8.37 8.32 1y0yA1 LEU 340 HA -0.14 0.07 0.39 -0.75 4.35 3.92 1y0yA1 LEU 340 HB2 -0.07 0.08 0.07 -0.04 1.64 1.69 1y0yA1 LEU 340 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 1y0yA1 LEU 340 HG -0.18 -0.06 -0.20 -0.04 1.64 1.15 1y0yA1 LEU 340 HD13 -0.23 0.01 -0.04 -0.04 0.93 0.64 1y0yA1 LEU 340 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1y0yA1 MET 341 H -0.08 0.57 -0.20 -0.55 8.47 8.21 1y0yA1 MET 341 HA -0.19 -0.02 0.36 -0.75 4.52 3.92 1y0yA1 MET 341 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.10 1y0yA1 MET 341 HB3 -0.05 0.13 0.05 -0.04 2.03 2.13 1y0yA1 MET 341 HG2 0.02 -0.04 -0.12 -0.04 2.63 2.45 1y0yA1 MET 341 HG3 -0.03 0.02 -0.21 -0.04 2.56 2.31 1y0yA1 MET 341 HE3 -0.48 -0.00 -0.05 -0.04 2.10 1.52 1y0yA1 THR 342 H -0.08 0.52 -0.25 -0.55 8.28 7.92 1y0yA1 THR 342 HA -0.03 0.01 0.39 -0.75 4.39 4.00 1y0yA1 THR 342 HB -0.09 0.12 0.13 -0.04 4.32 4.44 1y0yA1 THR 342 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.96 1y0yA1 LYS 343 H -0.15 0.56 -0.15 -0.55 8.42 8.12 1y0yA1 LYS 343 HA -0.17 0.03 0.39 -0.75 4.32 3.82 1y0yA1 LYS 343 HB2 -0.24 0.07 0.11 -0.04 1.87 1.77 1y0yA1 LYS 343 HB3 -0.29 -0.05 -0.04 -0.04 1.79 1.37 1y0yA1 LYS 343 HG2 -0.27 0.10 0.04 -0.04 1.46 1.29 1y0yA1 LYS 343 HG3 -0.51 -0.01 -0.04 -0.04 1.46 0.87 1y0yA1 LYS 343 HD2 -1.04 -0.02 -0.01 -0.04 1.69 0.59 1y0yA1 LYS 343 HD3 -0.32 -0.03 -0.01 -0.04 1.68 1.28 1y0yA1 LYS 343 HE2 -0.64 0.03 -0.02 -0.04 2.99 2.32 1y0yA1 LYS 343 HE3 -0.37 -0.02 -0.02 -0.04 2.99 2.54 1y0yA1 ALA 344 H -0.20 0.51 -0.32 -0.55 8.40 7.85 1y0yA1 ALA 344 HA -0.32 0.01 0.34 -0.75 4.34 3.62 1y0yA1 ALA 344 HB3 -0.26 0.02 0.03 -0.04 1.41 1.15 1y0yA1 LEU 345 H -0.06 0.55 -0.20 -0.55 8.37 8.11 1y0yA1 LEU 345 HA 0.06 0.00 0.34 -0.75 4.35 3.99 1y0yA1 LEU 345 HB2 0.01 0.15 0.07 -0.04 1.64 1.83 1y0yA1 LEU 345 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.50 1y0yA1 LEU 345 HG -0.07 0.20 -0.00 -0.04 1.64 1.72 1y0yA1 LEU 345 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1y0yA1 LEU 345 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.64 1y0yA1 GLU 346 H 0.01 0.43 -0.29 -0.55 8.60 8.20 1y0yA1 GLU 346 HA 0.08 -0.02 0.46 -0.75 4.29 4.06 1y0yA1 GLU 346 HB2 -0.00 0.08 0.07 -0.04 2.09 2.20 1y0yA1 GLU 346 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1y0yA1 GLU 346 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.24 1y0yA1 GLU 346 HG3 -0.02 0.41 0.09 -0.04 2.34 2.78 1y0yA1 ASN 347 H 0.13 0.34 -0.37 -0.55 8.53 8.08 1y0yA1 ASN 347 HA 0.07 0.19 0.97 -0.75 4.76 5.23 1y0yA1 ASN 347 HB2 0.18 0.11 0.04 -0.04 2.88 3.17 1y0yA1 ASN 347 HB3 0.20 -0.10 0.10 -0.04 2.79 2.95 1y0yA1 ASN 347 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.91 1y0yA1 ASN 347 HD22 -0.03 0.40 0.04 -0.04 7.74 8.10 1y0yA1 ILE 348 H 0.20 0.36 -0.13 -0.55 8.25 8.14 1y0yA1 ILE 348 HA -0.20 -0.04 0.37 -0.75 4.18 3.56 1y0yA1 ILE 348 HB 0.16 0.17 0.06 -0.04 1.89 2.24 1y0yA1 ILE 348 HG12 -0.40 0.02 -0.05 -0.04 1.49 1.02 1y0yA1 ILE 348 HG13 -0.76 -0.08 0.04 -0.04 1.21 0.37 1y0yA1 ILE 348 HG23 0.09 0.06 -0.12 -0.04 0.93 0.92 1y0yA1 ILE 348 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 1y0yA1 HIS 349 H 0.11 0.17 -0.42 -0.55 8.41 7.73 1y0yA1 HIS 349 HA 0.01 0.05 0.45 -0.75 4.63 4.39 1y0yA1 HIS 349 HB2 0.02 -0.06 0.17 -0.04 3.26 3.36 1y0yA1 HIS 349 HB3 0.03 0.32 0.22 -0.04 3.20 3.73 1y0yA1 HIS 349 HD2 0.05 0.14 0.02 -0.04 6.97 7.13 1y0yA1 HIS 349 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.65 1y0yA1 GLU 350 H -0.41 0.42 -0.38 -0.55 8.60 7.69 1y0yA1 GLU 350 HA -0.13 0.12 0.70 -0.75 4.29 4.24 1y0yA1 GLU 350 HB2 -0.15 0.13 0.07 -0.04 2.09 2.11 1y0yA1 GLU 350 HB3 -0.09 -0.08 0.06 -0.04 1.99 1.84 1y0yA1 GLU 350 HG2 -0.18 -0.01 -0.04 -0.04 2.34 2.07 1y0yA1 GLU 350 HG3 -1.07 0.00 -0.01 -0.04 2.34 1.21 1y0yA1 LEU 351 H -0.32 0.22 -0.19 -0.55 8.37 7.53 1y0yA1 LEU 351 HA -0.44 -0.06 0.34 -0.75 4.35 3.44 1y0yA1 LEU 351 HB2 -1.35 -0.03 0.08 -0.04 1.64 0.30 1y0yA1 LEU 351 HB3 -0.72 0.17 0.11 -0.04 1.64 1.16 1y0yA1 LEU 351 HG -0.53 -0.05 -0.38 -0.04 1.64 0.64 1y0yA1 LEU 351 HD13 -1.00 -0.04 -0.10 -0.04 0.93 -0.25 1y0yA1 LEU 351 HD23 -1.33 -0.02 -0.10 -0.04 0.89 -0.60 1y0yA1 LYS 352 H -0.20 0.11 0.13 -0.55 8.42 7.90 1y0yA1 LYS 352 HA -0.07 0.19 0.92 -0.75 4.32 4.60 1y0yA1 LYS 352 HB2 -0.06 0.13 -0.00 -0.04 1.87 1.90 1y0yA1 LYS 352 HB3 -0.05 -0.08 0.19 -0.04 1.79 1.81 1y0yA1 LYS 352 HG2 -0.03 -0.02 -0.14 -0.04 1.46 1.23 1y0yA1 LYS 352 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 1y0yA1 LYS 352 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1y0yA1 LYS 352 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1y0yA1 LYS 352 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1y0yA1 LYS 352 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1y0yA1 ILE 353 H -0.05 0.23 -0.03 -0.55 8.25 7.85 1y0yA1 ILE 353 HA -0.08 0.17 0.64 -0.75 4.18 4.15 1y0yA1 ILE 353 HB -0.06 0.10 0.05 -0.04 1.89 1.93 1y0yA1 ILE 353 HG12 -0.31 -0.07 -0.10 -0.04 1.49 0.97 1y0yA1 ILE 353 HG13 -0.21 0.02 -0.27 -0.04 1.21 0.70 1y0yA1 ILE 353 HG23 -0.16 -0.00 0.06 -0.04 0.93 0.78 1y0yA1 ILE 353 HD13 -0.31 0.01 -0.03 -0.04 0.88 0.50