============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 1 0.900 -4.648 34.603 33.880 -99.200 -91.000 HIS 2 0.900 -6.163 31.488 30.607 -99.200 -91.000 HIS 12 0.900 -8.995 39.996 24.874 -99.200 -91.000 PHE 33 1.000 -8.228 25.911 -6.999 -99.200 -91.000 TYR 58 0.840 -3.548 20.831 -0.368 -99.200 -91.000 PHE 62 1.000 -11.151 23.717 -3.427 -99.200 -91.000 PHE 129 1.000 -3.853 19.281 -49.911 -99.200 -91.000 HIS 148 0.900 12.863 9.159 -34.742 -99.200 -91.000 HIS 152 0.900 3.924 13.644 -28.846 -99.200 -91.000 TYR 158 0.840 -3.081 14.518 -31.683 -99.200 -91.000 PHE 160 1.000 -6.656 17.977 -32.085 -99.200 -91.000 HIS 162 0.900 0.629 20.130 -40.506 -99.200 -91.000 TYR 168 0.840 -5.604 13.006 -46.119 -99.200 -91.000 TYR 173 0.840 -7.911 13.008 -50.099 -99.200 -91.000 PHE 180 1.000 -19.334 2.286 -32.309 -99.200 -91.000 TRP 198 1.040 8.053 18.025 -29.653 -99.200 -91.000 TRP6 198 1.020 5.957 19.081 -29.386 -99.200 -91.000 TYR 200 0.840 0.043 16.957 -28.403 -99.200 -91.000 TRP 206 1.040 0.395 5.283 -35.683 -99.200 -91.000 TRP6 206 1.020 -0.067 3.291 -36.853 -99.200 -91.000 TYR 222 0.840 1.647 -3.830 -20.668 -99.200 -91.000 PHE 238 1.000 -6.601 2.512 -22.774 -99.200 -91.000 HIS 255 0.900 -16.843 24.468 -25.112 -99.200 -91.000 TYR 265 0.840 -24.356 17.413 -20.703 -99.200 -91.000 TYR 270 0.840 -13.349 12.282 -27.195 -99.200 -91.000 PHE 271 1.000 -17.229 12.174 -19.689 -99.200 -91.000 PHE 279 1.000 -7.868 4.948 -31.588 -99.200 -91.000 PHE 285 1.000 -13.706 8.329 -19.855 -99.200 -91.000 TYR 291 0.840 -2.573 11.117 -14.604 -99.200 -91.000 HIS 296 0.900 3.395 9.213 -3.343 -99.200 -91.000 PHE 315 1.000 11.105 12.938 -14.163 -99.200 -91.000 HIS 330 0.900 4.627 24.714 -32.608 -99.200 -91.000 HIS 336 0.900 -1.933 29.488 -31.661 -99.200 -91.000 TYR 339 0.840 2.042 22.323 -28.172 -99.200 -91.000 PHE 351 1.000 7.483 15.613 -25.160 -99.200 -91.000 TRP 367 1.040 5.564 27.211 -10.235 -99.200 -91.000 TRP6 367 1.020 4.943 28.443 -12.149 -99.200 -91.000 PHE 375 1.000 1.996 16.763 -23.207 -99.200 -91.000 TRP 383 1.040 0.733 14.855 -16.456 -99.200 -91.000 TRP6 383 1.020 3.039 14.409 -16.586 -99.200 -91.000 PHE 396 1.000 -8.389 14.735 -13.172 -99.200 -91.000 PHE 397 1.000 -9.266 23.336 -12.864 -99.200 -91.000 TRP 402 1.040 -4.482 23.190 -23.494 -99.200 -91.000 TRP6 402 1.020 -3.779 22.071 -21.549 -99.200 -91.000 PHE 414 1.000 -2.249 22.430 -6.723 -99.200 -91.000 HIS 416 0.900 2.860 30.811 -8.756 -99.200 -91.000 TYR 419 0.840 6.892 23.691 -6.625 -99.200 -91.000 TYR 422 0.840 2.757 22.308 2.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hldA1 HIS -11 HA -0.17 -0.07 0.15 -0.75 4.63 3.78 3hldA1 HIS -11 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 3hldA1 HIS -11 HB3 -0.03 0.05 0.00 -0.04 3.20 3.18 3hldA1 HIS -11 HD2 -0.06 0.00 0.03 -0.04 6.97 6.90 3hldA1 HIS -11 HE1 0.10 0.02 0.02 -0.04 7.75 7.85 3hldA1 HIS -10 H 0.03 0.01 0.07 -0.55 8.41 7.97 3hldA1 HIS -10 HA 0.01 0.03 0.19 -0.75 4.63 4.11 3hldA1 HIS -10 HB2 0.13 -0.02 0.01 -0.04 3.26 3.34 3hldA1 HIS -10 HB3 0.05 0.08 0.06 -0.04 3.20 3.35 3hldA1 HIS -10 HD2 0.26 -0.00 0.04 -0.04 6.97 7.22 3hldA1 HIS -10 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 3hldA1 SER -9 H 0.14 0.13 0.12 -0.55 8.46 8.31 3hldA1 SER -9 HA 0.07 0.16 0.78 -0.75 4.49 4.74 3hldA1 SER -9 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 3hldA1 SER -9 HB3 0.04 0.03 -0.02 -0.04 3.93 3.94 3hldA1 SER -8 H 0.04 0.16 0.15 -0.55 8.46 8.26 3hldA1 SER -8 HA 0.04 0.02 0.34 -0.75 4.49 4.13 3hldA1 SER -8 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 3hldA1 SER -8 HB3 0.02 -0.00 0.17 -0.04 3.93 4.08 3hldA1 GLY -7 H 0.02 0.16 0.17 -0.55 8.43 8.23 3hldA1 GLY -7 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 3hldA1 GLY -7 HA3 0.01 0.12 0.57 -0.51 4.01 4.20 3hldA1 LEU -6 H 0.02 0.42 -0.28 -0.55 8.37 7.98 3hldA1 LEU -6 HA 0.00 0.10 0.78 -0.75 4.35 4.48 3hldA1 LEU -6 HB2 0.02 0.02 -0.04 -0.04 1.64 1.59 3hldA1 LEU -6 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 3hldA1 LEU -6 HG 0.02 0.06 -0.30 -0.04 1.64 1.37 3hldA1 LEU -6 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3hldA1 LEU -6 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 3hldA1 VAL -5 H -0.01 0.08 0.12 -0.55 8.24 7.88 3hldA1 VAL -5 HA -0.04 0.07 0.39 -0.75 4.13 3.79 3hldA1 VAL -5 HB -0.02 -0.05 0.07 -0.04 2.12 2.09 3hldA1 VAL -5 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.84 3hldA1 VAL -5 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.95 3hldA1 PRO -4 HA -0.11 0.00 0.60 -0.51 4.44 4.43 3hldA1 PRO -4 HB2 -0.32 0.02 0.03 -0.04 2.28 1.98 3hldA1 PRO -4 HB3 -1.21 -0.02 0.14 -0.04 2.02 0.89 3hldA1 PRO -4 HG2 -0.14 0.02 0.15 -0.04 2.03 2.02 3hldA1 PRO -4 HG3 -0.25 0.02 0.10 -0.04 2.03 1.86 3hldA1 PRO -4 HD2 -0.09 0.04 0.24 -0.04 3.68 3.82 3hldA1 PRO -4 HD3 -0.15 0.17 0.20 -0.04 3.65 3.83 3hldA1 ARG -3 H 0.06 0.17 0.19 -0.55 8.46 8.34 3hldA1 ARG -3 HA -0.00 0.16 0.72 -0.75 4.34 4.47 3hldA1 ARG -3 HB2 0.01 0.04 -0.05 -0.04 1.90 1.85 3hldA1 ARG -3 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.79 3hldA1 ARG -3 HG2 -0.01 0.06 -0.76 -0.04 1.67 0.92 3hldA1 ARG -3 HG3 -0.00 -0.02 -0.10 -0.04 1.67 1.51 3hldA1 ARG -3 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3hldA1 ARG -3 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 3hldA1 GLY -2 H -0.02 0.15 0.10 -0.55 8.43 8.11 3hldA1 GLY -2 HA2 -0.09 -0.01 0.49 -0.51 4.01 3.89 3hldA1 GLY -2 HA3 -0.07 0.04 0.18 -0.51 4.01 3.64 3hldA1 SER -1 H -0.14 0.02 0.17 -0.55 8.46 7.97 3hldA1 SER -1 HA 0.01 0.24 0.83 -0.75 4.49 4.82 3hldA1 SER -1 HB2 0.05 0.03 0.11 -0.04 3.95 4.09 3hldA1 SER -1 HB3 0.03 0.08 -0.08 -0.04 3.93 3.92 3hldA1 HIS 0 H -0.28 0.08 0.13 -0.55 8.41 7.79 3hldA1 HIS 0 HA -0.00 0.22 0.42 -0.75 4.63 4.51 3hldA1 HIS 0 HB2 -0.01 -0.07 0.18 -0.04 3.26 3.33 3hldA1 HIS 0 HB3 -0.01 0.24 0.05 -0.04 3.20 3.44 3hldA1 HIS 0 HD2 -0.01 -0.14 -0.02 -0.04 6.97 6.76 3hldA1 HIS 0 HE1 -0.04 0.11 -0.01 -0.04 7.75 7.76 3hldA1 MET 1 H 0.11 0.23 0.14 -0.55 8.47 8.40 3hldA1 MET 1 HA -0.00 0.12 0.28 -0.75 4.52 4.16 3hldA1 MET 1 HB2 0.06 -0.02 0.16 -0.04 2.15 2.30 3hldA1 MET 1 HB3 0.03 0.07 -0.02 -0.04 2.03 2.06 3hldA1 MET 1 HG2 0.03 -0.00 0.06 -0.04 2.63 2.67 3hldA1 MET 1 HG3 0.02 0.06 0.03 -0.04 2.56 2.63 3hldA1 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 3hldA1 GLY 2 H 0.18 0.10 -0.08 -0.55 8.43 8.08 3hldA1 GLY 2 HA2 0.03 0.13 0.41 -0.51 4.01 4.07 3hldA1 GLY 2 HA3 0.11 0.08 0.30 -0.51 4.01 3.98 3hldA1 SER 3 H -0.56 0.06 -0.16 -0.55 8.46 7.26 3hldA1 SER 3 HA -0.11 0.14 0.40 -0.75 4.49 4.15 3hldA1 SER 3 HB2 -0.19 0.08 0.08 -0.04 3.95 3.88 3hldA1 SER 3 HB3 -0.30 0.06 0.07 -0.04 3.93 3.72 3hldA1 ILE 4 H -0.15 0.35 -0.27 -0.55 8.25 7.63 3hldA1 ILE 4 HA -0.06 0.07 0.71 -0.75 4.18 4.15 3hldA1 ILE 4 HB -0.04 0.06 0.06 -0.04 1.89 1.92 3hldA1 ILE 4 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.39 3hldA1 ILE 4 HG13 -0.10 -0.19 -0.12 -0.04 1.21 0.75 3hldA1 ILE 4 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3hldA1 ILE 4 HD13 -0.02 0.00 -0.32 -0.04 0.88 0.50 3hldA1 ILE 5 H -0.04 0.49 -0.00 -0.55 8.25 8.14 3hldA1 ILE 5 HA -0.01 0.11 0.62 -0.75 4.18 4.14 3hldA1 ILE 5 HB -0.01 0.06 0.16 -0.04 1.89 2.06 3hldA1 ILE 5 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.48 3hldA1 ILE 5 HG13 -0.01 0.02 0.08 -0.04 1.21 1.26 3hldA1 ILE 5 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3hldA1 ILE 5 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.76 3hldA1 ASP 6 H -0.03 0.21 -0.21 -0.55 8.40 7.82 3hldA1 ASP 6 HA -0.01 0.13 0.57 -0.75 4.63 4.57 3hldA1 ASP 6 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.65 3hldA1 ASP 6 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 3hldA1 ALA 7 H -0.03 0.22 -0.26 -0.55 8.40 7.79 3hldA1 ALA 7 HA -0.01 0.04 0.54 -0.75 4.34 4.16 3hldA1 ALA 7 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 3hldA1 ALA 8 H -0.01 0.35 -0.30 -0.55 8.40 7.89 3hldA1 ALA 8 HA 0.00 0.04 0.78 -0.75 4.34 4.41 3hldA1 ALA 8 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3hldA1 ALA 9 H 0.01 0.09 0.04 -0.55 8.40 7.99 3hldA1 ALA 9 HA 0.00 0.08 0.32 -0.75 4.34 3.99 3hldA1 ALA 9 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3hldA1 ALA 10 H 0.00 0.05 0.14 -0.55 8.40 8.04 3hldA1 ALA 10 HA 0.01 0.06 0.38 -0.75 4.34 4.03 3hldA1 ALA 10 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3hldA1 ALA 11 H 0.01 0.07 0.14 -0.55 8.40 8.07 3hldA1 ALA 11 HA 0.02 0.03 0.34 -0.75 4.34 3.98 3hldA1 ALA 11 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 3hldA1 GLY 12 H 0.02 0.08 0.20 -0.55 8.43 8.17 3hldA1 GLY 12 HA2 -0.01 0.19 0.52 -0.51 4.01 4.20 3hldA1 GLY 12 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 3hldA1 PRO 13 HA 0.00 0.09 0.36 -0.51 4.44 4.38 3hldA1 PRO 13 HB2 -0.05 0.08 0.16 -0.04 2.28 2.44 3hldA1 PRO 13 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 3hldA1 PRO 13 HG2 -0.06 0.13 0.08 -0.04 2.03 2.13 3hldA1 PRO 13 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 3hldA1 PRO 13 HD2 -0.06 0.12 0.21 -0.04 3.68 3.91 3hldA1 PRO 13 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 3hldA1 VAL 14 H -0.01 0.17 -0.15 -0.55 8.24 7.70 3hldA1 VAL 14 HA 0.07 0.10 0.27 -0.75 4.13 3.81 3hldA1 VAL 14 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 3hldA1 VAL 14 HG13 0.13 0.01 -0.18 -0.04 0.97 0.89 3hldA1 VAL 14 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 3hldA1 VAL 15 H 0.06 0.09 -0.17 -0.55 8.24 7.68 3hldA1 VAL 15 HA 0.11 0.05 0.42 -0.75 4.13 3.96 3hldA1 VAL 15 HB 0.05 0.07 0.06 -0.04 2.12 2.26 3hldA1 VAL 15 HG13 0.05 0.01 -0.13 -0.04 0.97 0.87 3hldA1 VAL 15 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 3hldA1 LEU 16 H 0.05 0.55 -0.27 -0.55 8.37 8.15 3hldA1 LEU 16 HA 0.04 0.02 0.40 -0.75 4.35 4.06 3hldA1 LEU 16 HB2 0.03 0.13 0.05 -0.04 1.64 1.81 3hldA1 LEU 16 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 3hldA1 LEU 16 HG 0.02 0.04 -0.15 -0.04 1.64 1.51 3hldA1 LEU 16 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 3hldA1 LEU 16 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3hldA1 MET 17 H 0.08 0.57 -0.13 -0.55 8.47 8.44 3hldA1 MET 17 HA 0.11 -0.00 0.41 -0.75 4.52 4.29 3hldA1 MET 17 HB2 0.12 0.07 0.04 -0.04 2.15 2.34 3hldA1 MET 17 HB3 0.16 0.13 0.14 -0.04 2.03 2.42 3hldA1 MET 17 HG2 0.35 -0.08 -0.12 -0.04 2.63 2.74 3hldA1 MET 17 HG3 0.27 0.07 -0.48 -0.04 2.56 2.38 3hldA1 MET 17 HE3 0.29 0.03 -0.03 -0.04 2.10 2.35 3hldA1 GLU 18 H 0.16 0.51 -0.18 -0.55 8.60 8.53 3hldA1 GLU 18 HA 0.14 0.00 0.39 -0.75 4.29 4.06 3hldA1 GLU 18 HB2 0.18 0.13 0.13 -0.04 2.09 2.49 3hldA1 GLU 18 HB3 0.31 -0.04 0.03 -0.04 1.99 2.25 3hldA1 GLU 18 HG2 0.37 -0.05 -0.03 -0.04 2.34 2.59 3hldA1 GLU 18 HG3 0.26 0.24 0.02 -0.04 2.34 2.82 3hldA1 THR 19 H 0.09 0.44 -0.25 -0.55 8.28 8.01 3hldA1 THR 19 HA 0.06 -0.01 0.49 -0.75 4.39 4.18 3hldA1 THR 19 HB 0.04 0.21 0.16 -0.04 4.32 4.69 3hldA1 THR 19 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3hldA1 ALA 20 H 0.04 0.42 -0.21 -0.55 8.40 8.11 3hldA1 ALA 20 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 3hldA1 ALA 20 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 3hldA1 PHE 21 H 0.09 0.43 -0.19 -0.55 8.34 8.11 3hldA1 PHE 21 HA -0.24 0.03 0.43 -0.75 4.62 4.08 3hldA1 PHE 21 HB2 -1.10 0.12 0.13 -0.04 3.15 2.26 3hldA1 PHE 21 HB3 -1.62 -0.04 -0.09 -0.04 3.06 1.27 3hldA1 PHE 21 HD2 -0.22 0.13 -0.08 -0.04 7.28 7.07 3hldA1 PHE 21 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 3hldA1 PHE 21 HZ 0.10 0.00 -0.25 -0.04 7.32 7.14 3hldA1 ARG 22 H -0.09 0.59 -0.07 -0.55 8.46 8.34 3hldA1 ARG 22 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 3hldA1 ARG 22 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 3hldA1 ARG 22 HB3 0.08 -0.05 0.05 -0.04 1.80 1.84 3hldA1 ARG 22 HG2 0.34 -0.06 0.06 -0.04 1.67 1.97 3hldA1 ARG 22 HG3 0.20 0.25 0.05 -0.04 1.67 2.13 3hldA1 ARG 22 HD2 0.13 -0.02 0.03 -0.04 3.22 3.31 3hldA1 ARG 22 HD3 0.18 -0.01 -0.01 -0.04 3.22 3.34 3hldA1 LYS 23 H -0.02 0.63 -0.15 -0.55 8.42 8.33 3hldA1 LYS 23 HA -0.00 0.00 0.47 -0.75 4.32 4.04 3hldA1 LYS 23 HB2 -0.04 0.12 0.14 -0.04 1.87 2.04 3hldA1 LYS 23 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 3hldA1 LYS 23 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3hldA1 LYS 23 HG3 0.00 0.08 0.04 -0.04 1.46 1.54 3hldA1 LYS 23 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.56 3hldA1 LYS 23 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 3hldA1 LYS 23 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3hldA1 LYS 23 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 3hldA1 ALA 24 H -0.09 0.52 -0.24 -0.55 8.40 8.05 3hldA1 ALA 24 HA -0.06 0.02 0.44 -0.75 4.34 3.99 3hldA1 ALA 24 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 3hldA1 VAL 25 H -0.00 0.46 -0.22 -0.55 8.24 7.93 3hldA1 VAL 25 HA 0.04 0.23 0.58 -0.75 4.13 4.23 3hldA1 VAL 25 HB 0.07 0.08 0.18 -0.04 2.12 2.42 3hldA1 VAL 25 HG13 0.07 0.00 -0.03 -0.04 0.97 0.98 3hldA1 VAL 25 HG23 0.12 0.02 -0.17 -0.04 0.95 0.88 3hldA1 GLU 26 H 0.02 0.60 0.02 -0.55 8.60 8.70 3hldA1 GLU 26 HA 0.02 0.01 0.39 -0.75 4.29 3.96 3hldA1 GLU 26 HB2 0.01 0.03 0.22 -0.04 2.09 2.31 3hldA1 GLU 26 HB3 0.01 -0.05 0.05 -0.04 1.99 1.97 3hldA1 GLU 26 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 3hldA1 GLU 26 HG3 0.04 0.06 0.12 -0.04 2.34 2.52 3hldA1 SER 27 H -0.00 0.54 -0.22 -0.55 8.46 8.24 3hldA1 SER 27 HA -0.00 0.08 0.55 -0.75 4.49 4.36 3hldA1 SER 27 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.98 3hldA1 SER 27 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 3hldA1 ARG 28 H 0.01 0.44 -0.66 -0.55 8.46 7.70 3hldA1 ARG 28 HA 0.02 0.15 0.31 -0.75 4.34 4.07 3hldA1 ARG 28 HB2 0.01 0.09 -0.16 -0.04 1.90 1.79 3hldA1 ARG 28 HB3 0.01 -0.10 0.19 -0.04 1.80 1.86 3hldA1 ARG 28 HG2 0.02 0.00 0.05 -0.04 1.67 1.71 3hldA1 ARG 28 HG3 0.01 0.14 -0.09 -0.04 1.67 1.69 3hldA1 ARG 28 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 3hldA1 ARG 28 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3hldA1 GLN 29 H -0.01 0.34 -0.19 -0.55 8.47 8.06 3hldA1 GLN 29 HA -0.03 0.13 0.71 -0.75 4.36 4.42 3hldA1 GLN 29 HB2 -0.05 0.02 0.11 -0.04 2.15 2.20 3hldA1 GLN 29 HB3 -0.06 -0.12 -0.01 -0.04 2.02 1.79 3hldA1 GLN 29 HG2 -0.04 0.03 0.01 -0.04 2.40 2.36 3hldA1 GLN 29 HG3 -0.03 0.08 -0.09 -0.04 2.39 2.31 3hldA1 GLN 29 HE21 -0.06 -0.05 -0.02 -0.04 6.97 6.80 3hldA1 GLN 29 HE22 -0.05 0.03 -0.00 -0.04 7.69 7.63 3hldA1 ILE 30 H 0.02 0.41 -0.04 -0.55 8.25 8.08 3hldA1 ILE 30 HA 0.04 0.20 0.64 -0.75 4.18 4.31 3hldA1 ILE 30 HB 0.21 0.04 0.00 -0.04 1.89 2.10 3hldA1 ILE 30 HG12 0.03 -0.05 -0.38 -0.04 1.49 1.05 3hldA1 ILE 30 HG13 0.11 0.00 -0.51 -0.04 1.21 0.77 3hldA1 ILE 30 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.65 3hldA1 ILE 30 HD13 0.18 0.02 -0.27 -0.04 0.88 0.77 3hldA1 PRO 31 HA 0.07 0.12 0.64 -0.51 4.44 4.76 3hldA1 PRO 31 HB2 0.10 0.18 -0.06 -0.04 2.28 2.46 3hldA1 PRO 31 HB3 0.08 -0.01 -0.10 -0.04 2.02 1.94 3hldA1 PRO 31 HG2 0.12 0.07 0.01 -0.04 2.03 2.19 3hldA1 PRO 31 HG3 0.08 -0.01 -0.04 -0.04 2.03 2.02 3hldA1 PRO 31 HD2 0.16 0.10 0.19 -0.04 3.68 4.09 3hldA1 PRO 31 HD3 0.08 0.15 0.08 -0.04 3.65 3.91 3hldA1 GLY 32 H 0.16 0.28 0.12 -0.55 8.43 8.44 3hldA1 GLY 32 HA2 0.14 -0.00 0.19 -0.51 4.01 3.84 3hldA1 GLY 32 HA3 0.10 0.15 0.49 -0.51 4.01 4.24 3hldA1 ALA 33 H 0.12 0.57 0.33 -0.55 8.40 8.87 3hldA1 ALA 33 HA -0.22 0.23 0.69 -0.75 4.34 4.29 3hldA1 ALA 33 HB3 -0.29 -0.01 -0.11 -0.04 1.41 0.96 3hldA1 VAL 34 H -0.14 0.69 0.36 -0.55 8.24 8.60 3hldA1 VAL 34 HA -0.15 0.29 0.99 -0.75 4.13 4.50 3hldA1 VAL 34 HB -0.09 -0.04 0.09 -0.04 2.12 2.03 3hldA1 VAL 34 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 3hldA1 VAL 34 HG23 -0.11 0.02 -0.35 -0.04 0.95 0.47 3hldA1 ILE 35 H -0.25 0.65 0.35 -0.55 8.25 8.45 3hldA1 ILE 35 HA -0.30 0.34 1.23 -0.75 4.18 4.70 3hldA1 ILE 35 HB -1.64 0.02 0.04 -0.04 1.89 0.27 3hldA1 ILE 35 HG12 -0.29 0.08 0.06 -0.04 1.49 1.30 3hldA1 ILE 35 HG13 -0.20 -0.07 -0.02 -0.04 1.21 0.88 3hldA1 ILE 35 HG23 -0.65 -0.02 -0.15 -0.04 0.93 0.08 3hldA1 ILE 35 HD13 -0.47 -0.00 -0.10 -0.04 0.88 0.27 3hldA1 MET 36 H 0.06 0.62 0.42 -0.55 8.47 9.03 3hldA1 MET 36 HA 0.10 0.39 1.12 -0.75 4.52 5.37 3hldA1 MET 36 HB2 0.14 -0.06 0.05 -0.04 2.15 2.25 3hldA1 MET 36 HB3 0.07 0.04 0.02 -0.04 2.03 2.11 3hldA1 MET 36 HG2 -0.07 0.04 -0.15 -0.04 2.63 2.41 3hldA1 MET 36 HG3 -0.02 -0.06 -0.50 -0.04 2.56 1.94 3hldA1 MET 36 HE3 -0.03 0.00 -0.10 -0.04 2.10 1.93 3hldA1 ALA 37 H 0.26 0.63 0.37 -0.55 8.40 9.12 3hldA1 ALA 37 HA 0.23 0.27 0.94 -0.75 4.34 5.03 3hldA1 ALA 37 HB3 0.22 -0.01 -0.02 -0.04 1.41 1.55 3hldA1 ARG 38 H 0.09 0.56 0.32 -0.55 8.46 8.88 3hldA1 ARG 38 HA -0.05 0.28 0.80 -0.75 4.34 4.62 3hldA1 ARG 38 HB2 -0.08 -0.08 0.02 -0.04 1.90 1.71 3hldA1 ARG 38 HB3 -0.40 0.19 0.12 -0.04 1.80 1.67 3hldA1 ARG 38 HG2 -0.12 0.05 -0.02 -0.04 1.67 1.54 3hldA1 ARG 38 HG3 -0.07 -0.11 -0.30 -0.04 1.67 1.14 3hldA1 ARG 38 HD2 -0.21 -0.06 -0.09 -0.04 3.22 2.82 3hldA1 ARG 38 HD3 -0.64 -0.02 -0.08 -0.04 3.22 2.44 3hldA1 ASP 39 H -0.02 0.36 0.26 -0.55 8.40 8.46 3hldA1 ASP 39 HA 0.05 0.36 0.99 -0.75 4.63 5.28 3hldA1 ASP 39 HB2 0.02 0.14 0.31 -0.04 2.71 3.14 3hldA1 ASP 39 HB3 -0.01 0.06 0.10 -0.04 2.70 2.82 3hldA1 ALA 40 H 0.05 0.32 0.19 -0.55 8.40 8.42 3hldA1 ALA 40 HA 0.09 0.13 0.50 -0.75 4.34 4.31 3hldA1 ALA 40 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3hldA1 SER 41 H 0.04 0.06 0.01 -0.55 8.46 8.02 3hldA1 SER 41 HA 0.02 0.16 0.26 -0.75 4.49 4.18 3hldA1 SER 41 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 3hldA1 SER 41 HB3 0.02 0.05 0.13 -0.04 3.93 4.09 3hldA1 GLY 42 H 0.05 0.08 -0.39 -0.55 8.43 7.63 3hldA1 GLY 42 HA2 0.03 0.10 0.24 -0.51 4.01 3.86 3hldA1 GLY 42 HA3 0.03 0.23 0.78 -0.51 4.01 4.54 3hldA1 ASN 43 H 0.01 0.02 -0.28 -0.55 8.53 7.73 3hldA1 ASN 43 HA -0.02 0.11 0.35 -0.75 4.76 4.45 3hldA1 ASN 43 HB2 -0.00 -0.07 0.03 -0.04 2.88 2.80 3hldA1 ASN 43 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 3hldA1 ASN 43 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3hldA1 ASN 43 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 3hldA1 LEU 44 H -0.04 -0.05 -0.28 -0.55 8.37 7.45 3hldA1 LEU 44 HA -0.20 0.20 0.85 -0.75 4.35 4.45 3hldA1 LEU 44 HB2 -0.17 0.12 -0.07 -0.04 1.64 1.48 3hldA1 LEU 44 HB3 -0.07 -0.18 0.07 -0.04 1.64 1.42 3hldA1 LEU 44 HG -0.08 0.09 -0.51 -0.04 1.64 1.11 3hldA1 LEU 44 HD13 -0.55 0.00 -0.08 -0.04 0.93 0.26 3hldA1 LEU 44 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.50 3hldA1 ASN 45 H -0.08 0.25 -0.11 -0.55 8.53 8.05 3hldA1 ASN 45 HA -0.05 0.15 0.72 -0.75 4.76 4.82 3hldA1 ASN 45 HB2 -0.07 0.09 -0.10 -0.04 2.88 2.76 3hldA1 ASN 45 HB3 -0.05 0.02 0.06 -0.04 2.79 2.79 3hldA1 ASN 45 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.86 3hldA1 ASN 45 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 3hldA1 TYR 46 H 0.09 0.67 0.26 -0.55 8.29 8.76 3hldA1 TYR 46 HA -0.05 0.14 0.85 -0.75 4.56 4.74 3hldA1 TYR 46 HB2 -0.09 0.00 -0.07 -0.04 3.06 2.86 3hldA1 TYR 46 HB3 0.02 -0.00 0.17 -0.04 2.98 3.13 3hldA1 TYR 46 HD2 0.09 -0.03 -0.13 -0.04 7.15 7.04 3hldA1 TYR 46 HE2 0.10 -0.02 -0.14 -0.04 6.85 6.75 3hldA1 THR 47 H -0.34 0.30 0.20 -0.55 8.28 7.89 3hldA1 THR 47 HA -0.23 0.31 1.00 -0.75 4.39 4.71 3hldA1 THR 47 HB -0.18 -0.01 0.10 -0.04 4.32 4.19 3hldA1 THR 47 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.88 3hldA1 ARG 48 H -0.36 0.69 0.34 -0.55 8.46 8.57 3hldA1 ARG 48 HA -0.44 0.16 0.85 -0.75 4.34 4.15 3hldA1 ARG 48 HB2 -0.32 -0.03 0.05 -0.04 1.90 1.56 3hldA1 ARG 48 HB3 -0.74 0.04 -0.03 -0.04 1.80 1.03 3hldA1 ARG 48 HG2 -1.06 -0.08 -0.38 -0.04 1.67 0.11 3hldA1 ARG 48 HG3 -0.13 -0.02 -0.08 -0.04 1.67 1.40 3hldA1 ARG 48 HD2 -0.27 -0.01 0.07 -0.04 3.22 2.97 3hldA1 ARG 48 HD3 -0.37 0.21 0.22 -0.04 3.22 3.24 3hldA1 CYS 49 H -0.54 0.24 0.20 -0.55 8.50 7.84 3hldA1 CYS 49 HA -0.29 0.24 1.08 -0.75 4.58 4.86 3hldA1 CYS 49 HB2 -0.24 -0.04 0.15 -0.04 2.97 2.79 3hldA1 CYS 49 HB3 -0.16 0.42 0.10 -0.04 2.97 3.29 3hldA1 PHE 50 H -0.00 0.75 0.39 -0.55 8.34 8.92 3hldA1 PHE 50 HA -0.02 0.13 0.97 -0.75 4.62 4.95 3hldA1 PHE 50 HB2 0.05 -0.06 0.07 -0.04 3.15 3.17 3hldA1 PHE 50 HB3 0.07 0.03 -0.05 -0.04 3.06 3.07 3hldA1 PHE 50 HD2 -0.10 0.04 -0.12 -0.04 7.28 7.06 3hldA1 PHE 50 HE2 -0.29 0.00 -0.09 -0.04 7.38 6.96 3hldA1 PHE 50 HZ -0.10 -0.03 -0.05 -0.04 7.32 7.10 3hldA1 GLY 51 H 0.12 0.10 0.19 -0.55 8.43 8.29 3hldA1 GLY 51 HA2 0.08 0.02 0.42 -0.51 4.01 4.01 3hldA1 GLY 51 HA3 0.11 0.19 0.49 -0.51 4.01 4.29 3hldA1 ALA 52 H 0.07 0.68 0.28 -0.55 8.40 8.88 3hldA1 ALA 52 HA 0.03 0.10 0.67 -0.75 4.34 4.39 3hldA1 ALA 52 HB3 0.03 0.02 -0.03 -0.04 1.41 1.40 3hldA1 ARG 53 H 0.02 0.65 0.10 -0.55 8.46 8.68 3hldA1 ARG 53 HA 0.06 0.08 0.55 -0.75 4.34 4.28 3hldA1 ARG 53 HB2 0.04 -0.07 0.13 -0.04 1.90 1.96 3hldA1 ARG 53 HB3 0.02 0.03 -0.18 -0.04 1.80 1.62 3hldA1 ARG 53 HG2 0.01 0.13 -0.11 -0.04 1.67 1.65 3hldA1 ARG 53 HG3 0.00 -0.09 -0.16 -0.04 1.67 1.38 3hldA1 ARG 53 HD2 0.01 0.06 -0.19 -0.04 3.22 3.06 3hldA1 ARG 53 HD3 -0.00 0.04 -0.17 -0.04 3.22 3.04 3hldA1 THR 54 H 0.04 0.27 -0.36 -0.55 8.28 7.68 3hldA1 THR 54 HA 0.07 0.16 0.56 -0.75 4.39 4.42 3hldA1 THR 54 HB -0.00 0.07 -0.13 -0.04 4.32 4.22 3hldA1 THR 54 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 3hldA1 VAL 55 H 0.08 0.11 0.08 -0.55 8.24 7.96 3hldA1 VAL 55 HA 0.04 0.28 0.86 -0.75 4.13 4.56 3hldA1 VAL 55 HB 0.05 0.05 0.09 -0.04 2.12 2.27 3hldA1 VAL 55 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 3hldA1 VAL 55 HG23 0.12 -0.02 -0.20 -0.04 0.95 0.81 3hldA1 ARG 56 H -0.03 0.01 -0.04 -0.55 8.46 7.85 3hldA1 ARG 56 HA -0.07 0.08 0.69 -0.75 4.34 4.28 3hldA1 ARG 56 HB2 -0.17 -0.01 0.09 -0.04 1.90 1.77 3hldA1 ARG 56 HB3 -0.18 0.13 -0.04 -0.04 1.80 1.66 3hldA1 ARG 56 HG2 -0.30 0.01 -0.01 -0.04 1.67 1.34 3hldA1 ARG 56 HG3 -0.42 -0.10 0.03 -0.04 1.67 1.15 3hldA1 ARG 56 HD2 -0.44 0.05 -0.01 -0.04 3.22 2.78 3hldA1 ARG 56 HD3 -1.45 -0.04 -0.02 -0.04 3.22 1.67 3hldA1 ARG 57 H -0.04 0.09 0.12 -0.55 8.46 8.07 3hldA1 ARG 57 HA -0.02 0.24 0.38 -0.75 4.34 4.18 3hldA1 ARG 57 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.86 3hldA1 ARG 57 HB3 -0.02 -0.08 -0.10 -0.04 1.80 1.56 3hldA1 ARG 57 HG2 -0.01 0.01 -0.35 -0.04 1.67 1.29 3hldA1 ARG 57 HG3 -0.01 0.02 -0.08 -0.04 1.67 1.55 3hldA1 ARG 57 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 3hldA1 ARG 57 HD3 -0.01 0.15 -0.07 -0.04 3.22 3.25 3hldA1 ASP 58 H -0.02 0.52 0.27 -0.55 8.40 8.62 3hldA1 ASP 58 HA -0.04 0.22 0.56 -0.75 4.63 4.62 3hldA1 ASP 58 HB2 -0.02 -0.08 0.20 -0.04 2.71 2.77 3hldA1 ASP 58 HB3 -0.03 0.19 0.11 -0.04 2.70 2.94 3hldA1 GLU 59 H -0.02 0.20 0.16 -0.55 8.60 8.39 3hldA1 GLU 59 HA -0.02 0.00 0.42 -0.75 4.29 3.93 3hldA1 GLU 59 HB2 -0.01 0.00 0.11 -0.04 2.09 2.14 3hldA1 GLU 59 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 3hldA1 GLU 59 HG2 -0.02 0.00 0.11 -0.04 2.34 2.39 3hldA1 GLU 59 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.26 3hldA1 ASN 60 H -0.02 0.02 -0.37 -0.55 8.53 7.62 3hldA1 ASN 60 HA -0.01 0.27 0.86 -0.75 4.76 5.13 3hldA1 ASN 60 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.79 3hldA1 ASN 60 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 3hldA1 ASN 60 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.89 3hldA1 ASN 60 HD22 -0.01 0.11 -0.12 -0.04 7.74 7.69 3hldA1 ASN 61 H -0.02 0.44 -0.35 -0.55 8.53 8.06 3hldA1 ASN 61 HA -0.01 0.08 0.23 -0.75 4.76 4.30 3hldA1 ASN 61 HB2 -0.01 -0.02 -0.25 -0.04 2.88 2.56 3hldA1 ASN 61 HB3 -0.01 0.21 0.09 -0.04 2.79 3.05 3hldA1 ASN 61 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 3hldA1 ASN 61 HD22 -0.01 0.02 0.03 -0.04 7.74 7.73 3hldA1 GLN 62 H -0.01 -0.12 -0.20 -0.55 8.47 7.60 3hldA1 GLN 62 HA -0.00 0.26 0.81 -0.75 4.36 4.68 3hldA1 GLN 62 HB2 -0.01 -0.08 -0.15 -0.04 2.15 1.87 3hldA1 GLN 62 HB3 -0.00 0.06 -0.04 -0.04 2.02 2.00 3hldA1 GLN 62 HG2 -0.01 -0.00 -0.41 -0.04 2.40 1.94 3hldA1 GLN 62 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 3hldA1 GLN 62 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 3hldA1 GLN 62 HE22 -0.01 0.39 -0.04 -0.04 7.69 8.00 3hldA1 LEU 63 H 0.00 0.21 0.07 -0.55 8.37 8.11 3hldA1 LEU 63 HA -0.01 0.24 0.83 -0.75 4.35 4.66 3hldA1 LEU 63 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 3hldA1 LEU 63 HB3 0.01 0.10 -0.03 -0.04 1.64 1.69 3hldA1 LEU 63 HG 0.00 -0.10 -0.25 -0.04 1.64 1.26 3hldA1 LEU 63 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3hldA1 LEU 63 HD23 0.00 0.10 -0.43 -0.04 0.89 0.51 3hldA1 PRO 64 HA -0.01 0.08 0.31 -0.51 4.44 4.31 3hldA1 PRO 64 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.32 3hldA1 PRO 64 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3hldA1 PRO 64 HG2 -0.01 0.05 0.01 -0.04 2.03 2.03 3hldA1 PRO 64 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 3hldA1 PRO 64 HD2 -0.01 0.14 0.13 -0.04 3.68 3.90 3hldA1 PRO 64 HD3 -0.02 0.16 0.13 -0.04 3.65 3.89 3hldA1 PRO 65 HA 0.00 0.25 0.46 -0.51 4.44 4.65 3hldA1 PRO 65 HB2 -0.03 0.04 -0.17 -0.04 2.28 2.08 3hldA1 PRO 65 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 3hldA1 PRO 65 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.98 3hldA1 PRO 65 HG3 -0.02 0.01 0.04 -0.04 2.03 2.01 3hldA1 PRO 65 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 3hldA1 PRO 65 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 3hldA1 LEU 66 H 0.01 0.51 0.08 -0.55 8.37 8.43 3hldA1 LEU 66 HA -0.00 0.07 0.64 -0.75 4.35 4.31 3hldA1 LEU 66 HB2 0.04 0.07 -0.52 -0.04 1.64 1.18 3hldA1 LEU 66 HB3 0.01 0.06 -0.16 -0.04 1.64 1.52 3hldA1 LEU 66 HG -0.02 -0.03 -0.32 -0.04 1.64 1.22 3hldA1 LEU 66 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 3hldA1 LEU 66 HD23 0.07 0.01 -0.28 -0.04 0.89 0.65 3hldA1 GLN 67 H -0.04 0.19 0.13 -0.55 8.47 8.21 3hldA1 GLN 67 HA -0.09 0.22 0.78 -0.75 4.36 4.51 3hldA1 GLN 67 HB2 -0.05 -0.02 -0.07 -0.04 2.15 1.98 3hldA1 GLN 67 HB3 -0.06 -0.11 0.04 -0.04 2.02 1.84 3hldA1 GLN 67 HG2 -0.04 0.13 -0.51 -0.04 2.40 1.94 3hldA1 GLN 67 HG3 -0.04 0.05 -0.10 -0.04 2.39 2.27 3hldA1 GLN 67 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 3hldA1 GLN 67 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.59 3hldA1 VAL 68 H -0.10 0.22 0.10 -0.55 8.24 7.91 3hldA1 VAL 68 HA -0.14 0.10 0.34 -0.75 4.13 3.67 3hldA1 VAL 68 HB -0.12 0.06 0.06 -0.04 2.12 2.08 3hldA1 VAL 68 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.79 3hldA1 VAL 68 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.79 3hldA1 ASP 69 H -0.07 0.06 -0.44 -0.55 8.40 7.41 3hldA1 ASP 69 HA -0.05 0.09 0.79 -0.75 4.63 4.70 3hldA1 ASP 69 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 3hldA1 ASP 69 HB3 -0.04 -0.02 -0.09 -0.04 2.70 2.50 3hldA1 THR 70 H -0.07 0.43 -0.33 -0.55 8.28 7.76 3hldA1 THR 70 HA -0.00 0.20 0.50 -0.75 4.39 4.33 3hldA1 THR 70 HB -0.03 0.03 0.12 -0.04 4.32 4.39 3hldA1 THR 70 HG23 0.05 0.09 -0.19 -0.04 1.22 1.13 3hldA1 PRO 71 HA 0.12 -0.03 0.22 -0.51 4.44 4.23 3hldA1 PRO 71 HB2 0.13 0.02 0.02 -0.04 2.28 2.41 3hldA1 PRO 71 HB3 0.12 -0.03 -0.06 -0.04 2.02 2.01 3hldA1 PRO 71 HG2 0.04 0.11 0.08 -0.04 2.03 2.22 3hldA1 PRO 71 HG3 0.04 -0.01 0.02 -0.04 2.03 2.04 3hldA1 PRO 71 HD2 0.04 0.23 -0.15 -0.04 3.68 3.77 3hldA1 PRO 71 HD3 0.02 0.28 0.26 -0.04 3.65 4.16 3hldA1 CYS 72 H 0.22 0.50 0.20 -0.55 8.50 8.87 3hldA1 CYS 72 HA 0.44 0.15 0.87 -0.75 4.58 5.28 3hldA1 CYS 72 HB2 0.36 0.07 0.02 -0.04 2.97 3.38 3hldA1 CYS 72 HB3 0.51 0.03 -0.06 -0.04 2.97 3.41 3hldA1 ARG 73 H 0.35 0.18 0.11 -0.55 8.46 8.55 3hldA1 ARG 73 HA -1.07 0.10 0.64 -0.75 4.34 3.25 3hldA1 ARG 73 HB2 -0.54 0.06 0.07 -0.04 1.90 1.44 3hldA1 ARG 73 HB3 -0.04 0.02 0.16 -0.04 1.80 1.91 3hldA1 ARG 73 HG2 -0.32 -0.09 -0.20 -0.04 1.67 1.01 3hldA1 ARG 73 HG3 -0.67 0.07 0.03 -0.04 1.67 1.05 3hldA1 ARG 73 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.94 3hldA1 ARG 73 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.13 3hldA1 LEU 74 H -0.38 0.54 0.36 -0.55 8.37 8.33 3hldA1 LEU 74 HA -0.14 0.15 0.55 -0.75 4.35 4.16 3hldA1 LEU 74 HB2 -0.13 0.11 -0.00 -0.04 1.64 1.58 3hldA1 LEU 74 HB3 -0.11 -0.16 -0.17 -0.04 1.64 1.15 3hldA1 LEU 74 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 3hldA1 LEU 74 HD13 0.11 -0.02 -0.28 -0.04 0.93 0.69 3hldA1 LEU 74 HD23 0.09 0.01 -0.22 -0.04 0.89 0.73 3hldA1 ALA 75 H -0.32 0.17 -0.01 -0.55 8.40 7.70 3hldA1 ALA 75 HA -0.24 0.25 0.45 -0.75 4.34 4.05 3hldA1 ALA 75 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 3hldA1 SER 76 H -0.05 -0.04 0.42 -0.55 8.46 8.24 3hldA1 SER 76 HA 0.14 0.29 0.54 -0.75 4.49 4.71 3hldA1 SER 76 HB2 0.03 -0.08 0.35 -0.04 3.95 4.21 3hldA1 SER 76 HB3 0.39 0.06 0.30 -0.04 3.93 4.64 3hldA1 ALA 77 H 0.04 0.46 -0.25 -0.55 8.40 8.11 3hldA1 ALA 77 HA 0.46 0.09 0.54 -0.75 4.34 4.67 3hldA1 ALA 77 HB3 -0.13 -0.00 -0.06 -0.04 1.41 1.18 3hldA1 THR 78 H 0.07 0.70 -0.39 -0.55 8.28 8.11 3hldA1 THR 78 HA 0.10 0.01 0.37 -0.75 4.39 4.12 3hldA1 THR 78 HB 0.10 0.10 -0.44 -0.04 4.32 4.03 3hldA1 THR 78 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 3hldA1 LYS 79 H 0.25 0.57 -0.36 -0.55 8.42 8.32 3hldA1 LYS 79 HA 0.17 0.04 0.30 -0.75 4.32 4.08 3hldA1 LYS 79 HB2 0.37 0.22 0.20 -0.04 1.87 2.61 3hldA1 LYS 79 HB3 0.24 -0.04 0.05 -0.04 1.79 1.99 3hldA1 LYS 79 HG2 0.22 -0.20 0.15 -0.04 1.46 1.59 3hldA1 LYS 79 HG3 0.28 0.19 0.23 -0.04 1.46 2.12 3hldA1 LYS 79 HD2 0.64 0.10 0.16 -0.04 1.69 2.55 3hldA1 LYS 79 HD3 0.48 -0.02 0.08 -0.04 1.68 2.18 3hldA1 LYS 79 HE2 0.32 0.00 0.10 -0.04 2.99 3.37 3hldA1 LYS 79 HE3 0.26 -0.17 0.13 -0.04 2.99 3.17 3hldA1 LEU 80 H 0.25 0.27 -0.21 -0.55 8.37 8.14 3hldA1 LEU 80 HA 0.06 0.08 0.55 -0.75 4.35 4.28 3hldA1 LEU 80 HB2 -0.11 0.07 0.08 -0.04 1.64 1.64 3hldA1 LEU 80 HB3 -0.14 0.08 0.03 -0.04 1.64 1.57 3hldA1 LEU 80 HG -0.31 -0.04 -0.28 -0.04 1.64 0.97 3hldA1 LEU 80 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.69 3hldA1 LEU 80 HD23 -1.27 0.00 -0.12 -0.04 0.89 -0.54 3hldA1 LEU 81 H 0.06 0.29 -0.26 -0.55 8.37 7.92 3hldA1 LEU 81 HA -0.02 0.06 0.34 -0.75 4.35 3.97 3hldA1 LEU 81 HB2 0.07 0.10 0.08 -0.04 1.64 1.84 3hldA1 LEU 81 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 3hldA1 LEU 81 HG 0.11 0.10 0.03 -0.04 1.64 1.84 3hldA1 LEU 81 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3hldA1 LEU 81 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 3hldA1 THR 82 H 0.10 0.51 -0.10 -0.55 8.28 8.25 3hldA1 THR 82 HA 0.10 -0.02 0.36 -0.75 4.39 4.08 3hldA1 THR 82 HB 0.11 0.10 0.11 -0.04 4.32 4.60 3hldA1 THR 82 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.16 3hldA1 THR 83 H 0.07 0.60 -0.21 -0.55 8.28 8.19 3hldA1 THR 83 HA 0.03 -0.07 0.36 -0.75 4.39 3.97 3hldA1 THR 83 HB 0.04 0.19 0.14 -0.04 4.32 4.64 3hldA1 THR 83 HG23 0.03 -0.01 -0.34 -0.04 1.22 0.86 3hldA1 ILE 84 H 0.02 0.57 -0.18 -0.55 8.25 8.11 3hldA1 ILE 84 HA 0.02 0.00 0.37 -0.75 4.18 3.82 3hldA1 ILE 84 HB 0.01 0.13 0.13 -0.04 1.89 2.13 3hldA1 ILE 84 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 3hldA1 ILE 84 HG13 -0.04 0.10 0.03 -0.04 1.21 1.27 3hldA1 ILE 84 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 3hldA1 ILE 84 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.59 3hldA1 MET 85 H 0.07 0.50 -0.21 -0.55 8.47 8.29 3hldA1 MET 85 HA 0.20 0.06 0.33 -0.75 4.52 4.36 3hldA1 MET 85 HB2 0.04 0.10 0.11 -0.04 2.15 2.35 3hldA1 MET 85 HB3 -0.13 -0.07 -0.04 -0.04 2.03 1.75 3hldA1 MET 85 HG2 0.38 0.02 -0.11 -0.04 2.63 2.88 3hldA1 MET 85 HG3 0.15 0.25 -0.02 -0.04 2.56 2.91 3hldA1 MET 85 HE3 0.23 -0.01 -0.27 -0.04 2.10 2.01 3hldA1 VAL 86 H 0.01 0.53 -0.19 -0.55 8.24 8.04 3hldA1 VAL 86 HA -0.05 0.01 0.42 -0.75 4.13 3.75 3hldA1 VAL 86 HB 0.01 0.18 0.13 -0.04 2.12 2.39 3hldA1 VAL 86 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 3hldA1 VAL 86 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 3hldA1 LEU 87 H 0.02 0.60 -0.11 -0.55 8.37 8.33 3hldA1 LEU 87 HA 0.02 -0.05 0.43 -0.75 4.35 3.99 3hldA1 LEU 87 HB2 0.03 0.16 0.12 -0.04 1.64 1.91 3hldA1 LEU 87 HB3 0.03 -0.07 0.01 -0.04 1.64 1.56 3hldA1 LEU 87 HG 0.02 0.10 0.03 -0.04 1.64 1.75 3hldA1 LEU 87 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 3hldA1 LEU 87 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3hldA1 GLN 88 H 0.06 0.54 -0.24 -0.55 8.47 8.29 3hldA1 GLN 88 HA 0.06 0.02 0.57 -0.75 4.36 4.25 3hldA1 GLN 88 HB2 0.21 0.09 0.13 -0.04 2.15 2.54 3hldA1 GLN 88 HB3 0.18 -0.03 -0.00 -0.04 2.02 2.13 3hldA1 GLN 88 HG2 0.07 0.13 0.11 -0.04 2.40 2.66 3hldA1 GLN 88 HG3 0.08 0.04 0.01 -0.04 2.39 2.48 3hldA1 GLN 88 HE21 0.02 0.26 -0.00 -0.04 6.97 7.21 3hldA1 GLN 88 HE22 0.03 0.26 0.13 -0.04 7.69 8.07 3hldA1 CYS 89 H 0.02 0.49 -0.12 -0.55 8.50 8.34 3hldA1 CYS 89 HA 0.04 0.05 0.46 -0.75 4.58 4.38 3hldA1 CYS 89 HB2 -0.04 0.15 0.13 -0.04 2.97 3.18 3hldA1 CYS 89 HB3 -0.03 -0.09 -0.04 -0.04 2.97 2.77 3hldA1 MET 90 H 0.01 0.46 -0.23 -0.55 8.47 8.17 3hldA1 MET 90 HA 0.01 0.15 0.54 -0.75 4.52 4.46 3hldA1 MET 90 HB2 0.00 -0.08 -0.00 -0.04 2.15 2.03 3hldA1 MET 90 HB3 0.01 0.15 0.16 -0.04 2.03 2.32 3hldA1 MET 90 HG2 0.00 0.08 0.11 -0.04 2.63 2.79 3hldA1 MET 90 HG3 0.00 -0.17 0.01 -0.04 2.56 2.36 3hldA1 MET 90 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 3hldA1 GLU 91 H 0.03 0.53 -0.08 -0.55 8.60 8.53 3hldA1 GLU 91 HA 0.02 -0.03 0.41 -0.75 4.29 3.93 3hldA1 GLU 91 HB2 0.03 0.18 0.23 -0.04 2.09 2.49 3hldA1 GLU 91 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3hldA1 GLU 91 HG2 0.02 -0.09 0.09 -0.04 2.34 2.32 3hldA1 GLU 91 HG3 0.03 0.27 0.13 -0.04 2.34 2.73 3hldA1 ARG 92 H 0.03 0.42 -0.25 -0.55 8.46 8.11 3hldA1 ARG 92 HA 0.02 0.09 0.58 -0.75 4.34 4.28 3hldA1 ARG 92 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 3hldA1 ARG 92 HB3 0.03 -0.03 0.15 -0.04 1.80 1.91 3hldA1 ARG 92 HG2 0.03 -0.03 0.00 -0.04 1.67 1.63 3hldA1 ARG 92 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 3hldA1 ARG 92 HD2 0.10 -0.02 -0.09 -0.04 3.22 3.17 3hldA1 ARG 92 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 3hldA1 GLY 93 H 0.02 0.39 -0.50 -0.55 8.43 7.79 3hldA1 GLY 93 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 3hldA1 GLY 93 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 3hldA1 LEU 94 H 0.01 0.41 -0.09 -0.55 8.37 8.16 3hldA1 LEU 94 HA 0.01 0.10 0.51 -0.75 4.35 4.22 3hldA1 LEU 94 HB2 0.00 -0.05 0.03 -0.04 1.64 1.59 3hldA1 LEU 94 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 3hldA1 LEU 94 HG 0.03 0.02 -0.09 -0.04 1.64 1.56 3hldA1 LEU 94 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 3hldA1 LEU 94 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 3hldA1 VAL 95 H 0.00 0.30 -0.11 -0.55 8.24 7.88 3hldA1 VAL 95 HA -0.01 0.17 0.74 -0.75 4.13 4.28 3hldA1 VAL 95 HB -0.01 -0.05 -0.04 -0.04 2.12 1.98 3hldA1 VAL 95 HG13 -0.01 0.00 -0.30 -0.04 0.97 0.62 3hldA1 VAL 95 HG23 -0.01 -0.03 -0.36 -0.04 0.95 0.51 3hldA1 ASP 96 H -0.01 0.20 0.14 -0.55 8.40 8.18 3hldA1 ASP 96 HA -0.01 0.23 0.83 -0.75 4.63 4.93 3hldA1 ASP 96 HB2 -0.01 0.16 -0.03 -0.04 2.71 2.79 3hldA1 ASP 96 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 3hldA1 LEU 97 H -0.01 0.26 0.11 -0.55 8.37 8.18 3hldA1 LEU 97 HA -0.02 0.08 0.22 -0.75 4.35 3.87 3hldA1 LEU 97 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 3hldA1 LEU 97 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 3hldA1 LEU 97 HG -0.00 0.03 0.02 -0.04 1.64 1.64 3hldA1 LEU 97 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 3hldA1 LEU 97 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.69 3hldA1 ASP 98 H -0.03 0.10 -0.25 -0.55 8.40 7.67 3hldA1 ASP 98 HA -0.07 0.07 0.70 -0.75 4.63 4.57 3hldA1 ASP 98 HB2 -0.03 0.02 0.01 -0.04 2.71 2.68 3hldA1 ASP 98 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 3hldA1 GLU 99 H -0.03 0.30 -0.38 -0.55 8.60 7.95 3hldA1 GLU 99 HA -0.02 0.04 0.50 -0.75 4.29 4.06 3hldA1 GLU 99 HB2 -0.02 -0.10 0.16 -0.04 2.09 2.10 3hldA1 GLU 99 HB3 -0.02 0.05 0.11 -0.04 1.99 2.08 3hldA1 GLU 99 HG2 -0.02 0.16 0.03 -0.04 2.34 2.47 3hldA1 GLU 99 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 3hldA1 THR 100 H -0.02 0.10 0.19 -0.55 8.28 8.00 3hldA1 THR 100 HA -0.02 0.21 0.59 -0.75 4.39 4.42 3hldA1 THR 100 HB -0.04 -0.00 0.13 -0.04 4.32 4.37 3hldA1 THR 100 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 3hldA1 VAL 101 H -0.05 0.69 0.28 -0.55 8.24 8.61 3hldA1 VAL 101 HA -0.04 0.12 0.44 -0.75 4.13 3.90 3hldA1 VAL 101 HB -0.08 -0.06 0.09 -0.04 2.12 2.03 3hldA1 VAL 101 HG13 -0.06 0.02 -0.25 -0.04 0.97 0.64 3hldA1 VAL 101 HG23 -0.16 0.06 -0.09 -0.04 0.95 0.72 3hldA1 ASP 102 H -0.05 0.07 -0.49 -0.55 8.40 7.38 3hldA1 ASP 102 HA -0.07 0.07 0.11 -0.75 4.63 3.98 3hldA1 ASP 102 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.62 3hldA1 ASP 102 HB3 -0.04 0.08 -0.06 -0.04 2.70 2.64 3hldA1 ARG 103 H -0.02 0.13 -0.28 -0.55 8.46 7.74 3hldA1 ARG 103 HA -0.01 0.08 0.30 -0.75 4.34 3.96 3hldA1 ARG 103 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.88 3hldA1 ARG 103 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.80 3hldA1 ARG 103 HG2 -0.00 0.06 -0.21 -0.04 1.67 1.47 3hldA1 ARG 103 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 3hldA1 ARG 103 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 3hldA1 ARG 103 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3hldA1 LEU 104 H -0.01 0.04 -0.18 -0.55 8.37 7.68 3hldA1 LEU 104 HA 0.01 0.22 0.72 -0.75 4.35 4.55 3hldA1 LEU 104 HB2 0.01 -0.06 0.06 -0.04 1.64 1.60 3hldA1 LEU 104 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 3hldA1 LEU 104 HG -0.00 -0.08 -0.10 -0.04 1.64 1.42 3hldA1 LEU 104 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.90 3hldA1 LEU 104 HD23 0.00 0.03 -0.12 -0.04 0.89 0.77 3hldA1 LEU 105 H -0.02 0.68 -0.02 -0.55 8.37 8.46 3hldA1 LEU 105 HA 0.08 0.17 0.87 -0.75 4.35 4.71 3hldA1 LEU 105 HB2 -0.10 0.04 0.15 -0.04 1.64 1.69 3hldA1 LEU 105 HB3 -0.13 -0.15 0.17 -0.04 1.64 1.48 3hldA1 LEU 105 HG 0.05 -0.03 -0.16 -0.04 1.64 1.46 3hldA1 LEU 105 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 3hldA1 LEU 105 HD23 0.30 0.06 -0.14 -0.04 0.89 1.07 3hldA1 PRO 106 HA -0.06 0.02 0.51 -0.51 4.44 4.39 3hldA1 PRO 106 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 3hldA1 PRO 106 HB3 -0.02 0.16 0.11 -0.04 2.02 2.22 3hldA1 PRO 106 HG2 0.02 -0.06 -0.02 -0.04 2.03 1.94 3hldA1 PRO 106 HG3 0.01 0.10 0.00 -0.04 2.03 2.10 3hldA1 PRO 106 HD2 0.04 0.19 -0.19 -0.04 3.68 3.67 3hldA1 PRO 106 HD3 0.00 0.29 -0.46 -0.04 3.65 3.44 3hldA1 ASP 107 H 0.04 0.15 -0.29 -0.55 8.40 7.75 3hldA1 ASP 107 HA 0.02 0.13 0.48 -0.75 4.63 4.51 3hldA1 ASP 107 HB2 0.21 0.05 -0.02 -0.04 2.71 2.92 3hldA1 ASP 107 HB3 0.11 0.03 0.04 -0.04 2.70 2.83 3hldA1 LEU 108 H -0.29 0.09 -0.25 -0.55 8.37 7.38 3hldA1 LEU 108 HA -0.73 0.15 0.58 -0.75 4.35 3.60 3hldA1 LEU 108 HB2 -2.29 -0.06 0.07 -0.04 1.64 -0.67 3hldA1 LEU 108 HB3 -0.66 0.09 0.11 -0.04 1.64 1.15 3hldA1 LEU 108 HG -0.58 0.04 -0.26 -0.04 1.64 0.80 3hldA1 LEU 108 HD13 -1.13 0.01 0.02 -0.04 0.93 -0.21 3hldA1 LEU 108 HD23 -0.72 -0.04 -0.05 -0.04 0.89 0.04 3hldA1 SER 109 H -0.22 0.48 -0.06 -0.55 8.46 8.11 3hldA1 SER 109 HA -0.19 -0.01 0.35 -0.75 4.49 3.88 3hldA1 SER 109 HB2 -0.10 0.10 0.12 -0.04 3.95 4.03 3hldA1 SER 109 HB3 -0.10 -0.01 0.02 -0.04 3.93 3.80 3hldA1 ALA 110 H -0.11 0.31 -0.46 -0.55 8.40 7.59 3hldA1 ALA 110 HA -0.07 0.02 0.44 -0.75 4.34 3.97 3hldA1 ALA 110 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 3hldA1 MET 111 H -0.15 0.35 -0.43 -0.55 8.47 7.69 3hldA1 MET 111 HA -0.07 0.03 0.45 -0.75 4.52 4.18 3hldA1 MET 111 HB2 -0.20 0.04 0.16 -0.04 2.15 2.12 3hldA1 MET 111 HB3 -0.11 -0.03 0.09 -0.04 2.03 1.94 3hldA1 MET 111 HG2 -0.03 -0.04 0.05 -0.04 2.63 2.57 3hldA1 MET 111 HG3 -0.17 -0.03 0.24 -0.04 2.56 2.57 3hldA1 MET 111 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.00 3hldA1 PRO 112 HA -0.10 0.10 0.65 -0.51 4.44 4.58 3hldA1 PRO 112 HB2 -0.10 -0.04 0.02 -0.04 2.28 2.13 3hldA1 PRO 112 HB3 -0.07 0.00 0.03 -0.04 2.02 1.94 3hldA1 PRO 112 HG2 -0.10 -0.03 -0.03 -0.04 2.03 1.83 3hldA1 PRO 112 HG3 -0.05 0.01 0.03 -0.04 2.03 1.97 3hldA1 PRO 112 HD2 -0.07 0.05 0.22 -0.04 3.68 3.85 3hldA1 PRO 112 HD3 -0.05 0.21 0.23 -0.04 3.65 3.99 3hldA1 VAL 113 H -0.12 0.66 0.24 -0.55 8.24 8.47 3hldA1 VAL 113 HA -0.17 0.15 0.76 -0.75 4.13 4.11 3hldA1 VAL 113 HB -0.11 -0.03 -0.14 -0.04 2.12 1.79 3hldA1 VAL 113 HG13 -0.13 -0.03 -0.55 -0.04 0.97 0.22 3hldA1 VAL 113 HG23 -0.13 -0.01 -0.21 -0.04 0.95 0.55 3hldA1 LEU 114 H -0.22 0.79 0.17 -0.55 8.37 8.56 3hldA1 LEU 114 HA -0.23 0.10 0.66 -0.75 4.35 4.13 3hldA1 LEU 114 HB2 -0.37 -0.02 0.01 -0.04 1.64 1.22 3hldA1 LEU 114 HB3 -0.28 0.02 0.10 -0.04 1.64 1.44 3hldA1 LEU 114 HG -0.29 -0.09 -0.18 -0.04 1.64 1.04 3hldA1 LEU 114 HD13 -0.47 0.06 -0.02 -0.04 0.93 0.46 3hldA1 LEU 114 HD23 -0.32 -0.02 -0.15 -0.04 0.89 0.36 3hldA1 GLU 115 H -0.19 0.65 0.17 -0.55 8.60 8.68 3hldA1 GLU 115 HA -0.09 0.12 0.83 -0.75 4.29 4.40 3hldA1 GLU 115 HB2 -0.09 0.02 -0.31 -0.04 2.09 1.66 3hldA1 GLU 115 HB3 -0.09 0.01 0.03 -0.04 1.99 1.90 3hldA1 GLU 115 HG2 -0.04 -0.03 -0.07 -0.04 2.34 2.16 3hldA1 GLU 115 HG3 -0.05 0.01 -0.05 -0.04 2.34 2.21 3hldA1 GLY 116 H -0.09 0.09 -0.01 -0.55 8.43 7.87 3hldA1 GLY 116 HA2 0.08 -0.03 0.31 -0.51 4.01 3.87 3hldA1 GLY 116 HA3 0.03 0.09 0.54 -0.51 4.01 4.15 3hldA1 PHE 117 H 0.18 0.23 0.22 -0.55 8.34 8.41 3hldA1 PHE 117 HA 0.02 0.08 0.78 -0.75 4.62 4.74 3hldA1 PHE 117 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.08 3hldA1 PHE 117 HB3 0.04 0.01 -0.05 -0.04 3.06 3.02 3hldA1 PHE 117 HD2 0.05 0.00 -0.36 -0.04 7.28 6.93 3hldA1 PHE 117 HE2 0.07 -0.06 -0.07 -0.04 7.38 7.29 3hldA1 PHE 117 HZ 0.13 -0.02 -0.13 -0.04 7.32 7.25 3hldA1 ASP 118 H 0.19 0.56 0.10 -0.55 8.40 8.70 3hldA1 ASP 118 HA 0.06 0.14 0.44 -0.75 4.63 4.52 3hldA1 ASP 118 HB2 0.10 0.04 0.19 -0.04 2.71 3.01 3hldA1 ASP 118 HB3 0.07 -0.29 0.14 -0.04 2.70 2.58 3hldA1 ASP 119 H 0.04 0.13 0.18 -0.55 8.40 8.20 3hldA1 ASP 119 HA 0.04 0.18 0.54 -0.75 4.63 4.63 3hldA1 ALA 120 H 0.04 -0.05 -0.06 -0.55 8.40 7.79 3hldA1 ALA 120 HA 0.03 0.18 0.66 -0.75 4.34 4.45 3hldA1 ALA 120 HB3 0.04 -0.02 0.06 -0.04 1.41 1.44 3hldA1 GLY 121 H 0.09 -0.20 -0.20 -0.55 8.43 7.57 3hldA1 GLY 121 HA2 0.10 0.15 0.16 -0.51 4.01 3.90 3hldA1 GLY 121 HA3 0.04 0.23 0.77 -0.51 4.01 4.54 3hldA1 ASN 122 H 0.12 -0.13 0.07 -0.55 8.53 8.03 3hldA1 ASN 122 HA 0.20 0.15 0.49 -0.75 4.76 4.85 3hldA1 ASN 122 HB2 0.09 -0.05 -0.01 -0.04 2.88 2.87 3hldA1 ASN 122 HB3 0.11 0.09 0.08 -0.04 2.79 3.04 3hldA1 ASN 122 HD21 0.05 0.02 -0.00 -0.04 7.03 7.05 3hldA1 ASN 122 HD22 0.06 0.05 0.02 -0.04 7.74 7.83 3hldA1 ALA 123 H 0.25 0.12 0.15 -0.55 8.40 8.37 3hldA1 ALA 123 HA -0.19 0.12 0.55 -0.75 4.34 4.06 3hldA1 ALA 123 HB3 -0.21 0.02 0.07 -0.04 1.41 1.25 3hldA1 ARG 124 H -0.36 0.36 0.18 -0.55 8.46 8.09 3hldA1 ARG 124 HA -0.07 0.09 0.81 -0.75 4.34 4.42 3hldA1 ARG 124 HB2 -0.04 -0.12 -0.18 -0.04 1.90 1.52 3hldA1 ARG 124 HB3 -0.14 0.14 -0.21 -0.04 1.80 1.55 3hldA1 ARG 124 HG2 -0.07 0.05 -0.24 -0.04 1.67 1.36 3hldA1 ARG 124 HG3 -0.05 0.01 -0.07 -0.04 1.67 1.52 3hldA1 ARG 124 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 3hldA1 ARG 124 HD3 -0.01 -0.12 -0.13 -0.04 3.22 2.92 3hldA1 LEU 125 H -0.07 0.17 0.12 -0.55 8.37 8.04 3hldA1 LEU 125 HA -0.14 0.25 0.86 -0.75 4.35 4.56 3hldA1 LEU 125 HB2 -0.06 -0.02 -0.04 -0.04 1.64 1.47 3hldA1 LEU 125 HB3 -0.10 0.03 -0.03 -0.04 1.64 1.50 3hldA1 LEU 125 HG -0.10 -0.07 -0.35 -0.04 1.64 1.09 3hldA1 LEU 125 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 3hldA1 LEU 125 HD23 -0.17 0.02 -0.22 -0.04 0.89 0.48 3hldA1 ARG 126 H -0.10 0.50 0.27 -0.55 8.46 8.58 3hldA1 ARG 126 HA -0.06 0.09 0.50 -0.75 4.34 4.11 3hldA1 ARG 126 HB2 -0.06 -0.06 0.12 -0.04 1.90 1.87 3hldA1 ARG 126 HB3 -0.06 0.07 -0.10 -0.04 1.80 1.67 3hldA1 ARG 126 HG2 -0.09 0.07 -0.18 -0.04 1.67 1.43 3hldA1 ARG 126 HG3 -0.08 -0.05 -0.31 -0.04 1.67 1.19 3hldA1 ARG 126 HD2 -0.06 0.05 -0.09 -0.04 3.22 3.09 3hldA1 ARG 126 HD3 -0.05 -0.02 -0.10 -0.04 3.22 3.00 3hldA1 GLU 127 H -0.05 0.12 0.13 -0.55 8.60 8.25 3hldA1 GLU 127 HA -0.07 0.13 0.66 -0.75 4.29 4.25 3hldA1 GLU 127 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 3hldA1 GLU 127 HB3 -0.05 0.01 0.04 -0.04 1.99 1.94 3hldA1 GLU 127 HG2 -0.06 0.13 0.02 -0.04 2.34 2.40 3hldA1 GLU 127 HG3 -0.06 0.05 0.07 -0.04 2.34 2.36 3hldA1 ARG 128 H -0.09 0.21 0.18 -0.55 8.46 8.21 3hldA1 ARG 128 HA -0.10 -0.02 0.36 -0.75 4.34 3.83 3hldA1 ARG 128 HB2 -0.13 0.10 0.12 -0.04 1.90 1.96 3hldA1 ARG 128 HB3 -0.11 0.01 0.11 -0.04 1.80 1.78 3hldA1 ARG 128 HG2 -0.12 0.12 -0.27 -0.04 1.67 1.36 3hldA1 ARG 128 HG3 -0.14 -0.04 0.05 -0.04 1.67 1.49 3hldA1 ARG 128 HD2 -0.14 -0.01 -0.00 -0.04 3.22 3.02 3hldA1 ARG 128 HD3 -0.18 -0.02 0.02 -0.04 3.22 3.00 3hldA1 ARG 129 H -0.09 0.10 0.16 -0.55 8.46 8.08 3hldA1 ARG 129 HA -0.06 0.11 0.89 -0.75 4.34 4.52 3hldA1 ARG 129 HB2 -0.06 -0.04 0.18 -0.04 1.90 1.94 3hldA1 ARG 129 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.73 3hldA1 ARG 129 HG2 -0.05 0.06 -0.07 -0.04 1.67 1.57 3hldA1 ARG 129 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 3hldA1 ARG 129 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 3hldA1 ARG 129 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 3hldA1 GLY 130 H -0.06 0.11 0.09 -0.55 8.43 8.03 3hldA1 GLY 130 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 3hldA1 GLY 130 HA3 -0.06 0.19 0.66 -0.51 4.01 4.29 3hldA1 LYS 131 H -0.03 0.14 0.14 -0.55 8.42 8.11 3hldA1 LYS 131 HA -0.08 0.19 0.75 -0.75 4.32 4.43 3hldA1 LYS 131 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 3hldA1 LYS 131 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 3hldA1 LYS 131 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.36 3hldA1 LYS 131 HG3 -0.03 0.00 0.01 -0.04 1.46 1.41 3hldA1 LYS 131 HD2 -0.06 0.12 -0.26 -0.04 1.69 1.46 3hldA1 LYS 131 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.54 3hldA1 LYS 131 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 3hldA1 LYS 131 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 3hldA1 ILE 132 H -0.11 0.19 0.18 -0.55 8.25 7.96 3hldA1 ILE 132 HA -0.08 0.09 0.73 -0.75 4.18 4.17 3hldA1 ILE 132 HB -0.15 -0.07 0.11 -0.04 1.89 1.74 3hldA1 ILE 132 HG12 -0.22 0.08 0.10 -0.04 1.49 1.41 3hldA1 ILE 132 HG13 -0.19 0.05 0.07 -0.04 1.21 1.10 3hldA1 ILE 132 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 3hldA1 ILE 132 HD13 -0.28 0.01 -0.04 -0.04 0.88 0.53 3hldA1 THR 133 H 0.48 0.11 0.19 -0.55 8.28 8.52 3hldA1 THR 133 HA -0.00 0.28 0.95 -0.75 4.39 4.87 3hldA1 THR 133 HB -0.05 0.14 -0.05 -0.04 4.32 4.31 3hldA1 THR 133 HG23 0.05 0.04 -0.20 -0.04 1.22 1.07 3hldA1 LEU 134 H -0.03 0.52 0.15 -0.55 8.37 8.46 3hldA1 LEU 134 HA -0.02 -0.00 0.41 -0.75 4.35 3.98 3hldA1 LEU 134 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3hldA1 LEU 134 HB3 -0.03 0.13 0.19 -0.04 1.64 1.89 3hldA1 LEU 134 HG -0.02 -0.02 -0.10 -0.04 1.64 1.47 3hldA1 LEU 134 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3hldA1 LEU 134 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.68 3hldA1 ARG 135 H -0.09 0.47 0.01 -0.55 8.46 8.31 3hldA1 ARG 135 HA -0.04 0.08 0.40 -0.75 4.34 4.02 3hldA1 ARG 135 HB2 -0.09 0.06 -0.04 -0.04 1.90 1.79 3hldA1 ARG 135 HB3 -0.21 -0.01 -0.08 -0.04 1.80 1.46 3hldA1 ARG 135 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 3hldA1 ARG 135 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.59 3hldA1 ARG 135 HD2 -0.08 0.00 -0.07 -0.04 3.22 3.03 3hldA1 ARG 135 HD3 -0.02 0.09 -0.05 -0.04 3.22 3.21 3hldA1 HIS 136 H -0.16 0.12 -0.33 -0.55 8.41 7.49 3hldA1 HIS 136 HA -0.06 0.11 0.44 -0.75 4.63 4.36 3hldA1 HIS 136 HB2 -0.09 0.15 0.13 -0.04 3.26 3.41 3hldA1 HIS 136 HB3 -0.11 -0.08 -0.25 -0.04 3.20 2.71 3hldA1 HIS 136 HD2 -0.04 -0.00 -0.03 -0.04 6.97 6.86 3hldA1 HIS 136 HE1 -0.04 0.13 0.01 -0.04 7.75 7.80 3hldA1 LEU 137 H -0.02 0.43 -0.20 -0.55 8.37 8.04 3hldA1 LEU 137 HA -0.14 -0.07 0.49 -0.75 4.35 3.88 3hldA1 LEU 137 HB2 -0.04 0.21 0.15 -0.04 1.64 1.92 3hldA1 LEU 137 HB3 -0.05 0.03 0.01 -0.04 1.64 1.58 3hldA1 LEU 137 HG -0.05 0.13 -0.02 -0.04 1.64 1.66 3hldA1 LEU 137 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 3hldA1 LEU 137 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.70 3hldA1 LEU 138 H -0.05 0.46 -0.12 -0.55 8.37 8.12 3hldA1 LEU 138 HA -0.06 0.01 0.32 -0.75 4.35 3.86 3hldA1 LEU 138 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 3hldA1 LEU 138 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 3hldA1 LEU 138 HG -0.01 0.16 0.02 -0.04 1.64 1.77 3hldA1 LEU 138 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3hldA1 LEU 138 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 3hldA1 THR 139 H -0.05 0.17 -0.52 -0.55 8.28 7.33 3hldA1 THR 139 HA 0.22 0.26 0.80 -0.75 4.39 4.92 3hldA1 THR 139 HB 0.20 -0.06 0.07 -0.04 4.32 4.48 3hldA1 THR 139 HG23 0.15 0.08 -0.11 -0.04 1.22 1.30 3hldA1 HIS 140 H -0.37 0.27 -0.27 -0.55 8.41 7.49 3hldA1 HIS 140 HA -0.38 -0.07 0.41 -0.75 4.63 3.84 3hldA1 HIS 140 HB2 -1.21 0.19 -0.04 -0.04 3.26 2.16 3hldA1 HIS 140 HB3 -1.09 0.15 0.13 -0.04 3.20 2.35 3hldA1 HIS 140 HD2 -0.58 0.09 -0.22 -0.04 6.97 6.21 3hldA1 HIS 140 HE1 -0.12 0.06 0.16 -0.04 7.75 7.81 3hldA1 THR 141 H -0.13 0.55 0.02 -0.55 8.28 8.17 3hldA1 THR 141 HA -0.16 0.39 0.94 -0.75 4.39 4.81 3hldA1 THR 141 HB 0.07 -0.10 0.11 -0.04 4.32 4.36 3hldA1 THR 141 HG23 0.11 0.07 -0.27 -0.04 1.22 1.09 3hldA1 SER 142 H -0.20 0.15 -0.09 -0.55 8.46 7.77 3hldA1 SER 142 HA -0.27 0.07 0.45 -0.75 4.49 3.99 3hldA1 SER 142 HB2 -0.20 0.06 0.01 -0.04 3.95 3.78 3hldA1 SER 142 HB3 -0.14 -0.00 -0.16 -0.04 3.93 3.58 3hldA1 GLY 143 H -0.22 0.16 -0.26 -0.55 8.43 7.56 3hldA1 GLY 143 HA2 -0.19 0.03 0.09 -0.51 4.01 3.43 3hldA1 GLY 143 HA3 -0.20 0.45 0.55 -0.51 4.01 4.30 3hldA1 LEU 144 H -0.23 -0.04 -0.21 -0.55 8.37 7.34 3hldA1 LEU 144 HA -0.22 0.13 0.53 -0.75 4.35 4.03 3hldA1 LEU 144 HB2 -0.21 -0.13 -0.01 -0.04 1.64 1.25 3hldA1 LEU 144 HB3 -0.19 0.01 -0.05 -0.04 1.64 1.38 3hldA1 LEU 144 HG -0.23 0.00 -0.15 -0.04 1.64 1.22 3hldA1 LEU 144 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3hldA1 LEU 144 HD23 -0.15 0.05 -0.11 -0.04 0.89 0.64 3hldA1 SER 145 H -0.25 0.23 0.10 -0.55 8.46 7.99 3hldA1 SER 145 HA -0.29 0.37 0.68 -0.75 4.49 4.49 3hldA1 SER 145 HB2 -0.29 0.05 -0.15 -0.04 3.95 3.52 3hldA1 SER 145 HB3 -0.25 0.02 0.01 -0.04 3.93 3.67 3hldA1 TYR 146 H -0.11 0.26 0.23 -0.55 8.29 8.13 3hldA1 TYR 146 HA -0.27 0.17 0.87 -0.75 4.56 4.58 3hldA1 TYR 146 HB2 -0.55 0.10 0.11 -0.04 3.06 2.67 3hldA1 TYR 146 HB3 -1.26 -0.11 -0.00 -0.04 2.98 1.57 3hldA1 TYR 146 HD2 -0.33 0.05 -0.08 -0.04 7.15 6.75 3hldA1 TYR 146 HE2 -0.72 0.01 -0.09 -0.04 6.85 6.01 3hldA1 VAL 147 H 0.00 0.21 0.11 -0.55 8.24 8.01 3hldA1 VAL 147 HA 0.03 0.07 0.30 -0.75 4.13 3.79 3hldA1 VAL 147 HB 0.12 -0.05 0.11 -0.04 2.12 2.25 3hldA1 VAL 147 HG13 0.13 0.04 -0.22 -0.04 0.97 0.89 3hldA1 VAL 147 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 3hldA1 PHE 148 H -0.14 0.04 -0.10 -0.55 8.34 7.58 3hldA1 PHE 148 HA 0.07 0.15 0.39 -0.75 4.62 4.48 3hldA1 PHE 148 HB2 0.03 0.08 0.07 -0.04 3.15 3.30 3hldA1 PHE 148 HB3 0.03 -0.01 0.07 -0.04 3.06 3.10 3hldA1 PHE 148 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 3hldA1 PHE 148 HE2 -0.29 0.02 -0.03 -0.04 7.38 7.05 3hldA1 PHE 148 HZ -0.69 -0.00 -0.02 -0.04 7.32 6.57 3hldA1 LEU 149 H -0.25 0.06 -0.59 -0.55 8.37 7.05 3hldA1 LEU 149 HA 0.14 0.22 0.59 -0.75 4.35 4.55 3hldA1 LEU 149 HB2 -0.18 -0.13 0.08 -0.04 1.64 1.37 3hldA1 LEU 149 HB3 0.10 0.03 -0.06 -0.04 1.64 1.67 3hldA1 LEU 149 HG 0.15 -0.06 -0.10 -0.04 1.64 1.59 3hldA1 LEU 149 HD13 0.33 -0.00 -0.01 -0.04 0.93 1.20 3hldA1 LEU 149 HD23 0.17 0.04 0.01 -0.04 0.89 1.07 3hldA1 HIS 150 H 0.09 0.35 0.11 -0.55 8.41 8.42 3hldA1 HIS 150 HA 0.05 0.26 0.69 -0.75 4.63 4.87 3hldA1 HIS 150 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.25 3hldA1 HIS 150 HB3 -0.03 -0.09 0.10 -0.04 3.20 3.14 3hldA1 HIS 150 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.91 3hldA1 HIS 150 HE1 -0.01 0.04 0.05 -0.04 7.75 7.79 3hldA1 PRO 151 HA 0.06 0.12 0.29 -0.51 4.44 4.40 3hldA1 PRO 151 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 3hldA1 PRO 151 HB3 -0.01 0.10 0.11 -0.04 2.02 2.17 3hldA1 PRO 151 HG2 -0.32 -0.05 0.15 -0.04 2.03 1.77 3hldA1 PRO 151 HG3 -0.16 0.12 0.12 -0.04 2.03 2.06 3hldA1 PRO 151 HD2 -1.03 0.07 0.26 -0.04 3.68 2.94 3hldA1 PRO 151 HD3 -0.17 0.27 0.26 -0.04 3.65 3.97 3hldA1 LEU 152 H 0.26 0.17 -0.04 -0.55 8.37 8.22 3hldA1 LEU 152 HA 0.33 0.09 0.41 -0.75 4.35 4.43 3hldA1 LEU 152 HB2 0.22 -0.01 0.05 -0.04 1.64 1.86 3hldA1 LEU 152 HB3 0.06 0.06 -0.03 -0.04 1.64 1.69 3hldA1 LEU 152 HG 0.26 -0.02 0.08 -0.04 1.64 1.92 3hldA1 LEU 152 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 3hldA1 LEU 152 HD23 0.19 0.02 0.02 -0.04 0.89 1.08 3hldA1 LEU 153 H 0.25 0.14 -0.32 -0.55 8.37 7.89 3hldA1 LEU 153 HA 0.11 0.07 0.45 -0.75 4.35 4.22 3hldA1 LEU 153 HB2 0.07 0.14 0.05 -0.04 1.64 1.86 3hldA1 LEU 153 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 3hldA1 LEU 153 HG -0.16 -0.05 -0.09 -0.04 1.64 1.30 3hldA1 LEU 153 HD13 -0.14 0.00 -0.25 -0.04 0.93 0.49 3hldA1 LEU 153 HD23 -0.26 0.06 -0.10 -0.04 0.89 0.55 3hldA1 ARG 154 H 0.15 0.54 -0.04 -0.55 8.46 8.56 3hldA1 ARG 154 HA 0.13 0.03 0.56 -0.75 4.34 4.31 3hldA1 ARG 154 HB2 0.10 0.07 0.11 -0.04 1.90 2.14 3hldA1 ARG 154 HB3 0.09 -0.05 -0.02 -0.04 1.80 1.77 3hldA1 ARG 154 HG2 0.12 -0.03 0.01 -0.04 1.67 1.74 3hldA1 ARG 154 HG3 0.11 0.13 -0.19 -0.04 1.67 1.68 3hldA1 ARG 154 HD2 0.09 -0.07 -0.06 -0.04 3.22 3.15 3hldA1 ARG 154 HD3 0.12 0.19 -0.14 -0.04 3.22 3.35 3hldA1 GLU 155 H 0.17 0.51 -0.20 -0.55 8.60 8.54 3hldA1 GLU 155 HA 0.06 0.04 0.48 -0.75 4.29 4.11 3hldA1 GLU 155 HB2 0.04 0.04 0.09 -0.04 2.09 2.21 3hldA1 GLU 155 HB3 0.27 0.15 0.10 -0.04 1.99 2.47 3hldA1 GLU 155 HG2 -0.95 0.01 -0.05 -0.04 2.34 1.30 3hldA1 GLU 155 HG3 -0.29 -0.04 -0.09 -0.04 2.34 1.88 3hldA1 TYR 156 H 0.38 0.38 -0.16 -0.55 8.29 8.34 3hldA1 TYR 156 HA 0.27 0.03 0.43 -0.75 4.56 4.53 3hldA1 TYR 156 HB2 0.09 0.12 0.18 -0.04 3.06 3.41 3hldA1 TYR 156 HB3 0.09 0.11 0.13 -0.04 2.98 3.27 3hldA1 TYR 156 HD2 -0.10 0.00 -0.07 -0.04 7.15 6.94 3hldA1 TYR 156 HE2 -0.30 0.02 -0.09 -0.04 6.85 6.44 3hldA1 MET 157 H 0.23 0.57 -0.18 -0.55 8.47 8.55 3hldA1 MET 157 HA 0.11 -0.15 0.44 -0.75 4.52 4.17 3hldA1 MET 157 HB2 0.15 -0.00 0.08 -0.04 2.15 2.34 3hldA1 MET 157 HB3 0.12 0.17 0.09 -0.04 2.03 2.36 3hldA1 MET 157 HG2 0.07 0.04 -0.18 -0.04 2.63 2.52 3hldA1 MET 157 HG3 0.08 -0.10 -0.04 -0.04 2.56 2.46 3hldA1 MET 157 HE3 0.05 0.00 -0.07 -0.04 2.10 2.05 3hldA1 ALA 158 H 0.10 0.48 -0.16 -0.55 8.40 8.28 3hldA1 ALA 158 HA 0.03 0.01 0.44 -0.75 4.34 4.07 3hldA1 ALA 158 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3hldA1 GLN 159 H 0.10 0.56 -0.21 -0.55 8.47 8.37 3hldA1 GLN 159 HA -0.00 0.08 0.57 -0.75 4.36 4.26 3hldA1 GLN 159 HB2 0.34 0.02 0.10 -0.04 2.15 2.58 3hldA1 GLN 159 HB3 0.15 -0.07 0.08 -0.04 2.02 2.14 3hldA1 GLN 159 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 3hldA1 GLN 159 HG3 0.13 -0.05 -0.04 -0.04 2.39 2.39 3hldA1 GLN 159 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 3hldA1 GLN 159 HE22 -0.22 -0.03 -0.02 -0.04 7.69 7.39 3hldA1 GLY 160 H 0.01 0.24 -0.38 -0.55 8.43 7.76 3hldA1 GLY 160 HA2 -0.05 0.04 0.26 -0.51 4.01 3.76 3hldA1 GLY 160 HA3 -0.13 0.15 0.48 -0.51 4.01 4.00 3hldA1 TYR 161 H -0.03 0.47 0.08 -0.55 8.29 8.26 3hldA1 TYR 161 HA -0.17 0.13 0.48 -0.75 4.56 4.24 3hldA1 TYR 161 HB2 -1.39 0.03 0.01 -0.04 3.06 1.67 3hldA1 TYR 161 HB3 -0.66 -0.00 0.06 -0.04 2.98 2.34 3hldA1 TYR 161 HD2 -0.25 0.09 0.03 -0.04 7.15 6.99 3hldA1 TYR 161 HE2 0.03 0.02 -0.00 -0.04 6.85 6.85 3hldA1 LEU 162 H 0.01 0.12 -0.28 -0.55 8.37 7.67 3hldA1 LEU 162 HA 0.08 0.23 0.83 -0.75 4.35 4.73 3hldA1 LEU 162 HB2 0.12 0.01 -0.03 -0.04 1.64 1.70 3hldA1 LEU 162 HB3 0.10 -0.02 0.10 -0.04 1.64 1.78 3hldA1 LEU 162 HG 0.32 -0.01 -0.39 -0.04 1.64 1.52 3hldA1 LEU 162 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.06 3hldA1 LEU 162 HD23 0.18 0.03 -0.10 -0.04 0.89 0.96 3hldA1 GLN 163 H -0.01 0.33 -0.22 -0.55 8.47 8.02 3hldA1 GLN 163 HA 0.01 0.08 0.31 -0.75 4.36 4.01 3hldA1 GLN 163 HB2 -0.01 0.00 0.04 -0.04 2.15 2.15 3hldA1 GLN 163 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 3hldA1 GLN 163 HG2 -0.04 0.07 0.07 -0.04 2.40 2.46 3hldA1 GLN 163 HG3 -0.02 -0.02 -0.11 -0.04 2.39 2.20 3hldA1 GLN 163 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 3hldA1 GLN 163 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 3hldA1 SER 164 H 0.00 0.15 -0.24 -0.55 8.46 7.83 3hldA1 SER 164 HA -0.01 0.18 0.71 -0.75 4.49 4.61 3hldA1 SER 164 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 3hldA1 SER 164 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 3hldA1 ALA 165 H 0.03 0.36 -0.57 -0.55 8.40 7.67 3hldA1 ALA 165 HA 0.03 0.18 0.79 -0.75 4.34 4.58 3hldA1 ALA 165 HB3 0.06 0.01 0.15 -0.04 1.41 1.59 3hldA1 GLU 166 H 0.00 0.28 -0.44 -0.55 8.60 7.89 3hldA1 GLU 166 HA 0.04 0.15 0.82 -0.75 4.29 4.54 3hldA1 GLU 166 HB2 0.02 -0.12 -0.27 -0.04 2.09 1.68 3hldA1 GLU 166 HB3 0.03 0.05 -0.20 -0.04 1.99 1.83 3hldA1 GLU 166 HG2 0.00 0.30 -0.01 -0.04 2.34 2.58 3hldA1 GLU 166 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.11 3hldA1 LYS 167 H 0.03 0.58 0.10 -0.55 8.42 8.58 3hldA1 LYS 167 HA -0.27 0.12 0.71 -0.75 4.32 4.13 3hldA1 PHE 168 H -0.38 0.23 0.11 -0.55 8.34 7.74 3hldA1 PHE 168 HA 0.02 0.09 0.31 -0.75 4.62 4.28 3hldA1 PHE 168 HB2 0.04 0.11 0.12 -0.04 3.15 3.38 3hldA1 PHE 168 HB3 0.02 0.07 0.17 -0.04 3.06 3.29 3hldA1 PHE 168 HD2 0.03 0.04 -0.07 -0.04 7.28 7.23 3hldA1 PHE 168 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 3hldA1 PHE 168 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 3hldA1 GLY 169 H 0.03 0.04 -0.32 -0.55 8.43 7.62 3hldA1 GLY 169 HA2 0.02 0.03 0.21 -0.51 4.01 3.75 3hldA1 GLY 169 HA3 0.02 0.17 0.60 -0.51 4.01 4.29 3hldA1 ILE 170 H 0.10 0.38 -0.45 -0.55 8.25 7.73 3hldA1 ILE 170 HA 0.06 0.13 0.82 -0.75 4.18 4.44 3hldA1 ILE 170 HB 0.21 0.08 0.10 -0.04 1.89 2.24 3hldA1 ILE 170 HG12 0.06 -0.05 -0.19 -0.04 1.49 1.28 3hldA1 ILE 170 HG13 0.12 0.05 -0.30 -0.04 1.21 1.03 3hldA1 ILE 170 HG23 0.33 0.01 -0.18 -0.04 0.93 1.05 3hldA1 ILE 170 HD13 0.27 0.03 -0.25 -0.04 0.88 0.89 3hldA1 GLN 171 H 0.09 0.15 0.11 -0.55 8.47 8.27 3hldA1 GLN 171 HA 0.06 0.09 0.59 -0.75 4.36 4.35 3hldA1 GLN 171 HB2 0.07 -0.01 0.07 -0.04 2.15 2.25 3hldA1 GLN 171 HB3 0.08 -0.07 0.05 -0.04 2.02 2.04 3hldA1 GLN 171 HG2 0.05 0.17 0.01 -0.04 2.40 2.59 3hldA1 GLN 171 HG3 0.06 0.08 0.01 -0.04 2.39 2.50 3hldA1 GLN 171 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.94 3hldA1 GLN 171 HE22 0.07 0.07 -0.07 -0.04 7.69 7.72 3hldA1 SER 172 H 0.06 0.85 0.44 -0.55 8.46 9.26 3hldA1 SER 172 HA 0.06 -0.01 0.53 -0.75 4.49 4.33 3hldA1 SER 172 HB2 0.10 0.06 0.10 -0.04 3.95 4.17 3hldA1 SER 172 HB3 0.04 0.15 0.25 -0.04 3.93 4.32 3hldA1 ARG 173 H -1.01 0.12 0.19 -0.55 8.46 7.21 3hldA1 ARG 173 HA -0.21 0.21 0.79 -0.75 4.34 4.38 3hldA1 ARG 173 HB2 -0.99 -0.06 0.10 -0.04 1.90 0.92 3hldA1 ARG 173 HB3 -0.33 -0.04 0.20 -0.04 1.80 1.58 3hldA1 ARG 173 HG2 -0.73 0.10 0.02 -0.04 1.67 1.03 3hldA1 ARG 173 HG3 -0.27 -0.10 0.01 -0.04 1.67 1.27 3hldA1 ARG 173 HD2 0.03 -0.04 0.05 -0.04 3.22 3.21 3hldA1 ARG 173 HD3 -0.09 0.16 -0.25 -0.04 3.22 3.00 3hldA1 LEU 174 H -0.20 -0.02 -0.15 -0.55 8.37 7.45 3hldA1 LEU 174 HA -0.31 0.23 0.86 -0.75 4.35 4.37 3hldA1 LEU 174 HB2 -0.17 0.01 -0.03 -0.04 1.64 1.41 3hldA1 LEU 174 HB3 -0.57 0.08 0.01 -0.04 1.64 1.11 3hldA1 LEU 174 HG -0.16 -0.14 -0.08 -0.04 1.64 1.22 3hldA1 LEU 174 HD13 -0.49 0.02 -0.05 -0.04 0.93 0.37 3hldA1 LEU 174 HD23 -1.43 0.03 -0.32 -0.04 0.89 -0.88 3hldA1 ALA 175 H -0.01 -0.03 -0.16 -0.55 8.40 7.66 3hldA1 ALA 175 HA 0.10 0.09 0.31 -0.75 4.34 4.09 3hldA1 ALA 175 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 3hldA1 PRO 176 HA 0.01 0.10 0.30 -0.51 4.44 4.34 3hldA1 PRO 176 HB2 -0.06 0.02 -0.12 -0.04 2.28 2.08 3hldA1 PRO 176 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 3hldA1 PRO 176 HG2 0.01 -0.06 0.00 -0.04 2.03 1.94 3hldA1 PRO 176 HG3 0.08 0.02 0.01 -0.04 2.03 2.10 3hldA1 PRO 176 HD2 0.01 0.09 -0.32 -0.04 3.68 3.42 3hldA1 PRO 176 HD3 0.03 0.01 0.04 -0.04 3.65 3.69 3hldA1 PRO 177 HA -0.13 0.14 0.51 -0.51 4.44 4.45 3hldA1 PRO 177 HB2 -0.25 0.11 -0.01 -0.04 2.28 2.09 3hldA1 PRO 177 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 3hldA1 PRO 177 HG2 -0.56 -0.01 -0.04 -0.04 2.03 1.37 3hldA1 PRO 177 HG3 -0.69 0.01 -0.00 -0.04 2.03 1.31 3hldA1 PRO 177 HD2 -0.59 -0.02 0.13 -0.04 3.68 3.16 3hldA1 PRO 177 HD3 -0.35 0.16 0.15 -0.04 3.65 3.58 3hldA1 ALA 178 H -0.19 0.39 0.20 -0.55 8.40 8.26 3hldA1 ALA 178 HA -0.22 -0.06 0.43 -0.75 4.34 3.73 3hldA1 ALA 178 HB3 -0.20 0.02 0.00 -0.04 1.41 1.19 3hldA1 VAL 179 H -0.26 0.65 0.32 -0.55 8.24 8.40 3hldA1 VAL 179 HA -0.24 0.30 1.01 -0.75 4.13 4.44 3hldA1 VAL 179 HB -0.45 -0.03 0.17 -0.04 2.12 1.76 3hldA1 VAL 179 HG13 -0.54 -0.02 -0.12 -0.04 0.97 0.25 3hldA1 VAL 179 HG23 -0.49 0.00 -0.10 -0.04 0.95 0.32 3hldA1 ASN 180 H -0.19 0.26 0.19 -0.55 8.53 8.24 3hldA1 ASN 180 HA -0.11 0.12 0.32 -0.75 4.76 4.34 3hldA1 ASN 180 HB2 -0.11 0.03 -0.28 -0.04 2.88 2.48 3hldA1 ASN 180 HB3 -0.12 -0.00 -0.05 -0.04 2.79 2.57 3hldA1 ASN 180 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 3hldA1 ASN 180 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.58 3hldA1 ASP 181 H -0.10 0.10 0.11 -0.55 8.40 7.96 3hldA1 ASP 181 HA -0.15 0.17 0.70 -0.75 4.63 4.60 3hldA1 ASP 181 HB2 -0.09 -0.09 0.07 -0.04 2.71 2.56 3hldA1 ASP 181 HB3 -0.11 0.38 0.16 -0.04 2.70 3.08 3hldA1 PRO 182 HA -0.35 0.06 0.46 -0.51 4.44 4.11 3hldA1 PRO 182 HB2 -0.84 0.02 -0.06 -0.04 2.28 1.36 3hldA1 PRO 182 HB3 -0.49 -0.10 0.12 -0.04 2.02 1.52 3hldA1 PRO 182 HG2 -0.21 0.01 -0.26 -0.04 2.03 1.54 3hldA1 PRO 182 HG3 -0.21 -0.09 -0.46 -0.04 2.03 1.22 3hldA1 PRO 182 HD2 -0.16 0.22 0.12 -0.04 3.68 3.82 3hldA1 PRO 182 HD3 -0.20 0.18 0.13 -0.04 3.65 3.72 3hldA1 GLY 183 H -0.26 0.71 0.29 -0.55 8.43 8.63 3hldA1 GLY 183 HA2 0.04 -0.05 0.35 -0.51 4.01 3.83 3hldA1 GLY 183 HA3 -0.03 0.12 0.60 -0.51 4.01 4.19 3hldA1 ALA 184 H -0.10 0.41 -0.39 -0.55 8.40 7.78 3hldA1 ALA 184 HA -0.02 0.06 0.32 -0.75 4.34 3.94 3hldA1 ALA 184 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 3hldA1 GLU 185 H -0.05 0.19 -0.04 -0.55 8.60 8.16 3hldA1 GLU 185 HA 0.05 0.08 0.41 -0.75 4.29 4.07 3hldA1 GLU 185 HB2 0.04 0.10 -0.00 -0.04 2.09 2.18 3hldA1 GLU 185 HB3 0.02 0.13 -0.02 -0.04 1.99 2.08 3hldA1 GLU 185 HG2 -0.04 -0.10 -0.27 -0.04 2.34 1.90 3hldA1 GLU 185 HG3 -0.06 -0.04 -0.28 -0.04 2.34 1.93 3hldA1 TRP 186 H 0.22 0.13 0.09 -0.55 7.97 7.86 3hldA1 TRP 186 HA -0.08 0.25 0.78 -0.75 4.62 4.81 3hldA1 TRP 186 HB2 -0.05 -0.04 0.11 -0.04 3.23 3.21 3hldA1 TRP 186 HB3 -0.08 -0.03 0.15 -0.04 3.23 3.23 3hldA1 TRP 186 HD1 -0.14 -0.02 -0.00 -0.04 7.22 7.02 3hldA1 TRP 186 HE1 -1.25 0.02 -0.06 -0.04 10.20 8.87 3hldA1 TRP 186 HE3 -0.19 0.00 -0.24 -0.04 7.59 7.12 3hldA1 TRP 186 HZ2 -0.42 -0.00 -0.08 -0.04 7.44 6.90 3hldA1 TRP 186 HZ3 -0.56 -0.02 -0.04 -0.04 7.13 6.47 3hldA1 TRP 186 HH2 -0.72 -0.02 -0.03 -0.04 7.19 6.37 3hldA1 ILE 187 H -0.71 0.78 0.30 -0.55 8.25 8.07 3hldA1 ILE 187 HA -0.32 0.10 0.70 -0.75 4.18 3.90 3hldA1 ILE 187 HB -0.29 -0.03 -0.11 -0.04 1.89 1.42 3hldA1 ILE 187 HG12 -0.09 0.10 -0.23 -0.04 1.49 1.22 3hldA1 ILE 187 HG13 -0.14 -0.04 -0.85 -0.04 1.21 0.15 3hldA1 ILE 187 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.57 3hldA1 ILE 187 HD13 -0.12 -0.04 -0.24 -0.04 0.88 0.44 3hldA1 TYR 188 H -0.33 0.14 0.09 -0.55 8.29 7.64 3hldA1 TYR 188 HA -0.91 0.04 0.51 -0.75 4.56 3.45 3hldA1 TYR 188 HB2 -0.07 0.04 0.11 -0.04 3.06 3.10 3hldA1 TYR 188 HB3 0.15 -0.03 0.14 -0.04 2.98 3.21 3hldA1 TYR 188 HD2 -0.27 -0.00 0.01 -0.04 7.15 6.86 3hldA1 TYR 188 HE2 0.21 -0.00 0.02 -0.04 6.85 7.04 3hldA1 GLY 189 H -0.29 0.16 0.26 -0.55 8.43 8.01 3hldA1 GLY 189 HA2 -1.28 0.09 0.26 -0.51 4.01 2.57 3hldA1 GLY 189 HA3 -0.54 0.17 -0.05 -0.51 4.01 3.08 3hldA1 THR 190 H -0.55 0.44 0.04 -0.55 8.28 7.65 3hldA1 THR 190 HA -0.34 0.03 0.37 -0.75 4.39 3.69 3hldA1 THR 190 HB -0.17 -0.02 0.29 -0.04 4.32 4.39 3hldA1 THR 190 HG23 -0.24 0.04 0.16 -0.04 1.22 1.14 3hldA1 ASN 191 H -0.23 0.28 -0.79 -0.55 8.53 7.24 3hldA1 ASN 191 HA -0.00 0.05 0.36 -0.75 4.76 4.42 3hldA1 ASN 191 HB2 -0.48 0.06 0.15 -0.04 2.88 2.56 3hldA1 ASN 191 HB3 -0.28 0.23 0.16 -0.04 2.79 2.86 3hldA1 ASN 191 HD21 -0.25 0.15 0.05 -0.04 7.03 6.95 3hldA1 ASN 191 HD22 -0.05 0.01 0.09 -0.04 7.74 7.75 3hldA1 LEU 192 H -0.06 0.22 -0.10 -0.55 8.37 7.88 3hldA1 LEU 192 HA 0.01 0.14 0.51 -0.75 4.35 4.26 3hldA1 LEU 192 HB2 0.08 -0.00 0.02 -0.04 1.64 1.70 3hldA1 LEU 192 HB3 0.09 0.09 -0.24 -0.04 1.64 1.53 3hldA1 LEU 192 HG 0.11 0.08 0.06 -0.04 1.64 1.85 3hldA1 LEU 192 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 3hldA1 LEU 192 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 3hldA1 ASP 193 H -0.02 0.25 -0.30 -0.55 8.40 7.78 3hldA1 ASP 193 HA 0.05 -0.20 0.64 -0.75 4.63 4.36 3hldA1 ASP 193 HB2 -0.24 0.33 0.14 -0.04 2.71 2.90 3hldA1 ASP 193 HB3 -0.17 -0.01 0.04 -0.04 2.70 2.52 3hldA1 TRP 194 H 0.08 0.47 -0.07 -0.55 7.97 7.91 3hldA1 TRP 194 HA -0.01 0.06 0.49 -0.75 4.62 4.40 3hldA1 TRP 194 HB2 -0.09 0.08 0.13 -0.04 3.23 3.31 3hldA1 TRP 194 HB3 -0.06 -0.02 -0.02 -0.04 3.23 3.09 3hldA1 TRP 194 HD1 -0.13 -0.01 -0.07 -0.04 7.22 6.96 3hldA1 TRP 194 HE1 -0.10 0.17 0.02 -0.04 10.20 10.25 3hldA1 TRP 194 HE3 -0.03 -0.05 0.05 -0.04 7.59 7.52 3hldA1 TRP 194 HZ2 -0.04 0.36 0.02 -0.04 7.44 7.74 3hldA1 TRP 194 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.02 3hldA1 TRP 194 HH2 -0.01 0.03 -0.17 -0.04 7.19 6.99 3hldA1 ALA 195 H 0.11 0.49 -0.14 -0.55 8.40 8.32 3hldA1 ALA 195 HA 0.07 0.04 0.42 -0.75 4.34 4.11 3hldA1 ALA 195 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3hldA1 GLY 196 H 0.04 0.52 -0.27 -0.55 8.43 8.17 3hldA1 GLY 196 HA2 -0.01 0.04 0.50 -0.51 4.01 4.03 3hldA1 GLY 196 HA3 0.00 -0.03 0.35 -0.51 4.01 3.82 3hldA1 LYS 197 H -0.00 0.43 -0.15 -0.55 8.42 8.15 3hldA1 LYS 197 HA -0.04 -0.01 0.52 -0.75 4.32 4.04 3hldA1 LYS 197 HB2 0.09 0.14 0.17 -0.04 1.87 2.23 3hldA1 LYS 197 HB3 0.05 0.02 0.01 -0.04 1.79 1.83 3hldA1 LYS 197 HG2 -0.15 0.04 0.08 -0.04 1.46 1.38 3hldA1 LYS 197 HG3 -0.33 -0.02 0.02 -0.04 1.46 1.09 3hldA1 LYS 197 HD2 -0.07 0.05 0.03 -0.04 1.69 1.66 3hldA1 LYS 197 HD3 -0.09 -0.03 0.06 -0.04 1.68 1.57 3hldA1 LYS 197 HE2 -0.14 -0.04 -0.02 -0.04 2.99 2.75 3hldA1 LYS 197 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.80 3hldA1 LEU 198 H 0.07 0.44 -0.23 -0.55 8.37 8.10 3hldA1 LEU 198 HA 0.04 0.06 0.43 -0.75 4.35 4.12 3hldA1 LEU 198 HB2 0.07 -0.00 0.07 -0.04 1.64 1.74 3hldA1 LEU 198 HB3 0.02 0.18 0.16 -0.04 1.64 1.96 3hldA1 LEU 198 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 3hldA1 LEU 198 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3hldA1 LEU 198 HD23 -0.02 0.01 -0.26 -0.04 0.89 0.57 3hldA1 VAL 199 H -0.04 0.45 -0.14 -0.55 8.24 7.96 3hldA1 VAL 199 HA -0.12 0.04 0.37 -0.75 4.13 3.66 3hldA1 VAL 199 HB -0.13 0.08 0.13 -0.04 2.12 2.16 3hldA1 VAL 199 HG13 -0.53 -0.00 -0.19 -0.04 0.97 0.21 3hldA1 VAL 199 HG23 -0.13 0.05 -0.08 -0.04 0.95 0.76 3hldA1 GLU 200 H -0.06 0.43 -0.17 -0.55 8.60 8.26 3hldA1 GLU 200 HA -0.04 0.22 0.44 -0.75 4.29 4.15 3hldA1 GLU 200 HB2 -0.04 0.12 0.20 -0.04 2.09 2.32 3hldA1 GLU 200 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.91 3hldA1 GLU 200 HG2 -0.06 -0.06 0.10 -0.04 2.34 2.27 3hldA1 GLU 200 HG3 -0.08 0.28 0.15 -0.04 2.34 2.64 3hldA1 ARG 201 H -0.02 0.43 -0.24 -0.55 8.46 8.08 3hldA1 ARG 201 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3hldA1 ARG 201 HB2 0.01 0.04 0.20 -0.04 1.90 2.11 3hldA1 ARG 201 HB3 0.01 -0.00 0.08 -0.04 1.80 1.85 3hldA1 ARG 201 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 3hldA1 ARG 201 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 3hldA1 ARG 201 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 3hldA1 ARG 201 HD3 0.04 0.08 0.12 -0.04 3.22 3.42 3hldA1 ALA 202 H -0.02 0.65 0.03 -0.55 8.40 8.51 3hldA1 ALA 202 HA -0.00 0.05 0.45 -0.75 4.34 4.08 3hldA1 ALA 202 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.37 3hldA1 THR 203 H -0.02 0.38 -0.30 -0.55 8.28 7.79 3hldA1 THR 203 HA 0.04 0.19 0.70 -0.75 4.39 4.56 3hldA1 THR 203 HB 0.14 -0.05 0.03 -0.04 4.32 4.39 3hldA1 THR 203 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 3hldA1 GLY 204 H 0.01 0.35 -0.12 -0.55 8.43 8.12 3hldA1 GLY 204 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 3hldA1 GLY 204 HA3 0.02 0.04 0.56 -0.51 4.01 4.12 3hldA1 LEU 205 H 0.04 0.16 -0.17 -0.55 8.37 7.85 3hldA1 LEU 205 HA 0.03 0.15 0.88 -0.75 4.35 4.66 3hldA1 LEU 205 HB2 0.15 -0.03 -0.08 -0.04 1.64 1.64 3hldA1 LEU 205 HB3 0.09 -0.10 -0.00 -0.04 1.64 1.58 3hldA1 LEU 205 HG 0.09 0.18 -0.27 -0.04 1.64 1.60 3hldA1 LEU 205 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.86 3hldA1 LEU 205 HD23 0.04 0.03 -0.08 -0.04 0.89 0.83 3hldA1 ASP 206 H 0.01 0.12 0.14 -0.55 8.40 8.12 3hldA1 ASP 206 HA -0.04 0.19 0.72 -0.75 4.63 4.75 3hldA1 ASP 206 HB2 -0.07 -0.01 0.18 -0.04 2.71 2.77 3hldA1 ASP 206 HB3 -0.03 0.14 0.14 -0.04 2.70 2.90 3hldA1 LEU 207 H -0.14 0.17 0.17 -0.55 8.37 8.03 3hldA1 LEU 207 HA 0.03 0.17 0.18 -0.75 4.35 3.98 3hldA1 LEU 207 HB2 -0.35 0.00 0.15 -0.04 1.64 1.40 3hldA1 LEU 207 HB3 -0.51 -0.02 -0.12 -0.04 1.64 0.95 3hldA1 LEU 207 HG -0.11 0.15 0.05 -0.04 1.64 1.69 3hldA1 LEU 207 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 3hldA1 LEU 207 HD23 0.03 0.01 -0.01 -0.04 0.89 0.89 3hldA1 GLU 208 H -0.08 0.07 -0.20 -0.55 8.60 7.84 3hldA1 GLU 208 HA 0.35 0.04 0.46 -0.75 4.29 4.38 3hldA1 GLU 208 HB2 0.11 -0.01 0.06 -0.04 2.09 2.21 3hldA1 GLU 208 HB3 0.04 -0.00 0.06 -0.04 1.99 2.04 3hldA1 GLU 208 HG2 0.09 0.07 -0.03 -0.04 2.34 2.42 3hldA1 GLU 208 HG3 0.09 0.09 -0.26 -0.04 2.34 2.22 3hldA1 GLN 209 H 0.05 0.08 -0.17 -0.55 8.47 7.89 3hldA1 GLN 209 HA 0.05 0.08 0.44 -0.75 4.36 4.17 3hldA1 GLN 209 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 3hldA1 GLN 209 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 3hldA1 GLN 209 HG2 0.02 0.05 -0.15 -0.04 2.40 2.28 3hldA1 GLN 209 HG3 0.02 -0.00 0.05 -0.04 2.39 2.41 3hldA1 GLN 209 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 3hldA1 GLN 209 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3hldA1 TYR 210 H 0.17 0.48 -0.24 -0.55 8.29 8.15 3hldA1 TYR 210 HA 0.03 0.09 0.27 -0.75 4.56 4.19 3hldA1 TYR 210 HB2 0.02 0.05 -0.09 -0.04 3.06 2.99 3hldA1 TYR 210 HB3 0.04 -0.02 -0.01 -0.04 2.98 2.95 3hldA1 TYR 210 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.91 3hldA1 TYR 210 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 3hldA1 LEU 211 H 0.24 0.60 -0.18 -0.55 8.37 8.49 3hldA1 LEU 211 HA 0.16 0.01 0.35 -0.75 4.35 4.12 3hldA1 LEU 211 HB2 0.34 -0.00 0.06 -0.04 1.64 2.00 3hldA1 LEU 211 HB3 0.24 0.13 0.18 -0.04 1.64 2.15 3hldA1 LEU 211 HG 0.07 0.02 -0.29 -0.04 1.64 1.40 3hldA1 LEU 211 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3hldA1 LEU 211 HD23 -0.03 -0.03 -0.20 -0.04 0.89 0.60 3hldA1 GLN 212 H 0.06 0.51 -0.15 -0.55 8.47 8.35 3hldA1 GLN 212 HA 0.02 -0.02 0.40 -0.75 4.36 4.01 3hldA1 GLN 212 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 3hldA1 GLN 212 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 3hldA1 GLN 212 HG2 0.07 0.19 0.08 -0.04 2.40 2.70 3hldA1 GLN 212 HG3 0.04 -0.04 0.01 -0.04 2.39 2.36 3hldA1 GLN 212 HE21 0.05 0.57 0.21 -0.04 6.97 7.77 3hldA1 GLN 212 HE22 0.09 -0.19 0.08 -0.04 7.69 7.63 3hldA1 GLU 213 H -0.06 0.55 -0.10 -0.55 8.60 8.45 3hldA1 GLU 213 HA -0.06 0.05 0.47 -0.75 4.29 3.99 3hldA1 GLU 213 HB2 -0.18 0.07 0.08 -0.04 2.09 2.02 3hldA1 GLU 213 HB3 -0.11 -0.00 0.03 -0.04 1.99 1.87 3hldA1 GLU 213 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 3hldA1 GLU 213 HG3 -0.04 0.06 0.07 -0.04 2.34 2.40 3hldA1 ASN 214 H -0.17 0.23 -0.26 -0.55 8.53 7.79 3hldA1 ASN 214 HA -0.14 0.25 0.77 -0.75 4.76 4.88 3hldA1 ASN 214 HB2 -0.58 0.06 -0.00 -0.04 2.88 2.32 3hldA1 ASN 214 HB3 -0.21 -0.01 0.01 -0.04 2.79 2.54 3hldA1 ASN 214 HD21 -0.67 -0.04 -0.06 -0.04 7.03 6.21 3hldA1 ASN 214 HD22 -1.36 0.26 0.11 -0.04 7.74 6.71 3hldA1 ILE 215 H -0.04 0.33 0.07 -0.55 8.25 8.05 3hldA1 ILE 215 HA -0.02 0.20 0.81 -0.75 4.18 4.42 3hldA1 ILE 215 HB 0.03 0.02 0.16 -0.04 1.89 2.06 3hldA1 ILE 215 HG12 0.02 0.14 -0.07 -0.04 1.49 1.53 3hldA1 ILE 215 HG13 0.08 -0.04 -0.23 -0.04 1.21 0.98 3hldA1 ILE 215 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 3hldA1 ILE 215 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 3hldA1 CYS 216 H -0.01 0.45 0.21 -0.55 8.50 8.60 3hldA1 CYS 216 HA -0.01 -0.02 0.21 -0.75 4.58 4.01 3hldA1 CYS 216 HB2 0.00 0.09 0.25 -0.04 2.97 3.27 3hldA1 CYS 216 HB3 0.00 0.25 0.06 -0.04 2.97 3.24 3hldA1 ALA 217 H -0.02 0.59 0.07 -0.55 8.40 8.48 3hldA1 ALA 217 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 3hldA1 ALA 217 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 3hldA1 PRO 218 HA -0.02 0.04 0.35 -0.51 4.44 4.30 3hldA1 PRO 218 HB2 -0.02 0.02 -0.19 -0.04 2.28 2.04 3hldA1 PRO 218 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3hldA1 PRO 218 HG2 -0.04 0.23 -0.21 -0.04 2.03 1.97 3hldA1 PRO 218 HG3 -0.04 0.04 0.00 -0.04 2.03 2.00 3hldA1 PRO 218 HD2 -0.03 0.04 -0.94 -0.04 3.68 2.71 3hldA1 PRO 218 HD3 -0.04 0.20 -0.23 -0.04 3.65 3.54 3hldA1 LEU 219 H -0.02 0.34 -0.48 -0.55 8.37 7.66 3hldA1 LEU 219 HA -0.01 0.14 0.73 -0.75 4.35 4.46 3hldA1 LEU 219 HB2 -0.01 0.04 0.00 -0.04 1.64 1.63 3hldA1 LEU 219 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 3hldA1 LEU 219 HG -0.02 0.12 -0.16 -0.04 1.64 1.54 3hldA1 LEU 219 HD13 -0.04 -0.04 -0.21 -0.04 0.93 0.60 3hldA1 LEU 219 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 3hldA1 GLY 220 H -0.01 0.45 -0.20 -0.55 8.43 8.13 3hldA1 GLY 220 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 3hldA1 GLY 220 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 3hldA1 ILE 221 H -0.00 0.57 -0.12 -0.55 8.25 8.15 3hldA1 ILE 221 HA 0.00 0.06 0.63 -0.75 4.18 4.12 3hldA1 ILE 221 HB 0.00 -0.02 0.07 -0.04 1.89 1.91 3hldA1 ILE 221 HG12 0.00 -0.07 -0.07 -0.04 1.49 1.31 3hldA1 ILE 221 HG13 -0.00 0.15 -0.28 -0.04 1.21 1.04 3hldA1 ILE 221 HG23 0.01 -0.05 -0.20 -0.04 0.93 0.65 3hldA1 ILE 221 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.70 3hldA1 THR 222 H 0.01 0.13 0.12 -0.55 8.28 7.98 3hldA1 THR 222 HA 0.01 0.26 0.89 -0.75 4.39 4.79 3hldA1 THR 222 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 3hldA1 THR 222 HG23 0.00 0.05 -0.21 -0.04 1.22 1.02 3hldA1 ASP 223 H 0.02 0.03 -0.07 -0.55 8.40 7.83 3hldA1 ASP 223 HA 0.03 0.23 0.75 -0.75 4.63 4.88 3hldA1 ASP 223 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 3hldA1 ASP 223 HB3 0.01 0.06 -0.10 -0.04 2.70 2.63 3hldA1 MET 224 H 0.03 0.28 -0.18 -0.55 8.47 8.06 3hldA1 MET 224 HA 0.05 0.42 1.01 -0.75 4.52 5.25 3hldA1 MET 224 HB2 0.04 -0.03 -0.13 -0.04 2.15 1.98 3hldA1 MET 224 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.97 3hldA1 MET 224 HG2 -0.02 -0.05 -0.32 -0.04 2.63 2.20 3hldA1 MET 224 HG3 0.02 0.02 -0.17 -0.04 2.56 2.39 3hldA1 MET 224 HE3 0.07 -0.00 -0.25 -0.04 2.10 1.88 3hldA1 THR 225 H 0.04 0.67 0.24 -0.55 8.28 8.67 3hldA1 THR 225 HA 0.05 0.08 0.69 -0.75 4.39 4.46 3hldA1 THR 225 HB 0.06 0.18 -0.48 -0.04 4.32 4.03 3hldA1 THR 225 HG23 0.08 0.04 -0.32 -0.04 1.22 0.98 3hldA1 PHE 226 H 0.25 0.15 0.11 -0.55 8.34 8.30 3hldA1 PHE 226 HA 0.14 0.34 0.76 -0.75 4.62 5.10 3hldA1 PHE 226 HB2 0.05 -0.06 0.03 -0.04 3.15 3.13 3hldA1 PHE 226 HB3 0.05 0.09 0.02 -0.04 3.06 3.18 3hldA1 PHE 226 HD2 0.06 0.05 -0.08 -0.04 7.28 7.26 3hldA1 PHE 226 HE2 0.07 0.09 -0.27 -0.04 7.38 7.24 3hldA1 PHE 226 HZ 0.06 0.05 -0.20 -0.04 7.32 7.19 3hldA1 LYS 227 H 0.16 0.06 -0.20 -0.55 8.42 7.88 3hldA1 LYS 227 HA 0.09 0.25 0.65 -0.75 4.32 4.55 3hldA1 LYS 227 HB2 0.07 0.04 0.10 -0.04 1.87 2.04 3hldA1 LYS 227 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 3hldA1 LYS 227 HG2 0.14 -0.17 -0.10 -0.04 1.46 1.29 3hldA1 LYS 227 HG3 0.06 0.05 -0.04 -0.04 1.46 1.48 3hldA1 LYS 227 HD2 0.04 0.04 -0.10 -0.04 1.69 1.62 3hldA1 LYS 227 HD3 0.10 0.10 -0.38 -0.04 1.68 1.46 3hldA1 LYS 227 HE2 0.00 -0.18 -0.07 -0.04 2.99 2.69 3hldA1 LYS 227 HE3 0.00 0.02 -0.04 -0.04 2.99 2.92 3hldA1 LEU 228 H 0.03 0.37 -0.20 -0.55 8.37 8.03 3hldA1 LEU 228 HA -0.06 0.05 0.19 -0.75 4.35 3.78 3hldA1 LEU 228 HB2 -0.55 0.03 -0.02 -0.04 1.64 1.05 3hldA1 LEU 228 HB3 -0.37 0.05 -0.01 -0.04 1.64 1.27 3hldA1 LEU 228 HG -0.19 0.01 -0.30 -0.04 1.64 1.12 3hldA1 LEU 228 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.62 3hldA1 LEU 228 HD23 -0.85 0.04 -0.10 -0.04 0.89 -0.06 3hldA1 GLN 229 H -0.04 0.08 -0.26 -0.55 8.47 7.70 3hldA1 GLN 229 HA -0.04 0.15 0.24 -0.75 4.36 3.95 3hldA1 GLN 229 HB2 -0.04 -0.06 -0.07 -0.04 2.15 1.94 3hldA1 GLN 229 HB3 -0.04 0.06 0.05 -0.04 2.02 2.04 3hldA1 GLN 229 HG2 -0.04 -0.08 -0.16 -0.04 2.40 2.08 3hldA1 GLN 229 HG3 -0.05 -0.01 -0.11 -0.04 2.39 2.18 3hldA1 GLN 229 HE21 0.01 0.43 -0.13 -0.04 6.97 7.24 3hldA1 GLN 229 HE22 -0.04 -0.09 -0.47 -0.04 7.69 7.05 3hldA1 GLN 230 H -0.01 0.32 -0.59 -0.55 8.47 7.64 3hldA1 GLN 230 HA -0.01 0.18 0.82 -0.75 4.36 4.60 3hldA1 GLN 230 HB2 0.01 0.08 0.04 -0.04 2.15 2.24 3hldA1 GLN 230 HB3 0.00 -0.01 0.16 -0.04 2.02 2.12 3hldA1 GLN 230 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.35 3hldA1 GLN 230 HG3 -0.01 -0.11 -0.22 -0.04 2.39 2.00 3hldA1 GLN 230 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 3hldA1 GLN 230 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 3hldA1 ARG 231 H -0.02 0.54 -0.28 -0.55 8.46 8.15 3hldA1 ARG 231 HA -0.00 0.20 0.89 -0.75 4.34 4.68 3hldA1 ARG 231 HB2 -0.01 0.11 0.19 -0.04 1.90 2.15 3hldA1 ARG 231 HB3 0.00 -0.17 0.13 -0.04 1.80 1.72 3hldA1 ARG 231 HG2 0.01 0.03 -0.35 -0.04 1.67 1.32 3hldA1 ARG 231 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.48 3hldA1 ARG 231 HD2 0.01 0.13 0.07 -0.04 3.22 3.38 3hldA1 ARG 231 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3hldA1 PRO 232 HA -0.01 0.10 0.32 -0.51 4.44 4.34 3hldA1 PRO 232 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.21 3hldA1 PRO 232 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 3hldA1 PRO 232 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 3hldA1 PRO 232 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 3hldA1 PRO 232 HD2 -0.00 0.19 0.10 -0.04 3.68 3.93 3hldA1 PRO 232 HD3 -0.01 0.18 -0.25 -0.04 3.65 3.53 3hldA1 ASP 233 H -0.00 0.11 -0.28 -0.55 8.40 7.68 3hldA1 ASP 233 HA -0.00 0.11 0.48 -0.75 4.63 4.46 3hldA1 ASP 233 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.71 3hldA1 ASP 233 HB3 -0.00 0.02 0.06 -0.04 2.70 2.73 3hldA1 MET 234 H -0.00 0.16 -0.15 -0.55 8.47 7.93 3hldA1 MET 234 HA 0.01 0.10 0.49 -0.75 4.52 4.37 3hldA1 MET 234 HB2 -0.00 0.12 0.14 -0.04 2.15 2.36 3hldA1 MET 234 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.97 3hldA1 MET 234 HG2 0.02 0.04 -0.01 -0.04 2.63 2.64 3hldA1 MET 234 HG3 0.01 -0.07 -0.01 -0.04 2.56 2.46 3hldA1 MET 234 HE3 0.08 0.02 -0.17 -0.04 2.10 1.99 3hldA1 LEU 235 H -0.01 0.51 -0.04 -0.55 8.37 8.28 3hldA1 LEU 235 HA -0.01 0.04 0.36 -0.75 4.35 3.99 3hldA1 LEU 235 HB2 -0.01 0.01 0.08 -0.04 1.64 1.67 3hldA1 LEU 235 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 3hldA1 LEU 235 HG -0.04 0.14 -0.09 -0.04 1.64 1.61 3hldA1 LEU 235 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 3hldA1 LEU 235 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3hldA1 ALA 236 H -0.01 0.33 -0.40 -0.55 8.40 7.78 3hldA1 ALA 236 HA -0.01 0.03 0.43 -0.75 4.34 4.03 3hldA1 ALA 236 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3hldA1 ARG 237 H -0.00 0.27 -0.39 -0.55 8.46 7.78 3hldA1 ARG 237 HA -0.01 0.12 0.71 -0.75 4.34 4.42 3hldA1 ARG 237 HB2 0.01 0.04 0.10 -0.04 1.90 2.00 3hldA1 ARG 237 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.80 3hldA1 ARG 237 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3hldA1 ARG 237 HG3 -0.00 0.05 -0.06 -0.04 1.67 1.62 3hldA1 ARG 237 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3hldA1 ARG 237 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3hldA1 ARG 238 H 0.00 0.19 -0.20 -0.55 8.46 7.90 3hldA1 ARG 238 HA 0.07 0.01 0.30 -0.75 4.34 3.97 3hldA1 ARG 238 HB2 0.18 0.00 0.05 -0.04 1.90 2.10 3hldA1 ARG 238 HB3 0.06 -0.04 0.03 -0.04 1.80 1.81 3hldA1 ARG 238 HG2 -0.02 0.22 0.07 -0.04 1.67 1.90 3hldA1 ARG 238 HG3 -0.10 0.02 -0.30 -0.04 1.67 1.26 3hldA1 ARG 238 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.29 3hldA1 ARG 238 HD3 0.07 -0.11 -0.02 -0.04 3.22 3.12 3hldA1 ALA 239 H 0.13 0.50 0.27 -0.55 8.40 8.75 3hldA1 ALA 239 HA 0.01 0.09 0.72 -0.75 4.34 4.41 3hldA1 ALA 239 HB3 0.17 -0.02 0.14 -0.04 1.41 1.66 3hldA1 ASP 240 H -0.04 0.39 0.32 -0.55 8.40 8.52 3hldA1 ASP 240 HA -0.48 0.09 0.88 -0.75 4.63 4.37 3hldA1 ASP 240 HB2 0.07 -0.10 0.21 -0.04 2.71 2.84 3hldA1 ASP 240 HB3 0.24 0.02 0.12 -0.04 2.70 3.04 3hldA1 GLN 241 H -0.06 0.08 0.21 -0.55 8.47 8.16 3hldA1 GLN 241 HA 0.21 0.23 0.80 -0.75 4.36 4.85 3hldA1 GLN 241 HB2 0.53 -0.06 0.14 -0.04 2.15 2.72 3hldA1 GLN 241 HB3 0.17 0.05 0.16 -0.04 2.02 2.36 3hldA1 GLN 241 HG2 0.15 0.01 -0.17 -0.04 2.40 2.35 3hldA1 GLN 241 HG3 0.20 0.08 0.01 -0.04 2.39 2.63 3hldA1 GLN 241 HE21 0.17 -0.06 -0.04 -0.04 6.97 6.99 3hldA1 GLN 241 HE22 0.14 0.01 -0.09 -0.04 7.69 7.71 3hldA1 THR 242 H 0.14 0.50 0.37 -0.55 8.28 8.74 3hldA1 THR 242 HA 0.11 0.17 0.97 -0.75 4.39 4.89 3hldA1 THR 242 HB 0.10 0.07 0.20 -0.04 4.32 4.66 3hldA1 THR 242 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 3hldA1 HIS 243 H 0.13 0.69 0.31 -0.55 8.41 8.99 3hldA1 HIS 243 HA 0.02 0.29 1.00 -0.75 4.63 5.19 3hldA1 HIS 243 HB2 0.00 -0.10 -0.13 -0.04 3.26 2.99 3hldA1 HIS 243 HB3 -0.00 -0.01 -0.04 -0.04 3.20 3.10 3hldA1 HIS 243 HD2 0.00 -0.12 -0.51 -0.04 6.97 6.30 3hldA1 HIS 243 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.60 3hldA1 ARG 244 H -0.45 0.67 0.34 -0.55 8.46 8.46 3hldA1 ARG 244 HA -0.05 0.22 0.88 -0.75 4.34 4.63 3hldA1 ARG 244 HB2 -0.13 -0.01 0.03 -0.04 1.90 1.75 3hldA1 ARG 244 HB3 -0.20 -0.03 0.13 -0.04 1.80 1.65 3hldA1 ARG 244 HG2 -0.07 0.03 -0.29 -0.04 1.67 1.30 3hldA1 ARG 244 HG3 -0.06 0.17 -0.25 -0.04 1.67 1.49 3hldA1 ARG 244 HD2 -0.10 -0.05 -0.03 -0.04 3.22 3.00 3hldA1 ARG 244 HD3 -0.07 0.00 0.03 -0.04 3.22 3.14 3hldA1 ASN 245 H 0.03 0.75 0.19 -0.55 8.53 8.95 3hldA1 ASN 245 HA 0.14 -0.01 0.42 -0.75 4.76 4.56 3hldA1 ASN 245 HB2 0.03 -0.02 0.16 -0.04 2.88 3.01 3hldA1 ASN 245 HB3 0.04 -0.22 0.02 -0.04 2.79 2.58 3hldA1 ASN 245 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 3hldA1 ASN 245 HD22 0.03 -0.07 -0.00 -0.04 7.74 7.66 3hldA1 SER 246 H 0.08 0.11 0.21 -0.55 8.46 8.32 3hldA1 SER 246 HA -0.00 0.17 0.43 -0.75 4.49 4.33 3hldA1 SER 246 HB2 0.07 0.02 0.18 -0.04 3.95 4.18 3hldA1 SER 246 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 3hldA1 ALA 247 H 0.02 -0.02 -0.15 -0.55 8.40 7.70 3hldA1 ALA 247 HA 0.01 0.12 0.32 -0.75 4.34 4.02 3hldA1 ALA 247 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3hldA1 ASP 248 H 0.01 -0.02 -0.10 -0.55 8.40 7.75 3hldA1 ASP 248 HA -0.00 0.29 0.83 -0.75 4.63 4.98 3hldA1 ASP 248 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 3hldA1 ASP 248 HB3 0.00 0.00 -0.08 -0.04 2.70 2.58 3hldA1 GLY 249 H -0.01 0.32 -0.16 -0.55 8.43 8.03 3hldA1 GLY 249 HA2 -0.04 0.10 0.27 -0.51 4.01 3.83 3hldA1 GLY 249 HA3 -0.03 0.06 0.42 -0.51 4.01 3.96 3hldA1 ARG 250 H 0.00 -0.15 -0.37 -0.55 8.46 7.39 3hldA1 ARG 250 HA 0.00 0.20 0.49 -0.75 4.34 4.28 3hldA1 ARG 250 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 3hldA1 ARG 250 HB3 0.02 -0.15 0.01 -0.04 1.80 1.64 3hldA1 ARG 250 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.56 3hldA1 ARG 250 HG3 0.02 0.07 0.10 -0.04 1.67 1.82 3hldA1 ARG 250 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 3hldA1 ARG 250 HD3 0.01 0.07 0.04 -0.04 3.22 3.31 3hldA1 LEU 251 H 0.02 0.21 0.21 -0.55 8.37 8.26 3hldA1 LEU 251 HA 0.03 0.17 0.73 -0.75 4.35 4.52 3hldA1 LEU 251 HB2 0.03 -0.01 0.10 -0.04 1.64 1.73 3hldA1 LEU 251 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.54 3hldA1 LEU 251 HG 0.01 0.15 0.01 -0.04 1.64 1.77 3hldA1 LEU 251 HD13 0.03 -0.02 -0.44 -0.04 0.93 0.46 3hldA1 LEU 251 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.72 3hldA1 ARG 252 H 0.08 0.63 0.38 -0.55 8.46 9.01 3hldA1 ARG 252 HA 0.09 0.13 0.68 -0.75 4.34 4.49 3hldA1 ARG 252 HB2 0.08 -0.01 0.12 -0.04 1.90 2.05 3hldA1 ARG 252 HB3 0.07 0.02 -0.08 -0.04 1.80 1.77 3hldA1 ARG 252 HG2 0.12 0.04 -0.04 -0.04 1.67 1.75 3hldA1 ARG 252 HG3 0.10 -0.06 -0.17 -0.04 1.67 1.50 3hldA1 ARG 252 HD2 0.03 0.08 -0.03 -0.04 3.22 3.26 3hldA1 ARG 252 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 3hldA1 TYR 253 H 0.19 0.14 0.13 -0.55 8.29 8.20 3hldA1 TYR 253 HA 0.04 0.13 0.64 -0.75 4.56 4.62 3hldA1 TYR 253 HB2 0.02 -0.02 0.08 -0.04 3.06 3.10 3hldA1 TYR 253 HB3 0.02 -0.01 0.12 -0.04 2.98 3.07 3hldA1 TYR 253 HD2 0.01 0.01 -0.00 -0.04 7.15 7.12 3hldA1 TYR 253 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 3hldA1 ASP 254 H -0.24 0.66 0.25 -0.55 8.40 8.52 3hldA1 ASP 254 HA -0.22 0.12 0.73 -0.75 4.63 4.50 3hldA1 ASP 254 HB2 0.04 0.03 -0.26 -0.04 2.71 2.47 3hldA1 ASP 254 HB3 -0.01 -0.03 -0.17 -0.04 2.70 2.45 3hldA1 ASP 255 H -0.36 0.22 -0.03 -0.55 8.40 7.69 3hldA1 ASP 255 HA -0.33 0.12 0.56 -0.75 4.63 4.22 3hldA1 ASP 255 HB2 -0.09 0.02 0.05 -0.04 2.71 2.66 3hldA1 ASP 255 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 3hldA1 SER 256 H 0.04 0.40 0.15 -0.55 8.46 8.50 3hldA1 SER 256 HA -0.01 0.06 0.39 -0.75 4.49 4.18 3hldA1 SER 256 HB2 0.17 0.08 0.02 -0.04 3.95 4.17 3hldA1 SER 256 HB3 0.42 0.04 0.16 -0.04 3.93 4.51 3hldA1 VAL 257 H -0.14 0.19 0.19 -0.55 8.24 7.93 3hldA1 VAL 257 HA -0.02 0.11 0.41 -0.75 4.13 3.87 3hldA1 VAL 257 HB -0.13 0.09 -0.00 -0.04 2.12 2.03 3hldA1 VAL 257 HG13 -0.10 0.04 0.12 -0.04 0.97 0.98 3hldA1 VAL 257 HG23 -0.76 0.02 0.01 -0.04 0.95 0.17 3hldA1 TYR 258 H -0.21 0.01 -0.30 -0.55 8.29 7.23 3hldA1 TYR 258 HA 0.10 0.22 0.29 -0.75 4.56 4.41 3hldA1 TYR 258 HB2 -0.08 -0.02 0.01 -0.04 3.06 2.92 3hldA1 TYR 258 HB3 0.01 0.06 0.07 -0.04 2.98 3.07 3hldA1 TYR 258 HD2 0.03 0.06 0.00 -0.04 7.15 7.20 3hldA1 TYR 258 HE2 0.01 -0.00 0.00 -0.04 6.85 6.83 3hldA1 PHE 259 H 0.29 0.31 -0.32 -0.55 8.34 8.07 3hldA1 PHE 259 HA 0.11 0.13 0.65 -0.75 4.62 4.75 3hldA1 PHE 259 HB2 0.13 0.05 0.11 -0.04 3.15 3.39 3hldA1 PHE 259 HB3 0.09 0.05 0.06 -0.04 3.06 3.22 3hldA1 PHE 259 HD2 0.10 -0.04 0.06 -0.04 7.28 7.35 3hldA1 PHE 259 HE2 0.26 -0.03 -0.04 -0.04 7.38 7.53 3hldA1 PHE 259 HZ 0.27 -0.12 -0.04 -0.04 7.32 7.39 3hldA1 ARG 260 H 0.14 0.34 -0.18 -0.55 8.46 8.20 3hldA1 ARG 260 HA 0.07 0.21 0.95 -0.75 4.34 4.82 3hldA1 ARG 260 HB2 0.04 -0.05 0.06 -0.04 1.90 1.91 3hldA1 ARG 260 HB3 0.08 -0.00 -0.01 -0.04 1.80 1.82 3hldA1 ARG 260 HG2 0.09 0.08 -0.04 -0.04 1.67 1.76 3hldA1 ARG 260 HG3 0.06 0.13 0.08 -0.04 1.67 1.90 3hldA1 ARG 260 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 3hldA1 ARG 260 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 3hldA1 ALA 261 H 0.08 0.42 0.01 -0.55 8.40 8.36 3hldA1 ALA 261 HA -0.05 0.06 0.73 -0.75 4.34 4.32 3hldA1 ALA 261 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 3hldA1 ASP 262 H -0.03 0.09 0.11 -0.55 8.40 8.02 3hldA1 ASP 262 HA 0.16 0.21 0.77 -0.75 4.63 5.01 3hldA1 ASP 262 HB2 0.01 -0.03 0.09 -0.04 2.71 2.75 3hldA1 ASP 262 HB3 0.09 0.15 0.09 -0.04 2.70 2.99 3hldA1 GLY 263 H 0.03 -0.05 -0.08 -0.55 8.43 7.79 3hldA1 GLY 263 HA2 0.28 -0.02 0.31 -0.51 4.01 4.08 3hldA1 GLY 263 HA3 0.13 0.19 0.69 -0.51 4.01 4.52 3hldA1 GLU 264 H 0.16 0.10 0.09 -0.55 8.60 8.41 3hldA1 GLU 264 HA 0.02 0.10 0.43 -0.75 4.29 4.08 3hldA1 GLU 264 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 3hldA1 GLU 264 HB3 0.12 -0.03 0.13 -0.04 1.99 2.17 3hldA1 GLU 264 HG2 -0.03 -0.06 -0.03 -0.04 2.34 2.18 3hldA1 GLU 264 HG3 -0.06 0.01 -0.47 -0.04 2.34 1.79 3hldA1 GLU 265 H -0.17 0.01 -0.12 -0.55 8.60 7.77 3hldA1 GLU 265 HA -0.24 0.12 0.60 -0.75 4.29 4.02 3hldA1 GLU 265 HB2 -0.71 -0.03 -0.00 -0.04 2.09 1.30 3hldA1 GLU 265 HB3 -0.60 0.03 -0.08 -0.04 1.99 1.29 3hldA1 GLU 265 HG2 -0.18 0.06 -0.05 -0.04 2.34 2.13 3hldA1 GLU 265 HG3 -0.15 -0.06 -0.08 -0.04 2.34 2.02 3hldA1 CYS 266 H -0.35 0.11 0.12 -0.55 8.50 7.84 3hldA1 CYS 266 HA -0.32 0.24 0.70 -0.75 4.58 4.44 3hldA1 CYS 266 HB2 -0.53 -0.08 0.20 -0.04 2.97 2.52 3hldA1 CYS 266 HB3 -1.59 0.02 -0.06 -0.04 2.97 1.30 3hldA1 PHE 267 H 0.03 0.33 0.12 -0.55 8.34 8.26 3hldA1 PHE 267 HA -0.08 0.15 0.80 -0.75 4.62 4.74 3hldA1 PHE 267 HB2 0.07 0.11 0.17 -0.04 3.15 3.46 3hldA1 PHE 267 HB3 0.03 -0.13 0.03 -0.04 3.06 2.96 3hldA1 PHE 267 HD2 -0.03 0.06 -0.00 -0.04 7.28 7.27 3hldA1 PHE 267 HE2 -0.08 0.09 -0.06 -0.04 7.38 7.29 3hldA1 PHE 267 HZ -0.06 0.02 0.03 -0.04 7.32 7.28 3hldA1 GLY 268 H 0.13 0.28 0.20 -0.55 8.43 8.50 3hldA1 GLY 268 HA2 0.32 0.07 0.19 -0.51 4.01 4.09 3hldA1 GLY 268 HA3 0.13 0.19 0.28 -0.51 4.01 4.11 3hldA1 GLY 269 H 0.16 0.02 -0.51 -0.55 8.43 7.55 3hldA1 GLY 269 HA2 0.15 0.17 0.59 -0.51 4.01 4.42 3hldA1 GLY 269 HA3 0.13 -0.03 0.18 -0.51 4.01 3.78 3hldA1 GLN 270 H 0.19 0.22 -0.13 -0.55 8.47 8.20 3hldA1 GLN 270 HA 0.03 0.30 0.53 -0.75 4.36 4.46 3hldA1 GLN 270 HB2 -0.13 -0.04 0.04 -0.04 2.15 1.97 3hldA1 GLN 270 HB3 0.02 0.04 -0.47 -0.04 2.02 1.57 3hldA1 GLN 270 HG2 0.14 -0.11 -0.07 -0.04 2.40 2.31 3hldA1 GLN 270 HG3 0.02 0.10 -0.26 -0.04 2.39 2.21 3hldA1 GLN 270 HE21 0.11 0.04 -0.03 -0.04 6.97 7.05 3hldA1 GLN 270 HE22 0.15 0.07 -0.05 -0.04 7.69 7.82 3hldA1 GLY 271 H 0.26 0.28 0.18 -0.55 8.43 8.60 3hldA1 GLY 271 HA2 0.06 0.17 0.23 -0.51 4.01 3.96 3hldA1 GLY 271 HA3 0.36 -0.02 0.41 -0.51 4.01 4.24 3hldA1 VAL 272 H -0.16 0.04 -0.19 -0.55 8.24 7.38 3hldA1 VAL 272 HA -0.32 0.19 0.53 -0.75 4.13 3.79 3hldA1 VAL 272 HB -0.19 -0.05 -0.03 -0.04 2.12 1.81 3hldA1 VAL 272 HG13 -0.10 -0.02 -0.35 -0.04 0.97 0.46 3hldA1 VAL 272 HG23 -0.95 -0.03 -0.21 -0.04 0.95 -0.28 3hldA1 PHE 273 H 0.18 0.83 0.42 -0.55 8.34 9.22 3hldA1 PHE 273 HA 0.01 0.22 1.01 -0.75 4.62 5.10 3hldA1 PHE 273 HB2 0.02 -0.06 0.10 -0.04 3.15 3.17 3hldA1 PHE 273 HB3 0.06 0.02 -0.10 -0.04 3.06 3.00 3hldA1 PHE 273 HD2 0.05 0.03 -0.30 -0.04 7.28 7.02 3hldA1 PHE 273 HE2 -0.43 0.04 -0.08 -0.04 7.38 6.87 3hldA1 PHE 273 HZ -0.46 0.02 -0.25 -0.04 7.32 6.59 3hldA1 SER 274 H 0.14 0.51 0.25 -0.55 8.46 8.81 3hldA1 SER 274 HA 0.11 0.34 0.45 -0.75 4.49 4.64 3hldA1 SER 274 HB2 0.07 -0.04 0.15 -0.04 3.95 4.09 3hldA1 SER 274 HB3 0.08 -0.07 -0.17 -0.04 3.93 3.73 3hldA1 SER 275 H 0.03 0.10 0.09 -0.55 8.46 8.13 3hldA1 SER 275 HA -0.10 0.53 0.75 -0.75 4.49 4.92 3hldA1 SER 275 HB2 -0.10 0.30 0.14 -0.04 3.95 4.25 3hldA1 SER 275 HB3 -0.03 0.11 -0.35 -0.04 3.93 3.62 3hldA1 PRO 276 HA -0.39 0.04 0.46 -0.51 4.44 4.03 3hldA1 PRO 276 HB2 -0.24 0.00 0.02 -0.04 2.28 2.02 3hldA1 PRO 276 HB3 -0.39 0.03 0.01 -0.04 2.02 1.63 3hldA1 PRO 276 HG2 -0.38 0.09 0.00 -0.04 2.03 1.70 3hldA1 PRO 276 HG3 -1.44 0.05 0.01 -0.04 2.03 0.61 3hldA1 PRO 276 HD2 -0.26 0.14 0.11 -0.04 3.68 3.63 3hldA1 PRO 276 HD3 -0.47 0.32 0.19 -0.04 3.65 3.66 3hldA1 GLY 277 H -0.11 0.67 -0.02 -0.55 8.43 8.42 3hldA1 GLY 277 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 3hldA1 GLY 277 HA3 -0.04 0.08 0.21 -0.51 4.01 3.76 3hldA1 SER 278 H -0.00 0.10 -0.27 -0.55 8.46 7.73 3hldA1 SER 278 HA 0.01 0.12 0.39 -0.75 4.49 4.27 3hldA1 SER 278 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 3hldA1 SER 278 HB3 0.03 0.01 -0.10 -0.04 3.93 3.83 3hldA1 TYR 279 H 0.16 0.47 -0.29 -0.55 8.29 8.08 3hldA1 TYR 279 HA 0.01 0.00 0.32 -0.75 4.56 4.15 3hldA1 TYR 279 HB2 0.13 0.07 -0.03 -0.04 3.06 3.19 3hldA1 TYR 279 HB3 0.15 0.08 0.02 -0.04 2.98 3.19 3hldA1 TYR 279 HD2 0.09 0.00 -0.19 -0.04 7.15 7.01 3hldA1 TYR 279 HE2 -0.21 0.02 -0.13 -0.04 6.85 6.48 3hldA1 MET 280 H 0.15 0.65 -0.12 -0.55 8.47 8.60 3hldA1 MET 280 HA 0.11 -0.04 0.34 -0.75 4.52 4.18 3hldA1 MET 280 HB2 0.12 -0.00 -0.00 -0.04 2.15 2.22 3hldA1 MET 280 HB3 0.05 0.15 0.05 -0.04 2.03 2.23 3hldA1 MET 280 HG2 0.03 -0.00 -0.15 -0.04 2.63 2.46 3hldA1 MET 280 HG3 0.01 0.04 -0.29 -0.04 2.56 2.28 3hldA1 MET 280 HE3 0.17 -0.00 -0.34 -0.04 2.10 1.89 3hldA1 LYS 281 H 0.02 0.47 -0.33 -0.55 8.42 8.03 3hldA1 LYS 281 HA 0.07 0.01 0.40 -0.75 4.32 4.04 3hldA1 LYS 281 HB2 0.00 0.17 0.11 -0.04 1.87 2.11 3hldA1 LYS 281 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 3hldA1 LYS 281 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 3hldA1 LYS 281 HG3 0.02 0.08 0.00 -0.04 1.46 1.51 3hldA1 LYS 281 HD2 0.00 -0.15 -0.11 -0.04 1.69 1.40 3hldA1 LYS 281 HD3 0.01 0.20 -0.07 -0.04 1.68 1.77 3hldA1 LYS 281 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3hldA1 LYS 281 HE3 -0.00 -0.11 -0.12 -0.04 2.99 2.72 3hldA1 VAL 282 H -0.11 0.40 -0.33 -0.55 8.24 7.65 3hldA1 VAL 282 HA -0.10 0.04 0.44 -0.75 4.13 3.75 3hldA1 VAL 282 HB -0.48 0.17 0.13 -0.04 2.12 1.90 3hldA1 VAL 282 HG13 -0.27 -0.03 -0.16 -0.04 0.97 0.47 3hldA1 VAL 282 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 3hldA1 LEU 283 H -0.15 0.44 -0.05 -0.55 8.37 8.06 3hldA1 LEU 283 HA -0.08 0.00 0.24 -0.75 4.35 3.76 3hldA1 LEU 283 HB2 0.10 0.08 0.04 -0.04 1.64 1.82 3hldA1 LEU 283 HB3 0.13 -0.03 -0.05 -0.04 1.64 1.66 3hldA1 LEU 283 HG -0.19 0.16 -0.07 -0.04 1.64 1.49 3hldA1 LEU 283 HD13 0.36 -0.00 -0.13 -0.04 0.93 1.11 3hldA1 LEU 283 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 3hldA1 HIS 284 H 0.13 0.78 -0.19 -0.55 8.41 8.58 3hldA1 HIS 284 HA 0.04 0.00 0.29 -0.75 4.63 4.21 3hldA1 HIS 284 HB2 0.03 0.02 0.00 -0.04 3.26 3.27 3hldA1 HIS 284 HB3 0.00 0.09 0.04 -0.04 3.20 3.29 3hldA1 HIS 284 HD2 0.03 -0.07 -0.15 -0.04 6.97 6.73 3hldA1 HIS 284 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 3hldA1 SER 285 H 0.01 0.53 -0.21 -0.55 8.46 8.24 3hldA1 SER 285 HA -0.13 0.01 0.45 -0.75 4.49 4.06 3hldA1 SER 285 HB2 -0.04 0.13 0.12 -0.04 3.95 4.12 3hldA1 SER 285 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 3hldA1 LEU 286 H -0.01 0.51 -0.22 -0.55 8.37 8.10 3hldA1 LEU 286 HA 0.02 -0.05 0.48 -0.75 4.35 4.04 3hldA1 LEU 286 HB2 0.07 0.14 0.09 -0.04 1.64 1.89 3hldA1 LEU 286 HB3 0.15 -0.03 -0.02 -0.04 1.64 1.70 3hldA1 LEU 286 HG -0.05 0.23 0.02 -0.04 1.64 1.80 3hldA1 LEU 286 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.70 3hldA1 LEU 286 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 3hldA1 LEU 287 H 0.05 0.53 -0.14 -0.55 8.37 8.27 3hldA1 LEU 287 HA 0.02 -0.01 0.36 -0.75 4.35 3.96 3hldA1 LEU 287 HB2 0.12 -0.02 -0.02 -0.04 1.64 1.67 3hldA1 LEU 287 HB3 0.09 0.13 0.02 -0.04 1.64 1.84 3hldA1 LEU 287 HG 0.04 0.00 -0.31 -0.04 1.64 1.33 3hldA1 LEU 287 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 3hldA1 LEU 287 HD23 0.14 0.02 -0.42 -0.04 0.89 0.59 3hldA1 LYS 288 H -0.11 0.62 -0.14 -0.55 8.42 8.23 3hldA1 LYS 288 HA -0.07 0.02 0.42 -0.75 4.32 3.94 3hldA1 LYS 288 HB2 -0.18 -0.02 0.11 -0.04 1.87 1.74 3hldA1 LYS 288 HB3 -0.12 -0.04 -0.00 -0.04 1.79 1.59 3hldA1 LYS 288 HG2 -0.16 0.00 0.09 -0.04 1.46 1.35 3hldA1 LYS 288 HG3 -0.53 0.11 0.03 -0.04 1.46 1.03 3hldA1 LYS 288 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.46 3hldA1 LYS 288 HD3 -0.30 0.06 0.01 -0.04 1.68 1.40 3hldA1 LYS 288 HE2 -0.87 -0.01 -0.23 -0.04 2.99 1.84 3hldA1 LYS 288 HE3 -0.25 -0.07 -0.04 -0.04 2.99 2.59 3hldA1 ARG 289 H -0.04 0.30 -0.54 -0.55 8.46 7.63 3hldA1 ARG 289 HA -0.02 -0.06 0.34 -0.75 4.34 3.84 3hldA1 ARG 289 HB2 -0.04 0.20 0.07 -0.04 1.90 2.09 3hldA1 ARG 289 HB3 -0.02 -0.18 0.26 -0.04 1.80 1.82 3hldA1 ARG 289 HG2 -0.03 -0.11 0.08 -0.04 1.67 1.58 3hldA1 ARG 289 HG3 -0.05 0.29 -0.08 -0.04 1.67 1.79 3hldA1 ARG 289 HD2 -0.10 0.01 -0.02 -0.04 3.22 3.06 3hldA1 ARG 289 HD3 -0.05 0.04 -0.05 -0.04 3.22 3.11 3hldA1 ASP 290 H -0.05 0.27 -0.02 -0.55 8.40 8.06 3hldA1 ASP 290 HA -0.04 0.22 0.41 -0.75 4.63 4.47 3hldA1 ASP 290 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 3hldA1 ASP 290 HB3 -0.07 0.06 -0.00 -0.04 2.70 2.65 3hldA1 GLY 291 H -0.02 0.05 -0.25 -0.55 8.43 7.67 3hldA1 GLY 291 HA2 -0.01 0.27 0.25 -0.51 4.01 4.01 3hldA1 GLY 291 HA3 -0.01 0.10 0.36 -0.51 4.01 3.95 3hldA1 LEU 292 H -0.02 -0.01 -0.32 -0.55 8.37 7.47 3hldA1 LEU 292 HA -0.02 0.16 0.41 -0.75 4.35 4.16 3hldA1 LEU 292 HB2 -0.03 -0.12 0.00 -0.04 1.64 1.46 3hldA1 LEU 292 HB3 -0.02 0.05 -0.17 -0.04 1.64 1.45 3hldA1 LEU 292 HG -0.02 0.18 -0.04 -0.04 1.64 1.72 3hldA1 LEU 292 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3hldA1 LEU 292 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3hldA1 LEU 293 H -0.01 -0.11 -0.11 -0.55 8.37 7.59 3hldA1 LEU 293 HA -0.01 0.34 0.82 -0.75 4.35 4.75 3hldA1 LEU 293 HB2 -0.01 -0.09 0.00 -0.04 1.64 1.50 3hldA1 LEU 293 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.55 3hldA1 LEU 293 HG -0.03 -0.08 -0.12 -0.04 1.64 1.37 3hldA1 LEU 293 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3hldA1 LEU 293 HD23 -0.02 0.06 -0.05 -0.04 0.89 0.84 3hldA1 LEU 294 H 0.00 0.07 -0.04 -0.55 8.37 7.85 3hldA1 LEU 294 HA 0.02 0.18 0.63 -0.75 4.35 4.42 3hldA1 LEU 294 HB2 0.02 -0.05 -0.13 -0.04 1.64 1.44 3hldA1 LEU 294 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 3hldA1 LEU 294 HG 0.02 0.00 -0.53 -0.04 1.64 1.09 3hldA1 LEU 294 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 3hldA1 LEU 294 HD23 0.04 0.05 -0.11 -0.04 0.89 0.82 3hldA1 GLN 295 H 0.02 0.15 0.10 -0.55 8.47 8.19 3hldA1 GLN 295 HA 0.00 0.22 0.61 -0.75 4.36 4.44 3hldA1 GLN 295 HB2 0.01 -0.07 0.15 -0.04 2.15 2.20 3hldA1 GLN 295 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 3hldA1 GLN 295 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 3hldA1 GLN 295 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 3hldA1 GLN 295 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 3hldA1 GLN 295 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 3hldA1 PRO 296 HA 0.00 0.08 0.39 -0.51 4.44 4.41 3hldA1 PRO 296 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.28 3hldA1 PRO 296 HB3 -0.01 0.14 0.15 -0.04 2.02 2.25 3hldA1 PRO 296 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 3hldA1 PRO 296 HG3 -0.01 0.29 0.11 -0.04 2.03 2.38 3hldA1 PRO 296 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3hldA1 PRO 296 HD3 -0.00 0.19 0.24 -0.04 3.65 4.03 3hldA1 GLN 297 H 0.01 0.13 -0.24 -0.55 8.47 7.82 3hldA1 GLN 297 HA 0.01 0.11 0.46 -0.75 4.36 4.18 3hldA1 GLN 297 HB2 0.01 0.03 -0.00 -0.04 2.15 2.15 3hldA1 GLN 297 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 3hldA1 GLN 297 HG2 0.01 -0.11 -0.05 -0.04 2.40 2.21 3hldA1 GLN 297 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 3hldA1 GLN 297 HE21 0.00 0.05 0.03 -0.04 6.97 7.01 3hldA1 GLN 297 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3hldA1 THR 298 H 0.02 0.24 -0.26 -0.55 8.28 7.74 3hldA1 THR 298 HA 0.03 0.08 0.56 -0.75 4.39 4.31 3hldA1 THR 298 HB 0.03 0.07 0.05 -0.04 4.32 4.43 3hldA1 THR 298 HG23 0.03 0.01 -0.05 -0.04 1.22 1.18 3hldA1 VAL 299 H 0.05 0.41 -0.17 -0.55 8.24 7.97 3hldA1 VAL 299 HA 0.12 0.02 0.41 -0.75 4.13 3.93 3hldA1 VAL 299 HB 0.05 0.16 0.14 -0.04 2.12 2.43 3hldA1 VAL 299 HG13 0.17 0.05 -0.07 -0.04 0.97 1.07 3hldA1 VAL 299 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 3hldA1 ASP 300 H 0.06 0.47 -0.15 -0.55 8.40 8.22 3hldA1 ASP 300 HA 0.07 0.04 0.35 -0.75 4.63 4.34 3hldA1 ASP 300 HB2 0.03 0.08 0.14 -0.04 2.71 2.92 3hldA1 ASP 300 HB3 0.03 -0.04 0.02 -0.04 2.70 2.66 3hldA1 LEU 301 H 0.08 0.32 -0.39 -0.55 8.37 7.83 3hldA1 LEU 301 HA 0.07 -0.02 0.35 -0.75 4.35 4.00 3hldA1 LEU 301 HB2 0.05 0.09 0.18 -0.04 1.64 1.92 3hldA1 LEU 301 HB3 0.05 0.11 0.06 -0.04 1.64 1.82 3hldA1 LEU 301 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 3hldA1 LEU 301 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3hldA1 LEU 301 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 3hldA1 MET 302 H 0.13 0.40 -0.29 -0.55 8.47 8.16 3hldA1 MET 302 HA 0.01 -0.12 0.48 -0.75 4.52 4.13 3hldA1 MET 302 HB2 0.07 0.18 0.12 -0.04 2.15 2.47 3hldA1 MET 302 HB3 -0.14 0.08 0.11 -0.04 2.03 2.04 3hldA1 MET 302 HG2 0.02 -0.05 0.06 -0.04 2.63 2.61 3hldA1 MET 302 HG3 0.07 0.11 0.12 -0.04 2.56 2.82 3hldA1 MET 302 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.99 3hldA1 PHE 303 H 0.35 0.45 -0.38 -0.55 8.34 8.21 3hldA1 PHE 303 HA 0.02 0.06 0.47 -0.75 4.62 4.41 3hldA1 PHE 303 HB2 0.02 0.12 0.07 -0.04 3.15 3.32 3hldA1 PHE 303 HB3 0.02 0.01 0.12 -0.04 3.06 3.17 3hldA1 PHE 303 HD2 0.04 0.30 0.06 -0.04 7.28 7.64 3hldA1 PHE 303 HE2 0.07 0.02 -0.02 -0.04 7.38 7.41 3hldA1 PHE 303 HZ 0.10 -0.06 -0.10 -0.04 7.32 7.22 3hldA1 GLN 304 H 0.10 0.38 -0.29 -0.55 8.47 8.12 3hldA1 GLN 304 HA 0.07 0.00 0.64 -0.75 4.36 4.32 3hldA1 GLN 304 HB2 0.06 0.00 0.11 -0.04 2.15 2.28 3hldA1 GLN 304 HB3 0.05 0.00 -0.03 -0.04 2.02 1.99 3hldA1 GLN 304 HG2 0.08 0.00 -0.07 -0.04 2.40 2.37 3hldA1 GLN 304 HG3 0.05 0.00 -0.05 -0.04 2.39 2.35 3hldA1 GLN 304 HE21 0.03 -0.05 0.00 -0.04 6.97 6.92 3hldA1 GLN 304 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 3hldA1 PRO 305 HA 0.03 0.00 0.36 -0.51 4.44 4.33 3hldA1 PRO 305 HB2 0.03 0.04 0.06 -0.04 2.28 2.36 3hldA1 PRO 305 HB3 0.02 -0.04 0.06 -0.04 2.02 2.01 3hldA1 PRO 305 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3hldA1 PRO 305 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 3hldA1 PRO 305 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 3hldA1 PRO 305 HD3 0.04 0.32 0.23 -0.04 3.65 4.21 3hldA1 ALA 306 H 0.08 0.52 0.41 -0.55 8.40 8.87 3hldA1 ALA 306 HA 0.05 0.14 0.61 -0.75 4.34 4.39 3hldA1 ALA 306 HB3 0.11 0.02 0.06 -0.04 1.41 1.55 3hldA1 LEU 307 H 0.08 0.01 0.08 -0.55 8.37 7.98 3hldA1 LEU 307 HA 0.08 0.08 0.56 -0.75 4.35 4.31 3hldA1 LEU 307 HB2 0.05 -0.02 0.07 -0.04 1.64 1.71 3hldA1 LEU 307 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.58 3hldA1 LEU 307 HG 0.16 -0.03 0.15 -0.04 1.64 1.88 3hldA1 LEU 307 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 3hldA1 LEU 307 HD23 0.22 0.04 -0.09 -0.04 0.89 1.02 3hldA1 GLU 308 H 0.05 0.09 0.19 -0.55 8.60 8.38 3hldA1 GLU 308 HA 0.03 0.25 0.70 -0.75 4.29 4.51 3hldA1 GLU 308 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 3hldA1 GLU 308 HB3 0.02 0.02 0.17 -0.04 1.99 2.16 3hldA1 GLU 308 HG2 0.02 0.10 -0.00 -0.04 2.34 2.42 3hldA1 GLU 308 HG3 0.03 0.02 0.08 -0.04 2.34 2.42 3hldA1 PRO 309 HA 0.01 0.10 0.30 -0.51 4.44 4.34 3hldA1 PRO 309 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 3hldA1 PRO 309 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3hldA1 PRO 309 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 3hldA1 PRO 309 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 3hldA1 PRO 309 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 3hldA1 PRO 309 HD3 0.02 0.22 0.23 -0.04 3.65 4.07 3hldA1 ARG 310 H 0.02 0.11 -0.26 -0.55 8.46 7.78 3hldA1 ARG 310 HA 0.02 0.09 0.41 -0.75 4.34 4.10 3hldA1 ARG 310 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 3hldA1 ARG 310 HB3 0.02 -0.03 0.09 -0.04 1.80 1.85 3hldA1 ARG 310 HG2 0.03 0.05 -0.20 -0.04 1.67 1.51 3hldA1 ARG 310 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 3hldA1 ARG 310 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 3hldA1 ARG 310 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 3hldA1 LEU 311 H 0.04 0.15 -0.07 -0.55 8.37 7.94 3hldA1 LEU 311 HA 0.06 0.10 0.53 -0.75 4.35 4.29 3hldA1 LEU 311 HB2 0.07 -0.02 0.11 -0.04 1.64 1.77 3hldA1 LEU 311 HB3 0.12 -0.01 -0.03 -0.04 1.64 1.68 3hldA1 LEU 311 HG 0.05 -0.01 0.00 -0.04 1.64 1.65 3hldA1 LEU 311 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 3hldA1 LEU 311 HD23 0.07 0.03 -0.31 -0.04 0.89 0.63 3hldA1 GLU 312 H 0.03 0.60 -0.19 -0.55 8.60 8.49 3hldA1 GLU 312 HA -0.01 0.00 0.49 -0.75 4.29 4.02 3hldA1 GLU 312 HB2 0.02 0.04 -0.08 -0.04 2.09 2.02 3hldA1 GLU 312 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 3hldA1 GLU 312 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.26 3hldA1 GLU 312 HG3 -0.01 -0.02 0.17 -0.04 2.34 2.43 3hldA1 GLU 313 H 0.01 0.58 -0.16 -0.55 8.60 8.49 3hldA1 GLU 313 HA -0.00 0.02 0.39 -0.75 4.29 3.95 3hldA1 GLU 313 HB2 0.01 0.21 0.21 -0.04 2.09 2.48 3hldA1 GLU 313 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 3hldA1 GLU 313 HG2 0.00 -0.03 0.06 -0.04 2.34 2.34 3hldA1 GLU 313 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 3hldA1 GLN 314 H 0.03 0.53 -0.02 -0.55 8.47 8.46 3hldA1 GLN 314 HA 0.05 0.02 0.52 -0.75 4.36 4.19 3hldA1 GLN 314 HB2 0.05 0.03 0.18 -0.04 2.15 2.37 3hldA1 GLN 314 HB3 0.06 0.01 0.26 -0.04 2.02 2.31 3hldA1 GLN 314 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 3hldA1 GLN 314 HG3 0.06 0.04 0.08 -0.04 2.39 2.52 3hldA1 GLN 314 HE21 0.16 0.33 0.08 -0.04 6.97 7.51 3hldA1 GLN 314 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.70 3hldA1 MET 315 H 0.01 0.71 -0.10 -0.55 8.47 8.54 3hldA1 MET 315 HA 0.01 0.03 0.50 -0.75 4.52 4.31 3hldA1 MET 315 HB2 -0.14 0.04 0.16 -0.04 2.15 2.17 3hldA1 MET 315 HB3 -0.20 0.09 0.13 -0.04 2.03 2.00 3hldA1 MET 315 HG2 -0.68 -0.04 -0.10 -0.04 2.63 1.77 3hldA1 MET 315 HG3 -1.33 -0.03 0.02 -0.04 2.56 1.18 3hldA1 MET 315 HE3 -0.25 0.07 -0.27 -0.04 2.10 1.60 3hldA1 ASN 316 H -0.05 0.54 -0.08 -0.55 8.53 8.39 3hldA1 ASN 316 HA -0.08 0.00 0.50 -0.75 4.76 4.43 3hldA1 ASN 316 HB2 -0.03 0.14 0.23 -0.04 2.88 3.18 3hldA1 ASN 316 HB3 -0.03 -0.04 0.08 -0.04 2.79 2.76 3hldA1 ASN 316 HD21 -0.06 0.57 0.29 -0.04 7.03 7.79 3hldA1 ASN 316 HD22 -0.04 0.36 0.15 -0.04 7.74 8.16 3hldA1 GLN 317 H 0.02 0.55 -0.08 -0.55 8.47 8.41 3hldA1 GLN 317 HA 0.02 0.01 0.51 -0.75 4.36 4.15 3hldA1 GLN 317 HB2 0.06 0.09 0.21 -0.04 2.15 2.46 3hldA1 GLN 317 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 3hldA1 GLN 317 HG2 0.02 -0.05 0.05 -0.04 2.40 2.39 3hldA1 GLN 317 HG3 0.02 0.19 0.08 -0.04 2.39 2.64 3hldA1 GLN 317 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 3hldA1 GLN 317 HE22 0.02 -0.01 0.00 -0.04 7.69 7.65 3hldA1 HIS 318 H 0.14 0.58 -0.10 -0.55 8.41 8.49 3hldA1 HIS 318 HA 0.08 0.02 0.45 -0.75 4.63 4.43 3hldA1 HIS 318 HB2 0.11 -0.02 0.15 -0.04 3.26 3.46 3hldA1 HIS 318 HB3 0.06 0.12 0.25 -0.04 3.20 3.58 3hldA1 HIS 318 HD2 0.10 -0.01 -0.07 -0.04 6.97 6.94 3hldA1 HIS 318 HE1 0.22 -0.01 0.01 -0.04 7.75 7.93 3hldA1 MET 319 H -0.01 0.64 -0.01 -0.55 8.47 8.54 3hldA1 MET 319 HA -0.06 -0.03 0.43 -0.75 4.52 4.10 3hldA1 MET 319 HB2 -0.08 0.07 0.16 -0.04 2.15 2.25 3hldA1 MET 319 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 3hldA1 MET 319 HG2 -0.13 -0.10 0.03 -0.04 2.63 2.38 3hldA1 MET 319 HG3 -0.25 0.22 0.08 -0.04 2.56 2.57 3hldA1 MET 319 HE3 -1.04 -0.01 -0.06 -0.04 2.10 0.95 3hldA1 ASP 320 H -0.02 0.69 -0.01 -0.55 8.40 8.51 3hldA1 ASP 320 HA -0.01 0.18 0.49 -0.75 4.63 4.55 3hldA1 ASP 320 HB2 -0.00 0.07 0.17 -0.04 2.71 2.92 3hldA1 ASP 320 HB3 -0.00 -0.08 0.03 -0.04 2.70 2.61 3hldA1 ALA 321 H -0.01 0.41 -0.36 -0.55 8.40 7.90 3hldA1 ALA 321 HA 0.02 0.06 0.72 -0.75 4.34 4.39 3hldA1 ALA 321 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 3hldA1 SER 322 H -0.02 0.44 -0.47 -0.55 8.46 7.85 3hldA1 SER 322 HA 0.27 0.17 1.02 -0.75 4.49 5.19 3hldA1 SER 322 HB2 -0.14 0.00 0.25 -0.04 3.95 4.02 3hldA1 SER 322 HB3 -0.19 -0.19 0.22 -0.04 3.93 3.72 3hldA1 PRO 323 HA 0.01 0.08 0.50 -0.51 4.44 4.52 3hldA1 PRO 323 HB2 0.02 0.02 0.01 -0.04 2.28 2.30 3hldA1 PRO 323 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 3hldA1 PRO 323 HG2 0.07 -0.01 -0.02 -0.04 2.03 2.03 3hldA1 PRO 323 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 3hldA1 PRO 323 HD2 0.13 0.19 -0.08 -0.04 3.68 3.87 3hldA1 PRO 323 HD3 0.05 0.29 -0.24 -0.04 3.65 3.71 3hldA1 HIS 324 H 0.44 0.09 -0.36 -0.55 8.41 8.04 3hldA1 HIS 324 HA -0.01 0.16 0.57 -0.75 4.63 4.60 3hldA1 HIS 324 HB2 0.01 0.01 0.07 -0.04 3.26 3.32 3hldA1 HIS 324 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 3hldA1 HIS 324 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 3hldA1 HIS 324 HE1 0.02 0.07 0.08 -0.04 7.75 7.87 3hldA1 ILE 325 H -0.35 0.28 -0.28 -0.55 8.25 7.35 3hldA1 ILE 325 HA -0.16 0.15 0.80 -0.75 4.18 4.21 3hldA1 ILE 325 HB -0.42 0.05 0.17 -0.04 1.89 1.65 3hldA1 ILE 325 HG12 -0.26 0.01 -0.02 -0.04 1.49 1.18 3hldA1 ILE 325 HG13 -1.07 -0.06 -0.15 -0.04 1.21 -0.12 3hldA1 ILE 325 HG23 -0.75 -0.04 -0.15 -0.04 0.93 -0.05 3hldA1 ILE 325 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.83 3hldA1 ASN 326 H -0.13 0.51 0.19 -0.55 8.53 8.55 3hldA1 ASN 326 HA 0.03 0.02 0.36 -0.75 4.76 4.42 3hldA1 ASN 326 HB2 -0.02 0.22 -0.08 -0.04 2.88 2.96 3hldA1 ASN 326 HB3 0.02 0.12 -0.02 -0.04 2.79 2.86 3hldA1 ASN 326 HD21 -0.08 0.59 0.03 -0.04 7.03 7.52 3hldA1 ASN 326 HD22 -0.17 -0.03 -0.01 -0.04 7.74 7.48 3hldA1 TYR 327 H 0.21 0.14 0.05 -0.55 8.29 8.13 3hldA1 TYR 327 HA -0.15 0.10 0.23 -0.75 4.56 3.98 3hldA1 TYR 327 HB2 -0.06 0.02 0.02 -0.04 3.06 3.00 3hldA1 TYR 327 HB3 -0.15 -0.01 0.03 -0.04 2.98 2.80 3hldA1 TYR 327 HD2 -0.22 -0.00 0.03 -0.04 7.15 6.93 3hldA1 TYR 327 HE2 0.10 0.01 -0.01 -0.04 6.85 6.90 3hldA1 GLY 328 H 0.12 0.07 -0.32 -0.55 8.43 7.75 3hldA1 GLY 328 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 3hldA1 GLY 328 HA3 0.01 0.05 0.11 -0.51 4.01 3.67 3hldA1 GLY 329 H 0.18 0.30 -0.54 -0.55 8.43 7.83 3hldA1 GLY 329 HA2 -0.20 0.04 0.23 -0.51 4.01 3.57 3hldA1 GLY 329 HA3 -0.00 0.04 0.22 -0.51 4.01 3.76 3hldA1 PRO 330 HA 0.03 0.08 0.37 -0.51 4.44 4.41 3hldA1 PRO 330 HB2 0.32 -0.02 -0.09 -0.04 2.28 2.44 3hldA1 PRO 330 HB3 0.08 0.01 0.03 -0.04 2.02 2.11 3hldA1 PRO 330 HG2 0.17 0.02 -0.04 -0.04 2.03 2.14 3hldA1 PRO 330 HG3 0.16 -0.02 -0.03 -0.04 2.03 2.10 3hldA1 PRO 330 HD2 0.04 0.27 0.19 -0.04 3.68 4.14 3hldA1 PRO 330 HD3 -0.01 0.03 0.12 -0.04 3.65 3.75 3hldA1 MET 331 H 0.03 0.37 -0.41 -0.55 8.47 7.91 3hldA1 MET 331 HA -0.13 -0.04 0.21 -0.75 4.52 3.80 3hldA1 MET 331 HB2 -0.05 -0.04 -0.22 -0.04 2.15 1.80 3hldA1 MET 331 HB3 -0.15 0.01 -0.07 -0.04 2.03 1.78 3hldA1 MET 331 HG2 -0.25 -0.09 -0.05 -0.04 2.63 2.20 3hldA1 MET 331 HG3 -0.09 0.29 0.02 -0.04 2.56 2.74 3hldA1 MET 331 HE3 -0.08 -0.01 -0.13 -0.04 2.10 1.83 3hldA1 PRO 332 HA 0.10 0.04 0.41 -0.51 4.44 4.48 3hldA1 PRO 332 HB2 0.01 0.13 -0.05 -0.04 2.28 2.32 3hldA1 PRO 332 HB3 0.07 -0.01 0.11 -0.04 2.02 2.16 3hldA1 PRO 332 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 3hldA1 PRO 332 HG3 0.21 0.05 0.07 -0.04 2.03 2.32 3hldA1 PRO 332 HD2 -0.18 0.04 0.09 -0.04 3.68 3.58 3hldA1 PRO 332 HD3 -0.32 0.07 0.13 -0.04 3.65 3.49 3hldA1 MET 333 H 0.03 0.07 0.12 -0.55 8.47 8.15 3hldA1 MET 333 HA 0.01 0.12 0.15 -0.75 4.52 4.05 3hldA1 MET 333 HB2 0.01 -0.06 0.07 -0.04 2.15 2.12 3hldA1 MET 333 HB3 0.00 0.02 0.06 -0.04 2.03 2.08 3hldA1 MET 333 HG2 0.01 -0.02 0.06 -0.04 2.63 2.63 3hldA1 MET 333 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 3hldA1 MET 333 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 3hldA1 VAL 334 H 0.00 0.07 -0.16 -0.55 8.24 7.61 3hldA1 VAL 334 HA -0.01 0.16 0.72 -0.75 4.13 4.24 3hldA1 VAL 334 HB -0.00 -0.05 0.09 -0.04 2.12 2.12 3hldA1 VAL 334 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3hldA1 VAL 334 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 3hldA1 LEU 335 H -0.03 0.35 0.03 -0.55 8.37 8.17 3hldA1 LEU 335 HA -0.04 0.08 0.53 -0.75 4.35 4.17 3hldA1 LEU 335 HB2 -0.05 0.18 -0.39 -0.04 1.64 1.33 3hldA1 LEU 335 HB3 -0.06 -0.02 -0.23 -0.04 1.64 1.29 3hldA1 LEU 335 HG -0.08 0.00 -0.10 -0.04 1.64 1.42 3hldA1 LEU 335 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 3hldA1 LEU 335 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 3hldA1 ARG 336 H -0.04 0.14 0.07 -0.55 8.46 8.08 3hldA1 ARG 336 HA -0.04 0.00 0.76 -0.75 4.34 4.31 3hldA1 ARG 336 HB2 -0.03 0.00 0.07 -0.04 1.90 1.91 3hldA1 ARG 336 HB3 -0.03 0.00 0.05 -0.04 1.80 1.77 3hldA1 ARG 336 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 3hldA1 ARG 336 HG3 -0.03 0.06 -0.12 -0.04 1.67 1.54 3hldA1 ARG 336 HD2 -0.03 0.02 0.12 -0.04 3.22 3.29 3hldA1 ARG 336 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 3hldA1 ARG 337 H -0.06 0.25 0.25 -0.55 8.46 8.35 3hldA1 ARG 337 HA -0.07 0.19 1.06 -0.75 4.34 4.77 3hldA1 ARG 337 HB2 -0.13 -0.05 -0.07 -0.04 1.90 1.61 3hldA1 ARG 337 HB3 -0.10 0.11 0.09 -0.04 1.80 1.86 3hldA1 ARG 337 HG2 -0.09 0.01 -0.36 -0.04 1.67 1.20 3hldA1 ARG 337 HG3 -0.08 0.12 -0.31 -0.04 1.67 1.36 3hldA1 ARG 337 HD2 -0.13 -0.04 -0.09 -0.04 3.22 2.91 3hldA1 ARG 337 HD3 -0.09 -0.01 -0.12 -0.04 3.22 2.95 3hldA1 SER 338 H -0.07 0.64 0.33 -0.55 8.46 8.82 3hldA1 SER 338 HA -0.05 0.12 0.46 -0.75 4.49 4.26 3hldA1 SER 338 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 3hldA1 SER 338 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 3hldA1 PHE 339 H 0.11 0.13 0.25 -0.55 8.34 8.28 3hldA1 PHE 339 HA -0.03 0.20 1.05 -0.75 4.62 5.08 3hldA1 PHE 339 HB2 -0.11 -0.08 -0.03 -0.04 3.15 2.89 3hldA1 PHE 339 HB3 0.17 -0.00 0.14 -0.04 3.06 3.32 3hldA1 PHE 339 HD2 0.04 0.11 -0.03 -0.04 7.28 7.36 3hldA1 PHE 339 HE2 0.17 0.02 -0.02 -0.04 7.38 7.52 3hldA1 PHE 339 HZ -0.14 -0.04 -0.13 -0.04 7.32 6.96 3hldA1 GLY 340 H -0.45 0.60 0.18 -0.55 8.43 8.22 3hldA1 GLY 340 HA2 0.03 0.22 0.76 -0.51 4.01 4.51 3hldA1 GLY 340 HA3 -0.10 0.28 0.32 -0.51 4.01 3.99 3hldA1 LEU 341 H -0.03 0.49 0.22 -0.55 8.37 8.51 3hldA1 LEU 341 HA 0.12 0.17 0.84 -0.75 4.35 4.73 3hldA1 LEU 341 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 3hldA1 LEU 341 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 3hldA1 LEU 341 HG 0.04 0.12 -0.11 -0.04 1.64 1.65 3hldA1 LEU 341 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 3hldA1 LEU 341 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78 3hldA1 GLY 342 H 0.15 0.30 0.03 -0.55 8.43 8.36 3hldA1 GLY 342 HA2 0.10 -0.04 0.26 -0.51 4.01 3.83 3hldA1 GLY 342 HA3 0.05 0.21 0.83 -0.51 4.01 4.59 3hldA1 GLY 343 H -0.48 0.19 -0.16 -0.55 8.43 7.44 3hldA1 GLY 343 HA2 -0.63 -0.00 0.29 -0.51 4.01 3.16 3hldA1 GLY 343 HA3 -0.19 0.17 0.48 -0.51 4.01 3.96 3hldA1 ILE 344 H -0.15 0.57 0.36 -0.55 8.25 8.48 3hldA1 ILE 344 HA -0.34 0.14 0.82 -0.75 4.18 4.04 3hldA1 ILE 344 HB -0.07 0.03 0.13 -0.04 1.89 1.94 3hldA1 ILE 344 HG12 0.10 0.00 -0.00 -0.04 1.49 1.55 3hldA1 ILE 344 HG13 0.34 -0.06 0.07 -0.04 1.21 1.51 3hldA1 ILE 344 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.70 3hldA1 ILE 344 HD13 0.08 0.00 -0.16 -0.04 0.88 0.76 3hldA1 ILE 345 H -0.15 0.48 0.18 -0.55 8.25 8.21 3hldA1 ILE 345 HA -0.09 0.46 1.01 -0.75 4.18 4.81 3hldA1 ILE 345 HB -0.05 -0.23 -0.12 -0.04 1.89 1.45 3hldA1 ILE 345 HG12 -0.07 0.14 -0.22 -0.04 1.49 1.29 3hldA1 ILE 345 HG13 -0.17 -0.13 -0.34 -0.04 1.21 0.53 3hldA1 ILE 345 HG23 0.01 0.04 -0.28 -0.04 0.93 0.66 3hldA1 ILE 345 HD13 -0.01 0.03 -0.59 -0.04 0.88 0.27 3hldA1 ALA 346 H -0.05 0.59 0.21 -0.55 8.40 8.59 3hldA1 ALA 346 HA -0.09 0.12 0.72 -0.75 4.34 4.34 3hldA1 ALA 346 HB3 -0.11 0.05 0.09 -0.04 1.41 1.40 3hldA1 LEU 347 H -0.05 0.64 0.30 -0.55 8.37 8.70 3hldA1 LEU 347 HA -0.02 0.13 0.75 -0.75 4.35 4.45 3hldA1 LEU 347 HB2 -0.03 -0.01 -0.17 -0.04 1.64 1.38 3hldA1 LEU 347 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.63 3hldA1 LEU 347 HG -0.03 -0.02 -0.36 -0.04 1.64 1.18 3hldA1 LEU 347 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3hldA1 LEU 347 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 3hldA1 GLU 348 H -0.05 0.24 -0.04 -0.55 8.60 8.20 3hldA1 GLU 348 HA -0.03 0.10 0.51 -0.75 4.29 4.13 3hldA1 GLU 348 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 3hldA1 GLU 348 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.95 3hldA1 GLU 348 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.21 3hldA1 GLU 348 HG3 -0.06 0.17 -0.25 -0.04 2.34 2.17 3hldA1 ASP 349 H -0.03 0.13 0.13 -0.55 8.40 8.08 3hldA1 ASP 349 HA -0.07 0.04 0.57 -0.75 4.63 4.41 3hldA1 ASP 349 HB2 -0.02 -0.09 0.11 -0.04 2.71 2.68 3hldA1 ASP 349 HB3 -0.02 0.20 0.03 -0.04 2.70 2.87 3hldA1 LEU 350 H -0.19 0.60 0.15 -0.55 8.37 8.39 3hldA1 LEU 350 HA -0.14 0.11 0.38 -0.75 4.35 3.95 3hldA1 LEU 350 HB2 -0.60 0.00 0.09 -0.04 1.64 1.09 3hldA1 LEU 350 HB3 -0.48 0.02 -0.07 -0.04 1.64 1.08 3hldA1 LEU 350 HG -0.40 0.03 0.01 -0.04 1.64 1.24 3hldA1 LEU 350 HD13 -0.32 0.02 -0.12 -0.04 0.93 0.47 3hldA1 LEU 350 HD23 -1.38 -0.01 -0.04 -0.04 0.89 -0.58 3hldA1 ASP 351 H 0.03 0.15 -0.30 -0.55 8.40 7.73 3hldA1 ASP 351 HA 0.05 0.17 0.44 -0.75 4.63 4.54 3hldA1 ASP 351 HB2 0.22 0.14 -0.12 -0.04 2.71 2.90 3hldA1 ASP 351 HB3 0.17 -0.07 -0.04 -0.04 2.70 2.73 3hldA1 GLY 352 H 0.01 0.23 -0.18 -0.55 8.43 7.94 3hldA1 GLY 352 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 3hldA1 GLY 352 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 3hldA1 GLU 353 H 0.02 0.15 0.23 -0.55 8.60 8.45 3hldA1 GLU 353 HA 0.05 0.14 0.47 -0.75 4.29 4.19 3hldA1 GLU 353 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 3hldA1 GLU 353 HB3 0.03 0.08 0.13 -0.04 1.99 2.18 3hldA1 GLU 353 HG2 0.02 -0.13 0.03 -0.04 2.34 2.21 3hldA1 GLU 353 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3hldA1 ASN 354 H 0.04 0.50 -0.14 -0.55 8.53 8.39 3hldA1 ASN 354 HA 0.05 0.21 0.50 -0.75 4.76 4.76 3hldA1 ASN 354 HB2 -0.03 0.04 0.02 -0.04 2.88 2.87 3hldA1 ASN 354 HB3 -0.09 -0.01 0.06 -0.04 2.79 2.72 3hldA1 ASN 354 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 3hldA1 ASN 354 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 3hldA1 TRP 355 H 0.09 0.15 -0.30 -0.55 7.97 7.36 3hldA1 TRP 355 HA -0.69 0.19 0.61 -0.75 4.62 3.98 3hldA1 TRP 355 HB2 -0.29 0.08 -0.42 -0.04 3.23 2.56 3hldA1 TRP 355 HB3 -0.21 -0.11 -0.10 -0.04 3.23 2.77 3hldA1 TRP 355 HD1 -0.90 0.09 -0.06 -0.04 7.22 6.31 3hldA1 TRP 355 HE1 -0.08 0.00 -0.09 -0.04 10.20 9.99 3hldA1 TRP 355 HE3 -0.06 -0.02 -0.20 -0.04 7.59 7.26 3hldA1 TRP 355 HZ2 -0.02 -0.01 -0.18 -0.04 7.44 7.20 3hldA1 TRP 355 HZ3 0.05 0.03 -0.07 -0.04 7.13 7.10 3hldA1 TRP 355 HH2 0.01 0.41 -0.17 -0.04 7.19 7.39 3hldA1 ARG 356 H -1.37 0.12 0.04 -0.55 8.46 6.70 3hldA1 ARG 356 HA -0.23 0.04 0.22 -0.75 4.34 3.62 3hldA1 ARG 356 HB2 -0.72 -0.04 0.03 -0.04 1.90 1.12 3hldA1 ARG 356 HB3 -0.25 0.07 -0.00 -0.04 1.80 1.58 3hldA1 ARG 356 HG2 -0.15 0.01 -0.06 -0.04 1.67 1.43 3hldA1 ARG 356 HG3 -1.07 -0.01 -0.00 -0.04 1.67 0.54 3hldA1 ARG 356 HD2 -0.45 0.01 -0.09 -0.04 3.22 2.65 3hldA1 ARG 356 HD3 -0.12 0.01 -0.12 -0.04 3.22 2.96 3hldA1 ARG 357 H 0.04 0.06 0.18 -0.55 8.46 8.18 3hldA1 ARG 357 HA -0.04 0.08 0.82 -0.75 4.34 4.44 3hldA1 ARG 357 HB2 0.06 -0.13 0.09 -0.04 1.90 1.88 3hldA1 ARG 357 HB3 0.02 0.06 0.10 -0.04 1.80 1.95 3hldA1 ARG 357 HG2 0.08 0.18 -0.14 -0.04 1.67 1.76 3hldA1 ARG 357 HG3 0.11 -0.04 -0.05 -0.04 1.67 1.65 3hldA1 ARG 357 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 3hldA1 ARG 357 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 3hldA1 LYS 358 H -0.02 0.04 -0.03 -0.55 8.42 7.85 3hldA1 LYS 358 HA -0.03 0.13 0.24 -0.75 4.32 3.91 3hldA1 LYS 358 HB2 -0.02 -0.15 -0.17 -0.04 1.87 1.49 3hldA1 LYS 358 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 3hldA1 LYS 358 HG2 0.01 0.04 -0.29 -0.04 1.46 1.18 3hldA1 LYS 358 HG3 -0.01 0.02 -0.21 -0.04 1.46 1.22 3hldA1 LYS 358 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3hldA1 LYS 358 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 3hldA1 LYS 358 HE2 -0.00 0.15 0.03 -0.04 2.99 3.13 3hldA1 LYS 358 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 3hldA1 GLY 359 H 0.01 0.75 0.29 -0.55 8.43 8.93 3hldA1 GLY 359 HA2 0.07 0.07 0.37 -0.51 4.01 4.01 3hldA1 GLY 359 HA3 0.06 0.06 0.68 -0.51 4.01 4.30 3hldA1 SER 360 H 0.03 0.29 -0.02 -0.55 8.46 8.21 3hldA1 SER 360 HA 0.22 0.18 0.78 -0.75 4.49 4.92 3hldA1 SER 360 HB2 0.07 0.02 0.00 -0.04 3.95 4.00 3hldA1 SER 360 HB3 0.07 -0.16 0.13 -0.04 3.93 3.92 3hldA1 LEU 361 H 0.26 0.61 0.45 -0.55 8.37 9.15 3hldA1 LEU 361 HA -0.10 0.34 0.88 -0.75 4.35 4.72 3hldA1 LEU 361 HB2 -0.51 0.07 -0.04 -0.04 1.64 1.11 3hldA1 LEU 361 HB3 -0.06 -0.08 0.12 -0.04 1.64 1.58 3hldA1 LEU 361 HG 0.07 -0.03 -0.32 -0.04 1.64 1.33 3hldA1 LEU 361 HD13 -0.28 0.02 -0.37 -0.04 0.93 0.27 3hldA1 LEU 361 HD23 -0.51 -0.01 -0.23 -0.04 0.89 0.10 3hldA1 THR 362 H -0.26 0.44 0.29 -0.55 8.28 8.20 3hldA1 THR 362 HA -0.95 0.18 0.98 -0.75 4.39 3.84 3hldA1 THR 362 HB -0.18 -0.06 -0.23 -0.04 4.32 3.80 3hldA1 THR 362 HG23 -0.16 0.01 -0.08 -0.04 1.22 0.96 3hldA1 PHE 363 H -1.92 0.49 0.37 -0.55 8.34 6.72 3hldA1 PHE 363 HA -0.31 0.10 0.23 -0.75 4.62 3.88 3hldA1 PHE 363 HB2 -0.16 0.10 0.08 -0.04 3.15 3.13 3hldA1 PHE 363 HB3 0.21 -0.01 0.18 -0.04 3.06 3.40 3hldA1 PHE 363 HD2 0.11 0.09 0.21 -0.04 7.28 7.65 3hldA1 PHE 363 HE2 0.31 -0.04 0.05 -0.04 7.38 7.65 3hldA1 PHE 363 HZ -0.20 -0.07 0.02 -0.04 7.32 7.04 3hldA1 GLY 364 H -0.20 0.26 0.25 -0.55 8.43 8.19 3hldA1 GLY 364 HA2 0.10 0.06 0.74 -0.51 4.01 4.40 3hldA1 GLY 364 HA3 -0.05 0.16 0.36 -0.51 4.01 3.97 3hldA1 GLY 365 H 0.11 0.70 0.37 -0.55 8.43 9.06 3hldA1 GLY 365 HA2 -0.10 -0.05 0.88 -0.51 4.01 4.23 3hldA1 GLY 365 HA3 -0.04 0.20 0.44 -0.51 4.01 4.10 3hldA1 GLY 366 H -0.13 -0.03 0.24 -0.55 8.43 7.97 3hldA1 GLY 366 HA2 0.00 0.06 0.43 -0.51 4.01 4.00 3hldA1 GLY 366 HA3 -0.04 0.02 0.40 -0.51 4.01 3.88 3hldA1 PRO 367 HA 0.10 0.23 0.20 -0.51 4.44 4.46 3hldA1 PRO 367 HB2 0.06 0.22 0.08 -0.04 2.28 2.61 3hldA1 PRO 367 HB3 0.11 -0.07 -0.06 -0.04 2.02 1.96 3hldA1 PRO 367 HG2 -0.01 0.26 -0.01 -0.04 2.03 2.23 3hldA1 PRO 367 HG3 0.03 -0.05 -0.05 -0.04 2.03 1.92 3hldA1 PRO 367 HD2 -0.03 0.13 -0.34 -0.04 3.68 3.40 3hldA1 PRO 367 HD3 -0.04 -0.10 -0.02 -0.04 3.65 3.44 3hldA1 ASN 368 H 0.33 0.33 -0.50 -0.55 8.53 8.14 3hldA1 ASN 368 HA -0.03 -0.05 0.32 -0.75 4.76 4.25 3hldA1 ASN 368 HB2 -0.12 0.16 0.03 -0.04 2.88 2.91 3hldA1 ASN 368 HB3 -0.40 -0.06 0.25 -0.04 2.79 2.53 3hldA1 ASN 368 HD21 -0.19 0.36 -0.02 -0.04 7.03 7.13 3hldA1 ASN 368 HD22 -0.09 0.71 -0.11 -0.04 7.74 8.22 3hldA1 ILE 369 H 0.17 0.36 -0.02 -0.55 8.25 8.21 3hldA1 ILE 369 HA 0.03 0.32 1.06 -0.75 4.18 4.84 3hldA1 ILE 369 HB -0.09 -0.19 0.21 -0.04 1.89 1.78 3hldA1 ILE 369 HG12 -1.15 -0.02 0.11 -0.04 1.49 0.39 3hldA1 ILE 369 HG13 -0.23 0.08 -0.12 -0.04 1.21 0.90 3hldA1 ILE 369 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.51 3hldA1 ILE 369 HD13 -0.48 -0.01 0.03 -0.04 0.88 0.37 3hldA1 VAL 370 H 0.21 0.57 0.37 -0.55 8.24 8.84 3hldA1 VAL 370 HA 0.14 0.22 1.08 -0.75 4.13 4.82 3hldA1 VAL 370 HB 0.22 -0.05 0.16 -0.04 2.12 2.40 3hldA1 VAL 370 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 3hldA1 VAL 370 HG23 0.12 0.00 -0.22 -0.04 0.95 0.81 3hldA1 TRP 371 H -0.16 0.60 0.38 -0.55 7.97 8.25 3hldA1 TRP 371 HA 0.27 0.31 1.20 -0.75 4.62 5.64 3hldA1 TRP 371 HB2 0.33 0.05 0.09 -0.04 3.23 3.65 3hldA1 TRP 371 HB3 0.34 -0.06 -0.05 -0.04 3.23 3.42 3hldA1 TRP 371 HD1 0.17 -0.05 -0.18 -0.04 7.22 7.12 3hldA1 TRP 371 HE1 0.33 -0.01 -0.09 -0.04 10.20 10.38 3hldA1 TRP 371 HE3 0.18 0.06 -0.42 -0.04 7.59 7.37 3hldA1 TRP 371 HZ2 0.17 0.17 -0.01 -0.04 7.44 7.73 3hldA1 TRP 371 HZ3 0.03 0.04 -0.30 -0.04 7.13 6.85 3hldA1 TRP 371 HH2 -0.04 0.07 -0.32 -0.04 7.19 6.85 3hldA1 GLN 372 H 0.50 0.57 0.41 -0.55 8.47 9.41 3hldA1 GLN 372 HA 0.20 0.30 0.83 -0.75 4.36 4.94 3hldA1 GLN 372 HB2 0.09 0.04 0.03 -0.04 2.15 2.27 3hldA1 GLN 372 HB3 0.04 0.06 -0.09 -0.04 2.02 1.98 3hldA1 GLN 372 HG2 0.18 0.01 -0.14 -0.04 2.40 2.41 3hldA1 GLN 372 HG3 0.27 -0.05 0.04 -0.04 2.39 2.62 3hldA1 GLN 372 HE21 0.38 0.00 -0.26 -0.04 6.97 7.06 3hldA1 GLN 372 HE22 0.32 -0.01 -0.18 -0.04 7.69 7.79 3hldA1 ILE 373 H 0.35 0.72 0.40 -0.55 8.25 9.17 3hldA1 ILE 373 HA 0.29 0.14 1.06 -0.75 4.18 4.92 3hldA1 ILE 373 HB 0.57 -0.01 0.14 -0.04 1.89 2.55 3hldA1 ILE 373 HG12 0.29 0.04 -0.06 -0.04 1.49 1.71 3hldA1 ILE 373 HG13 0.53 -0.10 -0.34 -0.04 1.21 1.26 3hldA1 ILE 373 HG23 0.28 0.01 -0.14 -0.04 0.93 1.05 3hldA1 ILE 373 HD13 0.19 -0.00 -0.08 -0.04 0.88 0.95 3hldA1 ASP 374 H 0.18 0.77 0.24 -0.55 8.40 9.04 3hldA1 ASP 374 HA 0.16 0.18 0.90 -0.75 4.63 5.12 3hldA1 ASP 374 HB2 0.22 0.02 -0.11 -0.04 2.71 2.80 3hldA1 ASP 374 HB3 0.19 0.06 0.18 -0.04 2.70 3.09 3hldA1 PRO 375 HA -0.05 0.10 0.40 -0.51 4.44 4.39 3hldA1 PRO 375 HB2 -0.15 0.02 0.06 -0.04 2.28 2.16 3hldA1 PRO 375 HB3 -0.21 0.09 0.07 -0.04 2.02 1.93 3hldA1 PRO 375 HG2 -0.83 0.11 0.03 -0.04 2.03 1.31 3hldA1 PRO 375 HG3 -0.50 0.05 -0.04 -0.04 2.03 1.50 3hldA1 PRO 375 HD2 0.02 0.18 0.08 -0.04 3.68 3.92 3hldA1 PRO 375 HD3 0.16 0.23 -0.20 -0.04 3.65 3.81 3hldA1 LYS 376 H 0.01 0.14 -0.15 -0.55 8.42 7.87 3hldA1 LYS 376 HA 0.00 0.13 0.46 -0.75 4.32 4.16 3hldA1 LYS 376 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 3hldA1 LYS 376 HB3 0.04 -0.06 0.07 -0.04 1.79 1.79 3hldA1 LYS 376 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 3hldA1 LYS 376 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 3hldA1 LYS 376 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3hldA1 LYS 376 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3hldA1 LYS 376 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hldA1 LYS 376 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3hldA1 ALA 377 H 0.08 0.01 -0.13 -0.55 8.40 7.82 3hldA1 ALA 377 HA 0.06 0.08 0.50 -0.75 4.34 4.22 3hldA1 ALA 377 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 3hldA1 GLY 378 H 0.02 0.30 -0.45 -0.55 8.43 7.75 3hldA1 GLY 378 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 3hldA1 GLY 378 HA3 0.00 0.02 0.59 -0.51 4.01 4.12 3hldA1 LEU 379 H 0.03 0.33 0.05 -0.55 8.37 8.23 3hldA1 LEU 379 HA 0.01 0.28 0.92 -0.75 4.35 4.82 3hldA1 LEU 379 HB2 -0.15 -0.12 -0.12 -0.04 1.64 1.20 3hldA1 LEU 379 HB3 -0.09 0.03 -0.17 -0.04 1.64 1.37 3hldA1 LEU 379 HG -0.18 0.08 -0.39 -0.04 1.64 1.11 3hldA1 LEU 379 HD13 -0.84 -0.02 -0.25 -0.04 0.93 -0.22 3hldA1 LEU 379 HD23 -0.07 0.04 -0.25 -0.04 0.89 0.57 3hldA1 CYS 380 H 0.10 0.65 0.39 -0.55 8.50 9.08 3hldA1 CYS 380 HA 0.22 0.12 0.68 -0.75 4.58 4.85 3hldA1 CYS 380 HB2 0.25 0.11 0.22 -0.04 2.97 3.51 3hldA1 CYS 380 HB3 0.19 -0.04 0.04 -0.04 2.97 3.12 3hldA1 THR 381 H 0.31 0.59 0.39 -0.55 8.28 9.02 3hldA1 THR 381 HA 0.32 0.27 1.06 -0.75 4.39 5.29 3hldA1 THR 381 HB 0.41 0.02 0.06 -0.04 4.32 4.77 3hldA1 THR 381 HG23 0.10 -0.03 -0.22 -0.04 1.22 1.03 3hldA1 LEU 382 H 0.50 0.61 0.40 -0.55 8.37 9.33 3hldA1 LEU 382 HA 0.44 0.30 1.03 -0.75 4.35 5.36 3hldA1 LEU 382 HB2 0.42 0.03 -0.18 -0.04 1.64 1.87 3hldA1 LEU 382 HB3 0.31 -0.03 0.05 -0.04 1.64 1.93 3hldA1 LEU 382 HG 0.42 0.01 -0.24 -0.04 1.64 1.79 3hldA1 LEU 382 HD13 0.47 0.02 -0.11 -0.04 0.93 1.26 3hldA1 LEU 382 HD23 0.36 -0.03 -0.09 -0.04 0.89 1.09 3hldA1 ALA 383 H 0.35 0.64 0.36 -0.55 8.40 9.20 3hldA1 ALA 383 HA 0.03 0.16 1.07 -0.75 4.34 4.84 3hldA1 ALA 383 HB3 0.42 -0.00 0.14 -0.04 1.41 1.93 3hldA1 PHE 384 H 0.05 0.81 0.37 -0.55 8.34 9.01 3hldA1 PHE 384 HA 0.13 0.09 0.93 -0.75 4.62 5.02 3hldA1 PHE 384 HB2 0.01 -0.02 0.00 -0.04 3.15 3.11 3hldA1 PHE 384 HB3 -0.05 -0.08 0.19 -0.04 3.06 3.08 3hldA1 PHE 384 HD2 0.05 -0.01 -0.20 -0.04 7.28 7.07 3hldA1 PHE 384 HE2 -0.04 -0.03 -0.15 -0.04 7.38 7.12 3hldA1 PHE 384 HZ -0.03 -0.01 -0.25 -0.04 7.32 6.99 3hldA1 PHE 385 H 0.19 0.27 0.17 -0.55 8.34 8.42 3hldA1 PHE 385 HA 0.17 0.16 0.84 -0.75 4.62 5.03 3hldA1 PHE 385 HB2 0.02 0.21 0.19 -0.04 3.15 3.53 3hldA1 PHE 385 HB3 0.06 -0.09 0.20 -0.04 3.06 3.18 3hldA1 PHE 385 HD2 0.06 0.20 0.02 -0.04 7.28 7.51 3hldA1 PHE 385 HE2 0.07 -0.03 -0.10 -0.04 7.38 7.28 3hldA1 PHE 385 HZ 0.10 -0.04 -0.09 -0.04 7.32 7.25 3hldA1 GLN 386 H 0.27 0.21 0.02 -0.55 8.47 8.42 3hldA1 GLN 386 HA 0.19 0.12 0.64 -0.75 4.36 4.55 3hldA1 GLN 386 HB2 0.20 0.06 0.17 -0.04 2.15 2.54 3hldA1 GLN 386 HB3 0.24 -0.04 0.21 -0.04 2.02 2.40 3hldA1 GLN 386 HG2 0.34 0.02 -0.41 -0.04 2.40 2.31 3hldA1 GLN 386 HG3 0.27 0.03 -0.03 -0.04 2.39 2.62 3hldA1 GLN 386 HE21 0.12 0.27 0.14 -0.04 6.97 7.46 3hldA1 GLN 386 HE22 0.14 0.48 0.26 -0.04 7.69 8.53 3hldA1 LEU 387 H 0.14 0.56 -0.01 -0.55 8.37 8.51 3hldA1 LEU 387 HA 0.09 0.28 0.96 -0.75 4.35 4.92 3hldA1 LEU 387 HB2 0.11 -0.03 -0.07 -0.04 1.64 1.61 3hldA1 LEU 387 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 3hldA1 LEU 387 HG -0.08 0.04 -0.30 -0.04 1.64 1.26 3hldA1 LEU 387 HD13 0.00 0.04 -0.19 -0.04 0.93 0.74 3hldA1 LEU 387 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 3hldA1 GLU 388 H 0.06 0.63 0.36 -0.55 8.60 9.11 3hldA1 GLU 388 HA 0.02 0.17 0.67 -0.75 4.29 4.39 3hldA1 GLU 388 HB2 0.18 0.02 0.08 -0.04 2.09 2.33 3hldA1 GLU 388 HB3 0.12 -0.03 0.10 -0.04 1.99 2.14 3hldA1 GLU 388 HG2 0.09 0.09 -0.30 -0.04 2.34 2.18 3hldA1 GLU 388 HG3 0.12 -0.01 -0.14 -0.04 2.34 2.27 3hldA1 PRO 389 HA 0.05 -0.08 0.42 -0.51 4.44 4.31 3hldA1 PRO 389 HB2 0.02 0.22 0.04 -0.04 2.28 2.52 3hldA1 PRO 389 HB3 0.05 -0.06 0.13 -0.04 2.02 2.10 3hldA1 PRO 389 HG2 -0.09 0.12 0.05 -0.04 2.03 2.06 3hldA1 PRO 389 HG3 -0.07 0.01 0.10 -0.04 2.03 2.03 3hldA1 PRO 389 HD2 -0.23 0.08 0.26 -0.04 3.68 3.75 3hldA1 PRO 389 HD3 -0.57 0.12 0.36 -0.04 3.65 3.52 3hldA1 TRP 390 H 0.20 -0.03 0.22 -0.55 7.97 7.82 3hldA1 TRP 390 HA -0.11 0.04 0.66 -0.75 4.62 4.46 3hldA1 TRP 390 HB2 -0.10 -0.08 0.29 -0.04 3.23 3.30 3hldA1 TRP 390 HB3 -0.10 -0.02 0.15 -0.04 3.23 3.22 3hldA1 TRP 390 HD1 -0.15 0.06 -0.10 -0.04 7.22 6.99 3hldA1 TRP 390 HE1 -0.21 0.45 0.02 -0.04 10.20 10.41 3hldA1 TRP 390 HE3 -0.10 -0.03 0.06 -0.04 7.59 7.47 3hldA1 TRP 390 HZ2 -0.20 0.12 -0.05 -0.04 7.44 7.27 3hldA1 TRP 390 HZ3 -0.11 0.15 0.01 -0.04 7.13 7.14 3hldA1 TRP 390 HH2 -0.18 0.03 -0.08 -0.04 7.19 6.92 3hldA1 ASN 391 H -1.46 0.05 0.19 -0.55 8.53 6.76 3hldA1 ASN 391 HA -0.90 -0.02 0.27 -0.75 4.76 3.36 3hldA1 ASN 391 HB2 -0.95 0.05 -0.17 -0.04 2.88 1.76 3hldA1 ASN 391 HB3 -0.30 0.20 -0.10 -0.04 2.79 2.55 3hldA1 ASN 391 HD21 -0.09 0.07 -0.03 -0.04 7.03 6.93 3hldA1 ASN 391 HD22 -0.08 0.05 -0.17 -0.04 7.74 7.49 3hldA1 ASP 392 H -0.43 0.03 -0.07 -0.55 8.40 7.39 3hldA1 ASP 392 HA -0.21 0.21 0.58 -0.75 4.63 4.46 3hldA1 ASP 392 HB2 -0.23 0.30 0.01 -0.04 2.71 2.76 3hldA1 ASP 392 HB3 -0.32 -0.16 0.11 -0.04 2.70 2.28 3hldA1 PRO 393 HA -0.17 0.09 0.30 -0.51 4.44 4.14 3hldA1 PRO 393 HB2 -0.11 0.00 0.03 -0.04 2.28 2.16 3hldA1 PRO 393 HB3 -0.11 0.04 0.05 -0.04 2.02 1.96 3hldA1 PRO 393 HG2 -0.09 0.04 0.09 -0.04 2.03 2.03 3hldA1 PRO 393 HG3 -0.11 0.10 0.08 -0.04 2.03 2.07 3hldA1 PRO 393 HD2 -0.13 0.07 0.24 -0.04 3.68 3.82 3hldA1 PRO 393 HD3 -0.15 0.41 0.32 -0.04 3.65 4.19 3hldA1 VAL 394 H -0.16 0.20 -0.14 -0.55 8.24 7.58 3hldA1 VAL 394 HA -0.15 0.07 0.43 -0.75 4.13 3.72 3hldA1 VAL 394 HB -0.15 0.03 0.04 -0.04 2.12 1.99 3hldA1 VAL 394 HG13 -0.14 0.01 -0.23 -0.04 0.97 0.57 3hldA1 VAL 394 HG23 -0.10 0.02 0.02 -0.04 0.95 0.85 3hldA1 CYS 395 H -0.32 0.13 -0.26 -0.55 8.50 7.51 3hldA1 CYS 395 HA -0.52 0.04 0.34 -0.75 4.58 3.69 3hldA1 CYS 395 HB2 -0.55 0.05 0.10 -0.04 2.97 2.52 3hldA1 CYS 395 HB3 -1.17 0.04 0.03 -0.04 2.97 1.84 3hldA1 ARG 396 H -0.29 0.58 -0.22 -0.55 8.46 7.99 3hldA1 ARG 396 HA -0.18 0.01 0.30 -0.75 4.34 3.71 3hldA1 ARG 396 HB2 -0.29 -0.01 -0.11 -0.04 1.90 1.45 3hldA1 ARG 396 HB3 -0.19 0.06 -0.00 -0.04 1.80 1.63 3hldA1 ARG 396 HG2 -0.10 -0.02 -0.36 -0.04 1.67 1.15 3hldA1 ARG 396 HG3 -0.11 -0.10 -0.18 -0.04 1.67 1.24 3hldA1 ARG 396 HD2 -0.18 -0.00 -0.19 -0.04 3.22 2.81 3hldA1 ARG 396 HD3 -0.12 -0.04 -0.13 -0.04 3.22 2.89 3hldA1 ASP 397 H -0.16 0.64 -0.12 -0.55 8.40 8.21 3hldA1 ASP 397 HA -0.12 0.02 0.47 -0.75 4.63 4.24 3hldA1 ASP 397 HB2 -0.12 0.03 0.10 -0.04 2.71 2.68 3hldA1 ASP 397 HB3 -0.14 0.11 0.16 -0.04 2.70 2.79 3hldA1 LEU 398 H -0.17 0.60 -0.17 -0.55 8.37 8.09 3hldA1 LEU 398 HA -0.21 -0.01 0.34 -0.75 4.35 3.72 3hldA1 LEU 398 HB2 -0.15 0.12 0.09 -0.04 1.64 1.67 3hldA1 LEU 398 HB3 -0.80 -0.07 -0.10 -0.04 1.64 0.63 3hldA1 LEU 398 HG -0.30 0.10 -0.01 -0.04 1.64 1.39 3hldA1 LEU 398 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.36 3hldA1 LEU 398 HD23 -0.72 -0.01 -0.17 -0.04 0.89 -0.05 3hldA1 THR 399 H 0.04 0.63 -0.21 -0.55 8.28 8.20 3hldA1 THR 399 HA 0.49 -0.04 0.41 -0.75 4.39 4.50 3hldA1 THR 399 HB 0.08 0.13 0.14 -0.04 4.32 4.63 3hldA1 THR 399 HG23 0.28 -0.03 -0.07 -0.04 1.22 1.36 3hldA1 ARG 400 H -0.05 0.58 -0.19 -0.55 8.46 8.25 3hldA1 ARG 400 HA -0.31 -0.01 0.48 -0.75 4.34 3.74 3hldA1 ARG 400 HB2 -0.27 0.14 0.19 -0.04 1.90 1.91 3hldA1 ARG 400 HB3 -0.75 -0.08 -0.01 -0.04 1.80 0.92 3hldA1 ARG 400 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.60 3hldA1 ARG 400 HG3 -0.04 0.10 0.10 -0.04 1.67 1.78 3hldA1 ARG 400 HD2 0.01 0.13 -0.02 -0.04 3.22 3.31 3hldA1 ARG 400 HD3 -0.10 -0.05 -0.10 -0.04 3.22 2.93 3hldA1 THR 401 H -0.14 0.58 -0.12 -0.55 8.28 8.05 3hldA1 THR 401 HA -0.19 -0.01 0.38 -0.75 4.39 3.81 3hldA1 THR 401 HB 0.05 0.10 0.11 -0.04 4.32 4.54 3hldA1 THR 401 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 3hldA1 PHE 402 H 0.31 0.61 -0.19 -0.55 8.34 8.52 3hldA1 PHE 402 HA 0.15 -0.03 0.38 -0.75 4.62 4.36 3hldA1 PHE 402 HB2 0.30 -0.02 0.04 -0.04 3.15 3.43 3hldA1 PHE 402 HB3 0.26 0.14 0.18 -0.04 3.06 3.60 3hldA1 PHE 402 HD2 0.18 0.01 -0.04 -0.04 7.28 7.39 3hldA1 PHE 402 HE2 0.21 -0.04 -0.23 -0.04 7.38 7.28 3hldA1 PHE 402 HZ 0.20 0.17 -0.14 -0.04 7.32 7.51 3hldA1 GLU 403 H -0.05 0.67 -0.10 -0.55 8.60 8.57 3hldA1 GLU 403 HA -0.39 -0.04 0.26 -0.75 4.29 3.37 3hldA1 GLU 403 HB2 0.02 0.13 0.11 -0.04 2.09 2.31 3hldA1 GLU 403 HB3 0.42 -0.10 -0.07 -0.04 1.99 2.21 3hldA1 GLU 403 HG2 -0.04 -0.08 -0.06 -0.04 2.34 2.12 3hldA1 GLU 403 HG3 0.14 0.20 0.03 -0.04 2.34 2.67 3hldA1 HIS 404 H -0.30 0.74 -0.13 -0.55 8.41 8.17 3hldA1 HIS 404 HA -0.33 0.05 0.42 -0.75 4.63 4.01 3hldA1 HIS 404 HB2 -0.23 0.06 0.11 -0.04 3.26 3.16 3hldA1 HIS 404 HB3 -0.23 -0.05 -0.02 -0.04 3.20 2.85 3hldA1 HIS 404 HD2 -2.03 -0.12 -0.08 -0.04 6.97 4.69 3hldA1 HIS 404 HE1 -0.47 -0.02 -0.07 -0.04 7.75 7.14 3hldA1 ALA 405 H 0.01 0.65 -0.19 -0.55 8.40 8.33 3hldA1 ALA 405 HA -0.00 -0.03 0.41 -0.75 4.34 3.96 3hldA1 ALA 405 HB3 0.05 0.00 -0.08 -0.04 1.41 1.34 3hldA1 ILE 406 H -0.04 0.58 -0.11 -0.55 8.25 8.13 3hldA1 ILE 406 HA 0.03 -0.01 0.33 -0.75 4.18 3.78 3hldA1 ILE 406 HB -0.13 0.09 0.07 -0.04 1.89 1.88 3hldA1 ILE 406 HG12 -0.08 0.14 -0.03 -0.04 1.49 1.48 3hldA1 ILE 406 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 3hldA1 ILE 406 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.57 3hldA1 ILE 406 HD13 -0.35 -0.02 -0.09 -0.04 0.88 0.37 3hldA1 TYR 407 H 0.26 0.69 -0.10 -0.55 8.29 8.59 3hldA1 TYR 407 HA 0.06 -0.07 0.34 -0.75 4.56 4.14 3hldA1 TYR 407 HB2 0.08 0.16 0.17 -0.04 3.06 3.43 3hldA1 TYR 407 HB3 0.08 0.12 -0.15 -0.04 2.98 2.99 3hldA1 TYR 407 HD2 0.12 0.21 -0.10 -0.04 7.15 7.33 3hldA1 TYR 407 HE2 0.12 -0.04 -0.17 -0.04 6.85 6.72 3hldA1 ALA 408 H 0.05 0.43 -0.29 -0.55 8.40 8.04 3hldA1 ALA 408 HA 0.01 0.04 0.39 -0.75 4.34 4.02 3hldA1 ALA 408 HB3 -0.04 -0.01 0.16 -0.04 1.41 1.48 3hldA1 GLN 409 H -0.19 0.36 -0.21 -0.55 8.47 7.89 3hldA1 GLN 409 HA -0.27 0.12 0.52 -0.75 4.36 3.97 3hldA1 GLN 409 HB2 -0.99 0.05 0.08 -0.04 2.15 1.26 3hldA1 GLN 409 HB3 -1.11 -0.04 0.06 -0.04 2.02 0.89 3hldA1 GLN 409 HG2 -0.22 0.03 -0.03 -0.04 2.40 2.14 3hldA1 GLN 409 HG3 -0.22 0.08 0.09 -0.04 2.39 2.30 3hldA1 GLN 409 HE21 -0.07 -0.05 0.03 -0.04 6.97 6.83 3hldA1 GLN 409 HE22 -0.32 0.11 0.04 -0.04 7.69 7.49 3hldA1 TYR 410 H -0.10 0.30 -0.06 -0.55 8.29 7.88 3hldA1 TYR 410 HA -0.03 0.20 0.93 -0.75 4.56 4.90 3hldA1 TYR 410 HB2 -0.10 0.08 -0.05 -0.04 3.06 2.95 3hldA1 TYR 410 HB3 -0.06 -0.10 0.01 -0.04 2.98 2.80 3hldA1 TYR 410 HD2 -0.08 0.04 -0.04 -0.04 7.15 7.03 3hldA1 TYR 410 HE2 -0.08 -0.04 -0.04 -0.04 6.85 6.64 3hldA1 GLN 411 H -0.02 0.31 0.07 -0.55 8.47 8.29 3hldA1 GLN 411 HA -0.11 0.02 0.46 -0.75 4.36 3.97 3hldA1 GLN 411 HB2 0.02 -0.12 0.08 -0.04 2.15 2.09 3hldA1 GLN 411 HB3 -0.04 -0.07 0.16 -0.04 2.02 2.01 3hldA1 GLN 411 HG2 0.04 0.12 0.05 -0.04 2.40 2.57 3hldA1 GLN 411 HG3 0.05 -0.05 -0.34 -0.04 2.39 2.01 3hldA1 GLN 411 HE21 0.10 0.04 0.09 -0.04 6.97 7.17 3hldA1 GLN 411 HE22 0.06 0.04 0.02 -0.04 7.69 7.78 3hldA1 GLN 412 H -0.00 0.37 0.19 -0.55 8.47 8.49 3hldA1 GLN 412 HA 0.02 0.18 0.63 -0.75 4.36 4.44 3hldA1 GLN 412 HB2 0.02 0.12 -0.30 -0.04 2.15 1.95 3hldA1 GLN 412 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3hldA1 GLN 412 HG2 0.01 -0.03 0.05 -0.04 2.40 2.40 3hldA1 GLN 412 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 3hldA1 GLN 412 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 3hldA1 GLN 412 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68