============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 26 1.000 10.606 -19.729 -20.707 -99.200 -91.000 PHE 41 1.000 9.689 -23.964 -21.241 -99.200 -91.000 PHE 42 1.000 3.205 -25.602 -25.624 -99.200 -91.000 HIS 47 0.900 11.447 -33.077 -25.510 -99.200 -91.000 PHE 96 1.000 -6.791 -24.296 -16.019 -99.200 -91.000 PHE 111 1.000 -7.653 -30.278 -33.751 -99.200 -91.000 PHE 113 1.000 -3.868 -38.821 -33.423 -99.200 -91.000 HIS 114 0.900 0.539 -38.107 -29.075 -99.200 -91.000 PHE 119 1.000 6.696 -34.900 -21.917 -99.200 -91.000 TRP 121 1.040 5.125 -29.702 -24.750 -99.200 -91.000 TRP6 121 1.020 5.968 -30.210 -22.605 -99.200 -91.000 PHE 123 1.000 5.264 -33.232 -34.049 -99.200 -91.000 TYR 129 0.840 11.016 -23.539 -40.978 -99.200 -91.000 TRP 134 1.040 -1.561 -20.931 -42.243 -99.200 -91.000 TRP6 134 1.020 -2.764 -19.068 -43.049 -99.200 -91.000 HIS 161 0.900 -5.657 -35.137 -32.375 -99.200 -91.000 HIS 171 0.900 -20.505 -30.717 -42.196 -99.200 -91.000 TYR 174 0.840 -10.653 -30.232 -38.455 -99.200 -91.000 TYR 175 0.840 -6.562 -27.842 -43.871 -99.200 -91.000 TYR 179 0.840 8.700 -38.579 -35.981 -99.200 -91.000 PHE 202 1.000 -3.242 -34.252 -49.209 -99.200 -91.000 TRP 209 1.040 2.741 -49.308 -41.303 -99.200 -91.000 TRP6 209 1.020 1.253 -50.568 -39.975 -99.200 -91.000 TRP 216 1.040 9.639 -51.443 -40.570 -99.200 -91.000 TRP6 216 1.020 10.557 -52.575 -38.715 -99.200 -91.000 PHE 239 1.000 14.776 -34.726 -29.987 -99.200 -91.000 PHE 252 1.000 17.864 -41.698 -21.838 -99.200 -91.000 TYR 259 0.840 9.996 -44.068 -31.499 -99.200 -91.000 HIS 270 0.900 -10.041 -50.953 -33.507 -99.200 -91.000 PHE 274 1.000 -7.742 -41.044 -46.787 -99.200 -91.000 PHE 281 1.000 8.457 -37.997 -45.948 -99.200 -91.000 TRP 297 1.040 -0.856 -54.738 -52.882 -99.200 -91.000 TRP6 297 1.020 -1.025 -56.993 -52.207 -99.200 -91.000 TRP 300 1.040 -9.818 -51.795 -51.563 -99.200 -91.000 TRP6 300 1.020 -11.616 -50.740 -52.666 -99.200 -91.000 TYR 307 0.840 8.470 -37.434 -54.936 -99.200 -91.000 HIS 313 0.900 11.371 -45.843 -37.241 -99.200 -91.000 PHE 322 1.000 9.815 -31.730 -39.522 -99.200 -91.000 HIS 338 0.900 -11.068 -23.654 -48.111 -99.200 -91.000 HIS 339 0.900 -11.011 -23.163 -56.570 -99.200 -91.000 HIS 340 0.900 -7.202 -26.888 -58.497 -99.200 -91.000 HIS 341 0.900 -2.442 -20.244 -56.627 -99.200 -91.000 HIS 342 0.900 -2.873 -23.262 -63.615 -99.200 -91.000 HIS 343 0.900 4.473 -25.630 -61.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2roqA4 MET 1 HA -0.00 -0.02 0.12 -0.75 4.52 3.86 2roqA4 MET 1 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.12 2roqA4 MET 1 HB3 -0.00 -0.02 0.14 -0.04 2.03 2.11 2roqA4 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.62 2roqA4 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 2roqA4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2roqA4 LEU 2 H -0.00 0.21 0.11 -0.55 8.37 8.13 2roqA4 LEU 2 HA -0.00 0.17 0.93 -0.75 4.35 4.69 2roqA4 LEU 2 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 2roqA4 LEU 2 HB3 -0.00 0.08 0.07 -0.04 1.64 1.74 2roqA4 LEU 2 HG -0.00 -0.00 -0.17 -0.04 1.64 1.42 2roqA4 LEU 2 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2roqA4 LEU 2 HD23 -0.00 0.00 0.05 -0.04 0.89 0.89 2roqA4 PRO 3 HA -0.01 0.06 0.43 -0.51 4.44 4.41 2roqA4 PRO 3 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 2roqA4 PRO 3 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2roqA4 PRO 3 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2roqA4 PRO 3 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 2roqA4 PRO 3 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2roqA4 PRO 3 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 2roqA4 GLU 4 H -0.01 0.15 0.19 -0.55 8.60 8.39 2roqA4 GLU 4 HA -0.01 0.22 0.90 -0.75 4.29 4.65 2roqA4 GLU 4 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 2roqA4 GLU 4 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.86 2roqA4 GLU 4 HG2 -0.01 0.16 -0.32 -0.04 2.34 2.13 2roqA4 GLU 4 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.25 2roqA4 LEU 5 H -0.01 0.21 -0.00 -0.55 8.37 8.02 2roqA4 LEU 5 HA -0.01 0.19 0.78 -0.75 4.35 4.55 2roqA4 LEU 5 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.73 2roqA4 LEU 5 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 2roqA4 LEU 5 HG -0.01 -0.04 -0.45 -0.04 1.64 1.10 2roqA4 LEU 5 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2roqA4 LEU 5 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 2roqA4 LYS 6 H -0.01 0.17 -0.10 -0.55 8.42 7.92 2roqA4 LYS 6 HA -0.02 0.09 0.45 -0.75 4.32 4.09 2roqA4 LYS 6 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 2roqA4 LYS 6 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 2roqA4 LYS 6 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2roqA4 LYS 6 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2roqA4 LYS 6 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2roqA4 LYS 6 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2roqA4 LYS 6 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2roqA4 LYS 6 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2roqA4 ALA 7 H -0.02 0.22 0.05 -0.55 8.40 8.10 2roqA4 ALA 7 HA -0.03 0.10 0.54 -0.75 4.34 4.20 2roqA4 ALA 7 HB3 -0.03 0.04 -0.13 -0.04 1.41 1.25 2roqA4 GLN 8 H -0.03 0.20 0.07 -0.55 8.47 8.16 2roqA4 GLN 8 HA -0.02 0.10 0.53 -0.75 4.36 4.21 2roqA4 GLN 8 HB2 -0.03 0.07 0.10 -0.04 2.15 2.24 2roqA4 GLN 8 HB3 -0.03 0.02 0.01 -0.04 2.02 1.99 2roqA4 GLN 8 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 2roqA4 GLN 8 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2roqA4 GLN 8 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.88 2roqA4 GLN 8 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2roqA4 ALA 9 H -0.03 0.16 0.05 -0.55 8.40 8.03 2roqA4 ALA 9 HA -0.03 0.28 0.78 -0.75 4.34 4.62 2roqA4 ALA 9 HB3 -0.03 -0.03 -0.16 -0.04 1.41 1.15 2roqA4 PRO 10 HA -0.04 0.10 0.34 -0.51 4.44 4.33 2roqA4 PRO 10 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 2roqA4 PRO 10 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2roqA4 PRO 10 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.96 2roqA4 PRO 10 HG3 -0.02 0.09 0.04 -0.04 2.03 2.09 2roqA4 PRO 10 HD2 -0.03 0.09 0.16 -0.04 3.68 3.87 2roqA4 PRO 10 HD3 -0.03 0.21 0.12 -0.04 3.65 3.92 2roqA4 GLY 11 H -0.04 0.06 -0.62 -0.55 8.43 7.28 2roqA4 GLY 11 HA2 -0.06 0.15 0.83 -0.51 4.01 4.43 2roqA4 GLY 11 HA3 -0.05 0.06 0.29 -0.51 4.01 3.80 2roqA4 ARG 12 H -0.04 0.23 0.08 -0.55 8.46 8.18 2roqA4 ARG 12 HA -0.06 -0.13 0.66 -0.75 4.34 4.06 2roqA4 ARG 12 HB2 -0.04 0.04 0.22 -0.04 1.90 2.09 2roqA4 ARG 12 HB3 -0.04 0.15 0.10 -0.04 1.80 1.97 2roqA4 ARG 12 HG2 -0.04 0.08 0.01 -0.04 1.67 1.68 2roqA4 ARG 12 HG3 -0.05 -0.17 0.03 -0.04 1.67 1.44 2roqA4 ARG 12 HD2 -0.04 -0.07 0.10 -0.04 3.22 3.16 2roqA4 ARG 12 HD3 -0.04 0.06 0.06 -0.04 3.22 3.27 2roqA4 ALA 13 H -0.06 0.06 0.12 -0.55 8.40 7.98 2roqA4 ALA 13 HA -0.04 0.14 0.39 -0.75 4.34 4.08 2roqA4 ALA 13 HB3 -0.04 -0.03 -0.02 -0.04 1.41 1.28 2roqA4 PRO 14 HA -0.06 0.03 0.39 -0.51 4.44 4.29 2roqA4 PRO 14 HB2 -0.04 0.12 -0.04 -0.04 2.28 2.28 2roqA4 PRO 14 HB3 -0.06 0.00 -0.00 -0.04 2.02 1.92 2roqA4 PRO 14 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.98 2roqA4 PRO 14 HG3 -0.04 0.08 0.01 -0.04 2.03 2.04 2roqA4 PRO 14 HD2 -0.04 0.13 0.11 -0.04 3.68 3.85 2roqA4 PRO 14 HD3 -0.05 0.17 0.08 -0.04 3.65 3.81 2roqA4 LYS 15 H -0.04 0.10 0.06 -0.55 8.42 7.98 2roqA4 LYS 15 HA -0.03 0.30 0.87 -0.75 4.32 4.71 2roqA4 LYS 15 HB2 -0.03 -0.22 0.02 -0.04 1.87 1.60 2roqA4 LYS 15 HB3 -0.02 0.00 0.15 -0.04 1.79 1.87 2roqA4 LYS 15 HG2 -0.03 0.12 -0.40 -0.04 1.46 1.10 2roqA4 LYS 15 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2roqA4 LYS 15 HD2 -0.03 0.19 -0.04 -0.04 1.69 1.77 2roqA4 LYS 15 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 2roqA4 LYS 15 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.89 2roqA4 LYS 15 HE3 -0.03 -0.19 -0.14 -0.04 2.99 2.59 2roqA4 ALA 16 H -0.02 0.20 0.13 -0.55 8.40 8.16 2roqA4 ALA 16 HA -0.02 0.23 0.80 -0.75 4.34 4.60 2roqA4 ALA 16 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2roqA4 GLY 17 H -0.02 -0.07 -0.16 -0.55 8.43 7.63 2roqA4 GLY 17 HA2 -0.01 0.34 0.82 -0.51 4.01 4.65 2roqA4 GLY 17 HA3 -0.01 0.04 0.43 -0.51 4.01 3.95 2roqA4 SER 18 H -0.01 0.27 0.17 -0.55 8.46 8.35 2roqA4 SER 18 HA -0.01 0.16 0.46 -0.75 4.49 4.34 2roqA4 SER 18 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2roqA4 SER 18 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 2roqA4 GLU 19 H -0.02 0.00 -0.56 -0.55 8.60 7.47 2roqA4 GLU 19 HA -0.05 0.16 0.54 -0.75 4.29 4.18 2roqA4 GLU 19 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 2roqA4 GLU 19 HB3 -0.05 -0.19 0.02 -0.04 1.99 1.73 2roqA4 GLU 19 HG2 -0.06 0.02 0.07 -0.04 2.34 2.33 2roqA4 GLU 19 HG3 -0.08 -0.02 0.09 -0.04 2.34 2.29 2roqA4 THR 20 H -0.02 0.46 -0.49 -0.55 8.28 7.68 2roqA4 THR 20 HA -0.03 0.11 0.61 -0.75 4.39 4.33 2roqA4 THR 20 HB -0.01 0.09 -0.00 -0.04 4.32 4.35 2roqA4 THR 20 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 2roqA4 ILE 21 H -0.01 0.25 -0.08 -0.55 8.25 7.87 2roqA4 ILE 21 HA 0.01 0.09 0.33 -0.75 4.18 3.87 2roqA4 ILE 21 HB 0.02 0.03 -0.03 -0.04 1.89 1.87 2roqA4 ILE 21 HG12 0.00 -0.03 0.12 -0.04 1.49 1.53 2roqA4 ILE 21 HG13 -0.00 -0.16 0.06 -0.04 1.21 1.07 2roqA4 ILE 21 HG23 0.01 0.05 0.04 -0.04 0.93 0.98 2roqA4 ILE 21 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 2roqA4 ILE 22 H -0.01 0.17 -0.50 -0.55 8.25 7.36 2roqA4 ILE 22 HA 0.08 0.12 0.51 -0.75 4.18 4.14 2roqA4 ILE 22 HB -0.18 -0.04 -0.07 -0.04 1.89 1.56 2roqA4 ILE 22 HG12 -0.04 0.31 0.14 -0.04 1.49 1.86 2roqA4 ILE 22 HG13 -0.07 -0.13 -0.08 -0.04 1.21 0.90 2roqA4 ILE 22 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2roqA4 ILE 22 HD13 -0.12 0.03 0.02 -0.04 0.88 0.77 2roqA4 ALA 23 H -0.07 0.35 -0.15 -0.55 8.40 7.99 2roqA4 ALA 23 HA -0.18 -0.01 0.39 -0.75 4.34 3.79 2roqA4 ALA 23 HB3 -0.08 0.02 0.17 -0.04 1.41 1.48 2roqA4 ALA 24 H -0.00 0.74 -0.10 -0.55 8.40 8.49 2roqA4 ALA 24 HA 0.01 0.05 0.43 -0.75 4.34 4.07 2roqA4 ALA 24 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2roqA4 ALA 25 H 0.07 0.30 -0.45 -0.55 8.40 7.77 2roqA4 ALA 25 HA 0.05 0.04 0.36 -0.75 4.34 4.04 2roqA4 ALA 25 HB3 0.11 0.01 0.15 -0.04 1.41 1.65 2roqA4 PHE 26 H 0.28 0.49 -0.37 -0.55 8.34 8.18 2roqA4 PHE 26 HA -0.15 0.02 0.52 -0.75 4.62 4.25 2roqA4 PHE 26 HB2 -0.14 0.21 0.15 -0.04 3.15 3.32 2roqA4 PHE 26 HB3 -0.20 -0.03 -0.07 -0.04 3.06 2.72 2roqA4 PHE 26 HD2 -0.29 0.12 -0.07 -0.04 7.28 7.00 2roqA4 PHE 26 HE2 -0.45 -0.06 -0.12 -0.04 7.38 6.71 2roqA4 PHE 26 HZ -0.28 -0.11 -0.08 -0.04 7.32 6.80 2roqA4 SER 27 H 0.09 0.56 0.01 -0.55 8.46 8.57 2roqA4 SER 27 HA 0.02 0.07 0.46 -0.75 4.49 4.29 2roqA4 SER 27 HB2 0.01 -0.23 0.19 -0.04 3.95 3.88 2roqA4 SER 27 HB3 0.02 0.25 0.26 -0.04 3.93 4.42 2roqA4 SER 28 H 0.03 0.15 -0.78 -0.55 8.46 7.31 2roqA4 SER 28 HA 0.01 0.12 0.76 -0.75 4.49 4.62 2roqA4 SER 28 HB2 0.02 0.05 0.12 -0.04 3.95 4.09 2roqA4 SER 28 HB3 0.01 -0.05 -0.00 -0.04 3.93 3.85 2roqA4 LEU 29 H -0.01 0.20 -0.10 -0.55 8.37 7.91 2roqA4 LEU 29 HA -0.00 0.20 0.85 -0.75 4.35 4.65 2roqA4 LEU 29 HB2 -0.06 -0.02 0.18 -0.04 1.64 1.70 2roqA4 LEU 29 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 2roqA4 LEU 29 HG -0.01 0.11 0.03 -0.04 1.64 1.73 2roqA4 LEU 29 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2roqA4 LEU 29 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2roqA4 LEU 30 H -0.05 0.48 0.22 -0.55 8.37 8.47 2roqA4 LEU 30 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2roqA4 LEU 30 HB2 -0.02 0.04 0.03 -0.04 1.64 1.66 2roqA4 LEU 30 HB3 -0.01 0.14 0.08 -0.04 1.64 1.81 2roqA4 LEU 30 HG -0.22 -0.10 0.13 -0.04 1.64 1.41 2roqA4 LEU 30 HD13 -0.08 -0.06 -0.13 -0.04 0.93 0.62 2roqA4 LEU 30 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 2roqA4 GLY 31 H -0.00 -0.10 -0.89 -0.55 8.43 6.90 2roqA4 GLY 31 HA2 0.01 0.02 0.11 -0.51 4.01 3.64 2roqA4 GLY 31 HA3 0.01 0.15 0.71 -0.51 4.01 4.37 2roqA4 CYS 32 H 0.01 0.13 -0.03 -0.55 8.50 8.06 2roqA4 CYS 32 HA 0.00 0.04 0.47 -0.75 4.58 4.34 2roqA4 CYS 32 HB2 0.00 0.24 0.20 -0.04 2.97 3.38 2roqA4 CYS 32 HB3 0.00 -0.18 0.20 -0.04 2.97 2.94 2roqA4 ASP 33 H -0.00 0.13 0.13 -0.55 8.40 8.11 2roqA4 ASP 33 HA -0.01 -0.01 0.29 -0.75 4.63 4.15 2roqA4 ASP 33 HB2 0.00 0.22 0.11 -0.04 2.71 3.00 2roqA4 ASP 33 HB3 -0.00 -0.07 0.12 -0.04 2.70 2.71 2roqA4 VAL 34 H -0.00 0.03 -0.56 -0.55 8.24 7.16 2roqA4 VAL 34 HA -0.02 0.14 0.87 -0.75 4.13 4.36 2roqA4 VAL 34 HB 0.03 -0.07 -0.11 -0.04 2.12 1.93 2roqA4 VAL 34 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.80 2roqA4 VAL 34 HG23 0.01 0.05 -0.38 -0.04 0.95 0.59 2roqA4 GLN 35 H -0.04 0.20 -0.05 -0.55 8.47 8.03 2roqA4 GLN 35 HA -0.05 0.19 0.66 -0.75 4.36 4.41 2roqA4 GLN 35 HB2 -0.03 0.02 -0.28 -0.04 2.15 1.83 2roqA4 GLN 35 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 2roqA4 GLN 35 HG2 -0.03 -0.03 0.10 -0.04 2.40 2.39 2roqA4 GLN 35 HG3 -0.04 0.02 0.07 -0.04 2.39 2.41 2roqA4 GLN 35 HE21 -0.02 0.05 -0.06 -0.04 6.97 6.90 2roqA4 GLN 35 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 2roqA4 ASP 36 H -0.10 0.16 0.03 -0.55 8.40 7.94 2roqA4 ASP 36 HA -0.07 0.17 0.95 -0.75 4.63 4.92 2roqA4 ASP 36 HB2 -0.10 -0.03 -0.08 -0.04 2.71 2.46 2roqA4 ASP 36 HB3 -0.08 -0.09 -0.07 -0.04 2.70 2.42 2roqA4 ALA 37 H -0.09 0.39 0.02 -0.55 8.40 8.17 2roqA4 ALA 37 HA -0.16 0.13 0.93 -0.75 4.34 4.49 2roqA4 ALA 37 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.31 2roqA4 ASP 38 H -0.10 -0.01 -0.02 -0.55 8.40 7.72 2roqA4 ASP 38 HA -0.09 0.15 0.91 -0.75 4.63 4.84 2roqA4 ASP 38 HB2 -0.06 0.37 0.21 -0.04 2.71 3.18 2roqA4 ASP 38 HB3 -0.06 -0.08 0.16 -0.04 2.70 2.68 2roqA4 ALA 39 H -0.17 0.01 -0.32 -0.55 8.40 7.37 2roqA4 ALA 39 HA -0.08 0.22 0.63 -0.75 4.34 4.35 2roqA4 ALA 39 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.17 2roqA4 ASP 40 H -0.05 0.25 0.13 -0.55 8.40 8.17 2roqA4 ASP 40 HA -0.18 0.15 0.83 -0.75 4.63 4.67 2roqA4 ASP 40 HB2 0.00 -0.06 0.18 -0.04 2.71 2.79 2roqA4 ASP 40 HB3 -0.21 -0.03 0.05 -0.04 2.70 2.46 2roqA4 PHE 41 H -0.17 0.20 0.07 -0.55 8.34 7.88 2roqA4 PHE 41 HA -0.06 0.14 0.22 -0.75 4.62 4.17 2roqA4 PHE 41 HB2 -0.41 -0.07 0.13 -0.04 3.15 2.76 2roqA4 PHE 41 HB3 -0.55 0.03 -0.05 -0.04 3.06 2.45 2roqA4 PHE 41 HD2 -0.13 -0.08 -0.00 -0.04 7.28 7.03 2roqA4 PHE 41 HE2 -0.27 0.06 -0.14 -0.04 7.38 6.99 2roqA4 PHE 41 HZ -0.48 0.15 -0.16 -0.04 7.32 6.79 2roqA4 PHE 42 H -0.80 0.07 -0.39 -0.55 8.34 6.66 2roqA4 PHE 42 HA 0.12 0.00 0.42 -0.75 4.62 4.41 2roqA4 PHE 42 HB2 0.07 -0.03 0.11 -0.04 3.15 3.27 2roqA4 PHE 42 HB3 0.18 0.06 0.07 -0.04 3.06 3.33 2roqA4 PHE 42 HD2 -0.35 -0.01 -0.02 -0.04 7.28 6.87 2roqA4 PHE 42 HE2 -0.43 0.11 -0.06 -0.04 7.38 6.96 2roqA4 PHE 42 HZ -0.03 0.15 -0.14 -0.04 7.32 7.26 2roqA4 ALA 43 H 0.21 0.10 -0.02 -0.55 8.40 8.15 2roqA4 ALA 43 HA 0.14 0.01 0.43 -0.75 4.34 4.16 2roqA4 ALA 43 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 2roqA4 LEU 44 H 0.06 0.51 -0.36 -0.55 8.37 8.04 2roqA4 LEU 44 HA 0.02 0.07 0.30 -0.75 4.35 3.98 2roqA4 LEU 44 HB2 -0.03 -0.08 -0.08 -0.04 1.64 1.41 2roqA4 LEU 44 HB3 -0.05 0.02 -0.09 -0.04 1.64 1.48 2roqA4 LEU 44 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 2roqA4 LEU 44 HD13 0.01 -0.08 -0.62 -0.04 0.93 0.20 2roqA4 LEU 44 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2roqA4 GLY 45 H 0.15 0.30 -0.60 -0.55 8.43 7.73 2roqA4 GLY 45 HA2 0.15 0.00 0.34 -0.51 4.01 3.99 2roqA4 GLY 45 HA3 0.10 0.17 0.80 -0.51 4.01 4.57 2roqA4 GLY 46 H 0.27 0.44 0.21 -0.55 8.43 8.80 2roqA4 GLY 46 HA2 0.28 0.07 0.44 -0.51 4.01 4.29 2roqA4 GLY 46 HA3 0.22 -0.10 0.25 -0.51 4.01 3.86 2roqA4 HIS 47 H 0.13 0.10 0.20 -0.55 8.41 8.30 2roqA4 HIS 47 HA 0.33 0.08 0.31 -0.75 4.63 4.59 2roqA4 HIS 47 HB2 0.07 0.35 -0.47 -0.04 3.26 3.16 2roqA4 HIS 47 HB3 -0.04 -0.27 0.10 -0.04 3.20 2.95 2roqA4 HIS 47 HD2 -0.15 0.17 -0.00 -0.04 6.97 6.94 2roqA4 HIS 47 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 2roqA4 ALA 48 H -0.24 0.25 0.15 -0.55 8.40 8.02 2roqA4 ALA 48 HA -0.15 0.17 0.46 -0.75 4.34 4.07 2roqA4 ALA 48 HB3 -0.44 0.03 0.09 -0.04 1.41 1.05 2roqA4 LEU 49 H -0.03 -0.03 -0.41 -0.55 8.37 7.35 2roqA4 LEU 49 HA -0.03 0.25 0.93 -0.75 4.35 4.75 2roqA4 LEU 49 HB2 -0.03 0.11 0.08 -0.04 1.64 1.77 2roqA4 LEU 49 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 2roqA4 LEU 49 HG -0.12 -0.17 -0.18 -0.04 1.64 1.12 2roqA4 LEU 49 HD13 -0.19 0.04 0.10 -0.04 0.93 0.84 2roqA4 LEU 49 HD23 -0.04 0.04 0.14 -0.04 0.89 0.99 2roqA4 LEU 50 H 0.04 0.11 0.01 -0.55 8.37 7.98 2roqA4 LEU 50 HA 0.03 0.20 0.34 -0.75 4.35 4.16 2roqA4 LEU 50 HB2 0.12 -0.21 0.11 -0.04 1.64 1.62 2roqA4 LEU 50 HB3 0.22 0.04 -0.07 -0.04 1.64 1.78 2roqA4 LEU 50 HG 0.10 0.38 0.02 -0.04 1.64 2.10 2roqA4 LEU 50 HD13 0.03 0.03 -0.21 -0.04 0.93 0.74 2roqA4 LEU 50 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 2roqA4 ALA 51 H -0.10 0.15 -0.15 -0.55 8.40 7.76 2roqA4 ALA 51 HA -0.52 0.09 0.45 -0.75 4.34 3.60 2roqA4 ALA 51 HB3 -0.60 0.03 0.04 -0.04 1.41 0.83 2roqA4 MET 52 H -0.03 0.02 -0.71 -0.55 8.47 7.19 2roqA4 MET 52 HA 0.01 0.07 0.44 -0.75 4.52 4.29 2roqA4 MET 52 HB2 0.02 0.11 0.12 -0.04 2.15 2.35 2roqA4 MET 52 HB3 -0.00 0.02 0.23 -0.04 2.03 2.23 2roqA4 MET 52 HG2 0.00 0.02 -0.10 -0.04 2.63 2.51 2roqA4 MET 52 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.47 2roqA4 MET 52 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2roqA4 LYS 53 H -0.00 0.77 0.02 -0.55 8.42 8.66 2roqA4 LYS 53 HA 0.01 0.07 0.42 -0.75 4.32 4.07 2roqA4 LYS 53 HB2 0.00 0.08 0.09 -0.04 1.87 2.00 2roqA4 LYS 53 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 2roqA4 LYS 53 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2roqA4 LYS 53 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2roqA4 LYS 53 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2roqA4 LYS 53 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2roqA4 LYS 53 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 2roqA4 LYS 53 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2roqA4 LEU 54 H 0.02 0.28 -0.38 -0.55 8.37 7.74 2roqA4 LEU 54 HA 0.04 0.13 0.53 -0.75 4.35 4.29 2roqA4 LEU 54 HB2 0.09 0.28 0.14 -0.04 1.64 2.12 2roqA4 LEU 54 HB3 0.15 -0.07 0.05 -0.04 1.64 1.72 2roqA4 LEU 54 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2roqA4 LEU 54 HD13 -0.73 0.00 -0.25 -0.04 0.93 -0.09 2roqA4 LEU 54 HD23 0.25 -0.02 -0.16 -0.04 0.89 0.92 2roqA4 ALA 55 H 0.02 0.61 -0.06 -0.55 8.40 8.42 2roqA4 ALA 55 HA 0.07 -0.06 0.33 -0.75 4.34 3.92 2roqA4 ALA 55 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2roqA4 ALA 56 H 0.03 0.46 -0.27 -0.55 8.40 8.07 2roqA4 ALA 56 HA 0.03 0.07 0.47 -0.75 4.34 4.16 2roqA4 ALA 56 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 2roqA4 GLN 57 H 0.03 0.22 -0.47 -0.55 8.47 7.71 2roqA4 GLN 57 HA 0.02 0.05 0.43 -0.75 4.36 4.11 2roqA4 GLN 57 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2roqA4 GLN 57 HB3 0.04 0.05 0.34 -0.04 2.02 2.40 2roqA4 GLN 57 HG2 0.04 -0.03 -0.11 -0.04 2.40 2.26 2roqA4 GLN 57 HG3 0.03 -0.05 -0.13 -0.04 2.39 2.20 2roqA4 GLN 57 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 2roqA4 GLN 57 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2roqA4 LEU 58 H 0.05 0.71 -0.04 -0.55 8.37 8.55 2roqA4 LEU 58 HA 0.04 0.06 0.41 -0.75 4.35 4.11 2roqA4 LEU 58 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 2roqA4 LEU 58 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 2roqA4 LEU 58 HG 0.11 0.21 -0.03 -0.04 1.64 1.89 2roqA4 LEU 58 HD13 0.14 -0.03 -0.08 -0.04 0.93 0.92 2roqA4 LEU 58 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.78 2roqA4 SER 59 H 0.04 0.55 -0.07 -0.55 8.46 8.44 2roqA4 SER 59 HA 0.03 -0.04 0.30 -0.75 4.49 4.02 2roqA4 SER 59 HB2 0.03 0.02 0.23 -0.04 3.95 4.19 2roqA4 SER 59 HB3 0.03 0.17 0.27 -0.04 3.93 4.36 2roqA4 ARG 60 H 0.03 0.25 -0.78 -0.55 8.46 7.41 2roqA4 ARG 60 HA 0.02 0.12 0.79 -0.75 4.34 4.51 2roqA4 ARG 60 HB2 0.02 0.13 0.14 -0.04 1.90 2.14 2roqA4 ARG 60 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 2roqA4 ARG 60 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2roqA4 ARG 60 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 2roqA4 ARG 60 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 2roqA4 ARG 60 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2roqA4 GLN 61 H 0.02 0.28 -0.16 -0.55 8.47 8.07 2roqA4 GLN 61 HA 0.01 0.14 0.83 -0.75 4.36 4.58 2roqA4 GLN 61 HB2 0.03 0.02 0.21 -0.04 2.15 2.36 2roqA4 GLN 61 HB3 0.02 -0.11 0.11 -0.04 2.02 2.00 2roqA4 GLN 61 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 2roqA4 GLN 61 HG3 0.02 -0.06 -0.04 -0.04 2.39 2.28 2roqA4 GLN 61 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2roqA4 GLN 61 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2roqA4 VAL 62 H 0.02 0.23 -0.09 -0.55 8.24 7.84 2roqA4 VAL 62 HA 0.01 0.19 0.89 -0.75 4.13 4.46 2roqA4 VAL 62 HB 0.01 0.13 0.07 -0.04 2.12 2.29 2roqA4 VAL 62 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2roqA4 VAL 62 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.80 2roqA4 ALA 63 H 0.02 0.04 -0.21 -0.55 8.40 7.71 2roqA4 ALA 63 HA 0.01 0.06 0.36 -0.75 4.34 4.02 2roqA4 ALA 63 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.27 2roqA4 ARG 64 H 0.02 -0.10 -0.46 -0.55 8.46 7.36 2roqA4 ARG 64 HA 0.02 0.20 0.81 -0.75 4.34 4.62 2roqA4 ARG 64 HB2 0.02 0.19 -0.02 -0.04 1.90 2.05 2roqA4 ARG 64 HB3 0.02 -0.12 -0.08 -0.04 1.80 1.58 2roqA4 ARG 64 HG2 0.02 0.05 0.07 -0.04 1.67 1.77 2roqA4 ARG 64 HG3 0.02 -0.10 0.15 -0.04 1.67 1.69 2roqA4 ARG 64 HD2 0.01 0.06 -0.04 -0.04 3.22 3.22 2roqA4 ARG 64 HD3 0.01 0.16 -0.07 -0.04 3.22 3.29 2roqA4 GLN 65 H 0.02 0.21 0.08 -0.55 8.47 8.23 2roqA4 GLN 65 HA 0.02 0.19 0.89 -0.75 4.36 4.71 2roqA4 GLN 65 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 2roqA4 GLN 65 HB3 0.02 -0.04 0.03 -0.04 2.02 2.00 2roqA4 GLN 65 HG2 0.02 0.05 -0.07 -0.04 2.40 2.36 2roqA4 GLN 65 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 2roqA4 GLN 65 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 2roqA4 GLN 65 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 2roqA4 VAL 66 H 0.03 0.28 0.03 -0.55 8.24 8.03 2roqA4 VAL 66 HA 0.04 0.13 0.81 -0.75 4.13 4.36 2roqA4 VAL 66 HB 0.05 0.14 0.19 -0.04 2.12 2.46 2roqA4 VAL 66 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.81 2roqA4 VAL 66 HG23 0.04 -0.00 -0.26 -0.04 0.95 0.69 2roqA4 THR 67 H 0.04 0.20 -0.04 -0.55 8.28 7.93 2roqA4 THR 67 HA 0.04 -0.01 0.36 -0.75 4.39 4.03 2roqA4 THR 67 HB 0.04 0.01 -0.36 -0.04 4.32 3.96 2roqA4 THR 67 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2roqA4 PRO 68 HA 0.03 0.08 0.45 -0.51 4.44 4.49 2roqA4 PRO 68 HB2 0.01 0.09 0.11 -0.04 2.28 2.44 2roqA4 PRO 68 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2roqA4 PRO 68 HG2 0.03 0.10 0.12 -0.04 2.03 2.24 2roqA4 PRO 68 HG3 0.02 0.08 0.04 -0.04 2.03 2.14 2roqA4 PRO 68 HD2 0.04 0.04 -0.02 -0.04 3.68 3.70 2roqA4 PRO 68 HD3 0.03 0.16 -0.01 -0.04 3.65 3.79 2roqA4 GLY 69 H 0.05 0.29 0.31 -0.55 8.43 8.54 2roqA4 GLY 69 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 2roqA4 GLY 69 HA3 0.05 0.15 0.36 -0.51 4.01 4.06 2roqA4 GLN 70 H 0.06 0.12 -0.69 -0.55 8.47 7.41 2roqA4 GLN 70 HA 0.07 0.28 0.73 -0.75 4.36 4.68 2roqA4 GLN 70 HB2 0.05 -0.18 -0.08 -0.04 2.15 1.89 2roqA4 GLN 70 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 2roqA4 GLN 70 HG2 0.05 0.27 -0.31 -0.04 2.40 2.36 2roqA4 GLN 70 HG3 0.04 0.07 0.15 -0.04 2.39 2.62 2roqA4 GLN 70 HE21 0.04 -0.10 -0.11 -0.04 6.97 6.76 2roqA4 GLN 70 HE22 0.04 0.09 -0.09 -0.04 7.69 7.69 2roqA4 VAL 71 H 0.05 0.22 -0.02 -0.55 8.24 7.93 2roqA4 VAL 71 HA 0.07 0.11 0.66 -0.75 4.13 4.22 2roqA4 VAL 71 HB -0.01 0.07 -0.08 -0.04 2.12 2.06 2roqA4 VAL 71 HG13 0.15 -0.04 -0.00 -0.04 0.97 1.04 2roqA4 VAL 71 HG23 0.11 0.02 -0.35 -0.04 0.95 0.68 2roqA4 MET 72 H 0.00 0.18 0.06 -0.55 8.47 8.17 2roqA4 MET 72 HA -0.55 -0.06 0.28 -0.75 4.52 3.44 2roqA4 MET 72 HB2 -0.25 0.29 0.13 -0.04 2.15 2.28 2roqA4 MET 72 HB3 -1.28 -0.03 0.13 -0.04 2.03 0.81 2roqA4 MET 72 HG2 -1.16 -0.03 -0.07 -0.04 2.63 1.33 2roqA4 MET 72 HG3 -0.87 -0.08 -0.14 -0.04 2.56 1.43 2roqA4 MET 72 HE3 0.24 0.01 -0.09 -0.04 2.10 2.21 2roqA4 VAL 73 H -0.02 -0.22 -0.66 -0.55 8.24 6.79 2roqA4 VAL 73 HA 0.21 0.11 0.21 -0.75 4.13 3.90 2roqA4 VAL 73 HB 0.17 -0.08 -0.08 -0.04 2.12 2.09 2roqA4 VAL 73 HG13 0.27 0.00 0.10 -0.04 0.97 1.30 2roqA4 VAL 73 HG23 0.11 -0.01 -0.36 -0.04 0.95 0.66 2roqA4 ALA 74 H 0.06 -0.14 -0.44 -0.55 8.40 7.33 2roqA4 ALA 74 HA 0.12 0.29 0.29 -0.75 4.34 4.29 2roqA4 ALA 74 HB3 0.05 0.00 -0.23 -0.04 1.41 1.20 2roqA4 SER 75 H 0.00 -0.13 -0.47 -0.55 8.46 7.32 2roqA4 SER 75 HA 0.01 0.16 0.24 -0.75 4.49 4.15 2roqA4 SER 75 HB2 -0.00 0.01 -0.48 -0.04 3.95 3.44 2roqA4 SER 75 HB3 -0.03 -0.11 -0.01 -0.04 3.93 3.74 2roqA4 THR 76 H -0.04 0.22 0.07 -0.55 8.28 7.98 2roqA4 THR 76 HA -0.11 0.12 0.36 -0.75 4.39 4.00 2roqA4 THR 76 HB -0.07 0.28 -0.27 -0.04 4.32 4.22 2roqA4 THR 76 HG23 -0.08 -0.02 -0.05 -0.04 1.22 1.02 2roqA4 VAL 77 H -0.24 0.23 0.03 -0.55 8.24 7.71 2roqA4 VAL 77 HA -0.41 0.05 0.37 -0.75 4.13 3.37 2roqA4 VAL 77 HB -0.26 -0.11 0.09 -0.04 2.12 1.80 2roqA4 VAL 77 HG13 -0.26 0.06 -0.07 -0.04 0.97 0.66 2roqA4 VAL 77 HG23 -0.73 -0.02 -0.05 -0.04 0.95 0.11 2roqA4 ALA 78 H -0.14 0.79 0.16 -0.55 8.40 8.67 2roqA4 ALA 78 HA -0.09 0.03 0.39 -0.75 4.34 3.93 2roqA4 ALA 78 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 2roqA4 LYS 79 H -0.07 0.09 -0.28 -0.55 8.42 7.61 2roqA4 LYS 79 HA -0.03 0.10 0.34 -0.75 4.32 3.97 2roqA4 LYS 79 HB2 -0.04 -0.09 0.05 -0.04 1.87 1.74 2roqA4 LYS 79 HB3 -0.02 0.01 -0.12 -0.04 1.79 1.62 2roqA4 LYS 79 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.41 2roqA4 LYS 79 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 2roqA4 LYS 79 HD2 0.01 -0.05 -0.23 -0.04 1.69 1.38 2roqA4 LYS 79 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2roqA4 LYS 79 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2roqA4 LYS 79 HE3 -0.00 0.03 0.06 -0.04 2.99 3.04 2roqA4 LEU 80 H -0.06 0.53 -0.25 -0.55 8.37 8.04 2roqA4 LEU 80 HA 0.01 0.06 0.41 -0.75 4.35 4.08 2roqA4 LEU 80 HB2 -0.09 0.12 0.27 -0.04 1.64 1.90 2roqA4 LEU 80 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 2roqA4 LEU 80 HG 0.13 -0.08 -0.02 -0.04 1.64 1.63 2roqA4 LEU 80 HD13 0.09 -0.00 -0.02 -0.04 0.93 0.96 2roqA4 LEU 80 HD23 0.08 -0.01 0.08 -0.04 0.89 1.00 2roqA4 ALA 81 H -0.05 0.51 -0.19 -0.55 8.40 8.12 2roqA4 ALA 81 HA -0.01 0.07 0.54 -0.75 4.34 4.18 2roqA4 ALA 81 HB3 -0.04 0.06 -0.04 -0.04 1.41 1.35 2roqA4 THR 82 H -0.02 0.34 -0.29 -0.55 8.28 7.77 2roqA4 THR 82 HA -0.01 0.09 0.58 -0.75 4.39 4.30 2roqA4 THR 82 HB -0.01 0.05 0.07 -0.04 4.32 4.38 2roqA4 THR 82 HG23 -0.01 -0.01 0.07 -0.04 1.22 1.23 2roqA4 ILE 83 H 0.00 0.30 -0.28 -0.55 8.25 7.72 2roqA4 ILE 83 HA 0.02 0.11 0.73 -0.75 4.18 4.29 2roqA4 ILE 83 HB 0.03 -0.00 0.05 -0.04 1.89 1.93 2roqA4 ILE 83 HG12 0.02 0.05 0.25 -0.04 1.49 1.76 2roqA4 ILE 83 HG13 0.03 0.04 -0.02 -0.04 1.21 1.22 2roqA4 ILE 83 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2roqA4 ILE 83 HD13 0.05 -0.05 0.06 -0.04 0.88 0.89 2roqA4 ILE 84 H 0.01 0.28 -0.06 -0.55 8.25 7.93 2roqA4 ILE 84 HA 0.02 0.11 0.56 -0.75 4.18 4.12 2roqA4 ILE 84 HB 0.02 -0.02 -0.02 -0.04 1.89 1.84 2roqA4 ILE 84 HG12 0.01 0.00 0.30 -0.04 1.49 1.76 2roqA4 ILE 84 HG13 0.01 0.05 -0.13 -0.04 1.21 1.10 2roqA4 ILE 84 HG23 0.03 0.03 -0.07 -0.04 0.93 0.89 2roqA4 ILE 84 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 2roqA4 ASP 85 H 0.00 0.15 -0.23 -0.55 8.40 7.78 2roqA4 ASP 85 HA 0.00 0.14 0.65 -0.75 4.63 4.68 2roqA4 ASP 85 HB2 -0.00 -0.09 0.17 -0.04 2.71 2.74 2roqA4 ASP 85 HB3 -0.00 0.10 0.15 -0.04 2.70 2.91 2roqA4 ALA 86 H 0.00 0.03 -0.55 -0.55 8.40 7.34 2roqA4 ALA 86 HA 0.01 0.08 0.29 -0.75 4.34 3.96 2roqA4 ALA 86 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2roqA4 GLU 87 H 0.01 0.19 -0.04 -0.55 8.60 8.22 2roqA4 GLU 87 HA 0.01 0.10 0.63 -0.75 4.29 4.28 2roqA4 GLU 87 HB2 0.02 0.25 0.28 -0.04 2.09 2.60 2roqA4 GLU 87 HB3 0.03 -0.03 0.18 -0.04 1.99 2.12 2roqA4 GLU 87 HG2 0.03 -0.02 0.11 -0.04 2.34 2.41 2roqA4 GLU 87 HG3 0.04 -0.02 0.09 -0.04 2.34 2.40 2roqA4 GLU 88 H 0.00 0.21 0.39 -0.55 8.60 8.66 2roqA4 GLU 88 HA 0.01 0.12 0.66 -0.75 4.29 4.32 2roqA4 GLU 88 HB2 -0.00 0.06 0.23 -0.04 2.09 2.34 2roqA4 GLU 88 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2roqA4 GLU 88 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 2roqA4 GLU 88 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2roqA4 ASP 89 H -0.00 0.10 0.17 -0.55 8.40 8.12 2roqA4 ASP 89 HA 0.00 0.20 0.69 -0.75 4.63 4.77 2roqA4 ASP 89 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.79 2roqA4 ASP 89 HB3 -0.01 0.05 -0.12 -0.04 2.70 2.58 2roqA4 SER 90 H -0.07 0.17 0.17 -0.55 8.46 8.18 2roqA4 SER 90 HA -0.04 0.19 0.92 -0.75 4.49 4.80 2roqA4 SER 90 HB2 -0.17 0.04 0.18 -0.04 3.95 3.96 2roqA4 SER 90 HB3 0.07 0.01 -0.08 -0.04 3.93 3.90 2roqA4 THR 91 H -0.18 0.25 0.22 -0.55 8.28 8.02 2roqA4 THR 91 HA -0.15 0.15 0.96 -0.75 4.39 4.59 2roqA4 THR 91 HB -0.05 0.04 0.01 -0.04 4.32 4.28 2roqA4 THR 91 HG23 -0.05 -0.03 0.08 -0.04 1.22 1.18 2roqA4 ARG 92 H -0.11 0.02 0.20 -0.55 8.46 8.02 2roqA4 ARG 92 HA -0.13 0.31 0.84 -0.75 4.34 4.60 2roqA4 ARG 92 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.79 2roqA4 ARG 92 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2roqA4 ARG 92 HG2 -0.27 0.09 -0.17 -0.04 1.67 1.28 2roqA4 ARG 92 HG3 -0.18 -0.05 -0.18 -0.04 1.67 1.21 2roqA4 ARG 92 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2roqA4 ARG 92 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2roqA4 ARG 93 H -0.03 -0.16 0.11 -0.55 8.46 7.83 2roqA4 ARG 93 HA 0.02 0.07 0.39 -0.75 4.34 4.06 2roqA4 ARG 93 HB2 0.01 -0.10 0.18 -0.04 1.90 1.95 2roqA4 ARG 93 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 2roqA4 ARG 93 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 2roqA4 ARG 93 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.64 2roqA4 ARG 93 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 2roqA4 ARG 93 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.18 2roqA4 MET 94 H 0.04 -0.00 -0.05 -0.55 8.47 7.92 2roqA4 MET 94 HA 0.09 0.22 0.91 -0.75 4.52 4.98 2roqA4 MET 94 HB2 0.11 -0.03 -0.07 -0.04 2.15 2.13 2roqA4 MET 94 HB3 0.16 -0.08 0.03 -0.04 2.03 2.10 2roqA4 MET 94 HG2 0.10 0.26 -0.01 -0.04 2.63 2.94 2roqA4 MET 94 HG3 0.06 0.01 -0.30 -0.04 2.56 2.29 2roqA4 MET 94 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 2roqA4 GLY 95 H 0.14 -0.04 0.19 -0.55 8.43 8.17 2roqA4 GLY 95 HA2 0.16 0.03 0.29 -0.51 4.01 3.98 2roqA4 GLY 95 HA3 0.19 -0.03 0.35 -0.51 4.01 4.02 2roqA4 PHE 96 H 0.20 -0.01 0.09 -0.55 8.34 8.06 2roqA4 PHE 96 HA 0.05 -0.08 0.31 -0.75 4.62 4.15 2roqA4 PHE 96 HB2 0.04 0.13 -0.25 -0.04 3.15 3.04 2roqA4 PHE 96 HB3 0.04 0.13 0.16 -0.04 3.06 3.35 2roqA4 PHE 96 HD2 0.03 -0.01 0.09 -0.04 7.28 7.35 2roqA4 PHE 96 HE2 0.02 -0.03 0.01 -0.04 7.38 7.35 2roqA4 PHE 96 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.25 2roqA4 GLU 97 H 0.10 0.05 -0.48 -0.55 8.60 7.73 2roqA4 GLU 97 HA 0.00 0.09 0.46 -0.75 4.29 4.08 2roqA4 GLU 97 HB2 0.11 0.27 -0.34 -0.04 2.09 2.09 2roqA4 GLU 97 HB3 0.05 -0.22 0.03 -0.04 1.99 1.81 2roqA4 GLU 97 HG2 0.04 -0.16 0.10 -0.04 2.34 2.28 2roqA4 GLU 97 HG3 0.06 0.17 0.20 -0.04 2.34 2.73 2roqA4 THR 98 H 0.01 0.19 0.11 -0.55 8.28 8.04 2roqA4 THR 98 HA -0.01 0.05 0.40 -0.75 4.39 4.07 2roqA4 THR 98 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2roqA4 THR 98 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.14 2roqA4 ILE 99 H 0.02 0.08 -0.39 -0.55 8.25 7.41 2roqA4 ILE 99 HA -0.03 0.15 0.92 -0.75 4.18 4.46 2roqA4 ILE 99 HB 0.04 0.07 -0.19 -0.04 1.89 1.76 2roqA4 ILE 99 HG12 -0.04 -0.04 -0.41 -0.04 1.49 0.96 2roqA4 ILE 99 HG13 0.02 0.01 -0.07 -0.04 1.21 1.12 2roqA4 ILE 99 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 2roqA4 ILE 99 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 2roqA4 LEU 100 H -0.02 0.24 0.07 -0.55 8.37 8.10 2roqA4 LEU 100 HA 0.07 0.18 0.95 -0.75 4.35 4.79 2roqA4 LEU 100 HB2 0.10 0.01 -0.01 -0.04 1.64 1.70 2roqA4 LEU 100 HB3 0.15 0.02 0.00 -0.04 1.64 1.77 2roqA4 LEU 100 HG -0.01 0.00 0.11 -0.04 1.64 1.71 2roqA4 LEU 100 HD13 -0.71 -0.01 0.02 -0.04 0.93 0.18 2roqA4 LEU 100 HD23 0.34 0.04 -0.01 -0.04 0.89 1.21 2roqA4 PRO 101 HA -0.06 -0.03 0.59 -0.51 4.44 4.43 2roqA4 PRO 101 HB2 0.00 -0.02 -0.11 -0.04 2.28 2.11 2roqA4 PRO 101 HB3 -0.04 0.05 0.01 -0.04 2.02 2.01 2roqA4 PRO 101 HG2 0.05 -0.03 0.11 -0.04 2.03 2.12 2roqA4 PRO 101 HG3 0.04 0.23 0.09 -0.04 2.03 2.35 2roqA4 PRO 101 HD2 0.08 -0.17 0.34 -0.04 3.68 3.88 2roqA4 PRO 101 HD3 0.04 0.21 0.01 -0.04 3.65 3.87 2roqA4 LEU 102 H -0.04 0.16 0.35 -0.55 8.37 8.30 2roqA4 LEU 102 HA 0.19 0.01 0.44 -0.75 4.35 4.24 2roqA4 LEU 102 HB2 0.06 0.08 -0.00 -0.04 1.64 1.74 2roqA4 LEU 102 HB3 0.16 -0.08 0.12 -0.04 1.64 1.79 2roqA4 LEU 102 HG -0.06 -0.06 0.15 -0.04 1.64 1.63 2roqA4 LEU 102 HD13 0.05 0.00 -0.03 -0.04 0.93 0.92 2roqA4 LEU 102 HD23 -0.38 0.06 0.03 -0.04 0.89 0.56 2roqA4 ARG 103 H 0.02 0.25 -0.31 -0.55 8.46 7.86 2roqA4 ARG 103 HA 0.04 0.09 0.46 -0.75 4.34 4.18 2roqA4 ARG 103 HB2 0.05 -0.07 -0.31 -0.04 1.90 1.53 2roqA4 ARG 103 HB3 0.06 -0.08 0.21 -0.04 1.80 1.95 2roqA4 ARG 103 HG2 0.03 0.21 -0.00 -0.04 1.67 1.86 2roqA4 ARG 103 HG3 0.03 -0.07 0.05 -0.04 1.67 1.64 2roqA4 ARG 103 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 2roqA4 ARG 103 HD3 0.00 0.08 -0.01 -0.04 3.22 3.26 2roqA4 GLU 104 H 0.03 0.26 -0.06 -0.55 8.60 8.29 2roqA4 GLU 104 HA 0.04 0.05 0.80 -0.75 4.29 4.42 2roqA4 GLU 104 HB2 0.01 -0.03 -0.20 -0.04 2.09 1.83 2roqA4 GLU 104 HB3 0.03 0.04 0.09 -0.04 1.99 2.10 2roqA4 GLU 104 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 2roqA4 GLU 104 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 2roqA4 GLY 105 H 0.07 -0.06 -0.00 -0.55 8.43 7.89 2roqA4 GLY 105 HA2 0.05 0.07 0.21 -0.51 4.01 3.82 2roqA4 GLY 105 HA3 0.04 0.19 0.78 -0.51 4.01 4.50 2roqA4 ASN 106 H 0.10 -0.14 -0.05 -0.55 8.53 7.89 2roqA4 ASN 106 HA 0.10 0.26 0.90 -0.75 4.76 5.27 2roqA4 ASN 106 HB2 0.20 -0.23 -0.38 -0.04 2.88 2.43 2roqA4 ASN 106 HB3 0.33 0.25 0.08 -0.04 2.79 3.41 2roqA4 ASN 106 HD21 0.07 -0.07 -0.49 -0.04 7.03 6.49 2roqA4 ASN 106 HD22 -0.00 -0.03 -0.30 -0.04 7.74 7.37 2roqA4 GLY 107 H 0.23 -0.03 -0.09 -0.55 8.43 8.00 2roqA4 GLY 107 HA2 0.11 0.12 0.49 -0.51 4.01 4.22 2roqA4 GLY 107 HA3 0.16 0.11 0.38 -0.51 4.01 4.15 2roqA4 PRO 108 HA 0.12 0.15 0.51 -0.51 4.44 4.72 2roqA4 PRO 108 HB2 -0.22 0.05 0.08 -0.04 2.28 2.15 2roqA4 PRO 108 HB3 -0.12 0.10 0.12 -0.04 2.02 2.08 2roqA4 PRO 108 HG2 -0.52 -0.07 0.20 -0.04 2.03 1.60 2roqA4 PRO 108 HG3 -1.16 0.09 0.09 -0.04 2.03 1.01 2roqA4 PRO 108 HD2 0.20 0.03 0.19 -0.04 3.68 4.05 2roqA4 PRO 108 HD3 -0.27 0.18 0.16 -0.04 3.65 3.68 2roqA4 THR 109 H 0.12 0.26 0.30 -0.55 8.28 8.41 2roqA4 THR 109 HA 0.13 0.11 0.67 -0.75 4.39 4.55 2roqA4 THR 109 HB 0.28 0.03 0.14 -0.04 4.32 4.73 2roqA4 THR 109 HG23 0.00 -0.02 -0.16 -0.04 1.22 0.99 2roqA4 LEU 110 H 0.14 0.67 0.33 -0.55 8.37 8.97 2roqA4 LEU 110 HA 0.43 0.21 1.17 -0.75 4.35 5.40 2roqA4 LEU 110 HB2 0.28 0.02 -0.18 -0.04 1.64 1.72 2roqA4 LEU 110 HB3 0.40 -0.01 -0.07 -0.04 1.64 1.92 2roqA4 LEU 110 HG 0.14 0.11 0.34 -0.04 1.64 2.18 2roqA4 LEU 110 HD13 0.15 -0.04 -0.19 -0.04 0.93 0.81 2roqA4 LEU 110 HD23 0.08 0.02 0.00 -0.04 0.89 0.94 2roqA4 PHE 111 H 0.37 0.30 0.27 -0.55 8.34 8.73 2roqA4 PHE 111 HA -0.03 0.01 0.80 -0.75 4.62 4.64 2roqA4 PHE 111 HB2 -0.52 0.01 0.17 -0.04 3.15 2.76 2roqA4 PHE 111 HB3 -0.67 -0.03 0.04 -0.04 3.06 2.36 2roqA4 PHE 111 HD2 -0.13 0.00 -0.03 -0.04 7.28 7.08 2roqA4 PHE 111 HE2 0.12 0.03 -0.12 -0.04 7.38 7.37 2roqA4 PHE 111 HZ 0.04 0.14 -0.27 -0.04 7.32 7.19 2roqA4 CYS 112 H 0.05 0.34 0.07 -0.55 8.50 8.41 2roqA4 CYS 112 HA 0.18 0.04 0.99 -0.75 4.58 5.03 2roqA4 CYS 112 HB2 0.10 0.03 -0.01 -0.04 2.97 3.05 2roqA4 CYS 112 HB3 -0.04 -0.09 0.06 -0.04 2.97 2.86 2roqA4 PHE 113 H 0.30 0.33 0.26 -0.55 8.34 8.68 2roqA4 PHE 113 HA 0.19 -0.03 0.57 -0.75 4.62 4.59 2roqA4 PHE 113 HB2 0.13 0.05 0.17 -0.04 3.15 3.45 2roqA4 PHE 113 HB3 0.12 -0.07 0.15 -0.04 3.06 3.22 2roqA4 PHE 113 HD2 0.11 0.04 -0.04 -0.04 7.28 7.35 2roqA4 PHE 113 HE2 -0.00 -0.02 -0.12 -0.04 7.38 7.19 2roqA4 PHE 113 HZ 0.02 0.00 -0.36 -0.04 7.32 6.93 2roqA4 HIS 114 H 0.17 0.18 0.31 -0.55 8.41 8.53 2roqA4 HIS 114 HA -0.21 -0.01 0.36 -0.75 4.63 4.02 2roqA4 HIS 114 HB2 -0.07 -0.04 0.17 -0.04 3.26 3.28 2roqA4 HIS 114 HB3 -0.16 0.10 0.17 -0.04 3.20 3.27 2roqA4 HIS 114 HD2 0.27 -0.13 -0.11 -0.04 6.97 6.95 2roqA4 HIS 114 HE1 -0.07 -0.13 -0.16 -0.04 7.75 7.36 2roqA4 PRO 115 HA -0.05 0.10 0.69 -0.51 4.44 4.67 2roqA4 PRO 115 HB2 -0.25 -0.03 0.06 -0.04 2.28 2.02 2roqA4 PRO 115 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 2roqA4 PRO 115 HG2 0.12 -0.06 0.21 -0.04 2.03 2.26 2roqA4 PRO 115 HG3 0.59 0.03 0.11 -0.04 2.03 2.72 2roqA4 PRO 115 HD2 0.16 0.17 0.31 -0.04 3.68 4.27 2roqA4 PRO 115 HD3 0.53 0.13 0.21 -0.04 3.65 4.47 2roqA4 ALA 116 H -0.20 0.16 0.10 -0.55 8.40 7.91 2roqA4 ALA 116 HA -0.36 0.24 0.81 -0.75 4.34 4.29 2roqA4 ALA 116 HB3 -0.23 0.02 -0.06 -0.04 1.41 1.10 2roqA4 SER 117 H -0.21 0.20 0.07 -0.55 8.46 7.97 2roqA4 SER 117 HA -0.05 0.07 0.55 -0.75 4.49 4.31 2roqA4 SER 117 HB2 -0.07 0.04 0.20 -0.04 3.95 4.08 2roqA4 SER 117 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 2roqA4 GLY 118 H -0.03 0.19 0.13 -0.55 8.43 8.17 2roqA4 GLY 118 HA2 -0.24 0.23 0.61 -0.51 4.01 4.10 2roqA4 GLY 118 HA3 0.00 -0.02 0.33 -0.51 4.01 3.82 2roqA4 PHE 119 H 0.07 0.27 0.19 -0.55 8.34 8.32 2roqA4 PHE 119 HA -0.50 0.20 0.72 -0.75 4.62 4.29 2roqA4 PHE 119 HB2 -0.18 -0.01 0.01 -0.04 3.15 2.93 2roqA4 PHE 119 HB3 -1.05 -0.13 0.08 -0.04 3.06 1.91 2roqA4 PHE 119 HD2 -1.30 -0.04 -0.14 -0.04 7.28 5.76 2roqA4 PHE 119 HE2 -0.05 0.05 -0.06 -0.04 7.38 7.28 2roqA4 PHE 119 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2roqA4 ALA 120 H -0.66 0.20 0.08 -0.55 8.40 7.48 2roqA4 ALA 120 HA -0.04 0.17 0.79 -0.75 4.34 4.51 2roqA4 ALA 120 HB3 -0.17 0.08 -0.03 -0.04 1.41 1.25 2roqA4 TRP 121 H -0.12 0.10 0.02 -0.55 7.97 7.41 2roqA4 TRP 121 HA 0.11 0.23 0.79 -0.75 4.62 5.01 2roqA4 TRP 121 HB2 0.06 0.08 -0.16 -0.04 3.23 3.17 2roqA4 TRP 121 HB3 0.31 0.01 0.06 -0.04 3.23 3.57 2roqA4 TRP 121 HD1 -0.22 0.16 -0.33 -0.04 7.22 6.79 2roqA4 TRP 121 HE1 0.04 0.16 -0.03 -0.04 10.20 10.33 2roqA4 TRP 121 HE3 0.04 -0.07 -0.25 -0.04 7.59 7.27 2roqA4 TRP 121 HZ2 0.23 0.12 -0.00 -0.04 7.44 7.75 2roqA4 TRP 121 HZ3 -0.03 0.11 -0.26 -0.04 7.13 6.90 2roqA4 TRP 121 HH2 0.32 0.07 -0.06 -0.04 7.19 7.48 2roqA4 GLN 122 H 0.19 0.01 -0.14 -0.55 8.47 7.99 2roqA4 GLN 122 HA 0.16 0.30 0.62 -0.75 4.36 4.68 2roqA4 GLN 122 HB2 0.36 0.08 0.15 -0.04 2.15 2.70 2roqA4 GLN 122 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 2roqA4 GLN 122 HG2 0.43 -0.07 -0.12 -0.04 2.40 2.60 2roqA4 GLN 122 HG3 0.25 0.05 -0.12 -0.04 2.39 2.52 2roqA4 GLN 122 HE21 0.44 0.03 0.02 -0.04 6.97 7.42 2roqA4 GLN 122 HE22 0.31 -0.02 0.03 -0.04 7.69 7.97 2roqA4 PHE 123 H 0.41 0.12 -0.76 -0.55 8.34 7.56 2roqA4 PHE 123 HA -0.00 0.19 0.61 -0.75 4.62 4.67 2roqA4 PHE 123 HB2 0.09 0.14 -0.05 -0.04 3.15 3.29 2roqA4 PHE 123 HB3 0.05 -0.02 0.07 -0.04 3.06 3.12 2roqA4 PHE 123 HD2 0.10 -0.09 -0.18 -0.04 7.28 7.06 2roqA4 PHE 123 HE2 0.21 0.01 -0.12 -0.04 7.38 7.44 2roqA4 PHE 123 HZ 0.28 -0.01 -0.10 -0.04 7.32 7.45 2roqA4 SER 124 H 0.17 0.24 -0.68 -0.55 8.46 7.64 2roqA4 SER 124 HA 0.13 0.02 0.24 -0.75 4.49 4.12 2roqA4 SER 124 HB2 0.14 0.15 0.17 -0.04 3.95 4.36 2roqA4 SER 124 HB3 0.11 -0.00 0.06 -0.04 3.93 4.06 2roqA4 VAL 125 H -0.09 0.16 -0.48 -0.55 8.24 7.28 2roqA4 VAL 125 HA 0.01 0.13 0.32 -0.75 4.13 3.84 2roqA4 VAL 125 HB -0.26 0.05 0.03 -0.04 2.12 1.90 2roqA4 VAL 125 HG13 -1.19 -0.03 -0.07 -0.04 0.97 -0.36 2roqA4 VAL 125 HG23 -0.49 0.01 -0.10 -0.04 0.95 0.33 2roqA4 LEU 126 H -0.18 0.40 -0.28 -0.55 8.37 7.77 2roqA4 LEU 126 HA -0.03 0.05 0.61 -0.75 4.35 4.22 2roqA4 LEU 126 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.66 2roqA4 LEU 126 HB3 0.15 0.06 -0.12 -0.04 1.64 1.69 2roqA4 LEU 126 HG 0.07 0.01 0.03 -0.04 1.64 1.70 2roqA4 LEU 126 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2roqA4 LEU 126 HD23 0.22 0.01 -0.08 -0.04 0.89 1.00 2roqA4 SER 127 H 0.05 0.31 -0.24 -0.55 8.46 8.03 2roqA4 SER 127 HA 0.07 0.14 0.44 -0.75 4.49 4.39 2roqA4 SER 127 HB2 0.09 0.03 0.04 -0.04 3.95 4.08 2roqA4 SER 127 HB3 0.12 -0.06 -0.07 -0.04 3.93 3.88 2roqA4 ARG 128 H 0.01 0.16 -0.41 -0.55 8.46 7.67 2roqA4 ARG 128 HA -0.11 0.23 0.76 -0.75 4.34 4.47 2roqA4 ARG 128 HB2 -0.07 -0.01 -0.01 -0.04 1.90 1.76 2roqA4 ARG 128 HB3 -0.10 0.00 0.03 -0.04 1.80 1.69 2roqA4 ARG 128 HG2 -0.68 -0.01 -0.14 -0.04 1.67 0.80 2roqA4 ARG 128 HG3 -0.24 0.01 0.07 -0.04 1.67 1.46 2roqA4 ARG 128 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.04 2roqA4 ARG 128 HD3 -0.07 0.00 -0.06 -0.04 3.22 3.05 2roqA4 TYR 129 H 0.07 -0.00 -0.24 -0.55 8.29 7.57 2roqA4 TYR 129 HA -0.00 0.23 0.88 -0.75 4.56 4.92 2roqA4 TYR 129 HB2 -0.04 0.18 0.18 -0.04 3.06 3.34 2roqA4 TYR 129 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.92 2roqA4 TYR 129 HD2 -0.03 0.07 0.02 -0.04 7.15 7.17 2roqA4 TYR 129 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.73 2roqA4 LEU 130 H 0.13 0.04 0.14 -0.55 8.37 8.13 2roqA4 LEU 130 HA 0.16 0.09 0.54 -0.75 4.35 4.38 2roqA4 LEU 130 HB2 0.10 -0.16 0.27 -0.04 1.64 1.82 2roqA4 LEU 130 HB3 0.14 -0.00 0.09 -0.04 1.64 1.83 2roqA4 LEU 130 HG 0.14 -0.07 -0.00 -0.04 1.64 1.67 2roqA4 LEU 130 HD13 0.12 0.01 0.00 -0.04 0.93 1.02 2roqA4 LEU 130 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 2roqA4 ASP 131 H 0.06 -0.06 -0.98 -0.55 8.40 6.87 2roqA4 ASP 131 HA 0.12 0.08 0.64 -0.75 4.63 4.71 2roqA4 ASP 131 HB2 0.08 0.00 -0.18 -0.04 2.71 2.57 2roqA4 ASP 131 HB3 0.02 0.30 0.13 -0.04 2.70 3.11 2roqA4 PRO 132 HA -0.16 0.14 0.34 -0.51 4.44 4.25 2roqA4 PRO 132 HB2 -0.28 0.01 -0.08 -0.04 2.28 1.89 2roqA4 PRO 132 HB3 -0.10 0.07 0.03 -0.04 2.02 1.97 2roqA4 PRO 132 HG2 -0.63 -0.02 -0.07 -0.04 2.03 1.26 2roqA4 PRO 132 HG3 0.03 0.07 -0.03 -0.04 2.03 2.06 2roqA4 PRO 132 HD2 0.07 0.12 -0.22 -0.04 3.68 3.60 2roqA4 PRO 132 HD3 0.06 0.37 -0.31 -0.04 3.65 3.73 2roqA4 GLN 133 H -0.69 -0.02 -0.25 -0.55 8.47 6.97 2roqA4 GLN 133 HA -0.29 0.11 0.23 -0.75 4.36 3.65 2roqA4 GLN 133 HB2 -0.57 0.04 -0.51 -0.04 2.15 1.07 2roqA4 GLN 133 HB3 -0.90 -0.04 0.05 -0.04 2.02 1.09 2roqA4 GLN 133 HG2 -0.21 -0.02 0.10 -0.04 2.40 2.23 2roqA4 GLN 133 HG3 -0.23 0.08 0.14 -0.04 2.39 2.34 2roqA4 GLN 133 HE21 -0.18 0.03 0.01 -0.04 6.97 6.79 2roqA4 GLN 133 HE22 -0.12 -0.04 0.00 -0.04 7.69 7.50 2roqA4 TRP 134 H -0.17 0.02 -0.08 -0.55 7.97 7.19 2roqA4 TRP 134 HA 0.01 0.16 0.86 -0.75 4.62 4.89 2roqA4 TRP 134 HB2 0.01 0.09 0.04 -0.04 3.23 3.34 2roqA4 TRP 134 HB3 0.02 0.10 0.23 -0.04 3.23 3.54 2roqA4 TRP 134 HD1 -0.01 0.14 -0.06 -0.04 7.22 7.25 2roqA4 TRP 134 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 2roqA4 TRP 134 HE3 0.02 -0.05 0.01 -0.04 7.59 7.53 2roqA4 TRP 134 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.33 2roqA4 TRP 134 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 2roqA4 TRP 134 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.10 2roqA4 SER 135 H 0.31 0.44 0.10 -0.55 8.46 8.77 2roqA4 SER 135 HA 0.10 0.20 0.83 -0.75 4.49 4.86 2roqA4 SER 135 HB2 0.13 0.04 -0.27 -0.04 3.95 3.81 2roqA4 SER 135 HB3 0.05 0.06 -0.01 -0.04 3.93 4.00 2roqA4 ILE 136 H 0.02 0.53 0.34 -0.55 8.25 8.60 2roqA4 ILE 136 HA -0.04 0.32 0.87 -0.75 4.18 4.57 2roqA4 ILE 136 HB 0.05 -0.12 -0.05 -0.04 1.89 1.73 2roqA4 ILE 136 HG12 0.13 0.24 -0.18 -0.04 1.49 1.64 2roqA4 ILE 136 HG13 0.12 -0.11 -0.61 -0.04 1.21 0.57 2roqA4 ILE 136 HG23 0.06 0.01 -0.04 -0.04 0.93 0.91 2roqA4 ILE 136 HD13 0.13 0.01 -0.23 -0.04 0.88 0.75 2roqA4 ILE 137 H -0.25 0.47 0.16 -0.55 8.25 8.07 2roqA4 ILE 137 HA -0.14 -0.04 0.89 -0.75 4.18 4.14 2roqA4 ILE 137 HB -1.15 0.01 0.01 -0.04 1.89 0.72 2roqA4 ILE 137 HG12 -0.19 0.00 -0.20 -0.04 1.49 1.06 2roqA4 ILE 137 HG13 -0.47 -0.06 -0.59 -0.04 1.21 0.04 2roqA4 ILE 137 HG23 -0.05 0.03 -0.24 -0.04 0.93 0.62 2roqA4 ILE 137 HD13 -0.29 0.03 -0.13 -0.04 0.88 0.45 2roqA4 GLY 138 H -0.09 0.19 0.16 -0.55 8.43 8.14 2roqA4 GLY 138 HA2 -0.01 0.26 1.03 -0.51 4.01 4.78 2roqA4 GLY 138 HA3 -0.13 0.01 0.40 -0.51 4.01 3.78 2roqA4 ILE 139 H -0.18 0.24 0.18 -0.55 8.25 7.94 2roqA4 ILE 139 HA -0.27 0.06 0.56 -0.75 4.18 3.78 2roqA4 ILE 139 HB -1.16 0.04 0.05 -0.04 1.89 0.77 2roqA4 ILE 139 HG12 -0.47 -0.05 -0.09 -0.04 1.49 0.84 2roqA4 ILE 139 HG13 -0.38 0.08 -0.05 -0.04 1.21 0.82 2roqA4 ILE 139 HG23 -1.00 -0.01 0.07 -0.04 0.93 -0.04 2roqA4 ILE 139 HD13 -0.29 0.01 -0.09 -0.04 0.88 0.47 2roqA4 GLN 140 H -0.23 0.36 0.29 -0.55 8.47 8.34 2roqA4 GLN 140 HA -0.28 0.09 0.51 -0.75 4.36 3.93 2roqA4 GLN 140 HB2 -0.21 -0.13 -0.12 -0.04 2.15 1.65 2roqA4 GLN 140 HB3 -0.15 0.07 -0.31 -0.04 2.02 1.58 2roqA4 GLN 140 HG2 -0.12 0.19 -0.10 -0.04 2.40 2.33 2roqA4 GLN 140 HG3 -0.07 0.15 -0.11 -0.04 2.39 2.31 2roqA4 GLN 140 HE21 0.47 -0.11 -0.15 -0.04 6.97 7.14 2roqA4 GLN 140 HE22 -0.01 0.21 -0.03 -0.04 7.69 7.83 2roqA4 SER 141 H -0.17 0.07 -0.13 -0.55 8.46 7.68 2roqA4 SER 141 HA -0.13 0.21 0.58 -0.75 4.49 4.40 2roqA4 SER 141 HB2 -0.08 0.14 -0.23 -0.04 3.95 3.74 2roqA4 SER 141 HB3 -0.07 -0.10 -0.04 -0.04 3.93 3.67 2roqA4 PRO 142 HA -1.05 0.16 0.54 -0.51 4.44 3.58 2roqA4 PRO 142 HB2 -0.04 0.01 0.15 -0.04 2.28 2.35 2roqA4 PRO 142 HB3 -0.31 -0.05 0.12 -0.04 2.02 1.75 2roqA4 PRO 142 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 2roqA4 PRO 142 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 2roqA4 PRO 142 HD2 -0.08 0.15 0.15 -0.04 3.68 3.85 2roqA4 PRO 142 HD3 -0.12 0.08 0.07 -0.04 3.65 3.64 2roqA4 ARG 143 H -0.28 0.43 0.39 -0.55 8.46 8.45 2roqA4 ARG 143 HA -0.03 0.16 0.68 -0.75 4.34 4.39 2roqA4 ARG 143 HB2 -0.08 0.06 -0.15 -0.04 1.90 1.70 2roqA4 ARG 143 HB3 -0.03 -0.21 -0.00 -0.04 1.80 1.52 2roqA4 ARG 143 HG2 -0.03 0.12 0.07 -0.04 1.67 1.79 2roqA4 ARG 143 HG3 -0.06 0.01 -0.45 -0.04 1.67 1.13 2roqA4 ARG 143 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.05 2roqA4 ARG 143 HD3 -0.02 -0.15 0.00 -0.04 3.22 3.01 2roqA4 PRO 144 HA 0.05 0.06 0.48 -0.51 4.44 4.52 2roqA4 PRO 144 HB2 0.03 0.09 -0.05 -0.04 2.28 2.31 2roqA4 PRO 144 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2roqA4 PRO 144 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 2roqA4 PRO 144 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 2roqA4 PRO 144 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 2roqA4 PRO 144 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 2roqA4 ASN 145 H 0.00 0.04 -0.08 -0.55 8.53 7.95 2roqA4 ASN 145 HA -0.00 0.10 0.28 -0.75 4.76 4.39 2roqA4 ASN 145 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 2roqA4 ASN 145 HB3 0.01 0.21 0.24 -0.04 2.79 3.21 2roqA4 ASN 145 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2roqA4 ASN 145 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 2roqA4 GLY 146 H -0.01 0.10 0.02 -0.55 8.43 7.99 2roqA4 GLY 146 HA2 -0.00 0.15 0.37 -0.51 4.01 4.01 2roqA4 GLY 146 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 2roqA4 PRO 147 HA -0.00 0.18 0.48 -0.51 4.44 4.58 2roqA4 PRO 147 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 2roqA4 PRO 147 HB3 -0.00 0.09 0.14 -0.04 2.02 2.20 2roqA4 PRO 147 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2roqA4 PRO 147 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 2roqA4 PRO 147 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2roqA4 PRO 147 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 2roqA4 MET 148 H -0.01 0.12 -0.35 -0.55 8.47 7.68 2roqA4 MET 148 HA -0.01 0.17 0.68 -0.75 4.52 4.61 2roqA4 MET 148 HB2 -0.01 -0.00 -0.00 -0.04 2.15 2.10 2roqA4 MET 148 HB3 -0.01 0.04 -0.06 -0.04 2.03 1.97 2roqA4 MET 148 HG2 -0.00 0.02 0.02 -0.04 2.63 2.63 2roqA4 MET 148 HG3 -0.00 0.02 -0.07 -0.04 2.56 2.46 2roqA4 MET 148 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.05 2roqA4 GLN 149 H -0.01 0.30 -0.52 -0.55 8.47 7.70 2roqA4 GLN 149 HA -0.01 0.09 0.57 -0.75 4.36 4.26 2roqA4 GLN 149 HB2 -0.02 0.00 -0.06 -0.04 2.15 2.04 2roqA4 GLN 149 HB3 -0.02 0.10 -0.05 -0.04 2.02 2.01 2roqA4 GLN 149 HG2 -0.03 0.13 -0.03 -0.04 2.40 2.43 2roqA4 GLN 149 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.30 2roqA4 GLN 149 HE21 -0.03 -0.11 -0.06 -0.04 6.97 6.73 2roqA4 GLN 149 HE22 -0.03 0.03 -0.09 -0.04 7.69 7.57 2roqA4 THR 150 H -0.01 0.09 -0.40 -0.55 8.28 7.41 2roqA4 THR 150 HA -0.01 0.14 0.41 -0.75 4.39 4.17 2roqA4 THR 150 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 2roqA4 THR 150 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 2roqA4 ALA 151 H -0.01 -0.02 -0.04 -0.55 8.40 7.78 2roqA4 ALA 151 HA -0.02 0.29 0.89 -0.75 4.34 4.74 2roqA4 ALA 151 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 2roqA4 ALA 152 H -0.01 -0.03 -0.01 -0.55 8.40 7.81 2roqA4 ALA 152 HA 0.00 0.14 0.60 -0.75 4.34 4.34 2roqA4 ALA 152 HB3 0.00 -0.00 0.18 -0.04 1.41 1.55 2roqA4 ASN 153 H -0.01 0.05 -0.82 -0.55 8.53 7.20 2roqA4 ASN 153 HA 0.00 0.08 0.38 -0.75 4.76 4.47 2roqA4 ASN 153 HB2 -0.03 -0.03 -0.05 -0.04 2.88 2.73 2roqA4 ASN 153 HB3 -0.02 0.10 0.11 -0.04 2.79 2.94 2roqA4 ASN 153 HD21 -0.02 -0.21 -1.10 -0.04 7.03 5.66 2roqA4 ASN 153 HD22 -0.03 0.15 -0.24 -0.04 7.74 7.57 2roqA4 LEU 154 H -0.02 0.24 -0.16 -0.55 8.37 7.89 2roqA4 LEU 154 HA -0.02 0.08 0.33 -0.75 4.35 3.98 2roqA4 LEU 154 HB2 -0.03 0.04 0.01 -0.04 1.64 1.62 2roqA4 LEU 154 HB3 -0.08 0.05 0.05 -0.04 1.64 1.61 2roqA4 LEU 154 HG -0.06 0.03 0.02 -0.04 1.64 1.59 2roqA4 LEU 154 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 2roqA4 LEU 154 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 2roqA4 ASP 155 H 0.01 0.05 -0.68 -0.55 8.40 7.23 2roqA4 ASP 155 HA 0.04 0.12 0.50 -0.75 4.63 4.53 2roqA4 ASP 155 HB2 0.02 -0.01 0.19 -0.04 2.71 2.87 2roqA4 ASP 155 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 2roqA4 GLU 156 H 0.02 0.81 0.13 -0.55 8.60 9.02 2roqA4 GLU 156 HA 0.00 0.02 0.37 -0.75 4.29 3.93 2roqA4 GLU 156 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 2roqA4 GLU 156 HB3 0.01 0.12 0.14 -0.04 1.99 2.21 2roqA4 GLU 156 HG2 -0.02 0.02 -0.29 -0.04 2.34 2.01 2roqA4 GLU 156 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2roqA4 VAL 157 H 0.05 0.52 -0.25 -0.55 8.24 8.00 2roqA4 VAL 157 HA -0.05 0.01 0.31 -0.75 4.13 3.65 2roqA4 VAL 157 HB 0.22 -0.06 -0.06 -0.04 2.12 2.18 2roqA4 VAL 157 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 2roqA4 VAL 157 HG23 0.24 -0.04 -0.15 -0.04 0.95 0.96 2roqA4 CYS 158 H 0.11 0.23 -0.65 -0.55 8.50 7.64 2roqA4 CYS 158 HA 0.29 0.00 0.46 -0.75 4.58 4.58 2roqA4 CYS 158 HB2 0.12 0.11 0.18 -0.04 2.97 3.33 2roqA4 CYS 158 HB3 0.06 0.10 0.31 -0.04 2.97 3.40 2roqA4 GLU 159 H 0.02 0.68 0.05 -0.55 8.60 8.81 2roqA4 GLU 159 HA -0.02 0.04 0.36 -0.75 4.29 3.92 2roqA4 GLU 159 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.01 2roqA4 GLU 159 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2roqA4 GLU 159 HG2 0.00 0.19 0.23 -0.04 2.34 2.71 2roqA4 GLU 159 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 2roqA4 ALA 160 H -0.02 0.55 -0.20 -0.55 8.40 8.18 2roqA4 ALA 160 HA -0.03 0.02 0.33 -0.75 4.34 3.90 2roqA4 ALA 160 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 2roqA4 HIS 161 H -0.07 0.45 -0.29 -0.55 8.41 7.96 2roqA4 HIS 161 HA -0.26 -0.03 0.34 -0.75 4.63 3.93 2roqA4 HIS 161 HB2 -0.37 0.34 0.25 -0.04 3.26 3.44 2roqA4 HIS 161 HB3 -0.42 0.01 0.02 -0.04 3.20 2.76 2roqA4 HIS 161 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.80 2roqA4 HIS 161 HE1 -0.64 -0.07 -0.27 -0.04 7.75 6.73 2roqA4 LEU 162 H -0.08 0.61 -0.03 -0.55 8.37 8.33 2roqA4 LEU 162 HA -0.25 -0.01 0.33 -0.75 4.35 3.66 2roqA4 LEU 162 HB2 -0.07 0.15 0.16 -0.04 1.64 1.84 2roqA4 LEU 162 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.49 2roqA4 LEU 162 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 2roqA4 LEU 162 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.77 2roqA4 LEU 162 HD23 -0.12 -0.00 0.05 -0.04 0.89 0.77 2roqA4 ALA 163 H -0.07 0.53 -0.25 -0.55 8.40 8.06 2roqA4 ALA 163 HA -0.04 0.01 0.31 -0.75 4.34 3.86 2roqA4 ALA 163 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2roqA4 THR 164 H -0.07 0.52 -0.13 -0.55 8.28 8.05 2roqA4 THR 164 HA 0.05 0.01 0.39 -0.75 4.39 4.09 2roqA4 THR 164 HB 0.04 0.00 0.02 -0.04 4.32 4.35 2roqA4 THR 164 HG23 0.28 -0.03 -0.05 -0.04 1.22 1.38 2roqA4 LEU 165 H -0.45 0.77 -0.11 -0.55 8.37 8.03 2roqA4 LEU 165 HA -0.48 -0.03 0.41 -0.75 4.35 3.50 2roqA4 LEU 165 HB2 -0.53 0.10 0.16 -0.04 1.64 1.32 2roqA4 LEU 165 HB3 -0.71 0.06 -0.04 -0.04 1.64 0.90 2roqA4 LEU 165 HG -2.67 -0.08 -0.02 -0.04 1.64 -1.17 2roqA4 LEU 165 HD13 -0.89 -0.03 -0.29 -0.04 0.93 -0.32 2roqA4 LEU 165 HD23 -1.53 -0.00 -0.02 -0.04 0.89 -0.71 2roqA4 LEU 166 H -0.13 0.77 0.04 -0.55 8.37 8.51 2roqA4 LEU 166 HA 0.07 0.09 0.12 -0.75 4.35 3.87 2roqA4 LEU 166 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 2roqA4 LEU 166 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2roqA4 LEU 166 HG -0.02 -0.04 -0.02 -0.04 1.64 1.51 2roqA4 LEU 166 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2roqA4 LEU 166 HD23 -0.11 -0.06 -0.01 -0.04 0.89 0.68 2roqA4 GLU 167 H 0.01 0.16 -0.97 -0.55 8.60 7.26 2roqA4 GLU 167 HA 0.04 0.02 0.51 -0.75 4.29 4.10 2roqA4 GLU 167 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2roqA4 GLU 167 HB3 0.07 0.11 0.19 -0.04 1.99 2.31 2roqA4 GLU 167 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 2roqA4 GLU 167 HG3 0.05 -0.09 -0.02 -0.04 2.34 2.23 2roqA4 GLN 168 H 0.15 0.39 -0.08 -0.55 8.47 8.38 2roqA4 GLN 168 HA 0.10 0.09 0.76 -0.75 4.36 4.54 2roqA4 GLN 168 HB2 0.34 0.08 0.19 -0.04 2.15 2.72 2roqA4 GLN 168 HB3 0.18 -0.06 -0.00 -0.04 2.02 2.09 2roqA4 GLN 168 HG2 0.13 0.01 -0.08 -0.04 2.40 2.42 2roqA4 GLN 168 HG3 0.23 -0.04 -0.01 -0.04 2.39 2.53 2roqA4 GLN 168 HE21 0.08 0.03 -0.03 -0.04 6.97 7.01 2roqA4 GLN 168 HE22 0.06 -0.06 -0.04 -0.04 7.69 7.61 2roqA4 GLN 169 H 0.21 0.69 0.09 -0.55 8.47 8.91 2roqA4 GLN 169 HA -0.02 0.18 0.85 -0.75 4.36 4.62 2roqA4 GLN 169 HB2 -0.36 -0.06 0.05 -0.04 2.15 1.74 2roqA4 GLN 169 HB3 -0.60 -0.02 0.03 -0.04 2.02 1.39 2roqA4 GLN 169 HG2 -0.24 0.02 -0.04 -0.04 2.40 2.10 2roqA4 GLN 169 HG3 -0.08 0.13 0.05 -0.04 2.39 2.45 2roqA4 GLN 169 HE21 -0.14 0.06 0.03 -0.04 6.97 6.89 2roqA4 GLN 169 HE22 -0.03 -0.29 0.19 -0.04 7.69 7.52 2roqA4 PRO 170 HA 0.07 -0.01 0.46 -0.51 4.44 4.45 2roqA4 PRO 170 HB2 0.10 -0.06 0.05 -0.04 2.28 2.33 2roqA4 PRO 170 HB3 0.06 0.26 0.18 -0.04 2.02 2.47 2roqA4 PRO 170 HG2 0.06 -0.04 -0.01 -0.04 2.03 2.00 2roqA4 PRO 170 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 2roqA4 PRO 170 HD2 0.03 0.11 0.03 -0.04 3.68 3.82 2roqA4 PRO 170 HD3 0.05 0.22 -0.49 -0.04 3.65 3.39 2roqA4 HIS 171 H 0.05 0.12 -0.55 -0.55 8.41 7.48 2roqA4 HIS 171 HA -0.02 0.06 0.65 -0.75 4.63 4.56 2roqA4 HIS 171 HB2 -0.01 -0.05 -0.23 -0.04 3.26 2.93 2roqA4 HIS 171 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.08 2roqA4 HIS 171 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2roqA4 HIS 171 HE1 -0.01 0.04 0.09 -0.04 7.75 7.83 2roqA4 GLY 172 H -0.16 0.14 0.18 -0.55 8.43 8.04 2roqA4 GLY 172 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 2roqA4 GLY 172 HA3 -0.09 0.20 0.79 -0.51 4.01 4.40 2roqA4 PRO 173 HA -0.20 0.01 0.42 -0.51 4.44 4.16 2roqA4 PRO 173 HB2 -0.32 0.04 0.13 -0.04 2.28 2.08 2roqA4 PRO 173 HB3 -0.22 0.05 0.14 -0.04 2.02 1.96 2roqA4 PRO 173 HG2 -0.22 -0.03 0.21 -0.04 2.03 1.95 2roqA4 PRO 173 HG3 -0.68 0.10 0.18 -0.04 2.03 1.59 2roqA4 PRO 173 HD2 -0.07 0.10 0.25 -0.04 3.68 3.91 2roqA4 PRO 173 HD3 -0.10 0.08 0.20 -0.04 3.65 3.80 2roqA4 TYR 174 H -0.17 0.12 0.48 -0.55 8.29 8.17 2roqA4 TYR 174 HA -0.48 0.26 0.95 -0.75 4.56 4.53 2roqA4 TYR 174 HB2 -0.18 0.17 0.19 -0.04 3.06 3.20 2roqA4 TYR 174 HB3 -0.15 -0.08 -0.01 -0.04 2.98 2.69 2roqA4 TYR 174 HD2 -0.06 -0.03 0.16 -0.04 7.15 7.18 2roqA4 TYR 174 HE2 0.14 0.11 -0.07 -0.04 6.85 6.98 2roqA4 TYR 175 H 0.23 0.33 0.32 -0.55 8.29 8.61 2roqA4 TYR 175 HA 0.15 0.36 1.13 -0.75 4.56 5.45 2roqA4 TYR 175 HB2 0.12 -0.05 -0.01 -0.04 3.06 3.09 2roqA4 TYR 175 HB3 0.12 0.01 0.10 -0.04 2.98 3.17 2roqA4 TYR 175 HD2 0.10 -0.01 -0.19 -0.04 7.15 7.01 2roqA4 TYR 175 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2roqA4 LEU 176 H 0.23 0.50 0.45 -0.55 8.37 9.00 2roqA4 LEU 176 HA 0.17 0.25 0.71 -0.75 4.35 4.72 2roqA4 LEU 176 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 2roqA4 LEU 176 HB3 0.10 -0.07 0.19 -0.04 1.64 1.81 2roqA4 LEU 176 HG 0.02 0.12 0.24 -0.04 1.64 1.98 2roqA4 LEU 176 HD13 -0.14 -0.02 -0.29 -0.04 0.93 0.45 2roqA4 LEU 176 HD23 -0.29 -0.04 -0.03 -0.04 0.89 0.50 2roqA4 LEU 177 H 0.20 0.25 0.35 -0.55 8.37 8.62 2roqA4 LEU 177 HA 0.20 0.29 0.93 -0.75 4.35 5.01 2roqA4 LEU 177 HB2 0.22 0.03 -0.19 -0.04 1.64 1.66 2roqA4 LEU 177 HB3 0.30 -0.05 -0.08 -0.04 1.64 1.77 2roqA4 LEU 177 HG 0.22 -0.08 0.02 -0.04 1.64 1.75 2roqA4 LEU 177 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 2roqA4 LEU 177 HD23 0.25 0.01 -0.11 -0.04 0.89 1.00 2roqA4 GLY 178 H 0.21 0.22 0.09 -0.55 8.43 8.40 2roqA4 GLY 178 HA2 0.28 0.43 0.98 -0.51 4.01 5.19 2roqA4 GLY 178 HA3 0.15 -0.03 0.35 -0.51 4.01 3.97 2roqA4 TYR 179 H 0.23 0.32 0.16 -0.55 8.29 8.46 2roqA4 TYR 179 HA 0.06 0.11 0.78 -0.75 4.56 4.76 2roqA4 TYR 179 HB2 0.14 0.13 -0.12 -0.04 3.06 3.17 2roqA4 TYR 179 HB3 0.33 0.02 0.04 -0.04 2.98 3.33 2roqA4 TYR 179 HD2 0.11 -0.05 0.04 -0.04 7.15 7.21 2roqA4 TYR 179 HE2 0.03 -0.01 0.02 -0.04 6.85 6.85 2roqA4 SER 180 H 0.08 0.19 0.07 -0.55 8.46 8.26 2roqA4 SER 180 HA -0.06 0.02 0.44 -0.75 4.49 4.14 2roqA4 SER 180 HB2 -0.71 0.07 0.03 -0.04 3.95 3.30 2roqA4 SER 180 HB3 -0.65 0.13 0.12 -0.04 3.93 3.49 2roqA4 LEU 181 H -0.27 0.39 0.53 -0.55 8.37 8.47 2roqA4 LEU 181 HA -0.09 0.10 0.64 -0.75 4.35 4.25 2roqA4 LEU 181 HB2 -0.27 0.09 0.30 -0.04 1.64 1.72 2roqA4 LEU 181 HB3 -0.21 0.08 0.13 -0.04 1.64 1.60 2roqA4 LEU 181 HG -0.17 0.01 0.11 -0.04 1.64 1.54 2roqA4 LEU 181 HD13 -0.09 -0.00 0.16 -0.04 0.93 0.95 2roqA4 LEU 181 HD23 -0.14 0.03 -0.18 -0.04 0.89 0.57 2roqA4 GLY 182 H -0.07 0.32 -0.44 -0.55 8.43 7.70 2roqA4 GLY 182 HA2 -0.13 0.10 0.36 -0.51 4.01 3.83 2roqA4 GLY 182 HA3 0.03 -0.14 0.26 -0.51 4.01 3.65 2roqA4 GLY 183 H -0.07 0.25 -0.89 -0.55 8.43 7.17 2roqA4 GLY 183 HA2 -0.13 -0.02 0.16 -0.51 4.01 3.51 2roqA4 GLY 183 HA3 -0.24 0.16 0.19 -0.51 4.01 3.61 2roqA4 THR 184 H -0.44 0.19 0.05 -0.55 8.28 7.53 2roqA4 THR 184 HA -0.58 0.10 0.49 -0.75 4.39 3.64 2roqA4 THR 184 HB -0.28 0.06 0.00 -0.04 4.32 4.07 2roqA4 THR 184 HG23 -0.81 0.06 0.05 -0.04 1.22 0.47 2roqA4 LEU 185 H -0.26 0.36 -0.25 -0.55 8.37 7.67 2roqA4 LEU 185 HA -0.27 0.08 0.44 -0.75 4.35 3.85 2roqA4 LEU 185 HB2 -0.33 0.00 0.02 -0.04 1.64 1.29 2roqA4 LEU 185 HB3 -0.33 -0.07 0.04 -0.04 1.64 1.23 2roqA4 LEU 185 HG -1.32 0.01 -0.23 -0.04 1.64 0.05 2roqA4 LEU 185 HD13 -0.73 -0.02 -0.09 -0.04 0.93 0.05 2roqA4 LEU 185 HD23 -0.60 0.01 -0.13 -0.04 0.89 0.13 2roqA4 ALA 186 H -0.23 0.29 0.07 -0.55 8.40 7.99 2roqA4 ALA 186 HA 0.03 -0.02 0.30 -0.75 4.34 3.90 2roqA4 ALA 186 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 2roqA4 GLN 187 H -0.18 0.35 -0.58 -0.55 8.47 7.50 2roqA4 GLN 187 HA -0.19 0.00 0.37 -0.75 4.36 3.79 2roqA4 GLN 187 HB2 -0.19 0.04 0.11 -0.04 2.15 2.08 2roqA4 GLN 187 HB3 -0.24 0.02 0.18 -0.04 2.02 1.94 2roqA4 GLN 187 HG2 -0.14 -0.06 -0.16 -0.04 2.40 2.00 2roqA4 GLN 187 HG3 -0.09 0.04 -0.17 -0.04 2.39 2.13 2roqA4 GLN 187 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 2roqA4 GLN 187 HE22 0.06 -0.05 -0.10 -0.04 7.69 7.55 2roqA4 GLY 188 H -0.16 0.58 -0.03 -0.55 8.43 8.27 2roqA4 GLY 188 HA2 -0.07 -0.10 0.44 -0.51 4.01 3.76 2roqA4 GLY 188 HA3 -0.08 0.11 0.30 -0.51 4.01 3.83 2roqA4 ILE 189 H -0.07 0.56 -0.14 -0.55 8.25 8.05 2roqA4 ILE 189 HA -0.02 -0.00 0.40 -0.75 4.18 3.80 2roqA4 ILE 189 HB 0.19 -0.00 0.05 -0.04 1.89 2.09 2roqA4 ILE 189 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 2roqA4 ILE 189 HG13 -0.01 -0.08 0.09 -0.04 1.21 1.17 2roqA4 ILE 189 HG23 0.19 0.03 -0.05 -0.04 0.93 1.06 2roqA4 ILE 189 HD13 0.16 -0.01 0.05 -0.04 0.88 1.04 2roqA4 ALA 190 H -0.11 0.51 -0.36 -0.55 8.40 7.90 2roqA4 ALA 190 HA -0.18 -0.03 0.35 -0.75 4.34 3.73 2roqA4 ALA 190 HB3 -0.44 0.01 0.11 -0.04 1.41 1.06 2roqA4 ALA 191 H -0.15 0.65 -0.05 -0.55 8.40 8.31 2roqA4 ALA 191 HA 0.03 -0.06 0.37 -0.75 4.34 3.93 2roqA4 ALA 191 HB3 0.02 0.04 -0.10 -0.04 1.41 1.33 2roqA4 ARG 192 H -0.07 0.25 -0.78 -0.55 8.46 7.30 2roqA4 ARG 192 HA -0.06 0.06 0.47 -0.75 4.34 4.06 2roqA4 ARG 192 HB2 -0.06 0.11 0.26 -0.04 1.90 2.18 2roqA4 ARG 192 HB3 -0.06 -0.04 0.11 -0.04 1.80 1.77 2roqA4 ARG 192 HG2 -0.07 0.03 -0.03 -0.04 1.67 1.55 2roqA4 ARG 192 HG3 -0.06 -0.07 -0.05 -0.04 1.67 1.45 2roqA4 ARG 192 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2roqA4 ARG 192 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.03 2roqA4 LEU 193 H -0.08 0.56 0.12 -0.55 8.37 8.42 2roqA4 LEU 193 HA -0.07 0.04 0.40 -0.75 4.35 3.98 2roqA4 LEU 193 HB2 -0.11 0.01 0.07 -0.04 1.64 1.58 2roqA4 LEU 193 HB3 -0.12 -0.03 0.11 -0.04 1.64 1.56 2roqA4 LEU 193 HG -0.19 -0.06 -0.08 -0.04 1.64 1.26 2roqA4 LEU 193 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2roqA4 LEU 193 HD23 -0.06 0.01 -0.38 -0.04 0.89 0.41 2roqA4 ARG 194 H -0.05 0.16 -0.83 -0.55 8.46 7.19 2roqA4 ARG 194 HA -0.03 0.19 0.54 -0.75 4.34 4.29 2roqA4 ARG 194 HB2 -0.00 0.04 0.04 -0.04 1.90 1.93 2roqA4 ARG 194 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 2roqA4 ARG 194 HG2 0.06 0.07 0.06 -0.04 1.67 1.82 2roqA4 ARG 194 HG3 0.26 -0.11 -0.07 -0.04 1.67 1.71 2roqA4 ARG 194 HD2 0.15 -0.29 -0.08 -0.04 3.22 2.96 2roqA4 ARG 194 HD3 0.09 0.12 -0.08 -0.04 3.22 3.31 2roqA4 ALA 195 H -0.02 0.42 -0.12 -0.55 8.40 8.12 2roqA4 ALA 195 HA -0.02 0.14 0.82 -0.75 4.34 4.53 2roqA4 ALA 195 HB3 -0.03 0.03 0.13 -0.04 1.41 1.49 2roqA4 ARG 196 H -0.04 0.35 -0.08 -0.55 8.46 8.14 2roqA4 ARG 196 HA -0.03 0.01 0.41 -0.75 4.34 3.97 2roqA4 ARG 196 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 2roqA4 ARG 196 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.67 2roqA4 ARG 196 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 2roqA4 ARG 196 HG3 -0.05 0.07 -0.10 -0.04 1.67 1.55 2roqA4 ARG 196 HD2 -0.05 -0.07 -0.10 -0.04 3.22 2.96 2roqA4 ARG 196 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 2roqA4 GLY 197 H -0.03 0.01 -0.75 -0.55 8.43 7.11 2roqA4 GLY 197 HA2 -0.02 0.00 0.17 -0.51 4.01 3.65 2roqA4 GLY 197 HA3 -0.01 0.16 0.90 -0.51 4.01 4.56 2roqA4 GLU 198 H -0.06 0.07 0.01 -0.55 8.60 8.08 2roqA4 GLU 198 HA -0.25 0.15 0.92 -0.75 4.29 4.35 2roqA4 GLU 198 HB2 -0.07 0.10 -0.04 -0.04 2.09 2.03 2roqA4 GLU 198 HB3 -0.11 0.01 0.08 -0.04 1.99 1.93 2roqA4 GLU 198 HG2 -0.06 -0.09 -0.17 -0.04 2.34 1.98 2roqA4 GLU 198 HG3 -0.05 -0.09 -0.06 -0.04 2.34 2.09 2roqA4 GLN 199 H -0.20 0.13 0.18 -0.55 8.47 8.04 2roqA4 GLN 199 HA -0.05 0.17 0.95 -0.75 4.36 4.67 2roqA4 GLN 199 HB2 -0.05 0.04 -0.04 -0.04 2.15 2.06 2roqA4 GLN 199 HB3 -0.08 0.00 0.01 -0.04 2.02 1.91 2roqA4 GLN 199 HG2 -0.15 -0.02 0.21 -0.04 2.40 2.40 2roqA4 GLN 199 HG3 -0.09 -0.01 -0.32 -0.04 2.39 1.93 2roqA4 GLN 199 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2roqA4 GLN 199 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 2roqA4 VAL 200 H -0.01 0.19 0.18 -0.55 8.24 8.04 2roqA4 VAL 200 HA -0.03 0.07 0.99 -0.75 4.13 4.41 2roqA4 VAL 200 HB -0.03 -0.01 -0.09 -0.04 2.12 1.96 2roqA4 VAL 200 HG13 -0.06 0.03 -0.22 -0.04 0.97 0.68 2roqA4 VAL 200 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 2roqA4 ALA 201 H -0.11 0.22 0.38 -0.55 8.40 8.35 2roqA4 ALA 201 HA 0.03 0.10 0.55 -0.75 4.34 4.26 2roqA4 ALA 201 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.22 2roqA4 PHE 202 H 0.17 0.50 0.26 -0.55 8.34 8.71 2roqA4 PHE 202 HA 0.12 0.36 0.59 -0.75 4.62 4.94 2roqA4 PHE 202 HB2 0.18 0.06 -0.40 -0.04 3.15 2.94 2roqA4 PHE 202 HB3 0.16 -0.12 -0.05 -0.04 3.06 3.01 2roqA4 PHE 202 HD2 0.10 0.05 -0.14 -0.04 7.28 7.25 2roqA4 PHE 202 HE2 0.08 -0.05 -0.32 -0.04 7.38 7.04 2roqA4 PHE 202 HZ 0.06 -0.05 -0.18 -0.04 7.32 7.11 2roqA4 LEU 203 H -0.08 0.45 0.28 -0.55 8.37 8.48 2roqA4 LEU 203 HA 0.11 0.20 1.07 -0.75 4.35 4.98 2roqA4 LEU 203 HB2 -0.28 -0.04 0.16 -0.04 1.64 1.44 2roqA4 LEU 203 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.52 2roqA4 LEU 203 HG -0.08 -0.05 -0.43 -0.04 1.64 1.05 2roqA4 LEU 203 HD13 -0.54 0.02 -0.09 -0.04 0.93 0.28 2roqA4 LEU 203 HD23 -0.13 0.03 -0.08 -0.04 0.89 0.66 2roqA4 GLY 204 H 0.24 0.57 0.22 -0.55 8.43 8.91 2roqA4 GLY 204 HA2 0.25 -0.17 0.61 -0.51 4.01 4.19 2roqA4 GLY 204 HA3 0.23 0.05 0.39 -0.51 4.01 4.17 2roqA4 LEU 205 H 0.18 0.26 0.15 -0.55 8.37 8.41 2roqA4 LEU 205 HA 0.12 0.03 0.72 -0.75 4.35 4.46 2roqA4 LEU 205 HB2 0.06 -0.06 -0.05 -0.04 1.64 1.55 2roqA4 LEU 205 HB3 0.01 0.01 -0.20 -0.04 1.64 1.43 2roqA4 LEU 205 HG 0.03 0.07 -0.89 -0.04 1.64 0.82 2roqA4 LEU 205 HD13 0.05 -0.03 0.05 -0.04 0.93 0.96 2roqA4 LEU 205 HD23 -0.09 0.04 -0.19 -0.04 0.89 0.61 2roqA4 LEU 206 H 0.13 0.13 -0.18 -0.55 8.37 7.91 2roqA4 LEU 206 HA 0.24 0.13 0.89 -0.75 4.35 4.85 2roqA4 LEU 206 HB2 0.14 0.32 0.15 -0.04 1.64 2.21 2roqA4 LEU 206 HB3 0.12 -0.17 -0.00 -0.04 1.64 1.55 2roqA4 LEU 206 HG -0.47 -0.01 0.04 -0.04 1.64 1.16 2roqA4 LEU 206 HD13 -0.04 0.06 -0.08 -0.04 0.93 0.82 2roqA4 LEU 206 HD23 -0.33 -0.00 -0.04 -0.04 0.89 0.48 2roqA4 ASP 207 H 0.26 0.30 0.28 -0.55 8.40 8.69 2roqA4 ASP 207 HA 0.26 0.19 0.47 -0.75 4.63 4.79 2roqA4 ASP 207 HB2 0.18 0.17 0.17 -0.04 2.71 3.18 2roqA4 ASP 207 HB3 0.26 -0.05 0.25 -0.04 2.70 3.12 2roqA4 THR 208 H 0.18 0.04 -0.16 -0.55 8.28 7.79 2roqA4 THR 208 HA -0.19 0.11 0.67 -0.75 4.39 4.21 2roqA4 THR 208 HB -0.02 -0.07 -0.21 -0.04 4.32 3.98 2roqA4 THR 208 HG23 0.09 0.01 -0.16 -0.04 1.22 1.11 2roqA4 TRP 209 H -0.55 0.27 0.05 -0.55 7.97 7.20 2roqA4 TRP 209 HA 0.07 0.09 0.47 -0.75 4.62 4.49 2roqA4 TRP 209 HB2 0.02 0.17 -0.12 -0.04 3.23 3.26 2roqA4 TRP 209 HB3 0.04 -0.03 -0.04 -0.04 3.23 3.16 2roqA4 TRP 209 HD1 0.06 0.13 -0.53 -0.04 7.22 6.84 2roqA4 TRP 209 HE1 -0.03 0.06 0.06 -0.04 10.20 10.26 2roqA4 TRP 209 HE3 -0.01 0.39 -0.24 -0.04 7.59 7.70 2roqA4 TRP 209 HZ2 -0.10 -0.04 0.04 -0.04 7.44 7.30 2roqA4 TRP 209 HZ3 -0.04 0.16 -0.05 -0.04 7.13 7.15 2roqA4 TRP 209 HH2 -0.08 0.27 -0.06 -0.04 7.19 7.28 2roqA4 PRO 210 HA 0.16 0.11 0.34 -0.51 4.44 4.54 2roqA4 PRO 210 HB2 0.28 0.14 -0.08 -0.04 2.28 2.58 2roqA4 PRO 210 HB3 0.25 -0.01 0.03 -0.04 2.02 2.24 2roqA4 PRO 210 HG2 0.27 0.05 -0.12 -0.04 2.03 2.19 2roqA4 PRO 210 HG3 0.27 0.02 -0.02 -0.04 2.03 2.25 2roqA4 PRO 210 HD2 0.35 0.05 0.09 -0.04 3.68 4.13 2roqA4 PRO 210 HD3 0.25 0.10 0.06 -0.04 3.65 4.02 2roqA4 PRO 211 HA 0.16 0.09 0.38 -0.51 4.44 4.56 2roqA4 PRO 211 HB2 0.08 0.05 0.06 -0.04 2.28 2.43 2roqA4 PRO 211 HB3 0.06 0.05 0.00 -0.04 2.02 2.10 2roqA4 PRO 211 HG2 0.13 0.02 0.16 -0.04 2.03 2.29 2roqA4 PRO 211 HG3 0.07 0.05 0.10 -0.04 2.03 2.22 2roqA4 PRO 211 HD2 0.19 0.04 0.16 -0.04 3.68 4.03 2roqA4 PRO 211 HD3 0.11 0.12 0.13 -0.04 3.65 3.97 2roqA4 GLU 212 H 0.29 0.35 0.21 -0.55 8.60 8.89 2roqA4 GLU 212 HA 0.11 0.08 0.33 -0.75 4.29 4.06 2roqA4 GLU 212 HB2 0.20 0.08 -0.65 -0.04 2.09 1.68 2roqA4 GLU 212 HB3 0.10 -0.08 -0.05 -0.04 1.99 1.91 2roqA4 GLU 212 HG2 0.10 -0.05 0.17 -0.04 2.34 2.52 2roqA4 GLU 212 HG3 0.19 0.13 0.10 -0.04 2.34 2.71 2roqA4 THR 213 H 0.02 0.15 0.11 -0.55 8.28 8.02 2roqA4 THR 213 HA -0.05 0.11 0.40 -0.75 4.39 4.09 2roqA4 THR 213 HB -0.13 -0.13 -0.10 -0.04 4.32 3.92 2roqA4 THR 213 HG23 -0.04 0.02 0.03 -0.04 1.22 1.18 2roqA4 GLN 214 H -0.18 0.28 -0.03 -0.55 8.47 8.00 2roqA4 GLN 214 HA -1.00 0.23 0.26 -0.75 4.36 3.09 2roqA4 GLN 214 HB2 -0.44 -0.23 -0.39 -0.04 2.15 1.05 2roqA4 GLN 214 HB3 -0.71 -0.37 0.05 -0.04 2.02 0.95 2roqA4 GLN 214 HG2 -0.98 -0.13 0.14 -0.04 2.40 1.38 2roqA4 GLN 214 HG3 -0.97 0.30 0.28 -0.04 2.39 1.96 2roqA4 GLN 214 HE21 -0.48 0.07 0.06 -0.04 6.97 6.58 2roqA4 GLN 214 HE22 -0.29 -0.05 0.06 -0.04 7.69 7.37 2roqA4 ASN 215 H -1.01 0.02 0.11 -0.55 8.53 7.10 2roqA4 ASN 215 HA -0.17 0.33 0.84 -0.75 4.76 5.00 2roqA4 ASN 215 HB2 -0.07 0.12 -0.01 -0.04 2.88 2.88 2roqA4 ASN 215 HB3 -0.46 -0.12 0.16 -0.04 2.79 2.33 2roqA4 ASN 215 HD21 0.09 0.07 -0.04 -0.04 7.03 7.12 2roqA4 ASN 215 HD22 0.11 -0.07 -0.13 -0.04 7.74 7.60 2roqA4 TRP 216 H -0.53 0.05 0.16 -0.55 7.97 7.11 2roqA4 TRP 216 HA -0.10 0.27 0.76 -0.75 4.62 4.80 2roqA4 TRP 216 HB2 -0.05 0.09 0.05 -0.04 3.23 3.28 2roqA4 TRP 216 HB3 -0.05 -0.01 0.00 -0.04 3.23 3.13 2roqA4 TRP 216 HD1 -0.06 0.03 0.05 -0.04 7.22 7.20 2roqA4 TRP 216 HE1 -0.11 0.05 0.05 -0.04 10.20 10.16 2roqA4 TRP 216 HE3 -0.06 0.08 -0.44 -0.04 7.59 7.13 2roqA4 TRP 216 HZ2 -0.09 0.03 0.02 -0.04 7.44 7.36 2roqA4 TRP 216 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.04 2roqA4 TRP 216 HH2 -0.03 0.00 -0.01 -0.04 7.19 7.12 2roqA4 GLN 217 H -1.30 -0.10 0.04 -0.55 8.47 6.57 2roqA4 GLN 217 HA -0.58 0.16 0.42 -0.75 4.36 3.60 2roqA4 GLN 217 HB2 -1.16 -0.06 0.15 -0.04 2.15 1.04 2roqA4 GLN 217 HB3 -0.61 -0.21 -0.06 -0.04 2.02 1.09 2roqA4 GLN 217 HG2 -1.00 0.04 0.01 -0.04 2.40 1.42 2roqA4 GLN 217 HG3 -2.60 -0.01 0.04 -0.04 2.39 -0.22 2roqA4 GLN 217 HE21 -0.22 0.42 0.13 -0.04 6.97 7.26 2roqA4 GLN 217 HE22 -0.48 -0.08 0.07 -0.04 7.69 7.17 2roqA4 GLU 218 H -0.43 -0.08 -0.42 -0.55 8.60 7.12 2roqA4 GLU 218 HA -0.20 0.04 0.07 -0.75 4.29 3.45 2roqA4 GLU 218 HB2 -0.09 0.20 -0.08 -0.04 2.09 2.08 2roqA4 GLU 218 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 2roqA4 GLU 218 HG2 -0.10 0.09 -0.16 -0.04 2.34 2.12 2roqA4 GLU 218 HG3 -0.10 -0.11 -0.73 -0.04 2.34 1.37 2roqA4 LYS 219 H -0.29 -0.01 -0.30 -0.55 8.42 7.27 2roqA4 LYS 219 HA -0.17 0.02 0.25 -0.75 4.32 3.67 2roqA4 LYS 219 HB2 -0.10 -0.07 -0.27 -0.04 1.87 1.39 2roqA4 LYS 219 HB3 -0.08 0.23 0.29 -0.04 1.79 2.19 2roqA4 LYS 219 HG2 -0.07 -0.05 0.09 -0.04 1.46 1.38 2roqA4 LYS 219 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 2roqA4 LYS 219 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 2roqA4 LYS 219 HD3 -0.04 0.02 0.04 -0.04 1.68 1.65 2roqA4 LYS 219 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2roqA4 LYS 219 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2roqA4 GLU 220 H -0.24 -0.01 -0.21 -0.55 8.60 7.58 2roqA4 GLU 220 HA -0.07 0.27 0.78 -0.75 4.29 4.52 2roqA4 GLU 220 HB2 -0.18 0.04 0.01 -0.04 2.09 1.91 2roqA4 GLU 220 HB3 -0.06 -0.12 -0.03 -0.04 1.99 1.74 2roqA4 GLU 220 HG2 0.02 -0.08 0.06 -0.04 2.34 2.30 2roqA4 GLU 220 HG3 -0.02 0.04 0.04 -0.04 2.34 2.37 2roqA4 ALA 221 H -0.14 0.08 -0.14 -0.55 8.40 7.65 2roqA4 ALA 221 HA -0.08 0.08 0.38 -0.75 4.34 3.97 2roqA4 ALA 221 HB3 -0.09 0.04 0.11 -0.04 1.41 1.44 2roqA4 ASN 222 H -0.06 0.04 -0.59 -0.55 8.53 7.38 2roqA4 ASN 222 HA -0.02 0.17 0.64 -0.75 4.76 4.79 2roqA4 ASN 222 HB2 -0.02 0.02 0.05 -0.04 2.88 2.89 2roqA4 ASN 222 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.70 2roqA4 ASN 222 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.87 2roqA4 ASN 222 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 2roqA4 GLY 223 H -0.03 0.11 -0.36 -0.55 8.43 7.61 2roqA4 GLY 223 HA2 -0.00 0.20 0.76 -0.51 4.01 4.45 2roqA4 GLY 223 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 2roqA4 LEU 224 H 0.01 0.17 -0.17 -0.55 8.37 7.83 2roqA4 LEU 224 HA 0.06 -0.04 0.49 -0.75 4.35 4.11 2roqA4 LEU 224 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 2roqA4 LEU 224 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 2roqA4 LEU 224 HG -0.02 0.10 -0.16 -0.04 1.64 1.52 2roqA4 LEU 224 HD13 0.02 0.03 -0.04 -0.04 0.93 0.91 2roqA4 LEU 224 HD23 0.16 -0.04 -0.03 -0.04 0.89 0.93 2roqA4 ASP 225 H 0.09 0.13 0.29 -0.55 8.40 8.37 2roqA4 ASP 225 HA 0.03 0.19 0.40 -0.75 4.63 4.51 2roqA4 ASP 225 HB2 0.08 0.08 0.24 -0.04 2.71 3.07 2roqA4 ASP 225 HB3 0.04 -0.31 0.08 -0.04 2.70 2.47 2roqA4 PRO 226 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2roqA4 PRO 226 HB2 0.00 0.02 0.08 -0.04 2.28 2.35 2roqA4 PRO 226 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 2roqA4 PRO 226 HG2 0.00 0.02 0.02 -0.04 2.03 2.04 2roqA4 PRO 226 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2roqA4 PRO 226 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2roqA4 PRO 226 HD3 0.02 0.25 0.20 -0.04 3.65 4.07 2roqA4 GLU 227 H 0.01 0.07 -0.65 -0.55 8.60 7.48 2roqA4 GLU 227 HA -0.02 0.17 0.53 -0.75 4.29 4.21 2roqA4 GLU 227 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 2roqA4 GLU 227 HB3 -0.05 0.05 -0.04 -0.04 1.99 1.91 2roqA4 GLU 227 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 2roqA4 GLU 227 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 2roqA4 VAL 228 H 0.01 0.23 -0.06 -0.55 8.24 7.87 2roqA4 VAL 228 HA -0.10 0.09 0.49 -0.75 4.13 3.86 2roqA4 VAL 228 HB -0.14 0.03 0.08 -0.04 2.12 2.05 2roqA4 VAL 228 HG13 0.21 0.03 0.01 -0.04 0.97 1.19 2roqA4 VAL 228 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 2roqA4 LEU 229 H 0.03 0.30 -0.21 -0.55 8.37 7.95 2roqA4 LEU 229 HA 0.03 0.07 0.45 -0.75 4.35 4.14 2roqA4 LEU 229 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 2roqA4 LEU 229 HB3 0.02 0.01 0.01 -0.04 1.64 1.65 2roqA4 LEU 229 HG 0.05 0.31 -0.05 -0.04 1.64 1.92 2roqA4 LEU 229 HD13 0.04 0.05 -0.06 -0.04 0.93 0.92 2roqA4 LEU 229 HD23 0.09 -0.04 -0.11 -0.04 0.89 0.79 2roqA4 ALA 230 H -0.01 0.35 -0.33 -0.55 8.40 7.87 2roqA4 ALA 230 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2roqA4 ALA 230 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 2roqA4 GLU 231 H -0.06 0.29 -0.48 -0.55 8.60 7.81 2roqA4 GLU 231 HA -0.08 0.09 0.50 -0.75 4.29 4.04 2roqA4 GLU 231 HB2 -0.10 0.17 0.17 -0.04 2.09 2.29 2roqA4 GLU 231 HB3 -0.15 -0.07 -0.05 -0.04 1.99 1.67 2roqA4 GLU 231 HG2 -0.12 -0.06 -0.00 -0.04 2.34 2.12 2roqA4 GLU 231 HG3 -0.08 -0.00 0.03 -0.04 2.34 2.24 2roqA4 ILE 232 H -0.09 0.49 -0.12 -0.55 8.25 7.98 2roqA4 ILE 232 HA -0.31 -0.01 0.41 -0.75 4.18 3.52 2roqA4 ILE 232 HB -0.10 0.12 0.16 -0.04 1.89 2.02 2roqA4 ILE 232 HG12 0.01 -0.09 0.02 -0.04 1.49 1.40 2roqA4 ILE 232 HG13 -0.01 0.08 0.14 -0.04 1.21 1.38 2roqA4 ILE 232 HG23 -0.64 -0.02 -0.11 -0.04 0.93 0.12 2roqA4 ILE 232 HD13 0.16 -0.04 -0.10 -0.04 0.88 0.86 2roqA4 ASN 233 H -0.10 0.59 -0.22 -0.55 8.53 8.26 2roqA4 ASN 233 HA -0.14 -0.00 0.52 -0.75 4.76 4.39 2roqA4 ASN 233 HB2 -0.05 0.01 0.08 -0.04 2.88 2.87 2roqA4 ASN 233 HB3 -0.04 0.14 0.10 -0.04 2.79 2.95 2roqA4 ASN 233 HD21 -0.15 -0.08 0.12 -0.04 7.03 6.88 2roqA4 ASN 233 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 2roqA4 ARG 234 H -0.08 0.39 -0.28 -0.55 8.46 7.94 2roqA4 ARG 234 HA -0.03 0.04 0.47 -0.75 4.34 4.07 2roqA4 ARG 234 HB2 -0.06 0.10 0.31 -0.04 1.90 2.21 2roqA4 ARG 234 HB3 -0.04 -0.03 -0.00 -0.04 1.80 1.69 2roqA4 ARG 234 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 2roqA4 ARG 234 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 2roqA4 ARG 234 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.11 2roqA4 ARG 234 HD3 -0.04 0.03 -0.17 -0.04 3.22 3.01 2roqA4 GLU 235 H -0.11 0.69 -0.08 -0.55 8.60 8.56 2roqA4 GLU 235 HA -0.03 0.10 0.49 -0.75 4.29 4.09 2roqA4 GLU 235 HB2 -0.15 0.22 0.18 -0.04 2.09 2.31 2roqA4 GLU 235 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.82 2roqA4 GLU 235 HG2 -0.12 -0.09 -0.03 -0.04 2.34 2.06 2roqA4 GLU 235 HG3 -0.06 0.02 0.11 -0.04 2.34 2.37 2roqA4 ARG 236 H -0.13 0.39 -0.26 -0.55 8.46 7.90 2roqA4 ARG 236 HA 0.05 0.05 0.62 -0.75 4.34 4.29 2roqA4 ARG 236 HB2 -0.18 0.28 0.27 -0.04 1.90 2.23 2roqA4 ARG 236 HB3 -0.17 -0.09 0.00 -0.04 1.80 1.50 2roqA4 ARG 236 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 2roqA4 ARG 236 HG3 0.07 -0.08 0.08 -0.04 1.67 1.70 2roqA4 ARG 236 HD2 -0.25 0.21 0.11 -0.04 3.22 3.24 2roqA4 ARG 236 HD3 -0.43 -0.03 0.03 -0.04 3.22 2.75 2roqA4 GLU 237 H -0.17 0.73 -0.05 -0.55 8.60 8.56 2roqA4 GLU 237 HA -0.61 -0.10 0.45 -0.75 4.29 3.28 2roqA4 GLU 237 HB2 0.15 -0.09 0.12 -0.04 2.09 2.23 2roqA4 GLU 237 HB3 -0.24 0.09 0.19 -0.04 1.99 1.98 2roqA4 GLU 237 HG2 -0.04 0.10 0.25 -0.04 2.34 2.62 2roqA4 GLU 237 HG3 0.05 -0.02 -0.23 -0.04 2.34 2.09 2roqA4 ALA 238 H -0.00 0.20 -0.69 -0.55 8.40 7.36 2roqA4 ALA 238 HA 0.06 0.09 0.69 -0.75 4.34 4.42 2roqA4 ALA 238 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2roqA4 PHE 239 H 0.14 0.12 -0.30 -0.55 8.34 7.75 2roqA4 PHE 239 HA 0.03 0.21 0.81 -0.75 4.62 4.92 2roqA4 PHE 239 HB2 0.03 0.04 0.11 -0.04 3.15 3.29 2roqA4 PHE 239 HB3 0.01 -0.02 0.32 -0.04 3.06 3.33 2roqA4 PHE 239 HD2 0.08 -0.04 0.02 -0.04 7.28 7.30 2roqA4 PHE 239 HE2 0.28 -0.03 -0.01 -0.04 7.38 7.58 2roqA4 PHE 239 HZ 0.17 -0.01 0.01 -0.04 7.32 7.45 2roqA4 LEU 240 H 0.24 0.36 0.25 -0.55 8.37 8.67 2roqA4 LEU 240 HA -0.32 0.01 0.36 -0.75 4.35 3.64 2roqA4 LEU 240 HB2 0.05 -0.02 0.15 -0.04 1.64 1.77 2roqA4 LEU 240 HB3 -0.10 0.16 0.15 -0.04 1.64 1.81 2roqA4 LEU 240 HG -0.07 -0.01 -0.06 -0.04 1.64 1.45 2roqA4 LEU 240 HD13 0.15 -0.04 -0.27 -0.04 0.93 0.72 2roqA4 LEU 240 HD23 -0.39 -0.01 0.01 -0.04 0.89 0.46 2roqA4 ALA 241 H 0.02 0.22 -0.31 -0.55 8.40 7.79 2roqA4 ALA 241 HA 0.12 -0.14 0.42 -0.75 4.34 3.99 2roqA4 ALA 241 HB3 0.26 0.01 0.13 -0.04 1.41 1.76 2roqA4 ALA 242 H 0.01 0.18 -0.38 -0.55 8.40 7.66 2roqA4 ALA 242 HA -0.01 0.15 0.28 -0.75 4.34 4.00 2roqA4 ALA 242 HB3 -0.10 0.08 -0.03 -0.04 1.41 1.32 2roqA4 GLN 243 H 0.02 -0.07 -0.58 -0.55 8.47 7.29 2roqA4 GLN 243 HA 0.00 -0.08 0.20 -0.75 4.36 3.72 2roqA4 GLN 243 HB2 0.00 0.19 -0.18 -0.04 2.15 2.12 2roqA4 GLN 243 HB3 0.00 0.02 0.18 -0.04 2.02 2.19 2roqA4 GLN 243 HG2 0.02 -0.09 -0.05 -0.04 2.40 2.24 2roqA4 GLN 243 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 2roqA4 GLN 243 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 2roqA4 GLN 243 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2roqA4 GLN 244 H -0.01 0.12 -0.20 -0.55 8.47 7.84 2roqA4 GLN 244 HA -0.01 0.30 0.93 -0.75 4.36 4.83 2roqA4 GLN 244 HB2 -0.03 0.21 0.07 -0.04 2.15 2.36 2roqA4 GLN 244 HB3 -0.02 -0.18 0.06 -0.04 2.02 1.83 2roqA4 GLN 244 HG2 -0.01 0.16 -0.02 -0.04 2.40 2.50 2roqA4 GLN 244 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2roqA4 GLN 244 HE21 -0.00 0.09 0.04 -0.04 6.97 7.06 2roqA4 GLN 244 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 2roqA4 GLY 245 H -0.02 0.18 0.18 -0.55 8.43 8.23 2roqA4 GLY 245 HA2 -0.02 0.21 0.48 -0.51 4.01 4.17 2roqA4 GLY 245 HA3 -0.03 -0.09 0.36 -0.51 4.01 3.74 2roqA4 SER 246 H -0.03 0.00 -0.13 -0.55 8.46 7.75 2roqA4 SER 246 HA -0.08 -0.02 0.18 -0.75 4.49 3.82 2roqA4 SER 246 HB2 -0.04 0.09 -0.43 -0.04 3.95 3.53 2roqA4 SER 246 HB3 -0.05 0.18 0.09 -0.04 3.93 4.11 2roqA4 THR 247 H -0.09 -0.10 -0.54 -0.55 8.28 7.00 2roqA4 THR 247 HA -0.10 0.22 0.30 -0.75 4.39 4.06 2roqA4 THR 247 HB -0.10 -0.22 0.14 -0.04 4.32 4.10 2roqA4 THR 247 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 2roqA4 SER 248 H -0.64 -0.01 -0.05 -0.55 8.46 7.21 2roqA4 SER 248 HA -2.02 -0.06 0.27 -0.75 4.49 1.92 2roqA4 SER 248 HB2 -0.54 -0.05 -0.20 -0.04 3.95 3.11 2roqA4 SER 248 HB3 -0.30 0.28 -0.01 -0.04 3.93 3.86 2roqA4 THR 249 H -0.18 -0.28 -0.43 -0.55 8.28 6.85 2roqA4 THR 249 HA -0.02 0.22 0.58 -0.75 4.39 4.41 2roqA4 THR 249 HB -0.02 0.01 -0.00 -0.04 4.32 4.27 2roqA4 THR 249 HG23 -0.05 0.06 0.03 -0.04 1.22 1.22 2roqA4 GLU 250 H -0.01 0.21 0.05 -0.55 8.60 8.30 2roqA4 GLU 250 HA 0.04 0.22 0.49 -0.75 4.29 4.28 2roqA4 GLU 250 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 2roqA4 GLU 250 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 2roqA4 GLU 250 HG2 0.04 0.03 0.00 -0.04 2.34 2.36 2roqA4 GLU 250 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2roqA4 LEU 251 H 0.05 0.11 0.05 -0.55 8.37 8.03 2roqA4 LEU 251 HA 0.10 0.17 0.35 -0.75 4.35 4.22 2roqA4 LEU 251 HB2 0.06 0.03 0.14 -0.04 1.64 1.83 2roqA4 LEU 251 HB3 0.21 -0.07 0.01 -0.04 1.64 1.74 2roqA4 LEU 251 HG 0.00 0.10 0.02 -0.04 1.64 1.72 2roqA4 LEU 251 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 2roqA4 LEU 251 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2roqA4 PHE 252 H 0.33 -0.08 -0.30 -0.55 8.34 7.73 2roqA4 PHE 252 HA 0.02 0.03 0.34 -0.75 4.62 4.26 2roqA4 PHE 252 HB2 0.01 -0.07 -0.14 -0.04 3.15 2.90 2roqA4 PHE 252 HB3 0.01 0.15 -0.13 -0.04 3.06 3.05 2roqA4 PHE 252 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.18 2roqA4 PHE 252 HE2 -0.02 0.05 0.01 -0.04 7.38 7.39 2roqA4 PHE 252 HZ -0.01 0.20 0.12 -0.04 7.32 7.59 2roqA4 THR 253 H 0.17 0.34 -0.34 -0.55 8.28 7.90 2roqA4 THR 253 HA 0.09 -0.02 0.33 -0.75 4.39 4.03 2roqA4 THR 253 HB 0.07 0.15 0.21 -0.04 4.32 4.71 2roqA4 THR 253 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 2roqA4 THR 254 H 0.10 0.32 -0.54 -0.55 8.28 7.62 2roqA4 THR 254 HA 0.06 0.23 0.62 -0.75 4.39 4.55 2roqA4 THR 254 HB 0.11 0.05 0.21 -0.04 4.32 4.66 2roqA4 THR 254 HG23 0.09 0.04 0.14 -0.04 1.22 1.45 2roqA4 ILE 255 H 0.08 0.42 0.07 -0.55 8.25 8.27 2roqA4 ILE 255 HA 0.09 0.07 0.60 -0.75 4.18 4.18 2roqA4 ILE 255 HB -0.07 -0.02 0.22 -0.04 1.89 1.99 2roqA4 ILE 255 HG12 0.06 0.29 0.07 -0.04 1.49 1.87 2roqA4 ILE 255 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.03 2roqA4 ILE 255 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.92 2roqA4 ILE 255 HD13 0.11 -0.00 -0.00 -0.04 0.88 0.94 2roqA4 GLU 256 H 0.01 0.63 0.16 -0.55 8.60 8.86 2roqA4 GLU 256 HA 0.03 -0.02 0.36 -0.75 4.29 3.90 2roqA4 GLU 256 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 2roqA4 GLU 256 HB3 0.04 0.09 -0.01 -0.04 1.99 2.07 2roqA4 GLU 256 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 2roqA4 GLU 256 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 2roqA4 GLY 257 H 0.05 0.31 -0.53 -0.55 8.43 7.72 2roqA4 GLY 257 HA2 0.04 0.02 0.51 -0.51 4.01 4.07 2roqA4 GLY 257 HA3 0.04 0.23 0.33 -0.51 4.01 4.10 2roqA4 ASN 258 H 0.06 0.30 -0.28 -0.55 8.53 8.06 2roqA4 ASN 258 HA -0.00 0.11 0.64 -0.75 4.76 4.76 2roqA4 ASN 258 HB2 0.05 0.14 0.40 -0.04 2.88 3.42 2roqA4 ASN 258 HB3 -0.03 -0.21 0.04 -0.04 2.79 2.54 2roqA4 ASN 258 HD21 -0.04 -0.14 0.16 -0.04 7.03 6.97 2roqA4 ASN 258 HD22 -0.02 -0.02 0.10 -0.04 7.74 7.76 2roqA4 TYR 259 H 0.15 0.81 0.16 -0.55 8.29 8.86 2roqA4 TYR 259 HA -0.02 0.01 0.43 -0.75 4.56 4.23 2roqA4 TYR 259 HB2 -0.00 0.12 0.11 -0.04 3.06 3.24 2roqA4 TYR 259 HB3 0.01 0.02 -0.03 -0.04 2.98 2.94 2roqA4 TYR 259 HD2 0.02 0.00 -0.02 -0.04 7.15 7.12 2roqA4 TYR 259 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 2roqA4 ALA 260 H 0.13 0.42 -0.25 -0.55 8.40 8.16 2roqA4 ALA 260 HA 0.11 -0.00 0.43 -0.75 4.34 4.13 2roqA4 ALA 260 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2roqA4 ASP 261 H 0.04 0.40 -0.24 -0.55 8.40 8.05 2roqA4 ASP 261 HA 0.01 0.03 0.47 -0.75 4.63 4.38 2roqA4 ASP 261 HB2 -0.00 0.15 0.32 -0.04 2.71 3.14 2roqA4 ASP 261 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2roqA4 ALA 262 H -0.02 0.52 -0.28 -0.55 8.40 8.07 2roqA4 ALA 262 HA -0.06 0.06 0.56 -0.75 4.34 4.15 2roqA4 ALA 262 HB3 -0.16 0.04 0.18 -0.04 1.41 1.43 2roqA4 VAL 263 H 0.02 0.56 -0.09 -0.55 8.24 8.18 2roqA4 VAL 263 HA 0.02 0.04 0.57 -0.75 4.13 4.01 2roqA4 VAL 263 HB 0.13 -0.00 0.15 -0.04 2.12 2.36 2roqA4 VAL 263 HG13 0.11 0.03 0.05 -0.04 0.97 1.11 2roqA4 VAL 263 HG23 0.10 -0.04 0.09 -0.04 0.95 1.07 2roqA4 ARG 264 H 0.00 0.20 -0.58 -0.55 8.46 7.53 2roqA4 ARG 264 HA -0.04 0.09 0.91 -0.75 4.34 4.55 2roqA4 ARG 264 HB2 -0.01 0.02 0.17 -0.04 1.90 2.03 2roqA4 ARG 264 HB3 0.01 0.17 0.11 -0.04 1.80 2.05 2roqA4 ARG 264 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 2roqA4 ARG 264 HG3 -0.01 0.27 0.05 -0.04 1.67 1.94 2roqA4 ARG 264 HD2 -0.02 -0.01 -0.26 -0.04 3.22 2.89 2roqA4 ARG 264 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 2roqA4 LEU 265 H -0.02 0.28 -0.04 -0.55 8.37 8.04 2roqA4 LEU 265 HA -0.02 0.13 0.91 -0.75 4.35 4.61 2roqA4 LEU 265 HB2 -0.03 -0.09 0.27 -0.04 1.64 1.75 2roqA4 LEU 265 HB3 -0.02 0.17 0.25 -0.04 1.64 2.00 2roqA4 LEU 265 HG -0.04 0.05 0.30 -0.04 1.64 1.91 2roqA4 LEU 265 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.64 2roqA4 LEU 265 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 2roqA4 LEU 266 H 0.00 0.21 -0.16 -0.55 8.37 7.87 2roqA4 LEU 266 HA 0.03 0.05 0.44 -0.75 4.35 4.11 2roqA4 LEU 266 HB2 0.37 -0.02 0.10 -0.04 1.64 2.04 2roqA4 LEU 266 HB3 0.08 0.04 0.21 -0.04 1.64 1.93 2roqA4 LEU 266 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 2roqA4 LEU 266 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.59 2roqA4 LEU 266 HD23 0.13 -0.03 0.10 -0.04 0.89 1.05 2roqA4 THR 267 H 0.00 0.03 -0.75 -0.55 8.28 7.01 2roqA4 THR 267 HA 0.08 0.23 0.68 -0.75 4.39 4.63 2roqA4 THR 267 HB -0.08 -0.09 0.04 -0.04 4.32 4.15 2roqA4 THR 267 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 2roqA4 THR 268 H -0.02 0.07 -0.14 -0.55 8.28 7.64 2roqA4 THR 268 HA -0.05 0.13 0.72 -0.75 4.39 4.43 2roqA4 THR 268 HB -0.04 0.02 0.15 -0.04 4.32 4.40 2roqA4 THR 268 HG23 -0.06 -0.02 0.04 -0.04 1.22 1.14 2roqA4 ALA 269 H -0.04 0.38 0.04 -0.55 8.40 8.24 2roqA4 ALA 269 HA -0.11 -0.02 0.35 -0.75 4.34 3.81 2roqA4 ALA 269 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2roqA4 HIS 270 H 0.02 -0.02 0.11 -0.55 8.41 7.98 2roqA4 HIS 270 HA -0.02 0.24 0.71 -0.75 4.63 4.80 2roqA4 HIS 270 HB2 -0.04 -0.07 0.05 -0.04 3.26 3.16 2roqA4 HIS 270 HB3 -0.04 0.01 0.01 -0.04 3.20 3.13 2roqA4 HIS 270 HD2 -0.02 -0.08 -0.03 -0.04 6.97 6.80 2roqA4 HIS 270 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2roqA4 SER 271 H 0.11 0.21 0.09 -0.55 8.46 8.33 2roqA4 SER 271 HA -0.05 0.01 0.53 -0.75 4.49 4.22 2roqA4 SER 271 HB2 -0.09 -0.04 -0.03 -0.04 3.95 3.75 2roqA4 SER 271 HB3 -0.08 0.19 -0.11 -0.04 3.93 3.89 2roqA4 VAL 272 H -0.05 0.19 0.07 -0.55 8.24 7.90 2roqA4 VAL 272 HA -0.02 0.16 0.75 -0.75 4.13 4.27 2roqA4 VAL 272 HB -0.04 -0.01 0.01 -0.04 2.12 2.05 2roqA4 VAL 272 HG13 -0.05 0.08 -0.03 -0.04 0.97 0.93 2roqA4 VAL 272 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 2roqA4 PRO 273 HA 0.11 0.03 0.43 -0.51 4.44 4.51 2roqA4 PRO 273 HB2 0.05 0.11 0.03 -0.04 2.28 2.43 2roqA4 PRO 273 HB3 0.09 -0.01 0.14 -0.04 2.02 2.20 2roqA4 PRO 273 HG2 -0.12 0.04 0.03 -0.04 2.03 1.93 2roqA4 PRO 273 HG3 -0.05 0.03 0.10 -0.04 2.03 2.07 2roqA4 PRO 273 HD2 -0.05 0.11 0.24 -0.04 3.68 3.94 2roqA4 PRO 273 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2roqA4 PHE 274 H 0.35 0.18 0.21 -0.55 8.34 8.52 2roqA4 PHE 274 HA -0.06 0.23 0.78 -0.75 4.62 4.82 2roqA4 PHE 274 HB2 -0.05 0.05 0.00 -0.04 3.15 3.11 2roqA4 PHE 274 HB3 -0.05 0.06 -0.19 -0.04 3.06 2.84 2roqA4 PHE 274 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 2roqA4 PHE 274 HE2 -0.08 -0.02 -0.10 -0.04 7.38 7.13 2roqA4 PHE 274 HZ -0.17 -0.04 -0.66 -0.04 7.32 6.41 2roqA4 ASP 275 H -0.07 0.23 0.02 -0.55 8.40 8.04 2roqA4 ASP 275 HA -0.33 0.13 0.86 -0.75 4.63 4.53 2roqA4 ASP 275 HB2 -0.07 -0.01 0.00 -0.04 2.71 2.59 2roqA4 ASP 275 HB3 -0.08 0.05 0.22 -0.04 2.70 2.84 2roqA4 GLY 276 H -1.66 0.14 -0.38 -0.55 8.43 5.97 2roqA4 GLY 276 HA2 -0.17 0.26 0.86 -0.51 4.01 4.45 2roqA4 GLY 276 HA3 -0.02 0.00 0.31 -0.51 4.01 3.80 2roqA4 LYS 277 H 0.14 0.25 0.11 -0.55 8.42 8.36 2roqA4 LYS 277 HA -0.22 0.45 1.08 -0.75 4.32 4.87 2roqA4 LYS 277 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 2roqA4 LYS 277 HB3 -0.97 0.00 0.05 -0.04 1.79 0.83 2roqA4 LYS 277 HG2 -0.06 -0.08 -0.04 -0.04 1.46 1.23 2roqA4 LYS 277 HG3 -0.06 0.04 -0.05 -0.04 1.46 1.35 2roqA4 LYS 277 HD2 0.26 0.12 -0.01 -0.04 1.69 2.02 2roqA4 LYS 277 HD3 0.30 -0.09 -0.07 -0.04 1.68 1.78 2roqA4 LYS 277 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2roqA4 LYS 277 HE3 0.06 0.06 -0.04 -0.04 2.99 3.03 2roqA4 ALA 278 H -0.18 0.39 0.32 -0.55 8.40 8.38 2roqA4 ALA 278 HA -0.32 -0.04 0.60 -0.75 4.34 3.82 2roqA4 ALA 278 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 2roqA4 THR 279 H 0.31 0.18 0.03 -0.55 8.28 8.26 2roqA4 THR 279 HA 0.28 0.10 0.81 -0.75 4.39 4.82 2roqA4 THR 279 HB 0.23 -0.11 0.03 -0.04 4.32 4.44 2roqA4 THR 279 HG23 0.10 0.06 0.09 -0.04 1.22 1.43 2roqA4 LEU 280 H 0.12 0.50 0.21 -0.55 8.37 8.65 2roqA4 LEU 280 HA 0.16 0.19 0.91 -0.75 4.35 4.85 2roqA4 LEU 280 HB2 0.12 0.02 -0.28 -0.04 1.64 1.46 2roqA4 LEU 280 HB3 0.10 -0.12 0.04 -0.04 1.64 1.62 2roqA4 LEU 280 HG 0.12 -0.01 -0.15 -0.04 1.64 1.56 2roqA4 LEU 280 HD13 0.16 -0.04 -0.18 -0.04 0.93 0.83 2roqA4 LEU 280 HD23 0.12 0.04 -0.16 -0.04 0.89 0.86 2roqA4 PHE 281 H 0.26 0.24 0.19 -0.55 8.34 8.48 2roqA4 PHE 281 HA 0.10 0.22 1.10 -0.75 4.62 5.29 2roqA4 PHE 281 HB2 0.09 0.15 0.22 -0.04 3.15 3.57 2roqA4 PHE 281 HB3 0.10 -0.25 0.26 -0.04 3.06 3.13 2roqA4 PHE 281 HD2 0.05 0.07 -0.06 -0.04 7.28 7.30 2roqA4 PHE 281 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2roqA4 PHE 281 HZ -0.06 0.02 -0.04 -0.04 7.32 7.20 2roqA4 VAL 282 H 0.10 0.35 0.26 -0.55 8.24 8.40 2roqA4 VAL 282 HA 0.19 0.12 0.73 -0.75 4.13 4.42 2roqA4 VAL 282 HB 0.09 0.17 0.14 -0.04 2.12 2.48 2roqA4 VAL 282 HG13 0.07 -0.07 -0.04 -0.04 0.97 0.88 2roqA4 VAL 282 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 2roqA4 ALA 283 H 0.14 0.18 0.12 -0.55 8.40 8.29 2roqA4 ALA 283 HA 0.11 0.31 1.15 -0.75 4.34 5.16 2roqA4 ALA 283 HB3 0.09 -0.00 0.17 -0.04 1.41 1.63 2roqA4 GLU 284 H 0.06 0.38 -0.13 -0.55 8.60 8.38 2roqA4 GLU 284 HA 0.02 0.28 0.47 -0.75 4.29 4.31 2roqA4 GLU 284 HB2 0.03 -0.06 -0.06 -0.04 2.09 1.95 2roqA4 GLU 284 HB3 0.02 -0.03 -0.16 -0.04 1.99 1.77 2roqA4 GLU 284 HG2 0.00 0.21 0.16 -0.04 2.34 2.66 2roqA4 GLU 284 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2roqA4 ARG 285 H 0.02 -0.07 -0.36 -0.55 8.46 7.50 2roqA4 ARG 285 HA -0.02 0.16 0.33 -0.75 4.34 4.05 2roqA4 ARG 285 HB2 -0.03 0.11 -0.03 -0.04 1.90 1.91 2roqA4 ARG 285 HB3 -0.01 -0.18 -0.12 -0.04 1.80 1.45 2roqA4 ARG 285 HG2 -0.03 -0.15 -0.37 -0.04 1.67 1.07 2roqA4 ARG 285 HG3 -0.04 -0.04 -0.30 -0.04 1.67 1.25 2roqA4 ARG 285 HD2 -0.11 -0.06 -0.25 -0.04 3.22 2.76 2roqA4 ARG 285 HD3 -0.08 0.12 -0.41 -0.04 3.22 2.82 2roqA4 THR 286 H -0.03 0.22 -0.45 -0.55 8.28 7.47 2roqA4 THR 286 HA -0.11 0.23 0.85 -0.75 4.39 4.61 2roqA4 THR 286 HB -0.29 -0.00 -0.04 -0.04 4.32 3.94 2roqA4 THR 286 HG23 -0.27 0.01 -0.01 -0.04 1.22 0.91 2roqA4 LEU 287 H -0.01 0.25 0.11 -0.55 8.37 8.18 2roqA4 LEU 287 HA 0.02 0.10 0.89 -0.75 4.35 4.61 2roqA4 LEU 287 HB2 0.09 -0.01 -0.03 -0.04 1.64 1.65 2roqA4 LEU 287 HB3 0.05 0.10 0.01 -0.04 1.64 1.76 2roqA4 LEU 287 HG 0.03 0.07 -0.30 -0.04 1.64 1.39 2roqA4 LEU 287 HD13 0.02 0.04 -0.28 -0.04 0.93 0.67 2roqA4 LEU 287 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.75 2roqA4 GLN 288 H 0.01 0.06 0.12 -0.55 8.47 8.12 2roqA4 GLN 288 HA -0.00 0.28 0.96 -0.75 4.36 4.84 2roqA4 GLN 288 HB2 -0.01 0.09 -0.10 -0.04 2.15 2.08 2roqA4 GLN 288 HB3 -0.01 -0.12 0.16 -0.04 2.02 2.01 2roqA4 GLN 288 HG2 -0.01 0.04 -0.24 -0.04 2.40 2.15 2roqA4 GLN 288 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2roqA4 GLN 288 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2roqA4 GLN 288 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2roqA4 GLU 289 H -0.00 0.13 0.13 -0.55 8.60 8.32 2roqA4 GLU 289 HA -0.02 0.32 0.89 -0.75 4.29 4.73 2roqA4 GLU 289 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 2roqA4 GLU 289 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 2roqA4 GLU 289 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 2roqA4 GLU 289 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 2roqA4 GLY 290 H 0.00 -0.06 -0.25 -0.55 8.43 7.57 2roqA4 GLY 290 HA2 -0.03 0.22 0.62 -0.51 4.01 4.31 2roqA4 GLY 290 HA3 0.01 -0.04 0.26 -0.51 4.01 3.74 2roqA4 MET 291 H -0.02 0.03 -0.24 -0.55 8.47 7.69 2roqA4 MET 291 HA -0.10 0.25 0.81 -0.75 4.52 4.73 2roqA4 MET 291 HB2 0.01 -0.07 -0.14 -0.04 2.15 1.90 2roqA4 MET 291 HB3 -0.01 0.04 -0.12 -0.04 2.03 1.90 2roqA4 MET 291 HG2 -0.06 -0.03 0.09 -0.04 2.63 2.60 2roqA4 MET 291 HG3 0.03 -0.00 -0.05 -0.04 2.56 2.49 2roqA4 MET 291 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 2roqA4 SER 292 H -0.12 0.11 0.03 -0.55 8.46 7.93 2roqA4 SER 292 HA -0.09 0.02 0.27 -0.75 4.49 3.93 2roqA4 SER 292 HB2 -0.03 -0.03 -0.06 -0.04 3.95 3.78 2roqA4 SER 292 HB3 -0.04 0.23 -0.08 -0.04 3.93 4.00 2roqA4 PRO 293 HA -0.12 0.11 0.29 -0.51 4.44 4.22 2roqA4 PRO 293 HB2 -0.19 0.11 0.12 -0.04 2.28 2.28 2roqA4 PRO 293 HB3 -0.29 0.03 0.01 -0.04 2.02 1.73 2roqA4 PRO 293 HG2 -0.34 0.16 -0.05 -0.04 2.03 1.76 2roqA4 PRO 293 HG3 -1.01 0.04 0.00 -0.04 2.03 1.01 2roqA4 PRO 293 HD2 -0.29 -0.00 0.03 -0.04 3.68 3.37 2roqA4 PRO 293 HD3 -0.39 0.06 -0.01 -0.04 3.65 3.26 2roqA4 GLU 294 H -0.05 0.45 0.30 -0.55 8.60 8.76 2roqA4 GLU 294 HA -0.01 -0.04 0.31 -0.75 4.29 3.79 2roqA4 GLU 294 HB2 -0.02 -0.07 -0.22 -0.04 2.09 1.74 2roqA4 GLU 294 HB3 0.01 0.16 0.18 -0.04 1.99 2.30 2roqA4 GLU 294 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2roqA4 GLU 294 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 2roqA4 ARG 295 H -0.02 -0.04 -0.68 -0.55 8.46 7.17 2roqA4 ARG 295 HA 0.03 -0.10 0.12 -0.75 4.34 3.64 2roqA4 ARG 295 HB2 0.01 -0.04 -0.43 -0.04 1.90 1.40 2roqA4 ARG 295 HB3 0.03 0.12 0.06 -0.04 1.80 1.96 2roqA4 ARG 295 HG2 0.03 -0.08 0.07 -0.04 1.67 1.65 2roqA4 ARG 295 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2roqA4 ARG 295 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 2roqA4 ARG 295 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2roqA4 ALA 296 H 0.07 -0.00 0.07 -0.55 8.40 7.99 2roqA4 ALA 296 HA 0.08 -0.08 0.36 -0.75 4.34 3.94 2roqA4 ALA 296 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 2roqA4 TRP 297 H 0.18 -0.09 0.05 -0.55 7.97 7.56 2roqA4 TRP 297 HA -0.01 0.28 0.76 -0.75 4.62 4.88 2roqA4 TRP 297 HB2 -0.00 0.06 -0.33 -0.04 3.23 2.91 2roqA4 TRP 297 HB3 -0.01 -0.12 -0.02 -0.04 3.23 3.03 2roqA4 TRP 297 HD1 0.02 -0.06 -0.13 -0.04 7.22 7.01 2roqA4 TRP 297 HE1 0.06 -0.03 -0.07 -0.04 10.20 10.12 2roqA4 TRP 297 HE3 0.00 0.25 0.14 -0.04 7.59 7.94 2roqA4 TRP 297 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.41 2roqA4 TRP 297 HZ3 0.01 0.01 0.03 -0.04 7.13 7.14 2roqA4 TRP 297 HH2 0.02 -0.02 0.00 -0.04 7.19 7.16 2roqA4 SER 298 H 0.12 -0.07 0.12 -0.55 8.46 8.08 2roqA4 SER 298 HA -0.09 0.02 0.38 -0.75 4.49 4.05 2roqA4 SER 298 HB2 -0.28 0.18 0.21 -0.04 3.95 4.02 2roqA4 SER 298 HB3 -0.22 0.03 0.10 -0.04 3.93 3.80 2roqA4 PRO 299 HA -0.15 0.11 0.35 -0.51 4.44 4.24 2roqA4 PRO 299 HB2 0.15 0.06 -0.17 -0.04 2.28 2.28 2roqA4 PRO 299 HB3 0.34 0.02 -0.01 -0.04 2.02 2.32 2roqA4 PRO 299 HG2 0.07 0.06 -0.03 -0.04 2.03 2.08 2roqA4 PRO 299 HG3 0.20 0.00 -0.02 -0.04 2.03 2.17 2roqA4 PRO 299 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2roqA4 PRO 299 HD3 0.24 -0.01 0.04 -0.04 3.65 3.89 2roqA4 TRP 300 H 0.18 0.12 0.09 -0.55 7.97 7.81 2roqA4 TRP 300 HA -0.06 0.15 0.54 -0.75 4.62 4.50 2roqA4 TRP 300 HB2 -0.03 -0.04 0.21 -0.04 3.23 3.33 2roqA4 TRP 300 HB3 -0.03 0.00 0.11 -0.04 3.23 3.27 2roqA4 TRP 300 HD1 -0.09 -0.01 0.05 -0.04 7.22 7.13 2roqA4 TRP 300 HE1 -0.08 -0.01 0.01 -0.04 10.20 10.08 2roqA4 TRP 300 HE3 -0.06 0.01 -0.12 -0.04 7.59 7.38 2roqA4 TRP 300 HZ2 -0.05 -0.02 -0.01 -0.04 7.44 7.32 2roqA4 TRP 300 HZ3 -0.05 0.00 -0.05 -0.04 7.13 6.99 2roqA4 TRP 300 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 2roqA4 ILE 301 H 0.01 0.49 0.21 -0.55 8.25 8.40 2roqA4 ILE 301 HA 0.03 0.18 0.77 -0.75 4.18 4.41 2roqA4 ILE 301 HB 0.01 -0.07 -0.12 -0.04 1.89 1.67 2roqA4 ILE 301 HG12 0.04 -0.07 -0.22 -0.04 1.49 1.21 2roqA4 ILE 301 HG13 -0.01 0.12 -0.02 -0.04 1.21 1.26 2roqA4 ILE 301 HG23 0.10 -0.02 -0.35 -0.04 0.93 0.62 2roqA4 ILE 301 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.63 2roqA4 ALA 302 H -0.13 0.11 0.13 -0.55 8.40 7.97 2roqA4 ALA 302 HA -0.04 0.19 0.89 -0.75 4.34 4.63 2roqA4 ALA 302 HB3 -0.13 0.05 0.03 -0.04 1.41 1.32 2roqA4 GLU 303 H -0.13 0.18 0.16 -0.55 8.60 8.26 2roqA4 GLU 303 HA -0.01 0.03 0.55 -0.75 4.29 4.11 2roqA4 GLU 303 HB2 -0.04 0.04 -0.35 -0.04 2.09 1.70 2roqA4 GLU 303 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2roqA4 GLU 303 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 2roqA4 GLU 303 HG3 0.02 -0.05 0.13 -0.04 2.34 2.39 2roqA4 LEU 304 H 0.04 0.27 0.20 -0.55 8.37 8.33 2roqA4 LEU 304 HA 0.10 0.14 0.65 -0.75 4.35 4.49 2roqA4 LEU 304 HB2 0.12 0.01 0.04 -0.04 1.64 1.77 2roqA4 LEU 304 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 2roqA4 LEU 304 HG 0.04 -0.08 -0.20 -0.04 1.64 1.36 2roqA4 LEU 304 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.69 2roqA4 LEU 304 HD23 0.09 0.00 -0.19 -0.04 0.89 0.75 2roqA4 ASP 305 H 0.20 0.35 0.18 -0.55 8.40 8.59 2roqA4 ASP 305 HA 0.11 0.21 0.99 -0.75 4.63 5.19 2roqA4 ASP 305 HB2 0.14 -0.03 0.16 -0.04 2.71 2.94 2roqA4 ASP 305 HB3 0.05 0.01 0.05 -0.04 2.70 2.76 2roqA4 ILE 306 H 0.10 0.24 0.05 -0.55 8.25 8.09 2roqA4 ILE 306 HA 0.08 0.25 0.99 -0.75 4.18 4.74 2roqA4 ILE 306 HB 0.09 -0.02 -0.05 -0.04 1.89 1.87 2roqA4 ILE 306 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 2roqA4 ILE 306 HG13 0.07 -0.04 -0.12 -0.04 1.21 1.09 2roqA4 ILE 306 HG23 0.06 0.01 0.01 -0.04 0.93 0.97 2roqA4 ILE 306 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.50 2roqA4 TYR 307 H 0.05 0.36 0.32 -0.55 8.29 8.47 2roqA4 TYR 307 HA -0.05 0.21 0.93 -0.75 4.56 4.89 2roqA4 TYR 307 HB2 -0.19 0.05 -0.00 -0.04 3.06 2.87 2roqA4 TYR 307 HB3 -0.17 -0.02 -0.09 -0.04 2.98 2.66 2roqA4 TYR 307 HD2 -0.06 0.03 -0.19 -0.04 7.15 6.88 2roqA4 TYR 307 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 2roqA4 ARG 308 H -0.22 0.23 0.13 -0.55 8.46 8.05 2roqA4 ARG 308 HA 0.01 0.08 0.95 -0.75 4.34 4.63 2roqA4 ARG 308 HB2 -0.02 -0.00 -0.01 -0.04 1.90 1.82 2roqA4 ARG 308 HB3 -0.05 0.03 -0.02 -0.04 1.80 1.72 2roqA4 ARG 308 HG2 -0.22 -0.02 0.15 -0.04 1.67 1.55 2roqA4 ARG 308 HG3 -0.09 0.01 0.17 -0.04 1.67 1.72 2roqA4 ARG 308 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.13 2roqA4 ARG 308 HD3 -0.10 0.02 0.00 -0.04 3.22 3.11 2roqA4 GLN 309 H 0.07 0.26 0.13 -0.55 8.47 8.38 2roqA4 GLN 309 HA 0.05 0.15 0.72 -0.75 4.36 4.52 2roqA4 GLN 309 HB2 0.09 0.11 -0.15 -0.04 2.15 2.15 2roqA4 GLN 309 HB3 0.12 0.01 -0.04 -0.04 2.02 2.08 2roqA4 GLN 309 HG2 0.12 -0.02 -0.44 -0.04 2.40 2.02 2roqA4 GLN 309 HG3 0.07 -0.02 -0.03 -0.04 2.39 2.37 2roqA4 GLN 309 HE21 0.29 -0.03 -0.08 -0.04 6.97 7.11 2roqA4 GLN 309 HE22 0.15 0.03 -0.06 -0.04 7.69 7.77 2roqA4 ASP 310 H 0.04 0.25 0.08 -0.55 8.40 8.22 2roqA4 ASP 310 HA 0.03 -0.33 0.48 -0.75 4.63 4.05 2roqA4 ASP 310 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2roqA4 ASP 310 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2roqA4 CYS 311 H 0.06 0.10 0.39 -0.55 8.50 8.51 2roqA4 CYS 311 HA -0.00 0.13 0.69 -0.75 4.58 4.64 2roqA4 CYS 311 HB2 0.16 0.11 -0.03 -0.04 2.97 3.17 2roqA4 CYS 311 HB3 -0.02 -0.02 -0.09 -0.04 2.97 2.80 2roqA4 ALA 312 H -0.05 0.22 0.03 -0.55 8.40 8.05 2roqA4 ALA 312 HA -0.01 0.18 0.69 -0.75 4.34 4.45 2roqA4 ALA 312 HB3 -0.18 0.02 0.05 -0.04 1.41 1.25 2roqA4 HIS 313 H 0.13 0.24 0.18 -0.55 8.41 8.42 2roqA4 HIS 313 HA 0.11 0.11 0.37 -0.75 4.63 4.47 2roqA4 HIS 313 HB2 0.04 -0.01 0.16 -0.04 3.26 3.40 2roqA4 HIS 313 HB3 0.10 0.10 0.18 -0.04 3.20 3.54 2roqA4 HIS 313 HD2 0.27 0.01 -0.13 -0.04 6.97 7.08 2roqA4 HIS 313 HE1 -0.17 0.03 0.03 -0.04 7.75 7.59 2roqA4 VAL 314 H -0.46 -0.02 -0.53 -0.55 8.24 6.67 2roqA4 VAL 314 HA -0.04 0.23 0.78 -0.75 4.13 4.34 2roqA4 VAL 314 HB -0.21 0.06 0.07 -0.04 2.12 2.00 2roqA4 VAL 314 HG13 -0.57 0.01 -0.11 -0.04 0.97 0.25 2roqA4 VAL 314 HG23 -0.28 -0.01 -0.18 -0.04 0.95 0.44 2roqA4 ASP 315 H -0.12 0.25 -0.30 -0.55 8.40 7.69 2roqA4 ASP 315 HA -0.08 0.23 0.87 -0.75 4.63 4.90 2roqA4 ASP 315 HB2 -0.10 0.03 -0.07 -0.04 2.71 2.53 2roqA4 ASP 315 HB3 -0.08 -0.15 0.13 -0.04 2.70 2.56 2roqA4 ILE 316 H -0.06 0.11 -0.18 -0.55 8.25 7.58 2roqA4 ILE 316 HA -0.19 0.20 0.89 -0.75 4.18 4.33 2roqA4 ILE 316 HB -0.11 0.06 -0.27 -0.04 1.89 1.53 2roqA4 ILE 316 HG12 -0.62 0.01 0.01 -0.04 1.49 0.85 2roqA4 ILE 316 HG13 -0.37 0.01 0.08 -0.04 1.21 0.89 2roqA4 ILE 316 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 2roqA4 ILE 316 HD13 -0.65 0.01 -0.10 -0.04 0.88 0.09 2roqA4 ILE 317 H -0.18 0.01 -0.10 -0.55 8.25 7.43 2roqA4 ILE 317 HA -0.59 0.19 0.64 -0.75 4.18 3.67 2roqA4 ILE 317 HB -0.61 -0.01 0.02 -0.04 1.89 1.25 2roqA4 ILE 317 HG12 -0.36 -0.02 -0.01 -0.04 1.49 1.06 2roqA4 ILE 317 HG13 -0.15 0.04 0.07 -0.04 1.21 1.13 2roqA4 ILE 317 HG23 -0.21 -0.01 -0.14 -0.04 0.93 0.53 2roqA4 ILE 317 HD13 -0.88 0.00 0.00 -0.04 0.88 -0.04 2roqA4 SER 318 H -0.15 -0.07 -0.30 -0.55 8.46 7.40 2roqA4 SER 318 HA 0.01 0.18 0.34 -0.75 4.49 4.26 2roqA4 SER 318 HB2 -0.07 0.02 -0.01 -0.04 3.95 3.85 2roqA4 SER 318 HB3 -0.02 -0.13 0.03 -0.04 3.93 3.78 2roqA4 PRO 319 HA 0.16 0.12 0.38 -0.51 4.44 4.59 2roqA4 PRO 319 HB2 0.05 0.06 0.03 -0.04 2.28 2.37 2roqA4 PRO 319 HB3 0.08 0.08 0.10 -0.04 2.02 2.24 2roqA4 PRO 319 HG2 0.04 0.04 -0.00 -0.04 2.03 2.06 2roqA4 PRO 319 HG3 0.06 0.12 0.06 -0.04 2.03 2.23 2roqA4 PRO 319 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2roqA4 PRO 319 HD3 0.08 0.20 0.18 -0.04 3.65 4.07 2roqA4 GLY 320 H -0.01 0.03 -0.62 -0.55 8.43 7.29 2roqA4 GLY 320 HA2 -0.01 0.16 0.41 -0.51 4.01 4.07 2roqA4 GLY 320 HA3 -0.02 0.07 0.22 -0.51 4.01 3.76 2roqA4 THR 321 H -0.11 0.20 -0.20 -0.55 8.28 7.62 2roqA4 THR 321 HA -0.04 0.12 0.55 -0.75 4.39 4.26 2roqA4 THR 321 HB -0.40 0.20 0.01 -0.04 4.32 4.09 2roqA4 THR 321 HG23 -0.09 -0.00 -0.05 -0.04 1.22 1.03 2roqA4 PHE 322 H -0.11 0.25 -0.20 -0.55 8.34 7.72 2roqA4 PHE 322 HA -0.09 0.09 0.29 -0.75 4.62 4.15 2roqA4 PHE 322 HB2 -0.13 -0.03 0.03 -0.04 3.15 2.98 2roqA4 PHE 322 HB3 -0.17 0.04 -0.12 -0.04 3.06 2.77 2roqA4 PHE 322 HD2 -0.12 0.08 -0.12 -0.04 7.28 7.07 2roqA4 PHE 322 HE2 -0.25 0.04 -0.00 -0.04 7.38 7.12 2roqA4 PHE 322 HZ -0.50 -0.06 -0.05 -0.04 7.32 6.68 2roqA4 GLU 323 H -0.00 0.23 -0.51 -0.55 8.60 7.77 2roqA4 GLU 323 HA -0.21 0.11 0.49 -0.75 4.29 3.93 2roqA4 GLU 323 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.96 2roqA4 GLU 323 HB3 -0.08 0.05 0.08 -0.04 1.99 2.00 2roqA4 GLU 323 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2roqA4 GLU 323 HG3 -0.02 0.04 0.07 -0.04 2.34 2.38 2roqA4 LYS 324 H -0.02 0.17 -0.38 -0.55 8.42 7.63 2roqA4 LYS 324 HA -0.01 0.03 0.42 -0.75 4.32 4.00 2roqA4 LYS 324 HB2 -0.01 0.04 0.30 -0.04 1.87 2.17 2roqA4 LYS 324 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.68 2roqA4 LYS 324 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 2roqA4 LYS 324 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 2roqA4 LYS 324 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2roqA4 LYS 324 HD3 0.00 0.00 0.06 -0.04 1.68 1.71 2roqA4 LYS 324 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2roqA4 LYS 324 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2roqA4 ILE 325 H 0.00 0.52 -0.26 -0.55 8.25 7.96 2roqA4 ILE 325 HA -0.02 0.09 0.71 -0.75 4.18 4.20 2roqA4 ILE 325 HB 0.01 -0.08 0.10 -0.04 1.89 1.87 2roqA4 ILE 325 HG12 0.07 0.06 0.04 -0.04 1.49 1.61 2roqA4 ILE 325 HG13 0.05 0.14 0.03 -0.04 1.21 1.38 2roqA4 ILE 325 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 2roqA4 ILE 325 HD13 0.13 -0.03 -0.01 -0.04 0.88 0.93 2roqA4 GLY 326 H -0.01 0.42 -0.42 -0.55 8.43 7.88 2roqA4 GLY 326 HA2 0.01 0.21 0.70 -0.51 4.01 4.42 2roqA4 GLY 326 HA3 -0.01 0.16 0.32 -0.51 4.01 3.96 2roqA4 PRO 327 HA 0.04 0.11 0.44 -0.51 4.44 4.52 2roqA4 PRO 327 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 2roqA4 PRO 327 HB3 0.04 0.07 0.13 -0.04 2.02 2.21 2roqA4 PRO 327 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2roqA4 PRO 327 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2roqA4 PRO 327 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2roqA4 PRO 327 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 2roqA4 ILE 328 H -0.00 0.09 -0.71 -0.55 8.25 7.08 2roqA4 ILE 328 HA -0.03 0.18 0.64 -0.75 4.18 4.21 2roqA4 ILE 328 HB -0.09 0.03 0.02 -0.04 1.89 1.80 2roqA4 ILE 328 HG12 -0.06 0.02 -0.03 -0.04 1.49 1.38 2roqA4 ILE 328 HG13 -0.02 -0.06 -0.25 -0.04 1.21 0.83 2roqA4 ILE 328 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 2roqA4 ILE 328 HD13 -0.09 0.01 -0.31 -0.04 0.88 0.44 2roqA4 ILE 329 H 0.00 0.24 -0.32 -0.55 8.25 7.62 2roqA4 ILE 329 HA -0.04 0.12 0.67 -0.75 4.18 4.18 2roqA4 ILE 329 HB 0.03 -0.03 0.03 -0.04 1.89 1.88 2roqA4 ILE 329 HG12 0.04 0.13 0.24 -0.04 1.49 1.86 2roqA4 ILE 329 HG13 0.06 -0.01 -0.11 -0.04 1.21 1.11 2roqA4 ILE 329 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 2roqA4 ILE 329 HD13 0.10 -0.00 0.05 -0.04 0.88 0.99 2roqA4 ARG 330 H 0.03 0.39 -0.01 -0.55 8.46 8.32 2roqA4 ARG 330 HA 0.06 0.15 0.45 -0.75 4.34 4.24 2roqA4 ARG 330 HB2 0.09 0.12 0.08 -0.04 1.90 2.15 2roqA4 ARG 330 HB3 0.07 -0.06 0.06 -0.04 1.80 1.82 2roqA4 ARG 330 HG2 0.11 -0.02 -0.15 -0.04 1.67 1.57 2roqA4 ARG 330 HG3 0.15 0.04 0.01 -0.04 1.67 1.84 2roqA4 ARG 330 HD2 0.11 0.06 -0.03 -0.04 3.22 3.32 2roqA4 ARG 330 HD3 0.09 -0.04 -0.05 -0.04 3.22 3.17 2roqA4 ALA 331 H 0.02 0.18 -0.32 -0.55 8.40 7.73 2roqA4 ALA 331 HA 0.04 0.13 0.47 -0.75 4.34 4.22 2roqA4 ALA 331 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2roqA4 THR 332 H -0.04 0.18 -0.44 -0.55 8.28 7.44 2roqA4 THR 332 HA -0.07 0.06 0.40 -0.75 4.39 4.03 2roqA4 THR 332 HB -0.12 0.05 0.12 -0.04 4.32 4.34 2roqA4 THR 332 HG23 -0.21 -0.02 -0.06 -0.04 1.22 0.89 2roqA4 LEU 333 H -0.07 0.36 -0.43 -0.55 8.37 7.69 2roqA4 LEU 333 HA -0.15 0.06 0.44 -0.75 4.35 3.94 2roqA4 LEU 333 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 2roqA4 LEU 333 HB3 -0.15 -0.02 0.00 -0.04 1.64 1.43 2roqA4 LEU 333 HG -0.10 0.00 0.05 -0.04 1.64 1.56 2roqA4 LEU 333 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 2roqA4 LEU 333 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2roqA4 ASN 334 H -0.02 0.18 -0.54 -0.55 8.53 7.60 2roqA4 ASN 334 HA -0.05 0.09 0.56 -0.75 4.76 4.61 2roqA4 ASN 334 HB2 0.06 0.13 0.13 -0.04 2.88 3.16 2roqA4 ASN 334 HB3 0.07 0.05 0.12 -0.04 2.79 2.98 2roqA4 ASN 334 HD21 0.27 0.02 -0.14 -0.04 7.03 7.14 2roqA4 ASN 334 HD22 0.22 -0.04 -0.03 -0.04 7.74 7.85 2roqA4 ARG 335 H -0.01 0.24 -0.29 -0.55 8.46 7.85 2roqA4 ARG 335 HA 0.10 0.34 0.71 -0.75 4.34 4.73 2roqA4 ARG 335 HB2 0.06 -0.12 0.01 -0.04 1.90 1.80 2roqA4 ARG 335 HB3 -0.05 0.01 0.10 -0.04 1.80 1.82 2roqA4 ARG 335 HG2 -0.04 0.07 0.27 -0.04 1.67 1.93 2roqA4 ARG 335 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 2roqA4 ARG 335 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.03 2roqA4 ARG 335 HD3 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2roqA4 LEU 336 H -0.00 0.36 -0.17 -0.55 8.37 8.00 2roqA4 LEU 336 HA 0.11 0.09 0.38 -0.75 4.35 4.17 2roqA4 LEU 336 HB2 0.23 0.04 -0.01 -0.04 1.64 1.86 2roqA4 LEU 336 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 2roqA4 LEU 336 HG -0.07 -0.02 0.08 -0.04 1.64 1.59 2roqA4 LEU 336 HD13 0.22 0.02 -0.39 -0.04 0.93 0.75 2roqA4 LEU 336 HD23 -0.68 -0.08 -0.23 -0.04 0.89 -0.15 2roqA4 GLU 337 H 0.02 0.07 -0.66 -0.55 8.60 7.48 2roqA4 GLU 337 HA 0.20 -0.02 0.30 -0.75 4.29 4.02 2roqA4 GLU 337 HB2 -0.04 0.07 0.16 -0.04 2.09 2.23 2roqA4 GLU 337 HB3 0.06 -0.06 -0.04 -0.04 1.99 1.91 2roqA4 GLU 337 HG2 -0.30 -0.05 0.04 -0.04 2.34 1.99 2roqA4 GLU 337 HG3 -0.43 0.11 0.07 -0.04 2.34 2.05 2roqA4 HIS 338 H 0.14 0.17 -0.37 -0.55 8.41 7.80 2roqA4 HIS 338 HA 0.08 0.17 0.70 -0.75 4.63 4.83 2roqA4 HIS 338 HB2 0.04 -0.05 -0.01 -0.04 3.26 3.20 2roqA4 HIS 338 HB3 0.07 -0.04 -0.03 -0.04 3.20 3.16 2roqA4 HIS 338 HD2 0.04 -0.05 0.05 -0.04 6.97 6.96 2roqA4 HIS 338 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2roqA4 HIS 339 H 0.22 0.14 0.17 -0.55 8.41 8.40 2roqA4 HIS 339 HA -0.06 0.18 0.93 -0.75 4.63 4.93 2roqA4 HIS 339 HB2 0.01 -0.06 -0.05 -0.04 3.26 3.13 2roqA4 HIS 339 HB3 -0.02 0.01 -0.06 -0.04 3.20 3.09 2roqA4 HIS 339 HD2 -0.16 0.11 0.07 -0.04 6.97 6.94 2roqA4 HIS 339 HE1 -0.05 -0.02 0.03 -0.04 7.75 7.66 2roqA4 HIS 340 H -0.77 0.13 0.21 -0.55 8.41 7.43 2roqA4 HIS 340 HA 0.04 0.20 1.02 -0.75 4.63 5.13 2roqA4 HIS 340 HB2 -0.09 -0.13 0.05 -0.04 3.26 3.05 2roqA4 HIS 340 HB3 -0.05 0.13 -0.07 -0.04 3.20 3.17 2roqA4 HIS 340 HD2 -0.15 -0.07 -0.14 -0.04 6.97 6.56 2roqA4 HIS 340 HE1 -0.12 0.03 0.01 -0.04 7.75 7.63 2roqA4 HIS 341 H -0.18 0.23 0.08 -0.55 8.41 8.00 2roqA4 HIS 341 HA -0.14 0.14 0.71 -0.75 4.63 4.59 2roqA4 HIS 341 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 2roqA4 HIS 341 HB3 0.02 0.06 -0.11 -0.04 3.20 3.13 2roqA4 HIS 341 HD2 0.06 0.06 -0.18 -0.04 6.97 6.87 2roqA4 HIS 341 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.69 2roqA4 HIS 342 H -0.15 0.06 -0.03 -0.55 8.41 7.75 2roqA4 HIS 342 HA 0.06 0.01 0.30 -0.75 4.63 4.25 2roqA4 HIS 342 HB2 0.05 0.24 -0.01 -0.04 3.26 3.50 2roqA4 HIS 342 HB3 0.06 -0.09 0.16 -0.04 3.20 3.29 2roqA4 HIS 342 HD2 0.06 -0.00 0.00 -0.04 6.97 6.99 2roqA4 HIS 342 HE1 0.07 0.01 -0.05 -0.04 7.75 7.74 2roqA4 HIS 343 H 0.27 0.16 0.06 -0.55 8.41 8.35 2roqA4 HIS 343 HA -0.02 0.29 0.73 -0.75 4.63 4.88 2roqA4 HIS 343 HB2 -0.00 0.03 0.04 -0.04 3.26 3.30 2roqA4 HIS 343 HB3 -0.01 0.01 -0.12 -0.04 3.20 3.04 2roqA4 HIS 343 HD2 0.03 -0.06 0.06 -0.04 6.97 6.96 2roqA4 HIS 343 HE1 0.01 0.00 0.01 -0.04 7.75 7.72