============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 4 0.840 32.335 -11.466 18.910 -99.200 -91.000 TYR 11 0.840 26.143 -3.664 28.253 -99.200 -91.000 PHE 25 1.000 7.841 0.500 20.454 -99.200 -91.000 TRP 40 1.040 21.286 0.153 5.089 -99.200 -91.000 TRP6 40 1.020 23.500 -0.170 4.301 -99.200 -91.000 HIS 41 0.900 20.209 4.815 6.102 -99.200 -91.000 PHE 46 1.000 34.948 0.108 9.686 -99.200 -91.000 PHE 56 1.000 31.731 1.440 16.690 -99.200 -91.000 HIS 61 0.900 25.756 12.150 18.474 -99.200 -91.000 HIS 67 0.900 25.366 12.578 7.789 -99.200 -91.000 PHE 87 1.000 15.848 -2.294 28.969 -99.200 -91.000 TYR 92 0.840 21.160 6.363 23.151 -99.200 -91.000 PHE 95 1.000 17.387 0.541 22.319 -99.200 -91.000 TYR 96 0.840 19.704 3.861 18.136 -99.200 -91.000 PHE 114 1.000 23.494 -7.313 20.269 -99.200 -91.000 HIS 115 0.900 28.536 -12.341 19.003 -99.200 -91.000 HIS 139 0.900 27.874 4.483 -5.033 -99.200 -91.000 PHE 144 1.000 26.498 -2.550 0.497 -99.200 -91.000 HIS 162 0.900 16.382 -2.316 -0.660 -99.200 -91.000 HIS 168 0.900 8.183 5.367 3.473 -99.200 -91.000 PHE 174 1.000 14.698 6.440 -5.927 -99.200 -91.000 TRP 178 1.040 12.751 -2.455 -3.092 -99.200 -91.000 TRP6 178 1.020 12.779 -0.906 -1.303 -99.200 -91.000 PHE 185 1.000 14.630 -10.871 5.891 -99.200 -91.000 TYR 189 0.840 15.667 -7.306 -3.495 -99.200 -91.000 PHE 190 1.000 17.513 -11.921 -3.218 -99.200 -91.000 PHE 216 1.000 27.253 -7.558 -7.339 -99.200 -91.000 TYR 223 0.840 21.372 -15.323 -2.008 -99.200 -91.000 PHE 230 1.000 17.373 -13.518 1.445 -99.200 -91.000 PHE 231 1.000 14.874 -16.537 5.625 -99.200 -91.000 TYR 234 0.840 19.555 -10.337 6.014 -99.200 -91.000 HIS 238 0.900 21.200 -7.747 10.406 -99.200 -91.000 PHE 246 1.000 31.621 -5.200 19.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apxA1 GLY 2 HA2 -0.28 0.20 0.29 -0.51 4.01 3.70 1apxA1 GLY 2 HA3 -0.28 -0.11 0.09 -0.51 4.01 3.19 1apxA1 LYS 3 H -0.54 0.50 0.25 -0.55 8.42 8.08 1apxA1 LYS 3 HA -0.32 0.16 0.88 -0.75 4.32 4.29 1apxA1 LYS 3 HB2 -0.21 -0.03 0.15 -0.04 1.87 1.73 1apxA1 LYS 3 HB3 -0.20 -0.05 0.02 -0.04 1.79 1.52 1apxA1 LYS 3 HG2 -0.11 -0.06 -0.01 -0.04 1.46 1.24 1apxA1 LYS 3 HG3 -0.13 -0.03 0.06 -0.04 1.46 1.32 1apxA1 LYS 3 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.56 1apxA1 LYS 3 HD3 -0.14 0.09 -0.38 -0.04 1.68 1.20 1apxA1 LYS 3 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.80 1apxA1 LYS 3 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.89 1apxA1 SER 4 H -0.38 0.31 0.04 -0.55 8.46 7.88 1apxA1 SER 4 HA -0.27 0.17 0.88 -0.75 4.49 4.52 1apxA1 SER 4 HB2 -0.17 -0.05 0.11 -0.04 3.95 3.79 1apxA1 SER 4 HB3 -0.13 0.03 0.02 -0.04 3.93 3.81 1apxA1 TYR 5 H -0.36 0.17 -0.04 -0.55 8.29 7.52 1apxA1 TYR 5 HA -0.32 0.09 0.51 -0.75 4.56 4.09 1apxA1 TYR 5 HB2 -0.14 -0.06 0.06 -0.04 3.06 2.88 1apxA1 TYR 5 HB3 -0.11 0.12 0.03 -0.04 2.98 2.98 1apxA1 TYR 5 HD2 -0.36 -0.01 -0.07 -0.04 7.15 6.67 1apxA1 TYR 5 HE2 -0.31 0.05 -0.11 -0.04 6.85 6.44 1apxA1 PRO 6 HA -0.01 0.02 0.45 -0.51 4.44 4.39 1apxA1 PRO 6 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.18 1apxA1 PRO 6 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1apxA1 PRO 6 HG2 0.26 0.07 0.10 -0.04 2.03 2.42 1apxA1 PRO 6 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1apxA1 PRO 6 HD2 0.18 0.26 0.20 -0.04 3.68 4.28 1apxA1 PRO 6 HD3 -0.17 0.10 0.26 -0.04 3.65 3.79 1apxA1 THR 7 H -0.00 0.12 0.13 -0.55 8.28 7.99 1apxA1 THR 7 HA 0.02 0.14 0.75 -0.75 4.39 4.55 1apxA1 THR 7 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1apxA1 THR 7 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1apxA1 VAL 8 H 0.01 0.20 0.09 -0.55 8.24 7.98 1apxA1 VAL 8 HA -0.09 0.12 0.73 -0.75 4.13 4.14 1apxA1 VAL 8 HB -0.02 0.12 -0.03 -0.04 2.12 2.15 1apxA1 VAL 8 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.93 1apxA1 VAL 8 HG23 -0.53 -0.01 -0.10 -0.04 0.95 0.26 1apxA1 SER 9 H 0.03 0.11 0.15 -0.55 8.46 8.19 1apxA1 SER 9 HA 0.04 0.23 0.54 -0.75 4.49 4.55 1apxA1 SER 9 HB2 0.06 0.06 0.14 -0.04 3.95 4.17 1apxA1 SER 9 HB3 0.05 0.12 0.15 -0.04 3.93 4.21 1apxA1 PRO 10 HA 0.05 0.11 0.37 -0.51 4.44 4.46 1apxA1 PRO 10 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 1apxA1 PRO 10 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1apxA1 PRO 10 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1apxA1 PRO 10 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1apxA1 PRO 10 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1apxA1 PRO 10 HD3 0.04 0.21 0.26 -0.04 3.65 4.11 1apxA1 ASP 11 H 0.07 0.11 -0.28 -0.55 8.40 7.75 1apxA1 ASP 11 HA 0.04 0.14 0.53 -0.75 4.63 4.59 1apxA1 ASP 11 HB2 0.06 -0.02 0.05 -0.04 2.71 2.76 1apxA1 ASP 11 HB3 0.04 0.06 -0.00 -0.04 2.70 2.75 1apxA1 TYR 12 H 0.19 0.12 -0.23 -0.55 8.29 7.82 1apxA1 TYR 12 HA 0.03 0.08 0.36 -0.75 4.56 4.27 1apxA1 TYR 12 HB2 0.03 -0.07 0.13 -0.04 3.06 3.11 1apxA1 TYR 12 HB3 0.04 0.08 0.07 -0.04 2.98 3.12 1apxA1 TYR 12 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 1apxA1 TYR 12 HE2 0.05 0.09 0.05 -0.04 6.85 7.00 1apxA1 GLN 13 H 0.17 0.58 -0.17 -0.55 8.47 8.50 1apxA1 GLN 13 HA 0.15 0.04 0.33 -0.75 4.36 4.12 1apxA1 GLN 13 HB2 0.10 0.05 -0.03 -0.04 2.15 2.23 1apxA1 GLN 13 HB3 0.07 0.08 0.04 -0.04 2.02 2.18 1apxA1 GLN 13 HG2 0.05 -0.02 -0.15 -0.04 2.40 2.23 1apxA1 GLN 13 HG3 0.07 0.01 0.01 -0.04 2.39 2.44 1apxA1 GLN 13 HE21 0.03 0.00 -0.02 -0.04 6.97 6.93 1apxA1 GLN 13 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1apxA1 LYS 14 H 0.05 0.45 -0.22 -0.55 8.42 8.14 1apxA1 LYS 14 HA 0.02 0.04 0.49 -0.75 4.32 4.11 1apxA1 LYS 14 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 1apxA1 LYS 14 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1apxA1 LYS 14 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1apxA1 LYS 14 HG3 0.03 0.27 0.13 -0.04 1.46 1.86 1apxA1 LYS 14 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1apxA1 LYS 14 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1apxA1 LYS 14 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1apxA1 LYS 14 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1apxA1 ALA 15 H -0.01 0.45 -0.31 -0.55 8.40 7.98 1apxA1 ALA 15 HA 0.08 0.03 0.41 -0.75 4.34 4.10 1apxA1 ALA 15 HB3 -0.13 0.05 0.12 -0.04 1.41 1.42 1apxA1 ILE 16 H -0.09 0.51 -0.16 -0.55 8.25 7.95 1apxA1 ILE 16 HA -0.22 -0.00 0.36 -0.75 4.18 3.57 1apxA1 ILE 16 HB 0.04 0.17 0.16 -0.04 1.89 2.21 1apxA1 ILE 16 HG12 -0.07 0.13 0.03 -0.04 1.49 1.54 1apxA1 ILE 16 HG13 0.29 -0.04 -0.03 -0.04 1.21 1.39 1apxA1 ILE 16 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.74 1apxA1 ILE 16 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1apxA1 GLU 17 H -0.04 0.47 -0.15 -0.55 8.60 8.33 1apxA1 GLU 17 HA -0.07 0.03 0.41 -0.75 4.29 3.91 1apxA1 GLU 17 HB2 -0.01 0.07 0.15 -0.04 2.09 2.25 1apxA1 GLU 17 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.96 1apxA1 GLU 17 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 1apxA1 GLU 17 HG3 0.00 0.29 0.13 -0.04 2.34 2.72 1apxA1 LYS 18 H -0.07 0.48 -0.29 -0.55 8.42 7.99 1apxA1 LYS 18 HA 0.00 0.03 0.50 -0.75 4.32 4.09 1apxA1 LYS 18 HB2 0.08 0.07 0.12 -0.04 1.87 2.10 1apxA1 LYS 18 HB3 0.20 0.11 0.14 -0.04 1.79 2.19 1apxA1 LYS 18 HG2 0.31 -0.02 -0.07 -0.04 1.46 1.64 1apxA1 LYS 18 HG3 0.10 -0.04 0.05 -0.04 1.46 1.53 1apxA1 LYS 18 HD2 0.25 0.04 -0.00 -0.04 1.69 1.93 1apxA1 LYS 18 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.70 1apxA1 LYS 18 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1apxA1 LYS 18 HE3 0.08 0.05 -0.02 -0.04 2.99 3.06 1apxA1 ALA 19 H -0.46 0.64 0.00 -0.55 8.40 8.04 1apxA1 ALA 19 HA -0.52 0.01 0.37 -0.75 4.34 3.45 1apxA1 ALA 19 HB3 -0.78 0.02 0.05 -0.04 1.41 0.66 1apxA1 LYS 20 H -0.21 0.52 -0.29 -0.55 8.42 7.88 1apxA1 LYS 20 HA -0.19 0.03 0.38 -0.75 4.32 3.79 1apxA1 LYS 20 HB2 -0.20 0.11 0.09 -0.04 1.87 1.83 1apxA1 LYS 20 HB3 -0.12 0.11 0.09 -0.04 1.79 1.82 1apxA1 LYS 20 HG2 -0.12 -0.04 -0.15 -0.04 1.46 1.12 1apxA1 LYS 20 HG3 -0.19 -0.00 0.01 -0.04 1.46 1.23 1apxA1 LYS 20 HD2 -0.15 0.00 -0.04 -0.04 1.69 1.47 1apxA1 LYS 20 HD3 -0.09 0.00 -0.03 -0.04 1.68 1.52 1apxA1 LYS 20 HE2 -0.10 -0.02 -0.06 -0.04 2.99 2.77 1apxA1 LYS 20 HE3 -0.14 0.03 -0.06 -0.04 2.99 2.78 1apxA1 ARG 21 H -0.07 0.37 -0.21 -0.55 8.46 7.99 1apxA1 ARG 21 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1apxA1 ARG 21 HB2 -0.00 0.13 0.17 -0.04 1.90 2.16 1apxA1 ARG 21 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1apxA1 ARG 21 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1apxA1 ARG 21 HG3 -0.04 0.30 0.16 -0.04 1.67 2.05 1apxA1 ARG 21 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1apxA1 ARG 21 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 1apxA1 LYS 22 H 0.00 0.50 -0.12 -0.55 8.42 8.24 1apxA1 LYS 22 HA 0.07 0.01 0.44 -0.75 4.32 4.08 1apxA1 LYS 22 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 1apxA1 LYS 22 HB3 0.12 -0.04 -0.03 -0.04 1.79 1.80 1apxA1 LYS 22 HG2 0.13 0.00 0.03 -0.04 1.46 1.58 1apxA1 LYS 22 HG3 0.34 0.01 -0.03 -0.04 1.46 1.73 1apxA1 LYS 22 HD2 0.10 0.00 0.00 -0.04 1.69 1.75 1apxA1 LYS 22 HD3 0.08 -0.04 0.03 -0.04 1.68 1.71 1apxA1 LYS 22 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1apxA1 LYS 22 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1apxA1 LEU 23 H -0.02 0.67 -0.15 -0.55 8.37 8.32 1apxA1 LEU 23 HA 0.08 -0.02 0.42 -0.75 4.35 4.07 1apxA1 LEU 23 HB2 -0.10 0.15 0.15 -0.04 1.64 1.80 1apxA1 LEU 23 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1apxA1 LEU 23 HG -0.05 0.08 0.01 -0.04 1.64 1.64 1apxA1 LEU 23 HD13 -0.38 -0.02 -0.17 -0.04 0.93 0.32 1apxA1 LEU 23 HD23 -0.13 -0.03 -0.01 -0.04 0.89 0.69 1apxA1 ARG 24 H -0.02 0.51 -0.21 -0.55 8.46 8.20 1apxA1 ARG 24 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1apxA1 ARG 24 HB2 -0.01 0.14 0.21 -0.04 1.90 2.20 1apxA1 ARG 24 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.71 1apxA1 ARG 24 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.58 1apxA1 ARG 24 HG3 -0.06 0.20 0.10 -0.04 1.67 1.86 1apxA1 ARG 24 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1apxA1 ARG 24 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 1apxA1 GLY 25 H 0.04 0.44 -0.07 -0.55 8.43 8.29 1apxA1 GLY 25 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 1apxA1 GLY 25 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 1apxA1 PHE 26 H 0.20 0.52 -0.18 -0.55 8.34 8.34 1apxA1 PHE 26 HA 0.01 0.01 0.40 -0.75 4.62 4.29 1apxA1 PHE 26 HB2 0.03 0.02 0.10 -0.04 3.15 3.26 1apxA1 PHE 26 HB3 0.02 0.07 0.15 -0.04 3.06 3.25 1apxA1 PHE 26 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 1apxA1 PHE 26 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1apxA1 PHE 26 HZ 0.04 0.03 -0.02 -0.04 7.32 7.32 1apxA1 ILE 27 H 0.16 0.72 -0.05 -0.55 8.25 8.53 1apxA1 ILE 27 HA -0.07 -0.05 0.37 -0.75 4.18 3.68 1apxA1 ILE 27 HB 0.03 0.21 0.11 -0.04 1.89 2.20 1apxA1 ILE 27 HG12 0.12 -0.08 -0.06 -0.04 1.49 1.42 1apxA1 ILE 27 HG13 0.25 0.01 0.05 -0.04 1.21 1.47 1apxA1 ILE 27 HG23 -0.00 -0.04 -0.20 -0.04 0.93 0.65 1apxA1 ILE 27 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1apxA1 ALA 28 H -0.01 0.65 -0.13 -0.55 8.40 8.36 1apxA1 ALA 28 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1apxA1 ALA 28 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 1apxA1 GLU 29 H -0.07 0.55 -0.12 -0.55 8.60 8.41 1apxA1 GLU 29 HA -0.06 0.02 0.43 -0.75 4.29 3.93 1apxA1 GLU 29 HB2 -0.04 0.00 0.14 -0.04 2.09 2.14 1apxA1 GLU 29 HB3 -0.14 0.08 0.16 -0.04 1.99 2.05 1apxA1 GLU 29 HG2 -0.08 0.01 -0.11 -0.04 2.34 2.12 1apxA1 GLU 29 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.24 1apxA1 LYS 30 H -0.27 0.51 -0.12 -0.55 8.42 7.99 1apxA1 LYS 30 HA -0.16 0.10 0.68 -0.75 4.32 4.19 1apxA1 LYS 30 HB2 -0.50 0.07 0.07 -0.04 1.87 1.48 1apxA1 LYS 30 HB3 -0.24 -0.08 0.05 -0.04 1.79 1.48 1apxA1 LYS 30 HG2 -0.60 0.02 0.00 -0.04 1.46 0.83 1apxA1 LYS 30 HG3 -1.01 -0.03 -0.01 -0.04 1.46 0.37 1apxA1 LYS 30 HD2 -0.14 -0.03 0.03 -0.04 1.69 1.51 1apxA1 LYS 30 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.52 1apxA1 LYS 30 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1apxA1 LYS 30 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1apxA1 LYS 31 H -0.09 0.35 -0.41 -0.55 8.42 7.71 1apxA1 LYS 31 HA -0.03 0.05 0.35 -0.75 4.32 3.94 1apxA1 LYS 31 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 1apxA1 LYS 31 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.83 1apxA1 LYS 31 HG2 -0.03 0.15 0.01 -0.04 1.46 1.55 1apxA1 LYS 31 HG3 -0.04 0.08 -0.39 -0.04 1.46 1.06 1apxA1 LYS 31 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1apxA1 LYS 31 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 1apxA1 LYS 31 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1apxA1 LYS 31 HE3 -0.00 0.05 0.03 -0.04 2.99 3.02 1apxA1 CYS 32 H -0.05 0.26 -0.15 -0.55 8.50 8.01 1apxA1 CYS 32 HA 0.01 0.20 0.87 -0.75 4.58 4.91 1apxA1 CYS 32 HB2 0.02 -0.11 0.11 -0.04 2.97 2.95 1apxA1 CYS 32 HB3 -0.02 0.15 -0.11 -0.04 2.97 2.95 1apxA1 ALA 33 H 0.01 0.20 -0.19 -0.55 8.40 7.87 1apxA1 ALA 33 HA 0.02 0.01 0.37 -0.75 4.34 3.98 1apxA1 ALA 33 HB3 0.02 0.07 0.06 -0.04 1.41 1.51 1apxA1 PRO 34 HA 0.09 0.12 0.31 -0.51 4.44 4.45 1apxA1 PRO 34 HB2 0.11 -0.03 0.05 -0.04 2.28 2.37 1apxA1 PRO 34 HB3 0.13 0.07 -0.08 -0.04 2.02 2.10 1apxA1 PRO 34 HG2 0.09 0.08 0.08 -0.04 2.03 2.23 1apxA1 PRO 34 HG3 0.09 0.11 0.02 -0.04 2.03 2.21 1apxA1 PRO 34 HD2 0.05 0.12 -0.12 -0.04 3.68 3.68 1apxA1 PRO 34 HD3 0.05 0.12 0.06 -0.04 3.65 3.84 1apxA1 LEU 35 H 0.06 0.21 -0.23 -0.55 8.37 7.86 1apxA1 LEU 35 HA 0.05 0.06 0.39 -0.75 4.35 4.10 1apxA1 LEU 35 HB2 0.03 0.00 0.07 -0.04 1.64 1.71 1apxA1 LEU 35 HB3 0.03 0.13 0.06 -0.04 1.64 1.82 1apxA1 LEU 35 HG -0.01 -0.05 -0.11 -0.04 1.64 1.43 1apxA1 LEU 35 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1apxA1 LEU 35 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1apxA1 ILE 36 H 0.03 0.47 -0.23 -0.55 8.25 7.98 1apxA1 ILE 36 HA -0.01 0.01 0.53 -0.75 4.18 3.96 1apxA1 ILE 36 HB 0.02 0.14 0.11 -0.04 1.89 2.12 1apxA1 ILE 36 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.46 1apxA1 ILE 36 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 1apxA1 ILE 36 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1apxA1 ILE 36 HD13 0.05 0.03 -0.09 -0.04 0.88 0.84 1apxA1 LEU 37 H 0.05 0.58 -0.09 -0.55 8.37 8.37 1apxA1 LEU 37 HA 0.09 0.02 0.47 -0.75 4.35 4.18 1apxA1 LEU 37 HB2 0.08 0.01 0.04 -0.04 1.64 1.73 1apxA1 LEU 37 HB3 0.10 0.13 0.11 -0.04 1.64 1.94 1apxA1 LEU 37 HG 0.13 -0.03 -0.20 -0.04 1.64 1.51 1apxA1 LEU 37 HD13 0.20 -0.00 0.04 -0.04 0.93 1.13 1apxA1 LEU 37 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 1apxA1 ARG 38 H 0.08 0.51 -0.16 -0.55 8.46 8.33 1apxA1 ARG 38 HA 0.30 0.02 0.38 -0.75 4.34 4.29 1apxA1 ARG 38 HB2 0.11 0.07 0.09 -0.04 1.90 2.13 1apxA1 ARG 38 HB3 0.01 0.09 0.11 -0.04 1.80 1.97 1apxA1 ARG 38 HG2 -0.46 -0.04 -0.12 -0.04 1.67 1.00 1apxA1 ARG 38 HG3 0.13 -0.03 0.01 -0.04 1.67 1.75 1apxA1 ARG 38 HD2 0.11 -0.03 -0.02 -0.04 3.22 3.24 1apxA1 ARG 38 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1apxA1 LEU 39 H -0.02 0.41 -0.35 -0.55 8.37 7.86 1apxA1 LEU 39 HA -0.12 0.01 0.38 -0.75 4.35 3.87 1apxA1 LEU 39 HB2 -0.11 0.01 0.12 -0.04 1.64 1.62 1apxA1 LEU 39 HB3 -0.09 0.19 0.17 -0.04 1.64 1.87 1apxA1 LEU 39 HG -0.30 -0.02 -0.30 -0.04 1.64 0.97 1apxA1 LEU 39 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.52 1apxA1 LEU 39 HD23 -0.45 -0.02 -0.11 -0.04 0.89 0.27 1apxA1 ALA 40 H 0.03 0.53 -0.13 -0.55 8.40 8.28 1apxA1 ALA 40 HA 0.04 -0.03 0.34 -0.75 4.34 3.93 1apxA1 ALA 40 HB3 0.08 0.05 0.12 -0.04 1.41 1.61 1apxA1 TRP 41 H 0.24 0.60 -0.20 -0.55 7.97 8.06 1apxA1 TRP 41 HA -0.04 0.03 0.45 -0.75 4.62 4.31 1apxA1 TRP 41 HB2 -0.02 -0.02 0.05 -0.04 3.23 3.20 1apxA1 TRP 41 HB3 0.04 0.18 0.16 -0.04 3.23 3.56 1apxA1 TRP 41 HD1 0.17 0.00 0.00 -0.04 7.22 7.35 1apxA1 TRP 41 HE1 0.24 -0.03 -0.07 -0.04 10.20 10.30 1apxA1 TRP 41 HE3 -0.03 0.01 0.02 -0.04 7.59 7.55 1apxA1 TRP 41 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 1apxA1 TRP 41 HZ3 -0.24 0.04 -0.02 -0.04 7.13 6.86 1apxA1 TRP 41 HH2 -0.59 -0.00 -0.02 -0.04 7.19 6.54 1apxA1 HIS 42 H -0.01 0.67 -0.13 -0.55 8.41 8.40 1apxA1 HIS 42 HA -0.84 -0.00 0.27 -0.75 4.63 3.29 1apxA1 HIS 42 HB2 -0.17 0.10 0.09 -0.04 3.26 3.25 1apxA1 HIS 42 HB3 -0.21 -0.07 -0.06 -0.04 3.20 2.82 1apxA1 HIS 42 HD2 -1.00 -0.07 -0.10 -0.04 6.97 5.76 1apxA1 HIS 42 HE1 0.06 0.46 0.03 -0.04 7.75 8.26 1apxA1 SER 43 H -0.04 0.38 -0.49 -0.55 8.46 7.75 1apxA1 SER 43 HA -0.04 -0.03 0.46 -0.75 4.49 4.13 1apxA1 SER 43 HB2 0.01 0.19 0.12 -0.04 3.95 4.23 1apxA1 SER 43 HB3 0.04 -0.17 -0.03 -0.04 3.93 3.72 1apxA1 ALA 44 H -0.05 0.49 -0.11 -0.55 8.40 8.19 1apxA1 ALA 44 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 1apxA1 ALA 44 HB3 0.00 0.08 0.07 -0.04 1.41 1.52 1apxA1 GLY 45 H -0.32 0.67 -0.06 -0.55 8.43 8.17 1apxA1 GLY 45 HA2 -0.09 0.05 0.25 -0.51 4.01 3.72 1apxA1 GLY 45 HA3 -0.74 0.00 0.27 -0.51 4.01 3.03 1apxA1 THR 46 H -0.11 0.23 -0.58 -0.55 8.28 7.27 1apxA1 THR 46 HA -0.12 0.10 0.60 -0.75 4.39 4.22 1apxA1 THR 46 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 1apxA1 THR 46 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.02 1apxA1 PHE 47 H 0.13 0.28 -0.28 -0.55 8.34 7.92 1apxA1 PHE 47 HA 0.03 0.24 0.42 -0.75 4.62 4.55 1apxA1 PHE 47 HB2 0.05 0.01 -0.07 -0.04 3.15 3.11 1apxA1 PHE 47 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 1apxA1 PHE 47 HD2 0.09 0.14 -0.28 -0.04 7.28 7.19 1apxA1 PHE 47 HE2 0.06 0.04 -0.14 -0.04 7.38 7.29 1apxA1 PHE 47 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1apxA1 ASP 48 H -0.55 0.59 0.23 -0.55 8.40 8.12 1apxA1 ASP 48 HA -0.25 0.17 0.82 -0.75 4.63 4.62 1apxA1 ASP 48 HB2 -0.15 0.14 -0.06 -0.04 2.71 2.59 1apxA1 ASP 48 HB3 -0.21 -0.15 0.18 -0.04 2.70 2.47 1apxA1 SER 49 H -0.23 0.88 0.29 -0.55 8.46 8.86 1apxA1 SER 49 HA -0.33 0.06 0.40 -0.75 4.49 3.87 1apxA1 SER 49 HB2 0.05 -0.08 0.07 -0.04 3.95 3.94 1apxA1 SER 49 HB3 0.13 0.14 0.06 -0.04 3.93 4.22 1apxA1 LYS 50 H -0.12 0.06 -0.20 -0.55 8.42 7.60 1apxA1 LYS 50 HA -0.04 0.07 0.39 -0.75 4.32 3.99 1apxA1 LYS 50 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 1apxA1 LYS 50 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.67 1apxA1 LYS 50 HG2 -0.04 0.05 -0.26 -0.04 1.46 1.17 1apxA1 LYS 50 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.39 1apxA1 LYS 50 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 1apxA1 LYS 50 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1apxA1 LYS 50 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1apxA1 LYS 50 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 1apxA1 THR 51 H -0.14 0.11 -0.17 -0.55 8.28 7.53 1apxA1 THR 51 HA -0.05 0.19 0.83 -0.75 4.39 4.60 1apxA1 THR 51 HB -0.06 -0.05 -0.02 -0.04 4.32 4.14 1apxA1 THR 51 HG23 -0.11 -0.05 -0.02 -0.04 1.22 1.00 1apxA1 LYS 52 H -0.23 0.29 -0.02 -0.55 8.42 7.91 1apxA1 LYS 52 HA -0.25 0.07 0.28 -0.75 4.32 3.67 1apxA1 LYS 52 HB2 -0.00 0.07 -0.19 -0.04 1.87 1.70 1apxA1 LYS 52 HB3 0.08 -0.04 0.27 -0.04 1.79 2.05 1apxA1 LYS 52 HG2 0.20 0.04 0.06 -0.04 1.46 1.71 1apxA1 LYS 52 HG3 0.03 0.10 -0.05 -0.04 1.46 1.49 1apxA1 LYS 52 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 1apxA1 LYS 52 HD3 0.08 -0.02 0.05 -0.04 1.68 1.75 1apxA1 LYS 52 HE2 0.16 0.10 0.03 -0.04 2.99 3.24 1apxA1 LYS 52 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1apxA1 THR 53 H -0.21 0.08 -0.03 -0.55 8.28 7.57 1apxA1 THR 53 HA 0.02 0.24 0.92 -0.75 4.39 4.82 1apxA1 THR 53 HB -0.01 -0.08 0.10 -0.04 4.32 4.28 1apxA1 THR 53 HG23 -0.03 0.05 -0.18 -0.04 1.22 1.02 1apxA1 GLY 54 H 0.07 0.05 0.12 -0.55 8.43 8.12 1apxA1 GLY 54 HA2 0.11 -0.04 0.33 -0.51 4.01 3.90 1apxA1 GLY 54 HA3 0.08 0.33 0.44 -0.51 4.01 4.34 1apxA1 GLY 55 H 0.13 0.02 -0.05 -0.55 8.43 7.98 1apxA1 GLY 55 HA2 0.14 0.22 0.40 -0.51 4.01 4.26 1apxA1 GLY 55 HA3 0.35 0.32 0.80 -0.51 4.01 4.97 1apxA1 PRO 56 HA -0.17 -0.06 0.19 -0.51 4.44 3.89 1apxA1 PRO 56 HB2 -0.33 -0.05 0.22 -0.04 2.28 2.07 1apxA1 PRO 56 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.91 1apxA1 PRO 56 HG2 -0.81 -0.05 0.04 -0.04 2.03 1.17 1apxA1 PRO 56 HG3 -0.25 0.23 0.02 -0.04 2.03 1.98 1apxA1 PRO 56 HD2 -0.21 0.42 0.24 -0.04 3.68 4.09 1apxA1 PRO 56 HD3 -0.13 0.13 0.30 -0.04 3.65 3.91 1apxA1 PHE 57 H 0.00 0.45 0.21 -0.55 8.34 8.45 1apxA1 PHE 57 HA 0.02 0.19 0.99 -0.75 4.62 5.07 1apxA1 PHE 57 HB2 0.02 0.02 0.05 -0.04 3.15 3.21 1apxA1 PHE 57 HB3 0.02 -0.02 0.28 -0.04 3.06 3.29 1apxA1 PHE 57 HD2 0.03 0.07 -0.22 -0.04 7.28 7.13 1apxA1 PHE 57 HE2 0.07 0.02 -0.07 -0.04 7.38 7.36 1apxA1 PHE 57 HZ 0.08 0.06 -0.49 -0.04 7.32 6.93 1apxA1 GLY 58 H 0.09 0.23 -0.13 -0.55 8.43 8.07 1apxA1 GLY 58 HA2 0.21 0.04 0.10 -0.51 4.01 3.85 1apxA1 GLY 58 HA3 0.15 -0.03 0.29 -0.51 4.01 3.90 1apxA1 THR 59 H 0.06 0.14 -0.45 -0.55 8.28 7.47 1apxA1 THR 59 HA -0.29 0.17 0.25 -0.75 4.39 3.76 1apxA1 THR 59 HB -0.28 -0.07 -0.03 -0.04 4.32 3.90 1apxA1 THR 59 HG23 -0.09 0.13 -0.15 -0.04 1.22 1.07 1apxA1 ILE 60 H 0.08 0.07 -0.26 -0.55 8.25 7.59 1apxA1 ILE 60 HA -0.03 0.09 0.26 -0.75 4.18 3.75 1apxA1 ILE 60 HB 0.01 0.04 0.00 -0.04 1.89 1.89 1apxA1 ILE 60 HG12 -0.05 -0.02 -0.13 -0.04 1.49 1.25 1apxA1 ILE 60 HG13 -0.04 0.03 -0.06 -0.04 1.21 1.09 1apxA1 ILE 60 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 1apxA1 ILE 60 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.65 1apxA1 LYS 61 H 0.19 0.21 -0.39 -0.55 8.42 7.88 1apxA1 LYS 61 HA 0.06 0.05 0.38 -0.75 4.32 4.06 1apxA1 LYS 61 HB2 0.03 -0.02 0.07 -0.04 1.87 1.90 1apxA1 LYS 61 HB3 0.27 -0.04 0.03 -0.04 1.79 2.00 1apxA1 LYS 61 HG2 0.04 0.29 0.03 -0.04 1.46 1.78 1apxA1 LYS 61 HG3 0.06 0.02 -0.34 -0.04 1.46 1.15 1apxA1 LYS 61 HD2 -0.36 -0.03 -0.05 -0.04 1.69 1.21 1apxA1 LYS 61 HD3 -1.16 -0.04 -0.02 -0.04 1.68 0.42 1apxA1 LYS 61 HE2 -0.26 -0.01 -0.08 -0.04 2.99 2.61 1apxA1 LYS 61 HE3 -0.56 -0.02 -0.04 -0.04 2.99 2.33 1apxA1 HIS 62 H 0.22 0.51 -0.43 -0.55 8.41 8.16 1apxA1 HIS 62 HA -0.04 0.05 0.57 -0.75 4.63 4.45 1apxA1 HIS 62 HB2 -0.04 0.21 0.18 -0.04 3.26 3.58 1apxA1 HIS 62 HB3 -0.03 -0.21 0.07 -0.04 3.20 2.99 1apxA1 HIS 62 HD2 -0.01 -0.09 0.11 -0.04 6.97 6.94 1apxA1 HIS 62 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 1apxA1 GLN 63 H -0.03 0.17 0.19 -0.55 8.47 8.25 1apxA1 GLN 63 HA -0.01 0.11 0.34 -0.75 4.36 4.05 1apxA1 GLN 63 HB2 -0.03 0.02 0.19 -0.04 2.15 2.28 1apxA1 GLN 63 HB3 -0.00 0.02 0.01 -0.04 2.02 2.00 1apxA1 GLN 63 HG2 -0.01 0.01 0.02 -0.04 2.40 2.37 1apxA1 GLN 63 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 1apxA1 GLN 63 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1apxA1 GLN 63 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1apxA1 ALA 64 H 0.04 0.08 -0.10 -0.55 8.40 7.87 1apxA1 ALA 64 HA 0.03 0.07 0.37 -0.75 4.34 4.05 1apxA1 ALA 64 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1apxA1 GLU 65 H -0.05 0.10 -0.30 -0.55 8.60 7.81 1apxA1 GLU 65 HA -1.05 0.09 0.50 -0.75 4.29 3.08 1apxA1 GLU 65 HB2 -0.15 -0.04 0.01 -0.04 2.09 1.86 1apxA1 GLU 65 HB3 -0.11 0.17 0.04 -0.04 1.99 2.05 1apxA1 GLU 65 HG2 -0.18 0.02 -0.13 -0.04 2.34 2.01 1apxA1 GLU 65 HG3 -0.39 -0.02 0.03 -0.04 2.34 1.92 1apxA1 LEU 66 H -0.08 0.58 -0.11 -0.55 8.37 8.21 1apxA1 LEU 66 HA -0.06 0.04 0.43 -0.75 4.35 4.00 1apxA1 LEU 66 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1apxA1 LEU 66 HB3 -0.01 -0.12 -0.01 -0.04 1.64 1.45 1apxA1 LEU 66 HG -0.01 0.37 -0.02 -0.04 1.64 1.93 1apxA1 LEU 66 HD13 -0.00 -0.05 -0.08 -0.04 0.93 0.75 1apxA1 LEU 66 HD23 -0.02 -0.06 -0.08 -0.04 0.89 0.68 1apxA1 ALA 67 H -0.06 0.32 -0.57 -0.55 8.40 7.54 1apxA1 ALA 67 HA 0.03 0.03 0.44 -0.75 4.34 4.08 1apxA1 ALA 67 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1apxA1 HIS 68 H -0.04 0.45 -0.46 -0.55 8.41 7.82 1apxA1 HIS 68 HA 0.01 -0.01 0.50 -0.75 4.63 4.38 1apxA1 HIS 68 HB2 0.00 0.11 0.13 -0.04 3.26 3.46 1apxA1 HIS 68 HB3 -0.01 -0.20 0.09 -0.04 3.20 3.04 1apxA1 HIS 68 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 1apxA1 HIS 68 HE1 -0.02 0.30 -0.20 -0.04 7.75 7.77 1apxA1 GLY 69 H 0.08 0.11 0.21 -0.55 8.43 8.29 1apxA1 GLY 69 HA2 0.07 0.13 0.38 -0.51 4.01 4.08 1apxA1 GLY 69 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 1apxA1 ALA 70 H 0.09 -0.00 -0.26 -0.55 8.40 7.68 1apxA1 ALA 70 HA 0.15 0.10 0.44 -0.75 4.34 4.29 1apxA1 ALA 70 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1apxA1 ASN 71 H 0.13 0.46 -0.38 -0.55 8.53 8.20 1apxA1 ASN 71 HA 0.20 0.13 0.65 -0.75 4.76 4.99 1apxA1 ASN 71 HB2 0.06 0.23 0.09 -0.04 2.88 3.21 1apxA1 ASN 71 HB3 0.04 -0.14 0.16 -0.04 2.79 2.81 1apxA1 ASN 71 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.85 1apxA1 ASN 71 HD22 -0.11 0.45 -0.01 -0.04 7.74 8.03 1apxA1 ASN 72 H 0.11 0.33 -0.44 -0.55 8.53 7.98 1apxA1 ASN 72 HA 0.05 -0.04 0.43 -0.75 4.76 4.44 1apxA1 ASN 72 HB2 0.10 0.20 0.22 -0.04 2.88 3.35 1apxA1 ASN 72 HB3 0.07 -0.14 0.14 -0.04 2.79 2.82 1apxA1 ASN 72 HD21 0.06 -0.14 0.10 -0.04 7.03 7.00 1apxA1 ASN 72 HD22 0.08 0.56 0.30 -0.04 7.74 8.64 1apxA1 GLY 73 H 0.02 0.11 0.25 -0.55 8.43 8.26 1apxA1 GLY 73 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 1apxA1 GLY 73 HA3 -0.01 0.18 0.59 -0.51 4.01 4.27 1apxA1 LEU 74 H -0.00 0.77 -0.16 -0.55 8.37 8.43 1apxA1 LEU 74 HA -0.04 0.06 0.48 -0.75 4.35 4.10 1apxA1 LEU 74 HB2 -0.02 0.22 0.12 -0.04 1.64 1.92 1apxA1 LEU 74 HB3 -0.07 -0.08 0.04 -0.04 1.64 1.49 1apxA1 LEU 74 HG -0.08 0.12 -0.11 -0.04 1.64 1.52 1apxA1 LEU 74 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 1apxA1 LEU 74 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.61 1apxA1 ASP 75 H -0.01 0.12 -0.22 -0.55 8.40 7.75 1apxA1 ASP 75 HA -0.01 0.10 0.37 -0.75 4.63 4.34 1apxA1 ASP 75 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 1apxA1 ASP 75 HB3 0.00 0.09 0.09 -0.04 2.70 2.83 1apxA1 ILE 76 H -0.01 0.30 -0.35 -0.55 8.25 7.65 1apxA1 ILE 76 HA 0.02 0.05 0.37 -0.75 4.18 3.86 1apxA1 ILE 76 HB 0.01 -0.00 0.07 -0.04 1.89 1.92 1apxA1 ILE 76 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.43 1apxA1 ILE 76 HG13 0.02 -0.02 -0.39 -0.04 1.21 0.77 1apxA1 ILE 76 HG23 -0.02 0.10 0.07 -0.04 0.93 1.04 1apxA1 ILE 76 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1apxA1 ALA 77 H -0.01 0.26 -0.27 -0.55 8.40 7.83 1apxA1 ALA 77 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1apxA1 ALA 77 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 1apxA1 VAL 78 H -0.02 0.47 -0.11 -0.55 8.24 8.03 1apxA1 VAL 78 HA 0.06 -0.01 0.32 -0.75 4.13 3.75 1apxA1 VAL 78 HB 0.02 0.14 0.18 -0.04 2.12 2.43 1apxA1 VAL 78 HG13 0.12 -0.00 -0.11 -0.04 0.97 0.93 1apxA1 VAL 78 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.84 1apxA1 ARG 79 H 0.04 0.59 -0.05 -0.55 8.46 8.50 1apxA1 ARG 79 HA 0.07 -0.01 0.38 -0.75 4.34 4.02 1apxA1 ARG 79 HB2 0.04 0.01 0.10 -0.04 1.90 2.00 1apxA1 ARG 79 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 1apxA1 ARG 79 HG2 0.05 0.03 -0.13 -0.04 1.67 1.58 1apxA1 ARG 79 HG3 0.04 -0.04 0.05 -0.04 1.67 1.68 1apxA1 ARG 79 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 1apxA1 ARG 79 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 1apxA1 LEU 80 H 0.08 0.47 -0.38 -0.55 8.37 7.99 1apxA1 LEU 80 HA 0.16 -0.01 0.38 -0.75 4.35 4.13 1apxA1 LEU 80 HB2 0.13 0.16 0.23 -0.04 1.64 2.12 1apxA1 LEU 80 HB3 0.30 -0.06 -0.08 -0.04 1.64 1.76 1apxA1 LEU 80 HG 0.09 0.04 0.03 -0.04 1.64 1.77 1apxA1 LEU 80 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.88 1apxA1 LEU 80 HD23 0.20 -0.02 0.00 -0.04 0.89 1.04 1apxA1 LEU 81 H 0.14 0.49 -0.08 -0.55 8.37 8.37 1apxA1 LEU 81 HA -0.06 0.05 0.57 -0.75 4.35 4.16 1apxA1 LEU 81 HB2 0.37 0.08 0.07 -0.04 1.64 2.12 1apxA1 LEU 81 HB3 0.50 -0.10 0.03 -0.04 1.64 2.02 1apxA1 LEU 81 HG 0.13 0.16 0.05 -0.04 1.64 1.93 1apxA1 LEU 81 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1apxA1 LEU 81 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1apxA1 GLU 82 H 0.12 0.48 -0.19 -0.55 8.60 8.46 1apxA1 GLU 82 HA 0.07 -0.07 0.30 -0.75 4.29 3.84 1apxA1 GLU 82 HB2 0.11 0.11 0.09 -0.04 2.09 2.36 1apxA1 GLU 82 HB3 0.05 0.11 0.06 -0.04 1.99 2.17 1apxA1 GLU 82 HG2 0.06 -0.01 -0.04 -0.04 2.34 2.31 1apxA1 GLU 82 HG3 0.03 -0.04 -0.13 -0.04 2.34 2.15 1apxA1 PRO 83 HA -0.04 0.01 0.38 -0.51 4.44 4.27 1apxA1 PRO 83 HB2 -0.11 0.05 0.02 -0.04 2.28 2.19 1apxA1 PRO 83 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 1apxA1 PRO 83 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 1apxA1 PRO 83 HG3 0.00 -0.04 0.04 -0.04 2.03 2.00 1apxA1 PRO 83 HD2 -0.03 0.39 -0.32 -0.04 3.68 3.68 1apxA1 PRO 83 HD3 0.03 0.18 0.04 -0.04 3.65 3.85 1apxA1 ILE 84 H -0.12 0.35 -0.26 -0.55 8.25 7.67 1apxA1 ILE 84 HA -0.04 0.04 0.46 -0.75 4.18 3.89 1apxA1 ILE 84 HB 0.08 0.15 0.14 -0.04 1.89 2.21 1apxA1 ILE 84 HG12 -0.30 -0.01 -0.05 -0.04 1.49 1.09 1apxA1 ILE 84 HG13 -0.12 -0.03 -0.03 -0.04 1.21 0.98 1apxA1 ILE 84 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 1apxA1 ILE 84 HD13 -0.70 -0.02 -0.01 -0.04 0.88 0.11 1apxA1 LYS 85 H -0.13 0.58 -0.01 -0.55 8.42 8.31 1apxA1 LYS 85 HA -0.83 -0.01 0.27 -0.75 4.32 2.99 1apxA1 LYS 85 HB2 -0.75 -0.03 -0.04 -0.04 1.87 1.02 1apxA1 LYS 85 HB3 -0.24 0.08 0.08 -0.04 1.79 1.67 1apxA1 LYS 85 HG2 -0.94 -0.06 -0.09 -0.04 1.46 0.32 1apxA1 LYS 85 HG3 -0.58 0.02 -0.25 -0.04 1.46 0.61 1apxA1 LYS 85 HD2 -0.95 0.01 0.03 -0.04 1.69 0.73 1apxA1 LYS 85 HD3 -1.90 -0.07 -0.09 -0.04 1.68 -0.42 1apxA1 LYS 85 HE2 -0.64 0.01 -0.38 -0.04 2.99 1.93 1apxA1 LYS 85 HE3 -1.59 -0.17 -0.20 -0.04 2.99 0.98 1apxA1 GLU 86 H -0.13 0.68 -0.28 -0.55 8.60 8.32 1apxA1 GLU 86 HA -0.13 -0.01 0.25 -0.75 4.29 3.65 1apxA1 GLU 86 HB2 -0.09 0.16 0.07 -0.04 2.09 2.20 1apxA1 GLU 86 HB3 -0.09 -0.06 0.01 -0.04 1.99 1.81 1apxA1 GLU 86 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.19 1apxA1 GLU 86 HG3 -0.04 0.11 -0.05 -0.04 2.34 2.32 1apxA1 GLN 87 H -0.19 0.48 -0.41 -0.55 8.47 7.80 1apxA1 GLN 87 HA -0.31 0.02 0.52 -0.75 4.36 3.84 1apxA1 GLN 87 HB2 -0.63 0.14 0.10 -0.04 2.15 1.71 1apxA1 GLN 87 HB3 -0.63 -0.11 0.15 -0.04 2.02 1.39 1apxA1 GLN 87 HG2 -0.19 -0.08 0.03 -0.04 2.40 2.11 1apxA1 GLN 87 HG3 -0.17 0.22 0.12 -0.04 2.39 2.52 1apxA1 GLN 87 HE21 -0.04 -0.09 -0.06 -0.04 6.97 6.74 1apxA1 GLN 87 HE22 -0.08 0.28 -0.10 -0.04 7.69 7.75 1apxA1 PHE 88 H -0.18 0.61 -0.44 -0.55 8.34 7.78 1apxA1 PHE 88 HA -0.16 0.11 0.90 -0.75 4.62 4.72 1apxA1 PHE 88 HB2 -0.33 0.09 0.15 -0.04 3.15 3.01 1apxA1 PHE 88 HB3 -0.22 -0.20 0.14 -0.04 3.06 2.73 1apxA1 PHE 88 HD2 -0.16 0.06 -0.04 -0.04 7.28 7.11 1apxA1 PHE 88 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.22 1apxA1 PHE 88 HZ -0.04 -0.02 -0.21 -0.04 7.32 7.01 1apxA1 PRO 89 HA -0.11 0.12 0.27 -0.51 4.44 4.20 1apxA1 PRO 89 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 1apxA1 PRO 89 HB3 -0.07 0.06 0.08 -0.04 2.02 2.04 1apxA1 PRO 89 HG2 -0.06 -0.05 -0.04 -0.04 2.03 1.83 1apxA1 PRO 89 HG3 -0.07 0.04 0.01 -0.04 2.03 1.96 1apxA1 PRO 89 HD2 -0.14 0.15 -0.06 -0.04 3.68 3.59 1apxA1 PRO 89 HD3 -0.14 0.36 -0.13 -0.04 3.65 3.70 1apxA1 ILE 90 H -0.05 0.05 -0.46 -0.55 8.25 7.24 1apxA1 ILE 90 HA -0.00 0.07 0.52 -0.75 4.18 4.02 1apxA1 ILE 90 HB -0.08 0.01 0.01 -0.04 1.89 1.78 1apxA1 ILE 90 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 1apxA1 ILE 90 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.14 1apxA1 ILE 90 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1apxA1 ILE 90 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1apxA1 VAL 91 H -0.16 0.27 -0.11 -0.55 8.24 7.70 1apxA1 VAL 91 HA -0.37 -0.02 0.59 -0.75 4.13 3.58 1apxA1 VAL 91 HB -0.22 0.16 0.07 -0.04 2.12 2.09 1apxA1 VAL 91 HG13 -0.07 0.03 -0.06 -0.04 0.97 0.83 1apxA1 VAL 91 HG23 -0.40 -0.02 -0.06 -0.04 0.95 0.43 1apxA1 SER 92 H 0.17 0.04 0.18 -0.55 8.46 8.30 1apxA1 SER 92 HA 0.01 0.22 0.57 -0.75 4.49 4.54 1apxA1 SER 92 HB2 0.12 -0.11 0.11 -0.04 3.95 4.02 1apxA1 SER 92 HB3 0.14 0.13 0.16 -0.04 3.93 4.32 1apxA1 TYR 93 H 0.17 0.22 0.13 -0.55 8.29 8.26 1apxA1 TYR 93 HA -0.25 0.12 0.39 -0.75 4.56 4.08 1apxA1 TYR 93 HB2 -0.05 -0.00 0.14 -0.04 3.06 3.11 1apxA1 TYR 93 HB3 -0.33 -0.01 0.03 -0.04 2.98 2.63 1apxA1 TYR 93 HD2 -0.24 -0.04 0.03 -0.04 7.15 6.86 1apxA1 TYR 93 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1apxA1 ALA 94 H 0.11 0.10 -0.29 -0.55 8.40 7.76 1apxA1 ALA 94 HA 0.04 -0.11 0.22 -0.75 4.34 3.74 1apxA1 ALA 94 HB3 0.02 0.12 -0.18 -0.04 1.41 1.32 1apxA1 ASP 95 H 0.06 0.08 -0.22 -0.55 8.40 7.77 1apxA1 ASP 95 HA 0.15 0.14 0.38 -0.75 4.63 4.55 1apxA1 ASP 95 HB2 0.18 0.00 0.13 -0.04 2.71 2.98 1apxA1 ASP 95 HB3 0.32 0.04 -0.05 -0.04 2.70 2.97 1apxA1 PHE 96 H 0.09 0.57 -0.24 -0.55 8.34 8.20 1apxA1 PHE 96 HA -0.17 -0.00 0.34 -0.75 4.62 4.03 1apxA1 PHE 96 HB2 -0.28 0.10 -0.02 -0.04 3.15 2.91 1apxA1 PHE 96 HB3 -0.42 0.01 0.12 -0.04 3.06 2.73 1apxA1 PHE 96 HD2 -0.31 -0.02 -0.09 -0.04 7.28 6.82 1apxA1 PHE 96 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.18 1apxA1 PHE 96 HZ -0.06 0.02 -0.06 -0.04 7.32 7.18 1apxA1 TYR 97 H -0.03 0.70 -0.06 -0.55 8.29 8.36 1apxA1 TYR 97 HA -0.20 0.01 0.39 -0.75 4.56 4.00 1apxA1 TYR 97 HB2 0.05 0.10 0.09 -0.04 3.06 3.26 1apxA1 TYR 97 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.89 1apxA1 TYR 97 HD2 0.04 -0.05 -0.11 -0.04 7.15 7.00 1apxA1 TYR 97 HE2 0.27 -0.03 -0.08 -0.04 6.85 6.97 1apxA1 GLN 98 H 0.09 0.43 -0.21 -0.55 8.47 8.24 1apxA1 GLN 98 HA 0.09 0.02 0.49 -0.75 4.36 4.22 1apxA1 GLN 98 HB2 0.23 0.06 0.16 -0.04 2.15 2.56 1apxA1 GLN 98 HB3 0.22 -0.00 0.06 -0.04 2.02 2.26 1apxA1 GLN 98 HG2 0.01 0.06 0.10 -0.04 2.40 2.54 1apxA1 GLN 98 HG3 -0.05 0.20 0.12 -0.04 2.39 2.62 1apxA1 GLN 98 HE21 0.03 0.30 0.11 -0.04 6.97 7.37 1apxA1 GLN 98 HE22 0.02 -0.11 -0.02 -0.04 7.69 7.55 1apxA1 LEU 99 H -0.13 0.56 -0.15 -0.55 8.37 8.10 1apxA1 LEU 99 HA -0.62 0.03 0.40 -0.75 4.35 3.41 1apxA1 LEU 99 HB2 -0.89 0.01 0.04 -0.04 1.64 0.76 1apxA1 LEU 99 HB3 -0.42 0.13 0.11 -0.04 1.64 1.41 1apxA1 LEU 99 HG -0.40 -0.02 -0.21 -0.04 1.64 0.97 1apxA1 LEU 99 HD13 -0.74 -0.02 -0.01 -0.04 0.93 0.13 1apxA1 LEU 99 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.39 1apxA1 ALA 100 H -0.29 0.53 -0.18 -0.55 8.40 7.92 1apxA1 ALA 100 HA -0.22 -0.01 0.40 -0.75 4.34 3.76 1apxA1 ALA 100 HB3 -0.25 0.04 0.08 -0.04 1.41 1.24 1apxA1 GLY 101 H -0.03 0.47 -0.24 -0.55 8.43 8.08 1apxA1 GLY 101 HA2 0.04 -0.02 0.25 -0.51 4.01 3.77 1apxA1 GLY 101 HA3 0.11 0.09 0.28 -0.51 4.01 3.98 1apxA1 VAL 102 H -0.04 0.49 -0.18 -0.55 8.24 7.97 1apxA1 VAL 102 HA -0.25 0.02 0.49 -0.75 4.13 3.64 1apxA1 VAL 102 HB -0.17 0.08 0.13 -0.04 2.12 2.12 1apxA1 VAL 102 HG13 -0.16 -0.03 -0.07 -0.04 0.97 0.66 1apxA1 VAL 102 HG23 0.00 0.03 -0.05 -0.04 0.95 0.90 1apxA1 VAL 103 H -0.14 0.52 -0.22 -0.55 8.24 7.85 1apxA1 VAL 103 HA -0.13 0.00 0.42 -0.75 4.13 3.66 1apxA1 VAL 103 HB -0.12 0.13 0.14 -0.04 2.12 2.22 1apxA1 VAL 103 HG13 -0.06 -0.04 -0.25 -0.04 0.97 0.57 1apxA1 VAL 103 HG23 -0.16 0.03 0.03 -0.04 0.95 0.81 1apxA1 ALA 104 H -0.07 0.61 -0.13 -0.55 8.40 8.26 1apxA1 ALA 104 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 1apxA1 ALA 104 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 1apxA1 VAL 105 H -0.14 0.39 -0.36 -0.55 8.24 7.59 1apxA1 VAL 105 HA -0.36 0.01 0.41 -0.75 4.13 3.44 1apxA1 VAL 105 HB -0.34 0.16 0.14 -0.04 2.12 2.04 1apxA1 VAL 105 HG13 -0.94 -0.00 -0.16 -0.04 0.97 -0.17 1apxA1 VAL 105 HG23 -0.14 0.02 0.01 -0.04 0.95 0.80 1apxA1 GLU 106 H -0.21 0.43 -0.10 -0.55 8.60 8.17 1apxA1 GLU 106 HA -0.22 0.17 0.29 -0.75 4.29 3.77 1apxA1 GLU 106 HB2 -0.17 0.07 0.11 -0.04 2.09 2.06 1apxA1 GLU 106 HB3 -0.13 0.04 0.17 -0.04 1.99 2.03 1apxA1 GLU 106 HG2 -0.09 -0.02 -0.17 -0.04 2.34 2.02 1apxA1 GLU 106 HG3 -0.12 -0.01 -0.03 -0.04 2.34 2.14 1apxA1 ILE 107 H -0.10 0.72 -0.03 -0.55 8.25 8.29 1apxA1 ILE 107 HA -0.05 0.01 0.39 -0.75 4.18 3.78 1apxA1 ILE 107 HB -0.04 0.06 0.06 -0.04 1.89 1.92 1apxA1 ILE 107 HG12 -0.06 0.18 0.07 -0.04 1.49 1.64 1apxA1 ILE 107 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.15 1apxA1 ILE 107 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1apxA1 ILE 107 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.78 1apxA1 THR 108 H -0.07 0.32 -0.37 -0.55 8.28 7.61 1apxA1 THR 108 HA 0.02 0.17 0.65 -0.75 4.39 4.47 1apxA1 THR 108 HB 0.11 -0.10 -0.01 -0.04 4.32 4.28 1apxA1 THR 108 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 1apxA1 GLY 109 H -0.06 0.44 -0.50 -0.55 8.43 7.77 1apxA1 GLY 109 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 1apxA1 GLY 109 HA3 0.08 0.04 0.83 -0.51 4.01 4.45 1apxA1 GLY 110 H -0.27 0.51 0.08 -0.55 8.43 8.20 1apxA1 GLY 110 HA2 -0.75 0.05 0.45 -0.51 4.01 3.25 1apxA1 GLY 110 HA3 -1.11 0.00 0.24 -0.51 4.01 2.63 1apxA1 PRO 111 HA -0.24 0.05 0.40 -0.51 4.44 4.14 1apxA1 PRO 111 HB2 -0.19 0.06 -0.09 -0.04 2.28 2.02 1apxA1 PRO 111 HB3 -0.28 -0.06 0.03 -0.04 2.02 1.67 1apxA1 PRO 111 HG2 -0.37 0.02 -0.08 -0.04 2.03 1.56 1apxA1 PRO 111 HG3 -0.37 0.06 0.06 -0.04 2.03 1.74 1apxA1 PRO 111 HD2 -1.38 0.08 0.12 -0.04 3.68 2.46 1apxA1 PRO 111 HD3 -2.02 0.08 0.12 -0.04 3.65 1.79 1apxA1 GLU 112 H -0.13 0.09 0.07 -0.55 8.60 8.08 1apxA1 GLU 112 HA -0.17 0.14 0.63 -0.75 4.29 4.13 1apxA1 GLU 112 HB2 -0.08 -0.06 0.16 -0.04 2.09 2.07 1apxA1 GLU 112 HB3 -0.09 0.03 -0.03 -0.04 1.99 1.86 1apxA1 GLU 112 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.20 1apxA1 GLU 112 HG3 -0.11 0.09 -0.04 -0.04 2.34 2.23 1apxA1 VAL 113 H -0.21 0.22 0.08 -0.55 8.24 7.78 1apxA1 VAL 113 HA -0.11 0.10 0.61 -0.75 4.13 3.97 1apxA1 VAL 113 HB -0.29 -0.05 0.06 -0.04 2.12 1.81 1apxA1 VAL 113 HG13 -0.10 0.08 -0.09 -0.04 0.97 0.82 1apxA1 VAL 113 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.46 1apxA1 PRO 114 HA -0.10 0.01 0.46 -0.51 4.44 4.29 1apxA1 PRO 114 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 1apxA1 PRO 114 HB3 -0.11 0.01 0.03 -0.04 2.02 1.91 1apxA1 PRO 114 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1apxA1 PRO 114 HG3 -0.04 0.03 0.02 -0.04 2.03 2.01 1apxA1 PRO 114 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1apxA1 PRO 114 HD3 -0.05 0.23 0.28 -0.04 3.65 4.07 1apxA1 PHE 115 H -0.17 0.16 0.16 -0.55 8.34 7.94 1apxA1 PHE 115 HA -0.19 0.22 0.82 -0.75 4.62 4.72 1apxA1 PHE 115 HB2 -0.14 0.09 -0.15 -0.04 3.15 2.91 1apxA1 PHE 115 HB3 -0.17 -0.06 0.01 -0.04 3.06 2.80 1apxA1 PHE 115 HD2 -0.08 0.03 -0.22 -0.04 7.28 6.97 1apxA1 PHE 115 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.11 1apxA1 PHE 115 HZ -0.04 -0.14 -0.03 -0.04 7.32 7.07 1apxA1 HIS 116 H -0.93 0.31 0.04 -0.55 8.41 7.28 1apxA1 HIS 116 HA -0.29 0.14 0.79 -0.75 4.63 4.51 1apxA1 HIS 116 HB2 -0.39 0.02 0.04 -0.04 3.26 2.90 1apxA1 HIS 116 HB3 -0.52 0.05 0.02 -0.04 3.20 2.71 1apxA1 HIS 116 HD2 -0.37 -0.02 -0.02 -0.04 6.97 6.52 1apxA1 HIS 116 HE1 -0.14 0.01 -0.17 -0.04 7.75 7.41 1apxA1 PRO 117 HA -0.17 0.07 0.66 -0.51 4.44 4.49 1apxA1 PRO 117 HB2 0.26 -0.04 0.04 -0.04 2.28 2.49 1apxA1 PRO 117 HB3 0.41 0.03 0.04 -0.04 2.02 2.46 1apxA1 PRO 117 HG2 0.07 0.04 -0.04 -0.04 2.03 2.06 1apxA1 PRO 117 HG3 0.19 0.01 -0.01 -0.04 2.03 2.18 1apxA1 PRO 117 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 1apxA1 PRO 117 HD3 0.08 0.15 -0.00 -0.04 3.65 3.83 1apxA1 GLY 118 H -0.01 0.02 0.18 -0.55 8.43 8.07 1apxA1 GLY 118 HA2 -0.09 -0.03 0.25 -0.51 4.01 3.62 1apxA1 GLY 118 HA3 0.21 0.28 0.87 -0.51 4.01 4.87 1apxA1 ARG 119 H -0.24 -0.01 0.09 -0.55 8.46 7.75 1apxA1 ARG 119 HA -0.04 0.13 0.50 -0.75 4.34 4.19 1apxA1 ARG 119 HB2 -0.18 -0.27 0.01 -0.04 1.90 1.41 1apxA1 ARG 119 HB3 -0.14 0.18 -0.04 -0.04 1.80 1.76 1apxA1 ARG 119 HG2 -1.02 0.10 -0.02 -0.04 1.67 0.69 1apxA1 ARG 119 HG3 -1.31 -0.05 -0.02 -0.04 1.67 0.25 1apxA1 ARG 119 HD2 -0.26 -0.24 -0.26 -0.04 3.22 2.41 1apxA1 ARG 119 HD3 -0.48 0.35 0.04 -0.04 3.22 3.09 1apxA1 GLU 120 H 0.26 0.22 0.19 -0.55 8.60 8.73 1apxA1 GLU 120 HA 0.11 0.10 0.85 -0.75 4.29 4.59 1apxA1 GLU 120 HB2 0.08 0.04 0.08 -0.04 2.09 2.24 1apxA1 GLU 120 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 1apxA1 GLU 120 HG2 0.06 -0.01 -0.13 -0.04 2.34 2.23 1apxA1 GLU 120 HG3 0.09 0.09 -0.03 -0.04 2.34 2.45 1apxA1 ASP 121 H 0.12 0.12 0.15 -0.55 8.40 8.24 1apxA1 ASP 121 HA 0.17 0.16 0.59 -0.75 4.63 4.79 1apxA1 ASP 121 HB2 0.12 0.01 0.15 -0.04 2.71 2.95 1apxA1 ASP 121 HB3 0.14 0.15 -0.06 -0.04 2.70 2.89 1apxA1 LYS 122 H 0.14 0.49 0.29 -0.55 8.42 8.78 1apxA1 LYS 122 HA 0.02 0.13 0.71 -0.75 4.32 4.42 1apxA1 LYS 122 HB2 0.04 0.03 0.14 -0.04 1.87 2.03 1apxA1 LYS 122 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 1apxA1 LYS 122 HG2 -0.09 -0.02 -0.07 -0.04 1.46 1.24 1apxA1 LYS 122 HG3 -0.07 0.04 -0.11 -0.04 1.46 1.29 1apxA1 LYS 122 HD2 -0.35 0.03 -0.01 -0.04 1.69 1.32 1apxA1 LYS 122 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.47 1apxA1 LYS 122 HE2 -0.30 -0.06 -0.01 -0.04 2.99 2.59 1apxA1 LYS 122 HE3 -0.81 -0.03 -0.03 -0.04 2.99 2.09 1apxA1 PRO 123 HA 0.11 0.07 0.53 -0.51 4.44 4.64 1apxA1 PRO 123 HB2 0.05 0.01 -0.01 -0.04 2.28 2.28 1apxA1 PRO 123 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1apxA1 PRO 123 HG2 0.01 -0.04 0.14 -0.04 2.03 2.10 1apxA1 PRO 123 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1apxA1 PRO 123 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 1apxA1 PRO 123 HD3 0.02 0.17 0.22 -0.04 3.65 4.03 1apxA1 GLU 124 H -0.01 0.10 -0.04 -0.55 8.60 8.11 1apxA1 GLU 124 HA -0.01 0.22 1.02 -0.75 4.29 4.77 1apxA1 GLU 124 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 1apxA1 GLU 124 HB3 0.00 0.15 -0.01 -0.04 1.99 2.09 1apxA1 GLU 124 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1apxA1 GLU 124 HG3 0.04 -0.04 -0.16 -0.04 2.34 2.14 1apxA1 PRO 125 HA -0.08 0.09 0.57 -0.51 4.44 4.51 1apxA1 PRO 125 HB2 0.01 0.08 -0.06 -0.04 2.28 2.26 1apxA1 PRO 125 HB3 -0.08 0.02 0.05 -0.04 2.02 1.96 1apxA1 PRO 125 HG2 0.04 -0.17 0.06 -0.04 2.03 1.92 1apxA1 PRO 125 HG3 -0.30 0.11 0.06 -0.04 2.03 1.86 1apxA1 PRO 125 HD2 0.02 0.06 0.19 -0.04 3.68 3.92 1apxA1 PRO 125 HD3 0.01 0.23 0.31 -0.04 3.65 4.16 1apxA1 PRO 126 HA 0.02 0.10 0.53 -0.51 4.44 4.58 1apxA1 PRO 126 HB2 0.01 0.16 0.08 -0.04 2.28 2.49 1apxA1 PRO 126 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 1apxA1 PRO 126 HG2 0.08 0.03 0.02 -0.04 2.03 2.12 1apxA1 PRO 126 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 1apxA1 PRO 126 HD2 -0.00 0.01 0.19 -0.04 3.68 3.83 1apxA1 PRO 126 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 1apxA1 PRO 127 HA 0.00 0.05 0.51 -0.51 4.44 4.50 1apxA1 PRO 127 HB2 -0.05 0.08 0.03 -0.04 2.28 2.31 1apxA1 PRO 127 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.06 1apxA1 PRO 127 HG2 -0.04 0.05 -0.03 -0.04 2.03 1.97 1apxA1 PRO 127 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1apxA1 PRO 127 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1apxA1 PRO 127 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 1apxA1 GLU 128 H -0.20 0.07 0.14 -0.55 8.60 8.06 1apxA1 GLU 128 HA -0.51 0.09 0.56 -0.75 4.29 3.68 1apxA1 GLU 128 HB2 -0.87 0.07 0.12 -0.04 2.09 1.37 1apxA1 GLU 128 HB3 -0.26 0.01 0.09 -0.04 1.99 1.80 1apxA1 GLU 128 HG2 -0.18 0.04 -0.02 -0.04 2.34 2.14 1apxA1 GLU 128 HG3 -0.41 -0.06 0.14 -0.04 2.34 1.98 1apxA1 GLY 129 H -0.15 0.05 0.18 -0.55 8.43 7.96 1apxA1 GLY 129 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 1apxA1 GLY 129 HA3 -0.05 0.20 0.75 -0.51 4.01 4.39 1apxA1 ARG 130 H -0.09 0.08 0.00 -0.55 8.46 7.90 1apxA1 ARG 130 HA -0.05 0.14 0.58 -0.75 4.34 4.25 1apxA1 ARG 130 HB2 -0.09 -0.03 0.05 -0.04 1.90 1.78 1apxA1 ARG 130 HB3 -0.09 0.11 -0.00 -0.04 1.80 1.78 1apxA1 ARG 130 HG2 -0.06 -0.04 -0.12 -0.04 1.67 1.40 1apxA1 ARG 130 HG3 -0.06 -0.03 -0.22 -0.04 1.67 1.31 1apxA1 ARG 130 HD2 -0.05 0.00 0.01 -0.04 3.22 3.15 1apxA1 ARG 130 HD3 -0.07 0.20 -0.10 -0.04 3.22 3.21 1apxA1 LEU 131 H -0.11 -0.13 -0.06 -0.55 8.37 7.53 1apxA1 LEU 131 HA -0.19 0.24 0.49 -0.75 4.35 4.13 1apxA1 LEU 131 HB2 -0.18 -0.14 0.02 -0.04 1.64 1.30 1apxA1 LEU 131 HB3 -0.28 0.08 -0.00 -0.04 1.64 1.40 1apxA1 LEU 131 HG -0.31 -0.09 -0.09 -0.04 1.64 1.12 1apxA1 LEU 131 HD13 -0.78 0.01 -0.06 -0.04 0.93 0.06 1apxA1 LEU 131 HD23 -0.85 0.07 -0.18 -0.04 0.89 -0.11 1apxA1 PRO 132 HA 0.38 0.00 0.43 -0.51 4.44 4.75 1apxA1 PRO 132 HB2 0.35 -0.01 -0.20 -0.04 2.28 2.38 1apxA1 PRO 132 HB3 0.29 0.00 0.02 -0.04 2.02 2.29 1apxA1 PRO 132 HG2 0.49 0.01 0.01 -0.04 2.03 2.50 1apxA1 PRO 132 HG3 0.59 0.06 -0.00 -0.04 2.03 2.64 1apxA1 PRO 132 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1apxA1 PRO 132 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 1apxA1 ASP 133 H 0.64 0.13 0.11 -0.55 8.40 8.73 1apxA1 ASP 133 HA 0.14 0.15 0.59 -0.75 4.63 4.76 1apxA1 ASP 133 HB2 -0.06 0.13 0.09 -0.04 2.71 2.84 1apxA1 ASP 133 HB3 -0.26 -0.10 0.15 -0.04 2.70 2.45 1apxA1 ALA 134 H 0.18 0.27 0.16 -0.55 8.40 8.47 1apxA1 ALA 134 HA 0.12 0.08 0.37 -0.75 4.34 4.16 1apxA1 ALA 134 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1apxA1 THR 135 H 0.13 0.05 -0.34 -0.55 8.28 7.58 1apxA1 THR 135 HA 0.13 0.14 0.67 -0.75 4.39 4.58 1apxA1 THR 135 HB 0.10 0.03 0.13 -0.04 4.32 4.54 1apxA1 THR 135 HG23 0.23 0.00 -0.00 -0.04 1.22 1.41 1apxA1 LYS 136 H 0.05 0.38 -0.34 -0.55 8.42 7.96 1apxA1 LYS 136 HA 0.03 0.19 0.82 -0.75 4.32 4.60 1apxA1 LYS 136 HB2 -0.18 0.12 0.08 -0.04 1.87 1.85 1apxA1 LYS 136 HB3 -0.01 -0.17 0.15 -0.04 1.79 1.71 1apxA1 LYS 136 HG2 -0.08 0.05 -0.07 -0.04 1.46 1.31 1apxA1 LYS 136 HG3 -0.14 -0.09 -0.17 -0.04 1.46 1.01 1apxA1 LYS 136 HD2 -1.15 0.00 0.03 -0.04 1.69 0.53 1apxA1 LYS 136 HD3 -0.36 -0.03 0.02 -0.04 1.68 1.27 1apxA1 LYS 136 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 1apxA1 LYS 136 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.77 1apxA1 GLY 137 H 0.11 0.03 0.09 -0.55 8.43 8.10 1apxA1 GLY 137 HA2 0.13 0.35 0.86 -0.51 4.01 4.84 1apxA1 GLY 137 HA3 0.11 0.01 0.35 -0.51 4.01 3.97 1apxA1 SER 138 H 0.14 0.23 0.13 -0.55 8.46 8.41 1apxA1 SER 138 HA 0.31 0.09 0.32 -0.75 4.49 4.45 1apxA1 SER 138 HB2 0.07 -0.03 0.14 -0.04 3.95 4.10 1apxA1 SER 138 HB3 0.04 0.03 -0.02 -0.04 3.93 3.94 1apxA1 ASP 139 H 0.10 0.12 -0.07 -0.55 8.40 8.00 1apxA1 ASP 139 HA 0.08 0.09 0.42 -0.75 4.63 4.46 1apxA1 ASP 139 HB2 0.10 -0.08 0.08 -0.04 2.71 2.78 1apxA1 ASP 139 HB3 0.09 0.09 -0.02 -0.04 2.70 2.82 1apxA1 HIS 140 H 0.22 0.08 -0.20 -0.55 8.41 7.97 1apxA1 HIS 140 HA 0.09 0.08 0.41 -0.75 4.63 4.45 1apxA1 HIS 140 HB2 0.08 -0.08 0.11 -0.04 3.26 3.33 1apxA1 HIS 140 HB3 0.11 0.16 0.07 -0.04 3.20 3.50 1apxA1 HIS 140 HD2 0.14 0.11 -0.08 -0.04 6.97 7.08 1apxA1 HIS 140 HE1 0.05 0.16 -0.02 -0.04 7.75 7.90 1apxA1 LEU 141 H 0.21 0.48 -0.12 -0.55 8.37 8.40 1apxA1 LEU 141 HA 0.21 0.04 0.37 -0.75 4.35 4.22 1apxA1 LEU 141 HB2 0.19 0.01 0.02 -0.04 1.64 1.82 1apxA1 LEU 141 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.56 1apxA1 LEU 141 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 1apxA1 LEU 141 HD13 0.23 0.02 -0.16 -0.04 0.93 0.98 1apxA1 LEU 141 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1apxA1 ARG 142 H 0.17 0.58 -0.13 -0.55 8.46 8.53 1apxA1 ARG 142 HA 0.18 0.01 0.43 -0.75 4.34 4.21 1apxA1 ARG 142 HB2 0.10 0.12 0.13 -0.04 1.90 2.21 1apxA1 ARG 142 HB3 0.10 -0.01 0.04 -0.04 1.80 1.89 1apxA1 ARG 142 HG2 0.22 -0.03 -0.01 -0.04 1.67 1.80 1apxA1 ARG 142 HG3 0.22 0.06 0.02 -0.04 1.67 1.93 1apxA1 ARG 142 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1apxA1 ARG 142 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 1apxA1 ASP 143 H 0.07 0.38 -0.24 -0.55 8.40 8.07 1apxA1 ASP 143 HA 0.04 -0.01 0.50 -0.75 4.63 4.41 1apxA1 ASP 143 HB2 -0.00 0.11 0.23 -0.04 2.71 3.01 1apxA1 ASP 143 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1apxA1 VAL 144 H -0.04 0.49 -0.03 -0.55 8.24 8.11 1apxA1 VAL 144 HA -0.07 0.11 0.52 -0.75 4.13 3.94 1apxA1 VAL 144 HB -0.03 -0.08 0.17 -0.04 2.12 2.15 1apxA1 VAL 144 HG13 -0.23 0.04 -0.05 -0.04 0.97 0.69 1apxA1 VAL 144 HG23 -0.33 0.00 -0.02 -0.04 0.95 0.56 1apxA1 PHE 145 H 0.37 0.44 0.12 -0.55 8.34 8.72 1apxA1 PHE 145 HA 0.09 0.14 0.49 -0.75 4.62 4.59 1apxA1 PHE 145 HB2 0.03 0.07 0.08 -0.04 3.15 3.30 1apxA1 PHE 145 HB3 0.04 -0.05 -0.09 -0.04 3.06 2.91 1apxA1 PHE 145 HD2 0.01 0.04 0.04 -0.04 7.28 7.32 1apxA1 PHE 145 HE2 -0.16 -0.01 -0.05 -0.04 7.38 7.12 1apxA1 PHE 145 HZ -0.45 0.01 -0.07 -0.04 7.32 6.77 1apxA1 GLY 146 H 0.19 0.19 -0.18 -0.55 8.43 8.08 1apxA1 GLY 146 HA2 0.13 0.23 0.54 -0.51 4.01 4.40 1apxA1 GLY 146 HA3 0.12 0.00 0.35 -0.51 4.01 3.97 1apxA1 LYS 147 H 0.07 0.40 0.17 -0.55 8.42 8.51 1apxA1 LYS 147 HA 0.04 0.05 0.49 -0.75 4.32 4.15 1apxA1 LYS 147 HB2 0.02 0.22 0.30 -0.04 1.87 2.37 1apxA1 LYS 147 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1apxA1 LYS 147 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.42 1apxA1 LYS 147 HG3 0.04 -0.08 0.05 -0.04 1.46 1.43 1apxA1 LYS 147 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1apxA1 LYS 147 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1apxA1 LYS 147 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1apxA1 LYS 147 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1apxA1 ALA 148 H 0.01 0.53 0.09 -0.55 8.40 8.49 1apxA1 ALA 148 HA -0.04 -0.13 0.63 -0.75 4.34 4.04 1apxA1 ALA 148 HB3 -0.05 0.07 0.22 -0.04 1.41 1.60 1apxA1 MET 149 H 0.05 0.43 0.02 -0.55 8.47 8.41 1apxA1 MET 149 HA 0.28 0.15 0.51 -0.75 4.52 4.71 1apxA1 MET 149 HB2 0.09 0.03 0.25 -0.04 2.15 2.48 1apxA1 MET 149 HB3 0.14 -0.08 0.01 -0.04 2.03 2.06 1apxA1 MET 149 HG2 0.13 0.02 0.03 -0.04 2.63 2.77 1apxA1 MET 149 HG3 -0.01 0.10 0.05 -0.04 2.56 2.66 1apxA1 MET 149 HE3 -0.44 -0.00 -0.05 -0.04 2.10 1.57 1apxA1 GLY 150 H 0.11 0.16 -0.33 -0.55 8.43 7.83 1apxA1 GLY 150 HA2 0.09 0.13 0.31 -0.51 4.01 4.03 1apxA1 GLY 150 HA3 0.12 0.07 0.56 -0.51 4.01 4.25 1apxA1 LEU 151 H 0.14 0.64 0.15 -0.55 8.37 8.76 1apxA1 LEU 151 HA 0.09 0.15 0.69 -0.75 4.35 4.52 1apxA1 LEU 151 HB2 0.23 -0.02 -0.06 -0.04 1.64 1.75 1apxA1 LEU 151 HB3 0.13 -0.17 0.04 -0.04 1.64 1.59 1apxA1 LEU 151 HG 0.15 0.10 -0.23 -0.04 1.64 1.62 1apxA1 LEU 151 HD13 0.25 -0.02 -0.06 -0.04 0.93 1.06 1apxA1 LEU 151 HD23 0.08 0.02 -0.14 -0.04 0.89 0.81 1apxA1 SER 152 H 0.07 0.09 0.12 -0.55 8.46 8.19 1apxA1 SER 152 HA 0.08 0.27 0.71 -0.75 4.49 4.80 1apxA1 SER 152 HB2 0.06 -0.04 0.14 -0.04 3.95 4.08 1apxA1 SER 152 HB3 0.05 0.19 0.08 -0.04 3.93 4.21 1apxA1 ASP 153 H 0.10 0.22 0.13 -0.55 8.40 8.31 1apxA1 ASP 153 HA 0.23 0.10 0.37 -0.75 4.63 4.58 1apxA1 ASP 153 HB2 0.13 0.01 0.14 -0.04 2.71 2.94 1apxA1 ASP 153 HB3 0.34 0.00 -0.04 -0.04 2.70 2.96 1apxA1 GLN 154 H 0.09 0.10 -0.16 -0.55 8.47 7.95 1apxA1 GLN 154 HA 0.10 0.07 0.28 -0.75 4.36 4.06 1apxA1 GLN 154 HB2 0.08 0.02 0.06 -0.04 2.15 2.26 1apxA1 GLN 154 HB3 0.07 -0.00 0.00 -0.04 2.02 2.05 1apxA1 GLN 154 HG2 0.15 0.03 -0.22 -0.04 2.40 2.32 1apxA1 GLN 154 HG3 0.15 -0.00 0.01 -0.04 2.39 2.51 1apxA1 GLN 154 HE21 0.08 0.04 -0.03 -0.04 6.97 7.01 1apxA1 GLN 154 HE22 0.09 0.03 -0.06 -0.04 7.69 7.71 1apxA1 ASP 155 H 0.04 0.04 -0.42 -0.55 8.40 7.51 1apxA1 ASP 155 HA -0.00 0.07 0.38 -0.75 4.63 4.33 1apxA1 ASP 155 HB2 0.04 0.16 0.08 -0.04 2.71 2.95 1apxA1 ASP 155 HB3 0.02 0.09 -0.01 -0.04 2.70 2.75 1apxA1 ILE 156 H -0.10 0.43 -0.24 -0.55 8.25 7.79 1apxA1 ILE 156 HA -0.71 0.05 0.27 -0.75 4.18 3.03 1apxA1 ILE 156 HB -0.41 0.14 0.13 -0.04 1.89 1.71 1apxA1 ILE 156 HG12 -0.60 0.00 -0.06 -0.04 1.49 0.80 1apxA1 ILE 156 HG13 -0.09 0.18 -0.11 -0.04 1.21 1.15 1apxA1 ILE 156 HG23 -0.77 -0.02 -0.16 -0.04 0.93 -0.06 1apxA1 ILE 156 HD13 0.07 -0.05 -0.19 -0.04 0.88 0.68 1apxA1 VAL 157 H -0.18 0.37 -0.18 -0.55 8.24 7.69 1apxA1 VAL 157 HA -0.12 0.01 0.31 -0.75 4.13 3.58 1apxA1 VAL 157 HB 0.15 0.08 0.09 -0.04 2.12 2.40 1apxA1 VAL 157 HG13 0.23 -0.01 -0.15 -0.04 0.97 1.00 1apxA1 VAL 157 HG23 -0.15 0.03 0.04 -0.04 0.95 0.83 1apxA1 ALA 158 H 0.13 0.59 -0.07 -0.55 8.40 8.50 1apxA1 ALA 158 HA 0.36 -0.01 0.32 -0.75 4.34 4.26 1apxA1 ALA 158 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 1apxA1 LEU 159 H -0.10 0.71 -0.11 -0.55 8.37 8.32 1apxA1 LEU 159 HA -0.07 0.04 0.41 -0.75 4.35 3.97 1apxA1 LEU 159 HB2 -0.29 0.11 0.05 -0.04 1.64 1.47 1apxA1 LEU 159 HB3 -0.33 -0.04 -0.02 -0.04 1.64 1.21 1apxA1 LEU 159 HG -0.19 -0.02 0.00 -0.04 1.64 1.40 1apxA1 LEU 159 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 1apxA1 LEU 159 HD23 -0.36 -0.01 -0.15 -0.04 0.89 0.33 1apxA1 SER 160 H -0.24 0.51 -0.23 -0.55 8.46 7.95 1apxA1 SER 160 HA -0.68 0.01 0.44 -0.75 4.49 3.51 1apxA1 SER 160 HB2 -0.15 0.17 0.10 -0.04 3.95 4.03 1apxA1 SER 160 HB3 -0.28 -0.09 0.02 -0.04 3.93 3.53 1apxA1 GLY 161 H -0.05 0.44 -0.47 -0.55 8.43 7.81 1apxA1 GLY 161 HA2 -1.18 -0.05 0.33 -0.51 4.01 2.60 1apxA1 GLY 161 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1apxA1 GLY 162 H -0.27 0.54 -0.64 -0.55 8.43 7.51 1apxA1 GLY 162 HA2 -0.03 0.02 0.41 -0.51 4.01 3.90 1apxA1 GLY 162 HA3 -0.11 0.10 0.27 -0.51 4.01 3.76 1apxA1 HIS 163 H -0.85 0.45 -0.45 -0.55 8.41 7.02 1apxA1 HIS 163 HA -0.78 0.16 0.43 -0.75 4.63 3.68 1apxA1 HIS 163 HB2 -1.56 0.12 0.04 -0.04 3.26 1.82 1apxA1 HIS 163 HB3 -2.19 -0.08 0.06 -0.04 3.20 0.95 1apxA1 HIS 163 HD2 -0.72 0.08 -0.17 -0.04 6.97 6.11 1apxA1 HIS 163 HE1 -0.15 -0.10 -0.06 -0.04 7.75 7.40 1apxA1 THR 164 H -0.44 0.48 -0.63 -0.55 8.28 7.14 1apxA1 THR 164 HA -0.05 -0.10 0.35 -0.75 4.39 3.84 1apxA1 THR 164 HB -0.35 0.04 0.20 -0.04 4.32 4.17 1apxA1 THR 164 HG23 -0.75 0.03 0.00 -0.04 1.22 0.46 1apxA1 ILE 165 H -0.10 0.37 -0.35 -0.55 8.25 7.63 1apxA1 ILE 165 HA 0.07 0.13 0.85 -0.75 4.18 4.48 1apxA1 ILE 165 HB 0.10 0.02 -0.01 -0.04 1.89 1.96 1apxA1 ILE 165 HG12 0.12 0.02 0.02 -0.04 1.49 1.61 1apxA1 ILE 165 HG13 0.08 0.01 -0.01 -0.04 1.21 1.24 1apxA1 ILE 165 HG23 0.12 -0.04 -0.48 -0.04 0.93 0.49 1apxA1 ILE 165 HD13 0.14 -0.04 -0.17 -0.04 0.88 0.77 1apxA1 GLY 166 H 0.12 0.44 0.33 -0.55 8.43 8.77 1apxA1 GLY 166 HA2 0.16 -0.03 0.38 -0.51 4.01 4.01 1apxA1 GLY 166 HA3 0.21 0.18 0.83 -0.51 4.01 4.72 1apxA1 ALA 167 H 0.25 0.34 0.22 -0.55 8.40 8.65 1apxA1 ALA 167 HA -0.15 0.11 0.62 -0.75 4.34 4.17 1apxA1 ALA 167 HB3 -0.13 0.01 -0.25 -0.04 1.41 1.00 1apxA1 ALA 168 H -0.51 0.61 0.12 -0.55 8.40 8.07 1apxA1 ALA 168 HA -0.04 0.14 0.69 -0.75 4.34 4.37 1apxA1 ALA 168 HB3 -0.18 -0.02 -0.22 -0.04 1.41 0.95 1apxA1 HIS 169 H 0.11 0.17 0.16 -0.55 8.41 8.31 1apxA1 HIS 169 HA 0.00 0.14 0.94 -0.75 4.63 4.96 1apxA1 HIS 169 HB2 0.04 -0.07 0.14 -0.04 3.26 3.33 1apxA1 HIS 169 HB3 0.02 -0.01 0.06 -0.04 3.20 3.23 1apxA1 HIS 169 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.89 1apxA1 HIS 169 HE1 0.07 0.05 -0.03 -0.04 7.75 7.80 1apxA1 LYS 170 H 0.03 0.17 0.10 -0.55 8.42 8.16 1apxA1 LYS 170 HA 0.01 0.03 0.18 -0.75 4.32 3.79 1apxA1 LYS 170 HB2 -0.01 0.05 -0.02 -0.04 1.87 1.85 1apxA1 LYS 170 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1apxA1 LYS 170 HG2 -0.01 0.01 -0.26 -0.04 1.46 1.16 1apxA1 LYS 170 HG3 -0.04 0.08 -0.05 -0.04 1.46 1.42 1apxA1 LYS 170 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.61 1apxA1 LYS 170 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 1apxA1 LYS 170 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1apxA1 LYS 170 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1apxA1 GLU 171 H 0.06 0.07 -0.20 -0.55 8.60 7.99 1apxA1 GLU 171 HA 0.03 0.13 0.34 -0.75 4.29 4.03 1apxA1 GLU 171 HB2 0.02 0.04 0.08 -0.04 2.09 2.20 1apxA1 GLU 171 HB3 0.03 -0.03 0.06 -0.04 1.99 2.00 1apxA1 GLU 171 HG2 0.03 0.07 -0.30 -0.04 2.34 2.10 1apxA1 GLU 171 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 1apxA1 ARG 172 H 0.11 0.31 -0.36 -0.55 8.46 7.97 1apxA1 ARG 172 HA 0.07 0.13 0.79 -0.75 4.34 4.58 1apxA1 ARG 172 HB2 0.18 -0.07 0.19 -0.04 1.90 2.16 1apxA1 ARG 172 HB3 0.11 0.20 -0.02 -0.04 1.80 2.06 1apxA1 ARG 172 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.44 1apxA1 ARG 172 HG3 0.05 -0.14 -0.11 -0.04 1.67 1.42 1apxA1 ARG 172 HD2 0.06 -0.05 0.03 -0.04 3.22 3.21 1apxA1 ARG 172 HD3 0.01 0.14 0.01 -0.04 3.22 3.33 1apxA1 SER 173 H 0.14 0.30 0.21 -0.55 8.46 8.57 1apxA1 SER 173 HA 0.15 0.32 1.07 -0.75 4.49 5.27 1apxA1 SER 173 HB2 0.35 -0.01 0.10 -0.04 3.95 4.35 1apxA1 SER 173 HB3 0.24 0.06 -0.00 -0.04 3.93 4.20 1apxA1 GLY 174 H 0.05 0.21 0.18 -0.55 8.43 8.33 1apxA1 GLY 174 HA2 -0.09 0.09 0.41 -0.51 4.01 3.92 1apxA1 GLY 174 HA3 -0.22 0.17 0.88 -0.51 4.01 4.33 1apxA1 PHE 175 H 0.20 0.01 -0.23 -0.55 8.34 7.77 1apxA1 PHE 175 HA -0.05 0.23 0.76 -0.75 4.62 4.80 1apxA1 PHE 175 HB2 -0.07 -0.06 -0.11 -0.04 3.15 2.88 1apxA1 PHE 175 HB3 -0.12 0.05 0.01 -0.04 3.06 2.96 1apxA1 PHE 175 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1apxA1 PHE 175 HE2 0.05 0.02 -0.02 -0.04 7.38 7.38 1apxA1 PHE 175 HZ 0.06 -0.07 -0.09 -0.04 7.32 7.18 1apxA1 GLU 176 H 0.01 0.32 0.11 -0.55 8.60 8.49 1apxA1 GLU 176 HA -0.14 0.16 0.38 -0.75 4.29 3.94 1apxA1 GLU 176 HB2 -0.04 -0.07 -0.38 -0.04 2.09 1.56 1apxA1 GLU 176 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.89 1apxA1 GLU 176 HG2 -0.08 0.07 -0.03 -0.04 2.34 2.27 1apxA1 GLU 176 HG3 -0.11 0.12 0.21 -0.04 2.34 2.51 1apxA1 GLY 177 H -0.22 0.29 0.18 -0.55 8.43 8.13 1apxA1 GLY 177 HA2 -0.16 0.06 0.41 -0.51 4.01 3.80 1apxA1 GLY 177 HA3 -0.21 0.28 0.78 -0.51 4.01 4.35 1apxA1 PRO 178 HA -0.14 0.12 0.91 -0.51 4.44 4.82 1apxA1 PRO 178 HB2 0.03 0.11 0.15 -0.04 2.28 2.53 1apxA1 PRO 178 HB3 -0.02 -0.03 0.16 -0.04 2.02 2.10 1apxA1 PRO 178 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 1apxA1 PRO 178 HG3 -0.03 0.01 0.11 -0.04 2.03 2.08 1apxA1 PRO 178 HD2 -0.12 0.30 0.36 -0.04 3.68 4.19 1apxA1 PRO 178 HD3 -0.10 0.04 0.23 -0.04 3.65 3.78 1apxA1 TRP 179 H 0.40 0.32 0.16 -0.55 7.97 8.31 1apxA1 TRP 179 HA -0.03 0.19 0.65 -0.75 4.62 4.67 1apxA1 TRP 179 HB2 0.02 0.35 0.11 -0.04 3.23 3.66 1apxA1 TRP 179 HB3 0.13 -0.09 -0.01 -0.04 3.23 3.21 1apxA1 TRP 179 HD1 0.08 0.02 0.05 -0.04 7.22 7.32 1apxA1 TRP 179 HE1 -0.09 -0.25 -0.08 -0.04 10.20 9.74 1apxA1 TRP 179 HE3 -0.11 0.19 -0.21 -0.04 7.59 7.42 1apxA1 TRP 179 HZ2 -0.49 -0.10 -0.10 -0.04 7.44 6.72 1apxA1 TRP 179 HZ3 -0.15 -0.04 -0.29 -0.04 7.13 6.61 1apxA1 TRP 179 HH2 -0.27 -0.03 -0.17 -0.04 7.19 6.68 1apxA1 THR 180 H 0.17 0.14 -0.05 -0.55 8.28 8.00 1apxA1 THR 180 HA 0.06 0.24 0.85 -0.75 4.39 4.78 1apxA1 THR 180 HB 0.05 -0.18 0.05 -0.04 4.32 4.19 1apxA1 THR 180 HG23 0.10 0.02 -0.31 -0.04 1.22 1.00 1apxA1 SER 181 H 0.03 0.13 0.09 -0.55 8.46 8.17 1apxA1 SER 181 HA 0.01 0.17 0.53 -0.75 4.49 4.45 1apxA1 SER 181 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1apxA1 SER 181 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 1apxA1 ASN 182 H 0.04 0.05 -0.28 -0.55 8.53 7.79 1apxA1 ASN 182 HA 0.03 0.21 0.82 -0.75 4.76 5.06 1apxA1 ASN 182 HB2 0.04 -0.02 0.16 -0.04 2.88 3.02 1apxA1 ASN 182 HB3 0.03 0.05 -0.03 -0.04 2.79 2.80 1apxA1 ASN 182 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1apxA1 ASN 182 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 1apxA1 PRO 183 HA 0.08 0.25 0.44 -0.51 4.44 4.71 1apxA1 PRO 183 HB2 0.08 -0.08 0.12 -0.04 2.28 2.35 1apxA1 PRO 183 HB3 0.08 0.13 0.16 -0.04 2.02 2.35 1apxA1 PRO 183 HG2 0.04 0.02 -0.03 -0.04 2.03 2.02 1apxA1 PRO 183 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 1apxA1 PRO 183 HD2 0.03 0.16 0.00 -0.04 3.68 3.84 1apxA1 PRO 183 HD3 0.04 0.25 -0.27 -0.04 3.65 3.62 1apxA1 LEU 184 H 0.05 0.05 -0.59 -0.55 8.37 7.34 1apxA1 LEU 184 HA 0.06 0.16 0.92 -0.75 4.35 4.74 1apxA1 LEU 184 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 1apxA1 LEU 184 HB3 0.03 0.04 0.16 -0.04 1.64 1.83 1apxA1 LEU 184 HG 0.04 -0.05 -0.19 -0.04 1.64 1.40 1apxA1 LEU 184 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1apxA1 LEU 184 HD23 0.04 0.04 0.07 -0.04 0.89 0.99 1apxA1 ILE 185 H 0.06 0.56 0.13 -0.55 8.25 8.45 1apxA1 ILE 185 HA 0.09 0.34 0.99 -0.75 4.18 4.84 1apxA1 ILE 185 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 1apxA1 ILE 185 HG12 0.05 -0.15 -0.18 -0.04 1.49 1.17 1apxA1 ILE 185 HG13 0.05 -0.06 -0.01 -0.04 1.21 1.14 1apxA1 ILE 185 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 1apxA1 ILE 185 HD13 0.05 0.06 -0.01 -0.04 0.88 0.94 1apxA1 PHE 186 H 0.22 0.75 0.13 -0.55 8.34 8.89 1apxA1 PHE 186 HA 0.05 0.07 0.64 -0.75 4.62 4.63 1apxA1 PHE 186 HB2 -0.07 0.01 -0.10 -0.04 3.15 2.95 1apxA1 PHE 186 HB3 -0.07 0.02 -0.23 -0.04 3.06 2.74 1apxA1 PHE 186 HD2 -0.21 0.00 -0.18 -0.04 7.28 6.85 1apxA1 PHE 186 HE2 -0.64 -0.04 -0.07 -0.04 7.38 6.59 1apxA1 PHE 186 HZ -1.81 -0.03 -0.13 -0.04 7.32 5.31 1apxA1 ASP 187 H -0.06 0.29 0.17 -0.55 8.40 8.25 1apxA1 ASP 187 HA 0.38 0.19 0.50 -0.75 4.63 4.95 1apxA1 ASP 187 HB2 0.07 -0.16 0.18 -0.04 2.71 2.76 1apxA1 ASP 187 HB3 0.14 0.19 -0.07 -0.04 2.70 2.91 1apxA1 ASN 188 H 0.08 0.19 0.14 -0.55 8.53 8.40 1apxA1 ASN 188 HA -0.09 0.19 0.60 -0.75 4.76 4.69 1apxA1 ASN 188 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 1apxA1 ASN 188 HB3 0.11 -0.02 0.09 -0.04 2.79 2.92 1apxA1 ASN 188 HD21 0.00 0.03 -0.11 -0.04 7.03 6.91 1apxA1 ASN 188 HD22 0.01 0.50 -0.07 -0.04 7.74 8.14 1apxA1 SER 189 H 0.03 0.13 -0.39 -0.55 8.46 7.69 1apxA1 SER 189 HA 0.02 0.06 0.30 -0.75 4.49 4.12 1apxA1 SER 189 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1apxA1 SER 189 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 1apxA1 TYR 190 H -0.03 0.19 -0.44 -0.55 8.29 7.46 1apxA1 TYR 190 HA -0.13 0.14 0.34 -0.75 4.56 4.15 1apxA1 TYR 190 HB2 -0.30 0.06 -0.13 -0.04 3.06 2.66 1apxA1 TYR 190 HB3 -0.61 0.02 0.04 -0.04 2.98 2.39 1apxA1 TYR 190 HD2 -1.26 0.01 -0.19 -0.04 7.15 5.67 1apxA1 TYR 190 HE2 -0.44 -0.04 -0.14 -0.04 6.85 6.20 1apxA1 PHE 191 H -0.08 0.35 -0.15 -0.55 8.34 7.91 1apxA1 PHE 191 HA -0.30 0.06 0.42 -0.75 4.62 4.04 1apxA1 PHE 191 HB2 -0.09 0.09 0.04 -0.04 3.15 3.15 1apxA1 PHE 191 HB3 -0.07 0.14 0.08 -0.04 3.06 3.16 1apxA1 PHE 191 HD2 -0.18 0.05 0.03 -0.04 7.28 7.13 1apxA1 PHE 191 HE2 -0.94 0.02 -0.05 -0.04 7.38 6.38 1apxA1 PHE 191 HZ -0.08 0.11 -0.01 -0.04 7.32 7.29 1apxA1 THR 192 H 0.03 0.21 -0.21 -0.55 8.28 7.76 1apxA1 THR 192 HA 0.01 0.06 0.38 -0.75 4.39 4.08 1apxA1 THR 192 HB -0.00 0.07 0.08 -0.04 4.32 4.43 1apxA1 THR 192 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 1apxA1 GLU 193 H -0.08 0.45 -0.18 -0.55 8.60 8.24 1apxA1 GLU 193 HA -0.04 0.03 0.33 -0.75 4.29 3.85 1apxA1 GLU 193 HB2 -0.11 0.12 0.11 -0.04 2.09 2.17 1apxA1 GLU 193 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 1apxA1 GLU 193 HG2 -0.02 0.13 0.11 -0.04 2.34 2.52 1apxA1 GLU 193 HG3 0.01 0.14 0.11 -0.04 2.34 2.56 1apxA1 LEU 194 H -0.22 0.33 -0.33 -0.55 8.37 7.61 1apxA1 LEU 194 HA -0.10 -0.00 0.30 -0.75 4.35 3.79 1apxA1 LEU 194 HB2 -0.32 0.13 0.13 -0.04 1.64 1.53 1apxA1 LEU 194 HB3 -0.11 -0.01 -0.08 -0.04 1.64 1.39 1apxA1 LEU 194 HG -0.11 -0.07 -0.11 -0.04 1.64 1.30 1apxA1 LEU 194 HD13 -0.28 0.00 -0.07 -0.04 0.93 0.54 1apxA1 LEU 194 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 1apxA1 LEU 195 H -0.05 0.43 -0.22 -0.55 8.37 7.98 1apxA1 LEU 195 HA -0.02 -0.00 0.40 -0.75 4.35 3.98 1apxA1 LEU 195 HB2 -0.01 0.10 0.11 -0.04 1.64 1.80 1apxA1 LEU 195 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.56 1apxA1 LEU 195 HG 0.01 0.16 -0.00 -0.04 1.64 1.77 1apxA1 LEU 195 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1apxA1 LEU 195 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.77 1apxA1 THR 196 H -0.03 0.40 -0.40 -0.55 8.28 7.70 1apxA1 THR 196 HA -0.01 0.08 0.76 -0.75 4.39 4.46 1apxA1 THR 196 HB -0.01 -0.07 0.16 -0.04 4.32 4.35 1apxA1 THR 196 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1apxA1 GLY 197 H -0.02 0.28 -0.50 -0.55 8.43 7.64 1apxA1 GLY 197 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.77 1apxA1 GLY 197 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1apxA1 GLU 198 H -0.01 0.00 0.11 -0.55 8.60 8.16 1apxA1 GLU 198 HA -0.02 0.09 0.38 -0.75 4.29 3.98 1apxA1 GLU 198 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1apxA1 GLU 198 HB3 -0.01 0.00 -0.10 -0.04 1.99 1.84 1apxA1 GLU 198 HG2 -0.02 0.08 0.02 -0.04 2.34 2.37 1apxA1 GLU 198 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1apxA1 LYS 199 H -0.03 0.34 0.17 -0.55 8.42 8.34 1apxA1 LYS 199 HA -0.02 0.06 0.68 -0.75 4.32 4.29 1apxA1 LYS 199 HB2 -0.02 -0.13 0.03 -0.04 1.87 1.71 1apxA1 LYS 199 HB3 -0.02 0.18 -0.07 -0.04 1.79 1.84 1apxA1 LYS 199 HG2 -0.02 0.15 -0.07 -0.04 1.46 1.48 1apxA1 LYS 199 HG3 -0.03 -0.13 -0.04 -0.04 1.46 1.22 1apxA1 LYS 199 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 1apxA1 LYS 199 HD3 -0.02 -0.09 -0.05 -0.04 1.68 1.49 1apxA1 LYS 199 HE2 -0.01 -0.10 -0.05 -0.04 2.99 2.78 1apxA1 LYS 199 HE3 -0.02 0.08 -0.11 -0.04 2.99 2.91 1apxA1 ASP 200 H -0.02 0.12 0.12 -0.55 8.40 8.08 1apxA1 ASP 200 HA -0.03 0.08 0.37 -0.75 4.63 4.30 1apxA1 ASP 200 HB2 -0.02 -0.06 0.15 -0.04 2.71 2.74 1apxA1 ASP 200 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.65 1apxA1 GLY 201 H -0.03 0.03 -0.06 -0.55 8.43 7.82 1apxA1 GLY 201 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 1apxA1 GLY 201 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.74 1apxA1 LEU 202 H -0.05 0.22 -0.33 -0.55 8.37 7.67 1apxA1 LEU 202 HA -0.11 0.29 0.97 -0.75 4.35 4.74 1apxA1 LEU 202 HB2 -0.04 -0.09 -0.04 -0.04 1.64 1.42 1apxA1 LEU 202 HB3 -0.06 0.15 -0.08 -0.04 1.64 1.61 1apxA1 LEU 202 HG -0.00 0.14 -0.37 -0.04 1.64 1.37 1apxA1 LEU 202 HD13 -0.03 -0.01 -0.49 -0.04 0.93 0.36 1apxA1 LEU 202 HD23 -0.02 -0.06 -0.15 -0.04 0.89 0.63 1apxA1 LEU 203 H -0.29 0.66 0.11 -0.55 8.37 8.30 1apxA1 LEU 203 HA -0.21 0.15 0.81 -0.75 4.35 4.35 1apxA1 LEU 203 HB2 -0.42 0.19 -0.14 -0.04 1.64 1.22 1apxA1 LEU 203 HB3 -0.97 0.00 -0.33 -0.04 1.64 0.30 1apxA1 LEU 203 HG -0.58 -0.08 -0.50 -0.04 1.64 0.43 1apxA1 LEU 203 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.72 1apxA1 LEU 203 HD23 -0.94 -0.04 -0.23 -0.04 0.89 -0.36 1apxA1 GLN 204 H -0.12 0.29 0.06 -0.55 8.47 8.15 1apxA1 GLN 204 HA 0.12 0.09 0.63 -0.75 4.36 4.45 1apxA1 GLN 204 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.12 1apxA1 GLN 204 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.96 1apxA1 GLN 204 HG2 0.04 0.04 -0.03 -0.04 2.40 2.42 1apxA1 GLN 204 HG3 -0.02 0.06 -0.49 -0.04 2.39 1.91 1apxA1 GLN 204 HE21 -0.04 0.22 -0.40 -0.04 6.97 6.71 1apxA1 GLN 204 HE22 -0.04 0.01 -0.38 -0.04 7.69 7.23 1apxA1 LEU 205 H 0.22 0.13 0.06 -0.55 8.37 8.23 1apxA1 LEU 205 HA -0.09 0.23 0.78 -0.75 4.35 4.52 1apxA1 LEU 205 HB2 0.13 -0.14 0.06 -0.04 1.64 1.64 1apxA1 LEU 205 HB3 -0.14 0.08 0.13 -0.04 1.64 1.67 1apxA1 LEU 205 HG 0.12 0.03 -0.08 -0.04 1.64 1.66 1apxA1 LEU 205 HD13 0.18 0.00 -0.03 -0.04 0.93 1.05 1apxA1 LEU 205 HD23 -1.00 0.01 -0.05 -0.04 0.89 -0.19 1apxA1 PRO 206 HA 0.06 0.02 0.38 -0.51 4.44 4.39 1apxA1 PRO 206 HB2 0.09 0.31 0.25 -0.04 2.28 2.88 1apxA1 PRO 206 HB3 0.08 0.01 0.05 -0.04 2.02 2.11 1apxA1 PRO 206 HG2 0.16 -0.01 0.11 -0.04 2.03 2.25 1apxA1 PRO 206 HG3 0.10 0.03 0.10 -0.04 2.03 2.22 1apxA1 PRO 206 HD2 -0.01 0.13 0.17 -0.04 3.68 3.92 1apxA1 PRO 206 HD3 0.08 0.16 0.22 -0.04 3.65 4.07 1apxA1 SER 207 H 0.07 0.35 -0.07 -0.55 8.46 8.26 1apxA1 SER 207 HA 0.10 0.12 0.38 -0.75 4.49 4.34 1apxA1 SER 207 HB2 0.11 -0.03 -0.05 -0.04 3.95 3.94 1apxA1 SER 207 HB3 0.14 0.11 0.05 -0.04 3.93 4.19 1apxA1 ASP 208 H 0.12 0.24 -0.35 -0.55 8.40 7.86 1apxA1 ASP 208 HA 0.11 0.09 0.43 -0.75 4.63 4.51 1apxA1 ASP 208 HB2 0.15 0.07 0.09 -0.04 2.71 2.98 1apxA1 ASP 208 HB3 0.12 0.05 -0.01 -0.04 2.70 2.82 1apxA1 LYS 209 H 0.07 0.48 -0.07 -0.55 8.42 8.34 1apxA1 LYS 209 HA 0.03 0.09 0.44 -0.75 4.32 4.12 1apxA1 LYS 209 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 1apxA1 LYS 209 HB3 0.04 -0.04 0.01 -0.04 1.79 1.75 1apxA1 LYS 209 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1apxA1 LYS 209 HG3 0.04 0.02 -0.07 -0.04 1.46 1.40 1apxA1 LYS 209 HD2 0.04 -0.01 -0.15 -0.04 1.69 1.53 1apxA1 LYS 209 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 1apxA1 LYS 209 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1apxA1 LYS 209 HE3 0.02 0.01 -0.13 -0.04 2.99 2.84 1apxA1 ALA 210 H 0.08 0.49 -0.27 -0.55 8.40 8.15 1apxA1 ALA 210 HA 0.09 0.01 0.38 -0.75 4.34 4.06 1apxA1 ALA 210 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 1apxA1 LEU 211 H 0.08 0.47 -0.56 -0.55 8.37 7.81 1apxA1 LEU 211 HA 0.29 -0.09 0.37 -0.75 4.35 4.16 1apxA1 LEU 211 HB2 0.06 0.24 0.02 -0.04 1.64 1.91 1apxA1 LEU 211 HB3 0.07 -0.09 0.00 -0.04 1.64 1.59 1apxA1 LEU 211 HG -0.01 0.17 0.11 -0.04 1.64 1.86 1apxA1 LEU 211 HD13 0.05 0.00 -0.00 -0.04 0.93 0.94 1apxA1 LEU 211 HD23 -0.36 -0.05 -0.07 -0.04 0.89 0.37 1apxA1 LEU 212 H 0.07 0.52 -0.38 -0.55 8.37 8.04 1apxA1 LEU 212 HA 0.05 0.09 0.59 -0.75 4.35 4.33 1apxA1 LEU 212 HB2 0.03 0.18 0.13 -0.04 1.64 1.95 1apxA1 LEU 212 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 1apxA1 LEU 212 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1apxA1 LEU 212 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1apxA1 LEU 212 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 1apxA1 THR 213 H 0.07 0.23 -0.15 -0.55 8.28 7.89 1apxA1 THR 213 HA 0.02 0.24 0.82 -0.75 4.39 4.72 1apxA1 THR 213 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1apxA1 THR 213 HG23 0.03 0.02 -0.06 -0.04 1.22 1.16 1apxA1 ASP 214 H 0.08 0.22 -0.31 -0.55 8.40 7.84 1apxA1 ASP 214 HA -0.07 0.16 0.87 -0.75 4.63 4.84 1apxA1 ASP 214 HB2 0.02 0.15 0.09 -0.04 2.71 2.94 1apxA1 ASP 214 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.71 1apxA1 SER 215 H -0.10 0.17 0.17 -0.55 8.46 8.14 1apxA1 SER 215 HA -0.04 0.17 0.36 -0.75 4.49 4.23 1apxA1 SER 215 HB2 -0.05 0.05 0.06 -0.04 3.95 3.97 1apxA1 SER 215 HB3 -0.05 0.06 0.11 -0.04 3.93 4.01 1apxA1 VAL 216 H -0.23 -0.06 -0.20 -0.55 8.24 7.21 1apxA1 VAL 216 HA -0.05 0.23 0.76 -0.75 4.13 4.32 1apxA1 VAL 216 HB -0.37 -0.07 0.06 -0.04 2.12 1.71 1apxA1 VAL 216 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1apxA1 VAL 216 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 1apxA1 PHE 217 H -0.23 -0.05 -0.07 -0.55 8.34 7.43 1apxA1 PHE 217 HA -0.02 0.02 0.36 -0.75 4.62 4.23 1apxA1 PHE 217 HB2 0.00 0.05 0.20 -0.04 3.15 3.36 1apxA1 PHE 217 HB3 0.01 0.06 0.11 -0.04 3.06 3.20 1apxA1 PHE 217 HD2 0.00 0.04 -0.10 -0.04 7.28 7.17 1apxA1 PHE 217 HE2 -0.00 -0.06 -0.01 -0.04 7.38 7.27 1apxA1 PHE 217 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1apxA1 ARG 218 H 0.09 0.41 -0.07 -0.55 8.46 8.34 1apxA1 ARG 218 HA 0.06 0.08 0.38 -0.75 4.34 4.10 1apxA1 ARG 218 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 1apxA1 ARG 218 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1apxA1 ARG 218 HG2 0.00 -0.00 -0.04 -0.04 1.67 1.59 1apxA1 ARG 218 HG3 -0.00 -0.08 -0.28 -0.04 1.67 1.27 1apxA1 ARG 218 HD2 0.02 -0.12 0.10 -0.04 3.22 3.18 1apxA1 ARG 218 HD3 0.02 0.24 0.16 -0.04 3.22 3.60 1apxA1 PRO 219 HA -0.05 0.07 0.55 -0.51 4.44 4.49 1apxA1 PRO 219 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 1apxA1 PRO 219 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1apxA1 PRO 219 HG2 -0.02 0.13 0.02 -0.04 2.03 2.12 1apxA1 PRO 219 HG3 -0.03 0.07 0.09 -0.04 2.03 2.13 1apxA1 PRO 219 HD2 0.00 -0.07 -0.65 -0.04 3.68 2.92 1apxA1 PRO 219 HD3 -0.01 0.11 -0.02 -0.04 3.65 3.68 1apxA1 LEU 220 H -0.06 0.44 -0.31 -0.55 8.37 7.89 1apxA1 LEU 220 HA -0.39 0.02 0.56 -0.75 4.35 3.79 1apxA1 LEU 220 HB2 -0.08 0.18 0.19 -0.04 1.64 1.88 1apxA1 LEU 220 HB3 -0.46 -0.06 0.02 -0.04 1.64 1.10 1apxA1 LEU 220 HG -0.07 0.09 0.00 -0.04 1.64 1.62 1apxA1 LEU 220 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1apxA1 LEU 220 HD23 -0.18 -0.01 -0.00 -0.04 0.89 0.66 1apxA1 VAL 221 H -0.07 0.61 0.04 -0.55 8.24 8.27 1apxA1 VAL 221 HA -0.08 -0.02 0.33 -0.75 4.13 3.60 1apxA1 VAL 221 HB 0.04 0.19 0.10 -0.04 2.12 2.40 1apxA1 VAL 221 HG13 0.16 -0.02 -0.13 -0.04 0.97 0.94 1apxA1 VAL 221 HG23 0.19 0.01 -0.07 -0.04 0.95 1.03 1apxA1 GLU 222 H -0.10 0.38 -0.42 -0.55 8.60 7.91 1apxA1 GLU 222 HA -0.04 0.06 0.42 -0.75 4.29 3.97 1apxA1 GLU 222 HB2 -0.07 0.10 0.09 -0.04 2.09 2.17 1apxA1 GLU 222 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 1apxA1 GLU 222 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1apxA1 GLU 222 HG3 -0.03 0.33 0.07 -0.04 2.34 2.67 1apxA1 LYS 223 H -0.23 0.37 -0.20 -0.55 8.42 7.80 1apxA1 LYS 223 HA -0.08 0.04 0.51 -0.75 4.32 4.04 1apxA1 LYS 223 HB2 -0.16 0.08 0.16 -0.04 1.87 1.91 1apxA1 LYS 223 HB3 -0.41 0.07 0.21 -0.04 1.79 1.62 1apxA1 LYS 223 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 1apxA1 LYS 223 HG3 0.01 -0.04 -0.18 -0.04 1.46 1.21 1apxA1 LYS 223 HD2 -0.02 -0.03 0.10 -0.04 1.69 1.70 1apxA1 LYS 223 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1apxA1 LYS 223 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1apxA1 LYS 223 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1apxA1 TYR 224 H -0.48 0.67 -0.03 -0.55 8.29 7.89 1apxA1 TYR 224 HA -0.17 0.06 0.38 -0.75 4.56 4.08 1apxA1 TYR 224 HB2 -1.38 0.10 0.08 -0.04 3.06 1.82 1apxA1 TYR 224 HB3 -1.21 -0.05 0.02 -0.04 2.98 1.70 1apxA1 TYR 224 HD2 -0.51 -0.00 -0.16 -0.04 7.15 6.43 1apxA1 TYR 224 HE2 0.03 -0.04 -0.19 -0.04 6.85 6.60 1apxA1 ALA 225 H -0.12 0.43 -0.34 -0.55 8.40 7.83 1apxA1 ALA 225 HA 0.04 0.01 0.38 -0.75 4.34 4.02 1apxA1 ALA 225 HB3 0.04 0.02 -0.06 -0.04 1.41 1.36 1apxA1 ALA 226 H -0.03 0.31 -0.39 -0.55 8.40 7.74 1apxA1 ALA 226 HA -0.01 0.08 0.66 -0.75 4.34 4.32 1apxA1 ALA 226 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1apxA1 ASP 227 H 0.02 0.56 -0.08 -0.55 8.40 8.35 1apxA1 ASP 227 HA 0.00 0.09 0.88 -0.75 4.63 4.85 1apxA1 ASP 227 HB2 0.01 0.08 -0.12 -0.04 2.71 2.65 1apxA1 ASP 227 HB3 0.05 0.00 0.13 -0.04 2.70 2.85 1apxA1 GLU 228 H -0.03 0.22 0.11 -0.55 8.60 8.35 1apxA1 GLU 228 HA 0.04 0.18 0.45 -0.75 4.29 4.20 1apxA1 GLU 228 HB2 -0.09 0.06 0.13 -0.04 2.09 2.15 1apxA1 GLU 228 HB3 -0.19 0.01 0.12 -0.04 1.99 1.90 1apxA1 GLU 228 HG2 -1.04 0.01 -0.11 -0.04 2.34 1.16 1apxA1 GLU 228 HG3 -0.20 -0.07 0.08 -0.04 2.34 2.12 1apxA1 ASP 229 H -0.07 0.12 -0.03 -0.55 8.40 7.88 1apxA1 ASP 229 HA -0.08 0.12 0.43 -0.75 4.63 4.35 1apxA1 ASP 229 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.70 1apxA1 ASP 229 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1apxA1 VAL 230 H 0.05 0.16 -0.37 -0.55 8.24 7.53 1apxA1 VAL 230 HA 0.09 0.07 0.43 -0.75 4.13 3.96 1apxA1 VAL 230 HB 0.16 0.18 0.05 -0.04 2.12 2.47 1apxA1 VAL 230 HG13 0.24 -0.00 -0.11 -0.04 0.97 1.06 1apxA1 VAL 230 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 1apxA1 PHE 231 H 0.17 0.34 -0.13 -0.55 8.34 8.16 1apxA1 PHE 231 HA -0.90 -0.00 0.36 -0.75 4.62 3.33 1apxA1 PHE 231 HB2 -0.29 0.00 0.16 -0.04 3.15 2.98 1apxA1 PHE 231 HB3 -0.08 0.13 0.24 -0.04 3.06 3.31 1apxA1 PHE 231 HD2 -0.31 -0.06 -0.04 -0.04 7.28 6.83 1apxA1 PHE 231 HE2 0.10 0.16 -0.10 -0.04 7.38 7.50 1apxA1 PHE 231 HZ -0.20 0.08 -0.13 -0.04 7.32 7.03 1apxA1 PHE 232 H 0.13 0.60 -0.11 -0.55 8.34 8.41 1apxA1 PHE 232 HA -0.39 0.05 0.37 -0.75 4.62 3.89 1apxA1 PHE 232 HB2 -0.04 0.04 0.16 -0.04 3.15 3.27 1apxA1 PHE 232 HB3 -0.08 -0.02 -0.02 -0.04 3.06 2.90 1apxA1 PHE 232 HD2 -0.24 -0.08 -0.09 -0.04 7.28 6.83 1apxA1 PHE 232 HE2 0.17 0.04 -0.12 -0.04 7.38 7.44 1apxA1 PHE 232 HZ 0.21 0.39 -0.01 -0.04 7.32 7.87 1apxA1 ALA 233 H 0.09 0.47 -0.15 -0.55 8.40 8.25 1apxA1 ALA 233 HA 0.03 0.05 0.43 -0.75 4.34 4.09 1apxA1 ALA 233 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1apxA1 ASP 234 H 0.01 0.56 -0.14 -0.55 8.40 8.29 1apxA1 ASP 234 HA 0.03 0.02 0.46 -0.75 4.63 4.38 1apxA1 ASP 234 HB2 -0.04 0.14 0.11 -0.04 2.71 2.88 1apxA1 ASP 234 HB3 0.10 -0.08 -0.01 -0.04 2.70 2.67 1apxA1 TYR 235 H -0.08 0.60 -0.16 -0.55 8.29 8.10 1apxA1 TYR 235 HA -0.08 -0.03 0.42 -0.75 4.56 4.12 1apxA1 TYR 235 HB2 -0.61 0.05 0.04 -0.04 3.06 2.49 1apxA1 TYR 235 HB3 -0.41 0.07 0.12 -0.04 2.98 2.72 1apxA1 TYR 235 HD2 -0.08 0.14 -0.25 -0.04 7.15 6.92 1apxA1 TYR 235 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 1apxA1 ALA 236 H 0.00 0.67 -0.07 -0.55 8.40 8.45 1apxA1 ALA 236 HA -0.05 0.02 0.35 -0.75 4.34 3.90 1apxA1 ALA 236 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 1apxA1 GLU 237 H -0.03 0.40 -0.30 -0.55 8.60 8.12 1apxA1 GLU 237 HA -0.00 0.05 0.41 -0.75 4.29 4.00 1apxA1 GLU 237 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 1apxA1 GLU 237 HB3 -0.00 0.08 0.15 -0.04 1.99 2.18 1apxA1 GLU 237 HG2 0.01 -0.02 -0.23 -0.04 2.34 2.06 1apxA1 GLU 237 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1apxA1 ALA 238 H -0.10 0.46 -0.19 -0.55 8.40 8.02 1apxA1 ALA 238 HA -0.03 0.00 0.45 -0.75 4.34 4.01 1apxA1 ALA 238 HB3 -0.14 -0.00 0.12 -0.04 1.41 1.34 1apxA1 HIS 239 H -0.24 0.73 -0.06 -0.55 8.41 8.30 1apxA1 HIS 239 HA -0.16 -0.01 0.40 -0.75 4.63 4.11 1apxA1 HIS 239 HB2 -0.67 0.04 0.05 -0.04 3.26 2.64 1apxA1 HIS 239 HB3 -0.17 0.06 0.07 -0.04 3.20 3.12 1apxA1 HIS 239 HD2 -0.00 0.03 -0.35 -0.04 6.97 6.61 1apxA1 HIS 239 HE1 0.05 0.05 -0.18 -0.04 7.75 7.62 1apxA1 LEU 240 H 0.03 0.53 -0.19 -0.55 8.37 8.19 1apxA1 LEU 240 HA 0.12 0.06 0.38 -0.75 4.35 4.14 1apxA1 LEU 240 HB2 0.03 0.12 0.18 -0.04 1.64 1.92 1apxA1 LEU 240 HB3 0.05 0.06 0.15 -0.04 1.64 1.86 1apxA1 LEU 240 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 1apxA1 LEU 240 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.89 1apxA1 LEU 240 HD23 0.14 0.03 -0.05 -0.04 0.89 0.97 1apxA1 LYS 241 H 0.03 0.39 -0.19 -0.55 8.42 8.10 1apxA1 LYS 241 HA 0.05 0.10 0.33 -0.75 4.32 4.05 1apxA1 LYS 241 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1apxA1 LYS 241 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 1apxA1 LYS 241 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1apxA1 LYS 241 HG3 0.02 0.40 0.16 -0.04 1.46 2.00 1apxA1 LYS 241 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 1apxA1 LYS 241 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.60 1apxA1 LYS 241 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1apxA1 LYS 241 HE3 0.04 0.04 0.01 -0.04 2.99 3.03 1apxA1 LEU 242 H 0.01 0.53 -0.13 -0.55 8.37 8.24 1apxA1 LEU 242 HA 0.05 0.02 0.37 -0.75 4.35 4.03 1apxA1 LEU 242 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 1apxA1 LEU 242 HB3 -0.07 0.07 0.17 -0.04 1.64 1.77 1apxA1 LEU 242 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 1apxA1 LEU 242 HD13 0.24 -0.01 -0.06 -0.04 0.93 1.07 1apxA1 LEU 242 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 1apxA1 SER 243 H 0.04 0.61 -0.18 -0.55 8.46 8.39 1apxA1 SER 243 HA -0.00 -0.05 0.42 -0.75 4.49 4.11 1apxA1 SER 243 HB2 0.10 -0.14 0.10 -0.04 3.95 3.96 1apxA1 SER 243 HB3 0.14 -0.02 0.11 -0.04 3.93 4.12 1apxA1 GLU 244 H 0.06 0.38 -0.40 -0.55 8.60 8.09 1apxA1 GLU 244 HA 0.13 0.10 0.86 -0.75 4.29 4.62 1apxA1 GLU 244 HB2 0.14 0.11 0.08 -0.04 2.09 2.38 1apxA1 GLU 244 HB3 0.34 -0.04 0.14 -0.04 1.99 2.39 1apxA1 GLU 244 HG2 0.31 -0.08 -0.12 -0.04 2.34 2.42 1apxA1 GLU 244 HG3 0.15 0.10 -0.11 -0.04 2.34 2.44 1apxA1 LEU 245 H -0.06 0.34 -0.26 -0.55 8.37 7.84 1apxA1 LEU 245 HA -0.23 0.01 0.48 -0.75 4.35 3.86 1apxA1 LEU 245 HB2 -0.09 0.28 0.27 -0.04 1.64 2.07 1apxA1 LEU 245 HB3 -0.31 -0.08 0.08 -0.04 1.64 1.29 1apxA1 LEU 245 HG -0.07 0.03 0.05 -0.04 1.64 1.60 1apxA1 LEU 245 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 1apxA1 LEU 245 HD23 0.10 -0.02 0.05 -0.04 0.89 0.97 1apxA1 GLY 246 H -0.44 0.20 0.17 -0.55 8.43 7.81 1apxA1 GLY 246 HA2 -0.22 0.20 0.24 -0.51 4.01 3.73 1apxA1 GLY 246 HA3 -0.21 0.11 0.44 -0.51 4.01 3.84 1apxA1 PHE 247 H 0.11 0.60 -0.42 -0.55 8.34 8.07 1apxA1 PHE 247 HA 0.15 0.06 0.80 -0.75 4.62 4.88 1apxA1 PHE 247 HB2 0.13 0.03 -0.21 -0.04 3.15 3.05 1apxA1 PHE 247 HB3 -0.01 0.13 -0.11 -0.04 3.06 3.03 1apxA1 PHE 247 HD2 0.10 0.01 -0.05 -0.04 7.28 7.31 1apxA1 PHE 247 HE2 0.03 0.06 -0.25 -0.04 7.38 7.17 1apxA1 PHE 247 HZ 0.01 0.20 -0.37 -0.04 7.32 7.12 1apxA1 ALA 248 H -0.20 0.14 0.08 -0.55 8.40 7.88 1apxA1 ALA 248 HA -0.39 0.09 0.35 -0.75 4.34 3.63 1apxA1 ALA 248 HB3 -0.95 0.06 -0.13 -0.04 1.41 0.35 1apxA1 GLU 249 H -0.12 0.18 -0.13 -0.55 8.60 7.98 1apxA1 GLU 249 HA -0.09 0.02 0.30 -0.75 4.29 3.77 1apxA1 GLU 249 HB2 -0.17 -0.09 -0.08 -0.04 2.09 1.72 1apxA1 GLU 249 HB3 -0.19 0.11 0.56 -0.04 1.99 2.43 1apxA1 GLU 249 HG2 -0.09 0.03 -0.11 -0.04 2.34 2.14 1apxA1 GLU 249 HG3 -0.07 0.02 -0.10 -0.04 2.34 2.15 1apxA1 ALA 250 H -0.12 0.28 -0.21 -0.55 8.40 7.80 1apxA1 ALA 250 HA -0.02 0.08 0.28 -0.75 4.34 3.93 1apxA1 ALA 250 HB3 -0.05 0.06 0.00 -0.04 1.41 1.38