============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 9 0.900 -48.583 -9.767 -34.072 -99.200 -91.000 TYR 57 0.840 -41.015 15.473 -26.107 -99.200 -91.000 HIS 72 0.900 -39.997 3.875 -20.107 -99.200 -91.000 HIS 77 0.900 -32.860 10.710 -13.214 -99.200 -91.000 HIS 83 0.900 -38.192 20.367 -6.634 -99.200 -91.000 TYR 88 0.840 -48.772 11.739 -14.546 -99.200 -91.000 PHE 91 1.000 -48.601 6.248 -13.725 -99.200 -91.000 HIS 97 0.900 -38.734 -4.735 -24.799 -99.200 -91.000 PHE 98 1.000 -35.563 -0.298 -24.108 -99.200 -91.000 TYR 109 0.840 -45.000 6.302 -8.874 -99.200 -91.000 PHE 123 1.000 -46.640 -1.990 -17.438 -99.200 -91.000 PHE 135 1.000 -36.894 -20.007 -31.813 -99.200 -91.000 TRP 154 1.040 -16.073 -14.933 -42.436 -99.200 -91.000 TRP6 154 1.020 -17.096 -13.067 -41.400 -99.200 -91.000 TYR 158 0.840 -17.786 -19.263 -40.080 -99.200 -91.000 TRP 160 1.040 -23.396 -19.271 -43.252 -99.200 -91.000 TRP6 160 1.020 -24.382 -17.718 -41.764 -99.200 -91.000 TYR 164 0.840 -29.529 -13.071 -47.367 -99.200 -91.000 TRP 170 1.040 -23.294 -10.743 -37.131 -99.200 -91.000 TRP6 170 1.020 -21.843 -11.461 -38.845 -99.200 -91.000 PHE 171 1.000 -29.877 -7.452 -33.343 -99.200 -91.000 TRP 201 1.040 -28.722 -0.013 -45.073 -99.200 -91.000 TRP6 201 1.020 -29.440 -2.109 -44.263 -99.200 -91.000 PHE 203 1.000 -23.819 -8.429 -43.865 -99.200 -91.000 PHE 216 1.000 -33.460 2.695 -42.710 -99.200 -91.000 TYR 271 0.840 -33.105 -15.318 -34.852 -99.200 -91.000 TYR 273 0.840 -31.366 -20.372 -33.199 -99.200 -91.000 HIS 276 0.900 -29.540 -24.030 -27.317 -99.200 -91.000 HIS 286 0.900 -28.401 -2.447 -16.491 -99.200 -91.000 TRP 287 1.040 -32.192 -7.848 -12.743 -99.200 -91.000 TRP6 287 1.020 -34.298 -7.512 -13.742 -99.200 -91.000 PHE 307 1.000 -37.590 -4.332 -8.760 -99.200 -91.000 TYR 308 0.840 -45.378 -6.024 -14.075 -99.200 -91.000 TYR 316 0.840 -31.418 -13.111 -5.035 -99.200 -91.000 TYR 322 0.840 -29.906 -1.728 -2.075 -99.200 -91.000 PHE 332 1.000 -29.011 7.769 -5.616 -99.200 -91.000 TRP 344 1.040 -22.957 -0.996 -7.108 -99.200 -91.000 TRP6 344 1.020 -20.667 -0.572 -6.714 -99.200 -91.000 TYR 347 0.840 -26.795 2.786 -1.811 -99.200 -91.000 TYR 356 0.840 -21.409 17.144 -7.503 -99.200 -91.000 HIS 357 0.900 -19.109 20.846 -4.891 -99.200 -91.000 TRP 361 1.040 -15.126 8.585 -4.661 -99.200 -91.000 TRP6 361 1.020 -16.334 10.598 -4.910 -99.200 -91.000 PHE 363 1.000 -7.727 11.529 -6.678 -99.200 -91.000 TRP 394 1.040 -16.932 3.456 -2.671 -99.200 -91.000 TRP6 394 1.020 -17.374 1.886 -0.960 -99.200 -91.000 TYR 400 0.840 -12.506 0.968 -15.223 -99.200 -91.000 HIS 403 0.900 -10.876 3.047 -26.021 -99.200 -91.000 PHE 409 1.000 -14.061 7.788 -12.072 -99.200 -91.000 PHE 412 1.000 -16.931 12.945 -10.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qeqA1 LYS 187 HA -0.01 0.02 0.24 -0.75 4.32 3.82 2qeqA1 LYS 187 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.80 2qeqA1 LYS 187 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 2qeqA1 LYS 187 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 2qeqA1 LYS 187 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2qeqA1 LYS 187 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2qeqA1 LYS 187 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.59 2qeqA1 LYS 187 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2qeqA1 LYS 187 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2qeqA1 GLN 188 H -0.02 0.16 0.16 -0.55 8.47 8.22 2qeqA1 GLN 188 HA -0.03 0.18 0.94 -0.75 4.36 4.71 2qeqA1 GLN 188 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 2qeqA1 GLN 188 HB3 -0.03 0.03 -0.04 -0.04 2.02 1.95 2qeqA1 GLN 188 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 2qeqA1 GLN 188 HG3 -0.01 0.05 0.01 -0.04 2.39 2.40 2qeqA1 GLN 188 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 2qeqA1 GLN 188 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.58 2qeqA1 ILE 189 H -0.05 0.15 0.16 -0.55 8.25 7.96 2qeqA1 ILE 189 HA -0.20 0.20 0.95 -0.75 4.18 4.37 2qeqA1 ILE 189 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2qeqA1 ILE 189 HG12 -0.29 0.05 -0.06 -0.04 1.49 1.15 2qeqA1 ILE 189 HG13 -0.11 0.02 -0.08 -0.04 1.21 0.99 2qeqA1 ILE 189 HG23 -0.74 -0.01 -0.17 -0.04 0.93 -0.04 2qeqA1 ILE 189 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 2qeqA1 THR 190 H -0.16 0.70 0.32 -0.55 8.28 8.59 2qeqA1 THR 190 HA -0.03 0.12 0.78 -0.75 4.39 4.52 2qeqA1 THR 190 HB -0.04 -0.00 0.22 -0.04 4.32 4.46 2qeqA1 THR 190 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 2qeqA1 VAL 191 H 0.02 0.23 0.16 -0.55 8.24 8.10 2qeqA1 VAL 191 HA 0.11 0.29 1.11 -0.75 4.13 4.89 2qeqA1 VAL 191 HB 0.08 -0.02 0.12 -0.04 2.12 2.26 2qeqA1 VAL 191 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.84 2qeqA1 VAL 191 HG23 0.15 0.02 -0.20 -0.04 0.95 0.88 2qeqA1 LEU 192 H 0.07 0.67 0.26 -0.55 8.37 8.83 2qeqA1 LEU 192 HA 0.03 0.14 0.94 -0.75 4.35 4.71 2qeqA1 LEU 192 HB2 0.03 0.01 0.23 -0.04 1.64 1.87 2qeqA1 LEU 192 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 2qeqA1 LEU 192 HG 0.02 0.00 -0.11 -0.04 1.64 1.51 2qeqA1 LEU 192 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2qeqA1 LEU 192 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2qeqA1 ASP 193 H 0.03 0.25 0.07 -0.55 8.40 8.19 2qeqA1 ASP 193 HA 0.04 0.33 0.38 -0.75 4.63 4.62 2qeqA1 ASP 193 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 2qeqA1 ASP 193 HB3 0.04 0.06 0.18 -0.04 2.70 2.94 2qeqA1 LEU 194 H -0.01 0.25 -0.92 -0.55 8.37 7.15 2qeqA1 LEU 194 HA -0.15 -0.03 0.29 -0.75 4.35 3.71 2qeqA1 LEU 194 HB2 -0.04 -0.08 0.08 -0.04 1.64 1.56 2qeqA1 LEU 194 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 2qeqA1 LEU 194 HG -0.03 -0.08 -0.08 -0.04 1.64 1.40 2qeqA1 LEU 194 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2qeqA1 LEU 194 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 2qeqA1 HIS 195 H -0.29 0.04 0.24 -0.55 8.41 7.86 2qeqA1 HIS 195 HA -0.01 0.04 0.42 -0.75 4.63 4.32 2qeqA1 HIS 195 HB2 -0.01 0.14 0.18 -0.04 3.26 3.53 2qeqA1 HIS 195 HB3 -0.01 0.02 0.17 -0.04 3.20 3.35 2qeqA1 HIS 195 HD2 0.00 0.22 -0.10 -0.04 6.97 7.05 2qeqA1 HIS 195 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2qeqA1 PRO 196 HA 0.04 -0.07 0.33 -0.51 4.44 4.23 2qeqA1 PRO 196 HB2 0.06 0.10 0.01 -0.04 2.28 2.41 2qeqA1 PRO 196 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2qeqA1 PRO 196 HG2 0.00 0.13 0.08 -0.04 2.03 2.20 2qeqA1 PRO 196 HG3 0.00 -0.08 0.09 -0.04 2.03 2.00 2qeqA1 PRO 196 HD2 0.09 0.22 0.21 -0.04 3.68 4.17 2qeqA1 PRO 196 HD3 0.05 0.06 0.22 -0.04 3.65 3.94 2qeqA1 GLY 197 H 0.05 0.02 0.06 -0.55 8.43 8.01 2qeqA1 GLY 197 HA2 0.05 -0.01 0.48 -0.51 4.01 4.02 2qeqA1 GLY 197 HA3 0.05 0.28 0.62 -0.51 4.01 4.45 2qeqA1 ALA 198 H 0.03 0.21 0.10 -0.55 8.40 8.20 2qeqA1 ALA 198 HA 0.02 0.04 0.21 -0.75 4.34 3.85 2qeqA1 ALA 198 HB3 0.03 0.03 0.17 -0.04 1.41 1.60 2qeqA1 GLY 199 H 0.00 0.78 -0.03 -0.55 8.43 8.64 2qeqA1 GLY 199 HA2 -0.00 0.18 0.83 -0.51 4.01 4.50 2qeqA1 GLY 199 HA3 -0.00 0.12 0.29 -0.51 4.01 3.91 2qeqA1 LYS 200 H -0.00 0.20 0.05 -0.55 8.42 8.12 2qeqA1 LYS 200 HA -0.01 0.09 0.39 -0.75 4.32 4.04 2qeqA1 LYS 200 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 2qeqA1 LYS 200 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2qeqA1 LYS 200 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.42 2qeqA1 LYS 200 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2qeqA1 LYS 200 HD2 -0.01 0.40 0.07 -0.04 1.69 2.11 2qeqA1 LYS 200 HD3 0.00 -0.27 0.14 -0.04 1.68 1.51 2qeqA1 LYS 200 HE2 0.02 -0.11 -0.07 -0.04 2.99 2.79 2qeqA1 LYS 200 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 2qeqA1 THR 201 H -0.00 0.10 -0.13 -0.55 8.28 7.71 2qeqA1 THR 201 HA -0.01 0.08 0.42 -0.75 4.39 4.13 2qeqA1 THR 201 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 2qeqA1 THR 201 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 2qeqA1 ARG 202 H -0.00 -0.08 -0.53 -0.55 8.46 7.30 2qeqA1 ARG 202 HA -0.01 0.13 0.34 -0.75 4.34 4.05 2qeqA1 ARG 202 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 2qeqA1 ARG 202 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.87 2qeqA1 ARG 202 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 2qeqA1 ARG 202 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.59 2qeqA1 ARG 202 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 2qeqA1 ARG 202 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2qeqA1 ARG 203 H -0.01 0.60 -0.04 -0.55 8.46 8.46 2qeqA1 ARG 203 HA -0.01 0.19 0.60 -0.75 4.34 4.37 2qeqA1 ARG 203 HB2 -0.01 0.08 0.17 -0.04 1.90 2.09 2qeqA1 ARG 203 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 2qeqA1 ARG 203 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.62 2qeqA1 ARG 203 HG3 -0.00 -0.08 -0.08 -0.04 1.67 1.47 2qeqA1 ARG 203 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2qeqA1 ARG 203 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.16 2qeqA1 ILE 204 H -0.01 0.22 0.14 -0.55 8.25 8.06 2qeqA1 ILE 204 HA -0.01 0.10 0.26 -0.75 4.18 3.78 2qeqA1 ILE 204 HB -0.01 0.05 0.14 -0.04 1.89 2.03 2qeqA1 ILE 204 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2qeqA1 ILE 204 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.09 2qeqA1 ILE 204 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2qeqA1 ILE 204 HD13 -0.02 0.01 0.01 -0.04 0.88 0.83 2qeqA1 LEU 205 H -0.00 0.42 0.04 -0.55 8.37 8.27 2qeqA1 LEU 205 HA 0.00 -0.03 0.27 -0.75 4.35 3.84 2qeqA1 LEU 205 HB2 -0.00 -0.07 0.03 -0.04 1.64 1.56 2qeqA1 LEU 205 HB3 -0.01 0.22 0.08 -0.04 1.64 1.89 2qeqA1 LEU 205 HG -0.00 0.01 -0.34 -0.04 1.64 1.26 2qeqA1 LEU 205 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2qeqA1 LEU 205 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 2qeqA1 PRO 206 HA -0.01 0.01 0.31 -0.51 4.44 4.25 2qeqA1 PRO 206 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2qeqA1 PRO 206 HB3 -0.01 0.10 0.05 -0.04 2.02 2.12 2qeqA1 PRO 206 HG2 -0.01 0.12 -0.07 -0.04 2.03 2.04 2qeqA1 PRO 206 HG3 -0.01 0.23 -0.00 -0.04 2.03 2.21 2qeqA1 PRO 206 HD2 -0.01 -0.08 -0.61 -0.04 3.68 2.95 2qeqA1 PRO 206 HD3 -0.01 0.24 -0.06 -0.04 3.65 3.78 2qeqA1 GLN 207 H -0.00 0.31 -0.38 -0.55 8.47 7.85 2qeqA1 GLN 207 HA -0.00 0.01 0.42 -0.75 4.36 4.04 2qeqA1 GLN 207 HB2 -0.00 0.17 0.13 -0.04 2.15 2.40 2qeqA1 GLN 207 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.93 2qeqA1 GLN 207 HG2 -0.00 0.06 0.08 -0.04 2.40 2.49 2qeqA1 GLN 207 HG3 -0.00 0.00 0.04 -0.04 2.39 2.39 2qeqA1 GLN 207 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2qeqA1 GLN 207 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.55 2qeqA1 ILE 208 H -0.00 0.49 -0.06 -0.55 8.25 8.13 2qeqA1 ILE 208 HA 0.00 0.03 0.43 -0.75 4.18 3.88 2qeqA1 ILE 208 HB 0.00 0.12 0.12 -0.04 1.89 2.09 2qeqA1 ILE 208 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 2qeqA1 ILE 208 HG13 0.00 0.11 -0.00 -0.04 1.21 1.28 2qeqA1 ILE 208 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2qeqA1 ILE 208 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 2qeqA1 ILE 209 H -0.00 0.53 -0.12 -0.55 8.25 8.11 2qeqA1 ILE 209 HA -0.00 0.05 0.37 -0.75 4.18 3.85 2qeqA1 ILE 209 HB -0.00 0.09 0.07 -0.04 1.89 2.00 2qeqA1 ILE 209 HG12 0.00 -0.02 -0.10 -0.04 1.49 1.34 2qeqA1 ILE 209 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.10 2qeqA1 ILE 209 HG23 0.00 0.01 -0.20 -0.04 0.93 0.69 2qeqA1 ILE 209 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.70 2qeqA1 LYS 210 H -0.00 0.88 0.01 -0.55 8.42 8.75 2qeqA1 LYS 210 HA -0.00 0.00 0.38 -0.75 4.32 3.95 2qeqA1 LYS 210 HB2 -0.00 0.28 0.14 -0.04 1.87 2.25 2qeqA1 LYS 210 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 2qeqA1 LYS 210 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.34 2qeqA1 LYS 210 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2qeqA1 LYS 210 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2qeqA1 LYS 210 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2qeqA1 LYS 210 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2qeqA1 LYS 210 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2qeqA1 GLU 211 H -0.00 0.53 -0.25 -0.55 8.60 8.34 2qeqA1 GLU 211 HA -0.00 0.01 0.60 -0.75 4.29 4.15 2qeqA1 GLU 211 HB2 -0.00 0.11 0.13 -0.04 2.09 2.28 2qeqA1 GLU 211 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2qeqA1 GLU 211 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2qeqA1 GLU 211 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.37 2qeqA1 ALA 212 H -0.00 0.28 -0.51 -0.55 8.40 7.62 2qeqA1 ALA 212 HA -0.00 0.04 0.57 -0.75 4.34 4.19 2qeqA1 ALA 212 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2qeqA1 ILE 213 H 0.00 0.31 -0.35 -0.55 8.25 7.66 2qeqA1 ILE 213 HA 0.00 0.15 0.72 -0.75 4.18 4.30 2qeqA1 ILE 213 HB 0.00 0.12 0.17 -0.04 1.89 2.14 2qeqA1 ILE 213 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 2qeqA1 ILE 213 HG13 0.00 0.13 -0.09 -0.04 1.21 1.21 2qeqA1 ILE 213 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.85 2qeqA1 ILE 213 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2qeqA1 ASN 214 H -0.00 0.28 0.06 -0.55 8.53 8.32 2qeqA1 ASN 214 HA -0.00 0.07 0.51 -0.75 4.76 4.59 2qeqA1 ASN 214 HB2 -0.00 0.06 0.10 -0.04 2.88 2.99 2qeqA1 ASN 214 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 2qeqA1 ASN 214 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2qeqA1 ASN 214 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 2qeqA1 ARG 215 H -0.00 0.23 -0.43 -0.55 8.46 7.71 2qeqA1 ARG 215 HA -0.00 0.09 0.49 -0.75 4.34 4.17 2qeqA1 ARG 215 HB2 -0.00 0.04 -0.01 -0.04 1.90 1.89 2qeqA1 ARG 215 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 2qeqA1 ARG 215 HG2 -0.00 -0.06 -0.05 -0.04 1.67 1.52 2qeqA1 ARG 215 HG3 -0.00 0.26 0.08 -0.04 1.67 1.97 2qeqA1 ARG 215 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2qeqA1 ARG 215 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2qeqA1 ARG 216 H -0.00 0.32 -0.81 -0.55 8.46 7.42 2qeqA1 ARG 216 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2qeqA1 ARG 216 HB2 -0.00 0.07 -0.20 -0.04 1.90 1.73 2qeqA1 ARG 216 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.88 2qeqA1 ARG 216 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2qeqA1 ARG 216 HG3 -0.00 0.14 -0.07 -0.04 1.67 1.70 2qeqA1 ARG 216 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2qeqA1 ARG 216 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.11 2qeqA1 LEU 217 H -0.00 0.35 -0.11 -0.55 8.37 8.06 2qeqA1 LEU 217 HA -0.01 0.13 0.73 -0.75 4.35 4.44 2qeqA1 LEU 217 HB2 -0.00 0.10 0.07 -0.04 1.64 1.76 2qeqA1 LEU 217 HB3 -0.01 -0.09 -0.14 -0.04 1.64 1.36 2qeqA1 LEU 217 HG -0.00 0.08 -0.22 -0.04 1.64 1.46 2qeqA1 LEU 217 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2qeqA1 LEU 217 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2qeqA1 ARG 218 H -0.01 0.16 0.22 -0.55 8.46 8.28 2qeqA1 ARG 218 HA 0.02 0.29 0.65 -0.75 4.34 4.54 2qeqA1 ARG 218 HB2 -0.04 0.07 0.27 -0.04 1.90 2.15 2qeqA1 ARG 218 HB3 -0.06 -0.14 0.15 -0.04 1.80 1.71 2qeqA1 ARG 218 HG2 -0.05 0.04 0.02 -0.04 1.67 1.63 2qeqA1 ARG 218 HG3 -0.13 0.01 -0.03 -0.04 1.67 1.47 2qeqA1 ARG 218 HD2 -0.25 -0.11 -0.20 -0.04 3.22 2.62 2qeqA1 ARG 218 HD3 0.01 0.37 0.10 -0.04 3.22 3.66 2qeqA1 THR 219 H 0.07 0.58 0.46 -0.55 8.28 8.84 2qeqA1 THR 219 HA -0.07 0.34 0.89 -0.75 4.39 4.80 2qeqA1 THR 219 HB -0.00 -0.15 0.05 -0.04 4.32 4.17 2qeqA1 THR 219 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 2qeqA1 ALA 220 H -0.42 0.64 0.42 -0.55 8.40 8.48 2qeqA1 ALA 220 HA -0.28 0.11 0.92 -0.75 4.34 4.33 2qeqA1 ALA 220 HB3 -1.10 0.00 0.09 -0.04 1.41 0.36 2qeqA1 VAL 221 H -0.05 0.86 0.33 -0.55 8.24 8.83 2qeqA1 VAL 221 HA 0.01 0.21 1.08 -0.75 4.13 4.68 2qeqA1 VAL 221 HB 0.01 0.02 0.21 -0.04 2.12 2.32 2qeqA1 VAL 221 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 2qeqA1 VAL 221 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 2qeqA1 LEU 222 H 0.06 0.80 0.40 -0.55 8.37 9.08 2qeqA1 LEU 222 HA 0.06 0.34 0.97 -0.75 4.35 4.97 2qeqA1 LEU 222 HB2 0.15 -0.05 0.10 -0.04 1.64 1.79 2qeqA1 LEU 222 HB3 0.36 -0.08 -0.06 -0.04 1.64 1.82 2qeqA1 LEU 222 HG 0.11 0.07 -0.31 -0.04 1.64 1.47 2qeqA1 LEU 222 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 2qeqA1 LEU 222 HD23 0.07 0.03 -0.25 -0.04 0.89 0.70 2qeqA1 ALA 223 H -0.11 0.57 0.39 -0.55 8.40 8.71 2qeqA1 ALA 223 HA -0.18 0.25 0.97 -0.75 4.34 4.62 2qeqA1 ALA 223 HB3 -0.11 -0.01 -0.08 -0.04 1.41 1.16 2qeqA1 PRO 224 HA -0.94 0.01 0.63 -0.51 4.44 3.63 2qeqA1 PRO 224 HB2 -1.41 -0.02 0.09 -0.04 2.28 0.90 2qeqA1 PRO 224 HB3 -0.74 0.12 0.17 -0.04 2.02 1.53 2qeqA1 PRO 224 HG2 -0.66 -0.00 0.08 -0.04 2.03 1.41 2qeqA1 PRO 224 HG3 -0.61 0.14 0.14 -0.04 2.03 1.66 2qeqA1 PRO 224 HD2 -0.29 -0.03 0.18 -0.04 3.68 3.50 2qeqA1 PRO 224 HD3 -0.26 0.34 0.20 -0.04 3.65 3.89 2qeqA1 THR 225 H -0.27 0.16 -0.01 -0.55 8.28 7.60 2qeqA1 THR 225 HA -0.12 0.24 0.89 -0.75 4.39 4.64 2qeqA1 THR 225 HB -0.05 -0.06 0.18 -0.04 4.32 4.36 2qeqA1 THR 225 HG23 -0.09 0.09 -0.12 -0.04 1.22 1.05 2qeqA1 ARG 226 H -0.04 0.22 0.16 -0.55 8.46 8.24 2qeqA1 ARG 226 HA 0.01 0.14 0.47 -0.75 4.34 4.20 2qeqA1 ARG 226 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.97 2qeqA1 ARG 226 HB3 0.01 0.09 -0.03 -0.04 1.80 1.84 2qeqA1 ARG 226 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 2qeqA1 ARG 226 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.62 2qeqA1 ARG 226 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2qeqA1 ARG 226 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 2qeqA1 VAL 227 H -0.02 0.11 -0.02 -0.55 8.24 7.76 2qeqA1 VAL 227 HA -0.01 0.14 0.38 -0.75 4.13 3.88 2qeqA1 VAL 227 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 2qeqA1 VAL 227 HG13 0.01 0.04 -0.17 -0.04 0.97 0.81 2qeqA1 VAL 227 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 2qeqA1 VAL 228 H -0.05 0.08 -0.24 -0.55 8.24 7.48 2qeqA1 VAL 228 HA -0.04 0.09 0.34 -0.75 4.13 3.77 2qeqA1 VAL 228 HB -0.13 -0.10 0.09 -0.04 2.12 1.93 2qeqA1 VAL 228 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.78 2qeqA1 VAL 228 HG23 -0.05 0.03 0.02 -0.04 0.95 0.90 2qeqA1 ALA 229 H -0.06 0.49 -0.22 -0.55 8.40 8.06 2qeqA1 ALA 229 HA -0.05 0.05 0.43 -0.75 4.34 4.01 2qeqA1 ALA 229 HB3 0.07 0.00 -0.01 -0.04 1.41 1.44 2qeqA1 ALA 230 H -0.06 0.44 -0.38 -0.55 8.40 7.85 2qeqA1 ALA 230 HA -0.25 0.10 0.83 -0.75 4.34 4.26 2qeqA1 ALA 230 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2qeqA1 GLU 231 H -0.06 0.39 0.05 -0.55 8.60 8.43 2qeqA1 GLU 231 HA -0.04 0.07 0.56 -0.75 4.29 4.13 2qeqA1 GLU 231 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 2qeqA1 GLU 231 HB3 -0.04 0.18 0.21 -0.04 1.99 2.30 2qeqA1 GLU 231 HG2 -0.01 -0.08 -0.06 -0.04 2.34 2.14 2qeqA1 GLU 231 HG3 -0.02 0.02 -0.16 -0.04 2.34 2.14 2qeqA1 MET 232 H -0.08 0.39 -0.23 -0.55 8.47 8.00 2qeqA1 MET 232 HA -0.05 0.07 0.28 -0.75 4.52 4.06 2qeqA1 MET 232 HB2 -0.08 0.04 0.02 -0.04 2.15 2.09 2qeqA1 MET 232 HB3 -0.06 0.02 -0.09 -0.04 2.03 1.86 2qeqA1 MET 232 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.50 2qeqA1 MET 232 HG3 -0.04 0.03 -0.03 -0.04 2.56 2.47 2qeqA1 MET 232 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.94 2qeqA1 ALA 233 H -0.19 0.12 -0.52 -0.55 8.40 7.26 2qeqA1 ALA 233 HA -0.16 0.08 0.48 -0.75 4.34 3.99 2qeqA1 ALA 233 HB3 -0.31 0.05 0.09 -0.04 1.41 1.20 2qeqA1 GLU 234 H -0.09 0.41 -0.17 -0.55 8.60 8.21 2qeqA1 GLU 234 HA -0.04 0.01 0.29 -0.75 4.29 3.78 2qeqA1 GLU 234 HB2 -0.04 0.12 0.11 -0.04 2.09 2.24 2qeqA1 GLU 234 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 2qeqA1 GLU 234 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 2qeqA1 GLU 234 HG3 -0.05 0.08 0.08 -0.04 2.34 2.41 2qeqA1 ALA 235 H -0.05 0.12 -0.82 -0.55 8.40 7.11 2qeqA1 ALA 235 HA -0.02 0.13 0.69 -0.75 4.34 4.38 2qeqA1 ALA 235 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 2qeqA1 LEU 236 H -0.04 0.39 -0.17 -0.55 8.37 8.00 2qeqA1 LEU 236 HA -0.02 0.17 0.75 -0.75 4.35 4.49 2qeqA1 LEU 236 HB2 -0.04 0.23 0.15 -0.04 1.64 1.94 2qeqA1 LEU 236 HB3 -0.02 -0.07 0.18 -0.04 1.64 1.69 2qeqA1 LEU 236 HG -0.01 -0.02 -0.04 -0.04 1.64 1.52 2qeqA1 LEU 236 HD13 -0.02 0.02 -0.22 -0.04 0.93 0.67 2qeqA1 LEU 236 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 2qeqA1 ARG 237 H -0.02 0.25 -0.55 -0.55 8.46 7.59 2qeqA1 ARG 237 HA -0.02 0.02 0.49 -0.75 4.34 4.08 2qeqA1 ARG 237 HB2 -0.02 0.10 -0.00 -0.04 1.90 1.94 2qeqA1 ARG 237 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 2qeqA1 ARG 237 HG2 -0.01 -0.01 -0.15 -0.04 1.67 1.46 2qeqA1 ARG 237 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.59 2qeqA1 ARG 237 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2qeqA1 ARG 237 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2qeqA1 GLY 238 H -0.01 0.19 0.22 -0.55 8.43 8.29 2qeqA1 GLY 238 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 2qeqA1 GLY 238 HA3 -0.00 0.18 0.76 -0.51 4.01 4.44 2qeqA1 LEU 239 H -0.00 0.29 -0.04 -0.55 8.37 8.06 2qeqA1 LEU 239 HA 0.00 0.19 0.78 -0.75 4.35 4.57 2qeqA1 LEU 239 HB2 -0.00 0.03 -0.05 -0.04 1.64 1.58 2qeqA1 LEU 239 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 2qeqA1 LEU 239 HG -0.00 -0.03 -0.28 -0.04 1.64 1.28 2qeqA1 LEU 239 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2qeqA1 LEU 239 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2qeqA1 PRO 240 HA 0.01 0.02 0.59 -0.51 4.44 4.55 2qeqA1 PRO 240 HB2 0.01 -0.03 0.02 -0.04 2.28 2.23 2qeqA1 PRO 240 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2qeqA1 PRO 240 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2qeqA1 PRO 240 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2qeqA1 PRO 240 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2qeqA1 PRO 240 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2qeqA1 ILE 241 H 0.02 0.25 0.21 -0.55 8.25 8.18 2qeqA1 ILE 241 HA 0.03 0.13 0.76 -0.75 4.18 4.35 2qeqA1 ILE 241 HB 0.02 0.08 0.00 -0.04 1.89 1.95 2qeqA1 ILE 241 HG12 0.01 -0.06 -0.18 -0.04 1.49 1.22 2qeqA1 ILE 241 HG13 0.01 0.24 -0.63 -0.04 1.21 0.80 2qeqA1 ILE 241 HG23 0.05 -0.05 -0.30 -0.04 0.93 0.58 2qeqA1 ILE 241 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.75 2qeqA1 ARG 242 H 0.05 0.63 0.20 -0.55 8.46 8.79 2qeqA1 ARG 242 HA 0.05 0.17 1.01 -0.75 4.34 4.82 2qeqA1 ARG 242 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 2qeqA1 ARG 242 HB3 0.04 -0.04 0.20 -0.04 1.80 1.96 2qeqA1 ARG 242 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 2qeqA1 ARG 242 HG3 0.02 0.04 -0.00 -0.04 1.67 1.68 2qeqA1 ARG 242 HD2 0.02 0.06 0.08 -0.04 3.22 3.34 2qeqA1 ARG 242 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2qeqA1 TYR 243 H 0.16 0.22 -0.02 -0.55 8.29 8.11 2qeqA1 TYR 243 HA -0.01 0.11 0.86 -0.75 4.56 4.77 2qeqA1 TYR 243 HB2 -0.01 0.01 0.09 -0.04 3.06 3.12 2qeqA1 TYR 243 HB3 -0.01 -0.02 0.14 -0.04 2.98 3.05 2qeqA1 TYR 243 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 2qeqA1 TYR 243 HE2 -0.03 -0.08 -0.10 -0.04 6.85 6.61 2qeqA1 GLN 244 H -0.26 0.77 0.41 -0.55 8.47 8.84 2qeqA1 GLN 244 HA -0.20 0.08 0.87 -0.75 4.36 4.35 2qeqA1 GLN 244 HB2 -0.05 0.04 -0.01 -0.04 2.15 2.09 2qeqA1 GLN 244 HB3 -0.07 -0.08 -0.04 -0.04 2.02 1.79 2qeqA1 GLN 244 HG2 -0.04 -0.02 -0.19 -0.04 2.40 2.12 2qeqA1 GLN 244 HG3 -0.01 0.16 -0.50 -0.04 2.39 2.01 2qeqA1 GLN 244 HE21 0.03 0.05 -0.07 -0.04 6.97 6.95 2qeqA1 GLN 244 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2qeqA1 THR 245 H -0.19 0.05 0.19 -0.55 8.28 7.77 2qeqA1 THR 245 HA -0.15 0.15 0.41 -0.75 4.39 4.05 2qeqA1 THR 245 HB -0.13 -0.00 0.16 -0.04 4.32 4.31 2qeqA1 THR 245 HG23 -0.25 0.03 -0.11 -0.04 1.22 0.84 2qeqA1 SER 246 H -0.09 -0.01 0.14 -0.55 8.46 7.96 2qeqA1 SER 246 HA -0.04 0.05 0.21 -0.75 4.49 3.96 2qeqA1 SER 246 HB2 -0.05 -0.10 -0.48 -0.04 3.95 3.29 2qeqA1 SER 246 HB3 -0.03 0.16 -0.36 -0.04 3.93 3.66 2qeqA1 ALA 247 H -0.05 -0.02 0.01 -0.55 8.40 7.79 2qeqA1 ALA 247 HA -0.05 0.13 -0.38 -0.75 4.34 3.29 2qeqA1 ALA 247 HB3 -0.05 0.08 0.21 -0.04 1.41 1.61 2qeqA1 ASN 253 HA -0.02 -0.05 0.19 -0.75 4.76 4.14 2qeqA1 ASN 253 HB2 -0.01 -0.07 0.06 -0.04 2.88 2.82 2qeqA1 ASN 253 HB3 -0.01 0.13 -0.11 -0.04 2.79 2.76 2qeqA1 ASN 253 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 2qeqA1 ASN 253 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 2qeqA1 GLY 254 H -0.01 0.10 0.08 -0.55 8.43 8.06 2qeqA1 GLY 254 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 2qeqA1 GLY 254 HA3 -0.01 0.03 0.59 -0.51 4.01 4.12 2qeqA1 ASN 255 H -0.00 0.01 0.16 -0.55 8.53 8.15 2qeqA1 ASN 255 HA -0.00 0.25 0.71 -0.75 4.76 4.97 2qeqA1 ASN 255 HB2 0.00 0.03 0.04 -0.04 2.88 2.91 2qeqA1 ASN 255 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 2qeqA1 ASN 255 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 2qeqA1 ASN 255 HD22 0.00 0.03 -0.08 -0.04 7.74 7.65 2qeqA1 GLU 256 H 0.00 -0.02 0.07 -0.55 8.60 8.10 2qeqA1 GLU 256 HA 0.01 0.01 0.33 -0.75 4.29 3.88 2qeqA1 GLU 256 HB2 0.01 0.00 0.12 -0.04 2.09 2.17 2qeqA1 GLU 256 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 2qeqA1 GLU 256 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 2qeqA1 GLU 256 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 2qeqA1 ILE 257 H 0.01 0.02 0.21 -0.55 8.25 7.94 2qeqA1 ILE 257 HA 0.01 0.21 0.89 -0.75 4.18 4.53 2qeqA1 ILE 257 HB 0.00 -0.02 -0.00 -0.04 1.89 1.83 2qeqA1 ILE 257 HG12 0.00 0.10 0.06 -0.04 1.49 1.61 2qeqA1 ILE 257 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.07 2qeqA1 ILE 257 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.62 2qeqA1 ILE 257 HD13 0.00 0.05 -0.02 -0.04 0.88 0.87 2qeqA1 VAL 258 H 0.03 -0.00 0.17 -0.55 8.24 7.89 2qeqA1 VAL 258 HA 0.07 0.45 1.17 -0.75 4.13 5.06 2qeqA1 VAL 258 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 2qeqA1 VAL 258 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2qeqA1 VAL 258 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2qeqA1 ASP 259 H 0.05 0.49 0.32 -0.55 8.40 8.71 2qeqA1 ASP 259 HA 0.06 0.27 1.08 -0.75 4.63 5.29 2qeqA1 ASP 259 HB2 0.08 -0.03 0.15 -0.04 2.71 2.86 2qeqA1 ASP 259 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.71 2qeqA1 VAL 260 H 0.09 0.58 0.26 -0.55 8.24 8.62 2qeqA1 VAL 260 HA 0.06 0.28 1.11 -0.75 4.13 4.82 2qeqA1 VAL 260 HB 0.25 -0.09 0.13 -0.04 2.12 2.37 2qeqA1 VAL 260 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2qeqA1 VAL 260 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 2qeqA1 MET 261 H 0.04 0.67 0.35 -0.55 8.47 8.99 2qeqA1 MET 261 HA 0.01 0.16 0.89 -0.75 4.52 4.83 2qeqA1 MET 261 HB2 -0.02 -0.06 0.05 -0.04 2.15 2.08 2qeqA1 MET 261 HB3 -0.02 0.06 -0.19 -0.04 2.03 1.85 2qeqA1 MET 261 HG2 0.01 0.01 -0.22 -0.04 2.63 2.38 2qeqA1 MET 261 HG3 0.02 -0.02 -0.14 -0.04 2.56 2.38 2qeqA1 MET 261 HE3 0.08 0.01 -0.13 -0.04 2.10 2.02 2qeqA1 CYS 262 H -0.04 0.17 0.18 -0.55 8.50 8.27 2qeqA1 CYS 262 HA -0.16 0.33 0.74 -0.75 4.58 4.74 2qeqA1 CYS 262 HB2 -0.07 0.05 0.12 -0.04 2.97 3.03 2qeqA1 CYS 262 HB3 -0.09 -0.16 0.01 -0.04 2.97 2.69 2qeqA1 HIS 263 H -0.37 0.48 0.25 -0.55 8.41 8.22 2qeqA1 HIS 263 HA -0.03 0.14 0.38 -0.75 4.63 4.36 2qeqA1 HIS 263 HB2 -0.07 -0.09 0.01 -0.04 3.26 3.07 2qeqA1 HIS 263 HB3 -0.06 0.04 -0.12 -0.04 3.20 3.02 2qeqA1 HIS 263 HD2 -0.15 -0.09 0.01 -0.04 6.97 6.70 2qeqA1 HIS 263 HE1 -0.11 0.17 -0.40 -0.04 7.75 7.37 2qeqA1 ALA 264 H 0.01 0.10 -0.20 -0.55 8.40 7.77 2qeqA1 ALA 264 HA 0.10 0.04 0.27 -0.75 4.34 4.00 2qeqA1 ALA 264 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2qeqA1 THR 265 H -0.00 0.20 -0.54 -0.55 8.28 7.39 2qeqA1 THR 265 HA -0.03 0.13 0.45 -0.75 4.39 4.19 2qeqA1 THR 265 HB -0.01 0.09 -0.01 -0.04 4.32 4.36 2qeqA1 THR 265 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.01 2qeqA1 LEU 266 H 0.04 0.29 -0.11 -0.55 8.37 8.05 2qeqA1 LEU 266 HA 0.05 0.10 0.39 -0.75 4.35 4.13 2qeqA1 LEU 266 HB2 0.07 -0.00 0.04 -0.04 1.64 1.70 2qeqA1 LEU 266 HB3 0.05 0.10 0.15 -0.04 1.64 1.90 2qeqA1 LEU 266 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 2qeqA1 LEU 266 HD13 0.17 0.01 -0.03 -0.04 0.93 1.04 2qeqA1 LEU 266 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2qeqA1 THR 267 H 0.04 0.32 -0.18 -0.55 8.28 7.91 2qeqA1 THR 267 HA -0.07 0.11 0.32 -0.75 4.39 4.00 2qeqA1 THR 267 HB -0.04 0.03 -0.10 -0.04 4.32 4.17 2qeqA1 THR 267 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.13 2qeqA1 HIS 268 H 0.18 0.37 -0.22 -0.55 8.41 8.19 2qeqA1 HIS 268 HA -0.04 0.01 0.44 -0.75 4.63 4.29 2qeqA1 HIS 268 HB2 -0.03 0.11 0.20 -0.04 3.26 3.50 2qeqA1 HIS 268 HB3 -0.03 -0.00 0.02 -0.04 3.20 3.13 2qeqA1 HIS 268 HD2 -0.07 0.01 0.02 -0.04 6.97 6.88 2qeqA1 HIS 268 HE1 -0.05 -0.10 -0.04 -0.04 7.75 7.51 2qeqA1 ARG 269 H 0.06 0.43 -0.29 -0.55 8.46 8.12 2qeqA1 ARG 269 HA 0.06 0.02 0.63 -0.75 4.34 4.29 2qeqA1 ARG 269 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 2qeqA1 ARG 269 HB3 0.04 0.07 -0.06 -0.04 1.80 1.81 2qeqA1 ARG 269 HG2 0.04 -0.03 0.00 -0.04 1.67 1.65 2qeqA1 ARG 269 HG3 0.04 -0.09 -0.03 -0.04 1.67 1.54 2qeqA1 ARG 269 HD2 0.05 0.06 -0.04 -0.04 3.22 3.25 2qeqA1 ARG 269 HD3 0.08 0.05 0.02 -0.04 3.22 3.33 2qeqA1 LEU 270 H -0.04 0.32 -0.10 -0.55 8.37 8.01 2qeqA1 LEU 270 HA -0.09 0.07 0.40 -0.75 4.35 3.98 2qeqA1 LEU 270 HB2 -0.15 -0.01 0.16 -0.04 1.64 1.60 2qeqA1 LEU 270 HB3 -0.25 -0.03 0.00 -0.04 1.64 1.32 2qeqA1 LEU 270 HG -0.17 0.26 0.05 -0.04 1.64 1.74 2qeqA1 LEU 270 HD13 -0.45 -0.08 -0.17 -0.04 0.93 0.19 2qeqA1 LEU 270 HD23 -0.60 -0.00 -0.04 -0.04 0.89 0.20 2qeqA1 MET 271 H -0.05 0.49 -0.13 -0.55 8.47 8.23 2qeqA1 MET 271 HA -0.01 0.17 0.59 -0.75 4.52 4.51 2qeqA1 MET 271 HB2 -0.10 0.00 0.13 -0.04 2.15 2.14 2qeqA1 MET 271 HB3 -0.04 -0.10 -0.02 -0.04 2.03 1.83 2qeqA1 MET 271 HG2 0.06 0.12 -0.00 -0.04 2.63 2.77 2qeqA1 MET 271 HG3 -0.02 -0.02 -0.10 -0.04 2.56 2.39 2qeqA1 MET 271 HE3 -0.16 -0.02 -0.06 -0.04 2.10 1.82 2qeqA1 SER 272 H -0.01 0.23 -0.26 -0.55 8.46 7.87 2qeqA1 SER 272 HA -0.04 -0.02 0.49 -0.75 4.49 4.17 2qeqA1 SER 272 HB2 0.03 -0.13 0.14 -0.04 3.95 3.95 2qeqA1 SER 272 HB3 0.03 0.01 0.18 -0.04 3.93 4.11 2qeqA1 PRO 273 HA -0.08 0.21 0.31 -0.51 4.44 4.37 2qeqA1 PRO 273 HB2 -0.20 -0.04 0.07 -0.04 2.28 2.07 2qeqA1 PRO 273 HB3 -0.10 -0.00 0.09 -0.04 2.02 1.97 2qeqA1 PRO 273 HG2 -0.27 -0.04 0.04 -0.04 2.03 1.71 2qeqA1 PRO 273 HG3 -0.12 0.00 0.07 -0.04 2.03 1.94 2qeqA1 PRO 273 HD2 -0.50 0.05 0.12 -0.04 3.68 3.30 2qeqA1 PRO 273 HD3 -0.13 0.07 0.23 -0.04 3.65 3.79 2qeqA1 HIS 274 H -0.07 0.10 -0.62 -0.55 8.41 7.28 2qeqA1 HIS 274 HA 0.00 0.02 0.57 -0.75 4.63 4.47 2qeqA1 HIS 274 HB2 0.00 0.10 -0.01 -0.04 3.26 3.31 2qeqA1 HIS 274 HB3 0.00 -0.04 0.03 -0.04 3.20 3.15 2qeqA1 HIS 274 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 2qeqA1 HIS 274 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 2qeqA1 ARG 275 H 0.11 -0.02 0.10 -0.55 8.46 8.10 2qeqA1 ARG 275 HA 0.04 0.04 0.30 -0.75 4.34 3.97 2qeqA1 ARG 275 HB2 0.03 -0.06 -0.02 -0.04 1.90 1.81 2qeqA1 ARG 275 HB3 0.01 0.05 -0.09 -0.04 1.80 1.72 2qeqA1 ARG 275 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 2qeqA1 ARG 275 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 2qeqA1 ARG 275 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 2qeqA1 ARG 275 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2qeqA1 VAL 276 H 0.03 0.16 0.12 -0.55 8.24 8.00 2qeqA1 VAL 276 HA 0.04 0.17 0.70 -0.75 4.13 4.30 2qeqA1 VAL 276 HB 0.11 0.05 -0.08 -0.04 2.12 2.15 2qeqA1 VAL 276 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 2qeqA1 VAL 276 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.95 2qeqA1 PRO 277 HA -0.18 0.03 0.46 -0.51 4.44 4.24 2qeqA1 PRO 277 HB2 -1.44 -0.00 -0.11 -0.04 2.28 0.69 2qeqA1 PRO 277 HB3 -0.42 0.06 -0.04 -0.04 2.02 1.58 2qeqA1 PRO 277 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.95 2qeqA1 PRO 277 HG3 -0.09 0.03 -0.05 -0.04 2.03 1.89 2qeqA1 PRO 277 HD2 0.14 0.08 0.11 -0.04 3.68 3.97 2qeqA1 PRO 277 HD3 0.03 0.18 0.07 -0.04 3.65 3.88 2qeqA1 ASN 278 H -0.15 0.11 0.11 -0.55 8.53 8.06 2qeqA1 ASN 278 HA 0.02 0.12 0.64 -0.75 4.76 4.78 2qeqA1 ASN 278 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 2qeqA1 ASN 278 HB3 -0.05 -0.04 0.22 -0.04 2.79 2.88 2qeqA1 ASN 278 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 2qeqA1 ASN 278 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 2qeqA1 TYR 279 H 0.04 0.27 -0.00 -0.55 8.29 8.05 2qeqA1 TYR 279 HA -0.13 0.00 0.40 -0.75 4.56 4.08 2qeqA1 TYR 279 HB2 -0.73 -0.05 -0.04 -0.04 3.06 2.19 2qeqA1 TYR 279 HB3 -0.66 0.15 -0.00 -0.04 2.98 2.43 2qeqA1 TYR 279 HD2 -0.04 0.04 -0.40 -0.04 7.15 6.71 2qeqA1 TYR 279 HE2 0.01 0.04 -0.13 -0.04 6.85 6.73 2qeqA1 ASN 280 H -0.01 0.40 0.45 -0.55 8.53 8.82 2qeqA1 ASN 280 HA 0.02 0.32 0.95 -0.75 4.76 5.29 2qeqA1 ASN 280 HB2 -0.01 -0.12 0.13 -0.04 2.88 2.85 2qeqA1 ASN 280 HB3 -0.00 0.02 0.13 -0.04 2.79 2.89 2qeqA1 ASN 280 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2qeqA1 ASN 280 HD22 0.00 0.18 -0.02 -0.04 7.74 7.87 2qeqA1 LEU 281 H -0.09 0.57 0.21 -0.55 8.37 8.52 2qeqA1 LEU 281 HA -0.00 0.38 0.96 -0.75 4.35 4.93 2qeqA1 LEU 281 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.36 2qeqA1 LEU 281 HB3 -0.05 -0.08 -0.08 -0.04 1.64 1.38 2qeqA1 LEU 281 HG -0.00 0.04 -0.11 -0.04 1.64 1.52 2qeqA1 LEU 281 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2qeqA1 LEU 281 HD23 0.00 -0.01 -0.33 -0.04 0.89 0.50 2qeqA1 PHE 282 H 0.16 0.73 0.40 -0.55 8.34 9.07 2qeqA1 PHE 282 HA -0.07 0.18 0.99 -0.75 4.62 4.97 2qeqA1 PHE 282 HB2 -0.04 -0.01 0.13 -0.04 3.15 3.19 2qeqA1 PHE 282 HB3 0.00 -0.06 -0.03 -0.04 3.06 2.93 2qeqA1 PHE 282 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.09 2qeqA1 PHE 282 HE2 0.04 0.05 -0.15 -0.04 7.38 7.27 2qeqA1 PHE 282 HZ 0.35 0.05 -0.10 -0.04 7.32 7.57 2qeqA1 VAL 283 H 0.05 0.75 0.33 -0.55 8.24 8.82 2qeqA1 VAL 283 HA 0.11 0.30 1.14 -0.75 4.13 4.93 2qeqA1 VAL 283 HB 0.04 0.02 -0.00 -0.04 2.12 2.13 2qeqA1 VAL 283 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2qeqA1 VAL 283 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.79 2qeqA1 MET 284 H 0.22 0.70 0.37 -0.55 8.47 9.21 2qeqA1 MET 284 HA 0.11 0.19 1.03 -0.75 4.52 5.09 2qeqA1 MET 284 HB2 0.17 0.01 0.17 -0.04 2.15 2.46 2qeqA1 MET 284 HB3 -0.13 -0.03 -0.11 -0.04 2.03 1.72 2qeqA1 MET 284 HG2 -0.03 -0.00 -0.04 -0.04 2.63 2.51 2qeqA1 MET 284 HG3 0.08 0.02 -0.14 -0.04 2.56 2.47 2qeqA1 MET 284 HE3 -0.62 -0.01 -0.10 -0.04 2.10 1.33 2qeqA1 ASP 285 H 0.08 0.80 0.39 -0.55 8.40 9.12 2qeqA1 ASP 285 HA 0.04 0.12 1.01 -0.75 4.63 5.04 2qeqA1 ASP 285 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 2qeqA1 ASP 285 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 2qeqA1 GLU 286 H 0.05 0.12 0.12 -0.55 8.60 8.35 2qeqA1 GLU 286 HA 0.22 -0.02 0.44 -0.75 4.29 4.17 2qeqA1 GLU 286 HB2 -0.09 0.03 -0.03 -0.04 2.09 1.95 2qeqA1 GLU 286 HB3 0.03 -0.07 0.27 -0.04 1.99 2.17 2qeqA1 GLU 286 HG2 0.25 0.04 0.03 -0.04 2.34 2.62 2qeqA1 GLU 286 HG3 0.37 -0.02 0.08 -0.04 2.34 2.73 2qeqA1 ALA 287 H 0.05 0.56 0.04 -0.55 8.40 8.50 2qeqA1 ALA 287 HA -0.23 0.15 0.38 -0.75 4.34 3.88 2qeqA1 ALA 287 HB3 -0.47 0.01 -0.03 -0.04 1.41 0.89 2qeqA1 HIS 288 H 0.28 -0.02 -0.69 -0.55 8.41 7.43 2qeqA1 HIS 288 HA 0.02 0.25 0.71 -0.75 4.63 4.86 2qeqA1 HIS 288 HB2 0.03 0.13 0.03 -0.04 3.26 3.41 2qeqA1 HIS 288 HB3 0.04 -0.08 -0.17 -0.04 3.20 2.94 2qeqA1 HIS 288 HD2 -0.03 -0.00 -0.18 -0.04 6.97 6.72 2qeqA1 HIS 288 HE1 0.25 0.02 -0.02 -0.04 7.75 7.95 2qeqA1 PHE 289 H -0.01 0.26 -0.14 -0.55 8.34 7.89 2qeqA1 PHE 289 HA -0.40 -0.01 0.44 -0.75 4.62 3.90 2qeqA1 PHE 289 HB2 -0.14 0.22 0.18 -0.04 3.15 3.38 2qeqA1 PHE 289 HB3 -0.14 -0.17 0.01 -0.04 3.06 2.71 2qeqA1 PHE 289 HD2 -0.38 -0.07 0.02 -0.04 7.28 6.81 2qeqA1 PHE 289 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 2qeqA1 PHE 289 HZ -0.04 0.07 -0.00 -0.04 7.32 7.30 2qeqA1 THR 290 H -0.35 0.12 0.11 -0.55 8.28 7.62 2qeqA1 THR 290 HA -0.24 0.27 0.73 -0.75 4.39 4.40 2qeqA1 THR 290 HB -0.58 -0.04 0.15 -0.04 4.32 3.80 2qeqA1 THR 290 HG23 -0.09 0.06 -0.07 -0.04 1.22 1.09 2qeqA1 ASP 291 H -0.12 0.05 -0.40 -0.55 8.40 7.38 2qeqA1 ASP 291 HA -0.45 0.16 0.62 -0.75 4.63 4.21 2qeqA1 ASP 291 HB2 0.04 0.05 0.09 -0.04 2.71 2.85 2qeqA1 ASP 291 HB3 0.02 -0.12 0.03 -0.04 2.70 2.59 2qeqA1 PRO 292 HA -0.08 0.20 0.31 -0.51 4.44 4.36 2qeqA1 PRO 292 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 2qeqA1 PRO 292 HB3 0.03 0.05 -0.11 -0.04 2.02 1.95 2qeqA1 PRO 292 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 2qeqA1 PRO 292 HG3 0.12 0.03 0.13 -0.04 2.03 2.27 2qeqA1 PRO 292 HD2 -0.17 0.08 0.20 -0.04 3.68 3.75 2qeqA1 PRO 292 HD3 -0.68 0.18 0.28 -0.04 3.65 3.39 2qeqA1 ALA 293 H -0.03 0.10 -0.24 -0.55 8.40 7.69 2qeqA1 ALA 293 HA -0.01 0.17 0.33 -0.75 4.34 4.08 2qeqA1 ALA 293 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 2qeqA1 SER 294 H -0.04 0.14 -0.38 -0.55 8.46 7.63 2qeqA1 SER 294 HA -0.17 0.05 0.40 -0.75 4.49 4.01 2qeqA1 SER 294 HB2 -0.04 0.18 -0.07 -0.04 3.95 3.98 2qeqA1 SER 294 HB3 -0.13 0.07 0.02 -0.04 3.93 3.85 2qeqA1 ILE 295 H -0.12 0.45 -0.22 -0.55 8.25 7.82 2qeqA1 ILE 295 HA -0.13 0.11 0.53 -0.75 4.18 3.94 2qeqA1 ILE 295 HB -0.06 0.07 0.05 -0.04 1.89 1.91 2qeqA1 ILE 295 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.32 2qeqA1 ILE 295 HG13 -0.17 0.13 -0.18 -0.04 1.21 0.95 2qeqA1 ILE 295 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2qeqA1 ILE 295 HD13 -0.46 0.01 -0.25 -0.04 0.88 0.13 2qeqA1 ALA 296 H -0.10 0.47 -0.12 -0.55 8.40 8.10 2qeqA1 ALA 296 HA -0.16 0.06 0.38 -0.75 4.34 3.86 2qeqA1 ALA 296 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 2qeqA1 ALA 297 H -0.10 0.60 -0.12 -0.55 8.40 8.23 2qeqA1 ALA 297 HA -0.02 0.07 0.33 -0.75 4.34 3.97 2qeqA1 ALA 297 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 2qeqA1 ARG 298 H -0.18 0.40 -0.40 -0.55 8.46 7.72 2qeqA1 ARG 298 HA -0.13 0.01 0.38 -0.75 4.34 3.85 2qeqA1 ARG 298 HB2 -0.31 0.11 0.14 -0.04 1.90 1.80 2qeqA1 ARG 298 HB3 -0.17 0.11 0.12 -0.04 1.80 1.82 2qeqA1 ARG 298 HG2 -0.18 -0.08 -0.07 -0.04 1.67 1.30 2qeqA1 ARG 298 HG3 -0.38 -0.05 0.06 -0.04 1.67 1.25 2qeqA1 ARG 298 HD2 -0.33 -0.05 0.01 -0.04 3.22 2.81 2qeqA1 ARG 298 HD3 -0.63 0.00 0.04 -0.04 3.22 2.58 2qeqA1 GLY 299 H -0.14 0.34 -0.49 -0.55 8.43 7.60 2qeqA1 GLY 299 HA2 -0.01 -0.06 0.45 -0.51 4.01 3.89 2qeqA1 GLY 299 HA3 -0.10 0.08 0.23 -0.51 4.01 3.70 2qeqA1 TYR 300 H 0.06 0.54 -0.02 -0.55 8.29 8.31 2qeqA1 TYR 300 HA -0.05 0.04 0.39 -0.75 4.56 4.19 2qeqA1 TYR 300 HB2 -0.05 0.03 0.05 -0.04 3.06 3.05 2qeqA1 TYR 300 HB3 -0.14 0.05 0.13 -0.04 2.98 2.99 2qeqA1 TYR 300 HD2 -0.11 -0.02 -0.08 -0.04 7.15 6.89 2qeqA1 TYR 300 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 2qeqA1 ILE 301 H -0.17 0.52 -0.20 -0.55 8.25 7.86 2qeqA1 ILE 301 HA -0.77 0.05 0.24 -0.75 4.18 2.94 2qeqA1 ILE 301 HB -0.18 0.07 0.01 -0.04 1.89 1.75 2qeqA1 ILE 301 HG12 -1.82 -0.00 -0.06 -0.04 1.49 -0.43 2qeqA1 ILE 301 HG13 -0.43 0.09 0.03 -0.04 1.21 0.86 2qeqA1 ILE 301 HG23 -0.32 -0.01 -0.21 -0.04 0.93 0.34 2qeqA1 ILE 301 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.60 2qeqA1 SER 302 H -0.12 0.32 -0.47 -0.55 8.46 7.64 2qeqA1 SER 302 HA -0.09 -0.03 0.27 -0.75 4.49 3.87 2qeqA1 SER 302 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 2qeqA1 SER 302 HB3 0.05 0.17 0.11 -0.04 3.93 4.22 2qeqA1 THR 303 H -0.08 0.70 -0.13 -0.55 8.28 8.22 2qeqA1 THR 303 HA -0.02 -0.01 0.50 -0.75 4.39 4.11 2qeqA1 THR 303 HB -0.09 0.14 0.11 -0.04 4.32 4.44 2qeqA1 THR 303 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.09 2qeqA1 ARG 304 H -0.26 0.48 -0.24 -0.55 8.46 7.89 2qeqA1 ARG 304 HA -0.10 0.01 0.31 -0.75 4.34 3.81 2qeqA1 ARG 304 HB2 -0.37 0.08 0.03 -0.04 1.90 1.59 2qeqA1 ARG 304 HB3 -0.07 -0.01 -0.11 -0.04 1.80 1.57 2qeqA1 ARG 304 HG2 -0.14 -0.05 -0.04 -0.04 1.67 1.40 2qeqA1 ARG 304 HG3 -0.56 0.06 -0.05 -0.04 1.67 1.08 2qeqA1 ARG 304 HD2 -0.14 -0.00 -0.07 -0.04 3.22 2.97 2qeqA1 ARG 304 HD3 -0.40 -0.02 -0.12 -0.04 3.22 2.64 2qeqA1 VAL 305 H -0.11 0.48 -0.20 -0.55 8.24 7.86 2qeqA1 VAL 305 HA -0.03 0.27 0.60 -0.75 4.13 4.21 2qeqA1 VAL 305 HB -0.08 -0.00 0.02 -0.04 2.12 2.01 2qeqA1 VAL 305 HG13 -0.05 -0.01 -0.40 -0.04 0.97 0.47 2qeqA1 VAL 305 HG23 -0.08 0.06 -0.25 -0.04 0.95 0.65 2qeqA1 GLU 306 H -0.04 0.41 -0.14 -0.55 8.60 8.29 2qeqA1 GLU 306 HA -0.01 0.06 0.48 -0.75 4.29 4.07 2qeqA1 GLU 306 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 2qeqA1 GLU 306 HB3 -0.01 0.09 0.10 -0.04 1.99 2.14 2qeqA1 GLU 306 HG2 0.00 -0.00 0.08 -0.04 2.34 2.38 2qeqA1 GLU 306 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 2qeqA1 LEU 307 H -0.03 0.21 -0.50 -0.55 8.37 7.50 2qeqA1 LEU 307 HA -0.01 0.07 0.60 -0.75 4.35 4.26 2qeqA1 LEU 307 HB2 -0.03 0.22 0.10 -0.04 1.64 1.89 2qeqA1 LEU 307 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 2qeqA1 LEU 307 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 2qeqA1 LEU 307 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2qeqA1 LEU 307 HD23 0.00 -0.01 0.05 -0.04 0.89 0.90 2qeqA1 GLY 308 H -0.01 0.35 -0.45 -0.55 8.43 7.78 2qeqA1 GLY 308 HA2 -0.00 0.11 0.34 -0.51 4.01 3.94 2qeqA1 GLY 308 HA3 -0.00 0.04 0.63 -0.51 4.01 4.17 2qeqA1 GLU 309 H -0.00 0.13 -0.24 -0.55 8.60 7.94 2qeqA1 GLU 309 HA 0.02 0.01 0.35 -0.75 4.29 3.91 2qeqA1 GLU 309 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2qeqA1 GLU 309 HB3 0.04 0.01 -0.06 -0.04 1.99 1.95 2qeqA1 GLU 309 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2qeqA1 GLU 309 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 2qeqA1 ALA 310 H 0.02 0.23 -0.19 -0.55 8.40 7.92 2qeqA1 ALA 310 HA 0.05 0.15 0.72 -0.75 4.34 4.51 2qeqA1 ALA 310 HB3 0.18 0.03 -0.29 -0.04 1.41 1.30 2qeqA1 ALA 311 H 0.05 0.81 0.39 -0.55 8.40 9.11 2qeqA1 ALA 311 HA -0.00 0.24 0.85 -0.75 4.34 4.68 2qeqA1 ALA 311 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2qeqA1 ALA 312 H -0.06 0.43 0.33 -0.55 8.40 8.54 2qeqA1 ALA 312 HA 0.03 0.28 1.11 -0.75 4.34 5.01 2qeqA1 ALA 312 HB3 -0.22 -0.02 -0.08 -0.04 1.41 1.06 2qeqA1 ILE 313 H 0.02 0.70 0.45 -0.55 8.25 8.88 2qeqA1 ILE 313 HA -0.05 0.21 1.04 -0.75 4.18 4.62 2qeqA1 ILE 313 HB 0.04 -0.04 0.18 -0.04 1.89 2.03 2qeqA1 ILE 313 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.44 2qeqA1 ILE 313 HG13 -0.01 0.00 -0.26 -0.04 1.21 0.90 2qeqA1 ILE 313 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.70 2qeqA1 ILE 313 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 2qeqA1 PHE 314 H 0.04 0.94 0.35 -0.55 8.34 9.12 2qeqA1 PHE 314 HA -0.02 0.08 0.97 -0.75 4.62 4.90 2qeqA1 PHE 314 HB2 -0.02 0.08 0.13 -0.04 3.15 3.30 2qeqA1 PHE 314 HB3 -0.01 -0.05 -0.09 -0.04 3.06 2.87 2qeqA1 PHE 314 HD2 -0.11 0.01 -0.10 -0.04 7.28 7.04 2qeqA1 PHE 314 HE2 -0.74 -0.00 -0.07 -0.04 7.38 6.52 2qeqA1 PHE 314 HZ -0.42 0.08 -0.00 -0.04 7.32 6.94 2qeqA1 MET 315 H 0.11 0.72 0.33 -0.55 8.47 9.08 2qeqA1 MET 315 HA 0.07 0.21 1.05 -0.75 4.52 5.09 2qeqA1 MET 315 HB2 0.05 0.03 0.32 -0.04 2.15 2.51 2qeqA1 MET 315 HB3 0.04 -0.05 0.08 -0.04 2.03 2.06 2qeqA1 MET 315 HG2 0.04 0.02 -0.06 -0.04 2.63 2.59 2qeqA1 MET 315 HG3 0.07 0.04 -0.24 -0.04 2.56 2.39 2qeqA1 MET 315 HE3 0.01 -0.02 -0.05 -0.04 2.10 2.00 2qeqA1 THR 316 H 0.05 0.66 0.21 -0.55 8.28 8.64 2qeqA1 THR 316 HA 0.04 -0.06 0.40 -0.75 4.39 4.02 2qeqA1 THR 316 HB 0.11 -0.16 0.05 -0.04 4.32 4.27 2qeqA1 THR 316 HG23 0.08 0.04 -0.53 -0.04 1.22 0.77 2qeqA1 ALA 317 H -0.07 0.05 0.06 -0.55 8.40 7.89 2qeqA1 ALA 317 HA -0.00 0.26 0.36 -0.75 4.34 4.20 2qeqA1 ALA 317 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 2qeqA1 THR 318 H -0.11 -0.08 -0.29 -0.55 8.28 7.25 2qeqA1 THR 318 HA -0.01 0.29 0.82 -0.75 4.39 4.74 2qeqA1 THR 318 HB -0.03 -0.03 -0.01 -0.04 4.32 4.21 2qeqA1 THR 318 HG23 -0.07 0.02 -0.24 -0.04 1.22 0.89 2qeqA1 PRO 319 HA 0.12 0.06 0.11 -0.51 4.44 4.21 2qeqA1 PRO 319 HB2 0.14 0.10 -0.19 -0.04 2.28 2.28 2qeqA1 PRO 319 HB3 0.13 0.01 -0.12 -0.04 2.02 2.00 2qeqA1 PRO 319 HG2 0.06 -0.06 -0.01 -0.04 2.03 1.98 2qeqA1 PRO 319 HG3 0.07 0.07 -0.07 -0.04 2.03 2.06 2qeqA1 PRO 319 HD2 0.03 0.17 0.06 -0.04 3.68 3.90 2qeqA1 PRO 319 HD3 0.04 0.22 -0.39 -0.04 3.65 3.48 2qeqA1 PRO 320 HA 0.13 0.00 0.24 -0.51 4.44 4.30 2qeqA1 PRO 320 HB2 0.23 -0.03 0.01 -0.04 2.28 2.45 2qeqA1 PRO 320 HB3 0.20 0.01 0.00 -0.04 2.02 2.20 2qeqA1 PRO 320 HG2 0.23 0.03 0.05 -0.04 2.03 2.30 2qeqA1 PRO 320 HG3 0.12 0.11 0.11 -0.04 2.03 2.32 2qeqA1 PRO 320 HD2 0.24 0.06 0.04 -0.04 3.68 3.98 2qeqA1 PRO 320 HD3 0.11 0.08 -0.02 -0.04 3.65 3.79 2qeqA1 GLY 321 H 0.06 0.14 0.03 -0.55 8.43 8.11 2qeqA1 GLY 321 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2qeqA1 GLY 321 HA3 0.00 0.18 0.75 -0.51 4.01 4.44 2qeqA1 THR 322 H 0.04 0.67 -0.06 -0.55 8.28 8.38 2qeqA1 THR 322 HA 0.01 0.03 0.39 -0.75 4.39 4.07 2qeqA1 THR 322 HB 0.01 -0.09 0.00 -0.04 4.32 4.20 2qeqA1 THR 322 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 2qeqA1 SER 323 H 0.01 0.16 0.08 -0.55 8.46 8.16 2qeqA1 SER 323 HA -0.00 0.05 0.63 -0.75 4.49 4.42 2qeqA1 SER 323 HB2 0.00 -0.10 0.17 -0.04 3.95 3.99 2qeqA1 SER 323 HB3 0.01 0.10 -0.10 -0.04 3.93 3.90 2qeqA1 ASP 324 H -0.01 0.19 -0.15 -0.55 8.40 7.87 2qeqA1 ASP 324 HA 0.01 0.19 0.71 -0.75 4.63 4.78 2qeqA1 ASP 324 HB2 0.01 -0.00 -0.00 -0.04 2.71 2.68 2qeqA1 ASP 324 HB3 -0.00 0.01 0.07 -0.04 2.70 2.75 2qeqA1 PRO 325 HA -0.24 0.17 0.25 -0.51 4.44 4.11 2qeqA1 PRO 325 HB2 -0.77 0.07 -0.06 -0.04 2.28 1.48 2qeqA1 PRO 325 HB3 -0.25 -0.10 0.06 -0.04 2.02 1.69 2qeqA1 PRO 325 HG2 -0.07 0.08 -0.01 -0.04 2.03 1.98 2qeqA1 PRO 325 HG3 -0.06 0.01 0.05 -0.04 2.03 1.98 2qeqA1 PRO 325 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 2qeqA1 PRO 325 HD3 -0.03 0.26 0.18 -0.04 3.65 4.02 2qeqA1 PHE 326 H 0.03 0.04 -0.47 -0.55 8.34 7.39 2qeqA1 PHE 326 HA -0.14 0.27 0.85 -0.75 4.62 4.84 2qeqA1 PHE 326 HB2 -0.06 -0.08 0.10 -0.04 3.15 3.08 2qeqA1 PHE 326 HB3 -0.07 0.08 0.02 -0.04 3.06 3.05 2qeqA1 PHE 326 HD2 -0.09 0.02 -0.06 -0.04 7.28 7.11 2qeqA1 PHE 326 HE2 -0.07 -0.02 -0.07 -0.04 7.38 7.18 2qeqA1 PHE 326 HZ -0.47 -0.02 -0.09 -0.04 7.32 6.70 2qeqA1 PRO 327 HA 0.01 0.02 0.57 -0.51 4.44 4.53 2qeqA1 PRO 327 HB2 -0.02 0.17 0.05 -0.04 2.28 2.45 2qeqA1 PRO 327 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.96 2qeqA1 PRO 327 HG2 -0.06 0.10 -0.08 -0.04 2.03 1.94 2qeqA1 PRO 327 HG3 -0.08 -0.04 -0.06 -0.04 2.03 1.81 2qeqA1 PRO 327 HD2 -0.12 0.11 0.08 -0.04 3.68 3.71 2qeqA1 PRO 327 HD3 -0.15 0.14 -0.31 -0.04 3.65 3.29 2qeqA1 GLU 328 H -0.02 0.02 0.16 -0.55 8.60 8.22 2qeqA1 GLU 328 HA -0.05 0.11 0.61 -0.75 4.29 4.20 2qeqA1 GLU 328 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 2qeqA1 GLU 328 HB3 -0.11 0.06 0.07 -0.04 1.99 1.97 2qeqA1 GLU 328 HG2 -0.03 0.04 0.05 -0.04 2.34 2.35 2qeqA1 GLU 328 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 2qeqA1 SER 329 H -0.12 0.27 0.16 -0.55 8.46 8.23 2qeqA1 SER 329 HA -0.28 0.06 0.61 -0.75 4.49 4.12 2qeqA1 SER 329 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 2qeqA1 SER 329 HB3 -0.05 0.04 -0.17 -0.04 3.93 3.72 2qeqA1 ASN 330 H -0.04 0.16 0.13 -0.55 8.53 8.24 2qeqA1 ASN 330 HA -0.05 -0.01 0.39 -0.75 4.76 4.34 2qeqA1 ASN 330 HB2 0.03 -0.14 0.05 -0.04 2.88 2.77 2qeqA1 ASN 330 HB3 0.03 -0.06 -0.04 -0.04 2.79 2.68 2qeqA1 ASN 330 HD21 0.11 -0.01 0.17 -0.04 7.03 7.26 2qeqA1 ASN 330 HD22 0.06 0.30 0.19 -0.04 7.74 8.26 2qeqA1 ALA 331 H 0.00 0.20 -0.18 -0.55 8.40 7.87 2qeqA1 ALA 331 HA 0.00 0.12 0.52 -0.75 4.34 4.23 2qeqA1 ALA 331 HB3 0.02 -0.05 -0.18 -0.04 1.41 1.15 2qeqA1 PRO 332 HA -0.00 0.04 0.57 -0.51 4.44 4.53 2qeqA1 PRO 332 HB2 0.01 0.11 0.04 -0.04 2.28 2.40 2qeqA1 PRO 332 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 2qeqA1 PRO 332 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2qeqA1 PRO 332 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2qeqA1 PRO 332 HD2 0.01 0.08 0.26 -0.04 3.68 3.98 2qeqA1 PRO 332 HD3 -0.00 0.13 0.23 -0.04 3.65 3.96 2qeqA1 ILE 333 H 0.01 0.16 0.16 -0.55 8.25 8.03 2qeqA1 ILE 333 HA 0.05 0.23 0.72 -0.75 4.18 4.43 2qeqA1 ILE 333 HB 0.04 -0.03 -0.01 -0.04 1.89 1.85 2qeqA1 ILE 333 HG12 0.04 -0.10 -0.34 -0.04 1.49 1.04 2qeqA1 ILE 333 HG13 0.02 0.11 -0.44 -0.04 1.21 0.86 2qeqA1 ILE 333 HG23 0.10 -0.03 -0.36 -0.04 0.93 0.59 2qeqA1 ILE 333 HD13 -0.02 0.04 -0.15 -0.04 0.88 0.71 2qeqA1 SER 334 H 0.07 0.51 0.23 -0.55 8.46 8.72 2qeqA1 SER 334 HA 0.03 0.08 0.78 -0.75 4.49 4.64 2qeqA1 SER 334 HB2 0.03 0.09 0.04 -0.04 3.95 4.07 2qeqA1 SER 334 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 2qeqA1 ASP 335 H 0.05 0.19 0.17 -0.55 8.40 8.26 2qeqA1 ASP 335 HA 0.32 0.25 0.81 -0.75 4.63 5.25 2qeqA1 ASP 335 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 2qeqA1 ASP 335 HB3 0.36 -0.02 -0.02 -0.04 2.70 2.98 2qeqA1 LEU 336 H 0.14 0.73 0.35 -0.55 8.37 9.05 2qeqA1 LEU 336 HA -0.07 0.14 0.97 -0.75 4.35 4.63 2qeqA1 LEU 336 HB2 -0.24 -0.04 0.07 -0.04 1.64 1.38 2qeqA1 LEU 336 HB3 -0.23 -0.00 -0.08 -0.04 1.64 1.29 2qeqA1 LEU 336 HG -0.03 -0.07 -0.76 -0.04 1.64 0.73 2qeqA1 LEU 336 HD13 -0.12 0.00 -0.16 -0.04 0.93 0.62 2qeqA1 LEU 336 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.64 2qeqA1 GLN 337 H -0.23 0.15 0.12 -0.55 8.47 7.96 2qeqA1 GLN 337 HA -0.99 0.40 1.00 -0.75 4.36 4.02 2qeqA1 GLN 337 HB2 -0.73 -0.02 0.10 -0.04 2.15 1.46 2qeqA1 GLN 337 HB3 -0.25 -0.05 0.20 -0.04 2.02 1.87 2qeqA1 GLN 337 HG2 -0.25 -0.07 -0.13 -0.04 2.40 1.91 2qeqA1 GLN 337 HG3 -0.51 0.24 0.11 -0.04 2.39 2.19 2qeqA1 GLN 337 HE21 0.10 -0.03 -0.03 -0.04 6.97 6.97 2qeqA1 GLN 337 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2qeqA1 THR 338 H -0.41 0.44 0.22 -0.55 8.28 7.98 2qeqA1 THR 338 HA -0.21 0.11 0.50 -0.75 4.39 4.03 2qeqA1 THR 338 HB -0.28 -0.13 0.14 -0.04 4.32 4.01 2qeqA1 THR 338 HG23 -0.39 -0.01 -0.17 -0.04 1.22 0.62 2qeqA1 GLU 339 H -0.02 0.07 0.11 -0.55 8.60 8.22 2qeqA1 GLU 339 HA 0.03 0.07 0.47 -0.75 4.29 4.11 2qeqA1 GLU 339 HB2 0.16 -0.05 0.11 -0.04 2.09 2.27 2qeqA1 GLU 339 HB3 0.20 0.04 -0.06 -0.04 1.99 2.12 2qeqA1 GLU 339 HG2 0.03 0.04 -0.00 -0.04 2.34 2.36 2qeqA1 GLU 339 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2qeqA1 ILE 340 H 0.07 0.19 0.14 -0.55 8.25 8.10 2qeqA1 ILE 340 HA 0.09 0.19 0.88 -0.75 4.18 4.59 2qeqA1 ILE 340 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 2qeqA1 ILE 340 HG12 0.09 -0.01 -0.20 -0.04 1.49 1.32 2qeqA1 ILE 340 HG13 0.09 -0.01 -0.75 -0.04 1.21 0.50 2qeqA1 ILE 340 HG23 0.19 0.02 -0.20 -0.04 0.93 0.90 2qeqA1 ILE 340 HD13 -0.05 -0.01 -0.37 -0.04 0.88 0.40 2qeqA1 PRO 341 HA -0.21 -0.04 0.37 -0.51 4.44 4.05 2qeqA1 PRO 341 HB2 -0.28 0.29 -0.02 -0.04 2.28 2.23 2qeqA1 PRO 341 HB3 -0.97 -0.01 0.01 -0.04 2.02 1.02 2qeqA1 PRO 341 HG2 -0.24 0.05 0.04 -0.04 2.03 1.83 2qeqA1 PRO 341 HG3 -1.78 0.04 0.02 -0.04 2.03 0.26 2qeqA1 PRO 341 HD2 -0.24 0.10 0.18 -0.04 3.68 3.68 2qeqA1 PRO 341 HD3 -0.81 0.13 0.13 -0.04 3.65 3.06 2qeqA1 ASP 342 H -0.02 0.07 0.21 -0.55 8.40 8.11 2qeqA1 ASP 342 HA 0.01 0.17 0.70 -0.75 4.63 4.76 2qeqA1 ASP 342 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 2qeqA1 ASP 342 HB3 0.01 -0.04 0.13 -0.04 2.70 2.77 2qeqA1 ARG 343 H 0.02 0.09 0.00 -0.55 8.46 8.02 2qeqA1 ARG 343 HA -0.01 0.12 0.69 -0.75 4.34 4.38 2qeqA1 ARG 343 HB2 0.02 -0.14 0.16 -0.04 1.90 1.90 2qeqA1 ARG 343 HB3 0.01 0.03 -0.08 -0.04 1.80 1.72 2qeqA1 ARG 343 HG2 0.03 -0.15 -0.03 -0.04 1.67 1.48 2qeqA1 ARG 343 HG3 0.07 0.30 -0.09 -0.04 1.67 1.91 2qeqA1 ARG 343 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2qeqA1 ARG 343 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 2qeqA1 ALA 344 H 0.02 0.04 0.05 -0.55 8.40 7.97 2qeqA1 ALA 344 HA 0.04 0.15 0.39 -0.75 4.34 4.16 2qeqA1 ALA 344 HB3 -0.12 0.01 0.03 -0.04 1.41 1.28 2qeqA1 TRP 345 H -0.42 0.29 0.08 -0.55 7.97 7.38 2qeqA1 TRP 345 HA 0.01 0.01 0.51 -0.75 4.62 4.40 2qeqA1 TRP 345 HB2 0.14 0.01 -0.07 -0.04 3.23 3.26 2qeqA1 TRP 345 HB3 -0.09 0.09 -0.23 -0.04 3.23 2.96 2qeqA1 TRP 345 HD1 0.12 0.07 -0.40 -0.04 7.22 6.97 2qeqA1 TRP 345 HE1 -0.04 0.01 -0.12 -0.04 10.20 10.01 2qeqA1 TRP 345 HE3 -0.15 0.10 -0.14 -0.04 7.59 7.36 2qeqA1 TRP 345 HZ2 -0.05 0.01 -0.09 -0.04 7.44 7.26 2qeqA1 TRP 345 HZ3 -0.28 -0.01 -0.08 -0.04 7.13 6.72 2qeqA1 TRP 345 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 2qeqA1 ASN 346 H 0.13 0.10 0.11 -0.55 8.53 8.32 2qeqA1 ASN 346 HA -0.10 0.15 0.60 -0.75 4.76 4.66 2qeqA1 ASN 346 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 2qeqA1 ASN 346 HB3 0.05 -0.04 0.13 -0.04 2.79 2.90 2qeqA1 ASN 346 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 2qeqA1 ASN 346 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 2qeqA1 SER 347 H 0.20 0.16 0.12 -0.55 8.46 8.39 2qeqA1 SER 347 HA 0.19 0.20 0.53 -0.75 4.49 4.66 2qeqA1 SER 347 HB2 0.08 -0.07 0.07 -0.04 3.95 3.99 2qeqA1 SER 347 HB3 0.06 0.13 -0.14 -0.04 3.93 3.95 2qeqA1 GLY 348 H 0.12 0.09 0.07 -0.55 8.43 8.16 2qeqA1 GLY 348 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.85 2qeqA1 GLY 348 HA3 -0.07 0.21 0.75 -0.51 4.01 4.39 2qeqA1 TYR 349 H -0.31 0.15 0.12 -0.55 8.29 7.70 2qeqA1 TYR 349 HA -0.21 0.04 0.34 -0.75 4.56 3.97 2qeqA1 TYR 349 HB2 -0.83 0.23 0.22 -0.04 3.06 2.64 2qeqA1 TYR 349 HB3 -1.06 -0.00 0.19 -0.04 2.98 2.06 2qeqA1 TYR 349 HD2 -0.09 0.16 -0.28 -0.04 7.15 6.90 2qeqA1 TYR 349 HE2 0.02 0.01 -0.19 -0.04 6.85 6.64 2qeqA1 GLU 350 H 0.07 0.04 -0.16 -0.55 8.60 8.00 2qeqA1 GLU 350 HA 0.10 0.17 0.23 -0.75 4.29 4.04 2qeqA1 GLU 350 HB2 0.12 -0.01 0.01 -0.04 2.09 2.18 2qeqA1 GLU 350 HB3 0.10 0.09 0.05 -0.04 1.99 2.19 2qeqA1 GLU 350 HG2 0.09 0.10 0.02 -0.04 2.34 2.51 2qeqA1 GLU 350 HG3 0.08 -0.21 0.02 -0.04 2.34 2.19 2qeqA1 TRP 351 H 0.16 -0.04 -0.57 -0.55 7.97 6.97 2qeqA1 TRP 351 HA 0.08 0.10 0.41 -0.75 4.62 4.46 2qeqA1 TRP 351 HB2 -0.01 0.08 -0.07 -0.04 3.23 3.20 2qeqA1 TRP 351 HB3 0.00 -0.02 -0.00 -0.04 3.23 3.17 2qeqA1 TRP 351 HD1 -0.04 -0.11 -0.01 -0.04 7.22 7.02 2qeqA1 TRP 351 HE1 -0.01 0.00 0.05 -0.04 10.20 10.21 2qeqA1 TRP 351 HE3 -0.14 0.03 -0.34 -0.04 7.59 7.10 2qeqA1 TRP 351 HZ2 -0.10 0.30 -0.00 -0.04 7.44 7.59 2qeqA1 TRP 351 HZ3 -0.33 0.01 -0.11 -0.04 7.13 6.66 2qeqA1 TRP 351 HH2 -0.37 0.02 -0.10 -0.04 7.19 6.70 2qeqA1 ILE 352 H -0.97 0.32 -0.16 -0.55 8.25 6.88 2qeqA1 ILE 352 HA -0.32 0.03 0.27 -0.75 4.18 3.41 2qeqA1 ILE 352 HB -0.32 0.12 0.11 -0.04 1.89 1.76 2qeqA1 ILE 352 HG12 -1.59 -0.00 -0.00 -0.04 1.49 -0.14 2qeqA1 ILE 352 HG13 -2.86 -0.13 0.06 -0.04 1.21 -1.77 2qeqA1 ILE 352 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 2qeqA1 ILE 352 HD13 -1.14 0.01 0.03 -0.04 0.88 -0.26 2qeqA1 THR 353 H 0.08 0.08 -0.28 -0.55 8.28 7.61 2qeqA1 THR 353 HA 0.28 0.20 0.51 -0.75 4.39 4.63 2qeqA1 THR 353 HB 0.13 0.08 -0.04 -0.04 4.32 4.45 2qeqA1 THR 353 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.25 2qeqA1 GLU 354 H 0.16 0.24 -0.05 -0.55 8.60 8.40 2qeqA1 GLU 354 HA 0.11 0.03 0.40 -0.75 4.29 4.08 2qeqA1 GLU 354 HB2 0.13 0.19 0.18 -0.04 2.09 2.55 2qeqA1 GLU 354 HB3 0.17 -0.05 -0.01 -0.04 1.99 2.06 2qeqA1 GLU 354 HG2 0.10 -0.08 -0.03 -0.04 2.34 2.29 2qeqA1 GLU 354 HG3 0.09 0.00 0.03 -0.04 2.34 2.42 2qeqA1 TYR 355 H 0.31 0.21 -0.43 -0.55 8.29 7.83 2qeqA1 TYR 355 HA 0.09 -0.09 0.39 -0.75 4.56 4.19 2qeqA1 TYR 355 HB2 0.16 0.03 0.03 -0.04 3.06 3.23 2qeqA1 TYR 355 HB3 0.14 0.16 -0.09 -0.04 2.98 3.15 2qeqA1 TYR 355 HD2 0.05 -0.01 -0.24 -0.04 7.15 6.91 2qeqA1 TYR 355 HE2 0.01 -0.05 -0.21 -0.04 6.85 6.55 2qeqA1 ILE 356 H -0.40 0.07 0.18 -0.55 8.25 7.54 2qeqA1 ILE 356 HA -0.08 0.28 0.98 -0.75 4.18 4.60 2qeqA1 ILE 356 HB -0.09 0.04 0.07 -0.04 1.89 1.87 2qeqA1 ILE 356 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.35 2qeqA1 ILE 356 HG13 -0.08 -0.06 0.07 -0.04 1.21 1.10 2qeqA1 ILE 356 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.60 2qeqA1 ILE 356 HD13 -0.00 0.04 0.07 -0.04 0.88 0.95 2qeqA1 GLY 357 H -0.09 0.24 0.20 -0.55 8.43 8.24 2qeqA1 GLY 357 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 2qeqA1 GLY 357 HA3 -0.14 0.15 0.83 -0.51 4.01 4.34 2qeqA1 LYS 358 H 0.02 0.06 0.22 -0.55 8.42 8.17 2qeqA1 LYS 358 HA -0.01 0.45 1.10 -0.75 4.32 5.10 2qeqA1 LYS 358 HB2 -0.12 -0.13 0.18 -0.04 1.87 1.76 2qeqA1 LYS 358 HB3 -0.11 0.02 0.06 -0.04 1.79 1.72 2qeqA1 LYS 358 HG2 -1.06 0.28 0.10 -0.04 1.46 0.74 2qeqA1 LYS 358 HG3 -0.41 -0.14 -0.14 -0.04 1.46 0.73 2qeqA1 LYS 358 HD2 -0.43 -0.04 0.03 -0.04 1.69 1.21 2qeqA1 LYS 358 HD3 -1.67 0.04 0.03 -0.04 1.68 0.05 2qeqA1 LYS 358 HE2 -0.51 -0.05 0.03 -0.04 2.99 2.43 2qeqA1 LYS 358 HE3 -0.44 -0.08 0.02 -0.04 2.99 2.46 2qeqA1 THR 359 H 0.25 0.47 0.30 -0.55 8.28 8.76 2qeqA1 THR 359 HA 0.02 0.19 1.11 -0.75 4.39 4.95 2qeqA1 THR 359 HB -1.13 0.03 0.09 -0.04 4.32 3.28 2qeqA1 THR 359 HG23 -0.12 -0.03 -0.29 -0.04 1.22 0.75 2qeqA1 VAL 360 H 0.06 0.62 0.42 -0.55 8.24 8.79 2qeqA1 VAL 360 HA -0.02 0.21 1.15 -0.75 4.13 4.71 2qeqA1 VAL 360 HB 0.04 -0.02 0.18 -0.04 2.12 2.28 2qeqA1 VAL 360 HG13 -0.43 -0.01 -0.11 -0.04 0.97 0.38 2qeqA1 VAL 360 HG23 0.08 0.00 -0.08 -0.04 0.95 0.91 2qeqA1 TRP 361 H 0.16 0.94 0.42 -0.55 7.97 8.94 2qeqA1 TRP 361 HA 0.05 0.32 1.08 -0.75 4.62 5.31 2qeqA1 TRP 361 HB2 0.21 -0.02 -0.02 -0.04 3.23 3.37 2qeqA1 TRP 361 HB3 0.05 -0.09 0.15 -0.04 3.23 3.30 2qeqA1 TRP 361 HD1 0.07 0.15 -0.28 -0.04 7.22 7.11 2qeqA1 TRP 361 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.06 2qeqA1 TRP 361 HE3 0.20 -0.00 -0.12 -0.04 7.59 7.63 2qeqA1 TRP 361 HZ2 -0.29 0.09 -0.04 -0.04 7.44 7.16 2qeqA1 TRP 361 HZ3 -0.00 0.02 -0.10 -0.04 7.13 7.01 2qeqA1 TRP 361 HH2 -0.89 -0.01 -0.05 -0.04 7.19 6.20 2qeqA1 PHE 362 H 0.46 0.62 0.35 -0.55 8.34 9.22 2qeqA1 PHE 362 HA 0.15 0.19 0.94 -0.75 4.62 5.15 2qeqA1 PHE 362 HB2 0.16 -0.11 0.25 -0.04 3.15 3.41 2qeqA1 PHE 362 HB3 0.11 0.08 0.02 -0.04 3.06 3.23 2qeqA1 PHE 362 HD2 0.11 0.07 -0.14 -0.04 7.28 7.27 2qeqA1 PHE 362 HE2 0.08 -0.00 -0.11 -0.04 7.38 7.30 2qeqA1 PHE 362 HZ 0.07 0.05 -0.03 -0.04 7.32 7.36 2qeqA1 VAL 363 H 0.15 0.60 0.31 -0.55 8.24 8.74 2qeqA1 VAL 363 HA 0.14 0.19 0.78 -0.75 4.13 4.49 2qeqA1 VAL 363 HB -0.11 -0.05 -0.06 -0.04 2.12 1.86 2qeqA1 VAL 363 HG13 -0.44 0.03 -0.25 -0.04 0.97 0.27 2qeqA1 VAL 363 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 2qeqA1 PRO 364 HA 0.05 0.17 0.01 -0.51 4.44 4.16 2qeqA1 PRO 364 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 2qeqA1 PRO 364 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2qeqA1 PRO 364 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 2qeqA1 PRO 364 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 2qeqA1 PRO 364 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 2qeqA1 PRO 364 HD3 0.08 0.19 0.25 -0.04 3.65 4.13 2qeqA1 SER 365 H -0.01 0.19 -0.15 -0.55 8.46 7.94 2qeqA1 SER 365 HA -0.00 0.20 0.80 -0.75 4.49 4.74 2qeqA1 SER 365 HB2 -0.01 -0.07 0.17 -0.04 3.95 4.00 2qeqA1 SER 365 HB3 -0.01 0.17 -0.15 -0.04 3.93 3.91 2qeqA1 VAL 366 H -0.02 0.21 0.20 -0.55 8.24 8.08 2qeqA1 VAL 366 HA -0.04 0.16 0.51 -0.75 4.13 4.00 2qeqA1 VAL 366 HB -0.02 0.05 0.16 -0.04 2.12 2.26 2qeqA1 VAL 366 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2qeqA1 VAL 366 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 2qeqA1 LYS 367 H -0.02 0.09 -0.05 -0.55 8.42 7.88 2qeqA1 LYS 367 HA -0.04 0.14 0.57 -0.75 4.32 4.23 2qeqA1 LYS 367 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 2qeqA1 LYS 367 HB3 -0.01 0.00 0.12 -0.04 1.79 1.87 2qeqA1 LYS 367 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 2qeqA1 LYS 367 HG3 -0.02 0.05 -0.40 -0.04 1.46 1.04 2qeqA1 LYS 367 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2qeqA1 LYS 367 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2qeqA1 LYS 367 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2qeqA1 LYS 367 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2qeqA1 MET 368 H -0.04 0.03 -0.17 -0.55 8.47 7.74 2qeqA1 MET 368 HA -0.06 0.08 0.54 -0.75 4.52 4.32 2qeqA1 MET 368 HB2 -0.06 -0.10 0.05 -0.04 2.15 2.01 2qeqA1 MET 368 HB3 -0.08 0.25 0.11 -0.04 2.03 2.28 2qeqA1 MET 368 HG2 -0.03 0.07 0.09 -0.04 2.63 2.72 2qeqA1 MET 368 HG3 -0.02 -0.15 0.04 -0.04 2.56 2.39 2qeqA1 MET 368 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2qeqA1 GLY 369 H -0.09 0.16 -0.55 -0.55 8.43 7.41 2qeqA1 GLY 369 HA2 -0.21 0.07 0.37 -0.51 4.01 3.74 2qeqA1 GLY 369 HA3 -0.12 0.10 0.21 -0.51 4.01 3.69 2qeqA1 ASN 370 H -0.09 0.35 -0.09 -0.55 8.53 8.15 2qeqA1 ASN 370 HA -0.10 0.00 0.31 -0.75 4.76 4.21 2qeqA1 ASN 370 HB2 -0.07 0.14 0.15 -0.04 2.88 3.06 2qeqA1 ASN 370 HB3 -0.08 -0.02 0.01 -0.04 2.79 2.67 2qeqA1 ASN 370 HD21 -0.07 -0.02 0.05 -0.04 7.03 6.94 2qeqA1 ASN 370 HD22 -0.08 -0.03 0.06 -0.04 7.74 7.65 2qeqA1 GLU 371 H -0.10 0.30 -0.29 -0.55 8.60 7.97 2qeqA1 GLU 371 HA -0.10 0.01 0.35 -0.75 4.29 3.79 2qeqA1 GLU 371 HB2 -0.08 0.12 0.16 -0.04 2.09 2.25 2qeqA1 GLU 371 HB3 -0.07 -0.11 -0.00 -0.04 1.99 1.76 2qeqA1 GLU 371 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 2qeqA1 GLU 371 HG3 -0.05 0.07 0.06 -0.04 2.34 2.38 2qeqA1 ILE 372 H -0.17 0.52 -0.11 -0.55 8.25 7.94 2qeqA1 ILE 372 HA -0.11 -0.02 0.19 -0.75 4.18 3.49 2qeqA1 ILE 372 HB -0.43 0.13 0.12 -0.04 1.89 1.67 2qeqA1 ILE 372 HG12 -0.24 0.03 -0.18 -0.04 1.49 1.05 2qeqA1 ILE 372 HG13 -0.15 -0.16 -0.23 -0.04 1.21 0.63 2qeqA1 ILE 372 HG23 -1.10 -0.02 -0.20 -0.04 0.93 -0.43 2qeqA1 ILE 372 HD13 -0.46 0.01 -0.21 -0.04 0.88 0.18 2qeqA1 ALA 373 H -0.21 0.74 -0.28 -0.55 8.40 8.10 2qeqA1 ALA 373 HA -0.18 -0.01 0.26 -0.75 4.34 3.66 2qeqA1 ALA 373 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.22 2qeqA1 LEU 374 H -0.13 0.68 0.08 -0.55 8.37 8.45 2qeqA1 LEU 374 HA -0.11 -0.03 0.43 -0.75 4.35 3.89 2qeqA1 LEU 374 HB2 -0.13 0.11 0.19 -0.04 1.64 1.77 2qeqA1 LEU 374 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 2qeqA1 LEU 374 HG -0.09 0.11 0.08 -0.04 1.64 1.70 2qeqA1 LEU 374 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.76 2qeqA1 LEU 374 HD23 -0.07 -0.02 0.04 -0.04 0.89 0.80 2qeqA1 CYS 375 H -0.23 0.73 -0.19 -0.55 8.50 8.26 2qeqA1 CYS 375 HA -0.35 -0.05 0.37 -0.75 4.58 3.80 2qeqA1 CYS 375 HB2 -0.37 -0.00 0.06 -0.04 2.97 2.62 2qeqA1 CYS 375 HB3 -0.64 0.22 0.10 -0.04 2.97 2.62 2qeqA1 LEU 376 H -0.28 0.56 -0.13 -0.55 8.37 7.97 2qeqA1 LEU 376 HA -0.25 0.03 0.39 -0.75 4.35 3.76 2qeqA1 LEU 376 HB2 -0.22 0.13 0.11 -0.04 1.64 1.62 2qeqA1 LEU 376 HB3 -0.29 -0.07 -0.09 -0.04 1.64 1.16 2qeqA1 LEU 376 HG -0.10 0.07 -0.03 -0.04 1.64 1.54 2qeqA1 LEU 376 HD13 -0.36 -0.03 -0.17 -0.04 0.93 0.33 2qeqA1 LEU 376 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 2qeqA1 GLN 377 H -0.14 0.56 -0.01 -0.55 8.47 8.33 2qeqA1 GLN 377 HA -0.04 0.24 0.56 -0.75 4.36 4.37 2qeqA1 GLN 377 HB2 -0.09 0.11 0.22 -0.04 2.15 2.34 2qeqA1 GLN 377 HB3 -0.05 -0.07 0.07 -0.04 2.02 1.93 2qeqA1 GLN 377 HG2 -0.03 0.01 0.12 -0.04 2.40 2.46 2qeqA1 GLN 377 HG3 -0.08 0.15 -0.04 -0.04 2.39 2.39 2qeqA1 GLN 377 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 2qeqA1 GLN 377 HE22 -0.02 0.01 0.07 -0.04 7.69 7.71 2qeqA1 ARG 378 H -0.15 0.60 -0.12 -0.55 8.46 8.24 2qeqA1 ARG 378 HA -0.08 -0.00 0.45 -0.75 4.34 3.96 2qeqA1 ARG 378 HB2 -0.13 -0.02 0.11 -0.04 1.90 1.81 2qeqA1 ARG 378 HB3 -0.19 0.19 0.10 -0.04 1.80 1.87 2qeqA1 ARG 378 HG2 -0.09 0.00 0.10 -0.04 1.67 1.64 2qeqA1 ARG 378 HG3 -0.09 -0.07 0.05 -0.04 1.67 1.51 2qeqA1 ARG 378 HD2 -0.17 0.10 -0.07 -0.04 3.22 3.04 2qeqA1 ARG 378 HD3 -0.10 -0.05 -0.01 -0.04 3.22 3.01 2qeqA1 ALA 379 H -0.14 0.31 -0.43 -0.55 8.40 7.59 2qeqA1 ALA 379 HA -0.07 0.04 0.62 -0.75 4.34 4.19 2qeqA1 ALA 379 HB3 -0.09 0.02 0.11 -0.04 1.41 1.40 2qeqA1 GLY 380 H -0.04 0.40 -0.61 -0.55 8.43 7.64 2qeqA1 GLY 380 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2qeqA1 GLY 380 HA3 0.01 0.01 0.48 -0.51 4.01 4.00 2qeqA1 LYS 381 H -0.00 0.35 0.10 -0.55 8.42 8.32 2qeqA1 LYS 381 HA 0.12 0.15 0.88 -0.75 4.32 4.71 2qeqA1 LYS 381 HB2 -0.01 -0.04 -0.18 -0.04 1.87 1.60 2qeqA1 LYS 381 HB3 0.25 -0.06 -0.10 -0.04 1.79 1.84 2qeqA1 LYS 381 HG2 0.06 0.04 -0.42 -0.04 1.46 1.10 2qeqA1 LYS 381 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 2qeqA1 LYS 381 HD2 0.44 -0.02 -0.03 -0.04 1.69 2.04 2qeqA1 LYS 381 HD3 0.20 -0.01 0.01 -0.04 1.68 1.83 2qeqA1 LYS 381 HE2 0.11 0.02 -0.09 -0.04 2.99 2.99 2qeqA1 LYS 381 HE3 0.22 -0.04 0.06 -0.04 2.99 3.19 2qeqA1 LYS 382 H 0.17 0.17 0.12 -0.55 8.42 8.32 2qeqA1 LYS 382 HA 0.10 0.12 0.73 -0.75 4.32 4.52 2qeqA1 LYS 382 HB2 0.20 -0.14 0.28 -0.04 1.87 2.17 2qeqA1 LYS 382 HB3 0.17 0.07 0.10 -0.04 1.79 2.10 2qeqA1 LYS 382 HG2 0.08 0.02 -0.02 -0.04 1.46 1.50 2qeqA1 LYS 382 HG3 0.09 0.02 0.03 -0.04 1.46 1.56 2qeqA1 LYS 382 HD2 0.07 -0.05 0.02 -0.04 1.69 1.69 2qeqA1 LYS 382 HD3 0.11 0.30 0.11 -0.04 1.68 2.16 2qeqA1 LYS 382 HE2 0.10 -0.02 0.03 -0.04 2.99 3.07 2qeqA1 LYS 382 HE3 0.06 -0.03 0.02 -0.04 2.99 3.00 2qeqA1 VAL 383 H 0.07 0.23 0.20 -0.55 8.24 8.18 2qeqA1 VAL 383 HA 0.18 0.28 1.17 -0.75 4.13 5.00 2qeqA1 VAL 383 HB 0.07 -0.00 -0.09 -0.04 2.12 2.06 2qeqA1 VAL 383 HG13 0.02 0.06 -0.30 -0.04 0.97 0.72 2qeqA1 VAL 383 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.67 2qeqA1 ILE 384 H -0.06 0.64 0.32 -0.55 8.25 8.59 2qeqA1 ILE 384 HA -0.08 0.16 0.95 -0.75 4.18 4.45 2qeqA1 ILE 384 HB -0.36 -0.03 0.12 -0.04 1.89 1.58 2qeqA1 ILE 384 HG12 -0.10 0.03 -0.12 -0.04 1.49 1.26 2qeqA1 ILE 384 HG13 -0.10 -0.06 -0.29 -0.04 1.21 0.71 2qeqA1 ILE 384 HG23 -0.18 0.00 -0.20 -0.04 0.93 0.51 2qeqA1 ILE 384 HD13 -0.47 0.01 -0.17 -0.04 0.88 0.21 2qeqA1 GLN 385 H -0.08 0.19 0.12 -0.55 8.47 8.15 2qeqA1 GLN 385 HA -0.10 0.25 0.98 -0.75 4.36 4.74 2qeqA1 GLN 385 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 2qeqA1 GLN 385 HB3 -0.08 -0.03 -0.01 -0.04 2.02 1.86 2qeqA1 GLN 385 HG2 -0.10 0.05 -0.07 -0.04 2.40 2.25 2qeqA1 GLN 385 HG3 -0.08 0.01 -0.15 -0.04 2.39 2.12 2qeqA1 GLN 385 HE21 -0.08 -0.03 -0.01 -0.04 6.97 6.81 2qeqA1 GLN 385 HE22 -0.08 0.04 -0.05 -0.04 7.69 7.57 2qeqA1 LEU 386 H -0.09 0.55 0.24 -0.55 8.37 8.51 2qeqA1 LEU 386 HA -0.07 0.08 0.70 -0.75 4.35 4.30 2qeqA1 LEU 386 HB2 -0.07 -0.02 -0.13 -0.04 1.64 1.38 2qeqA1 LEU 386 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 2qeqA1 LEU 386 HG -0.14 0.05 -0.16 -0.04 1.64 1.34 2qeqA1 LEU 386 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2qeqA1 LEU 386 HD23 -0.22 0.00 -0.22 -0.04 0.89 0.41 2qeqA1 ASN 387 H -0.04 0.12 0.11 -0.55 8.53 8.17 2qeqA1 ASN 387 HA -0.02 0.15 1.04 -0.75 4.76 5.17 2qeqA1 ASN 387 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 2qeqA1 ASN 387 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.77 2qeqA1 ASN 387 HD21 -0.06 0.04 -0.08 -0.04 7.03 6.90 2qeqA1 ASN 387 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.67 2qeqA1 ARG 388 H -0.03 0.24 0.10 -0.55 8.46 8.22 2qeqA1 ARG 388 HA -0.01 0.18 0.38 -0.75 4.34 4.13 2qeqA1 ARG 388 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 2qeqA1 ARG 388 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 2qeqA1 ARG 388 HG2 -0.00 0.05 0.18 -0.04 1.67 1.85 2qeqA1 ARG 388 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.57 2qeqA1 ARG 388 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2qeqA1 ARG 388 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2qeqA1 ASN 400 HA 0.09 -0.06 0.17 -0.75 4.76 4.21 2qeqA1 ASN 400 HB2 0.05 0.00 0.02 -0.04 2.88 2.91 2qeqA1 ASN 400 HB3 0.10 0.01 -0.14 -0.04 2.79 2.72 2qeqA1 ASN 400 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 2qeqA1 ASN 400 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 2qeqA1 ASP 401 H 0.17 -0.07 0.07 -0.55 8.40 8.03 2qeqA1 ASP 401 HA 0.46 0.24 0.76 -0.75 4.63 5.33 2qeqA1 ASP 401 HB2 0.17 -0.01 -0.13 -0.04 2.71 2.70 2qeqA1 ASP 401 HB3 0.12 -0.03 0.04 -0.04 2.70 2.79 2qeqA1 ASP 402 H 0.14 -0.01 0.13 -0.55 8.40 8.10 2qeqA1 ASP 402 HA -0.08 0.09 0.29 -0.75 4.63 4.19 2qeqA1 ASP 402 HB2 0.02 0.06 0.07 -0.04 2.71 2.81 2qeqA1 ASP 402 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 2qeqA1 TRP 403 H -0.43 0.32 0.36 -0.55 7.97 7.68 2qeqA1 TRP 403 HA 0.06 0.09 0.87 -0.75 4.62 4.89 2qeqA1 TRP 403 HB2 0.06 0.01 -0.04 -0.04 3.23 3.21 2qeqA1 TRP 403 HB3 0.04 -0.02 -0.43 -0.04 3.23 2.77 2qeqA1 TRP 403 HD1 0.05 -0.13 -0.25 -0.04 7.22 6.85 2qeqA1 TRP 403 HE1 0.23 -0.06 0.02 -0.04 10.20 10.35 2qeqA1 TRP 403 HE3 0.06 -0.08 -0.85 -0.04 7.59 6.68 2qeqA1 TRP 403 HZ2 0.33 -0.02 -0.16 -0.04 7.44 7.54 2qeqA1 TRP 403 HZ3 -0.01 -0.14 -0.21 -0.04 7.13 6.73 2qeqA1 TRP 403 HH2 0.08 -0.00 -0.19 -0.04 7.19 7.04 2qeqA1 ASP 404 H 0.48 0.52 0.38 -0.55 8.40 9.24 2qeqA1 ASP 404 HA 0.11 0.24 1.08 -0.75 4.63 5.31 2qeqA1 ASP 404 HB2 0.46 -0.02 0.14 -0.04 2.71 3.25 2qeqA1 ASP 404 HB3 0.31 0.11 0.14 -0.04 2.70 3.21 2qeqA1 PHE 405 H 0.58 0.41 0.39 -0.55 8.34 9.16 2qeqA1 PHE 405 HA 0.33 0.30 1.15 -0.75 4.62 5.65 2qeqA1 PHE 405 HB2 0.17 -0.04 -0.04 -0.04 3.15 3.20 2qeqA1 PHE 405 HB3 0.16 -0.04 -0.12 -0.04 3.06 3.02 2qeqA1 PHE 405 HD2 0.31 -0.08 -0.21 -0.04 7.28 7.26 2qeqA1 PHE 405 HE2 0.20 0.02 -0.10 -0.04 7.38 7.45 2qeqA1 PHE 405 HZ 0.13 0.22 -0.09 -0.04 7.32 7.55 2qeqA1 VAL 406 H 0.06 0.78 0.46 -0.55 8.24 9.00 2qeqA1 VAL 406 HA -0.20 0.22 0.91 -0.75 4.13 4.31 2qeqA1 VAL 406 HB -0.30 -0.04 0.15 -0.04 2.12 1.89 2qeqA1 VAL 406 HG13 -0.29 -0.01 -0.16 -0.04 0.97 0.46 2qeqA1 VAL 406 HG23 -1.19 0.00 -0.15 -0.04 0.95 -0.43 2qeqA1 VAL 407 H -0.10 0.63 0.27 -0.55 8.24 8.49 2qeqA1 VAL 407 HA -0.00 0.32 1.04 -0.75 4.13 4.73 2qeqA1 VAL 407 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 2qeqA1 VAL 407 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.62 2qeqA1 VAL 407 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.68 2qeqA1 THR 408 H -0.13 0.77 0.38 -0.55 8.28 8.75 2qeqA1 THR 408 HA -0.07 0.24 1.07 -0.75 4.39 4.88 2qeqA1 THR 408 HB -0.15 -0.04 -0.17 -0.04 4.32 3.92 2qeqA1 THR 408 HG23 0.01 -0.09 -0.06 -0.04 1.22 1.04 2qeqA1 THR 409 H 0.00 0.31 0.32 -0.55 8.28 8.36 2qeqA1 THR 409 HA 0.04 0.17 0.71 -0.75 4.39 4.55 2qeqA1 THR 409 HB 0.02 0.02 0.10 -0.04 4.32 4.43 2qeqA1 THR 409 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 2qeqA1 ASP 410 H 0.08 0.23 0.18 -0.55 8.40 8.35 2qeqA1 ASP 410 HA 0.20 0.14 0.47 -0.75 4.63 4.69 2qeqA1 ASP 410 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.59 2qeqA1 ASP 410 HB3 -0.00 -0.12 0.02 -0.04 2.70 2.55 2qeqA1 ILE 411 H 0.15 0.18 0.07 -0.55 8.25 8.11 2qeqA1 ILE 411 HA 0.18 0.20 0.31 -0.75 4.18 4.12 2qeqA1 ILE 411 HB 0.16 0.05 0.07 -0.04 1.89 2.13 2qeqA1 ILE 411 HG12 0.04 0.11 -0.10 -0.04 1.49 1.50 2qeqA1 ILE 411 HG13 0.06 -0.12 0.08 -0.04 1.21 1.19 2qeqA1 ILE 411 HG23 0.36 0.02 -0.00 -0.04 0.93 1.27 2qeqA1 ILE 411 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 2qeqA1 SER 412 H 0.05 -0.04 -0.57 -0.55 8.46 7.36 2qeqA1 SER 412 HA 0.29 0.06 0.43 -0.75 4.49 4.51 2qeqA1 SER 412 HB2 0.24 -0.04 0.03 -0.04 3.95 4.14 2qeqA1 SER 412 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.83 2qeqA1 GLU 413 H 0.05 0.18 -0.05 -0.55 8.60 8.23 2qeqA1 GLU 413 HA 0.03 -0.01 0.77 -0.75 4.29 4.32 2qeqA1 GLU 413 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 2qeqA1 GLU 413 HB3 0.00 0.05 -0.08 -0.04 1.99 1.92 2qeqA1 GLU 413 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2qeqA1 GLU 413 HG3 -0.01 -0.11 -0.13 -0.04 2.34 2.05 2qeqA1 MET 414 H 0.01 -0.01 0.08 -0.55 8.47 7.99 2qeqA1 MET 414 HA -0.00 -0.02 0.22 -0.75 4.52 3.96 2qeqA1 MET 414 HB2 -0.06 0.14 -0.23 -0.04 2.15 1.96 2qeqA1 MET 414 HB3 -0.08 -0.19 0.15 -0.04 2.03 1.87 2qeqA1 MET 414 HG2 -0.04 -0.10 -0.06 -0.04 2.63 2.39 2qeqA1 MET 414 HG3 -0.08 0.05 -0.05 -0.04 2.56 2.43 2qeqA1 MET 414 HE3 -0.04 0.01 0.04 -0.04 2.10 2.07 2qeqA1 GLY 415 H -0.04 0.07 0.05 -0.55 8.43 7.97 2qeqA1 GLY 415 HA2 0.04 0.00 0.29 -0.51 4.01 3.84 2qeqA1 GLY 415 HA3 0.06 0.14 0.41 -0.51 4.01 4.11 2qeqA1 ALA 416 H 0.14 0.21 -0.06 -0.55 8.40 8.14 2qeqA1 ALA 416 HA 0.10 0.09 0.56 -0.75 4.34 4.34 2qeqA1 ALA 416 HB3 0.07 0.02 -0.08 -0.04 1.41 1.38 2qeqA1 ASN 417 H 0.11 0.13 0.04 -0.55 8.53 8.26 2qeqA1 ASN 417 HA 0.07 -0.01 0.32 -0.75 4.76 4.39 2qeqA1 ASN 417 HB2 0.06 0.15 -0.09 -0.04 2.88 2.96 2qeqA1 ASN 417 HB3 -0.01 0.03 0.22 -0.04 2.79 2.98 2qeqA1 ASN 417 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 2qeqA1 ASN 417 HD22 0.04 0.01 -0.17 -0.04 7.74 7.58 2qeqA1 PHE 418 H 0.23 0.11 -0.14 -0.55 8.34 7.99 2qeqA1 PHE 418 HA 0.14 0.16 0.85 -0.75 4.62 5.02 2qeqA1 PHE 418 HB2 0.10 -0.17 -0.18 -0.04 3.15 2.87 2qeqA1 PHE 418 HB3 0.23 0.04 -0.06 -0.04 3.06 3.24 2qeqA1 PHE 418 HD2 0.36 0.05 -0.13 -0.04 7.28 7.51 2qeqA1 PHE 418 HE2 0.28 0.01 0.04 -0.04 7.38 7.67 2qeqA1 PHE 418 HZ 0.16 0.02 0.03 -0.04 7.32 7.49 2qeqA1 LYS 419 H 0.00 0.15 0.04 -0.55 8.42 8.06 2qeqA1 LYS 419 HA 0.12 -0.00 0.25 -0.75 4.32 3.93 2qeqA1 LYS 419 HB2 0.02 0.04 -0.00 -0.04 1.87 1.89 2qeqA1 LYS 419 HB3 0.00 -0.03 0.07 -0.04 1.79 1.80 2qeqA1 LYS 419 HG2 -0.07 0.00 0.04 -0.04 1.46 1.40 2qeqA1 LYS 419 HG3 -0.04 -0.03 0.13 -0.04 1.46 1.47 2qeqA1 LYS 419 HD2 -0.12 0.02 0.02 -0.04 1.69 1.57 2qeqA1 LYS 419 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.54 2qeqA1 LYS 419 HE2 -0.09 -0.00 -0.04 -0.04 2.99 2.82 2qeqA1 LYS 419 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 2qeqA1 ALA 420 H 0.15 0.25 0.27 -0.55 8.40 8.52 2qeqA1 ALA 420 HA 0.14 0.11 0.55 -0.75 4.34 4.39 2qeqA1 ALA 420 HB3 0.29 0.04 -0.09 -0.04 1.41 1.60 2qeqA1 SER 421 H 0.14 0.54 0.35 -0.55 8.46 8.94 2qeqA1 SER 421 HA 0.10 0.11 1.01 -0.75 4.49 4.96 2qeqA1 SER 421 HB2 0.16 0.02 0.13 -0.04 3.95 4.22 2qeqA1 SER 421 HB3 0.08 -0.03 -0.02 -0.04 3.93 3.92 2qeqA1 ARG 422 H 0.11 0.18 0.34 -0.55 8.46 8.53 2qeqA1 ARG 422 HA 0.04 0.37 1.02 -0.75 4.34 5.01 2qeqA1 ARG 422 HB2 -0.20 0.02 -0.18 -0.04 1.90 1.49 2qeqA1 ARG 422 HB3 -0.16 -0.03 0.07 -0.04 1.80 1.64 2qeqA1 ARG 422 HG2 -0.14 0.01 -0.21 -0.04 1.67 1.29 2qeqA1 ARG 422 HG3 -0.29 0.00 -0.07 -0.04 1.67 1.27 2qeqA1 ARG 422 HD2 -0.68 0.03 -0.16 -0.04 3.22 2.37 2qeqA1 ARG 422 HD3 -0.24 -0.05 -0.19 -0.04 3.22 2.70 2qeqA1 VAL 423 H 0.11 0.52 0.36 -0.55 8.24 8.69 2qeqA1 VAL 423 HA 0.12 0.21 1.10 -0.75 4.13 4.81 2qeqA1 VAL 423 HB 0.47 -0.04 0.16 -0.04 2.12 2.66 2qeqA1 VAL 423 HG13 0.47 -0.00 -0.28 -0.04 0.97 1.12 2qeqA1 VAL 423 HG23 0.26 0.02 -0.11 -0.04 0.95 1.08 2qeqA1 ILE 424 H -0.03 0.48 0.17 -0.55 8.25 8.31 2qeqA1 ILE 424 HA -0.21 0.22 1.01 -0.75 4.18 4.44 2qeqA1 ILE 424 HB -0.85 -0.06 0.13 -0.04 1.89 1.08 2qeqA1 ILE 424 HG12 -0.12 0.02 -0.04 -0.04 1.49 1.31 2qeqA1 ILE 424 HG13 -0.23 -0.06 -0.19 -0.04 1.21 0.69 2qeqA1 ILE 424 HG23 -1.18 -0.00 -0.12 -0.04 0.93 -0.41 2qeqA1 ILE 424 HD13 -0.65 0.01 -0.08 -0.04 0.88 0.12 2qeqA1 ASP 425 H -0.16 0.90 0.35 -0.55 8.40 8.93 2qeqA1 ASP 425 HA 0.27 0.14 1.23 -0.75 4.63 5.52 2qeqA1 ASP 425 HB2 0.22 0.02 -0.18 -0.04 2.71 2.74 2qeqA1 ASP 425 HB3 -0.10 0.03 0.09 -0.04 2.70 2.67 2qeqA1 SER 426 H 0.29 0.62 0.29 -0.55 8.46 9.11 2qeqA1 SER 426 HA 0.13 0.08 0.53 -0.75 4.49 4.48 2qeqA1 SER 426 HB2 0.14 -0.04 0.14 -0.04 3.95 4.15 2qeqA1 SER 426 HB3 0.29 0.04 0.16 -0.04 3.93 4.38 2qeqA1 ARG 427 H 0.12 0.01 -0.31 -0.55 8.46 7.72 2qeqA1 ARG 427 HA 0.05 -0.06 0.19 -0.75 4.34 3.77 2qeqA1 ARG 427 HB2 0.08 0.38 -0.34 -0.04 1.90 1.99 2qeqA1 ARG 427 HB3 0.06 -0.05 0.06 -0.04 1.80 1.84 2qeqA1 ARG 427 HG2 0.06 -0.10 -0.05 -0.04 1.67 1.53 2qeqA1 ARG 427 HG3 0.13 0.03 -0.13 -0.04 1.67 1.65 2qeqA1 ARG 427 HD2 0.16 0.40 -0.15 -0.04 3.22 3.59 2qeqA1 ARG 427 HD3 0.05 -0.11 -0.24 -0.04 3.22 2.88 2qeqA1 LYS 428 H 0.08 0.09 -0.35 -0.55 8.42 7.69 2qeqA1 LYS 428 HA 0.04 0.29 0.86 -0.75 4.32 4.75 2qeqA1 LYS 428 HB2 0.06 -0.11 -0.12 -0.04 1.87 1.66 2qeqA1 LYS 428 HB3 0.04 -0.05 -0.10 -0.04 1.79 1.63 2qeqA1 LYS 428 HG2 0.04 -0.04 -0.36 -0.04 1.46 1.06 2qeqA1 LYS 428 HG3 0.05 0.20 -0.44 -0.04 1.46 1.23 2qeqA1 LYS 428 HD2 0.04 -0.09 -0.08 -0.04 1.69 1.52 2qeqA1 LYS 428 HD3 0.03 0.05 -0.16 -0.04 1.68 1.56 2qeqA1 LYS 428 HE2 0.04 0.22 -0.01 -0.04 2.99 3.20 2qeqA1 LYS 428 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.89 2qeqA1 SER 429 H 0.02 0.60 0.28 -0.55 8.46 8.81 2qeqA1 SER 429 HA 0.03 0.27 0.54 -0.75 4.49 4.57 2qeqA1 SER 429 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 2qeqA1 SER 429 HB3 0.02 0.09 -0.09 -0.04 3.93 3.91 2qeqA1 VAL 430 H 0.00 0.22 0.29 -0.55 8.24 8.20 2qeqA1 VAL 430 HA -0.01 0.11 0.79 -0.75 4.13 4.26 2qeqA1 VAL 430 HB -0.03 0.14 0.02 -0.04 2.12 2.22 2qeqA1 VAL 430 HG13 -0.01 0.03 0.13 -0.04 0.97 1.08 2qeqA1 VAL 430 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 2qeqA1 LYS 431 H -0.04 0.24 0.14 -0.55 8.42 8.20 2qeqA1 LYS 431 HA -0.07 0.14 0.76 -0.75 4.32 4.39 2qeqA1 LYS 431 HB2 -0.09 -0.03 0.04 -0.04 1.87 1.75 2qeqA1 LYS 431 HB3 -0.03 0.07 -0.18 -0.04 1.79 1.61 2qeqA1 LYS 431 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 2qeqA1 LYS 431 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2qeqA1 LYS 431 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2qeqA1 LYS 431 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2qeqA1 LYS 431 HE2 0.01 -0.09 -0.06 -0.04 2.99 2.81 2qeqA1 LYS 431 HE3 -0.00 -0.01 -0.22 -0.04 2.99 2.71 2qeqA1 PRO 432 HA -0.16 0.25 0.57 -0.51 4.44 4.59 2qeqA1 PRO 432 HB2 -0.27 -0.03 0.04 -0.04 2.28 1.97 2qeqA1 PRO 432 HB3 -0.20 0.02 0.09 -0.04 2.02 1.89 2qeqA1 PRO 432 HG2 -0.68 -0.11 0.19 -0.04 2.03 1.40 2qeqA1 PRO 432 HG3 -0.33 0.05 0.11 -0.04 2.03 1.82 2qeqA1 PRO 432 HD2 -0.22 0.12 0.27 -0.04 3.68 3.81 2qeqA1 PRO 432 HD3 -0.14 0.16 0.18 -0.04 3.65 3.81 2qeqA1 THR 433 H -0.15 0.50 0.49 -0.55 8.28 8.58 2qeqA1 THR 433 HA -0.09 0.21 1.13 -0.75 4.39 4.88 2qeqA1 THR 433 HB -0.07 -0.10 0.14 -0.04 4.32 4.25 2qeqA1 THR 433 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 2qeqA1 ILE 434 H -0.06 0.57 0.34 -0.55 8.25 8.56 2qeqA1 ILE 434 HA -0.24 0.32 1.23 -0.75 4.18 4.73 2qeqA1 ILE 434 HB -0.02 0.05 0.13 -0.04 1.89 2.01 2qeqA1 ILE 434 HG12 -0.63 0.03 -0.02 -0.04 1.49 0.84 2qeqA1 ILE 434 HG13 -0.29 -0.15 -0.17 -0.04 1.21 0.56 2qeqA1 ILE 434 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.76 2qeqA1 ILE 434 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 2qeqA1 ILE 435 H -0.09 0.64 0.35 -0.55 8.25 8.61 2qeqA1 ILE 435 HA 0.00 0.09 0.90 -0.75 4.18 4.43 2qeqA1 ILE 435 HB -0.00 0.01 0.12 -0.04 1.89 1.97 2qeqA1 ILE 435 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.43 2qeqA1 ILE 435 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.17 2qeqA1 ILE 435 HG23 0.03 0.04 -0.13 -0.04 0.93 0.83 2qeqA1 ILE 435 HD13 -0.05 -0.03 -0.21 -0.04 0.88 0.54 2qeqA1 THR 436 H 0.03 0.11 0.12 -0.55 8.28 8.00 2qeqA1 THR 436 HA 0.09 0.08 0.30 -0.75 4.39 4.11 2qeqA1 THR 436 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 2qeqA1 THR 436 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 2qeqA1 GLU 437 H 0.05 -0.00 -0.00 -0.55 8.60 8.09 2qeqA1 GLU 437 HA 0.07 0.15 0.36 -0.75 4.29 4.12 2qeqA1 GLU 437 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 2qeqA1 GLU 437 HB3 0.04 0.01 -0.05 -0.04 1.99 1.96 2qeqA1 GLU 437 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2qeqA1 GLU 437 HG3 0.04 -0.08 0.08 -0.04 2.34 2.35 2qeqA1 GLY 438 H 0.07 0.20 0.08 -0.55 8.43 8.23 2qeqA1 GLY 438 HA2 0.07 0.02 0.35 -0.51 4.01 3.95 2qeqA1 GLY 438 HA3 0.11 0.13 0.82 -0.51 4.01 4.55 2qeqA1 GLU 439 H 0.22 0.06 0.11 -0.55 8.60 8.45 2qeqA1 GLU 439 HA 0.23 0.08 0.29 -0.75 4.29 4.13 2qeqA1 GLU 439 HB2 0.24 0.00 0.02 -0.04 2.09 2.32 2qeqA1 GLU 439 HB3 0.68 0.01 0.17 -0.04 1.99 2.81 2qeqA1 GLU 439 HG2 0.11 0.23 0.21 -0.04 2.34 2.86 2qeqA1 GLU 439 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 2qeqA1 GLY 440 H 0.25 -0.04 -0.06 -0.55 8.43 8.04 2qeqA1 GLY 440 HA2 0.35 0.21 0.44 -0.51 4.01 4.50 2qeqA1 GLY 440 HA3 0.66 0.16 0.75 -0.51 4.01 5.07 2qeqA1 ARG 441 H 0.06 0.31 0.28 -0.55 8.46 8.55 2qeqA1 ARG 441 HA -0.07 0.24 0.58 -0.75 4.34 4.33 2qeqA1 ARG 441 HB2 0.10 0.06 -0.25 -0.04 1.90 1.77 2qeqA1 ARG 441 HB3 -0.02 -0.11 -0.04 -0.04 1.80 1.60 2qeqA1 ARG 441 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 2qeqA1 ARG 441 HG3 0.09 0.09 0.22 -0.04 1.67 2.02 2qeqA1 ARG 441 HD2 0.09 0.03 -0.02 -0.04 3.22 3.28 2qeqA1 ARG 441 HD3 0.08 0.00 -0.03 -0.04 3.22 3.23 2qeqA1 VAL 442 H -0.41 0.53 0.34 -0.55 8.24 8.15 2qeqA1 VAL 442 HA -0.38 0.50 1.22 -0.75 4.13 4.71 2qeqA1 VAL 442 HB -0.46 -0.21 0.28 -0.04 2.12 1.69 2qeqA1 VAL 442 HG13 -0.28 -0.01 -0.10 -0.04 0.97 0.54 2qeqA1 VAL 442 HG23 -1.25 0.01 -0.10 -0.04 0.95 -0.43 2qeqA1 ILE 443 H -0.16 0.46 0.28 -0.55 8.25 8.28 2qeqA1 ILE 443 HA -0.08 0.14 0.93 -0.75 4.18 4.42 2qeqA1 ILE 443 HB -0.04 0.04 -0.02 -0.04 1.89 1.82 2qeqA1 ILE 443 HG12 -0.03 -0.02 -0.25 -0.04 1.49 1.14 2qeqA1 ILE 443 HG13 -0.02 -0.04 0.09 -0.04 1.21 1.20 2qeqA1 ILE 443 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.78 2qeqA1 ILE 443 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 2qeqA1 LEU 444 H -0.09 0.23 0.09 -0.55 8.37 8.05 2qeqA1 LEU 444 HA -0.10 0.12 0.84 -0.75 4.35 4.46 2qeqA1 LEU 444 HB2 -0.12 0.02 0.17 -0.04 1.64 1.66 2qeqA1 LEU 444 HB3 -0.08 0.07 0.06 -0.04 1.64 1.65 2qeqA1 LEU 444 HG -0.15 -0.11 -0.22 -0.04 1.64 1.12 2qeqA1 LEU 444 HD13 -0.15 0.04 -0.08 -0.04 0.93 0.70 2qeqA1 LEU 444 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 2qeqA1 GLY 445 H -0.05 0.17 -0.03 -0.55 8.43 7.97 2qeqA1 GLY 445 HA2 -0.02 0.09 0.01 -0.51 4.01 3.57 2qeqA1 GLY 445 HA3 -0.03 0.05 0.23 -0.51 4.01 3.75 2qeqA1 GLU 446 H -0.01 0.06 0.11 -0.55 8.60 8.23 2qeqA1 GLU 446 HA -0.00 0.08 0.48 -0.75 4.29 4.09 2qeqA1 GLU 446 HB2 0.00 -0.05 0.10 -0.04 2.09 2.11 2qeqA1 GLU 446 HB3 0.01 0.12 0.01 -0.04 1.99 2.09 2qeqA1 GLU 446 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 2qeqA1 GLU 446 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31 2qeqA1 PRO 447 HA 0.00 0.05 0.24 -0.51 4.44 4.22 2qeqA1 PRO 447 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 2qeqA1 PRO 447 HB3 0.02 0.05 -0.05 -0.04 2.02 1.99 2qeqA1 PRO 447 HG2 0.01 -0.02 0.01 -0.04 2.03 1.99 2qeqA1 PRO 447 HG3 0.00 0.03 -0.03 -0.04 2.03 1.99 2qeqA1 PRO 447 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 2qeqA1 PRO 447 HD3 -0.00 0.12 0.23 -0.04 3.65 3.96 2qeqA1 SER 448 H 0.01 0.38 0.30 -0.55 8.46 8.61 2qeqA1 SER 448 HA 0.02 0.17 0.94 -0.75 4.49 4.87 2qeqA1 SER 448 HB2 0.02 -0.07 0.16 -0.04 3.95 4.02 2qeqA1 SER 448 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 2qeqA1 ALA 449 H 0.03 0.05 0.18 -0.55 8.40 8.12 2qeqA1 ALA 449 HA 0.04 0.29 0.60 -0.75 4.34 4.52 2qeqA1 ALA 449 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 2qeqA1 VAL 450 H 0.03 0.50 0.24 -0.55 8.24 8.46 2qeqA1 VAL 450 HA 0.02 0.10 0.60 -0.75 4.13 4.09 2qeqA1 VAL 450 HB -0.02 -0.06 -0.04 -0.04 2.12 1.95 2qeqA1 VAL 450 HG13 0.00 0.00 -0.31 -0.04 0.97 0.62 2qeqA1 VAL 450 HG23 0.00 0.10 -0.15 -0.04 0.95 0.86 2qeqA1 THR 451 H 0.02 0.09 0.14 -0.55 8.28 7.97 2qeqA1 THR 451 HA 0.03 0.23 0.45 -0.75 4.39 4.35 2qeqA1 THR 451 HB 0.03 -0.29 -0.04 -0.04 4.32 3.98 2qeqA1 THR 451 HG23 0.07 0.03 0.06 -0.04 1.22 1.33 2qeqA1 ALA 452 H -0.00 0.21 0.05 -0.55 8.40 8.11 2qeqA1 ALA 452 HA -0.08 0.12 0.34 -0.75 4.34 3.96 2qeqA1 ALA 452 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 2qeqA1 ALA 453 H -0.01 0.13 -0.19 -0.55 8.40 7.78 2qeqA1 ALA 453 HA -0.05 0.15 0.33 -0.75 4.34 4.03 2qeqA1 ALA 453 HB3 0.03 0.08 -0.04 -0.04 1.41 1.44 2qeqA1 SER 454 H -0.02 0.09 -0.54 -0.55 8.46 7.44 2qeqA1 SER 454 HA -0.04 0.06 0.39 -0.75 4.49 4.15 2qeqA1 SER 454 HB2 -0.02 -0.11 0.07 -0.04 3.95 3.85 2qeqA1 SER 454 HB3 -0.04 0.11 -0.04 -0.04 3.93 3.92 2qeqA1 ALA 455 H -0.09 0.31 -0.23 -0.55 8.40 7.85 2qeqA1 ALA 455 HA -0.13 0.02 0.47 -0.75 4.34 3.95 2qeqA1 ALA 455 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 2qeqA1 ALA 456 H -0.16 0.61 -0.14 -0.55 8.40 8.16 2qeqA1 ALA 456 HA -0.27 0.23 0.46 -0.75 4.34 4.01 2qeqA1 ALA 456 HB3 -0.13 0.05 0.02 -0.04 1.41 1.31 2qeqA1 GLN 457 H -0.13 0.33 -0.36 -0.55 8.47 7.76 2qeqA1 GLN 457 HA -0.11 0.04 0.29 -0.75 4.36 3.83 2qeqA1 GLN 457 HB2 -0.07 0.09 0.09 -0.04 2.15 2.22 2qeqA1 GLN 457 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.85 2qeqA1 GLN 457 HG2 -0.23 0.07 -0.03 -0.04 2.40 2.16 2qeqA1 GLN 457 HG3 -0.21 -0.05 -0.05 -0.04 2.39 2.05 2qeqA1 GLN 457 HE21 -0.17 -0.06 0.01 -0.04 6.97 6.71 2qeqA1 GLN 457 HE22 -0.24 0.07 -0.07 -0.04 7.69 7.40 2qeqA1 ARG 458 H -0.21 0.30 -0.40 -0.55 8.46 7.59 2qeqA1 ARG 458 HA -0.31 0.02 0.47 -0.75 4.34 3.76 2qeqA1 ARG 458 HB2 -0.29 0.14 0.17 -0.04 1.90 1.88 2qeqA1 ARG 458 HB3 -0.52 -0.01 -0.06 -0.04 1.80 1.16 2qeqA1 ARG 458 HG2 -2.22 -0.07 -0.00 -0.04 1.67 -0.66 2qeqA1 ARG 458 HG3 -0.54 0.06 0.03 -0.04 1.67 1.18 2qeqA1 ARG 458 HD2 -0.28 0.01 -0.01 -0.04 3.22 2.90 2qeqA1 ARG 458 HD3 -0.67 -0.04 -0.01 -0.04 3.22 2.47 2qeqA1 ARG 459 H -0.24 0.59 0.02 -0.55 8.46 8.28 2qeqA1 ARG 459 HA -0.17 -0.04 0.40 -0.75 4.34 3.77 2qeqA1 ARG 459 HB2 -1.14 -0.04 0.10 -0.04 1.90 0.77 2qeqA1 ARG 459 HB3 -0.43 0.19 0.12 -0.04 1.80 1.65 2qeqA1 ARG 459 HG2 -0.28 0.07 -0.15 -0.04 1.67 1.26 2qeqA1 ARG 459 HG3 -0.73 -0.11 -0.02 -0.04 1.67 0.78 2qeqA1 ARG 459 HD2 -0.93 -0.05 -0.02 -0.04 3.22 2.18 2qeqA1 ARG 459 HD3 -0.37 0.12 0.05 -0.04 3.22 2.97 2qeqA1 GLY 460 H -0.10 0.13 -1.00 -0.55 8.43 6.91 2qeqA1 GLY 460 HA2 -0.03 0.07 0.19 -0.51 4.01 3.72 2qeqA1 GLY 460 HA3 -0.03 -0.02 0.21 -0.51 4.01 3.67 2qeqA1 ARG 461 H 0.08 0.54 -0.52 -0.55 8.46 8.01 2qeqA1 ARG 461 HA 0.11 -0.07 0.25 -0.75 4.34 3.89 2qeqA1 ARG 461 HB2 0.26 0.23 0.09 -0.04 1.90 2.43 2qeqA1 ARG 461 HB3 0.19 -0.08 -0.01 -0.04 1.80 1.86 2qeqA1 ARG 461 HG2 0.19 0.05 0.02 -0.04 1.67 1.89 2qeqA1 ARG 461 HG3 0.36 -0.05 0.02 -0.04 1.67 1.95 2qeqA1 ARG 461 HD2 0.17 -0.03 -0.02 -0.04 3.22 3.30 2qeqA1 ARG 461 HD3 0.15 -0.03 0.02 -0.04 3.22 3.31 2qeqA1 THR 462 H 0.08 0.54 -0.44 -0.55 8.28 7.91 2qeqA1 THR 462 HA 0.10 0.05 0.65 -0.75 4.39 4.43 2qeqA1 THR 462 HB 0.13 0.06 -0.11 -0.04 4.32 4.37 2qeqA1 THR 462 HG23 0.10 0.01 -0.26 -0.04 1.22 1.02 2qeqA1 GLY 463 H 0.07 0.09 0.10 -0.55 8.43 8.14 2qeqA1 GLY 463 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 2qeqA1 GLY 463 HA3 0.03 0.20 0.15 -0.51 4.01 3.88 2qeqA1 ARG 464 H 0.05 0.03 -0.02 -0.55 8.46 7.96 2qeqA1 ARG 464 HA 0.04 0.14 0.86 -0.75 4.34 4.62 2qeqA1 ARG 464 HB2 0.06 -0.06 0.08 -0.04 1.90 1.93 2qeqA1 ARG 464 HB3 0.05 0.20 -0.25 -0.04 1.80 1.76 2qeqA1 ARG 464 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.48 2qeqA1 ARG 464 HG3 0.05 -0.11 -0.13 -0.04 1.67 1.44 2qeqA1 ARG 464 HD2 0.06 -0.08 -0.19 -0.04 3.22 2.97 2qeqA1 ARG 464 HD3 0.07 0.30 -0.31 -0.04 3.22 3.24 2qeqA1 ASN 465 H 0.03 0.11 0.03 -0.55 8.53 8.16 2qeqA1 ASN 465 HA 0.02 0.24 0.91 -0.75 4.76 5.17 2qeqA1 ASN 465 HB2 0.03 0.02 0.04 -0.04 2.88 2.93 2qeqA1 ASN 465 HB3 0.03 0.02 0.23 -0.04 2.79 3.03 2qeqA1 ASN 465 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2qeqA1 ASN 465 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2qeqA1 PRO 466 HA 0.01 0.14 0.12 -0.51 4.44 4.20 2qeqA1 PRO 466 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.21 2qeqA1 PRO 466 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2qeqA1 PRO 466 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2qeqA1 PRO 466 HG3 0.02 0.07 -0.04 -0.04 2.03 2.04 2qeqA1 PRO 466 HD2 0.02 0.05 0.17 -0.04 3.68 3.87 2qeqA1 PRO 466 HD3 0.03 0.39 0.19 -0.04 3.65 4.21 2qeqA1 SER 467 H 0.01 0.01 -0.39 -0.55 8.46 7.54 2qeqA1 SER 467 HA 0.00 0.11 0.50 -0.75 4.49 4.35 2qeqA1 SER 467 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 2qeqA1 SER 467 HB3 0.00 0.01 0.04 -0.04 3.93 3.93 2qeqA1 GLN 468 H 0.01 0.39 -0.13 -0.55 8.47 8.20 2qeqA1 GLN 468 HA 0.01 0.07 0.83 -0.75 4.36 4.51 2qeqA1 GLN 468 HB2 0.02 0.01 0.22 -0.04 2.15 2.37 2qeqA1 GLN 468 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 2qeqA1 GLN 468 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 2qeqA1 GLN 468 HG3 0.01 -0.09 -0.04 -0.04 2.39 2.22 2qeqA1 GLN 468 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2qeqA1 GLN 468 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2qeqA1 ALA 469 H 0.01 0.07 0.19 -0.55 8.40 8.13 2qeqA1 ALA 469 HA 0.02 0.26 0.72 -0.75 4.34 4.59 2qeqA1 ALA 469 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2qeqA1 GLY 470 H 0.03 -0.02 0.07 -0.55 8.43 7.96 2qeqA1 GLY 470 HA2 0.03 0.20 0.60 -0.51 4.01 4.33 2qeqA1 GLY 470 HA3 0.04 -0.04 0.36 -0.51 4.01 3.85 2qeqA1 ASP 471 H 0.05 0.12 -0.46 -0.55 8.40 7.57 2qeqA1 ASP 471 HA 0.10 0.17 0.62 -0.75 4.63 4.76 2qeqA1 ASP 471 HB2 0.05 0.16 0.06 -0.04 2.71 2.95 2qeqA1 ASP 471 HB3 0.08 -0.01 -0.00 -0.04 2.70 2.72 2qeqA1 GLU 472 H 0.09 0.53 0.44 -0.55 8.60 9.12 2qeqA1 GLU 472 HA 0.09 -0.02 0.95 -0.75 4.29 4.55 2qeqA1 GLU 472 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 2qeqA1 GLU 472 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 2qeqA1 GLU 472 HG2 0.09 0.12 0.01 -0.04 2.34 2.52 2qeqA1 GLU 472 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 2qeqA1 TYR 473 H 0.16 0.93 0.34 -0.55 8.29 9.17 2qeqA1 TYR 473 HA 0.04 0.14 1.06 -0.75 4.56 5.04 2qeqA1 TYR 473 HB2 0.07 0.03 -0.14 -0.04 3.06 2.98 2qeqA1 TYR 473 HB3 0.11 -0.00 0.05 -0.04 2.98 3.10 2qeqA1 TYR 473 HD2 0.15 -0.04 -0.03 -0.04 7.15 7.19 2qeqA1 TYR 473 HE2 -0.20 -0.05 -0.14 -0.04 6.85 6.42 2qeqA1 CYS 474 H -0.23 0.54 0.31 -0.55 8.50 8.57 2qeqA1 CYS 474 HA -0.26 0.37 1.16 -0.75 4.58 5.09 2qeqA1 CYS 474 HB2 -0.24 -0.07 0.18 -0.04 2.97 2.80 2qeqA1 CYS 474 HB3 -0.48 0.02 0.06 -0.04 2.97 2.52 2qeqA1 TYR 475 H -0.36 0.37 0.29 -0.55 8.29 8.04 2qeqA1 TYR 475 HA -0.26 0.31 1.05 -0.75 4.56 4.91 2qeqA1 TYR 475 HB2 -0.07 0.09 0.00 -0.04 3.06 3.04 2qeqA1 TYR 475 HB3 -0.50 -0.04 -0.09 -0.04 2.98 2.31 2qeqA1 TYR 475 HD2 -0.03 0.14 -0.17 -0.04 7.15 7.06 2qeqA1 TYR 475 HE2 0.19 -0.04 -0.17 -0.04 6.85 6.78 2qeqA1 GLY 476 H 0.03 0.51 0.23 -0.55 8.43 8.65 2qeqA1 GLY 476 HA2 -0.18 0.03 0.80 -0.51 4.01 4.16 2qeqA1 GLY 476 HA3 -0.05 -0.02 0.42 -0.51 4.01 3.85 2qeqA1 GLY 477 H -0.14 0.04 0.03 -0.55 8.43 7.81 2qeqA1 GLY 477 HA2 -0.11 -0.09 0.39 -0.51 4.01 3.68 2qeqA1 GLY 477 HA3 -0.00 0.29 0.79 -0.51 4.01 4.58 2qeqA1 HIS 478 H 0.01 0.06 0.15 -0.55 8.41 8.09 2qeqA1 HIS 478 HA 0.11 0.16 0.75 -0.75 4.63 4.89 2qeqA1 HIS 478 HB2 0.06 0.00 0.10 -0.04 3.26 3.38 2qeqA1 HIS 478 HB3 0.06 -0.01 0.18 -0.04 3.20 3.39 2qeqA1 HIS 478 HD2 0.05 0.00 0.02 -0.04 6.97 7.00 2qeqA1 HIS 478 HE1 0.15 0.02 -0.03 -0.04 7.75 7.85 2qeqA1 THR 479 H 0.14 0.06 0.16 -0.55 8.28 8.09 2qeqA1 THR 479 HA 0.05 0.29 0.79 -0.75 4.39 4.78 2qeqA1 THR 479 HB 0.01 0.03 -0.04 -0.04 4.32 4.27 2qeqA1 THR 479 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.01 2qeqA1 ASN 480 H 0.04 0.74 0.05 -0.55 8.53 8.81 2qeqA1 ASN 480 HA 0.04 0.09 0.82 -0.75 4.76 4.95 2qeqA1 ASN 480 HB2 0.05 0.02 -0.13 -0.04 2.88 2.78 2qeqA1 ASN 480 HB3 0.04 0.12 -0.02 -0.04 2.79 2.89 2qeqA1 ASN 480 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 2qeqA1 ASN 480 HD22 0.04 0.04 -0.01 -0.04 7.74 7.77 2qeqA1 GLU 481 H 0.03 0.17 0.11 -0.55 8.60 8.37 2qeqA1 GLU 481 HA 0.04 0.07 0.51 -0.75 4.29 4.16 2qeqA1 GLU 481 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2qeqA1 GLU 481 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2qeqA1 GLU 481 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 2qeqA1 GLU 481 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 2qeqA1 ASP 482 H 0.03 0.05 -0.09 -0.55 8.40 7.84 2qeqA1 ASP 482 HA 0.02 0.03 0.53 -0.75 4.63 4.46 2qeqA1 ASP 482 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 2qeqA1 ASP 482 HB3 0.04 -0.01 0.04 -0.04 2.70 2.73 2qeqA1 ASP 483 H 0.04 0.16 0.33 -0.55 8.40 8.39 2qeqA1 ASP 483 HA 0.18 0.24 0.92 -0.75 4.63 5.21 2qeqA1 ASP 483 HB2 0.28 0.08 0.11 -0.04 2.71 3.13 2qeqA1 ASP 483 HB3 0.86 -0.06 0.07 -0.04 2.70 3.54 2qeqA1 SER 484 H 0.03 0.04 0.15 -0.55 8.46 8.13 2qeqA1 SER 484 HA -0.16 0.15 0.37 -0.75 4.49 4.09 2qeqA1 SER 484 HB2 0.15 -0.04 0.05 -0.04 3.95 4.06 2qeqA1 SER 484 HB3 0.24 0.12 0.10 -0.04 3.93 4.35 2qeqA1 ASN 485 H 0.13 0.02 -0.49 -0.55 8.53 7.65 2qeqA1 ASN 485 HA 0.11 0.11 0.45 -0.75 4.76 4.68 2qeqA1 ASN 485 HB2 0.04 -0.01 0.13 -0.04 2.88 2.99 2qeqA1 ASN 485 HB3 0.06 -0.01 0.06 -0.04 2.79 2.86 2qeqA1 ASN 485 HD21 0.04 0.06 -0.09 -0.04 7.03 7.00 2qeqA1 ASN 485 HD22 0.02 -0.07 -0.18 -0.04 7.74 7.47 2qeqA1 CYS 486 H 0.26 0.79 -0.02 -0.55 8.50 8.99 2qeqA1 CYS 486 HA -0.03 0.18 0.70 -0.75 4.58 4.68 2qeqA1 CYS 486 HB2 0.07 0.03 0.15 -0.04 2.97 3.18 2qeqA1 CYS 486 HB3 0.23 0.12 0.20 -0.04 2.97 3.48 2qeqA1 ALA 487 H -0.18 0.75 0.34 -0.55 8.40 8.76 2qeqA1 ALA 487 HA -0.05 0.08 0.33 -0.75 4.34 3.94 2qeqA1 ALA 487 HB3 -0.24 -0.01 -0.03 -0.04 1.41 1.08 2qeqA1 HIS 488 H -0.35 0.16 -0.26 -0.55 8.41 7.41 2qeqA1 HIS 488 HA -0.12 -0.05 0.25 -0.75 4.63 3.95 2qeqA1 HIS 488 HB2 -0.55 0.03 0.04 -0.04 3.26 2.75 2qeqA1 HIS 488 HB3 -0.42 0.13 -0.02 -0.04 3.20 2.86 2qeqA1 HIS 488 HD2 -0.24 0.05 0.04 -0.04 6.97 6.77 2qeqA1 HIS 488 HE1 -0.09 -0.01 0.06 -0.04 7.75 7.67 2qeqA1 TRP 489 H -0.08 0.37 -0.26 -0.55 7.97 7.45 2qeqA1 TRP 489 HA 0.19 0.05 0.42 -0.75 4.62 4.53 2qeqA1 TRP 489 HB2 0.03 0.14 0.09 -0.04 3.23 3.45 2qeqA1 TRP 489 HB3 0.03 0.00 -0.10 -0.04 3.23 3.13 2qeqA1 TRP 489 HD1 0.03 0.22 -0.02 -0.04 7.22 7.41 2qeqA1 TRP 489 HE1 0.03 -0.04 -0.10 -0.04 10.20 10.05 2qeqA1 TRP 489 HE3 0.34 -0.02 -0.03 -0.04 7.59 7.85 2qeqA1 TRP 489 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.40 2qeqA1 TRP 489 HZ3 0.14 0.01 -0.04 -0.04 7.13 7.20 2qeqA1 TRP 489 HH2 0.05 0.01 -0.05 -0.04 7.19 7.16 2qeqA1 THR 490 H 0.24 0.31 -0.04 -0.55 8.28 8.25 2qeqA1 THR 490 HA 0.09 0.03 0.36 -0.75 4.39 4.11 2qeqA1 THR 490 HB 0.11 0.09 0.15 -0.04 4.32 4.62 2qeqA1 THR 490 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 2qeqA1 GLU 491 H 0.08 0.55 -0.20 -0.55 8.60 8.49 2qeqA1 GLU 491 HA -0.03 0.05 0.30 -0.75 4.29 3.85 2qeqA1 GLU 491 HB2 0.09 0.10 0.03 -0.04 2.09 2.27 2qeqA1 GLU 491 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.94 2qeqA1 GLU 491 HG2 0.15 -0.07 -0.06 -0.04 2.34 2.31 2qeqA1 GLU 491 HG3 0.10 0.19 -0.05 -0.04 2.34 2.54 2qeqA1 ALA 492 H 0.14 0.49 -0.27 -0.55 8.40 8.21 2qeqA1 ALA 492 HA 0.07 0.02 0.49 -0.75 4.34 4.17 2qeqA1 ALA 492 HB3 0.22 0.02 0.13 -0.04 1.41 1.73 2qeqA1 ARG 493 H 0.23 0.50 -0.16 -0.55 8.46 8.47 2qeqA1 ARG 493 HA 0.42 0.03 0.32 -0.75 4.34 4.36 2qeqA1 ARG 493 HB2 0.11 0.07 0.08 -0.04 1.90 2.13 2qeqA1 ARG 493 HB3 0.12 0.02 -0.04 -0.04 1.80 1.86 2qeqA1 ARG 493 HG2 -0.16 -0.00 -0.06 -0.04 1.67 1.41 2qeqA1 ARG 493 HG3 -0.09 -0.02 -0.08 -0.04 1.67 1.44 2qeqA1 ARG 493 HD2 0.15 -0.00 -0.12 -0.04 3.22 3.20 2qeqA1 ARG 493 HD3 0.19 -0.08 0.03 -0.04 3.22 3.31 2qeqA1 ILE 494 H -0.16 0.55 -0.13 -0.55 8.25 7.96 2qeqA1 ILE 494 HA -0.21 -0.00 0.38 -0.75 4.18 3.60 2qeqA1 ILE 494 HB -0.21 0.06 0.03 -0.04 1.89 1.73 2qeqA1 ILE 494 HG12 -1.51 0.02 -0.03 -0.04 1.49 -0.06 2qeqA1 ILE 494 HG13 -1.20 0.03 0.00 -0.04 1.21 0.01 2qeqA1 ILE 494 HG23 -0.35 0.02 -0.15 -0.04 0.93 0.42 2qeqA1 ILE 494 HD13 -0.55 -0.04 -0.20 -0.04 0.88 0.05 2qeqA1 MET 495 H 0.04 0.28 -0.53 -0.55 8.47 7.71 2qeqA1 MET 495 HA 0.11 0.10 0.38 -0.75 4.52 4.36 2qeqA1 MET 495 HB2 0.04 0.13 0.13 -0.04 2.15 2.42 2qeqA1 MET 495 HB3 0.02 -0.02 -0.07 -0.04 2.03 1.91 2qeqA1 MET 495 HG2 0.07 0.01 -0.08 -0.04 2.63 2.59 2qeqA1 MET 495 HG3 0.08 0.18 -0.01 -0.04 2.56 2.77 2qeqA1 MET 495 HE3 -0.05 0.01 -0.09 -0.04 2.10 1.92 2qeqA1 LEU 496 H 0.10 0.39 -0.05 -0.55 8.37 8.26 2qeqA1 LEU 496 HA 0.06 0.08 0.32 -0.75 4.35 4.05 2qeqA1 LEU 496 HB2 0.19 0.01 0.05 -0.04 1.64 1.85 2qeqA1 LEU 496 HB3 0.15 0.09 -0.18 -0.04 1.64 1.65 2qeqA1 LEU 496 HG 0.01 -0.10 0.02 -0.04 1.64 1.54 2qeqA1 LEU 496 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 2qeqA1 LEU 496 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 2qeqA1 ASP 497 H 0.11 0.52 -0.21 -0.55 8.40 8.27 2qeqA1 ASP 497 HA 0.08 -0.03 0.52 -0.75 4.63 4.44 2qeqA1 ASP 497 HB2 0.10 0.17 0.05 -0.04 2.71 2.99 2qeqA1 ASP 497 HB3 0.08 -0.01 -0.28 -0.04 2.70 2.45 2qeqA1 ASN 498 H 0.05 0.33 -0.44 -0.55 8.53 7.93 2qeqA1 ASN 498 HA 0.04 0.08 0.57 -0.75 4.76 4.70 2qeqA1 ASN 498 HB2 0.10 0.11 0.15 -0.04 2.88 3.20 2qeqA1 ASN 498 HB3 0.11 -0.02 0.23 -0.04 2.79 3.07 2qeqA1 ASN 498 HD21 0.01 0.36 -0.01 -0.04 7.03 7.35 2qeqA1 ASN 498 HD22 0.01 -0.02 -0.17 -0.04 7.74 7.52 2qeqA1 ILE 499 H 0.05 0.34 -0.78 -0.55 8.25 7.32 2qeqA1 ILE 499 HA 0.01 0.23 0.85 -0.75 4.18 4.52 2qeqA1 ILE 499 HB 0.05 0.06 0.07 -0.04 1.89 2.03 2qeqA1 ILE 499 HG12 -0.06 0.01 -0.27 -0.04 1.49 1.13 2qeqA1 ILE 499 HG13 0.01 0.19 -0.34 -0.04 1.21 1.03 2qeqA1 ILE 499 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2qeqA1 ILE 499 HD13 -0.04 -0.09 -0.19 -0.04 0.88 0.53 2qeqA1 ASN 500 H 0.01 0.34 0.10 -0.55 8.53 8.43 2qeqA1 ASN 500 HA 0.04 0.08 0.73 -0.75 4.76 4.85 2qeqA1 ASN 500 HB2 0.02 0.10 0.11 -0.04 2.88 3.07 2qeqA1 ASN 500 HB3 0.03 -0.06 -0.04 -0.04 2.79 2.68 2qeqA1 ASN 500 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 2qeqA1 ASN 500 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 2qeqA1 MET 501 H 0.05 0.24 0.18 -0.55 8.47 8.39 2qeqA1 MET 501 HA 0.11 0.21 0.86 -0.75 4.52 4.95 2qeqA1 MET 501 HB2 0.07 0.25 -0.05 -0.04 2.15 2.39 2qeqA1 MET 501 HB3 0.08 -0.01 -0.05 -0.04 2.03 2.01 2qeqA1 MET 501 HG2 0.22 0.12 -0.26 -0.04 2.63 2.67 2qeqA1 MET 501 HG3 0.13 0.06 -0.31 -0.04 2.56 2.39 2qeqA1 MET 501 HE3 0.04 0.01 -0.07 -0.04 2.10 2.05 2qeqA1 PRO 502 HA 0.04 0.00 0.41 -0.51 4.44 4.38 2qeqA1 PRO 502 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 2qeqA1 PRO 502 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2qeqA1 PRO 502 HG2 0.05 0.07 0.05 -0.04 2.03 2.16 2qeqA1 PRO 502 HG3 0.06 0.06 0.07 -0.04 2.03 2.19 2qeqA1 PRO 502 HD2 0.08 0.10 0.14 -0.04 3.68 3.95 2qeqA1 PRO 502 HD3 0.12 0.22 0.18 -0.04 3.65 4.13 2qeqA1 ASN 503 H 0.02 0.14 0.19 -0.55 8.53 8.34 2qeqA1 ASN 503 HA 0.02 0.00 0.35 -0.75 4.76 4.37 2qeqA1 ASN 503 HB2 0.02 -0.03 -0.22 -0.04 2.88 2.60 2qeqA1 ASN 503 HB3 0.02 0.18 -0.23 -0.04 2.79 2.72 2qeqA1 ASN 503 HD21 0.01 -0.04 0.05 -0.04 7.03 7.02 2qeqA1 ASN 503 HD22 0.01 0.03 0.05 -0.04 7.74 7.80 2qeqA1 GLY 504 H 0.03 0.36 -0.69 -0.55 8.43 7.58 2qeqA1 GLY 504 HA2 0.02 0.01 0.25 -0.51 4.01 3.79 2qeqA1 GLY 504 HA3 0.02 0.04 0.35 -0.51 4.01 3.90 2qeqA1 LEU 505 H 0.03 0.31 -0.23 -0.55 8.37 7.94 2qeqA1 LEU 505 HA 0.02 0.03 0.34 -0.75 4.35 3.98 2qeqA1 LEU 505 HB2 0.04 -0.02 -0.18 -0.04 1.64 1.44 2qeqA1 LEU 505 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2qeqA1 LEU 505 HG 0.02 0.14 -0.09 -0.04 1.64 1.67 2qeqA1 LEU 505 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2qeqA1 LEU 505 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 2qeqA1 ILE 506 H 0.03 0.12 0.12 -0.55 8.25 7.97 2qeqA1 ILE 506 HA 0.05 0.29 0.88 -0.75 4.18 4.65 2qeqA1 ILE 506 HB 0.03 -0.09 0.07 -0.04 1.89 1.86 2qeqA1 ILE 506 HG12 0.04 0.13 0.05 -0.04 1.49 1.67 2qeqA1 ILE 506 HG13 0.03 0.08 -0.25 -0.04 1.21 1.02 2qeqA1 ILE 506 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 2qeqA1 ILE 506 HD13 0.02 -0.05 -0.17 -0.04 0.88 0.64 2qeqA1 ALA 507 H 0.08 0.29 0.02 -0.55 8.40 8.25 2qeqA1 ALA 507 HA 0.06 0.00 0.37 -0.75 4.34 4.03 2qeqA1 ALA 507 HB3 0.11 0.04 -0.06 -0.04 1.41 1.47 2qeqA1 GLN 508 H 0.07 0.11 0.14 -0.55 8.47 8.24 2qeqA1 GLN 508 HA 0.14 0.09 0.71 -0.75 4.36 4.54 2qeqA1 GLN 508 HB2 0.07 0.01 0.03 -0.04 2.15 2.22 2qeqA1 GLN 508 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 2qeqA1 GLN 508 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.36 2qeqA1 GLN 508 HG3 0.04 0.08 0.00 -0.04 2.39 2.48 2qeqA1 GLN 508 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2qeqA1 GLN 508 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2qeqA1 PHE 509 H 0.32 0.09 0.02 -0.55 8.34 8.22 2qeqA1 PHE 509 HA 0.09 0.04 0.42 -0.75 4.62 4.41 2qeqA1 PHE 509 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.11 2qeqA1 PHE 509 HB3 0.04 0.08 -0.33 -0.04 3.06 2.80 2qeqA1 PHE 509 HD2 0.06 0.04 -0.20 -0.04 7.28 7.14 2qeqA1 PHE 509 HE2 0.27 -0.03 -0.16 -0.04 7.38 7.41 2qeqA1 PHE 509 HZ 0.22 -0.00 -0.11 -0.04 7.32 7.38 2qeqA1 TYR 510 H 0.11 0.10 -0.00 -0.55 8.29 7.95 2qeqA1 TYR 510 HA 0.05 0.10 0.50 -0.75 4.56 4.46 2qeqA1 TYR 510 HB2 0.03 0.14 -0.06 -0.04 3.06 3.13 2qeqA1 TYR 510 HB3 0.04 -0.08 0.02 -0.04 2.98 2.91 2qeqA1 TYR 510 HD2 0.07 -0.01 0.01 -0.04 7.15 7.19 2qeqA1 TYR 510 HE2 0.10 0.03 -0.02 -0.04 6.85 6.93 2qeqA1 GLN 511 H -0.04 0.17 0.12 -0.55 8.47 8.17 2qeqA1 GLN 511 HA -0.04 0.08 0.14 -0.75 4.36 3.78 2qeqA1 GLN 511 HB2 -0.19 0.02 0.13 -0.04 2.15 2.07 2qeqA1 GLN 511 HB3 -0.11 -0.01 -0.02 -0.04 2.02 1.84 2qeqA1 GLN 511 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 2qeqA1 GLN 511 HG3 0.01 0.04 0.09 -0.04 2.39 2.48 2qeqA1 GLN 511 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2qeqA1 GLN 511 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 2qeqA1 PRO 512 HA -0.14 0.05 0.32 -0.51 4.44 4.16 2qeqA1 PRO 512 HB2 -0.15 -0.04 -0.25 -0.04 2.28 1.80 2qeqA1 PRO 512 HB3 -0.11 0.05 -0.11 -0.04 2.02 1.81 2qeqA1 PRO 512 HG2 -0.74 0.10 -0.01 -0.04 2.03 1.34 2qeqA1 PRO 512 HG3 -0.31 0.02 0.04 -0.04 2.03 1.74 2qeqA1 PRO 512 HD2 -1.63 0.00 -0.35 -0.04 3.68 1.66 2qeqA1 PRO 512 HD3 -0.65 0.08 0.08 -0.04 3.65 3.12 2qeqA1 GLU 513 H -0.04 0.65 -0.52 -0.55 8.60 8.14 2qeqA1 GLU 513 HA -0.10 0.08 0.57 -0.75 4.29 4.08 2qeqA1 GLU 513 HB2 0.30 0.09 -0.01 -0.04 2.09 2.43 2qeqA1 GLU 513 HB3 0.38 -0.07 0.07 -0.04 1.99 2.33 2qeqA1 GLU 513 HG2 0.24 -0.02 -0.15 -0.04 2.34 2.37 2qeqA1 GLU 513 HG3 0.16 -0.03 -0.24 -0.04 2.34 2.19 2qeqA1 ARG 514 H -0.05 0.67 -0.24 -0.55 8.46 8.29 2qeqA1 ARG 514 HA -0.09 0.02 0.32 -0.75 4.34 3.84 2qeqA1 ARG 514 HB2 -0.06 0.14 0.06 -0.04 1.90 2.00 2qeqA1 ARG 514 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 2qeqA1 ARG 514 HG2 0.12 -0.14 -0.19 -0.04 1.67 1.42 2qeqA1 ARG 514 HG3 0.05 0.05 -0.44 -0.04 1.67 1.28 2qeqA1 ARG 514 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2qeqA1 ARG 514 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2qeqA1 GLU 515 H -0.20 0.19 -0.31 -0.55 8.60 7.73 2qeqA1 GLU 515 HA -0.25 0.23 0.60 -0.75 4.29 4.11 2qeqA1 GLU 515 HB2 -0.17 -0.03 0.15 -0.04 2.09 2.00 2qeqA1 GLU 515 HB3 -0.13 0.02 0.03 -0.04 1.99 1.86 2qeqA1 GLU 515 HG2 -0.22 -0.01 -0.12 -0.04 2.34 1.96 2qeqA1 GLU 515 HG3 -0.13 -0.04 -0.01 -0.04 2.34 2.12 2qeqA1 LYS 516 H -0.46 0.26 -0.53 -0.55 8.42 7.14 2qeqA1 LYS 516 HA -0.61 0.06 0.71 -0.75 4.32 3.72 2qeqA1 LYS 516 HB2 -0.91 0.26 0.06 -0.04 1.87 1.23 2qeqA1 LYS 516 HB3 -1.23 -0.04 -0.08 -0.04 1.79 0.39 2qeqA1 LYS 516 HG2 -3.61 -0.03 -0.03 -0.04 1.46 -2.25 2qeqA1 LYS 516 HG3 -1.15 -0.11 0.01 -0.04 1.46 0.17 2qeqA1 LYS 516 HD2 -0.51 0.01 -0.20 -0.04 1.69 0.95 2qeqA1 LYS 516 HD3 -0.72 0.07 -0.05 -0.04 1.68 0.94 2qeqA1 LYS 516 HE2 -0.30 -0.01 -0.01 -0.04 2.99 2.63 2qeqA1 LYS 516 HE3 -0.26 -0.15 0.03 -0.04 2.99 2.57 2qeqA1 VAL 517 H -0.53 0.28 -0.08 -0.55 8.24 7.36 2qeqA1 VAL 517 HA -0.29 0.13 0.93 -0.75 4.13 4.14 2qeqA1 VAL 517 HB -0.21 -0.04 -0.03 -0.04 2.12 1.80 2qeqA1 VAL 517 HG13 -0.29 -0.02 -0.20 -0.04 0.97 0.42 2qeqA1 VAL 517 HG23 -0.59 0.03 -0.01 -0.04 0.95 0.34 2qeqA1 TYR 518 H 0.01 0.01 0.15 -0.55 8.29 7.91 2qeqA1 TYR 518 HA -0.08 0.25 0.74 -0.75 4.56 4.72 2qeqA1 TYR 518 HB2 -0.02 -0.05 0.04 -0.04 3.06 2.98 2qeqA1 TYR 518 HB3 -0.04 0.00 0.02 -0.04 2.98 2.92 2qeqA1 TYR 518 HD2 -0.04 0.00 -0.03 -0.04 7.15 7.04 2qeqA1 TYR 518 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 2qeqA1 THR 519 H 0.05 -0.10 0.06 -0.55 8.28 7.74 2qeqA1 THR 519 HA -0.04 0.04 0.48 -0.75 4.39 4.12 2qeqA1 THR 519 HB -0.16 0.16 0.04 -0.04 4.32 4.31 2qeqA1 THR 519 HG23 -0.21 -0.01 0.02 -0.04 1.22 0.98 2qeqA1 MET 520 H -0.07 0.05 0.10 -0.55 8.47 8.01 2qeqA1 MET 520 HA -0.05 0.25 0.81 -0.75 4.52 4.78 2qeqA1 MET 520 HB2 -0.03 -0.10 0.20 -0.04 2.15 2.17 2qeqA1 MET 520 HB3 -0.03 0.05 0.08 -0.04 2.03 2.09 2qeqA1 MET 520 HG2 -0.05 -0.06 0.05 -0.04 2.63 2.53 2qeqA1 MET 520 HG3 -0.05 0.10 -0.12 -0.04 2.56 2.45 2qeqA1 MET 520 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.04 2qeqA1 ASP 521 H -0.02 0.14 0.10 -0.55 8.40 8.08 2qeqA1 ASP 521 HA 0.01 0.07 0.41 -0.75 4.63 4.37 2qeqA1 ASP 521 HB2 0.00 -0.01 0.09 -0.04 2.71 2.76 2qeqA1 ASP 521 HB3 0.02 0.07 -0.02 -0.04 2.70 2.74 2qeqA1 GLY 522 H 0.03 0.17 0.15 -0.55 8.43 8.23 2qeqA1 GLY 522 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 2qeqA1 GLY 522 HA3 -0.00 0.16 0.42 -0.51 4.01 4.07 2qeqA1 GLU 523 H -0.09 0.22 -0.40 -0.55 8.60 7.79 2qeqA1 GLU 523 HA -0.14 0.11 0.36 -0.75 4.29 3.87 2qeqA1 GLU 523 HB2 -0.22 0.13 -0.01 -0.04 2.09 1.94 2qeqA1 GLU 523 HB3 -0.68 -0.04 -0.02 -0.04 1.99 1.21 2qeqA1 GLU 523 HG2 -0.35 -0.06 -0.02 -0.04 2.34 1.88 2qeqA1 GLU 523 HG3 -0.26 0.05 0.02 -0.04 2.34 2.12 2qeqA1 TYR 524 H -0.04 0.02 -0.21 -0.55 8.29 7.51 2qeqA1 TYR 524 HA -0.00 0.22 0.53 -0.75 4.56 4.55 2qeqA1 TYR 524 HB2 -0.16 0.00 -0.03 -0.04 3.06 2.84 2qeqA1 TYR 524 HB3 -0.41 0.03 0.09 -0.04 2.98 2.64 2qeqA1 TYR 524 HD2 -0.36 0.06 -0.14 -0.04 7.15 6.67 2qeqA1 TYR 524 HE2 -0.14 -0.01 -0.07 -0.04 6.85 6.60 2qeqA1 ARG 525 H 0.02 0.25 -0.68 -0.55 8.46 7.50 2qeqA1 ARG 525 HA 0.04 0.02 0.18 -0.75 4.34 3.83 2qeqA1 ARG 525 HB2 0.01 0.01 0.06 -0.04 1.90 1.95 2qeqA1 ARG 525 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 2qeqA1 ARG 525 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.50 2qeqA1 ARG 525 HG3 0.01 0.09 -0.14 -0.04 1.67 1.58 2qeqA1 ARG 525 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.10 2qeqA1 ARG 525 HD3 0.02 -0.11 0.04 -0.04 3.22 3.14 2qeqA1 LEU 526 H -0.00 0.19 0.16 -0.55 8.37 8.17 2qeqA1 LEU 526 HA -0.05 0.19 0.86 -0.75 4.35 4.60 2qeqA1 LEU 526 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 2qeqA1 LEU 526 HB3 -0.07 -0.17 -0.14 -0.04 1.64 1.22 2qeqA1 LEU 526 HG -0.09 0.20 -0.14 -0.04 1.64 1.57 2qeqA1 LEU 526 HD13 -0.40 -0.01 -0.14 -0.04 0.93 0.34 2qeqA1 LEU 526 HD23 -0.35 0.01 -0.12 -0.04 0.89 0.40 2qeqA1 ARG 527 H -0.03 0.26 0.12 -0.55 8.46 8.25 2qeqA1 ARG 527 HA -0.00 0.19 0.87 -0.75 4.34 4.63 2qeqA1 ARG 527 HB2 -0.01 0.10 -0.16 -0.04 1.90 1.80 2qeqA1 ARG 527 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 2qeqA1 ARG 527 HG2 -0.01 -0.05 -0.25 -0.04 1.67 1.32 2qeqA1 ARG 527 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 2qeqA1 ARG 527 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.18 2qeqA1 ARG 527 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2qeqA1 GLY 528 H -0.00 0.24 0.16 -0.55 8.43 8.28 2qeqA1 GLY 528 HA2 -0.00 0.11 0.34 -0.51 4.01 3.94 2qeqA1 GLY 528 HA3 -0.00 0.12 0.58 -0.51 4.01 4.20 2qeqA1 GLU 529 H 0.00 0.21 0.19 -0.55 8.60 8.46 2qeqA1 GLU 529 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2qeqA1 GLU 529 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 2qeqA1 GLU 529 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 2qeqA1 GLU 529 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2qeqA1 GLU 529 HG3 0.01 -0.03 0.12 -0.04 2.34 2.41 2qeqA1 GLU 530 H -0.01 0.17 -0.66 -0.55 8.60 7.55 2qeqA1 GLU 530 HA -0.02 0.12 0.46 -0.75 4.29 4.10 2qeqA1 GLU 530 HB2 -0.04 0.00 -0.05 -0.04 2.09 1.95 2qeqA1 GLU 530 HB3 -0.09 0.05 -0.12 -0.04 1.99 1.79 2qeqA1 GLU 530 HG2 -0.07 0.14 0.04 -0.04 2.34 2.42 2qeqA1 GLU 530 HG3 -0.03 -0.11 0.02 -0.04 2.34 2.18 2qeqA1 ARG 531 H 0.01 0.25 -0.27 -0.55 8.46 7.89 2qeqA1 ARG 531 HA 0.12 0.06 0.37 -0.75 4.34 4.14 2qeqA1 ARG 531 HB2 0.02 0.09 0.03 -0.04 1.90 1.99 2qeqA1 ARG 531 HB3 0.04 0.06 -0.09 -0.04 1.80 1.77 2qeqA1 ARG 531 HG2 0.03 -0.13 -0.06 -0.04 1.67 1.47 2qeqA1 ARG 531 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 2qeqA1 ARG 531 HD2 0.05 0.06 0.04 -0.04 3.22 3.33 2qeqA1 ARG 531 HD3 0.12 -0.07 0.08 -0.04 3.22 3.32 2qeqA1 LYS 532 H 0.03 0.16 -0.65 -0.55 8.42 7.40 2qeqA1 LYS 532 HA 0.00 0.11 0.45 -0.75 4.32 4.13 2qeqA1 LYS 532 HB2 0.02 0.14 0.14 -0.04 1.87 2.12 2qeqA1 LYS 532 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2qeqA1 LYS 532 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.43 2qeqA1 LYS 532 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2qeqA1 LYS 532 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2qeqA1 LYS 532 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2qeqA1 LYS 532 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2qeqA1 LYS 532 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2qeqA1 ASN 533 H 0.03 0.50 0.09 -0.55 8.53 8.61 2qeqA1 ASN 533 HA 0.04 -0.05 0.53 -0.75 4.76 4.52 2qeqA1 ASN 533 HB2 0.03 0.15 0.20 -0.04 2.88 3.22 2qeqA1 ASN 533 HB3 0.07 -0.04 0.05 -0.04 2.79 2.83 2qeqA1 ASN 533 HD21 0.04 -0.11 -0.03 -0.04 7.03 6.89 2qeqA1 ASN 533 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2qeqA1 PHE 534 H 0.14 0.66 -0.19 -0.55 8.34 8.39 2qeqA1 PHE 534 HA -0.06 0.02 0.30 -0.75 4.62 4.12 2qeqA1 PHE 534 HB2 -0.08 0.02 0.00 -0.04 3.15 3.05 2qeqA1 PHE 534 HB3 -0.05 0.16 0.08 -0.04 3.06 3.21 2qeqA1 PHE 534 HD2 -0.04 0.03 -0.21 -0.04 7.28 7.02 2qeqA1 PHE 534 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.28 2qeqA1 PHE 534 HZ -0.04 -0.08 -0.14 -0.04 7.32 7.03 2qeqA1 LEU 535 H -0.01 0.49 -0.23 -0.55 8.37 8.07 2qeqA1 LEU 535 HA -0.39 -0.00 0.35 -0.75 4.35 3.55 2qeqA1 LEU 535 HB2 -0.06 0.11 0.21 -0.04 1.64 1.85 2qeqA1 LEU 535 HB3 -0.09 -0.08 0.03 -0.04 1.64 1.46 2qeqA1 LEU 535 HG -0.07 0.05 0.05 -0.04 1.64 1.63 2qeqA1 LEU 535 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 2qeqA1 LEU 535 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.64 2qeqA1 GLU 536 H -0.10 0.56 -0.20 -0.55 8.60 8.31 2qeqA1 GLU 536 HA -0.23 -0.03 0.41 -0.75 4.29 3.69 2qeqA1 GLU 536 HB2 -0.19 0.15 0.18 -0.04 2.09 2.19 2qeqA1 GLU 536 HB3 -0.23 0.10 0.15 -0.04 1.99 1.96 2qeqA1 GLU 536 HG2 -1.45 -0.05 0.01 -0.04 2.34 0.81 2qeqA1 GLU 536 HG3 -1.19 -0.06 0.05 -0.04 2.34 1.10 2qeqA1 LEU 537 H -0.04 0.57 -0.21 -0.55 8.37 8.15 2qeqA1 LEU 537 HA 0.20 -0.03 0.38 -0.75 4.35 4.15 2qeqA1 LEU 537 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 2qeqA1 LEU 537 HB3 0.12 -0.09 0.02 -0.04 1.64 1.65 2qeqA1 LEU 537 HG 0.30 0.03 0.02 -0.04 1.64 1.95 2qeqA1 LEU 537 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 2qeqA1 LEU 537 HD23 0.57 -0.01 -0.07 -0.04 0.89 1.34 2qeqA1 LEU 538 H -0.15 0.34 -0.40 -0.55 8.37 7.61 2qeqA1 LEU 538 HA -0.06 0.14 0.56 -0.75 4.35 4.24 2qeqA1 LEU 538 HB2 -0.24 0.17 0.19 -0.04 1.64 1.72 2qeqA1 LEU 538 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.46 2qeqA1 LEU 538 HG -0.45 0.01 -0.08 -0.04 1.64 1.08 2qeqA1 LEU 538 HD13 -1.15 0.00 -0.15 -0.04 0.93 -0.41 2qeqA1 LEU 538 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 2qeqA1 ARG 539 H -0.04 0.41 0.04 -0.55 8.46 8.31 2qeqA1 ARG 539 HA -0.00 0.11 0.62 -0.75 4.34 4.31 2qeqA1 ARG 539 HB2 0.02 -0.00 0.08 -0.04 1.90 1.95 2qeqA1 ARG 539 HB3 -0.02 -0.00 0.15 -0.04 1.80 1.88 2qeqA1 ARG 539 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.56 2qeqA1 ARG 539 HG3 -0.02 0.03 -0.20 -0.04 1.67 1.43 2qeqA1 ARG 539 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2qeqA1 ARG 539 HD3 -0.06 0.03 0.07 -0.04 3.22 3.22 2qeqA1 THR 540 H -0.05 0.25 0.12 -0.55 8.28 8.06 2qeqA1 THR 540 HA 0.04 0.02 0.32 -0.75 4.39 4.01 2qeqA1 THR 540 HB 0.07 0.02 0.10 -0.04 4.32 4.47 2qeqA1 THR 540 HG23 0.09 -0.01 0.01 -0.04 1.22 1.27 2qeqA1 ALA 541 H 0.15 0.26 -0.04 -0.55 8.40 8.23 2qeqA1 ALA 541 HA 0.25 0.06 0.29 -0.75 4.34 4.19 2qeqA1 ALA 541 HB3 0.14 0.04 0.07 -0.04 1.41 1.62 2qeqA1 ASP 542 H 0.04 0.06 -1.03 -0.55 8.40 6.92 2qeqA1 ASP 542 HA 0.01 0.25 0.28 -0.75 4.63 4.42 2qeqA1 ASP 542 HB2 0.03 0.11 -0.02 -0.04 2.71 2.79 2qeqA1 ASP 542 HB3 0.01 -0.18 0.20 -0.04 2.70 2.69 2qeqA1 LEU 543 H -0.01 0.54 0.00 -0.55 8.37 8.36 2qeqA1 LEU 543 HA -0.03 0.16 0.83 -0.75 4.35 4.56 2qeqA1 LEU 543 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 2qeqA1 LEU 543 HB3 0.02 -0.13 -0.04 -0.04 1.64 1.45 2qeqA1 LEU 543 HG -0.18 0.06 -0.18 -0.04 1.64 1.30 2qeqA1 LEU 543 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2qeqA1 LEU 543 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.61 2qeqA1 PRO 544 HA 0.05 0.08 0.47 -0.51 4.44 4.53 2qeqA1 PRO 544 HB2 0.11 -0.16 -0.05 -0.04 2.28 2.14 2qeqA1 PRO 544 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 2qeqA1 PRO 544 HG2 0.07 -0.06 0.07 -0.04 2.03 2.08 2qeqA1 PRO 544 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 2qeqA1 PRO 544 HD2 -0.02 0.18 0.23 -0.04 3.68 4.02 2qeqA1 PRO 544 HD3 -0.02 0.22 0.11 -0.04 3.65 3.92 2qeqA1 VAL 545 H 0.10 0.10 0.12 -0.55 8.24 8.01 2qeqA1 VAL 545 HA 0.15 0.19 0.15 -0.75 4.13 3.86 2qeqA1 VAL 545 HB 0.11 -0.13 0.06 -0.04 2.12 2.13 2qeqA1 VAL 545 HG13 0.22 0.07 -0.11 -0.04 0.97 1.10 2qeqA1 VAL 545 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 2qeqA1 TRP 546 H 0.27 0.00 -0.20 -0.55 7.97 7.49 2qeqA1 TRP 546 HA -0.07 0.12 0.36 -0.75 4.62 4.27 2qeqA1 TRP 546 HB2 -0.05 -0.03 0.03 -0.04 3.23 3.14 2qeqA1 TRP 546 HB3 -0.03 -0.11 0.01 -0.04 3.23 3.06 2qeqA1 TRP 546 HD1 -0.10 -0.01 -0.06 -0.04 7.22 7.01 2qeqA1 TRP 546 HE1 -0.02 0.06 -0.05 -0.04 10.20 10.15 2qeqA1 TRP 546 HE3 -0.00 -0.09 -0.25 -0.04 7.59 7.21 2qeqA1 TRP 546 HZ2 0.06 -0.03 -0.11 -0.04 7.44 7.33 2qeqA1 TRP 546 HZ3 0.14 -0.02 -0.41 -0.04 7.13 6.81 2qeqA1 TRP 546 HH2 0.22 0.17 -0.40 -0.04 7.19 7.14 2qeqA1 LEU 547 H 0.40 0.04 -0.26 -0.55 8.37 8.00 2qeqA1 LEU 547 HA -0.04 0.03 0.16 -0.75 4.35 3.74 2qeqA1 LEU 547 HB2 0.32 -0.13 0.02 -0.04 1.64 1.81 2qeqA1 LEU 547 HB3 0.14 0.13 -0.00 -0.04 1.64 1.86 2qeqA1 LEU 547 HG 0.19 0.06 -0.22 -0.04 1.64 1.64 2qeqA1 LEU 547 HD13 0.32 -0.01 -0.12 -0.04 0.93 1.07 2qeqA1 LEU 547 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.95 2qeqA1 ALA 548 H 0.09 0.50 -0.27 -0.55 8.40 8.17 2qeqA1 ALA 548 HA 0.01 -0.00 0.27 -0.75 4.34 3.87 2qeqA1 ALA 548 HB3 0.13 0.05 -0.11 -0.04 1.41 1.43 2qeqA1 TYR 549 H 0.14 0.55 -0.28 -0.55 8.29 8.15 2qeqA1 TYR 549 HA -0.37 -0.01 0.33 -0.75 4.56 3.76 2qeqA1 TYR 549 HB2 -0.49 -0.02 0.05 -0.04 3.06 2.56 2qeqA1 TYR 549 HB3 -0.40 0.11 0.18 -0.04 2.98 2.82 2qeqA1 TYR 549 HD2 -0.64 0.01 -0.13 -0.04 7.15 6.35 2qeqA1 TYR 549 HE2 -0.19 0.16 -0.08 -0.04 6.85 6.69 2qeqA1 LYS 550 H -0.52 0.62 -0.05 -0.55 8.42 7.92 2qeqA1 LYS 550 HA -0.89 0.01 0.23 -0.75 4.32 2.92 2qeqA1 LYS 550 HB2 -1.06 0.03 0.06 -0.04 1.87 0.87 2qeqA1 LYS 550 HB3 -2.07 -0.00 -0.09 -0.04 1.79 -0.41 2qeqA1 LYS 550 HG2 -1.58 0.01 -0.05 -0.04 1.46 -0.20 2qeqA1 LYS 550 HG3 -2.91 -0.13 -0.17 -0.04 1.46 -1.79 2qeqA1 LYS 550 HD2 -0.83 -0.01 -0.03 -0.04 1.69 0.77 2qeqA1 LYS 550 HD3 -1.54 0.04 -0.03 -0.04 1.68 0.11 2qeqA1 LYS 550 HE2 -0.48 -0.03 -0.06 -0.04 2.99 2.38 2qeqA1 LYS 550 HE3 -0.37 -0.06 -0.03 -0.04 2.99 2.49 2qeqA1 VAL 551 H -0.57 0.64 -0.23 -0.55 8.24 7.53 2qeqA1 VAL 551 HA -0.51 -0.04 0.31 -0.75 4.13 3.13 2qeqA1 VAL 551 HB -0.37 0.14 0.08 -0.04 2.12 1.93 2qeqA1 VAL 551 HG13 -0.67 -0.01 -0.23 -0.04 0.97 0.01 2qeqA1 VAL 551 HG23 -0.86 -0.02 -0.08 -0.04 0.95 -0.05 2qeqA1 ALA 552 H -0.28 0.71 0.00 -0.55 8.40 8.29 2qeqA1 ALA 552 HA -0.15 0.01 0.24 -0.75 4.34 3.69 2qeqA1 ALA 552 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 2qeqA1 ALA 553 H -0.62 0.81 -0.20 -0.55 8.40 7.85 2qeqA1 ALA 553 HA -0.34 -0.03 0.38 -0.75 4.34 3.59 2qeqA1 ALA 553 HB3 -0.84 0.00 0.02 -0.04 1.41 0.55 2qeqA1 ALA 554 H -0.29 0.56 -0.23 -0.55 8.40 7.89 2qeqA1 ALA 554 HA -0.06 0.05 0.55 -0.75 4.34 4.13 2qeqA1 ALA 554 HB3 0.06 0.00 0.14 -0.04 1.41 1.57 2qeqA1 GLY 555 H -0.11 0.43 -0.28 -0.55 8.43 7.92 2qeqA1 GLY 555 HA2 -0.04 0.00 0.27 -0.51 4.01 3.74 2qeqA1 GLY 555 HA3 -0.01 0.09 0.66 -0.51 4.01 4.24 2qeqA1 VAL 556 H -0.06 0.19 -0.08 -0.55 8.24 7.73 2qeqA1 VAL 556 HA 0.06 0.08 0.60 -0.75 4.13 4.12 2qeqA1 VAL 556 HB 0.01 0.04 0.00 -0.04 2.12 2.13 2qeqA1 VAL 556 HG13 -0.29 0.02 -0.30 -0.04 0.97 0.37 2qeqA1 VAL 556 HG23 0.25 -0.04 0.11 -0.04 0.95 1.22 2qeqA1 SER 557 H 0.13 0.10 0.19 -0.55 8.46 8.34 2qeqA1 SER 557 HA 0.10 0.26 0.92 -0.75 4.49 5.02 2qeqA1 SER 557 HB2 0.10 0.13 0.01 -0.04 3.95 4.16 2qeqA1 SER 557 HB3 0.14 -0.03 0.11 -0.04 3.93 4.11 2qeqA1 TYR 558 H 0.22 0.18 0.15 -0.55 8.29 8.29 2qeqA1 TYR 558 HA 0.15 0.11 0.15 -0.75 4.56 4.22 2qeqA1 TYR 558 HB2 0.01 0.02 0.14 -0.04 3.06 3.20 2qeqA1 TYR 558 HB3 -0.12 -0.03 0.09 -0.04 2.98 2.88 2qeqA1 TYR 558 HD2 -0.27 -0.01 -0.08 -0.04 7.15 6.75 2qeqA1 TYR 558 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.82 2qeqA1 HIS 559 H 0.17 -0.05 -0.48 -0.55 8.41 7.51 2qeqA1 HIS 559 HA -0.19 0.26 0.76 -0.75 4.63 4.71 2qeqA1 HIS 559 HB2 0.05 -0.04 0.02 -0.04 3.26 3.25 2qeqA1 HIS 559 HB3 -0.01 0.03 0.09 -0.04 3.20 3.26 2qeqA1 HIS 559 HD2 0.16 -0.04 -0.03 -0.04 6.97 7.02 2qeqA1 HIS 559 HE1 0.16 0.03 -0.03 -0.04 7.75 7.86 2qeqA1 ASP 560 H 0.19 0.42 -0.11 -0.55 8.40 8.37 2qeqA1 ASP 560 HA 0.10 0.13 0.56 -0.75 4.63 4.66 2qeqA1 ASP 560 HB2 0.24 -0.01 0.29 -0.04 2.71 3.19 2qeqA1 ASP 560 HB3 0.19 -0.03 0.22 -0.04 2.70 3.03 2qeqA1 ARG 561 H -0.08 0.52 -0.00 -0.55 8.46 8.35 2qeqA1 ARG 561 HA -0.72 0.03 0.18 -0.75 4.34 3.07 2qeqA1 ARG 561 HB2 -0.23 0.06 0.11 -0.04 1.90 1.79 2qeqA1 ARG 561 HB3 -0.26 0.05 0.15 -0.04 1.80 1.70 2qeqA1 ARG 561 HG2 -0.66 0.23 0.03 -0.04 1.67 1.23 2qeqA1 ARG 561 HG3 -1.03 -0.13 -0.04 -0.04 1.67 0.43 2qeqA1 ARG 561 HD2 -0.58 -0.07 -0.16 -0.04 3.22 2.37 2qeqA1 ARG 561 HD3 -0.40 0.02 -0.04 -0.04 3.22 2.76 2qeqA1 ARG 562 H 0.11 0.36 -0.72 -0.55 8.46 7.67 2qeqA1 ARG 562 HA 0.19 0.10 0.30 -0.75 4.34 4.18 2qeqA1 ARG 562 HB2 0.19 0.04 0.10 -0.04 1.90 2.20 2qeqA1 ARG 562 HB3 0.14 -0.01 -0.00 -0.04 1.80 1.89 2qeqA1 ARG 562 HG2 0.06 0.01 -0.01 -0.04 1.67 1.70 2qeqA1 ARG 562 HG3 0.08 -0.05 -0.05 -0.04 1.67 1.61 2qeqA1 ARG 562 HD2 0.10 0.01 0.02 -0.04 3.22 3.31 2qeqA1 ARG 562 HD3 0.08 0.01 0.00 -0.04 3.22 3.27 2qeqA1 TRP 563 H 0.33 0.26 -0.11 -0.55 7.97 7.90 2qeqA1 TRP 563 HA 0.02 0.08 0.16 -0.75 4.62 4.13 2qeqA1 TRP 563 HB2 0.08 0.00 0.09 -0.04 3.23 3.37 2qeqA1 TRP 563 HB3 0.11 0.06 0.10 -0.04 3.23 3.46 2qeqA1 TRP 563 HD1 0.22 -0.25 -0.21 -0.04 7.22 6.94 2qeqA1 TRP 563 HE1 0.37 0.00 -0.11 -0.04 10.20 10.42 2qeqA1 TRP 563 HE3 0.10 0.11 0.02 -0.04 7.59 7.79 2qeqA1 TRP 563 HZ2 0.44 -0.00 -0.12 -0.04 7.44 7.72 2qeqA1 TRP 563 HZ3 0.08 0.05 -0.37 -0.04 7.13 6.86 2qeqA1 TRP 563 HH2 0.48 0.05 -0.17 -0.04 7.19 7.51 2qeqA1 CYS 564 H -0.83 0.31 -0.59 -0.55 8.50 6.84 2qeqA1 CYS 564 HA -0.31 -0.06 0.32 -0.75 4.58 3.77 2qeqA1 CYS 564 HB2 -1.62 0.14 -0.01 -0.04 2.97 1.43 2qeqA1 CYS 564 HB3 -0.79 -0.04 0.09 -0.04 2.97 2.19 2qeqA1 PHE 565 H -0.10 0.03 -0.66 -0.55 8.34 7.06 2qeqA1 PHE 565 HA -0.05 0.06 0.92 -0.75 4.62 4.79 2qeqA1 PHE 565 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 2qeqA1 PHE 565 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.92 2qeqA1 PHE 565 HD2 -0.12 0.14 -0.08 -0.04 7.28 7.18 2qeqA1 PHE 565 HE2 -0.19 0.06 -0.09 -0.04 7.38 7.11 2qeqA1 PHE 565 HZ -0.22 0.11 -0.08 -0.04 7.32 7.10 2qeqA1 ASP 566 H 0.10 0.07 0.01 -0.55 8.40 8.03 2qeqA1 ASP 566 HA 0.05 0.15 0.67 -0.75 4.63 4.75 2qeqA1 ASP 566 HB2 0.03 -0.02 0.16 -0.04 2.71 2.85 2qeqA1 ASP 566 HB3 0.06 -0.03 0.05 -0.04 2.70 2.74 2qeqA1 GLY 567 H 0.02 0.45 -0.33 -0.55 8.43 8.03 2qeqA1 GLY 567 HA2 -0.06 0.10 0.75 -0.51 4.01 4.29 2qeqA1 GLY 567 HA3 -0.02 0.22 -0.09 -0.51 4.01 3.61 2qeqA1 PRO 568 HA -0.01 0.08 0.46 -0.51 4.44 4.46 2qeqA1 PRO 568 HB2 -0.00 -0.15 -0.01 -0.04 2.28 2.08 2qeqA1 PRO 568 HB3 -0.02 0.07 0.09 -0.04 2.02 2.13 2qeqA1 PRO 568 HG2 -0.00 -0.06 0.00 -0.04 2.03 1.93 2qeqA1 PRO 568 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 2qeqA1 PRO 568 HD2 -0.05 0.25 0.14 -0.04 3.68 3.98 2qeqA1 PRO 568 HD3 -0.07 0.17 0.15 -0.04 3.65 3.85 2qeqA1 ARG 569 H -0.00 0.14 0.14 -0.55 8.46 8.19 2qeqA1 ARG 569 HA 0.00 0.13 0.31 -0.75 4.34 4.03 2qeqA1 ARG 569 HB2 0.00 -0.06 0.09 -0.04 1.90 1.89 2qeqA1 ARG 569 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 2qeqA1 ARG 569 HG2 0.00 0.05 0.06 -0.04 1.67 1.74 2qeqA1 ARG 569 HG3 0.00 -0.01 0.11 -0.04 1.67 1.73 2qeqA1 ARG 569 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 2qeqA1 ARG 569 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2qeqA1 THR 570 H 0.00 0.01 -0.45 -0.55 8.28 7.30 2qeqA1 THR 570 HA 0.00 0.11 0.42 -0.75 4.39 4.16 2qeqA1 THR 570 HB 0.01 0.02 0.01 -0.04 4.32 4.33 2qeqA1 THR 570 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 2qeqA1 ASN 571 H 0.00 0.66 -0.36 -0.55 8.53 8.29 2qeqA1 ASN 571 HA 0.02 0.06 0.55 -0.75 4.76 4.63 2qeqA1 ASN 571 HB2 0.01 0.12 -0.05 -0.04 2.88 2.91 2qeqA1 ASN 571 HB3 0.03 0.09 -0.01 -0.04 2.79 2.85 2qeqA1 ASN 571 HD21 0.08 -0.11 -0.20 -0.04 7.03 6.76 2qeqA1 ASN 571 HD22 0.05 0.49 -0.22 -0.04 7.74 8.02 2qeqA1 THR 572 H -0.01 0.18 -0.62 -0.55 8.28 7.29 2qeqA1 THR 572 HA -0.02 0.20 0.62 -0.75 4.39 4.45 2qeqA1 THR 572 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 2qeqA1 THR 572 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 2qeqA1 ILE 573 H -0.06 0.44 0.23 -0.55 8.25 8.31 2qeqA1 ILE 573 HA -0.25 0.02 0.45 -0.75 4.18 3.65 2qeqA1 ILE 573 HB -0.09 0.03 0.13 -0.04 1.89 1.92 2qeqA1 ILE 573 HG12 -0.66 -0.07 -0.08 -0.04 1.49 0.63 2qeqA1 ILE 573 HG13 -0.13 0.18 -0.05 -0.04 1.21 1.17 2qeqA1 ILE 573 HG23 -0.28 -0.03 -0.24 -0.04 0.93 0.34 2qeqA1 ILE 573 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 2qeqA1 LEU 574 H -0.13 0.16 0.08 -0.55 8.37 7.93 2qeqA1 LEU 574 HA -0.03 0.16 0.49 -0.75 4.35 4.21 2qeqA1 LEU 574 HB2 -0.01 -0.14 -0.38 -0.04 1.64 1.06 2qeqA1 LEU 574 HB3 -0.02 0.05 -0.26 -0.04 1.64 1.37 2qeqA1 LEU 574 HG -0.03 -0.03 0.07 -0.04 1.64 1.61 2qeqA1 LEU 574 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2qeqA1 LEU 574 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 2qeqA1 GLU 575 H -0.01 0.68 0.18 -0.55 8.60 8.89 2qeqA1 GLU 575 HA -0.01 0.12 0.46 -0.75 4.29 4.12 2qeqA1 GLU 575 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 2qeqA1 GLU 575 HB3 0.00 -0.19 0.17 -0.04 1.99 1.93 2qeqA1 GLU 575 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.18 2qeqA1 GLU 575 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2qeqA1 ASP 576 H -0.00 -0.02 0.12 -0.55 8.40 7.96 2qeqA1 ASP 576 HA -0.00 0.23 0.84 -0.75 4.63 4.95 2qeqA1 ASP 576 HB2 0.00 -0.11 0.18 -0.04 2.71 2.74 2qeqA1 ASP 576 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 2qeqA1 ASN 577 H 0.00 0.07 0.06 -0.55 8.53 8.12 2qeqA1 ASN 577 HA -0.00 0.15 -0.01 -0.75 4.76 4.15 2qeqA1 ASN 577 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.78 2qeqA1 ASN 577 HB3 0.00 -0.00 0.20 -0.04 2.79 2.95 2qeqA1 ASN 577 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 2qeqA1 ASN 577 HD22 0.00 -0.03 0.04 -0.04 7.74 7.70 2qeqA1 ASN 578 H -0.01 -0.00 0.12 -0.55 8.53 8.10 2qeqA1 ASN 578 HA -0.00 0.23 0.92 -0.75 4.76 5.15 2qeqA1 ASN 578 HB2 -0.00 -0.03 0.05 -0.04 2.88 2.86 2qeqA1 ASN 578 HB3 -0.00 0.13 0.06 -0.04 2.79 2.94 2qeqA1 ASN 578 HD21 0.00 0.08 -0.02 -0.04 7.03 7.05 2qeqA1 ASN 578 HD22 0.00 0.00 0.04 -0.04 7.74 7.75 2qeqA1 GLU 579 H -0.01 0.14 0.11 -0.55 8.60 8.30 2qeqA1 GLU 579 HA -0.01 0.26 0.46 -0.75 4.29 4.24 2qeqA1 GLU 579 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2qeqA1 GLU 579 HB3 -0.00 0.09 0.03 -0.04 1.99 2.06 2qeqA1 GLU 579 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 2qeqA1 GLU 579 HG3 -0.01 -0.09 0.09 -0.04 2.34 2.30 2qeqA1 VAL 580 H -0.01 0.32 0.29 -0.55 8.24 8.28 2qeqA1 VAL 580 HA 0.00 0.02 0.45 -0.75 4.13 3.85 2qeqA1 VAL 580 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 2qeqA1 VAL 580 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 2qeqA1 VAL 580 HG23 -0.00 0.07 0.01 -0.04 0.95 0.98 2qeqA1 GLU 581 H 0.01 0.12 0.18 -0.55 8.60 8.36 2qeqA1 GLU 581 HA 0.00 0.16 0.82 -0.75 4.29 4.52 2qeqA1 GLU 581 HB2 -0.01 0.01 -0.05 -0.04 2.09 2.00 2qeqA1 GLU 581 HB3 -0.00 0.03 0.00 -0.04 1.99 1.97 2qeqA1 GLU 581 HG2 0.00 -0.02 0.13 -0.04 2.34 2.40 2qeqA1 GLU 581 HG3 0.00 0.00 0.10 -0.04 2.34 2.40 2qeqA1 VAL 582 H 0.01 0.34 0.05 -0.55 8.24 8.09 2qeqA1 VAL 582 HA 0.00 0.09 0.82 -0.75 4.13 4.29 2qeqA1 VAL 582 HB 0.01 -0.02 -0.10 -0.04 2.12 1.97 2qeqA1 VAL 582 HG13 0.11 0.00 -0.00 -0.04 0.97 1.04 2qeqA1 VAL 582 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2qeqA1 ILE 583 H -0.02 0.13 0.07 -0.55 8.25 7.89 2qeqA1 ILE 583 HA -0.05 0.22 0.70 -0.75 4.18 4.29 2qeqA1 ILE 583 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 2qeqA1 ILE 583 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 2qeqA1 ILE 583 HG13 -0.02 -0.10 -0.08 -0.04 1.21 0.97 2qeqA1 ILE 583 HG23 -0.04 0.07 -0.10 -0.04 0.93 0.82 2qeqA1 ILE 583 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2qeqA1 THR 584 H -0.09 0.17 0.12 -0.55 8.28 7.94 2qeqA1 THR 584 HA -0.06 0.23 0.58 -0.75 4.39 4.39 2qeqA1 THR 584 HB -0.10 0.07 0.22 -0.04 4.32 4.47 2qeqA1 THR 584 HG23 -0.21 0.06 0.02 -0.04 1.22 1.05 2qeqA1 LYS 585 H -0.06 0.29 0.14 -0.55 8.42 8.23 2qeqA1 LYS 585 HA -0.04 0.05 0.46 -0.75 4.32 4.04 2qeqA1 LYS 585 HB2 -0.05 0.01 0.22 -0.04 1.87 2.01 2qeqA1 LYS 585 HB3 -0.04 0.00 0.08 -0.04 1.79 1.80 2qeqA1 LYS 585 HG2 -0.04 0.08 -0.00 -0.04 1.46 1.46 2qeqA1 LYS 585 HG3 -0.04 0.01 0.07 -0.04 1.46 1.46 2qeqA1 LYS 585 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.61 2qeqA1 LYS 585 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.61 2qeqA1 LYS 585 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2qeqA1 LYS 585 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2qeqA1 LEU 586 H -0.03 0.24 0.27 -0.55 8.37 8.30 2qeqA1 LEU 586 HA -0.03 0.04 0.29 -0.75 4.35 3.88 2qeqA1 LEU 586 HB2 -0.03 0.04 -0.10 -0.04 1.64 1.52 2qeqA1 LEU 586 HB3 -0.03 -0.00 0.23 -0.04 1.64 1.80 2qeqA1 LEU 586 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2qeqA1 LEU 586 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2qeqA1 LEU 586 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 2qeqA1 GLY 587 H -0.06 0.02 -1.01 -0.55 8.43 6.83 2qeqA1 GLY 587 HA2 -0.06 0.14 0.47 -0.51 4.01 4.06 2qeqA1 GLY 587 HA3 -0.09 -0.08 0.22 -0.51 4.01 3.55 2qeqA1 GLU 588 H -0.13 0.07 0.08 -0.55 8.60 8.09 2qeqA1 GLU 588 HA -0.07 0.23 0.46 -0.75 4.29 4.15 2qeqA1 GLU 588 HB2 -0.14 0.01 0.02 -0.04 2.09 1.94 2qeqA1 GLU 588 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.85 2qeqA1 GLU 588 HG2 -0.06 0.05 -0.09 -0.04 2.34 2.20 2qeqA1 GLU 588 HG3 -0.08 -0.03 -0.10 -0.04 2.34 2.09 2qeqA1 ARG 589 H -0.07 0.18 0.06 -0.55 8.46 8.07 2qeqA1 ARG 589 HA -0.06 0.18 0.75 -0.75 4.34 4.45 2qeqA1 ARG 589 HB2 -0.04 0.02 0.04 -0.04 1.90 1.88 2qeqA1 ARG 589 HB3 -0.04 -0.02 0.20 -0.04 1.80 1.90 2qeqA1 ARG 589 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 2qeqA1 ARG 589 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2qeqA1 ARG 589 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2qeqA1 ARG 589 HD3 -0.03 -0.00 -0.13 -0.04 3.22 3.02 2qeqA1 LYS 590 H -0.13 0.40 -0.05 -0.55 8.42 8.09 2qeqA1 LYS 590 HA -0.08 0.11 0.89 -0.75 4.32 4.50 2qeqA1 LYS 590 HB2 -0.48 0.01 0.04 -0.04 1.87 1.40 2qeqA1 LYS 590 HB3 -0.26 0.15 -0.02 -0.04 1.79 1.62 2qeqA1 LYS 590 HG2 -0.18 -0.12 -0.30 -0.04 1.46 0.82 2qeqA1 LYS 590 HG3 -0.33 -0.01 -0.06 -0.04 1.46 1.01 2qeqA1 LYS 590 HD2 -0.11 0.07 0.01 -0.04 1.69 1.63 2qeqA1 LYS 590 HD3 -0.08 0.03 0.10 -0.04 1.68 1.69 2qeqA1 LYS 590 HE2 -0.09 -0.04 -0.03 -0.04 2.99 2.79 2qeqA1 LYS 590 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.79 2qeqA1 ILE 591 H 0.01 0.09 0.09 -0.55 8.25 7.89 2qeqA1 ILE 591 HA 0.04 0.24 0.67 -0.75 4.18 4.37 2qeqA1 ILE 591 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 2qeqA1 ILE 591 HG12 0.04 0.06 -0.02 -0.04 1.49 1.54 2qeqA1 ILE 591 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.13 2qeqA1 ILE 591 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 2qeqA1 ILE 591 HD13 0.00 -0.03 0.07 -0.04 0.88 0.88 2qeqA1 LEU 592 H 0.04 0.19 0.21 -0.55 8.37 8.27 2qeqA1 LEU 592 HA -0.01 0.21 0.56 -0.75 4.35 4.35 2qeqA1 LEU 592 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 2qeqA1 LEU 592 HB3 -0.01 -0.11 0.22 -0.04 1.64 1.70 2qeqA1 LEU 592 HG -0.03 0.00 -0.09 -0.04 1.64 1.48 2qeqA1 LEU 592 HD13 -0.51 0.07 0.03 -0.04 0.93 0.49 2qeqA1 LEU 592 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.79 2qeqA1 ARG 593 H -0.09 0.66 0.26 -0.55 8.46 8.73 2qeqA1 ARG 593 HA 0.00 0.21 0.65 -0.75 4.34 4.44 2qeqA1 ARG 593 HB2 0.03 -0.05 -0.38 -0.04 1.90 1.47 2qeqA1 ARG 593 HB3 0.04 0.09 0.05 -0.04 1.80 1.94 2qeqA1 ARG 593 HG2 0.01 -0.04 -0.47 -0.04 1.67 1.13 2qeqA1 ARG 593 HG3 0.00 -0.06 -0.54 -0.04 1.67 1.04 2qeqA1 ARG 593 HD2 0.02 0.13 -0.15 -0.04 3.22 3.18 2qeqA1 ARG 593 HD3 0.01 -0.07 -0.60 -0.04 3.22 2.52 2qeqA1 PRO 594 HA 0.04 0.09 0.36 -0.51 4.44 4.41 2qeqA1 PRO 594 HB2 0.33 0.17 -0.07 -0.04 2.28 2.67 2qeqA1 PRO 594 HB3 0.40 -0.04 0.04 -0.04 2.02 2.38 2qeqA1 PRO 594 HG2 0.29 -0.04 0.01 -0.04 2.03 2.25 2qeqA1 PRO 594 HG3 0.27 0.02 0.01 -0.04 2.03 2.30 2qeqA1 PRO 594 HD2 0.08 0.22 0.08 -0.04 3.68 4.01 2qeqA1 PRO 594 HD3 0.04 0.10 -0.08 -0.04 3.65 3.66 2qeqA1 ARG 595 H 0.27 0.29 0.13 -0.55 8.46 8.59 2qeqA1 ARG 595 HA -0.20 0.09 0.46 -0.75 4.34 3.93 2qeqA1 ARG 595 HB2 -0.07 0.07 0.13 -0.04 1.90 1.99 2qeqA1 ARG 595 HB3 -0.55 -0.08 0.02 -0.04 1.80 1.15 2qeqA1 ARG 595 HG2 -1.29 -0.03 0.07 -0.04 1.67 0.37 2qeqA1 ARG 595 HG3 -0.39 0.07 0.13 -0.04 1.67 1.44 2qeqA1 ARG 595 HD2 -0.34 -0.02 -0.02 -0.04 3.22 2.80 2qeqA1 ARG 595 HD3 -0.37 -0.01 0.03 -0.04 3.22 2.83 2qeqA1 TRP 596 H 0.32 0.10 -0.31 -0.55 7.97 7.53 2qeqA1 TRP 596 HA 0.22 0.20 0.70 -0.75 4.62 4.99 2qeqA1 TRP 596 HB2 0.23 -0.08 -0.12 -0.04 3.23 3.22 2qeqA1 TRP 596 HB3 0.27 0.02 -0.11 -0.04 3.23 3.37 2qeqA1 TRP 596 HD1 -0.12 -0.06 -0.14 -0.04 7.22 6.85 2qeqA1 TRP 596 HE1 -0.22 0.01 -0.14 -0.04 10.20 9.81 2qeqA1 TRP 596 HE3 0.12 0.00 -0.06 -0.04 7.59 7.61 2qeqA1 TRP 596 HZ2 -0.09 0.01 -0.03 -0.04 7.44 7.28 2qeqA1 TRP 596 HZ3 0.03 0.06 0.06 -0.04 7.13 7.24 2qeqA1 TRP 596 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.12 2qeqA1 ILE 597 H 0.44 0.26 0.07 -0.55 8.25 8.47 2qeqA1 ILE 597 HA 0.27 0.19 0.82 -0.75 4.18 4.70 2qeqA1 ILE 597 HB 0.17 0.01 0.12 -0.04 1.89 2.16 2qeqA1 ILE 597 HG12 0.14 0.07 -0.12 -0.04 1.49 1.54 2qeqA1 ILE 597 HG13 0.12 0.07 -0.16 -0.04 1.21 1.20 2qeqA1 ILE 597 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.80 2qeqA1 ILE 597 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 2qeqA1 ASP 598 H 0.21 0.29 0.09 -0.55 8.40 8.43 2qeqA1 ASP 598 HA -0.15 0.11 0.95 -0.75 4.63 4.79 2qeqA1 ASP 598 HB2 0.33 0.09 -0.14 -0.04 2.71 2.96 2qeqA1 ASP 598 HB3 0.12 0.07 0.14 -0.04 2.70 2.98 2qeqA1 ALA 599 H -0.16 0.51 0.13 -0.55 8.40 8.33 2qeqA1 ALA 599 HA -0.35 0.09 0.02 -0.75 4.34 3.34 2qeqA1 ALA 599 HB3 -0.17 0.05 0.09 -0.04 1.41 1.34 2qeqA1 ARG 600 H -0.20 0.09 -0.95 -0.55 8.46 6.85 2qeqA1 ARG 600 HA -0.21 0.05 0.29 -0.75 4.34 3.72 2qeqA1 ARG 600 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.74 2qeqA1 ARG 600 HB3 -0.10 0.10 -0.02 -0.04 1.80 1.74 2qeqA1 ARG 600 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 2qeqA1 ARG 600 HG3 -0.11 0.02 0.03 -0.04 1.67 1.58 2qeqA1 ARG 600 HD2 -0.15 0.02 -0.06 -0.04 3.22 2.99 2qeqA1 ARG 600 HD3 -0.16 -0.08 -0.09 -0.04 3.22 2.86 2qeqA1 VAL 601 H -0.28 0.43 -0.04 -0.55 8.24 7.80 2qeqA1 VAL 601 HA -0.14 0.14 0.03 -0.75 4.13 3.40 2qeqA1 VAL 601 HB -0.83 0.06 0.07 -0.04 2.12 1.37 2qeqA1 VAL 601 HG13 -0.27 0.01 0.05 -0.04 0.97 0.71 2qeqA1 VAL 601 HG23 -0.28 -0.01 0.12 -0.04 0.95 0.74 2qeqA1 TYR 602 H -0.48 -0.06 -0.32 -0.55 8.29 6.88 2qeqA1 TYR 602 HA 0.02 0.15 0.74 -0.75 4.56 4.72 2qeqA1 TYR 602 HB2 0.03 0.04 -0.01 -0.04 3.06 3.08 2qeqA1 TYR 602 HB3 0.06 0.06 -0.19 -0.04 2.98 2.87 2qeqA1 TYR 602 HD2 -0.06 0.03 -0.25 -0.04 7.15 6.83 2qeqA1 TYR 602 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 2qeqA1 SER 603 H -0.55 0.09 -0.01 -0.55 8.46 7.44 2qeqA1 SER 603 HA -0.11 0.09 0.22 -0.75 4.49 3.93 2qeqA1 SER 603 HB2 -0.33 0.13 0.25 -0.04 3.95 3.96 2qeqA1 SER 603 HB3 -0.15 -0.07 0.05 -0.04 3.93 3.72 2qeqA1 ASP 604 H -0.07 0.11 -0.38 -0.55 8.40 7.51 2qeqA1 ASP 604 HA 0.08 0.20 0.97 -0.75 4.63 5.12 2qeqA1 ASP 604 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 2qeqA1 ASP 604 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 2qeqA1 HIS 605 H 0.39 0.15 0.19 -0.55 8.41 8.60 2qeqA1 HIS 605 HA 0.04 0.18 0.06 -0.75 4.63 4.15 2qeqA1 HIS 605 HB2 0.01 -0.06 0.11 -0.04 3.26 3.28 2qeqA1 HIS 605 HB3 0.02 0.05 0.04 -0.04 3.20 3.26 2qeqA1 HIS 605 HD2 -0.00 -0.11 0.22 -0.04 6.97 7.04 2qeqA1 HIS 605 HE1 0.01 0.02 0.05 -0.04 7.75 7.78 2qeqA1 GLN 606 H 0.11 0.03 -0.06 -0.55 8.47 8.01 2qeqA1 GLN 606 HA 0.07 0.14 0.76 -0.75 4.36 4.58 2qeqA1 GLN 606 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2qeqA1 GLN 606 HB3 0.04 0.07 0.03 -0.04 2.02 2.11 2qeqA1 GLN 606 HG2 0.04 0.06 0.06 -0.04 2.40 2.51 2qeqA1 GLN 606 HG3 0.04 -0.07 0.05 -0.04 2.39 2.36 2qeqA1 GLN 606 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2qeqA1 GLN 606 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2qeqA1 ALA 607 H 0.05 0.09 -0.26 -0.55 8.40 7.74 2qeqA1 ALA 607 HA 0.05 0.05 0.35 -0.75 4.34 4.04 2qeqA1 ALA 607 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2qeqA1 LEU 608 H 0.08 0.30 -0.23 -0.55 8.37 7.97 2qeqA1 LEU 608 HA 0.20 0.22 0.59 -0.75 4.35 4.61 2qeqA1 LEU 608 HB2 0.12 0.14 0.17 -0.04 1.64 2.03 2qeqA1 LEU 608 HB3 0.08 0.04 0.12 -0.04 1.64 1.83 2qeqA1 LEU 608 HG 0.09 -0.03 -0.17 -0.04 1.64 1.50 2qeqA1 LEU 608 HD13 0.19 -0.03 0.02 -0.04 0.93 1.07 2qeqA1 LEU 608 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2qeqA1 LYS 609 H 0.09 0.27 -0.12 -0.55 8.42 8.11 2qeqA1 LYS 609 HA 0.07 0.02 0.44 -0.75 4.32 4.10 2qeqA1 LYS 609 HB2 0.07 0.17 0.19 -0.04 1.87 2.26 2qeqA1 LYS 609 HB3 0.06 -0.02 0.05 -0.04 1.79 1.84 2qeqA1 LYS 609 HG2 0.05 -0.03 0.10 -0.04 1.46 1.54 2qeqA1 LYS 609 HG3 0.07 0.08 0.16 -0.04 1.46 1.72 2qeqA1 LYS 609 HD2 0.05 0.00 0.10 -0.04 1.69 1.80 2qeqA1 LYS 609 HD3 0.04 -0.01 0.05 -0.04 1.68 1.73 2qeqA1 LYS 609 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 2qeqA1 LYS 609 HE3 0.06 0.02 0.04 -0.04 2.99 3.07 2qeqA1 SER 610 H 0.11 0.32 -0.25 -0.55 8.46 8.09 2qeqA1 SER 610 HA 0.11 0.02 0.43 -0.75 4.49 4.29 2qeqA1 SER 610 HB2 0.11 0.07 0.06 -0.04 3.95 4.15 2qeqA1 SER 610 HB3 0.08 -0.06 0.09 -0.04 3.93 4.01 2qeqA1 PHE 611 H 0.26 0.44 -0.05 -0.55 8.34 8.44 2qeqA1 PHE 611 HA 0.12 0.08 0.66 -0.75 4.62 4.72 2qeqA1 PHE 611 HB2 0.08 0.18 0.24 -0.04 3.15 3.60 2qeqA1 PHE 611 HB3 0.09 0.06 0.18 -0.04 3.06 3.34 2qeqA1 PHE 611 HD2 0.05 0.04 0.00 -0.04 7.28 7.33 2qeqA1 PHE 611 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 2qeqA1 PHE 611 HZ 0.18 -0.02 -0.01 -0.04 7.32 7.42 2qeqA1 LYS 612 H 0.14 0.67 -0.02 -0.55 8.42 8.66 2qeqA1 LYS 612 HA -0.08 0.01 0.53 -0.75 4.32 4.04 2qeqA1 LYS 612 HB2 0.06 0.16 0.29 -0.04 1.87 2.33 2qeqA1 LYS 612 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2qeqA1 LYS 612 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 2qeqA1 LYS 612 HG3 0.07 0.07 0.01 -0.04 1.46 1.57 2qeqA1 LYS 612 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.57 2qeqA1 LYS 612 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 2qeqA1 LYS 612 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 2qeqA1 LYS 612 HE3 0.02 0.08 0.00 -0.04 2.99 3.05 2qeqA1 ASP 613 H 0.07 0.81 0.12 -0.55 8.40 8.86 2qeqA1 ASP 613 HA 0.02 -0.02 0.47 -0.75 4.63 4.35 2qeqA1 ASP 613 HB2 0.09 0.02 0.20 -0.04 2.71 2.97 2qeqA1 ASP 613 HB3 0.08 0.03 0.02 -0.04 2.70 2.78 2qeqA1 PHE 614 H 0.16 0.17 -0.72 -0.55 8.34 7.39 2qeqA1 PHE 614 HA -0.02 0.08 0.62 -0.75 4.62 4.55 2qeqA1 PHE 614 HB2 0.09 0.12 0.15 -0.04 3.15 3.48 2qeqA1 PHE 614 HB3 -0.03 0.08 0.23 -0.04 3.06 3.29 2qeqA1 PHE 614 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.13 2qeqA1 PHE 614 HE2 0.03 -0.07 -0.07 -0.04 7.38 7.24 2qeqA1 PHE 614 HZ 0.51 -0.04 -0.09 -0.04 7.32 7.66 2qeqA1 ALA 615 H -0.17 0.48 -0.03 -0.55 8.40 8.14 2qeqA1 ALA 615 HA -0.52 0.01 0.45 -0.75 4.34 3.53 2qeqA1 ALA 615 HB3 -0.39 -0.01 0.08 -0.04 1.41 1.05 2qeqA1 SER 616 H -0.10 0.26 -0.49 -0.55 8.46 7.58 2qeqA1 SER 616 HA -0.05 -0.02 0.49 -0.75 4.49 4.16 2qeqA1 SER 616 HB2 -0.03 0.03 0.03 -0.04 3.95 3.95 2qeqA1 SER 616 HB3 -0.04 0.06 0.13 -0.04 3.93 4.04 2qeqA1 GLY 617 H -0.08 0.49 -0.09 -0.55 8.43 8.21 2qeqA1 GLY 617 HA2 -0.15 0.13 0.12 -0.51 4.01 3.60 2qeqA1 GLY 617 HA3 -0.08 0.13 0.63 -0.51 4.01 4.18