============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 22 0.840 17.924 -10.993 31.427 -99.200 -91.000 TYR 25 0.840 26.663 -13.973 34.690 -99.200 -91.000 PHE 31 1.000 30.638 -11.283 38.685 -99.200 -91.000 HIS 50 0.900 18.719 -7.411 19.516 -99.200 -91.000 TRP 54 1.040 16.461 2.760 18.083 -99.200 -91.000 TRP6 54 1.020 18.319 4.167 17.779 -99.200 -91.000 PHE 61 1.000 20.089 5.257 10.000 -99.200 -91.000 HIS 67 0.900 29.430 7.038 2.734 -99.200 -91.000 HIS 71 0.900 30.179 9.701 8.782 -99.200 -91.000 TRP 77 1.040 30.397 2.214 17.878 -99.200 -91.000 TRP6 77 1.020 31.133 1.013 19.750 -99.200 -91.000 TRP 87 1.040 15.642 4.491 29.804 -99.200 -91.000 TRP6 87 1.020 14.293 6.236 30.667 -99.200 -91.000 HIS 92 0.900 18.157 -0.561 39.323 -99.200 -91.000 PHE 98 1.000 27.972 -2.021 32.650 -99.200 -91.000 PHE 119 1.000 31.921 0.237 35.684 -99.200 -91.000 PHE 129 1.000 20.094 11.027 31.068 -99.200 -91.000 PHE 139 1.000 16.480 6.137 26.386 -99.200 -91.000 TYR 153 0.840 27.845 19.937 12.768 -99.200 -91.000 PHE 155 1.000 27.247 12.206 6.657 -99.200 -91.000 HIS 168 0.900 15.647 12.936 5.407 -99.200 -91.000 HIS 170 0.900 21.933 19.860 10.094 -99.200 -91.000 HIS 182 0.900 2.886 17.270 21.434 -99.200 -91.000 HIS 195 0.900 13.464 29.267 27.362 -99.200 -91.000 HIS 207 0.900 27.962 17.154 30.460 -99.200 -91.000 HIS 210 0.900 34.774 14.335 28.339 -99.200 -91.000 HIS 218 0.900 39.219 1.645 29.728 -99.200 -91.000 TYR 220 0.840 43.628 2.513 19.221 -99.200 -91.000 TYR 231 0.840 31.855 2.252 5.364 -99.200 -91.000 HIS 241 0.900 18.632 -11.257 2.025 -99.200 -91.000 HIS 244 0.900 15.969 -14.236 5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xp1A1 ALA 307 HA -0.01 0.02 0.18 -0.75 4.34 3.77 1xp1A1 ALA 307 HB3 -0.01 -0.02 -0.15 -0.04 1.41 1.20 1xp1A1 LEU 308 H 0.02 0.16 0.10 -0.55 8.37 8.11 1xp1A1 LEU 308 HA -0.01 0.21 0.72 -0.75 4.35 4.52 1xp1A1 LEU 308 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1xp1A1 LEU 308 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1xp1A1 LEU 308 HG -0.04 0.08 -0.22 -0.04 1.64 1.42 1xp1A1 LEU 308 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1xp1A1 LEU 308 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 1xp1A1 SER 309 H 0.00 -0.06 0.04 -0.55 8.46 7.90 1xp1A1 SER 309 HA -0.01 0.22 0.64 -0.75 4.49 4.59 1xp1A1 SER 309 HB2 0.00 0.03 -0.06 -0.04 3.95 3.88 1xp1A1 SER 309 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 1xp1A1 LEU 310 H -0.01 -0.07 -0.05 -0.55 8.37 7.69 1xp1A1 LEU 310 HA -0.01 0.01 0.48 -0.75 4.35 4.08 1xp1A1 LEU 310 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1xp1A1 LEU 310 HB3 -0.02 0.10 -0.10 -0.04 1.64 1.58 1xp1A1 LEU 310 HG -0.01 -0.16 -0.10 -0.04 1.64 1.32 1xp1A1 LEU 310 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1xp1A1 LEU 310 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.80 1xp1A1 THR 311 H -0.02 0.03 0.14 -0.55 8.28 7.88 1xp1A1 THR 311 HA -0.05 0.29 0.52 -0.75 4.39 4.40 1xp1A1 THR 311 HB -0.04 0.17 0.13 -0.04 4.32 4.53 1xp1A1 THR 311 HG23 -0.03 -0.21 0.06 -0.04 1.22 1.00 1xp1A1 ALA 312 H -0.14 0.20 0.16 -0.55 8.40 8.08 1xp1A1 ALA 312 HA -0.05 0.20 0.55 -0.75 4.34 4.29 1xp1A1 ALA 312 HB3 -0.23 0.04 0.09 -0.04 1.41 1.26 1xp1A1 ASP 313 H -0.13 0.07 -0.05 -0.55 8.40 7.74 1xp1A1 ASP 313 HA 0.05 0.16 0.58 -0.75 4.63 4.67 1xp1A1 ASP 313 HB2 -0.05 -0.05 0.11 -0.04 2.71 2.69 1xp1A1 ASP 313 HB3 0.01 0.07 -0.05 -0.04 2.70 2.68 1xp1A1 GLN 314 H -0.03 0.01 -0.36 -0.55 8.47 7.54 1xp1A1 GLN 314 HA -0.00 0.13 0.49 -0.75 4.36 4.22 1xp1A1 GLN 314 HB2 -0.02 -0.11 0.14 -0.04 2.15 2.12 1xp1A1 GLN 314 HB3 -0.01 0.11 -0.03 -0.04 2.02 2.05 1xp1A1 GLN 314 HG2 -0.00 0.10 0.04 -0.04 2.40 2.50 1xp1A1 GLN 314 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.32 1xp1A1 GLN 314 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 1xp1A1 GLN 314 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 1xp1A1 MET 315 H -0.02 0.40 -0.25 -0.55 8.47 8.06 1xp1A1 MET 315 HA -0.01 0.11 0.54 -0.75 4.52 4.40 1xp1A1 MET 315 HB2 -0.02 0.10 0.06 -0.04 2.15 2.25 1xp1A1 MET 315 HB3 -0.01 0.01 0.14 -0.04 2.03 2.13 1xp1A1 MET 315 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.52 1xp1A1 MET 315 HG3 -0.01 -0.03 -0.15 -0.04 2.56 2.32 1xp1A1 MET 315 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.04 1xp1A1 VAL 316 H 0.01 0.36 -0.23 -0.55 8.24 7.83 1xp1A1 VAL 316 HA 0.01 0.06 0.31 -0.75 4.13 3.75 1xp1A1 VAL 316 HB 0.04 0.06 0.16 -0.04 2.12 2.34 1xp1A1 VAL 316 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1xp1A1 VAL 316 HG23 0.06 0.07 0.08 -0.04 0.95 1.11 1xp1A1 SER 317 H 0.02 0.45 -0.16 -0.55 8.46 8.22 1xp1A1 SER 317 HA 0.02 0.03 0.51 -0.75 4.49 4.29 1xp1A1 SER 317 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1xp1A1 SER 317 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 1xp1A1 ALA 318 H 0.00 0.49 -0.35 -0.55 8.40 8.00 1xp1A1 ALA 318 HA 0.01 0.02 0.51 -0.75 4.34 4.11 1xp1A1 ALA 318 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 1xp1A1 LEU 319 H 0.00 0.56 -0.15 -0.55 8.37 8.24 1xp1A1 LEU 319 HA 0.03 0.08 0.34 -0.75 4.35 4.05 1xp1A1 LEU 319 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 1xp1A1 LEU 319 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.47 1xp1A1 LEU 319 HG -0.02 0.22 0.05 -0.04 1.64 1.85 1xp1A1 LEU 319 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1xp1A1 LEU 319 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.79 1xp1A1 LEU 320 H 0.03 0.52 -0.09 -0.55 8.37 8.28 1xp1A1 LEU 320 HA 0.05 0.02 0.51 -0.75 4.35 4.18 1xp1A1 LEU 320 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1xp1A1 LEU 320 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1xp1A1 LEU 320 HG 0.02 0.31 0.07 -0.04 1.64 2.00 1xp1A1 LEU 320 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.80 1xp1A1 LEU 320 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.75 1xp1A1 ASP 321 H 0.04 0.45 -0.24 -0.55 8.40 8.10 1xp1A1 ASP 321 HA 0.05 -0.02 0.40 -0.75 4.63 4.30 1xp1A1 ASP 321 HB2 0.03 0.21 0.21 -0.04 2.71 3.11 1xp1A1 ASP 321 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 1xp1A1 ALA 322 H 0.07 0.24 -0.43 -0.55 8.40 7.74 1xp1A1 ALA 322 HA 0.10 0.05 0.48 -0.75 4.34 4.22 1xp1A1 ALA 322 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1xp1A1 GLU 323 H 0.14 0.25 -0.41 -0.55 8.60 8.03 1xp1A1 GLU 323 HA 0.15 -0.03 0.30 -0.75 4.29 3.95 1xp1A1 GLU 323 HB2 0.09 0.11 0.10 -0.04 2.09 2.36 1xp1A1 GLU 323 HB3 0.07 0.05 -0.02 -0.04 1.99 2.04 1xp1A1 GLU 323 HG2 0.09 0.12 0.12 -0.04 2.34 2.63 1xp1A1 GLU 323 HG3 0.08 -0.12 0.05 -0.04 2.34 2.32 1xp1A1 PRO 324 HA 0.10 0.15 0.60 -0.51 4.44 4.78 1xp1A1 PRO 324 HB2 -0.00 0.06 0.05 -0.04 2.28 2.34 1xp1A1 PRO 324 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 1xp1A1 PRO 324 HG2 -0.07 0.02 -0.06 -0.04 2.03 1.87 1xp1A1 PRO 324 HG3 -0.24 -0.03 0.00 -0.04 2.03 1.72 1xp1A1 PRO 324 HD2 -0.10 0.01 0.16 -0.04 3.68 3.71 1xp1A1 PRO 324 HD3 -0.31 0.13 0.14 -0.04 3.65 3.56 1xp1A1 PRO 325 HA -0.01 0.11 0.57 -0.51 4.44 4.59 1xp1A1 PRO 325 HB2 -0.10 0.04 -0.11 -0.04 2.28 2.06 1xp1A1 PRO 325 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1xp1A1 PRO 325 HG2 -0.70 -0.02 -0.00 -0.04 2.03 1.26 1xp1A1 PRO 325 HG3 -0.15 0.03 0.05 -0.04 2.03 1.92 1xp1A1 PRO 325 HD2 -0.23 0.04 0.20 -0.04 3.68 3.65 1xp1A1 PRO 325 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 1xp1A1 ILE 326 H -0.01 0.12 0.13 -0.55 8.25 7.94 1xp1A1 ILE 326 HA -0.05 0.12 0.76 -0.75 4.18 4.26 1xp1A1 ILE 326 HB -0.03 -0.06 0.17 -0.04 1.89 1.93 1xp1A1 ILE 326 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 1xp1A1 ILE 326 HG13 0.00 0.08 -0.07 -0.04 1.21 1.17 1xp1A1 ILE 326 HG23 -0.15 0.02 -0.08 -0.04 0.93 0.68 1xp1A1 ILE 326 HD13 0.02 -0.01 0.03 -0.04 0.88 0.88 1xp1A1 LEU 327 H -0.05 0.17 0.14 -0.55 8.37 8.08 1xp1A1 LEU 327 HA 0.06 0.11 0.56 -0.75 4.35 4.32 1xp1A1 LEU 327 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 1xp1A1 LEU 327 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1xp1A1 LEU 327 HG -0.10 0.13 -0.10 -0.04 1.64 1.53 1xp1A1 LEU 327 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 1xp1A1 LEU 327 HD23 -0.14 -0.00 -0.24 -0.04 0.89 0.47 1xp1A1 TYR 328 H 0.24 0.14 0.13 -0.55 8.29 8.26 1xp1A1 TYR 328 HA 0.05 0.11 1.00 -0.75 4.56 4.96 1xp1A1 TYR 328 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 1xp1A1 TYR 328 HB3 0.02 0.15 0.02 -0.04 2.98 3.13 1xp1A1 TYR 328 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1xp1A1 TYR 328 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 1xp1A1 SER 329 H 0.19 0.01 0.03 -0.55 8.46 8.14 1xp1A1 SER 329 HA 0.17 0.10 0.54 -0.75 4.49 4.54 1xp1A1 SER 329 HB2 0.20 -0.01 -0.05 -0.04 3.95 4.05 1xp1A1 SER 329 HB3 0.46 0.04 -0.07 -0.04 3.93 4.31 1xp1A1 GLU 330 H 0.18 0.16 0.07 -0.55 8.60 8.46 1xp1A1 GLU 330 HA 0.06 0.16 0.77 -0.75 4.29 4.52 1xp1A1 GLU 330 HB2 0.09 0.03 0.09 -0.04 2.09 2.26 1xp1A1 GLU 330 HB3 0.08 -0.03 0.15 -0.04 1.99 2.15 1xp1A1 GLU 330 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.29 1xp1A1 GLU 330 HG3 0.05 0.05 -0.06 -0.04 2.34 2.34 1xp1A1 TYR 331 H -0.12 0.45 0.06 -0.55 8.29 8.13 1xp1A1 TYR 331 HA 0.04 0.08 0.47 -0.75 4.56 4.39 1xp1A1 TYR 331 HB2 0.07 0.00 0.03 -0.04 3.06 3.11 1xp1A1 TYR 331 HB3 0.06 0.04 -0.17 -0.04 2.98 2.87 1xp1A1 TYR 331 HD2 0.11 -0.01 -0.44 -0.04 7.15 6.78 1xp1A1 TYR 331 HE2 0.10 0.02 -0.12 -0.04 6.85 6.81 1xp1A1 ASP 332 H 0.13 0.13 0.09 -0.55 8.40 8.21 1xp1A1 ASP 332 HA -0.08 0.19 0.59 -0.75 4.63 4.57 1xp1A1 ASP 332 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1xp1A1 ASP 332 HB3 0.06 0.00 0.15 -0.04 2.70 2.86 1xp1A1 PRO 333 HA 0.07 0.15 0.35 -0.51 4.44 4.50 1xp1A1 PRO 333 HB2 -0.05 0.02 0.11 -0.04 2.28 2.32 1xp1A1 PRO 333 HB3 -0.21 0.07 0.12 -0.04 2.02 1.96 1xp1A1 PRO 333 HG2 -0.06 0.01 -0.04 -0.04 2.03 1.90 1xp1A1 PRO 333 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 1xp1A1 PRO 333 HD2 -0.08 0.02 0.23 -0.04 3.68 3.80 1xp1A1 PRO 333 HD3 -0.23 0.36 0.37 -0.04 3.65 4.11 1xp1A1 THR 334 H 0.01 0.02 -0.51 -0.55 8.28 7.25 1xp1A1 THR 334 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1xp1A1 THR 334 HB 0.01 0.00 0.15 -0.04 4.32 4.43 1xp1A1 THR 334 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 1xp1A1 ARG 335 H 0.09 0.33 -0.24 -0.55 8.46 8.09 1xp1A1 ARG 335 HA 0.06 0.13 0.79 -0.75 4.34 4.56 1xp1A1 PRO 336 HA 0.11 0.12 0.30 -0.51 4.44 4.46 1xp1A1 PRO 336 HB2 0.07 -0.16 0.07 -0.04 2.28 2.22 1xp1A1 PRO 336 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1xp1A1 PRO 336 HG2 0.05 -0.03 -0.04 -0.04 2.03 1.97 1xp1A1 PRO 336 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1xp1A1 PRO 336 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 1xp1A1 PRO 336 HD3 0.05 0.18 0.19 -0.04 3.65 4.02 1xp1A1 PHE 337 H 0.19 0.07 0.19 -0.55 8.34 8.24 1xp1A1 PHE 337 HA -0.03 0.24 0.68 -0.75 4.62 4.76 1xp1A1 PHE 337 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 1xp1A1 PHE 337 HB3 -0.02 -0.01 0.05 -0.04 3.06 3.05 1xp1A1 PHE 337 HD2 -0.07 0.04 -0.04 -0.04 7.28 7.16 1xp1A1 PHE 337 HE2 -0.31 0.00 -0.04 -0.04 7.38 7.00 1xp1A1 PHE 337 HZ -0.15 -0.01 -0.05 -0.04 7.32 7.07 1xp1A1 SER 338 H 0.08 0.05 0.12 -0.55 8.46 8.16 1xp1A1 SER 338 HA -0.07 0.11 0.42 -0.75 4.49 4.20 1xp1A1 SER 338 HB2 -0.01 0.06 0.02 -0.04 3.95 3.98 1xp1A1 SER 338 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1xp1A1 GLU 339 H -0.03 -0.01 -0.71 -0.55 8.60 7.31 1xp1A1 GLU 339 HA -0.04 0.11 0.47 -0.75 4.29 4.08 1xp1A1 GLU 339 HB2 -0.00 -0.07 -0.06 -0.04 2.09 1.92 1xp1A1 GLU 339 HB3 0.00 0.11 -0.16 -0.04 1.99 1.90 1xp1A1 GLU 339 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 1xp1A1 GLU 339 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1xp1A1 ALA 340 H -0.21 0.49 -0.27 -0.55 8.40 7.87 1xp1A1 ALA 340 HA -0.10 0.11 0.73 -0.75 4.34 4.32 1xp1A1 ALA 340 HB3 -0.37 0.03 0.00 -0.04 1.41 1.03 1xp1A1 SER 341 H -0.10 0.16 0.13 -0.55 8.46 8.11 1xp1A1 SER 341 HA -0.12 0.21 0.83 -0.75 4.49 4.67 1xp1A1 SER 341 HB2 -0.06 0.16 0.12 -0.04 3.95 4.12 1xp1A1 SER 341 HB3 -0.06 0.01 0.22 -0.04 3.93 4.06 1xp1A1 MET 342 H -0.16 0.31 0.09 -0.55 8.47 8.16 1xp1A1 MET 342 HA -0.20 0.12 0.37 -0.75 4.52 4.05 1xp1A1 MET 342 HB2 -0.18 0.10 0.09 -0.04 2.15 2.12 1xp1A1 MET 342 HB3 -0.12 -0.02 0.06 -0.04 2.03 1.91 1xp1A1 MET 342 HG2 -0.10 -0.02 -0.15 -0.04 2.63 2.32 1xp1A1 MET 342 HG3 -0.12 -0.04 0.02 -0.04 2.56 2.39 1xp1A1 MET 342 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1xp1A1 MET 343 H -0.08 0.12 -0.11 -0.55 8.47 7.86 1xp1A1 MET 343 HA -0.05 0.12 0.34 -0.75 4.52 4.17 1xp1A1 MET 343 HB2 -0.04 0.06 0.08 -0.04 2.15 2.21 1xp1A1 MET 343 HB3 -0.04 -0.02 0.06 -0.04 2.03 1.98 1xp1A1 MET 343 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.53 1xp1A1 MET 343 HG3 -0.01 0.00 -0.17 -0.04 2.56 2.34 1xp1A1 MET 343 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 1xp1A1 GLY 344 H -0.06 0.00 -0.29 -0.55 8.43 7.54 1xp1A1 GLY 344 HA2 -0.02 0.08 0.44 -0.51 4.01 4.00 1xp1A1 GLY 344 HA3 -0.03 0.06 0.29 -0.51 4.01 3.81 1xp1A1 LEU 345 H -0.07 0.68 -0.06 -0.55 8.37 8.37 1xp1A1 LEU 345 HA 0.01 0.04 0.50 -0.75 4.35 4.14 1xp1A1 LEU 345 HB2 -0.12 0.12 0.19 -0.04 1.64 1.79 1xp1A1 LEU 345 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.45 1xp1A1 LEU 345 HG -0.10 0.00 0.01 -0.04 1.64 1.51 1xp1A1 LEU 345 HD13 -0.31 -0.01 -0.09 -0.04 0.93 0.48 1xp1A1 LEU 345 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 1xp1A1 LEU 346 H -0.08 0.58 -0.11 -0.55 8.37 8.21 1xp1A1 LEU 346 HA -0.07 0.03 0.41 -0.75 4.35 3.96 1xp1A1 LEU 346 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 1xp1A1 LEU 346 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1xp1A1 LEU 346 HG -0.23 0.14 0.03 -0.04 1.64 1.54 1xp1A1 LEU 346 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 1xp1A1 LEU 346 HD23 -0.90 -0.01 -0.05 -0.04 0.89 -0.12 1xp1A1 THR 347 H -0.01 0.80 -0.02 -0.55 8.28 8.51 1xp1A1 THR 347 HA 0.05 -0.00 0.43 -0.75 4.39 4.12 1xp1A1 THR 347 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1xp1A1 THR 347 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1xp1A1 ASN 348 H 0.02 0.58 -0.14 -0.55 8.53 8.44 1xp1A1 ASN 348 HA 0.03 0.01 0.46 -0.75 4.76 4.50 1xp1A1 ASN 348 HB2 0.04 0.14 0.22 -0.04 2.88 3.23 1xp1A1 ASN 348 HB3 0.05 -0.04 0.06 -0.04 2.79 2.81 1xp1A1 ASN 348 HD21 0.01 -0.10 0.04 -0.04 7.03 6.94 1xp1A1 ASN 348 HD22 0.01 0.52 0.12 -0.04 7.74 8.35 1xp1A1 LEU 349 H 0.05 0.45 -0.21 -0.55 8.37 8.11 1xp1A1 LEU 349 HA 0.08 0.04 0.39 -0.75 4.35 4.10 1xp1A1 LEU 349 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 1xp1A1 LEU 349 HB3 0.07 0.12 0.18 -0.04 1.64 1.96 1xp1A1 LEU 349 HG 0.11 -0.00 -0.28 -0.04 1.64 1.42 1xp1A1 LEU 349 HD13 0.08 -0.01 -0.18 -0.04 0.93 0.77 1xp1A1 LEU 349 HD23 0.15 0.06 -0.15 -0.04 0.89 0.90 1xp1A1 ALA 350 H 0.08 0.63 -0.01 -0.55 8.40 8.56 1xp1A1 ALA 350 HA 0.12 0.01 0.44 -0.75 4.34 4.15 1xp1A1 ALA 350 HB3 0.16 0.01 0.09 -0.04 1.41 1.63 1xp1A1 ASP 351 H 0.04 0.57 -0.22 -0.55 8.40 8.24 1xp1A1 ASP 351 HA -0.03 0.01 0.44 -0.75 4.63 4.30 1xp1A1 ASP 351 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 1xp1A1 ASP 351 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.63 1xp1A1 ARG 352 H 0.06 0.45 -0.22 -0.55 8.46 8.19 1xp1A1 ARG 352 HA 0.06 0.01 0.43 -0.75 4.34 4.08 1xp1A1 ARG 352 HB2 0.09 0.16 0.21 -0.04 1.90 2.32 1xp1A1 ARG 352 HB3 0.13 -0.05 0.02 -0.04 1.80 1.86 1xp1A1 ARG 352 HG2 0.07 -0.06 0.06 -0.04 1.67 1.70 1xp1A1 ARG 352 HG3 0.06 0.06 0.07 -0.04 1.67 1.81 1xp1A1 ARG 352 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 1xp1A1 ARG 352 HD3 0.07 -0.05 0.01 -0.04 3.22 3.20 1xp1A1 GLU 353 H 0.09 0.46 -0.19 -0.55 8.60 8.42 1xp1A1 GLU 353 HA 0.17 0.04 0.47 -0.75 4.29 4.21 1xp1A1 GLU 353 HB2 0.10 0.12 0.16 -0.04 2.09 2.44 1xp1A1 GLU 353 HB3 0.09 -0.06 0.01 -0.04 1.99 1.99 1xp1A1 GLU 353 HG2 0.05 -0.00 0.04 -0.04 2.34 2.39 1xp1A1 GLU 353 HG3 0.08 0.09 0.00 -0.04 2.34 2.47 1xp1A1 LEU 354 H 0.05 0.39 -0.41 -0.55 8.37 7.86 1xp1A1 LEU 354 HA 0.07 -0.01 0.29 -0.75 4.35 3.95 1xp1A1 LEU 354 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 1xp1A1 LEU 354 HB3 -0.04 0.16 0.13 -0.04 1.64 1.85 1xp1A1 LEU 354 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 1xp1A1 LEU 354 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1xp1A1 LEU 354 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.60 1xp1A1 VAL 355 H 0.01 0.34 -0.24 -0.55 8.24 7.80 1xp1A1 VAL 355 HA -0.03 0.03 0.49 -0.75 4.13 3.87 1xp1A1 VAL 355 HB -0.20 0.07 0.10 -0.04 2.12 2.05 1xp1A1 VAL 355 HG13 -0.11 -0.01 0.00 -0.04 0.97 0.82 1xp1A1 VAL 355 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 1xp1A1 HIS 356 H 0.06 0.28 -0.14 -0.55 8.41 8.06 1xp1A1 HIS 356 HA 0.07 0.04 0.54 -0.75 4.63 4.52 1xp1A1 HIS 356 HB2 0.05 0.12 0.16 -0.04 3.26 3.54 1xp1A1 HIS 356 HB3 0.06 -0.01 0.12 -0.04 3.20 3.33 1xp1A1 HIS 356 HD2 0.06 0.02 0.06 -0.04 6.97 7.07 1xp1A1 HIS 356 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.70 1xp1A1 MET 357 H 0.13 0.46 -0.29 -0.55 8.47 8.23 1xp1A1 MET 357 HA 0.21 0.04 0.41 -0.75 4.52 4.43 1xp1A1 MET 357 HB2 0.09 0.04 0.04 -0.04 2.15 2.27 1xp1A1 MET 357 HB3 0.12 0.10 0.14 -0.04 2.03 2.36 1xp1A1 MET 357 HG2 0.29 -0.03 -0.15 -0.04 2.63 2.70 1xp1A1 MET 357 HG3 0.08 -0.01 0.01 -0.04 2.56 2.59 1xp1A1 MET 357 HE3 0.13 0.03 -0.02 -0.04 2.10 2.21 1xp1A1 ILE 358 H 0.09 0.48 -0.14 -0.55 8.25 8.13 1xp1A1 ILE 358 HA 0.07 -0.03 0.42 -0.75 4.18 3.88 1xp1A1 ILE 358 HB 0.03 0.18 0.18 -0.04 1.89 2.24 1xp1A1 ILE 358 HG12 0.05 -0.03 0.03 -0.04 1.49 1.50 1xp1A1 ILE 358 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 1xp1A1 ILE 358 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1xp1A1 ILE 358 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.82 1xp1A1 ASN 359 H 0.08 0.39 -0.23 -0.55 8.53 8.23 1xp1A1 ASN 359 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 1xp1A1 ASN 359 HB2 0.13 0.16 0.23 -0.04 2.88 3.36 1xp1A1 ASN 359 HB3 0.11 0.00 -0.01 -0.04 2.79 2.85 1xp1A1 ASN 359 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.86 1xp1A1 ASN 359 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 1xp1A1 TRP 360 H 0.31 0.59 -0.11 -0.55 7.97 8.21 1xp1A1 TRP 360 HA -0.01 0.14 0.41 -0.75 4.62 4.41 1xp1A1 TRP 360 HB2 0.01 0.07 0.10 -0.04 3.23 3.38 1xp1A1 TRP 360 HB3 -0.01 0.01 0.22 -0.04 3.23 3.41 1xp1A1 TRP 360 HD1 -0.03 0.30 -0.31 -0.04 7.22 7.14 1xp1A1 TRP 360 HE1 -0.11 -0.02 -0.12 -0.04 10.20 9.91 1xp1A1 TRP 360 HE3 -0.09 0.19 0.05 -0.04 7.59 7.70 1xp1A1 TRP 360 HZ2 -0.17 -0.06 -0.25 -0.04 7.44 6.93 1xp1A1 TRP 360 HZ3 -0.13 -0.06 -0.05 -0.04 7.13 6.86 1xp1A1 TRP 360 HH2 -0.13 0.06 -0.12 -0.04 7.19 6.96 1xp1A1 ALA 361 H 0.08 0.64 -0.16 -0.55 8.40 8.41 1xp1A1 ALA 361 HA -1.41 -0.03 0.31 -0.75 4.34 2.45 1xp1A1 ALA 361 HB3 -0.67 -0.00 0.08 -0.04 1.41 0.77 1xp1A1 LYS 362 H -0.12 0.54 -0.28 -0.55 8.42 8.00 1xp1A1 LYS 362 HA 0.15 -0.10 0.39 -0.75 4.32 4.01 1xp1A1 LYS 362 HB2 0.00 0.16 0.09 -0.04 1.87 2.08 1xp1A1 LYS 362 HB3 0.04 -0.11 0.11 -0.04 1.79 1.78 1xp1A1 LYS 362 HG2 0.16 -0.14 0.02 -0.04 1.46 1.45 1xp1A1 LYS 362 HG3 0.04 0.52 0.13 -0.04 1.46 2.10 1xp1A1 LYS 362 HD2 0.04 -0.07 0.04 -0.04 1.69 1.67 1xp1A1 LYS 362 HD3 0.05 -0.02 0.02 -0.04 1.68 1.70 1xp1A1 LYS 362 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1xp1A1 LYS 362 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1xp1A1 ARG 363 H -0.25 0.55 -0.53 -0.55 8.46 7.69 1xp1A1 ARG 363 HA -0.07 0.05 0.74 -0.75 4.34 4.31 1xp1A1 ARG 363 HB2 -0.12 0.17 0.12 -0.04 1.90 2.03 1xp1A1 ARG 363 HB3 -0.05 -0.09 0.10 -0.04 1.80 1.71 1xp1A1 ARG 363 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.44 1xp1A1 ARG 363 HG3 -0.01 0.20 -0.05 -0.04 1.67 1.76 1xp1A1 ARG 363 HD2 0.03 -0.08 -0.05 -0.04 3.22 3.08 1xp1A1 ARG 363 HD3 0.05 0.10 -0.03 -0.04 3.22 3.31 1xp1A1 VAL 364 H -0.45 0.39 -0.18 -0.55 8.24 7.45 1xp1A1 VAL 364 HA -0.26 0.07 0.56 -0.75 4.13 3.74 1xp1A1 VAL 364 HB -0.47 0.10 0.18 -0.04 2.12 1.89 1xp1A1 VAL 364 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 1xp1A1 VAL 364 HG23 -1.16 0.03 -0.01 -0.04 0.95 -0.23 1xp1A1 PRO 365 HA -0.01 -0.00 0.39 -0.51 4.44 4.30 1xp1A1 PRO 365 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.33 1xp1A1 PRO 365 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1xp1A1 PRO 365 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.05 1xp1A1 PRO 365 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 1xp1A1 PRO 365 HD2 -0.09 0.03 0.19 -0.04 3.68 3.78 1xp1A1 PRO 365 HD3 -0.09 0.32 0.27 -0.04 3.65 4.11 1xp1A1 GLY 366 H 0.05 0.13 0.16 -0.55 8.43 8.22 1xp1A1 GLY 366 HA2 0.21 -0.05 0.32 -0.51 4.01 3.98 1xp1A1 GLY 366 HA3 0.10 0.19 0.63 -0.51 4.01 4.42 1xp1A1 PHE 367 H 0.14 0.58 -0.31 -0.55 8.34 8.20 1xp1A1 PHE 367 HA 0.01 0.00 0.31 -0.75 4.62 4.19 1xp1A1 PHE 367 HB2 -0.14 0.02 0.06 -0.04 3.15 3.04 1xp1A1 PHE 367 HB3 -0.12 0.16 0.12 -0.04 3.06 3.19 1xp1A1 PHE 367 HD2 -0.06 0.02 -0.20 -0.04 7.28 7.00 1xp1A1 PHE 367 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 1xp1A1 PHE 367 HZ 0.01 0.10 0.02 -0.04 7.32 7.41 1xp1A1 VAL 368 H 0.09 0.23 -0.06 -0.55 8.24 7.95 1xp1A1 VAL 368 HA -0.14 0.11 0.34 -0.75 4.13 3.68 1xp1A1 VAL 368 HB -0.02 -0.02 0.12 -0.04 2.12 2.17 1xp1A1 VAL 368 HG13 0.09 0.04 0.10 -0.04 0.97 1.16 1xp1A1 VAL 368 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1xp1A1 ASP 369 H -0.04 0.17 -0.70 -0.55 8.40 7.28 1xp1A1 ASP 369 HA -0.11 0.10 0.66 -0.75 4.63 4.53 1xp1A1 ASP 369 HB2 -0.25 0.15 0.04 -0.04 2.71 2.61 1xp1A1 ASP 369 HB3 -0.27 -0.07 0.08 -0.04 2.70 2.40 1xp1A1 LEU 370 H -0.19 0.44 -0.23 -0.55 8.37 7.84 1xp1A1 LEU 370 HA -0.17 -0.05 0.56 -0.75 4.35 3.95 1xp1A1 LEU 370 HB2 -0.39 0.29 0.09 -0.04 1.64 1.59 1xp1A1 LEU 370 HB3 -0.20 -0.18 0.03 -0.04 1.64 1.25 1xp1A1 LEU 370 HG -0.05 0.14 0.06 -0.04 1.64 1.75 1xp1A1 LEU 370 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1xp1A1 LEU 370 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.80 1xp1A1 THR 371 H -0.12 0.01 0.12 -0.55 8.28 7.75 1xp1A1 THR 371 HA -0.07 0.22 0.56 -0.75 4.39 4.35 1xp1A1 THR 371 HB 0.00 -0.05 0.12 -0.04 4.32 4.36 1xp1A1 THR 371 HG23 -0.05 0.03 0.05 -0.04 1.22 1.21 1xp1A1 LEU 372 H -0.02 0.18 0.15 -0.55 8.37 8.13 1xp1A1 LEU 372 HA -0.06 0.21 0.34 -0.75 4.35 4.09 1xp1A1 LEU 372 HB2 -0.00 0.01 0.16 -0.04 1.64 1.76 1xp1A1 LEU 372 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.58 1xp1A1 LEU 372 HG -0.02 -0.02 -0.06 -0.04 1.64 1.50 1xp1A1 LEU 372 HD13 -0.03 0.06 -0.06 -0.04 0.93 0.86 1xp1A1 LEU 372 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1xp1A1 HIS 373 H 0.14 0.07 -0.11 -0.55 8.41 7.96 1xp1A1 HIS 373 HA 0.11 0.10 0.41 -0.75 4.63 4.50 1xp1A1 HIS 373 HB2 0.12 0.05 0.07 -0.04 3.26 3.46 1xp1A1 HIS 373 HB3 0.04 -0.06 0.05 -0.04 3.20 3.18 1xp1A1 HIS 373 HD2 0.01 -0.03 -0.16 -0.04 6.97 6.75 1xp1A1 HIS 373 HE1 0.17 0.03 -0.01 -0.04 7.75 7.90 1xp1A1 ASP 374 H 0.01 0.08 -0.37 -0.55 8.40 7.58 1xp1A1 ASP 374 HA 0.07 0.05 0.43 -0.75 4.63 4.42 1xp1A1 ASP 374 HB2 -0.11 0.02 0.08 -0.04 2.71 2.67 1xp1A1 ASP 374 HB3 -0.04 0.10 -0.04 -0.04 2.70 2.69 1xp1A1 GLN 375 H -0.11 0.52 -0.22 -0.55 8.47 8.11 1xp1A1 GLN 375 HA -0.21 0.07 0.39 -0.75 4.36 3.85 1xp1A1 GLN 375 HB2 -0.13 0.06 0.08 -0.04 2.15 2.13 1xp1A1 GLN 375 HB3 -0.00 -0.01 -0.08 -0.04 2.02 1.89 1xp1A1 GLN 375 HG2 -1.99 0.01 -0.09 -0.04 2.40 0.29 1xp1A1 GLN 375 HG3 -0.53 0.00 -0.13 -0.04 2.39 1.69 1xp1A1 GLN 375 HE21 -0.13 -0.01 -0.06 -0.04 6.97 6.73 1xp1A1 GLN 375 HE22 -0.25 0.25 -0.28 -0.04 7.69 7.37 1xp1A1 VAL 376 H -0.04 0.47 -0.25 -0.55 8.24 7.87 1xp1A1 VAL 376 HA -0.03 0.06 0.30 -0.75 4.13 3.70 1xp1A1 VAL 376 HB -0.25 0.09 0.13 -0.04 2.12 2.05 1xp1A1 VAL 376 HG13 -0.68 -0.03 -0.10 -0.04 0.97 0.12 1xp1A1 VAL 376 HG23 -0.27 0.08 -0.08 -0.04 0.95 0.64 1xp1A1 HIS 377 H 0.08 0.46 -0.15 -0.55 8.41 8.25 1xp1A1 HIS 377 HA 0.07 -0.03 0.37 -0.75 4.63 4.28 1xp1A1 HIS 377 HB2 -0.04 -0.03 0.11 -0.04 3.26 3.26 1xp1A1 HIS 377 HB3 0.16 0.16 0.16 -0.04 3.20 3.63 1xp1A1 HIS 377 HD2 -0.75 0.02 -0.25 -0.04 6.97 5.94 1xp1A1 HIS 377 HE1 -0.08 0.07 -0.08 -0.04 7.75 7.61 1xp1A1 LEU 378 H 0.22 0.55 -0.18 -0.55 8.37 8.41 1xp1A1 LEU 378 HA 0.01 -0.06 0.36 -0.75 4.35 3.90 1xp1A1 LEU 378 HB2 0.36 0.07 0.12 -0.04 1.64 2.15 1xp1A1 LEU 378 HB3 0.21 0.24 0.05 -0.04 1.64 2.11 1xp1A1 LEU 378 HG 0.39 0.08 0.03 -0.04 1.64 2.09 1xp1A1 LEU 378 HD13 0.28 -0.00 -0.05 -0.04 0.93 1.12 1xp1A1 LEU 378 HD23 0.17 -0.00 -0.11 -0.04 0.89 0.90 1xp1A1 LEU 379 H 0.17 0.49 -0.18 -0.55 8.37 8.31 1xp1A1 LEU 379 HA 0.15 0.02 0.50 -0.75 4.35 4.27 1xp1A1 LEU 379 HB2 0.13 0.15 0.15 -0.04 1.64 2.02 1xp1A1 LEU 379 HB3 0.12 -0.06 -0.03 -0.04 1.64 1.62 1xp1A1 LEU 379 HG 0.11 0.02 -0.01 -0.04 1.64 1.72 1xp1A1 LEU 379 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 1xp1A1 LEU 379 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.92 1xp1A1 GLU 380 H 0.06 0.69 -0.10 -0.55 8.60 8.70 1xp1A1 GLU 380 HA 0.22 -0.02 0.40 -0.75 4.29 4.12 1xp1A1 GLU 380 HB2 0.07 -0.04 0.04 -0.04 2.09 2.12 1xp1A1 GLU 380 HB3 0.00 0.12 0.11 -0.04 1.99 2.18 1xp1A1 GLU 380 HG2 0.07 0.05 -0.18 -0.04 2.34 2.24 1xp1A1 GLU 380 HG3 0.16 -0.04 0.04 -0.04 2.34 2.46 1xp1A1 CYS 381 H -0.07 0.47 -0.34 -0.55 8.50 8.01 1xp1A1 CYS 381 HA -0.05 0.06 0.59 -0.75 4.58 4.43 1xp1A1 CYS 381 HB2 -0.17 0.13 0.11 -0.04 2.97 3.00 1xp1A1 CYS 381 HB3 -0.12 -0.04 -0.17 -0.04 2.97 2.60 1xp1A1 ALA 382 H 0.06 0.43 -0.10 -0.55 8.40 8.24 1xp1A1 ALA 382 HA -0.08 0.07 0.64 -0.75 4.34 4.23 1xp1A1 ALA 382 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1xp1A1 TRP 383 H 0.24 0.47 -0.10 -0.55 7.97 8.02 1xp1A1 TRP 383 HA 0.02 0.03 0.16 -0.75 4.62 4.08 1xp1A1 TRP 383 HB2 0.02 -0.04 0.05 -0.04 3.23 3.23 1xp1A1 TRP 383 HB3 0.02 0.19 0.12 -0.04 3.23 3.52 1xp1A1 TRP 383 HD1 0.00 0.23 0.10 -0.04 7.22 7.51 1xp1A1 TRP 383 HE1 0.01 0.02 0.04 -0.04 10.20 10.23 1xp1A1 TRP 383 HE3 0.03 -0.02 -0.25 -0.04 7.59 7.30 1xp1A1 TRP 383 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 1xp1A1 TRP 383 HZ3 0.04 -0.01 -0.07 -0.04 7.13 7.05 1xp1A1 TRP 383 HH2 0.04 0.00 -0.05 -0.04 7.19 7.14 1xp1A1 LEU 384 H -1.17 0.18 -0.22 -0.55 8.37 6.61 1xp1A1 LEU 384 HA -0.51 0.11 0.48 -0.75 4.35 3.68 1xp1A1 LEU 384 HB2 -2.02 0.04 0.04 -0.04 1.64 -0.34 1xp1A1 LEU 384 HB3 -0.75 0.02 0.06 -0.04 1.64 0.93 1xp1A1 LEU 384 HG -0.29 -0.03 -0.13 -0.04 1.64 1.15 1xp1A1 LEU 384 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 1xp1A1 LEU 384 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.57 1xp1A1 GLU 385 H -0.29 0.15 -0.13 -0.55 8.60 7.79 1xp1A1 GLU 385 HA -0.10 0.02 0.44 -0.75 4.29 3.90 1xp1A1 GLU 385 HB2 -0.08 0.18 0.12 -0.04 2.09 2.27 1xp1A1 GLU 385 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.80 1xp1A1 GLU 385 HG2 -0.08 0.03 -0.16 -0.04 2.34 2.09 1xp1A1 GLU 385 HG3 -0.14 -0.02 0.07 -0.04 2.34 2.21 1xp1A1 ILE 386 H -0.05 0.61 -0.26 -0.55 8.25 7.99 1xp1A1 ILE 386 HA -0.08 0.00 0.38 -0.75 4.18 3.73 1xp1A1 ILE 386 HB 0.03 0.10 0.07 -0.04 1.89 2.05 1xp1A1 ILE 386 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 1xp1A1 ILE 386 HG13 0.02 -0.00 -0.06 -0.04 1.21 1.12 1xp1A1 ILE 386 HG23 -0.28 -0.00 -0.13 -0.04 0.93 0.48 1xp1A1 ILE 386 HD13 0.23 -0.01 -0.14 -0.04 0.88 0.92 1xp1A1 LEU 387 H 0.03 0.56 0.00 -0.55 8.37 8.41 1xp1A1 LEU 387 HA 0.03 0.05 0.41 -0.75 4.35 4.08 1xp1A1 LEU 387 HB2 0.07 0.06 0.17 -0.04 1.64 1.90 1xp1A1 LEU 387 HB3 0.11 -0.06 0.00 -0.04 1.64 1.65 1xp1A1 LEU 387 HG 0.29 0.18 0.10 -0.04 1.64 2.17 1xp1A1 LEU 387 HD13 0.38 -0.02 -0.00 -0.04 0.93 1.25 1xp1A1 LEU 387 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.96 1xp1A1 MET 388 H -0.03 0.66 -0.23 -0.55 8.47 8.32 1xp1A1 MET 388 HA -0.00 -0.00 0.38 -0.75 4.52 4.14 1xp1A1 MET 388 HB2 -0.04 0.10 0.14 -0.04 2.15 2.32 1xp1A1 MET 388 HB3 -0.03 -0.08 -0.01 -0.04 2.03 1.87 1xp1A1 MET 388 HG2 -0.01 -0.07 -0.04 -0.04 2.63 2.48 1xp1A1 MET 388 HG3 -0.05 0.16 0.01 -0.04 2.56 2.63 1xp1A1 MET 388 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.96 1xp1A1 ILE 389 H 0.03 0.70 -0.01 -0.55 8.25 8.42 1xp1A1 ILE 389 HA 0.18 -0.03 0.41 -0.75 4.18 3.99 1xp1A1 ILE 389 HB 0.11 0.00 0.09 -0.04 1.89 2.05 1xp1A1 ILE 389 HG12 0.52 -0.00 -0.07 -0.04 1.49 1.89 1xp1A1 ILE 389 HG13 0.49 -0.05 0.03 -0.04 1.21 1.63 1xp1A1 ILE 389 HG23 0.01 0.05 0.02 -0.04 0.93 0.96 1xp1A1 ILE 389 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.81 1xp1A1 GLY 390 H 0.09 0.47 -0.37 -0.55 8.43 8.07 1xp1A1 GLY 390 HA2 0.31 -0.00 0.42 -0.51 4.01 4.23 1xp1A1 GLY 390 HA3 0.10 0.12 0.28 -0.51 4.01 4.00 1xp1A1 LEU 391 H 0.03 0.52 -0.08 -0.55 8.37 8.29 1xp1A1 LEU 391 HA -0.09 0.11 0.41 -0.75 4.35 4.03 1xp1A1 LEU 391 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 1xp1A1 LEU 391 HB3 -0.08 0.09 0.17 -0.04 1.64 1.78 1xp1A1 LEU 391 HG -0.35 -0.04 -0.32 -0.04 1.64 0.89 1xp1A1 LEU 391 HD13 -0.64 -0.01 -0.25 -0.04 0.93 -0.01 1xp1A1 LEU 391 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.33 1xp1A1 VAL 392 H 0.03 0.65 -0.08 -0.55 8.24 8.28 1xp1A1 VAL 392 HA -0.09 0.01 0.40 -0.75 4.13 3.69 1xp1A1 VAL 392 HB -0.14 -0.08 -0.05 -0.04 2.12 1.81 1xp1A1 VAL 392 HG13 -0.10 0.06 0.02 -0.04 0.97 0.91 1xp1A1 VAL 392 HG23 0.27 0.01 0.03 -0.04 0.95 1.23 1xp1A1 TRP 393 H 0.26 0.57 -0.31 -0.55 7.97 7.95 1xp1A1 TRP 393 HA -0.05 -0.01 0.45 -0.75 4.62 4.25 1xp1A1 TRP 393 HB2 -0.58 -0.04 0.08 -0.04 3.23 2.64 1xp1A1 TRP 393 HB3 -0.47 0.18 0.18 -0.04 3.23 3.08 1xp1A1 TRP 393 HD1 -0.50 0.08 -0.09 -0.04 7.22 6.66 1xp1A1 TRP 393 HE1 -0.28 0.00 -0.06 -0.04 10.20 9.81 1xp1A1 TRP 393 HE3 -0.32 -0.00 -0.05 -0.04 7.59 7.17 1xp1A1 TRP 393 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 1xp1A1 TRP 393 HZ3 -0.17 0.09 -0.36 -0.04 7.13 6.65 1xp1A1 TRP 393 HH2 -0.10 -0.12 -0.12 -0.04 7.19 6.80 1xp1A1 ARG 394 H -0.06 0.53 -0.07 -0.55 8.46 8.31 1xp1A1 ARG 394 HA -0.52 0.07 0.52 -0.75 4.34 3.65 1xp1A1 ARG 394 HB2 -0.14 -0.06 0.09 -0.04 1.90 1.75 1xp1A1 ARG 394 HB3 -0.12 -0.04 0.06 -0.04 1.80 1.67 1xp1A1 ARG 394 HG2 -0.04 0.29 0.16 -0.04 1.67 2.04 1xp1A1 ARG 394 HG3 -0.13 0.08 0.01 -0.04 1.67 1.60 1xp1A1 ARG 394 HD2 -0.09 -0.11 -0.06 -0.04 3.22 2.93 1xp1A1 ARG 394 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1xp1A1 SER 395 H -0.15 0.35 -0.51 -0.55 8.46 7.60 1xp1A1 SER 395 HA -0.04 0.07 0.72 -0.75 4.49 4.49 1xp1A1 SER 395 HB2 -0.15 0.07 0.13 -0.04 3.95 3.97 1xp1A1 SER 395 HB3 -0.14 0.23 0.24 -0.04 3.93 4.22 1xp1A1 MET 396 H -0.24 0.38 -0.34 -0.55 8.47 7.71 1xp1A1 MET 396 HA -0.10 0.01 0.26 -0.75 4.52 3.94 1xp1A1 MET 396 HB2 -0.23 0.11 0.18 -0.04 2.15 2.17 1xp1A1 MET 396 HB3 -0.45 -0.01 0.06 -0.04 2.03 1.59 1xp1A1 MET 396 HG2 -0.18 -0.02 -0.18 -0.04 2.63 2.21 1xp1A1 MET 396 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 1xp1A1 MET 396 HE3 0.10 0.03 0.02 -0.04 2.10 2.21 1xp1A1 GLU 397 H -0.31 0.17 -0.36 -0.55 8.60 7.56 1xp1A1 GLU 397 HA -0.25 0.11 0.57 -0.75 4.29 3.96 1xp1A1 GLU 397 HB2 -0.54 0.05 -0.00 -0.04 2.09 1.55 1xp1A1 GLU 397 HB3 -0.41 -0.03 0.18 -0.04 1.99 1.68 1xp1A1 GLU 397 HG2 -0.24 0.00 0.00 -0.04 2.34 2.06 1xp1A1 GLU 397 HG3 -0.35 -0.01 -0.03 -0.04 2.34 1.91 1xp1A1 HIS 398 H -0.12 0.62 -0.61 -0.55 8.41 7.77 1xp1A1 HIS 398 HA -0.08 0.14 0.82 -0.75 4.63 4.76 1xp1A1 HIS 398 HB2 -0.12 0.08 0.08 -0.04 3.26 3.27 1xp1A1 HIS 398 HB3 -0.08 -0.09 0.01 -0.04 3.20 2.99 1xp1A1 HIS 398 HD2 -0.17 0.19 -0.07 -0.04 6.97 6.88 1xp1A1 HIS 398 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.54 1xp1A1 PRO 399 HA -0.04 -0.00 0.44 -0.51 4.44 4.33 1xp1A1 PRO 399 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.24 1xp1A1 PRO 399 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1xp1A1 PRO 399 HG2 -0.05 0.01 0.03 -0.04 2.03 1.97 1xp1A1 PRO 399 HG3 -0.06 0.08 0.06 -0.04 2.03 2.07 1xp1A1 PRO 399 HD2 -0.08 0.15 -0.07 -0.04 3.68 3.64 1xp1A1 PRO 399 HD3 -0.12 0.16 -0.34 -0.04 3.65 3.32 1xp1A1 GLY 400 H -0.03 0.14 0.19 -0.55 8.43 8.18 1xp1A1 GLY 400 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.78 1xp1A1 GLY 400 HA3 -0.01 0.04 0.43 -0.51 4.01 3.97 1xp1A1 LYS 401 H -0.03 0.71 -0.21 -0.55 8.42 8.34 1xp1A1 LYS 401 HA -0.03 0.13 1.07 -0.75 4.32 4.74 1xp1A1 LYS 401 HB2 -0.02 0.11 -0.14 -0.04 1.87 1.77 1xp1A1 LYS 401 HB3 -0.06 -0.07 -0.21 -0.04 1.79 1.41 1xp1A1 LYS 401 HG2 0.00 -0.13 -0.32 -0.04 1.46 0.97 1xp1A1 LYS 401 HG3 -0.00 -0.02 -0.63 -0.04 1.46 0.77 1xp1A1 LYS 401 HD2 0.01 0.07 -0.18 -0.04 1.69 1.55 1xp1A1 LYS 401 HD3 -0.03 -0.03 -0.20 -0.04 1.68 1.37 1xp1A1 LYS 401 HE2 0.00 -0.04 -0.13 -0.04 2.99 2.79 1xp1A1 LYS 401 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 1xp1A1 LEU 402 H -0.14 0.74 0.30 -0.55 8.37 8.73 1xp1A1 LEU 402 HA -0.30 0.19 0.85 -0.75 4.35 4.34 1xp1A1 LEU 402 HB2 -0.56 -0.06 0.13 -0.04 1.64 1.10 1xp1A1 LEU 402 HB3 -0.96 0.03 -0.07 -0.04 1.64 0.60 1xp1A1 LEU 402 HG -0.31 -0.04 -0.25 -0.04 1.64 1.00 1xp1A1 LEU 402 HD13 -0.81 -0.00 -0.07 -0.04 0.93 0.01 1xp1A1 LEU 402 HD23 -0.30 0.03 -0.21 -0.04 0.89 0.36 1xp1A1 LEU 403 H -0.27 0.26 -0.03 -0.55 8.37 7.78 1xp1A1 LEU 403 HA -0.18 0.09 0.64 -0.75 4.35 4.14 1xp1A1 LEU 403 HB2 -0.27 0.04 -0.07 -0.04 1.64 1.30 1xp1A1 LEU 403 HB3 -0.18 0.02 -0.12 -0.04 1.64 1.32 1xp1A1 LEU 403 HG -0.17 -0.07 -0.34 -0.04 1.64 1.02 1xp1A1 LEU 403 HD13 -0.24 0.01 -0.20 -0.04 0.93 0.45 1xp1A1 LEU 403 HD23 -0.29 0.02 -0.07 -0.04 0.89 0.51 1xp1A1 PHE 404 H 0.01 0.40 0.17 -0.55 8.34 8.38 1xp1A1 PHE 404 HA -0.06 0.01 0.34 -0.75 4.62 4.15 1xp1A1 PHE 404 HB2 -0.01 0.11 0.15 -0.04 3.15 3.36 1xp1A1 PHE 404 HB3 0.00 -0.05 -0.02 -0.04 3.06 2.95 1xp1A1 PHE 404 HD2 -0.03 0.06 0.00 -0.04 7.28 7.27 1xp1A1 PHE 404 HE2 -0.22 -0.02 -0.06 -0.04 7.38 7.03 1xp1A1 PHE 404 HZ -0.46 -0.04 -0.08 -0.04 7.32 6.69 1xp1A1 ALA 405 H 0.06 0.46 -0.01 -0.55 8.40 8.37 1xp1A1 ALA 405 HA -0.12 0.27 0.42 -0.75 4.34 4.16 1xp1A1 ALA 405 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.33 1xp1A1 PRO 406 HA -0.15 0.11 0.31 -0.51 4.44 4.20 1xp1A1 PRO 406 HB2 -0.33 0.00 -0.04 -0.04 2.28 1.87 1xp1A1 PRO 406 HB3 -0.11 0.05 0.07 -0.04 2.02 1.98 1xp1A1 PRO 406 HG2 -0.96 0.07 -0.04 -0.04 2.03 1.07 1xp1A1 PRO 406 HG3 -0.28 0.06 0.02 -0.04 2.03 1.79 1xp1A1 PRO 406 HD2 -0.82 0.16 0.16 -0.04 3.68 3.15 1xp1A1 PRO 406 HD3 -0.32 0.22 0.12 -0.04 3.65 3.62 1xp1A1 ASN 407 H -0.05 0.03 -0.47 -0.55 8.53 7.49 1xp1A1 ASN 407 HA 0.09 0.23 0.84 -0.75 4.76 5.17 1xp1A1 ASN 407 HB2 0.18 0.02 0.16 -0.04 2.88 3.20 1xp1A1 ASN 407 HB3 0.29 0.03 -0.01 -0.04 2.79 3.05 1xp1A1 ASN 407 HD21 0.18 0.36 0.07 -0.04 7.03 7.60 1xp1A1 ASN 407 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 1xp1A1 LEU 408 H 0.02 0.85 -0.39 -0.55 8.37 8.30 1xp1A1 LEU 408 HA 0.08 0.11 0.47 -0.75 4.35 4.25 1xp1A1 LEU 408 HB2 0.18 0.07 -0.20 -0.04 1.64 1.64 1xp1A1 LEU 408 HB3 0.14 -0.09 0.07 -0.04 1.64 1.72 1xp1A1 LEU 408 HG 0.14 -0.03 -0.12 -0.04 1.64 1.59 1xp1A1 LEU 408 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 1xp1A1 LEU 408 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1xp1A1 LEU 409 H 0.00 0.21 -0.03 -0.55 8.37 8.01 1xp1A1 LEU 409 HA -0.02 0.27 0.94 -0.75 4.35 4.78 1xp1A1 LEU 409 HB2 -0.13 0.06 -0.06 -0.04 1.64 1.47 1xp1A1 LEU 409 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.59 1xp1A1 LEU 409 HG -0.08 -0.05 -0.29 -0.04 1.64 1.17 1xp1A1 LEU 409 HD13 -0.23 0.07 -0.37 -0.04 0.93 0.37 1xp1A1 LEU 409 HD23 -0.23 0.01 -0.09 -0.04 0.89 0.54 1xp1A1 LEU 410 H 0.09 0.60 0.29 -0.55 8.37 8.80 1xp1A1 LEU 410 HA 0.12 0.12 0.93 -0.75 4.35 4.76 1xp1A1 LEU 410 HB2 0.39 0.01 0.04 -0.04 1.64 2.03 1xp1A1 LEU 410 HB3 0.36 -0.01 0.00 -0.04 1.64 1.95 1xp1A1 LEU 410 HG 0.28 0.01 -0.30 -0.04 1.64 1.59 1xp1A1 LEU 410 HD13 0.13 0.00 -0.10 -0.04 0.93 0.93 1xp1A1 LEU 410 HD23 0.18 0.05 -0.22 -0.04 0.89 0.86 1xp1A1 ASP 411 H 0.12 0.07 0.18 -0.55 8.40 8.23 1xp1A1 ASP 411 HA 0.07 0.42 0.96 -0.75 4.63 5.33 1xp1A1 ASP 411 HB2 0.05 -0.02 0.24 -0.04 2.71 2.94 1xp1A1 ASP 411 HB3 0.04 0.14 0.08 -0.04 2.70 2.92 1xp1A1 ARG 412 H 0.10 0.29 0.19 -0.55 8.46 8.49 1xp1A1 ARG 412 HA 0.35 0.09 0.26 -0.75 4.34 4.29 1xp1A1 ARG 412 HB2 0.11 0.02 0.06 -0.04 1.90 2.04 1xp1A1 ARG 412 HB3 0.10 0.10 0.11 -0.04 1.80 2.08 1xp1A1 ARG 412 HG2 0.05 -0.06 0.12 -0.04 1.67 1.74 1xp1A1 ARG 412 HG3 0.04 -0.01 -0.15 -0.04 1.67 1.51 1xp1A1 ARG 412 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 1xp1A1 ARG 412 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 1xp1A1 ASN 413 H 0.06 0.15 -0.05 -0.55 8.53 8.14 1xp1A1 ASN 413 HA 0.00 0.07 0.42 -0.75 4.76 4.50 1xp1A1 ASN 413 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 1xp1A1 ASN 413 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 1xp1A1 ASN 413 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 1xp1A1 ASN 413 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1xp1A1 GLN 414 H 0.10 0.19 -0.47 -0.55 8.47 7.74 1xp1A1 GLN 414 HA 0.04 0.09 0.49 -0.75 4.36 4.23 1xp1A1 GLN 414 HB2 0.21 0.12 0.11 -0.04 2.15 2.54 1xp1A1 GLN 414 HB3 0.16 0.02 0.09 -0.04 2.02 2.25 1xp1A1 GLN 414 HG2 0.11 0.04 0.02 -0.04 2.40 2.53 1xp1A1 GLN 414 HG3 0.09 -0.10 0.00 -0.04 2.39 2.34 1xp1A1 GLN 414 HE21 0.00 0.11 0.04 -0.04 6.97 7.09 1xp1A1 GLN 414 HE22 0.14 -0.01 0.02 -0.04 7.69 7.79 1xp1A1 GLY 415 H -0.07 0.55 -0.36 -0.55 8.43 8.00 1xp1A1 GLY 415 HA2 -0.70 0.11 0.59 -0.51 4.01 3.50 1xp1A1 GLY 415 HA3 -1.11 0.02 0.23 -0.51 4.01 2.64 1xp1A1 LYS 416 H -0.12 0.35 -0.12 -0.55 8.42 7.98 1xp1A1 LYS 416 HA -0.11 -0.06 0.39 -0.75 4.32 3.79 1xp1A1 LYS 416 HB2 -0.05 0.19 0.10 -0.04 1.87 2.08 1xp1A1 LYS 416 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.75 1xp1A1 LYS 416 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.34 1xp1A1 LYS 416 HG3 -0.05 0.04 0.06 -0.04 1.46 1.48 1xp1A1 LYS 416 HD2 -0.02 0.03 0.06 -0.04 1.69 1.73 1xp1A1 LYS 416 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1xp1A1 LYS 416 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xp1A1 LYS 416 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1xp1A1 CYS 417 H -0.10 0.17 -0.63 -0.55 8.50 7.40 1xp1A1 CYS 417 HA -0.06 0.03 0.41 -0.75 4.58 4.21 1xp1A1 CYS 417 HB2 -0.10 0.07 0.01 -0.04 2.97 2.91 1xp1A1 CYS 417 HB3 -0.08 -0.05 0.08 -0.04 2.97 2.88 1xp1A1 VAL 418 H -0.14 0.52 -0.36 -0.55 8.24 7.72 1xp1A1 VAL 418 HA -0.04 0.18 1.07 -0.75 4.13 4.57 1xp1A1 VAL 418 HB -0.08 0.01 0.08 -0.04 2.12 2.08 1xp1A1 VAL 418 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 1xp1A1 VAL 418 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1xp1A1 GLU 419 H -0.01 0.16 0.14 -0.55 8.60 8.34 1xp1A1 GLU 419 HA -0.00 -0.01 0.47 -0.75 4.29 4.00 1xp1A1 GLU 419 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 1xp1A1 GLU 419 HB3 0.02 0.04 0.16 -0.04 1.99 2.16 1xp1A1 GLU 419 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1xp1A1 GLU 419 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1xp1A1 GLY 420 H -0.01 0.10 0.25 -0.55 8.43 8.23 1xp1A1 GLY 420 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.79 1xp1A1 GLY 420 HA3 0.08 0.19 0.48 -0.51 4.01 4.25 1xp1A1 MET 421 H -0.10 0.66 -0.14 -0.55 8.47 8.35 1xp1A1 MET 421 HA -0.44 0.15 0.54 -0.75 4.52 4.01 1xp1A1 MET 421 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.05 1xp1A1 MET 421 HB3 -0.27 0.25 0.11 -0.04 2.03 2.08 1xp1A1 MET 421 HG2 -0.40 -0.09 -0.03 -0.04 2.63 2.08 1xp1A1 MET 421 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1xp1A1 MET 421 HE3 -0.25 0.01 -0.00 -0.04 2.10 1.82 1xp1A1 VAL 422 H -0.16 0.18 -0.07 -0.55 8.24 7.64 1xp1A1 VAL 422 HA -0.18 0.05 0.29 -0.75 4.13 3.54 1xp1A1 VAL 422 HB -0.12 0.04 -0.08 -0.04 2.12 1.92 1xp1A1 VAL 422 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1xp1A1 VAL 422 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1xp1A1 GLU 423 H -0.09 0.12 -0.47 -0.55 8.60 7.61 1xp1A1 GLU 423 HA -0.01 0.06 0.36 -0.75 4.29 3.95 1xp1A1 GLU 423 HB2 -0.09 0.16 0.01 -0.04 2.09 2.14 1xp1A1 GLU 423 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.90 1xp1A1 GLU 423 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.34 1xp1A1 GLU 423 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1xp1A1 ILE 424 H -0.08 0.25 -0.25 -0.55 8.25 7.63 1xp1A1 ILE 424 HA 0.01 0.07 0.50 -0.75 4.18 4.00 1xp1A1 ILE 424 HB 0.09 0.08 0.11 -0.04 1.89 2.13 1xp1A1 ILE 424 HG12 -0.28 0.10 0.11 -0.04 1.49 1.39 1xp1A1 ILE 424 HG13 -0.10 0.01 0.01 -0.04 1.21 1.09 1xp1A1 ILE 424 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1xp1A1 ILE 424 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 1xp1A1 PHE 425 H 0.29 0.59 -0.04 -0.55 8.34 8.63 1xp1A1 PHE 425 HA 0.03 0.03 0.36 -0.75 4.62 4.28 1xp1A1 PHE 425 HB2 0.01 0.05 0.16 -0.04 3.15 3.32 1xp1A1 PHE 425 HB3 0.02 -0.05 -0.09 -0.04 3.06 2.90 1xp1A1 PHE 425 HD2 0.07 -0.03 -0.13 -0.04 7.28 7.15 1xp1A1 PHE 425 HE2 0.13 0.02 -0.15 -0.04 7.38 7.34 1xp1A1 PHE 425 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 1xp1A1 ASP 426 H 0.12 0.63 -0.24 -0.55 8.40 8.36 1xp1A1 ASP 426 HA 0.05 -0.03 0.29 -0.75 4.63 4.19 1xp1A1 ASP 426 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 1xp1A1 ASP 426 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 1xp1A1 MET 427 H 0.03 0.37 -0.32 -0.55 8.47 8.02 1xp1A1 MET 427 HA 0.00 0.05 0.56 -0.75 4.52 4.37 1xp1A1 MET 427 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 1xp1A1 MET 427 HB3 0.03 -0.04 0.00 -0.04 2.03 1.98 1xp1A1 MET 427 HG2 0.06 -0.05 0.01 -0.04 2.63 2.62 1xp1A1 MET 427 HG3 0.03 0.20 0.08 -0.04 2.56 2.83 1xp1A1 MET 427 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.97 1xp1A1 LEU 428 H -0.01 0.59 -0.05 -0.55 8.37 8.35 1xp1A1 LEU 428 HA -0.09 0.02 0.43 -0.75 4.35 3.96 1xp1A1 LEU 428 HB2 -0.13 0.07 0.11 -0.04 1.64 1.64 1xp1A1 LEU 428 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.38 1xp1A1 LEU 428 HG -0.02 0.06 0.02 -0.04 1.64 1.65 1xp1A1 LEU 428 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1xp1A1 LEU 428 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1xp1A1 LEU 429 H -0.06 0.75 -0.11 -0.55 8.37 8.40 1xp1A1 LEU 429 HA -0.11 0.06 0.30 -0.75 4.35 3.85 1xp1A1 LEU 429 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 1xp1A1 LEU 429 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.44 1xp1A1 LEU 429 HG -0.10 0.07 -0.09 -0.04 1.64 1.48 1xp1A1 LEU 429 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.73 1xp1A1 LEU 429 HD23 -0.09 -0.02 -0.36 -0.04 0.89 0.38 1xp1A1 ALA 430 H -0.05 0.50 -0.28 -0.55 8.40 8.02 1xp1A1 ALA 430 HA -0.07 -0.00 0.48 -0.75 4.34 3.99 1xp1A1 ALA 430 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 1xp1A1 THR 431 H -0.13 0.41 -0.28 -0.55 8.28 7.74 1xp1A1 THR 431 HA -0.28 0.03 0.51 -0.75 4.39 3.90 1xp1A1 THR 431 HB -0.27 0.07 0.09 -0.04 4.32 4.18 1xp1A1 THR 431 HG23 -0.58 -0.02 -0.04 -0.04 1.22 0.54 1xp1A1 SER 432 H -0.19 0.61 -0.05 -0.55 8.46 8.28 1xp1A1 SER 432 HA -0.11 0.05 0.42 -0.75 4.49 4.10 1xp1A1 SER 432 HB2 -0.13 0.04 0.12 -0.04 3.95 3.94 1xp1A1 SER 432 HB3 -0.10 0.08 0.09 -0.04 3.93 3.95 1xp1A1 SER 433 H -0.10 0.47 -0.21 -0.55 8.46 8.07 1xp1A1 SER 433 HA -0.04 0.06 0.52 -0.75 4.49 4.28 1xp1A1 SER 433 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.93 1xp1A1 SER 433 HB3 -0.06 0.13 0.17 -0.04 3.93 4.13 1xp1A1 ARG 434 H -0.11 0.40 -0.26 -0.55 8.46 7.93 1xp1A1 ARG 434 HA -0.01 0.01 0.52 -0.75 4.34 4.11 1xp1A1 ARG 434 HB2 -0.10 0.00 0.13 -0.04 1.90 1.89 1xp1A1 ARG 434 HB3 -0.17 0.17 0.23 -0.04 1.80 1.99 1xp1A1 ARG 434 HG2 -0.06 -0.02 -0.02 -0.04 1.67 1.53 1xp1A1 ARG 434 HG3 0.09 -0.02 -0.24 -0.04 1.67 1.45 1xp1A1 ARG 434 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1xp1A1 ARG 434 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 1xp1A1 PHE 435 H -0.02 0.59 -0.06 -0.55 8.34 8.30 1xp1A1 PHE 435 HA 0.04 -0.02 0.44 -0.75 4.62 4.33 1xp1A1 PHE 435 HB2 0.01 0.17 0.17 -0.04 3.15 3.46 1xp1A1 PHE 435 HB3 0.08 -0.02 -0.02 -0.04 3.06 3.06 1xp1A1 PHE 435 HD2 0.10 0.01 -0.14 -0.04 7.28 7.20 1xp1A1 PHE 435 HE2 0.12 0.00 -0.05 -0.04 7.38 7.41 1xp1A1 PHE 435 HZ 0.09 -0.03 -0.06 -0.04 7.32 7.29 1xp1A1 ARG 436 H 0.09 0.60 -0.14 -0.55 8.46 8.46 1xp1A1 ARG 436 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 1xp1A1 ARG 436 HB2 -0.03 0.16 0.21 -0.04 1.90 2.19 1xp1A1 ARG 436 HB3 -0.01 0.06 0.22 -0.04 1.80 2.02 1xp1A1 ARG 436 HG2 -0.03 -0.05 -0.09 -0.04 1.67 1.46 1xp1A1 ARG 436 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 1xp1A1 ARG 436 HD2 -0.04 -0.09 0.03 -0.04 3.22 3.07 1xp1A1 ARG 436 HD3 -0.07 -0.05 0.05 -0.04 3.22 3.11 1xp1A1 MET 437 H 0.03 0.62 -0.13 -0.55 8.47 8.45 1xp1A1 MET 437 HA 0.00 -0.00 0.38 -0.75 4.52 4.14 1xp1A1 MET 437 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.13 1xp1A1 MET 437 HB3 0.01 0.14 0.24 -0.04 2.03 2.38 1xp1A1 MET 437 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.53 1xp1A1 MET 437 HG3 0.02 0.06 -0.50 -0.04 2.56 2.09 1xp1A1 MET 437 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.02 1xp1A1 MET 438 H 0.08 0.54 -0.27 -0.55 8.47 8.27 1xp1A1 MET 438 HA 0.03 0.06 0.62 -0.75 4.52 4.48 1xp1A1 MET 438 HB2 0.12 0.07 0.11 -0.04 2.15 2.41 1xp1A1 MET 438 HB3 0.05 -0.10 -0.01 -0.04 2.03 1.93 1xp1A1 MET 438 HG2 0.04 -0.05 0.01 -0.04 2.63 2.59 1xp1A1 MET 438 HG3 0.06 0.03 -0.03 -0.04 2.56 2.58 1xp1A1 MET 438 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.00 1xp1A1 ASN 439 H 0.04 0.43 -0.44 -0.55 8.53 8.01 1xp1A1 ASN 439 HA 0.02 0.03 0.32 -0.75 4.76 4.38 1xp1A1 ASN 439 HB2 0.01 0.03 -0.19 -0.04 2.88 2.68 1xp1A1 ASN 439 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 1xp1A1 ASN 439 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 1xp1A1 ASN 439 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1xp1A1 LEU 440 H 0.06 0.40 -0.08 -0.55 8.37 8.21 1xp1A1 LEU 440 HA 0.01 -0.01 0.31 -0.75 4.35 3.90 1xp1A1 LEU 440 HB2 -0.12 0.01 0.06 -0.04 1.64 1.56 1xp1A1 LEU 440 HB3 0.05 0.01 0.02 -0.04 1.64 1.67 1xp1A1 LEU 440 HG -0.01 0.03 -0.28 -0.04 1.64 1.35 1xp1A1 LEU 440 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.68 1xp1A1 LEU 440 HD23 -0.69 -0.01 -0.08 -0.04 0.89 0.07 1xp1A1 GLN 441 H 0.01 0.04 0.21 -0.55 8.47 8.19 1xp1A1 GLN 441 HA 0.18 0.28 0.84 -0.75 4.36 4.90 1xp1A1 GLN 441 HB2 0.01 -0.15 0.13 -0.04 2.15 2.10 1xp1A1 GLN 441 HB3 0.04 -0.08 0.12 -0.04 2.02 2.06 1xp1A1 GLN 441 HG2 0.02 0.16 0.04 -0.04 2.40 2.59 1xp1A1 GLN 441 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 1xp1A1 GLN 441 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.85 1xp1A1 GLN 441 HE22 0.03 0.53 0.01 -0.04 7.69 8.22 1xp1A1 GLY 442 H 0.21 0.26 0.17 -0.55 8.43 8.51 1xp1A1 GLY 442 HA2 -0.58 0.12 0.35 -0.51 4.01 3.39 1xp1A1 GLY 442 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 1xp1A1 GLU 443 H -0.01 0.09 -0.20 -0.55 8.60 7.93 1xp1A1 GLU 443 HA -0.04 0.13 0.45 -0.75 4.29 4.08 1xp1A1 GLU 443 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1xp1A1 GLU 443 HB3 -0.01 0.03 0.01 -0.04 1.99 1.97 1xp1A1 GLU 443 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1xp1A1 GLU 443 HG3 0.01 0.06 -0.01 -0.04 2.34 2.35 1xp1A1 GLU 444 H -0.06 0.14 -0.24 -0.55 8.60 7.88 1xp1A1 GLU 444 HA -0.07 0.07 0.51 -0.75 4.29 4.04 1xp1A1 GLU 444 HB2 -0.07 0.03 0.18 -0.04 2.09 2.18 1xp1A1 GLU 444 HB3 -0.07 0.02 0.03 -0.04 1.99 1.92 1xp1A1 GLU 444 HG2 -0.03 0.03 0.03 -0.04 2.34 2.32 1xp1A1 GLU 444 HG3 -0.03 -0.09 0.03 -0.04 2.34 2.21 1xp1A1 PHE 445 H -0.19 0.60 -0.06 -0.55 8.34 8.14 1xp1A1 PHE 445 HA -0.36 -0.00 0.34 -0.75 4.62 3.84 1xp1A1 PHE 445 HB2 -0.95 -0.01 -0.02 -0.04 3.15 2.14 1xp1A1 PHE 445 HB3 -1.15 0.08 0.09 -0.04 3.06 2.04 1xp1A1 PHE 445 HD2 -0.59 0.01 -0.06 -0.04 7.28 6.60 1xp1A1 PHE 445 HE2 -0.24 0.05 -0.20 -0.04 7.38 6.94 1xp1A1 PHE 445 HZ -0.22 0.02 -0.08 -0.04 7.32 7.00 1xp1A1 VAL 446 H -0.22 0.45 -0.23 -0.55 8.24 7.68 1xp1A1 VAL 446 HA -0.56 0.05 0.35 -0.75 4.13 3.21 1xp1A1 VAL 446 HB -0.05 0.02 -0.05 -0.04 2.12 2.00 1xp1A1 VAL 446 HG13 -0.06 0.04 -0.04 -0.04 0.97 0.88 1xp1A1 VAL 446 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 1xp1A1 CYS 447 H -0.13 0.35 -0.23 -0.55 8.50 7.94 1xp1A1 CYS 447 HA -0.06 0.04 0.51 -0.75 4.58 4.32 1xp1A1 CYS 447 HB2 -0.07 0.15 0.19 -0.04 2.97 3.20 1xp1A1 CYS 447 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.85 1xp1A1 LEU 448 H -0.17 0.60 -0.11 -0.55 8.37 8.14 1xp1A1 LEU 448 HA -0.06 -0.02 0.34 -0.75 4.35 3.86 1xp1A1 LEU 448 HB2 -0.17 0.13 0.12 -0.04 1.64 1.67 1xp1A1 LEU 448 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1xp1A1 LEU 448 HG -0.09 0.19 -0.01 -0.04 1.64 1.68 1xp1A1 LEU 448 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 1xp1A1 LEU 448 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1xp1A1 LYS 449 H -0.39 0.61 -0.16 -0.55 8.42 7.93 1xp1A1 LYS 449 HA -0.13 -0.03 0.38 -0.75 4.32 3.78 1xp1A1 LYS 449 HB2 -0.76 0.02 0.06 -0.04 1.87 1.15 1xp1A1 LYS 449 HB3 -0.36 0.11 0.08 -0.04 1.79 1.58 1xp1A1 LYS 449 HG2 -0.49 -0.00 -0.11 -0.04 1.46 0.81 1xp1A1 LYS 449 HG3 -0.32 -0.08 0.05 -0.04 1.46 1.06 1xp1A1 LYS 449 HD2 -0.90 -0.00 -0.04 -0.04 1.69 0.70 1xp1A1 LYS 449 HD3 -0.47 -0.02 -0.05 -0.04 1.68 1.10 1xp1A1 LYS 449 HE2 -0.86 -0.01 -0.07 -0.04 2.99 2.01 1xp1A1 LYS 449 HE3 -0.56 0.04 -0.06 -0.04 2.99 2.37 1xp1A1 SER 450 H -0.01 0.54 -0.25 -0.55 8.46 8.20 1xp1A1 SER 450 HA 0.16 0.03 0.46 -0.75 4.49 4.38 1xp1A1 SER 450 HB2 -0.01 0.09 0.19 -0.04 3.95 4.18 1xp1A1 SER 450 HB3 -0.04 -0.06 0.01 -0.04 3.93 3.79 1xp1A1 ILE 451 H -0.01 0.58 -0.16 -0.55 8.25 8.12 1xp1A1 ILE 451 HA -0.00 -0.02 0.40 -0.75 4.18 3.81 1xp1A1 ILE 451 HB -0.01 0.16 0.17 -0.04 1.89 2.16 1xp1A1 ILE 451 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.40 1xp1A1 ILE 451 HG13 -0.02 0.14 0.03 -0.04 1.21 1.32 1xp1A1 ILE 451 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1xp1A1 ILE 451 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.69 1xp1A1 ILE 452 H 0.01 0.58 -0.14 -0.55 8.25 8.14 1xp1A1 ILE 452 HA -0.00 -0.04 0.40 -0.75 4.18 3.78 1xp1A1 ILE 452 HB 0.02 0.19 0.15 -0.04 1.89 2.20 1xp1A1 ILE 452 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 1xp1A1 ILE 452 HG13 -0.00 0.15 0.05 -0.04 1.21 1.37 1xp1A1 ILE 452 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.70 1xp1A1 ILE 452 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1xp1A1 LEU 453 H 0.12 0.53 -0.20 -0.55 8.37 8.28 1xp1A1 LEU 453 HA 0.09 -0.04 0.27 -0.75 4.35 3.92 1xp1A1 LEU 453 HB2 0.27 -0.01 0.08 -0.04 1.64 1.93 1xp1A1 LEU 453 HB3 0.02 0.21 0.18 -0.04 1.64 2.00 1xp1A1 LEU 453 HG -0.02 -0.01 -0.34 -0.04 1.64 1.24 1xp1A1 LEU 453 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1xp1A1 LEU 453 HD23 -0.84 0.00 -0.01 -0.04 0.89 0.01 1xp1A1 LEU 454 H 0.03 0.48 -0.16 -0.55 8.37 8.17 1xp1A1 LEU 454 HA 0.11 0.04 0.45 -0.75 4.35 4.20 1xp1A1 LEU 454 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1xp1A1 LEU 454 HB3 0.01 -0.07 0.00 -0.04 1.64 1.54 1xp1A1 LEU 454 HG 0.02 0.05 -0.02 -0.04 1.64 1.64 1xp1A1 LEU 454 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1xp1A1 LEU 454 HD23 0.14 -0.02 -0.07 -0.04 0.89 0.90 1xp1A1 ASN 455 H 0.00 0.80 -0.01 -0.55 8.53 8.78 1xp1A1 ASN 455 HA -0.05 0.05 0.56 -0.75 4.76 4.56 1xp1A1 ASN 455 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 1xp1A1 ASN 455 HB3 -0.04 0.06 0.03 -0.04 2.79 2.80 1xp1A1 ASN 455 HD21 -0.17 -0.04 -0.09 -0.04 7.03 6.70 1xp1A1 ASN 455 HD22 -0.08 0.02 -0.14 -0.04 7.74 7.50 1xp1A1 SER 456 H -0.01 0.62 -0.05 -0.55 8.46 8.46 1xp1A1 SER 456 HA -0.09 0.00 0.03 -0.75 4.49 3.68 1xp1A1 SER 456 HB2 -0.03 0.11 0.05 -0.04 3.95 4.05 1xp1A1 SER 456 HB3 -0.06 -0.02 -0.07 -0.04 3.93 3.74 1xp1A1 GLY 457 H -0.03 0.23 -0.24 -0.55 8.43 7.84 1xp1A1 GLY 457 HA2 -0.06 0.21 0.92 -0.51 4.01 4.58 1xp1A1 GLY 457 HA3 -0.16 0.04 0.24 -0.51 4.01 3.62 1xp1A1 VAL 458 H -0.01 0.49 -0.28 -0.55 8.24 7.90 1xp1A1 VAL 458 HA 0.10 0.05 0.43 -0.75 4.13 3.95 1xp1A1 VAL 458 HB 0.09 0.27 0.16 -0.04 2.12 2.60 1xp1A1 VAL 458 HG13 0.18 0.08 -0.02 -0.04 0.97 1.17 1xp1A1 VAL 458 HG23 0.18 -0.03 0.08 -0.04 0.95 1.13 1xp1A1 TYR 459 H 0.19 0.18 -0.23 -0.55 8.29 7.88 1xp1A1 TYR 459 HA 0.09 0.15 0.67 -0.75 4.56 4.73 1xp1A1 TYR 459 HB2 0.03 0.04 0.03 -0.04 3.06 3.12 1xp1A1 TYR 459 HB3 0.04 0.00 0.06 -0.04 2.98 3.05 1xp1A1 TYR 459 HD2 0.08 -0.07 -0.25 -0.04 7.15 6.87 1xp1A1 TYR 459 HE2 0.18 -0.01 -0.04 -0.04 6.85 6.94 1xp1A1 THR 460 H 0.04 0.22 -0.40 -0.55 8.28 7.59 1xp1A1 THR 460 HA 0.08 0.25 0.73 -0.75 4.39 4.69 1xp1A1 THR 460 HB 0.15 -0.07 0.11 -0.04 4.32 4.47 1xp1A1 THR 460 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1xp1A1 PHE 461 H 0.00 0.16 -0.34 -0.55 8.34 7.61 1xp1A1 PHE 461 HA -0.30 -0.06 0.55 -0.75 4.62 4.06 1xp1A1 PHE 461 HB2 -0.03 0.11 0.03 -0.04 3.15 3.23 1xp1A1 PHE 461 HB3 -0.05 -0.14 -0.08 -0.04 3.06 2.75 1xp1A1 PHE 461 HD2 -0.16 0.06 0.04 -0.04 7.28 7.17 1xp1A1 PHE 461 HE2 -0.05 -0.02 0.02 -0.04 7.38 7.28 1xp1A1 PHE 461 HZ 0.06 0.05 -0.05 -0.04 7.32 7.35 1xp1A1 LEU 462 H 0.12 -0.02 0.15 -0.55 8.37 8.07 1xp1A1 LEU 462 HA 0.07 0.13 0.26 -0.75 4.35 4.05 1xp1A1 LEU 462 HB2 0.05 -0.46 0.27 -0.04 1.64 1.45 1xp1A1 LEU 462 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 1xp1A1 LEU 462 HG 0.12 0.03 0.19 -0.04 1.64 1.93 1xp1A1 LEU 462 HD13 0.05 -0.02 0.06 -0.04 0.93 0.99 1xp1A1 LEU 462 HD23 0.06 0.02 0.06 -0.04 0.89 0.99 1xp1A1 SER 463 H 0.05 -0.05 0.06 -0.55 8.46 7.97 1xp1A1 SER 463 HA 0.02 0.09 0.23 -0.75 4.49 4.08 1xp1A1 SER 463 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1xp1A1 SER 463 HB3 -0.00 -0.14 0.10 -0.04 3.93 3.84 1xp1A1 SER 464 H -0.00 0.01 0.01 -0.55 8.46 7.93 1xp1A1 SER 464 HA 0.00 0.08 0.35 -0.75 4.49 4.17 1xp1A1 SER 464 HB2 0.00 -0.07 -0.11 -0.04 3.95 3.73 1xp1A1 SER 464 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 1xp1A1 THR 465 H -0.02 0.05 0.10 -0.55 8.28 7.85 1xp1A1 THR 465 HA -0.02 0.20 0.53 -0.75 4.39 4.35 1xp1A1 THR 465 HB -0.03 -0.02 0.19 -0.04 4.32 4.42 1xp1A1 THR 465 HG23 -0.03 0.03 0.09 -0.04 1.22 1.27 1xp1A1 LEU 466 H -0.02 0.19 0.19 -0.55 8.37 8.17 1xp1A1 LEU 466 HA -0.02 0.19 0.52 -0.75 4.35 4.28 1xp1A1 LEU 466 HB2 -0.02 0.06 0.17 -0.04 1.64 1.81 1xp1A1 LEU 466 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 1xp1A1 LEU 466 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1xp1A1 LEU 466 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1xp1A1 LEU 466 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 1xp1A1 LYS 467 H -0.03 0.08 -0.05 -0.55 8.42 7.86 1xp1A1 LYS 467 HA -0.05 0.14 0.41 -0.75 4.32 4.06 1xp1A1 LYS 467 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 1xp1A1 LYS 467 HB3 -0.05 -0.09 0.07 -0.04 1.79 1.67 1xp1A1 LYS 467 HG2 -0.07 -0.01 -0.17 -0.04 1.46 1.17 1xp1A1 LYS 467 HG3 -0.05 0.08 0.03 -0.04 1.46 1.47 1xp1A1 LYS 467 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 1xp1A1 LYS 467 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1xp1A1 LYS 467 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1xp1A1 LYS 467 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 1xp1A1 SER 468 H -0.06 -0.04 -0.37 -0.55 8.46 7.45 1xp1A1 SER 468 HA -0.16 0.05 0.33 -0.75 4.49 3.96 1xp1A1 SER 468 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.77 1xp1A1 SER 468 HB3 -0.05 -0.06 0.03 -0.04 3.93 3.81 1xp1A1 LEU 469 H -0.04 0.47 -0.31 -0.55 8.37 7.95 1xp1A1 LEU 469 HA -0.01 0.07 0.40 -0.75 4.35 4.07 1xp1A1 LEU 469 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 1xp1A1 LEU 469 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 1xp1A1 LEU 469 HG -0.01 0.23 -0.07 -0.04 1.64 1.74 1xp1A1 LEU 469 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.83 1xp1A1 LEU 469 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1xp1A1 GLU 470 H -0.03 0.50 -0.12 -0.55 8.60 8.40 1xp1A1 GLU 470 HA 0.00 0.01 0.45 -0.75 4.29 4.00 1xp1A1 GLU 470 HB2 -0.04 0.09 0.20 -0.04 2.09 2.31 1xp1A1 GLU 470 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 1xp1A1 GLU 470 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xp1A1 GLU 470 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 1xp1A1 GLU 471 H -0.08 0.46 -0.14 -0.55 8.60 8.30 1xp1A1 GLU 471 HA -0.04 0.03 0.36 -0.75 4.29 3.89 1xp1A1 GLU 471 HB2 -0.25 0.13 0.15 -0.04 2.09 2.07 1xp1A1 GLU 471 HB3 -0.19 -0.02 0.03 -0.04 1.99 1.77 1xp1A1 GLU 471 HG2 -0.11 0.18 0.08 -0.04 2.34 2.45 1xp1A1 GLU 471 HG3 -0.19 -0.12 -0.02 -0.04 2.34 1.97 1xp1A1 LYS 472 H -0.05 0.55 -0.10 -0.55 8.42 8.26 1xp1A1 LYS 472 HA 0.07 0.03 0.48 -0.75 4.32 4.14 1xp1A1 LYS 472 HB2 0.07 0.10 0.17 -0.04 1.87 2.17 1xp1A1 LYS 472 HB3 0.19 -0.03 0.06 -0.04 1.79 1.97 1xp1A1 LYS 472 HG2 0.05 -0.07 0.08 -0.04 1.46 1.48 1xp1A1 LYS 472 HG3 -0.02 0.18 0.07 -0.04 1.46 1.66 1xp1A1 LYS 472 HD2 0.14 -0.05 0.04 -0.04 1.69 1.78 1xp1A1 LYS 472 HD3 0.26 0.20 0.10 -0.04 1.68 2.19 1xp1A1 LYS 472 HE2 0.12 0.00 -0.04 -0.04 2.99 3.03 1xp1A1 LYS 472 HE3 0.04 -0.09 -0.10 -0.04 2.99 2.79 1xp1A1 ASP 473 H 0.06 0.49 -0.18 -0.55 8.40 8.22 1xp1A1 ASP 473 HA 0.12 0.00 0.38 -0.75 4.63 4.38 1xp1A1 ASP 473 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1xp1A1 ASP 473 HB3 0.05 0.10 0.14 -0.04 2.70 2.95 1xp1A1 HIS 474 H 0.13 0.52 -0.17 -0.55 8.41 8.34 1xp1A1 HIS 474 HA 0.01 -0.00 0.44 -0.75 4.63 4.32 1xp1A1 HIS 474 HB2 -0.02 -0.03 0.08 -0.04 3.26 3.26 1xp1A1 HIS 474 HB3 -0.03 0.12 0.17 -0.04 3.20 3.42 1xp1A1 HIS 474 HD2 -0.04 0.03 -0.15 -0.04 6.97 6.77 1xp1A1 HIS 474 HE1 -0.02 -0.07 -0.00 -0.04 7.75 7.62 1xp1A1 ILE 475 H 0.07 0.63 -0.04 -0.55 8.25 8.35 1xp1A1 ILE 475 HA -0.12 0.02 0.44 -0.75 4.18 3.77 1xp1A1 ILE 475 HB -0.03 0.09 0.20 -0.04 1.89 2.11 1xp1A1 ILE 475 HG12 0.08 -0.02 0.03 -0.04 1.49 1.54 1xp1A1 ILE 475 HG13 0.10 0.05 0.07 -0.04 1.21 1.38 1xp1A1 ILE 475 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.68 1xp1A1 ILE 475 HD13 0.17 -0.01 -0.03 -0.04 0.88 0.97 1xp1A1 HIS 476 H 0.07 0.62 -0.13 -0.55 8.41 8.43 1xp1A1 HIS 476 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 1xp1A1 HIS 476 HB2 0.04 0.13 0.16 -0.04 3.26 3.55 1xp1A1 HIS 476 HB3 0.03 -0.06 0.03 -0.04 3.20 3.16 1xp1A1 HIS 476 HD2 0.08 -0.05 0.01 -0.04 6.97 6.97 1xp1A1 HIS 476 HE1 0.18 0.02 -0.03 -0.04 7.75 7.87 1xp1A1 ARG 477 H 0.03 0.48 -0.29 -0.55 8.46 8.12 1xp1A1 ARG 477 HA 0.01 -0.04 0.49 -0.75 4.34 4.05 1xp1A1 ARG 477 HB2 -0.05 0.18 0.26 -0.04 1.90 2.25 1xp1A1 ARG 477 HB3 -0.04 -0.06 0.00 -0.04 1.80 1.66 1xp1A1 ARG 477 HG2 0.02 -0.07 0.05 -0.04 1.67 1.63 1xp1A1 ARG 477 HG3 0.04 0.15 0.05 -0.04 1.67 1.87 1xp1A1 ARG 477 HD2 0.03 -0.00 0.00 -0.04 3.22 3.20 1xp1A1 ARG 477 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1xp1A1 VAL 478 H -0.18 0.58 -0.09 -0.55 8.24 8.00 1xp1A1 VAL 478 HA -0.09 0.05 0.47 -0.75 4.13 3.79 1xp1A1 VAL 478 HB -0.16 0.07 0.16 -0.04 2.12 2.15 1xp1A1 VAL 478 HG13 -0.07 0.00 -0.07 -0.04 0.97 0.80 1xp1A1 VAL 478 HG23 -0.41 0.04 -0.02 -0.04 0.95 0.51 1xp1A1 LEU 479 H -0.04 0.65 -0.07 -0.55 8.37 8.37 1xp1A1 LEU 479 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1xp1A1 LEU 479 HB2 0.05 0.11 0.16 -0.04 1.64 1.92 1xp1A1 LEU 479 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.56 1xp1A1 LEU 479 HG -0.03 0.06 -0.00 -0.04 1.64 1.63 1xp1A1 LEU 479 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1xp1A1 LEU 479 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1xp1A1 ASP 480 H 0.03 0.65 -0.15 -0.55 8.40 8.38 1xp1A1 ASP 480 HA 0.03 -0.05 0.49 -0.75 4.63 4.35 1xp1A1 ASP 480 HB2 0.01 0.20 0.20 -0.04 2.71 3.08 1xp1A1 ASP 480 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 1xp1A1 LYS 481 H -0.01 0.50 -0.26 -0.55 8.42 8.10 1xp1A1 LYS 481 HA -0.01 -0.05 0.48 -0.75 4.32 3.99 1xp1A1 LYS 481 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1xp1A1 LYS 481 HB3 -0.03 0.16 0.24 -0.04 1.79 2.12 1xp1A1 LYS 481 HG2 -0.02 0.40 0.10 -0.04 1.46 1.90 1xp1A1 LYS 481 HG3 -0.02 -0.12 -0.25 -0.04 1.46 1.02 1xp1A1 LYS 481 HD2 -0.02 0.13 -0.17 -0.04 1.69 1.59 1xp1A1 LYS 481 HD3 -0.02 -0.22 -0.07 -0.04 1.68 1.32 1xp1A1 LYS 481 HE2 -0.02 -0.15 -0.02 -0.04 2.99 2.76 1xp1A1 LYS 481 HE3 -0.01 0.04 0.04 -0.04 2.99 3.01 1xp1A1 ILE 482 H -0.01 0.62 -0.01 -0.55 8.25 8.29 1xp1A1 ILE 482 HA -0.01 -0.01 0.59 -0.75 4.18 3.99 1xp1A1 ILE 482 HB -0.01 0.11 0.12 -0.04 1.89 2.07 1xp1A1 ILE 482 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.40 1xp1A1 ILE 482 HG13 -0.03 0.13 0.05 -0.04 1.21 1.32 1xp1A1 ILE 482 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1xp1A1 ILE 482 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.68 1xp1A1 THR 483 H 0.01 0.58 -0.22 -0.55 8.28 8.11 1xp1A1 THR 483 HA 0.02 -0.00 0.53 -0.75 4.39 4.18 1xp1A1 THR 483 HB 0.02 0.15 0.19 -0.04 4.32 4.64 1xp1A1 THR 483 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.12 1xp1A1 ASP 484 H 0.01 0.71 0.02 -0.55 8.40 8.60 1xp1A1 ASP 484 HA 0.03 -0.03 0.44 -0.75 4.63 4.32 1xp1A1 ASP 484 HB2 0.00 0.20 0.15 -0.04 2.71 3.01 1xp1A1 ASP 484 HB3 0.01 -0.11 0.04 -0.04 2.70 2.60 1xp1A1 THR 485 H 0.02 0.51 -0.38 -0.55 8.28 7.88 1xp1A1 THR 485 HA 0.08 -0.07 0.59 -0.75 4.39 4.24 1xp1A1 THR 485 HB 0.01 0.13 0.22 -0.04 4.32 4.65 1xp1A1 THR 485 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1xp1A1 LEU 486 H 0.02 0.70 0.06 -0.55 8.37 8.60 1xp1A1 LEU 486 HA 0.01 -0.01 0.50 -0.75 4.35 4.09 1xp1A1 LEU 486 HB2 0.01 0.16 0.23 -0.04 1.64 2.00 1xp1A1 LEU 486 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1xp1A1 LEU 486 HG -0.01 0.05 0.10 -0.04 1.64 1.74 1xp1A1 LEU 486 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.84 1xp1A1 LEU 486 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.88 1xp1A1 ILE 487 H 0.04 0.61 -0.20 -0.55 8.25 8.16 1xp1A1 ILE 487 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1xp1A1 ILE 487 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1xp1A1 ILE 487 HG12 0.03 0.10 -0.01 -0.04 1.49 1.58 1xp1A1 ILE 487 HG13 0.04 -0.02 -0.03 -0.04 1.21 1.15 1xp1A1 ILE 487 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1xp1A1 ILE 487 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 1xp1A1 HIS 488 H 0.13 0.50 -0.25 -0.55 8.41 8.23 1xp1A1 HIS 488 HA 0.00 -0.02 0.39 -0.75 4.63 4.25 1xp1A1 HIS 488 HB2 0.00 -0.01 0.15 -0.04 3.26 3.37 1xp1A1 HIS 488 HB3 -0.00 0.16 0.27 -0.04 3.20 3.59 1xp1A1 HIS 488 HD2 -0.00 0.08 -0.16 -0.04 6.97 6.84 1xp1A1 HIS 488 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1xp1A1 LEU 489 H 0.01 0.59 -0.16 -0.55 8.37 8.27 1xp1A1 LEU 489 HA -0.25 0.00 0.39 -0.75 4.35 3.73 1xp1A1 LEU 489 HB2 -0.03 0.10 0.15 -0.04 1.64 1.82 1xp1A1 LEU 489 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.46 1xp1A1 LEU 489 HG 0.05 0.21 0.06 -0.04 1.64 1.92 1xp1A1 LEU 489 HD13 -0.00 -0.05 -0.17 -0.04 0.93 0.67 1xp1A1 LEU 489 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1xp1A1 MET 490 H -0.04 0.52 -0.26 -0.55 8.47 8.15 1xp1A1 MET 490 HA -0.04 0.03 0.36 -0.75 4.52 4.11 1xp1A1 MET 490 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 1xp1A1 MET 490 HB3 -0.02 -0.09 0.03 -0.04 2.03 1.91 1xp1A1 MET 490 HG2 -0.02 -0.07 0.02 -0.04 2.63 2.51 1xp1A1 MET 490 HG3 -0.01 0.54 0.18 -0.04 2.56 3.22 1xp1A1 MET 490 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 1xp1A1 ALA 491 H -0.05 0.55 -0.17 -0.55 8.40 8.18 1xp1A1 ALA 491 HA -0.02 0.08 0.46 -0.75 4.34 4.10 1xp1A1 ALA 491 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1xp1A1 LYS 492 H -0.18 0.56 -0.12 -0.55 8.42 8.13 1xp1A1 LYS 492 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 1xp1A1 LYS 492 HB2 -0.18 -0.10 0.11 -0.04 1.87 1.66 1xp1A1 LYS 492 HB3 -0.34 0.19 0.22 -0.04 1.79 1.82 1xp1A1 LYS 492 HG2 -0.11 0.09 -0.02 -0.04 1.46 1.38 1xp1A1 LYS 492 HG3 -0.07 0.01 -0.61 -0.04 1.46 0.75 1xp1A1 LYS 492 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1xp1A1 LYS 492 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.54 1xp1A1 LYS 492 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.80 1xp1A1 LYS 492 HE3 -0.15 0.03 0.02 -0.04 2.99 2.85 1xp1A1 ALA 493 H -0.07 0.29 -0.51 -0.55 8.40 7.57 1xp1A1 ALA 493 HA -0.03 0.02 0.39 -0.75 4.34 3.97 1xp1A1 ALA 493 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1xp1A1 GLY 494 H -0.03 0.38 -0.40 -0.55 8.43 7.83 1xp1A1 GLY 494 HA2 -0.02 0.04 0.27 -0.51 4.01 3.80 1xp1A1 GLY 494 HA3 -0.02 0.07 0.59 -0.51 4.01 4.15 1xp1A1 LEU 495 H -0.02 0.34 0.02 -0.55 8.37 8.16 1xp1A1 LEU 495 HA -0.02 0.06 0.56 -0.75 4.35 4.20 1xp1A1 LEU 495 HB2 -0.02 -0.00 -0.13 -0.04 1.64 1.44 1xp1A1 LEU 495 HB3 -0.03 -0.15 -0.01 -0.04 1.64 1.40 1xp1A1 LEU 495 HG -0.02 0.14 0.02 -0.04 1.64 1.73 1xp1A1 LEU 495 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.76 1xp1A1 LEU 495 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 1xp1A1 THR 496 H -0.02 0.06 0.16 -0.55 8.28 7.93 1xp1A1 THR 496 HA -0.01 0.25 0.68 -0.75 4.39 4.57 1xp1A1 THR 496 HB -0.00 -0.07 0.17 -0.04 4.32 4.38 1xp1A1 THR 496 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 1xp1A1 LEU 497 H 0.01 0.22 0.16 -0.55 8.37 8.21 1xp1A1 LEU 497 HA 0.04 0.14 0.41 -0.75 4.35 4.18 1xp1A1 LEU 497 HB2 0.03 0.02 0.20 -0.04 1.64 1.85 1xp1A1 LEU 497 HB3 0.08 0.02 0.01 -0.04 1.64 1.70 1xp1A1 LEU 497 HG 0.07 0.01 0.01 -0.04 1.64 1.70 1xp1A1 LEU 497 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 1xp1A1 LEU 497 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 1xp1A1 GLN 498 H 0.00 0.08 -0.18 -0.55 8.47 7.83 1xp1A1 GLN 498 HA -0.16 0.10 0.37 -0.75 4.36 3.92 1xp1A1 GLN 498 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1xp1A1 GLN 498 HB3 -0.06 0.02 0.00 -0.04 2.02 1.95 1xp1A1 GLN 498 HG2 -0.12 -0.00 -0.00 -0.04 2.40 2.23 1xp1A1 GLN 498 HG3 0.16 0.02 0.03 -0.04 2.39 2.56 1xp1A1 GLN 498 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1xp1A1 GLN 498 HE22 0.07 0.01 -0.01 -0.04 7.69 7.71 1xp1A1 GLN 499 H -0.09 0.04 -0.19 -0.55 8.47 7.69 1xp1A1 GLN 499 HA -0.13 0.08 0.47 -0.75 4.36 4.02 1xp1A1 GLN 499 HB2 -0.05 0.00 0.12 -0.04 2.15 2.18 1xp1A1 GLN 499 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 1xp1A1 GLN 499 HG2 -0.05 0.07 0.05 -0.04 2.40 2.44 1xp1A1 GLN 499 HG3 -0.05 -0.10 0.07 -0.04 2.39 2.26 1xp1A1 GLN 499 HE21 -0.02 0.08 0.04 -0.04 6.97 7.03 1xp1A1 GLN 499 HE22 -0.02 0.01 0.03 -0.04 7.69 7.66 1xp1A1 GLN 500 H -0.08 0.51 -0.40 -0.55 8.47 7.96 1xp1A1 GLN 500 HA -0.03 0.04 0.28 -0.75 4.36 3.90 1xp1A1 GLN 500 HB2 0.02 0.12 0.15 -0.04 2.15 2.41 1xp1A1 GLN 500 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1xp1A1 GLN 500 HG2 -0.01 -0.05 -0.18 -0.04 2.40 2.12 1xp1A1 GLN 500 HG3 -0.02 0.17 -0.28 -0.04 2.39 2.23 1xp1A1 GLN 500 HE21 0.01 -0.06 -0.11 -0.04 6.97 6.77 1xp1A1 GLN 500 HE22 -0.00 0.24 -0.54 -0.04 7.69 7.35 1xp1A1 HIS 501 H -0.08 0.46 -0.02 -0.55 8.41 8.22 1xp1A1 HIS 501 HA 0.01 0.04 0.37 -0.75 4.63 4.30 1xp1A1 HIS 501 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 1xp1A1 HIS 501 HB3 0.01 0.02 0.11 -0.04 3.20 3.30 1xp1A1 HIS 501 HD2 0.01 0.06 -0.04 -0.04 6.97 6.95 1xp1A1 HIS 501 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1xp1A1 GLN 502 H -0.50 0.48 -0.19 -0.55 8.47 7.71 1xp1A1 GLN 502 HA 0.03 0.02 0.50 -0.75 4.36 4.15 1xp1A1 GLN 502 HB2 -0.14 0.06 0.14 -0.04 2.15 2.18 1xp1A1 GLN 502 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.92 1xp1A1 GLN 502 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1xp1A1 GLN 502 HG3 -0.42 0.21 0.10 -0.04 2.39 2.24 1xp1A1 GLN 502 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 1xp1A1 GLN 502 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1xp1A1 ARG 503 H -0.06 0.73 -0.12 -0.55 8.46 8.47 1xp1A1 ARG 503 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1xp1A1 ARG 503 HB2 -0.02 0.07 0.15 -0.04 1.90 2.05 1xp1A1 ARG 503 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 1xp1A1 ARG 503 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 1xp1A1 ARG 503 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 1xp1A1 ARG 503 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1xp1A1 ARG 503 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1xp1A1 LEU 504 H 0.02 0.67 -0.11 -0.55 8.37 8.40 1xp1A1 LEU 504 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1xp1A1 LEU 504 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1xp1A1 LEU 504 HB3 0.06 0.10 0.18 -0.04 1.64 1.95 1xp1A1 LEU 504 HG 0.04 -0.01 -0.26 -0.04 1.64 1.37 1xp1A1 LEU 504 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1xp1A1 LEU 504 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1xp1A1 ALA 505 H 0.06 0.59 -0.14 -0.55 8.40 8.35 1xp1A1 ALA 505 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 1xp1A1 ALA 505 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1xp1A1 GLN 506 H 0.03 0.60 -0.10 -0.55 8.47 8.45 1xp1A1 GLN 506 HA 0.05 -0.01 0.39 -0.75 4.36 4.03 1xp1A1 GLN 506 HB2 0.03 0.09 0.18 -0.04 2.15 2.41 1xp1A1 GLN 506 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 1xp1A1 GLN 506 HG2 0.03 -0.04 0.02 -0.04 2.40 2.36 1xp1A1 GLN 506 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 1xp1A1 GLN 506 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1xp1A1 GLN 506 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1xp1A1 LEU 507 H 0.04 0.67 -0.10 -0.55 8.37 8.43 1xp1A1 LEU 507 HA 0.09 0.00 0.42 -0.75 4.35 4.10 1xp1A1 LEU 507 HB2 0.02 0.16 0.18 -0.04 1.64 1.96 1xp1A1 LEU 507 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.54 1xp1A1 LEU 507 HG 0.02 0.16 0.07 -0.04 1.64 1.85 1xp1A1 LEU 507 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1xp1A1 LEU 507 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1xp1A1 LEU 508 H 0.05 0.58 -0.10 -0.55 8.37 8.35 1xp1A1 LEU 508 HA 0.04 0.01 0.39 -0.75 4.35 4.04 1xp1A1 LEU 508 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 1xp1A1 LEU 508 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 1xp1A1 LEU 508 HG 0.03 0.20 0.07 -0.04 1.64 1.90 1xp1A1 LEU 508 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1xp1A1 LEU 508 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1xp1A1 LEU 509 H 0.07 0.66 -0.16 -0.55 8.37 8.39 1xp1A1 LEU 509 HA 0.05 -0.01 0.50 -0.75 4.35 4.14 1xp1A1 LEU 509 HB2 0.08 0.21 0.17 -0.04 1.64 2.06 1xp1A1 LEU 509 HB3 0.11 -0.08 0.05 -0.04 1.64 1.67 1xp1A1 LEU 509 HG 0.05 0.15 0.06 -0.04 1.64 1.86 1xp1A1 LEU 509 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 1xp1A1 LEU 509 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 1xp1A1 ILE 510 H 0.13 0.45 -0.29 -0.55 8.25 7.98 1xp1A1 ILE 510 HA 0.26 -0.01 0.54 -0.75 4.18 4.22 1xp1A1 ILE 510 HB 0.22 0.26 0.15 -0.04 1.89 2.47 1xp1A1 ILE 510 HG12 0.02 -0.07 0.03 -0.04 1.49 1.43 1xp1A1 ILE 510 HG13 0.12 0.19 0.07 -0.04 1.21 1.54 1xp1A1 ILE 510 HG23 0.17 -0.03 -0.07 -0.04 0.93 0.95 1xp1A1 ILE 510 HD13 0.35 -0.01 -0.06 -0.04 0.88 1.11 1xp1A1 LEU 511 H 0.10 0.42 -0.38 -0.55 8.37 7.96 1xp1A1 LEU 511 HA 0.08 -0.01 0.39 -0.75 4.35 4.06 1xp1A1 LEU 511 HB2 0.03 0.19 0.10 -0.04 1.64 1.92 1xp1A1 LEU 511 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1xp1A1 LEU 511 HG 0.05 0.13 0.12 -0.04 1.64 1.90 1xp1A1 LEU 511 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1xp1A1 LEU 511 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1xp1A1 SER 512 H 0.04 0.38 -0.34 -0.55 8.46 7.99 1xp1A1 SER 512 HA -0.04 0.04 0.62 -0.75 4.49 4.36 1xp1A1 SER 512 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 1xp1A1 SER 512 HB3 -0.06 0.21 0.20 -0.04 3.93 4.23 1xp1A1 HIS 513 H 0.12 0.37 -0.15 -0.55 8.41 8.21 1xp1A1 HIS 513 HA 0.03 0.03 0.58 -0.75 4.63 4.52 1xp1A1 HIS 513 HB2 -0.02 0.17 0.15 -0.04 3.26 3.54 1xp1A1 HIS 513 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.12 1xp1A1 HIS 513 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.86 1xp1A1 HIS 513 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1xp1A1 ILE 514 H 0.09 0.46 -0.12 -0.55 8.25 8.12 1xp1A1 ILE 514 HA 0.03 0.02 0.49 -0.75 4.18 3.96 1xp1A1 ILE 514 HB 0.04 0.09 0.14 -0.04 1.89 2.13 1xp1A1 ILE 514 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1xp1A1 ILE 514 HG13 0.06 0.11 -0.01 -0.04 1.21 1.33 1xp1A1 ILE 514 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1xp1A1 ILE 514 HD13 0.16 -0.00 -0.06 -0.04 0.88 0.94 1xp1A1 ARG 515 H 0.01 0.56 -0.16 -0.55 8.46 8.32 1xp1A1 ARG 515 HA -0.04 -0.00 0.47 -0.75 4.34 4.01 1xp1A1 ARG 515 HB2 -0.03 0.06 0.15 -0.04 1.90 2.05 1xp1A1 ARG 515 HB3 -0.01 0.13 0.16 -0.04 1.80 2.04 1xp1A1 ARG 515 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 1xp1A1 ARG 515 HG3 -0.03 -0.07 -0.12 -0.04 1.67 1.42 1xp1A1 ARG 515 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 1xp1A1 ARG 515 HD3 -0.06 -0.06 0.09 -0.04 3.22 3.15 1xp1A1 HIS 516 H 0.08 0.43 -0.30 -0.55 8.41 8.08 1xp1A1 HIS 516 HA -0.04 0.00 0.40 -0.75 4.63 4.24 1xp1A1 HIS 516 HB2 -0.07 0.10 0.16 -0.04 3.26 3.41 1xp1A1 HIS 516 HB3 -0.01 0.18 0.17 -0.04 3.20 3.50 1xp1A1 HIS 516 HD2 0.01 0.01 -0.07 -0.04 6.97 6.88 1xp1A1 HIS 516 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1xp1A1 MET 517 H 0.03 0.53 -0.18 -0.55 8.47 8.31 1xp1A1 MET 517 HA -0.11 -0.01 0.41 -0.75 4.52 4.06 1xp1A1 MET 517 HB2 -0.02 0.14 0.16 -0.04 2.15 2.39 1xp1A1 MET 517 HB3 -0.03 -0.06 -0.04 -0.04 2.03 1.85 1xp1A1 MET 517 HG2 0.01 -0.07 -0.00 -0.04 2.63 2.52 1xp1A1 MET 517 HG3 0.06 0.18 0.03 -0.04 2.56 2.79 1xp1A1 MET 517 HE3 -0.03 0.01 -0.11 -0.04 2.10 1.92 1xp1A1 SER 518 H -0.07 0.60 -0.13 -0.55 8.46 8.31 1xp1A1 SER 518 HA -0.16 -0.01 0.44 -0.75 4.49 4.00 1xp1A1 SER 518 HB2 -0.16 -0.01 0.03 -0.04 3.95 3.77 1xp1A1 SER 518 HB3 -0.12 0.19 0.20 -0.04 3.93 4.15 1xp1A1 ASN 519 H -0.10 0.67 -0.11 -0.55 8.53 8.45 1xp1A1 ASN 519 HA -0.09 0.01 0.36 -0.75 4.76 4.30 1xp1A1 ASN 519 HB2 -0.10 0.12 0.17 -0.04 2.88 3.03 1xp1A1 ASN 519 HB3 -0.06 -0.05 0.00 -0.04 2.79 2.64 1xp1A1 ASN 519 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.90 1xp1A1 ASN 519 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.61 1xp1A1 LYS 520 H -0.19 0.61 -0.10 -0.55 8.42 8.18 1xp1A1 LYS 520 HA -0.08 0.02 0.48 -0.75 4.32 3.99 1xp1A1 LYS 520 HB2 -0.18 0.07 0.13 -0.04 1.87 1.86 1xp1A1 LYS 520 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 1xp1A1 LYS 520 HG2 -0.66 0.25 0.07 -0.04 1.46 1.08 1xp1A1 LYS 520 HG3 -0.33 -0.06 -0.01 -0.04 1.46 1.02 1xp1A1 LYS 520 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.49 1xp1A1 LYS 520 HD3 -0.16 -0.01 -0.01 -0.04 1.68 1.46 1xp1A1 LYS 520 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1xp1A1 LYS 520 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1xp1A1 GLY 521 H -0.07 0.65 -0.19 -0.55 8.43 8.27 1xp1A1 GLY 521 HA2 0.07 -0.03 0.44 -0.51 4.01 3.98 1xp1A1 GLY 521 HA3 -0.00 0.06 0.33 -0.51 4.01 3.88 1xp1A1 MET 522 H -0.05 0.76 -0.05 -0.55 8.47 8.58 1xp1A1 MET 522 HA 0.06 -0.01 0.49 -0.75 4.52 4.30 1xp1A1 MET 522 HB2 -0.04 0.11 0.14 -0.04 2.15 2.33 1xp1A1 MET 522 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 1xp1A1 MET 522 HG2 -0.17 0.14 0.07 -0.04 2.63 2.63 1xp1A1 MET 522 HG3 -0.10 -0.01 0.01 -0.04 2.56 2.42 1xp1A1 MET 522 HE3 0.20 -0.01 0.02 -0.04 2.10 2.27 1xp1A1 GLU 523 H 0.01 0.51 -0.15 -0.55 8.60 8.42 1xp1A1 GLU 523 HA 0.08 0.02 0.43 -0.75 4.29 4.07 1xp1A1 GLU 523 HB2 0.02 0.11 0.21 -0.04 2.09 2.39 1xp1A1 GLU 523 HB3 0.06 -0.03 -0.05 -0.04 1.99 1.94 1xp1A1 GLU 523 HG2 0.02 -0.03 0.06 -0.04 2.34 2.36 1xp1A1 GLU 523 HG3 -0.01 0.06 0.06 -0.04 2.34 2.42 1xp1A1 HIS 524 H 0.15 0.44 -0.24 -0.55 8.41 8.21 1xp1A1 HIS 524 HA 0.03 0.05 0.38 -0.75 4.63 4.34 1xp1A1 HIS 524 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 1xp1A1 HIS 524 HB3 0.03 0.01 0.14 -0.04 3.20 3.33 1xp1A1 HIS 524 HD2 0.00 -0.05 0.00 -0.04 6.97 6.88 1xp1A1 HIS 524 HE1 -0.01 -0.12 -0.18 -0.04 7.75 7.40 1xp1A1 LEU 525 H 0.12 0.81 0.00 -0.55 8.37 8.76 1xp1A1 LEU 525 HA -0.04 -0.08 0.40 -0.75 4.35 3.88 1xp1A1 LEU 525 HB2 0.15 0.10 0.13 -0.04 1.64 1.98 1xp1A1 LEU 525 HB3 0.13 -0.10 0.01 -0.04 1.64 1.63 1xp1A1 LEU 525 HG 0.14 0.25 0.06 -0.04 1.64 2.06 1xp1A1 LEU 525 HD13 0.25 -0.02 -0.06 -0.04 0.93 1.05 1xp1A1 LEU 525 HD23 0.12 -0.04 -0.03 -0.04 0.89 0.90 1xp1A1 TYR 526 H 0.18 0.60 -0.37 -0.55 8.29 8.15 1xp1A1 TYR 526 HA 0.01 -0.06 0.43 -0.75 4.56 4.19 1xp1A1 TYR 526 HB2 0.04 -0.01 0.12 -0.04 3.06 3.16 1xp1A1 TYR 526 HB3 0.02 0.11 0.25 -0.04 2.98 3.32 1xp1A1 TYR 526 HD2 0.02 0.02 0.07 -0.04 7.15 7.23 1xp1A1 TYR 526 HE2 0.02 -0.04 0.00 -0.04 6.85 6.79 1xp1A1 SER 527 H -0.12 0.14 0.35 -0.55 8.46 8.28 1xp1A1 SER 527 HA -0.21 -0.05 0.34 -0.75 4.49 3.81 1xp1A1 SER 527 HB2 -0.08 -0.14 0.21 -0.04 3.95 3.90 1xp1A1 SER 527 HB3 -0.05 0.40 0.05 -0.04 3.93 4.29 1xp1A1 MET 528 H -0.11 0.16 0.33 -0.55 8.47 8.31 1xp1A1 MET 528 HA -0.09 0.11 0.78 -0.75 4.52 4.56 1xp1A1 MET 528 HB2 -0.10 0.21 0.08 -0.04 2.15 2.29 1xp1A1 MET 528 HB3 -0.08 -0.21 0.10 -0.04 2.03 1.80 1xp1A1 MET 528 HG2 -0.11 -0.04 0.08 -0.04 2.63 2.51 1xp1A1 MET 528 HG3 -0.19 0.17 -0.52 -0.04 2.56 1.98 1xp1A1 MET 528 HE3 -0.50 0.05 -0.05 -0.04 2.10 1.56 1xp1A1 LYS 529 H -0.05 0.13 0.16 -0.55 8.42 8.10 1xp1A1 LYS 529 HA -0.04 0.07 0.33 -0.75 4.32 3.93 1xp1A1 LYS 529 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 1xp1A1 LYS 529 HB3 -0.04 0.01 0.14 -0.04 1.79 1.86 1xp1A1 LYS 529 HG2 -0.04 -0.08 0.11 -0.04 1.46 1.42 1xp1A1 LYS 529 HG3 -0.02 0.11 -0.08 -0.04 1.46 1.42 1xp1A1 LYS 529 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1xp1A1 LYS 529 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1xp1A1 LYS 529 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1xp1A1 LYS 529 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.97 1xp1A1 CYS 530 H -0.02 -0.02 -0.14 -0.55 8.50 7.77 1xp1A1 CYS 530 HA 0.00 -0.03 0.31 -0.75 4.58 4.10 1xp1A1 CYS 530 HB2 -0.00 0.14 -0.23 -0.04 2.97 2.84 1xp1A1 CYS 530 HB3 0.03 -0.10 0.09 -0.04 2.97 2.95 1xp1A1 LYS 531 H 0.01 0.16 -0.00 -0.55 8.42 8.03 1xp1A1 LYS 531 HA -0.01 -0.01 0.45 -0.75 4.32 4.00 1xp1A1 LYS 531 HB2 -0.01 0.20 0.46 -0.04 1.87 2.48 1xp1A1 LYS 531 HB3 -0.01 -0.05 -0.12 -0.04 1.79 1.57 1xp1A1 LYS 531 HG2 -0.03 0.01 -0.28 -0.04 1.46 1.12 1xp1A1 LYS 531 HG3 -0.02 -0.09 0.07 -0.04 1.46 1.39 1xp1A1 LYS 531 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1xp1A1 LYS 531 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.56 1xp1A1 LYS 531 HE2 -0.07 0.04 -0.04 -0.04 2.99 2.89 1xp1A1 LYS 531 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1xp1A1 ASN 532 H 0.00 0.13 0.11 -0.55 8.53 8.23 1xp1A1 ASN 532 HA 0.02 0.20 0.52 -0.75 4.76 4.75 1xp1A1 ASN 532 HB2 0.03 0.00 -0.13 -0.04 2.88 2.75 1xp1A1 ASN 532 HB3 0.03 -0.03 0.11 -0.04 2.79 2.87 1xp1A1 ASN 532 HD21 0.19 -0.02 0.02 -0.04 7.03 7.17 1xp1A1 ASN 532 HD22 0.14 0.01 -0.02 -0.04 7.74 7.83 1xp1A1 VAL 533 H -0.00 0.08 0.06 -0.55 8.24 7.82 1xp1A1 VAL 533 HA 0.01 0.05 0.65 -0.75 4.13 4.09 1xp1A1 VAL 533 HB -0.01 0.03 0.11 -0.04 2.12 2.22 1xp1A1 VAL 533 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1xp1A1 VAL 533 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 1xp1A1 VAL 534 H 0.01 0.05 0.11 -0.55 8.24 7.86 1xp1A1 VAL 534 HA 0.02 -0.00 0.39 -0.75 4.13 3.78 1xp1A1 VAL 534 HB -0.00 0.15 0.08 -0.04 2.12 2.30 1xp1A1 VAL 534 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 1xp1A1 VAL 534 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1xp1A1 PRO 535 HA 0.04 0.13 0.30 -0.51 4.44 4.40 1xp1A1 PRO 535 HB2 0.08 -0.19 0.03 -0.04 2.28 2.17 1xp1A1 PRO 535 HB3 0.06 0.06 0.12 -0.04 2.02 2.23 1xp1A1 PRO 535 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 1xp1A1 PRO 535 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 1xp1A1 PRO 535 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 1xp1A1 PRO 535 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 1xp1A1 LEU 536 H 0.05 0.17 0.16 -0.55 8.37 8.19 1xp1A1 LEU 536 HA -0.05 0.19 0.39 -0.75 4.35 4.14 1xp1A1 LEU 536 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 1xp1A1 LEU 536 HB3 0.05 -0.02 0.09 -0.04 1.64 1.71 1xp1A1 LEU 536 HG -0.09 -0.05 -0.08 -0.04 1.64 1.38 1xp1A1 LEU 536 HD13 -0.26 0.01 0.06 -0.04 0.93 0.69 1xp1A1 LEU 536 HD23 -0.34 0.03 0.02 -0.04 0.89 0.56 1xp1A1 TYR 537 H 0.17 0.08 -0.15 -0.55 8.29 7.84 1xp1A1 TYR 537 HA 0.03 0.12 0.32 -0.75 4.56 4.28 1xp1A1 TYR 537 HB2 0.05 0.04 0.08 -0.04 3.06 3.19 1xp1A1 TYR 537 HB3 0.04 -0.05 0.05 -0.04 2.98 2.98 1xp1A1 TYR 537 HD2 0.07 0.02 -0.17 -0.04 7.15 7.03 1xp1A1 TYR 537 HE2 0.12 0.02 -0.04 -0.04 6.85 6.91 1xp1A1 ASP 538 H 0.18 0.10 -0.25 -0.55 8.40 7.89 1xp1A1 ASP 538 HA 0.12 0.02 0.34 -0.75 4.63 4.36 1xp1A1 ASP 538 HB2 0.06 0.13 -0.03 -0.04 2.71 2.83 1xp1A1 ASP 538 HB3 0.08 0.01 0.05 -0.04 2.70 2.80 1xp1A1 LEU 539 H 0.01 0.33 -0.45 -0.55 8.37 7.71 1xp1A1 LEU 539 HA -0.02 0.04 0.42 -0.75 4.35 4.04 1xp1A1 LEU 539 HB2 -0.03 0.05 0.01 -0.04 1.64 1.63 1xp1A1 LEU 539 HB3 -0.06 0.06 0.10 -0.04 1.64 1.70 1xp1A1 LEU 539 HG -0.06 -0.02 -0.23 -0.04 1.64 1.29 1xp1A1 LEU 539 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1xp1A1 LEU 539 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 1xp1A1 LEU 540 H -0.07 0.56 -0.02 -0.55 8.37 8.29 1xp1A1 LEU 540 HA -0.06 0.05 0.49 -0.75 4.35 4.08 1xp1A1 LEU 540 HB2 -0.14 0.12 0.22 -0.04 1.64 1.80 1xp1A1 LEU 540 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 1xp1A1 LEU 540 HG -0.10 0.09 0.06 -0.04 1.64 1.65 1xp1A1 LEU 540 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xp1A1 LEU 540 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1xp1A1 LEU 541 H -0.15 0.63 -0.13 -0.55 8.37 8.17 1xp1A1 LEU 541 HA -0.12 -0.02 0.37 -0.75 4.35 3.83 1xp1A1 LEU 541 HB2 -0.26 0.07 0.07 -0.04 1.64 1.48 1xp1A1 LEU 541 HB3 -0.03 0.10 0.12 -0.04 1.64 1.79 1xp1A1 LEU 541 HG -0.00 0.03 -0.12 -0.04 1.64 1.50 1xp1A1 LEU 541 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1xp1A1 LEU 541 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1xp1A1 GLU 542 H -0.03 0.48 -0.17 -0.55 8.60 8.33 1xp1A1 GLU 542 HA -0.01 -0.01 0.35 -0.75 4.29 3.86 1xp1A1 GLU 542 HB2 -0.02 0.16 0.19 -0.04 2.09 2.38 1xp1A1 GLU 542 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.88 1xp1A1 GLU 542 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 1xp1A1 GLU 542 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 1xp1A1 MET 543 H -0.04 0.34 -0.31 -0.55 8.47 7.92 1xp1A1 MET 543 HA -0.04 -0.01 0.32 -0.75 4.52 4.04 1xp1A1 MET 543 HB2 -0.04 0.06 0.21 -0.04 2.15 2.34 1xp1A1 MET 543 HB3 -0.02 -0.02 -0.05 -0.04 2.03 1.90 1xp1A1 MET 543 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.54 1xp1A1 MET 543 HG3 -0.04 0.04 0.04 -0.04 2.56 2.56 1xp1A1 MET 543 HE3 -0.06 -0.02 -0.13 -0.04 2.10 1.85 1xp1A1 LEU 544 H -0.03 0.71 -0.05 -0.55 8.37 8.45 1xp1A1 LEU 544 HA 0.01 0.08 0.57 -0.75 4.35 4.25 1xp1A1 LEU 544 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1xp1A1 LEU 544 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 1xp1A1 LEU 544 HG 0.04 -0.00 -0.02 -0.04 1.64 1.61 1xp1A1 LEU 544 HD13 0.07 -0.04 -0.20 -0.04 0.93 0.72 1xp1A1 LEU 544 HD23 0.15 0.00 -0.02 -0.04 0.89 0.98 1xp1A1 ASP 545 H -0.03 1.05 -0.04 -0.55 8.40 8.83 1xp1A1 ASP 545 HA -0.02 -0.03 0.45 -0.75 4.63 4.28 1xp1A1 ASP 545 HB2 -0.01 -0.12 0.08 -0.04 2.71 2.61 1xp1A1 ASP 545 HB3 -0.01 0.06 0.14 -0.04 2.70 2.84 1xp1A1 ALA 546 H -0.05 0.49 0.15 -0.55 8.40 8.45 1xp1A1 ALA 546 HA -0.17 0.07 0.56 -0.75 4.34 4.04 1xp1A1 ALA 546 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 1xp1A1 HIS 547 H -0.61 0.05 0.17 -0.55 8.41 7.48 1xp1A1 HIS 547 HA -0.04 0.18 0.74 -0.75 4.63 4.76 1xp1A1 HIS 547 HB2 -0.06 -0.11 0.19 -0.04 3.26 3.24 1xp1A1 HIS 547 HB3 -0.05 0.08 0.12 -0.04 3.20 3.31 1xp1A1 HIS 547 HD2 -0.08 0.07 0.06 -0.04 6.97 6.97 1xp1A1 HIS 547 HE1 -1.23 0.04 -0.02 -0.04 7.75 6.50 1xp1A1 ARG 548 H 0.09 0.14 0.07 -0.55 8.46 8.21 1xp1A1 ARG 548 HA 0.05 0.40 1.05 -0.75 4.34 5.09 1xp1A1 ARG 548 HB2 0.03 -0.03 0.16 -0.04 1.90 2.02 1xp1A1 ARG 548 HB3 0.03 0.08 0.10 -0.04 1.80 1.96 1xp1A1 ARG 548 HG2 0.02 0.14 -0.28 -0.04 1.67 1.51 1xp1A1 ARG 548 HG3 0.03 -0.07 -0.01 -0.04 1.67 1.58 1xp1A1 ARG 548 HD2 0.01 -0.04 0.00 -0.04 3.22 3.16 1xp1A1 ARG 548 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1xp1A1 LEU 549 H 0.29 0.11 -0.19 -0.55 8.37 8.04 1xp1A1 LEU 549 HA 0.01 0.11 0.45 -0.75 4.35 4.16 1xp1A1 LEU 549 HB2 -0.45 0.03 0.04 -0.04 1.64 1.22 1xp1A1 LEU 549 HB3 -0.11 0.05 0.06 -0.04 1.64 1.59 1xp1A1 LEU 549 HG -0.34 -0.13 0.08 -0.04 1.64 1.21 1xp1A1 LEU 549 HD13 -0.63 0.02 0.02 -0.04 0.93 0.31 1xp1A1 LEU 549 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 1xp1A1 HIS 550 H 0.09 0.11 -0.25 -0.55 8.41 7.82 1xp1A1 HIS 550 HA 0.05 0.17 0.54 -0.75 4.63 4.63 1xp1A1 HIS 550 HB2 0.07 0.04 0.04 -0.04 3.26 3.37 1xp1A1 HIS 550 HB3 0.05 0.05 0.17 -0.04 3.20 3.43 1xp1A1 HIS 550 HD2 0.05 0.03 -0.34 -0.04 6.97 6.66 1xp1A1 HIS 550 HE1 0.12 0.01 -0.01 -0.04 7.75 7.82 1xp1A1 ALA 551 H 0.10 0.21 -1.11 -0.55 8.40 7.06 1xp1A1 ALA 551 HA 0.06 0.13 0.35 -0.75 4.34 4.13 1xp1A1 ALA 551 HB3 0.04 0.01 0.04 -0.04 1.41 1.46