REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wtt_1_N DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILXKLKE SLELXELVPQ PLVDSYRQQQ QL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.301 174.700 -0.665 0.000 1.109 354 T CA 0.000 61.895 62.100 -0.341 0.000 1.349 354 T CB 0.000 68.732 68.868 -0.226 0.000 0.612 355 Y N 0.750 120.884 120.300 -0.276 0.000 2.534 355 Y HA 0.631 5.181 4.550 0.001 0.000 0.345 355 Y C -1.067 174.586 175.900 -0.412 0.000 1.031 355 Y CA -1.229 56.756 58.100 -0.192 0.000 1.022 355 Y CB 1.619 40.031 38.460 -0.079 0.000 1.292 355 Y HN 0.622 nan 8.280 nan 0.000 0.459 356 Y N 2.948 123.343 120.300 0.158 0.000 2.331 356 Y HA 0.512 5.063 4.550 0.000 0.000 0.338 356 Y C -0.688 175.276 175.900 0.106 0.000 0.976 356 Y CA -0.831 57.333 58.100 0.107 0.000 1.137 356 Y CB 1.409 39.908 38.460 0.065 0.000 1.172 356 Y HN 0.407 nan 8.280 nan 0.000 0.478 357 L N 5.059 126.390 121.223 0.180 0.000 2.294 357 L HA 0.436 4.777 4.340 0.000 0.000 0.283 357 L C -0.687 176.271 176.870 0.148 0.000 1.015 357 L CA -0.492 54.428 54.840 0.132 0.000 0.831 357 L CB 0.775 42.880 42.059 0.077 0.000 1.217 357 L HN 0.578 nan 8.230 nan 0.000 0.420 358 Q N 3.385 123.262 119.800 0.127 0.000 2.259 358 Q HA 0.629 4.970 4.340 0.000 0.000 0.246 358 Q C -1.052 175.009 176.000 0.101 0.000 0.920 358 Q CA -0.490 55.380 55.803 0.112 0.000 0.895 358 Q CB 2.759 31.546 28.738 0.082 0.000 1.220 358 Q HN 0.559 nan 8.270 nan 0.000 0.439 359 V N 1.392 121.370 119.914 0.108 0.000 3.204 359 V HA 0.466 4.586 4.120 0.000 0.000 0.298 359 V C -1.737 174.404 176.094 0.078 0.000 1.328 359 V CA -0.779 61.582 62.300 0.102 0.000 1.035 359 V CB 2.640 34.546 31.823 0.139 0.000 1.095 359 V HN 0.769 nan 8.190 nan 0.000 0.442 360 R N 2.705 123.243 120.500 0.063 0.000 2.460 360 R HA 0.762 5.103 4.340 0.000 0.000 0.303 360 R C -0.109 176.223 176.300 0.053 0.000 0.968 360 R CA -0.017 56.108 56.100 0.042 0.000 0.889 360 R CB 1.686 32.003 30.300 0.028 0.000 1.123 360 R HN 1.641 nan 8.270 nan 0.000 0.455 361 G N 1.968 110.793 108.800 0.041 0.000 3.355 361 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 361 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 361 G C 0.112 175.062 174.900 0.083 0.000 1.097 361 G CA -0.375 44.755 45.100 0.050 0.000 0.881 361 G HN 0.649 nan 8.290 nan 0.000 0.550 362 R N 1.171 121.708 120.500 0.062 0.000 2.097 362 R HA -0.144 4.196 4.340 0.000 0.000 0.236 362 R C 2.337 178.730 176.300 0.155 0.000 1.135 362 R CA 2.819 58.977 56.100 0.096 0.000 0.934 362 R CB -0.434 29.899 30.300 0.056 0.000 0.846 362 R HN 0.782 nan 8.270 nan 0.000 0.431 363 E N -0.635 119.623 120.200 0.097 0.000 2.106 363 E HA -0.192 4.159 4.350 0.000 0.000 0.192 363 E C 1.377 178.023 176.600 0.076 0.000 0.984 363 E CA 1.185 57.631 56.400 0.078 0.000 0.806 363 E CB -0.079 29.649 29.700 0.047 0.000 0.750 363 E HN 0.351 nan 8.360 nan 0.000 0.458 364 N N 0.396 119.148 118.700 0.086 0.000 2.084 364 N HA -0.183 4.557 4.740 0.000 0.000 0.190 364 N C 1.591 177.156 175.510 0.092 0.000 1.030 364 N CA 1.127 54.221 53.050 0.075 0.000 0.849 364 N CB -0.661 37.872 38.487 0.078 0.000 1.012 364 N HN 0.224 nan 8.380 nan 0.000 0.423 365 F N 2.082 122.036 119.950 0.007 0.000 2.126 365 F HA -0.146 4.381 4.527 0.000 0.000 0.299 365 F C 2.119 177.923 175.800 0.006 0.000 1.096 365 F CA 1.465 59.470 58.000 0.009 0.000 1.255 365 F CB -0.174 38.833 39.000 0.012 0.000 0.997 365 F HN 0.078 nan 8.300 nan 0.000 0.479 366 E N 0.496 120.702 120.200 0.009 0.000 2.077 366 E HA -0.210 4.140 4.350 0.000 0.000 0.193 366 E C 2.311 178.824 176.600 -0.145 0.000 0.989 366 E CA 1.829 58.175 56.400 -0.091 0.000 0.800 366 E CB -0.265 29.461 29.700 0.044 0.000 0.746 366 E HN 0.512 nan 8.360 nan 0.000 0.452 367 I N 1.295 121.815 120.570 -0.083 0.000 2.315 367 I HA -0.176 3.994 4.170 0.000 0.000 0.248 367 I C 1.485 177.533 176.117 -0.114 0.000 1.117 367 I CA 0.447 61.702 61.300 -0.075 0.000 1.404 367 I CB -0.311 37.667 38.000 -0.036 0.000 1.071 367 I HN 0.033 nan 8.210 nan 0.000 0.419 371 L N 1.492 122.662 121.223 -0.088 0.000 2.156 371 L HA 0.126 4.466 4.340 0.000 0.000 0.208 371 L C 2.301 179.127 176.870 -0.074 0.000 1.095 371 L CA 1.338 56.135 54.840 -0.072 0.000 0.770 371 L CB -0.234 41.786 42.059 -0.065 0.000 0.914 371 L HN 0.180 nan 8.230 nan 0.000 0.439 372 K N 0.720 121.065 120.400 -0.092 0.000 2.097 372 K HA -0.252 4.068 4.320 0.000 0.000 0.206 372 K C 2.018 178.577 176.600 -0.068 0.000 1.049 372 K CA 1.601 57.839 56.287 -0.082 0.000 0.933 372 K CB 0.056 32.496 32.500 -0.100 0.000 0.717 372 K HN 0.299 nan 8.250 nan 0.000 0.442 373 E N 0.542 120.699 120.200 -0.071 0.000 2.038 373 E HA -0.210 4.140 4.350 0.000 0.000 0.195 373 E C 1.861 178.430 176.600 -0.052 0.000 1.000 373 E CA 1.936 58.302 56.400 -0.057 0.000 0.803 373 E CB -0.143 29.524 29.700 -0.055 0.000 0.750 373 E HN 0.415 nan 8.360 nan 0.000 0.448 374 S N 0.372 116.039 115.700 -0.054 0.000 2.383 374 S HA -0.130 4.340 4.470 0.000 0.000 0.227 374 S C 2.106 176.672 174.600 -0.056 0.000 1.026 374 S CA 1.068 59.236 58.200 -0.054 0.000 0.981 374 S CB -0.513 62.655 63.200 -0.053 0.000 0.818 374 S HN 0.338 nan 8.310 nan 0.000 0.472 375 L N 0.868 122.059 121.223 -0.053 0.000 2.072 375 L HA 0.050 4.390 4.340 0.000 0.000 0.205 375 L C 2.937 179.780 176.870 -0.045 0.000 1.079 375 L CA 1.455 56.265 54.840 -0.050 0.000 0.752 375 L CB -0.505 41.525 42.059 -0.048 0.000 0.906 375 L HN 0.358 nan 8.230 nan 0.000 0.436 376 E N -0.082 120.092 120.200 -0.043 0.000 2.112 376 E HA -0.020 4.330 4.350 0.000 0.000 0.190 376 E C 0.999 177.578 176.600 -0.035 0.000 0.979 376 E CA 0.222 56.600 56.400 -0.036 0.000 0.814 376 E CB 0.166 29.846 29.700 -0.034 0.000 0.762 376 E HN 0.315 nan 8.360 nan 0.000 0.460 380 L N 1.450 122.654 121.223 -0.030 0.000 2.492 380 L HA 0.146 4.486 4.340 0.000 0.000 0.223 380 L C 0.859 177.713 176.870 -0.026 0.000 1.132 380 L CA 0.413 55.238 54.840 -0.025 0.000 0.850 380 L CB 0.210 42.255 42.059 -0.023 0.000 0.966 380 L HN -0.158 nan 8.230 nan 0.000 0.454 381 V N 1.466 121.359 119.914 -0.035 0.000 2.508 381 V HA 0.126 4.246 4.120 0.000 0.000 0.281 381 V C -1.837 174.242 176.094 -0.025 0.000 1.041 381 V CA -1.382 60.896 62.300 -0.036 0.000 1.016 381 V CB 0.152 31.940 31.823 -0.058 0.000 0.984 381 V HN 0.054 nan 8.190 nan 0.000 0.478 382 P HA 0.016 nan 4.420 nan 0.000 0.262 382 P C 0.636 177.932 177.300 -0.006 0.000 1.182 382 P CA 0.134 63.228 63.100 -0.009 0.000 0.761 382 P CB 0.545 32.243 31.700 -0.004 0.000 0.795 383 Q N 6.485 126.284 119.800 -0.003 0.000 2.112 383 Q HA -0.171 4.170 4.340 0.000 0.000 0.206 383 Q C -0.838 175.170 176.000 0.012 0.000 0.987 383 Q CA 2.517 58.321 55.803 0.002 0.000 0.858 383 Q CB -1.791 26.949 28.738 0.003 0.000 0.905 383 Q HN 0.392 nan 8.270 nan 0.000 0.420 384 P HA -0.112 nan 4.420 nan 0.000 0.222 384 P C 0.760 178.077 177.300 0.028 0.000 1.147 384 P CA 1.014 64.125 63.100 0.018 0.000 0.790 384 P CB -0.048 31.660 31.700 0.013 0.000 0.780 385 L N -1.611 119.626 121.223 0.023 0.000 2.240 385 L HA -0.077 4.263 4.340 0.000 0.000 0.211 385 L C 2.164 179.071 176.870 0.062 0.000 1.106 385 L CA 1.000 55.861 54.840 0.035 0.000 0.793 385 L CB -0.611 41.457 42.059 0.015 0.000 0.927 385 L HN -0.102 nan 8.230 nan 0.000 0.446 386 V N -0.492 119.447 119.914 0.042 0.000 2.323 386 V HA -0.224 3.897 4.120 0.000 0.000 0.244 386 V C 2.031 178.207 176.094 0.137 0.000 1.041 386 V CA 1.606 63.944 62.300 0.063 0.000 1.025 386 V CB -0.482 31.346 31.823 0.009 0.000 0.656 386 V HN 0.384 nan 8.190 nan 0.000 0.451 387 D N 0.086 120.534 120.400 0.081 0.000 2.158 387 D HA -0.174 4.466 4.640 0.000 0.000 0.197 387 D C 2.350 178.694 176.300 0.073 0.000 0.995 387 D CA 1.931 55.972 54.000 0.068 0.000 0.846 387 D CB -0.237 40.587 40.800 0.039 0.000 0.941 387 D HN 0.462 nan 8.370 nan 0.000 0.456 388 S N -0.922 114.826 115.700 0.081 0.000 2.406 388 S HA -0.134 4.336 4.470 0.000 0.000 0.224 388 S C 2.007 176.655 174.600 0.081 0.000 1.030 388 S CA 0.223 58.460 58.200 0.062 0.000 0.958 388 S CB -0.346 62.885 63.200 0.052 0.000 0.811 388 S HN 0.379 nan 8.310 nan 0.000 0.489 389 Y N 2.049 122.346 120.300 -0.004 0.000 2.224 389 Y HA -0.036 4.514 4.550 0.000 0.000 0.289 389 Y C 2.230 178.127 175.900 -0.005 0.000 1.146 389 Y CA 1.681 59.779 58.100 -0.005 0.000 1.182 389 Y CB -0.214 38.242 38.460 -0.005 0.000 0.983 389 Y HN 0.167 nan 8.280 nan 0.000 0.524 390 R N 0.043 120.547 120.500 0.006 0.000 2.062 390 R HA -0.162 4.178 4.340 0.000 0.000 0.229 390 R C 2.439 178.658 176.300 -0.135 0.000 1.128 390 R CA 1.487 57.513 56.100 -0.124 0.000 0.960 390 R CB -0.489 29.859 30.300 0.080 0.000 0.855 390 R HN 0.466 nan 8.270 nan 0.000 0.432 391 Q N 1.361 121.126 119.800 -0.057 0.000 2.181 391 Q HA -0.235 4.106 4.340 0.000 0.000 0.205 391 Q C 2.054 178.006 176.000 -0.080 0.000 0.980 391 Q CA 1.805 57.578 55.803 -0.051 0.000 0.862 391 Q CB 0.068 28.794 28.738 -0.020 0.000 0.905 391 Q HN 0.383 nan 8.270 nan 0.000 0.429 392 Q N -1.091 118.642 119.800 -0.111 0.000 2.451 392 Q HA -0.118 4.223 4.340 0.000 0.000 0.206 392 Q C 1.547 177.444 176.000 -0.173 0.000 0.947 392 Q CA 0.361 56.094 55.803 -0.116 0.000 0.937 392 Q CB 0.243 28.928 28.738 -0.088 0.000 1.025 392 Q HN 0.419 nan 8.270 nan 0.000 0.511 393 Q N 0.921 120.570 119.800 -0.253 0.000 2.049 393 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 393 Q C 1.778 177.697 176.000 -0.135 0.000 0.971 393 Q CA 1.282 56.938 55.803 -0.244 0.000 0.833 393 Q CB -0.159 28.392 28.738 -0.312 0.000 0.896 393 Q HN 0.553 nan 8.270 nan 0.000 0.434 394 Q N 0.044 119.779 119.800 -0.108 0.000 2.443 394 Q HA -0.082 4.258 4.340 0.000 0.000 0.213 394 Q C 0.217 176.184 176.000 -0.055 0.000 0.982 394 Q CA 0.561 56.323 55.803 -0.068 0.000 0.894 394 Q CB 0.141 28.848 28.738 -0.052 0.000 0.947 394 Q HN 0.187 nan 8.270 nan 0.000 0.480 395 L N 0.000 121.186 121.223 -0.061 0.000 2.949 395 L HA 0.000 4.340 4.340 0.000 0.000 0.249 395 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 395 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502