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 1zmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE cYcRIPAcIA GERRYXTcIY QGRLWAFcc 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.627 174.090 -0.771 0.000 1.270 1 c CA 0.000 56.033 56.329 -0.493 0.000 1.963 1 c CB 0.000 42.228 42.510 -0.471 0.000 2.134 2 Y N -0.769 119.401 120.300 -0.215 0.000 2.562 2 Y HA 0.566 5.117 4.550 0.001 0.000 0.345 2 Y C -0.053 175.813 175.900 -0.058 0.000 1.045 2 Y CA -0.715 57.319 58.100 -0.109 0.000 1.028 2 Y CB 1.158 39.565 38.460 -0.088 0.000 1.297 2 Y HN 0.758 nan 8.280 nan 0.000 0.463 3 c N 3.155 121.809 118.600 0.090 0.000 2.347 3 c HA 0.697 5.267 4.570 0.001 0.000 0.353 3 c C -0.003 174.226 174.090 0.233 0.000 1.273 3 c CA -0.806 55.584 56.329 0.101 0.000 1.861 3 c CB -0.629 41.715 42.510 -0.278 0.000 2.420 3 c HN 0.716 nan 8.230 nan 0.000 0.542 4 R N 2.707 123.462 120.500 0.425 0.000 2.771 4 R HA 0.773 5.113 4.340 0.001 0.000 0.274 4 R C -1.495 175.050 176.300 0.408 0.000 0.987 4 R CA -0.652 55.703 56.100 0.426 0.000 0.908 4 R CB 1.874 32.293 30.300 0.197 0.000 1.213 4 R HN 0.594 nan 8.270 nan 0.000 0.468 5 I N 2.514 123.243 120.570 0.265 0.000 2.498 5 I HA 0.307 4.477 4.170 0.001 0.000 0.290 5 I C -1.373 174.764 176.117 0.034 0.000 1.032 5 I CA -1.504 59.819 61.300 0.039 0.000 1.073 5 I CB 2.596 40.476 38.000 -0.200 0.000 1.251 5 I HN 0.606 nan 8.210 nan 0.000 0.426 6 P HA 0.453 nan 4.420 nan 0.000 0.275 6 P C -0.306 177.008 177.300 0.024 0.000 1.310 6 P CA 0.170 63.271 63.100 0.002 0.000 0.904 6 P CB 1.138 32.830 31.700 -0.013 0.000 1.381 7 A N -0.779 122.063 122.820 0.037 0.000 2.610 7 A HA 0.535 4.856 4.320 0.001 0.000 0.291 7 A C -0.628 176.975 177.584 0.032 0.000 1.086 7 A CA -0.555 51.499 52.037 0.028 0.000 0.677 7 A CB 0.526 19.532 19.000 0.009 0.000 1.278 7 A HN 0.105 nan 8.150 nan 0.000 0.414 8 c N 0.630 119.240 118.600 0.017 0.000 2.649 8 c HA 0.523 5.094 4.570 0.001 0.000 0.377 8 c C 1.030 175.112 174.090 -0.013 0.000 1.321 8 c CA -0.008 56.322 56.329 0.002 0.000 2.368 8 c CB -0.774 41.727 42.510 -0.014 0.000 2.597 8 c HN 0.756 nan 8.230 nan 0.000 0.678 9 I N 0.596 121.148 120.570 -0.030 0.000 3.078 9 I HA 0.680 4.850 4.170 0.001 0.000 0.318 9 I C 0.519 176.617 176.117 -0.032 0.000 1.016 9 I CA -0.601 60.676 61.300 -0.038 0.000 1.130 9 I CB 0.426 38.387 38.000 -0.066 0.000 1.397 9 I HN 0.677 nan 8.210 nan 0.000 0.570 10 A N 2.275 125.077 122.820 -0.029 0.000 2.540 10 A HA 0.423 4.743 4.320 0.001 0.000 0.239 10 A C 1.293 178.865 177.584 -0.020 0.000 1.061 10 A CA 0.569 52.593 52.037 -0.022 0.000 0.758 10 A CB -0.895 18.093 19.000 -0.020 0.000 0.991 10 A HN 1.848 nan 8.150 nan 0.000 0.502 11 G N 1.482 110.274 108.800 -0.014 0.000 2.234 11 G HA2 -0.195 3.766 3.960 0.001 0.000 0.235 11 G HA3 -0.195 3.766 3.960 0.001 0.000 0.235 11 G C 0.101 175.001 174.900 0.001 0.000 0.997 11 G CA 0.481 45.578 45.100 -0.005 0.000 0.623 11 G HN 0.864 nan 8.290 nan 0.000 0.514 12 E N -0.067 120.129 120.200 -0.007 0.000 2.250 12 E HA 0.675 5.025 4.350 0.001 0.000 0.269 12 E C 0.037 176.617 176.600 -0.034 0.000 1.018 12 E CA -0.846 55.552 56.400 -0.002 0.000 0.873 12 E CB 1.260 30.957 29.700 -0.005 0.000 1.134 12 E HN 0.224 nan 8.360 nan 0.000 0.403 13 R N 1.286 121.755 120.500 -0.052 0.000 2.562 13 R HA 0.256 4.596 4.340 0.001 0.000 0.298 13 R C -1.017 175.098 176.300 -0.309 0.000 0.961 13 R CA -0.682 55.292 56.100 -0.210 0.000 0.881 13 R CB 1.157 31.276 30.300 -0.302 0.000 1.159 13 R HN 0.398 nan 8.270 nan 0.000 0.450 14 R N 3.353 123.669 120.500 -0.307 0.000 2.340 14 R HA 0.249 4.590 4.340 0.001 0.000 0.300 14 R C -1.016 175.066 176.300 -0.363 0.000 1.069 14 R CA 0.099 56.080 56.100 -0.198 0.000 0.984 14 R CB 0.387 30.642 30.300 -0.074 0.000 1.003 14 R HN 0.620 nan 8.270 nan 0.000 0.459 18 c N 2.823 121.569 118.600 0.242 0.000 2.365 18 c HA 0.692 5.263 4.570 0.001 0.000 0.351 18 c C 0.485 174.752 174.090 0.296 0.000 1.240 18 c CA -0.905 55.536 56.329 0.187 0.000 2.062 18 c CB -0.553 42.043 42.510 0.143 0.000 2.387 18 c HN 0.776 nan 8.230 nan 0.000 0.537 19 I N 3.152 123.845 120.570 0.204 0.000 2.330 19 I HA 0.299 4.470 4.170 0.001 0.000 0.286 19 I C -0.818 175.458 176.117 0.265 0.000 1.025 19 I CA -0.089 61.350 61.300 0.232 0.000 1.197 19 I CB 0.273 38.348 38.000 0.126 0.000 1.358 19 I HN 0.673 nan 8.210 nan 0.000 0.467 20 Y N 6.218 126.648 120.300 0.216 0.000 2.362 20 Y HA 0.221 4.772 4.550 0.001 0.000 0.326 20 Y C -0.074 175.986 175.900 0.266 0.000 1.083 20 Y CA -0.850 57.315 58.100 0.108 0.000 1.073 20 Y CB 1.057 39.383 38.460 -0.223 0.000 1.211 20 Y HN 0.510 nan 8.280 nan 0.000 0.433 21 Q N 4.541 124.087 119.800 -0.424 0.000 2.451 21 Q HA -0.216 4.125 4.340 0.001 0.000 0.305 21 Q C 1.077 177.038 176.000 -0.066 0.000 1.345 21 Q CA 1.688 57.273 55.803 -0.363 0.000 0.854 21 Q CB -1.641 26.704 28.738 -0.654 0.000 1.162 21 Q HN 1.644 nan 8.270 nan 0.000 0.440 22 G N -0.796 108.008 108.800 0.006 0.000 2.162 22 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 22 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 22 G C 0.146 175.080 174.900 0.057 0.000 0.976 22 G CA 0.822 45.940 45.100 0.030 0.000 0.655 22 G HN 0.359 nan 8.290 nan 0.000 0.533 23 R N -1.119 119.466 120.500 0.142 0.000 2.892 23 R HA 0.854 5.195 4.340 0.001 0.000 0.265 23 R C 0.017 176.404 176.300 0.144 0.000 1.025 23 R CA -0.766 55.362 56.100 0.046 0.000 0.982 23 R CB 1.059 31.267 30.300 -0.154 0.000 1.185 23 R HN 0.153 nan 8.270 nan 0.000 0.484 24 L N 1.364 122.563 121.223 -0.040 0.000 2.309 24 L HA 0.599 4.939 4.340 0.001 0.000 0.282 24 L C -1.046 175.783 176.870 -0.069 0.000 1.036 24 L CA -0.385 54.506 54.840 0.084 0.000 0.806 24 L CB 0.956 43.043 42.059 0.046 0.000 1.220 24 L HN 0.434 nan 8.230 nan 0.000 0.429 25 W N 1.134 122.497 121.300 0.105 0.000 2.950 25 W HA 0.706 5.366 4.660 0.000 0.000 0.340 25 W C -0.324 176.268 176.519 0.121 0.000 1.139 25 W CA -0.868 56.545 57.345 0.114 0.000 1.188 25 W CB 1.531 31.077 29.460 0.142 0.000 1.426 25 W HN 0.425 nan 8.180 nan 0.000 0.531 26 A N 2.149 125.171 122.820 0.337 0.000 2.450 26 A HA 0.457 4.777 4.320 0.001 0.000 0.255 26 A C -1.254 176.527 177.584 0.328 0.000 1.096 26 A CA -0.222 51.972 52.037 0.262 0.000 0.778 26 A CB -0.099 19.000 19.000 0.165 0.000 1.031 26 A HN 0.539 nan 8.150 nan 0.000 0.494 27 F N 3.453 123.495 119.950 0.154 0.000 2.390 27 F HA 0.484 5.012 4.527 0.001 0.000 0.361 27 F C -0.281 175.616 175.800 0.163 0.000 1.124 27 F CA -1.080 57.002 58.000 0.137 0.000 1.149 27 F CB 0.453 39.523 39.000 0.117 0.000 1.160 27 F HN 0.504 nan 8.300 nan 0.000 0.501 28 c N 5.531 123.910 118.600 -0.369 0.000 2.379 28 c HA 0.748 5.318 4.570 0.001 0.000 0.323 28 c C -0.352 173.553 174.090 -0.309 0.000 1.262 28 c CA -0.818 55.389 56.329 -0.203 0.000 1.581 28 c CB -0.147 42.344 42.510 -0.032 0.000 2.221 28 c HN 0.980 nan 8.230 nan 0.000 0.497 29 c N 0.000 118.539 118.600 -0.101 0.000 0.000 29 c HA 0.000 4.571 4.570 0.001 0.000 0.000 29 c CA 0.000 56.300 56.329 -0.049 0.000 0.000 29 c CB 0.000 42.461 42.510 -0.082 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000