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 1zmm_1_D DATA FIRST_RESID 1 DATA SEQUENCE VcScRLVFcR RTELRVGNcL IGGVSFTYcc TRV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.028 176.094 -0.109 0.000 1.182 1 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 c N 3.753 122.263 118.600 -0.149 0.000 2.411 2 c HA 0.948 5.518 4.570 -0.001 0.000 0.330 2 c C 0.240 174.165 174.090 -0.274 0.000 1.224 2 c CA -0.325 55.788 56.329 -0.360 0.000 1.770 2 c CB 1.323 43.453 42.510 -0.633 0.000 2.297 2 c HN 0.954 nan 8.230 nan 0.000 0.507 3 S N 0.330 115.838 115.700 -0.320 0.000 2.541 3 S HA 0.434 4.903 4.470 -0.001 0.000 0.280 3 S C -1.021 173.580 174.600 0.001 0.000 1.112 3 S CA -0.441 57.704 58.200 -0.091 0.000 0.925 3 S CB 1.170 64.337 63.200 -0.056 0.000 1.067 3 S HN 0.797 nan 8.310 nan 0.000 0.479 4 c N 3.302 121.961 118.600 0.100 0.000 2.303 4 c HA 0.536 5.105 4.570 -0.001 0.000 0.341 4 c C 0.673 174.815 174.090 0.087 0.000 1.244 4 c CA -0.659 55.741 56.329 0.119 0.000 1.765 4 c CB -1.153 41.317 42.510 -0.066 0.000 2.379 4 c HN 0.692 nan 8.230 nan 0.000 0.530 5 R N 2.273 122.902 120.500 0.215 0.000 2.711 5 R HA 0.350 4.689 4.340 -0.001 0.000 0.284 5 R C 0.576 177.085 176.300 0.347 0.000 0.968 5 R CA -0.897 55.346 56.100 0.237 0.000 0.924 5 R CB 1.341 31.725 30.300 0.140 0.000 1.162 5 R HN 0.527 nan 8.270 nan 0.000 0.465 6 L N 2.504 123.902 121.223 0.293 0.000 2.056 6 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 6 L C 1.203 178.004 176.870 -0.115 0.000 1.078 6 L CA 1.949 56.825 54.840 0.061 0.000 0.749 6 L CB 0.201 42.272 42.059 0.020 0.000 0.901 6 L HN 0.574 nan 8.230 nan 0.000 0.433 7 V N -3.235 116.601 119.914 -0.131 0.000 3.161 7 V HA 0.210 4.330 4.120 -0.001 0.000 0.221 7 V C 0.134 175.964 176.094 -0.439 0.000 1.296 7 V CA -0.167 61.894 62.300 -0.398 0.000 1.306 7 V CB 0.149 31.590 31.823 -0.638 0.000 1.171 7 V HN -0.023 nan 8.190 nan 0.000 0.513 8 F N -0.536 119.431 119.950 0.029 0.000 2.522 8 F HA 0.569 5.097 4.527 0.001 0.000 0.324 8 F C 0.174 175.991 175.800 0.028 0.000 1.077 8 F CA -0.858 57.156 58.000 0.023 0.000 0.944 8 F CB 1.338 40.347 39.000 0.015 0.000 1.175 8 F HN 0.047 nan 8.300 nan 0.000 0.468 9 c N 1.787 120.525 118.600 0.230 0.000 2.520 9 c HA 0.402 4.972 4.570 -0.001 0.000 0.376 9 c C 0.832 174.982 174.090 0.100 0.000 1.268 9 c CA -0.881 55.522 56.329 0.124 0.000 2.414 9 c CB 0.548 43.105 42.510 0.079 0.000 2.521 9 c HN 0.780 nan 8.230 nan 0.000 0.618 10 R N 1.063 121.595 120.500 0.054 0.000 2.774 10 R HA 0.123 4.462 4.340 -0.001 0.000 0.269 10 R C 1.212 177.517 176.300 0.008 0.000 1.068 10 R CA -0.460 55.656 56.100 0.025 0.000 1.180 10 R CB 0.387 30.695 30.300 0.013 0.000 1.077 10 R HN 0.603 nan 8.270 nan 0.000 0.513 11 R N 0.416 120.911 120.500 -0.008 0.000 2.237 11 R HA -0.073 4.266 4.340 -0.001 0.000 0.219 11 R C 1.646 177.939 176.300 -0.010 0.000 1.080 11 R CA 1.459 57.550 56.100 -0.015 0.000 0.995 11 R CB -0.571 29.714 30.300 -0.025 0.000 0.875 11 R HN 0.756 nan 8.270 nan 0.000 0.462 12 T N -2.352 112.197 114.554 -0.009 0.000 3.129 12 T HA 0.155 4.504 4.350 -0.001 0.000 0.251 12 T C 0.423 175.115 174.700 -0.014 0.000 1.117 12 T CA 0.028 62.121 62.100 -0.011 0.000 1.034 12 T CB 0.234 69.095 68.868 -0.012 0.000 0.968 12 T HN 0.147 nan 8.240 nan 0.000 0.526 13 E N 1.011 121.205 120.200 -0.011 0.000 2.299 13 E HA 0.664 5.014 4.350 -0.001 0.000 0.265 13 E C -0.815 175.780 176.600 -0.008 0.000 0.911 13 E CA -1.202 55.187 56.400 -0.018 0.000 0.789 13 E CB 2.276 31.963 29.700 -0.022 0.000 1.246 13 E HN 0.386 nan 8.360 nan 0.000 0.427 14 L N -1.040 120.174 121.223 -0.016 0.000 2.346 14 L HA 0.622 4.962 4.340 -0.001 0.000 0.276 14 L C -0.209 176.661 176.870 -0.000 0.000 1.006 14 L CA -1.018 53.821 54.840 -0.002 0.000 0.817 14 L CB 1.765 43.823 42.059 -0.001 0.000 1.272 14 L HN 0.418 nan 8.230 nan 0.000 0.421 15 R N 2.640 123.155 120.500 0.024 0.000 2.404 15 R HA 0.200 4.539 4.340 -0.001 0.000 0.315 15 R C 0.591 176.920 176.300 0.049 0.000 1.032 15 R CA 0.372 56.497 56.100 0.042 0.000 0.992 15 R CB 0.935 31.270 30.300 0.057 0.000 0.959 15 R HN 0.854 nan 8.270 nan 0.000 0.428 16 V N 1.413 121.368 119.914 0.068 0.000 3.621 16 V HA 0.500 4.620 4.120 -0.001 0.000 0.263 16 V C 0.646 176.825 176.094 0.143 0.000 1.272 16 V CA 0.920 63.279 62.300 0.099 0.000 1.080 16 V CB 0.386 32.272 31.823 0.105 0.000 0.816 16 V HN 0.861 nan 8.190 nan 0.000 0.451 17 G N 0.970 109.877 108.800 0.179 0.000 2.393 17 G HA2 0.276 4.235 3.960 -0.001 0.000 0.264 17 G HA3 0.276 4.235 3.960 -0.001 0.000 0.264 17 G C -1.658 173.337 174.900 0.159 0.000 1.221 17 G CA -0.212 44.976 45.100 0.146 0.000 0.912 17 G HN 0.698 nan 8.290 nan 0.000 0.483 18 N N -1.125 117.639 118.700 0.106 0.000 2.262 18 N HA 0.580 5.320 4.740 -0.001 0.000 0.295 18 N C -0.944 174.595 175.510 0.049 0.000 1.161 18 N CA -0.522 52.590 53.050 0.104 0.000 0.767 18 N CB 2.349 40.878 38.487 0.069 0.000 1.499 18 N HN 0.653 nan 8.380 nan 0.000 0.476 19 c N 0.856 119.524 118.600 0.114 0.000 2.435 19 c HA 0.649 5.219 4.570 -0.001 0.000 0.333 19 c C -0.201 173.991 174.090 0.170 0.000 1.202 19 c CA -0.822 55.552 56.329 0.074 0.000 1.830 19 c CB 0.315 42.856 42.510 0.052 0.000 2.326 19 c HN 0.699 nan 8.230 nan 0.000 0.507 20 L N 3.354 124.639 121.223 0.103 0.000 2.342 20 L HA 0.720 5.059 4.340 -0.001 0.000 0.276 20 L C -0.856 176.087 176.870 0.121 0.000 0.997 20 L CA -0.177 54.743 54.840 0.133 0.000 0.838 20 L CB 0.388 42.481 42.059 0.058 0.000 1.224 20 L HN 0.671 nan 8.230 nan 0.000 0.416 21 I N 4.825 125.528 120.570 0.221 0.000 2.447 21 I HA 0.460 4.630 4.170 -0.001 0.000 0.287 21 I C 1.042 177.261 176.117 0.171 0.000 1.023 21 I CA -0.719 60.663 61.300 0.137 0.000 1.083 21 I CB 1.931 39.942 38.000 0.018 0.000 1.245 21 I HN 0.750 nan 8.210 nan 0.000 0.434 22 G N 4.135 112.987 108.800 0.087 0.000 2.258 22 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.274 22 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.274 22 G C 1.018 175.956 174.900 0.064 0.000 1.021 22 G CA 0.724 45.867 45.100 0.071 0.000 0.798 22 G HN 1.615 nan 8.290 nan 0.000 0.507 23 G N -3.345 105.490 108.800 0.059 0.000 2.179 23 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.260 23 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.260 23 G C 0.381 175.292 174.900 0.018 0.000 0.977 23 G CA 0.591 45.710 45.100 0.032 0.000 0.641 23 G HN 1.647 nan 8.290 nan 0.000 0.533 24 V N 0.835 120.779 119.914 0.050 0.000 2.472 24 V HA 0.718 4.837 4.120 -0.001 0.000 0.290 24 V C 0.713 176.754 176.094 -0.088 0.000 1.037 24 V CA 0.059 62.320 62.300 -0.065 0.000 0.908 24 V CB 1.781 33.534 31.823 -0.118 0.000 0.985 24 V HN 0.433 nan 8.190 nan 0.000 0.454 25 S N 3.988 119.553 115.700 -0.225 0.000 2.475 25 S HA 0.709 5.179 4.470 -0.001 0.000 0.281 25 S C -0.941 173.432 174.600 -0.378 0.000 1.198 25 S CA -0.314 57.794 58.200 -0.152 0.000 1.063 25 S CB -0.054 63.087 63.200 -0.099 0.000 0.972 25 S HN 0.372 nan 8.310 nan 0.000 0.486 26 F N 1.561 121.509 119.950 -0.003 0.000 2.579 26 F HA 0.442 4.967 4.527 -0.003 0.000 0.324 26 F C 0.832 176.651 175.800 0.031 0.000 1.058 26 F CA -0.784 57.222 58.000 0.010 0.000 0.944 26 F CB 1.799 40.816 39.000 0.030 0.000 1.245 26 F HN 0.287 nan 8.300 nan 0.000 0.477 27 T N 0.911 115.599 114.554 0.223 0.000 2.806 27 T HA 0.178 4.527 4.350 -0.001 0.000 0.290 27 T C -1.179 173.665 174.700 0.240 0.000 0.966 27 T CA -0.241 61.964 62.100 0.175 0.000 1.060 27 T CB 0.254 69.184 68.868 0.103 0.000 0.927 27 T HN 0.425 nan 8.240 nan 0.000 0.485 28 Y N 2.561 122.903 120.300 0.070 0.000 2.425 28 Y HA 0.401 4.951 4.550 0.000 0.000 0.347 28 Y C -0.313 175.612 175.900 0.042 0.000 0.976 28 Y CA -0.795 57.334 58.100 0.048 0.000 1.190 28 Y CB 0.280 38.761 38.460 0.034 0.000 1.136 28 Y HN 0.634 nan 8.280 nan 0.000 0.517 29 c N 5.305 123.784 118.600 -0.203 0.000 2.345 29 c HA 0.579 5.149 4.570 -0.001 0.000 0.323 29 c C -0.627 173.291 174.090 -0.286 0.000 1.276 29 c CA -1.057 55.175 56.329 -0.163 0.000 1.543 29 c CB -0.400 42.076 42.510 -0.058 0.000 2.211 29 c HN 0.894 nan 8.230 nan 0.000 0.493 30 c N 2.637 121.113 118.600 -0.206 0.000 2.455 30 c HA 0.695 5.265 4.570 -0.001 0.000 0.320 30 c C 0.759 174.792 174.090 -0.095 0.000 1.226 30 c CA -0.501 55.717 56.329 -0.185 0.000 1.569 30 c CB 1.111 43.521 42.510 -0.167 0.000 2.200 30 c HN 0.988 nan 8.230 nan 0.000 0.491 31 T N 0.177 114.684 114.554 -0.077 0.000 2.926 31 T HA 0.252 4.602 4.350 -0.001 0.000 0.307 31 T C 0.805 175.485 174.700 -0.034 0.000 1.059 31 T CA -0.304 61.768 62.100 -0.046 0.000 1.122 31 T CB 0.510 69.355 68.868 -0.038 0.000 0.972 31 T HN 0.930 nan 8.240 nan 0.000 0.545 32 R N 0.575 121.061 120.500 -0.023 0.000 2.487 32 R HA 0.506 4.845 4.340 -0.001 0.000 0.272 32 R C -0.289 176.003 176.300 -0.012 0.000 0.928 32 R CA -0.401 55.689 56.100 -0.016 0.000 1.077 32 R CB 0.270 30.562 30.300 -0.013 0.000 1.265 32 R HN 0.470 nan 8.270 nan 0.000 0.537 33 V N 0.000 119.906 119.914 -0.013 0.000 2.409 33 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 33 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 33 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 33 V HN 0.000 nan 8.190 nan 0.000 0.556