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 2ny8_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASGFG VGSSLcAAHc IARRYRGGYc NSKAVcVcRN 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 A HA 0.000 4.344 4.320 0.040 0.000 0.244 1 A C 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 T N 0.088 114.664 114.554 0.038 0.000 14.137 2 T HA -0.477 3.884 4.350 0.017 0.000 0.419 2 T C -0.421 174.303 174.700 0.040 0.000 1.441 2 T CA 2.499 64.615 62.100 0.026 0.000 2.333 2 T CB -0.743 68.130 68.868 0.008 0.000 2.760 2 T HN 0.183 8.443 8.240 0.033 0.000 0.269 3 c N 3.288 121.904 118.600 0.027 0.000 2.647 3 c HA 0.121 4.711 4.570 0.032 0.000 0.296 3 c C -0.946 173.166 174.090 0.037 0.000 1.403 3 c CA -1.056 55.288 56.329 0.026 0.000 1.781 3 c CB -1.501 41.011 42.510 0.003 0.000 2.464 3 c HN 0.331 8.570 8.230 0.015 0.000 0.559 4 D N 1.938 122.381 120.400 0.071 0.000 2.351 4 D HA -0.049 4.627 4.640 0.059 0.000 0.251 4 D C -0.750 175.642 176.300 0.153 0.000 1.137 4 D CA 0.531 54.587 54.000 0.093 0.000 0.879 4 D CB 1.131 41.988 40.800 0.096 0.000 1.181 4 D HN -0.543 7.795 8.370 0.078 0.079 0.448 5 L N 3.049 124.322 121.223 0.084 0.000 2.694 5 L HA 0.213 4.551 4.340 -0.003 0.000 0.228 5 L C -0.172 176.771 176.870 0.121 0.000 1.048 5 L CA -0.309 54.525 54.840 -0.010 0.000 0.887 5 L CB 1.086 43.013 42.059 -0.219 0.000 1.265 5 L HN 0.171 8.434 8.230 0.054 0.000 0.492 6 A N -1.371 121.499 122.820 0.083 0.000 5.255 6 A HA -0.416 3.938 4.320 0.057 0.000 0.295 6 A C 0.383 177.999 177.584 0.054 0.000 2.040 6 A CA 1.816 53.901 52.037 0.081 0.000 0.716 6 A CB -2.112 16.961 19.000 0.121 0.000 1.229 6 A HN -0.046 8.137 8.150 0.055 0.000 0.358 7 S N 4.301 120.047 115.700 0.077 0.000 2.355 7 S HA -0.054 4.435 4.470 0.032 0.000 0.222 7 S C 0.516 175.135 174.600 0.031 0.000 1.031 7 S CA 1.129 59.361 58.200 0.052 0.000 0.993 7 S CB 0.928 64.166 63.200 0.063 0.000 0.859 7 S HN 0.468 8.843 8.310 0.108 0.000 0.453 8 G N -2.331 106.507 108.800 0.064 0.000 2.318 8 G HA2 -0.162 3.671 3.960 -0.211 0.000 0.302 8 G HA3 -0.162 3.774 3.960 -0.039 0.000 0.302 8 G C -2.007 172.952 174.900 0.099 0.000 1.633 8 G CA -0.435 44.642 45.100 -0.039 0.000 0.965 8 G HN -0.442 7.948 8.290 0.167 0.000 0.698 9 F N -2.132 117.821 119.950 0.005 0.000 2.673 9 F HA 0.544 5.073 4.527 0.004 0.000 0.416 9 F C 0.784 176.587 175.800 0.005 0.000 0.857 9 F CA 1.311 59.314 58.000 0.004 0.000 0.916 9 F CB 0.433 39.436 39.000 0.004 0.000 1.185 9 F HN 1.118 9.130 8.300 -0.480 0.000 0.579 10 G N 0.938 109.477 108.800 -0.435 0.000 2.591 10 G HA2 -0.080 3.805 3.960 -0.124 0.000 0.104 10 G HA3 -0.080 3.901 3.960 0.036 0.000 0.104 10 G C -2.659 172.024 174.900 -0.361 0.000 1.097 10 G CA -0.026 44.952 45.100 -0.204 0.000 1.076 10 G HN -0.345 7.321 8.290 -1.039 0.000 0.485 11 V N 2.180 122.018 119.914 -0.127 0.000 2.667 11 V HA 0.300 4.314 4.120 -0.176 0.000 0.308 11 V C 0.082 176.212 176.094 0.059 0.000 1.048 11 V CA -1.438 60.811 62.300 -0.086 0.000 0.928 11 V CB 2.978 34.790 31.823 -0.018 0.000 1.004 11 V HN -0.044 8.159 8.190 0.022 0.000 0.444 12 G N 3.844 112.674 108.800 0.050 0.000 2.529 12 G HA2 0.107 4.257 3.960 0.317 0.000 0.234 12 G HA3 0.107 4.286 3.960 0.117 -0.149 0.234 12 G C 0.318 175.286 174.900 0.114 0.000 1.527 12 G CA 0.203 45.397 45.100 0.156 0.000 1.062 12 G HN -0.120 8.158 8.290 -0.020 0.000 0.558 13 S N 1.107 116.858 115.700 0.086 0.000 2.395 13 S HA -0.173 4.334 4.470 0.062 0.000 0.225 13 S C 0.323 174.949 174.600 0.044 0.000 1.027 13 S CA 2.228 60.463 58.200 0.059 0.000 0.965 13 S CB 0.744 63.972 63.200 0.047 0.000 0.812 13 S HN 0.207 8.468 8.310 0.086 0.100 0.482 14 S N -2.988 112.733 115.700 0.035 0.000 3.127 14 S HA -0.474 4.006 4.470 0.017 0.000 0.281 14 S C 0.395 175.011 174.600 0.027 0.000 1.293 14 S CA 1.188 59.403 58.200 0.025 0.000 1.156 14 S CB -1.277 61.938 63.200 0.024 0.000 1.389 14 S HN -0.537 7.795 8.310 0.037 0.000 0.672 15 L N -1.181 120.064 121.223 0.036 0.000 2.083 15 L HA -0.361 4.011 4.340 0.053 0.000 0.209 15 L C 1.639 178.556 176.870 0.079 0.000 1.083 15 L CA 2.841 57.716 54.840 0.059 0.000 0.752 15 L CB -0.435 41.666 42.059 0.069 0.000 0.899 15 L HN 0.047 8.217 8.230 0.035 0.081 0.433 16 c N -0.227 118.390 118.600 0.027 0.000 2.413 16 c HA -0.462 4.092 4.570 -0.028 0.000 0.276 16 c C 1.437 175.515 174.090 -0.018 0.000 1.236 16 c CA 3.006 59.325 56.329 -0.017 0.000 1.735 16 c CB -2.217 40.257 42.510 -0.060 0.000 2.031 16 c HN 0.273 8.500 8.230 0.015 0.012 0.474 17 A N 0.051 122.860 122.820 -0.019 0.000 1.877 17 A HA -0.325 3.960 4.320 -0.059 0.000 0.216 17 A C 1.679 179.266 177.584 0.006 0.000 1.186 17 A CA 2.894 54.918 52.037 -0.022 0.000 0.620 17 A CB -0.723 18.273 19.000 -0.007 0.000 0.822 17 A HN 0.107 8.250 8.150 -0.011 0.000 0.443 18 A N -1.723 121.111 122.820 0.023 0.000 1.902 18 A HA -0.463 3.865 4.320 0.014 0.000 0.217 18 A C 1.209 178.804 177.584 0.019 0.000 1.181 18 A CA 2.990 55.037 52.037 0.017 0.000 0.623 18 A CB -0.867 18.137 19.000 0.006 0.000 0.818 18 A HN -0.236 7.928 8.150 0.024 0.000 0.443 19 H N -1.273 117.774 119.070 -0.038 0.000 2.352 19 H HA -0.270 4.271 4.556 -0.024 0.000 0.299 19 H C 2.407 177.702 175.328 -0.056 0.000 1.097 19 H CA 4.284 60.306 56.048 -0.044 0.000 1.311 19 H CB 0.072 29.797 29.762 -0.061 0.000 1.377 19 H HN 0.109 8.354 8.280 0.137 0.117 0.504 20 c N -0.760 117.865 118.600 0.042 0.000 2.446 20 c HA -0.256 4.231 4.570 -0.139 0.000 0.277 20 c C 1.803 175.957 174.090 0.107 0.000 1.275 20 c CA 4.341 60.624 56.329 -0.077 0.000 1.727 20 c CB -1.202 41.135 42.510 -0.289 0.000 2.010 20 c HN -0.439 7.711 8.230 0.027 0.096 0.486 21 I N 0.228 120.844 120.570 0.077 0.000 2.179 21 I HA -0.099 4.462 4.170 0.121 -0.318 0.242 21 I C 2.646 178.804 176.117 0.068 0.000 1.088 21 I CA 3.228 64.579 61.300 0.084 0.000 1.357 21 I CB 0.020 38.049 38.000 0.047 0.000 1.051 21 I HN -0.295 7.859 8.210 0.042 0.081 0.409 22 A N -3.110 119.728 122.820 0.029 0.000 2.810 22 A HA -0.066 4.257 4.320 0.006 0.000 0.247 22 A C -1.107 176.496 177.584 0.031 0.000 1.576 22 A CA 0.770 52.806 52.037 -0.001 0.000 1.294 22 A CB -1.912 17.043 19.000 -0.076 0.000 0.976 22 A HN 0.033 8.191 8.150 0.014 0.000 0.631 23 R N -1.614 118.941 120.500 0.092 0.000 4.109 23 R HA 0.075 4.467 4.340 0.087 0.000 0.101 23 R C -0.145 176.229 176.300 0.124 0.000 0.690 23 R CA 0.977 57.154 56.100 0.128 0.000 1.473 23 R CB 1.629 32.053 30.300 0.206 0.000 1.608 23 R HN -0.052 8.160 8.270 0.104 0.120 0.431 24 R N -5.689 114.912 120.500 0.169 0.000 1.701 24 R HA 0.036 4.396 4.340 0.034 0.000 0.046 24 R C -0.513 175.808 176.300 0.035 0.000 0.798 24 R CA 0.614 56.747 56.100 0.054 0.000 3.096 24 R CB 1.101 31.378 30.300 -0.039 0.000 0.928 24 R HN -0.416 8.010 8.270 0.260 0.000 0.548 25 Y N 0.578 120.886 120.300 0.012 0.000 2.597 25 Y HA -0.061 4.495 4.550 0.010 0.000 0.336 25 Y C 0.582 176.490 175.900 0.012 0.000 1.216 25 Y CA 0.584 58.691 58.100 0.011 0.000 1.463 25 Y CB -0.094 38.370 38.460 0.007 0.000 1.303 25 Y HN -0.632 8.017 8.280 0.614 0.000 0.576 26 R N 3.398 123.983 120.500 0.143 0.000 2.096 26 R HA -0.273 4.109 4.340 0.071 0.000 0.235 26 R C 0.114 176.476 176.300 0.102 0.000 1.127 26 R CA 1.640 57.796 56.100 0.094 0.000 0.968 26 R CB 0.693 31.035 30.300 0.070 0.000 0.861 26 R HN 0.097 8.330 8.270 0.123 0.110 0.440 27 G N -5.939 102.938 108.800 0.129 0.000 2.393 27 G HA2 0.071 4.075 3.960 0.073 0.000 0.264 27 G HA3 0.071 4.078 3.960 0.077 0.000 0.264 27 G C -3.004 171.934 174.900 0.064 0.000 1.221 27 G CA -0.054 45.099 45.100 0.088 0.000 0.912 27 G HN -0.556 7.828 8.290 0.172 0.010 0.483 28 G N -1.824 106.993 108.800 0.029 0.000 2.617 28 G HA2 0.261 4.263 3.960 -0.080 0.000 0.305 28 G HA3 0.261 4.146 3.960 -0.125 0.000 0.305 28 G C -2.159 172.717 174.900 -0.041 0.000 1.436 28 G CA 0.465 45.527 45.100 -0.063 0.000 1.036 28 G HN -0.245 8.074 8.290 0.048 0.000 0.589 29 Y N -0.039 120.264 120.300 0.006 0.000 2.304 29 Y HA 0.281 4.829 4.550 -0.003 0.000 0.328 29 Y C -0.314 175.581 175.900 -0.009 0.000 1.123 29 Y CA -2.563 55.536 58.100 -0.002 0.000 1.218 29 Y CB 0.685 39.145 38.460 0.001 0.000 1.207 29 Y HN -0.490 7.623 8.280 -0.279 0.000 0.495 30 c N 6.154 124.820 118.600 0.109 0.000 2.289 30 c HA 0.000 4.547 4.570 -0.039 0.000 0.340 30 c C -0.402 173.761 174.090 0.122 0.000 1.152 30 c CA -0.613 55.742 56.329 0.044 0.000 1.650 30 c CB -2.621 39.901 42.510 0.020 0.000 2.203 30 c HN 0.391 8.701 8.230 0.133 0.000 0.511 31 N N 5.280 124.058 118.700 0.130 0.000 2.444 31 N HA -0.089 4.778 4.740 0.213 0.000 0.255 31 N C 0.117 175.670 175.510 0.072 0.000 1.255 31 N CA -0.637 52.511 53.050 0.165 0.000 0.933 31 N CB 0.758 39.360 38.487 0.192 0.000 1.143 31 N HN -0.149 8.244 8.380 0.022 0.000 0.453 32 S N -1.832 113.903 115.700 0.058 0.000 3.305 32 S HA -0.002 4.483 4.470 0.025 0.000 0.248 32 S C -0.523 174.093 174.600 0.027 0.000 1.288 32 S CA 1.101 59.320 58.200 0.032 0.000 1.249 32 S CB -1.212 62.001 63.200 0.022 0.000 1.116 32 S HN 0.438 8.789 8.310 0.068 0.000 0.465 33 K N -0.407 120.007 120.400 0.024 0.000 2.625 33 K HA 0.163 4.493 4.320 0.016 0.000 0.190 33 K C -1.272 175.332 176.600 0.006 0.000 1.174 33 K CA -0.768 55.528 56.287 0.016 0.000 1.103 33 K CB 1.318 33.827 32.500 0.015 0.000 0.900 33 K HN 0.021 8.165 8.250 0.026 0.122 0.540 34 A N -1.082 121.742 122.820 0.007 0.000 2.799 34 A HA -0.266 4.054 4.320 0.000 0.000 0.287 34 A C -0.513 177.056 177.584 -0.024 0.000 1.484 34 A CA 1.453 53.488 52.037 -0.002 0.000 0.813 34 A CB -1.876 17.128 19.000 0.006 0.000 1.009 34 A HN -0.241 7.917 8.150 0.015 0.000 0.545 35 V N -3.880 116.014 119.914 -0.033 0.000 2.878 35 V HA -0.160 3.926 4.120 -0.057 0.000 0.250 35 V C 0.626 176.656 176.094 -0.107 0.000 1.075 35 V CA 1.474 63.737 62.300 -0.061 0.000 1.096 35 V CB 0.506 32.299 31.823 -0.050 0.000 0.724 35 V HN -0.546 7.718 8.190 -0.019 -0.086 0.467 36 c N -4.752 113.778 118.600 -0.116 0.000 3.727 36 c HA -0.376 4.273 4.570 -0.171 -0.182 0.293 36 c C 0.080 173.995 174.090 -0.292 0.000 1.339 36 c CA -1.255 54.970 56.329 -0.174 0.000 2.150 36 c CB -3.819 38.620 42.510 -0.118 0.000 1.383 36 c HN -0.318 7.974 8.230 -0.073 -0.106 0.614 37 V N 0.324 119.975 119.914 -0.438 0.000 2.442 37 V HA -0.313 3.634 4.120 -0.288 0.000 0.272 37 V C 0.165 175.938 176.094 -0.536 0.000 0.989 37 V CA 2.120 64.128 62.300 -0.487 0.000 1.123 37 V CB -1.076 30.422 31.823 -0.542 0.000 1.008 37 V HN -0.517 7.588 8.190 -0.420 -0.167 0.469 38 c N 6.988 125.411 118.600 -0.295 0.000 2.580 38 c HA -0.075 4.475 4.570 -0.170 -0.081 0.371 38 c C -0.479 173.649 174.090 0.064 0.000 1.308 38 c CA -0.286 55.939 56.329 -0.174 0.000 2.428 38 c CB -0.005 42.287 42.510 -0.363 0.000 2.529 38 c HN 0.117 8.185 8.230 -0.270 0.000 0.657 39 R N 0.331 120.971 120.500 0.233 0.000 2.584 39 R HA 0.368 4.865 4.340 0.262 0.000 0.276 39 R C -1.521 174.918 176.300 0.232 0.000 1.046 39 R CA -1.242 55.008 56.100 0.250 0.000 0.906 39 R CB 2.009 32.407 30.300 0.162 0.000 1.215 39 R HN 0.720 9.006 8.270 0.201 0.104 0.449 40 N N 0.000 118.721 118.700 0.036 0.000 1.763 40 N HA 0.000 4.699 4.740 -0.156 -0.052 0.220 40 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 40 N CB 0.000 38.319 38.487 -0.279 0.000 1.341 40 N HN 0.000 8.388 8.380 0.013 0.000 0.667