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 1c55_1_A DATA FIRST_RESID 1 DATA SEQUENCE WCSTCLDLAc GASREcYDPc FKAFGRAHGK cMNNKcRcYT 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 W HA 0.000 4.665 4.660 0.009 0.000 0.303 1 W C 0.000 176.527 176.519 0.014 0.000 1.175 1 W CA 0.000 57.352 57.345 0.012 0.000 1.226 1 W CB 0.000 29.469 29.460 0.016 0.000 1.126 2 C N 0.512 119.631 119.300 -0.301 0.000 3.277 2 C HA 0.496 4.820 4.460 -0.227 0.000 0.367 2 C C -0.860 173.994 174.990 -0.226 0.000 1.949 2 C CA -0.908 57.871 59.018 -0.397 0.000 1.428 2 C CB 2.536 29.794 27.740 -0.804 0.000 2.409 2 C HN -0.304 7.789 8.230 -0.228 0.000 0.460 3 S N -0.720 114.865 115.700 -0.192 0.000 4.074 3 S HA -0.061 4.382 4.470 -0.045 0.000 0.220 3 S C 0.052 174.647 174.600 -0.008 0.000 1.164 3 S CA 0.528 58.685 58.200 -0.072 0.000 1.020 3 S CB 0.519 63.694 63.200 -0.042 0.000 1.299 3 S HN 0.537 8.711 8.310 -0.225 0.000 0.509 4 T N 2.815 117.306 114.554 -0.105 0.000 4.029 4 T HA 0.131 4.443 4.350 -0.064 0.000 0.226 4 T C -1.634 173.049 174.700 -0.028 0.000 0.838 4 T CA 0.005 61.955 62.100 -0.250 0.000 0.907 4 T CB -2.077 66.420 68.868 -0.619 0.000 1.296 4 T HN -0.047 8.102 8.240 -0.153 0.000 0.711 5 C N 0.517 119.884 119.300 0.111 0.000 2.417 5 C HA 0.204 4.696 4.460 0.054 0.000 0.324 5 C C -0.460 174.607 174.990 0.127 0.000 1.240 5 C CA -0.571 58.474 59.018 0.045 0.000 1.632 5 C CB 2.460 30.083 27.740 -0.195 0.000 2.241 5 C HN 0.033 8.238 8.230 0.118 0.096 0.499 6 L N 3.223 124.521 121.223 0.125 0.000 2.344 6 L HA 0.305 4.668 4.340 0.038 0.000 0.272 6 L C -0.126 176.771 176.870 0.046 0.000 1.035 6 L CA -1.173 53.711 54.840 0.073 0.000 0.807 6 L CB 1.543 43.655 42.059 0.089 0.000 1.237 6 L HN -0.156 8.148 8.230 0.123 0.000 0.442 7 D N 0.350 120.768 120.400 0.031 0.000 2.336 7 D HA -0.048 4.627 4.640 0.059 0.000 0.229 7 D C -0.448 175.878 176.300 0.043 0.000 1.061 7 D CA 0.559 54.585 54.000 0.043 0.000 0.875 7 D CB 0.186 41.007 40.800 0.034 0.000 0.904 7 D HN 0.141 8.518 8.370 0.011 0.000 0.525 8 L N 0.485 121.733 121.223 0.042 0.000 2.281 8 L HA 0.134 4.496 4.340 0.037 0.000 0.285 8 L C -1.286 175.615 176.870 0.053 0.000 1.074 8 L CA -0.654 54.212 54.840 0.043 0.000 0.817 8 L CB 1.118 43.203 42.059 0.042 0.000 1.168 8 L HN -0.514 7.639 8.230 0.042 0.102 0.434 9 A N 5.047 127.897 122.820 0.049 0.000 2.484 9 A HA 0.127 4.636 4.320 0.057 -0.155 0.268 9 A C 0.045 177.659 177.584 0.051 0.000 1.114 9 A CA -0.904 51.164 52.037 0.052 0.000 0.780 9 A CB -0.223 18.805 19.000 0.045 0.000 1.061 9 A HN 0.237 8.414 8.150 0.044 0.000 0.505 10 c N 2.262 120.896 118.600 0.057 0.000 2.924 10 c HA -0.155 4.452 4.570 0.063 0.000 0.355 10 c C 1.183 175.301 174.090 0.047 0.000 1.330 10 c CA 0.449 56.812 56.329 0.057 0.000 2.007 10 c CB 0.330 42.877 42.510 0.060 0.000 2.504 10 c HN -0.170 8.147 8.230 0.060 -0.051 0.751 11 G N -0.339 108.487 108.800 0.044 0.000 3.302 11 G HA2 -0.204 3.775 3.960 0.031 0.000 0.216 11 G HA3 -0.204 3.776 3.960 0.033 0.000 0.216 11 G C -1.965 172.954 174.900 0.031 0.000 1.008 11 G CA 0.042 45.162 45.100 0.034 0.000 0.852 11 G HN 0.707 9.026 8.290 0.048 0.000 0.485 12 A N -0.035 122.808 122.820 0.038 0.000 2.408 12 A HA 0.419 4.752 4.320 0.023 0.000 0.295 12 A C -0.086 177.525 177.584 0.045 0.000 1.040 12 A CA -1.048 51.009 52.037 0.033 0.000 0.707 12 A CB 1.454 20.473 19.000 0.031 0.000 1.235 12 A HN -0.362 7.815 8.150 0.046 0.000 0.418 13 S N 3.698 119.417 115.700 0.031 0.000 2.378 13 S HA -0.522 3.987 4.470 0.064 0.000 0.221 13 S C 1.847 176.499 174.600 0.087 0.000 1.037 13 S CA 3.757 61.983 58.200 0.043 0.000 1.069 13 S CB 0.052 63.243 63.200 -0.015 0.000 1.006 13 S HN 0.565 8.884 8.310 0.015 0.000 0.423 14 R N -0.269 120.256 120.500 0.041 0.000 2.140 14 R HA -0.286 4.142 4.340 0.148 0.000 0.250 14 R C 2.567 178.971 176.300 0.173 0.000 1.150 14 R CA 3.143 59.308 56.100 0.107 0.000 0.966 14 R CB -0.868 29.448 30.300 0.027 0.000 0.869 14 R HN 0.307 8.569 8.270 -0.012 0.000 0.445 15 E N -1.894 118.370 120.200 0.107 0.000 2.085 15 E HA -0.217 4.184 4.350 0.086 0.000 0.194 15 E C 0.774 177.437 176.600 0.106 0.000 0.994 15 E CA 2.909 59.364 56.400 0.092 0.000 0.801 15 E CB -0.296 29.442 29.700 0.064 0.000 0.743 15 E HN 0.456 8.852 8.360 0.076 0.010 0.453 16 c N -2.375 116.299 118.600 0.123 0.000 2.634 16 c HA -0.039 4.590 4.570 0.098 0.000 0.268 16 c C 1.228 175.413 174.090 0.159 0.000 1.322 16 c CA 1.188 57.591 56.329 0.123 0.000 1.737 16 c CB -1.153 41.428 42.510 0.118 0.000 1.976 16 c HN -0.369 7.845 8.230 0.120 0.089 0.547 17 Y N 2.557 122.890 120.300 0.054 0.000 2.206 17 Y HA -0.415 4.178 4.550 0.072 0.000 0.292 17 Y C 1.179 177.145 175.900 0.110 0.000 1.123 17 Y CA 3.876 62.011 58.100 0.058 0.000 1.142 17 Y CB 0.096 38.554 38.460 -0.003 0.000 1.006 17 Y HN 0.609 8.819 8.280 0.292 0.246 0.518 18 D N -0.733 119.717 120.400 0.082 0.000 2.104 18 D HA -0.181 4.414 4.640 -0.075 0.000 0.194 18 D C -0.235 176.050 176.300 -0.025 0.000 0.994 18 D CA 5.821 59.826 54.000 0.008 0.000 0.830 18 D CB -2.119 38.759 40.800 0.131 0.000 0.959 18 D HN 0.137 8.586 8.370 0.308 0.106 0.452 19 P HA -0.064 4.323 4.420 -0.054 0.000 0.214 19 P C 1.185 178.455 177.300 -0.050 0.000 1.162 19 P CA 2.248 65.329 63.100 -0.033 0.000 0.871 19 P CB -0.263 31.432 31.700 -0.010 0.000 0.783 20 c N -1.893 116.720 118.600 0.023 0.000 2.403 20 c HA -0.322 4.362 4.570 0.191 0.000 0.277 20 c C 1.924 176.075 174.090 0.103 0.000 1.248 20 c CA 4.352 60.760 56.329 0.132 0.000 1.762 20 c CB -2.249 40.370 42.510 0.182 0.000 2.014 20 c HN -0.475 7.782 8.230 0.044 0.000 0.486 21 F N -0.062 119.765 119.950 -0.205 0.000 2.325 21 F HA -0.250 4.249 4.527 -0.154 -0.064 0.299 21 F C 1.010 176.710 175.800 -0.166 0.000 1.090 21 F CA 2.720 60.573 58.000 -0.246 0.000 1.392 21 F CB 0.240 38.895 39.000 -0.575 0.000 1.053 21 F HN 0.085 8.367 8.300 -0.012 0.011 0.521 22 K N -1.709 118.552 120.400 -0.232 0.000 2.284 22 K HA -0.149 3.921 4.320 -0.416 0.000 0.198 22 K C 1.247 177.695 176.600 -0.253 0.000 1.048 22 K CA 1.179 57.296 56.287 -0.284 0.000 0.987 22 K CB -0.177 32.232 32.500 -0.151 0.000 0.800 22 K HN -0.503 7.556 8.250 -0.103 0.129 0.486 23 A N -1.915 120.753 122.820 -0.253 0.000 1.859 23 A HA 0.066 4.199 4.320 -0.311 0.000 0.212 23 A C 1.422 178.779 177.584 -0.379 0.000 1.238 23 A CA 2.088 53.901 52.037 -0.374 0.000 0.613 23 A CB -0.056 18.620 19.000 -0.541 0.000 0.904 23 A HN 0.455 8.371 8.150 -0.206 0.110 0.457 24 F N -1.975 117.915 119.950 -0.100 0.000 2.187 24 F HA -0.056 4.423 4.527 -0.080 0.000 0.295 24 F C 1.444 177.171 175.800 -0.120 0.000 1.091 24 F CA 1.485 59.431 58.000 -0.090 0.000 1.308 24 F CB 0.643 39.604 39.000 -0.065 0.000 1.030 24 F HN -0.386 7.779 8.300 -0.224 0.000 0.487 25 G N -4.001 104.807 108.800 0.014 0.000 3.736 25 G HA2 -0.235 3.585 3.960 -0.332 0.000 0.196 25 G HA3 -0.235 3.685 3.960 -0.066 0.000 0.196 25 G C -1.931 172.927 174.900 -0.069 0.000 1.811 25 G CA 0.314 45.327 45.100 -0.145 0.000 1.175 25 G HN -0.374 7.931 8.290 0.025 0.000 0.429 26 R N 1.467 122.051 120.500 0.139 0.000 2.536 26 R HA 0.135 4.794 4.340 0.532 0.000 0.279 26 R C -1.163 175.323 176.300 0.310 0.000 1.001 26 R CA -1.095 55.192 56.100 0.311 0.000 1.027 26 R CB 1.396 31.793 30.300 0.161 0.000 1.096 26 R HN -0.207 8.126 8.270 0.106 0.000 0.502 27 A N 3.163 126.149 122.820 0.277 0.000 2.798 27 A HA 0.039 4.432 4.320 0.121 0.000 0.316 27 A C -1.374 176.282 177.584 0.120 0.000 1.506 27 A CA -0.142 51.973 52.037 0.129 0.000 1.162 27 A CB -0.836 18.171 19.000 0.012 0.000 1.138 27 A HN 0.330 8.639 8.150 0.266 0.000 0.532 28 H N 4.310 123.354 119.070 -0.043 0.000 3.021 28 H HA 0.119 4.612 4.556 -0.106 0.000 0.293 28 H C -1.666 173.436 175.328 -0.376 0.000 1.244 28 H CA -0.180 55.746 56.048 -0.204 0.000 1.596 28 H CB 1.859 31.440 29.762 -0.302 0.000 1.720 28 H HN -0.375 7.977 8.280 0.120 0.000 0.537 29 G N 1.858 110.703 108.800 0.076 0.000 2.788 29 G HA2 0.391 4.470 3.960 0.199 0.000 0.293 29 G HA3 0.391 4.451 3.960 0.168 0.000 0.293 29 G C -2.536 172.589 174.900 0.375 0.000 1.392 29 G CA -0.400 44.825 45.100 0.209 0.000 0.810 29 G HN -0.064 8.287 8.290 0.102 0.000 0.508 30 K N -2.654 117.946 120.400 0.334 0.000 2.399 30 K HA 0.424 4.857 4.320 0.187 0.000 0.260 30 K C -2.171 174.504 176.600 0.125 0.000 1.049 30 K CA -1.886 54.524 56.287 0.205 0.000 0.890 30 K CB 4.717 37.309 32.500 0.152 0.000 1.430 30 K HN 0.099 8.421 8.250 0.320 0.119 0.459 31 c N 2.463 121.115 118.600 0.086 0.000 2.176 31 c HA 0.318 5.053 4.570 0.076 -0.119 0.329 31 c C -1.024 173.097 174.090 0.053 0.000 1.113 31 c CA -1.135 55.235 56.329 0.069 0.000 1.562 31 c CB -1.283 41.263 42.510 0.059 0.000 2.040 31 c HN 0.207 8.484 8.230 0.078 0.000 0.460 32 M N 7.086 126.717 119.600 0.052 0.000 2.404 32 M HA 0.267 4.771 4.480 0.039 0.000 0.338 32 M C -0.440 175.900 176.300 0.068 0.000 1.150 32 M CA -0.623 54.705 55.300 0.046 0.000 1.016 32 M CB 3.097 35.714 32.600 0.029 0.000 1.672 32 M HN 0.742 9.067 8.290 0.058 0.000 0.448 33 N N 2.650 121.394 118.700 0.073 0.000 2.725 33 N HA -0.440 4.348 4.740 0.081 0.000 0.249 33 N C -1.051 174.507 175.510 0.081 0.000 1.103 33 N CA 1.091 54.196 53.050 0.091 0.000 0.707 33 N CB -1.474 37.100 38.487 0.146 0.000 1.043 33 N HN 0.934 9.351 8.380 0.062 0.000 0.553 34 N N -11.093 107.645 118.700 0.064 0.000 2.936 34 N HA -0.449 4.321 4.740 0.050 0.000 0.236 34 N C -1.489 174.059 175.510 0.063 0.000 0.930 34 N CA 1.953 55.038 53.050 0.058 0.000 0.966 34 N CB -0.711 37.810 38.487 0.055 0.000 1.090 34 N HN 0.431 8.828 8.380 0.057 0.017 0.592 35 K N -2.760 117.683 120.400 0.071 0.000 2.324 35 K HA 0.406 4.950 4.320 0.067 -0.183 0.253 35 K C -1.054 175.587 176.600 0.069 0.000 0.932 35 K CA -2.442 53.888 56.287 0.071 0.000 0.799 35 K CB 2.795 35.344 32.500 0.081 0.000 1.154 35 K HN -0.234 7.834 8.250 0.074 0.226 0.425 36 c N 4.219 122.864 118.600 0.076 0.000 2.624 36 c HA 0.133 4.974 4.570 0.094 -0.215 0.397 36 c C -0.059 174.091 174.090 0.100 0.000 1.331 36 c CA 0.990 57.375 56.329 0.093 0.000 1.716 36 c CB -1.576 40.996 42.510 0.102 0.000 2.452 36 c HN 0.346 8.620 8.230 0.073 0.000 0.586 37 R N 5.511 126.070 120.500 0.098 0.000 2.215 37 R HA 0.341 4.717 4.340 0.059 0.000 0.337 37 R C -0.679 175.704 176.300 0.139 0.000 1.010 37 R CA -1.140 55.007 56.100 0.078 0.000 0.871 37 R CB 1.784 32.097 30.300 0.022 0.000 1.134 37 R HN 1.203 9.418 8.270 0.101 0.116 0.477 38 c N 5.955 124.611 118.600 0.093 0.000 2.585 38 c HA -0.011 4.596 4.570 0.062 0.000 0.406 38 c C -1.104 172.891 174.090 -0.158 0.000 1.312 38 c CA 0.928 57.240 56.329 -0.028 0.000 1.924 38 c CB -1.186 41.282 42.510 -0.071 0.000 2.578 38 c HN 0.407 8.718 8.230 0.136 0.000 0.580 39 Y N 1.138 121.313 120.300 -0.208 0.000 2.638 39 Y HA 0.423 4.785 4.550 -0.312 0.000 0.339 39 Y C -2.000 173.737 175.900 -0.272 0.000 1.084 39 Y CA -1.764 56.188 58.100 -0.248 0.000 1.068 39 Y CB 3.022 41.385 38.460 -0.162 0.000 1.294 39 Y HN 0.123 8.151 8.280 -0.421 0.000 0.480 40 T N 0.000 114.423 114.554 -0.219 0.000 3.816 40 T HA 0.000 3.998 4.350 -0.587 0.000 0.228 40 T CA 0.000 61.908 62.100 -0.321 0.000 1.349 40 T CB 0.000 68.729 68.868 -0.232 0.000 0.612 40 T HN 0.000 8.215 8.240 -0.041 0.000 0.658