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 1ne5_4_A DATA FIRST_RESID 1 DATA SEQUENCE DRDScVDKSR cAKYGYYQEc QDccKNAGHN GGTcMFFKcK cA 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 D HA 0.000 4.645 4.640 0.008 0.000 0.175 1 D C 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 54.006 54.000 0.009 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 R N 0.807 121.316 120.500 0.016 0.000 2.795 2 R HA 0.154 4.509 4.340 0.025 0.000 0.320 2 R C -0.835 175.477 176.300 0.020 0.000 1.223 2 R CA -0.081 56.031 56.100 0.020 0.000 1.305 2 R CB 1.368 31.678 30.300 0.017 0.000 1.318 2 R HN -0.056 8.221 8.270 0.012 0.000 0.636 3 D N 1.586 121.999 120.400 0.021 0.000 2.095 3 D HA -0.179 4.470 4.640 0.016 0.000 0.192 3 D C -0.009 176.306 176.300 0.025 0.000 0.990 3 D CA 1.433 55.445 54.000 0.020 0.000 0.836 3 D CB 0.384 41.195 40.800 0.018 0.000 0.979 3 D HN -0.204 8.179 8.370 0.021 0.000 0.447 4 S N -1.294 114.427 115.700 0.034 0.000 3.385 4 S HA -0.298 4.201 4.470 0.047 0.000 0.613 4 S C 0.207 174.828 174.600 0.034 0.000 0.653 4 S CA -0.202 58.020 58.200 0.038 0.000 1.401 4 S CB 0.314 63.533 63.200 0.032 0.000 1.031 4 S HN 0.079 8.413 8.310 0.040 0.000 0.883 5 c N 6.623 125.247 118.600 0.039 0.000 2.472 5 c HA -0.057 4.532 4.570 0.032 0.000 0.278 5 c C 1.980 176.094 174.090 0.039 0.000 1.447 5 c CA 0.495 56.847 56.329 0.037 0.000 1.773 5 c CB -1.442 41.092 42.510 0.041 0.000 1.793 5 c HN 0.818 9.077 8.230 0.047 0.000 0.544 6 V N -0.298 119.639 119.914 0.039 0.000 2.453 6 V HA -0.301 4.013 4.120 0.044 -0.167 0.252 6 V C 0.765 176.881 176.094 0.037 0.000 1.068 6 V CA 2.686 65.010 62.300 0.039 0.000 1.070 6 V CB -0.207 31.638 31.823 0.035 0.000 0.664 6 V HN -0.149 8.012 8.190 0.038 0.051 0.461 7 D N -4.330 116.089 120.400 0.032 0.000 2.670 7 D HA 0.173 4.829 4.640 0.027 0.000 0.255 7 D C -0.702 175.611 176.300 0.021 0.000 1.286 7 D CA -0.041 53.974 54.000 0.026 0.000 0.830 7 D CB -0.442 40.372 40.800 0.024 0.000 1.065 7 D HN -0.781 7.582 8.370 0.031 0.026 0.486 8 K N -0.402 120.013 120.400 0.025 0.000 2.606 8 K HA 0.155 4.484 4.320 0.015 0.000 0.199 8 K C -0.518 176.097 176.600 0.024 0.000 1.403 8 K CA 0.308 56.607 56.287 0.021 0.000 1.011 8 K CB 2.449 34.962 32.500 0.021 0.000 1.623 8 K HN -0.140 7.955 8.250 0.031 0.174 0.512 9 S N 0.464 116.187 115.700 0.038 0.000 2.442 9 S HA 0.089 4.586 4.470 0.045 0.000 0.297 9 S C -0.454 174.191 174.600 0.076 0.000 1.131 9 S CA -0.821 57.412 58.200 0.055 0.000 1.092 9 S CB 0.707 63.944 63.200 0.062 0.000 0.998 9 S HN -0.276 8.059 8.310 0.040 0.000 0.478 10 R N 5.541 126.084 120.500 0.072 0.000 3.372 10 R HA -0.207 4.139 4.340 0.009 0.000 0.245 10 R C -1.392 174.972 176.300 0.106 0.000 1.061 10 R CA 1.585 57.711 56.100 0.045 0.000 1.113 10 R CB 0.555 30.849 30.300 -0.010 0.000 0.921 10 R HN 0.193 8.500 8.270 0.062 0.000 0.485 11 c N -4.509 114.067 118.600 -0.040 0.000 3.216 11 c HA 0.071 4.296 4.570 -0.574 0.000 0.346 11 c C -1.769 172.098 174.090 -0.371 0.000 1.384 11 c CA -0.971 55.197 56.329 -0.268 0.000 1.208 11 c CB 2.699 45.185 42.510 -0.041 0.000 1.483 11 c HN -0.136 8.032 8.230 -0.103 0.000 0.453 12 A N 0.132 122.616 122.820 -0.560 0.000 2.301 12 A HA 0.433 4.643 4.320 -0.184 0.000 0.287 12 A C -0.146 177.427 177.584 -0.019 0.000 1.274 12 A CA -0.591 51.293 52.037 -0.254 0.000 0.865 12 A CB 1.398 20.198 19.000 -0.334 0.000 1.324 12 A HN 0.265 7.926 8.150 -0.816 0.000 0.508 13 K N -2.045 118.273 120.400 -0.138 0.000 2.074 13 K HA -0.256 3.435 4.320 -1.049 0.000 0.209 13 K C -1.512 174.596 176.600 -0.820 0.000 1.048 13 K CA 2.871 58.715 56.287 -0.737 0.000 0.926 13 K CB 0.191 32.087 32.500 -1.008 0.000 0.713 13 K HN 0.507 8.698 8.250 -0.098 0.000 0.444 14 Y N -9.509 110.749 120.300 -0.070 0.000 2.879 14 Y HA -0.092 4.455 4.550 -0.048 -0.026 0.385 14 Y C -1.220 174.685 175.900 0.009 0.000 1.153 14 Y CA -2.006 56.070 58.100 -0.040 0.000 1.245 14 Y CB 1.083 39.521 38.460 -0.037 0.000 1.472 14 Y HN -0.872 7.271 8.280 -0.219 0.006 0.490 15 G N 0.104 109.055 108.800 0.252 0.000 2.545 15 G HA2 -0.266 3.784 3.960 0.149 0.000 0.211 15 G HA3 -0.266 3.837 3.960 0.238 0.000 0.211 15 G C -2.501 172.514 174.900 0.192 0.000 1.167 15 G CA -0.322 44.899 45.100 0.202 0.000 1.151 15 G HN -0.178 8.234 8.290 0.205 0.000 0.581 16 Y N 2.679 123.060 120.300 0.134 0.000 2.334 16 Y HA 0.246 4.878 4.550 0.136 0.000 0.328 16 Y C -1.044 175.005 175.900 0.248 0.000 1.130 16 Y CA -0.059 58.130 58.100 0.148 0.000 1.163 16 Y CB 1.765 40.290 38.460 0.108 0.000 1.207 16 Y HN 0.076 8.560 8.280 0.340 0.000 0.471 17 Y N 7.340 127.738 120.300 0.162 0.000 2.294 17 Y HA 0.188 4.879 4.550 0.235 0.000 0.329 17 Y C -0.937 175.048 175.900 0.143 0.000 1.135 17 Y CA -0.918 57.283 58.100 0.169 0.000 1.213 17 Y CB 1.712 40.214 38.460 0.070 0.000 1.141 17 Y HN 0.218 8.433 8.280 -0.109 0.000 0.446 18 Q N 5.883 125.733 119.800 0.083 0.000 2.268 18 Q HA -0.509 3.952 4.340 0.201 0.000 0.210 18 Q C 1.492 177.379 176.000 -0.189 0.000 0.988 18 Q CA 3.505 59.319 55.803 0.018 0.000 0.883 18 Q CB -0.032 28.705 28.738 -0.001 0.000 0.911 18 Q HN 0.628 9.012 8.270 0.190 0.000 0.430 19 E N -0.936 118.938 120.200 -0.543 0.000 2.051 19 E HA -0.257 3.928 4.350 -0.275 0.000 0.192 19 E C 2.007 178.518 176.600 -0.148 0.000 0.991 19 E CA 2.863 59.006 56.400 -0.428 0.000 0.799 19 E CB -0.347 28.915 29.700 -0.729 0.000 0.748 19 E HN 0.424 8.137 8.360 -1.020 0.036 0.449 20 c N 0.201 118.775 118.600 -0.044 0.000 2.473 20 c HA -0.163 4.443 4.570 0.060 0.000 0.279 20 c C 2.121 176.204 174.090 -0.011 0.000 1.250 20 c CA 2.807 59.162 56.329 0.044 0.000 1.713 20 c CB -1.391 41.188 42.510 0.115 0.000 2.066 20 c HN -0.358 7.758 8.230 -0.060 0.078 0.474 21 Q N -0.337 119.429 119.800 -0.056 0.000 2.181 21 Q HA -0.434 3.957 4.340 -0.055 -0.084 0.205 21 Q C 2.082 178.077 176.000 -0.008 0.000 0.980 21 Q CA 3.130 58.899 55.803 -0.056 0.000 0.862 21 Q CB -1.121 27.555 28.738 -0.103 0.000 0.905 21 Q HN -0.005 8.217 8.270 -0.079 0.000 0.429 22 D N 0.107 120.498 120.400 -0.015 0.000 2.097 22 D HA -0.248 4.395 4.640 0.004 0.000 0.197 22 D C 1.379 177.678 176.300 -0.002 0.000 0.984 22 D CA 3.567 57.561 54.000 -0.009 0.000 0.826 22 D CB 0.249 41.029 40.800 -0.032 0.000 0.973 22 D HN -0.379 7.944 8.370 -0.037 0.024 0.460 23 c N -0.782 117.817 118.600 -0.002 0.000 2.418 23 c HA -0.426 4.147 4.570 0.005 0.000 0.280 23 c C 1.543 175.651 174.090 0.030 0.000 1.223 23 c CA 3.983 60.319 56.329 0.012 0.000 1.736 23 c CB -1.838 40.683 42.510 0.020 0.000 2.056 23 c HN -0.546 7.600 8.230 -0.012 0.076 0.459 24 c N 1.258 119.888 118.600 0.050 0.000 2.367 24 c HA -0.457 4.199 4.570 0.143 0.000 0.276 24 c C 1.952 176.100 174.090 0.096 0.000 1.195 24 c CA 4.262 60.656 56.329 0.108 0.000 1.756 24 c CB -1.770 40.801 42.510 0.102 0.000 2.046 24 c HN -0.177 8.076 8.230 0.038 0.000 0.453 25 K N -1.440 118.997 120.400 0.062 0.000 2.160 25 K HA -0.339 4.089 4.320 0.060 -0.072 0.206 25 K C 1.677 178.276 176.600 -0.002 0.000 1.047 25 K CA 2.956 59.266 56.287 0.039 0.000 0.930 25 K CB -0.564 31.955 32.500 0.032 0.000 0.720 25 K HN -0.353 7.927 8.250 0.049 0.000 0.450 26 N N -2.638 116.060 118.700 -0.003 0.000 2.409 26 N HA -0.110 4.618 4.740 -0.020 0.000 0.179 26 N C 0.661 176.147 175.510 -0.039 0.000 1.032 26 N CA 1.687 54.726 53.050 -0.018 0.000 0.898 26 N CB 0.363 38.844 38.487 -0.010 0.000 0.971 26 N HN -0.393 7.852 8.380 0.010 0.141 0.441 27 A N -1.171 121.620 122.820 -0.048 0.000 1.874 27 A HA -0.078 4.206 4.320 -0.061 0.000 0.214 27 A C -0.136 177.325 177.584 -0.206 0.000 1.189 27 A CA 1.551 53.535 52.037 -0.089 0.000 0.615 27 A CB 1.142 20.119 19.000 -0.038 0.000 0.830 27 A HN -0.202 7.768 8.150 -0.018 0.169 0.443 28 G N -3.824 104.772 108.800 -0.340 0.000 3.829 28 G HA2 -0.067 3.756 3.960 -0.228 0.000 0.226 28 G HA3 -0.067 3.620 3.960 -0.455 0.000 0.226 28 G C -1.582 172.936 174.900 -0.638 0.000 1.243 28 G CA 0.045 44.885 45.100 -0.433 0.000 1.211 28 G HN -0.288 7.843 8.290 -0.266 0.000 0.641 29 H N -1.736 117.335 119.070 0.001 0.000 4.005 29 H HA 0.357 4.915 4.556 0.002 0.000 0.376 29 H C -0.116 175.213 175.328 0.002 0.000 1.632 29 H CA -0.926 55.122 56.048 0.001 0.000 1.103 29 H CB 1.637 31.399 29.762 -0.001 0.000 1.413 29 H HN -0.643 7.561 8.280 -0.126 0.000 0.736 30 N N -0.567 118.231 118.700 0.163 0.000 2.564 30 N HA 0.064 4.845 4.740 0.067 0.000 0.202 30 N C -0.417 175.130 175.510 0.062 0.000 1.052 30 N CA 0.470 53.569 53.050 0.082 0.000 0.872 30 N CB 1.754 40.278 38.487 0.062 0.000 1.303 30 N HN 0.342 8.842 8.380 0.199 0.000 0.440 31 G N -3.411 105.421 108.800 0.053 0.000 2.392 31 G HA2 -0.029 4.160 3.960 0.019 0.000 0.260 31 G HA3 -0.029 3.924 3.960 -0.011 0.000 0.260 31 G C -3.011 171.875 174.900 -0.023 0.000 1.226 31 G CA -0.187 44.918 45.100 0.009 0.000 0.913 31 G HN -0.590 7.740 8.290 0.067 0.000 0.483 32 G N -3.512 105.240 108.800 -0.080 0.000 2.570 32 G HA2 0.406 4.428 3.960 -0.068 0.000 0.310 32 G HA3 0.406 4.537 3.960 -0.054 -0.203 0.310 32 G C -2.218 172.599 174.900 -0.138 0.000 1.266 32 G CA 0.326 45.377 45.100 -0.082 0.000 0.825 32 G HN -0.133 8.079 8.290 -0.130 0.000 0.483 33 T N -0.019 114.483 114.554 -0.086 0.000 2.883 33 T HA 0.258 4.512 4.350 -0.160 0.000 0.296 33 T C -2.437 172.256 174.700 -0.012 0.000 1.117 33 T CA -1.699 60.353 62.100 -0.081 0.000 1.006 33 T CB 2.788 71.627 68.868 -0.048 0.000 1.191 33 T HN 0.095 8.196 8.240 -0.050 0.109 0.508 34 c N 5.457 124.070 118.600 0.021 0.000 2.307 34 c HA 0.526 5.275 4.570 0.051 -0.149 0.340 34 c C -1.179 172.955 174.090 0.074 0.000 1.275 34 c CA -1.849 54.513 56.329 0.054 0.000 1.811 34 c CB 0.174 42.722 42.510 0.062 0.000 2.372 34 c HN 0.264 8.503 8.230 0.014 0.000 0.531 35 M N 8.657 128.296 119.600 0.065 0.000 1.980 35 M HA 0.200 4.762 4.480 0.137 0.000 0.282 35 M C -0.818 175.548 176.300 0.109 0.000 0.878 35 M CA -0.702 54.657 55.300 0.098 0.000 0.900 35 M CB 2.156 34.803 32.600 0.079 0.000 1.577 35 M HN 0.632 8.952 8.290 0.049 0.000 0.396 36 F N 6.224 126.062 119.950 -0.187 0.000 2.773 36 F HA -0.460 3.680 4.527 -0.928 -0.170 0.251 36 F C -1.040 174.466 175.800 -0.490 0.000 1.020 36 F CA 1.136 58.811 58.000 -0.541 0.000 0.924 36 F CB -1.589 37.214 39.000 -0.329 0.000 0.919 36 F HN 0.364 8.728 8.300 0.108 0.000 0.846 37 F N -7.138 112.612 119.950 -0.333 0.000 3.006 37 F HA -0.533 3.885 4.527 -0.308 -0.075 0.289 37 F C -1.197 174.491 175.800 -0.186 0.000 0.772 37 F CA 1.176 58.965 58.000 -0.353 0.000 1.162 37 F CB -3.137 35.530 39.000 -0.554 0.000 1.382 37 F HN -0.243 7.793 8.300 -0.440 0.000 0.406 38 K N -1.943 118.476 120.400 0.032 0.000 2.307 38 K HA 0.194 4.550 4.320 0.060 0.000 0.263 38 K C -1.207 175.427 176.600 0.056 0.000 0.973 38 K CA -1.674 54.648 56.287 0.059 0.000 0.846 38 K CB 1.592 34.143 32.500 0.085 0.000 1.100 38 K HN -0.958 7.109 8.250 -0.001 0.182 0.438 39 c N 7.811 126.447 118.600 0.060 0.000 2.289 39 c HA 0.273 4.884 4.570 0.069 0.000 0.340 39 c C -0.676 173.439 174.090 0.041 0.000 1.152 39 c CA -0.607 55.760 56.329 0.063 0.000 1.650 39 c CB -1.628 40.930 42.510 0.081 0.000 2.203 39 c HN 0.821 9.086 8.230 0.058 0.000 0.511 40 K N 7.979 128.395 120.400 0.027 0.000 2.185 40 K HA 0.400 4.727 4.320 0.011 0.000 0.240 40 K C -0.565 176.028 176.600 -0.012 0.000 0.983 40 K CA -1.334 54.957 56.287 0.008 0.000 0.873 40 K CB 3.355 35.857 32.500 0.004 0.000 1.118 40 K HN 0.174 8.441 8.250 0.028 0.000 0.441 41 c N -1.121 117.460 118.600 -0.033 0.000 2.551 41 c HA 0.453 5.098 4.570 -0.037 -0.097 0.377 41 c C -0.067 173.979 174.090 -0.075 0.000 1.622 41 c CA -0.932 55.361 56.329 -0.060 0.000 1.980 41 c CB 0.701 43.139 42.510 -0.119 0.000 1.946 41 c HN 0.150 8.359 8.230 -0.035 0.000 0.525 42 A N 0.000 122.766 122.820 -0.090 0.000 2.254 42 A HA 0.000 4.281 4.320 -0.065 0.000 0.244 42 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 42 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 42 A HN 0.000 8.089 8.150 -0.102 0.000 0.486