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 1epi_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 N HA 0.000 4.852 4.740 0.186 0.000 0.220 1 N C 0.000 175.664 175.510 0.257 0.000 1.280 1 N CA 0.000 53.182 53.050 0.220 0.000 0.885 1 N CB 0.000 38.550 38.487 0.104 0.000 1.341 2 S N 2.632 118.435 115.700 0.172 0.000 4.069 2 S HA 0.019 4.561 4.470 0.121 0.000 0.192 2 S C -0.726 173.944 174.600 0.117 0.000 1.441 2 S CA 0.050 58.318 58.200 0.114 0.000 0.994 2 S CB -1.493 61.724 63.200 0.028 0.000 1.456 2 S HN -0.035 8.347 8.310 0.119 0.000 0.458 3 Y N 3.505 123.833 120.300 0.047 0.000 2.326 3 Y HA -0.035 4.528 4.550 0.022 0.000 0.333 3 Y C -1.755 174.173 175.900 0.046 0.000 1.240 3 Y CA -1.198 56.924 58.100 0.036 0.000 1.365 3 Y CB -0.131 38.345 38.460 0.027 0.000 1.289 3 Y HN -0.545 7.955 8.280 0.478 0.067 0.548 4 P HA 0.008 4.651 4.420 0.074 -0.178 0.259 4 P C -1.044 176.338 177.300 0.136 0.000 1.211 4 P CA -0.171 62.987 63.100 0.097 0.000 0.810 4 P CB -0.250 31.483 31.700 0.055 0.000 0.815 5 G N 1.966 110.859 108.800 0.155 0.000 2.733 5 G HA2 0.261 4.300 3.960 0.132 0.000 0.289 5 G HA3 0.261 4.376 3.960 0.259 0.000 0.289 5 G C -2.525 172.500 174.900 0.209 0.000 1.473 5 G CA 0.170 45.385 45.100 0.191 0.000 1.123 5 G HN -0.314 8.061 8.290 0.142 0.000 0.544 6 c N -0.296 118.365 118.600 0.102 0.000 3.158 6 c HA 0.233 4.737 4.570 -0.110 0.000 0.428 6 c C -2.670 171.406 174.090 -0.023 0.000 0.985 6 c CA -3.425 52.897 56.329 -0.011 0.000 1.240 6 c CB 0.218 42.747 42.510 0.032 0.000 1.615 6 c HN 0.035 8.310 8.230 0.074 0.000 0.570 7 P HA -0.032 4.345 4.420 -0.072 0.000 0.278 7 P C 0.488 177.810 177.300 0.037 0.000 1.268 7 P CA -0.170 62.888 63.100 -0.070 0.000 0.813 7 P CB 0.424 32.034 31.700 -0.149 0.000 1.180 8 S N -0.784 114.914 115.700 -0.003 0.000 2.355 8 S HA -0.326 4.158 4.470 0.024 0.000 0.222 8 S C 0.756 175.344 174.600 -0.021 0.000 1.031 8 S CA 2.635 60.836 58.200 0.002 0.000 0.993 8 S CB -0.277 62.912 63.200 -0.018 0.000 0.859 8 S HN 0.041 8.333 8.310 -0.030 0.000 0.453 9 S N -0.287 115.355 115.700 -0.096 0.000 2.484 9 S HA -0.262 4.115 4.470 -0.156 0.000 0.250 9 S C -0.148 174.237 174.600 -0.358 0.000 0.995 9 S CA 2.033 60.094 58.200 -0.230 0.000 0.967 9 S CB -0.426 62.572 63.200 -0.337 0.000 0.752 9 S HN -0.065 8.193 8.310 -0.087 0.000 0.517 10 Y N 0.529 120.839 120.300 0.017 0.000 2.883 10 Y HA 0.090 4.751 4.550 0.185 0.000 0.385 10 Y C -1.042 174.913 175.900 0.091 0.000 1.067 10 Y CA -0.243 57.915 58.100 0.098 0.000 1.682 10 Y CB -1.039 37.463 38.460 0.069 0.000 1.606 10 Y HN -0.792 7.411 8.280 0.055 0.110 0.508 11 D N -0.906 119.567 120.400 0.122 0.000 2.520 11 D HA 0.166 4.865 4.640 0.099 0.000 0.223 11 D C 0.179 176.510 176.300 0.052 0.000 1.186 11 D CA -0.264 53.785 54.000 0.082 0.000 0.821 11 D CB 1.153 41.979 40.800 0.044 0.000 1.072 11 D HN -0.432 7.892 8.370 0.049 0.075 0.518 12 G N -1.409 107.428 108.800 0.062 0.000 3.912 12 G HA2 0.020 3.984 3.960 0.007 0.000 0.203 12 G HA3 0.020 3.991 3.960 0.018 0.000 0.203 12 G C -0.287 174.641 174.900 0.046 0.000 1.112 12 G CA 0.760 45.877 45.100 0.029 0.000 0.871 12 G HN -0.402 7.944 8.290 0.093 0.000 0.549 13 Y N -0.446 119.842 120.300 -0.019 0.000 2.256 13 Y HA -0.303 4.219 4.550 -0.047 0.000 0.288 13 Y C -1.467 174.451 175.900 0.029 0.000 1.155 13 Y CA 1.051 59.140 58.100 -0.019 0.000 1.203 13 Y CB -0.039 38.399 38.460 -0.037 0.000 0.980 13 Y HN -0.432 7.975 8.280 0.212 0.000 0.530 14 c N -2.735 115.533 118.600 -0.553 0.000 2.355 14 c HA 0.211 4.393 4.570 -0.647 0.000 0.332 14 c C 0.577 174.530 174.090 -0.227 0.000 1.255 14 c CA -1.601 54.368 56.329 -0.601 0.000 1.792 14 c CB 1.245 43.359 42.510 -0.660 0.000 2.300 14 c HN -0.505 7.528 8.230 -0.290 0.023 0.515 15 L N 1.175 122.312 121.223 -0.144 0.000 2.270 15 L HA -0.039 4.281 4.340 -0.034 0.000 0.210 15 L C 0.376 177.236 176.870 -0.015 0.000 1.104 15 L CA 1.172 55.986 54.840 -0.043 0.000 0.804 15 L CB -0.145 41.917 42.059 0.004 0.000 0.937 15 L HN 0.285 8.420 8.230 -0.159 0.000 0.450 16 N N -2.435 116.235 118.700 -0.049 0.000 2.476 16 N HA -0.001 4.806 4.740 0.113 0.000 0.287 16 N C 0.608 176.058 175.510 -0.101 0.000 1.262 16 N CA -0.250 52.791 53.050 -0.014 0.000 0.980 16 N CB 0.586 39.000 38.487 -0.121 0.000 1.163 16 N HN -0.730 7.556 8.380 -0.109 0.028 0.592 17 G N -0.488 108.243 108.800 -0.116 0.000 2.981 17 G HA2 -0.247 3.655 3.960 -0.097 0.000 0.199 17 G HA3 -0.247 3.620 3.960 -0.155 0.000 0.199 17 G C -0.528 174.282 174.900 -0.150 0.000 1.434 17 G CA 0.904 45.924 45.100 -0.134 0.000 0.800 17 G HN 0.021 8.270 8.290 -0.069 0.000 0.702 18 G N -0.524 108.170 108.800 -0.177 0.000 2.895 18 G HA2 -0.211 3.885 3.960 -0.145 0.000 0.686 18 G HA3 -0.211 3.666 3.960 -0.138 0.000 0.686 18 G C -1.121 173.737 174.900 -0.069 0.000 1.108 18 G CA -0.734 44.286 45.100 -0.133 0.000 0.761 18 G HN -0.283 7.883 8.290 -0.207 0.000 0.611 19 V N 2.728 122.616 119.914 -0.044 0.000 2.284 19 V HA 0.304 4.412 4.120 -0.021 0.000 0.274 19 V C -0.254 175.847 176.094 0.012 0.000 1.023 19 V CA -2.181 60.107 62.300 -0.021 0.000 0.808 19 V CB -0.230 31.573 31.823 -0.034 0.000 1.035 19 V HN -0.188 7.863 8.190 -0.047 0.111 0.445 20 c N 8.238 126.860 118.600 0.035 0.000 2.538 20 c HA 0.065 4.879 4.570 0.060 -0.207 0.408 20 c C -0.453 173.660 174.090 0.038 0.000 1.421 20 c CA -0.713 55.647 56.329 0.052 0.000 1.642 20 c CB -0.968 41.589 42.510 0.079 0.000 2.553 20 c HN 0.687 8.937 8.230 0.033 0.000 0.604 21 M N 4.014 123.628 119.600 0.024 0.000 2.664 21 M HA 0.480 5.214 4.480 0.094 -0.197 0.279 21 M C -0.531 175.819 176.300 0.083 0.000 1.275 21 M CA -0.638 54.696 55.300 0.056 0.000 0.829 21 M CB 3.942 36.552 32.600 0.018 0.000 1.727 21 M HN 0.601 8.786 8.290 -0.013 0.097 0.459 22 H N 1.280 120.359 119.070 0.014 0.000 2.800 22 H HA 0.245 4.724 4.556 -0.129 0.000 0.257 22 H C -0.409 174.805 175.328 -0.191 0.000 0.967 22 H CA -0.089 55.915 56.048 -0.073 0.000 1.192 22 H CB 3.181 32.977 29.762 0.058 0.000 1.441 22 H HN -0.107 8.291 8.280 0.197 0.000 0.461 23 I N -1.358 119.049 120.570 -0.271 0.000 8.880 23 I HA -0.463 3.661 4.170 -0.076 0.000 0.126 23 I C -1.293 174.499 176.117 -0.542 0.000 1.837 23 I CA 0.942 62.060 61.300 -0.304 0.000 2.080 23 I CB -0.273 37.548 38.000 -0.298 0.000 3.865 23 I HN -0.048 8.195 8.210 0.055 0.000 0.182 24 E N 3.866 123.991 120.200 -0.125 0.000 3.787 24 E HA -0.302 4.191 4.350 0.238 0.000 0.418 24 E C 0.273 176.796 176.600 -0.129 0.000 1.529 24 E CA 1.176 57.571 56.400 -0.008 0.000 2.366 24 E CB 0.683 30.397 29.700 0.023 0.000 1.118 24 E HN -0.020 8.319 8.360 -0.035 0.000 0.671 25 S N -2.705 112.964 115.700 -0.050 0.000 4.059 25 S HA -0.356 4.091 4.470 -0.039 0.000 0.624 25 S C -0.884 173.660 174.600 -0.094 0.000 2.019 25 S CA 1.514 59.672 58.200 -0.070 0.000 4.197 25 S CB -0.743 62.403 63.200 -0.091 0.000 0.215 25 S HN 0.077 8.383 8.310 -0.006 0.000 0.609 26 L N 2.457 123.601 121.223 -0.132 0.000 2.569 26 L HA 0.229 4.518 4.340 -0.085 0.000 0.247 26 L C 0.488 177.188 176.870 -0.284 0.000 1.135 26 L CA -0.085 54.671 54.840 -0.139 0.000 0.812 26 L CB 0.486 42.485 42.059 -0.101 0.000 1.431 26 L HN -0.159 7.995 8.230 -0.128 0.000 0.499 27 D N -1.031 119.206 120.400 -0.272 0.000 2.095 27 D HA -0.261 3.881 4.640 -0.829 0.000 0.264 27 D C 0.035 175.914 176.300 -0.701 0.000 1.305 27 D CA 2.515 56.172 54.000 -0.572 0.000 1.096 27 D CB -0.139 40.523 40.800 -0.230 0.000 1.843 27 D HN 0.160 8.442 8.370 -0.146 0.000 0.618 28 S N -4.893 110.556 115.700 -0.419 0.000 3.315 28 S HA -0.262 4.101 4.470 -0.178 0.000 0.283 28 S C -1.543 172.852 174.600 -0.342 0.000 1.279 28 S CA 0.420 58.435 58.200 -0.309 0.000 0.984 28 S CB -0.760 62.257 63.200 -0.306 0.000 1.184 28 S HN 0.138 8.295 8.310 -0.256 0.000 0.653 29 Y N -2.541 117.606 120.300 -0.254 0.000 2.881 29 Y HA -0.007 4.496 4.550 -0.412 -0.200 0.335 29 Y C 0.911 176.390 175.900 -0.702 0.000 1.263 29 Y CA 0.869 58.651 58.100 -0.529 0.000 1.572 29 Y CB -0.105 37.922 38.460 -0.722 0.000 1.237 29 Y HN -0.340 7.546 8.280 -0.578 0.048 0.568 30 T N 2.985 117.317 114.554 -0.371 0.000 2.700 30 T HA 0.230 4.537 4.350 -0.072 0.000 0.307 30 T C -2.370 172.385 174.700 0.091 0.000 1.580 30 T CA -1.160 60.886 62.100 -0.089 0.000 0.992 30 T CB 1.995 70.873 68.868 0.017 0.000 1.577 30 T HN 0.206 8.293 8.240 -0.254 0.000 0.496 31 c N 1.494 120.284 118.600 0.317 0.000 2.264 31 c HA 0.538 5.327 4.570 0.084 -0.168 0.322 31 c C 0.203 174.324 174.090 0.052 0.000 1.210 31 c CA -3.313 53.100 56.329 0.140 0.000 1.539 31 c CB -0.004 42.570 42.510 0.106 0.000 2.167 31 c HN 0.381 8.984 8.230 0.621 0.000 0.463 32 N N 4.511 123.220 118.700 0.015 0.000 2.365 32 N HA -0.246 4.496 4.740 0.004 0.000 0.265 32 N C 0.483 175.960 175.510 -0.056 0.000 1.288 32 N CA 1.074 54.118 53.050 -0.011 0.000 0.869 32 N CB 1.097 39.574 38.487 -0.017 0.000 1.071 32 N HN 0.044 8.362 8.380 0.015 0.071 0.480 33 c N 3.154 121.716 118.600 -0.065 0.000 2.866 33 c HA 0.057 4.490 4.570 -0.228 0.000 0.228 33 c C 0.179 174.177 174.090 -0.153 0.000 2.076 33 c CA 1.571 57.809 56.329 -0.152 0.000 1.689 33 c CB 0.644 43.090 42.510 -0.106 0.000 1.894 33 c HN 0.479 8.692 8.230 -0.029 0.000 0.584 34 V N -4.000 115.811 119.914 -0.173 0.000 3.076 34 V HA 0.299 4.413 4.120 -0.009 0.000 0.311 34 V C -0.812 175.414 176.094 0.220 0.000 1.346 34 V CA -2.467 59.827 62.300 -0.010 0.000 1.056 34 V CB 2.018 33.810 31.823 -0.052 0.000 1.093 34 V HN -0.241 7.805 8.190 -0.240 0.000 0.468 35 I N 1.698 122.416 120.570 0.248 0.000 2.389 35 I HA -0.089 4.257 4.170 0.293 0.000 0.295 35 I C -0.247 176.203 176.117 0.554 0.000 1.117 35 I CA 0.804 62.295 61.300 0.318 0.000 1.317 35 I CB -2.398 35.710 38.000 0.180 0.000 1.431 35 I HN 0.253 8.559 8.210 0.161 0.000 0.521 36 G N 4.969 114.176 108.800 0.679 0.000 2.480 36 G HA2 -0.167 4.337 3.960 0.908 0.000 0.193 36 G HA3 -0.167 4.516 3.960 1.206 0.000 0.193 36 G C -2.098 173.213 174.900 0.684 0.000 1.004 36 G CA 0.014 45.683 45.100 0.948 0.000 0.696 36 G HN -0.023 8.575 8.290 0.513 0.000 0.478 37 Y N -2.586 117.930 120.300 0.361 0.000 2.544 37 Y HA 0.723 5.389 4.550 0.193 0.000 0.342 37 Y C -2.903 173.091 175.900 0.157 0.000 1.062 37 Y CA -3.345 54.897 58.100 0.238 0.000 1.023 37 Y CB 1.342 39.962 38.460 0.266 0.000 1.308 37 Y HN -0.775 8.054 8.280 1.012 0.058 0.457 38 S N -0.414 115.446 115.700 0.267 0.000 2.873 38 S HA 0.386 4.924 4.470 0.057 -0.034 0.303 38 S C -1.093 173.566 174.600 0.098 0.000 1.222 38 S CA -0.686 57.586 58.200 0.121 0.000 0.923 38 S CB 2.754 66.019 63.200 0.108 0.000 1.286 38 S HN -0.277 8.205 8.310 0.287 0.000 0.571 39 G N -0.361 108.481 108.800 0.071 0.000 2.341 39 G HA2 -0.216 3.780 3.960 0.059 0.000 0.196 39 G HA3 -0.216 3.786 3.960 0.070 0.000 0.196 39 G C -0.352 174.586 174.900 0.063 0.000 1.231 39 G CA -0.006 45.133 45.100 0.065 0.000 1.155 39 G HN 0.102 8.429 8.290 0.062 0.000 0.529 40 D N 1.701 122.142 120.400 0.068 0.000 2.239 40 D HA -0.206 4.485 4.640 0.086 0.000 0.202 40 D C -0.645 175.717 176.300 0.103 0.000 0.993 40 D CA 2.240 56.292 54.000 0.087 0.000 0.874 40 D CB 0.135 40.989 40.800 0.090 0.000 0.922 40 D HN 0.281 8.690 8.370 0.064 0.000 0.464 41 R N -8.735 111.799 120.500 0.057 0.000 2.388 41 R HA 0.046 4.386 4.340 -0.000 0.000 0.157 41 R C -1.486 174.782 176.300 -0.054 0.000 1.187 41 R CA -0.342 55.754 56.100 -0.007 0.000 0.794 41 R CB -1.961 28.302 30.300 -0.062 0.000 1.319 41 R HN -0.606 7.650 8.270 0.054 0.047 0.545 42 c N -6.206 112.387 118.600 -0.012 0.000 4.265 42 c HA -0.268 4.567 4.570 0.139 -0.181 0.287 42 c C 0.588 174.762 174.090 0.139 0.000 1.451 42 c CA -0.101 56.251 56.329 0.039 0.000 1.966 42 c CB -3.357 38.964 42.510 -0.314 0.000 1.302 42 c HN 0.288 8.527 8.230 0.018 0.002 0.794 43 Q N -0.262 119.589 119.800 0.086 0.000 2.248 43 Q HA -0.295 4.097 4.340 0.086 0.000 0.208 43 Q C 0.632 176.707 176.000 0.124 0.000 0.984 43 Q CA 2.393 58.250 55.803 0.091 0.000 0.875 43 Q CB -0.037 28.741 28.738 0.067 0.000 0.910 43 Q HN 0.094 8.418 8.270 0.059 -0.019 0.433 44 T N 3.770 118.407 114.554 0.137 0.000 3.945 44 T HA 0.027 4.436 4.350 0.099 0.000 0.306 44 T C -1.811 173.017 174.700 0.214 0.000 1.475 44 T CA -0.059 62.121 62.100 0.133 0.000 1.177 44 T CB -1.751 67.180 68.868 0.105 0.000 1.272 44 T HN -0.572 7.721 8.240 0.127 0.023 0.930 45 R N 3.932 124.568 120.500 0.228 0.000 2.234 45 R HA 0.004 4.599 4.340 0.424 0.000 0.324 45 R C -0.330 175.980 176.300 0.017 0.000 1.054 45 R CA -0.190 56.063 56.100 0.255 0.000 0.912 45 R CB 0.907 31.397 30.300 0.318 0.000 1.030 45 R HN -0.267 8.061 8.270 0.178 0.050 0.455 46 D N 9.130 129.483 120.400 -0.078 0.000 2.977 46 D HA -0.025 4.547 4.640 -0.115 0.000 0.241 46 D C -0.310 175.835 176.300 -0.258 0.000 1.206 46 D CA 0.709 54.620 54.000 -0.148 0.000 0.902 46 D CB -1.147 39.534 40.800 -0.199 0.000 1.131 46 D HN 0.464 8.796 8.370 -0.063 0.000 0.447 47 L N -2.778 118.303 121.223 -0.237 0.000 7.157 47 L HA -0.509 3.730 4.340 -0.168 0.000 0.086 47 L C -0.457 175.991 176.870 -0.704 0.000 1.328 47 L CA 1.494 56.162 54.840 -0.287 0.000 1.636 47 L CB -0.342 41.609 42.059 -0.180 0.000 2.707 47 L HN -0.268 7.735 8.230 -0.131 0.149 1.092 48 R N 1.669 121.823 120.500 -0.578 0.000 2.351 48 R HA -0.091 3.014 4.340 -2.058 0.000 0.318 48 R C -0.951 175.004 176.300 -0.575 0.000 1.055 48 R CA 1.240 56.821 56.100 -0.866 0.000 0.968 48 R CB -0.167 29.993 30.300 -0.234 0.000 0.974 48 R HN 0.031 8.119 8.270 -0.303 0.000 0.439 49 W N 3.496 124.178 121.300 -1.030 0.000 3.014 49 W HA 0.053 4.565 4.660 -0.247 0.000 0.155 49 W C -1.150 175.362 176.519 -0.013 0.000 0.823 49 W CA 0.307 57.396 57.345 -0.427 0.000 1.258 49 W CB 0.553 29.710 29.460 -0.504 0.000 0.588 49 W HN 0.262 7.296 8.180 -1.910 0.000 0.835 50 W N -0.863 119.811 121.300 -1.043 0.000 3.319 50 W HA 0.108 3.947 4.660 -1.369 0.000 0.280 50 W C 0.557 176.750 176.519 -0.544 0.000 1.574 50 W CA -0.424 56.153 57.345 -1.280 0.000 1.868 50 W CB -1.012 27.415 29.460 -1.722 0.000 1.455 50 W HN -0.606 6.703 8.180 -1.451 0.000 0.499 51 E N 1.170 121.073 120.200 -0.496 0.000 4.395 51 E HA -0.005 4.102 4.350 -0.405 0.000 0.464 51 E C -0.934 175.400 176.600 -0.444 0.000 1.522 51 E CA 0.013 55.959 56.400 -0.756 0.000 2.845 51 E CB 0.549 29.493 29.700 -1.260 0.000 1.408 51 E HN -0.119 7.483 8.360 -1.263 0.000 0.692 52 L N 0.192 121.138 121.223 -0.462 0.000 2.617 52 L HA 0.169 4.595 4.340 0.144 0.000 0.259 52 L C -1.076 175.720 176.870 -0.123 0.000 0.995 52 L CA -0.093 54.685 54.840 -0.103 0.000 0.899 52 L CB 0.675 42.713 42.059 -0.035 0.000 1.181 52 L HN 0.094 7.995 8.230 -0.547 0.000 0.437 53 R N 0.000 120.476 120.500 -0.039 0.000 0.000 53 R HA 0.000 4.377 4.340 0.062 0.000 0.000 53 R CA 0.000 56.093 56.100 -0.012 0.000 0.000 53 R CB 0.000 30.305 30.300 0.009 0.000 0.000 53 R HN 0.000 8.336 8.270 0.110 0.000 0.000