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 1ivo_1_D DATA FIRST_RESID 5 DATA SEQUENCE EcPLSHDGYc LHDGVcMYIE ALDKYAcNcV VGYIGERcQY RDLKWWE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.664 176.600 0.106 0.000 1.382 5 E CA 0.000 56.440 56.400 0.067 0.000 0.976 5 E CB 0.000 29.753 29.700 0.089 0.000 0.812 6 c N 3.219 121.859 118.600 0.067 0.000 2.388 6 c HA 0.485 5.055 4.570 -0.000 0.000 0.362 6 c C -1.906 172.082 174.090 -0.170 0.000 1.266 6 c CA -1.106 55.168 56.329 -0.091 0.000 2.028 6 c CB 0.326 42.760 42.510 -0.126 0.000 2.440 6 c HN 0.163 nan 8.230 nan 0.000 0.547 7 P HA -0.048 nan 4.420 nan 0.000 0.271 7 P C 0.854 178.118 177.300 -0.061 0.000 1.197 7 P CA 0.366 63.372 63.100 -0.157 0.000 0.777 7 P CB 0.382 31.976 31.700 -0.177 0.000 0.827 8 L N 0.253 121.454 121.223 -0.036 0.000 2.261 8 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 8 L C 2.385 179.250 176.870 -0.009 0.000 1.114 8 L CA 1.460 56.289 54.840 -0.018 0.000 0.777 8 L CB -0.738 41.310 42.059 -0.017 0.000 0.910 8 L HN 0.493 nan 8.230 nan 0.000 0.440 9 S N 0.034 115.733 115.700 -0.001 0.000 2.436 9 S HA -0.239 4.231 4.470 -0.000 0.000 0.215 9 S C 1.637 176.231 174.600 -0.011 0.000 1.047 9 S CA 1.325 59.521 58.200 -0.006 0.000 1.086 9 S CB -0.310 62.906 63.200 0.026 0.000 1.072 9 S HN 0.523 nan 8.310 nan 0.000 0.411 10 H N 1.677 120.658 119.070 -0.148 0.000 2.562 10 H HA 0.167 4.723 4.556 -0.000 0.000 0.292 10 H C -0.280 175.040 175.328 -0.014 0.000 1.092 10 H CA 0.589 56.578 56.048 -0.098 0.000 1.214 10 H CB -0.949 28.580 29.762 -0.387 0.000 1.329 10 H HN 0.275 nan 8.280 nan 0.000 0.625 11 D N -0.217 120.224 120.400 0.068 0.000 2.348 11 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 11 D C 1.477 177.811 176.300 0.056 0.000 1.161 11 D CA 1.042 55.073 54.000 0.052 0.000 0.876 11 D CB 1.330 42.142 40.800 0.019 0.000 1.160 11 D HN 0.518 nan 8.370 nan 0.000 0.459 12 G N 2.909 111.749 108.800 0.067 0.000 2.308 12 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.221 12 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.221 12 G C 1.100 176.045 174.900 0.075 0.000 1.032 12 G CA 0.359 45.483 45.100 0.041 0.000 0.623 12 G HN 0.530 nan 8.290 nan 0.000 0.506 13 Y N 1.467 121.753 120.300 -0.023 0.000 1.967 13 Y HA -0.302 4.248 4.550 -0.000 0.000 0.255 13 Y C 2.148 178.048 175.900 -0.001 0.000 1.197 13 Y CA 2.146 60.237 58.100 -0.015 0.000 1.088 13 Y CB -0.765 37.713 38.460 0.030 0.000 0.917 13 Y HN 0.525 nan 8.280 nan 0.000 0.497 14 c N 3.673 122.497 118.600 0.372 0.000 2.492 14 c HA 0.287 4.857 4.570 -0.000 0.000 0.362 14 c C 0.575 174.709 174.090 0.074 0.000 1.207 14 c CA -1.208 55.258 56.329 0.228 0.000 1.626 14 c CB -2.442 40.200 42.510 0.220 0.000 2.239 14 c HN 0.280 nan 8.230 nan 0.000 0.547 15 L N 3.252 124.480 121.223 0.008 0.000 2.505 15 L HA 0.297 4.637 4.340 -0.000 0.000 0.226 15 L C 1.140 177.991 176.870 -0.032 0.000 1.211 15 L CA -0.520 54.287 54.840 -0.055 0.000 0.828 15 L CB -0.081 41.921 42.059 -0.096 0.000 1.331 15 L HN 0.588 nan 8.230 nan 0.000 0.513 16 H N 1.614 120.601 119.070 -0.138 0.000 2.506 16 H HA -0.190 4.366 4.556 -0.000 0.000 0.323 16 H C 0.126 175.296 175.328 -0.263 0.000 1.076 16 H CA 0.847 56.720 56.048 -0.293 0.000 1.108 16 H CB -1.326 28.065 29.762 -0.618 0.000 1.569 16 H HN 0.751 nan 8.280 nan 0.000 0.399 17 D N -2.335 118.025 120.400 -0.065 0.000 3.068 17 D HA -0.175 4.465 4.640 -0.000 0.000 0.219 17 D C 1.228 177.522 176.300 -0.009 0.000 1.175 17 D CA 1.613 55.592 54.000 -0.034 0.000 0.942 17 D CB -0.968 39.812 40.800 -0.034 0.000 1.127 17 D HN 0.748 nan 8.370 nan 0.000 0.404 18 G N 0.475 109.277 108.800 0.002 0.000 2.554 18 G HA2 0.366 4.326 3.960 -0.000 0.000 0.238 18 G HA3 0.366 4.326 3.960 -0.000 0.000 0.238 18 G C 0.434 175.367 174.900 0.055 0.000 1.259 18 G CA 0.100 45.223 45.100 0.039 0.000 0.843 18 G HN 0.392 nan 8.290 nan 0.000 0.582 19 V N 0.197 120.147 119.914 0.060 0.000 2.427 19 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 19 V C 0.568 176.707 176.094 0.075 0.000 1.034 19 V CA -1.494 60.842 62.300 0.060 0.000 0.893 19 V CB 0.488 32.339 31.823 0.046 0.000 0.982 19 V HN 0.896 nan 8.190 nan 0.000 0.452 20 c N 7.472 126.119 118.600 0.079 0.000 2.649 20 c HA 0.824 5.394 4.570 -0.000 0.000 0.377 20 c C 0.197 174.336 174.090 0.082 0.000 1.321 20 c CA -0.191 56.186 56.329 0.080 0.000 2.368 20 c CB 0.087 42.636 42.510 0.066 0.000 2.597 20 c HN 1.218 nan 8.230 nan 0.000 0.678 21 M N 4.247 123.907 119.600 0.100 0.000 2.389 21 M HA 0.319 4.799 4.480 -0.000 0.000 0.291 21 M C -1.797 174.515 176.300 0.019 0.000 1.128 21 M CA -0.684 54.660 55.300 0.074 0.000 0.942 21 M CB 1.072 33.687 32.600 0.024 0.000 1.783 21 M HN 0.645 nan 8.290 nan 0.000 0.501 22 Y N 3.748 123.909 120.300 -0.232 0.000 2.336 22 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 22 Y C -0.606 175.076 175.900 -0.364 0.000 1.046 22 Y CA -0.813 56.933 58.100 -0.591 0.000 1.198 22 Y CB 0.867 38.959 38.460 -0.614 0.000 1.182 22 Y HN 0.748 nan 8.280 nan 0.000 0.502 23 I N 7.891 127.950 120.570 -0.851 0.000 2.234 23 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 23 I C 1.254 176.748 176.117 -1.039 0.000 1.131 23 I CA 0.060 60.948 61.300 -0.686 0.000 1.335 23 I CB 0.024 37.793 38.000 -0.385 0.000 1.511 23 I HN 0.761 nan 8.210 nan 0.000 0.588 24 E N 3.213 122.664 120.200 -1.248 0.000 2.208 24 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 24 E C 2.010 178.357 176.600 -0.422 0.000 1.014 24 E CA 1.611 57.475 56.400 -0.893 0.000 0.819 24 E CB -0.086 29.434 29.700 -0.300 0.000 0.735 24 E HN 0.645 nan 8.360 nan 0.000 0.469 25 A N 1.026 123.645 122.820 -0.336 0.000 2.024 25 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 25 A C 2.072 179.556 177.584 -0.167 0.000 1.164 25 A CA 1.419 53.339 52.037 -0.195 0.000 0.643 25 A CB -0.259 18.647 19.000 -0.157 0.000 0.806 25 A HN 0.348 nan 8.150 nan 0.000 0.451 26 L N -1.893 119.198 121.223 -0.220 0.000 3.086 26 L HA 0.201 4.541 4.340 -0.000 0.000 0.274 26 L C -0.178 176.615 176.870 -0.128 0.000 1.184 26 L CA 0.067 54.823 54.840 -0.140 0.000 1.002 26 L CB 0.301 42.292 42.059 -0.114 0.000 1.383 26 L HN 0.263 nan 8.230 nan 0.000 0.582 27 D N 2.154 122.421 120.400 -0.222 0.000 3.278 27 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 27 D C -0.263 176.053 176.300 0.027 0.000 1.149 27 D CA 1.034 55.015 54.000 -0.031 0.000 0.957 27 D CB -0.219 40.631 40.800 0.083 0.000 0.913 27 D HN 0.251 nan 8.370 nan 0.000 0.409 28 K N 0.527 120.867 120.400 -0.101 0.000 2.642 28 K HA 0.534 4.854 4.320 -0.000 0.000 0.290 28 K C -1.455 175.039 176.600 -0.177 0.000 1.006 28 K CA -0.596 55.686 56.287 -0.008 0.000 0.869 28 K CB 0.939 33.423 32.500 -0.027 0.000 1.499 28 K HN 0.076 nan 8.250 nan 0.000 0.403 29 Y N 0.153 120.467 120.300 0.023 0.000 2.567 29 Y HA 0.879 5.429 4.550 -0.000 0.000 0.333 29 Y C 0.012 175.856 175.900 -0.094 0.000 1.106 29 Y CA -0.215 57.837 58.100 -0.080 0.000 1.157 29 Y CB 2.376 40.644 38.460 -0.321 0.000 1.277 29 Y HN 0.662 nan 8.280 nan 0.000 0.490 30 A N -0.204 122.632 122.820 0.027 0.000 2.540 30 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 30 A C -1.866 175.759 177.584 0.070 0.000 1.083 30 A CA -0.774 51.295 52.037 0.055 0.000 0.650 30 A CB 0.301 19.329 19.000 0.047 0.000 1.292 30 A HN 0.706 nan 8.150 nan 0.000 0.435 31 c N 0.273 118.956 118.600 0.138 0.000 2.435 31 c HA 0.664 5.234 4.570 -0.000 0.000 0.333 31 c C 0.697 174.845 174.090 0.097 0.000 1.202 31 c CA -0.457 55.954 56.329 0.137 0.000 1.830 31 c CB 0.909 43.542 42.510 0.206 0.000 2.326 31 c HN 0.856 nan 8.230 nan 0.000 0.507 32 N N 0.961 119.709 118.700 0.081 0.000 3.112 32 N HA 0.285 5.025 4.740 -0.000 0.000 0.270 32 N C -0.324 175.231 175.510 0.074 0.000 1.385 32 N CA -0.435 52.655 53.050 0.066 0.000 0.986 32 N CB 0.157 38.674 38.487 0.049 0.000 1.261 32 N HN 0.729 nan 8.380 nan 0.000 0.495 33 c N 1.203 119.857 118.600 0.090 0.000 2.641 33 c HA 0.017 4.587 4.570 -0.000 0.000 0.412 33 c C 1.321 175.469 174.090 0.097 0.000 1.312 33 c CA -0.721 55.666 56.329 0.097 0.000 1.838 33 c CB -0.272 42.316 42.510 0.130 0.000 2.682 33 c HN 0.315 nan 8.230 nan 0.000 0.627 34 V N 3.677 123.639 119.914 0.080 0.000 3.139 34 V HA 0.043 4.163 4.120 -0.000 0.000 0.307 34 V C 0.558 176.761 176.094 0.182 0.000 1.095 34 V CA -0.134 62.224 62.300 0.096 0.000 1.160 34 V CB 0.489 32.331 31.823 0.032 0.000 1.003 34 V HN 0.678 nan 8.190 nan 0.000 0.489 35 V N 3.355 123.374 119.914 0.174 0.000 2.599 35 V HA 0.407 4.527 4.120 -0.000 0.000 0.300 35 V C 1.362 177.619 176.094 0.271 0.000 1.034 35 V CA 1.556 63.968 62.300 0.186 0.000 1.115 35 V CB -0.041 31.884 31.823 0.171 0.000 0.934 35 V HN 1.322 nan 8.190 nan 0.000 0.485 36 G N 3.873 112.790 108.800 0.195 0.000 2.195 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 36 G C -0.324 174.519 174.900 -0.096 0.000 0.990 36 G CA -0.185 44.978 45.100 0.105 0.000 0.639 36 G HN 0.613 nan 8.290 nan 0.000 0.514 37 Y N -0.038 120.275 120.300 0.022 0.000 2.409 37 Y HA 0.788 5.338 4.550 0.000 0.000 0.343 37 Y C 0.333 176.247 175.900 0.023 0.000 0.973 37 Y CA -1.105 56.990 58.100 -0.008 0.000 1.064 37 Y CB 1.706 40.138 38.460 -0.046 0.000 1.207 37 Y HN 0.285 nan 8.280 nan 0.000 0.452 38 I N 1.468 122.110 120.570 0.120 0.000 2.910 38 I HA 0.921 5.091 4.170 -0.000 0.000 0.310 38 I C -0.130 176.042 176.117 0.091 0.000 1.043 38 I CA -0.391 60.967 61.300 0.098 0.000 1.053 38 I CB 2.147 40.182 38.000 0.057 0.000 1.242 38 I HN 0.721 nan 8.210 nan 0.000 0.452 39 G N 4.073 112.915 108.800 0.069 0.000 2.592 39 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.685 39 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.685 39 G C -0.068 174.842 174.900 0.017 0.000 1.278 39 G CA 0.037 45.145 45.100 0.015 0.000 0.822 39 G HN 0.919 nan 8.290 nan 0.000 0.652 40 E N -0.122 120.085 120.200 0.011 0.000 2.233 40 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 40 E C 1.863 178.508 176.600 0.074 0.000 1.004 40 E CA 1.618 58.053 56.400 0.058 0.000 0.819 40 E CB -0.010 29.720 29.700 0.049 0.000 0.738 40 E HN 0.487 nan 8.360 nan 0.000 0.478 41 R N -1.498 118.979 120.500 -0.038 0.000 2.659 41 R HA 0.205 4.545 4.340 -0.000 0.000 0.418 41 R C -0.023 176.266 176.300 -0.018 0.000 1.076 41 R CA 0.382 56.446 56.100 -0.060 0.000 1.093 41 R CB 0.190 30.324 30.300 -0.277 0.000 1.400 41 R HN 0.213 nan 8.270 nan 0.000 0.583 42 c N 1.675 120.292 118.600 0.029 0.000 4.233 42 c HA -0.193 4.377 4.570 -0.000 0.000 0.292 42 c C 2.450 176.615 174.090 0.125 0.000 1.469 42 c CA 1.070 57.465 56.329 0.109 0.000 2.013 42 c CB -2.259 40.332 42.510 0.136 0.000 1.282 42 c HN 0.636 nan 8.230 nan 0.000 0.796 43 Q N 0.364 120.102 119.800 -0.103 0.000 2.234 43 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 43 Q C 0.534 176.478 176.000 -0.094 0.000 0.980 43 Q CA 1.851 57.532 55.803 -0.203 0.000 0.869 43 Q CB -0.199 28.195 28.738 -0.573 0.000 0.912 43 Q HN 0.856 nan 8.270 nan 0.000 0.436 44 Y N 0.052 120.439 120.300 0.145 0.000 2.528 44 Y HA 0.549 5.099 4.550 0.000 0.000 0.335 44 Y C 0.112 175.973 175.900 -0.065 0.000 1.093 44 Y CA -1.669 56.462 58.100 0.053 0.000 1.134 44 Y CB 1.383 39.838 38.460 -0.008 0.000 1.253 44 Y HN -0.144 nan 8.280 nan 0.000 0.478 45 R N 1.787 122.257 120.500 -0.050 0.000 2.229 45 R HA 0.115 4.455 4.340 -0.000 0.000 0.332 45 R C -0.698 175.428 176.300 -0.289 0.000 0.989 45 R CA -0.446 55.370 56.100 -0.474 0.000 0.842 45 R CB 0.411 30.426 30.300 -0.475 0.000 1.119 45 R HN 0.592 nan 8.270 nan 0.000 0.456 46 D N 5.997 126.216 120.400 -0.302 0.000 2.569 46 D HA -0.085 4.555 4.640 -0.000 0.000 0.254 46 D C 0.912 177.041 176.300 -0.286 0.000 1.274 46 D CA 0.406 54.245 54.000 -0.269 0.000 1.306 46 D CB 0.150 40.819 40.800 -0.217 0.000 1.139 46 D HN 0.633 nan 8.370 nan 0.000 0.511 47 L N 3.165 124.243 121.223 -0.243 0.000 1.952 47 L HA -0.243 4.097 4.340 -0.000 0.000 0.231 47 L C 1.569 178.312 176.870 -0.211 0.000 1.088 47 L CA 1.555 56.286 54.840 -0.182 0.000 0.802 47 L CB -0.834 41.128 42.059 -0.162 0.000 0.903 47 L HN 0.400 nan 8.230 nan 0.000 0.439 48 K N -0.160 120.036 120.400 -0.340 0.000 2.161 48 K HA -0.139 4.181 4.320 -0.000 0.000 0.260 48 K C -0.535 175.741 176.600 -0.540 0.000 1.158 48 K CA 0.550 56.592 56.287 -0.409 0.000 1.172 48 K CB -0.293 31.881 32.500 -0.544 0.000 0.917 48 K HN 0.515 nan 8.250 nan 0.000 0.410 49 W N 0.561 121.782 121.300 -0.133 0.000 4.486 49 W HA 0.027 4.686 4.660 -0.000 0.000 0.162 49 W C -1.054 175.444 176.519 -0.035 0.000 3.472 49 W CA -0.631 56.580 57.345 -0.224 0.000 1.140 49 W CB 0.123 29.270 29.460 -0.520 0.000 2.113 49 W HN 0.639 nan 8.180 nan 0.000 0.354 50 W N 1.849 123.301 121.300 0.254 0.000 3.137 50 W HA 0.740 5.400 4.660 -0.000 0.000 0.324 50 W C -0.385 176.174 176.519 0.067 0.000 1.253 50 W CA -1.625 55.790 57.345 0.116 0.000 1.183 50 W CB -0.500 29.005 29.460 0.075 0.000 1.424 50 W HN 0.206 nan 8.180 nan 0.000 0.566 51 E N 0.000 120.414 120.200 0.357 0.000 0.000 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 51 E CA 0.000 56.525 56.400 0.208 0.000 0.000 51 E CB 0.000 29.798 29.700 0.163 0.000 0.000 51 E HN 0.000 nan 8.360 nan 0.000 0.000