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 1l0n_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVSATDSRL ILDWVPTIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.216 122.453 121.223 0.024 0.000 2.400 2 L HA 0.329 4.669 4.340 0.000 0.000 0.261 2 L C -0.487 176.438 176.870 0.091 0.000 1.554 2 L CA -0.007 54.869 54.840 0.060 0.000 0.774 2 L CB 1.689 43.781 42.059 0.055 0.000 0.964 2 L HN 0.392 nan 8.230 nan 0.000 0.524 3 T N -0.701 113.887 114.554 0.056 0.000 3.967 3 T HA 0.157 4.507 4.350 0.000 0.000 0.262 3 T C 1.183 175.853 174.700 -0.050 0.000 0.966 3 T CA -0.364 61.765 62.100 0.049 0.000 1.169 3 T CB -0.018 68.862 68.868 0.020 0.000 1.038 3 T HN 0.603 nan 8.240 nan 0.000 0.541 4 R N -0.275 120.120 120.500 -0.175 0.000 2.299 4 R HA 0.229 4.569 4.340 0.000 0.000 0.197 4 R C 0.430 176.373 176.300 -0.595 0.000 0.971 4 R CA 0.441 56.333 56.100 -0.346 0.000 1.030 4 R CB -0.482 29.550 30.300 -0.447 0.000 0.932 4 R HN 0.354 nan 8.270 nan 0.000 0.477 5 F N 1.522 121.190 119.950 -0.472 0.000 2.725 5 F HA 0.281 4.808 4.527 0.000 0.000 0.303 5 F C 0.279 175.702 175.800 -0.628 0.000 1.167 5 F CA -0.135 57.300 58.000 -0.942 0.000 1.403 5 F CB 0.191 38.831 39.000 -0.600 0.000 1.077 5 F HN -0.090 nan 8.300 nan 0.000 0.537 6 L N 0.345 121.461 121.223 -0.177 0.000 2.295 6 L HA 0.813 5.153 4.340 0.000 0.000 0.285 6 L C 0.397 177.343 176.870 0.127 0.000 1.035 6 L CA -0.456 54.392 54.840 0.013 0.000 0.806 6 L CB 1.322 43.388 42.059 0.011 0.000 1.214 6 L HN 0.219 nan 8.230 nan 0.000 0.426 7 G N 3.028 111.950 108.800 0.204 0.000 2.350 7 G HA2 0.101 4.061 3.960 0.000 0.000 0.305 7 G HA3 0.101 4.061 3.960 0.000 0.000 0.305 7 G C -2.875 172.128 174.900 0.171 0.000 1.479 7 G CA -0.749 44.469 45.100 0.196 0.000 0.949 7 G HN 0.323 nan 8.290 nan 0.000 0.651 8 P HA -0.163 nan 4.420 nan 0.000 0.215 8 P C 1.920 179.242 177.300 0.036 0.000 1.163 8 P CA 1.645 64.778 63.100 0.055 0.000 0.894 8 P CB 0.115 31.832 31.700 0.030 0.000 0.791 9 R N -1.212 119.278 120.500 -0.016 0.000 2.073 9 R HA -0.180 4.160 4.340 0.000 0.000 0.234 9 R C 2.316 178.547 176.300 -0.116 0.000 1.134 9 R CA 1.657 57.689 56.100 -0.113 0.000 0.952 9 R CB -0.998 29.156 30.300 -0.243 0.000 0.850 9 R HN 0.174 nan 8.270 nan 0.000 0.433 10 Y N 0.446 120.782 120.300 0.061 0.000 2.165 10 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 10 Y C 2.719 178.663 175.900 0.073 0.000 1.155 10 Y CA 1.965 60.115 58.100 0.083 0.000 1.164 10 Y CB -0.351 38.178 38.460 0.116 0.000 0.978 10 Y HN 0.148 nan 8.280 nan 0.000 0.513 11 R N 0.754 121.374 120.500 0.201 0.000 2.083 11 R HA -0.255 4.085 4.340 0.000 0.000 0.237 11 R C 1.989 178.350 176.300 0.102 0.000 1.137 11 R CA 2.150 58.328 56.100 0.131 0.000 0.951 11 R CB -0.327 30.032 30.300 0.097 0.000 0.851 11 R HN 0.419 nan 8.270 nan 0.000 0.434 12 Q N 0.448 120.293 119.800 0.075 0.000 2.096 12 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 12 Q C 2.305 178.361 176.000 0.093 0.000 0.982 12 Q CA 1.697 57.535 55.803 0.059 0.000 0.850 12 Q CB -0.125 28.629 28.738 0.027 0.000 0.901 12 Q HN 0.390 nan 8.270 nan 0.000 0.422 13 L N 0.056 121.343 121.223 0.106 0.000 1.971 13 L HA -0.276 4.064 4.340 0.000 0.000 0.215 13 L C 2.445 179.472 176.870 0.262 0.000 1.072 13 L CA 1.398 56.347 54.840 0.183 0.000 0.758 13 L CB -0.746 41.390 42.059 0.129 0.000 0.889 13 L HN 0.311 nan 8.230 nan 0.000 0.433 14 A N 0.008 122.939 122.820 0.184 0.000 1.927 14 A HA -0.274 4.046 4.320 0.000 0.000 0.220 14 A C 2.235 179.924 177.584 0.175 0.000 1.185 14 A CA 2.025 54.163 52.037 0.168 0.000 0.639 14 A CB -0.589 18.480 19.000 0.116 0.000 0.820 14 A HN 0.441 nan 8.150 nan 0.000 0.451 15 R N -0.572 120.006 120.500 0.130 0.000 2.148 15 R HA -0.030 4.310 4.340 0.000 0.000 0.223 15 R C 1.663 178.001 176.300 0.062 0.000 1.088 15 R CA 1.315 57.466 56.100 0.085 0.000 0.985 15 R CB -0.375 29.958 30.300 0.055 0.000 0.880 15 R HN 0.701 nan 8.270 nan 0.000 0.451 16 N N -0.656 118.093 118.700 0.081 0.000 2.409 16 N HA -0.104 4.636 4.740 0.000 0.000 0.179 16 N C 0.500 175.870 175.510 -0.233 0.000 1.032 16 N CA 0.556 53.569 53.050 -0.063 0.000 0.898 16 N CB 0.113 38.564 38.487 -0.060 0.000 0.971 16 N HN 0.258 nan 8.380 nan 0.000 0.441 17 W N 0.020 121.313 121.300 -0.012 0.000 3.220 17 W HA 0.258 4.918 4.660 -0.000 0.000 0.328 17 W C 1.629 178.142 176.519 -0.010 0.000 1.205 17 W CA -0.402 56.930 57.345 -0.022 0.000 1.773 17 W CB -0.124 29.316 29.460 -0.032 0.000 1.086 17 W HN -0.196 nan 8.180 nan 0.000 0.622 18 V N 2.129 122.124 119.914 0.135 0.000 2.270 18 V HA -0.217 3.903 4.120 0.000 0.000 0.245 18 V C -0.282 175.848 176.094 0.061 0.000 1.043 18 V CA 2.034 64.390 62.300 0.094 0.000 1.014 18 V CB -1.580 30.286 31.823 0.071 0.000 0.645 18 V HN -0.084 nan 8.190 nan 0.000 0.447 19 P HA -0.127 nan 4.420 nan 0.000 0.216 19 P C 1.725 179.043 177.300 0.029 0.000 1.150 19 P CA 1.807 64.912 63.100 0.008 0.000 0.843 19 P CB -0.210 31.470 31.700 -0.034 0.000 0.787 20 T N -0.436 114.122 114.554 0.006 0.000 2.668 20 T HA -0.117 4.233 4.350 0.000 0.000 0.262 20 T C 1.967 176.761 174.700 0.157 0.000 1.045 20 T CA 1.665 63.790 62.100 0.042 0.000 1.152 20 T CB -1.156 67.674 68.868 -0.062 0.000 0.864 20 T HN 0.033 nan 8.240 nan 0.000 0.419 21 A N 1.526 124.450 122.820 0.174 0.000 1.908 21 A HA -0.228 4.092 4.320 0.000 0.000 0.218 21 A C 2.348 180.050 177.584 0.198 0.000 1.181 21 A CA 2.144 54.300 52.037 0.197 0.000 0.627 21 A CB -0.920 18.176 19.000 0.161 0.000 0.818 21 A HN 0.633 nan 8.150 nan 0.000 0.445 22 Q N -0.958 118.925 119.800 0.138 0.000 2.030 22 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 22 Q C 1.977 178.051 176.000 0.124 0.000 0.986 22 Q CA 1.877 57.744 55.803 0.106 0.000 0.843 22 Q CB -0.322 28.457 28.738 0.069 0.000 0.904 22 Q HN 0.421 nan 8.270 nan 0.000 0.420 23 L N 0.424 121.732 121.223 0.141 0.000 2.042 23 L HA -0.182 4.158 4.340 0.000 0.000 0.210 23 L C 2.078 179.066 176.870 0.196 0.000 1.076 23 L CA 1.803 56.730 54.840 0.144 0.000 0.749 23 L CB -1.164 40.986 42.059 0.152 0.000 0.893 23 L HN 0.494 nan 8.230 nan 0.000 0.432 24 W N -0.157 121.161 121.300 0.029 0.000 2.355 24 W HA -0.171 4.489 4.660 0.000 0.000 0.309 24 W C 2.111 178.644 176.519 0.023 0.000 1.206 24 W CA 1.319 58.684 57.345 0.032 0.000 1.284 24 W CB -0.369 29.123 29.460 0.052 0.000 1.145 24 W HN 0.338 nan 8.180 nan 0.000 0.502 25 G N 0.234 109.136 108.800 0.170 0.000 2.442 25 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 25 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 25 G C 1.604 176.495 174.900 -0.015 0.000 1.141 25 G CA 1.395 46.531 45.100 0.060 0.000 0.763 25 G HN 0.332 nan 8.290 nan 0.000 0.554 26 A N 0.127 122.943 122.820 -0.006 0.000 1.933 26 A HA 0.081 4.401 4.320 0.000 0.000 0.218 26 A C 2.604 180.139 177.584 -0.082 0.000 1.175 26 A CA 1.744 53.761 52.037 -0.032 0.000 0.628 26 A CB -0.599 18.393 19.000 -0.013 0.000 0.814 26 A HN 0.248 nan 8.150 nan 0.000 0.444 27 V N -0.013 119.813 119.914 -0.147 0.000 2.219 27 V HA -0.255 3.865 4.120 0.000 0.000 0.248 27 V C 2.871 178.838 176.094 -0.212 0.000 1.053 27 V CA 2.268 64.424 62.300 -0.238 0.000 1.009 27 V CB -1.552 29.976 31.823 -0.493 0.000 0.636 27 V HN 0.601 nan 8.190 nan 0.000 0.445 28 G N -0.912 107.748 108.800 -0.233 0.000 2.442 28 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 28 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 28 G C 1.716 176.561 174.900 -0.092 0.000 1.141 28 G CA 1.270 46.276 45.100 -0.157 0.000 0.763 28 G HN 0.655 nan 8.290 nan 0.000 0.554 29 A N 0.318 123.093 122.820 -0.074 0.000 1.835 29 A HA 0.043 4.363 4.320 0.000 0.000 0.215 29 A C 2.591 180.146 177.584 -0.047 0.000 1.199 29 A CA 1.955 53.963 52.037 -0.048 0.000 0.615 29 A CB -0.921 18.057 19.000 -0.038 0.000 0.838 29 A HN 0.299 nan 8.150 nan 0.000 0.444 30 V N 0.296 120.178 119.914 -0.053 0.000 2.380 30 V HA -0.246 3.874 4.120 0.000 0.000 0.251 30 V C 2.743 178.808 176.094 -0.047 0.000 1.063 30 V CA 2.034 64.307 62.300 -0.045 0.000 1.055 30 V CB -1.583 30.211 31.823 -0.049 0.000 0.657 30 V HN 0.664 nan 8.190 nan 0.000 0.455 31 G N -0.258 108.502 108.800 -0.067 0.000 2.421 31 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 31 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 31 G C 1.565 176.438 174.900 -0.045 0.000 1.171 31 G CA 1.134 46.194 45.100 -0.066 0.000 0.775 31 G HN 0.464 nan 8.290 nan 0.000 0.543 32 L N 0.753 121.952 121.223 -0.041 0.000 2.046 32 L HA 0.002 4.342 4.340 0.000 0.000 0.208 32 L C 2.935 179.795 176.870 -0.017 0.000 1.077 32 L CA 1.386 56.210 54.840 -0.027 0.000 0.747 32 L CB -0.509 41.536 42.059 -0.023 0.000 0.896 32 L HN 0.086 nan 8.230 nan 0.000 0.432 33 V N -0.892 119.012 119.914 -0.016 0.000 2.219 33 V HA -0.344 3.776 4.120 0.000 0.000 0.248 33 V C 2.720 178.812 176.094 -0.003 0.000 1.053 33 V CA 2.146 64.443 62.300 -0.005 0.000 1.009 33 V CB -1.121 30.700 31.823 -0.002 0.000 0.636 33 V HN 0.650 nan 8.190 nan 0.000 0.445 34 S N -0.458 115.237 115.700 -0.008 0.000 2.419 34 S HA -0.179 4.291 4.470 0.000 0.000 0.235 34 S C 2.002 176.598 174.600 -0.008 0.000 1.019 34 S CA 1.533 59.729 58.200 -0.007 0.000 0.982 34 S CB -0.344 62.849 63.200 -0.013 0.000 0.789 34 S HN 0.627 nan 8.310 nan 0.000 0.490 35 A N 0.309 123.122 122.820 -0.012 0.000 1.968 35 A HA 0.015 4.335 4.320 0.000 0.000 0.217 35 A C 2.094 179.675 177.584 -0.006 0.000 1.169 35 A CA 1.793 53.823 52.037 -0.011 0.000 0.638 35 A CB -0.657 18.334 19.000 -0.015 0.000 0.812 35 A HN 0.713 nan 8.150 nan 0.000 0.446 36 T N -3.820 110.732 114.554 -0.003 0.000 3.145 36 T HA 0.409 4.759 4.350 0.000 0.000 0.281 36 T C -0.481 174.221 174.700 0.004 0.000 1.003 36 T CA 0.159 62.259 62.100 0.000 0.000 0.901 36 T CB -0.007 68.861 68.868 0.000 0.000 1.112 36 T HN 0.277 nan 8.240 nan 0.000 0.535 37 D N 0.949 121.352 120.400 0.005 0.000 10.890 37 D HA -0.149 4.491 4.640 0.000 0.000 0.359 37 D C 0.389 176.700 176.300 0.018 0.000 3.118 37 D CA 0.569 54.575 54.000 0.010 0.000 2.613 37 D CB -0.882 39.923 40.800 0.008 0.000 1.178 37 D HN 0.210 nan 8.370 nan 0.000 0.941 38 S N -0.004 115.711 115.700 0.025 0.000 2.805 38 S HA -0.102 4.368 4.470 0.000 0.000 0.230 38 S C 1.565 176.189 174.600 0.040 0.000 0.968 38 S CA 1.260 59.484 58.200 0.040 0.000 0.976 38 S CB -0.123 63.109 63.200 0.053 0.000 0.787 38 S HN 0.451 nan 8.310 nan 0.000 0.533 39 R N 0.634 121.150 120.500 0.027 0.000 2.144 39 R HA 0.315 4.655 4.340 0.000 0.000 0.195 39 R C 1.381 177.695 176.300 0.023 0.000 1.077 39 R CA 0.304 56.419 56.100 0.026 0.000 1.120 39 R CB -0.811 29.499 30.300 0.016 0.000 1.060 39 R HN 0.259 nan 8.270 nan 0.000 0.520 40 L N 1.138 122.371 121.223 0.017 0.000 2.700 40 L HA 0.269 4.609 4.340 0.000 0.000 0.240 40 L C -0.189 176.689 176.870 0.013 0.000 1.162 40 L CA 0.597 55.445 54.840 0.013 0.000 0.874 40 L CB -0.357 41.706 42.059 0.008 0.000 1.001 40 L HN 0.302 nan 8.230 nan 0.000 0.447 41 I N -0.145 120.436 120.570 0.019 0.000 2.446 41 I HA -0.080 4.090 4.170 0.000 0.000 0.309 41 I C -1.126 175.008 176.117 0.028 0.000 2.035 41 I CA -0.659 60.653 61.300 0.019 0.000 1.141 41 I CB 0.587 38.592 38.000 0.008 0.000 1.789 41 I HN -0.244 nan 8.210 nan 0.000 0.545 42 L N 5.772 127.019 121.223 0.040 0.000 3.000 42 L HA -0.125 4.215 4.340 0.000 0.000 0.682 42 L C -0.510 176.421 176.870 0.103 0.000 1.047 42 L CA 1.094 55.969 54.840 0.059 0.000 1.334 42 L CB -0.785 41.288 42.059 0.024 0.000 1.859 42 L HN 0.761 nan 8.230 nan 0.000 0.890 43 D N 3.735 124.235 120.400 0.167 0.000 2.388 43 D HA 0.648 5.288 4.640 0.000 0.000 0.254 43 D C 0.507 177.046 176.300 0.399 0.000 1.111 43 D CA -0.234 53.886 54.000 0.200 0.000 0.993 43 D CB 2.217 43.118 40.800 0.169 0.000 1.118 43 D HN 0.444 nan 8.370 nan 0.000 0.502 44 W N -0.748 120.549 121.300 -0.005 0.000 3.652 44 W HA -0.001 4.659 4.660 0.000 0.000 0.321 44 W C -0.775 175.741 176.519 -0.005 0.000 0.189 44 W CA -0.226 57.117 57.345 -0.005 0.000 0.470 44 W CB -0.847 28.610 29.460 -0.005 0.000 0.922 44 W HN 0.643 nan 8.180 nan 0.000 0.446 45 V N -2.100 117.975 119.914 0.268 0.000 3.724 45 V HA -0.271 3.849 4.120 0.000 0.000 0.531 45 V C -1.667 174.461 176.094 0.056 0.000 0.682 45 V CA 0.080 62.484 62.300 0.172 0.000 2.091 45 V CB -1.635 30.305 31.823 0.196 0.000 2.495 45 V HN 0.546 nan 8.190 nan 0.000 0.517 46 P HA 0.127 nan 4.420 nan 0.000 0.288 46 P C 0.221 177.525 177.300 0.006 0.000 1.448 46 P CA 1.374 64.482 63.100 0.015 0.000 0.764 46 P CB -0.861 30.849 31.700 0.017 0.000 1.472 47 T N -1.953 112.606 114.554 0.008 0.000 3.254 47 T HA 0.443 4.793 4.350 0.000 0.000 0.385 47 T C 0.403 175.099 174.700 -0.008 0.000 1.528 47 T CA -0.862 61.241 62.100 0.004 0.000 1.212 47 T CB -0.256 68.620 68.868 0.014 0.000 1.145 47 T HN 0.007 nan 8.240 nan 0.000 0.631 48 I N 1.976 122.536 120.570 -0.016 0.000 7.446 48 I HA -0.409 3.761 4.170 0.000 0.000 0.126 48 I C -0.101 175.998 176.117 -0.030 0.000 1.546 48 I CA 1.144 62.432 61.300 -0.021 0.000 2.377 48 I CB -0.027 37.965 38.000 -0.014 0.000 3.107 48 I HN 0.980 nan 8.210 nan 0.000 0.261 49 N N 0.000 118.682 118.700 -0.029 0.000 1.763 49 N HA 0.000 4.740 4.740 0.000 0.000 0.220 49 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 49 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 49 N HN 0.000 nan 8.380 nan 0.000 0.667