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 2k2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTG 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 4.749 4.740 0.015 0.000 0.220 1 N C 0.000 175.501 175.510 -0.016 0.000 1.280 1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 1 N CB 0.000 38.493 38.487 0.011 0.000 1.341 2 E N 2.739 122.923 120.200 -0.027 0.000 2.077 2 E HA -0.191 4.081 4.350 -0.131 0.000 0.193 2 E C 1.319 177.856 176.600 -0.106 0.000 0.989 2 E CA 2.468 58.800 56.400 -0.113 0.000 0.800 2 E CB 0.033 29.645 29.700 -0.147 0.000 0.746 2 E HN 0.491 8.851 8.360 -0.001 0.000 0.452 3 c N -1.850 116.767 118.600 0.029 0.000 2.440 3 c HA -0.175 4.583 4.570 0.314 0.000 0.278 3 c C 1.951 176.116 174.090 0.126 0.000 1.295 3 c CA 2.823 59.261 56.329 0.181 0.000 1.738 3 c CB -1.176 41.462 42.510 0.213 0.000 1.987 3 c HN 0.299 8.560 8.230 0.052 0.000 0.492 4 V N -0.568 119.376 119.914 0.051 0.000 2.358 4 V HA -0.403 3.733 4.120 0.026 0.000 0.246 4 V C 2.923 178.996 176.094 -0.035 0.000 1.047 4 V CA 3.552 65.860 62.300 0.013 0.000 1.035 4 V CB -0.068 31.761 31.823 0.009 0.000 0.658 4 V HN -0.204 8.011 8.190 0.042 0.000 0.452 5 S N 1.051 116.721 115.700 -0.051 0.000 2.359 5 S HA -0.255 4.175 4.470 -0.068 0.000 0.224 5 S C 1.370 175.897 174.600 -0.123 0.000 1.035 5 S CA 3.110 61.262 58.200 -0.080 0.000 1.018 5 S CB 0.078 63.227 63.200 -0.085 0.000 0.876 5 S HN -0.321 7.966 8.310 -0.040 0.000 0.448 6 K N -1.770 118.538 120.400 -0.153 0.000 2.555 6 K HA -0.034 4.133 4.320 -0.255 0.000 0.193 6 K C 0.315 176.606 176.600 -0.514 0.000 1.032 6 K CA -0.361 55.752 56.287 -0.290 0.000 1.004 6 K CB -0.008 32.381 32.500 -0.185 0.000 0.804 6 K HN -0.623 7.563 8.250 -0.107 0.000 0.496 7 G N -2.822 105.796 108.800 -0.304 0.000 2.179 7 G HA2 -0.395 3.481 3.960 -0.140 0.000 0.260 7 G HA3 -0.395 3.388 3.960 -0.295 0.000 0.260 7 G C 0.016 174.793 174.900 -0.205 0.000 0.977 7 G CA 0.418 45.364 45.100 -0.256 0.000 0.641 7 G HN -0.466 7.516 8.290 -0.170 0.206 0.533 8 F N 1.322 121.276 119.950 0.007 0.000 2.435 8 F HA 0.120 4.660 4.527 0.022 0.000 0.316 8 F C 0.086 175.896 175.800 0.017 0.000 1.220 8 F CA -0.408 57.605 58.000 0.022 0.000 1.241 8 F CB 0.468 39.496 39.000 0.045 0.000 1.234 8 F HN -0.591 7.528 8.300 -0.196 0.064 0.569 9 G N -1.401 107.549 108.800 0.250 0.000 2.641 9 G HA2 -0.007 4.015 3.960 0.104 0.000 0.239 9 G HA3 -0.007 4.017 3.960 0.108 0.000 0.239 9 G C -1.980 172.984 174.900 0.106 0.000 1.402 9 G CA -1.143 44.037 45.100 0.133 0.000 1.046 9 G HN 0.107 8.581 8.290 0.308 0.000 0.565 10 c N -1.021 117.618 118.600 0.065 0.000 2.599 10 c HA 0.257 4.852 4.570 0.042 0.000 0.354 10 c C -1.721 172.386 174.090 0.028 0.000 1.092 10 c CA -0.405 55.950 56.329 0.044 0.000 1.280 10 c CB -1.246 41.289 42.510 0.042 0.000 1.829 10 c HN 0.050 8.315 8.230 0.058 0.000 0.454 11 L N 8.324 129.557 121.223 0.017 0.000 2.322 11 L HA 0.576 4.924 4.340 0.013 0.000 0.269 11 L C -1.436 175.436 176.870 0.005 0.000 1.012 11 L CA -3.314 51.532 54.840 0.010 0.000 0.815 11 L CB 0.870 42.931 42.059 0.003 0.000 1.295 11 L HN 0.168 8.405 8.230 0.013 0.000 0.438 12 P HA 0.189 4.611 4.420 0.003 0.000 0.274 12 P C -0.166 177.132 177.300 -0.003 0.000 1.256 12 P CA -0.975 62.126 63.100 0.001 0.000 0.795 12 P CB 1.086 32.787 31.700 0.002 0.000 1.038 13 Q N -2.129 117.668 119.800 -0.004 0.000 2.500 13 Q HA -0.215 4.119 4.340 -0.010 0.000 0.213 13 Q C 0.150 176.145 176.000 -0.008 0.000 0.974 13 Q CA 1.849 57.648 55.803 -0.007 0.000 0.918 13 Q CB -0.002 28.733 28.738 -0.005 0.000 0.980 13 Q HN 0.461 8.730 8.270 -0.002 0.000 0.505 14 S N -4.234 111.462 115.700 -0.006 0.000 2.514 14 S HA -0.013 4.453 4.470 -0.007 0.000 0.223 14 S C 0.600 175.196 174.600 -0.007 0.000 1.046 14 S CA 1.112 59.309 58.200 -0.006 0.000 0.914 14 S CB 0.397 63.594 63.200 -0.004 0.000 0.807 14 S HN -0.399 7.840 8.310 -0.004 0.068 0.497 15 D N 1.365 121.761 120.400 -0.006 0.000 2.301 15 D HA 0.115 4.753 4.640 -0.005 0.000 0.206 15 D C -0.332 175.962 176.300 -0.009 0.000 0.979 15 D CA 0.856 54.852 54.000 -0.005 0.000 0.874 15 D CB 0.935 41.734 40.800 -0.002 0.000 0.968 15 D HN -0.617 7.750 8.370 -0.005 0.000 0.510 16 c N 1.823 120.415 118.600 -0.014 0.000 2.349 16 c HA 0.246 4.802 4.570 -0.022 0.000 0.348 16 c C -1.933 172.142 174.090 -0.025 0.000 1.223 16 c CA -3.068 53.248 56.329 -0.022 0.000 1.746 16 c CB -1.385 41.108 42.510 -0.027 0.000 2.360 16 c HN -0.737 7.486 8.230 -0.012 0.000 0.533 17 P HA 0.160 4.566 4.420 -0.022 0.000 0.274 17 P C 0.158 177.437 177.300 -0.035 0.000 1.256 17 P CA -0.590 62.495 63.100 -0.026 0.000 0.795 17 P CB 1.274 32.961 31.700 -0.022 0.000 1.038 18 Q N -1.623 118.157 119.800 -0.033 0.000 2.500 18 Q HA -0.223 4.090 4.340 -0.044 0.000 0.213 18 Q C 0.402 176.374 176.000 -0.046 0.000 0.974 18 Q CA 1.970 57.749 55.803 -0.039 0.000 0.918 18 Q CB -0.237 28.482 28.738 -0.032 0.000 0.980 18 Q HN 0.402 8.656 8.270 -0.027 0.000 0.505 19 E N -3.209 116.965 120.200 -0.043 0.000 2.276 19 E HA -0.064 4.258 4.350 -0.047 0.000 0.193 19 E C 0.400 176.965 176.600 -0.058 0.000 0.983 19 E CA 0.456 56.830 56.400 -0.045 0.000 0.861 19 E CB 0.078 29.759 29.700 -0.032 0.000 0.817 19 E HN -0.029 8.242 8.360 -0.037 0.067 0.485 20 A N -1.596 121.188 122.820 -0.061 0.000 2.169 20 A HA 0.180 4.451 4.320 -0.082 0.000 0.210 20 A C -0.414 177.102 177.584 -0.113 0.000 1.168 20 A CA 0.013 52.003 52.037 -0.078 0.000 0.813 20 A CB 1.375 20.341 19.000 -0.056 0.000 0.861 20 A HN -0.646 7.369 8.150 -0.052 0.104 0.481 21 R N -1.003 119.436 120.500 -0.101 0.000 2.570 21 R HA -0.146 4.256 4.340 -0.112 -0.130 0.277 21 R C -0.346 175.853 176.300 -0.169 0.000 1.039 21 R CA 0.316 56.346 56.100 -0.116 0.000 1.065 21 R CB 0.016 30.264 30.300 -0.087 0.000 0.964 21 R HN -0.750 7.471 8.270 -0.081 0.000 0.428 22 L N 3.863 124.965 121.223 -0.202 0.000 2.399 22 L HA 0.178 4.318 4.340 -0.334 0.000 0.265 22 L C 0.595 177.262 176.870 -0.338 0.000 1.089 22 L CA -1.069 53.592 54.840 -0.298 0.000 0.802 22 L CB 1.428 43.333 42.059 -0.257 0.000 1.180 22 L HN -0.171 7.962 8.230 -0.161 0.000 0.454 23 S N 0.876 116.202 115.700 -0.624 0.000 2.650 23 S HA -0.114 4.169 4.470 -0.311 0.000 0.219 23 S C -0.952 173.368 174.600 -0.466 0.000 0.960 23 S CA 1.247 59.117 58.200 -0.551 0.000 0.925 23 S CB -0.085 62.769 63.200 -0.576 0.000 0.775 23 S HN 0.220 8.028 8.310 -0.838 0.000 0.525 24 Y N -1.717 118.570 120.300 -0.021 0.000 2.602 24 Y HA 0.137 4.690 4.550 0.006 0.000 0.330 24 Y C -0.547 175.352 175.900 -0.002 0.000 1.114 24 Y CA -1.405 56.695 58.100 -0.000 0.000 1.182 24 Y CB 1.478 39.950 38.460 0.021 0.000 1.305 24 Y HN -0.700 7.294 8.280 -0.309 0.100 0.502 25 G N -0.154 108.762 108.800 0.194 0.000 3.820 25 G HA2 0.076 4.082 3.960 0.077 0.000 0.293 25 G HA3 0.076 4.086 3.960 0.082 0.000 0.293 25 G C 0.290 175.244 174.900 0.089 0.000 1.152 25 G CA -0.778 44.385 45.100 0.103 0.000 0.921 25 G HN 0.343 8.774 8.290 0.235 0.000 0.544 26 G N -0.960 107.908 108.800 0.114 0.000 2.848 26 G HA2 0.075 4.070 3.960 0.057 0.000 0.208 26 G HA3 0.075 4.179 3.960 0.099 -0.084 0.208 26 G C -0.540 174.399 174.900 0.064 0.000 1.152 26 G CA 0.217 45.366 45.100 0.082 0.000 0.789 26 G HN 0.077 8.393 8.290 0.170 0.076 0.531 27 c N -2.199 116.435 118.600 0.057 0.000 3.157 27 c HA 0.423 5.016 4.570 0.038 0.000 0.368 27 c C -0.259 173.849 174.090 0.031 0.000 1.623 27 c CA -1.851 54.502 56.329 0.041 0.000 1.530 27 c CB 2.901 45.434 42.510 0.038 0.000 2.152 27 c HN -0.679 7.512 8.230 0.062 0.076 0.456 28 S N -0.123 115.591 115.700 0.023 0.000 2.539 28 S HA 0.144 4.625 4.470 0.018 0.000 0.221 28 S C 0.134 174.742 174.600 0.014 0.000 0.987 28 S CA 1.225 59.436 58.200 0.018 0.000 0.929 28 S CB 0.652 63.861 63.200 0.015 0.000 0.832 28 S HN 0.543 8.867 8.310 0.022 0.000 0.492 29 T N -0.566 113.996 114.554 0.013 0.000 3.545 29 T HA 0.061 4.415 4.350 0.007 0.000 0.274 29 T C -1.451 173.253 174.700 0.006 0.000 0.989 29 T CA 0.404 62.508 62.100 0.008 0.000 1.129 29 T CB 0.507 69.378 68.868 0.005 0.000 1.165 29 T HN -0.048 8.201 8.240 0.016 0.000 0.436 30 V N -1.085 118.832 119.914 0.006 0.000 3.087 30 V HA 0.269 4.388 4.120 -0.001 0.000 0.306 30 V C -2.307 173.791 176.094 0.006 0.000 1.187 30 V CA -1.760 60.539 62.300 -0.000 0.000 0.999 30 V CB 2.079 33.896 31.823 -0.010 0.000 1.049 30 V HN -0.541 7.654 8.190 0.009 0.000 0.431 31 c N 1.189 119.790 118.600 0.001 0.000 2.507 31 c HA 0.264 4.844 4.570 0.016 0.000 0.319 31 c C -1.540 172.524 174.090 -0.043 0.000 1.208 31 c CA -0.879 55.453 56.329 0.005 0.000 1.619 31 c CB 0.182 42.721 42.510 0.049 0.000 2.230 31 c HN 0.336 8.560 8.230 -0.010 0.000 0.492 32 c N 7.442 126.010 118.600 -0.054 0.000 2.797 32 c HA 0.543 5.028 4.570 -0.142 0.000 0.306 32 c C -1.556 172.440 174.090 -0.157 0.000 1.207 32 c CA -1.241 55.027 56.329 -0.103 0.000 1.507 32 c CB 3.637 46.115 42.510 -0.053 0.000 2.028 32 c HN 0.762 8.983 8.230 -0.016 0.000 0.475 33 D N 4.097 124.333 120.400 -0.274 0.000 2.393 33 D HA -0.099 4.151 4.640 -0.649 0.000 0.246 33 D C -0.905 175.412 176.300 0.028 0.000 1.275 33 D CA -0.154 53.639 54.000 -0.344 0.000 0.979 33 D CB 0.858 41.384 40.800 -0.456 0.000 1.101 33 D HN -0.126 8.096 8.370 -0.247 0.000 0.505 34 L N -2.978 118.388 121.223 0.238 0.000 3.135 34 L HA 0.208 4.614 4.340 0.109 0.000 0.279 34 L C 1.136 178.099 176.870 0.155 0.000 1.200 34 L CA -0.613 54.337 54.840 0.183 0.000 1.016 34 L CB 0.577 42.756 42.059 0.200 0.000 1.391 34 L HN 0.009 8.534 8.230 0.491 0.000 0.588 35 S N 1.631 117.438 115.700 0.178 0.000 2.474 35 S HA -0.178 4.373 4.470 0.135 0.000 0.235 35 S C 1.213 175.859 174.600 0.076 0.000 0.997 35 S CA 2.689 60.972 58.200 0.138 0.000 0.949 35 S CB -0.220 63.078 63.200 0.164 0.000 0.766 35 S HN -0.409 8.226 8.310 0.203 -0.204 0.517 36 K N -1.336 119.097 120.400 0.055 0.000 2.211 36 K HA -0.219 4.288 4.320 0.030 -0.169 0.203 36 K C 1.060 177.680 176.600 0.033 0.000 1.050 36 K CA 1.991 58.298 56.287 0.034 0.000 0.945 36 K CB -0.325 32.188 32.500 0.021 0.000 0.732 36 K HN -0.148 8.098 8.250 0.056 0.038 0.451 37 L N -3.198 118.049 121.223 0.040 0.000 2.109 37 L HA -0.180 4.175 4.340 0.026 0.000 0.207 37 L C 2.286 179.174 176.870 0.030 0.000 1.086 37 L CA 1.965 56.825 54.840 0.033 0.000 0.760 37 L CB 0.254 42.335 42.059 0.037 0.000 0.910 37 L HN -0.532 7.700 8.230 0.051 0.028 0.437 38 T N -7.252 107.324 114.554 0.037 0.000 3.085 38 T HA -0.054 4.311 4.350 0.024 0.000 0.263 38 T C 0.864 175.580 174.700 0.027 0.000 1.127 38 T CA 0.265 62.384 62.100 0.031 0.000 1.103 38 T CB 0.480 69.368 68.868 0.034 0.000 0.921 38 T HN -0.348 7.922 8.240 0.049 0.000 0.510 39 G N 0.000 108.817 108.800 0.029 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 39 G CA 0.000 45.114 45.100 0.024 0.000 0.502 39 G HN 0.000 8.150 8.290 0.033 0.160 0.925