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 1kzu_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 0.508 115.060 114.554 -0.003 0.000 1.058 2 T HA -0.117 4.234 4.350 0.001 0.000 0.720 2 T C 0.211 174.910 174.700 -0.003 0.000 0.979 2 T CA 0.960 63.058 62.100 -0.003 0.000 3.809 2 T CB -1.173 67.693 68.868 -0.004 0.000 2.164 2 T HN 0.766 nan 8.240 nan 0.000 0.397 3 L N 2.446 123.669 121.223 -0.001 0.000 2.543 3 L HA 0.648 4.988 4.340 0.001 0.000 0.231 3 L C 1.650 178.520 176.870 -0.001 0.000 1.194 3 L CA -0.916 53.924 54.840 0.000 0.000 0.823 3 L CB 0.310 42.371 42.059 0.004 0.000 1.374 3 L HN 0.769 nan 8.230 nan 0.000 0.507 4 T N -3.179 111.375 114.554 0.001 0.000 2.934 4 T HA 0.444 4.795 4.350 0.001 0.000 0.283 4 T C 0.949 175.649 174.700 0.000 0.000 1.005 4 T CA -0.234 61.865 62.100 -0.000 0.000 1.041 4 T CB 1.658 70.526 68.868 0.001 0.000 1.042 4 T HN 0.611 nan 8.240 nan 0.000 0.505 5 A N 0.230 123.049 122.820 -0.002 0.000 1.997 5 A HA -0.201 4.119 4.320 0.001 0.000 0.221 5 A C 2.217 179.803 177.584 0.003 0.000 1.172 5 A CA 2.240 54.275 52.037 -0.004 0.000 0.645 5 A CB -1.070 17.927 19.000 -0.006 0.000 0.813 5 A HN 1.025 nan 8.150 nan 0.000 0.454 6 E N -0.705 119.499 120.200 0.007 0.000 2.076 6 E HA -0.183 4.168 4.350 0.001 0.000 0.190 6 E C 2.179 178.793 176.600 0.023 0.000 0.979 6 E CA 0.991 57.400 56.400 0.014 0.000 0.807 6 E CB -0.127 29.580 29.700 0.012 0.000 0.761 6 E HN 0.805 nan 8.360 nan 0.000 0.454 7 Q N 0.101 119.912 119.800 0.018 0.000 2.123 7 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 7 Q C 2.326 178.346 176.000 0.033 0.000 0.966 7 Q CA 1.315 57.131 55.803 0.022 0.000 0.845 7 Q CB -0.145 28.599 28.738 0.010 0.000 0.907 7 Q HN 0.115 nan 8.270 nan 0.000 0.439 8 S N 0.833 116.548 115.700 0.026 0.000 2.353 8 S HA -0.207 4.263 4.470 0.001 0.000 0.222 8 S C 1.854 176.491 174.600 0.062 0.000 1.035 8 S CA 1.190 59.409 58.200 0.033 0.000 1.025 8 S CB -0.109 63.094 63.200 0.005 0.000 0.902 8 S HN 0.280 nan 8.310 nan 0.000 0.440 9 E N 0.577 120.804 120.200 0.046 0.000 2.204 9 E HA -0.148 4.202 4.350 0.001 0.000 0.195 9 E C 2.035 178.701 176.600 0.110 0.000 0.990 9 E CA 0.893 57.333 56.400 0.067 0.000 0.821 9 E CB -0.262 29.460 29.700 0.037 0.000 0.750 9 E HN 0.725 nan 8.360 nan 0.000 0.477 10 E N 0.499 120.758 120.200 0.099 0.000 2.076 10 E HA -0.064 4.286 4.350 0.001 0.000 0.190 10 E C 2.246 178.959 176.600 0.190 0.000 0.979 10 E CA 0.136 56.613 56.400 0.128 0.000 0.807 10 E CB 0.090 29.846 29.700 0.093 0.000 0.761 10 E HN 0.143 nan 8.360 nan 0.000 0.454 11 L N 0.787 122.095 121.223 0.141 0.000 2.017 11 L HA -0.208 4.132 4.340 0.001 0.000 0.208 11 L C 2.566 179.558 176.870 0.202 0.000 1.073 11 L CA 1.538 56.457 54.840 0.131 0.000 0.745 11 L CB -0.498 41.606 42.059 0.075 0.000 0.894 11 L HN 0.392 nan 8.230 nan 0.000 0.432 12 H N 0.391 119.512 119.070 0.084 0.000 2.489 12 H HA -0.194 4.362 4.556 0.000 0.000 0.295 12 H C 1.978 177.352 175.328 0.076 0.000 1.082 12 H CA 1.456 57.545 56.048 0.069 0.000 1.295 12 H CB 0.355 30.140 29.762 0.039 0.000 1.380 12 H HN 0.385 nan 8.280 nan 0.000 0.548 13 K N -0.385 120.098 120.400 0.138 0.000 2.217 13 K HA -0.135 4.185 4.320 0.001 0.000 0.202 13 K C 1.778 178.349 176.600 -0.048 0.000 1.051 13 K CA 0.906 57.211 56.287 0.031 0.000 0.952 13 K CB 0.022 32.539 32.500 0.029 0.000 0.736 13 K HN 0.303 nan 8.250 nan 0.000 0.453 14 Y N 0.323 120.599 120.300 -0.040 0.000 2.263 14 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 14 Y C 2.221 178.075 175.900 -0.076 0.000 1.130 14 Y CA 0.680 58.755 58.100 -0.041 0.000 1.179 14 Y CB -0.090 38.358 38.460 -0.020 0.000 0.998 14 Y HN -0.222 nan 8.280 nan 0.000 0.532 15 V N -0.191 119.733 119.914 0.016 0.000 2.358 15 V HA -0.288 3.832 4.120 0.001 0.000 0.246 15 V C 2.163 178.155 176.094 -0.171 0.000 1.047 15 V CA 1.338 63.574 62.300 -0.108 0.000 1.035 15 V CB -0.524 31.168 31.823 -0.219 0.000 0.658 15 V HN 0.336 nan 8.190 nan 0.000 0.452 16 I N 0.313 120.735 120.570 -0.248 0.000 2.361 16 I HA -0.176 3.994 4.170 0.001 0.000 0.251 16 I C 2.166 178.230 176.117 -0.088 0.000 1.133 16 I CA 1.583 62.780 61.300 -0.172 0.000 1.413 16 I CB -1.125 36.790 38.000 -0.143 0.000 1.073 16 I HN 0.363 nan 8.210 nan 0.000 0.424 17 D N 0.662 121.010 120.400 -0.087 0.000 2.162 17 D HA -0.056 4.585 4.640 0.001 0.000 0.203 17 D C 2.271 178.557 176.300 -0.023 0.000 0.967 17 D CA 1.293 55.251 54.000 -0.070 0.000 0.840 17 D CB -0.346 40.377 40.800 -0.129 0.000 0.972 17 D HN 0.314 nan 8.370 nan 0.000 0.482 18 G N 0.303 109.099 108.800 -0.006 0.000 2.421 18 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 18 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 18 G C 1.689 176.624 174.900 0.057 0.000 1.171 18 G CA 1.497 46.619 45.100 0.037 0.000 0.775 18 G HN 0.217 nan 8.290 nan 0.000 0.543 19 T N 0.586 115.148 114.554 0.013 0.000 2.720 19 T HA -0.100 4.250 4.350 0.001 0.000 0.268 19 T C 2.471 177.224 174.700 0.088 0.000 1.037 19 T CA 1.244 63.361 62.100 0.028 0.000 1.144 19 T CB -0.141 68.709 68.868 -0.029 0.000 0.864 19 T HN 0.267 nan 8.240 nan 0.000 0.444 20 R N 0.252 120.779 120.500 0.044 0.000 2.115 20 R HA 0.020 4.360 4.340 0.001 0.000 0.226 20 R C 2.489 178.822 176.300 0.055 0.000 1.100 20 R CA 0.708 56.832 56.100 0.040 0.000 0.980 20 R CB -0.492 29.811 30.300 0.005 0.000 0.875 20 R HN 0.246 nan 8.270 nan 0.000 0.445 21 V N 0.588 120.540 119.914 0.063 0.000 2.358 21 V HA -0.241 3.879 4.120 0.001 0.000 0.246 21 V C 1.875 178.016 176.094 0.078 0.000 1.047 21 V CA 1.656 63.989 62.300 0.055 0.000 1.035 21 V CB -0.523 31.333 31.823 0.056 0.000 0.658 21 V HN 0.193 nan 8.190 nan 0.000 0.452 22 F N 0.430 120.379 119.950 -0.001 0.000 2.069 22 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 22 F C 2.164 177.969 175.800 0.008 0.000 1.113 22 F CA 2.049 60.053 58.000 0.007 0.000 1.214 22 F CB -0.323 38.680 39.000 0.004 0.000 0.978 22 F HN 0.131 nan 8.300 nan 0.000 0.474 23 L N 0.657 122.010 121.223 0.216 0.000 2.079 23 L HA -0.055 4.286 4.340 0.001 0.000 0.210 23 L C 2.365 179.240 176.870 0.009 0.000 1.081 23 L CA 2.268 57.172 54.840 0.106 0.000 0.752 23 L CB -1.585 40.524 42.059 0.084 0.000 0.896 23 L HN 0.208 nan 8.230 nan 0.000 0.433 24 G N -0.274 108.528 108.800 0.003 0.000 2.433 24 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 24 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 24 G C 1.551 176.430 174.900 -0.036 0.000 1.186 24 G CA 1.082 46.172 45.100 -0.016 0.000 0.779 24 G HN 0.444 nan 8.290 nan 0.000 0.543 25 L N 0.648 121.822 121.223 -0.081 0.000 2.141 25 L HA -0.034 4.307 4.340 0.001 0.000 0.209 25 L C 3.402 180.215 176.870 -0.095 0.000 1.094 25 L CA 0.957 55.735 54.840 -0.103 0.000 0.763 25 L CB -0.612 41.342 42.059 -0.176 0.000 0.908 25 L HN 0.329 nan 8.230 nan 0.000 0.437 26 A N 0.580 123.312 122.820 -0.147 0.000 1.902 26 A HA -0.166 4.154 4.320 0.001 0.000 0.217 26 A C 2.287 179.949 177.584 0.130 0.000 1.181 26 A CA 1.345 53.367 52.037 -0.026 0.000 0.623 26 A CB -0.663 18.304 19.000 -0.055 0.000 0.818 26 A HN 0.343 nan 8.150 nan 0.000 0.443 27 L N -0.550 120.693 121.223 0.033 0.000 2.042 27 L HA -0.184 4.156 4.340 0.001 0.000 0.210 27 L C 2.551 179.529 176.870 0.179 0.000 1.076 27 L CA 1.175 56.057 54.840 0.069 0.000 0.749 27 L CB -0.585 41.484 42.059 0.017 0.000 0.893 27 L HN 0.267 nan 8.230 nan 0.000 0.432 28 V N -0.014 119.978 119.914 0.131 0.000 2.295 28 V HA -0.287 3.833 4.120 0.001 0.000 0.246 28 V C 2.762 178.997 176.094 0.235 0.000 1.049 28 V CA 1.813 64.216 62.300 0.171 0.000 1.024 28 V CB -0.864 31.011 31.823 0.087 0.000 0.648 28 V HN 0.485 nan 8.190 nan 0.000 0.447 29 A N -0.616 122.305 122.820 0.168 0.000 1.908 29 A HA -0.294 4.026 4.320 0.001 0.000 0.218 29 A C 2.006 179.671 177.584 0.135 0.000 1.181 29 A CA 2.397 54.503 52.037 0.115 0.000 0.627 29 A CB -0.855 18.169 19.000 0.041 0.000 0.818 29 A HN 0.694 nan 8.150 nan 0.000 0.445 30 H N -2.311 116.839 119.070 0.133 0.000 2.423 30 H HA -0.031 4.525 4.556 0.001 0.000 0.297 30 H C 1.637 177.171 175.328 0.343 0.000 1.075 30 H CA 1.554 57.729 56.048 0.212 0.000 1.342 30 H CB -0.343 29.548 29.762 0.215 0.000 1.395 30 H HN 0.591 nan 8.280 nan 0.000 0.530 31 F N 0.788 120.921 119.950 0.304 0.000 2.113 31 F HA -0.117 4.410 4.527 0.001 0.000 0.297 31 F C 1.836 177.815 175.800 0.297 0.000 1.103 31 F CA 1.123 59.289 58.000 0.276 0.000 1.248 31 F CB -0.457 38.642 39.000 0.164 0.000 0.999 31 F HN 0.043 nan 8.300 nan 0.000 0.475 32 L N -0.163 121.136 121.223 0.127 0.000 2.131 32 L HA -0.167 4.174 4.340 0.001 0.000 0.210 32 L C 2.747 179.615 176.870 -0.004 0.000 1.092 32 L CA 1.055 55.900 54.840 0.008 0.000 0.759 32 L CB -1.213 40.897 42.059 0.085 0.000 0.903 32 L HN 0.252 nan 8.230 nan 0.000 0.435 33 A N 0.104 122.969 122.820 0.075 0.000 1.898 33 A HA -0.249 4.071 4.320 0.001 0.000 0.216 33 A C 2.171 179.895 177.584 0.232 0.000 1.181 33 A CA 1.363 53.457 52.037 0.096 0.000 0.620 33 A CB -0.789 18.209 19.000 -0.003 0.000 0.819 33 A HN 0.414 nan 8.150 nan 0.000 0.442 34 F N 1.498 121.566 119.950 0.196 0.000 2.126 34 F HA -0.164 4.363 4.527 0.000 0.000 0.299 34 F C 2.389 178.099 175.800 -0.149 0.000 1.096 34 F CA 1.831 59.831 58.000 0.000 0.000 1.255 34 F CB -0.464 38.426 39.000 -0.184 0.000 0.997 34 F HN 0.188 nan 8.300 nan 0.000 0.479 35 S N 0.624 116.090 115.700 -0.390 0.000 2.344 35 S HA -0.068 4.403 4.470 0.001 0.000 0.217 35 S C 1.928 176.419 174.600 -0.181 0.000 1.033 35 S CA 1.204 59.170 58.200 -0.390 0.000 1.017 35 S CB -0.992 62.005 63.200 -0.339 0.000 0.941 35 S HN 0.474 nan 8.310 nan 0.000 0.430 36 A N 0.741 123.495 122.820 -0.110 0.000 2.359 36 A HA 0.430 4.750 4.320 0.001 0.000 0.240 36 A C 0.485 178.056 177.584 -0.022 0.000 1.306 36 A CA 0.067 52.066 52.037 -0.063 0.000 0.898 36 A CB -0.088 18.886 19.000 -0.044 0.000 0.956 36 A HN 0.327 nan 8.150 nan 0.000 0.497 37 T N -0.755 113.811 114.554 0.019 0.000 2.903 37 T HA 0.450 4.800 4.350 0.001 0.000 0.299 37 T C -2.397 172.398 174.700 0.158 0.000 1.093 37 T CA -0.915 61.234 62.100 0.081 0.000 1.002 37 T CB 2.000 70.940 68.868 0.121 0.000 1.127 37 T HN -0.111 nan 8.240 nan 0.000 0.488 38 P HA 0.019 nan 4.420 nan 0.000 0.230 38 P C -0.188 177.218 177.300 0.176 0.000 1.158 38 P CA 0.123 63.305 63.100 0.137 0.000 0.769 38 P CB 0.089 31.840 31.700 0.085 0.000 0.807 39 W N 1.264 122.560 121.300 -0.007 0.000 2.264 39 W HA 0.052 4.713 4.660 0.001 0.000 0.331 39 W C 0.728 177.219 176.519 -0.046 0.000 1.364 39 W CA 0.202 57.540 57.345 -0.011 0.000 1.253 39 W CB -0.126 29.329 29.460 -0.008 0.000 1.215 39 W HN -0.030 nan 8.180 nan 0.000 0.561 40 L N 2.416 123.383 121.223 -0.426 0.000 5.144 40 L HA -0.399 3.942 4.340 0.001 0.000 0.440 40 L C 0.592 177.294 176.870 -0.279 0.000 1.049 40 L CA 1.275 55.809 54.840 -0.511 0.000 1.070 40 L CB -1.948 39.567 42.059 -0.907 0.000 1.866 40 L HN 0.720 nan 8.230 nan 0.000 0.743 41 H N 0.000 118.971 119.070 -0.164 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 55.965 56.048 -0.138 0.000 0.000 41 H CB 0.000 29.648 29.762 -0.190 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000