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 1nkz_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.025 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 Q N 0.522 120.300 119.800 -0.036 0.000 2.188 3 Q HA 0.389 4.727 4.340 -0.004 0.000 0.212 3 Q C 1.380 177.320 176.000 -0.101 0.000 0.846 3 Q CA 0.418 56.174 55.803 -0.078 0.000 0.989 3 Q CB 0.399 29.077 28.738 -0.099 0.000 1.114 3 Q HN 0.491 nan 8.270 nan 0.000 0.488 4 G N 1.037 109.815 108.800 -0.037 0.000 2.586 4 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.215 4 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.215 4 G C 1.180 176.087 174.900 0.011 0.000 1.128 4 G CA 0.210 45.318 45.100 0.013 0.000 0.774 4 G HN 0.225 nan 8.290 nan 0.000 0.543 5 K N -0.299 120.077 120.400 -0.039 0.000 2.417 5 K HA 0.211 4.529 4.320 -0.004 0.000 0.196 5 K C 1.735 178.260 176.600 -0.125 0.000 1.023 5 K CA -0.437 55.826 56.287 -0.041 0.000 1.122 5 K CB 0.259 32.743 32.500 -0.026 0.000 0.850 5 K HN 0.276 nan 8.250 nan 0.000 0.521 6 I N 0.234 120.625 120.570 -0.300 0.000 2.264 6 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 6 I C 1.034 176.884 176.117 -0.445 0.000 1.111 6 I CA 1.594 62.602 61.300 -0.486 0.000 1.382 6 I CB -0.034 37.491 38.000 -0.792 0.000 1.060 6 I HN 0.229 nan 8.210 nan 0.000 0.418 7 W N 0.211 121.513 121.300 0.003 0.000 3.180 7 W HA 0.059 4.716 4.660 -0.005 0.000 0.254 7 W C 2.393 178.914 176.519 0.003 0.000 1.318 7 W CA 0.628 57.975 57.345 0.003 0.000 1.608 7 W CB -0.908 28.554 29.460 0.003 0.000 1.124 7 W HN 0.223 nan 8.180 nan 0.000 0.694 8 T N -2.842 111.782 114.554 0.117 0.000 3.055 8 T HA -0.103 4.245 4.350 -0.004 0.000 0.265 8 T C 1.528 176.256 174.700 0.047 0.000 1.111 8 T CA 1.334 63.479 62.100 0.075 0.000 1.118 8 T CB -0.571 68.320 68.868 0.039 0.000 0.909 8 T HN 0.126 nan 8.240 nan 0.000 0.501 9 V N -1.763 118.163 119.914 0.020 0.000 3.219 9 V HA 0.498 4.615 4.120 -0.004 0.000 0.240 9 V C 0.694 176.804 176.094 0.026 0.000 1.222 9 V CA -0.417 61.886 62.300 0.005 0.000 1.181 9 V CB -0.039 31.764 31.823 -0.033 0.000 0.941 9 V HN 0.236 nan 8.190 nan 0.000 0.471 10 V N 3.431 123.365 119.914 0.033 0.000 2.407 10 V HA 0.410 4.527 4.120 -0.004 0.000 0.278 10 V C 0.127 176.379 176.094 0.262 0.000 1.037 10 V CA -0.365 62.000 62.300 0.108 0.000 0.900 10 V CB 0.865 32.710 31.823 0.037 0.000 0.983 10 V HN 0.561 nan 8.190 nan 0.000 0.459 11 N N 8.097 126.912 118.700 0.191 0.000 2.429 11 N HA 0.089 4.826 4.740 -0.004 0.000 0.271 11 N C -1.212 174.420 175.510 0.202 0.000 1.272 11 N CA -1.600 51.552 53.050 0.170 0.000 0.921 11 N CB 1.307 39.849 38.487 0.092 0.000 1.128 11 N HN 0.334 nan 8.380 nan 0.000 0.481 12 P HA -0.059 nan 4.420 nan 0.000 0.223 12 P C 0.705 177.921 177.300 -0.140 0.000 1.151 12 P CA 0.679 63.681 63.100 -0.162 0.000 0.787 12 P CB 0.104 31.484 31.700 -0.533 0.000 0.788 13 A N -0.287 122.497 122.820 -0.059 0.000 2.019 13 A HA -0.133 4.184 4.320 -0.004 0.000 0.219 13 A C 1.993 179.567 177.584 -0.016 0.000 1.164 13 A CA 1.361 53.371 52.037 -0.046 0.000 0.644 13 A CB -0.977 18.009 19.000 -0.023 0.000 0.805 13 A HN 0.072 nan 8.150 nan 0.000 0.449 14 I N -1.079 119.504 120.570 0.022 0.000 2.729 14 I HA 0.066 4.233 4.170 -0.004 0.000 0.256 14 I C 2.616 178.775 176.117 0.070 0.000 1.115 14 I CA 0.871 62.197 61.300 0.043 0.000 1.446 14 I CB -1.876 36.159 38.000 0.059 0.000 1.176 14 I HN 0.248 nan 8.210 nan 0.000 0.446 15 G N 1.513 110.395 108.800 0.137 0.000 2.418 15 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.217 15 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.217 15 G C 1.806 176.809 174.900 0.172 0.000 1.158 15 G CA 0.643 45.900 45.100 0.262 0.000 0.771 15 G HN 0.304 nan 8.290 nan 0.000 0.545 16 I N 1.451 122.006 120.570 -0.026 0.000 2.202 16 I HA -0.095 4.073 4.170 -0.004 0.000 0.242 16 I C -0.139 175.973 176.117 -0.009 0.000 1.091 16 I CA 0.974 62.229 61.300 -0.076 0.000 1.368 16 I CB -0.932 36.924 38.000 -0.239 0.000 1.058 16 I HN 0.154 nan 8.210 nan 0.000 0.410 17 P HA -0.157 nan 4.420 nan 0.000 0.216 17 P C 1.486 178.803 177.300 0.028 0.000 1.150 17 P CA 1.742 64.844 63.100 0.004 0.000 0.837 17 P CB -0.039 31.660 31.700 -0.001 0.000 0.786 18 A N -0.589 122.259 122.820 0.046 0.000 1.902 18 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 18 A C 2.138 179.760 177.584 0.064 0.000 1.181 18 A CA 1.504 53.575 52.037 0.056 0.000 0.623 18 A CB -1.653 17.388 19.000 0.068 0.000 0.818 18 A HN 0.163 nan 8.150 nan 0.000 0.443 19 L N -0.138 121.136 121.223 0.086 0.000 1.994 19 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 19 L C 2.311 179.218 176.870 0.061 0.000 1.071 19 L CA 1.837 56.731 54.840 0.090 0.000 0.745 19 L CB -0.571 41.569 42.059 0.135 0.000 0.892 19 L HN 0.405 nan 8.230 nan 0.000 0.431 20 L N -0.751 120.500 121.223 0.047 0.000 2.046 20 L HA -0.106 4.231 4.340 -0.004 0.000 0.208 20 L C 2.540 179.428 176.870 0.031 0.000 1.077 20 L CA 1.267 56.127 54.840 0.033 0.000 0.747 20 L CB -1.434 40.636 42.059 0.018 0.000 0.896 20 L HN 0.471 nan 8.230 nan 0.000 0.432 21 G N -0.918 107.899 108.800 0.029 0.000 2.418 21 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 21 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 21 G C 1.733 176.653 174.900 0.032 0.000 1.158 21 G CA 0.890 46.006 45.100 0.027 0.000 0.771 21 G HN 0.338 nan 8.290 nan 0.000 0.545 22 S N 0.070 115.792 115.700 0.037 0.000 2.356 22 S HA -0.118 4.349 4.470 -0.004 0.000 0.223 22 S C 2.508 177.133 174.600 0.041 0.000 1.032 22 S CA 1.187 59.410 58.200 0.039 0.000 1.005 22 S CB -0.349 62.876 63.200 0.042 0.000 0.867 22 S HN 0.172 nan 8.310 nan 0.000 0.449 23 V N 1.849 121.789 119.914 0.044 0.000 2.332 23 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 23 V C 2.511 178.633 176.094 0.047 0.000 1.055 23 V CA 2.146 64.473 62.300 0.046 0.000 1.038 23 V CB -1.313 30.537 31.823 0.046 0.000 0.651 23 V HN 0.525 nan 8.190 nan 0.000 0.450 24 T N -0.226 114.352 114.554 0.039 0.000 2.777 24 T HA -0.145 4.203 4.350 -0.004 0.000 0.266 24 T C 1.965 176.688 174.700 0.040 0.000 1.040 24 T CA 1.537 63.658 62.100 0.035 0.000 1.141 24 T CB -0.204 68.678 68.868 0.024 0.000 0.868 24 T HN 0.281 nan 8.240 nan 0.000 0.444 25 V N 1.543 121.480 119.914 0.039 0.000 2.287 25 V HA -0.174 3.944 4.120 -0.004 0.000 0.248 25 V C 2.382 178.510 176.094 0.056 0.000 1.053 25 V CA 1.562 63.888 62.300 0.043 0.000 1.027 25 V CB -0.642 31.203 31.823 0.037 0.000 0.646 25 V HN 0.488 nan 8.190 nan 0.000 0.447 26 I N 0.371 120.975 120.570 0.058 0.000 2.208 26 I HA -0.261 3.906 4.170 -0.004 0.000 0.245 26 I C 2.656 178.832 176.117 0.097 0.000 1.097 26 I CA 1.542 62.882 61.300 0.066 0.000 1.363 26 I CB -0.615 37.419 38.000 0.056 0.000 1.051 26 I HN 0.296 nan 8.210 nan 0.000 0.413 27 A N 0.943 123.827 122.820 0.107 0.000 1.902 27 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 27 A C 2.296 180.024 177.584 0.239 0.000 1.181 27 A CA 1.544 53.687 52.037 0.177 0.000 0.623 27 A CB -0.805 18.273 19.000 0.130 0.000 0.818 27 A HN 0.381 nan 8.150 nan 0.000 0.443 28 I N -0.395 120.250 120.570 0.124 0.000 2.179 28 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 28 I C 2.384 178.598 176.117 0.162 0.000 1.088 28 I CA 1.133 62.500 61.300 0.112 0.000 1.357 28 I CB -0.310 37.725 38.000 0.059 0.000 1.051 28 I HN 0.292 nan 8.210 nan 0.000 0.409 29 L N -0.216 121.082 121.223 0.124 0.000 2.046 29 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 29 L C 2.572 179.518 176.870 0.125 0.000 1.077 29 L CA 1.042 55.946 54.840 0.108 0.000 0.747 29 L CB -0.631 41.474 42.059 0.076 0.000 0.896 29 L HN 0.096 nan 8.230 nan 0.000 0.432 30 V N -0.792 119.206 119.914 0.139 0.000 2.343 30 V HA -0.312 3.806 4.120 -0.004 0.000 0.247 30 V C 2.345 178.508 176.094 0.114 0.000 1.051 30 V CA 1.861 64.223 62.300 0.103 0.000 1.036 30 V CB -0.755 31.112 31.823 0.073 0.000 0.654 30 V HN 0.424 nan 8.190 nan 0.000 0.451 31 H N -0.205 118.945 119.070 0.133 0.000 2.290 31 H HA -0.106 4.447 4.556 -0.005 0.000 0.298 31 H C 2.162 177.612 175.328 0.204 0.000 1.087 31 H CA 2.025 58.211 56.048 0.230 0.000 1.291 31 H CB -0.312 29.605 29.762 0.258 0.000 1.369 31 H HN 0.265 nan 8.280 nan 0.000 0.492 32 L N -0.436 120.930 121.223 0.238 0.000 2.093 32 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 32 L C 2.715 179.631 176.870 0.078 0.000 1.085 32 L CA 0.795 55.705 54.840 0.117 0.000 0.755 32 L CB -0.519 41.598 42.059 0.097 0.000 0.904 32 L HN 0.337 nan 8.230 nan 0.000 0.435 33 A N 0.637 123.524 122.820 0.111 0.000 1.877 33 A HA -0.190 4.128 4.320 -0.004 0.000 0.216 33 A C 2.211 179.883 177.584 0.147 0.000 1.186 33 A CA 1.631 53.758 52.037 0.150 0.000 0.620 33 A CB -0.679 18.381 19.000 0.099 0.000 0.822 33 A HN 0.336 nan 8.150 nan 0.000 0.443 34 I N -0.833 119.785 120.570 0.081 0.000 2.226 34 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 34 I C 2.407 178.503 176.117 -0.035 0.000 1.100 34 I CA 1.183 62.493 61.300 0.018 0.000 1.374 34 I CB -0.307 37.676 38.000 -0.027 0.000 1.057 34 I HN 0.380 nan 8.210 nan 0.000 0.413 35 L N 0.240 121.447 121.223 -0.027 0.000 2.079 35 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 35 L C 2.385 179.061 176.870 -0.323 0.000 1.081 35 L CA 1.921 56.520 54.840 -0.401 0.000 0.752 35 L CB -0.460 41.225 42.059 -0.623 0.000 0.896 35 L HN 0.078 nan 8.230 nan 0.000 0.433 36 S N -1.926 113.641 115.700 -0.222 0.000 2.496 36 S HA 0.045 4.512 4.470 -0.004 0.000 0.224 36 S C 1.102 175.401 174.600 -0.503 0.000 0.996 36 S CA 0.312 58.318 58.200 -0.322 0.000 0.927 36 S CB -0.268 62.754 63.200 -0.297 0.000 0.774 36 S HN 0.565 nan 8.310 nan 0.000 0.524 37 H N 0.928 119.913 119.070 -0.142 0.000 2.916 37 H HA 0.242 4.796 4.556 -0.002 0.000 0.262 37 H C 0.308 175.535 175.328 -0.168 0.000 1.178 37 H CA 0.220 56.196 56.048 -0.120 0.000 1.090 37 H CB 0.501 30.214 29.762 -0.081 0.000 1.657 37 H HN 0.399 nan 8.280 nan 0.000 0.601 38 T N -2.090 112.334 114.554 -0.217 0.000 2.916 38 T HA 0.221 4.569 4.350 -0.004 0.000 0.292 38 T C 1.414 175.940 174.700 -0.291 0.000 1.055 38 T CA -0.315 61.576 62.100 -0.349 0.000 1.009 38 T CB 2.363 70.683 68.868 -0.915 0.000 1.118 38 T HN 0.065 nan 8.240 nan 0.000 0.497 39 T N -1.972 112.477 114.554 -0.176 0.000 3.035 39 T HA -0.001 4.347 4.350 -0.004 0.000 0.259 39 T C 1.718 176.408 174.700 -0.016 0.000 1.078 39 T CA 0.363 62.418 62.100 -0.074 0.000 1.132 39 T CB -0.438 68.443 68.868 0.023 0.000 0.900 39 T HN 0.852 nan 8.240 nan 0.000 0.480 40 W N -0.143 121.174 121.300 0.028 0.000 2.518 40 W HA 0.141 4.801 4.660 0.000 0.000 0.273 40 W C 1.579 178.151 176.519 0.089 0.000 1.247 40 W CA -0.379 56.989 57.345 0.040 0.000 1.288 40 W CB -0.858 28.606 29.460 0.007 0.000 1.107 40 W HN 0.090 nan 8.180 nan 0.000 0.586 41 F N 3.721 123.400 119.950 -0.452 0.000 2.098 41 F HA 0.099 4.625 4.527 -0.002 0.000 0.294 41 F C -0.606 174.931 175.800 -0.438 0.000 1.107 41 F CA -0.223 57.505 58.000 -0.452 0.000 1.234 41 F CB -2.044 36.463 39.000 -0.822 0.000 1.002 41 F HN -0.269 nan 8.300 nan 0.000 0.472 42 P HA -0.155 nan 4.420 nan 0.000 0.215 42 P C 1.634 178.931 177.300 -0.005 0.000 1.153 42 P CA 2.499 65.436 63.100 -0.273 0.000 0.853 42 P CB -0.351 31.233 31.700 -0.193 0.000 0.788 43 A N -1.406 121.461 122.820 0.079 0.000 1.972 43 A HA -0.245 4.073 4.320 -0.004 0.000 0.219 43 A C 2.257 179.989 177.584 0.246 0.000 1.169 43 A CA 1.425 53.556 52.037 0.156 0.000 0.635 43 A CB -1.884 17.217 19.000 0.168 0.000 0.810 43 A HN 0.151 nan 8.150 nan 0.000 0.446 44 Y N -0.617 119.785 120.300 0.170 0.000 2.128 44 Y HA -0.235 4.312 4.550 -0.005 0.000 0.284 44 Y C 2.042 178.146 175.900 0.341 0.000 1.154 44 Y CA 1.642 59.883 58.100 0.234 0.000 1.149 44 Y CB -0.475 38.148 38.460 0.271 0.000 0.976 44 Y HN 0.465 nan 8.280 nan 0.000 0.505 45 W N 0.363 121.687 121.300 0.039 0.000 2.418 45 W HA -0.113 4.543 4.660 -0.006 0.000 0.292 45 W C 2.585 179.059 176.519 -0.074 0.000 1.213 45 W CA 1.380 58.660 57.345 -0.108 0.000 1.283 45 W CB -1.432 28.001 29.460 -0.045 0.000 1.119 45 W HN 0.212 nan 8.180 nan 0.000 0.542 46 Q N 0.380 120.311 119.800 0.218 0.000 2.124 46 Q HA 0.056 4.393 4.340 -0.004 0.000 0.202 46 Q C 1.702 177.751 176.000 0.082 0.000 0.977 46 Q CA 2.116 57.993 55.803 0.123 0.000 0.850 46 Q CB -0.627 28.172 28.738 0.102 0.000 0.901 46 Q HN 0.207 nan 8.270 nan 0.000 0.429 47 G N -1.172 107.682 108.800 0.090 0.000 2.564 47 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.273 47 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.273 47 G C 0.815 175.751 174.900 0.061 0.000 1.242 47 G CA 0.459 45.598 45.100 0.065 0.000 0.951 47 G HN 1.410 nan 8.290 nan 0.000 0.564 48 G N -2.144 106.683 108.800 0.044 0.000 2.258 48 G HA2 0.176 4.133 3.960 -0.004 0.000 0.274 48 G HA3 0.176 4.133 3.960 -0.004 0.000 0.274 48 G C 1.075 176.001 174.900 0.044 0.000 1.021 48 G CA 1.670 46.793 45.100 0.038 0.000 0.798 48 G HN 2.407 nan 8.290 nan 0.000 0.507 49 V N -2.416 117.531 119.914 0.055 0.000 2.617 49 V HA 0.933 5.050 4.120 -0.004 0.000 0.298 49 V C 0.665 176.787 176.094 0.045 0.000 1.048 49 V CA 0.215 62.548 62.300 0.054 0.000 0.964 49 V CB 1.765 33.630 31.823 0.070 0.000 1.004 49 V HN 0.190 nan 8.190 nan 0.000 0.466 50 K N 3.451 123.873 120.400 0.038 0.000 3.105 50 K HA 0.364 4.681 4.320 -0.004 0.000 0.209 50 K C 0.322 176.938 176.600 0.026 0.000 1.828 50 K CA -0.210 56.095 56.287 0.031 0.000 1.382 50 K CB 0.530 33.046 32.500 0.026 0.000 2.153 50 K HN 0.689 nan 8.250 nan 0.000 0.588 51 K N -0.375 120.039 120.400 0.024 0.000 1.780 51 K HA 0.464 4.782 4.320 -0.004 0.000 0.308 51 K C -1.276 175.335 176.600 0.019 0.000 1.044 51 K CA 0.531 56.830 56.287 0.020 0.000 0.495 51 K CB 1.042 33.552 32.500 0.016 0.000 3.370 51 K HN 0.233 nan 8.250 nan 0.000 1.190 52 A N 0.010 122.839 122.820 0.016 0.000 2.435 52 A HA 0.392 4.710 4.320 -0.004 0.000 0.686 52 A C -1.291 176.300 177.584 0.012 0.000 0.139 52 A CA 0.254 52.300 52.037 0.014 0.000 0.026 52 A CB -1.602 17.408 19.000 0.016 0.000 3.973 52 A HN 1.273 nan 8.150 nan 0.000 0.548 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 53 A CA 0.000 52.042 52.037 0.009 0.000 0.836 53 A CB 0.000 19.005 19.000 0.008 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486