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 1rkl_14_A DATA FIRST_RESID 1 DATA SEQUENCE MISDEQLNSL AITFGIVMMT LIVIYHAVDS TMSPKN 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N -0.537 120.031 120.570 -0.004 0.000 2.465 2 I HA 0.216 4.383 4.170 -0.004 0.000 0.291 2 I C -0.400 175.713 176.117 -0.005 0.000 1.014 2 I CA -0.239 61.058 61.300 -0.004 0.000 1.093 2 I CB 1.364 39.362 38.000 -0.003 0.000 1.267 2 I HN -0.365 7.842 8.210 -0.004 0.000 0.431 3 S N 7.426 123.123 115.700 -0.005 0.000 3.363 3 S HA 0.068 4.534 4.470 -0.007 0.000 0.267 3 S C -1.064 173.532 174.600 -0.006 0.000 1.288 3 S CA 0.584 58.781 58.200 -0.006 0.000 0.948 3 S CB -0.513 62.683 63.200 -0.006 0.000 1.397 3 S HN 0.328 8.636 8.310 -0.004 0.000 0.493 4 D N 3.132 123.528 120.400 -0.007 0.000 2.645 4 D HA 0.062 4.698 4.640 -0.007 0.000 0.228 4 D C -1.236 175.058 176.300 -0.010 0.000 1.148 4 D CA -0.471 53.524 54.000 -0.008 0.000 0.860 4 D CB 2.299 43.095 40.800 -0.006 0.000 1.548 4 D HN -0.413 7.903 8.370 -0.007 0.050 0.460 5 E N 2.851 123.044 120.200 -0.012 0.000 2.166 5 E HA 0.065 4.404 4.350 -0.019 0.000 0.279 5 E C -0.668 175.924 176.600 -0.013 0.000 1.095 5 E CA 0.481 56.872 56.400 -0.016 0.000 0.888 5 E CB 0.508 30.197 29.700 -0.018 0.000 1.041 5 E HN 0.294 8.648 8.360 -0.010 0.000 0.414 6 Q N 4.431 124.222 119.800 -0.015 0.000 2.175 6 Q HA 0.112 4.447 4.340 -0.009 0.000 0.225 6 Q C 0.181 176.171 176.000 -0.018 0.000 0.837 6 Q CA -0.519 55.276 55.803 -0.013 0.000 1.032 6 Q CB 0.304 29.037 28.738 -0.009 0.000 1.137 6 Q HN 0.731 8.991 8.270 -0.017 0.000 0.483 7 L N 1.290 122.496 121.223 -0.029 0.000 2.711 7 L HA -0.071 4.239 4.340 -0.050 0.000 0.242 7 L C 1.485 178.332 176.870 -0.039 0.000 1.153 7 L CA 0.988 55.799 54.840 -0.048 0.000 0.898 7 L CB -1.591 40.425 42.059 -0.073 0.000 1.044 7 L HN 0.088 8.299 8.230 -0.031 0.000 0.437 8 N N 1.013 119.707 118.700 -0.010 0.000 2.223 8 N HA -0.230 4.527 4.740 0.028 0.000 0.185 8 N C 2.005 177.531 175.510 0.027 0.000 1.016 8 N CA 2.734 55.793 53.050 0.015 0.000 0.863 8 N CB -0.084 38.411 38.487 0.013 0.000 0.983 8 N HN 0.076 8.413 8.380 -0.012 0.036 0.429 9 S N -0.812 114.897 115.700 0.016 0.000 2.469 9 S HA -0.241 4.246 4.470 0.028 0.000 0.238 9 S C 1.736 176.357 174.600 0.035 0.000 0.998 9 S CA 3.204 61.417 58.200 0.022 0.000 0.957 9 S CB -0.171 63.035 63.200 0.010 0.000 0.764 9 S HN -0.644 7.670 8.310 0.006 0.000 0.514 10 L N 0.054 121.292 121.223 0.026 0.000 2.095 10 L HA -0.093 4.300 4.340 0.088 0.000 0.204 10 L C 0.256 177.267 176.870 0.234 0.000 1.080 10 L CA 2.322 57.194 54.840 0.053 0.000 0.759 10 L CB 0.122 42.118 42.059 -0.105 0.000 0.914 10 L HN -0.350 7.877 8.230 -0.007 0.000 0.439 11 A N -2.308 120.634 122.820 0.203 0.000 2.239 11 A HA -0.195 4.502 4.320 0.629 0.000 0.209 11 A C 1.788 179.480 177.584 0.180 0.000 1.171 11 A CA 2.453 54.674 52.037 0.307 0.000 0.768 11 A CB -1.002 18.100 19.000 0.170 0.000 0.790 11 A HN -0.572 7.554 8.150 0.088 0.078 0.478 12 I N -1.281 119.365 120.570 0.126 0.000 2.685 12 I HA -0.178 4.017 4.170 0.042 0.000 0.251 12 I C 1.187 177.344 176.117 0.067 0.000 1.102 12 I CA 2.386 63.727 61.300 0.068 0.000 1.442 12 I CB 0.413 38.438 38.000 0.042 0.000 1.194 12 I HN -0.580 7.621 8.210 0.136 0.090 0.448 13 T N 1.757 116.370 114.554 0.098 0.000 2.580 13 T HA -0.396 3.984 4.350 0.051 0.000 0.265 13 T C 2.374 177.129 174.700 0.092 0.000 1.063 13 T CA 4.750 66.904 62.100 0.090 0.000 1.170 13 T CB -0.058 68.858 68.868 0.080 0.000 0.863 13 T HN -0.716 7.582 8.240 0.097 0.000 0.418 14 F N 0.431 120.371 119.950 -0.016 0.000 2.236 14 F HA -0.263 4.251 4.527 -0.022 0.000 0.302 14 F C 0.764 176.549 175.800 -0.025 0.000 1.073 14 F CA 2.174 60.161 58.000 -0.020 0.000 1.336 14 F CB -0.258 38.731 39.000 -0.019 0.000 1.040 14 F HN -0.497 7.998 8.300 0.325 0.000 0.507 15 G N -1.769 106.855 108.800 -0.294 0.000 2.608 15 G HA2 -0.101 3.550 3.960 -0.514 0.000 0.210 15 G HA3 -0.101 3.982 3.960 -0.136 -0.205 0.210 15 G C 1.137 175.925 174.900 -0.186 0.000 1.139 15 G CA 1.225 46.147 45.100 -0.298 0.000 0.812 15 G HN -0.278 7.815 8.290 -0.043 0.171 0.529 16 I N 0.203 120.704 120.570 -0.114 0.000 2.454 16 I HA -0.316 3.801 4.170 -0.089 0.000 0.254 16 I C 1.008 177.058 176.117 -0.112 0.000 1.156 16 I CA 2.528 63.773 61.300 -0.092 0.000 1.433 16 I CB -1.337 36.632 38.000 -0.051 0.000 1.082 16 I HN -0.504 7.664 8.210 -0.070 0.000 0.432 17 V N -0.030 119.796 119.914 -0.146 0.000 2.488 17 V HA -0.149 3.904 4.120 -0.111 0.000 0.246 17 V C 2.714 178.672 176.094 -0.226 0.000 1.046 17 V CA 3.030 65.236 62.300 -0.157 0.000 1.053 17 V CB -0.486 31.267 31.823 -0.116 0.000 0.679 17 V HN -0.721 7.388 8.190 -0.135 0.000 0.458 18 M N 0.635 120.024 119.600 -0.351 0.000 2.175 18 M HA -0.392 3.890 4.480 -0.330 0.000 0.264 18 M C 1.651 177.814 176.300 -0.229 0.000 1.063 18 M CA 3.905 58.993 55.300 -0.352 0.000 1.119 18 M CB 0.070 32.351 32.600 -0.532 0.000 1.377 18 M HN 0.005 7.896 8.290 -0.481 0.110 0.415 19 M N -2.511 116.982 119.600 -0.179 0.000 2.374 19 M HA -0.311 4.103 4.480 -0.110 0.000 0.264 19 M C 1.615 177.861 176.300 -0.088 0.000 1.067 19 M CA 4.078 59.309 55.300 -0.116 0.000 1.103 19 M CB -0.110 32.434 32.600 -0.093 0.000 1.402 19 M HN -0.173 8.000 8.290 -0.194 0.000 0.444 20 T N -0.264 114.233 114.554 -0.095 0.000 3.035 20 T HA -0.123 4.198 4.350 -0.047 0.000 0.259 20 T C 1.846 176.500 174.700 -0.077 0.000 1.078 20 T CA 2.841 64.899 62.100 -0.070 0.000 1.132 20 T CB -0.537 68.296 68.868 -0.059 0.000 0.900 20 T HN -0.559 7.611 8.240 -0.117 0.000 0.480 21 L N 1.481 122.622 121.223 -0.136 0.000 2.240 21 L HA -0.176 4.073 4.340 -0.152 0.000 0.211 21 L C 1.505 178.238 176.870 -0.228 0.000 1.106 21 L CA 2.575 57.286 54.840 -0.214 0.000 0.793 21 L CB -0.132 41.726 42.059 -0.335 0.000 0.927 21 L HN -0.728 7.408 8.230 -0.157 0.000 0.446 22 I N 0.469 120.952 120.570 -0.144 0.000 2.252 22 I HA -0.382 3.763 4.170 -0.041 0.000 0.245 22 I C 1.313 177.474 176.117 0.073 0.000 1.102 22 I CA 3.877 65.153 61.300 -0.039 0.000 1.385 22 I CB 0.260 38.229 38.000 -0.052 0.000 1.064 22 I HN 0.297 8.414 8.210 -0.155 0.000 0.414 23 V N -0.690 119.251 119.914 0.046 0.000 3.041 23 V HA -0.257 3.935 4.120 0.119 0.000 0.260 23 V C 1.302 177.464 176.094 0.113 0.000 1.105 23 V CA 2.998 65.348 62.300 0.084 0.000 1.125 23 V CB -0.353 31.480 31.823 0.017 0.000 0.730 23 V HN -0.612 7.575 8.190 -0.005 0.000 0.479 24 I N 0.124 120.747 120.570 0.089 0.000 2.585 24 I HA -0.264 3.968 4.170 0.103 0.000 0.254 24 I C 1.314 177.554 176.117 0.205 0.000 1.129 24 I CA 2.462 63.830 61.300 0.113 0.000 1.455 24 I CB 0.584 38.623 38.000 0.064 0.000 1.111 24 I HN -0.701 7.533 8.210 0.039 0.000 0.433 25 Y N -0.118 120.196 120.300 0.024 0.000 2.274 25 Y HA -0.408 4.145 4.550 0.005 0.000 0.290 25 Y C 1.970 177.885 175.900 0.025 0.000 1.145 25 Y CA 2.741 60.854 58.100 0.021 0.000 1.203 25 Y CB -0.808 37.664 38.460 0.019 0.000 0.984 25 Y HN 0.292 8.616 8.280 0.255 0.109 0.533 26 H N -0.769 118.373 119.070 0.120 0.000 2.555 26 H HA -0.180 4.406 4.556 0.050 0.000 0.269 26 H C 0.436 175.786 175.328 0.037 0.000 0.988 26 H CA 1.660 57.743 56.048 0.058 0.000 1.178 26 H CB -0.093 29.695 29.762 0.043 0.000 1.373 26 H HN -0.237 8.225 8.280 0.303 0.000 0.588 27 A N -3.016 119.784 122.820 -0.034 0.000 1.956 27 A HA -0.113 4.148 4.320 -0.098 0.000 0.212 27 A C 0.444 178.000 177.584 -0.047 0.000 1.188 27 A CA 2.191 54.202 52.037 -0.043 0.000 0.675 27 A CB 0.284 19.292 19.000 0.013 0.000 0.845 27 A HN -0.839 7.172 8.150 0.067 0.179 0.455 28 V N -3.229 116.669 119.914 -0.027 0.000 2.374 28 V HA -0.229 3.859 4.120 -0.053 0.000 0.241 28 V C 1.253 177.280 176.094 -0.111 0.000 1.034 28 V CA 2.709 64.971 62.300 -0.063 0.000 1.037 28 V CB 0.553 32.346 31.823 -0.050 0.000 0.682 28 V HN -0.484 7.722 8.190 0.027 0.000 0.463 29 D N -0.844 119.473 120.400 -0.139 0.000 2.097 29 D HA -0.094 4.453 4.640 -0.154 0.000 0.197 29 D C 0.794 177.036 176.300 -0.096 0.000 0.984 29 D CA 2.176 56.095 54.000 -0.136 0.000 0.826 29 D CB 0.197 40.910 40.800 -0.145 0.000 0.973 29 D HN -0.383 7.905 8.370 -0.137 0.000 0.460 30 S N -1.314 114.322 115.700 -0.106 0.000 2.593 30 S HA 0.001 4.415 4.470 -0.094 0.000 0.269 30 S C 0.702 175.233 174.600 -0.115 0.000 1.334 30 S CA -0.183 57.941 58.200 -0.127 0.000 1.015 30 S CB 0.977 64.040 63.200 -0.230 0.000 0.912 30 S HN -0.304 7.941 8.310 -0.109 0.000 0.541 31 T N 2.741 117.239 114.554 -0.095 0.000 3.462 31 T HA 0.016 4.332 4.350 -0.058 0.000 0.257 31 T C -0.905 173.759 174.700 -0.060 0.000 1.015 31 T CA 0.827 62.889 62.100 -0.065 0.000 1.135 31 T CB -1.383 67.458 68.868 -0.046 0.000 1.061 31 T HN 0.180 8.363 8.240 -0.096 0.000 0.772 32 M N 4.735 124.301 119.600 -0.057 0.000 2.658 32 M HA 0.235 4.691 4.480 -0.039 0.000 0.295 32 M C -0.955 175.324 176.300 -0.035 0.000 1.248 32 M CA -0.930 54.343 55.300 -0.046 0.000 0.843 32 M CB 3.246 35.815 32.600 -0.052 0.000 1.749 32 M HN -0.087 8.166 8.290 -0.062 0.000 0.464 33 S N 2.176 117.860 115.700 -0.026 0.000 2.498 33 S HA 0.330 4.787 4.470 -0.023 0.000 0.314 33 S C -2.236 172.352 174.600 -0.019 0.000 1.141 33 S CA -0.646 57.541 58.200 -0.021 0.000 1.087 33 S CB -0.222 62.968 63.200 -0.015 0.000 1.178 33 S HN 0.076 8.372 8.310 -0.023 0.000 0.533 34 P HA 0.200 4.614 4.420 -0.010 0.000 0.280 34 P C 0.656 177.949 177.300 -0.011 0.000 1.272 34 P CA -0.463 62.628 63.100 -0.015 0.000 0.819 34 P CB 1.240 32.929 31.700 -0.019 0.000 1.122 35 K N 0.604 121.000 120.400 -0.005 0.000 2.113 35 K HA -0.319 3.999 4.320 -0.003 0.000 0.208 35 K C 0.461 177.058 176.600 -0.005 0.000 1.047 35 K CA 0.712 56.997 56.287 -0.003 0.000 0.928 35 K CB -0.352 32.149 32.500 0.002 0.000 0.716 35 K HN 0.253 8.501 8.250 -0.002 0.000 0.446 36 N N 0.000 118.696 118.700 -0.007 0.000 1.763 36 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 36 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 36 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 36 N HN 0.000 8.305 8.380 -0.011 0.069 0.667