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 3lt6_1_A DATA FIRST_RESID -7 DATA SEQUENCE KSSHTLKTAN SYTDVTVSNS TKKAIRESNQ YTDHKXHQLE NRLDKLEKRL DATA SEQUENCE LKLL 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.624 176.600 0.039 0.000 0.988 -7 K CA 0.000 56.311 56.287 0.040 0.000 0.838 -7 K CB 0.000 32.519 32.500 0.032 0.000 1.064 -6 S N -1.657 114.071 115.700 0.047 0.000 2.560 -6 S HA -0.056 4.415 4.470 0.002 0.000 0.281 -6 S C 1.511 176.140 174.600 0.048 0.000 1.075 -6 S CA 0.289 58.516 58.200 0.045 0.000 1.295 -6 S CB 0.396 63.612 63.200 0.026 0.000 1.156 -6 S HN 0.109 nan 8.310 nan 0.000 0.627 -5 S N 1.879 117.613 115.700 0.055 0.000 2.402 -5 S HA -0.163 4.308 4.470 0.002 0.000 0.229 -5 S C 1.732 176.374 174.600 0.069 0.000 1.021 -5 S CA 1.499 59.728 58.200 0.049 0.000 0.974 -5 S CB -0.904 62.323 63.200 0.045 0.000 0.800 -5 S HN 0.645 nan 8.310 nan 0.000 0.484 -4 H N 1.530 120.602 119.070 0.004 0.000 2.319 -4 H HA -0.018 4.538 4.556 0.001 0.000 0.299 -4 H C 2.119 177.450 175.328 0.005 0.000 1.092 -4 H CA 2.400 58.450 56.048 0.004 0.000 1.302 -4 H CB -0.809 28.954 29.762 0.002 0.000 1.373 -4 H HN 0.411 nan 8.280 nan 0.000 0.497 -3 T N 0.809 115.377 114.554 0.024 0.000 2.708 -3 T HA -0.132 4.219 4.350 0.002 0.000 0.266 -3 T C 2.027 176.699 174.700 -0.047 0.000 1.037 -3 T CA 1.170 63.254 62.100 -0.026 0.000 1.146 -3 T CB -0.450 68.429 68.868 0.018 0.000 0.865 -3 T HN 0.214 nan 8.240 nan 0.000 0.435 -2 L N 1.744 122.954 121.223 -0.021 0.000 1.989 -2 L HA -0.078 4.263 4.340 0.002 0.000 0.211 -2 L C 2.344 179.195 176.870 -0.033 0.000 1.071 -2 L CA 2.061 56.891 54.840 -0.017 0.000 0.749 -2 L CB -0.683 41.374 42.059 -0.003 0.000 0.890 -2 L HN 0.129 nan 8.230 nan 0.000 0.431 -1 K N -1.390 118.977 120.400 -0.054 0.000 2.020 -1 K HA -0.211 4.110 4.320 0.002 0.000 0.212 -1 K C 1.907 178.455 176.600 -0.087 0.000 1.050 -1 K CA 2.274 58.521 56.287 -0.067 0.000 0.929 -1 K CB -0.410 32.043 32.500 -0.078 0.000 0.714 -1 K HN 0.449 nan 8.250 nan 0.000 0.443 0 T N 0.506 114.964 114.554 -0.160 0.000 2.720 0 T HA -0.136 4.215 4.350 0.002 0.000 0.268 0 T C 1.817 176.502 174.700 -0.025 0.000 1.037 0 T CA 1.368 63.391 62.100 -0.129 0.000 1.144 0 T CB -0.309 68.437 68.868 -0.204 0.000 0.864 0 T HN 0.468 nan 8.240 nan 0.000 0.444 1 A N 2.059 124.867 122.820 -0.020 0.000 1.930 1 A HA -0.093 4.228 4.320 0.002 0.000 0.217 1 A C 2.237 179.866 177.584 0.075 0.000 1.175 1 A CA 1.280 53.337 52.037 0.033 0.000 0.627 1 A CB -0.469 18.536 19.000 0.010 0.000 0.815 1 A HN 0.368 nan 8.150 nan 0.000 0.443 2 N N 0.277 118.996 118.700 0.031 0.000 2.188 2 N HA -0.070 4.671 4.740 0.002 0.000 0.184 2 N C 1.917 177.443 175.510 0.027 0.000 1.018 2 N CA 1.471 54.536 53.050 0.026 0.000 0.858 2 N CB -0.487 38.003 38.487 0.006 0.000 0.989 2 N HN 0.391 nan 8.380 nan 0.000 0.426 3 S N 0.355 116.071 115.700 0.026 0.000 2.368 3 S HA -0.146 4.325 4.470 0.002 0.000 0.225 3 S C 1.714 176.345 174.600 0.051 0.000 1.030 3 S CA 0.697 58.912 58.200 0.025 0.000 0.999 3 S CB -0.413 62.797 63.200 0.017 0.000 0.844 3 S HN 0.396 nan 8.310 nan 0.000 0.459 4 Y N 2.589 122.872 120.300 -0.029 0.000 2.081 4 Y HA -0.268 4.283 4.550 0.001 0.000 0.280 4 Y C 2.662 178.551 175.900 -0.017 0.000 1.163 4 Y CA 2.066 60.153 58.100 -0.022 0.000 1.135 4 Y CB -1.124 37.322 38.460 -0.022 0.000 0.970 4 Y HN 0.193 nan 8.280 nan 0.000 0.498 5 T N 0.280 114.837 114.554 0.005 0.000 2.685 5 T HA -0.241 4.110 4.350 0.002 0.000 0.268 5 T C 1.409 176.044 174.700 -0.109 0.000 1.034 5 T CA 1.759 63.823 62.100 -0.059 0.000 1.149 5 T CB -0.431 68.442 68.868 0.008 0.000 0.860 5 T HN 0.400 nan 8.240 nan 0.000 0.449 6 D N 0.198 120.553 120.400 -0.076 0.000 2.084 6 D HA -0.041 4.600 4.640 0.002 0.000 0.196 6 D C 2.262 178.503 176.300 -0.098 0.000 0.985 6 D CA 0.693 54.652 54.000 -0.067 0.000 0.826 6 D CB -0.773 40.003 40.800 -0.040 0.000 0.978 6 D HN 0.204 nan 8.370 nan 0.000 0.456 7 V N 0.586 120.424 119.914 -0.127 0.000 2.427 7 V HA -0.198 3.923 4.120 0.002 0.000 0.248 7 V C 2.066 178.046 176.094 -0.189 0.000 1.051 7 V CA 2.179 64.399 62.300 -0.134 0.000 1.048 7 V CB -0.477 31.276 31.823 -0.117 0.000 0.666 7 V HN 0.173 nan 8.190 nan 0.000 0.456 8 T N -0.234 114.131 114.554 -0.315 0.000 2.777 8 T HA -0.126 4.225 4.350 0.002 0.000 0.266 8 T C 1.856 176.455 174.700 -0.170 0.000 1.040 8 T CA 1.742 63.653 62.100 -0.314 0.000 1.141 8 T CB -0.139 68.405 68.868 -0.540 0.000 0.868 8 T HN 0.364 nan 8.240 nan 0.000 0.444 9 V N 2.208 122.039 119.914 -0.139 0.000 2.307 9 V HA -0.164 3.957 4.120 0.002 0.000 0.245 9 V C 2.764 178.817 176.094 -0.067 0.000 1.045 9 V CA 2.044 64.293 62.300 -0.084 0.000 1.024 9 V CB -0.815 30.970 31.823 -0.064 0.000 0.651 9 V HN 0.593 nan 8.190 nan 0.000 0.449 10 S N 0.667 116.325 115.700 -0.069 0.000 2.382 10 S HA -0.214 4.257 4.470 0.002 0.000 0.228 10 S C 1.778 176.349 174.600 -0.049 0.000 1.027 10 S CA 1.566 59.735 58.200 -0.052 0.000 0.991 10 S CB -0.660 62.513 63.200 -0.047 0.000 0.823 10 S HN 0.562 nan 8.310 nan 0.000 0.469 11 N N 1.734 120.397 118.700 -0.061 0.000 2.223 11 N HA -0.045 4.696 4.740 0.002 0.000 0.185 11 N C 1.909 177.393 175.510 -0.042 0.000 1.016 11 N CA 1.345 54.364 53.050 -0.051 0.000 0.863 11 N CB -0.601 37.850 38.487 -0.060 0.000 0.983 11 N HN 0.586 nan 8.380 nan 0.000 0.429 12 S N -0.683 114.988 115.700 -0.048 0.000 2.395 12 S HA -0.046 4.425 4.470 0.002 0.000 0.225 12 S C 1.788 176.369 174.600 -0.031 0.000 1.027 12 S CA 1.401 59.578 58.200 -0.038 0.000 0.965 12 S CB -0.514 62.661 63.200 -0.041 0.000 0.812 12 S HN 0.286 nan 8.310 nan 0.000 0.482 13 T N 2.502 117.037 114.554 -0.032 0.000 2.684 13 T HA -0.086 4.265 4.350 0.002 0.000 0.267 13 T C 1.803 176.490 174.700 -0.022 0.000 1.036 13 T CA 1.604 63.688 62.100 -0.025 0.000 1.148 13 T CB -0.305 68.548 68.868 -0.025 0.000 0.863 13 T HN 0.493 nan 8.240 nan 0.000 0.436 14 K N 1.005 121.392 120.400 -0.023 0.000 2.002 14 K HA -0.098 4.223 4.320 0.002 0.000 0.209 14 K C 2.433 179.023 176.600 -0.016 0.000 1.048 14 K CA 1.203 57.479 56.287 -0.019 0.000 0.930 14 K CB -0.218 32.271 32.500 -0.020 0.000 0.714 14 K HN 0.226 nan 8.250 nan 0.000 0.438 15 K N 0.832 121.221 120.400 -0.017 0.000 2.052 15 K HA -0.258 4.063 4.320 0.002 0.000 0.215 15 K C 2.158 178.751 176.600 -0.012 0.000 1.053 15 K CA 1.808 58.087 56.287 -0.013 0.000 0.934 15 K CB -0.211 32.280 32.500 -0.014 0.000 0.717 15 K HN 0.202 nan 8.250 nan 0.000 0.450 16 A N 0.863 123.674 122.820 -0.016 0.000 1.877 16 A HA -0.144 4.177 4.320 0.002 0.000 0.216 16 A C 2.129 179.705 177.584 -0.014 0.000 1.186 16 A CA 1.654 53.681 52.037 -0.017 0.000 0.620 16 A CB -0.573 18.415 19.000 -0.021 0.000 0.822 16 A HN 0.363 nan 8.150 nan 0.000 0.443 17 I N -0.763 119.799 120.570 -0.013 0.000 2.127 17 I HA -0.299 3.872 4.170 0.002 0.000 0.241 17 I C 2.774 178.887 176.117 -0.006 0.000 1.075 17 I CA 1.418 62.712 61.300 -0.009 0.000 1.334 17 I CB -0.376 37.618 38.000 -0.010 0.000 1.040 17 I HN 0.292 nan 8.210 nan 0.000 0.405 18 R N 0.647 121.143 120.500 -0.007 0.000 2.113 18 R HA -0.236 4.105 4.340 0.002 0.000 0.244 18 R C 2.157 178.458 176.300 0.001 0.000 1.142 18 R CA 1.922 58.019 56.100 -0.006 0.000 0.953 18 R CB -0.537 29.760 30.300 -0.005 0.000 0.860 18 R HN 0.536 nan 8.270 nan 0.000 0.438 19 E N -0.119 120.085 120.200 0.007 0.000 2.107 19 E HA -0.070 4.281 4.350 0.002 0.000 0.191 19 E C 2.149 178.773 176.600 0.041 0.000 0.982 19 E CA 0.989 57.403 56.400 0.024 0.000 0.809 19 E CB 0.064 29.774 29.700 0.017 0.000 0.756 19 E HN 0.204 nan 8.360 nan 0.000 0.459 20 S N 1.266 116.978 115.700 0.020 0.000 2.355 20 S HA -0.107 4.364 4.470 0.002 0.000 0.222 20 S C 1.676 176.320 174.600 0.073 0.000 1.031 20 S CA 0.890 59.111 58.200 0.036 0.000 0.993 20 S CB -0.217 62.983 63.200 0.001 0.000 0.859 20 S HN 0.232 nan 8.310 nan 0.000 0.453 21 N N 1.520 120.237 118.700 0.029 0.000 2.104 21 N HA -0.143 4.598 4.740 0.002 0.000 0.190 21 N C 1.782 177.276 175.510 -0.026 0.000 1.024 21 N CA 1.071 54.125 53.050 0.006 0.000 0.853 21 N CB -0.579 37.902 38.487 -0.011 0.000 1.008 21 N HN 0.390 nan 8.380 nan 0.000 0.424 22 Q N -0.271 119.503 119.800 -0.042 0.000 2.096 22 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 22 Q C 1.921 177.798 176.000 -0.206 0.000 0.982 22 Q CA 1.320 57.027 55.803 -0.160 0.000 0.850 22 Q CB -0.393 28.285 28.738 -0.100 0.000 0.901 22 Q HN 0.538 nan 8.270 nan 0.000 0.422 23 Y N -0.116 120.132 120.300 -0.088 0.000 2.181 23 Y HA -0.191 4.360 4.550 0.001 0.000 0.288 23 Y C 2.134 178.041 175.900 0.011 0.000 1.146 23 Y CA 2.010 60.126 58.100 0.027 0.000 1.164 23 Y CB -0.391 38.094 38.460 0.041 0.000 0.982 23 Y HN 0.093 nan 8.280 nan 0.000 0.515 24 T N 0.207 114.829 114.554 0.113 0.000 2.788 24 T HA -0.162 4.189 4.350 0.002 0.000 0.268 24 T C 1.268 175.936 174.700 -0.052 0.000 1.044 24 T CA 1.628 63.746 62.100 0.031 0.000 1.139 24 T CB -0.332 68.570 68.868 0.056 0.000 0.867 24 T HN 0.363 nan 8.240 nan 0.000 0.454 25 D N 0.381 120.723 120.400 -0.096 0.000 2.144 25 D HA -0.058 4.583 4.640 0.002 0.000 0.199 25 D C 1.904 178.181 176.300 -0.038 0.000 0.984 25 D CA 1.068 55.005 54.000 -0.104 0.000 0.834 25 D CB -0.374 40.328 40.800 -0.164 0.000 0.955 25 D HN 0.602 nan 8.370 nan 0.000 0.465 26 H N -0.014 119.028 119.070 -0.047 0.000 2.319 26 H HA -0.037 4.520 4.556 0.002 0.000 0.299 26 H C 0.891 176.166 175.328 -0.089 0.000 1.092 26 H CA 0.616 56.624 56.048 -0.067 0.000 1.302 26 H CB 0.302 29.988 29.762 -0.126 0.000 1.373 26 H HN -0.086 nan 8.280 nan 0.000 0.497 30 Q N 0.752 120.634 119.800 0.137 0.000 2.137 30 Q HA 0.091 4.432 4.340 0.002 0.000 0.198 30 Q C 2.128 178.155 176.000 0.045 0.000 0.960 30 Q CA 1.001 56.838 55.803 0.057 0.000 0.847 30 Q CB 0.755 29.497 28.738 0.007 0.000 0.915 30 Q HN 0.305 nan 8.270 nan 0.000 0.448 31 L N 0.729 121.974 121.223 0.037 0.000 2.005 31 L HA -0.195 4.146 4.340 0.002 0.000 0.207 31 L C 2.144 179.029 176.870 0.025 0.000 1.072 31 L CA 1.348 56.201 54.840 0.022 0.000 0.744 31 L CB -0.220 41.847 42.059 0.013 0.000 0.895 31 L HN 0.233 nan 8.230 nan 0.000 0.433 32 E N -0.195 120.022 120.200 0.028 0.000 2.153 32 E HA -0.198 4.153 4.350 0.002 0.000 0.194 32 E C 1.825 178.448 176.600 0.039 0.000 0.988 32 E CA 0.954 57.366 56.400 0.020 0.000 0.811 32 E CB 0.006 29.702 29.700 -0.007 0.000 0.746 32 E HN 0.418 nan 8.360 nan 0.000 0.466 33 N N 0.363 119.108 118.700 0.075 0.000 2.331 33 N HA -0.104 4.637 4.740 0.002 0.000 0.180 33 N C 1.539 177.071 175.510 0.036 0.000 1.019 33 N CA 0.655 53.748 53.050 0.072 0.000 0.881 33 N CB -0.072 38.471 38.487 0.094 0.000 0.972 33 N HN 0.098 nan 8.380 nan 0.000 0.435 34 R N 0.191 120.707 120.500 0.028 0.000 2.073 34 R HA 0.011 4.352 4.340 0.002 0.000 0.229 34 R C 1.906 178.214 176.300 0.013 0.000 1.120 34 R CA 0.657 56.766 56.100 0.016 0.000 0.967 34 R CB -0.249 30.058 30.300 0.012 0.000 0.862 34 R HN 0.094 nan 8.270 nan 0.000 0.436 35 L N 1.298 122.529 121.223 0.013 0.000 2.141 35 L HA -0.119 4.222 4.340 0.002 0.000 0.209 35 L C 1.250 178.126 176.870 0.009 0.000 1.094 35 L CA 1.862 56.708 54.840 0.009 0.000 0.763 35 L CB -0.402 41.660 42.059 0.006 0.000 0.908 35 L HN 0.088 nan 8.230 nan 0.000 0.437 36 D N -0.093 120.315 120.400 0.013 0.000 2.123 36 D HA -0.205 4.436 4.640 0.002 0.000 0.196 36 D C 2.142 178.449 176.300 0.010 0.000 0.992 36 D CA 1.267 55.274 54.000 0.012 0.000 0.833 36 D CB 0.013 40.824 40.800 0.020 0.000 0.954 36 D HN 0.386 nan 8.370 nan 0.000 0.455 37 K N 0.016 120.422 120.400 0.011 0.000 2.057 37 K HA -0.018 4.303 4.320 0.002 0.000 0.206 37 K C 2.314 178.917 176.600 0.006 0.000 1.050 37 K CA 0.419 56.711 56.287 0.008 0.000 0.935 37 K CB -0.057 32.447 32.500 0.007 0.000 0.715 37 K HN 0.128 nan 8.250 nan 0.000 0.439 38 L N 1.035 122.261 121.223 0.005 0.000 2.017 38 L HA -0.208 4.133 4.340 0.002 0.000 0.208 38 L C 2.179 179.051 176.870 0.003 0.000 1.073 38 L CA 1.447 56.290 54.840 0.004 0.000 0.745 38 L CB -0.430 41.631 42.059 0.004 0.000 0.894 38 L HN 0.238 nan 8.230 nan 0.000 0.432 39 E N 0.110 120.312 120.200 0.004 0.000 2.110 39 E HA -0.211 4.140 4.350 0.002 0.000 0.193 39 E C 2.093 178.695 176.600 0.003 0.000 0.988 39 E CA 0.838 57.240 56.400 0.003 0.000 0.804 39 E CB -0.103 29.599 29.700 0.002 0.000 0.745 39 E HN 0.445 nan 8.360 nan 0.000 0.458 40 K N 0.897 121.299 120.400 0.004 0.000 2.057 40 K HA -0.102 4.219 4.320 0.002 0.000 0.207 40 K C 2.247 178.848 176.600 0.002 0.000 1.049 40 K CA 0.957 57.246 56.287 0.003 0.000 0.931 40 K CB -0.097 32.405 32.500 0.004 0.000 0.714 40 K HN 0.020 nan 8.250 nan 0.000 0.440 41 R N 0.510 121.011 120.500 0.002 0.000 2.090 41 R HA -0.073 4.268 4.340 0.002 0.000 0.228 41 R C 2.315 178.616 176.300 0.001 0.000 1.110 41 R CA 0.608 56.709 56.100 0.002 0.000 0.973 41 R CB -0.233 30.068 30.300 0.002 0.000 0.869 41 R HN 0.072 nan 8.270 nan 0.000 0.440 42 L N 0.964 122.188 121.223 0.002 0.000 2.046 42 L HA -0.132 4.209 4.340 0.002 0.000 0.208 42 L C 1.817 178.687 176.870 0.001 0.000 1.077 42 L CA 1.662 56.503 54.840 0.001 0.000 0.747 42 L CB -0.305 41.755 42.059 0.001 0.000 0.896 42 L HN 0.145 nan 8.230 nan 0.000 0.432 43 L N -0.796 120.427 121.223 0.001 0.000 2.017 43 L HA -0.244 4.097 4.340 0.002 0.000 0.208 43 L C 2.644 179.514 176.870 0.001 0.000 1.073 43 L CA 1.565 56.406 54.840 0.001 0.000 0.745 43 L CB -0.571 41.489 42.059 0.001 0.000 0.894 43 L HN 0.247 nan 8.230 nan 0.000 0.432 44 K N 0.184 120.585 120.400 0.001 0.000 2.020 44 K HA -0.254 4.067 4.320 0.002 0.000 0.212 44 K C 2.104 178.704 176.600 0.001 0.000 1.050 44 K CA 1.704 57.991 56.287 0.001 0.000 0.929 44 K CB -0.381 32.119 32.500 0.001 0.000 0.714 44 K HN 0.188 nan 8.250 nan 0.000 0.443 45 L N 1.510 122.734 121.223 0.001 0.000 1.990 45 L HA -0.171 4.170 4.340 0.002 0.000 0.213 45 L C 0.966 177.836 176.870 0.000 0.000 1.072 45 L CA 1.104 55.944 54.840 0.001 0.000 0.755 45 L CB -0.251 41.808 42.059 0.001 0.000 0.889 45 L HN 0.132 nan 8.230 nan 0.000 0.432 46 L N 0.000 121.223 121.223 0.001 0.000 2.949 46 L HA 0.000 4.341 4.340 0.002 0.000 0.249 46 L CA 0.000 54.840 54.840 0.000 0.000 0.813 46 L CB 0.000 42.059 42.059 0.000 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502