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 1s5l_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.760 121.959 120.200 -0.002 0.000 2.451 2 E HA 0.283 4.633 4.350 0.001 0.000 0.194 2 E C -2.031 174.568 176.600 -0.002 0.000 1.027 2 E CA -0.382 56.017 56.400 -0.002 0.000 0.914 2 E CB -0.592 29.107 29.700 -0.002 0.000 1.054 2 E HN 0.410 nan 8.360 nan 0.000 0.461 3 P HA 0.222 nan 4.420 nan 0.000 0.294 3 P C -0.402 176.897 177.300 -0.002 0.000 1.294 3 P CA -0.468 62.631 63.100 -0.002 0.000 0.827 3 P CB 0.810 32.508 31.700 -0.002 0.000 0.992 4 N N 1.639 120.338 118.700 -0.002 0.000 2.275 4 N HA 0.168 4.908 4.740 0.001 0.000 0.236 4 N C -1.566 173.943 175.510 -0.002 0.000 1.154 4 N CA -0.932 52.116 53.050 -0.002 0.000 0.866 4 N CB -0.235 38.251 38.487 -0.002 0.000 1.093 4 N HN 0.129 nan 8.380 nan 0.000 0.515 5 P HA -0.027 nan 4.420 nan 0.000 0.231 5 P C -0.693 176.606 177.300 -0.003 0.000 1.168 5 P CA 0.622 63.721 63.100 -0.002 0.000 0.779 5 P CB 0.008 31.706 31.700 -0.002 0.000 0.844 6 N N -0.266 118.433 118.700 -0.003 0.000 2.430 6 N HA 0.390 5.130 4.740 0.001 0.000 0.292 6 N C -0.661 174.847 175.510 -0.003 0.000 1.051 6 N CA -0.978 52.070 53.050 -0.003 0.000 0.917 6 N CB 0.949 39.434 38.487 -0.003 0.000 1.164 6 N HN -0.316 nan 8.380 nan 0.000 0.484 7 R N 1.462 121.960 120.500 -0.004 0.000 2.205 7 R HA 0.117 4.458 4.340 0.001 0.000 0.342 7 R C -0.594 175.704 176.300 -0.004 0.000 1.058 7 R CA -0.317 55.781 56.100 -0.004 0.000 0.904 7 R CB 0.677 30.974 30.300 -0.004 0.000 1.089 7 R HN 0.664 nan 8.270 nan 0.000 0.471 8 Q N 3.227 123.024 119.800 -0.004 0.000 3.122 8 Q HA 0.272 4.612 4.340 0.001 0.000 0.360 8 Q C -1.819 174.178 176.000 -0.005 0.000 1.300 8 Q CA -1.087 54.714 55.803 -0.005 0.000 0.982 8 Q CB 0.289 29.025 28.738 -0.004 0.000 1.534 8 Q HN 0.330 nan 8.270 nan 0.000 0.474 9 P HA 0.298 nan 4.420 nan 0.000 0.304 9 P C -1.260 176.036 177.300 -0.008 0.000 1.621 9 P CA -0.530 62.566 63.100 -0.007 0.000 1.279 9 P CB 1.740 33.436 31.700 -0.007 0.000 1.142 10 V N 3.398 123.307 119.914 -0.008 0.000 2.370 10 V HA 0.549 4.669 4.120 0.001 0.000 0.283 10 V C 0.284 176.372 176.094 -0.011 0.000 1.023 10 V CA -0.328 61.967 62.300 -0.009 0.000 0.857 10 V CB 1.433 33.251 31.823 -0.008 0.000 0.985 10 V HN 0.715 nan 8.190 nan 0.000 0.443 11 E N 5.201 125.393 120.200 -0.012 0.000 2.314 11 E HA 0.749 5.100 4.350 0.001 0.000 0.272 11 E C -1.867 174.722 176.600 -0.019 0.000 0.884 11 E CA -1.008 55.382 56.400 -0.016 0.000 0.753 11 E CB 2.889 32.579 29.700 -0.017 0.000 1.213 11 E HN 0.443 nan 8.360 nan 0.000 0.432 12 L N 2.863 124.072 121.223 -0.023 0.000 2.431 12 L HA 0.471 4.811 4.340 0.001 0.000 0.266 12 L C -1.545 175.299 176.870 -0.043 0.000 0.978 12 L CA -0.350 54.473 54.840 -0.028 0.000 0.822 12 L CB 1.862 43.907 42.059 -0.024 0.000 1.310 12 L HN 0.768 nan 8.230 nan 0.000 0.409 13 N N 2.758 121.425 118.700 -0.055 0.000 2.502 13 N HA 0.413 5.153 4.740 0.001 0.000 0.280 13 N C 0.675 176.106 175.510 -0.132 0.000 1.223 13 N CA -0.700 52.302 53.050 -0.080 0.000 0.966 13 N CB 0.555 38.999 38.487 -0.072 0.000 1.203 13 N HN 0.626 nan 8.380 nan 0.000 0.565 14 R N -0.646 119.745 120.500 -0.182 0.000 2.133 14 R HA -0.194 4.147 4.340 0.001 0.000 0.245 14 R C 1.245 177.237 176.300 -0.513 0.000 1.137 14 R CA 2.789 58.683 56.100 -0.343 0.000 0.947 14 R CB -0.805 29.300 30.300 -0.326 0.000 0.865 14 R HN 0.774 nan 8.270 nan 0.000 0.437 15 T N -0.157 114.195 114.554 -0.336 0.000 2.684 15 T HA -0.126 4.224 4.350 0.001 0.000 0.267 15 T C 1.950 176.585 174.700 -0.108 0.000 1.036 15 T CA 1.721 63.686 62.100 -0.225 0.000 1.148 15 T CB -0.304 68.510 68.868 -0.092 0.000 0.863 15 T HN 0.263 nan 8.240 nan 0.000 0.436 16 S N 1.189 116.839 115.700 -0.083 0.000 2.419 16 S HA -0.057 4.413 4.470 0.001 0.000 0.235 16 S C 1.879 176.475 174.600 -0.006 0.000 1.019 16 S CA 0.625 58.807 58.200 -0.030 0.000 0.982 16 S CB -0.443 62.738 63.200 -0.031 0.000 0.789 16 S HN 0.233 nan 8.310 nan 0.000 0.490 17 L N 0.627 121.827 121.223 -0.040 0.000 2.044 17 L HA -0.006 4.335 4.340 0.001 0.000 0.205 17 L C 1.929 178.904 176.870 0.175 0.000 1.075 17 L CA 1.749 56.607 54.840 0.031 0.000 0.747 17 L CB -0.935 41.121 42.059 -0.006 0.000 0.903 17 L HN 0.202 nan 8.230 nan 0.000 0.435 18 Y N 0.124 120.423 120.300 -0.001 0.000 2.114 18 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 18 Y C 2.574 178.475 175.900 0.001 0.000 1.165 18 Y CA 1.423 59.523 58.100 -0.000 0.000 1.148 18 Y CB -1.161 37.299 38.460 0.001 0.000 0.972 18 Y HN 0.179 nan 8.280 nan 0.000 0.504 19 L N -1.297 120.034 121.223 0.180 0.000 2.141 19 L HA -0.105 4.235 4.340 0.001 0.000 0.209 19 L C 2.657 179.569 176.870 0.069 0.000 1.094 19 L CA 1.131 56.029 54.840 0.096 0.000 0.763 19 L CB -1.296 40.803 42.059 0.067 0.000 0.908 19 L HN 0.248 nan 8.230 nan 0.000 0.437 20 G N 0.683 109.524 108.800 0.069 0.000 2.459 20 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 20 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 20 G C 1.635 176.561 174.900 0.044 0.000 1.183 20 G CA 0.559 45.686 45.100 0.046 0.000 0.776 20 G HN 0.193 nan 8.290 nan 0.000 0.552 21 L N -0.283 120.976 121.223 0.060 0.000 2.056 21 L HA 0.004 4.345 4.340 0.001 0.000 0.207 21 L C 2.719 179.604 176.870 0.024 0.000 1.078 21 L CA 0.557 55.420 54.840 0.039 0.000 0.749 21 L CB -0.569 41.518 42.059 0.047 0.000 0.901 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 L N 0.217 121.457 121.223 0.029 0.000 2.129 22 L HA -0.241 4.099 4.340 0.001 0.000 0.212 22 L C 2.280 179.163 176.870 0.021 0.000 1.087 22 L CA 1.699 56.548 54.840 0.015 0.000 0.757 22 L CB -0.490 41.581 42.059 0.019 0.000 0.896 22 L HN 0.164 nan 8.230 nan 0.000 0.434 23 L N -1.004 120.235 121.223 0.027 0.000 2.068 23 L HA -0.069 4.272 4.340 0.001 0.000 0.204 23 L C 2.322 179.207 176.870 0.025 0.000 1.076 23 L CA 1.590 56.447 54.840 0.028 0.000 0.753 23 L CB -0.352 41.723 42.059 0.027 0.000 0.910 23 L HN 0.253 nan 8.230 nan 0.000 0.439 24 I N -0.639 119.940 120.570 0.015 0.000 2.226 24 I HA -0.324 3.846 4.170 0.001 0.000 0.245 24 I C 2.322 178.439 176.117 0.001 0.000 1.100 24 I CA 1.443 62.744 61.300 0.002 0.000 1.374 24 I CB -0.431 37.565 38.000 -0.007 0.000 1.057 24 I HN 0.279 nan 8.210 nan 0.000 0.413 25 L N -0.260 120.964 121.223 0.002 0.000 1.988 25 L HA -0.156 4.184 4.340 0.001 0.000 0.207 25 L C 2.687 179.566 176.870 0.015 0.000 1.071 25 L CA 1.011 55.850 54.840 -0.002 0.000 0.744 25 L CB -0.951 41.105 42.059 -0.006 0.000 0.893 25 L HN 0.058 nan 8.230 nan 0.000 0.433 26 V N 0.362 120.290 119.914 0.023 0.000 2.252 26 V HA -0.338 3.783 4.120 0.001 0.000 0.249 26 V C 2.571 178.706 176.094 0.068 0.000 1.056 26 V CA 2.012 64.334 62.300 0.037 0.000 1.022 26 V CB -0.478 31.366 31.823 0.035 0.000 0.641 26 V HN 0.286 nan 8.190 nan 0.000 0.445 27 L N 0.278 121.550 121.223 0.081 0.000 2.021 27 L HA -0.233 4.107 4.340 0.001 0.000 0.215 27 L C 2.468 179.453 176.870 0.191 0.000 1.074 27 L CA 2.578 57.507 54.840 0.148 0.000 0.760 27 L CB -0.933 41.185 42.059 0.098 0.000 0.889 27 L HN 0.294 nan 8.230 nan 0.000 0.433 28 A N -1.082 121.785 122.820 0.078 0.000 1.858 28 A HA -0.226 4.095 4.320 0.001 0.000 0.216 28 A C 2.217 179.834 177.584 0.056 0.000 1.190 28 A CA 1.901 53.949 52.037 0.019 0.000 0.617 28 A CB -1.077 17.890 19.000 -0.056 0.000 0.827 28 A HN 0.421 nan 8.150 nan 0.000 0.443 29 L N -0.691 120.561 121.223 0.048 0.000 1.957 29 L HA -0.262 4.078 4.340 0.001 0.000 0.228 29 L C 2.384 179.312 176.870 0.096 0.000 1.086 29 L CA 2.532 57.403 54.840 0.053 0.000 0.796 29 L CB -0.755 41.330 42.059 0.043 0.000 0.900 29 L HN 0.481 nan 8.230 nan 0.000 0.439 30 L N -1.235 120.051 121.223 0.105 0.000 1.987 30 L HA -0.352 3.988 4.340 0.001 0.000 0.230 30 L C 2.282 179.246 176.870 0.156 0.000 1.089 30 L CA 2.484 57.376 54.840 0.087 0.000 0.802 30 L CB -0.787 41.276 42.059 0.006 0.000 0.905 30 L HN 0.278 nan 8.230 nan 0.000 0.441 31 F N -0.551 119.545 119.950 0.242 0.000 2.250 31 F HA -0.242 4.285 4.527 0.001 0.000 0.301 31 F C 2.819 178.904 175.800 0.474 0.000 1.077 31 F CA 1.546 59.811 58.000 0.441 0.000 1.348 31 F CB -0.904 38.395 39.000 0.500 0.000 1.040 31 F HN 0.290 nan 8.300 nan 0.000 0.509 32 S N 0.217 116.088 115.700 0.284 0.000 2.393 32 S HA -0.339 4.131 4.470 0.001 0.000 0.235 32 S C 2.442 177.160 174.600 0.197 0.000 1.061 32 S CA 2.557 60.800 58.200 0.072 0.000 1.129 32 S CB -0.819 62.380 63.200 -0.001 0.000 1.011 32 S HN 0.535 nan 8.310 nan 0.000 0.436 33 S N 0.146 115.950 115.700 0.174 0.000 2.374 33 S HA -0.198 4.272 4.470 0.001 0.000 0.227 33 S C 1.670 176.290 174.600 0.033 0.000 1.037 33 S CA 1.826 60.063 58.200 0.062 0.000 1.024 33 S CB -1.181 61.911 63.200 -0.180 0.000 0.861 33 S HN 0.727 nan 8.310 nan 0.000 0.456 34 Y N 0.964 121.395 120.300 0.218 0.000 2.200 34 Y HA 0.093 4.643 4.550 0.000 0.000 0.290 34 Y C 2.197 178.212 175.900 0.191 0.000 1.137 34 Y CA 0.754 58.953 58.100 0.165 0.000 1.163 34 Y CB -0.814 37.698 38.460 0.087 0.000 0.988 34 Y HN 0.181 nan 8.280 nan 0.000 0.518 35 F N -1.391 118.702 119.950 0.239 0.000 2.075 35 F HA -0.181 4.347 4.527 0.000 0.000 0.297 35 F C 2.294 178.197 175.800 0.173 0.000 1.113 35 F CA 1.227 59.309 58.000 0.137 0.000 1.218 35 F CB -1.340 37.662 39.000 0.003 0.000 0.984 35 F HN -0.009 nan 8.300 nan 0.000 0.472 36 F N 0.163 120.281 119.950 0.280 0.000 2.046 36 F HA -0.270 4.257 4.527 0.000 0.000 0.297 36 F C 1.676 177.521 175.800 0.075 0.000 1.123 36 F CA 0.945 59.026 58.000 0.136 0.000 1.199 36 F CB -0.538 38.513 39.000 0.086 0.000 0.972 36 F HN 0.020 nan 8.300 nan 0.000 0.474 37 N N 0.000 118.853 118.700 0.255 0.000 1.763 37 N HA 0.000 4.740 4.740 0.001 0.000 0.220 37 N CA 0.000 53.111 53.050 0.101 0.000 0.885 37 N CB 0.000 38.498 38.487 0.018 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667