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 1oqd_1_M DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNASVT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.086 174.090 -0.006 0.000 1.270 1 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 1 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 2 S N -0.710 114.995 115.700 0.008 0.000 4.209 2 S HA 0.440 4.910 4.470 0.000 0.000 0.225 2 S C -1.175 173.441 174.600 0.026 0.000 1.128 2 S CA 0.323 58.537 58.200 0.023 0.000 1.240 2 S CB -0.440 62.772 63.200 0.019 0.000 1.892 2 S HN 2.060 nan 8.310 nan 0.000 0.639 3 Q N 1.780 121.599 119.800 0.032 0.000 2.443 3 Q HA -0.251 4.089 4.340 0.000 0.000 0.337 3 Q C -1.026 174.998 176.000 0.040 0.000 1.401 3 Q CA 1.184 57.011 55.803 0.039 0.000 0.943 3 Q CB -2.801 25.954 28.738 0.028 0.000 1.177 3 Q HN 0.722 nan 8.270 nan 0.000 0.394 4 N N -0.714 118.020 118.700 0.056 0.000 2.708 4 N HA -0.205 4.535 4.740 0.000 0.000 0.249 4 N C -0.410 175.015 175.510 -0.141 0.000 1.097 4 N CA 1.906 54.963 53.050 0.011 0.000 0.710 4 N CB -0.504 38.076 38.487 0.154 0.000 1.032 4 N HN 0.860 nan 8.380 nan 0.000 0.551 5 E N -1.085 119.098 120.200 -0.028 0.000 2.808 5 E HA 0.685 5.035 4.350 0.000 0.000 0.213 5 E C -0.434 176.258 176.600 0.153 0.000 0.784 5 E CA -0.832 55.574 56.400 0.011 0.000 1.154 5 E CB 1.011 30.705 29.700 -0.010 0.000 1.693 5 E HN 0.291 nan 8.360 nan 0.000 0.422 6 Y N -1.507 118.788 120.300 -0.007 0.000 2.573 6 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 6 Y C -1.948 174.021 175.900 0.115 0.000 1.170 6 Y CA -1.328 56.796 58.100 0.040 0.000 1.078 6 Y CB 0.551 39.008 38.460 -0.004 0.000 1.341 6 Y HN 0.377 nan 8.280 nan 0.000 0.459 7 F N 4.599 124.548 119.950 -0.002 0.000 2.390 7 F HA 0.334 4.861 4.527 0.000 0.000 0.361 7 F C 0.045 175.826 175.800 -0.031 0.000 1.124 7 F CA -0.758 57.187 58.000 -0.093 0.000 1.149 7 F CB 0.353 39.346 39.000 -0.013 0.000 1.160 7 F HN 0.682 nan 8.300 nan 0.000 0.501 8 D N 3.903 123.887 120.400 -0.694 0.000 2.338 8 D HA 0.037 4.678 4.640 0.000 0.000 0.255 8 D C 0.650 176.601 176.300 -0.582 0.000 1.237 8 D CA 0.291 54.031 54.000 -0.433 0.000 0.883 8 D CB 1.419 41.971 40.800 -0.414 0.000 1.087 8 D HN 0.583 nan 8.370 nan 0.000 0.485 9 S N 3.063 118.599 115.700 -0.274 0.000 2.481 9 S HA -0.115 4.355 4.470 0.000 0.000 0.231 9 S C 1.602 176.207 174.600 0.008 0.000 0.996 9 S CA -0.063 58.069 58.200 -0.113 0.000 0.942 9 S CB 0.134 63.349 63.200 0.026 0.000 0.768 9 S HN 0.519 nan 8.310 nan 0.000 0.520 10 L N 1.134 122.299 121.223 -0.096 0.000 2.131 10 L HA 0.215 4.555 4.340 0.000 0.000 0.206 10 L C 1.483 178.182 176.870 -0.284 0.000 1.087 10 L CA 1.683 56.440 54.840 -0.139 0.000 0.767 10 L CB -0.252 41.755 42.059 -0.085 0.000 0.917 10 L HN 0.266 nan 8.230 nan 0.000 0.441 11 L N -2.108 118.953 121.223 -0.269 0.000 2.616 11 L HA 0.167 4.507 4.340 0.000 0.000 0.229 11 L C 0.184 176.914 176.870 -0.234 0.000 1.110 11 L CA -0.062 54.614 54.840 -0.273 0.000 0.884 11 L CB -0.406 41.536 42.059 -0.195 0.000 1.115 11 L HN 0.323 nan 8.230 nan 0.000 0.481 12 H N -0.408 118.454 119.070 -0.348 0.000 2.770 12 H HA -0.119 4.437 4.556 0.000 0.000 0.309 12 H C 0.228 175.455 175.328 -0.168 0.000 1.206 12 H CA -0.083 55.771 56.048 -0.324 0.000 1.147 12 H CB -0.989 28.767 29.762 -0.010 0.000 1.422 12 H HN 0.577 nan 8.280 nan 0.000 0.420 13 A N -0.447 122.190 122.820 -0.305 0.000 2.567 13 A HA 0.645 4.965 4.320 0.000 0.000 0.289 13 A C -0.685 176.870 177.584 -0.049 0.000 1.177 13 A CA -0.237 51.808 52.037 0.014 0.000 0.694 13 A CB 1.426 20.403 19.000 -0.039 0.000 1.292 13 A HN 0.276 nan 8.150 nan 0.000 0.425 14 c N 1.412 120.033 118.600 0.034 0.000 2.295 14 c HA 0.700 5.270 4.570 0.000 0.000 0.331 14 c C -0.331 173.641 174.090 -0.197 0.000 1.280 14 c CA -0.487 55.813 56.329 -0.049 0.000 1.746 14 c CB -0.702 41.831 42.510 0.040 0.000 2.328 14 c HN 0.484 nan 8.230 nan 0.000 0.521 15 I N 4.328 124.646 120.570 -0.421 0.000 2.569 15 I HA 0.381 4.551 4.170 0.000 0.000 0.296 15 I C -2.397 173.623 176.117 -0.161 0.000 1.028 15 I CA -2.966 58.122 61.300 -0.352 0.000 1.082 15 I CB 1.536 39.226 38.000 -0.517 0.000 1.264 15 I HN 0.245 nan 8.210 nan 0.000 0.429 16 P HA 0.091 nan 4.420 nan 0.000 0.261 16 P C 0.872 178.178 177.300 0.011 0.000 1.203 16 P CA 0.077 63.161 63.100 -0.028 0.000 0.767 16 P CB 0.366 32.053 31.700 -0.021 0.000 0.785 17 c N 2.737 121.270 118.600 -0.112 0.000 2.391 17 c HA -0.257 4.313 4.570 0.000 0.000 0.276 17 c C 2.507 176.482 174.090 -0.193 0.000 1.191 17 c CA 1.180 57.372 56.329 -0.230 0.000 1.808 17 c CB -1.276 40.778 42.510 -0.761 0.000 2.095 17 c HN 0.685 nan 8.230 nan 0.000 0.478 18 Q N 0.139 119.829 119.800 -0.184 0.000 2.012 18 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 18 Q C 2.180 178.201 176.000 0.036 0.000 1.009 18 Q CA 1.916 57.730 55.803 0.018 0.000 0.866 18 Q CB -0.532 28.240 28.738 0.057 0.000 0.945 18 Q HN 0.665 nan 8.270 nan 0.000 0.414 19 L N 0.161 121.409 121.223 0.041 0.000 2.085 19 L HA -0.307 4.033 4.340 0.000 0.000 0.218 19 L C 2.657 179.546 176.870 0.031 0.000 1.080 19 L CA 1.392 56.263 54.840 0.051 0.000 0.776 19 L CB -0.637 41.471 42.059 0.082 0.000 0.891 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 R N -0.651 119.849 120.500 0.001 0.000 2.062 20 R HA -0.068 4.272 4.340 0.000 0.000 0.229 20 R C 2.333 178.613 176.300 -0.034 0.000 1.128 20 R CA 1.493 57.552 56.100 -0.069 0.000 0.960 20 R CB -1.368 28.788 30.300 -0.240 0.000 0.855 20 R HN 0.427 nan 8.270 nan 0.000 0.432 21 c N 1.167 119.767 118.600 0.001 0.000 2.375 21 c HA -0.197 4.373 4.570 0.000 0.000 0.274 21 c C 3.099 177.210 174.090 0.035 0.000 1.190 21 c CA 1.676 58.035 56.329 0.050 0.000 1.775 21 c CB -1.270 41.324 42.510 0.140 0.000 2.067 21 c HN 0.633 nan 8.230 nan 0.000 0.463 22 S N 1.456 117.177 115.700 0.034 0.000 2.368 22 S HA -0.113 4.357 4.470 0.000 0.000 0.225 22 S C 1.039 175.646 174.600 0.012 0.000 1.030 22 S CA 1.151 59.366 58.200 0.026 0.000 0.999 22 S CB -0.917 62.300 63.200 0.027 0.000 0.844 22 S HN 0.778 nan 8.310 nan 0.000 0.459 23 S N 2.009 117.712 115.700 0.004 0.000 2.510 23 S HA 0.216 4.686 4.470 0.000 0.000 0.279 23 S C 0.852 175.448 174.600 -0.007 0.000 1.284 23 S CA -0.553 57.645 58.200 -0.003 0.000 1.059 23 S CB 0.273 63.467 63.200 -0.009 0.000 0.901 23 S HN 0.446 nan 8.310 nan 0.000 0.491 24 N N 3.175 121.872 118.700 -0.005 0.000 2.310 24 N HA -0.154 4.586 4.740 0.000 0.000 0.193 24 N C -0.078 175.425 175.510 -0.011 0.000 1.001 24 N CA 1.457 54.503 53.050 -0.005 0.000 0.890 24 N CB -0.163 38.321 38.487 -0.004 0.000 0.972 24 N HN 0.751 nan 8.380 nan 0.000 0.445 25 T N 2.277 116.820 114.554 -0.019 0.000 3.350 25 T HA 0.308 4.658 4.350 0.000 0.000 0.246 25 T C -2.461 172.211 174.700 -0.046 0.000 1.284 25 T CA -1.061 61.023 62.100 -0.027 0.000 1.329 25 T CB 1.318 70.171 68.868 -0.025 0.000 1.033 25 T HN 0.143 nan 8.240 nan 0.000 0.632 26 P HA 0.167 nan 4.420 nan 0.000 0.266 26 P C -2.272 174.969 177.300 -0.098 0.000 1.193 26 P CA -0.830 62.222 63.100 -0.080 0.000 0.770 26 P CB -0.059 31.617 31.700 -0.039 0.000 0.836 27 P HA 0.165 nan 4.420 nan 0.000 0.275 27 P C 0.266 177.505 177.300 -0.101 0.000 1.266 27 P CA -0.616 62.383 63.100 -0.167 0.000 0.793 27 P CB 0.376 31.880 31.700 -0.327 0.000 1.074 28 L N 0.047 121.231 121.223 -0.065 0.000 2.176 28 L HA -0.054 4.286 4.340 0.000 0.000 0.196 28 L C 0.913 177.780 176.870 -0.005 0.000 1.098 28 L CA 0.518 55.346 54.840 -0.020 0.000 0.854 28 L CB -0.663 41.397 42.059 0.001 0.000 1.142 28 L HN 0.461 nan 8.230 nan 0.000 0.598 29 T N -0.321 114.247 114.554 0.023 0.000 2.461 29 T HA -0.205 4.145 4.350 0.000 0.000 0.206 29 T C 0.517 175.248 174.700 0.052 0.000 1.254 29 T CA 1.026 63.154 62.100 0.046 0.000 3.925 29 T CB -1.175 67.725 68.868 0.053 0.000 0.561 29 T HN 0.679 nan 8.240 nan 0.000 0.200 30 c N 1.943 120.577 118.600 0.057 0.000 5.680 30 c HA 0.081 4.651 4.570 0.000 0.000 0.321 30 c C 1.900 176.069 174.090 0.132 0.000 1.224 30 c CA 0.217 56.578 56.329 0.053 0.000 2.161 30 c CB -0.848 41.611 42.510 -0.085 0.000 2.006 30 c HN 0.919 nan 8.230 nan 0.000 0.455 31 Q N 1.358 121.201 119.800 0.072 0.000 2.016 31 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 31 Q C 2.012 178.061 176.000 0.082 0.000 0.978 31 Q CA 1.739 57.580 55.803 0.063 0.000 0.833 31 Q CB -0.075 28.676 28.738 0.021 0.000 0.895 31 Q HN 0.669 nan 8.270 nan 0.000 0.427 32 R N -0.534 120.009 120.500 0.073 0.000 2.115 32 R HA -0.156 4.184 4.340 0.000 0.000 0.230 32 R C 2.274 178.602 176.300 0.047 0.000 1.111 32 R CA 1.364 57.492 56.100 0.046 0.000 0.976 32 R CB -0.561 29.763 30.300 0.040 0.000 0.870 32 R HN 0.439 nan 8.270 nan 0.000 0.445 33 Y N 1.027 121.330 120.300 0.004 0.000 2.070 33 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 33 Y C 2.079 177.982 175.900 0.006 0.000 1.148 33 Y CA 1.422 59.529 58.100 0.010 0.000 1.125 33 Y CB -0.567 37.904 38.460 0.019 0.000 0.975 33 Y HN -0.024 nan 8.280 nan 0.000 0.492 34 c N 1.579 120.309 118.600 0.217 0.000 2.402 34 c HA -0.153 4.417 4.570 0.000 0.000 0.301 34 c C 2.397 176.454 174.090 -0.055 0.000 1.455 34 c CA 1.301 57.700 56.329 0.116 0.000 1.787 34 c CB -2.149 40.471 42.510 0.183 0.000 1.726 34 c HN 0.680 nan 8.230 nan 0.000 0.565 35 N N 1.375 120.026 118.700 -0.082 0.000 2.176 35 N HA 0.009 4.750 4.740 0.000 0.000 0.187 35 N C 1.874 177.312 175.510 -0.121 0.000 1.043 35 N CA 1.806 54.811 53.050 -0.074 0.000 0.851 35 N CB -0.499 37.962 38.487 -0.042 0.000 1.018 35 N HN 0.316 nan 8.380 nan 0.000 0.436 36 A N 0.137 122.857 122.820 -0.166 0.000 2.024 36 A HA -0.134 4.186 4.320 0.000 0.000 0.220 36 A C 2.235 179.688 177.584 -0.218 0.000 1.164 36 A CA 2.193 54.128 52.037 -0.169 0.000 0.643 36 A CB -1.065 17.833 19.000 -0.169 0.000 0.806 36 A HN 0.559 nan 8.150 nan 0.000 0.451 37 S N -0.990 114.498 115.700 -0.354 0.000 2.399 37 S HA -0.026 4.444 4.470 0.000 0.000 0.231 37 S C 0.806 175.326 174.600 -0.134 0.000 1.022 37 S CA 1.371 59.381 58.200 -0.316 0.000 0.983 37 S CB -0.326 62.610 63.200 -0.440 0.000 0.803 37 S HN 0.429 nan 8.310 nan 0.000 0.480 38 V N 1.786 121.638 119.914 -0.104 0.000 2.778 38 V HA 0.409 4.530 4.120 0.000 0.000 0.356 38 V C -0.233 175.834 176.094 -0.046 0.000 1.283 38 V CA -0.217 62.051 62.300 -0.053 0.000 1.247 38 V CB -0.101 31.705 31.823 -0.028 0.000 1.408 38 V HN 0.494 nan 8.190 nan 0.000 0.620 39 T N 0.000 114.521 114.554 -0.055 0.000 3.816 39 T HA 0.000 4.350 4.350 0.000 0.000 0.228 39 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 39 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658