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 1lpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 0.000 174.095 174.090 0.008 0.000 1.270 1 c CA 0.000 56.332 56.329 0.004 0.000 1.963 1 c CB 0.000 42.519 42.510 0.015 0.000 2.134 2 S N 0.696 116.397 115.700 0.002 0.000 2.489 2 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 2 S C 0.336 174.938 174.600 0.002 0.000 0.995 2 S CA 0.590 58.792 58.200 0.004 0.000 0.934 2 S CB -0.089 63.111 63.200 0.001 0.000 0.771 2 S HN 0.450 nan 8.310 nan 0.000 0.522 3 L N 2.882 124.104 121.223 -0.000 0.000 2.302 3 L HA 0.334 4.674 4.340 -0.000 0.000 0.285 3 L C -0.297 176.573 176.870 0.000 0.000 1.090 3 L CA 0.097 54.937 54.840 -0.001 0.000 0.866 3 L CB -0.341 41.717 42.059 -0.003 0.000 1.244 3 L HN 0.001 nan 8.230 nan 0.000 0.435 4 D N 3.358 123.758 120.400 0.001 0.000 2.689 4 D HA -0.298 4.341 4.640 -0.000 0.000 0.237 4 D C 0.771 177.072 176.300 0.003 0.000 1.148 4 D CA 1.303 55.304 54.000 0.001 0.000 0.656 4 D CB -1.015 39.785 40.800 -0.001 0.000 1.050 4 D HN 0.894 nan 8.370 nan 0.000 0.426 5 N N -0.844 117.860 118.700 0.007 0.000 2.681 5 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 5 N C 1.001 176.518 175.510 0.012 0.000 1.133 5 N CA 2.442 55.500 53.050 0.014 0.000 0.732 5 N CB -1.203 37.292 38.487 0.013 0.000 1.107 5 N HN 1.185 nan 8.380 nan 0.000 0.559 6 G N -0.387 108.416 108.800 0.006 0.000 2.168 6 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 6 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 6 G C 0.434 175.334 174.900 0.000 0.000 0.997 6 G CA 1.003 46.104 45.100 0.002 0.000 0.708 6 G HN 0.999 nan 8.290 nan 0.000 0.520 7 D N -2.810 117.589 120.400 -0.002 0.000 3.099 7 D HA -0.189 4.451 4.640 -0.000 0.000 0.213 7 D C 0.775 177.069 176.300 -0.009 0.000 1.121 7 D CA 1.238 55.235 54.000 -0.005 0.000 0.951 7 D CB -1.688 39.109 40.800 -0.005 0.000 1.102 7 D HN 0.833 nan 8.370 nan 0.000 0.423 8 c N -0.107 118.489 118.600 -0.008 0.000 2.459 8 c HA 0.337 4.907 4.570 -0.000 0.000 0.374 8 c C 1.895 175.961 174.090 -0.041 0.000 1.241 8 c CA -0.760 55.558 56.329 -0.018 0.000 2.352 8 c CB 1.148 43.657 42.510 -0.001 0.000 2.490 8 c HN 0.227 nan 8.230 nan 0.000 0.583 9 D N -0.457 119.899 120.400 -0.074 0.000 2.137 9 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 9 D C 1.510 177.718 176.300 -0.153 0.000 0.970 9 D CA 1.449 55.386 54.000 -0.105 0.000 0.837 9 D CB 0.322 41.043 40.800 -0.131 0.000 0.981 9 D HN 0.695 nan 8.370 nan 0.000 0.475 10 Q N -1.278 118.398 119.800 -0.207 0.000 3.065 10 Q HA 0.257 4.596 4.340 -0.000 0.000 0.208 10 Q C -0.426 175.517 176.000 -0.095 0.000 1.163 10 Q CA -0.756 54.870 55.803 -0.296 0.000 0.338 10 Q CB 0.168 28.482 28.738 -0.707 0.000 5.725 10 Q HN -0.044 nan 8.270 nan 0.000 0.301 11 F N 1.233 121.157 119.950 -0.044 0.000 2.578 11 F HA 0.164 4.691 4.527 -0.000 0.000 0.376 11 F C 0.266 176.073 175.800 0.011 0.000 1.085 11 F CA -1.063 56.929 58.000 -0.013 0.000 1.260 11 F CB 0.115 39.109 39.000 -0.010 0.000 1.095 11 F HN 0.223 nan 8.300 nan 0.000 0.573 12 c N 4.643 123.378 118.600 0.226 0.000 2.441 12 c HA 0.747 5.316 4.570 -0.000 0.000 0.318 12 c C -0.954 173.243 174.090 0.178 0.000 1.222 12 c CA -0.379 56.040 56.329 0.150 0.000 1.474 12 c CB 0.350 42.911 42.510 0.085 0.000 2.125 12 c HN 0.993 nan 8.230 nan 0.000 0.479 13 H N 2.218 121.316 119.070 0.046 0.000 2.954 13 H HA 0.531 5.087 4.556 -0.000 0.000 0.361 13 H C -1.214 174.125 175.328 0.019 0.000 1.122 13 H CA -0.219 55.844 56.048 0.026 0.000 1.217 13 H CB 1.184 30.959 29.762 0.021 0.000 1.776 13 H HN 0.681 nan 8.280 nan 0.000 0.533 14 E N 3.099 122.986 120.200 -0.521 0.000 2.089 14 E HA 0.166 4.516 4.350 -0.000 0.000 0.284 14 E C -0.766 175.395 176.600 -0.731 0.000 1.023 14 E CA -0.631 55.494 56.400 -0.458 0.000 0.819 14 E CB 1.069 30.652 29.700 -0.195 0.000 1.076 14 E HN 0.507 nan 8.360 nan 0.000 0.396 15 E N 4.377 124.237 120.200 -0.567 0.000 2.114 15 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 15 E C -0.546 175.994 176.600 -0.099 0.000 0.896 15 E CA -0.651 55.584 56.400 -0.276 0.000 0.750 15 E CB 0.595 30.279 29.700 -0.028 0.000 1.121 15 E HN 0.206 nan 8.360 nan 0.000 0.413 16 Q N 3.604 123.373 119.800 -0.051 0.000 2.435 16 Q HA -0.314 4.026 4.340 -0.000 0.000 0.312 16 Q C -0.597 175.380 176.000 -0.039 0.000 1.333 16 Q CA 1.281 57.069 55.803 -0.025 0.000 0.883 16 Q CB -1.496 27.239 28.738 -0.005 0.000 1.170 16 Q HN 1.006 nan 8.270 nan 0.000 0.443 17 N N -0.702 117.963 118.700 -0.059 0.000 5.488 17 N HA -0.224 4.516 4.740 -0.000 0.000 0.373 17 N C -0.806 174.665 175.510 -0.064 0.000 1.258 17 N CA 1.418 54.435 53.050 -0.055 0.000 2.561 17 N CB -0.465 38.003 38.487 -0.032 0.000 0.565 17 N HN 0.749 nan 8.380 nan 0.000 0.714 18 S N -0.986 114.680 115.700 -0.057 0.000 3.161 18 S HA -0.125 4.344 4.470 -0.000 0.000 0.856 18 S C -0.459 174.096 174.600 -0.075 0.000 1.047 18 S CA 0.111 58.281 58.200 -0.050 0.000 1.225 18 S CB -0.439 62.740 63.200 -0.035 0.000 0.864 18 S HN 0.782 nan 8.310 nan 0.000 0.251 19 V N 4.961 124.845 119.914 -0.051 0.000 2.732 19 V HA 0.634 4.753 4.120 -0.000 0.000 0.297 19 V C 0.365 176.445 176.094 -0.024 0.000 1.060 19 V CA -0.163 62.108 62.300 -0.048 0.000 1.038 19 V CB 1.654 33.465 31.823 -0.020 0.000 1.003 19 V HN 0.794 nan 8.190 nan 0.000 0.481 20 V N 3.347 123.260 119.914 -0.002 0.000 2.488 20 V HA 0.326 4.445 4.120 -0.000 0.000 0.293 20 V C -0.259 175.897 176.094 0.102 0.000 1.027 20 V CA -0.561 61.776 62.300 0.061 0.000 0.862 20 V CB 1.471 33.367 31.823 0.121 0.000 1.008 20 V HN 1.005 nan 8.190 nan 0.000 0.428 21 c N 3.530 122.175 118.600 0.075 0.000 2.382 21 c HA 0.934 5.504 4.570 -0.000 0.000 0.363 21 c C 0.827 174.968 174.090 0.085 0.000 1.213 21 c CA -0.338 56.036 56.329 0.076 0.000 2.363 21 c CB 1.055 43.581 42.510 0.027 0.000 2.397 21 c HN 1.025 nan 8.230 nan 0.000 0.573 22 S N -0.202 115.555 115.700 0.095 0.000 2.705 22 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 22 S C -1.185 173.361 174.600 -0.091 0.000 1.174 22 S CA -0.650 57.608 58.200 0.096 0.000 0.823 22 S CB 0.783 64.121 63.200 0.229 0.000 1.162 22 S HN 0.852 nan 8.310 nan 0.000 0.487 23 c N 0.691 119.220 118.600 -0.117 0.000 2.994 23 c HA 0.960 5.530 4.570 -0.000 0.000 0.304 23 c C 0.927 174.868 174.090 -0.248 0.000 1.273 23 c CA -0.557 55.525 56.329 -0.412 0.000 1.537 23 c CB 1.022 43.418 42.510 -0.190 0.000 2.001 23 c HN 1.244 nan 8.230 nan 0.000 0.471 24 A N 1.067 123.644 122.820 -0.405 0.000 2.386 24 A HA 0.494 4.814 4.320 -0.000 0.000 0.246 24 A C 0.321 178.028 177.584 0.205 0.000 1.089 24 A CA -0.028 52.049 52.037 0.066 0.000 0.790 24 A CB 0.119 19.142 19.000 0.038 0.000 1.042 24 A HN 0.890 nan 8.150 nan 0.000 0.497 25 R N -0.601 120.024 120.500 0.209 0.000 2.585 25 R HA 0.339 4.679 4.340 -0.000 0.000 0.275 25 R C 1.281 177.687 176.300 0.176 0.000 1.018 25 R CA 1.677 57.874 56.100 0.162 0.000 1.072 25 R CB 0.072 30.444 30.300 0.119 0.000 0.953 25 R HN 1.534 nan 8.270 nan 0.000 0.419 26 G N 1.540 110.399 108.800 0.099 0.000 2.179 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 26 G C -0.734 174.056 174.900 -0.183 0.000 0.990 26 G CA -0.370 44.713 45.100 -0.029 0.000 0.646 26 G HN 0.531 nan 8.290 nan 0.000 0.517 27 Y N 0.453 120.743 120.300 -0.017 0.000 2.570 27 Y HA 0.701 5.250 4.550 -0.001 0.000 0.345 27 Y C 0.563 176.447 175.900 -0.027 0.000 1.014 27 Y CA -0.092 57.987 58.100 -0.035 0.000 1.063 27 Y CB 2.333 40.750 38.460 -0.071 0.000 1.272 27 Y HN 0.372 nan 8.280 nan 0.000 0.477 28 T N -0.347 114.288 114.554 0.135 0.000 2.893 28 T HA 0.486 4.835 4.350 -0.000 0.000 0.293 28 T C -1.265 173.473 174.700 0.064 0.000 1.027 28 T CA -0.857 61.287 62.100 0.074 0.000 0.988 28 T CB 1.394 70.284 68.868 0.036 0.000 1.043 28 T HN 0.448 nan 8.240 nan 0.000 0.461 29 L N 3.368 124.616 121.223 0.042 0.000 2.534 29 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 29 L C 0.964 177.847 176.870 0.022 0.000 1.178 29 L CA 0.390 55.245 54.840 0.025 0.000 0.907 29 L CB -0.539 41.534 42.059 0.022 0.000 1.164 29 L HN 1.059 nan 8.230 nan 0.000 0.482 30 A N 3.701 126.532 122.820 0.018 0.000 2.387 30 A HA -0.009 4.311 4.320 -0.000 0.000 0.251 30 A C 1.124 178.714 177.584 0.011 0.000 1.113 30 A CA 0.450 52.496 52.037 0.014 0.000 0.794 30 A CB -0.100 18.907 19.000 0.010 0.000 1.069 30 A HN 0.888 nan 8.150 nan 0.000 0.506 31 D N -0.657 119.748 120.400 0.008 0.000 2.263 31 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 31 D C 1.334 177.637 176.300 0.006 0.000 0.971 31 D CA 1.679 55.683 54.000 0.007 0.000 0.867 31 D CB -0.114 40.689 40.800 0.005 0.000 0.929 31 D HN 0.669 nan 8.370 nan 0.000 0.492 32 N N -0.507 118.196 118.700 0.005 0.000 2.521 32 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 32 N C 1.410 176.923 175.510 0.005 0.000 1.146 32 N CA 0.917 53.969 53.050 0.003 0.000 0.893 32 N CB -0.334 38.154 38.487 0.001 0.000 0.975 32 N HN 0.105 nan 8.380 nan 0.000 0.451 33 G N -0.314 108.490 108.800 0.007 0.000 2.179 33 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 33 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 33 G C 0.666 175.570 174.900 0.007 0.000 1.010 33 G CA 1.052 46.158 45.100 0.011 0.000 0.736 33 G HN 0.556 nan 8.290 nan 0.000 0.513 34 K N -0.948 119.452 120.400 -0.000 0.000 2.585 34 K HA 0.539 4.859 4.320 -0.000 0.000 0.198 34 K C 1.394 177.980 176.600 -0.024 0.000 1.403 34 K CA 0.334 56.616 56.287 -0.009 0.000 1.021 34 K CB 0.461 32.956 32.500 -0.007 0.000 1.558 34 K HN 0.553 nan 8.250 nan 0.000 0.524 35 A N 1.178 123.988 122.820 -0.017 0.000 2.351 35 A HA 0.360 4.679 4.320 -0.000 0.000 0.257 35 A C -0.274 177.300 177.584 -0.017 0.000 1.087 35 A CA -0.164 51.861 52.037 -0.021 0.000 0.798 35 A CB 0.230 19.227 19.000 -0.005 0.000 1.033 35 A HN 0.405 nan 8.150 nan 0.000 0.488 36 c N 2.789 121.377 118.600 -0.020 0.000 2.319 36 c HA 0.539 5.109 4.570 -0.000 0.000 0.323 36 c C -0.202 173.999 174.090 0.185 0.000 1.277 36 c CA -0.645 55.702 56.329 0.030 0.000 1.517 36 c CB -0.298 42.112 42.510 -0.166 0.000 2.206 36 c HN 0.578 nan 8.230 nan 0.000 0.486 37 I N 4.600 125.280 120.570 0.183 0.000 2.354 37 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 37 I C -2.324 173.807 176.117 0.024 0.000 0.989 37 I CA -2.793 58.575 61.300 0.113 0.000 1.188 37 I CB 0.992 39.013 38.000 0.035 0.000 1.342 37 I HN 0.233 nan 8.210 nan 0.000 0.457 38 P HA 0.144 nan 4.420 nan 0.000 0.268 38 P C 0.698 177.842 177.300 -0.260 0.000 1.205 38 P CA 0.172 62.988 63.100 -0.473 0.000 0.771 38 P CB 0.861 32.330 31.700 -0.384 0.000 0.858 39 T N 0.693 115.087 114.554 -0.268 0.000 3.035 39 T HA 0.186 4.536 4.350 -0.000 0.000 0.259 39 T C 0.880 175.509 174.700 -0.118 0.000 1.078 39 T CA 1.075 63.090 62.100 -0.141 0.000 1.132 39 T CB -0.093 68.716 68.868 -0.097 0.000 0.900 39 T HN 0.589 nan 8.240 nan 0.000 0.480 40 G N 0.443 109.157 108.800 -0.144 0.000 3.105 40 G HA2 0.503 4.463 3.960 -0.000 0.000 0.277 40 G HA3 0.503 4.463 3.960 -0.000 0.000 0.277 40 G C -2.097 172.722 174.900 -0.136 0.000 1.375 40 G CA -0.912 44.127 45.100 -0.101 0.000 0.962 40 G HN -0.124 nan 8.290 nan 0.000 0.541 41 P HA 0.047 nan 4.420 nan 0.000 0.219 41 P C -0.428 176.566 177.300 -0.511 0.000 1.150 41 P CA 1.039 63.971 63.100 -0.280 0.000 0.814 41 P CB 0.081 31.671 31.700 -0.183 0.000 0.787 42 Y N -0.125 120.141 120.300 -0.057 0.000 2.562 42 Y HA 0.283 4.833 4.550 -0.000 0.000 0.363 42 Y C -1.884 173.979 175.900 -0.061 0.000 0.991 42 Y CA -2.631 55.442 58.100 -0.045 0.000 1.121 42 Y CB -0.131 38.314 38.460 -0.024 0.000 1.159 42 Y HN 0.013 nan 8.280 nan 0.000 0.651 43 P HA 0.049 nan 4.420 nan 0.000 0.269 43 P C 0.243 177.577 177.300 0.056 0.000 1.215 43 P CA -0.218 62.804 63.100 -0.131 0.000 0.780 43 P CB 0.958 32.402 31.700 -0.428 0.000 0.898 44 C N -0.748 118.633 119.300 0.136 0.000 2.689 44 C HA 0.566 5.026 4.460 -0.000 0.000 0.409 44 C C 1.653 176.773 174.990 0.218 0.000 1.293 44 C CA 0.458 59.586 59.018 0.183 0.000 2.136 44 C CB -0.806 27.045 27.740 0.185 0.000 2.719 44 C HN 1.022 nan 8.230 nan 0.000 0.644 45 G N 1.675 110.559 108.800 0.139 0.000 2.168 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G C -0.111 174.850 174.900 0.102 0.000 0.977 45 G CA 0.533 45.697 45.100 0.106 0.000 0.659 45 G HN 0.853 nan 8.290 nan 0.000 0.533 46 K N 0.987 121.459 120.400 0.119 0.000 2.240 46 K HA 0.390 4.710 4.320 -0.000 0.000 0.271 46 K C 0.663 177.314 176.600 0.085 0.000 1.018 46 K CA -0.435 55.910 56.287 0.096 0.000 0.874 46 K CB 1.257 33.812 32.500 0.092 0.000 1.098 46 K HN 0.520 nan 8.250 nan 0.000 0.458 47 Q N 1.036 120.875 119.800 0.064 0.000 2.337 47 Q HA 0.030 4.370 4.340 -0.000 0.000 0.270 47 Q C 0.035 176.078 176.000 0.072 0.000 1.002 47 Q CA 0.306 56.145 55.803 0.061 0.000 0.888 47 Q CB 0.352 29.116 28.738 0.043 0.000 1.222 47 Q HN 0.527 nan 8.270 nan 0.000 0.400 48 T N 0.410 115.021 114.554 0.094 0.000 2.751 48 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 48 T C 0.722 175.471 174.700 0.080 0.000 0.919 48 T CA -0.480 61.696 62.100 0.128 0.000 1.136 48 T CB 0.229 69.220 68.868 0.205 0.000 0.875 48 T HN 0.420 nan 8.240 nan 0.000 0.532 49 L N 1.652 122.906 121.223 0.052 0.000 2.375 49 L HA 0.324 4.664 4.340 -0.000 0.000 0.215 49 L C 1.146 178.035 176.870 0.032 0.000 1.108 49 L CA 0.446 55.303 54.840 0.029 0.000 0.830 49 L CB -0.787 41.276 42.059 0.005 0.000 0.959 49 L HN 0.897 nan 8.230 nan 0.000 0.457 50 E N 0.000 120.229 120.200 0.049 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.434 56.400 0.056 0.000 0.000 50 E CB 0.000 29.709 29.700 0.015 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000