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 1l3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcDTINcERY NGQVcGGPGR GLcFcGKcRc HPGFEGSAcQ A 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 E HA 0.000 4.363 4.350 0.021 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.416 56.400 0.028 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 c N 0.610 119.231 118.600 0.035 0.000 2.527 2 c HA 0.224 4.809 4.570 0.024 0.000 0.280 2 c C -0.642 173.463 174.090 0.026 0.000 1.353 2 c CA 0.423 56.770 56.329 0.031 0.000 1.749 2 c CB 0.214 42.748 42.510 0.040 0.000 2.088 2 c HN 0.264 8.520 8.230 0.043 0.000 0.508 3 D N -2.036 118.380 120.400 0.028 0.000 2.626 3 D HA 0.162 4.813 4.640 0.018 0.000 0.278 3 D C -1.269 175.042 176.300 0.019 0.000 1.211 3 D CA -0.465 53.549 54.000 0.022 0.000 0.903 3 D CB 2.489 43.304 40.800 0.025 0.000 1.408 3 D HN -0.434 7.955 8.370 0.032 0.000 0.454 4 T N -0.975 113.589 114.554 0.016 0.000 4.309 4 T HA 0.225 4.583 4.350 0.012 0.000 0.242 4 T C -0.709 173.999 174.700 0.013 0.000 1.142 4 T CA 0.560 62.668 62.100 0.013 0.000 1.042 4 T CB -0.943 67.931 68.868 0.010 0.000 1.366 4 T HN 0.133 8.382 8.240 0.015 0.000 0.942 5 I N 2.743 123.322 120.570 0.015 0.000 3.066 5 I HA 0.135 4.311 4.170 0.010 0.000 0.307 5 I C -2.155 173.970 176.117 0.013 0.000 1.366 5 I CA -0.826 60.482 61.300 0.014 0.000 0.972 5 I CB 4.341 42.351 38.000 0.017 0.000 1.307 5 I HN -0.302 7.845 8.210 0.017 0.073 0.470 6 N N 0.756 119.461 118.700 0.007 0.000 2.484 6 N HA 0.135 4.878 4.740 0.005 0.000 0.269 6 N C -0.731 174.773 175.510 -0.009 0.000 1.237 6 N CA -0.508 52.543 53.050 0.001 0.000 0.838 6 N CB 2.334 40.822 38.487 0.001 0.000 1.593 6 N HN -0.078 8.305 8.380 0.006 0.000 0.485 7 c N 1.410 119.996 118.600 -0.024 0.000 2.012 7 c HA -0.258 4.276 4.570 -0.059 0.000 0.398 7 c C 0.500 174.575 174.090 -0.024 0.000 1.533 7 c CA 0.845 57.148 56.329 -0.043 0.000 1.483 7 c CB -1.589 40.885 42.510 -0.060 0.000 2.626 7 c HN 0.486 8.702 8.230 -0.024 0.000 0.572 8 E N 4.922 125.107 120.200 -0.025 0.000 2.081 8 E HA 0.105 4.456 4.350 0.003 0.000 0.281 8 E C -0.843 175.771 176.600 0.024 0.000 0.986 8 E CA -0.595 55.804 56.400 -0.002 0.000 0.796 8 E CB 0.921 30.618 29.700 -0.004 0.000 1.085 8 E HN 0.301 8.635 8.360 -0.044 0.000 0.398 9 R N 5.081 125.607 120.500 0.043 0.000 2.340 9 R HA -0.046 4.471 4.340 0.159 -0.082 0.300 9 R C -0.405 175.980 176.300 0.142 0.000 1.069 9 R CA -0.034 56.126 56.100 0.100 0.000 0.984 9 R CB 0.357 30.680 30.300 0.039 0.000 1.003 9 R HN 0.442 8.726 8.270 0.024 0.000 0.459 10 Y N 2.248 122.516 120.300 -0.054 0.000 2.476 10 Y HA -0.095 4.432 4.550 -0.039 0.000 0.283 10 Y C -0.992 174.884 175.900 -0.039 0.000 1.109 10 Y CA 0.270 58.341 58.100 -0.047 0.000 1.246 10 Y CB 0.306 38.731 38.460 -0.060 0.000 1.068 10 Y HN 0.244 8.966 8.280 0.738 0.000 0.552 11 N N -1.433 116.871 118.700 -0.660 0.000 2.796 11 N HA 0.020 4.558 4.740 -0.337 0.000 0.334 11 N C -0.144 175.148 175.510 -0.364 0.000 1.095 11 N CA 0.111 52.810 53.050 -0.584 0.000 1.617 11 N CB 0.853 38.825 38.487 -0.857 0.000 0.807 11 N HN -0.486 7.565 8.380 -0.549 0.000 1.462 12 G N -2.904 105.660 108.800 -0.393 0.000 3.274 12 G HA2 0.230 4.110 3.960 -0.134 0.000 0.250 12 G HA3 0.230 4.097 3.960 -0.155 0.000 0.250 12 G C -0.548 174.302 174.900 -0.084 0.000 1.024 12 G CA 0.327 45.320 45.100 -0.178 0.000 0.840 12 G HN 0.003 7.917 8.290 -0.627 0.000 0.522 13 Q N -0.769 119.016 119.800 -0.025 0.000 3.081 13 Q HA 0.300 4.668 4.340 0.047 0.000 0.219 13 Q C -1.498 174.576 176.000 0.125 0.000 1.169 13 Q CA -0.719 55.154 55.803 0.117 0.000 0.309 13 Q CB 1.403 30.304 28.738 0.270 0.000 5.821 13 Q HN -0.343 7.833 8.270 -0.157 0.000 0.320 14 V N -5.901 114.117 119.914 0.173 0.000 2.766 14 V HA 0.120 4.300 4.120 0.098 0.000 0.286 14 V C -1.284 174.784 176.094 -0.044 0.000 1.237 14 V CA -0.518 61.820 62.300 0.063 0.000 0.934 14 V CB 1.905 33.717 31.823 -0.019 0.000 1.068 14 V HN -0.316 8.012 8.190 0.229 0.000 0.451 15 c N 5.990 124.563 118.600 -0.046 0.000 4.614 15 c HA -0.229 4.332 4.570 -0.141 -0.075 0.300 15 c C 0.571 174.349 174.090 -0.520 0.000 1.301 15 c CA 0.564 56.768 56.329 -0.209 0.000 2.073 15 c CB -2.352 40.027 42.510 -0.218 0.000 1.219 15 c HN 0.825 9.009 8.230 0.073 0.090 0.772 16 G N -3.252 104.876 108.800 -1.120 0.000 2.305 16 G HA2 -0.395 0.304 3.960 -5.435 0.000 0.287 16 G HA3 -0.395 2.845 3.960 -1.335 -0.081 0.287 16 G C -0.676 173.505 174.900 -1.197 0.000 1.036 16 G CA 0.403 44.182 45.100 -2.203 0.000 0.887 16 G HN 0.113 8.000 8.290 -0.672 0.000 0.505 17 G N -2.612 105.778 108.800 -0.682 0.000 2.915 17 G HA2 -0.361 3.522 3.960 -0.128 0.000 0.686 17 G HA3 -0.361 3.462 3.960 -0.227 0.000 0.686 17 G C -1.399 173.308 174.900 -0.323 0.000 1.414 17 G CA -0.717 44.209 45.100 -0.290 0.000 1.053 17 G HN -0.255 7.708 8.290 -0.531 0.009 0.598 18 P HA -0.115 4.269 4.420 -0.240 -0.108 0.218 18 P C 1.356 178.558 177.300 -0.164 0.000 1.148 18 P CA 1.634 64.620 63.100 -0.189 0.000 0.822 18 P CB 0.385 32.022 31.700 -0.106 0.000 0.784 19 G N -2.128 106.590 108.800 -0.137 0.000 2.469 19 G HA2 -0.284 3.709 3.960 0.056 0.000 0.220 19 G HA3 -0.284 3.634 3.960 -0.069 0.000 0.220 19 G C 1.400 176.203 174.900 -0.162 0.000 1.136 19 G CA 1.650 46.712 45.100 -0.062 0.000 0.759 19 G HN 0.358 8.541 8.290 -0.136 0.026 0.562 20 R N -0.562 119.603 120.500 -0.559 0.000 2.123 20 R HA 0.028 3.607 4.340 -1.268 0.000 0.209 20 R C -0.891 174.744 176.300 -1.107 0.000 1.078 20 R CA 1.192 56.526 56.100 -1.277 0.000 1.028 20 R CB 1.894 31.160 30.300 -1.723 0.000 0.939 20 R HN -0.548 7.403 8.270 -0.507 0.015 0.463 21 G N -5.146 103.216 108.800 -0.730 0.000 2.753 21 G HA2 0.450 4.067 3.960 -0.570 0.000 0.297 21 G HA3 0.450 4.161 3.960 -0.414 0.000 0.297 21 G C -2.524 172.161 174.900 -0.360 0.000 1.430 21 G CA -0.138 44.657 45.100 -0.509 0.000 1.040 21 G HN -0.146 7.765 8.290 -0.632 0.000 0.530 22 L N 3.098 124.158 121.223 -0.272 0.000 2.309 22 L HA 0.437 4.552 4.340 -0.376 0.000 0.282 22 L C -0.872 175.683 176.870 -0.526 0.000 1.036 22 L CA -0.798 53.808 54.840 -0.390 0.000 0.806 22 L CB 3.699 45.550 42.059 -0.347 0.000 1.220 22 L HN -0.242 7.874 8.230 -0.189 0.000 0.429 23 c N 2.856 121.095 118.600 -0.601 0.000 2.539 23 c HA 0.146 4.650 4.570 -0.270 -0.097 0.392 23 c C -0.953 172.693 174.090 -0.739 0.000 1.269 23 c CA -1.266 54.791 56.329 -0.453 0.000 2.250 23 c CB -0.381 41.972 42.510 -0.262 0.000 2.584 23 c HN 0.193 8.096 8.230 -0.546 0.000 0.589 24 F N 2.279 122.224 119.950 -0.008 0.000 3.016 24 F HA 0.196 4.722 4.527 -0.001 0.000 0.324 24 F C -0.897 174.903 175.800 -0.000 0.000 1.196 24 F CA -1.254 56.745 58.000 -0.002 0.000 0.929 24 F CB 2.179 41.180 39.000 0.002 0.000 1.440 24 F HN 1.153 9.312 8.300 -0.006 0.138 0.505 25 c N 3.735 122.506 118.600 0.285 0.000 1.759 25 c HA -0.229 4.407 4.570 0.110 0.000 0.462 25 c C 0.266 174.415 174.090 0.099 0.000 1.412 25 c CA 2.102 58.512 56.329 0.135 0.000 1.599 25 c CB -2.148 40.410 42.510 0.081 0.000 2.952 25 c HN 0.252 8.706 8.230 0.373 0.000 0.615 26 G N 6.232 115.076 108.800 0.074 0.000 2.269 26 G HA2 -0.359 3.624 3.960 0.038 0.000 0.277 26 G HA3 -0.359 3.626 3.960 0.042 0.000 0.277 26 G C -0.585 174.347 174.900 0.054 0.000 1.008 26 G CA 1.093 46.223 45.100 0.050 0.000 0.774 26 G HN 0.452 8.784 8.290 0.071 0.000 0.511 27 K N -2.241 118.206 120.400 0.078 0.000 2.395 27 K HA 0.425 4.773 4.320 0.047 0.000 0.272 27 K C -2.013 174.628 176.600 0.069 0.000 0.984 27 K CA -1.409 54.923 56.287 0.075 0.000 0.816 27 K CB 3.736 36.292 32.500 0.093 0.000 1.504 27 K HN 0.403 8.518 8.250 0.103 0.196 0.375 28 c N 1.368 120.007 118.600 0.065 0.000 2.892 28 c HA 0.607 5.309 4.570 -0.033 -0.151 0.360 28 c C -0.660 173.471 174.090 0.067 0.000 1.054 28 c CA -0.299 56.037 56.329 0.012 0.000 1.326 28 c CB 0.735 43.210 42.510 -0.057 0.000 1.806 28 c HN 0.415 8.688 8.230 0.072 0.000 0.490 29 R N 6.212 126.821 120.500 0.182 0.000 2.429 29 R HA 0.286 4.714 4.340 0.147 0.000 0.302 29 R C -0.758 175.613 176.300 0.119 0.000 1.268 29 R CA -0.636 55.585 56.100 0.201 0.000 1.090 29 R CB -0.368 30.131 30.300 0.332 0.000 1.102 29 R HN 0.234 8.682 8.270 0.296 0.000 0.522 30 c N 3.328 121.960 118.600 0.054 0.000 2.325 30 c HA 0.160 4.590 4.570 -0.232 0.000 0.370 30 c C -0.027 174.158 174.090 0.159 0.000 1.217 30 c CA -2.098 54.211 56.329 -0.033 0.000 2.254 30 c CB 1.266 43.760 42.510 -0.026 0.000 2.282 30 c HN -0.077 8.192 8.230 0.065 0.000 0.564 31 H N -0.454 118.800 119.070 0.306 0.000 2.505 31 H HA 0.288 4.922 4.556 0.129 0.000 0.355 31 H C -1.688 173.685 175.328 0.074 0.000 1.179 31 H CA -2.890 53.289 56.048 0.217 0.000 1.343 31 H CB -0.586 29.343 29.762 0.278 0.000 1.501 31 H HN 0.175 8.356 8.280 -0.166 0.000 0.569 32 P HA -0.150 4.256 4.420 -0.023 0.000 0.264 32 P C -0.018 177.135 177.300 -0.246 0.000 1.229 32 P CA 1.006 64.075 63.100 -0.052 0.000 0.780 32 P CB -0.392 31.288 31.700 -0.034 0.000 0.808 33 G N 2.828 111.465 108.800 -0.272 0.000 2.157 33 G HA2 -0.251 3.575 3.960 -0.222 0.000 0.118 33 G HA3 -0.251 3.406 3.960 -0.505 0.000 0.118 33 G C -1.692 172.876 174.900 -0.554 0.000 1.032 33 G CA -0.275 44.582 45.100 -0.406 0.000 0.697 33 G HN 0.274 8.482 8.290 -0.137 0.000 0.495 34 F N -1.626 118.316 119.950 -0.013 0.000 2.588 34 F HA 0.275 4.761 4.527 -0.038 0.018 0.314 34 F C -1.545 174.229 175.800 -0.042 0.000 1.069 34 F CA -1.298 56.676 58.000 -0.044 0.000 0.931 34 F CB 2.603 41.548 39.000 -0.092 0.000 1.260 34 F HN -0.790 7.482 8.300 -0.047 0.000 0.465 35 E N -0.769 119.537 120.200 0.176 0.000 3.529 35 E HA 0.070 4.459 4.350 0.065 0.000 0.268 35 E C -0.188 176.436 176.600 0.041 0.000 1.217 35 E CA 0.049 56.496 56.400 0.078 0.000 1.787 35 E CB 2.197 31.933 29.700 0.060 0.000 2.123 35 E HN 0.004 8.483 8.360 0.212 0.008 0.855 36 G N -0.358 108.472 108.800 0.050 0.000 2.581 36 G HA2 -0.330 3.665 3.960 0.058 0.000 0.289 36 G HA3 -0.330 3.654 3.960 0.040 0.000 0.289 36 G C -0.244 174.680 174.900 0.041 0.000 1.303 36 G CA 0.753 45.881 45.100 0.047 0.000 0.931 36 G HN -0.262 8.067 8.290 0.064 0.000 0.555 37 S N 2.506 118.244 115.700 0.062 0.000 2.522 37 S HA -0.116 4.378 4.470 0.040 0.000 0.227 37 S C -0.564 174.056 174.600 0.034 0.000 0.986 37 S CA 1.275 59.508 58.200 0.055 0.000 0.929 37 S CB 0.530 63.778 63.200 0.079 0.000 0.769 37 S HN -0.084 8.562 8.310 0.098 -0.277 0.529 38 A N -2.049 120.772 122.820 0.002 0.000 1.714 38 A HA 0.093 4.396 4.320 -0.028 0.000 0.158 38 A C -2.157 175.374 177.584 -0.087 0.000 1.763 38 A CA 1.197 53.203 52.037 -0.051 0.000 1.419 38 A CB 0.869 19.816 19.000 -0.089 0.000 1.113 38 A HN -0.506 7.574 8.150 -0.000 0.071 0.895 39 c N -2.679 115.807 118.600 -0.190 0.000 3.364 39 c HA 0.360 4.998 4.570 -0.048 -0.097 0.298 39 c C -0.043 173.821 174.090 -0.376 0.000 2.497 39 c CA -1.720 54.492 56.329 -0.195 0.000 1.389 39 c CB -1.215 41.152 42.510 -0.237 0.000 2.592 39 c HN 0.075 8.137 8.230 -0.281 0.000 0.509 40 Q N -0.314 119.315 119.800 -0.286 0.000 2.349 40 Q HA -0.012 4.004 4.340 -0.539 0.000 0.209 40 Q C -0.667 175.325 176.000 -0.013 0.000 0.920 40 Q CA 1.490 57.112 55.803 -0.302 0.000 0.901 40 Q CB 0.583 29.191 28.738 -0.218 0.000 1.021 40 Q HN -0.273 7.894 8.270 -0.171 0.000 0.519 41 A N 0.000 122.873 122.820 0.088 0.000 0.000 41 A HA 0.000 4.412 4.320 0.153 0.000 0.000 41 A CA 0.000 52.127 52.037 0.149 0.000 0.000 41 A CB 0.000 19.054 19.000 0.090 0.000 0.000 41 A HN 0.000 8.175 8.150 0.047 0.003 0.000