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 2nlg_1_C DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TEIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.850 40.800 0.083 0.000 0.688 2 H N -0.503 118.567 119.070 -0.001 0.000 2.352 2 H HA -0.193 4.361 4.556 -0.004 0.000 0.299 2 H C 1.294 176.658 175.328 0.060 0.000 1.097 2 H CA 2.097 58.145 56.048 0.001 0.000 1.311 2 H CB -0.068 29.764 29.762 0.118 0.000 1.377 2 H HN 0.501 nan 8.280 nan 0.000 0.504 3 Y N 2.020 122.326 120.300 0.011 0.000 2.097 3 Y HA -0.262 4.286 4.550 -0.003 0.000 0.282 3 Y C 2.384 178.224 175.900 -0.100 0.000 1.152 3 Y CA 2.185 60.262 58.100 -0.038 0.000 1.136 3 Y CB -0.362 38.121 38.460 0.038 0.000 0.975 3 Y HN 0.231 nan 8.280 nan 0.000 0.498 4 N N -0.426 118.359 118.700 0.142 0.000 2.166 4 N HA -0.227 4.512 4.740 -0.002 0.000 0.186 4 N C 2.099 177.548 175.510 -0.101 0.000 1.019 4 N CA 1.432 54.501 53.050 0.032 0.000 0.856 4 N CB -1.214 37.316 38.487 0.072 0.000 0.993 4 N HN 0.501 nan 8.380 nan 0.000 0.426 5 c N 0.464 118.986 118.600 -0.129 0.000 2.436 5 c HA 0.004 4.573 4.570 -0.002 0.000 0.277 5 c C 2.719 176.685 174.090 -0.207 0.000 1.241 5 c CA 0.521 56.755 56.329 -0.158 0.000 1.721 5 c CB -0.923 41.482 42.510 -0.175 0.000 2.043 5 c HN 0.213 nan 8.230 nan 0.000 0.472 6 V N 0.915 120.634 119.914 -0.325 0.000 2.427 6 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 6 V C 2.676 178.616 176.094 -0.256 0.000 1.051 6 V CA 2.385 64.498 62.300 -0.311 0.000 1.048 6 V CB -0.861 30.687 31.823 -0.458 0.000 0.666 6 V HN 0.631 nan 8.190 nan 0.000 0.456 7 S N 0.296 115.804 115.700 -0.319 0.000 2.387 7 S HA -0.191 4.278 4.470 -0.002 0.000 0.230 7 S C 2.055 176.555 174.600 -0.167 0.000 1.035 7 S CA 1.819 59.847 58.200 -0.286 0.000 1.014 7 S CB -0.263 62.706 63.200 -0.384 0.000 0.836 7 S HN 0.634 nan 8.310 nan 0.000 0.466 8 S N -0.298 115.320 115.700 -0.137 0.000 2.562 8 S HA 0.309 4.777 4.470 -0.002 0.000 0.221 8 S C 1.508 176.061 174.600 -0.078 0.000 0.975 8 S CA 0.550 58.697 58.200 -0.089 0.000 0.918 8 S CB 0.215 63.371 63.200 -0.072 0.000 0.772 8 S HN 0.752 nan 8.310 nan 0.000 0.531 9 G N 1.198 109.942 108.800 -0.093 0.000 2.141 9 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.242 9 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.242 9 G C 0.306 175.169 174.900 -0.063 0.000 0.982 9 G CA -0.237 44.820 45.100 -0.071 0.000 0.662 9 G HN 0.799 nan 8.290 nan 0.000 0.527 10 G N -1.121 107.632 108.800 -0.079 0.000 2.616 10 G HA2 0.542 4.501 3.960 -0.002 0.000 0.268 10 G HA3 0.542 4.501 3.960 -0.002 0.000 0.268 10 G C -0.161 174.695 174.900 -0.073 0.000 1.213 10 G CA 0.229 45.287 45.100 -0.070 0.000 0.926 10 G HN 0.558 nan 8.290 nan 0.000 0.523 11 Q N -1.107 118.658 119.800 -0.058 0.000 2.330 11 Q HA 0.375 4.713 4.340 -0.002 0.000 0.269 11 Q C -1.050 174.906 176.000 -0.074 0.000 1.022 11 Q CA -0.723 55.056 55.803 -0.041 0.000 0.796 11 Q CB 1.448 30.182 28.738 -0.007 0.000 1.271 11 Q HN 0.542 nan 8.270 nan 0.000 0.450 12 c N 5.101 123.646 118.600 -0.091 0.000 2.482 12 c HA 0.495 5.064 4.570 -0.002 0.000 0.378 12 c C -0.194 173.830 174.090 -0.110 0.000 1.284 12 c CA -0.402 55.785 56.329 -0.237 0.000 1.826 12 c CB -1.211 40.970 42.510 -0.548 0.000 2.473 12 c HN 0.650 nan 8.230 nan 0.000 0.562 13 L N 2.958 124.097 121.223 -0.140 0.000 2.464 13 L HA 0.307 4.646 4.340 -0.002 0.000 0.266 13 L C -0.198 176.661 176.870 -0.019 0.000 0.965 13 L CA -0.570 54.271 54.840 0.002 0.000 0.833 13 L CB 1.526 43.601 42.059 0.027 0.000 1.296 13 L HN 0.620 nan 8.230 nan 0.000 0.405 14 Y N 0.161 120.508 120.300 0.077 0.000 2.395 14 Y HA 0.005 4.562 4.550 0.011 0.000 0.293 14 Y C 1.636 177.559 175.900 0.038 0.000 1.123 14 Y CA 0.584 58.726 58.100 0.069 0.000 1.227 14 Y CB 0.386 38.899 38.460 0.088 0.000 1.012 14 Y HN 0.509 nan 8.280 nan 0.000 0.552 15 S N -0.449 115.357 115.700 0.177 0.000 2.661 15 S HA 0.563 5.032 4.470 -0.002 0.000 0.265 15 S C 0.222 174.854 174.600 0.054 0.000 1.225 15 S CA -0.575 57.684 58.200 0.098 0.000 0.986 15 S CB 0.445 63.692 63.200 0.079 0.000 1.008 15 S HN 0.280 nan 8.310 nan 0.000 0.565 16 A N 0.292 123.132 122.820 0.034 0.000 2.483 16 A HA 0.225 4.543 4.320 -0.002 0.000 0.238 16 A C 0.320 177.909 177.584 0.007 0.000 1.070 16 A CA -0.321 51.724 52.037 0.014 0.000 0.770 16 A CB -0.487 18.517 19.000 0.006 0.000 1.008 16 A HN 0.848 nan 8.150 nan 0.000 0.497 17 c N 4.049 122.647 118.600 -0.004 0.000 2.634 17 c HA 0.333 4.901 4.570 -0.002 0.000 0.418 17 c C -1.065 173.019 174.090 -0.011 0.000 1.373 17 c CA -0.612 55.714 56.329 -0.006 0.000 1.756 17 c CB -0.878 41.626 42.510 -0.011 0.000 2.589 17 c HN 0.765 nan 8.230 nan 0.000 0.602 18 P HA 0.153 nan 4.420 nan 0.000 0.272 18 P C -0.117 177.161 177.300 -0.037 0.000 1.254 18 P CA -0.428 62.666 63.100 -0.011 0.000 0.795 18 P CB 0.459 32.169 31.700 0.017 0.000 1.022 19 I N 0.263 120.786 120.570 -0.078 0.000 2.775 19 I HA -0.061 4.108 4.170 -0.002 0.000 0.290 19 I C 0.783 176.833 176.117 -0.112 0.000 1.203 19 I CA 0.635 61.790 61.300 -0.241 0.000 1.433 19 I CB -1.232 36.545 38.000 -0.372 0.000 1.354 19 I HN 0.405 nan 8.210 nan 0.000 0.579 20 F N 1.764 121.712 119.950 -0.003 0.000 2.840 20 F HA -0.289 4.236 4.527 -0.003 0.000 0.310 20 F C 0.720 176.515 175.800 -0.008 0.000 0.688 20 F CA 0.766 58.763 58.000 -0.005 0.000 1.286 20 F CB -2.274 36.723 39.000 -0.005 0.000 1.612 20 F HN 0.624 nan 8.300 nan 0.000 0.335 21 T N -2.350 112.264 114.554 0.101 0.000 2.930 21 T HA 0.793 5.142 4.350 -0.002 0.000 0.290 21 T C -0.593 174.120 174.700 0.023 0.000 1.052 21 T CA -0.777 61.359 62.100 0.060 0.000 1.017 21 T CB 3.176 72.068 68.868 0.041 0.000 1.137 21 T HN 0.199 nan 8.240 nan 0.000 0.511 22 E N 0.661 120.869 120.200 0.013 0.000 2.317 22 E HA 0.447 4.795 4.350 -0.002 0.000 0.270 22 E C -0.792 175.801 176.600 -0.011 0.000 0.885 22 E CA -0.994 55.406 56.400 -0.000 0.000 0.760 22 E CB 2.889 32.591 29.700 0.003 0.000 1.227 22 E HN 0.712 nan 8.360 nan 0.000 0.434 23 I N 1.785 122.346 120.570 -0.016 0.000 2.683 23 I HA -0.102 4.066 4.170 -0.002 0.000 0.286 23 I C -0.462 175.640 176.117 -0.025 0.000 1.175 23 I CA 0.716 62.001 61.300 -0.025 0.000 1.429 23 I CB 0.068 38.053 38.000 -0.024 0.000 1.371 23 I HN 0.459 nan 8.210 nan 0.000 0.569 24 Q N 6.662 126.441 119.800 -0.035 0.000 3.484 24 Q HA 0.388 4.727 4.340 -0.002 0.000 0.255 24 Q C -0.077 175.898 176.000 -0.042 0.000 0.909 24 Q CA -0.149 55.634 55.803 -0.033 0.000 0.774 24 Q CB 1.336 30.055 28.738 -0.032 0.000 1.431 24 Q HN 1.059 nan 8.270 nan 0.000 0.423 25 G N 1.249 110.025 108.800 -0.039 0.000 2.615 25 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.218 25 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.218 25 G C -0.210 174.650 174.900 -0.066 0.000 1.339 25 G CA -0.313 44.761 45.100 -0.044 0.000 0.884 25 G HN 0.624 nan 8.290 nan 0.000 0.559 26 T N -3.138 111.371 114.554 -0.075 0.000 2.864 26 T HA 0.781 5.129 4.350 -0.002 0.000 0.289 26 T C -0.117 174.487 174.700 -0.159 0.000 1.082 26 T CA 0.097 62.130 62.100 -0.113 0.000 1.009 26 T CB 1.905 70.727 68.868 -0.076 0.000 1.234 26 T HN 1.786 nan 8.240 nan 0.000 0.526 27 c N -0.195 118.243 118.600 -0.270 0.000 3.236 27 c HA 0.707 5.276 4.570 -0.002 0.000 0.312 27 c C -1.002 172.922 174.090 -0.275 0.000 1.374 27 c CA -0.871 55.237 56.329 -0.368 0.000 1.455 27 c CB -0.159 41.842 42.510 -0.848 0.000 1.834 27 c HN 1.121 nan 8.230 nan 0.000 0.460 28 Y N 0.696 120.979 120.300 -0.028 0.000 3.128 28 Y HA -0.209 4.334 4.550 -0.010 0.000 0.187 28 Y C 0.912 176.805 175.900 -0.011 0.000 1.597 28 Y CA 0.033 58.111 58.100 -0.038 0.000 1.183 28 Y CB -1.089 37.306 38.460 -0.108 0.000 1.454 28 Y HN 0.893 nan 8.280 nan 0.000 0.460 29 R N -1.609 118.970 120.500 0.133 0.000 3.525 29 R HA -0.232 4.107 4.340 -0.002 0.000 0.276 29 R C 1.094 177.431 176.300 0.061 0.000 1.116 29 R CA 1.516 57.666 56.100 0.083 0.000 0.745 29 R CB -2.171 28.179 30.300 0.084 0.000 1.185 29 R HN 1.649 nan 8.270 nan 0.000 0.454 30 G N -0.733 108.086 108.800 0.032 0.000 2.162 30 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.260 30 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.260 30 G C 0.945 175.853 174.900 0.012 0.000 0.976 30 G CA 0.723 45.827 45.100 0.007 0.000 0.655 30 G HN 0.334 nan 8.290 nan 0.000 0.533 31 K N -0.051 120.372 120.400 0.040 0.000 2.305 31 K HA 0.488 4.807 4.320 -0.002 0.000 0.199 31 K C 1.348 177.929 176.600 -0.030 0.000 1.047 31 K CA 1.168 57.508 56.287 0.088 0.000 0.976 31 K CB 0.194 32.842 32.500 0.248 0.000 0.765 31 K HN 0.913 nan 8.250 nan 0.000 0.474 32 A N 1.115 123.791 122.820 -0.240 0.000 2.350 32 A HA 0.575 4.893 4.320 -0.002 0.000 0.318 32 A C -0.773 176.654 177.584 -0.263 0.000 1.132 32 A CA -0.643 51.142 52.037 -0.419 0.000 0.811 32 A CB 1.205 19.707 19.000 -0.830 0.000 1.313 32 A HN -0.003 nan 8.150 nan 0.000 0.454 33 K N -0.196 120.081 120.400 -0.204 0.000 2.118 33 K HA 0.433 4.751 4.320 -0.002 0.000 0.267 33 K C -0.722 175.773 176.600 -0.175 0.000 0.991 33 K CA -0.333 55.868 56.287 -0.142 0.000 0.916 33 K CB 1.602 34.056 32.500 -0.076 0.000 1.041 33 K HN 0.613 nan 8.250 nan 0.000 0.455 34 c N 3.652 122.168 118.600 -0.140 0.000 2.303 34 c HA 0.413 4.981 4.570 -0.002 0.000 0.341 34 c C -0.232 173.809 174.090 -0.081 0.000 1.244 34 c CA -0.552 55.700 56.329 -0.128 0.000 1.765 34 c CB -1.376 41.064 42.510 -0.117 0.000 2.379 34 c HN 0.747 nan 8.230 nan 0.000 0.530 35 c N 6.865 125.426 118.600 -0.066 0.000 2.322 35 c HA 0.640 5.209 4.570 -0.002 0.000 0.324 35 c C 0.142 174.215 174.090 -0.028 0.000 1.284 35 c CA -0.564 55.743 56.329 -0.037 0.000 1.606 35 c CB 0.302 42.799 42.510 -0.021 0.000 2.251 35 c HN 0.983 nan 8.230 nan 0.000 0.502 36 K N 0.000 120.389 120.400 -0.018 0.000 2.780 36 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 36 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 36 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543