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 2nlc_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSAGG QcLYSAcPIF TKIQGTcYRG 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 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.852 40.800 0.087 0.000 0.688 2 H N -0.542 118.526 119.070 -0.003 0.000 2.352 2 H HA -0.206 4.349 4.556 -0.000 0.000 0.299 2 H C 1.263 176.625 175.328 0.057 0.000 1.097 2 H CA 2.124 58.169 56.048 -0.005 0.000 1.311 2 H CB -0.053 29.780 29.762 0.119 0.000 1.377 2 H HN 0.501 nan 8.280 nan 0.000 0.504 3 Y N 2.001 122.294 120.300 -0.012 0.000 2.097 3 Y HA -0.251 4.299 4.550 0.001 0.000 0.282 3 Y C 2.361 178.195 175.900 -0.110 0.000 1.152 3 Y CA 2.139 60.203 58.100 -0.060 0.000 1.136 3 Y CB -0.361 38.113 38.460 0.024 0.000 0.975 3 Y HN 0.234 nan 8.280 nan 0.000 0.498 4 N N -0.447 118.322 118.700 0.116 0.000 2.166 4 N HA -0.225 4.516 4.740 0.001 0.000 0.186 4 N C 2.108 177.549 175.510 -0.114 0.000 1.019 4 N CA 1.415 54.472 53.050 0.011 0.000 0.856 4 N CB -1.223 37.302 38.487 0.064 0.000 0.993 4 N HN 0.487 nan 8.380 nan 0.000 0.426 5 c N 0.449 118.966 118.600 -0.139 0.000 2.442 5 c HA -0.017 4.554 4.570 0.001 0.000 0.279 5 c C 2.731 176.693 174.090 -0.213 0.000 1.237 5 c CA 0.602 56.831 56.329 -0.166 0.000 1.722 5 c CB -0.917 41.484 42.510 -0.182 0.000 2.056 5 c HN 0.218 nan 8.230 nan 0.000 0.469 6 V N 0.765 120.481 119.914 -0.330 0.000 2.427 6 V HA -0.143 3.977 4.120 0.001 0.000 0.248 6 V C 2.650 178.586 176.094 -0.263 0.000 1.051 6 V CA 2.345 64.456 62.300 -0.316 0.000 1.048 6 V CB -0.841 30.706 31.823 -0.459 0.000 0.666 6 V HN 0.623 nan 8.190 nan 0.000 0.456 7 S N 0.570 116.069 115.700 -0.336 0.000 2.387 7 S HA -0.211 4.260 4.470 0.001 0.000 0.230 7 S C 2.015 176.508 174.600 -0.177 0.000 1.035 7 S CA 1.562 59.580 58.200 -0.303 0.000 1.014 7 S CB -0.435 62.512 63.200 -0.421 0.000 0.836 7 S HN 0.670 nan 8.310 nan 0.000 0.466 8 A N 0.038 122.770 122.820 -0.147 0.000 2.238 8 A HA 0.465 4.786 4.320 0.001 0.000 0.208 8 A C 1.633 179.168 177.584 -0.083 0.000 1.177 8 A CA 0.883 52.862 52.037 -0.095 0.000 0.804 8 A CB -0.759 18.195 19.000 -0.077 0.000 0.823 8 A HN 0.950 nan 8.150 nan 0.000 0.482 9 G N -1.782 106.960 108.800 -0.097 0.000 2.136 9 G HA2 -0.043 3.918 3.960 0.001 0.000 0.242 9 G HA3 -0.043 3.918 3.960 0.001 0.000 0.242 9 G C 0.692 175.553 174.900 -0.064 0.000 0.989 9 G CA 0.399 45.454 45.100 -0.074 0.000 0.682 9 G HN 1.316 nan 8.290 nan 0.000 0.522 10 G N -1.239 107.513 108.800 -0.081 0.000 2.580 10 G HA2 0.559 4.520 3.960 0.001 0.000 0.278 10 G HA3 0.559 4.520 3.960 0.001 0.000 0.278 10 G C -0.169 174.687 174.900 -0.073 0.000 1.212 10 G CA 0.172 45.230 45.100 -0.071 0.000 0.939 10 G HN 0.571 nan 8.290 nan 0.000 0.513 11 Q N -1.332 118.433 119.800 -0.060 0.000 2.340 11 Q HA 0.398 4.739 4.340 0.001 0.000 0.268 11 Q C -1.135 174.816 176.000 -0.081 0.000 1.031 11 Q CA -0.709 55.068 55.803 -0.044 0.000 0.804 11 Q CB 1.568 30.300 28.738 -0.011 0.000 1.286 11 Q HN 0.522 nan 8.270 nan 0.000 0.448 12 c N 5.229 123.770 118.600 -0.099 0.000 2.373 12 c HA 0.497 5.067 4.570 0.001 0.000 0.354 12 c C -0.305 173.696 174.090 -0.149 0.000 1.249 12 c CA -0.452 55.721 56.329 -0.260 0.000 1.784 12 c CB -1.300 40.874 42.510 -0.560 0.000 2.408 12 c HN 0.641 nan 8.230 nan 0.000 0.542 13 L N 3.046 124.170 121.223 -0.166 0.000 2.408 13 L HA 0.348 4.688 4.340 0.001 0.000 0.268 13 L C -0.093 176.739 176.870 -0.063 0.000 0.986 13 L CA -0.586 54.232 54.840 -0.036 0.000 0.820 13 L CB 1.525 43.591 42.059 0.012 0.000 1.303 13 L HN 0.602 nan 8.230 nan 0.000 0.411 14 Y N 0.004 120.344 120.300 0.066 0.000 2.395 14 Y HA 0.020 4.576 4.550 0.011 0.000 0.293 14 Y C 1.533 177.453 175.900 0.034 0.000 1.123 14 Y CA 0.513 58.650 58.100 0.061 0.000 1.227 14 Y CB 0.444 38.952 38.460 0.080 0.000 1.012 14 Y HN 0.523 nan 8.280 nan 0.000 0.552 15 S N -0.791 115.010 115.700 0.170 0.000 2.647 15 S HA 0.664 5.135 4.470 0.001 0.000 0.284 15 S C 0.081 174.711 174.600 0.051 0.000 1.134 15 S CA -0.601 57.657 58.200 0.097 0.000 1.027 15 S CB 0.490 63.737 63.200 0.078 0.000 1.180 15 S HN 0.210 nan 8.310 nan 0.000 0.521 16 A N 0.215 123.054 122.820 0.031 0.000 2.466 16 A HA 0.287 4.608 4.320 0.001 0.000 0.238 16 A C 0.211 177.797 177.584 0.004 0.000 1.074 16 A CA -0.303 51.741 52.037 0.011 0.000 0.774 16 A CB -0.487 18.515 19.000 0.003 0.000 1.015 16 A HN 0.821 nan 8.150 nan 0.000 0.498 17 c N 3.530 122.126 118.600 -0.007 0.000 2.648 17 c HA 0.365 4.936 4.570 0.001 0.000 0.419 17 c C -1.056 173.024 174.090 -0.016 0.000 1.352 17 c CA -0.598 55.725 56.329 -0.010 0.000 1.816 17 c CB -0.794 41.708 42.510 -0.013 0.000 2.598 17 c HN 0.767 nan 8.230 nan 0.000 0.598 18 P HA 0.135 nan 4.420 nan 0.000 0.275 18 P C 0.052 177.318 177.300 -0.056 0.000 1.270 18 P CA -0.418 62.667 63.100 -0.025 0.000 0.791 18 P CB 0.535 32.236 31.700 0.002 0.000 1.089 19 I N 0.267 120.764 120.570 -0.120 0.000 2.710 19 I HA -0.102 4.068 4.170 0.001 0.000 0.286 19 I C 0.404 176.400 176.117 -0.202 0.000 1.181 19 I CA 0.372 61.482 61.300 -0.317 0.000 1.430 19 I CB -0.710 36.992 38.000 -0.497 0.000 1.367 19 I HN 0.456 nan 8.210 nan 0.000 0.577 20 F N 2.059 122.007 119.950 -0.004 0.000 2.699 20 F HA -0.254 4.274 4.527 0.002 0.000 0.343 20 F C 0.646 176.441 175.800 -0.009 0.000 0.633 20 F CA 0.660 58.656 58.000 -0.006 0.000 1.365 20 F CB -1.948 37.049 39.000 -0.005 0.000 1.795 20 F HN 0.647 nan 8.300 nan 0.000 0.304 21 T N -1.161 113.454 114.554 0.101 0.000 2.916 21 T HA 0.788 5.139 4.350 0.001 0.000 0.292 21 T C -0.626 174.088 174.700 0.024 0.000 1.064 21 T CA -0.375 61.761 62.100 0.060 0.000 1.011 21 T CB 3.349 72.241 68.868 0.041 0.000 1.152 21 T HN 0.403 nan 8.240 nan 0.000 0.510 22 K N 0.947 121.355 120.400 0.013 0.000 2.509 22 K HA 0.648 4.969 4.320 0.001 0.000 0.266 22 K C -0.966 175.627 176.600 -0.011 0.000 0.987 22 K CA -1.226 55.061 56.287 -0.000 0.000 0.868 22 K CB 2.050 34.552 32.500 0.003 0.000 1.421 22 K HN 0.705 nan 8.250 nan 0.000 0.444 23 I N 1.518 122.078 120.570 -0.016 0.000 2.648 23 I HA -0.054 4.117 4.170 0.001 0.000 0.284 23 I C -0.601 175.501 176.117 -0.025 0.000 1.153 23 I CA 0.295 61.580 61.300 -0.025 0.000 1.426 23 I CB 0.370 38.356 38.000 -0.024 0.000 1.381 23 I HN 0.556 nan 8.210 nan 0.000 0.571 24 Q N 6.886 126.665 119.800 -0.034 0.000 3.394 24 Q HA 0.369 4.710 4.340 0.001 0.000 0.285 24 Q C -0.073 175.902 176.000 -0.041 0.000 0.866 24 Q CA -0.076 55.707 55.803 -0.033 0.000 0.844 24 Q CB 1.167 29.884 28.738 -0.035 0.000 1.472 24 Q HN 1.060 nan 8.270 nan 0.000 0.401 25 G N 1.423 110.200 108.800 -0.038 0.000 2.615 25 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 25 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 25 G C -0.255 174.607 174.900 -0.064 0.000 1.339 25 G CA -0.284 44.790 45.100 -0.042 0.000 0.884 25 G HN 0.662 nan 8.290 nan 0.000 0.559 26 T N -3.080 111.431 114.554 -0.072 0.000 2.907 26 T HA 0.776 5.127 4.350 0.001 0.000 0.290 26 T C -0.099 174.510 174.700 -0.152 0.000 1.066 26 T CA 0.095 62.133 62.100 -0.104 0.000 1.012 26 T CB 1.939 70.766 68.868 -0.068 0.000 1.184 26 T HN 1.716 nan 8.240 nan 0.000 0.522 27 c N -0.068 118.377 118.600 -0.258 0.000 3.154 27 c HA 0.697 5.268 4.570 0.001 0.000 0.312 27 c C -1.019 172.914 174.090 -0.261 0.000 1.349 27 c CA -0.859 55.251 56.329 -0.366 0.000 1.518 27 c CB -0.069 41.918 42.510 -0.871 0.000 1.934 27 c HN 1.113 nan 8.230 nan 0.000 0.462 28 Y N 0.808 121.091 120.300 -0.028 0.000 3.038 28 Y HA -0.210 4.335 4.550 -0.007 0.000 0.176 28 Y C 0.918 176.816 175.900 -0.004 0.000 1.628 28 Y CA -0.034 58.047 58.100 -0.033 0.000 1.020 28 Y CB -1.063 37.340 38.460 -0.094 0.000 1.423 28 Y HN 0.879 nan 8.280 nan 0.000 0.418 29 R N -1.251 119.335 120.500 0.144 0.000 3.516 29 R HA -0.242 4.098 4.340 0.001 0.000 0.271 29 R C 1.133 177.474 176.300 0.068 0.000 1.098 29 R CA 1.521 57.675 56.100 0.090 0.000 0.732 29 R CB -2.158 28.195 30.300 0.090 0.000 1.152 29 R HN 1.652 nan 8.270 nan 0.000 0.455 30 G N -0.729 108.095 108.800 0.040 0.000 2.168 30 G HA2 -0.386 3.575 3.960 0.001 0.000 0.263 30 G HA3 -0.386 3.575 3.960 0.001 0.000 0.263 30 G C 0.928 175.841 174.900 0.020 0.000 0.977 30 G CA 0.736 45.844 45.100 0.012 0.000 0.659 30 G HN 0.334 nan 8.290 nan 0.000 0.533 31 K N -0.072 120.362 120.400 0.056 0.000 2.365 31 K HA 0.504 4.825 4.320 0.001 0.000 0.197 31 K C 1.336 177.944 176.600 0.014 0.000 1.042 31 K CA 1.148 57.506 56.287 0.119 0.000 0.987 31 K CB 0.234 32.903 32.500 0.280 0.000 0.779 31 K HN 0.911 nan 8.250 nan 0.000 0.484 32 A N 0.964 123.657 122.820 -0.212 0.000 2.387 32 A HA 0.605 4.926 4.320 0.001 0.000 0.303 32 A C -0.801 176.632 177.584 -0.252 0.000 1.145 32 A CA -0.656 51.147 52.037 -0.391 0.000 0.801 32 A CB 1.326 19.840 19.000 -0.809 0.000 1.342 32 A HN -0.003 nan 8.150 nan 0.000 0.440 33 K N -0.387 119.888 120.400 -0.208 0.000 2.123 33 K HA 0.475 4.796 4.320 0.001 0.000 0.259 33 K C -0.925 175.571 176.600 -0.173 0.000 0.960 33 K CA -0.406 55.796 56.287 -0.142 0.000 0.872 33 K CB 1.799 34.252 32.500 -0.078 0.000 1.079 33 K HN 0.614 nan 8.250 nan 0.000 0.440 34 c N 3.285 121.802 118.600 -0.138 0.000 2.265 34 c HA 0.437 5.008 4.570 0.001 0.000 0.332 34 c C -0.215 173.826 174.090 -0.082 0.000 1.248 34 c CA -0.499 55.753 56.329 -0.129 0.000 1.727 34 c CB -1.357 41.083 42.510 -0.117 0.000 2.348 34 c HN 0.753 nan 8.230 nan 0.000 0.519 35 c N 6.737 125.296 118.600 -0.068 0.000 2.322 35 c HA 0.734 5.304 4.570 0.001 0.000 0.324 35 c C 0.068 174.141 174.090 -0.028 0.000 1.284 35 c CA -0.507 55.800 56.329 -0.038 0.000 1.606 35 c CB 0.180 42.676 42.510 -0.025 0.000 2.251 35 c HN 0.996 nan 8.230 nan 0.000 0.502 36 K N 0.000 120.390 120.400 -0.017 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.009 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