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 1ijv_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG 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 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.833 40.800 0.054 0.000 0.688 2 H N -0.639 118.373 119.070 -0.096 0.000 2.352 2 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 2 H C 1.208 176.531 175.328 -0.008 0.000 1.097 2 H CA 1.958 57.926 56.048 -0.133 0.000 1.311 2 H CB -0.005 29.712 29.762 -0.073 0.000 1.377 2 H HN 0.491 nan 8.280 nan 0.000 0.504 3 Y N 1.746 121.976 120.300 -0.115 0.000 2.145 3 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 3 Y C 2.820 178.628 175.900 -0.153 0.000 1.145 3 Y CA 1.965 59.969 58.100 -0.159 0.000 1.148 3 Y CB -0.563 37.880 38.460 -0.029 0.000 0.981 3 Y HN 0.273 nan 8.280 nan 0.000 0.507 4 N N -0.417 118.359 118.700 0.126 0.000 2.166 4 N HA -0.266 4.474 4.740 -0.000 0.000 0.186 4 N C 2.127 177.587 175.510 -0.083 0.000 1.019 4 N CA 1.359 54.434 53.050 0.043 0.000 0.856 4 N CB -0.513 38.010 38.487 0.059 0.000 0.993 4 N HN 0.531 nan 8.380 nan 0.000 0.426 5 c N 0.376 118.904 118.600 -0.120 0.000 2.442 5 c HA -0.056 4.513 4.570 -0.000 0.000 0.279 5 c C 2.802 176.782 174.090 -0.184 0.000 1.237 5 c CA 0.848 57.091 56.329 -0.144 0.000 1.722 5 c CB -1.115 41.298 42.510 -0.163 0.000 2.056 5 c HN 0.333 nan 8.230 nan 0.000 0.469 6 V N 0.980 120.722 119.914 -0.287 0.000 2.515 6 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 6 V C 2.626 178.570 176.094 -0.250 0.000 1.058 6 V CA 2.310 64.445 62.300 -0.274 0.000 1.064 6 V CB -0.846 30.754 31.823 -0.371 0.000 0.675 6 V HN 0.637 nan 8.190 nan 0.000 0.461 7 S N 0.852 116.365 115.700 -0.311 0.000 2.400 7 S HA -0.174 4.295 4.470 -0.000 0.000 0.232 7 S C 2.106 176.617 174.600 -0.148 0.000 1.025 7 S CA 1.667 59.705 58.200 -0.270 0.000 0.993 7 S CB -0.309 62.713 63.200 -0.297 0.000 0.808 7 S HN 0.817 nan 8.310 nan 0.000 0.478 8 S N 0.115 115.743 115.700 -0.120 0.000 2.558 8 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 8 S C 1.423 175.980 174.600 -0.071 0.000 0.975 8 S CA 0.753 58.907 58.200 -0.077 0.000 0.912 8 S CB 0.102 63.265 63.200 -0.061 0.000 0.776 8 S HN 0.756 nan 8.310 nan 0.000 0.526 9 G N -0.094 108.654 108.800 -0.085 0.000 2.159 9 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.227 9 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.227 9 G C 0.397 175.261 174.900 -0.059 0.000 0.986 9 G CA -0.168 44.892 45.100 -0.067 0.000 0.651 9 G HN 1.044 nan 8.290 nan 0.000 0.523 10 G N -1.021 107.735 108.800 -0.073 0.000 2.535 10 G HA2 0.631 4.591 3.960 -0.000 0.000 0.303 10 G HA3 0.631 4.591 3.960 -0.000 0.000 0.303 10 G C -0.278 174.582 174.900 -0.066 0.000 1.237 10 G CA -0.398 44.664 45.100 -0.062 0.000 0.986 10 G HN 0.444 nan 8.290 nan 0.000 0.494 11 Q N -1.506 118.264 119.800 -0.050 0.000 2.365 11 Q HA 0.373 4.713 4.340 -0.000 0.000 0.269 11 Q C -1.298 174.666 176.000 -0.060 0.000 1.061 11 Q CA -0.655 55.127 55.803 -0.035 0.000 0.816 11 Q CB 2.607 31.343 28.738 -0.004 0.000 1.325 11 Q HN 0.459 nan 8.270 nan 0.000 0.446 12 c N 3.582 122.144 118.600 -0.064 0.000 2.281 12 c HA 0.529 5.098 4.570 -0.000 0.000 0.336 12 c C -0.203 173.840 174.090 -0.079 0.000 1.217 12 c CA -0.436 55.801 56.329 -0.152 0.000 1.730 12 c CB -1.286 41.033 42.510 -0.317 0.000 2.338 12 c HN 0.564 nan 8.230 nan 0.000 0.521 13 L N 2.710 123.866 121.223 -0.111 0.000 2.401 13 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 13 L C -0.390 176.435 176.870 -0.075 0.000 0.991 13 L CA -0.546 54.270 54.840 -0.040 0.000 0.818 13 L CB 1.751 43.815 42.059 0.009 0.000 1.321 13 L HN 0.624 nan 8.230 nan 0.000 0.413 14 Y N 0.587 120.933 120.300 0.076 0.000 2.596 14 Y HA 0.262 4.812 4.550 0.000 0.000 0.316 14 Y C 0.687 176.611 175.900 0.039 0.000 1.156 14 Y CA -0.083 58.055 58.100 0.064 0.000 1.300 14 Y CB 0.840 39.340 38.460 0.068 0.000 1.130 14 Y HN 0.517 nan 8.280 nan 0.000 0.518 15 S N -0.653 115.138 115.700 0.152 0.000 2.697 15 S HA 0.719 5.189 4.470 -0.000 0.000 0.289 15 S C -0.563 174.071 174.600 0.058 0.000 1.149 15 S CA -0.815 57.444 58.200 0.098 0.000 0.850 15 S CB 1.014 64.260 63.200 0.078 0.000 1.151 15 S HN 0.229 nan 8.310 nan 0.000 0.491 16 A N 0.551 123.394 122.820 0.039 0.000 2.586 16 A HA 0.215 4.535 4.320 -0.000 0.000 0.231 16 A C 0.382 177.973 177.584 0.012 0.000 1.055 16 A CA 0.085 52.133 52.037 0.019 0.000 0.756 16 A CB -0.640 18.365 19.000 0.009 0.000 0.988 16 A HN 0.849 nan 8.150 nan 0.000 0.509 17 c N 3.518 122.119 118.600 0.002 0.000 2.642 17 c HA 0.340 4.910 4.570 -0.000 0.000 0.420 17 c C -1.483 172.601 174.090 -0.009 0.000 1.349 17 c CA -0.422 55.906 56.329 -0.002 0.000 1.821 17 c CB -0.605 41.901 42.510 -0.006 0.000 2.637 17 c HN 0.712 nan 8.230 nan 0.000 0.605 18 P HA 0.095 nan 4.420 nan 0.000 0.271 18 P C 0.372 177.644 177.300 -0.047 0.000 1.233 18 P CA -0.423 62.670 63.100 -0.012 0.000 0.789 18 P CB 0.319 32.031 31.700 0.021 0.000 0.951 19 I N 2.552 123.047 120.570 -0.124 0.000 2.880 19 I HA -0.136 4.034 4.170 -0.000 0.000 0.296 19 I C 0.724 176.688 176.117 -0.254 0.000 1.220 19 I CA 0.807 61.910 61.300 -0.328 0.000 1.435 19 I CB -0.859 36.835 38.000 -0.510 0.000 1.339 19 I HN 0.567 nan 8.210 nan 0.000 0.583 20 F N 1.665 121.614 119.950 -0.002 0.000 2.656 20 F HA -0.279 4.249 4.527 0.003 0.000 0.381 20 F C 0.857 176.653 175.800 -0.007 0.000 0.603 20 F CA 0.899 58.896 58.000 -0.005 0.000 1.335 20 F CB -1.782 37.216 39.000 -0.005 0.000 1.836 20 F HN 0.657 nan 8.300 nan 0.000 0.290 21 T N -1.837 112.780 114.554 0.105 0.000 2.942 21 T HA 0.735 5.084 4.350 -0.000 0.000 0.289 21 T C -0.729 173.985 174.700 0.024 0.000 1.044 21 T CA -0.738 61.400 62.100 0.063 0.000 1.023 21 T CB 3.198 72.096 68.868 0.049 0.000 1.123 21 T HN 0.313 nan 8.240 nan 0.000 0.512 22 K N 1.146 121.555 120.400 0.015 0.000 2.502 22 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 22 K C -0.983 175.614 176.600 -0.005 0.000 0.938 22 K CA -1.119 55.170 56.287 0.003 0.000 0.819 22 K CB 2.619 35.122 32.500 0.006 0.000 1.333 22 K HN 0.786 nan 8.250 nan 0.000 0.434 23 I N 3.361 123.925 120.570 -0.009 0.000 2.648 23 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 23 I C 0.760 176.868 176.117 -0.016 0.000 1.153 23 I CA 0.531 61.822 61.300 -0.016 0.000 1.426 23 I CB 0.833 38.824 38.000 -0.014 0.000 1.381 23 I HN 0.758 nan 8.210 nan 0.000 0.571 24 Q N 6.159 125.945 119.800 -0.023 0.000 2.245 24 Q HA 0.297 4.637 4.340 -0.000 0.000 0.250 24 Q C 0.091 176.075 176.000 -0.026 0.000 0.830 24 Q CA 0.673 56.462 55.803 -0.023 0.000 0.950 24 Q CB 1.227 29.949 28.738 -0.027 0.000 1.124 24 Q HN 0.950 nan 8.270 nan 0.000 0.502 25 G N 0.290 109.071 108.800 -0.033 0.000 2.399 25 G HA2 0.224 4.184 3.960 -0.000 0.000 0.256 25 G HA3 0.224 4.184 3.960 -0.000 0.000 0.256 25 G C -1.086 173.783 174.900 -0.051 0.000 1.236 25 G CA 0.049 45.128 45.100 -0.035 0.000 0.914 25 G HN 0.280 nan 8.290 nan 0.000 0.482 26 T N -3.118 111.399 114.554 -0.061 0.000 2.865 26 T HA 0.740 5.089 4.350 -0.000 0.000 0.294 26 T C -0.571 174.047 174.700 -0.136 0.000 1.119 26 T CA -0.260 61.787 62.100 -0.088 0.000 1.007 26 T CB 1.536 70.373 68.868 -0.051 0.000 1.225 26 T HN 1.439 nan 8.240 nan 0.000 0.515 27 c N -0.059 118.407 118.600 -0.223 0.000 3.080 27 c HA 0.729 5.298 4.570 -0.000 0.000 0.307 27 c C -1.052 172.893 174.090 -0.242 0.000 1.311 27 c CA -0.889 55.216 56.329 -0.374 0.000 1.533 27 c CB -0.184 41.823 42.510 -0.838 0.000 1.970 27 c HN 1.119 nan 8.230 nan 0.000 0.467 28 Y N 0.811 121.109 120.300 -0.004 0.000 3.038 28 Y HA -0.204 4.345 4.550 -0.003 0.000 0.176 28 Y C 0.926 176.842 175.900 0.026 0.000 1.628 28 Y CA 0.027 58.125 58.100 -0.004 0.000 1.020 28 Y CB -1.054 37.384 38.460 -0.035 0.000 1.423 28 Y HN 0.875 nan 8.280 nan 0.000 0.418 29 R N -1.108 119.481 120.500 0.149 0.000 3.422 29 R HA -0.235 4.105 4.340 -0.000 0.000 0.267 29 R C 1.130 177.481 176.300 0.085 0.000 1.074 29 R CA 1.549 57.708 56.100 0.099 0.000 0.718 29 R CB -2.070 28.287 30.300 0.096 0.000 1.157 29 R HN 1.677 nan 8.270 nan 0.000 0.440 30 G N -0.959 107.877 108.800 0.060 0.000 2.179 30 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.260 30 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.260 30 G C 0.914 175.850 174.900 0.060 0.000 0.977 30 G CA 0.737 45.861 45.100 0.041 0.000 0.641 30 G HN 0.452 nan 8.290 nan 0.000 0.533 31 K N 0.044 120.510 120.400 0.111 0.000 2.356 31 K HA 0.500 4.820 4.320 -0.000 0.000 0.195 31 K C 1.316 178.005 176.600 0.147 0.000 1.037 31 K CA 0.823 57.230 56.287 0.200 0.000 1.014 31 K CB 0.487 33.198 32.500 0.352 0.000 0.815 31 K HN 0.595 nan 8.250 nan 0.000 0.507 32 A N 1.530 124.279 122.820 -0.119 0.000 2.330 32 A HA 0.435 4.755 4.320 -0.000 0.000 0.329 32 A C -0.708 176.763 177.584 -0.189 0.000 1.135 32 A CA -0.656 51.163 52.037 -0.363 0.000 0.817 32 A CB 0.900 19.495 19.000 -0.676 0.000 1.269 32 A HN -0.012 nan 8.150 nan 0.000 0.469 33 K N -0.049 120.263 120.400 -0.145 0.000 2.144 33 K HA 0.361 4.680 4.320 -0.000 0.000 0.270 33 K C -0.722 175.803 176.600 -0.126 0.000 1.005 33 K CA -0.299 55.929 56.287 -0.098 0.000 0.932 33 K CB 1.442 33.914 32.500 -0.048 0.000 1.021 33 K HN 0.612 nan 8.250 nan 0.000 0.462 34 c N 3.953 122.490 118.600 -0.105 0.000 2.281 34 c HA 0.346 4.916 4.570 -0.000 0.000 0.336 34 c C -0.097 173.956 174.090 -0.061 0.000 1.217 34 c CA -0.582 55.688 56.329 -0.098 0.000 1.730 34 c CB -1.414 41.039 42.510 -0.095 0.000 2.338 34 c HN 0.721 nan 8.230 nan 0.000 0.521 35 c N 6.841 125.411 118.600 -0.050 0.000 2.281 35 c HA 0.633 5.202 4.570 -0.000 0.000 0.325 35 c C 0.176 174.255 174.090 -0.019 0.000 1.282 35 c CA -0.520 55.794 56.329 -0.026 0.000 1.640 35 c CB -0.011 42.490 42.510 -0.013 0.000 2.288 35 c HN 0.982 nan 8.230 nan 0.000 0.507 36 K N 0.000 120.394 120.400 -0.011 0.000 2.780 36 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543