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 3ngg_1_B DATA FIRST_RESID 3 DATA SEQUENCE RPKKPGLcPP RPQKPcVKEc KNDDScPGQQ KccNYGcKDE cRDPIFVG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.300 176.300 -0.000 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 P HA 0.412 nan 4.420 nan 0.000 0.271 4 P C -1.110 176.193 177.300 0.005 0.000 1.218 4 P CA -0.265 62.838 63.100 0.004 0.000 0.780 4 P CB 1.091 32.795 31.700 0.005 0.000 0.901 5 K N 1.751 122.156 120.400 0.009 0.000 2.507 5 K HA 0.277 4.597 4.320 0.000 0.000 0.251 5 K C -0.560 176.053 176.600 0.023 0.000 0.943 5 K CA -0.712 55.582 56.287 0.012 0.000 0.794 5 K CB 1.782 34.287 32.500 0.008 0.000 1.188 5 K HN 0.310 nan 8.250 nan 0.000 0.428 6 K N 3.578 123.998 120.400 0.033 0.000 2.168 6 K HA 0.280 4.600 4.320 0.000 0.000 0.258 6 K C -2.221 174.428 176.600 0.081 0.000 1.010 6 K CA -1.743 54.577 56.287 0.056 0.000 0.929 6 K CB 0.488 33.029 32.500 0.068 0.000 0.998 6 K HN 0.461 nan 8.250 nan 0.000 0.479 7 P HA 0.076 nan 4.420 nan 0.000 0.270 7 P C -0.047 177.431 177.300 0.297 0.000 1.223 7 P CA 0.102 63.296 63.100 0.157 0.000 0.785 7 P CB 0.507 32.262 31.700 0.091 0.000 0.923 8 G N -0.105 108.866 108.800 0.284 0.000 2.619 8 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 8 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 8 G C -1.428 173.510 174.900 0.063 0.000 1.256 8 G CA -0.909 44.335 45.100 0.239 0.000 0.826 8 G HN 0.514 nan 8.290 nan 0.000 0.619 9 L N -0.422 120.800 121.223 -0.001 0.000 2.343 9 L HA 0.531 4.872 4.340 0.000 0.000 0.275 9 L C 0.936 177.780 176.870 -0.044 0.000 1.056 9 L CA -1.015 53.816 54.840 -0.015 0.000 0.804 9 L CB 1.662 43.718 42.059 -0.005 0.000 1.203 9 L HN 0.745 nan 8.230 nan 0.000 0.440 10 c N 2.684 121.270 118.600 -0.023 0.000 2.601 10 c HA 0.328 4.898 4.570 0.000 0.000 0.409 10 c C -1.505 172.619 174.090 0.058 0.000 1.293 10 c CA -0.880 55.455 56.329 0.010 0.000 2.101 10 c CB 0.038 42.530 42.510 -0.029 0.000 2.639 10 c HN 0.526 nan 8.230 nan 0.000 0.592 11 P HA 0.285 nan 4.420 nan 0.000 0.276 11 P C -2.693 174.689 177.300 0.137 0.000 1.244 11 P CA -1.155 61.984 63.100 0.066 0.000 0.801 11 P CB -0.088 31.622 31.700 0.017 0.000 1.006 12 P HA 0.250 nan 4.420 nan 0.000 0.271 12 P C -0.222 177.029 177.300 -0.081 0.000 1.216 12 P CA 0.189 63.324 63.100 0.058 0.000 0.771 12 P CB 0.685 32.397 31.700 0.021 0.000 0.864 13 R N 2.266 122.625 120.500 -0.235 0.000 2.774 13 R HA 0.513 4.853 4.340 0.000 0.000 0.272 13 R C -2.414 173.686 176.300 -0.333 0.000 1.000 13 R CA -1.857 53.956 56.100 -0.479 0.000 0.906 13 R CB 1.023 30.645 30.300 -1.131 0.000 1.227 13 R HN 0.402 nan 8.270 nan 0.000 0.468 14 P HA 0.078 nan 4.420 nan 0.000 0.272 14 P C 0.041 177.253 177.300 -0.147 0.000 1.223 14 P CA -0.191 62.823 63.100 -0.143 0.000 0.784 14 P CB 1.021 32.658 31.700 -0.106 0.000 0.923 15 Q N 1.332 121.102 119.800 -0.050 0.000 2.123 15 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 15 Q C 0.121 176.118 176.000 -0.005 0.000 0.966 15 Q CA 1.154 56.961 55.803 0.007 0.000 0.845 15 Q CB 0.219 28.980 28.738 0.039 0.000 0.907 15 Q HN 0.424 nan 8.270 nan 0.000 0.439 16 K N 1.513 121.901 120.400 -0.020 0.000 2.208 16 K HA 0.419 4.739 4.320 0.000 0.000 0.247 16 K C -2.454 174.128 176.600 -0.030 0.000 0.953 16 K CA -2.119 54.159 56.287 -0.014 0.000 0.837 16 K CB 1.412 33.907 32.500 -0.008 0.000 1.131 16 K HN 0.132 nan 8.250 nan 0.000 0.431 17 P HA 0.113 nan 4.420 nan 0.000 0.271 17 P C -0.531 176.768 177.300 -0.001 0.000 1.218 17 P CA -0.427 62.667 63.100 -0.010 0.000 0.780 17 P CB 0.427 32.120 31.700 -0.010 0.000 0.901 18 c N 2.238 120.842 118.600 0.008 0.000 2.632 18 c HA 0.463 5.033 4.570 0.000 0.000 0.415 18 c C 0.824 174.923 174.090 0.015 0.000 1.332 18 c CA -0.070 56.270 56.329 0.017 0.000 1.874 18 c CB -0.336 42.184 42.510 0.017 0.000 2.596 18 c HN 0.524 nan 8.230 nan 0.000 0.590 19 V N 3.568 123.495 119.914 0.023 0.000 3.147 19 V HA 0.602 4.723 4.120 0.000 0.000 0.299 19 V C -1.296 174.815 176.094 0.029 0.000 1.302 19 V CA -0.652 61.661 62.300 0.020 0.000 1.015 19 V CB 2.201 34.034 31.823 0.016 0.000 1.086 19 V HN 0.893 nan 8.190 nan 0.000 0.437 20 K N 3.399 123.812 120.400 0.023 0.000 2.507 20 K HA 0.520 4.840 4.320 0.000 0.000 0.253 20 K C 0.254 176.866 176.600 0.020 0.000 0.969 20 K CA -0.336 55.965 56.287 0.023 0.000 0.908 20 K CB 1.455 33.965 32.500 0.017 0.000 1.127 20 K HN 0.799 nan 8.250 nan 0.000 0.437 21 E N 1.434 121.649 120.200 0.025 0.000 2.447 21 E HA 0.046 4.396 4.350 0.000 0.000 0.195 21 E C -0.037 176.574 176.600 0.017 0.000 1.028 21 E CA 0.136 56.548 56.400 0.021 0.000 0.876 21 E CB 0.316 30.030 29.700 0.025 0.000 0.885 21 E HN 0.682 nan 8.360 nan 0.000 0.500 22 c N -2.249 116.361 118.600 0.017 0.000 3.307 22 c HA 0.405 4.975 4.570 0.000 0.000 0.333 22 c C 0.656 174.751 174.090 0.009 0.000 1.291 22 c CA -1.112 55.224 56.329 0.013 0.000 1.273 22 c CB 2.038 44.557 42.510 0.015 0.000 1.580 22 c HN -0.037 nan 8.230 nan 0.000 0.481 23 K N 0.876 121.279 120.400 0.006 0.000 2.190 23 K HA 0.166 4.486 4.320 0.000 0.000 0.202 23 K C 0.428 177.027 176.600 -0.001 0.000 1.045 23 K CA 1.302 57.590 56.287 0.002 0.000 0.976 23 K CB 0.080 32.581 32.500 0.002 0.000 0.849 23 K HN 0.904 nan 8.250 nan 0.000 0.468 24 N N -1.238 117.462 118.700 0.000 0.000 2.972 24 N HA 0.070 4.810 4.740 0.000 0.000 0.262 24 N C -0.371 175.140 175.510 0.003 0.000 1.478 24 N CA -0.537 52.512 53.050 -0.002 0.000 0.841 24 N CB 0.343 38.830 38.487 -0.002 0.000 1.512 24 N HN -0.341 nan 8.380 nan 0.000 0.548 25 D N -0.592 119.810 120.400 0.003 0.000 2.182 25 D HA -0.097 4.544 4.640 0.000 0.000 0.201 25 D C 0.286 176.594 176.300 0.013 0.000 0.986 25 D CA 1.213 55.219 54.000 0.009 0.000 0.847 25 D CB -0.190 40.618 40.800 0.014 0.000 0.942 25 D HN 0.541 nan 8.370 nan 0.000 0.467 26 D N -0.433 119.974 120.400 0.011 0.000 2.348 26 D HA -0.009 4.631 4.640 0.000 0.000 0.216 26 D C 1.689 177.996 176.300 0.011 0.000 0.970 26 D CA 0.323 54.331 54.000 0.012 0.000 0.889 26 D CB -0.032 40.774 40.800 0.010 0.000 0.912 26 D HN 0.020 nan 8.370 nan 0.000 0.524 27 S N -0.391 115.315 115.700 0.010 0.000 2.447 27 S HA -0.049 4.421 4.470 0.000 0.000 0.233 27 S C 1.050 175.657 174.600 0.012 0.000 1.006 27 S CA 0.223 58.429 58.200 0.010 0.000 0.957 27 S CB 0.142 63.348 63.200 0.009 0.000 0.773 27 S HN 0.284 nan 8.310 nan 0.000 0.507 28 c N 3.536 122.145 118.600 0.014 0.000 2.370 28 c HA 0.506 5.076 4.570 0.000 0.000 0.354 28 c C -2.087 172.014 174.090 0.018 0.000 1.218 28 c CA -1.905 54.434 56.329 0.016 0.000 2.154 28 c CB 0.809 43.330 42.510 0.018 0.000 2.391 28 c HN 0.310 nan 8.230 nan 0.000 0.540 29 P HA 0.350 nan 4.420 nan 0.000 0.275 29 P C 0.571 177.886 177.300 0.024 0.000 1.228 29 P CA 1.104 64.215 63.100 0.018 0.000 0.786 29 P CB 0.526 32.235 31.700 0.015 0.000 0.927 30 G N 3.010 111.826 108.800 0.026 0.000 2.622 30 G HA2 -0.342 3.618 3.960 0.000 0.000 0.307 30 G HA3 -0.342 3.618 3.960 0.000 0.000 0.307 30 G C 0.785 175.714 174.900 0.048 0.000 1.226 30 G CA 0.432 45.552 45.100 0.035 0.000 0.997 30 G HN 0.559 nan 8.290 nan 0.000 0.551 31 Q N 0.864 120.704 119.800 0.066 0.000 2.403 31 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 31 Q C 1.196 177.238 176.000 0.071 0.000 0.932 31 Q CA 0.188 56.052 55.803 0.101 0.000 0.945 31 Q CB 0.176 29.019 28.738 0.176 0.000 1.045 31 Q HN 0.622 nan 8.270 nan 0.000 0.511 32 Q N 1.269 121.093 119.800 0.040 0.000 2.392 32 Q HA 0.119 4.459 4.340 0.000 0.000 0.262 32 Q C -0.481 175.533 176.000 0.023 0.000 1.003 32 Q CA 0.648 56.463 55.803 0.020 0.000 0.888 32 Q CB 0.683 29.431 28.738 0.016 0.000 1.260 32 Q HN 0.021 nan 8.270 nan 0.000 0.435 33 K N 0.677 121.085 120.400 0.013 0.000 2.123 33 K HA 0.297 4.617 4.320 0.000 0.000 0.259 33 K C -0.878 175.729 176.600 0.011 0.000 0.960 33 K CA -0.632 55.662 56.287 0.011 0.000 0.872 33 K CB 1.534 34.034 32.500 0.000 0.000 1.079 33 K HN 0.558 nan 8.250 nan 0.000 0.440 34 c N 3.805 122.406 118.600 0.003 0.000 2.252 34 c HA 0.303 4.874 4.570 0.000 0.000 0.342 34 c C -0.027 174.044 174.090 -0.031 0.000 1.110 34 c CA -0.598 55.732 56.329 0.001 0.000 1.581 34 c CB -1.700 40.809 42.510 -0.001 0.000 2.087 34 c HN 0.666 nan 8.230 nan 0.000 0.500 35 c N 6.763 125.347 118.600 -0.028 0.000 2.295 35 c HA 0.372 4.942 4.570 0.000 0.000 0.331 35 c C 0.477 174.389 174.090 -0.296 0.000 1.280 35 c CA -0.490 55.734 56.329 -0.174 0.000 1.746 35 c CB -0.099 42.349 42.510 -0.103 0.000 2.328 35 c HN 0.891 nan 8.230 nan 0.000 0.521 36 N N 1.460 119.918 118.700 -0.404 0.000 2.479 36 N HA 0.254 4.994 4.740 0.000 0.000 0.285 36 N C -1.149 173.984 175.510 -0.629 0.000 1.075 36 N CA -0.086 52.766 53.050 -0.330 0.000 0.967 36 N CB 0.701 39.084 38.487 -0.173 0.000 1.137 36 N HN 0.739 nan 8.380 nan 0.000 0.472 37 Y N 2.089 122.386 120.300 -0.006 0.000 2.696 37 Y HA 0.308 4.858 4.550 -0.000 0.000 0.255 37 Y C 1.175 177.072 175.900 -0.005 0.000 1.103 37 Y CA 0.062 58.159 58.100 -0.006 0.000 1.126 37 Y CB 0.663 39.119 38.460 -0.007 0.000 1.197 37 Y HN 0.861 nan 8.280 nan 0.000 0.574 38 G N 0.603 109.442 108.800 0.065 0.000 3.110 38 G HA2 -0.366 3.594 3.960 0.000 0.000 0.238 38 G HA3 -0.366 3.594 3.960 0.000 0.000 0.238 38 G C 1.258 176.182 174.900 0.041 0.000 1.647 38 G CA -0.012 45.116 45.100 0.047 0.000 1.146 38 G HN 0.578 nan 8.290 nan 0.000 0.545 39 c N 1.365 119.994 118.600 0.048 0.000 2.500 39 c HA 0.623 5.193 4.570 0.000 0.000 0.273 39 c C 1.032 175.150 174.090 0.048 0.000 1.428 39 c CA 1.101 57.452 56.329 0.037 0.000 1.766 39 c CB -1.257 41.270 42.510 0.030 0.000 1.817 39 c HN 0.697 nan 8.230 nan 0.000 0.543 40 K N 1.732 122.180 120.400 0.081 0.000 2.182 40 K HA 0.409 4.729 4.320 0.000 0.000 0.262 40 K C -1.466 175.203 176.600 0.116 0.000 0.957 40 K CA -0.315 56.032 56.287 0.100 0.000 0.842 40 K CB 0.662 33.240 32.500 0.131 0.000 1.099 40 K HN 0.221 nan 8.250 nan 0.000 0.438 41 D N 3.638 124.087 120.400 0.082 0.000 2.408 41 D HA 0.183 4.823 4.640 0.000 0.000 0.243 41 D C -1.087 175.266 176.300 0.088 0.000 1.075 41 D CA -0.176 53.864 54.000 0.067 0.000 0.832 41 D CB 1.895 42.710 40.800 0.025 0.000 1.162 41 D HN 0.570 nan 8.370 nan 0.000 0.515 42 E N 1.305 121.584 120.200 0.132 0.000 2.272 42 E HA 0.340 4.690 4.350 0.000 0.000 0.269 42 E C -1.034 175.626 176.600 0.099 0.000 0.877 42 E CA -0.713 55.758 56.400 0.118 0.000 0.755 42 E CB 1.540 31.339 29.700 0.164 0.000 1.192 42 E HN 0.344 nan 8.360 nan 0.000 0.422 43 c N 4.134 122.769 118.600 0.058 0.000 2.632 43 c HA 0.470 5.041 4.570 0.000 0.000 0.415 43 c C -0.066 174.051 174.090 0.044 0.000 1.332 43 c CA -0.414 55.941 56.329 0.043 0.000 1.874 43 c CB -0.757 41.769 42.510 0.026 0.000 2.596 43 c HN 0.507 nan 8.230 nan 0.000 0.590 44 R N 1.839 122.363 120.500 0.040 0.000 2.698 44 R HA 0.317 4.658 4.340 0.000 0.000 0.275 44 R C -1.311 174.985 176.300 -0.006 0.000 1.001 44 R CA -0.736 55.381 56.100 0.028 0.000 0.896 44 R CB 1.361 31.702 30.300 0.068 0.000 1.218 44 R HN 0.651 nan 8.270 nan 0.000 0.462 45 D N 3.636 124.019 120.400 -0.029 0.000 2.455 45 D HA 0.148 4.788 4.640 0.000 0.000 0.241 45 D C -1.846 174.373 176.300 -0.135 0.000 1.138 45 D CA -0.745 53.212 54.000 -0.072 0.000 0.877 45 D CB 0.565 41.324 40.800 -0.069 0.000 1.187 45 D HN 0.105 nan 8.370 nan 0.000 0.451 46 P HA 0.305 nan 4.420 nan 0.000 0.278 46 P C -0.179 176.793 177.300 -0.548 0.000 1.258 46 P CA -0.488 62.390 63.100 -0.370 0.000 0.811 46 P CB 1.085 32.496 31.700 -0.482 0.000 1.063 47 I N 1.253 121.581 120.570 -0.403 0.000 2.336 47 I HA 0.271 4.441 4.170 0.000 0.000 0.292 47 I C -0.171 175.769 176.117 -0.295 0.000 0.991 47 I CA -0.571 60.538 61.300 -0.319 0.000 1.227 47 I CB 0.313 38.241 38.000 -0.119 0.000 1.366 47 I HN 0.090 nan 8.210 nan 0.000 0.466 48 F N 5.414 125.370 119.950 0.010 0.000 2.436 48 F HA 0.358 4.886 4.527 0.000 0.000 0.340 48 F C 0.257 176.061 175.800 0.006 0.000 1.113 48 F CA -1.064 56.940 58.000 0.007 0.000 1.022 48 F CB 1.464 40.468 39.000 0.006 0.000 1.128 48 F HN -0.002 nan 8.300 nan 0.000 0.466 49 V N 3.813 123.846 119.914 0.199 0.000 2.221 49 V HA 0.529 4.649 4.120 0.000 0.000 0.258 49 V C 0.578 176.723 176.094 0.085 0.000 1.179 49 V CA -0.343 62.021 62.300 0.106 0.000 1.022 49 V CB -0.218 31.648 31.823 0.073 0.000 1.228 49 V HN 0.892 nan 8.190 nan 0.000 0.487 50 G N 0.000 108.850 108.800 0.083 0.000 5.446 50 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 50 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 50 G CA 0.000 45.129 45.100 0.048 0.000 0.502 50 G HN 0.000 nan 8.290 nan 0.000 0.925