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 2nlq_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG AAKccK 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 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.836 40.800 0.059 0.000 0.688 2 H N -0.598 118.421 119.070 -0.086 0.000 2.321 2 H HA -0.244 4.312 4.556 -0.000 0.000 0.295 2 H C 1.273 176.603 175.328 0.005 0.000 1.102 2 H CA 2.360 58.347 56.048 -0.102 0.000 1.266 2 H CB -0.082 29.679 29.762 -0.002 0.000 1.363 2 H HN 0.496 nan 8.280 nan 0.000 0.492 3 Y N 1.743 122.003 120.300 -0.066 0.000 2.114 3 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 3 Y C 2.543 178.368 175.900 -0.124 0.000 1.143 3 Y CA 1.984 60.023 58.100 -0.102 0.000 1.135 3 Y CB -0.354 38.111 38.460 0.008 0.000 0.980 3 Y HN 0.228 nan 8.280 nan 0.000 0.499 4 N N -0.410 118.374 118.700 0.140 0.000 2.223 4 N HA -0.225 4.515 4.740 -0.000 0.000 0.185 4 N C 2.033 177.491 175.510 -0.087 0.000 1.016 4 N CA 1.322 54.397 53.050 0.041 0.000 0.863 4 N CB -0.983 37.545 38.487 0.070 0.000 0.983 4 N HN 0.476 nan 8.380 nan 0.000 0.429 5 c N 0.393 118.919 118.600 -0.123 0.000 2.473 5 c HA -0.007 4.563 4.570 -0.000 0.000 0.279 5 c C 2.738 176.719 174.090 -0.183 0.000 1.250 5 c CA 0.515 56.757 56.329 -0.144 0.000 1.713 5 c CB -0.919 41.492 42.510 -0.166 0.000 2.066 5 c HN 0.199 nan 8.230 nan 0.000 0.474 6 V N 1.820 121.566 119.914 -0.281 0.000 2.407 6 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 6 V C 2.793 178.739 176.094 -0.248 0.000 1.055 6 V CA 2.408 64.542 62.300 -0.277 0.000 1.049 6 V CB -0.995 30.596 31.823 -0.387 0.000 0.662 6 V HN 0.823 nan 8.190 nan 0.000 0.455 7 S N 1.022 116.536 115.700 -0.311 0.000 2.447 7 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 7 S C 1.973 176.485 174.600 -0.148 0.000 1.006 7 S CA 1.521 59.561 58.200 -0.265 0.000 0.957 7 S CB -0.484 62.501 63.200 -0.358 0.000 0.773 7 S HN 0.739 nan 8.310 nan 0.000 0.507 8 S N -0.227 115.399 115.700 -0.123 0.000 2.528 8 S HA 0.472 4.942 4.470 -0.000 0.000 0.219 8 S C 1.578 176.137 174.600 -0.070 0.000 0.985 8 S CA 0.536 58.690 58.200 -0.078 0.000 0.914 8 S CB -0.290 62.873 63.200 -0.061 0.000 0.776 8 S HN 1.510 nan 8.310 nan 0.000 0.526 9 G N 0.011 108.760 108.800 -0.083 0.000 2.184 9 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.206 9 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.206 9 G C 0.353 175.219 174.900 -0.058 0.000 0.995 9 G CA -0.285 44.776 45.100 -0.064 0.000 0.651 9 G HN 0.998 nan 8.290 nan 0.000 0.511 10 G N -0.595 108.162 108.800 -0.072 0.000 2.547 10 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 10 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 10 G C -0.134 174.726 174.900 -0.067 0.000 1.211 10 G CA -0.261 44.802 45.100 -0.063 0.000 0.950 10 G HN 0.548 nan 8.290 nan 0.000 0.504 11 Q N -1.429 118.342 119.800 -0.048 0.000 2.348 11 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 11 Q C -1.277 174.687 176.000 -0.061 0.000 1.067 11 Q CA -0.773 55.008 55.803 -0.036 0.000 0.839 11 Q CB 2.386 31.126 28.738 0.004 0.000 1.354 11 Q HN 0.419 nan 8.270 nan 0.000 0.447 12 c N 2.631 121.197 118.600 -0.058 0.000 2.246 12 c HA 0.540 5.110 4.570 -0.000 0.000 0.329 12 c C -0.310 173.751 174.090 -0.049 0.000 1.221 12 c CA -0.519 55.718 56.329 -0.153 0.000 1.697 12 c CB -1.314 40.996 42.510 -0.332 0.000 2.312 12 c HN 0.546 nan 8.230 nan 0.000 0.509 13 L N 3.091 124.257 121.223 -0.095 0.000 2.409 13 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 13 L C -0.089 176.758 176.870 -0.039 0.000 0.980 13 L CA -0.559 54.285 54.840 0.006 0.000 0.826 13 L CB 1.548 43.625 42.059 0.030 0.000 1.268 13 L HN 0.622 nan 8.230 nan 0.000 0.407 14 Y N 0.186 120.535 120.300 0.083 0.000 2.571 14 Y HA 0.012 4.562 4.550 -0.000 0.000 0.294 14 Y C 1.472 177.398 175.900 0.044 0.000 1.141 14 Y CA 0.385 58.528 58.100 0.072 0.000 1.308 14 Y CB 0.403 38.910 38.460 0.079 0.000 1.002 14 Y HN 0.504 nan 8.280 nan 0.000 0.551 15 S N -0.684 115.107 115.700 0.152 0.000 2.719 15 S HA 0.660 5.130 4.470 -0.000 0.000 0.285 15 S C 0.108 174.737 174.600 0.049 0.000 1.137 15 S CA -0.672 57.583 58.200 0.092 0.000 1.012 15 S CB 0.628 63.875 63.200 0.077 0.000 1.134 15 S HN 0.222 nan 8.310 nan 0.000 0.544 16 A N 0.355 123.195 122.820 0.034 0.000 2.520 16 A HA 0.190 4.510 4.320 -0.000 0.000 0.235 16 A C 0.321 177.911 177.584 0.010 0.000 1.065 16 A CA -0.190 51.856 52.037 0.015 0.000 0.764 16 A CB -0.597 18.408 19.000 0.007 0.000 1.002 16 A HN 0.833 nan 8.150 nan 0.000 0.502 17 c N 4.401 123.001 118.600 -0.001 0.000 2.634 17 c HA 0.320 4.890 4.570 -0.000 0.000 0.418 17 c C -1.212 172.875 174.090 -0.005 0.000 1.373 17 c CA -0.568 55.761 56.329 -0.001 0.000 1.756 17 c CB -0.748 41.758 42.510 -0.006 0.000 2.589 17 c HN 0.751 nan 8.230 nan 0.000 0.602 18 P HA 0.098 nan 4.420 nan 0.000 0.270 18 P C 0.053 177.335 177.300 -0.030 0.000 1.223 18 P CA -0.162 62.939 63.100 0.002 0.000 0.785 18 P CB 0.517 32.241 31.700 0.040 0.000 0.923 19 I N 1.437 121.943 120.570 -0.106 0.000 2.932 19 I HA -0.156 4.014 4.170 -0.000 0.000 0.295 19 I C 0.462 176.433 176.117 -0.242 0.000 1.227 19 I CA 0.512 61.629 61.300 -0.305 0.000 1.429 19 I CB -0.481 37.212 38.000 -0.512 0.000 1.339 19 I HN 0.548 nan 8.210 nan 0.000 0.589 20 F N 1.567 121.516 119.950 -0.003 0.000 2.409 20 F HA -0.269 4.258 4.527 0.000 0.000 0.528 20 F C 0.713 176.509 175.800 -0.008 0.000 0.522 20 F CA 0.867 58.864 58.000 -0.005 0.000 1.406 20 F CB -1.731 37.266 39.000 -0.004 0.000 2.113 20 F HN 0.722 nan 8.300 nan 0.000 0.260 21 T N -0.807 113.811 114.554 0.107 0.000 2.907 21 T HA 0.800 5.150 4.350 -0.000 0.000 0.290 21 T C -0.702 174.012 174.700 0.022 0.000 1.066 21 T CA -0.495 61.644 62.100 0.064 0.000 1.012 21 T CB 3.366 72.266 68.868 0.054 0.000 1.184 21 T HN 0.360 nan 8.240 nan 0.000 0.522 22 K N 0.498 120.904 120.400 0.011 0.000 2.533 22 K HA 0.609 4.929 4.320 -0.000 0.000 0.272 22 K C -0.941 175.653 176.600 -0.010 0.000 0.985 22 K CA -1.186 55.099 56.287 -0.003 0.000 0.876 22 K CB 2.028 34.526 32.500 -0.003 0.000 1.452 22 K HN 0.694 nan 8.250 nan 0.000 0.439 23 I N 1.845 122.405 120.570 -0.016 0.000 2.618 23 I HA -0.104 4.066 4.170 -0.000 0.000 0.284 23 I C 0.158 176.261 176.117 -0.023 0.000 1.146 23 I CA 0.272 61.558 61.300 -0.024 0.000 1.425 23 I CB 0.513 38.499 38.000 -0.023 0.000 1.383 23 I HN 0.606 nan 8.210 nan 0.000 0.562 24 Q N 6.099 125.880 119.800 -0.031 0.000 2.164 24 Q HA 0.366 4.706 4.340 -0.000 0.000 0.226 24 Q C 0.294 176.274 176.000 -0.033 0.000 0.813 24 Q CA 0.303 56.088 55.803 -0.029 0.000 0.978 24 Q CB 1.692 30.412 28.738 -0.030 0.000 1.149 24 Q HN 0.977 nan 8.270 nan 0.000 0.489 25 G N 0.927 109.702 108.800 -0.042 0.000 2.356 25 G HA2 0.149 4.109 3.960 -0.000 0.000 0.266 25 G HA3 0.149 4.109 3.960 -0.000 0.000 0.266 25 G C -1.033 173.827 174.900 -0.067 0.000 1.312 25 G CA -0.069 45.004 45.100 -0.046 0.000 0.922 25 G HN 0.104 nan 8.290 nan 0.000 0.480 26 T N -3.033 111.474 114.554 -0.079 0.000 2.865 26 T HA 0.755 5.105 4.350 -0.000 0.000 0.294 26 T C -0.545 174.056 174.700 -0.166 0.000 1.119 26 T CA -0.265 61.766 62.100 -0.114 0.000 1.007 26 T CB 1.644 70.466 68.868 -0.078 0.000 1.225 26 T HN 1.465 nan 8.240 nan 0.000 0.515 27 c N 0.124 118.561 118.600 -0.272 0.000 2.994 27 c HA 0.709 5.279 4.570 -0.000 0.000 0.304 27 c C -1.006 172.887 174.090 -0.329 0.000 1.273 27 c CA -0.828 55.240 56.329 -0.435 0.000 1.537 27 c CB -0.183 41.795 42.510 -0.887 0.000 2.001 27 c HN 1.112 nan 8.230 nan 0.000 0.471 28 Y N 0.827 121.124 120.300 -0.004 0.000 3.091 28 Y HA -0.204 4.346 4.550 0.000 0.000 0.189 28 Y C 0.957 176.866 175.900 0.014 0.000 1.520 28 Y CA -0.041 58.059 58.100 -0.000 0.000 1.121 28 Y CB -1.098 37.359 38.460 -0.005 0.000 1.411 28 Y HN 0.880 nan 8.280 nan 0.000 0.459 29 R N -1.131 119.452 120.500 0.138 0.000 3.416 29 R HA -0.233 4.107 4.340 -0.000 0.000 0.263 29 R C 1.121 177.460 176.300 0.065 0.000 1.053 29 R CA 1.542 57.695 56.100 0.088 0.000 0.705 29 R CB -2.015 28.340 30.300 0.091 0.000 1.124 29 R HN 1.651 nan 8.270 nan 0.000 0.444 30 G N -2.349 106.469 108.800 0.030 0.000 2.179 30 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 30 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 30 G C 0.866 175.774 174.900 0.012 0.000 0.977 30 G CA 0.712 45.816 45.100 0.007 0.000 0.641 30 G HN 0.857 nan 8.290 nan 0.000 0.533 31 A N -0.717 122.130 122.820 0.044 0.000 2.081 31 A HA 0.787 5.107 4.320 -0.000 0.000 0.214 31 A C 1.469 179.023 177.584 -0.051 0.000 1.158 31 A CA 1.895 53.989 52.037 0.095 0.000 0.724 31 A CB -0.002 19.156 19.000 0.263 0.000 0.826 31 A HN 2.062 nan 8.150 nan 0.000 0.463 32 A N -0.465 122.199 122.820 -0.261 0.000 2.386 32 A HA 0.674 4.994 4.320 -0.000 0.000 0.308 32 A C -0.401 177.024 177.584 -0.265 0.000 1.128 32 A CA -0.710 51.051 52.037 -0.459 0.000 0.789 32 A CB 0.822 19.263 19.000 -0.932 0.000 1.325 32 A HN 0.232 nan 8.150 nan 0.000 0.437 33 K N -0.277 120.001 120.400 -0.203 0.000 2.144 33 K HA 0.385 4.705 4.320 -0.000 0.000 0.270 33 K C -0.724 175.782 176.600 -0.156 0.000 1.005 33 K CA -0.277 55.929 56.287 -0.136 0.000 0.932 33 K CB 1.432 33.887 32.500 -0.075 0.000 1.021 33 K HN 0.607 nan 8.250 nan 0.000 0.462 34 c N 4.255 122.779 118.600 -0.127 0.000 2.256 34 c HA 0.322 4.892 4.570 -0.000 0.000 0.333 34 c C -0.081 173.967 174.090 -0.069 0.000 1.183 34 c CA -0.684 55.579 56.329 -0.110 0.000 1.692 34 c CB -1.495 40.952 42.510 -0.105 0.000 2.274 34 c HN 0.704 nan 8.230 nan 0.000 0.509 35 c N 6.954 125.521 118.600 -0.055 0.000 2.273 35 c HA 0.581 5.151 4.570 -0.000 0.000 0.328 35 c C 0.324 174.401 174.090 -0.021 0.000 1.275 35 c CA -0.424 55.889 56.329 -0.028 0.000 1.704 35 c CB -0.343 42.159 42.510 -0.012 0.000 2.326 35 c HN 0.953 nan 8.230 nan 0.000 0.517 36 K N 0.000 120.392 120.400 -0.013 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 -0.020 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543