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_A 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 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 H N -0.426 118.600 119.070 -0.073 0.000 2.352 2 H HA -0.189 4.279 4.556 -0.147 0.000 0.299 2 H C 1.168 176.503 175.328 0.011 0.000 1.097 2 H CA 1.931 57.923 56.048 -0.092 0.000 1.311 2 H CB -0.053 29.715 29.762 0.009 0.000 1.377 2 H HN 0.496 nan 8.280 nan 0.000 0.504 3 Y N 1.912 122.202 120.300 -0.018 0.000 2.097 3 Y HA -0.236 4.228 4.550 -0.144 0.000 0.282 3 Y C 2.385 178.212 175.900 -0.122 0.000 1.152 3 Y CA 2.144 60.207 58.100 -0.061 0.000 1.136 3 Y CB -0.409 38.067 38.460 0.026 0.000 0.975 3 Y HN 0.208 nan 8.280 nan 0.000 0.498 4 N N -0.542 118.210 118.700 0.087 0.000 2.223 4 N HA -0.215 4.439 4.740 -0.145 0.000 0.185 4 N C 2.062 177.490 175.510 -0.137 0.000 1.016 4 N CA 1.317 54.358 53.050 -0.016 0.000 0.863 4 N CB -1.043 37.475 38.487 0.052 0.000 0.983 4 N HN 0.494 nan 8.380 nan 0.000 0.429 5 c N -0.024 118.474 118.600 -0.169 0.000 2.496 5 c HA 0.011 4.494 4.570 -0.145 0.000 0.281 5 c C 2.623 176.570 174.090 -0.238 0.000 1.250 5 c CA 0.603 56.818 56.329 -0.190 0.000 1.717 5 c CB -0.873 41.510 42.510 -0.211 0.000 2.082 5 c HN 0.224 nan 8.230 nan 0.000 0.472 6 V N 2.007 121.701 119.914 -0.367 0.000 2.453 6 V HA -0.106 3.927 4.120 -0.145 0.000 0.247 6 V C 2.728 178.647 176.094 -0.291 0.000 1.048 6 V CA 2.163 64.259 62.300 -0.341 0.000 1.049 6 V CB -0.981 30.558 31.823 -0.472 0.000 0.672 6 V HN 0.810 nan 8.190 nan 0.000 0.457 7 S N 1.356 116.828 115.700 -0.380 0.000 2.442 7 S HA -0.071 4.313 4.470 -0.145 0.000 0.236 7 S C 1.788 176.262 174.600 -0.210 0.000 1.007 7 S CA 1.228 59.220 58.200 -0.346 0.000 0.965 7 S CB -0.350 62.508 63.200 -0.571 0.000 0.773 7 S HN 0.584 nan 8.310 nan 0.000 0.504 8 A N 0.316 123.030 122.820 -0.177 0.000 2.275 8 A HA 0.614 4.847 4.320 -0.145 0.000 0.212 8 A C 1.673 179.201 177.584 -0.094 0.000 1.201 8 A CA 0.439 52.408 52.037 -0.114 0.000 0.843 8 A CB -0.775 18.169 19.000 -0.093 0.000 0.873 8 A HN 1.517 nan 8.150 nan 0.000 0.492 9 G N -1.743 106.993 108.800 -0.106 0.000 2.157 9 G HA2 -0.023 3.850 3.960 -0.145 0.000 0.239 9 G HA3 -0.023 3.850 3.960 -0.145 0.000 0.239 9 G C 0.707 175.566 174.900 -0.069 0.000 0.982 9 G CA 0.205 45.259 45.100 -0.078 0.000 0.650 9 G HN 1.306 nan 8.290 nan 0.000 0.527 10 G N -0.874 107.872 108.800 -0.089 0.000 2.599 10 G HA2 0.557 4.431 3.960 -0.145 0.000 0.264 10 G HA3 0.557 4.431 3.960 -0.145 0.000 0.264 10 G C -0.106 174.744 174.900 -0.084 0.000 1.200 10 G CA -0.204 44.848 45.100 -0.080 0.000 0.896 10 G HN 0.458 nan 8.290 nan 0.000 0.536 11 Q N -1.350 118.410 119.800 -0.066 0.000 2.342 11 Q HA 0.351 4.605 4.340 -0.145 0.000 0.267 11 Q C -1.133 174.813 176.000 -0.090 0.000 1.038 11 Q CA -0.656 55.115 55.803 -0.053 0.000 0.832 11 Q CB 2.492 31.221 28.738 -0.015 0.000 1.323 11 Q HN 0.467 nan 8.270 nan 0.000 0.448 12 c N 3.548 122.089 118.600 -0.097 0.000 2.281 12 c HA 0.510 4.994 4.570 -0.145 0.000 0.336 12 c C -0.218 173.802 174.090 -0.116 0.000 1.217 12 c CA -0.443 55.750 56.329 -0.227 0.000 1.730 12 c CB -1.262 40.969 42.510 -0.466 0.000 2.338 12 c HN 0.547 nan 8.230 nan 0.000 0.521 13 L N 3.071 124.205 121.223 -0.148 0.000 2.408 13 L HA 0.350 4.603 4.340 -0.145 0.000 0.268 13 L C -0.082 176.738 176.870 -0.083 0.000 0.986 13 L CA -0.579 54.234 54.840 -0.046 0.000 0.820 13 L CB 1.598 43.662 42.059 0.008 0.000 1.303 13 L HN 0.605 nan 8.230 nan 0.000 0.411 14 Y N -0.005 120.344 120.300 0.082 0.000 2.457 14 Y HA 0.027 4.526 4.550 -0.084 0.000 0.292 14 Y C 1.372 177.297 175.900 0.041 0.000 1.125 14 Y CA 0.415 58.557 58.100 0.071 0.000 1.254 14 Y CB 0.482 38.989 38.460 0.078 0.000 1.012 14 Y HN 0.524 nan 8.280 nan 0.000 0.555 15 S N -1.102 114.701 115.700 0.171 0.000 2.786 15 S HA 0.711 5.095 4.470 -0.145 0.000 0.302 15 S C -0.155 174.477 174.600 0.053 0.000 1.080 15 S CA -0.650 57.609 58.200 0.098 0.000 0.925 15 S CB 0.524 63.776 63.200 0.086 0.000 1.325 15 S HN 0.144 nan 8.310 nan 0.000 0.576 16 A N 0.314 123.155 122.820 0.035 0.000 2.466 16 A HA 0.322 4.555 4.320 -0.145 0.000 0.238 16 A C 0.281 177.870 177.584 0.009 0.000 1.074 16 A CA -0.164 51.882 52.037 0.015 0.000 0.774 16 A CB -0.624 18.380 19.000 0.007 0.000 1.015 16 A HN 0.784 nan 8.150 nan 0.000 0.498 17 c N 2.903 121.501 118.600 -0.003 0.000 2.604 17 c HA 0.522 5.005 4.570 -0.145 0.000 0.396 17 c C -1.105 172.978 174.090 -0.013 0.000 1.282 17 c CA -0.549 55.776 56.329 -0.007 0.000 2.292 17 c CB -0.115 42.388 42.510 -0.012 0.000 2.633 17 c HN 0.831 nan 8.230 nan 0.000 0.620 18 P HA 0.236 nan 4.420 nan 0.000 0.277 18 P C -0.246 177.029 177.300 -0.041 0.000 1.271 18 P CA -0.409 62.682 63.100 -0.014 0.000 0.795 18 P CB 0.549 32.255 31.700 0.011 0.000 1.101 19 I N 0.426 120.943 120.570 -0.089 0.000 2.815 19 I HA -0.112 3.971 4.170 -0.145 0.000 0.291 19 I C 0.297 176.337 176.117 -0.129 0.000 1.209 19 I CA 0.351 61.498 61.300 -0.254 0.000 1.431 19 I CB -0.626 37.130 38.000 -0.407 0.000 1.351 19 I HN 0.460 nan 8.210 nan 0.000 0.585 20 F N 2.188 122.134 119.950 -0.006 0.000 2.795 20 F HA -0.252 4.184 4.527 -0.152 0.000 0.297 20 F C 0.565 176.358 175.800 -0.012 0.000 0.699 20 F CA 0.653 58.647 58.000 -0.009 0.000 1.384 20 F CB -2.064 36.931 39.000 -0.009 0.000 1.672 20 F HN 0.684 nan 8.300 nan 0.000 0.345 21 T N -1.623 112.985 114.554 0.089 0.000 2.901 21 T HA 0.826 5.089 4.350 -0.145 0.000 0.293 21 T C -0.619 174.091 174.700 0.015 0.000 1.084 21 T CA -0.502 61.628 62.100 0.050 0.000 1.008 21 T CB 3.529 72.417 68.868 0.033 0.000 1.170 21 T HN 0.366 nan 8.240 nan 0.000 0.509 22 K N 0.536 120.940 120.400 0.008 0.000 2.499 22 K HA 0.646 4.880 4.320 -0.145 0.000 0.277 22 K C -0.998 175.595 176.600 -0.012 0.000 1.025 22 K CA -1.257 55.028 56.287 -0.004 0.000 0.900 22 K CB 1.356 33.855 32.500 -0.001 0.000 1.494 22 K HN 0.558 nan 8.250 nan 0.000 0.442 23 I N 2.088 122.649 120.570 -0.016 0.000 2.587 23 I HA -0.046 4.037 4.170 -0.145 0.000 0.284 23 I C -0.306 175.797 176.117 -0.023 0.000 1.134 23 I CA 0.496 61.782 61.300 -0.023 0.000 1.410 23 I CB 0.209 38.197 38.000 -0.019 0.000 1.392 23 I HN 0.422 nan 8.210 nan 0.000 0.545 24 Q N 6.001 125.781 119.800 -0.032 0.000 3.255 24 Q HA 0.475 4.728 4.340 -0.145 0.000 0.231 24 Q C 0.061 176.037 176.000 -0.041 0.000 0.935 24 Q CA -0.502 55.283 55.803 -0.030 0.000 0.714 24 Q CB 1.828 30.550 28.738 -0.027 0.000 1.345 24 Q HN 0.981 nan 8.270 nan 0.000 0.463 25 G N 1.171 109.948 108.800 -0.037 0.000 2.660 25 G HA2 -0.188 3.685 3.960 -0.145 0.000 0.247 25 G HA3 -0.188 3.685 3.960 -0.145 0.000 0.247 25 G C -0.279 174.583 174.900 -0.062 0.000 1.328 25 G CA -0.381 44.693 45.100 -0.043 0.000 0.884 25 G HN 0.643 nan 8.290 nan 0.000 0.531 26 T N -3.210 111.301 114.554 -0.073 0.000 2.864 26 T HA 0.778 5.041 4.350 -0.145 0.000 0.289 26 T C -0.212 174.392 174.700 -0.161 0.000 1.082 26 T CA 0.010 62.048 62.100 -0.103 0.000 1.009 26 T CB 1.966 70.797 68.868 -0.061 0.000 1.234 26 T HN 1.708 nan 8.240 nan 0.000 0.526 27 c N 0.090 118.535 118.600 -0.258 0.000 3.080 27 c HA 0.706 5.189 4.570 -0.145 0.000 0.307 27 c C -1.079 172.854 174.090 -0.262 0.000 1.311 27 c CA -0.748 55.327 56.329 -0.423 0.000 1.533 27 c CB -0.085 41.840 42.510 -0.975 0.000 1.970 27 c HN 1.105 nan 8.230 nan 0.000 0.467 28 Y N 1.255 121.555 120.300 0.001 0.000 3.038 28 Y HA -0.210 4.310 4.550 -0.050 0.000 0.176 28 Y C 0.998 176.919 175.900 0.033 0.000 1.628 28 Y CA 0.038 58.144 58.100 0.010 0.000 1.020 28 Y CB -0.996 37.455 38.460 -0.014 0.000 1.423 28 Y HN 0.898 nan 8.280 nan 0.000 0.418 29 R N -1.546 119.052 120.500 0.163 0.000 3.651 29 R HA -0.234 4.019 4.340 -0.145 0.000 0.292 29 R C 1.111 177.462 176.300 0.085 0.000 1.161 29 R CA 1.555 57.718 56.100 0.106 0.000 0.787 29 R CB -2.103 28.261 30.300 0.106 0.000 1.249 29 R HN 1.692 nan 8.270 nan 0.000 0.476 30 G N -0.715 108.122 108.800 0.060 0.000 2.179 30 G HA2 -0.384 3.489 3.960 -0.145 0.000 0.260 30 G HA3 -0.384 3.489 3.960 -0.145 0.000 0.260 30 G C 0.865 175.795 174.900 0.050 0.000 0.977 30 G CA 0.749 45.869 45.100 0.034 0.000 0.641 30 G HN 0.452 nan 8.290 nan 0.000 0.533 31 K N -0.042 120.418 120.400 0.099 0.000 2.356 31 K HA 0.521 4.754 4.320 -0.145 0.000 0.195 31 K C 1.297 177.977 176.600 0.134 0.000 1.037 31 K CA 0.834 57.221 56.287 0.167 0.000 1.014 31 K CB 0.530 33.203 32.500 0.289 0.000 0.815 31 K HN 0.604 nan 8.250 nan 0.000 0.507 32 A N 1.269 124.043 122.820 -0.078 0.000 2.350 32 A HA 0.516 4.749 4.320 -0.145 0.000 0.318 32 A C -0.734 176.727 177.584 -0.204 0.000 1.132 32 A CA -0.786 51.063 52.037 -0.313 0.000 0.811 32 A CB 1.019 19.559 19.000 -0.767 0.000 1.313 32 A HN -0.153 nan 8.150 nan 0.000 0.454 33 K N -0.168 120.128 120.400 -0.173 0.000 2.098 33 K HA 0.396 4.629 4.320 -0.145 0.000 0.258 33 K C -0.598 175.905 176.600 -0.162 0.000 0.973 33 K CA -0.513 55.699 56.287 -0.126 0.000 0.898 33 K CB 1.364 33.824 32.500 -0.066 0.000 1.057 33 K HN 0.646 nan 8.250 nan 0.000 0.447 34 c N 2.864 121.383 118.600 -0.134 0.000 2.325 34 c HA 0.368 4.851 4.570 -0.145 0.000 0.347 34 c C 0.050 174.091 174.090 -0.082 0.000 1.263 34 c CA -0.560 55.693 56.329 -0.128 0.000 1.806 34 c CB -1.215 41.222 42.510 -0.121 0.000 2.405 34 c HN 0.683 nan 8.230 nan 0.000 0.537 35 c N 8.073 126.631 118.600 -0.070 0.000 2.273 35 c HA 0.707 5.190 4.570 -0.145 0.000 0.328 35 c C 0.185 174.254 174.090 -0.034 0.000 1.275 35 c CA -0.474 55.831 56.329 -0.040 0.000 1.704 35 c CB -0.701 41.793 42.510 -0.025 0.000 2.326 35 c HN 0.966 nan 8.230 nan 0.000 0.517 36 K N 0.000 120.386 120.400 -0.023 0.000 2.780 36 K HA 0.000 4.233 4.320 -0.145 0.000 0.191 36 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 36 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543