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 2nlg_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TEIQGTcYRG 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 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.849 40.800 0.082 0.000 0.688 2 H N -0.472 118.579 119.070 -0.030 0.000 2.352 2 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 2 H C 1.187 176.529 175.328 0.022 0.000 1.097 2 H CA 2.009 58.030 56.048 -0.046 0.000 1.311 2 H CB -0.059 29.750 29.762 0.078 0.000 1.377 2 H HN 0.515 nan 8.280 nan 0.000 0.504 3 Y N 1.980 122.271 120.300 -0.015 0.000 2.097 3 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 3 Y C 2.392 178.220 175.900 -0.121 0.000 1.152 3 Y CA 2.125 60.189 58.100 -0.059 0.000 1.136 3 Y CB -0.368 38.111 38.460 0.032 0.000 0.975 3 Y HN 0.211 nan 8.280 nan 0.000 0.498 4 N N -0.429 118.325 118.700 0.090 0.000 2.188 4 N HA -0.218 4.521 4.740 -0.000 0.000 0.184 4 N C 2.068 177.496 175.510 -0.135 0.000 1.018 4 N CA 1.364 54.415 53.050 0.002 0.000 0.858 4 N CB -1.107 37.420 38.487 0.066 0.000 0.989 4 N HN 0.481 nan 8.380 nan 0.000 0.426 5 c N 0.351 118.851 118.600 -0.167 0.000 2.496 5 c HA 0.003 4.573 4.570 -0.000 0.000 0.281 5 c C 2.721 176.667 174.090 -0.240 0.000 1.250 5 c CA 0.554 56.770 56.329 -0.188 0.000 1.717 5 c CB -0.897 41.492 42.510 -0.202 0.000 2.082 5 c HN 0.212 nan 8.230 nan 0.000 0.472 6 V N 2.025 121.717 119.914 -0.369 0.000 2.427 6 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 6 V C 2.732 178.649 176.094 -0.296 0.000 1.051 6 V CA 2.302 64.399 62.300 -0.337 0.000 1.048 6 V CB -0.966 30.590 31.823 -0.445 0.000 0.666 6 V HN 0.826 nan 8.190 nan 0.000 0.456 7 S N 1.123 116.583 115.700 -0.400 0.000 2.442 7 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 7 S C 1.884 176.354 174.600 -0.216 0.000 1.007 7 S CA 1.455 59.435 58.200 -0.366 0.000 0.965 7 S CB -0.521 62.310 63.200 -0.614 0.000 0.773 7 S HN 0.736 nan 8.310 nan 0.000 0.504 8 S N -0.206 115.386 115.700 -0.181 0.000 2.556 8 S HA 0.499 4.968 4.470 -0.000 0.000 0.216 8 S C 1.507 176.051 174.600 -0.092 0.000 0.970 8 S CA 0.393 58.526 58.200 -0.112 0.000 0.912 8 S CB -0.288 62.858 63.200 -0.090 0.000 0.790 8 S HN 1.487 nan 8.310 nan 0.000 0.504 9 G N 0.322 109.058 108.800 -0.107 0.000 2.157 9 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.239 9 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.239 9 G C 0.436 175.295 174.900 -0.068 0.000 0.982 9 G CA -0.216 44.837 45.100 -0.078 0.000 0.650 9 G HN 1.057 nan 8.290 nan 0.000 0.527 10 G N -0.812 107.936 108.800 -0.086 0.000 2.572 10 G HA2 0.540 4.500 3.960 -0.000 0.000 0.261 10 G HA3 0.540 4.500 3.960 -0.000 0.000 0.261 10 G C -0.042 174.810 174.900 -0.081 0.000 1.197 10 G CA -0.185 44.869 45.100 -0.076 0.000 0.870 10 G HN 0.473 nan 8.290 nan 0.000 0.548 11 Q N -1.188 118.576 119.800 -0.061 0.000 2.309 11 Q HA 0.339 4.678 4.340 -0.000 0.000 0.264 11 Q C -0.992 174.953 176.000 -0.092 0.000 1.008 11 Q CA -0.632 55.142 55.803 -0.048 0.000 0.853 11 Q CB 2.348 31.082 28.738 -0.006 0.000 1.314 11 Q HN 0.461 nan 8.270 nan 0.000 0.448 12 c N 3.803 122.333 118.600 -0.117 0.000 2.322 12 c HA 0.452 5.022 4.570 -0.000 0.000 0.343 12 c C -0.147 173.857 174.090 -0.144 0.000 1.190 12 c CA -0.497 55.670 56.329 -0.271 0.000 1.704 12 c CB -1.401 40.748 42.510 -0.601 0.000 2.293 12 c HN 0.537 nan 8.230 nan 0.000 0.523 13 L N 2.952 124.089 121.223 -0.144 0.000 2.362 13 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 13 L C -0.028 176.799 176.870 -0.072 0.000 1.002 13 L CA -0.619 54.207 54.840 -0.024 0.000 0.818 13 L CB 1.434 43.505 42.059 0.021 0.000 1.298 13 L HN 0.581 nan 8.230 nan 0.000 0.420 14 Y N -0.348 119.992 120.300 0.068 0.000 2.523 14 Y HA -0.020 4.531 4.550 0.000 0.000 0.279 14 Y C 1.783 177.704 175.900 0.035 0.000 1.139 14 Y CA -0.006 58.130 58.100 0.060 0.000 1.296 14 Y CB 0.281 38.785 38.460 0.073 0.000 1.045 14 Y HN 0.649 nan 8.280 nan 0.000 0.538 15 S N 0.599 116.401 115.700 0.170 0.000 2.655 15 S HA 0.616 5.086 4.470 -0.000 0.000 0.265 15 S C 0.497 175.129 174.600 0.052 0.000 1.240 15 S CA -0.711 57.546 58.200 0.096 0.000 0.986 15 S CB 1.029 64.275 63.200 0.076 0.000 0.985 15 S HN 0.252 nan 8.310 nan 0.000 0.562 16 A N -0.062 122.778 122.820 0.034 0.000 2.492 16 A HA 0.322 4.641 4.320 -0.000 0.000 0.236 16 A C 0.564 178.151 177.584 0.005 0.000 1.078 16 A CA -0.495 51.549 52.037 0.012 0.000 0.773 16 A CB -0.807 18.196 19.000 0.005 0.000 1.023 16 A HN 0.962 nan 8.150 nan 0.000 0.504 17 c N 3.546 122.142 118.600 -0.006 0.000 2.648 17 c HA 0.379 4.949 4.570 -0.000 0.000 0.419 17 c C -1.139 172.941 174.090 -0.016 0.000 1.352 17 c CA -0.511 55.812 56.329 -0.010 0.000 1.816 17 c CB -0.732 41.768 42.510 -0.015 0.000 2.598 17 c HN 0.752 nan 8.230 nan 0.000 0.598 18 P HA 0.242 nan 4.420 nan 0.000 0.277 18 P C -0.209 177.050 177.300 -0.068 0.000 1.271 18 P CA -0.399 62.686 63.100 -0.024 0.000 0.795 18 P CB 0.396 32.102 31.700 0.011 0.000 1.101 19 I N 0.323 120.799 120.570 -0.156 0.000 2.932 19 I HA -0.122 4.048 4.170 -0.000 0.000 0.295 19 I C 1.328 177.224 176.117 -0.368 0.000 1.227 19 I CA 0.726 61.787 61.300 -0.399 0.000 1.429 19 I CB -1.494 36.105 38.000 -0.669 0.000 1.339 19 I HN 0.593 nan 8.210 nan 0.000 0.589 20 F N 0.419 120.366 119.950 -0.005 0.000 2.656 20 F HA -0.249 4.278 4.527 -0.001 0.000 0.381 20 F C 0.742 176.535 175.800 -0.011 0.000 0.603 20 F CA 0.773 58.768 58.000 -0.007 0.000 1.335 20 F CB -1.832 37.164 39.000 -0.007 0.000 1.836 20 F HN 0.645 nan 8.300 nan 0.000 0.290 21 T N -2.381 112.223 114.554 0.084 0.000 2.906 21 T HA 0.832 5.182 4.350 -0.000 0.000 0.295 21 T C -0.707 173.999 174.700 0.011 0.000 1.075 21 T CA -0.612 61.518 62.100 0.050 0.000 1.005 21 T CB 3.450 72.343 68.868 0.041 0.000 1.136 21 T HN 0.205 nan 8.240 nan 0.000 0.498 22 E N 0.424 120.626 120.200 0.004 0.000 2.429 22 E HA 0.498 4.847 4.350 -0.000 0.000 0.276 22 E C -0.613 175.977 176.600 -0.015 0.000 0.953 22 E CA -1.044 55.352 56.400 -0.008 0.000 0.787 22 E CB 2.322 32.019 29.700 -0.005 0.000 1.307 22 E HN 0.655 nan 8.360 nan 0.000 0.458 23 I N 1.914 122.472 120.570 -0.020 0.000 2.618 23 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 23 I C 0.171 176.272 176.117 -0.028 0.000 1.146 23 I CA 0.825 62.109 61.300 -0.028 0.000 1.425 23 I CB 0.156 38.140 38.000 -0.027 0.000 1.383 23 I HN 0.305 nan 8.210 nan 0.000 0.562 24 Q N 5.643 125.421 119.800 -0.037 0.000 3.180 24 Q HA 0.390 4.730 4.340 -0.000 0.000 0.317 24 Q C 0.080 176.054 176.000 -0.044 0.000 0.824 24 Q CA -0.333 55.449 55.803 -0.035 0.000 0.926 24 Q CB 1.593 30.310 28.738 -0.036 0.000 1.487 24 Q HN 1.043 nan 8.270 nan 0.000 0.389 25 G N 1.085 109.860 108.800 -0.042 0.000 2.582 25 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.222 25 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.222 25 G C -0.259 174.601 174.900 -0.067 0.000 1.311 25 G CA -0.354 44.719 45.100 -0.046 0.000 0.915 25 G HN 0.491 nan 8.290 nan 0.000 0.528 26 T N -3.091 111.418 114.554 -0.074 0.000 2.864 26 T HA 0.789 5.139 4.350 -0.000 0.000 0.289 26 T C -0.102 174.508 174.700 -0.149 0.000 1.082 26 T CA 0.055 62.091 62.100 -0.107 0.000 1.009 26 T CB 1.883 70.708 68.868 -0.071 0.000 1.234 26 T HN 1.752 nan 8.240 nan 0.000 0.526 27 c N -0.286 118.169 118.600 -0.243 0.000 3.154 27 c HA 0.707 5.277 4.570 -0.000 0.000 0.312 27 c C -0.949 173.015 174.090 -0.210 0.000 1.349 27 c CA -0.860 55.268 56.329 -0.335 0.000 1.518 27 c CB -0.159 41.867 42.510 -0.807 0.000 1.934 27 c HN 1.116 nan 8.230 nan 0.000 0.462 28 Y N 0.685 120.976 120.300 -0.015 0.000 3.128 28 Y HA -0.210 4.340 4.550 -0.000 0.000 0.187 28 Y C 0.890 176.787 175.900 -0.005 0.000 1.597 28 Y CA 0.034 58.120 58.100 -0.024 0.000 1.183 28 Y CB -1.093 37.323 38.460 -0.073 0.000 1.454 28 Y HN 0.888 nan 8.280 nan 0.000 0.460 29 R N -1.631 118.955 120.500 0.144 0.000 3.525 29 R HA -0.242 4.098 4.340 -0.000 0.000 0.276 29 R C 1.117 177.456 176.300 0.065 0.000 1.116 29 R CA 1.513 57.666 56.100 0.088 0.000 0.745 29 R CB -2.175 28.175 30.300 0.084 0.000 1.185 29 R HN 1.635 nan 8.270 nan 0.000 0.454 30 G N -0.803 108.020 108.800 0.037 0.000 2.184 30 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 30 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 30 G C 0.985 175.890 174.900 0.008 0.000 0.975 30 G CA 0.668 45.774 45.100 0.010 0.000 0.642 30 G HN 0.339 nan 8.290 nan 0.000 0.536 31 K N 0.226 120.649 120.400 0.038 0.000 2.296 31 K HA 0.429 4.748 4.320 -0.000 0.000 0.200 31 K C 1.390 177.931 176.600 -0.099 0.000 1.048 31 K CA 1.177 57.503 56.287 0.066 0.000 0.966 31 K CB 0.080 32.721 32.500 0.236 0.000 0.754 31 K HN 0.884 nan 8.250 nan 0.000 0.466 32 A N 1.218 123.874 122.820 -0.273 0.000 2.354 32 A HA 0.515 4.835 4.320 -0.000 0.000 0.321 32 A C -0.618 176.807 177.584 -0.264 0.000 1.125 32 A CA -0.647 51.115 52.037 -0.457 0.000 0.799 32 A CB 1.158 19.704 19.000 -0.756 0.000 1.293 32 A HN -0.005 nan 8.150 nan 0.000 0.452 33 K N -0.124 120.153 120.400 -0.204 0.000 2.118 33 K HA 0.415 4.735 4.320 -0.000 0.000 0.267 33 K C -0.707 175.793 176.600 -0.167 0.000 0.991 33 K CA -0.345 55.858 56.287 -0.139 0.000 0.916 33 K CB 1.535 33.987 32.500 -0.079 0.000 1.041 33 K HN 0.611 nan 8.250 nan 0.000 0.455 34 c N 3.213 121.732 118.600 -0.136 0.000 2.285 34 c HA 0.413 4.983 4.570 -0.000 0.000 0.335 34 c C -0.209 173.831 174.090 -0.083 0.000 1.267 34 c CA -0.504 55.748 56.329 -0.128 0.000 1.762 34 c CB -1.204 41.236 42.510 -0.118 0.000 2.365 34 c HN 0.746 nan 8.230 nan 0.000 0.527 35 c N 6.700 125.258 118.600 -0.069 0.000 2.345 35 c HA 0.746 5.316 4.570 -0.000 0.000 0.323 35 c C 0.044 174.117 174.090 -0.029 0.000 1.276 35 c CA -0.494 55.812 56.329 -0.039 0.000 1.543 35 c CB 0.253 42.749 42.510 -0.024 0.000 2.211 35 c HN 1.002 nan 8.230 nan 0.000 0.493 36 K N 0.000 120.389 120.400 -0.018 0.000 2.780 36 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 36 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 36 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543