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 1p0t_1_L DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTP 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.580 174.700 -0.200 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 17 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 18 P HA 0.408 nan 4.420 nan 0.000 0.270 18 P C 0.093 177.355 177.300 -0.064 0.000 1.227 18 P CA -0.342 62.682 63.100 -0.126 0.000 0.788 18 P CB 0.393 32.051 31.700 -0.070 0.000 0.926 19 c N -0.465 118.130 118.600 -0.008 0.000 2.345 19 c HA 0.330 4.900 4.570 0.000 0.000 0.369 19 c C 0.864 174.970 174.090 0.027 0.000 1.273 19 c CA -0.847 55.503 56.329 0.035 0.000 2.310 19 c CB 0.893 43.461 42.510 0.097 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 2.967 122.900 119.914 0.032 0.000 2.901 20 V HA 0.092 4.212 4.120 0.000 0.000 0.307 20 V C -1.898 174.211 176.094 0.025 0.000 1.084 20 V CA -0.353 61.961 62.300 0.023 0.000 1.184 20 V CB -0.137 31.701 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.243 nan 4.420 nan 0.000 0.269 21 P C 0.347 177.659 177.300 0.020 0.000 1.215 21 P CA 1.014 64.125 63.100 0.018 0.000 0.780 21 P CB 0.455 32.162 31.700 0.012 0.000 0.898 22 A N 0.196 123.028 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.275 177.873 177.584 0.023 0.000 1.323 22 A CA 1.197 53.245 52.037 0.019 0.000 0.957 22 A CB -2.476 16.532 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.074 119.146 120.200 0.033 0.000 2.287 23 E HA 0.531 4.881 4.350 0.000 0.000 0.274 23 E C -0.510 176.130 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.547 31.276 29.700 0.047 0.000 1.244 23 E HN 0.524 nan 8.360 nan 0.000 0.408 24 c N 2.612 121.258 118.600 0.076 0.000 2.354 24 c HA 0.498 5.068 4.570 0.000 0.000 0.381 24 c C -0.437 173.762 174.090 0.183 0.000 1.240 24 c CA -0.596 55.798 56.329 0.109 0.000 2.089 24 c CB 0.517 43.072 42.510 0.074 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.465 122.428 119.950 0.022 0.000 2.371 25 F HA 0.286 4.813 4.527 0.000 0.000 0.363 25 F C 0.309 176.127 175.800 0.029 0.000 1.122 25 F CA -0.627 57.391 58.000 0.029 0.000 1.129 25 F CB 0.067 39.079 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.275 126.448 120.400 -0.378 0.000 2.339 26 D HA 0.068 4.708 4.640 0.000 0.000 0.256 26 D C 1.113 177.071 176.300 -0.570 0.000 1.214 26 D CA 0.193 53.993 54.000 -0.333 0.000 0.877 26 D CB 0.923 41.608 40.800 -0.190 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.836 124.849 121.223 -0.349 0.000 2.376 27 L HA -0.114 4.226 4.340 0.000 0.000 0.219 27 L C 2.069 178.827 176.870 -0.187 0.000 1.133 27 L CA 0.228 54.902 54.840 -0.276 0.000 0.816 27 L CB -0.070 41.934 42.059 -0.092 0.000 0.933 27 L HN 0.421 nan 8.230 nan 0.000 0.449 28 L N -1.160 119.971 121.223 -0.154 0.000 2.249 28 L HA 0.009 4.349 4.340 0.000 0.000 0.207 28 L C 1.842 178.658 176.870 -0.090 0.000 1.090 28 L CA 1.353 56.137 54.840 -0.093 0.000 0.802 28 L CB 0.214 42.235 42.059 -0.064 0.000 0.947 28 L HN -0.072 nan 8.230 nan 0.000 0.453 29 V N -0.439 119.404 119.914 -0.118 0.000 3.660 29 V HA 0.187 4.307 4.120 0.000 0.000 0.276 29 V C 0.621 176.658 176.094 -0.094 0.000 1.317 29 V CA -0.154 62.113 62.300 -0.054 0.000 1.097 29 V CB -0.579 31.253 31.823 0.014 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.802 121.140 120.500 -0.271 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.082 176.108 176.300 -0.184 0.000 1.053 30 R CA 0.624 56.540 56.100 -0.307 0.000 0.705 30 R CB -2.450 27.809 30.300 -0.068 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.744 117.171 119.070 -0.257 0.000 2.949 31 H HA 0.449 5.005 4.556 0.000 0.000 0.310 31 H C -0.325 175.049 175.328 0.077 0.000 1.405 31 H CA -0.518 55.531 56.048 0.002 0.000 1.253 31 H CB 2.066 31.810 29.762 -0.031 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.511 121.339 118.600 0.381 0.000 2.298 32 c HA 0.567 5.137 4.570 0.000 0.000 0.323 32 c C -0.191 173.967 174.090 0.113 0.000 1.284 32 c CA -0.592 55.891 56.329 0.256 0.000 1.577 32 c CB -0.313 42.335 42.510 0.229 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.104 121.060 119.914 0.070 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.138 176.244 176.094 0.020 0.000 1.120 33 V CA -0.938 61.371 62.300 0.014 0.000 0.980 33 V CB 1.253 33.065 31.823 -0.019 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.218 124.042 122.820 0.006 0.000 2.561 34 A HA 0.134 4.454 4.320 0.000 0.000 0.251 34 A C 1.295 178.885 177.584 0.010 0.000 1.062 34 A CA 0.597 52.639 52.037 0.009 0.000 0.761 34 A CB -0.572 18.428 19.000 0.000 0.000 0.986 34 A HN 1.379 nan 8.150 nan 0.000 0.510 35 c N 2.611 121.221 118.600 0.018 0.000 2.413 35 c HA -0.077 4.493 4.570 0.000 0.000 0.292 35 c C 2.526 176.622 174.090 0.009 0.000 1.435 35 c CA 0.929 57.268 56.329 0.017 0.000 1.791 35 c CB -1.641 40.882 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.277 109.081 108.800 0.005 0.000 2.509 36 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 36 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 36 G C 1.445 176.343 174.900 -0.002 0.000 1.124 36 G CA 0.316 45.417 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.716 120.504 121.223 -0.005 0.000 2.240 37 L HA 0.212 4.552 4.340 0.000 0.000 0.211 37 L C 0.126 176.991 176.870 -0.009 0.000 1.106 37 L CA 0.036 54.870 54.840 -0.009 0.000 0.793 37 L CB -0.095 41.955 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.121 121.341 121.223 -0.006 0.000 2.296 38 L HA 0.346 4.686 4.340 0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.067 54.770 54.840 -0.005 0.000 0.812 38 L CB 1.487 43.542 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.673 122.172 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.507 175.794 176.300 0.002 0.000 0.996 39 R CA -0.399 55.702 56.100 0.001 0.000 0.847 39 R CB 0.811 31.110 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.014 115.571 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 0.000 0.000 0.299 40 T C -1.542 173.162 174.700 0.007 0.000 1.011 40 T CA -1.457 60.647 62.100 0.007 0.000 0.975 40 T CB 1.367 70.241 68.868 0.010 0.000 0.962 40 T HN 0.284 nan 8.240 nan 0.000 0.448 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000