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_k 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 0.000 174.579 174.700 -0.202 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.411 nan 4.420 nan 0.000 0.270 18 P C 0.087 177.347 177.300 -0.067 0.000 1.227 18 P CA -0.344 62.679 63.100 -0.128 0.000 0.788 18 P CB 0.393 32.050 31.700 -0.071 0.000 0.926 19 c N -0.491 118.103 118.600 -0.011 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.850 174.955 174.090 0.026 0.000 1.273 19 c CA -0.846 55.503 56.329 0.033 0.000 2.310 19 c CB 0.912 43.479 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.022 122.955 119.914 0.031 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.893 174.216 176.094 0.024 0.000 1.084 20 V CA -0.345 61.969 62.300 0.023 0.000 1.184 20 V CB -0.125 31.712 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.350 177.662 177.300 0.019 0.000 1.208 21 P CA 1.019 64.129 63.100 0.018 0.000 0.777 21 P CB 0.446 32.154 31.700 0.012 0.000 0.875 22 A N 0.214 123.046 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.271 177.869 177.584 0.023 0.000 1.323 22 A CA 1.209 53.257 52.037 0.018 0.000 0.957 22 A CB -2.475 16.533 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.097 119.123 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.523 176.117 176.600 0.066 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.534 31.262 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.622 121.268 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.423 173.778 174.090 0.184 0.000 1.240 24 c CA -0.598 55.797 56.329 0.109 0.000 2.089 24 c CB 0.505 43.059 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.502 122.466 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 0.000 0.000 0.363 25 F C 0.329 176.146 175.800 0.029 0.000 1.122 25 F CA -0.631 57.387 58.000 0.029 0.000 1.129 25 F CB 0.046 39.059 39.000 0.020 0.000 1.173 25 F HN 0.519 nan 8.300 nan 0.000 0.489 26 D N 6.264 126.441 120.400 -0.373 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.137 177.093 176.300 -0.573 0.000 1.214 26 D CA 0.200 54.001 54.000 -0.332 0.000 0.877 26 D CB 0.927 41.614 40.800 -0.189 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.845 124.856 121.223 -0.352 0.000 2.376 27 L HA -0.124 4.216 4.340 0.000 0.000 0.219 27 L C 2.094 178.849 176.870 -0.192 0.000 1.133 27 L CA 0.249 54.919 54.840 -0.282 0.000 0.816 27 L CB -0.085 41.916 42.059 -0.097 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.078 120.051 121.223 -0.155 0.000 2.162 28 L HA -0.004 4.336 4.340 0.000 0.000 0.205 28 L C 1.857 178.672 176.870 -0.092 0.000 1.086 28 L CA 1.409 56.192 54.840 -0.095 0.000 0.778 28 L CB 0.174 42.194 42.059 -0.065 0.000 0.928 28 L HN -0.068 nan 8.230 nan 0.000 0.446 29 V N -0.409 119.434 119.914 -0.118 0.000 3.660 29 V HA 0.184 4.304 4.120 0.000 0.000 0.276 29 V C 0.616 176.654 176.094 -0.092 0.000 1.317 29 V CA -0.153 62.115 62.300 -0.054 0.000 1.097 29 V CB -0.600 31.233 31.823 0.016 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.815 121.153 120.500 -0.270 0.000 3.333 30 R HA -0.186 4.154 4.340 0.000 0.000 0.256 30 R C -0.074 176.124 176.300 -0.170 0.000 1.010 30 R CA 0.629 56.546 56.100 -0.306 0.000 0.680 30 R CB -2.440 27.821 30.300 -0.065 0.000 1.102 30 R HN 0.594 nan 8.270 nan 0.000 0.440 31 H N -1.726 117.196 119.070 -0.246 0.000 2.949 31 H HA 0.451 5.007 4.556 -0.000 0.000 0.310 31 H C -0.329 175.053 175.328 0.091 0.000 1.405 31 H CA -0.527 55.528 56.048 0.012 0.000 1.253 31 H CB 2.066 31.812 29.762 -0.026 0.000 1.932 31 H HN 0.155 nan 8.280 nan 0.000 0.602 32 c N 2.525 121.357 118.600 0.387 0.000 2.298 32 c HA 0.565 5.135 4.570 0.000 0.000 0.323 32 c C -0.202 173.957 174.090 0.114 0.000 1.284 32 c CA -0.595 55.890 56.329 0.259 0.000 1.577 32 c CB -0.331 42.317 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 0.071 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.142 176.248 176.094 0.020 0.000 1.120 33 V CA -0.939 61.369 62.300 0.014 0.000 0.980 33 V CB 1.267 33.078 31.823 -0.019 0.000 1.033 33 V HN 1.073 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 0.128 4.448 4.320 0.000 0.000 0.251 34 A C 1.298 178.888 177.584 0.010 0.000 1.062 34 A CA 0.598 52.640 52.037 0.009 0.000 0.761 34 A CB -0.621 18.380 19.000 0.000 0.000 0.986 34 A HN 1.380 nan 8.150 nan 0.000 0.510 35 c N 2.627 121.238 118.600 0.018 0.000 2.399 35 c HA -0.086 4.484 4.570 0.000 0.000 0.296 35 c C 2.526 176.621 174.090 0.009 0.000 1.415 35 c CA 0.946 57.285 56.329 0.017 0.000 1.798 35 c CB -1.655 40.868 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.293 109.096 108.800 0.005 0.000 2.509 36 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 36 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 36 G C 1.447 176.346 174.900 -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 -0.694 120.527 121.223 -0.004 0.000 2.240 37 L HA 0.202 4.542 4.340 0.000 0.000 0.211 37 L C 0.140 177.004 176.870 -0.009 0.000 1.106 37 L CA 0.041 54.876 54.840 -0.009 0.000 0.793 37 L CB -0.119 41.931 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.117 121.336 121.223 -0.006 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.076 176.794 176.870 -0.000 0.000 1.023 38 L CA -0.055 54.782 54.840 -0.005 0.000 0.812 38 L CB 1.475 43.531 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.664 122.163 120.500 -0.001 0.000 2.215 39 R HA 0.554 4.894 4.340 0.000 0.000 0.336 39 R C -0.507 175.795 176.300 0.002 0.000 0.996 39 R CA -0.399 55.701 56.100 0.001 0.000 0.847 39 R CB 0.815 31.115 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.015 115.572 114.554 0.005 0.000 2.833 40 T HA 0.495 4.845 4.350 0.000 0.000 0.297 40 T C -1.529 173.175 174.700 0.007 0.000 1.015 40 T CA -1.456 60.648 62.100 0.007 0.000 0.963 40 T CB 1.349 70.223 68.868 0.010 0.000 0.955 40 T HN 0.283 nan 8.240 nan 0.000 0.449 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000