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_h 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 0.000 174.577 174.700 -0.204 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.408 nan 4.420 nan 0.000 0.270 18 P C 0.087 177.347 177.300 -0.068 0.000 1.227 18 P CA -0.340 62.682 63.100 -0.130 0.000 0.788 18 P CB 0.391 32.049 31.700 -0.071 0.000 0.926 19 c N -0.482 118.111 118.600 -0.011 0.000 2.345 19 c HA 0.330 4.900 4.570 0.000 0.000 0.369 19 c C 0.856 174.962 174.090 0.026 0.000 1.273 19 c CA -0.846 55.503 56.329 0.033 0.000 2.310 19 c CB 0.927 43.494 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.006 122.939 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.894 174.215 176.094 0.025 0.000 1.084 20 V CA -0.346 61.968 62.300 0.023 0.000 1.184 20 V CB -0.128 31.709 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.241 nan 4.420 nan 0.000 0.268 21 P C 0.345 177.657 177.300 0.020 0.000 1.208 21 P CA 1.015 64.126 63.100 0.018 0.000 0.777 21 P CB 0.455 32.163 31.700 0.012 0.000 0.875 22 A N 0.231 123.063 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.272 177.870 177.584 0.024 0.000 1.323 22 A CA 1.200 53.248 52.037 0.019 0.000 0.957 22 A CB -2.474 16.535 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.094 119.127 120.200 0.034 0.000 2.287 23 E HA 0.528 4.878 4.350 0.000 0.000 0.274 23 E C -0.515 176.126 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.543 31.271 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.605 121.251 118.600 0.077 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.428 173.772 174.090 0.184 0.000 1.240 24 c CA -0.587 55.808 56.329 0.110 0.000 2.089 24 c CB 0.508 43.063 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.479 122.443 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 25 F C 0.324 176.141 175.800 0.029 0.000 1.122 25 F CA -0.659 57.359 58.000 0.029 0.000 1.129 25 F CB 0.049 39.061 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.323 126.500 120.400 -0.373 0.000 2.338 26 D HA 0.058 4.698 4.640 0.000 0.000 0.255 26 D C 1.154 177.111 176.300 -0.572 0.000 1.237 26 D CA 0.216 54.015 54.000 -0.334 0.000 0.883 26 D CB 0.891 41.577 40.800 -0.189 0.000 1.087 26 D HN 0.715 nan 8.370 nan 0.000 0.485 27 L N 3.844 124.853 121.223 -0.358 0.000 2.376 27 L HA -0.128 4.212 4.340 0.000 0.000 0.219 27 L C 2.092 178.846 176.870 -0.193 0.000 1.133 27 L CA 0.255 54.922 54.840 -0.288 0.000 0.816 27 L CB -0.086 41.911 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.113 120.016 121.223 -0.157 0.000 2.249 28 L HA -0.002 4.338 4.340 0.000 0.000 0.207 28 L C 1.857 178.672 176.870 -0.091 0.000 1.090 28 L CA 1.386 56.169 54.840 -0.095 0.000 0.802 28 L CB 0.186 42.205 42.059 -0.065 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.454 119.389 119.914 -0.118 0.000 3.660 29 V HA 0.184 4.304 4.120 0.000 0.000 0.276 29 V C 0.641 176.681 176.094 -0.090 0.000 1.317 29 V CA -0.142 62.127 62.300 -0.053 0.000 1.097 29 V CB -0.583 31.250 31.823 0.016 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.751 121.091 120.500 -0.267 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.066 176.136 176.300 -0.164 0.000 1.053 30 R CA 0.628 56.551 56.100 -0.295 0.000 0.705 30 R CB -2.462 27.802 30.300 -0.060 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.724 117.204 119.070 -0.236 0.000 2.949 31 H HA 0.451 5.007 4.556 0.000 0.000 0.310 31 H C -0.313 175.069 175.328 0.091 0.000 1.405 31 H CA -0.522 55.535 56.048 0.016 0.000 1.253 31 H CB 2.067 31.815 29.762 -0.024 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.523 121.358 118.600 0.391 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.201 173.960 174.090 0.118 0.000 1.284 32 c CA -0.591 55.896 56.329 0.263 0.000 1.577 32 c CB -0.330 42.320 42.510 0.233 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.100 121.058 119.914 0.073 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.138 176.245 176.094 0.022 0.000 1.120 33 V CA -0.944 61.366 62.300 0.016 0.000 0.980 33 V CB 1.262 33.075 31.823 -0.017 0.000 1.033 33 V HN 1.075 nan 8.190 nan 0.000 0.429 34 A N 1.192 124.016 122.820 0.007 0.000 2.561 34 A HA 0.128 4.448 4.320 0.000 0.000 0.251 34 A C 1.296 178.886 177.584 0.011 0.000 1.062 34 A CA 0.599 52.642 52.037 0.010 0.000 0.761 34 A CB -0.626 18.374 19.000 0.001 0.000 0.986 34 A HN 1.382 nan 8.150 nan 0.000 0.510 35 c N 2.620 121.230 118.600 0.018 0.000 2.399 35 c HA -0.084 4.486 4.570 0.000 0.000 0.296 35 c C 2.517 176.612 174.090 0.009 0.000 1.415 35 c CA 0.945 57.284 56.329 0.017 0.000 1.798 35 c CB -1.650 40.873 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.262 109.065 108.800 0.005 0.000 2.534 36 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 36 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 36 G C 1.444 176.343 174.900 -0.002 0.000 1.128 36 G CA 0.299 45.400 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.694 120.526 121.223 -0.004 0.000 2.240 37 L HA 0.206 4.546 4.340 0.000 0.000 0.211 37 L C 0.134 176.998 176.870 -0.009 0.000 1.106 37 L CA 0.050 54.884 54.840 -0.009 0.000 0.793 37 L CB -0.112 41.938 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.081 121.300 121.223 -0.006 0.000 2.296 38 L HA 0.350 4.690 4.340 0.000 0.000 0.286 38 L C -0.089 176.780 176.870 -0.001 0.000 1.023 38 L CA -0.071 54.766 54.840 -0.005 0.000 0.812 38 L CB 1.494 43.550 42.059 -0.006 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.645 122.144 120.500 -0.001 0.000 2.215 39 R HA 0.566 4.906 4.340 0.000 0.000 0.336 39 R C -0.524 175.777 176.300 0.002 0.000 0.996 39 R CA -0.407 55.694 56.100 0.001 0.000 0.847 39 R CB 0.862 31.162 30.300 -0.001 0.000 1.127 39 R HN 0.687 nan 8.270 nan 0.000 0.465 40 T N 1.009 115.566 114.554 0.005 0.000 2.864 40 T HA 0.498 4.848 4.350 0.000 0.000 0.299 40 T C -1.549 173.155 174.700 0.007 0.000 1.011 40 T CA -1.452 60.652 62.100 0.006 0.000 0.975 40 T CB 1.377 70.251 68.868 0.010 0.000 0.962 40 T HN 0.283 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000