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_M 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 0.000 174.578 174.700 -0.203 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.098 177.358 177.300 -0.066 0.000 1.227 18 P CA -0.341 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.396 32.053 31.700 -0.071 0.000 0.926 19 c N -0.433 118.161 118.600 -0.010 0.000 2.345 19 c HA 0.321 4.892 4.570 0.001 0.000 0.369 19 c C 0.860 174.966 174.090 0.026 0.000 1.273 19 c CA -0.843 55.506 56.329 0.033 0.000 2.310 19 c CB 0.897 43.465 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.031 122.964 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.001 0.000 0.307 20 V C -1.888 174.221 176.094 0.025 0.000 1.084 20 V CA -0.344 61.970 62.300 0.023 0.000 1.184 20 V CB -0.130 31.707 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.235 nan 4.420 nan 0.000 0.268 21 P C 0.356 177.668 177.300 0.020 0.000 1.208 21 P CA 1.019 64.129 63.100 0.018 0.000 0.777 21 P CB 0.444 32.151 31.700 0.012 0.000 0.875 22 A N 0.189 123.022 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.001 0.000 0.252 22 A C 0.277 177.875 177.584 0.024 0.000 1.323 22 A CA 1.214 53.263 52.037 0.019 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.080 119.140 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.001 0.000 0.274 23 E C -0.501 176.140 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.523 31.251 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.608 121.254 118.600 0.077 0.000 2.354 24 c HA 0.494 5.065 4.570 0.001 0.000 0.381 24 c C -0.404 173.797 174.090 0.185 0.000 1.240 24 c CA -0.586 55.809 56.329 0.110 0.000 2.089 24 c CB 0.490 43.045 42.510 0.075 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.474 122.437 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 0.000 0.000 0.363 25 F C 0.318 176.136 175.800 0.029 0.000 1.122 25 F CA -0.639 57.378 58.000 0.029 0.000 1.129 25 F CB 0.040 39.052 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.265 126.441 120.400 -0.374 0.000 2.339 26 D HA 0.064 4.705 4.640 0.001 0.000 0.256 26 D C 1.140 177.089 176.300 -0.586 0.000 1.214 26 D CA 0.200 53.998 54.000 -0.337 0.000 0.877 26 D CB 0.925 41.610 40.800 -0.191 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.836 124.843 121.223 -0.360 0.000 2.376 27 L HA -0.124 4.216 4.340 0.001 0.000 0.219 27 L C 2.095 178.849 176.870 -0.193 0.000 1.133 27 L CA 0.253 54.922 54.840 -0.285 0.000 0.816 27 L CB -0.090 41.910 42.059 -0.098 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.088 120.041 121.223 -0.157 0.000 2.209 28 L HA -0.004 4.337 4.340 0.001 0.000 0.207 28 L C 1.853 178.667 176.870 -0.093 0.000 1.094 28 L CA 1.401 56.183 54.840 -0.096 0.000 0.790 28 L CB 0.182 42.202 42.059 -0.066 0.000 0.932 28 L HN -0.067 nan 8.230 nan 0.000 0.447 29 V N -0.465 119.376 119.914 -0.121 0.000 3.660 29 V HA 0.186 4.306 4.120 0.001 0.000 0.276 29 V C 0.635 176.671 176.094 -0.097 0.000 1.317 29 V CA -0.151 62.115 62.300 -0.057 0.000 1.097 29 V CB -0.570 31.262 31.823 0.014 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.770 121.103 120.500 -0.278 0.000 3.416 30 R HA -0.186 4.155 4.340 0.001 0.000 0.263 30 R C -0.066 176.128 176.300 -0.176 0.000 1.053 30 R CA 0.630 56.544 56.100 -0.312 0.000 0.705 30 R CB -2.453 27.808 30.300 -0.066 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.710 117.210 119.070 -0.250 0.000 2.949 31 H HA 0.449 5.005 4.556 0.000 0.000 0.310 31 H C -0.318 175.063 175.328 0.089 0.000 1.405 31 H CA -0.537 55.517 56.048 0.011 0.000 1.253 31 H CB 2.059 31.805 29.762 -0.027 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.562 121.395 118.600 0.390 0.000 2.298 32 c HA 0.555 5.126 4.570 0.001 0.000 0.323 32 c C -0.190 173.970 174.090 0.117 0.000 1.284 32 c CA -0.598 55.888 56.329 0.262 0.000 1.577 32 c CB -0.389 42.260 42.510 0.231 0.000 2.249 32 c HN 0.431 nan 8.230 nan 0.000 0.497 33 V N 1.158 121.116 119.914 0.073 0.000 3.007 33 V HA 0.915 5.035 4.120 0.001 0.000 0.311 33 V C 0.154 176.261 176.094 0.021 0.000 1.120 33 V CA -0.936 61.374 62.300 0.016 0.000 0.980 33 V CB 1.272 33.084 31.823 -0.018 0.000 1.033 33 V HN 1.064 nan 8.190 nan 0.000 0.429 34 A N 1.251 124.075 122.820 0.007 0.000 2.561 34 A HA 0.128 4.449 4.320 0.001 0.000 0.251 34 A C 1.299 178.889 177.584 0.011 0.000 1.062 34 A CA 0.595 52.638 52.037 0.009 0.000 0.761 34 A CB -0.599 18.401 19.000 0.001 0.000 0.986 34 A HN 1.376 nan 8.150 nan 0.000 0.510 35 c N 2.617 121.228 118.600 0.018 0.000 2.413 35 c HA -0.082 4.488 4.570 0.001 0.000 0.292 35 c C 2.527 176.623 174.090 0.009 0.000 1.435 35 c CA 0.941 57.280 56.329 0.018 0.000 1.791 35 c CB -1.648 40.875 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.290 109.093 108.800 0.005 0.000 2.509 36 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 36 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 36 G C 1.448 176.347 174.900 -0.002 0.000 1.124 36 G CA 0.314 45.415 45.100 0.002 0.000 0.776 36 G HN 0.567 nan 8.290 nan 0.000 0.547 37 L N -0.697 120.523 121.223 -0.004 0.000 2.240 37 L HA 0.201 4.541 4.340 0.001 0.000 0.211 37 L C 0.144 177.009 176.870 -0.009 0.000 1.106 37 L CA 0.054 54.888 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 0.105 121.325 121.223 -0.006 0.000 2.296 38 L HA 0.346 4.687 4.340 0.001 0.000 0.286 38 L C -0.087 176.783 176.870 -0.000 0.000 1.023 38 L CA -0.060 54.777 54.840 -0.005 0.000 0.812 38 L CB 1.481 43.537 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.661 122.160 120.500 -0.001 0.000 2.215 39 R HA 0.560 4.901 4.340 0.001 0.000 0.336 39 R C -0.509 175.792 176.300 0.002 0.000 0.996 39 R CA -0.404 55.697 56.100 0.001 0.000 0.847 39 R CB 0.839 31.139 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.015 115.572 114.554 0.005 0.000 2.864 40 T HA 0.495 4.846 4.350 0.001 0.000 0.299 40 T C -1.539 173.165 174.700 0.007 0.000 1.011 40 T CA -1.455 60.650 62.100 0.007 0.000 0.975 40 T CB 1.358 70.232 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