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_P 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 -0.117 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.093 177.351 177.300 -0.069 0.000 1.227 18 P CA -0.341 62.681 63.100 -0.130 0.000 0.788 18 P CB 0.394 32.050 31.700 -0.072 0.000 0.926 19 c N -0.476 118.116 118.600 -0.014 0.000 2.345 19 c HA 0.330 4.900 4.570 -0.000 0.000 0.369 19 c C 0.861 174.965 174.090 0.024 0.000 1.273 19 c CA -0.850 55.497 56.329 0.030 0.000 2.310 19 c CB 0.893 43.458 42.510 0.092 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 2.979 122.911 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.896 174.213 176.094 0.024 0.000 1.084 20 V CA -0.351 61.962 62.300 0.022 0.000 1.184 20 V CB -0.127 31.710 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.242 nan 4.420 nan 0.000 0.269 21 P C 0.338 177.650 177.300 0.019 0.000 1.215 21 P CA 1.010 64.120 63.100 0.017 0.000 0.780 21 P CB 0.455 32.162 31.700 0.012 0.000 0.898 22 A N 0.213 123.045 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 -0.000 0.000 0.252 22 A C 0.265 177.863 177.584 0.023 0.000 1.323 22 A CA 1.191 53.239 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 -1.117 119.103 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 23 E C -0.514 176.126 176.600 0.067 0.000 0.896 23 E CA -0.391 56.036 56.400 0.045 0.000 0.788 23 E CB 1.555 31.283 29.700 0.047 0.000 1.244 23 E HN 0.530 nan 8.360 nan 0.000 0.408 24 c N 2.572 121.218 118.600 0.077 0.000 2.423 24 c HA 0.502 5.072 4.570 -0.000 0.000 0.378 24 c C -0.450 173.751 174.090 0.185 0.000 1.244 24 c CA -0.592 55.803 56.329 0.110 0.000 1.978 24 c CB 0.536 43.091 42.510 0.075 0.000 2.252 24 c HN 0.729 nan 8.230 nan 0.000 0.526 25 F N 2.482 122.445 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 4.527 0.000 0.000 0.363 25 F C 0.315 176.132 175.800 0.029 0.000 1.122 25 F CA -0.660 57.357 58.000 0.029 0.000 1.129 25 F CB 0.045 39.057 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.285 126.470 120.400 -0.358 0.000 2.339 26 D HA 0.061 4.701 4.640 -0.000 0.000 0.256 26 D C 1.143 177.101 176.300 -0.569 0.000 1.214 26 D CA 0.206 54.010 54.000 -0.327 0.000 0.877 26 D CB 0.901 41.590 40.800 -0.185 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.840 124.849 121.223 -0.357 0.000 2.376 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 27 L C 2.082 178.835 176.870 -0.196 0.000 1.133 27 L CA 0.242 54.907 54.840 -0.292 0.000 0.816 27 L CB -0.088 41.909 42.059 -0.104 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.114 120.015 121.223 -0.158 0.000 2.249 28 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 28 L C 1.859 178.674 176.870 -0.092 0.000 1.090 28 L CA 1.381 56.163 54.840 -0.096 0.000 0.802 28 L CB 0.190 42.210 42.059 -0.065 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.449 119.394 119.914 -0.118 0.000 3.660 29 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 29 V C 0.634 176.671 176.094 -0.094 0.000 1.317 29 V CA -0.144 62.124 62.300 -0.053 0.000 1.097 29 V CB -0.585 31.248 31.823 0.017 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.764 121.102 120.500 -0.270 0.000 3.416 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.263 30 R C -0.068 176.132 176.300 -0.168 0.000 1.053 30 R CA 0.627 56.547 56.100 -0.302 0.000 0.705 30 R CB -2.458 27.802 30.300 -0.068 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.736 117.196 119.070 -0.229 0.000 2.949 31 H HA 0.457 5.013 4.556 -0.000 0.000 0.310 31 H C -0.319 175.071 175.328 0.102 0.000 1.405 31 H CA -0.516 55.545 56.048 0.022 0.000 1.253 31 H CB 2.071 31.820 29.762 -0.021 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.490 121.325 118.600 0.392 0.000 2.298 32 c HA 0.569 5.139 4.570 -0.000 0.000 0.323 32 c C -0.216 173.945 174.090 0.119 0.000 1.284 32 c CA -0.588 55.899 56.329 0.264 0.000 1.577 32 c CB -0.272 42.376 42.510 0.231 0.000 2.249 32 c HN 0.436 nan 8.230 nan 0.000 0.497 33 V N 1.091 121.050 119.914 0.075 0.000 3.007 33 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 33 V C 0.135 176.242 176.094 0.022 0.000 1.120 33 V CA -0.937 61.373 62.300 0.018 0.000 0.980 33 V CB 1.263 33.077 31.823 -0.015 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.144 123.968 122.820 0.007 0.000 2.561 34 A HA 0.140 4.460 4.320 -0.000 0.000 0.251 34 A C 1.291 178.882 177.584 0.011 0.000 1.062 34 A CA 0.589 52.632 52.037 0.010 0.000 0.761 34 A CB -0.580 18.421 19.000 0.001 0.000 0.986 34 A HN 1.375 nan 8.150 nan 0.000 0.510 35 c N 2.606 121.217 118.600 0.018 0.000 2.413 35 c HA -0.079 4.491 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 0.932 57.272 56.329 0.018 0.000 1.791 35 c CB -1.639 40.884 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.283 109.086 108.800 0.006 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 1.443 176.342 174.900 -0.002 0.000 1.124 36 G CA 0.313 45.414 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.715 120.506 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 37 L C 0.121 176.986 176.870 -0.009 0.000 1.106 37 L CA 0.038 54.873 54.840 -0.009 0.000 0.793 37 L CB -0.096 41.954 42.059 -0.014 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.111 121.331 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.091 176.779 176.870 -0.000 0.000 1.023 38 L CA -0.073 54.764 54.840 -0.005 0.000 0.812 38 L CB 1.493 43.549 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.656 122.155 120.500 -0.001 0.000 2.215 39 R HA 0.553 4.893 4.340 -0.000 0.000 0.337 39 R C -0.503 175.798 176.300 0.002 0.000 1.010 39 R CA -0.400 55.701 56.100 0.001 0.000 0.871 39 R CB 0.803 31.102 30.300 -0.000 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 0.998 115.555 114.554 0.005 0.000 2.833 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 40 T C -1.521 173.183 174.700 0.007 0.000 1.015 40 T CA -1.461 60.643 62.100 0.007 0.000 0.963 40 T CB 1.344 70.218 68.868 0.010 0.000 0.955 40 T HN 0.281 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