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_T 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 -0.205 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 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.090 177.349 177.300 -0.070 0.000 1.221 18 P CA -0.341 62.681 63.100 -0.131 0.000 0.788 18 P CB 0.392 32.048 31.700 -0.072 0.000 0.904 19 c N -0.486 118.106 118.600 -0.014 0.000 2.345 19 c HA 0.329 4.899 4.570 -0.000 0.000 0.369 19 c C 0.854 174.958 174.090 0.024 0.000 1.273 19 c CA -0.842 55.505 56.329 0.030 0.000 2.310 19 c CB 0.923 43.488 42.510 0.092 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.010 122.942 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.896 174.212 176.094 0.024 0.000 1.084 20 V CA -0.351 61.962 62.300 0.022 0.000 1.184 20 V CB -0.117 31.720 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.239 nan 4.420 nan 0.000 0.268 21 P C 0.347 177.658 177.300 0.019 0.000 1.208 21 P CA 1.018 64.128 63.100 0.017 0.000 0.777 21 P CB 0.457 32.164 31.700 0.012 0.000 0.875 22 A N 0.265 123.097 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.023 0.000 1.323 22 A CA 1.192 53.240 52.037 0.018 0.000 0.957 22 A CB -2.475 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.065 119.155 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 23 E C -0.505 176.135 176.600 0.067 0.000 0.896 23 E CA -0.397 56.030 56.400 0.045 0.000 0.788 23 E CB 1.525 31.253 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.621 121.267 118.600 0.076 0.000 2.354 24 c HA 0.496 5.066 4.570 -0.000 0.000 0.381 24 c C -0.421 173.780 174.090 0.185 0.000 1.240 24 c CA -0.590 55.805 56.329 0.110 0.000 2.089 24 c CB 0.503 43.058 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.484 122.447 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.319 176.137 175.800 0.029 0.000 1.122 25 F CA -0.654 57.364 58.000 0.029 0.000 1.129 25 F CB 0.047 39.060 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.287 126.472 120.400 -0.358 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.145 177.100 176.300 -0.575 0.000 1.214 26 D CA 0.202 54.006 54.000 -0.328 0.000 0.877 26 D CB 0.918 41.607 40.800 -0.185 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.852 121.223 -0.358 0.000 2.376 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 27 L C 2.097 178.849 176.870 -0.197 0.000 1.133 27 L CA 0.252 54.918 54.840 -0.291 0.000 0.816 27 L CB -0.086 41.911 42.059 -0.103 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.078 120.050 121.223 -0.158 0.000 2.162 28 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 28 L C 1.864 178.678 176.870 -0.093 0.000 1.086 28 L CA 1.410 56.192 54.840 -0.096 0.000 0.778 28 L CB 0.172 42.192 42.059 -0.066 0.000 0.928 28 L HN -0.067 nan 8.230 nan 0.000 0.446 29 V N -0.480 119.363 119.914 -0.119 0.000 3.660 29 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 29 V C 0.636 176.673 176.094 -0.094 0.000 1.317 29 V CA -0.143 62.125 62.300 -0.054 0.000 1.097 29 V CB -0.579 31.255 31.823 0.017 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.767 121.103 120.500 -0.273 0.000 3.416 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.263 30 R C -0.073 176.126 176.300 -0.169 0.000 1.053 30 R CA 0.626 56.541 56.100 -0.308 0.000 0.705 30 R CB -2.460 27.799 30.300 -0.068 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.727 117.202 119.070 -0.235 0.000 2.949 31 H HA 0.454 5.010 4.556 0.000 0.000 0.310 31 H C -0.314 175.074 175.328 0.100 0.000 1.405 31 H CA -0.522 55.538 56.048 0.020 0.000 1.253 31 H CB 2.063 31.812 29.762 -0.022 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.499 121.334 118.600 0.392 0.000 2.298 32 c HA 0.570 5.140 4.570 -0.000 0.000 0.323 32 c C -0.203 173.957 174.090 0.116 0.000 1.284 32 c CA -0.588 55.899 56.329 0.263 0.000 1.577 32 c CB -0.300 42.348 42.510 0.230 0.000 2.249 32 c HN 0.436 nan 8.230 nan 0.000 0.497 33 V N 1.071 121.029 119.914 0.074 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.126 176.233 176.094 0.022 0.000 1.120 33 V CA -0.945 61.365 62.300 0.017 0.000 0.980 33 V CB 1.259 33.073 31.823 -0.016 0.000 1.033 33 V HN 1.080 nan 8.190 nan 0.000 0.429 34 A N 1.153 123.978 122.820 0.007 0.000 2.561 34 A HA 0.133 4.453 4.320 -0.000 0.000 0.251 34 A C 1.295 178.886 177.584 0.011 0.000 1.062 34 A CA 0.600 52.642 52.037 0.010 0.000 0.761 34 A CB -0.624 18.376 19.000 0.001 0.000 0.986 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 c N 2.618 121.229 118.600 0.018 0.000 2.399 35 c HA -0.085 4.485 4.570 -0.000 0.000 0.296 35 c C 2.520 176.616 174.090 0.009 0.000 1.415 35 c CA 0.949 57.289 56.329 0.018 0.000 1.798 35 c CB -1.648 40.875 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.261 109.064 108.800 0.006 0.000 2.534 36 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 36 G HA3 -0.066 3.894 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 0.301 45.402 45.100 0.002 0.000 0.784 36 G HN 0.569 nan 8.290 nan 0.000 0.542 37 L N -0.704 120.516 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 37 L C 0.136 177.001 176.870 -0.009 0.000 1.106 37 L CA 0.051 54.886 54.840 -0.009 0.000 0.793 37 L CB -0.108 41.942 42.059 -0.014 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.099 121.319 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.061 54.776 54.840 -0.005 0.000 0.812 38 L CB 1.489 43.545 42.059 -0.005 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.660 122.160 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.336 39 R C -0.505 175.797 176.300 0.002 0.000 0.996 39 R CA -0.399 55.702 56.100 0.001 0.000 0.847 39 R CB 0.828 31.128 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.021 115.578 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 40 T C -1.536 173.169 174.700 0.007 0.000 1.011 40 T CA -1.454 60.650 62.100 0.007 0.000 0.975 40 T CB 1.355 70.229 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