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_U 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 0.402 nan 4.420 nan 0.000 0.270 18 P C 0.093 177.352 177.300 -0.068 0.000 1.221 18 P CA -0.340 62.683 63.100 -0.129 0.000 0.788 18 P CB 0.391 32.048 31.700 -0.070 0.000 0.904 19 c N -0.477 118.117 118.600 -0.011 0.000 2.345 19 c HA 0.327 4.897 4.570 0.000 0.000 0.369 19 c C 0.860 174.965 174.090 0.026 0.000 1.273 19 c CA -0.845 55.503 56.329 0.032 0.000 2.310 19 c CB 0.917 43.483 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.015 122.948 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 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 -0.353 61.961 62.300 0.023 0.000 1.184 20 V CB -0.116 31.721 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.239 nan 4.420 nan 0.000 0.268 21 P C 0.340 177.652 177.300 0.020 0.000 1.208 21 P CA 1.012 64.123 63.100 0.018 0.000 0.777 21 P CB 0.453 32.160 31.700 0.012 0.000 0.875 22 A N 0.241 123.073 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.269 177.867 177.584 0.023 0.000 1.323 22 A CA 1.195 53.243 52.037 0.019 0.000 0.957 22 A CB -2.476 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 -1.081 119.139 120.200 0.033 0.000 2.287 23 E HA 0.524 4.874 4.350 0.000 0.000 0.274 23 E C -0.508 176.132 176.600 0.067 0.000 0.896 23 E CA -0.397 56.031 56.400 0.045 0.000 0.788 23 E CB 1.515 31.244 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.604 121.250 118.600 0.077 0.000 2.354 24 c HA 0.496 5.066 4.570 0.000 0.000 0.381 24 c C -0.410 173.791 174.090 0.184 0.000 1.240 24 c CA -0.591 55.804 56.329 0.110 0.000 2.089 24 c CB 0.502 43.056 42.510 0.074 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.489 122.452 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 25 F C 0.326 176.144 175.800 0.029 0.000 1.122 25 F CA -0.646 57.371 58.000 0.029 0.000 1.129 25 F CB 0.033 39.045 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.280 126.455 120.400 -0.376 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.144 177.094 176.300 -0.583 0.000 1.214 26 D CA 0.199 53.996 54.000 -0.339 0.000 0.877 26 D CB 0.919 41.604 40.800 -0.191 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.841 124.847 121.223 -0.362 0.000 2.376 27 L HA -0.123 4.217 4.340 0.000 0.000 0.219 27 L C 2.085 178.839 176.870 -0.193 0.000 1.133 27 L CA 0.247 54.914 54.840 -0.288 0.000 0.816 27 L CB -0.080 41.918 42.059 -0.101 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.127 120.001 121.223 -0.158 0.000 2.249 28 L HA 0.004 4.344 4.340 0.000 0.000 0.207 28 L C 1.832 178.647 176.870 -0.092 0.000 1.090 28 L CA 1.371 56.154 54.840 -0.096 0.000 0.802 28 L CB 0.208 42.228 42.059 -0.066 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.447 119.396 119.914 -0.119 0.000 3.660 29 V HA 0.191 4.311 4.120 0.000 0.000 0.276 29 V C 0.626 176.666 176.094 -0.091 0.000 1.317 29 V CA -0.165 62.102 62.300 -0.053 0.000 1.097 29 V CB -0.568 31.265 31.823 0.016 0.000 0.863 29 V HN 0.433 nan 8.190 nan 0.000 0.438 30 R N 0.793 121.132 120.500 -0.268 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.065 176.140 176.300 -0.159 0.000 1.053 30 R CA 0.635 56.558 56.100 -0.294 0.000 0.705 30 R CB -2.453 27.813 30.300 -0.058 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.729 117.198 119.070 -0.238 0.000 2.949 31 H HA 0.448 5.004 4.556 0.000 0.000 0.310 31 H C -0.315 175.070 175.328 0.094 0.000 1.405 31 H CA -0.525 55.533 56.048 0.017 0.000 1.253 31 H CB 2.070 31.818 29.762 -0.023 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.528 121.363 118.600 0.392 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.189 173.971 174.090 0.117 0.000 1.284 32 c CA -0.583 55.904 56.329 0.264 0.000 1.577 32 c CB -0.337 42.311 42.510 0.231 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.110 121.068 119.914 0.073 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.134 176.241 176.094 0.021 0.000 1.120 33 V CA -0.950 61.360 62.300 0.016 0.000 0.980 33 V CB 1.259 33.071 31.823 -0.018 0.000 1.033 33 V HN 1.071 nan 8.190 nan 0.000 0.429 34 A N 1.133 123.957 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 0.000 0.000 0.251 34 A C 1.300 178.890 177.584 0.011 0.000 1.062 34 A CA 0.595 52.637 52.037 0.009 0.000 0.761 34 A CB -0.612 18.388 19.000 0.001 0.000 0.986 34 A HN 1.378 nan 8.150 nan 0.000 0.510 35 c N 2.611 121.222 118.600 0.018 0.000 2.399 35 c HA -0.088 4.482 4.570 0.000 0.000 0.296 35 c C 2.534 176.629 174.090 0.009 0.000 1.415 35 c CA 0.951 57.290 56.329 0.017 0.000 1.798 35 c CB -1.644 40.879 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.296 109.099 108.800 0.005 0.000 2.509 36 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 36 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 36 G C 1.446 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.320 45.421 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.716 120.504 121.223 -0.005 0.000 2.240 37 L HA 0.205 4.545 4.340 0.000 0.000 0.211 37 L C 0.143 177.007 176.870 -0.009 0.000 1.106 37 L CA 0.043 54.877 54.840 -0.010 0.000 0.793 37 L CB -0.113 41.937 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.114 121.333 121.223 -0.006 0.000 2.296 38 L HA 0.346 4.686 4.340 0.000 0.000 0.286 38 L C -0.082 176.787 176.870 -0.001 0.000 1.023 38 L CA -0.056 54.781 54.840 -0.006 0.000 0.812 38 L CB 1.487 43.542 42.059 -0.006 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.663 122.162 120.500 -0.002 0.000 2.215 39 R HA 0.552 4.892 4.340 0.000 0.000 0.337 39 R C -0.506 175.795 176.300 0.002 0.000 1.010 39 R CA -0.400 55.701 56.100 0.001 0.000 0.871 39 R CB 0.815 31.114 30.300 -0.001 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 1.006 115.563 114.554 0.005 0.000 2.833 40 T HA 0.495 4.845 4.350 0.000 0.000 0.297 40 T C -1.526 173.178 174.700 0.007 0.000 1.015 40 T CA -1.458 60.646 62.100 0.006 0.000 0.963 40 T CB 1.349 70.223 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