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_9 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 0.000 174.579 174.700 -0.202 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 0.410 nan 4.420 nan 0.000 0.270 18 P C 0.086 177.347 177.300 -0.066 0.000 1.227 18 P CA -0.341 62.682 63.100 -0.127 0.000 0.788 18 P CB 0.396 32.054 31.700 -0.070 0.000 0.926 19 c N -0.461 118.133 118.600 -0.009 0.000 2.345 19 c HA 0.327 4.897 4.570 0.000 0.000 0.369 19 c C 0.853 174.959 174.090 0.026 0.000 1.273 19 c CA -0.842 55.507 56.329 0.033 0.000 2.310 19 c CB 0.920 43.487 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.022 122.955 119.914 0.031 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.892 174.217 176.094 0.025 0.000 1.084 20 V CA -0.345 61.968 62.300 0.023 0.000 1.184 20 V CB -0.118 31.719 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.350 177.661 177.300 0.020 0.000 1.208 21 P CA 1.014 64.124 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 0.200 123.032 122.820 0.020 0.000 2.952 22 A HA -0.235 4.085 4.320 0.000 0.000 0.252 22 A C 0.274 177.872 177.584 0.023 0.000 1.323 22 A CA 1.216 53.264 52.037 0.019 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.606 nan 8.150 nan 0.000 0.799 23 E N -1.089 119.131 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 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 -0.401 56.026 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 2.609 121.255 118.600 0.076 0.000 2.354 24 c HA 0.496 5.066 4.570 0.000 0.000 0.381 24 c C -0.414 173.786 174.090 0.183 0.000 1.240 24 c CA -0.586 55.808 56.329 0.109 0.000 2.089 24 c CB 0.502 43.057 42.510 0.074 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.489 122.453 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.321 176.138 175.800 0.029 0.000 1.122 25 F CA -0.648 57.370 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 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.270 126.448 120.400 -0.371 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.137 177.092 176.300 -0.575 0.000 1.214 26 D CA 0.199 54.000 54.000 -0.332 0.000 0.877 26 D CB 0.920 41.607 40.800 -0.189 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.854 121.223 -0.356 0.000 2.376 27 L HA -0.123 4.217 4.340 0.000 0.000 0.219 27 L C 2.094 178.849 176.870 -0.192 0.000 1.133 27 L CA 0.244 54.913 54.840 -0.285 0.000 0.816 27 L CB -0.088 41.912 42.059 -0.099 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.072 120.058 121.223 -0.156 0.000 2.162 28 L HA -0.006 4.334 4.340 0.000 0.000 0.205 28 L C 1.859 178.674 176.870 -0.092 0.000 1.086 28 L CA 1.407 56.190 54.840 -0.095 0.000 0.778 28 L CB 0.174 42.194 42.059 -0.065 0.000 0.928 28 L HN -0.067 nan 8.230 nan 0.000 0.446 29 V N -0.456 119.386 119.914 -0.120 0.000 3.660 29 V HA 0.184 4.304 4.120 0.000 0.000 0.276 29 V C 0.640 176.676 176.094 -0.096 0.000 1.317 29 V CA -0.143 62.124 62.300 -0.055 0.000 1.097 29 V CB -0.582 31.250 31.823 0.015 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.756 121.091 120.500 -0.274 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.063 176.132 176.300 -0.175 0.000 1.053 30 R CA 0.631 56.547 56.100 -0.307 0.000 0.705 30 R CB -2.455 27.806 30.300 -0.064 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.720 117.204 119.070 -0.245 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.314 175.067 175.328 0.089 0.000 1.405 31 H CA -0.529 55.527 56.048 0.013 0.000 1.253 31 H CB 2.063 31.809 29.762 -0.025 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.525 121.359 118.600 0.389 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.204 173.956 174.090 0.117 0.000 1.284 32 c CA -0.593 55.892 56.329 0.261 0.000 1.577 32 c CB -0.334 42.315 42.510 0.231 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.129 121.087 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.144 176.251 176.094 0.021 0.000 1.120 33 V CA -0.937 61.372 62.300 0.015 0.000 0.980 33 V CB 1.270 33.083 31.823 -0.017 0.000 1.033 33 V HN 1.073 nan 8.190 nan 0.000 0.429 34 A N 1.224 124.048 122.820 0.007 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.299 178.889 177.584 0.011 0.000 1.062 34 A CA 0.598 52.641 52.037 0.009 0.000 0.761 34 A CB -0.617 18.384 19.000 0.000 0.000 0.986 34 A HN 1.378 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 2.525 176.620 174.090 0.009 0.000 1.415 35 c CA 0.951 57.291 56.329 0.017 0.000 1.798 35 c CB -1.646 40.877 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.266 109.069 108.800 0.005 0.000 2.534 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 36 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 36 G C 1.447 176.346 174.900 -0.002 0.000 1.128 36 G CA 0.306 45.407 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.698 120.523 121.223 -0.004 0.000 2.240 37 L HA 0.202 4.542 4.340 0.000 0.000 0.211 37 L C 0.144 177.009 176.870 -0.009 0.000 1.106 37 L CA 0.051 54.886 54.840 -0.009 0.000 0.793 37 L CB -0.114 41.936 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.106 121.325 121.223 -0.006 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.080 176.790 176.870 -0.000 0.000 1.023 38 L CA -0.056 54.781 54.840 -0.005 0.000 0.812 38 L CB 1.482 43.538 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.671 122.170 120.500 -0.001 0.000 2.215 39 R HA 0.551 4.891 4.340 0.000 0.000 0.337 39 R C -0.510 175.792 176.300 0.002 0.000 1.010 39 R CA -0.398 55.703 56.100 0.001 0.000 0.871 39 R CB 0.805 31.105 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.005 115.562 114.554 0.005 0.000 2.833 40 T HA 0.496 4.846 4.350 0.000 0.000 0.297 40 T C -1.531 173.173 174.700 0.007 0.000 1.015 40 T CA -1.458 60.646 62.100 0.007 0.000 0.963 40 T CB 1.362 70.236 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