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_n 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 -0.206 0.000 1.109 17 T CA 0.000 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.410 nan 4.420 nan 0.000 0.270 18 P C 0.091 177.350 177.300 -0.069 0.000 1.227 18 P CA -0.344 62.678 63.100 -0.130 0.000 0.788 18 P CB 0.395 32.052 31.700 -0.072 0.000 0.926 19 c N -0.463 118.130 118.600 -0.012 0.000 2.345 19 c HA 0.324 4.894 4.570 0.000 0.000 0.369 19 c C 0.859 174.964 174.090 0.025 0.000 1.273 19 c CA -0.842 55.506 56.329 0.032 0.000 2.310 19 c CB 0.910 43.476 42.510 0.094 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.031 122.963 119.914 0.030 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.893 174.216 176.094 0.024 0.000 1.084 20 V CA -0.354 61.959 62.300 0.022 0.000 1.184 20 V CB -0.116 31.721 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.352 177.663 177.300 0.019 0.000 1.208 21 P CA 1.024 64.134 63.100 0.018 0.000 0.777 21 P CB 0.450 32.157 31.700 0.012 0.000 0.875 22 A N 0.257 123.089 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.277 177.875 177.584 0.023 0.000 1.323 22 A CA 1.201 53.249 52.037 0.018 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 -1.055 119.164 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.509 176.131 176.600 0.067 0.000 0.896 23 E CA -0.405 56.022 56.400 0.045 0.000 0.788 23 E CB 1.518 31.246 29.700 0.046 0.000 1.244 23 E HN 0.523 nan 8.360 nan 0.000 0.408 24 c N 2.644 121.290 118.600 0.076 0.000 2.354 24 c HA 0.491 5.061 4.570 0.000 0.000 0.381 24 c C -0.402 173.798 174.090 0.183 0.000 1.240 24 c CA -0.591 55.804 56.329 0.109 0.000 2.089 24 c CB 0.486 43.040 42.510 0.074 0.000 2.234 24 c HN 0.725 nan 8.230 nan 0.000 0.544 25 F N 2.497 122.461 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 25 F C 0.325 176.143 175.800 0.029 0.000 1.122 25 F CA -0.644 57.374 58.000 0.029 0.000 1.129 25 F CB 0.047 39.059 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.286 126.469 120.400 -0.361 0.000 2.339 26 D HA 0.065 4.705 4.640 0.000 0.000 0.256 26 D C 1.139 177.099 176.300 -0.566 0.000 1.214 26 D CA 0.190 53.994 54.000 -0.326 0.000 0.877 26 D CB 0.916 41.605 40.800 -0.185 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.834 124.844 121.223 -0.354 0.000 2.376 27 L HA -0.124 4.216 4.340 0.000 0.000 0.219 27 L C 2.083 178.837 176.870 -0.193 0.000 1.133 27 L CA 0.252 54.921 54.840 -0.286 0.000 0.816 27 L CB -0.085 41.913 42.059 -0.102 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.123 120.006 121.223 -0.156 0.000 2.249 28 L HA 0.002 4.342 4.340 0.000 0.000 0.207 28 L C 1.853 178.668 176.870 -0.092 0.000 1.090 28 L CA 1.385 56.168 54.840 -0.095 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 -0.432 119.412 119.914 -0.118 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.625 176.664 176.094 -0.091 0.000 1.317 29 V CA -0.149 62.119 62.300 -0.053 0.000 1.097 29 V CB -0.589 31.245 31.823 0.017 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.783 121.123 120.500 -0.267 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.072 176.129 176.300 -0.165 0.000 1.053 30 R CA 0.626 56.545 56.100 -0.301 0.000 0.705 30 R CB -2.452 27.809 30.300 -0.066 0.000 1.124 30 R HN 0.594 nan 8.270 nan 0.000 0.444 31 H N -1.729 117.200 119.070 -0.235 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.324 175.062 175.328 0.097 0.000 1.405 31 H CA -0.524 55.535 56.048 0.018 0.000 1.253 31 H CB 2.067 31.815 29.762 -0.023 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.517 121.352 118.600 0.392 0.000 2.298 32 c HA 0.565 5.135 4.570 0.000 0.000 0.323 32 c C -0.215 173.944 174.090 0.115 0.000 1.284 32 c CA -0.589 55.897 56.329 0.262 0.000 1.577 32 c CB -0.330 42.318 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.133 121.090 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.136 176.242 176.094 0.021 0.000 1.120 33 V CA -0.935 61.374 62.300 0.015 0.000 0.980 33 V CB 1.261 33.074 31.823 -0.018 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.250 124.074 122.820 0.006 0.000 2.573 34 A HA 0.129 4.449 4.320 0.000 0.000 0.250 34 A C 1.297 178.887 177.584 0.011 0.000 1.049 34 A CA 0.606 52.648 52.037 0.009 0.000 0.767 34 A CB -0.600 18.400 19.000 0.000 0.000 0.965 34 A HN 1.386 nan 8.150 nan 0.000 0.514 35 c N 2.617 121.228 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.521 176.616 174.090 0.009 0.000 1.435 35 c CA 0.939 57.278 56.329 0.017 0.000 1.791 35 c CB -1.643 40.880 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.261 109.064 108.800 0.005 0.000 2.534 36 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 36 G HA3 -0.064 3.896 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 0.305 45.406 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.703 120.518 121.223 -0.004 0.000 2.240 37 L HA 0.207 4.547 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 0.047 54.882 54.840 -0.009 0.000 0.793 37 L CB -0.110 41.940 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.116 121.336 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.087 176.782 176.870 -0.001 0.000 1.023 38 L CA -0.062 54.775 54.840 -0.005 0.000 0.812 38 L CB 1.479 43.535 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.655 122.154 120.500 -0.001 0.000 2.215 39 R HA 0.562 4.902 4.340 0.000 0.000 0.336 39 R C -0.512 175.789 176.300 0.002 0.000 0.996 39 R CA -0.405 55.695 56.100 0.001 0.000 0.847 39 R CB 0.848 31.148 30.300 -0.000 0.000 1.127 39 R HN 0.686 nan 8.270 nan 0.000 0.465 40 T N 1.016 115.573 114.554 0.005 0.000 2.864 40 T HA 0.501 4.851 4.350 0.000 0.000 0.299 40 T C -1.548 173.156 174.700 0.007 0.000 1.011 40 T CA -1.453 60.651 62.100 0.007 0.000 0.975 40 T CB 1.381 70.255 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