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_C 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 -0.204 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 0.403 nan 4.420 nan 0.000 0.270 18 P C 0.092 177.351 177.300 -0.068 0.000 1.221 18 P CA -0.340 62.681 63.100 -0.130 0.000 0.788 18 P CB 0.389 32.046 31.700 -0.072 0.000 0.904 19 c N -0.449 118.144 118.600 -0.011 0.000 2.345 19 c HA 0.324 4.894 4.570 0.000 0.000 0.369 19 c C 0.866 174.971 174.090 0.026 0.000 1.273 19 c CA -0.849 55.500 56.329 0.033 0.000 2.310 19 c CB 0.909 43.477 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.032 122.965 119.914 0.031 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.887 174.221 176.094 0.025 0.000 1.084 20 V CA -0.355 61.959 62.300 0.023 0.000 1.184 20 V CB -0.125 31.712 31.823 0.024 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.235 nan 4.420 nan 0.000 0.268 21 P C 0.351 177.663 177.300 0.020 0.000 1.208 21 P CA 1.020 64.130 63.100 0.018 0.000 0.777 21 P CB 0.443 32.150 31.700 0.012 0.000 0.875 22 A N 0.207 123.039 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.276 177.874 177.584 0.024 0.000 1.323 22 A CA 1.210 53.258 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 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.070 119.150 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 0.000 0.000 0.274 23 E C -0.505 176.135 176.600 0.067 0.000 0.896 23 E CA -0.401 56.026 56.400 0.045 0.000 0.788 23 E CB 1.519 31.247 29.700 0.047 0.000 1.244 23 E HN 0.524 nan 8.360 nan 0.000 0.408 24 c N 2.614 121.260 118.600 0.077 0.000 2.354 24 c HA 0.493 5.063 4.570 0.000 0.000 0.381 24 c C -0.402 173.799 174.090 0.186 0.000 1.240 24 c CA -0.588 55.807 56.329 0.110 0.000 2.089 24 c CB 0.490 43.045 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.492 122.455 119.950 0.022 0.000 2.350 25 F HA 0.280 4.807 4.527 0.000 0.000 0.365 25 F C 0.327 176.144 175.800 0.029 0.000 1.122 25 F CA -0.656 57.361 58.000 0.029 0.000 1.139 25 F CB 0.027 39.039 39.000 0.020 0.000 1.220 25 F HN 0.516 nan 8.300 nan 0.000 0.499 26 D N 6.274 126.452 120.400 -0.370 0.000 2.339 26 D HA 0.058 4.698 4.640 0.000 0.000 0.256 26 D C 1.147 177.102 176.300 -0.577 0.000 1.214 26 D CA 0.211 54.011 54.000 -0.333 0.000 0.877 26 D CB 0.905 41.591 40.800 -0.189 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.852 121.223 -0.359 0.000 2.376 27 L HA -0.125 4.215 4.340 0.000 0.000 0.219 27 L C 2.088 178.842 176.870 -0.194 0.000 1.133 27 L CA 0.245 54.912 54.840 -0.288 0.000 0.816 27 L CB -0.086 41.912 42.059 -0.101 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.116 120.012 121.223 -0.158 0.000 2.249 28 L HA -0.001 4.339 4.340 0.000 0.000 0.207 28 L C 1.848 178.663 176.870 -0.092 0.000 1.090 28 L CA 1.389 56.172 54.840 -0.096 0.000 0.802 28 L CB 0.192 42.212 42.059 -0.066 0.000 0.947 28 L HN -0.068 nan 8.230 nan 0.000 0.453 29 V N -0.454 119.389 119.914 -0.120 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.639 176.676 176.094 -0.094 0.000 1.317 29 V CA -0.151 62.117 62.300 -0.055 0.000 1.097 29 V CB -0.567 31.266 31.823 0.016 0.000 0.863 29 V HN 0.435 nan 8.190 nan 0.000 0.438 30 R N 0.763 121.100 120.500 -0.272 0.000 3.416 30 R HA -0.187 4.153 4.340 0.000 0.000 0.263 30 R C -0.058 176.139 176.300 -0.170 0.000 1.053 30 R CA 0.636 56.553 56.100 -0.305 0.000 0.705 30 R CB -2.454 27.808 30.300 -0.064 0.000 1.124 30 R HN 0.590 nan 8.270 nan 0.000 0.444 31 H N -1.708 117.218 119.070 -0.240 0.000 2.949 31 H HA 0.453 5.009 4.556 0.000 0.000 0.310 31 H C -0.308 175.077 175.328 0.094 0.000 1.405 31 H CA -0.534 55.523 56.048 0.016 0.000 1.253 31 H CB 2.062 31.810 29.762 -0.024 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.508 121.343 118.600 0.391 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.214 173.946 174.090 0.117 0.000 1.284 32 c CA -0.593 55.894 56.329 0.263 0.000 1.577 32 c CB -0.314 42.335 42.510 0.232 0.000 2.249 32 c HN 0.436 nan 8.230 nan 0.000 0.497 33 V N 1.112 121.070 119.914 0.074 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.136 176.243 176.094 0.022 0.000 1.120 33 V CA -0.936 61.374 62.300 0.016 0.000 0.980 33 V CB 1.264 33.077 31.823 -0.017 0.000 1.033 33 V HN 1.079 nan 8.190 nan 0.000 0.429 34 A N 1.245 124.069 122.820 0.007 0.000 2.573 34 A HA 0.129 4.449 4.320 0.000 0.000 0.250 34 A C 1.302 178.892 177.584 0.011 0.000 1.049 34 A CA 0.602 52.645 52.037 0.010 0.000 0.767 34 A CB -0.619 18.382 19.000 0.001 0.000 0.965 34 A HN 1.388 nan 8.150 nan 0.000 0.514 35 c N 2.620 121.231 118.600 0.018 0.000 2.399 35 c HA -0.087 4.483 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 0.947 57.286 56.329 0.018 0.000 1.798 35 c CB -1.655 40.868 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.280 109.083 108.800 0.005 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 1.446 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.315 45.416 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.705 120.515 121.223 -0.004 0.000 2.240 37 L HA 0.208 4.548 4.340 0.000 0.000 0.211 37 L C 0.140 177.004 176.870 -0.009 0.000 1.106 37 L CA 0.041 54.876 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 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.111 121.331 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.084 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.060 54.777 54.840 -0.005 0.000 0.812 38 L CB 1.480 43.536 42.059 -0.006 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.655 122.154 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.513 175.789 176.300 0.002 0.000 0.996 39 R CA -0.403 55.697 56.100 0.001 0.000 0.847 39 R CB 0.836 31.136 30.300 -0.000 0.000 1.127 39 R HN 0.685 nan 8.270 nan 0.000 0.465 40 T N 1.012 115.569 114.554 0.005 0.000 2.864 40 T HA 0.495 4.846 4.350 0.000 0.000 0.299 40 T C -1.536 173.168 174.700 0.007 0.000 1.011 40 T CA -1.453 60.651 62.100 0.007 0.000 0.975 40 T CB 1.356 70.230 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