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_1 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 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.091 177.350 177.300 -0.068 0.000 1.227 18 P CA -0.341 62.681 63.100 -0.130 0.000 0.788 18 P CB 0.397 32.054 31.700 -0.072 0.000 0.926 19 c N -0.438 118.154 118.600 -0.012 0.000 2.345 19 c HA 0.324 4.894 4.570 0.000 0.000 0.369 19 c C 0.864 174.969 174.090 0.025 0.000 1.273 19 c CA -0.842 55.506 56.329 0.031 0.000 2.310 19 c CB 0.908 43.474 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.021 122.953 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 0.000 0.000 0.307 20 V C -1.894 174.214 176.094 0.024 0.000 1.084 20 V CA -0.359 61.954 62.300 0.022 0.000 1.184 20 V CB -0.112 31.725 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 0.344 177.656 177.300 0.019 0.000 1.208 21 P CA 1.014 64.125 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 0.235 123.067 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.272 177.870 177.584 0.023 0.000 1.323 22 A CA 1.193 53.241 52.037 0.019 0.000 0.957 22 A CB -2.476 16.532 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.062 119.158 120.200 0.033 0.000 2.287 23 E HA 0.524 4.874 4.350 0.000 0.000 0.274 23 E C -0.496 176.144 176.600 0.067 0.000 0.896 23 E CA -0.400 56.027 56.400 0.045 0.000 0.788 23 E CB 1.512 31.240 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.611 121.257 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 0.000 0.000 0.381 24 c C -0.406 173.796 174.090 0.186 0.000 1.240 24 c CA -0.582 55.813 56.329 0.110 0.000 2.089 24 c CB 0.489 43.044 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.467 122.430 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.312 176.130 175.800 0.029 0.000 1.122 25 F CA -0.650 57.367 58.000 0.029 0.000 1.129 25 F CB 0.044 39.056 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.243 126.423 120.400 -0.367 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.128 177.084 176.300 -0.574 0.000 1.214 26 D CA 0.206 54.008 54.000 -0.330 0.000 0.877 26 D CB 0.933 41.621 40.800 -0.187 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.852 124.863 121.223 -0.353 0.000 2.376 27 L HA -0.120 4.220 4.340 0.000 0.000 0.219 27 L C 2.086 178.841 176.870 -0.192 0.000 1.133 27 L CA 0.230 54.899 54.840 -0.284 0.000 0.816 27 L CB -0.079 41.921 42.059 -0.098 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.085 120.044 121.223 -0.156 0.000 2.249 28 L HA -0.001 4.339 4.340 0.000 0.000 0.207 28 L C 1.850 178.665 176.870 -0.092 0.000 1.090 28 L CA 1.401 56.184 54.840 -0.095 0.000 0.802 28 L CB 0.185 42.205 42.059 -0.065 0.000 0.947 28 L HN -0.066 nan 8.230 nan 0.000 0.453 29 V N -0.443 119.400 119.914 -0.119 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.636 176.674 176.094 -0.093 0.000 1.317 29 V CA -0.154 62.114 62.300 -0.054 0.000 1.097 29 V CB -0.587 31.245 31.823 0.016 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.784 121.121 120.500 -0.271 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.060 176.137 176.300 -0.172 0.000 1.053 30 R CA 0.637 56.554 56.100 -0.304 0.000 0.705 30 R CB -2.443 27.817 30.300 -0.067 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.731 117.194 119.070 -0.243 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.317 175.067 175.328 0.093 0.000 1.405 31 H CA -0.527 55.530 56.048 0.014 0.000 1.253 31 H CB 2.068 31.815 29.762 -0.025 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.523 121.357 118.600 0.391 0.000 2.298 32 c HA 0.562 5.132 4.570 0.000 0.000 0.323 32 c C -0.207 173.954 174.090 0.117 0.000 1.284 32 c CA -0.593 55.893 56.329 0.262 0.000 1.577 32 c CB -0.328 42.321 42.510 0.231 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.116 121.074 119.914 0.074 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.141 176.249 176.094 0.022 0.000 1.120 33 V CA -0.938 61.372 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 1.075 nan 8.190 nan 0.000 0.429 34 A N 1.222 124.046 122.820 0.007 0.000 2.573 34 A HA 0.128 4.448 4.320 0.000 0.000 0.250 34 A C 1.296 178.887 177.584 0.011 0.000 1.049 34 A CA 0.601 52.644 52.037 0.010 0.000 0.767 34 A CB -0.609 18.392 19.000 0.001 0.000 0.965 34 A HN 1.381 nan 8.150 nan 0.000 0.514 35 c N 2.621 121.232 118.600 0.018 0.000 2.413 35 c HA -0.081 4.489 4.570 0.000 0.000 0.292 35 c C 2.524 176.620 174.090 0.009 0.000 1.435 35 c CA 0.936 57.276 56.329 0.018 0.000 1.791 35 c CB -1.647 40.877 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.293 109.096 108.800 0.005 0.000 2.509 36 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 36 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 36 G C 1.445 176.344 174.900 -0.002 0.000 1.124 36 G CA 0.314 45.415 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.702 120.519 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 0.000 0.000 0.211 37 L C 0.151 177.015 176.870 -0.009 0.000 1.106 37 L CA 0.047 54.882 54.840 -0.009 0.000 0.793 37 L CB -0.121 41.929 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.142 121.362 121.223 -0.005 0.000 2.296 38 L HA 0.344 4.684 4.340 0.000 0.000 0.286 38 L C -0.075 176.795 176.870 -0.000 0.000 1.023 38 L CA -0.047 54.790 54.840 -0.005 0.000 0.812 38 L CB 1.467 43.523 42.059 -0.005 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.675 122.174 120.500 -0.001 0.000 2.215 39 R HA 0.552 4.892 4.340 0.000 0.000 0.336 39 R C -0.499 175.802 176.300 0.002 0.000 0.996 39 R CA -0.397 55.703 56.100 0.001 0.000 0.847 39 R CB 0.817 31.117 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.020 115.577 114.554 0.005 0.000 2.864 40 T HA 0.494 4.844 4.350 0.000 0.000 0.299 40 T C -1.529 173.175 174.700 0.007 0.000 1.011 40 T CA -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.347 70.222 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 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000