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_K 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 -0.161 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.403 nan 4.420 nan 0.000 0.270 18 P C 0.099 177.359 177.300 -0.065 0.000 1.221 18 P CA -0.340 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.391 32.049 31.700 -0.070 0.000 0.904 19 c N -0.464 118.132 118.600 -0.008 0.000 2.345 19 c HA 0.325 4.895 4.570 0.000 0.000 0.369 19 c C 0.856 174.962 174.090 0.027 0.000 1.273 19 c CA -0.844 55.506 56.329 0.035 0.000 2.310 19 c CB 0.904 43.472 42.510 0.098 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.020 122.953 119.914 0.032 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 0.025 0.000 1.084 20 V CA -0.353 61.961 62.300 0.023 0.000 1.184 20 V CB -0.121 31.717 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.235 nan 4.420 nan 0.000 0.268 21 P C 0.349 177.661 177.300 0.020 0.000 1.208 21 P CA 1.021 64.131 63.100 0.018 0.000 0.777 21 P CB 0.448 32.155 31.700 0.012 0.000 0.875 22 A N 0.228 123.060 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.270 177.868 177.584 0.023 0.000 1.323 22 A CA 1.197 53.245 52.037 0.019 0.000 0.957 22 A CB -2.475 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.087 119.133 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.504 176.136 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.534 31.262 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.592 121.238 118.600 0.076 0.000 2.354 24 c HA 0.496 5.067 4.570 0.000 0.000 0.381 24 c C -0.421 173.779 174.090 0.183 0.000 1.240 24 c CA -0.588 55.807 56.329 0.109 0.000 2.089 24 c CB 0.506 43.060 42.510 0.074 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.476 122.440 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 0.000 0.000 0.363 25 F C 0.324 176.141 175.800 0.029 0.000 1.122 25 F CA -0.650 57.368 58.000 0.029 0.000 1.129 25 F CB 0.035 39.047 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.276 126.451 120.400 -0.374 0.000 2.339 26 D HA 0.060 4.701 4.640 0.000 0.000 0.256 26 D C 1.147 177.101 176.300 -0.577 0.000 1.214 26 D CA 0.210 54.010 54.000 -0.334 0.000 0.877 26 D CB 0.920 41.606 40.800 -0.189 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.849 124.858 121.223 -0.356 0.000 2.376 27 L HA -0.125 4.216 4.340 0.000 0.000 0.219 27 L C 2.096 178.851 176.870 -0.192 0.000 1.133 27 L CA 0.248 54.918 54.840 -0.284 0.000 0.816 27 L CB -0.082 41.918 42.059 -0.099 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.105 120.024 121.223 -0.156 0.000 2.209 28 L HA -0.003 4.338 4.340 0.000 0.000 0.207 28 L C 1.846 178.661 176.870 -0.091 0.000 1.094 28 L CA 1.399 56.183 54.840 -0.095 0.000 0.790 28 L CB 0.189 42.209 42.059 -0.065 0.000 0.932 28 L HN -0.067 nan 8.230 nan 0.000 0.447 29 V N -0.496 119.347 119.914 -0.118 0.000 3.660 29 V HA 0.189 4.309 4.120 0.000 0.000 0.276 29 V C 0.637 176.675 176.094 -0.093 0.000 1.317 29 V CA -0.155 62.113 62.300 -0.054 0.000 1.097 29 V CB -0.553 31.279 31.823 0.016 0.000 0.863 29 V HN 0.433 nan 8.190 nan 0.000 0.438 30 R N 0.772 121.110 120.500 -0.270 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.068 176.129 176.300 -0.173 0.000 1.053 30 R CA 0.627 56.546 56.100 -0.302 0.000 0.705 30 R CB -2.456 27.804 30.300 -0.066 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.728 117.194 119.070 -0.248 0.000 2.949 31 H HA 0.453 5.010 4.556 0.000 0.000 0.310 31 H C -0.312 175.065 175.328 0.082 0.000 1.405 31 H CA -0.528 55.525 56.048 0.007 0.000 1.253 31 H CB 2.057 31.803 29.762 -0.028 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.517 121.346 118.600 0.383 0.000 2.298 32 c HA 0.562 5.133 4.570 0.000 0.000 0.323 32 c C -0.211 173.946 174.090 0.112 0.000 1.284 32 c CA -0.592 55.891 56.329 0.258 0.000 1.577 32 c CB -0.329 42.319 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.145 121.101 119.914 0.069 0.000 3.007 33 V HA 0.914 5.035 4.120 0.000 0.000 0.311 33 V C 0.142 176.247 176.094 0.020 0.000 1.120 33 V CA -0.931 61.377 62.300 0.013 0.000 0.980 33 V CB 1.265 33.076 31.823 -0.020 0.000 1.033 33 V HN 1.076 nan 8.190 nan 0.000 0.429 34 A N 1.263 124.087 122.820 0.005 0.000 2.561 34 A HA 0.130 4.451 4.320 0.000 0.000 0.251 34 A C 1.299 178.889 177.584 0.010 0.000 1.062 34 A CA 0.601 52.643 52.037 0.009 0.000 0.761 34 A CB -0.589 18.411 19.000 0.000 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.615 121.225 118.600 0.017 0.000 2.413 35 c HA -0.081 4.489 4.570 0.000 0.000 0.292 35 c C 2.530 176.625 174.090 0.009 0.000 1.435 35 c CA 0.937 57.276 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 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.288 109.091 108.800 0.005 0.000 2.509 36 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 36 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 36 G C 1.446 176.344 174.900 -0.002 0.000 1.124 36 G CA 0.316 45.416 45.100 0.001 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.718 120.502 121.223 -0.005 0.000 2.240 37 L HA 0.206 4.546 4.340 0.000 0.000 0.211 37 L C 0.134 176.998 176.870 -0.009 0.000 1.106 37 L CA 0.045 54.880 54.840 -0.010 0.000 0.793 37 L CB -0.107 41.943 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.093 121.313 121.223 -0.006 0.000 2.313 38 L HA 0.348 4.688 4.340 0.000 0.000 0.283 38 L C -0.088 176.782 176.870 -0.001 0.000 1.013 38 L CA -0.068 54.769 54.840 -0.006 0.000 0.816 38 L CB 1.501 43.556 42.059 -0.006 0.000 1.236 38 L HN -0.042 nan 8.230 nan 0.000 0.419 39 R N 1.660 122.159 120.500 -0.001 0.000 2.215 39 R HA 0.559 4.899 4.340 0.000 0.000 0.336 39 R C -0.512 175.790 176.300 0.002 0.000 0.996 39 R CA -0.401 55.700 56.100 0.001 0.000 0.847 39 R CB 0.825 31.124 30.300 -0.001 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.014 115.571 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 4.350 0.000 0.000 0.299 40 T C -1.543 173.161 174.700 0.007 0.000 1.011 40 T CA -1.454 60.650 62.100 0.007 0.000 0.975 40 T CB 1.365 70.239 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