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_B 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 -0.205 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 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.082 177.341 177.300 -0.068 0.000 1.221 18 P CA -0.340 62.681 63.100 -0.131 0.000 0.788 18 P CB 0.393 32.049 31.700 -0.073 0.000 0.904 19 c N -0.482 118.111 118.600 -0.012 0.000 2.345 19 c HA 0.329 4.899 4.570 0.000 0.000 0.369 19 c C 0.855 174.960 174.090 0.025 0.000 1.273 19 c CA -0.841 55.507 56.329 0.032 0.000 2.310 19 c CB 0.939 43.506 42.510 0.095 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.009 122.942 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.896 174.212 176.094 0.024 0.000 1.084 20 V CA -0.342 61.971 62.300 0.023 0.000 1.184 20 V CB -0.124 31.713 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.244 nan 4.420 nan 0.000 0.269 21 P C 0.338 177.650 177.300 0.019 0.000 1.215 21 P CA 1.007 64.118 63.100 0.018 0.000 0.780 21 P CB 0.461 32.168 31.700 0.012 0.000 0.898 22 A N 0.244 123.076 122.820 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 1.192 53.240 52.037 0.018 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 -1.077 119.143 120.200 0.033 0.000 2.287 23 E HA 0.524 4.874 4.350 0.000 0.000 0.274 23 E C -0.504 176.136 176.600 0.067 0.000 0.896 23 E CA -0.399 56.028 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 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.607 121.253 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 0.000 0.000 0.381 24 c C -0.411 173.790 174.090 0.185 0.000 1.240 24 c CA -0.584 55.811 56.329 0.110 0.000 2.089 24 c CB 0.497 43.053 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.482 122.446 119.950 0.022 0.000 2.350 25 F HA 0.279 4.806 4.527 -0.000 0.000 0.365 25 F C 0.331 176.149 175.800 0.029 0.000 1.122 25 F CA -0.663 57.354 58.000 0.029 0.000 1.139 25 F CB 0.030 39.042 39.000 0.020 0.000 1.220 25 F HN 0.517 nan 8.300 nan 0.000 0.499 26 D N 6.272 126.458 120.400 -0.356 0.000 2.339 26 D HA 0.054 4.694 4.640 0.000 0.000 0.256 26 D C 1.156 177.114 176.300 -0.570 0.000 1.214 26 D CA 0.226 54.030 54.000 -0.327 0.000 0.877 26 D CB 0.901 41.589 40.800 -0.187 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.856 124.869 121.223 -0.351 0.000 2.376 27 L HA -0.127 4.213 4.340 0.000 0.000 0.219 27 L C 2.091 178.845 176.870 -0.193 0.000 1.133 27 L CA 0.245 54.915 54.840 -0.284 0.000 0.816 27 L CB -0.087 41.914 42.059 -0.097 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.103 120.025 121.223 -0.157 0.000 2.202 28 L HA -0.002 4.338 4.340 0.000 0.000 0.205 28 L C 1.853 178.668 176.870 -0.093 0.000 1.083 28 L CA 1.387 56.169 54.840 -0.096 0.000 0.790 28 L CB 0.188 42.208 42.059 -0.065 0.000 0.942 28 L HN -0.069 nan 8.230 nan 0.000 0.452 29 V N -0.418 119.424 119.914 -0.120 0.000 3.660 29 V HA 0.183 4.303 4.120 0.000 0.000 0.276 29 V C 0.627 176.664 176.094 -0.096 0.000 1.317 29 V CA -0.154 62.113 62.300 -0.056 0.000 1.097 29 V CB -0.594 31.238 31.823 0.015 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.791 121.126 120.500 -0.275 0.000 3.416 30 R HA -0.187 4.153 4.340 0.000 0.000 0.263 30 R C -0.064 176.127 176.300 -0.182 0.000 1.053 30 R CA 0.636 56.547 56.100 -0.316 0.000 0.705 30 R CB -2.441 27.816 30.300 -0.072 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.724 117.194 119.070 -0.254 0.000 2.949 31 H HA 0.448 5.004 4.556 0.000 0.000 0.310 31 H C -0.317 175.063 175.328 0.087 0.000 1.405 31 H CA -0.535 55.517 56.048 0.007 0.000 1.253 31 H CB 2.056 31.801 29.762 -0.028 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.533 121.365 118.600 0.386 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.192 173.967 174.090 0.114 0.000 1.284 32 c CA -0.592 55.893 56.329 0.260 0.000 1.577 32 c CB -0.353 42.294 42.510 0.230 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.102 121.059 119.914 0.072 0.000 3.007 33 V HA 0.912 5.032 4.120 0.000 0.000 0.311 33 V C 0.139 176.245 176.094 0.021 0.000 1.120 33 V CA -0.946 61.363 62.300 0.015 0.000 0.980 33 V CB 1.260 33.072 31.823 -0.018 0.000 1.033 33 V HN 1.071 nan 8.190 nan 0.000 0.429 34 A N 1.199 124.023 122.820 0.006 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.295 178.886 177.584 0.011 0.000 1.062 34 A CA 0.596 52.639 52.037 0.009 0.000 0.761 34 A CB -0.620 18.380 19.000 0.000 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.620 121.230 118.600 0.018 0.000 2.399 35 c HA -0.083 4.487 4.570 0.000 0.000 0.296 35 c C 2.519 176.614 174.090 0.009 0.000 1.415 35 c CA 0.932 57.272 56.329 0.018 0.000 1.798 35 c CB -1.654 40.869 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.293 109.096 108.800 0.005 0.000 2.534 36 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 36 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 36 G C 1.445 176.344 174.900 -0.002 0.000 1.128 36 G CA 0.308 45.409 45.100 0.002 0.000 0.784 36 G HN 0.569 nan 8.290 nan 0.000 0.542 37 L N -0.698 120.522 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 0.000 0.000 0.211 37 L C 0.137 177.001 176.870 -0.009 0.000 1.106 37 L CA 0.054 54.889 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 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.132 121.352 121.223 -0.005 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.087 176.783 176.870 -0.000 0.000 1.023 38 L CA -0.059 54.778 54.840 -0.005 0.000 0.812 38 L CB 1.477 43.533 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.683 122.183 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.336 39 R C -0.499 175.802 176.300 0.003 0.000 0.996 39 R CA -0.397 55.703 56.100 0.001 0.000 0.847 39 R CB 0.808 31.108 30.300 -0.000 0.000 1.127 39 R HN 0.682 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 0.498 4.848 4.350 0.000 0.000 0.299 40 T C -1.544 173.160 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.373 70.248 68.868 0.011 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