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_Z 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 0.000 174.580 174.700 -0.200 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.158 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 0.094 177.355 177.300 -0.066 0.000 1.227 18 P CA -0.342 62.682 63.100 -0.126 0.000 0.788 18 P CB 0.397 32.055 31.700 -0.070 0.000 0.926 19 c N -0.450 118.144 118.600 -0.010 0.000 2.345 19 c HA 0.325 4.895 4.570 0.000 0.000 0.369 19 c C 0.863 174.969 174.090 0.026 0.000 1.273 19 c CA -0.846 55.503 56.329 0.033 0.000 2.310 19 c CB 0.891 43.458 42.510 0.094 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 2.999 122.932 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.895 174.214 176.094 0.024 0.000 1.084 20 V CA -0.348 61.966 62.300 0.023 0.000 1.184 20 V CB -0.126 31.711 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.241 nan 4.420 nan 0.000 0.269 21 P C 0.346 177.657 177.300 0.019 0.000 1.215 21 P CA 1.009 64.120 63.100 0.018 0.000 0.780 21 P CB 0.456 32.163 31.700 0.012 0.000 0.898 22 A N 0.221 123.053 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.023 0.000 1.323 22 A CA 1.208 53.256 52.037 0.018 0.000 0.957 22 A CB -2.475 16.533 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.086 119.133 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 0.000 0.000 0.274 23 E C -0.498 176.142 176.600 0.066 0.000 0.896 23 E CA -0.395 56.032 56.400 0.045 0.000 0.788 23 E CB 1.529 31.257 29.700 0.046 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.586 121.231 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.426 173.774 174.090 0.183 0.000 1.240 24 c CA -0.590 55.804 56.329 0.109 0.000 2.089 24 c CB 0.512 43.066 42.510 0.074 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.486 122.450 119.950 0.023 0.000 2.350 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 25 F C 0.322 176.140 175.800 0.029 0.000 1.122 25 F CA -0.671 57.346 58.000 0.029 0.000 1.139 25 F CB 0.014 39.026 39.000 0.020 0.000 1.220 25 F HN 0.516 nan 8.300 nan 0.000 0.499 26 D N 6.231 126.411 120.400 -0.367 0.000 2.339 26 D HA 0.057 4.697 4.640 0.000 0.000 0.256 26 D C 1.139 177.094 176.300 -0.576 0.000 1.214 26 D CA 0.219 54.020 54.000 -0.332 0.000 0.877 26 D CB 0.914 41.602 40.800 -0.187 0.000 1.111 26 D HN 0.712 nan 8.370 nan 0.000 0.478 27 L N 3.858 124.866 121.223 -0.357 0.000 2.376 27 L HA -0.120 4.220 4.340 0.000 0.000 0.219 27 L C 2.085 178.840 176.870 -0.192 0.000 1.133 27 L CA 0.227 54.895 54.840 -0.287 0.000 0.816 27 L CB -0.079 41.919 42.059 -0.101 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.093 120.037 121.223 -0.156 0.000 2.202 28 L HA 0.000 4.340 4.340 0.000 0.000 0.205 28 L C 1.848 178.663 176.870 -0.091 0.000 1.083 28 L CA 1.394 56.178 54.840 -0.094 0.000 0.790 28 L CB 0.188 42.209 42.059 -0.065 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.417 119.426 119.914 -0.117 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.624 176.663 176.094 -0.091 0.000 1.317 29 V CA -0.156 62.113 62.300 -0.052 0.000 1.097 29 V CB -0.592 31.242 31.823 0.017 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.803 121.142 120.500 -0.267 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.065 176.135 176.300 -0.166 0.000 1.053 30 R CA 0.633 56.553 56.100 -0.300 0.000 0.705 30 R CB -2.431 27.831 30.300 -0.063 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.720 117.208 119.070 -0.237 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.324 175.060 175.328 0.094 0.000 1.405 31 H CA -0.532 55.525 56.048 0.016 0.000 1.253 31 H CB 2.062 31.809 29.762 -0.024 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.527 121.360 118.600 0.388 0.000 2.298 32 c HA 0.565 5.135 4.570 0.000 0.000 0.323 32 c C -0.207 173.952 174.090 0.115 0.000 1.284 32 c CA -0.588 55.897 56.329 0.260 0.000 1.577 32 c CB -0.333 42.314 42.510 0.228 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.114 121.071 119.914 0.072 0.000 3.007 33 V HA 0.915 5.035 4.120 0.000 0.000 0.311 33 V C 0.145 176.251 176.094 0.021 0.000 1.120 33 V CA -0.945 61.364 62.300 0.015 0.000 0.980 33 V CB 1.265 33.077 31.823 -0.018 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.140 123.963 122.820 0.006 0.000 2.561 34 A HA 0.132 4.452 4.320 0.000 0.000 0.251 34 A C 1.299 178.890 177.584 0.010 0.000 1.062 34 A CA 0.594 52.636 52.037 0.009 0.000 0.761 34 A CB -0.608 18.392 19.000 0.000 0.000 0.986 34 A HN 1.372 nan 8.150 nan 0.000 0.510 35 c N 2.614 121.225 118.600 0.018 0.000 2.399 35 c HA -0.086 4.484 4.570 0.000 0.000 0.296 35 c C 2.535 176.630 174.090 0.009 0.000 1.415 35 c CA 0.950 57.289 56.329 0.017 0.000 1.798 35 c CB -1.643 40.880 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.284 109.087 108.800 0.005 0.000 2.509 36 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 36 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 36 G C 1.448 176.347 174.900 -0.002 0.000 1.124 36 G CA 0.323 45.424 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.719 120.501 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 0.000 0.000 0.211 37 L C 0.144 177.009 176.870 -0.009 0.000 1.106 37 L CA 0.045 54.879 54.840 -0.009 0.000 0.793 37 L CB -0.113 41.937 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.111 121.331 121.223 -0.006 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.082 176.788 176.870 -0.000 0.000 1.023 38 L CA -0.061 54.776 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 -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.667 122.167 120.500 -0.001 0.000 2.215 39 R HA 0.554 4.894 4.340 0.000 0.000 0.337 39 R C -0.510 175.791 176.300 0.002 0.000 1.010 39 R CA -0.398 55.703 56.100 0.001 0.000 0.871 39 R CB 0.802 31.102 30.300 -0.000 0.000 1.134 39 R HN 0.684 nan 8.270 nan 0.000 0.477 40 T N 1.004 115.561 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 0.000 0.000 0.299 40 T C -1.535 173.169 174.700 0.007 0.000 1.011 40 T CA -1.457 60.647 62.100 0.007 0.000 0.975 40 T CB 1.362 70.236 68.868 0.010 0.000 0.962 40 T HN 0.282 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