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_S 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 0.000 174.579 174.700 -0.202 0.000 1.109 17 T CA 0.000 62.004 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 0.092 177.353 177.300 -0.066 0.000 1.227 18 P CA -0.342 62.681 63.100 -0.128 0.000 0.788 18 P CB 0.395 32.053 31.700 -0.071 0.000 0.926 19 c N -0.395 118.199 118.600 -0.009 0.000 2.345 19 c HA 0.320 4.890 4.570 0.000 0.000 0.369 19 c C 0.874 174.980 174.090 0.027 0.000 1.273 19 c CA -0.846 55.504 56.329 0.035 0.000 2.310 19 c CB 0.891 43.459 42.510 0.097 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.016 122.949 119.914 0.032 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.892 174.217 176.094 0.025 0.000 1.084 20 V CA -0.359 61.955 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 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.241 nan 4.420 nan 0.000 0.269 21 P C 0.344 177.656 177.300 0.020 0.000 1.215 21 P CA 1.014 64.125 63.100 0.018 0.000 0.780 21 P CB 0.457 32.164 31.700 0.012 0.000 0.898 22 A N 0.240 123.073 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.024 0.000 1.323 22 A CA 1.198 53.246 52.037 0.019 0.000 0.957 22 A CB -2.474 16.535 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.075 119.146 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 0.000 0.000 0.274 23 E C -0.500 176.141 176.600 0.068 0.000 0.896 23 E CA -0.397 56.031 56.400 0.045 0.000 0.788 23 E CB 1.518 31.246 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.590 121.236 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 0.000 0.000 0.381 24 c C -0.405 173.796 174.090 0.186 0.000 1.240 24 c CA -0.588 55.807 56.329 0.111 0.000 2.089 24 c CB 0.496 43.051 42.510 0.075 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.461 122.425 119.950 0.022 0.000 2.350 25 F HA 0.280 4.807 4.527 0.000 0.000 0.365 25 F C 0.325 176.142 175.800 0.029 0.000 1.122 25 F CA -0.647 57.370 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 0.515 nan 8.300 nan 0.000 0.499 26 D N 6.281 126.458 120.400 -0.372 0.000 2.339 26 D HA 0.058 4.698 4.640 0.000 0.000 0.256 26 D C 1.159 177.111 176.300 -0.580 0.000 1.214 26 D CA 0.224 54.022 54.000 -0.336 0.000 0.877 26 D CB 0.900 41.585 40.800 -0.191 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.839 124.849 121.223 -0.355 0.000 2.376 27 L HA -0.127 4.213 4.340 0.000 0.000 0.219 27 L C 2.090 178.846 176.870 -0.191 0.000 1.133 27 L CA 0.253 54.924 54.840 -0.282 0.000 0.816 27 L CB -0.085 41.918 42.059 -0.095 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.110 120.019 121.223 -0.156 0.000 2.249 28 L HA -0.002 4.338 4.340 0.000 0.000 0.207 28 L C 1.838 178.653 176.870 -0.092 0.000 1.090 28 L CA 1.381 56.164 54.840 -0.095 0.000 0.802 28 L CB 0.201 42.221 42.059 -0.065 0.000 0.947 28 L HN -0.067 nan 8.230 nan 0.000 0.453 29 V N -0.477 119.365 119.914 -0.121 0.000 3.660 29 V HA 0.188 4.308 4.120 0.000 0.000 0.276 29 V C 0.641 176.676 176.094 -0.098 0.000 1.317 29 V CA -0.164 62.102 62.300 -0.057 0.000 1.097 29 V CB -0.558 31.272 31.823 0.013 0.000 0.863 29 V HN 0.431 nan 8.190 nan 0.000 0.438 30 R N 0.771 121.103 120.500 -0.279 0.000 3.416 30 R HA -0.188 4.152 4.340 0.000 0.000 0.263 30 R C -0.055 176.134 176.300 -0.185 0.000 1.053 30 R CA 0.641 56.551 56.100 -0.317 0.000 0.705 30 R CB -2.445 27.815 30.300 -0.068 0.000 1.124 30 R HN 0.589 nan 8.270 nan 0.000 0.444 31 H N -1.700 117.215 119.070 -0.258 0.000 2.949 31 H HA 0.444 5.000 4.556 -0.000 0.000 0.310 31 H C -0.299 175.076 175.328 0.079 0.000 1.405 31 H CA -0.548 55.501 56.048 0.002 0.000 1.253 31 H CB 2.051 31.794 29.762 -0.031 0.000 1.932 31 H HN 0.143 nan 8.280 nan 0.000 0.602 32 c N 2.547 121.378 118.600 0.385 0.000 2.298 32 c HA 0.559 5.129 4.570 0.000 0.000 0.323 32 c C -0.182 173.978 174.090 0.115 0.000 1.284 32 c CA -0.583 55.902 56.329 0.260 0.000 1.577 32 c CB -0.386 42.262 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.152 121.109 119.914 0.072 0.000 3.007 33 V HA 0.912 5.032 4.120 0.000 0.000 0.311 33 V C 0.133 176.240 176.094 0.021 0.000 1.120 33 V CA -0.946 61.363 62.300 0.015 0.000 0.980 33 V CB 1.259 33.071 31.823 -0.018 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.197 124.021 122.820 0.007 0.000 2.561 34 A HA 0.134 4.454 4.320 0.000 0.000 0.251 34 A C 1.298 178.889 177.584 0.011 0.000 1.062 34 A CA 0.595 52.637 52.037 0.009 0.000 0.761 34 A CB -0.604 18.396 19.000 0.001 0.000 0.986 34 A HN 1.384 nan 8.150 nan 0.000 0.510 35 c N 2.617 121.228 118.600 0.018 0.000 2.399 35 c HA -0.085 4.485 4.570 0.000 0.000 0.296 35 c C 2.531 176.627 174.090 0.009 0.000 1.415 35 c CA 0.937 57.277 56.329 0.018 0.000 1.798 35 c CB -1.652 40.871 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.317 109.121 108.800 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 1.450 176.349 174.900 -0.002 0.000 1.124 36 G CA 0.322 45.423 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 0.199 4.539 4.340 0.000 0.000 0.211 37 L C 0.147 177.012 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.883 54.840 -0.009 0.000 0.793 37 L CB -0.124 41.926 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.115 121.334 121.223 -0.006 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.080 176.790 176.870 -0.000 0.000 1.023 38 L CA -0.053 54.784 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 1.672 122.171 120.500 -0.001 0.000 2.215 39 R HA 0.554 4.894 4.340 0.000 0.000 0.337 39 R C -0.507 175.794 176.300 0.002 0.000 1.010 39 R CA -0.399 55.701 56.100 0.001 0.000 0.871 39 R CB 0.814 31.114 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.009 115.566 114.554 0.005 0.000 2.833 40 T HA 0.497 4.847 4.350 0.000 0.000 0.297 40 T C -1.534 173.171 174.700 0.007 0.000 1.015 40 T CA -1.457 60.647 62.100 0.007 0.000 0.963 40 T CB 1.365 70.239 68.868 0.011 0.000 0.955 40 T HN 0.282 nan 8.240 nan 0.000 0.449 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