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_i 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 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.085 177.345 177.300 -0.068 0.000 1.227 18 P CA -0.341 62.681 63.100 -0.130 0.000 0.788 18 P CB 0.392 32.049 31.700 -0.072 0.000 0.926 19 c N -0.490 118.103 118.600 -0.011 0.000 2.345 19 c HA 0.330 4.900 4.570 0.000 0.000 0.369 19 c C 0.845 174.950 174.090 0.026 0.000 1.273 19 c CA -0.844 55.504 56.329 0.033 0.000 2.310 19 c CB 0.927 43.494 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.027 122.959 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.893 174.216 176.094 0.025 0.000 1.084 20 V CA -0.350 61.964 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 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.236 nan 4.420 nan 0.000 0.268 21 P C 0.351 177.663 177.300 0.020 0.000 1.208 21 P CA 1.012 64.122 63.100 0.018 0.000 0.777 21 P CB 0.447 32.155 31.700 0.012 0.000 0.875 22 A N 0.208 123.040 122.820 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 1.203 53.251 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 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.079 119.141 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.503 176.138 176.600 0.067 0.000 0.896 23 E CA -0.402 56.025 56.400 0.045 0.000 0.788 23 E CB 1.529 31.257 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.621 121.266 118.600 0.076 0.000 2.354 24 c HA 0.493 5.063 4.570 0.000 0.000 0.381 24 c C -0.401 173.800 174.090 0.185 0.000 1.240 24 c CA -0.583 55.812 56.329 0.109 0.000 2.089 24 c CB 0.482 43.037 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.484 122.447 119.950 0.022 0.000 2.371 25 F HA 0.279 4.806 4.527 -0.000 0.000 0.363 25 F C 0.329 176.146 175.800 0.029 0.000 1.122 25 F CA -0.639 57.379 58.000 0.029 0.000 1.129 25 F CB 0.043 39.055 39.000 0.020 0.000 1.173 25 F HN 0.517 nan 8.300 nan 0.000 0.489 26 D N 6.308 126.486 120.400 -0.370 0.000 2.339 26 D HA 0.060 4.700 4.640 0.000 0.000 0.256 26 D C 1.150 177.104 176.300 -0.576 0.000 1.214 26 D CA 0.206 54.007 54.000 -0.332 0.000 0.877 26 D CB 0.907 41.594 40.800 -0.189 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.843 124.854 121.223 -0.355 0.000 2.376 27 L HA -0.128 4.212 4.340 0.000 0.000 0.219 27 L C 2.093 178.847 176.870 -0.193 0.000 1.133 27 L CA 0.251 54.921 54.840 -0.284 0.000 0.816 27 L CB -0.088 41.912 42.059 -0.098 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.096 120.033 121.223 -0.157 0.000 2.162 28 L HA -0.005 4.335 4.340 0.000 0.000 0.205 28 L C 1.862 178.676 176.870 -0.093 0.000 1.086 28 L CA 1.402 56.184 54.840 -0.096 0.000 0.778 28 L CB 0.179 42.199 42.059 -0.066 0.000 0.928 28 L HN -0.068 nan 8.230 nan 0.000 0.446 29 V N -0.464 119.377 119.914 -0.121 0.000 3.660 29 V HA 0.183 4.303 4.120 0.000 0.000 0.276 29 V C 0.639 176.675 176.094 -0.097 0.000 1.317 29 V CA -0.140 62.127 62.300 -0.056 0.000 1.097 29 V CB -0.572 31.260 31.823 0.014 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.740 121.074 120.500 -0.276 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.066 176.126 176.300 -0.181 0.000 1.053 30 R CA 0.625 56.536 56.100 -0.316 0.000 0.705 30 R CB -2.461 27.797 30.300 -0.069 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.707 117.211 119.070 -0.254 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.307 175.074 175.328 0.088 0.000 1.405 31 H CA -0.524 55.529 56.048 0.009 0.000 1.253 31 H CB 2.060 31.805 29.762 -0.027 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.515 121.349 118.600 0.389 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.199 173.961 174.090 0.116 0.000 1.284 32 c CA -0.591 55.895 56.329 0.262 0.000 1.577 32 c CB -0.326 42.323 42.510 0.232 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.104 121.062 119.914 0.073 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.129 176.236 176.094 0.022 0.000 1.120 33 V CA -0.938 61.372 62.300 0.016 0.000 0.980 33 V CB 1.266 33.078 31.823 -0.017 0.000 1.033 33 V HN 1.076 nan 8.190 nan 0.000 0.429 34 A N 1.222 124.046 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 0.000 0.000 0.251 34 A C 1.297 178.887 177.584 0.011 0.000 1.062 34 A CA 0.596 52.639 52.037 0.009 0.000 0.761 34 A CB -0.611 18.389 19.000 0.001 0.000 0.986 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 c N 2.620 121.231 118.600 0.018 0.000 2.399 35 c HA -0.085 4.485 4.570 0.000 0.000 0.296 35 c C 2.529 176.625 174.090 0.009 0.000 1.415 35 c CA 0.943 57.283 56.329 0.018 0.000 1.798 35 c CB -1.649 40.874 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.302 109.105 108.800 0.005 0.000 2.509 36 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 36 G HA3 -0.073 3.887 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 0.318 45.419 45.100 0.002 0.000 0.776 36 G HN 0.568 nan 8.290 nan 0.000 0.547 37 L N -0.701 120.520 121.223 -0.004 0.000 2.240 37 L HA 0.197 4.537 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 0.056 54.891 54.840 -0.009 0.000 0.793 37 L CB -0.126 41.924 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 -0.005 0.000 2.296 38 L HA 0.344 4.684 4.340 0.000 0.000 0.286 38 L C -0.079 176.791 176.870 -0.000 0.000 1.023 38 L CA -0.056 54.781 54.840 -0.005 0.000 0.812 38 L CB 1.473 43.529 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.680 122.179 120.500 -0.001 0.000 2.215 39 R HA 0.551 4.891 4.340 0.000 0.000 0.337 39 R C -0.505 175.797 176.300 0.002 0.000 1.010 39 R CA -0.395 55.705 56.100 0.001 0.000 0.871 39 R CB 0.801 31.101 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 -1.458 60.646 62.100 0.007 0.000 0.975 40 T CB 1.364 70.238 68.868 0.010 0.000 0.962 40 T HN 0.281 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