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_O 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 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.405 nan 4.420 nan 0.000 0.270 18 P C 0.095 177.354 177.300 -0.068 0.000 1.221 18 P CA -0.341 62.682 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 -0.468 118.126 118.600 -0.011 0.000 2.345 19 c HA 0.326 4.896 4.570 -0.000 0.000 0.369 19 c C 0.856 174.961 174.090 0.026 0.000 1.273 19 c CA -0.845 55.504 56.329 0.032 0.000 2.310 19 c CB 0.911 43.477 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.026 122.959 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 -0.000 0.000 0.307 20 V C -1.888 174.221 176.094 0.025 0.000 1.084 20 V CA -0.348 61.966 62.300 0.023 0.000 1.184 20 V CB -0.116 31.722 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.230 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 1.015 64.125 63.100 0.018 0.000 0.777 21 P CB 0.434 32.141 31.700 0.012 0.000 0.875 22 A N 0.183 123.015 122.820 0.020 0.000 2.952 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.252 22 A C 0.274 177.872 177.584 0.023 0.000 1.323 22 A CA 1.232 53.280 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 0.607 nan 8.150 nan 0.000 0.799 23 E N -1.109 119.111 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 23 E C -0.508 176.133 176.600 0.067 0.000 0.896 23 E CA -0.401 56.026 56.400 0.045 0.000 0.788 23 E CB 1.521 31.249 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.607 121.252 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 -0.000 0.000 0.381 24 c C -0.421 173.780 174.090 0.184 0.000 1.240 24 c CA -0.586 55.809 56.329 0.109 0.000 2.089 24 c CB 0.508 43.062 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.488 122.451 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.318 176.136 175.800 0.029 0.000 1.122 25 F CA -0.662 57.355 58.000 0.029 0.000 1.129 25 F CB 0.041 39.053 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.272 126.446 120.400 -0.377 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.139 177.089 176.300 -0.584 0.000 1.214 26 D CA 0.202 53.999 54.000 -0.339 0.000 0.877 26 D CB 0.918 41.603 40.800 -0.191 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.847 124.852 121.223 -0.363 0.000 2.376 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 27 L C 2.101 178.853 176.870 -0.196 0.000 1.133 27 L CA 0.249 54.914 54.840 -0.293 0.000 0.816 27 L CB -0.088 41.909 42.059 -0.104 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.073 120.055 121.223 -0.158 0.000 2.162 28 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 28 L C 1.862 178.676 176.870 -0.092 0.000 1.086 28 L CA 1.406 56.189 54.840 -0.096 0.000 0.778 28 L CB 0.170 42.190 42.059 -0.066 0.000 0.928 28 L HN -0.067 nan 8.230 nan 0.000 0.446 29 V N -0.446 119.396 119.914 -0.119 0.000 3.660 29 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 29 V C 0.636 176.675 176.094 -0.091 0.000 1.317 29 V CA -0.143 62.125 62.300 -0.053 0.000 1.097 29 V CB -0.592 31.240 31.823 0.016 0.000 0.863 29 V HN 0.441 nan 8.190 nan 0.000 0.438 30 R N 0.768 121.107 120.500 -0.268 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.067 176.139 176.300 -0.157 0.000 1.053 30 R CA 0.630 56.553 56.100 -0.295 0.000 0.705 30 R CB -2.454 27.811 30.300 -0.058 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.716 117.215 119.070 -0.231 0.000 2.949 31 H HA 0.449 5.005 4.556 0.000 0.000 0.310 31 H C -0.320 175.068 175.328 0.100 0.000 1.405 31 H CA -0.533 55.529 56.048 0.022 0.000 1.253 31 H CB 2.064 31.814 29.762 -0.021 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.554 121.390 118.600 0.394 0.000 2.298 32 c HA 0.557 5.127 4.570 -0.000 0.000 0.323 32 c C -0.197 173.964 174.090 0.118 0.000 1.284 32 c CA -0.599 55.889 56.329 0.264 0.000 1.577 32 c CB -0.378 42.271 42.510 0.231 0.000 2.249 32 c HN 0.431 nan 8.230 nan 0.000 0.497 33 V N 1.151 121.109 119.914 0.073 0.000 3.007 33 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 33 V C 0.153 176.260 176.094 0.022 0.000 1.120 33 V CA -0.935 61.374 62.300 0.016 0.000 0.980 33 V CB 1.268 33.081 31.823 -0.017 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.280 124.104 122.820 0.007 0.000 2.573 34 A HA 0.121 4.441 4.320 -0.000 0.000 0.250 34 A C 1.298 178.888 177.584 0.011 0.000 1.049 34 A CA 0.604 52.647 52.037 0.009 0.000 0.767 34 A CB -0.617 18.383 19.000 0.001 0.000 0.965 34 A HN 1.383 nan 8.150 nan 0.000 0.514 35 c N 2.627 121.237 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 -0.000 0.000 0.292 35 c C 2.519 176.614 174.090 0.009 0.000 1.435 35 c CA 0.928 57.267 56.329 0.017 0.000 1.791 35 c CB -1.654 40.869 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.287 109.090 108.800 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 0.309 45.410 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.696 120.525 121.223 -0.004 0.000 2.240 37 L HA 0.206 4.546 4.340 -0.000 0.000 0.211 37 L C 0.136 177.001 176.870 -0.009 0.000 1.106 37 L CA 0.045 54.879 54.840 -0.009 0.000 0.793 37 L CB -0.114 41.936 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.120 121.340 121.223 -0.006 0.000 2.296 38 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.001 0.000 1.023 38 L CA -0.059 54.778 54.840 -0.006 0.000 0.812 38 L CB 1.480 43.535 42.059 -0.006 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.663 122.162 120.500 -0.002 0.000 2.215 39 R HA 0.558 4.898 4.340 -0.000 0.000 0.336 39 R C -0.510 175.791 176.300 0.002 0.000 0.996 39 R CA -0.403 55.698 56.100 0.001 0.000 0.847 39 R CB 0.837 31.136 30.300 -0.001 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.003 115.560 114.554 0.005 0.000 2.864 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 40 T C -1.532 173.172 174.700 0.007 0.000 1.011 40 T CA -1.458 60.646 62.100 0.006 0.000 0.975 40 T CB 1.355 70.229 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