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_w 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 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.081 177.340 177.300 -0.068 0.000 1.227 18 P CA -0.340 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.394 32.052 31.700 -0.071 0.000 0.926 19 c N -0.464 118.129 118.600 -0.012 0.000 2.345 19 c HA 0.328 4.898 4.570 -0.000 0.000 0.369 19 c C 0.860 174.965 174.090 0.025 0.000 1.273 19 c CA -0.847 55.501 56.329 0.032 0.000 2.310 19 c CB 0.929 43.495 42.510 0.094 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.018 122.951 119.914 0.030 0.000 2.901 20 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 20 V C -1.894 174.215 176.094 0.024 0.000 1.084 20 V CA -0.337 61.977 62.300 0.022 0.000 1.184 20 V CB -0.132 31.705 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.243 nan 4.420 nan 0.000 0.269 21 P C 0.341 177.652 177.300 0.019 0.000 1.215 21 P CA 1.018 64.128 63.100 0.018 0.000 0.780 21 P CB 0.463 32.170 31.700 0.012 0.000 0.898 22 A N 0.267 123.100 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 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 0.019 0.000 0.957 22 A CB -2.474 16.535 19.000 0.014 0.000 1.130 22 A HN 0.603 nan 8.150 nan 0.000 0.799 23 E N -1.089 119.131 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 23 E C -0.505 176.135 176.600 0.067 0.000 0.896 23 E CA -0.397 56.031 56.400 0.045 0.000 0.788 23 E CB 1.536 31.264 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.603 121.249 118.600 0.076 0.000 2.354 24 c HA 0.498 5.068 4.570 -0.000 0.000 0.381 24 c C -0.427 173.774 174.090 0.185 0.000 1.240 24 c CA -0.588 55.807 56.329 0.110 0.000 2.089 24 c CB 0.504 43.059 42.510 0.075 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.468 122.431 119.950 0.022 0.000 2.371 25 F HA 0.285 4.812 4.527 -0.000 0.000 0.363 25 F C 0.306 176.123 175.800 0.029 0.000 1.122 25 F CA -0.662 57.355 58.000 0.029 0.000 1.129 25 F CB 0.051 39.063 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.271 126.449 120.400 -0.370 0.000 2.339 26 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 26 D C 1.134 177.086 176.300 -0.580 0.000 1.214 26 D CA 0.205 54.004 54.000 -0.335 0.000 0.877 26 D CB 0.917 41.605 40.800 -0.187 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.850 121.223 -0.361 0.000 2.376 27 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 27 L C 2.085 178.838 176.870 -0.195 0.000 1.133 27 L CA 0.236 54.901 54.840 -0.291 0.000 0.816 27 L CB -0.083 41.914 42.059 -0.103 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.068 120.061 121.223 -0.158 0.000 2.162 28 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 28 L C 1.866 178.681 176.870 -0.093 0.000 1.086 28 L CA 1.419 56.201 54.840 -0.096 0.000 0.778 28 L CB 0.165 42.185 42.059 -0.066 0.000 0.928 28 L HN -0.068 nan 8.230 nan 0.000 0.446 29 V N -0.387 119.456 119.914 -0.119 0.000 3.660 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 29 V C 0.641 176.678 176.094 -0.095 0.000 1.317 29 V CA -0.132 62.136 62.300 -0.054 0.000 1.097 29 V CB -0.603 31.230 31.823 0.016 0.000 0.863 29 V HN 0.445 nan 8.190 nan 0.000 0.438 30 R N 0.741 121.078 120.500 -0.272 0.000 3.416 30 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 30 R C -0.059 176.141 176.300 -0.167 0.000 1.053 30 R CA 0.636 56.554 56.100 -0.303 0.000 0.705 30 R CB -2.453 27.808 30.300 -0.065 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.720 117.208 119.070 -0.236 0.000 2.949 31 H HA 0.450 5.006 4.556 -0.000 0.000 0.310 31 H C -0.312 175.074 175.328 0.098 0.000 1.405 31 H CA -0.533 55.526 56.048 0.019 0.000 1.253 31 H CB 2.057 31.805 29.762 -0.023 0.000 1.932 31 H HN 0.145 nan 8.280 nan 0.000 0.602 32 c N 2.511 121.346 118.600 0.392 0.000 2.298 32 c HA 0.567 5.137 4.570 -0.000 0.000 0.323 32 c C -0.196 173.964 174.090 0.117 0.000 1.284 32 c CA -0.588 55.898 56.329 0.262 0.000 1.577 32 c CB -0.324 42.324 42.510 0.230 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.099 121.057 119.914 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 0.021 0.000 1.120 33 V CA -0.942 61.368 62.300 0.016 0.000 0.980 33 V CB 1.253 33.066 31.823 -0.017 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.184 124.008 122.820 0.007 0.000 2.561 34 A HA 0.136 4.455 4.320 -0.000 0.000 0.251 34 A C 1.292 178.883 177.584 0.011 0.000 1.062 34 A CA 0.598 52.641 52.037 0.009 0.000 0.761 34 A CB -0.585 18.416 19.000 0.001 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.621 121.232 118.600 0.018 0.000 2.413 35 c HA -0.078 4.492 4.570 -0.000 0.000 0.292 35 c C 2.531 176.626 174.090 0.009 0.000 1.435 35 c CA 0.918 57.258 56.329 0.018 0.000 1.791 35 c CB -1.647 40.876 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.329 109.132 108.800 0.005 0.000 2.509 36 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 36 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 36 G C 1.446 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.331 45.432 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.716 120.505 121.223 -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 0.038 54.872 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 0.110 121.330 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.065 54.772 54.840 -0.005 0.000 0.812 38 L CB 1.482 43.538 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.659 122.158 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 -0.000 0.000 0.336 39 R C -0.513 175.788 176.300 0.002 0.000 0.996 39 R CA -0.401 55.699 56.100 0.001 0.000 0.847 39 R CB 0.820 31.119 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.004 115.561 114.554 0.005 0.000 2.864 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 40 T C -1.531 173.173 174.700 0.007 0.000 1.011 40 T CA -1.458 60.646 62.100 0.007 0.000 0.975 40 T CB 1.354 70.228 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