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_d 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 0.000 174.576 174.700 -0.206 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 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.083 177.340 177.300 -0.071 0.000 1.221 18 P CA -0.340 62.681 63.100 -0.132 0.000 0.788 18 P CB 0.394 32.050 31.700 -0.072 0.000 0.904 19 c N -0.477 118.114 118.600 -0.015 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.858 174.962 174.090 0.024 0.000 1.273 19 c CA -0.842 55.505 56.329 0.030 0.000 2.310 19 c CB 0.933 43.498 42.510 0.092 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.008 122.940 119.914 0.030 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.896 174.213 176.094 0.024 0.000 1.084 20 V CA -0.342 61.971 62.300 0.022 0.000 1.184 20 V CB -0.122 31.715 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.242 nan 4.420 nan 0.000 0.269 21 P C 0.338 177.649 177.300 0.019 0.000 1.215 21 P CA 1.016 64.126 63.100 0.017 0.000 0.780 21 P CB 0.458 32.165 31.700 0.012 0.000 0.898 22 A N 0.247 123.079 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.268 177.867 177.584 0.024 0.000 1.323 22 A CA 1.190 53.238 52.037 0.019 0.000 0.957 22 A CB -2.472 16.536 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.097 119.123 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.517 176.123 176.600 0.067 0.000 0.896 23 E CA -0.395 56.032 56.400 0.046 0.000 0.788 23 E CB 1.543 31.272 29.700 0.047 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.601 121.247 118.600 0.077 0.000 2.354 24 c HA 0.500 5.070 4.570 0.000 0.000 0.381 24 c C -0.439 173.763 174.090 0.187 0.000 1.240 24 c CA -0.591 55.804 56.329 0.110 0.000 2.089 24 c CB 0.522 43.078 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.480 122.444 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 4.527 -0.000 0.000 0.363 25 F C 0.318 176.135 175.800 0.029 0.000 1.122 25 F CA -0.658 57.360 58.000 0.029 0.000 1.129 25 F CB 0.059 39.071 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.299 126.484 120.400 -0.358 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.132 177.091 176.300 -0.569 0.000 1.214 26 D CA 0.199 54.002 54.000 -0.327 0.000 0.877 26 D CB 0.912 41.601 40.800 -0.185 0.000 1.111 26 D HN 0.717 nan 8.370 nan 0.000 0.478 27 L N 3.853 124.863 121.223 -0.355 0.000 2.376 27 L HA -0.121 4.219 4.340 0.000 0.000 0.219 27 L C 2.075 178.827 176.870 -0.196 0.000 1.133 27 L CA 0.225 54.891 54.840 -0.290 0.000 0.816 27 L CB -0.075 41.922 42.059 -0.103 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.136 119.992 121.223 -0.159 0.000 2.249 28 L HA 0.004 4.344 4.340 0.000 0.000 0.207 28 L C 1.851 178.666 176.870 -0.093 0.000 1.090 28 L CA 1.380 56.162 54.840 -0.096 0.000 0.802 28 L CB 0.199 42.218 42.059 -0.066 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.436 119.406 119.914 -0.119 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.633 176.672 176.094 -0.092 0.000 1.317 29 V CA -0.144 62.124 62.300 -0.054 0.000 1.097 29 V CB -0.576 31.257 31.823 0.016 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.755 121.092 120.500 -0.272 0.000 3.416 30 R HA -0.184 4.155 4.340 0.000 0.000 0.263 30 R C -0.067 176.131 176.300 -0.169 0.000 1.053 30 R CA 0.627 56.543 56.100 -0.306 0.000 0.705 30 R CB -2.461 27.798 30.300 -0.067 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.723 117.206 119.070 -0.234 0.000 2.949 31 H HA 0.451 5.007 4.556 0.000 0.000 0.310 31 H C -0.312 175.077 175.328 0.102 0.000 1.405 31 H CA -0.523 55.537 56.048 0.021 0.000 1.253 31 H CB 2.069 31.818 29.762 -0.021 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.521 121.358 118.600 0.395 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.202 173.961 174.090 0.121 0.000 1.284 32 c CA -0.590 55.899 56.329 0.267 0.000 1.577 32 c CB -0.331 42.318 42.510 0.231 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.149 121.109 119.914 0.076 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.139 176.247 176.094 0.023 0.000 1.120 33 V CA -0.932 61.379 62.300 0.018 0.000 0.980 33 V CB 1.261 33.075 31.823 -0.015 0.000 1.033 33 V HN 1.077 nan 8.190 nan 0.000 0.429 34 A N 1.256 124.080 122.820 0.008 0.000 2.561 34 A HA 0.131 4.451 4.320 0.000 0.000 0.251 34 A C 1.291 178.882 177.584 0.012 0.000 1.062 34 A CA 0.600 52.643 52.037 0.010 0.000 0.761 34 A CB -0.580 18.421 19.000 0.001 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.619 121.231 118.600 0.019 0.000 2.413 35 c HA -0.073 4.497 4.570 0.000 0.000 0.292 35 c C 2.519 176.615 174.090 0.010 0.000 1.435 35 c CA 0.918 57.258 56.329 0.018 0.000 1.791 35 c CB -1.644 40.879 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.289 109.092 108.800 0.006 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 1.443 176.342 174.900 -0.002 0.000 1.128 36 G CA 0.311 45.412 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.709 120.512 121.223 -0.004 0.000 2.240 37 L HA 0.211 4.551 4.340 0.000 0.000 0.211 37 L C 0.133 176.998 176.870 -0.008 0.000 1.106 37 L CA 0.039 54.874 54.840 -0.009 0.000 0.793 37 L CB -0.103 41.947 42.059 -0.014 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.083 121.303 121.223 -0.005 0.000 2.296 38 L HA 0.350 4.690 4.340 0.000 0.000 0.286 38 L C -0.087 176.783 176.870 -0.000 0.000 1.023 38 L CA -0.068 54.769 54.840 -0.005 0.000 0.812 38 L CB 1.503 43.559 42.059 -0.005 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.641 122.140 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.521 175.780 176.300 0.002 0.000 0.996 39 R CA -0.405 55.695 56.100 0.001 0.000 0.847 39 R CB 0.839 31.139 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.001 115.558 114.554 0.005 0.000 2.864 40 T HA 0.497 4.847 4.350 0.000 0.000 0.299 40 T C -1.534 173.171 174.700 0.007 0.000 1.011 40 T CA -1.455 60.650 62.100 0.007 0.000 0.975 40 T CB 1.361 70.235 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000