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_q 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 -0.203 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.405 nan 4.420 nan 0.000 0.270 18 P C 0.091 177.350 177.300 -0.069 0.000 1.227 18 P CA -0.339 62.683 63.100 -0.130 0.000 0.788 18 P CB 0.396 32.053 31.700 -0.072 0.000 0.926 19 c N -0.459 118.134 118.600 -0.012 0.000 2.345 19 c HA 0.324 4.894 4.570 0.000 0.000 0.369 19 c C 0.855 174.960 174.090 0.025 0.000 1.273 19 c CA -0.847 55.501 56.329 0.031 0.000 2.310 19 c CB 0.909 43.475 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.037 122.969 119.914 0.030 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.890 174.219 176.094 0.024 0.000 1.084 20 V CA -0.349 61.964 62.300 0.022 0.000 1.184 20 V CB -0.131 31.706 31.823 0.023 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.353 177.664 177.300 0.019 0.000 1.208 21 P CA 1.024 64.135 63.100 0.018 0.000 0.777 21 P CB 0.444 32.151 31.700 0.012 0.000 0.875 22 A N 0.229 123.061 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.271 177.869 177.584 0.023 0.000 1.323 22 A CA 1.200 53.248 52.037 0.019 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.091 119.129 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 0.000 0.000 0.274 23 E C -0.512 176.128 176.600 0.067 0.000 0.896 23 E CA -0.396 56.031 56.400 0.045 0.000 0.788 23 E CB 1.541 31.269 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.606 121.252 118.600 0.077 0.000 2.354 24 c HA 0.498 5.068 4.570 0.000 0.000 0.381 24 c C -0.431 173.770 174.090 0.186 0.000 1.240 24 c CA -0.594 55.801 56.329 0.110 0.000 2.089 24 c CB 0.515 43.069 42.510 0.075 0.000 2.234 24 c HN 0.728 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 0.282 4.809 4.527 0.000 0.000 0.363 25 F C 0.324 176.141 175.800 0.029 0.000 1.122 25 F CA -0.642 57.376 58.000 0.029 0.000 1.129 25 F CB 0.050 39.062 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.290 126.473 120.400 -0.361 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.151 177.106 176.300 -0.575 0.000 1.214 26 D CA 0.205 54.008 54.000 -0.329 0.000 0.877 26 D CB 0.919 41.606 40.800 -0.187 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.852 124.860 121.223 -0.358 0.000 2.376 27 L HA -0.128 4.212 4.340 0.000 0.000 0.219 27 L C 2.107 178.860 176.870 -0.196 0.000 1.133 27 L CA 0.256 54.923 54.840 -0.290 0.000 0.816 27 L CB -0.093 41.905 42.059 -0.102 0.000 0.933 27 L HN 0.425 nan 8.230 nan 0.000 0.449 28 L N -1.055 120.074 121.223 -0.157 0.000 2.162 28 L HA -0.012 4.328 4.340 0.000 0.000 0.205 28 L C 1.866 178.680 176.870 -0.093 0.000 1.086 28 L CA 1.427 56.210 54.840 -0.096 0.000 0.778 28 L CB 0.158 42.178 42.059 -0.066 0.000 0.928 28 L HN -0.065 nan 8.230 nan 0.000 0.446 29 V N -0.458 119.384 119.914 -0.120 0.000 3.660 29 V HA 0.184 4.304 4.120 0.000 0.000 0.276 29 V C 0.631 176.669 176.094 -0.093 0.000 1.317 29 V CA -0.142 62.126 62.300 -0.054 0.000 1.097 29 V CB -0.584 31.249 31.823 0.016 0.000 0.863 29 V HN 0.441 nan 8.190 nan 0.000 0.438 30 R N 0.768 121.106 120.500 -0.271 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.075 176.126 176.300 -0.166 0.000 1.053 30 R CA 0.625 56.543 56.100 -0.303 0.000 0.705 30 R CB -2.465 27.796 30.300 -0.065 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.720 117.208 119.070 -0.237 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.315 175.072 175.328 0.098 0.000 1.405 31 H CA -0.525 55.534 56.048 0.018 0.000 1.253 31 H CB 2.066 31.815 29.762 -0.023 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.535 121.370 118.600 0.392 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.187 173.974 174.090 0.118 0.000 1.284 32 c CA -0.590 55.898 56.329 0.264 0.000 1.577 32 c CB -0.348 42.301 42.510 0.231 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.111 121.070 119.914 0.074 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.141 176.248 176.094 0.022 0.000 1.120 33 V CA -0.947 61.362 62.300 0.016 0.000 0.980 33 V CB 1.264 33.077 31.823 -0.017 0.000 1.033 33 V HN 1.070 nan 8.190 nan 0.000 0.429 34 A N 1.162 123.986 122.820 0.007 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.295 178.886 177.584 0.011 0.000 1.062 34 A CA 0.597 52.639 52.037 0.009 0.000 0.761 34 A CB -0.629 18.372 19.000 0.001 0.000 0.986 34 A HN 1.377 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 -0.084 4.486 4.570 0.000 0.000 0.296 35 c C 2.519 176.615 174.090 0.009 0.000 1.415 35 c CA 0.944 57.284 56.329 0.018 0.000 1.798 35 c CB -1.647 40.876 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.267 109.070 108.800 0.005 0.000 2.534 36 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 36 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 36 G C 1.444 176.343 174.900 -0.002 0.000 1.128 36 G CA 0.303 45.404 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.698 120.522 121.223 -0.004 0.000 2.240 37 L HA 0.207 4.547 4.340 0.000 0.000 0.211 37 L C 0.142 177.007 176.870 -0.009 0.000 1.106 37 L CA 0.046 54.881 54.840 -0.009 0.000 0.793 37 L CB -0.111 41.939 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.139 121.358 121.223 -0.006 0.000 2.296 38 L HA 0.343 4.683 4.340 0.000 0.000 0.286 38 L C -0.076 176.794 176.870 -0.000 0.000 1.023 38 L CA -0.050 54.787 54.840 -0.005 0.000 0.812 38 L CB 1.472 43.527 42.059 -0.005 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.681 122.181 120.500 -0.001 0.000 2.215 39 R HA 0.549 4.889 4.340 0.000 0.000 0.337 39 R C -0.504 175.798 176.300 0.002 0.000 1.010 39 R CA -0.397 55.704 56.100 0.001 0.000 0.871 39 R CB 0.798 31.098 30.300 -0.000 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 1.008 115.565 114.554 0.005 0.000 2.833 40 T HA 0.497 4.847 4.350 0.000 0.000 0.297 40 T C -1.531 173.173 174.700 0.007 0.000 1.015 40 T CA -1.458 60.646 62.100 0.007 0.000 0.963 40 T CB 1.364 70.239 68.868 0.010 0.000 0.955 40 T HN 0.281 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000