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_m 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 0.402 nan 4.420 nan 0.000 0.270 18 P C 0.093 177.353 177.300 -0.067 0.000 1.221 18 P CA -0.339 62.683 63.100 -0.129 0.000 0.788 18 P CB 0.393 32.050 31.700 -0.071 0.000 0.904 19 c N -0.454 118.140 118.600 -0.010 0.000 2.345 19 c HA 0.326 4.896 4.570 0.000 0.000 0.369 19 c C 0.862 174.968 174.090 0.026 0.000 1.273 19 c CA -0.843 55.506 56.329 0.034 0.000 2.310 19 c CB 0.909 43.477 42.510 0.097 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.006 122.939 119.914 0.032 0.000 2.901 20 V HA 0.093 4.214 4.120 0.000 0.000 0.307 20 V C -1.895 174.214 176.094 0.025 0.000 1.084 20 V CA -0.366 61.948 62.300 0.023 0.000 1.184 20 V CB -0.113 31.725 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.345 177.657 177.300 0.020 0.000 1.208 21 P CA 1.020 64.131 63.100 0.018 0.000 0.777 21 P CB 0.447 32.154 31.700 0.012 0.000 0.875 22 A N 0.240 123.072 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.271 177.870 177.584 0.024 0.000 1.323 22 A CA 1.202 53.250 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 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.099 119.121 120.200 0.033 0.000 2.287 23 E HA 0.529 4.880 4.350 0.000 0.000 0.274 23 E C -0.515 176.125 176.600 0.067 0.000 0.896 23 E CA -0.393 56.035 56.400 0.045 0.000 0.788 23 E CB 1.544 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 2.587 121.233 118.600 0.077 0.000 2.423 24 c HA 0.500 5.070 4.570 0.000 0.000 0.378 24 c C -0.443 173.757 174.090 0.184 0.000 1.244 24 c CA -0.591 55.804 56.329 0.110 0.000 1.978 24 c CB 0.539 43.094 42.510 0.075 0.000 2.252 24 c HN 0.731 nan 8.230 nan 0.000 0.526 25 F N 2.486 122.450 119.950 0.022 0.000 2.371 25 F HA 0.280 4.807 4.527 0.000 0.000 0.363 25 F C 0.330 176.148 175.800 0.029 0.000 1.122 25 F CA -0.640 57.377 58.000 0.029 0.000 1.129 25 F CB 0.039 39.051 39.000 0.020 0.000 1.173 25 F HN 0.514 nan 8.300 nan 0.000 0.489 26 D N 6.296 126.472 120.400 -0.372 0.000 2.339 26 D HA 0.060 4.700 4.640 0.000 0.000 0.256 26 D C 1.141 177.095 176.300 -0.575 0.000 1.214 26 D CA 0.205 54.004 54.000 -0.335 0.000 0.877 26 D CB 0.904 41.590 40.800 -0.191 0.000 1.111 26 D HN 0.712 nan 8.370 nan 0.000 0.478 27 L N 3.847 124.855 121.223 -0.357 0.000 2.376 27 L HA -0.123 4.217 4.340 0.000 0.000 0.219 27 L C 2.089 178.843 176.870 -0.193 0.000 1.133 27 L CA 0.244 54.913 54.840 -0.286 0.000 0.816 27 L CB -0.083 41.916 42.059 -0.100 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.116 120.012 121.223 -0.157 0.000 2.249 28 L HA 0.001 4.342 4.340 0.000 0.000 0.207 28 L C 1.848 178.662 176.870 -0.093 0.000 1.090 28 L CA 1.386 56.168 54.840 -0.096 0.000 0.802 28 L CB 0.192 42.212 42.059 -0.066 0.000 0.947 28 L HN -0.066 nan 8.230 nan 0.000 0.453 29 V N -0.491 119.351 119.914 -0.120 0.000 3.660 29 V HA 0.189 4.309 4.120 0.000 0.000 0.276 29 V C 0.644 176.680 176.094 -0.097 0.000 1.317 29 V CA -0.147 62.120 62.300 -0.056 0.000 1.097 29 V CB -0.570 31.262 31.823 0.015 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.746 121.081 120.500 -0.275 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.075 176.117 176.300 -0.181 0.000 1.053 30 R CA 0.624 56.537 56.100 -0.311 0.000 0.705 30 R CB -2.467 27.793 30.300 -0.067 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.708 117.210 119.070 -0.252 0.000 2.949 31 H HA 0.448 5.005 4.556 0.000 0.000 0.310 31 H C -0.307 175.070 175.328 0.083 0.000 1.405 31 H CA -0.531 55.521 56.048 0.007 0.000 1.253 31 H CB 2.063 31.808 29.762 -0.027 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.540 121.373 118.600 0.389 0.000 2.298 32 c HA 0.561 5.132 4.570 0.000 0.000 0.323 32 c C -0.181 173.978 174.090 0.116 0.000 1.284 32 c CA -0.587 55.900 56.329 0.262 0.000 1.577 32 c CB -0.364 42.284 42.510 0.231 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.128 121.086 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.132 176.239 176.094 0.021 0.000 1.120 33 V CA -0.944 61.365 62.300 0.015 0.000 0.980 33 V CB 1.263 33.076 31.823 -0.018 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.169 123.993 122.820 0.007 0.000 2.561 34 A HA 0.137 4.458 4.320 0.000 0.000 0.251 34 A C 1.290 178.881 177.584 0.011 0.000 1.062 34 A CA 0.589 52.632 52.037 0.009 0.000 0.761 34 A CB -0.599 18.401 19.000 0.001 0.000 0.986 34 A HN 1.381 nan 8.150 nan 0.000 0.510 35 c N 2.612 121.223 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.517 176.613 174.090 0.009 0.000 1.435 35 c CA 0.932 57.271 56.329 0.018 0.000 1.791 35 c CB -1.648 40.876 42.510 0.022 0.000 1.784 35 c HN 1.004 nan 8.230 nan 0.000 0.548 36 G N 0.279 109.082 108.800 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 1.446 176.345 174.900 -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 -0.697 120.524 121.223 -0.004 0.000 2.240 37 L HA 0.206 4.546 4.340 0.000 0.000 0.211 37 L C 0.143 177.008 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.884 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 0.126 121.346 121.223 -0.006 0.000 2.296 38 L HA 0.344 4.684 4.340 0.000 0.000 0.286 38 L C -0.080 176.790 176.870 -0.000 0.000 1.023 38 L CA -0.049 54.788 54.840 -0.005 0.000 0.812 38 L CB 1.478 43.533 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.677 122.176 120.500 -0.001 0.000 2.215 39 R HA 0.550 4.890 4.340 0.000 0.000 0.337 39 R C -0.505 175.796 176.300 0.002 0.000 1.010 39 R CA -0.397 55.703 56.100 0.001 0.000 0.871 39 R CB 0.806 31.106 30.300 -0.000 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 1.006 115.563 114.554 0.005 0.000 2.833 40 T HA 0.494 4.844 4.350 0.000 0.000 0.297 40 T C -1.525 173.179 174.700 0.007 0.000 1.015 40 T CA -1.457 60.647 62.100 0.007 0.000 0.963 40 T CB 1.352 70.226 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 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000