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_e 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 -0.204 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.404 nan 4.420 nan 0.000 0.270 18 P C 0.094 177.352 177.300 -0.070 0.000 1.221 18 P CA -0.341 62.680 63.100 -0.132 0.000 0.788 18 P CB 0.392 32.048 31.700 -0.073 0.000 0.904 19 c N -0.437 118.155 118.600 -0.014 0.000 2.345 19 c HA 0.323 4.893 4.570 -0.000 0.000 0.369 19 c C 0.870 174.974 174.090 0.024 0.000 1.273 19 c CA -0.846 55.501 56.329 0.030 0.000 2.310 19 c CB 0.902 43.468 42.510 0.093 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.007 122.939 119.914 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 -0.348 61.965 62.300 0.022 0.000 1.184 20 V CB -0.128 31.709 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.245 nan 4.420 nan 0.000 0.269 21 P C 0.339 177.650 177.300 0.019 0.000 1.215 21 P CA 1.014 64.124 63.100 0.017 0.000 0.780 21 P CB 0.466 32.173 31.700 0.012 0.000 0.898 22 A N 0.279 123.111 122.820 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 1.184 53.232 52.037 0.018 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.071 119.149 120.200 0.033 0.000 2.287 23 E HA 0.523 4.873 4.350 -0.000 0.000 0.274 23 E C -0.514 176.126 176.600 0.067 0.000 0.896 23 E CA -0.400 56.028 56.400 0.045 0.000 0.788 23 E CB 1.517 31.245 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.618 121.264 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 -0.000 0.000 0.381 24 c C -0.407 173.795 174.090 0.186 0.000 1.240 24 c CA -0.590 55.805 56.329 0.110 0.000 2.089 24 c CB 0.494 43.049 42.510 0.075 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.481 122.445 119.950 0.022 0.000 2.371 25 F HA 0.282 4.808 4.527 -0.000 0.000 0.363 25 F C 0.325 176.142 175.800 0.029 0.000 1.122 25 F CA -0.638 57.379 58.000 0.029 0.000 1.129 25 F CB 0.048 39.060 39.000 0.020 0.000 1.173 25 F HN 0.517 nan 8.300 nan 0.000 0.489 26 D N 6.262 126.450 120.400 -0.353 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.130 177.088 176.300 -0.571 0.000 1.214 26 D CA 0.206 54.011 54.000 -0.325 0.000 0.877 26 D CB 0.926 41.616 40.800 -0.184 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.851 124.863 121.223 -0.352 0.000 2.376 27 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 27 L C 2.086 178.839 176.870 -0.194 0.000 1.133 27 L CA 0.229 54.897 54.840 -0.286 0.000 0.816 27 L CB -0.075 41.924 42.059 -0.100 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.066 120.062 121.223 -0.158 0.000 2.162 28 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 28 L C 1.860 178.674 176.870 -0.094 0.000 1.086 28 L CA 1.415 56.197 54.840 -0.096 0.000 0.778 28 L CB 0.173 42.193 42.059 -0.066 0.000 0.928 28 L HN -0.067 nan 8.230 nan 0.000 0.446 29 V N -0.438 119.404 119.914 -0.120 0.000 3.660 29 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 29 V C 0.634 176.669 176.094 -0.097 0.000 1.317 29 V CA -0.147 62.120 62.300 -0.055 0.000 1.097 29 V CB -0.593 31.240 31.823 0.016 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.774 121.107 120.500 -0.278 0.000 3.416 30 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 30 R C -0.063 176.127 176.300 -0.183 0.000 1.053 30 R CA 0.632 56.541 56.100 -0.318 0.000 0.705 30 R CB -2.445 27.810 30.300 -0.075 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.723 117.197 119.070 -0.250 0.000 2.949 31 H HA 0.451 5.007 4.556 -0.000 0.000 0.310 31 H C -0.308 175.076 175.328 0.093 0.000 1.405 31 H CA -0.531 55.523 56.048 0.010 0.000 1.253 31 H CB 2.058 31.804 29.762 -0.026 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.513 121.347 118.600 0.389 0.000 2.298 32 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 32 c C -0.200 173.960 174.090 0.117 0.000 1.284 32 c CA -0.592 55.895 56.329 0.263 0.000 1.577 32 c CB -0.320 42.328 42.510 0.231 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.113 121.072 119.914 0.074 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.139 176.246 176.094 0.022 0.000 1.120 33 V CA -0.939 61.371 62.300 0.017 0.000 0.980 33 V CB 1.263 33.076 31.823 -0.016 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.219 124.043 122.820 0.007 0.000 2.573 34 A HA 0.128 4.448 4.320 -0.000 0.000 0.250 34 A C 1.300 178.891 177.584 0.011 0.000 1.049 34 A CA 0.603 52.646 52.037 0.010 0.000 0.767 34 A CB -0.614 18.386 19.000 0.001 0.000 0.965 34 A HN 1.383 nan 8.150 nan 0.000 0.514 35 c N 2.621 121.232 118.600 0.019 0.000 2.399 35 c HA -0.084 4.486 4.570 -0.000 0.000 0.296 35 c C 2.525 176.621 174.090 0.010 0.000 1.415 35 c CA 0.948 57.288 56.329 0.018 0.000 1.798 35 c CB -1.649 40.875 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.275 109.079 108.800 0.006 0.000 2.534 36 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 36 G HA3 -0.068 3.892 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 0.308 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 -0.701 120.520 121.223 -0.004 0.000 2.240 37 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.008 0.000 1.106 37 L CA 0.051 54.886 54.840 -0.009 0.000 0.793 37 L CB -0.113 41.937 42.059 -0.014 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.106 121.326 121.223 -0.005 0.000 2.296 38 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 38 L C -0.084 176.786 176.870 0.000 0.000 1.023 38 L CA -0.057 54.780 54.840 -0.004 0.000 0.812 38 L CB 1.489 43.545 42.059 -0.004 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.673 122.172 120.500 -0.001 0.000 2.215 39 R HA 0.555 4.895 4.340 -0.000 0.000 0.337 39 R C -0.508 175.793 176.300 0.003 0.000 1.010 39 R CA -0.399 55.702 56.100 0.001 0.000 0.871 39 R CB 0.817 31.117 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.009 115.567 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 40 T C -1.536 173.168 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.363 70.238 68.868 0.011 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 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000