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_f 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 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.408 nan 4.420 nan 0.000 0.270 18 P C 0.089 177.348 177.300 -0.068 0.000 1.227 18 P CA -0.341 62.681 63.100 -0.131 0.000 0.788 18 P CB 0.397 32.054 31.700 -0.073 0.000 0.926 19 c N -0.452 118.141 118.600 -0.011 0.000 2.345 19 c HA 0.325 4.895 4.570 -0.000 0.000 0.369 19 c C 0.856 174.962 174.090 0.026 0.000 1.273 19 c CA -0.843 55.506 56.329 0.033 0.000 2.310 19 c CB 0.909 43.477 42.510 0.096 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.032 122.964 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 -0.000 0.000 0.307 20 V C -1.889 174.219 176.094 0.025 0.000 1.084 20 V CA -0.357 61.957 62.300 0.023 0.000 1.184 20 V CB -0.117 31.721 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.229 nan 4.420 nan 0.000 0.268 21 P C 0.357 177.668 177.300 0.020 0.000 1.208 21 P CA 1.024 64.135 63.100 0.018 0.000 0.777 21 P CB 0.437 32.144 31.700 0.012 0.000 0.875 22 A N 0.202 123.034 122.820 0.020 0.000 2.952 22 A HA -0.235 4.085 4.320 -0.000 0.000 0.252 22 A C 0.277 177.875 177.584 0.023 0.000 1.323 22 A CA 1.214 53.262 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 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.078 119.142 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 -0.000 0.000 0.274 23 E C -0.500 176.140 176.600 0.067 0.000 0.896 23 E CA -0.399 56.028 56.400 0.045 0.000 0.788 23 E CB 1.529 31.257 29.700 0.047 0.000 1.244 23 E HN 0.524 nan 8.360 nan 0.000 0.408 24 c N 2.607 121.253 118.600 0.077 0.000 2.354 24 c HA 0.497 5.067 4.570 -0.000 0.000 0.381 24 c C -0.421 173.781 174.090 0.186 0.000 1.240 24 c CA -0.585 55.810 56.329 0.110 0.000 2.089 24 c CB 0.501 43.056 42.510 0.075 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.450 122.414 119.950 0.022 0.000 2.350 25 F HA 0.281 4.808 4.527 0.000 0.000 0.365 25 F C 0.324 176.142 175.800 0.029 0.000 1.122 25 F CA -0.644 57.374 58.000 0.029 0.000 1.139 25 F CB 0.047 39.059 39.000 0.020 0.000 1.220 25 F HN 0.516 nan 8.300 nan 0.000 0.499 26 D N 6.303 126.485 120.400 -0.363 0.000 2.339 26 D HA 0.057 4.697 4.640 -0.000 0.000 0.256 26 D C 1.166 177.120 176.300 -0.575 0.000 1.214 26 D CA 0.225 54.026 54.000 -0.332 0.000 0.877 26 D CB 0.902 41.589 40.800 -0.189 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.848 124.860 121.223 -0.352 0.000 2.376 27 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 27 L C 2.101 178.855 176.870 -0.193 0.000 1.133 27 L CA 0.265 54.936 54.840 -0.282 0.000 0.816 27 L CB -0.090 41.912 42.059 -0.095 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.119 120.010 121.223 -0.157 0.000 2.249 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 28 L C 1.856 178.670 176.870 -0.093 0.000 1.090 28 L CA 1.387 56.169 54.840 -0.096 0.000 0.802 28 L CB 0.186 42.205 42.059 -0.065 0.000 0.947 28 L HN -0.070 nan 8.230 nan 0.000 0.453 29 V N -0.442 119.399 119.914 -0.121 0.000 3.660 29 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 29 V C 0.633 176.668 176.094 -0.099 0.000 1.317 29 V CA -0.149 62.117 62.300 -0.057 0.000 1.097 29 V CB -0.579 31.252 31.823 0.013 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.800 121.132 120.500 -0.280 0.000 3.416 30 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 30 R C -0.074 176.113 176.300 -0.190 0.000 1.053 30 R CA 0.632 56.541 56.100 -0.318 0.000 0.705 30 R CB -2.446 27.811 30.300 -0.073 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.734 117.180 119.070 -0.260 0.000 2.949 31 H HA 0.449 5.005 4.556 -0.000 0.000 0.310 31 H C -0.331 175.046 175.328 0.082 0.000 1.405 31 H CA -0.532 55.518 56.048 0.003 0.000 1.253 31 H CB 2.067 31.811 29.762 -0.031 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.528 121.361 118.600 0.388 0.000 2.298 32 c HA 0.565 5.135 4.570 -0.000 0.000 0.323 32 c C -0.202 173.957 174.090 0.115 0.000 1.284 32 c CA -0.593 55.893 56.329 0.260 0.000 1.577 32 c CB -0.347 42.302 42.510 0.231 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.127 121.084 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.137 176.244 176.094 0.021 0.000 1.120 33 V CA -0.935 61.374 62.300 0.015 0.000 0.980 33 V CB 1.259 33.071 31.823 -0.018 0.000 1.033 33 V HN 1.077 nan 8.190 nan 0.000 0.429 34 A N 1.255 124.079 122.820 0.007 0.000 2.573 34 A HA 0.129 4.449 4.320 -0.000 0.000 0.250 34 A C 1.300 178.890 177.584 0.011 0.000 1.049 34 A CA 0.608 52.651 52.037 0.009 0.000 0.767 34 A CB -0.594 18.407 19.000 0.001 0.000 0.965 34 A HN 1.385 nan 8.150 nan 0.000 0.514 35 c N 2.615 121.226 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 -0.000 0.000 0.292 35 c C 2.529 176.625 174.090 0.009 0.000 1.435 35 c CA 0.941 57.280 56.329 0.018 0.000 1.791 35 c CB -1.637 40.886 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.271 109.074 108.800 0.005 0.000 2.509 36 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 36 G HA3 -0.068 3.892 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 0.313 45.414 45.100 0.002 0.000 0.776 36 G HN 0.568 nan 8.290 nan 0.000 0.547 37 L N -0.706 120.515 121.223 -0.004 0.000 2.240 37 L HA 0.207 4.547 4.340 -0.000 0.000 0.211 37 L C 0.135 176.999 176.870 -0.009 0.000 1.106 37 L CA 0.042 54.877 54.840 -0.009 0.000 0.793 37 L CB -0.106 41.944 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.107 121.327 121.223 -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 -0.062 54.775 54.840 -0.005 0.000 0.812 38 L CB 1.483 43.539 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.655 122.154 120.500 -0.001 0.000 2.215 39 R HA 0.550 4.890 4.340 -0.000 0.000 0.337 39 R C -0.507 175.795 176.300 0.003 0.000 1.010 39 R CA -0.399 55.702 56.100 0.001 0.000 0.871 39 R CB 0.807 31.107 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 0.998 115.555 114.554 0.005 0.000 2.833 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 40 T C -1.512 173.192 174.700 0.007 0.000 1.015 40 T CA -1.462 60.642 62.100 0.007 0.000 0.963 40 T CB 1.340 70.214 68.868 0.011 0.000 0.955 40 T HN 0.280 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