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_4 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 -0.162 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.403 nan 4.420 nan 0.000 0.270 18 P C 0.090 177.349 177.300 -0.068 0.000 1.221 18 P CA -0.338 62.685 63.100 -0.129 0.000 0.788 18 P CB 0.394 32.051 31.700 -0.070 0.000 0.904 19 c N -0.478 118.116 118.600 -0.011 0.000 2.345 19 c HA 0.329 4.899 4.570 -0.000 0.000 0.369 19 c C 0.851 174.957 174.090 0.026 0.000 1.273 19 c CA -0.842 55.506 56.329 0.033 0.000 2.310 19 c CB 0.928 43.496 42.510 0.096 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.009 122.942 119.914 0.031 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.897 174.211 176.094 0.025 0.000 1.084 20 V CA -0.357 61.957 62.300 0.023 0.000 1.184 20 V CB -0.119 31.718 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.236 nan 4.420 nan 0.000 0.268 21 P C 0.348 177.659 177.300 0.020 0.000 1.208 21 P CA 1.019 64.130 63.100 0.018 0.000 0.777 21 P CB 0.449 32.157 31.700 0.012 0.000 0.875 22 A N 0.238 123.070 122.820 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 1.202 53.250 52.037 0.019 0.000 0.957 22 A CB -2.473 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 -1.102 119.118 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 23 E C -0.519 176.121 176.600 0.067 0.000 0.896 23 E CA -0.395 56.032 56.400 0.045 0.000 0.788 23 E CB 1.547 31.275 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.601 121.247 118.600 0.077 0.000 2.423 24 c HA 0.499 5.069 4.570 -0.000 0.000 0.378 24 c C -0.440 173.761 174.090 0.185 0.000 1.244 24 c CA -0.590 55.805 56.329 0.110 0.000 1.978 24 c CB 0.528 43.083 42.510 0.074 0.000 2.252 24 c HN 0.729 nan 8.230 nan 0.000 0.526 25 F N 2.494 122.457 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.323 176.141 175.800 0.029 0.000 1.122 25 F CA -0.644 57.373 58.000 0.029 0.000 1.129 25 F CB 0.043 39.056 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.279 126.454 120.400 -0.375 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.130 177.080 176.300 -0.583 0.000 1.214 26 D CA 0.202 53.999 54.000 -0.338 0.000 0.877 26 D CB 0.914 41.599 40.800 -0.191 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.848 124.854 121.223 -0.362 0.000 2.376 27 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 27 L C 2.087 178.840 176.870 -0.195 0.000 1.133 27 L CA 0.233 54.898 54.840 -0.292 0.000 0.816 27 L CB -0.080 41.917 42.059 -0.104 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.097 120.031 121.223 -0.159 0.000 2.249 28 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 28 L C 1.842 178.656 176.870 -0.093 0.000 1.090 28 L CA 1.396 56.178 54.840 -0.097 0.000 0.802 28 L CB 0.191 42.210 42.059 -0.066 0.000 0.947 28 L HN -0.067 nan 8.230 nan 0.000 0.453 29 V N -0.446 119.396 119.914 -0.121 0.000 3.660 29 V HA 0.190 4.310 4.120 -0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.093 0.000 1.317 29 V CA -0.156 62.111 62.300 -0.055 0.000 1.097 29 V CB -0.573 31.260 31.823 0.017 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.762 121.099 120.500 -0.272 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.057 176.147 176.300 -0.160 0.000 1.053 30 R CA 0.633 56.552 56.100 -0.302 0.000 0.705 30 R CB -2.454 27.810 30.300 -0.060 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.718 117.213 119.070 -0.233 0.000 2.949 31 H HA 0.456 5.012 4.556 -0.000 0.000 0.310 31 H C -0.312 175.078 175.328 0.104 0.000 1.405 31 H CA -0.522 55.540 56.048 0.024 0.000 1.253 31 H CB 2.052 31.802 29.762 -0.021 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.508 121.345 118.600 0.395 0.000 2.298 32 c HA 0.565 5.134 4.570 -0.000 0.000 0.323 32 c C -0.219 173.941 174.090 0.116 0.000 1.284 32 c CA -0.596 55.892 56.329 0.264 0.000 1.577 32 c CB -0.309 42.340 42.510 0.231 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.089 121.046 119.914 0.073 0.000 3.007 33 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 33 V C 0.138 176.245 176.094 0.021 0.000 1.120 33 V CA -0.935 61.374 62.300 0.015 0.000 0.980 33 V CB 1.265 33.077 31.823 -0.017 0.000 1.033 33 V HN 1.078 nan 8.190 nan 0.000 0.429 34 A N 1.224 124.048 122.820 0.007 0.000 2.561 34 A HA 0.130 4.450 4.320 -0.000 0.000 0.251 34 A C 1.300 178.891 177.584 0.011 0.000 1.062 34 A CA 0.602 52.645 52.037 0.009 0.000 0.761 34 A CB -0.608 18.392 19.000 0.000 0.000 0.986 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 c N 2.615 121.226 118.600 0.018 0.000 2.399 35 c HA -0.085 4.485 4.570 -0.000 0.000 0.296 35 c C 2.525 176.620 174.090 0.009 0.000 1.415 35 c CA 0.950 57.289 56.329 0.017 0.000 1.798 35 c CB -1.646 40.877 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.263 109.066 108.800 0.005 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 1.446 176.345 174.900 -0.002 0.000 1.128 36 G CA 0.310 45.411 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.707 120.513 121.223 -0.004 0.000 2.240 37 L HA 0.208 4.548 4.340 -0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.884 54.840 -0.009 0.000 0.793 37 L CB -0.106 41.944 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.144 121.363 121.223 -0.006 0.000 2.296 38 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 38 L C -0.082 176.787 176.870 -0.001 0.000 1.023 38 L CA -0.054 54.783 54.840 -0.006 0.000 0.812 38 L CB 1.473 43.528 42.059 -0.006 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.693 122.192 120.500 -0.002 0.000 2.215 39 R HA 0.547 4.887 4.340 -0.000 0.000 0.337 39 R C -0.497 175.805 176.300 0.002 0.000 1.010 39 R CA -0.392 55.708 56.100 0.001 0.000 0.871 39 R CB 0.774 31.074 30.300 -0.001 0.000 1.134 39 R HN 0.680 nan 8.270 nan 0.000 0.477 40 T N 1.003 115.560 114.554 0.005 0.000 2.833 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 40 T C -1.527 173.177 174.700 0.007 0.000 1.015 40 T CA -1.464 60.640 62.100 0.006 0.000 0.963 40 T CB 1.359 70.233 68.868 0.010 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000