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 0.000 174.579 174.700 -0.202 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.089 177.349 177.300 -0.067 0.000 1.227 18 P CA -0.341 62.682 63.100 -0.128 0.000 0.788 18 P CB 0.394 32.052 31.700 -0.071 0.000 0.926 19 c N -0.490 118.103 118.600 -0.010 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.848 174.953 174.090 0.026 0.000 1.273 19 c CA -0.845 55.504 56.329 0.033 0.000 2.310 19 c CB 0.913 43.480 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.016 122.948 119.914 0.031 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.891 174.218 176.094 0.024 0.000 1.084 20 V CA -0.350 61.964 62.300 0.023 0.000 1.184 20 V CB -0.131 31.706 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.228 nan 4.420 nan 0.000 0.268 21 P C 0.357 177.668 177.300 0.019 0.000 1.208 21 P CA 1.026 64.136 63.100 0.018 0.000 0.777 21 P CB 0.433 32.140 31.700 0.012 0.000 0.875 22 A N 0.210 123.042 122.820 0.020 0.000 2.952 22 A HA -0.235 4.085 4.320 0.000 0.000 0.252 22 A C 0.274 177.872 177.584 0.023 0.000 1.323 22 A CA 1.216 53.264 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 0.606 nan 8.150 nan 0.000 0.799 23 E N -1.088 119.132 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.509 176.131 176.600 0.067 0.000 0.896 23 E CA -0.400 56.027 56.400 0.045 0.000 0.788 23 E CB 1.525 31.253 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.612 121.258 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.422 173.778 174.090 0.183 0.000 1.240 24 c CA -0.591 55.803 56.329 0.109 0.000 2.089 24 c CB 0.508 43.063 42.510 0.074 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.476 122.439 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.317 176.135 175.800 0.029 0.000 1.122 25 F CA -0.638 57.380 58.000 0.029 0.000 1.129 25 F CB 0.053 39.065 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.303 126.481 120.400 -0.370 0.000 2.339 26 D HA 0.063 4.703 4.640 0.000 0.000 0.256 26 D C 1.143 177.099 176.300 -0.573 0.000 1.214 26 D CA 0.201 54.002 54.000 -0.332 0.000 0.877 26 D CB 0.910 41.597 40.800 -0.189 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.840 124.849 121.223 -0.356 0.000 2.376 27 L HA -0.126 4.214 4.340 0.000 0.000 0.219 27 L C 2.092 178.846 176.870 -0.193 0.000 1.133 27 L CA 0.252 54.921 54.840 -0.286 0.000 0.816 27 L CB -0.091 41.909 42.059 -0.099 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.082 120.047 121.223 -0.157 0.000 2.202 28 L HA -0.005 4.335 4.340 0.000 0.000 0.205 28 L C 1.869 178.683 176.870 -0.092 0.000 1.083 28 L CA 1.405 56.188 54.840 -0.095 0.000 0.790 28 L CB 0.168 42.188 42.059 -0.065 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.408 119.435 119.914 -0.119 0.000 3.660 29 V HA 0.180 4.300 4.120 0.000 0.000 0.276 29 V C 0.636 176.674 176.094 -0.094 0.000 1.317 29 V CA -0.135 62.133 62.300 -0.054 0.000 1.097 29 V CB -0.606 31.227 31.823 0.016 0.000 0.863 29 V HN 0.444 nan 8.190 nan 0.000 0.438 30 R N 0.760 121.097 120.500 -0.271 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.064 176.133 176.300 -0.170 0.000 1.053 30 R CA 0.631 56.549 56.100 -0.303 0.000 0.705 30 R CB -2.451 27.810 30.300 -0.065 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.720 117.204 119.070 -0.243 0.000 2.949 31 H HA 0.453 5.009 4.556 -0.000 0.000 0.310 31 H C -0.318 175.065 175.328 0.091 0.000 1.405 31 H CA -0.530 55.525 56.048 0.012 0.000 1.253 31 H CB 2.062 31.808 29.762 -0.026 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.521 121.353 118.600 0.387 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.204 173.955 174.090 0.115 0.000 1.284 32 c CA -0.593 55.892 56.329 0.260 0.000 1.577 32 c CB -0.326 42.322 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.118 121.075 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.144 176.250 176.094 0.021 0.000 1.120 33 V CA -0.938 61.371 62.300 0.015 0.000 0.980 33 V CB 1.267 33.079 31.823 -0.018 0.000 1.033 33 V HN 1.073 nan 8.190 nan 0.000 0.429 34 A N 1.207 124.031 122.820 0.006 0.000 2.561 34 A HA 0.130 4.450 4.320 0.000 0.000 0.251 34 A C 1.295 178.885 177.584 0.010 0.000 1.062 34 A CA 0.595 52.638 52.037 0.009 0.000 0.761 34 A CB -0.606 18.394 19.000 0.000 0.000 0.986 34 A HN 1.378 nan 8.150 nan 0.000 0.510 35 c N 2.618 121.229 118.600 0.018 0.000 2.413 35 c HA -0.081 4.489 4.570 0.000 0.000 0.292 35 c C 2.522 176.618 174.090 0.009 0.000 1.435 35 c CA 0.933 57.273 56.329 0.017 0.000 1.791 35 c CB -1.648 40.876 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.287 109.090 108.800 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 1.447 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.310 45.411 45.100 0.002 0.000 0.776 36 G HN 0.568 nan 8.290 nan 0.000 0.547 37 L N -0.698 120.523 121.223 -0.004 0.000 2.240 37 L HA 0.203 4.543 4.340 0.000 0.000 0.211 37 L C 0.145 177.010 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.884 54.840 -0.009 0.000 0.793 37 L CB -0.116 41.934 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.122 121.342 121.223 -0.006 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.081 176.788 176.870 -0.000 0.000 1.023 38 L CA -0.053 54.784 54.840 -0.005 0.000 0.812 38 L CB 1.472 43.528 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.674 122.173 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.336 39 R C -0.508 175.793 176.300 0.002 0.000 0.996 39 R CA -0.400 55.700 56.100 0.001 0.000 0.847 39 R CB 0.826 31.125 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.005 115.562 114.554 0.005 0.000 2.864 40 T HA 0.494 4.844 4.350 0.000 0.000 0.299 40 T C -1.535 173.169 174.700 0.007 0.000 1.011 40 T CA -1.458 60.646 62.100 0.007 0.000 0.975 40 T CB 1.359 70.234 68.868 0.010 0.000 0.962 40 T HN 0.281 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000