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_a 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 0.405 nan 4.420 nan 0.000 0.270 18 P C 0.097 177.357 177.300 -0.067 0.000 1.221 18 P CA -0.341 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.392 32.050 31.700 -0.070 0.000 0.904 19 c N -0.476 118.118 118.600 -0.010 0.000 2.345 19 c HA 0.325 4.895 4.570 0.000 0.000 0.369 19 c C 0.853 174.958 174.090 0.026 0.000 1.273 19 c CA -0.844 55.505 56.329 0.033 0.000 2.310 19 c CB 0.906 43.473 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.018 122.951 119.914 0.031 0.000 2.901 20 V HA 0.090 4.211 4.120 0.000 0.000 0.307 20 V C -1.891 174.218 176.094 0.025 0.000 1.084 20 V CA -0.354 61.960 62.300 0.023 0.000 1.184 20 V CB -0.125 31.712 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.227 nan 4.420 nan 0.000 0.268 21 P C 0.363 177.675 177.300 0.020 0.000 1.208 21 P CA 1.032 64.142 63.100 0.018 0.000 0.777 21 P CB 0.434 32.141 31.700 0.012 0.000 0.875 22 A N 0.198 123.030 122.820 0.020 0.000 2.952 22 A HA -0.236 4.084 4.320 0.000 0.000 0.252 22 A C 0.280 177.878 177.584 0.023 0.000 1.323 22 A CA 1.225 53.273 52.037 0.019 0.000 0.957 22 A CB -2.471 16.537 19.000 0.014 0.000 1.130 22 A HN 0.606 nan 8.150 nan 0.000 0.799 23 E N -1.080 119.140 120.200 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 -0.404 56.023 56.400 0.045 0.000 0.788 23 E CB 1.524 31.252 29.700 0.047 0.000 1.244 23 E HN 0.523 nan 8.360 nan 0.000 0.408 24 c N 2.629 121.275 118.600 0.076 0.000 2.354 24 c HA 0.492 5.062 4.570 0.000 0.000 0.381 24 c C -0.398 173.802 174.090 0.184 0.000 1.240 24 c CA -0.590 55.804 56.329 0.109 0.000 2.089 24 c CB 0.482 43.036 42.510 0.074 0.000 2.234 24 c HN 0.725 nan 8.230 nan 0.000 0.544 25 F N 2.486 122.449 119.950 0.022 0.000 2.371 25 F HA 0.280 4.807 4.527 0.000 0.000 0.363 25 F C 0.328 176.145 175.800 0.029 0.000 1.122 25 F CA -0.637 57.380 58.000 0.029 0.000 1.129 25 F CB 0.047 39.059 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.303 126.477 120.400 -0.377 0.000 2.339 26 D HA 0.064 4.704 4.640 0.000 0.000 0.256 26 D C 1.144 177.096 176.300 -0.580 0.000 1.214 26 D CA 0.200 53.998 54.000 -0.337 0.000 0.877 26 D CB 0.912 41.597 40.800 -0.191 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.829 124.836 121.223 -0.360 0.000 2.376 27 L HA -0.125 4.215 4.340 0.000 0.000 0.219 27 L C 2.092 178.846 176.870 -0.194 0.000 1.133 27 L CA 0.259 54.926 54.840 -0.288 0.000 0.816 27 L CB -0.082 41.917 42.059 -0.100 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.110 120.019 121.223 -0.158 0.000 2.249 28 L HA -0.003 4.337 4.340 0.000 0.000 0.207 28 L C 1.839 178.654 176.870 -0.092 0.000 1.090 28 L CA 1.388 56.170 54.840 -0.096 0.000 0.802 28 L CB 0.196 42.215 42.059 -0.066 0.000 0.947 28 L HN -0.067 nan 8.230 nan 0.000 0.453 29 V N -0.474 119.368 119.914 -0.119 0.000 3.660 29 V HA 0.188 4.308 4.120 0.000 0.000 0.276 29 V C 0.639 176.678 176.094 -0.093 0.000 1.317 29 V CA -0.160 62.108 62.300 -0.054 0.000 1.097 29 V CB -0.559 31.273 31.823 0.016 0.000 0.863 29 V HN 0.432 nan 8.190 nan 0.000 0.438 30 R N 0.774 121.112 120.500 -0.270 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.063 176.141 176.300 -0.161 0.000 1.053 30 R CA 0.636 56.556 56.100 -0.300 0.000 0.705 30 R CB -2.445 27.819 30.300 -0.061 0.000 1.124 30 R HN 0.590 nan 8.270 nan 0.000 0.444 31 H N -1.711 117.216 119.070 -0.238 0.000 2.949 31 H HA 0.446 5.002 4.556 0.000 0.000 0.310 31 H C -0.314 175.070 175.328 0.094 0.000 1.405 31 H CA -0.540 55.518 56.048 0.017 0.000 1.253 31 H CB 2.055 31.802 29.762 -0.024 0.000 1.932 31 H HN 0.144 nan 8.280 nan 0.000 0.602 32 c N 2.552 121.385 118.600 0.389 0.000 2.298 32 c HA 0.558 5.128 4.570 0.000 0.000 0.323 32 c C -0.188 173.971 174.090 0.115 0.000 1.284 32 c CA -0.591 55.894 56.329 0.261 0.000 1.577 32 c CB -0.386 42.262 42.510 0.230 0.000 2.249 32 c HN 0.431 nan 8.230 nan 0.000 0.497 33 V N 1.157 121.114 119.914 0.072 0.000 3.007 33 V HA 0.913 5.034 4.120 0.000 0.000 0.311 33 V C 0.145 176.251 176.094 0.021 0.000 1.120 33 V CA -0.939 61.369 62.300 0.015 0.000 0.980 33 V CB 1.265 33.077 31.823 -0.018 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.244 124.068 122.820 0.006 0.000 2.573 34 A HA 0.128 4.448 4.320 0.000 0.000 0.250 34 A C 1.300 178.890 177.584 0.010 0.000 1.049 34 A CA 0.602 52.644 52.037 0.009 0.000 0.767 34 A CB -0.606 18.395 19.000 0.000 0.000 0.965 34 A HN 1.380 nan 8.150 nan 0.000 0.514 35 c N 2.619 121.229 118.600 0.018 0.000 2.413 35 c HA -0.083 4.488 4.570 0.000 0.000 0.292 35 c C 2.529 176.624 174.090 0.009 0.000 1.435 35 c CA 0.943 57.282 56.329 0.017 0.000 1.791 35 c CB -1.644 40.879 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.276 109.079 108.800 0.005 0.000 2.509 36 G HA2 -0.071 3.890 3.960 0.000 0.000 0.218 36 G HA3 -0.071 3.890 3.960 0.000 0.000 0.218 36 G C 1.450 176.349 174.900 -0.002 0.000 1.124 36 G CA 0.316 45.416 45.100 0.001 0.000 0.776 36 G HN 0.567 nan 8.290 nan 0.000 0.547 37 L N -0.706 120.514 121.223 -0.005 0.000 2.240 37 L HA 0.201 4.542 4.340 0.000 0.000 0.211 37 L C 0.154 177.019 176.870 -0.009 0.000 1.106 37 L CA 0.055 54.889 54.840 -0.010 0.000 0.793 37 L CB -0.118 41.932 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.127 121.347 121.223 -0.006 0.000 2.296 38 L HA 0.343 4.683 4.340 0.000 0.000 0.286 38 L C -0.083 176.787 176.870 -0.001 0.000 1.023 38 L CA -0.048 54.789 54.840 -0.005 0.000 0.812 38 L CB 1.467 43.523 42.059 -0.006 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.672 122.171 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.506 175.796 176.300 0.002 0.000 0.996 39 R CA -0.401 55.699 56.100 0.001 0.000 0.847 39 R CB 0.824 31.123 30.300 -0.001 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.017 115.574 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 0.000 0.000 0.299 40 T C -1.540 173.164 174.700 0.007 0.000 1.011 40 T CA -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.359 70.233 68.868 0.010 0.000 0.962 40 T HN 0.284 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