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 1eqx_24_A DATA FIRST_RESID 1 DATA SEQUENCE IPESSELTLQ ELLGEERR 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 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 P HA -0.214 4.206 4.420 -0.000 0.000 0.071 2 P C -0.244 177.056 177.300 -0.000 0.000 0.576 2 P CA 0.606 63.706 63.100 -0.000 0.000 1.101 2 P CB -0.026 31.674 31.700 -0.000 0.000 1.695 3 E N 2.050 122.250 120.200 -0.000 0.000 2.338 3 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 3 E C 1.785 178.385 176.600 -0.000 0.000 1.007 3 E CA 2.576 58.977 56.400 -0.000 0.000 0.849 3 E CB -0.223 29.477 29.700 -0.000 0.000 0.774 3 E HN 0.529 8.889 8.360 -0.000 0.000 0.506 4 S N -0.274 115.426 115.700 -0.000 0.000 2.372 4 S HA -0.395 4.075 4.470 -0.000 0.000 0.227 4 S C 2.318 176.918 174.600 -0.000 0.000 1.044 4 S CA 3.057 61.257 58.200 -0.000 0.000 1.050 4 S CB -0.621 62.579 63.200 -0.000 0.000 0.901 4 S HN 0.200 8.452 8.310 -0.000 0.058 0.447 5 S N 3.337 119.037 115.700 -0.000 0.000 2.368 5 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 5 S C 2.108 176.708 174.600 -0.000 0.000 1.029 5 S CA 3.759 61.959 58.200 -0.000 0.000 0.988 5 S CB 0.030 63.230 63.200 -0.000 0.000 0.838 5 S HN -0.568 7.742 8.310 -0.000 0.000 0.462 6 E N 2.492 122.692 120.200 -0.000 0.000 2.072 6 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 6 E C 2.572 179.172 176.600 -0.000 0.000 0.985 6 E CA 2.916 59.316 56.400 -0.000 0.000 0.801 6 E CB -0.123 29.577 29.700 -0.000 0.000 0.750 6 E HN -0.331 8.029 8.360 -0.000 0.000 0.452 7 L N -2.006 119.217 121.223 -0.000 0.000 2.046 7 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 7 L C 2.496 179.366 176.870 -0.000 0.000 1.077 7 L CA 3.086 57.926 54.840 -0.000 0.000 0.747 7 L CB -0.164 41.895 42.059 -0.000 0.000 0.896 7 L HN 0.724 8.841 8.230 -0.000 0.113 0.432 8 T N -1.511 113.043 114.554 -0.000 0.000 2.737 8 T HA -0.335 4.015 4.350 -0.000 0.000 0.265 8 T C 1.968 176.668 174.700 -0.000 0.000 1.038 8 T CA 3.293 65.393 62.100 -0.000 0.000 1.144 8 T CB 0.144 69.012 68.868 -0.000 0.000 0.866 8 T HN 0.078 8.318 8.240 -0.000 0.000 0.434 9 L N 2.191 123.414 121.223 -0.000 0.000 2.017 9 L HA -0.361 3.979 4.340 -0.000 0.000 0.208 9 L C 1.332 178.202 176.870 -0.000 0.000 1.073 9 L CA 3.311 58.151 54.840 -0.000 0.000 0.745 9 L CB -0.476 41.583 42.059 -0.000 0.000 0.894 9 L HN 0.239 8.361 8.230 -0.000 0.109 0.432 10 Q N -1.558 118.242 119.800 -0.000 0.000 2.084 10 Q HA -0.484 3.856 4.340 -0.000 0.000 0.202 10 Q C 1.914 177.914 176.000 -0.000 0.000 0.978 10 Q CA 3.377 59.180 55.803 -0.000 0.000 0.844 10 Q CB -0.064 28.674 28.738 -0.000 0.000 0.898 10 Q HN 0.410 8.565 8.270 -0.000 0.115 0.426 11 E N -0.202 119.998 120.200 -0.000 0.000 2.051 11 E HA -0.353 3.997 4.350 -0.000 0.000 0.192 11 E C 2.495 179.095 176.600 -0.000 0.000 0.991 11 E CA 2.940 59.340 56.400 -0.000 0.000 0.799 11 E CB -0.042 29.657 29.700 -0.000 0.000 0.748 11 E HN -0.529 7.822 8.360 -0.000 0.009 0.449 12 L N -1.512 119.711 121.223 -0.000 0.000 2.017 12 L HA -0.291 4.049 4.340 -0.000 0.000 0.208 12 L C 1.551 178.421 176.870 -0.000 0.000 1.073 12 L CA 3.073 57.913 54.840 -0.000 0.000 0.745 12 L CB 0.200 42.259 42.059 -0.000 0.000 0.894 12 L HN 0.099 8.329 8.230 -0.000 0.000 0.432 13 L N -4.965 116.258 121.223 -0.000 0.000 2.922 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.244 13 L C -0.100 176.770 176.870 -0.000 0.000 1.324 13 L CA 0.318 55.158 54.840 -0.000 0.000 1.172 13 L CB -2.141 39.918 42.059 -0.000 0.000 1.545 13 L HN -0.295 7.935 8.230 -0.000 0.000 0.438 14 G N -1.729 107.071 108.800 -0.000 0.000 3.408 14 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 14 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 14 G C -0.619 174.281 174.900 -0.000 0.000 1.557 14 G CA 1.099 46.199 45.100 -0.000 0.000 0.801 14 G HN -0.477 7.691 8.290 -0.000 0.123 0.883 15 E N 1.303 121.503 120.200 -0.000 0.000 2.033 15 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 15 E C 2.078 178.678 176.600 -0.000 0.000 0.979 15 E CA 2.248 58.648 56.400 -0.000 0.000 0.802 15 E CB 0.031 29.731 29.700 -0.000 0.000 0.763 15 E HN 0.327 8.573 8.360 -0.000 0.114 0.449 16 E N -0.758 119.442 120.200 -0.000 0.000 2.072 16 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 16 E C 2.559 179.159 176.600 -0.000 0.000 0.982 16 E CA 2.066 58.466 56.400 -0.000 0.000 0.803 16 E CB 0.217 29.916 29.700 -0.000 0.000 0.755 16 E HN -0.619 7.741 8.360 -0.000 0.000 0.453 17 R N -1.175 119.325 120.500 -0.000 0.000 3.907 17 R HA 0.007 4.347 4.340 -0.000 0.000 0.241 17 R C -0.256 176.044 176.300 -0.000 0.000 1.784 17 R CA -0.771 55.329 56.100 -0.000 0.000 1.509 17 R CB -1.236 29.064 30.300 -0.000 0.000 1.275 17 R HN -0.688 7.582 8.270 -0.000 0.000 0.642 18 R N 0.000 120.500 120.500 -0.000 0.000 0.000 18 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 18 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 18 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 18 R HN 0.000 8.177 8.270 -0.000 0.093 0.000