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 2rpq_1_B DATA FIRST_RESID 965 DATA SEQUENCE GVIDLTMDDE E 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 965 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 965 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 965 G C 0.000 174.900 174.900 -0.000 0.000 0.946 965 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 966 V N 2.143 122.057 119.914 -0.000 0.000 3.114 966 V HA 0.284 4.404 4.120 -0.000 0.000 0.202 966 V C -0.293 175.801 176.094 -0.000 0.000 1.211 966 V CA -0.767 61.533 62.300 -0.000 0.000 1.339 966 V CB 1.126 32.949 31.823 -0.000 0.000 1.128 966 V HN -0.015 8.175 8.190 -0.000 0.000 0.502 967 I N 1.985 122.555 120.570 -0.000 0.000 2.337 967 I HA -0.064 4.106 4.170 -0.000 0.000 0.291 967 I C -1.156 174.961 176.117 -0.000 0.000 1.046 967 I CA -0.131 61.169 61.300 -0.000 0.000 1.324 967 I CB 0.010 38.010 38.000 -0.000 0.000 1.409 967 I HN -0.131 8.079 8.210 -0.000 0.000 0.494 968 D N 8.354 128.754 120.400 -0.000 0.000 2.412 968 D HA 0.153 4.793 4.640 -0.000 0.000 0.224 968 D C -0.682 175.618 176.300 -0.000 0.000 1.093 968 D CA -0.577 53.423 54.000 -0.000 0.000 0.850 968 D CB 0.733 41.533 40.800 -0.000 0.000 1.046 968 D HN 0.111 8.481 8.370 -0.000 0.000 0.507 969 L N 1.292 122.515 121.223 -0.000 0.000 2.400 969 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 969 L C -0.438 176.432 176.870 -0.000 0.000 1.061 969 L CA -0.784 54.056 54.840 -0.000 0.000 0.799 969 L CB 0.402 42.461 42.059 -0.000 0.000 1.240 969 L HN 0.102 8.332 8.230 -0.000 0.000 0.461 970 T N -0.516 114.038 114.554 -0.000 0.000 2.982 970 T HA 0.231 4.581 4.350 -0.000 0.000 0.321 970 T C -0.866 173.834 174.700 -0.000 0.000 1.229 970 T CA 0.190 62.290 62.100 -0.000 0.000 1.044 970 T CB 1.226 70.094 68.868 -0.000 0.000 1.184 970 T HN -0.011 8.229 8.240 -0.000 0.000 0.477 971 M N 2.801 122.401 119.600 -0.000 0.000 3.741 971 M HA 0.400 4.880 4.480 -0.000 0.000 0.507 971 M C -1.089 175.211 176.300 -0.000 0.000 1.722 971 M CA 0.433 55.733 55.300 -0.000 0.000 0.692 971 M CB 1.971 34.572 32.600 -0.000 0.000 1.492 971 M HN 0.444 8.734 8.290 -0.000 0.000 0.555 972 D N 0.345 120.745 120.400 -0.000 0.000 2.523 972 D HA 0.122 4.762 4.640 -0.000 0.000 0.269 972 D C -0.830 175.470 176.300 -0.000 0.000 1.374 972 D CA 0.443 54.443 54.000 -0.000 0.000 0.820 972 D CB 1.649 42.449 40.800 -0.000 0.000 1.211 972 D HN -0.362 8.008 8.370 -0.000 0.000 0.502 973 D N -1.000 119.400 120.400 -0.000 0.000 10.847 973 D HA -0.255 4.385 4.640 -0.000 0.000 0.350 973 D C 0.110 176.410 176.300 -0.000 0.000 3.129 973 D CA 0.955 54.955 54.000 -0.000 0.000 2.659 973 D CB -0.268 40.532 40.800 -0.000 0.000 1.194 973 D HN -0.074 8.296 8.370 -0.000 0.000 0.939 974 E N 0.747 120.947 120.200 -0.000 0.000 2.047 974 E HA -0.289 4.061 4.350 -0.000 0.000 0.191 974 E C 0.951 177.551 176.600 -0.000 0.000 0.987 974 E CA 1.580 57.980 56.400 -0.000 0.000 0.799 974 E CB 0.363 30.062 29.700 -0.000 0.000 0.752 974 E HN 0.164 8.524 8.360 -0.000 0.000 0.449 975 E N 0.000 120.200 120.200 -0.000 0.000 0.000 975 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 975 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 975 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 975 E HN 0.000 8.360 8.360 -0.000 0.000 0.000