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 1xof_1_A DATA FIRST_RESID 101 DATA SEQUENCE YRIXSYDFXD EAEKLLRDAX G 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 101 Y HA 0.000 nan 4.550 nan 0.000 0.201 101 Y C 0.000 175.997 175.900 0.162 0.000 1.272 101 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 101 Y CB 0.000 38.552 38.460 0.153 0.000 1.050 102 R N 2.536 123.222 120.500 0.309 0.000 2.867 102 R HA 0.748 5.088 4.340 -0.000 0.000 0.268 102 R C -1.214 175.203 176.300 0.195 0.000 1.014 102 R CA -0.890 55.362 56.100 0.253 0.000 0.946 102 R CB 2.161 32.557 30.300 0.161 0.000 1.208 102 R HN 0.367 nan 8.270 nan 0.000 0.477 106 Y N 3.955 124.291 120.300 0.060 0.000 2.402 106 Y HA 0.430 4.980 4.550 -0.000 0.000 0.333 106 Y C -0.304 175.665 175.900 0.114 0.000 1.076 106 Y CA -0.012 58.137 58.100 0.081 0.000 1.299 106 Y CB 0.504 39.020 38.460 0.092 0.000 1.197 106 Y HN 0.138 nan 8.280 nan 0.000 0.517 107 D N 7.937 128.160 120.400 -0.296 0.000 2.608 107 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 107 D C 0.063 176.393 176.300 0.050 0.000 1.123 107 D CA 0.253 54.196 54.000 -0.095 0.000 1.030 107 D CB -0.716 39.980 40.800 -0.174 0.000 1.093 107 D HN 0.421 nan 8.370 nan 0.000 0.497 111 E N 1.323 121.450 120.200 -0.122 0.000 2.150 111 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 111 E C 1.915 178.418 176.600 -0.161 0.000 0.985 111 E CA 1.142 57.482 56.400 -0.100 0.000 0.814 111 E CB 0.028 29.738 29.700 0.015 0.000 0.752 111 E HN 0.323 nan 8.360 nan 0.000 0.466 112 A N 1.136 123.769 122.820 -0.312 0.000 1.929 112 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 112 A C 2.055 179.550 177.584 -0.148 0.000 1.176 112 A CA 1.305 53.157 52.037 -0.310 0.000 0.628 112 A CB -0.352 18.353 19.000 -0.492 0.000 0.816 112 A HN 0.165 nan 8.150 nan 0.000 0.444 113 E N -0.395 119.736 120.200 -0.114 0.000 2.077 113 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 113 E C 2.090 178.659 176.600 -0.052 0.000 0.989 113 E CA 1.507 57.870 56.400 -0.062 0.000 0.800 113 E CB -0.095 29.576 29.700 -0.048 0.000 0.746 113 E HN 0.635 nan 8.360 nan 0.000 0.452 114 K N 0.511 120.877 120.400 -0.057 0.000 2.097 114 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 114 K C 2.163 178.743 176.600 -0.034 0.000 1.049 114 K CA 0.857 57.120 56.287 -0.041 0.000 0.933 114 K CB -0.063 32.412 32.500 -0.041 0.000 0.717 114 K HN 0.052 nan 8.250 nan 0.000 0.442 115 L N 1.585 122.782 121.223 -0.044 0.000 2.056 115 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 115 L C 1.889 178.744 176.870 -0.025 0.000 1.078 115 L CA 1.462 56.283 54.840 -0.032 0.000 0.749 115 L CB -0.438 41.596 42.059 -0.040 0.000 0.901 115 L HN 0.214 nan 8.230 nan 0.000 0.433 116 L N -0.790 120.414 121.223 -0.031 0.000 2.042 116 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 116 L C 2.764 179.625 176.870 -0.015 0.000 1.076 116 L CA 1.412 56.240 54.840 -0.020 0.000 0.749 116 L CB -0.563 41.484 42.059 -0.020 0.000 0.893 116 L HN 0.271 nan 8.230 nan 0.000 0.432 117 R N 0.528 121.017 120.500 -0.017 0.000 2.066 117 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 117 R C 1.798 178.091 176.300 -0.010 0.000 1.131 117 R CA 1.654 57.746 56.100 -0.013 0.000 0.955 117 R CB -0.633 29.658 30.300 -0.015 0.000 0.851 117 R HN 0.243 nan 8.270 nan 0.000 0.432 118 D N 0.429 120.823 120.400 -0.012 0.000 2.178 118 D HA -0.030 4.610 4.640 -0.000 0.000 0.201 118 D C 0.571 176.868 176.300 -0.005 0.000 0.980 118 D CA 1.363 55.358 54.000 -0.008 0.000 0.842 118 D CB -0.318 40.478 40.800 -0.007 0.000 0.948 118 D HN 0.375 nan 8.370 nan 0.000 0.472 121 G N 0.000 108.798 108.800 -0.003 0.000 5.446 121 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925