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 3ds1_1_T DATA FIRST_RESID 1 DATA SEQUENCE ITFEDLLDYY 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.135 176.117 0.031 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 2 T N -0.754 113.825 114.554 0.042 0.000 2.927 2 T HA 0.503 4.853 4.350 0.000 0.000 0.286 2 T C 0.355 175.138 174.700 0.138 0.000 1.040 2 T CA -0.404 61.747 62.100 0.085 0.000 1.010 2 T CB 1.542 70.452 68.868 0.070 0.000 1.177 2 T HN 0.729 nan 8.240 nan 0.000 0.546 3 F N 1.032 120.995 119.950 0.021 0.000 2.171 3 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 3 F C 2.211 178.037 175.800 0.044 0.000 1.090 3 F CA 1.415 59.435 58.000 0.034 0.000 1.293 3 F CB -0.657 38.360 39.000 0.029 0.000 1.013 3 F HN 0.795 nan 8.300 nan 0.000 0.486 4 E N -0.117 120.058 120.200 -0.043 0.000 2.118 4 E HA -0.240 4.110 4.350 0.000 0.000 0.195 4 E C 1.803 178.334 176.600 -0.114 0.000 0.992 4 E CA 1.428 57.753 56.400 -0.125 0.000 0.804 4 E CB -0.273 29.413 29.700 -0.023 0.000 0.741 4 E HN 0.458 nan 8.360 nan 0.000 0.458 5 D N 0.649 121.016 120.400 -0.055 0.000 2.144 5 D HA -0.128 4.512 4.640 0.000 0.000 0.199 5 D C 2.100 178.373 176.300 -0.045 0.000 0.984 5 D CA 0.794 54.770 54.000 -0.041 0.000 0.834 5 D CB -0.159 40.623 40.800 -0.031 0.000 0.955 5 D HN 0.189 nan 8.370 nan 0.000 0.465 6 L N 0.304 121.496 121.223 -0.052 0.000 2.027 6 L HA -0.129 4.211 4.340 0.000 0.000 0.206 6 L C 2.619 179.499 176.870 0.016 0.000 1.074 6 L CA 0.646 55.508 54.840 0.036 0.000 0.745 6 L CB -0.420 41.717 42.059 0.130 0.000 0.898 6 L HN 0.015 nan 8.230 nan 0.000 0.433 7 L N -0.393 120.687 121.223 -0.238 0.000 2.042 7 L HA -0.253 4.087 4.340 0.000 0.000 0.210 7 L C 2.229 179.060 176.870 -0.065 0.000 1.076 7 L CA 1.159 55.875 54.840 -0.207 0.000 0.749 7 L CB -0.619 41.222 42.059 -0.364 0.000 0.893 7 L HN 0.287 nan 8.230 nan 0.000 0.432 8 D N -1.207 119.157 120.400 -0.060 0.000 2.144 8 D HA -0.212 4.428 4.640 0.000 0.000 0.200 8 D C 1.893 178.183 176.300 -0.016 0.000 0.978 8 D CA 1.162 55.143 54.000 -0.031 0.000 0.833 8 D CB -0.116 40.669 40.800 -0.024 0.000 0.961 8 D HN 0.295 nan 8.370 nan 0.000 0.470 9 Y N -0.170 120.026 120.300 -0.174 0.000 2.184 9 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 9 Y C 1.790 177.496 175.900 -0.323 0.000 1.129 9 Y CA 1.545 59.462 58.100 -0.305 0.000 1.144 9 Y CB -0.364 37.795 38.460 -0.502 0.000 0.995 9 Y HN -0.002 nan 8.280 nan 0.000 0.513 10 Y N -0.338 119.999 120.300 0.063 0.000 2.490 10 Y HA 0.209 4.760 4.550 0.001 0.000 0.285 10 Y C 1.754 177.624 175.900 -0.050 0.000 1.117 10 Y CA -0.147 57.946 58.100 -0.013 0.000 1.262 10 Y CB -0.332 38.169 38.460 0.069 0.000 1.043 10 Y HN 0.057 nan 8.280 nan 0.000 0.553 11 G N 0.000 108.843 108.800 0.072 0.000 0.000 11 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 11 G CA 0.000 45.112 45.100 0.021 0.000 0.000 11 G HN 0.000 nan 8.290 nan 0.000 0.000