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 1eb1_1_A DATA FIRST_RESID 10 DATA SEQUENCE DYEPIPEEAF 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.180 176.300 -0.200 0.000 2.045 10 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 10 D CB 0.000 40.718 40.800 -0.136 0.000 0.688 11 Y N 1.849 122.157 120.300 0.012 0.000 2.328 11 Y HA 0.330 4.880 4.550 -0.000 0.000 0.337 11 Y C 1.017 176.929 175.900 0.019 0.000 1.008 11 Y CA -0.895 57.214 58.100 0.014 0.000 1.129 11 Y CB 1.329 39.798 38.460 0.015 0.000 1.185 11 Y HN -0.006 nan 8.280 nan 0.000 0.476 12 E N 6.263 126.535 120.200 0.120 0.000 2.415 12 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 12 E C -2.150 174.524 176.600 0.123 0.000 0.995 12 E CA -1.525 54.929 56.400 0.091 0.000 0.915 12 E CB 0.451 30.185 29.700 0.057 0.000 0.951 12 E HN 0.343 nan 8.360 nan 0.000 0.449 13 P HA 0.027 nan 4.420 nan 0.000 0.268 13 P C -0.452 176.928 177.300 0.133 0.000 1.205 13 P CA 0.296 63.467 63.100 0.118 0.000 0.771 13 P CB 0.454 32.208 31.700 0.090 0.000 0.858 14 I N 5.462 126.146 120.570 0.189 0.000 2.347 14 I HA 0.109 4.279 4.170 -0.000 0.000 0.294 14 I C -1.418 174.906 176.117 0.347 0.000 1.090 14 I CA -1.974 59.459 61.300 0.222 0.000 1.314 14 I CB 0.277 38.363 38.000 0.144 0.000 1.423 14 I HN 0.205 nan 8.210 nan 0.000 0.503 15 P HA 0.029 nan 4.420 nan 0.000 0.266 15 P C -0.044 177.393 177.300 0.228 0.000 1.195 15 P CA -0.031 63.165 63.100 0.161 0.000 0.768 15 P CB 0.903 32.662 31.700 0.098 0.000 0.838 16 E N 1.591 121.855 120.200 0.108 0.000 2.570 16 E HA -0.118 4.232 4.350 -0.000 0.000 0.263 16 E C 1.091 177.773 176.600 0.136 0.000 1.390 16 E CA 0.749 57.196 56.400 0.078 0.000 1.115 16 E CB 0.069 29.744 29.700 -0.041 0.000 0.970 16 E HN 0.587 nan 8.360 nan 0.000 0.545 17 E N -2.031 118.237 120.200 0.115 0.000 4.363 17 E HA -0.394 3.955 4.350 -0.000 0.000 0.168 17 E C 1.374 178.050 176.600 0.126 0.000 1.142 17 E CA 1.112 57.568 56.400 0.093 0.000 2.522 17 E CB -1.613 28.127 29.700 0.066 0.000 1.706 17 E HN 0.437 nan 8.360 nan 0.000 0.510 18 A N 0.986 123.902 122.820 0.160 0.000 1.908 18 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 18 A C 1.032 178.676 177.584 0.100 0.000 1.181 18 A CA 1.474 53.576 52.037 0.108 0.000 0.627 18 A CB -0.560 18.490 19.000 0.083 0.000 0.818 18 A HN 0.182 nan 8.150 nan 0.000 0.445 19 F N 0.000 119.950 119.950 0.000 0.000 2.286 19 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 19 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 19 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 19 F HN 0.000 nan 8.300 nan 0.000 0.574