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 3ecb_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGPGRAFVTI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.294 176.300 -0.011 0.000 0.893 1 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 2 G N 2.515 111.307 108.800 -0.014 0.000 2.522 2 G HA2 0.640 4.599 3.960 -0.000 0.000 0.304 2 G HA3 0.640 4.599 3.960 -0.000 0.000 0.304 2 G C -2.023 172.864 174.900 -0.023 0.000 1.210 2 G CA -0.787 44.302 45.100 -0.018 0.000 0.960 2 G HN 0.534 nan 8.290 nan 0.000 0.497 3 P HA 0.479 nan 4.420 nan 0.000 0.286 3 P C -0.289 176.981 177.300 -0.050 0.000 1.261 3 P CA -0.230 62.850 63.100 -0.033 0.000 0.821 3 P CB 1.759 33.441 31.700 -0.031 0.000 1.013 4 G N 1.567 110.332 108.800 -0.057 0.000 2.415 4 G HA2 0.271 4.231 3.960 -0.000 0.000 0.327 4 G HA3 0.271 4.231 3.960 -0.000 0.000 0.327 4 G C 0.677 175.511 174.900 -0.111 0.000 1.182 4 G CA -0.561 44.484 45.100 -0.092 0.000 0.924 4 G HN 0.271 nan 8.290 nan 0.000 0.470 5 R N 2.127 122.523 120.500 -0.173 0.000 2.193 5 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 5 R C 1.927 178.121 176.300 -0.177 0.000 1.055 5 R CA 0.847 56.847 56.100 -0.168 0.000 0.995 5 R CB -0.600 29.581 30.300 -0.197 0.000 0.893 5 R HN 1.225 nan 8.270 nan 0.000 0.459 6 A N 0.639 123.300 122.820 -0.265 0.000 2.826 6 A HA -0.238 4.082 4.320 -0.000 0.000 0.274 6 A C 0.075 177.684 177.584 0.043 0.000 1.443 6 A CA 1.009 52.979 52.037 -0.112 0.000 0.833 6 A CB -2.440 16.566 19.000 0.009 0.000 1.023 6 A HN 0.470 nan 8.150 nan 0.000 0.600 7 F N -4.850 115.100 119.950 -0.000 0.000 3.057 7 F HA -0.211 4.316 4.527 -0.000 0.000 0.287 7 F C 0.481 176.281 175.800 -0.000 0.000 0.834 7 F CA 0.863 58.863 58.000 -0.000 0.000 1.147 7 F CB -2.187 36.813 39.000 -0.000 0.000 1.245 7 F HN 0.383 nan 8.300 nan 0.000 0.509 8 V N 1.086 121.046 119.914 0.077 0.000 2.320 8 V HA 0.365 4.485 4.120 -0.000 0.000 0.265 8 V C 0.746 176.857 176.094 0.028 0.000 1.048 8 V CA 0.069 62.401 62.300 0.053 0.000 0.865 8 V CB 1.037 32.877 31.823 0.029 0.000 1.043 8 V HN 0.341 nan 8.190 nan 0.000 0.474 9 T N 3.016 117.595 114.554 0.041 0.000 2.927 9 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 9 T C 0.336 175.047 174.700 0.018 0.000 0.998 9 T CA -0.674 61.443 62.100 0.028 0.000 1.019 9 T CB 1.779 70.673 68.868 0.042 0.000 1.061 9 T HN 0.532 nan 8.240 nan 0.000 0.518 10 I N 0.000 120.577 120.570 0.011 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 10 I CA 0.000 61.305 61.300 0.008 0.000 1.566 10 I CB 0.000 38.002 38.000 0.004 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494