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 1im3_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.884 176.870 0.024 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 L N 3.305 124.539 121.223 0.018 0.000 2.464 2 L HA 0.272 4.612 4.340 0.000 0.000 0.264 2 L C -0.031 176.885 176.870 0.077 0.000 1.199 2 L CA -0.078 54.790 54.840 0.045 0.000 0.818 2 L CB 0.307 42.377 42.059 0.018 0.000 1.102 2 L HN 0.582 nan 8.230 nan 0.000 0.473 3 F N 0.572 120.497 119.950 -0.041 0.000 2.518 3 F HA 0.257 4.784 4.527 0.000 0.000 0.359 3 F C 1.089 176.833 175.800 -0.093 0.000 1.118 3 F CA -0.451 57.525 58.000 -0.040 0.000 1.287 3 F CB 1.152 40.150 39.000 -0.004 0.000 1.132 3 F HN 0.417 nan 8.300 nan 0.000 0.587 4 G N 4.452 112.774 108.800 -0.797 0.000 3.088 4 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 4 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 4 G C -0.699 173.637 174.900 -0.941 0.000 1.159 4 G CA 0.059 44.686 45.100 -0.789 0.000 0.760 4 G HN 0.497 nan 8.290 nan 0.000 0.550 5 Y N 0.323 120.057 120.300 -0.944 0.000 2.446 5 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 5 Y C -2.100 173.696 175.900 -0.174 0.000 1.055 5 Y CA -2.916 54.897 58.100 -0.480 0.000 1.101 5 Y CB 1.369 39.573 38.460 -0.426 0.000 1.221 5 Y HN -0.120 nan 8.280 nan 0.000 0.460 6 P HA 0.245 nan 4.420 nan 0.000 0.271 6 P C -1.231 176.057 177.300 -0.020 0.000 1.216 6 P CA -0.125 62.951 63.100 -0.040 0.000 0.771 6 P CB 0.779 32.473 31.700 -0.010 0.000 0.864 7 V N 4.259 124.063 119.914 -0.183 0.000 2.638 7 V HA 0.392 4.512 4.120 0.000 0.000 0.306 7 V C -1.066 174.863 176.094 -0.274 0.000 1.052 7 V CA -0.510 61.746 62.300 -0.074 0.000 0.885 7 V CB 1.429 33.279 31.823 0.046 0.000 0.999 7 V HN 0.399 nan 8.190 nan 0.000 0.424 8 Y N 2.908 123.243 120.300 0.058 0.000 2.391 8 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 8 Y C 0.374 176.291 175.900 0.029 0.000 0.965 8 Y CA -1.025 57.099 58.100 0.040 0.000 1.067 8 Y CB 1.988 40.468 38.460 0.033 0.000 1.199 8 Y HN 0.603 nan 8.280 nan 0.000 0.450 9 V N 0.000 120.012 119.914 0.163 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.360 62.300 0.100 0.000 1.235 9 V CB 0.000 31.862 31.823 0.065 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556