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_K 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 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 L N 3.463 124.697 121.223 0.019 0.000 2.473 2 L HA 0.255 4.595 4.340 0.000 0.000 0.268 2 L C 0.057 176.975 176.870 0.079 0.000 1.215 2 L CA -0.062 54.807 54.840 0.047 0.000 0.823 2 L CB 0.267 42.338 42.059 0.020 0.000 1.099 2 L HN 0.579 nan 8.230 nan 0.000 0.483 3 F N 0.666 120.593 119.950 -0.039 0.000 2.518 3 F HA 0.241 4.768 4.527 0.000 0.000 0.359 3 F C 1.098 176.843 175.800 -0.092 0.000 1.118 3 F CA -0.373 57.604 58.000 -0.038 0.000 1.287 3 F CB 1.099 40.097 39.000 -0.003 0.000 1.132 3 F HN 0.417 nan 8.300 nan 0.000 0.587 4 G N 4.299 112.609 108.800 -0.816 0.000 3.088 4 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 4 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 4 G C -0.774 173.551 174.900 -0.957 0.000 1.159 4 G CA 0.044 44.665 45.100 -0.797 0.000 0.760 4 G HN 0.492 nan 8.290 nan 0.000 0.550 5 Y N 0.308 120.035 120.300 -0.954 0.000 2.446 5 Y HA 0.488 5.038 4.550 -0.000 0.000 0.338 5 Y C -2.121 173.678 175.900 -0.167 0.000 1.055 5 Y CA -2.919 54.892 58.100 -0.483 0.000 1.101 5 Y CB 1.435 39.638 38.460 -0.429 0.000 1.221 5 Y HN -0.116 nan 8.280 nan 0.000 0.460 6 P HA 0.237 nan 4.420 nan 0.000 0.271 6 P C -1.218 176.076 177.300 -0.010 0.000 1.216 6 P CA -0.106 62.972 63.100 -0.037 0.000 0.771 6 P CB 0.760 32.455 31.700 -0.008 0.000 0.864 7 V N 4.373 124.186 119.914 -0.169 0.000 2.638 7 V HA 0.399 4.519 4.120 0.000 0.000 0.306 7 V C -1.066 174.879 176.094 -0.248 0.000 1.052 7 V CA -0.505 61.759 62.300 -0.060 0.000 0.885 7 V CB 1.440 33.295 31.823 0.054 0.000 0.999 7 V HN 0.399 nan 8.190 nan 0.000 0.424 8 Y N 2.886 123.222 120.300 0.059 0.000 2.391 8 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 8 Y C 0.363 176.280 175.900 0.029 0.000 0.965 8 Y CA -1.038 57.087 58.100 0.041 0.000 1.067 8 Y CB 1.983 40.463 38.460 0.034 0.000 1.199 8 Y HN 0.607 nan 8.280 nan 0.000 0.450 9 V N 0.000 120.014 119.914 0.167 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.361 62.300 0.101 0.000 1.235 9 V CB 0.000 31.863 31.823 0.067 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556