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_G 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 0.000 176.886 176.870 0.027 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 L N 3.451 124.687 121.223 0.021 0.000 2.473 2 L HA 0.257 4.596 4.340 -0.001 0.000 0.268 2 L C 0.054 176.975 176.870 0.084 0.000 1.215 2 L CA -0.067 54.803 54.840 0.050 0.000 0.823 2 L CB 0.295 42.368 42.059 0.022 0.000 1.099 2 L HN 0.588 nan 8.230 nan 0.000 0.483 3 F N 0.616 120.544 119.950 -0.036 0.000 2.518 3 F HA 0.243 4.769 4.527 -0.002 0.000 0.359 3 F C 1.102 176.851 175.800 -0.086 0.000 1.118 3 F CA -0.316 57.665 58.000 -0.033 0.000 1.287 3 F CB 1.133 40.134 39.000 0.001 0.000 1.132 3 F HN 0.419 nan 8.300 nan 0.000 0.587 4 G N 4.093 112.426 108.800 -0.779 0.000 3.088 4 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 4 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 4 G C -0.750 173.584 174.900 -0.944 0.000 1.159 4 G CA 0.054 44.684 45.100 -0.785 0.000 0.760 4 G HN 0.491 nan 8.290 nan 0.000 0.550 5 Y N 0.399 120.133 120.300 -0.944 0.000 2.409 5 Y HA 0.484 5.033 4.550 -0.002 0.000 0.339 5 Y C -2.106 173.702 175.900 -0.154 0.000 1.033 5 Y CA -2.895 54.920 58.100 -0.474 0.000 1.094 5 Y CB 1.422 39.620 38.460 -0.436 0.000 1.210 5 Y HN -0.116 nan 8.280 nan 0.000 0.456 6 P HA 0.213 nan 4.420 nan 0.000 0.271 6 P C -1.210 176.082 177.300 -0.013 0.000 1.216 6 P CA -0.088 62.992 63.100 -0.033 0.000 0.771 6 P CB 0.727 32.427 31.700 -0.001 0.000 0.864 7 V N 4.280 124.087 119.914 -0.179 0.000 2.638 7 V HA 0.386 4.505 4.120 -0.001 0.000 0.306 7 V C -1.060 174.869 176.094 -0.274 0.000 1.052 7 V CA -0.508 61.748 62.300 -0.075 0.000 0.885 7 V CB 1.404 33.251 31.823 0.041 0.000 0.999 7 V HN 0.396 nan 8.190 nan 0.000 0.424 8 Y N 2.942 123.277 120.300 0.059 0.000 2.391 8 Y HA 0.630 5.180 4.550 0.001 0.000 0.341 8 Y C 0.385 176.302 175.900 0.029 0.000 0.965 8 Y CA -1.034 57.090 58.100 0.040 0.000 1.067 8 Y CB 1.976 40.457 38.460 0.034 0.000 1.199 8 Y HN 0.606 nan 8.280 nan 0.000 0.450 9 V N 0.000 120.010 119.914 0.160 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.359 62.300 0.098 0.000 1.235 9 V CB 0.000 31.861 31.823 0.064 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556