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 1xr9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILGPPGSVY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 L N 5.632 126.858 121.223 0.006 0.000 2.397 2 L HA 0.428 4.768 4.340 0.000 0.000 0.271 2 L C 1.025 177.899 176.870 0.007 0.000 1.148 2 L CA -0.071 54.774 54.840 0.008 0.000 0.825 2 L CB 0.834 42.898 42.059 0.009 0.000 1.117 2 L HN 0.732 nan 8.230 nan 0.000 0.456 3 G N 3.037 111.842 108.800 0.008 0.000 2.432 3 G HA2 0.251 4.211 3.960 0.000 0.000 0.239 3 G HA3 0.251 4.211 3.960 0.000 0.000 0.239 3 G C -2.496 172.408 174.900 0.007 0.000 1.291 3 G CA -0.797 44.306 45.100 0.006 0.000 0.863 3 G HN 0.363 nan 8.290 nan 0.000 0.560 4 P HA 0.114 nan 4.420 nan 0.000 0.267 4 P C -2.132 175.172 177.300 0.007 0.000 1.200 4 P CA -0.729 62.374 63.100 0.005 0.000 0.772 4 P CB 0.155 31.856 31.700 0.001 0.000 0.855 5 P HA 0.134 nan 4.420 nan 0.000 0.268 5 P C 0.224 177.530 177.300 0.010 0.000 1.204 5 P CA 0.450 63.560 63.100 0.016 0.000 0.768 5 P CB 0.640 32.351 31.700 0.019 0.000 0.842 6 G N 0.949 109.755 108.800 0.010 0.000 3.209 6 G HA2 0.427 4.387 3.960 0.000 0.000 0.236 6 G HA3 0.427 4.387 3.960 0.000 0.000 0.236 6 G C -0.527 174.373 174.900 -0.000 0.000 1.329 6 G CA -0.491 44.606 45.100 -0.006 0.000 1.015 6 G HN 0.523 nan 8.290 nan 0.000 0.571 7 S N -1.390 114.295 115.700 -0.024 0.000 2.573 7 S HA 0.215 4.685 4.470 0.000 0.000 0.277 7 S C 0.721 175.334 174.600 0.020 0.000 1.346 7 S CA -0.330 57.862 58.200 -0.014 0.000 1.034 7 S CB 0.847 64.023 63.200 -0.039 0.000 0.879 7 S HN 1.027 nan 8.310 nan 0.000 0.528 8 V N 4.836 124.787 119.914 0.060 0.000 3.032 8 V HA 0.141 4.261 4.120 0.000 0.000 0.307 8 V C -0.505 175.680 176.094 0.152 0.000 1.097 8 V CA 0.209 62.593 62.300 0.139 0.000 1.191 8 V CB -0.133 31.748 31.823 0.096 0.000 0.964 8 V HN 0.826 nan 8.190 nan 0.000 0.494 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758