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 2hjk_1_C DATA FIRST_RESID 1 DATA SEQUENCE KGFNPEVIPM F 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 G N 2.482 111.316 108.800 0.058 0.000 2.606 2 G HA2 0.193 4.153 3.960 -0.000 0.000 0.252 2 G HA3 0.193 4.153 3.960 -0.000 0.000 0.252 2 G C -0.693 174.294 174.900 0.146 0.000 1.206 2 G CA -0.632 44.522 45.100 0.091 0.000 0.861 2 G HN 0.558 nan 8.290 nan 0.000 0.561 3 F N 1.535 121.489 119.950 0.007 0.000 2.541 3 F HA 0.229 4.756 4.527 -0.000 0.000 0.378 3 F C 0.455 176.259 175.800 0.007 0.000 1.068 3 F CA -0.553 57.452 58.000 0.008 0.000 1.199 3 F CB 0.677 39.684 39.000 0.011 0.000 1.091 3 F HN 0.359 nan 8.300 nan 0.000 0.555 4 N N 8.142 126.607 118.700 -0.392 0.000 2.791 4 N HA 0.313 5.053 4.740 -0.000 0.000 0.265 4 N C -2.771 172.460 175.510 -0.465 0.000 1.580 4 N CA -1.617 51.208 53.050 -0.375 0.000 0.809 4 N CB 0.463 38.864 38.487 -0.143 0.000 1.178 4 N HN 0.343 nan 8.380 nan 0.000 0.499 5 P HA 0.232 nan 4.420 nan 0.000 0.276 5 P C 0.811 177.971 177.300 -0.234 0.000 1.244 5 P CA -0.216 62.598 63.100 -0.477 0.000 0.801 5 P CB 1.548 32.913 31.700 -0.558 0.000 1.006 6 E N 0.660 120.786 120.200 -0.123 0.000 2.049 6 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 6 E C 0.129 176.684 176.600 -0.075 0.000 1.007 6 E CA 1.352 57.706 56.400 -0.076 0.000 0.809 6 E CB -0.438 29.239 29.700 -0.038 0.000 0.749 6 E HN 0.268 nan 8.360 nan 0.000 0.450 7 V N 1.467 121.342 119.914 -0.065 0.000 2.407 7 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 7 V C -0.070 175.992 176.094 -0.053 0.000 1.018 7 V CA -0.924 61.349 62.300 -0.045 0.000 0.842 7 V CB 1.386 33.202 31.823 -0.012 0.000 0.996 7 V HN 0.180 nan 8.190 nan 0.000 0.426 8 I N 8.664 129.196 120.570 -0.064 0.000 2.556 8 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 8 I C -1.747 174.384 176.117 0.025 0.000 1.114 8 I CA -1.054 60.214 61.300 -0.052 0.000 1.418 8 I CB 0.993 38.951 38.000 -0.071 0.000 1.394 8 I HN 0.490 nan 8.210 nan 0.000 0.552 9 P HA 0.147 nan 4.420 nan 0.000 0.271 9 P C -1.025 176.356 177.300 0.136 0.000 1.220 9 P CA 0.003 63.177 63.100 0.123 0.000 0.768 9 P CB 0.626 32.430 31.700 0.173 0.000 0.848 10 M N 2.726 122.401 119.600 0.125 0.000 2.367 10 M HA 0.338 4.818 4.480 -0.000 0.000 0.339 10 M C 0.834 177.307 176.300 0.287 0.000 1.177 10 M CA -0.691 54.695 55.300 0.144 0.000 1.068 10 M CB 0.871 33.518 32.600 0.079 0.000 1.602 10 M HN 0.247 nan 8.290 nan 0.000 0.457 11 F N 0.000 119.960 119.950 0.017 0.000 0.000 11 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 11 F CA 0.000 58.009 58.000 0.015 0.000 0.000 11 F CB 0.000 39.008 39.000 0.013 0.000 0.000 11 F HN 0.000 nan 8.300 nan 0.000 0.000