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 1n64_1_P DATA FIRST_RESID 25 DATA SEQUENCE PGGGQIVGGV YLLPRR 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.300 177.300 -0.000 0.000 1.155 25 P CA 0.000 63.101 63.100 0.001 0.000 0.800 25 P CB 0.000 31.701 31.700 0.001 0.000 0.726 26 G N -0.515 108.284 108.800 -0.002 0.000 2.571 26 G HA2 0.501 4.461 3.960 0.000 0.000 0.327 26 G HA3 0.501 4.461 3.960 0.000 0.000 0.327 26 G C 0.303 175.200 174.900 -0.004 0.000 1.008 26 G CA 0.323 45.421 45.100 -0.003 0.000 1.136 26 G HN 0.803 nan 8.290 nan 0.000 0.444 27 G N 0.658 109.455 108.800 -0.006 0.000 2.524 27 G HA2 0.489 4.450 3.960 0.000 0.000 0.165 27 G HA3 0.489 4.450 3.960 0.000 0.000 0.165 27 G C 0.399 175.293 174.900 -0.011 0.000 1.427 27 G CA 0.563 45.658 45.100 -0.007 0.000 0.794 27 G HN 1.512 nan 8.290 nan 0.000 1.024 28 G N 0.599 109.392 108.800 -0.012 0.000 1.882 28 G HA2 0.322 4.282 3.960 0.000 0.000 0.256 28 G HA3 0.322 4.282 3.960 0.000 0.000 0.256 28 G C -0.830 174.059 174.900 -0.018 0.000 2.065 28 G CA -0.806 44.282 45.100 -0.020 0.000 0.882 28 G HN 0.203 nan 8.290 nan 0.000 0.574 29 Q N 0.874 120.663 119.800 -0.018 0.000 2.286 29 Q HA 0.322 4.662 4.340 0.000 0.000 0.265 29 Q C -0.007 175.983 176.000 -0.017 0.000 1.080 29 Q CA -0.106 55.690 55.803 -0.012 0.000 0.906 29 Q CB 1.694 30.426 28.738 -0.010 0.000 1.227 29 Q HN 0.548 nan 8.270 nan 0.000 0.409 30 I N 3.517 124.086 120.570 -0.000 0.000 2.339 30 I HA 0.207 4.377 4.170 0.000 0.000 0.290 30 I C -1.129 175.021 176.117 0.055 0.000 0.994 30 I CA -0.604 60.703 61.300 0.012 0.000 1.191 30 I CB 1.414 39.437 38.000 0.038 0.000 1.343 30 I HN 0.264 nan 8.210 nan 0.000 0.458 31 V N 7.857 127.814 119.914 0.071 0.000 2.293 31 V HA 0.848 4.968 4.120 0.000 0.000 0.275 31 V C 0.281 176.506 176.094 0.219 0.000 1.021 31 V CA -0.016 62.346 62.300 0.103 0.000 0.815 31 V CB 0.399 32.260 31.823 0.064 0.000 1.025 31 V HN 1.077 nan 8.190 nan 0.000 0.448 32 G N 3.073 111.988 108.800 0.192 0.000 2.897 32 G HA2 0.179 4.140 3.960 0.000 0.000 0.392 32 G HA3 0.179 4.140 3.960 0.000 0.000 0.392 32 G C 0.529 175.472 174.900 0.072 0.000 1.263 32 G CA -0.297 44.892 45.100 0.149 0.000 1.185 32 G HN 0.948 nan 8.290 nan 0.000 0.573 33 G N 0.330 109.127 108.800 -0.005 0.000 2.501 33 G HA2 0.040 4.000 3.960 0.000 0.000 0.220 33 G HA3 0.040 4.000 3.960 0.000 0.000 0.220 33 G C 1.805 176.659 174.900 -0.076 0.000 1.114 33 G CA 1.817 46.907 45.100 -0.017 0.000 0.757 33 G HN 1.484 nan 8.290 nan 0.000 0.559 34 V N -0.186 119.599 119.914 -0.215 0.000 2.759 34 V HA -0.075 4.045 4.120 0.000 0.000 0.256 34 V C 1.943 177.878 176.094 -0.265 0.000 1.080 34 V CA 1.157 63.280 62.300 -0.296 0.000 1.101 34 V CB -0.451 31.095 31.823 -0.462 0.000 0.698 34 V HN 0.521 nan 8.190 nan 0.000 0.477 35 Y N -0.067 120.233 120.300 -0.000 0.000 2.490 35 Y HA 0.355 4.905 4.550 -0.000 0.000 0.281 35 Y C 0.864 176.764 175.900 -0.000 0.000 1.174 35 Y CA -0.327 57.773 58.100 -0.000 0.000 1.295 35 Y CB -0.416 38.044 38.460 -0.000 0.000 1.062 35 Y HN 0.158 nan 8.280 nan 0.000 0.522 36 L N 1.246 122.529 121.223 0.101 0.000 2.357 36 L HA 0.347 4.687 4.340 0.000 0.000 0.273 36 L C -0.468 176.426 176.870 0.040 0.000 1.080 36 L CA -0.629 54.251 54.840 0.066 0.000 0.803 36 L CB 1.057 43.142 42.059 0.044 0.000 1.174 36 L HN -0.092 nan 8.230 nan 0.000 0.443 37 L N 2.484 123.728 121.223 0.035 0.000 2.354 37 L HA 0.592 4.932 4.340 0.000 0.000 0.264 37 L C -1.854 175.026 176.870 0.017 0.000 1.008 37 L CA -1.567 53.286 54.840 0.023 0.000 0.819 37 L CB 1.093 43.166 42.059 0.025 0.000 1.339 37 L HN 0.476 nan 8.230 nan 0.000 0.420 38 P HA 0.135 nan 4.420 nan 0.000 0.268 38 P C -0.114 177.191 177.300 0.010 0.000 1.208 38 P CA -0.524 62.582 63.100 0.009 0.000 0.777 38 P CB 0.846 32.550 31.700 0.006 0.000 0.875 39 R N 1.576 122.081 120.500 0.008 0.000 2.583 39 R HA 0.117 4.457 4.340 0.000 0.000 0.274 39 R C 0.450 176.754 176.300 0.007 0.000 0.998 39 R CA 0.654 56.759 56.100 0.008 0.000 1.081 39 R CB 0.043 30.347 30.300 0.006 0.000 0.940 39 R HN 0.606 nan 8.270 nan 0.000 0.413 40 R N 0.000 120.504 120.500 0.007 0.000 2.786 40 R HA 0.000 4.340 4.340 0.000 0.000 0.208 40 R CA 0.000 56.103 56.100 0.006 0.000 0.921 40 R CB 0.000 30.303 30.300 0.005 0.000 0.687 40 R HN 0.000 nan 8.270 nan 0.000 0.535