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 1qj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.317 110.126 108.800 0.014 0.000 2.189 2 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 2 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 2 G C -0.291 174.622 174.900 0.022 0.000 0.975 2 G CA 0.729 45.838 45.100 0.014 0.000 0.644 2 G HN 1.416 nan 8.290 nan 0.000 0.537 3 L N 1.128 122.367 121.223 0.027 0.000 2.276 3 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 3 L C 0.867 177.769 176.870 0.054 0.000 1.024 3 L CA -0.857 54.007 54.840 0.039 0.000 0.826 3 L CB 1.197 43.275 42.059 0.031 0.000 1.211 3 L HN 0.070 nan 8.230 nan 0.000 0.422 4 R N 3.911 124.462 120.500 0.086 0.000 2.298 4 R HA 0.173 4.512 4.340 -0.000 0.000 0.310 4 R C -1.580 174.782 176.300 0.103 0.000 1.068 4 R CA -1.595 54.577 56.100 0.121 0.000 0.957 4 R CB 0.734 31.169 30.300 0.225 0.000 1.003 4 R HN 0.305 nan 8.270 nan 0.000 0.454 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.671 177.954 177.300 -0.028 0.000 1.153 5 P CA 1.426 64.536 63.100 0.016 0.000 0.858 5 P CB 0.200 31.905 31.700 0.008 0.000 0.789 6 L N -4.233 116.957 121.223 -0.054 0.000 2.591 6 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 6 L C 1.311 177.819 176.870 -0.604 0.000 1.133 6 L CA 0.479 55.134 54.840 -0.308 0.000 0.880 6 L CB -0.241 41.578 42.059 -0.401 0.000 1.033 6 L HN -0.038 nan 8.230 nan 0.000 0.450 7 F N -0.775 119.175 119.950 -0.000 0.000 1.996 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.222 7 F C 2.151 177.951 175.800 -0.000 0.000 1.203 7 F CA -0.252 57.748 58.000 -0.000 0.000 1.296 7 F CB -0.261 38.739 39.000 -0.000 0.000 1.782 7 F HN -0.303 nan 8.300 nan 0.000 0.334 8 E N 1.170 121.498 120.200 0.213 0.000 2.070 8 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 8 E C 1.804 178.440 176.600 0.060 0.000 1.004 8 E CA 1.588 58.052 56.400 0.107 0.000 0.805 8 E CB -0.227 29.522 29.700 0.081 0.000 0.744 8 E HN 0.142 nan 8.360 nan 0.000 0.451 9 K N 0.433 120.861 120.400 0.047 0.000 2.211 9 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 9 K C 1.232 177.833 176.600 0.002 0.000 1.047 9 K CA 1.075 57.374 56.287 0.019 0.000 0.935 9 K CB -0.058 32.449 32.500 0.012 0.000 0.728 9 K HN 0.120 nan 8.250 nan 0.000 0.452 10 K N 0.366 120.761 120.400 -0.008 0.000 2.399 10 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 10 K C 0.177 176.772 176.600 -0.008 0.000 1.023 10 K CA -0.063 56.209 56.287 -0.025 0.000 1.127 10 K CB 0.627 33.084 32.500 -0.070 0.000 0.856 10 K HN -0.094 nan 8.250 nan 0.000 0.514 11 S N 1.130 116.840 115.700 0.017 0.000 3.521 11 S HA -0.162 4.308 4.470 -0.000 0.000 0.362 11 S C -0.160 174.466 174.600 0.044 0.000 1.044 11 S CA 0.318 58.537 58.200 0.032 0.000 1.091 11 S CB -1.181 62.031 63.200 0.020 0.000 0.908 11 S HN 0.275 nan 8.310 nan 0.000 0.473 12 L N 1.023 122.283 121.223 0.062 0.000 2.325 12 L HA 0.589 4.928 4.340 -0.000 0.000 0.278 12 L C 0.865 177.894 176.870 0.264 0.000 1.023 12 L CA -0.811 54.092 54.840 0.105 0.000 0.811 12 L CB 1.391 43.450 42.059 0.000 0.000 1.249 12 L HN 0.310 nan 8.230 nan 0.000 0.431 13 E N 0.405 120.739 120.200 0.224 0.000 3.552 13 E HA 0.611 4.961 4.350 -0.000 0.000 0.264 13 E C 0.504 177.236 176.600 0.219 0.000 1.170 13 E CA 0.222 56.736 56.400 0.190 0.000 1.313 13 E CB 1.131 30.880 29.700 0.082 0.000 1.522 13 E HN 0.776 nan 8.360 nan 0.000 0.653 14 G N -0.274 108.525 108.800 -0.002 0.000 3.031 14 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.198 14 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.198 14 G C -0.057 174.843 174.900 -0.000 0.000 1.242 14 G CA 0.149 45.248 45.100 -0.001 0.000 0.878 14 G HN 0.416 nan 8.290 nan 0.000 0.493 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535