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 1avp_1_B DATA FIRST_RESID 205 DATA SEQUENCE GVQSLKRRRC 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 205 G HA2 0.000 nan 3.960 nan 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G C 0.000 174.901 174.900 0.002 0.000 0.946 205 G CA 0.000 45.101 45.100 0.002 0.000 0.502 206 V N -2.196 117.720 119.914 0.002 0.000 2.914 206 V HA 0.371 nan 4.120 nan 0.000 0.314 206 V C -0.531 175.565 176.094 0.003 0.000 1.084 206 V CA -0.625 61.676 62.300 0.003 0.000 0.963 206 V CB 2.251 34.076 31.823 0.003 0.000 1.025 206 V HN -0.182 8.010 8.190 0.003 0.000 0.432 207 Q N 2.358 122.160 119.800 0.003 0.000 2.299 207 Q HA 0.302 nan 4.340 nan 0.000 0.246 207 Q C -0.563 175.439 176.000 0.004 0.000 0.935 207 Q CA 0.099 55.904 55.803 0.003 0.000 0.887 207 Q CB 0.770 29.510 28.738 0.003 0.000 1.223 207 Q HN 0.377 8.648 8.270 0.003 0.000 0.439 208 S N 0.882 116.585 115.700 0.005 0.000 2.709 208 S HA 0.292 nan 4.470 nan 0.000 0.302 208 S C -1.356 173.248 174.600 0.006 0.000 1.127 208 S CA -0.668 57.535 58.200 0.006 0.000 0.905 208 S CB 1.155 64.358 63.200 0.006 0.000 1.151 208 S HN 0.055 8.368 8.310 0.004 0.000 0.510 209 L N 0.447 121.674 121.223 0.007 0.000 2.409 209 L HA 0.274 nan 4.340 nan 0.000 0.272 209 L C -0.803 176.073 176.870 0.010 0.000 0.980 209 L CA 0.299 55.144 54.840 0.008 0.000 0.826 209 L CB 2.025 44.088 42.059 0.008 0.000 1.268 209 L HN 0.027 8.263 8.230 0.009 0.000 0.407 210 K N 4.654 125.059 120.400 0.009 0.000 2.213 210 K HA 0.253 nan 4.320 nan 0.000 0.270 210 K C -0.391 176.215 176.600 0.010 0.000 1.002 210 K CA -0.477 55.816 56.287 0.011 0.000 0.868 210 K CB 0.819 33.324 32.500 0.009 0.000 1.093 210 K HN 0.182 8.436 8.250 0.007 0.000 0.454 211 R N 1.515 122.024 120.500 0.014 0.000 2.628 211 R HA 0.132 nan 4.340 nan 0.000 0.288 211 R C -0.594 175.714 176.300 0.013 0.000 0.980 211 R CA -0.549 55.557 56.100 0.010 0.000 0.891 211 R CB 1.333 31.642 30.300 0.014 0.000 1.188 211 R HN 0.175 8.457 8.270 0.020 0.000 0.450 212 R N 2.869 123.368 120.500 -0.000 0.000 2.441 212 R HA 0.034 nan 4.340 nan 0.000 0.284 212 R C -0.284 176.002 176.300 -0.024 0.000 1.070 212 R CA -0.223 55.875 56.100 -0.003 0.000 1.047 212 R CB 0.545 30.836 30.300 -0.015 0.000 1.016 212 R HN 0.135 8.400 8.270 -0.008 0.000 0.477 213 R N 2.182 122.678 120.500 -0.007 0.000 2.510 213 R HA 0.186 nan 4.340 nan 0.000 0.294 213 R C -1.199 175.028 176.300 -0.123 0.000 1.056 213 R CA -0.857 55.186 56.100 -0.095 0.000 0.918 213 R CB 1.073 31.457 30.300 0.141 0.000 1.187 213 R HN 0.149 8.439 8.270 0.033 0.000 0.437 214 C N 2.549 121.633 119.300 -0.359 0.000 2.456 214 C HA 0.398 nan 4.460 nan 0.000 0.325 214 C C -0.848 173.847 174.990 -0.491 0.000 1.217 214 C CA -0.399 58.495 59.018 -0.206 0.000 1.687 214 C CB 0.967 28.638 27.740 -0.115 0.000 2.270 214 C HN 0.360 8.327 8.230 -0.438 0.000 0.499 215 F N 0.000 119.950 119.950 -0.000 0.000 0.000 215 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 215 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 215 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 215 F HN 0.000 8.449 8.300 0.249 0.000 0.000