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 1bmn_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 174.999 174.990 0.015 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.250 110.060 108.800 0.016 0.000 2.220 2 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.269 2 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.269 2 G C -0.155 174.760 174.900 0.026 0.000 0.977 2 G CA 0.730 45.841 45.100 0.018 0.000 0.634 2 G HN 1.369 nan 8.290 nan 0.000 0.539 3 L N 1.609 122.851 121.223 0.031 0.000 2.287 3 L HA 0.410 4.750 4.340 -0.000 0.000 0.280 3 L C 0.952 177.856 176.870 0.057 0.000 1.055 3 L CA -0.823 54.042 54.840 0.042 0.000 0.863 3 L CB 0.842 42.921 42.059 0.034 0.000 1.245 3 L HN 0.120 nan 8.230 nan 0.000 0.432 4 R N 3.728 124.278 120.500 0.085 0.000 2.489 4 R HA 0.074 4.414 4.340 -0.000 0.000 0.287 4 R C -1.539 174.835 176.300 0.122 0.000 1.053 4 R CA -1.400 54.776 56.100 0.127 0.000 1.036 4 R CB 0.514 30.941 30.300 0.213 0.000 0.966 4 R HN 0.306 nan 8.270 nan 0.000 0.432 5 P HA -0.137 nan 4.420 nan 0.000 0.216 5 P C 0.716 178.016 177.300 -0.001 0.000 1.153 5 P CA 1.238 64.361 63.100 0.038 0.000 0.848 5 P CB 0.213 31.927 31.700 0.022 0.000 0.787 6 L N -3.655 117.553 121.223 -0.026 0.000 2.554 6 L HA 0.040 4.380 4.340 -0.000 0.000 0.226 6 L C 1.321 177.881 176.870 -0.518 0.000 1.137 6 L CA 0.739 55.421 54.840 -0.264 0.000 0.863 6 L CB -0.301 41.544 42.059 -0.357 0.000 0.985 6 L HN -0.026 nan 8.230 nan 0.000 0.451 7 F N -1.183 118.769 119.950 0.004 0.000 2.043 7 F HA 0.114 4.641 4.527 0.000 0.000 0.236 7 F C 2.215 178.018 175.800 0.005 0.000 1.117 7 F CA -0.260 57.742 58.000 0.005 0.000 1.263 7 F CB -0.222 38.781 39.000 0.005 0.000 1.642 7 F HN -0.309 nan 8.300 nan 0.000 0.518 8 E N 1.048 121.387 120.200 0.232 0.000 2.058 8 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 8 E C 1.780 178.425 176.600 0.075 0.000 0.997 8 E CA 1.528 58.001 56.400 0.122 0.000 0.801 8 E CB -0.214 29.541 29.700 0.093 0.000 0.746 8 E HN 0.164 nan 8.360 nan 0.000 0.450 9 K N 0.404 120.841 120.400 0.062 0.000 2.442 9 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 9 K C 1.021 177.631 176.600 0.016 0.000 1.044 9 K CA 0.957 57.264 56.287 0.033 0.000 0.948 9 K CB 0.168 32.683 32.500 0.025 0.000 0.762 9 K HN -0.052 nan 8.250 nan 0.000 0.472 10 K N -0.675 119.734 120.400 0.014 0.000 2.374 10 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 10 K C -0.120 176.486 176.600 0.009 0.000 1.040 10 K CA 0.216 56.498 56.287 -0.009 0.000 1.085 10 K CB 0.873 33.339 32.500 -0.056 0.000 0.873 10 K HN -0.038 nan 8.250 nan 0.000 0.539 11 S N 0.866 116.587 115.700 0.035 0.000 3.586 11 S HA -0.128 4.342 4.470 -0.000 0.000 0.309 11 S C -0.305 174.327 174.600 0.054 0.000 1.195 11 S CA 0.491 58.717 58.200 0.042 0.000 0.895 11 S CB -1.464 61.751 63.200 0.025 0.000 0.983 11 S HN 0.264 nan 8.310 nan 0.000 0.563 12 L N 0.776 122.049 121.223 0.082 0.000 2.329 12 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 12 L C 0.784 177.795 176.870 0.235 0.000 1.014 12 L CA -0.762 54.146 54.840 0.113 0.000 0.814 12 L CB 1.216 43.306 42.059 0.053 0.000 1.257 12 L HN 0.122 nan 8.230 nan 0.000 0.424 13 E N 1.243 121.554 120.200 0.186 0.000 2.961 13 E HA 0.616 4.966 4.350 -0.000 0.000 0.254 13 E C -1.473 175.244 176.600 0.195 0.000 1.192 13 E CA -0.626 55.865 56.400 0.152 0.000 1.069 13 E CB 0.903 30.641 29.700 0.063 0.000 1.338 13 E HN 0.345 nan 8.360 nan 0.000 0.596 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758