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 1nzq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEID 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.414 109.222 108.800 0.013 0.000 2.220 2 G HA2 -0.162 3.798 3.960 0.000 0.000 0.269 2 G HA3 -0.162 3.798 3.960 0.000 0.000 0.269 2 G C -0.445 174.467 174.900 0.021 0.000 0.977 2 G CA 0.740 45.848 45.100 0.012 0.000 0.634 2 G HN 1.335 nan 8.290 nan 0.000 0.539 3 L N 1.544 122.783 121.223 0.027 0.000 2.264 3 L HA 0.500 4.840 4.340 0.000 0.000 0.287 3 L C 0.981 177.884 176.870 0.055 0.000 1.039 3 L CA -0.801 54.063 54.840 0.039 0.000 0.829 3 L CB 0.970 43.047 42.059 0.031 0.000 1.211 3 L HN 0.205 nan 8.230 nan 0.000 0.427 4 R N 5.029 125.581 120.500 0.088 0.000 2.389 4 R HA 0.153 4.494 4.340 0.000 0.000 0.295 4 R C -1.387 174.985 176.300 0.119 0.000 1.075 4 R CA -1.350 54.828 56.100 0.130 0.000 1.005 4 R CB 0.399 30.834 30.300 0.225 0.000 0.987 4 R HN 0.359 nan 8.270 nan 0.000 0.452 5 P HA -0.166 nan 4.420 nan 0.000 0.215 5 P C 0.586 177.872 177.300 -0.023 0.000 1.153 5 P CA 1.349 64.466 63.100 0.027 0.000 0.853 5 P CB 0.228 31.940 31.700 0.019 0.000 0.788 6 L N -3.911 117.285 121.223 -0.045 0.000 2.592 6 L HA 0.141 4.481 4.340 0.000 0.000 0.227 6 L C 1.017 177.448 176.870 -0.733 0.000 1.127 6 L CA 0.353 54.991 54.840 -0.337 0.000 0.884 6 L CB -0.206 41.613 42.059 -0.399 0.000 1.065 6 L HN -0.022 nan 8.230 nan 0.000 0.457 7 F N -1.085 118.865 119.950 -0.000 0.000 1.921 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.221 7 F C 2.045 177.845 175.800 -0.000 0.000 1.250 7 F CA -0.376 57.624 58.000 -0.000 0.000 1.296 7 F CB -0.208 38.792 39.000 -0.000 0.000 1.897 7 F HN -0.316 nan 8.300 nan 0.000 0.209 8 E N 0.990 121.323 120.200 0.221 0.000 2.114 8 E HA -0.229 4.121 4.350 0.000 0.000 0.199 8 E C 1.737 178.375 176.600 0.063 0.000 1.008 8 E CA 1.624 58.091 56.400 0.111 0.000 0.810 8 E CB -0.230 29.521 29.700 0.084 0.000 0.739 8 E HN 0.088 nan 8.360 nan 0.000 0.456 9 K N 0.323 120.753 120.400 0.051 0.000 2.209 9 K HA -0.044 4.277 4.320 0.000 0.000 0.204 9 K C 1.175 177.774 176.600 -0.000 0.000 1.048 9 K CA 1.123 57.422 56.287 0.019 0.000 0.940 9 K CB 0.197 32.704 32.500 0.012 0.000 0.729 9 K HN 0.013 nan 8.250 nan 0.000 0.451 10 K N -1.019 119.372 120.400 -0.015 0.000 2.358 10 K HA 0.164 4.484 4.320 0.000 0.000 0.200 10 K C -0.011 176.581 176.600 -0.014 0.000 1.030 10 K CA 0.218 56.485 56.287 -0.032 0.000 1.097 10 K CB 0.986 33.440 32.500 -0.076 0.000 0.862 10 K HN -0.027 nan 8.250 nan 0.000 0.534 11 S N 0.990 116.697 115.700 0.012 0.000 3.748 11 S HA -0.121 4.349 4.470 0.000 0.000 0.329 11 S C -0.275 174.347 174.600 0.036 0.000 1.104 11 S CA 0.182 58.399 58.200 0.028 0.000 0.954 11 S CB -1.408 61.801 63.200 0.016 0.000 0.910 11 S HN 0.277 nan 8.310 nan 0.000 0.494 12 L N 1.156 122.410 121.223 0.051 0.000 2.334 12 L HA 0.647 4.987 4.340 0.000 0.000 0.273 12 L C 0.726 177.734 176.870 0.231 0.000 1.013 12 L CA -0.864 54.021 54.840 0.075 0.000 0.816 12 L CB 1.570 43.606 42.059 -0.038 0.000 1.278 12 L HN 0.322 nan 8.230 nan 0.000 0.431 13 E N 1.477 121.808 120.200 0.218 0.000 2.664 13 E HA 0.516 4.866 4.350 0.000 0.000 0.245 13 E C -1.160 175.599 176.600 0.264 0.000 1.016 13 E CA -0.968 55.562 56.400 0.217 0.000 0.963 13 E CB 1.768 31.525 29.700 0.095 0.000 1.360 13 E HN 0.411 nan 8.360 nan 0.000 0.472 14 I N -2.084 118.484 120.570 -0.003 0.000 2.412 14 I HA 0.405 4.575 4.170 0.000 0.000 0.296 14 I C 0.076 176.192 176.117 -0.002 0.000 0.987 14 I CA -0.585 60.714 61.300 -0.002 0.000 1.180 14 I CB 0.788 38.787 38.000 -0.002 0.000 1.340 14 I HN 0.505 nan 8.210 nan 0.000 0.455 15 D N 0.000 120.399 120.400 -0.001 0.000 6.856 15 D HA 0.000 4.640 4.640 0.000 0.000 0.175 15 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 15 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683