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 1sgi_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 27.745 27.740 0.008 0.000 2.134 2 G N 0.865 109.673 108.800 0.013 0.000 2.212 2 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.266 2 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.266 2 G C -0.259 174.653 174.900 0.019 0.000 0.978 2 G CA 0.713 45.820 45.100 0.012 0.000 0.632 2 G HN 1.434 nan 8.290 nan 0.000 0.537 3 L N 1.306 122.545 121.223 0.027 0.000 2.277 3 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 3 L C 0.829 177.733 176.870 0.056 0.000 1.028 3 L CA -0.897 53.967 54.840 0.039 0.000 0.835 3 L CB 1.180 43.258 42.059 0.032 0.000 1.215 3 L HN 0.078 nan 8.230 nan 0.000 0.425 4 R N 3.818 124.370 120.500 0.087 0.000 2.401 4 R HA 0.117 4.457 4.340 -0.000 0.000 0.299 4 R C -1.576 174.796 176.300 0.119 0.000 1.064 4 R CA -1.504 54.674 56.100 0.130 0.000 1.000 4 R CB 0.604 31.040 30.300 0.227 0.000 0.973 4 R HN 0.310 nan 8.270 nan 0.000 0.438 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 0.612 177.900 177.300 -0.021 0.000 1.153 5 P CA 1.074 64.189 63.100 0.026 0.000 0.858 5 P CB 0.242 31.952 31.700 0.017 0.000 0.789 6 L N -3.570 117.627 121.223 -0.044 0.000 2.591 6 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 6 L C 1.115 177.596 176.870 -0.648 0.000 1.133 6 L CA 1.185 55.844 54.840 -0.302 0.000 0.880 6 L CB -0.919 40.927 42.059 -0.355 0.000 1.033 6 L HN -0.075 nan 8.230 nan 0.000 0.450 7 F N -1.740 118.210 119.950 -0.000 0.000 1.948 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.221 7 F C 2.064 177.864 175.800 -0.000 0.000 1.234 7 F CA -0.302 57.698 58.000 -0.000 0.000 1.301 7 F CB -0.313 38.687 39.000 -0.000 0.000 1.848 7 F HN -0.271 nan 8.300 nan 0.000 0.260 8 E N 1.031 121.367 120.200 0.228 0.000 2.086 8 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 8 E C 1.788 178.428 176.600 0.067 0.000 1.012 8 E CA 1.731 58.200 56.400 0.115 0.000 0.812 8 E CB -0.279 29.472 29.700 0.085 0.000 0.743 8 E HN 0.074 nan 8.360 nan 0.000 0.453 9 K N 0.331 120.763 120.400 0.054 0.000 2.152 9 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 9 K C 1.109 177.711 176.600 0.004 0.000 1.048 9 K CA 1.174 57.474 56.287 0.022 0.000 0.933 9 K CB 0.093 32.601 32.500 0.013 0.000 0.721 9 K HN -0.021 nan 8.250 nan 0.000 0.447 10 K N -0.167 120.228 120.400 -0.009 0.000 2.440 10 K HA 0.191 4.511 4.320 -0.000 0.000 0.206 10 K C -0.514 176.080 176.600 -0.010 0.000 1.025 10 K CA 0.049 56.318 56.287 -0.031 0.000 1.135 10 K CB 0.644 33.093 32.500 -0.085 0.000 0.856 10 K HN -0.073 nan 8.250 nan 0.000 0.502 11 S N 1.054 116.766 115.700 0.019 0.000 3.549 11 S HA -0.168 4.302 4.470 -0.000 0.000 0.366 11 S C -0.294 174.332 174.600 0.044 0.000 1.012 11 S CA 0.596 58.815 58.200 0.033 0.000 1.141 11 S CB -1.226 61.984 63.200 0.018 0.000 0.910 11 S HN 0.339 nan 8.310 nan 0.000 0.471 12 L N 0.458 121.726 121.223 0.075 0.000 2.365 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 12 L C 0.744 177.790 176.870 0.294 0.000 1.000 12 L CA -0.725 54.182 54.840 0.113 0.000 0.819 12 L CB 1.632 43.686 42.059 -0.009 0.000 1.284 12 L HN 0.204 nan 8.230 nan 0.000 0.418 13 E N 0.866 121.208 120.200 0.237 0.000 3.552 13 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 13 E C -0.860 175.880 176.600 0.232 0.000 1.170 13 E CA -0.947 55.571 56.400 0.196 0.000 1.313 13 E CB 0.729 30.479 29.700 0.082 0.000 1.522 13 E HN 0.490 nan 8.360 nan 0.000 0.653 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683