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 2v3h_1_L 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 0.000 174.998 174.990 0.014 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 1.520 110.330 108.800 0.016 0.000 2.162 2 G HA2 -0.177 3.785 3.960 0.004 0.000 0.260 2 G HA3 -0.177 3.785 3.960 0.004 0.000 0.260 2 G C -0.369 174.546 174.900 0.024 0.000 0.976 2 G CA 0.610 45.720 45.100 0.016 0.000 0.655 2 G HN 1.403 nan 8.290 nan 0.000 0.533 3 L N 0.852 122.093 121.223 0.030 0.000 2.294 3 L HA 0.503 4.845 4.340 0.004 0.000 0.283 3 L C 0.801 177.704 176.870 0.056 0.000 1.015 3 L CA -0.912 53.953 54.840 0.041 0.000 0.831 3 L CB 1.276 43.354 42.059 0.032 0.000 1.217 3 L HN 0.070 nan 8.230 nan 0.000 0.420 4 R N 3.767 124.321 120.500 0.091 0.000 2.347 4 R HA 0.166 4.509 4.340 0.004 0.000 0.304 4 R C -1.562 174.796 176.300 0.097 0.000 1.072 4 R CA -1.586 54.589 56.100 0.126 0.000 0.980 4 R CB 0.746 31.192 30.300 0.243 0.000 0.986 4 R HN 0.304 nan 8.270 nan 0.000 0.448 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.599 177.868 177.300 -0.052 0.000 1.150 5 P CA 1.401 64.504 63.100 0.004 0.000 0.843 5 P CB 0.222 31.921 31.700 -0.001 0.000 0.787 6 L N -4.324 116.841 121.223 -0.096 0.000 2.592 6 L HA 0.153 4.496 4.340 0.004 0.000 0.227 6 L C 1.167 177.594 176.870 -0.738 0.000 1.127 6 L CA 0.272 54.885 54.840 -0.379 0.000 0.884 6 L CB -0.144 41.646 42.059 -0.448 0.000 1.065 6 L HN -0.040 nan 8.230 nan 0.000 0.457 7 F N -0.859 119.091 119.950 -0.000 0.000 1.997 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.217 7 F C 2.051 177.851 175.800 -0.000 0.000 1.228 7 F CA -0.411 57.589 58.000 -0.000 0.000 1.297 7 F CB -0.225 38.775 39.000 -0.000 0.000 1.821 7 F HN -0.323 nan 8.300 nan 0.000 0.270 8 E N 1.108 121.434 120.200 0.210 0.000 2.114 8 E HA -0.266 4.087 4.350 0.004 0.000 0.199 8 E C 1.776 178.411 176.600 0.059 0.000 1.008 8 E CA 1.803 58.266 56.400 0.105 0.000 0.810 8 E CB -0.296 29.452 29.700 0.080 0.000 0.739 8 E HN 0.229 nan 8.360 nan 0.000 0.456 9 K N 0.697 121.125 120.400 0.046 0.000 2.147 9 K HA -0.159 4.164 4.320 0.004 0.000 0.205 9 K C 1.298 177.899 176.600 0.002 0.000 1.049 9 K CA 1.476 57.773 56.287 0.018 0.000 0.936 9 K CB 0.061 32.566 32.500 0.008 0.000 0.722 9 K HN 0.132 nan 8.250 nan 0.000 0.446 10 K N -0.739 119.656 120.400 -0.008 0.000 2.455 10 K HA 0.124 4.446 4.320 0.004 0.000 0.206 10 K C 0.008 176.604 176.600 -0.006 0.000 1.027 10 K CA 0.227 56.500 56.287 -0.023 0.000 1.113 10 K CB 0.721 33.186 32.500 -0.059 0.000 0.850 10 K HN -0.030 nan 8.250 nan 0.000 0.503 11 S N 0.549 116.261 115.700 0.019 0.000 3.631 11 S HA -0.124 4.348 4.470 0.004 0.000 0.366 11 S C -0.271 174.355 174.600 0.043 0.000 0.993 11 S CA 0.295 58.515 58.200 0.034 0.000 1.167 11 S CB -1.397 61.816 63.200 0.021 0.000 0.909 11 S HN 0.466 nan 8.310 nan 0.000 0.478 12 L N 0.948 122.212 121.223 0.068 0.000 2.334 12 L HA 0.646 4.988 4.340 0.004 0.000 0.273 12 L C 0.679 177.704 176.870 0.258 0.000 1.013 12 L CA -0.865 54.041 54.840 0.109 0.000 0.816 12 L CB 1.681 43.751 42.059 0.018 0.000 1.278 12 L HN 0.337 nan 8.230 nan 0.000 0.431 13 E N 0.298 120.638 120.200 0.233 0.000 2.518 13 E HA 0.233 4.585 4.350 0.004 0.000 0.248 13 E C -0.845 175.874 176.600 0.198 0.000 1.028 13 E CA -0.936 55.575 56.400 0.186 0.000 0.922 13 E CB 0.760 30.507 29.700 0.078 0.000 1.299 13 E HN 0.506 nan 8.360 nan 0.000 0.457 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.642 4.640 0.004 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683