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 2cf9_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 1.302 110.111 108.800 0.015 0.000 2.168 2 G HA2 -0.188 3.774 3.960 0.004 0.000 0.263 2 G HA3 -0.188 3.774 3.960 0.004 0.000 0.263 2 G C -0.348 174.566 174.900 0.024 0.000 0.977 2 G CA 0.708 45.818 45.100 0.016 0.000 0.659 2 G HN 1.404 nan 8.290 nan 0.000 0.533 3 L N 0.701 121.943 121.223 0.030 0.000 2.294 3 L HA 0.511 4.853 4.340 0.004 0.000 0.283 3 L C 0.744 177.648 176.870 0.057 0.000 1.015 3 L CA -0.917 53.948 54.840 0.042 0.000 0.831 3 L CB 1.351 43.429 42.059 0.032 0.000 1.217 3 L HN 0.065 nan 8.230 nan 0.000 0.420 4 R N 3.738 124.293 120.500 0.091 0.000 2.298 4 R HA 0.194 4.536 4.340 0.004 0.000 0.310 4 R C -1.586 174.773 176.300 0.098 0.000 1.068 4 R CA -1.625 54.550 56.100 0.126 0.000 0.957 4 R CB 0.828 31.271 30.300 0.238 0.000 1.003 4 R HN 0.303 nan 8.270 nan 0.000 0.454 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 0.636 177.908 177.300 -0.046 0.000 1.151 5 P CA 1.432 64.536 63.100 0.007 0.000 0.849 5 P CB 0.212 31.913 31.700 0.002 0.000 0.787 6 L N -4.400 116.771 121.223 -0.086 0.000 2.592 6 L HA 0.134 4.476 4.340 0.004 0.000 0.227 6 L C 1.260 177.694 176.870 -0.726 0.000 1.127 6 L CA 0.340 54.960 54.840 -0.367 0.000 0.884 6 L CB -0.165 41.639 42.059 -0.425 0.000 1.065 6 L HN -0.042 nan 8.230 nan 0.000 0.457 7 F N -0.842 119.108 119.950 -0.000 0.000 1.997 7 F HA 0.133 4.660 4.527 -0.000 0.000 0.217 7 F C 2.079 177.879 175.800 -0.000 0.000 1.228 7 F CA -0.380 57.620 58.000 -0.000 0.000 1.297 7 F CB -0.211 38.789 39.000 -0.000 0.000 1.821 7 F HN -0.321 nan 8.300 nan 0.000 0.270 8 E N 1.097 121.422 120.200 0.209 0.000 2.097 8 E HA -0.247 4.106 4.350 0.004 0.000 0.196 8 E C 1.793 178.429 176.600 0.059 0.000 1.000 8 E CA 1.657 58.120 56.400 0.106 0.000 0.804 8 E CB -0.267 29.481 29.700 0.080 0.000 0.740 8 E HN 0.232 nan 8.360 nan 0.000 0.454 9 K N 0.860 121.288 120.400 0.046 0.000 2.103 9 K HA -0.172 4.151 4.320 0.004 0.000 0.207 9 K C 1.373 177.974 176.600 0.003 0.000 1.048 9 K CA 1.565 57.862 56.287 0.018 0.000 0.930 9 K CB 0.046 32.552 32.500 0.009 0.000 0.716 9 K HN 0.130 nan 8.250 nan 0.000 0.444 10 K N -0.588 119.807 120.400 -0.010 0.000 2.399 10 K HA 0.114 4.436 4.320 0.004 0.000 0.204 10 K C 0.101 176.696 176.600 -0.008 0.000 1.023 10 K CA 0.396 56.668 56.287 -0.024 0.000 1.127 10 K CB 0.708 33.172 32.500 -0.060 0.000 0.856 10 K HN 0.013 nan 8.250 nan 0.000 0.514 11 S N 0.419 116.130 115.700 0.019 0.000 3.682 11 S HA -0.119 4.353 4.470 0.004 0.000 0.354 11 S C -0.287 174.340 174.600 0.045 0.000 1.034 11 S CA 0.229 58.449 58.200 0.034 0.000 1.084 11 S CB -1.531 61.681 63.200 0.021 0.000 0.903 11 S HN 0.462 nan 8.310 nan 0.000 0.470 12 L N 0.963 122.227 121.223 0.069 0.000 2.334 12 L HA 0.654 4.996 4.340 0.004 0.000 0.273 12 L C 0.732 177.762 176.870 0.267 0.000 1.013 12 L CA -0.854 54.053 54.840 0.112 0.000 0.816 12 L CB 1.625 43.692 42.059 0.013 0.000 1.278 12 L HN 0.357 nan 8.230 nan 0.000 0.431 13 E N 0.344 120.688 120.200 0.239 0.000 2.664 13 E HA 0.226 4.579 4.350 0.004 0.000 0.245 13 E C -0.739 175.985 176.600 0.207 0.000 1.016 13 E CA -0.944 55.573 56.400 0.195 0.000 0.963 13 E CB 0.704 30.451 29.700 0.079 0.000 1.360 13 E HN 0.517 nan 8.360 nan 0.000 0.472 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