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 2cf8_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 4.468 4.460 0.013 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 0.009 0.000 2.134 2 G N 4.178 112.988 108.800 0.016 0.000 2.168 2 G HA2 -0.276 3.691 3.960 0.013 0.000 0.263 2 G HA3 -0.276 3.693 3.960 0.016 0.000 0.263 2 G C -1.523 173.392 174.900 0.025 0.000 0.977 2 G CA 0.424 45.534 45.100 0.017 0.000 0.659 2 G HN 0.370 8.669 8.290 0.016 0.000 0.533 3 L N 0.288 121.529 121.223 0.030 0.000 2.294 3 L HA 0.056 4.424 4.340 0.046 0.000 0.283 3 L C -1.219 175.685 176.870 0.056 0.000 1.015 3 L CA -1.159 53.705 54.840 0.041 0.000 0.831 3 L CB 0.505 42.583 42.059 0.031 0.000 1.217 3 L HN -0.718 7.479 8.230 0.027 0.050 0.420 4 R N 4.745 125.299 120.500 0.090 0.000 2.298 4 R HA 0.273 4.670 4.340 0.095 0.000 0.310 4 R C -0.812 175.544 176.300 0.093 0.000 1.068 4 R CA -1.946 54.227 56.100 0.122 0.000 0.957 4 R CB -0.267 30.171 30.300 0.230 0.000 1.003 4 R HN -0.041 8.599 8.270 0.104 -0.309 0.454 5 P HA -0.288 4.132 4.420 0.001 0.000 0.217 5 P C -0.381 176.885 177.300 -0.057 0.000 1.151 5 P CA 2.999 66.100 63.100 0.002 0.000 0.849 5 P CB -0.282 31.416 31.700 -0.003 0.000 0.787 6 L N -6.166 114.992 121.223 -0.107 0.000 2.592 6 L HA 0.004 4.156 4.340 -0.313 0.000 0.227 6 L C 0.025 176.428 176.870 -0.779 0.000 1.127 6 L CA 0.038 54.644 54.840 -0.391 0.000 0.884 6 L CB -0.105 41.693 42.059 -0.435 0.000 1.065 6 L HN -0.370 7.829 8.230 -0.026 0.016 0.457 7 F N -2.933 117.017 119.950 -0.000 0.000 1.997 7 F HA -0.142 4.444 4.527 -0.000 -0.059 0.217 7 F C 0.804 176.604 175.800 -0.000 0.000 1.228 7 F CA 1.881 59.881 58.000 -0.000 0.000 1.297 7 F CB 0.778 39.778 39.000 -0.000 0.000 1.821 7 F HN -0.597 7.565 8.300 0.041 0.162 0.270 8 E N 0.854 121.175 120.200 0.201 0.000 2.118 8 E HA -0.355 4.054 4.350 0.099 0.000 0.195 8 E C 2.087 178.720 176.600 0.056 0.000 0.992 8 E CA 3.639 60.100 56.400 0.102 0.000 0.804 8 E CB -0.879 28.868 29.700 0.079 0.000 0.741 8 E HN 0.316 8.820 8.360 0.240 0.000 0.458 9 K N -0.950 119.475 120.400 0.041 0.000 2.209 9 K HA -0.199 4.131 4.320 0.017 0.000 0.204 9 K C 0.942 177.541 176.600 -0.001 0.000 1.048 9 K CA 2.429 58.724 56.287 0.014 0.000 0.940 9 K CB 0.093 32.596 32.500 0.005 0.000 0.729 9 K HN -0.326 7.941 8.250 0.051 0.014 0.451 10 K N -4.899 115.494 120.400 -0.013 0.000 2.455 10 K HA 0.092 4.400 4.320 -0.020 0.000 0.206 10 K C -0.376 176.218 176.600 -0.010 0.000 1.027 10 K CA -0.672 55.599 56.287 -0.026 0.000 1.113 10 K CB 0.002 32.465 32.500 -0.063 0.000 0.850 10 K HN -0.642 7.578 8.250 -0.014 0.022 0.503 11 S N -0.667 115.042 115.700 0.016 0.000 3.614 11 S HA -0.348 4.148 4.470 0.044 0.000 0.360 11 S C -0.918 173.707 174.600 0.041 0.000 1.023 11 S CA 1.290 59.508 58.200 0.031 0.000 1.114 11 S CB -1.168 62.044 63.200 0.019 0.000 0.907 11 S HN -0.204 8.013 8.310 0.023 0.107 0.470 12 L N -0.519 120.742 121.223 0.062 0.000 2.334 12 L HA 0.312 4.703 4.340 0.085 0.000 0.273 12 L C -0.404 176.622 176.870 0.260 0.000 1.013 12 L CA -0.966 53.939 54.840 0.108 0.000 0.816 12 L CB 2.479 44.545 42.059 0.012 0.000 1.278 12 L HN -0.413 7.835 8.230 0.059 0.018 0.431 13 E N -0.092 120.247 120.200 0.232 0.000 2.518 13 E HA 0.119 4.577 4.350 0.180 0.000 0.248 13 E C -0.787 175.927 176.600 0.191 0.000 1.028 13 E CA -1.648 54.864 56.400 0.186 0.000 0.922 13 E CB 1.548 31.294 29.700 0.077 0.000 1.299 13 E HN 0.195 8.659 8.360 0.173 0.000 0.457 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.639 4.640 -0.002 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 8.368 8.370 -0.003 0.000 0.683