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 1no9_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.013 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 1.117 109.925 108.800 0.014 0.000 2.168 2 G HA2 -0.199 3.763 3.960 0.004 0.000 0.263 2 G HA3 -0.199 3.763 3.960 0.004 0.000 0.263 2 G C -0.347 174.567 174.900 0.023 0.000 0.977 2 G CA 0.723 45.832 45.100 0.015 0.000 0.659 2 G HN 1.383 nan 8.290 nan 0.000 0.533 3 L N 0.875 122.116 121.223 0.029 0.000 2.295 3 L HA 0.490 4.832 4.340 0.004 0.000 0.281 3 L C 0.802 177.706 176.870 0.056 0.000 1.018 3 L CA -0.932 53.932 54.840 0.041 0.000 0.841 3 L CB 1.256 43.334 42.059 0.032 0.000 1.218 3 L HN 0.082 nan 8.230 nan 0.000 0.424 4 R N 3.770 124.324 120.500 0.090 0.000 2.389 4 R HA 0.146 4.489 4.340 0.004 0.000 0.295 4 R C -1.597 174.767 176.300 0.106 0.000 1.075 4 R CA -1.527 54.650 56.100 0.128 0.000 1.005 4 R CB 0.573 31.016 30.300 0.239 0.000 0.987 4 R HN 0.301 nan 8.270 nan 0.000 0.452 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 0.623 177.900 177.300 -0.037 0.000 1.150 5 P CA 1.075 64.184 63.100 0.014 0.000 0.843 5 P CB 0.249 31.953 31.700 0.008 0.000 0.787 6 L N -3.706 117.477 121.223 -0.067 0.000 2.591 6 L HA 0.162 4.504 4.340 0.004 0.000 0.228 6 L C 1.208 177.659 176.870 -0.698 0.000 1.133 6 L CA 1.110 55.746 54.840 -0.340 0.000 0.880 6 L CB -0.930 40.887 42.059 -0.403 0.000 1.033 6 L HN -0.080 nan 8.230 nan 0.000 0.450 7 F N -1.416 118.534 119.950 -0.000 0.000 1.996 7 F HA 0.146 4.673 4.527 -0.000 0.000 0.222 7 F C 2.094 177.894 175.800 -0.000 0.000 1.203 7 F CA -0.278 57.722 58.000 -0.000 0.000 1.296 7 F CB -0.356 38.644 39.000 -0.000 0.000 1.782 7 F HN -0.259 nan 8.300 nan 0.000 0.334 8 E N 1.145 121.471 120.200 0.209 0.000 2.114 8 E HA -0.205 4.148 4.350 0.004 0.000 0.199 8 E C 1.716 178.350 176.600 0.058 0.000 1.008 8 E CA 1.715 58.178 56.400 0.106 0.000 0.810 8 E CB -0.296 29.453 29.700 0.082 0.000 0.739 8 E HN 0.268 nan 8.360 nan 0.000 0.456 9 K N 0.103 120.529 120.400 0.044 0.000 2.283 9 K HA -0.062 4.260 4.320 0.004 0.000 0.202 9 K C 1.397 177.997 176.600 -0.001 0.000 1.048 9 K CA 0.887 57.184 56.287 0.017 0.000 0.948 9 K CB 0.066 32.572 32.500 0.010 0.000 0.742 9 K HN 0.026 nan 8.250 nan 0.000 0.458 10 K N -0.146 120.246 120.400 -0.013 0.000 2.358 10 K HA 0.082 4.404 4.320 0.004 0.000 0.200 10 K C 0.206 176.799 176.600 -0.013 0.000 1.030 10 K CA 0.024 56.292 56.287 -0.031 0.000 1.097 10 K CB 0.881 33.333 32.500 -0.080 0.000 0.862 10 K HN -0.089 nan 8.250 nan 0.000 0.534 11 S N 1.034 116.742 115.700 0.014 0.000 3.698 11 S HA -0.136 4.337 4.470 0.004 0.000 0.338 11 S C -0.273 174.351 174.600 0.040 0.000 1.089 11 S CA 0.225 58.443 58.200 0.030 0.000 0.991 11 S CB -1.379 61.831 63.200 0.017 0.000 0.909 11 S HN 0.250 nan 8.310 nan 0.000 0.485 12 L N 1.081 122.339 121.223 0.059 0.000 2.334 12 L HA 0.652 4.995 4.340 0.004 0.000 0.273 12 L C 0.698 177.716 176.870 0.246 0.000 1.013 12 L CA -0.855 54.040 54.840 0.091 0.000 0.816 12 L CB 1.577 43.627 42.059 -0.016 0.000 1.278 12 L HN 0.320 nan 8.230 nan 0.000 0.431 13 E N 0.230 120.565 120.200 0.226 0.000 2.518 13 E HA 0.520 4.873 4.350 0.004 0.000 0.248 13 E C 0.601 177.340 176.600 0.232 0.000 1.028 13 E CA -0.004 56.514 56.400 0.196 0.000 0.922 13 E CB 1.317 31.069 29.700 0.086 0.000 1.299 13 E HN 0.755 nan 8.360 nan 0.000 0.457 14 G N 0.425 109.224 108.800 -0.001 0.000 3.078 14 G HA2 -0.346 3.616 3.960 0.004 0.000 0.227 14 G HA3 -0.346 3.616 3.960 0.004 0.000 0.227 14 G C 0.611 175.511 174.900 -0.000 0.000 1.306 14 G CA 0.875 45.974 45.100 -0.001 0.000 0.841 14 G HN 0.416 nan 8.290 nan 0.000 0.530 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.343 4.340 0.004 0.000 0.208 15 R CA 0.000 56.100 56.100 0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.000 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535