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 1sfq_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 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.159 109.967 108.800 0.012 0.000 2.189 2 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 2 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 2 G C -0.275 174.637 174.900 0.020 0.000 0.975 2 G CA 0.764 45.871 45.100 0.012 0.000 0.644 2 G HN 1.380 nan 8.290 nan 0.000 0.537 3 L N 0.975 122.214 121.223 0.027 0.000 2.295 3 L HA 0.471 4.811 4.340 0.000 0.000 0.281 3 L C 0.845 177.749 176.870 0.056 0.000 1.018 3 L CA -0.900 53.963 54.840 0.040 0.000 0.841 3 L CB 1.183 43.261 42.059 0.032 0.000 1.218 3 L HN 0.085 nan 8.230 nan 0.000 0.424 4 R N 3.807 124.360 120.500 0.089 0.000 2.389 4 R HA 0.143 4.483 4.340 0.000 0.000 0.295 4 R C -1.587 174.784 176.300 0.118 0.000 1.075 4 R CA -1.531 54.647 56.100 0.130 0.000 1.005 4 R CB 0.680 31.116 30.300 0.226 0.000 0.987 4 R HN 0.301 nan 8.270 nan 0.000 0.452 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 0.487 177.775 177.300 -0.019 0.000 1.150 5 P CA 1.353 64.469 63.100 0.028 0.000 0.837 5 P CB 0.236 31.948 31.700 0.020 0.000 0.786 6 L N -3.867 117.334 121.223 -0.036 0.000 2.653 6 L HA 0.198 4.538 4.340 0.000 0.000 0.231 6 L C 0.818 177.258 176.870 -0.717 0.000 1.153 6 L CA 0.197 54.854 54.840 -0.304 0.000 0.933 6 L CB -0.221 41.638 42.059 -0.335 0.000 1.175 6 L HN -0.026 nan 8.230 nan 0.000 0.473 7 F N -0.965 118.985 119.950 -0.000 0.000 1.928 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.221 7 F C 1.949 177.749 175.800 -0.000 0.000 1.265 7 F CA -0.361 57.639 58.000 -0.000 0.000 1.270 7 F CB -0.089 38.911 39.000 -0.000 0.000 1.955 7 F HN -0.300 nan 8.300 nan 0.000 0.147 8 E N 1.168 121.502 120.200 0.224 0.000 2.147 8 E HA -0.179 4.171 4.350 0.000 0.000 0.199 8 E C 1.740 178.378 176.600 0.064 0.000 1.005 8 E CA 1.448 57.916 56.400 0.112 0.000 0.810 8 E CB -0.178 29.573 29.700 0.085 0.000 0.736 8 E HN 0.122 nan 8.360 nan 0.000 0.460 9 K N 0.385 120.816 120.400 0.053 0.000 2.211 9 K HA -0.059 4.261 4.320 0.000 0.000 0.203 9 K C 1.221 177.821 176.600 0.001 0.000 1.050 9 K CA 0.985 57.284 56.287 0.021 0.000 0.945 9 K CB 0.045 32.553 32.500 0.013 0.000 0.732 9 K HN 0.132 nan 8.250 nan 0.000 0.451 10 K N 0.195 120.587 120.400 -0.013 0.000 2.399 10 K HA 0.143 4.463 4.320 0.000 0.000 0.204 10 K C -0.100 176.491 176.600 -0.015 0.000 1.023 10 K CA -0.040 56.227 56.287 -0.034 0.000 1.127 10 K CB 0.582 33.031 32.500 -0.086 0.000 0.856 10 K HN -0.135 nan 8.250 nan 0.000 0.514 11 S N 1.095 116.803 115.700 0.014 0.000 3.635 11 S HA -0.119 4.351 4.470 0.000 0.000 0.328 11 S C -0.359 174.263 174.600 0.036 0.000 1.135 11 S CA 0.492 58.708 58.200 0.026 0.000 0.942 11 S CB -0.701 62.508 63.200 0.014 0.000 0.930 11 S HN 0.246 nan 8.310 nan 0.000 0.512 12 L N 1.196 122.451 121.223 0.054 0.000 2.341 12 L HA 0.558 4.898 4.340 0.000 0.000 0.278 12 L C 0.947 177.962 176.870 0.242 0.000 1.005 12 L CA -0.077 54.813 54.840 0.085 0.000 0.818 12 L CB 1.517 43.562 42.059 -0.023 0.000 1.259 12 L HN 0.279 nan 8.230 nan 0.000 0.418 13 E N 1.673 121.996 120.200 0.204 0.000 3.837 13 E HA 0.453 4.803 4.350 0.000 0.000 0.280 13 E C -0.962 175.792 176.600 0.258 0.000 1.282 13 E CA -0.623 55.892 56.400 0.192 0.000 1.431 13 E CB 0.813 30.564 29.700 0.086 0.000 1.509 13 E HN 0.526 nan 8.360 nan 0.000 0.728 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 -0.002 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