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 1ny2_1_1 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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.743 27.740 0.004 0.000 2.134 2 G N 1.126 109.931 108.800 0.008 0.000 2.467 2 G HA2 -0.191 3.769 3.960 0.000 0.000 0.302 2 G HA3 -0.191 3.769 3.960 0.000 0.000 0.302 2 G C -0.303 174.605 174.900 0.013 0.000 0.930 2 G CA 1.004 46.108 45.100 0.006 0.000 1.008 2 G HN 1.275 nan 8.290 nan 0.000 0.512 3 L N 0.010 121.246 121.223 0.023 0.000 2.366 3 L HA 0.384 4.724 4.340 0.000 0.000 0.266 3 L C 0.760 177.661 176.870 0.052 0.000 1.010 3 L CA -0.870 53.992 54.840 0.036 0.000 0.879 3 L CB 1.156 43.233 42.059 0.029 0.000 1.228 3 L HN 0.124 nan 8.230 nan 0.000 0.439 4 R N 3.428 123.974 120.500 0.077 0.000 2.347 4 R HA 0.145 4.485 4.340 0.000 0.000 0.304 4 R C -1.511 174.874 176.300 0.141 0.000 1.072 4 R CA -1.535 54.639 56.100 0.123 0.000 0.980 4 R CB 0.695 31.095 30.300 0.166 0.000 0.986 4 R HN 0.276 nan 8.270 nan 0.000 0.448 5 P HA -0.193 nan 4.420 nan 0.000 0.210 5 P C 0.988 178.308 177.300 0.032 0.000 1.185 5 P CA 0.972 64.107 63.100 0.058 0.000 0.924 5 P CB 0.087 31.810 31.700 0.038 0.000 0.786 6 L N -2.985 118.249 121.223 0.020 0.000 2.556 6 L HA -0.125 4.215 4.340 0.000 0.000 0.230 6 L C 1.765 178.357 176.870 -0.464 0.000 1.163 6 L CA 1.653 56.373 54.840 -0.200 0.000 0.819 6 L CB -1.427 40.519 42.059 -0.188 0.000 0.939 6 L HN -0.062 nan 8.230 nan 0.000 0.452 7 F N -1.895 118.055 119.950 -0.000 0.000 2.060 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.218 7 F C 2.154 177.954 175.800 -0.000 0.000 1.186 7 F CA -0.296 57.704 58.000 -0.000 0.000 1.281 7 F CB -0.622 38.378 39.000 -0.000 0.000 1.741 7 F HN -0.297 nan 8.300 nan 0.000 0.359 8 E N 1.161 121.502 120.200 0.235 0.000 2.033 8 E HA -0.226 4.124 4.350 0.000 0.000 0.199 8 E C 1.744 178.386 176.600 0.069 0.000 1.011 8 E CA 2.131 58.602 56.400 0.118 0.000 0.815 8 E CB -0.353 29.399 29.700 0.087 0.000 0.755 8 E HN 0.291 nan 8.360 nan 0.000 0.451 9 K N 0.218 120.655 120.400 0.063 0.000 2.281 9 K HA -0.125 4.195 4.320 0.000 0.000 0.203 9 K C 1.666 178.273 176.600 0.011 0.000 1.046 9 K CA 1.138 57.444 56.287 0.031 0.000 0.938 9 K CB -0.028 32.489 32.500 0.028 0.000 0.737 9 K HN -0.046 nan 8.250 nan 0.000 0.458 10 K N -0.124 120.276 120.400 0.000 0.000 2.358 10 K HA 0.160 4.480 4.320 0.000 0.000 0.200 10 K C -0.201 176.383 176.600 -0.026 0.000 1.030 10 K CA 0.025 56.292 56.287 -0.033 0.000 1.097 10 K CB 0.740 33.184 32.500 -0.094 0.000 0.862 10 K HN -0.083 nan 8.250 nan 0.000 0.534 11 S N 0.729 116.435 115.700 0.010 0.000 3.635 11 S HA -0.144 4.326 4.470 0.000 0.000 0.328 11 S C -0.299 174.314 174.600 0.021 0.000 1.135 11 S CA 0.483 58.697 58.200 0.024 0.000 0.942 11 S CB -1.457 61.751 63.200 0.014 0.000 0.930 11 S HN 0.264 nan 8.310 nan 0.000 0.512 12 L N 0.456 121.689 121.223 0.016 0.000 2.317 12 L HA 0.639 4.979 4.340 0.000 0.000 0.281 12 L C 0.812 177.832 176.870 0.250 0.000 1.024 12 L CA -0.566 54.280 54.840 0.009 0.000 0.810 12 L CB 1.252 43.181 42.059 -0.216 0.000 1.240 12 L HN 0.164 nan 8.230 nan 0.000 0.427 13 E N 0.957 121.312 120.200 0.258 0.000 2.875 13 E HA 0.672 5.022 4.350 0.000 0.000 0.208 13 E C 0.027 176.847 176.600 0.367 0.000 0.712 13 E CA -0.531 56.037 56.400 0.280 0.000 1.321 13 E CB 1.801 31.577 29.700 0.127 0.000 1.796 13 E HN 0.727 nan 8.360 nan 0.000 0.410 14 G N 0.908 109.709 108.800 0.001 0.000 4.890 14 G HA2 0.102 4.062 3.960 0.000 0.000 0.225 14 G HA3 0.102 4.062 3.960 0.000 0.000 0.225 14 G C -0.557 174.344 174.900 0.002 0.000 2.100 14 G CA -0.459 44.642 45.100 0.002 0.000 0.773 14 G HN 0.088 nan 8.290 nan 0.000 0.279 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535