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 1dlk_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL SGL 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.789 109.589 108.800 -0.000 0.000 2.166 2 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.260 2 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.260 2 G C -0.024 174.876 174.900 -0.000 0.000 0.986 2 G CA 0.688 45.788 45.100 -0.000 0.000 0.683 2 G HN 1.706 9.996 8.290 -0.000 0.000 0.527 3 V N 0.131 120.045 119.914 -0.000 0.000 3.438 3 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 3 V C -1.719 174.375 176.094 -0.000 0.000 1.148 3 V CA -1.093 61.207 62.300 -0.000 0.000 0.994 3 V CB 1.578 33.401 31.823 -0.000 0.000 1.236 3 V HN 0.199 8.389 8.190 -0.000 0.000 0.455 4 P HA 0.534 4.954 4.420 -0.000 0.000 0.306 4 P C -0.088 177.212 177.300 -0.000 0.000 1.399 4 P CA -0.480 62.620 63.100 -0.000 0.000 0.992 4 P CB 1.854 33.554 31.700 -0.000 0.000 1.148 5 A N 3.012 125.832 122.820 -0.000 0.000 2.024 5 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 5 A C 0.884 178.468 177.584 -0.000 0.000 1.164 5 A CA 1.099 53.136 52.037 -0.000 0.000 0.643 5 A CB -0.799 18.201 19.000 -0.000 0.000 0.806 5 A HN 0.568 8.718 8.150 -0.000 0.000 0.451 6 I N 0.226 120.796 120.570 -0.000 0.000 2.328 6 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 6 I C 0.074 176.191 176.117 -0.000 0.000 1.012 6 I CA -0.363 60.937 61.300 -0.000 0.000 1.195 6 I CB 1.350 39.350 38.000 -0.000 0.000 1.350 6 I HN 0.259 8.469 8.210 -0.000 0.000 0.464 7 Q N 7.324 127.124 119.800 -0.000 0.000 2.311 7 Q HA 0.233 4.573 4.340 -0.000 0.000 0.272 7 Q C -2.100 173.900 176.000 -0.000 0.000 1.012 7 Q CA -1.359 54.444 55.803 -0.000 0.000 0.891 7 Q CB 0.803 29.541 28.738 -0.000 0.000 1.201 7 Q HN 0.343 8.613 8.270 -0.000 0.000 0.391 8 P HA 0.124 4.544 4.420 -0.000 0.000 0.274 8 P C -1.388 175.912 177.300 -0.000 0.000 1.231 8 P CA -0.273 62.827 63.100 -0.000 0.000 0.790 8 P CB 0.822 32.522 31.700 -0.000 0.000 0.951 9 V N 3.104 123.018 119.914 -0.000 0.000 2.525 9 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 9 V C -0.188 175.906 176.094 -0.000 0.000 1.034 9 V CA -0.437 61.863 62.300 -0.000 0.000 0.863 9 V CB 1.502 33.325 31.823 -0.000 0.000 0.999 9 V HN 0.357 8.547 8.190 -0.000 0.000 0.423 10 L N 3.041 124.264 121.223 -0.000 0.000 2.362 10 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 10 L C 1.282 178.152 176.870 -0.000 0.000 1.002 10 L CA 0.072 54.912 54.840 -0.000 0.000 0.818 10 L CB 2.325 44.384 42.059 -0.000 0.000 1.298 10 L HN 0.594 8.824 8.230 -0.000 0.000 0.420 11 S N 1.432 117.132 115.700 -0.000 0.000 2.368 11 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 11 S C 1.483 176.083 174.600 -0.000 0.000 1.029 11 S CA 1.360 59.559 58.200 -0.000 0.000 0.988 11 S CB -0.124 63.076 63.200 -0.000 0.000 0.838 11 S HN 0.927 9.237 8.310 -0.000 0.000 0.462 12 G N 0.515 109.315 108.800 -0.000 0.000 3.383 12 G HA2 0.500 4.460 3.960 -0.000 0.000 0.251 12 G HA3 0.500 4.460 3.960 -0.000 0.000 0.251 12 G C -0.171 174.729 174.900 -0.000 0.000 1.203 12 G CA -0.011 45.089 45.100 -0.000 0.000 0.852 12 G HN 0.347 8.637 8.290 -0.000 0.000 0.531 13 L N 0.000 121.223 121.223 -0.000 0.000 0.000 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 13 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 13 L HN 0.000 8.230 8.230 -0.000 0.000 0.000