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 2flu_1_P DATA FIRST_RESID 69 DATA SEQUENCE AFFAQLQLDE ETGEFL 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 69 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 69 A C 0.000 177.211 177.584 -0.621 0.000 1.274 69 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 69 A CB 0.000 18.731 19.000 -0.449 0.000 0.831 70 F N -0.332 119.491 119.950 -0.212 0.000 2.639 70 F HA 0.433 4.499 4.527 -0.768 0.000 0.302 70 F C 0.232 176.093 175.800 0.102 0.000 1.097 70 F CA -0.204 57.782 58.000 -0.023 0.000 1.294 70 F CB -0.015 38.993 39.000 0.013 0.000 1.027 70 F HN 0.119 8.419 8.300 -0.000 0.000 0.550 71 F N 0.037 120.062 119.950 0.124 0.000 3.027 71 F HA -0.263 3.801 4.527 -0.772 0.000 0.276 71 F C 1.005 176.860 175.800 0.091 0.000 0.967 71 F CA -0.270 57.779 58.000 0.081 0.000 0.929 71 F CB -1.954 37.075 39.000 0.049 0.000 0.873 71 F HN 0.060 8.360 8.300 -0.000 0.000 0.787 72 A N 0.304 123.231 122.820 0.177 0.000 2.466 72 A HA 0.356 4.218 4.320 -0.764 0.000 0.238 72 A C 0.638 178.290 177.584 0.114 0.000 1.074 72 A CA -0.209 51.908 52.037 0.133 0.000 0.774 72 A CB 0.343 19.397 19.000 0.091 0.000 1.015 72 A HN 0.449 8.599 8.150 -0.000 0.000 0.498 73 Q N 0.544 120.399 119.800 0.091 0.000 2.386 73 Q HA 0.288 4.169 4.340 -0.764 0.000 0.282 73 Q C -0.469 175.585 176.000 0.091 0.000 1.050 73 Q CA 0.604 56.452 55.803 0.075 0.000 0.918 73 Q CB 0.039 28.812 28.738 0.057 0.000 1.266 73 Q HN 0.530 8.800 8.270 -0.000 0.000 0.423 74 L N 2.951 124.232 121.223 0.098 0.000 2.467 74 L HA 0.144 4.025 4.340 -0.764 0.000 0.270 74 L C 0.401 177.434 176.870 0.272 0.000 1.205 74 L CA 0.083 55.028 54.840 0.174 0.000 0.828 74 L CB 0.299 42.474 42.059 0.193 0.000 1.101 74 L HN 0.625 8.855 8.230 -0.000 0.000 0.479 75 Q N 2.223 122.177 119.800 0.256 0.000 2.342 75 Q HA 0.435 4.316 4.340 -0.764 0.000 0.267 75 Q C -0.930 175.083 176.000 0.022 0.000 1.038 75 Q CA -0.878 55.030 55.803 0.175 0.000 0.832 75 Q CB 2.733 31.512 28.738 0.067 0.000 1.323 75 Q HN 0.397 8.667 8.270 -0.000 0.000 0.448 76 L N 2.545 123.634 121.223 -0.223 0.000 2.367 76 L HA 0.245 4.126 4.340 -0.764 0.000 0.275 76 L C -0.471 176.180 176.870 -0.365 0.000 1.129 76 L CA 0.347 54.736 54.840 -0.752 0.000 0.839 76 L CB 0.949 42.593 42.059 -0.692 0.000 1.133 76 L HN 0.737 8.967 8.230 -0.000 0.000 0.453 77 D N 3.779 123.968 120.400 -0.351 0.000 2.325 77 D HA 0.133 4.314 4.640 -0.764 0.000 0.251 77 D C 0.981 177.178 176.300 -0.173 0.000 1.196 77 D CA 0.576 54.462 54.000 -0.190 0.000 0.866 77 D CB 1.774 42.489 40.800 -0.140 0.000 1.101 77 D HN 0.816 9.186 8.370 -0.000 0.000 0.476 78 E N 3.342 123.471 120.200 -0.118 0.000 2.268 78 E HA -0.160 3.731 4.350 -0.764 0.000 0.195 78 E C 1.445 178.002 176.600 -0.071 0.000 0.995 78 E CA 1.166 57.511 56.400 -0.091 0.000 0.836 78 E CB -0.327 29.336 29.700 -0.062 0.000 0.763 78 E HN 0.736 9.096 8.360 -0.000 0.000 0.491 79 E N -0.720 119.441 120.200 -0.066 0.000 2.166 79 E HA -0.022 3.869 4.350 -0.764 0.000 0.192 79 E C 2.308 178.880 176.600 -0.047 0.000 0.967 79 E CA 1.273 57.645 56.400 -0.047 0.000 0.840 79 E CB 0.561 30.239 29.700 -0.038 0.000 0.795 79 E HN 0.630 8.990 8.360 -0.000 0.000 0.470 80 T N -3.732 110.785 114.554 -0.061 0.000 2.990 80 T HA 0.280 4.171 4.350 -0.764 0.000 0.250 80 T C 1.624 176.287 174.700 -0.061 0.000 1.041 80 T CA 0.526 62.596 62.100 -0.050 0.000 1.010 80 T CB 0.882 69.724 68.868 -0.043 0.000 1.003 80 T HN 0.233 8.473 8.240 -0.000 0.000 0.499 81 G N 1.565 110.301 108.800 -0.106 0.000 2.179 81 G HA2 -0.245 3.256 3.960 -0.764 0.000 0.260 81 G HA3 -0.245 3.256 3.960 -0.764 0.000 0.260 81 G C -0.154 174.644 174.900 -0.169 0.000 0.977 81 G CA 0.218 45.236 45.100 -0.138 0.000 0.641 81 G HN 0.679 8.969 8.290 -0.000 0.000 0.533 82 E N -0.571 119.551 120.200 -0.130 0.000 2.383 82 E HA 0.472 4.363 4.350 -0.764 0.000 0.264 82 E C -0.459 176.032 176.600 -0.181 0.000 1.050 82 E CA -0.139 56.219 56.400 -0.070 0.000 0.896 82 E CB 0.534 30.220 29.700 -0.023 0.000 0.982 82 E HN 0.226 8.586 8.360 -0.000 0.000 0.424 83 F N 2.025 121.981 119.950 0.009 0.000 2.443 83 F HA 0.406 4.940 4.527 0.010 0.000 0.335 83 F C 0.093 175.901 175.800 0.012 0.000 1.104 83 F CA -0.572 57.435 58.000 0.011 0.000 1.013 83 F CB 1.045 40.053 39.000 0.013 0.000 1.136 83 F HN 0.279 8.579 8.300 -0.000 0.000 0.470 84 L N 0.000 121.333 121.223 0.184 0.000 2.949 84 L HA 0.000 3.881 4.340 -0.764 0.000 0.249 84 L CA 0.000 54.907 54.840 0.112 0.000 0.813 84 L CB 0.000 42.090 42.059 0.052 0.000 0.961 84 L HN 0.000 8.230 8.230 -0.000 0.000 0.502