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 2i60_1_S DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGRCAX TFcAc 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.231 175.510 -0.466 0.000 1.280 2 N CA 0.000 52.858 53.050 -0.319 0.000 0.885 2 N CB 0.000 38.568 38.487 0.135 0.000 1.341 3 L N 2.974 123.857 121.223 -0.566 0.000 2.131 3 L HA -0.129 4.211 4.340 0.000 0.000 0.210 3 L C 2.365 179.065 176.870 -0.283 0.000 1.092 3 L CA 1.925 56.583 54.840 -0.303 0.000 0.759 3 L CB -0.490 41.464 42.059 -0.176 0.000 0.903 3 L HN 0.661 nan 8.230 nan 0.000 0.435 4 H N -1.889 117.101 119.070 -0.134 0.000 2.290 4 H HA -0.174 4.383 4.556 0.000 0.000 0.298 4 H C 2.206 177.417 175.328 -0.195 0.000 1.087 4 H CA 1.970 57.872 56.048 -0.244 0.000 1.291 4 H CB -1.155 28.321 29.762 -0.476 0.000 1.369 4 H HN 0.299 nan 8.280 nan 0.000 0.492 5 F N 1.114 121.083 119.950 0.031 0.000 2.128 5 F HA -0.088 4.439 4.527 0.000 0.000 0.295 5 F C 3.107 178.905 175.800 -0.003 0.000 1.100 5 F CA 0.628 58.648 58.000 0.033 0.000 1.260 5 F CB -1.229 37.792 39.000 0.035 0.000 1.009 5 F HN 0.252 nan 8.300 nan 0.000 0.476 6 c N 0.685 119.372 118.600 0.145 0.000 2.385 6 c HA -0.277 4.294 4.570 0.000 0.000 0.275 6 c C 2.757 176.884 174.090 0.062 0.000 1.199 6 c CA 1.780 58.156 56.329 0.078 0.000 1.782 6 c CB -1.192 41.333 42.510 0.025 0.000 2.068 6 c HN 0.546 nan 8.230 nan 0.000 0.471 7 Q N -0.258 119.568 119.800 0.043 0.000 2.083 7 Q HA -0.082 4.259 4.340 0.000 0.000 0.198 7 Q C 2.307 178.339 176.000 0.054 0.000 0.969 7 Q CA 1.464 57.288 55.803 0.036 0.000 0.838 7 Q CB -0.238 28.511 28.738 0.018 0.000 0.900 7 Q HN 0.681 nan 8.270 nan 0.000 0.436 8 L N 0.398 121.672 121.223 0.084 0.000 1.970 8 L HA -0.228 4.112 4.340 0.000 0.000 0.212 8 L C 2.615 179.536 176.870 0.085 0.000 1.071 8 L CA 1.460 56.358 54.840 0.096 0.000 0.751 8 L CB -0.446 41.710 42.059 0.161 0.000 0.889 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 R N -0.888 119.672 120.500 0.099 0.000 2.073 9 R HA -0.162 4.178 4.340 0.000 0.000 0.234 9 R C 2.296 178.625 176.300 0.048 0.000 1.134 9 R CA 1.734 57.875 56.100 0.069 0.000 0.952 9 R CB -0.803 29.538 30.300 0.068 0.000 0.850 9 R HN 0.424 nan 8.270 nan 0.000 0.433 10 c N 0.733 119.361 118.600 0.046 0.000 2.437 10 c HA -0.027 4.544 4.570 0.000 0.000 0.283 10 c C 2.439 176.546 174.090 0.028 0.000 1.424 10 c CA 0.313 56.662 56.329 0.032 0.000 1.782 10 c CB -0.692 41.836 42.510 0.029 0.000 1.833 10 c HN 0.449 nan 8.230 nan 0.000 0.532 11 K N 0.986 121.406 120.400 0.032 0.000 2.147 11 K HA -0.129 4.191 4.320 0.000 0.000 0.205 11 K C 2.096 178.710 176.600 0.023 0.000 1.049 11 K CA 1.314 57.617 56.287 0.027 0.000 0.936 11 K CB -0.090 32.428 32.500 0.031 0.000 0.722 11 K HN 0.372 nan 8.250 nan 0.000 0.446 12 S N 0.892 116.607 115.700 0.026 0.000 2.399 12 S HA -0.061 4.409 4.470 0.000 0.000 0.231 12 S C 1.533 176.142 174.600 0.016 0.000 1.022 12 S CA 0.910 59.122 58.200 0.021 0.000 0.983 12 S CB -0.062 63.151 63.200 0.022 0.000 0.803 12 S HN 0.292 nan 8.310 nan 0.000 0.480 13 L N 0.160 121.392 121.223 0.015 0.000 2.558 13 L HA 0.221 4.561 4.340 0.000 0.000 0.225 13 L C 1.601 178.477 176.870 0.010 0.000 1.128 13 L CA 0.447 55.294 54.840 0.011 0.000 0.868 13 L CB -0.482 41.583 42.059 0.011 0.000 1.006 13 L HN 0.483 nan 8.230 nan 0.000 0.454 14 G N 0.663 109.470 108.800 0.012 0.000 2.132 14 G HA2 -0.225 3.735 3.960 0.000 0.000 0.228 14 G HA3 -0.225 3.735 3.960 0.000 0.000 0.228 14 G C -0.107 174.800 174.900 0.010 0.000 1.000 14 G CA -0.049 45.057 45.100 0.011 0.000 0.693 14 G HN 0.216 nan 8.290 nan 0.000 0.515 15 L N -0.862 120.368 121.223 0.012 0.000 2.235 15 L HA 0.750 5.090 4.340 0.000 0.000 0.260 15 L C 0.730 177.608 176.870 0.013 0.000 1.025 15 L CA -1.501 53.346 54.840 0.011 0.000 0.836 15 L CB 1.416 43.481 42.059 0.011 0.000 1.395 15 L HN -0.015 nan 8.230 nan 0.000 0.443 16 L N 0.347 121.577 121.223 0.012 0.000 2.334 16 L HA 0.616 4.956 4.340 0.000 0.000 0.277 16 L C 0.318 177.196 176.870 0.013 0.000 1.075 16 L CA -0.497 54.350 54.840 0.012 0.000 0.804 16 L CB 1.173 43.237 42.059 0.009 0.000 1.174 16 L HN 0.612 nan 8.230 nan 0.000 0.438 17 G N 2.016 110.824 108.800 0.014 0.000 2.417 17 G HA2 0.777 4.738 3.960 0.000 0.000 0.334 17 G HA3 0.777 4.738 3.960 0.000 0.000 0.334 17 G C -1.033 173.872 174.900 0.008 0.000 1.150 17 G CA -0.590 44.519 45.100 0.015 0.000 0.923 17 G HN 0.769 nan 8.290 nan 0.000 0.485 18 R N -0.047 120.459 120.500 0.011 0.000 2.629 18 R HA 0.503 4.843 4.340 0.000 0.000 0.266 18 R C -1.103 175.204 176.300 0.013 0.000 1.051 18 R CA -0.709 55.394 56.100 0.006 0.000 0.895 18 R CB 0.374 30.679 30.300 0.008 0.000 1.246 18 R HN 0.479 nan 8.270 nan 0.000 0.459 19 C N 1.235 120.537 119.300 0.005 0.000 2.649 19 C HA 0.770 5.230 4.460 0.000 0.000 0.377 19 C C 0.812 175.825 174.990 0.037 0.000 1.321 19 C CA 0.514 59.541 59.018 0.015 0.000 2.368 19 C CB 0.683 28.419 27.740 -0.008 0.000 2.597 19 C HN 0.888 nan 8.230 nan 0.000 0.678 23 F N 1.477 121.425 119.950 -0.002 0.000 2.457 23 F HA 0.753 5.280 4.527 0.000 0.000 0.330 23 F C 0.929 176.727 175.800 -0.004 0.000 1.069 23 F CA -1.277 56.721 58.000 -0.002 0.000 1.009 23 F CB 0.971 39.970 39.000 -0.002 0.000 1.276 23 F HN 0.258 nan 8.300 nan 0.000 0.492 24 c N 1.817 120.551 118.600 0.224 0.000 2.355 24 c HA 0.906 5.477 4.570 0.000 0.000 0.332 24 c C -0.379 173.765 174.090 0.089 0.000 1.255 24 c CA -0.312 56.086 56.329 0.114 0.000 1.792 24 c CB -0.653 41.910 42.510 0.089 0.000 2.300 24 c HN 0.851 nan 8.230 nan 0.000 0.515 25 A N 4.991 127.846 122.820 0.059 0.000 2.371 25 A HA 0.795 5.115 4.320 0.000 0.000 0.311 25 A C -0.356 177.243 177.584 0.026 0.000 1.068 25 A CA -0.386 51.674 52.037 0.037 0.000 0.744 25 A CB 0.690 19.711 19.000 0.035 0.000 1.239 25 A HN 1.026 nan 8.150 nan 0.000 0.435 26 c N 0.000 118.611 118.600 0.019 0.000 0.000 26 c HA 0.000 4.570 4.570 0.000 0.000 0.000 26 c CA 0.000 56.338 56.329 0.016 0.000 0.000 26 c CB 0.000 42.519 42.510 0.015 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000