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 2i5y_1_S DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGRCAX TXcAc 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 0.000 175.544 175.510 0.056 0.000 1.280 2 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 2 N CB 0.000 38.377 38.487 -0.183 0.000 1.341 3 L N 3.384 124.685 121.223 0.130 0.000 2.043 3 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 3 L C 1.734 178.667 176.870 0.105 0.000 1.075 3 L CA 2.205 57.099 54.840 0.090 0.000 0.752 3 L CB -0.427 41.644 42.059 0.019 0.000 0.891 3 L HN 0.548 nan 8.230 nan 0.000 0.432 4 H N -0.686 118.307 119.070 -0.127 0.000 2.280 4 H HA -0.209 4.346 4.556 -0.000 0.000 0.294 4 H C 2.083 177.462 175.328 0.086 0.000 1.064 4 H CA 2.498 58.482 56.048 -0.106 0.000 1.208 4 H CB -1.264 28.284 29.762 -0.355 0.000 1.365 4 H HN 0.384 nan 8.280 nan 0.000 0.511 5 F N -0.396 119.652 119.950 0.164 0.000 2.161 5 F HA -0.250 4.277 4.527 0.000 0.000 0.300 5 F C 2.936 178.768 175.800 0.052 0.000 1.089 5 F CA 0.434 58.477 58.000 0.071 0.000 1.282 5 F CB -0.491 38.527 39.000 0.030 0.000 1.010 5 F HN 0.303 nan 8.300 nan 0.000 0.485 6 c N 1.189 119.929 118.600 0.232 0.000 2.413 6 c HA -0.227 4.343 4.570 -0.000 0.000 0.277 6 c C 2.775 176.927 174.090 0.102 0.000 1.228 6 c CA 1.652 58.061 56.329 0.133 0.000 1.731 6 c CB -1.090 41.474 42.510 0.090 0.000 2.042 6 c HN 0.502 nan 8.230 nan 0.000 0.468 7 Q N -0.096 119.761 119.800 0.096 0.000 2.226 7 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 7 Q C 2.195 178.238 176.000 0.072 0.000 0.975 7 Q CA 1.389 57.231 55.803 0.065 0.000 0.866 7 Q CB -0.197 28.569 28.738 0.045 0.000 0.915 7 Q HN 0.697 nan 8.270 nan 0.000 0.440 8 L N -0.059 121.229 121.223 0.109 0.000 2.072 8 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 8 L C 2.549 179.454 176.870 0.057 0.000 1.079 8 L CA 1.042 55.934 54.840 0.088 0.000 0.752 8 L CB -0.254 41.877 42.059 0.119 0.000 0.906 8 L HN 0.141 nan 8.230 nan 0.000 0.436 9 R N -0.891 119.648 120.500 0.065 0.000 2.066 9 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 9 R C 2.368 178.687 176.300 0.032 0.000 1.131 9 R CA 1.651 57.775 56.100 0.039 0.000 0.955 9 R CB -0.553 29.774 30.300 0.045 0.000 0.851 9 R HN 0.396 nan 8.270 nan 0.000 0.432 10 c N 0.716 119.339 118.600 0.038 0.000 2.419 10 c HA -0.063 4.507 4.570 -0.000 0.000 0.283 10 c C 2.460 176.564 174.090 0.023 0.000 1.373 10 c CA 0.488 56.834 56.329 0.028 0.000 1.781 10 c CB -0.661 41.866 42.510 0.029 0.000 1.886 10 c HN 0.471 nan 8.230 nan 0.000 0.520 11 K N 1.051 121.467 120.400 0.026 0.000 2.147 11 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 11 K C 1.975 178.584 176.600 0.015 0.000 1.049 11 K CA 1.430 57.729 56.287 0.020 0.000 0.936 11 K CB -0.101 32.413 32.500 0.023 0.000 0.722 11 K HN 0.386 nan 8.250 nan 0.000 0.446 12 S N 0.705 116.413 115.700 0.014 0.000 2.423 12 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 12 S C 1.236 175.840 174.600 0.008 0.000 1.014 12 S CA 0.690 58.895 58.200 0.008 0.000 0.965 12 S CB 0.002 63.206 63.200 0.006 0.000 0.785 12 S HN 0.192 nan 8.310 nan 0.000 0.495 13 L N 0.622 121.851 121.223 0.010 0.000 2.592 13 L HA 0.318 4.658 4.340 -0.000 0.000 0.227 13 L C 1.605 178.480 176.870 0.008 0.000 1.127 13 L CA 0.510 55.356 54.840 0.009 0.000 0.884 13 L CB -0.924 41.141 42.059 0.010 0.000 1.065 13 L HN 0.394 nan 8.230 nan 0.000 0.457 14 G N -0.493 108.312 108.800 0.009 0.000 2.153 14 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 14 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 14 G C 0.273 175.178 174.900 0.008 0.000 0.994 14 G CA 0.688 45.793 45.100 0.008 0.000 0.698 14 G HN 0.312 nan 8.290 nan 0.000 0.521 15 L N -0.852 120.377 121.223 0.010 0.000 2.271 15 L HA 0.749 5.089 4.340 -0.000 0.000 0.265 15 L C 0.839 177.717 176.870 0.013 0.000 1.013 15 L CA -1.526 53.320 54.840 0.010 0.000 0.820 15 L CB 1.327 43.392 42.059 0.011 0.000 1.352 15 L HN 0.000 nan 8.230 nan 0.000 0.443 16 L N 0.286 121.516 121.223 0.011 0.000 2.334 16 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 16 L C 0.419 177.299 176.870 0.015 0.000 1.075 16 L CA -0.586 54.261 54.840 0.012 0.000 0.804 16 L CB 0.856 42.919 42.059 0.008 0.000 1.174 16 L HN 0.591 nan 8.230 nan 0.000 0.438 17 G N 1.708 110.520 108.800 0.019 0.000 2.348 17 G HA2 0.633 4.593 3.960 -0.000 0.000 0.312 17 G HA3 0.633 4.593 3.960 -0.000 0.000 0.312 17 G C -0.925 173.986 174.900 0.018 0.000 1.126 17 G CA -0.443 44.672 45.100 0.025 0.000 0.865 17 G HN 0.661 nan 8.290 nan 0.000 0.474 18 R N 1.191 121.702 120.500 0.019 0.000 2.668 18 R HA 0.441 4.781 4.340 -0.000 0.000 0.272 18 R C -0.850 175.460 176.300 0.017 0.000 1.019 18 R CA -0.628 55.480 56.100 0.013 0.000 0.894 18 R CB 1.536 31.841 30.300 0.008 0.000 1.228 18 R HN 0.587 nan 8.270 nan 0.000 0.460 19 C N 2.294 121.603 119.300 0.014 0.000 2.604 19 C HA 0.764 5.224 4.460 -0.000 0.000 0.396 19 C C 0.601 175.598 174.990 0.012 0.000 1.282 19 C CA 0.013 59.041 59.018 0.016 0.000 2.292 19 C CB 0.563 28.311 27.740 0.014 0.000 2.633 19 C HN 0.813 nan 8.230 nan 0.000 0.620 25 A N 4.482 127.316 122.820 0.024 0.000 2.374 25 A HA 0.860 5.180 4.320 -0.000 0.000 0.305 25 A C -0.113 177.482 177.584 0.019 0.000 1.053 25 A CA -0.340 51.709 52.037 0.019 0.000 0.726 25 A CB 0.879 19.888 19.000 0.015 0.000 1.229 25 A HN 1.242 nan 8.150 nan 0.000 0.431 26 c N 0.000 118.610 118.600 0.017 0.000 0.000 26 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 26 c CA 0.000 56.339 56.329 0.016 0.000 0.000 26 c CB 0.000 42.520 42.510 0.016 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000