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 3brr_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.788 175.800 -0.021 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 1 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2 V N -0.133 119.874 119.914 0.154 0.000 3.105 2 V HA 0.725 4.832 4.120 -0.022 0.000 0.311 2 V C -1.664 174.457 176.094 0.044 0.000 1.287 2 V CA -0.986 61.356 62.300 0.070 0.000 1.066 2 V CB 2.611 34.453 31.823 0.032 0.000 1.105 2 V HN 0.804 nan 8.190 nan 0.000 0.462 3 N N 2.183 120.887 118.700 0.007 0.000 2.476 3 N HA 0.448 5.175 4.740 -0.022 0.000 0.257 3 N C -1.031 174.450 175.510 -0.047 0.000 0.970 3 N CA -0.503 52.530 53.050 -0.027 0.000 0.938 3 N CB 1.590 40.050 38.487 -0.045 0.000 1.144 3 N HN 0.866 nan 8.380 nan 0.000 0.500 4 Q N 0.282 120.054 119.800 -0.047 0.000 2.378 4 Q HA 0.413 4.740 4.340 -0.022 0.000 0.276 4 Q C -0.963 174.995 176.000 -0.070 0.000 1.083 4 Q CA -0.854 54.927 55.803 -0.036 0.000 0.856 4 Q CB 1.299 30.037 28.738 -0.001 0.000 1.383 4 Q HN 0.508 nan 8.270 nan 0.000 0.458 5 H N 0.050 119.109 119.070 -0.019 0.000 2.819 5 H HA 0.318 4.858 4.556 -0.026 0.000 0.303 5 H C -0.993 174.323 175.328 -0.020 0.000 1.058 5 H CA 0.104 56.142 56.048 -0.016 0.000 1.471 5 H CB 0.385 30.137 29.762 -0.016 0.000 1.480 5 H HN 0.260 nan 8.280 nan 0.000 0.517 6 L N 4.651 125.938 121.223 0.107 0.000 2.325 6 L HA 0.443 4.770 4.340 -0.022 0.000 0.281 6 L C -0.851 176.095 176.870 0.126 0.000 1.004 6 L CA -0.515 54.380 54.840 0.091 0.000 0.823 6 L CB 1.273 43.361 42.059 0.048 0.000 1.236 6 L HN 0.638 nan 8.230 nan 0.000 0.415 7 C N 2.040 121.432 119.300 0.153 0.000 2.797 7 C HA 0.858 5.304 4.460 -0.022 0.000 0.306 7 C C 1.077 176.161 174.990 0.157 0.000 1.207 7 C CA -0.002 59.106 59.018 0.149 0.000 1.507 7 C CB 1.078 28.893 27.740 0.125 0.000 2.028 7 C HN 1.111 nan 8.230 nan 0.000 0.475 8 G N 2.718 111.585 108.800 0.111 0.000 2.611 8 G HA2 -0.333 3.614 3.960 -0.022 0.000 0.301 8 G HA3 -0.333 3.614 3.960 -0.022 0.000 0.301 8 G C 1.320 176.180 174.900 -0.066 0.000 1.233 8 G CA 1.249 46.375 45.100 0.043 0.000 0.993 8 G HN 1.678 nan 8.290 nan 0.000 0.553 9 S N -0.650 114.946 115.700 -0.172 0.000 2.419 9 S HA -0.159 4.298 4.470 -0.022 0.000 0.233 9 S C 1.801 176.245 174.600 -0.260 0.000 1.016 9 S CA 2.026 60.069 58.200 -0.261 0.000 0.974 9 S CB -0.559 62.467 63.200 -0.290 0.000 0.786 9 S HN 0.735 nan 8.310 nan 0.000 0.492 10 H N 0.755 119.792 119.070 -0.056 0.000 2.421 10 H HA 0.040 4.580 4.556 -0.027 0.000 0.298 10 H C 2.121 177.411 175.328 -0.064 0.000 1.087 10 H CA 1.458 57.479 56.048 -0.045 0.000 1.330 10 H CB -0.422 29.331 29.762 -0.016 0.000 1.388 10 H HN 0.379 nan 8.280 nan 0.000 0.526 11 L N 0.513 121.755 121.223 0.031 0.000 2.044 11 L HA -0.076 4.250 4.340 -0.022 0.000 0.205 11 L C 2.438 179.217 176.870 -0.151 0.000 1.075 11 L CA 1.045 55.873 54.840 -0.020 0.000 0.747 11 L CB -0.803 41.291 42.059 0.058 0.000 0.903 11 L HN -0.069 nan 8.230 nan 0.000 0.435 12 V N 0.055 119.816 119.914 -0.255 0.000 2.392 12 V HA -0.300 3.806 4.120 -0.022 0.000 0.249 12 V C 2.484 178.454 176.094 -0.205 0.000 1.059 12 V CA 2.052 64.159 62.300 -0.320 0.000 1.051 12 V CB -0.593 31.018 31.823 -0.353 0.000 0.658 12 V HN 0.533 nan 8.190 nan 0.000 0.455 13 E N 0.058 120.189 120.200 -0.115 0.000 2.150 13 E HA -0.120 4.217 4.350 -0.022 0.000 0.193 13 E C 2.270 178.867 176.600 -0.004 0.000 0.985 13 E CA 1.121 57.508 56.400 -0.022 0.000 0.814 13 E CB -0.297 29.396 29.700 -0.013 0.000 0.752 13 E HN 0.625 nan 8.360 nan 0.000 0.466 14 A N 1.125 123.904 122.820 -0.068 0.000 1.929 14 A HA -0.104 4.203 4.320 -0.022 0.000 0.216 14 A C 2.160 179.628 177.584 -0.194 0.000 1.176 14 A CA 0.785 52.768 52.037 -0.090 0.000 0.628 14 A CB -0.502 18.453 19.000 -0.076 0.000 0.816 14 A HN 0.118 nan 8.150 nan 0.000 0.444 15 L N -1.940 119.065 121.223 -0.363 0.000 2.042 15 L HA -0.219 4.107 4.340 -0.022 0.000 0.210 15 L C 2.590 179.136 176.870 -0.540 0.000 1.076 15 L CA 1.916 56.359 54.840 -0.661 0.000 0.749 15 L CB -0.691 40.547 42.059 -1.368 0.000 0.893 15 L HN 0.617 nan 8.230 nan 0.000 0.432 16 Y N 0.488 120.529 120.300 -0.432 0.000 2.145 16 Y HA -0.306 4.241 4.550 -0.006 0.000 0.286 16 Y C 2.395 178.285 175.900 -0.017 0.000 1.145 16 Y CA 1.699 59.799 58.100 0.000 0.000 1.148 16 Y CB -0.176 38.344 38.460 0.101 0.000 0.981 16 Y HN 0.033 nan 8.280 nan 0.000 0.507 17 L N -0.556 120.617 121.223 -0.084 0.000 2.017 17 L HA -0.162 4.165 4.340 -0.022 0.000 0.208 17 L C 2.265 179.022 176.870 -0.189 0.000 1.073 17 L CA 1.724 56.485 54.840 -0.132 0.000 0.745 17 L CB -0.864 41.180 42.059 -0.025 0.000 0.894 17 L HN 0.185 nan 8.230 nan 0.000 0.432 18 V N -1.458 118.343 119.914 -0.187 0.000 2.379 18 V HA -0.288 3.819 4.120 -0.022 0.000 0.245 18 V C 2.351 178.348 176.094 -0.162 0.000 1.044 18 V CA 1.852 64.037 62.300 -0.191 0.000 1.036 18 V CB -0.305 31.397 31.823 -0.201 0.000 0.664 18 V HN 0.649 nan 8.190 nan 0.000 0.453 19 C N -1.114 118.101 119.300 -0.142 0.000 2.518 19 C HA 0.476 4.923 4.460 -0.022 0.000 0.283 19 C C 2.179 177.124 174.990 -0.075 0.000 1.351 19 C CA -0.097 58.889 59.018 -0.054 0.000 1.745 19 C CB -0.767 27.023 27.740 0.083 0.000 2.107 19 C HN 0.742 nan 8.230 nan 0.000 0.502 20 G N 2.400 111.085 108.800 -0.191 0.000 2.690 20 G HA2 -0.481 3.465 3.960 -0.022 0.000 0.334 20 G HA3 -0.481 3.465 3.960 -0.022 0.000 0.334 20 G C 0.905 175.744 174.900 -0.102 0.000 1.250 20 G CA 1.646 46.566 45.100 -0.300 0.000 0.994 20 G HN 0.654 nan 8.290 nan 0.000 0.549 21 E N 1.023 121.179 120.200 -0.074 0.000 2.265 21 E HA -0.058 4.279 4.350 -0.022 0.000 0.196 21 E C 2.320 178.919 176.600 -0.002 0.000 0.996 21 E CA 1.823 58.209 56.400 -0.022 0.000 0.832 21 E CB -0.274 29.414 29.700 -0.019 0.000 0.756 21 E HN 0.706 nan 8.360 nan 0.000 0.491 22 R N 0.497 120.999 120.500 0.003 0.000 2.115 22 R HA 0.143 4.470 4.340 -0.022 0.000 0.230 22 R C 1.004 177.332 176.300 0.046 0.000 1.111 22 R CA 0.643 56.758 56.100 0.025 0.000 0.976 22 R CB -0.466 29.851 30.300 0.028 0.000 0.870 22 R HN 0.307 nan 8.270 nan 0.000 0.445 23 G N 0.559 109.397 108.800 0.064 0.000 2.756 23 G HA2 -0.150 3.796 3.960 -0.022 0.000 0.678 23 G HA3 -0.150 3.796 3.960 -0.022 0.000 0.678 23 G C -0.529 174.473 174.900 0.169 0.000 1.349 23 G CA -0.306 44.816 45.100 0.038 0.000 0.847 23 G HN 0.318 nan 8.290 nan 0.000 0.548 24 F N -2.109 117.880 119.950 0.066 0.000 2.741 24 F HA 0.841 5.352 4.527 -0.028 0.000 0.313 24 F C -0.702 175.180 175.800 0.137 0.000 1.153 24 F CA -1.929 56.094 58.000 0.039 0.000 0.931 24 F CB 0.840 39.806 39.000 -0.056 0.000 1.335 24 F HN 1.249 nan 8.300 nan 0.000 0.460 25 F N 0.709 120.885 119.950 0.376 0.000 2.546 25 F HA 0.728 5.244 4.527 -0.018 0.000 0.320 25 F C -1.671 174.409 175.800 0.468 0.000 1.076 25 F CA -1.702 56.462 58.000 0.273 0.000 0.928 25 F CB 1.666 40.740 39.000 0.124 0.000 1.189 25 F HN 0.693 nan 8.300 nan 0.000 0.465 26 Y N 2.861 123.362 120.300 0.335 0.000 2.787 26 Y HA 0.464 5.011 4.550 -0.004 0.000 0.352 26 Y C -0.779 175.249 175.900 0.212 0.000 1.027 26 Y CA -0.849 57.382 58.100 0.218 0.000 1.219 26 Y CB 0.583 39.208 38.460 0.275 0.000 1.110 26 Y HN 0.863 nan 8.280 nan 0.000 0.614 27 T N 3.472 117.991 114.554 -0.058 0.000 2.749 27 T HA 0.726 5.063 4.350 -0.022 0.000 0.287 27 T C -2.673 171.865 174.700 -0.271 0.000 0.970 27 T CA -1.696 60.340 62.100 -0.107 0.000 0.980 27 T CB 1.487 70.419 68.868 0.108 0.000 0.924 27 T HN 0.389 nan 8.240 nan 0.000 0.456 28 P HA 0.591 nan 4.420 nan 0.000 0.290 28 P C -0.561 176.684 177.300 -0.092 0.000 1.283 28 P CA -0.996 61.966 63.100 -0.229 0.000 0.869 28 P CB 0.873 32.439 31.700 -0.223 0.000 1.100 29 K N 0.820 121.187 120.400 -0.055 0.000 2.258 29 K HA 0.529 4.836 4.320 -0.022 0.000 0.264 29 K C 0.482 177.073 176.600 -0.015 0.000 1.007 29 K CA -0.190 56.083 56.287 -0.024 0.000 0.941 29 K CB -0.085 32.408 32.500 -0.011 0.000 0.966 29 K HN 0.564 nan 8.250 nan 0.000 0.480 30 A N 0.000 122.815 122.820 -0.008 0.000 2.254 30 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 30 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 30 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486