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 2aiy_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.543 4.527 0.026 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N -0.736 119.169 119.914 -0.014 0.000 0.691 2 V HA -0.450 3.652 4.120 -0.030 0.000 0.092 2 V C -1.423 174.826 176.094 0.258 0.000 0.770 2 V CA 0.669 63.017 62.300 0.080 0.000 3.097 2 V CB -0.370 31.503 31.823 0.082 0.000 0.182 2 V HN -0.103 7.871 8.190 -0.359 0.000 0.068 3 N N -1.772 117.051 118.700 0.205 0.000 3.364 3 N HA 0.027 4.894 4.740 0.212 0.000 0.294 3 N C 0.280 175.899 175.510 0.183 0.000 1.562 3 N CA -0.579 52.591 53.050 0.200 0.000 0.862 3 N CB 0.754 39.346 38.487 0.176 0.000 1.691 3 N HN -0.175 8.311 8.380 0.177 0.000 0.572 4 Q N 0.607 120.507 119.800 0.166 0.000 2.197 4 Q HA -0.332 4.101 4.340 0.154 0.000 0.207 4 Q C 1.190 177.306 176.000 0.193 0.000 0.984 4 Q CA 3.662 59.564 55.803 0.165 0.000 0.869 4 Q CB -0.188 28.634 28.738 0.139 0.000 0.906 4 Q HN 0.544 8.903 8.270 0.149 0.000 0.426 5 H N -2.375 116.753 119.070 0.096 0.000 2.518 5 H HA -0.191 4.421 4.556 0.092 0.000 0.292 5 H C 0.796 176.174 175.328 0.085 0.000 1.068 5 H CA 2.650 58.749 56.048 0.086 0.000 1.275 5 H CB -0.129 29.671 29.762 0.063 0.000 1.375 5 H HN 0.104 8.525 8.280 0.281 0.028 0.563 6 L N -4.681 116.603 121.223 0.102 0.000 2.902 6 L HA 0.188 4.506 4.340 -0.038 0.000 0.254 6 L C -0.183 176.761 176.870 0.123 0.000 1.115 6 L CA 0.101 54.978 54.840 0.061 0.000 0.947 6 L CB 1.711 43.835 42.059 0.108 0.000 1.369 6 L HN -0.219 7.931 8.230 0.166 0.179 0.538 7 C N 0.039 119.431 119.300 0.153 0.000 2.467 7 C HA -0.112 4.494 4.460 0.243 0.000 0.279 7 C C 2.453 177.536 174.990 0.154 0.000 1.347 7 C CA 1.191 60.318 59.018 0.183 0.000 1.748 7 C CB -0.377 27.456 27.740 0.155 0.000 1.977 7 C HN -0.217 8.007 8.230 0.151 0.096 0.501 8 G N 0.893 109.775 108.800 0.137 0.000 2.484 8 G HA2 -0.306 3.761 3.960 0.179 0.000 0.218 8 G HA3 -0.306 3.863 3.960 0.349 0.000 0.218 8 G C 0.321 175.166 174.900 -0.091 0.000 1.130 8 G CA 2.162 47.355 45.100 0.156 0.000 0.784 8 G HN 0.262 8.638 8.290 0.144 0.000 0.543 9 S N -0.595 115.001 115.700 -0.174 0.000 2.474 9 S HA -0.242 4.028 4.470 -0.333 0.000 0.235 9 S C 1.073 175.354 174.600 -0.531 0.000 0.997 9 S CA 2.398 60.366 58.200 -0.387 0.000 0.949 9 S CB -0.319 62.609 63.200 -0.454 0.000 0.766 9 S HN 0.188 8.405 8.310 -0.098 0.034 0.517 10 H N -1.301 117.747 119.070 -0.037 0.000 2.729 10 H HA 0.271 4.986 4.556 -0.013 -0.166 0.263 10 H C 1.008 176.319 175.328 -0.029 0.000 0.961 10 H CA 0.984 57.020 56.048 -0.019 0.000 1.217 10 H CB 1.201 30.962 29.762 -0.001 0.000 1.447 10 H HN -0.693 7.463 8.280 -0.108 0.059 0.496 11 L N -0.766 120.475 121.223 0.031 0.000 2.093 11 L HA -0.229 4.130 4.340 0.032 0.000 0.208 11 L C 1.907 178.735 176.870 -0.070 0.000 1.085 11 L CA 3.129 57.974 54.840 0.009 0.000 0.755 11 L CB -0.276 41.823 42.059 0.067 0.000 0.904 11 L HN -0.698 7.417 8.230 0.011 0.121 0.435 12 V N -4.195 115.622 119.914 -0.162 0.000 2.515 12 V HA -0.378 3.662 4.120 -0.133 0.000 0.250 12 V C 1.333 177.468 176.094 0.069 0.000 1.058 12 V CA 3.324 65.560 62.300 -0.108 0.000 1.064 12 V CB -1.471 30.245 31.823 -0.178 0.000 0.675 12 V HN -0.381 7.657 8.190 -0.236 0.011 0.461 13 E N 1.095 121.348 120.200 0.088 0.000 2.085 13 E HA -0.403 4.285 4.350 0.564 0.000 0.194 13 E C 1.826 178.433 176.600 0.012 0.000 0.994 13 E CA 3.155 59.688 56.400 0.221 0.000 0.801 13 E CB -0.660 29.128 29.700 0.146 0.000 0.743 13 E HN 0.034 8.281 8.360 0.006 0.116 0.453 14 A N -1.934 120.849 122.820 -0.063 0.000 1.975 14 A HA -0.081 4.128 4.320 -0.185 0.000 0.215 14 A C 1.792 179.230 177.584 -0.243 0.000 1.170 14 A CA 2.274 54.221 52.037 -0.151 0.000 0.656 14 A CB -0.327 18.617 19.000 -0.093 0.000 0.821 14 A HN -0.701 7.425 8.150 -0.027 0.007 0.449 15 L N -0.678 120.372 121.223 -0.288 0.000 1.970 15 L HA -0.447 3.654 4.340 -0.399 0.000 0.212 15 L C 1.969 178.433 176.870 -0.677 0.000 1.071 15 L CA 3.439 57.951 54.840 -0.547 0.000 0.751 15 L CB 0.171 41.727 42.059 -0.838 0.000 0.889 15 L HN -0.291 7.731 8.230 -0.207 0.084 0.432 16 Y N -4.699 115.131 120.300 -0.783 0.000 2.561 16 Y HA -0.170 4.102 4.550 -0.463 0.000 0.291 16 Y C 1.340 177.128 175.900 -0.187 0.000 1.141 16 Y CA 0.548 58.405 58.100 -0.405 0.000 1.303 16 Y CB -0.988 37.483 38.460 0.018 0.000 1.015 16 Y HN -0.025 8.115 8.280 -0.234 0.000 0.547 17 L N 0.097 120.900 121.223 -0.700 0.000 2.141 17 L HA -0.243 3.690 4.340 -0.677 0.000 0.209 17 L C 1.146 177.834 176.870 -0.303 0.000 1.094 17 L CA 2.848 57.345 54.840 -0.571 0.000 0.763 17 L CB -0.441 41.344 42.059 -0.457 0.000 0.908 17 L HN -0.621 7.089 8.230 -0.600 0.160 0.437 18 V N -2.079 117.680 119.914 -0.258 0.000 2.307 18 V HA -0.373 3.659 4.120 -0.146 0.000 0.245 18 V C 2.314 178.329 176.094 -0.133 0.000 1.045 18 V CA 2.693 64.889 62.300 -0.173 0.000 1.024 18 V CB -0.838 30.884 31.823 -0.167 0.000 0.651 18 V HN -0.547 7.348 8.190 -0.305 0.112 0.449 19 C N -2.883 116.336 119.300 -0.134 0.000 2.446 19 C HA -0.249 4.182 4.460 -0.049 0.000 0.277 19 C C 1.728 176.699 174.990 -0.031 0.000 1.275 19 C CA 3.055 62.039 59.018 -0.057 0.000 1.727 19 C CB -0.949 26.789 27.740 -0.003 0.000 2.010 19 C HN -0.572 7.544 8.230 -0.191 0.000 0.486 20 G N 0.493 109.262 108.800 -0.052 0.000 4.430 20 G HA2 -0.477 3.439 3.960 -0.074 0.000 0.332 20 G HA3 -0.477 3.457 3.960 -0.043 0.000 0.332 20 G C 0.603 175.524 174.900 0.035 0.000 1.338 20 G CA 1.900 46.979 45.100 -0.034 0.000 1.024 20 G HN 0.457 8.569 8.290 -0.101 0.118 0.750 21 E N 3.374 123.590 120.200 0.028 0.000 2.478 21 E HA 0.092 4.474 4.350 0.052 0.000 0.194 21 E C 0.379 177.014 176.600 0.057 0.000 1.045 21 E CA -0.112 56.313 56.400 0.042 0.000 0.868 21 E CB 0.062 29.777 29.700 0.025 0.000 0.885 21 E HN -0.032 8.318 8.360 0.009 0.016 0.505 22 R N -0.995 119.543 120.500 0.063 0.000 2.700 22 R HA 0.243 4.625 4.340 0.069 0.000 0.253 22 R C 0.164 176.547 176.300 0.137 0.000 1.091 22 R CA -0.862 55.284 56.100 0.077 0.000 1.104 22 R CB 1.252 31.583 30.300 0.053 0.000 1.202 22 R HN -0.682 7.425 8.270 0.050 0.193 0.532 23 G N -1.729 107.160 108.800 0.147 0.000 2.990 23 G HA2 0.367 4.529 3.960 0.336 0.000 0.208 23 G HA3 0.367 4.408 3.960 0.135 0.000 0.208 23 G C -1.776 173.318 174.900 0.324 0.000 1.334 23 G CA -0.822 44.417 45.100 0.231 0.000 1.024 23 G HN 0.027 8.381 8.290 0.107 0.000 0.574 24 F N -2.696 117.219 119.950 -0.059 0.000 2.769 24 F HA 0.269 4.571 4.527 -0.375 0.000 0.313 24 F C -1.799 173.940 175.800 -0.103 0.000 1.146 24 F CA -0.772 57.099 58.000 -0.214 0.000 0.934 24 F CB 0.733 39.613 39.000 -0.201 0.000 1.283 24 F HN -0.258 8.031 8.300 -0.019 0.000 0.443 25 F N 0.858 120.832 119.950 0.039 0.000 2.404 25 F HA 0.361 4.769 4.527 -0.198 0.000 0.354 25 F C -1.444 174.400 175.800 0.073 0.000 1.122 25 F CA -1.742 56.224 58.000 -0.055 0.000 1.080 25 F CB 0.609 39.608 39.000 -0.001 0.000 1.131 25 F HN -0.229 7.389 8.300 -1.136 0.000 0.471 26 Y N 6.511 126.816 120.300 0.008 0.000 2.328 26 Y HA 0.191 4.866 4.550 0.209 0.000 0.336 26 Y C -1.150 174.799 175.900 0.083 0.000 0.960 26 Y CA -0.743 57.410 58.100 0.089 0.000 1.134 26 Y CB 1.329 39.806 38.460 0.028 0.000 1.166 26 Y HN 0.319 8.637 8.280 0.063 0.000 0.464 27 T N 7.592 121.877 114.554 -0.447 0.000 2.991 27 T HA 0.383 4.558 4.350 -0.293 0.000 0.347 27 T C -1.684 172.693 174.700 -0.539 0.000 1.122 27 T CA -3.779 58.096 62.100 -0.376 0.000 1.062 27 T CB -0.096 68.690 68.868 -0.136 0.000 1.043 27 T HN 0.238 8.252 8.240 -0.376 0.000 0.491 28 P HA 0.116 4.329 4.420 -0.347 0.000 0.238 28 P C -1.417 175.820 177.300 -0.104 0.000 1.714 28 P CA -0.123 62.787 63.100 -0.316 0.000 0.908 28 P CB -1.224 30.421 31.700 -0.092 0.000 1.893 29 K N -2.329 118.004 120.400 -0.112 0.000 2.424 29 K HA 0.119 4.425 4.320 -0.023 0.000 0.198 29 K C -0.506 176.076 176.600 -0.029 0.000 1.190 29 K CA 0.222 56.480 56.287 -0.049 0.000 0.935 29 K CB 2.391 34.859 32.500 -0.052 0.000 1.087 29 K HN 0.417 8.453 8.250 -0.169 0.112 0.524 30 T N 0.000 114.530 114.554 -0.039 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 30 T HN 0.000 8.196 8.240 -0.074 0.000 0.658