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 1aiy_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 4.539 4.527 0.020 0.000 0.279 1 F C 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.022 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 V N 0.890 120.973 119.914 0.281 0.000 2.843 2 V HA 0.022 4.244 4.120 0.170 0.000 0.305 2 V C -0.602 175.575 176.094 0.138 0.000 1.065 2 V CA 0.568 62.973 62.300 0.174 0.000 1.116 2 V CB 0.210 32.114 31.823 0.135 0.000 0.968 2 V HN -0.071 8.317 8.190 0.329 0.000 0.487 3 N N 3.207 121.988 118.700 0.134 0.000 2.476 3 N HA -0.144 4.662 4.740 0.109 0.000 0.324 3 N C 0.838 176.416 175.510 0.113 0.000 1.114 3 N CA 1.376 54.491 53.050 0.109 0.000 1.978 3 N CB 0.191 38.724 38.487 0.077 0.000 2.208 3 N HN -0.171 8.303 8.380 0.156 0.000 1.160 4 Q N 0.674 120.548 119.800 0.124 0.000 2.212 4 Q HA -0.170 4.230 4.340 0.099 0.000 0.199 4 Q C 0.932 177.018 176.000 0.143 0.000 0.950 4 Q CA 3.201 59.076 55.803 0.121 0.000 0.863 4 Q CB 0.277 29.083 28.738 0.115 0.000 0.944 4 Q HN 0.233 8.580 8.270 0.129 0.000 0.465 5 H N -1.194 117.926 119.070 0.082 0.000 2.462 5 H HA -0.189 4.420 4.556 0.088 0.000 0.292 5 H C 0.748 176.115 175.328 0.066 0.000 1.049 5 H CA 2.831 58.925 56.048 0.077 0.000 1.334 5 H CB -0.241 29.560 29.762 0.065 0.000 1.404 5 H HN 0.257 8.692 8.280 0.258 0.000 0.544 6 L N -3.829 117.471 121.223 0.128 0.000 2.463 6 L HA 0.115 4.462 4.340 0.012 0.000 0.219 6 L C 0.946 177.889 176.870 0.122 0.000 1.088 6 L CA 0.584 55.480 54.840 0.093 0.000 0.849 6 L CB 0.142 42.294 42.059 0.156 0.000 1.012 6 L HN -0.596 7.616 8.230 0.174 0.123 0.468 7 C N -0.154 119.212 119.300 0.110 0.000 2.464 7 C HA -0.171 4.378 4.460 0.149 0.000 0.278 7 C C 1.800 176.826 174.990 0.060 0.000 1.375 7 C CA 2.044 61.125 59.018 0.105 0.000 1.761 7 C CB -1.371 26.417 27.740 0.080 0.000 1.944 7 C HN -0.028 8.074 8.230 0.105 0.191 0.509 8 G N -1.776 107.037 108.800 0.023 0.000 2.777 8 G HA2 -0.071 3.881 3.960 -0.015 0.000 0.211 8 G HA3 -0.071 3.933 3.960 0.073 0.000 0.211 8 G C 0.529 175.331 174.900 -0.163 0.000 1.149 8 G CA 1.398 46.486 45.100 -0.020 0.000 0.785 8 G HN -0.274 8.006 8.290 0.024 0.024 0.536 9 S N -0.786 114.822 115.700 -0.152 0.000 2.503 9 S HA -0.049 4.292 4.470 -0.214 0.000 0.217 9 S C 1.370 175.832 174.600 -0.230 0.000 0.999 9 S CA 0.859 58.928 58.200 -0.218 0.000 0.914 9 S CB 0.007 63.053 63.200 -0.256 0.000 0.782 9 S HN -0.386 7.695 8.310 -0.103 0.167 0.520 10 H N 1.655 120.673 119.070 -0.088 0.000 2.544 10 H HA 0.059 4.577 4.556 -0.063 0.000 0.269 10 H C 1.539 176.801 175.328 -0.110 0.000 0.970 10 H CA 2.397 58.399 56.048 -0.076 0.000 1.219 10 H CB 0.505 30.234 29.762 -0.054 0.000 1.421 10 H HN -0.607 7.647 8.280 0.012 0.033 0.555 11 L N -2.870 118.328 121.223 -0.042 0.000 2.416 11 L HA -0.032 4.249 4.340 -0.099 0.000 0.216 11 L C 0.798 177.547 176.870 -0.201 0.000 1.098 11 L CA 1.157 55.925 54.840 -0.121 0.000 0.840 11 L CB 0.181 42.163 42.059 -0.129 0.000 0.981 11 L HN -0.744 7.410 8.230 -0.063 0.038 0.462 12 V N -3.081 116.710 119.914 -0.205 0.000 2.343 12 V HA -0.323 3.708 4.120 -0.147 0.000 0.247 12 V C 1.522 177.575 176.094 -0.068 0.000 1.051 12 V CA 2.803 65.024 62.300 -0.131 0.000 1.036 12 V CB 0.232 32.007 31.823 -0.081 0.000 0.654 12 V HN -0.687 7.380 8.190 -0.205 0.000 0.451 13 E N -0.843 119.321 120.200 -0.060 0.000 2.150 13 E HA -0.281 4.211 4.350 0.238 0.000 0.193 13 E C 1.274 177.621 176.600 -0.422 0.000 0.985 13 E CA 3.001 59.359 56.400 -0.069 0.000 0.814 13 E CB -0.358 29.333 29.700 -0.014 0.000 0.752 13 E HN -0.489 7.827 8.360 -0.073 0.000 0.466 14 A N -3.096 119.532 122.820 -0.320 0.000 2.370 14 A HA 0.036 4.118 4.320 -0.396 0.000 0.238 14 A C -0.307 177.016 177.584 -0.434 0.000 1.289 14 A CA 0.734 52.560 52.037 -0.351 0.000 0.885 14 A CB -0.619 18.259 19.000 -0.205 0.000 0.961 14 A HN -0.284 7.627 8.150 -0.216 0.109 0.499 15 L N -1.410 119.463 121.223 -0.582 0.000 2.453 15 L HA -0.069 3.946 4.340 -0.541 0.000 0.190 15 L C 0.632 176.948 176.870 -0.924 0.000 1.093 15 L CA 1.732 56.130 54.840 -0.737 0.000 0.834 15 L CB 1.257 42.775 42.059 -0.902 0.000 1.090 15 L HN -0.457 7.212 8.230 -0.587 0.208 0.489 16 Y N -2.672 117.084 120.300 -0.907 0.000 2.352 16 Y HA -0.264 3.921 4.550 -0.609 0.000 0.292 16 Y C 1.455 177.207 175.900 -0.246 0.000 1.136 16 Y CA 1.702 59.480 58.100 -0.537 0.000 1.227 16 Y CB -0.872 37.493 38.460 -0.158 0.000 0.991 16 Y HN -0.621 7.181 8.280 -0.796 0.000 0.545 17 L N -1.228 119.319 121.223 -1.126 0.000 2.156 17 L HA -0.194 3.963 4.340 -0.305 0.000 0.208 17 L C 1.309 177.993 176.870 -0.310 0.000 1.095 17 L CA 2.378 56.845 54.840 -0.622 0.000 0.770 17 L CB -0.569 41.068 42.059 -0.703 0.000 0.914 17 L HN -0.431 6.787 8.230 -1.646 0.025 0.439 18 V N -0.911 118.802 119.914 -0.335 0.000 2.244 18 V HA -0.412 3.607 4.120 -0.169 0.000 0.244 18 V C 1.787 177.803 176.094 -0.128 0.000 1.042 18 V CA 3.182 65.359 62.300 -0.205 0.000 1.006 18 V CB -0.209 31.485 31.823 -0.215 0.000 0.641 18 V HN -0.814 6.976 8.190 -0.462 0.124 0.446 19 C N -2.442 116.784 119.300 -0.124 0.000 2.393 19 C HA -0.258 4.188 4.460 -0.022 0.000 0.276 19 C C 1.343 176.331 174.990 -0.002 0.000 1.215 19 C CA 2.009 61.007 59.018 -0.033 0.000 1.743 19 C CB -1.132 26.617 27.740 0.016 0.000 2.044 19 C HN -0.473 7.637 8.230 -0.199 0.000 0.464 20 G N -0.809 107.999 108.800 0.013 0.000 2.936 20 G HA2 -0.299 3.685 3.960 0.041 0.000 0.237 20 G HA3 -0.299 3.675 3.960 0.023 0.000 0.237 20 G C -0.692 174.254 174.900 0.076 0.000 1.403 20 G CA 0.315 45.438 45.100 0.039 0.000 1.011 20 G HN -0.239 8.054 8.290 0.004 0.000 0.568 21 E N 2.378 122.613 120.200 0.059 0.000 2.418 21 E HA -0.077 4.314 4.350 0.067 0.000 0.197 21 E C 0.619 177.265 176.600 0.077 0.000 1.026 21 E CA 0.417 56.854 56.400 0.063 0.000 0.862 21 E CB 0.279 30.006 29.700 0.045 0.000 0.799 21 E HN 0.262 8.649 8.360 0.044 0.000 0.518 22 R N -1.231 119.321 120.500 0.086 0.000 2.541 22 R HA 0.079 4.476 4.340 0.096 0.000 0.263 22 R C 0.009 176.410 176.300 0.169 0.000 1.112 22 R CA -0.310 55.855 56.100 0.108 0.000 1.170 22 R CB 1.259 31.617 30.300 0.097 0.000 1.167 22 R HN -0.525 7.725 8.270 0.075 0.065 0.582 23 G N -1.603 107.320 108.800 0.206 0.000 2.971 23 G HA2 0.352 4.566 3.960 0.423 0.000 0.235 23 G HA3 0.352 4.456 3.960 0.241 0.000 0.235 23 G C -1.824 173.370 174.900 0.490 0.000 1.351 23 G CA -0.669 44.632 45.100 0.336 0.000 1.039 23 G HN -0.136 8.255 8.290 0.169 0.000 0.563 24 F N -2.547 117.475 119.950 0.119 0.000 2.858 24 F HA 0.167 4.818 4.527 0.207 0.000 0.319 24 F C -2.122 173.793 175.800 0.193 0.000 1.166 24 F CA -1.034 57.045 58.000 0.132 0.000 0.899 24 F CB 0.699 39.704 39.000 0.009 0.000 1.332 24 F HN -0.298 8.136 8.300 0.224 0.000 0.461 25 F N -0.739 119.149 119.950 -0.104 0.000 2.561 25 F HA 0.355 4.659 4.527 -0.371 0.000 0.321 25 F C -1.875 173.931 175.800 0.011 0.000 1.065 25 F CA -1.531 56.355 58.000 -0.189 0.000 0.934 25 F CB 1.978 40.949 39.000 -0.049 0.000 1.215 25 F HN -0.320 7.959 8.300 -0.035 0.000 0.471 26 Y N 2.766 122.984 120.300 -0.136 0.000 2.315 26 Y HA 0.219 4.674 4.550 -0.159 0.000 0.324 26 Y C -1.573 174.360 175.900 0.055 0.000 1.062 26 Y CA -0.174 57.877 58.100 -0.082 0.000 1.159 26 Y CB 1.124 39.553 38.460 -0.052 0.000 1.145 26 Y HN 0.249 8.595 8.280 0.109 0.000 0.442 27 T N 9.092 123.430 114.554 -0.359 0.000 3.187 27 T HA 0.258 4.357 4.350 -0.419 0.000 0.328 27 T C -2.481 172.011 174.700 -0.347 0.000 0.951 27 T CA -2.057 59.848 62.100 -0.326 0.000 1.049 27 T CB 0.579 69.431 68.868 -0.028 0.000 1.015 27 T HN -0.034 8.093 8.240 -0.188 0.000 0.461 28 P HA 0.215 4.529 4.420 -0.177 0.000 0.273 28 P C -1.192 176.043 177.300 -0.108 0.000 1.428 28 P CA -0.419 62.533 63.100 -0.247 0.000 0.995 28 P CB 0.059 31.626 31.700 -0.222 0.000 1.286 29 K N 3.436 123.803 120.400 -0.055 0.000 2.625 29 K HA 0.223 4.532 4.320 -0.019 0.000 0.284 29 K C -1.340 175.258 176.600 -0.003 0.000 0.984 29 K CA -0.267 56.006 56.287 -0.025 0.000 0.865 29 K CB 1.971 34.454 32.500 -0.029 0.000 1.468 29 K HN 0.187 8.411 8.250 -0.043 0.000 0.407 30 T N 0.000 114.555 114.554 0.002 0.000 3.816 30 T HA 0.000 4.359 4.350 0.014 0.000 0.228 30 T CA 0.000 62.105 62.100 0.009 0.000 1.349 30 T CB 0.000 68.874 68.868 0.009 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.001 0.000 0.658