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_J 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 0.000 175.818 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.009 39.000 0.016 0.000 1.145 2 V N 0.828 120.910 119.914 0.281 0.000 2.843 2 V HA 0.019 4.240 4.120 0.169 0.000 0.305 2 V C -0.585 175.592 176.094 0.138 0.000 1.065 2 V CA 0.370 62.774 62.300 0.173 0.000 1.116 2 V CB 0.192 32.096 31.823 0.134 0.000 0.968 2 V HN -0.066 8.322 8.190 0.329 0.000 0.487 3 N N 3.138 121.918 118.700 0.134 0.000 2.476 3 N HA -0.148 4.658 4.740 0.110 0.000 0.324 3 N C 0.858 176.436 175.510 0.113 0.000 1.114 3 N CA 1.370 54.485 53.050 0.109 0.000 1.978 3 N CB 0.183 38.717 38.487 0.077 0.000 2.208 3 N HN -0.192 8.281 8.380 0.155 0.000 1.160 4 Q N 0.729 120.603 119.800 0.124 0.000 2.163 4 Q HA -0.189 4.211 4.340 0.099 0.000 0.198 4 Q C 0.946 177.032 176.000 0.143 0.000 0.954 4 Q CA 3.361 59.236 55.803 0.121 0.000 0.851 4 Q CB 0.246 29.053 28.738 0.115 0.000 0.928 4 Q HN 0.222 8.569 8.270 0.128 0.000 0.459 5 H N -1.375 117.742 119.070 0.080 0.000 2.457 5 H HA -0.191 4.416 4.556 0.085 0.000 0.294 5 H C 1.171 176.536 175.328 0.061 0.000 1.064 5 H CA 2.931 59.023 56.048 0.074 0.000 1.330 5 H CB -0.242 29.557 29.762 0.062 0.000 1.395 5 H HN 0.177 8.612 8.280 0.259 0.000 0.541 6 L N -3.671 117.625 121.223 0.121 0.000 2.416 6 L HA 0.081 4.416 4.340 -0.009 0.000 0.216 6 L C 1.064 178.000 176.870 0.109 0.000 1.098 6 L CA 0.485 55.372 54.840 0.079 0.000 0.840 6 L CB 0.561 42.708 42.059 0.147 0.000 0.981 6 L HN -0.469 7.842 8.230 0.175 0.024 0.462 7 C N -0.142 119.221 119.300 0.105 0.000 2.464 7 C HA -0.158 4.394 4.460 0.154 0.000 0.278 7 C C 1.767 176.791 174.990 0.057 0.000 1.375 7 C CA 1.946 61.026 59.018 0.105 0.000 1.761 7 C CB -1.371 26.417 27.740 0.081 0.000 1.944 7 C HN -0.048 8.050 8.230 0.102 0.194 0.509 8 G N -2.288 106.524 108.800 0.020 0.000 2.880 8 G HA2 0.001 3.954 3.960 -0.012 0.000 0.209 8 G HA3 0.001 4.005 3.960 0.073 0.000 0.209 8 G C 0.165 174.967 174.900 -0.164 0.000 1.157 8 G CA 1.155 46.244 45.100 -0.020 0.000 0.779 8 G HN -0.164 8.112 8.290 0.020 0.025 0.539 9 S N -1.006 114.597 115.700 -0.161 0.000 2.492 9 S HA -0.016 4.321 4.470 -0.222 0.000 0.218 9 S C 1.330 175.785 174.600 -0.243 0.000 1.016 9 S CA 1.144 59.205 58.200 -0.231 0.000 0.916 9 S CB 0.330 63.364 63.200 -0.277 0.000 0.791 9 S HN -0.874 7.193 8.310 -0.111 0.177 0.513 10 H N 1.684 120.701 119.070 -0.089 0.000 2.535 10 H HA 0.061 4.577 4.556 -0.065 0.000 0.273 10 H C 1.460 176.720 175.328 -0.113 0.000 0.983 10 H CA 2.306 58.307 56.048 -0.078 0.000 1.238 10 H CB 0.403 30.131 29.762 -0.056 0.000 1.412 10 H HN -0.606 7.671 8.280 -0.005 0.000 0.562 11 L N -2.848 118.347 121.223 -0.046 0.000 2.416 11 L HA -0.037 4.242 4.340 -0.102 0.000 0.216 11 L C 0.748 177.496 176.870 -0.203 0.000 1.098 11 L CA 1.188 55.954 54.840 -0.123 0.000 0.840 11 L CB 0.120 42.102 42.059 -0.129 0.000 0.981 11 L HN -0.723 7.426 8.230 -0.068 0.041 0.462 12 V N -3.139 116.653 119.914 -0.204 0.000 2.358 12 V HA -0.304 3.734 4.120 -0.137 0.000 0.246 12 V C 1.514 177.565 176.094 -0.073 0.000 1.047 12 V CA 2.591 64.816 62.300 -0.125 0.000 1.035 12 V CB 0.221 32.002 31.823 -0.070 0.000 0.658 12 V HN -0.535 7.532 8.190 -0.204 0.000 0.452 13 E N -0.579 119.577 120.200 -0.073 0.000 2.110 13 E HA -0.294 4.148 4.350 0.154 0.000 0.193 13 E C 1.480 177.805 176.600 -0.458 0.000 0.988 13 E CA 3.099 59.434 56.400 -0.109 0.000 0.804 13 E CB -0.358 29.324 29.700 -0.029 0.000 0.745 13 E HN -0.505 7.808 8.360 -0.078 0.000 0.458 14 A N -3.127 119.496 122.820 -0.329 0.000 2.302 14 A HA 0.003 4.087 4.320 -0.393 0.000 0.219 14 A C -0.171 177.153 177.584 -0.434 0.000 1.243 14 A CA 0.882 52.707 52.037 -0.353 0.000 0.856 14 A CB -0.581 18.294 19.000 -0.207 0.000 0.893 14 A HN -0.320 7.607 8.150 -0.220 0.090 0.491 15 L N -1.273 119.607 121.223 -0.571 0.000 2.379 15 L HA -0.116 3.902 4.340 -0.537 0.000 0.190 15 L C 0.760 177.093 176.870 -0.896 0.000 1.111 15 L CA 1.908 56.314 54.840 -0.723 0.000 0.820 15 L CB 1.037 42.563 42.059 -0.888 0.000 1.046 15 L HN -0.503 7.168 8.230 -0.567 0.219 0.485 16 Y N -2.664 117.102 120.300 -0.890 0.000 2.333 16 Y HA -0.280 3.911 4.550 -0.599 0.000 0.290 16 Y C 1.514 177.270 175.900 -0.239 0.000 1.144 16 Y CA 1.689 59.477 58.100 -0.520 0.000 1.228 16 Y CB -0.954 37.429 38.460 -0.128 0.000 0.985 16 Y HN -0.603 7.206 8.280 -0.785 0.000 0.542 17 L N -1.381 119.211 121.223 -1.051 0.000 2.156 17 L HA -0.157 4.022 4.340 -0.269 0.000 0.208 17 L C 1.253 177.949 176.870 -0.290 0.000 1.095 17 L CA 2.222 56.712 54.840 -0.583 0.000 0.770 17 L CB -0.483 41.168 42.059 -0.680 0.000 0.914 17 L HN -0.534 6.746 8.230 -1.535 0.029 0.439 18 V N -1.081 118.642 119.914 -0.319 0.000 2.307 18 V HA -0.397 3.627 4.120 -0.161 0.000 0.245 18 V C 1.798 177.817 176.094 -0.125 0.000 1.045 18 V CA 3.179 65.361 62.300 -0.197 0.000 1.024 18 V CB -0.218 31.479 31.823 -0.209 0.000 0.651 18 V HN -0.681 7.124 8.190 -0.441 0.121 0.449 19 C N -2.363 116.862 119.300 -0.125 0.000 2.413 19 C HA -0.238 4.208 4.460 -0.024 0.000 0.277 19 C C 1.341 176.332 174.990 0.002 0.000 1.228 19 C CA 2.281 61.278 59.018 -0.034 0.000 1.731 19 C CB -1.054 26.692 27.740 0.009 0.000 2.042 19 C HN -0.475 7.632 8.230 -0.205 0.000 0.468 20 G N -0.772 108.041 108.800 0.021 0.000 2.936 20 G HA2 -0.317 3.672 3.960 0.049 0.000 0.237 20 G HA3 -0.317 3.659 3.960 0.027 0.000 0.237 20 G C -0.576 174.371 174.900 0.078 0.000 1.403 20 G CA 0.423 45.551 45.100 0.045 0.000 1.011 20 G HN -0.200 8.100 8.290 0.017 0.000 0.568 21 E N 2.634 122.870 120.200 0.060 0.000 2.427 21 E HA -0.053 4.336 4.350 0.065 0.000 0.196 21 E C 0.650 177.296 176.600 0.076 0.000 1.028 21 E CA 0.329 56.766 56.400 0.062 0.000 0.864 21 E CB 0.315 30.042 29.700 0.044 0.000 0.813 21 E HN 0.270 8.658 8.360 0.045 0.000 0.514 22 R N -1.116 119.436 120.500 0.086 0.000 2.546 22 R HA 0.077 4.474 4.340 0.096 0.000 0.266 22 R C -0.040 176.362 176.300 0.169 0.000 1.086 22 R CA -0.288 55.877 56.100 0.108 0.000 1.160 22 R CB 1.223 31.581 30.300 0.097 0.000 1.138 22 R HN -0.489 7.767 8.270 0.075 0.059 0.567 23 G N -1.610 107.313 108.800 0.206 0.000 2.938 23 G HA2 0.356 4.573 3.960 0.429 0.000 0.258 23 G HA3 0.356 4.461 3.960 0.242 0.000 0.258 23 G C -1.829 173.362 174.900 0.486 0.000 1.356 23 G CA -0.665 44.638 45.100 0.338 0.000 1.052 23 G HN -0.147 8.244 8.290 0.169 0.000 0.550 24 F N -2.564 117.457 119.950 0.118 0.000 3.052 24 F HA 0.199 4.855 4.527 0.214 0.000 0.323 24 F C -2.054 173.866 175.800 0.200 0.000 1.178 24 F CA -1.239 56.843 58.000 0.135 0.000 0.892 24 F CB 0.802 39.805 39.000 0.005 0.000 1.416 24 F HN -0.279 8.175 8.300 0.257 0.000 0.488 25 F N -0.940 118.960 119.950 -0.083 0.000 2.577 25 F HA 0.347 4.665 4.527 -0.347 0.000 0.318 25 F C -1.883 173.933 175.800 0.027 0.000 1.065 25 F CA -1.425 56.473 58.000 -0.170 0.000 0.929 25 F CB 2.049 41.027 39.000 -0.037 0.000 1.237 25 F HN -0.341 7.908 8.300 -0.085 0.000 0.468 26 Y N 3.107 123.323 120.300 -0.139 0.000 2.331 26 Y HA 0.230 4.683 4.550 -0.161 0.000 0.326 26 Y C -1.522 174.411 175.900 0.054 0.000 1.020 26 Y CA -0.293 57.758 58.100 -0.083 0.000 1.136 26 Y CB 1.081 39.507 38.460 -0.057 0.000 1.157 26 Y HN 0.257 8.595 8.280 0.096 0.000 0.444 27 T N 9.154 123.490 114.554 -0.362 0.000 3.187 27 T HA 0.257 4.358 4.350 -0.416 0.000 0.328 27 T C -2.489 172.004 174.700 -0.344 0.000 0.951 27 T CA -1.950 59.955 62.100 -0.325 0.000 1.049 27 T CB 0.525 69.380 68.868 -0.022 0.000 1.015 27 T HN 0.010 8.135 8.240 -0.191 0.000 0.461 28 P HA 0.207 4.525 4.420 -0.170 0.000 0.273 28 P C -1.207 176.029 177.300 -0.107 0.000 1.428 28 P CA -0.411 62.541 63.100 -0.245 0.000 0.995 28 P CB 0.024 31.590 31.700 -0.222 0.000 1.286 29 K N 3.485 123.853 120.400 -0.054 0.000 2.610 29 K HA 0.219 4.528 4.320 -0.018 0.000 0.278 29 K C -1.307 175.292 176.600 -0.002 0.000 0.964 29 K CA -0.268 56.005 56.287 -0.024 0.000 0.859 29 K CB 2.027 34.510 32.500 -0.029 0.000 1.434 29 K HN 0.172 8.397 8.250 -0.041 0.000 0.410 30 T N 0.000 114.556 114.554 0.003 0.000 3.816 30 T HA 0.000 4.359 4.350 0.015 0.000 0.228 30 T CA 0.000 62.106 62.100 0.009 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 8.240 8.240 0.000 0.000 0.658