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 3aiy_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 4.545 4.527 0.030 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N -0.272 119.372 119.914 -0.450 0.000 2.546 2 V HA -0.236 3.508 4.120 -0.627 0.000 0.279 2 V C -1.042 174.955 176.094 -0.162 0.000 0.968 2 V CA 0.874 62.936 62.300 -0.397 0.000 1.157 2 V CB -0.649 31.046 31.823 -0.213 0.000 0.938 2 V HN -0.327 7.682 8.190 -0.303 0.000 0.464 3 N N 6.986 125.609 118.700 -0.130 0.000 2.776 3 N HA 0.073 4.826 4.740 0.022 0.000 0.319 3 N C 0.462 175.990 175.510 0.029 0.000 1.316 3 N CA -1.335 51.719 53.050 0.007 0.000 0.890 3 N CB 2.657 41.191 38.487 0.080 0.000 1.165 3 N HN -0.352 7.887 8.380 -0.235 0.000 0.596 4 Q N -2.121 117.715 119.800 0.061 0.000 1.920 4 Q HA -0.546 3.859 4.340 0.108 0.000 0.239 4 Q C 1.353 177.403 176.000 0.083 0.000 2.739 4 Q CA 3.068 58.924 55.803 0.089 0.000 0.504 4 Q CB -1.386 27.405 28.738 0.089 0.000 0.891 4 Q HN 0.467 8.778 8.270 0.069 0.000 0.524 5 H N 0.624 119.691 119.070 -0.005 0.000 2.489 5 H HA -0.214 4.345 4.556 0.006 0.000 0.295 5 H C 0.676 175.969 175.328 -0.058 0.000 1.082 5 H CA 2.836 58.871 56.048 -0.021 0.000 1.295 5 H CB 0.105 29.844 29.762 -0.038 0.000 1.380 5 H HN -0.119 8.252 8.280 0.168 0.010 0.548 6 L N -4.777 116.433 121.223 -0.022 0.000 2.609 6 L HA 0.120 4.360 4.340 -0.167 0.000 0.230 6 L C 0.614 177.405 176.870 -0.132 0.000 1.064 6 L CA 1.128 55.912 54.840 -0.093 0.000 0.873 6 L CB 0.456 42.507 42.059 -0.015 0.000 1.139 6 L HN -0.860 7.219 8.230 0.032 0.170 0.490 7 C N -0.440 118.832 119.300 -0.047 0.000 2.500 7 C HA -0.114 4.372 4.460 0.043 0.000 0.279 7 C C 2.495 177.451 174.990 -0.055 0.000 1.288 7 C CA 1.836 60.853 59.018 -0.002 0.000 1.710 7 C CB -1.003 26.773 27.740 0.059 0.000 2.052 7 C HN 0.001 8.114 8.230 -0.009 0.112 0.488 8 G N 0.371 109.157 108.800 -0.023 0.000 2.469 8 G HA2 -0.451 3.576 3.960 0.112 0.000 0.220 8 G HA3 -0.451 3.580 3.960 0.119 0.000 0.220 8 G C 0.636 175.322 174.900 -0.357 0.000 1.136 8 G CA 2.446 47.527 45.100 -0.032 0.000 0.759 8 G HN 0.455 8.634 8.290 0.019 0.122 0.562 9 S N 1.239 116.681 115.700 -0.430 0.000 2.420 9 S HA -0.376 3.812 4.470 -0.470 0.000 0.237 9 S C 1.609 175.906 174.600 -0.505 0.000 1.023 9 S CA 2.949 60.820 58.200 -0.547 0.000 0.991 9 S CB -0.261 62.538 63.200 -0.669 0.000 0.792 9 S HN 0.016 8.092 8.310 -0.372 0.011 0.488 10 H N -1.009 117.983 119.070 -0.129 0.000 2.654 10 H HA 0.329 4.980 4.556 -0.091 -0.150 0.264 10 H C 1.403 176.677 175.328 -0.090 0.000 0.954 10 H CA -0.358 55.636 56.048 -0.089 0.000 1.199 10 H CB 0.647 30.381 29.762 -0.047 0.000 1.446 10 H HN -0.227 7.655 8.280 -0.415 0.149 0.516 11 L N -1.212 119.998 121.223 -0.022 0.000 2.093 11 L HA -0.261 4.092 4.340 0.022 0.000 0.208 11 L C 1.666 178.467 176.870 -0.114 0.000 1.085 11 L CA 2.935 57.767 54.840 -0.013 0.000 0.755 11 L CB -0.583 41.524 42.059 0.080 0.000 0.904 11 L HN -0.812 7.245 8.230 -0.082 0.124 0.435 12 V N -4.153 115.606 119.914 -0.258 0.000 2.515 12 V HA -0.407 3.461 4.120 -0.419 0.000 0.250 12 V C 1.340 177.263 176.094 -0.285 0.000 1.058 12 V CA 3.966 66.061 62.300 -0.340 0.000 1.064 12 V CB -1.269 30.362 31.823 -0.321 0.000 0.675 12 V HN -0.117 7.864 8.190 -0.334 0.009 0.461 13 E N 0.900 121.026 120.200 -0.124 0.000 2.085 13 E HA -0.391 4.032 4.350 0.121 0.000 0.194 13 E C 2.105 178.845 176.600 0.233 0.000 0.994 13 E CA 3.098 59.567 56.400 0.115 0.000 0.801 13 E CB -0.551 29.230 29.700 0.136 0.000 0.743 13 E HN -0.213 7.970 8.360 -0.109 0.112 0.453 14 A N -1.592 121.257 122.820 0.048 0.000 2.016 14 A HA -0.113 4.210 4.320 0.005 0.000 0.217 14 A C 1.878 179.417 177.584 -0.075 0.000 1.162 14 A CA 2.405 54.440 52.037 -0.004 0.000 0.662 14 A CB -0.554 18.432 19.000 -0.023 0.000 0.812 14 A HN -0.695 7.454 8.150 0.004 0.003 0.450 15 L N -0.492 120.614 121.223 -0.196 0.000 1.943 15 L HA -0.437 3.717 4.340 -0.309 0.000 0.215 15 L C 1.843 178.478 176.870 -0.392 0.000 1.074 15 L CA 3.425 58.000 54.840 -0.442 0.000 0.759 15 L CB 0.002 41.478 42.059 -0.972 0.000 0.888 15 L HN -0.254 7.739 8.230 -0.198 0.118 0.433 16 Y N -4.435 115.420 120.300 -0.740 0.000 2.574 16 Y HA -0.180 4.189 4.550 -0.301 0.000 0.294 16 Y C 1.527 177.326 175.900 -0.168 0.000 1.142 16 Y CA -0.717 57.175 58.100 -0.347 0.000 1.314 16 Y CB -1.492 36.924 38.460 -0.073 0.000 0.991 16 Y HN -0.368 7.684 8.280 -0.380 0.000 0.555 17 L N 0.146 121.211 121.223 -0.265 0.000 2.072 17 L HA -0.261 3.733 4.340 -0.576 0.000 0.205 17 L C 1.539 178.285 176.870 -0.206 0.000 1.079 17 L CA 3.070 57.691 54.840 -0.365 0.000 0.752 17 L CB 0.078 42.011 42.059 -0.211 0.000 0.906 17 L HN -0.725 7.339 8.230 0.015 0.175 0.436 18 V N -1.524 118.303 119.914 -0.145 0.000 2.548 18 V HA -0.331 3.733 4.120 -0.092 0.000 0.249 18 V C 1.888 177.929 176.094 -0.089 0.000 1.055 18 V CA 2.769 65.007 62.300 -0.104 0.000 1.065 18 V CB -0.404 31.364 31.823 -0.091 0.000 0.681 18 V HN -0.256 7.763 8.190 -0.140 0.086 0.462 19 C N -2.689 116.556 119.300 -0.091 0.000 2.464 19 C HA -0.090 4.355 4.460 -0.024 0.000 0.278 19 C C 0.917 175.884 174.990 -0.038 0.000 1.375 19 C CA 1.868 60.864 59.018 -0.036 0.000 1.761 19 C CB -0.574 27.176 27.740 0.016 0.000 1.944 19 C HN -0.107 7.958 8.230 -0.120 0.094 0.509 20 G N 0.802 109.544 108.800 -0.097 0.000 2.720 20 G HA2 -0.474 3.378 3.960 -0.180 0.000 0.293 20 G HA3 -0.474 3.440 3.960 -0.077 0.000 0.293 20 G C -0.040 174.825 174.900 -0.059 0.000 1.256 20 G CA 1.652 46.686 45.100 -0.110 0.000 0.974 20 G HN 0.138 8.117 8.290 -0.149 0.222 0.551 21 E N 3.258 123.451 120.200 -0.012 0.000 2.318 21 E HA -0.002 4.366 4.350 0.031 0.000 0.193 21 E C 0.568 177.211 176.600 0.073 0.000 0.998 21 E CA 0.057 56.474 56.400 0.028 0.000 0.859 21 E CB 0.278 29.990 29.700 0.019 0.000 0.812 21 E HN 0.161 8.512 8.360 -0.015 0.000 0.492 22 R N -0.515 120.029 120.500 0.072 0.000 2.893 22 R HA -0.102 4.295 4.340 0.094 0.000 0.279 22 R C 0.150 176.562 176.300 0.186 0.000 1.076 22 R CA 0.525 56.689 56.100 0.107 0.000 1.203 22 R CB 0.709 31.061 30.300 0.088 0.000 1.137 22 R HN -0.699 7.570 8.270 0.044 0.028 0.541 23 G N -1.827 107.097 108.800 0.207 0.000 3.016 23 G HA2 0.408 4.628 3.960 0.434 0.000 0.270 23 G HA3 0.408 4.474 3.960 0.177 0.000 0.270 23 G C -1.975 173.158 174.900 0.388 0.000 1.352 23 G CA -0.726 44.552 45.100 0.298 0.000 1.060 23 G HN -0.161 8.227 8.290 0.163 0.000 0.538 24 F N -1.891 118.068 119.950 0.016 0.000 2.719 24 F HA 0.226 4.643 4.527 -0.184 0.000 0.309 24 F C -1.991 173.774 175.800 -0.058 0.000 1.138 24 F CA -1.477 56.443 58.000 -0.133 0.000 0.943 24 F CB 0.938 39.822 39.000 -0.194 0.000 1.304 24 F HN -0.319 7.903 8.300 -0.129 0.000 0.445 25 F N 0.468 120.439 119.950 0.035 0.000 2.411 25 F HA 0.324 4.716 4.527 -0.226 0.000 0.352 25 F C -1.362 174.490 175.800 0.087 0.000 1.123 25 F CA -1.538 56.421 58.000 -0.068 0.000 1.044 25 F CB 0.792 39.782 39.000 -0.017 0.000 1.135 25 F HN -0.263 7.264 8.300 -1.288 0.000 0.461 26 Y N 6.598 126.892 120.300 -0.010 0.000 2.334 26 Y HA 0.164 4.807 4.550 0.155 0.000 0.336 26 Y C -1.065 174.890 175.900 0.092 0.000 0.960 26 Y CA -0.759 57.395 58.100 0.090 0.000 1.164 26 Y CB 0.913 39.426 38.460 0.089 0.000 1.155 26 Y HN 0.336 8.653 8.280 0.062 0.000 0.478 27 T N 7.866 122.227 114.554 -0.322 0.000 2.977 27 T HA 0.375 4.683 4.350 -0.069 0.000 0.346 27 T C -1.795 172.691 174.700 -0.358 0.000 1.140 27 T CA -3.642 58.341 62.100 -0.195 0.000 1.040 27 T CB -0.169 68.669 68.868 -0.050 0.000 1.046 27 T HN 0.256 8.245 8.240 -0.418 0.000 0.494 28 P HA 0.060 4.307 4.420 -0.288 0.000 0.226 28 P C -1.602 175.670 177.300 -0.048 0.000 1.783 28 P CA -0.379 62.620 63.100 -0.168 0.000 0.980 28 P CB -1.553 30.207 31.700 0.101 0.000 1.967 29 K N 2.112 122.472 120.400 -0.066 0.000 2.695 29 K HA 0.178 4.495 4.320 -0.006 0.000 0.255 29 K C -1.028 175.556 176.600 -0.026 0.000 1.016 29 K CA 0.015 56.288 56.287 -0.023 0.000 0.928 29 K CB 1.574 34.067 32.500 -0.012 0.000 1.235 29 K HN -0.236 7.875 8.250 -0.111 0.073 0.467 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.868 68.868 0.000 0.000 0.612 30 T HN 0.000 8.236 8.240 -0.007 0.000 0.658