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 2ajn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGNYVLDLIY SLHKQINRGL KKIVLGWA 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 S HA 0.000 4.474 4.470 0.006 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 G N 1.649 110.460 108.800 0.018 0.000 2.865 2 G HA2 0.094 4.068 3.960 0.024 0.000 0.292 2 G HA3 0.094 4.072 3.960 0.031 0.000 0.292 2 G C -0.932 173.997 174.900 0.048 0.000 0.800 2 G CA -0.180 44.938 45.100 0.029 0.000 1.838 2 G HN 0.187 8.488 8.290 0.018 0.000 0.535 3 N N 3.578 122.299 118.700 0.036 0.000 2.459 3 N HA 0.174 4.971 4.740 0.095 0.000 0.288 3 N C -0.238 175.313 175.510 0.069 0.000 1.186 3 N CA -0.543 52.531 53.050 0.040 0.000 0.917 3 N CB 3.139 41.599 38.487 -0.044 0.000 1.219 3 N HN -0.489 7.901 8.380 0.017 0.000 0.525 4 Y N -2.087 118.224 120.300 0.017 0.000 2.535 4 Y HA 0.203 4.768 4.550 0.024 0.000 0.266 4 Y C 0.693 176.615 175.900 0.036 0.000 1.088 4 Y CA 0.903 59.018 58.100 0.025 0.000 1.285 4 Y CB 0.390 38.864 38.460 0.023 0.000 1.166 4 Y HN 0.178 8.500 8.280 0.069 0.000 0.525 5 V N 0.365 119.678 119.914 -1.003 0.000 2.343 5 V HA -0.453 3.317 4.120 -0.583 0.000 0.247 5 V C 1.566 177.529 176.094 -0.218 0.000 1.051 5 V CA 2.713 64.626 62.300 -0.646 0.000 1.036 5 V CB -0.199 31.251 31.823 -0.622 0.000 0.654 5 V HN -0.437 7.016 8.190 -1.227 0.000 0.451 6 L N -1.680 119.448 121.223 -0.158 0.000 2.042 6 L HA -0.387 3.920 4.340 -0.056 0.000 0.210 6 L C 1.323 178.199 176.870 0.009 0.000 1.076 6 L CA 3.292 58.097 54.840 -0.059 0.000 0.749 6 L CB -0.548 41.482 42.059 -0.049 0.000 0.893 6 L HN -0.294 7.816 8.230 -0.199 0.000 0.432 7 D N -1.694 118.725 120.400 0.032 0.000 2.144 7 D HA -0.251 4.434 4.640 0.076 0.000 0.200 7 D C 2.740 179.180 176.300 0.232 0.000 0.978 7 D CA 3.764 57.825 54.000 0.101 0.000 0.833 7 D CB -0.089 40.769 40.800 0.095 0.000 0.961 7 D HN -0.190 8.093 8.370 0.003 0.089 0.470 8 L N 0.201 121.532 121.223 0.181 0.000 2.156 8 L HA -0.235 4.304 4.340 0.331 0.000 0.208 8 L C 1.752 178.683 176.870 0.102 0.000 1.095 8 L CA 2.868 57.831 54.840 0.205 0.000 0.770 8 L CB 0.296 42.437 42.059 0.137 0.000 0.914 8 L HN -0.284 7.884 8.230 0.090 0.116 0.439 9 I N -1.375 119.232 120.570 0.062 0.000 2.399 9 I HA -0.564 3.605 4.170 -0.002 0.000 0.254 9 I C 1.064 177.209 176.117 0.047 0.000 1.146 9 I CA 3.053 64.369 61.300 0.026 0.000 1.412 9 I CB -1.376 36.630 38.000 0.010 0.000 1.076 9 I HN 0.593 8.734 8.210 0.043 0.094 0.432 10 Y N -0.161 120.155 120.300 0.027 0.000 2.151 10 Y HA -0.501 4.081 4.550 0.053 0.000 0.284 10 Y C 1.649 177.598 175.900 0.082 0.000 1.166 10 Y CA 2.808 60.939 58.100 0.051 0.000 1.163 10 Y CB -1.296 37.183 38.460 0.030 0.000 0.974 10 Y HN -0.647 7.777 8.280 0.297 0.034 0.511 11 S N -0.261 114.694 115.700 -1.242 0.000 2.383 11 S HA -0.329 3.438 4.470 -1.171 0.000 0.227 11 S C 2.144 176.527 174.600 -0.360 0.000 1.026 11 S CA 2.918 60.517 58.200 -1.000 0.000 0.981 11 S CB -0.375 62.380 63.200 -0.742 0.000 0.818 11 S HN -0.323 7.347 8.310 -0.894 0.104 0.472 12 L N 2.638 123.741 121.223 -0.200 0.000 2.046 12 L HA -0.311 4.212 4.340 -0.083 -0.233 0.208 12 L C 1.871 178.726 176.870 -0.025 0.000 1.077 12 L CA 2.988 57.782 54.840 -0.076 0.000 0.747 12 L CB -0.012 42.031 42.059 -0.027 0.000 0.896 12 L HN -0.723 7.305 8.230 -0.197 0.084 0.432 13 H N -0.336 118.675 119.070 -0.099 0.000 2.389 13 H HA -0.331 4.204 4.556 -0.036 0.000 0.299 13 H C 2.224 177.519 175.328 -0.055 0.000 1.081 13 H CA 3.930 59.948 56.048 -0.051 0.000 1.345 13 H CB 0.434 30.188 29.762 -0.014 0.000 1.393 13 H HN 0.418 8.644 8.280 0.085 0.105 0.520 14 K N -1.021 119.343 120.400 -0.059 0.000 2.103 14 K HA -0.368 3.927 4.320 -0.041 0.000 0.207 14 K C 2.763 179.299 176.600 -0.107 0.000 1.048 14 K CA 2.921 59.159 56.287 -0.082 0.000 0.930 14 K CB -0.711 31.720 32.500 -0.115 0.000 0.716 14 K HN -0.253 7.849 8.250 -0.073 0.104 0.444 15 Q N -1.000 118.732 119.800 -0.113 0.000 2.046 15 Q HA -0.245 4.051 4.340 -0.074 0.000 0.200 15 Q C 2.588 178.522 176.000 -0.109 0.000 0.975 15 Q CA 3.060 58.808 55.803 -0.092 0.000 0.836 15 Q CB 0.078 28.770 28.738 -0.077 0.000 0.896 15 Q HN -0.679 7.504 8.270 -0.117 0.016 0.428 16 I N 0.267 120.746 120.570 -0.153 0.000 2.286 16 I HA -0.563 3.537 4.170 -0.117 0.000 0.248 16 I C 1.787 177.775 176.117 -0.216 0.000 1.115 16 I CA 3.922 65.114 61.300 -0.180 0.000 1.392 16 I CB -0.346 37.515 38.000 -0.231 0.000 1.065 16 I HN -0.652 7.396 8.210 -0.156 0.068 0.418 17 N N -0.007 118.525 118.700 -0.281 0.000 2.120 17 N HA -0.313 4.302 4.740 -0.208 0.000 0.188 17 N C 2.228 177.680 175.510 -0.096 0.000 1.024 17 N CA 3.848 56.778 53.050 -0.199 0.000 0.852 17 N CB -0.068 38.319 38.487 -0.167 0.000 1.003 17 N HN 0.422 8.404 8.380 -0.321 0.206 0.424 18 R N -0.662 119.791 120.500 -0.079 0.000 2.096 18 R HA -0.304 4.018 4.340 -0.030 0.000 0.240 18 R C 2.120 178.398 176.300 -0.037 0.000 1.139 18 R CA 3.589 59.663 56.100 -0.044 0.000 0.952 18 R CB -0.239 30.037 30.300 -0.040 0.000 0.854 18 R HN -0.084 8.129 8.270 -0.094 0.000 0.436 19 G N -1.873 106.899 108.800 -0.046 0.000 2.394 19 G HA2 -0.209 3.738 3.960 -0.021 0.000 0.214 19 G HA3 -0.209 3.729 3.960 -0.037 0.000 0.214 19 G C 1.080 175.963 174.900 -0.028 0.000 1.176 19 G CA 1.456 46.537 45.100 -0.033 0.000 0.786 19 G HN -0.580 7.673 8.290 -0.062 0.000 0.533 20 L N 1.756 122.951 121.223 -0.045 0.000 2.042 20 L HA -0.286 4.042 4.340 -0.019 0.000 0.210 20 L C 1.438 178.302 176.870 -0.010 0.000 1.076 20 L CA 2.757 57.578 54.840 -0.031 0.000 0.749 20 L CB -0.348 41.675 42.059 -0.061 0.000 0.893 20 L HN 0.053 8.135 8.230 -0.070 0.106 0.432 21 K N -1.615 118.776 120.400 -0.015 0.000 2.097 21 K HA -0.373 3.952 4.320 0.009 0.000 0.205 21 K C 2.082 178.690 176.600 0.013 0.000 1.050 21 K CA 3.270 59.558 56.287 0.002 0.000 0.938 21 K CB -0.219 32.279 32.500 -0.004 0.000 0.718 21 K HN 0.499 8.609 8.250 -0.032 0.120 0.442 22 K N -0.324 120.081 120.400 0.009 0.000 2.097 22 K HA -0.242 4.091 4.320 0.022 0.000 0.206 22 K C 2.458 179.083 176.600 0.042 0.000 1.049 22 K CA 2.924 59.224 56.287 0.021 0.000 0.933 22 K CB -0.363 32.144 32.500 0.011 0.000 0.717 22 K HN -0.519 7.655 8.250 -0.002 0.075 0.442 23 I N -0.591 120.002 120.570 0.039 0.000 2.179 23 I HA -0.450 3.764 4.170 0.074 0.000 0.242 23 I C 2.156 178.337 176.117 0.107 0.000 1.088 23 I CA 4.105 65.445 61.300 0.066 0.000 1.357 23 I CB 0.038 38.062 38.000 0.040 0.000 1.051 23 I HN -0.142 8.072 8.210 0.022 0.009 0.409 24 V N -0.395 119.565 119.914 0.076 0.000 2.591 24 V HA -0.128 4.228 4.120 0.108 -0.172 0.249 24 V C 2.178 178.307 176.094 0.058 0.000 1.053 24 V CA 3.214 65.560 62.300 0.077 0.000 1.068 24 V CB -0.019 31.834 31.823 0.049 0.000 0.689 24 V HN -0.709 7.512 8.190 0.052 0.000 0.462 25 L N -0.133 121.118 121.223 0.046 0.000 2.156 25 L HA -0.036 4.315 4.340 0.017 0.000 0.208 25 L C 1.299 178.192 176.870 0.039 0.000 1.095 25 L CA 1.930 56.788 54.840 0.030 0.000 0.770 25 L CB 0.153 42.227 42.059 0.024 0.000 0.914 25 L HN 0.270 8.341 8.230 0.045 0.186 0.439 26 G N -3.135 105.711 108.800 0.076 0.000 2.437 26 G HA2 -0.134 3.867 3.960 0.068 0.000 0.212 26 G HA3 -0.134 3.903 3.960 0.127 0.000 0.212 26 G C -1.032 173.964 174.900 0.161 0.000 1.174 26 G CA 0.406 45.570 45.100 0.107 0.000 0.811 26 G HN -0.046 8.178 8.290 0.086 0.117 0.537 27 W N -0.110 121.187 121.300 -0.004 0.000 2.864 27 W HA 0.142 4.801 4.660 -0.003 0.000 0.343 27 W C -1.869 174.648 176.519 -0.003 0.000 1.109 27 W CA 0.095 57.438 57.345 -0.003 0.000 1.192 27 W CB 2.769 32.227 29.460 -0.004 0.000 1.426 27 W HN -0.178 8.165 8.180 0.270 0.000 0.529 28 A N 0.000 122.750 122.820 -0.116 0.000 2.254 28 A HA 0.000 4.211 4.320 -0.182 0.000 0.244 28 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 28 A CB 0.000 19.155 19.000 0.258 0.000 0.831 28 A HN 0.000 7.679 8.150 -0.784 0.000 0.486