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 1fsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQYTAKIKGR TFRNEKELRD FIEKFKGR 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 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 1 Q C 0.000 176.022 176.000 0.037 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 Q N 1.544 121.382 119.800 0.062 0.000 1.749 2 Q HA 0.267 4.714 4.340 0.178 0.000 0.148 2 Q C -0.854 175.270 176.000 0.207 0.000 0.429 2 Q CA 0.145 56.053 55.803 0.175 0.000 0.698 2 Q CB 1.870 30.721 28.738 0.189 0.000 0.863 2 Q HN 0.202 8.499 8.270 0.045 0.000 0.272 3 Y N 0.523 120.850 120.300 0.046 0.000 2.402 3 Y HA 0.169 4.747 4.550 0.045 0.000 0.325 3 Y C -1.102 174.843 175.900 0.075 0.000 1.009 3 Y CA -0.052 58.090 58.100 0.071 0.000 1.278 3 Y CB 2.062 40.594 38.460 0.119 0.000 1.105 3 Y HN -0.141 8.323 8.280 0.307 0.000 0.476 4 T N 5.256 119.835 114.554 0.042 0.000 3.086 4 T HA -0.060 4.306 4.350 0.026 0.000 0.250 4 T C -0.793 173.928 174.700 0.035 0.000 1.074 4 T CA 0.357 62.471 62.100 0.024 0.000 0.988 4 T CB 0.054 68.907 68.868 -0.025 0.000 0.988 4 T HN 0.145 8.338 8.240 -0.078 0.000 0.530 5 A N 2.425 125.283 122.820 0.064 0.000 2.569 5 A HA -0.173 4.151 4.320 0.007 0.000 0.288 5 A C -0.285 177.360 177.584 0.101 0.000 1.326 5 A CA 0.609 52.682 52.037 0.061 0.000 0.978 5 A CB -0.896 18.147 19.000 0.071 0.000 1.054 5 A HN -0.356 7.768 8.150 0.044 0.053 0.558 6 K N 5.846 126.256 120.400 0.018 0.000 2.121 6 K HA -0.120 4.317 4.320 -0.065 -0.155 0.235 6 K C 0.468 177.049 176.600 -0.032 0.000 1.200 6 K CA -0.302 55.965 56.287 -0.032 0.000 1.115 6 K CB -1.847 30.617 32.500 -0.060 0.000 1.474 6 K HN 0.121 8.369 8.250 -0.004 0.000 0.295 7 I N 1.746 122.308 120.570 -0.013 0.000 2.126 7 I HA -0.333 3.815 4.170 -0.036 0.000 0.200 7 I C 0.280 176.345 176.117 -0.087 0.000 1.014 7 I CA 2.673 63.934 61.300 -0.064 0.000 1.339 7 I CB 0.379 38.309 38.000 -0.116 0.000 1.086 7 I HN 0.025 8.251 8.210 0.091 0.038 0.393 8 K N 0.831 121.154 120.400 -0.128 0.000 2.283 8 K HA -0.145 4.141 4.320 -0.057 0.000 0.202 8 K C -0.542 176.041 176.600 -0.028 0.000 1.048 8 K CA 1.190 57.442 56.287 -0.058 0.000 0.948 8 K CB -0.025 32.489 32.500 0.025 0.000 0.742 8 K HN 0.049 8.181 8.250 -0.197 0.000 0.458 9 G N -4.194 104.548 108.800 -0.096 0.000 2.556 9 G HA2 -0.150 3.761 3.960 -0.082 0.000 0.231 9 G HA3 -0.150 3.787 3.960 -0.039 0.000 0.231 9 G C -1.694 173.099 174.900 -0.178 0.000 1.687 9 G CA -0.575 44.472 45.100 -0.088 0.000 0.917 9 G HN -0.253 7.888 8.290 -0.177 0.042 0.492 10 R N -0.725 119.580 120.500 -0.324 0.000 2.561 10 R HA 0.236 4.328 4.340 -0.413 0.000 0.266 10 R C -1.784 174.049 176.300 -0.778 0.000 1.091 10 R CA -1.200 54.546 56.100 -0.590 0.000 0.927 10 R CB 2.527 32.300 30.300 -0.877 0.000 1.240 10 R HN -0.347 7.762 8.270 -0.269 0.000 0.449 11 T N 3.996 118.183 114.554 -0.612 0.000 2.799 11 T HA 0.218 4.459 4.350 -0.182 0.000 0.286 11 T C -1.024 173.340 174.700 -0.559 0.000 0.973 11 T CA -0.340 61.527 62.100 -0.388 0.000 1.035 11 T CB 0.464 69.225 68.868 -0.179 0.000 0.932 11 T HN 0.095 8.047 8.240 -0.481 0.000 0.469 12 F N 3.676 123.619 119.950 -0.013 0.000 2.432 12 F HA 0.111 4.622 4.527 -0.027 0.000 0.329 12 F C -0.039 175.793 175.800 0.055 0.000 1.076 12 F CA -0.896 57.103 58.000 -0.001 0.000 1.018 12 F CB 2.224 41.204 39.000 -0.033 0.000 1.201 12 F HN -0.184 8.344 8.300 0.380 0.000 0.489 13 R N -0.197 120.406 120.500 0.173 0.000 2.276 13 R HA -0.224 4.183 4.340 0.112 0.000 0.203 13 R C -1.357 175.015 176.300 0.121 0.000 1.017 13 R CA 1.718 57.889 56.100 0.119 0.000 1.010 13 R CB 0.351 30.691 30.300 0.067 0.000 0.900 13 R HN 0.214 8.771 8.270 0.163 -0.189 0.469 14 N N -6.865 111.858 118.700 0.038 0.000 3.185 14 N HA -0.002 4.726 4.740 -0.020 0.000 0.238 14 N C -1.311 173.670 175.510 -0.882 0.000 1.451 14 N CA -1.052 51.866 53.050 -0.221 0.000 0.888 14 N CB 1.131 39.556 38.487 -0.105 0.000 1.413 14 N HN -0.917 7.458 8.380 0.078 0.052 0.511 15 E N -0.213 119.152 120.200 -1.391 0.000 2.077 15 E HA -0.385 2.826 4.350 -1.899 0.000 0.193 15 E C 1.512 177.785 176.600 -0.545 0.000 0.989 15 E CA 3.632 59.255 56.400 -1.295 0.000 0.800 15 E CB -0.027 29.293 29.700 -0.632 0.000 0.746 15 E HN 0.420 8.214 8.360 -0.944 0.000 0.452 16 K N -1.001 119.199 120.400 -0.333 0.000 2.059 16 K HA -0.354 3.881 4.320 -0.143 0.000 0.212 16 K C 2.389 178.901 176.600 -0.146 0.000 1.050 16 K CA 3.421 59.604 56.287 -0.174 0.000 0.927 16 K CB -0.344 32.093 32.500 -0.106 0.000 0.714 16 K HN -0.080 7.987 8.250 -0.321 -0.009 0.447 17 E N -1.189 118.937 120.200 -0.123 0.000 2.072 17 E HA -0.338 4.047 4.350 0.058 0.000 0.191 17 E C 2.255 178.743 176.600 -0.186 0.000 0.985 17 E CA 2.872 59.279 56.400 0.012 0.000 0.801 17 E CB 0.120 29.935 29.700 0.192 0.000 0.750 17 E HN 0.127 8.859 8.360 -0.147 -0.461 0.452 18 L N -1.427 119.456 121.223 -0.566 0.000 2.187 18 L HA -0.336 2.562 4.340 -2.402 0.000 0.213 18 L C 1.580 178.162 176.870 -0.481 0.000 1.100 18 L CA 2.993 57.168 54.840 -1.109 0.000 0.765 18 L CB -0.203 41.392 42.059 -0.773 0.000 0.904 18 L HN -0.491 7.404 8.230 -0.456 0.061 0.437 19 R N -2.016 118.319 120.500 -0.275 0.000 2.127 19 R HA -0.201 4.079 4.340 -0.099 0.000 0.217 19 R C 1.818 178.090 176.300 -0.046 0.000 1.074 19 R CA 2.895 58.920 56.100 -0.123 0.000 0.991 19 R CB 0.028 30.262 30.300 -0.110 0.000 0.895 19 R HN 0.286 8.231 8.270 -0.295 0.148 0.450 20 D N -0.863 119.519 120.400 -0.029 0.000 2.340 20 D HA -0.048 4.603 4.640 0.018 0.000 0.220 20 D C 1.316 177.676 176.300 0.101 0.000 1.039 20 D CA 2.035 56.055 54.000 0.033 0.000 0.866 20 D CB -0.356 40.468 40.800 0.039 0.000 0.913 20 D HN 0.196 8.306 8.370 -0.069 0.219 0.523 21 F N 1.411 121.329 119.950 -0.055 0.000 2.220 21 F HA -0.111 4.495 4.527 0.132 0.000 0.290 21 F C 0.143 175.992 175.800 0.081 0.000 1.080 21 F CA 3.158 61.183 58.000 0.042 0.000 1.318 21 F CB 0.973 39.940 39.000 -0.055 0.000 1.063 21 F HN -0.613 7.560 8.300 0.103 0.188 0.498 22 I N -2.552 118.118 120.570 0.167 0.000 2.454 22 I HA -0.533 3.857 4.170 0.368 0.000 0.254 22 I C 1.672 177.860 176.117 0.117 0.000 1.156 22 I CA 3.522 64.956 61.300 0.223 0.000 1.433 22 I CB -0.403 37.735 38.000 0.231 0.000 1.082 22 I HN -0.634 7.701 8.210 0.209 0.000 0.432 23 E N -0.141 120.085 120.200 0.043 0.000 2.110 23 E HA -0.302 4.055 4.350 0.011 0.000 0.193 23 E C 2.039 178.628 176.600 -0.019 0.000 0.988 23 E CA 3.294 59.700 56.400 0.010 0.000 0.804 23 E CB -0.362 29.342 29.700 0.006 0.000 0.745 23 E HN -0.311 8.050 8.360 0.046 0.027 0.458 24 K N -2.650 117.717 120.400 -0.055 0.000 2.417 24 K HA -0.048 4.239 4.320 -0.054 0.000 0.196 24 K C 0.179 176.721 176.600 -0.097 0.000 1.023 24 K CA -0.161 56.076 56.287 -0.084 0.000 1.122 24 K CB 0.108 32.547 32.500 -0.102 0.000 0.850 24 K HN -0.695 7.409 8.250 -0.069 0.105 0.521 25 F N -0.637 119.134 119.950 -0.299 0.000 2.797 25 F HA -0.027 4.291 4.527 -0.348 0.000 0.302 25 F C -0.625 175.097 175.800 -0.130 0.000 1.130 25 F CA -1.928 55.903 58.000 -0.281 0.000 1.387 25 F CB 0.482 39.320 39.000 -0.270 0.000 1.107 25 F HN -0.700 7.390 8.300 0.032 0.229 0.577 26 K N -2.586 117.706 120.400 -0.180 0.000 3.069 26 K HA -0.353 3.874 4.320 -0.154 0.000 0.267 26 K C -0.559 175.810 176.600 -0.386 0.000 1.082 26 K CA 0.944 57.086 56.287 -0.242 0.000 0.782 26 K CB -2.239 30.133 32.500 -0.213 0.000 1.230 26 K HN -0.205 7.913 8.250 -0.088 0.080 0.488 27 G N -4.101 104.466 108.800 -0.388 0.000 2.613 27 G HA2 0.071 3.843 3.960 -0.314 0.000 0.208 27 G HA3 0.071 3.695 3.960 -0.561 0.000 0.208 27 G C -0.527 174.305 174.900 -0.114 0.000 1.318 27 G CA 0.295 45.181 45.100 -0.356 0.000 0.559 27 G HN -0.619 7.499 8.290 -0.251 0.022 1.015 28 R N 0.000 120.488 120.500 -0.020 0.000 2.786 28 R HA 0.000 4.431 4.340 0.050 -0.061 0.208 28 R CA 0.000 56.113 56.100 0.022 0.000 0.921 28 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 28 R HN 0.000 8.274 8.270 0.007 0.000 0.535