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 2kix_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLEPFQILSI SSFILSALHF IAWTIGHLNQ IKR 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 M HA 0.000 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.313 123.558 121.223 0.038 0.000 2.718 2 L HA 0.336 4.698 4.340 0.036 0.000 0.147 2 L C -0.315 176.583 176.870 0.047 0.000 1.748 2 L CA 1.564 56.434 54.840 0.051 0.000 2.748 2 L CB 1.106 43.219 42.059 0.091 0.000 2.984 2 L HN 0.718 8.975 8.230 0.045 0.000 0.700 3 E N -3.612 116.626 120.200 0.063 0.000 2.628 3 E HA 0.014 4.383 4.350 0.031 0.000 0.275 3 E C -0.976 175.653 176.600 0.049 0.000 1.118 3 E CA 0.307 56.732 56.400 0.043 0.000 1.989 3 E CB -0.516 29.202 29.700 0.030 0.000 2.738 3 E HN 0.145 8.560 8.360 0.092 0.000 1.053 4 P HA -0.123 4.322 4.420 0.042 0.000 0.212 4 P C 1.069 178.425 177.300 0.094 0.000 1.180 4 P CA 2.043 65.186 63.100 0.072 0.000 0.906 4 P CB -0.160 31.591 31.700 0.085 0.000 0.782 5 F N -2.136 117.815 119.950 0.002 0.000 2.558 5 F HA -0.038 4.492 4.527 0.005 0.000 0.298 5 F C 1.356 177.158 175.800 0.003 0.000 1.119 5 F CA 1.469 59.471 58.000 0.003 0.000 1.451 5 F CB -0.211 38.790 39.000 0.001 0.000 1.091 5 F HN -0.399 8.065 8.300 0.273 0.000 0.563 6 Q N 0.725 120.600 119.800 0.124 0.000 1.956 6 Q HA -0.386 4.036 4.340 0.137 0.000 0.208 6 Q C 2.254 178.196 176.000 -0.097 0.000 0.998 6 Q CA 3.246 59.079 55.803 0.050 0.000 0.855 6 Q CB -0.868 27.899 28.738 0.049 0.000 0.928 6 Q HN 0.166 8.396 8.270 0.161 0.137 0.418 7 I N -0.957 119.562 120.570 -0.084 0.000 2.479 7 I HA -0.386 3.746 4.170 -0.064 0.000 0.258 7 I C 1.183 177.195 176.117 -0.174 0.000 1.165 7 I CA 2.467 63.710 61.300 -0.095 0.000 1.422 7 I CB -0.357 37.605 38.000 -0.062 0.000 1.087 7 I HN -0.700 7.483 8.210 -0.044 0.000 0.441 8 L N -1.263 119.755 121.223 -0.341 0.000 2.044 8 L HA -0.368 3.799 4.340 -0.287 0.000 0.205 8 L C 1.246 177.867 176.870 -0.416 0.000 1.075 8 L CA 3.292 57.850 54.840 -0.470 0.000 0.747 8 L CB -0.522 41.007 42.059 -0.883 0.000 0.903 8 L HN -0.447 7.378 8.230 -0.378 0.178 0.435 9 S N -0.309 115.101 115.700 -0.483 0.000 2.382 9 S HA -0.300 4.102 4.470 -0.114 0.000 0.228 9 S C 2.319 176.899 174.600 -0.035 0.000 1.027 9 S CA 2.802 60.909 58.200 -0.156 0.000 0.991 9 S CB -0.171 63.042 63.200 0.022 0.000 0.823 9 S HN -0.420 7.487 8.310 -0.672 0.000 0.469 10 I N 2.204 122.746 120.570 -0.047 0.000 2.113 10 I HA -0.450 3.753 4.170 0.056 0.000 0.238 10 I C 2.066 178.230 176.117 0.078 0.000 1.070 10 I CA 1.412 62.729 61.300 0.028 0.000 1.332 10 I CB -1.935 36.063 38.000 -0.003 0.000 1.044 10 I HN -0.547 7.596 8.210 -0.098 0.008 0.402 11 S N -0.380 115.325 115.700 0.008 0.000 2.381 11 S HA -0.438 4.052 4.470 0.033 0.000 0.230 11 S C 2.592 177.213 174.600 0.034 0.000 1.052 11 S CA 3.854 62.062 58.200 0.014 0.000 1.068 11 S CB -0.498 62.685 63.200 -0.028 0.000 0.918 11 S HN -0.171 8.115 8.310 -0.040 0.000 0.448 12 S N 1.029 116.743 115.700 0.023 0.000 2.383 12 S HA -0.310 4.166 4.470 0.011 0.000 0.229 12 S C 1.896 176.545 174.600 0.082 0.000 1.030 12 S CA 3.166 61.388 58.200 0.036 0.000 1.002 12 S CB -0.206 63.012 63.200 0.031 0.000 0.829 12 S HN -0.425 7.875 8.310 -0.014 0.002 0.467 13 F N 4.404 124.345 119.950 -0.016 0.000 2.134 13 F HA -0.241 4.284 4.527 -0.002 0.000 0.299 13 F C 1.313 177.119 175.800 0.010 0.000 1.097 13 F CA 3.213 61.211 58.000 -0.004 0.000 1.264 13 F CB 0.112 39.108 39.000 -0.007 0.000 1.001 13 F HN -0.233 8.082 8.300 0.241 0.129 0.479 14 I N -1.581 118.999 120.570 0.016 0.000 2.163 14 I HA -0.472 3.625 4.170 -0.122 0.000 0.243 14 I C 1.927 177.985 176.117 -0.098 0.000 1.085 14 I CA 2.265 63.527 61.300 -0.064 0.000 1.347 14 I CB -1.579 36.437 38.000 0.028 0.000 1.044 14 I HN -0.429 7.796 8.210 0.156 0.079 0.408 15 L N -0.431 120.764 121.223 -0.046 0.000 2.083 15 L HA -0.380 3.967 4.340 0.011 0.000 0.209 15 L C 1.697 178.553 176.870 -0.024 0.000 1.083 15 L CA 3.600 58.433 54.840 -0.012 0.000 0.752 15 L CB -0.361 41.700 42.059 0.004 0.000 0.899 15 L HN -0.371 7.848 8.230 -0.018 0.000 0.433 16 S N 0.514 116.154 115.700 -0.099 0.000 2.365 16 S HA -0.484 3.957 4.470 -0.048 0.000 0.225 16 S C 1.918 176.469 174.600 -0.082 0.000 1.039 16 S CA 3.734 61.868 58.200 -0.109 0.000 1.033 16 S CB -0.418 62.668 63.200 -0.190 0.000 0.887 16 S HN 0.081 8.244 8.310 -0.115 0.079 0.447 17 A N 1.360 124.047 122.820 -0.221 0.000 1.930 17 A HA -0.049 4.260 4.320 -0.018 0.000 0.215 17 A C 1.834 179.444 177.584 0.043 0.000 1.176 17 A CA 2.531 54.505 52.037 -0.105 0.000 0.632 17 A CB -0.513 18.338 19.000 -0.247 0.000 0.819 17 A HN -0.487 7.430 8.150 -0.388 0.000 0.445 18 L N -0.421 120.810 121.223 0.012 0.000 2.079 18 L HA -0.363 4.000 4.340 0.038 0.000 0.210 18 L C 1.846 178.778 176.870 0.103 0.000 1.081 18 L CA 2.976 57.846 54.840 0.050 0.000 0.752 18 L CB -1.420 40.660 42.059 0.035 0.000 0.896 18 L HN 0.154 8.291 8.230 -0.049 0.063 0.433 19 H N 0.178 119.282 119.070 0.057 0.000 2.333 19 H HA -0.245 4.369 4.556 0.098 0.000 0.302 19 H C 2.113 177.533 175.328 0.153 0.000 1.075 19 H CA 4.392 60.493 56.048 0.089 0.000 1.348 19 H CB 0.645 30.432 29.762 0.041 0.000 1.393 19 H HN 0.298 8.587 8.280 0.202 0.112 0.509 20 F N 1.651 121.710 119.950 0.182 0.000 2.102 20 F HA -0.328 4.327 4.527 0.215 0.000 0.298 20 F C 1.880 177.738 175.800 0.096 0.000 1.105 20 F CA 3.542 61.631 58.000 0.149 0.000 1.239 20 F CB 0.121 39.172 39.000 0.085 0.000 0.991 20 F HN -0.467 8.098 8.300 0.442 0.000 0.474 21 I N -0.930 119.750 120.570 0.183 0.000 2.202 21 I HA -0.458 3.734 4.170 0.037 0.000 0.242 21 I C 1.485 177.583 176.117 -0.032 0.000 1.091 21 I CA 1.736 63.073 61.300 0.063 0.000 1.368 21 I CB -0.837 37.222 38.000 0.099 0.000 1.058 21 I HN 0.502 8.761 8.210 0.268 0.112 0.410 22 A N 0.012 122.822 122.820 -0.018 0.000 1.933 22 A HA -0.249 4.043 4.320 -0.046 0.000 0.218 22 A C 1.843 179.383 177.584 -0.072 0.000 1.175 22 A CA 3.046 55.056 52.037 -0.045 0.000 0.628 22 A CB -0.850 18.132 19.000 -0.030 0.000 0.814 22 A HN -0.088 7.962 8.150 0.017 0.110 0.444 23 W N -1.105 119.992 121.300 -0.339 0.000 2.358 23 W HA -0.392 4.103 4.660 -0.275 0.000 0.303 23 W C 1.803 178.177 176.519 -0.242 0.000 1.208 23 W CA 3.361 60.504 57.345 -0.337 0.000 1.274 23 W CB 0.324 29.515 29.460 -0.448 0.000 1.138 23 W HN 0.650 8.686 8.180 -0.041 0.119 0.515 24 T N 0.482 114.889 114.554 -0.245 0.000 2.833 24 T HA -0.346 3.811 4.350 -0.322 0.000 0.269 24 T C 2.019 176.598 174.700 -0.201 0.000 1.054 24 T CA 5.246 67.183 62.100 -0.273 0.000 1.135 24 T CB -0.224 68.494 68.868 -0.250 0.000 0.869 24 T HN -0.431 7.674 8.240 -0.225 0.000 0.466 25 I N 0.249 120.719 120.570 -0.167 0.000 2.270 25 I HA -0.282 3.822 4.170 -0.110 0.000 0.239 25 I C 2.167 178.181 176.117 -0.172 0.000 1.080 25 I CA 3.039 64.261 61.300 -0.131 0.000 1.383 25 I CB 0.024 37.970 38.000 -0.090 0.000 1.097 25 I HN -0.558 7.451 8.210 -0.154 0.109 0.420 26 G N -1.392 107.287 108.800 -0.202 0.000 2.432 26 G HA2 -0.343 3.507 3.960 -0.183 0.000 0.219 26 G HA3 -0.343 3.484 3.960 -0.222 0.000 0.219 26 G C 1.473 176.151 174.900 -0.370 0.000 1.135 26 G CA 2.017 46.973 45.100 -0.239 0.000 0.767 26 G HN 0.480 8.561 8.290 -0.177 0.103 0.550 27 H N 3.941 122.623 119.070 -0.646 0.000 2.390 27 H HA -0.305 3.744 4.556 -0.845 0.000 0.298 27 H C 1.731 176.819 175.328 -0.400 0.000 1.106 27 H CA 3.598 59.203 56.048 -0.738 0.000 1.297 27 H CB 0.139 29.340 29.762 -0.934 0.000 1.375 27 H HN 0.007 7.860 8.280 -0.509 0.121 0.509 28 L N -4.064 116.999 121.223 -0.267 0.000 2.081 28 L HA -0.289 3.946 4.340 -0.174 0.000 0.212 28 L C 1.194 177.911 176.870 -0.255 0.000 1.080 28 L CA 2.448 57.163 54.840 -0.208 0.000 0.754 28 L CB -0.741 41.247 42.059 -0.118 0.000 0.893 28 L HN -0.619 7.485 8.230 -0.195 0.009 0.433 29 N N -2.952 115.598 118.700 -0.251 0.000 2.137 29 N HA -0.355 4.292 4.740 -0.155 0.000 0.190 29 N C 1.786 177.155 175.510 -0.234 0.000 1.017 29 N CA 2.255 55.183 53.050 -0.204 0.000 0.859 29 N CB -0.049 38.330 38.487 -0.180 0.000 1.002 29 N HN -0.389 7.716 8.380 -0.255 0.122 0.428 30 Q N 0.055 119.645 119.800 -0.350 0.000 2.050 30 Q HA -0.185 4.017 4.340 -0.230 0.000 0.202 30 Q C 1.887 177.726 176.000 -0.268 0.000 0.980 30 Q CA 2.640 58.245 55.803 -0.329 0.000 0.840 30 Q CB 0.427 28.874 28.738 -0.486 0.000 0.898 30 Q HN -0.337 7.541 8.270 -0.455 0.119 0.424 31 I N -7.056 113.325 120.570 -0.315 0.000 2.664 31 I HA 0.073 4.157 4.170 -0.143 0.000 0.291 31 I C -1.107 174.931 176.117 -0.131 0.000 1.120 31 I CA -0.179 61.011 61.300 -0.183 0.000 1.503 31 I CB -1.999 35.911 38.000 -0.150 0.000 1.506 31 I HN -0.571 7.369 8.210 -0.452 0.000 0.621 32 K N 2.372 122.699 120.400 -0.121 0.000 3.157 32 K HA 0.091 4.367 4.320 -0.074 0.000 0.227 32 K C -0.521 176.034 176.600 -0.075 0.000 2.067 32 K CA -0.388 55.845 56.287 -0.090 0.000 1.439 32 K CB 2.177 34.619 32.500 -0.097 0.000 2.372 32 K HN -0.288 7.804 8.250 -0.132 0.078 0.557 33 R N 0.000 120.451 120.500 -0.082 0.000 2.786 33 R HA 0.000 4.300 4.340 -0.067 0.000 0.208 33 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 33 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 33 R HN 0.000 8.210 8.270 -0.100 0.000 0.535