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_C 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N -0.278 120.957 121.223 0.019 0.000 2.721 2 L HA 0.190 4.549 4.340 0.032 0.000 0.154 2 L C -0.409 176.492 176.870 0.053 0.000 1.831 2 L CA -0.270 54.596 54.840 0.043 0.000 2.816 2 L CB 0.475 42.578 42.059 0.074 0.000 3.008 2 L HN -0.435 7.802 8.230 0.010 0.000 0.696 3 E N -2.033 118.216 120.200 0.081 0.000 2.855 3 E HA 0.152 4.534 4.350 0.053 0.000 0.259 3 E C -1.091 175.567 176.600 0.096 0.000 1.390 3 E CA -1.975 54.472 56.400 0.078 0.000 1.069 3 E CB -1.310 28.437 29.700 0.077 0.000 1.172 3 E HN -0.027 8.395 8.360 0.103 0.000 0.668 4 P HA -0.092 4.360 4.420 0.053 0.000 0.231 4 P C -1.049 176.332 177.300 0.135 0.000 1.154 4 P CA 1.846 64.997 63.100 0.085 0.000 0.762 4 P CB -0.066 31.679 31.700 0.075 0.000 0.790 5 F N -1.145 118.806 119.950 0.001 0.000 2.289 5 F HA -0.004 4.524 4.527 0.002 0.000 0.280 5 F C 1.571 177.372 175.800 0.001 0.000 1.045 5 F CA 2.485 60.486 58.000 0.001 0.000 1.236 5 F CB 0.323 39.321 39.000 -0.002 0.000 1.116 5 F HN -0.671 7.624 8.300 0.248 0.153 0.550 6 Q N 0.626 120.397 119.800 -0.049 0.000 2.172 6 Q HA -0.264 3.847 4.340 -0.382 0.000 0.200 6 Q C 2.226 178.148 176.000 -0.129 0.000 0.964 6 Q CA 2.826 58.527 55.803 -0.170 0.000 0.855 6 Q CB -0.709 28.023 28.738 -0.010 0.000 0.918 6 Q HN -0.003 8.392 8.270 0.208 0.000 0.444 7 I N -0.857 119.679 120.570 -0.057 0.000 2.756 7 I HA -0.309 3.839 4.170 -0.037 0.000 0.262 7 I C 0.517 176.603 176.117 -0.053 0.000 1.225 7 I CA 2.148 63.426 61.300 -0.038 0.000 1.472 7 I CB -0.114 37.883 38.000 -0.005 0.000 1.094 7 I HN -0.542 7.642 8.210 -0.012 0.018 0.454 8 L N -0.153 121.015 121.223 -0.092 0.000 2.102 8 L HA -0.259 4.055 4.340 -0.044 0.000 0.202 8 L C 1.315 178.120 176.870 -0.109 0.000 1.076 8 L CA 3.180 57.968 54.840 -0.087 0.000 0.761 8 L CB 0.173 42.177 42.059 -0.092 0.000 0.921 8 L HN -0.707 7.277 8.230 -0.122 0.172 0.444 9 S N 0.619 116.198 115.700 -0.203 0.000 2.370 9 S HA -0.392 4.005 4.470 -0.123 0.000 0.226 9 S C 2.539 177.118 174.600 -0.036 0.000 1.033 9 S CA 4.403 62.509 58.200 -0.156 0.000 1.011 9 S CB -0.333 62.710 63.200 -0.262 0.000 0.852 9 S HN -0.572 7.550 8.310 -0.313 0.000 0.457 10 I N 1.299 121.838 120.570 -0.053 0.000 2.133 10 I HA -0.483 3.695 4.170 0.013 0.000 0.238 10 I C 1.561 177.728 176.117 0.083 0.000 1.074 10 I CA 4.109 65.413 61.300 0.008 0.000 1.342 10 I CB -0.295 37.682 38.000 -0.037 0.000 1.053 10 I HN -0.403 7.744 8.210 -0.099 0.003 0.404 11 S N -0.239 115.481 115.700 0.033 0.000 2.378 11 S HA -0.485 4.015 4.470 0.050 0.000 0.229 11 S C 2.511 177.142 174.600 0.051 0.000 1.052 11 S CA 4.019 62.242 58.200 0.039 0.000 1.084 11 S CB -0.661 62.547 63.200 0.013 0.000 0.950 11 S HN -0.509 7.801 8.310 0.000 0.000 0.440 12 S N 1.283 117.005 115.700 0.036 0.000 2.368 12 S HA -0.291 4.179 4.470 0.000 0.000 0.225 12 S C 1.856 176.484 174.600 0.046 0.000 1.030 12 S CA 3.007 61.220 58.200 0.021 0.000 0.999 12 S CB -0.199 63.000 63.200 -0.002 0.000 0.844 12 S HN -0.117 8.203 8.310 0.016 0.000 0.459 13 F N 3.673 123.597 119.950 -0.044 0.000 2.095 13 F HA -0.306 4.199 4.527 -0.037 0.000 0.298 13 F C 1.513 177.304 175.800 -0.014 0.000 1.104 13 F CA 3.678 61.657 58.000 -0.035 0.000 1.232 13 F CB 0.137 39.110 39.000 -0.045 0.000 0.987 13 F HN -0.066 8.166 8.300 0.211 0.195 0.475 14 I N -1.677 119.015 120.570 0.204 0.000 2.264 14 I HA -0.596 3.653 4.170 0.132 0.000 0.248 14 I C 1.731 177.841 176.117 -0.013 0.000 1.111 14 I CA 4.129 65.491 61.300 0.103 0.000 1.382 14 I CB -0.342 37.731 38.000 0.121 0.000 1.060 14 I HN 0.320 8.698 8.210 0.281 0.000 0.418 15 L N -0.387 120.829 121.223 -0.013 0.000 2.044 15 L HA -0.452 3.900 4.340 0.019 0.000 0.205 15 L C 1.671 178.521 176.870 -0.032 0.000 1.075 15 L CA 3.321 58.156 54.840 -0.008 0.000 0.747 15 L CB -0.291 41.764 42.059 -0.007 0.000 0.903 15 L HN -0.501 7.627 8.230 0.010 0.109 0.435 16 S N 0.055 115.684 115.700 -0.118 0.000 2.372 16 S HA -0.525 3.910 4.470 -0.058 0.000 0.227 16 S C 2.134 176.680 174.600 -0.091 0.000 1.044 16 S CA 3.936 62.053 58.200 -0.138 0.000 1.050 16 S CB -0.282 62.743 63.200 -0.291 0.000 0.901 16 S HN 0.353 8.475 8.310 -0.135 0.106 0.447 17 A N 0.976 123.666 122.820 -0.216 0.000 1.873 17 A HA -0.185 4.094 4.320 -0.068 0.000 0.215 17 A C 1.613 179.239 177.584 0.069 0.000 1.186 17 A CA 2.853 54.833 52.037 -0.095 0.000 0.616 17 A CB -0.706 18.193 19.000 -0.169 0.000 0.823 17 A HN -0.599 7.333 8.150 -0.367 -0.002 0.442 18 L N -0.709 120.542 121.223 0.046 0.000 2.013 18 L HA -0.472 3.911 4.340 0.071 0.000 0.212 18 L C 1.307 178.250 176.870 0.121 0.000 1.073 18 L CA 3.009 57.897 54.840 0.080 0.000 0.753 18 L CB -0.823 41.276 42.059 0.067 0.000 0.890 18 L HN -0.572 7.657 8.230 -0.001 0.000 0.432 19 H N -0.731 118.372 119.070 0.054 0.000 2.387 19 H HA -0.359 4.247 4.556 0.084 0.000 0.299 19 H C 2.154 177.559 175.328 0.128 0.000 1.090 19 H CA 4.123 60.214 56.048 0.072 0.000 1.332 19 H CB 0.591 30.359 29.762 0.009 0.000 1.386 19 H HN 0.170 8.570 8.280 0.199 0.000 0.516 20 F N 0.732 120.670 119.950 -0.021 0.000 2.069 20 F HA -0.415 4.081 4.527 -0.052 0.000 0.298 20 F C 1.653 177.449 175.800 -0.007 0.000 1.113 20 F CA 3.765 61.744 58.000 -0.035 0.000 1.214 20 F CB -0.071 38.914 39.000 -0.024 0.000 0.978 20 F HN -0.335 8.071 8.300 0.308 0.079 0.474 21 I N -1.476 119.132 120.570 0.064 0.000 2.090 21 I HA -0.682 3.428 4.170 -0.100 0.000 0.236 21 I C 1.575 177.636 176.117 -0.092 0.000 1.064 21 I CA 4.244 65.526 61.300 -0.030 0.000 1.324 21 I CB -0.294 37.745 38.000 0.064 0.000 1.044 21 I HN -0.118 8.222 8.210 0.217 0.000 0.399 22 A N -1.012 121.781 122.820 -0.045 0.000 2.042 22 A HA -0.342 3.954 4.320 -0.040 0.000 0.222 22 A C 1.924 179.467 177.584 -0.068 0.000 1.167 22 A CA 2.941 54.952 52.037 -0.043 0.000 0.649 22 A CB -1.095 17.908 19.000 0.004 0.000 0.809 22 A HN -0.185 7.962 8.150 -0.005 0.000 0.457 23 W N -2.670 118.398 121.300 -0.387 0.000 2.409 23 W HA -0.271 4.214 4.660 -0.292 0.000 0.299 23 W C 1.136 177.493 176.519 -0.271 0.000 1.203 23 W CA 2.595 59.707 57.345 -0.388 0.000 1.298 23 W CB 0.319 29.435 29.460 -0.573 0.000 1.127 23 W HN 0.046 8.013 8.180 -0.116 0.143 0.528 24 T N 1.346 115.741 114.554 -0.264 0.000 2.821 24 T HA -0.287 3.904 4.350 -0.264 0.000 0.267 24 T C 1.939 176.524 174.700 -0.192 0.000 1.046 24 T CA 4.831 66.775 62.100 -0.259 0.000 1.139 24 T CB -0.136 68.574 68.868 -0.264 0.000 0.871 24 T HN -0.289 7.699 8.240 -0.282 0.083 0.454 25 I N 0.989 121.459 120.570 -0.167 0.000 2.296 25 I HA -0.235 3.866 4.170 -0.117 0.000 0.242 25 I C 1.550 177.566 176.117 -0.169 0.000 1.087 25 I CA 2.487 63.708 61.300 -0.132 0.000 1.393 25 I CB -0.304 37.642 38.000 -0.090 0.000 1.093 25 I HN -0.182 7.922 8.210 -0.160 0.011 0.421 26 G N -1.524 107.161 108.800 -0.192 0.000 2.422 26 G HA2 -0.364 3.495 3.960 -0.168 0.000 0.218 26 G HA3 -0.364 3.474 3.960 -0.204 0.000 0.218 26 G C 1.208 175.906 174.900 -0.335 0.000 1.146 26 G CA 2.304 47.271 45.100 -0.221 0.000 0.769 26 G HN 0.010 8.096 8.290 -0.170 0.102 0.547 27 H N 3.034 121.748 119.070 -0.593 0.000 2.363 27 H HA -0.168 3.992 4.556 -0.659 0.000 0.301 27 H C 1.643 176.751 175.328 -0.366 0.000 1.074 27 H CA 3.201 58.858 56.048 -0.651 0.000 1.354 27 H CB 0.672 29.869 29.762 -0.941 0.000 1.397 27 H HN -0.160 7.729 8.280 -0.453 0.120 0.516 28 L N -0.898 120.155 121.223 -0.283 0.000 2.079 28 L HA -0.248 3.950 4.340 -0.238 0.000 0.210 28 L C 1.594 178.321 176.870 -0.238 0.000 1.081 28 L CA 2.800 57.503 54.840 -0.228 0.000 0.752 28 L CB -0.050 41.931 42.059 -0.129 0.000 0.896 28 L HN -0.484 7.620 8.230 -0.210 0.000 0.433 29 N N -2.504 116.063 118.700 -0.221 0.000 2.205 29 N HA -0.260 4.396 4.740 -0.139 0.000 0.186 29 N C 1.980 177.370 175.510 -0.200 0.000 1.015 29 N CA 2.652 55.597 53.050 -0.176 0.000 0.862 29 N CB -0.584 37.813 38.487 -0.150 0.000 0.986 29 N HN -0.197 8.036 8.380 -0.224 0.013 0.429 30 Q N -0.417 119.212 119.800 -0.286 0.000 2.020 30 Q HA -0.229 3.992 4.340 -0.199 0.000 0.202 30 Q C 2.249 178.108 176.000 -0.236 0.000 0.982 30 Q CA 2.493 58.132 55.803 -0.273 0.000 0.838 30 Q CB 0.310 28.817 28.738 -0.384 0.000 0.899 30 Q HN -0.509 7.412 8.270 -0.360 0.133 0.423 31 I N -1.838 118.563 120.570 -0.282 0.000 3.525 31 I HA -0.010 4.067 4.170 -0.154 0.000 0.311 31 I C -1.222 174.814 176.117 -0.135 0.000 1.329 31 I CA 0.114 61.301 61.300 -0.189 0.000 1.382 31 I CB -1.424 36.461 38.000 -0.191 0.000 1.328 31 I HN -0.473 7.503 8.210 -0.388 0.000 0.493 32 K N 1.928 122.254 120.400 -0.122 0.000 2.240 32 K HA -0.011 4.259 4.320 -0.084 0.000 0.202 32 K C 0.433 176.991 176.600 -0.070 0.000 1.053 32 K CA 0.377 56.610 56.287 -0.091 0.000 0.973 32 K CB 1.202 33.647 32.500 -0.091 0.000 0.924 32 K HN -0.204 7.862 8.250 -0.133 0.104 0.477 33 R N 0.000 120.458 120.500 -0.069 0.000 2.786 33 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 33 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 33 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 33 R HN 0.000 8.221 8.270 -0.081 0.000 0.535