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_A 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 4.540 4.480 0.100 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 L N -1.738 119.583 121.223 0.163 0.000 2.993 2 L HA -0.490 3.930 4.340 0.135 0.000 0.419 2 L C 0.497 177.420 176.870 0.088 0.000 3.281 2 L CA 2.831 57.740 54.840 0.115 0.000 2.356 2 L CB -0.755 41.342 42.059 0.063 0.000 2.614 2 L HN 0.560 8.961 8.230 0.285 0.000 0.822 3 E N -1.073 119.168 120.200 0.070 0.000 2.072 3 E HA -0.054 4.319 4.350 0.038 0.000 0.190 3 E C -0.492 176.143 176.600 0.057 0.000 0.982 3 E CA 2.189 58.619 56.400 0.050 0.000 0.803 3 E CB -0.782 28.940 29.700 0.036 0.000 0.755 3 E HN -0.313 8.024 8.360 0.065 0.062 0.453 4 P HA 0.100 4.554 4.420 0.057 0.000 0.272 4 P C -1.014 176.373 177.300 0.145 0.000 1.276 4 P CA 0.182 63.336 63.100 0.090 0.000 0.871 4 P CB 0.545 32.298 31.700 0.088 0.000 1.313 5 F N -0.223 119.728 119.950 0.001 0.000 2.539 5 F HA 0.244 4.772 4.527 0.002 0.000 0.277 5 F C 2.030 177.831 175.800 0.002 0.000 0.925 5 F CA 1.905 59.905 58.000 0.001 0.000 1.193 5 F CB 0.479 39.478 39.000 -0.001 0.000 1.128 5 F HN -0.575 7.867 8.300 0.236 0.000 0.740 6 Q N 1.491 121.355 119.800 0.108 0.000 2.248 6 Q HA -0.318 3.979 4.340 -0.072 0.000 0.208 6 Q C 1.776 177.727 176.000 -0.082 0.000 0.984 6 Q CA 3.339 59.134 55.803 -0.013 0.000 0.875 6 Q CB -0.802 27.971 28.738 0.059 0.000 0.910 6 Q HN 0.499 9.024 8.270 0.272 -0.092 0.433 7 I N -1.317 119.220 120.570 -0.055 0.000 2.830 7 I HA -0.275 3.874 4.170 -0.036 0.000 0.263 7 I C 0.868 176.932 176.117 -0.088 0.000 1.230 7 I CA 1.705 62.975 61.300 -0.049 0.000 1.480 7 I CB -0.306 37.684 38.000 -0.016 0.000 1.095 7 I HN -0.570 7.591 8.210 -0.013 0.041 0.455 8 L N 0.599 121.718 121.223 -0.173 0.000 2.102 8 L HA -0.273 3.996 4.340 -0.117 0.000 0.202 8 L C 1.198 177.943 176.870 -0.209 0.000 1.076 8 L CA 3.113 57.834 54.840 -0.198 0.000 0.761 8 L CB 0.158 42.044 42.059 -0.289 0.000 0.921 8 L HN 0.419 8.323 8.230 -0.222 0.193 0.444 9 S N 0.722 116.233 115.700 -0.316 0.000 2.353 9 S HA -0.420 3.942 4.470 -0.181 0.000 0.222 9 S C 2.230 176.791 174.600 -0.065 0.000 1.035 9 S CA 4.127 62.204 58.200 -0.206 0.000 1.025 9 S CB -0.241 62.816 63.200 -0.238 0.000 0.902 9 S HN -0.573 7.454 8.310 -0.471 0.000 0.440 10 I N 0.784 121.316 120.570 -0.063 0.000 2.113 10 I HA -0.517 3.667 4.170 0.023 0.000 0.238 10 I C 1.522 177.681 176.117 0.070 0.000 1.070 10 I CA 3.967 65.272 61.300 0.008 0.000 1.332 10 I CB -0.307 37.680 38.000 -0.022 0.000 1.044 10 I HN -0.574 7.574 8.210 -0.104 0.000 0.402 11 S N 0.252 115.961 115.700 0.016 0.000 2.378 11 S HA -0.437 4.055 4.470 0.036 0.000 0.229 11 S C 2.573 177.193 174.600 0.033 0.000 1.052 11 S CA 3.836 62.048 58.200 0.021 0.000 1.084 11 S CB -0.633 62.562 63.200 -0.010 0.000 0.950 11 S HN -0.484 7.814 8.310 -0.020 0.000 0.440 12 S N 0.966 116.676 115.700 0.017 0.000 2.370 12 S HA -0.247 4.218 4.470 -0.009 0.000 0.226 12 S C 1.750 176.379 174.600 0.047 0.000 1.033 12 S CA 3.211 61.419 58.200 0.013 0.000 1.011 12 S CB -0.394 62.801 63.200 -0.008 0.000 0.852 12 S HN -0.030 8.275 8.310 -0.010 -0.001 0.457 13 F N 3.732 123.656 119.950 -0.044 0.000 2.095 13 F HA -0.329 4.178 4.527 -0.033 0.000 0.298 13 F C 1.166 176.956 175.800 -0.016 0.000 1.104 13 F CA 3.623 61.603 58.000 -0.033 0.000 1.232 13 F CB -0.104 38.872 39.000 -0.040 0.000 0.987 13 F HN -0.910 7.422 8.300 0.212 0.095 0.475 14 I N -1.643 118.983 120.570 0.093 0.000 2.208 14 I HA -0.602 3.565 4.170 -0.005 0.000 0.245 14 I C 1.836 177.914 176.117 -0.065 0.000 1.097 14 I CA 4.124 65.429 61.300 0.009 0.000 1.363 14 I CB -0.311 37.728 38.000 0.066 0.000 1.051 14 I HN -0.283 8.047 8.210 0.201 0.000 0.413 15 L N -0.582 120.616 121.223 -0.041 0.000 2.056 15 L HA -0.469 3.871 4.340 -0.001 0.000 0.207 15 L C 1.757 178.606 176.870 -0.035 0.000 1.078 15 L CA 3.273 58.099 54.840 -0.024 0.000 0.749 15 L CB -0.311 41.738 42.059 -0.018 0.000 0.901 15 L HN -0.549 7.581 8.230 -0.016 0.091 0.433 16 S N 0.335 115.969 115.700 -0.111 0.000 2.359 16 S HA -0.509 3.959 4.470 -0.003 0.000 0.223 16 S C 2.096 176.635 174.600 -0.101 0.000 1.039 16 S CA 4.221 62.352 58.200 -0.115 0.000 1.042 16 S CB -0.199 62.849 63.200 -0.254 0.000 0.915 16 S HN 0.362 8.520 8.310 -0.132 0.072 0.439 17 A N 1.043 123.704 122.820 -0.265 0.000 1.972 17 A HA -0.195 4.040 4.320 -0.141 0.000 0.219 17 A C 1.923 179.522 177.584 0.025 0.000 1.169 17 A CA 2.997 54.938 52.037 -0.161 0.000 0.635 17 A CB -0.899 17.944 19.000 -0.262 0.000 0.810 17 A HN -0.451 7.434 8.150 -0.441 0.000 0.446 18 L N -0.584 120.649 121.223 0.017 0.000 1.994 18 L HA -0.355 4.022 4.340 0.062 0.000 0.208 18 L C 1.423 178.374 176.870 0.136 0.000 1.071 18 L CA 2.988 57.870 54.840 0.070 0.000 0.745 18 L CB -1.341 40.751 42.059 0.055 0.000 0.892 18 L HN -0.512 7.594 8.230 -0.036 0.102 0.431 19 H N -0.052 119.049 119.070 0.052 0.000 2.389 19 H HA -0.360 4.250 4.556 0.090 0.000 0.299 19 H C 2.226 177.632 175.328 0.130 0.000 1.081 19 H CA 3.827 59.919 56.048 0.073 0.000 1.345 19 H CB 0.717 30.482 29.762 0.006 0.000 1.393 19 H HN 0.239 8.636 8.280 0.195 0.000 0.520 20 F N 0.603 120.469 119.950 -0.139 0.000 2.065 20 F HA -0.455 3.928 4.527 -0.241 0.000 0.298 20 F C 1.615 177.373 175.800 -0.071 0.000 1.112 20 F CA 4.152 62.057 58.000 -0.157 0.000 1.212 20 F CB -0.072 38.866 39.000 -0.104 0.000 0.975 20 F HN 0.142 8.565 8.300 0.222 0.010 0.476 21 I N -2.161 118.468 120.570 0.099 0.000 2.233 21 I HA -0.562 3.587 4.170 -0.035 0.000 0.243 21 I C 1.406 177.504 176.117 -0.031 0.000 1.093 21 I CA 3.763 65.077 61.300 0.023 0.000 1.380 21 I CB -0.095 37.963 38.000 0.095 0.000 1.067 21 I HN -0.529 7.810 8.210 0.214 0.000 0.413 22 A N -0.590 122.240 122.820 0.016 0.000 2.076 22 A HA -0.271 4.066 4.320 0.029 0.000 0.220 22 A C 1.814 179.422 177.584 0.040 0.000 1.160 22 A CA 2.899 54.965 52.037 0.048 0.000 0.653 22 A CB -1.029 18.053 19.000 0.137 0.000 0.801 22 A HN 0.016 8.195 8.150 0.048 0.000 0.455 23 W N -1.636 119.470 121.300 -0.324 0.000 2.480 23 W HA -0.251 4.283 4.660 -0.210 0.000 0.299 23 W C 1.184 177.566 176.519 -0.228 0.000 1.187 23 W CA 2.556 59.691 57.345 -0.350 0.000 1.347 23 W CB 1.035 30.106 29.460 -0.649 0.000 1.121 23 W HN 0.298 8.277 8.180 -0.077 0.155 0.533 24 T N 1.039 115.470 114.554 -0.205 0.000 2.833 24 T HA -0.330 3.903 4.350 -0.195 0.000 0.269 24 T C 2.271 176.876 174.700 -0.158 0.000 1.054 24 T CA 4.952 66.930 62.100 -0.205 0.000 1.135 24 T CB -0.244 68.496 68.868 -0.213 0.000 0.869 24 T HN -0.556 7.548 8.240 -0.226 0.000 0.466 25 I N 0.803 121.293 120.570 -0.132 0.000 2.188 25 I HA -0.356 3.756 4.170 -0.097 0.000 0.237 25 I C 1.582 177.612 176.117 -0.145 0.000 1.073 25 I CA 4.082 65.318 61.300 -0.107 0.000 1.359 25 I CB -0.309 37.653 38.000 -0.063 0.000 1.083 25 I HN 0.102 8.228 8.210 -0.117 0.015 0.412 26 G N -1.661 107.043 108.800 -0.160 0.000 2.450 26 G HA2 -0.368 3.505 3.960 -0.145 0.000 0.220 26 G HA3 -0.368 3.484 3.960 -0.180 0.000 0.220 26 G C 1.222 175.941 174.900 -0.301 0.000 1.130 26 G CA 2.335 47.318 45.100 -0.194 0.000 0.760 26 G HN -0.319 7.894 8.290 -0.127 0.000 0.557 27 H N 3.115 121.854 119.070 -0.552 0.000 2.307 27 H HA -0.114 4.090 4.556 -0.587 0.000 0.303 27 H C 1.794 176.922 175.328 -0.333 0.000 1.073 27 H CA 3.146 58.839 56.048 -0.592 0.000 1.338 27 H CB 0.440 29.684 29.762 -0.863 0.000 1.389 27 H HN 0.040 7.954 8.280 -0.408 0.121 0.503 28 L N -2.169 118.884 121.223 -0.284 0.000 2.046 28 L HA -0.320 3.844 4.340 -0.293 0.000 0.208 28 L C 1.420 178.155 176.870 -0.225 0.000 1.077 28 L CA 2.806 57.499 54.840 -0.244 0.000 0.747 28 L CB -0.009 41.969 42.059 -0.135 0.000 0.896 28 L HN -0.318 7.680 8.230 -0.194 0.115 0.432 29 N N -2.784 115.800 118.700 -0.192 0.000 2.137 29 N HA -0.332 4.336 4.740 -0.121 0.000 0.190 29 N C 2.064 177.473 175.510 -0.168 0.000 1.017 29 N CA 2.754 55.714 53.050 -0.150 0.000 0.859 29 N CB 0.029 38.442 38.487 -0.124 0.000 1.002 29 N HN 0.132 8.283 8.380 -0.189 0.116 0.428 30 Q N -0.659 119.004 119.800 -0.227 0.000 2.045 30 Q HA -0.252 3.993 4.340 -0.158 0.000 0.206 30 Q C 2.252 178.134 176.000 -0.196 0.000 0.991 30 Q CA 2.590 58.265 55.803 -0.214 0.000 0.851 30 Q CB 0.048 28.618 28.738 -0.281 0.000 0.911 30 Q HN -0.633 7.375 8.270 -0.274 0.098 0.418 31 I N -3.261 117.162 120.570 -0.244 0.000 2.664 31 I HA -0.108 3.975 4.170 -0.145 0.000 0.291 31 I C -1.388 174.649 176.117 -0.135 0.000 1.120 31 I CA -0.719 60.473 61.300 -0.181 0.000 1.503 31 I CB -1.314 36.562 38.000 -0.208 0.000 1.506 31 I HN -0.577 7.433 8.210 -0.332 0.000 0.621 32 K N 2.952 123.285 120.400 -0.113 0.000 3.156 32 K HA 0.064 4.339 4.320 -0.075 0.000 0.253 32 K C -0.719 175.840 176.600 -0.070 0.000 2.437 32 K CA -0.096 56.140 56.287 -0.085 0.000 1.524 32 K CB 1.614 34.060 32.500 -0.089 0.000 2.703 32 K HN -0.326 7.784 8.250 -0.115 0.071 0.495 33 R N 0.000 120.456 120.500 -0.073 0.000 2.786 33 R HA 0.000 4.305 4.340 -0.058 0.000 0.208 33 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 33 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 33 R HN 0.000 8.219 8.270 -0.086 0.000 0.535