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 1kma_16_A DATA FIRST_RESID 1 DATA SEQUENCE FQGNPcEcPR ALHRVcGSDG NTYSNPcMLT cAKHEGNPDL VQVHEGPcDE DATA SEQUENCE HDHDF 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 F HA 0.000 4.538 4.527 0.018 0.000 0.279 1 F C 0.000 175.811 175.800 0.019 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 Q N 1.182 121.043 119.800 0.102 0.000 2.687 2 Q HA 0.122 4.788 4.340 0.106 -0.263 0.295 2 Q C -0.109 175.918 176.000 0.045 0.000 0.920 2 Q CA -0.221 55.630 55.803 0.080 0.000 0.766 2 Q CB 2.988 31.758 28.738 0.053 0.000 1.467 2 Q HN -0.329 7.979 8.270 0.064 0.000 0.415 3 G N 1.555 110.378 108.800 0.038 0.000 2.168 3 G HA2 -0.450 3.522 3.960 0.020 0.000 0.263 3 G HA3 -0.450 3.517 3.960 0.011 0.000 0.263 3 G C -1.264 173.643 174.900 0.012 0.000 0.977 3 G CA 0.937 46.049 45.100 0.020 0.000 0.659 3 G HN 0.693 9.011 8.290 0.048 0.000 0.533 4 N N -1.689 117.021 118.700 0.017 0.000 2.428 4 N HA 0.356 5.092 4.740 -0.007 0.000 0.249 4 N C -1.348 174.160 175.510 -0.002 0.000 1.092 4 N CA -0.391 52.659 53.050 -0.000 0.000 0.833 4 N CB 0.703 39.183 38.487 -0.012 0.000 1.575 4 N HN -0.004 8.328 8.380 0.035 0.070 0.476 5 P HA -0.122 4.315 4.420 0.028 0.000 0.214 5 P C -0.710 176.612 177.300 0.037 0.000 1.163 5 P CA 1.052 64.179 63.100 0.045 0.000 0.883 5 P CB 0.106 31.864 31.700 0.096 0.000 0.788 6 c N 1.160 119.784 118.600 0.039 0.000 2.225 6 c HA 0.072 4.660 4.570 0.031 0.000 0.328 6 c C -1.377 172.726 174.090 0.022 0.000 1.187 6 c CA -0.142 56.207 56.329 0.033 0.000 1.665 6 c CB -0.816 41.720 42.510 0.043 0.000 2.253 6 c HN 0.137 8.395 8.230 0.047 0.000 0.497 7 E N 3.842 124.051 120.200 0.015 0.000 4.230 7 E HA 0.159 4.515 4.350 0.010 0.000 0.216 7 E C -1.284 175.320 176.600 0.007 0.000 1.132 7 E CA -0.250 56.155 56.400 0.008 0.000 1.404 7 E CB 0.501 30.202 29.700 0.001 0.000 1.183 7 E HN 0.536 8.905 8.360 0.015 0.000 0.431 8 c N 0.999 119.607 118.600 0.012 0.000 3.171 8 c HA 0.527 5.100 4.570 0.005 0.000 0.308 8 c C -2.030 172.070 174.090 0.016 0.000 1.334 8 c CA -2.820 53.515 56.329 0.011 0.000 1.473 8 c CB 1.336 43.854 42.510 0.013 0.000 1.866 8 c HN -0.120 8.121 8.230 0.017 0.000 0.465 9 P HA 0.249 4.681 4.420 0.019 0.000 0.278 9 P C -0.704 176.615 177.300 0.031 0.000 1.266 9 P CA -0.643 62.469 63.100 0.020 0.000 0.807 9 P CB 0.921 32.630 31.700 0.015 0.000 1.094 10 R N -0.532 119.988 120.500 0.033 0.000 4.464 10 R HA -0.033 4.335 4.340 0.047 0.000 0.229 10 R C -0.894 175.436 176.300 0.049 0.000 1.916 10 R CA -1.194 54.930 56.100 0.041 0.000 1.601 10 R CB -2.189 28.130 30.300 0.033 0.000 1.315 10 R HN 0.390 8.676 8.270 0.027 0.000 0.725 11 A N -0.032 122.823 122.820 0.058 0.000 2.491 11 A HA -0.041 4.328 4.320 0.082 0.000 0.261 11 A C 0.198 177.851 177.584 0.116 0.000 1.101 11 A CA 0.047 52.138 52.037 0.089 0.000 0.772 11 A CB 0.466 19.517 19.000 0.086 0.000 1.043 11 A HN -0.421 7.662 8.150 0.050 0.097 0.501 12 L N 5.726 127.010 121.223 0.103 0.000 2.930 12 L HA -0.051 4.426 4.340 0.072 -0.093 0.250 12 L C 0.084 176.994 176.870 0.068 0.000 1.320 12 L CA -0.490 54.393 54.840 0.072 0.000 1.163 12 L CB -2.644 39.434 42.059 0.031 0.000 1.542 12 L HN 0.649 8.931 8.230 0.086 0.000 0.428 13 H N 2.571 121.656 119.070 0.025 0.000 3.198 13 H HA -0.047 4.518 4.556 0.016 0.000 0.255 13 H C -1.069 174.282 175.328 0.038 0.000 1.729 13 H CA -0.329 55.733 56.048 0.024 0.000 1.495 13 H CB -1.086 28.688 29.762 0.020 0.000 1.807 13 H HN -0.203 8.125 8.280 0.244 0.098 0.554 14 R N 1.985 122.517 120.500 0.052 0.000 2.623 14 R HA 0.034 4.630 4.340 0.104 -0.194 0.271 14 R C -0.588 175.764 176.300 0.087 0.000 1.043 14 R CA 1.780 57.923 56.100 0.072 0.000 1.083 14 R CB 0.489 30.812 30.300 0.038 0.000 0.974 14 R HN -0.377 7.852 8.270 -0.011 0.035 0.436 15 V N -6.913 113.081 119.914 0.132 0.000 3.216 15 V HA 0.374 4.674 4.120 0.111 -0.114 0.302 15 V C -2.604 173.616 176.094 0.210 0.000 1.286 15 V CA -2.093 60.299 62.300 0.153 0.000 1.048 15 V CB 3.688 35.607 31.823 0.160 0.000 1.081 15 V HN 0.475 8.760 8.190 0.158 0.000 0.442 16 c N 0.921 119.670 118.600 0.249 0.000 2.355 16 c HA 0.474 5.295 4.570 0.220 -0.119 0.332 16 c C -0.026 174.206 174.090 0.236 0.000 1.255 16 c CA -2.234 54.242 56.329 0.244 0.000 1.792 16 c CB 1.224 43.878 42.510 0.241 0.000 2.300 16 c HN 0.166 8.565 8.230 0.283 0.000 0.515 17 G N 3.743 112.704 108.800 0.268 0.000 2.462 17 G HA2 0.520 4.660 3.960 0.098 0.000 0.319 17 G HA3 0.520 4.636 3.960 0.260 0.000 0.319 17 G C -0.012 174.946 174.900 0.097 0.000 1.171 17 G CA -1.479 43.729 45.100 0.179 0.000 0.920 17 G HN 0.632 8.980 8.290 0.315 0.130 0.499 18 S N 0.522 116.245 115.700 0.039 0.000 2.400 18 S HA -0.408 4.038 4.470 -0.039 0.000 0.234 18 S C 0.426 175.028 174.600 0.003 0.000 1.049 18 S CA 3.011 61.209 58.200 -0.004 0.000 1.039 18 S CB 0.022 63.214 63.200 -0.014 0.000 0.856 18 S HN 0.011 8.336 8.310 0.025 0.000 0.465 19 D N -0.357 120.060 120.400 0.028 0.000 2.378 19 D HA -0.017 4.627 4.640 0.007 0.000 0.227 19 D C 0.804 177.114 176.300 0.016 0.000 1.012 19 D CA -0.007 54.004 54.000 0.019 0.000 0.905 19 D CB -0.418 40.397 40.800 0.026 0.000 0.895 19 D HN -0.321 8.079 8.370 0.051 0.000 0.532 20 G N -0.721 108.092 108.800 0.022 0.000 2.157 20 G HA2 -0.378 3.600 3.960 0.030 0.000 0.248 20 G HA3 -0.378 3.593 3.960 0.018 0.000 0.248 20 G C -0.565 174.356 174.900 0.034 0.000 0.979 20 G CA -0.022 45.094 45.100 0.027 0.000 0.650 20 G HN -0.100 8.099 8.290 0.025 0.105 0.529 21 N N 2.513 121.241 118.700 0.046 0.000 2.434 21 N HA -0.120 4.587 4.740 -0.056 0.000 0.273 21 N C -0.670 174.828 175.510 -0.021 0.000 1.210 21 N CA -0.110 52.939 53.050 -0.002 0.000 0.992 21 N CB -0.136 38.395 38.487 0.074 0.000 1.355 21 N HN -0.305 8.056 8.380 0.066 0.058 0.495 22 T N 6.734 121.248 114.554 -0.066 0.000 2.930 22 T HA 0.105 4.705 4.350 0.107 -0.186 0.306 22 T C -0.148 174.410 174.700 -0.237 0.000 1.045 22 T CA 1.892 63.977 62.100 -0.026 0.000 1.134 22 T CB 0.455 69.324 68.868 0.003 0.000 0.961 22 T HN -0.242 7.966 8.240 -0.053 0.000 0.545 23 Y N 4.031 124.357 120.300 0.043 0.000 2.536 23 Y HA 0.281 4.852 4.550 0.034 0.000 0.347 23 Y C 0.724 176.650 175.900 0.045 0.000 1.000 23 Y CA -1.418 56.706 58.100 0.040 0.000 1.051 23 Y CB 3.466 41.950 38.460 0.040 0.000 1.259 23 Y HN 0.672 8.994 8.280 0.251 0.109 0.468 24 S N 0.233 116.038 115.700 0.174 0.000 2.447 24 S HA -0.310 4.215 4.470 0.091 0.000 0.233 24 S C -1.127 173.559 174.600 0.143 0.000 1.006 24 S CA 2.415 60.688 58.200 0.123 0.000 0.957 24 S CB 0.031 63.287 63.200 0.093 0.000 0.773 24 S HN 0.478 8.891 8.310 0.173 0.000 0.507 25 N N -7.120 111.682 118.700 0.169 0.000 2.859 25 N HA 0.511 5.620 4.740 0.165 -0.270 0.250 25 N C -1.911 173.662 175.510 0.105 0.000 1.341 25 N CA -1.886 51.248 53.050 0.141 0.000 0.881 25 N CB 1.609 40.159 38.487 0.106 0.000 1.516 25 N HN -0.920 7.553 8.380 0.221 0.040 0.503 26 P HA -0.121 4.291 4.420 -0.015 0.000 0.226 26 P C 0.269 177.550 177.300 -0.030 0.000 1.153 26 P CA 2.083 65.188 63.100 0.007 0.000 0.777 26 P CB 0.149 31.859 31.700 0.017 0.000 0.794 27 c N -2.231 116.365 118.600 -0.007 0.000 2.453 27 c HA -0.295 4.267 4.570 -0.014 0.000 0.277 27 c C 1.975 176.059 174.090 -0.009 0.000 1.262 27 c CA 3.256 59.581 56.329 -0.007 0.000 1.718 27 c CB -1.455 41.057 42.510 0.003 0.000 2.031 27 c HN -0.083 8.178 8.230 0.011 -0.025 0.480 28 M N -0.149 119.464 119.600 0.021 0.000 2.149 28 M HA -0.314 4.197 4.480 0.052 0.000 0.261 28 M C 2.746 178.996 176.300 -0.084 0.000 1.064 28 M CA 3.300 58.630 55.300 0.049 0.000 1.102 28 M CB -0.911 31.785 32.600 0.160 0.000 1.369 28 M HN 0.188 8.866 8.290 0.046 -0.360 0.408 29 L N 0.951 121.985 121.223 -0.315 0.000 1.943 29 L HA -0.489 2.965 4.340 -1.477 0.000 0.215 29 L C 1.756 178.407 176.870 -0.365 0.000 1.074 29 L CA 4.030 58.414 54.840 -0.760 0.000 0.759 29 L CB -0.316 41.335 42.059 -0.679 0.000 0.888 29 L HN -0.098 8.035 8.230 -0.161 0.000 0.433 30 T N -0.385 114.053 114.554 -0.193 0.000 2.881 30 T HA -0.490 3.777 4.350 -0.139 0.000 0.270 30 T C 1.227 175.915 174.700 -0.020 0.000 1.068 30 T CA 4.704 66.746 62.100 -0.097 0.000 1.131 30 T CB 0.000 68.851 68.868 -0.029 0.000 0.871 30 T HN 0.100 8.136 8.240 -0.171 0.101 0.479 31 c N 1.633 120.224 118.600 -0.015 0.000 2.504 31 c HA -0.438 4.213 4.570 0.069 -0.039 0.285 31 c C 1.317 175.426 174.090 0.032 0.000 1.225 31 c CA 2.862 59.211 56.329 0.033 0.000 1.755 31 c CB -1.589 40.940 42.510 0.031 0.000 2.065 31 c HN 0.412 8.496 8.230 -0.042 0.121 0.452 32 A N 1.368 124.186 122.820 -0.002 0.000 1.909 32 A HA -0.531 3.816 4.320 0.044 0.000 0.221 32 A C 1.788 179.349 177.584 -0.037 0.000 1.223 32 A CA 3.198 55.237 52.037 0.003 0.000 0.658 32 A CB -1.172 17.840 19.000 0.020 0.000 0.831 32 A HN 0.076 8.213 8.150 -0.022 0.000 0.462 33 K N -0.898 119.442 120.400 -0.099 0.000 2.000 33 K HA -0.409 3.939 4.320 -0.132 -0.107 0.218 33 K C 2.991 179.519 176.600 -0.120 0.000 1.053 33 K CA 3.256 59.460 56.287 -0.138 0.000 0.946 33 K CB -0.003 32.380 32.500 -0.195 0.000 0.723 33 K HN 0.255 8.235 8.250 -0.138 0.188 0.446 34 H N -2.557 116.477 119.070 -0.060 0.000 2.491 34 H HA -0.196 4.332 4.556 -0.047 0.000 0.290 34 H C 2.003 177.314 175.328 -0.029 0.000 1.050 34 H CA 2.377 58.403 56.048 -0.037 0.000 1.309 34 H CB 0.096 29.853 29.762 -0.008 0.000 1.392 34 H HN -0.095 8.208 8.280 0.039 0.000 0.554 35 E N -1.520 118.732 120.200 0.088 0.000 2.008 35 E HA -0.134 4.340 4.350 0.207 0.000 0.191 35 E C 0.848 177.334 176.600 -0.190 0.000 0.986 35 E CA 1.310 57.759 56.400 0.080 0.000 0.807 35 E CB 1.351 31.115 29.700 0.107 0.000 0.766 35 E HN 0.005 8.160 8.360 0.069 0.246 0.450 36 G N -5.371 103.312 108.800 -0.196 0.000 5.070 36 G HA2 0.037 3.677 3.960 -0.535 0.000 0.249 36 G HA3 0.037 3.833 3.960 -0.274 0.000 0.249 36 G C -1.306 173.491 174.900 -0.172 0.000 0.931 36 G CA 0.330 45.243 45.100 -0.312 0.000 0.753 36 G HN 0.156 8.284 8.290 -0.091 0.108 0.320 37 N N 1.580 120.204 118.700 -0.127 0.000 2.757 37 N HA 0.523 5.218 4.740 -0.075 0.000 0.296 37 N C -1.405 174.040 175.510 -0.108 0.000 1.874 37 N CA -2.985 50.013 53.050 -0.087 0.000 0.885 37 N CB 0.410 38.874 38.487 -0.039 0.000 1.242 37 N HN -0.202 7.993 8.380 -0.131 0.107 0.488 38 P HA -0.095 4.230 4.420 -0.157 0.000 0.225 38 P C -0.087 177.155 177.300 -0.097 0.000 1.148 38 P CA 1.977 65.003 63.100 -0.123 0.000 0.779 38 P CB 0.326 31.960 31.700 -0.109 0.000 0.780 39 D N -2.802 117.554 120.400 -0.072 0.000 2.277 39 D HA -0.040 4.570 4.640 -0.050 0.000 0.208 39 D C -0.454 175.818 176.300 -0.046 0.000 0.962 39 D CA 1.527 55.496 54.000 -0.051 0.000 0.865 39 D CB 0.647 41.427 40.800 -0.034 0.000 0.939 39 D HN -0.029 8.250 8.370 -0.070 0.048 0.510 40 L N -0.655 120.535 121.223 -0.055 0.000 2.467 40 L HA -0.076 4.252 4.340 -0.020 0.000 0.270 40 L C -1.622 175.198 176.870 -0.083 0.000 1.205 40 L CA 1.204 56.011 54.840 -0.056 0.000 0.828 40 L CB 1.034 43.046 42.059 -0.080 0.000 1.101 40 L HN -0.478 7.532 8.230 -0.075 0.175 0.479 41 V N -4.582 115.288 119.914 -0.073 0.000 3.120 41 V HA 0.350 4.414 4.120 -0.092 0.000 0.303 41 V C -1.428 174.630 176.094 -0.061 0.000 1.238 41 V CA -2.804 59.453 62.300 -0.072 0.000 1.008 41 V CB 3.292 35.083 31.823 -0.053 0.000 1.064 41 V HN -0.590 7.569 8.190 -0.051 0.000 0.434 42 Q N 4.189 123.958 119.800 -0.052 0.000 2.641 42 Q HA -0.149 4.185 4.340 -0.009 0.000 0.225 42 Q C 0.626 176.629 176.000 0.005 0.000 1.309 42 Q CA 0.168 55.962 55.803 -0.016 0.000 0.935 42 Q CB -1.848 26.882 28.738 -0.013 0.000 1.557 42 Q HN 0.243 8.478 8.270 -0.058 0.000 0.563 43 V N 4.330 124.243 119.914 -0.002 0.000 2.252 43 V HA -0.275 3.818 4.120 -0.046 0.000 0.249 43 V C 0.101 176.215 176.094 0.034 0.000 1.056 43 V CA 2.054 64.328 62.300 -0.044 0.000 1.022 43 V CB -0.037 31.696 31.823 -0.150 0.000 0.641 43 V HN 0.160 8.321 8.190 -0.002 0.028 0.445 44 H N -6.745 112.335 119.070 0.017 0.000 2.917 44 H HA 0.245 4.810 4.556 0.014 0.000 0.269 44 H C -1.721 173.626 175.328 0.031 0.000 1.488 44 H CA -1.867 54.194 56.048 0.021 0.000 1.173 44 H CB 0.356 30.131 29.762 0.023 0.000 1.868 44 H HN -0.716 7.676 8.280 0.186 0.000 0.600 45 E N -0.277 119.966 120.200 0.071 0.000 4.347 45 E HA -0.090 4.309 4.350 0.082 0.000 0.570 45 E C 0.560 177.113 176.600 -0.079 0.000 0.612 45 E CA 0.776 57.178 56.400 0.004 0.000 3.726 45 E CB 0.772 30.461 29.700 -0.018 0.000 2.281 45 E HN 0.105 8.450 8.360 -0.024 0.000 0.382 46 G N -0.842 107.881 108.800 -0.128 0.000 3.265 46 G HA2 -0.257 3.643 3.960 -0.101 0.000 0.488 46 G HA3 -0.257 3.474 3.960 -0.382 0.000 0.488 46 G C -2.318 172.599 174.900 0.028 0.000 0.742 46 G CA -0.765 44.240 45.100 -0.158 0.000 0.841 46 G HN 0.237 8.489 8.290 -0.063 0.000 0.457 47 P HA 0.026 4.406 4.420 0.117 0.110 0.276 47 P C -1.314 176.051 177.300 0.108 0.000 1.230 47 P CA -0.634 62.519 63.100 0.089 0.000 0.776 47 P CB 0.826 32.559 31.700 0.055 0.000 0.888 48 c N 3.107 121.779 118.600 0.119 0.000 2.668 48 c HA -0.062 4.573 4.570 0.108 0.000 0.283 48 c C 0.819 174.950 174.090 0.068 0.000 1.317 48 c CA 1.217 57.605 56.329 0.098 0.000 1.696 48 c CB -0.114 42.447 42.510 0.084 0.000 2.138 48 c HN 0.271 8.572 8.230 0.119 0.000 0.520 49 D N 0.909 121.342 120.400 0.054 0.000 2.458 49 D HA -0.044 4.627 4.640 0.050 0.000 0.243 49 D C -1.542 174.796 176.300 0.063 0.000 1.146 49 D CA 1.653 55.682 54.000 0.049 0.000 0.877 49 D CB 0.794 41.610 40.800 0.027 0.000 1.176 49 D HN -0.155 8.245 8.370 0.050 0.000 0.461 50 E N 1.562 121.810 120.200 0.081 0.000 2.412 50 E HA 0.281 4.808 4.350 0.107 -0.112 0.279 50 E C -1.752 174.937 176.600 0.149 0.000 0.984 50 E CA -0.764 55.700 56.400 0.107 0.000 0.788 50 E CB 3.077 32.839 29.700 0.104 0.000 1.277 50 E HN 0.112 8.520 8.360 0.080 0.000 0.455 51 H N -0.401 118.703 119.070 0.057 0.000 2.707 51 H HA 0.018 4.578 4.556 0.005 0.000 0.180 51 H C -1.037 174.330 175.328 0.064 0.000 0.931 51 H CA 0.212 56.279 56.048 0.033 0.000 0.818 51 H CB 0.792 30.562 29.762 0.013 0.000 0.876 51 H HN 0.221 8.618 8.280 0.194 0.000 0.533 52 D N 1.377 121.924 120.400 0.245 0.000 2.478 52 D HA -0.178 4.577 4.640 0.192 0.000 0.234 52 D C -0.425 176.065 176.300 0.318 0.000 1.154 52 D CA 0.891 55.016 54.000 0.208 0.000 0.874 52 D CB 0.641 41.520 40.800 0.131 0.000 1.198 52 D HN -0.077 8.423 8.370 0.217 0.000 0.455 53 H N -0.327 118.785 119.070 0.070 0.000 3.407 53 H HA 0.222 4.819 4.556 0.068 0.000 0.222 53 H C -1.171 174.239 175.328 0.137 0.000 1.357 53 H CA -0.380 55.716 56.048 0.080 0.000 1.145 53 H CB 0.356 30.152 29.762 0.057 0.000 2.622 53 H HN 0.333 8.749 8.280 0.228 0.000 0.556 54 D N 0.380 120.853 120.400 0.121 0.000 2.371 54 D HA -0.017 4.688 4.640 0.109 0.000 0.242 54 D C 0.091 176.467 176.300 0.126 0.000 1.218 54 D CA 0.322 54.368 54.000 0.076 0.000 0.945 54 D CB 0.552 41.339 40.800 -0.021 0.000 1.137 54 D HN 0.044 8.462 8.370 0.081 0.000 0.464 55 F N 0.000 119.931 119.950 -0.032 0.000 2.286 55 F HA 0.000 4.490 4.527 -0.061 0.000 0.279 55 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 55 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 55 F HN 0.000 8.067 8.300 -0.389 0.000 0.574