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 1kj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 4.698 4.640 0.097 0.000 0.175 1 D C 0.000 176.360 176.300 0.101 0.000 2.045 1 D CA 0.000 54.049 54.000 0.082 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 H N 4.051 123.136 119.070 0.024 0.000 3.191 2 H HA -0.233 4.452 4.556 -0.013 -0.137 0.261 2 H C -0.794 174.547 175.328 0.022 0.000 1.013 2 H CA 0.831 56.881 56.048 0.004 0.000 1.457 2 H CB -0.202 29.552 29.762 -0.013 0.000 1.535 2 H HN 0.167 8.572 8.280 0.208 0.000 0.518 3 Y N 7.896 127.976 120.300 -0.366 0.000 2.511 3 Y HA -0.180 4.216 4.550 -0.256 0.000 0.347 3 Y C -0.908 174.636 175.900 -0.594 0.000 1.257 3 Y CA 0.830 58.715 58.100 -0.358 0.000 1.469 3 Y CB 1.112 39.456 38.460 -0.193 0.000 1.353 3 Y HN -0.585 7.722 8.280 0.044 0.000 0.617 4 N N 1.855 120.318 118.700 -0.395 0.000 2.454 4 N HA -0.172 4.375 4.740 -0.321 0.000 0.285 4 N C -0.847 174.656 175.510 -0.013 0.000 1.233 4 N CA 1.454 54.365 53.050 -0.232 0.000 1.036 4 N CB -1.355 37.012 38.487 -0.200 0.000 1.423 4 N HN 0.324 8.197 8.380 -0.846 0.000 0.495 5 c N 2.650 121.220 118.600 -0.050 0.000 2.877 5 c HA 0.095 4.701 4.570 0.061 0.000 0.273 5 c C 0.864 175.003 174.090 0.081 0.000 1.717 5 c CA 0.679 57.043 56.329 0.059 0.000 1.786 5 c CB 0.791 43.356 42.510 0.092 0.000 1.687 5 c HN -0.001 8.081 8.230 -0.220 0.016 0.748 6 V N 0.387 120.389 119.914 0.147 0.000 2.546 6 V HA -0.425 3.958 4.120 0.065 -0.224 0.254 6 V C 1.381 177.517 176.094 0.071 0.000 1.076 6 V CA 2.664 65.023 62.300 0.099 0.000 1.087 6 V CB 0.005 31.888 31.823 0.101 0.000 0.674 6 V HN 0.133 8.492 8.190 0.281 0.000 0.470 7 S N -0.697 115.045 115.700 0.071 0.000 2.368 7 S HA -0.338 4.157 4.470 0.042 0.000 0.226 7 S C 1.026 175.643 174.600 0.028 0.000 1.044 7 S CA 2.988 61.211 58.200 0.039 0.000 1.062 7 S CB -0.125 63.081 63.200 0.010 0.000 0.931 7 S HN 0.259 8.577 8.310 0.087 0.044 0.440 8 S N -2.047 113.670 115.700 0.028 0.000 2.475 8 S HA 0.062 4.544 4.470 0.020 0.000 0.224 8 S C -0.403 174.213 174.600 0.027 0.000 1.042 8 S CA 0.915 59.130 58.200 0.025 0.000 0.935 8 S CB 1.781 64.996 63.200 0.025 0.000 0.801 8 S HN -0.615 7.714 8.310 0.032 0.000 0.509 9 G N 0.200 109.019 108.800 0.031 0.000 2.812 9 G HA2 -0.081 3.894 3.960 0.026 0.000 0.232 9 G HA3 -0.081 3.895 3.960 0.026 0.000 0.232 9 G C -2.028 172.888 174.900 0.026 0.000 2.283 9 G CA 0.030 45.147 45.100 0.028 0.000 0.929 9 G HN -0.369 7.943 8.290 0.037 0.000 0.471 10 G N -2.304 106.515 108.800 0.032 0.000 2.685 10 G HA2 0.725 4.710 3.960 0.012 0.000 0.298 10 G HA3 0.725 4.761 3.960 0.030 -0.059 0.298 10 G C -2.773 172.138 174.900 0.019 0.000 1.277 10 G CA -1.470 43.644 45.100 0.024 0.000 0.986 10 G HN -0.512 7.799 8.290 0.043 0.005 0.487 11 Q N -2.627 117.169 119.800 -0.007 0.000 2.482 11 Q HA 0.456 4.782 4.340 -0.023 0.000 0.286 11 Q C -1.835 174.118 176.000 -0.078 0.000 1.007 11 Q CA -0.657 55.125 55.803 -0.035 0.000 0.801 11 Q CB 4.670 33.383 28.738 -0.042 0.000 1.455 11 Q HN 0.065 8.326 8.270 -0.014 0.000 0.398 12 c N 2.092 120.607 118.600 -0.141 0.000 2.330 12 c HA 0.645 5.305 4.570 -0.190 -0.203 0.344 12 c C -0.235 173.702 174.090 -0.254 0.000 1.273 12 c CA -1.234 54.952 56.329 -0.238 0.000 1.879 12 c CB -0.749 41.473 42.510 -0.480 0.000 2.376 12 c HN 0.437 8.586 8.230 -0.134 0.000 0.534 13 L N 2.239 123.324 121.223 -0.231 0.000 2.410 13 L HA 0.437 4.552 4.340 -0.376 0.000 0.270 13 L C 0.141 176.905 176.870 -0.178 0.000 0.983 13 L CA -0.775 53.920 54.840 -0.241 0.000 0.822 13 L CB 3.993 45.986 42.059 -0.109 0.000 1.285 13 L HN -0.058 8.063 8.230 -0.182 0.000 0.409 14 Y N 1.189 121.522 120.300 0.056 0.000 2.315 14 Y HA -0.014 4.807 4.550 0.071 -0.229 0.288 14 Y C -0.116 175.801 175.900 0.029 0.000 1.154 14 Y CA 1.820 59.953 58.100 0.055 0.000 1.229 14 Y CB 0.106 38.600 38.460 0.057 0.000 0.980 14 Y HN 0.378 8.343 8.280 -0.525 0.000 0.540 15 S N -2.110 113.674 115.700 0.141 0.000 2.718 15 S HA 0.115 4.635 4.470 0.085 0.000 0.300 15 S C -1.333 173.286 174.600 0.032 0.000 1.117 15 S CA -1.181 57.068 58.200 0.081 0.000 1.002 15 S CB 1.431 64.675 63.200 0.074 0.000 1.092 15 S HN -0.762 7.589 8.310 0.118 0.030 0.542 16 A N 0.315 123.148 122.820 0.022 0.000 2.547 16 A HA -0.126 4.194 4.320 -0.001 0.000 0.233 16 A C 0.140 177.719 177.584 -0.008 0.000 1.067 16 A CA 0.766 52.806 52.037 0.004 0.000 0.763 16 A CB 0.419 19.422 19.000 0.005 0.000 1.007 16 A HN 0.025 8.192 8.150 0.028 0.000 0.506 17 c N 1.773 120.363 118.600 -0.017 0.000 2.465 17 c HA -0.108 4.441 4.570 -0.035 0.000 0.402 17 c C 0.431 174.503 174.090 -0.030 0.000 1.448 17 c CA -0.827 55.487 56.329 -0.026 0.000 1.589 17 c CB -2.112 40.386 42.510 -0.020 0.000 2.535 17 c HN 0.369 8.589 8.230 -0.016 0.000 0.600 18 P HA -0.068 4.326 4.420 -0.044 0.000 0.207 18 P C 0.378 177.617 177.300 -0.101 0.000 1.212 18 P CA 0.524 63.586 63.100 -0.063 0.000 0.914 18 P CB 0.546 32.204 31.700 -0.070 0.000 0.750 19 I N -1.825 118.640 120.570 -0.175 0.000 3.434 19 I HA -0.155 3.793 4.170 -0.371 0.000 0.212 19 I C 1.774 177.749 176.117 -0.235 0.000 1.348 19 I CA -0.253 60.835 61.300 -0.354 0.000 0.948 19 I CB 1.093 38.767 38.000 -0.543 0.000 1.607 19 I HN -0.386 7.729 8.210 -0.158 0.000 0.907 20 F N -0.203 119.743 119.950 -0.007 0.000 2.818 20 F HA 0.189 4.712 4.527 -0.008 0.000 0.303 20 F C -0.748 175.046 175.800 -0.011 0.000 1.250 20 F CA -1.924 56.071 58.000 -0.008 0.000 1.409 20 F CB -2.516 36.480 39.000 -0.006 0.000 1.183 20 F HN 0.108 7.515 8.300 -1.489 0.000 0.534 21 T N -0.246 114.402 114.554 0.157 0.000 2.865 21 T HA 0.025 4.482 4.350 0.178 0.000 0.302 21 T C -1.213 173.526 174.700 0.065 0.000 1.078 21 T CA -1.187 60.983 62.100 0.117 0.000 0.942 21 T CB 0.970 69.862 68.868 0.039 0.000 1.387 21 T HN -0.388 7.748 8.240 0.036 0.126 0.557 22 K N -0.612 119.805 120.400 0.028 0.000 2.565 22 K HA 0.218 4.539 4.320 0.002 0.000 0.251 22 K C -2.537 174.044 176.600 -0.032 0.000 0.956 22 K CA -1.503 54.784 56.287 0.000 0.000 0.809 22 K CB 2.386 34.886 32.500 -0.000 0.000 1.267 22 K HN -0.062 8.202 8.250 0.024 0.000 0.438 23 I N 4.825 125.368 120.570 -0.044 0.000 2.452 23 I HA -0.009 4.272 4.170 -0.079 -0.158 0.287 23 I C -0.522 175.525 176.117 -0.115 0.000 1.079 23 I CA 0.473 61.728 61.300 -0.074 0.000 1.387 23 I CB 0.471 38.434 38.000 -0.062 0.000 1.404 23 I HN 0.558 8.748 8.210 -0.032 0.000 0.522 24 Q N 8.181 127.871 119.800 -0.184 0.000 2.159 24 Q HA 0.108 4.316 4.340 -0.220 0.000 0.194 24 Q C -0.356 175.418 176.000 -0.376 0.000 0.968 24 Q CA 1.271 56.895 55.803 -0.298 0.000 0.837 24 Q CB 1.389 29.871 28.738 -0.427 0.000 0.920 24 Q HN 0.325 8.489 8.270 -0.176 0.000 0.485 25 G N -2.766 105.778 108.800 -0.428 0.000 3.195 25 G HA2 0.363 4.186 3.960 -0.229 0.000 0.217 25 G HA3 0.363 4.070 3.960 -0.422 0.000 0.217 25 G C -2.245 172.572 174.900 -0.139 0.000 1.166 25 G CA -0.853 44.061 45.100 -0.311 0.000 0.812 25 G HN -0.721 7.327 8.290 -0.404 0.000 0.617 26 T N -2.306 112.218 114.554 -0.051 0.000 2.885 26 T HA 0.348 4.671 4.350 -0.045 0.000 0.285 26 T C -1.310 173.390 174.700 0.001 0.000 1.019 26 T CA -1.564 60.525 62.100 -0.019 0.000 1.010 26 T CB 2.408 71.285 68.868 0.014 0.000 1.022 26 T HN -0.273 7.959 8.240 -0.014 0.000 0.466 27 c N 3.768 122.324 118.600 -0.074 0.000 7.509 27 c HA -0.045 4.549 4.570 0.039 0.000 0.261 27 c C 0.628 174.663 174.090 -0.093 0.000 1.443 27 c CA 1.341 57.582 56.329 -0.146 0.000 1.887 27 c CB -0.460 41.731 42.510 -0.530 0.000 1.865 27 c HN 0.516 8.573 8.230 -0.106 0.109 0.374 28 Y N -0.113 120.236 120.300 0.082 0.000 2.527 28 Y HA -0.143 4.448 4.550 0.069 0.000 0.461 28 Y C 1.952 177.896 175.900 0.073 0.000 1.330 28 Y CA 0.521 58.663 58.100 0.071 0.000 2.062 28 Y CB -0.427 38.072 38.460 0.065 0.000 1.757 28 Y HN -0.309 7.493 8.280 -0.797 0.000 0.696 29 R N -1.298 119.362 120.500 0.266 0.000 2.117 29 R HA -0.356 4.061 4.340 0.128 0.000 0.243 29 R C 0.544 176.923 176.300 0.131 0.000 1.143 29 R CA 2.268 58.461 56.100 0.155 0.000 0.968 29 R CB 0.038 30.409 30.300 0.118 0.000 0.863 29 R HN 0.259 8.715 8.270 0.311 0.000 0.444 30 G N -4.939 103.958 108.800 0.161 0.000 4.254 30 G HA2 -0.107 3.913 3.960 0.099 0.000 0.221 30 G HA3 -0.107 3.910 3.960 0.094 0.000 0.221 30 G C -0.673 174.314 174.900 0.146 0.000 0.838 30 G CA -0.348 44.824 45.100 0.120 0.000 1.093 30 G HN -0.259 8.148 8.290 0.228 0.020 0.761 31 K N -0.766 119.772 120.400 0.230 0.000 2.314 31 K HA 0.018 4.460 4.320 0.203 0.000 0.198 31 K C -1.212 175.609 176.600 0.370 0.000 1.045 31 K CA 0.824 57.285 56.287 0.290 0.000 0.988 31 K CB 0.451 33.153 32.500 0.337 0.000 0.783 31 K HN -0.136 8.284 8.250 0.283 0.000 0.484 32 A N -3.234 119.745 122.820 0.265 0.000 2.414 32 A HA 0.343 4.827 4.320 0.087 -0.112 0.306 32 A C -2.232 175.323 177.584 -0.049 0.000 1.054 32 A CA -1.364 50.705 52.037 0.053 0.000 0.724 32 A CB 2.719 21.631 19.000 -0.147 0.000 1.267 32 A HN -0.597 7.712 8.150 0.265 0.000 0.418 33 K N 0.268 120.630 120.400 -0.063 0.000 2.159 33 K HA 0.450 4.734 4.320 -0.060 0.000 0.266 33 K C -0.857 175.683 176.600 -0.100 0.000 0.975 33 K CA -2.215 54.031 56.287 -0.068 0.000 0.865 33 K CB 1.314 33.788 32.500 -0.043 0.000 1.087 33 K HN 0.229 8.447 8.250 -0.055 0.000 0.446 34 c N 3.411 121.955 118.600 -0.093 0.000 2.499 34 c HA 0.191 4.841 4.570 -0.076 -0.126 0.386 34 c C -1.071 172.971 174.090 -0.079 0.000 1.293 34 c CA -0.693 55.590 56.329 -0.075 0.000 1.884 34 c CB -1.685 40.803 42.510 -0.037 0.000 2.509 34 c HN 0.178 8.244 8.230 -0.089 0.111 0.566 35 c N 9.196 127.762 118.600 -0.056 0.000 2.707 35 c HA 0.615 5.281 4.570 -0.057 -0.130 0.313 35 c C -2.251 171.826 174.090 -0.021 0.000 1.209 35 c CA -1.601 54.700 56.329 -0.045 0.000 1.635 35 c CB 3.277 45.761 42.510 -0.043 0.000 2.206 35 c HN 0.420 8.620 8.230 -0.051 0.000 0.485 36 K N 0.000 120.394 120.400 -0.009 0.000 2.780 36 K HA 0.000 4.328 4.320 0.014 0.000 0.191 36 K CA 0.000 56.294 56.287 0.012 0.000 0.838 36 K CB 0.000 32.511 32.500 0.018 0.000 1.064 36 K HN 0.000 8.241 8.250 -0.015 0.000 0.543