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 2kir_1_A DATA FIRST_RESID 1 DATA SEQUENCE INVKcSLPQQ cIKPcKDAGM RFGKcMNKKc RcYS 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 I HA 0.000 4.171 4.170 0.002 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 N N 5.292 123.995 118.700 0.005 0.000 2.406 2 N HA -0.004 4.740 4.740 0.007 0.000 0.265 2 N C -0.912 174.602 175.510 0.007 0.000 1.203 2 N CA 0.039 53.093 53.050 0.006 0.000 0.945 2 N CB 0.192 38.682 38.487 0.005 0.000 1.165 2 N HN 0.018 8.400 8.380 0.004 0.000 0.485 3 V N 3.332 123.251 119.914 0.009 0.000 2.735 3 V HA 0.177 4.302 4.120 0.008 0.000 0.310 3 V C -0.682 175.418 176.094 0.011 0.000 1.061 3 V CA -1.929 60.377 62.300 0.010 0.000 0.913 3 V CB 3.889 35.718 31.823 0.011 0.000 1.005 3 V HN 0.073 8.269 8.190 0.010 0.000 0.428 4 K N 3.606 124.012 120.400 0.010 0.000 2.185 4 K HA -0.175 4.151 4.320 0.010 0.000 0.245 4 K C -1.218 175.390 176.600 0.014 0.000 1.035 4 K CA 0.773 57.066 56.287 0.010 0.000 0.847 4 K CB 0.342 32.847 32.500 0.008 0.000 1.056 4 K HN 0.067 8.322 8.250 0.009 0.000 0.518 5 c N -1.106 117.502 118.600 0.014 0.000 2.561 5 c HA 0.211 4.793 4.570 0.021 0.000 0.319 5 c C -1.536 172.563 174.090 0.014 0.000 1.198 5 c CA -0.622 55.717 56.329 0.017 0.000 1.665 5 c CB 1.245 43.766 42.510 0.017 0.000 2.258 5 c HN 0.095 8.332 8.230 0.011 0.000 0.493 6 S N 2.592 118.302 115.700 0.017 0.000 2.611 6 S HA 0.053 4.529 4.470 0.009 0.000 0.270 6 S C -2.127 172.482 174.600 0.014 0.000 1.131 6 S CA -0.397 57.810 58.200 0.012 0.000 0.826 6 S CB 1.172 64.377 63.200 0.008 0.000 1.095 6 S HN 0.208 8.532 8.310 0.023 0.000 0.461 7 L N 1.237 122.464 121.223 0.007 0.000 2.492 7 L HA 0.029 4.375 4.340 0.011 0.000 0.280 7 L C 0.288 177.160 176.870 0.004 0.000 1.240 7 L CA -0.620 54.223 54.840 0.004 0.000 0.831 7 L CB -0.083 41.973 42.059 -0.006 0.000 1.100 7 L HN 0.178 8.410 8.230 0.003 0.000 0.505 8 P HA -0.066 4.371 4.420 0.029 0.000 0.226 8 P C 0.910 178.178 177.300 -0.053 0.000 1.153 8 P CA 1.800 64.900 63.100 -0.000 0.000 0.777 8 P CB 0.112 31.823 31.700 0.018 0.000 0.794 9 Q N -3.816 115.947 119.800 -0.061 0.000 2.245 9 Q HA -0.145 4.126 4.340 -0.114 0.000 0.201 9 Q C 0.649 176.620 176.000 -0.049 0.000 0.955 9 Q CA 1.991 57.748 55.803 -0.076 0.000 0.870 9 Q CB -0.590 28.108 28.738 -0.067 0.000 0.945 9 Q HN 0.308 8.498 8.270 -0.044 0.054 0.461 10 Q N -2.158 117.625 119.800 -0.029 0.000 2.165 10 Q HA 0.254 4.581 4.340 -0.021 0.000 0.245 10 Q C -0.435 175.560 176.000 -0.008 0.000 0.841 10 Q CA -0.490 55.302 55.803 -0.018 0.000 1.078 10 Q CB 1.236 29.966 28.738 -0.013 0.000 1.169 10 Q HN -0.589 7.533 8.270 -0.024 0.133 0.475 11 c N -0.301 118.296 118.600 -0.006 0.000 2.881 11 c HA 0.286 4.862 4.570 0.009 0.000 0.290 11 c C 0.688 174.783 174.090 0.009 0.000 1.362 11 c CA -0.675 55.659 56.329 0.009 0.000 1.757 11 c CB -0.233 42.292 42.510 0.025 0.000 2.265 11 c HN -0.426 7.635 8.230 -0.015 0.160 0.600 12 I N 0.371 120.939 120.570 -0.003 0.000 2.315 12 I HA -0.334 3.838 4.170 0.004 0.000 0.248 12 I C 1.000 177.119 176.117 0.002 0.000 1.117 12 I CA 2.215 63.514 61.300 -0.002 0.000 1.404 12 I CB 0.006 37.999 38.000 -0.012 0.000 1.071 12 I HN -0.023 8.108 8.210 -0.010 0.073 0.419 13 K N -1.996 118.404 120.400 0.001 0.000 1.991 13 K HA -0.139 4.182 4.320 0.001 0.000 0.212 13 K C -0.004 176.599 176.600 0.005 0.000 1.049 13 K CA 3.937 60.225 56.287 0.002 0.000 0.932 13 K CB -1.440 31.061 32.500 0.001 0.000 0.717 13 K HN 0.101 8.350 8.250 -0.001 0.000 0.441 14 P HA -0.087 4.337 4.420 0.006 0.000 0.234 14 P C -1.049 176.257 177.300 0.011 0.000 1.167 14 P CA 1.099 64.204 63.100 0.009 0.000 0.763 14 P CB -0.170 31.537 31.700 0.012 0.000 0.835 15 c N -2.817 115.791 118.600 0.013 0.000 2.741 15 c HA 0.329 4.907 4.570 0.012 0.000 0.267 15 c C -0.006 174.092 174.090 0.014 0.000 1.549 15 c CA -1.209 55.130 56.329 0.017 0.000 1.772 15 c CB -1.644 40.885 42.510 0.032 0.000 2.962 15 c HN -0.708 7.326 8.230 0.012 0.204 0.514 16 K N 2.658 123.063 120.400 0.009 0.000 2.099 16 K HA -0.126 4.199 4.320 0.009 0.000 0.203 16 K C 1.621 178.225 176.600 0.006 0.000 1.047 16 K CA 3.501 59.792 56.287 0.007 0.000 0.963 16 K CB 0.384 32.887 32.500 0.004 0.000 0.759 16 K HN -0.572 7.617 8.250 0.007 0.065 0.451 17 D N -0.405 119.997 120.400 0.003 0.000 2.149 17 D HA -0.217 4.423 4.640 0.002 0.000 0.198 17 D C 0.872 177.172 176.300 0.001 0.000 0.990 17 D CA 2.622 56.623 54.000 0.001 0.000 0.839 17 D CB -0.684 40.116 40.800 -0.001 0.000 0.948 17 D HN 0.461 8.832 8.370 0.003 0.000 0.460 18 A N -2.835 119.986 122.820 0.001 0.000 2.066 18 A HA -0.080 4.235 4.320 -0.007 0.000 0.218 18 A C 0.699 178.286 177.584 0.006 0.000 1.157 18 A CA 0.533 52.569 52.037 -0.002 0.000 0.670 18 A CB 0.056 19.051 19.000 -0.008 0.000 0.804 18 A HN -0.251 7.883 8.150 0.002 0.016 0.453 19 G N -2.591 106.216 108.800 0.012 0.000 2.143 19 G HA2 -0.366 3.656 3.960 0.018 0.000 0.248 19 G HA3 -0.366 3.604 3.960 0.016 0.000 0.248 19 G C -0.241 174.679 174.900 0.034 0.000 0.991 19 G CA 0.340 45.451 45.100 0.019 0.000 0.689 19 G HN -0.350 7.782 8.290 0.011 0.165 0.522 20 M N -1.844 117.782 119.600 0.042 0.000 2.369 20 M HA 0.397 4.931 4.480 0.089 0.000 0.291 20 M C -1.054 175.298 176.300 0.088 0.000 1.178 20 M CA -1.478 53.868 55.300 0.078 0.000 0.996 20 M CB 0.762 33.411 32.600 0.081 0.000 1.472 20 M HN -0.959 7.312 8.290 0.031 0.038 0.496 21 R N -0.717 119.872 120.500 0.148 0.000 2.302 21 R HA 0.142 4.494 4.340 0.019 0.000 0.187 21 R C 0.922 177.244 176.300 0.036 0.000 0.904 21 R CA -0.036 56.107 56.100 0.071 0.000 1.105 21 R CB 2.630 32.964 30.300 0.056 0.000 1.239 21 R HN -0.328 8.080 8.270 0.230 0.000 0.620 22 F N -1.537 118.455 119.950 0.069 0.000 2.331 22 F HA 0.008 4.565 4.527 0.049 0.000 0.293 22 F C -0.191 175.683 175.800 0.123 0.000 1.277 22 F CA 1.074 59.122 58.000 0.080 0.000 1.204 22 F CB 1.008 40.059 39.000 0.085 0.000 1.374 22 F HN -0.476 8.191 8.300 0.612 0.000 0.520 23 G N -2.554 106.448 108.800 0.337 0.000 2.441 23 G HA2 0.105 4.488 3.960 0.418 0.000 0.294 23 G HA3 0.105 4.163 3.960 0.189 0.014 0.294 23 G C -2.056 172.955 174.900 0.185 0.000 1.393 23 G CA 0.145 45.414 45.100 0.281 0.000 0.796 23 G HN -0.126 8.379 8.290 0.358 0.000 0.494 24 K N -1.154 119.356 120.400 0.185 0.000 2.581 24 K HA 0.381 4.727 4.320 0.043 0.000 0.249 24 K C -1.547 175.106 176.600 0.087 0.000 0.966 24 K CA -1.426 54.915 56.287 0.091 0.000 0.811 24 K CB 3.675 36.205 32.500 0.051 0.000 1.223 24 K HN 0.313 8.602 8.250 0.230 0.099 0.438 25 c N 7.369 125.999 118.600 0.051 0.000 2.325 25 c HA 0.768 5.531 4.570 0.049 -0.163 0.347 25 c C -0.817 173.293 174.090 0.033 0.000 1.263 25 c CA -1.074 55.279 56.329 0.041 0.000 1.806 25 c CB -0.625 41.902 42.510 0.028 0.000 2.405 25 c HN 0.635 8.887 8.230 0.036 0.000 0.537 26 M N 5.917 125.539 119.600 0.036 0.000 2.605 26 M HA 0.188 4.681 4.480 0.022 0.000 0.281 26 M C -1.612 174.705 176.300 0.028 0.000 1.166 26 M CA -0.395 54.923 55.300 0.029 0.000 0.875 26 M CB 2.745 35.365 32.600 0.033 0.000 1.732 26 M HN 0.827 9.142 8.290 0.040 0.000 0.504 27 N N 1.558 120.271 118.700 0.021 0.000 2.721 27 N HA -0.425 4.324 4.740 0.015 0.000 0.249 27 N C -0.796 174.724 175.510 0.017 0.000 1.072 27 N CA 1.162 54.222 53.050 0.018 0.000 0.710 27 N CB -1.268 37.231 38.487 0.020 0.000 0.993 27 N HN 0.672 9.063 8.380 0.019 0.000 0.547 28 K N -8.200 112.209 120.400 0.016 0.000 3.088 28 K HA -0.403 3.925 4.320 0.014 0.000 0.273 28 K C -2.018 174.593 176.600 0.017 0.000 1.111 28 K CA 1.200 57.495 56.287 0.015 0.000 0.803 28 K CB -2.274 30.233 32.500 0.011 0.000 1.226 28 K HN 0.333 8.580 8.250 0.016 0.013 0.485 29 K N -3.390 117.023 120.400 0.022 0.000 2.502 29 K HA 0.550 5.265 4.320 0.022 -0.382 0.257 29 K C -2.165 174.457 176.600 0.036 0.000 0.938 29 K CA -1.285 55.017 56.287 0.026 0.000 0.819 29 K CB 4.216 36.731 32.500 0.025 0.000 1.333 29 K HN -0.367 7.740 8.250 0.025 0.157 0.434 30 c N 5.263 123.885 118.600 0.038 0.000 2.281 30 c HA 0.631 5.394 4.570 0.061 -0.157 0.325 30 c C -0.327 173.802 174.090 0.065 0.000 1.282 30 c CA -1.777 54.583 56.329 0.052 0.000 1.640 30 c CB -0.257 42.279 42.510 0.042 0.000 2.288 30 c HN 0.353 8.601 8.230 0.030 0.000 0.507 31 R N 7.530 128.093 120.500 0.106 0.000 2.486 31 R HA 0.334 4.708 4.340 0.056 0.000 0.286 31 R C -0.910 175.482 176.300 0.153 0.000 0.999 31 R CA -1.686 54.484 56.100 0.116 0.000 0.993 31 R CB 2.283 32.694 30.300 0.185 0.000 1.084 31 R HN 0.826 9.054 8.270 0.123 0.116 0.487 32 c N 2.051 120.680 118.600 0.048 0.000 2.347 32 c HA 0.273 4.924 4.570 0.136 0.000 0.353 32 c C -0.506 173.569 174.090 -0.025 0.000 1.273 32 c CA -0.485 55.879 56.329 0.058 0.000 1.861 32 c CB -1.172 41.343 42.510 0.008 0.000 2.420 32 c HN 0.418 8.637 8.230 -0.018 0.000 0.542 33 Y N 4.438 124.792 120.300 0.091 0.000 2.462 33 Y HA 0.216 4.794 4.550 0.047 0.000 0.346 33 Y C -0.859 175.117 175.900 0.127 0.000 0.976 33 Y CA -1.183 56.969 58.100 0.087 0.000 1.044 33 Y CB 4.682 43.192 38.460 0.084 0.000 1.230 33 Y HN 0.360 8.727 8.280 0.321 0.105 0.455 34 S N 0.000 115.814 115.700 0.190 0.000 2.498 34 S HA 0.000 4.555 4.470 0.142 0.000 0.327 34 S CA 0.000 58.289 58.200 0.148 0.000 1.107 34 S CB 0.000 63.237 63.200 0.062 0.000 0.593 34 S HN 0.000 8.386 8.310 0.127 0.000 0.517