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 2qba_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.005 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 I N -1.097 119.476 120.570 0.005 0.000 3.419 4 I HA -0.231 3.939 4.170 -0.000 0.000 0.221 4 I C 0.098 176.219 176.117 0.006 0.000 0.504 4 I CA 1.701 63.004 61.300 0.005 0.000 1.341 4 I CB -0.775 37.227 38.000 0.005 0.000 1.099 4 I HN 0.238 nan 8.210 nan 0.000 0.328 5 R N 2.195 122.699 120.500 0.007 0.000 3.752 5 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 5 R C 0.014 176.320 176.300 0.010 0.000 1.433 5 R CA -0.534 55.571 56.100 0.008 0.000 1.518 5 R CB 0.222 30.526 30.300 0.007 0.000 1.413 5 R HN 0.496 nan 8.270 nan 0.000 0.676 6 E N 1.703 121.909 120.200 0.011 0.000 2.436 6 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 6 E C 0.523 177.133 176.600 0.016 0.000 1.063 6 E CA 0.429 56.836 56.400 0.012 0.000 0.944 6 E CB 0.656 30.363 29.700 0.012 0.000 0.950 6 E HN -0.070 nan 8.360 nan 0.000 0.444 7 K N 1.183 121.595 120.400 0.019 0.000 2.143 7 K HA 0.332 4.652 4.320 -0.000 0.000 0.239 7 K C 0.094 176.713 176.600 0.033 0.000 1.048 7 K CA -0.238 56.065 56.287 0.026 0.000 0.867 7 K CB 0.509 33.026 32.500 0.029 0.000 1.088 7 K HN 0.343 nan 8.250 nan 0.000 0.510 8 I N 1.040 121.638 120.570 0.046 0.000 2.746 8 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 8 I C -1.373 174.799 176.117 0.091 0.000 1.600 8 I CA -0.828 60.506 61.300 0.057 0.000 1.019 8 I CB 1.987 40.014 38.000 0.046 0.000 1.426 8 I HN 0.575 nan 8.210 nan 0.000 0.460 9 K N 6.169 126.638 120.400 0.115 0.000 2.221 9 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 9 K C -1.627 175.095 176.600 0.203 0.000 0.944 9 K CA -0.688 55.723 56.287 0.207 0.000 0.823 9 K CB 2.232 34.871 32.500 0.232 0.000 1.113 9 K HN 0.312 nan 8.250 nan 0.000 0.431 10 L N 3.387 124.766 121.223 0.261 0.000 2.264 10 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 10 L C -0.249 176.886 176.870 0.442 0.000 1.039 10 L CA -0.695 54.309 54.840 0.272 0.000 0.829 10 L CB 1.209 43.377 42.059 0.181 0.000 1.211 10 L HN 0.415 nan 8.230 nan 0.000 0.427 11 V N 1.224 121.357 119.914 0.364 0.000 2.881 11 V HA 0.345 4.465 4.120 -0.000 0.000 0.303 11 V C 0.792 177.141 176.094 0.424 0.000 1.070 11 V CA -0.607 61.908 62.300 0.359 0.000 1.074 11 V CB 1.461 33.369 31.823 0.142 0.000 1.012 11 V HN 0.795 nan 8.190 nan 0.000 0.482 12 S N 1.533 117.407 115.700 0.289 0.000 2.537 12 S HA 0.164 4.634 4.470 -0.000 0.000 0.275 12 S C 1.408 175.923 174.600 -0.142 0.000 1.272 12 S CA -0.063 58.038 58.200 -0.165 0.000 1.050 12 S CB 1.158 64.317 63.200 -0.068 0.000 0.961 12 S HN 1.063 nan 8.310 nan 0.000 0.496 13 S N 4.514 120.072 115.700 -0.238 0.000 2.419 13 S HA 0.063 4.533 4.470 -0.000 0.000 0.233 13 S C 1.016 175.557 174.600 -0.099 0.000 1.016 13 S CA 0.440 58.565 58.200 -0.125 0.000 0.974 13 S CB -0.788 62.339 63.200 -0.122 0.000 0.786 13 S HN 1.087 nan 8.310 nan 0.000 0.492 14 A N 1.217 123.958 122.820 -0.132 0.000 2.466 14 A HA 0.578 4.898 4.320 -0.000 0.000 0.238 14 A C 1.677 179.233 177.584 -0.047 0.000 1.074 14 A CA 0.019 52.005 52.037 -0.085 0.000 0.774 14 A CB -0.498 18.440 19.000 -0.103 0.000 1.015 14 A HN 0.426 nan 8.150 nan 0.000 0.498 15 G N 0.357 109.138 108.800 -0.031 0.000 2.475 15 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 15 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 15 G C 1.076 175.974 174.900 -0.003 0.000 1.125 15 G CA 1.471 46.562 45.100 -0.016 0.000 0.755 15 G HN 1.072 nan 8.290 nan 0.000 0.565 16 T N -0.323 114.231 114.554 -0.000 0.000 2.856 16 T HA 0.320 4.670 4.350 -0.000 0.000 0.329 16 T C 1.647 176.385 174.700 0.064 0.000 1.094 16 T CA 0.670 62.788 62.100 0.029 0.000 1.112 16 T CB 1.063 69.947 68.868 0.027 0.000 1.009 16 T HN 0.127 nan 8.240 nan 0.000 0.550 17 G N 1.766 110.618 108.800 0.086 0.000 3.042 17 G HA2 0.052 4.012 3.960 -0.000 0.000 0.212 17 G HA3 0.052 4.012 3.960 -0.000 0.000 0.212 17 G C 0.671 175.702 174.900 0.218 0.000 1.166 17 G CA -0.118 45.040 45.100 0.096 0.000 0.767 17 G HN 0.955 nan 8.290 nan 0.000 0.546 18 H N 0.595 119.759 119.070 0.156 0.000 2.998 18 H HA 0.245 4.801 4.556 0.000 0.000 0.353 18 H C -0.325 175.247 175.328 0.406 0.000 1.099 18 H CA 0.663 56.837 56.048 0.209 0.000 1.393 18 H CB 0.236 30.032 29.762 0.056 0.000 1.343 18 H HN 0.159 nan 8.280 nan 0.000 0.609 19 F N 1.936 121.597 119.950 -0.483 0.000 2.773 19 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 19 F C -2.301 173.208 175.800 -0.485 0.000 1.160 19 F CA -1.358 56.560 58.000 -0.136 0.000 0.920 19 F CB 0.474 39.453 39.000 -0.035 0.000 1.323 19 F HN 0.321 nan 8.300 nan 0.000 0.457 20 Y N -0.352 119.795 120.300 -0.254 0.000 2.621 20 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 20 Y C 0.046 175.846 175.900 -0.167 0.000 1.074 20 Y CA -0.716 57.170 58.100 -0.356 0.000 1.149 20 Y CB 2.232 40.473 38.460 -0.366 0.000 1.302 20 Y HN 0.871 nan 8.280 nan 0.000 0.501 21 T N 0.534 115.100 114.554 0.020 0.000 2.921 21 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 21 T C -0.961 173.764 174.700 0.042 0.000 1.013 21 T CA -0.237 61.890 62.100 0.045 0.000 0.990 21 T CB 1.122 69.988 68.868 -0.004 0.000 1.023 21 T HN 0.819 nan 8.240 nan 0.000 0.447 22 T N 1.760 116.342 114.554 0.046 0.000 2.665 22 T HA 0.725 5.075 4.350 -0.000 0.000 0.303 22 T C -0.860 173.857 174.700 0.028 0.000 1.334 22 T CA -0.093 62.023 62.100 0.027 0.000 1.011 22 T CB 1.272 70.148 68.868 0.013 0.000 1.573 22 T HN 0.924 nan 8.240 nan 0.000 0.492 23 T N 0.285 114.850 114.554 0.018 0.000 2.950 23 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 23 T C -0.615 174.095 174.700 0.015 0.000 1.035 23 T CA -0.811 61.299 62.100 0.017 0.000 1.028 23 T CB 1.848 70.724 68.868 0.013 0.000 1.109 23 T HN 0.807 nan 8.240 nan 0.000 0.514 24 K N 0.083 120.492 120.400 0.015 0.000 2.533 24 K HA 0.386 4.706 4.320 -0.000 0.000 0.272 24 K C -1.217 175.390 176.600 0.011 0.000 0.985 24 K CA -0.822 55.473 56.287 0.014 0.000 0.876 24 K CB 1.821 34.332 32.500 0.017 0.000 1.452 24 K HN 0.604 nan 8.250 nan 0.000 0.439 25 N N 2.456 121.162 118.700 0.010 0.000 3.040 25 N HA 0.059 4.799 4.740 -0.000 0.000 0.305 25 N C 0.167 175.682 175.510 0.008 0.000 1.611 25 N CA 0.046 53.101 53.050 0.008 0.000 1.049 25 N CB 0.808 39.299 38.487 0.007 0.000 1.342 25 N HN 0.604 nan 8.380 nan 0.000 0.497 26 K N 1.027 121.432 120.400 0.010 0.000 2.144 26 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 26 K C 1.565 178.170 176.600 0.008 0.000 1.047 26 K CA 1.415 57.708 56.287 0.009 0.000 0.927 26 K CB 0.105 32.610 32.500 0.010 0.000 0.716 26 K HN 0.237 nan 8.250 nan 0.000 0.454 27 R N -0.589 119.915 120.500 0.007 0.000 2.185 27 R HA -0.125 4.215 4.340 -0.000 0.000 0.247 27 R C 1.758 178.061 176.300 0.005 0.000 1.159 27 R CA 1.898 58.001 56.100 0.006 0.000 0.988 27 R CB -0.745 29.558 30.300 0.005 0.000 0.871 27 R HN 0.671 nan 8.270 nan 0.000 0.458 28 T N -3.944 110.614 114.554 0.006 0.000 3.041 28 T HA 0.205 4.555 4.350 -0.000 0.000 0.276 28 T C 0.434 175.138 174.700 0.006 0.000 0.948 28 T CA -0.464 61.639 62.100 0.005 0.000 0.885 28 T CB 0.555 69.426 68.868 0.005 0.000 1.175 28 T HN -0.164 nan 8.240 nan 0.000 0.529 29 K N 2.089 122.493 120.400 0.007 0.000 3.022 29 K HA 0.354 4.674 4.320 -0.000 0.000 0.178 29 K C -2.800 173.806 176.600 0.010 0.000 1.089 29 K CA -1.953 54.340 56.287 0.008 0.000 0.916 29 K CB 1.268 33.774 32.500 0.009 0.000 1.159 29 K HN 0.146 nan 8.250 nan 0.000 0.592 30 P HA -0.099 nan 4.420 nan 0.000 0.269 30 P C -0.463 176.843 177.300 0.011 0.000 1.376 30 P CA 0.693 63.798 63.100 0.009 0.000 0.775 30 P CB 0.035 31.739 31.700 0.008 0.000 1.345 31 E N -0.316 119.891 120.200 0.012 0.000 2.081 31 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 31 E C -0.320 176.290 176.600 0.017 0.000 0.950 31 E CA -1.269 55.139 56.400 0.013 0.000 0.776 31 E CB 0.870 30.577 29.700 0.012 0.000 1.094 31 E HN -0.156 nan 8.360 nan 0.000 0.402 32 K N 2.075 122.487 120.400 0.019 0.000 2.440 32 K HA -0.026 4.294 4.320 -0.000 0.000 0.275 32 K C -0.075 176.542 176.600 0.029 0.000 1.082 32 K CA -0.052 56.250 56.287 0.025 0.000 1.135 32 K CB -0.225 32.290 32.500 0.025 0.000 0.864 32 K HN 0.533 nan 8.250 nan 0.000 0.479 33 L N 3.619 124.862 121.223 0.033 0.000 2.380 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 33 L C -0.496 176.405 176.870 0.050 0.000 1.138 33 L CA 0.551 55.412 54.840 0.035 0.000 0.832 33 L CB 0.455 42.532 42.059 0.030 0.000 1.124 33 L HN 0.746 nan 8.230 nan 0.000 0.454 34 E N 5.500 125.729 120.200 0.049 0.000 2.356 34 E HA 0.485 4.835 4.350 -0.000 0.000 0.275 34 E C -0.210 176.424 176.600 0.057 0.000 0.904 34 E CA -0.546 55.894 56.400 0.067 0.000 0.757 34 E CB 1.868 31.602 29.700 0.056 0.000 1.232 34 E HN 0.757 nan 8.360 nan 0.000 0.442 35 L N -1.619 119.649 121.223 0.076 0.000 3.923 35 L HA 0.405 4.745 4.340 -0.000 0.000 0.374 35 L C -0.890 176.025 176.870 0.075 0.000 1.137 35 L CA -0.708 54.162 54.840 0.051 0.000 1.351 35 L CB 0.117 42.181 42.059 0.008 0.000 1.720 35 L HN 0.521 nan 8.230 nan 0.000 0.634 36 K N 2.271 122.758 120.400 0.145 0.000 6.958 36 K HA -0.089 4.231 4.320 -0.000 0.000 0.778 36 K C -0.986 175.711 176.600 0.162 0.000 2.415 36 K CA 1.141 57.536 56.287 0.181 0.000 1.749 36 K CB -0.521 32.046 32.500 0.111 0.000 2.102 36 K HN 0.506 nan 8.250 nan 0.000 0.285 37 K N 1.112 121.697 120.400 0.308 0.000 1.961 37 K HA 0.557 4.877 4.320 -0.000 0.000 0.247 37 K C -0.948 175.587 176.600 -0.108 0.000 0.976 37 K CA -1.047 55.196 56.287 -0.073 0.000 0.828 37 K CB 0.550 32.696 32.500 -0.590 0.000 1.585 37 K HN 0.243 nan 8.250 nan 0.000 0.537 38 F N 2.286 122.052 119.950 -0.306 0.000 2.408 38 F HA 0.230 4.757 4.527 -0.000 0.000 0.344 38 F C -0.503 175.386 175.800 0.149 0.000 1.112 38 F CA -0.941 56.935 58.000 -0.207 0.000 1.096 38 F CB 1.009 39.946 39.000 -0.105 0.000 1.129 38 F HN 0.265 nan 8.300 nan 0.000 0.486 39 D N 8.485 128.484 120.400 -0.668 0.000 2.477 39 D HA 0.276 4.916 4.640 -0.000 0.000 0.239 39 D C -2.077 173.551 176.300 -1.120 0.000 1.102 39 D CA -2.026 51.526 54.000 -0.748 0.000 0.901 39 D CB 1.701 42.283 40.800 -0.364 0.000 1.026 39 D HN 0.260 nan 8.370 nan 0.000 0.515 40 P HA -0.189 nan 4.420 nan 0.000 0.217 40 P C 1.611 178.702 177.300 -0.348 0.000 1.148 40 P CA 0.701 63.427 63.100 -0.624 0.000 0.834 40 P CB 0.511 32.053 31.700 -0.264 0.000 0.783 41 V N -0.954 118.769 119.914 -0.318 0.000 2.307 41 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 41 V C 2.202 178.217 176.094 -0.133 0.000 1.045 41 V CA 1.851 64.066 62.300 -0.141 0.000 1.024 41 V CB -0.965 30.822 31.823 -0.060 0.000 0.651 41 V HN -0.016 nan 8.190 nan 0.000 0.449 42 V N -0.973 118.826 119.914 -0.192 0.000 3.506 42 V HA 0.154 4.274 4.120 -0.000 0.000 0.263 42 V C 1.204 177.237 176.094 -0.101 0.000 1.203 42 V CA 0.170 62.396 62.300 -0.123 0.000 1.133 42 V CB -0.747 31.007 31.823 -0.116 0.000 0.802 42 V HN 0.577 nan 8.190 nan 0.000 0.459 43 R N 0.204 120.580 120.500 -0.206 0.000 3.525 43 R HA -0.172 4.168 4.340 -0.000 0.000 0.276 43 R C -0.140 176.301 176.300 0.234 0.000 1.116 43 R CA 0.559 56.656 56.100 -0.006 0.000 0.745 43 R CB -1.506 28.865 30.300 0.118 0.000 1.185 43 R HN 0.499 nan 8.270 nan 0.000 0.454 44 Q N -0.035 119.825 119.800 0.100 0.000 2.295 44 Q HA 0.203 4.543 4.340 -0.000 0.000 0.268 44 Q C -1.145 175.031 176.000 0.294 0.000 1.010 44 Q CA -0.739 55.230 55.803 0.277 0.000 0.856 44 Q CB 1.521 30.335 28.738 0.127 0.000 1.349 44 Q HN 0.203 nan 8.270 nan 0.000 0.412 45 H N 0.670 119.915 119.070 0.290 0.000 3.046 45 H HA 0.303 4.859 4.556 0.000 0.000 0.303 45 H C -0.009 175.380 175.328 0.101 0.000 1.002 45 H CA 0.561 56.757 56.048 0.246 0.000 1.460 45 H CB 0.478 30.362 29.762 0.203 0.000 1.493 45 H HN 0.226 nan 8.280 nan 0.000 0.559 46 V N 4.419 124.374 119.914 0.068 0.000 3.105 46 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 46 V C -0.492 175.542 176.094 -0.101 0.000 1.287 46 V CA -0.993 61.280 62.300 -0.045 0.000 1.066 46 V CB 2.003 33.734 31.823 -0.153 0.000 1.105 46 V HN 0.543 nan 8.190 nan 0.000 0.462 47 I N 1.785 122.273 120.570 -0.137 0.000 2.519 47 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 47 I C -1.155 174.824 176.117 -0.229 0.000 1.047 47 I CA 0.433 61.678 61.300 -0.091 0.000 1.381 47 I CB 0.587 38.563 38.000 -0.040 0.000 1.417 47 I HN 0.396 nan 8.210 nan 0.000 0.540 48 Y N 5.039 125.361 120.300 0.038 0.000 2.350 48 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 48 Y C 0.187 176.118 175.900 0.052 0.000 0.961 48 Y CA -0.687 57.453 58.100 0.066 0.000 1.100 48 Y CB 1.763 40.270 38.460 0.077 0.000 1.179 48 Y HN 0.466 nan 8.280 nan 0.000 0.454 49 K N 0.792 121.312 120.400 0.200 0.000 2.209 49 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 49 K C -1.075 175.603 176.600 0.131 0.000 1.062 49 K CA -0.756 55.607 56.287 0.126 0.000 1.003 49 K CB 0.727 33.270 32.500 0.072 0.000 1.495 49 K HN 0.471 nan 8.250 nan 0.000 0.641 50 E N -0.902 119.348 120.200 0.084 0.000 5.927 50 E HA -0.107 4.243 4.350 -0.000 0.000 0.230 50 E C -2.064 174.581 176.600 0.074 0.000 1.566 50 E CA 1.166 57.608 56.400 0.071 0.000 1.286 50 E CB -1.199 28.545 29.700 0.073 0.000 0.975 50 E HN 0.695 nan 8.360 nan 0.000 0.314 51 A N 5.746 128.598 122.820 0.053 0.000 2.392 51 A HA 0.389 4.709 4.320 -0.000 0.000 0.289 51 A C 0.256 177.860 177.584 0.033 0.000 1.309 51 A CA -0.133 51.932 52.037 0.047 0.000 0.920 51 A CB 0.319 19.349 19.000 0.051 0.000 1.395 51 A HN 0.483 nan 8.150 nan 0.000 0.511 52 K N 0.000 120.417 120.400 0.028 0.000 0.000 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 52 K CA 0.000 56.299 56.287 0.020 0.000 0.000 52 K CB 0.000 32.511 32.500 0.018 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000