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 1ba4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV 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 4.706 4.640 0.109 0.000 0.175 1 D C 0.000 176.350 176.300 0.083 0.000 2.045 1 D CA 0.000 54.066 54.000 0.109 0.000 0.868 1 D CB 0.000 40.857 40.800 0.095 0.000 0.688 2 A N -0.856 122.004 122.820 0.066 0.000 2.437 2 A HA 0.079 4.442 4.320 0.071 0.000 0.303 2 A C 0.094 177.709 177.584 0.052 0.000 1.324 2 A CA -0.090 51.980 52.037 0.054 0.000 0.983 2 A CB 0.157 19.172 19.000 0.024 0.000 1.142 2 A HN 0.207 8.394 8.150 0.061 0.000 0.541 3 E N 2.433 122.677 120.200 0.074 0.000 2.333 3 E HA -0.244 4.148 4.350 0.071 0.000 0.198 3 E C -0.113 176.593 176.600 0.176 0.000 1.007 3 E CA 1.875 58.331 56.400 0.092 0.000 0.845 3 E CB 0.586 30.332 29.700 0.077 0.000 0.766 3 E HN 0.390 8.796 8.360 0.076 0.000 0.507 4 F N -1.534 118.397 119.950 -0.033 0.000 3.311 4 F HA -0.035 4.463 4.527 -0.048 0.000 0.335 4 F C -1.486 174.242 175.800 -0.121 0.000 1.040 4 F CA 0.011 57.976 58.000 -0.059 0.000 1.391 4 F CB 1.016 39.984 39.000 -0.053 0.000 1.697 4 F HN -0.656 7.698 8.300 0.093 0.002 0.806 5 R N 8.757 128.841 120.500 -0.693 0.000 3.092 5 R HA -0.450 3.590 4.340 -0.500 0.000 0.245 5 R C -1.461 174.325 176.300 -0.856 0.000 0.881 5 R CA 1.086 56.744 56.100 -0.736 0.000 0.614 5 R CB -1.060 28.656 30.300 -0.974 0.000 1.128 5 R HN 0.704 8.626 8.270 -0.580 0.000 0.483 6 H N -7.774 111.252 119.070 -0.073 0.000 2.580 6 H HA -0.351 4.207 4.556 0.003 0.000 0.316 6 H C -0.994 174.350 175.328 0.026 0.000 1.073 6 H CA 0.186 56.227 56.048 -0.012 0.000 1.135 6 H CB -2.273 27.477 29.762 -0.021 0.000 1.437 6 H HN 0.309 8.517 8.280 -0.121 0.000 0.404 7 D N -1.453 118.947 120.400 0.000 0.000 2.419 7 D HA -0.143 4.541 4.640 0.074 0.000 0.236 7 D C 0.711 177.077 176.300 0.110 0.000 1.165 7 D CA 0.745 54.795 54.000 0.084 0.000 0.882 7 D CB 0.461 41.355 40.800 0.157 0.000 1.201 7 D HN -0.449 7.762 8.370 -0.039 0.136 0.443 8 S N 0.219 115.982 115.700 0.105 0.000 2.593 8 S HA -0.107 4.422 4.470 0.098 0.000 0.269 8 S C 0.295 174.951 174.600 0.094 0.000 1.334 8 S CA 0.378 58.635 58.200 0.096 0.000 1.015 8 S CB 0.362 63.612 63.200 0.084 0.000 0.912 8 S HN 0.106 8.477 8.310 0.102 0.000 0.541 9 G N 0.643 109.508 108.800 0.109 0.000 2.733 9 G HA2 -0.158 3.898 3.960 0.160 0.000 0.223 9 G HA3 -0.158 3.846 3.960 0.073 0.000 0.223 9 G C -1.199 173.764 174.900 0.106 0.000 3.546 9 G CA -0.365 44.804 45.100 0.115 0.000 0.654 9 G HN 0.114 8.474 8.290 0.117 0.000 0.432 10 Y N 1.583 121.889 120.300 0.010 0.000 2.298 10 Y HA -0.424 4.130 4.550 0.006 0.000 0.287 10 Y C 0.527 176.436 175.900 0.016 0.000 1.164 10 Y CA 1.283 59.384 58.100 0.001 0.000 1.229 10 Y CB 0.152 38.595 38.460 -0.029 0.000 0.977 10 Y HN 0.045 8.579 8.280 0.423 0.000 0.538 11 E N -2.747 116.967 120.200 -0.810 0.000 4.052 11 E HA -0.380 3.701 4.350 -0.447 0.000 0.197 11 E C -0.937 174.963 176.600 -1.167 0.000 1.231 11 E CA 1.818 57.792 56.400 -0.710 0.000 2.254 11 E CB -0.875 28.678 29.700 -0.244 0.000 1.844 11 E HN 0.005 8.083 8.360 -0.385 0.051 0.340 12 V N -6.398 113.004 119.914 -0.853 0.000 3.087 12 V HA 0.346 4.217 4.120 -0.415 0.000 0.311 12 V C -0.268 175.725 176.094 -0.169 0.000 1.333 12 V CA -2.211 59.828 62.300 -0.434 0.000 1.054 12 V CB 0.924 32.672 31.823 -0.125 0.000 1.123 12 V HN -0.346 7.481 8.190 -0.562 0.026 0.473 13 H N -0.695 118.294 119.070 -0.134 0.000 2.269 13 H HA -0.073 4.412 4.556 -0.119 0.000 0.299 13 H C 0.630 175.701 175.328 -0.428 0.000 1.058 13 H CA 3.478 59.310 56.048 -0.360 0.000 1.246 13 H CB 0.491 29.825 29.762 -0.713 0.000 1.376 13 H HN 0.333 8.616 8.280 0.004 0.000 0.503 14 H N -7.114 112.051 119.070 0.159 0.000 3.398 14 H HA 0.151 4.741 4.556 0.057 0.000 0.260 14 H C 0.658 175.953 175.328 -0.055 0.000 1.189 14 H CA 0.041 56.120 56.048 0.051 0.000 1.145 14 H CB 0.515 30.302 29.762 0.041 0.000 1.599 14 H HN -0.357 7.695 8.280 -0.379 0.000 0.615 15 Q N 1.233 120.985 119.800 -0.080 0.000 2.291 15 Q HA -0.413 3.701 4.340 -0.377 0.000 0.206 15 Q C 1.225 176.932 176.000 -0.489 0.000 0.976 15 Q CA 3.401 58.986 55.803 -0.363 0.000 0.875 15 Q CB -0.549 27.994 28.738 -0.326 0.000 0.927 15 Q HN 0.201 8.421 8.270 -0.082 0.000 0.450 16 K N -1.025 119.315 120.400 -0.100 0.000 2.057 16 K HA -0.272 4.358 4.320 0.347 -0.101 0.207 16 K C 2.187 178.868 176.600 0.134 0.000 1.049 16 K CA 2.765 59.116 56.287 0.106 0.000 0.931 16 K CB -0.970 31.562 32.500 0.053 0.000 0.714 16 K HN 0.129 8.305 8.250 -0.061 0.037 0.440 17 L N -2.681 118.600 121.223 0.098 0.000 2.056 17 L HA -0.147 4.389 4.340 0.327 0.000 0.207 17 L C 1.542 178.556 176.870 0.240 0.000 1.078 17 L CA 3.144 58.129 54.840 0.242 0.000 0.749 17 L CB -0.905 41.257 42.059 0.171 0.000 0.901 17 L HN -0.615 7.543 8.230 0.060 0.108 0.433 18 V N 0.921 120.823 119.914 -0.020 0.000 2.252 18 V HA -0.549 3.542 4.120 -0.048 0.000 0.249 18 V C 1.918 177.974 176.094 -0.063 0.000 1.056 18 V CA 4.481 66.702 62.300 -0.131 0.000 1.022 18 V CB -0.718 30.903 31.823 -0.336 0.000 0.641 18 V HN -0.520 7.551 8.190 -0.084 0.068 0.445 19 F N -1.580 118.420 119.950 0.082 0.000 2.095 19 F HA -0.398 4.452 4.527 0.023 -0.309 0.298 19 F C 2.009 177.849 175.800 0.067 0.000 1.104 19 F CA 2.515 60.550 58.000 0.057 0.000 1.232 19 F CB -1.209 37.826 39.000 0.058 0.000 0.987 19 F HN -0.061 7.946 8.300 -0.489 0.000 0.475 20 F N 1.383 121.442 119.950 0.181 0.000 2.065 20 F HA -0.514 4.078 4.527 0.108 0.000 0.298 20 F C 0.923 176.768 175.800 0.075 0.000 1.112 20 F CA 3.144 61.208 58.000 0.106 0.000 1.212 20 F CB -0.630 38.415 39.000 0.076 0.000 0.975 20 F HN -0.113 8.391 8.300 0.446 0.064 0.476 21 A N -1.032 121.399 122.820 -0.647 0.000 1.892 21 A HA -0.479 3.172 4.320 -1.115 0.000 0.218 21 A C 1.999 179.392 177.584 -0.320 0.000 1.188 21 A CA 3.342 54.976 52.037 -0.671 0.000 0.631 21 A CB -1.213 17.605 19.000 -0.303 0.000 0.822 21 A HN 0.376 8.417 8.150 -0.182 0.000 0.447 22 E N -1.578 118.543 120.200 -0.130 0.000 2.058 22 E HA -0.498 3.818 4.350 -0.056 0.000 0.194 22 E C 2.088 178.655 176.600 -0.055 0.000 0.997 22 E CA 3.587 59.960 56.400 -0.045 0.000 0.801 22 E CB -0.373 29.358 29.700 0.053 0.000 0.746 22 E HN -0.473 7.771 8.360 -0.073 0.072 0.450 23 D N 0.027 120.405 120.400 -0.037 0.000 2.126 23 D HA -0.301 4.342 4.640 0.004 0.000 0.190 23 D C 2.312 178.580 176.300 -0.053 0.000 1.001 23 D CA 3.502 57.493 54.000 -0.014 0.000 0.841 23 D CB 0.181 41.008 40.800 0.045 0.000 0.949 23 D HN -0.281 8.084 8.370 -0.008 0.000 0.446 24 V N -0.213 119.617 119.914 -0.140 0.000 2.252 24 V HA -0.506 3.573 4.120 -0.068 0.000 0.249 24 V C 2.073 178.108 176.094 -0.098 0.000 1.056 24 V CA 4.122 66.336 62.300 -0.144 0.000 1.022 24 V CB -0.421 31.196 31.823 -0.343 0.000 0.641 24 V HN 0.050 8.102 8.190 -0.230 0.000 0.445 25 G N -2.365 106.366 108.800 -0.115 0.000 2.529 25 G HA2 -0.400 3.519 3.960 -0.068 0.000 0.219 25 G HA3 -0.400 3.518 3.960 -0.070 0.000 0.219 25 G C 0.889 175.764 174.900 -0.042 0.000 1.177 25 G CA 2.594 47.651 45.100 -0.072 0.000 0.773 25 G HN 0.128 8.321 8.290 -0.162 0.000 0.573 26 S N 1.170 116.849 115.700 -0.034 0.000 2.348 26 S HA -0.393 4.067 4.470 -0.016 0.000 0.221 26 S C 2.361 176.953 174.600 -0.014 0.000 1.033 26 S CA 3.042 61.231 58.200 -0.018 0.000 1.010 26 S CB 0.094 63.287 63.200 -0.011 0.000 0.891 26 S HN -0.386 7.899 8.310 -0.041 0.000 0.442 27 N N 2.859 121.551 118.700 -0.013 0.000 2.069 27 N HA -0.452 4.289 4.740 0.001 0.000 0.196 27 N C 1.866 177.374 175.510 -0.004 0.000 1.024 27 N CA 3.223 56.271 53.050 -0.004 0.000 0.869 27 N CB -0.106 38.382 38.487 0.001 0.000 1.035 27 N HN -0.050 8.319 8.380 -0.018 0.000 0.434 28 K N 0.149 120.543 120.400 -0.010 0.000 2.163 28 K HA -0.483 3.835 4.320 -0.004 0.000 0.210 28 K C 1.976 178.573 176.600 -0.004 0.000 1.048 28 K CA 3.251 59.533 56.287 -0.008 0.000 0.928 28 K CB -0.175 32.317 32.500 -0.014 0.000 0.716 28 K HN -0.266 7.964 8.250 -0.018 0.009 0.459 29 G N -3.059 105.738 108.800 -0.005 0.000 2.453 29 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.215 29 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.215 29 G C 0.606 175.506 174.900 -0.000 0.000 1.201 29 G CA 1.985 47.084 45.100 -0.003 0.000 0.784 29 G HN -0.094 8.171 8.290 -0.007 0.020 0.545 30 A N 2.268 125.089 122.820 0.001 0.000 1.908 30 A HA -0.252 4.069 4.320 0.002 0.000 0.218 30 A C 2.274 179.861 177.584 0.004 0.000 1.181 30 A CA 2.610 54.648 52.037 0.003 0.000 0.627 30 A CB -0.849 18.153 19.000 0.004 0.000 0.818 30 A HN -0.593 7.557 8.150 -0.000 0.000 0.445 31 I N -1.145 119.428 120.570 0.005 0.000 2.118 31 I HA -0.624 3.551 4.170 0.008 0.000 0.241 31 I C 1.797 177.917 176.117 0.005 0.000 1.070 31 I CA 4.568 65.872 61.300 0.006 0.000 1.327 31 I CB -0.066 37.938 38.000 0.007 0.000 1.034 31 I HN -0.049 8.153 8.210 0.004 0.010 0.405 32 I N -0.954 119.617 120.570 0.003 0.000 2.151 32 I HA -0.477 3.695 4.170 0.003 0.000 0.243 32 I C 2.259 178.378 176.117 0.002 0.000 1.080 32 I CA 4.035 65.336 61.300 0.002 0.000 1.339 32 I CB -0.403 37.597 38.000 0.001 0.000 1.039 32 I HN 0.014 8.225 8.210 0.002 0.000 0.409 33 G N -0.666 108.135 108.800 0.002 0.000 2.476 33 G HA2 -0.397 3.564 3.960 0.002 0.000 0.218 33 G HA3 -0.397 3.564 3.960 0.002 0.000 0.218 33 G C 1.058 175.959 174.900 0.003 0.000 1.164 33 G CA 2.203 47.304 45.100 0.002 0.000 0.768 33 G HN -0.439 7.853 8.290 0.002 0.000 0.560 34 L N 1.606 122.831 121.223 0.004 0.000 2.012 34 L HA -0.514 3.829 4.340 0.004 0.000 0.210 34 L C 2.312 179.184 176.870 0.004 0.000 1.073 34 L CA 2.923 57.765 54.840 0.004 0.000 0.748 34 L CB -0.143 41.919 42.059 0.006 0.000 0.891 34 L HN 0.054 8.286 8.230 0.004 0.000 0.431 35 M N -1.944 117.659 119.600 0.004 0.000 2.082 35 M HA -0.495 3.987 4.480 0.004 0.000 0.258 35 M C 2.082 178.384 176.300 0.003 0.000 1.069 35 M CA 3.663 58.965 55.300 0.004 0.000 1.102 35 M CB -0.067 32.535 32.600 0.004 0.000 1.336 35 M HN -0.319 7.974 8.290 0.005 0.000 0.404 36 V N -2.179 117.736 119.914 0.003 0.000 2.255 36 V HA -0.303 3.818 4.120 0.002 0.000 0.247 36 V C 0.715 176.810 176.094 0.002 0.000 1.051 36 V CA 2.046 64.347 62.300 0.002 0.000 1.018 36 V CB 0.454 32.278 31.823 0.002 0.000 0.641 36 V HN -0.392 7.800 8.190 0.003 0.000 0.445 37 G N -4.169 104.632 108.800 0.002 0.000 2.521 37 G HA2 -0.123 3.910 3.960 0.002 0.000 0.589 37 G HA3 -0.123 3.838 3.960 0.002 0.000 0.589 37 G C 0.087 174.988 174.900 0.002 0.000 1.501 37 G CA -0.570 44.531 45.100 0.002 0.000 0.887 37 G HN -0.407 7.884 8.290 0.002 0.000 0.654 38 G N 0.453 109.255 108.800 0.002 0.000 2.440 38 G HA2 -0.265 3.697 3.960 0.002 0.000 0.218 38 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 38 G C 0.396 175.296 174.900 0.002 0.000 1.154 38 G CA 1.739 46.840 45.100 0.002 0.000 0.767 38 G HN 0.518 8.810 8.290 0.002 0.000 0.552 39 V N 0.633 120.548 119.914 0.001 0.000 3.189 39 V HA 0.245 4.366 4.120 0.001 0.000 0.366 39 V C -0.654 175.441 176.094 0.001 0.000 1.313 39 V CA 0.305 62.606 62.300 0.001 0.000 1.302 39 V CB -0.533 31.290 31.823 0.001 0.000 1.260 39 V HN -0.007 8.184 8.190 0.002 0.000 0.484 40 V N 0.000 119.915 119.914 0.001 0.000 2.409 40 V HA 0.000 4.121 4.120 0.001 0.000 0.244 40 V CA 0.000 62.301 62.300 0.001 0.000 1.235 40 V CB 0.000 31.824 31.823 0.001 0.000 1.184 40 V HN 0.000 8.001 8.190 0.001 0.190 0.556