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 1aml_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 4.637 4.640 -0.005 0.000 0.175 1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 2 A N 1.716 124.524 122.820 -0.021 0.000 2.310 2 A HA 0.427 4.748 4.320 0.001 0.000 0.260 2 A C -0.717 176.710 177.584 -0.261 0.000 1.112 2 A CA 0.107 52.124 52.037 -0.032 0.000 0.804 2 A CB 1.420 20.534 19.000 0.190 0.000 1.081 2 A HN 0.345 8.503 8.150 0.013 0.000 0.499 3 E N -2.300 117.703 120.200 -0.329 0.000 3.083 3 E HA 0.042 4.027 4.350 -0.608 0.000 0.168 3 E C -1.114 175.221 176.600 -0.442 0.000 0.934 3 E CA -0.024 56.108 56.400 -0.446 0.000 1.361 3 E CB 0.734 30.322 29.700 -0.185 0.000 1.032 3 E HN 0.150 8.424 8.360 -0.143 0.000 0.447 4 F N -2.321 117.630 119.950 0.001 0.000 2.111 4 F HA -0.284 4.244 4.527 0.001 0.000 0.300 4 F C 0.224 176.030 175.800 0.010 0.000 1.088 4 F CA 1.752 59.753 58.000 0.001 0.000 1.243 4 F CB -0.497 38.497 39.000 -0.009 0.000 0.996 4 F HN -0.500 7.393 8.300 -0.679 0.000 0.483 5 R N -4.738 115.711 120.500 -0.084 0.000 3.379 5 R HA 0.059 4.442 4.340 0.071 0.000 0.189 5 R C -0.909 175.382 176.300 -0.015 0.000 1.353 5 R CA -1.149 54.991 56.100 0.066 0.000 0.804 5 R CB 1.234 31.692 30.300 0.265 0.000 1.496 5 R HN -0.838 6.879 8.270 -0.915 0.004 0.465 6 H N -2.663 116.351 119.070 -0.092 0.000 2.992 6 H HA -0.241 4.272 4.556 -0.072 0.000 0.266 6 H C -2.237 173.040 175.328 -0.085 0.000 1.200 6 H CA 0.610 56.594 56.048 -0.108 0.000 1.135 6 H CB 0.050 29.701 29.762 -0.186 0.000 1.282 6 H HN 0.141 8.496 8.280 0.125 0.000 0.351 7 D N -0.784 119.579 120.400 -0.062 0.000 2.462 7 D HA 0.344 4.917 4.640 -0.112 0.000 0.245 7 D C -1.174 175.087 176.300 -0.064 0.000 1.122 7 D CA -0.089 53.864 54.000 -0.077 0.000 0.864 7 D CB 0.575 41.349 40.800 -0.043 0.000 1.098 7 D HN -0.310 8.011 8.370 -0.017 0.038 0.541 8 S N 3.075 118.728 115.700 -0.078 0.000 3.813 8 S HA 0.346 4.799 4.470 -0.029 0.000 0.309 8 S C -0.847 173.738 174.600 -0.025 0.000 1.136 8 S CA -0.071 58.104 58.200 -0.042 0.000 1.190 8 S CB 2.121 65.298 63.200 -0.038 0.000 1.582 8 S HN -0.279 8.113 8.310 -0.111 -0.148 0.647 9 G N 0.494 109.303 108.800 0.015 0.000 2.868 9 G HA2 0.110 4.079 3.960 0.015 0.000 0.201 9 G HA3 0.110 4.103 3.960 0.054 0.000 0.201 9 G C -1.347 173.615 174.900 0.104 0.000 1.130 9 G CA 0.499 45.625 45.100 0.044 0.000 0.777 9 G HN 0.292 8.601 8.290 0.032 0.000 0.680 10 Y N 3.498 123.791 120.300 -0.010 0.000 2.661 10 Y HA -0.330 4.230 4.550 0.017 0.000 0.209 10 Y C -0.277 175.632 175.900 0.016 0.000 0.920 10 Y CA 0.413 58.525 58.100 0.020 0.000 0.924 10 Y CB 0.413 38.910 38.460 0.062 0.000 1.026 10 Y HN -0.362 8.055 8.280 0.227 0.000 0.523 11 E N -6.046 114.053 120.200 -0.168 0.000 3.927 11 E HA -0.299 4.005 4.350 -0.076 0.000 0.330 11 E C -1.454 174.932 176.600 -0.358 0.000 0.751 11 E CA 1.002 57.279 56.400 -0.206 0.000 1.254 11 E CB -1.344 28.247 29.700 -0.183 0.000 1.643 11 E HN 0.128 8.557 8.360 0.115 0.000 0.430 12 V N -3.133 116.269 119.914 -0.853 0.000 3.471 12 V HA -0.048 3.907 4.120 -0.276 0.000 0.258 12 V C 0.199 176.139 176.094 -0.257 0.000 1.192 12 V CA 1.225 63.183 62.300 -0.571 0.000 1.116 12 V CB 0.271 31.699 31.823 -0.658 0.000 0.792 12 V HN -0.270 6.840 8.190 -1.696 0.062 0.459 13 H N -2.977 115.806 119.070 -0.478 0.000 2.237 13 H HA 0.196 4.745 4.556 -0.012 0.000 0.187 13 H C 1.523 176.929 175.328 0.130 0.000 0.879 13 H CA 1.421 57.474 56.048 0.008 0.000 0.932 13 H CB 0.707 30.630 29.762 0.268 0.000 1.159 13 H HN -0.381 7.418 8.280 -0.746 0.033 0.388 14 H N 1.006 120.272 119.070 0.328 0.000 2.431 14 H HA -0.372 4.299 4.556 0.192 0.000 0.297 14 H C 1.979 177.383 175.328 0.128 0.000 1.115 14 H CA 3.945 60.130 56.048 0.228 0.000 1.277 14 H CB 0.184 30.122 29.762 0.293 0.000 1.372 14 H HN 0.222 8.924 8.280 0.703 0.000 0.516 15 Q N -2.688 117.254 119.800 0.235 0.000 2.016 15 Q HA -0.352 4.118 4.340 0.218 0.000 0.200 15 Q C 2.208 178.350 176.000 0.238 0.000 0.978 15 Q CA 3.043 58.974 55.803 0.212 0.000 0.833 15 Q CB -1.436 27.407 28.738 0.175 0.000 0.895 15 Q HN 0.475 8.824 8.270 0.180 0.029 0.427 16 K N -1.381 119.108 120.400 0.148 0.000 2.286 16 K HA -0.261 4.179 4.320 0.200 0.000 0.203 16 K C 2.511 179.172 176.600 0.100 0.000 1.045 16 K CA 2.379 58.727 56.287 0.101 0.000 0.935 16 K CB -1.493 30.951 32.500 -0.092 0.000 0.737 16 K HN -0.488 7.821 8.250 0.098 0.000 0.460 17 L N -2.022 119.242 121.223 0.069 0.000 2.034 17 L HA -0.110 4.226 4.340 -0.008 0.000 0.203 17 L C 1.746 178.751 176.870 0.225 0.000 1.074 17 L CA 2.809 57.691 54.840 0.070 0.000 0.748 17 L CB -0.535 41.515 42.059 -0.016 0.000 0.905 17 L HN -0.836 7.271 8.230 0.067 0.163 0.439 18 V N -0.243 119.816 119.914 0.242 0.000 2.221 18 V HA -0.484 3.757 4.120 0.202 0.000 0.244 18 V C 2.063 178.329 176.094 0.288 0.000 1.043 18 V CA 3.851 66.288 62.300 0.229 0.000 0.996 18 V CB -0.708 31.227 31.823 0.187 0.000 0.636 18 V HN -0.258 8.082 8.190 0.250 0.000 0.454 19 F N -0.631 119.408 119.950 0.148 0.000 2.094 19 F HA -0.487 4.219 4.527 0.094 -0.123 0.296 19 F C 1.859 177.743 175.800 0.140 0.000 1.070 19 F CA 2.935 61.011 58.000 0.126 0.000 1.255 19 F CB -0.667 38.408 39.000 0.125 0.000 1.000 19 F HN -0.453 8.032 8.300 0.307 0.000 0.490 20 F N -0.602 119.499 119.950 0.252 0.000 2.031 20 F HA -0.534 4.043 4.527 0.083 0.000 0.295 20 F C 1.069 176.936 175.800 0.112 0.000 1.133 20 F CA 3.422 61.492 58.000 0.118 0.000 1.188 20 F CB -0.132 38.902 39.000 0.055 0.000 0.974 20 F HN -0.934 7.573 8.300 0.536 0.114 0.473 21 A N -2.553 120.435 122.820 0.279 0.000 1.915 21 A HA -0.516 3.881 4.320 0.129 0.000 0.220 21 A C 2.225 179.855 177.584 0.077 0.000 1.198 21 A CA 3.208 55.334 52.037 0.147 0.000 0.647 21 A CB -1.023 18.067 19.000 0.151 0.000 0.825 21 A HN -0.014 8.314 8.150 0.371 0.045 0.456 22 E N -2.705 117.562 120.200 0.111 0.000 2.058 22 E HA -0.363 4.015 4.350 0.046 0.000 0.194 22 E C 1.595 178.225 176.600 0.049 0.000 0.997 22 E CA 2.538 58.986 56.400 0.079 0.000 0.801 22 E CB 0.042 29.803 29.700 0.102 0.000 0.746 22 E HN -0.282 8.069 8.360 0.167 0.110 0.450 23 D N -3.501 116.921 120.400 0.038 0.000 2.325 23 D HA 0.063 4.689 4.640 -0.023 0.000 0.225 23 D C -0.226 175.964 176.300 -0.184 0.000 1.096 23 D CA 0.525 54.489 54.000 -0.060 0.000 0.844 23 D CB 0.230 40.984 40.800 -0.078 0.000 0.925 23 D HN -0.460 7.886 8.370 0.092 0.080 0.513 24 V N -0.257 119.559 119.914 -0.164 0.000 2.465 24 V HA -0.131 3.814 4.120 -0.293 0.000 0.230 24 V C 1.585 177.629 176.094 -0.084 0.000 1.084 24 V CA 1.071 63.261 62.300 -0.184 0.000 1.092 24 V CB 1.241 33.000 31.823 -0.107 0.000 0.730 24 V HN -0.371 7.533 8.190 -0.084 0.235 0.491 25 G N -0.632 108.147 108.800 -0.036 0.000 2.697 25 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.200 25 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.200 25 G C -0.952 173.947 174.900 -0.003 0.000 1.106 25 G CA 0.411 45.499 45.100 -0.019 0.000 0.748 25 G HN -0.472 7.806 8.290 -0.019 0.000 0.503 26 S N -0.327 115.375 115.700 0.003 0.000 4.394 26 S HA 0.062 4.547 4.470 0.025 0.000 0.062 26 S C -1.424 173.190 174.600 0.023 0.000 0.861 26 S CA 0.128 58.338 58.200 0.017 0.000 0.857 26 S CB -0.385 62.821 63.200 0.010 0.000 0.727 26 S HN -0.028 8.225 8.310 -0.004 0.054 0.770 27 N N 1.062 119.783 118.700 0.035 0.000 3.464 27 N HA 0.284 5.046 4.740 0.036 0.000 0.335 27 N C -1.308 174.247 175.510 0.075 0.000 1.489 27 N CA -0.641 52.437 53.050 0.047 0.000 0.652 27 N CB 1.290 39.802 38.487 0.042 0.000 2.334 27 N HN -0.450 7.953 8.380 0.039 0.000 0.560 28 K N 1.346 121.806 120.400 0.100 0.000 2.139 28 K HA 0.262 4.632 4.320 0.083 0.000 0.243 28 K C -0.938 175.776 176.600 0.189 0.000 0.983 28 K CA -0.817 55.535 56.287 0.107 0.000 0.890 28 K CB 1.511 34.056 32.500 0.075 0.000 1.090 28 K HN -0.002 8.308 8.250 0.101 0.000 0.445 29 G N -1.313 107.562 108.800 0.125 0.000 2.477 29 G HA2 0.241 4.369 3.960 0.280 0.000 0.197 29 G HA3 0.241 4.272 3.960 0.119 0.000 0.197 29 G C -1.576 173.243 174.900 -0.135 0.000 1.860 29 G CA 0.117 45.274 45.100 0.095 0.000 0.714 29 G HN 0.036 8.368 8.290 0.071 0.000 0.782 30 A N 0.178 122.928 122.820 -0.116 0.000 1.795 30 A HA 0.175 4.398 4.320 -0.161 0.000 0.182 30 A C 1.028 178.565 177.584 -0.077 0.000 2.073 30 A CA 0.147 52.098 52.037 -0.144 0.000 1.402 30 A CB 0.108 18.990 19.000 -0.196 0.000 0.977 30 A HN -0.198 7.914 8.150 -0.062 0.000 0.648 31 I N -0.233 120.296 120.570 -0.069 0.000 2.617 31 I HA -0.124 4.024 4.170 -0.036 0.000 0.256 31 I C 1.868 177.973 176.117 -0.020 0.000 1.167 31 I CA 1.708 62.984 61.300 -0.041 0.000 1.469 31 I CB -0.437 37.537 38.000 -0.044 0.000 1.098 31 I HN -0.135 8.021 8.210 -0.089 0.000 0.436 32 I N -1.926 118.636 120.570 -0.013 0.000 2.163 32 I HA -0.266 3.911 4.170 0.012 0.000 0.243 32 I C 1.633 177.757 176.117 0.012 0.000 1.085 32 I CA 3.225 64.531 61.300 0.010 0.000 1.347 32 I CB -1.472 36.545 38.000 0.028 0.000 1.044 32 I HN -0.254 7.919 8.210 -0.024 0.023 0.408 33 G N -2.502 106.304 108.800 0.010 0.000 2.485 33 G HA2 -0.263 3.710 3.960 0.022 0.000 0.221 33 G HA3 -0.263 3.704 3.960 0.012 0.000 0.221 33 G C 0.634 175.538 174.900 0.007 0.000 1.115 33 G CA 1.820 46.928 45.100 0.014 0.000 0.751 33 G HN 0.246 8.539 8.290 0.005 0.000 0.567 34 L N 0.709 121.932 121.223 -0.000 0.000 2.013 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.204 34 L C 1.953 178.825 176.870 0.003 0.000 1.081 34 L CA 2.129 56.969 54.840 -0.001 0.000 0.751 34 L CB 0.109 42.164 42.059 -0.006 0.000 0.901 34 L HN -0.659 7.398 8.230 -0.005 0.170 0.440 35 M N -2.530 117.072 119.600 0.004 0.000 2.337 35 M HA -0.351 4.133 4.480 0.005 0.000 0.261 35 M C 1.389 177.695 176.300 0.010 0.000 1.067 35 M CA 3.306 58.610 55.300 0.007 0.000 1.074 35 M CB -0.256 32.349 32.600 0.009 0.000 1.395 35 M HN -0.652 7.639 8.290 0.001 0.000 0.431 36 V N -2.779 117.142 119.914 0.011 0.000 3.416 36 V HA 0.143 4.507 4.120 0.014 -0.235 0.334 36 V C 0.450 176.551 176.094 0.012 0.000 1.271 36 V CA -0.707 61.601 62.300 0.014 0.000 1.274 36 V CB -1.615 30.219 31.823 0.018 0.000 1.153 36 V HN -0.330 7.811 8.190 0.011 0.056 0.433 37 G N -1.037 107.769 108.800 0.009 0.000 5.233 37 G HA2 0.300 4.265 3.960 0.008 0.000 0.203 37 G HA3 0.300 4.264 3.960 0.007 0.000 0.203 37 G C -1.518 173.386 174.900 0.006 0.000 0.734 37 G CA 0.019 45.124 45.100 0.008 0.000 0.662 37 G HN -0.357 7.823 8.290 0.008 0.115 0.468 38 G N 0.887 109.691 108.800 0.006 0.000 3.584 38 G HA2 0.268 4.230 3.960 0.004 0.000 0.152 38 G HA3 0.268 4.230 3.960 0.004 0.000 0.152 38 G C -0.620 174.283 174.900 0.005 0.000 1.298 38 G CA 1.364 46.467 45.100 0.005 0.000 0.935 38 G HN -0.407 7.887 8.290 0.007 0.000 0.516 39 V N -0.207 119.711 119.914 0.006 0.000 3.212 39 V HA 0.406 4.529 4.120 0.005 0.000 0.244 39 V C 0.381 176.480 176.094 0.007 0.000 1.151 39 V CA 0.721 63.025 62.300 0.006 0.000 1.119 39 V CB 0.468 32.294 31.823 0.006 0.000 0.838 39 V HN -0.098 8.096 8.190 0.006 0.000 0.470 40 V N 0.000 119.919 119.914 0.008 0.000 2.409 40 V HA 0.000 4.125 4.120 0.009 0.000 0.244 40 V CA 0.000 62.306 62.300 0.010 0.000 1.235 40 V CB 0.000 31.830 31.823 0.011 0.000 1.184 40 V HN 0.000 8.195 8.190 0.008 0.000 0.556