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 2i9f_1_B DATA FIRST_RESID 7 DATA SEQUENCE HHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEPGDLRH DATA SEQUENCE DLNQQERATL SSNVQRFFXI GHGSLTADAG GLTYTVSWVP TKQIQRKVA 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.373 175.328 0.075 0.000 0.993 7 H CA 0.000 56.081 56.048 0.056 0.000 1.023 7 H CB 0.000 29.786 29.762 0.040 0.000 1.292 51 P HA 0.121 nan 4.420 nan 0.000 0.271 51 P C 0.785 178.102 177.300 0.028 0.000 1.218 51 P CA -0.161 62.892 63.100 -0.077 0.000 0.780 51 P CB 0.809 32.570 31.700 0.101 0.000 0.901 52 G N 1.365 110.180 108.800 0.025 0.000 3.474 52 G HA2 0.085 4.046 3.960 0.001 0.000 0.269 52 G HA3 0.085 4.046 3.960 0.001 0.000 0.269 52 G C 0.175 175.058 174.900 -0.029 0.000 1.339 52 G CA -0.305 44.770 45.100 -0.043 0.000 1.258 52 G HN 0.609 nan 8.290 nan 0.000 0.560 53 D N -0.697 119.724 120.400 0.035 0.000 2.570 53 D HA 0.171 4.811 4.640 0.001 0.000 0.266 53 D C 1.784 178.113 176.300 0.050 0.000 1.182 53 D CA -0.991 53.028 54.000 0.031 0.000 1.088 53 D CB 0.106 40.932 40.800 0.044 0.000 1.186 53 D HN -0.056 nan 8.370 nan 0.000 0.618 54 L N -0.893 120.352 121.223 0.036 0.000 2.265 54 L HA -0.060 4.281 4.340 0.001 0.000 0.215 54 L C 2.509 179.414 176.870 0.058 0.000 1.117 54 L CA 0.927 55.787 54.840 0.033 0.000 0.782 54 L CB -0.388 41.668 42.059 -0.004 0.000 0.914 54 L HN 0.240 nan 8.230 nan 0.000 0.441 55 R N -1.269 119.273 120.500 0.071 0.000 2.120 55 R HA -0.179 4.161 4.340 0.001 0.000 0.234 55 R C 2.258 178.603 176.300 0.075 0.000 1.123 55 R CA 0.804 56.945 56.100 0.067 0.000 0.975 55 R CB -0.533 29.806 30.300 0.064 0.000 0.866 55 R HN 0.396 nan 8.270 nan 0.000 0.446 56 H N 1.225 120.292 119.070 -0.006 0.000 2.460 56 H HA -0.138 4.419 4.556 0.000 0.000 0.297 56 H C 0.395 175.718 175.328 -0.008 0.000 1.103 56 H CA 1.393 57.434 56.048 -0.013 0.000 1.292 56 H CB 0.236 29.988 29.762 -0.016 0.000 1.376 56 H HN 0.234 nan 8.280 nan 0.000 0.531 57 D N 0.020 120.489 120.400 0.115 0.000 2.369 57 D HA 0.127 4.768 4.640 0.001 0.000 0.211 57 D C 0.291 176.599 176.300 0.014 0.000 1.077 57 D CA 0.039 54.078 54.000 0.066 0.000 0.842 57 D CB 0.944 41.793 40.800 0.081 0.000 0.947 57 D HN 0.299 nan 8.370 nan 0.000 0.509 58 L N 1.682 122.908 121.223 0.004 0.000 2.334 58 L HA 0.300 4.640 4.340 0.001 0.000 0.276 58 L C 0.785 177.648 176.870 -0.011 0.000 1.014 58 L CA -0.973 53.869 54.840 0.004 0.000 0.815 58 L CB 1.912 43.984 42.059 0.021 0.000 1.268 58 L HN -0.079 nan 8.230 nan 0.000 0.428 59 N N 1.141 119.837 118.700 -0.006 0.000 2.379 59 N HA 0.030 4.770 4.740 0.001 0.000 0.260 59 N C 0.378 175.889 175.510 0.001 0.000 1.254 59 N CA -0.777 52.267 53.050 -0.009 0.000 0.958 59 N CB 1.072 39.554 38.487 -0.007 0.000 1.208 59 N HN 0.633 nan 8.380 nan 0.000 0.532 60 Q N -0.068 119.732 119.800 0.000 0.000 2.096 60 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 60 Q C 1.906 177.913 176.000 0.011 0.000 0.982 60 Q CA 1.744 57.551 55.803 0.007 0.000 0.850 60 Q CB -0.263 28.479 28.738 0.007 0.000 0.901 60 Q HN 0.802 nan 8.270 nan 0.000 0.422 61 Q N 0.281 120.087 119.800 0.010 0.000 2.050 61 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 61 Q C 1.607 177.620 176.000 0.022 0.000 0.980 61 Q CA 1.589 57.400 55.803 0.013 0.000 0.840 61 Q CB -0.028 28.717 28.738 0.011 0.000 0.898 61 Q HN 0.453 nan 8.270 nan 0.000 0.424 62 E N 0.203 120.418 120.200 0.025 0.000 2.031 62 E HA -0.180 4.170 4.350 0.001 0.000 0.193 62 E C 2.277 178.908 176.600 0.051 0.000 0.994 62 E CA 1.215 57.638 56.400 0.037 0.000 0.800 62 E CB -0.035 29.683 29.700 0.030 0.000 0.752 62 E HN 0.306 nan 8.360 nan 0.000 0.447 63 R N 0.493 121.018 120.500 0.042 0.000 2.096 63 R HA -0.188 4.153 4.340 0.001 0.000 0.240 63 R C 2.359 178.686 176.300 0.045 0.000 1.139 63 R CA 1.452 57.582 56.100 0.050 0.000 0.952 63 R CB -0.424 29.897 30.300 0.034 0.000 0.854 63 R HN 0.145 nan 8.270 nan 0.000 0.436 64 A N 0.237 123.073 122.820 0.027 0.000 1.902 64 A HA -0.160 4.160 4.320 0.001 0.000 0.217 64 A C 2.175 179.767 177.584 0.013 0.000 1.181 64 A CA 1.965 54.009 52.037 0.012 0.000 0.623 64 A CB -0.893 18.110 19.000 0.004 0.000 0.818 64 A HN 0.319 nan 8.150 nan 0.000 0.443 65 T N 0.829 115.400 114.554 0.028 0.000 2.635 65 T HA -0.186 4.164 4.350 0.001 0.000 0.267 65 T C 1.808 176.544 174.700 0.061 0.000 1.040 65 T CA 1.737 63.861 62.100 0.038 0.000 1.156 65 T CB -0.508 68.397 68.868 0.061 0.000 0.863 65 T HN 0.394 nan 8.240 nan 0.000 0.430 66 L N 1.442 122.740 121.223 0.126 0.000 2.046 66 L HA -0.135 4.205 4.340 0.001 0.000 0.208 66 L C 2.982 179.914 176.870 0.104 0.000 1.077 66 L CA 1.566 56.544 54.840 0.230 0.000 0.747 66 L CB -0.940 41.316 42.059 0.328 0.000 0.896 66 L HN 0.420 nan 8.230 nan 0.000 0.432 67 S N -1.184 114.545 115.700 0.047 0.000 2.383 67 S HA -0.258 4.212 4.470 0.001 0.000 0.229 67 S C 2.191 176.731 174.600 -0.101 0.000 1.030 67 S CA 1.707 59.897 58.200 -0.017 0.000 1.002 67 S CB -0.537 62.653 63.200 -0.017 0.000 0.829 67 S HN 0.399 nan 8.310 nan 0.000 0.467 68 S N 1.933 117.568 115.700 -0.109 0.000 2.383 68 S HA -0.090 4.380 4.470 0.001 0.000 0.227 68 S C 1.903 176.308 174.600 -0.324 0.000 1.026 68 S CA 1.173 59.273 58.200 -0.167 0.000 0.981 68 S CB -0.834 62.300 63.200 -0.110 0.000 0.818 68 S HN 0.621 nan 8.310 nan 0.000 0.472 69 N N 1.373 119.830 118.700 -0.405 0.000 2.043 69 N HA -0.078 4.663 4.740 0.001 0.000 0.193 69 N C 1.791 176.506 175.510 -1.324 0.000 1.037 69 N CA 1.570 54.058 53.050 -0.938 0.000 0.851 69 N CB -1.031 37.048 38.487 -0.679 0.000 1.027 69 N HN 0.273 nan 8.380 nan 0.000 0.422 70 V N 1.263 120.748 119.914 -0.715 0.000 2.407 70 V HA -0.222 3.898 4.120 0.001 0.000 0.248 70 V C 2.505 178.482 176.094 -0.195 0.000 1.055 70 V CA 1.661 63.746 62.300 -0.359 0.000 1.049 70 V CB -0.526 31.244 31.823 -0.088 0.000 0.662 70 V HN 0.403 nan 8.190 nan 0.000 0.455 71 Q N -0.283 119.369 119.800 -0.247 0.000 2.123 71 Q HA -0.225 4.115 4.340 0.001 0.000 0.199 71 Q C 2.395 178.309 176.000 -0.143 0.000 0.966 71 Q CA 1.435 57.130 55.803 -0.179 0.000 0.845 71 Q CB -0.038 28.595 28.738 -0.175 0.000 0.907 71 Q HN 0.425 nan 8.270 nan 0.000 0.439 72 R N 0.031 120.374 120.500 -0.262 0.000 2.066 72 R HA -0.108 4.232 4.340 0.001 0.000 0.232 72 R C 1.842 178.097 176.300 -0.076 0.000 1.131 72 R CA 1.695 57.669 56.100 -0.209 0.000 0.955 72 R CB -0.882 29.229 30.300 -0.315 0.000 0.851 72 R HN 0.285 nan 8.270 nan 0.000 0.432 73 F N -0.097 119.808 119.950 -0.074 0.000 2.120 73 F HA -0.060 4.467 4.527 0.000 0.000 0.300 73 F C 1.477 177.286 175.800 0.016 0.000 1.095 73 F CA 0.281 58.260 58.000 -0.035 0.000 1.249 73 F CB -1.296 37.722 39.000 0.030 0.000 0.995 73 F HN -0.023 nan 8.300 nan 0.000 0.480 77 G N 1.302 109.977 108.800 -0.208 0.000 2.157 77 G HA2 -0.218 3.743 3.960 0.001 0.000 0.239 77 G HA3 -0.218 3.743 3.960 0.001 0.000 0.239 77 G C -0.000 174.927 174.900 0.046 0.000 0.982 77 G CA 0.506 45.539 45.100 -0.112 0.000 0.650 77 G HN 0.759 nan 8.290 nan 0.000 0.527 78 H N -0.028 119.055 119.070 0.021 0.000 2.505 78 H HA 0.504 5.061 4.556 0.001 0.000 0.355 78 H C 1.111 176.500 175.328 0.100 0.000 1.179 78 H CA -0.190 55.867 56.048 0.015 0.000 1.343 78 H CB 1.284 31.002 29.762 -0.074 0.000 1.501 78 H HN 1.230 nan 8.280 nan 0.000 0.569 79 G N 0.384 109.258 108.800 0.123 0.000 2.693 79 G HA2 -0.224 3.736 3.960 0.001 0.000 0.226 79 G HA3 -0.224 3.736 3.960 0.001 0.000 0.226 79 G C -0.551 174.359 174.900 0.016 0.000 1.354 79 G CA -0.159 44.928 45.100 -0.023 0.000 0.873 79 G HN 0.704 nan 8.290 nan 0.000 0.562 80 S N -1.116 114.537 115.700 -0.078 0.000 2.647 80 S HA 0.610 5.080 4.470 0.001 0.000 0.300 80 S C -0.805 173.879 174.600 0.141 0.000 1.129 80 S CA -0.304 57.910 58.200 0.023 0.000 1.029 80 S CB 1.254 64.445 63.200 -0.016 0.000 1.007 80 S HN 1.658 nan 8.310 nan 0.000 0.484 81 L N 6.127 127.471 121.223 0.202 0.000 2.280 81 L HA 0.760 5.100 4.340 0.001 0.000 0.287 81 L C -0.052 176.894 176.870 0.127 0.000 1.023 81 L CA 0.299 55.289 54.840 0.250 0.000 0.819 81 L CB 1.423 43.598 42.059 0.193 0.000 1.212 81 L HN 0.830 nan 8.230 nan 0.000 0.420 82 T N 2.129 116.755 114.554 0.120 0.000 2.916 82 T HA 0.959 5.309 4.350 0.001 0.000 0.292 82 T C -0.530 174.214 174.700 0.074 0.000 1.064 82 T CA -0.493 61.651 62.100 0.074 0.000 1.011 82 T CB 1.806 70.706 68.868 0.052 0.000 1.152 82 T HN 0.818 nan 8.240 nan 0.000 0.510 83 A N 1.404 124.257 122.820 0.053 0.000 2.386 83 A HA 0.842 5.162 4.320 0.001 0.000 0.311 83 A C -0.783 176.823 177.584 0.036 0.000 1.068 83 A CA -0.763 51.303 52.037 0.048 0.000 0.743 83 A CB 1.287 20.313 19.000 0.043 0.000 1.258 83 A HN 1.055 nan 8.150 nan 0.000 0.429 84 D N 0.448 120.868 120.400 0.033 0.000 2.758 84 D HA 0.638 5.279 4.640 0.001 0.000 0.262 84 D C 1.139 177.453 176.300 0.022 0.000 1.113 84 D CA 0.137 54.152 54.000 0.025 0.000 1.114 84 D CB 0.441 41.256 40.800 0.024 0.000 1.363 84 D HN 0.531 nan 8.370 nan 0.000 0.617 85 A N -0.073 122.757 122.820 0.018 0.000 1.884 85 A HA -0.048 4.272 4.320 0.001 0.000 0.219 85 A C 2.107 179.701 177.584 0.016 0.000 1.197 85 A CA 3.058 55.105 52.037 0.015 0.000 0.637 85 A CB -1.906 17.102 19.000 0.013 0.000 0.827 85 A HN 0.665 nan 8.150 nan 0.000 0.450 86 G N -1.787 107.023 108.800 0.018 0.000 2.545 86 G HA2 0.240 4.200 3.960 0.001 0.000 0.217 86 G HA3 0.240 4.200 3.960 0.001 0.000 0.217 86 G C 1.009 175.921 174.900 0.021 0.000 1.218 86 G CA 1.653 46.764 45.100 0.018 0.000 0.787 86 G HN 1.606 nan 8.290 nan 0.000 0.571 87 G N -1.590 107.226 108.800 0.027 0.000 2.600 87 G HA2 0.355 4.315 3.960 0.001 0.000 0.103 87 G HA3 0.355 4.315 3.960 0.001 0.000 0.103 87 G C -1.204 173.722 174.900 0.044 0.000 1.090 87 G CA -0.466 44.653 45.100 0.031 0.000 1.090 87 G HN 0.380 nan 8.290 nan 0.000 0.500 88 L N 0.571 121.827 121.223 0.056 0.000 2.352 88 L HA 0.776 5.116 4.340 0.001 0.000 0.269 88 L C -0.248 176.680 176.870 0.097 0.000 1.034 88 L CA -0.689 54.200 54.840 0.083 0.000 0.806 88 L CB 2.225 44.344 42.059 0.099 0.000 1.244 88 L HN 0.485 nan 8.230 nan 0.000 0.447 89 T N 0.115 114.744 114.554 0.125 0.000 2.921 89 T HA 0.363 4.713 4.350 0.001 0.000 0.297 89 T C -1.561 173.270 174.700 0.219 0.000 1.013 89 T CA -0.437 61.745 62.100 0.136 0.000 0.990 89 T CB 1.249 70.170 68.868 0.087 0.000 1.023 89 T HN 0.303 nan 8.240 nan 0.000 0.447 90 Y N 2.187 122.554 120.300 0.112 0.000 2.352 90 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 90 Y C -0.191 175.786 175.900 0.129 0.000 0.992 90 Y CA -0.601 57.590 58.100 0.151 0.000 1.100 90 Y CB 1.878 40.484 38.460 0.243 0.000 1.192 90 Y HN 0.606 nan 8.280 nan 0.000 0.458 91 T N 6.134 120.387 114.554 -0.502 0.000 2.916 91 T HA 0.681 5.031 4.350 0.001 0.000 0.298 91 T C -2.197 172.166 174.700 -0.562 0.000 1.031 91 T CA -0.546 61.326 62.100 -0.381 0.000 0.993 91 T CB 0.800 69.592 68.868 -0.127 0.000 1.045 91 T HN 0.682 nan 8.240 nan 0.000 0.454 92 V N 3.801 123.533 119.914 -0.302 0.000 3.012 92 V HA 0.840 4.960 4.120 0.001 0.000 0.307 92 V C -1.079 175.127 176.094 0.187 0.000 1.166 92 V CA -0.369 61.856 62.300 -0.125 0.000 0.974 92 V CB 2.662 34.424 31.823 -0.101 0.000 1.040 92 V HN 1.027 nan 8.190 nan 0.000 0.428 93 S N 5.053 120.863 115.700 0.183 0.000 2.566 93 S HA 0.931 5.402 4.470 0.001 0.000 0.298 93 S C -1.287 173.536 174.600 0.371 0.000 1.083 93 S CA -0.367 58.008 58.200 0.292 0.000 0.978 93 S CB 1.664 64.914 63.200 0.083 0.000 1.073 93 S HN 1.212 nan 8.310 nan 0.000 0.491 94 W N -0.605 120.664 121.300 -0.053 0.000 3.057 94 W HA 0.655 5.316 4.660 0.001 0.000 0.328 94 W C -2.585 173.939 176.519 0.008 0.000 1.232 94 W CA -1.182 56.123 57.345 -0.066 0.000 1.187 94 W CB 0.293 29.725 29.460 -0.046 0.000 1.417 94 W HN 0.398 nan 8.180 nan 0.000 0.569 95 V N 3.959 123.908 119.914 0.058 0.000 2.383 95 V HA 0.424 4.544 4.120 0.001 0.000 0.275 95 V C -1.273 174.835 176.094 0.023 0.000 1.036 95 V CA -1.460 60.794 62.300 -0.077 0.000 0.889 95 V CB 0.643 32.461 31.823 -0.008 0.000 0.985 95 V HN 0.424 nan 8.190 nan 0.000 0.459 96 P HA 0.232 nan 4.420 nan 0.000 0.279 96 P C 0.068 177.438 177.300 0.116 0.000 1.282 96 P CA -0.253 62.903 63.100 0.094 0.000 0.788 96 P CB 0.431 32.105 31.700 -0.044 0.000 1.139 97 T N -2.306 112.338 114.554 0.151 0.000 2.908 97 T HA -0.024 4.326 4.350 0.001 0.000 0.325 97 T C 1.248 175.981 174.700 0.056 0.000 1.092 97 T CA -0.143 62.018 62.100 0.101 0.000 1.125 97 T CB 0.262 69.187 68.868 0.096 0.000 1.016 97 T HN 0.377 nan 8.240 nan 0.000 0.550 98 K N 0.958 121.383 120.400 0.043 0.000 2.113 98 K HA -0.222 4.099 4.320 0.001 0.000 0.208 98 K C 2.405 179.015 176.600 0.017 0.000 1.047 98 K CA 2.033 58.334 56.287 0.023 0.000 0.928 98 K CB -0.615 31.898 32.500 0.022 0.000 0.716 98 K HN 0.828 nan 8.250 nan 0.000 0.446 99 Q N -0.160 119.654 119.800 0.024 0.000 2.096 99 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 99 Q C 1.996 178.004 176.000 0.014 0.000 0.982 99 Q CA 1.977 57.791 55.803 0.019 0.000 0.850 99 Q CB -0.077 28.676 28.738 0.024 0.000 0.901 99 Q HN 0.496 nan 8.270 nan 0.000 0.422 100 I N 0.223 120.805 120.570 0.019 0.000 2.480 100 I HA -0.205 3.965 4.170 0.001 0.000 0.251 100 I C 2.688 178.795 176.117 -0.017 0.000 1.124 100 I CA 0.552 61.857 61.300 0.008 0.000 1.444 100 I CB -0.346 37.670 38.000 0.026 0.000 1.098 100 I HN 0.314 nan 8.210 nan 0.000 0.428 101 Q N 1.716 121.503 119.800 -0.021 0.000 2.096 101 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 101 Q C 2.255 178.235 176.000 -0.032 0.000 0.982 101 Q CA 1.727 57.505 55.803 -0.042 0.000 0.850 101 Q CB -0.115 28.604 28.738 -0.032 0.000 0.901 101 Q HN 0.442 nan 8.270 nan 0.000 0.422 102 R N 0.008 120.498 120.500 -0.016 0.000 2.096 102 R HA -0.090 4.250 4.340 0.001 0.000 0.235 102 R C 2.377 178.669 176.300 -0.013 0.000 1.127 102 R CA 1.362 57.455 56.100 -0.012 0.000 0.968 102 R CB 0.002 30.300 30.300 -0.004 0.000 0.861 102 R HN 0.248 nan 8.270 nan 0.000 0.440 103 K N 0.113 120.506 120.400 -0.012 0.000 2.167 103 K HA -0.049 4.271 4.320 0.001 0.000 0.203 103 K C 1.951 178.541 176.600 -0.016 0.000 1.052 103 K CA 1.397 57.679 56.287 -0.009 0.000 0.956 103 K CB 0.226 32.724 32.500 -0.002 0.000 0.735 103 K HN 0.170 nan 8.250 nan 0.000 0.451 104 V N -3.110 116.785 119.914 -0.033 0.000 3.661 104 V HA 0.381 4.502 4.120 0.001 0.000 0.271 104 V C 0.521 176.581 176.094 -0.057 0.000 1.315 104 V CA -0.111 62.161 62.300 -0.047 0.000 1.072 104 V CB 0.260 32.038 31.823 -0.075 0.000 0.830 104 V HN 0.086 nan 8.190 nan 0.000 0.443 105 A N 0.000 122.789 122.820 -0.052 0.000 2.254 105 A HA 0.000 4.320 4.320 0.001 0.000 0.244 105 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 105 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486