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 2cjs_1_C DATA FIRST_RESID 89 DATA SEQUENCE APTCGICHKT KFADGCGHNC SYCQTKFCAR CGGRVSLRSN KVMWVCNLCR DATA SEQUENCE KQQE 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.607 177.584 0.039 0.000 1.274 89 A CA 0.000 52.048 52.037 0.019 0.000 0.836 89 A CB 0.000 19.001 19.000 0.001 0.000 0.831 90 P HA 0.255 nan 4.420 nan 0.000 0.261 90 P C 0.326 177.693 177.300 0.112 0.000 1.183 90 P CA 1.007 64.199 63.100 0.153 0.000 0.761 90 P CB 0.696 32.533 31.700 0.230 0.000 0.785 91 T N -0.012 114.578 114.554 0.060 0.000 2.942 91 T HA 0.260 4.609 4.350 -0.002 0.000 0.289 91 T C -0.012 174.625 174.700 -0.104 0.000 1.044 91 T CA -0.934 61.068 62.100 -0.163 0.000 1.023 91 T CB 1.016 69.846 68.868 -0.064 0.000 1.123 91 T HN 0.541 nan 8.240 nan 0.000 0.512 92 C N 1.661 120.724 119.300 -0.395 0.000 2.596 92 C HA 0.496 4.954 4.460 -0.002 0.000 0.414 92 C C 2.045 177.016 174.990 -0.033 0.000 1.396 92 C CA 0.526 59.498 59.018 -0.076 0.000 1.698 92 C CB -1.251 26.394 27.740 -0.159 0.000 2.572 92 C HN 1.091 nan 8.230 nan 0.000 0.604 93 G N 5.202 114.049 108.800 0.080 0.000 2.848 93 G HA2 0.059 4.018 3.960 -0.002 0.000 0.208 93 G HA3 0.059 4.018 3.960 -0.002 0.000 0.208 93 G C 1.044 175.777 174.900 -0.279 0.000 1.152 93 G CA 0.431 45.513 45.100 -0.030 0.000 0.789 93 G HN 0.761 nan 8.290 nan 0.000 0.531 94 I N 0.796 121.215 120.570 -0.251 0.000 2.900 94 I HA 0.025 4.194 4.170 -0.002 0.000 0.251 94 I C 2.827 178.738 176.117 -0.344 0.000 1.102 94 I CA 0.778 61.941 61.300 -0.228 0.000 1.457 94 I CB -1.048 36.923 38.000 -0.048 0.000 1.285 94 I HN 0.329 nan 8.210 nan 0.000 0.459 95 C N -0.726 118.426 119.300 -0.246 0.000 2.563 95 C HA 0.196 4.655 4.460 -0.002 0.000 0.268 95 C C 1.295 176.225 174.990 -0.099 0.000 1.365 95 C CA -0.073 58.868 59.018 -0.129 0.000 1.754 95 C CB -1.175 26.533 27.740 -0.054 0.000 1.932 95 C HN 0.622 nan 8.230 nan 0.000 0.536 96 H N 0.940 120.008 119.070 -0.003 0.000 2.861 96 H HA -0.156 4.398 4.556 -0.003 0.000 0.289 96 H C 0.935 176.236 175.328 -0.046 0.000 1.176 96 H CA 1.642 57.679 56.048 -0.019 0.000 1.146 96 H CB -1.653 28.108 29.762 -0.003 0.000 1.330 96 H HN 0.736 nan 8.280 nan 0.000 0.379 97 K N -0.701 119.685 120.400 -0.025 0.000 2.494 97 K HA 0.096 4.414 4.320 -0.002 0.000 0.201 97 K C 0.631 177.165 176.600 -0.110 0.000 1.338 97 K CA 0.472 56.736 56.287 -0.039 0.000 0.935 97 K CB 0.643 33.130 32.500 -0.022 0.000 1.514 97 K HN -0.049 nan 8.250 nan 0.000 0.490 98 T N 3.297 117.746 114.554 -0.175 0.000 2.888 98 T HA 0.107 4.456 4.350 -0.002 0.000 0.301 98 T C -0.208 174.233 174.700 -0.431 0.000 1.001 98 T CA 0.504 62.450 62.100 -0.256 0.000 1.147 98 T CB 0.649 69.350 68.868 -0.278 0.000 0.931 98 T HN 0.003 nan 8.240 nan 0.000 0.541 99 K N 2.212 122.416 120.400 -0.327 0.000 2.159 99 K HA 0.424 4.743 4.320 -0.002 0.000 0.266 99 K C -0.803 175.604 176.600 -0.321 0.000 0.975 99 K CA -0.533 55.566 56.287 -0.314 0.000 0.865 99 K CB 0.895 33.316 32.500 -0.131 0.000 1.087 99 K HN 0.382 nan 8.250 nan 0.000 0.446 100 F N 1.521 121.450 119.950 -0.036 0.000 2.404 100 F HA 0.306 4.831 4.527 -0.002 0.000 0.345 100 F C 0.901 176.668 175.800 -0.055 0.000 1.110 100 F CA -0.788 57.176 58.000 -0.060 0.000 1.130 100 F CB 0.946 39.894 39.000 -0.088 0.000 1.129 100 F HN 0.516 nan 8.300 nan 0.000 0.500 101 A N 2.135 125.038 122.820 0.139 0.000 2.406 101 A HA 0.195 4.514 4.320 -0.002 0.000 0.243 101 A C -0.115 177.491 177.584 0.037 0.000 1.082 101 A CA -0.716 51.357 52.037 0.060 0.000 0.786 101 A CB 0.008 19.025 19.000 0.029 0.000 1.029 101 A HN 0.674 nan 8.150 nan 0.000 0.495 102 D N 0.396 120.799 120.400 0.005 0.000 2.533 102 D HA 0.349 4.987 4.640 -0.002 0.000 0.236 102 D C 1.381 177.640 176.300 -0.069 0.000 1.137 102 D CA 2.081 56.065 54.000 -0.027 0.000 0.867 102 D CB 0.333 41.118 40.800 -0.026 0.000 1.170 102 D HN 1.134 nan 8.370 nan 0.000 0.474 103 G N 1.360 110.090 108.800 -0.117 0.000 2.184 103 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.264 103 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.264 103 G C 0.553 175.299 174.900 -0.257 0.000 0.975 103 G CA 0.436 45.432 45.100 -0.173 0.000 0.642 103 G HN 0.639 nan 8.290 nan 0.000 0.536 104 C N 0.362 119.516 119.300 -0.243 0.000 2.347 104 C HA 0.907 5.366 4.460 -0.002 0.000 0.366 104 C C 1.285 175.889 174.990 -0.643 0.000 1.241 104 C CA 0.714 59.547 59.018 -0.308 0.000 2.360 104 C CB 0.536 28.229 27.740 -0.078 0.000 2.290 104 C HN 2.236 nan 8.230 nan 0.000 0.587 105 G N 0.888 109.266 108.800 -0.703 0.000 2.699 105 G HA2 0.062 4.021 3.960 -0.002 0.000 0.686 105 G HA3 0.062 4.021 3.960 -0.002 0.000 0.686 105 G C -1.486 172.603 174.900 -1.352 0.000 1.301 105 G CA -0.709 43.758 45.100 -1.056 0.000 0.816 105 G HN 0.949 nan 8.290 nan 0.000 0.595 106 H N -0.201 118.216 119.070 -1.089 0.000 2.690 106 H HA 0.586 5.141 4.556 -0.001 0.000 0.368 106 H C 0.138 174.883 175.328 -0.970 0.000 1.150 106 H CA -0.670 54.649 56.048 -1.216 0.000 1.174 106 H CB 1.439 30.051 29.762 -1.917 0.000 1.684 106 H HN 0.609 nan 8.280 nan 0.000 0.538 107 N N 0.455 118.890 118.700 -0.442 0.000 2.455 107 N HA 0.169 4.908 4.740 -0.002 0.000 0.280 107 N C -0.752 174.847 175.510 0.149 0.000 1.055 107 N CA -0.383 52.584 53.050 -0.137 0.000 0.961 107 N CB 0.901 39.339 38.487 -0.082 0.000 1.121 107 N HN 0.506 nan 8.380 nan 0.000 0.476 108 C N 2.204 121.742 119.300 0.397 0.000 2.590 108 C HA -0.012 4.446 4.460 -0.002 0.000 0.411 108 C C 1.750 176.936 174.990 0.327 0.000 1.420 108 C CA 0.023 59.346 59.018 0.507 0.000 1.643 108 C CB -1.069 26.903 27.740 0.386 0.000 2.528 108 C HN 0.807 nan 8.230 nan 0.000 0.606 109 S N 3.301 119.209 115.700 0.346 0.000 2.474 109 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 109 S C 1.169 175.934 174.600 0.275 0.000 0.997 109 S CA 0.999 59.356 58.200 0.262 0.000 0.949 109 S CB -0.260 63.080 63.200 0.233 0.000 0.766 109 S HN 0.943 nan 8.310 nan 0.000 0.517 110 Y N 1.070 121.438 120.300 0.112 0.000 2.265 110 Y HA 0.037 4.586 4.550 -0.002 0.000 0.290 110 Y C 2.511 178.453 175.900 0.069 0.000 1.137 110 Y CA 0.405 58.549 58.100 0.074 0.000 1.147 110 Y CB -0.896 37.598 38.460 0.057 0.000 1.104 110 Y HN 0.411 nan 8.280 nan 0.000 0.514 111 C N 0.124 119.454 119.300 0.051 0.000 2.673 111 C HA 0.222 4.681 4.460 -0.002 0.000 0.264 111 C C 1.006 176.004 174.990 0.014 0.000 1.304 111 C CA 0.352 59.324 59.018 -0.077 0.000 1.727 111 C CB -0.211 27.492 27.740 -0.061 0.000 1.932 111 C HN 0.651 nan 8.230 nan 0.000 0.563 112 Q N 0.272 120.124 119.800 0.086 0.000 2.362 112 Q HA -0.159 4.180 4.340 -0.002 0.000 0.220 112 Q C 0.125 176.174 176.000 0.081 0.000 0.713 112 Q CA 1.746 57.597 55.803 0.080 0.000 1.345 112 Q CB -2.721 26.040 28.738 0.038 0.000 1.570 112 Q HN 0.792 nan 8.270 nan 0.000 0.701 113 T N 1.569 116.196 114.554 0.121 0.000 2.916 113 T HA 0.199 4.548 4.350 -0.002 0.000 0.303 113 T C 0.652 175.462 174.700 0.182 0.000 1.025 113 T CA -0.003 62.180 62.100 0.138 0.000 1.142 113 T CB 1.086 70.041 68.868 0.146 0.000 0.947 113 T HN 0.114 nan 8.240 nan 0.000 0.544 114 K N 3.192 123.648 120.400 0.093 0.000 2.297 114 K HA 0.402 4.721 4.320 -0.002 0.000 0.286 114 K C -0.675 176.040 176.600 0.191 0.000 1.053 114 K CA -0.530 55.731 56.287 -0.042 0.000 0.940 114 K CB 0.243 32.608 32.500 -0.225 0.000 1.019 114 K HN 0.566 nan 8.250 nan 0.000 0.475 115 F N 2.394 122.406 119.950 0.103 0.000 2.603 115 F HA 0.539 5.064 4.527 -0.002 0.000 0.317 115 F C -0.279 175.736 175.800 0.359 0.000 1.066 115 F CA -1.475 56.671 58.000 0.242 0.000 0.941 115 F CB 0.073 39.156 39.000 0.138 0.000 1.291 115 F HN 0.549 nan 8.300 nan 0.000 0.472 116 C N 1.190 120.840 119.300 0.582 0.000 2.345 116 C HA 0.831 5.289 4.460 -0.002 0.000 0.369 116 C C 1.761 177.011 174.990 0.433 0.000 1.273 116 C CA 0.033 59.307 59.018 0.426 0.000 2.310 116 C CB 0.685 28.514 27.740 0.148 0.000 2.219 116 C HN 1.290 nan 8.230 nan 0.000 0.587 117 A N 0.304 123.304 122.820 0.300 0.000 2.076 117 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 117 A C 2.270 179.995 177.584 0.235 0.000 1.160 117 A CA 1.283 53.493 52.037 0.289 0.000 0.653 117 A CB -0.639 18.483 19.000 0.203 0.000 0.801 117 A HN 0.921 nan 8.150 nan 0.000 0.455 118 R N -2.020 118.588 120.500 0.180 0.000 2.299 118 R HA 0.071 4.410 4.340 -0.002 0.000 0.197 118 R C 0.462 176.821 176.300 0.098 0.000 0.971 118 R CA 0.719 56.887 56.100 0.113 0.000 1.030 118 R CB -0.146 30.195 30.300 0.069 0.000 0.932 118 R HN 0.514 nan 8.270 nan 0.000 0.477 119 C N -0.185 119.206 119.300 0.152 0.000 3.115 119 C HA 0.488 4.947 4.460 -0.002 0.000 0.277 119 C C 0.671 175.529 174.990 -0.220 0.000 1.460 119 C CA -0.494 58.546 59.018 0.036 0.000 1.789 119 C CB 0.243 28.046 27.740 0.106 0.000 2.674 119 C HN 0.601 nan 8.230 nan 0.000 0.582 120 G N -0.625 108.057 108.800 -0.195 0.000 2.342 120 G HA2 0.578 4.537 3.960 -0.002 0.000 0.297 120 G HA3 0.578 4.537 3.960 -0.002 0.000 0.297 120 G C -0.978 173.936 174.900 0.024 0.000 1.313 120 G CA 0.333 45.093 45.100 -0.566 0.000 0.830 120 G HN 0.456 nan 8.290 nan 0.000 0.506 121 G N -1.328 107.531 108.800 0.098 0.000 2.782 121 G HA2 0.730 4.688 3.960 -0.002 0.000 0.304 121 G HA3 0.730 4.688 3.960 -0.002 0.000 0.304 121 G C -1.399 173.521 174.900 0.033 0.000 1.315 121 G CA -0.583 44.621 45.100 0.174 0.000 0.791 121 G HN 0.618 nan 8.290 nan 0.000 0.519 122 R N -0.710 119.574 120.500 -0.360 0.000 2.686 122 R HA 0.661 4.999 4.340 -0.002 0.000 0.286 122 R C -1.712 174.308 176.300 -0.466 0.000 0.969 122 R CA -0.464 55.114 56.100 -0.871 0.000 0.898 122 R CB 2.296 31.781 30.300 -1.359 0.000 1.183 122 R HN 0.338 nan 8.270 nan 0.000 0.456 123 V N 2.696 122.366 119.914 -0.407 0.000 2.448 123 V HA 0.388 4.507 4.120 -0.002 0.000 0.295 123 V C -0.568 175.382 176.094 -0.239 0.000 1.025 123 V CA -0.622 61.532 62.300 -0.244 0.000 0.859 123 V CB 1.951 33.679 31.823 -0.159 0.000 0.988 123 V HN 0.788 nan 8.190 nan 0.000 0.431 124 S N 5.304 120.895 115.700 -0.182 0.000 2.454 124 S HA 0.730 5.199 4.470 -0.002 0.000 0.306 124 S C -0.762 173.784 174.600 -0.091 0.000 1.100 124 S CA -0.434 57.683 58.200 -0.138 0.000 1.087 124 S CB 1.502 64.629 63.200 -0.122 0.000 1.019 124 S HN 0.592 nan 8.310 nan 0.000 0.480 125 L N 4.793 125.975 121.223 -0.069 0.000 2.343 125 L HA 0.626 4.965 4.340 -0.002 0.000 0.278 125 L C 0.175 177.024 176.870 -0.036 0.000 0.996 125 L CA 0.127 54.938 54.840 -0.049 0.000 0.831 125 L CB 0.401 42.434 42.059 -0.043 0.000 1.232 125 L HN 0.841 nan 8.230 nan 0.000 0.413 126 R N 2.139 122.620 120.500 -0.031 0.000 3.724 126 R HA -0.245 4.094 4.340 -0.002 0.000 0.526 126 R C 0.563 176.849 176.300 -0.024 0.000 0.241 126 R CA 1.252 57.338 56.100 -0.024 0.000 1.638 126 R CB -1.569 28.720 30.300 -0.017 0.000 0.980 126 R HN 0.841 nan 8.270 nan 0.000 0.575 127 S N 0.609 116.299 115.700 -0.016 0.000 2.577 127 S HA 0.029 4.498 4.470 -0.002 0.000 0.219 127 S C 0.796 175.391 174.600 -0.008 0.000 0.962 127 S CA 0.342 58.534 58.200 -0.013 0.000 0.921 127 S CB -0.120 63.075 63.200 -0.009 0.000 0.789 127 S HN 0.651 nan 8.310 nan 0.000 0.497 128 N N 0.639 119.335 118.700 -0.008 0.000 2.194 128 N HA 0.185 4.924 4.740 -0.002 0.000 0.231 128 N C -0.656 174.855 175.510 0.002 0.000 1.247 128 N CA -0.311 52.739 53.050 0.000 0.000 0.884 128 N CB 0.398 38.887 38.487 0.002 0.000 1.146 128 N HN 0.020 nan 8.380 nan 0.000 0.516 129 K N 0.828 121.224 120.400 -0.007 0.000 2.501 129 K HA 0.442 4.761 4.320 -0.002 0.000 0.252 129 K C -1.086 175.499 176.600 -0.025 0.000 0.934 129 K CA -0.643 55.641 56.287 -0.004 0.000 0.797 129 K CB 2.956 35.452 32.500 -0.008 0.000 1.270 129 K HN 0.046 nan 8.250 nan 0.000 0.431 130 V N -0.365 119.539 119.914 -0.018 0.000 2.925 130 V HA 0.746 4.864 4.120 -0.002 0.000 0.311 130 V C -0.448 175.610 176.094 -0.060 0.000 1.104 130 V CA -1.112 61.135 62.300 -0.088 0.000 0.954 130 V CB 1.998 33.748 31.823 -0.121 0.000 1.022 130 V HN 0.872 nan 8.190 nan 0.000 0.427 131 M N 1.633 121.134 119.600 -0.165 0.000 2.755 131 M HA 0.898 5.377 4.480 -0.002 0.000 0.298 131 M C -1.831 174.313 176.300 -0.260 0.000 1.251 131 M CA -0.425 54.848 55.300 -0.046 0.000 0.817 131 M CB 2.543 35.148 32.600 0.008 0.000 1.760 131 M HN 0.643 nan 8.290 nan 0.000 0.473 132 W N 0.583 121.949 121.300 0.109 0.000 2.844 132 W HA 0.716 5.376 4.660 0.001 0.000 0.340 132 W C -1.331 175.326 176.519 0.230 0.000 1.093 132 W CA -0.602 56.869 57.345 0.210 0.000 1.212 132 W CB 2.129 31.759 29.460 0.284 0.000 1.422 132 W HN 0.648 nan 8.180 nan 0.000 0.515 133 V N 0.737 120.878 119.914 0.379 0.000 2.686 133 V HA 0.647 4.766 4.120 -0.002 0.000 0.306 133 V C -0.026 175.919 176.094 -0.249 0.000 1.065 133 V CA -1.418 60.954 62.300 0.120 0.000 0.894 133 V CB 0.308 32.146 31.823 0.025 0.000 1.004 133 V HN 0.852 nan 8.190 nan 0.000 0.424 134 C N 3.562 122.656 119.300 -0.344 0.000 2.500 134 C HA 0.532 4.991 4.460 -0.002 0.000 0.367 134 C C 1.565 176.365 174.990 -0.316 0.000 1.283 134 C CA -0.115 58.496 59.018 -0.679 0.000 2.456 134 C CB 0.305 27.820 27.740 -0.375 0.000 2.457 134 C HN 0.925 nan 8.230 nan 0.000 0.632 135 N N 0.242 118.767 118.700 -0.291 0.000 2.459 135 N HA 0.006 4.745 4.740 -0.002 0.000 0.181 135 N C 1.496 176.962 175.510 -0.075 0.000 1.046 135 N CA 0.811 53.775 53.050 -0.144 0.000 0.904 135 N CB -0.335 38.085 38.487 -0.112 0.000 0.964 135 N HN 0.755 nan 8.380 nan 0.000 0.444 136 L N -0.596 120.590 121.223 -0.061 0.000 2.072 136 L HA -0.095 4.243 4.340 -0.002 0.000 0.205 136 L C 2.150 179.028 176.870 0.014 0.000 1.079 136 L CA 0.721 55.553 54.840 -0.014 0.000 0.752 136 L CB -0.399 41.660 42.059 0.000 0.000 0.906 136 L HN 0.178 nan 8.230 nan 0.000 0.436 137 C N -0.096 119.223 119.300 0.031 0.000 2.446 137 C HA -0.112 4.347 4.460 -0.002 0.000 0.277 137 C C 2.936 177.959 174.990 0.054 0.000 1.275 137 C CA 0.519 59.599 59.018 0.103 0.000 1.727 137 C CB -0.894 26.964 27.740 0.196 0.000 2.010 137 C HN 0.430 nan 8.230 nan 0.000 0.486 138 R N 1.085 121.586 120.500 0.000 0.000 2.096 138 R HA -0.196 4.143 4.340 -0.002 0.000 0.240 138 R C 2.202 178.497 176.300 -0.008 0.000 1.139 138 R CA 1.808 57.897 56.100 -0.019 0.000 0.952 138 R CB -0.370 29.902 30.300 -0.045 0.000 0.854 138 R HN 0.377 nan 8.270 nan 0.000 0.436 139 K N 1.225 121.621 120.400 -0.006 0.000 2.063 139 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 139 K C 2.096 178.703 176.600 0.011 0.000 1.048 139 K CA 1.682 57.968 56.287 -0.000 0.000 0.928 139 K CB -0.211 32.289 32.500 0.000 0.000 0.713 139 K HN 0.163 nan 8.250 nan 0.000 0.442 140 Q N -0.324 119.492 119.800 0.027 0.000 2.096 140 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 140 Q C 1.421 177.441 176.000 0.034 0.000 0.982 140 Q CA 1.527 57.355 55.803 0.040 0.000 0.850 140 Q CB 0.063 28.846 28.738 0.073 0.000 0.901 140 Q HN 0.381 nan 8.270 nan 0.000 0.422 141 Q N 0.300 120.115 119.800 0.025 0.000 2.403 141 Q HA 0.081 4.420 4.340 -0.002 0.000 0.203 141 Q C -0.006 175.990 176.000 -0.007 0.000 0.932 141 Q CA 0.220 56.026 55.803 0.005 0.000 0.945 141 Q CB 0.377 29.103 28.738 -0.020 0.000 1.045 141 Q HN 0.470 nan 8.270 nan 0.000 0.511 142 E N 0.000 120.197 120.200 -0.004 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 142 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440