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_C DATA FIRST_RESID 51 DATA SEQUENCE PGDLRHDLNQ QERATLSSNV QRFFXIGHGS LTADAGGLTY TVSWVPTKQI DATA SEQUENCE QRKVA 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 51 P HA 0.000 nan 4.420 nan 0.000 0.216 51 P C 0.000 177.213 177.300 -0.144 0.000 1.155 51 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 51 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 52 G N 0.162 108.807 108.800 -0.258 0.000 3.474 52 G HA2 0.349 4.309 3.960 -0.001 0.000 0.269 52 G HA3 0.349 4.309 3.960 -0.001 0.000 0.269 52 G C 0.070 174.884 174.900 -0.142 0.000 1.339 52 G CA 0.032 44.878 45.100 -0.424 0.000 1.258 52 G HN 0.698 nan 8.290 nan 0.000 0.560 53 D N -0.507 119.865 120.400 -0.047 0.000 2.496 53 D HA 0.120 4.759 4.640 -0.001 0.000 0.283 53 D C 1.798 178.131 176.300 0.055 0.000 1.214 53 D CA -0.918 53.086 54.000 0.007 0.000 1.089 53 D CB 0.122 40.930 40.800 0.014 0.000 1.141 53 D HN -0.033 nan 8.370 nan 0.000 0.580 54 L N -1.178 120.071 121.223 0.045 0.000 2.265 54 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 54 L C 2.429 179.340 176.870 0.068 0.000 1.117 54 L CA 0.976 55.843 54.840 0.046 0.000 0.782 54 L CB -0.375 41.688 42.059 0.007 0.000 0.914 54 L HN 0.229 nan 8.230 nan 0.000 0.441 55 R N -1.545 119.005 120.500 0.084 0.000 2.148 55 R HA -0.122 4.217 4.340 -0.001 0.000 0.223 55 R C 2.193 178.560 176.300 0.112 0.000 1.088 55 R CA 0.552 56.705 56.100 0.088 0.000 0.985 55 R CB -0.616 29.736 30.300 0.087 0.000 0.880 55 R HN 0.383 nan 8.270 nan 0.000 0.451 56 H N 0.725 119.804 119.070 0.015 0.000 2.357 56 H HA -0.160 4.397 4.556 0.001 0.000 0.296 56 H C 0.478 175.810 175.328 0.008 0.000 1.108 56 H CA 1.659 57.713 56.048 0.011 0.000 1.273 56 H CB 0.338 30.105 29.762 0.008 0.000 1.367 56 H HN 0.192 nan 8.280 nan 0.000 0.498 57 D N 0.103 120.516 120.400 0.021 0.000 2.349 57 D HA 0.129 4.769 4.640 -0.001 0.000 0.214 57 D C 0.193 176.481 176.300 -0.020 0.000 1.063 57 D CA 0.098 54.076 54.000 -0.037 0.000 0.847 57 D CB 0.597 41.398 40.800 0.001 0.000 0.933 57 D HN 0.285 nan 8.370 nan 0.000 0.513 58 L N 1.799 123.023 121.223 0.002 0.000 2.325 58 L HA 0.283 4.622 4.340 -0.001 0.000 0.279 58 L C 1.039 177.911 176.870 0.003 0.000 1.054 58 L CA -0.848 53.997 54.840 0.008 0.000 0.804 58 L CB 1.321 43.396 42.059 0.026 0.000 1.200 58 L HN -0.056 nan 8.230 nan 0.000 0.436 59 N N 1.201 119.902 118.700 0.002 0.000 2.364 59 N HA 0.019 4.758 4.740 -0.001 0.000 0.264 59 N C 0.422 175.938 175.510 0.010 0.000 1.263 59 N CA -0.796 52.254 53.050 0.000 0.000 0.959 59 N CB 0.931 39.416 38.487 -0.002 0.000 1.204 59 N HN 0.614 nan 8.380 nan 0.000 0.550 60 Q N 0.122 119.927 119.800 0.008 0.000 2.124 60 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 60 Q C 1.713 177.722 176.000 0.015 0.000 0.977 60 Q CA 1.862 57.672 55.803 0.012 0.000 0.850 60 Q CB -0.157 28.585 28.738 0.007 0.000 0.901 60 Q HN 0.692 nan 8.270 nan 0.000 0.429 61 Q N -0.074 119.734 119.800 0.014 0.000 2.084 61 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 61 Q C 1.983 177.998 176.000 0.026 0.000 0.978 61 Q CA 1.463 57.276 55.803 0.016 0.000 0.844 61 Q CB 0.024 28.770 28.738 0.013 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 E N 0.471 120.688 120.200 0.029 0.000 2.051 62 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 62 E C 2.076 178.711 176.600 0.058 0.000 0.991 62 E CA 0.862 57.287 56.400 0.042 0.000 0.799 62 E CB -0.030 29.690 29.700 0.033 0.000 0.748 62 E HN 0.209 nan 8.360 nan 0.000 0.449 63 R N 0.441 120.972 120.500 0.051 0.000 2.092 63 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 63 R C 2.340 178.675 176.300 0.058 0.000 1.119 63 R CA 1.050 57.188 56.100 0.064 0.000 0.970 63 R CB -0.248 30.083 30.300 0.051 0.000 0.864 63 R HN 0.116 nan 8.270 nan 0.000 0.440 64 A N 0.262 123.104 122.820 0.037 0.000 1.902 64 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 64 A C 2.129 179.726 177.584 0.021 0.000 1.181 64 A CA 1.921 53.971 52.037 0.022 0.000 0.623 64 A CB -0.841 18.165 19.000 0.011 0.000 0.818 64 A HN 0.259 nan 8.150 nan 0.000 0.443 65 T N 0.570 115.147 114.554 0.038 0.000 2.684 65 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 65 T C 1.777 176.515 174.700 0.064 0.000 1.036 65 T CA 1.608 63.735 62.100 0.044 0.000 1.148 65 T CB -0.389 68.518 68.868 0.065 0.000 0.863 65 T HN 0.385 nan 8.240 nan 0.000 0.436 66 L N 1.337 122.638 121.223 0.131 0.000 2.109 66 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 66 L C 2.928 179.856 176.870 0.097 0.000 1.086 66 L CA 1.342 56.330 54.840 0.247 0.000 0.760 66 L CB -0.723 41.548 42.059 0.353 0.000 0.910 66 L HN 0.389 nan 8.230 nan 0.000 0.437 67 S N -1.508 114.220 115.700 0.047 0.000 2.383 67 S HA -0.196 4.273 4.470 -0.001 0.000 0.227 67 S C 2.176 176.719 174.600 -0.095 0.000 1.026 67 S CA 1.361 59.555 58.200 -0.009 0.000 0.981 67 S CB -0.358 62.842 63.200 0.000 0.000 0.818 67 S HN 0.338 nan 8.310 nan 0.000 0.472 68 S N 2.168 117.808 115.700 -0.100 0.000 2.383 68 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 68 S C 1.843 176.257 174.600 -0.310 0.000 1.026 68 S CA 1.187 59.293 58.200 -0.156 0.000 0.981 68 S CB -0.804 62.333 63.200 -0.105 0.000 0.818 68 S HN 0.605 nan 8.310 nan 0.000 0.472 69 N N 1.319 119.775 118.700 -0.408 0.000 2.069 69 N HA -0.073 4.666 4.740 -0.001 0.000 0.191 69 N C 1.763 176.508 175.510 -1.275 0.000 1.031 69 N CA 1.488 53.958 53.050 -0.967 0.000 0.852 69 N CB -0.944 37.032 38.487 -0.853 0.000 1.018 69 N HN 0.280 nan 8.380 nan 0.000 0.423 70 V N 1.391 120.887 119.914 -0.698 0.000 2.358 70 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 70 V C 2.568 178.544 176.094 -0.196 0.000 1.047 70 V CA 1.762 63.834 62.300 -0.380 0.000 1.035 70 V CB -0.628 31.120 31.823 -0.124 0.000 0.658 70 V HN 0.344 nan 8.190 nan 0.000 0.452 71 Q N 1.149 120.815 119.800 -0.224 0.000 2.061 71 Q HA -0.265 4.075 4.340 -0.001 0.000 0.204 71 Q C 2.176 178.097 176.000 -0.133 0.000 0.984 71 Q CA 2.415 58.120 55.803 -0.164 0.000 0.846 71 Q CB -0.491 28.151 28.738 -0.161 0.000 0.902 71 Q HN 0.462 nan 8.270 nan 0.000 0.421 72 R N -0.568 119.788 120.500 -0.241 0.000 2.081 72 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 72 R C 1.834 178.090 176.300 -0.073 0.000 1.131 72 R CA 1.628 57.617 56.100 -0.185 0.000 0.960 72 R CB -0.730 29.412 30.300 -0.263 0.000 0.856 72 R HN 0.375 nan 8.270 nan 0.000 0.436 73 F N -0.230 119.662 119.950 -0.096 0.000 2.171 73 F HA -0.005 4.522 4.527 -0.001 0.000 0.300 73 F C 1.332 177.123 175.800 -0.016 0.000 1.090 73 F CA 0.140 58.093 58.000 -0.078 0.000 1.293 73 F CB -1.159 37.829 39.000 -0.021 0.000 1.013 73 F HN -0.043 nan 8.300 nan 0.000 0.486 77 G N 1.328 110.017 108.800 -0.184 0.000 2.132 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.234 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.234 77 G C -0.055 174.892 174.900 0.079 0.000 0.989 77 G CA 0.562 45.613 45.100 -0.082 0.000 0.676 77 G HN 0.766 nan 8.290 nan 0.000 0.522 78 H N -0.388 118.688 119.070 0.009 0.000 2.508 78 H HA 0.552 5.107 4.556 -0.002 0.000 0.344 78 H C 1.060 176.417 175.328 0.048 0.000 1.192 78 H CA -0.379 55.656 56.048 -0.022 0.000 1.290 78 H CB 1.434 31.112 29.762 -0.140 0.000 1.571 78 H HN 1.208 nan 8.280 nan 0.000 0.555 79 G N 0.195 109.047 108.800 0.087 0.000 2.693 79 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 79 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 79 G C -0.563 174.331 174.900 -0.009 0.000 1.354 79 G CA -0.128 44.945 45.100 -0.045 0.000 0.873 79 G HN 0.697 nan 8.290 nan 0.000 0.562 80 S N -1.184 114.453 115.700 -0.105 0.000 2.672 80 S HA 0.580 5.049 4.470 -0.001 0.000 0.291 80 S C -0.894 173.779 174.600 0.122 0.000 1.145 80 S CA -0.360 57.839 58.200 -0.001 0.000 1.013 80 S CB 1.289 64.466 63.200 -0.039 0.000 1.017 80 S HN 1.674 nan 8.310 nan 0.000 0.487 81 L N 6.319 127.655 121.223 0.188 0.000 2.277 81 L HA 0.696 5.035 4.340 -0.001 0.000 0.284 81 L C 0.081 177.025 176.870 0.123 0.000 1.028 81 L CA 0.343 55.324 54.840 0.236 0.000 0.835 81 L CB 0.995 43.158 42.059 0.174 0.000 1.215 81 L HN 0.847 nan 8.230 nan 0.000 0.425 82 T N 1.968 116.591 114.554 0.115 0.000 2.926 82 T HA 0.978 5.327 4.350 -0.001 0.000 0.289 82 T C -0.434 174.311 174.700 0.074 0.000 1.054 82 T CA -0.475 61.669 62.100 0.073 0.000 1.015 82 T CB 1.857 70.755 68.868 0.050 0.000 1.167 82 T HN 0.779 nan 8.240 nan 0.000 0.526 83 A N 0.634 123.486 122.820 0.053 0.000 2.435 83 A HA 0.807 5.126 4.320 -0.001 0.000 0.304 83 A C -1.116 176.490 177.584 0.036 0.000 1.064 83 A CA -0.636 51.430 52.037 0.048 0.000 0.727 83 A CB 1.758 20.785 19.000 0.044 0.000 1.284 83 A HN 0.858 nan 8.150 nan 0.000 0.415 84 D N -0.389 120.032 120.400 0.034 0.000 2.654 84 D HA 0.689 5.328 4.640 -0.001 0.000 0.255 84 D C 1.380 177.694 176.300 0.023 0.000 1.101 84 D CA 0.369 54.385 54.000 0.026 0.000 1.116 84 D CB 1.789 42.604 40.800 0.026 0.000 1.348 84 D HN 0.496 nan 8.370 nan 0.000 0.609 85 A N 0.031 122.862 122.820 0.019 0.000 1.908 85 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 85 A C 1.803 179.397 177.584 0.017 0.000 1.181 85 A CA 2.419 54.465 52.037 0.016 0.000 0.627 85 A CB -1.387 17.621 19.000 0.013 0.000 0.818 85 A HN 0.530 nan 8.150 nan 0.000 0.445 86 G N -1.341 107.470 108.800 0.019 0.000 2.982 86 G HA2 0.199 4.158 3.960 -0.001 0.000 0.193 86 G HA3 0.199 4.158 3.960 -0.001 0.000 0.193 86 G C 0.944 175.858 174.900 0.024 0.000 1.431 86 G CA 1.619 46.732 45.100 0.021 0.000 0.787 86 G HN 1.288 nan 8.290 nan 0.000 0.720 87 G N -1.876 106.942 108.800 0.030 0.000 3.319 87 G HA2 0.471 4.430 3.960 -0.001 0.000 0.158 87 G HA3 0.471 4.430 3.960 -0.001 0.000 0.158 87 G C -0.887 174.041 174.900 0.046 0.000 1.205 87 G CA -0.522 44.598 45.100 0.034 0.000 1.252 87 G HN 0.472 nan 8.290 nan 0.000 0.668 88 L N 0.894 122.152 121.223 0.058 0.000 2.344 88 L HA 0.686 5.025 4.340 -0.001 0.000 0.272 88 L C -0.435 176.495 176.870 0.100 0.000 1.035 88 L CA -0.509 54.382 54.840 0.085 0.000 0.807 88 L CB 2.134 44.254 42.059 0.102 0.000 1.237 88 L HN 0.325 nan 8.230 nan 0.000 0.442 89 T N 0.566 115.196 114.554 0.126 0.000 2.881 89 T HA 0.325 4.674 4.350 -0.001 0.000 0.291 89 T C -1.408 173.425 174.700 0.222 0.000 0.990 89 T CA -0.408 61.775 62.100 0.139 0.000 0.976 89 T CB 0.986 69.906 68.868 0.086 0.000 0.970 89 T HN 0.275 nan 8.240 nan 0.000 0.438 90 Y N 2.533 122.900 120.300 0.110 0.000 2.331 90 Y HA 0.627 5.176 4.550 -0.002 0.000 0.338 90 Y C -0.002 175.971 175.900 0.122 0.000 0.992 90 Y CA -0.475 57.709 58.100 0.142 0.000 1.121 90 Y CB 1.592 40.193 38.460 0.235 0.000 1.184 90 Y HN 0.586 nan 8.280 nan 0.000 0.469 91 T N 5.981 120.239 114.554 -0.492 0.000 2.861 91 T HA 0.709 5.058 4.350 -0.001 0.000 0.287 91 T C -2.066 172.288 174.700 -0.576 0.000 1.003 91 T CA -0.557 61.307 62.100 -0.393 0.000 0.977 91 T CB 0.863 69.645 68.868 -0.143 0.000 0.996 91 T HN 0.605 nan 8.240 nan 0.000 0.448 92 V N 3.713 123.452 119.914 -0.293 0.000 2.932 92 V HA 0.780 4.899 4.120 -0.001 0.000 0.307 92 V C -1.016 175.193 176.094 0.192 0.000 1.147 92 V CA -0.414 61.816 62.300 -0.117 0.000 0.951 92 V CB 2.688 34.463 31.823 -0.080 0.000 1.031 92 V HN 1.005 nan 8.190 nan 0.000 0.426 93 S N 5.301 121.116 115.700 0.192 0.000 2.532 93 S HA 0.924 5.393 4.470 -0.001 0.000 0.301 93 S C -1.268 173.574 174.600 0.403 0.000 1.083 93 S CA -0.344 58.035 58.200 0.297 0.000 1.025 93 S CB 1.579 64.833 63.200 0.090 0.000 1.056 93 S HN 1.138 nan 8.310 nan 0.000 0.494 94 W N -0.314 120.979 121.300 -0.012 0.000 3.057 94 W HA 0.656 5.315 4.660 -0.001 0.000 0.328 94 W C -2.601 173.948 176.519 0.051 0.000 1.232 94 W CA -1.146 56.193 57.345 -0.009 0.000 1.187 94 W CB 0.321 29.817 29.460 0.060 0.000 1.417 94 W HN 0.377 nan 8.180 nan 0.000 0.569 95 V N 4.076 124.029 119.914 0.065 0.000 2.350 95 V HA 0.418 4.537 4.120 -0.001 0.000 0.276 95 V C -1.247 174.859 176.094 0.020 0.000 1.028 95 V CA -1.527 60.727 62.300 -0.076 0.000 0.860 95 V CB 0.731 32.555 31.823 0.001 0.000 0.990 95 V HN 0.421 nan 8.190 nan 0.000 0.453 96 P HA 0.212 nan 4.420 nan 0.000 0.277 96 P C 0.024 177.384 177.300 0.100 0.000 1.276 96 P CA -0.261 62.880 63.100 0.068 0.000 0.788 96 P CB 0.355 32.014 31.700 -0.067 0.000 1.114 97 T N -1.711 112.920 114.554 0.129 0.000 2.856 97 T HA -0.025 4.324 4.350 -0.001 0.000 0.329 97 T C 1.285 176.014 174.700 0.048 0.000 1.094 97 T CA -0.256 61.897 62.100 0.088 0.000 1.112 97 T CB 0.230 69.145 68.868 0.079 0.000 1.009 97 T HN 0.395 nan 8.240 nan 0.000 0.550 98 K N 0.804 121.227 120.400 0.039 0.000 2.059 98 K HA -0.266 4.053 4.320 -0.001 0.000 0.212 98 K C 2.457 179.065 176.600 0.013 0.000 1.050 98 K CA 1.994 58.294 56.287 0.021 0.000 0.927 98 K CB -0.387 32.126 32.500 0.020 0.000 0.714 98 K HN 0.770 nan 8.250 nan 0.000 0.447 99 Q N 0.109 119.920 119.800 0.019 0.000 2.135 99 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 99 Q C 1.951 177.956 176.000 0.008 0.000 0.981 99 Q CA 2.045 57.856 55.803 0.013 0.000 0.856 99 Q CB -0.063 28.686 28.738 0.018 0.000 0.902 99 Q HN 0.531 nan 8.270 nan 0.000 0.425 100 I N 0.150 120.726 120.570 0.010 0.000 2.585 100 I HA -0.170 3.999 4.170 -0.001 0.000 0.254 100 I C 2.506 178.607 176.117 -0.026 0.000 1.129 100 I CA 0.671 61.970 61.300 -0.002 0.000 1.455 100 I CB -0.175 37.831 38.000 0.011 0.000 1.111 100 I HN 0.189 nan 8.210 nan 0.000 0.433 101 Q N 1.690 121.472 119.800 -0.029 0.000 2.096 101 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 101 Q C 2.213 178.192 176.000 -0.034 0.000 0.982 101 Q CA 1.752 57.526 55.803 -0.048 0.000 0.850 101 Q CB -0.194 28.521 28.738 -0.038 0.000 0.901 101 Q HN 0.267 nan 8.270 nan 0.000 0.422 102 R N -0.132 120.356 120.500 -0.019 0.000 2.127 102 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 102 R C 2.240 178.530 176.300 -0.017 0.000 1.134 102 R CA 1.592 57.683 56.100 -0.015 0.000 0.975 102 R CB -0.119 30.177 30.300 -0.007 0.000 0.865 102 R HN 0.269 nan 8.270 nan 0.000 0.447 103 K N 0.163 120.552 120.400 -0.018 0.000 2.098 103 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 103 K C 1.943 178.529 176.600 -0.023 0.000 1.051 103 K CA 1.158 57.434 56.287 -0.017 0.000 0.957 103 K CB 0.242 32.734 32.500 -0.013 0.000 0.738 103 K HN 0.123 nan 8.250 nan 0.000 0.447 104 V N -2.191 117.701 119.914 -0.037 0.000 3.608 104 V HA 0.301 4.420 4.120 -0.001 0.000 0.269 104 V C 0.517 176.582 176.094 -0.049 0.000 1.245 104 V CA 0.120 62.392 62.300 -0.047 0.000 1.138 104 V CB -0.059 31.720 31.823 -0.074 0.000 0.841 104 V HN 0.106 nan 8.190 nan 0.000 0.451 105 A N 0.000 122.794 122.820 -0.043 0.000 2.254 105 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 105 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 105 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486