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 2odx_1_A DATA FIRST_RESID 94 DATA SEQUENCE MKDPIIIESY DDYRYVGCTG SPAGSHTIMW LKPTVNEVAR CWECGSVYKL DATA SEQUENCE NPVG 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 94 M HA 0.000 4.481 4.480 0.002 0.000 0.227 94 M C 0.000 176.297 176.300 -0.005 0.000 1.140 94 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 94 M CB 0.000 32.605 32.600 0.008 0.000 1.302 95 K N 1.597 121.989 120.400 -0.014 0.000 1.980 95 K HA -0.113 4.202 4.320 -0.009 0.000 0.208 95 K C -0.638 175.952 176.600 -0.017 0.000 1.043 95 K CA 1.578 57.857 56.287 -0.014 0.000 0.938 95 K CB 0.410 32.900 32.500 -0.017 0.000 0.724 95 K HN -0.168 8.070 8.250 -0.020 0.000 0.438 96 D N -4.115 116.269 120.400 -0.027 0.000 3.279 96 D HA 0.088 4.710 4.640 -0.029 0.000 0.170 96 D C -2.310 173.960 176.300 -0.051 0.000 1.215 96 D CA -0.278 53.702 54.000 -0.033 0.000 1.618 96 D CB 0.167 40.951 40.800 -0.026 0.000 1.028 96 D HN -0.329 8.021 8.370 -0.033 0.000 0.783 97 P HA 0.160 4.520 4.420 -0.100 0.000 0.214 97 P C -0.922 176.293 177.300 -0.143 0.000 1.144 97 P CA 0.515 63.543 63.100 -0.120 0.000 0.884 97 P CB 0.775 32.370 31.700 -0.176 0.000 0.784 98 I N -2.509 117.970 120.570 -0.153 0.000 2.752 98 I HA 0.166 4.285 4.170 -0.085 0.000 0.295 98 I C -1.762 174.346 176.117 -0.015 0.000 1.219 98 I CA -0.958 60.268 61.300 -0.124 0.000 1.030 98 I CB 3.669 41.483 38.000 -0.309 0.000 1.259 98 I HN -0.746 7.387 8.210 -0.128 0.000 0.423 99 I N 4.450 125.031 120.570 0.018 0.000 2.404 99 I HA 0.432 4.755 4.170 0.015 -0.144 0.293 99 I C -0.410 175.730 176.117 0.038 0.000 0.992 99 I CA -1.621 59.690 61.300 0.017 0.000 1.149 99 I CB 1.849 39.841 38.000 -0.013 0.000 1.315 99 I HN 0.164 8.383 8.210 0.015 0.000 0.446 100 I N 7.913 128.494 120.570 0.019 0.000 2.382 100 I HA 0.173 4.337 4.170 -0.010 0.000 0.285 100 I C -1.489 174.579 176.117 -0.080 0.000 1.007 100 I CA -2.220 59.069 61.300 -0.018 0.000 1.142 100 I CB 0.661 38.651 38.000 -0.017 0.000 1.289 100 I HN 0.593 8.810 8.210 0.011 0.000 0.453 101 E N 8.832 128.980 120.200 -0.087 0.000 2.217 101 E HA -0.089 4.337 4.350 -0.235 -0.218 0.279 101 E C -0.567 175.913 176.600 -0.199 0.000 1.068 101 E CA 0.531 56.833 56.400 -0.162 0.000 0.882 101 E CB 0.190 29.848 29.700 -0.070 0.000 1.039 101 E HN 0.618 8.949 8.360 -0.049 0.000 0.418 102 S N 6.347 121.818 115.700 -0.383 0.000 2.738 102 S HA 0.048 4.440 4.470 -0.130 0.000 0.216 102 S C 0.229 174.725 174.600 -0.172 0.000 0.968 102 S CA 0.482 58.532 58.200 -0.251 0.000 0.879 102 S CB 1.393 64.446 63.200 -0.245 0.000 0.837 102 S HN 0.381 8.719 8.310 -0.451 -0.299 0.622 103 Y N -6.136 114.111 120.300 -0.088 0.000 4.936 103 Y HA -0.323 4.390 4.550 -0.067 -0.203 0.260 103 Y C -1.103 174.731 175.900 -0.110 0.000 0.928 103 Y CA 1.521 59.576 58.100 -0.076 0.000 1.869 103 Y CB -2.268 36.165 38.460 -0.045 0.000 1.344 103 Y HN 0.048 7.955 8.280 -0.623 0.000 0.521 104 D N -0.776 119.542 120.400 -0.136 0.000 2.269 104 D HA 0.284 4.746 4.640 -0.297 0.000 0.244 104 D C -0.480 175.445 176.300 -0.625 0.000 0.992 104 D CA -1.090 52.667 54.000 -0.404 0.000 0.894 104 D CB 2.382 42.904 40.800 -0.463 0.000 1.248 104 D HN -0.886 7.267 8.370 -0.165 0.118 0.468 105 D N -0.527 119.329 120.400 -0.908 0.000 2.348 105 D HA -0.140 4.317 4.640 -0.305 0.000 0.216 105 D C -0.402 175.620 176.300 -0.463 0.000 0.970 105 D CA 2.509 56.194 54.000 -0.524 0.000 0.889 105 D CB 0.204 40.913 40.800 -0.152 0.000 0.912 105 D HN 0.633 8.421 8.370 -0.969 0.000 0.524 106 Y N -9.078 111.237 120.300 0.025 0.000 2.672 106 Y HA 0.377 4.948 4.550 0.035 0.000 0.252 106 Y C -1.136 174.798 175.900 0.057 0.000 1.132 106 Y CA -3.973 54.150 58.100 0.038 0.000 1.228 106 Y CB -0.723 37.760 38.460 0.038 0.000 1.310 106 Y HN -0.310 6.643 8.280 -2.123 0.054 0.549 107 R N 1.445 121.920 120.500 -0.042 0.000 2.734 107 R HA -0.212 4.253 4.340 0.210 0.000 0.266 107 R C -1.041 175.326 176.300 0.111 0.000 1.044 107 R CA -0.315 55.827 56.100 0.070 0.000 1.128 107 R CB 1.203 31.471 30.300 -0.052 0.000 1.010 107 R HN -0.591 7.515 8.270 -0.273 0.000 0.461 108 Y N 0.150 120.483 120.300 0.056 0.000 2.260 108 Y HA 0.237 4.954 4.550 0.070 -0.125 0.339 108 Y C -1.973 173.957 175.900 0.051 0.000 1.317 108 Y CA -0.690 57.446 58.100 0.060 0.000 1.514 108 Y CB 1.483 39.977 38.460 0.055 0.000 1.382 108 Y HN -0.121 8.392 8.280 0.389 0.000 0.581 109 V N -0.698 119.131 119.914 -0.141 0.000 2.925 109 V HA 0.400 4.244 4.120 -0.459 0.000 0.311 109 V C -1.543 174.637 176.094 0.143 0.000 1.104 109 V CA -2.495 59.666 62.300 -0.231 0.000 0.954 109 V CB 4.071 35.763 31.823 -0.217 0.000 1.022 109 V HN 0.611 8.870 8.190 0.276 0.096 0.427 110 G N 4.105 112.997 108.800 0.153 0.000 2.487 110 G HA2 0.563 4.882 3.960 0.236 0.000 0.314 110 G HA3 0.563 4.861 3.960 0.564 0.000 0.314 110 G C -1.427 173.418 174.900 -0.093 0.000 1.267 110 G CA -0.642 44.609 45.100 0.252 0.000 0.937 110 G HN 0.034 8.296 8.290 -0.046 0.000 0.481 111 C N 3.145 122.294 119.300 -0.251 0.000 2.486 111 C HA 0.516 4.868 4.460 -0.181 0.000 0.348 111 C C 0.086 174.875 174.990 -0.334 0.000 1.203 111 C CA -3.136 55.733 59.018 -0.249 0.000 1.911 111 C CB 2.972 30.563 27.740 -0.248 0.000 2.340 111 C HN -0.264 7.799 8.230 -0.279 0.000 0.511 112 T N -3.731 110.579 114.554 -0.407 0.000 3.129 112 T HA 0.409 4.358 4.350 -1.004 -0.202 0.267 112 T C 1.069 175.121 174.700 -1.079 0.000 1.018 112 T CA -0.878 60.767 62.100 -0.758 0.000 0.903 112 T CB 1.142 69.753 68.868 -0.428 0.000 1.067 112 T HN 0.473 8.551 8.240 -0.270 0.000 0.549 113 G N -0.073 108.374 108.800 -0.589 0.000 2.391 113 G HA2 -0.281 3.771 3.960 0.153 0.000 0.204 113 G HA3 -0.281 3.580 3.960 -0.166 0.000 0.204 113 G C -1.545 173.348 174.900 -0.011 0.000 1.012 113 G CA -0.171 44.842 45.100 -0.146 0.000 0.651 113 G HN 0.138 8.174 8.290 -0.315 0.065 0.494 114 S N -1.844 113.822 115.700 -0.057 0.000 2.735 114 S HA 0.178 4.653 4.470 0.008 0.000 0.279 114 S C -1.811 172.760 174.600 -0.048 0.000 0.989 114 S CA -2.213 55.971 58.200 -0.027 0.000 0.883 114 S CB 0.218 63.398 63.200 -0.032 0.000 1.117 114 S HN -0.927 7.221 8.310 -0.144 0.076 0.458 115 P HA -0.096 4.304 4.420 -0.034 0.000 0.220 115 P C -0.988 176.287 177.300 -0.041 0.000 1.144 115 P CA 1.253 64.335 63.100 -0.031 0.000 0.800 115 P CB 0.168 31.858 31.700 -0.017 0.000 0.772 116 A N -2.506 120.288 122.820 -0.044 0.000 2.929 116 A HA 0.168 4.464 4.320 -0.040 0.000 0.279 116 A C 0.610 178.154 177.584 -0.067 0.000 1.418 116 A CA -0.609 51.401 52.037 -0.045 0.000 1.035 116 A CB -0.799 18.182 19.000 -0.032 0.000 1.047 116 A HN -0.442 7.638 8.150 -0.040 0.047 0.609 117 G N -0.699 108.043 108.800 -0.097 0.000 2.321 117 G HA2 -0.368 3.498 3.960 -0.158 0.000 0.287 117 G HA3 -0.368 3.539 3.960 -0.089 0.000 0.287 117 G C -0.135 174.682 174.900 -0.140 0.000 1.018 117 G CA 0.758 45.784 45.100 -0.123 0.000 0.855 117 G HN -0.209 7.925 8.290 -0.091 0.101 0.507 118 S N -1.364 114.237 115.700 -0.164 0.000 2.362 118 S HA -0.042 4.396 4.470 -0.054 0.000 0.221 118 S C 0.583 175.160 174.600 -0.040 0.000 1.032 118 S CA 2.147 60.297 58.200 -0.084 0.000 0.973 118 S CB 0.582 63.755 63.200 -0.045 0.000 0.849 118 S HN 0.115 8.311 8.310 -0.190 0.000 0.465 119 H N 0.199 119.206 119.070 -0.106 0.000 3.447 119 H HA 0.526 5.017 4.556 -0.107 0.000 0.179 119 H C -0.549 174.693 175.328 -0.143 0.000 1.588 119 H CA -1.431 54.535 56.048 -0.136 0.000 1.691 119 H CB 0.456 30.102 29.762 -0.193 0.000 1.109 119 H HN -0.119 7.915 8.280 -0.410 0.000 0.929 120 T N -1.150 113.511 114.554 0.178 0.000 3.051 120 T HA -0.089 4.236 4.350 -0.042 0.000 0.356 120 T C -1.198 173.438 174.700 -0.107 0.000 1.204 120 T CA 0.236 62.350 62.100 0.023 0.000 0.990 120 T CB 0.606 69.473 68.868 -0.003 0.000 1.628 120 T HN 0.135 8.907 8.240 0.293 -0.357 0.550 121 I N -0.613 119.840 120.570 -0.194 0.000 2.460 121 I HA 0.354 4.458 4.170 -0.422 -0.187 0.298 121 I C -1.247 174.529 176.117 -0.569 0.000 0.989 121 I CA -1.343 59.711 61.300 -0.410 0.000 1.173 121 I CB 2.825 40.563 38.000 -0.436 0.000 1.338 121 I HN -0.083 8.041 8.210 -0.144 0.000 0.456 122 M N 5.760 124.888 119.600 -0.785 0.000 2.924 122 M HA 0.447 4.338 4.480 -0.981 0.000 0.271 122 M C -2.869 172.976 176.300 -0.759 0.000 1.280 122 M CA -0.812 54.007 55.300 -0.801 0.000 0.813 122 M CB 2.940 35.286 32.600 -0.423 0.000 1.658 122 M HN 0.062 7.911 8.290 -0.735 0.000 0.467 123 W N -3.157 118.202 121.300 0.098 0.000 3.097 123 W HA 0.878 5.832 4.660 0.137 -0.211 0.335 123 W C -1.193 175.406 176.519 0.132 0.000 1.114 123 W CA -0.869 56.556 57.345 0.132 0.000 1.231 123 W CB 2.213 31.745 29.460 0.122 0.000 1.388 123 W HN -0.183 8.015 8.180 0.030 0.000 0.485 124 L N -0.577 120.847 121.223 0.335 0.000 2.277 124 L HA 0.521 4.997 4.340 0.227 0.000 0.254 124 L C -2.016 174.993 176.870 0.233 0.000 1.044 124 L CA -1.763 53.209 54.840 0.219 0.000 0.842 124 L CB 3.673 45.796 42.059 0.105 0.000 1.422 124 L HN 0.682 9.123 8.230 0.352 0.000 0.422 125 K N -2.212 118.297 120.400 0.181 0.000 2.690 125 K HA 0.510 5.020 4.320 0.159 -0.094 0.243 125 K C -2.713 173.962 176.600 0.126 0.000 0.982 125 K CA -2.696 53.691 56.287 0.166 0.000 0.955 125 K CB 1.040 33.657 32.500 0.195 0.000 1.185 125 K HN 0.123 8.470 8.250 0.162 0.000 0.467 126 P HA 0.031 4.505 4.420 0.090 0.000 0.277 126 P C -1.393 175.947 177.300 0.066 0.000 1.276 126 P CA -0.216 62.934 63.100 0.084 0.000 0.788 126 P CB 0.849 32.597 31.700 0.079 0.000 1.114 127 T N -3.647 110.936 114.554 0.049 0.000 2.896 127 T HA 0.272 4.761 4.350 0.020 -0.127 0.297 127 T C 0.578 175.280 174.700 0.003 0.000 1.108 127 T CA -1.298 60.824 62.100 0.037 0.000 1.004 127 T CB 3.319 72.232 68.868 0.076 0.000 1.159 127 T HN -0.660 7.608 8.240 0.046 0.000 0.499 128 V N 3.693 123.591 119.914 -0.026 0.000 2.370 128 V HA -0.438 3.649 4.120 -0.055 0.000 0.252 128 V C -0.213 175.874 176.094 -0.011 0.000 1.068 128 V CA 2.839 65.117 62.300 -0.037 0.000 1.061 128 V CB 0.451 32.243 31.823 -0.051 0.000 0.656 128 V HN 0.853 8.902 8.190 -0.045 0.115 0.455 129 N N -4.280 114.426 118.700 0.009 0.000 2.467 129 N HA -0.022 4.722 4.740 0.008 0.000 0.184 129 N C 0.048 175.569 175.510 0.018 0.000 1.106 129 N CA 1.447 54.506 53.050 0.014 0.000 0.892 129 N CB 0.231 38.733 38.487 0.024 0.000 0.969 129 N HN 0.324 8.699 8.380 0.018 0.016 0.454 130 E N -2.859 117.354 120.200 0.022 0.000 2.433 130 E HA 0.260 4.628 4.350 0.029 0.000 0.264 130 E C -2.243 174.379 176.600 0.036 0.000 0.960 130 E CA -1.281 55.139 56.400 0.032 0.000 0.866 130 E CB 3.929 33.656 29.700 0.045 0.000 1.615 130 E HN -0.077 8.093 8.360 0.018 0.200 0.442 131 V N -5.729 114.215 119.914 0.050 0.000 3.181 131 V HA 0.929 5.207 4.120 0.068 -0.117 0.308 131 V C -1.621 174.527 176.094 0.090 0.000 1.214 131 V CA -2.713 59.626 62.300 0.065 0.000 1.053 131 V CB 4.359 36.211 31.823 0.048 0.000 1.069 131 V HN 0.048 8.269 8.190 0.052 0.000 0.441 132 A N 0.556 123.452 122.820 0.126 0.000 2.520 132 A HA 0.509 4.901 4.320 0.119 0.000 0.298 132 A C -2.053 175.646 177.584 0.193 0.000 1.051 132 A CA -0.373 51.752 52.037 0.146 0.000 0.690 132 A CB 3.622 22.711 19.000 0.148 0.000 1.281 132 A HN 0.688 8.926 8.150 0.146 0.000 0.402 133 R N 2.458 123.059 120.500 0.168 0.000 2.474 133 R HA 0.380 5.002 4.340 0.209 -0.157 0.295 133 R C -0.438 175.986 176.300 0.206 0.000 0.980 133 R CA -0.891 55.318 56.100 0.183 0.000 0.934 133 R CB 1.753 32.128 30.300 0.126 0.000 1.101 133 R HN 0.039 8.395 8.270 0.143 0.000 0.469 134 C N 4.408 123.839 119.300 0.219 0.000 2.713 134 C HA -0.064 4.455 4.460 0.098 0.000 0.330 134 C C 1.438 176.520 174.990 0.153 0.000 1.416 134 C CA -0.358 58.733 59.018 0.122 0.000 2.351 134 C CB 1.183 28.983 27.740 0.100 0.000 2.388 134 C HN 0.355 8.642 8.230 0.277 0.109 0.729 135 W N -1.094 120.187 121.300 -0.031 0.000 2.592 135 W HA 0.337 4.978 4.660 -0.032 0.000 0.306 135 W C -0.386 176.055 176.519 -0.130 0.000 0.991 135 W CA 0.633 57.942 57.345 -0.059 0.000 1.430 135 W CB 0.313 29.745 29.460 -0.046 0.000 1.017 135 W HN 0.423 8.413 8.180 -0.317 0.000 0.557 136 E N 2.265 121.963 120.200 -0.836 0.000 2.083 136 E HA -0.034 3.858 4.350 -0.763 0.000 0.193 136 E C 1.250 177.520 176.600 -0.550 0.000 0.950 136 E CA 2.395 58.173 56.400 -1.038 0.000 0.849 136 E CB 1.442 29.931 29.700 -2.018 0.000 0.827 136 E HN -0.400 7.455 8.360 -0.841 0.000 0.465 137 C N -5.787 113.268 119.300 -0.409 0.000 2.495 137 C HA 0.255 4.707 4.460 -0.013 0.000 0.275 137 C C 1.153 176.132 174.990 -0.018 0.000 1.392 137 C CA -0.835 58.160 59.018 -0.039 0.000 1.766 137 C CB 0.835 28.670 27.740 0.159 0.000 1.933 137 C HN -0.451 7.452 8.230 -0.545 0.000 0.519 138 G N 2.268 111.053 108.800 -0.024 0.000 2.187 138 G HA2 -0.361 3.738 3.960 0.061 0.000 0.261 138 G HA3 -0.361 3.617 3.960 0.029 0.000 0.261 138 G C -0.509 174.420 174.900 0.047 0.000 1.000 138 G CA 0.467 45.588 45.100 0.035 0.000 0.718 138 G HN -0.224 8.037 8.290 -0.099 -0.031 0.519 139 S N 0.842 116.583 115.700 0.068 0.000 2.549 139 S HA -0.117 4.308 4.470 -0.074 0.000 0.283 139 S C 0.042 174.628 174.600 -0.024 0.000 1.320 139 S CA 0.777 58.953 58.200 -0.040 0.000 1.058 139 S CB 0.586 63.668 63.200 -0.196 0.000 0.882 139 S HN -0.788 7.554 8.310 0.120 0.040 0.498 140 V N 4.577 124.417 119.914 -0.122 0.000 2.732 140 V HA 0.076 4.423 4.120 0.106 -0.163 0.297 140 V C -0.117 175.792 176.094 -0.309 0.000 1.060 140 V CA 0.616 62.879 62.300 -0.061 0.000 1.038 140 V CB 0.876 32.683 31.823 -0.027 0.000 1.003 140 V HN 0.206 8.309 8.190 -0.146 0.000 0.481 141 Y N 4.833 125.142 120.300 0.014 0.000 2.545 141 Y HA 0.242 4.791 4.550 -0.002 0.000 0.348 141 Y C -1.970 173.932 175.900 0.003 0.000 1.002 141 Y CA -1.098 57.006 58.100 0.006 0.000 1.039 141 Y CB 4.773 43.240 38.460 0.013 0.000 1.271 141 Y HN 0.904 9.227 8.280 0.249 0.106 0.467 142 K N 0.060 120.537 120.400 0.129 0.000 2.385 142 K HA 0.472 4.832 4.320 0.066 0.000 0.248 142 K C -2.474 174.150 176.600 0.039 0.000 0.955 142 K CA -2.163 54.162 56.287 0.062 0.000 0.816 142 K CB 4.762 37.271 32.500 0.015 0.000 1.250 142 K HN 0.651 8.972 8.250 0.117 0.000 0.434 143 L N 2.098 123.326 121.223 0.008 0.000 2.399 143 L HA 0.437 4.910 4.340 -0.052 -0.164 0.265 143 L C -0.634 176.199 176.870 -0.062 0.000 1.089 143 L CA -0.634 54.182 54.840 -0.040 0.000 0.802 143 L CB 2.507 44.536 42.059 -0.051 0.000 1.180 143 L HN -0.092 8.146 8.230 0.013 0.000 0.454 144 N N 2.546 121.182 118.700 -0.106 0.000 2.384 144 N HA 0.330 5.020 4.740 -0.083 0.000 0.301 144 N C -1.302 174.121 175.510 -0.145 0.000 1.133 144 N CA -2.901 50.078 53.050 -0.118 0.000 0.853 144 N CB -0.533 37.872 38.487 -0.136 0.000 1.241 144 N HN -0.235 8.064 8.380 -0.135 0.000 0.502 145 P HA -0.129 4.233 4.420 -0.096 0.000 0.234 145 P C -0.670 176.557 177.300 -0.121 0.000 1.167 145 P CA 0.193 63.234 63.100 -0.098 0.000 0.763 145 P CB 0.134 31.798 31.700 -0.059 0.000 0.835 146 V N 1.335 121.138 119.914 -0.184 0.000 2.780 146 V HA -0.258 3.788 4.120 -0.123 0.000 0.301 146 V C 0.564 176.555 176.094 -0.172 0.000 1.168 146 V CA 1.390 63.549 62.300 -0.235 0.000 1.305 146 V CB 0.701 32.240 31.823 -0.472 0.000 0.858 146 V HN -0.484 7.495 8.190 -0.191 0.097 0.502 147 G N 0.000 108.820 108.800 0.034 0.000 5.446 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 4.023 3.960 0.105 0.000 0.244 147 G CA 0.000 45.209 45.100 0.182 0.000 0.502 147 G HN 0.000 8.324 8.290 0.057 0.000 0.925