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 2xby_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSLDNGDcDQ FcXXXXXXXV cScARGYTLA DNGKAcIPTG PYPCGKQTLE DATA SEQUENCE R 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 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.096 174.090 0.009 0.000 1.270 89 c CA 0.000 56.336 56.329 0.011 0.000 1.963 89 c CB 0.000 42.520 42.510 0.016 0.000 2.134 90 S N 0.893 116.598 115.700 0.007 0.000 2.584 90 S HA 0.009 4.479 4.470 -0.000 0.000 0.240 90 S C 0.109 174.711 174.600 0.005 0.000 0.975 90 S CA 0.927 59.131 58.200 0.006 0.000 0.949 90 S CB -0.230 62.973 63.200 0.004 0.000 0.761 90 S HN 0.536 nan 8.310 nan 0.000 0.536 91 L N 1.566 122.792 121.223 0.005 0.000 2.376 91 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 91 L C -0.756 176.116 176.870 0.003 0.000 0.987 91 L CA -0.033 54.809 54.840 0.003 0.000 0.828 91 L CB 1.143 43.203 42.059 0.003 0.000 1.249 91 L HN -0.112 nan 8.230 nan 0.000 0.409 92 D N 3.513 123.914 120.400 0.002 0.000 2.737 92 D HA -0.278 4.362 4.640 -0.000 0.000 0.233 92 D C 0.418 176.718 176.300 0.001 0.000 1.155 92 D CA 1.338 55.338 54.000 0.000 0.000 0.667 92 D CB -0.703 40.097 40.800 -0.001 0.000 1.060 92 D HN 0.970 nan 8.370 nan 0.000 0.427 93 N N -0.680 118.022 118.700 0.004 0.000 2.721 93 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 93 N C 0.844 176.359 175.510 0.007 0.000 1.072 93 N CA 2.385 55.440 53.050 0.008 0.000 0.710 93 N CB -1.231 37.259 38.487 0.005 0.000 0.993 93 N HN 0.772 nan 8.380 nan 0.000 0.547 94 G N 0.201 109.005 108.800 0.006 0.000 2.233 94 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.270 94 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.270 94 G C 0.248 175.149 174.900 0.002 0.000 1.011 94 G CA 0.539 45.642 45.100 0.006 0.000 0.762 94 G HN 0.796 nan 8.290 nan 0.000 0.511 95 D N -2.547 117.852 120.400 -0.001 0.000 2.945 95 D HA -0.201 4.439 4.640 -0.000 0.000 0.225 95 D C 0.892 177.185 176.300 -0.011 0.000 1.158 95 D CA 1.339 55.336 54.000 -0.005 0.000 0.805 95 D CB -1.886 38.911 40.800 -0.004 0.000 1.098 95 D HN 0.672 nan 8.370 nan 0.000 0.426 96 c N -0.337 118.256 118.600 -0.012 0.000 2.422 96 c HA 0.234 4.804 4.570 -0.000 0.000 0.364 96 c C 1.993 176.056 174.090 -0.045 0.000 1.251 96 c CA -0.356 55.958 56.329 -0.025 0.000 2.441 96 c CB 1.246 43.747 42.510 -0.016 0.000 2.393 96 c HN 0.210 nan 8.230 nan 0.000 0.606 97 D N -1.401 118.955 120.400 -0.074 0.000 2.388 97 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 97 D C 1.260 177.455 176.300 -0.174 0.000 1.035 97 D CA 0.873 54.812 54.000 -0.102 0.000 0.875 97 D CB 0.448 41.190 40.800 -0.097 0.000 0.984 97 D HN 0.624 nan 8.370 nan 0.000 0.508 98 Q N -1.334 118.335 119.800 -0.219 0.000 2.942 98 Q HA 0.272 4.612 4.340 -0.000 0.000 0.278 98 Q C -0.753 175.122 176.000 -0.210 0.000 1.046 98 Q CA -0.712 54.859 55.803 -0.387 0.000 0.578 98 Q CB 0.605 28.896 28.738 -0.746 0.000 4.423 98 Q HN -0.063 nan 8.270 nan 0.000 0.274 99 F N 1.079 120.991 119.950 -0.063 0.000 2.484 99 F HA 0.257 4.784 4.527 0.000 0.000 0.360 99 F C 0.496 176.278 175.800 -0.029 0.000 1.101 99 F CA -0.980 56.995 58.000 -0.042 0.000 1.251 99 F CB 0.287 39.264 39.000 -0.037 0.000 1.132 99 F HN 0.306 nan 8.300 nan 0.000 0.570 109 c N 3.078 121.694 118.600 0.026 0.000 2.480 109 c HA 0.975 5.545 4.570 -0.000 0.000 0.344 109 c C 0.959 175.075 174.090 0.042 0.000 1.380 109 c CA 0.400 56.745 56.329 0.027 0.000 2.386 109 c CB 1.319 43.831 42.510 0.002 0.000 2.210 109 c HN 1.218 nan 8.230 nan 0.000 0.640 110 S N -1.272 114.449 115.700 0.036 0.000 2.663 110 S HA 0.659 5.129 4.470 -0.000 0.000 0.264 110 S C -1.316 173.250 174.600 -0.058 0.000 1.112 110 S CA -0.759 57.475 58.200 0.057 0.000 0.823 110 S CB 0.144 63.440 63.200 0.159 0.000 1.111 110 S HN 0.933 nan 8.310 nan 0.000 0.476 111 c N 0.468 119.045 118.600 -0.039 0.000 3.323 111 c HA 0.990 5.560 4.570 -0.000 0.000 0.324 111 c C 0.634 174.668 174.090 -0.095 0.000 1.428 111 c CA -0.325 55.813 56.329 -0.318 0.000 1.368 111 c CB 0.946 43.321 42.510 -0.226 0.000 1.731 111 c HN 1.399 nan 8.230 nan 0.000 0.455 112 A N 0.696 123.359 122.820 -0.263 0.000 2.304 112 A HA 0.648 4.967 4.320 -0.000 0.000 0.271 112 A C 0.344 178.055 177.584 0.212 0.000 1.091 112 A CA -0.236 51.884 52.037 0.137 0.000 0.812 112 A CB 0.193 19.229 19.000 0.061 0.000 1.056 112 A HN 0.929 nan 8.150 nan 0.000 0.489 113 R N 0.070 120.699 120.500 0.214 0.000 2.523 113 R HA 0.230 4.570 4.340 -0.000 0.000 0.281 113 R C 1.041 177.468 176.300 0.212 0.000 0.969 113 R CA 1.571 57.777 56.100 0.177 0.000 1.093 113 R CB -0.294 30.083 30.300 0.128 0.000 0.917 113 R HN 1.844 nan 8.270 nan 0.000 0.408 114 G N 2.329 111.213 108.800 0.141 0.000 2.176 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 114 G C -0.864 173.989 174.900 -0.078 0.000 0.986 114 G CA 0.131 45.253 45.100 0.037 0.000 0.643 114 G HN 0.598 nan 8.290 nan 0.000 0.522 115 Y N -0.154 120.145 120.300 -0.002 0.000 2.576 115 Y HA 0.719 5.269 4.550 -0.000 0.000 0.346 115 Y C 0.370 176.263 175.900 -0.012 0.000 1.018 115 Y CA -0.449 57.639 58.100 -0.020 0.000 1.050 115 Y CB 2.358 40.788 38.460 -0.049 0.000 1.280 115 Y HN 0.109 nan 8.280 nan 0.000 0.474 116 T N 2.503 117.148 114.554 0.151 0.000 2.912 116 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 116 T C -1.441 173.302 174.700 0.071 0.000 1.052 116 T CA -0.685 61.465 62.100 0.084 0.000 0.996 116 T CB 1.649 70.544 68.868 0.044 0.000 1.070 116 T HN 0.427 nan 8.240 nan 0.000 0.465 117 L N 3.465 124.715 121.223 0.046 0.000 2.410 117 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 117 L C 0.670 177.553 176.870 0.022 0.000 1.144 117 L CA -0.028 54.828 54.840 0.026 0.000 0.863 117 L CB -0.373 41.697 42.059 0.018 0.000 1.140 117 L HN 0.873 nan 8.230 nan 0.000 0.463 118 A N 4.086 126.916 122.820 0.017 0.000 2.429 118 A HA 0.089 4.409 4.320 -0.000 0.000 0.242 118 A C 1.157 178.746 177.584 0.008 0.000 1.088 118 A CA 0.213 52.257 52.037 0.012 0.000 0.784 118 A CB -0.043 18.963 19.000 0.009 0.000 1.038 118 A HN 0.904 nan 8.150 nan 0.000 0.501 119 D N 0.955 121.359 120.400 0.006 0.000 2.126 119 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 119 D C 1.536 177.839 176.300 0.004 0.000 1.001 119 D CA 2.228 56.231 54.000 0.005 0.000 0.841 119 D CB -0.359 40.443 40.800 0.003 0.000 0.949 119 D HN 0.834 nan 8.370 nan 0.000 0.446 120 N N 0.280 118.982 118.700 0.002 0.000 2.348 120 N HA -0.105 4.634 4.740 -0.000 0.000 0.185 120 N C 1.440 176.951 175.510 0.002 0.000 1.019 120 N CA 1.743 54.794 53.050 0.001 0.000 0.880 120 N CB -0.600 37.887 38.487 -0.000 0.000 0.965 120 N HN 0.277 nan 8.380 nan 0.000 0.437 121 G N -0.943 107.858 108.800 0.002 0.000 2.132 121 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.228 121 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.228 121 G C 0.580 175.479 174.900 -0.001 0.000 1.000 121 G CA 0.623 45.725 45.100 0.003 0.000 0.693 121 G HN 0.540 nan 8.290 nan 0.000 0.515 122 K N -0.895 119.501 120.400 -0.006 0.000 2.567 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.199 122 K C 1.402 177.987 176.600 -0.025 0.000 1.412 122 K CA 0.448 56.727 56.287 -0.014 0.000 1.020 122 K CB 0.601 33.095 32.500 -0.011 0.000 1.487 122 K HN 0.559 nan 8.250 nan 0.000 0.531 123 A N 1.087 123.897 122.820 -0.017 0.000 2.272 123 A HA 0.461 4.780 4.320 -0.000 0.000 0.275 123 A C -0.326 177.251 177.584 -0.012 0.000 1.096 123 A CA -0.304 51.722 52.037 -0.018 0.000 0.822 123 A CB 0.466 19.463 19.000 -0.005 0.000 1.088 123 A HN 0.355 nan 8.150 nan 0.000 0.495 124 c N 1.093 119.692 118.600 -0.001 0.000 2.417 124 c HA 0.609 5.178 4.570 -0.000 0.000 0.324 124 c C -0.468 173.714 174.090 0.154 0.000 1.240 124 c CA -0.572 55.789 56.329 0.053 0.000 1.632 124 c CB 0.448 42.929 42.510 -0.049 0.000 2.241 124 c HN 0.579 nan 8.230 nan 0.000 0.499 125 I N 4.055 124.715 120.570 0.149 0.000 2.362 125 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 125 I C -2.332 173.781 176.117 -0.008 0.000 0.994 125 I CA -2.997 58.348 61.300 0.075 0.000 1.158 125 I CB 1.031 39.045 38.000 0.022 0.000 1.315 125 I HN 0.270 nan 8.210 nan 0.000 0.451 126 P HA 0.121 nan 4.420 nan 0.000 0.271 126 P C 0.800 177.954 177.300 -0.244 0.000 1.216 126 P CA 0.082 62.924 63.100 -0.430 0.000 0.771 126 P CB 0.519 31.998 31.700 -0.368 0.000 0.864 127 T N -0.264 114.145 114.554 -0.242 0.000 3.145 127 T HA 0.475 4.825 4.350 -0.000 0.000 0.255 127 T C 0.614 175.243 174.700 -0.117 0.000 1.039 127 T CA -0.156 61.865 62.100 -0.132 0.000 0.928 127 T CB -0.396 68.422 68.868 -0.084 0.000 1.029 127 T HN 0.462 nan 8.240 nan 0.000 0.554 128 G N 1.441 110.148 108.800 -0.155 0.000 2.645 128 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 128 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 128 G C -2.317 172.470 174.900 -0.188 0.000 1.415 128 G CA -1.023 44.003 45.100 -0.123 0.000 0.785 128 G HN -0.117 nan 8.290 nan 0.000 0.483 129 P HA 0.078 nan 4.420 nan 0.000 0.229 129 P C -0.657 176.130 177.300 -0.854 0.000 1.160 129 P CA 0.816 63.609 63.100 -0.512 0.000 0.777 129 P CB 0.232 31.618 31.700 -0.524 0.000 0.814 130 Y N 1.635 121.900 120.300 -0.057 0.000 2.584 130 Y HA 0.353 4.903 4.550 -0.000 0.000 0.358 130 Y C -2.009 173.855 175.900 -0.059 0.000 1.028 130 Y CA -2.761 55.312 58.100 -0.044 0.000 1.148 130 Y CB 0.356 38.801 38.460 -0.025 0.000 1.126 130 Y HN 0.010 nan 8.280 nan 0.000 0.658 131 P HA 0.209 nan 4.420 nan 0.000 0.278 131 P C 0.083 177.427 177.300 0.074 0.000 1.238 131 P CA -0.388 62.646 63.100 -0.110 0.000 0.794 131 P CB 1.209 32.635 31.700 -0.457 0.000 0.955 132 C N 0.388 119.785 119.300 0.162 0.000 2.611 132 C HA 0.493 4.953 4.460 -0.000 0.000 0.416 132 C C 1.539 176.666 174.990 0.228 0.000 1.366 132 C CA 0.597 59.732 59.018 0.195 0.000 1.761 132 C CB -1.265 26.592 27.740 0.195 0.000 2.619 132 C HN 1.042 nan 8.230 nan 0.000 0.606 133 G N 2.630 111.515 108.800 0.141 0.000 2.176 133 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.253 133 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.253 133 G C -0.160 174.800 174.900 0.100 0.000 0.979 133 G CA 0.427 45.590 45.100 0.107 0.000 0.641 133 G HN 0.870 nan 8.290 nan 0.000 0.530 134 K N 1.025 121.494 120.400 0.114 0.000 2.244 134 K HA 0.421 4.740 4.320 -0.000 0.000 0.260 134 K C 0.488 177.134 176.600 0.076 0.000 0.951 134 K CA -0.565 55.775 56.287 0.088 0.000 0.826 134 K CB 1.466 34.016 32.500 0.082 0.000 1.108 134 K HN 0.496 nan 8.250 nan 0.000 0.433 135 Q N 1.164 120.999 119.800 0.058 0.000 2.364 135 Q HA 0.058 4.398 4.340 -0.000 0.000 0.267 135 Q C 0.209 176.249 176.000 0.065 0.000 0.999 135 Q CA 0.294 56.130 55.803 0.056 0.000 0.886 135 Q CB 0.299 29.061 28.738 0.039 0.000 1.243 135 Q HN 0.575 nan 8.270 nan 0.000 0.415 136 T N 0.046 114.652 114.554 0.087 0.000 2.856 136 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 136 T C -0.305 174.442 174.700 0.078 0.000 0.980 136 T CA -0.772 61.399 62.100 0.118 0.000 1.091 136 T CB 0.458 69.446 68.868 0.200 0.000 0.936 136 T HN 0.256 nan 8.240 nan 0.000 0.503 137 L N 2.398 123.656 121.223 0.059 0.000 2.334 137 L HA 0.508 4.848 4.340 -0.000 0.000 0.276 137 L C 1.518 178.414 176.870 0.043 0.000 1.014 137 L CA -0.616 54.245 54.840 0.035 0.000 0.815 137 L CB 1.605 43.669 42.059 0.009 0.000 1.268 137 L HN 0.845 nan 8.230 nan 0.000 0.428 138 E N 1.717 121.939 120.200 0.036 0.000 2.021 138 E HA 0.198 4.548 4.350 -0.000 0.000 0.189 138 E C 0.668 177.281 176.600 0.022 0.000 0.980 138 E CA 1.315 57.738 56.400 0.037 0.000 0.803 138 E CB 0.373 30.091 29.700 0.029 0.000 0.766 138 E HN 0.635 nan 8.360 nan 0.000 0.449 139 R N 0.000 120.507 120.500 0.012 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535