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 1y7k_1_A DATA FIRST_RESID 93 DATA SEQUENCE cVATRNScKP PAPAccDPcA ScYcRFFRSA cYcRVLSLNc 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 93 c HA 0.000 4.573 4.570 0.005 0.000 0.325 93 c C 0.000 174.098 174.090 0.013 0.000 1.270 93 c CA 0.000 56.334 56.329 0.008 0.000 1.963 93 c CB 0.000 42.514 42.510 0.007 0.000 2.134 94 V N 2.994 122.916 119.914 0.014 0.000 2.341 94 V HA -0.013 4.122 4.120 0.025 0.000 0.248 94 V C -0.118 175.996 176.094 0.033 0.000 1.107 94 V CA 0.137 62.451 62.300 0.023 0.000 1.069 94 V CB -1.705 30.129 31.823 0.018 0.000 1.177 94 V HN 0.087 8.283 8.190 0.010 0.000 0.492 95 A N 7.704 130.547 122.820 0.038 0.000 2.327 95 A HA 0.078 4.414 4.320 0.027 0.000 0.255 95 A C 0.693 178.310 177.584 0.055 0.000 1.099 95 A CA -0.091 51.969 52.037 0.038 0.000 0.801 95 A CB 1.447 20.465 19.000 0.030 0.000 1.062 95 A HN -0.576 7.595 8.150 0.035 0.000 0.496 96 T N 0.596 115.172 114.554 0.037 0.000 2.684 96 T HA -0.355 4.170 4.350 0.052 -0.144 0.267 96 T C 1.029 175.751 174.700 0.037 0.000 1.036 96 T CA 3.574 65.695 62.100 0.035 0.000 1.148 96 T CB 0.121 68.992 68.868 0.005 0.000 0.863 96 T HN 0.346 8.600 8.240 0.023 0.000 0.436 97 R N 0.116 120.620 120.500 0.007 0.000 3.301 97 R HA 0.093 4.338 4.340 -0.158 0.000 0.286 97 R C -1.513 174.815 176.300 0.046 0.000 1.386 97 R CA -0.303 55.766 56.100 -0.053 0.000 1.607 97 R CB -0.980 29.261 30.300 -0.098 0.000 1.305 97 R HN -0.199 8.076 8.270 0.009 0.000 0.637 98 N N -0.205 118.618 118.700 0.205 0.000 2.446 98 N HA 0.000 4.846 4.740 0.176 0.000 0.272 98 N C -1.886 173.780 175.510 0.259 0.000 1.127 98 N CA -0.205 52.966 53.050 0.201 0.000 0.896 98 N CB 1.924 40.471 38.487 0.101 0.000 1.658 98 N HN -0.570 7.903 8.380 0.260 0.063 0.483 99 S N 2.668 118.461 115.700 0.156 0.000 2.572 99 S HA 0.216 4.809 4.470 -0.124 -0.197 0.279 99 S C 0.835 175.428 174.600 -0.012 0.000 1.341 99 S CA 0.608 58.809 58.200 0.003 0.000 1.043 99 S CB 0.870 64.065 63.200 -0.009 0.000 0.887 99 S HN 0.166 8.560 8.310 0.139 0.000 0.516 100 c N 5.678 124.242 118.600 -0.061 0.000 2.667 100 c HA -0.193 4.366 4.570 -0.018 0.000 0.385 100 c C -1.347 172.723 174.090 -0.033 0.000 1.299 100 c CA 0.869 57.172 56.329 -0.043 0.000 1.554 100 c CB -2.830 39.638 42.510 -0.070 0.000 2.275 100 c HN 0.351 8.508 8.230 -0.122 0.000 0.588 101 K N 6.693 127.084 120.400 -0.014 0.000 2.540 101 K HA 0.437 4.748 4.320 -0.015 0.000 0.218 101 K C -2.013 174.582 176.600 -0.008 0.000 1.017 101 K CA -2.377 53.904 56.287 -0.009 0.000 1.029 101 K CB 0.704 33.205 32.500 0.003 0.000 1.348 101 K HN 0.052 8.299 8.250 -0.004 0.000 0.508 102 P HA 0.445 4.942 4.420 -0.009 -0.082 0.274 102 P C -1.965 175.331 177.300 -0.007 0.000 1.246 102 P CA -1.182 61.911 63.100 -0.011 0.000 0.795 102 P CB -0.031 31.659 31.700 -0.016 0.000 1.006 103 P HA 0.420 4.836 4.420 -0.008 0.000 0.286 103 P C -2.071 175.227 177.300 -0.004 0.000 1.321 103 P CA -0.480 62.617 63.100 -0.005 0.000 0.790 103 P CB 1.254 32.952 31.700 -0.004 0.000 0.897 104 A N 5.097 127.914 122.820 -0.005 0.000 2.359 104 A HA 0.227 4.547 4.320 -0.001 0.000 0.303 104 A C -1.887 175.695 177.584 -0.003 0.000 1.066 104 A CA -1.414 50.622 52.037 -0.003 0.000 0.730 104 A CB 1.373 20.372 19.000 -0.002 0.000 1.211 104 A HN 0.236 8.382 8.150 -0.007 0.000 0.439 105 P HA 0.125 4.543 4.420 -0.003 0.000 0.231 105 P C -0.795 176.505 177.300 -0.000 0.000 1.811 105 P CA -0.310 62.789 63.100 -0.001 0.000 1.051 105 P CB -1.707 29.992 31.700 -0.001 0.000 1.951 106 A N 2.728 125.547 122.820 -0.001 0.000 5.382 106 A HA -0.492 3.828 4.320 0.001 0.000 0.307 106 A C -1.160 176.428 177.584 0.006 0.000 1.937 106 A CA 1.789 53.827 52.037 0.002 0.000 0.715 106 A CB -0.946 18.055 19.000 0.002 0.000 1.293 106 A HN -0.020 8.063 8.150 -0.003 0.065 0.374 107 c N -1.879 116.725 118.600 0.008 0.000 2.345 107 c HA 0.301 5.061 4.570 0.012 -0.183 0.370 107 c C 1.505 175.599 174.090 0.007 0.000 1.209 107 c CA -0.033 56.302 56.329 0.010 0.000 2.133 107 c CB 1.429 43.947 42.510 0.013 0.000 2.293 107 c HN 0.280 8.514 8.230 0.006 0.000 0.544 108 c N 1.038 119.642 118.600 0.007 0.000 2.413 108 c HA -0.213 4.360 4.570 0.004 0.000 0.277 108 c C -0.564 173.527 174.090 0.002 0.000 1.265 108 c CA 1.922 58.253 56.329 0.004 0.000 1.752 108 c CB -0.227 42.286 42.510 0.005 0.000 1.998 108 c HN 0.663 8.899 8.230 0.010 0.000 0.489 109 D N -1.579 118.822 120.400 0.001 0.000 2.198 109 D HA 0.448 5.087 4.640 -0.001 0.000 0.247 109 D C -1.206 175.093 176.300 -0.001 0.000 1.010 109 D CA -1.781 52.218 54.000 -0.001 0.000 0.880 109 D CB 1.141 41.940 40.800 -0.002 0.000 1.209 109 D HN -0.449 7.923 8.370 0.003 0.000 0.451 110 P HA 0.103 4.523 4.420 -0.000 0.000 0.229 110 P C -0.502 176.796 177.300 -0.002 0.000 1.160 110 P CA 1.210 64.310 63.100 -0.001 0.000 0.777 110 P CB 0.232 31.931 31.700 -0.002 0.000 0.814 111 c N -3.394 115.203 118.600 -0.004 0.000 2.626 111 c HA 0.100 4.667 4.570 -0.005 0.000 0.266 111 c C -0.074 174.011 174.090 -0.008 0.000 1.317 111 c CA -1.200 55.126 56.329 -0.007 0.000 1.716 111 c CB -1.419 41.086 42.510 -0.009 0.000 1.819 111 c HN -0.149 8.031 8.230 -0.005 0.047 0.578 112 A N -0.232 122.585 122.820 -0.005 0.000 2.312 112 A HA 0.451 4.923 4.320 -0.012 -0.159 0.328 112 A C -2.270 175.318 177.584 0.008 0.000 1.158 112 A CA -1.563 50.472 52.037 -0.003 0.000 0.821 112 A CB 1.948 20.947 19.000 -0.002 0.000 1.170 112 A HN -0.699 7.388 8.150 -0.003 0.062 0.490 113 S N -0.652 115.058 115.700 0.017 0.000 2.595 113 S HA 0.401 4.885 4.470 0.024 0.000 0.281 113 S C -0.738 173.899 174.600 0.061 0.000 1.117 113 S CA -1.949 56.271 58.200 0.033 0.000 0.873 113 S CB 2.502 65.722 63.200 0.034 0.000 1.108 113 S HN 0.099 8.413 8.310 0.008 0.000 0.477 114 c N 5.579 124.210 118.600 0.051 0.000 2.648 114 c HA -0.080 4.530 4.570 0.067 0.000 0.415 114 c C -0.820 173.331 174.090 0.101 0.000 1.366 114 c CA 0.503 56.864 56.329 0.054 0.000 1.756 114 c CB -1.577 40.932 42.510 -0.001 0.000 2.549 114 c HN 0.601 8.850 8.230 0.031 0.000 0.597 115 Y N 9.159 129.432 120.300 -0.046 0.000 2.526 115 Y HA 0.290 4.804 4.550 -0.060 0.000 0.328 115 Y C -1.307 174.537 175.900 -0.094 0.000 0.995 115 Y CA -1.021 57.047 58.100 -0.053 0.000 1.304 115 Y CB 1.953 40.403 38.460 -0.018 0.000 1.096 115 Y HN 0.218 8.500 8.280 0.181 0.107 0.499 116 c N 6.905 125.316 118.600 -0.316 0.000 2.580 116 c HA -0.071 4.472 4.570 -0.266 -0.132 0.371 116 c C 0.393 174.217 174.090 -0.443 0.000 1.308 116 c CA 0.449 56.583 56.329 -0.326 0.000 2.428 116 c CB 0.670 43.016 42.510 -0.272 0.000 2.529 116 c HN 0.925 8.975 8.230 -0.301 0.000 0.657 117 R N 0.725 120.988 120.500 -0.396 0.000 2.072 117 R HA 0.142 4.054 4.340 -0.714 0.000 0.214 117 R C 0.397 176.191 176.300 -0.844 0.000 1.168 117 R CA 1.306 56.984 56.100 -0.704 0.000 1.020 117 R CB 1.406 31.282 30.300 -0.708 0.000 0.914 117 R HN 0.156 8.255 8.270 -0.285 0.000 0.449 118 F N -1.275 118.662 119.950 -0.022 0.000 2.810 118 F HA 0.257 4.804 4.527 0.034 0.000 0.373 118 F C -0.408 175.466 175.800 0.123 0.000 1.174 118 F CA -1.223 56.798 58.000 0.036 0.000 1.141 118 F CB -0.143 38.877 39.000 0.034 0.000 1.420 118 F HN -0.660 7.557 8.300 -0.138 0.000 0.518 119 F N 3.990 123.963 119.950 0.039 0.000 2.542 119 F HA -0.538 3.979 4.527 -0.016 0.000 0.730 119 F C -0.453 175.329 175.800 -0.030 0.000 0.487 119 F CA 2.439 60.442 58.000 0.005 0.000 0.731 119 F CB -0.409 38.607 39.000 0.028 0.000 1.596 119 F HN 0.234 8.644 8.300 0.184 0.000 0.273 120 R N 0.192 120.649 120.500 -0.073 0.000 2.535 120 R HA 0.187 4.397 4.340 -0.216 0.000 0.323 120 R C -1.052 175.215 176.300 -0.055 0.000 0.979 120 R CA -0.949 55.060 56.100 -0.151 0.000 1.120 120 R CB 1.486 31.653 30.300 -0.221 0.000 1.306 120 R HN -0.130 8.293 8.270 0.254 0.000 0.540 121 S N 0.219 115.944 115.700 0.041 0.000 2.565 121 S HA -0.062 4.417 4.470 0.014 0.000 0.276 121 S C -0.563 174.012 174.600 -0.041 0.000 1.326 121 S CA 0.238 58.467 58.200 0.048 0.000 1.045 121 S CB 0.981 64.288 63.200 0.179 0.000 0.918 121 S HN -0.419 7.855 8.310 0.116 0.105 0.505 122 A N 3.407 126.160 122.820 -0.112 0.000 2.519 122 A HA -0.342 3.691 4.320 -0.478 0.000 0.297 122 A C -1.024 176.236 177.584 -0.541 0.000 1.472 122 A CA 0.986 52.860 52.037 -0.272 0.000 0.739 122 A CB -1.298 17.751 19.000 0.083 0.000 1.096 122 A HN 0.559 8.684 8.150 -0.042 0.000 0.414 123 c N -0.201 117.985 118.600 -0.690 0.000 2.176 123 c HA 0.234 4.726 4.570 -0.294 -0.098 0.329 123 c C -1.142 172.637 174.090 -0.518 0.000 1.113 123 c CA -0.781 55.270 56.329 -0.463 0.000 1.562 123 c CB -1.567 40.771 42.510 -0.287 0.000 2.040 123 c HN 0.290 8.151 8.230 -0.616 0.000 0.460 124 Y N 1.171 121.501 120.300 0.050 0.000 2.536 124 Y HA 0.606 5.370 4.550 0.029 -0.196 0.347 124 Y C 0.240 176.174 175.900 0.056 0.000 1.000 124 Y CA -2.602 55.525 58.100 0.046 0.000 1.051 124 Y CB 3.168 41.654 38.460 0.043 0.000 1.259 124 Y HN -0.193 8.057 8.280 -0.051 0.000 0.468 125 c N 2.188 120.896 118.600 0.180 0.000 2.632 125 c HA 0.095 4.892 4.570 0.091 -0.172 0.415 125 c C -0.346 173.779 174.090 0.060 0.000 1.332 125 c CA 0.327 56.714 56.329 0.097 0.000 1.874 125 c CB -0.840 41.707 42.510 0.062 0.000 2.596 125 c HN 0.472 8.822 8.230 0.200 0.000 0.590 126 R N 7.464 127.976 120.500 0.019 0.000 2.502 126 R HA 0.383 4.682 4.340 -0.068 0.000 0.300 126 R C -1.499 174.759 176.300 -0.071 0.000 0.984 126 R CA -2.225 53.834 56.100 -0.069 0.000 0.882 126 R CB 3.184 33.358 30.300 -0.211 0.000 1.180 126 R HN 0.829 9.013 8.270 0.044 0.113 0.444 127 V N 5.800 125.672 119.914 -0.071 0.000 2.242 127 V HA 0.068 4.314 4.120 -0.043 -0.152 0.242 127 V C -0.319 175.725 176.094 -0.082 0.000 1.240 127 V CA -0.173 62.091 62.300 -0.059 0.000 1.211 127 V CB -2.013 29.785 31.823 -0.042 0.000 1.338 127 V HN 0.538 8.687 8.190 -0.068 0.000 0.499 128 L N 4.817 125.988 121.223 -0.086 0.000 2.109 128 L HA -0.049 4.224 4.340 -0.112 0.000 0.207 128 L C 0.990 177.833 176.870 -0.046 0.000 1.086 128 L CA 0.962 55.752 54.840 -0.083 0.000 0.760 128 L CB -0.041 41.977 42.059 -0.069 0.000 0.910 128 L HN -0.407 7.734 8.230 -0.073 0.046 0.437 129 S N -0.986 114.695 115.700 -0.031 0.000 2.564 129 S HA -0.102 4.359 4.470 -0.016 0.000 0.278 129 S C 1.060 175.648 174.600 -0.021 0.000 1.333 129 S CA -0.380 57.808 58.200 -0.020 0.000 1.048 129 S CB 0.665 63.857 63.200 -0.013 0.000 0.900 129 S HN -0.431 7.860 8.310 -0.031 0.000 0.505 130 L N 6.919 128.132 121.223 -0.016 0.000 2.102 130 L HA -0.081 4.248 4.340 -0.018 0.000 0.202 130 L C 1.456 178.319 176.870 -0.012 0.000 1.076 130 L CA 1.084 55.915 54.840 -0.015 0.000 0.761 130 L CB -0.131 41.921 42.059 -0.012 0.000 0.921 130 L HN 0.285 8.507 8.230 -0.014 0.000 0.444 131 N N -1.716 116.979 118.700 -0.009 0.000 2.358 131 N HA -0.058 4.677 4.740 -0.008 0.000 0.209 131 N C -0.204 175.301 175.510 -0.008 0.000 1.033 131 N CA 0.848 53.894 53.050 -0.008 0.000 1.021 131 N CB 1.231 39.714 38.487 -0.006 0.000 1.244 131 N HN -0.048 8.327 8.380 -0.009 0.000 0.523 132 c N 0.000 118.596 118.600 -0.007 0.000 2.653 132 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 132 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 132 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 132 c HN 0.000 8.226 8.230 -0.006 0.000 0.568