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 1mr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE REcKTESNTF PGIcITKPPc RKAcISEKFT DGHcSKILRR cLcTKPc 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 1 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 1 R C 0.000 176.311 176.300 0.019 0.000 0.893 1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 1 R CB 0.000 30.304 30.300 0.006 0.000 0.687 2 E N -3.116 117.103 120.200 0.033 0.000 2.298 2 E HA -0.421 3.983 4.350 0.081 -0.005 0.235 2 E C -0.601 176.037 176.600 0.063 0.000 1.167 2 E CA 0.748 57.183 56.400 0.059 0.000 0.708 2 E CB -2.696 27.036 29.700 0.054 0.000 1.236 2 E HN 0.130 8.411 8.360 0.028 0.095 0.386 3 c N -0.199 118.437 118.600 0.060 0.000 2.452 3 c HA -0.037 4.562 4.570 0.049 0.000 0.379 3 c C -0.563 173.595 174.090 0.112 0.000 1.275 3 c CA 0.720 57.085 56.329 0.060 0.000 2.056 3 c CB 1.412 43.935 42.510 0.022 0.000 2.506 3 c HN 0.429 8.615 8.230 0.048 0.072 0.560 4 K N 4.403 124.857 120.400 0.090 0.000 2.285 4 K HA 0.536 5.066 4.320 0.091 -0.155 0.286 4 K C -0.557 176.104 176.600 0.101 0.000 1.072 4 K CA -0.875 55.463 56.287 0.086 0.000 0.913 4 K CB 0.070 32.603 32.500 0.056 0.000 1.067 4 K HN 0.307 8.597 8.250 0.067 0.000 0.479 5 T N 5.829 120.467 114.554 0.139 0.000 3.105 5 T HA 0.235 4.640 4.350 0.090 0.000 0.321 5 T C -1.848 172.849 174.700 -0.004 0.000 1.135 5 T CA -0.426 61.767 62.100 0.155 0.000 1.053 5 T CB 2.685 71.766 68.868 0.355 0.000 1.133 5 T HN 0.442 8.753 8.240 0.119 0.000 0.463 6 E N 5.407 125.584 120.200 -0.039 0.000 2.398 6 E HA 0.016 4.416 4.350 -0.215 -0.180 0.263 6 E C -0.213 176.295 176.600 -0.152 0.000 1.046 6 E CA -0.351 55.974 56.400 -0.125 0.000 0.908 6 E CB 0.558 30.223 29.700 -0.058 0.000 0.963 6 E HN 0.128 8.491 8.360 0.005 0.000 0.431 7 S N 2.188 117.736 115.700 -0.253 0.000 2.443 7 S HA -0.140 4.138 4.470 -0.321 0.000 0.284 7 S C 0.536 175.134 174.600 -0.004 0.000 1.206 7 S CA 0.165 58.235 58.200 -0.217 0.000 1.074 7 S CB 0.574 63.621 63.200 -0.256 0.000 0.963 7 S HN 0.555 8.577 8.310 -0.296 0.111 0.501 8 N N 8.230 126.956 118.700 0.043 0.000 2.331 8 N HA -0.149 4.628 4.740 0.062 0.000 0.180 8 N C 0.901 176.457 175.510 0.075 0.000 1.019 8 N CA 1.997 55.089 53.050 0.070 0.000 0.881 8 N CB -0.466 38.072 38.487 0.085 0.000 0.972 8 N HN 0.405 8.821 8.380 0.061 0.000 0.435 9 T N 0.114 114.718 114.554 0.085 0.000 2.857 9 T HA -0.122 4.267 4.350 0.065 0.000 0.266 9 T C 0.173 174.941 174.700 0.114 0.000 1.048 9 T CA 1.560 63.712 62.100 0.086 0.000 1.139 9 T CB -0.095 68.826 68.868 0.087 0.000 0.874 9 T HN -0.483 7.769 8.240 0.075 0.032 0.455 10 F N 5.006 124.927 119.950 -0.049 0.000 2.518 10 F HA 0.127 4.628 4.527 -0.044 0.000 0.375 10 F C -1.554 174.226 175.800 -0.034 0.000 1.097 10 F CA -2.682 55.288 58.000 -0.050 0.000 1.108 10 F CB 0.800 39.755 39.000 -0.075 0.000 1.078 10 F HN -0.674 7.661 8.300 0.224 0.099 0.564 11 P HA 0.219 4.571 4.420 -0.114 0.000 0.220 11 P C -1.098 176.017 177.300 -0.308 0.000 1.793 11 P CA -0.669 62.297 63.100 -0.222 0.000 0.917 11 P CB -1.396 30.201 31.700 -0.172 0.000 1.755 12 G N -1.143 107.448 108.800 -0.350 0.000 2.356 12 G HA2 -0.029 3.849 3.960 -0.136 0.000 0.281 12 G HA3 -0.029 3.727 3.960 -0.339 0.000 0.281 12 G C -2.777 172.079 174.900 -0.073 0.000 1.246 12 G CA -0.206 44.742 45.100 -0.253 0.000 0.889 12 G HN -0.821 7.216 8.290 -0.287 0.081 0.486 13 I N -0.664 119.904 120.570 -0.002 0.000 2.532 13 I HA 0.082 4.349 4.170 0.161 0.000 0.292 13 I C -0.180 176.145 176.117 0.347 0.000 1.014 13 I CA -0.486 60.898 61.300 0.141 0.000 1.340 13 I CB 1.485 39.525 38.000 0.067 0.000 1.422 13 I HN 0.073 8.245 8.210 -0.064 0.000 0.528 14 c N 7.934 126.734 118.600 0.332 0.000 2.551 14 c HA -0.043 4.801 4.570 0.457 0.000 0.378 14 c C 0.578 174.764 174.090 0.160 0.000 1.101 14 c CA 0.606 57.085 56.329 0.250 0.000 1.360 14 c CB -2.610 39.897 42.510 -0.004 0.000 1.895 14 c HN 0.625 8.878 8.230 0.208 0.102 0.540 15 I N 6.456 127.150 120.570 0.208 0.000 2.585 15 I HA 0.026 4.245 4.170 0.082 0.000 0.254 15 I C 0.023 176.192 176.117 0.087 0.000 1.129 15 I CA 1.012 62.380 61.300 0.114 0.000 1.455 15 I CB -0.105 37.950 38.000 0.092 0.000 1.111 15 I HN -0.060 8.359 8.210 0.348 0.000 0.433 16 T N -4.503 110.116 114.554 0.109 0.000 2.894 16 T HA 0.267 4.641 4.350 0.040 0.000 0.309 16 T C -0.607 174.111 174.700 0.030 0.000 1.208 16 T CA -1.605 60.532 62.100 0.062 0.000 1.016 16 T CB 3.451 72.356 68.868 0.061 0.000 1.192 16 T HN -0.809 7.543 8.240 0.187 0.000 0.491 17 K N 1.995 122.397 120.400 0.003 0.000 2.057 17 K HA 0.051 4.326 4.320 -0.074 0.000 0.206 17 K C -0.447 176.140 176.600 -0.020 0.000 1.050 17 K CA 4.208 60.479 56.287 -0.027 0.000 0.935 17 K CB -1.630 30.866 32.500 -0.006 0.000 0.715 17 K HN 0.421 8.678 8.250 0.012 0.000 0.439 18 P HA -0.040 4.388 4.420 0.014 0.000 0.217 18 P C -0.982 176.343 177.300 0.042 0.000 1.162 18 P CA 4.116 67.229 63.100 0.023 0.000 0.901 18 P CB -2.114 29.605 31.700 0.031 0.000 0.793 19 P HA -0.085 4.422 4.420 0.145 0.000 0.217 19 P C 1.416 178.830 177.300 0.190 0.000 1.151 19 P CA 2.445 65.663 63.100 0.197 0.000 0.828 19 P CB -0.474 31.424 31.700 0.331 0.000 0.788 20 c N -2.046 116.524 118.600 -0.050 0.000 2.425 20 c HA -0.314 3.823 4.570 -0.720 0.000 0.277 20 c C 1.870 175.826 174.090 -0.223 0.000 1.280 20 c CA 2.160 58.220 56.329 -0.447 0.000 1.744 20 c CB -1.712 40.415 42.510 -0.638 0.000 1.989 20 c HN -0.602 7.609 8.230 -0.031 0.000 0.491 21 R N 0.936 121.370 120.500 -0.110 0.000 2.103 21 R HA -0.402 3.892 4.340 -0.077 0.000 0.234 21 R C 2.378 178.658 176.300 -0.034 0.000 1.132 21 R CA 3.021 59.084 56.100 -0.061 0.000 0.925 21 R CB -0.470 29.819 30.300 -0.019 0.000 0.842 21 R HN 0.461 8.482 8.270 -0.082 0.200 0.430 22 K N -2.587 117.814 120.400 0.002 0.000 2.209 22 K HA -0.214 4.119 4.320 0.023 0.000 0.204 22 K C 2.239 178.857 176.600 0.030 0.000 1.048 22 K CA 2.788 59.090 56.287 0.024 0.000 0.940 22 K CB -0.635 31.889 32.500 0.039 0.000 0.729 22 K HN -0.681 7.577 8.250 0.012 0.000 0.451 23 A N 0.339 123.175 122.820 0.026 0.000 1.933 23 A HA -0.142 4.222 4.320 0.073 0.000 0.218 23 A C 2.006 179.572 177.584 -0.029 0.000 1.175 23 A CA 2.967 55.025 52.037 0.035 0.000 0.628 23 A CB -0.816 18.240 19.000 0.094 0.000 0.814 23 A HN -0.377 7.655 8.150 0.016 0.128 0.444 24 c N -2.510 116.022 118.600 -0.112 0.000 2.450 24 c HA -0.275 4.124 4.570 -0.285 0.000 0.279 24 c C 1.775 175.927 174.090 0.103 0.000 1.335 24 c CA 3.549 59.799 56.329 -0.132 0.000 1.749 24 c CB -1.726 40.651 42.510 -0.222 0.000 1.963 24 c HN -0.423 7.635 8.230 -0.127 0.097 0.501 25 I N -0.496 120.111 120.570 0.061 0.000 2.252 25 I HA -0.390 3.835 4.170 0.093 0.000 0.245 25 I C 1.724 177.893 176.117 0.087 0.000 1.102 25 I CA 3.701 65.047 61.300 0.077 0.000 1.385 25 I CB -0.220 37.808 38.000 0.046 0.000 1.064 25 I HN -0.465 7.647 8.210 0.019 0.110 0.414 26 S N -1.829 113.919 115.700 0.079 0.000 2.383 26 S HA -0.209 4.297 4.470 0.061 0.000 0.227 26 S C 0.882 175.545 174.600 0.104 0.000 1.026 26 S CA 2.190 60.436 58.200 0.076 0.000 0.981 26 S CB 0.255 63.494 63.200 0.064 0.000 0.818 26 S HN -0.206 8.144 8.310 0.066 0.000 0.472 27 E N 2.090 122.392 120.200 0.170 0.000 2.869 27 E HA 0.072 4.517 4.350 0.159 0.000 0.258 27 E C -0.301 176.430 176.600 0.217 0.000 1.354 27 E CA -0.688 55.861 56.400 0.248 0.000 1.065 27 E CB 1.391 31.366 29.700 0.457 0.000 1.215 27 E HN -0.818 7.550 8.360 0.167 0.092 0.659 28 K N 1.146 121.581 120.400 0.057 0.000 2.518 28 K HA 0.047 4.340 4.320 -0.045 0.000 0.244 28 K C -1.174 175.174 176.600 -0.421 0.000 1.232 28 K CA 0.536 56.727 56.287 -0.160 0.000 1.189 28 K CB -1.774 30.587 32.500 -0.231 0.000 1.737 28 K HN 0.362 8.633 8.250 0.036 0.000 0.333 29 F N -0.663 119.282 119.950 -0.008 0.000 3.430 29 F HA 0.076 4.596 4.527 -0.011 0.000 0.299 29 F C -0.310 175.486 175.800 -0.007 0.000 1.472 29 F CA -1.039 56.954 58.000 -0.012 0.000 1.004 29 F CB 2.515 41.500 39.000 -0.025 0.000 1.708 29 F HN -0.404 7.984 8.300 0.231 0.050 0.435 30 T N -0.923 113.778 114.554 0.245 0.000 3.739 30 T HA 0.045 4.456 4.350 0.101 0.000 0.306 30 T C -1.506 173.246 174.700 0.087 0.000 0.912 30 T CA 0.568 62.741 62.100 0.122 0.000 1.117 30 T CB 1.818 70.738 68.868 0.086 0.000 1.129 30 T HN 0.250 8.685 8.240 0.325 0.000 0.514 31 D N -0.580 119.872 120.400 0.088 0.000 2.497 31 D HA 0.263 4.924 4.640 0.036 0.000 0.243 31 D C -1.803 174.474 176.300 -0.037 0.000 1.039 31 D CA -1.631 52.400 54.000 0.052 0.000 1.052 31 D CB 3.523 44.385 40.800 0.103 0.000 1.344 31 D HN -0.612 7.834 8.370 0.127 0.000 0.553 32 G N -3.225 105.543 108.800 -0.054 0.000 2.667 32 G HA2 0.389 4.289 3.960 -0.481 0.000 0.294 32 G HA3 0.389 4.151 3.960 -0.331 0.000 0.294 32 G C -2.649 172.152 174.900 -0.166 0.000 1.467 32 G CA 0.262 45.196 45.100 -0.277 0.000 0.852 32 G HN 0.126 8.443 8.290 0.044 0.000 0.521 33 H N -3.057 115.900 119.070 -0.188 0.000 2.863 33 H HA 0.280 4.741 4.556 -0.159 0.000 0.274 33 H C -2.746 172.482 175.328 -0.167 0.000 1.457 33 H CA -1.123 54.832 56.048 -0.154 0.000 1.151 33 H CB 1.192 30.897 29.762 -0.095 0.000 1.844 33 H HN 0.346 8.049 8.280 -0.782 0.108 0.562 34 c N -0.225 118.393 118.600 0.030 0.000 2.415 34 c HA 0.399 5.085 4.570 -0.113 -0.184 0.369 34 c C 0.779 174.902 174.090 0.055 0.000 1.279 34 c CA -0.374 55.941 56.329 -0.022 0.000 1.886 34 c CB -1.109 41.400 42.510 -0.002 0.000 2.468 34 c HN 0.271 8.565 8.230 0.106 0.000 0.553 35 S N 3.322 119.017 115.700 -0.008 0.000 2.516 35 S HA -0.046 4.478 4.470 0.089 0.000 0.282 35 S C 1.457 176.078 174.600 0.035 0.000 1.286 35 S CA 0.349 58.566 58.200 0.027 0.000 1.066 35 S CB 0.784 63.973 63.200 -0.019 0.000 0.884 35 S HN 0.331 8.601 8.310 -0.067 0.000 0.491 36 K N 7.177 127.605 120.400 0.047 0.000 3.322 36 K HA -0.030 4.304 4.320 0.024 0.000 0.291 36 K C -1.543 175.068 176.600 0.019 0.000 1.131 36 K CA 1.379 57.682 56.287 0.028 0.000 1.185 36 K CB -1.929 30.584 32.500 0.022 0.000 1.338 36 K HN 0.605 8.897 8.250 0.069 0.000 0.380 37 I N -2.435 118.145 120.570 0.016 0.000 4.547 37 I HA -0.002 4.175 4.170 0.012 0.000 0.303 37 I C -0.329 175.795 176.117 0.011 0.000 1.188 37 I CA 0.814 62.122 61.300 0.012 0.000 1.320 37 I CB 2.565 40.572 38.000 0.012 0.000 1.495 37 I HN 0.242 8.348 8.210 0.016 0.114 0.462 38 L N -1.654 119.576 121.223 0.011 0.000 3.080 38 L HA 0.495 4.842 4.340 0.012 0.000 0.223 38 L C -1.134 175.744 176.870 0.014 0.000 1.949 38 L CA -0.713 54.135 54.840 0.012 0.000 2.355 38 L CB 1.951 44.017 42.059 0.012 0.000 2.276 38 L HN -0.761 7.475 8.230 0.010 0.000 0.601 39 R N -0.174 120.336 120.500 0.017 0.000 2.533 39 R HA 0.124 4.473 4.340 0.015 0.000 0.268 39 R C -1.826 174.494 176.300 0.033 0.000 1.303 39 R CA -0.273 55.841 56.100 0.023 0.000 1.429 39 R CB 0.771 31.091 30.300 0.032 0.000 1.361 39 R HN 0.128 8.409 8.270 0.018 0.000 0.745 40 R N -0.883 119.620 120.500 0.005 0.000 2.732 40 R HA 0.419 4.802 4.340 0.072 0.000 0.278 40 R C -1.399 174.828 176.300 -0.122 0.000 0.976 40 R CA -2.196 53.903 56.100 -0.001 0.000 0.963 40 R CB 3.725 34.028 30.300 0.004 0.000 1.150 40 R HN -0.272 7.993 8.270 -0.009 0.000 0.478 41 c N 4.388 122.843 118.600 -0.242 0.000 2.595 41 c HA 0.164 4.604 4.570 -0.486 -0.162 0.374 41 c C -0.336 173.504 174.090 -0.416 0.000 1.250 41 c CA 0.042 56.064 56.329 -0.511 0.000 1.595 41 c CB -1.336 40.532 42.510 -1.071 0.000 2.257 41 c HN 0.667 8.829 8.230 -0.113 0.000 0.568 42 L N 9.899 130.861 121.223 -0.434 0.000 2.282 42 L HA 0.479 4.625 4.340 -0.323 0.000 0.287 42 L C -1.618 174.874 176.870 -0.630 0.000 1.075 42 L CA -0.596 53.975 54.840 -0.447 0.000 0.839 42 L CB 1.059 42.895 42.059 -0.371 0.000 1.219 42 L HN 1.156 9.025 8.230 -0.426 0.105 0.434 43 c N 8.358 126.619 118.600 -0.565 0.000 2.459 43 c HA 0.444 4.849 4.570 -0.514 -0.144 0.374 43 c C -0.372 173.610 174.090 -0.180 0.000 1.241 43 c CA -1.365 54.595 56.329 -0.616 0.000 2.352 43 c CB 1.212 42.869 42.510 -1.422 0.000 2.490 43 c HN 0.675 8.585 8.230 -0.534 0.000 0.583 44 T N 0.089 114.683 114.554 0.067 0.000 2.779 44 T HA 1.002 5.784 4.350 0.240 -0.288 0.280 44 T C -0.498 174.434 174.700 0.387 0.000 0.987 44 T CA -1.736 60.508 62.100 0.240 0.000 0.966 44 T CB 1.400 70.360 68.868 0.153 0.000 0.933 44 T HN 0.978 9.092 8.240 -0.008 0.121 0.442 45 K N 2.249 122.814 120.400 0.275 0.000 2.207 45 K HA 0.530 4.907 4.320 0.095 0.000 0.255 45 K C -1.465 175.129 176.600 -0.011 0.000 0.941 45 K CA -3.508 52.792 56.287 0.022 0.000 0.825 45 K CB 0.666 32.903 32.500 -0.437 0.000 1.119 45 K HN 0.508 8.848 8.250 0.226 0.046 0.430 46 P HA 0.078 4.559 4.420 0.002 -0.060 0.231 46 P C -0.828 176.448 177.300 -0.039 0.000 1.756 46 P CA -0.510 62.580 63.100 -0.015 0.000 0.990 46 P CB -2.337 29.358 31.700 -0.008 0.000 1.973 47 c N 0.000 118.574 118.600 -0.044 0.000 0.000 47 c HA 0.000 4.530 4.570 -0.066 0.000 0.000 47 c CA 0.000 56.300 56.329 -0.049 0.000 0.000 47 c CB 0.000 42.481 42.510 -0.048 0.000 0.000 47 c HN 0.000 8.129 8.230 -0.034 0.081 0.000