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 1tmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAIKKKMQM LKLDNYHLEN EVARLKKLVG ER 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 2.041 122.440 120.400 -0.002 0.000 2.158 2 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 2 D C 1.117 177.415 176.300 -0.003 0.000 0.995 2 D CA 3.095 57.094 54.000 -0.002 0.000 0.846 2 D CB -0.891 39.907 40.800 -0.002 0.000 0.941 2 D HN 0.298 8.667 8.370 -0.002 0.000 0.456 3 A N -2.955 119.863 122.820 -0.004 0.000 2.195 3 A HA 0.064 4.380 4.320 -0.007 0.000 0.210 3 A C 1.060 178.640 177.584 -0.007 0.000 1.165 3 A CA 1.608 53.641 52.037 -0.006 0.000 0.806 3 A CB -0.440 18.556 19.000 -0.006 0.000 0.847 3 A HN 0.228 8.362 8.150 -0.004 0.014 0.482 4 I N -0.202 120.365 120.570 -0.005 0.000 2.277 4 I HA -0.505 3.661 4.170 -0.007 0.000 0.243 4 I C 1.397 177.511 176.117 -0.005 0.000 1.094 4 I CA 3.289 64.585 61.300 -0.005 0.000 1.393 4 I CB -0.029 37.969 38.000 -0.003 0.000 1.078 4 I HN -0.106 7.887 8.210 -0.004 0.214 0.417 5 K N -1.431 118.967 120.400 -0.003 0.000 2.160 5 K HA -0.334 3.987 4.320 0.001 0.000 0.206 5 K C 2.218 178.816 176.600 -0.003 0.000 1.047 5 K CA 3.189 59.475 56.287 -0.001 0.000 0.930 5 K CB -0.687 31.814 32.500 0.001 0.000 0.720 5 K HN 0.485 8.734 8.250 -0.002 0.000 0.450 6 K N -2.867 117.529 120.400 -0.006 0.000 2.211 6 K HA -0.035 4.279 4.320 -0.009 0.000 0.201 6 K C 1.717 178.306 176.600 -0.018 0.000 1.052 6 K CA 1.811 58.092 56.287 -0.011 0.000 0.973 6 K CB -0.033 32.461 32.500 -0.010 0.000 0.766 6 K HN -0.499 7.733 8.250 -0.006 0.014 0.466 7 K N 1.410 121.801 120.400 -0.016 0.000 2.020 7 K HA -0.290 4.016 4.320 -0.022 0.000 0.212 7 K C 2.494 179.078 176.600 -0.027 0.000 1.050 7 K CA 2.669 58.944 56.287 -0.020 0.000 0.929 7 K CB -0.562 31.929 32.500 -0.015 0.000 0.714 7 K HN -0.210 7.825 8.250 -0.012 0.208 0.443 8 M N -3.451 116.136 119.600 -0.021 0.000 2.296 8 M HA -0.187 4.274 4.480 -0.031 0.000 0.265 8 M C 2.249 178.524 176.300 -0.042 0.000 1.064 8 M CA 3.368 58.653 55.300 -0.026 0.000 1.109 8 M CB -0.700 31.894 32.600 -0.009 0.000 1.396 8 M HN -0.252 8.029 8.290 -0.014 0.000 0.430 9 Q N -1.238 118.542 119.800 -0.033 0.000 2.230 9 Q HA -0.240 4.079 4.340 -0.035 0.000 0.202 9 Q C 2.386 178.344 176.000 -0.071 0.000 0.963 9 Q CA 2.875 58.655 55.803 -0.038 0.000 0.866 9 Q CB -0.116 28.613 28.738 -0.015 0.000 0.931 9 Q HN -0.259 7.844 8.270 -0.023 0.153 0.452 10 M N -1.338 118.223 119.600 -0.065 0.000 2.357 10 M HA -0.169 4.265 4.480 -0.076 0.000 0.266 10 M C 1.967 178.209 176.300 -0.097 0.000 1.095 10 M CA 2.916 58.172 55.300 -0.073 0.000 1.156 10 M CB 0.189 32.759 32.600 -0.050 0.000 1.365 10 M HN 0.129 8.237 8.290 -0.049 0.153 0.447 11 L N -1.894 119.275 121.223 -0.091 0.000 2.240 11 L HA -0.254 4.039 4.340 -0.078 0.000 0.211 11 L C 1.817 178.581 176.870 -0.177 0.000 1.106 11 L CA 2.678 57.461 54.840 -0.096 0.000 0.793 11 L CB -0.737 41.287 42.059 -0.059 0.000 0.927 11 L HN 0.277 8.464 8.230 -0.072 0.000 0.446 12 K N -0.859 119.397 120.400 -0.240 0.000 2.167 12 K HA -0.183 3.886 4.320 -0.418 0.000 0.203 12 K C 1.767 177.761 176.600 -1.010 0.000 1.052 12 K CA 2.448 58.447 56.287 -0.481 0.000 0.956 12 K CB -0.974 31.381 32.500 -0.242 0.000 0.735 12 K HN 0.047 8.073 8.250 -0.168 0.123 0.451 13 L N -0.392 120.514 121.223 -0.528 0.000 2.109 13 L HA -0.189 3.841 4.340 -0.517 0.000 0.207 13 L C 1.537 178.263 176.870 -0.240 0.000 1.086 13 L CA 2.792 57.400 54.840 -0.387 0.000 0.760 13 L CB -0.309 41.663 42.059 -0.144 0.000 0.910 13 L HN -0.612 7.342 8.230 -0.306 0.092 0.437 14 D N -1.361 118.946 120.400 -0.155 0.000 2.183 14 D HA -0.248 4.489 4.640 0.161 0.000 0.203 14 D C 1.970 178.301 176.300 0.053 0.000 0.969 14 D CA 3.488 57.517 54.000 0.048 0.000 0.842 14 D CB 0.030 40.852 40.800 0.037 0.000 0.957 14 D HN -0.270 7.991 8.370 -0.181 0.000 0.484 15 N N 0.113 118.729 118.700 -0.140 0.000 2.084 15 N HA -0.305 4.424 4.740 -0.019 0.000 0.190 15 N C 1.840 177.393 175.510 0.073 0.000 1.030 15 N CA 3.648 56.654 53.050 -0.072 0.000 0.849 15 N CB 0.105 38.523 38.487 -0.115 0.000 1.012 15 N HN -0.492 7.615 8.380 -0.279 0.106 0.423 16 Y N -2.603 117.725 120.300 0.047 0.000 2.224 16 Y HA -0.256 4.303 4.550 0.015 0.000 0.289 16 Y C 2.789 178.718 175.900 0.047 0.000 1.146 16 Y CA 1.149 59.271 58.100 0.037 0.000 1.182 16 Y CB -1.401 37.083 38.460 0.041 0.000 0.983 16 Y HN -0.425 7.497 8.280 -0.596 0.000 0.524 17 H N 0.213 119.346 119.070 0.105 0.000 2.428 17 H HA -0.238 4.362 4.556 0.074 0.000 0.296 17 H C 1.988 177.341 175.328 0.041 0.000 1.062 17 H CA 3.364 59.447 56.048 0.058 0.000 1.350 17 H CB 0.065 29.839 29.762 0.020 0.000 1.403 17 H HN -0.438 7.887 8.280 0.228 0.092 0.533 18 L N -0.473 120.532 121.223 -0.365 0.000 2.068 18 L HA -0.343 3.622 4.340 -0.625 0.000 0.204 18 L C 2.174 178.949 176.870 -0.158 0.000 1.076 18 L CA 2.853 57.474 54.840 -0.365 0.000 0.753 18 L CB -0.153 41.801 42.059 -0.174 0.000 0.910 18 L HN 0.390 8.351 8.230 -0.084 0.219 0.439 19 E N -0.527 119.647 120.200 -0.043 0.000 2.110 19 E HA -0.341 4.000 4.350 -0.015 0.000 0.193 19 E C 2.707 179.301 176.600 -0.010 0.000 0.988 19 E CA 3.096 59.496 56.400 -0.001 0.000 0.804 19 E CB -0.522 29.213 29.700 0.059 0.000 0.745 19 E HN 0.794 9.034 8.360 0.004 0.123 0.458 20 N N -1.776 116.922 118.700 -0.004 0.000 2.309 20 N HA -0.236 4.510 4.740 0.009 0.000 0.182 20 N C 1.185 176.679 175.510 -0.026 0.000 1.018 20 N CA 2.789 55.840 53.050 0.002 0.000 0.876 20 N CB 0.064 38.573 38.487 0.038 0.000 0.972 20 N HN -0.005 8.261 8.380 0.011 0.120 0.434 21 E N -1.856 118.297 120.200 -0.079 0.000 2.140 21 E HA -0.050 4.275 4.350 -0.043 0.000 0.191 21 E C 1.823 178.390 176.600 -0.055 0.000 0.973 21 E CA 2.395 58.748 56.400 -0.077 0.000 0.829 21 E CB 0.234 29.848 29.700 -0.143 0.000 0.781 21 E HN -0.834 7.301 8.360 -0.129 0.147 0.466 22 V N 0.937 120.816 119.914 -0.059 0.000 2.719 22 V HA -0.348 3.751 4.120 -0.035 0.000 0.252 22 V C 1.513 177.594 176.094 -0.022 0.000 1.065 22 V CA 3.657 65.935 62.300 -0.037 0.000 1.086 22 V CB -0.347 31.454 31.823 -0.036 0.000 0.700 22 V HN 0.412 8.364 8.190 -0.076 0.193 0.467 23 A N 0.088 122.897 122.820 -0.018 0.000 1.969 23 A HA -0.321 3.994 4.320 -0.008 0.000 0.218 23 A C 1.557 179.136 177.584 -0.009 0.000 1.169 23 A CA 3.289 55.319 52.037 -0.010 0.000 0.635 23 A CB -0.639 18.357 19.000 -0.006 0.000 0.810 23 A HN 0.612 8.618 8.150 -0.023 0.130 0.445 24 R N -3.011 117.482 120.500 -0.011 0.000 2.080 24 R HA -0.183 4.154 4.340 -0.005 0.000 0.222 24 R C 1.675 177.970 176.300 -0.008 0.000 1.107 24 R CA 2.199 58.295 56.100 -0.007 0.000 0.980 24 R CB -0.170 30.126 30.300 -0.006 0.000 0.879 24 R HN -0.583 7.558 8.270 -0.015 0.120 0.439 25 L N -1.823 119.393 121.223 -0.012 0.000 2.056 25 L HA -0.214 4.122 4.340 -0.008 0.000 0.207 25 L C 2.063 178.928 176.870 -0.008 0.000 1.078 25 L CA 2.627 57.461 54.840 -0.010 0.000 0.749 25 L CB -0.155 41.895 42.059 -0.014 0.000 0.901 25 L HN -0.314 7.906 8.230 -0.016 0.000 0.433 26 K N -1.576 118.818 120.400 -0.009 0.000 2.147 26 K HA -0.356 4.017 4.320 -0.007 -0.057 0.205 26 K C 0.684 177.281 176.600 -0.005 0.000 1.049 26 K CA 3.108 59.391 56.287 -0.007 0.000 0.936 26 K CB -0.319 32.176 32.500 -0.007 0.000 0.722 26 K HN 0.434 8.548 8.250 -0.012 0.130 0.446 27 K N -4.087 116.310 120.400 -0.005 0.000 2.442 27 K HA -0.199 4.118 4.320 -0.004 0.000 0.198 27 K C 1.235 177.833 176.600 -0.003 0.000 1.042 27 K CA 1.909 58.193 56.287 -0.004 0.000 0.958 27 K CB 0.119 32.617 32.500 -0.004 0.000 0.766 27 K HN -0.571 7.549 8.250 -0.006 0.126 0.474 28 L N -2.882 118.339 121.223 -0.004 0.000 2.577 28 L HA -0.049 4.290 4.340 -0.002 0.000 0.225 28 L C 0.459 177.327 176.870 -0.003 0.000 1.053 28 L CA 2.162 57.000 54.840 -0.003 0.000 0.866 28 L CB 1.356 43.414 42.059 -0.003 0.000 1.132 28 L HN -0.223 7.785 8.230 -0.005 0.219 0.486 29 V N -1.125 118.787 119.914 -0.004 0.000 2.735 29 V HA 0.026 4.144 4.120 -0.003 0.000 0.234 29 V C 1.549 177.641 176.094 -0.003 0.000 1.121 29 V CA 1.443 63.741 62.300 -0.003 0.000 1.160 29 V CB 0.689 32.510 31.823 -0.004 0.000 0.908 29 V HN 0.100 8.096 8.190 -0.004 0.191 0.495 30 G N -0.500 108.298 108.800 -0.004 0.000 2.807 30 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.207 30 G HA3 -0.284 3.638 3.960 -0.004 0.035 0.207 30 G C -0.469 174.429 174.900 -0.003 0.000 1.151 30 G CA 0.447 45.544 45.100 -0.004 0.000 0.800 30 G HN -0.032 8.201 8.290 -0.005 0.055 0.523 31 E N -2.049 118.149 120.200 -0.003 0.000 2.868 31 E HA -0.324 4.024 4.350 -0.003 0.000 0.246 31 E C -0.108 176.491 176.600 -0.002 0.000 0.962 31 E CA -0.652 55.747 56.400 -0.003 0.000 0.955 31 E CB -0.188 29.511 29.700 -0.002 0.000 0.903 31 E HN -0.800 7.480 8.360 -0.003 0.078 0.524 32 R N 0.000 120.499 120.500 -0.002 0.000 0.000 32 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 32 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 32 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 32 R HN 0.000 8.268 8.270 -0.003 0.000 0.000