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 1zrx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGFRKHFNKL VKKVKHTISE TAHVAKDTAV IAGSGAAVVA AT 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 4.296 4.340 -0.074 0.000 0.208 1 R C 0.000 176.240 176.300 -0.100 0.000 0.893 1 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 1 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 2 G N -0.513 108.267 108.800 -0.034 0.000 2.606 2 G HA2 0.210 4.242 3.960 0.120 0.000 0.252 2 G HA3 0.210 4.211 3.960 0.068 0.000 0.252 2 G C 0.371 175.262 174.900 -0.016 0.000 1.206 2 G CA -0.872 44.252 45.100 0.040 0.000 0.861 2 G HN -0.310 7.971 8.290 -0.016 0.000 0.561 3 F N 2.592 122.491 119.950 -0.085 0.000 2.798 3 F HA -0.043 4.413 4.527 -0.118 0.000 0.324 3 F C -0.155 175.589 175.800 -0.094 0.000 1.210 3 F CA -0.248 57.653 58.000 -0.166 0.000 1.379 3 F CB -1.154 37.631 39.000 -0.359 0.000 1.368 3 F HN 0.403 9.033 8.300 0.549 0.000 0.565 4 R N -0.571 120.018 120.500 0.148 0.000 2.357 4 R HA -0.254 4.330 4.340 0.406 0.000 0.202 4 R C 0.770 177.240 176.300 0.282 0.000 1.047 4 R CA 0.611 56.878 56.100 0.279 0.000 1.034 4 R CB -1.566 28.872 30.300 0.230 0.000 0.875 4 R HN -0.039 8.166 8.270 0.073 0.109 0.473 5 K N 0.149 120.648 120.400 0.164 0.000 2.057 5 K HA -0.366 4.019 4.320 0.109 0.000 0.207 5 K C 1.894 178.631 176.600 0.228 0.000 1.049 5 K CA 2.923 59.292 56.287 0.136 0.000 0.931 5 K CB -1.030 31.507 32.500 0.061 0.000 0.714 5 K HN 0.111 8.318 8.250 0.093 0.098 0.440 6 H N -2.337 116.834 119.070 0.169 0.000 2.502 6 H HA -0.089 4.526 4.556 0.099 0.000 0.283 6 H C 1.671 177.103 175.328 0.173 0.000 1.015 6 H CA 0.979 57.113 56.048 0.144 0.000 1.298 6 H CB 0.009 29.855 29.762 0.140 0.000 1.411 6 H HN -0.645 7.793 8.280 0.263 0.000 0.556 7 F N 2.035 122.204 119.950 0.364 0.000 2.163 7 F HA -0.249 4.289 4.527 0.019 0.000 0.297 7 F C 0.941 176.789 175.800 0.081 0.000 1.094 7 F CA 1.369 59.458 58.000 0.148 0.000 1.290 7 F CB 0.386 39.494 39.000 0.181 0.000 1.017 7 F HN -0.657 7.946 8.300 0.759 0.152 0.483 8 N N -0.616 118.085 118.700 0.001 0.000 2.223 8 N HA -0.399 4.171 4.740 -0.284 0.000 0.185 8 N C 1.798 177.238 175.510 -0.117 0.000 1.016 8 N CA 3.182 56.158 53.050 -0.124 0.000 0.863 8 N CB -0.191 38.297 38.487 0.002 0.000 0.983 8 N HN 0.268 8.672 8.380 0.212 0.103 0.429 9 K N -0.323 120.057 120.400 -0.035 0.000 2.057 9 K HA -0.292 4.013 4.320 -0.024 0.000 0.207 9 K C 2.200 178.754 176.600 -0.076 0.000 1.049 9 K CA 3.145 59.416 56.287 -0.027 0.000 0.931 9 K CB -0.145 32.371 32.500 0.027 0.000 0.714 9 K HN -0.682 7.467 8.250 0.038 0.124 0.440 10 L N -2.449 118.701 121.223 -0.122 0.000 2.093 10 L HA -0.280 4.008 4.340 -0.085 0.000 0.208 10 L C 2.168 178.920 176.870 -0.196 0.000 1.085 10 L CA 2.541 57.296 54.840 -0.142 0.000 0.755 10 L CB -0.309 41.666 42.059 -0.140 0.000 0.904 10 L HN -0.641 7.415 8.230 -0.118 0.103 0.435 11 V N 0.479 120.197 119.914 -0.326 0.000 2.392 11 V HA -0.528 3.417 4.120 -0.291 0.000 0.249 11 V C 1.828 177.835 176.094 -0.145 0.000 1.059 11 V CA 4.450 66.574 62.300 -0.293 0.000 1.051 11 V CB -1.007 30.599 31.823 -0.363 0.000 0.658 11 V HN 0.033 7.880 8.190 -0.417 0.093 0.455 12 K N -2.149 118.185 120.400 -0.109 0.000 2.103 12 K HA -0.362 3.930 4.320 -0.048 0.000 0.207 12 K C 2.238 178.819 176.600 -0.032 0.000 1.048 12 K CA 2.596 58.849 56.287 -0.057 0.000 0.930 12 K CB -0.915 31.558 32.500 -0.046 0.000 0.716 12 K HN -0.064 7.988 8.250 -0.124 0.124 0.444 13 K N -0.298 120.078 120.400 -0.040 0.000 2.116 13 K HA -0.194 4.136 4.320 0.016 0.000 0.203 13 K C 1.932 178.536 176.600 0.006 0.000 1.052 13 K CA 2.639 58.923 56.287 -0.006 0.000 0.952 13 K CB -0.299 32.190 32.500 -0.018 0.000 0.729 13 K HN -0.473 7.609 8.250 -0.065 0.128 0.446 14 V N 0.090 119.978 119.914 -0.042 0.000 2.343 14 V HA -0.520 3.577 4.120 -0.040 0.000 0.247 14 V C 1.630 177.700 176.094 -0.040 0.000 1.051 14 V CA 4.556 66.826 62.300 -0.050 0.000 1.036 14 V CB -0.195 31.577 31.823 -0.085 0.000 0.654 14 V HN 0.059 8.119 8.190 -0.073 0.086 0.451 15 K N -0.713 119.668 120.400 -0.030 0.000 2.097 15 K HA -0.371 3.928 4.320 -0.035 0.000 0.206 15 K C 1.473 178.069 176.600 -0.008 0.000 1.049 15 K CA 3.219 59.495 56.287 -0.020 0.000 0.933 15 K CB -1.134 31.360 32.500 -0.011 0.000 0.717 15 K HN 0.390 8.617 8.250 -0.039 0.000 0.442 16 H N -1.078 117.949 119.070 -0.072 0.000 2.395 16 H HA -0.100 4.399 4.556 -0.094 0.000 0.299 16 H C 2.008 177.265 175.328 -0.118 0.000 1.070 16 H CA 3.551 59.545 56.048 -0.089 0.000 1.356 16 H CB -0.188 29.532 29.762 -0.071 0.000 1.401 16 H HN -0.734 7.505 8.280 0.101 0.102 0.524 17 T N 3.129 117.604 114.554 -0.131 0.000 2.720 17 T HA -0.460 3.758 4.350 -0.220 0.000 0.268 17 T C 1.761 176.339 174.700 -0.204 0.000 1.037 17 T CA 5.560 67.557 62.100 -0.172 0.000 1.144 17 T CB -0.102 68.723 68.868 -0.071 0.000 0.864 17 T HN -0.093 8.061 8.240 -0.011 0.080 0.444 18 I N 0.775 121.256 120.570 -0.149 0.000 2.179 18 I HA -0.580 3.530 4.170 -0.101 0.000 0.242 18 I C 1.647 177.658 176.117 -0.176 0.000 1.088 18 I CA 4.066 65.292 61.300 -0.123 0.000 1.357 18 I CB -0.343 37.613 38.000 -0.074 0.000 1.051 18 I HN 0.197 8.339 8.210 -0.113 0.000 0.409 19 S N -0.039 115.515 115.700 -0.243 0.000 2.349 19 S HA -0.383 3.996 4.470 -0.152 0.000 0.216 19 S C 1.758 175.937 174.600 -0.701 0.000 1.033 19 S CA 3.903 61.914 58.200 -0.316 0.000 1.021 19 S CB -0.630 62.418 63.200 -0.254 0.000 0.968 19 S HN -0.356 7.753 8.310 -0.220 0.069 0.426 20 E N 1.000 120.576 120.200 -1.039 0.000 2.169 20 E HA -0.379 2.677 4.350 -2.156 0.000 0.202 20 E C 1.994 178.298 176.600 -0.493 0.000 1.016 20 E CA 2.608 58.321 56.400 -1.146 0.000 0.817 20 E CB -0.032 29.174 29.700 -0.823 0.000 0.736 20 E HN 0.095 7.754 8.360 -1.005 0.098 0.462 21 T N -0.236 114.136 114.554 -0.304 0.000 2.770 21 T HA -0.180 4.120 4.350 -0.084 0.000 0.258 21 T C 1.108 175.787 174.700 -0.036 0.000 1.039 21 T CA 3.308 65.337 62.100 -0.120 0.000 1.143 21 T CB 0.150 68.959 68.868 -0.099 0.000 0.866 21 T HN -0.631 7.380 8.240 -0.347 0.021 0.428 22 A N -0.689 122.108 122.820 -0.038 0.000 2.220 22 A HA 0.309 4.643 4.320 0.024 0.000 0.211 22 A C 1.155 178.796 177.584 0.095 0.000 1.176 22 A CA 0.786 52.835 52.037 0.021 0.000 0.834 22 A CB 0.378 19.378 19.000 -0.000 0.000 0.868 22 A HN -0.470 7.623 8.150 -0.095 0.000 0.488 23 H N -2.353 116.690 119.070 -0.045 0.000 2.559 23 H HA -0.212 4.329 4.556 -0.026 0.000 0.273 23 H C 1.158 176.472 175.328 -0.025 0.000 1.000 23 H CA 1.901 57.929 56.048 -0.034 0.000 1.195 23 H CB 0.010 29.748 29.762 -0.040 0.000 1.368 23 H HN 0.554 8.794 8.280 0.092 0.095 0.592 24 V N -2.386 117.644 119.914 0.193 0.000 2.490 24 V HA -0.397 3.668 4.120 -0.092 0.000 0.250 24 V C 1.276 177.361 176.094 -0.015 0.000 1.061 24 V CA 2.567 64.884 62.300 0.028 0.000 1.064 24 V CB -1.343 30.519 31.823 0.065 0.000 0.670 24 V HN -0.388 7.900 8.190 0.278 0.068 0.461 25 A N -1.571 121.256 122.820 0.012 0.000 2.070 25 A HA -0.223 4.095 4.320 -0.003 0.000 0.220 25 A C 0.858 178.433 177.584 -0.016 0.000 1.159 25 A CA 2.669 54.706 52.037 -0.000 0.000 0.656 25 A CB -0.495 18.511 19.000 0.010 0.000 0.800 25 A HN -0.477 7.674 8.150 0.041 0.024 0.453 26 K N -3.204 117.177 120.400 -0.031 0.000 2.225 26 K HA 0.096 4.398 4.320 -0.029 0.000 0.204 26 K C 1.913 178.463 176.600 -0.083 0.000 1.047 26 K CA 1.794 58.054 56.287 -0.044 0.000 0.970 26 K CB 0.886 33.368 32.500 -0.030 0.000 0.939 26 K HN -0.524 7.536 8.250 -0.027 0.174 0.472 27 D N -0.462 119.841 120.400 -0.162 0.000 2.309 27 D HA -0.155 4.387 4.640 -0.163 0.000 0.212 27 D C 2.322 178.548 176.300 -0.122 0.000 0.968 27 D CA 2.687 56.565 54.000 -0.203 0.000 0.882 27 D CB 0.009 40.549 40.800 -0.434 0.000 0.918 27 D HN 0.236 8.486 8.370 -0.199 0.000 0.503 28 T N 1.020 115.521 114.554 -0.088 0.000 2.737 28 T HA -0.378 3.942 4.350 -0.050 0.000 0.269 28 T C 0.464 175.139 174.700 -0.041 0.000 1.040 28 T CA 3.802 65.871 62.100 -0.052 0.000 1.142 28 T CB -0.183 68.665 68.868 -0.032 0.000 0.861 28 T HN -0.012 8.038 8.240 -0.088 0.137 0.456 29 A N -1.347 121.449 122.820 -0.040 0.000 2.460 29 A HA 0.165 4.470 4.320 -0.025 0.000 0.258 29 A C 0.470 178.035 177.584 -0.032 0.000 1.300 29 A CA 0.339 52.358 52.037 -0.030 0.000 0.913 29 A CB -0.490 18.497 19.000 -0.023 0.000 1.031 29 A HN -0.430 7.684 8.150 -0.045 0.010 0.512 30 V N -1.979 117.909 119.914 -0.043 0.000 2.426 30 V HA -0.220 3.880 4.120 -0.033 0.000 0.242 30 V C 0.904 176.979 176.094 -0.031 0.000 1.036 30 V CA 3.613 65.888 62.300 -0.041 0.000 1.044 30 V CB 0.947 32.735 31.823 -0.059 0.000 0.688 30 V HN -0.226 7.725 8.190 -0.055 0.206 0.462 31 I N -4.937 115.613 120.570 -0.033 0.000 4.193 31 I HA -0.005 4.154 4.170 -0.019 0.000 0.287 31 I C 0.981 177.086 176.117 -0.019 0.000 1.175 31 I CA 0.904 62.190 61.300 -0.023 0.000 1.320 31 I CB 1.644 39.632 38.000 -0.021 0.000 1.523 31 I HN -0.939 7.245 8.210 -0.042 0.000 0.450 32 A N 1.628 124.434 122.820 -0.023 0.000 1.834 32 A HA -0.256 4.056 4.320 -0.013 0.000 0.216 32 A C 1.397 178.972 177.584 -0.015 0.000 1.203 32 A CA 3.482 55.509 52.037 -0.017 0.000 0.621 32 A CB -0.386 18.602 19.000 -0.019 0.000 0.841 32 A HN 0.113 8.244 8.150 -0.031 0.000 0.446 33 G N -4.844 103.946 108.800 -0.017 0.000 3.424 33 G HA2 -0.018 3.936 3.960 -0.011 0.000 0.263 33 G HA3 -0.018 3.934 3.960 -0.014 0.000 0.263 33 G C -1.144 173.748 174.900 -0.013 0.000 1.310 33 G CA 0.470 45.562 45.100 -0.014 0.000 1.089 33 G HN -0.003 8.169 8.290 -0.021 0.105 0.534 34 S N -1.147 114.545 115.700 -0.014 0.000 2.885 34 S HA 0.146 4.609 4.470 -0.010 0.000 0.238 34 S C -0.572 174.021 174.600 -0.011 0.000 0.766 34 S CA 0.014 58.207 58.200 -0.012 0.000 1.089 34 S CB 0.240 63.431 63.200 -0.015 0.000 1.396 34 S HN -0.901 7.202 8.310 -0.014 0.200 0.509 35 G N -0.018 108.776 108.800 -0.009 0.000 4.399 35 G HA2 -0.051 3.905 3.960 -0.007 0.000 0.159 35 G HA3 -0.051 3.904 3.960 -0.008 0.000 0.159 35 G C -1.165 173.731 174.900 -0.006 0.000 1.458 35 G CA 1.296 46.392 45.100 -0.008 0.000 0.942 35 G HN -0.694 7.590 8.290 -0.009 0.000 0.306 36 A N 3.175 125.990 122.820 -0.007 0.000 1.933 36 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 36 A C 1.659 179.240 177.584 -0.005 0.000 1.175 36 A CA 3.207 55.241 52.037 -0.005 0.000 0.628 36 A CB -0.294 18.703 19.000 -0.006 0.000 0.814 36 A HN 0.430 8.575 8.150 -0.009 0.000 0.444 37 A N -2.191 120.625 122.820 -0.006 0.000 1.968 37 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 37 A C 2.154 179.735 177.584 -0.004 0.000 1.169 37 A CA 2.720 54.754 52.037 -0.005 0.000 0.638 37 A CB -0.782 18.215 19.000 -0.006 0.000 0.812 37 A HN -0.005 8.129 8.150 -0.007 0.011 0.446 38 V N -1.449 118.463 119.914 -0.005 0.000 2.283 38 V HA -0.438 3.679 4.120 -0.004 0.000 0.243 38 V C 1.619 177.711 176.094 -0.003 0.000 1.039 38 V CA 3.769 66.067 62.300 -0.004 0.000 1.016 38 V CB -0.037 31.784 31.823 -0.005 0.000 0.650 38 V HN -0.515 7.557 8.190 -0.006 0.115 0.449 39 V N -3.249 116.663 119.914 -0.003 0.000 2.392 39 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 39 V C 0.888 176.980 176.094 -0.002 0.000 1.059 39 V CA 2.779 65.077 62.300 -0.003 0.000 1.051 39 V CB -0.645 31.176 31.823 -0.002 0.000 0.658 39 V HN 0.032 8.220 8.190 -0.004 0.000 0.455 40 A N -2.325 120.494 122.820 -0.002 0.000 2.067 40 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 40 A C 0.640 178.222 177.584 -0.002 0.000 1.156 40 A CA 1.836 53.871 52.037 -0.002 0.000 0.683 40 A CB -0.398 18.601 19.000 -0.002 0.000 0.808 40 A HN -0.499 7.632 8.150 -0.003 0.017 0.455 41 A N -2.060 120.759 122.820 -0.002 0.000 1.844 41 A HA 0.030 4.349 4.320 -0.002 0.000 0.212 41 A C 0.182 177.765 177.584 -0.002 0.000 1.221 41 A CA 1.727 53.763 52.037 -0.002 0.000 0.607 41 A CB 0.891 19.890 19.000 -0.003 0.000 0.878 41 A HN -0.607 7.373 8.150 -0.003 0.169 0.451 42 T N 0.000 114.553 114.554 -0.002 0.000 3.816 42 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 42 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 42 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 42 T HN 0.000 8.239 8.240 -0.002 0.000 0.658