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 2vn5_1_B DATA FIRST_RESID 3 DATA SEQUENCE IVYGDYNNDG NVDALDFAGL KKYIMAXXXA YVKNLDVNLD NEVNSTDLAI DATA SEQUENCE LKKYLLGMV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.943 176.117 -0.290 0.000 1.063 3 I CA 0.000 61.157 61.300 -0.238 0.000 1.566 3 I CB 0.000 37.916 38.000 -0.140 0.000 1.214 4 V N 1.991 121.736 119.914 -0.281 0.000 2.350 4 V HA 0.555 4.675 4.120 0.000 0.000 0.285 4 V C -0.719 175.237 176.094 -0.230 0.000 1.014 4 V CA -0.246 61.936 62.300 -0.197 0.000 0.831 4 V CB 1.074 32.845 31.823 -0.087 0.000 1.000 4 V HN 0.243 nan 8.190 nan 0.000 0.433 5 Y N 5.541 125.793 120.300 -0.081 0.000 2.526 5 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 5 Y C 1.659 177.487 175.900 -0.120 0.000 1.156 5 Y CA 1.610 59.649 58.100 -0.101 0.000 1.419 5 Y CB 1.098 39.491 38.460 -0.112 0.000 1.250 5 Y HN 1.061 nan 8.280 nan 0.000 0.540 6 G N 2.366 111.202 108.800 0.060 0.000 2.217 6 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 6 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 6 G C 0.270 175.200 174.900 0.051 0.000 0.990 6 G CA 0.090 45.211 45.100 0.034 0.000 0.627 6 G HN 0.626 nan 8.290 nan 0.000 0.522 7 D N 0.161 120.566 120.400 0.009 0.000 2.688 7 D HA 0.320 4.960 4.640 0.000 0.000 0.228 7 D C 1.279 177.596 176.300 0.028 0.000 1.116 7 D CA -0.626 53.388 54.000 0.024 0.000 1.023 7 D CB -0.705 40.086 40.800 -0.015 0.000 1.100 7 D HN 0.445 nan 8.370 nan 0.000 0.487 8 Y N 2.910 123.181 120.300 -0.049 0.000 2.030 8 Y HA -0.393 4.157 4.550 0.000 0.000 0.272 8 Y C 1.327 177.192 175.900 -0.058 0.000 1.185 8 Y CA 2.474 60.533 58.100 -0.068 0.000 1.120 8 Y CB -0.099 38.334 38.460 -0.044 0.000 0.955 8 Y HN 0.302 nan 8.280 nan 0.000 0.495 9 N N -0.718 118.092 118.700 0.183 0.000 2.268 9 N HA 0.002 4.742 4.740 0.000 0.000 0.204 9 N C -0.672 174.835 175.510 -0.004 0.000 1.124 9 N CA 0.642 53.738 53.050 0.078 0.000 0.838 9 N CB -0.639 37.992 38.487 0.240 0.000 0.994 9 N HN 0.389 nan 8.380 nan 0.000 0.489 10 N N 0.780 119.461 118.700 -0.032 0.000 2.735 10 N HA -0.171 4.569 4.740 0.000 0.000 0.248 10 N C -0.626 174.875 175.510 -0.016 0.000 1.083 10 N CA 1.324 54.347 53.050 -0.045 0.000 0.703 10 N CB -1.192 37.249 38.487 -0.076 0.000 1.005 10 N HN 0.765 nan 8.380 nan 0.000 0.550 11 D N -1.431 118.975 120.400 0.010 0.000 2.369 11 D HA 0.244 4.884 4.640 0.000 0.000 0.211 11 D C 1.294 177.602 176.300 0.014 0.000 1.077 11 D CA 0.704 54.713 54.000 0.015 0.000 0.842 11 D CB -0.133 40.685 40.800 0.031 0.000 0.947 11 D HN 0.429 nan 8.370 nan 0.000 0.509 12 G N 0.164 108.970 108.800 0.011 0.000 2.132 12 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 12 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 12 G C -0.303 174.612 174.900 0.026 0.000 0.989 12 G CA -0.176 44.930 45.100 0.011 0.000 0.676 12 G HN 0.432 nan 8.290 nan 0.000 0.522 13 N N -0.993 117.729 118.700 0.037 0.000 2.242 13 N HA 0.594 5.334 4.740 0.000 0.000 0.292 13 N C -0.855 174.697 175.510 0.071 0.000 1.125 13 N CA -0.408 52.674 53.050 0.054 0.000 0.783 13 N CB 2.375 40.892 38.487 0.050 0.000 1.558 13 N HN 0.114 nan 8.380 nan 0.000 0.472 14 V N 2.044 122.018 119.914 0.100 0.000 2.326 14 V HA 0.402 4.522 4.120 0.000 0.000 0.281 14 V C -0.640 175.541 176.094 0.145 0.000 1.015 14 V CA -0.500 61.877 62.300 0.128 0.000 0.823 14 V CB 0.747 32.651 31.823 0.135 0.000 1.009 14 V HN 0.855 nan 8.190 nan 0.000 0.436 15 D N 3.867 124.337 120.400 0.118 0.000 2.812 15 D HA 0.549 5.189 4.640 0.000 0.000 0.318 15 D C 1.006 177.362 176.300 0.094 0.000 1.234 15 D CA 0.000 54.052 54.000 0.087 0.000 0.989 15 D CB 1.285 42.121 40.800 0.060 0.000 1.442 15 D HN 0.325 nan 8.370 nan 0.000 0.537 16 A N -0.445 122.416 122.820 0.068 0.000 1.978 16 A HA -0.089 4.231 4.320 0.000 0.000 0.220 16 A C 2.183 179.837 177.584 0.117 0.000 1.170 16 A CA 1.532 53.634 52.037 0.109 0.000 0.636 16 A CB -1.182 17.862 19.000 0.073 0.000 0.810 16 A HN 0.532 nan 8.150 nan 0.000 0.448 17 L N -0.343 120.921 121.223 0.068 0.000 2.079 17 L HA -0.234 4.106 4.340 0.000 0.000 0.210 17 L C 2.040 178.892 176.870 -0.030 0.000 1.081 17 L CA 1.665 56.521 54.840 0.027 0.000 0.752 17 L CB -0.820 41.265 42.059 0.043 0.000 0.896 17 L HN 0.400 nan 8.230 nan 0.000 0.433 18 D N -0.287 120.137 120.400 0.040 0.000 2.117 18 D HA -0.190 4.450 4.640 0.000 0.000 0.198 18 D C 2.012 178.305 176.300 -0.012 0.000 0.982 18 D CA 1.117 55.133 54.000 0.025 0.000 0.828 18 D CB -0.192 40.696 40.800 0.146 0.000 0.967 18 D HN 0.209 nan 8.370 nan 0.000 0.464 19 F N 2.357 122.267 119.950 -0.067 0.000 2.095 19 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 19 F C 2.379 178.115 175.800 -0.107 0.000 1.104 19 F CA 1.431 59.398 58.000 -0.054 0.000 1.232 19 F CB -0.455 38.536 39.000 -0.015 0.000 0.987 19 F HN -0.083 nan 8.300 nan 0.000 0.475 20 A N 0.003 122.753 122.820 -0.117 0.000 1.902 20 A HA -0.052 4.268 4.320 0.000 0.000 0.217 20 A C 2.514 179.891 177.584 -0.345 0.000 1.181 20 A CA 1.721 53.624 52.037 -0.223 0.000 0.623 20 A CB -1.766 17.170 19.000 -0.107 0.000 0.818 20 A HN 0.507 nan 8.150 nan 0.000 0.443 21 G N -0.349 108.114 108.800 -0.561 0.000 2.402 21 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 21 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 21 G C 1.474 175.978 174.900 -0.660 0.000 1.162 21 G CA 1.149 45.593 45.100 -1.092 0.000 0.777 21 G HN 0.449 nan 8.290 nan 0.000 0.539 22 L N 0.965 121.930 121.223 -0.431 0.000 2.017 22 L HA 0.045 4.385 4.340 0.000 0.000 0.208 22 L C 2.672 179.485 176.870 -0.094 0.000 1.073 22 L CA 2.456 57.234 54.840 -0.104 0.000 0.745 22 L CB -0.695 41.324 42.059 -0.067 0.000 0.894 22 L HN 0.225 nan 8.230 nan 0.000 0.432 23 K N 0.155 120.393 120.400 -0.270 0.000 2.020 23 K HA -0.234 4.086 4.320 0.000 0.000 0.212 23 K C 2.080 178.612 176.600 -0.114 0.000 1.050 23 K CA 2.033 58.175 56.287 -0.241 0.000 0.929 23 K CB -0.265 32.018 32.500 -0.362 0.000 0.714 23 K HN 0.330 nan 8.250 nan 0.000 0.443 24 K N -1.067 119.269 120.400 -0.107 0.000 2.063 24 K HA -0.204 4.116 4.320 0.000 0.000 0.208 24 K C 2.218 178.827 176.600 0.016 0.000 1.048 24 K CA 1.769 58.030 56.287 -0.043 0.000 0.928 24 K CB -0.424 32.053 32.500 -0.039 0.000 0.713 24 K HN 0.227 nan 8.250 nan 0.000 0.442 25 Y N 1.401 121.685 120.300 -0.027 0.000 2.114 25 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 25 Y C 1.849 177.751 175.900 0.004 0.000 1.143 25 Y CA 1.504 59.622 58.100 0.031 0.000 1.135 25 Y CB -0.112 38.405 38.460 0.096 0.000 0.980 25 Y HN -0.062 nan 8.280 nan 0.000 0.499 26 I N -0.259 120.360 120.570 0.081 0.000 2.493 26 I HA -0.324 3.846 4.170 0.000 0.000 0.254 26 I C 2.086 178.164 176.117 -0.065 0.000 1.160 26 I CA 1.311 62.616 61.300 0.008 0.000 1.445 26 I CB -0.269 37.762 38.000 0.051 0.000 1.086 26 I HN 0.328 nan 8.210 nan 0.000 0.433 27 M N 0.150 119.709 119.600 -0.069 0.000 2.492 27 M HA 0.067 4.547 4.480 0.000 0.000 0.262 27 M C 1.297 177.544 176.300 -0.088 0.000 1.090 27 M CA 0.198 55.457 55.300 -0.068 0.000 1.110 27 M CB -0.153 32.413 32.600 -0.056 0.000 1.407 27 M HN 0.202 nan 8.290 nan 0.000 0.470 33 Y N 0.470 120.856 120.300 0.143 0.000 2.328 33 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 33 Y C -1.022 174.890 175.900 0.019 0.000 0.960 33 Y CA -0.593 57.560 58.100 0.088 0.000 1.134 33 Y CB 1.846 40.339 38.460 0.055 0.000 1.166 33 Y HN 0.562 nan 8.280 nan 0.000 0.464 34 V N 8.220 127.758 119.914 -0.625 0.000 2.350 34 V HA 0.200 4.320 4.120 0.000 0.000 0.285 34 V C 0.891 176.513 176.094 -0.786 0.000 1.014 34 V CA -0.858 61.101 62.300 -0.569 0.000 0.831 34 V CB 1.371 32.880 31.823 -0.522 0.000 1.000 34 V HN 0.907 nan 8.190 nan 0.000 0.433 35 K N 4.786 124.865 120.400 -0.536 0.000 2.020 35 K HA -0.215 4.105 4.320 0.000 0.000 0.212 35 K C 1.797 178.283 176.600 -0.190 0.000 1.050 35 K CA 2.386 58.500 56.287 -0.288 0.000 0.929 35 K CB 0.014 32.507 32.500 -0.011 0.000 0.714 35 K HN 0.833 nan 8.250 nan 0.000 0.443 36 N N 0.859 119.405 118.700 -0.256 0.000 2.571 36 N HA -0.120 4.620 4.740 0.000 0.000 0.189 36 N C 1.090 176.545 175.510 -0.091 0.000 1.154 36 N CA 0.843 53.736 53.050 -0.262 0.000 0.907 36 N CB -0.068 38.220 38.487 -0.331 0.000 0.977 36 N HN 0.372 nan 8.380 nan 0.000 0.449 37 L N -0.907 120.223 121.223 -0.155 0.000 2.590 37 L HA 0.177 4.517 4.340 0.000 0.000 0.227 37 L C 0.268 177.106 176.870 -0.054 0.000 1.099 37 L CA -0.017 54.757 54.840 -0.110 0.000 0.872 37 L CB -0.038 41.880 42.059 -0.233 0.000 1.088 37 L HN -0.009 nan 8.230 nan 0.000 0.479 38 D N 0.984 121.353 120.400 -0.051 0.000 2.619 38 D HA 0.063 4.703 4.640 0.000 0.000 0.224 38 D C 1.338 177.686 176.300 0.080 0.000 1.133 38 D CA -0.082 53.938 54.000 0.034 0.000 1.017 38 D CB 0.712 41.567 40.800 0.092 0.000 1.077 38 D HN 0.064 nan 8.370 nan 0.000 0.503 39 V N 0.981 120.915 119.914 0.033 0.000 3.141 39 V HA -0.054 4.066 4.120 0.000 0.000 0.265 39 V C 1.336 177.328 176.094 -0.171 0.000 1.126 39 V CA 1.201 63.452 62.300 -0.083 0.000 1.141 39 V CB -0.767 31.030 31.823 -0.043 0.000 0.743 39 V HN 0.454 nan 8.190 nan 0.000 0.492 40 N N 0.191 118.847 118.700 -0.074 0.000 2.230 40 N HA 0.089 4.829 4.740 0.000 0.000 0.202 40 N C 0.441 175.921 175.510 -0.050 0.000 1.119 40 N CA -0.245 52.763 53.050 -0.070 0.000 0.851 40 N CB -0.009 38.464 38.487 -0.023 0.000 0.990 40 N HN 0.343 nan 8.380 nan 0.000 0.497 41 L N 1.461 122.665 121.223 -0.032 0.000 3.660 41 L HA -0.207 4.133 4.340 0.000 0.000 0.440 41 L C -0.108 176.790 176.870 0.047 0.000 1.262 41 L CA 1.125 55.980 54.840 0.025 0.000 0.837 41 L CB -2.091 39.949 42.059 -0.031 0.000 1.689 41 L HN 0.489 nan 8.230 nan 0.000 0.890 42 D N -1.545 118.898 120.400 0.071 0.000 2.424 42 D HA 0.127 4.767 4.640 0.000 0.000 0.220 42 D C 0.647 176.991 176.300 0.072 0.000 1.150 42 D CA 0.177 54.211 54.000 0.057 0.000 0.831 42 D CB -0.458 40.368 40.800 0.043 0.000 0.981 42 D HN 0.616 nan 8.370 nan 0.000 0.500 43 N N 0.182 118.953 118.700 0.118 0.000 2.714 43 N HA -0.184 4.556 4.740 0.000 0.000 0.250 43 N C -0.810 174.779 175.510 0.131 0.000 1.117 43 N CA 0.845 53.920 53.050 0.040 0.000 0.719 43 N CB -0.548 37.861 38.487 -0.130 0.000 1.081 43 N HN 0.367 nan 8.380 nan 0.000 0.557 44 E N -0.064 120.291 120.200 0.259 0.000 2.367 44 E HA 0.486 4.836 4.350 0.000 0.000 0.273 44 E C -0.931 175.814 176.600 0.241 0.000 0.903 44 E CA -0.736 55.810 56.400 0.243 0.000 0.764 44 E CB 2.657 32.436 29.700 0.132 0.000 1.252 44 E HN -0.053 nan 8.360 nan 0.000 0.446 45 V N 3.765 123.806 119.914 0.212 0.000 2.350 45 V HA 0.357 4.477 4.120 0.000 0.000 0.285 45 V C -0.265 175.922 176.094 0.156 0.000 1.014 45 V CA -0.696 61.686 62.300 0.137 0.000 0.831 45 V CB 0.774 32.646 31.823 0.081 0.000 1.000 45 V HN 0.668 nan 8.190 nan 0.000 0.433 46 N N 2.399 121.165 118.700 0.111 0.000 3.418 46 N HA 0.264 5.004 4.740 0.000 0.000 0.316 46 N C 1.026 176.577 175.510 0.068 0.000 1.601 46 N CA -0.189 52.914 53.050 0.090 0.000 0.805 46 N CB 0.571 39.102 38.487 0.074 0.000 1.873 46 N HN 0.254 nan 8.380 nan 0.000 0.615 47 S N -1.703 114.027 115.700 0.050 0.000 2.442 47 S HA -0.137 4.333 4.470 0.000 0.000 0.236 47 S C 1.291 175.923 174.600 0.053 0.000 1.007 47 S CA 1.556 59.781 58.200 0.042 0.000 0.965 47 S CB -1.140 62.078 63.200 0.031 0.000 0.773 47 S HN 0.623 nan 8.310 nan 0.000 0.504 48 T N 2.569 117.155 114.554 0.053 0.000 2.746 48 T HA -0.091 4.259 4.350 0.000 0.000 0.267 48 T C 1.414 176.151 174.700 0.061 0.000 1.039 48 T CA 1.526 63.657 62.100 0.053 0.000 1.142 48 T CB -0.509 68.385 68.868 0.045 0.000 0.866 48 T HN 0.518 nan 8.240 nan 0.000 0.444 49 D N 0.851 121.288 120.400 0.062 0.000 2.144 49 D HA -0.045 4.595 4.640 0.000 0.000 0.200 49 D C 2.090 178.445 176.300 0.092 0.000 0.978 49 D CA 0.676 54.714 54.000 0.064 0.000 0.833 49 D CB -0.173 40.661 40.800 0.056 0.000 0.961 49 D HN 0.205 nan 8.370 nan 0.000 0.470 50 L N 1.384 122.662 121.223 0.092 0.000 2.017 50 L HA -0.092 4.248 4.340 0.000 0.000 0.208 50 L C 2.309 179.321 176.870 0.236 0.000 1.073 50 L CA 1.638 56.556 54.840 0.130 0.000 0.745 50 L CB -0.664 41.409 42.059 0.023 0.000 0.894 50 L HN -0.077 nan 8.230 nan 0.000 0.432 51 A N -0.432 122.482 122.820 0.158 0.000 1.933 51 A HA -0.195 4.125 4.320 0.000 0.000 0.218 51 A C 2.282 179.942 177.584 0.128 0.000 1.175 51 A CA 2.084 54.209 52.037 0.146 0.000 0.628 51 A CB -0.877 18.179 19.000 0.093 0.000 0.814 51 A HN 0.511 nan 8.150 nan 0.000 0.444 52 I N -0.989 119.646 120.570 0.109 0.000 2.226 52 I HA -0.224 3.946 4.170 0.000 0.000 0.245 52 I C 2.413 178.607 176.117 0.129 0.000 1.100 52 I CA 1.141 62.496 61.300 0.092 0.000 1.374 52 I CB -0.235 37.798 38.000 0.055 0.000 1.057 52 I HN 0.378 nan 8.210 nan 0.000 0.413 53 L N 1.159 122.478 121.223 0.161 0.000 2.046 53 L HA -0.223 4.117 4.340 0.000 0.000 0.208 53 L C 2.433 179.391 176.870 0.148 0.000 1.077 53 L CA 1.875 56.837 54.840 0.203 0.000 0.747 53 L CB -0.791 41.433 42.059 0.276 0.000 0.896 53 L HN 0.109 nan 8.230 nan 0.000 0.432 54 K N -0.185 120.288 120.400 0.121 0.000 2.020 54 K HA -0.294 4.026 4.320 0.000 0.000 0.212 54 K C 2.321 178.869 176.600 -0.087 0.000 1.050 54 K CA 2.179 58.376 56.287 -0.150 0.000 0.929 54 K CB -0.238 32.270 32.500 0.013 0.000 0.714 54 K HN 0.377 nan 8.250 nan 0.000 0.443 55 K N -0.415 119.995 120.400 0.017 0.000 2.148 55 K HA -0.207 4.113 4.320 0.000 0.000 0.204 55 K C 2.177 178.787 176.600 0.018 0.000 1.050 55 K CA 1.254 57.547 56.287 0.010 0.000 0.942 55 K CB -0.305 32.217 32.500 0.037 0.000 0.724 55 K HN 0.231 nan 8.250 nan 0.000 0.446 56 Y N 1.643 121.921 120.300 -0.037 0.000 2.145 56 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 56 Y C 1.735 177.604 175.900 -0.050 0.000 1.145 56 Y CA 1.647 59.729 58.100 -0.029 0.000 1.148 56 Y CB -0.230 38.227 38.460 -0.006 0.000 0.981 56 Y HN -0.008 nan 8.280 nan 0.000 0.507 57 L N -0.394 120.766 121.223 -0.105 0.000 2.131 57 L HA -0.229 4.111 4.340 0.000 0.000 0.210 57 L C 2.252 178.984 176.870 -0.229 0.000 1.092 57 L CA 1.156 55.877 54.840 -0.198 0.000 0.759 57 L CB -0.486 41.477 42.059 -0.161 0.000 0.903 57 L HN 0.309 nan 8.230 nan 0.000 0.435 58 L N -1.029 120.081 121.223 -0.189 0.000 2.395 58 L HA 0.013 4.353 4.340 0.000 0.000 0.218 58 L C 2.172 178.953 176.870 -0.149 0.000 1.130 58 L CA 0.749 55.497 54.840 -0.152 0.000 0.826 58 L CB -0.476 41.512 42.059 -0.119 0.000 0.941 58 L HN 0.251 nan 8.230 nan 0.000 0.451 59 G N -1.388 107.299 108.800 -0.188 0.000 3.020 59 G HA2 -0.027 3.933 3.960 0.000 0.000 0.217 59 G HA3 -0.027 3.933 3.960 0.000 0.000 0.217 59 G C 1.423 176.176 174.900 -0.245 0.000 1.144 59 G CA -0.249 44.746 45.100 -0.175 0.000 0.760 59 G HN 0.062 nan 8.290 nan 0.000 0.548 60 M N 0.476 119.844 119.600 -0.388 0.000 2.115 60 M HA -0.057 4.423 4.480 0.000 0.000 0.258 60 M C 1.141 177.304 176.300 -0.227 0.000 1.071 60 M CA 1.545 56.563 55.300 -0.471 0.000 1.100 60 M CB -0.100 32.202 32.600 -0.497 0.000 1.292 60 M HN -0.005 nan 8.290 nan 0.000 0.415 61 V N 0.000 119.818 119.914 -0.160 0.000 0.000 61 V HA 0.000 4.120 4.120 0.000 0.000 0.000 61 V CA 0.000 62.243 62.300 -0.095 0.000 0.000 61 V CB 0.000 31.779 31.823 -0.074 0.000 0.000 61 V HN 0.000 nan 8.190 nan 0.000 0.000