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 2yvr_1_A DATA FIRST_RESID 3 DATA SEQUENCE GERTVYCNVH KHEPLVLFCE SCDTLTCRDC QLNAHKDHQY QFLED 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.937 174.900 0.062 0.000 0.946 3 G CA 0.000 45.129 45.100 0.048 0.000 0.502 4 E N -0.338 119.893 120.200 0.052 0.000 2.630 4 E HA 0.138 4.489 4.350 0.002 0.000 0.218 4 E C 1.817 178.442 176.600 0.042 0.000 0.977 4 E CA -0.305 56.129 56.400 0.055 0.000 1.038 4 E CB 1.196 30.921 29.700 0.041 0.000 1.051 4 E HN 0.522 nan 8.360 nan 0.000 0.487 5 R N 0.687 121.206 120.500 0.032 0.000 2.100 5 R HA 0.081 4.423 4.340 0.002 0.000 0.220 5 R C 0.586 176.877 176.300 -0.016 0.000 1.091 5 R CA 0.770 56.875 56.100 0.009 0.000 0.986 5 R CB 0.028 30.331 30.300 0.006 0.000 0.888 5 R HN -0.079 nan 8.270 nan 0.000 0.444 6 T N 1.506 116.047 114.554 -0.021 0.000 2.870 6 T HA 0.185 4.536 4.350 0.002 0.000 0.300 6 T C -0.209 174.380 174.700 -0.186 0.000 0.989 6 T CA -0.065 61.955 62.100 -0.134 0.000 1.139 6 T CB 1.643 70.419 68.868 -0.154 0.000 0.920 6 T HN -0.182 nan 8.240 nan 0.000 0.537 7 V N 4.324 124.080 119.914 -0.263 0.000 2.417 7 V HA 0.376 4.498 4.120 0.002 0.000 0.291 7 V C -0.804 175.102 176.094 -0.312 0.000 1.024 7 V CA -0.994 61.205 62.300 -0.168 0.000 0.861 7 V CB 0.610 32.394 31.823 -0.065 0.000 0.985 7 V HN 0.754 nan 8.190 nan 0.000 0.436 8 Y N 2.197 122.517 120.300 0.034 0.000 2.352 8 Y HA 0.440 4.992 4.550 0.002 0.000 0.326 8 Y C 0.848 176.765 175.900 0.028 0.000 1.166 8 Y CA -0.256 57.866 58.100 0.036 0.000 1.182 8 Y CB 1.225 39.705 38.460 0.033 0.000 1.216 8 Y HN 0.739 nan 8.280 nan 0.000 0.474 9 C N 2.892 122.301 119.300 0.181 0.000 2.657 9 C HA 0.008 4.470 4.460 0.002 0.000 0.420 9 C C 1.447 176.488 174.990 0.085 0.000 1.323 9 C CA -0.205 58.887 59.018 0.122 0.000 1.894 9 C CB -0.777 27.064 27.740 0.167 0.000 2.681 9 C HN 1.041 nan 8.230 nan 0.000 0.613 10 N N 2.022 120.743 118.700 0.036 0.000 2.446 10 N HA -0.029 4.713 4.740 0.002 0.000 0.179 10 N C 1.258 176.726 175.510 -0.070 0.000 1.054 10 N CA 0.489 53.535 53.050 -0.007 0.000 0.905 10 N CB 0.238 38.722 38.487 -0.004 0.000 0.973 10 N HN 0.648 nan 8.380 nan 0.000 0.448 11 V N -0.292 119.549 119.914 -0.123 0.000 2.581 11 V HA -0.026 4.095 4.120 0.002 0.000 0.240 11 V C -0.056 175.774 176.094 -0.439 0.000 1.054 11 V CA 0.951 63.059 62.300 -0.320 0.000 1.076 11 V CB -0.182 31.358 31.823 -0.471 0.000 0.748 11 V HN 0.241 nan 8.190 nan 0.000 0.474 12 H N 1.229 120.298 119.070 -0.001 0.000 2.628 12 H HA 0.246 4.804 4.556 0.002 0.000 0.250 12 H C 1.269 176.592 175.328 -0.008 0.000 1.442 12 H CA -0.382 55.666 56.048 -0.000 0.000 1.282 12 H CB 0.273 30.048 29.762 0.023 0.000 1.487 12 H HN 0.363 nan 8.280 nan 0.000 0.544 13 K N 0.434 120.796 120.400 -0.063 0.000 2.144 13 K HA -0.278 4.043 4.320 0.002 0.000 0.209 13 K C 0.197 176.652 176.600 -0.242 0.000 1.047 13 K CA 1.860 58.023 56.287 -0.206 0.000 0.927 13 K CB -0.188 32.061 32.500 -0.418 0.000 0.716 13 K HN 0.656 nan 8.250 nan 0.000 0.454 14 H N 0.131 119.241 119.070 0.067 0.000 2.542 14 H HA 0.248 4.805 4.556 0.003 0.000 0.283 14 H C -0.462 175.010 175.328 0.240 0.000 1.059 14 H CA -0.545 55.529 56.048 0.043 0.000 1.162 14 H CB 0.518 30.281 29.762 0.001 0.000 1.539 14 H HN 0.121 nan 8.280 nan 0.000 0.543 15 E N 2.653 123.072 120.200 0.365 0.000 2.156 15 E HA 0.185 4.537 4.350 0.002 0.000 0.279 15 E C -2.534 174.223 176.600 0.262 0.000 0.965 15 E CA -2.227 54.344 56.400 0.285 0.000 0.789 15 E CB 1.831 31.635 29.700 0.173 0.000 1.098 15 E HN 0.221 nan 8.360 nan 0.000 0.397 16 P HA 0.210 nan 4.420 nan 0.000 0.277 16 P C -0.147 177.112 177.300 -0.068 0.000 1.240 16 P CA -0.459 62.533 63.100 -0.180 0.000 0.798 16 P CB 1.036 32.583 31.700 -0.255 0.000 0.979 17 L N 3.066 124.232 121.223 -0.094 0.000 2.342 17 L HA 0.109 4.450 4.340 0.002 0.000 0.285 17 L C 1.403 178.264 176.870 -0.014 0.000 1.095 17 L CA -0.214 54.606 54.840 -0.033 0.000 0.843 17 L CB 0.385 42.433 42.059 -0.018 0.000 1.201 17 L HN 0.268 nan 8.230 nan 0.000 0.445 18 V N 1.171 121.096 119.914 0.017 0.000 3.432 18 V HA 0.359 4.481 4.120 0.002 0.000 0.298 18 V C 0.280 176.431 176.094 0.095 0.000 1.464 18 V CA -0.110 62.245 62.300 0.093 0.000 1.046 18 V CB 0.034 31.973 31.823 0.193 0.000 0.887 18 V HN 0.462 nan 8.190 nan 0.000 0.441 19 L N -0.051 121.156 121.223 -0.028 0.000 2.301 19 L HA 0.731 5.073 4.340 0.002 0.000 0.264 19 L C -1.138 175.761 176.870 0.048 0.000 1.016 19 L CA -0.762 54.016 54.840 -0.104 0.000 0.821 19 L CB 2.556 44.389 42.059 -0.378 0.000 1.346 19 L HN 0.099 nan 8.230 nan 0.000 0.429 20 F N 1.157 121.053 119.950 -0.089 0.000 2.539 20 F HA 0.415 4.942 4.527 0.001 0.000 0.328 20 F C -0.455 175.326 175.800 -0.031 0.000 1.148 20 F CA -1.089 56.876 58.000 -0.058 0.000 0.940 20 F CB 1.244 40.234 39.000 -0.017 0.000 1.194 20 F HN 0.427 nan 8.300 nan 0.000 0.438 21 C N 7.097 126.058 119.300 -0.566 0.000 2.442 21 C HA 0.263 4.724 4.460 0.002 0.000 0.362 21 C C 1.489 176.211 174.990 -0.447 0.000 1.242 21 C CA -0.101 58.701 59.018 -0.361 0.000 1.741 21 C CB -0.901 26.613 27.740 -0.378 0.000 2.378 21 C HN 1.031 nan 8.230 nan 0.000 0.549 22 E N 2.116 122.237 120.200 -0.131 0.000 2.150 22 E HA -0.114 4.237 4.350 0.002 0.000 0.193 22 E C 2.082 178.644 176.600 -0.063 0.000 0.985 22 E CA 1.282 57.658 56.400 -0.040 0.000 0.814 22 E CB 0.161 29.900 29.700 0.065 0.000 0.752 22 E HN 0.819 nan 8.360 nan 0.000 0.466 23 S N 0.083 115.745 115.700 -0.062 0.000 2.383 23 S HA -0.117 4.354 4.470 0.002 0.000 0.227 23 S C 1.805 176.326 174.600 -0.132 0.000 1.026 23 S CA 0.832 58.958 58.200 -0.123 0.000 0.981 23 S CB 0.063 63.099 63.200 -0.273 0.000 0.818 23 S HN 0.381 nan 8.310 nan 0.000 0.472 24 C N 1.162 120.398 119.300 -0.107 0.000 3.038 24 C HA 0.278 4.740 4.460 0.002 0.000 0.279 24 C C -0.118 174.787 174.990 -0.141 0.000 1.276 24 C CA -0.963 58.012 59.018 -0.071 0.000 1.697 24 C CB -0.821 26.971 27.740 0.087 0.000 2.032 24 C HN 0.484 nan 8.230 nan 0.000 0.636 25 D N 2.817 123.048 120.400 -0.282 0.000 2.735 25 D HA -0.135 4.507 4.640 0.002 0.000 0.235 25 D C 0.293 176.349 176.300 -0.406 0.000 1.175 25 D CA 1.835 55.635 54.000 -0.333 0.000 0.683 25 D CB -0.990 39.848 40.800 0.064 0.000 1.008 25 D HN 0.690 nan 8.370 nan 0.000 0.416 26 T N -2.695 111.388 114.554 -0.785 0.000 2.916 26 T HA 0.633 4.984 4.350 0.002 0.000 0.305 26 T C 0.131 174.575 174.700 -0.426 0.000 1.119 26 T CA -1.030 60.849 62.100 -0.368 0.000 1.008 26 T CB 2.008 70.774 68.868 -0.171 0.000 1.129 26 T HN 0.091 nan 8.240 nan 0.000 0.480 27 L N 3.079 124.280 121.223 -0.037 0.000 2.380 27 L HA 0.585 4.927 4.340 0.002 0.000 0.273 27 L C 0.924 177.739 176.870 -0.092 0.000 1.138 27 L CA -0.151 54.723 54.840 0.056 0.000 0.832 27 L CB 0.962 43.097 42.059 0.127 0.000 1.124 27 L HN 1.095 nan 8.230 nan 0.000 0.454 28 T N -0.888 113.590 114.554 -0.126 0.000 2.883 28 T HA 0.584 4.936 4.350 0.002 0.000 0.296 28 T C -0.300 174.329 174.700 -0.119 0.000 1.117 28 T CA -1.008 60.988 62.100 -0.173 0.000 1.006 28 T CB 1.601 70.255 68.868 -0.357 0.000 1.191 28 T HN 0.764 nan 8.240 nan 0.000 0.508 29 C N 0.727 119.974 119.300 -0.087 0.000 2.423 29 C HA 0.656 5.117 4.460 0.002 0.000 0.378 29 C C 2.013 176.911 174.990 -0.153 0.000 1.244 29 C CA -0.971 58.006 59.018 -0.070 0.000 1.978 29 C CB 0.636 28.384 27.740 0.014 0.000 2.252 29 C HN 1.086 nan 8.230 nan 0.000 0.526 30 R N 0.507 120.931 120.500 -0.125 0.000 2.096 30 R HA -0.130 4.211 4.340 0.002 0.000 0.240 30 R C 1.584 177.750 176.300 -0.224 0.000 1.139 30 R CA 2.430 58.433 56.100 -0.162 0.000 0.952 30 R CB -0.415 29.848 30.300 -0.062 0.000 0.854 30 R HN 0.755 nan 8.270 nan 0.000 0.436 31 D N 0.242 120.457 120.400 -0.309 0.000 2.117 31 D HA -0.119 4.522 4.640 0.002 0.000 0.198 31 D C 2.012 178.101 176.300 -0.352 0.000 0.982 31 D CA 0.996 54.718 54.000 -0.462 0.000 0.828 31 D CB -0.301 39.904 40.800 -0.991 0.000 0.967 31 D HN 0.255 nan 8.370 nan 0.000 0.464 32 C N 0.546 119.698 119.300 -0.246 0.000 2.432 32 C HA -0.136 4.325 4.460 0.002 0.000 0.277 32 C C 2.760 177.752 174.990 0.004 0.000 1.249 32 C CA 0.575 59.612 59.018 0.033 0.000 1.725 32 C CB -0.748 27.036 27.740 0.074 0.000 2.028 32 C HN 0.317 nan 8.230 nan 0.000 0.477 33 Q N 0.472 120.163 119.800 -0.181 0.000 2.079 33 Q HA -0.033 4.308 4.340 0.002 0.000 0.200 33 Q C 1.939 177.807 176.000 -0.221 0.000 0.974 33 Q CA 1.607 57.245 55.803 -0.275 0.000 0.840 33 Q CB -0.366 28.039 28.738 -0.555 0.000 0.898 33 Q HN 0.669 nan 8.270 nan 0.000 0.430 34 L N -0.163 120.940 121.223 -0.201 0.000 2.240 34 L HA -0.044 4.297 4.340 0.002 0.000 0.211 34 L C 1.837 178.644 176.870 -0.105 0.000 1.106 34 L CA 0.506 55.260 54.840 -0.144 0.000 0.793 34 L CB -0.248 41.738 42.059 -0.121 0.000 0.927 34 L HN 0.257 nan 8.230 nan 0.000 0.446 35 N N -0.042 118.602 118.700 -0.092 0.000 2.429 35 N HA 0.055 4.797 4.740 0.002 0.000 0.220 35 N C 1.805 177.255 175.510 -0.100 0.000 1.024 35 N CA 0.971 53.980 53.050 -0.069 0.000 1.105 35 N CB -0.192 38.279 38.487 -0.027 0.000 1.376 35 N HN 0.103 nan 8.380 nan 0.000 0.565 36 A N 1.151 123.923 122.820 -0.080 0.000 2.024 36 A HA -0.134 4.187 4.320 0.002 0.000 0.220 36 A C 1.058 178.357 177.584 -0.475 0.000 1.164 36 A CA 1.305 53.216 52.037 -0.210 0.000 0.643 36 A CB -0.615 18.290 19.000 -0.158 0.000 0.806 36 A HN 0.439 nan 8.150 nan 0.000 0.451 37 H N -1.020 117.879 119.070 -0.286 0.000 2.488 37 H HA 0.166 4.723 4.556 0.002 0.000 0.294 37 H C 0.015 174.954 175.328 -0.649 0.000 1.088 37 H CA -0.300 55.399 56.048 -0.582 0.000 1.086 37 H CB -0.083 29.500 29.762 -0.297 0.000 1.569 37 H HN 0.453 nan 8.280 nan 0.000 0.548 38 K N 1.920 122.110 120.400 -0.350 0.000 2.504 38 K HA -0.146 4.176 4.320 0.002 0.000 0.278 38 K C -0.051 176.460 176.600 -0.148 0.000 1.025 38 K CA 0.618 56.789 56.287 -0.193 0.000 1.093 38 K CB 0.217 32.642 32.500 -0.124 0.000 0.873 38 K HN 0.266 nan 8.250 nan 0.000 0.483 39 D N 0.891 121.287 120.400 -0.005 0.000 2.978 39 D HA -0.203 4.439 4.640 0.002 0.000 0.205 39 D C -0.380 176.048 176.300 0.212 0.000 1.093 39 D CA 1.196 55.254 54.000 0.096 0.000 1.006 39 D CB -1.499 39.346 40.800 0.074 0.000 1.116 39 D HN 0.739 nan 8.370 nan 0.000 0.419 40 H N -0.004 119.133 119.070 0.112 0.000 2.603 40 H HA 0.232 4.790 4.556 0.003 0.000 0.370 40 H C 0.995 176.418 175.328 0.159 0.000 1.225 40 H CA -0.442 55.673 56.048 0.111 0.000 1.410 40 H CB 0.614 30.451 29.762 0.125 0.000 1.495 40 H HN -0.149 nan 8.280 nan 0.000 0.602 41 Q N 1.510 121.441 119.800 0.218 0.000 2.288 41 Q HA 0.174 4.515 4.340 0.002 0.000 0.254 41 Q C -0.905 175.180 176.000 0.141 0.000 0.932 41 Q CA -0.053 55.802 55.803 0.087 0.000 0.902 41 Q CB 0.914 29.664 28.738 0.020 0.000 1.203 41 Q HN 0.543 nan 8.270 nan 0.000 0.415 42 Y N -1.454 118.843 120.300 -0.005 0.000 2.670 42 Y HA 0.646 5.197 4.550 0.002 0.000 0.334 42 Y C -1.171 174.717 175.900 -0.019 0.000 1.185 42 Y CA -1.098 56.976 58.100 -0.042 0.000 1.053 42 Y CB 1.442 39.829 38.460 -0.122 0.000 1.298 42 Y HN 0.439 nan 8.280 nan 0.000 0.459 43 Q N 0.996 120.910 119.800 0.190 0.000 2.379 43 Q HA 0.438 4.779 4.340 0.002 0.000 0.278 43 Q C -1.869 174.242 176.000 0.186 0.000 1.068 43 Q CA -0.936 54.956 55.803 0.149 0.000 0.816 43 Q CB 3.166 31.982 28.738 0.130 0.000 1.387 43 Q HN 0.663 nan 8.270 nan 0.000 0.413 44 F N 1.471 121.537 119.950 0.193 0.000 2.471 44 F HA 0.062 4.591 4.527 0.003 0.000 0.353 44 F C 1.597 177.454 175.800 0.095 0.000 1.113 44 F CA 0.138 58.221 58.000 0.138 0.000 1.262 44 F CB 0.540 39.599 39.000 0.099 0.000 1.146 44 F HN 0.545 nan 8.300 nan 0.000 0.578 45 L N 1.574 122.944 121.223 0.245 0.000 2.013 45 L HA -0.242 4.099 4.340 0.002 0.000 0.212 45 L C 2.422 179.358 176.870 0.110 0.000 1.073 45 L CA 1.980 56.901 54.840 0.134 0.000 0.753 45 L CB -0.540 41.572 42.059 0.087 0.000 0.890 45 L HN 0.749 nan 8.230 nan 0.000 0.432 46 E N -0.510 119.766 120.200 0.127 0.000 2.265 46 E HA -0.161 4.191 4.350 0.002 0.000 0.196 46 E C -0.310 176.333 176.600 0.072 0.000 0.996 46 E CA 0.741 57.184 56.400 0.071 0.000 0.832 46 E CB 0.123 29.849 29.700 0.043 0.000 0.756 46 E HN 0.421 nan 8.360 nan 0.000 0.491 47 D N 0.000 120.480 120.400 0.134 0.000 6.856 47 D HA 0.000 4.641 4.640 0.002 0.000 0.175 47 D CA 0.000 54.076 54.000 0.126 0.000 0.868 47 D CB 0.000 40.840 40.800 0.067 0.000 0.688 47 D HN 0.000 nan 8.370 nan 0.000 0.683