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 2vi6_1_B DATA FIRST_RESID 7 DATA SEQUENCE VFSQAQLCAL KDRFQKQKYL SLQQMQELSS ILNLSYKQVK TWFQNQRMKC DATA SEQUENCE KRWQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.218 176.094 0.207 0.000 1.182 7 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 7 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 8 F N 2.556 122.494 119.950 -0.021 0.000 2.427 8 F HA 0.704 5.231 4.527 0.000 0.000 0.352 8 F C 1.335 177.110 175.800 -0.042 0.000 1.100 8 F CA -0.337 57.632 58.000 -0.051 0.000 1.191 8 F CB 1.061 40.002 39.000 -0.099 0.000 1.128 8 F HN 0.884 nan 8.300 nan 0.000 0.533 9 S N 2.122 117.904 115.700 0.136 0.000 2.579 9 S HA 0.042 4.512 4.470 0.000 0.000 0.275 9 S C 1.139 175.763 174.600 0.039 0.000 1.345 9 S CA -0.605 57.630 58.200 0.058 0.000 1.031 9 S CB 0.883 64.094 63.200 0.017 0.000 0.892 9 S HN 0.738 nan 8.310 nan 0.000 0.529 10 Q N 1.450 121.266 119.800 0.028 0.000 2.156 10 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 10 Q C 2.249 178.246 176.000 -0.005 0.000 0.995 10 Q CA 2.036 57.850 55.803 0.018 0.000 0.877 10 Q CB -0.626 28.121 28.738 0.015 0.000 0.920 10 Q HN 0.981 nan 8.270 nan 0.000 0.416 11 A N -0.295 122.513 122.820 -0.020 0.000 1.970 11 A HA -0.149 4.171 4.320 0.000 0.000 0.216 11 A C 1.823 179.361 177.584 -0.077 0.000 1.170 11 A CA 0.983 52.997 52.037 -0.039 0.000 0.645 11 A CB -0.260 18.720 19.000 -0.034 0.000 0.816 11 A HN 0.417 nan 8.150 nan 0.000 0.447 12 Q N -0.330 119.409 119.800 -0.102 0.000 2.050 12 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 12 Q C 2.007 177.856 176.000 -0.251 0.000 0.980 12 Q CA 1.369 57.051 55.803 -0.201 0.000 0.840 12 Q CB -0.298 28.284 28.738 -0.260 0.000 0.898 12 Q HN 0.654 nan 8.270 nan 0.000 0.424 13 L N -0.192 120.942 121.223 -0.149 0.000 2.042 13 L HA -0.285 4.055 4.340 0.000 0.000 0.210 13 L C 2.504 179.297 176.870 -0.129 0.000 1.076 13 L CA 0.912 55.669 54.840 -0.140 0.000 0.749 13 L CB -0.420 41.649 42.059 0.017 0.000 0.893 13 L HN 0.447 nan 8.230 nan 0.000 0.432 14 C N -0.673 118.581 119.300 -0.076 0.000 2.429 14 C HA -0.150 4.310 4.460 0.000 0.000 0.277 14 C C 3.097 178.044 174.990 -0.073 0.000 1.262 14 C CA 0.650 59.639 59.018 -0.048 0.000 1.733 14 C CB -1.138 26.584 27.740 -0.029 0.000 2.010 14 C HN 0.634 nan 8.230 nan 0.000 0.483 15 A N 0.264 123.017 122.820 -0.112 0.000 1.902 15 A HA -0.089 4.231 4.320 0.000 0.000 0.217 15 A C 2.138 179.644 177.584 -0.130 0.000 1.181 15 A CA 1.436 53.409 52.037 -0.106 0.000 0.623 15 A CB -0.564 18.363 19.000 -0.121 0.000 0.818 15 A HN 0.613 nan 8.150 nan 0.000 0.443 16 L N -1.000 120.051 121.223 -0.288 0.000 2.027 16 L HA -0.168 4.172 4.340 0.000 0.000 0.206 16 L C 2.565 179.284 176.870 -0.252 0.000 1.074 16 L CA 1.724 56.272 54.840 -0.487 0.000 0.745 16 L CB -0.375 40.914 42.059 -1.283 0.000 0.898 16 L HN 0.302 nan 8.230 nan 0.000 0.433 17 K N -0.427 119.910 120.400 -0.104 0.000 2.209 17 K HA -0.206 4.114 4.320 0.000 0.000 0.204 17 K C 1.649 178.323 176.600 0.122 0.000 1.048 17 K CA 1.458 57.843 56.287 0.164 0.000 0.940 17 K CB -0.101 32.485 32.500 0.145 0.000 0.729 17 K HN 0.187 nan 8.250 nan 0.000 0.451 18 D N 0.307 120.737 120.400 0.050 0.000 2.137 18 D HA -0.108 4.532 4.640 0.000 0.000 0.202 18 D C 1.926 178.265 176.300 0.064 0.000 0.970 18 D CA 0.844 54.870 54.000 0.044 0.000 0.837 18 D CB 0.189 40.999 40.800 0.017 0.000 0.981 18 D HN -0.094 nan 8.370 nan 0.000 0.475 19 R N -0.608 119.950 120.500 0.098 0.000 2.096 19 R HA -0.066 4.274 4.340 0.000 0.000 0.235 19 R C 1.973 178.386 176.300 0.189 0.000 1.127 19 R CA 1.054 57.249 56.100 0.159 0.000 0.968 19 R CB -1.035 29.417 30.300 0.253 0.000 0.861 19 R HN 0.248 nan 8.270 nan 0.000 0.440 20 F N 1.086 121.037 119.950 0.001 0.000 2.234 20 F HA -0.098 4.429 4.527 0.000 0.000 0.299 20 F C 1.809 177.499 175.800 -0.184 0.000 1.087 20 F CA 1.505 59.424 58.000 -0.135 0.000 1.340 20 F CB -0.004 38.831 39.000 -0.274 0.000 1.031 20 F HN 0.133 nan 8.300 nan 0.000 0.500 21 Q N -0.150 119.588 119.800 -0.104 0.000 2.224 21 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 21 Q C 1.902 177.794 176.000 -0.181 0.000 0.970 21 Q CA 1.467 57.155 55.803 -0.192 0.000 0.865 21 Q CB -0.075 28.624 28.738 -0.065 0.000 0.922 21 Q HN 0.425 nan 8.270 nan 0.000 0.445 22 K N -0.036 120.302 120.400 -0.103 0.000 2.166 22 K HA 0.045 4.365 4.320 0.000 0.000 0.201 22 K C 0.303 176.860 176.600 -0.072 0.000 1.052 22 K CA 0.625 56.874 56.287 -0.064 0.000 0.969 22 K CB 0.492 32.986 32.500 -0.010 0.000 0.761 22 K HN 0.050 nan 8.250 nan 0.000 0.459 23 Q N 0.205 119.962 119.800 -0.071 0.000 2.275 23 Q HA 0.220 4.560 4.340 0.000 0.000 0.266 23 Q C -0.322 175.619 176.000 -0.098 0.000 1.002 23 Q CA -0.412 55.379 55.803 -0.020 0.000 0.761 23 Q CB 1.849 30.644 28.738 0.094 0.000 1.255 23 Q HN -0.099 nan 8.270 nan 0.000 0.446 24 K N 1.030 121.296 120.400 -0.223 0.000 2.296 24 K HA 0.033 4.353 4.320 0.000 0.000 0.200 24 K C -0.133 176.445 176.600 -0.037 0.000 1.048 24 K CA 1.042 57.063 56.287 -0.443 0.000 0.966 24 K CB 0.397 32.616 32.500 -0.468 0.000 0.754 24 K HN 0.480 nan 8.250 nan 0.000 0.466 25 Y N 0.252 120.628 120.300 0.127 0.000 2.361 25 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 25 Y C -0.338 175.613 175.900 0.086 0.000 0.965 25 Y CA -1.118 57.072 58.100 0.150 0.000 1.091 25 Y CB 1.519 40.030 38.460 0.084 0.000 1.182 25 Y HN -0.245 nan 8.280 nan 0.000 0.450 26 L N 2.703 124.008 121.223 0.137 0.000 2.334 26 L HA 0.546 4.886 4.340 0.000 0.000 0.273 26 L C 0.218 177.112 176.870 0.040 0.000 1.013 26 L CA -0.540 54.307 54.840 0.011 0.000 0.816 26 L CB 1.977 43.904 42.059 -0.221 0.000 1.278 26 L HN 0.730 nan 8.230 nan 0.000 0.431 27 S N 2.297 118.018 115.700 0.035 0.000 2.589 27 S HA 0.235 4.705 4.470 0.000 0.000 0.265 27 S C 1.327 175.951 174.600 0.040 0.000 1.342 27 S CA -0.510 57.714 58.200 0.039 0.000 1.005 27 S CB 0.322 63.536 63.200 0.023 0.000 0.909 27 S HN 0.541 nan 8.310 nan 0.000 0.555 28 L N 0.359 121.614 121.223 0.054 0.000 2.131 28 L HA -0.155 4.185 4.340 0.000 0.000 0.210 28 L C 3.031 179.899 176.870 -0.003 0.000 1.092 28 L CA 1.719 56.600 54.840 0.068 0.000 0.759 28 L CB -0.771 41.318 42.059 0.050 0.000 0.903 28 L HN 0.854 nan 8.230 nan 0.000 0.435 29 Q N 0.182 119.971 119.800 -0.019 0.000 2.084 29 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 29 Q C 2.244 178.227 176.000 -0.027 0.000 0.978 29 Q CA 1.594 57.374 55.803 -0.038 0.000 0.844 29 Q CB 0.076 28.796 28.738 -0.029 0.000 0.898 29 Q HN 0.543 nan 8.270 nan 0.000 0.426 30 Q N -0.553 119.238 119.800 -0.014 0.000 2.172 30 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 30 Q C 2.021 178.003 176.000 -0.030 0.000 0.964 30 Q CA 1.135 56.926 55.803 -0.021 0.000 0.855 30 Q CB 0.067 28.793 28.738 -0.019 0.000 0.918 30 Q HN 0.448 nan 8.270 nan 0.000 0.444 31 M N -0.091 119.499 119.600 -0.015 0.000 2.296 31 M HA -0.189 4.291 4.480 0.000 0.000 0.265 31 M C 2.098 178.474 176.300 0.126 0.000 1.064 31 M CA 1.140 56.450 55.300 0.017 0.000 1.109 31 M CB 0.043 32.687 32.600 0.073 0.000 1.396 31 M HN 0.120 nan 8.290 nan 0.000 0.430 32 Q N 0.871 120.712 119.800 0.068 0.000 2.079 32 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 32 Q C 1.564 177.558 176.000 -0.010 0.000 0.974 32 Q CA 1.758 57.552 55.803 -0.014 0.000 0.840 32 Q CB 0.037 28.679 28.738 -0.161 0.000 0.898 32 Q HN 0.450 nan 8.270 nan 0.000 0.430 33 E N -0.630 119.559 120.200 -0.019 0.000 2.051 33 E HA -0.168 4.182 4.350 0.000 0.000 0.192 33 E C 1.714 178.304 176.600 -0.017 0.000 0.991 33 E CA 1.127 57.515 56.400 -0.020 0.000 0.799 33 E CB -0.173 29.515 29.700 -0.021 0.000 0.748 33 E HN 0.266 nan 8.360 nan 0.000 0.449 34 L N 0.700 121.913 121.223 -0.017 0.000 2.093 34 L HA -0.152 4.188 4.340 0.000 0.000 0.208 34 L C 2.209 179.055 176.870 -0.039 0.000 1.085 34 L CA 2.029 56.853 54.840 -0.027 0.000 0.755 34 L CB -0.587 41.455 42.059 -0.028 0.000 0.904 34 L HN 0.132 nan 8.230 nan 0.000 0.435 35 S N -2.563 113.130 115.700 -0.012 0.000 2.402 35 S HA -0.119 4.351 4.470 0.000 0.000 0.229 35 S C 2.002 176.588 174.600 -0.024 0.000 1.021 35 S CA 1.147 59.338 58.200 -0.015 0.000 0.974 35 S CB -0.638 62.600 63.200 0.063 0.000 0.800 35 S HN 0.447 nan 8.310 nan 0.000 0.484 36 S N 1.879 117.570 115.700 -0.016 0.000 2.368 36 S HA 0.170 4.640 4.470 0.000 0.000 0.224 36 S C 1.744 176.324 174.600 -0.034 0.000 1.029 36 S CA 1.184 59.371 58.200 -0.022 0.000 0.988 36 S CB -0.468 62.720 63.200 -0.020 0.000 0.838 36 S HN 0.512 nan 8.310 nan 0.000 0.462 37 I N 0.848 121.395 120.570 -0.039 0.000 2.315 37 I HA -0.125 4.045 4.170 0.000 0.000 0.248 37 I C 1.412 177.490 176.117 -0.064 0.000 1.117 37 I CA 0.860 62.133 61.300 -0.045 0.000 1.404 37 I CB -0.070 37.905 38.000 -0.041 0.000 1.071 37 I HN 0.226 nan 8.210 nan 0.000 0.419 38 L N -0.112 121.057 121.223 -0.090 0.000 2.529 38 L HA 0.074 4.414 4.340 0.000 0.000 0.223 38 L C 0.954 177.753 176.870 -0.118 0.000 1.113 38 L CA 0.558 55.319 54.840 -0.132 0.000 0.861 38 L CB -1.299 40.632 42.059 -0.214 0.000 1.012 38 L HN 0.325 nan 8.230 nan 0.000 0.461 39 N N -0.778 117.874 118.700 -0.080 0.000 2.776 39 N HA -0.230 4.510 4.740 0.000 0.000 0.250 39 N C -0.350 175.129 175.510 -0.052 0.000 1.112 39 N CA 0.557 53.575 53.050 -0.053 0.000 0.733 39 N CB -1.324 37.138 38.487 -0.042 0.000 1.097 39 N HN 0.260 nan 8.380 nan 0.000 0.558 40 L N -0.211 120.964 121.223 -0.080 0.000 2.416 40 L HA 0.503 4.843 4.340 0.000 0.000 0.263 40 L C 1.013 177.889 176.870 0.010 0.000 1.065 40 L CA -0.604 54.200 54.840 -0.061 0.000 0.798 40 L CB 1.149 43.089 42.059 -0.197 0.000 1.267 40 L HN 0.295 nan 8.230 nan 0.000 0.467 41 S N -1.091 114.644 115.700 0.058 0.000 2.565 41 S HA 0.054 4.524 4.470 0.000 0.000 0.274 41 S C 0.733 175.397 174.600 0.106 0.000 1.309 41 S CA -0.454 57.800 58.200 0.089 0.000 1.043 41 S CB 0.509 63.764 63.200 0.092 0.000 0.939 41 S HN 0.624 nan 8.310 nan 0.000 0.504 42 Y N 3.281 123.594 120.300 0.022 0.000 2.241 42 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 42 Y C 2.284 178.212 175.900 0.047 0.000 1.166 42 Y CA 2.101 60.212 58.100 0.018 0.000 1.203 42 Y CB -0.137 38.327 38.460 0.006 0.000 0.977 42 Y HN 0.842 nan 8.280 nan 0.000 0.529 43 K N 0.100 120.397 120.400 -0.172 0.000 2.097 43 K HA -0.230 4.090 4.320 0.000 0.000 0.206 43 K C 2.088 178.640 176.600 -0.080 0.000 1.049 43 K CA 1.919 58.083 56.287 -0.205 0.000 0.933 43 K CB -0.157 32.322 32.500 -0.036 0.000 0.717 43 K HN 0.517 nan 8.250 nan 0.000 0.442 44 Q N -0.130 119.698 119.800 0.047 0.000 2.137 44 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 44 Q C 2.064 178.244 176.000 0.299 0.000 0.960 44 Q CA 0.985 56.910 55.803 0.204 0.000 0.847 44 Q CB 0.285 29.224 28.738 0.334 0.000 0.915 44 Q HN 0.134 nan 8.270 nan 0.000 0.448 45 V N 1.307 121.312 119.914 0.152 0.000 2.343 45 V HA -0.279 3.841 4.120 0.000 0.000 0.247 45 V C 2.256 178.478 176.094 0.212 0.000 1.051 45 V CA 1.885 64.284 62.300 0.164 0.000 1.036 45 V CB -0.422 31.416 31.823 0.024 0.000 0.654 45 V HN 0.307 nan 8.190 nan 0.000 0.451 46 K N -0.335 120.049 120.400 -0.027 0.000 2.057 46 K HA -0.185 4.135 4.320 0.000 0.000 0.207 46 K C 2.144 178.798 176.600 0.090 0.000 1.049 46 K CA 1.956 58.203 56.287 -0.067 0.000 0.931 46 K CB -0.266 32.026 32.500 -0.347 0.000 0.714 46 K HN 0.479 nan 8.250 nan 0.000 0.440 47 T N -0.106 114.508 114.554 0.100 0.000 2.821 47 T HA -0.166 4.184 4.350 0.000 0.000 0.267 47 T C 1.086 175.886 174.700 0.167 0.000 1.046 47 T CA 1.379 63.542 62.100 0.106 0.000 1.139 47 T CB -0.295 68.619 68.868 0.077 0.000 0.871 47 T HN 0.508 nan 8.240 nan 0.000 0.454 48 W N 0.739 122.110 121.300 0.117 0.000 2.379 48 W HA -0.027 4.633 4.660 0.000 0.000 0.307 48 W C 1.624 178.143 176.519 -0.000 0.000 1.200 48 W CA 0.824 58.223 57.345 0.090 0.000 1.297 48 W CB -0.543 29.061 29.460 0.240 0.000 1.140 48 W HN 0.192 nan 8.180 nan 0.000 0.507 49 F N 0.723 120.776 119.950 0.172 0.000 2.095 49 F HA -0.315 4.212 4.527 0.000 0.000 0.298 49 F C 2.855 178.555 175.800 -0.167 0.000 1.104 49 F CA 2.300 60.286 58.000 -0.024 0.000 1.232 49 F CB -1.086 38.021 39.000 0.177 0.000 0.987 49 F HN -0.026 nan 8.300 nan 0.000 0.475 50 Q N 0.772 120.635 119.800 0.105 0.000 2.061 50 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 50 Q C 1.693 177.642 176.000 -0.085 0.000 0.984 50 Q CA 2.291 58.103 55.803 0.015 0.000 0.846 50 Q CB -0.399 28.360 28.738 0.035 0.000 0.902 50 Q HN 0.535 nan 8.270 nan 0.000 0.421 51 N N -0.788 117.813 118.700 -0.166 0.000 2.166 51 N HA -0.179 4.561 4.740 0.000 0.000 0.186 51 N C 1.856 177.169 175.510 -0.328 0.000 1.019 51 N CA 0.922 53.835 53.050 -0.228 0.000 0.856 51 N CB 0.008 38.342 38.487 -0.254 0.000 0.993 51 N HN 0.189 nan 8.380 nan 0.000 0.426 52 Q N 1.110 120.555 119.800 -0.593 0.000 2.046 52 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 52 Q C 1.874 177.788 176.000 -0.144 0.000 0.975 52 Q CA 1.321 56.691 55.803 -0.723 0.000 0.836 52 Q CB -0.099 27.549 28.738 -1.817 0.000 0.896 52 Q HN 0.290 nan 8.270 nan 0.000 0.428 53 R N -0.668 119.820 120.500 -0.020 0.000 2.091 53 R HA -0.068 4.272 4.340 0.000 0.000 0.238 53 R C 1.856 178.232 176.300 0.126 0.000 1.136 53 R CA 1.325 57.546 56.100 0.201 0.000 0.959 53 R CB -0.241 30.099 30.300 0.067 0.000 0.856 53 R HN 0.272 nan 8.270 nan 0.000 0.437 54 M N 0.634 120.244 119.600 0.017 0.000 2.632 54 M HA -0.076 4.404 4.480 0.000 0.000 0.256 54 M C 1.419 177.697 176.300 -0.037 0.000 1.080 54 M CA 1.338 56.632 55.300 -0.009 0.000 1.084 54 M CB -0.363 32.217 32.600 -0.033 0.000 1.439 54 M HN 0.058 nan 8.290 nan 0.000 0.509 55 K N -0.874 119.503 120.400 -0.039 0.000 2.305 55 K HA 0.045 4.365 4.320 0.000 0.000 0.199 55 K C 0.098 176.582 176.600 -0.194 0.000 1.047 55 K CA 0.380 56.610 56.287 -0.095 0.000 0.976 55 K CB 0.417 32.871 32.500 -0.077 0.000 0.765 55 K HN 0.272 nan 8.250 nan 0.000 0.474 56 C N 1.384 120.536 119.300 -0.248 0.000 2.481 56 C HA 0.225 4.685 4.460 0.000 0.000 0.324 56 C C 0.734 175.584 174.990 -0.233 0.000 1.170 56 C CA -1.386 57.376 59.018 -0.427 0.000 1.361 56 C CB 1.736 28.827 27.740 -1.082 0.000 1.977 56 C HN 0.327 nan 8.230 nan 0.000 0.459 57 K N 2.431 122.733 120.400 -0.164 0.000 2.074 57 K HA -0.222 4.098 4.320 0.000 0.000 0.209 57 K C 1.713 178.284 176.600 -0.049 0.000 1.048 57 K CA 1.787 58.031 56.287 -0.071 0.000 0.926 57 K CB -0.430 32.037 32.500 -0.054 0.000 0.713 57 K HN 0.784 nan 8.250 nan 0.000 0.444 58 R N -0.268 120.147 120.500 -0.142 0.000 2.303 58 R HA -0.086 4.254 4.340 0.000 0.000 0.225 58 R C 0.420 176.799 176.300 0.132 0.000 1.114 58 R CA 1.042 57.103 56.100 -0.064 0.000 1.007 58 R CB -0.374 29.848 30.300 -0.130 0.000 0.861 58 R HN 0.274 nan 8.270 nan 0.000 0.471 59 W N 1.853 123.177 121.300 0.040 0.000 3.223 59 W HA 0.334 4.994 4.660 -0.000 0.000 0.389 59 W C -0.134 176.437 176.519 0.086 0.000 1.118 59 W CA -0.771 56.598 57.345 0.040 0.000 1.902 59 W CB -0.263 29.226 29.460 0.049 0.000 1.094 59 W HN 0.207 nan 8.180 nan 0.000 0.666 60 Q N 0.000 119.980 119.800 0.299 0.000 2.315 60 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 60 Q CA 0.000 55.985 55.803 0.304 0.000 1.022 60 Q CB 0.000 28.859 28.738 0.201 0.000 1.108 60 Q HN 0.000 nan 8.270 nan 0.000 0.481