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 1xv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSSGYTRPLR KPSRPIFIRP IGcDVcYGIP SSTARLccFR YGDccHL 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 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 1 H C 0.000 175.327 175.328 -0.002 0.000 0.993 1 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 S N 2.532 118.030 115.700 -0.337 0.000 3.527 2 S HA -0.191 4.171 4.470 -0.180 0.000 0.409 2 S C -0.761 173.808 174.600 -0.052 0.000 0.900 2 S CA 0.321 58.441 58.200 -0.134 0.000 1.320 2 S CB -0.190 63.024 63.200 0.025 0.000 0.915 2 S HN 0.194 8.019 8.310 -0.809 0.000 0.575 3 S N 0.155 115.811 115.700 -0.073 0.000 2.632 3 S HA 0.111 4.572 4.470 -0.014 0.000 0.267 3 S C 0.671 175.267 174.600 -0.007 0.000 1.276 3 S CA -0.201 57.978 58.200 -0.035 0.000 0.998 3 S CB 1.025 64.189 63.200 -0.059 0.000 0.953 3 S HN -0.375 7.863 8.310 -0.120 0.000 0.547 4 G N 1.841 110.655 108.800 0.023 0.000 2.583 4 G HA2 -0.067 3.942 3.960 0.081 0.000 0.215 4 G HA3 -0.067 3.943 3.960 0.083 0.000 0.215 4 G C -0.964 174.031 174.900 0.158 0.000 1.481 4 G CA 0.849 45.998 45.100 0.081 0.000 0.948 4 G HN 0.329 8.629 8.290 0.016 0.000 0.511 5 Y N 0.007 120.299 120.300 -0.013 0.000 2.424 5 Y HA 0.162 4.703 4.550 -0.015 0.000 0.323 5 Y C -1.666 174.228 175.900 -0.010 0.000 1.174 5 Y CA -0.232 57.860 58.100 -0.013 0.000 1.060 5 Y CB 2.243 40.696 38.460 -0.011 0.000 1.314 5 Y HN -0.329 8.040 8.280 0.147 0.000 0.439 6 T N 7.105 121.609 114.554 -0.083 0.000 3.032 6 T HA 0.278 4.674 4.350 0.077 0.000 0.312 6 T C -1.504 173.178 174.700 -0.031 0.000 1.078 6 T CA 0.063 62.162 62.100 -0.001 0.000 1.028 6 T CB 0.924 69.770 68.868 -0.037 0.000 1.091 6 T HN 0.205 8.200 8.240 -0.407 0.000 0.457 7 R N 4.399 124.922 120.500 0.039 0.000 2.837 7 R HA 0.288 4.621 4.340 -0.011 0.000 0.245 7 R C -2.339 173.978 176.300 0.028 0.000 1.712 7 R CA -1.753 54.364 56.100 0.029 0.000 1.539 7 R CB 0.451 30.807 30.300 0.093 0.000 1.490 7 R HN 0.233 8.541 8.270 0.064 0.000 0.667 8 P HA 0.241 4.670 4.420 0.015 0.000 0.276 8 P C -0.532 176.772 177.300 0.006 0.000 1.252 8 P CA -0.518 62.587 63.100 0.009 0.000 0.802 8 P CB 0.882 32.583 31.700 0.002 0.000 1.035 9 L N -0.073 121.153 121.223 0.005 0.000 2.483 9 L HA -0.038 4.305 4.340 0.005 0.000 0.276 9 L C -0.341 176.528 176.870 -0.002 0.000 1.213 9 L CA 0.607 55.449 54.840 0.003 0.000 0.843 9 L CB 0.183 42.243 42.059 0.002 0.000 1.107 9 L HN -0.140 8.094 8.230 0.006 0.000 0.487 10 R N 1.848 122.346 120.500 -0.003 0.000 2.621 10 R HA 0.270 4.606 4.340 -0.008 0.000 0.284 10 R C -0.784 175.512 176.300 -0.007 0.000 0.998 10 R CA -0.713 55.383 56.100 -0.007 0.000 0.895 10 R CB 1.889 32.184 30.300 -0.008 0.000 1.195 10 R HN 0.022 8.291 8.270 -0.001 0.000 0.450 11 K N 4.384 124.779 120.400 -0.009 0.000 2.138 11 K HA 0.210 4.525 4.320 -0.007 0.000 0.251 11 K C -1.174 175.421 176.600 -0.008 0.000 1.015 11 K CA -0.817 55.464 56.287 -0.009 0.000 0.917 11 K CB -0.165 32.327 32.500 -0.012 0.000 1.021 11 K HN 0.162 8.405 8.250 -0.010 0.000 0.485 12 P HA 0.111 4.528 4.420 -0.005 0.000 0.307 12 P C -0.338 176.959 177.300 -0.005 0.000 1.306 12 P CA -0.768 62.329 63.100 -0.005 0.000 0.742 12 P CB 0.518 32.216 31.700 -0.003 0.000 1.349 13 S N 0.847 116.545 115.700 -0.003 0.000 2.544 13 S HA -0.160 4.308 4.470 -0.003 0.000 0.290 13 S C -0.311 174.289 174.600 -0.000 0.000 1.276 13 S CA 0.541 58.740 58.200 -0.002 0.000 1.075 13 S CB 0.038 63.239 63.200 0.001 0.000 0.849 13 S HN 0.057 8.366 8.310 -0.002 0.000 0.494 14 R N 6.064 126.564 120.500 -0.001 0.000 2.531 14 R HA 0.271 4.608 4.340 -0.005 0.000 0.273 14 R C -1.613 174.696 176.300 0.014 0.000 1.070 14 R CA -1.900 54.199 56.100 -0.001 0.000 1.112 14 R CB -0.540 29.755 30.300 -0.008 0.000 1.049 14 R HN 0.074 8.343 8.270 -0.002 0.000 0.508 15 P HA 0.191 4.634 4.420 0.039 0.000 0.274 15 P C -0.679 176.669 177.300 0.080 0.000 1.237 15 P CA -0.553 62.575 63.100 0.045 0.000 0.793 15 P CB 0.423 32.152 31.700 0.049 0.000 0.977 16 I N -2.723 117.903 120.570 0.093 0.000 3.138 16 I HA 0.019 4.258 4.170 0.114 0.000 0.288 16 I C -1.204 175.061 176.117 0.247 0.000 1.148 16 I CA 0.433 61.807 61.300 0.124 0.000 1.315 16 I CB 0.274 38.319 38.000 0.075 0.000 1.426 16 I HN -0.169 8.084 8.210 0.073 0.000 0.615 17 F N 2.351 122.310 119.950 0.015 0.000 2.741 17 F HA 0.187 4.723 4.527 0.014 0.000 0.311 17 F C -1.473 174.341 175.800 0.024 0.000 1.149 17 F CA -0.868 57.143 58.000 0.017 0.000 0.930 17 F CB 1.464 40.475 39.000 0.018 0.000 1.312 17 F HN -0.262 8.157 8.300 0.198 0.000 0.450 18 I N 0.229 120.356 120.570 -0.739 0.000 3.194 18 I HA 0.195 4.242 4.170 -0.204 0.000 0.283 18 I C -1.205 174.877 176.117 -0.059 0.000 1.199 18 I CA -0.339 60.741 61.300 -0.367 0.000 1.328 18 I CB 0.652 38.343 38.000 -0.515 0.000 1.404 18 I HN 0.227 7.342 8.210 -1.825 0.000 0.618 19 R N 2.681 123.179 120.500 -0.003 0.000 2.543 19 R HA 0.238 4.696 4.340 0.196 0.000 0.268 19 R C -1.761 174.565 176.300 0.044 0.000 1.067 19 R CA -1.742 54.414 56.100 0.093 0.000 1.142 19 R CB -0.424 29.920 30.300 0.074 0.000 1.110 19 R HN 0.033 8.274 8.270 -0.049 0.000 0.549 20 P HA 0.003 4.464 4.420 0.069 0.000 0.274 20 P C -0.739 176.520 177.300 -0.069 0.000 1.256 20 P CA -0.845 62.270 63.100 0.025 0.000 0.795 20 P CB 0.440 32.173 31.700 0.055 0.000 1.038 21 I N -1.221 119.322 120.570 -0.044 0.000 3.138 21 I HA -0.397 3.728 4.170 -0.075 0.000 0.288 21 I C 2.119 178.174 176.117 -0.103 0.000 1.148 21 I CA 0.746 62.006 61.300 -0.066 0.000 1.315 21 I CB 0.303 38.285 38.000 -0.029 0.000 1.426 21 I HN 0.001 8.206 8.210 -0.008 0.000 0.615 22 G N 3.961 112.699 108.800 -0.103 0.000 3.211 22 G HA2 -0.250 3.662 3.960 -0.080 0.000 0.206 22 G HA3 -0.250 3.642 3.960 -0.112 0.000 0.206 22 G C 1.240 176.044 174.900 -0.160 0.000 1.418 22 G CA 0.736 45.769 45.100 -0.112 0.000 0.958 22 G HN 0.460 8.700 8.290 -0.085 0.000 0.567 23 c N 3.155 121.602 118.600 -0.256 0.000 2.446 23 c HA -0.034 4.402 4.570 -0.224 0.000 0.279 23 c C 1.451 175.424 174.090 -0.195 0.000 1.366 23 c CA 1.147 57.307 56.329 -0.282 0.000 1.763 23 c CB -0.792 41.387 42.510 -0.553 0.000 1.929 23 c HN -0.033 7.955 8.230 -0.316 0.052 0.509 24 D N -1.332 118.971 120.400 -0.162 0.000 2.363 24 D HA -0.048 4.537 4.640 -0.093 0.000 0.226 24 D C -0.686 175.569 176.300 -0.075 0.000 1.020 24 D CA 1.454 55.393 54.000 -0.102 0.000 0.892 24 D CB -0.085 40.664 40.800 -0.084 0.000 0.900 24 D HN 0.325 8.562 8.370 -0.176 0.028 0.531 25 V N -0.672 119.183 119.914 -0.099 0.000 2.546 25 V HA 0.209 4.315 4.120 -0.023 0.000 0.260 25 V C -0.376 175.617 176.094 -0.169 0.000 0.933 25 V CA -0.737 61.520 62.300 -0.072 0.000 0.994 25 V CB 0.521 32.326 31.823 -0.031 0.000 1.160 25 V HN -0.689 7.235 8.190 -0.126 0.190 0.523 26 c N 1.423 119.813 118.600 -0.350 0.000 2.403 26 c HA -0.216 4.142 4.570 -0.353 0.000 0.282 26 c C -0.714 173.003 174.090 -0.622 0.000 1.297 26 c CA 2.132 58.116 56.329 -0.575 0.000 1.785 26 c CB -0.864 41.105 42.510 -0.901 0.000 1.963 26 c HN 0.482 8.525 8.230 -0.311 0.000 0.507 27 Y N -2.353 117.943 120.300 -0.008 0.000 2.331 27 Y HA -0.070 4.479 4.550 -0.003 0.000 0.338 27 Y C 0.842 176.737 175.900 -0.007 0.000 0.976 27 Y CA -0.547 57.550 58.100 -0.005 0.000 1.137 27 Y CB 0.078 38.537 38.460 -0.003 0.000 1.172 27 Y HN -0.632 7.406 8.280 -0.335 0.041 0.478 28 G N 3.492 112.357 108.800 0.109 0.000 2.307 28 G HA2 -0.345 3.651 3.960 0.060 0.000 0.210 28 G HA3 -0.345 3.652 3.960 0.061 0.000 0.210 28 G C -0.808 174.105 174.900 0.022 0.000 1.005 28 G CA -0.273 44.864 45.100 0.060 0.000 0.634 28 G HN 0.436 8.789 8.290 0.106 0.000 0.496 29 I N -0.083 120.486 120.570 -0.002 0.000 2.945 29 I HA 0.372 4.535 4.170 -0.011 0.000 0.292 29 I C -2.069 174.041 176.117 -0.011 0.000 1.093 29 I CA -2.166 59.124 61.300 -0.017 0.000 1.336 29 I CB -0.162 37.811 38.000 -0.044 0.000 1.435 29 I HN -0.668 7.466 8.210 -0.012 0.069 0.593 30 P HA 0.275 4.693 4.420 -0.002 0.000 0.274 30 P C -0.072 177.222 177.300 -0.011 0.000 1.231 30 P CA -0.836 62.260 63.100 -0.006 0.000 0.790 30 P CB 1.098 32.795 31.700 -0.005 0.000 0.951 31 S N 1.177 116.872 115.700 -0.008 0.000 2.370 31 S HA -0.397 4.065 4.470 -0.014 0.000 0.226 31 S C 2.039 176.631 174.600 -0.012 0.000 1.033 31 S CA 3.501 61.695 58.200 -0.011 0.000 1.011 31 S CB -0.048 63.146 63.200 -0.009 0.000 0.852 31 S HN 0.362 8.670 8.310 -0.005 0.000 0.457 32 S N -0.490 115.203 115.700 -0.010 0.000 2.356 32 S HA -0.155 4.306 4.470 -0.016 0.000 0.223 32 S C 1.523 176.123 174.600 -0.000 0.000 1.032 32 S CA 3.166 61.360 58.200 -0.010 0.000 1.005 32 S CB -0.427 62.767 63.200 -0.010 0.000 0.867 32 S HN 0.164 8.468 8.310 -0.009 0.000 0.449 33 T N 3.431 117.984 114.554 -0.001 0.000 2.777 33 T HA -0.264 4.097 4.350 0.019 0.000 0.266 33 T C 1.343 176.044 174.700 0.002 0.000 1.040 33 T CA 3.672 65.774 62.100 0.004 0.000 1.141 33 T CB -0.498 68.363 68.868 -0.010 0.000 0.868 33 T HN -0.244 7.993 8.240 -0.006 0.000 0.444 34 A N 2.061 124.873 122.820 -0.015 0.000 1.908 34 A HA -0.420 3.873 4.320 -0.045 0.000 0.218 34 A C 1.972 179.559 177.584 0.005 0.000 1.181 34 A CA 3.249 55.271 52.037 -0.026 0.000 0.627 34 A CB -0.594 18.382 19.000 -0.040 0.000 0.818 34 A HN 0.445 8.519 8.150 -0.017 0.066 0.445 35 R N -2.053 118.454 120.500 0.013 0.000 2.081 35 R HA -0.351 4.006 4.340 0.028 0.000 0.235 35 R C 2.395 178.761 176.300 0.109 0.000 1.131 35 R CA 3.571 59.691 56.100 0.034 0.000 0.960 35 R CB -0.145 30.154 30.300 -0.002 0.000 0.856 35 R HN 0.014 8.285 8.270 0.001 0.000 0.436 36 L N -0.088 121.201 121.223 0.110 0.000 2.046 36 L HA -0.325 4.201 4.340 0.310 0.000 0.208 36 L C 1.617 178.653 176.870 0.277 0.000 1.077 36 L CA 3.507 58.480 54.840 0.223 0.000 0.747 36 L CB 0.015 42.166 42.059 0.153 0.000 0.896 36 L HN -0.398 7.870 8.230 0.062 0.000 0.432 37 c N -0.629 118.071 118.600 0.167 0.000 2.422 37 c HA -0.234 4.495 4.570 0.266 0.000 0.279 37 c C 2.383 176.579 174.090 0.177 0.000 1.305 37 c CA 3.906 60.327 56.329 0.154 0.000 1.757 37 c CB -2.690 39.809 42.510 -0.019 0.000 1.962 37 c HN 0.361 8.471 8.230 0.098 0.179 0.499 38 c N 1.091 119.771 118.600 0.133 0.000 2.507 38 c HA -0.041 4.634 4.570 0.080 -0.058 0.280 38 c C 1.866 176.035 174.090 0.132 0.000 1.345 38 c CA 2.706 59.097 56.329 0.103 0.000 1.736 38 c CB -1.796 40.748 42.510 0.056 0.000 2.060 38 c HN -0.103 8.075 8.230 0.122 0.125 0.498 39 F N 1.841 121.812 119.950 0.035 0.000 2.206 39 F HA -0.216 4.315 4.527 0.008 0.000 0.298 39 F C 0.978 176.787 175.800 0.014 0.000 1.090 39 F CA 2.892 60.903 58.000 0.019 0.000 1.323 39 F CB 0.235 39.243 39.000 0.014 0.000 1.028 39 F HN 0.207 8.598 8.300 0.325 0.104 0.492 40 R N -1.960 118.411 120.500 -0.214 0.000 2.072 40 R HA -0.109 3.782 4.340 -0.750 0.000 0.214 40 R C 1.745 177.857 176.300 -0.314 0.000 1.168 40 R CA 2.379 58.230 56.100 -0.416 0.000 1.020 40 R CB 0.364 30.569 30.300 -0.159 0.000 0.914 40 R HN -0.114 8.257 8.270 0.169 0.000 0.449 41 Y N -3.144 117.104 120.300 -0.086 0.000 2.286 41 Y HA -0.095 4.416 4.550 -0.064 0.000 0.293 41 Y C 1.007 176.873 175.900 -0.057 0.000 1.124 41 Y CA 0.738 58.802 58.100 -0.060 0.000 1.178 41 Y CB 0.623 39.065 38.460 -0.031 0.000 1.010 41 Y HN -0.702 7.817 8.280 0.399 0.000 0.536 42 G N -2.219 106.650 108.800 0.114 0.000 2.144 42 G HA2 -0.277 3.906 3.960 0.040 0.000 0.218 42 G HA3 -0.277 3.703 3.960 0.035 0.000 0.218 42 G C -1.032 173.906 174.900 0.064 0.000 0.988 42 G CA -0.455 44.679 45.100 0.057 0.000 0.659 42 G HN 0.064 8.276 8.290 0.150 0.169 0.522 43 D N -0.391 120.050 120.400 0.068 0.000 2.326 43 D HA 0.390 5.040 4.640 0.016 0.000 0.248 43 D C 0.246 176.532 176.300 -0.024 0.000 1.001 43 D CA -0.873 53.135 54.000 0.012 0.000 0.961 43 D CB 2.391 43.180 40.800 -0.018 0.000 1.183 43 D HN -0.391 8.046 8.370 0.112 0.000 0.502 44 c N -1.719 116.840 118.600 -0.068 0.000 4.454 44 c HA -0.305 4.168 4.570 -0.162 0.000 0.301 44 c C 0.800 174.856 174.090 -0.057 0.000 1.366 44 c CA -0.003 56.260 56.329 -0.111 0.000 2.016 44 c CB -3.194 39.232 42.510 -0.140 0.000 1.253 44 c HN 0.498 8.687 8.230 -0.067 0.000 0.770 45 c N -1.421 117.166 118.600 -0.021 0.000 2.684 45 c HA -0.107 4.413 4.570 -0.084 0.000 0.283 45 c C 0.421 174.405 174.090 -0.177 0.000 1.346 45 c CA 1.327 57.612 56.329 -0.072 0.000 1.707 45 c CB 0.686 43.201 42.510 0.009 0.000 2.137 45 c HN 0.222 8.458 8.230 0.010 0.000 0.544 46 H N 1.407 120.487 119.070 0.017 0.000 2.702 46 H HA 0.181 4.753 4.556 0.027 0.000 0.252 46 H C -0.522 174.830 175.328 0.040 0.000 1.493 46 H CA -0.107 55.957 56.048 0.027 0.000 1.273 46 H CB -1.636 28.143 29.762 0.028 0.000 1.537 46 H HN 0.001 8.395 8.280 0.189 0.000 0.547 47 L N 0.000 121.276 121.223 0.089 0.000 0.000 47 L HA 0.000 4.439 4.340 0.166 0.000 0.000 47 L CA 0.000 54.912 54.840 0.120 0.000 0.000 47 L CB 0.000 42.101 42.059 0.070 0.000 0.000 47 L HN 0.000 8.242 8.230 0.021 0.000 0.000