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 1fv5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLLKPARFM CLPCGIAFSS PSTLEAHQAY YCSHRI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N -1.173 114.530 115.700 0.004 0.000 4.130 2 S HA -0.319 4.151 4.470 -0.000 0.000 0.326 2 S C -0.821 173.781 174.600 0.003 0.000 1.851 2 S CA 2.309 60.510 58.200 0.002 0.000 4.216 2 S CB -0.164 63.037 63.200 0.002 0.000 0.301 2 S HN 0.100 8.412 8.310 0.003 0.000 0.455 3 L N -4.376 116.850 121.223 0.005 0.000 2.393 3 L HA 0.409 4.752 4.340 0.006 0.000 0.260 3 L C -0.272 176.602 176.870 0.007 0.000 1.002 3 L CA -0.137 54.706 54.840 0.005 0.000 0.818 3 L CB 1.816 43.877 42.059 0.004 0.000 1.369 3 L HN -0.124 8.080 8.230 0.005 0.029 0.412 4 L N -0.925 120.303 121.223 0.008 0.000 4.040 4 L HA -0.278 4.067 4.340 0.009 0.000 0.410 4 L C -1.311 175.565 176.870 0.010 0.000 1.187 4 L CA 1.304 56.149 54.840 0.008 0.000 0.956 4 L CB -1.002 41.061 42.059 0.007 0.000 2.022 4 L HN 0.786 9.021 8.230 0.008 0.000 0.897 5 K N -1.025 119.382 120.400 0.012 0.000 2.664 5 K HA 0.271 4.600 4.320 0.016 0.000 0.298 5 K C -1.933 174.678 176.600 0.019 0.000 1.152 5 K CA -1.439 54.857 56.287 0.015 0.000 1.038 5 K CB 1.841 34.350 32.500 0.014 0.000 1.342 5 K HN -0.359 7.872 8.250 0.011 0.027 0.496 6 P HA 0.114 4.549 4.420 0.025 0.000 0.271 6 P C -0.845 176.482 177.300 0.045 0.000 1.216 6 P CA 0.121 63.240 63.100 0.032 0.000 0.771 6 P CB 0.619 32.341 31.700 0.037 0.000 0.864 7 A N 2.626 125.471 122.820 0.041 0.000 2.579 7 A HA 0.053 4.433 4.320 0.100 0.000 0.254 7 A C -1.150 176.443 177.584 0.016 0.000 0.873 7 A CA 0.112 52.183 52.037 0.056 0.000 1.106 7 A CB 0.953 19.974 19.000 0.035 0.000 1.222 7 A HN 0.114 8.279 8.150 0.024 0.000 0.470 8 R N -0.127 120.375 120.500 0.004 0.000 2.515 8 R HA 0.309 4.432 4.340 -0.362 0.000 0.291 8 R C -1.577 174.695 176.300 -0.047 0.000 1.046 8 R CA -0.406 55.605 56.100 -0.149 0.000 0.914 8 R CB 1.516 31.742 30.300 -0.124 0.000 1.191 8 R HN -0.182 8.117 8.270 0.049 0.000 0.435 9 F N 1.978 121.950 119.950 0.037 0.000 2.366 9 F HA 0.301 4.867 4.527 0.065 0.000 0.328 9 F C -1.851 174.005 175.800 0.094 0.000 1.180 9 F CA -1.615 56.426 58.000 0.069 0.000 1.232 9 F CB -0.719 38.324 39.000 0.071 0.000 1.513 9 F HN 0.408 7.963 8.300 -1.242 0.000 0.540 10 M N 2.235 121.878 119.600 0.071 0.000 2.319 10 M HA 0.145 4.786 4.480 0.065 -0.123 0.265 10 M C -2.125 174.180 176.300 0.008 0.000 1.038 10 M CA 0.482 55.794 55.300 0.019 0.000 0.946 10 M CB 2.781 35.328 32.600 -0.088 0.000 1.984 10 M HN -0.246 8.076 8.290 0.053 0.000 0.482 11 C N 9.064 128.356 119.300 -0.013 0.000 2.145 11 C HA 0.382 4.867 4.460 0.042 0.000 0.374 11 C C 0.875 175.862 174.990 -0.005 0.000 1.035 11 C CA -1.256 57.763 59.018 0.002 0.000 1.431 11 C CB -1.886 25.832 27.740 -0.036 0.000 1.789 11 C HN 0.693 8.887 8.230 -0.060 0.000 0.483 12 L N 7.231 128.455 121.223 0.000 0.000 2.013 12 L HA -0.260 4.069 4.340 -0.017 0.000 0.212 12 L C -1.194 175.687 176.870 0.017 0.000 1.073 12 L CA 4.365 59.204 54.840 -0.003 0.000 0.753 12 L CB -2.654 39.402 42.059 -0.006 0.000 0.890 12 L HN 0.103 8.334 8.230 0.002 0.000 0.432 13 P HA -0.132 4.312 4.420 0.039 0.000 0.226 13 P C -0.608 176.734 177.300 0.070 0.000 1.146 13 P CA 1.387 64.519 63.100 0.054 0.000 0.773 13 P CB -0.232 31.509 31.700 0.070 0.000 0.772 14 C N -5.554 113.793 119.300 0.077 0.000 2.964 14 C HA 0.237 4.759 4.460 0.102 0.000 0.358 14 C C 0.898 175.910 174.990 0.037 0.000 1.289 14 C CA 0.435 59.511 59.018 0.095 0.000 1.856 14 C CB 1.993 29.846 27.740 0.187 0.000 2.488 14 C HN 0.029 8.096 8.230 0.060 0.199 0.604 15 G N 0.593 109.391 108.800 -0.003 0.000 2.171 15 G HA2 -0.390 3.551 3.960 -0.032 0.000 0.238 15 G HA3 -0.390 3.561 3.960 -0.014 0.000 0.238 15 G C -0.923 173.933 174.900 -0.075 0.000 1.039 15 G CA 0.480 45.563 45.100 -0.029 0.000 0.759 15 G HN 0.401 8.489 8.290 -0.001 0.201 0.501 16 I N 0.630 121.117 120.570 -0.138 0.000 2.439 16 I HA 0.117 4.155 4.170 -0.220 0.000 0.283 16 I C -1.769 174.139 176.117 -0.349 0.000 1.023 16 I CA -0.819 60.317 61.300 -0.275 0.000 1.100 16 I CB 1.408 39.174 38.000 -0.390 0.000 1.238 16 I HN -0.772 7.364 8.210 -0.122 0.000 0.445 17 A N 7.223 129.894 122.820 -0.248 0.000 2.302 17 A HA 0.183 4.460 4.320 -0.071 0.000 0.295 17 A C -1.062 176.440 177.584 -0.136 0.000 1.235 17 A CA -0.620 51.342 52.037 -0.125 0.000 0.876 17 A CB 0.148 19.127 19.000 -0.035 0.000 1.133 17 A HN 0.290 8.319 8.150 -0.201 0.000 0.533 18 F N 4.286 124.284 119.950 0.081 0.000 2.190 18 F HA 0.100 4.622 4.527 -0.008 0.000 0.286 18 F C 0.479 176.357 175.800 0.129 0.000 1.025 18 F CA -0.117 57.922 58.000 0.064 0.000 1.135 18 F CB 1.252 40.266 39.000 0.025 0.000 1.748 18 F HN -0.298 8.161 8.300 0.264 0.000 0.542 19 S N -0.228 115.578 115.700 0.177 0.000 3.078 19 S HA 0.127 4.186 4.470 -0.685 0.000 0.248 19 S C -1.434 172.922 174.600 -0.407 0.000 0.857 19 S CA 0.040 58.074 58.200 -0.277 0.000 1.139 19 S CB 0.289 63.416 63.200 -0.121 0.000 1.186 19 S HN 0.070 8.550 8.310 0.283 0.000 0.567 20 S N 0.171 115.699 115.700 -0.287 0.000 2.560 20 S HA 0.340 4.631 4.470 -0.300 0.000 0.283 20 S C -1.932 172.585 174.600 -0.139 0.000 1.141 20 S CA -1.749 56.312 58.200 -0.231 0.000 0.902 20 S CB 1.217 64.323 63.200 -0.156 0.000 1.104 20 S HN -0.508 7.732 8.310 -0.115 0.000 0.454 21 P HA -0.058 4.379 4.420 0.028 0.000 0.214 21 P C 1.081 178.338 177.300 -0.072 0.000 1.162 21 P CA 2.263 65.346 63.100 -0.029 0.000 0.879 21 P CB 0.497 32.192 31.700 -0.009 0.000 0.786 22 S N -1.920 113.729 115.700 -0.084 0.000 2.400 22 S HA -0.258 4.173 4.470 -0.066 0.000 0.232 22 S C 1.735 176.246 174.600 -0.148 0.000 1.025 22 S CA 3.762 61.909 58.200 -0.089 0.000 0.993 22 S CB -0.759 62.398 63.200 -0.072 0.000 0.808 22 S HN 0.300 8.563 8.310 -0.078 0.000 0.478 23 T N 3.348 117.769 114.554 -0.222 0.000 2.821 23 T HA -0.291 3.871 4.350 -0.314 0.000 0.267 23 T C 1.335 175.653 174.700 -0.638 0.000 1.046 23 T CA 3.792 65.647 62.100 -0.408 0.000 1.139 23 T CB -0.364 68.241 68.868 -0.439 0.000 0.871 23 T HN -0.047 7.966 8.240 -0.187 0.115 0.454 24 L N 0.185 121.126 121.223 -0.470 0.000 2.042 24 L HA -0.442 3.564 4.340 -0.557 0.000 0.210 24 L C 1.744 178.530 176.870 -0.140 0.000 1.076 24 L CA 3.150 57.794 54.840 -0.327 0.000 0.749 24 L CB -1.142 40.874 42.059 -0.072 0.000 0.893 24 L HN -0.613 7.321 8.230 -0.308 0.111 0.432 25 E N -0.746 119.393 120.200 -0.100 0.000 2.204 25 E HA -0.336 4.015 4.350 0.001 0.000 0.195 25 E C 2.096 178.684 176.600 -0.020 0.000 0.990 25 E CA 3.262 59.642 56.400 -0.033 0.000 0.821 25 E CB -0.172 29.512 29.700 -0.026 0.000 0.750 25 E HN -0.507 7.782 8.360 -0.118 0.000 0.477 26 A N -1.922 120.849 122.820 -0.082 0.000 1.930 26 A HA -0.179 4.150 4.320 0.016 0.000 0.217 26 A C 1.951 179.560 177.584 0.042 0.000 1.175 26 A CA 2.759 54.773 52.037 -0.037 0.000 0.627 26 A CB -0.877 18.059 19.000 -0.107 0.000 0.815 26 A HN -0.784 7.117 8.150 -0.164 0.151 0.443 27 H N 0.008 119.005 119.070 -0.121 0.000 2.307 27 H HA -0.242 4.432 4.556 0.195 0.000 0.303 27 H C 2.428 177.847 175.328 0.152 0.000 1.073 27 H CA 3.695 59.788 56.048 0.076 0.000 1.338 27 H CB 0.272 30.102 29.762 0.114 0.000 1.389 27 H HN -0.303 7.804 8.280 -0.119 0.101 0.503 28 Q N -2.383 117.492 119.800 0.125 0.000 2.364 28 Q HA -0.304 4.045 4.340 0.014 0.000 0.207 28 Q C 1.050 177.049 176.000 -0.002 0.000 0.970 28 Q CA 2.576 58.410 55.803 0.051 0.000 0.888 28 Q CB 0.018 28.807 28.738 0.084 0.000 0.951 28 Q HN 0.249 8.620 8.270 0.168 0.000 0.469 29 A N -1.988 120.862 122.820 0.050 0.000 1.840 29 A HA -0.137 4.215 4.320 0.053 0.000 0.214 29 A C -0.074 177.553 177.584 0.072 0.000 1.198 29 A CA 2.379 54.483 52.037 0.113 0.000 0.608 29 A CB 0.453 19.582 19.000 0.216 0.000 0.839 29 A HN -0.522 7.567 8.150 0.071 0.105 0.443 30 Y N -7.409 112.879 120.300 -0.019 0.000 2.825 30 Y HA 0.155 4.652 4.550 -0.088 0.000 0.259 30 Y C -0.283 175.563 175.900 -0.090 0.000 1.113 30 Y CA 0.056 58.123 58.100 -0.055 0.000 1.241 30 Y CB 1.974 40.418 38.460 -0.027 0.000 1.331 30 Y HN -0.710 7.723 8.280 0.255 0.000 0.570 31 Y N -0.285 119.933 120.300 -0.136 0.000 2.422 31 Y HA 0.045 4.524 4.550 -0.118 0.000 0.291 31 Y C -0.340 175.290 175.900 -0.451 0.000 1.144 31 Y CA 2.738 60.689 58.100 -0.248 0.000 1.208 31 Y CB 2.684 41.035 38.460 -0.181 0.000 1.195 31 Y HN -0.085 8.138 8.280 0.065 0.096 0.535 32 C N 2.170 121.171 119.300 -0.499 0.000 2.520 32 C HA -0.020 4.300 4.460 -0.233 0.000 0.369 32 C C -0.370 174.523 174.990 -0.162 0.000 1.244 32 C CA -0.138 58.689 59.018 -0.320 0.000 1.677 32 C CB -2.833 24.802 27.740 -0.174 0.000 2.324 32 C HN 0.269 8.098 8.230 -0.483 0.112 0.557 33 S N 5.503 121.136 115.700 -0.112 0.000 3.085 33 S HA -0.359 4.127 4.470 0.027 0.000 0.635 33 S C -1.280 173.219 174.600 -0.168 0.000 2.922 33 S CA 1.361 59.538 58.200 -0.038 0.000 3.129 33 S CB -0.247 62.979 63.200 0.043 0.000 0.332 33 S HN 0.259 8.517 8.310 -0.087 0.000 1.789 34 H N 0.474 119.492 119.070 -0.088 0.000 2.638 34 H HA 0.171 4.642 4.556 -0.141 0.000 0.242 34 H C -1.428 173.826 175.328 -0.123 0.000 1.610 34 H CA -0.784 55.198 56.048 -0.110 0.000 1.275 34 H CB -0.944 28.773 29.762 -0.076 0.000 1.583 34 H HN 0.175 8.635 8.280 0.300 0.000 0.556 35 R N 4.689 125.126 120.500 -0.105 0.000 2.347 35 R HA 0.091 4.399 4.340 -0.053 0.000 0.304 35 R C -0.796 175.417 176.300 -0.145 0.000 1.072 35 R CA -0.193 55.842 56.100 -0.108 0.000 0.980 35 R CB 0.397 30.623 30.300 -0.124 0.000 0.986 35 R HN -0.185 7.975 8.270 -0.184 0.000 0.448 36 I N 0.000 120.521 120.570 -0.081 0.000 2.984 36 I HA 0.000 4.107 4.170 -0.104 0.000 0.288 36 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 36 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 36 I HN 0.000 8.178 8.210 -0.053 0.000 0.494