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 4ifm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 V N -1.011 118.903 119.914 0.001 0.000 3.131 2 V HA 0.597 4.720 4.120 0.005 0.000 0.276 2 V C -1.794 174.300 176.094 0.001 0.000 1.961 2 V CA -0.281 62.019 62.300 0.001 0.000 0.937 2 V CB 1.111 32.934 31.823 0.001 0.000 1.272 2 V HN 1.489 nan 8.190 nan 0.000 0.445 3 I N 2.138 122.709 120.570 0.001 0.000 2.673 3 I HA 0.157 4.330 4.170 0.005 0.000 0.258 3 I C -1.288 174.830 176.117 0.001 0.000 1.484 3 I CA -0.358 60.943 61.300 0.001 0.000 1.304 3 I CB 1.222 39.222 38.000 0.001 0.000 1.676 3 I HN 0.646 nan 8.210 nan 0.000 0.403 4 D N 5.537 125.938 120.400 0.001 0.000 2.489 4 D HA 0.084 4.727 4.640 0.005 0.000 0.237 4 D C 0.534 176.835 176.300 0.001 0.000 1.212 4 D CA 0.385 54.386 54.000 0.001 0.000 1.058 4 D CB 0.712 41.513 40.800 0.001 0.000 1.098 4 D HN 0.358 nan 8.370 nan 0.000 0.509 5 T N 0.672 115.226 114.554 0.001 0.000 3.341 5 T HA 0.067 4.420 4.350 0.005 0.000 0.234 5 T C 1.485 176.186 174.700 0.001 0.000 0.890 5 T CA -0.132 61.968 62.100 0.001 0.000 0.952 5 T CB 0.135 69.003 68.868 0.001 0.000 1.146 5 T HN 0.133 nan 8.240 nan 0.000 0.591 6 S N 0.946 116.647 115.700 0.001 0.000 2.483 6 S HA 0.173 4.645 4.470 0.005 0.000 0.221 6 S C 2.384 176.985 174.600 0.002 0.000 1.030 6 S CA 0.099 58.300 58.200 0.001 0.000 0.925 6 S CB 0.092 63.292 63.200 0.001 0.000 0.795 6 S HN 0.619 nan 8.310 nan 0.000 0.511 7 A N 1.226 124.047 122.820 0.002 0.000 2.168 7 A HA 0.161 4.484 4.320 0.005 0.000 0.215 7 A C 1.994 179.580 177.584 0.002 0.000 1.152 7 A CA 0.633 52.671 52.037 0.002 0.000 0.716 7 A CB -0.491 18.510 19.000 0.002 0.000 0.794 7 A HN 0.313 nan 8.150 nan 0.000 0.465 8 V N -0.125 119.791 119.914 0.002 0.000 2.283 8 V HA -0.200 3.923 4.120 0.005 0.000 0.239 8 V C 2.251 178.346 176.094 0.002 0.000 1.035 8 V CA 1.875 64.176 62.300 0.002 0.000 1.018 8 V CB -0.849 30.976 31.823 0.002 0.000 0.658 8 V HN 0.655 nan 8.190 nan 0.000 0.459 9 E N 1.175 121.376 120.200 0.002 0.000 2.132 9 E HA -0.331 4.022 4.350 0.005 0.000 0.218 9 E C 2.230 178.831 176.600 0.002 0.000 1.058 9 E CA 2.330 58.731 56.400 0.002 0.000 0.882 9 E CB -0.472 29.229 29.700 0.002 0.000 0.774 9 E HN 0.738 nan 8.360 nan 0.000 0.467 10 S N 1.460 117.162 115.700 0.002 0.000 2.380 10 S HA -0.156 4.317 4.470 0.005 0.000 0.213 10 S C 2.383 176.985 174.600 0.004 0.000 1.037 10 S CA 1.013 59.215 58.200 0.003 0.000 1.034 10 S CB -0.856 62.346 63.200 0.003 0.000 1.022 10 S HN 0.381 nan 8.310 nan 0.000 0.418 11 A N 1.795 124.617 122.820 0.004 0.000 1.985 11 A HA -0.161 4.162 4.320 0.005 0.000 0.223 11 A C 2.283 179.870 177.584 0.005 0.000 1.189 11 A CA 2.055 54.095 52.037 0.004 0.000 0.658 11 A CB -1.191 17.811 19.000 0.004 0.000 0.820 11 A HN 0.661 nan 8.150 nan 0.000 0.464 12 I N -1.209 119.364 120.570 0.004 0.000 2.353 12 I HA -0.181 3.992 4.170 0.005 0.000 0.248 12 I C 2.559 178.679 176.117 0.005 0.000 1.119 12 I CA 1.619 62.922 61.300 0.004 0.000 1.417 12 I CB -0.588 37.414 38.000 0.003 0.000 1.078 12 I HN 0.294 nan 8.210 nan 0.000 0.421 13 T N 0.538 115.094 114.554 0.004 0.000 2.665 13 T HA -0.207 4.146 4.350 0.005 0.000 0.268 13 T C 1.438 176.141 174.700 0.006 0.000 1.035 13 T CA 1.730 63.833 62.100 0.004 0.000 1.151 13 T CB -0.365 68.505 68.868 0.003 0.000 0.862 13 T HN 0.360 nan 8.240 nan 0.000 0.438 14 D N 0.915 121.319 120.400 0.007 0.000 2.149 14 D HA -0.064 4.579 4.640 0.005 0.000 0.198 14 D C 2.368 178.675 176.300 0.011 0.000 0.990 14 D CA 1.236 55.241 54.000 0.009 0.000 0.839 14 D CB -0.830 39.976 40.800 0.009 0.000 0.948 14 D HN 0.504 nan 8.370 nan 0.000 0.460 15 G N 0.956 109.761 108.800 0.009 0.000 2.440 15 G HA2 -0.318 3.645 3.960 0.005 0.000 0.218 15 G HA3 -0.318 3.645 3.960 0.005 0.000 0.218 15 G C 1.601 176.508 174.900 0.011 0.000 1.154 15 G CA 0.752 45.858 45.100 0.010 0.000 0.767 15 G HN 0.317 nan 8.290 nan 0.000 0.552 16 Q N -0.065 119.740 119.800 0.008 0.000 2.046 16 Q HA 0.038 4.381 4.340 0.005 0.000 0.200 16 Q C 2.903 178.908 176.000 0.008 0.000 0.975 16 Q CA 0.935 56.742 55.803 0.007 0.000 0.836 16 Q CB -0.498 28.242 28.738 0.004 0.000 0.896 16 Q HN 0.425 nan 8.270 nan 0.000 0.428 17 G N 1.617 110.422 108.800 0.009 0.000 2.513 17 G HA2 -0.310 3.653 3.960 0.005 0.000 0.219 17 G HA3 -0.310 3.653 3.960 0.005 0.000 0.219 17 G C 0.990 175.901 174.900 0.019 0.000 1.160 17 G CA 1.389 46.495 45.100 0.010 0.000 0.767 17 G HN 0.251 nan 8.290 nan 0.000 0.571 18 D N 0.119 120.534 120.400 0.025 0.000 2.224 18 D HA 0.009 4.652 4.640 0.005 0.000 0.205 18 D C 2.553 178.879 176.300 0.044 0.000 0.965 18 D CA 0.595 54.619 54.000 0.039 0.000 0.852 18 D CB -0.118 40.702 40.800 0.035 0.000 0.947 18 D HN 0.331 nan 8.370 nan 0.000 0.494 19 M N 0.249 119.867 119.600 0.029 0.000 2.476 19 M HA -0.046 4.437 4.480 0.005 0.000 0.262 19 M C 1.775 178.088 176.300 0.022 0.000 1.079 19 M CA 0.776 56.092 55.300 0.027 0.000 1.104 19 M CB 0.271 32.882 32.600 0.018 0.000 1.409 19 M HN -0.224 nan 8.290 nan 0.000 0.467 20 K N 0.156 120.564 120.400 0.012 0.000 2.167 20 K HA 0.112 4.435 4.320 0.005 0.000 0.203 20 K C 2.058 178.647 176.600 -0.018 0.000 1.052 20 K CA 1.272 57.553 56.287 -0.010 0.000 0.956 20 K CB -0.477 32.010 32.500 -0.021 0.000 0.735 20 K HN 0.302 nan 8.250 nan 0.000 0.451 21 A N 1.627 124.461 122.820 0.024 0.000 1.841 21 A HA -0.106 4.217 4.320 0.005 0.000 0.214 21 A C 2.301 180.006 177.584 0.201 0.000 1.195 21 A CA 1.225 53.315 52.037 0.088 0.000 0.611 21 A CB -0.654 18.463 19.000 0.196 0.000 0.835 21 A HN 0.149 nan 8.150 nan 0.000 0.443 22 I N 0.145 120.810 120.570 0.157 0.000 2.163 22 I HA -0.204 3.969 4.170 0.005 0.000 0.243 22 I C 2.686 178.864 176.117 0.101 0.000 1.085 22 I CA 1.333 62.716 61.300 0.139 0.000 1.347 22 I CB -0.635 37.412 38.000 0.078 0.000 1.044 22 I HN 0.373 nan 8.210 nan 0.000 0.408 23 G N 0.182 109.014 108.800 0.054 0.000 2.442 23 G HA2 -0.164 3.799 3.960 0.005 0.000 0.219 23 G HA3 -0.164 3.799 3.960 0.005 0.000 0.219 23 G C 1.638 176.544 174.900 0.010 0.000 1.141 23 G CA 0.951 46.067 45.100 0.026 0.000 0.763 23 G HN 0.520 nan 8.290 nan 0.000 0.554 24 G N -0.159 108.626 108.800 -0.024 0.000 2.518 24 G HA2 -0.025 3.938 3.960 0.005 0.000 0.213 24 G HA3 -0.025 3.938 3.960 0.005 0.000 0.213 24 G C 1.489 176.378 174.900 -0.018 0.000 1.226 24 G CA 0.622 45.673 45.100 -0.081 0.000 0.822 24 G HN 0.306 nan 8.290 nan 0.000 0.546 25 Y N 0.950 121.252 120.300 0.002 0.000 2.219 25 Y HA -0.166 4.387 4.550 0.004 0.000 0.283 25 Y C 2.671 178.573 175.900 0.003 0.000 1.191 25 Y CA 0.975 59.076 58.100 0.002 0.000 1.199 25 Y CB -0.428 38.033 38.460 0.002 0.000 0.972 25 Y HN 0.130 nan 8.280 nan 0.000 0.527 26 I N -1.340 119.326 120.570 0.161 0.000 2.179 26 I HA -0.303 3.870 4.170 0.005 0.000 0.242 26 I C 2.193 178.349 176.117 0.064 0.000 1.088 26 I CA 1.188 62.542 61.300 0.091 0.000 1.357 26 I CB -0.465 37.573 38.000 0.064 0.000 1.051 26 I HN 0.026 nan 8.210 nan 0.000 0.409 27 V N 0.867 120.810 119.914 0.049 0.000 2.407 27 V HA -0.223 3.900 4.120 0.005 0.000 0.248 27 V C 2.529 178.644 176.094 0.036 0.000 1.055 27 V CA 2.037 64.356 62.300 0.031 0.000 1.049 27 V CB -1.218 30.612 31.823 0.013 0.000 0.662 27 V HN 0.602 nan 8.190 nan 0.000 0.455 28 G N -0.324 108.508 108.800 0.053 0.000 2.475 28 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 28 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 28 G C 1.552 176.483 174.900 0.052 0.000 1.125 28 G CA 1.037 46.172 45.100 0.058 0.000 0.755 28 G HN 0.645 nan 8.290 nan 0.000 0.565 29 A N -0.565 122.287 122.820 0.054 0.000 2.178 29 A HA 0.443 4.766 4.320 0.005 0.000 0.211 29 A C 2.044 179.647 177.584 0.032 0.000 1.157 29 A CA 0.406 52.467 52.037 0.040 0.000 0.780 29 A CB -0.021 19.002 19.000 0.038 0.000 0.828 29 A HN 0.285 nan 8.150 nan 0.000 0.476 30 L N -1.002 120.240 121.223 0.030 0.000 2.509 30 L HA 0.048 4.391 4.340 0.005 0.000 0.222 30 L C 2.068 178.952 176.870 0.023 0.000 1.123 30 L CA 0.626 55.481 54.840 0.025 0.000 0.856 30 L CB 0.242 42.314 42.059 0.022 0.000 0.985 30 L HN 0.192 nan 8.230 nan 0.000 0.456 31 V N -0.712 119.216 119.914 0.024 0.000 2.446 31 V HA -0.170 3.953 4.120 0.005 0.000 0.244 31 V C 2.223 178.331 176.094 0.024 0.000 1.039 31 V CA 1.341 63.653 62.300 0.021 0.000 1.045 31 V CB -0.201 31.634 31.823 0.019 0.000 0.681 31 V HN 0.267 nan 8.190 nan 0.000 0.459 32 I N -0.301 120.285 120.570 0.026 0.000 2.163 32 I HA -0.258 3.915 4.170 0.005 0.000 0.243 32 I C 2.465 178.600 176.117 0.030 0.000 1.085 32 I CA 1.375 62.691 61.300 0.027 0.000 1.347 32 I CB -0.443 37.572 38.000 0.026 0.000 1.044 32 I HN 0.238 nan 8.210 nan 0.000 0.408 33 L N 0.755 121.996 121.223 0.031 0.000 1.970 33 L HA -0.266 4.077 4.340 0.005 0.000 0.212 33 L C 2.954 179.849 176.870 0.041 0.000 1.071 33 L CA 2.337 57.198 54.840 0.036 0.000 0.751 33 L CB -1.572 40.507 42.059 0.032 0.000 0.889 33 L HN 0.302 nan 8.230 nan 0.000 0.432 34 A N -0.121 122.718 122.820 0.031 0.000 1.863 34 A HA -0.251 4.072 4.320 0.005 0.000 0.218 34 A C 2.379 179.980 177.584 0.027 0.000 1.233 34 A CA 2.775 54.828 52.037 0.026 0.000 0.655 34 A CB -1.172 17.839 19.000 0.017 0.000 0.839 34 A HN 0.243 nan 8.150 nan 0.000 0.454 35 V N -0.235 119.694 119.914 0.026 0.000 2.332 35 V HA -0.246 3.877 4.120 0.005 0.000 0.248 35 V C 3.006 179.123 176.094 0.040 0.000 1.055 35 V CA 2.070 64.385 62.300 0.025 0.000 1.038 35 V CB -1.274 30.562 31.823 0.021 0.000 0.651 35 V HN 0.685 nan 8.190 nan 0.000 0.450 36 A N 0.128 122.977 122.820 0.049 0.000 2.186 36 A HA -0.057 4.266 4.320 0.005 0.000 0.219 36 A C 2.212 179.868 177.584 0.120 0.000 1.159 36 A CA 1.692 53.771 52.037 0.070 0.000 0.680 36 A CB -0.742 18.292 19.000 0.058 0.000 0.787 36 A HN 0.577 nan 8.150 nan 0.000 0.467 37 G N -1.113 107.747 108.800 0.100 0.000 2.662 37 G HA2 0.176 4.139 3.960 0.005 0.000 0.212 37 G HA3 0.176 4.139 3.960 0.005 0.000 0.212 37 G C 1.391 176.291 174.900 -0.000 0.000 1.141 37 G CA 0.424 45.593 45.100 0.114 0.000 0.797 37 G HN 0.406 nan 8.290 nan 0.000 0.531 38 L N 0.061 121.285 121.223 0.002 0.000 2.068 38 L HA 0.159 4.502 4.340 0.005 0.000 0.204 38 L C 2.705 179.563 176.870 -0.020 0.000 1.076 38 L CA 0.558 55.380 54.840 -0.031 0.000 0.753 38 L CB -0.275 41.777 42.059 -0.012 0.000 0.910 38 L HN 0.124 nan 8.230 nan 0.000 0.439 39 I N -0.791 119.795 120.570 0.027 0.000 2.179 39 I HA -0.351 3.822 4.170 0.005 0.000 0.242 39 I C 2.661 178.836 176.117 0.097 0.000 1.088 39 I CA 1.397 62.727 61.300 0.049 0.000 1.357 39 I CB -0.466 37.569 38.000 0.058 0.000 1.051 39 I HN 0.277 nan 8.210 nan 0.000 0.409 40 Y N 1.650 121.951 120.300 0.002 0.000 2.151 40 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 40 Y C 2.472 178.373 175.900 0.002 0.000 1.166 40 Y CA 1.614 59.715 58.100 0.002 0.000 1.163 40 Y CB -1.002 37.459 38.460 0.002 0.000 0.974 40 Y HN 0.039 nan 8.280 nan 0.000 0.511 41 S N 0.015 115.533 115.700 -0.304 0.000 2.489 41 S HA -0.077 4.396 4.470 0.005 0.000 0.228 41 S C 1.837 176.365 174.600 -0.119 0.000 0.995 41 S CA 0.978 58.969 58.200 -0.348 0.000 0.934 41 S CB -0.354 62.620 63.200 -0.376 0.000 0.771 41 S HN 0.552 nan 8.310 nan 0.000 0.522 42 M N 1.760 121.332 119.600 -0.048 0.000 2.098 42 M HA 0.120 4.603 4.480 0.005 0.000 0.262 42 M C 1.651 177.957 176.300 0.009 0.000 1.072 42 M CA 1.535 56.825 55.300 -0.016 0.000 1.133 42 M CB -0.739 31.860 32.600 -0.001 0.000 1.344 42 M HN 0.216 nan 8.290 nan 0.000 0.414 43 L N 0.018 121.266 121.223 0.042 0.000 1.989 43 L HA -0.235 4.108 4.340 0.005 0.000 0.211 43 L C 2.642 179.547 176.870 0.059 0.000 1.071 43 L CA 2.063 56.937 54.840 0.056 0.000 0.749 43 L CB -0.872 41.236 42.059 0.081 0.000 0.890 43 L HN 0.416 nan 8.230 nan 0.000 0.431 44 R N 0.653 121.206 120.500 0.088 0.000 2.241 44 R HA -0.201 4.142 4.340 0.005 0.000 0.224 44 R C 2.069 178.389 176.300 0.033 0.000 1.101 44 R CA 1.408 57.558 56.100 0.083 0.000 0.995 44 R CB -0.292 30.097 30.300 0.148 0.000 0.870 44 R HN 0.339 nan 8.270 nan 0.000 0.463 45 K N 0.636 121.042 120.400 0.009 0.000 1.984 45 K HA -0.014 4.309 4.320 0.005 0.000 0.209 45 K C 0.495 177.097 176.600 0.003 0.000 1.046 45 K CA 1.378 57.662 56.287 -0.005 0.000 0.934 45 K CB 0.020 32.509 32.500 -0.018 0.000 0.717 45 K HN 0.282 nan 8.250 nan 0.000 0.438 46 A N 0.000 122.824 122.820 0.007 0.000 2.254 46 A HA 0.000 4.323 4.320 0.005 0.000 0.244 46 A CA 0.000 52.042 52.037 0.008 0.000 0.836 46 A CB 0.000 19.003 19.000 0.004 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486