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 2rf0_1_B DATA FIRST_RESID 17 DATA SEQUENCE AGPVWTAVFD YEAAGDEELT LRRGDRVQVL SQDXXXXXXE GWWTGQLPSG DATA SEQUENCE RVGVFPSNYV AP 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.598 177.584 0.024 0.000 1.274 17 A CA 0.000 52.048 52.037 0.018 0.000 0.836 17 A CB 0.000 19.014 19.000 0.023 0.000 0.831 18 G N -0.024 108.796 108.800 0.034 0.000 2.677 18 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 18 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 18 G C -3.327 171.612 174.900 0.066 0.000 1.435 18 G CA -0.585 44.544 45.100 0.048 0.000 0.826 18 G HN 0.410 nan 8.290 nan 0.000 0.491 19 P HA 0.400 nan 4.420 nan 0.000 0.271 19 P C -0.623 176.797 177.300 0.199 0.000 1.218 19 P CA -0.254 62.913 63.100 0.113 0.000 0.780 19 P CB 1.666 33.468 31.700 0.170 0.000 0.901 20 V N 3.317 123.300 119.914 0.114 0.000 2.409 20 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 20 V C -0.505 175.666 176.094 0.127 0.000 1.020 20 V CA -0.326 62.071 62.300 0.161 0.000 0.848 20 V CB 0.861 32.726 31.823 0.071 0.000 0.990 20 V HN 0.560 nan 8.190 nan 0.000 0.430 21 W N 1.907 123.247 121.300 0.068 0.000 2.647 21 W HA 0.688 5.349 4.660 0.000 0.000 0.353 21 W C 0.266 176.799 176.519 0.023 0.000 1.080 21 W CA -0.643 56.750 57.345 0.080 0.000 1.208 21 W CB 1.415 30.981 29.460 0.176 0.000 1.396 21 W HN 0.335 nan 8.180 nan 0.000 0.573 22 T N 1.998 116.701 114.554 0.248 0.000 2.771 22 T HA 0.585 4.935 4.350 -0.000 0.000 0.281 22 T C -0.066 174.693 174.700 0.099 0.000 0.982 22 T CA -0.558 61.609 62.100 0.112 0.000 0.978 22 T CB 0.965 69.861 68.868 0.046 0.000 0.930 22 T HN 0.530 nan 8.240 nan 0.000 0.447 23 A N 2.579 125.423 122.820 0.040 0.000 2.492 23 A HA 0.369 4.689 4.320 -0.000 0.000 0.254 23 A C 1.413 178.979 177.584 -0.029 0.000 1.091 23 A CA -0.405 51.648 52.037 0.026 0.000 0.768 23 A CB -0.115 18.892 19.000 0.013 0.000 1.028 23 A HN 0.951 nan 8.150 nan 0.000 0.498 24 V N 0.206 120.059 119.914 -0.101 0.000 3.523 24 V HA 0.446 4.566 4.120 -0.000 0.000 0.255 24 V C 0.204 175.888 176.094 -0.684 0.000 1.226 24 V CA 0.257 62.316 62.300 -0.401 0.000 1.092 24 V CB -0.902 30.605 31.823 -0.525 0.000 0.817 24 V HN 0.544 nan 8.190 nan 0.000 0.458 25 F N 0.358 120.341 119.950 0.055 0.000 2.576 25 F HA 0.654 5.183 4.527 0.003 0.000 0.313 25 F C -0.260 175.683 175.800 0.238 0.000 1.078 25 F CA -1.147 56.901 58.000 0.078 0.000 0.921 25 F CB 1.215 40.161 39.000 -0.090 0.000 1.232 25 F HN -0.170 nan 8.300 nan 0.000 0.459 26 D N 1.244 121.874 120.400 0.383 0.000 2.424 26 D HA 0.035 4.674 4.640 -0.000 0.000 0.244 26 D C -1.113 175.437 176.300 0.417 0.000 1.134 26 D CA 0.600 54.777 54.000 0.296 0.000 0.881 26 D CB 0.683 41.587 40.800 0.174 0.000 1.191 26 D HN 0.430 nan 8.370 nan 0.000 0.445 27 Y N 0.403 120.769 120.300 0.111 0.000 2.406 27 Y HA 0.252 4.801 4.550 -0.002 0.000 0.340 27 Y C -0.834 175.036 175.900 -0.049 0.000 0.975 27 Y CA -0.664 57.381 58.100 -0.092 0.000 1.056 27 Y CB 1.467 39.620 38.460 -0.512 0.000 1.210 27 Y HN 0.081 nan 8.280 nan 0.000 0.448 28 E N 3.548 123.253 120.200 -0.825 0.000 2.146 28 E HA 0.650 5.000 4.350 -0.000 0.000 0.282 28 E C -0.295 175.847 176.600 -0.764 0.000 0.989 28 E CA -0.303 55.762 56.400 -0.558 0.000 0.799 28 E CB 1.325 30.841 29.700 -0.306 0.000 1.088 28 E HN 0.900 nan 8.360 nan 0.000 0.397 29 A N 2.239 124.889 122.820 -0.284 0.000 2.580 29 A HA 0.337 4.657 4.320 -0.000 0.000 0.244 29 A C 1.501 179.057 177.584 -0.047 0.000 1.045 29 A CA 0.680 52.702 52.037 -0.026 0.000 0.761 29 A CB -0.043 18.997 19.000 0.067 0.000 0.962 29 A HN 0.937 nan 8.150 nan 0.000 0.512 30 A N 3.082 125.933 122.820 0.053 0.000 1.898 30 A HA 0.442 4.762 4.320 -0.000 0.000 0.214 30 A C 1.302 178.904 177.584 0.029 0.000 1.183 30 A CA 1.498 53.559 52.037 0.040 0.000 0.622 30 A CB -0.387 18.670 19.000 0.095 0.000 0.824 30 A HN 1.673 nan 8.150 nan 0.000 0.444 31 G N -2.278 106.552 108.800 0.049 0.000 2.605 31 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 31 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 31 G C -0.311 174.614 174.900 0.042 0.000 1.304 31 G CA 0.112 45.227 45.100 0.026 0.000 0.941 31 G HN -0.072 nan 8.290 nan 0.000 0.475 32 D N 0.205 120.621 120.400 0.027 0.000 2.218 32 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 32 D C 2.496 178.824 176.300 0.046 0.000 0.976 32 D CA 1.420 55.440 54.000 0.034 0.000 0.853 32 D CB 0.160 40.972 40.800 0.021 0.000 0.939 32 D HN 0.692 nan 8.370 nan 0.000 0.481 33 E N 0.787 121.011 120.200 0.040 0.000 2.265 33 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 33 E C 0.911 177.568 176.600 0.095 0.000 0.996 33 E CA 0.823 57.252 56.400 0.048 0.000 0.832 33 E CB -0.373 29.335 29.700 0.013 0.000 0.756 33 E HN 0.490 nan 8.360 nan 0.000 0.491 34 E N -1.133 119.144 120.200 0.129 0.000 2.250 34 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 34 E C -0.409 176.326 176.600 0.225 0.000 1.018 34 E CA -0.723 55.817 56.400 0.233 0.000 0.873 34 E CB 1.767 31.674 29.700 0.345 0.000 1.134 34 E HN 0.295 nan 8.360 nan 0.000 0.403 35 L N 1.365 122.755 121.223 0.278 0.000 2.350 35 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 35 L C 0.131 177.150 176.870 0.248 0.000 1.099 35 L CA -0.308 54.656 54.840 0.206 0.000 0.808 35 L CB 1.272 43.422 42.059 0.152 0.000 1.149 35 L HN 0.494 nan 8.230 nan 0.000 0.442 36 T N 4.362 118.999 114.554 0.139 0.000 2.806 36 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 36 T C -0.052 174.700 174.700 0.086 0.000 0.966 36 T CA -0.324 61.837 62.100 0.103 0.000 1.060 36 T CB 0.534 69.419 68.868 0.028 0.000 0.927 36 T HN 0.256 nan 8.240 nan 0.000 0.485 37 L N 3.762 125.055 121.223 0.116 0.000 2.325 37 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 37 L C 0.387 177.307 176.870 0.084 0.000 1.023 37 L CA -1.128 53.754 54.840 0.069 0.000 0.811 37 L CB 1.177 43.277 42.059 0.068 0.000 1.249 37 L HN 0.292 nan 8.230 nan 0.000 0.431 38 R N 1.455 121.987 120.500 0.053 0.000 2.621 38 R HA 0.519 4.859 4.340 -0.000 0.000 0.292 38 R C -0.232 176.093 176.300 0.042 0.000 0.969 38 R CA -0.916 55.216 56.100 0.054 0.000 0.887 38 R CB 1.650 31.968 30.300 0.031 0.000 1.180 38 R HN 0.747 nan 8.270 nan 0.000 0.450 39 R N 0.540 121.068 120.500 0.046 0.000 2.523 39 R HA 0.210 4.550 4.340 -0.000 0.000 0.281 39 R C 1.276 177.572 176.300 -0.007 0.000 0.969 39 R CA 1.172 57.275 56.100 0.006 0.000 1.093 39 R CB -1.233 29.061 30.300 -0.011 0.000 0.917 39 R HN 1.002 nan 8.270 nan 0.000 0.408 40 G N 0.884 109.673 108.800 -0.018 0.000 2.234 40 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 40 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 40 G C 0.036 174.933 174.900 -0.005 0.000 0.997 40 G CA 0.178 45.270 45.100 -0.014 0.000 0.623 40 G HN 0.866 nan 8.290 nan 0.000 0.514 41 D N 0.961 121.358 120.400 -0.004 0.000 2.488 41 D HA 0.317 4.957 4.640 -0.000 0.000 0.238 41 D C 0.976 177.274 176.300 -0.004 0.000 1.138 41 D CA 0.376 54.370 54.000 -0.009 0.000 0.873 41 D CB 0.377 41.162 40.800 -0.024 0.000 1.183 41 D HN 0.370 nan 8.370 nan 0.000 0.458 42 R N 1.548 122.049 120.500 0.003 0.000 2.204 42 R HA 0.329 4.669 4.340 -0.000 0.000 0.341 42 R C -0.783 175.528 176.300 0.019 0.000 1.035 42 R CA -0.595 55.520 56.100 0.024 0.000 0.887 42 R CB 0.895 31.209 30.300 0.024 0.000 1.114 42 R HN 0.134 nan 8.270 nan 0.000 0.473 43 V N 3.849 123.781 119.914 0.029 0.000 2.383 43 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 43 V C 0.322 176.483 176.094 0.112 0.000 1.036 43 V CA -0.613 61.679 62.300 -0.014 0.000 0.889 43 V CB 1.295 32.984 31.823 -0.224 0.000 0.985 43 V HN 0.672 nan 8.190 nan 0.000 0.459 44 Q N 3.740 123.598 119.800 0.097 0.000 2.296 44 Q HA 0.303 4.643 4.340 -0.000 0.000 0.263 44 Q C -0.853 175.253 176.000 0.177 0.000 1.026 44 Q CA -0.342 55.545 55.803 0.140 0.000 0.912 44 Q CB 1.346 30.139 28.738 0.092 0.000 1.198 44 Q HN 0.639 nan 8.270 nan 0.000 0.407 45 V N 7.295 127.354 119.914 0.241 0.000 2.405 45 V HA 0.005 4.125 4.120 -0.000 0.000 0.264 45 V C 1.162 177.321 176.094 0.109 0.000 1.048 45 V CA 0.194 62.620 62.300 0.210 0.000 0.966 45 V CB 0.805 32.727 31.823 0.165 0.000 1.015 45 V HN 0.892 nan 8.190 nan 0.000 0.477 46 L N 3.400 124.684 121.223 0.101 0.000 2.249 46 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 46 L C 0.997 177.870 176.870 0.004 0.000 1.090 46 L CA 0.903 55.777 54.840 0.056 0.000 0.802 46 L CB 0.275 42.377 42.059 0.073 0.000 0.947 46 L HN 0.708 nan 8.230 nan 0.000 0.453 47 S N -1.856 113.827 115.700 -0.028 0.000 2.543 47 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 47 S C -0.337 174.128 174.600 -0.225 0.000 1.149 47 S CA -0.637 57.505 58.200 -0.098 0.000 0.866 47 S CB 1.601 64.781 63.200 -0.034 0.000 1.111 47 S HN 0.161 nan 8.310 nan 0.000 0.457 48 Q N 0.914 120.490 119.800 -0.373 0.000 2.396 48 Q HA 0.129 4.469 4.340 -0.000 0.000 0.209 48 Q C 0.113 176.048 176.000 -0.108 0.000 0.906 48 Q CA -0.022 55.435 55.803 -0.577 0.000 0.927 48 Q CB 0.118 28.400 28.738 -0.759 0.000 1.069 48 Q HN 0.710 nan 8.270 nan 0.000 0.523 57 G N -0.560 108.302 108.800 0.104 0.000 2.179 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 57 G C 0.042 174.698 174.900 -0.407 0.000 0.977 57 G CA 0.505 45.527 45.100 -0.130 0.000 0.641 57 G HN 1.151 nan 8.290 nan 0.000 0.533 58 W N 0.210 121.339 121.300 -0.284 0.000 2.390 58 W HA 0.764 5.422 4.660 -0.003 0.000 0.312 58 W C -0.089 176.312 176.519 -0.196 0.000 1.123 58 W CA -1.041 56.074 57.345 -0.383 0.000 1.202 58 W CB 0.587 29.897 29.460 -0.250 0.000 1.251 58 W HN 0.083 nan 8.180 nan 0.000 0.511 59 W N 1.032 122.011 121.300 -0.536 0.000 2.671 59 W HA 0.557 5.219 4.660 0.002 0.000 0.360 59 W C -0.348 175.972 176.519 -0.333 0.000 1.128 59 W CA -1.736 55.312 57.345 -0.495 0.000 1.184 59 W CB 0.761 29.802 29.460 -0.698 0.000 1.415 59 W HN -0.094 nan 8.180 nan 0.000 0.604 60 T N 1.354 116.001 114.554 0.156 0.000 2.771 60 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 60 T C 0.080 174.972 174.700 0.321 0.000 0.982 60 T CA -0.367 61.859 62.100 0.211 0.000 0.978 60 T CB 1.358 70.299 68.868 0.122 0.000 0.930 60 T HN 0.546 nan 8.240 nan 0.000 0.447 61 G N 1.440 110.482 108.800 0.404 0.000 2.680 61 G HA2 0.681 4.641 3.960 -0.000 0.000 0.290 61 G HA3 0.681 4.641 3.960 -0.000 0.000 0.290 61 G C -1.787 173.208 174.900 0.158 0.000 1.355 61 G CA -0.688 44.600 45.100 0.314 0.000 0.903 61 G HN 0.637 nan 8.290 nan 0.000 0.474 62 Q N -0.258 119.598 119.800 0.094 0.000 2.347 62 Q HA 0.609 4.949 4.340 -0.000 0.000 0.271 62 Q C -1.079 174.936 176.000 0.024 0.000 1.064 62 Q CA -0.654 55.184 55.803 0.058 0.000 0.800 62 Q CB 2.109 30.882 28.738 0.057 0.000 1.304 62 Q HN 0.482 nan 8.270 nan 0.000 0.438 63 L N 4.414 125.644 121.223 0.012 0.000 2.416 63 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 63 L C -1.628 175.249 176.870 0.012 0.000 1.093 63 L CA -2.142 52.698 54.840 0.000 0.000 0.801 63 L CB 0.717 42.773 42.059 -0.005 0.000 1.191 63 L HN 0.639 nan 8.230 nan 0.000 0.459 64 P HA -0.174 nan 4.420 nan 0.000 0.219 64 P C 1.499 178.806 177.300 0.012 0.000 1.146 64 P CA 1.219 64.326 63.100 0.012 0.000 0.808 64 P CB 0.112 31.817 31.700 0.009 0.000 0.779 65 S N -1.853 113.853 115.700 0.011 0.000 2.447 65 S HA 0.052 4.522 4.470 -0.000 0.000 0.233 65 S C 1.823 176.433 174.600 0.016 0.000 1.006 65 S CA 1.348 59.556 58.200 0.012 0.000 0.957 65 S CB -1.142 62.066 63.200 0.012 0.000 0.773 65 S HN 0.312 nan 8.310 nan 0.000 0.507 66 G N -0.072 108.740 108.800 0.019 0.000 2.278 66 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.210 66 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.210 66 G C 0.267 175.184 174.900 0.028 0.000 1.000 66 G CA -0.144 44.970 45.100 0.022 0.000 0.635 66 G HN 0.608 nan 8.290 nan 0.000 0.495 67 R N -0.215 120.302 120.500 0.028 0.000 2.585 67 R HA 0.460 4.800 4.340 -0.000 0.000 0.275 67 R C 0.350 176.679 176.300 0.048 0.000 1.018 67 R CA 0.637 56.759 56.100 0.037 0.000 1.072 67 R CB 1.123 31.444 30.300 0.036 0.000 0.953 67 R HN 0.773 nan 8.270 nan 0.000 0.419 68 V N 1.990 121.940 119.914 0.059 0.000 2.495 68 V HA 0.898 5.018 4.120 -0.000 0.000 0.298 68 V C 0.848 177.001 176.094 0.099 0.000 1.031 68 V CA 0.033 62.379 62.300 0.078 0.000 0.871 68 V CB 1.989 33.852 31.823 0.067 0.000 0.988 68 V HN 1.082 nan 8.190 nan 0.000 0.432 69 G N 2.413 111.299 108.800 0.143 0.000 2.548 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.301 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.301 69 G C -1.095 173.958 174.900 0.255 0.000 1.349 69 G CA -0.040 45.162 45.100 0.169 0.000 0.792 69 G HN 1.037 nan 8.290 nan 0.000 0.481 70 V N -1.247 118.818 119.914 0.253 0.000 2.743 70 V HA 0.948 5.068 4.120 -0.000 0.000 0.301 70 V C -0.331 176.019 176.094 0.428 0.000 1.057 70 V CA -0.772 61.708 62.300 0.299 0.000 1.006 70 V CB 0.680 32.639 31.823 0.226 0.000 1.024 70 V HN 1.528 nan 8.190 nan 0.000 0.473 71 F N 1.271 121.316 119.950 0.157 0.000 2.668 71 F HA 0.948 5.474 4.527 -0.000 0.000 0.309 71 F C -3.263 172.089 175.800 -0.747 0.000 1.117 71 F CA -2.692 55.156 58.000 -0.254 0.000 0.951 71 F CB 1.435 40.298 39.000 -0.229 0.000 1.323 71 F HN 0.396 nan 8.300 nan 0.000 0.451 72 P HA 0.194 nan 4.420 nan 0.000 0.286 72 P C 0.282 177.006 177.300 -0.961 0.000 1.269 72 P CA -0.306 61.806 63.100 -1.647 0.000 0.787 72 P CB 1.644 32.312 31.700 -1.719 0.000 0.920 73 S N 2.179 117.158 115.700 -1.203 0.000 2.515 73 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 73 S C 1.205 175.404 174.600 -0.668 0.000 0.987 73 S CA 0.452 57.871 58.200 -1.302 0.000 0.936 73 S CB -1.050 60.681 63.200 -2.448 0.000 0.766 73 S HN 0.490 nan 8.310 nan 0.000 0.528 74 N N 0.394 118.861 118.700 -0.389 0.000 2.521 74 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 74 N C 0.309 175.793 175.510 -0.043 0.000 1.146 74 N CA 0.402 53.342 53.050 -0.183 0.000 0.893 74 N CB -0.737 37.633 38.487 -0.195 0.000 0.975 74 N HN 0.533 nan 8.380 nan 0.000 0.451 75 Y N 0.301 120.538 120.300 -0.106 0.000 2.449 75 Y HA 0.247 4.796 4.550 -0.001 0.000 0.254 75 Y C 1.042 176.984 175.900 0.070 0.000 1.140 75 Y CA -0.633 57.520 58.100 0.088 0.000 1.272 75 Y CB 0.455 38.939 38.460 0.040 0.000 1.114 75 Y HN 0.006 nan 8.280 nan 0.000 0.525 76 V N -1.995 118.016 119.914 0.163 0.000 2.919 76 V HA 1.008 5.128 4.120 -0.000 0.000 0.316 76 V C -0.309 175.990 176.094 0.341 0.000 1.077 76 V CA -1.324 61.106 62.300 0.216 0.000 0.977 76 V CB 1.456 33.422 31.823 0.240 0.000 1.039 76 V HN -0.051 nan 8.190 nan 0.000 0.441 77 A N 3.070 126.135 122.820 0.409 0.000 2.469 77 A HA 1.032 5.352 4.320 -0.000 0.000 0.299 77 A C -2.924 174.812 177.584 0.253 0.000 1.098 77 A CA -1.975 50.280 52.037 0.363 0.000 0.737 77 A CB 1.558 20.628 19.000 0.117 0.000 1.312 77 A HN 0.759 nan 8.150 nan 0.000 0.414 78 P HA 0.000 nan 4.420 nan 0.000 0.000 78 P CA 0.000 62.845 63.100 -0.425 0.000 0.000 78 P CB 0.000 31.459 31.700 -0.401 0.000 0.000