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 2ifo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGGGGVDVGD VVSAIQGAAG PIAAIGGAVL TVMVGIKVYK WVRRAM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 G N 1.602 110.402 108.800 0.001 0.000 2.666 2 G HA2 0.082 4.043 3.960 0.003 0.000 0.215 2 G HA3 0.082 4.043 3.960 0.003 0.000 0.215 2 G C 1.461 176.361 174.900 0.001 0.000 1.294 2 G CA 1.516 46.616 45.100 0.001 0.000 0.811 2 G HN 0.694 nan 8.290 nan 0.000 0.594 3 G N 0.649 109.449 108.800 0.001 0.000 2.459 3 G HA2 0.042 4.004 3.960 0.003 0.000 0.217 3 G HA3 0.042 4.004 3.960 0.003 0.000 0.217 3 G C 1.751 176.652 174.900 0.001 0.000 1.183 3 G CA 1.649 46.749 45.100 0.001 0.000 0.776 3 G HN 0.718 nan 8.290 nan 0.000 0.552 4 G N 0.697 109.497 108.800 0.001 0.000 2.575 4 G HA2 0.105 4.066 3.960 0.003 0.000 0.215 4 G HA3 0.105 4.066 3.960 0.003 0.000 0.215 4 G C 1.821 176.721 174.900 0.001 0.000 1.262 4 G CA 1.527 46.627 45.100 0.001 0.000 0.807 4 G HN 0.618 nan 8.290 nan 0.000 0.567 5 G N 0.064 108.864 108.800 0.001 0.000 2.480 5 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 5 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 5 G C 1.838 176.738 174.900 0.001 0.000 1.200 5 G CA 1.680 46.781 45.100 0.001 0.000 0.782 5 G HN 0.347 nan 8.290 nan 0.000 0.554 6 V N 1.337 121.252 119.914 0.001 0.000 2.237 6 V HA -0.170 3.952 4.120 0.003 0.000 0.245 6 V C 2.509 178.603 176.094 0.001 0.000 1.046 6 V CA 2.460 64.761 62.300 0.001 0.000 1.007 6 V CB -0.818 31.006 31.823 0.001 0.000 0.638 6 V HN 0.342 nan 8.190 nan 0.000 0.445 7 D N -0.098 120.302 120.400 0.001 0.000 2.123 7 D HA -0.156 4.486 4.640 0.003 0.000 0.196 7 D C 2.069 178.370 176.300 0.001 0.000 0.992 7 D CA 1.384 55.385 54.000 0.001 0.000 0.833 7 D CB -0.203 40.597 40.800 0.001 0.000 0.954 7 D HN 0.223 nan 8.370 nan 0.000 0.455 8 V N 0.437 120.352 119.914 0.001 0.000 2.490 8 V HA -0.146 3.976 4.120 0.003 0.000 0.250 8 V C 2.423 178.518 176.094 0.001 0.000 1.061 8 V CA 1.921 64.222 62.300 0.001 0.000 1.064 8 V CB -0.875 30.949 31.823 0.001 0.000 0.670 8 V HN 0.338 nan 8.190 nan 0.000 0.461 9 G N -0.597 108.203 108.800 0.001 0.000 2.418 9 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 9 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 9 G C 1.309 176.210 174.900 0.001 0.000 1.158 9 G CA 0.953 46.053 45.100 0.001 0.000 0.771 9 G HN 0.496 nan 8.290 nan 0.000 0.545 10 D N 0.244 120.644 120.400 0.001 0.000 2.144 10 D HA -0.097 4.544 4.640 0.003 0.000 0.199 10 D C 2.767 179.067 176.300 0.001 0.000 0.984 10 D CA 0.956 54.956 54.000 0.001 0.000 0.834 10 D CB 0.019 40.820 40.800 0.001 0.000 0.955 10 D HN 0.221 nan 8.370 nan 0.000 0.465 11 V N 1.147 121.062 119.914 0.001 0.000 2.287 11 V HA -0.230 3.892 4.120 0.003 0.000 0.248 11 V C 2.718 178.813 176.094 0.001 0.000 1.053 11 V CA 1.108 63.408 62.300 0.001 0.000 1.027 11 V CB -0.629 31.195 31.823 0.001 0.000 0.646 11 V HN 0.039 nan 8.190 nan 0.000 0.447 12 V N 0.013 119.928 119.914 0.001 0.000 2.220 12 V HA -0.265 3.857 4.120 0.003 0.000 0.246 12 V C 2.584 178.679 176.094 0.001 0.000 1.049 12 V CA 2.530 64.831 62.300 0.001 0.000 1.003 12 V CB -0.930 30.893 31.823 0.001 0.000 0.634 12 V HN 0.548 nan 8.190 nan 0.000 0.444 13 S N 0.076 115.777 115.700 0.001 0.000 2.368 13 S HA -0.168 4.304 4.470 0.003 0.000 0.225 13 S C 2.153 176.754 174.600 0.001 0.000 1.030 13 S CA 1.491 59.692 58.200 0.001 0.000 0.999 13 S CB -0.517 62.683 63.200 0.001 0.000 0.844 13 S HN 0.654 nan 8.310 nan 0.000 0.459 14 A N 0.948 123.769 122.820 0.001 0.000 1.897 14 A HA 0.020 4.342 4.320 0.003 0.000 0.215 14 A C 2.006 179.591 177.584 0.002 0.000 1.181 14 A CA 1.061 53.099 52.037 0.001 0.000 0.620 14 A CB -0.517 18.484 19.000 0.001 0.000 0.821 14 A HN 0.378 nan 8.150 nan 0.000 0.443 15 I N 0.462 121.033 120.570 0.002 0.000 2.162 15 I HA -0.233 3.938 4.170 0.003 0.000 0.238 15 I C 2.661 178.779 176.117 0.002 0.000 1.076 15 I CA 2.037 63.338 61.300 0.002 0.000 1.353 15 I CB -0.731 37.270 38.000 0.002 0.000 1.063 15 I HN 0.582 nan 8.210 nan 0.000 0.408 16 Q N 0.114 119.915 119.800 0.002 0.000 2.297 16 Q HA 0.036 4.377 4.340 0.003 0.000 0.204 16 Q C 2.065 178.066 176.000 0.002 0.000 0.962 16 Q CA 1.552 57.356 55.803 0.002 0.000 0.879 16 Q CB -1.248 27.492 28.738 0.002 0.000 0.947 16 Q HN 0.387 nan 8.270 nan 0.000 0.462 17 G N 0.935 109.736 108.800 0.002 0.000 2.394 17 G HA2 -0.090 3.871 3.960 0.003 0.000 0.214 17 G HA3 -0.090 3.871 3.960 0.003 0.000 0.214 17 G C 1.562 176.463 174.900 0.002 0.000 1.176 17 G CA 0.555 45.656 45.100 0.002 0.000 0.786 17 G HN 0.526 nan 8.290 nan 0.000 0.533 18 A N 0.907 123.728 122.820 0.002 0.000 2.067 18 A HA 0.384 4.706 4.320 0.003 0.000 0.219 18 A C 2.628 180.213 177.584 0.003 0.000 1.158 18 A CA 1.869 53.907 52.037 0.002 0.000 0.661 18 A CB -0.439 18.563 19.000 0.002 0.000 0.801 18 A HN 0.696 nan 8.150 nan 0.000 0.452 19 A N -0.473 122.348 122.820 0.003 0.000 2.066 19 A HA 0.256 4.578 4.320 0.003 0.000 0.218 19 A C 2.256 179.842 177.584 0.003 0.000 1.157 19 A CA 1.409 53.448 52.037 0.003 0.000 0.670 19 A CB -1.072 17.930 19.000 0.003 0.000 0.804 19 A HN 0.624 nan 8.150 nan 0.000 0.453 20 G N 0.853 109.655 108.800 0.003 0.000 2.491 20 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 20 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 20 G C -0.255 174.647 174.900 0.004 0.000 1.180 20 G CA 1.361 46.463 45.100 0.003 0.000 0.774 20 G HN 0.486 nan 8.290 nan 0.000 0.562 21 P HA -0.029 nan 4.420 nan 0.000 0.219 21 P C 1.720 179.022 177.300 0.004 0.000 1.146 21 P CA 0.430 63.532 63.100 0.004 0.000 0.808 21 P CB 0.019 31.721 31.700 0.003 0.000 0.779 22 I N -0.283 120.289 120.570 0.004 0.000 2.226 22 I HA -0.208 3.964 4.170 0.003 0.000 0.245 22 I C 2.185 178.305 176.117 0.005 0.000 1.100 22 I CA 1.358 62.660 61.300 0.004 0.000 1.374 22 I CB -1.074 36.928 38.000 0.004 0.000 1.057 22 I HN -0.129 nan 8.210 nan 0.000 0.413 23 A N -0.113 122.710 122.820 0.005 0.000 2.015 23 A HA -0.033 4.289 4.320 0.003 0.000 0.219 23 A C 2.473 180.061 177.584 0.006 0.000 1.163 23 A CA 1.437 53.477 52.037 0.005 0.000 0.646 23 A CB -0.898 18.105 19.000 0.005 0.000 0.806 23 A HN 0.403 nan 8.150 nan 0.000 0.448 24 A N 0.397 123.220 122.820 0.005 0.000 1.933 24 A HA -0.080 4.242 4.320 0.003 0.000 0.218 24 A C 2.017 179.605 177.584 0.007 0.000 1.175 24 A CA 1.449 53.489 52.037 0.006 0.000 0.628 24 A CB -0.618 18.385 19.000 0.005 0.000 0.814 24 A HN 0.523 nan 8.150 nan 0.000 0.444 25 I N -0.130 120.444 120.570 0.007 0.000 2.361 25 I HA -0.196 3.975 4.170 0.003 0.000 0.251 25 I C 2.625 178.747 176.117 0.009 0.000 1.133 25 I CA 0.975 62.280 61.300 0.007 0.000 1.413 25 I CB -0.734 37.270 38.000 0.007 0.000 1.073 25 I HN 0.368 nan 8.210 nan 0.000 0.424 26 G N 0.962 109.767 108.800 0.008 0.000 2.446 26 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 26 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 26 G C 1.730 176.637 174.900 0.011 0.000 1.168 26 G CA 0.901 46.007 45.100 0.010 0.000 0.771 26 G HN 0.489 nan 8.290 nan 0.000 0.551 27 G N 1.063 109.869 108.800 0.010 0.000 2.421 27 G HA2 0.053 4.015 3.960 0.003 0.000 0.216 27 G HA3 0.053 4.015 3.960 0.003 0.000 0.216 27 G C 2.084 176.991 174.900 0.012 0.000 1.171 27 G CA 1.569 46.675 45.100 0.011 0.000 0.775 27 G HN 0.656 nan 8.290 nan 0.000 0.543 28 A N 0.009 122.835 122.820 0.011 0.000 1.933 28 A HA 0.077 4.398 4.320 0.003 0.000 0.218 28 A C 2.581 180.173 177.584 0.014 0.000 1.175 28 A CA 1.786 53.830 52.037 0.012 0.000 0.628 28 A CB -0.600 18.406 19.000 0.010 0.000 0.814 28 A HN 0.264 nan 8.150 nan 0.000 0.444 29 V N -0.055 119.867 119.914 0.014 0.000 2.427 29 V HA -0.222 3.900 4.120 0.003 0.000 0.248 29 V C 2.515 178.621 176.094 0.020 0.000 1.051 29 V CA 1.776 64.086 62.300 0.016 0.000 1.048 29 V CB -0.589 31.242 31.823 0.015 0.000 0.666 29 V HN 0.578 nan 8.190 nan 0.000 0.456 30 L N 0.350 121.585 121.223 0.020 0.000 2.093 30 L HA -0.170 4.172 4.340 0.003 0.000 0.208 30 L C 2.838 179.724 176.870 0.027 0.000 1.085 30 L CA 2.028 56.883 54.840 0.024 0.000 0.755 30 L CB -0.976 41.095 42.059 0.021 0.000 0.904 30 L HN 0.610 nan 8.230 nan 0.000 0.435 31 T N -3.133 111.435 114.554 0.024 0.000 2.684 31 T HA -0.172 4.180 4.350 0.003 0.000 0.267 31 T C 1.786 176.506 174.700 0.032 0.000 1.036 31 T CA 1.490 63.605 62.100 0.026 0.000 1.148 31 T CB -0.810 68.070 68.868 0.020 0.000 0.863 31 T HN 0.083 nan 8.240 nan 0.000 0.436 32 V N 1.630 121.562 119.914 0.030 0.000 2.270 32 V HA -0.091 4.031 4.120 0.003 0.000 0.245 32 V C 2.880 179.002 176.094 0.047 0.000 1.043 32 V CA 2.123 64.444 62.300 0.035 0.000 1.014 32 V CB -0.702 31.138 31.823 0.027 0.000 0.645 32 V HN 0.437 nan 8.190 nan 0.000 0.447 33 M N -0.504 119.121 119.600 0.042 0.000 2.082 33 M HA -0.203 4.279 4.480 0.003 0.000 0.258 33 M C 2.314 178.651 176.300 0.060 0.000 1.069 33 M CA 1.997 57.325 55.300 0.047 0.000 1.102 33 M CB -0.610 32.012 32.600 0.037 0.000 1.336 33 M HN 0.323 nan 8.290 nan 0.000 0.404 34 V N 0.259 120.209 119.914 0.060 0.000 2.626 34 V HA -0.113 4.008 4.120 0.003 0.000 0.252 34 V C 2.101 178.250 176.094 0.092 0.000 1.067 34 V CA 2.203 64.549 62.300 0.076 0.000 1.081 34 V CB -0.879 30.982 31.823 0.064 0.000 0.686 34 V HN 0.574 nan 8.190 nan 0.000 0.468 35 G N 0.971 109.820 108.800 0.082 0.000 2.433 35 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 35 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 35 G C 1.402 176.386 174.900 0.139 0.000 1.186 35 G CA 1.323 46.479 45.100 0.093 0.000 0.779 35 G HN 0.689 nan 8.290 nan 0.000 0.543 36 I N -0.382 120.277 120.570 0.147 0.000 2.454 36 I HA 0.103 4.275 4.170 0.003 0.000 0.254 36 I C 2.274 178.518 176.117 0.211 0.000 1.156 36 I CA 1.705 63.161 61.300 0.259 0.000 1.433 36 I CB -0.138 37.991 38.000 0.215 0.000 1.082 36 I HN 0.069 nan 8.210 nan 0.000 0.432 37 K N 0.849 121.308 120.400 0.097 0.000 2.314 37 K HA 0.103 4.425 4.320 0.003 0.000 0.198 37 K C 2.034 178.696 176.600 0.103 0.000 1.045 37 K CA 0.338 56.630 56.287 0.007 0.000 0.988 37 K CB 0.151 32.666 32.500 0.024 0.000 0.783 37 K HN 0.188 nan 8.250 nan 0.000 0.484 38 V N 1.171 121.191 119.914 0.177 0.000 2.594 38 V HA -0.228 3.894 4.120 0.003 0.000 0.253 38 V C 1.874 178.088 176.094 0.200 0.000 1.069 38 V CA 1.791 64.213 62.300 0.205 0.000 1.082 38 V CB -0.492 31.422 31.823 0.151 0.000 0.680 38 V HN 0.547 nan 8.190 nan 0.000 0.469 39 Y N 1.340 121.680 120.300 0.066 0.000 2.263 39 Y HA -0.106 4.446 4.550 0.003 0.000 0.292 39 Y C 2.347 178.250 175.900 0.005 0.000 1.130 39 Y CA 2.179 60.299 58.100 0.032 0.000 1.179 39 Y CB -0.631 37.836 38.460 0.012 0.000 0.998 39 Y HN 0.274 nan 8.280 nan 0.000 0.532 40 K N -0.577 119.522 120.400 -0.502 0.000 2.097 40 K HA -0.170 4.152 4.320 0.003 0.000 0.205 40 K C 1.811 178.162 176.600 -0.414 0.000 1.050 40 K CA 1.796 57.694 56.287 -0.648 0.000 0.938 40 K CB -0.587 31.513 32.500 -0.666 0.000 0.718 40 K HN 0.466 nan 8.250 nan 0.000 0.442 41 W N 0.103 121.338 121.300 -0.110 0.000 2.518 41 W HA -0.085 4.575 4.660 -0.000 0.000 0.273 41 W C 1.853 178.355 176.519 -0.029 0.000 1.247 41 W CA 0.072 57.383 57.345 -0.057 0.000 1.288 41 W CB 0.012 29.452 29.460 -0.034 0.000 1.107 41 W HN -0.135 nan 8.180 nan 0.000 0.586 42 V N 1.666 121.692 119.914 0.187 0.000 2.261 42 V HA -0.326 3.796 4.120 0.003 0.000 0.246 42 V C 2.449 178.599 176.094 0.094 0.000 1.047 42 V CA 2.366 64.751 62.300 0.141 0.000 1.015 42 V CB -0.944 30.962 31.823 0.139 0.000 0.642 42 V HN 0.267 nan 8.190 nan 0.000 0.446 43 R N 0.579 121.107 120.500 0.047 0.000 2.193 43 R HA -0.192 4.150 4.340 0.003 0.000 0.229 43 R C 2.185 178.481 176.300 -0.007 0.000 1.110 43 R CA 1.694 57.804 56.100 0.017 0.000 0.988 43 R CB -0.475 29.817 30.300 -0.013 0.000 0.871 43 R HN 0.360 nan 8.270 nan 0.000 0.458 44 R N 1.528 122.022 120.500 -0.010 0.000 2.061 44 R HA 0.023 4.365 4.340 0.003 0.000 0.230 44 R C 1.577 177.919 176.300 0.069 0.000 1.140 44 R CA 1.714 57.820 56.100 0.010 0.000 0.940 44 R CB -0.360 29.981 30.300 0.068 0.000 0.839 44 R HN 0.321 nan 8.270 nan 0.000 0.429 45 A N 0.951 123.838 122.820 0.113 0.000 2.503 45 A HA 0.250 4.571 4.320 0.003 0.000 0.263 45 A C 0.125 177.751 177.584 0.069 0.000 1.360 45 A CA -0.233 51.861 52.037 0.095 0.000 0.969 45 A CB -0.935 18.132 19.000 0.112 0.000 1.000 45 A HN 0.416 nan 8.150 nan 0.000 0.530 46 M N 0.000 119.633 119.600 0.055 0.000 2.572 46 M HA 0.000 4.482 4.480 0.003 0.000 0.227 46 M CA 0.000 55.329 55.300 0.049 0.000 0.988 46 M CB 0.000 32.622 32.600 0.036 0.000 1.302 46 M HN 0.000 nan 8.290 nan 0.000 0.411