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 1rvf_1_4 DATA FIRST_RESID 29 DATA SEQUENCE INYYKDAAST SSAGQSLSMD PSKFTEPVKD LMLKGAPALN 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 175.761 176.117 -0.593 0.000 1.063 29 I CA 0.000 61.117 61.300 -0.306 0.000 1.566 29 I CB 0.000 37.815 38.000 -0.308 0.000 1.214 30 N N 6.411 124.854 118.700 -0.427 0.000 2.415 30 N HA 0.227 4.967 4.740 -0.000 0.000 0.246 30 N C -0.266 174.975 175.510 -0.448 0.000 1.078 30 N CA -0.082 52.759 53.050 -0.348 0.000 0.942 30 N CB 0.773 39.179 38.487 -0.135 0.000 1.140 30 N HN 0.447 nan 8.380 nan 0.000 0.501 31 Y N 1.562 121.754 120.300 -0.181 0.000 2.523 31 Y HA 0.107 4.657 4.550 -0.000 0.000 0.279 31 Y C -0.166 175.401 175.900 -0.556 0.000 1.139 31 Y CA 0.057 57.928 58.100 -0.381 0.000 1.296 31 Y CB 0.041 38.172 38.460 -0.549 0.000 1.045 31 Y HN 0.450 nan 8.280 nan 0.000 0.538 32 Y N 0.272 120.646 120.300 0.124 0.000 2.409 32 Y HA 0.288 4.838 4.550 -0.000 0.000 0.339 32 Y C 1.220 177.142 175.900 0.037 0.000 1.033 32 Y CA -2.108 56.040 58.100 0.079 0.000 1.094 32 Y CB 1.299 39.804 38.460 0.075 0.000 1.210 32 Y HN -0.227 nan 8.280 nan 0.000 0.456 33 K N 0.614 121.155 120.400 0.235 0.000 2.585 33 K HA -0.101 4.219 4.320 -0.000 0.000 0.194 33 K C -0.741 175.922 176.600 0.104 0.000 1.037 33 K CA 1.249 57.613 56.287 0.128 0.000 0.964 33 K CB 0.083 32.652 32.500 0.114 0.000 0.787 33 K HN 0.836 nan 8.250 nan 0.000 0.488 34 D N -2.765 117.711 120.400 0.127 0.000 2.784 34 D HA 0.348 4.988 4.640 -0.000 0.000 0.256 34 D C 0.077 176.413 176.300 0.060 0.000 1.129 34 D CA -0.059 53.982 54.000 0.069 0.000 1.102 34 D CB 1.320 42.143 40.800 0.038 0.000 1.330 34 D HN -0.055 nan 8.370 nan 0.000 0.626 35 A N -0.539 122.302 122.820 0.034 0.000 1.993 35 A HA 0.434 4.754 4.320 -0.000 0.000 0.207 35 A C 1.701 179.296 177.584 0.019 0.000 1.224 35 A CA 1.093 53.146 52.037 0.026 0.000 0.749 35 A CB -0.510 18.500 19.000 0.016 0.000 0.884 35 A HN 0.401 nan 8.150 nan 0.000 0.467 36 A N -0.148 122.674 122.820 0.004 0.000 1.930 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 36 A C 2.269 179.845 177.584 -0.013 0.000 1.176 36 A CA 1.712 53.744 52.037 -0.010 0.000 0.632 36 A CB -0.792 18.192 19.000 -0.028 0.000 0.819 36 A HN 0.387 nan 8.150 nan 0.000 0.445 37 S N -0.129 115.561 115.700 -0.018 0.000 2.400 37 S HA -0.153 4.317 4.470 -0.000 0.000 0.234 37 S C 1.477 176.143 174.600 0.110 0.000 1.049 37 S CA 1.498 59.691 58.200 -0.011 0.000 1.039 37 S CB -0.894 62.374 63.200 0.114 0.000 0.856 37 S HN 0.840 nan 8.310 nan 0.000 0.465 38 T N 1.955 116.564 114.554 0.092 0.000 2.900 38 T HA 0.329 4.679 4.350 -0.000 0.000 0.307 38 T C 0.372 175.115 174.700 0.071 0.000 1.065 38 T CA -0.141 62.014 62.100 0.092 0.000 1.105 38 T CB 0.731 69.632 68.868 0.055 0.000 0.979 38 T HN 0.336 nan 8.240 nan 0.000 0.544 39 S N 2.954 118.700 115.700 0.077 0.000 2.686 39 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 39 S C 0.595 175.219 174.600 0.040 0.000 1.194 39 S CA -0.456 57.781 58.200 0.061 0.000 0.990 39 S CB 0.723 63.968 63.200 0.074 0.000 1.029 39 S HN 1.059 nan 8.310 nan 0.000 0.560 40 S N -0.356 115.364 115.700 0.033 0.000 2.560 40 S HA 0.356 4.826 4.470 -0.000 0.000 0.276 40 S C 1.043 175.657 174.600 0.022 0.000 1.350 40 S CA -0.039 58.175 58.200 0.024 0.000 1.024 40 S CB -0.051 63.161 63.200 0.021 0.000 0.864 40 S HN 1.144 nan 8.310 nan 0.000 0.536 41 A N 3.335 126.165 122.820 0.017 0.000 1.982 41 A HA 0.687 5.007 4.320 -0.000 0.000 0.217 41 A C 1.233 178.825 177.584 0.013 0.000 1.457 41 A CA 0.798 52.844 52.037 0.015 0.000 0.654 41 A CB -1.186 17.822 19.000 0.013 0.000 1.150 41 A HN 2.218 nan 8.150 nan 0.000 0.509 42 G N -1.755 107.052 108.800 0.012 0.000 2.479 42 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 42 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 42 G C -0.516 174.390 174.900 0.011 0.000 1.295 42 G CA -0.059 45.048 45.100 0.011 0.000 0.922 42 G HN 1.090 nan 8.290 nan 0.000 0.582 43 Q N -0.028 119.778 119.800 0.010 0.000 3.834 43 Q HA 0.062 4.402 4.340 -0.000 0.000 0.400 43 Q C 1.587 177.594 176.000 0.011 0.000 1.021 43 Q CA 1.764 57.573 55.803 0.010 0.000 1.277 43 Q CB 0.069 28.812 28.738 0.009 0.000 1.112 43 Q HN 1.052 nan 8.270 nan 0.000 0.497 44 S N 4.563 120.271 115.700 0.013 0.000 2.345 44 S HA -0.095 4.375 4.470 -0.000 0.000 0.220 44 S C 0.838 175.447 174.600 0.016 0.000 1.031 44 S CA 0.855 59.065 58.200 0.016 0.000 0.996 44 S CB -0.542 62.670 63.200 0.020 0.000 0.882 44 S HN 1.205 nan 8.310 nan 0.000 0.445 45 L N 0.057 121.290 121.223 0.017 0.000 3.717 45 L HA -0.230 4.110 4.340 -0.000 0.000 0.414 45 L C 0.482 177.363 176.870 0.018 0.000 1.228 45 L CA 0.619 55.469 54.840 0.016 0.000 0.918 45 L CB -2.359 39.708 42.059 0.012 0.000 1.865 45 L HN 0.197 nan 8.230 nan 0.000 0.922 46 S N -0.018 115.695 115.700 0.023 0.000 2.398 46 S HA 0.342 4.812 4.470 -0.000 0.000 0.220 46 S C 0.784 175.404 174.600 0.033 0.000 1.046 46 S CA 0.522 58.737 58.200 0.024 0.000 0.953 46 S CB -0.092 63.122 63.200 0.025 0.000 0.856 46 S HN 0.608 nan 8.310 nan 0.000 0.506 47 M N 2.361 121.988 119.600 0.045 0.000 4.030 47 M HA -0.186 4.294 4.480 -0.000 0.000 0.157 47 M C -1.211 175.129 176.300 0.068 0.000 1.530 47 M CA 0.327 55.664 55.300 0.063 0.000 1.092 47 M CB -1.114 31.513 32.600 0.046 0.000 1.345 47 M HN 0.224 nan 8.290 nan 0.000 0.210 48 D N 5.474 125.933 120.400 0.098 0.000 2.421 48 D HA 0.483 5.123 4.640 -0.000 0.000 0.254 48 D C -1.825 174.568 176.300 0.154 0.000 1.238 48 D CA -1.755 52.295 54.000 0.082 0.000 0.919 48 D CB 1.562 42.377 40.800 0.025 0.000 1.152 48 D HN 0.095 nan 8.370 nan 0.000 0.552 49 P HA -0.146 nan 4.420 nan 0.000 0.211 49 P C 1.359 178.764 177.300 0.174 0.000 1.179 49 P CA 0.802 64.072 63.100 0.283 0.000 0.910 49 P CB 0.141 31.942 31.700 0.167 0.000 0.785 50 S N 0.332 116.068 115.700 0.059 0.000 2.557 50 S HA -0.372 4.098 4.470 -0.000 0.000 0.344 50 S C 1.736 176.272 174.600 -0.107 0.000 1.291 50 S CA 2.755 60.946 58.200 -0.015 0.000 1.306 50 S CB -1.465 61.711 63.200 -0.041 0.000 1.335 50 S HN 0.318 nan 8.310 nan 0.000 0.466 51 K N -0.201 120.028 120.400 -0.286 0.000 2.163 51 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 51 K C 1.672 177.901 176.600 -0.618 0.000 1.048 51 K CA 2.308 58.243 56.287 -0.587 0.000 0.928 51 K CB -0.379 31.504 32.500 -1.029 0.000 0.716 51 K HN 0.595 nan 8.250 nan 0.000 0.459 52 F N -1.646 118.304 119.950 0.000 0.000 2.619 52 F HA 0.094 4.621 4.527 -0.000 0.000 0.281 52 F C 2.371 178.171 175.800 0.000 0.000 1.065 52 F CA 0.110 58.110 58.000 0.000 0.000 1.304 52 F CB -0.864 38.136 39.000 0.000 0.000 1.059 52 F HN -0.169 nan 8.300 nan 0.000 0.648 53 T N -0.728 113.977 114.554 0.253 0.000 2.746 53 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 53 T C 0.749 175.494 174.700 0.075 0.000 1.039 53 T CA 1.527 63.710 62.100 0.138 0.000 1.142 53 T CB -0.273 68.662 68.868 0.113 0.000 0.866 53 T HN 0.236 nan 8.240 nan 0.000 0.444 54 E N 0.785 121.013 120.200 0.047 0.000 4.139 54 E HA 0.197 4.547 4.350 -0.000 0.000 0.227 54 E C -2.598 174.001 176.600 -0.002 0.000 1.187 54 E CA -1.134 55.279 56.400 0.021 0.000 1.324 54 E CB 1.249 30.958 29.700 0.015 0.000 1.207 54 E HN 0.232 nan 8.360 nan 0.000 0.422 55 P HA -0.035 nan 4.420 nan 0.000 0.286 55 P C -0.032 177.260 177.300 -0.013 0.000 1.577 55 P CA 0.211 63.297 63.100 -0.024 0.000 0.805 55 P CB -0.694 30.991 31.700 -0.025 0.000 1.706 56 V N -1.872 118.038 119.914 -0.007 0.000 2.614 56 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 56 V C 1.816 177.905 176.094 -0.009 0.000 1.049 56 V CA -0.592 61.706 62.300 -0.005 0.000 1.038 56 V CB 1.482 33.305 31.823 -0.001 0.000 0.980 56 V HN 0.027 nan 8.190 nan 0.000 0.481 57 K N 1.731 122.127 120.400 -0.008 0.000 1.974 57 K HA -0.064 4.256 4.320 -0.000 0.000 0.211 57 K C 0.535 177.131 176.600 -0.007 0.000 1.039 57 K CA 1.180 57.462 56.287 -0.009 0.000 0.947 57 K CB -0.056 32.440 32.500 -0.008 0.000 0.735 57 K HN 0.844 nan 8.250 nan 0.000 0.441 58 D N 2.555 122.952 120.400 -0.005 0.000 2.346 58 D HA 0.008 4.648 4.640 -0.000 0.000 0.267 58 D C -0.291 176.007 176.300 -0.003 0.000 1.320 58 D CA 0.183 54.181 54.000 -0.003 0.000 0.951 58 D CB 0.295 41.094 40.800 -0.002 0.000 1.079 58 D HN 0.159 nan 8.370 nan 0.000 0.509 59 L N 2.750 123.970 121.223 -0.003 0.000 2.453 59 L HA 0.138 4.477 4.340 -0.000 0.000 0.272 59 L C -0.077 176.793 176.870 -0.001 0.000 1.182 59 L CA 0.165 55.003 54.840 -0.003 0.000 0.858 59 L CB 0.494 42.551 42.059 -0.004 0.000 1.120 59 L HN 0.252 nan 8.230 nan 0.000 0.474 60 M N 5.053 124.654 119.600 0.001 0.000 2.300 60 M HA 0.340 4.820 4.480 -0.000 0.000 0.348 60 M C -0.969 175.333 176.300 0.003 0.000 1.151 60 M CA -0.549 54.752 55.300 0.002 0.000 1.046 60 M CB 1.511 34.113 32.600 0.004 0.000 1.647 60 M HN 0.430 nan 8.290 nan 0.000 0.451 61 L N 3.930 125.155 121.223 0.003 0.000 2.307 61 L HA 0.402 4.742 4.340 -0.000 0.000 0.282 61 L C -0.133 176.740 176.870 0.004 0.000 1.051 61 L CA -0.174 54.668 54.840 0.003 0.000 0.804 61 L CB 1.436 43.496 42.059 0.002 0.000 1.197 61 L HN 0.666 nan 8.230 nan 0.000 0.431 62 K N 2.630 123.033 120.400 0.005 0.000 2.349 62 K HA 0.361 4.681 4.320 -0.000 0.000 0.289 62 K C 0.611 177.214 176.600 0.004 0.000 1.064 62 K CA 0.798 57.089 56.287 0.005 0.000 0.947 62 K CB 0.462 32.966 32.500 0.006 0.000 1.007 62 K HN 0.910 nan 8.250 nan 0.000 0.478 63 G N 2.059 110.861 108.800 0.004 0.000 2.192 63 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.193 63 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.193 63 G C -0.305 174.597 174.900 0.003 0.000 0.999 63 G CA -0.055 45.047 45.100 0.003 0.000 0.659 63 G HN 0.826 nan 8.290 nan 0.000 0.503 64 A N 0.579 123.401 122.820 0.003 0.000 2.355 64 A HA 0.849 5.169 4.320 -0.000 0.000 0.317 64 A C -2.393 175.193 177.584 0.003 0.000 1.094 64 A CA -1.456 50.582 52.037 0.002 0.000 0.764 64 A CB 1.115 20.116 19.000 0.002 0.000 1.230 64 A HN 0.151 nan 8.150 nan 0.000 0.448 65 P HA 0.174 nan 4.420 nan 0.000 0.257 65 P C 1.129 178.430 177.300 0.002 0.000 1.189 65 P CA 0.787 63.888 63.100 0.002 0.000 0.780 65 P CB 0.482 32.183 31.700 0.002 0.000 0.772 66 A N 5.143 127.965 122.820 0.003 0.000 1.883 66 A HA -0.188 4.132 4.320 -0.000 0.000 0.226 66 A C 0.829 178.415 177.584 0.003 0.000 1.512 66 A CA 2.175 54.214 52.037 0.003 0.000 0.738 66 A CB -1.328 17.675 19.000 0.004 0.000 0.848 66 A HN 0.625 nan 8.150 nan 0.000 0.477 67 L N -1.884 119.340 121.223 0.003 0.000 2.441 67 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 67 L C -0.747 176.124 176.870 0.002 0.000 0.973 67 L CA -1.947 52.894 54.840 0.002 0.000 0.842 67 L CB 0.230 42.290 42.059 0.002 0.000 1.239 67 L HN 0.373 nan 8.230 nan 0.000 0.406 68 N N 0.000 118.701 118.700 0.002 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 68 N CA 0.000 53.051 53.050 0.001 0.000 0.885 68 N CB 0.000 38.488 38.487 0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667