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 3hry_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 Q N 1.394 121.198 119.800 0.006 0.000 2.246 2 Q HA 0.483 4.824 4.340 0.001 0.000 0.202 2 Q C -0.324 175.677 176.000 0.002 0.000 0.883 2 Q CA -0.070 55.736 55.803 0.006 0.000 0.952 2 Q CB 0.589 29.332 28.738 0.008 0.000 1.078 2 Q HN 0.501 nan 8.270 nan 0.000 0.493 3 S N 0.425 116.125 115.700 0.001 0.000 2.672 3 S HA 0.680 5.150 4.470 0.001 0.000 0.291 3 S C -1.581 173.019 174.600 -0.002 0.000 1.145 3 S CA -0.550 57.649 58.200 -0.002 0.000 1.013 3 S CB 1.264 64.463 63.200 -0.002 0.000 1.017 3 S HN 0.210 nan 8.310 nan 0.000 0.487 4 I N 5.818 126.386 120.570 -0.003 0.000 2.571 4 I HA 0.401 4.571 4.170 0.001 0.000 0.289 4 I C 0.302 176.417 176.117 -0.005 0.000 1.115 4 I CA -1.268 60.030 61.300 -0.003 0.000 1.045 4 I CB 1.531 39.529 38.000 -0.002 0.000 1.238 4 I HN 0.990 nan 8.210 nan 0.000 0.424 5 N N 3.480 122.177 118.700 -0.004 0.000 2.263 5 N HA 0.227 4.967 4.740 0.001 0.000 0.239 5 N C 1.626 177.132 175.510 -0.005 0.000 1.317 5 N CA 0.390 53.437 53.050 -0.005 0.000 0.909 5 N CB 0.505 38.990 38.487 -0.004 0.000 1.171 5 N HN 0.560 nan 8.380 nan 0.000 0.492 6 F N -0.307 119.639 119.950 -0.006 0.000 2.113 6 F HA -0.046 4.482 4.527 0.001 0.000 0.297 6 F C 2.750 178.547 175.800 -0.005 0.000 1.103 6 F CA 1.770 59.766 58.000 -0.006 0.000 1.248 6 F CB -1.130 37.867 39.000 -0.006 0.000 0.999 6 F HN 0.667 nan 8.300 nan 0.000 0.475 7 R N 0.649 121.146 120.500 -0.004 0.000 2.120 7 R HA -0.143 4.197 4.340 0.001 0.000 0.234 7 R C 2.205 178.503 176.300 -0.003 0.000 1.123 7 R CA 1.796 57.894 56.100 -0.003 0.000 0.975 7 R CB -0.950 29.348 30.300 -0.003 0.000 0.866 7 R HN 0.575 nan 8.270 nan 0.000 0.446 8 T N -1.342 113.210 114.554 -0.003 0.000 3.067 8 T HA 0.234 4.585 4.350 0.001 0.000 0.257 8 T C 1.601 176.299 174.700 -0.003 0.000 1.105 8 T CA 0.767 62.865 62.100 -0.002 0.000 1.104 8 T CB 0.003 68.870 68.868 -0.002 0.000 0.925 8 T HN 0.327 nan 8.240 nan 0.000 0.498 9 A N 1.516 124.334 122.820 -0.004 0.000 1.843 9 A HA 0.342 4.662 4.320 0.001 0.000 0.213 9 A C 2.776 180.358 177.584 -0.004 0.000 1.202 9 A CA 2.014 54.048 52.037 -0.004 0.000 0.607 9 A CB -0.989 18.007 19.000 -0.006 0.000 0.847 9 A HN 0.559 nan 8.150 nan 0.000 0.445 10 R N -0.616 119.881 120.500 -0.004 0.000 2.075 10 R HA 0.043 4.384 4.340 0.001 0.000 0.232 10 R C 2.467 178.765 176.300 -0.003 0.000 1.126 10 R CA 1.819 57.916 56.100 -0.004 0.000 0.963 10 R CB -2.139 28.158 30.300 -0.004 0.000 0.858 10 R HN 0.803 nan 8.270 nan 0.000 0.435 11 G N -0.936 107.862 108.800 -0.003 0.000 2.564 11 G HA2 0.021 3.982 3.960 0.001 0.000 0.216 11 G HA3 0.021 3.982 3.960 0.001 0.000 0.216 11 G C 0.933 175.832 174.900 -0.002 0.000 1.124 11 G CA 1.320 46.419 45.100 -0.002 0.000 0.764 11 G HN 1.013 nan 8.290 nan 0.000 0.550 12 N N -0.602 118.097 118.700 -0.002 0.000 2.381 12 N HA 0.296 5.036 4.740 0.001 0.000 0.257 12 N C 1.307 176.816 175.510 -0.001 0.000 1.409 12 N CA 0.241 53.291 53.050 -0.001 0.000 0.836 12 N CB -0.305 nan 38.487 nan 0.000 1.384 12 N HN 0.068 nan 8.380 nan 0.000 0.490 13 L N 0.339 121.561 121.223 -0.001 0.000 2.129 13 L HA -0.088 4.252 4.340 0.001 0.000 0.212 13 L C 2.713 179.582 176.870 -0.001 0.000 1.087 13 L CA 2.442 57.281 54.840 -0.002 0.000 0.757 13 L CB -0.398 41.660 42.059 -0.003 0.000 0.896 13 L HN 0.530 nan 8.230 nan 0.000 0.434 14 S N -0.566 115.134 115.700 -0.000 0.000 2.359 14 S HA -0.233 4.237 4.470 0.001 0.000 0.223 14 S C 1.884 176.485 174.600 0.001 0.000 1.039 14 S CA 1.765 59.965 58.200 0.000 0.000 1.042 14 S CB -0.329 62.872 63.200 0.000 0.000 0.915 14 S HN 0.624 nan 8.310 nan 0.000 0.439 15 E N 0.554 120.755 120.200 0.001 0.000 2.208 15 E HA -0.025 4.326 4.350 0.001 0.000 0.193 15 E C 2.321 178.922 176.600 0.003 0.000 0.988 15 E CA 0.729 57.130 56.400 0.002 0.000 0.828 15 E CB -0.740 28.961 29.700 0.002 0.000 0.763 15 E HN 0.474 nan 8.360 nan 0.000 0.478 16 V N 1.633 121.548 119.914 0.002 0.000 2.295 16 V HA -0.225 3.896 4.120 0.001 0.000 0.246 16 V C 2.284 178.381 176.094 0.004 0.000 1.049 16 V CA 1.299 63.600 62.300 0.002 0.000 1.024 16 V CB -0.328 31.495 31.823 0.000 0.000 0.648 16 V HN 0.197 nan 8.190 nan 0.000 0.447 17 L N -0.038 121.187 121.223 0.003 0.000 2.109 17 L HA -0.094 4.247 4.340 0.001 0.000 0.207 17 L C 2.165 179.039 176.870 0.006 0.000 1.086 17 L CA 1.598 56.440 54.840 0.004 0.000 0.760 17 L CB -2.067 39.994 42.059 0.003 0.000 0.910 17 L HN 0.461 nan 8.230 nan 0.000 0.437 18 N N 0.352 119.055 118.700 0.005 0.000 2.091 18 N HA -0.252 4.489 4.740 0.001 0.000 0.193 18 N C 1.305 176.819 175.510 0.007 0.000 1.021 18 N CA 1.733 54.786 53.050 0.005 0.000 0.862 18 N CB -0.150 38.340 38.487 0.004 0.000 1.018 18 N HN 0.535 nan 8.380 nan 0.000 0.429 19 N N -0.275 118.430 118.700 0.008 0.000 2.424 19 N HA 0.032 4.773 4.740 0.001 0.000 0.178 19 N C 1.601 177.119 175.510 0.014 0.000 1.060 19 N CA -0.063 52.993 53.050 0.010 0.000 0.901 19 N CB 0.471 38.964 38.487 0.009 0.000 0.979 19 N HN -0.049 nan 8.380 nan 0.000 0.451 20 V N 1.289 121.211 119.914 0.013 0.000 2.379 20 V HA -0.191 3.930 4.120 0.001 0.000 0.245 20 V C 2.206 178.311 176.094 0.018 0.000 1.044 20 V CA 1.628 63.939 62.300 0.018 0.000 1.036 20 V CB -0.349 31.483 31.823 0.015 0.000 0.664 20 V HN 0.378 nan 8.190 nan 0.000 0.453 21 E N 0.989 121.196 120.200 0.013 0.000 2.265 21 E HA -0.177 4.174 4.350 0.001 0.000 0.196 21 E C 1.776 178.382 176.600 0.010 0.000 0.996 21 E CA 1.376 57.782 56.400 0.010 0.000 0.832 21 E CB -0.219 29.485 29.700 0.007 0.000 0.756 21 E HN 0.563 nan 8.360 nan 0.000 0.491 22 A N 0.385 123.212 122.820 0.012 0.000 2.251 22 A HA 0.297 4.618 4.320 0.001 0.000 0.209 22 A C 1.035 178.627 177.584 0.014 0.000 1.187 22 A CA 0.399 52.443 52.037 0.011 0.000 0.823 22 A CB 0.129 19.134 19.000 0.010 0.000 0.846 22 A HN 0.233 nan 8.150 nan 0.000 0.486 23 G N 0.061 108.873 108.800 0.019 0.000 2.744 23 G HA2 0.474 4.435 3.960 0.001 0.000 0.309 23 G HA3 0.474 4.435 3.960 0.001 0.000 0.309 23 G C -0.692 174.231 174.900 0.038 0.000 1.328 23 G CA -0.276 44.840 45.100 0.026 0.000 1.034 23 G HN 0.152 nan 8.290 nan 0.000 0.518 24 E N 1.459 121.679 120.200 0.033 0.000 2.404 24 E HA 0.139 4.489 4.350 0.001 0.000 0.261 24 E C 0.323 176.952 176.600 0.048 0.000 1.074 24 E CA 0.002 56.424 56.400 0.037 0.000 0.917 24 E CB 0.524 30.239 29.700 0.025 0.000 0.965 24 E HN 0.574 nan 8.360 nan 0.000 0.433 25 E N 2.392 122.624 120.200 0.054 0.000 2.046 25 E HA 0.256 4.607 4.350 0.001 0.000 0.279 25 E C -0.759 175.858 176.600 0.029 0.000 0.989 25 E CA -0.574 55.858 56.400 0.054 0.000 0.798 25 E CB 1.187 30.925 29.700 0.065 0.000 1.086 25 E HN 0.108 nan 8.360 nan 0.000 0.399 26 V N 3.113 123.039 119.914 0.020 0.000 2.439 26 V HA 0.116 4.236 4.120 0.001 0.000 0.282 26 V C 0.204 176.298 176.094 0.000 0.000 1.039 26 V CA -0.438 61.867 62.300 0.009 0.000 0.913 26 V CB 1.371 33.198 31.823 0.006 0.000 0.983 26 V HN 0.694 nan 8.190 nan 0.000 0.460 27 E N 4.680 124.879 120.200 -0.003 0.000 2.113 27 E HA 0.451 4.801 4.350 0.001 0.000 0.273 27 E C -0.976 175.618 176.600 -0.009 0.000 0.924 27 E CA -0.548 55.847 56.400 -0.009 0.000 0.764 27 E CB 1.096 30.791 29.700 -0.009 0.000 1.104 27 E HN 0.642 nan 8.360 nan 0.000 0.406 28 I N 5.330 125.892 120.570 -0.013 0.000 2.287 28 I HA 0.113 4.284 4.170 0.001 0.000 0.290 28 I C 0.384 176.493 176.117 -0.013 0.000 1.069 28 I CA -0.345 60.947 61.300 -0.012 0.000 1.237 28 I CB 0.822 38.813 38.000 -0.014 0.000 1.418 28 I HN 0.502 nan 8.210 nan 0.000 0.481 29 T N 4.815 119.363 114.554 -0.010 0.000 2.909 29 T HA 0.625 4.975 4.350 0.001 0.000 0.286 29 T C -0.069 174.626 174.700 -0.008 0.000 1.002 29 T CA -0.866 61.229 62.100 -0.009 0.000 1.074 29 T CB 1.345 70.209 68.868 -0.008 0.000 0.984 29 T HN 0.588 nan 8.240 nan 0.000 0.495 30 R N 1.716 122.211 120.500 -0.008 0.000 2.837 30 R HA 0.495 4.836 4.340 0.001 0.000 0.271 30 R C -0.592 175.705 176.300 -0.006 0.000 0.993 30 R CA -1.193 54.903 56.100 -0.007 0.000 0.931 30 R CB 1.563 31.858 30.300 -0.008 0.000 1.206 30 R HN 0.627 nan 8.270 nan 0.000 0.474 31 R N 0.622 121.119 120.500 -0.006 0.000 2.488 31 R HA 0.120 4.461 4.340 0.001 0.000 0.306 31 R C 0.497 176.794 176.300 -0.005 0.000 1.271 31 R CA 1.599 57.696 56.100 -0.005 0.000 1.022 31 R CB -0.575 29.722 30.300 -0.004 0.000 1.054 31 R HN 1.049 nan 8.270 nan 0.000 0.500 32 G N 2.373 111.170 108.800 -0.005 0.000 2.238 32 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 32 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 32 G C 0.054 174.950 174.900 -0.005 0.000 0.996 32 G CA -0.535 44.562 45.100 -0.005 0.000 0.632 32 G HN 0.435 nan 8.290 nan 0.000 0.503 33 R N 1.259 121.755 120.500 -0.006 0.000 2.643 33 R HA 0.677 5.018 4.340 0.001 0.000 0.272 33 R C 0.543 176.838 176.300 -0.009 0.000 0.995 33 R CA 0.241 56.337 56.100 -0.007 0.000 1.032 33 R CB 0.365 30.660 30.300 -0.008 0.000 1.126 33 R HN 0.602 nan 8.270 nan 0.000 0.505 34 E N 2.278 122.472 120.200 -0.010 0.000 2.415 34 E HA 0.191 4.541 4.350 0.001 0.000 0.262 34 E C -2.159 174.433 176.600 -0.013 0.000 1.038 34 E CA -1.291 55.103 56.400 -0.011 0.000 0.921 34 E CB -0.778 28.915 29.700 -0.012 0.000 0.950 34 E HN 0.242 nan 8.360 nan 0.000 0.438 35 P HA 0.566 nan 4.420 nan 0.000 0.278 35 P C -0.922 176.365 177.300 -0.022 0.000 1.238 35 P CA 0.013 63.103 63.100 -0.016 0.000 0.794 35 P CB 1.698 33.389 31.700 -0.014 0.000 0.955 36 A N 1.726 124.532 122.820 -0.024 0.000 2.347 36 A HA 0.810 5.130 4.320 0.001 0.000 0.301 36 A C -1.151 176.413 177.584 -0.033 0.000 1.163 36 A CA -0.640 51.377 52.037 -0.033 0.000 0.860 36 A CB 1.108 20.086 19.000 -0.036 0.000 1.367 36 A HN 0.320 nan 8.150 nan 0.000 0.461 37 V N 0.680 120.567 119.914 -0.045 0.000 2.567 37 V HA 0.360 4.480 4.120 0.001 0.000 0.298 37 V C -0.801 175.267 176.094 -0.045 0.000 1.047 37 V CA -0.053 62.225 62.300 -0.036 0.000 0.880 37 V CB 1.364 33.166 31.823 -0.034 0.000 1.009 37 V HN 0.782 nan 8.190 nan 0.000 0.429 38 I N 5.689 126.245 120.570 -0.024 0.000 2.306 38 I HA 0.721 4.891 4.170 0.001 0.000 0.288 38 I C -0.737 175.384 176.117 0.006 0.000 1.036 38 I CA -0.237 61.050 61.300 -0.022 0.000 1.221 38 I CB 1.049 39.039 38.000 -0.017 0.000 1.385 38 I HN 0.526 nan 8.210 nan 0.000 0.472 39 V N 6.544 126.469 119.914 0.017 0.000 2.914 39 V HA 0.557 4.677 4.120 0.001 0.000 0.314 39 V C 0.007 176.138 176.094 0.061 0.000 1.084 39 V CA -0.329 62.012 62.300 0.069 0.000 0.963 39 V CB 2.546 34.462 31.823 0.156 0.000 1.025 39 V HN 0.864 nan 8.190 nan 0.000 0.432 40 S N 4.293 120.029 115.700 0.060 0.000 2.546 40 S HA 0.071 4.541 4.470 0.001 0.000 0.290 40 S C 1.121 175.757 174.600 0.060 0.000 1.290 40 S CA 0.726 58.951 58.200 0.041 0.000 1.069 40 S CB 0.618 63.832 63.200 0.023 0.000 0.846 40 S HN 1.013 nan 8.310 nan 0.000 0.495 41 K N 3.392 123.825 120.400 0.055 0.000 2.034 41 K HA -0.241 4.080 4.320 0.001 0.000 0.214 41 K C 2.261 178.900 176.600 0.065 0.000 1.051 41 K CA 1.713 58.052 56.287 0.086 0.000 0.931 41 K CB -1.061 31.476 32.500 0.061 0.000 0.715 41 K HN 0.855 nan 8.250 nan 0.000 0.446 42 A N 0.443 123.273 122.820 0.016 0.000 1.940 42 A HA -0.250 4.070 4.320 0.001 0.000 0.221 42 A C 2.217 179.755 177.584 -0.076 0.000 1.190 42 A CA 2.638 54.660 52.037 -0.024 0.000 0.647 42 A CB -1.233 17.750 19.000 -0.028 0.000 0.821 42 A HN 0.585 nan 8.150 nan 0.000 0.457 43 T N -1.714 112.785 114.554 -0.092 0.000 2.852 43 T HA 0.013 4.363 4.350 0.001 0.000 0.256 43 T C 1.606 176.043 174.700 -0.440 0.000 1.038 43 T CA 1.171 63.105 62.100 -0.276 0.000 1.141 43 T CB -0.327 68.405 68.868 -0.226 0.000 0.869 43 T HN 0.480 nan 8.240 nan 0.000 0.439 44 F N 2.609 122.422 119.950 -0.228 0.000 2.134 44 F HA -0.059 4.468 4.527 0.000 0.000 0.299 44 F C 2.283 178.059 175.800 -0.041 0.000 1.097 44 F CA 1.119 59.104 58.000 -0.026 0.000 1.264 44 F CB -0.238 38.829 39.000 0.112 0.000 1.001 44 F HN -0.041 nan 8.300 nan 0.000 0.479 45 E N 0.520 120.644 120.200 -0.127 0.000 2.219 45 E HA -0.221 4.129 4.350 0.001 0.000 0.198 45 E C 2.206 178.653 176.600 -0.255 0.000 0.998 45 E CA 1.116 57.398 56.400 -0.198 0.000 0.818 45 E CB -0.532 29.131 29.700 -0.063 0.000 0.741 45 E HN 0.550 nan 8.360 nan 0.000 0.477 46 A N -0.441 122.209 122.820 -0.282 0.000 1.943 46 A HA -0.061 4.260 4.320 0.001 0.000 0.213 46 A C 1.810 179.270 177.584 -0.208 0.000 1.181 46 A CA 0.335 52.225 52.037 -0.245 0.000 0.653 46 A CB -0.440 18.407 19.000 -0.254 0.000 0.833 46 A HN 0.129 nan 8.150 nan 0.000 0.451 47 Y N 0.530 120.718 120.300 -0.187 0.000 2.070 47 Y HA -0.223 4.327 4.550 0.001 0.000 0.280 47 Y C 2.374 178.097 175.900 -0.296 0.000 1.148 47 Y CA 1.605 59.593 58.100 -0.186 0.000 1.125 47 Y CB -0.855 37.539 38.460 -0.110 0.000 0.975 47 Y HN 0.269 nan 8.280 nan 0.000 0.492 48 K N 0.450 120.591 120.400 -0.433 0.000 2.044 48 K HA -0.268 4.052 4.320 0.001 0.000 0.210 48 K C 2.288 178.765 176.600 -0.205 0.000 1.049 48 K CA 2.029 58.054 56.287 -0.437 0.000 0.927 48 K CB -0.195 31.876 32.500 -0.715 0.000 0.713 48 K HN 0.205 nan 8.250 nan 0.000 0.443 49 K N 0.567 120.855 120.400 -0.187 0.000 2.009 49 K HA -0.096 4.224 4.320 0.001 0.000 0.210 49 K C 0.101 176.661 176.600 -0.066 0.000 1.049 49 K CA 1.157 57.379 56.287 -0.108 0.000 0.929 49 K CB -0.355 32.085 32.500 -0.100 0.000 0.714 49 K HN 0.208 nan 8.250 nan 0.000 0.440 50 A N 0.211 123.000 122.820 -0.051 0.000 2.572 50 A HA 0.159 4.479 4.320 0.001 0.000 0.256 50 A C 0.628 178.203 177.584 -0.015 0.000 1.041 50 A CA 0.930 52.956 52.037 -0.019 0.000 0.790 50 A CB -0.110 nan 19.000 nan 0.000 0.947 50 A HN 0.589 nan 8.150 nan 0.000 0.518 51 A N 1.710 124.522 122.820 -0.013 0.000 2.263 51 A HA 0.562 4.883 4.320 0.001 0.000 0.200 51 A C 0.973 178.547 177.584 -0.017 0.000 1.428 51 A CA 1.246 53.274 52.037 -0.015 0.000 1.050 51 A CB -0.540 18.455 19.000 -0.007 0.000 1.226 51 A HN 2.024 nan 8.150 nan 0.000 0.501 52 L N -0.176 121.038 121.223 -0.014 0.000 2.778 52 L HA 0.776 5.117 4.340 0.001 0.000 0.246 52 L C -1.040 175.825 176.870 -0.008 0.000 1.820 52 L CA -0.162 54.671 54.840 -0.012 0.000 1.986 52 L CB -0.392 41.658 42.059 -0.014 0.000 2.298 52 L HN 0.355 nan 8.230 nan 0.000 0.580 53 D N -0.630 119.767 120.400 -0.006 0.000 2.629 53 D HA 0.584 5.224 4.640 0.001 0.000 0.250 53 D C -0.026 176.271 176.300 -0.004 0.000 1.126 53 D CA 0.259 54.257 54.000 -0.004 0.000 0.852 53 D CB 2.196 42.995 40.800 -0.003 0.000 1.335 53 D HN 0.896 nan 8.370 nan 0.000 0.518 54 A N 2.375 125.193 122.820 -0.003 0.000 2.470 54 A HA 0.185 4.505 4.320 0.001 0.000 0.251 54 A C 0.534 178.116 177.584 -0.003 0.000 1.245 54 A CA -0.240 51.796 52.037 -0.003 0.000 0.932 54 A CB 0.049 19.048 19.000 -0.002 0.000 1.037 54 A HN 0.465 nan 8.150 nan 0.000 0.522 55 E N 0.000 120.197 120.200 -0.004 0.000 2.725 55 E HA 0.000 4.351 4.350 0.001 0.000 0.291 55 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 55 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440