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 1y1b_14_A DATA FIRST_RESID 1 DATA SEQUENCE KPDcPLIcTM QYDPVcGSDG ITYGNAcMLL GAScRSDTPI ELVHKGRc 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 K HA 0.000 4.302 4.320 -0.029 0.000 0.191 1 K C 0.000 176.583 176.600 -0.029 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 2 P HA -0.055 4.343 4.420 -0.036 0.000 0.279 2 P C -1.629 175.649 177.300 -0.037 0.000 1.278 2 P CA -0.461 62.615 63.100 -0.041 0.000 0.846 2 P CB 0.465 32.131 31.700 -0.056 0.000 1.218 3 D N -4.155 116.221 120.400 -0.039 0.000 2.710 3 D HA -0.063 4.557 4.640 -0.033 0.000 0.276 3 D C -1.778 174.502 176.300 -0.034 0.000 1.267 3 D CA -0.808 53.172 54.000 -0.033 0.000 0.772 3 D CB 1.245 42.031 40.800 -0.024 0.000 1.299 3 D HN -0.122 8.222 8.370 -0.043 0.000 0.421 4 c N 1.082 119.666 118.600 -0.028 0.000 2.633 4 c HA 0.123 4.775 4.570 -0.032 -0.101 0.415 4 c C -0.485 173.593 174.090 -0.020 0.000 1.393 4 c CA -0.413 55.901 56.329 -0.025 0.000 1.700 4 c CB -1.843 40.657 42.510 -0.017 0.000 2.541 4 c HN 0.013 8.229 8.230 -0.024 0.000 0.603 5 P HA 0.134 4.545 4.420 -0.014 0.000 0.306 5 P C -1.414 175.881 177.300 -0.008 0.000 1.309 5 P CA -0.922 62.169 63.100 -0.015 0.000 0.759 5 P CB 0.988 32.678 31.700 -0.017 0.000 1.314 6 L N -0.033 121.188 121.223 -0.005 0.000 2.825 6 L HA 0.234 4.574 4.340 -0.000 0.000 0.236 6 L C -0.373 176.498 176.870 0.003 0.000 1.301 6 L CA -0.404 54.435 54.840 -0.001 0.000 0.977 6 L CB -0.218 41.840 42.059 -0.001 0.000 1.300 6 L HN 0.100 8.327 8.230 -0.006 0.000 0.486 7 I N -1.220 119.352 120.570 0.005 0.000 7.989 7 I HA -0.304 3.874 4.170 0.013 0.000 0.126 7 I C -0.469 175.654 176.117 0.009 0.000 1.847 7 I CA 0.144 61.450 61.300 0.010 0.000 2.041 7 I CB -0.743 37.264 38.000 0.012 0.000 3.747 7 I HN -0.184 8.028 8.210 0.003 0.000 0.170 8 c N 5.498 124.104 118.600 0.010 0.000 3.937 8 c HA 0.033 4.606 4.570 0.005 0.000 0.293 8 c C 0.364 174.464 174.090 0.017 0.000 1.297 8 c CA 0.774 57.108 56.329 0.009 0.000 1.770 8 c CB -0.101 42.412 42.510 0.004 0.000 2.159 8 c HN 0.174 8.410 8.230 0.011 0.000 0.490 9 T N -3.422 111.148 114.554 0.026 0.000 2.786 9 T HA 0.101 4.470 4.350 0.032 0.000 0.316 9 T C -1.373 173.362 174.700 0.059 0.000 1.503 9 T CA -0.267 61.855 62.100 0.036 0.000 1.019 9 T CB 0.903 69.790 68.868 0.031 0.000 1.415 9 T HN -0.550 7.706 8.240 0.027 0.000 0.496 10 M N 1.634 121.274 119.600 0.067 0.000 2.626 10 M HA 0.188 4.751 4.480 0.138 0.000 0.262 10 M C -0.088 176.290 176.300 0.129 0.000 1.256 10 M CA 0.069 55.432 55.300 0.104 0.000 0.981 10 M CB -0.146 32.495 32.600 0.069 0.000 1.492 10 M HN 0.148 8.469 8.290 0.051 0.000 0.474 11 Q N 0.015 119.880 119.800 0.107 0.000 3.254 11 Q HA -0.065 4.337 4.340 0.102 0.000 0.315 11 Q C -0.711 175.385 176.000 0.159 0.000 1.405 11 Q CA -1.019 54.849 55.803 0.108 0.000 0.966 11 Q CB -1.776 27.000 28.738 0.064 0.000 1.706 11 Q HN -0.186 8.032 8.270 0.083 0.102 0.525 12 Y N 2.320 122.629 120.300 0.016 0.000 2.498 12 Y HA -0.384 4.181 4.550 0.024 0.000 0.422 12 Y C 0.136 176.050 175.900 0.023 0.000 1.221 12 Y CA 0.871 58.983 58.100 0.020 0.000 1.673 12 Y CB -0.901 37.569 38.460 0.017 0.000 1.148 12 Y HN -0.395 8.018 8.280 0.345 0.074 0.453 13 D N 5.301 125.678 120.400 -0.040 0.000 2.739 13 D HA 0.418 5.060 4.640 0.002 0.000 0.335 13 D C -2.203 174.046 176.300 -0.085 0.000 1.216 13 D CA -2.848 51.134 54.000 -0.030 0.000 0.808 13 D CB 1.935 42.736 40.800 0.003 0.000 1.121 13 D HN 0.514 9.083 8.370 -0.104 -0.262 0.499 14 P HA 0.161 4.757 4.420 -0.171 -0.278 0.260 14 P C -1.497 175.786 177.300 -0.028 0.000 1.185 14 P CA 0.041 63.056 63.100 -0.141 0.000 0.763 14 P CB -0.017 31.584 31.700 -0.165 0.000 0.776 15 V N -3.167 116.761 119.914 0.023 0.000 2.588 15 V HA 0.498 4.933 4.120 0.062 -0.278 0.304 15 V C -1.226 174.954 176.094 0.143 0.000 1.042 15 V CA -2.940 59.401 62.300 0.068 0.000 0.877 15 V CB 2.568 34.416 31.823 0.040 0.000 0.996 15 V HN -0.130 8.081 8.190 0.036 0.000 0.425 16 c N 5.386 124.063 118.600 0.127 0.000 2.566 16 c HA 0.157 4.966 4.570 0.134 -0.158 0.393 16 c C 0.422 174.574 174.090 0.102 0.000 1.309 16 c CA 0.287 56.702 56.329 0.143 0.000 1.801 16 c CB -0.964 41.701 42.510 0.258 0.000 2.493 16 c HN 0.490 8.796 8.230 0.128 0.000 0.575 17 G N 5.095 114.077 108.800 0.303 0.000 2.356 17 G HA2 0.362 4.471 3.960 0.020 0.000 0.322 17 G HA3 0.362 4.464 3.960 0.310 0.044 0.322 17 G C -2.271 172.703 174.900 0.124 0.000 1.125 17 G CA -1.580 43.647 45.100 0.211 0.000 0.885 17 G HN 1.080 9.529 8.290 0.444 0.108 0.467 18 S N 2.693 118.389 115.700 -0.007 0.000 2.964 18 S HA -0.291 4.168 4.470 -0.020 0.000 0.356 18 S C -0.472 174.150 174.600 0.037 0.000 1.118 18 S CA 2.013 60.206 58.200 -0.011 0.000 1.581 18 S CB -0.260 62.916 63.200 -0.040 0.000 1.227 18 S HN 0.460 8.606 8.310 -0.057 0.130 0.594 19 D N 7.391 127.827 120.400 0.062 0.000 2.775 19 D HA -0.074 4.594 4.640 0.046 0.000 0.693 19 D C -0.241 176.092 176.300 0.057 0.000 0.434 19 D CA 0.774 54.816 54.000 0.070 0.000 1.178 19 D CB 0.628 41.499 40.800 0.118 0.000 1.270 19 D HN -0.047 8.356 8.370 0.055 0.000 0.310 20 G N 0.540 109.375 108.800 0.058 0.000 2.186 20 G HA2 -0.301 3.681 3.960 0.037 0.000 0.130 20 G HA3 -0.301 3.669 3.960 0.017 0.000 0.130 20 G C -1.103 173.776 174.900 -0.035 0.000 1.031 20 G CA 0.116 45.230 45.100 0.023 0.000 0.697 20 G HN -0.091 8.249 8.290 0.083 0.000 0.494 21 I N 0.132 120.655 120.570 -0.080 0.000 2.534 21 I HA 0.338 4.343 4.170 -0.274 0.000 0.288 21 I C -1.718 174.081 176.117 -0.530 0.000 1.077 21 I CA -1.448 59.627 61.300 -0.374 0.000 1.051 21 I CB 2.493 40.107 38.000 -0.643 0.000 1.234 21 I HN -0.632 7.600 8.210 0.035 0.000 0.425 22 T N 9.806 124.127 114.554 -0.389 0.000 2.782 22 T HA 0.061 4.493 4.350 -0.084 -0.133 0.298 22 T C -0.653 173.849 174.700 -0.330 0.000 0.944 22 T CA -0.185 61.777 62.100 -0.230 0.000 1.001 22 T CB -0.883 67.922 68.868 -0.106 0.000 0.932 22 T HN 0.373 8.426 8.240 -0.312 0.000 0.524 23 Y N 6.324 126.588 120.300 -0.059 0.000 2.299 23 Y HA -0.006 4.504 4.550 -0.065 0.000 0.335 23 Y C 1.570 177.384 175.900 -0.143 0.000 1.287 23 Y CA -0.030 58.023 58.100 -0.078 0.000 1.424 23 Y CB 0.784 39.207 38.460 -0.062 0.000 1.326 23 Y HN 0.076 8.464 8.280 0.181 0.000 0.567 24 G N -1.591 107.201 108.800 -0.014 0.000 2.471 24 G HA2 -0.313 3.363 3.960 -0.473 0.000 0.219 24 G HA3 -0.313 3.532 3.960 -0.192 0.000 0.219 24 G C -1.700 173.086 174.900 -0.190 0.000 1.125 24 G CA 0.500 45.457 45.100 -0.238 0.000 0.775 24 G HN 0.635 8.971 8.290 0.076 0.000 0.548 25 N N -4.741 113.937 118.700 -0.037 0.000 3.049 25 N HA 0.097 5.039 4.740 -0.043 -0.228 0.244 25 N C -1.023 174.475 175.510 -0.020 0.000 1.203 25 N CA -0.439 52.593 53.050 -0.031 0.000 0.945 25 N CB 2.402 40.875 38.487 -0.024 0.000 1.616 25 N HN -0.946 7.419 8.380 0.047 0.043 0.505 26 A N 1.208 124.008 122.820 -0.033 0.000 2.032 26 A HA -0.392 3.871 4.320 -0.095 0.000 0.221 26 A C 0.525 178.056 177.584 -0.088 0.000 1.165 26 A CA 3.353 55.349 52.037 -0.068 0.000 0.645 26 A CB -0.096 18.874 19.000 -0.050 0.000 0.807 26 A HN 0.771 8.906 8.150 -0.024 0.000 0.453 27 c N -4.866 113.701 118.600 -0.055 0.000 2.475 27 c HA -0.190 4.346 4.570 -0.056 0.000 0.279 27 c C 1.941 175.997 174.090 -0.057 0.000 1.322 27 c CA 2.779 59.079 56.329 -0.049 0.000 1.734 27 c CB -2.002 40.494 42.510 -0.023 0.000 2.005 27 c HN 0.082 8.245 8.230 -0.037 0.045 0.495 28 M N -0.461 119.114 119.600 -0.042 0.000 2.460 28 M HA -0.302 4.171 4.480 -0.012 0.000 0.263 28 M C 1.990 178.234 176.300 -0.094 0.000 1.071 28 M CA 3.213 58.500 55.300 -0.022 0.000 1.096 28 M CB -0.567 32.054 32.600 0.035 0.000 1.408 28 M HN -0.275 7.882 8.290 -0.031 0.115 0.463 29 L N -0.276 120.809 121.223 -0.229 0.000 1.993 29 L HA -0.262 3.608 4.340 -0.784 0.000 0.206 29 L C 1.630 178.321 176.870 -0.299 0.000 1.074 29 L CA 3.254 57.791 54.840 -0.505 0.000 0.746 29 L CB -0.121 41.573 42.059 -0.607 0.000 0.896 29 L HN -0.310 7.644 8.230 -0.175 0.171 0.435 30 L N -4.886 116.220 121.223 -0.195 0.000 2.197 30 L HA -0.317 3.942 4.340 -0.134 0.000 0.215 30 L C 2.715 179.528 176.870 -0.094 0.000 1.095 30 L CA 2.910 57.673 54.840 -0.127 0.000 0.764 30 L CB -1.467 40.539 42.059 -0.089 0.000 0.897 30 L HN -0.535 7.586 8.230 -0.182 0.000 0.436 31 G N -3.308 105.441 108.800 -0.084 0.000 2.464 31 G HA2 -0.244 3.694 3.960 -0.037 0.000 0.217 31 G HA3 -0.244 3.697 3.960 -0.033 0.000 0.217 31 G C 0.071 174.947 174.900 -0.040 0.000 1.138 31 G CA 1.324 46.396 45.100 -0.047 0.000 0.793 31 G HN -0.326 7.787 8.290 -0.098 0.119 0.539 32 A N 1.807 124.587 122.820 -0.067 0.000 1.861 32 A HA -0.228 4.099 4.320 0.011 0.000 0.212 32 A C 1.052 178.610 177.584 -0.042 0.000 1.199 32 A CA 2.513 54.532 52.037 -0.029 0.000 0.613 32 A CB -0.042 18.961 19.000 0.005 0.000 0.846 32 A HN 0.176 8.078 8.150 -0.120 0.177 0.446 33 S N -1.731 113.907 115.700 -0.103 0.000 2.400 33 S HA -0.355 4.086 4.470 -0.049 0.000 0.232 33 S C 1.636 176.208 174.600 -0.046 0.000 1.025 33 S CA 3.131 61.285 58.200 -0.077 0.000 0.993 33 S CB 0.083 63.215 63.200 -0.114 0.000 0.808 33 S HN 0.397 8.484 8.310 -0.178 0.116 0.478 34 c N 0.371 118.944 118.600 -0.047 0.000 2.500 34 c HA -0.138 4.414 4.570 -0.029 0.000 0.279 34 c C 1.359 175.439 174.090 -0.017 0.000 1.288 34 c CA 1.239 57.550 56.329 -0.031 0.000 1.710 34 c CB -0.470 42.021 42.510 -0.032 0.000 2.052 34 c HN -0.576 7.599 8.230 -0.061 0.018 0.488 35 R N -0.375 120.117 120.500 -0.013 0.000 2.320 35 R HA 0.052 4.390 4.340 -0.003 0.000 0.211 35 R C 0.553 176.856 176.300 0.005 0.000 0.931 35 R CA 0.974 57.073 56.100 -0.002 0.000 1.071 35 R CB -0.100 30.201 30.300 0.002 0.000 1.025 35 R HN -0.491 7.768 8.270 -0.019 0.000 0.495 36 S N 0.102 115.804 115.700 0.004 0.000 2.661 36 S HA 0.004 4.485 4.470 0.019 0.000 0.162 36 S C -0.159 174.446 174.600 0.009 0.000 0.788 36 S CA 1.320 59.528 58.200 0.013 0.000 1.003 36 S CB 0.828 64.041 63.200 0.023 0.000 0.713 36 S HN -0.089 8.022 8.310 -0.005 0.197 0.519 37 D N -4.107 116.297 120.400 0.006 0.000 1.446 37 D HA 0.067 4.708 4.640 0.001 0.000 0.811 37 D C -0.828 175.472 176.300 0.001 0.000 0.500 37 D CA 0.451 54.453 54.000 0.004 0.000 1.335 37 D CB 0.788 41.592 40.800 0.007 0.000 1.094 37 D HN 0.306 8.679 8.370 0.005 0.000 0.405 38 T N 2.314 116.870 114.554 0.004 0.000 2.867 38 T HA 0.393 4.742 4.350 -0.001 0.000 0.282 38 T C -1.950 172.745 174.700 -0.008 0.000 1.000 38 T CA -3.154 58.947 62.100 0.002 0.000 1.042 38 T CB 0.144 69.018 68.868 0.010 0.000 0.973 38 T HN -0.560 7.686 8.240 0.010 0.000 0.465 39 P HA 0.011 4.412 4.420 -0.032 0.000 0.249 39 P C -1.276 176.004 177.300 -0.032 0.000 1.737 39 P CA -0.465 62.620 63.100 -0.025 0.000 1.128 39 P CB -1.107 30.580 31.700 -0.021 0.000 1.942 40 I N 2.614 123.158 120.570 -0.045 0.000 2.754 40 I HA -0.102 4.230 4.170 -0.024 -0.176 0.285 40 I C -0.038 176.024 176.117 -0.091 0.000 1.166 40 I CA 0.678 61.942 61.300 -0.059 0.000 1.417 40 I CB 0.704 38.647 38.000 -0.094 0.000 1.382 40 I HN -0.211 7.942 8.210 -0.046 0.030 0.588 41 E N 2.985 123.135 120.200 -0.084 0.000 2.446 41 E HA 0.269 4.556 4.350 -0.105 0.000 0.267 41 E C -1.595 174.941 176.600 -0.106 0.000 0.955 41 E CA -1.578 54.767 56.400 -0.093 0.000 0.842 41 E CB 4.235 33.895 29.700 -0.067 0.000 1.504 41 E HN -0.375 7.952 8.360 -0.056 0.000 0.438 42 L N 0.596 121.758 121.223 -0.103 0.000 2.307 42 L HA 0.121 4.396 4.340 -0.109 0.000 0.284 42 L C -0.278 176.502 176.870 -0.149 0.000 1.023 42 L CA 0.077 54.851 54.840 -0.111 0.000 0.810 42 L CB 0.721 42.729 42.059 -0.085 0.000 1.231 42 L HN 0.292 8.468 8.230 -0.090 0.000 0.423 43 V N 0.956 120.707 119.914 -0.272 0.000 3.058 43 V HA 0.313 4.292 4.120 -0.236 0.000 0.233 43 V C -0.013 175.823 176.094 -0.430 0.000 1.255 43 V CA 0.437 62.465 62.300 -0.453 0.000 1.267 43 V CB 1.444 32.787 31.823 -0.800 0.000 1.049 43 V HN 0.377 8.404 8.190 -0.272 0.000 0.486 44 H N 0.885 119.967 119.070 0.019 0.000 2.679 44 H HA 0.358 4.920 4.556 0.009 0.000 0.360 44 H C -1.112 174.225 175.328 0.015 0.000 1.105 44 H CA -1.394 54.662 56.048 0.014 0.000 1.196 44 H CB 2.383 32.152 29.762 0.012 0.000 1.636 44 H HN -0.608 7.372 8.280 -0.499 0.000 0.531 45 K N 3.087 123.555 120.400 0.113 0.000 3.001 45 K HA 0.032 4.379 4.320 0.046 0.000 0.257 45 K C -1.070 175.565 176.600 0.058 0.000 1.290 45 K CA -0.516 55.808 56.287 0.061 0.000 1.252 45 K CB -1.653 30.870 32.500 0.037 0.000 1.656 45 K HN 0.437 8.759 8.250 0.120 0.000 0.351 46 G N -1.443 107.401 108.800 0.074 0.000 2.393 46 G HA2 0.081 4.181 3.960 0.025 0.000 0.264 46 G HA3 0.081 4.066 3.960 0.041 0.000 0.264 46 G C -1.635 173.293 174.900 0.047 0.000 1.221 46 G CA 0.252 45.379 45.100 0.046 0.000 0.912 46 G HN -0.690 7.590 8.290 0.106 0.074 0.483 47 R N 0.273 120.787 120.500 0.024 0.000 4.792 47 R HA -0.047 4.300 4.340 0.011 0.000 0.205 47 R C -0.465 175.841 176.300 0.009 0.000 1.875 47 R CA -0.681 55.427 56.100 0.013 0.000 1.588 47 R CB -2.125 28.177 30.300 0.002 0.000 1.401 47 R HN 0.291 8.572 8.270 0.018 0.000 0.834 48 c N 0.000 118.632 118.600 0.054 0.000 2.653 48 c HA 0.000 4.626 4.570 0.093 0.000 0.325 48 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 48 c CB 0.000 42.530 42.510 0.034 0.000 2.134 48 c HN 0.000 8.212 8.230 0.109 0.083 0.568