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 2fy9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSIGVVRKV DELGRIVMPI ELRRALDIAI KDSIEFFVDG DKIILKKYKP DATA SEQUENCE HGVC 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 2.646 123.044 120.400 -0.003 0.000 2.152 2 K HA 0.307 4.626 4.320 -0.002 0.000 0.257 2 K C -0.231 176.368 176.600 -0.002 0.000 0.961 2 K CA -1.115 55.171 56.287 -0.002 0.000 0.816 2 K CB 1.941 34.439 32.500 -0.003 0.000 1.501 2 K HN -0.093 8.218 8.250 -0.003 -0.062 0.417 3 S N 0.711 116.410 115.700 -0.001 0.000 2.359 3 S HA -0.273 4.196 4.470 -0.001 0.000 0.223 3 S C 1.104 175.703 174.600 -0.000 0.000 1.039 3 S CA 2.770 60.969 58.200 -0.001 0.000 1.042 3 S CB -0.578 62.622 63.200 -0.001 0.000 0.915 3 S HN 0.362 8.671 8.310 -0.001 0.000 0.439 4 I N -1.265 119.305 120.570 -0.000 0.000 2.400 4 I HA -0.044 4.127 4.170 0.001 0.000 0.248 4 I C 0.833 176.949 176.117 -0.001 0.000 1.109 4 I CA 0.220 61.520 61.300 -0.000 0.000 1.425 4 I CB 0.048 38.048 38.000 -0.000 0.000 1.094 4 I HN -0.449 7.760 8.210 -0.001 0.000 0.425 5 G N -0.436 108.363 108.800 -0.002 0.000 2.176 5 G HA2 -0.256 3.720 3.960 -0.003 0.000 0.252 5 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.252 5 G C -0.636 174.262 174.900 -0.004 0.000 1.024 5 G CA 0.276 45.375 45.100 -0.003 0.000 0.755 5 G HN -0.052 8.236 8.290 -0.003 0.000 0.507 6 V N -4.712 115.199 119.914 -0.005 0.000 2.540 6 V HA 0.377 4.493 4.120 -0.005 0.000 0.302 6 V C -1.424 174.665 176.094 -0.009 0.000 1.035 6 V CA -1.505 60.792 62.300 -0.006 0.000 0.873 6 V CB 1.729 33.549 31.823 -0.005 0.000 0.992 6 V HN -0.759 7.403 8.190 -0.005 0.025 0.428 7 V N 4.702 124.611 119.914 -0.009 0.000 2.581 7 V HA 0.188 4.299 4.120 -0.015 0.000 0.303 7 V C -0.517 175.569 176.094 -0.014 0.000 1.041 7 V CA -0.571 61.722 62.300 -0.013 0.000 0.907 7 V CB 1.840 33.657 31.823 -0.011 0.000 0.994 7 V HN 0.076 8.262 8.190 -0.008 0.000 0.442 8 R N 5.107 125.596 120.500 -0.019 0.000 2.828 8 R HA 0.252 4.583 4.340 -0.015 0.000 0.264 8 R C -0.980 175.308 176.300 -0.020 0.000 1.022 8 R CA -1.000 55.089 56.100 -0.019 0.000 1.021 8 R CB 1.822 32.107 30.300 -0.025 0.000 1.163 8 R HN 0.095 8.352 8.270 -0.022 0.000 0.494 9 K N 1.434 121.824 120.400 -0.017 0.000 2.358 9 K HA 0.273 4.582 4.320 -0.018 0.000 0.260 9 K C -0.655 175.935 176.600 -0.018 0.000 0.956 9 K CA -1.660 54.617 56.287 -0.016 0.000 0.834 9 K CB 1.004 33.497 32.500 -0.011 0.000 1.102 9 K HN 0.126 8.367 8.250 -0.015 0.000 0.431 10 V N 5.626 125.528 119.914 -0.021 0.000 2.694 10 V HA -0.338 3.897 4.120 -0.024 -0.130 0.306 10 V C 0.451 176.537 176.094 -0.013 0.000 1.054 10 V CA 1.230 63.518 62.300 -0.021 0.000 1.161 10 V CB 0.386 32.195 31.823 -0.023 0.000 0.916 10 V HN 0.464 8.641 8.190 -0.022 0.000 0.490 11 D N 7.562 127.956 120.400 -0.010 0.000 2.157 11 D HA -0.238 4.398 4.640 -0.005 0.000 0.197 11 D C 0.635 176.932 176.300 -0.005 0.000 0.995 11 D CA 2.610 56.607 54.000 -0.006 0.000 0.860 11 D CB 0.795 41.594 40.800 -0.003 0.000 1.016 11 D HN 0.435 8.798 8.370 -0.012 0.000 0.452 12 E N -5.337 114.861 120.200 -0.004 0.000 2.629 12 E HA -0.058 4.289 4.350 -0.005 0.000 0.196 12 E C 0.081 176.679 176.600 -0.002 0.000 0.977 12 E CA 0.392 56.790 56.400 -0.003 0.000 1.663 12 E CB 0.842 30.541 29.700 -0.002 0.000 2.258 12 E HN 0.107 8.465 8.360 -0.003 0.000 1.079 13 L N -0.635 120.588 121.223 -0.000 0.000 2.102 13 L HA 0.197 4.538 4.340 0.003 0.000 0.202 13 L C 1.342 178.212 176.870 -0.000 0.000 1.076 13 L CA 1.512 56.353 54.840 0.002 0.000 0.761 13 L CB 0.447 42.510 42.059 0.007 0.000 0.921 13 L HN -0.201 8.029 8.230 0.000 0.000 0.444 14 G N -5.974 102.823 108.800 -0.004 0.000 3.658 14 G HA2 -0.111 3.836 3.960 -0.022 0.000 0.220 14 G HA3 -0.111 3.843 3.960 -0.011 0.000 0.220 14 G C -1.104 173.785 174.900 -0.019 0.000 0.917 14 G CA -0.448 44.644 45.100 -0.014 0.000 0.865 14 G HN -0.297 7.991 8.290 -0.003 0.000 0.652 15 R N 0.661 121.158 120.500 -0.005 0.000 2.522 15 R HA 0.008 4.351 4.340 0.004 0.000 0.284 15 R C -1.058 175.235 176.300 -0.012 0.000 1.032 15 R CA 0.871 56.970 56.100 -0.001 0.000 1.049 15 R CB 0.343 30.649 30.300 0.009 0.000 0.956 15 R HN -0.155 8.115 8.270 0.001 0.000 0.422 16 I N -1.808 118.751 120.570 -0.018 0.000 3.343 16 I HA 0.341 4.502 4.170 -0.015 0.000 0.315 16 I C -2.171 173.940 176.117 -0.011 0.000 1.153 16 I CA -2.389 58.899 61.300 -0.021 0.000 0.952 16 I CB 3.454 41.431 38.000 -0.039 0.000 1.287 16 I HN 0.018 8.218 8.210 -0.017 0.000 0.472 17 V N 2.782 122.690 119.914 -0.010 0.000 2.328 17 V HA 0.252 4.375 4.120 0.005 0.000 0.278 17 V C -1.264 174.829 176.094 -0.003 0.000 1.021 17 V CA -1.274 61.025 62.300 -0.001 0.000 0.838 17 V CB 0.576 32.400 31.823 0.001 0.000 0.999 17 V HN 0.221 8.403 8.190 -0.014 0.000 0.447 18 M N 8.568 128.172 119.600 0.006 0.000 2.250 18 M HA 0.365 4.845 4.480 -0.001 0.000 0.344 18 M C -1.503 174.805 176.300 0.013 0.000 1.150 18 M CA -4.363 50.942 55.300 0.009 0.000 1.147 18 M CB -2.137 30.478 32.600 0.025 0.000 1.498 18 M HN 0.210 8.508 8.290 0.014 0.000 0.461 19 P HA 0.312 4.737 4.420 0.009 0.000 0.279 19 P C 0.469 177.778 177.300 0.015 0.000 1.252 19 P CA -1.419 61.687 63.100 0.011 0.000 0.811 19 P CB 1.103 32.807 31.700 0.007 0.000 1.035 20 I N 1.354 121.932 120.570 0.013 0.000 2.335 20 I HA -0.453 3.727 4.170 0.017 0.000 0.251 20 I C 0.932 177.058 176.117 0.014 0.000 1.129 20 I CA 2.272 63.581 61.300 0.014 0.000 1.402 20 I CB 0.015 38.022 38.000 0.011 0.000 1.069 20 I HN 0.436 8.652 8.210 0.011 0.000 0.424 21 E N -2.429 117.778 120.200 0.012 0.000 2.204 21 E HA -0.256 4.100 4.350 0.011 0.000 0.195 21 E C 2.567 179.176 176.600 0.016 0.000 0.990 21 E CA 3.098 59.505 56.400 0.012 0.000 0.821 21 E CB -1.067 28.638 29.700 0.009 0.000 0.750 21 E HN 0.572 8.919 8.360 0.011 0.019 0.477 22 L N -0.184 121.051 121.223 0.020 0.000 2.095 22 L HA -0.208 4.148 4.340 0.027 0.000 0.204 22 L C 1.224 178.113 176.870 0.032 0.000 1.080 22 L CA 3.351 58.208 54.840 0.028 0.000 0.759 22 L CB -0.080 42.000 42.059 0.035 0.000 0.914 22 L HN 0.038 8.104 8.230 0.019 0.175 0.439 23 R N -1.463 119.055 120.500 0.030 0.000 2.120 23 R HA -0.393 3.969 4.340 0.036 0.000 0.234 23 R C 2.723 179.037 176.300 0.024 0.000 1.123 23 R CA 4.012 60.130 56.100 0.029 0.000 0.975 23 R CB -0.222 30.093 30.300 0.026 0.000 0.866 23 R HN -0.400 7.814 8.270 0.027 0.071 0.446 24 R N -2.262 118.250 120.500 0.019 0.000 2.093 24 R HA -0.187 4.162 4.340 0.015 0.000 0.224 24 R C 1.730 178.039 176.300 0.015 0.000 1.101 24 R CA 2.338 58.447 56.100 0.015 0.000 0.979 24 R CB -0.188 30.119 30.300 0.012 0.000 0.877 24 R HN 0.202 8.265 8.270 0.019 0.218 0.441 25 A N -0.760 122.070 122.820 0.016 0.000 1.865 25 A HA -0.175 4.152 4.320 0.010 0.000 0.217 25 A C 0.849 178.443 177.584 0.016 0.000 1.191 25 A CA 2.373 54.419 52.037 0.015 0.000 0.623 25 A CB -0.070 18.941 19.000 0.018 0.000 0.826 25 A HN -0.217 7.751 8.150 0.018 0.193 0.444 26 L N -4.889 116.348 121.223 0.024 0.000 2.255 26 L HA -0.001 4.352 4.340 0.021 0.000 0.196 26 L C 0.845 177.730 176.870 0.025 0.000 1.202 26 L CA 1.048 55.904 54.840 0.027 0.000 0.819 26 L CB 1.193 43.277 42.059 0.041 0.000 1.006 26 L HN -0.373 7.874 8.230 0.028 0.000 0.480 27 D N -5.260 115.157 120.400 0.030 0.000 3.478 27 D HA -0.004 4.650 4.640 0.023 0.000 0.329 27 D C -1.501 174.816 176.300 0.029 0.000 1.124 27 D CA -0.003 54.014 54.000 0.028 0.000 0.888 27 D CB 1.691 42.509 40.800 0.031 0.000 1.789 27 D HN -0.410 7.980 8.370 0.033 0.000 0.318 28 I N 0.842 121.431 120.570 0.031 0.000 2.352 28 I HA 0.015 4.343 4.170 0.033 -0.138 0.290 28 I C -0.521 175.611 176.117 0.025 0.000 1.036 28 I CA -1.101 60.218 61.300 0.032 0.000 1.336 28 I CB 0.107 38.130 38.000 0.038 0.000 1.407 28 I HN -0.152 7.968 8.210 0.030 0.108 0.497 29 A N 9.429 132.263 122.820 0.023 0.000 2.035 29 A HA 0.221 4.551 4.320 0.017 0.000 0.208 29 A C -0.421 177.173 177.584 0.017 0.000 1.206 29 A CA 2.369 54.417 52.037 0.018 0.000 0.773 29 A CB 1.643 20.652 19.000 0.016 0.000 0.878 29 A HN 1.109 9.638 8.150 0.024 -0.364 0.469 30 I N -6.635 113.946 120.570 0.018 0.000 5.473 30 I HA -0.129 4.051 4.170 0.016 0.000 0.357 30 I C -1.404 174.724 176.117 0.018 0.000 1.098 30 I CA 1.233 62.542 61.300 0.016 0.000 1.647 30 I CB 0.148 38.156 38.000 0.013 0.000 2.069 30 I HN -0.307 7.915 8.210 0.020 0.000 0.703 31 K N -1.163 119.249 120.400 0.019 0.000 2.703 31 K HA 0.070 4.403 4.320 0.023 0.000 0.196 31 K C -0.661 175.953 176.600 0.023 0.000 1.457 31 K CA -0.186 56.112 56.287 0.019 0.000 1.115 31 K CB 1.225 33.732 32.500 0.011 0.000 1.661 31 K HN -0.152 8.109 8.250 0.018 0.000 0.552 32 D N -1.109 119.303 120.400 0.021 0.000 4.078 32 D HA -0.251 4.403 4.640 0.023 0.000 0.196 32 D C -1.052 175.263 176.300 0.024 0.000 0.717 32 D CA 2.061 56.076 54.000 0.026 0.000 0.950 32 D CB -0.208 40.612 40.800 0.034 0.000 0.423 32 D HN -0.156 8.225 8.370 0.018 0.000 0.373 33 S N -1.035 114.688 115.700 0.038 0.000 2.560 33 S HA 0.156 4.628 4.470 0.003 0.000 0.283 33 S C -1.834 172.800 174.600 0.056 0.000 1.141 33 S CA -0.392 57.828 58.200 0.033 0.000 0.902 33 S CB 2.264 65.498 63.200 0.056 0.000 1.104 33 S HN -0.106 8.232 8.310 0.047 0.000 0.454 34 I N 2.339 122.931 120.570 0.037 0.000 2.531 34 I HA 0.080 4.435 4.170 0.094 -0.129 0.283 34 I C -1.659 174.390 176.117 -0.115 0.000 1.083 34 I CA -0.121 61.226 61.300 0.077 0.000 1.071 34 I CB 2.394 40.523 38.000 0.214 0.000 1.210 34 I HN 0.364 8.570 8.210 -0.005 0.000 0.450 35 E N 7.024 127.159 120.200 -0.108 0.000 2.191 35 E HA 0.371 4.243 4.350 -0.796 0.000 0.278 35 E C -1.618 174.898 176.600 -0.140 0.000 0.972 35 E CA -2.136 54.066 56.400 -0.329 0.000 0.804 35 E CB 3.212 32.893 29.700 -0.033 0.000 1.110 35 E HN 0.720 9.003 8.360 0.032 0.097 0.394 36 F N 1.819 121.833 119.950 0.107 0.000 2.470 36 F HA 0.972 5.843 4.527 0.127 -0.268 0.329 36 F C -0.251 175.651 175.800 0.170 0.000 1.072 36 F CA -3.268 54.804 58.000 0.119 0.000 0.989 36 F CB 2.297 41.343 39.000 0.076 0.000 1.193 36 F HN 0.089 7.848 8.300 -0.901 0.000 0.481 37 F N 2.560 122.633 119.950 0.204 0.000 2.518 37 F HA 0.338 4.924 4.527 0.097 0.000 0.323 37 F C -2.285 173.572 175.800 0.095 0.000 1.129 37 F CA -1.218 56.848 58.000 0.110 0.000 0.920 37 F CB 3.859 42.897 39.000 0.063 0.000 1.160 37 F HN 0.630 9.158 8.300 0.468 0.052 0.440 38 V N 7.849 127.685 119.914 -0.130 0.000 2.509 38 V HA 0.272 4.607 4.120 0.093 -0.160 0.284 38 V C -1.804 174.283 176.094 -0.011 0.000 1.047 38 V CA -1.230 61.054 62.300 -0.027 0.000 0.952 38 V CB 1.192 32.976 31.823 -0.066 0.000 0.988 38 V HN 0.285 8.221 8.190 -0.423 0.000 0.469 39 D N 8.185 128.660 120.400 0.125 0.000 2.421 39 D HA 0.225 4.958 4.640 0.156 0.000 0.254 39 D C 0.015 176.363 176.300 0.081 0.000 1.238 39 D CA -0.844 53.253 54.000 0.162 0.000 0.919 39 D CB 1.363 42.312 40.800 0.248 0.000 1.152 39 D HN 0.530 8.852 8.370 0.109 0.113 0.552 40 G N 7.818 116.646 108.800 0.047 0.000 3.729 40 G HA2 -0.515 3.457 3.960 0.020 0.000 0.327 40 G HA3 -0.515 3.465 3.960 0.034 0.000 0.327 40 G C -0.143 174.768 174.900 0.017 0.000 1.293 40 G CA 2.231 47.349 45.100 0.029 0.000 1.011 40 G HN 0.528 8.842 8.290 0.039 0.000 0.673 41 D N 2.862 123.275 120.400 0.021 0.000 2.479 41 D HA 0.038 4.682 4.640 0.006 0.000 0.216 41 D C 0.061 176.369 176.300 0.014 0.000 1.110 41 D CA -0.362 53.645 54.000 0.012 0.000 0.841 41 D CB 1.017 41.821 40.800 0.008 0.000 1.040 41 D HN -0.001 8.386 8.370 0.028 0.000 0.505 42 K N -0.066 120.351 120.400 0.029 0.000 2.132 42 K HA 0.207 4.536 4.320 0.015 0.000 0.241 42 K C -1.759 174.871 176.600 0.051 0.000 1.000 42 K CA -0.889 55.417 56.287 0.033 0.000 0.911 42 K CB 2.542 35.067 32.500 0.041 0.000 1.093 42 K HN -0.081 8.088 8.250 0.040 0.105 0.460 43 I N -0.485 120.111 120.570 0.043 0.000 2.569 43 I HA 0.385 4.750 4.170 0.109 -0.129 0.296 43 I C -0.783 175.395 176.117 0.101 0.000 1.028 43 I CA -2.327 59.012 61.300 0.066 0.000 1.082 43 I CB 2.360 40.343 38.000 -0.028 0.000 1.264 43 I HN 0.174 8.398 8.210 0.024 0.000 0.429 44 I N 6.183 126.870 120.570 0.196 0.000 2.382 44 I HA 0.159 4.396 4.170 0.112 0.000 0.285 44 I C -1.618 174.639 176.117 0.233 0.000 1.007 44 I CA -1.166 60.243 61.300 0.182 0.000 1.142 44 I CB 1.749 39.858 38.000 0.183 0.000 1.289 44 I HN 0.835 9.096 8.210 0.266 0.108 0.453 45 L N 8.885 130.218 121.223 0.183 0.000 2.282 45 L HA 0.228 4.962 4.340 0.407 -0.149 0.288 45 L C -0.688 176.275 176.870 0.155 0.000 1.033 45 L CA -0.839 54.153 54.840 0.254 0.000 0.807 45 L CB 1.085 43.278 42.059 0.224 0.000 1.209 45 L HN 0.523 8.824 8.230 0.117 0.000 0.423 46 K N 0.286 120.775 120.400 0.149 0.000 2.551 46 K HA 0.274 4.637 4.320 0.071 0.000 0.269 46 K C -1.685 174.966 176.600 0.084 0.000 0.949 46 K CA -2.290 54.046 56.287 0.082 0.000 0.849 46 K CB 2.688 35.207 32.500 0.030 0.000 1.411 46 K HN 0.671 9.035 8.250 0.190 0.000 0.432 47 K N 0.993 121.434 120.400 0.068 0.000 2.187 47 K HA -0.191 4.390 4.320 0.098 -0.202 0.247 47 K C -0.167 176.498 176.600 0.109 0.000 1.019 47 K CA 0.986 57.324 56.287 0.086 0.000 0.893 47 K CB 0.737 33.277 32.500 0.067 0.000 1.025 47 K HN 0.359 8.640 8.250 0.051 0.000 0.500 48 Y N 2.882 123.184 120.300 0.003 0.000 2.262 48 Y HA -0.192 4.363 4.550 0.007 0.000 0.295 48 Y C 1.672 177.589 175.900 0.028 0.000 1.121 48 Y CA 3.680 61.784 58.100 0.007 0.000 1.144 48 Y CB 0.719 39.174 38.460 -0.008 0.000 1.043 48 Y HN 0.258 8.670 8.280 0.220 0.000 0.528 49 K N -0.853 119.604 120.400 0.094 0.000 2.015 49 K HA -0.161 4.162 4.320 0.005 0.000 0.216 49 K C -1.383 175.202 176.600 -0.025 0.000 1.052 49 K CA 2.818 59.119 56.287 0.023 0.000 0.937 49 K CB -1.638 30.900 32.500 0.062 0.000 0.719 49 K HN -0.052 8.316 8.250 0.197 0.000 0.446 50 P HA -0.017 4.406 4.420 0.006 0.000 0.268 50 P C -1.776 175.511 177.300 -0.022 0.000 1.485 50 P CA -0.436 62.661 63.100 -0.005 0.000 1.102 50 P CB -1.100 30.598 31.700 -0.004 0.000 1.501 51 H N 5.642 124.644 119.070 -0.113 0.000 3.138 51 H HA -0.267 4.186 4.556 -0.171 0.000 0.275 51 H C -0.559 174.715 175.328 -0.089 0.000 0.997 51 H CA 0.841 56.812 56.048 -0.129 0.000 1.460 51 H CB 0.708 30.395 29.762 -0.126 0.000 1.524 51 H HN -0.142 8.189 8.280 0.084 0.000 0.532 52 G N 5.690 114.210 108.800 -0.467 0.000 3.135 52 G HA2 0.117 3.869 3.960 -0.348 0.000 0.159 52 G HA3 0.117 3.916 3.960 -0.268 0.000 0.159 52 G C -1.344 173.241 174.900 -0.525 0.000 1.244 52 G CA -0.739 44.113 45.100 -0.414 0.000 0.965 52 G HN 0.473 8.538 8.290 -0.375 0.000 0.599 53 V N 0.731 120.434 119.914 -0.352 0.000 2.572 53 V HA 0.069 4.024 4.120 -0.276 0.000 0.291 53 V C -0.953 174.977 176.094 -0.274 0.000 1.039 53 V CA 1.267 63.376 62.300 -0.319 0.000 1.055 53 V CB -0.027 31.592 31.823 -0.340 0.000 0.969 53 V HN 0.150 8.160 8.190 -0.300 0.000 0.482 54 C N 0.000 119.247 119.300 -0.089 0.000 2.653 54 C HA 0.000 4.649 4.460 0.315 0.000 0.325 54 C CA 0.000 59.109 59.018 0.152 0.000 1.963 54 C CB 0.000 27.800 27.740 0.099 0.000 2.134 54 C HN 0.000 8.183 8.230 -0.078 0.000 0.568