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 3ofn_1_R DATA FIRST_RESID 4 DATA SEQUENCE RKAGISYAAY LNVAAQAIRS SLKTELQTAS VLNRSQTDAF YTQYKNXXXA DATA SEQUENCE SEPTPITK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.288 176.300 -0.019 0.000 0.893 4 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 4 R CB 0.000 30.207 30.300 -0.154 0.000 0.687 5 K N 0.609 121.000 120.400 -0.014 0.000 1.966 5 K HA 0.817 5.137 4.320 -0.000 0.000 0.252 5 K C -0.305 176.299 176.600 0.006 0.000 1.033 5 K CA -0.283 56.001 56.287 -0.006 0.000 1.000 5 K CB 0.864 33.351 32.500 -0.021 0.000 1.778 5 K HN 0.415 nan 8.250 nan 0.000 0.750 6 A N -0.370 122.453 122.820 0.004 0.000 2.783 6 A HA -0.035 4.285 4.320 -0.000 0.000 0.292 6 A C 0.771 178.365 177.584 0.016 0.000 1.495 6 A CA 2.246 54.288 52.037 0.009 0.000 0.787 6 A CB -2.166 16.838 19.000 0.007 0.000 1.017 6 A HN 1.159 nan 8.150 nan 0.000 0.516 7 G N -2.339 106.473 108.800 0.020 0.000 2.911 7 G HA2 0.483 4.443 3.960 -0.000 0.000 0.103 7 G HA3 0.483 4.443 3.960 -0.000 0.000 0.103 7 G C 0.951 175.872 174.900 0.035 0.000 2.154 7 G CA 0.948 46.065 45.100 0.027 0.000 1.076 7 G HN 1.992 nan 8.290 nan 0.000 0.296 8 I N 2.271 122.868 120.570 0.045 0.000 3.003 8 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 8 I C 1.134 177.294 176.117 0.073 0.000 1.237 8 I CA 0.615 61.953 61.300 0.062 0.000 1.417 8 I CB 0.122 38.174 38.000 0.086 0.000 1.340 8 I HN 1.528 nan 8.210 nan 0.000 0.594 9 S N 2.691 118.441 115.700 0.084 0.000 2.681 9 S HA 0.475 4.945 4.470 -0.000 0.000 0.299 9 S C 0.770 175.479 174.600 0.183 0.000 1.113 9 S CA 0.046 58.312 58.200 0.109 0.000 1.013 9 S CB 0.898 64.144 63.200 0.077 0.000 1.076 9 S HN 1.140 nan 8.310 nan 0.000 0.534 10 Y N 1.859 122.202 120.300 0.073 0.000 2.151 10 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 10 Y C 2.492 178.496 175.900 0.173 0.000 1.166 10 Y CA 2.070 60.253 58.100 0.137 0.000 1.163 10 Y CB -1.042 37.470 38.460 0.087 0.000 0.974 10 Y HN 0.869 nan 8.280 nan 0.000 0.511 11 A N -0.262 122.585 122.820 0.045 0.000 1.929 11 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 11 A C 2.398 179.938 177.584 -0.073 0.000 1.176 11 A CA 1.507 53.500 52.037 -0.072 0.000 0.628 11 A CB -1.281 17.712 19.000 -0.011 0.000 0.816 11 A HN 0.523 nan 8.150 nan 0.000 0.444 12 A N -1.385 121.435 122.820 -0.000 0.000 2.014 12 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 12 A C 2.024 179.618 177.584 0.016 0.000 1.163 12 A CA 1.356 53.395 52.037 0.004 0.000 0.652 12 A CB -0.715 18.304 19.000 0.032 0.000 0.808 12 A HN 0.811 nan 8.150 nan 0.000 0.449 13 Y N 0.333 120.591 120.300 -0.070 0.000 2.163 13 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 13 Y C 1.818 177.645 175.900 -0.122 0.000 1.136 13 Y CA 1.835 59.891 58.100 -0.072 0.000 1.147 13 Y CB -0.289 38.150 38.460 -0.035 0.000 0.987 13 Y HN 0.169 nan 8.280 nan 0.000 0.509 14 L N 1.035 121.885 121.223 -0.623 0.000 2.131 14 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 14 L C 2.599 179.240 176.870 -0.382 0.000 1.092 14 L CA 1.512 55.947 54.840 -0.676 0.000 0.759 14 L CB -0.826 40.917 42.059 -0.527 0.000 0.903 14 L HN 0.486 nan 8.230 nan 0.000 0.435 15 N N 0.550 119.103 118.700 -0.244 0.000 2.025 15 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 15 N C 1.830 177.254 175.510 -0.144 0.000 1.044 15 N CA 2.061 55.019 53.050 -0.154 0.000 0.851 15 N CB 0.022 38.451 38.487 -0.096 0.000 1.036 15 N HN 0.077 nan 8.380 nan 0.000 0.422 16 V N 1.510 121.345 119.914 -0.132 0.000 2.439 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 16 V C 2.470 178.489 176.094 -0.125 0.000 1.074 16 V CA 2.043 64.284 62.300 -0.098 0.000 1.076 16 V CB -0.991 30.798 31.823 -0.056 0.000 0.664 16 V HN 0.497 nan 8.190 nan 0.000 0.461 17 A N -0.511 122.182 122.820 -0.212 0.000 1.935 17 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 17 A C 2.282 179.774 177.584 -0.153 0.000 1.178 17 A CA 1.264 53.180 52.037 -0.201 0.000 0.640 17 A CB -0.433 18.375 19.000 -0.321 0.000 0.825 17 A HN 0.550 nan 8.150 nan 0.000 0.447 18 A N -1.684 121.039 122.820 -0.162 0.000 2.169 18 A HA 0.012 4.332 4.320 -0.000 0.000 0.212 18 A C 2.014 179.548 177.584 -0.084 0.000 1.153 18 A CA 1.257 53.223 52.037 -0.117 0.000 0.756 18 A CB -0.155 18.771 19.000 -0.122 0.000 0.813 18 A HN 0.456 nan 8.150 nan 0.000 0.471 19 Q N -1.361 118.391 119.800 -0.081 0.000 2.423 19 Q HA 0.221 4.561 4.340 -0.000 0.000 0.231 19 Q C 1.937 177.909 176.000 -0.047 0.000 0.894 19 Q CA 0.867 56.635 55.803 -0.058 0.000 0.938 19 Q CB 0.231 28.937 28.738 -0.054 0.000 1.079 19 Q HN 0.552 nan 8.270 nan 0.000 0.552 20 A N 0.865 123.654 122.820 -0.052 0.000 2.167 20 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 20 A C 1.818 179.380 177.584 -0.036 0.000 1.151 20 A CA 0.650 52.663 52.037 -0.039 0.000 0.735 20 A CB -0.430 18.548 19.000 -0.036 0.000 0.802 20 A HN 0.463 nan 8.150 nan 0.000 0.467 21 I N -4.347 116.196 120.570 -0.044 0.000 3.228 21 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 21 I C 2.246 178.344 176.117 -0.033 0.000 1.221 21 I CA 0.910 62.188 61.300 -0.037 0.000 1.458 21 I CB -0.227 37.747 38.000 -0.042 0.000 1.105 21 I HN 0.116 nan 8.210 nan 0.000 0.445 22 R N 1.546 122.024 120.500 -0.036 0.000 2.148 22 R HA 0.206 4.546 4.340 -0.000 0.000 0.227 22 R C 2.035 178.320 176.300 -0.025 0.000 1.103 22 R CA 1.551 57.633 56.100 -0.031 0.000 0.983 22 R CB -1.926 28.353 30.300 -0.034 0.000 0.874 22 R HN 0.721 nan 8.270 nan 0.000 0.451 23 S N 0.632 116.317 115.700 -0.025 0.000 2.618 23 S HA 0.379 4.849 4.470 -0.000 0.000 0.242 23 S C 0.612 175.203 174.600 -0.016 0.000 0.972 23 S CA 0.392 58.581 58.200 -0.019 0.000 1.004 23 S CB -0.254 62.934 63.200 -0.019 0.000 0.778 23 S HN 0.837 nan 8.310 nan 0.000 0.459 24 S N -1.388 114.302 115.700 -0.016 0.000 2.777 24 S HA 0.636 5.106 4.470 -0.000 0.000 0.140 24 S C -0.473 174.119 174.600 -0.013 0.000 1.233 24 S CA 0.040 58.232 58.200 -0.013 0.000 1.157 24 S CB -0.839 62.353 63.200 -0.013 0.000 1.600 24 S HN 1.395 nan 8.310 nan 0.000 0.432 25 L N -0.605 120.611 121.223 -0.012 0.000 2.502 25 L HA 1.042 5.382 4.340 -0.000 0.000 0.253 25 L C 0.246 177.111 176.870 -0.009 0.000 1.070 25 L CA -0.887 53.946 54.840 -0.011 0.000 0.871 25 L CB -0.507 41.544 42.059 -0.012 0.000 1.487 25 L HN 0.976 nan 8.230 nan 0.000 0.408 26 K N 0.400 120.796 120.400 -0.008 0.000 2.511 26 K HA 0.448 4.768 4.320 -0.000 0.000 0.277 26 K C 1.407 178.003 176.600 -0.007 0.000 1.025 26 K CA 1.301 57.584 56.287 -0.006 0.000 1.112 26 K CB -1.551 30.945 32.500 -0.006 0.000 0.859 26 K HN 2.592 nan 8.250 nan 0.000 0.485 27 T N 1.200 115.751 114.554 -0.006 0.000 2.737 27 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 27 T C 2.237 176.934 174.700 -0.006 0.000 1.040 27 T CA 2.826 64.922 62.100 -0.006 0.000 1.142 27 T CB -0.539 68.326 68.868 -0.005 0.000 0.861 27 T HN 1.029 nan 8.240 nan 0.000 0.456 28 E N 0.330 120.527 120.200 -0.005 0.000 2.152 28 E HA 0.336 4.686 4.350 -0.000 0.000 0.192 28 E C 2.535 179.132 176.600 -0.006 0.000 0.983 28 E CA 1.501 57.898 56.400 -0.005 0.000 0.818 28 E CB -1.364 28.333 29.700 -0.005 0.000 0.758 28 E HN 1.019 nan 8.360 nan 0.000 0.467 29 L N -0.288 120.931 121.223 -0.007 0.000 2.376 29 L HA 0.484 4.824 4.340 -0.000 0.000 0.219 29 L C 2.497 179.361 176.870 -0.009 0.000 1.133 29 L CA 1.748 56.583 54.840 -0.008 0.000 0.816 29 L CB -2.005 40.049 42.059 -0.008 0.000 0.933 29 L HN 0.713 nan 8.230 nan 0.000 0.449 30 Q N 0.726 120.520 119.800 -0.010 0.000 2.489 30 Q HA 0.429 4.769 4.340 -0.000 0.000 0.231 30 Q C 0.694 176.688 176.000 -0.010 0.000 1.273 30 Q CA 0.525 56.321 55.803 -0.011 0.000 0.898 30 Q CB -1.202 27.530 28.738 -0.011 0.000 1.545 30 Q HN 0.770 nan 8.270 nan 0.000 0.538 31 T N 0.442 114.990 114.554 -0.011 0.000 2.689 31 T HA 0.485 4.835 4.350 -0.000 0.000 0.308 31 T C 1.736 176.430 174.700 -0.010 0.000 1.021 31 T CA 0.566 62.660 62.100 -0.009 0.000 0.973 31 T CB 0.469 69.332 68.868 -0.009 0.000 1.113 31 T HN 0.834 nan 8.240 nan 0.000 0.522 32 A N 0.459 123.274 122.820 -0.009 0.000 1.968 32 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 32 A C 2.353 179.931 177.584 -0.010 0.000 1.169 32 A CA 1.704 53.736 52.037 -0.008 0.000 0.638 32 A CB -0.858 18.138 19.000 -0.007 0.000 0.812 32 A HN 0.905 nan 8.150 nan 0.000 0.446 33 S N -1.034 114.660 115.700 -0.011 0.000 2.650 33 S HA 0.142 4.612 4.470 -0.000 0.000 0.219 33 S C 1.115 175.706 174.600 -0.015 0.000 0.960 33 S CA 0.798 58.991 58.200 -0.012 0.000 0.925 33 S CB 0.112 63.305 63.200 -0.012 0.000 0.775 33 S HN 0.176 nan 8.310 nan 0.000 0.525 34 V N 0.189 120.094 119.914 -0.015 0.000 3.212 34 V HA 0.163 4.283 4.120 -0.000 0.000 0.244 34 V C 2.969 179.052 176.094 -0.019 0.000 1.151 34 V CA 1.080 63.369 62.300 -0.018 0.000 1.119 34 V CB -0.069 31.744 31.823 -0.017 0.000 0.838 34 V HN 0.593 nan 8.190 nan 0.000 0.470 35 L N -0.208 121.006 121.223 -0.016 0.000 2.046 35 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 35 L C 2.030 178.889 176.870 -0.018 0.000 1.077 35 L CA 2.749 57.580 54.840 -0.015 0.000 0.747 35 L CB -1.642 40.410 42.059 -0.012 0.000 0.896 35 L HN 0.498 nan 8.230 nan 0.000 0.432 36 N N -1.012 117.677 118.700 -0.018 0.000 2.457 36 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 36 N C 1.913 177.408 175.510 -0.025 0.000 1.050 36 N CA 0.913 53.950 53.050 -0.020 0.000 0.906 36 N CB -0.077 38.400 38.487 -0.017 0.000 0.968 36 N HN 0.664 nan 8.380 nan 0.000 0.445 37 R N -0.038 120.447 120.500 -0.025 0.000 2.300 37 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 37 R C 0.533 176.813 176.300 -0.033 0.000 0.920 37 R CA 0.339 56.422 56.100 -0.029 0.000 1.046 37 R CB 0.386 30.669 30.300 -0.028 0.000 0.984 37 R HN -0.042 nan 8.270 nan 0.000 0.493 38 S N -1.030 114.651 115.700 -0.031 0.000 2.733 38 S HA 0.140 4.610 4.470 -0.000 0.000 0.247 38 S C -0.162 174.419 174.600 -0.032 0.000 1.043 38 S CA -0.096 58.085 58.200 -0.032 0.000 1.066 38 S CB 1.629 64.812 63.200 -0.028 0.000 1.045 38 S HN 0.378 nan 8.310 nan 0.000 0.586 39 Q N 1.026 120.806 119.800 -0.033 0.000 2.348 39 Q HA 0.718 5.058 4.340 -0.000 0.000 0.265 39 Q C -0.416 175.553 176.000 -0.051 0.000 0.998 39 Q CA -0.307 55.473 55.803 -0.037 0.000 0.831 39 Q CB 0.527 29.248 28.738 -0.029 0.000 1.251 39 Q HN 0.399 nan 8.270 nan 0.000 0.456 40 T N 0.893 115.406 114.554 -0.069 0.000 2.864 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.310 40 T C -0.063 174.534 174.700 -0.171 0.000 1.040 40 T CA -0.615 61.425 62.100 -0.099 0.000 0.977 40 T CB 0.347 69.164 68.868 -0.086 0.000 0.976 40 T HN 0.527 nan 8.240 nan 0.000 0.459 41 D N 2.013 122.297 120.400 -0.194 0.000 2.324 41 D HA 0.270 4.910 4.640 -0.000 0.000 0.235 41 D C 1.193 177.071 176.300 -0.704 0.000 1.095 41 D CA 0.176 53.988 54.000 -0.314 0.000 0.871 41 D CB 0.144 40.863 40.800 -0.135 0.000 0.906 41 D HN 0.751 nan 8.370 nan 0.000 0.522 42 A N 0.250 122.747 122.820 -0.538 0.000 2.407 42 A HA 0.508 4.828 4.320 -0.000 0.000 0.248 42 A C -0.293 176.851 177.584 -0.732 0.000 1.082 42 A CA -0.028 51.722 52.037 -0.477 0.000 0.785 42 A CB 0.254 19.159 19.000 -0.158 0.000 1.020 42 A HN 0.032 nan 8.150 nan 0.000 0.489 43 F N -0.743 119.251 119.950 0.074 0.000 2.640 43 F HA 0.653 5.180 4.527 -0.000 0.000 0.324 43 F C -0.556 175.328 175.800 0.141 0.000 1.077 43 F CA -0.553 57.462 58.000 0.026 0.000 0.965 43 F CB 1.883 40.861 39.000 -0.037 0.000 1.351 43 F HN 0.631 nan 8.300 nan 0.000 0.487 44 Y N -1.687 118.756 120.300 0.239 0.000 2.441 44 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 44 Y C -1.195 174.789 175.900 0.140 0.000 1.061 44 Y CA -1.342 56.852 58.100 0.156 0.000 1.032 44 Y CB 1.031 39.553 38.460 0.104 0.000 1.266 44 Y HN 0.456 nan 8.280 nan 0.000 0.441 45 T N 2.819 117.533 114.554 0.267 0.000 2.794 45 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 45 T C 0.110 174.978 174.700 0.279 0.000 0.987 45 T CA -0.314 61.903 62.100 0.194 0.000 0.993 45 T CB 1.310 70.284 68.868 0.178 0.000 0.939 45 T HN 0.974 nan 8.240 nan 0.000 0.449 46 Q N 1.854 121.759 119.800 0.175 0.000 2.354 46 Q HA 0.513 4.853 4.340 -0.000 0.000 0.244 46 Q C -1.290 174.770 176.000 0.100 0.000 0.969 46 Q CA -0.067 55.838 55.803 0.169 0.000 0.885 46 Q CB 0.326 29.128 28.738 0.107 0.000 1.241 46 Q HN 0.808 nan 8.270 nan 0.000 0.461 47 Y N -0.394 119.935 120.300 0.048 0.000 2.373 47 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 47 Y C 0.279 176.195 175.900 0.026 0.000 0.979 47 Y CA -0.199 57.921 58.100 0.034 0.000 1.080 47 Y CB 2.247 40.726 38.460 0.032 0.000 1.190 47 Y HN 0.829 nan 8.280 nan 0.000 0.446 48 K N 3.080 123.536 120.400 0.093 0.000 2.413 48 K HA 0.772 5.092 4.320 -0.000 0.000 0.257 48 K C -0.248 176.403 176.600 0.084 0.000 0.946 48 K CA -0.773 55.560 56.287 0.076 0.000 0.823 48 K CB 0.777 33.294 32.500 0.028 0.000 1.109 48 K HN 0.825 nan 8.250 nan 0.000 0.427 54 S N -0.322 115.287 115.700 -0.152 0.000 2.690 54 S HA 0.794 5.264 4.470 -0.000 0.000 0.291 54 S C 0.522 174.925 174.600 -0.327 0.000 1.138 54 S CA 0.870 58.752 58.200 -0.531 0.000 1.013 54 S CB 1.199 64.062 63.200 -0.560 0.000 1.053 54 S HN 1.844 nan 8.310 nan 0.000 0.539 55 E N 1.258 121.229 120.200 -0.382 0.000 2.790 55 E HA 0.483 4.833 4.350 -0.000 0.000 0.256 55 E C -2.225 174.287 176.600 -0.146 0.000 1.246 55 E CA -0.992 55.303 56.400 -0.175 0.000 1.041 55 E CB -0.863 28.779 29.700 -0.097 0.000 1.272 55 E HN 0.681 nan 8.360 nan 0.000 0.603 56 P HA 0.203 nan 4.420 nan 0.000 0.262 56 P C -0.315 176.948 177.300 -0.060 0.000 1.304 56 P CA 0.557 63.617 63.100 -0.066 0.000 0.859 56 P CB 0.500 32.176 31.700 -0.039 0.000 1.310 57 T N 1.128 115.644 114.554 -0.064 0.000 3.105 57 T HA 0.483 4.833 4.350 -0.000 0.000 0.321 57 T C -3.157 171.504 174.700 -0.066 0.000 1.135 57 T CA -1.529 60.537 62.100 -0.057 0.000 1.053 57 T CB 2.086 70.935 68.868 -0.031 0.000 1.133 57 T HN -0.221 nan 8.240 nan 0.000 0.463 58 P HA 0.449 nan 4.420 nan 0.000 0.235 58 P C 0.474 177.678 177.300 -0.160 0.000 1.870 58 P CA -0.271 62.770 63.100 -0.100 0.000 1.086 58 P CB -0.273 31.366 31.700 -0.102 0.000 1.797 59 I N -0.651 119.785 120.570 -0.224 0.000 3.378 59 I HA 0.489 4.659 4.170 -0.000 0.000 0.284 59 I C 0.926 176.858 176.117 -0.307 0.000 1.157 59 I CA -0.202 60.936 61.300 -0.271 0.000 1.193 59 I CB -0.339 37.497 38.000 -0.274 0.000 1.461 59 I HN 0.192 nan 8.210 nan 0.000 0.674 60 T N 0.905 115.383 114.554 -0.128 0.000 2.927 60 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 60 T C -0.092 174.604 174.700 -0.006 0.000 0.998 60 T CA 0.402 62.595 62.100 0.154 0.000 1.019 60 T CB 0.670 69.726 68.868 0.314 0.000 1.061 60 T HN 1.517 nan 8.240 nan 0.000 0.518 61 K N 0.000 120.425 120.400 0.041 0.000 2.780 61 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 61 K CA 0.000 56.372 56.287 0.141 0.000 0.838 61 K CB 0.000 32.659 32.500 0.265 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543