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 1a93_1_A DATA FIRST_RESID 3 DATA SEQUENCE CGGVQAEEQK LISEEDLLRK RREQLKHKLE QL 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 3 C HA 0.000 4.460 4.460 0.000 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 0.000 0.000 1.963 3 C CB 0.000 27.740 27.740 0.000 0.000 2.134 4 G N 1.883 110.684 108.800 0.000 0.000 2.742 4 G HA2 -0.004 3.956 3.960 0.000 0.000 0.204 4 G HA3 -0.004 3.956 3.960 0.000 0.000 0.204 4 G C -0.235 174.665 174.900 0.000 0.000 1.126 4 G CA 0.525 45.625 45.100 0.000 0.000 0.829 4 G HN 0.264 8.554 8.290 0.000 0.000 0.574 5 G N 0.265 109.065 108.800 0.000 0.000 4.552 5 G HA2 0.165 4.125 3.960 0.000 0.000 0.281 5 G HA3 0.165 4.125 3.960 0.000 0.000 0.281 5 G C -0.736 174.164 174.900 0.000 0.000 1.037 5 G CA -0.066 45.034 45.100 0.000 0.000 0.806 5 G HN -0.235 8.055 8.290 0.000 0.000 0.495 6 V N 2.525 122.439 119.914 0.000 0.000 2.379 6 V HA -0.339 3.782 4.120 0.000 0.000 0.245 6 V C 1.502 177.596 176.094 0.000 0.000 1.044 6 V CA 2.373 64.673 62.300 0.000 0.000 1.036 6 V CB 0.283 32.106 31.823 0.000 0.000 0.664 6 V HN 0.029 8.219 8.190 0.000 0.000 0.453 7 Q N -0.021 119.779 119.800 0.000 0.000 2.084 7 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 7 Q C 2.506 178.506 176.000 0.000 0.000 0.978 7 Q CA 3.550 59.353 55.803 0.000 0.000 0.844 7 Q CB -0.683 28.055 28.738 0.000 0.000 0.898 7 Q HN 0.398 8.668 8.270 0.000 0.000 0.426 8 A N -0.213 122.607 122.820 0.000 0.000 1.877 8 A HA -0.235 4.086 4.320 0.001 0.000 0.216 8 A C 2.224 179.808 177.584 0.000 0.000 1.186 8 A CA 3.040 55.077 52.037 0.000 0.000 0.620 8 A CB -1.052 17.948 19.000 0.000 0.000 0.822 8 A HN 0.199 8.349 8.150 0.000 0.000 0.443 9 E N -1.819 118.382 120.200 0.000 0.000 2.106 9 E HA -0.359 3.991 4.350 0.000 0.000 0.192 9 E C 2.269 178.869 176.600 0.000 0.000 0.984 9 E CA 3.039 59.439 56.400 0.000 0.000 0.806 9 E CB -0.033 29.667 29.700 0.000 0.000 0.750 9 E HN -0.349 8.012 8.360 0.000 0.000 0.458 10 E N 0.018 120.218 120.200 0.000 0.000 2.072 10 E HA -0.330 4.020 4.350 0.000 0.000 0.191 10 E C 2.076 178.677 176.600 0.000 0.000 0.985 10 E CA 2.944 59.344 56.400 0.000 0.000 0.801 10 E CB 0.023 29.723 29.700 0.000 0.000 0.750 10 E HN 0.191 8.439 8.360 0.000 0.113 0.452 11 Q N -0.943 118.857 119.800 0.001 0.000 2.170 11 Q HA -0.309 4.031 4.340 0.001 0.000 0.203 11 Q C 2.143 178.143 176.000 0.001 0.000 0.976 11 Q CA 3.051 58.854 55.803 0.001 0.000 0.858 11 Q CB 0.076 28.814 28.738 0.001 0.000 0.907 11 Q HN 0.378 8.529 8.270 0.000 0.119 0.433 12 K N -0.358 120.042 120.400 0.001 0.000 2.116 12 K HA -0.214 4.106 4.320 0.001 0.000 0.203 12 K C 2.449 179.049 176.600 0.001 0.000 1.052 12 K CA 2.963 59.250 56.287 0.001 0.000 0.952 12 K CB -0.153 32.347 32.500 0.001 0.000 0.729 12 K HN -0.546 7.594 8.250 0.001 0.110 0.446 13 L N -0.618 120.605 121.223 0.000 0.000 2.046 13 L HA -0.385 3.955 4.340 0.000 0.000 0.208 13 L C 2.344 179.215 176.870 0.000 0.000 1.077 13 L CA 3.131 57.971 54.840 0.000 0.000 0.747 13 L CB -0.035 42.024 42.059 -0.000 0.000 0.896 13 L HN -0.137 8.014 8.230 0.000 0.078 0.432 14 I N -1.007 119.564 120.570 0.000 0.000 2.163 14 I HA -0.633 3.537 4.170 0.000 0.000 0.240 14 I C 1.628 177.745 176.117 0.001 0.000 1.081 14 I CA 4.744 66.044 61.300 0.001 0.000 1.353 14 I CB -0.360 37.640 38.000 0.001 0.000 1.054 14 I HN 0.074 8.285 8.210 0.000 0.000 0.407 15 S N -0.112 115.589 115.700 0.001 0.000 2.383 15 S HA -0.431 4.041 4.470 0.002 0.000 0.229 15 S C 2.261 176.862 174.600 0.002 0.000 1.030 15 S CA 3.781 61.982 58.200 0.002 0.000 1.002 15 S CB -0.450 62.752 63.200 0.002 0.000 0.829 15 S HN -0.419 7.892 8.310 0.001 0.000 0.467 16 E N 1.349 121.549 120.200 0.001 0.000 2.072 16 E HA -0.300 4.051 4.350 0.001 0.000 0.191 16 E C 1.774 178.374 176.600 0.001 0.000 0.985 16 E CA 2.827 59.228 56.400 0.001 0.000 0.801 16 E CB -0.025 29.675 29.700 0.001 0.000 0.750 16 E HN 0.097 8.339 8.360 0.001 0.119 0.452 17 E N -0.554 119.646 120.200 0.000 0.000 2.072 17 E HA -0.318 4.032 4.350 -0.001 0.000 0.191 17 E C 2.027 178.627 176.600 -0.000 0.000 0.985 17 E CA 2.977 59.376 56.400 -0.001 0.000 0.801 17 E CB -0.036 29.663 29.700 -0.001 0.000 0.750 17 E HN -0.183 7.989 8.360 0.000 0.188 0.452 18 D N 0.057 120.458 120.400 0.001 0.000 2.178 18 D HA -0.234 4.407 4.640 0.002 0.000 0.201 18 D C 2.333 178.635 176.300 0.003 0.000 0.980 18 D CA 3.256 57.258 54.000 0.002 0.000 0.842 18 D CB 0.223 41.025 40.800 0.003 0.000 0.948 18 D HN 0.168 8.429 8.370 0.001 0.110 0.472 19 L N -0.177 121.048 121.223 0.003 0.000 2.046 19 L HA -0.320 4.024 4.340 0.006 0.000 0.208 19 L C 1.894 178.766 176.870 0.004 0.000 1.077 19 L CA 2.856 57.699 54.840 0.004 0.000 0.747 19 L CB 0.079 42.141 42.059 0.003 0.000 0.896 19 L HN -0.507 7.612 8.230 0.002 0.112 0.432 20 L N -2.542 118.682 121.223 0.001 0.000 2.141 20 L HA -0.426 3.914 4.340 0.000 0.000 0.209 20 L C 2.192 179.060 176.870 -0.003 0.000 1.094 20 L CA 2.939 57.778 54.840 -0.001 0.000 0.763 20 L CB -0.373 41.685 42.059 -0.003 0.000 0.908 20 L HN -0.675 7.555 8.230 0.001 0.000 0.437 21 R N -1.138 119.361 120.500 -0.003 0.000 2.096 21 R HA -0.394 3.939 4.340 -0.011 0.000 0.235 21 R C 2.247 178.546 176.300 -0.002 0.000 1.127 21 R CA 3.844 59.941 56.100 -0.005 0.000 0.968 21 R CB -0.393 29.905 30.300 -0.003 0.000 0.861 21 R HN -0.232 7.926 8.270 -0.001 0.112 0.440 22 K N -0.552 119.852 120.400 0.006 0.000 2.097 22 K HA -0.284 4.050 4.320 0.023 0.000 0.206 22 K C 2.213 178.825 176.600 0.019 0.000 1.049 22 K CA 3.250 59.547 56.287 0.017 0.000 0.933 22 K CB -0.227 32.284 32.500 0.019 0.000 0.717 22 K HN -0.277 7.891 8.250 0.006 0.085 0.442 23 R N -1.134 119.372 120.500 0.010 0.000 2.115 23 R HA -0.228 4.123 4.340 0.019 0.000 0.226 23 R C 2.045 178.344 176.300 -0.002 0.000 1.100 23 R CA 3.024 59.130 56.100 0.010 0.000 0.980 23 R CB -0.176 30.128 30.300 0.005 0.000 0.875 23 R HN -0.600 7.568 8.270 0.006 0.105 0.445 24 R N -0.540 119.951 120.500 -0.015 0.000 2.120 24 R HA -0.322 3.999 4.340 -0.031 0.000 0.234 24 R C 2.447 178.704 176.300 -0.072 0.000 1.123 24 R CA 3.625 59.703 56.100 -0.035 0.000 0.975 24 R CB -0.309 29.969 30.300 -0.035 0.000 0.866 24 R HN 0.061 8.234 8.270 -0.011 0.091 0.446 25 E N -0.753 119.404 120.200 -0.072 0.000 2.072 25 E HA -0.316 3.847 4.350 -0.311 0.000 0.190 25 E C 2.468 178.995 176.600 -0.122 0.000 0.982 25 E CA 3.126 59.422 56.400 -0.173 0.000 0.803 25 E CB -0.250 29.422 29.700 -0.046 0.000 0.755 25 E HN -0.494 7.738 8.360 -0.032 0.108 0.453 26 Q N -0.213 119.627 119.800 0.066 0.000 2.084 26 Q HA -0.306 4.203 4.340 0.283 0.000 0.202 26 Q C 2.696 178.741 176.000 0.075 0.000 0.978 26 Q CA 3.469 59.355 55.803 0.138 0.000 0.844 26 Q CB 0.207 28.997 28.738 0.086 0.000 0.898 26 Q HN -0.634 7.664 8.270 0.047 0.000 0.426 27 L N -1.256 119.977 121.223 0.016 0.000 2.046 27 L HA -0.368 3.983 4.340 0.019 0.000 0.208 27 L C 2.022 178.884 176.870 -0.013 0.000 1.077 27 L CA 3.109 57.952 54.840 0.004 0.000 0.747 27 L CB -0.333 41.721 42.059 -0.008 0.000 0.896 27 L HN 0.436 8.668 8.230 0.004 0.000 0.432 28 K N -1.350 119.009 120.400 -0.070 0.000 2.155 28 K HA -0.331 3.954 4.320 -0.058 0.000 0.203 28 K C 2.353 178.905 176.600 -0.080 0.000 1.052 28 K CA 2.982 59.208 56.287 -0.103 0.000 0.948 28 K CB -0.162 32.231 32.500 -0.179 0.000 0.728 28 K HN -0.345 7.848 8.250 -0.094 0.000 0.448 29 H N 0.489 119.559 119.070 -0.000 0.000 2.293 29 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 29 H C 2.619 177.947 175.328 -0.000 0.000 1.082 29 H CA 3.365 59.413 56.048 -0.000 0.000 1.308 29 H CB -0.151 29.611 29.762 -0.000 0.000 1.375 29 H HN 0.308 8.313 8.280 -0.104 0.212 0.495 30 K N -0.663 119.819 120.400 0.136 0.000 2.147 30 K HA -0.241 4.119 4.320 0.067 0.000 0.205 30 K C 2.725 179.353 176.600 0.047 0.000 1.049 30 K CA 3.541 59.871 56.287 0.072 0.000 0.936 30 K CB -0.250 32.280 32.500 0.050 0.000 0.722 30 K HN -0.299 8.035 8.250 0.140 0.000 0.446 31 L N -0.547 120.697 121.223 0.035 0.000 2.109 31 L HA -0.151 4.299 4.340 0.017 -0.100 0.207 31 L C 1.904 178.787 176.870 0.022 0.000 1.086 31 L CA 2.627 57.478 54.840 0.019 0.000 0.760 31 L CB 0.136 42.197 42.059 0.003 0.000 0.910 31 L HN -0.537 7.612 8.230 0.035 0.103 0.437 32 E N -1.210 119.010 120.200 0.033 0.000 2.046 32 E HA -0.302 4.062 4.350 0.023 0.000 0.190 32 E C 1.898 178.526 176.600 0.046 0.000 0.982 32 E CA 2.283 58.706 56.400 0.038 0.000 0.800 32 E CB 0.380 30.112 29.700 0.053 0.000 0.756 32 E HN 0.103 8.292 8.360 0.038 0.194 0.449 33 Q N -2.174 117.664 119.800 0.062 0.000 2.124 33 Q HA -0.226 4.137 4.340 0.040 0.000 0.202 33 Q C 0.204 176.221 176.000 0.027 0.000 0.977 33 Q CA 2.084 57.914 55.803 0.044 0.000 0.850 33 Q CB 0.745 29.508 28.738 0.042 0.000 0.901 33 Q HN 0.119 8.320 8.270 0.086 0.121 0.429 34 L N 0.000 121.239 121.223 0.026 0.000 0.000 34 L HA 0.000 4.349 4.340 0.015 0.000 0.000 34 L CA 0.000 54.851 54.840 0.018 0.000 0.000 34 L CB 0.000 42.068 42.059 0.016 0.000 0.000 34 L HN 0.000 8.235 8.230 0.033 0.015 0.000