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 1az6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQSHAGQcGG IGYSGPTVcA SGTTcQVLNP YYSQcL 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 T HA 0.000 4.327 4.350 -0.038 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 Q N 4.879 124.687 119.800 0.014 0.000 2.340 2 Q HA 0.316 4.698 4.340 0.070 0.000 0.268 2 Q C -0.197 175.902 176.000 0.165 0.000 1.031 2 Q CA -1.253 54.606 55.803 0.093 0.000 0.804 2 Q CB 3.362 32.195 28.738 0.157 0.000 1.286 2 Q HN 0.191 8.324 8.270 -0.030 0.118 0.448 3 S N 6.960 122.743 115.700 0.137 0.000 4.085 3 S HA -0.049 4.475 4.470 0.090 0.000 0.189 3 S C -0.207 174.488 174.600 0.158 0.000 1.392 3 S CA -0.250 58.018 58.200 0.113 0.000 0.972 3 S CB -1.422 61.810 63.200 0.053 0.000 1.482 3 S HN 0.501 8.867 8.310 0.092 0.000 0.446 4 H N 4.788 123.849 119.070 -0.016 0.000 3.325 4 H HA -0.186 4.361 4.556 -0.015 0.000 0.242 4 H C -0.345 174.981 175.328 -0.003 0.000 1.117 4 H CA -0.668 55.370 56.048 -0.016 0.000 1.470 4 H CB -1.829 27.915 29.762 -0.030 0.000 1.573 4 H HN 0.032 8.505 8.280 0.436 0.069 0.501 5 A N 6.828 129.699 122.820 0.085 0.000 3.052 5 A HA -0.269 4.087 4.320 0.060 0.000 0.285 5 A C -0.027 177.601 177.584 0.075 0.000 1.928 5 A CA 0.794 52.867 52.037 0.061 0.000 1.453 5 A CB -1.659 17.361 19.000 0.033 0.000 0.970 5 A HN 0.069 8.246 8.150 0.046 0.000 0.603 6 G N 3.976 112.830 108.800 0.090 0.000 5.064 6 G HA2 -0.433 3.590 3.960 0.105 0.000 0.277 6 G HA3 -0.433 3.600 3.960 0.122 0.000 0.277 6 G C -1.069 173.899 174.900 0.114 0.000 1.580 6 G CA 0.285 45.450 45.100 0.110 0.000 1.109 6 G HN 0.335 8.639 8.290 0.088 0.038 0.695 7 Q N 4.942 124.793 119.800 0.086 0.000 2.613 7 Q HA -0.004 4.305 4.340 -0.053 0.000 0.228 7 Q C 0.902 176.942 176.000 0.067 0.000 1.318 7 Q CA -0.896 54.906 55.803 -0.002 0.000 0.907 7 Q CB -0.831 27.844 28.738 -0.105 0.000 1.593 7 Q HN 0.101 8.423 8.270 0.086 0.000 0.559 8 c N 1.718 120.335 118.600 0.029 0.000 2.401 8 c HA -0.309 4.183 4.570 -0.131 0.000 0.276 8 c C -0.146 173.888 174.090 -0.093 0.000 1.233 8 c CA 0.189 56.474 56.329 -0.074 0.000 1.753 8 c CB 0.110 42.540 42.510 -0.133 0.000 2.029 8 c HN 0.241 8.446 8.230 0.025 0.041 0.478 9 G N -0.765 107.993 108.800 -0.070 0.000 3.481 9 G HA2 0.121 4.042 3.960 -0.064 0.000 0.180 9 G HA3 0.121 4.059 3.960 -0.036 0.000 0.180 9 G C -2.069 172.868 174.900 0.061 0.000 1.345 9 G CA -0.422 44.667 45.100 -0.018 0.000 1.104 9 G HN -0.585 7.664 8.290 -0.069 0.000 0.749 10 G N 0.791 109.641 108.800 0.083 0.000 3.269 10 G HA2 -0.329 3.662 3.960 -0.002 0.000 0.668 10 G HA3 -0.329 3.596 3.960 -0.072 -0.008 0.668 10 G C -0.544 174.401 174.900 0.075 0.000 1.100 10 G CA -0.455 44.661 45.100 0.027 0.000 0.940 10 G HN -0.177 8.183 8.290 0.116 0.000 0.438 11 I N 4.435 124.966 120.570 -0.065 0.000 2.752 11 I HA -0.278 3.692 4.170 -0.333 0.000 0.286 11 I C 0.529 176.487 176.117 -0.265 0.000 1.180 11 I CA 1.392 62.532 61.300 -0.267 0.000 1.404 11 I CB -0.309 37.468 38.000 -0.370 0.000 1.389 11 I HN -0.401 7.748 8.210 -0.102 0.000 0.549 12 G N 6.754 115.235 108.800 -0.533 0.000 2.148 12 G HA2 -0.309 3.450 3.960 -0.336 0.000 0.203 12 G HA3 -0.309 3.590 3.960 -0.103 0.000 0.203 12 G C -0.271 174.450 174.900 -0.299 0.000 0.993 12 G CA -0.507 44.395 45.100 -0.329 0.000 0.661 12 G HN 0.371 8.012 8.290 -1.082 0.000 0.518 13 Y N -1.694 118.609 120.300 0.004 0.000 2.804 13 Y HA -0.153 4.388 4.550 -0.015 0.000 0.338 13 Y C 0.949 176.850 175.900 0.001 0.000 1.252 13 Y CA -2.780 55.315 58.100 -0.007 0.000 1.576 13 Y CB -1.091 37.358 38.460 -0.017 0.000 1.223 13 Y HN -0.669 6.942 8.280 -1.114 0.000 0.536 14 S N 7.809 123.584 115.700 0.126 0.000 3.305 14 S HA -0.069 4.447 4.470 0.076 0.000 0.248 14 S C -0.225 174.436 174.600 0.101 0.000 1.288 14 S CA 0.505 58.758 58.200 0.089 0.000 1.249 14 S CB -1.974 61.253 63.200 0.044 0.000 1.116 14 S HN 0.633 8.998 8.310 0.092 0.000 0.465 15 G N 0.718 109.615 108.800 0.162 0.000 2.313 15 G HA2 -0.022 3.987 3.960 0.081 0.000 0.296 15 G HA3 -0.022 3.980 3.960 0.070 0.000 0.296 15 G C -3.722 171.230 174.900 0.087 0.000 1.356 15 G CA -0.145 45.018 45.100 0.106 0.000 0.833 15 G HN -0.504 7.851 8.290 0.274 0.099 0.552 16 P HA 0.216 4.608 4.420 -0.046 0.000 0.270 16 P C -0.423 176.835 177.300 -0.071 0.000 1.242 16 P CA 0.048 63.151 63.100 0.003 0.000 0.768 16 P CB 0.536 32.269 31.700 0.055 0.000 0.820 17 T N 4.230 118.574 114.554 -0.350 0.000 3.098 17 T HA -0.160 4.024 4.350 -0.535 -0.154 0.266 17 T C -0.154 174.300 174.700 -0.409 0.000 1.145 17 T CA 2.269 64.055 62.100 -0.523 0.000 1.092 17 T CB 0.049 68.439 68.868 -0.797 0.000 0.908 17 T HN 0.293 8.283 8.240 -0.416 0.000 0.526 18 V N 2.008 121.696 119.914 -0.377 0.000 2.318 18 V HA 0.084 4.025 4.120 -0.299 0.000 0.271 18 V C -0.859 174.913 176.094 -0.538 0.000 1.030 18 V CA -1.451 60.639 62.300 -0.349 0.000 0.844 18 V CB 0.396 32.104 31.823 -0.191 0.000 1.015 18 V HN -0.650 7.291 8.190 -0.269 0.088 0.460 19 c N 7.550 125.863 118.600 -0.479 0.000 2.724 19 c HA 0.151 4.515 4.570 -0.536 -0.116 0.270 19 c C 0.452 174.453 174.090 -0.148 0.000 2.271 19 c CA -0.445 55.669 56.329 -0.358 0.000 1.857 19 c CB 0.813 43.193 42.510 -0.217 0.000 1.917 19 c HN 0.494 8.502 8.230 -0.369 0.000 0.551 20 A N -0.238 122.543 122.820 -0.065 0.000 1.969 20 A HA 0.054 4.310 4.320 -0.026 0.049 0.205 20 A C -0.577 176.991 177.584 -0.027 0.000 1.364 20 A CA 1.390 53.411 52.037 -0.026 0.000 0.756 20 A CB 0.564 19.567 19.000 0.005 0.000 0.988 20 A HN 0.674 8.793 8.150 -0.051 0.000 0.490 21 S N -5.579 110.107 115.700 -0.023 0.000 2.682 21 S HA -0.007 4.448 4.470 -0.024 0.000 0.280 21 S C 0.028 174.620 174.600 -0.013 0.000 1.207 21 S CA 0.041 58.230 58.200 -0.018 0.000 0.987 21 S CB 0.575 63.768 63.200 -0.011 0.000 1.263 21 S HN -0.561 7.735 8.310 -0.024 0.000 0.494 22 G N 1.332 110.127 108.800 -0.008 0.000 2.964 22 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.229 22 G HA3 -0.189 3.905 3.960 -0.003 -0.136 0.229 22 G C -0.988 173.908 174.900 -0.007 0.000 1.395 22 G CA 0.230 45.327 45.100 -0.005 0.000 1.060 22 G HN 0.013 8.298 8.290 -0.008 0.000 0.568 23 T N 1.365 115.914 114.554 -0.008 0.000 3.232 23 T HA 0.162 4.506 4.350 -0.011 0.000 0.259 23 T C -1.106 173.585 174.700 -0.015 0.000 0.987 23 T CA 0.288 62.382 62.100 -0.010 0.000 1.096 23 T CB 0.920 69.784 68.868 -0.006 0.000 1.131 23 T HN 0.492 8.603 8.240 -0.006 0.126 0.445 24 T N -2.562 111.983 114.554 -0.015 0.000 2.841 24 T HA 0.059 4.393 4.350 -0.027 0.000 0.296 24 T C -1.853 172.832 174.700 -0.024 0.000 1.166 24 T CA -1.685 60.404 62.100 -0.020 0.000 1.007 24 T CB 2.622 71.484 68.868 -0.011 0.000 1.253 24 T HN -0.780 7.284 8.240 -0.009 0.171 0.511 25 c N 4.270 122.849 118.600 -0.035 0.000 2.225 25 c HA 0.325 5.006 4.570 -0.033 -0.130 0.437 25 c C -0.151 173.934 174.090 -0.008 0.000 1.039 25 c CA -0.844 55.463 56.329 -0.038 0.000 1.406 25 c CB -2.234 40.228 42.510 -0.080 0.000 1.548 25 c HN 0.656 8.864 8.230 -0.037 0.000 0.515 26 Q N 7.186 126.995 119.800 0.016 0.000 2.261 26 Q HA 0.125 4.474 4.340 0.015 0.000 0.252 26 Q C -1.541 174.492 176.000 0.055 0.000 0.915 26 Q CA -1.007 54.813 55.803 0.028 0.000 0.915 26 Q CB 2.548 31.302 28.738 0.027 0.000 1.204 26 Q HN 0.582 8.863 8.270 0.018 0.000 0.421 27 V N 6.984 126.925 119.914 0.045 0.000 2.585 27 V HA -0.208 4.087 4.120 0.088 -0.122 0.296 27 V C -0.663 175.473 176.094 0.069 0.000 1.035 27 V CA 1.243 63.580 62.300 0.062 0.000 1.084 27 V CB 0.577 32.419 31.823 0.033 0.000 0.953 27 V HN 0.345 8.552 8.190 0.028 0.000 0.483 28 L N 8.383 129.667 121.223 0.103 0.000 2.327 28 L HA 0.104 4.460 4.340 0.027 0.000 0.192 28 L C 0.248 177.151 176.870 0.054 0.000 1.158 28 L CA 1.505 56.377 54.840 0.054 0.000 0.813 28 L CB 0.665 42.724 42.059 -0.000 0.000 1.021 28 L HN 0.802 9.132 8.230 0.166 0.000 0.481 29 N N -2.619 116.138 118.700 0.094 0.000 2.472 29 N HA 0.415 5.204 4.740 0.083 0.000 0.289 29 N C -1.461 174.122 175.510 0.122 0.000 1.156 29 N CA -1.905 51.213 53.050 0.113 0.000 0.940 29 N CB 1.281 39.852 38.487 0.139 0.000 1.200 29 N HN -0.636 7.830 8.380 0.144 0.000 0.511 30 P HA -0.261 4.121 4.420 -0.063 0.000 0.218 30 P C 1.124 178.294 177.300 -0.216 0.000 1.154 30 P CA 2.384 65.442 63.100 -0.070 0.000 0.872 30 P CB 0.109 31.749 31.700 -0.101 0.000 0.790 31 Y N -5.735 114.610 120.300 0.075 0.000 2.529 31 Y HA -0.132 4.438 4.550 0.034 0.000 0.290 31 Y C -0.715 175.251 175.900 0.110 0.000 1.177 31 Y CA 0.859 58.999 58.100 0.067 0.000 1.305 31 Y CB -0.332 38.157 38.460 0.048 0.000 1.047 31 Y HN -0.425 8.033 8.280 0.297 0.000 0.522 32 Y N 0.155 120.510 120.300 0.091 0.000 2.402 32 Y HA 0.184 4.789 4.550 0.091 0.000 0.325 32 Y C -2.608 173.321 175.900 0.047 0.000 1.009 32 Y CA -1.700 56.446 58.100 0.078 0.000 1.278 32 Y CB 1.754 40.261 38.460 0.078 0.000 1.105 32 Y HN -0.000 8.227 8.280 0.235 0.194 0.476 33 S N 6.776 122.536 115.700 0.100 0.000 2.451 33 S HA 0.549 5.305 4.470 0.161 -0.189 0.301 33 S C -1.802 172.846 174.600 0.080 0.000 1.116 33 S CA -1.919 56.344 58.200 0.106 0.000 1.093 33 S CB 1.443 64.667 63.200 0.041 0.000 1.017 33 S HN 0.432 8.786 8.310 -0.071 -0.087 0.482 34 Q N 7.441 127.329 119.800 0.147 0.000 2.377 34 Q HA 0.567 5.144 4.340 0.136 -0.155 0.271 34 Q C -1.676 174.366 176.000 0.070 0.000 1.077 34 Q CA -1.961 53.935 55.803 0.155 0.000 0.820 34 Q CB 4.804 33.699 28.738 0.261 0.000 1.347 34 Q HN 0.836 9.086 8.270 0.145 0.108 0.444 35 c N 6.494 125.126 118.600 0.055 0.000 2.612 35 c HA 0.098 4.776 4.570 -0.007 -0.113 0.403 35 c C -1.097 173.008 174.090 0.025 0.000 1.056 35 c CA 0.647 56.989 56.329 0.021 0.000 1.256 35 c CB -3.115 39.409 42.510 0.023 0.000 1.741 35 c HN 0.359 8.525 8.230 0.078 0.111 0.542 36 L N 0.000 121.235 121.223 0.019 0.000 2.949 36 L HA 0.000 4.350 4.340 0.017 0.000 0.249 36 L CA 0.000 54.850 54.840 0.016 0.000 0.813 36 L CB 0.000 42.073 42.059 0.023 0.000 0.961 36 L HN 0.000 8.238 8.230 0.013 0.000 0.502