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 1zba_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM STQLGXXXXX XXXXXXXXXX XXXXXXXTQN DATA SEQUENCE NDWFSKLASS AFTGLFGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.611 174.600 0.018 0.000 0.000 15 S CA 0.000 58.212 58.200 0.019 0.000 0.000 15 S CB 0.000 63.213 63.200 0.021 0.000 0.000 16 G N 1.494 110.304 108.800 0.017 0.000 2.267 16 G HA2 0.501 4.461 3.960 -0.000 0.000 0.285 16 G HA3 0.501 4.461 3.960 -0.000 0.000 0.285 16 G C -0.440 174.469 174.900 0.015 0.000 1.323 16 G CA 0.251 45.361 45.100 0.015 0.000 1.306 16 G HN 1.165 nan 8.290 nan 0.000 0.617 17 N N 0.470 119.178 118.700 0.014 0.000 2.862 17 N HA -0.171 4.569 4.740 -0.000 0.000 0.246 17 N C -0.622 174.897 175.510 0.015 0.000 1.111 17 N CA 1.000 54.057 53.050 0.013 0.000 0.688 17 N CB -0.531 37.963 38.487 0.011 0.000 1.018 17 N HN 0.513 nan 8.380 nan 0.000 0.556 18 T N -0.431 114.133 114.554 0.017 0.000 2.928 18 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 18 T C 0.593 175.304 174.700 0.019 0.000 1.000 18 T CA 0.143 62.255 62.100 0.020 0.000 0.989 18 T CB 1.646 70.528 68.868 0.024 0.000 1.005 18 T HN 0.303 nan 8.240 nan 0.000 0.442 19 G N 1.809 110.620 108.800 0.018 0.000 4.238 19 G HA2 0.335 4.295 3.960 -0.000 0.000 0.292 19 G HA3 0.335 4.295 3.960 -0.000 0.000 0.292 19 G C 0.175 175.085 174.900 0.017 0.000 1.036 19 G CA -0.549 44.560 45.100 0.016 0.000 0.812 19 G HN 0.705 nan 8.290 nan 0.000 0.489 20 S N 0.248 115.960 115.700 0.021 0.000 2.525 20 S HA 0.496 4.965 4.470 -0.000 0.000 0.278 20 S C 1.096 175.709 174.600 0.021 0.000 1.234 20 S CA -0.765 57.448 58.200 0.021 0.000 1.058 20 S CB 2.036 65.253 63.200 0.027 0.000 0.983 20 S HN -0.097 nan 8.310 nan 0.000 0.495 21 I N 1.295 121.876 120.570 0.018 0.000 2.277 21 I HA 0.079 4.249 4.170 -0.000 0.000 0.243 21 I C 0.838 176.967 176.117 0.019 0.000 1.094 21 I CA 0.537 61.846 61.300 0.016 0.000 1.393 21 I CB -0.841 37.167 38.000 0.013 0.000 1.078 21 I HN 0.590 nan 8.210 nan 0.000 0.417 22 I N 2.001 122.583 120.570 0.020 0.000 2.683 22 I HA -0.112 4.058 4.170 -0.000 0.000 0.286 22 I C 0.817 176.952 176.117 0.031 0.000 1.175 22 I CA 0.312 61.627 61.300 0.024 0.000 1.429 22 I CB -0.539 37.476 38.000 0.024 0.000 1.371 22 I HN 0.146 nan 8.210 nan 0.000 0.569 23 N N 5.621 124.338 118.700 0.027 0.000 2.395 23 N HA -0.091 4.649 4.740 -0.000 0.000 0.246 23 N C 0.055 175.591 175.510 0.042 0.000 1.246 23 N CA 0.392 53.459 53.050 0.029 0.000 0.879 23 N CB 0.277 38.773 38.487 0.016 0.000 1.098 23 N HN 0.570 nan 8.380 nan 0.000 0.444 24 N N 2.262 120.994 118.700 0.053 0.000 2.458 24 N HA -0.139 4.601 4.740 -0.000 0.000 0.258 24 N C 0.509 176.051 175.510 0.053 0.000 1.219 24 N CA 0.177 53.277 53.050 0.084 0.000 0.902 24 N CB 0.319 38.873 38.487 0.112 0.000 1.076 24 N HN 0.616 nan 8.380 nan 0.000 0.455 25 Y N 4.128 124.369 120.300 -0.100 0.000 2.373 25 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 25 Y C -0.287 175.335 175.900 -0.462 0.000 1.129 25 Y CA 1.069 58.987 58.100 -0.302 0.000 1.226 25 Y CB 0.117 38.317 38.460 -0.433 0.000 1.000 25 Y HN 0.506 nan 8.280 nan 0.000 0.549 26 Y N 0.508 120.842 120.300 0.057 0.000 2.387 26 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 26 Y C 0.308 176.210 175.900 0.005 0.000 1.133 26 Y CA -1.362 56.731 58.100 -0.011 0.000 1.152 26 Y CB 0.788 39.295 38.460 0.078 0.000 1.215 26 Y HN -0.193 nan 8.280 nan 0.000 0.466 27 M N 1.686 121.376 119.600 0.150 0.000 2.245 27 M HA 0.001 4.481 4.480 -0.000 0.000 0.330 27 M C 1.573 177.994 176.300 0.201 0.000 1.098 27 M CA 0.332 55.720 55.300 0.146 0.000 1.172 27 M CB 0.484 33.184 32.600 0.167 0.000 1.467 27 M HN 0.791 nan 8.290 nan 0.000 0.454 28 Q N 1.435 121.312 119.800 0.128 0.000 2.181 28 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 28 Q C 1.755 177.809 176.000 0.089 0.000 0.980 28 Q CA 1.855 57.718 55.803 0.101 0.000 0.862 28 Q CB 0.058 28.833 28.738 0.062 0.000 0.905 28 Q HN 0.791 nan 8.270 nan 0.000 0.429 29 Q N -1.785 118.068 119.800 0.089 0.000 2.515 29 Q HA -0.143 4.197 4.340 -0.000 0.000 0.212 29 Q C 0.483 176.401 176.000 -0.137 0.000 0.970 29 Q CA 0.902 56.697 55.803 -0.014 0.000 0.941 29 Q CB 0.068 28.786 28.738 -0.034 0.000 0.998 29 Q HN 0.451 nan 8.270 nan 0.000 0.518 30 Y N 0.005 120.325 120.300 0.034 0.000 2.609 30 Y HA 0.064 4.613 4.550 -0.000 0.000 0.281 30 Y C 2.323 178.227 175.900 0.007 0.000 1.132 30 Y CA 0.485 58.599 58.100 0.022 0.000 1.264 30 Y CB 0.428 38.917 38.460 0.050 0.000 1.325 30 Y HN 0.091 nan 8.280 nan 0.000 0.514 31 Q N 1.059 120.973 119.800 0.191 0.000 2.167 31 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 31 Q C -0.583 175.453 176.000 0.059 0.000 0.970 31 Q CA 1.333 57.206 55.803 0.117 0.000 0.855 31 Q CB -0.006 28.816 28.738 0.141 0.000 0.911 31 Q HN 0.431 nan 8.270 nan 0.000 0.438 32 N N -1.613 117.112 118.700 0.041 0.000 2.571 32 N HA 0.364 5.104 4.740 -0.000 0.000 0.273 32 N C -1.677 173.826 175.510 -0.012 0.000 1.340 32 N CA -0.242 52.816 53.050 0.014 0.000 0.789 32 N CB 1.849 40.349 38.487 0.021 0.000 1.514 32 N HN 0.093 nan 8.380 nan 0.000 0.499 33 S N 0.207 115.897 115.700 -0.015 0.000 2.603 33 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 33 S C -0.275 174.313 174.600 -0.020 0.000 1.317 33 S CA -0.523 57.660 58.200 -0.027 0.000 1.012 33 S CB 0.364 63.551 63.200 -0.021 0.000 0.926 33 S HN 0.352 nan 8.310 nan 0.000 0.539 34 M N 2.530 122.115 119.600 -0.026 0.000 2.180 34 M HA 0.355 4.835 4.480 -0.000 0.000 0.350 34 M C -0.130 176.163 176.300 -0.012 0.000 1.125 34 M CA -0.293 54.997 55.300 -0.017 0.000 1.031 34 M CB 1.157 33.743 32.600 -0.023 0.000 1.623 34 M HN 0.716 nan 8.290 nan 0.000 0.451 35 S N 2.159 117.856 115.700 -0.004 0.000 2.580 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 35 S C 0.523 175.121 174.600 -0.002 0.000 1.329 35 S CA -0.568 57.631 58.200 -0.002 0.000 1.036 35 S CB 0.834 64.036 63.200 0.004 0.000 0.919 35 S HN 0.744 nan 8.310 nan 0.000 0.515 36 T N 0.421 114.974 114.554 -0.002 0.000 2.916 36 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 36 T C -1.294 173.406 174.700 0.000 0.000 1.064 36 T CA -1.026 61.073 62.100 -0.002 0.000 1.011 36 T CB 1.398 70.263 68.868 -0.005 0.000 1.152 36 T HN 0.422 nan 8.240 nan 0.000 0.510 37 Q N 0.845 120.646 119.800 0.001 0.000 2.458 37 Q HA 0.681 5.021 4.340 -0.000 0.000 0.282 37 Q C -1.298 174.703 176.000 0.001 0.000 1.106 37 Q CA -1.038 54.767 55.803 0.002 0.000 0.814 37 Q CB 2.348 31.088 28.738 0.004 0.000 1.425 37 Q HN 0.808 nan 8.270 nan 0.000 0.437 38 L N -2.473 118.751 121.223 0.001 0.000 2.491 38 L HA 0.977 5.317 4.340 -0.000 0.000 0.267 38 L C -0.337 176.534 176.870 0.001 0.000 0.971 38 L CA -0.389 54.452 54.840 0.000 0.000 0.857 38 L CB 1.529 43.587 42.059 -0.001 0.000 1.226 38 L HN 0.658 nan 8.230 nan 0.000 0.408 63 Q N 2.120 121.936 119.800 0.027 0.000 2.166 63 Q HA 0.476 4.816 4.340 -0.000 0.000 0.226 63 Q C 0.378 176.400 176.000 0.036 0.000 0.989 63 Q CA -0.841 54.979 55.803 0.028 0.000 0.966 63 Q CB 0.958 29.712 28.738 0.026 0.000 1.173 63 Q HN 0.663 nan 8.270 nan 0.000 0.509 64 N N 1.040 119.761 118.700 0.035 0.000 2.895 64 N HA 0.013 4.753 4.740 -0.000 0.000 0.277 64 N C -0.619 174.924 175.510 0.056 0.000 1.185 64 N CA -0.082 52.992 53.050 0.041 0.000 1.106 64 N CB -0.003 38.503 38.487 0.031 0.000 1.422 64 N HN 0.360 nan 8.380 nan 0.000 0.521 65 N N 1.707 120.448 118.700 0.069 0.000 2.635 65 N HA 0.021 4.761 4.740 -0.000 0.000 0.307 65 N C -1.365 174.221 175.510 0.127 0.000 1.433 65 N CA -0.492 52.613 53.050 0.092 0.000 0.973 65 N CB 0.367 38.895 38.487 0.069 0.000 1.304 65 N HN 0.215 nan 8.380 nan 0.000 0.507 66 D N 0.459 120.932 120.400 0.121 0.000 2.499 66 D HA -0.011 4.629 4.640 -0.000 0.000 0.225 66 D C 0.753 177.143 176.300 0.149 0.000 1.124 66 D CA -0.512 53.575 54.000 0.145 0.000 0.938 66 D CB -0.087 40.773 40.800 0.100 0.000 1.014 66 D HN 0.424 nan 8.370 nan 0.000 0.517 67 W N 3.330 124.617 121.300 -0.022 0.000 2.317 67 W HA -0.283 4.377 4.660 -0.000 0.000 0.318 67 W C 0.654 177.013 176.519 -0.267 0.000 1.227 67 W CA 0.999 58.240 57.345 -0.172 0.000 1.269 67 W CB -0.238 29.056 29.460 -0.276 0.000 1.155 67 W HN 0.318 nan 8.180 nan 0.000 0.484 68 F N 0.705 120.678 119.950 0.039 0.000 2.293 68 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 68 F C 2.952 178.683 175.800 -0.116 0.000 1.086 68 F CA 1.743 59.696 58.000 -0.078 0.000 1.375 68 F CB -1.163 37.869 39.000 0.054 0.000 1.045 68 F HN -0.200 nan 8.300 nan 0.000 0.516 69 S N -0.076 115.649 115.700 0.042 0.000 2.371 69 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 69 S C 2.136 176.678 174.600 -0.097 0.000 1.029 69 S CA 1.117 59.317 58.200 0.001 0.000 0.978 69 S CB -0.104 63.109 63.200 0.021 0.000 0.833 69 S HN 0.291 nan 8.310 nan 0.000 0.466 70 K N 0.445 120.732 120.400 -0.189 0.000 2.026 70 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 70 K C 2.070 178.465 176.600 -0.343 0.000 1.048 70 K CA 1.307 57.437 56.287 -0.262 0.000 0.929 70 K CB -0.488 31.804 32.500 -0.347 0.000 0.713 70 K HN 0.260 nan 8.250 nan 0.000 0.439 71 L N 1.315 122.214 121.223 -0.540 0.000 2.012 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 71 L C 2.301 179.048 176.870 -0.206 0.000 1.073 71 L CA 1.984 56.532 54.840 -0.488 0.000 0.748 71 L CB -0.756 40.911 42.059 -0.653 0.000 0.891 71 L HN 0.172 nan 8.230 nan 0.000 0.431 72 A N -1.922 120.827 122.820 -0.118 0.000 1.902 72 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 72 A C 2.356 179.914 177.584 -0.043 0.000 1.181 72 A CA 1.956 53.971 52.037 -0.037 0.000 0.623 72 A CB -0.882 18.123 19.000 0.008 0.000 0.818 72 A HN 0.509 nan 8.150 nan 0.000 0.443 73 S N 0.209 115.871 115.700 -0.063 0.000 2.447 73 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 73 S C 2.078 176.650 174.600 -0.046 0.000 1.006 73 S CA 1.340 59.511 58.200 -0.048 0.000 0.957 73 S CB -0.286 62.883 63.200 -0.051 0.000 0.773 73 S HN 0.868 nan 8.310 nan 0.000 0.507 74 S N 1.463 117.121 115.700 -0.069 0.000 2.562 74 S HA 0.369 4.839 4.470 -0.000 0.000 0.221 74 S C 0.770 175.373 174.600 0.004 0.000 0.975 74 S CA 0.073 58.245 58.200 -0.048 0.000 0.918 74 S CB -0.319 62.822 63.200 -0.098 0.000 0.772 74 S HN 0.426 nan 8.310 nan 0.000 0.531 75 A N 1.953 124.778 122.820 0.009 0.000 2.540 75 A HA 0.383 4.702 4.320 -0.000 0.000 0.239 75 A C -0.129 177.521 177.584 0.111 0.000 1.061 75 A CA -0.316 51.755 52.037 0.057 0.000 0.758 75 A CB -0.547 18.473 19.000 0.032 0.000 0.991 75 A HN 0.560 nan 8.150 nan 0.000 0.502 76 F N 2.652 122.603 119.950 0.001 0.000 2.495 76 F HA 0.333 4.860 4.527 -0.000 0.000 0.365 76 F C 1.147 176.955 175.800 0.014 0.000 1.090 76 F CA 0.960 58.968 58.000 0.012 0.000 1.235 76 F CB 0.880 39.902 39.000 0.037 0.000 1.119 76 F HN 0.496 nan 8.300 nan 0.000 0.562 77 T N 4.341 118.546 114.554 -0.582 0.000 2.959 77 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 77 T C 1.285 175.577 174.700 -0.680 0.000 1.003 77 T CA 0.391 62.194 62.100 -0.495 0.000 0.950 77 T CB -0.095 68.634 68.868 -0.231 0.000 1.090 77 T HN 0.756 nan 8.240 nan 0.000 0.503 78 G N 1.424 109.576 108.800 -1.080 0.000 2.466 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.204 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.204 78 G C -0.681 173.953 174.900 -0.442 0.000 1.600 78 G CA 0.081 44.800 45.100 -0.635 0.000 1.038 78 G HN 0.374 nan 8.290 nan 0.000 0.515 79 L N -1.801 119.377 121.223 -0.075 0.000 2.580 79 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 79 L C -1.385 175.666 176.870 0.301 0.000 0.955 79 L CA -0.675 54.233 54.840 0.112 0.000 0.886 79 L CB 1.768 43.854 42.059 0.045 0.000 1.263 79 L HN 0.380 nan 8.230 nan 0.000 0.406 80 F N 4.890 125.013 119.950 0.289 0.000 2.495 80 F HA 0.633 5.160 4.527 0.000 0.000 0.365 80 F C 1.055 176.915 175.800 0.099 0.000 1.090 80 F CA 1.285 59.401 58.000 0.194 0.000 1.235 80 F CB 0.741 39.822 39.000 0.135 0.000 1.119 80 F HN 0.733 nan 8.300 nan 0.000 0.562 81 G N 2.854 111.824 108.800 0.283 0.000 2.631 81 G HA2 0.302 4.262 3.960 -0.000 0.000 0.504 81 G HA3 0.302 4.262 3.960 -0.000 0.000 0.504 81 G C -1.271 173.688 174.900 0.099 0.000 1.306 81 G CA -0.717 44.506 45.100 0.205 0.000 0.897 81 G HN 1.224 nan 8.290 nan 0.000 0.520 82 A N -0.365 122.501 122.820 0.077 0.000 2.340 82 A HA 0.754 5.074 4.320 -0.000 0.000 0.268 82 A C 0.296 177.906 177.584 0.044 0.000 1.100 82 A CA -0.085 51.980 52.037 0.047 0.000 0.803 82 A CB 1.105 20.127 19.000 0.037 0.000 1.043 82 A HN 1.860 nan 8.150 nan 0.000 0.488 83 L N 2.550 123.791 121.223 0.030 0.000 2.342 83 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 83 L C -1.395 175.485 176.870 0.017 0.000 1.008 83 L CA -0.611 54.244 54.840 0.025 0.000 0.818 83 L CB 1.525 43.596 42.059 0.020 0.000 1.296 83 L HN 0.703 nan 8.230 nan 0.000 0.427 84 L N 4.811 126.044 121.223 0.016 0.000 2.433 84 L HA 0.478 4.818 4.340 -0.000 0.000 0.256 84 L C -0.069 176.806 176.870 0.009 0.000 1.063 84 L CA -0.207 54.640 54.840 0.012 0.000 0.922 84 L CB 1.381 43.447 42.059 0.013 0.000 1.238 84 L HN 0.812 nan 8.230 nan 0.000 0.466 85 A N 0.000 122.824 122.820 0.006 0.000 0.000 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 85 A CA 0.000 52.039 52.037 0.004 0.000 0.000 85 A CB 0.000 19.001 19.000 0.002 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000