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 2zaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDS ELELPAGWEK IEDPVYGIYY VDHINRKTQY ENPSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 S N 0.989 116.700 115.700 0.018 0.000 2.569 2 S HA 0.338 4.817 4.470 0.015 0.000 0.280 2 S C -1.376 173.233 174.600 0.015 0.000 1.111 2 S CA -0.170 58.040 58.200 0.017 0.000 0.887 2 S CB 2.230 65.443 63.200 0.021 0.000 1.095 2 S HN 0.008 8.329 8.310 0.018 0.000 0.476 3 S N 2.016 117.723 115.700 0.012 0.000 2.566 3 S HA 0.347 4.823 4.470 0.010 0.000 0.298 3 S C -0.357 174.249 174.600 0.010 0.000 1.083 3 S CA -0.216 57.990 58.200 0.010 0.000 0.978 3 S CB 0.933 64.138 63.200 0.008 0.000 1.073 3 S HN 0.112 8.429 8.310 0.012 0.000 0.491 4 G N 2.207 111.011 108.800 0.008 0.000 2.306 4 G HA2 -0.095 3.868 3.960 0.006 0.000 0.262 4 G HA3 -0.095 3.869 3.960 0.007 0.000 0.262 4 G C -1.513 173.391 174.900 0.007 0.000 1.263 4 G CA -0.608 44.497 45.100 0.007 0.000 1.088 4 G HN 0.097 8.391 8.290 0.008 0.000 0.489 5 S N 0.208 115.911 115.700 0.006 0.000 2.638 5 S HA 0.318 4.792 4.470 0.007 0.000 0.302 5 S C -1.101 173.502 174.600 0.006 0.000 1.096 5 S CA -0.100 58.103 58.200 0.006 0.000 0.953 5 S CB 0.819 64.022 63.200 0.004 0.000 1.107 5 S HN 0.147 8.460 8.310 0.005 0.000 0.503 6 S N 1.556 117.260 115.700 0.006 0.000 2.671 6 S HA 0.338 4.808 4.470 -0.001 0.000 0.277 6 S C -0.143 174.459 174.600 0.003 0.000 1.165 6 S CA -0.251 57.951 58.200 0.004 0.000 0.822 6 S CB 2.063 65.269 63.200 0.010 0.000 1.150 6 S HN 0.098 8.412 8.310 0.008 0.000 0.479 7 G N 1.042 109.840 108.800 -0.004 0.000 2.367 7 G HA2 -0.283 3.814 3.960 -0.011 0.000 0.295 7 G HA3 -0.283 3.683 3.960 0.011 0.000 0.295 7 G C -0.073 174.827 174.900 0.001 0.000 1.019 7 G CA 0.857 45.957 45.100 -0.001 0.000 1.224 7 G HN 0.371 8.654 8.290 -0.012 0.000 0.510 8 L N -1.188 120.032 121.223 -0.006 0.000 2.102 8 L HA -0.090 4.250 4.340 -0.000 0.000 0.202 8 L C 0.526 177.393 176.870 -0.005 0.000 1.076 8 L CA 1.038 55.875 54.840 -0.004 0.000 0.761 8 L CB 0.536 42.590 42.059 -0.007 0.000 0.921 8 L HN -0.049 8.173 8.230 -0.013 0.000 0.444 9 D N -2.182 118.211 120.400 -0.011 0.000 2.329 9 D HA 0.122 4.758 4.640 -0.007 0.000 0.232 9 D C -0.564 175.730 176.300 -0.010 0.000 1.088 9 D CA -0.247 53.746 54.000 -0.012 0.000 0.835 9 D CB 0.317 41.105 40.800 -0.020 0.000 1.078 9 D HN -0.149 8.211 8.370 -0.017 0.000 0.495 10 S N 1.609 117.309 115.700 0.001 0.000 2.575 10 S HA 0.119 4.597 4.470 0.013 0.000 0.237 10 S C 0.391 174.994 174.600 0.006 0.000 0.975 10 S CA -0.189 58.019 58.200 0.013 0.000 0.960 10 S CB 0.494 63.713 63.200 0.032 0.000 0.822 10 S HN 0.515 8.826 8.310 0.003 0.000 0.472 11 E N -0.339 119.857 120.200 -0.007 0.000 2.501 11 E HA 0.105 4.452 4.350 -0.006 0.000 0.200 11 E C -0.614 175.972 176.600 -0.025 0.000 1.016 11 E CA -0.366 56.027 56.400 -0.011 0.000 0.921 11 E CB 0.052 29.747 29.700 -0.008 0.000 1.034 11 E HN -0.044 8.233 8.360 -0.011 0.077 0.468 12 L N -0.621 120.580 121.223 -0.037 0.000 2.330 12 L HA 0.229 4.541 4.340 -0.046 0.000 0.271 12 L C -0.221 176.602 176.870 -0.080 0.000 1.013 12 L CA -1.336 53.472 54.840 -0.054 0.000 0.816 12 L CB 1.538 43.563 42.059 -0.057 0.000 1.287 12 L HN -0.416 7.719 8.230 -0.034 0.074 0.435 13 E N 0.346 120.494 120.200 -0.086 0.000 2.376 13 E HA -0.032 4.240 4.350 -0.129 0.000 0.254 13 E C -0.575 175.932 176.600 -0.156 0.000 1.213 13 E CA -0.005 56.326 56.400 -0.115 0.000 0.945 13 E CB 0.914 30.562 29.700 -0.087 0.000 1.057 13 E HN 0.073 8.391 8.360 -0.070 0.000 0.479 14 L N 0.497 121.606 121.223 -0.191 0.000 2.399 14 L HA 0.170 4.325 4.340 -0.308 0.000 0.266 14 L C -1.162 175.628 176.870 -0.132 0.000 1.114 14 L CA -2.044 52.655 54.840 -0.235 0.000 0.804 14 L CB 0.054 41.960 42.059 -0.255 0.000 1.146 14 L HN -0.020 8.100 8.230 -0.183 0.000 0.451 15 P HA 0.040 4.442 4.420 -0.031 0.000 0.282 15 P C -1.450 175.926 177.300 0.127 0.000 1.286 15 P CA -0.768 62.315 63.100 -0.027 0.000 0.777 15 P CB 0.417 32.083 31.700 -0.058 0.000 1.184 16 A N -1.348 121.554 122.820 0.136 0.000 2.483 16 A HA -0.029 4.353 4.320 0.103 0.000 0.238 16 A C 1.126 178.850 177.584 0.233 0.000 1.070 16 A CA 1.339 53.461 52.037 0.141 0.000 0.770 16 A CB 0.122 19.174 19.000 0.088 0.000 1.008 16 A HN 0.066 8.274 8.150 0.097 0.000 0.497 17 G N 2.129 111.021 108.800 0.154 0.000 2.498 17 G HA2 -0.343 3.667 3.960 0.084 0.000 0.229 17 G HA3 -0.343 3.666 3.960 0.082 0.000 0.229 17 G C -0.076 174.903 174.900 0.133 0.000 1.156 17 G CA 0.382 45.552 45.100 0.117 0.000 0.680 17 G HN 0.254 8.606 8.290 0.103 0.000 0.512 18 W N 0.974 122.301 121.300 0.046 0.000 2.181 18 W HA -0.067 4.761 4.660 0.051 -0.137 0.335 18 W C -0.193 176.320 176.519 -0.010 0.000 1.310 18 W CA 0.772 58.130 57.345 0.020 0.000 1.226 18 W CB 0.337 29.780 29.460 -0.028 0.000 1.155 18 W HN -0.679 7.743 8.180 0.571 0.101 0.565 19 E N 2.824 123.131 120.200 0.179 0.000 2.334 19 E HA 0.229 4.588 4.350 0.016 0.000 0.280 19 E C -1.087 175.502 176.600 -0.017 0.000 0.899 19 E CA -1.614 54.822 56.400 0.060 0.000 0.813 19 E CB 2.683 32.444 29.700 0.103 0.000 1.318 19 E HN 0.034 8.500 8.360 0.177 0.000 0.399 20 K N 6.062 126.399 120.400 -0.105 0.000 2.326 20 K HA 0.000 4.543 4.320 0.129 -0.145 0.275 20 K C -0.886 175.595 176.600 -0.197 0.000 1.018 20 K CA 0.092 56.336 56.287 -0.070 0.000 0.962 20 K CB 0.537 32.971 32.500 -0.111 0.000 0.953 20 K HN 0.240 8.400 8.250 -0.151 0.000 0.475 21 I N 3.352 123.661 120.570 -0.435 0.000 2.498 21 I HA 0.133 4.137 4.170 -0.276 0.000 0.290 21 I C -1.174 174.755 176.117 -0.313 0.000 1.032 21 I CA -1.781 59.210 61.300 -0.515 0.000 1.073 21 I CB 2.581 39.982 38.000 -0.998 0.000 1.251 21 I HN 0.263 8.067 8.210 -0.510 0.101 0.426 22 E N 6.467 126.606 120.200 -0.102 0.000 2.109 22 E HA 0.201 4.735 4.350 0.033 -0.163 0.278 22 E C -1.667 174.978 176.600 0.076 0.000 0.954 22 E CA -0.875 55.531 56.400 0.011 0.000 0.779 22 E CB 1.524 31.232 29.700 0.013 0.000 1.093 22 E HN 0.311 8.614 8.360 -0.095 0.000 0.401 23 D N 4.772 125.269 120.400 0.161 0.000 2.879 23 D HA 0.359 5.075 4.640 0.126 0.000 0.236 23 D C -1.104 175.310 176.300 0.190 0.000 1.171 23 D CA -3.394 50.717 54.000 0.185 0.000 0.868 23 D CB 2.793 43.745 40.800 0.255 0.000 1.598 23 D HN -0.085 8.273 8.370 0.193 0.128 0.497 24 P HA 0.001 4.484 4.420 0.105 0.000 0.234 24 P C -1.024 176.355 177.300 0.131 0.000 1.167 24 P CA 1.557 64.729 63.100 0.119 0.000 0.763 24 P CB 0.358 32.111 31.700 0.088 0.000 0.835 25 V N -3.905 116.132 119.914 0.204 0.000 3.151 25 V HA -0.046 4.116 4.120 0.071 0.000 0.241 25 V C 0.562 176.720 176.094 0.108 0.000 1.173 25 V CA 1.456 63.850 62.300 0.157 0.000 1.154 25 V CB 1.044 32.989 31.823 0.204 0.000 0.898 25 V HN -0.091 8.465 8.190 0.272 -0.204 0.473 26 Y N -1.175 119.165 120.300 0.066 0.000 2.479 26 Y HA 0.019 4.587 4.550 0.030 0.000 0.283 26 Y C 0.251 176.262 175.900 0.184 0.000 1.109 26 Y CA 1.320 59.458 58.100 0.062 0.000 1.239 26 Y CB 1.092 39.510 38.460 -0.070 0.000 1.108 26 Y HN -0.609 8.270 8.280 0.611 -0.233 0.548 27 G N -1.663 107.350 108.800 0.356 0.000 2.488 27 G HA2 -0.416 3.756 3.960 0.207 0.000 0.237 27 G HA3 -0.416 3.720 3.960 0.293 0.000 0.237 27 G C -1.569 173.476 174.900 0.242 0.000 1.209 27 G CA -0.273 44.993 45.100 0.276 0.000 0.929 27 G HN -0.154 8.218 8.290 0.351 0.128 0.578 28 I N 3.481 124.116 120.570 0.107 0.000 2.297 28 I HA 0.494 4.875 4.170 -0.067 -0.252 0.291 28 I C -0.601 175.107 176.117 -0.681 0.000 1.033 28 I CA -1.420 59.809 61.300 -0.119 0.000 1.253 28 I CB 0.457 38.435 38.000 -0.037 0.000 1.396 28 I HN 0.071 8.396 8.210 0.191 0.000 0.476 29 Y N 4.058 124.010 120.300 -0.580 0.000 2.421 29 Y HA 0.440 4.102 4.550 -1.481 0.000 0.339 29 Y C -2.074 173.765 175.900 -0.101 0.000 0.996 29 Y CA -3.179 54.472 58.100 -0.749 0.000 1.046 29 Y CB 2.365 40.567 38.460 -0.430 0.000 1.226 29 Y HN 0.160 8.162 8.280 -0.463 0.000 0.445 30 Y N 1.963 122.207 120.300 -0.093 0.000 2.365 30 Y HA 0.056 4.698 4.550 -0.090 -0.146 0.340 30 Y C -0.626 175.308 175.900 0.056 0.000 1.016 30 Y CA -3.121 54.999 58.100 0.034 0.000 1.196 30 Y CB -0.392 38.244 38.460 0.293 0.000 1.167 30 Y HN -0.149 7.944 8.280 -0.310 0.000 0.509 31 V N 4.080 124.047 119.914 0.089 0.000 2.357 31 V HA 0.222 4.417 4.120 -0.084 -0.126 0.284 31 V C -0.929 174.974 176.094 -0.318 0.000 1.018 31 V CA -0.871 61.364 62.300 -0.109 0.000 0.841 31 V CB 0.822 32.564 31.823 -0.134 0.000 0.991 31 V HN 0.405 8.516 8.190 0.053 0.111 0.437 32 D N 7.649 127.707 120.400 -0.570 0.000 2.396 32 D HA 0.197 4.639 4.640 -0.612 -0.169 0.225 32 D C 0.722 176.744 176.300 -0.465 0.000 1.121 32 D CA -1.797 51.744 54.000 -0.764 0.000 0.853 32 D CB 0.586 40.483 40.800 -1.504 0.000 1.043 32 D HN 0.329 8.379 8.370 -0.533 0.000 0.500 33 H N 5.580 124.511 119.070 -0.233 0.000 2.546 33 H HA -0.185 4.300 4.556 -0.119 0.000 0.277 33 H C 1.074 176.327 175.328 -0.125 0.000 1.004 33 H CA 2.542 58.508 56.048 -0.136 0.000 1.231 33 H CB 0.253 29.965 29.762 -0.084 0.000 1.382 33 H HN 0.075 8.359 8.280 0.007 0.000 0.580 34 I N -1.981 118.554 120.570 -0.058 0.000 2.368 34 I HA -0.133 4.034 4.170 -0.004 0.000 0.238 34 I C 0.879 176.951 176.117 -0.075 0.000 1.076 34 I CA 1.197 62.471 61.300 -0.043 0.000 1.397 34 I CB 0.429 38.421 38.000 -0.014 0.000 1.141 34 I HN 0.423 8.820 8.210 -0.136 -0.268 0.430 35 N N -2.117 116.494 118.700 -0.147 0.000 2.463 35 N HA -0.145 4.565 4.740 -0.049 0.000 0.181 35 N C -0.059 175.369 175.510 -0.137 0.000 1.078 35 N CA 0.903 53.885 53.050 -0.113 0.000 0.902 35 N CB 0.530 38.959 38.487 -0.097 0.000 0.970 35 N HN -0.652 8.010 8.380 -0.245 -0.428 0.451 36 R N -4.911 115.472 120.500 -0.196 0.000 3.332 36 R HA -0.357 3.971 4.340 -0.205 -0.111 0.263 36 R C -1.681 174.520 176.300 -0.167 0.000 1.053 36 R CA 0.909 56.907 56.100 -0.170 0.000 0.705 36 R CB -3.127 27.117 30.300 -0.093 0.000 1.166 36 R HN -0.106 7.886 8.270 -0.241 0.134 0.427 37 K N -2.355 117.892 120.400 -0.254 0.000 2.385 37 K HA 0.361 4.624 4.320 -0.094 0.000 0.248 37 K C -1.707 174.785 176.600 -0.181 0.000 0.955 37 K CA -1.655 54.526 56.287 -0.175 0.000 0.816 37 K CB 3.092 35.516 32.500 -0.126 0.000 1.250 37 K HN -0.593 7.421 8.250 -0.392 0.000 0.434 38 T N -0.012 114.530 114.554 -0.020 0.000 2.847 38 T HA 0.839 5.490 4.350 0.077 -0.255 0.291 38 T C -0.519 174.298 174.700 0.194 0.000 0.998 38 T CA -1.849 60.305 62.100 0.089 0.000 0.967 38 T CB 1.004 69.940 68.868 0.113 0.000 0.954 38 T HN 0.036 8.281 8.240 0.008 0.000 0.441 39 Q N 3.723 123.695 119.800 0.288 0.000 2.340 39 Q HA 0.281 4.807 4.340 0.311 0.000 0.276 39 Q C -1.006 175.102 176.000 0.179 0.000 1.048 39 Q CA -1.188 54.798 55.803 0.306 0.000 0.832 39 Q CB 2.879 31.805 28.738 0.315 0.000 1.373 39 Q HN -0.012 8.456 8.270 0.330 0.000 0.409 40 Y N 0.925 121.133 120.300 -0.154 0.000 2.373 40 Y HA -0.176 3.880 4.550 -0.823 0.000 0.293 40 Y C 0.484 176.105 175.900 -0.465 0.000 1.129 40 Y CA 1.155 58.983 58.100 -0.454 0.000 1.226 40 Y CB 0.177 38.505 38.460 -0.220 0.000 1.000 40 Y HN 0.693 9.258 8.280 0.474 0.000 0.549 41 E N -1.835 118.386 120.200 0.034 0.000 2.425 41 E HA -0.180 4.217 4.350 0.079 0.000 0.258 41 E C -1.050 175.671 176.600 0.201 0.000 1.151 41 E CA 0.787 57.240 56.400 0.088 0.000 0.958 41 E CB 0.353 30.106 29.700 0.088 0.000 0.968 41 E HN -0.465 7.934 8.360 0.114 0.029 0.451 42 N N 0.936 119.736 118.700 0.168 0.000 2.564 42 N HA 0.205 5.037 4.740 0.152 0.000 0.248 42 N C -1.065 174.393 175.510 -0.086 0.000 0.986 42 N CA -2.975 50.137 53.050 0.103 0.000 0.921 42 N CB 1.072 39.627 38.487 0.113 0.000 1.136 42 N HN 0.084 8.529 8.380 0.110 0.000 0.509 43 P HA 0.005 4.336 4.420 -0.148 0.000 0.239 43 P C -1.077 176.074 177.300 -0.248 0.000 1.184 43 P CA 0.283 63.221 63.100 -0.270 0.000 0.760 43 P CB -0.076 31.349 31.700 -0.459 0.000 0.884 44 S N -0.537 115.019 115.700 -0.241 0.000 2.558 44 S HA -0.230 4.111 4.470 -0.215 0.000 0.287 44 S C 0.107 174.639 174.600 -0.114 0.000 1.321 44 S CA 1.379 59.469 58.200 -0.184 0.000 1.048 44 S CB 0.363 63.471 63.200 -0.153 0.000 0.844 44 S HN -0.567 7.483 8.310 -0.243 0.114 0.512 45 G N -0.201 108.544 108.800 -0.092 0.000 2.371 45 G HA2 -0.160 3.769 3.960 -0.051 0.000 0.663 45 G HA3 -0.160 3.768 3.960 -0.054 0.000 0.663 45 G C -2.777 172.092 174.900 -0.050 0.000 1.311 45 G CA -0.821 44.243 45.100 -0.060 0.000 0.985 45 G HN 0.023 8.253 8.290 -0.100 0.000 0.566 46 P HA 0.012 4.417 4.420 -0.024 0.000 0.264 46 P C -1.654 175.633 177.300 -0.021 0.000 1.537 46 P CA 0.093 63.178 63.100 -0.024 0.000 1.189 46 P CB -1.327 30.362 31.700 -0.018 0.000 1.687 47 S N 3.439 119.125 115.700 -0.023 0.000 2.775 47 S HA 0.248 4.713 4.470 -0.008 0.000 0.277 47 S C -0.357 174.241 174.600 -0.005 0.000 1.156 47 S CA -0.340 57.851 58.200 -0.015 0.000 1.081 47 S CB 1.139 64.325 63.200 -0.023 0.000 1.054 47 S HN -0.129 8.145 8.310 -0.029 0.019 0.482 48 S N 4.311 120.014 115.700 0.004 0.000 2.687 48 S HA 0.100 4.579 4.470 0.014 0.000 0.283 48 S C 0.259 174.872 174.600 0.022 0.000 1.170 48 S CA -0.115 58.092 58.200 0.013 0.000 1.008 48 S CB 0.493 63.699 63.200 0.010 0.000 1.026 48 S HN -0.012 8.300 8.310 0.003 0.000 0.541 49 G N 0.000 108.817 108.800 0.029 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 49 G CA 0.000 45.121 45.100 0.035 0.000 0.502 49 G HN 0.000 8.307 8.290 0.029 0.000 0.925