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 2gj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSIPAcGESc FKGKcYTPGc ScSKYPLcAK N 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 3.425 119.118 115.700 -0.012 0.000 2.448 2 S HA 0.211 4.676 4.470 -0.009 0.000 0.279 2 S C -0.168 174.422 174.600 -0.016 0.000 1.195 2 S CA 0.009 58.202 58.200 -0.011 0.000 1.051 2 S CB 0.279 63.474 63.200 -0.010 0.000 0.948 2 S HN -0.220 7.879 8.310 -0.013 0.203 0.493 3 I N 7.479 128.041 120.570 -0.014 0.000 2.162 3 I HA -0.130 4.024 4.170 -0.026 0.000 0.238 3 I C -0.576 175.530 176.117 -0.018 0.000 1.076 3 I CA 4.140 65.429 61.300 -0.018 0.000 1.353 3 I CB -2.500 35.492 38.000 -0.013 0.000 1.063 3 I HN 0.568 8.772 8.210 -0.010 0.000 0.408 4 P HA -0.179 4.233 4.420 -0.013 0.000 0.220 4 P C 0.221 177.513 177.300 -0.013 0.000 1.148 4 P CA 2.491 65.584 63.100 -0.012 0.000 0.803 4 P CB -1.009 30.686 31.700 -0.008 0.000 0.782 5 A N -2.188 120.625 122.820 -0.013 0.000 1.873 5 A HA -0.108 4.206 4.320 -0.010 0.000 0.215 5 A C 0.770 178.345 177.584 -0.015 0.000 1.186 5 A CA 2.006 54.035 52.037 -0.012 0.000 0.616 5 A CB -0.960 18.034 19.000 -0.011 0.000 0.823 5 A HN -0.075 8.032 8.150 -0.013 0.036 0.442 6 c N -1.806 116.782 118.600 -0.020 0.000 2.544 6 c HA -0.125 4.433 4.570 -0.019 0.000 0.280 6 c C 1.358 175.431 174.090 -0.028 0.000 1.295 6 c CA 0.624 56.938 56.329 -0.024 0.000 1.702 6 c CB 0.040 42.531 42.510 -0.031 0.000 2.090 6 c HN -0.542 7.676 8.230 -0.021 0.000 0.493 7 G N 0.773 109.554 108.800 -0.032 0.000 2.198 7 G HA2 -0.433 3.508 3.960 -0.033 0.000 0.260 7 G HA3 -0.433 3.510 3.960 -0.029 0.000 0.260 7 G C -0.822 174.047 174.900 -0.052 0.000 1.025 7 G CA 0.724 45.803 45.100 -0.035 0.000 0.769 7 G HN -0.200 8.071 8.290 -0.032 0.000 0.507 8 E N -0.541 119.619 120.200 -0.065 0.000 2.227 8 E HA 0.317 4.602 4.350 -0.109 0.000 0.268 8 E C -1.586 174.933 176.600 -0.135 0.000 0.990 8 E CA -1.726 54.615 56.400 -0.099 0.000 0.856 8 E CB 3.571 33.226 29.700 -0.075 0.000 1.159 8 E HN -0.838 7.460 8.360 -0.059 0.027 0.401 9 S N 0.981 116.555 115.700 -0.209 0.000 2.605 9 S HA 0.239 4.671 4.470 -0.183 -0.072 0.308 9 S C -1.130 173.139 174.600 -0.552 0.000 1.113 9 S CA -0.885 57.164 58.200 -0.251 0.000 1.049 9 S CB 1.496 64.632 63.200 -0.108 0.000 1.001 9 S HN 0.134 8.293 8.310 -0.252 0.000 0.480 10 c N 4.306 122.635 118.600 -0.451 0.000 2.350 10 c HA 0.164 4.292 4.570 -0.736 0.000 0.348 10 c C -1.203 172.658 174.090 -0.382 0.000 1.260 10 c CA -1.783 54.222 56.329 -0.540 0.000 1.966 10 c CB 0.408 42.683 42.510 -0.392 0.000 2.380 10 c HN -0.394 7.563 8.230 -0.305 0.091 0.535 11 F N 1.521 121.501 119.950 0.050 0.000 3.715 11 F HA 0.343 4.923 4.527 0.089 0.000 0.281 11 F C 0.303 176.151 175.800 0.081 0.000 1.387 11 F CA -1.765 56.279 58.000 0.073 0.000 0.980 11 F CB -0.350 38.687 39.000 0.063 0.000 1.961 11 F HN -0.505 7.475 8.300 -0.533 0.000 0.373 12 K N 3.089 123.848 120.400 0.599 0.000 3.322 12 K HA 0.032 4.490 4.320 0.230 0.000 0.291 12 K C -0.684 176.123 176.600 0.345 0.000 1.131 12 K CA -0.052 56.427 56.287 0.319 0.000 1.185 12 K CB -1.492 31.100 32.500 0.153 0.000 1.338 12 K HN 0.300 8.935 8.250 0.641 0.000 0.380 13 G N -0.677 108.317 108.800 0.324 0.000 2.411 13 G HA2 -0.041 3.984 3.960 0.108 0.000 0.295 13 G HA3 -0.041 4.088 3.960 0.281 0.000 0.295 13 G C -2.451 172.463 174.900 0.024 0.000 1.542 13 G CA -0.237 44.973 45.100 0.183 0.000 0.814 13 G HN -0.394 7.951 8.290 0.284 0.115 0.557 14 K N -0.102 120.261 120.400 -0.062 0.000 2.230 14 K HA 0.040 4.311 4.320 -0.083 0.000 0.253 14 K C 0.017 176.529 176.600 -0.146 0.000 1.008 14 K CA -0.589 55.635 56.287 -0.105 0.000 0.910 14 K CB 0.338 32.775 32.500 -0.105 0.000 0.994 14 K HN -0.006 8.203 8.250 -0.068 0.000 0.495 15 c N 0.551 119.085 118.600 -0.110 0.000 2.611 15 c HA -0.041 4.685 4.570 -0.016 -0.165 0.416 15 c C 1.122 175.200 174.090 -0.020 0.000 1.366 15 c CA 0.358 56.658 56.329 -0.048 0.000 1.761 15 c CB -1.907 40.563 42.510 -0.066 0.000 2.619 15 c HN 0.320 8.486 8.230 -0.106 0.000 0.606 16 Y N 3.872 124.106 120.300 -0.110 0.000 2.243 16 Y HA -0.132 4.393 4.550 -0.043 0.000 0.293 16 Y C 1.217 177.088 175.900 -0.048 0.000 1.124 16 Y CA 1.501 59.565 58.100 -0.060 0.000 1.159 16 Y CB 0.302 38.736 38.460 -0.044 0.000 1.008 16 Y HN 0.811 9.809 8.280 0.396 -0.481 0.527 17 T N 2.180 116.801 114.554 0.112 0.000 2.752 17 T HA 0.221 4.601 4.350 0.051 0.000 0.295 17 T C -1.919 172.787 174.700 0.010 0.000 0.923 17 T CA -1.166 60.961 62.100 0.044 0.000 1.112 17 T CB 0.081 68.961 68.868 0.019 0.000 0.884 17 T HN -0.136 8.175 8.240 0.119 0.000 0.525 18 P HA -0.007 4.403 4.420 -0.018 0.000 0.264 18 P C 0.421 177.714 177.300 -0.012 0.000 1.193 18 P CA 0.696 63.791 63.100 -0.010 0.000 0.763 18 P CB 0.297 31.992 31.700 -0.008 0.000 0.810 19 G N 1.634 110.423 108.800 -0.018 0.000 2.213 19 G HA2 -0.410 3.539 3.960 -0.018 0.000 0.236 19 G HA3 -0.410 3.541 3.960 -0.014 0.000 0.236 19 G C -0.368 174.519 174.900 -0.023 0.000 0.991 19 G CA 0.016 45.105 45.100 -0.018 0.000 0.629 19 G HN 0.358 8.635 8.290 -0.022 0.000 0.517 20 c N 1.069 119.653 118.600 -0.027 0.000 2.466 20 c HA 0.420 5.111 4.570 -0.035 -0.142 0.379 20 c C -0.375 173.684 174.090 -0.052 0.000 1.251 20 c CA -0.819 55.487 56.329 -0.038 0.000 2.263 20 c CB 0.279 42.765 42.510 -0.040 0.000 2.511 20 c HN -0.269 7.868 8.230 -0.024 0.079 0.573 21 S N 1.859 117.522 115.700 -0.061 0.000 2.513 21 S HA 0.257 4.680 4.470 -0.077 0.000 0.299 21 S C -0.459 174.070 174.600 -0.118 0.000 1.087 21 S CA -1.626 56.529 58.200 -0.074 0.000 1.012 21 S CB 2.870 66.042 63.200 -0.047 0.000 1.044 21 S HN 0.717 8.896 8.310 -0.055 0.098 0.485 22 c N 6.556 125.048 118.600 -0.180 0.000 3.297 22 c HA 0.113 4.642 4.570 -0.323 -0.152 0.533 22 c C 0.851 174.760 174.090 -0.302 0.000 1.228 22 c CA -1.085 55.036 56.329 -0.346 0.000 1.402 22 c CB -2.984 39.205 42.510 -0.536 0.000 1.728 22 c HN 0.699 8.836 8.230 -0.155 0.000 0.637 23 S N 2.428 118.056 115.700 -0.120 0.000 2.671 23 S HA -0.016 4.490 4.470 0.061 0.000 0.220 23 S C -0.108 174.513 174.600 0.034 0.000 0.951 23 S CA 1.270 59.468 58.200 -0.003 0.000 0.932 23 S CB 0.170 63.372 63.200 0.003 0.000 0.777 23 S HN 0.293 8.435 8.310 -0.109 0.103 0.508 24 K N 0.250 120.639 120.400 -0.020 0.000 3.200 24 K HA 0.235 4.615 4.320 0.101 0.000 0.179 24 K C -1.601 175.020 176.600 0.034 0.000 1.153 24 K CA -1.198 55.112 56.287 0.037 0.000 0.836 24 K CB 0.599 33.100 32.500 0.002 0.000 1.051 24 K HN -0.788 7.272 8.250 -0.143 0.104 0.594 25 Y N 2.305 122.602 120.300 -0.004 0.000 2.904 25 Y HA -0.131 4.467 4.550 -0.005 -0.051 0.336 25 Y C -0.021 175.883 175.900 0.006 0.000 1.263 25 Y CA -0.472 57.629 58.100 0.001 0.000 1.547 25 Y CB -0.585 37.880 38.460 0.009 0.000 1.272 25 Y HN 0.300 8.867 8.280 0.478 0.000 0.596 26 P HA 0.162 4.647 4.420 0.109 0.000 0.221 26 P C -2.191 175.078 177.300 -0.052 0.000 1.854 26 P CA -0.420 62.730 63.100 0.083 0.000 0.985 26 P CB -0.089 31.692 31.700 0.134 0.000 1.711 27 L N -3.937 117.220 121.223 -0.109 0.000 2.424 27 L HA 0.458 4.819 4.340 -0.162 -0.118 0.258 27 L C -1.722 175.046 176.870 -0.171 0.000 0.995 27 L CA -1.084 53.677 54.840 -0.132 0.000 0.821 27 L CB 2.495 44.513 42.059 -0.068 0.000 1.383 27 L HN -0.277 7.695 8.230 -0.096 0.201 0.410 28 c N 0.378 118.880 118.600 -0.164 0.000 2.325 28 c HA 0.289 4.909 4.570 -0.172 -0.153 0.347 28 c C -0.262 173.773 174.090 -0.090 0.000 1.263 28 c CA -0.463 55.780 56.329 -0.143 0.000 1.806 28 c CB -1.393 41.038 42.510 -0.132 0.000 2.405 28 c HN 0.093 8.097 8.230 -0.161 0.129 0.537 29 A N 5.001 127.775 122.820 -0.076 0.000 2.301 29 A HA 0.252 4.621 4.320 -0.043 -0.074 0.312 29 A C -1.802 175.759 177.584 -0.039 0.000 1.182 29 A CA -1.310 50.698 52.037 -0.048 0.000 0.826 29 A CB 2.219 21.198 19.000 -0.036 0.000 1.134 29 A HN 1.055 9.152 8.150 -0.089 0.000 0.501 30 K N 4.430 124.812 120.400 -0.029 0.000 2.250 30 K HA 0.090 4.395 4.320 -0.025 0.000 0.285 30 K C -0.607 175.982 176.600 -0.018 0.000 1.097 30 K CA -1.691 54.583 56.287 -0.023 0.000 0.913 30 K CB -0.351 32.138 32.500 -0.019 0.000 1.179 30 K HN 0.284 8.440 8.250 -0.027 0.078 0.462 31 N N 0.000 118.689 118.700 -0.018 0.000 1.763 31 N HA 0.000 4.684 4.740 -0.013 0.049 0.220 31 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 31 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 31 N HN 0.000 8.368 8.380 -0.021 0.000 0.667