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 1n8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEAIRcGGSR DcYRPcQKRT GcPNAKcINK TcKcYGcS 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 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 1 I C 0.000 176.107 176.117 -0.017 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 E N 2.517 122.707 120.200 -0.017 0.000 2.376 2 E HA 0.011 4.353 4.350 -0.013 0.000 0.266 2 E C -0.498 176.091 176.600 -0.018 0.000 1.009 2 E CA -0.345 56.046 56.400 -0.015 0.000 0.902 2 E CB 0.399 30.091 29.700 -0.013 0.000 0.972 2 E HN 0.079 8.428 8.360 -0.017 0.000 0.439 3 A N 4.828 127.639 122.820 -0.016 0.000 2.415 3 A HA 0.149 4.457 4.320 -0.020 0.000 0.309 3 A C -0.687 176.887 177.584 -0.017 0.000 1.356 3 A CA -0.659 51.368 52.037 -0.017 0.000 0.998 3 A CB 0.276 19.267 19.000 -0.014 0.000 1.145 3 A HN 0.304 8.446 8.150 -0.013 0.000 0.545 4 I N 4.947 125.506 120.570 -0.019 0.000 2.406 4 I HA -0.107 4.054 4.170 -0.016 0.000 0.293 4 I C -0.473 175.632 176.117 -0.020 0.000 1.101 4 I CA -0.208 61.081 61.300 -0.018 0.000 1.334 4 I CB 0.086 38.074 38.000 -0.019 0.000 1.421 4 I HN -0.079 8.118 8.210 -0.023 0.000 0.513 5 R N 7.225 127.714 120.500 -0.019 0.000 2.490 5 R HA 0.289 4.820 4.340 -0.020 -0.203 0.280 5 R C -0.236 176.048 176.300 -0.026 0.000 1.077 5 R CA -1.643 54.444 56.100 -0.020 0.000 1.065 5 R CB 0.412 30.702 30.300 -0.017 0.000 1.003 5 R HN 0.095 8.355 8.270 -0.016 0.000 0.470 6 c N -2.229 116.353 118.600 -0.030 0.000 2.608 6 c HA 0.372 4.914 4.570 -0.046 0.000 0.325 6 c C 0.990 175.055 174.090 -0.041 0.000 1.147 6 c CA -1.610 54.693 56.329 -0.043 0.000 1.359 6 c CB 2.905 45.383 42.510 -0.052 0.000 1.912 6 c HN 0.155 8.369 8.230 -0.026 0.000 0.466 7 G N 1.430 110.203 108.800 -0.046 0.000 2.494 7 G HA2 -0.077 3.864 3.960 -0.032 0.000 0.216 7 G HA3 -0.077 3.860 3.960 -0.039 0.000 0.216 7 G C -0.913 173.957 174.900 -0.050 0.000 1.140 7 G CA 0.695 45.771 45.100 -0.041 0.000 0.801 7 G HN 0.546 8.807 8.290 -0.050 0.000 0.536 8 G N -1.621 107.134 108.800 -0.076 0.000 2.727 8 G HA2 0.266 4.185 3.960 -0.068 0.000 0.289 8 G HA3 0.266 4.164 3.960 -0.102 0.000 0.289 8 G C -0.303 174.508 174.900 -0.148 0.000 1.418 8 G CA -1.310 43.732 45.100 -0.095 0.000 0.818 8 G HN -0.658 7.611 8.290 -0.085 -0.031 0.486 9 S N 0.145 115.743 115.700 -0.170 0.000 2.406 9 S HA -0.336 4.042 4.470 -0.155 0.000 0.228 9 S C 1.712 175.893 174.600 -0.699 0.000 1.020 9 S CA 1.889 59.946 58.200 -0.239 0.000 0.965 9 S CB 0.023 63.171 63.200 -0.085 0.000 0.798 9 S HN 0.300 8.535 8.310 -0.125 0.000 0.488 10 R N -0.851 119.202 120.500 -0.745 0.000 2.237 10 R HA -0.192 2.531 4.340 -2.696 0.000 0.219 10 R C 0.842 176.779 176.300 -0.605 0.000 1.080 10 R CA 2.330 57.776 56.100 -1.089 0.000 0.995 10 R CB -0.344 29.720 30.300 -0.394 0.000 0.875 10 R HN 0.041 8.047 8.270 -0.411 0.018 0.462 11 D N -2.060 118.123 120.400 -0.362 0.000 2.340 11 D HA 0.056 4.614 4.640 -0.138 0.000 0.220 11 D C 0.446 176.661 176.300 -0.140 0.000 1.039 11 D CA 2.023 55.914 54.000 -0.181 0.000 0.866 11 D CB 0.186 40.915 40.800 -0.118 0.000 0.913 11 D HN -0.666 7.300 8.370 -0.347 0.196 0.523 12 c N -2.265 116.213 118.600 -0.203 0.000 2.865 12 c HA 0.160 4.712 4.570 -0.030 0.000 0.280 12 c C 0.952 175.092 174.090 0.083 0.000 1.255 12 c CA -0.201 56.093 56.329 -0.058 0.000 1.705 12 c CB -0.549 41.940 42.510 -0.035 0.000 2.080 12 c HN -0.421 7.360 8.230 -0.395 0.211 0.591 13 Y N 0.819 121.126 120.300 0.012 0.000 2.114 13 Y HA -0.219 4.486 4.550 0.018 -0.144 0.284 13 Y C 1.986 177.891 175.900 0.009 0.000 1.143 13 Y CA 0.705 58.813 58.100 0.013 0.000 1.135 13 Y CB -1.181 37.287 38.460 0.013 0.000 0.980 13 Y HN -0.850 7.156 8.280 -0.269 0.113 0.499 14 R N -0.821 119.776 120.500 0.162 0.000 2.097 14 R HA -0.345 4.051 4.340 0.093 0.000 0.236 14 R C -0.763 175.575 176.300 0.063 0.000 1.135 14 R CA 4.446 60.599 56.100 0.089 0.000 0.934 14 R CB -2.406 27.925 30.300 0.052 0.000 0.846 14 R HN 0.187 8.537 8.270 0.134 0.000 0.431 15 P HA -0.099 4.335 4.420 0.023 0.000 0.214 15 P C 1.813 179.135 177.300 0.036 0.000 1.162 15 P CA 2.622 65.740 63.100 0.030 0.000 0.879 15 P CB -0.409 31.301 31.700 0.016 0.000 0.786 16 c N -2.190 116.442 118.600 0.054 0.000 2.435 16 c HA -0.204 4.382 4.570 0.026 0.000 0.279 16 c C 2.589 176.710 174.090 0.052 0.000 1.321 16 c CA 3.388 59.748 56.329 0.051 0.000 1.752 16 c CB -2.084 40.471 42.510 0.075 0.000 1.959 16 c HN -0.098 8.174 8.230 0.069 0.000 0.500 17 Q N 0.852 120.692 119.800 0.066 0.000 2.123 17 Q HA -0.347 4.177 4.340 0.031 -0.166 0.199 17 Q C 1.501 177.518 176.000 0.029 0.000 0.966 17 Q CA 3.025 58.853 55.803 0.042 0.000 0.845 17 Q CB 0.047 28.811 28.738 0.044 0.000 0.907 17 Q HN 0.564 8.780 8.270 0.094 0.110 0.439 18 K N -1.896 118.523 120.400 0.031 0.000 2.097 18 K HA -0.228 4.103 4.320 0.018 0.000 0.205 18 K C 2.472 179.081 176.600 0.015 0.000 1.050 18 K CA 1.671 57.970 56.287 0.021 0.000 0.938 18 K CB -0.250 32.262 32.500 0.021 0.000 0.718 18 K HN -0.410 7.785 8.250 0.041 0.080 0.442 19 R N -2.886 117.623 120.500 0.016 0.000 2.057 19 R HA -0.135 4.209 4.340 0.007 0.000 0.229 19 R C 2.051 178.357 176.300 0.009 0.000 1.136 19 R CA 2.524 58.630 56.100 0.009 0.000 0.952 19 R CB 0.394 30.697 30.300 0.005 0.000 0.848 19 R HN 0.103 8.203 8.270 0.021 0.182 0.430 20 T N -6.398 108.165 114.554 0.014 0.000 3.021 20 T HA 0.041 4.398 4.350 0.012 0.000 0.245 20 T C 1.300 176.008 174.700 0.014 0.000 1.028 20 T CA 0.615 62.724 62.100 0.015 0.000 1.139 20 T CB 2.173 71.055 68.868 0.024 0.000 0.884 20 T HN -0.098 8.153 8.240 0.019 0.000 0.457 21 G N 1.519 110.328 108.800 0.014 0.000 2.421 21 G HA2 -0.162 3.836 3.960 0.007 0.000 0.188 21 G HA3 -0.162 3.802 3.960 0.007 0.000 0.188 21 G C -0.947 173.956 174.900 0.003 0.000 1.001 21 G CA -0.316 44.789 45.100 0.008 0.000 0.693 21 G HN -0.486 7.720 8.290 0.017 0.094 0.479 22 c N 0.679 119.284 118.600 0.008 0.000 2.712 22 c HA 0.554 5.110 4.570 -0.024 0.000 0.308 22 c C -1.514 172.577 174.090 0.002 0.000 1.201 22 c CA -2.593 53.733 56.329 -0.006 0.000 1.554 22 c CB 2.264 44.773 42.510 -0.002 0.000 2.117 22 c HN -0.263 7.919 8.230 0.018 0.059 0.480 23 P HA 0.024 4.485 4.420 0.068 0.000 0.249 23 P C -1.740 175.576 177.300 0.027 0.000 1.229 23 P CA 0.032 63.105 63.100 -0.045 0.000 0.788 23 P CB 0.187 31.688 31.700 -0.331 0.000 1.072 24 N N 0.968 119.685 118.700 0.029 0.000 2.394 24 N HA -0.252 4.538 4.740 0.082 0.000 0.282 24 N C -1.809 173.840 175.510 0.233 0.000 1.351 24 N CA 1.753 54.871 53.050 0.112 0.000 0.936 24 N CB -0.746 37.804 38.487 0.105 0.000 1.274 24 N HN -0.156 8.141 8.380 0.002 0.084 0.489 25 A N 2.321 125.310 122.820 0.281 0.000 2.606 25 A HA 0.547 5.200 4.320 0.278 -0.166 0.293 25 A C -1.508 176.218 177.584 0.238 0.000 1.082 25 A CA -0.916 51.274 52.037 0.256 0.000 0.685 25 A CB 3.766 22.873 19.000 0.178 0.000 1.284 25 A HN -0.232 8.098 8.150 0.300 0.000 0.408 26 K N -0.546 119.964 120.400 0.184 0.000 2.376 26 K HA 0.317 4.714 4.320 0.128 0.000 0.257 26 K C -1.006 175.630 176.600 0.060 0.000 0.939 26 K CA -1.536 54.833 56.287 0.136 0.000 0.809 26 K CB 2.566 35.175 32.500 0.182 0.000 1.121 26 K HN 0.209 8.431 8.250 0.145 0.115 0.425 27 c N 6.930 125.547 118.600 0.029 0.000 2.518 27 c HA 0.129 4.816 4.570 -0.007 -0.121 0.456 27 c C -0.491 173.603 174.090 0.007 0.000 1.016 27 c CA -0.246 56.082 56.329 -0.001 0.000 1.210 27 c CB -2.170 40.322 42.510 -0.029 0.000 1.542 27 c HN 0.829 9.078 8.230 0.031 0.000 0.545 28 I N 6.952 127.530 120.570 0.014 0.000 2.441 28 I HA 0.314 4.493 4.170 0.015 0.000 0.295 28 I C -1.770 174.350 176.117 0.005 0.000 0.994 28 I CA -1.497 59.812 61.300 0.016 0.000 1.144 28 I CB 3.810 41.829 38.000 0.033 0.000 1.314 28 I HN 0.133 8.321 8.210 0.012 0.028 0.445 29 N N 6.789 125.491 118.700 0.004 0.000 2.741 29 N HA -0.399 4.341 4.740 0.000 0.000 0.250 29 N C -0.611 174.895 175.510 -0.005 0.000 1.115 29 N CA 1.302 54.352 53.050 -0.000 0.000 0.724 29 N CB -1.327 37.160 38.487 -0.001 0.000 1.090 29 N HN 0.665 9.049 8.380 0.007 0.000 0.558 30 K N -8.726 111.670 120.400 -0.007 0.000 3.209 30 K HA -0.400 3.912 4.320 -0.014 0.000 0.289 30 K C -1.074 175.517 176.600 -0.015 0.000 1.191 30 K CA 1.289 57.569 56.287 -0.012 0.000 0.851 30 K CB -1.686 30.808 32.500 -0.011 0.000 1.242 30 K HN 0.431 8.651 8.250 -0.005 0.027 0.480 31 T N -5.810 108.735 114.554 -0.014 0.000 2.886 31 T HA 0.641 5.206 4.350 -0.020 -0.228 0.292 31 T C -0.920 173.767 174.700 -0.021 0.000 1.012 31 T CA -1.598 60.491 62.100 -0.019 0.000 0.982 31 T CB 2.709 71.565 68.868 -0.020 0.000 1.018 31 T HN -0.305 7.751 8.240 -0.011 0.177 0.451 32 c N 4.734 123.319 118.600 -0.025 0.000 2.619 32 c HA -0.088 4.616 4.570 -0.015 -0.143 0.389 32 c C 0.349 174.411 174.090 -0.046 0.000 1.314 32 c CA 0.459 56.773 56.329 -0.024 0.000 1.678 32 c CB -1.919 40.579 42.510 -0.019 0.000 2.398 32 c HN 0.828 8.931 8.230 -0.025 0.113 0.582 33 K N 6.765 127.132 120.400 -0.055 0.000 2.244 33 K HA 0.283 4.503 4.320 -0.167 0.000 0.263 33 K C -1.046 175.406 176.600 -0.247 0.000 1.103 33 K CA -2.050 54.145 56.287 -0.154 0.000 0.966 33 K CB -0.277 32.149 32.500 -0.124 0.000 1.429 33 K HN 0.961 9.086 8.250 -0.017 0.115 0.434 34 c N 6.331 124.792 118.600 -0.230 0.000 2.527 34 c HA 0.145 4.806 4.570 -0.033 -0.111 0.396 34 c C 0.435 174.329 174.090 -0.327 0.000 1.289 34 c CA -0.202 56.033 56.329 -0.156 0.000 2.047 34 c CB -1.309 41.162 42.510 -0.064 0.000 2.568 34 c HN 0.634 8.751 8.230 -0.189 0.000 0.573 35 Y N 2.182 122.499 120.300 0.027 0.000 2.664 35 Y HA 0.056 4.614 4.550 0.015 0.000 0.278 35 Y C 1.277 177.184 175.900 0.012 0.000 1.130 35 Y CA 0.624 58.735 58.100 0.017 0.000 1.260 35 Y CB 1.421 39.891 38.460 0.016 0.000 1.369 35 Y HN 1.016 9.289 8.280 0.170 0.109 0.499 36 G N -0.102 108.800 108.800 0.170 0.000 2.582 36 G HA2 -0.473 3.596 3.960 0.070 0.000 0.288 36 G HA3 -0.473 3.526 3.960 0.066 0.000 0.288 36 G C -0.803 174.144 174.900 0.078 0.000 1.247 36 G CA 0.450 45.605 45.100 0.091 0.000 0.972 36 G HN -0.158 8.143 8.290 0.196 0.107 0.557 37 c N 3.647 122.275 118.600 0.047 0.000 2.842 37 c HA 0.255 4.848 4.570 0.037 0.000 0.311 37 c C -0.343 173.768 174.090 0.035 0.000 1.312 37 c CA -1.305 55.044 56.329 0.034 0.000 1.651 37 c CB -1.425 41.094 42.510 0.015 0.000 1.826 37 c HN 0.293 8.546 8.230 0.038 0.000 0.491 38 S N 0.000 115.732 115.700 0.053 0.000 0.000 38 S HA 0.000 4.491 4.470 0.035 0.000 0.000 38 S CA 0.000 58.228 58.200 0.046 0.000 0.000 38 S CB 0.000 63.240 63.200 0.067 0.000 0.000 38 S HN 0.000 8.356 8.310 0.076 0.000 0.000