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 1agt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVPINVScTG SPQcIKPcKD AGMRFGKcMN RKcHcTPK 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 4.012 3.960 0.086 0.000 0.244 1 G C 0.000 174.956 174.900 0.093 0.000 0.946 1 G CA 0.000 45.154 45.100 0.091 0.000 0.502 2 V N 3.729 123.693 119.914 0.083 0.000 2.326 2 V HA 0.417 4.566 4.120 0.048 0.000 0.281 2 V C -2.267 173.840 176.094 0.023 0.000 1.015 2 V CA -3.066 59.264 62.300 0.049 0.000 0.823 2 V CB 1.442 33.282 31.823 0.027 0.000 1.009 2 V HN -0.259 7.984 8.190 0.089 0.000 0.436 3 P HA 0.111 4.442 4.420 -0.370 -0.132 0.270 3 P C -0.914 176.304 177.300 -0.137 0.000 1.242 3 P CA -0.268 62.722 63.100 -0.183 0.000 0.768 3 P CB -0.357 31.245 31.700 -0.162 0.000 0.820 4 I N 1.087 121.565 120.570 -0.152 0.000 2.460 4 I HA 0.327 4.455 4.170 -0.069 0.000 0.298 4 I C -0.959 175.096 176.117 -0.103 0.000 0.989 4 I CA -1.515 59.730 61.300 -0.092 0.000 1.173 4 I CB 2.452 40.419 38.000 -0.056 0.000 1.338 4 I HN -0.445 7.638 8.210 -0.212 0.000 0.456 5 N N 6.594 125.253 118.700 -0.068 0.000 2.605 5 N HA -0.031 4.667 4.740 -0.069 0.000 0.258 5 N C -0.842 174.643 175.510 -0.041 0.000 1.156 5 N CA 0.040 53.056 53.050 -0.055 0.000 1.008 5 N CB -0.662 37.802 38.487 -0.038 0.000 1.354 5 N HN 0.238 8.586 8.380 -0.054 0.000 0.509 6 V N 5.484 125.372 119.914 -0.044 0.000 2.567 6 V HA 0.140 4.248 4.120 -0.020 0.000 0.298 6 V C -0.937 175.144 176.094 -0.021 0.000 1.047 6 V CA -0.628 61.655 62.300 -0.027 0.000 0.880 6 V CB 3.355 35.163 31.823 -0.024 0.000 1.009 6 V HN -0.422 7.731 8.190 -0.061 0.000 0.429 7 S N 5.701 121.394 115.700 -0.012 0.000 2.455 7 S HA 0.203 4.900 4.470 -0.005 -0.230 0.278 7 S C -0.035 174.566 174.600 0.001 0.000 1.216 7 S CA -0.491 57.706 58.200 -0.005 0.000 1.055 7 S CB -0.311 62.887 63.200 -0.003 0.000 0.939 7 S HN -0.029 8.274 8.310 -0.011 0.000 0.494 8 c N 6.071 124.675 118.600 0.007 0.000 2.358 8 c HA 0.206 4.782 4.570 0.011 0.000 0.354 8 c C 1.376 175.474 174.090 0.013 0.000 1.183 8 c CA 0.083 56.419 56.329 0.012 0.000 2.150 8 c CB 2.493 45.015 42.510 0.021 0.000 2.361 8 c HN 0.016 8.122 8.230 0.007 0.128 0.535 9 T N 2.065 116.626 114.554 0.013 0.000 3.046 9 T HA 0.020 4.377 4.350 0.011 0.000 0.242 9 T C -0.627 174.082 174.700 0.014 0.000 1.018 9 T CA 1.114 63.221 62.100 0.012 0.000 1.131 9 T CB 0.517 69.390 68.868 0.009 0.000 0.904 9 T HN 0.415 8.663 8.240 0.013 0.000 0.459 10 G N -0.684 108.126 108.800 0.016 0.000 2.870 10 G HA2 0.275 4.246 3.960 0.018 0.000 0.299 10 G HA3 0.275 4.245 3.960 0.015 0.000 0.299 10 G C -0.549 174.365 174.900 0.024 0.000 1.324 10 G CA -0.913 44.198 45.100 0.018 0.000 0.808 10 G HN -0.708 7.592 8.290 0.016 0.000 0.535 11 S N 0.009 115.724 115.700 0.024 0.000 2.368 11 S HA -0.055 4.439 4.470 0.039 0.000 0.224 11 S C -0.012 174.609 174.600 0.034 0.000 1.029 11 S CA 3.577 61.795 58.200 0.031 0.000 0.988 11 S CB -1.021 62.195 63.200 0.025 0.000 0.838 11 S HN 0.277 8.599 8.310 0.019 0.000 0.462 12 P HA -0.170 4.273 4.420 0.038 0.000 0.220 12 P C 1.325 178.642 177.300 0.028 0.000 1.144 12 P CA 1.937 65.056 63.100 0.030 0.000 0.800 12 P CB -0.251 31.463 31.700 0.024 0.000 0.772 13 Q N -1.636 118.179 119.800 0.024 0.000 2.096 13 Q HA -0.240 4.110 4.340 0.016 0.000 0.204 13 Q C 1.531 177.543 176.000 0.020 0.000 0.982 13 Q CA 2.544 58.359 55.803 0.019 0.000 0.850 13 Q CB -0.817 27.931 28.738 0.016 0.000 0.901 13 Q HN 0.061 8.299 8.270 0.024 0.047 0.422 14 c N -3.100 115.517 118.600 0.028 0.000 2.500 14 c HA 0.002 4.582 4.570 0.017 0.000 0.273 14 c C 1.679 175.790 174.090 0.036 0.000 1.428 14 c CA 0.367 56.714 56.329 0.029 0.000 1.766 14 c CB -1.592 40.942 42.510 0.041 0.000 1.817 14 c HN -0.467 7.783 8.230 0.033 0.000 0.543 15 I N 1.185 121.780 120.570 0.042 0.000 2.099 15 I HA -0.535 3.672 4.170 0.063 0.000 0.239 15 I C 1.947 178.075 176.117 0.018 0.000 1.066 15 I CA 3.640 64.967 61.300 0.045 0.000 1.324 15 I CB -0.978 37.053 38.000 0.053 0.000 1.037 15 I HN -0.630 7.559 8.210 0.042 0.046 0.401 16 K N -0.672 119.734 120.400 0.011 0.000 2.001 16 K HA -0.073 4.244 4.320 -0.005 0.000 0.208 16 K C -0.722 175.877 176.600 -0.003 0.000 1.048 16 K CA 4.533 60.821 56.287 0.001 0.000 0.932 16 K CB -2.684 29.817 32.500 0.002 0.000 0.715 16 K HN 0.239 8.499 8.250 0.016 0.000 0.437 17 P HA -0.214 4.202 4.420 -0.007 0.000 0.216 17 P C 1.431 178.727 177.300 -0.007 0.000 1.154 17 P CA 3.001 66.098 63.100 -0.005 0.000 0.865 17 P CB -0.526 31.172 31.700 -0.004 0.000 0.789 18 c N -3.417 115.182 118.600 -0.001 0.000 2.436 18 c HA -0.266 4.302 4.570 -0.003 0.000 0.277 18 c C 2.321 176.399 174.090 -0.019 0.000 1.241 18 c CA 3.668 59.996 56.329 -0.002 0.000 1.721 18 c CB -1.608 40.912 42.510 0.017 0.000 2.043 18 c HN -0.263 7.971 8.230 0.006 0.000 0.472 19 K N 0.806 121.189 120.400 -0.028 0.000 2.032 19 K HA -0.231 4.254 4.320 -0.062 -0.202 0.209 19 K C 2.154 178.735 176.600 -0.033 0.000 1.048 19 K CA 3.023 59.284 56.287 -0.043 0.000 0.927 19 K CB -0.210 32.263 32.500 -0.046 0.000 0.712 19 K HN -0.550 7.689 8.250 -0.018 0.000 0.441 20 D N -2.091 118.296 120.400 -0.022 0.000 2.144 20 D HA -0.145 4.483 4.640 -0.019 0.000 0.199 20 D C 1.161 177.450 176.300 -0.017 0.000 0.984 20 D CA 2.441 56.430 54.000 -0.018 0.000 0.834 20 D CB -0.013 40.779 40.800 -0.014 0.000 0.955 20 D HN -0.157 8.201 8.370 -0.019 0.000 0.465 21 A N -1.859 120.951 122.820 -0.016 0.000 1.855 21 A HA -0.082 4.230 4.320 -0.013 0.000 0.215 21 A C 0.608 178.182 177.584 -0.017 0.000 1.191 21 A CA 1.224 53.252 52.037 -0.015 0.000 0.613 21 A CB 1.256 20.248 19.000 -0.013 0.000 0.829 21 A HN -0.478 7.662 8.150 -0.016 0.000 0.442 22 G N -4.305 104.483 108.800 -0.021 0.000 2.812 22 G HA2 -0.103 3.839 3.960 -0.029 0.000 0.232 22 G HA3 -0.103 3.845 3.960 -0.019 0.000 0.232 22 G C -2.355 172.528 174.900 -0.028 0.000 2.283 22 G CA -0.145 44.940 45.100 -0.024 0.000 0.929 22 G HN -0.388 7.888 8.290 -0.023 0.000 0.471 23 M N -1.925 117.652 119.600 -0.039 0.000 2.664 23 M HA 0.289 4.826 4.480 -0.037 -0.079 0.279 23 M C -1.319 174.918 176.300 -0.104 0.000 1.275 23 M CA -0.856 54.418 55.300 -0.044 0.000 0.829 23 M CB 3.616 36.209 32.600 -0.012 0.000 1.727 23 M HN -0.556 7.710 8.290 -0.041 0.000 0.459 24 R N 0.278 120.687 120.500 -0.152 0.000 2.048 24 R HA 0.027 4.129 4.340 -0.396 0.000 0.224 24 R C 0.848 176.828 176.300 -0.534 0.000 1.163 24 R CA 2.623 58.476 56.100 -0.413 0.000 0.956 24 R CB 1.183 31.183 30.300 -0.500 0.000 0.849 24 R HN 0.219 8.444 8.270 -0.075 0.000 0.435 25 F N -4.189 115.767 119.950 0.012 0.000 2.594 25 F HA 0.190 4.724 4.527 0.011 0.000 0.335 25 F C -1.015 174.796 175.800 0.018 0.000 1.058 25 F CA -1.348 56.660 58.000 0.013 0.000 0.981 25 F CB 3.123 42.131 39.000 0.014 0.000 1.289 25 F HN -0.856 7.456 8.300 0.021 0.000 0.490 26 G N -0.320 108.613 108.800 0.220 0.000 3.164 26 G HA2 0.217 4.247 3.960 0.117 0.000 0.312 26 G HA3 0.217 4.296 3.960 0.094 -0.062 0.312 26 G C -2.211 172.760 174.900 0.118 0.000 1.530 26 G CA -0.325 44.854 45.100 0.131 0.000 1.079 26 G HN 0.292 8.754 8.290 0.287 0.000 0.527 27 K N 4.043 124.514 120.400 0.118 0.000 2.263 27 K HA 0.371 4.730 4.320 0.066 0.000 0.272 27 K C -1.629 175.038 176.600 0.112 0.000 1.033 27 K CA -1.551 54.788 56.287 0.086 0.000 0.884 27 K CB 2.315 34.848 32.500 0.056 0.000 1.107 27 K HN -0.264 8.067 8.250 0.136 0.000 0.460 28 c N 7.599 126.252 118.600 0.089 0.000 2.307 28 c HA 0.146 4.805 4.570 0.148 0.000 0.340 28 c C -0.265 173.886 174.090 0.103 0.000 1.275 28 c CA -0.128 56.264 56.329 0.106 0.000 1.811 28 c CB -0.417 42.132 42.510 0.065 0.000 2.372 28 c HN 0.706 8.974 8.230 0.065 0.000 0.531 29 M N 6.107 125.808 119.600 0.168 0.000 1.960 29 M HA 0.171 4.681 4.480 0.050 0.000 0.229 29 M C 0.379 176.728 176.300 0.081 0.000 1.234 29 M CA -2.091 53.272 55.300 0.104 0.000 0.952 29 M CB 0.581 33.243 32.600 0.102 0.000 1.294 29 M HN 0.215 8.683 8.290 0.296 0.000 0.514 30 N N 2.344 121.078 118.700 0.057 0.000 2.412 30 N HA -0.226 4.533 4.740 0.032 0.000 0.279 30 N C -0.099 175.436 175.510 0.042 0.000 1.287 30 N CA 1.706 54.779 53.050 0.040 0.000 0.948 30 N CB -0.920 37.584 38.487 0.028 0.000 1.255 30 N HN 0.204 8.615 8.380 0.051 0.000 0.485 31 R N -5.290 115.230 120.500 0.033 0.000 3.994 31 R HA -0.445 4.103 4.340 0.020 -0.196 0.403 31 R C -1.084 175.228 176.300 0.021 0.000 1.126 31 R CA 1.931 58.045 56.100 0.024 0.000 1.143 31 R CB -1.987 28.323 30.300 0.017 0.000 1.695 31 R HN 0.121 8.410 8.270 0.032 0.000 0.555 32 K N -2.137 118.283 120.400 0.034 0.000 2.535 32 K HA 0.429 4.871 4.320 -0.031 -0.141 0.250 32 K C -1.068 175.518 176.600 -0.023 0.000 0.948 32 K CA -0.989 55.293 56.287 -0.008 0.000 0.796 32 K CB 3.621 36.114 32.500 -0.012 0.000 1.216 32 K HN -0.665 7.455 8.250 0.062 0.167 0.432 33 c N 3.924 122.473 118.600 -0.085 0.000 2.662 33 c HA -0.086 4.498 4.570 0.023 0.000 0.420 33 c C -0.509 173.427 174.090 -0.256 0.000 1.314 33 c CA 0.717 57.002 56.329 -0.074 0.000 1.963 33 c CB -0.327 42.151 42.510 -0.054 0.000 2.686 33 c HN 0.176 8.362 8.230 -0.073 0.000 0.609 34 H N 2.700 121.783 119.070 0.022 0.000 2.970 34 H HA 0.257 4.826 4.556 0.021 0.000 0.315 34 H C -0.976 174.375 175.328 0.038 0.000 0.992 34 H CA -0.619 55.443 56.048 0.025 0.000 1.363 34 H CB 1.651 31.425 29.762 0.020 0.000 1.532 34 H HN -0.062 8.302 8.280 0.139 0.000 0.514 35 c N 4.953 123.611 118.600 0.098 0.000 2.534 35 c HA 0.343 5.130 4.570 0.106 -0.154 0.385 35 c C 0.290 174.448 174.090 0.113 0.000 1.264 35 c CA -0.560 55.824 56.329 0.092 0.000 2.342 35 c CB 0.899 43.436 42.510 0.046 0.000 2.564 35 c HN 0.237 8.494 8.230 0.045 0.000 0.603 36 T N 5.326 119.962 114.554 0.135 0.000 2.781 36 T HA 0.397 4.821 4.350 0.123 0.000 0.305 36 T C -2.269 172.487 174.700 0.093 0.000 1.001 36 T CA -1.475 60.714 62.100 0.149 0.000 0.950 36 T CB -0.281 68.754 68.868 0.278 0.000 0.955 36 T HN 0.239 8.565 8.240 0.143 0.000 0.471 37 P HA 0.013 4.444 4.420 0.019 0.000 0.271 37 P C -1.017 176.295 177.300 0.020 0.000 1.218 37 P CA -0.522 62.597 63.100 0.031 0.000 0.780 37 P CB 0.839 32.557 31.700 0.029 0.000 0.901 38 K N 0.000 120.397 120.400 -0.004 0.000 0.000 38 K HA 0.000 4.308 4.320 -0.019 0.000 0.000 38 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 38 K CB 0.000 32.475 32.500 -0.041 0.000 0.000 38 K HN 0.000 8.245 8.250 -0.008 0.000 0.000