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 2w6h_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDALKTEF KANAMKTSGS TIKIVKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.901 176.094 -0.322 0.000 1.182 1 V CA 0.000 62.156 62.300 -0.240 0.000 1.235 1 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 2 A N 1.221 123.690 122.820 -0.586 0.000 2.269 2 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 2 A C 0.383 177.579 177.584 -0.647 0.000 1.112 2 A CA 0.007 51.571 52.037 -0.789 0.000 0.865 2 A CB 0.629 18.669 19.000 -1.601 0.000 1.227 2 A HN 1.596 nan 8.150 nan 0.000 0.498 3 Y N -1.034 119.039 120.300 -0.379 0.000 2.200 3 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 3 Y C 2.084 177.943 175.900 -0.069 0.000 1.137 3 Y CA 1.382 59.398 58.100 -0.140 0.000 1.163 3 Y CB -0.836 37.631 38.460 0.011 0.000 0.988 3 Y HN 0.752 nan 8.280 nan 0.000 0.518 4 W N 1.523 122.674 121.300 -0.249 0.000 2.358 4 W HA 0.025 4.685 4.660 -0.000 0.000 0.303 4 W C 0.713 177.218 176.519 -0.024 0.000 1.208 4 W CA 0.247 57.554 57.345 -0.064 0.000 1.274 4 W CB -0.956 28.440 29.460 -0.107 0.000 1.138 4 W HN -0.052 nan 8.180 nan 0.000 0.515 5 R N 1.532 121.855 120.500 -0.294 0.000 2.726 5 R HA -0.006 4.334 4.340 -0.000 0.000 0.272 5 R C 1.153 177.393 176.300 -0.100 0.000 1.097 5 R CA 0.606 56.604 56.100 -0.169 0.000 1.198 5 R CB 0.262 30.330 30.300 -0.388 0.000 1.114 5 R HN 0.098 nan 8.270 nan 0.000 0.550 6 Q N -0.562 119.209 119.800 -0.048 0.000 2.414 6 Q HA -0.278 4.061 4.340 -0.000 0.000 0.150 6 Q C 0.581 176.593 176.000 0.020 0.000 1.083 6 Q CA 2.123 57.912 55.803 -0.024 0.000 1.241 6 Q CB -1.633 27.077 28.738 -0.048 0.000 1.177 6 Q HN 0.790 nan 8.270 nan 0.000 0.985 7 A N -0.861 121.990 122.820 0.051 0.000 2.275 7 A HA 0.592 4.912 4.320 -0.000 0.000 0.212 7 A C 1.672 179.311 177.584 0.091 0.000 1.201 7 A CA 1.146 53.235 52.037 0.087 0.000 0.843 7 A CB -0.097 18.987 19.000 0.140 0.000 0.873 7 A HN 1.462 nan 8.150 nan 0.000 0.492 8 G N -1.582 107.270 108.800 0.086 0.000 2.232 8 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 8 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 8 G C 0.007 174.978 174.900 0.118 0.000 0.996 8 G CA 0.118 45.269 45.100 0.085 0.000 0.626 8 G HN 0.340 nan 8.290 nan 0.000 0.509 9 L N 2.195 123.524 121.223 0.175 0.000 2.436 9 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 9 L C 1.252 178.302 176.870 0.299 0.000 1.168 9 L CA 0.737 55.708 54.840 0.219 0.000 0.815 9 L CB 1.431 43.653 42.059 0.271 0.000 1.109 9 L HN 0.570 nan 8.230 nan 0.000 0.462 10 S N 0.747 116.579 115.700 0.220 0.000 2.766 10 S HA 0.329 4.799 4.470 -0.000 0.000 0.307 10 S C 0.694 175.379 174.600 0.142 0.000 1.121 10 S CA -0.431 57.916 58.200 0.245 0.000 0.980 10 S CB 0.462 63.746 63.200 0.141 0.000 1.159 10 S HN 0.512 nan 8.310 nan 0.000 0.546 11 Y N 0.441 120.754 120.300 0.022 0.000 2.286 11 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 11 Y C 1.918 177.737 175.900 -0.135 0.000 1.124 11 Y CA 1.180 59.150 58.100 -0.217 0.000 1.178 11 Y CB -0.300 38.115 38.460 -0.074 0.000 1.010 11 Y HN 0.565 nan 8.280 nan 0.000 0.536 12 I N 0.412 120.927 120.570 -0.092 0.000 2.264 12 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 12 I C 2.412 178.402 176.117 -0.212 0.000 1.111 12 I CA 1.521 62.739 61.300 -0.136 0.000 1.382 12 I CB -1.132 36.852 38.000 -0.026 0.000 1.060 12 I HN 0.208 nan 8.210 nan 0.000 0.418 13 R N 0.653 121.052 120.500 -0.168 0.000 2.115 13 R HA -0.224 4.116 4.340 -0.000 0.000 0.230 13 R C 2.354 178.507 176.300 -0.246 0.000 1.111 13 R CA 1.447 57.456 56.100 -0.151 0.000 0.976 13 R CB -1.108 29.152 30.300 -0.066 0.000 0.870 13 R HN 0.402 nan 8.270 nan 0.000 0.445 14 Y N -0.119 119.833 120.300 -0.579 0.000 2.163 14 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 14 Y C 2.476 177.996 175.900 -0.634 0.000 1.136 14 Y CA 2.046 59.691 58.100 -0.760 0.000 1.147 14 Y CB -0.761 36.878 38.460 -1.368 0.000 0.987 14 Y HN 0.165 nan 8.280 nan 0.000 0.509 15 S N -0.161 115.181 115.700 -0.596 0.000 2.383 15 S HA -0.306 4.164 4.470 -0.000 0.000 0.229 15 S C 2.076 176.481 174.600 -0.326 0.000 1.030 15 S CA 1.773 59.695 58.200 -0.463 0.000 1.002 15 S CB -0.489 62.464 63.200 -0.411 0.000 0.829 15 S HN 0.732 nan 8.310 nan 0.000 0.467 16 Q N -0.009 119.623 119.800 -0.279 0.000 2.014 16 Q HA -0.129 4.211 4.340 -0.000 0.000 0.207 16 Q C 2.087 177.964 176.000 -0.204 0.000 0.993 16 Q CA 2.052 57.739 55.803 -0.193 0.000 0.850 16 Q CB -0.224 28.421 28.738 -0.155 0.000 0.916 16 Q HN 0.507 nan 8.270 nan 0.000 0.417 17 I N 0.310 120.727 120.570 -0.255 0.000 2.163 17 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 17 I C 2.532 178.486 176.117 -0.272 0.000 1.085 17 I CA 1.019 62.173 61.300 -0.243 0.000 1.347 17 I CB -1.535 36.303 38.000 -0.270 0.000 1.044 17 I HN 0.444 nan 8.210 nan 0.000 0.408 18 C N 0.952 120.008 119.300 -0.406 0.000 2.413 18 C HA -0.129 4.330 4.460 -0.000 0.000 0.276 18 C C 3.181 178.048 174.990 -0.204 0.000 1.236 18 C CA 0.933 59.742 59.018 -0.350 0.000 1.735 18 C CB -1.343 26.115 27.740 -0.470 0.000 2.031 18 C HN 0.615 nan 8.230 nan 0.000 0.474 19 A N 0.315 123.025 122.820 -0.183 0.000 1.933 19 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 19 A C 2.243 179.770 177.584 -0.095 0.000 1.175 19 A CA 2.010 53.977 52.037 -0.117 0.000 0.628 19 A CB -0.588 18.350 19.000 -0.103 0.000 0.814 19 A HN 0.703 nan 8.150 nan 0.000 0.444 20 K N -0.232 120.106 120.400 -0.104 0.000 2.057 20 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 20 K C 2.173 178.732 176.600 -0.069 0.000 1.050 20 K CA 1.158 57.398 56.287 -0.077 0.000 0.935 20 K CB -0.355 32.098 32.500 -0.077 0.000 0.715 20 K HN 0.339 nan 8.250 nan 0.000 0.439 21 A N 1.002 123.770 122.820 -0.087 0.000 1.873 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 21 A C 2.247 179.797 177.584 -0.056 0.000 1.193 21 A CA 2.003 53.997 52.037 -0.071 0.000 0.629 21 A CB -0.939 18.009 19.000 -0.087 0.000 0.826 21 A HN 0.180 nan 8.150 nan 0.000 0.447 22 V N 0.182 120.059 119.914 -0.062 0.000 2.453 22 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 22 V C 2.641 178.713 176.094 -0.038 0.000 1.068 22 V CA 2.361 64.631 62.300 -0.049 0.000 1.070 22 V CB -0.965 30.826 31.823 -0.053 0.000 0.664 22 V HN 0.514 nan 8.190 nan 0.000 0.461 23 R N 0.073 120.552 120.500 -0.035 0.000 2.061 23 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 23 R C 2.086 178.380 176.300 -0.011 0.000 1.140 23 R CA 1.728 57.816 56.100 -0.019 0.000 0.940 23 R CB -0.625 29.663 30.300 -0.020 0.000 0.839 23 R HN 0.498 nan 8.270 nan 0.000 0.429 24 D N 0.601 120.990 120.400 -0.018 0.000 2.311 24 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 24 D C 0.970 177.266 176.300 -0.007 0.000 0.972 24 D CA 1.068 55.061 54.000 -0.012 0.000 0.887 24 D CB 0.006 40.795 40.800 -0.018 0.000 0.915 24 D HN 0.276 nan 8.370 nan 0.000 0.497 25 A N -0.034 122.779 122.820 -0.012 0.000 2.462 25 A HA 0.276 4.596 4.320 -0.000 0.000 0.261 25 A C 0.937 178.518 177.584 -0.005 0.000 1.323 25 A CA -0.246 51.785 52.037 -0.010 0.000 0.913 25 A CB -0.088 18.900 19.000 -0.020 0.000 1.028 25 A HN 0.064 nan 8.150 nan 0.000 0.511 26 L N -0.233 120.996 121.223 0.010 0.000 2.770 26 L HA 0.474 4.814 4.340 -0.000 0.000 0.229 26 L C 0.413 177.324 176.870 0.068 0.000 1.173 26 L CA -0.863 53.997 54.840 0.033 0.000 0.871 26 L CB 0.665 42.760 42.059 0.058 0.000 1.682 26 L HN 0.345 nan 8.230 nan 0.000 0.523 27 K N -1.068 119.418 120.400 0.143 0.000 2.482 27 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 27 K C -1.207 175.479 176.600 0.144 0.000 0.936 27 K CA -0.656 55.714 56.287 0.138 0.000 0.791 27 K CB 1.387 33.976 32.500 0.148 0.000 1.213 27 K HN 0.287 nan 8.250 nan 0.000 0.428 28 T N 2.662 117.253 114.554 0.061 0.000 2.695 28 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 28 T C 0.491 175.161 174.700 -0.051 0.000 0.993 28 T CA 1.014 63.120 62.100 0.011 0.000 1.248 28 T CB -0.450 68.415 68.868 -0.004 0.000 0.946 28 T HN 0.945 nan 8.240 nan 0.000 0.526 29 E N 1.559 121.674 120.200 -0.141 0.000 1.138 29 E HA -0.059 4.291 4.350 -0.000 0.000 0.200 29 E C -0.187 175.920 176.600 -0.822 0.000 0.797 29 E CA 0.091 56.228 56.400 -0.439 0.000 0.854 29 E CB -0.273 29.131 29.700 -0.494 0.000 4.724 29 E HN 0.599 nan 8.360 nan 0.000 0.561 30 F N -0.352 119.594 119.950 -0.007 0.000 2.975 30 F HA 0.312 4.839 4.527 -0.000 0.000 0.366 30 F C 1.447 177.241 175.800 -0.009 0.000 1.071 30 F CA -0.185 57.811 58.000 -0.007 0.000 1.102 30 F CB 0.479 39.474 39.000 -0.007 0.000 1.176 30 F HN -0.186 nan 8.300 nan 0.000 0.545 31 K N 1.828 122.303 120.400 0.125 0.000 2.365 31 K HA 0.168 4.488 4.320 -0.000 0.000 0.199 31 K C 1.911 178.532 176.600 0.036 0.000 1.045 31 K CA 1.198 57.529 56.287 0.072 0.000 0.962 31 K CB -0.231 32.297 32.500 0.048 0.000 0.759 31 K HN 0.159 nan 8.250 nan 0.000 0.469 32 A N 1.282 124.112 122.820 0.016 0.000 1.858 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 32 A C 1.748 179.339 177.584 0.013 0.000 1.190 32 A CA 1.750 53.788 52.037 0.001 0.000 0.617 32 A CB -0.747 18.239 19.000 -0.023 0.000 0.827 32 A HN 0.439 nan 8.150 nan 0.000 0.443 33 N N 0.750 119.467 118.700 0.028 0.000 2.258 33 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 33 N C 1.782 177.306 175.510 0.024 0.000 1.012 33 N CA 1.371 54.440 53.050 0.031 0.000 0.870 33 N CB -0.568 37.951 38.487 0.053 0.000 0.977 33 N HN 0.519 nan 8.380 nan 0.000 0.434 34 A N 1.479 124.315 122.820 0.027 0.000 1.958 34 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 34 A C 2.315 179.902 177.584 0.006 0.000 1.178 34 A CA 1.648 53.695 52.037 0.016 0.000 0.642 34 A CB -0.508 18.501 19.000 0.016 0.000 0.816 34 A HN 0.257 nan 8.150 nan 0.000 0.453 35 M N -0.722 118.881 119.600 0.005 0.000 2.156 35 M HA -0.073 4.406 4.480 -0.000 0.000 0.264 35 M C 1.291 177.591 176.300 -0.000 0.000 1.067 35 M CA 1.344 56.644 55.300 0.000 0.000 1.131 35 M CB -0.352 32.248 32.600 -0.001 0.000 1.368 35 M HN 0.189 nan 8.290 nan 0.000 0.416 36 K N 1.184 121.585 120.400 0.003 0.000 2.699 36 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 36 K C -0.361 176.240 176.600 0.002 0.000 1.008 36 K CA 0.366 56.655 56.287 0.002 0.000 1.100 36 K CB -0.722 31.780 32.500 0.005 0.000 0.878 36 K HN 0.378 nan 8.250 nan 0.000 0.496 37 T N -1.666 112.888 114.554 0.000 0.000 2.658 37 T HA 0.029 4.379 4.350 -0.000 0.000 0.306 37 T C -0.741 173.955 174.700 -0.007 0.000 1.544 37 T CA -0.470 61.628 62.100 -0.003 0.000 0.991 37 T CB 1.203 70.071 68.868 -0.001 0.000 1.774 37 T HN 0.128 nan 8.240 nan 0.000 0.479 38 S N -1.020 114.673 115.700 -0.012 0.000 3.550 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.372 38 S C 0.688 175.280 174.600 -0.015 0.000 0.966 38 S CA 0.457 58.646 58.200 -0.017 0.000 1.229 38 S CB -2.252 60.936 63.200 -0.020 0.000 0.917 38 S HN 1.613 nan 8.310 nan 0.000 0.496 39 G N 0.810 109.603 108.800 -0.012 0.000 2.516 39 G HA2 0.591 4.551 3.960 -0.000 0.000 0.276 39 G HA3 0.591 4.551 3.960 -0.000 0.000 0.276 39 G C 0.571 175.464 174.900 -0.012 0.000 1.390 39 G CA -0.046 45.048 45.100 -0.010 0.000 1.050 39 G HN 1.863 nan 8.290 nan 0.000 0.519 40 S N -3.443 112.251 115.700 -0.009 0.000 2.849 40 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 40 S C 1.299 175.895 174.600 -0.007 0.000 0.809 40 S CA 0.815 59.009 58.200 -0.010 0.000 1.324 40 S CB -0.377 62.817 63.200 -0.010 0.000 1.275 40 S HN 0.518 nan 8.310 nan 0.000 0.585 41 T N 2.569 117.119 114.554 -0.006 0.000 2.635 41 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 41 T C 1.123 175.821 174.700 -0.004 0.000 1.040 41 T CA 0.862 62.959 62.100 -0.004 0.000 1.156 41 T CB -0.624 68.241 68.868 -0.004 0.000 0.863 41 T HN 0.476 nan 8.240 nan 0.000 0.430 42 I N 2.650 123.218 120.570 -0.003 0.000 3.156 42 I HA -0.049 4.121 4.170 -0.000 0.000 0.327 42 I C 0.385 176.501 176.117 -0.002 0.000 1.194 42 I CA 0.825 62.124 61.300 -0.002 0.000 1.473 42 I CB 0.005 38.004 38.000 -0.003 0.000 1.294 42 I HN 0.305 nan 8.210 nan 0.000 0.548 43 K N 7.021 127.421 120.400 -0.001 0.000 2.427 43 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 43 K C -0.862 175.739 176.600 0.000 0.000 0.931 43 K CA -0.657 55.630 56.287 -0.000 0.000 0.793 43 K CB 1.229 33.728 32.500 -0.000 0.000 1.211 43 K HN 0.304 nan 8.250 nan 0.000 0.426 44 I N 4.083 124.654 120.570 0.001 0.000 2.575 44 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 44 I C -0.263 175.855 176.117 0.002 0.000 1.085 44 I CA -0.639 60.662 61.300 0.002 0.000 1.403 44 I CB 1.182 39.184 38.000 0.003 0.000 1.409 44 I HN 0.353 nan 8.210 nan 0.000 0.557 45 V N 6.499 126.415 119.914 0.003 0.000 2.383 45 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 45 V C 0.004 176.100 176.094 0.003 0.000 1.001 45 V CA -0.894 61.407 62.300 0.003 0.000 0.828 45 V CB 0.539 32.364 31.823 0.002 0.000 1.069 45 V HN 0.758 nan 8.190 nan 0.000 0.451 46 K N 3.037 123.439 120.400 0.004 0.000 2.263 46 K HA 0.871 5.191 4.320 -0.000 0.000 0.272 46 K C -0.954 175.648 176.600 0.004 0.000 1.033 46 K CA -0.527 55.762 56.287 0.004 0.000 0.884 46 K CB 2.121 34.624 32.500 0.005 0.000 1.107 46 K HN 0.249 nan 8.250 nan 0.000 0.460 47 V N 0.000 119.916 119.914 0.004 0.000 0.000 47 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 47 V CA 0.000 62.302 62.300 0.004 0.000 0.000 47 V CB 0.000 31.825 31.823 0.003 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000