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 3ofp_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.248 176.117 0.218 0.000 1.063 3 I CA 0.000 61.398 61.300 0.164 0.000 1.566 3 I CB 0.000 38.085 38.000 0.142 0.000 1.214 4 K N 4.165 124.638 120.400 0.121 0.000 5.074 4 K HA -0.083 4.237 4.320 -0.000 0.000 0.601 4 K C -1.307 175.327 176.600 0.057 0.000 1.794 4 K CA 0.852 57.191 56.287 0.087 0.000 1.326 4 K CB -1.400 31.150 32.500 0.082 0.000 1.856 4 K HN 0.408 nan 8.250 nan 0.000 0.271 5 V N 2.459 122.384 119.914 0.018 0.000 3.181 5 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 5 V C 0.853 176.948 176.094 0.002 0.000 1.214 5 V CA -0.924 61.363 62.300 -0.022 0.000 1.053 5 V CB 2.172 33.967 31.823 -0.046 0.000 1.069 5 V HN 0.917 nan 8.190 nan 0.000 0.441 6 R N -0.702 119.801 120.500 0.005 0.000 4.528 6 R HA 0.344 4.684 4.340 -0.000 0.000 0.121 6 R C -0.770 175.565 176.300 0.059 0.000 0.727 6 R CA -0.296 55.819 56.100 0.025 0.000 0.977 6 R CB 0.277 30.587 30.300 0.017 0.000 1.506 6 R HN 0.763 nan 8.270 nan 0.000 0.428 7 E N 2.255 122.502 120.200 0.078 0.000 5.191 7 E HA -0.213 4.137 4.350 -0.000 0.000 0.242 7 E C -0.816 175.865 176.600 0.135 0.000 1.756 7 E CA 0.236 56.751 56.400 0.191 0.000 1.170 7 E CB -0.501 29.391 29.700 0.320 0.000 0.962 7 E HN 0.240 nan 8.360 nan 0.000 0.326 8 N N 1.906 120.638 118.700 0.052 0.000 2.174 8 N HA 0.001 4.741 4.740 -0.000 0.000 0.255 8 N C 0.020 175.346 175.510 -0.306 0.000 1.279 8 N CA 1.169 54.172 53.050 -0.077 0.000 0.935 8 N CB 0.344 38.803 38.487 -0.047 0.000 1.013 8 N HN 0.495 nan 8.380 nan 0.000 0.427 9 E N -1.806 118.218 120.200 -0.294 0.000 4.365 9 E HA -0.205 4.145 4.350 -0.000 0.000 0.209 9 E C -2.484 173.727 176.600 -0.648 0.000 1.515 9 E CA 1.134 57.271 56.400 -0.439 0.000 2.510 9 E CB -1.432 28.002 29.700 -0.443 0.000 2.124 9 E HN 0.541 nan 8.360 nan 0.000 0.439 10 P HA 0.676 nan 4.420 nan 0.000 0.305 10 P C -1.277 175.690 177.300 -0.555 0.000 1.378 10 P CA -0.475 62.320 63.100 -0.509 0.000 0.926 10 P CB 0.747 32.319 31.700 -0.213 0.000 1.051 11 F N -1.457 118.486 119.950 -0.012 0.000 2.810 11 F HA 0.262 4.789 4.527 -0.000 0.000 0.334 11 F C -2.028 173.765 175.800 -0.013 0.000 1.106 11 F CA -1.612 56.381 58.000 -0.012 0.000 0.849 11 F CB -0.279 38.712 39.000 -0.014 0.000 2.282 11 F HN 0.227 nan 8.300 nan 0.000 0.423 12 D N 1.428 122.014 120.400 0.309 0.000 2.613 12 D HA 0.437 5.077 4.640 -0.000 0.000 0.312 12 D C -1.469 174.855 176.300 0.040 0.000 1.202 12 D CA -0.204 53.899 54.000 0.172 0.000 0.825 12 D CB 1.245 42.105 40.800 0.099 0.000 1.113 12 D HN 0.824 nan 8.370 nan 0.000 0.502 13 V N 1.851 121.720 119.914 -0.075 0.000 2.348 13 V HA 0.646 4.766 4.120 -0.000 0.000 0.270 13 V C 1.107 177.132 176.094 -0.115 0.000 1.037 13 V CA -0.025 62.185 62.300 -0.151 0.000 0.872 13 V CB 0.747 32.391 31.823 -0.297 0.000 1.002 13 V HN 0.431 nan 8.190 nan 0.000 0.464 14 A N 6.901 129.685 122.820 -0.060 0.000 2.066 14 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 14 A C 1.165 178.713 177.584 -0.060 0.000 1.157 14 A CA 0.741 52.754 52.037 -0.040 0.000 0.670 14 A CB -0.852 18.138 19.000 -0.017 0.000 0.804 14 A HN 2.012 nan 8.150 nan 0.000 0.453 15 L N -1.543 119.632 121.223 -0.080 0.000 4.532 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.559 15 L C 0.133 176.969 176.870 -0.057 0.000 0.909 15 L CA 0.955 55.748 54.840 -0.079 0.000 0.519 15 L CB -0.569 41.418 42.059 -0.120 0.000 0.614 15 L HN 0.179 nan 8.230 nan 0.000 1.108 16 R N 2.113 122.602 120.500 -0.018 0.000 2.662 16 R HA 0.301 4.641 4.340 -0.000 0.000 0.396 16 R C 1.337 177.677 176.300 0.067 0.000 1.096 16 R CA -0.058 56.057 56.100 0.024 0.000 1.081 16 R CB -0.136 30.180 30.300 0.026 0.000 1.382 16 R HN 0.763 nan 8.270 nan 0.000 0.580 17 R N -0.827 119.709 120.500 0.059 0.000 2.170 17 R HA -0.019 4.321 4.340 -0.000 0.000 0.242 17 R C 1.201 177.628 176.300 0.210 0.000 1.145 17 R CA 1.410 57.569 56.100 0.099 0.000 0.984 17 R CB -0.499 29.847 30.300 0.077 0.000 0.869 17 R HN 0.298 nan 8.270 nan 0.000 0.455 18 F N 0.607 120.549 119.950 -0.013 0.000 2.373 18 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 18 F C 1.686 177.481 175.800 -0.009 0.000 1.080 18 F CA 0.511 58.505 58.000 -0.010 0.000 1.417 18 F CB 0.212 39.206 39.000 -0.009 0.000 1.070 18 F HN -0.009 nan 8.300 nan 0.000 0.546 19 K N -0.010 120.475 120.400 0.142 0.000 2.128 19 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 19 K C 1.389 178.007 176.600 0.030 0.000 1.050 19 K CA 0.597 56.917 56.287 0.056 0.000 0.966 19 K CB -0.416 32.113 32.500 0.049 0.000 0.759 19 K HN 0.095 nan 8.250 nan 0.000 0.454 20 R N 0.983 121.510 120.500 0.046 0.000 2.386 20 R HA 0.075 4.415 4.340 -0.000 0.000 0.216 20 R C 1.353 177.667 176.300 0.023 0.000 1.119 20 R CA 0.231 56.348 56.100 0.029 0.000 1.158 20 R CB -0.741 29.578 30.300 0.033 0.000 1.057 20 R HN 0.107 nan 8.270 nan 0.000 0.489 21 S N -2.219 113.484 115.700 0.006 0.000 2.691 21 S HA 0.166 4.636 4.470 -0.000 0.000 0.258 21 S C 0.782 175.321 174.600 -0.101 0.000 1.078 21 S CA 0.082 58.260 58.200 -0.037 0.000 1.000 21 S CB 0.402 63.584 63.200 -0.032 0.000 0.942 21 S HN 0.400 nan 8.310 nan 0.000 0.521 22 C N 0.204 119.442 119.300 -0.104 0.000 3.614 22 C HA 0.449 4.909 4.460 -0.000 0.000 0.095 22 C C 1.382 176.330 174.990 -0.071 0.000 2.706 22 C CA -0.506 58.444 59.018 -0.114 0.000 1.175 22 C CB -0.588 27.040 27.740 -0.187 0.000 2.332 22 C HN 0.514 nan 8.230 nan 0.000 0.505 23 E N 1.218 121.377 120.200 -0.069 0.000 4.220 23 E HA 0.107 4.457 4.350 -0.000 0.000 0.565 23 E C 0.216 176.800 176.600 -0.027 0.000 0.551 23 E CA 1.150 57.523 56.400 -0.044 0.000 3.748 23 E CB -0.144 29.533 29.700 -0.038 0.000 1.795 23 E HN 0.465 nan 8.360 nan 0.000 0.339 24 K N -1.316 119.074 120.400 -0.017 0.000 1.279 24 K HA -0.321 3.999 4.320 -0.000 0.000 0.731 24 K C 0.569 177.161 176.600 -0.013 0.000 1.968 24 K CA 1.391 57.673 56.287 -0.008 0.000 1.135 24 K CB -1.433 31.066 32.500 -0.001 0.000 2.074 24 K HN 0.422 nan 8.250 nan 0.000 0.473 25 A N 0.247 123.061 122.820 -0.009 0.000 1.896 25 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 25 A C 2.352 179.927 177.584 -0.016 0.000 1.206 25 A CA 3.704 55.734 52.037 -0.011 0.000 0.647 25 A CB -1.814 17.182 19.000 -0.006 0.000 0.828 25 A HN 1.420 nan 8.150 nan 0.000 0.455 26 G N -0.579 108.212 108.800 -0.014 0.000 2.870 26 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.237 26 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.237 26 G C 1.329 176.213 174.900 -0.025 0.000 1.209 26 G CA 2.582 47.672 45.100 -0.017 0.000 0.769 26 G HN 0.958 nan 8.290 nan 0.000 0.704 27 V N 1.129 121.024 119.914 -0.031 0.000 3.444 27 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 27 V C 2.188 178.255 176.094 -0.046 0.000 1.188 27 V CA 1.077 63.353 62.300 -0.040 0.000 1.168 27 V CB -0.350 31.448 31.823 -0.041 0.000 0.810 27 V HN 0.417 nan 8.190 nan 0.000 0.500 28 L N 0.375 121.574 121.223 -0.040 0.000 2.276 28 L HA 0.221 4.561 4.340 -0.000 0.000 0.194 28 L C 2.649 179.489 176.870 -0.051 0.000 1.099 28 L CA 1.265 56.079 54.840 -0.043 0.000 0.800 28 L CB -0.520 41.521 42.059 -0.030 0.000 0.994 28 L HN 0.252 nan 8.230 nan 0.000 0.475 29 A N 0.310 123.106 122.820 -0.039 0.000 1.954 29 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 29 A C 1.879 179.420 177.584 -0.073 0.000 1.199 29 A CA 2.362 54.375 52.037 -0.040 0.000 0.657 29 A CB -0.820 18.169 19.000 -0.019 0.000 0.823 29 A HN 0.646 nan 8.150 nan 0.000 0.463 30 E N -0.662 119.488 120.200 -0.084 0.000 2.007 30 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 30 E C 2.083 178.559 176.600 -0.207 0.000 1.020 30 E CA 1.871 58.182 56.400 -0.148 0.000 0.845 30 E CB -0.487 29.146 29.700 -0.112 0.000 0.779 30 E HN 0.426 nan 8.360 nan 0.000 0.466 31 V N 1.049 120.873 119.914 -0.150 0.000 2.231 31 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 31 V C 2.171 178.187 176.094 -0.130 0.000 1.054 31 V CA 1.842 64.058 62.300 -0.141 0.000 1.015 31 V CB -0.854 30.913 31.823 -0.094 0.000 0.638 31 V HN 0.375 nan 8.190 nan 0.000 0.444 32 R N 0.295 120.739 120.500 -0.094 0.000 2.724 32 R HA -0.288 4.052 4.340 -0.000 0.000 0.397 32 R C 1.336 177.592 176.300 -0.074 0.000 0.893 32 R CA 2.630 58.686 56.100 -0.073 0.000 0.277 32 R CB -0.704 29.556 30.300 -0.066 0.000 0.596 32 R HN 0.575 nan 8.270 nan 0.000 0.234 33 R N 0.488 120.935 120.500 -0.090 0.000 2.902 33 R HA 0.313 4.653 4.340 -0.000 0.000 0.258 33 R C -0.604 175.633 176.300 -0.105 0.000 1.071 33 R CA -0.380 55.680 56.100 -0.067 0.000 1.024 33 R CB 1.111 31.396 30.300 -0.026 0.000 1.184 33 R HN 0.442 nan 8.270 nan 0.000 0.492 34 R N 1.368 121.841 120.500 -0.046 0.000 2.185 34 R HA -0.287 4.053 4.340 -0.000 0.000 0.233 34 R C 0.035 176.292 176.300 -0.071 0.000 1.342 34 R CA 1.265 57.360 56.100 -0.008 0.000 1.287 34 R CB -0.017 30.337 30.300 0.090 0.000 3.422 34 R HN 0.884 nan 8.270 nan 0.000 0.285 35 E N 2.440 122.652 120.200 0.021 0.000 4.406 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.568 35 E C 0.406 177.170 176.600 0.274 0.000 1.516 35 E CA 2.172 58.614 56.400 0.069 0.000 3.776 35 E CB 0.003 29.780 29.700 0.128 0.000 1.029 35 E HN 0.464 nan 8.360 nan 0.000 0.363 36 F N -4.813 115.173 119.950 0.060 0.000 1.850 36 F HA -0.033 4.494 4.527 -0.000 0.000 0.242 36 F C 0.325 176.226 175.800 0.168 0.000 1.282 36 F CA -0.100 57.944 58.000 0.073 0.000 1.185 36 F CB -0.026 38.992 39.000 0.031 0.000 2.115 36 F HN 0.497 nan 8.300 nan 0.000 0.102 37 Y N 0.718 121.153 120.300 0.225 0.000 3.296 37 Y HA -0.372 4.178 4.550 -0.000 0.000 0.436 37 Y C 0.827 176.760 175.900 0.055 0.000 1.303 37 Y CA 1.822 59.984 58.100 0.103 0.000 2.243 37 Y CB -0.511 37.990 38.460 0.069 0.000 0.885 37 Y HN 0.451 nan 8.280 nan 0.000 0.475 38 E N -1.121 119.211 120.200 0.221 0.000 2.108 38 E HA -0.012 4.338 4.350 -0.000 0.000 0.135 38 E C 0.753 177.339 176.600 -0.023 0.000 0.799 38 E CA 0.604 57.059 56.400 0.092 0.000 1.327 38 E CB -0.081 29.671 29.700 0.087 0.000 1.948 38 E HN 0.450 nan 8.360 nan 0.000 0.575 39 K N 1.976 122.317 120.400 -0.099 0.000 2.459 39 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 39 K C -1.212 175.118 176.600 -0.451 0.000 1.030 39 K CA 0.413 56.543 56.287 -0.261 0.000 1.026 39 K CB 0.150 32.465 32.500 -0.309 0.000 0.809 39 K HN 0.030 nan 8.250 nan 0.000 0.504 40 P HA 0.103 nan 4.420 nan 0.000 0.261 40 P C 0.374 177.654 177.300 -0.032 0.000 1.268 40 P CA 0.547 63.549 63.100 -0.164 0.000 0.833 40 P CB 0.701 32.529 31.700 0.214 0.000 1.231 41 T N -0.240 114.295 114.554 -0.031 0.000 2.976 41 T HA -0.068 4.282 4.350 -0.000 0.000 0.257 41 T C 1.979 176.667 174.700 -0.020 0.000 1.051 41 T CA 2.132 64.231 62.100 -0.001 0.000 1.141 41 T CB -0.850 68.029 68.868 0.019 0.000 0.881 41 T HN 0.288 nan 8.240 nan 0.000 0.461 42 T N 0.659 115.186 114.554 -0.046 0.000 2.777 42 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 42 T C 1.707 176.380 174.700 -0.044 0.000 1.040 42 T CA 1.320 63.393 62.100 -0.045 0.000 1.141 42 T CB -0.250 68.583 68.868 -0.058 0.000 0.868 42 T HN 0.226 nan 8.240 nan 0.000 0.444 43 E N 1.304 121.464 120.200 -0.068 0.000 1.983 43 E HA -0.096 4.254 4.350 -0.000 0.000 0.208 43 E C 2.332 178.923 176.600 -0.016 0.000 1.006 43 E CA 1.401 57.770 56.400 -0.051 0.000 0.872 43 E CB -0.297 29.359 29.700 -0.074 0.000 0.806 43 E HN 0.398 nan 8.360 nan 0.000 0.510 44 R N 0.581 121.082 120.500 0.003 0.000 2.341 44 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 44 R C 1.664 177.968 176.300 0.007 0.000 1.082 44 R CA 1.261 57.369 56.100 0.014 0.000 1.017 44 R CB -0.073 30.245 30.300 0.029 0.000 0.860 44 R HN 0.039 nan 8.270 nan 0.000 0.473 45 K N -0.722 119.679 120.400 0.000 0.000 2.379 45 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 45 K C 1.007 177.604 176.600 -0.004 0.000 1.031 45 K CA 0.142 56.429 56.287 -0.001 0.000 1.037 45 K CB 0.350 32.849 32.500 -0.001 0.000 0.824 45 K HN 0.029 nan 8.250 nan 0.000 0.516 46 R N -0.522 119.973 120.500 -0.008 0.000 2.290 46 R HA 0.161 4.501 4.340 -0.000 0.000 0.197 46 R C 1.680 177.977 176.300 -0.004 0.000 0.913 46 R CA 0.515 56.610 56.100 -0.009 0.000 1.040 46 R CB 0.371 30.663 30.300 -0.015 0.000 0.992 46 R HN 0.095 nan 8.270 nan 0.000 0.500 47 A N 1.737 124.556 122.820 -0.001 0.000 2.121 47 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 47 A C 2.140 179.725 177.584 0.002 0.000 1.154 47 A CA 1.285 53.324 52.037 0.003 0.000 0.679 47 A CB -0.264 18.740 19.000 0.008 0.000 0.795 47 A HN 0.244 nan 8.150 nan 0.000 0.458 48 K N 0.167 120.568 120.400 0.001 0.000 1.984 48 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 48 K C 2.069 178.669 176.600 0.000 0.000 1.046 48 K CA 1.326 57.614 56.287 0.001 0.000 0.934 48 K CB -0.488 32.012 32.500 0.001 0.000 0.717 48 K HN 0.249 nan 8.250 nan 0.000 0.438 49 A N 0.770 123.589 122.820 -0.001 0.000 2.084 49 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 49 A C 2.129 179.712 177.584 -0.001 0.000 1.161 49 A CA 2.029 54.065 52.037 -0.002 0.000 0.653 49 A CB -0.591 18.407 19.000 -0.003 0.000 0.802 49 A HN 0.440 nan 8.150 nan 0.000 0.457 50 S N -0.499 115.201 115.700 -0.000 0.000 2.309 50 S HA 0.194 4.664 4.470 -0.000 0.000 0.206 50 S C 1.656 176.256 174.600 0.001 0.000 1.028 50 S CA 0.613 58.814 58.200 0.001 0.000 0.972 50 S CB -0.417 62.784 63.200 0.002 0.000 0.961 50 S HN 0.794 nan 8.310 nan 0.000 0.449 51 A N 1.328 124.149 122.820 0.002 0.000 2.863 51 A HA 0.252 4.572 4.320 -0.000 0.000 0.246 51 A C 0.678 178.263 177.584 0.002 0.000 1.772 51 A CA 0.101 52.139 52.037 0.002 0.000 1.456 51 A CB -0.584 18.418 19.000 0.003 0.000 0.930 51 A HN 0.330 nan 8.150 nan 0.000 0.630 52 V N -0.799 119.115 119.914 0.001 0.000 3.319 52 V HA 0.239 4.359 4.120 -0.000 0.000 0.317 52 V C 0.533 176.627 176.094 0.001 0.000 1.411 52 V CA 0.261 62.561 62.300 0.001 0.000 1.112 52 V CB -0.445 31.378 31.823 0.000 0.000 1.031 52 V HN 0.577 nan 8.190 nan 0.000 0.448 53 K N 0.000 120.401 120.400 0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.001 0.000 0.838 53 K CB 0.000 32.501 32.500 0.001 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543