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 3i1z_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 0.000 175.960 176.117 -0.262 0.000 1.063 3 I CA 0.000 61.091 61.300 -0.348 0.000 1.566 3 I CB 0.000 37.856 38.000 -0.241 0.000 1.214 4 K N 3.475 123.709 120.400 -0.276 0.000 2.203 4 K HA 0.731 5.051 4.320 0.000 0.000 0.251 4 K C -0.449 176.060 176.600 -0.151 0.000 0.944 4 K CA -0.635 55.554 56.287 -0.164 0.000 0.829 4 K CB 2.272 34.700 32.500 -0.119 0.000 1.125 4 K HN 0.092 nan 8.250 nan 0.000 0.430 5 V N -1.357 118.507 119.914 -0.085 0.000 2.876 5 V HA 0.695 4.816 4.120 0.000 0.000 0.312 5 V C -1.041 175.011 176.094 -0.070 0.000 1.085 5 V CA -1.093 61.172 62.300 -0.058 0.000 0.945 5 V CB 1.928 33.737 31.823 -0.023 0.000 1.017 5 V HN 0.809 nan 8.190 nan 0.000 0.428 6 R N 1.997 122.442 120.500 -0.092 0.000 2.680 6 R HA 0.410 4.750 4.340 0.000 0.000 0.278 6 R C -1.146 175.036 176.300 -0.197 0.000 1.582 6 R CA -0.562 55.472 56.100 -0.109 0.000 1.177 6 R CB 1.678 31.940 30.300 -0.063 0.000 1.232 6 R HN 0.777 nan 8.270 nan 0.000 0.528 7 E N 2.031 121.991 120.200 -0.400 0.000 2.316 7 E HA 0.118 4.468 4.350 0.000 0.000 0.275 7 E C 0.112 176.427 176.600 -0.475 0.000 1.029 7 E CA 0.000 55.947 56.400 -0.754 0.000 0.871 7 E CB 1.373 29.894 29.700 -1.966 0.000 1.022 7 E HN 0.451 nan 8.360 nan 0.000 0.418 8 N N 1.764 120.330 118.700 -0.223 0.000 2.179 8 N HA -0.104 4.636 4.740 0.000 0.000 0.247 8 N C 1.377 177.023 175.510 0.228 0.000 1.293 8 N CA 0.255 53.315 53.050 0.016 0.000 0.943 8 N CB 0.225 38.721 38.487 0.013 0.000 1.064 8 N HN 0.525 nan 8.380 nan 0.000 0.416 9 E N 0.541 120.853 120.200 0.188 0.000 2.140 9 E HA 0.075 4.425 4.350 0.000 0.000 0.191 9 E C -1.695 175.050 176.600 0.243 0.000 0.973 9 E CA 0.208 56.727 56.400 0.198 0.000 0.829 9 E CB -0.974 28.786 29.700 0.100 0.000 0.781 9 E HN 0.348 nan 8.360 nan 0.000 0.466 10 P HA 0.261 nan 4.420 nan 0.000 0.284 10 P C -0.971 176.554 177.300 0.375 0.000 1.432 10 P CA -0.225 62.998 63.100 0.205 0.000 0.929 10 P CB -0.251 31.521 31.700 0.121 0.000 1.158 11 F N -0.313 119.642 119.950 0.007 0.000 3.457 11 F HA 0.419 4.946 4.527 0.000 0.000 0.325 11 F C -1.340 174.465 175.800 0.008 0.000 1.011 11 F CA -0.786 57.219 58.000 0.008 0.000 0.819 11 F CB 0.480 39.487 39.000 0.011 0.000 1.712 11 F HN 0.034 nan 8.300 nan 0.000 0.438 12 D N 0.178 120.423 120.400 -0.259 0.000 3.042 12 D HA 0.084 4.724 4.640 0.000 0.000 0.512 12 D C -1.319 174.972 176.300 -0.016 0.000 0.886 12 D CA 0.519 54.295 54.000 -0.373 0.000 1.043 12 D CB 1.301 41.954 40.800 -0.245 0.000 1.677 12 D HN 0.490 nan 8.370 nan 0.000 0.301 13 V N 0.736 120.760 119.914 0.182 0.000 2.628 13 V HA 0.752 4.872 4.120 0.000 0.000 0.306 13 V C 1.314 177.544 176.094 0.227 0.000 1.045 13 V CA 0.367 62.764 62.300 0.162 0.000 0.905 13 V CB 1.686 33.571 31.823 0.103 0.000 0.997 13 V HN 0.072 nan 8.190 nan 0.000 0.436 14 A N 5.276 128.186 122.820 0.150 0.000 1.859 14 A HA -0.074 4.246 4.320 0.000 0.000 0.218 14 A C 1.267 178.901 177.584 0.083 0.000 1.209 14 A CA 2.135 54.242 52.037 0.117 0.000 0.639 14 A CB -1.029 18.020 19.000 0.081 0.000 0.835 14 A HN 1.607 nan 8.150 nan 0.000 0.450 15 L N -2.181 119.084 121.223 0.070 0.000 3.601 15 L HA -0.186 4.154 4.340 0.000 0.000 0.469 15 L C 0.482 177.379 176.870 0.046 0.000 1.294 15 L CA 0.577 55.446 54.840 0.049 0.000 0.829 15 L CB -1.446 40.640 42.059 0.045 0.000 1.628 15 L HN 0.613 nan 8.230 nan 0.000 0.868 16 R N 0.512 121.048 120.500 0.060 0.000 3.057 16 R HA 0.297 4.637 4.340 0.000 0.000 0.291 16 R C 1.112 177.469 176.300 0.094 0.000 1.394 16 R CA -0.603 55.554 56.100 0.095 0.000 1.630 16 R CB 0.312 30.667 30.300 0.092 0.000 1.268 16 R HN 0.264 nan 8.270 nan 0.000 0.621 17 R N 0.531 121.063 120.500 0.053 0.000 2.343 17 R HA -0.035 4.305 4.340 0.000 0.000 0.202 17 R C 0.753 177.081 176.300 0.047 0.000 1.023 17 R CA 0.546 56.662 56.100 0.026 0.000 1.084 17 R CB -0.000 30.285 30.300 -0.024 0.000 0.956 17 R HN 0.458 nan 8.270 nan 0.000 0.478 18 F N 0.872 120.818 119.950 -0.007 0.000 2.325 18 F HA -0.109 4.418 4.527 0.000 0.000 0.299 18 F C 1.865 177.662 175.800 -0.006 0.000 1.090 18 F CA 0.829 58.824 58.000 -0.009 0.000 1.392 18 F CB 0.416 39.408 39.000 -0.013 0.000 1.053 18 F HN -0.121 nan 8.300 nan 0.000 0.521 19 K N 0.025 120.557 120.400 0.219 0.000 2.262 19 K HA 0.075 4.395 4.320 0.000 0.000 0.200 19 K C 1.263 177.915 176.600 0.088 0.000 1.049 19 K CA 0.414 56.775 56.287 0.124 0.000 0.979 19 K CB -0.228 32.318 32.500 0.076 0.000 0.773 19 K HN 0.139 nan 8.250 nan 0.000 0.474 20 R N 0.881 121.426 120.500 0.074 0.000 2.386 20 R HA 0.043 4.383 4.340 0.000 0.000 0.216 20 R C 1.383 177.706 176.300 0.039 0.000 1.119 20 R CA 0.258 56.384 56.100 0.044 0.000 1.158 20 R CB -0.446 29.870 30.300 0.027 0.000 1.057 20 R HN 0.093 nan 8.270 nan 0.000 0.489 21 S N -2.290 113.451 115.700 0.068 0.000 2.769 21 S HA 0.095 4.565 4.470 0.000 0.000 0.258 21 S C 1.093 175.738 174.600 0.074 0.000 1.080 21 S CA 0.094 58.332 58.200 0.063 0.000 0.943 21 S CB 0.425 63.670 63.200 0.074 0.000 0.893 21 S HN 0.389 nan 8.310 nan 0.000 0.490 22 C N 0.269 119.622 119.300 0.088 0.000 3.217 22 C HA 0.458 4.918 4.460 0.000 0.000 0.220 22 C C 1.291 176.307 174.990 0.044 0.000 2.519 22 C CA -0.389 58.669 59.018 0.067 0.000 1.255 22 C CB -0.570 27.221 27.740 0.085 0.000 1.291 22 C HN 0.539 nan 8.230 nan 0.000 0.714 23 E N 1.301 121.524 120.200 0.039 0.000 4.556 23 E HA 0.088 4.438 4.350 0.000 0.000 0.530 23 E C 0.413 177.029 176.600 0.026 0.000 1.427 23 E CA 0.251 56.665 56.400 0.024 0.000 3.438 23 E CB 0.002 29.707 29.700 0.009 0.000 1.625 23 E HN 0.401 nan 8.360 nan 0.000 0.559 24 K N -1.045 119.368 120.400 0.021 0.000 1.779 24 K HA -0.346 3.974 4.320 0.000 0.000 0.128 24 K C 0.881 177.495 176.600 0.024 0.000 1.288 24 K CA 1.227 57.527 56.287 0.022 0.000 0.398 24 K CB -1.334 31.180 32.500 0.025 0.000 0.609 24 K HN 0.510 nan 8.250 nan 0.000 0.874 25 A N 0.857 123.692 122.820 0.026 0.000 2.263 25 A HA 0.115 4.435 4.320 0.000 0.000 0.205 25 A C 1.651 179.252 177.584 0.029 0.000 1.226 25 A CA 1.851 53.904 52.037 0.027 0.000 0.810 25 A CB -0.674 18.341 19.000 0.026 0.000 0.784 25 A HN 0.672 nan 8.150 nan 0.000 0.486 26 G N -1.066 107.750 108.800 0.028 0.000 2.417 26 G HA2 0.069 4.030 3.960 0.000 0.000 0.212 26 G HA3 0.069 4.030 3.960 0.000 0.000 0.212 26 G C 1.125 176.041 174.900 0.027 0.000 1.187 26 G CA 1.297 46.412 45.100 0.025 0.000 0.804 26 G HN 0.365 nan 8.290 nan 0.000 0.534 27 V N 0.324 120.255 119.914 0.027 0.000 3.645 27 V HA 0.302 4.422 4.120 0.000 0.000 0.275 27 V C 2.326 178.442 176.094 0.037 0.000 1.356 27 V CA 0.130 62.448 62.300 0.030 0.000 1.051 27 V CB 0.396 32.232 31.823 0.022 0.000 0.828 27 V HN 0.225 nan 8.190 nan 0.000 0.441 28 L N 0.567 121.809 121.223 0.033 0.000 2.202 28 L HA 0.199 4.539 4.340 0.000 0.000 0.205 28 L C 2.433 179.325 176.870 0.037 0.000 1.083 28 L CA 1.239 56.098 54.840 0.032 0.000 0.790 28 L CB -0.441 41.632 42.059 0.024 0.000 0.942 28 L HN 0.331 nan 8.230 nan 0.000 0.452 29 A N -0.509 122.335 122.820 0.040 0.000 2.252 29 A HA -0.124 4.196 4.320 0.000 0.000 0.207 29 A C 2.030 179.655 177.584 0.068 0.000 1.194 29 A CA 0.917 52.981 52.037 0.045 0.000 0.809 29 A CB -0.351 18.673 19.000 0.039 0.000 0.814 29 A HN 0.506 nan 8.150 nan 0.000 0.482 30 E N -0.722 119.527 120.200 0.082 0.000 2.256 30 E HA 0.085 4.435 4.350 0.000 0.000 0.198 30 E C -0.528 176.161 176.600 0.148 0.000 0.908 30 E CA 0.416 56.901 56.400 0.141 0.000 0.915 30 E CB 0.533 30.306 29.700 0.122 0.000 0.890 30 E HN 0.186 nan 8.360 nan 0.000 0.484 31 V N 2.778 122.747 119.914 0.091 0.000 2.218 31 V HA 0.366 4.486 4.120 0.000 0.000 0.261 31 V C 0.392 176.508 176.094 0.037 0.000 1.142 31 V CA -0.061 62.281 62.300 0.070 0.000 0.965 31 V CB 0.415 32.273 31.823 0.059 0.000 1.190 31 V HN 0.213 nan 8.190 nan 0.000 0.478 32 R N 2.665 123.176 120.500 0.019 0.000 2.471 32 R HA 0.332 4.672 4.340 0.000 0.000 0.367 32 R C 0.251 176.538 176.300 -0.023 0.000 0.799 32 R CA -0.097 56.005 56.100 0.003 0.000 1.055 32 R CB 0.536 30.842 30.300 0.009 0.000 1.704 32 R HN 0.631 nan 8.270 nan 0.000 0.531 33 R N -0.159 120.313 120.500 -0.045 0.000 3.519 33 R HA 0.326 4.666 4.340 0.000 0.000 0.259 33 R C -0.918 175.317 176.300 -0.110 0.000 0.988 33 R CA -0.810 55.240 56.100 -0.083 0.000 0.836 33 R CB 0.957 31.187 30.300 -0.116 0.000 1.632 33 R HN 0.042 nan 8.270 nan 0.000 0.406 34 R N 1.408 121.817 120.500 -0.151 0.000 2.715 34 R HA -0.092 4.248 4.340 0.000 0.000 0.266 34 R C -0.268 175.960 176.300 -0.120 0.000 0.981 34 R CA 0.725 56.741 56.100 -0.139 0.000 1.105 34 R CB 0.105 30.296 30.300 -0.180 0.000 0.953 34 R HN 0.374 nan 8.270 nan 0.000 0.432 35 E N 2.811 123.013 120.200 0.004 0.000 1.892 35 E HA -0.036 4.314 4.350 0.000 0.000 0.271 35 E C 0.536 177.283 176.600 0.244 0.000 1.146 35 E CA -0.048 56.440 56.400 0.147 0.000 1.096 35 E CB -0.085 29.769 29.700 0.256 0.000 1.155 35 E HN 0.418 nan 8.360 nan 0.000 0.458 36 F N 1.528 121.546 119.950 0.114 0.000 2.186 36 F HA -0.482 4.045 4.527 0.000 0.000 0.272 36 F C 1.452 177.370 175.800 0.196 0.000 1.109 36 F CA 2.575 60.638 58.000 0.105 0.000 1.419 36 F CB -0.855 38.175 39.000 0.051 0.000 0.880 36 F HN 0.546 nan 8.300 nan 0.000 0.504 37 Y N -2.545 117.889 120.300 0.223 0.000 2.852 37 Y HA -0.416 4.134 4.550 0.000 0.000 0.469 37 Y C 1.528 177.486 175.900 0.095 0.000 1.171 37 Y CA 1.632 59.801 58.100 0.116 0.000 2.627 37 Y CB -1.457 37.047 38.460 0.074 0.000 1.196 37 Y HN 0.059 nan 8.280 nan 0.000 0.624 38 E N 1.211 121.598 120.200 0.312 0.000 2.311 38 E HA 0.172 4.522 4.350 0.000 0.000 0.198 38 E C 0.949 177.639 176.600 0.150 0.000 1.115 38 E CA 0.342 56.846 56.400 0.173 0.000 1.140 38 E CB 0.209 29.999 29.700 0.150 0.000 1.204 38 E HN 0.323 nan 8.360 nan 0.000 0.446 39 K N 0.270 120.793 120.400 0.205 0.000 2.029 39 K HA 0.061 4.381 4.320 0.000 0.000 0.205 39 K C -0.971 175.693 176.600 0.106 0.000 1.042 39 K CA 0.702 57.126 56.287 0.229 0.000 0.949 39 K CB -0.451 32.370 32.500 0.535 0.000 0.740 39 K HN 0.113 nan 8.250 nan 0.000 0.442 40 P HA -0.193 nan 4.420 nan 0.000 0.222 40 P C 0.720 177.993 177.300 -0.045 0.000 1.142 40 P CA 1.478 64.510 63.100 -0.112 0.000 0.788 40 P CB -0.386 31.207 31.700 -0.179 0.000 0.767 41 T N -3.519 111.034 114.554 -0.003 0.000 3.025 41 T HA -0.099 4.251 4.350 0.000 0.000 0.270 41 T C 1.612 176.317 174.700 0.009 0.000 1.126 41 T CA 1.840 63.943 62.100 0.005 0.000 1.105 41 T CB -1.184 67.697 68.868 0.023 0.000 0.884 41 T HN 0.307 nan 8.240 nan 0.000 0.522 42 T N -2.249 112.315 114.554 0.017 0.000 2.964 42 T HA 0.295 4.645 4.350 0.000 0.000 0.249 42 T C 1.535 176.240 174.700 0.009 0.000 1.000 42 T CA -0.169 61.943 62.100 0.019 0.000 0.992 42 T CB 0.201 69.091 68.868 0.037 0.000 1.087 42 T HN 0.392 nan 8.240 nan 0.000 0.489 43 E N 1.322 121.519 120.200 -0.005 0.000 2.022 43 E HA 0.113 4.463 4.350 0.000 0.000 0.193 43 E C 1.905 178.474 176.600 -0.051 0.000 0.969 43 E CA 0.468 56.851 56.400 -0.028 0.000 0.834 43 E CB 0.020 29.676 29.700 -0.073 0.000 0.798 43 E HN 0.173 nan 8.360 nan 0.000 0.467 44 R N 1.201 121.648 120.500 -0.088 0.000 2.395 44 R HA -0.068 4.272 4.340 0.000 0.000 0.203 44 R C 1.605 177.876 176.300 -0.048 0.000 1.076 44 R CA 0.633 56.686 56.100 -0.078 0.000 1.059 44 R CB -0.183 30.055 30.300 -0.105 0.000 0.860 44 R HN -0.007 nan 8.270 nan 0.000 0.476 45 K N 0.197 120.577 120.400 -0.034 0.000 2.108 45 K HA 0.065 4.385 4.320 0.000 0.000 0.204 45 K C 1.733 178.325 176.600 -0.015 0.000 1.036 45 K CA 0.817 57.092 56.287 -0.020 0.000 0.965 45 K CB 0.118 32.611 32.500 -0.011 0.000 0.804 45 K HN -0.078 nan 8.250 nan 0.000 0.454 46 R N -0.146 120.348 120.500 -0.011 0.000 2.339 46 R HA 0.136 4.476 4.340 0.000 0.000 0.199 46 R C 1.207 177.500 176.300 -0.010 0.000 1.018 46 R CA 0.792 56.888 56.100 -0.007 0.000 1.036 46 R CB -0.068 30.231 30.300 -0.000 0.000 0.899 46 R HN 0.267 nan 8.270 nan 0.000 0.473 47 A N -0.317 122.492 122.820 -0.018 0.000 2.235 47 A HA -0.033 4.287 4.320 0.000 0.000 0.208 47 A C 1.756 179.329 177.584 -0.018 0.000 1.172 47 A CA 0.876 52.900 52.037 -0.021 0.000 0.786 47 A CB 0.052 19.032 19.000 -0.034 0.000 0.804 47 A HN 0.170 nan 8.150 nan 0.000 0.479 48 K N -1.509 118.881 120.400 -0.016 0.000 2.436 48 K HA 0.435 4.755 4.320 0.000 0.000 0.198 48 K C 1.800 178.394 176.600 -0.010 0.000 1.174 48 K CA 0.799 57.078 56.287 -0.013 0.000 0.951 48 K CB -0.010 32.481 32.500 -0.015 0.000 1.040 48 K HN 0.184 nan 8.250 nan 0.000 0.536 49 A N 0.205 123.020 122.820 -0.008 0.000 1.933 49 A HA -0.123 4.197 4.320 0.000 0.000 0.218 49 A C 1.901 179.483 177.584 -0.004 0.000 1.175 49 A CA 2.225 54.259 52.037 -0.005 0.000 0.628 49 A CB -0.527 18.471 19.000 -0.003 0.000 0.814 49 A HN 0.263 nan 8.150 nan 0.000 0.444 50 S N -0.416 115.281 115.700 -0.005 0.000 2.425 50 S HA 0.275 4.745 4.470 0.000 0.000 0.225 50 S C 1.326 175.923 174.600 -0.005 0.000 1.024 50 S CA 0.425 58.623 58.200 -0.004 0.000 0.951 50 S CB -0.097 63.101 63.200 -0.003 0.000 0.796 50 S HN 0.714 nan 8.310 nan 0.000 0.498 51 A N 1.555 124.371 122.820 -0.007 0.000 3.091 51 A HA 0.592 4.912 4.320 0.000 0.000 0.264 51 A C 0.576 178.156 177.584 -0.007 0.000 1.673 51 A CA -0.235 51.797 52.037 -0.007 0.000 1.362 51 A CB -0.328 18.666 19.000 -0.010 0.000 1.137 51 A HN 0.250 nan 8.150 nan 0.000 0.617 52 V N 0.546 120.457 119.914 -0.005 0.000 4.771 52 V HA 0.414 4.534 4.120 0.000 0.000 0.148 52 V C -0.275 175.816 176.094 -0.004 0.000 1.138 52 V CA 0.578 62.876 62.300 -0.005 0.000 1.282 52 V CB 0.484 32.304 31.823 -0.004 0.000 1.742 52 V HN 0.424 nan 8.190 nan 0.000 0.563 53 K N 0.000 120.398 120.400 -0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543