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 3i1q_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 0.000 176.022 176.117 -0.158 0.000 1.063 3 I CA 0.000 61.132 61.300 -0.281 0.000 1.566 3 I CB 0.000 37.875 38.000 -0.209 0.000 1.214 4 K N 2.982 123.295 120.400 -0.145 0.000 2.422 4 K HA 0.784 5.104 4.320 0.000 0.000 0.251 4 K C -0.704 175.907 176.600 0.019 0.000 0.933 4 K CA -0.647 55.612 56.287 -0.047 0.000 0.798 4 K CB 2.832 35.306 32.500 -0.044 0.000 1.238 4 K HN -0.045 nan 8.250 nan 0.000 0.428 5 V N -0.797 119.136 119.914 0.031 0.000 2.841 5 V HA 0.692 4.812 4.120 0.000 0.000 0.310 5 V C -1.020 175.063 176.094 -0.018 0.000 1.090 5 V CA -1.075 61.245 62.300 0.034 0.000 0.930 5 V CB 1.872 33.730 31.823 0.058 0.000 1.014 5 V HN 0.827 nan 8.190 nan 0.000 0.425 6 R N 1.958 122.426 120.500 -0.053 0.000 2.625 6 R HA 0.456 4.796 4.340 0.000 0.000 0.286 6 R C -1.014 175.191 176.300 -0.158 0.000 1.406 6 R CA -0.588 55.467 56.100 -0.075 0.000 1.052 6 R CB 1.799 32.078 30.300 -0.035 0.000 1.203 6 R HN 0.770 nan 8.270 nan 0.000 0.502 7 E N 1.536 121.544 120.200 -0.320 0.000 2.349 7 E HA 0.171 4.521 4.350 0.000 0.000 0.265 7 E C -0.039 176.359 176.600 -0.338 0.000 1.064 7 E CA -0.120 55.914 56.400 -0.611 0.000 0.886 7 E CB 1.426 30.092 29.700 -1.723 0.000 1.036 7 E HN 0.465 nan 8.360 nan 0.000 0.413 8 N N 0.571 119.142 118.700 -0.214 0.000 2.605 8 N HA -0.011 4.729 4.740 0.000 0.000 0.277 8 N C 1.278 176.908 175.510 0.199 0.000 1.355 8 N CA -0.333 52.725 53.050 0.014 0.000 0.849 8 N CB 0.372 38.859 38.487 0.001 0.000 1.111 8 N HN 0.468 nan 8.380 nan 0.000 0.441 9 E N 0.424 120.716 120.200 0.152 0.000 2.122 9 E HA 0.056 4.406 4.350 0.000 0.000 0.190 9 E C -1.612 175.103 176.600 0.192 0.000 0.977 9 E CA 0.474 56.969 56.400 0.158 0.000 0.820 9 E CB -0.905 28.844 29.700 0.082 0.000 0.770 9 E HN 0.359 nan 8.360 nan 0.000 0.462 10 P HA 0.307 nan 4.420 nan 0.000 0.270 10 P C -0.984 176.513 177.300 0.329 0.000 1.551 10 P CA -0.414 62.793 63.100 0.179 0.000 1.049 10 P CB -0.150 31.611 31.700 0.102 0.000 1.397 11 F N -0.327 119.623 119.950 -0.001 0.000 3.441 11 F HA 0.463 4.990 4.527 0.000 0.000 0.328 11 F C -1.427 174.373 175.800 0.001 0.000 1.037 11 F CA -0.780 57.220 58.000 -0.001 0.000 0.825 11 F CB 0.585 39.585 39.000 -0.000 0.000 1.585 11 F HN 0.045 nan 8.300 nan 0.000 0.450 12 D N 0.348 120.490 120.400 -0.431 0.000 2.762 12 D HA 0.100 4.740 4.640 0.000 0.000 0.526 12 D C -1.494 174.726 176.300 -0.134 0.000 1.005 12 D CA 0.617 54.290 54.000 -0.545 0.000 1.082 12 D CB 1.052 41.667 40.800 -0.308 0.000 1.672 12 D HN 0.598 nan 8.370 nan 0.000 0.334 13 V N 0.508 120.492 119.914 0.116 0.000 2.628 13 V HA 0.810 4.930 4.120 0.000 0.000 0.306 13 V C 1.414 177.637 176.094 0.214 0.000 1.045 13 V CA 0.364 62.743 62.300 0.132 0.000 0.905 13 V CB 1.567 33.443 31.823 0.088 0.000 0.997 13 V HN 0.066 nan 8.190 nan 0.000 0.436 14 A N 4.950 127.852 122.820 0.136 0.000 1.859 14 A HA -0.114 4.206 4.320 0.000 0.000 0.218 14 A C 1.425 179.062 177.584 0.089 0.000 1.242 14 A CA 2.684 54.790 52.037 0.115 0.000 0.661 14 A CB -1.081 17.964 19.000 0.074 0.000 0.842 14 A HN 1.716 nan 8.150 nan 0.000 0.455 15 L N -2.927 118.331 121.223 0.059 0.000 4.291 15 L HA -0.188 4.152 4.340 0.000 0.000 0.413 15 L C 0.651 177.526 176.870 0.008 0.000 1.162 15 L CA 0.589 55.446 54.840 0.028 0.000 0.961 15 L CB -1.543 40.532 42.059 0.026 0.000 2.095 15 L HN 0.613 nan 8.230 nan 0.000 0.838 16 R N 0.967 121.486 120.500 0.033 0.000 2.755 16 R HA 0.314 4.654 4.340 0.000 0.000 0.268 16 R C 0.961 177.297 176.300 0.061 0.000 1.295 16 R CA -0.477 55.655 56.100 0.053 0.000 1.379 16 R CB 0.312 30.662 30.300 0.083 0.000 1.170 16 R HN 0.206 nan 8.270 nan 0.000 0.584 17 R N 2.385 122.900 120.500 0.024 0.000 2.449 17 R HA 0.050 4.390 4.340 0.000 0.000 0.262 17 R C 0.673 177.028 176.300 0.092 0.000 1.006 17 R CA 0.100 56.219 56.100 0.032 0.000 1.104 17 R CB 0.163 30.456 30.300 -0.012 0.000 1.206 17 R HN 0.559 nan 8.270 nan 0.000 0.538 18 F N 0.783 120.728 119.950 -0.009 0.000 2.367 18 F HA -0.067 4.460 4.527 0.000 0.000 0.298 18 F C 1.689 177.483 175.800 -0.010 0.000 1.094 18 F CA 0.572 58.565 58.000 -0.011 0.000 1.409 18 F CB 0.508 39.498 39.000 -0.015 0.000 1.064 18 F HN -0.110 nan 8.300 nan 0.000 0.528 19 K N 0.084 120.601 120.400 0.195 0.000 2.379 19 K HA 0.094 4.414 4.320 0.000 0.000 0.194 19 K C 1.081 177.725 176.600 0.072 0.000 1.031 19 K CA 0.288 56.628 56.287 0.088 0.000 1.037 19 K CB -0.128 32.403 32.500 0.051 0.000 0.824 19 K HN 0.086 nan 8.250 nan 0.000 0.516 20 R N 0.305 120.854 120.500 0.082 0.000 2.391 20 R HA 0.080 4.420 4.340 0.000 0.000 0.225 20 R C 1.285 177.621 176.300 0.059 0.000 1.079 20 R CA 0.217 56.350 56.100 0.055 0.000 1.147 20 R CB -0.344 29.981 30.300 0.041 0.000 1.103 20 R HN 0.066 nan 8.270 nan 0.000 0.499 21 S N -2.278 113.472 115.700 0.083 0.000 2.692 21 S HA 0.073 4.543 4.470 0.000 0.000 0.269 21 S C 1.077 175.714 174.600 0.062 0.000 1.080 21 S CA 0.141 58.394 58.200 0.089 0.000 1.058 21 S CB 0.403 63.703 63.200 0.167 0.000 0.982 21 S HN 0.378 nan 8.310 nan 0.000 0.534 22 C N 0.228 119.555 119.300 0.044 0.000 3.108 22 C HA 0.458 4.918 4.460 0.000 0.000 0.459 22 C C 1.313 176.297 174.990 -0.009 0.000 1.439 22 C CA -0.415 58.608 59.018 0.008 0.000 2.376 22 C CB -0.403 27.329 27.740 -0.013 0.000 2.844 22 C HN 0.505 nan 8.230 nan 0.000 0.516 23 E N 1.358 121.549 120.200 -0.015 0.000 4.145 23 E HA 0.163 4.513 4.350 0.000 0.000 0.483 23 E C 0.315 176.911 176.600 -0.007 0.000 0.739 23 E CA -0.294 56.094 56.400 -0.020 0.000 2.968 23 E CB 0.074 29.755 29.700 -0.033 0.000 2.129 23 E HN 0.331 nan 8.360 nan 0.000 0.614 24 K N -0.603 119.793 120.400 -0.007 0.000 1.956 24 K HA -0.369 3.951 4.320 0.000 0.000 0.109 24 K C 1.254 177.854 176.600 0.000 0.000 1.240 24 K CA 1.384 57.671 56.287 -0.000 0.000 0.472 24 K CB -1.120 31.384 32.500 0.007 0.000 0.548 24 K HN 0.533 nan 8.250 nan 0.000 0.964 25 A N 0.603 123.427 122.820 0.005 0.000 2.245 25 A HA -0.073 4.247 4.320 0.000 0.000 0.217 25 A C 2.042 179.626 177.584 0.001 0.000 1.171 25 A CA 2.442 54.483 52.037 0.006 0.000 0.688 25 A CB -0.900 18.106 19.000 0.011 0.000 0.781 25 A HN 0.741 nan 8.150 nan 0.000 0.479 26 G N -1.095 107.704 108.800 -0.003 0.000 2.418 26 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 26 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 26 G C 1.078 175.965 174.900 -0.021 0.000 1.158 26 G CA 1.588 46.682 45.100 -0.010 0.000 0.771 26 G HN 0.556 nan 8.290 nan 0.000 0.545 27 V N -0.350 119.551 119.914 -0.021 0.000 3.382 27 V HA 0.340 4.460 4.120 0.000 0.000 0.296 27 V C 1.944 178.027 176.094 -0.019 0.000 1.529 27 V CA -0.179 62.104 62.300 -0.029 0.000 1.048 27 V CB 0.588 32.390 31.823 -0.034 0.000 0.878 27 V HN 0.229 nan 8.190 nan 0.000 0.442 28 L N 0.513 121.731 121.223 -0.009 0.000 2.253 28 L HA 0.206 4.546 4.340 0.000 0.000 0.205 28 L C 2.563 179.439 176.870 0.009 0.000 1.078 28 L CA 1.358 56.198 54.840 -0.000 0.000 0.805 28 L CB -0.238 41.822 42.059 0.001 0.000 0.963 28 L HN 0.387 nan 8.230 nan 0.000 0.459 29 A N -0.314 122.513 122.820 0.011 0.000 2.121 29 A HA -0.215 4.105 4.320 0.000 0.000 0.218 29 A C 2.109 179.713 177.584 0.033 0.000 1.154 29 A CA 1.452 53.503 52.037 0.023 0.000 0.679 29 A CB -0.344 18.669 19.000 0.021 0.000 0.795 29 A HN 0.509 nan 8.150 nan 0.000 0.458 30 E N -0.337 119.869 120.200 0.011 0.000 2.051 30 E HA -0.028 4.322 4.350 0.000 0.000 0.189 30 E C -0.345 176.274 176.600 0.032 0.000 0.979 30 E CA 1.073 57.470 56.400 -0.006 0.000 0.803 30 E CB 0.115 29.780 29.700 -0.058 0.000 0.761 30 E HN 0.226 nan 8.360 nan 0.000 0.451 31 V N 2.374 122.303 119.914 0.024 0.000 2.240 31 V HA 0.302 4.422 4.120 0.000 0.000 0.265 31 V C 0.412 176.533 176.094 0.045 0.000 1.073 31 V CA -0.190 62.136 62.300 0.043 0.000 0.857 31 V CB 0.792 32.625 31.823 0.016 0.000 1.114 31 V HN 0.223 nan 8.190 nan 0.000 0.469 32 R N 3.144 123.682 120.500 0.063 0.000 2.527 32 R HA 0.404 4.744 4.340 0.000 0.000 0.402 32 R C 0.363 176.693 176.300 0.050 0.000 0.933 32 R CA -0.135 55.993 56.100 0.047 0.000 1.171 32 R CB 0.663 30.989 30.300 0.042 0.000 1.612 32 R HN 0.620 nan 8.270 nan 0.000 0.546 33 R N 0.131 120.673 120.500 0.069 0.000 2.944 33 R HA 0.236 4.576 4.340 0.000 0.000 0.270 33 R C -1.114 175.232 176.300 0.075 0.000 0.989 33 R CA -0.773 55.359 56.100 0.054 0.000 0.853 33 R CB 0.924 31.244 30.300 0.033 0.000 1.430 33 R HN 0.102 nan 8.270 nan 0.000 0.450 34 R N 1.347 121.865 120.500 0.029 0.000 2.416 34 R HA -0.158 4.182 4.340 0.000 0.000 0.278 34 R C -0.277 176.096 176.300 0.121 0.000 0.954 34 R CA 0.903 57.019 56.100 0.026 0.000 1.077 34 R CB 0.079 30.331 30.300 -0.080 0.000 0.832 34 R HN 0.393 nan 8.270 nan 0.000 0.432 35 E N 3.694 123.971 120.200 0.129 0.000 1.972 35 E HA -0.047 4.303 4.350 0.000 0.000 0.292 35 E C 0.666 177.418 176.600 0.255 0.000 1.193 35 E CA 0.036 56.545 56.400 0.182 0.000 1.228 35 E CB -0.259 29.540 29.700 0.164 0.000 1.167 35 E HN 0.420 nan 8.360 nan 0.000 0.479 36 F N 1.124 121.099 119.950 0.042 0.000 2.379 36 F HA -0.517 4.010 4.527 -0.000 0.000 0.267 36 F C 1.623 177.512 175.800 0.148 0.000 1.168 36 F CA 2.574 60.608 58.000 0.056 0.000 1.513 36 F CB -0.700 38.306 39.000 0.011 0.000 0.811 36 F HN 0.531 nan 8.300 nan 0.000 0.507 37 Y N -2.571 117.867 120.300 0.230 0.000 2.836 37 Y HA -0.410 4.140 4.550 -0.000 0.000 0.470 37 Y C 1.147 177.108 175.900 0.103 0.000 1.166 37 Y CA 1.277 59.448 58.100 0.118 0.000 2.656 37 Y CB -1.159 37.344 38.460 0.072 0.000 1.181 37 Y HN 0.028 nan 8.280 nan 0.000 0.620 38 E N 1.631 122.034 120.200 0.339 0.000 2.422 38 E HA 0.173 4.523 4.350 0.000 0.000 0.267 38 E C 0.448 177.139 176.600 0.152 0.000 1.466 38 E CA 0.406 56.919 56.400 0.188 0.000 1.767 38 E CB 0.459 30.224 29.700 0.109 0.000 1.471 38 E HN 0.293 nan 8.360 nan 0.000 0.446 39 K N -0.294 120.232 120.400 0.211 0.000 2.325 39 K HA 0.152 4.472 4.320 0.000 0.000 0.203 39 K C -1.144 175.597 176.600 0.235 0.000 1.128 39 K CA -0.027 56.395 56.287 0.224 0.000 0.931 39 K CB 0.085 32.784 32.500 0.331 0.000 1.125 39 K HN 0.062 nan 8.250 nan 0.000 0.487 40 P HA -0.199 nan 4.420 nan 0.000 0.218 40 P C 1.000 178.345 177.300 0.076 0.000 1.148 40 P CA 1.656 64.819 63.100 0.104 0.000 0.822 40 P CB -0.320 31.394 31.700 0.024 0.000 0.784 41 T N -2.788 111.817 114.554 0.084 0.000 2.869 41 T HA -0.168 4.182 4.350 0.000 0.000 0.270 41 T C 1.674 176.407 174.700 0.055 0.000 1.082 41 T CA 2.244 64.382 62.100 0.063 0.000 1.123 41 T CB -1.474 67.435 68.868 0.068 0.000 0.856 41 T HN 0.335 nan 8.240 nan 0.000 0.499 42 T N -1.796 112.799 114.554 0.069 0.000 3.056 42 T HA 0.208 4.558 4.350 0.000 0.000 0.241 42 T C 1.745 176.482 174.700 0.062 0.000 1.006 42 T CA -0.030 62.105 62.100 0.058 0.000 1.115 42 T CB 0.033 68.935 68.868 0.056 0.000 0.939 42 T HN 0.164 nan 8.240 nan 0.000 0.462 43 E N 2.114 122.368 120.200 0.090 0.000 2.002 43 E HA -0.099 4.251 4.350 0.000 0.000 0.205 43 E C 2.048 178.674 176.600 0.044 0.000 1.020 43 E CA 1.366 57.820 56.400 0.089 0.000 0.856 43 E CB -0.277 29.504 29.700 0.135 0.000 0.788 43 E HN 0.335 nan 8.360 nan 0.000 0.477 44 R N 0.838 121.352 120.500 0.023 0.000 2.328 44 R HA 0.005 4.345 4.340 0.000 0.000 0.206 44 R C 1.757 178.062 176.300 0.010 0.000 0.990 44 R CA 0.498 56.599 56.100 0.002 0.000 1.085 44 R CB -0.156 30.132 30.300 -0.021 0.000 0.998 44 R HN 0.048 nan 8.270 nan 0.000 0.484 45 K N 0.330 120.743 120.400 0.021 0.000 2.078 45 K HA 0.031 4.351 4.320 0.000 0.000 0.203 45 K C 1.905 178.515 176.600 0.017 0.000 1.043 45 K CA 0.839 57.138 56.287 0.020 0.000 0.960 45 K CB 0.174 32.690 32.500 0.026 0.000 0.761 45 K HN -0.018 nan 8.250 nan 0.000 0.448 46 R N -0.124 120.389 120.500 0.022 0.000 2.240 46 R HA 0.170 4.510 4.340 0.000 0.000 0.203 46 R C 1.447 177.756 176.300 0.016 0.000 1.011 46 R CA 0.954 57.066 56.100 0.019 0.000 1.007 46 R CB -0.143 30.171 30.300 0.022 0.000 0.911 46 R HN 0.229 nan 8.270 nan 0.000 0.468 47 A N 0.129 122.958 122.820 0.015 0.000 2.259 47 A HA -0.105 4.215 4.320 0.000 0.000 0.212 47 A C 1.736 179.323 177.584 0.005 0.000 1.178 47 A CA 1.258 53.301 52.037 0.010 0.000 0.734 47 A CB -0.140 18.863 19.000 0.005 0.000 0.774 47 A HN 0.254 nan 8.150 nan 0.000 0.481 48 K N -2.086 118.318 120.400 0.006 0.000 2.511 48 K HA 0.444 4.764 4.320 0.000 0.000 0.206 48 K C 1.734 178.338 176.600 0.006 0.000 1.333 48 K CA 0.767 57.057 56.287 0.004 0.000 0.957 48 K CB -0.108 32.394 32.500 0.003 0.000 1.172 48 K HN 0.150 nan 8.250 nan 0.000 0.547 49 A N 0.341 123.166 122.820 0.008 0.000 1.986 49 A HA -0.168 4.152 4.320 0.000 0.000 0.220 49 A C 1.892 179.481 177.584 0.008 0.000 1.171 49 A CA 2.397 54.439 52.037 0.008 0.000 0.640 49 A CB -0.597 18.410 19.000 0.011 0.000 0.811 49 A HN 0.277 nan 8.150 nan 0.000 0.451 50 S N -0.570 115.134 115.700 0.008 0.000 2.421 50 S HA 0.255 4.725 4.470 0.000 0.000 0.224 50 S C 1.494 176.097 174.600 0.005 0.000 1.035 50 S CA 0.424 58.628 58.200 0.007 0.000 0.953 50 S CB -0.160 63.045 63.200 0.008 0.000 0.810 50 S HN 0.746 nan 8.310 nan 0.000 0.497 51 A N 1.585 124.408 122.820 0.004 0.000 3.029 51 A HA 0.498 4.818 4.320 0.000 0.000 0.251 51 A C 0.772 178.357 177.584 0.003 0.000 1.749 51 A CA -0.054 51.985 52.037 0.003 0.000 1.386 51 A CB -0.525 18.476 19.000 0.002 0.000 1.043 51 A HN 0.277 nan 8.150 nan 0.000 0.638 52 V N -0.560 119.356 119.914 0.003 0.000 4.197 52 V HA 0.406 4.526 4.120 0.000 0.000 0.176 52 V C 0.005 176.101 176.094 0.002 0.000 1.208 52 V CA 0.639 62.940 62.300 0.003 0.000 1.306 52 V CB 0.469 32.294 31.823 0.003 0.000 1.585 52 V HN 0.383 nan 8.190 nan 0.000 0.552 53 K N 0.000 120.402 120.400 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 56.289 56.287 0.003 0.000 0.838 53 K CB 0.000 32.502 32.500 0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543