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 2i2p_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 0.000 176.088 176.117 -0.048 0.000 1.063 3 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 3 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 4 K N 4.658 125.018 120.400 -0.065 0.000 2.527 4 K HA 0.885 5.205 4.320 0.000 0.000 0.260 4 K C -1.679 174.906 176.600 -0.025 0.000 0.937 4 K CA -0.903 55.360 56.287 -0.040 0.000 0.826 4 K CB 3.568 36.041 32.500 -0.046 0.000 1.359 4 K HN 0.226 nan 8.250 nan 0.000 0.434 5 V N 2.141 122.060 119.914 0.009 0.000 2.851 5 V HA 0.450 4.570 4.120 0.000 0.000 0.307 5 V C -0.182 175.940 176.094 0.047 0.000 1.129 5 V CA -0.589 61.738 62.300 0.045 0.000 0.932 5 V CB 2.002 33.866 31.823 0.069 0.000 1.024 5 V HN 0.854 nan 8.190 nan 0.000 0.426 6 R N 1.020 121.558 120.500 0.063 0.000 4.379 6 R HA 0.227 4.567 4.340 0.000 0.000 0.112 6 R C -0.195 176.148 176.300 0.071 0.000 0.659 6 R CA -0.315 55.816 56.100 0.052 0.000 1.167 6 R CB 0.117 30.436 30.300 0.032 0.000 1.572 6 R HN 0.731 nan 8.270 nan 0.000 0.426 7 E N 2.570 122.825 120.200 0.092 0.000 0.669 7 E HA -0.255 4.095 4.350 0.000 0.000 0.361 7 E C -0.251 176.396 176.600 0.078 0.000 0.875 7 E CA 0.450 56.924 56.400 0.122 0.000 1.363 7 E CB -0.354 29.470 29.700 0.206 0.000 0.339 7 E HN 0.218 nan 8.360 nan 0.000 0.363 8 N N 3.745 122.451 118.700 0.010 0.000 2.200 8 N HA 0.053 4.793 4.740 0.000 0.000 0.260 8 N C -0.917 174.422 175.510 -0.285 0.000 1.279 8 N CA 0.869 53.861 53.050 -0.097 0.000 0.929 8 N CB 0.304 38.747 38.487 -0.073 0.000 1.007 8 N HN 0.624 nan 8.380 nan 0.000 0.439 9 E N -0.947 119.049 120.200 -0.340 0.000 7.199 9 E HA -0.121 4.229 4.350 0.000 0.000 0.263 9 E C -2.552 173.326 176.600 -1.204 0.000 1.009 9 E CA -0.114 55.944 56.400 -0.569 0.000 1.473 9 E CB -0.886 28.609 29.700 -0.342 0.000 0.927 9 E HN 0.464 nan 8.360 nan 0.000 0.276 10 P HA 0.031 nan 4.420 nan 0.000 0.258 10 P C -0.483 176.568 177.300 -0.413 0.000 1.187 10 P CA 0.832 63.643 63.100 -0.481 0.000 0.767 10 P CB -0.157 31.422 31.700 -0.202 0.000 0.770 11 F N 0.317 120.270 119.950 0.005 0.000 3.593 11 F HA 0.424 4.951 4.527 0.000 0.000 0.323 11 F C -1.075 174.728 175.800 0.005 0.000 1.006 11 F CA -1.469 56.533 58.000 0.004 0.000 0.812 11 F CB -0.207 38.794 39.000 0.002 0.000 1.650 11 F HN 0.209 nan 8.300 nan 0.000 0.449 12 D N -0.106 120.512 120.400 0.364 0.000 3.285 12 D HA 0.205 4.845 4.640 0.000 0.000 0.314 12 D C 0.718 177.052 176.300 0.056 0.000 1.601 12 D CA 0.470 54.586 54.000 0.193 0.000 0.772 12 D CB 0.697 41.570 40.800 0.122 0.000 1.312 12 D HN 0.648 nan 8.370 nan 0.000 0.550 13 V N 0.757 120.637 119.914 -0.056 0.000 2.227 13 V HA -0.016 4.104 4.120 0.000 0.000 0.249 13 V C 1.267 177.317 176.094 -0.073 0.000 1.046 13 V CA 3.344 65.572 62.300 -0.119 0.000 1.015 13 V CB -0.075 31.588 31.823 -0.267 0.000 0.648 13 V HN 0.455 nan 8.190 nan 0.000 0.460 14 A N -2.782 119.986 122.820 -0.085 0.000 2.486 14 A HA 0.392 4.712 4.320 0.000 0.000 0.120 14 A C 0.824 178.389 177.584 -0.032 0.000 1.491 14 A CA 0.857 52.868 52.037 -0.044 0.000 2.442 14 A CB -0.579 18.391 19.000 -0.051 0.000 2.498 14 A HN 1.599 nan 8.150 nan 0.000 1.090 15 L N -0.883 120.303 121.223 -0.062 0.000 5.144 15 L HA -0.203 4.137 4.340 0.000 0.000 0.440 15 L C 0.908 177.798 176.870 0.033 0.000 1.049 15 L CA 2.098 56.910 54.840 -0.047 0.000 1.070 15 L CB -1.296 40.750 42.059 -0.021 0.000 1.866 15 L HN 0.582 nan 8.230 nan 0.000 0.743 16 R N 0.003 120.522 120.500 0.032 0.000 2.362 16 R HA 0.030 4.370 4.340 0.000 0.000 0.204 16 R C 1.648 177.982 176.300 0.056 0.000 1.088 16 R CA 0.853 56.986 56.100 0.055 0.000 1.121 16 R CB -0.558 29.764 30.300 0.036 0.000 0.954 16 R HN 0.562 nan 8.270 nan 0.000 0.478 17 R N -0.825 119.704 120.500 0.048 0.000 2.437 17 R HA 0.050 4.391 4.340 0.000 0.000 0.257 17 R C 0.913 177.272 176.300 0.099 0.000 0.927 17 R CA -0.228 55.896 56.100 0.041 0.000 1.078 17 R CB 0.158 30.451 30.300 -0.012 0.000 1.161 17 R HN -0.048 nan 8.270 nan 0.000 0.529 18 F N 2.146 122.092 119.950 -0.006 0.000 1.982 18 F HA -0.181 4.346 4.527 0.000 0.000 0.299 18 F C 1.769 177.568 175.800 -0.002 0.000 1.290 18 F CA 1.695 59.692 58.000 -0.004 0.000 1.182 18 F CB -0.284 38.716 39.000 -0.000 0.000 0.951 18 F HN -0.193 nan 8.300 nan 0.000 0.513 19 K N 0.479 121.027 120.400 0.247 0.000 2.281 19 K HA -0.161 4.159 4.320 0.000 0.000 0.203 19 K C 2.094 178.742 176.600 0.081 0.000 1.046 19 K CA 0.763 57.099 56.287 0.081 0.000 0.938 19 K CB -0.426 32.071 32.500 -0.005 0.000 0.737 19 K HN 0.164 nan 8.250 nan 0.000 0.458 20 R N 0.903 121.461 120.500 0.097 0.000 2.159 20 R HA -0.184 4.156 4.340 0.000 0.000 0.249 20 R C 1.001 177.331 176.300 0.050 0.000 1.136 20 R CA 2.308 58.446 56.100 0.063 0.000 0.951 20 R CB -0.653 29.682 30.300 0.059 0.000 0.876 20 R HN 0.345 nan 8.270 nan 0.000 0.440 21 S N -1.180 114.556 115.700 0.060 0.000 2.967 21 S HA 0.066 4.536 4.470 0.000 0.000 0.254 21 S C 0.535 175.161 174.600 0.043 0.000 1.089 21 S CA -0.083 58.144 58.200 0.045 0.000 1.183 21 S CB -0.468 62.759 63.200 0.044 0.000 0.848 21 S HN 0.423 nan 8.310 nan 0.000 0.477 22 C N -0.799 118.523 119.300 0.037 0.000 3.843 22 C HA 0.518 4.978 4.460 0.000 0.000 0.305 22 C C 0.600 175.600 174.990 0.017 0.000 2.482 22 C CA -0.349 58.685 59.018 0.026 0.000 1.563 22 C CB -0.931 26.824 27.740 0.025 0.000 3.238 22 C HN 0.858 nan 8.230 nan 0.000 0.423 23 E N -0.028 120.183 120.200 0.018 0.000 3.661 23 E HA 0.133 4.483 4.350 0.000 0.000 0.209 23 E C -0.563 176.046 176.600 0.015 0.000 1.288 23 E CA -0.308 56.099 56.400 0.013 0.000 1.349 23 E CB 0.067 29.773 29.700 0.009 0.000 2.591 23 E HN -0.034 nan 8.360 nan 0.000 0.980 24 K N -0.802 119.608 120.400 0.015 0.000 1.903 24 K HA -0.218 4.102 4.320 0.000 0.000 0.489 24 K C 0.430 177.038 176.600 0.012 0.000 1.748 24 K CA 1.156 57.452 56.287 0.015 0.000 0.898 24 K CB -1.441 31.070 32.500 0.018 0.000 1.381 24 K HN 0.569 nan 8.250 nan 0.000 0.745 25 A N 0.743 123.571 122.820 0.013 0.000 2.258 25 A HA 0.123 4.443 4.320 0.000 0.000 0.206 25 A C 1.738 179.331 177.584 0.015 0.000 1.222 25 A CA 2.012 54.056 52.037 0.012 0.000 0.822 25 A CB -0.644 18.364 19.000 0.012 0.000 0.804 25 A HN 0.641 nan 8.150 nan 0.000 0.483 26 G N -1.119 107.691 108.800 0.015 0.000 2.471 26 G HA2 0.010 3.970 3.960 0.000 0.000 0.211 26 G HA3 0.010 3.970 3.960 0.000 0.000 0.211 26 G C 1.417 176.329 174.900 0.020 0.000 1.194 26 G CA 0.835 45.946 45.100 0.019 0.000 0.816 26 G HN 0.369 nan 8.290 nan 0.000 0.545 27 V N 0.777 120.699 119.914 0.014 0.000 2.720 27 V HA -0.021 4.099 4.120 0.000 0.000 0.256 27 V C 2.709 178.805 176.094 0.003 0.000 1.082 27 V CA 1.416 63.722 62.300 0.009 0.000 1.101 27 V CB -0.253 31.572 31.823 0.003 0.000 0.693 27 V HN 0.362 nan 8.190 nan 0.000 0.479 28 L N -0.170 121.056 121.223 0.005 0.000 2.049 28 L HA 0.056 4.396 4.340 0.000 0.000 0.203 28 L C 2.785 179.658 176.870 0.006 0.000 1.074 28 L CA 1.439 56.280 54.840 0.000 0.000 0.749 28 L CB -0.919 41.141 42.059 0.003 0.000 0.907 28 L HN 0.322 nan 8.230 nan 0.000 0.439 29 A N -0.346 122.484 122.820 0.018 0.000 2.024 29 A HA -0.268 4.052 4.320 0.000 0.000 0.220 29 A C 2.240 179.856 177.584 0.053 0.000 1.164 29 A CA 1.778 53.834 52.037 0.033 0.000 0.643 29 A CB -0.612 18.409 19.000 0.035 0.000 0.806 29 A HN 0.501 nan 8.150 nan 0.000 0.451 30 E N -0.184 120.044 120.200 0.047 0.000 2.209 30 E HA -0.098 4.253 4.350 0.000 0.000 0.196 30 E C 0.555 177.155 176.600 -0.000 0.000 0.993 30 E CA 1.384 57.825 56.400 0.069 0.000 0.819 30 E CB -0.038 29.686 29.700 0.040 0.000 0.745 30 E HN 0.443 nan 8.360 nan 0.000 0.477 31 V N -1.163 118.728 119.914 -0.039 0.000 4.781 31 V HA 0.330 4.450 4.120 0.000 0.000 0.288 31 V C 1.215 177.271 176.094 -0.063 0.000 1.442 31 V CA -0.112 62.124 62.300 -0.107 0.000 0.846 31 V CB 1.100 32.863 31.823 -0.100 0.000 1.330 31 V HN 0.304 nan 8.190 nan 0.000 0.450 32 R N -0.843 119.618 120.500 -0.065 0.000 2.147 32 R HA -0.180 4.160 4.340 0.000 0.000 0.158 32 R C 0.732 177.012 176.300 -0.033 0.000 0.870 32 R CA 1.496 57.575 56.100 -0.035 0.000 1.862 32 R CB -0.760 29.533 30.300 -0.011 0.000 0.805 32 R HN 0.654 nan 8.270 nan 0.000 0.659 33 R N 1.714 122.196 120.500 -0.031 0.000 2.573 33 R HA 0.262 4.602 4.340 0.000 0.000 0.272 33 R C -0.449 175.815 176.300 -0.060 0.000 1.009 33 R CA -0.098 55.997 56.100 -0.009 0.000 1.059 33 R CB 1.007 31.336 30.300 0.049 0.000 1.112 33 R HN 0.370 nan 8.270 nan 0.000 0.517 34 R N 1.256 121.752 120.500 -0.007 0.000 2.492 34 R HA -0.145 4.195 4.340 0.000 0.000 0.272 34 R C -0.071 176.103 176.300 -0.210 0.000 0.965 34 R CA 0.418 56.515 56.100 -0.005 0.000 1.093 34 R CB 0.218 30.599 30.300 0.135 0.000 0.868 34 R HN 0.376 nan 8.270 nan 0.000 0.425 35 E N 1.513 121.464 120.200 -0.415 0.000 2.435 35 E HA -0.058 4.292 4.350 0.000 0.000 0.256 35 E C 0.595 176.604 176.600 -0.985 0.000 1.245 35 E CA 0.290 56.122 56.400 -0.947 0.000 0.989 35 E CB 0.176 29.204 29.700 -1.120 0.000 0.983 35 E HN 0.678 nan 8.360 nan 0.000 0.480 36 F N -0.891 118.640 119.950 -0.698 0.000 2.505 36 F HA -0.053 4.474 4.527 0.000 0.000 0.289 36 F C 0.873 176.557 175.800 -0.194 0.000 1.101 36 F CA -0.163 57.639 58.000 -0.330 0.000 1.446 36 F CB 0.012 38.919 39.000 -0.155 0.000 1.123 36 F HN 0.483 nan 8.300 nan 0.000 0.564 37 Y N 0.042 120.433 120.300 0.153 0.000 2.709 37 Y HA -0.521 4.029 4.550 0.000 0.000 0.481 37 Y C 2.019 177.973 175.900 0.090 0.000 1.059 37 Y CA 1.727 59.879 58.100 0.086 0.000 3.016 37 Y CB -1.525 36.971 38.460 0.060 0.000 1.024 37 Y HN 0.194 nan 8.280 nan 0.000 0.589 38 E N 0.632 121.004 120.200 0.286 0.000 2.340 38 E HA 0.150 4.500 4.350 0.000 0.000 0.198 38 E C 1.387 178.056 176.600 0.116 0.000 0.961 38 E CA 0.932 57.427 56.400 0.159 0.000 0.905 38 E CB -0.199 29.575 29.700 0.123 0.000 0.884 38 E HN 0.516 nan 8.360 nan 0.000 0.491 39 K N 1.323 121.803 120.400 0.135 0.000 2.218 39 K HA -0.065 4.255 4.320 0.000 0.000 0.205 39 K C -0.765 175.817 176.600 -0.030 0.000 1.046 39 K CA 1.547 57.854 56.287 0.034 0.000 0.933 39 K CB -0.705 31.796 32.500 0.002 0.000 0.728 39 K HN 0.348 nan 8.250 nan 0.000 0.454 40 P HA -0.084 nan 4.420 nan 0.000 0.216 40 P C 1.014 178.327 177.300 0.021 0.000 1.156 40 P CA 1.435 64.555 63.100 0.033 0.000 0.855 40 P CB -0.147 31.653 31.700 0.168 0.000 0.786 41 T N -0.988 113.592 114.554 0.043 0.000 2.848 41 T HA -0.174 4.176 4.350 0.000 0.000 0.269 41 T C 1.881 176.589 174.700 0.012 0.000 1.081 41 T CA 2.168 64.286 62.100 0.030 0.000 1.125 41 T CB -1.407 67.484 68.868 0.039 0.000 0.848 41 T HN 0.390 nan 8.240 nan 0.000 0.503 42 T N 0.305 114.859 114.554 0.001 0.000 2.898 42 T HA 0.054 4.404 4.350 0.000 0.000 0.241 42 T C 1.889 176.572 174.700 -0.027 0.000 1.024 42 T CA 0.970 63.064 62.100 -0.011 0.000 1.174 42 T CB -0.294 68.566 68.868 -0.013 0.000 0.873 42 T HN 0.223 nan 8.240 nan 0.000 0.422 43 E N 1.200 121.368 120.200 -0.053 0.000 2.031 43 E HA -0.063 4.287 4.350 0.000 0.000 0.193 43 E C 2.443 179.013 176.600 -0.050 0.000 0.994 43 E CA 1.304 57.662 56.400 -0.069 0.000 0.800 43 E CB -0.470 29.153 29.700 -0.129 0.000 0.752 43 E HN 0.403 nan 8.360 nan 0.000 0.447 44 R N 0.260 120.735 120.500 -0.042 0.000 2.200 44 R HA 0.002 4.342 4.340 0.000 0.000 0.234 44 R C 1.328 177.623 176.300 -0.009 0.000 1.127 44 R CA 1.375 57.465 56.100 -0.017 0.000 0.989 44 R CB 0.033 30.337 30.300 0.006 0.000 0.869 44 R HN 0.085 nan 8.270 nan 0.000 0.459 45 K N -1.459 118.935 120.400 -0.010 0.000 2.374 45 K HA 0.142 4.462 4.320 0.000 0.000 0.202 45 K C 1.344 177.938 176.600 -0.010 0.000 1.040 45 K CA -0.048 56.236 56.287 -0.005 0.000 1.085 45 K CB 0.723 33.223 32.500 0.000 0.000 0.873 45 K HN 0.011 nan 8.250 nan 0.000 0.539 46 R N 0.330 120.820 120.500 -0.017 0.000 2.254 46 R HA 0.168 4.508 4.340 0.000 0.000 0.193 46 R C 1.773 178.062 176.300 -0.018 0.000 0.929 46 R CA 0.694 56.783 56.100 -0.018 0.000 1.038 46 R CB 0.196 30.481 30.300 -0.025 0.000 1.009 46 R HN 0.066 nan 8.270 nan 0.000 0.512 47 A N 1.768 124.576 122.820 -0.021 0.000 2.067 47 A HA -0.147 4.173 4.320 0.000 0.000 0.219 47 A C 1.834 179.411 177.584 -0.012 0.000 1.158 47 A CA 1.463 53.489 52.037 -0.018 0.000 0.661 47 A CB -0.231 18.758 19.000 -0.020 0.000 0.801 47 A HN 0.451 nan 8.150 nan 0.000 0.452 48 K N 0.312 120.707 120.400 -0.009 0.000 2.148 48 K HA 0.156 4.476 4.320 0.000 0.000 0.204 48 K C 1.691 178.288 176.600 -0.006 0.000 1.050 48 K CA 1.573 57.856 56.287 -0.006 0.000 0.942 48 K CB -0.799 31.698 32.500 -0.004 0.000 0.724 48 K HN 0.193 nan 8.250 nan 0.000 0.446 49 A N 0.674 123.490 122.820 -0.007 0.000 1.986 49 A HA -0.147 4.173 4.320 0.000 0.000 0.220 49 A C 2.120 179.700 177.584 -0.007 0.000 1.171 49 A CA 2.072 54.105 52.037 -0.007 0.000 0.640 49 A CB -0.696 18.299 19.000 -0.008 0.000 0.811 49 A HN 0.425 nan 8.150 nan 0.000 0.451 50 S N -1.105 114.590 115.700 -0.008 0.000 2.492 50 S HA 0.310 4.780 4.470 0.000 0.000 0.218 50 S C 1.595 176.192 174.600 -0.006 0.000 1.016 50 S CA 0.348 58.544 58.200 -0.007 0.000 0.916 50 S CB 0.090 63.284 63.200 -0.009 0.000 0.791 50 S HN 0.726 nan 8.310 nan 0.000 0.513 51 A N 0.849 123.665 122.820 -0.005 0.000 2.223 51 A HA 0.395 4.715 4.320 0.000 0.000 0.222 51 A C 1.237 178.820 177.584 -0.003 0.000 1.317 51 A CA 0.301 52.336 52.037 -0.004 0.000 0.985 51 A CB -0.390 18.608 19.000 -0.003 0.000 0.858 51 A HN 0.325 nan 8.150 nan 0.000 0.496 52 V N -2.655 117.257 119.914 -0.003 0.000 3.151 52 V HA 0.388 4.508 4.120 0.000 0.000 0.235 52 V C 0.097 176.189 176.094 -0.003 0.000 1.501 52 V CA 1.052 63.350 62.300 -0.002 0.000 1.211 52 V CB 0.203 32.025 31.823 -0.002 0.000 1.049 52 V HN 0.444 nan 8.190 nan 0.000 0.455 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 -0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543