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 1vs5_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 0.000 176.128 176.117 0.018 0.000 1.063 3 I CA 0.000 61.316 61.300 0.027 0.000 1.566 3 I CB 0.000 38.016 38.000 0.027 0.000 1.214 4 K N 4.787 125.196 120.400 0.014 0.000 2.571 4 K HA 0.736 5.056 4.320 0.000 0.000 0.252 4 K C -1.759 174.837 176.600 -0.007 0.000 0.956 4 K CA -0.391 55.899 56.287 0.005 0.000 0.822 4 K CB 2.351 34.854 32.500 0.004 0.000 1.286 4 K HN 0.276 nan 8.250 nan 0.000 0.439 5 V N 3.483 123.391 119.914 -0.011 0.000 2.881 5 V HA 0.757 4.877 4.120 0.000 0.000 0.316 5 V C -0.662 175.422 176.094 -0.016 0.000 1.070 5 V CA -0.854 61.431 62.300 -0.024 0.000 0.976 5 V CB 1.955 33.766 31.823 -0.020 0.000 1.038 5 V HN 0.770 nan 8.190 nan 0.000 0.446 6 R N 1.893 122.383 120.500 -0.017 0.000 3.971 6 R HA 0.359 4.699 4.340 0.000 0.000 0.243 6 R C -1.883 174.421 176.300 0.008 0.000 1.054 6 R CA -0.340 55.756 56.100 -0.007 0.000 1.243 6 R CB 1.335 31.628 30.300 -0.011 0.000 1.244 6 R HN 0.923 nan 8.270 nan 0.000 0.547 7 E N 2.271 122.483 120.200 0.021 0.000 2.354 7 E HA 0.220 4.570 4.350 0.000 0.000 0.283 7 E C -1.380 175.184 176.600 -0.061 0.000 0.938 7 E CA -0.969 55.467 56.400 0.059 0.000 0.777 7 E CB 1.937 31.792 29.700 0.259 0.000 1.222 7 E HN 0.461 nan 8.360 nan 0.000 0.423 8 N N 1.333 119.985 118.700 -0.079 0.000 2.379 8 N HA 0.114 4.854 4.740 0.000 0.000 0.260 8 N C -0.900 174.337 175.510 -0.455 0.000 1.254 8 N CA 0.311 53.252 53.050 -0.182 0.000 0.958 8 N CB 0.624 39.057 38.487 -0.090 0.000 1.208 8 N HN 0.538 nan 8.380 nan 0.000 0.532 9 E N -0.352 119.593 120.200 -0.425 0.000 3.439 9 E HA -0.114 4.236 4.350 0.000 0.000 0.149 9 E C -2.463 173.478 176.600 -1.098 0.000 1.846 9 E CA 0.053 56.104 56.400 -0.583 0.000 0.770 9 E CB -0.740 28.702 29.700 -0.429 0.000 1.082 9 E HN 0.391 nan 8.360 nan 0.000 0.357 10 P HA 0.003 nan 4.420 nan 0.000 0.255 10 P C -0.551 176.562 177.300 -0.312 0.000 1.173 10 P CA 0.629 63.472 63.100 -0.427 0.000 0.780 10 P CB -0.337 31.247 31.700 -0.192 0.000 0.758 11 F N -0.005 119.937 119.950 -0.014 0.000 2.635 11 F HA 0.362 4.889 4.527 0.000 0.000 0.314 11 F C -0.503 175.288 175.800 -0.014 0.000 1.119 11 F CA -2.236 55.757 58.000 -0.012 0.000 1.000 11 F CB 0.236 39.229 39.000 -0.012 0.000 1.278 11 F HN -0.050 nan 8.300 nan 0.000 0.446 12 D N 2.240 122.782 120.400 0.237 0.000 3.057 12 D HA 0.187 4.827 4.640 0.000 0.000 0.246 12 D C 1.265 177.598 176.300 0.055 0.000 1.238 12 D CA 0.240 54.317 54.000 0.128 0.000 0.949 12 D CB 0.623 41.468 40.800 0.075 0.000 1.086 12 D HN 0.519 nan 8.370 nan 0.000 0.487 13 V N 1.066 120.976 119.914 -0.006 0.000 2.222 13 V HA 0.062 4.182 4.120 0.000 0.000 0.240 13 V C 1.057 177.118 176.094 -0.055 0.000 1.040 13 V CA 2.516 64.739 62.300 -0.128 0.000 0.988 13 V CB 0.192 31.799 31.823 -0.360 0.000 0.633 13 V HN 0.466 nan 8.190 nan 0.000 0.452 14 A N -2.526 120.263 122.820 -0.052 0.000 3.438 14 A HA 0.300 4.620 4.320 0.000 0.000 0.089 14 A C 0.610 178.165 177.584 -0.048 0.000 1.331 14 A CA 0.721 52.751 52.037 -0.011 0.000 1.443 14 A CB -0.811 18.207 19.000 0.029 0.000 1.232 14 A HN 1.562 nan 8.150 nan 0.000 0.553 15 L N -1.061 120.120 121.223 -0.070 0.000 5.188 15 L HA -0.226 4.114 4.340 0.000 0.000 0.431 15 L C 1.429 178.256 176.870 -0.071 0.000 1.017 15 L CA 2.431 57.057 54.840 -0.357 0.000 1.195 15 L CB -1.075 40.691 42.059 -0.488 0.000 1.860 15 L HN 0.682 nan 8.230 nan 0.000 0.691 16 R N 0.053 120.591 120.500 0.063 0.000 2.119 16 R HA 0.028 4.368 4.340 0.000 0.000 0.222 16 R C 1.824 178.223 176.300 0.164 0.000 1.088 16 R CA 1.204 57.359 56.100 0.091 0.000 0.984 16 R CB -0.133 30.200 30.300 0.054 0.000 0.884 16 R HN 0.721 nan 8.270 nan 0.000 0.447 17 R N -0.441 120.186 120.500 0.211 0.000 2.339 17 R HA -0.020 4.320 4.340 0.000 0.000 0.199 17 R C 0.977 177.379 176.300 0.170 0.000 1.018 17 R CA 0.751 56.943 56.100 0.153 0.000 1.036 17 R CB -0.280 30.080 30.300 0.100 0.000 0.899 17 R HN 0.026 nan 8.270 nan 0.000 0.473 18 F N 1.490 121.438 119.950 -0.003 0.000 2.118 18 F HA 0.127 4.654 4.527 0.000 0.000 0.293 18 F C 1.779 177.578 175.800 -0.000 0.000 1.102 18 F CA 1.095 59.093 58.000 -0.003 0.000 1.247 18 F CB -0.110 38.889 39.000 -0.002 0.000 1.017 18 F HN -0.088 nan 8.300 nan 0.000 0.475 19 K N -0.058 120.468 120.400 0.210 0.000 2.432 19 K HA -0.033 4.287 4.320 0.000 0.000 0.196 19 K C 1.177 177.819 176.600 0.069 0.000 1.038 19 K CA 0.248 56.600 56.287 0.110 0.000 0.986 19 K CB -0.167 32.383 32.500 0.084 0.000 0.782 19 K HN -0.047 nan 8.250 nan 0.000 0.485 20 R N 1.281 121.825 120.500 0.073 0.000 4.464 20 R HA 0.030 4.370 4.340 0.000 0.000 0.229 20 R C -0.805 175.504 176.300 0.015 0.000 1.916 20 R CA 0.283 56.408 56.100 0.041 0.000 1.601 20 R CB -0.464 29.863 30.300 0.046 0.000 1.315 20 R HN 0.064 nan 8.270 nan 0.000 0.725 21 S N -1.554 114.152 115.700 0.010 0.000 2.645 21 S HA 0.149 4.619 4.470 0.000 0.000 0.168 21 S C 0.029 174.626 174.600 -0.005 0.000 0.988 21 S CA -0.420 57.774 58.200 -0.011 0.000 1.132 21 S CB -0.442 62.733 63.200 -0.042 0.000 1.691 21 S HN 0.472 nan 8.310 nan 0.000 0.457 22 C N -1.734 117.568 119.300 0.003 0.000 5.509 22 C HA 0.411 4.871 4.460 0.000 0.000 0.371 22 C C 0.673 175.667 174.990 0.007 0.000 1.296 22 C CA 0.259 59.279 59.018 0.004 0.000 2.188 22 C CB -0.517 27.230 27.740 0.011 0.000 2.399 22 C HN 0.587 nan 8.230 nan 0.000 0.484 23 E N 0.428 120.634 120.200 0.010 0.000 3.554 23 E HA 0.257 4.607 4.350 0.000 0.000 0.211 23 E C -0.386 176.222 176.600 0.013 0.000 1.225 23 E CA -0.549 55.858 56.400 0.011 0.000 1.019 23 E CB 0.066 29.774 29.700 0.014 0.000 3.139 23 E HN 0.155 nan 8.360 nan 0.000 0.650 24 K N 0.203 120.613 120.400 0.016 0.000 2.270 24 K HA -0.236 4.084 4.320 0.000 0.000 0.207 24 K C -0.101 176.508 176.600 0.014 0.000 1.544 24 K CA 1.125 57.422 56.287 0.017 0.000 0.722 24 K CB -0.996 31.515 32.500 0.019 0.000 0.685 24 K HN 0.472 nan 8.250 nan 0.000 0.933 25 A N 1.039 123.867 122.820 0.013 0.000 2.897 25 A HA 0.408 4.728 4.320 0.000 0.000 0.287 25 A C 0.979 178.570 177.584 0.011 0.000 1.748 25 A CA 1.513 53.557 52.037 0.012 0.000 1.397 25 A CB -0.856 18.150 19.000 0.011 0.000 1.049 25 A HN 0.730 nan 8.150 nan 0.000 0.592 26 G N -0.257 108.550 108.800 0.012 0.000 4.314 26 G HA2 0.067 4.027 3.960 0.000 0.000 0.166 26 G HA3 0.067 4.027 3.960 0.000 0.000 0.166 26 G C 0.847 175.757 174.900 0.016 0.000 1.213 26 G CA 0.600 45.708 45.100 0.013 0.000 1.027 26 G HN 0.801 nan 8.290 nan 0.000 0.352 27 V N 1.802 121.725 119.914 0.014 0.000 3.444 27 V HA 0.311 4.431 4.120 0.000 0.000 0.271 27 V C 2.114 178.218 176.094 0.017 0.000 1.188 27 V CA 1.335 63.644 62.300 0.015 0.000 1.168 27 V CB -0.394 31.435 31.823 0.011 0.000 0.810 27 V HN 0.373 nan 8.190 nan 0.000 0.500 28 L N -0.374 120.858 121.223 0.016 0.000 2.187 28 L HA 0.212 4.552 4.340 0.000 0.000 0.197 28 L C 2.650 179.529 176.870 0.014 0.000 1.090 28 L CA 1.333 56.181 54.840 0.013 0.000 0.781 28 L CB -0.622 41.444 42.059 0.012 0.000 0.956 28 L HN 0.297 nan 8.230 nan 0.000 0.463 29 A N -0.593 122.236 122.820 0.015 0.000 2.019 29 A HA -0.255 4.065 4.320 0.000 0.000 0.219 29 A C 2.108 179.705 177.584 0.023 0.000 1.164 29 A CA 1.687 53.732 52.037 0.013 0.000 0.644 29 A CB -0.577 18.431 19.000 0.014 0.000 0.805 29 A HN 0.513 nan 8.150 nan 0.000 0.449 30 E N -0.209 120.013 120.200 0.036 0.000 2.130 30 E HA -0.159 4.191 4.350 0.000 0.000 0.196 30 E C 1.671 178.304 176.600 0.056 0.000 0.998 30 E CA 1.630 58.070 56.400 0.066 0.000 0.806 30 E CB -0.069 29.663 29.700 0.055 0.000 0.738 30 E HN 0.425 nan 8.360 nan 0.000 0.459 31 V N -0.026 119.904 119.914 0.026 0.000 2.365 31 V HA -0.102 4.018 4.120 0.000 0.000 0.232 31 V C 1.969 178.056 176.094 -0.013 0.000 1.065 31 V CA 1.202 63.507 62.300 0.009 0.000 1.054 31 V CB -0.653 31.176 31.823 0.010 0.000 0.685 31 V HN 0.348 nan 8.190 nan 0.000 0.480 32 R N -0.530 119.965 120.500 -0.008 0.000 3.561 32 R HA -0.319 4.021 4.340 0.000 0.000 0.540 32 R C 1.702 177.985 176.300 -0.029 0.000 0.262 32 R CA 2.418 58.509 56.100 -0.015 0.000 0.863 32 R CB -0.881 29.411 30.300 -0.015 0.000 0.654 32 R HN 0.400 nan 8.270 nan 0.000 0.372 33 R N 0.802 121.273 120.500 -0.048 0.000 3.357 33 R HA -0.032 4.308 4.340 0.000 0.000 0.218 33 R C 0.662 176.912 176.300 -0.084 0.000 1.015 33 R CA 0.622 56.683 56.100 -0.065 0.000 1.122 33 R CB -0.168 30.078 30.300 -0.090 0.000 0.804 33 R HN 0.412 nan 8.270 nan 0.000 0.466 34 R N 1.015 121.451 120.500 -0.108 0.000 2.980 34 R HA -0.032 4.308 4.340 0.000 0.000 0.285 34 R C 0.848 177.016 176.300 -0.221 0.000 1.072 34 R CA 0.397 56.429 56.100 -0.113 0.000 1.203 34 R CB -0.081 30.164 30.300 -0.091 0.000 1.163 34 R HN 0.468 nan 8.270 nan 0.000 0.545 35 E N -0.948 119.085 120.200 -0.278 0.000 3.069 35 E HA 0.131 4.481 4.350 0.000 0.000 0.418 35 E C 0.504 176.740 176.600 -0.606 0.000 0.402 35 E CA 0.806 56.961 56.400 -0.409 0.000 2.494 35 E CB -0.056 29.317 29.700 -0.546 0.000 2.058 35 E HN 0.533 nan 8.360 nan 0.000 0.487 36 F N -3.591 115.786 119.950 -0.955 0.000 1.721 36 F HA -0.008 4.519 4.527 0.000 0.000 0.252 36 F C 0.096 175.581 175.800 -0.525 0.000 1.228 36 F CA 0.101 57.766 58.000 -0.560 0.000 1.311 36 F CB 0.471 39.304 39.000 -0.280 0.000 1.923 36 F HN 0.303 nan 8.300 nan 0.000 0.231 37 Y N -0.020 120.417 120.300 0.228 0.000 2.819 37 Y HA -0.512 4.038 4.550 0.000 0.000 0.471 37 Y C 1.935 177.898 175.900 0.105 0.000 1.159 37 Y CA 1.468 59.641 58.100 0.121 0.000 2.693 37 Y CB -1.560 36.947 38.460 0.079 0.000 1.165 37 Y HN 0.254 nan 8.280 nan 0.000 0.615 38 E N 1.396 121.774 120.200 0.297 0.000 2.364 38 E HA 0.123 4.473 4.350 0.000 0.000 0.196 38 E C 1.264 177.957 176.600 0.155 0.000 0.990 38 E CA 1.174 57.677 56.400 0.171 0.000 0.886 38 E CB -0.168 29.614 29.700 0.137 0.000 0.866 38 E HN 0.569 nan 8.360 nan 0.000 0.493 39 K N 1.322 121.864 120.400 0.236 0.000 2.209 39 K HA -0.022 4.298 4.320 0.000 0.000 0.204 39 K C -0.828 175.905 176.600 0.221 0.000 1.048 39 K CA 1.359 57.816 56.287 0.282 0.000 0.940 39 K CB -0.754 31.970 32.500 0.373 0.000 0.729 39 K HN 0.340 nan 8.250 nan 0.000 0.451 40 P HA -0.141 nan 4.420 nan 0.000 0.211 40 P C 1.585 178.761 177.300 -0.206 0.000 1.188 40 P CA 1.466 64.306 63.100 -0.434 0.000 0.904 40 P CB -0.335 31.022 31.700 -0.571 0.000 0.765 41 T N -0.732 113.759 114.554 -0.106 0.000 2.792 41 T HA -0.185 4.165 4.350 0.000 0.000 0.268 41 T C 1.760 176.435 174.700 -0.042 0.000 1.059 41 T CA 3.050 65.113 62.100 -0.061 0.000 1.136 41 T CB -1.156 67.703 68.868 -0.016 0.000 0.846 41 T HN 0.353 nan 8.240 nan 0.000 0.489 42 T N -1.308 113.232 114.554 -0.023 0.000 2.781 42 T HA 0.094 4.444 4.350 0.000 0.000 0.252 42 T C 1.858 176.546 174.700 -0.020 0.000 1.039 42 T CA 1.230 63.328 62.100 -0.005 0.000 1.147 42 T CB -0.602 68.282 68.868 0.027 0.000 0.865 42 T HN 0.361 nan 8.240 nan 0.000 0.423 43 E N 1.081 121.265 120.200 -0.026 0.000 2.409 43 E HA 0.053 4.403 4.350 0.000 0.000 0.198 43 E C 2.208 178.763 176.600 -0.076 0.000 1.024 43 E CA 0.541 56.922 56.400 -0.032 0.000 0.861 43 E CB -0.222 29.478 29.700 -0.000 0.000 0.788 43 E HN 0.494 nan 8.360 nan 0.000 0.521 44 R N -0.661 119.774 120.500 -0.108 0.000 2.210 44 R HA 0.149 4.489 4.340 0.000 0.000 0.203 44 R C 1.544 177.804 176.300 -0.067 0.000 1.010 44 R CA 0.649 56.682 56.100 -0.111 0.000 1.008 44 R CB 0.238 30.451 30.300 -0.145 0.000 0.923 44 R HN -0.020 nan 8.270 nan 0.000 0.469 45 K N -0.294 120.076 120.400 -0.049 0.000 2.393 45 K HA 0.052 4.372 4.320 0.000 0.000 0.193 45 K C 1.759 178.346 176.600 -0.023 0.000 1.026 45 K CA 0.207 56.475 56.287 -0.032 0.000 1.064 45 K CB 0.445 32.931 32.500 -0.023 0.000 0.833 45 K HN -0.015 nan 8.250 nan 0.000 0.521 46 R N 0.129 120.615 120.500 -0.023 0.000 2.195 46 R HA 0.142 4.482 4.340 0.000 0.000 0.197 46 R C 1.895 178.185 176.300 -0.017 0.000 0.990 46 R CA 0.689 56.781 56.100 -0.014 0.000 1.048 46 R CB 0.155 30.451 30.300 -0.007 0.000 0.997 46 R HN 0.072 nan 8.270 nan 0.000 0.502 47 A N 1.847 124.652 122.820 -0.025 0.000 2.015 47 A HA -0.171 4.149 4.320 0.000 0.000 0.219 47 A C 1.875 179.444 177.584 -0.025 0.000 1.163 47 A CA 1.611 53.632 52.037 -0.026 0.000 0.646 47 A CB -0.198 18.779 19.000 -0.038 0.000 0.806 47 A HN 0.438 nan 8.150 nan 0.000 0.448 48 K N 0.002 120.385 120.400 -0.027 0.000 2.155 48 K HA 0.276 4.596 4.320 0.000 0.000 0.203 48 K C 1.744 178.333 176.600 -0.018 0.000 1.052 48 K CA 1.419 57.692 56.287 -0.024 0.000 0.948 48 K CB -0.667 31.818 32.500 -0.026 0.000 0.728 48 K HN 0.174 nan 8.250 nan 0.000 0.448 49 A N 0.832 123.643 122.820 -0.015 0.000 1.972 49 A HA -0.149 4.171 4.320 0.000 0.000 0.219 49 A C 2.416 179.994 177.584 -0.010 0.000 1.169 49 A CA 1.859 53.890 52.037 -0.011 0.000 0.635 49 A CB -1.006 17.989 19.000 -0.009 0.000 0.810 49 A HN 0.455 nan 8.150 nan 0.000 0.446 50 S N -0.085 115.608 115.700 -0.011 0.000 2.348 50 S HA 0.063 4.533 4.470 0.000 0.000 0.221 50 S C 1.334 175.928 174.600 -0.011 0.000 1.033 50 S CA 0.838 59.032 58.200 -0.010 0.000 1.010 50 S CB -0.510 62.684 63.200 -0.010 0.000 0.891 50 S HN 0.875 nan 8.310 nan 0.000 0.442 51 A N 1.092 123.904 122.820 -0.013 0.000 2.770 51 A HA 0.482 4.802 4.320 0.000 0.000 0.292 51 A C 0.514 178.091 177.584 -0.012 0.000 1.604 51 A CA 0.400 52.429 52.037 -0.013 0.000 1.271 51 A CB -0.137 18.854 19.000 -0.016 0.000 1.075 51 A HN 0.708 nan 8.150 nan 0.000 0.573 52 V N 0.947 120.855 119.914 -0.010 0.000 3.091 52 V HA 0.273 4.393 4.120 0.000 0.000 0.245 52 V C -0.200 175.889 176.094 -0.008 0.000 1.769 52 V CA 1.152 63.447 62.300 -0.009 0.000 0.989 52 V CB -0.193 31.625 31.823 -0.008 0.000 0.961 52 V HN 0.784 nan 8.190 nan 0.000 0.382 53 K N 0.000 120.396 120.400 -0.007 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543