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 2x48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKEIQVQGV RYYVESEDDL VSVAHELAKM GYTVQQIANA LGVSERKVRR DATA SEQUENCE YLES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.642 123.052 120.400 0.016 0.000 2.379 2 K HA 0.493 4.813 4.320 -0.000 0.000 0.284 2 K C -0.822 175.786 176.600 0.013 0.000 1.044 2 K CA 0.138 56.440 56.287 0.026 0.000 0.974 2 K CB 0.794 33.315 32.500 0.035 0.000 0.962 2 K HN 0.663 nan 8.250 nan 0.000 0.474 3 K N 3.169 123.573 120.400 0.007 0.000 2.569 3 K HA 0.115 4.435 4.320 -0.000 0.000 0.259 3 K C -1.933 174.630 176.600 -0.061 0.000 0.932 3 K CA -0.668 55.605 56.287 -0.024 0.000 0.833 3 K CB 1.595 34.087 32.500 -0.014 0.000 1.340 3 K HN 0.639 nan 8.250 nan 0.000 0.429 4 E N 5.658 125.787 120.200 -0.119 0.000 2.165 4 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 4 E C -0.979 175.546 176.600 -0.125 0.000 0.889 4 E CA -0.751 55.517 56.400 -0.219 0.000 0.756 4 E CB 1.093 30.558 29.700 -0.393 0.000 1.131 4 E HN 0.505 nan 8.360 nan 0.000 0.411 5 I N 4.217 124.753 120.570 -0.057 0.000 2.321 5 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 5 I C -0.160 175.988 176.117 0.052 0.000 0.998 5 I CA -0.601 60.707 61.300 0.012 0.000 1.227 5 I CB 1.634 39.663 38.000 0.048 0.000 1.368 5 I HN 0.489 nan 8.210 nan 0.000 0.466 6 Q N 6.643 126.447 119.800 0.007 0.000 2.347 6 Q HA 0.507 4.846 4.340 -0.000 0.000 0.262 6 Q C -1.827 174.185 176.000 0.020 0.000 0.980 6 Q CA -0.468 55.335 55.803 0.001 0.000 0.867 6 Q CB 1.653 30.373 28.738 -0.030 0.000 1.242 6 Q HN 0.534 nan 8.270 nan 0.000 0.453 7 V N 5.876 125.824 119.914 0.056 0.000 2.376 7 V HA 0.252 4.372 4.120 -0.000 0.000 0.287 7 V C 0.072 176.205 176.094 0.065 0.000 1.015 7 V CA -0.516 61.807 62.300 0.037 0.000 0.834 7 V CB 1.064 32.888 31.823 0.001 0.000 1.001 7 V HN 1.022 nan 8.190 nan 0.000 0.428 8 Q N 3.263 123.104 119.800 0.070 0.000 1.802 8 Q HA -0.290 4.050 4.340 -0.000 0.000 0.387 8 Q C 1.587 177.607 176.000 0.033 0.000 0.822 8 Q CA 2.031 57.877 55.803 0.072 0.000 0.840 8 Q CB -1.364 27.445 28.738 0.118 0.000 3.553 8 Q HN 1.037 nan 8.270 nan 0.000 0.735 9 G N 0.040 108.856 108.800 0.027 0.000 2.985 9 G HA2 0.345 4.304 3.960 -0.000 0.000 0.209 9 G HA3 0.345 4.304 3.960 -0.000 0.000 0.209 9 G C 0.295 175.169 174.900 -0.044 0.000 1.165 9 G CA 0.689 45.787 45.100 -0.003 0.000 0.776 9 G HN 0.123 nan 8.290 nan 0.000 0.541 10 V N 0.425 120.294 119.914 -0.074 0.000 2.483 10 V HA 0.542 4.661 4.120 -0.000 0.000 0.295 10 V C -0.266 175.653 176.094 -0.291 0.000 1.035 10 V CA -0.980 61.182 62.300 -0.229 0.000 0.896 10 V CB 1.640 33.258 31.823 -0.342 0.000 0.986 10 V HN 0.175 nan 8.190 nan 0.000 0.447 11 R N 3.185 123.481 120.500 -0.341 0.000 2.439 11 R HA 0.543 4.883 4.340 -0.000 0.000 0.310 11 R C -1.790 174.329 176.300 -0.302 0.000 0.955 11 R CA -0.612 55.330 56.100 -0.264 0.000 0.853 11 R CB 1.776 31.971 30.300 -0.176 0.000 1.171 11 R HN 0.655 nan 8.270 nan 0.000 0.449 12 Y N 2.094 122.377 120.300 -0.028 0.000 2.328 12 Y HA 0.263 4.813 4.550 -0.001 0.000 0.337 12 Y C -0.289 175.614 175.900 0.005 0.000 1.008 12 Y CA -0.815 57.310 58.100 0.041 0.000 1.129 12 Y CB 0.828 39.290 38.460 0.003 0.000 1.185 12 Y HN 0.409 nan 8.280 nan 0.000 0.476 13 Y N 2.373 122.729 120.300 0.093 0.000 2.452 13 Y HA 0.393 4.943 4.550 -0.000 0.000 0.348 13 Y C -0.067 175.861 175.900 0.046 0.000 0.985 13 Y CA -0.794 57.336 58.100 0.049 0.000 1.214 13 Y CB 0.558 39.029 38.460 0.019 0.000 1.136 13 Y HN 0.293 nan 8.280 nan 0.000 0.523 14 V N 4.233 124.222 119.914 0.125 0.000 2.398 14 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 14 V C 0.407 176.533 176.094 0.054 0.000 1.026 14 V CA -0.404 61.935 62.300 0.065 0.000 0.868 14 V CB 1.727 33.561 31.823 0.020 0.000 0.982 14 V HN 0.861 nan 8.190 nan 0.000 0.443 15 E N 2.142 122.364 120.200 0.038 0.000 2.606 15 E HA 0.241 4.591 4.350 -0.000 0.000 0.224 15 E C 0.162 176.767 176.600 0.008 0.000 0.930 15 E CA 0.310 56.727 56.400 0.029 0.000 1.125 15 E CB 1.026 30.747 29.700 0.035 0.000 1.123 15 E HN 0.849 nan 8.360 nan 0.000 0.522 16 S N -1.775 113.921 115.700 -0.007 0.000 2.636 16 S HA 0.155 4.625 4.470 -0.000 0.000 0.266 16 S C 0.345 174.917 174.600 -0.046 0.000 1.147 16 S CA -0.799 57.389 58.200 -0.020 0.000 0.815 16 S CB 1.196 64.383 63.200 -0.021 0.000 1.119 16 S HN 0.051 nan 8.310 nan 0.000 0.470 17 E N 0.188 120.357 120.200 -0.052 0.000 2.152 17 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 17 E C 0.726 177.211 176.600 -0.192 0.000 0.983 17 E CA 1.266 57.610 56.400 -0.094 0.000 0.818 17 E CB -0.175 29.503 29.700 -0.038 0.000 0.758 17 E HN 0.628 nan 8.360 nan 0.000 0.467 18 D N 0.963 121.280 120.400 -0.139 0.000 2.182 18 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 18 D C 1.287 177.479 176.300 -0.180 0.000 0.986 18 D CA 0.972 54.877 54.000 -0.159 0.000 0.847 18 D CB -0.097 40.650 40.800 -0.088 0.000 0.942 18 D HN 0.257 nan 8.370 nan 0.000 0.467 19 D N 0.269 120.590 120.400 -0.133 0.000 2.149 19 D HA -0.049 4.590 4.640 -0.000 0.000 0.201 19 D C 2.393 178.587 176.300 -0.176 0.000 0.972 19 D CA 0.197 54.132 54.000 -0.108 0.000 0.835 19 D CB -0.259 40.518 40.800 -0.038 0.000 0.966 19 D HN 0.244 nan 8.370 nan 0.000 0.476 20 L N 0.364 121.452 121.223 -0.226 0.000 2.046 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 20 L C 2.511 179.095 176.870 -0.476 0.000 1.077 20 L CA 0.619 55.293 54.840 -0.276 0.000 0.747 20 L CB -0.351 41.581 42.059 -0.211 0.000 0.896 20 L HN -0.057 nan 8.230 nan 0.000 0.432 21 V N -0.829 118.651 119.914 -0.724 0.000 2.287 21 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 21 V C 2.615 178.303 176.094 -0.677 0.000 1.053 21 V CA 2.152 63.937 62.300 -0.859 0.000 1.027 21 V CB -0.480 30.894 31.823 -0.748 0.000 0.646 21 V HN 0.383 nan 8.190 nan 0.000 0.447 22 S N -0.372 115.074 115.700 -0.424 0.000 2.370 22 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 22 S C 1.975 176.454 174.600 -0.202 0.000 1.033 22 S CA 1.652 59.710 58.200 -0.237 0.000 1.011 22 S CB -0.258 62.880 63.200 -0.103 0.000 0.852 22 S HN 0.388 nan 8.310 nan 0.000 0.457 23 V N 1.858 121.609 119.914 -0.272 0.000 2.358 23 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 23 V C 2.607 178.514 176.094 -0.312 0.000 1.047 23 V CA 1.597 63.643 62.300 -0.424 0.000 1.035 23 V CB -1.252 30.270 31.823 -0.502 0.000 0.658 23 V HN 0.534 nan 8.190 nan 0.000 0.452 24 A N -0.645 122.042 122.820 -0.222 0.000 1.892 24 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 24 A C 2.014 179.610 177.584 0.020 0.000 1.188 24 A CA 2.375 54.365 52.037 -0.079 0.000 0.631 24 A CB -1.012 17.998 19.000 0.016 0.000 0.822 24 A HN 0.730 nan 8.150 nan 0.000 0.447 25 H N -1.091 117.953 119.070 -0.043 0.000 2.352 25 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 25 H C 2.230 177.553 175.328 -0.007 0.000 1.097 25 H CA 1.214 57.254 56.048 -0.013 0.000 1.311 25 H CB 0.058 29.810 29.762 -0.017 0.000 1.377 25 H HN 0.586 nan 8.280 nan 0.000 0.504 26 E N 0.612 120.864 120.200 0.087 0.000 2.077 26 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 26 E C 2.270 178.919 176.600 0.081 0.000 0.989 26 E CA 0.716 57.157 56.400 0.069 0.000 0.800 26 E CB 0.048 29.775 29.700 0.045 0.000 0.746 26 E HN 0.462 nan 8.360 nan 0.000 0.452 27 L N 0.310 121.540 121.223 0.013 0.000 2.093 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 27 L C 2.593 179.602 176.870 0.232 0.000 1.085 27 L CA 0.787 55.682 54.840 0.093 0.000 0.755 27 L CB -0.446 41.541 42.059 -0.121 0.000 0.904 27 L HN 0.097 nan 8.230 nan 0.000 0.435 28 A N 0.455 123.364 122.820 0.147 0.000 1.877 28 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 28 A C 2.324 179.974 177.584 0.109 0.000 1.186 28 A CA 1.732 53.849 52.037 0.133 0.000 0.620 28 A CB -0.392 18.677 19.000 0.114 0.000 0.822 28 A HN 0.297 nan 8.150 nan 0.000 0.443 29 K N -1.147 119.312 120.400 0.099 0.000 2.152 29 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 29 K C 1.290 177.938 176.600 0.081 0.000 1.048 29 K CA 1.265 57.596 56.287 0.073 0.000 0.933 29 K CB -0.173 32.367 32.500 0.067 0.000 0.721 29 K HN 0.345 nan 8.250 nan 0.000 0.447 30 M N -0.440 119.240 119.600 0.134 0.000 2.563 30 M HA 0.099 4.579 4.480 -0.000 0.000 0.231 30 M C 0.728 177.030 176.300 0.003 0.000 1.136 30 M CA 0.469 55.841 55.300 0.120 0.000 1.026 30 M CB 0.028 32.771 32.600 0.238 0.000 1.597 30 M HN 0.401 nan 8.290 nan 0.000 0.495 31 G N 0.267 109.078 108.800 0.017 0.000 2.132 31 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 31 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 31 G C -0.338 174.476 174.900 -0.143 0.000 1.000 31 G CA -0.372 44.685 45.100 -0.071 0.000 0.693 31 G HN 0.448 nan 8.290 nan 0.000 0.515 32 Y N 1.592 121.904 120.300 0.021 0.000 2.304 32 Y HA 0.475 5.025 4.550 -0.000 0.000 0.327 32 Y C 1.721 177.630 175.900 0.014 0.000 1.209 32 Y CA 0.474 58.584 58.100 0.017 0.000 1.299 32 Y CB 0.886 39.356 38.460 0.017 0.000 1.249 32 Y HN 0.311 nan 8.280 nan 0.000 0.519 33 T N -1.885 112.758 114.554 0.149 0.000 2.788 33 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 33 T C 1.168 175.921 174.700 0.089 0.000 1.007 33 T CA -0.761 61.392 62.100 0.088 0.000 1.005 33 T CB 0.816 69.719 68.868 0.058 0.000 1.012 33 T HN 0.432 nan 8.240 nan 0.000 0.530 34 V N 1.407 121.353 119.914 0.054 0.000 2.343 34 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 34 V C 3.004 179.113 176.094 0.025 0.000 1.051 34 V CA 2.261 64.583 62.300 0.036 0.000 1.036 34 V CB -1.178 30.655 31.823 0.017 0.000 0.654 34 V HN 0.996 nan 8.190 nan 0.000 0.451 35 Q N 0.579 120.395 119.800 0.027 0.000 2.061 35 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 35 Q C 2.152 178.170 176.000 0.030 0.000 0.984 35 Q CA 2.160 57.976 55.803 0.021 0.000 0.846 35 Q CB -0.401 28.350 28.738 0.022 0.000 0.902 35 Q HN 0.699 nan 8.270 nan 0.000 0.421 36 Q N -0.614 119.222 119.800 0.060 0.000 2.172 36 Q HA -0.000 4.339 4.340 -0.000 0.000 0.200 36 Q C 2.109 178.124 176.000 0.025 0.000 0.964 36 Q CA 1.289 57.138 55.803 0.077 0.000 0.855 36 Q CB 0.014 28.866 28.738 0.190 0.000 0.918 36 Q HN 0.472 nan 8.270 nan 0.000 0.444 37 I N 0.349 120.935 120.570 0.027 0.000 2.315 37 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 37 I C 2.328 178.432 176.117 -0.022 0.000 1.117 37 I CA 0.795 62.085 61.300 -0.018 0.000 1.404 37 I CB -0.290 37.720 38.000 0.016 0.000 1.071 37 I HN 0.155 nan 8.210 nan 0.000 0.419 38 A N 1.002 123.816 122.820 -0.011 0.000 1.902 38 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 38 A C 2.013 179.586 177.584 -0.018 0.000 1.181 38 A CA 2.240 54.266 52.037 -0.020 0.000 0.623 38 A CB -0.857 18.128 19.000 -0.026 0.000 0.818 38 A HN 0.416 nan 8.150 nan 0.000 0.443 39 N N 0.052 118.744 118.700 -0.014 0.000 2.188 39 N HA 0.006 4.745 4.740 -0.000 0.000 0.184 39 N C 1.796 177.291 175.510 -0.025 0.000 1.018 39 N CA 1.317 54.358 53.050 -0.014 0.000 0.858 39 N CB -0.283 38.201 38.487 -0.005 0.000 0.989 39 N HN 0.465 nan 8.380 nan 0.000 0.426 40 A N 0.247 123.040 122.820 -0.044 0.000 1.969 40 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 40 A C 1.852 179.404 177.584 -0.055 0.000 1.169 40 A CA 1.032 53.028 52.037 -0.067 0.000 0.635 40 A CB -0.375 18.545 19.000 -0.132 0.000 0.810 40 A HN 0.231 nan 8.150 nan 0.000 0.445 41 L N -2.008 119.190 121.223 -0.042 0.000 2.513 41 L HA 0.256 4.596 4.340 -0.000 0.000 0.222 41 L C 1.534 178.401 176.870 -0.005 0.000 1.096 41 L CA 0.497 55.323 54.840 -0.024 0.000 0.857 41 L CB -0.121 41.939 42.059 0.001 0.000 1.026 41 L HN 0.548 nan 8.230 nan 0.000 0.469 42 G N 1.570 110.364 108.800 -0.009 0.000 2.160 42 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 42 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 42 G C 0.092 174.990 174.900 -0.003 0.000 1.022 42 G CA 0.318 45.414 45.100 -0.007 0.000 0.741 42 G HN 0.267 nan 8.290 nan 0.000 0.508 43 V N -2.855 117.056 119.914 -0.006 0.000 3.181 43 V HA 0.985 5.104 4.120 -0.000 0.000 0.314 43 V C 0.765 176.831 176.094 -0.046 0.000 1.173 43 V CA 0.005 62.292 62.300 -0.022 0.000 1.052 43 V CB 1.468 33.280 31.823 -0.020 0.000 1.123 43 V HN 1.411 nan 8.190 nan 0.000 0.454 44 S N -0.772 114.884 115.700 -0.072 0.000 2.652 44 S HA 0.373 4.842 4.470 -0.000 0.000 0.270 44 S C 0.659 175.202 174.600 -0.096 0.000 1.243 44 S CA 0.052 58.209 58.200 -0.072 0.000 0.999 44 S CB 0.968 64.127 63.200 -0.069 0.000 0.973 44 S HN 0.810 nan 8.310 nan 0.000 0.544 45 E N 0.589 120.747 120.200 -0.070 0.000 2.153 45 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 45 E C 2.186 178.729 176.600 -0.094 0.000 0.988 45 E CA 0.836 57.195 56.400 -0.068 0.000 0.811 45 E CB -0.117 29.560 29.700 -0.039 0.000 0.746 45 E HN 0.584 nan 8.360 nan 0.000 0.466 46 R N 0.834 121.275 120.500 -0.098 0.000 2.073 46 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 46 R C 2.336 178.524 176.300 -0.187 0.000 1.134 46 R CA 0.904 56.939 56.100 -0.109 0.000 0.952 46 R CB -0.056 30.195 30.300 -0.083 0.000 0.850 46 R HN -0.047 nan 8.270 nan 0.000 0.433 47 K N 0.494 120.733 120.400 -0.268 0.000 2.032 47 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 47 K C 2.135 178.232 176.600 -0.838 0.000 1.048 47 K CA 1.258 57.222 56.287 -0.539 0.000 0.927 47 K CB -0.421 31.764 32.500 -0.525 0.000 0.712 47 K HN 0.072 nan 8.250 nan 0.000 0.441 48 V N 1.578 121.191 119.914 -0.501 0.000 2.343 48 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 48 V C 2.473 178.494 176.094 -0.121 0.000 1.051 48 V CA 1.621 63.757 62.300 -0.274 0.000 1.036 48 V CB -0.479 31.291 31.823 -0.088 0.000 0.654 48 V HN 0.309 nan 8.190 nan 0.000 0.451 49 R N -0.081 120.354 120.500 -0.110 0.000 2.081 49 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 49 R C 2.552 178.843 176.300 -0.015 0.000 1.131 49 R CA 1.559 57.636 56.100 -0.038 0.000 0.960 49 R CB -0.409 29.868 30.300 -0.038 0.000 0.856 49 R HN 0.484 nan 8.270 nan 0.000 0.436 50 R N -0.290 120.167 120.500 -0.072 0.000 2.091 50 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 50 R C 2.177 178.561 176.300 0.140 0.000 1.136 50 R CA 1.624 57.722 56.100 -0.003 0.000 0.959 50 R CB -0.380 29.886 30.300 -0.057 0.000 0.856 50 R HN 0.250 nan 8.270 nan 0.000 0.437 51 Y N 0.758 121.065 120.300 0.012 0.000 2.181 51 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 51 Y C 2.099 178.071 175.900 0.119 0.000 1.146 51 Y CA 0.698 58.799 58.100 0.003 0.000 1.164 51 Y CB -0.611 37.807 38.460 -0.070 0.000 0.982 51 Y HN 0.029 nan 8.280 nan 0.000 0.515 52 L N 0.337 121.728 121.223 0.281 0.000 2.478 52 L HA -0.088 4.252 4.340 -0.000 0.000 0.223 52 L C 1.635 178.602 176.870 0.162 0.000 1.140 52 L CA 0.992 55.985 54.840 0.254 0.000 0.842 52 L CB -0.493 41.660 42.059 0.157 0.000 0.953 52 L HN 0.320 nan 8.230 nan 0.000 0.452 53 E N -0.751 119.534 120.200 0.142 0.000 2.403 53 E HA 0.114 4.464 4.350 -0.000 0.000 0.188 53 E C 0.347 177.004 176.600 0.096 0.000 1.056 53 E CA -0.183 56.269 56.400 0.087 0.000 0.892 53 E CB 0.341 30.078 29.700 0.061 0.000 1.049 53 E HN 0.203 nan 8.360 nan 0.000 0.465 54 S N 0.000 115.800 115.700 0.167 0.000 2.498 54 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 54 S CA 0.000 58.296 58.200 0.160 0.000 1.107 54 S CB 0.000 63.335 63.200 0.225 0.000 0.593 54 S HN 0.000 nan 8.310 nan 0.000 0.517