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 3ld0_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 4.172 124.084 119.914 -0.004 0.000 2.282 2 V HA -0.125 3.993 4.120 -0.002 0.000 0.249 2 V C 0.799 176.889 176.094 -0.006 0.000 1.057 2 V CA 1.735 64.031 62.300 -0.006 0.000 1.032 2 V CB -0.329 31.489 31.823 -0.009 0.000 0.645 2 V HN 0.678 nan 8.190 nan 0.000 0.447 3 I N -0.173 120.395 120.570 -0.004 0.000 2.439 3 I HA 0.599 4.768 4.170 -0.002 0.000 0.285 3 I C -0.147 175.970 176.117 0.001 0.000 1.021 3 I CA -0.337 60.962 61.300 -0.002 0.000 1.091 3 I CB 1.519 39.518 38.000 -0.002 0.000 1.242 3 I HN 0.123 nan 8.210 nan 0.000 0.439 4 A N 4.096 126.917 122.820 0.001 0.000 2.269 4 A HA 0.533 4.851 4.320 -0.002 0.000 0.319 4 A C 1.116 178.702 177.584 0.005 0.000 1.110 4 A CA -0.327 51.712 52.037 0.003 0.000 0.847 4 A CB 0.861 19.862 19.000 0.002 0.000 1.161 4 A HN 0.731 nan 8.150 nan 0.000 0.497 5 T N 0.605 115.162 114.554 0.005 0.000 2.653 5 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 5 T C 1.065 175.769 174.700 0.006 0.000 1.035 5 T CA 2.405 64.510 62.100 0.007 0.000 1.154 5 T CB -0.398 68.474 68.868 0.007 0.000 0.862 5 T HN 0.713 nan 8.240 nan 0.000 0.441 6 D N 0.897 121.300 120.400 0.005 0.000 2.309 6 D HA -0.064 4.574 4.640 -0.002 0.000 0.212 6 D C 1.670 177.973 176.300 0.004 0.000 0.968 6 D CA 0.705 54.707 54.000 0.004 0.000 0.882 6 D CB -0.276 40.526 40.800 0.003 0.000 0.918 6 D HN 0.375 nan 8.370 nan 0.000 0.503 7 D N -0.757 119.645 120.400 0.004 0.000 2.323 7 D HA 0.051 4.690 4.640 -0.002 0.000 0.209 7 D C 1.935 178.238 176.300 0.006 0.000 0.973 7 D CA 0.229 54.231 54.000 0.003 0.000 0.874 7 D CB 0.444 41.245 40.800 0.001 0.000 0.930 7 D HN 0.282 nan 8.370 nan 0.000 0.521 8 L N 0.001 121.229 121.223 0.009 0.000 2.425 8 L HA 0.192 4.531 4.340 -0.002 0.000 0.215 8 L C 0.808 177.687 176.870 0.014 0.000 1.065 8 L CA 0.237 55.085 54.840 0.013 0.000 0.842 8 L CB 0.332 42.401 42.059 0.015 0.000 1.033 8 L HN -0.053 nan 8.230 nan 0.000 0.474 9 E N -0.429 119.778 120.200 0.011 0.000 2.413 9 E HA 0.549 4.898 4.350 -0.002 0.000 0.277 9 E C -1.136 175.469 176.600 0.008 0.000 0.958 9 E CA -0.783 55.623 56.400 0.011 0.000 0.779 9 E CB 2.262 31.969 29.700 0.012 0.000 1.278 9 E HN -0.064 nan 8.360 nan 0.000 0.456 10 T N -1.689 112.870 114.554 0.008 0.000 2.864 10 T HA 0.397 4.746 4.350 -0.002 0.000 0.299 10 T C -0.164 174.539 174.700 0.006 0.000 1.166 10 T CA -0.815 61.289 62.100 0.006 0.000 1.007 10 T CB 1.278 70.149 68.868 0.005 0.000 1.219 10 T HN 0.378 nan 8.240 nan 0.000 0.506 11 T N 1.486 116.043 114.554 0.005 0.000 2.933 11 T HA 0.120 4.469 4.350 -0.002 0.000 0.306 11 T C 0.739 175.442 174.700 0.005 0.000 1.045 11 T CA -0.205 61.898 62.100 0.005 0.000 1.143 11 T CB -0.244 68.626 68.868 0.004 0.000 1.003 11 T HN 0.960 nan 8.240 nan 0.000 0.540 12 C N 8.091 127.394 119.300 0.005 0.000 2.627 12 C HA 0.225 4.683 4.460 -0.002 0.000 0.404 12 C C -0.377 174.615 174.990 0.004 0.000 1.340 12 C CA -1.855 57.166 59.018 0.005 0.000 1.758 12 C CB -0.070 27.674 27.740 0.006 0.000 2.501 12 C HN 0.689 nan 8.230 nan 0.000 0.588 13 P HA -0.098 nan 4.420 nan 0.000 0.221 13 P C 1.052 178.354 177.300 0.003 0.000 1.150 13 P CA 1.457 64.559 63.100 0.003 0.000 0.800 13 P CB 0.056 31.758 31.700 0.003 0.000 0.787 14 N N 0.605 119.307 118.700 0.004 0.000 2.171 14 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 14 N C 1.607 177.119 175.510 0.003 0.000 1.021 14 N CA 1.637 54.689 53.050 0.004 0.000 0.854 14 N CB -0.613 37.876 38.487 0.004 0.000 0.994 14 N HN 0.211 nan 8.380 nan 0.000 0.426 15 C N -1.892 117.410 119.300 0.004 0.000 3.038 15 C HA 0.482 4.941 4.460 -0.002 0.000 0.279 15 C C 0.391 175.383 174.990 0.003 0.000 1.276 15 C CA -0.611 58.409 59.018 0.003 0.000 1.697 15 C CB -1.061 26.681 27.740 0.004 0.000 2.032 15 C HN 0.392 nan 8.230 nan 0.000 0.636 16 N N 1.235 119.937 118.700 0.003 0.000 2.741 16 N HA -0.161 4.578 4.740 -0.002 0.000 0.250 16 N C 1.037 176.549 175.510 0.003 0.000 1.115 16 N CA 1.709 54.761 53.050 0.003 0.000 0.724 16 N CB -1.653 36.835 38.487 0.003 0.000 1.090 16 N HN 1.471 nan 8.380 nan 0.000 0.558 17 G N -1.736 107.066 108.800 0.004 0.000 2.176 17 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.232 17 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.232 17 G C 0.904 175.807 174.900 0.004 0.000 0.986 17 G CA 1.286 46.388 45.100 0.004 0.000 0.643 17 G HN 1.079 nan 8.290 nan 0.000 0.522 18 S N -0.223 115.479 115.700 0.004 0.000 2.461 18 S HA 0.371 4.840 4.470 -0.002 0.000 0.228 18 S C 2.444 177.047 174.600 0.004 0.000 1.005 18 S CA 1.690 59.892 58.200 0.003 0.000 0.942 18 S CB -0.023 63.179 63.200 0.003 0.000 0.776 18 S HN 2.398 nan 8.310 nan 0.000 0.514 19 G N 1.171 109.973 108.800 0.004 0.000 2.179 19 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.260 19 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.260 19 G C 0.089 174.991 174.900 0.004 0.000 0.977 19 G CA 0.231 45.334 45.100 0.004 0.000 0.641 19 G HN 0.581 nan 8.290 nan 0.000 0.533 20 R N -0.009 120.493 120.500 0.004 0.000 2.803 20 R HA 0.695 5.034 4.340 -0.002 0.000 0.276 20 R C -0.347 175.955 176.300 0.003 0.000 0.978 20 R CA -0.795 55.306 56.100 0.003 0.000 0.939 20 R CB 1.516 31.818 30.300 0.003 0.000 1.179 20 R HN 0.380 nan 8.270 nan 0.000 0.472 21 E N 1.692 121.893 120.200 0.003 0.000 4.129 21 E HA 0.086 4.435 4.350 -0.002 0.000 0.222 21 E C -0.792 175.810 176.600 0.003 0.000 1.179 21 E CA -0.191 56.211 56.400 0.003 0.000 1.334 21 E CB 0.467 30.169 29.700 0.003 0.000 1.202 21 E HN 0.311 nan 8.360 nan 0.000 0.428 22 E N 1.820 122.021 120.200 0.002 0.000 3.048 22 E HA -0.118 4.230 4.350 -0.002 0.000 0.280 22 E C -1.614 174.988 176.600 0.002 0.000 0.905 22 E CA 0.005 56.406 56.400 0.002 0.000 0.977 22 E CB 0.370 30.071 29.700 0.002 0.000 0.954 22 E HN 0.422 nan 8.360 nan 0.000 0.500 23 P HA 0.151 nan 4.420 nan 0.000 0.253 23 P C -0.287 177.015 177.300 0.002 0.000 1.459 23 P CA 0.231 63.332 63.100 0.002 0.000 0.908 23 P CB 0.682 32.383 31.700 0.002 0.000 1.470 24 E N 1.151 121.353 120.200 0.002 0.000 2.281 24 E HA 0.439 4.787 4.350 -0.002 0.000 0.262 24 E C -2.687 173.915 176.600 0.003 0.000 0.933 24 E CA -2.553 53.848 56.400 0.003 0.000 0.809 24 E CB 1.148 30.849 29.700 0.003 0.000 1.242 24 E HN 0.062 nan 8.360 nan 0.000 0.418 25 P HA 0.027 nan 4.420 nan 0.000 0.271 25 P C 0.167 177.469 177.300 0.004 0.000 1.218 25 P CA -0.360 62.742 63.100 0.004 0.000 0.780 25 P CB 0.519 32.221 31.700 0.004 0.000 0.901 26 C N 5.316 124.619 119.300 0.004 0.000 2.638 26 C HA 0.125 4.584 4.460 -0.002 0.000 0.410 26 C C -0.907 174.086 174.990 0.005 0.000 1.404 26 C CA -1.236 57.784 59.018 0.005 0.000 1.651 26 C CB -1.049 26.694 27.740 0.005 0.000 2.495 26 C HN 0.457 nan 8.230 nan 0.000 0.606 27 P HA -0.102 nan 4.420 nan 0.000 0.220 27 P C 1.348 178.652 177.300 0.007 0.000 1.148 27 P CA 1.405 64.509 63.100 0.006 0.000 0.803 27 P CB 0.005 31.708 31.700 0.005 0.000 0.782 28 K N -0.315 120.089 120.400 0.006 0.000 2.243 28 K HA -0.042 4.277 4.320 -0.002 0.000 0.201 28 K C 1.079 177.684 176.600 0.008 0.000 1.051 28 K CA 1.378 57.669 56.287 0.007 0.000 0.970 28 K CB -0.057 32.446 32.500 0.006 0.000 0.755 28 K HN 0.261 nan 8.250 nan 0.000 0.465 29 C N -1.133 118.172 119.300 0.008 0.000 3.525 29 C HA 0.414 4.873 4.460 -0.002 0.000 0.289 29 C C 0.512 175.507 174.990 0.009 0.000 1.496 29 C CA -0.891 58.133 59.018 0.009 0.000 1.804 29 C CB -0.741 27.003 27.740 0.008 0.000 2.708 29 C HN 0.470 nan 8.230 nan 0.000 0.642 30 L N 1.847 123.075 121.223 0.008 0.000 3.737 30 L HA -0.055 4.284 4.340 -0.002 0.000 0.418 30 L C 1.299 178.173 176.870 0.007 0.000 1.216 30 L CA 1.516 56.360 54.840 0.007 0.000 0.915 30 L CB -1.400 40.664 42.059 0.008 0.000 1.834 30 L HN 1.510 nan 8.230 nan 0.000 0.943 31 G N -1.585 107.219 108.800 0.006 0.000 2.179 31 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.260 31 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.260 31 G C 1.079 175.983 174.900 0.006 0.000 0.977 31 G CA 0.509 45.612 45.100 0.005 0.000 0.641 31 G HN 0.544 nan 8.290 nan 0.000 0.533 32 K N -0.064 120.340 120.400 0.007 0.000 2.296 32 K HA 0.320 4.639 4.320 -0.002 0.000 0.200 32 K C 2.144 178.748 176.600 0.007 0.000 1.048 32 K CA 0.830 57.121 56.287 0.007 0.000 0.966 32 K CB -0.122 32.383 32.500 0.009 0.000 0.754 32 K HN 1.302 nan 8.250 nan 0.000 0.466 33 G N 1.163 109.967 108.800 0.006 0.000 2.179 33 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 33 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 33 G C 0.135 175.038 174.900 0.006 0.000 0.977 33 G CA 0.460 45.563 45.100 0.006 0.000 0.641 33 G HN 0.271 nan 8.290 nan 0.000 0.533 34 V N -1.407 118.511 119.914 0.007 0.000 3.078 34 V HA 0.910 5.029 4.120 -0.002 0.000 0.311 34 V C 0.166 176.266 176.094 0.010 0.000 1.138 34 V CA -0.986 61.318 62.300 0.008 0.000 1.007 34 V CB 2.112 33.940 31.823 0.009 0.000 1.045 34 V HN 1.075 nan 8.190 nan 0.000 0.432 35 I N -0.139 120.437 120.570 0.010 0.000 3.067 35 I HA 0.709 4.878 4.170 -0.002 0.000 0.312 35 I C -0.733 175.391 176.117 0.013 0.000 1.073 35 I CA -1.250 60.057 61.300 0.011 0.000 1.016 35 I CB 2.147 40.153 38.000 0.010 0.000 1.227 35 I HN 0.589 nan 8.210 nan 0.000 0.456 36 L N 1.988 123.221 121.223 0.015 0.000 2.375 36 L HA 0.420 4.758 4.340 -0.002 0.000 0.271 36 L C 0.807 177.685 176.870 0.014 0.000 1.107 36 L CA -0.504 54.346 54.840 0.017 0.000 0.806 36 L CB 1.449 43.522 42.059 0.024 0.000 1.146 36 L HN 0.837 nan 8.230 nan 0.000 0.447 37 T N -1.272 113.290 114.554 0.013 0.000 2.810 37 T HA 0.388 4.737 4.350 -0.002 0.000 0.277 37 T C 1.126 175.831 174.700 0.009 0.000 0.973 37 T CA -0.117 61.988 62.100 0.008 0.000 0.949 37 T CB 1.335 70.207 68.868 0.007 0.000 1.075 37 T HN 0.613 nan 8.240 nan 0.000 0.537 38 A N -0.060 122.762 122.820 0.004 0.000 1.902 38 A HA -0.067 4.251 4.320 -0.002 0.000 0.217 38 A C 2.403 179.989 177.584 0.004 0.000 1.181 38 A CA 1.911 53.948 52.037 0.000 0.000 0.623 38 A CB -1.287 17.709 19.000 -0.006 0.000 0.818 38 A HN 0.854 nan 8.150 nan 0.000 0.443 39 Q N 0.009 119.811 119.800 0.003 0.000 2.084 39 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 39 Q C 1.933 177.944 176.000 0.018 0.000 0.978 39 Q CA 2.261 58.067 55.803 0.005 0.000 0.844 39 Q CB -1.011 27.728 28.738 0.000 0.000 0.898 39 Q HN 0.482 nan 8.270 nan 0.000 0.426 40 G N -0.683 108.130 108.800 0.021 0.000 2.408 40 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 40 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 40 G C 1.559 176.489 174.900 0.049 0.000 1.150 40 G CA 0.914 46.034 45.100 0.033 0.000 0.776 40 G HN 0.452 nan 8.290 nan 0.000 0.542 41 S N -0.133 115.593 115.700 0.043 0.000 2.383 41 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 41 S C 2.498 177.149 174.600 0.085 0.000 1.026 41 S CA 2.157 60.392 58.200 0.058 0.000 0.981 41 S CB -0.539 62.679 63.200 0.030 0.000 0.818 41 S HN 0.347 nan 8.310 nan 0.000 0.472 42 T N 2.697 117.287 114.554 0.059 0.000 2.708 42 T HA 0.024 4.373 4.350 -0.002 0.000 0.266 42 T C 1.732 176.516 174.700 0.140 0.000 1.037 42 T CA 1.498 63.640 62.100 0.070 0.000 1.146 42 T CB -0.401 68.479 68.868 0.019 0.000 0.865 42 T HN 0.306 nan 8.240 nan 0.000 0.435 43 L N 0.156 121.444 121.223 0.109 0.000 2.027 43 L HA -0.046 4.293 4.340 -0.002 0.000 0.206 43 L C 2.461 179.454 176.870 0.205 0.000 1.074 43 L CA 0.820 55.749 54.840 0.149 0.000 0.745 43 L CB -0.482 41.630 42.059 0.088 0.000 0.898 43 L HN 0.217 nan 8.230 nan 0.000 0.433 44 L N -0.718 120.593 121.223 0.146 0.000 2.017 44 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 44 L C 2.694 179.644 176.870 0.133 0.000 1.073 44 L CA 1.825 56.735 54.840 0.117 0.000 0.745 44 L CB -0.878 41.231 42.059 0.083 0.000 0.894 44 L HN 0.287 nan 8.230 nan 0.000 0.432 45 H N -1.298 117.821 119.070 0.081 0.000 2.319 45 H HA -0.274 4.281 4.556 -0.001 0.000 0.299 45 H C 2.157 177.547 175.328 0.104 0.000 1.092 45 H CA 2.415 58.505 56.048 0.070 0.000 1.302 45 H CB -0.313 29.492 29.762 0.073 0.000 1.373 45 H HN 0.454 nan 8.280 nan 0.000 0.497 46 F N 1.571 121.608 119.950 0.145 0.000 2.046 46 F HA -0.245 4.282 4.527 -0.001 0.000 0.297 46 F C 2.486 178.342 175.800 0.092 0.000 1.123 46 F CA 1.477 59.561 58.000 0.140 0.000 1.199 46 F CB -0.665 38.406 39.000 0.119 0.000 0.972 46 F HN 0.057 nan 8.300 nan 0.000 0.474 47 I N 0.816 121.346 120.570 -0.066 0.000 2.163 47 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 47 I C 2.350 178.324 176.117 -0.238 0.000 1.085 47 I CA 1.659 62.839 61.300 -0.201 0.000 1.347 47 I CB -1.505 36.489 38.000 -0.010 0.000 1.044 47 I HN 0.264 nan 8.210 nan 0.000 0.408 48 K N 0.661 120.945 120.400 -0.194 0.000 2.032 48 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 48 K C 2.168 178.494 176.600 -0.457 0.000 1.048 48 K CA 1.556 57.697 56.287 -0.244 0.000 0.927 48 K CB -0.202 32.188 32.500 -0.183 0.000 0.712 48 K HN 0.211 nan 8.250 nan 0.000 0.441 49 K N 0.285 120.367 120.400 -0.529 0.000 2.063 49 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 49 K C 1.809 177.853 176.600 -0.927 0.000 1.048 49 K CA 1.516 57.370 56.287 -0.723 0.000 0.928 49 K CB 0.014 32.150 32.500 -0.606 0.000 0.713 49 K HN 0.341 nan 8.250 nan 0.000 0.442 50 H N -1.002 117.704 119.070 -0.607 0.000 2.562 50 H HA 0.101 4.656 4.556 -0.002 0.000 0.267 50 H C 1.785 176.908 175.328 -0.342 0.000 0.959 50 H CA 0.893 56.656 56.048 -0.475 0.000 1.204 50 H CB 0.542 29.960 29.762 -0.572 0.000 1.430 50 H HN 0.237 nan 8.280 nan 0.000 0.545 51 I N -0.817 119.603 120.570 -0.251 0.000 3.616 51 I HA -0.042 4.126 4.170 -0.002 0.000 0.296 51 I C 0.054 176.145 176.117 -0.044 0.000 1.226 51 I CA 0.166 61.397 61.300 -0.116 0.000 1.394 51 I CB 0.222 38.166 38.000 -0.092 0.000 1.171 51 I HN 0.141 nan 8.210 nan 0.000 0.442 52 H N 1.747 120.760 119.070 -0.095 0.000 2.756 52 H HA -0.186 4.368 4.556 -0.002 0.000 0.315 52 H C -0.087 175.207 175.328 -0.057 0.000 1.210 52 H CA 0.865 56.863 56.048 -0.083 0.000 1.150 52 H CB -0.806 28.908 29.762 -0.079 0.000 1.463 52 H HN 0.499 nan 8.280 nan 0.000 0.427 53 E N 0.000 120.211 120.200 0.018 0.000 0.000 53 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 53 E CA 0.000 56.407 56.400 0.011 0.000 0.000 53 E CB 0.000 29.713 29.700 0.022 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000