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_G DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 4.155 124.067 119.914 -0.004 0.000 2.343 2 V HA -0.061 4.059 4.120 0.000 0.000 0.247 2 V C 0.743 176.834 176.094 -0.005 0.000 1.051 2 V CA 1.557 63.854 62.300 -0.006 0.000 1.036 2 V CB -0.240 31.578 31.823 -0.008 0.000 0.654 2 V HN 0.665 nan 8.190 nan 0.000 0.451 3 I N 0.140 120.709 120.570 -0.003 0.000 2.439 3 I HA 0.587 4.757 4.170 0.000 0.000 0.283 3 I C -0.030 176.088 176.117 0.002 0.000 1.023 3 I CA -0.322 60.977 61.300 -0.001 0.000 1.100 3 I CB 1.423 39.422 38.000 -0.001 0.000 1.238 3 I HN 0.111 nan 8.210 nan 0.000 0.445 4 A N 4.102 126.924 122.820 0.002 0.000 2.256 4 A HA 0.508 4.828 4.320 0.000 0.000 0.318 4 A C 1.167 178.754 177.584 0.006 0.000 1.103 4 A CA -0.296 51.743 52.037 0.004 0.000 0.860 4 A CB 0.653 19.655 19.000 0.003 0.000 1.182 4 A HN 0.706 nan 8.150 nan 0.000 0.501 5 T N 0.463 115.021 114.554 0.006 0.000 2.759 5 T HA -0.128 4.222 4.350 0.000 0.000 0.269 5 T C 0.946 175.651 174.700 0.007 0.000 1.042 5 T CA 2.116 64.220 62.100 0.008 0.000 1.140 5 T CB -0.329 68.543 68.868 0.008 0.000 0.864 5 T HN 0.663 nan 8.240 nan 0.000 0.455 6 D N 1.070 121.473 120.400 0.006 0.000 2.350 6 D HA -0.046 4.594 4.640 0.000 0.000 0.216 6 D C 1.515 177.818 176.300 0.005 0.000 0.968 6 D CA 0.650 54.653 54.000 0.005 0.000 0.894 6 D CB -0.217 40.585 40.800 0.004 0.000 0.909 6 D HN 0.379 nan 8.370 nan 0.000 0.520 7 D N -0.490 119.913 120.400 0.005 0.000 2.333 7 D HA 0.053 4.693 4.640 0.000 0.000 0.208 7 D C 2.015 178.319 176.300 0.007 0.000 0.984 7 D CA 0.186 54.188 54.000 0.004 0.000 0.873 7 D CB 0.513 41.314 40.800 0.003 0.000 0.935 7 D HN 0.276 nan 8.370 nan 0.000 0.521 8 L N 0.053 121.282 121.223 0.010 0.000 2.425 8 L HA 0.193 4.533 4.340 0.000 0.000 0.215 8 L C 0.744 177.623 176.870 0.015 0.000 1.065 8 L CA 0.267 55.116 54.840 0.015 0.000 0.842 8 L CB 0.308 42.378 42.059 0.017 0.000 1.033 8 L HN -0.049 nan 8.230 nan 0.000 0.474 9 E N -0.436 119.772 120.200 0.013 0.000 2.413 9 E HA 0.520 4.870 4.350 0.000 0.000 0.277 9 E C -1.140 175.465 176.600 0.009 0.000 0.958 9 E CA -0.791 55.617 56.400 0.012 0.000 0.779 9 E CB 2.188 31.896 29.700 0.014 0.000 1.278 9 E HN -0.059 nan 8.360 nan 0.000 0.456 10 T N -1.540 113.020 114.554 0.009 0.000 2.883 10 T HA 0.408 4.758 4.350 0.000 0.000 0.296 10 T C -0.096 174.608 174.700 0.007 0.000 1.117 10 T CA -0.793 61.311 62.100 0.007 0.000 1.006 10 T CB 1.333 70.205 68.868 0.006 0.000 1.191 10 T HN 0.367 nan 8.240 nan 0.000 0.508 11 T N 1.535 116.093 114.554 0.006 0.000 2.905 11 T HA 0.102 4.452 4.350 0.000 0.000 0.299 11 T C 0.708 175.412 174.700 0.006 0.000 1.024 11 T CA -0.143 61.961 62.100 0.006 0.000 1.151 11 T CB -0.372 68.499 68.868 0.005 0.000 0.987 11 T HN 0.943 nan 8.240 nan 0.000 0.535 12 C N 8.355 127.659 119.300 0.006 0.000 2.629 12 C HA 0.249 4.709 4.460 0.000 0.000 0.410 12 C C -0.478 174.515 174.990 0.005 0.000 1.339 12 C CA -1.859 57.162 59.018 0.006 0.000 1.810 12 C CB -0.016 27.728 27.740 0.006 0.000 2.549 12 C HN 0.687 nan 8.230 nan 0.000 0.589 13 P HA -0.036 nan 4.420 nan 0.000 0.225 13 P C 0.768 178.071 177.300 0.004 0.000 1.156 13 P CA 1.314 64.416 63.100 0.004 0.000 0.787 13 P CB 0.125 31.827 31.700 0.004 0.000 0.802 14 N N 0.515 119.218 118.700 0.004 0.000 2.173 14 N HA -0.084 4.656 4.740 0.000 0.000 0.184 14 N C 1.782 177.295 175.510 0.004 0.000 1.025 14 N CA 1.601 54.654 53.050 0.004 0.000 0.852 14 N CB -1.134 37.356 38.487 0.004 0.000 0.998 14 N HN 0.335 nan 8.380 nan 0.000 0.427 15 C N -0.844 118.458 119.300 0.004 0.000 2.906 15 C HA 0.404 4.865 4.460 0.000 0.000 0.274 15 C C 0.363 175.355 174.990 0.004 0.000 1.257 15 C CA -0.797 58.223 59.018 0.004 0.000 1.695 15 C CB -1.068 26.675 27.740 0.004 0.000 1.958 15 C HN 0.296 nan 8.230 nan 0.000 0.619 16 N N 1.248 119.950 118.700 0.004 0.000 2.725 16 N HA -0.170 4.570 4.740 0.000 0.000 0.249 16 N C 1.088 176.600 175.510 0.004 0.000 1.103 16 N CA 1.665 54.717 53.050 0.003 0.000 0.707 16 N CB -1.568 36.921 38.487 0.003 0.000 1.043 16 N HN 1.383 nan 8.380 nan 0.000 0.553 17 G N -1.862 106.940 108.800 0.004 0.000 2.195 17 G HA2 -0.371 3.589 3.960 0.000 0.000 0.246 17 G HA3 -0.371 3.589 3.960 0.000 0.000 0.246 17 G C 1.019 175.922 174.900 0.004 0.000 0.984 17 G CA 1.298 46.401 45.100 0.004 0.000 0.633 17 G HN 1.051 nan 8.290 nan 0.000 0.525 18 S N -0.077 115.625 115.700 0.004 0.000 2.402 18 S HA 0.320 4.790 4.470 0.000 0.000 0.229 18 S C 2.583 177.185 174.600 0.004 0.000 1.021 18 S CA 1.940 60.142 58.200 0.004 0.000 0.974 18 S CB -0.263 62.939 63.200 0.003 0.000 0.800 18 S HN 2.475 nan 8.310 nan 0.000 0.484 19 G N 0.899 109.702 108.800 0.004 0.000 2.176 19 G HA2 -0.189 3.772 3.960 0.000 0.000 0.253 19 G HA3 -0.189 3.772 3.960 0.000 0.000 0.253 19 G C 0.080 174.982 174.900 0.004 0.000 0.979 19 G CA 0.119 45.222 45.100 0.005 0.000 0.641 19 G HN 0.582 nan 8.290 nan 0.000 0.530 20 R N 0.170 120.673 120.500 0.004 0.000 2.803 20 R HA 0.681 5.021 4.340 0.000 0.000 0.276 20 R C -0.453 175.849 176.300 0.003 0.000 0.978 20 R CA -0.812 55.291 56.100 0.004 0.000 0.939 20 R CB 1.570 31.872 30.300 0.003 0.000 1.179 20 R HN 0.394 nan 8.270 nan 0.000 0.472 21 E N 1.918 122.120 120.200 0.003 0.000 3.935 21 E HA 0.089 4.439 4.350 0.000 0.000 0.226 21 E C -0.774 175.827 176.600 0.003 0.000 1.220 21 E CA -0.220 56.182 56.400 0.003 0.000 1.226 21 E CB 0.503 30.205 29.700 0.003 0.000 1.237 21 E HN 0.302 nan 8.360 nan 0.000 0.417 22 E N 1.878 122.080 120.200 0.002 0.000 2.975 22 E HA -0.103 4.247 4.350 0.000 0.000 0.269 22 E C -1.660 174.941 176.600 0.002 0.000 0.905 22 E CA -0.154 56.247 56.400 0.002 0.000 0.967 22 E CB 0.397 30.098 29.700 0.002 0.000 0.925 22 E HN 0.424 nan 8.360 nan 0.000 0.507 23 P HA 0.177 nan 4.420 nan 0.000 0.254 23 P C -0.318 176.983 177.300 0.002 0.000 1.494 23 P CA 0.191 63.292 63.100 0.002 0.000 0.961 23 P CB 0.672 32.373 31.700 0.002 0.000 1.493 24 E N 1.090 121.291 120.200 0.002 0.000 2.320 24 E HA 0.431 4.781 4.350 0.000 0.000 0.264 24 E C -2.729 173.872 176.600 0.003 0.000 0.923 24 E CA -2.542 53.859 56.400 0.003 0.000 0.796 24 E CB 1.254 30.956 29.700 0.003 0.000 1.262 24 E HN 0.038 nan 8.360 nan 0.000 0.428 25 P HA 0.026 nan 4.420 nan 0.000 0.271 25 P C 0.207 177.509 177.300 0.004 0.000 1.218 25 P CA -0.365 62.737 63.100 0.004 0.000 0.780 25 P CB 0.508 32.211 31.700 0.004 0.000 0.901 26 C N 6.265 125.568 119.300 0.005 0.000 2.592 26 C HA 0.084 4.544 4.460 0.000 0.000 0.408 26 C C -0.558 174.435 174.990 0.005 0.000 1.436 26 C CA -1.220 57.801 59.018 0.005 0.000 1.595 26 C CB -0.961 26.782 27.740 0.005 0.000 2.487 26 C HN 0.484 nan 8.230 nan 0.000 0.610 27 P HA -0.113 nan 4.420 nan 0.000 0.225 27 P C 1.166 178.471 177.300 0.007 0.000 1.148 27 P CA 1.366 64.470 63.100 0.006 0.000 0.779 27 P CB 0.028 31.732 31.700 0.005 0.000 0.780 28 K N 0.357 120.761 120.400 0.007 0.000 2.186 28 K HA -0.038 4.282 4.320 0.000 0.000 0.202 28 K C 1.663 178.269 176.600 0.009 0.000 1.052 28 K CA 1.433 57.725 56.287 0.008 0.000 0.965 28 K CB -0.062 32.442 32.500 0.007 0.000 0.746 28 K HN 0.236 nan 8.250 nan 0.000 0.457 29 C N -0.705 118.600 119.300 0.009 0.000 3.183 29 C HA 0.411 4.871 4.460 0.000 0.000 0.285 29 C C 0.744 175.740 174.990 0.009 0.000 1.313 29 C CA -0.722 58.301 59.018 0.009 0.000 1.711 29 C CB -0.627 27.118 27.740 0.009 0.000 2.135 29 C HN 0.558 nan 8.230 nan 0.000 0.651 30 L N 1.466 122.694 121.223 0.008 0.000 3.865 30 L HA -0.050 4.290 4.340 0.000 0.000 0.408 30 L C 1.186 178.060 176.870 0.007 0.000 1.209 30 L CA 1.412 56.257 54.840 0.008 0.000 0.940 30 L CB -1.479 40.586 42.059 0.009 0.000 1.971 30 L HN 1.447 nan 8.230 nan 0.000 0.899 31 G N -1.663 107.141 108.800 0.007 0.000 2.176 31 G HA2 -0.367 3.593 3.960 0.000 0.000 0.253 31 G HA3 -0.367 3.593 3.960 0.000 0.000 0.253 31 G C 1.019 175.922 174.900 0.006 0.000 0.979 31 G CA 0.453 45.557 45.100 0.006 0.000 0.641 31 G HN 0.546 nan 8.290 nan 0.000 0.530 32 K N 0.028 120.432 120.400 0.007 0.000 2.228 32 K HA 0.332 4.652 4.320 0.000 0.000 0.202 32 K C 2.117 178.721 176.600 0.007 0.000 1.051 32 K CA 0.799 57.091 56.287 0.008 0.000 0.960 32 K CB -0.060 32.446 32.500 0.009 0.000 0.743 32 K HN 1.315 nan 8.250 nan 0.000 0.458 33 G N 1.326 110.130 108.800 0.007 0.000 2.179 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 33 G C 0.155 175.059 174.900 0.007 0.000 0.977 33 G CA 0.431 45.535 45.100 0.006 0.000 0.641 33 G HN 0.280 nan 8.290 nan 0.000 0.533 34 V N -1.379 118.540 119.914 0.008 0.000 3.040 34 V HA 0.917 5.037 4.120 0.000 0.000 0.312 34 V C 0.119 176.219 176.094 0.011 0.000 1.115 34 V CA -1.021 61.284 62.300 0.009 0.000 0.998 34 V CB 2.150 33.978 31.823 0.010 0.000 1.042 34 V HN 1.107 nan 8.190 nan 0.000 0.433 35 I N 0.064 120.640 120.570 0.011 0.000 2.846 35 I HA 0.685 4.856 4.170 0.000 0.000 0.307 35 I C -0.573 175.552 176.117 0.014 0.000 1.053 35 I CA -1.178 60.130 61.300 0.013 0.000 1.050 35 I CB 2.091 40.098 38.000 0.011 0.000 1.239 35 I HN 0.617 nan 8.210 nan 0.000 0.439 36 L N 2.672 123.905 121.223 0.017 0.000 2.417 36 L HA 0.344 4.684 4.340 0.000 0.000 0.268 36 L C 0.947 177.826 176.870 0.015 0.000 1.158 36 L CA -0.296 54.556 54.840 0.019 0.000 0.819 36 L CB 1.100 43.175 42.059 0.027 0.000 1.112 36 L HN 0.856 nan 8.230 nan 0.000 0.458 37 T N -1.225 113.338 114.554 0.015 0.000 2.852 37 T HA 0.419 4.769 4.350 0.000 0.000 0.281 37 T C 1.098 175.805 174.700 0.011 0.000 0.993 37 T CA -0.154 61.952 62.100 0.010 0.000 0.933 37 T CB 1.325 70.198 68.868 0.008 0.000 1.187 37 T HN 0.600 nan 8.240 nan 0.000 0.559 38 A N -0.057 122.767 122.820 0.005 0.000 1.902 38 A HA -0.072 4.248 4.320 0.000 0.000 0.217 38 A C 2.411 179.999 177.584 0.006 0.000 1.181 38 A CA 1.985 54.023 52.037 0.002 0.000 0.623 38 A CB -1.333 17.665 19.000 -0.004 0.000 0.818 38 A HN 0.863 nan 8.150 nan 0.000 0.443 39 Q N -0.011 119.792 119.800 0.005 0.000 2.050 39 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 39 Q C 1.945 177.957 176.000 0.020 0.000 0.980 39 Q CA 2.322 58.130 55.803 0.007 0.000 0.840 39 Q CB -1.053 27.686 28.738 0.002 0.000 0.898 39 Q HN 0.477 nan 8.270 nan 0.000 0.424 40 G N -0.607 108.207 108.800 0.024 0.000 2.422 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 40 G C 1.569 176.501 174.900 0.052 0.000 1.146 40 G CA 0.983 46.104 45.100 0.035 0.000 0.769 40 G HN 0.457 nan 8.290 nan 0.000 0.547 41 S N -0.202 115.526 115.700 0.047 0.000 2.368 41 S HA -0.102 4.368 4.470 0.000 0.000 0.224 41 S C 2.506 177.161 174.600 0.091 0.000 1.029 41 S CA 2.104 60.342 58.200 0.063 0.000 0.988 41 S CB -0.582 62.640 63.200 0.037 0.000 0.838 41 S HN 0.338 nan 8.310 nan 0.000 0.462 42 T N 2.802 117.393 114.554 0.061 0.000 2.684 42 T HA -0.017 4.333 4.350 0.000 0.000 0.267 42 T C 1.693 176.476 174.700 0.138 0.000 1.036 42 T CA 1.630 63.773 62.100 0.071 0.000 1.148 42 T CB -0.388 68.492 68.868 0.020 0.000 0.863 42 T HN 0.330 nan 8.240 nan 0.000 0.436 43 L N 0.032 121.323 121.223 0.114 0.000 2.044 43 L HA 0.003 4.344 4.340 0.000 0.000 0.205 43 L C 2.439 179.435 176.870 0.210 0.000 1.075 43 L CA 0.671 55.605 54.840 0.155 0.000 0.747 43 L CB -0.530 41.586 42.059 0.095 0.000 0.903 43 L HN 0.201 nan 8.230 nan 0.000 0.435 44 L N -0.622 120.691 121.223 0.149 0.000 2.017 44 L HA -0.271 4.069 4.340 0.000 0.000 0.208 44 L C 2.720 179.669 176.870 0.132 0.000 1.073 44 L CA 1.838 56.749 54.840 0.118 0.000 0.745 44 L CB -0.876 41.234 42.059 0.087 0.000 0.894 44 L HN 0.292 nan 8.230 nan 0.000 0.432 45 H N -1.373 117.749 119.070 0.087 0.000 2.352 45 H HA -0.259 4.297 4.556 0.000 0.000 0.299 45 H C 2.139 177.532 175.328 0.109 0.000 1.097 45 H CA 2.278 58.371 56.048 0.076 0.000 1.311 45 H CB -0.254 29.553 29.762 0.075 0.000 1.377 45 H HN 0.462 nan 8.280 nan 0.000 0.504 46 F N 1.361 121.404 119.950 0.156 0.000 2.075 46 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 46 F C 2.347 178.210 175.800 0.106 0.000 1.113 46 F CA 1.213 59.306 58.000 0.155 0.000 1.218 46 F CB -0.515 38.563 39.000 0.130 0.000 0.984 46 F HN 0.047 nan 8.300 nan 0.000 0.472 47 I N 0.770 121.306 120.570 -0.058 0.000 2.142 47 I HA -0.262 3.908 4.170 0.000 0.000 0.240 47 I C 2.345 178.323 176.117 -0.232 0.000 1.078 47 I CA 1.434 62.612 61.300 -0.204 0.000 1.343 47 I CB -1.500 36.488 38.000 -0.020 0.000 1.046 47 I HN 0.198 nan 8.210 nan 0.000 0.405 48 K N 0.779 121.075 120.400 -0.173 0.000 2.044 48 K HA -0.262 4.058 4.320 0.000 0.000 0.210 48 K C 2.163 178.535 176.600 -0.381 0.000 1.049 48 K CA 1.857 58.020 56.287 -0.208 0.000 0.927 48 K CB -0.227 32.180 32.500 -0.155 0.000 0.713 48 K HN 0.211 nan 8.250 nan 0.000 0.443 49 K N 0.278 120.404 120.400 -0.457 0.000 2.044 49 K HA -0.205 4.116 4.320 0.000 0.000 0.210 49 K C 1.890 178.008 176.600 -0.804 0.000 1.049 49 K CA 1.616 57.541 56.287 -0.603 0.000 0.927 49 K CB -0.036 32.136 32.500 -0.547 0.000 0.713 49 K HN 0.350 nan 8.250 nan 0.000 0.443 50 H N -0.863 117.865 119.070 -0.571 0.000 2.544 50 H HA 0.085 4.641 4.556 0.000 0.000 0.269 50 H C 1.885 176.966 175.328 -0.412 0.000 0.970 50 H CA 1.032 56.786 56.048 -0.491 0.000 1.219 50 H CB 0.476 29.906 29.762 -0.554 0.000 1.421 50 H HN 0.257 nan 8.280 nan 0.000 0.555 51 I N -1.277 119.101 120.570 -0.320 0.000 3.194 51 I HA 0.018 4.188 4.170 0.000 0.000 0.271 51 I C 0.012 176.064 176.117 -0.109 0.000 1.150 51 I CA 0.242 61.439 61.300 -0.171 0.000 1.440 51 I CB 0.391 38.325 38.000 -0.110 0.000 1.276 51 I HN 0.185 nan 8.210 nan 0.000 0.457 52 H N 0.000 119.016 119.070 -0.091 0.000 2.539 52 H HA 0.000 4.556 4.556 0.000 0.000 0.296 52 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 52 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 52 H HN 0.000 nan 8.280 nan 0.000 0.496