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 1jy3_1_O DATA FIRST_RESID 64 DATA SEQUENCE RKPPDADGCL HADPDLGVLC PTGCKLQDTL VRQERPIRKS IEDLRNTVDS DATA SEQUENCE V 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 64 R HA 0.000 nan 4.340 nan 0.000 0.208 64 R C 0.000 176.301 176.300 0.001 0.000 0.893 64 R CA 0.000 56.100 56.100 0.001 0.000 0.921 64 R CB 0.000 30.300 30.300 0.001 0.000 0.687 65 K N 3.065 123.466 120.400 0.001 0.000 2.447 65 K HA 0.165 4.485 4.320 -0.000 0.000 0.281 65 K C -1.994 174.606 176.600 0.001 0.000 1.031 65 K CA -1.253 55.035 56.287 0.001 0.000 1.019 65 K CB 0.267 32.768 32.500 0.001 0.000 0.918 65 K HN 0.468 nan 8.250 nan 0.000 0.476 66 P HA -0.033 nan 4.420 nan 0.000 0.261 66 P C -2.304 174.997 177.300 0.002 0.000 1.173 66 P CA -0.676 62.425 63.100 0.001 0.000 0.760 66 P CB -0.090 31.611 31.700 0.001 0.000 0.783 67 P HA 0.216 nan 4.420 nan 0.000 0.276 67 P C -0.875 176.426 177.300 0.002 0.000 1.230 67 P CA 0.151 63.252 63.100 0.002 0.000 0.776 67 P CB 1.090 32.791 31.700 0.002 0.000 0.888 68 D N 0.880 121.282 120.400 0.003 0.000 2.481 68 D HA 0.655 5.295 4.640 -0.000 0.000 0.244 68 D C -0.643 175.659 176.300 0.003 0.000 1.057 68 D CA -0.218 53.783 54.000 0.003 0.000 0.848 68 D CB 2.616 43.418 40.800 0.004 0.000 1.388 68 D HN 0.488 nan 8.370 nan 0.000 0.475 69 A N 1.112 123.935 122.820 0.004 0.000 2.606 69 A HA 0.549 4.869 4.320 -0.000 0.000 0.293 69 A C -0.897 176.690 177.584 0.005 0.000 1.082 69 A CA -0.626 51.413 52.037 0.004 0.000 0.685 69 A CB 1.175 20.177 19.000 0.003 0.000 1.284 69 A HN 0.498 nan 8.150 nan 0.000 0.408 70 D N -0.829 119.574 120.400 0.005 0.000 3.012 70 D HA -0.139 4.501 4.640 -0.000 0.000 0.222 70 D C 0.562 176.867 176.300 0.008 0.000 1.167 70 D CA 2.025 56.028 54.000 0.006 0.000 0.854 70 D CB -1.499 39.305 40.800 0.006 0.000 1.107 70 D HN 1.202 nan 8.370 nan 0.000 0.421 71 G N -0.471 108.334 108.800 0.009 0.000 2.476 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.286 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.286 71 G C 0.451 175.359 174.900 0.013 0.000 1.177 71 G CA 0.098 45.205 45.100 0.012 0.000 0.870 71 G HN 0.717 nan 8.290 nan 0.000 0.528 72 C N 0.065 119.376 119.300 0.019 0.000 3.086 72 C HA 0.742 5.202 4.460 -0.000 0.000 0.311 72 C C -0.418 174.590 174.990 0.031 0.000 1.260 72 C CA -1.382 57.647 59.018 0.018 0.000 1.426 72 C CB 0.469 28.216 27.740 0.012 0.000 1.826 72 C HN 0.659 nan 8.230 nan 0.000 0.474 73 L N 3.315 124.552 121.223 0.024 0.000 2.265 73 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 73 L C 0.838 177.739 176.870 0.050 0.000 1.058 73 L CA -0.085 54.780 54.840 0.042 0.000 0.809 73 L CB 0.320 42.395 42.059 0.026 0.000 1.179 73 L HN 0.794 nan 8.230 nan 0.000 0.429 74 H N 2.423 121.493 119.070 -0.000 0.000 2.707 74 H HA 0.081 4.637 4.556 -0.000 0.000 0.359 74 H C 0.749 176.077 175.328 -0.000 0.000 1.113 74 H CA 0.426 56.474 56.048 -0.000 0.000 1.422 74 H CB 1.803 31.565 29.762 -0.000 0.000 1.443 74 H HN 0.809 nan 8.280 nan 0.000 0.591 75 A N 3.643 126.284 122.820 -0.299 0.000 1.978 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 75 A C 0.967 178.616 177.584 0.108 0.000 1.170 75 A CA 1.450 53.432 52.037 -0.091 0.000 0.636 75 A CB -0.194 18.702 19.000 -0.174 0.000 0.810 75 A HN 0.732 nan 8.150 nan 0.000 0.448 76 D N -0.558 120.080 120.400 0.397 0.000 2.347 76 D HA 0.216 4.855 4.640 -0.000 0.000 0.235 76 D C -1.492 174.898 176.300 0.150 0.000 1.149 76 D CA -2.273 51.870 54.000 0.237 0.000 0.850 76 D CB 1.207 42.122 40.800 0.191 0.000 1.061 76 D HN 0.094 nan 8.370 nan 0.000 0.487 77 P HA -0.144 nan 4.420 nan 0.000 0.221 77 P C 0.620 177.935 177.300 0.025 0.000 1.145 77 P CA 0.683 63.813 63.100 0.050 0.000 0.795 77 P CB 0.573 32.293 31.700 0.032 0.000 0.775 78 D N -0.381 120.025 120.400 0.010 0.000 2.218 78 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 78 D C 1.971 178.249 176.300 -0.037 0.000 0.976 78 D CA 0.767 54.759 54.000 -0.013 0.000 0.853 78 D CB -0.472 40.316 40.800 -0.020 0.000 0.939 78 D HN 0.238 nan 8.370 nan 0.000 0.481 79 L N -0.819 120.365 121.223 -0.065 0.000 2.446 79 L HA 0.182 4.522 4.340 -0.000 0.000 0.219 79 L C 1.602 178.447 176.870 -0.041 0.000 1.116 79 L CA 0.261 55.034 54.840 -0.113 0.000 0.844 79 L CB -0.521 41.342 42.059 -0.327 0.000 0.970 79 L HN 0.099 nan 8.230 nan 0.000 0.457 80 G N 0.286 109.091 108.800 0.008 0.000 2.552 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 80 G C -0.127 174.800 174.900 0.046 0.000 1.234 80 G CA -0.275 44.840 45.100 0.025 0.000 0.944 80 G HN -0.047 nan 8.290 nan 0.000 0.568 81 V N 1.681 121.613 119.914 0.030 0.000 2.488 81 V HA 0.466 4.586 4.120 -0.000 0.000 0.277 81 V C 1.012 177.125 176.094 0.032 0.000 1.046 81 V CA -0.020 62.299 62.300 0.033 0.000 0.986 81 V CB 0.846 32.681 31.823 0.020 0.000 0.989 81 V HN 0.601 nan 8.190 nan 0.000 0.475 82 L N 4.578 125.828 121.223 0.045 0.000 2.325 82 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 82 L C -0.366 176.520 176.870 0.027 0.000 1.054 82 L CA -0.256 54.608 54.840 0.041 0.000 0.804 82 L CB 1.544 43.644 42.059 0.069 0.000 1.200 82 L HN 0.611 nan 8.230 nan 0.000 0.436 83 C N 1.526 120.838 119.300 0.020 0.000 2.707 83 C HA 0.526 4.986 4.460 -0.000 0.000 0.313 83 C C -2.091 172.907 174.990 0.013 0.000 1.209 83 C CA -1.261 57.766 59.018 0.014 0.000 1.635 83 C CB 1.660 29.405 27.740 0.010 0.000 2.206 83 C HN 0.577 nan 8.230 nan 0.000 0.485 84 P HA 0.137 nan 4.420 nan 0.000 0.263 84 P C 0.209 177.514 177.300 0.008 0.000 1.175 84 P CA 0.432 63.538 63.100 0.009 0.000 0.761 84 P CB 0.296 32.000 31.700 0.007 0.000 0.794 85 T N -0.970 113.588 114.554 0.008 0.000 2.766 85 T HA 0.246 4.596 4.350 -0.000 0.000 0.295 85 T C 1.680 176.383 174.700 0.004 0.000 1.024 85 T CA -0.102 62.001 62.100 0.006 0.000 1.018 85 T CB 0.627 69.499 68.868 0.006 0.000 1.002 85 T HN 0.406 nan 8.240 nan 0.000 0.532 86 G N -0.951 107.850 108.800 0.003 0.000 2.448 86 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 86 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 86 G C 1.636 176.538 174.900 0.003 0.000 1.127 86 G CA 0.753 45.855 45.100 0.003 0.000 0.766 86 G HN 0.858 nan 8.290 nan 0.000 0.552 87 C N 0.283 119.585 119.300 0.003 0.000 2.453 87 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 87 C C 2.861 177.853 174.990 0.003 0.000 1.262 87 C CA 0.749 59.768 59.018 0.003 0.000 1.718 87 C CB -0.280 27.462 27.740 0.003 0.000 2.031 87 C HN 0.303 nan 8.230 nan 0.000 0.480 88 K N 0.961 121.363 120.400 0.004 0.000 2.057 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 88 K C 1.826 178.428 176.600 0.003 0.000 1.050 88 K CA 1.152 57.441 56.287 0.004 0.000 0.935 88 K CB -0.687 31.816 32.500 0.005 0.000 0.715 88 K HN 0.523 nan 8.250 nan 0.000 0.439 89 L N 0.984 122.209 121.223 0.003 0.000 2.083 89 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 89 L C 2.878 179.750 176.870 0.002 0.000 1.083 89 L CA 1.212 56.053 54.840 0.003 0.000 0.752 89 L CB -0.430 41.631 42.059 0.003 0.000 0.899 89 L HN 0.278 nan 8.230 nan 0.000 0.433 90 Q N 0.201 120.003 119.800 0.002 0.000 2.050 90 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 90 Q C 1.727 177.728 176.000 0.002 0.000 0.980 90 Q CA 1.909 57.713 55.803 0.002 0.000 0.840 90 Q CB 0.057 28.796 28.738 0.002 0.000 0.898 90 Q HN 0.437 nan 8.270 nan 0.000 0.424 91 D N -0.245 120.156 120.400 0.002 0.000 2.104 91 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 91 D C 1.874 178.176 176.300 0.002 0.000 0.994 91 D CA 1.849 55.851 54.000 0.002 0.000 0.830 91 D CB -0.453 40.348 40.800 0.002 0.000 0.959 91 D HN 0.289 nan 8.370 nan 0.000 0.452 92 T N 1.027 115.583 114.554 0.002 0.000 2.684 92 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 92 T C 2.233 176.933 174.700 0.002 0.000 1.036 92 T CA 0.686 62.787 62.100 0.002 0.000 1.148 92 T CB -0.354 68.516 68.868 0.002 0.000 0.863 92 T HN 0.117 nan 8.240 nan 0.000 0.436 93 L N 0.533 121.757 121.223 0.002 0.000 2.093 93 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 93 L C 2.660 179.531 176.870 0.001 0.000 1.085 93 L CA 0.753 55.594 54.840 0.001 0.000 0.755 93 L CB -0.503 41.557 42.059 0.001 0.000 0.904 93 L HN 0.139 nan 8.230 nan 0.000 0.435 94 V N -0.152 119.763 119.914 0.001 0.000 2.343 94 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 94 V C 2.564 178.659 176.094 0.001 0.000 1.051 94 V CA 1.760 64.061 62.300 0.001 0.000 1.036 94 V CB -0.588 31.235 31.823 0.001 0.000 0.654 94 V HN 0.424 nan 8.190 nan 0.000 0.451 95 R N -0.573 119.928 120.500 0.001 0.000 2.115 95 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 95 R C 2.325 178.626 176.300 0.001 0.000 1.100 95 R CA 1.149 57.250 56.100 0.001 0.000 0.980 95 R CB -0.198 30.103 30.300 0.001 0.000 0.875 95 R HN 0.613 nan 8.270 nan 0.000 0.445 96 Q N 0.255 120.056 119.800 0.001 0.000 2.137 96 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 96 Q C 1.931 177.932 176.000 0.001 0.000 0.960 96 Q CA 0.938 56.742 55.803 0.001 0.000 0.847 96 Q CB 0.093 28.831 28.738 0.001 0.000 0.915 96 Q HN 0.364 nan 8.270 nan 0.000 0.448 97 E N 1.419 121.619 120.200 0.001 0.000 2.085 97 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 97 E C 1.868 178.468 176.600 0.001 0.000 0.994 97 E CA 0.959 57.359 56.400 0.001 0.000 0.801 97 E CB 0.154 29.854 29.700 0.001 0.000 0.743 97 E HN 0.231 nan 8.360 nan 0.000 0.453 98 R N 0.318 120.818 120.500 0.001 0.000 2.082 98 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 98 R C -0.392 175.909 176.300 0.001 0.000 1.136 98 R CA 2.109 58.209 56.100 0.001 0.000 0.935 98 R CB -1.303 28.998 30.300 0.001 0.000 0.842 98 R HN 0.384 nan 8.270 nan 0.000 0.430 99 P HA -0.121 nan 4.420 nan 0.000 0.221 99 P C 1.299 178.599 177.300 0.000 0.000 1.150 99 P CA 1.213 64.313 63.100 0.000 0.000 0.800 99 P CB -0.035 31.666 31.700 0.001 0.000 0.787 100 I N 0.238 120.808 120.570 0.001 0.000 2.163 100 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 100 I C 2.611 178.729 176.117 0.000 0.000 1.081 100 I CA 1.412 62.712 61.300 0.001 0.000 1.353 100 I CB -1.006 36.994 38.000 0.001 0.000 1.054 100 I HN -0.017 nan 8.210 nan 0.000 0.407 101 R N 0.800 121.301 120.500 0.000 0.000 2.096 101 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 101 R C 2.117 178.417 176.300 0.000 0.000 1.127 101 R CA 0.937 57.037 56.100 0.000 0.000 0.968 101 R CB -0.551 29.749 30.300 0.000 0.000 0.861 101 R HN 0.220 nan 8.270 nan 0.000 0.440 102 K N 0.874 121.274 120.400 0.000 0.000 2.103 102 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 102 K C 1.980 178.580 176.600 0.000 0.000 1.052 102 K CA 1.391 57.678 56.287 0.000 0.000 0.945 102 K CB -0.165 32.335 32.500 0.000 0.000 0.722 102 K HN -0.066 nan 8.250 nan 0.000 0.443 103 S N 0.450 116.151 115.700 0.000 0.000 2.382 103 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 103 S C 1.848 176.449 174.600 0.000 0.000 1.027 103 S CA 1.292 59.493 58.200 0.000 0.000 0.991 103 S CB -0.267 62.933 63.200 0.000 0.000 0.823 103 S HN 0.279 nan 8.310 nan 0.000 0.469 104 I N 1.299 121.869 120.570 0.000 0.000 2.353 104 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 104 I C 2.459 178.576 176.117 0.000 0.000 1.119 104 I CA 0.926 62.227 61.300 0.000 0.000 1.417 104 I CB -0.227 37.773 38.000 0.000 0.000 1.078 104 I HN 0.163 nan 8.210 nan 0.000 0.421 105 E N 0.811 121.011 120.200 0.000 0.000 2.077 105 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 105 E C 1.721 178.322 176.600 0.000 0.000 0.989 105 E CA 1.164 57.564 56.400 0.000 0.000 0.800 105 E CB -0.377 29.323 29.700 0.000 0.000 0.746 105 E HN 0.445 nan 8.360 nan 0.000 0.452 106 D N 0.542 120.942 120.400 0.000 0.000 2.117 106 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 106 D C 2.202 178.502 176.300 0.000 0.000 0.987 106 D CA 0.625 54.625 54.000 0.000 0.000 0.829 106 D CB -0.239 40.561 40.800 0.000 0.000 0.961 106 D HN 0.167 nan 8.370 nan 0.000 0.460 107 L N 0.326 121.549 121.223 0.000 0.000 2.056 107 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 107 L C 2.608 179.478 176.870 0.000 0.000 1.078 107 L CA 0.953 55.793 54.840 0.000 0.000 0.749 107 L CB -0.197 41.862 42.059 0.000 0.000 0.901 107 L HN -0.062 nan 8.230 nan 0.000 0.433 108 R N -0.064 120.436 120.500 0.000 0.000 2.091 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 108 R C 2.075 178.375 176.300 0.000 0.000 1.136 108 R CA 1.472 57.573 56.100 0.000 0.000 0.959 108 R CB -0.427 29.873 30.300 0.000 0.000 0.856 108 R HN 0.443 nan 8.270 nan 0.000 0.437 109 N N -0.078 118.622 118.700 0.000 0.000 2.188 109 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 109 N C 1.942 177.452 175.510 0.000 0.000 1.018 109 N CA 1.981 55.031 53.050 0.000 0.000 0.858 109 N CB -0.552 37.935 38.487 0.000 0.000 0.989 109 N HN 0.380 nan 8.380 nan 0.000 0.426 110 T N -1.264 113.290 114.554 0.000 0.000 2.777 110 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 110 T C 2.142 176.842 174.700 0.000 0.000 1.040 110 T CA 1.076 63.176 62.100 0.000 0.000 1.141 110 T CB -0.752 68.116 68.868 0.000 0.000 0.868 110 T HN -0.094 nan 8.240 nan 0.000 0.444 111 V N 2.515 122.429 119.914 0.000 0.000 2.307 111 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 111 V C 2.581 178.675 176.094 0.000 0.000 1.045 111 V CA 2.121 64.421 62.300 0.000 0.000 1.024 111 V CB -0.646 31.177 31.823 0.000 0.000 0.651 111 V HN 0.487 nan 8.190 nan 0.000 0.449 112 D N -0.050 120.350 120.400 0.000 0.000 2.310 112 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 112 D C 1.966 178.266 176.300 0.000 0.000 0.965 112 D CA 0.948 54.948 54.000 0.000 0.000 0.879 112 D CB -0.052 40.748 40.800 0.000 0.000 0.921 112 D HN 0.357 nan 8.370 nan 0.000 0.510 113 S N 0.046 115.746 115.700 0.000 0.000 2.754 113 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 113 S C 0.543 175.143 174.600 0.000 0.000 0.951 113 S CA -0.207 57.993 58.200 0.000 0.000 0.954 113 S CB 0.398 63.598 63.200 0.000 0.000 0.780 113 S HN -0.031 nan 8.310 nan 0.000 0.509 114 V N 0.000 119.914 119.914 0.000 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 114 V CA 0.000 62.300 62.300 0.000 0.000 1.235 114 V CB 0.000 31.823 31.823 0.000 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556