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_R 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 2.294 122.695 120.400 0.001 0.000 2.270 65 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 65 K C -2.565 174.036 176.600 0.001 0.000 0.936 65 K CA -2.341 53.947 56.287 0.001 0.000 0.809 65 K CB 1.548 34.049 32.500 0.001 0.000 1.131 65 K HN 0.415 nan 8.250 nan 0.000 0.427 66 P HA -0.022 nan 4.420 nan 0.000 0.257 66 P C -2.182 175.119 177.300 0.002 0.000 1.162 66 P CA -0.333 62.768 63.100 0.001 0.000 0.762 66 P CB -0.234 31.467 31.700 0.001 0.000 0.753 67 P HA 0.278 nan 4.420 nan 0.000 0.282 67 P C -0.920 176.381 177.300 0.002 0.000 1.249 67 P CA -0.069 63.032 63.100 0.002 0.000 0.806 67 P CB 1.338 33.039 31.700 0.002 0.000 0.984 68 D N 0.568 120.969 120.400 0.002 0.000 2.646 68 D HA 0.618 5.258 4.640 -0.000 0.000 0.245 68 D C -0.717 175.585 176.300 0.003 0.000 1.099 68 D CA -0.195 53.807 54.000 0.003 0.000 0.849 68 D CB 2.579 43.381 40.800 0.004 0.000 1.448 68 D HN 0.488 nan 8.370 nan 0.000 0.489 69 A N 1.266 124.088 122.820 0.004 0.000 2.587 69 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 69 A C -0.765 176.822 177.584 0.004 0.000 1.087 69 A CA -0.621 51.418 52.037 0.003 0.000 0.692 69 A CB 1.205 20.206 19.000 0.003 0.000 1.291 69 A HN 0.491 nan 8.150 nan 0.000 0.407 70 D N -0.754 119.648 120.400 0.004 0.000 3.012 70 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 70 D C 0.560 176.864 176.300 0.006 0.000 1.167 70 D CA 1.986 55.988 54.000 0.004 0.000 0.854 70 D CB -1.510 39.292 40.800 0.004 0.000 1.107 70 D HN 1.159 nan 8.370 nan 0.000 0.421 71 G N -0.416 108.389 108.800 0.007 0.000 2.507 71 G HA2 0.542 4.502 3.960 -0.000 0.000 0.271 71 G HA3 0.542 4.502 3.960 -0.000 0.000 0.271 71 G C 0.441 175.348 174.900 0.011 0.000 1.189 71 G CA 0.105 45.212 45.100 0.011 0.000 0.859 71 G HN 0.761 nan 8.290 nan 0.000 0.542 72 C N 0.300 119.610 119.300 0.016 0.000 2.985 72 C HA 0.722 5.182 4.460 -0.000 0.000 0.314 72 C C -0.394 174.612 174.990 0.027 0.000 1.215 72 C CA -1.394 57.633 59.018 0.014 0.000 1.414 72 C CB 0.422 28.164 27.740 0.004 0.000 1.842 72 C HN 0.668 nan 8.230 nan 0.000 0.477 73 L N 3.620 124.858 121.223 0.025 0.000 2.290 73 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 73 L C 0.843 177.750 176.870 0.062 0.000 1.078 73 L CA -0.018 54.849 54.840 0.046 0.000 0.815 73 L CB 0.306 42.385 42.059 0.032 0.000 1.162 73 L HN 0.793 nan 8.230 nan 0.000 0.435 74 H N 2.414 121.484 119.070 -0.000 0.000 2.615 74 H HA 0.125 4.681 4.556 -0.000 0.000 0.363 74 H C 0.662 175.990 175.328 -0.000 0.000 1.148 74 H CA 0.363 56.411 56.048 -0.000 0.000 1.401 74 H CB 1.863 31.625 29.762 -0.000 0.000 1.461 74 H HN 0.769 nan 8.280 nan 0.000 0.588 75 A N 3.196 126.043 122.820 0.044 0.000 2.019 75 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 75 A C 0.842 178.564 177.584 0.230 0.000 1.164 75 A CA 1.359 53.458 52.037 0.103 0.000 0.644 75 A CB -0.152 18.838 19.000 -0.016 0.000 0.805 75 A HN 0.689 nan 8.150 nan 0.000 0.449 76 D N -1.215 119.465 120.400 0.466 0.000 2.396 76 D HA 0.355 4.995 4.640 -0.000 0.000 0.225 76 D C -1.988 174.345 176.300 0.055 0.000 1.121 76 D CA -2.368 51.716 54.000 0.139 0.000 0.853 76 D CB 1.303 42.099 40.800 -0.008 0.000 1.043 76 D HN -0.048 nan 8.370 nan 0.000 0.500 77 P HA -0.114 nan 4.420 nan 0.000 0.217 77 P C 0.627 177.922 177.300 -0.008 0.000 1.148 77 P CA 0.797 63.910 63.100 0.022 0.000 0.828 77 P CB 0.408 32.119 31.700 0.018 0.000 0.783 78 D N -1.152 119.230 120.400 -0.030 0.000 2.178 78 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 78 D C 1.741 178.000 176.300 -0.068 0.000 0.980 78 D CA 0.915 54.888 54.000 -0.044 0.000 0.842 78 D CB -0.529 40.241 40.800 -0.049 0.000 0.948 78 D HN 0.199 nan 8.370 nan 0.000 0.472 79 L N -0.647 120.505 121.223 -0.119 0.000 2.418 79 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 79 L C 1.654 178.491 176.870 -0.055 0.000 1.125 79 L CA 0.262 55.014 54.840 -0.146 0.000 0.835 79 L CB -0.637 41.197 42.059 -0.375 0.000 0.953 79 L HN 0.104 nan 8.230 nan 0.000 0.454 80 G N 0.282 109.073 108.800 -0.015 0.000 2.582 80 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.288 80 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.288 80 G C -0.041 174.884 174.900 0.041 0.000 1.247 80 G CA -0.173 44.936 45.100 0.015 0.000 0.972 80 G HN -0.018 nan 8.290 nan 0.000 0.557 81 V N 1.736 121.667 119.914 0.029 0.000 2.508 81 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 81 V C 1.044 177.160 176.094 0.036 0.000 1.041 81 V CA -0.042 62.278 62.300 0.033 0.000 1.016 81 V CB 0.876 32.711 31.823 0.021 0.000 0.984 81 V HN 0.593 nan 8.190 nan 0.000 0.478 82 L N 4.522 125.774 121.223 0.048 0.000 2.325 82 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 82 L C -0.327 176.560 176.870 0.029 0.000 1.054 82 L CA -0.197 54.671 54.840 0.046 0.000 0.804 82 L CB 1.436 43.537 42.059 0.070 0.000 1.200 82 L HN 0.637 nan 8.230 nan 0.000 0.436 83 C N 1.669 120.983 119.300 0.022 0.000 2.779 83 C HA 0.513 4.973 4.460 -0.000 0.000 0.314 83 C C -2.100 172.898 174.990 0.014 0.000 1.231 83 C CA -1.298 57.729 59.018 0.015 0.000 1.652 83 C CB 1.629 29.376 27.740 0.012 0.000 2.198 83 C HN 0.580 nan 8.230 nan 0.000 0.483 84 P HA 0.126 nan 4.420 nan 0.000 0.263 84 P C 0.257 177.562 177.300 0.008 0.000 1.175 84 P CA 0.498 63.604 63.100 0.009 0.000 0.761 84 P CB 0.298 32.002 31.700 0.006 0.000 0.794 85 T N -0.864 113.696 114.554 0.008 0.000 2.754 85 T HA 0.270 4.620 4.350 -0.000 0.000 0.286 85 T C 1.673 176.376 174.700 0.006 0.000 0.997 85 T CA -0.087 62.017 62.100 0.007 0.000 0.982 85 T CB 0.614 69.487 68.868 0.008 0.000 1.027 85 T HN 0.381 nan 8.240 nan 0.000 0.529 86 G N -1.068 107.735 108.800 0.005 0.000 2.432 86 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 86 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 86 G C 1.642 176.544 174.900 0.003 0.000 1.135 86 G CA 0.722 45.824 45.100 0.004 0.000 0.767 86 G HN 0.836 nan 8.290 nan 0.000 0.550 87 C N -0.119 119.183 119.300 0.004 0.000 2.466 87 C HA 0.110 4.570 4.460 -0.000 0.000 0.278 87 C C 2.736 177.728 174.990 0.003 0.000 1.288 87 C CA 1.110 60.130 59.018 0.004 0.000 1.722 87 C CB -0.251 27.492 27.740 0.004 0.000 2.017 87 C HN 0.472 nan 8.230 nan 0.000 0.488 88 K N 1.263 121.665 120.400 0.004 0.000 2.057 88 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 88 K C 1.742 178.344 176.600 0.003 0.000 1.050 88 K CA 1.567 57.856 56.287 0.004 0.000 0.935 88 K CB -0.664 31.839 32.500 0.005 0.000 0.715 88 K HN 0.452 nan 8.250 nan 0.000 0.439 89 L N 0.655 121.880 121.223 0.003 0.000 2.046 89 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 89 L C 2.851 179.723 176.870 0.002 0.000 1.077 89 L CA 1.758 56.600 54.840 0.003 0.000 0.747 89 L CB -0.567 41.494 42.059 0.003 0.000 0.896 89 L HN 0.414 nan 8.230 nan 0.000 0.432 90 Q N 0.216 120.018 119.800 0.002 0.000 2.084 90 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 90 Q C 1.687 177.688 176.000 0.002 0.000 0.978 90 Q CA 1.960 57.764 55.803 0.002 0.000 0.844 90 Q CB 0.030 28.769 28.738 0.002 0.000 0.898 90 Q HN 0.429 nan 8.270 nan 0.000 0.426 91 D N -0.176 120.225 120.400 0.002 0.000 2.123 91 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 91 D C 1.857 178.158 176.300 0.001 0.000 0.992 91 D CA 1.807 55.808 54.000 0.002 0.000 0.833 91 D CB -0.438 40.363 40.800 0.002 0.000 0.954 91 D HN 0.281 nan 8.370 nan 0.000 0.455 92 T N 0.874 115.429 114.554 0.002 0.000 2.708 92 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 92 T C 2.209 176.910 174.700 0.001 0.000 1.037 92 T CA 0.613 62.714 62.100 0.001 0.000 1.146 92 T CB -0.287 68.582 68.868 0.002 0.000 0.865 92 T HN 0.101 nan 8.240 nan 0.000 0.435 93 L N 0.523 121.747 121.223 0.001 0.000 2.056 93 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 93 L C 2.638 179.509 176.870 0.001 0.000 1.078 93 L CA 0.819 55.660 54.840 0.001 0.000 0.749 93 L CB -0.514 41.546 42.059 0.001 0.000 0.901 93 L HN 0.132 nan 8.230 nan 0.000 0.433 94 V N -0.187 119.728 119.914 0.001 0.000 2.427 94 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 94 V C 2.650 178.744 176.094 0.001 0.000 1.051 94 V CA 1.825 64.125 62.300 0.001 0.000 1.048 94 V CB -0.624 31.199 31.823 0.001 0.000 0.666 94 V HN 0.454 nan 8.190 nan 0.000 0.456 95 R N -0.290 120.210 120.500 0.001 0.000 2.092 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 95 R C 2.301 178.601 176.300 0.001 0.000 1.119 95 R CA 1.680 57.780 56.100 0.001 0.000 0.970 95 R CB -0.120 30.180 30.300 0.001 0.000 0.864 95 R HN 0.579 nan 8.270 nan 0.000 0.440 96 Q N -0.138 119.663 119.800 0.001 0.000 2.137 96 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 96 Q C 1.926 177.926 176.000 0.001 0.000 0.960 96 Q CA 1.395 57.198 55.803 0.001 0.000 0.847 96 Q CB 0.030 28.769 28.738 0.001 0.000 0.915 96 Q HN 0.450 nan 8.270 nan 0.000 0.448 97 E N 1.064 121.264 120.200 0.001 0.000 2.085 97 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 97 E C 1.993 178.593 176.600 0.001 0.000 0.994 97 E CA 0.779 57.180 56.400 0.001 0.000 0.801 97 E CB 0.170 29.870 29.700 0.001 0.000 0.743 97 E HN 0.195 nan 8.360 nan 0.000 0.453 98 R N 0.037 120.537 120.500 0.001 0.000 2.082 98 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 98 R C -0.383 175.917 176.300 0.000 0.000 1.136 98 R CA 2.101 58.202 56.100 0.000 0.000 0.935 98 R CB -1.441 28.860 30.300 0.000 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 0.219 99 P C 1.465 178.766 177.300 0.000 0.000 1.150 99 P CA 1.174 64.274 63.100 0.000 0.000 0.814 99 P CB -0.113 31.587 31.700 0.000 0.000 0.787 100 I N 0.139 120.710 120.570 0.000 0.000 2.202 100 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 100 I C 2.640 178.757 176.117 0.000 0.000 1.091 100 I CA 1.353 62.653 61.300 0.000 0.000 1.368 100 I CB -1.193 36.807 38.000 0.000 0.000 1.058 100 I HN -0.025 nan 8.210 nan 0.000 0.410 101 R N 0.777 121.277 120.500 0.000 0.000 2.075 101 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 101 R C 2.165 178.466 176.300 0.000 0.000 1.126 101 R CA 0.997 57.097 56.100 0.000 0.000 0.963 101 R CB -0.592 29.709 30.300 0.000 0.000 0.858 101 R HN 0.402 nan 8.270 nan 0.000 0.435 102 K N 0.613 121.013 120.400 0.000 0.000 2.057 102 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 102 K C 2.062 178.662 176.600 0.000 0.000 1.049 102 K CA 1.638 57.925 56.287 0.000 0.000 0.931 102 K CB 0.066 32.566 32.500 0.000 0.000 0.714 102 K HN -0.026 nan 8.250 nan 0.000 0.440 103 S N 1.064 116.764 115.700 0.000 0.000 2.382 103 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 103 S C 1.851 176.452 174.600 0.000 0.000 1.027 103 S CA 1.278 59.478 58.200 0.000 0.000 0.991 103 S CB -0.209 62.991 63.200 0.000 0.000 0.823 103 S HN 0.293 nan 8.310 nan 0.000 0.469 104 I N 1.393 121.963 120.570 0.000 0.000 2.315 104 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 104 I C 2.451 178.568 176.117 0.000 0.000 1.117 104 I CA 1.112 62.412 61.300 0.000 0.000 1.404 104 I CB -0.343 37.657 38.000 0.000 0.000 1.071 104 I HN 0.341 nan 8.210 nan 0.000 0.419 105 E N 0.765 120.965 120.200 0.000 0.000 2.047 105 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 105 E C 1.676 178.276 176.600 0.000 0.000 0.987 105 E CA 1.252 57.652 56.400 0.000 0.000 0.799 105 E CB -0.094 29.606 29.700 0.000 0.000 0.752 105 E HN 0.430 nan 8.360 nan 0.000 0.449 106 D N 0.844 121.244 120.400 0.000 0.000 2.117 106 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 106 D C 1.935 178.235 176.300 0.000 0.000 0.987 106 D CA 0.590 54.590 54.000 0.000 0.000 0.829 106 D CB -0.212 40.588 40.800 0.000 0.000 0.961 106 D HN 0.035 nan 8.370 nan 0.000 0.460 107 L N 1.262 122.485 121.223 0.000 0.000 2.083 107 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 107 L C 2.158 179.028 176.870 0.000 0.000 1.083 107 L CA 1.541 56.381 54.840 0.000 0.000 0.752 107 L CB -0.387 41.672 42.059 0.000 0.000 0.899 107 L HN -0.094 nan 8.230 nan 0.000 0.433 108 R N -0.680 119.820 120.500 0.000 0.000 2.091 108 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 108 R C 1.949 178.250 176.300 0.000 0.000 1.136 108 R CA 1.522 57.622 56.100 0.000 0.000 0.959 108 R CB -0.496 29.804 30.300 0.000 0.000 0.856 108 R HN 0.476 nan 8.270 nan 0.000 0.437 109 N N -0.172 118.528 118.700 0.000 0.000 2.188 109 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 109 N C 1.677 177.188 175.510 0.000 0.000 1.018 109 N CA 1.487 54.537 53.050 0.000 0.000 0.858 109 N CB -0.466 38.021 38.487 0.000 0.000 0.989 109 N HN 0.160 nan 8.380 nan 0.000 0.426 110 T N 1.172 115.726 114.554 0.000 0.000 2.788 110 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 110 T C 2.166 176.866 174.700 0.000 0.000 1.044 110 T CA 0.593 62.693 62.100 0.000 0.000 1.139 110 T CB -0.229 68.639 68.868 0.000 0.000 0.867 110 T HN -0.030 nan 8.240 nan 0.000 0.454 111 V N 2.153 122.067 119.914 0.000 0.000 2.332 111 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 111 V C 2.203 178.297 176.094 0.000 0.000 1.055 111 V CA 1.825 64.125 62.300 0.000 0.000 1.038 111 V CB -0.494 31.329 31.823 0.000 0.000 0.651 111 V HN 0.450 nan 8.190 nan 0.000 0.450 112 D N -0.123 120.277 120.400 0.000 0.000 2.234 112 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 112 D C 2.334 178.634 176.300 0.000 0.000 0.962 112 D CA 1.461 55.461 54.000 0.000 0.000 0.855 112 D CB -0.108 40.692 40.800 0.000 0.000 0.951 112 D HN 0.619 nan 8.370 nan 0.000 0.500 113 S N -0.255 115.445 115.700 0.000 0.000 2.528 113 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 113 S C 1.258 175.858 174.600 0.000 0.000 0.985 113 S CA -0.275 57.925 58.200 0.000 0.000 0.914 113 S CB -0.162 63.038 63.200 0.000 0.000 0.776 113 S HN -0.087 nan 8.310 nan 0.000 0.526 114 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