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 1jy2_1_R DATA FIRST_RESID 64 DATA SEQUENCE RKPPDADGCL HADPDLGVLC PTGCKLQDTL VRQERPIRKS IEDLRNTVDS 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 1.378 121.779 120.400 0.001 0.000 2.350 65 K HA 0.393 4.710 4.320 -0.005 0.000 0.279 65 K C -2.040 174.561 176.600 0.001 0.000 1.027 65 K CA -1.454 54.834 56.287 0.001 0.000 0.969 65 K CB 0.349 32.850 32.500 0.001 0.000 0.954 65 K HN 0.386 nan 8.250 nan 0.000 0.474 66 P HA 0.006 nan 4.420 nan 0.000 0.262 66 P C -2.278 175.023 177.300 0.002 0.000 1.182 66 P CA -0.668 62.432 63.100 0.001 0.000 0.761 66 P CB -0.025 31.676 31.700 0.001 0.000 0.795 67 P HA 0.203 nan 4.420 nan 0.000 0.275 67 P C -0.906 176.396 177.300 0.002 0.000 1.227 67 P CA 0.142 63.243 63.100 0.002 0.000 0.781 67 P CB 1.099 32.800 31.700 0.002 0.000 0.906 68 D N 0.732 121.134 120.400 0.003 0.000 2.646 68 D HA 0.603 5.240 4.640 -0.005 0.000 0.245 68 D C -0.695 175.607 176.300 0.003 0.000 1.099 68 D CA -0.211 53.791 54.000 0.003 0.000 0.849 68 D CB 2.596 43.398 40.800 0.004 0.000 1.448 68 D HN 0.457 nan 8.370 nan 0.000 0.489 69 A N 1.384 124.206 122.820 0.004 0.000 2.572 69 A HA 0.578 4.895 4.320 -0.005 0.000 0.295 69 A C -0.667 176.919 177.584 0.005 0.000 1.072 69 A CA -0.586 51.453 52.037 0.004 0.000 0.691 69 A CB 1.266 20.268 19.000 0.003 0.000 1.291 69 A HN 0.500 nan 8.150 nan 0.000 0.404 70 D N -0.498 119.905 120.400 0.005 0.000 2.981 70 D HA -0.136 4.501 4.640 -0.005 0.000 0.223 70 D C 0.572 176.876 176.300 0.008 0.000 1.151 70 D CA 1.920 55.924 54.000 0.006 0.000 0.827 70 D CB -1.441 39.362 40.800 0.005 0.000 1.101 70 D HN 1.158 nan 8.370 nan 0.000 0.426 71 G N -0.411 108.394 108.800 0.009 0.000 2.537 71 G HA2 0.538 4.495 3.960 -0.005 0.000 0.273 71 G HA3 0.538 4.495 3.960 -0.005 0.000 0.273 71 G C 0.484 175.391 174.900 0.013 0.000 1.189 71 G CA 0.112 45.220 45.100 0.012 0.000 0.881 71 G HN 0.693 nan 8.290 nan 0.000 0.535 72 C N 0.159 119.470 119.300 0.019 0.000 2.888 72 C HA 0.750 5.207 4.460 -0.005 0.000 0.308 72 C C -0.628 174.380 174.990 0.029 0.000 1.213 72 C CA -1.337 57.692 59.018 0.017 0.000 1.461 72 C CB 0.702 28.450 27.740 0.013 0.000 1.934 72 C HN 0.768 nan 8.230 nan 0.000 0.474 73 L N 3.356 124.591 121.223 0.021 0.000 2.265 73 L HA 0.445 4.782 4.340 -0.005 0.000 0.288 73 L C 0.298 177.191 176.870 0.039 0.000 1.058 73 L CA 0.368 55.229 54.840 0.035 0.000 0.809 73 L CB 0.206 42.276 42.059 0.019 0.000 1.179 73 L HN 0.952 nan 8.230 nan 0.000 0.429 74 H N 3.980 123.050 119.070 -0.000 0.000 2.582 74 H HA 0.246 4.802 4.556 -0.000 0.000 0.345 74 H C 0.721 176.049 175.328 -0.000 0.000 1.104 74 H CA 0.440 56.488 56.048 -0.000 0.000 1.390 74 H CB 1.945 31.707 29.762 -0.000 0.000 1.461 74 H HN 0.892 nan 8.280 nan 0.000 0.551 75 A N 3.808 126.519 122.820 -0.182 0.000 2.019 75 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 75 A C 0.925 178.587 177.584 0.130 0.000 1.164 75 A CA 1.078 53.101 52.037 -0.022 0.000 0.644 75 A CB -0.184 18.756 19.000 -0.099 0.000 0.805 75 A HN 0.725 nan 8.150 nan 0.000 0.449 76 D N -0.252 120.374 120.400 0.376 0.000 2.325 76 D HA 0.179 4.816 4.640 -0.005 0.000 0.251 76 D C -1.411 174.964 176.300 0.124 0.000 1.196 76 D CA -2.211 51.916 54.000 0.210 0.000 0.866 76 D CB 1.210 42.108 40.800 0.163 0.000 1.101 76 D HN 0.099 nan 8.370 nan 0.000 0.476 77 P HA -0.126 nan 4.420 nan 0.000 0.219 77 P C 0.530 177.840 177.300 0.018 0.000 1.146 77 P CA 0.683 63.807 63.100 0.040 0.000 0.808 77 P CB 0.584 32.300 31.700 0.027 0.000 0.779 78 D N -0.422 119.980 120.400 0.004 0.000 2.178 78 D HA -0.031 4.606 4.640 -0.005 0.000 0.202 78 D C 2.113 178.390 176.300 -0.038 0.000 0.974 78 D CA 0.788 54.778 54.000 -0.017 0.000 0.841 78 D CB -0.447 40.339 40.800 -0.023 0.000 0.953 78 D HN 0.222 nan 8.370 nan 0.000 0.478 79 L N -0.471 120.711 121.223 -0.068 0.000 2.162 79 L HA 0.151 4.488 4.340 -0.005 0.000 0.205 79 L C 1.696 178.546 176.870 -0.034 0.000 1.086 79 L CA 0.526 55.299 54.840 -0.112 0.000 0.778 79 L CB -0.712 41.150 42.059 -0.329 0.000 0.928 79 L HN 0.127 nan 8.230 nan 0.000 0.446 80 G N 0.206 109.017 108.800 0.019 0.000 2.566 80 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.280 80 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.280 80 G C -0.081 174.854 174.900 0.057 0.000 1.225 80 G CA -0.185 44.939 45.100 0.040 0.000 0.966 80 G HN 0.010 nan 8.290 nan 0.000 0.560 81 V N 1.700 121.635 119.914 0.036 0.000 2.508 81 V HA 0.441 4.558 4.120 -0.005 0.000 0.281 81 V C 1.004 177.118 176.094 0.032 0.000 1.041 81 V CA 0.114 62.436 62.300 0.036 0.000 1.016 81 V CB 0.796 32.632 31.823 0.023 0.000 0.984 81 V HN 0.595 nan 8.190 nan 0.000 0.478 82 L N 4.675 125.924 121.223 0.043 0.000 2.309 82 L HA 0.593 4.931 4.340 -0.005 0.000 0.282 82 L C -0.369 176.516 176.870 0.025 0.000 1.036 82 L CA -0.266 54.595 54.840 0.036 0.000 0.806 82 L CB 1.558 43.652 42.059 0.058 0.000 1.220 82 L HN 0.609 nan 8.230 nan 0.000 0.429 83 C N 1.583 120.894 119.300 0.017 0.000 2.779 83 C HA 0.551 5.008 4.460 -0.005 0.000 0.314 83 C C -2.074 172.922 174.990 0.011 0.000 1.231 83 C CA -1.250 57.775 59.018 0.013 0.000 1.652 83 C CB 1.661 29.407 27.740 0.009 0.000 2.198 83 C HN 0.572 nan 8.230 nan 0.000 0.483 84 P HA 0.159 nan 4.420 nan 0.000 0.264 84 P C 0.137 177.440 177.300 0.006 0.000 1.183 84 P CA 0.373 63.477 63.100 0.008 0.000 0.763 84 P CB 0.285 31.988 31.700 0.006 0.000 0.807 85 T N -1.164 113.394 114.554 0.006 0.000 2.788 85 T HA 0.280 4.627 4.350 -0.005 0.000 0.287 85 T C 1.660 176.361 174.700 0.003 0.000 1.007 85 T CA -0.115 61.988 62.100 0.004 0.000 1.005 85 T CB 0.786 69.656 68.868 0.004 0.000 1.012 85 T HN 0.400 nan 8.240 nan 0.000 0.530 86 G N -0.896 107.906 108.800 0.002 0.000 2.448 86 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.219 86 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.219 86 G C 1.638 176.539 174.900 0.002 0.000 1.127 86 G CA 0.718 45.819 45.100 0.002 0.000 0.766 86 G HN 0.853 nan 8.290 nan 0.000 0.552 87 C N -0.189 119.112 119.300 0.002 0.000 2.446 87 C HA 0.082 4.539 4.460 -0.005 0.000 0.277 87 C C 2.725 177.717 174.990 0.003 0.000 1.275 87 C CA 1.183 60.202 59.018 0.002 0.000 1.727 87 C CB -0.511 27.230 27.740 0.003 0.000 2.010 87 C HN 0.579 nan 8.230 nan 0.000 0.486 88 K N 0.550 120.952 120.400 0.003 0.000 2.097 88 K HA -0.061 4.256 4.320 -0.005 0.000 0.205 88 K C 1.846 178.447 176.600 0.003 0.000 1.050 88 K CA 1.231 57.520 56.287 0.004 0.000 0.938 88 K CB -0.192 32.311 32.500 0.005 0.000 0.718 88 K HN 0.432 nan 8.250 nan 0.000 0.442 89 L N 0.817 122.042 121.223 0.003 0.000 2.056 89 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 89 L C 2.864 179.735 176.870 0.002 0.000 1.078 89 L CA 1.404 56.246 54.840 0.003 0.000 0.749 89 L CB -0.493 41.567 42.059 0.002 0.000 0.901 89 L HN 0.395 nan 8.230 nan 0.000 0.433 90 Q N 0.445 120.246 119.800 0.002 0.000 2.084 90 Q HA -0.291 4.046 4.340 -0.005 0.000 0.202 90 Q C 1.814 177.815 176.000 0.002 0.000 0.978 90 Q CA 2.283 58.087 55.803 0.002 0.000 0.844 90 Q CB -0.056 28.682 28.738 0.001 0.000 0.898 90 Q HN 0.489 nan 8.270 nan 0.000 0.426 91 D N -0.803 119.599 120.400 0.002 0.000 2.123 91 D HA -0.154 4.483 4.640 -0.005 0.000 0.196 91 D C 1.626 177.927 176.300 0.002 0.000 0.992 91 D CA 2.079 56.080 54.000 0.002 0.000 0.833 91 D CB -0.100 40.701 40.800 0.002 0.000 0.954 91 D HN 0.250 nan 8.370 nan 0.000 0.455 92 T N -0.001 114.555 114.554 0.002 0.000 2.708 92 T HA -0.108 4.239 4.350 -0.005 0.000 0.266 92 T C 2.013 176.714 174.700 0.001 0.000 1.037 92 T CA 0.950 63.051 62.100 0.002 0.000 1.146 92 T CB -0.349 68.520 68.868 0.002 0.000 0.865 92 T HN 0.147 nan 8.240 nan 0.000 0.435 93 L N 0.570 121.794 121.223 0.001 0.000 2.046 93 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 93 L C 2.663 179.534 176.870 0.001 0.000 1.077 93 L CA 0.906 55.747 54.840 0.001 0.000 0.747 93 L CB -0.551 41.508 42.059 0.001 0.000 0.896 93 L HN 0.140 nan 8.230 nan 0.000 0.432 94 V N -0.203 119.711 119.914 0.001 0.000 2.343 94 V HA -0.286 3.831 4.120 -0.005 0.000 0.247 94 V C 2.588 178.683 176.094 0.001 0.000 1.051 94 V CA 1.781 64.081 62.300 0.001 0.000 1.036 94 V CB -0.577 31.246 31.823 0.001 0.000 0.654 94 V HN 0.419 nan 8.190 nan 0.000 0.451 95 R N -0.565 119.936 120.500 0.001 0.000 2.092 95 R HA -0.136 4.201 4.340 -0.005 0.000 0.231 95 R C 2.385 178.686 176.300 0.001 0.000 1.119 95 R CA 1.350 57.450 56.100 0.001 0.000 0.970 95 R CB -0.282 30.019 30.300 0.001 0.000 0.864 95 R HN 0.592 nan 8.270 nan 0.000 0.440 96 Q N 0.336 120.137 119.800 0.001 0.000 2.119 96 Q HA -0.175 4.162 4.340 -0.005 0.000 0.201 96 Q C 1.997 177.997 176.000 0.001 0.000 0.972 96 Q CA 1.181 56.984 55.803 0.001 0.000 0.847 96 Q CB 0.041 28.780 28.738 0.001 0.000 0.903 96 Q HN 0.392 nan 8.270 nan 0.000 0.433 97 E N 1.113 121.314 120.200 0.001 0.000 2.110 97 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 97 E C 1.863 178.463 176.600 0.001 0.000 0.988 97 E CA 0.765 57.165 56.400 0.001 0.000 0.804 97 E CB 0.159 29.859 29.700 0.001 0.000 0.745 97 E HN 0.231 nan 8.360 nan 0.000 0.458 98 R N 0.303 120.803 120.500 0.001 0.000 2.103 98 R HA -0.142 4.195 4.340 -0.005 0.000 0.234 98 R C -0.435 175.865 176.300 0.001 0.000 1.132 98 R CA 2.348 58.448 56.100 0.001 0.000 0.925 98 R CB -1.266 29.034 30.300 0.001 0.000 0.842 98 R HN 0.378 nan 8.270 nan 0.000 0.430 99 P HA -0.109 nan 4.420 nan 0.000 0.221 99 P C 1.245 178.545 177.300 0.000 0.000 1.150 99 P CA 1.179 64.279 63.100 0.001 0.000 0.800 99 P CB -0.027 31.673 31.700 0.001 0.000 0.787 100 I N 0.287 120.857 120.570 0.001 0.000 2.163 100 I HA -0.161 4.006 4.170 -0.005 0.000 0.240 100 I C 2.625 178.743 176.117 0.000 0.000 1.081 100 I CA 1.396 62.696 61.300 0.001 0.000 1.353 100 I CB -1.126 36.875 38.000 0.001 0.000 1.054 100 I HN -0.018 nan 8.210 nan 0.000 0.407 101 R N 1.125 121.626 120.500 0.000 0.000 2.081 101 R HA -0.134 4.203 4.340 -0.005 0.000 0.235 101 R C 2.146 178.446 176.300 0.000 0.000 1.131 101 R CA 1.095 57.196 56.100 0.000 0.000 0.960 101 R CB -0.551 29.750 30.300 0.000 0.000 0.856 101 R HN 0.436 nan 8.270 nan 0.000 0.436 102 K N 0.138 120.538 120.400 0.000 0.000 2.097 102 K HA -0.001 4.317 4.320 -0.005 0.000 0.205 102 K C 2.244 178.844 176.600 0.000 0.000 1.050 102 K CA 1.251 57.538 56.287 0.000 0.000 0.938 102 K CB 0.006 32.507 32.500 0.000 0.000 0.718 102 K HN 0.010 nan 8.250 nan 0.000 0.442 103 S N 1.205 116.905 115.700 0.000 0.000 2.368 103 S HA -0.045 4.422 4.470 -0.005 0.000 0.224 103 S C 1.922 176.523 174.600 0.000 0.000 1.029 103 S CA 0.926 59.126 58.200 0.000 0.000 0.988 103 S CB -0.124 63.076 63.200 0.000 0.000 0.838 103 S HN 0.199 nan 8.310 nan 0.000 0.462 104 I N 1.181 121.751 120.570 0.000 0.000 2.315 104 I HA -0.140 4.027 4.170 -0.005 0.000 0.248 104 I C 2.635 178.752 176.117 0.000 0.000 1.117 104 I CA 1.138 62.438 61.300 0.000 0.000 1.404 104 I CB -0.259 37.741 38.000 0.000 0.000 1.071 104 I HN 0.234 nan 8.210 nan 0.000 0.419 105 E N 1.406 121.606 120.200 0.000 0.000 2.077 105 E HA -0.287 4.060 4.350 -0.005 0.000 0.193 105 E C 1.641 178.242 176.600 0.000 0.000 0.989 105 E CA 1.796 58.196 56.400 0.000 0.000 0.800 105 E CB -0.198 29.502 29.700 0.000 0.000 0.746 105 E HN 0.447 nan 8.360 nan 0.000 0.452 106 D N -0.617 119.784 120.400 0.000 0.000 2.097 106 D HA -0.150 4.487 4.640 -0.005 0.000 0.195 106 D C 1.970 178.270 176.300 0.000 0.000 0.989 106 D CA 1.422 55.422 54.000 0.000 0.000 0.827 106 D CB -0.156 40.645 40.800 0.000 0.000 0.966 106 D HN 0.290 nan 8.370 nan 0.000 0.456 107 L N -0.128 121.095 121.223 0.000 0.000 2.046 107 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 107 L C 2.796 179.666 176.870 0.000 0.000 1.077 107 L CA 1.130 55.970 54.840 0.000 0.000 0.747 107 L CB -0.494 41.565 42.059 0.000 0.000 0.896 107 L HN 0.075 nan 8.230 nan 0.000 0.432 108 R N 0.306 120.807 120.500 0.000 0.000 2.081 108 R HA -0.177 4.160 4.340 -0.005 0.000 0.235 108 R C 2.071 178.371 176.300 0.000 0.000 1.131 108 R CA 1.738 57.839 56.100 0.000 0.000 0.960 108 R CB -0.147 30.153 30.300 0.000 0.000 0.856 108 R HN 0.391 nan 8.270 nan 0.000 0.436 109 N N -0.251 118.449 118.700 0.000 0.000 2.223 109 N HA -0.107 4.630 4.740 -0.005 0.000 0.185 109 N C 1.525 177.035 175.510 0.000 0.000 1.016 109 N CA 1.831 54.881 53.050 0.000 0.000 0.863 109 N CB -0.363 38.124 38.487 0.000 0.000 0.983 109 N HN 0.276 nan 8.380 nan 0.000 0.429 110 T N 0.621 115.176 114.554 0.000 0.000 2.770 110 T HA 0.006 4.353 4.350 -0.005 0.000 0.263 110 T C 2.163 176.863 174.700 0.000 0.000 1.039 110 T CA 0.589 62.689 62.100 0.000 0.000 1.142 110 T CB -0.195 68.673 68.868 0.000 0.000 0.868 110 T HN -0.043 nan 8.240 nan 0.000 0.435 111 V N 2.161 122.075 119.914 0.000 0.000 2.490 111 V HA -0.117 4.000 4.120 -0.005 0.000 0.250 111 V C 1.864 177.958 176.094 0.000 0.000 1.061 111 V CA 1.515 63.815 62.300 0.000 0.000 1.064 111 V CB -0.425 31.398 31.823 0.000 0.000 0.670 111 V HN 0.437 nan 8.190 nan 0.000 0.461 112 D N 0.113 120.513 120.400 0.000 0.000 2.349 112 D HA 0.052 4.690 4.640 -0.005 0.000 0.224 112 D C 1.244 177.544 176.300 0.000 0.000 1.029 112 D CA 0.544 54.544 54.000 0.000 0.000 0.879 112 D CB 0.185 40.985 40.800 0.000 0.000 0.906 112 D HN 0.607 nan 8.370 nan 0.000 0.528 113 S N 0.000 115.700 115.700 0.000 0.000 0.000 113 S HA 0.000 4.467 4.470 -0.005 0.000 0.000 113 S CA 0.000 58.200 58.200 0.000 0.000 0.000 113 S CB 0.000 63.200 63.200 0.000 0.000 0.000 113 S HN 0.000 nan 8.310 nan 0.000 0.000