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_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 1.194 121.595 120.400 0.001 0.000 2.319 65 K HA 0.377 4.697 4.320 0.001 0.000 0.265 65 K C -2.111 174.490 176.600 0.001 0.000 1.000 65 K CA -1.231 55.057 56.287 0.001 0.000 0.943 65 K CB -0.109 32.391 32.500 0.001 0.000 0.950 65 K HN 0.287 nan 8.250 nan 0.000 0.485 66 P HA 0.091 nan 4.420 nan 0.000 0.267 66 P C -2.292 175.009 177.300 0.002 0.000 1.205 66 P CA -0.852 62.249 63.100 0.001 0.000 0.765 66 P CB 0.193 31.894 31.700 0.001 0.000 0.828 67 P HA 0.239 nan 4.420 nan 0.000 0.279 67 P C -0.937 176.364 177.300 0.002 0.000 1.239 67 P CA 0.074 63.176 63.100 0.002 0.000 0.789 67 P CB 1.136 32.837 31.700 0.002 0.000 0.933 68 D N 0.664 121.066 120.400 0.003 0.000 2.619 68 D HA 0.631 5.272 4.640 0.001 0.000 0.241 68 D C -0.681 175.621 176.300 0.004 0.000 1.087 68 D CA -0.204 53.797 54.000 0.003 0.000 0.851 68 D CB 2.522 43.324 40.800 0.004 0.000 1.474 68 D HN 0.478 nan 8.370 nan 0.000 0.478 69 A N 1.240 124.062 122.820 0.004 0.000 2.572 69 A HA 0.586 4.907 4.320 0.001 0.000 0.295 69 A C -0.906 176.681 177.584 0.005 0.000 1.072 69 A CA -0.659 51.381 52.037 0.004 0.000 0.691 69 A CB 1.155 20.157 19.000 0.003 0.000 1.291 69 A HN 0.501 nan 8.150 nan 0.000 0.404 70 D N -0.678 119.725 120.400 0.006 0.000 2.945 70 D HA -0.129 4.511 4.640 0.001 0.000 0.225 70 D C 0.505 176.811 176.300 0.009 0.000 1.158 70 D CA 1.941 55.945 54.000 0.007 0.000 0.805 70 D CB -1.559 39.245 40.800 0.006 0.000 1.098 70 D HN 1.160 nan 8.370 nan 0.000 0.426 71 G N -0.500 108.305 108.800 0.010 0.000 2.476 71 G HA2 0.564 4.525 3.960 0.001 0.000 0.286 71 G HA3 0.564 4.525 3.960 0.001 0.000 0.286 71 G C 0.443 175.352 174.900 0.015 0.000 1.177 71 G CA 0.031 45.139 45.100 0.014 0.000 0.870 71 G HN 0.746 nan 8.290 nan 0.000 0.528 72 C N 0.508 119.821 119.300 0.023 0.000 2.994 72 C HA 0.764 5.225 4.460 0.001 0.000 0.305 72 C C -0.644 174.367 174.990 0.035 0.000 1.251 72 C CA -1.324 57.707 59.018 0.022 0.000 1.478 72 C CB 0.754 28.505 27.740 0.018 0.000 1.922 72 C HN 0.761 nan 8.230 nan 0.000 0.472 73 L N 3.318 124.558 121.223 0.028 0.000 2.265 73 L HA 0.434 4.775 4.340 0.001 0.000 0.288 73 L C 0.423 177.324 176.870 0.052 0.000 1.058 73 L CA 0.370 55.236 54.840 0.043 0.000 0.809 73 L CB 0.163 42.237 42.059 0.025 0.000 1.179 73 L HN 0.956 nan 8.230 nan 0.000 0.429 74 H N 3.724 122.794 119.070 -0.000 0.000 2.615 74 H HA 0.208 4.764 4.556 -0.000 0.000 0.363 74 H C 0.707 176.035 175.328 -0.000 0.000 1.148 74 H CA 0.461 56.509 56.048 -0.000 0.000 1.401 74 H CB 1.846 31.608 29.762 -0.000 0.000 1.461 74 H HN 0.879 nan 8.280 nan 0.000 0.588 75 A N 3.259 125.877 122.820 -0.337 0.000 2.015 75 A HA -0.118 4.203 4.320 0.001 0.000 0.219 75 A C 0.902 178.548 177.584 0.102 0.000 1.163 75 A CA 1.020 52.993 52.037 -0.108 0.000 0.646 75 A CB -0.144 18.741 19.000 -0.191 0.000 0.806 75 A HN 0.723 nan 8.150 nan 0.000 0.448 76 D N -0.162 120.480 120.400 0.403 0.000 2.316 76 D HA 0.182 4.823 4.640 0.001 0.000 0.245 76 D C -1.437 174.954 176.300 0.151 0.000 1.171 76 D CA -2.165 51.980 54.000 0.242 0.000 0.856 76 D CB 1.235 42.158 40.800 0.206 0.000 1.090 76 D HN 0.093 nan 8.370 nan 0.000 0.476 77 P HA -0.140 nan 4.420 nan 0.000 0.219 77 P C 0.536 177.853 177.300 0.029 0.000 1.146 77 P CA 0.752 63.881 63.100 0.049 0.000 0.808 77 P CB 0.578 32.297 31.700 0.032 0.000 0.779 78 D N -0.473 119.937 120.400 0.016 0.000 2.224 78 D HA -0.015 4.625 4.640 0.001 0.000 0.205 78 D C 2.075 178.358 176.300 -0.028 0.000 0.965 78 D CA 0.697 54.693 54.000 -0.007 0.000 0.852 78 D CB -0.461 40.331 40.800 -0.013 0.000 0.947 78 D HN 0.227 nan 8.370 nan 0.000 0.494 79 L N -0.462 120.729 121.223 -0.054 0.000 2.240 79 L HA 0.149 4.489 4.340 0.001 0.000 0.211 79 L C 1.611 178.458 176.870 -0.039 0.000 1.106 79 L CA 0.434 55.209 54.840 -0.108 0.000 0.793 79 L CB -0.636 41.227 42.059 -0.327 0.000 0.927 79 L HN 0.107 nan 8.230 nan 0.000 0.446 80 G N 0.092 108.902 108.800 0.016 0.000 2.552 80 G HA2 -0.291 3.670 3.960 0.001 0.000 0.265 80 G HA3 -0.291 3.670 3.960 0.001 0.000 0.265 80 G C -0.199 174.731 174.900 0.050 0.000 1.234 80 G CA -0.315 44.803 45.100 0.030 0.000 0.944 80 G HN -0.040 nan 8.290 nan 0.000 0.568 81 V N 1.675 121.608 119.914 0.032 0.000 2.488 81 V HA 0.467 4.587 4.120 0.001 0.000 0.277 81 V C 1.050 177.162 176.094 0.030 0.000 1.046 81 V CA -0.089 62.232 62.300 0.035 0.000 0.986 81 V CB 0.865 32.701 31.823 0.022 0.000 0.989 81 V HN 0.610 nan 8.190 nan 0.000 0.475 82 L N 4.473 125.722 121.223 0.043 0.000 2.325 82 L HA 0.592 4.933 4.340 0.001 0.000 0.279 82 L C -0.329 176.556 176.870 0.025 0.000 1.054 82 L CA -0.247 54.614 54.840 0.036 0.000 0.804 82 L CB 1.464 43.560 42.059 0.062 0.000 1.200 82 L HN 0.613 nan 8.230 nan 0.000 0.436 83 C N 1.353 120.663 119.300 0.017 0.000 2.889 83 C HA 0.530 4.991 4.460 0.001 0.000 0.307 83 C C -2.139 172.857 174.990 0.011 0.000 1.251 83 C CA -1.237 57.788 59.018 0.012 0.000 1.593 83 C CB 1.716 29.461 27.740 0.008 0.000 2.104 83 C HN 0.572 nan 8.230 nan 0.000 0.476 84 P HA 0.162 nan 4.420 nan 0.000 0.264 84 P C 0.176 177.480 177.300 0.006 0.000 1.183 84 P CA 0.385 63.490 63.100 0.008 0.000 0.763 84 P CB 0.294 31.998 31.700 0.006 0.000 0.807 85 T N -0.989 113.568 114.554 0.006 0.000 2.766 85 T HA 0.243 4.593 4.350 0.001 0.000 0.295 85 T C 1.684 176.385 174.700 0.003 0.000 1.024 85 T CA -0.085 62.018 62.100 0.004 0.000 1.018 85 T CB 0.628 69.498 68.868 0.004 0.000 1.002 85 T HN 0.404 nan 8.240 nan 0.000 0.532 86 G N -0.939 107.862 108.800 0.002 0.000 2.448 86 G HA2 -0.179 3.782 3.960 0.001 0.000 0.219 86 G HA3 -0.179 3.782 3.960 0.001 0.000 0.219 86 G C 1.618 176.519 174.900 0.002 0.000 1.127 86 G CA 0.740 45.841 45.100 0.001 0.000 0.766 86 G HN 0.852 nan 8.290 nan 0.000 0.552 87 C N -0.125 119.176 119.300 0.002 0.000 2.466 87 C HA 0.107 4.567 4.460 0.001 0.000 0.278 87 C C 2.723 177.715 174.990 0.003 0.000 1.288 87 C CA 1.104 60.123 59.018 0.002 0.000 1.722 87 C CB -0.299 27.443 27.740 0.003 0.000 2.017 87 C HN 0.484 nan 8.230 nan 0.000 0.488 88 K N 1.210 121.612 120.400 0.003 0.000 2.097 88 K HA -0.020 4.301 4.320 0.001 0.000 0.205 88 K C 1.717 178.319 176.600 0.003 0.000 1.050 88 K CA 1.511 57.800 56.287 0.004 0.000 0.938 88 K CB -0.559 31.944 32.500 0.005 0.000 0.718 88 K HN 0.461 nan 8.250 nan 0.000 0.442 89 L N 0.503 121.728 121.223 0.003 0.000 2.056 89 L HA -0.128 4.212 4.340 0.001 0.000 0.207 89 L C 2.840 179.711 176.870 0.002 0.000 1.078 89 L CA 1.601 56.442 54.840 0.002 0.000 0.749 89 L CB -0.553 41.508 42.059 0.002 0.000 0.901 89 L HN 0.385 nan 8.230 nan 0.000 0.433 90 Q N 0.382 120.183 119.800 0.002 0.000 2.050 90 Q HA -0.283 4.058 4.340 0.001 0.000 0.202 90 Q C 1.838 177.839 176.000 0.002 0.000 0.980 90 Q CA 2.214 58.018 55.803 0.002 0.000 0.840 90 Q CB -0.052 28.687 28.738 0.001 0.000 0.898 90 Q HN 0.416 nan 8.270 nan 0.000 0.424 91 D N -0.654 119.747 120.400 0.002 0.000 2.123 91 D HA -0.147 4.494 4.640 0.001 0.000 0.196 91 D C 1.624 177.926 176.300 0.002 0.000 0.992 91 D CA 1.980 55.981 54.000 0.002 0.000 0.833 91 D CB -0.128 40.674 40.800 0.002 0.000 0.954 91 D HN 0.280 nan 8.370 nan 0.000 0.455 92 T N 0.020 114.575 114.554 0.002 0.000 2.652 92 T HA -0.129 4.221 4.350 0.001 0.000 0.267 92 T C 2.071 176.772 174.700 0.002 0.000 1.039 92 T CA 1.024 63.125 62.100 0.002 0.000 1.153 92 T CB -0.386 68.484 68.868 0.002 0.000 0.863 92 T HN 0.146 nan 8.240 nan 0.000 0.428 93 L N 0.597 121.821 121.223 0.001 0.000 2.046 93 L HA -0.075 4.265 4.340 0.001 0.000 0.208 93 L C 2.666 179.536 176.870 0.001 0.000 1.077 93 L CA 0.828 55.668 54.840 0.001 0.000 0.747 93 L CB -0.539 41.521 42.059 0.001 0.000 0.896 93 L HN 0.136 nan 8.230 nan 0.000 0.432 94 V N -0.254 119.661 119.914 0.001 0.000 2.407 94 V HA -0.271 3.849 4.120 0.001 0.000 0.248 94 V C 2.564 178.659 176.094 0.001 0.000 1.055 94 V CA 1.714 64.015 62.300 0.001 0.000 1.049 94 V CB -0.592 31.231 31.823 0.001 0.000 0.662 94 V HN 0.414 nan 8.190 nan 0.000 0.455 95 R N -0.577 119.924 120.500 0.001 0.000 2.090 95 R HA -0.098 4.242 4.340 0.001 0.000 0.228 95 R C 2.363 178.664 176.300 0.001 0.000 1.110 95 R CA 1.157 57.258 56.100 0.001 0.000 0.973 95 R CB -0.206 30.095 30.300 0.001 0.000 0.869 95 R HN 0.601 nan 8.270 nan 0.000 0.440 96 Q N 0.242 120.042 119.800 0.001 0.000 2.123 96 Q HA -0.146 4.194 4.340 0.001 0.000 0.199 96 Q C 1.923 177.923 176.000 0.001 0.000 0.966 96 Q CA 1.053 56.856 55.803 0.001 0.000 0.845 96 Q CB 0.084 28.823 28.738 0.001 0.000 0.907 96 Q HN 0.376 nan 8.270 nan 0.000 0.439 97 E N 1.289 121.490 120.200 0.001 0.000 2.110 97 E HA -0.203 4.147 4.350 0.001 0.000 0.193 97 E C 1.899 178.499 176.600 0.001 0.000 0.988 97 E CA 0.727 57.127 56.400 0.001 0.000 0.804 97 E CB 0.176 29.877 29.700 0.001 0.000 0.745 97 E HN 0.234 nan 8.360 nan 0.000 0.458 98 R N 0.324 120.824 120.500 0.001 0.000 2.080 98 R HA -0.116 4.225 4.340 0.001 0.000 0.236 98 R C -0.416 175.885 176.300 0.001 0.000 1.137 98 R CA 2.011 58.111 56.100 0.001 0.000 0.943 98 R CB -1.332 28.968 30.300 0.001 0.000 0.846 98 R HN 0.382 nan 8.270 nan 0.000 0.431 99 P HA -0.098 nan 4.420 nan 0.000 0.221 99 P C 1.353 178.653 177.300 0.001 0.000 1.150 99 P CA 1.139 64.239 63.100 0.001 0.000 0.800 99 P CB -0.038 31.662 31.700 0.001 0.000 0.787 100 I N 0.337 120.907 120.570 0.001 0.000 2.202 100 I HA -0.153 4.018 4.170 0.001 0.000 0.242 100 I C 2.627 178.745 176.117 0.000 0.000 1.091 100 I CA 1.336 62.636 61.300 0.001 0.000 1.368 100 I CB -1.052 36.948 38.000 0.001 0.000 1.058 100 I HN -0.009 nan 8.210 nan 0.000 0.410 101 R N 0.857 121.358 120.500 0.000 0.000 2.096 101 R HA -0.190 4.151 4.340 0.001 0.000 0.235 101 R C 2.152 178.452 176.300 0.000 0.000 1.127 101 R CA 1.036 57.137 56.100 0.000 0.000 0.968 101 R CB -0.556 29.744 30.300 0.000 0.000 0.861 101 R HN 0.230 nan 8.270 nan 0.000 0.440 102 K N 1.082 121.482 120.400 0.000 0.000 2.057 102 K HA -0.021 4.300 4.320 0.001 0.000 0.207 102 K C 2.027 178.627 176.600 0.000 0.000 1.049 102 K CA 1.746 58.033 56.287 0.000 0.000 0.931 102 K CB -0.267 32.233 32.500 0.000 0.000 0.714 102 K HN -0.058 nan 8.250 nan 0.000 0.440 103 S N 0.379 116.080 115.700 0.000 0.000 2.382 103 S HA -0.061 4.410 4.470 0.001 0.000 0.228 103 S C 1.881 176.481 174.600 0.000 0.000 1.027 103 S CA 1.426 59.626 58.200 0.000 0.000 0.991 103 S CB -0.322 62.878 63.200 0.000 0.000 0.823 103 S HN 0.298 nan 8.310 nan 0.000 0.469 104 I N 1.406 121.976 120.570 0.000 0.000 2.252 104 I HA -0.168 4.002 4.170 0.001 0.000 0.245 104 I C 2.463 178.581 176.117 0.000 0.000 1.102 104 I CA 1.152 62.452 61.300 0.000 0.000 1.385 104 I CB -0.321 37.679 38.000 0.000 0.000 1.064 104 I HN 0.317 nan 8.210 nan 0.000 0.414 105 E N 0.668 120.868 120.200 0.000 0.000 2.077 105 E HA -0.234 4.117 4.350 0.001 0.000 0.193 105 E C 1.637 178.237 176.600 0.000 0.000 0.989 105 E CA 1.325 57.725 56.400 0.000 0.000 0.800 105 E CB -0.087 29.613 29.700 0.000 0.000 0.746 105 E HN 0.471 nan 8.360 nan 0.000 0.452 106 D N 0.696 121.096 120.400 0.000 0.000 2.144 106 D HA -0.106 4.535 4.640 0.001 0.000 0.200 106 D C 2.083 178.384 176.300 0.000 0.000 0.978 106 D CA 0.675 54.675 54.000 0.000 0.000 0.833 106 D CB -0.149 40.651 40.800 0.000 0.000 0.961 106 D HN 0.142 nan 8.370 nan 0.000 0.470 107 L N 0.472 121.695 121.223 0.000 0.000 2.083 107 L HA -0.141 4.200 4.340 0.001 0.000 0.209 107 L C 2.603 179.473 176.870 0.000 0.000 1.083 107 L CA 1.079 55.919 54.840 0.000 0.000 0.752 107 L CB -0.125 41.934 42.059 0.000 0.000 0.899 107 L HN -0.061 nan 8.230 nan 0.000 0.433 108 R N -0.288 120.212 120.500 0.000 0.000 2.083 108 R HA -0.153 4.187 4.340 0.001 0.000 0.237 108 R C 2.100 178.400 176.300 0.000 0.000 1.137 108 R CA 1.566 57.666 56.100 0.000 0.000 0.951 108 R CB -0.427 29.873 30.300 0.000 0.000 0.851 108 R HN 0.414 nan 8.270 nan 0.000 0.434 109 N N -0.181 118.519 118.700 0.000 0.000 2.166 109 N HA -0.115 4.625 4.740 0.001 0.000 0.186 109 N C 1.680 177.190 175.510 0.000 0.000 1.019 109 N CA 1.692 54.742 53.050 0.000 0.000 0.856 109 N CB -0.464 38.023 38.487 0.000 0.000 0.993 109 N HN 0.204 nan 8.380 nan 0.000 0.426 110 T N 1.047 115.601 114.554 0.000 0.000 2.777 110 T HA -0.034 4.317 4.350 0.001 0.000 0.266 110 T C 2.208 176.908 174.700 0.000 0.000 1.040 110 T CA 0.698 62.798 62.100 0.000 0.000 1.141 110 T CB -0.331 68.537 68.868 0.000 0.000 0.868 110 T HN -0.038 nan 8.240 nan 0.000 0.444 111 V N 2.276 122.191 119.914 0.000 0.000 2.287 111 V HA -0.192 3.928 4.120 0.001 0.000 0.248 111 V C 2.286 178.380 176.094 0.000 0.000 1.053 111 V CA 1.855 64.155 62.300 0.000 0.000 1.027 111 V CB -0.521 31.302 31.823 0.000 0.000 0.646 111 V HN 0.457 nan 8.190 nan 0.000 0.447 112 D N 0.015 120.415 120.400 0.000 0.000 2.224 112 D HA -0.077 4.563 4.640 0.001 0.000 0.205 112 D C 2.263 178.563 176.300 0.000 0.000 0.965 112 D CA 1.557 55.557 54.000 0.000 0.000 0.852 112 D CB -0.125 40.675 40.800 0.000 0.000 0.947 112 D HN 0.622 nan 8.370 nan 0.000 0.494 113 S N -0.427 115.273 115.700 0.000 0.000 2.593 113 S HA 0.101 4.572 4.470 0.001 0.000 0.217 113 S C 0.959 175.559 174.600 0.000 0.000 0.966 113 S CA -0.355 57.845 58.200 0.000 0.000 0.914 113 S CB 0.148 63.348 63.200 0.000 0.000 0.776 113 S HN -0.118 nan 8.310 nan 0.000 0.523 114 V N 0.000 119.914 119.914 0.000 0.000 2.409 114 V HA 0.000 4.121 4.120 0.001 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