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 1m5n_1_Q DATA FIRST_RESID 67 DATA SEQUENCE YLTQETNKVE TYKEQPLKTP GKKKKGKP 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 67 Y HA 0.000 nan 4.550 nan 0.000 0.201 67 Y C 0.000 175.901 175.900 0.001 0.000 1.272 67 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 67 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 68 L N -0.500 120.810 121.223 0.144 0.000 3.664 68 L HA 0.270 4.610 4.340 0.000 0.000 0.341 68 L C 1.294 178.195 176.870 0.052 0.000 1.247 68 L CA 1.126 56.016 54.840 0.083 0.000 1.133 68 L CB 0.146 42.254 42.059 0.082 0.000 1.498 68 L HN 0.179 nan 8.230 nan 0.000 0.628 69 T N 0.258 114.840 114.554 0.047 0.000 1.627 69 T HA -0.410 3.940 4.350 0.000 0.000 0.096 69 T C 1.129 175.840 174.700 0.020 0.000 1.906 69 T CA 3.472 65.585 62.100 0.022 0.000 0.809 69 T CB -0.208 68.660 68.868 -0.001 0.000 0.797 69 T HN 0.691 nan 8.240 nan 0.000 0.387 70 Q N 0.329 120.136 119.800 0.012 0.000 2.497 70 Q HA 0.521 4.861 4.340 0.000 0.000 0.180 70 Q C 0.925 176.932 176.000 0.012 0.000 0.778 70 Q CA -0.376 55.433 55.803 0.011 0.000 0.803 70 Q CB 0.537 29.279 28.738 0.006 0.000 1.129 70 Q HN 0.837 nan 8.270 nan 0.000 0.597 71 E N -0.999 119.206 120.200 0.009 0.000 2.269 71 E HA 0.490 4.840 4.350 0.000 0.000 0.243 71 E C -0.779 175.825 176.600 0.007 0.000 1.114 71 E CA -0.512 55.893 56.400 0.009 0.000 0.896 71 E CB 1.423 31.129 29.700 0.009 0.000 1.811 71 E HN 0.136 nan 8.360 nan 0.000 0.472 72 T N -0.869 113.690 114.554 0.008 0.000 3.664 72 T HA 0.084 4.434 4.350 0.000 0.000 0.301 72 T C -0.483 174.222 174.700 0.008 0.000 0.877 72 T CA -0.504 61.601 62.100 0.007 0.000 0.864 72 T CB -0.111 68.762 68.868 0.007 0.000 1.209 72 T HN 0.340 nan 8.240 nan 0.000 0.764 73 N N 3.263 121.969 118.700 0.010 0.000 2.098 73 N HA 0.342 5.082 4.740 0.000 0.000 0.268 73 N C 0.109 175.626 175.510 0.013 0.000 1.238 73 N CA 1.436 54.493 53.050 0.012 0.000 0.822 73 N CB -0.105 38.390 38.487 0.013 0.000 1.063 73 N HN 0.803 nan 8.380 nan 0.000 0.471 74 K N -1.228 119.182 120.400 0.016 0.000 2.212 74 K HA 0.439 4.759 4.320 0.000 0.000 0.388 74 K C -1.543 175.070 176.600 0.022 0.000 1.624 74 K CA -0.534 55.764 56.287 0.017 0.000 1.232 74 K CB -0.648 31.859 32.500 0.012 0.000 1.420 74 K HN 0.369 nan 8.250 nan 0.000 0.461 75 V N 0.043 119.975 119.914 0.031 0.000 3.160 75 V HA 1.038 5.158 4.120 0.000 0.000 0.310 75 V C -0.603 175.527 176.094 0.060 0.000 1.181 75 V CA -0.944 61.379 62.300 0.038 0.000 1.047 75 V CB 1.949 33.793 31.823 0.034 0.000 1.068 75 V HN 1.054 nan 8.190 nan 0.000 0.441 76 E N -0.479 119.764 120.200 0.072 0.000 2.377 76 E HA 0.622 4.972 4.350 0.000 0.000 0.277 76 E C -0.787 175.884 176.600 0.119 0.000 1.190 76 E CA 0.399 56.875 56.400 0.126 0.000 0.917 76 E CB 1.325 31.088 29.700 0.106 0.000 1.296 76 E HN 1.563 nan 8.360 nan 0.000 0.417 77 T N 1.205 115.876 114.554 0.195 0.000 3.794 77 T HA 0.258 4.608 4.350 0.000 0.000 0.262 77 T C -1.741 173.065 174.700 0.176 0.000 0.641 77 T CA -0.745 61.444 62.100 0.148 0.000 0.927 77 T CB -1.088 67.822 68.868 0.069 0.000 1.328 77 T HN 0.252 nan 8.240 nan 0.000 0.474 78 Y N 3.430 123.730 120.300 0.001 0.000 2.359 78 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 78 Y C 0.628 176.529 175.900 0.001 0.000 1.058 78 Y CA -0.087 58.013 58.100 0.001 0.000 1.244 78 Y CB 1.080 39.541 38.460 0.001 0.000 1.187 78 Y HN 0.627 nan 8.280 nan 0.000 0.510 79 K N 3.096 123.403 120.400 -0.155 0.000 4.624 79 K HA -0.040 4.280 4.320 0.000 0.000 0.703 79 K C -0.148 176.406 176.600 -0.077 0.000 1.220 79 K CA 0.906 57.130 56.287 -0.104 0.000 1.390 79 K CB -1.823 30.672 32.500 -0.009 0.000 2.158 79 K HN 1.040 nan 8.250 nan 0.000 0.346 80 E N -2.980 117.152 120.200 -0.114 0.000 2.300 80 E HA 0.009 4.359 4.350 0.000 0.000 0.238 80 E C 0.725 177.289 176.600 -0.059 0.000 1.186 80 E CA 2.495 58.852 56.400 -0.073 0.000 0.717 80 E CB -2.490 27.186 29.700 -0.040 0.000 1.212 80 E HN 1.372 nan 8.360 nan 0.000 0.415 81 Q N 0.752 120.497 119.800 -0.090 0.000 0.466 81 Q HA 0.253 4.593 4.340 0.000 0.000 0.925 81 Q C -0.681 175.309 176.000 -0.017 0.000 0.841 81 Q CA 1.494 57.266 55.803 -0.052 0.000 0.887 81 Q CB -1.616 27.080 28.738 -0.070 0.000 1.040 81 Q HN 0.838 nan 8.270 nan 0.000 0.121 82 P HA 0.132 nan 4.420 nan 0.000 0.245 82 P C -0.420 176.877 177.300 -0.005 0.000 1.670 82 P CA 0.680 63.780 63.100 -0.000 0.000 1.146 82 P CB -0.852 30.850 31.700 0.003 0.000 1.954 83 L N -0.322 120.897 121.223 -0.006 0.000 2.653 83 L HA 0.275 4.615 4.340 0.000 0.000 0.230 83 L C 1.360 178.229 176.870 -0.002 0.000 1.055 83 L CA 0.442 55.278 54.840 -0.007 0.000 0.880 83 L CB -0.612 41.441 42.059 -0.011 0.000 1.195 83 L HN 0.150 nan 8.230 nan 0.000 0.492 84 K N 0.270 120.671 120.400 0.001 0.000 3.581 84 K HA -0.071 4.249 4.320 0.000 0.000 0.721 84 K C 0.494 177.096 176.600 0.003 0.000 1.929 84 K CA 1.220 57.509 56.287 0.004 0.000 1.182 84 K CB -2.318 30.183 32.500 0.003 0.000 2.118 84 K HN 0.768 nan 8.250 nan 0.000 0.337 85 T N -1.586 112.970 114.554 0.003 0.000 0.541 85 T HA -0.036 4.314 4.350 0.000 0.000 0.774 85 T C -1.173 173.530 174.700 0.005 0.000 0.992 85 T CA 2.108 64.210 62.100 0.003 0.000 4.077 85 T CB -1.490 67.379 68.868 0.001 0.000 2.303 85 T HN 1.575 nan 8.240 nan 0.000 0.398 86 P HA 0.371 nan 4.420 nan 0.000 0.218 86 P C 0.959 178.264 177.300 0.007 0.000 1.152 86 P CA 1.703 64.806 63.100 0.006 0.000 0.826 86 P CB -0.475 31.228 31.700 0.005 0.000 0.790 87 G N -1.914 106.891 108.800 0.007 0.000 2.430 87 G HA2 0.421 4.381 3.960 0.000 0.000 0.300 87 G HA3 0.421 4.381 3.960 0.000 0.000 0.300 87 G C -1.186 173.718 174.900 0.007 0.000 1.330 87 G CA -0.578 44.527 45.100 0.009 0.000 0.813 87 G HN -0.251 nan 8.290 nan 0.000 0.487 88 K N -0.251 120.154 120.400 0.008 0.000 2.359 88 K HA 0.610 4.930 4.320 0.000 0.000 0.261 88 K C 0.121 176.724 176.600 0.005 0.000 1.050 88 K CA -0.554 55.735 56.287 0.004 0.000 1.053 88 K CB 0.390 32.891 32.500 0.001 0.000 1.492 88 K HN 0.520 nan 8.250 nan 0.000 0.640 89 K N 1.125 121.527 120.400 0.002 0.000 2.211 89 K HA 0.292 4.612 4.320 0.000 0.000 0.237 89 K C 0.107 176.710 176.600 0.006 0.000 1.002 89 K CA -0.811 55.478 56.287 0.003 0.000 0.885 89 K CB 1.289 33.789 32.500 -0.000 0.000 1.136 89 K HN 0.245 nan 8.250 nan 0.000 0.448 90 K N 1.714 122.118 120.400 0.006 0.000 2.230 90 K HA 0.026 4.346 4.320 0.000 0.000 0.253 90 K C -0.754 175.851 176.600 0.008 0.000 1.008 90 K CA 0.305 56.596 56.287 0.008 0.000 0.910 90 K CB 0.482 32.986 32.500 0.007 0.000 0.994 90 K HN 0.500 nan 8.250 nan 0.000 0.495 91 K N 1.248 121.654 120.400 0.011 0.000 2.507 91 K HA 0.457 4.777 4.320 0.000 0.000 0.251 91 K C -0.490 176.117 176.600 0.012 0.000 0.943 91 K CA -1.022 55.273 56.287 0.012 0.000 0.794 91 K CB 2.022 34.533 32.500 0.019 0.000 1.188 91 K HN 0.737 nan 8.250 nan 0.000 0.428 92 G N 1.688 110.494 108.800 0.009 0.000 2.818 92 G HA2 0.558 4.518 3.960 0.000 0.000 0.286 92 G HA3 0.558 4.518 3.960 0.000 0.000 0.286 92 G C -0.952 173.952 174.900 0.008 0.000 1.364 92 G CA -0.449 44.656 45.100 0.008 0.000 0.938 92 G HN 0.463 nan 8.290 nan 0.000 0.490 93 K N -0.971 119.433 120.400 0.007 0.000 2.041 93 K HA 0.496 4.816 4.320 0.000 0.000 0.277 93 K C -1.338 175.265 176.600 0.005 0.000 0.965 93 K CA -0.679 55.612 56.287 0.007 0.000 1.138 93 K CB -0.112 32.392 32.500 0.007 0.000 3.194 93 K HN 0.482 nan 8.250 nan 0.000 1.085 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.102 63.100 0.004 0.000 0.800 94 P CB 0.000 31.702 31.700 0.004 0.000 0.726