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 1g2y_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSKLSQLQTE XLAALLESGL SKEALIQAL 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 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 S N 6.325 122.025 115.700 -0.000 0.000 2.572 3 S HA 0.320 4.790 4.470 -0.000 0.000 0.279 3 S C 0.917 175.517 174.600 -0.000 0.000 1.341 3 S CA -0.196 58.004 58.200 -0.000 0.000 1.043 3 S CB 1.351 64.551 63.200 -0.000 0.000 0.887 3 S HN 0.781 9.091 8.310 -0.000 0.000 0.516 4 K N 1.183 121.583 120.400 -0.000 0.000 2.097 4 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 4 K C 1.839 178.439 176.600 -0.000 0.000 1.049 4 K CA 1.014 57.301 56.287 -0.000 0.000 0.933 4 K CB -1.045 31.455 32.500 -0.000 0.000 0.717 4 K HN 0.667 8.917 8.250 -0.000 0.000 0.442 5 L N 1.095 122.318 121.223 -0.000 0.000 1.994 5 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 5 L C 2.445 179.314 176.870 -0.000 0.000 1.071 5 L CA 1.982 56.822 54.840 -0.000 0.000 0.745 5 L CB -1.018 41.041 42.059 -0.000 0.000 0.892 5 L HN 0.137 8.367 8.230 -0.000 0.000 0.431 6 S N -1.248 114.452 115.700 -0.000 0.000 2.382 6 S HA -0.300 4.170 4.470 -0.000 0.000 0.228 6 S C 2.098 176.698 174.600 -0.000 0.000 1.027 6 S CA 1.698 59.898 58.200 -0.000 0.000 0.991 6 S CB -0.407 62.794 63.200 -0.000 0.000 0.823 6 S HN 0.706 9.016 8.310 -0.000 0.000 0.469 7 Q N -0.278 119.522 119.800 -0.000 0.000 2.084 7 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 7 Q C 2.190 178.190 176.000 -0.000 0.000 0.978 7 Q CA 1.602 57.405 55.803 -0.000 0.000 0.844 7 Q CB -0.304 28.434 28.738 -0.000 0.000 0.898 7 Q HN 0.553 8.823 8.270 -0.000 0.000 0.426 8 L N 0.946 122.169 121.223 -0.000 0.000 2.046 8 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 8 L C 2.140 179.010 176.870 -0.000 0.000 1.077 8 L CA 1.870 56.710 54.840 -0.000 0.000 0.747 8 L CB -0.482 41.577 42.059 -0.000 0.000 0.896 8 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 9 Q N -1.237 118.563 119.800 -0.000 0.000 2.061 9 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 9 Q C 2.011 178.011 176.000 -0.000 0.000 0.984 9 Q CA 2.381 58.184 55.803 -0.000 0.000 0.846 9 Q CB -0.406 28.332 28.738 -0.000 0.000 0.902 9 Q HN 0.541 8.811 8.270 -0.000 0.000 0.421 10 T N 1.141 115.695 114.554 -0.000 0.000 2.684 10 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 10 T C 0.624 175.324 174.700 -0.000 0.000 1.036 10 T CA 1.008 63.108 62.100 -0.000 0.000 1.148 10 T CB -0.193 68.675 68.868 -0.000 0.000 0.863 10 T HN 0.318 8.558 8.240 -0.000 0.000 0.436 14 A N 0.731 123.551 122.820 -0.000 0.000 1.902 14 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 14 A C 2.276 179.860 177.584 -0.000 0.000 1.181 14 A CA 2.325 54.362 52.037 -0.000 0.000 0.623 14 A CB -0.567 18.433 19.000 -0.000 0.000 0.818 14 A HN 0.443 8.593 8.150 -0.000 0.000 0.443 15 A N -0.403 122.417 122.820 -0.000 0.000 1.933 15 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 15 A C 2.178 179.762 177.584 -0.000 0.000 1.175 15 A CA 1.442 53.478 52.037 -0.000 0.000 0.628 15 A CB -0.575 18.425 19.000 -0.000 0.000 0.814 15 A HN 0.469 8.619 8.150 -0.000 0.000 0.444 16 L N -1.150 120.073 121.223 -0.000 0.000 1.989 16 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 16 L C 2.570 179.440 176.870 -0.000 0.000 1.071 16 L CA 1.466 56.306 54.840 -0.000 0.000 0.749 16 L CB -0.501 41.558 42.059 -0.000 0.000 0.890 16 L HN 0.494 8.724 8.230 -0.000 0.000 0.431 17 L N -0.053 121.170 121.223 -0.000 0.000 2.042 17 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 17 L C 2.320 179.190 176.870 -0.000 0.000 1.076 17 L CA 1.865 56.705 54.840 -0.000 0.000 0.749 17 L CB -0.435 41.624 42.059 -0.000 0.000 0.893 17 L HN 0.235 8.465 8.230 -0.000 0.000 0.432 18 E N -1.041 119.159 120.200 -0.000 0.000 2.274 18 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 18 E C 2.087 178.687 176.600 -0.000 0.000 0.996 18 E CA 0.997 57.397 56.400 -0.000 0.000 0.840 18 E CB -0.136 29.564 29.700 -0.000 0.000 0.772 18 E HN 0.703 9.063 8.360 -0.000 0.000 0.491 19 S N -0.083 115.617 115.700 -0.000 0.000 2.522 19 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 19 S C 1.296 175.896 174.600 -0.000 0.000 0.986 19 S CA 0.277 58.477 58.200 -0.000 0.000 0.929 19 S CB 0.118 63.318 63.200 -0.000 0.000 0.769 19 S HN 0.278 8.588 8.310 -0.000 0.000 0.529 20 G N 0.939 109.739 108.800 -0.000 0.000 2.734 20 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.277 20 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.277 20 G C -0.686 174.214 174.900 -0.000 0.000 1.099 20 G CA -0.124 44.976 45.100 -0.000 0.000 1.218 20 G HN 0.682 8.972 8.290 -0.000 0.000 0.554 21 L N 2.678 123.901 121.223 -0.000 0.000 2.265 21 L HA 0.728 5.068 4.340 -0.000 0.000 0.288 21 L C 1.079 177.949 176.870 -0.000 0.000 1.058 21 L CA 0.076 54.916 54.840 -0.000 0.000 0.809 21 L CB 1.150 43.209 42.059 -0.000 0.000 1.179 21 L HN 0.932 9.162 8.230 -0.000 0.000 0.429 22 S N 3.407 119.107 115.700 -0.000 0.000 2.584 22 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 22 S C 1.088 175.688 174.600 -0.000 0.000 1.346 22 S CA -0.302 57.898 58.200 -0.000 0.000 1.018 22 S CB 0.895 64.095 63.200 -0.000 0.000 0.899 22 S HN 0.669 8.979 8.310 -0.000 0.000 0.542 23 K N 1.666 122.066 120.400 -0.000 0.000 2.097 23 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 23 K C 1.973 178.573 176.600 -0.000 0.000 1.049 23 K CA 1.875 58.162 56.287 -0.000 0.000 0.933 23 K CB -0.437 32.063 32.500 -0.000 0.000 0.717 23 K HN 0.784 9.034 8.250 -0.000 0.000 0.442 24 E N 0.283 120.483 120.200 -0.000 0.000 2.106 24 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 24 E C 2.015 178.615 176.600 -0.000 0.000 0.984 24 E CA 1.039 57.439 56.400 -0.000 0.000 0.806 24 E CB -0.137 29.563 29.700 -0.000 0.000 0.750 24 E HN 0.381 8.741 8.360 -0.000 0.000 0.458 25 A N 1.015 123.835 122.820 -0.000 0.000 1.930 25 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 25 A C 2.127 179.711 177.584 -0.000 0.000 1.175 25 A CA 0.843 52.880 52.037 -0.000 0.000 0.627 25 A CB -0.423 18.577 19.000 -0.000 0.000 0.815 25 A HN 0.229 8.379 8.150 -0.000 0.000 0.443 26 L N 0.067 121.290 121.223 -0.000 0.000 2.017 26 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 26 L C 2.191 179.061 176.870 -0.000 0.000 1.073 26 L CA 1.797 56.637 54.840 -0.000 0.000 0.745 26 L CB -0.495 41.564 42.059 -0.000 0.000 0.894 26 L HN 0.415 8.645 8.230 -0.000 0.000 0.432 27 I N -0.732 119.838 120.570 -0.000 0.000 2.208 27 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 27 I C 2.537 178.654 176.117 -0.000 0.000 1.097 27 I CA 1.344 62.644 61.300 -0.000 0.000 1.363 27 I CB -0.283 37.717 38.000 -0.000 0.000 1.051 27 I HN 0.406 8.616 8.210 -0.000 0.000 0.413 28 Q N 1.074 120.874 119.800 -0.000 0.000 2.084 28 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 28 Q C 2.152 178.152 176.000 -0.000 0.000 0.978 28 Q CA 2.147 57.950 55.803 -0.000 0.000 0.844 28 Q CB -0.335 28.403 28.738 -0.000 0.000 0.898 28 Q HN 0.511 8.781 8.270 -0.000 0.000 0.426 29 A N -0.303 122.517 122.820 -0.000 0.000 2.067 29 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 29 A C 1.241 178.825 177.584 -0.000 0.000 1.158 29 A CA 1.251 53.288 52.037 -0.000 0.000 0.661 29 A CB -1.083 17.917 19.000 -0.000 0.000 0.801 29 A HN 0.388 8.537 8.150 -0.000 0.000 0.452 30 L N 0.000 121.223 121.223 -0.000 0.000 0.000 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 30 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 30 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 30 L HN 0.000 8.230 8.230 -0.000 0.000 0.000