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 2hqw_1_B DATA FIRST_RESID 875 DATA SEQUENCE KKKATFRAIT STLASSFKRR RS 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 875 K HA 0.000 nan 4.320 nan 0.000 0.191 875 K C 0.000 176.608 176.600 0.014 0.000 0.988 875 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 875 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 876 K N -0.175 120.243 120.400 0.031 0.000 1.928 876 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 876 K C 0.529 177.195 176.600 0.110 0.000 0.713 876 K CA -0.787 55.537 56.287 0.062 0.000 0.547 876 K CB 0.357 32.887 32.500 0.050 0.000 1.755 876 K HN 0.204 nan 8.250 nan 0.000 0.536 877 K N 0.180 120.652 120.400 0.120 0.000 2.211 877 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 877 K C 1.994 178.671 176.600 0.128 0.000 1.047 877 K CA 1.582 57.957 56.287 0.147 0.000 0.935 877 K CB -0.435 32.108 32.500 0.072 0.000 0.728 877 K HN 0.514 nan 8.250 nan 0.000 0.452 878 A N 1.144 124.015 122.820 0.084 0.000 1.877 878 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 878 A C 2.239 179.868 177.584 0.075 0.000 1.186 878 A CA 2.108 54.183 52.037 0.062 0.000 0.620 878 A CB -0.966 18.058 19.000 0.039 0.000 0.822 878 A HN 0.254 nan 8.150 nan 0.000 0.443 879 T N -0.593 114.008 114.554 0.077 0.000 2.674 879 T HA -0.126 4.223 4.350 -0.000 0.000 0.265 879 T C 1.669 176.450 174.700 0.135 0.000 1.039 879 T CA 1.481 63.622 62.100 0.068 0.000 1.150 879 T CB -0.424 68.456 68.868 0.021 0.000 0.864 879 T HN 0.328 nan 8.240 nan 0.000 0.427 880 F N 2.268 122.221 119.950 0.004 0.000 2.069 880 F HA -0.061 4.467 4.527 0.001 0.000 0.298 880 F C 2.484 178.289 175.800 0.008 0.000 1.113 880 F CA 1.060 59.064 58.000 0.007 0.000 1.214 880 F CB -0.559 38.445 39.000 0.008 0.000 0.978 880 F HN 0.028 nan 8.300 nan 0.000 0.474 881 R N -0.391 120.219 120.500 0.185 0.000 2.081 881 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 881 R C 2.400 178.737 176.300 0.061 0.000 1.131 881 R CA 1.254 57.394 56.100 0.065 0.000 0.960 881 R CB -0.793 29.527 30.300 0.034 0.000 0.856 881 R HN 0.295 nan 8.270 nan 0.000 0.436 882 A N 1.245 124.105 122.820 0.068 0.000 1.883 882 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 882 A C 2.145 179.753 177.584 0.039 0.000 1.186 882 A CA 1.415 53.477 52.037 0.042 0.000 0.624 882 A CB -0.522 18.499 19.000 0.036 0.000 0.822 882 A HN 0.200 nan 8.150 nan 0.000 0.444 883 I N -0.807 119.805 120.570 0.070 0.000 2.202 883 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 883 I C 2.597 178.751 176.117 0.061 0.000 1.091 883 I CA 1.672 63.011 61.300 0.064 0.000 1.368 883 I CB -0.715 37.341 38.000 0.094 0.000 1.058 883 I HN 0.245 nan 8.210 nan 0.000 0.410 884 T N 0.227 114.835 114.554 0.090 0.000 2.684 884 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 884 T C 2.106 176.820 174.700 0.024 0.000 1.036 884 T CA 1.909 64.048 62.100 0.066 0.000 1.148 884 T CB -0.206 68.685 68.868 0.038 0.000 0.863 884 T HN 0.285 nan 8.240 nan 0.000 0.436 885 S N 1.068 116.773 115.700 0.009 0.000 2.383 885 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 885 S C 2.375 176.945 174.600 -0.050 0.000 1.026 885 S CA 1.310 59.503 58.200 -0.012 0.000 0.981 885 S CB -0.599 62.597 63.200 -0.006 0.000 0.818 885 S HN 0.548 nan 8.310 nan 0.000 0.472 886 T N 2.847 117.369 114.554 -0.054 0.000 2.821 886 T HA 0.068 4.418 4.350 -0.000 0.000 0.267 886 T C 1.747 176.331 174.700 -0.193 0.000 1.046 886 T CA 0.798 62.842 62.100 -0.094 0.000 1.139 886 T CB -0.383 68.448 68.868 -0.062 0.000 0.871 886 T HN 0.220 nan 8.240 nan 0.000 0.454 887 L N 0.880 121.985 121.223 -0.196 0.000 1.994 887 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 887 L C 3.083 179.450 176.870 -0.838 0.000 1.071 887 L CA 1.367 55.944 54.840 -0.439 0.000 0.745 887 L CB -0.795 41.209 42.059 -0.091 0.000 0.892 887 L HN 0.239 nan 8.230 nan 0.000 0.431 888 A N -0.780 121.869 122.820 -0.286 0.000 1.915 888 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 888 A C 2.505 179.969 177.584 -0.199 0.000 1.198 888 A CA 2.554 54.535 52.037 -0.093 0.000 0.647 888 A CB -1.116 17.895 19.000 0.018 0.000 0.825 888 A HN 0.420 nan 8.150 nan 0.000 0.456 889 S N -0.668 114.911 115.700 -0.202 0.000 2.359 889 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 889 S C 2.288 176.764 174.600 -0.206 0.000 1.039 889 S CA 1.997 60.104 58.200 -0.154 0.000 1.042 889 S CB -0.533 62.594 63.200 -0.122 0.000 0.915 889 S HN 0.689 nan 8.310 nan 0.000 0.439 890 S N 1.096 116.573 115.700 -0.371 0.000 2.380 890 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 890 S C 1.553 176.032 174.600 -0.202 0.000 1.050 890 S CA 2.217 60.199 58.200 -0.364 0.000 1.100 890 S CB -0.946 61.892 63.200 -0.604 0.000 0.984 890 S HN 0.697 nan 8.310 nan 0.000 0.434 891 F N 1.284 121.236 119.950 0.004 0.000 2.206 891 F HA 0.056 4.582 4.527 -0.001 0.000 0.298 891 F C 2.309 178.110 175.800 0.002 0.000 1.090 891 F CA 0.483 58.485 58.000 0.003 0.000 1.323 891 F CB -0.306 38.696 39.000 0.002 0.000 1.028 891 F HN 0.048 nan 8.300 nan 0.000 0.492 892 K N 0.100 120.572 120.400 0.120 0.000 2.504 892 K HA -0.081 4.239 4.320 -0.000 0.000 0.195 892 K C 1.498 178.121 176.600 0.037 0.000 1.036 892 K CA 0.533 56.862 56.287 0.070 0.000 0.984 892 K CB -0.037 32.486 32.500 0.038 0.000 0.788 892 K HN -0.021 nan 8.250 nan 0.000 0.488 893 R N 0.716 121.230 120.500 0.024 0.000 2.508 893 R HA 0.133 4.473 4.340 -0.000 0.000 0.300 893 R C -0.336 175.976 176.300 0.019 0.000 0.970 893 R CA -0.083 56.023 56.100 0.009 0.000 1.102 893 R CB 0.342 30.633 30.300 -0.015 0.000 1.246 893 R HN -0.055 nan 8.270 nan 0.000 0.539 894 R N 0.571 121.095 120.500 0.041 0.000 2.679 894 R HA 0.196 4.536 4.340 -0.000 0.000 0.269 894 R C -0.096 176.223 176.300 0.032 0.000 1.076 894 R CA -0.287 55.839 56.100 0.044 0.000 1.160 894 R CB 0.514 30.857 30.300 0.071 0.000 1.054 894 R HN -0.036 nan 8.270 nan 0.000 0.507 895 R N 0.081 120.597 120.500 0.026 0.000 2.750 895 R HA 0.234 4.574 4.340 -0.000 0.000 0.281 895 R C -0.574 175.737 176.300 0.019 0.000 0.972 895 R CA -0.037 56.075 56.100 0.019 0.000 0.912 895 R CB 1.400 31.709 30.300 0.014 0.000 1.187 895 R HN 0.908 nan 8.270 nan 0.000 0.464 896 S N 0.000 115.709 115.700 0.015 0.000 2.498 896 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 896 S CA 0.000 58.208 58.200 0.013 0.000 1.107 896 S CB 0.000 63.206 63.200 0.010 0.000 0.593 896 S HN 0.000 nan 8.310 nan 0.000 0.517