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 1d9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIKF LHSAKKF 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 1 K HA 0.000 4.324 4.320 0.006 0.000 0.191 1 K C 0.000 176.683 176.600 0.138 0.000 0.988 1 K CA 0.000 56.329 56.287 0.070 0.000 0.838 1 K CB 0.000 32.556 32.500 0.094 0.000 1.064 2 W N 1.858 123.174 121.300 0.027 0.000 2.882 2 W HA 0.427 5.112 4.660 0.041 0.000 0.435 2 W C -2.213 174.339 176.519 0.055 0.000 0.998 2 W CA -0.352 57.016 57.345 0.039 0.000 1.293 2 W CB 1.487 30.967 29.460 0.033 0.000 1.425 2 W HN -0.045 8.298 8.180 0.271 0.000 0.633 3 K N 1.193 121.788 120.400 0.325 0.000 2.635 3 K HA 0.193 4.598 4.320 0.142 0.000 0.266 3 K C -0.884 175.708 176.600 -0.013 0.000 1.033 3 K CA -0.481 55.903 56.287 0.162 0.000 0.919 3 K CB 1.154 33.822 32.500 0.280 0.000 1.289 3 K HN -0.044 8.276 8.250 0.117 0.000 0.463 4 L N 1.932 123.132 121.223 -0.039 0.000 2.622 4 L HA -0.195 3.996 4.340 -0.248 0.000 0.233 4 L C 0.991 177.841 176.870 -0.034 0.000 1.156 4 L CA 1.456 56.228 54.840 -0.113 0.000 0.866 4 L CB -0.243 41.769 42.059 -0.078 0.000 0.980 4 L HN 0.472 8.707 8.230 0.008 0.000 0.448 5 F N 1.104 121.004 119.950 -0.083 0.000 2.407 5 F HA -0.240 4.238 4.527 -0.082 0.000 0.299 5 F C 0.034 175.793 175.800 -0.069 0.000 1.097 5 F CA 2.103 60.060 58.000 -0.072 0.000 1.422 5 F CB -0.519 38.452 39.000 -0.048 0.000 1.067 5 F HN -0.365 8.001 8.300 0.252 0.085 0.539 6 K N -1.867 118.298 120.400 -0.392 0.000 2.439 6 K HA -0.277 3.598 4.320 -0.742 0.000 0.197 6 K C 2.031 178.468 176.600 -0.272 0.000 1.041 6 K CA 2.181 58.210 56.287 -0.430 0.000 0.970 6 K CB -0.915 31.528 32.500 -0.095 0.000 0.773 6 K HN -0.344 7.824 8.250 -0.069 0.040 0.479 7 K N -1.119 119.135 120.400 -0.243 0.000 2.308 7 K HA -0.063 4.216 4.320 -0.069 0.000 0.197 7 K C 1.144 177.666 176.600 -0.130 0.000 1.049 7 K CA 2.220 58.423 56.287 -0.140 0.000 0.991 7 K CB 0.505 32.911 32.500 -0.156 0.000 0.836 7 K HN -0.478 7.431 8.250 -0.253 0.189 0.500 8 I N -2.849 117.586 120.570 -0.225 0.000 3.059 8 I HA -0.169 3.932 4.170 -0.114 0.000 0.270 8 I C 1.303 177.196 176.117 -0.373 0.000 1.238 8 I CA 0.386 61.553 61.300 -0.222 0.000 1.478 8 I CB -1.198 36.682 38.000 -0.199 0.000 1.097 8 I HN -0.801 7.131 8.210 -0.285 0.106 0.455 9 K N 0.417 120.531 120.400 -0.477 0.000 2.103 9 K HA -0.203 3.785 4.320 -0.554 0.000 0.204 9 K C 1.669 178.128 176.600 -0.235 0.000 1.052 9 K CA 2.691 58.692 56.287 -0.477 0.000 0.945 9 K CB -1.164 30.951 32.500 -0.642 0.000 0.722 9 K HN -0.611 7.278 8.250 -0.537 0.038 0.443 10 F N -0.684 119.155 119.950 -0.185 0.000 2.325 10 F HA -0.117 4.373 4.527 -0.061 0.000 0.299 10 F C 1.449 177.230 175.800 -0.032 0.000 1.090 10 F CA 2.390 60.338 58.000 -0.086 0.000 1.392 10 F CB 0.227 39.170 39.000 -0.096 0.000 1.053 10 F HN -0.590 7.716 8.300 0.010 0.000 0.521 11 L N -3.712 117.608 121.223 0.161 0.000 2.291 11 L HA -0.398 4.021 4.340 0.130 0.000 0.214 11 L C 1.033 178.033 176.870 0.217 0.000 1.120 11 L CA 2.222 57.151 54.840 0.149 0.000 0.799 11 L CB -0.452 41.670 42.059 0.105 0.000 0.925 11 L HN -0.670 7.482 8.230 0.085 0.129 0.446 12 H N -2.701 116.369 119.070 -0.001 0.000 2.436 12 H HA -0.110 4.445 4.556 -0.001 0.000 0.294 12 H C 2.550 177.873 175.328 -0.008 0.000 1.048 12 H CA 2.231 58.273 56.048 -0.010 0.000 1.353 12 H CB 0.440 30.184 29.762 -0.029 0.000 1.414 12 H HN -0.876 7.364 8.280 0.200 0.160 0.536 13 S N -0.440 115.331 115.700 0.118 0.000 2.527 13 S HA -0.066 4.429 4.470 0.041 0.000 0.222 13 S C 0.632 175.281 174.600 0.081 0.000 0.985 13 S CA 2.350 60.585 58.200 0.058 0.000 0.921 13 S CB -0.112 63.081 63.200 -0.012 0.000 0.772 13 S HN -0.515 7.743 8.310 0.118 0.123 0.529 14 A N 1.606 124.486 122.820 0.100 0.000 2.119 14 A HA -0.023 4.346 4.320 0.082 0.000 0.216 14 A C 0.810 178.413 177.584 0.031 0.000 1.152 14 A CA 2.042 54.125 52.037 0.075 0.000 0.708 14 A CB -0.435 18.613 19.000 0.079 0.000 0.805 14 A HN -0.414 7.631 8.150 0.122 0.177 0.460 15 K N -2.105 118.308 120.400 0.020 0.000 2.525 15 K HA -0.102 4.195 4.320 -0.039 0.000 0.192 15 K C -0.338 176.259 176.600 -0.005 0.000 1.029 15 K CA -0.693 55.583 56.287 -0.017 0.000 1.029 15 K CB -0.478 32.002 32.500 -0.035 0.000 0.814 15 K HN -0.494 7.730 8.250 0.036 0.048 0.503 16 K N -0.456 119.961 120.400 0.028 0.000 2.569 16 K HA -0.250 4.121 4.320 0.086 0.000 0.280 16 K C 0.174 176.825 176.600 0.085 0.000 0.984 16 K CA 1.089 57.416 56.287 0.067 0.000 1.064 16 K CB -0.045 32.492 32.500 0.062 0.000 0.866 16 K HN -0.956 7.215 8.250 0.034 0.099 0.492 17 F N 0.000 119.950 119.950 -0.001 0.000 0.000 17 F HA 0.000 4.526 4.527 -0.002 0.000 0.000 17 F CA 0.000 57.999 58.000 -0.002 0.000 0.000 17 F CB 0.000 38.997 39.000 -0.005 0.000 0.000 17 F HN 0.000 8.464 8.300 0.273 0.000 0.000