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 3dd7_1_D DATA FIRST_RESID 51 DATA SEQUENCE ALDAEFASLF DTLDSTNKEX VN 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 51 A HA 0.000 nan 4.320 nan 0.000 0.244 51 A C 0.000 177.334 177.584 -0.416 0.000 1.274 51 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 51 A CB 0.000 19.000 19.000 0.001 0.000 0.831 52 L N 2.148 122.748 121.223 -1.037 0.000 2.301 52 L HA 0.645 4.985 4.340 0.001 0.000 0.278 52 L C 0.837 177.129 176.870 -0.963 0.000 1.022 52 L CA 0.309 54.687 54.840 -0.770 0.000 0.854 52 L CB -0.105 nan 42.059 nan 0.000 1.226 52 L HN 0.749 nan 8.230 nan 0.000 0.429 53 D N 2.331 122.435 120.400 -0.494 0.000 2.104 53 D HA -0.226 4.415 4.640 0.001 0.000 0.194 53 D C 1.766 177.937 176.300 -0.214 0.000 0.994 53 D CA 1.614 55.448 54.000 -0.277 0.000 0.830 53 D CB 0.172 40.914 40.800 -0.097 0.000 0.959 53 D HN 0.657 nan 8.370 nan 0.000 0.452 54 A N 0.962 123.666 122.820 -0.192 0.000 1.930 54 A HA -0.201 4.120 4.320 0.001 0.000 0.217 54 A C 2.250 179.748 177.584 -0.143 0.000 1.175 54 A CA 1.685 53.646 52.037 -0.126 0.000 0.627 54 A CB -0.759 18.183 19.000 -0.097 0.000 0.815 54 A HN 0.405 nan 8.150 nan 0.000 0.443 55 E N -0.968 119.101 120.200 -0.219 0.000 2.051 55 E HA -0.183 4.168 4.350 0.001 0.000 0.192 55 E C 1.673 178.217 176.600 -0.093 0.000 0.991 55 E CA 1.302 57.603 56.400 -0.165 0.000 0.799 55 E CB -0.223 29.355 29.700 -0.204 0.000 0.748 55 E HN 0.528 nan 8.360 nan 0.000 0.449 56 F N 0.965 120.740 119.950 -0.291 0.000 2.134 56 F HA -0.104 4.424 4.527 0.001 0.000 0.299 56 F C 2.518 177.845 175.800 -0.789 0.000 1.097 56 F CA 0.929 58.565 58.000 -0.607 0.000 1.264 56 F CB -1.482 37.166 39.000 -0.586 0.000 1.001 56 F HN 0.110 nan 8.300 nan 0.000 0.479 57 A N 0.283 122.981 122.820 -0.203 0.000 1.908 57 A HA -0.219 4.101 4.320 0.001 0.000 0.218 57 A C 2.434 180.003 177.584 -0.024 0.000 1.181 57 A CA 2.524 54.521 52.037 -0.066 0.000 0.627 57 A CB -1.226 17.783 19.000 0.015 0.000 0.818 57 A HN 0.433 nan 8.150 nan 0.000 0.445 58 S N -0.568 115.105 115.700 -0.045 0.000 2.402 58 S HA -0.104 4.366 4.470 0.001 0.000 0.229 58 S C 1.854 176.456 174.600 0.005 0.000 1.021 58 S CA 1.326 59.521 58.200 -0.008 0.000 0.974 58 S CB -0.563 62.627 63.200 -0.016 0.000 0.800 58 S HN 0.422 nan 8.310 nan 0.000 0.484 59 L N 0.738 121.933 121.223 -0.047 0.000 2.005 59 L HA 0.115 4.455 4.340 0.001 0.000 0.207 59 L C 2.106 179.050 176.870 0.123 0.000 1.072 59 L CA 1.720 56.556 54.840 -0.007 0.000 0.744 59 L CB -1.037 40.982 42.059 -0.068 0.000 0.895 59 L HN 0.209 nan 8.230 nan 0.000 0.433 60 F N 0.447 120.425 119.950 0.047 0.000 2.120 60 F HA -0.240 4.286 4.527 -0.000 0.000 0.300 60 F C 2.411 178.224 175.800 0.023 0.000 1.095 60 F CA 1.224 59.241 58.000 0.028 0.000 1.249 60 F CB -1.581 37.439 39.000 0.034 0.000 0.995 60 F HN 0.210 nan 8.300 nan 0.000 0.480 61 D N -0.183 120.342 120.400 0.208 0.000 2.103 61 D HA -0.170 4.471 4.640 0.001 0.000 0.190 61 D C 2.291 178.645 176.300 0.089 0.000 0.997 61 D CA 2.262 56.332 54.000 0.117 0.000 0.833 61 D CB -0.937 39.909 40.800 0.077 0.000 0.961 61 D HN 0.191 nan 8.370 nan 0.000 0.447 62 T N 0.663 115.265 114.554 0.080 0.000 2.759 62 T HA -0.085 4.265 4.350 0.001 0.000 0.269 62 T C 1.641 176.379 174.700 0.064 0.000 1.042 62 T CA 0.704 62.840 62.100 0.060 0.000 1.140 62 T CB -0.106 68.792 68.868 0.049 0.000 0.864 62 T HN 0.143 nan 8.240 nan 0.000 0.455 63 L N 0.917 122.195 121.223 0.091 0.000 2.848 63 L HA 0.260 4.601 4.340 0.001 0.000 0.240 63 L C 1.548 178.453 176.870 0.058 0.000 1.232 63 L CA -0.135 54.749 54.840 0.075 0.000 1.031 63 L CB -0.026 42.088 42.059 0.092 0.000 1.338 63 L HN 0.102 nan 8.230 nan 0.000 0.509 64 D N 0.297 120.731 120.400 0.057 0.000 2.104 64 D HA -0.175 4.465 4.640 0.001 0.000 0.194 64 D C 2.153 178.458 176.300 0.008 0.000 0.994 64 D CA 1.644 55.666 54.000 0.036 0.000 0.830 64 D CB 0.417 41.243 40.800 0.043 0.000 0.959 64 D HN 0.146 nan 8.370 nan 0.000 0.452 65 S N -0.996 114.710 115.700 0.011 0.000 2.356 65 S HA -0.152 4.319 4.470 0.001 0.000 0.223 65 S C 2.081 176.678 174.600 -0.006 0.000 1.032 65 S CA 1.548 59.749 58.200 0.002 0.000 1.005 65 S CB -0.620 62.583 63.200 0.006 0.000 0.867 65 S HN 0.344 nan 8.310 nan 0.000 0.449 66 T N 2.332 116.885 114.554 -0.002 0.000 2.777 66 T HA -0.061 4.290 4.350 0.001 0.000 0.266 66 T C 1.649 176.334 174.700 -0.025 0.000 1.040 66 T CA 1.391 63.485 62.100 -0.009 0.000 1.141 66 T CB -0.572 68.296 68.868 -0.001 0.000 0.868 66 T HN 0.432 nan 8.240 nan 0.000 0.444 67 N N 0.653 119.332 118.700 -0.036 0.000 2.061 67 N HA -0.106 4.634 4.740 0.001 0.000 0.193 67 N C 1.928 177.394 175.510 -0.074 0.000 1.030 67 N CA 1.200 54.202 53.050 -0.079 0.000 0.856 67 N CB -0.077 38.331 38.487 -0.131 0.000 1.023 67 N HN 0.365 nan 8.380 nan 0.000 0.424 68 K N 0.671 121.038 120.400 -0.054 0.000 2.032 68 K HA -0.109 4.211 4.320 0.001 0.000 0.209 68 K C 1.400 177.979 176.600 -0.035 0.000 1.048 68 K CA 1.314 57.575 56.287 -0.043 0.000 0.927 68 K CB -0.416 32.067 32.500 -0.028 0.000 0.712 68 K HN 0.386 nan 8.250 nan 0.000 0.441 72 N N 0.000 118.680 118.700 -0.033 0.000 1.763 72 N HA 0.000 4.741 4.740 0.001 0.000 0.220 72 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 72 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 72 N HN 0.000 nan 8.380 nan 0.000 0.667