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 3bkd_1_H DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IXGILHLILW ILDRL 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 22 S CB 0.000 63.200 63.200 0.000 0.000 0.593 23 S N 1.517 117.217 115.700 -0.000 0.000 2.572 23 S HA 0.247 4.718 4.470 0.002 0.000 0.279 23 S C -0.039 174.561 174.600 -0.000 0.000 1.341 23 S CA -0.291 57.909 58.200 -0.000 0.000 1.043 23 S CB 0.095 63.295 63.200 -0.000 0.000 0.887 23 S HN 0.689 nan 8.310 nan 0.000 0.516 24 D N 2.392 122.792 120.400 -0.001 0.000 2.455 24 D HA 0.023 4.664 4.640 0.002 0.000 0.241 24 D C -1.266 175.033 176.300 -0.000 0.000 1.138 24 D CA -1.490 52.509 54.000 -0.001 0.000 0.877 24 D CB 1.017 41.816 40.800 -0.001 0.000 1.187 24 D HN 0.169 nan 8.370 nan 0.000 0.451 25 P HA -0.127 nan 4.420 nan 0.000 0.219 25 P C 1.796 179.096 177.300 0.000 0.000 1.146 25 P CA 0.726 63.826 63.100 0.000 0.000 0.808 25 P CB 0.291 31.991 31.700 0.000 0.000 0.779 26 L N -1.011 120.212 121.223 -0.001 0.000 2.141 26 L HA -0.097 4.244 4.340 0.002 0.000 0.209 26 L C 2.579 179.449 176.870 -0.001 0.000 1.094 26 L CA 1.067 55.906 54.840 -0.001 0.000 0.763 26 L CB -0.792 41.266 42.059 -0.002 0.000 0.908 26 L HN -0.129 nan 8.230 nan 0.000 0.437 27 V N -0.999 118.915 119.914 -0.001 0.000 2.407 27 V HA -0.169 3.952 4.120 0.002 0.000 0.245 27 V C 2.424 178.519 176.094 0.001 0.000 1.041 27 V CA 1.039 63.338 62.300 -0.001 0.000 1.040 27 V CB 0.020 31.842 31.823 -0.001 0.000 0.671 27 V HN 0.161 nan 8.190 nan 0.000 0.455 28 V N 0.692 120.607 119.914 0.002 0.000 2.332 28 V HA -0.272 3.849 4.120 0.002 0.000 0.248 28 V C 2.732 178.828 176.094 0.005 0.000 1.055 28 V CA 2.160 64.462 62.300 0.003 0.000 1.038 28 V CB -1.198 30.627 31.823 0.003 0.000 0.651 28 V HN 0.548 nan 8.190 nan 0.000 0.450 29 A N 0.020 122.842 122.820 0.003 0.000 1.873 29 A HA -0.072 4.250 4.320 0.002 0.000 0.215 29 A C 2.447 180.034 177.584 0.005 0.000 1.186 29 A CA 2.027 54.066 52.037 0.004 0.000 0.616 29 A CB -0.877 18.124 19.000 0.002 0.000 0.823 29 A HN 0.566 nan 8.150 nan 0.000 0.442 30 A N -0.398 122.424 122.820 0.003 0.000 1.908 30 A HA -0.096 4.225 4.320 0.002 0.000 0.218 30 A C 2.431 180.020 177.584 0.009 0.000 1.181 30 A CA 2.160 54.199 52.037 0.003 0.000 0.627 30 A CB -0.913 18.087 19.000 -0.001 0.000 0.818 30 A HN 0.464 nan 8.150 nan 0.000 0.445 31 S N -0.268 115.436 115.700 0.008 0.000 2.368 31 S HA -0.032 4.440 4.470 0.002 0.000 0.225 31 S C 1.102 175.713 174.600 0.017 0.000 1.030 31 S CA 0.766 58.973 58.200 0.011 0.000 0.999 31 S CB -0.528 62.676 63.200 0.007 0.000 0.844 31 S HN 0.522 nan 8.310 nan 0.000 0.459 35 I N 0.983 121.585 120.570 0.054 0.000 2.099 35 I HA -0.121 4.051 4.170 0.002 0.000 0.239 35 I C 2.588 178.741 176.117 0.061 0.000 1.066 35 I CA 1.382 62.709 61.300 0.044 0.000 1.324 35 I CB -0.207 37.812 38.000 0.031 0.000 1.037 35 I HN 0.253 nan 8.210 nan 0.000 0.401 36 L N 0.556 121.823 121.223 0.072 0.000 2.013 36 L HA -0.328 4.013 4.340 0.002 0.000 0.212 36 L C 2.646 179.597 176.870 0.136 0.000 1.073 36 L CA 2.108 56.999 54.840 0.086 0.000 0.753 36 L CB -1.105 40.998 42.059 0.074 0.000 0.890 36 L HN 0.331 nan 8.230 nan 0.000 0.432 37 H N -0.885 118.212 119.070 0.044 0.000 2.319 37 H HA -0.176 4.382 4.556 0.003 0.000 0.299 37 H C 2.198 177.590 175.328 0.107 0.000 1.092 37 H CA 2.198 58.284 56.048 0.063 0.000 1.302 37 H CB 0.089 29.872 29.762 0.036 0.000 1.373 37 H HN 0.422 nan 8.280 nan 0.000 0.497 38 L N 0.283 121.478 121.223 -0.047 0.000 2.141 38 L HA -0.150 4.191 4.340 0.002 0.000 0.209 38 L C 2.715 179.629 176.870 0.073 0.000 1.094 38 L CA 0.583 55.381 54.840 -0.071 0.000 0.763 38 L CB -0.225 41.793 42.059 -0.069 0.000 0.908 38 L HN 0.307 nan 8.230 nan 0.000 0.437 39 I N -0.120 120.490 120.570 0.066 0.000 2.163 39 I HA -0.332 3.840 4.170 0.002 0.000 0.243 39 I C 2.376 178.536 176.117 0.073 0.000 1.085 39 I CA 1.514 62.856 61.300 0.069 0.000 1.347 39 I CB -0.231 37.800 38.000 0.053 0.000 1.044 39 I HN 0.203 nan 8.210 nan 0.000 0.408 40 L N -1.123 120.151 121.223 0.084 0.000 2.083 40 L HA -0.226 4.115 4.340 0.002 0.000 0.209 40 L C 2.437 179.347 176.870 0.067 0.000 1.083 40 L CA 1.407 56.292 54.840 0.076 0.000 0.752 40 L CB -0.699 41.428 42.059 0.113 0.000 0.899 40 L HN 0.424 nan 8.230 nan 0.000 0.433 41 W N 1.189 122.430 121.300 -0.098 0.000 2.355 41 W HA -0.189 4.470 4.660 -0.001 0.000 0.309 41 W C 2.285 178.761 176.519 -0.071 0.000 1.206 41 W CA 1.540 58.815 57.345 -0.117 0.000 1.284 41 W CB -0.076 29.241 29.460 -0.239 0.000 1.145 41 W HN -0.043 nan 8.180 nan 0.000 0.502 42 I N 0.226 120.881 120.570 0.142 0.000 2.179 42 I HA -0.351 3.820 4.170 0.002 0.000 0.242 42 I C 2.433 178.478 176.117 -0.120 0.000 1.088 42 I CA 1.340 62.648 61.300 0.014 0.000 1.357 42 I CB -0.818 37.261 38.000 0.132 0.000 1.051 42 I HN -0.012 nan 8.210 nan 0.000 0.409 43 L N 0.241 121.423 121.223 -0.069 0.000 2.012 43 L HA -0.286 4.055 4.340 0.002 0.000 0.210 43 L C 2.237 179.030 176.870 -0.129 0.000 1.073 43 L CA 1.773 56.568 54.840 -0.075 0.000 0.748 43 L CB -0.748 41.289 42.059 -0.037 0.000 0.891 43 L HN 0.292 nan 8.230 nan 0.000 0.431 44 D N -0.081 120.210 120.400 -0.181 0.000 2.144 44 D HA -0.224 4.417 4.640 0.002 0.000 0.199 44 D C 2.240 178.361 176.300 -0.297 0.000 0.984 44 D CA 0.881 54.749 54.000 -0.220 0.000 0.834 44 D CB 0.097 40.752 40.800 -0.242 0.000 0.955 44 D HN -0.049 nan 8.370 nan 0.000 0.465 45 R N -0.428 119.803 120.500 -0.447 0.000 2.235 45 R HA 0.092 4.434 4.340 0.002 0.000 0.213 45 R C 0.283 176.434 176.300 -0.249 0.000 1.059 45 R CA 0.179 55.998 56.100 -0.467 0.000 0.997 45 R CB -0.499 29.331 30.300 -0.784 0.000 0.884 45 R HN 0.108 nan 8.270 nan 0.000 0.462 46 L N 0.000 121.114 121.223 -0.182 0.000 0.000 46 L HA 0.000 4.341 4.340 0.002 0.000 0.000 46 L CA 0.000 54.775 54.840 -0.108 0.000 0.000 46 L CB 0.000 42.011 42.059 -0.079 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000