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 3iec_1_G DATA FIRST_RESID 948 DATA SEQUENCE FPLKRHDKVD DLSK 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 948 F HA 0.000 nan 4.527 nan 0.000 0.279 948 F C 0.000 175.817 175.800 0.028 0.000 0.967 948 F CA 0.000 58.014 58.000 0.024 0.000 1.383 948 F CB 0.000 39.020 39.000 0.033 0.000 1.145 949 P HA 0.191 nan 4.420 nan 0.000 0.266 949 P C -0.772 176.603 177.300 0.125 0.000 1.195 949 P CA -0.405 62.770 63.100 0.124 0.000 0.768 949 P CB 0.690 32.449 31.700 0.098 0.000 0.838 950 L N 3.727 125.003 121.223 0.088 0.000 2.418 950 L HA 0.216 4.557 4.340 0.000 0.000 0.274 950 L C 0.389 177.297 176.870 0.064 0.000 1.135 950 L CA 0.041 54.930 54.840 0.082 0.000 0.870 950 L CB -0.107 41.987 42.059 0.058 0.000 1.154 950 L HN 0.638 nan 8.230 nan 0.000 0.462 951 K N 4.721 125.166 120.400 0.074 0.000 2.532 951 K HA 0.496 4.816 4.320 0.000 0.000 0.265 951 K C -1.109 175.505 176.600 0.025 0.000 0.948 951 K CA -1.051 55.246 56.287 0.017 0.000 0.842 951 K CB 1.600 34.074 32.500 -0.043 0.000 1.392 951 K HN 0.421 nan 8.250 nan 0.000 0.436 952 R N 1.912 122.401 120.500 -0.018 0.000 2.537 952 R HA 0.141 4.481 4.340 0.000 0.000 0.280 952 R C -0.280 175.967 176.300 -0.089 0.000 1.058 952 R CA -0.000 56.099 56.100 -0.001 0.000 1.057 952 R CB 0.264 30.559 30.300 -0.008 0.000 0.973 952 R HN 0.507 nan 8.270 nan 0.000 0.438 953 H N 0.896 119.962 119.070 -0.007 0.000 2.572 953 H HA 0.139 4.695 4.556 0.000 0.000 0.359 953 H C -0.615 174.707 175.328 -0.010 0.000 1.134 953 H CA -0.884 55.157 56.048 -0.012 0.000 1.187 953 H CB 1.935 31.685 29.762 -0.019 0.000 1.597 953 H HN 0.486 nan 8.280 nan 0.000 0.524 954 D N 2.072 122.532 120.400 0.100 0.000 2.423 954 D HA 0.029 4.670 4.640 0.000 0.000 0.238 954 D C 0.148 176.481 176.300 0.056 0.000 1.142 954 D CA 0.242 54.276 54.000 0.056 0.000 0.884 954 D CB 1.076 41.895 40.800 0.032 0.000 1.199 954 D HN 0.282 nan 8.370 nan 0.000 0.438 955 K N 0.322 120.742 120.400 0.033 0.000 2.382 955 K HA 0.279 4.599 4.320 0.000 0.000 0.275 955 K C -0.537 176.073 176.600 0.015 0.000 1.009 955 K CA -0.235 56.065 56.287 0.021 0.000 0.970 955 K CB 0.750 33.259 32.500 0.014 0.000 0.934 955 K HN 0.098 nan 8.250 nan 0.000 0.479 956 V N 3.181 123.100 119.914 0.008 0.000 2.487 956 V HA 0.024 4.144 4.120 0.000 0.000 0.298 956 V C 0.311 176.405 176.094 0.000 0.000 1.028 956 V CA -0.618 61.685 62.300 0.004 0.000 0.860 956 V CB 1.641 33.464 31.823 0.001 0.000 0.991 956 V HN 0.773 nan 8.190 nan 0.000 0.427 957 D N 1.787 122.187 120.400 0.001 0.000 2.117 957 D HA -0.059 4.581 4.640 0.000 0.000 0.198 957 D C 0.589 176.887 176.300 -0.003 0.000 0.982 957 D CA 1.515 55.515 54.000 -0.001 0.000 0.828 957 D CB 0.330 41.130 40.800 -0.000 0.000 0.967 957 D HN 0.599 nan 8.370 nan 0.000 0.464 958 D N -0.229 120.169 120.400 -0.003 0.000 2.408 958 D HA 0.159 4.799 4.640 0.000 0.000 0.261 958 D C 0.946 177.242 176.300 -0.007 0.000 1.190 958 D CA -0.275 53.722 54.000 -0.005 0.000 0.910 958 D CB 0.583 41.381 40.800 -0.004 0.000 1.097 958 D HN -0.081 nan 8.370 nan 0.000 0.522 959 L N 1.341 122.559 121.223 -0.010 0.000 2.456 959 L HA -0.068 4.272 4.340 0.000 0.000 0.224 959 L C 1.998 178.860 176.870 -0.014 0.000 1.148 959 L CA 0.441 55.273 54.840 -0.014 0.000 0.825 959 L CB -0.138 41.910 42.059 -0.019 0.000 0.937 959 L HN 0.216 nan 8.230 nan 0.000 0.450 960 S N -0.337 115.357 115.700 -0.010 0.000 2.528 960 S HA -0.074 4.396 4.470 0.000 0.000 0.244 960 S C 0.709 175.304 174.600 -0.009 0.000 0.982 960 S CA 0.989 59.183 58.200 -0.009 0.000 0.953 960 S CB -0.321 62.875 63.200 -0.007 0.000 0.754 960 S HN 0.388 nan 8.310 nan 0.000 0.529 961 K N 0.000 120.395 120.400 -0.008 0.000 2.780 961 K HA 0.000 4.320 4.320 0.000 0.000 0.191 961 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 961 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 961 K HN 0.000 nan 8.250 nan 0.000 0.543