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 2cez_1_A DATA FIRST_RESID 1 DATA SEQUENCE CRKAGVGQXW KENSPLNVS 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 C HA 0.000 4.470 4.460 0.017 0.000 0.325 1 C C 0.000 175.011 174.990 0.035 0.000 1.270 1 C CA 0.000 59.034 59.018 0.026 0.000 1.963 1 C CB 0.000 27.755 27.740 0.026 0.000 2.134 2 R N -0.525 119.994 120.500 0.031 0.000 3.835 2 R HA -0.298 4.060 4.340 0.030 0.000 0.258 2 R C -0.190 176.128 176.300 0.029 0.000 0.513 2 R CA 2.265 58.388 56.100 0.038 0.000 1.067 2 R CB -1.047 29.289 30.300 0.060 0.000 0.903 2 R HN 0.519 8.803 8.270 0.024 0.000 0.594 3 K N 0.916 121.342 120.400 0.043 0.000 2.665 3 K HA 0.188 4.491 4.320 -0.028 0.000 0.194 3 K C -1.533 175.040 176.600 -0.045 0.000 1.135 3 K CA -0.205 56.080 56.287 -0.003 0.000 1.089 3 K CB 1.419 33.922 32.500 0.006 0.000 0.817 3 K HN 0.346 8.645 8.250 0.082 0.000 0.506 4 A N -0.436 122.396 122.820 0.020 0.000 2.569 4 A HA 0.382 4.614 4.320 -0.146 0.000 0.282 4 A C 0.143 177.752 177.584 0.041 0.000 1.165 4 A CA 0.405 52.457 52.037 0.026 0.000 0.747 4 A CB 1.066 20.259 19.000 0.322 0.000 1.215 4 A HN -0.261 7.918 8.150 0.048 0.000 0.431 5 G N 2.095 110.890 108.800 -0.009 0.000 2.534 5 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.217 5 G HA3 -0.220 3.747 3.960 0.012 0.000 0.217 5 G C 0.135 175.054 174.900 0.033 0.000 1.128 5 G CA 1.776 46.879 45.100 0.006 0.000 0.784 5 G HN 0.708 8.961 8.290 -0.063 0.000 0.542 6 V N 0.379 120.330 119.914 0.062 0.000 2.970 6 V HA -0.046 4.109 4.120 0.058 0.000 0.260 6 V C 0.452 176.598 176.094 0.088 0.000 1.100 6 V CA 0.668 63.019 62.300 0.085 0.000 1.122 6 V CB 0.063 31.965 31.823 0.131 0.000 0.721 6 V HN -0.139 8.053 8.190 0.058 0.032 0.483 7 G N -1.177 107.682 108.800 0.098 0.000 2.288 7 G HA2 -0.298 3.698 3.960 0.060 0.000 0.205 7 G HA3 -0.298 3.705 3.960 0.071 0.000 0.205 7 G C -0.676 174.283 174.900 0.098 0.000 1.071 7 G CA -0.663 44.486 45.100 0.081 0.000 0.788 7 G HN -0.443 7.739 8.290 0.102 0.169 0.491 11 K N 0.886 121.178 120.400 -0.180 0.000 2.684 11 K HA 0.113 4.356 4.320 -0.129 0.000 0.189 11 K C -1.590 174.588 176.600 -0.704 0.000 1.154 11 K CA -0.279 55.909 56.287 -0.164 0.000 1.109 11 K CB 1.241 33.929 32.500 0.313 0.000 0.826 11 K HN -0.376 7.301 8.250 -0.955 0.000 0.501 12 E N 1.449 120.845 120.200 -1.340 0.000 2.481 12 E HA -0.177 3.240 4.350 -1.554 0.000 0.263 12 E C -0.014 176.310 176.600 -0.460 0.000 0.992 12 E CA 0.774 56.493 56.400 -1.135 0.000 0.938 12 E CB 0.429 29.609 29.700 -0.868 0.000 0.933 12 E HN -0.149 7.402 8.360 -1.347 0.000 0.453 13 N N 2.247 120.789 118.700 -0.263 0.000 2.354 13 N HA -0.082 4.596 4.740 -0.103 0.000 0.179 13 N C 0.174 175.625 175.510 -0.099 0.000 1.021 13 N CA 0.881 53.862 53.050 -0.115 0.000 0.887 13 N CB 0.317 38.787 38.487 -0.029 0.000 0.974 13 N HN 0.252 8.488 8.380 -0.239 0.000 0.437 14 S N 1.294 116.927 115.700 -0.112 0.000 2.585 14 S HA 0.068 4.503 4.470 -0.058 0.000 0.273 14 S C -0.942 173.603 174.600 -0.092 0.000 1.339 14 S CA -1.374 56.776 58.200 -0.083 0.000 1.028 14 S CB 0.771 63.928 63.200 -0.072 0.000 0.906 14 S HN -0.070 8.155 8.310 -0.142 0.000 0.528 15 P HA 0.057 4.436 4.420 -0.069 0.000 0.229 15 P C -0.549 176.714 177.300 -0.061 0.000 1.160 15 P CA 0.733 63.796 63.100 -0.061 0.000 0.777 15 P CB 0.409 32.084 31.700 -0.043 0.000 0.814 16 L N -8.564 112.623 121.223 -0.059 0.000 4.491 16 L HA -0.407 3.906 4.340 -0.045 0.000 0.433 16 L C -0.985 175.861 176.870 -0.039 0.000 1.135 16 L CA 1.438 56.246 54.840 -0.053 0.000 0.971 16 L CB -2.429 39.587 42.059 -0.072 0.000 1.949 16 L HN -0.112 8.045 8.230 -0.057 0.038 0.953 17 N N -4.819 113.860 118.700 -0.035 0.000 2.815 17 N HA -0.267 4.458 4.740 -0.025 0.000 0.248 17 N C 0.254 175.748 175.510 -0.027 0.000 1.110 17 N CA 0.426 53.460 53.050 -0.027 0.000 0.699 17 N CB -0.590 37.884 38.487 -0.021 0.000 1.040 17 N HN -0.030 8.209 8.380 -0.038 0.119 0.555 18 V N -1.050 118.845 119.914 -0.032 0.000 2.469 18 V HA -0.296 3.807 4.120 -0.029 0.000 0.251 18 V C 0.881 176.961 176.094 -0.023 0.000 1.064 18 V CA 2.931 65.213 62.300 -0.030 0.000 1.066 18 V CB 0.176 31.977 31.823 -0.036 0.000 0.667 18 V HN -0.107 8.060 8.190 -0.038 0.000 0.461 19 S N 0.000 115.687 115.700 -0.022 0.000 2.498 19 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 19 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 19 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 19 S HN 0.000 8.272 8.310 -0.024 0.023 0.517