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 1ncp_1_N DATA FIRST_RESID 1 DATA SEQUENCE VKCFNCGKEG HTARNCR 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 V HA 0.000 4.080 4.120 -0.067 0.000 0.244 1 V C 0.000 176.059 176.094 -0.059 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 2 K N 2.405 122.795 120.400 -0.016 0.000 2.334 2 K HA 0.316 4.614 4.320 -0.038 0.000 0.265 2 K C -1.792 174.833 176.600 0.041 0.000 1.039 2 K CA -1.142 55.145 56.287 0.000 0.000 0.920 2 K CB 0.314 32.840 32.500 0.043 0.000 1.160 2 K HN -0.288 7.967 8.250 0.008 0.000 0.451 3 C N 3.978 123.271 119.300 -0.011 0.000 2.370 3 C HA 0.298 4.850 4.460 0.153 0.000 0.354 3 C C 0.640 175.687 174.990 0.095 0.000 1.218 3 C CA -1.201 57.861 59.018 0.074 0.000 2.154 3 C CB 1.545 29.292 27.740 0.012 0.000 2.391 3 C HN 0.580 8.763 8.230 -0.080 0.000 0.540 4 F N 3.948 123.918 119.950 0.034 0.000 2.720 4 F HA 0.185 4.720 4.527 0.014 0.000 0.301 4 F C 0.143 175.961 175.800 0.030 0.000 1.103 4 F CA 1.113 59.127 58.000 0.024 0.000 1.291 4 F CB 0.796 39.808 39.000 0.020 0.000 1.086 4 F HN 0.326 8.818 8.300 0.319 0.000 0.592 5 N N -0.188 118.619 118.700 0.179 0.000 2.324 5 N HA -0.073 4.740 4.740 0.122 0.000 0.192 5 N C 1.421 176.972 175.510 0.068 0.000 1.046 5 N CA 2.040 55.162 53.050 0.121 0.000 0.898 5 N CB 1.312 39.869 38.487 0.118 0.000 1.079 5 N HN -0.354 8.146 8.380 0.199 0.000 0.456 6 C N -4.314 115.040 119.300 0.089 0.000 2.524 6 C HA 0.379 4.860 4.460 0.035 0.000 0.284 6 C C 0.875 175.869 174.990 0.006 0.000 1.346 6 C CA 0.061 59.113 59.018 0.057 0.000 1.739 6 C CB 2.164 29.965 27.740 0.101 0.000 2.119 6 C HN -0.093 8.225 8.230 0.147 0.000 0.501 7 G N 2.146 110.942 108.800 -0.008 0.000 2.173 7 G HA2 -0.329 3.733 3.960 -0.100 0.000 0.174 7 G HA3 -0.329 3.581 3.960 -0.084 0.000 0.174 7 G C -1.114 173.729 174.900 -0.095 0.000 1.025 7 G CA -0.319 44.735 45.100 -0.077 0.000 0.706 7 G HN -0.389 7.926 8.290 0.042 0.000 0.499 8 K N -0.113 120.205 120.400 -0.136 0.000 2.144 8 K HA 0.072 4.336 4.320 -0.093 0.000 0.270 8 K C -0.074 176.380 176.600 -0.244 0.000 1.005 8 K CA -0.705 55.483 56.287 -0.165 0.000 0.932 8 K CB 1.073 33.501 32.500 -0.121 0.000 1.021 8 K HN -0.640 7.534 8.250 -0.127 0.000 0.462 9 E N 3.407 123.518 120.200 -0.148 0.000 1.964 9 E HA 0.088 4.584 4.350 -0.137 -0.228 0.264 9 E C -0.403 176.130 176.600 -0.111 0.000 1.120 9 E CA -0.253 56.073 56.400 -0.123 0.000 1.061 9 E CB -1.257 28.401 29.700 -0.070 0.000 1.190 9 E HN 0.387 8.687 8.360 -0.102 0.000 0.459 10 G N 2.826 111.526 108.800 -0.167 0.000 3.851 10 G HA2 0.145 4.085 3.960 -0.034 0.000 0.194 10 G HA3 0.145 4.087 3.960 -0.030 0.000 0.194 10 G C -0.758 174.128 174.900 -0.022 0.000 1.402 10 G CA 0.841 45.900 45.100 -0.068 0.000 0.901 10 G HN -0.215 7.867 8.290 -0.288 0.035 0.685 11 H N -1.025 118.053 119.070 0.012 0.000 2.858 11 H HA 0.542 5.106 4.556 0.015 0.000 0.318 11 H C -1.835 173.508 175.328 0.024 0.000 1.419 11 H CA -1.803 54.255 56.048 0.016 0.000 1.373 11 H CB 1.708 31.479 29.762 0.015 0.000 1.915 11 H HN -0.393 7.516 8.280 -0.617 0.000 0.704 12 T N -6.720 108.005 114.554 0.285 0.000 2.927 12 T HA 0.209 4.641 4.350 0.137 0.000 0.286 12 T C 0.871 175.723 174.700 0.255 0.000 1.040 12 T CA -1.891 60.328 62.100 0.197 0.000 1.010 12 T CB 2.604 71.538 68.868 0.109 0.000 1.177 12 T HN -0.285 8.129 8.240 0.290 0.000 0.546 13 A N 0.845 123.771 122.820 0.178 0.000 2.176 13 A HA -0.112 4.315 4.320 0.178 0.000 0.214 13 A C -0.462 177.170 177.584 0.081 0.000 1.327 13 A CA 1.102 53.228 52.037 0.148 0.000 1.015 13 A CB -1.634 17.449 19.000 0.139 0.000 0.818 13 A HN 0.673 8.913 8.150 0.151 0.000 0.500 14 R N -1.408 119.134 120.500 0.070 0.000 2.087 14 R HA -0.062 4.292 4.340 0.023 0.000 0.213 14 R C 0.997 177.297 176.300 0.000 0.000 1.137 14 R CA 1.098 57.216 56.100 0.029 0.000 1.022 14 R CB 0.997 31.314 30.300 0.030 0.000 0.920 14 R HN 0.195 8.366 8.270 0.103 0.161 0.451 15 N N -1.577 117.108 118.700 -0.026 0.000 2.546 15 N HA 0.167 4.877 4.740 -0.049 0.000 0.286 15 N C -1.495 173.921 175.510 -0.157 0.000 1.259 15 N CA 0.104 53.109 53.050 -0.074 0.000 0.939 15 N CB -0.042 38.401 38.487 -0.073 0.000 1.243 15 N HN 0.047 8.421 8.380 -0.009 0.000 0.511 16 C N -1.298 117.931 119.300 -0.119 0.000 2.656 16 C HA 0.297 4.609 4.460 -0.247 0.000 0.404 16 C C -1.404 173.556 174.990 -0.049 0.000 1.423 16 C CA -1.489 57.443 59.018 -0.143 0.000 1.784 16 C CB 1.265 28.972 27.740 -0.054 0.000 2.093 16 C HN -0.380 7.746 8.230 -0.051 0.073 0.492 17 R N 0.000 120.486 120.500 -0.023 0.000 0.000 17 R HA 0.000 4.341 4.340 0.001 0.000 0.000 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 17 R CB 0.000 30.293 30.300 -0.012 0.000 0.000 17 R HN 0.000 8.257 8.270 -0.022 0.000 0.000