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 1vyj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAVLQKKITD YFHPKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 A N -0.318 122.505 122.820 0.005 0.000 2.435 2 A HA 0.365 4.685 4.320 0.000 0.000 0.686 2 A C 0.035 177.622 177.584 0.005 0.000 0.139 2 A CA 0.055 52.096 52.037 0.006 0.000 0.027 2 A CB -0.780 18.223 19.000 0.005 0.000 3.972 2 A HN 0.958 nan 8.150 nan 0.000 0.548 3 V N 0.184 120.101 119.914 0.006 0.000 3.601 3 V HA 0.228 4.348 4.120 0.000 0.000 0.188 3 V C -0.005 176.092 176.094 0.004 0.000 1.532 3 V CA 1.023 63.325 62.300 0.004 0.000 1.069 3 V CB -0.091 31.734 31.823 0.003 0.000 1.084 3 V HN 1.148 nan 8.190 nan 0.000 0.537 4 L N 1.717 122.943 121.223 0.005 0.000 2.313 4 L HA 0.625 4.965 4.340 0.000 0.000 0.283 4 L C -0.156 176.720 176.870 0.009 0.000 1.013 4 L CA -0.131 54.712 54.840 0.004 0.000 0.816 4 L CB 1.684 43.743 42.059 0.001 0.000 1.236 4 L HN 0.144 nan 8.230 nan 0.000 0.419 5 Q N 4.372 124.177 119.800 0.009 0.000 2.286 5 Q HA 0.136 4.477 4.340 0.000 0.000 0.267 5 Q C -0.553 175.460 176.000 0.021 0.000 1.028 5 Q CA 0.135 55.947 55.803 0.015 0.000 0.901 5 Q CB 0.765 29.509 28.738 0.010 0.000 1.183 5 Q HN 0.306 nan 8.270 nan 0.000 0.392 6 K N 2.607 123.033 120.400 0.045 0.000 2.102 6 K HA 0.356 4.676 4.320 0.000 0.000 0.244 6 K C -0.201 176.443 176.600 0.074 0.000 1.021 6 K CA -0.424 55.900 56.287 0.062 0.000 0.913 6 K CB 0.765 33.357 32.500 0.153 0.000 1.062 6 K HN 0.371 nan 8.250 nan 0.000 0.485 7 K N 0.808 121.243 120.400 0.057 0.000 2.259 7 K HA 0.332 4.652 4.320 0.000 0.000 0.249 7 K C 1.326 177.976 176.600 0.083 0.000 0.942 7 K CA -0.687 55.627 56.287 0.044 0.000 0.816 7 K CB 1.359 33.862 32.500 0.005 0.000 1.155 7 K HN 0.259 nan 8.250 nan 0.000 0.428 8 I N 1.561 122.148 120.570 0.028 0.000 2.399 8 I HA -0.244 3.926 4.170 0.000 0.000 0.254 8 I C 1.766 177.855 176.117 -0.046 0.000 1.146 8 I CA 1.874 63.137 61.300 -0.062 0.000 1.412 8 I CB -1.047 36.927 38.000 -0.043 0.000 1.076 8 I HN 0.789 nan 8.210 nan 0.000 0.432 9 T N -2.836 111.731 114.554 0.021 0.000 3.085 9 T HA -0.025 4.325 4.350 0.000 0.000 0.263 9 T C 1.089 175.827 174.700 0.065 0.000 1.127 9 T CA 0.402 62.545 62.100 0.071 0.000 1.103 9 T CB -0.214 68.695 68.868 0.068 0.000 0.921 9 T HN 0.158 nan 8.240 nan 0.000 0.510 10 D N 0.166 120.510 120.400 -0.092 0.000 2.349 10 D HA 0.143 4.783 4.640 0.000 0.000 0.224 10 D C 0.337 176.353 176.300 -0.474 0.000 1.029 10 D CA 0.462 54.288 54.000 -0.289 0.000 0.879 10 D CB 0.005 40.468 40.800 -0.562 0.000 0.906 10 D HN 0.604 nan 8.370 nan 0.000 0.528 11 Y N -1.620 118.565 120.300 -0.191 0.000 2.619 11 Y HA 0.203 4.753 4.550 0.000 0.000 0.273 11 Y C 0.186 175.880 175.900 -0.343 0.000 1.175 11 Y CA -0.509 57.401 58.100 -0.316 0.000 1.157 11 Y CB 0.615 38.764 38.460 -0.518 0.000 1.329 11 Y HN -0.251 nan 8.280 nan 0.000 0.503 12 F N 1.179 121.032 119.950 -0.163 0.000 2.458 12 F HA 0.534 5.061 4.527 0.000 0.000 0.336 12 F C -0.184 175.535 175.800 -0.135 0.000 1.114 12 F CA -1.618 56.247 58.000 -0.224 0.000 0.987 12 F CB 0.538 39.510 39.000 -0.046 0.000 1.130 12 F HN -0.016 nan 8.300 nan 0.000 0.458 13 H N 1.027 120.235 119.070 0.231 0.000 2.797 13 H HA 0.518 5.074 4.556 0.000 0.000 0.372 13 H C -2.162 173.218 175.328 0.087 0.000 1.168 13 H CA -2.169 53.953 56.048 0.124 0.000 1.163 13 H CB 1.386 31.201 29.762 0.089 0.000 1.778 13 H HN 0.343 nan 8.280 nan 0.000 0.551 14 P HA 0.004 nan 4.420 nan 0.000 0.266 14 P C 0.295 177.647 177.300 0.088 0.000 1.195 14 P CA -0.105 63.059 63.100 0.108 0.000 0.768 14 P CB 1.034 32.780 31.700 0.077 0.000 0.838 15 K N 0.792 121.225 120.400 0.055 0.000 2.459 15 K HA 0.039 4.360 4.320 0.000 0.000 0.193 15 K C 0.419 177.037 176.600 0.030 0.000 1.030 15 K CA 0.818 57.127 56.287 0.037 0.000 1.026 15 K CB 0.157 32.666 32.500 0.016 0.000 0.809 15 K HN 0.226 nan 8.250 nan 0.000 0.504 16 K N 0.000 120.418 120.400 0.030 0.000 2.780 16 K HA 0.000 4.320 4.320 0.000 0.000 0.191 16 K CA 0.000 56.302 56.287 0.025 0.000 0.838 16 K CB 0.000 32.510 32.500 0.017 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543