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 2wss_1_Z DATA FIRST_RESID 17 DATA SEQUENCE REYRTKRQXX XXXXXXXXXX XXXLDRELFK LK 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.315 176.300 0.026 0.000 0.893 17 R CA 0.000 56.113 56.100 0.021 0.000 0.921 17 R CB 0.000 30.309 30.300 0.014 0.000 0.687 18 E N 0.891 121.123 120.200 0.053 0.000 2.004 18 E HA -0.118 4.232 4.350 0.000 0.000 0.192 18 E C 0.976 177.631 176.600 0.091 0.000 0.987 18 E CA 1.305 57.745 56.400 0.066 0.000 0.822 18 E CB -0.210 29.536 29.700 0.077 0.000 0.779 18 E HN 0.270 nan 8.360 nan 0.000 0.458 19 Y N 1.914 122.214 120.300 0.001 0.000 2.488 19 Y HA 0.054 4.604 4.550 -0.000 0.000 0.319 19 Y C 1.620 177.520 175.900 0.001 0.000 1.212 19 Y CA 0.202 58.302 58.100 0.001 0.000 1.273 19 Y CB -0.065 38.395 38.460 0.001 0.000 1.074 19 Y HN -0.043 nan 8.280 nan 0.000 0.503 20 R N -1.442 118.980 120.500 -0.129 0.000 2.009 20 R HA 0.013 4.353 4.340 0.000 0.000 0.206 20 R C 1.862 178.064 176.300 -0.164 0.000 1.356 20 R CA 1.048 57.044 56.100 -0.173 0.000 1.088 20 R CB -0.890 29.379 30.300 -0.051 0.000 0.959 20 R HN 0.123 nan 8.270 nan 0.000 0.469 21 T N 2.201 116.701 114.554 -0.090 0.000 3.320 21 T HA -0.043 4.307 4.350 0.000 0.000 0.258 21 T C 1.211 175.863 174.700 -0.081 0.000 1.176 21 T CA 0.905 62.962 62.100 -0.072 0.000 1.037 21 T CB -0.116 68.727 68.868 -0.041 0.000 0.958 21 T HN 0.178 nan 8.240 nan 0.000 0.545 22 K N 0.894 121.220 120.400 -0.122 0.000 2.323 22 K HA 0.099 4.419 4.320 0.000 0.000 0.197 22 K C 1.956 178.482 176.600 -0.123 0.000 1.043 22 K CA 0.562 56.784 56.287 -0.107 0.000 0.997 22 K CB -0.135 32.303 32.500 -0.103 0.000 0.807 22 K HN 0.431 nan 8.250 nan 0.000 0.497 23 R N 0.454 120.847 120.500 -0.179 0.000 2.362 23 R HA 0.230 4.570 4.340 0.000 0.000 0.227 23 R C 0.214 176.457 176.300 -0.095 0.000 0.905 23 R CA -0.412 55.599 56.100 -0.148 0.000 1.067 23 R CB -0.127 30.042 30.300 -0.218 0.000 1.078 23 R HN 0.144 nan 8.270 nan 0.000 0.516 41 D N -0.456 119.953 120.400 0.015 0.000 2.433 41 D HA 0.226 4.866 4.640 0.000 0.000 0.211 41 D C 1.198 177.517 176.300 0.031 0.000 1.114 41 D CA 0.048 54.063 54.000 0.024 0.000 0.837 41 D CB 0.476 41.289 40.800 0.022 0.000 0.984 41 D HN 0.056 nan 8.370 nan 0.000 0.505 42 R N 0.686 121.198 120.500 0.021 0.000 2.526 42 R HA 0.076 4.416 4.340 0.000 0.000 0.223 42 R C 0.080 176.404 176.300 0.041 0.000 1.250 42 R CA 0.571 56.684 56.100 0.021 0.000 1.227 42 R CB 0.079 30.384 30.300 0.007 0.000 1.109 42 R HN 0.236 nan 8.270 nan 0.000 0.499 43 E N -0.555 119.679 120.200 0.056 0.000 2.835 43 E HA 0.011 4.361 4.350 0.000 0.000 0.183 43 E C -0.305 176.342 176.600 0.077 0.000 0.934 43 E CA -0.033 56.407 56.400 0.066 0.000 1.324 43 E CB 0.558 30.283 29.700 0.043 0.000 1.038 43 E HN 0.016 nan 8.360 nan 0.000 0.481 44 L N 0.599 121.881 121.223 0.097 0.000 2.791 44 L HA 0.342 4.682 4.340 0.000 0.000 0.239 44 L C 0.391 177.352 176.870 0.152 0.000 1.203 44 L CA 0.410 55.306 54.840 0.092 0.000 1.002 44 L CB 0.088 42.191 42.059 0.073 0.000 1.295 44 L HN 0.159 nan 8.230 nan 0.000 0.504 45 F N -0.782 119.169 119.950 0.001 0.000 2.334 45 F HA 0.140 4.667 4.527 0.000 0.000 0.269 45 F C 1.735 177.536 175.800 0.001 0.000 0.879 45 F CA 0.027 58.027 58.000 0.001 0.000 1.102 45 F CB 0.201 39.201 39.000 0.001 0.000 1.032 45 F HN 0.015 nan 8.300 nan 0.000 0.782 46 K N 0.946 121.489 120.400 0.238 0.000 2.591 46 K HA 0.150 4.470 4.320 0.000 0.000 0.197 46 K C 0.569 177.171 176.600 0.004 0.000 1.026 46 K CA 1.300 57.652 56.287 0.108 0.000 1.127 46 K CB -0.173 32.432 32.500 0.174 0.000 0.871 46 K HN 0.524 nan 8.250 nan 0.000 0.507 47 L N -0.465 120.740 121.223 -0.029 0.000 2.766 47 L HA 0.235 4.575 4.340 0.000 0.000 0.241 47 L C 0.495 177.319 176.870 -0.078 0.000 1.080 47 L CA -0.357 54.461 54.840 -0.037 0.000 0.909 47 L CB 0.314 42.368 42.059 -0.008 0.000 1.277 47 L HN 0.087 nan 8.230 nan 0.000 0.510 48 K N 0.000 120.323 120.400 -0.129 0.000 0.000 48 K HA 0.000 4.320 4.320 0.000 0.000 0.000 48 K CA 0.000 56.194 56.287 -0.154 0.000 0.000 48 K CB 0.000 32.362 32.500 -0.229 0.000 0.000 48 K HN 0.000 nan 8.250 nan 0.000 0.000