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 1p23_1_C DATA FIRST_RESID 1 DATA SEQUENCE CYLRRFFKAK KLIE 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 4.505 4.460 0.076 0.000 0.325 1 C C 0.000 175.115 174.990 0.208 0.000 1.270 1 C CA 0.000 59.085 59.018 0.112 0.000 1.963 1 C CB 0.000 27.800 27.740 0.100 0.000 2.134 2 Y N -3.691 116.657 120.300 0.080 0.000 2.560 2 Y HA 0.008 4.602 4.550 0.072 0.000 0.308 2 Y C -0.971 175.033 175.900 0.172 0.000 0.945 2 Y CA 1.150 59.302 58.100 0.086 0.000 0.911 2 Y CB -0.839 37.647 38.460 0.045 0.000 1.405 2 Y HN -0.533 7.718 8.280 -0.050 0.000 0.569 3 L N 2.678 123.287 121.223 -1.024 0.000 2.064 3 L HA -0.343 3.697 4.340 -0.500 0.000 0.216 3 L C 1.658 178.696 176.870 0.281 0.000 1.077 3 L CA 3.355 57.959 54.840 -0.393 0.000 0.766 3 L CB -1.147 40.766 42.059 -0.244 0.000 0.890 3 L HN -0.039 7.534 8.230 -1.096 0.000 0.435 4 R N -2.534 118.078 120.500 0.187 0.000 2.103 4 R HA -0.305 4.195 4.340 0.267 0.000 0.242 4 R C 2.381 178.553 176.300 -0.213 0.000 1.142 4 R CA 3.379 59.530 56.100 0.086 0.000 0.960 4 R CB -1.001 29.359 30.300 0.100 0.000 0.858 4 R HN 0.494 8.805 8.270 0.074 0.004 0.439 5 R N -1.525 118.971 120.500 -0.008 0.000 2.313 5 R HA -0.146 4.136 4.340 -0.097 0.000 0.199 5 R C 0.662 177.010 176.300 0.081 0.000 0.958 5 R CA 2.001 58.106 56.100 0.008 0.000 1.047 5 R CB -0.341 30.029 30.300 0.116 0.000 0.955 5 R HN 0.284 8.476 8.270 0.077 0.125 0.481 6 F N 1.357 121.285 119.950 -0.036 0.000 2.480 6 F HA 0.153 4.722 4.527 0.070 0.000 0.280 6 F C 0.083 175.884 175.800 0.002 0.000 1.002 6 F CA 1.447 59.480 58.000 0.056 0.000 1.325 6 F CB 2.198 41.327 39.000 0.215 0.000 1.134 6 F HN -0.115 8.083 8.300 0.233 0.242 0.646 7 F N -0.161 119.229 119.950 -0.934 0.000 2.407 7 F HA -0.122 3.596 4.527 -1.348 0.000 0.299 7 F C 0.876 176.442 175.800 -0.390 0.000 1.097 7 F CA 1.328 58.783 58.000 -0.908 0.000 1.422 7 F CB -0.409 38.324 39.000 -0.445 0.000 1.067 7 F HN 0.643 8.838 8.300 0.017 0.115 0.539 8 K N 0.474 120.120 120.400 -1.258 0.000 2.009 8 K HA -0.459 3.237 4.320 -1.040 0.000 0.210 8 K C 2.011 178.374 176.600 -0.396 0.000 1.049 8 K CA 3.691 59.436 56.287 -0.902 0.000 0.929 8 K CB -0.509 31.570 32.500 -0.701 0.000 0.714 8 K HN -0.511 6.995 8.250 -1.180 0.036 0.440 9 A N -3.298 119.338 122.820 -0.307 0.000 2.067 9 A HA -0.127 4.109 4.320 -0.141 0.000 0.219 9 A C 1.306 178.797 177.584 -0.155 0.000 1.158 9 A CA 2.198 54.130 52.037 -0.175 0.000 0.661 9 A CB -0.802 18.125 19.000 -0.121 0.000 0.801 9 A HN -0.253 7.697 8.150 -0.334 0.000 0.452 10 K N -1.450 118.819 120.400 -0.218 0.000 1.967 10 K HA -0.277 3.968 4.320 -0.125 0.000 0.212 10 K C 2.326 178.882 176.600 -0.074 0.000 1.044 10 K CA 2.536 58.728 56.287 -0.158 0.000 0.942 10 K CB -0.192 32.150 32.500 -0.264 0.000 0.726 10 K HN -0.724 7.179 8.250 -0.326 0.152 0.440 11 K N -0.646 119.736 120.400 -0.029 0.000 2.189 11 K HA -0.294 4.037 4.320 0.017 0.000 0.207 11 K C 2.925 179.516 176.600 -0.016 0.000 1.046 11 K CA 2.890 59.184 56.287 0.012 0.000 0.928 11 K CB -0.341 32.204 32.500 0.076 0.000 0.720 11 K HN -0.417 7.827 8.250 -0.010 0.000 0.458 12 L N -2.874 118.323 121.223 -0.042 0.000 2.456 12 L HA -0.203 4.120 4.340 -0.028 0.000 0.224 12 L C 1.108 177.961 176.870 -0.029 0.000 1.148 12 L CA 2.181 56.999 54.840 -0.037 0.000 0.825 12 L CB 0.275 42.301 42.059 -0.055 0.000 0.937 12 L HN -0.723 7.443 8.230 -0.068 0.023 0.450 13 I N -8.755 111.798 120.570 -0.029 0.000 2.860 13 I HA 0.295 4.456 4.170 -0.015 0.000 0.331 13 I C -1.436 174.673 176.117 -0.014 0.000 1.447 13 I CA -1.002 60.287 61.300 -0.020 0.000 0.847 13 I CB 0.539 38.526 38.000 -0.021 0.000 1.938 13 I HN 0.192 8.171 8.210 -0.037 0.210 0.564 14 E N 0.000 120.193 120.200 -0.011 0.000 2.725 14 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 14 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 14 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 14 E HN 0.000 8.353 8.360 -0.011 0.000 0.440