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_B 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 4.477 4.460 0.028 0.000 0.325 1 C C 0.000 175.060 174.990 0.116 0.000 1.270 1 C CA 0.000 59.056 59.018 0.063 0.000 1.963 1 C CB 0.000 27.789 27.740 0.081 0.000 2.134 2 Y N -2.375 117.976 120.300 0.085 0.000 2.526 2 Y HA 0.223 4.830 4.550 0.095 0.000 0.265 2 Y C -0.086 175.932 175.900 0.197 0.000 1.092 2 Y CA 0.363 58.527 58.100 0.106 0.000 1.277 2 Y CB -0.859 37.640 38.460 0.066 0.000 1.228 2 Y HN -0.579 7.658 8.280 -0.072 0.000 0.507 3 L N 2.784 123.414 121.223 -0.989 0.000 2.010 3 L HA -0.412 3.781 4.340 -0.244 0.000 0.219 3 L C 1.927 178.901 176.870 0.174 0.000 1.077 3 L CA 3.669 58.312 54.840 -0.328 0.000 0.773 3 L CB -1.216 40.752 42.059 -0.152 0.000 0.892 3 L HN 0.020 7.551 8.230 -1.165 0.000 0.436 4 R N -2.825 117.720 120.500 0.074 0.000 2.140 4 R HA -0.339 4.049 4.340 0.081 0.000 0.250 4 R C 2.513 178.884 176.300 0.118 0.000 1.150 4 R CA 3.452 59.604 56.100 0.087 0.000 0.966 4 R CB -1.130 29.195 30.300 0.041 0.000 0.869 4 R HN 0.502 8.772 8.270 -0.014 -0.008 0.445 5 R N -0.586 120.009 120.500 0.158 0.000 2.062 5 R HA -0.204 4.209 4.340 0.121 0.000 0.229 5 R C 1.927 178.359 176.300 0.221 0.000 1.128 5 R CA 2.624 58.833 56.100 0.182 0.000 0.960 5 R CB -0.481 29.955 30.300 0.227 0.000 0.855 5 R HN 0.075 8.313 8.270 0.153 0.124 0.432 6 F N 0.578 120.638 119.950 0.185 0.000 2.084 6 F HA -0.245 4.354 4.527 0.121 0.000 0.296 6 F C 2.090 177.924 175.800 0.057 0.000 1.111 6 F CA 2.827 60.910 58.000 0.139 0.000 1.224 6 F CB -0.037 39.133 39.000 0.282 0.000 0.991 6 F HN 0.149 8.582 8.300 0.534 0.187 0.471 7 F N 0.613 120.103 119.950 -0.766 0.000 2.134 7 F HA -0.410 3.339 4.527 -1.297 0.000 0.299 7 F C 1.729 177.294 175.800 -0.392 0.000 1.097 7 F CA 3.332 60.855 58.000 -0.794 0.000 1.264 7 F CB -0.359 38.448 39.000 -0.322 0.000 1.001 7 F HN 0.829 9.044 8.300 0.087 0.137 0.479 8 K N -2.206 118.199 120.400 0.009 0.000 2.228 8 K HA -0.429 3.893 4.320 0.004 0.000 0.205 8 K C 1.714 178.291 176.600 -0.038 0.000 1.045 8 K CA 2.906 59.191 56.287 -0.002 0.000 0.931 8 K CB -0.264 32.247 32.500 0.018 0.000 0.727 8 K HN -0.221 7.954 8.250 0.054 0.107 0.458 9 A N -3.513 119.249 122.820 -0.097 0.000 2.030 9 A HA 0.045 4.338 4.320 -0.045 0.000 0.215 9 A C 0.610 178.125 177.584 -0.114 0.000 1.164 9 A CA 1.683 53.668 52.037 -0.088 0.000 0.697 9 A CB -0.179 18.773 19.000 -0.080 0.000 0.827 9 A HN -0.458 7.435 8.150 -0.156 0.163 0.457 10 K N -1.281 119.001 120.400 -0.198 0.000 1.973 10 K HA -0.229 4.005 4.320 -0.144 0.000 0.210 10 K C 2.203 178.796 176.600 -0.012 0.000 1.045 10 K CA 2.713 58.918 56.287 -0.138 0.000 0.937 10 K CB 0.021 32.394 32.500 -0.212 0.000 0.721 10 K HN -0.020 7.876 8.250 -0.293 0.178 0.438 11 K N -0.463 119.958 120.400 0.035 0.000 2.228 11 K HA -0.272 4.063 4.320 0.024 0.000 0.205 11 K C 2.672 179.271 176.600 -0.003 0.000 1.045 11 K CA 2.582 58.878 56.287 0.015 0.000 0.931 11 K CB -1.021 31.476 32.500 -0.005 0.000 0.727 11 K HN -0.448 7.849 8.250 0.078 0.000 0.458 12 L N -2.331 118.884 121.223 -0.012 0.000 2.551 12 L HA -0.145 4.189 4.340 -0.009 0.000 0.228 12 L C 0.650 177.514 176.870 -0.009 0.000 1.153 12 L CA 1.552 56.384 54.840 -0.012 0.000 0.851 12 L CB 0.395 42.444 42.059 -0.016 0.000 0.959 12 L HN -0.435 7.648 8.230 -0.020 0.136 0.451 13 I N -8.051 112.514 120.570 -0.009 0.000 2.772 13 I HA 0.266 4.435 4.170 -0.002 0.000 0.326 13 I C -1.526 174.592 176.117 0.003 0.000 1.461 13 I CA -0.882 60.415 61.300 -0.004 0.000 0.815 13 I CB 0.542 38.537 38.000 -0.008 0.000 1.942 13 I HN 0.214 8.209 8.210 -0.010 0.208 0.579 14 E N 0.000 120.205 120.200 0.008 0.000 2.725 14 E HA 0.000 4.362 4.350 0.019 0.000 0.291 14 E CA 0.000 56.411 56.400 0.018 0.000 0.976 14 E CB 0.000 29.719 29.700 0.031 0.000 0.812 14 E HN 0.000 8.363 8.360 0.005 0.000 0.440