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_A 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 4.473 4.460 0.021 0.000 0.325 1 C C 0.000 175.053 174.990 0.105 0.000 1.270 1 C CA 0.000 59.051 59.018 0.056 0.000 1.963 1 C CB 0.000 27.785 27.740 0.076 0.000 2.134 2 Y N -2.376 117.969 120.300 0.074 0.000 2.526 2 Y HA 0.232 4.834 4.550 0.086 0.000 0.265 2 Y C -0.096 175.906 175.900 0.170 0.000 1.092 2 Y CA 0.565 58.721 58.100 0.093 0.000 1.277 2 Y CB -0.938 37.555 38.460 0.054 0.000 1.228 2 Y HN -0.547 7.698 8.280 -0.059 0.000 0.507 3 L N 2.808 123.420 121.223 -1.018 0.000 1.991 3 L HA -0.407 3.664 4.340 -0.448 0.000 0.221 3 L C 1.880 178.812 176.870 0.103 0.000 1.079 3 L CA 3.827 58.408 54.840 -0.433 0.000 0.778 3 L CB -1.285 40.641 42.059 -0.222 0.000 0.893 3 L HN -0.004 7.533 8.230 -1.155 0.000 0.437 4 R N -3.101 117.428 120.500 0.048 0.000 2.178 4 R HA -0.384 4.003 4.340 0.079 0.000 0.257 4 R C 2.781 179.156 176.300 0.126 0.000 1.163 4 R CA 3.658 59.808 56.100 0.083 0.000 0.981 4 R CB -1.007 29.315 30.300 0.038 0.000 0.878 4 R HN 0.481 8.729 8.270 -0.037 0.000 0.454 5 R N -1.370 119.225 120.500 0.159 0.000 2.057 5 R HA -0.159 4.257 4.340 0.128 0.000 0.224 5 R C 2.427 178.865 176.300 0.229 0.000 1.136 5 R CA 3.066 59.277 56.100 0.185 0.000 0.968 5 R CB -0.113 30.320 30.300 0.222 0.000 0.863 5 R HN 0.163 8.368 8.270 0.146 0.152 0.433 6 F N 1.403 121.464 119.950 0.186 0.000 2.171 6 F HA -0.335 4.262 4.527 0.118 0.000 0.300 6 F C 1.521 177.346 175.800 0.042 0.000 1.090 6 F CA 2.822 60.906 58.000 0.139 0.000 1.293 6 F CB 0.251 39.434 39.000 0.306 0.000 1.013 6 F HN 0.206 8.713 8.300 0.539 0.116 0.486 7 F N -0.331 119.492 119.950 -0.211 0.000 2.149 7 F HA -0.411 3.752 4.527 -0.607 0.000 0.294 7 F C 1.771 177.440 175.800 -0.220 0.000 1.095 7 F CA 2.668 60.472 58.000 -0.327 0.000 1.276 7 F CB 0.021 38.963 39.000 -0.097 0.000 1.023 7 F HN 1.000 9.325 8.300 0.297 0.153 0.480 8 K N -1.718 118.756 120.400 0.123 0.000 2.242 8 K HA -0.394 3.952 4.320 0.043 0.000 0.206 8 K C 1.213 177.814 176.600 0.002 0.000 1.045 8 K CA 3.114 59.431 56.287 0.049 0.000 0.930 8 K CB -0.315 32.214 32.500 0.047 0.000 0.726 8 K HN -0.262 7.972 8.250 0.161 0.112 0.462 9 A N -4.349 118.439 122.820 -0.053 0.000 2.044 9 A HA 0.131 4.427 4.320 -0.041 0.000 0.213 9 A C 0.674 178.180 177.584 -0.130 0.000 1.169 9 A CA 1.570 53.559 52.037 -0.080 0.000 0.724 9 A CB -0.149 18.800 19.000 -0.085 0.000 0.840 9 A HN -0.591 7.468 8.150 -0.080 0.043 0.463 10 K N -0.913 119.345 120.400 -0.236 0.000 2.002 10 K HA -0.284 3.880 4.320 -0.259 0.000 0.209 10 K C 2.449 179.028 176.600 -0.034 0.000 1.048 10 K CA 2.749 58.894 56.287 -0.236 0.000 0.930 10 K CB -0.193 32.009 32.500 -0.497 0.000 0.714 10 K HN -0.207 7.732 8.250 -0.304 0.129 0.438 11 K N -0.799 119.639 120.400 0.064 0.000 2.228 11 K HA -0.282 4.078 4.320 0.066 0.000 0.205 11 K C 2.604 179.209 176.600 0.008 0.000 1.045 11 K CA 2.678 58.994 56.287 0.049 0.000 0.931 11 K CB -0.437 32.082 32.500 0.031 0.000 0.727 11 K HN -0.157 8.170 8.250 0.128 0.000 0.458 12 L N -3.157 118.060 121.223 -0.009 0.000 2.465 12 L HA -0.155 4.180 4.340 -0.008 0.000 0.224 12 L C 0.882 177.744 176.870 -0.014 0.000 1.145 12 L CA 1.829 56.661 54.840 -0.013 0.000 0.834 12 L CB 0.022 42.071 42.059 -0.018 0.000 0.944 12 L HN -0.824 7.245 8.230 -0.017 0.151 0.451 13 I N -8.444 112.114 120.570 -0.019 0.000 2.860 13 I HA 0.297 4.461 4.170 -0.010 0.000 0.331 13 I C -1.474 174.637 176.117 -0.010 0.000 1.447 13 I CA -0.920 60.370 61.300 -0.016 0.000 0.847 13 I CB 0.611 38.596 38.000 -0.026 0.000 1.938 13 I HN 0.162 8.152 8.210 -0.024 0.205 0.564 14 E N 0.000 120.202 120.200 0.003 0.000 2.725 14 E HA 0.000 4.358 4.350 0.014 0.000 0.291 14 E CA 0.000 56.410 56.400 0.017 0.000 0.976 14 E CB 0.000 29.724 29.700 0.041 0.000 0.812 14 E HN 0.000 8.362 8.360 0.004 0.000 0.440