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 1c1u_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.913 109.721 108.800 0.014 0.000 2.196 2 G HA2 -0.254 3.713 3.960 0.011 0.000 0.268 2 G HA3 -0.254 3.712 3.960 0.010 0.000 0.268 2 G C -1.011 173.903 174.900 0.023 0.000 0.975 2 G CA 0.508 45.616 45.100 0.014 0.000 0.648 2 G HN 0.202 8.500 8.290 0.013 0.000 0.538 3 L N 1.224 122.464 121.223 0.029 0.000 2.283 3 L HA 0.100 4.467 4.340 0.045 0.000 0.281 3 L C -1.467 175.437 176.870 0.056 0.000 1.033 3 L CA -1.366 53.498 54.840 0.040 0.000 0.848 3 L CB -0.122 41.956 42.059 0.031 0.000 1.226 3 L HN -0.724 7.436 8.230 0.025 0.084 0.429 4 R N 4.433 124.986 120.500 0.088 0.000 2.401 4 R HA 0.015 4.413 4.340 0.095 0.000 0.299 4 R C -1.052 175.312 176.300 0.106 0.000 1.064 4 R CA -1.100 55.076 56.100 0.127 0.000 1.000 4 R CB -1.023 29.419 30.300 0.238 0.000 0.973 4 R HN 0.004 8.614 8.270 0.091 -0.285 0.438 5 P HA -0.260 4.167 4.420 0.011 0.000 0.217 5 P C -0.135 177.146 177.300 -0.032 0.000 1.158 5 P CA 2.735 65.845 63.100 0.017 0.000 0.887 5 P CB 0.070 31.777 31.700 0.012 0.000 0.792 6 L N -8.654 112.536 121.223 -0.055 0.000 2.591 6 L HA -0.085 4.095 4.340 -0.266 0.000 0.228 6 L C -0.257 176.216 176.870 -0.660 0.000 1.133 6 L CA 0.475 55.123 54.840 -0.320 0.000 0.880 6 L CB 0.052 41.892 42.059 -0.365 0.000 1.033 6 L HN -0.513 7.729 8.230 0.039 0.011 0.450 7 F N -2.991 116.959 119.950 -0.000 0.000 2.009 7 F HA -0.161 4.408 4.527 -0.000 -0.042 0.228 7 F C 0.929 176.729 175.800 -0.000 0.000 1.168 7 F CA 2.004 60.005 58.000 -0.000 0.000 1.286 7 F CB 0.785 39.785 39.000 -0.000 0.000 1.725 7 F HN -0.426 7.756 8.300 0.097 0.177 0.418 8 E N 0.520 120.845 120.200 0.209 0.000 2.049 8 E HA -0.369 4.040 4.350 0.098 0.000 0.198 8 E C 2.347 178.981 176.600 0.057 0.000 1.007 8 E CA 3.867 60.330 56.400 0.104 0.000 0.809 8 E CB -0.972 28.777 29.700 0.081 0.000 0.749 8 E HN 0.335 8.862 8.360 0.279 0.000 0.450 9 K N -1.923 118.504 120.400 0.045 0.000 2.281 9 K HA -0.202 4.128 4.320 0.017 0.000 0.203 9 K C 1.338 177.937 176.600 -0.003 0.000 1.046 9 K CA 2.132 58.428 56.287 0.016 0.000 0.938 9 K CB -0.207 32.299 32.500 0.009 0.000 0.737 9 K HN -0.508 7.780 8.250 0.063 0.000 0.458 10 K N -4.034 116.357 120.400 -0.015 0.000 2.413 10 K HA 0.179 4.483 4.320 -0.026 0.000 0.204 10 K C -1.034 175.556 176.600 -0.017 0.000 1.041 10 K CA -1.177 55.090 56.287 -0.034 0.000 1.082 10 K CB 0.369 32.822 32.500 -0.078 0.000 0.871 10 K HN -0.510 7.571 8.250 -0.008 0.164 0.535 11 S N -0.718 114.988 115.700 0.010 0.000 3.641 11 S HA -0.378 4.117 4.470 0.042 0.000 0.346 11 S C -0.714 173.908 174.600 0.037 0.000 1.074 11 S CA 1.073 59.289 58.200 0.027 0.000 1.026 11 S CB -1.015 62.194 63.200 0.015 0.000 0.908 11 S HN -0.002 8.105 8.310 0.019 0.214 0.479 12 L N -0.859 120.394 121.223 0.051 0.000 2.331 12 L HA 0.215 4.592 4.340 0.061 0.000 0.275 12 L C -0.913 176.107 176.870 0.250 0.000 1.022 12 L CA -0.736 54.150 54.840 0.077 0.000 0.812 12 L CB 1.578 43.604 42.059 -0.056 0.000 1.257 12 L HN 0.009 8.138 8.230 0.047 0.129 0.435 13 E N 0.968 121.312 120.200 0.239 0.000 2.819 13 E HA 0.159 4.637 4.350 0.213 0.000 0.241 13 E C 0.505 177.263 176.600 0.264 0.000 0.987 13 E CA -1.420 55.109 56.400 0.216 0.000 1.024 13 E CB 1.642 31.399 29.700 0.094 0.000 1.448 13 E HN 0.073 8.532 8.360 0.166 0.000 0.484 14 G N -0.564 108.235 108.800 -0.001 0.000 2.746 14 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.685 14 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.685 14 G C -1.051 173.850 174.900 0.001 0.000 1.350 14 G CA -0.563 44.537 45.100 -0.000 0.000 0.837 14 G HN -0.065 8.224 8.290 -0.001 0.000 0.564 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.303 30.300 0.004 0.000 0.687 15 R HN 0.000 8.271 8.270 0.002 0.000 0.535