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 2zc9_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.024 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 1.059 109.867 108.800 0.014 0.000 2.168 2 G HA2 -0.189 3.773 3.960 0.004 0.000 0.263 2 G HA3 -0.189 3.773 3.960 0.004 0.000 0.263 2 G C -0.359 174.554 174.900 0.022 0.000 0.977 2 G CA 0.672 45.780 45.100 0.014 0.000 0.659 2 G HN 1.390 9.680 8.290 -0.000 0.000 0.533 3 L N 0.955 122.195 121.223 0.028 0.000 2.295 3 L HA 0.504 4.847 4.340 0.004 0.000 0.281 3 L C 0.809 177.711 176.870 0.054 0.000 1.018 3 L CA -0.892 53.972 54.840 0.039 0.000 0.841 3 L CB 1.209 43.286 42.059 0.031 0.000 1.218 3 L HN 0.075 8.305 8.230 -0.000 0.000 0.424 4 R N 3.622 124.174 120.500 0.086 0.000 2.340 4 R HA 0.189 4.531 4.340 0.004 0.000 0.300 4 R C -1.629 174.731 176.300 0.100 0.000 1.069 4 R CA -1.598 54.573 56.100 0.118 0.000 0.984 4 R CB 0.765 31.195 30.300 0.218 0.000 1.003 4 R HN 0.281 8.551 8.270 -0.000 0.000 0.459 5 P HA -0.176 4.244 4.420 -0.000 0.000 0.216 5 P C 0.641 177.921 177.300 -0.033 0.000 1.150 5 P CA 1.145 64.254 63.100 0.015 0.000 0.843 5 P CB 0.278 31.982 31.700 0.007 0.000 0.787 6 L N -3.570 117.610 121.223 -0.071 0.000 2.592 6 L HA 0.192 4.534 4.340 0.004 0.000 0.227 6 L C 1.092 177.547 176.870 -0.692 0.000 1.127 6 L CA 1.039 55.667 54.840 -0.352 0.000 0.884 6 L CB -1.158 40.629 42.059 -0.453 0.000 1.065 6 L HN -0.010 8.220 8.230 -0.000 0.000 0.457 7 F N -0.363 119.587 119.950 -0.000 0.000 1.963 7 F HA 0.140 4.667 4.527 -0.000 0.000 0.218 7 F C 2.159 177.959 175.800 -0.000 0.000 1.249 7 F CA -0.255 57.745 58.000 -0.000 0.000 1.294 7 F CB -0.127 38.873 39.000 -0.000 0.000 1.877 7 F HN -0.213 8.087 8.300 -0.000 0.000 0.210 8 E N 0.927 121.249 120.200 0.203 0.000 2.097 8 E HA -0.200 4.153 4.350 0.004 0.000 0.196 8 E C 1.711 178.346 176.600 0.060 0.000 1.000 8 E CA 1.598 58.060 56.400 0.104 0.000 0.804 8 E CB -0.234 29.513 29.700 0.079 0.000 0.740 8 E HN 0.159 8.519 8.360 -0.000 0.000 0.454 9 K N 0.111 120.539 120.400 0.047 0.000 2.362 9 K HA -0.034 4.288 4.320 0.004 0.000 0.200 9 K C 1.038 177.640 176.600 0.003 0.000 1.046 9 K CA 0.915 57.213 56.287 0.020 0.000 0.952 9 K CB 0.183 32.691 32.500 0.012 0.000 0.753 9 K HN -0.047 8.203 8.250 -0.000 0.000 0.466 10 K N -0.574 119.822 120.400 -0.006 0.000 2.414 10 K HA 0.168 4.490 4.320 0.004 0.000 0.204 10 K C -0.189 176.407 176.600 -0.007 0.000 1.026 10 K CA -0.014 56.259 56.287 -0.023 0.000 1.108 10 K CB 1.015 33.476 32.500 -0.066 0.000 0.855 10 K HN -0.096 8.154 8.250 -0.000 0.000 0.517 11 S N 1.280 116.991 115.700 0.018 0.000 3.559 11 S HA -0.157 4.316 4.470 0.004 0.000 0.369 11 S C -0.268 174.356 174.600 0.040 0.000 0.987 11 S CA 0.313 58.532 58.200 0.031 0.000 1.187 11 S CB -1.097 62.114 63.200 0.019 0.000 0.914 11 S HN 0.278 8.588 8.310 -0.000 0.000 0.480 12 L N 1.293 122.553 121.223 0.063 0.000 2.329 12 L HA 0.594 4.936 4.340 0.004 0.000 0.279 12 L C 0.696 177.713 176.870 0.244 0.000 1.014 12 L CA -0.805 54.092 54.840 0.094 0.000 0.814 12 L CB 1.644 43.695 42.059 -0.013 0.000 1.257 12 L HN 0.359 8.589 8.230 -0.000 0.000 0.424 13 E N 1.889 122.216 120.200 0.212 0.000 2.803 13 E HA 0.593 4.945 4.350 0.004 0.000 0.250 13 E C -1.019 175.724 176.600 0.238 0.000 1.102 13 E CA -0.835 55.683 56.400 0.197 0.000 1.017 13 E CB 1.583 31.332 29.700 0.082 0.000 1.346 13 E HN 0.302 8.662 8.360 -0.000 0.000 0.532 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 8.210 8.210 -0.000 0.000 0.494