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 1shh_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.008 0.000 2.134 2 G N 1.187 109.995 108.800 0.013 0.000 2.189 2 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 2 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 2 G C -0.292 174.621 174.900 0.021 0.000 0.975 2 G CA 0.731 45.839 45.100 0.013 0.000 0.644 2 G HN 1.378 nan 8.290 nan 0.000 0.537 3 L N 0.902 122.142 121.223 0.029 0.000 2.294 3 L HA 0.480 4.820 4.340 0.000 0.000 0.283 3 L C 0.823 177.728 176.870 0.057 0.000 1.015 3 L CA -0.911 53.953 54.840 0.041 0.000 0.831 3 L CB 1.214 43.292 42.059 0.032 0.000 1.217 3 L HN 0.082 nan 8.230 nan 0.000 0.420 4 R N 3.835 124.390 120.500 0.091 0.000 2.389 4 R HA 0.153 4.493 4.340 0.000 0.000 0.295 4 R C -1.598 174.770 176.300 0.115 0.000 1.075 4 R CA -1.546 54.633 56.100 0.132 0.000 1.005 4 R CB 0.694 31.136 30.300 0.236 0.000 0.987 4 R HN 0.302 nan 8.270 nan 0.000 0.452 5 P HA -0.161 nan 4.420 nan 0.000 0.216 5 P C 0.546 177.832 177.300 -0.023 0.000 1.150 5 P CA 1.347 64.462 63.100 0.025 0.000 0.837 5 P CB 0.240 31.950 31.700 0.017 0.000 0.786 6 L N -4.121 117.078 121.223 -0.041 0.000 2.592 6 L HA 0.153 4.493 4.340 0.000 0.000 0.227 6 L C 1.060 177.518 176.870 -0.686 0.000 1.127 6 L CA 0.315 54.971 54.840 -0.307 0.000 0.884 6 L CB -0.201 41.648 42.059 -0.350 0.000 1.065 6 L HN -0.029 nan 8.230 nan 0.000 0.457 7 F N -0.853 119.097 119.950 -0.000 0.000 1.939 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.225 7 F C 2.074 177.874 175.800 -0.000 0.000 1.213 7 F CA -0.281 57.719 58.000 -0.000 0.000 1.303 7 F CB -0.130 38.870 39.000 -0.000 0.000 1.808 7 F HN -0.294 nan 8.300 nan 0.000 0.329 8 E N 1.046 121.374 120.200 0.213 0.000 2.097 8 E HA -0.154 4.196 4.350 0.000 0.000 0.196 8 E C 1.704 178.339 176.600 0.059 0.000 1.000 8 E CA 1.272 57.737 56.400 0.108 0.000 0.804 8 E CB -0.180 29.570 29.700 0.083 0.000 0.740 8 E HN 0.087 nan 8.360 nan 0.000 0.454 9 K N 0.341 120.769 120.400 0.046 0.000 2.442 9 K HA -0.032 4.288 4.320 0.000 0.000 0.198 9 K C 0.795 177.393 176.600 -0.003 0.000 1.042 9 K CA 0.783 57.080 56.287 0.017 0.000 0.958 9 K CB 0.167 32.674 32.500 0.012 0.000 0.766 9 K HN 0.118 nan 8.250 nan 0.000 0.474 10 K N 0.007 120.399 120.400 -0.015 0.000 2.506 10 K HA 0.145 4.465 4.320 0.000 0.000 0.204 10 K C -0.300 176.288 176.600 -0.019 0.000 1.045 10 K CA -0.060 56.206 56.287 -0.035 0.000 1.074 10 K CB 0.763 33.213 32.500 -0.084 0.000 0.842 10 K HN -0.156 nan 8.250 nan 0.000 0.514 11 S N 1.078 116.783 115.700 0.008 0.000 3.581 11 S HA -0.166 4.304 4.470 0.000 0.000 0.354 11 S C -0.152 174.466 174.600 0.030 0.000 1.059 11 S CA 0.607 58.820 58.200 0.022 0.000 1.060 11 S CB -1.331 61.876 63.200 0.011 0.000 0.908 11 S HN 0.343 nan 8.310 nan 0.000 0.475 12 L N 0.443 121.692 121.223 0.043 0.000 2.334 12 L HA 0.563 4.903 4.340 0.000 0.000 0.276 12 L C 0.758 177.763 176.870 0.224 0.000 1.014 12 L CA -0.658 54.222 54.840 0.067 0.000 0.815 12 L CB 1.529 43.553 42.059 -0.058 0.000 1.268 12 L HN 0.192 nan 8.230 nan 0.000 0.428 13 E N 0.429 120.759 120.200 0.216 0.000 2.803 13 E HA 0.831 5.181 4.350 0.000 0.000 0.250 13 E C -0.297 176.471 176.600 0.279 0.000 1.102 13 E CA -0.582 55.949 56.400 0.217 0.000 1.017 13 E CB 1.879 31.638 29.700 0.099 0.000 1.346 13 E HN 0.741 nan 8.360 nan 0.000 0.532 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925