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 2h1p_1_P DATA FIRST_RESID 602 DATA SEQUENCE LQYTPSWMLV G 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 602 L HA 0.000 nan 4.340 nan 0.000 0.249 602 L C 0.000 176.634 176.870 -0.393 0.000 1.165 602 L CA 0.000 54.659 54.840 -0.302 0.000 0.813 602 L CB 0.000 41.916 42.059 -0.239 0.000 0.961 603 Q N 1.629 121.278 119.800 -0.251 0.000 2.035 603 Q HA 0.083 4.424 4.340 0.001 0.000 0.144 603 Q C -0.535 175.382 176.000 -0.139 0.000 0.747 603 Q CA 0.182 55.889 55.803 -0.161 0.000 1.045 603 Q CB -1.231 27.452 28.738 -0.092 0.000 1.384 603 Q HN 0.580 nan 8.270 nan 0.000 0.354 604 Y N 0.184 120.465 120.300 -0.032 0.000 2.748 604 Y HA -0.163 4.387 4.550 0.000 0.000 0.352 604 Y C 1.524 177.383 175.900 -0.068 0.000 1.274 604 Y CA 0.553 58.627 58.100 -0.044 0.000 1.472 604 Y CB -0.037 38.400 38.460 -0.038 0.000 1.350 604 Y HN -0.024 nan 8.280 nan 0.000 0.672 605 T N 4.440 119.050 114.554 0.093 0.000 2.901 605 T HA 0.181 4.532 4.350 0.001 0.000 0.301 605 T C -2.063 172.582 174.700 -0.091 0.000 1.012 605 T CA -1.079 60.989 62.100 -0.053 0.000 1.135 605 T CB 0.315 69.129 68.868 -0.090 0.000 0.936 605 T HN 0.330 nan 8.240 nan 0.000 0.539 606 P HA 0.271 nan 4.420 nan 0.000 0.276 606 P C 0.700 177.875 177.300 -0.209 0.000 1.252 606 P CA -0.435 62.542 63.100 -0.204 0.000 0.802 606 P CB 0.637 32.133 31.700 -0.340 0.000 1.035 607 S N -0.051 115.618 115.700 -0.051 0.000 2.372 607 S HA -0.107 4.363 4.470 0.001 0.000 0.227 607 S C 1.019 175.642 174.600 0.039 0.000 1.044 607 S CA 1.090 59.299 58.200 0.016 0.000 1.050 607 S CB -0.710 62.548 63.200 0.097 0.000 0.901 607 S HN 0.669 nan 8.310 nan 0.000 0.447 608 W N 0.162 121.469 121.300 0.012 0.000 2.049 608 W HA 0.475 5.135 4.660 0.000 0.000 0.356 608 W C 0.944 177.469 176.519 0.011 0.000 1.323 608 W CA -0.609 56.741 57.345 0.009 0.000 1.336 608 W CB 0.107 29.572 29.460 0.008 0.000 1.176 608 W HN 0.229 nan 8.180 nan 0.000 0.623 609 M N -1.194 118.408 119.600 0.005 0.000 2.890 609 M HA -0.367 4.113 4.480 0.001 0.000 0.176 609 M C 1.041 177.273 176.300 -0.114 0.000 0.653 609 M CA 1.637 56.793 55.300 -0.240 0.000 0.673 609 M CB -1.389 30.803 32.600 -0.681 0.000 2.432 609 M HN 0.423 nan 8.290 nan 0.000 0.273 610 L N -0.015 121.150 121.223 -0.096 0.000 2.591 610 L HA 0.300 4.640 4.340 0.001 0.000 0.228 610 L C 1.608 178.480 176.870 0.003 0.000 1.133 610 L CA 1.173 55.985 54.840 -0.046 0.000 0.880 610 L CB -0.813 41.214 42.059 -0.053 0.000 1.033 610 L HN 0.419 nan 8.230 nan 0.000 0.450 611 V N -0.950 118.991 119.914 0.044 0.000 3.906 611 V HA 0.750 4.871 4.120 0.001 0.000 0.265 611 V C 0.869 176.991 176.094 0.046 0.000 0.910 611 V CA 0.384 62.721 62.300 0.061 0.000 0.858 611 V CB -0.111 31.774 31.823 0.103 0.000 1.199 611 V HN 0.245 nan 8.190 nan 0.000 0.390 612 G N 0.000 108.829 108.800 0.049 0.000 0.000 612 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 612 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 612 G CA 0.000 45.121 45.100 0.036 0.000 0.000 612 G HN 0.000 nan 8.290 nan 0.000 0.000