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 1ebp_1_D DATA FIRST_RESID 3 DATA SEQUENCE TYScHFGPLT WVcKPQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.477 174.700 -0.372 0.000 1.109 3 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 3 T CB 0.000 68.800 68.868 -0.112 0.000 0.612 4 Y N 1.274 121.528 120.300 -0.076 0.000 2.524 4 Y HA 0.731 5.281 4.550 0.000 0.000 0.344 4 Y C -0.266 175.577 175.900 -0.094 0.000 1.012 4 Y CA -0.906 57.146 58.100 -0.080 0.000 1.068 4 Y CB 2.210 40.610 38.460 -0.101 0.000 1.249 4 Y HN 0.090 nan 8.280 nan 0.000 0.468 5 S N 1.805 117.565 115.700 0.099 0.000 2.601 5 S HA 0.507 4.977 4.470 0.000 0.000 0.312 5 S C -1.038 173.600 174.600 0.062 0.000 1.107 5 S CA -0.629 57.597 58.200 0.042 0.000 1.129 5 S CB -0.216 63.008 63.200 0.041 0.000 0.982 5 S HN 0.607 nan 8.310 nan 0.000 0.469 6 c N 2.740 121.324 118.600 -0.027 0.000 2.470 6 c HA 0.879 5.449 4.570 0.000 0.000 0.341 6 c C 0.020 174.225 174.090 0.192 0.000 1.190 6 c CA -0.955 55.374 56.329 0.000 0.000 1.904 6 c CB 0.299 42.614 42.510 -0.325 0.000 2.354 6 c HN 1.057 nan 8.230 nan 0.000 0.509 7 H N -1.676 117.573 119.070 0.298 0.000 2.961 7 H HA 0.728 5.284 4.556 0.000 0.000 0.371 7 H C -1.059 174.496 175.328 0.378 0.000 1.190 7 H CA -0.869 55.318 56.048 0.233 0.000 1.138 7 H CB 0.260 30.060 29.762 0.064 0.000 1.816 7 H HN 0.321 nan 8.280 nan 0.000 0.551 8 F N 0.922 121.004 119.950 0.220 0.000 2.626 8 F HA 0.422 4.949 4.527 0.000 0.000 0.354 8 F C 1.415 177.189 175.800 -0.042 0.000 1.168 8 F CA 0.968 58.903 58.000 -0.107 0.000 1.368 8 F CB 0.335 39.255 39.000 -0.134 0.000 1.092 8 F HN 0.887 nan 8.300 nan 0.000 0.612 9 G N 1.205 110.063 108.800 0.096 0.000 2.766 9 G HA2 0.537 4.497 3.960 0.000 0.000 0.288 9 G HA3 0.537 4.497 3.960 0.000 0.000 0.288 9 G C -2.313 172.592 174.900 0.009 0.000 1.408 9 G CA -0.976 44.150 45.100 0.044 0.000 0.852 9 G HN 0.333 nan 8.290 nan 0.000 0.487 10 P HA -0.011 nan 4.420 nan 0.000 0.214 10 P C 1.755 179.025 177.300 -0.050 0.000 1.163 10 P CA 0.718 63.809 63.100 -0.015 0.000 0.883 10 P CB 0.269 31.969 31.700 -0.000 0.000 0.788 11 L N -2.720 118.475 121.223 -0.046 0.000 2.130 11 L HA 0.175 4.515 4.340 0.000 0.000 0.200 11 L C 1.306 178.122 176.870 -0.090 0.000 1.075 11 L CA 1.466 56.270 54.840 -0.059 0.000 0.768 11 L CB -1.281 40.758 42.059 -0.034 0.000 0.933 11 L HN 0.124 nan 8.230 nan 0.000 0.451 12 T N -3.246 111.260 114.554 -0.079 0.000 2.661 12 T HA 0.256 4.606 4.350 0.000 0.000 0.305 12 T C -1.687 172.989 174.700 -0.039 0.000 1.441 12 T CA -0.785 61.249 62.100 -0.111 0.000 0.999 12 T CB 0.266 69.110 68.868 -0.041 0.000 1.650 12 T HN 0.076 nan 8.240 nan 0.000 0.489 13 W N 0.401 121.700 121.300 -0.003 0.000 2.325 13 W HA 0.387 5.047 4.660 -0.000 0.000 0.351 13 W C 0.086 176.531 176.519 -0.123 0.000 1.279 13 W CA -0.023 57.306 57.345 -0.027 0.000 1.395 13 W CB 0.165 29.616 29.460 -0.016 0.000 1.250 13 W HN 0.297 nan 8.180 nan 0.000 0.629 14 V N 2.129 122.113 119.914 0.118 0.000 2.555 14 V HA 0.199 4.319 4.120 0.000 0.000 0.283 14 V C -0.532 175.542 176.094 -0.033 0.000 1.020 14 V CA -1.016 61.236 62.300 -0.080 0.000 0.883 14 V CB 0.515 32.138 31.823 -0.335 0.000 1.030 14 V HN 0.674 nan 8.190 nan 0.000 0.448 15 c N 4.413 123.011 118.600 -0.003 0.000 2.401 15 c HA 0.944 5.514 4.570 0.000 0.000 0.356 15 c C -0.165 173.984 174.090 0.098 0.000 1.192 15 c CA -1.043 55.302 56.329 0.026 0.000 2.028 15 c CB 1.545 44.004 42.510 -0.085 0.000 2.344 15 c HN 0.862 nan 8.230 nan 0.000 0.525 16 K N 1.073 121.582 120.400 0.183 0.000 2.542 16 K HA 0.502 4.822 4.320 0.000 0.000 0.259 16 K C -3.054 173.679 176.600 0.223 0.000 0.932 16 K CA -1.216 55.181 56.287 0.184 0.000 0.820 16 K CB 1.065 33.632 32.500 0.112 0.000 1.345 16 K HN 0.382 nan 8.250 nan 0.000 0.432 17 P HA 0.039 nan 4.420 nan 0.000 0.271 17 P C -0.733 176.493 177.300 -0.123 0.000 1.216 17 P CA -0.236 62.766 63.100 -0.163 0.000 0.776 17 P CB 0.892 32.476 31.700 -0.194 0.000 0.881 18 Q N 0.000 119.687 119.800 -0.189 0.000 2.315 18 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 18 Q CA 0.000 55.735 55.803 -0.114 0.000 1.022 18 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 18 Q HN 0.000 nan 8.270 nan 0.000 0.481