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 1s7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGAGHVPEYF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 G N 1.112 109.919 108.800 0.012 0.000 2.725 2 G HA2 -0.092 3.871 3.960 0.004 0.000 0.098 2 G HA3 -0.092 3.869 3.960 0.002 0.000 0.098 2 G C -1.750 173.144 174.900 -0.009 0.000 1.188 2 G CA 0.623 45.724 45.100 0.002 0.000 1.237 2 G HN -0.169 8.128 8.290 0.012 0.000 0.596 3 A N 1.045 123.855 122.820 -0.016 0.000 2.301 3 A HA 0.488 4.779 4.320 -0.048 0.000 0.298 3 A C -0.156 177.402 177.584 -0.043 0.000 1.185 3 A CA -0.173 51.841 52.037 -0.038 0.000 0.830 3 A CB 0.109 19.086 19.000 -0.038 0.000 1.112 3 A HN -0.006 8.138 8.150 -0.010 0.000 0.508 4 G N 1.368 110.113 108.800 -0.092 0.000 2.512 4 G HA2 0.117 4.054 3.960 -0.038 0.000 0.186 4 G HA3 0.117 4.086 3.960 0.014 0.000 0.186 4 G C -0.985 173.759 174.900 -0.260 0.000 1.189 4 G CA 0.487 45.542 45.100 -0.075 0.000 0.994 4 G HN -0.023 8.195 8.290 -0.120 0.000 0.506 5 H N -1.184 117.871 119.070 -0.024 0.000 2.573 5 H HA 0.322 4.867 4.556 -0.018 0.000 0.236 5 H C -0.486 174.818 175.328 -0.041 0.000 0.907 5 H CA 0.170 56.203 56.048 -0.025 0.000 1.058 5 H CB 1.240 30.991 29.762 -0.019 0.000 1.417 5 H HN 0.035 8.415 8.280 0.166 0.000 0.425 6 V N 3.764 123.721 119.914 0.072 0.000 2.461 6 V HA 0.121 4.225 4.120 -0.027 0.000 0.275 6 V C -2.205 173.813 176.094 -0.126 0.000 1.047 6 V CA -1.666 60.613 62.300 -0.034 0.000 0.955 6 V CB 0.722 32.515 31.823 -0.050 0.000 0.988 6 V HN -0.435 7.817 8.190 0.104 0.000 0.471 7 P HA 0.178 4.487 4.420 -0.184 0.000 0.276 7 P C -0.562 176.342 177.300 -0.659 0.000 1.253 7 P CA -0.316 62.579 63.100 -0.342 0.000 0.766 7 P CB 0.431 31.971 31.700 -0.267 0.000 0.845 8 E N 4.061 124.050 120.200 -0.350 0.000 2.232 8 E HA 0.046 4.112 4.350 -0.474 0.000 0.296 8 E C -1.322 175.167 176.600 -0.185 0.000 1.372 8 E CA -1.048 55.190 56.400 -0.270 0.000 1.527 8 E CB -1.828 27.912 29.700 0.066 0.000 1.424 8 E HN 0.438 8.690 8.360 -0.180 0.000 0.485 9 Y N -1.657 118.527 120.300 -0.193 0.000 2.346 9 Y HA 0.058 4.624 4.550 0.028 0.000 0.330 9 Y C -1.210 174.442 175.900 -0.414 0.000 1.178 9 Y CA -1.142 56.870 58.100 -0.147 0.000 1.331 9 Y CB 0.446 38.840 38.460 -0.110 0.000 1.253 9 Y HN -0.473 6.919 8.280 -1.368 0.067 0.529 10 F N 0.000 120.075 119.950 0.209 0.000 2.286 10 F HA 0.000 4.615 4.527 0.148 0.000 0.279 10 F CA 0.000 58.076 58.000 0.126 0.000 1.383 10 F CB 0.000 39.046 39.000 0.077 0.000 1.145 10 F HN 0.000 8.510 8.300 0.351 0.000 0.574