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 1tp8_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAKV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 1.859 110.659 108.800 -0.001 0.000 3.393 5 G HA2 0.277 4.237 3.960 -0.000 0.000 0.255 5 G HA3 0.277 4.237 3.960 -0.000 0.000 0.255 5 G C -0.095 174.805 174.900 0.000 0.000 1.097 5 G CA -0.194 44.906 45.100 -0.000 0.000 0.780 5 G HN 0.278 nan 8.290 nan 0.000 0.540 6 K N 1.513 121.913 120.400 -0.000 0.000 2.206 6 K HA 0.428 4.747 4.320 -0.000 0.000 0.264 6 K C -0.050 176.550 176.600 0.000 0.000 0.967 6 K CA -0.423 55.864 56.287 0.000 0.000 0.844 6 K CB 2.053 34.553 32.500 0.000 0.000 1.099 6 K HN 0.164 nan 8.250 nan 0.000 0.441 7 S N 2.226 117.927 115.700 0.001 0.000 2.593 7 S HA 0.122 4.592 4.470 -0.000 0.000 0.269 7 S C -0.125 174.476 174.600 0.001 0.000 1.334 7 S CA -0.635 57.566 58.200 0.001 0.000 1.015 7 S CB 0.636 63.838 63.200 0.002 0.000 0.912 7 S HN 0.628 nan 8.310 nan 0.000 0.541 8 Q N -0.152 119.649 119.800 0.001 0.000 2.451 8 Q HA 0.745 5.085 4.340 -0.000 0.000 0.281 8 Q C -0.862 175.139 176.000 0.003 0.000 1.099 8 Q CA -1.021 54.783 55.803 0.001 0.000 0.806 8 Q CB 1.979 30.717 28.738 -0.000 0.000 1.419 8 Q HN 0.754 nan 8.270 nan 0.000 0.427 9 T N -1.375 113.181 114.554 0.003 0.000 2.896 9 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 9 T C -0.390 174.313 174.700 0.006 0.000 1.108 9 T CA -0.325 61.779 62.100 0.006 0.000 1.004 9 T CB 1.665 70.538 68.868 0.008 0.000 1.159 9 T HN 0.952 nan 8.240 nan 0.000 0.499 10 V N 2.440 122.359 119.914 0.008 0.000 2.924 10 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 10 V C -0.459 175.641 176.094 0.010 0.000 1.073 10 V CA -0.163 62.141 62.300 0.007 0.000 1.098 10 V CB 0.023 31.852 31.823 0.009 0.000 1.000 10 V HN 0.865 nan 8.190 nan 0.000 0.484 11 I N 4.562 125.134 120.570 0.003 0.000 2.569 11 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 11 I C -0.536 175.573 176.117 -0.014 0.000 1.088 11 I CA -0.934 60.367 61.300 0.003 0.000 1.047 11 I CB 2.164 40.159 38.000 -0.008 0.000 1.237 11 I HN 0.790 nan 8.210 nan 0.000 0.421 12 V N 2.454 122.370 119.914 0.004 0.000 2.555 12 V HA 1.097 5.217 4.120 -0.000 0.000 0.302 12 V C 0.138 176.134 176.094 -0.164 0.000 1.038 12 V CA -0.016 62.254 62.300 -0.049 0.000 0.887 12 V CB 0.911 32.782 31.823 0.080 0.000 0.991 12 V HN 1.154 nan 8.190 nan 0.000 0.434 13 G N 3.858 112.346 108.800 -0.521 0.000 2.362 13 G HA2 0.165 4.125 3.960 -0.000 0.000 0.517 13 G HA3 0.165 4.125 3.960 -0.000 0.000 0.517 13 G C -2.768 171.874 174.900 -0.430 0.000 1.256 13 G CA -0.230 44.407 45.100 -0.772 0.000 1.027 13 G HN 1.087 nan 8.290 nan 0.000 0.491 14 P HA 0.616 nan 4.420 nan 0.000 0.279 14 P C -1.006 176.070 177.300 -0.374 0.000 1.276 14 P CA -0.404 62.551 63.100 -0.241 0.000 0.801 14 P CB 0.734 32.383 31.700 -0.085 0.000 1.127 15 W N -0.492 120.808 121.300 -0.000 0.000 2.600 15 W HA 0.480 5.140 4.660 -0.000 0.000 0.325 15 W C 0.430 176.949 176.519 -0.000 0.000 1.034 15 W CA 0.461 57.806 57.345 -0.000 0.000 1.226 15 W CB 1.830 31.290 29.460 -0.000 0.000 1.379 15 W HN 0.960 nan 8.180 nan 0.000 0.466 16 G N 1.079 109.994 108.800 0.192 0.000 2.337 16 G HA2 0.208 4.168 3.960 -0.000 0.000 0.197 16 G HA3 0.208 4.168 3.960 -0.000 0.000 0.197 16 G C -0.460 174.476 174.900 0.061 0.000 1.238 16 G CA -0.360 44.807 45.100 0.112 0.000 1.119 16 G HN 0.803 nan 8.290 nan 0.000 0.514 17 A N 0.277 123.122 122.820 0.041 0.000 2.577 17 A HA 0.465 4.785 4.320 -0.000 0.000 0.233 17 A C 0.926 178.515 177.584 0.008 0.000 1.076 17 A CA 1.666 53.717 52.037 0.022 0.000 0.767 17 A CB 0.023 19.034 19.000 0.018 0.000 1.017 17 A HN 1.380 nan 8.150 nan 0.000 0.511 18 K N 0.718 121.118 120.400 0.000 0.000 2.126 18 K HA 0.537 4.857 4.320 -0.000 0.000 0.257 18 K C 0.428 177.019 176.600 -0.014 0.000 1.007 18 K CA -0.042 56.238 56.287 -0.012 0.000 0.928 18 K CB 0.407 32.900 32.500 -0.012 0.000 1.013 18 K HN 2.132 nan 8.250 nan 0.000 0.473 19 V N 0.000 119.900 119.914 -0.024 0.000 2.409 19 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 19 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 19 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 19 V HN 0.000 nan 8.190 nan 0.000 0.556