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 1veb_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.754 174.700 0.091 0.000 1.109 5 T CA 0.000 62.149 62.100 0.081 0.000 1.349 5 T CB 0.000 68.933 68.868 0.109 0.000 0.612 6 T N -0.165 114.450 114.554 0.101 0.000 3.014 6 T HA 0.053 4.404 4.350 0.003 0.000 0.263 6 T C 1.352 176.143 174.700 0.151 0.000 1.078 6 T CA 1.244 63.403 62.100 0.099 0.000 1.135 6 T CB -0.575 68.335 68.868 0.069 0.000 0.895 6 T HN 0.547 nan 8.240 nan 0.000 0.480 7 Y N 2.474 122.811 120.300 0.062 0.000 2.165 7 Y HA -0.082 4.468 4.550 0.001 0.000 0.286 7 Y C 2.470 178.458 175.900 0.146 0.000 1.155 7 Y CA 0.937 59.098 58.100 0.102 0.000 1.164 7 Y CB -0.699 37.801 38.460 0.066 0.000 0.978 7 Y HN 0.187 nan 8.280 nan 0.000 0.513 8 A N -0.042 122.825 122.820 0.078 0.000 1.898 8 A HA -0.169 4.153 4.320 0.003 0.000 0.216 8 A C 1.934 179.493 177.584 -0.042 0.000 1.181 8 A CA 1.908 53.939 52.037 -0.010 0.000 0.620 8 A CB -0.773 18.260 19.000 0.055 0.000 0.819 8 A HN 0.514 nan 8.150 nan 0.000 0.442 9 D N -1.051 119.358 120.400 0.015 0.000 2.144 9 D HA -0.119 4.523 4.640 0.003 0.000 0.199 9 D C 1.581 177.893 176.300 0.021 0.000 0.984 9 D CA 1.145 55.155 54.000 0.017 0.000 0.834 9 D CB -0.455 40.373 40.800 0.047 0.000 0.955 9 D HN 0.466 nan 8.370 nan 0.000 0.465 10 F N 1.569 121.448 119.950 -0.118 0.000 2.102 10 F HA -0.162 4.366 4.527 0.001 0.000 0.298 10 F C 2.006 177.699 175.800 -0.178 0.000 1.105 10 F CA 0.944 58.864 58.000 -0.134 0.000 1.239 10 F CB -0.169 38.747 39.000 -0.140 0.000 0.991 10 F HN -0.172 nan 8.300 nan 0.000 0.474 11 I N 0.798 121.154 120.570 -0.357 0.000 2.454 11 I HA -0.217 3.955 4.170 0.003 0.000 0.254 11 I C 2.517 178.438 176.117 -0.328 0.000 1.156 11 I CA 1.414 62.444 61.300 -0.451 0.000 1.433 11 I CB -2.119 35.634 38.000 -0.412 0.000 1.082 11 I HN 0.297 nan 8.210 nan 0.000 0.432 12 A N 0.129 122.811 122.820 -0.230 0.000 2.132 12 A HA 0.020 4.341 4.320 0.003 0.000 0.213 12 A C 1.471 178.959 177.584 -0.159 0.000 1.154 12 A CA 0.480 52.424 52.037 -0.155 0.000 0.753 12 A CB -0.399 18.545 19.000 -0.094 0.000 0.826 12 A HN 0.476 nan 8.150 nan 0.000 0.469 13 S N -0.529 115.045 115.700 -0.209 0.000 2.579 13 S HA 0.346 4.818 4.470 0.003 0.000 0.275 13 S C 1.320 175.810 174.600 -0.184 0.000 1.345 13 S CA 0.080 58.176 58.200 -0.173 0.000 1.031 13 S CB 1.099 64.207 63.200 -0.153 0.000 0.892 13 S HN 0.670 nan 8.310 nan 0.000 0.529 14 G N 1.530 110.263 108.800 -0.113 0.000 2.564 14 G HA2 -0.122 3.839 3.960 0.003 0.000 0.217 14 G HA3 -0.122 3.839 3.960 0.003 0.000 0.217 14 G C 0.956 175.795 174.900 -0.101 0.000 1.120 14 G CA 0.162 45.206 45.100 -0.093 0.000 0.752 14 G HN 0.756 nan 8.290 nan 0.000 0.558 15 R N -0.054 120.364 120.500 -0.137 0.000 2.776 15 R HA 0.119 4.461 4.340 0.003 0.000 0.391 15 R C 1.238 177.453 176.300 -0.142 0.000 1.116 15 R CA 0.573 56.623 56.100 -0.083 0.000 1.056 15 R CB 0.323 30.629 30.300 0.010 0.000 1.369 15 R HN 0.332 nan 8.270 nan 0.000 0.590 16 T N -3.679 110.697 114.554 -0.297 0.000 3.040 16 T HA 0.131 4.483 4.350 0.003 0.000 0.250 16 T C 0.983 175.621 174.700 -0.103 0.000 1.058 16 T CA -0.101 61.800 62.100 -0.331 0.000 0.988 16 T CB 0.740 69.277 68.868 -0.551 0.000 0.993 16 T HN 0.184 nan 8.240 nan 0.000 0.519 17 G N 0.907 109.661 108.800 -0.076 0.000 2.425 17 G HA2 0.500 4.461 3.960 0.003 0.000 0.302 17 G HA3 0.500 4.461 3.960 0.003 0.000 0.302 17 G C -0.407 174.494 174.900 0.001 0.000 1.159 17 G CA -1.075 44.005 45.100 -0.032 0.000 0.865 17 G HN 0.397 nan 8.290 nan 0.000 0.515 18 R N 0.232 120.739 120.500 0.012 0.000 2.466 18 R HA -0.071 4.270 4.340 0.003 0.000 0.280 18 R C 0.049 176.362 176.300 0.022 0.000 0.926 18 R CA 0.855 56.968 56.100 0.022 0.000 1.127 18 R CB 0.217 30.527 30.300 0.017 0.000 0.871 18 R HN 0.442 nan 8.270 nan 0.000 0.421 19 R N 2.937 123.456 120.500 0.031 0.000 2.295 19 R HA 0.200 4.541 4.340 0.003 0.000 0.324 19 R C -0.279 176.040 176.300 0.031 0.000 0.968 19 R CA -0.865 55.254 56.100 0.031 0.000 0.837 19 R CB 0.983 31.308 30.300 0.041 0.000 1.133 19 R HN 0.521 nan 8.270 nan 0.000 0.450 20 N N 1.274 119.992 118.700 0.030 0.000 2.381 20 N HA 0.087 4.829 4.740 0.003 0.000 0.241 20 N C -0.089 175.448 175.510 0.046 0.000 1.279 20 N CA 0.107 53.181 53.050 0.039 0.000 0.896 20 N CB 0.637 39.149 38.487 0.040 0.000 1.118 20 N HN 0.629 nan 8.380 nan 0.000 0.438 21 A N 0.631 123.491 122.820 0.067 0.000 2.287 21 A HA 0.577 4.899 4.320 0.003 0.000 0.273 21 A C 0.394 178.037 177.584 0.098 0.000 1.091 21 A CA -0.544 51.542 52.037 0.082 0.000 0.817 21 A CB -0.003 19.055 19.000 0.097 0.000 1.069 21 A HN 0.693 nan 8.150 nan 0.000 0.492 22 I N -1.099 119.512 120.570 0.068 0.000 2.707 22 I HA 0.772 4.943 4.170 0.003 0.000 0.309 22 I C 0.076 176.238 176.117 0.075 0.000 1.001 22 I CA -0.654 60.643 61.300 -0.005 0.000 1.129 22 I CB 1.771 39.744 38.000 -0.045 0.000 1.308 22 I HN 0.852 nan 8.210 nan 0.000 0.466 23 H N 0.419 119.491 119.070 0.004 0.000 2.947 23 H HA 0.489 5.046 4.556 0.003 0.000 0.290 23 H C -1.624 173.706 175.328 0.003 0.000 1.430 23 H CA -0.861 55.189 56.048 0.003 0.000 1.189 23 H CB 0.538 30.302 29.762 0.003 0.000 1.875 23 H HN 0.759 nan 8.280 nan 0.000 0.568 24 D N 0.000 120.484 120.400 0.140 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.048 54.000 0.080 0.000 0.000 24 D CB 0.000 40.833 40.800 0.055 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000