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 1q61_1_I 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 0.000 174.759 174.700 0.099 0.000 1.109 5 T CA 0.000 62.154 62.100 0.089 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.695 115.309 114.554 0.099 0.000 2.720 6 T HA -0.100 4.250 4.350 0.000 0.000 0.268 6 T C 1.408 176.194 174.700 0.144 0.000 1.037 6 T CA 2.051 64.209 62.100 0.097 0.000 1.144 6 T CB -0.727 68.184 68.868 0.071 0.000 0.864 6 T HN 0.663 nan 8.240 nan 0.000 0.444 7 Y N 2.361 122.703 120.300 0.070 0.000 2.114 7 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 7 Y C 2.554 178.533 175.900 0.132 0.000 1.165 7 Y CA 1.223 59.390 58.100 0.111 0.000 1.148 7 Y CB -0.805 37.699 38.460 0.073 0.000 0.972 7 Y HN 0.184 nan 8.280 nan 0.000 0.504 8 A N -0.069 122.770 122.820 0.031 0.000 1.972 8 A HA -0.167 4.153 4.320 0.000 0.000 0.219 8 A C 1.900 179.434 177.584 -0.083 0.000 1.169 8 A CA 1.865 53.862 52.037 -0.067 0.000 0.635 8 A CB -0.757 18.280 19.000 0.062 0.000 0.810 8 A HN 0.574 nan 8.150 nan 0.000 0.446 9 D N -1.097 119.298 120.400 -0.009 0.000 2.117 9 D HA -0.106 4.534 4.640 0.000 0.000 0.198 9 D C 1.573 177.883 176.300 0.016 0.000 0.982 9 D CA 1.031 55.035 54.000 0.006 0.000 0.828 9 D CB -0.421 40.404 40.800 0.041 0.000 0.967 9 D HN 0.433 nan 8.370 nan 0.000 0.464 10 F N 1.630 121.500 119.950 -0.134 0.000 2.102 10 F HA -0.145 4.382 4.527 0.000 0.000 0.298 10 F C 2.028 177.717 175.800 -0.186 0.000 1.105 10 F CA 0.931 58.847 58.000 -0.140 0.000 1.239 10 F CB -0.219 38.701 39.000 -0.135 0.000 0.991 10 F HN -0.152 nan 8.300 nan 0.000 0.474 11 I N 0.517 120.855 120.570 -0.388 0.000 2.614 11 I HA -0.165 4.005 4.170 0.000 0.000 0.258 11 I C 2.432 178.350 176.117 -0.332 0.000 1.189 11 I CA 1.322 62.332 61.300 -0.484 0.000 1.462 11 I CB -2.076 35.618 38.000 -0.510 0.000 1.092 11 I HN 0.252 nan 8.210 nan 0.000 0.442 12 A N 0.400 123.080 122.820 -0.234 0.000 2.178 12 A HA 0.037 4.357 4.320 0.000 0.000 0.211 12 A C 1.508 179.002 177.584 -0.150 0.000 1.157 12 A CA 0.394 52.338 52.037 -0.155 0.000 0.780 12 A CB -0.324 18.619 19.000 -0.095 0.000 0.828 12 A HN 0.482 nan 8.150 nan 0.000 0.476 13 S N -1.138 114.445 115.700 -0.196 0.000 2.624 13 S HA 0.419 4.890 4.470 0.000 0.000 0.263 13 S C 1.108 175.603 174.600 -0.175 0.000 1.287 13 S CA 0.079 58.187 58.200 -0.154 0.000 0.990 13 S CB 1.169 64.292 63.200 -0.128 0.000 0.950 13 S HN 0.523 nan 8.310 nan 0.000 0.561 14 G N -0.273 108.460 108.800 -0.112 0.000 3.088 14 G HA2 0.143 4.104 3.960 0.000 0.000 0.212 14 G HA3 0.143 4.104 3.960 0.000 0.000 0.212 14 G C 0.695 175.537 174.900 -0.096 0.000 1.173 14 G CA -0.470 44.572 45.100 -0.096 0.000 0.779 14 G HN 0.635 nan 8.290 nan 0.000 0.540 15 R N 0.575 121.001 120.500 -0.124 0.000 2.816 15 R HA 0.118 4.458 4.340 0.000 0.000 0.382 15 R C 1.211 177.440 176.300 -0.119 0.000 1.140 15 R CA 0.395 56.458 56.100 -0.062 0.000 1.050 15 R CB 0.358 30.679 30.300 0.035 0.000 1.396 15 R HN 0.331 nan 8.270 nan 0.000 0.583 16 T N -4.028 110.373 114.554 -0.255 0.000 3.022 16 T HA 0.150 4.500 4.350 0.000 0.000 0.250 16 T C 1.052 175.699 174.700 -0.088 0.000 1.060 16 T CA 0.026 61.935 62.100 -0.319 0.000 1.013 16 T CB 0.764 69.318 68.868 -0.525 0.000 0.982 16 T HN 0.187 nan 8.240 nan 0.000 0.508 17 G N 0.921 109.685 108.800 -0.060 0.000 2.537 17 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 17 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 17 G C -0.552 174.355 174.900 0.012 0.000 1.310 17 G CA -1.299 43.790 45.100 -0.018 0.000 1.027 17 G HN 0.375 nan 8.290 nan 0.000 0.505 18 R N -0.214 120.294 120.500 0.014 0.000 2.538 18 R HA 0.110 4.450 4.340 0.000 0.000 0.282 18 R C -0.105 176.208 176.300 0.021 0.000 1.009 18 R CA 0.471 56.585 56.100 0.022 0.000 1.063 18 R CB 0.452 30.763 30.300 0.018 0.000 0.945 18 R HN 0.347 nan 8.270 nan 0.000 0.414 19 R N 2.267 122.783 120.500 0.028 0.000 2.294 19 R HA 0.204 4.544 4.340 0.000 0.000 0.319 19 R C -0.302 176.010 176.300 0.019 0.000 0.984 19 R CA -0.692 55.422 56.100 0.024 0.000 0.861 19 R CB 0.929 31.249 30.300 0.033 0.000 1.104 19 R HN 0.479 nan 8.270 nan 0.000 0.451 20 N N 1.225 119.934 118.700 0.014 0.000 2.530 20 N HA 0.202 4.943 4.740 0.000 0.000 0.277 20 N C -0.331 175.184 175.510 0.009 0.000 1.168 20 N CA -0.113 52.947 53.050 0.017 0.000 0.979 20 N CB 1.510 40.008 38.487 0.019 0.000 1.141 20 N HN 0.613 nan 8.380 nan 0.000 0.459 21 A N 1.848 124.681 122.820 0.021 0.000 2.351 21 A HA 0.388 4.708 4.320 0.000 0.000 0.257 21 A C 0.670 178.239 177.584 -0.025 0.000 1.087 21 A CA -0.540 51.505 52.037 0.012 0.000 0.798 21 A CB 0.034 19.056 19.000 0.035 0.000 1.033 21 A HN 0.720 nan 8.150 nan 0.000 0.488 22 I N 0.284 120.812 120.570 -0.070 0.000 2.488 22 I HA 0.574 4.744 4.170 0.000 0.000 0.299 22 I C -0.069 175.964 176.117 -0.140 0.000 0.984 22 I CA -0.701 60.477 61.300 -0.203 0.000 1.250 22 I CB 1.177 39.080 38.000 -0.162 0.000 1.389 22 I HN 0.847 nan 8.210 nan 0.000 0.488 23 H N 2.261 121.333 119.070 0.003 0.000 2.771 23 H HA 0.561 5.118 4.556 0.000 0.000 0.344 23 H C -1.340 173.990 175.328 0.003 0.000 1.260 23 H CA -0.775 55.275 56.048 0.003 0.000 1.276 23 H CB 1.593 31.356 29.762 0.003 0.000 1.881 23 H HN 0.615 nan 8.280 nan 0.000 0.615 24 D N 0.000 120.498 120.400 0.163 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.051 54.000 0.086 0.000 0.000 24 D CB 0.000 40.832 40.800 0.053 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000