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 2xpx_1_B DATA FIRST_RESID 69 DATA SEQUENCE STMGQVGRQL AIIGDDINRR YDS 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.599 174.600 -0.002 0.000 1.055 69 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 69 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 70 T N 0.878 115.431 114.554 -0.002 0.000 2.904 70 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 70 T C 1.882 176.580 174.700 -0.003 0.000 1.059 70 T CA 1.183 63.282 62.100 -0.002 0.000 1.137 70 T CB -0.364 68.503 68.868 -0.002 0.000 0.879 70 T HN 0.385 nan 8.240 nan 0.000 0.467 71 M N 1.431 121.029 119.600 -0.002 0.000 2.159 71 M HA 0.159 4.638 4.480 -0.001 0.000 0.263 71 M C 2.735 179.034 176.300 -0.003 0.000 1.063 71 M CA 1.474 56.773 55.300 -0.002 0.000 1.110 71 M CB -2.043 30.556 32.600 -0.002 0.000 1.374 71 M HN 0.495 nan 8.290 nan 0.000 0.411 72 G N -0.331 108.467 108.800 -0.003 0.000 2.446 72 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 72 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 72 G C 1.545 176.443 174.900 -0.004 0.000 1.168 72 G CA 1.334 46.432 45.100 -0.003 0.000 0.771 72 G HN 0.488 nan 8.290 nan 0.000 0.551 73 Q N 0.037 119.834 119.800 -0.004 0.000 2.123 73 Q HA 0.043 4.382 4.340 -0.001 0.000 0.199 73 Q C 2.553 178.550 176.000 -0.005 0.000 0.966 73 Q CA 1.273 57.073 55.803 -0.004 0.000 0.845 73 Q CB -0.374 28.362 28.738 -0.004 0.000 0.907 73 Q HN 0.263 nan 8.270 nan 0.000 0.439 74 V N 0.233 120.144 119.914 -0.005 0.000 2.295 74 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 74 V C 2.216 178.306 176.094 -0.006 0.000 1.049 74 V CA 1.902 64.199 62.300 -0.005 0.000 1.024 74 V CB -1.385 30.436 31.823 -0.004 0.000 0.648 74 V HN 0.608 nan 8.190 nan 0.000 0.447 75 G N -0.352 108.445 108.800 -0.005 0.000 2.469 75 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 75 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 75 G C 1.786 176.682 174.900 -0.008 0.000 1.150 75 G CA 0.999 46.095 45.100 -0.006 0.000 0.763 75 G HN 0.438 nan 8.290 nan 0.000 0.561 76 R N -0.849 119.647 120.500 -0.007 0.000 2.093 76 R HA 0.023 4.363 4.340 -0.001 0.000 0.224 76 R C 2.679 178.973 176.300 -0.010 0.000 1.101 76 R CA 1.088 57.183 56.100 -0.008 0.000 0.979 76 R CB -0.251 30.045 30.300 -0.007 0.000 0.877 76 R HN 0.281 nan 8.270 nan 0.000 0.441 77 Q N 0.996 120.790 119.800 -0.010 0.000 2.124 77 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 77 Q C 1.858 177.849 176.000 -0.014 0.000 0.977 77 Q CA 1.533 57.329 55.803 -0.011 0.000 0.850 77 Q CB -0.115 28.617 28.738 -0.009 0.000 0.901 77 Q HN 0.315 nan 8.270 nan 0.000 0.429 78 L N -0.863 120.352 121.223 -0.013 0.000 2.109 78 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 78 L C 2.261 179.119 176.870 -0.019 0.000 1.086 78 L CA 0.767 55.597 54.840 -0.016 0.000 0.760 78 L CB -0.629 41.423 42.059 -0.012 0.000 0.910 78 L HN 0.227 nan 8.230 nan 0.000 0.437 79 A N 0.599 123.409 122.820 -0.017 0.000 1.902 79 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 79 A C 2.209 179.779 177.584 -0.023 0.000 1.181 79 A CA 1.541 53.567 52.037 -0.018 0.000 0.623 79 A CB -0.651 18.340 19.000 -0.014 0.000 0.818 79 A HN 0.330 nan 8.150 nan 0.000 0.443 80 I N -0.402 120.155 120.570 -0.021 0.000 2.163 80 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 80 I C 2.338 178.435 176.117 -0.033 0.000 1.085 80 I CA 1.460 62.746 61.300 -0.024 0.000 1.347 80 I CB -0.318 37.671 38.000 -0.019 0.000 1.044 80 I HN 0.329 nan 8.210 nan 0.000 0.408 81 I N 0.497 121.047 120.570 -0.034 0.000 2.179 81 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 81 I C 2.716 178.796 176.117 -0.063 0.000 1.088 81 I CA 1.576 62.849 61.300 -0.045 0.000 1.357 81 I CB -0.971 37.007 38.000 -0.037 0.000 1.051 81 I HN 0.274 nan 8.210 nan 0.000 0.409 82 G N 0.764 109.531 108.800 -0.055 0.000 2.513 82 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 82 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 82 G C 1.243 176.097 174.900 -0.077 0.000 1.160 82 G CA 1.375 46.435 45.100 -0.065 0.000 0.767 82 G HN 0.314 nan 8.290 nan 0.000 0.571 83 D N 0.892 121.258 120.400 -0.057 0.000 2.117 83 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 83 D C 2.115 178.374 176.300 -0.068 0.000 0.987 83 D CA 1.030 54.998 54.000 -0.052 0.000 0.829 83 D CB -0.332 40.448 40.800 -0.034 0.000 0.961 83 D HN 0.192 nan 8.370 nan 0.000 0.460 84 D N 0.470 120.827 120.400 -0.071 0.000 2.117 84 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 84 D C 2.323 178.546 176.300 -0.128 0.000 0.987 84 D CA 0.392 54.346 54.000 -0.077 0.000 0.829 84 D CB -0.261 40.501 40.800 -0.064 0.000 0.961 84 D HN 0.277 nan 8.370 nan 0.000 0.460 85 I N 1.238 121.694 120.570 -0.190 0.000 2.163 85 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 85 I C 2.098 177.947 176.117 -0.448 0.000 1.085 85 I CA 0.827 61.900 61.300 -0.379 0.000 1.347 85 I CB -0.272 37.483 38.000 -0.409 0.000 1.044 85 I HN -0.046 nan 8.210 nan 0.000 0.408 86 N N 1.065 119.614 118.700 -0.252 0.000 2.061 86 N HA -0.208 4.531 4.740 -0.001 0.000 0.193 86 N C 1.935 177.412 175.510 -0.055 0.000 1.030 86 N CA 1.562 54.536 53.050 -0.126 0.000 0.856 86 N CB -0.416 38.037 38.487 -0.057 0.000 1.023 86 N HN 0.390 nan 8.380 nan 0.000 0.424 87 R N 0.594 121.060 120.500 -0.057 0.000 2.075 87 R HA 0.045 4.385 4.340 -0.001 0.000 0.232 87 R C 2.331 178.631 176.300 0.001 0.000 1.126 87 R CA 0.539 56.628 56.100 -0.017 0.000 0.963 87 R CB -0.145 30.143 30.300 -0.021 0.000 0.858 87 R HN 0.203 nan 8.270 nan 0.000 0.435 88 R N 0.277 120.754 120.500 -0.039 0.000 2.080 88 R HA -0.168 4.172 4.340 -0.001 0.000 0.236 88 R C 1.967 178.354 176.300 0.145 0.000 1.137 88 R CA 1.654 57.759 56.100 0.009 0.000 0.943 88 R CB -0.327 29.941 30.300 -0.053 0.000 0.846 88 R HN 0.251 nan 8.270 nan 0.000 0.431 89 Y N 1.202 121.502 120.300 -0.000 0.000 2.333 89 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 89 Y C 1.846 177.746 175.900 -0.000 0.000 1.144 89 Y CA 0.537 58.637 58.100 -0.000 0.000 1.228 89 Y CB -0.604 37.856 38.460 -0.000 0.000 0.985 89 Y HN 0.150 nan 8.280 nan 0.000 0.542 90 D N -0.211 120.283 120.400 0.157 0.000 2.392 90 D HA -0.024 4.616 4.640 -0.001 0.000 0.228 90 D C 0.327 176.663 176.300 0.060 0.000 1.003 90 D CA 0.557 54.608 54.000 0.084 0.000 0.917 90 D CB 0.329 41.162 40.800 0.055 0.000 0.890 90 D HN 0.255 nan 8.370 nan 0.000 0.532 91 S N 0.000 115.742 115.700 0.070 0.000 2.498 91 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 91 S CA 0.000 58.229 58.200 0.048 0.000 1.107 91 S CB 0.000 63.224 63.200 0.040 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517