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 2juv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIXEQcCTSI cSLYQLENYC N 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 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.849 174.900 -0.085 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 5 Q N 0.643 120.424 119.800 -0.032 0.000 2.391 5 Q HA 0.106 4.446 4.340 0.000 0.000 0.211 5 Q C -0.017 175.976 176.000 -0.011 0.000 0.908 5 Q CA 1.144 56.942 55.803 -0.009 0.000 0.920 5 Q CB 1.539 30.284 28.738 0.012 0.000 1.056 5 Q HN -0.273 7.849 8.270 -0.053 0.116 0.523 6 c N -2.643 115.932 118.600 -0.042 0.000 2.855 6 c HA 0.274 4.841 4.570 -0.006 0.000 0.279 6 c C 0.232 174.303 174.090 -0.031 0.000 1.270 6 c CA 0.172 56.480 56.329 -0.036 0.000 1.702 6 c CB -1.724 40.737 42.510 -0.082 0.000 1.949 6 c HN 0.484 8.564 8.230 -0.069 0.109 0.618 7 C N -0.969 118.313 119.300 -0.030 0.000 3.294 7 C HA 0.086 4.533 4.460 -0.020 0.000 0.441 7 C C 0.508 175.490 174.990 -0.014 0.000 1.364 7 C CA 0.872 59.876 59.018 -0.023 0.000 2.059 7 C CB 0.237 27.959 27.740 -0.030 0.000 2.925 7 C HN 0.359 8.504 8.230 -0.032 0.066 0.633 8 T N -1.157 113.390 114.554 -0.012 0.000 3.022 8 T HA 0.022 4.369 4.350 -0.005 0.000 0.250 8 T C 0.036 174.736 174.700 -0.000 0.000 1.060 8 T CA 1.542 63.639 62.100 -0.006 0.000 1.013 8 T CB 0.637 69.502 68.868 -0.006 0.000 0.982 8 T HN -0.267 7.964 8.240 -0.015 0.000 0.508 9 S N 1.846 117.547 115.700 0.002 0.000 3.896 9 S HA 0.391 4.866 4.470 0.008 0.000 0.187 9 S C -0.740 173.867 174.600 0.012 0.000 1.007 9 S CA 0.031 58.236 58.200 0.009 0.000 1.499 9 S CB 1.681 64.889 63.200 0.015 0.000 0.986 9 S HN -0.397 7.871 8.310 -0.002 0.041 0.827 10 I N -0.290 120.292 120.570 0.020 0.000 3.149 10 I HA 0.136 4.317 4.170 0.018 0.000 0.310 10 I C -1.333 174.807 176.117 0.039 0.000 1.343 10 I CA -0.308 61.006 61.300 0.024 0.000 0.955 10 I CB 3.468 41.483 38.000 0.024 0.000 1.309 10 I HN -0.259 7.966 8.210 0.025 0.000 0.478 11 c N 1.676 120.302 118.600 0.044 0.000 3.154 11 c HA 0.437 5.058 4.570 0.085 0.000 0.312 11 c C -1.670 172.461 174.090 0.068 0.000 1.349 11 c CA -1.514 54.857 56.329 0.068 0.000 1.518 11 c CB 2.706 45.258 42.510 0.070 0.000 1.934 11 c HN 0.226 8.477 8.230 0.035 0.000 0.462 12 S N 0.176 115.929 115.700 0.088 0.000 2.536 12 S HA 0.392 4.904 4.470 0.070 0.000 0.298 12 S C 0.879 175.539 174.600 0.100 0.000 1.083 12 S CA -0.964 57.289 58.200 0.088 0.000 0.995 12 S CB 2.556 65.815 63.200 0.097 0.000 1.058 12 S HN 0.140 8.515 8.310 0.108 0.000 0.488 13 L N -0.528 120.751 121.223 0.093 0.000 2.450 13 L HA -0.194 4.185 4.340 0.066 0.000 0.225 13 L C -0.299 176.640 176.870 0.115 0.000 1.145 13 L CA 2.705 57.598 54.840 0.088 0.000 0.801 13 L CB -0.340 41.767 42.059 0.081 0.000 0.924 13 L HN 0.602 8.881 8.230 0.081 0.000 0.447 14 Y N -2.198 118.110 120.300 0.014 0.000 2.522 14 Y HA 0.040 4.588 4.550 -0.004 0.000 0.277 14 Y C 1.476 177.367 175.900 -0.016 0.000 1.104 14 Y CA 1.684 59.782 58.100 -0.004 0.000 1.260 14 Y CB 0.602 39.055 38.460 -0.011 0.000 1.151 14 Y HN -0.526 7.817 8.280 0.219 0.068 0.539 15 Q N -0.794 119.077 119.800 0.119 0.000 2.170 15 Q HA -0.254 4.076 4.340 -0.017 0.000 0.203 15 Q C 2.153 178.174 176.000 0.035 0.000 0.976 15 Q CA 3.498 59.328 55.803 0.047 0.000 0.858 15 Q CB -0.358 28.455 28.738 0.124 0.000 0.907 15 Q HN 0.208 8.497 8.270 0.181 0.090 0.433 16 L N -3.877 117.400 121.223 0.090 0.000 2.341 16 L HA -0.154 4.434 4.340 0.412 0.000 0.214 16 L C 2.472 179.366 176.870 0.039 0.000 1.115 16 L CA 2.114 57.056 54.840 0.169 0.000 0.820 16 L CB 0.010 42.133 42.059 0.106 0.000 0.944 16 L HN 0.410 8.566 8.230 0.077 0.119 0.452 17 E N 0.420 120.549 120.200 -0.120 0.000 2.274 17 E HA -0.273 4.004 4.350 -0.121 0.000 0.194 17 E C 1.760 178.160 176.600 -0.334 0.000 0.996 17 E CA 2.408 58.670 56.400 -0.230 0.000 0.840 17 E CB -0.260 29.221 29.700 -0.364 0.000 0.772 17 E HN -0.241 7.882 8.360 -0.125 0.162 0.491 18 N N -0.753 117.686 118.700 -0.435 0.000 2.396 18 N HA -0.160 4.317 4.740 -0.438 0.000 0.180 18 N C 0.619 175.866 175.510 -0.438 0.000 1.028 18 N CA 1.735 54.490 53.050 -0.491 0.000 0.893 18 N CB 0.318 38.463 38.487 -0.570 0.000 0.967 18 N HN -0.260 7.726 8.380 -0.399 0.154 0.440 19 Y N -2.606 117.633 120.300 -0.100 0.000 2.547 19 Y HA -0.003 4.516 4.550 -0.052 0.000 0.325 19 Y C -0.532 175.332 175.900 -0.059 0.000 1.165 19 Y CA 0.149 58.212 58.100 -0.062 0.000 1.300 19 Y CB -1.486 36.947 38.460 -0.046 0.000 1.126 19 Y HN -0.798 7.251 8.280 -0.137 0.149 0.513 20 C N -0.109 119.195 119.300 0.007 0.000 2.536 20 C HA 0.081 4.555 4.460 0.023 0.000 0.396 20 C C 0.396 175.387 174.990 0.002 0.000 1.279 20 C CA 0.441 59.459 59.018 -0.000 0.000 2.148 20 C CB 0.040 27.755 27.740 -0.042 0.000 2.584 20 C HN -0.442 7.632 8.230 -0.079 0.109 0.579 21 N N 0.000 118.705 118.700 0.009 0.000 1.763 21 N HA 0.000 4.744 4.740 0.007 0.000 0.220 21 N CA 0.000 53.054 53.050 0.007 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 21 N HN 0.000 8.386 8.380 0.010 0.000 0.667