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 3mls_1_S DATA FIRST_RESID 1 DATA SEQUENCE AcQAFYASSP RKSIHIGAcA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 2 c N 0.427 118.994 118.600 -0.054 0.000 2.480 2 c HA 0.564 5.134 4.570 -0.000 0.000 0.358 2 c C 1.016 175.032 174.090 -0.124 0.000 1.309 2 c CA -0.190 56.102 56.329 -0.061 0.000 2.465 2 c CB 0.873 43.354 42.510 -0.048 0.000 2.379 2 c HN 0.745 nan 8.230 nan 0.000 0.642 3 Q N 0.621 120.346 119.800 -0.126 0.000 2.628 3 Q HA 0.474 4.813 4.340 -0.000 0.000 0.397 3 Q C -0.388 175.347 176.000 -0.442 0.000 0.916 3 Q CA -0.016 55.641 55.803 -0.242 0.000 1.071 3 Q CB 0.703 29.429 28.738 -0.020 0.000 1.367 3 Q HN 0.765 nan 8.270 nan 0.000 0.404 4 A N 0.749 123.209 122.820 -0.601 0.000 2.306 4 A HA 0.854 5.174 4.320 -0.000 0.000 0.330 4 A C -1.009 175.937 177.584 -1.062 0.000 1.146 4 A CA -0.279 51.361 52.037 -0.662 0.000 0.827 4 A CB 0.715 19.503 19.000 -0.352 0.000 1.178 4 A HN 0.331 nan 8.150 nan 0.000 0.490 5 F N -0.657 119.157 119.950 -0.227 0.000 2.565 5 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 5 F C -0.353 175.399 175.800 -0.080 0.000 1.091 5 F CA -0.209 57.659 58.000 -0.219 0.000 0.915 5 F CB 1.344 40.204 39.000 -0.234 0.000 1.208 5 F HN 0.618 nan 8.300 nan 0.000 0.453 6 Y N -0.116 120.235 120.300 0.085 0.000 4.409 6 Y HA -0.304 4.246 4.550 -0.000 0.000 0.228 6 Y C 1.557 177.452 175.900 -0.008 0.000 1.108 6 Y CA 0.162 58.284 58.100 0.037 0.000 1.955 6 Y CB -1.907 36.578 38.460 0.042 0.000 1.615 6 Y HN 0.665 nan 8.280 nan 0.000 0.665 7 A N -0.724 122.122 122.820 0.042 0.000 2.084 7 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 7 A C 2.376 179.991 177.584 0.052 0.000 1.161 7 A CA 2.135 54.182 52.037 0.018 0.000 0.653 7 A CB -0.659 18.319 19.000 -0.038 0.000 0.802 7 A HN 0.579 nan 8.150 nan 0.000 0.457 8 S N -0.485 115.251 115.700 0.060 0.000 2.399 8 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 8 S C 0.785 175.423 174.600 0.064 0.000 1.022 8 S CA 1.199 59.433 58.200 0.056 0.000 0.983 8 S CB -0.252 62.983 63.200 0.058 0.000 0.803 8 S HN 0.472 nan 8.310 nan 0.000 0.480 9 S N 2.242 117.995 115.700 0.089 0.000 2.505 9 S HA 0.391 4.860 4.470 -0.000 0.000 0.280 9 S C -2.102 172.541 174.600 0.072 0.000 1.197 9 S CA -1.107 57.134 58.200 0.068 0.000 1.138 9 S CB 1.614 64.850 63.200 0.059 0.000 1.010 9 S HN 0.242 nan 8.310 nan 0.000 0.480 10 P HA -0.159 nan 4.420 nan 0.000 0.214 10 P C 1.474 178.820 177.300 0.077 0.000 1.169 10 P CA 1.073 64.220 63.100 0.080 0.000 0.908 10 P CB 0.194 31.930 31.700 0.061 0.000 0.791 11 R N -0.578 119.950 120.500 0.047 0.000 2.249 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 11 R C 2.044 178.356 176.300 0.021 0.000 1.121 11 R CA 1.248 57.368 56.100 0.033 0.000 0.997 11 R CB -0.455 29.855 30.300 0.015 0.000 0.867 11 R HN 0.155 nan 8.270 nan 0.000 0.465 12 K N -0.058 120.351 120.400 0.015 0.000 2.360 12 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 12 K C -0.329 176.284 176.600 0.021 0.000 1.049 12 K CA 0.201 56.465 56.287 -0.037 0.000 1.049 12 K CB 0.455 32.884 32.500 -0.118 0.000 0.881 12 K HN 0.125 nan 8.250 nan 0.000 0.542 13 S N 0.756 116.509 115.700 0.089 0.000 2.568 13 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 13 S C 0.160 174.782 174.600 0.038 0.000 1.338 13 S CA -0.390 57.859 58.200 0.082 0.000 1.045 13 S CB 0.545 63.748 63.200 0.006 0.000 0.873 13 S HN 0.208 nan 8.310 nan 0.000 0.516 14 I N 2.685 123.259 120.570 0.007 0.000 2.418 14 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 14 I C -0.331 175.739 176.117 -0.078 0.000 1.008 14 I CA -0.553 60.789 61.300 0.070 0.000 1.104 14 I CB 1.433 39.556 38.000 0.205 0.000 1.264 14 I HN 0.685 nan 8.210 nan 0.000 0.438 15 H N 7.265 126.422 119.070 0.144 0.000 2.690 15 H HA 0.337 4.893 4.556 -0.000 0.000 0.280 15 H C 0.921 176.316 175.328 0.112 0.000 1.138 15 H CA -0.259 55.844 56.048 0.093 0.000 1.241 15 H CB 2.077 31.863 29.762 0.039 0.000 1.394 15 H HN 0.661 nan 8.280 nan 0.000 0.489 16 I N 1.486 122.193 120.570 0.229 0.000 2.394 16 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 16 I C 1.178 177.377 176.117 0.136 0.000 1.136 16 I CA 1.004 62.424 61.300 0.201 0.000 1.425 16 I CB 0.455 38.635 38.000 0.300 0.000 1.079 16 I HN 0.601 nan 8.210 nan 0.000 0.425 17 G N -1.057 107.813 108.800 0.116 0.000 2.548 17 G HA2 0.611 4.571 3.960 -0.000 0.000 0.301 17 G HA3 0.611 4.571 3.960 -0.000 0.000 0.301 17 G C -1.544 173.389 174.900 0.056 0.000 1.349 17 G CA -0.032 45.113 45.100 0.076 0.000 0.792 17 G HN 0.158 nan 8.290 nan 0.000 0.481 18 A N -1.100 121.741 122.820 0.035 0.000 2.287 18 A HA 0.557 4.877 4.320 -0.000 0.000 0.273 18 A C 0.689 178.279 177.584 0.011 0.000 1.091 18 A CA -0.108 51.941 52.037 0.019 0.000 0.817 18 A CB -0.047 18.960 19.000 0.012 0.000 1.069 18 A HN 1.291 nan 8.150 nan 0.000 0.492 19 c N 1.269 119.870 118.600 0.002 0.000 2.653 19 c HA 0.495 5.065 4.570 -0.000 0.000 0.421 19 c C 1.412 175.500 174.090 -0.004 0.000 1.334 19 c CA -0.070 56.255 56.329 -0.006 0.000 1.885 19 c CB -0.935 41.569 42.510 -0.010 0.000 2.645 19 c HN 0.958 nan 8.230 nan 0.000 0.601 20 A N 0.000 122.817 122.820 -0.006 0.000 0.000 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 A CA 0.000 52.035 52.037 -0.002 0.000 0.000 20 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000