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 1aph_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.783 175.800 -0.028 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 V N -0.911 118.548 119.914 -0.759 0.000 3.235 2 V HA 0.277 4.398 4.120 0.001 0.000 0.259 2 V C 0.388 176.319 176.094 -0.272 0.000 1.133 2 V CA 1.186 63.140 62.300 -0.577 0.000 1.128 2 V CB -0.919 30.541 31.823 -0.606 0.000 0.757 2 V HN 0.371 nan 8.190 nan 0.000 0.469 3 N N 2.481 121.066 118.700 -0.193 0.000 3.229 3 N HA 0.444 5.185 4.740 0.001 0.000 0.275 3 N C -0.184 175.271 175.510 -0.092 0.000 1.225 3 N CA -0.258 52.716 53.050 -0.128 0.000 1.119 3 N CB 0.219 38.648 38.487 -0.098 0.000 1.392 3 N HN 0.791 nan 8.380 nan 0.000 0.520 4 Q N -0.854 118.885 119.800 -0.102 0.000 2.832 4 Q HA 0.329 4.670 4.340 0.001 0.000 0.331 4 Q C -1.156 174.765 176.000 -0.132 0.000 0.833 4 Q CA -0.950 54.810 55.803 -0.072 0.000 0.794 4 Q CB 1.293 30.051 28.738 0.034 0.000 1.387 4 Q HN 0.299 nan 8.270 nan 0.000 0.508 5 H N 0.716 119.795 119.070 0.016 0.000 2.782 5 H HA 0.384 4.941 4.556 0.001 0.000 0.285 5 H C -0.865 174.485 175.328 0.036 0.000 1.093 5 H CA 0.118 56.176 56.048 0.017 0.000 1.410 5 H CB 0.482 30.252 29.762 0.015 0.000 1.439 5 H HN 0.262 nan 8.280 nan 0.000 0.469 6 L N 4.451 125.735 121.223 0.101 0.000 2.319 6 L HA 0.323 4.663 4.340 0.001 0.000 0.281 6 L C -0.435 176.483 176.870 0.080 0.000 1.005 6 L CA -0.462 54.440 54.840 0.104 0.000 0.828 6 L CB 1.294 43.384 42.059 0.051 0.000 1.227 6 L HN 0.573 nan 8.230 nan 0.000 0.415 7 C N 2.017 121.337 119.300 0.034 0.000 2.802 7 C HA 0.852 5.313 4.460 0.001 0.000 0.307 7 C C 1.105 176.055 174.990 -0.068 0.000 1.222 7 C CA -0.014 59.001 59.018 -0.007 0.000 1.580 7 C CB 1.125 28.843 27.740 -0.038 0.000 2.119 7 C HN 1.090 nan 8.230 nan 0.000 0.479 8 G N 2.471 111.272 108.800 0.003 0.000 2.634 8 G HA2 -0.340 3.621 3.960 0.001 0.000 0.309 8 G HA3 -0.340 3.621 3.960 0.001 0.000 0.309 8 G C 1.333 176.198 174.900 -0.059 0.000 1.265 8 G CA 1.324 46.414 45.100 -0.016 0.000 0.998 8 G HN 1.720 nan 8.290 nan 0.000 0.551 9 S N -0.621 115.072 115.700 -0.011 0.000 2.419 9 S HA -0.159 4.311 4.470 0.001 0.000 0.235 9 S C 1.747 176.423 174.600 0.125 0.000 1.019 9 S CA 2.163 60.382 58.200 0.032 0.000 0.982 9 S CB -0.705 62.537 63.200 0.071 0.000 0.789 9 S HN 0.813 nan 8.310 nan 0.000 0.490 10 H N -0.082 118.961 119.070 -0.045 0.000 2.462 10 H HA 0.135 4.691 4.556 0.001 0.000 0.292 10 H C 2.068 177.374 175.328 -0.038 0.000 1.049 10 H CA 1.031 57.067 56.048 -0.020 0.000 1.334 10 H CB -0.009 29.760 29.762 0.012 0.000 1.404 10 H HN 0.368 nan 8.280 nan 0.000 0.544 11 L N 0.574 121.827 121.223 0.050 0.000 2.249 11 L HA -0.012 4.329 4.340 0.001 0.000 0.207 11 L C 2.026 178.799 176.870 -0.162 0.000 1.090 11 L CA 0.782 55.603 54.840 -0.032 0.000 0.802 11 L CB -0.124 41.934 42.059 -0.001 0.000 0.947 11 L HN -0.046 nan 8.230 nan 0.000 0.453 12 V N 0.378 120.141 119.914 -0.253 0.000 2.427 12 V HA -0.252 3.869 4.120 0.001 0.000 0.248 12 V C 2.576 178.547 176.094 -0.205 0.000 1.051 12 V CA 1.865 63.965 62.300 -0.334 0.000 1.048 12 V CB -0.579 31.053 31.823 -0.318 0.000 0.666 12 V HN 0.673 nan 8.190 nan 0.000 0.456 13 E N 0.732 120.881 120.200 -0.085 0.000 2.106 13 E HA -0.184 4.167 4.350 0.001 0.000 0.192 13 E C 2.138 178.773 176.600 0.059 0.000 0.984 13 E CA 1.317 57.718 56.400 0.001 0.000 0.806 13 E CB -0.217 29.478 29.700 -0.008 0.000 0.750 13 E HN 0.536 nan 8.360 nan 0.000 0.458 14 A N 1.328 124.164 122.820 0.026 0.000 1.930 14 A HA -0.076 4.245 4.320 0.001 0.000 0.217 14 A C 2.234 179.765 177.584 -0.088 0.000 1.175 14 A CA 0.891 52.978 52.037 0.083 0.000 0.627 14 A CB -0.595 18.423 19.000 0.030 0.000 0.815 14 A HN 0.342 nan 8.150 nan 0.000 0.443 15 L N -1.932 119.099 121.223 -0.320 0.000 2.083 15 L HA -0.208 4.132 4.340 0.001 0.000 0.209 15 L C 2.578 179.115 176.870 -0.554 0.000 1.083 15 L CA 1.791 56.265 54.840 -0.609 0.000 0.752 15 L CB -0.543 40.821 42.059 -1.158 0.000 0.899 15 L HN 0.627 nan 8.230 nan 0.000 0.433 16 Y N 0.473 120.449 120.300 -0.539 0.000 2.145 16 Y HA -0.257 4.293 4.550 0.001 0.000 0.286 16 Y C 2.275 178.181 175.900 0.011 0.000 1.145 16 Y CA 1.604 59.659 58.100 -0.076 0.000 1.148 16 Y CB -0.134 38.339 38.460 0.021 0.000 0.981 16 Y HN 0.013 nan 8.280 nan 0.000 0.507 17 L N -1.516 119.679 121.223 -0.047 0.000 2.095 17 L HA -0.140 4.201 4.340 0.001 0.000 0.204 17 L C 2.293 179.138 176.870 -0.042 0.000 1.080 17 L CA 0.827 55.619 54.840 -0.080 0.000 0.759 17 L CB -0.555 41.575 42.059 0.119 0.000 0.914 17 L HN 0.101 nan 8.230 nan 0.000 0.439 18 V N -1.052 118.861 119.914 -0.002 0.000 2.407 18 V HA -0.240 3.880 4.120 0.001 0.000 0.245 18 V C 2.452 178.519 176.094 -0.044 0.000 1.041 18 V CA 1.447 63.738 62.300 -0.015 0.000 1.040 18 V CB -0.033 31.756 31.823 -0.057 0.000 0.671 18 V HN 0.533 nan 8.190 nan 0.000 0.455 19 C N -0.368 118.898 119.300 -0.057 0.000 2.450 19 C HA 0.364 4.824 4.460 0.001 0.000 0.279 19 C C 1.870 176.851 174.990 -0.014 0.000 1.335 19 C CA 0.235 59.255 59.018 0.002 0.000 1.749 19 C CB -1.383 26.420 27.740 0.106 0.000 1.963 19 C HN 0.815 nan 8.230 nan 0.000 0.501 20 G N 1.498 110.239 108.800 -0.098 0.000 2.564 20 G HA2 -0.325 3.636 3.960 0.001 0.000 0.273 20 G HA3 -0.325 3.636 3.960 0.001 0.000 0.273 20 G C 0.681 175.552 174.900 -0.048 0.000 1.242 20 G CA 0.507 45.540 45.100 -0.112 0.000 0.951 20 G HN 0.641 nan 8.290 nan 0.000 0.564 21 E N 0.511 120.695 120.200 -0.026 0.000 2.516 21 E HA 0.016 4.366 4.350 0.001 0.000 0.199 21 E C 2.205 178.821 176.600 0.027 0.000 1.069 21 E CA 0.969 57.372 56.400 0.005 0.000 0.876 21 E CB -0.051 29.650 29.700 0.002 0.000 0.843 21 E HN 0.552 nan 8.360 nan 0.000 0.530 22 R N 0.899 121.421 120.500 0.037 0.000 2.115 22 R HA 0.078 4.419 4.340 0.001 0.000 0.226 22 R C 1.116 177.462 176.300 0.076 0.000 1.100 22 R CA 0.881 57.013 56.100 0.053 0.000 0.980 22 R CB -0.233 30.101 30.300 0.057 0.000 0.875 22 R HN 0.330 nan 8.270 nan 0.000 0.445 23 G N -0.453 108.411 108.800 0.107 0.000 2.728 23 G HA2 -0.153 3.807 3.960 0.001 0.000 0.294 23 G HA3 -0.153 3.807 3.960 0.001 0.000 0.294 23 G C -0.420 174.608 174.900 0.214 0.000 1.342 23 G CA -0.285 44.877 45.100 0.104 0.000 0.866 23 G HN 0.303 nan 8.290 nan 0.000 0.534 24 F N -2.972 117.029 119.950 0.084 0.000 2.877 24 F HA 0.834 5.361 4.527 0.001 0.000 0.319 24 F C -0.754 175.125 175.800 0.132 0.000 1.174 24 F CA -1.652 56.361 58.000 0.022 0.000 0.903 24 F CB 0.792 39.765 39.000 -0.045 0.000 1.357 24 F HN 1.281 nan 8.300 nan 0.000 0.472 25 F N 0.423 120.587 119.950 0.357 0.000 2.556 25 F HA 0.721 5.248 4.527 0.000 0.000 0.314 25 F C -1.918 174.129 175.800 0.411 0.000 1.106 25 F CA -1.800 56.332 58.000 0.220 0.000 0.911 25 F CB 1.358 40.419 39.000 0.101 0.000 1.190 25 F HN 0.671 nan 8.300 nan 0.000 0.448 26 Y N 3.009 123.536 120.300 0.378 0.000 2.345 26 Y HA 0.607 5.158 4.550 0.001 0.000 0.331 26 Y C -0.779 175.266 175.900 0.242 0.000 0.959 26 Y CA -1.176 57.093 58.100 0.281 0.000 1.204 26 Y CB 1.461 40.106 38.460 0.308 0.000 1.135 26 Y HN 0.830 nan 8.280 nan 0.000 0.477 27 T N 5.969 120.441 114.554 -0.137 0.000 3.068 27 T HA 0.291 4.642 4.350 0.001 0.000 0.364 27 T C -2.273 172.247 174.700 -0.299 0.000 1.161 27 T CA -1.603 60.404 62.100 -0.155 0.000 1.155 27 T CB 1.419 70.333 68.868 0.077 0.000 1.060 27 T HN 0.508 nan 8.240 nan 0.000 0.513 28 P HA 0.094 nan 4.420 nan 0.000 0.231 28 P C 0.678 177.892 177.300 -0.144 0.000 1.168 28 P CA 0.369 63.250 63.100 -0.365 0.000 0.779 28 P CB 0.302 31.744 31.700 -0.430 0.000 0.844 29 K N 0.293 120.627 120.400 -0.110 0.000 2.520 29 K HA 0.508 4.828 4.320 0.001 0.000 0.205 29 K C 0.707 177.286 176.600 -0.035 0.000 1.035 29 K CA -0.189 56.066 56.287 -0.054 0.000 1.188 29 K CB -0.085 32.390 32.500 -0.041 0.000 0.894 29 K HN 0.186 nan 8.250 nan 0.000 0.497 30 A N 0.000 122.800 122.820 -0.033 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486