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 1lph_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTKPT 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 0.000 175.812 175.800 0.019 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 2.688 122.621 119.914 0.033 0.000 2.628 2 V HA 0.418 4.503 4.120 -0.059 0.000 0.306 2 V C -0.681 175.514 176.094 0.169 0.000 1.045 2 V CA -0.901 61.338 62.300 -0.102 0.000 0.905 2 V CB 1.770 33.581 31.823 -0.020 0.000 0.997 2 V HN 0.821 nan 8.190 nan 0.000 0.436 3 N N 3.235 121.953 118.700 0.031 0.000 2.401 3 N HA 0.137 4.841 4.740 -0.059 0.000 0.255 3 N C 0.941 176.582 175.510 0.217 0.000 1.110 3 N CA 0.132 53.354 53.050 0.288 0.000 0.949 3 N CB 1.391 40.005 38.487 0.212 0.000 1.110 3 N HN 0.673 nan 8.380 nan 0.000 0.490 4 Q N 1.556 121.511 119.800 0.258 0.000 2.170 4 Q HA -0.220 4.084 4.340 -0.059 0.000 0.203 4 Q C 0.912 177.036 176.000 0.207 0.000 0.976 4 Q CA 1.368 57.293 55.803 0.204 0.000 0.858 4 Q CB -0.098 28.753 28.738 0.188 0.000 0.907 4 Q HN 0.695 nan 8.270 nan 0.000 0.433 5 H N 0.906 120.058 119.070 0.136 0.000 2.276 5 H HA -0.050 4.478 4.556 -0.047 0.000 0.301 5 H C 1.903 177.285 175.328 0.089 0.000 1.073 5 H CA 1.572 57.683 56.048 0.106 0.000 1.311 5 H CB -0.265 29.553 29.762 0.094 0.000 1.379 5 H HN 0.086 nan 8.280 nan 0.000 0.494 6 L N -0.773 120.396 121.223 -0.090 0.000 2.093 6 L HA -0.171 4.133 4.340 -0.059 0.000 0.208 6 L C 3.022 179.942 176.870 0.083 0.000 1.085 6 L CA 1.077 55.877 54.840 -0.067 0.000 0.755 6 L CB -0.689 41.405 42.059 0.058 0.000 0.904 6 L HN 0.473 nan 8.230 nan 0.000 0.435 7 C N 0.762 120.126 119.300 0.108 0.000 2.413 7 C HA -0.133 4.292 4.460 -0.059 0.000 0.276 7 C C 2.948 178.026 174.990 0.146 0.000 1.236 7 C CA 1.066 60.171 59.018 0.145 0.000 1.735 7 C CB -1.291 26.508 27.740 0.099 0.000 2.031 7 C HN 0.645 nan 8.230 nan 0.000 0.474 8 G N 0.013 108.863 108.800 0.085 0.000 2.469 8 G HA2 -0.288 3.636 3.960 -0.059 0.000 0.219 8 G HA3 -0.288 3.636 3.960 -0.059 0.000 0.219 8 G C 1.905 176.732 174.900 -0.121 0.000 1.150 8 G CA 1.629 46.764 45.100 0.058 0.000 0.763 8 G HN 0.816 nan 8.290 nan 0.000 0.561 9 S N -0.644 114.938 115.700 -0.197 0.000 2.447 9 S HA -0.068 4.366 4.470 -0.059 0.000 0.233 9 S C 1.990 176.397 174.600 -0.321 0.000 1.006 9 S CA 1.186 59.209 58.200 -0.295 0.000 0.957 9 S CB -0.524 62.467 63.200 -0.348 0.000 0.773 9 S HN 0.534 nan 8.310 nan 0.000 0.507 10 H N 0.980 119.999 119.070 -0.085 0.000 2.343 10 H HA 0.184 4.722 4.556 -0.029 0.000 0.303 10 H C 2.210 177.514 175.328 -0.041 0.000 1.068 10 H CA 1.361 57.378 56.048 -0.051 0.000 1.359 10 H CB -0.470 29.272 29.762 -0.034 0.000 1.402 10 H HN 0.325 nan 8.280 nan 0.000 0.515 11 L N 0.345 121.622 121.223 0.090 0.000 1.971 11 L HA -0.202 4.102 4.340 -0.059 0.000 0.215 11 L C 2.662 179.527 176.870 -0.008 0.000 1.072 11 L CA 1.110 55.995 54.840 0.075 0.000 0.758 11 L CB -0.419 41.736 42.059 0.160 0.000 0.889 11 L HN 0.056 nan 8.230 nan 0.000 0.433 12 V N -0.016 119.835 119.914 -0.106 0.000 2.317 12 V HA -0.369 3.716 4.120 -0.059 0.000 0.251 12 V C 2.397 178.453 176.094 -0.063 0.000 1.065 12 V CA 2.145 64.362 62.300 -0.137 0.000 1.049 12 V CB -0.488 31.176 31.823 -0.265 0.000 0.651 12 V HN 0.505 nan 8.190 nan 0.000 0.450 13 E N -0.506 119.664 120.200 -0.050 0.000 2.072 13 E HA -0.146 4.168 4.350 -0.059 0.000 0.191 13 E C 2.298 178.919 176.600 0.036 0.000 0.985 13 E CA 1.209 57.615 56.400 0.010 0.000 0.801 13 E CB -0.252 29.433 29.700 -0.026 0.000 0.750 13 E HN 0.632 nan 8.360 nan 0.000 0.452 14 A N 0.885 123.697 122.820 -0.014 0.000 1.872 14 A HA -0.121 4.163 4.320 -0.059 0.000 0.214 14 A C 2.072 179.581 177.584 -0.126 0.000 1.187 14 A CA 0.793 52.809 52.037 -0.035 0.000 0.614 14 A CB -0.432 18.559 19.000 -0.015 0.000 0.826 14 A HN 0.091 nan 8.150 nan 0.000 0.442 15 L N -1.390 119.696 121.223 -0.228 0.000 2.079 15 L HA -0.190 4.115 4.340 -0.059 0.000 0.210 15 L C 2.395 178.921 176.870 -0.574 0.000 1.081 15 L CA 1.954 56.480 54.840 -0.523 0.000 0.752 15 L CB -1.199 40.344 42.059 -0.860 0.000 0.896 15 L HN 0.632 nan 8.230 nan 0.000 0.433 16 Y N -1.076 118.977 120.300 -0.411 0.000 2.181 16 Y HA -0.250 4.266 4.550 -0.057 0.000 0.288 16 Y C 2.251 178.115 175.900 -0.061 0.000 1.146 16 Y CA 1.455 59.487 58.100 -0.113 0.000 1.164 16 Y CB -0.105 38.358 38.460 0.006 0.000 0.982 16 Y HN 0.063 nan 8.280 nan 0.000 0.515 17 L N -0.925 120.126 121.223 -0.287 0.000 2.044 17 L HA -0.108 4.196 4.340 -0.059 0.000 0.205 17 L C 2.557 179.286 176.870 -0.235 0.000 1.075 17 L CA 1.197 55.862 54.840 -0.293 0.000 0.747 17 L CB -1.375 40.627 42.059 -0.095 0.000 0.903 17 L HN 0.160 nan 8.230 nan 0.000 0.435 18 V N -0.939 118.869 119.914 -0.176 0.000 2.220 18 V HA -0.361 3.723 4.120 -0.059 0.000 0.246 18 V C 2.404 178.425 176.094 -0.122 0.000 1.049 18 V CA 1.842 64.065 62.300 -0.128 0.000 1.003 18 V CB -0.451 31.307 31.823 -0.108 0.000 0.634 18 V HN 0.493 nan 8.190 nan 0.000 0.444 19 C N -0.651 118.562 119.300 -0.144 0.000 7.308 19 C HA 0.329 4.754 4.460 -0.059 0.000 0.282 19 C C 2.576 177.528 174.990 -0.063 0.000 1.251 19 C CA 0.654 59.642 59.018 -0.051 0.000 1.960 19 C CB -1.412 26.331 27.740 0.005 0.000 1.904 19 C HN 0.889 nan 8.230 nan 0.000 0.355 20 G N 0.478 109.263 108.800 -0.025 0.000 3.781 20 G HA2 -0.430 3.495 3.960 -0.059 0.000 0.224 20 G HA3 -0.430 3.495 3.960 -0.059 0.000 0.224 20 G C 1.102 176.008 174.900 0.010 0.000 1.335 20 G CA 1.814 46.869 45.100 -0.074 0.000 1.052 20 G HN 0.834 nan 8.290 nan 0.000 0.598 21 E N 0.434 120.625 120.200 -0.015 0.000 2.435 21 E HA 0.250 4.564 4.350 -0.059 0.000 0.195 21 E C 2.179 178.800 176.600 0.035 0.000 1.029 21 E CA 1.312 57.718 56.400 0.009 0.000 0.865 21 E CB -0.210 29.485 29.700 -0.007 0.000 0.833 21 E HN 0.861 nan 8.360 nan 0.000 0.510 22 R N -0.266 120.268 120.500 0.057 0.000 2.369 22 R HA 0.507 4.812 4.340 -0.059 0.000 0.210 22 R C 1.357 177.724 176.300 0.111 0.000 0.881 22 R CA 0.259 56.403 56.100 0.074 0.000 1.031 22 R CB 0.991 31.333 30.300 0.070 0.000 1.184 22 R HN 0.402 nan 8.270 nan 0.000 0.581 23 G N 1.510 110.404 108.800 0.157 0.000 2.728 23 G HA2 -0.122 3.802 3.960 -0.059 0.000 0.294 23 G HA3 -0.122 3.802 3.960 -0.059 0.000 0.294 23 G C -0.552 174.564 174.900 0.360 0.000 1.342 23 G CA -0.301 44.917 45.100 0.197 0.000 0.866 23 G HN 0.363 nan 8.290 nan 0.000 0.534 24 F N -3.451 116.524 119.950 0.041 0.000 2.842 24 F HA 0.753 5.242 4.527 -0.063 0.000 0.319 24 F C -1.720 174.076 175.800 -0.007 0.000 1.159 24 F CA -2.121 55.955 58.000 0.126 0.000 0.902 24 F CB 0.606 39.675 39.000 0.116 0.000 1.311 24 F HN 0.695 nan 8.300 nan 0.000 0.453 25 F N 1.987 122.015 119.950 0.129 0.000 2.482 25 F HA 0.466 4.959 4.527 -0.056 0.000 0.331 25 F C -1.084 174.852 175.800 0.227 0.000 1.115 25 F CA -0.941 57.095 58.000 0.060 0.000 0.955 25 F CB 1.742 40.766 39.000 0.041 0.000 1.136 25 F HN 0.594 nan 8.300 nan 0.000 0.452 26 Y N 3.525 123.954 120.300 0.214 0.000 2.504 26 Y HA 0.631 5.155 4.550 -0.044 0.000 0.339 26 Y C 0.163 176.176 175.900 0.188 0.000 0.974 26 Y CA -0.345 57.904 58.100 0.247 0.000 1.232 26 Y CB 0.278 38.888 38.460 0.250 0.000 1.108 26 Y HN 0.818 nan 8.280 nan 0.000 0.509 27 T N 3.705 118.160 114.554 -0.166 0.000 2.926 27 T HA 0.746 5.060 4.350 -0.059 0.000 0.289 27 T C -0.759 173.847 174.700 -0.158 0.000 1.054 27 T CA -0.890 61.165 62.100 -0.074 0.000 1.015 27 T CB 1.580 70.448 68.868 -0.000 0.000 1.167 27 T HN 0.502 nan 8.240 nan 0.000 0.526 28 K N 0.016 120.387 120.400 -0.048 0.000 2.430 28 K HA 0.590 4.874 4.320 -0.059 0.000 0.268 28 K C -2.631 173.963 176.600 -0.010 0.000 1.043 28 K CA -1.875 54.394 56.287 -0.030 0.000 0.899 28 K CB 1.522 34.033 32.500 0.019 0.000 1.472 28 K HN 0.348 nan 8.250 nan 0.000 0.451 29 P HA -0.009 nan 4.420 nan 0.000 0.253 29 P C -0.574 176.728 177.300 0.003 0.000 1.159 29 P CA 1.624 64.724 63.100 -0.000 0.000 0.779 29 P CB -0.597 31.106 31.700 0.005 0.000 0.745 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.315 4.350 -0.059 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658