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 2nlc_1_C DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSAGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.854 40.800 0.090 0.000 0.688 2 H N -0.649 118.417 119.070 -0.006 0.000 2.353 2 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 2 H C 1.260 176.605 175.328 0.028 0.000 1.090 2 H CA 1.923 57.956 56.048 -0.025 0.000 1.327 2 H CB -0.050 29.772 29.762 0.100 0.000 1.383 2 H HN 0.488 nan 8.280 nan 0.000 0.508 3 Y N 1.985 122.294 120.300 0.014 0.000 2.114 3 Y HA -0.230 4.319 4.550 -0.000 0.000 0.284 3 Y C 2.392 178.230 175.900 -0.104 0.000 1.143 3 Y CA 2.081 60.158 58.100 -0.038 0.000 1.135 3 Y CB -0.388 38.095 38.460 0.038 0.000 0.980 3 Y HN 0.203 nan 8.280 nan 0.000 0.499 4 N N -0.482 118.303 118.700 0.141 0.000 2.223 4 N HA -0.214 4.526 4.740 -0.000 0.000 0.185 4 N C 2.014 177.459 175.510 -0.108 0.000 1.016 4 N CA 1.326 54.401 53.050 0.043 0.000 0.863 4 N CB -0.985 37.553 38.487 0.086 0.000 0.983 4 N HN 0.482 nan 8.380 nan 0.000 0.429 5 c N 0.076 118.584 118.600 -0.154 0.000 2.508 5 c HA 0.054 4.624 4.570 -0.000 0.000 0.280 5 c C 2.663 176.613 174.090 -0.234 0.000 1.262 5 c CA 0.395 56.617 56.329 -0.179 0.000 1.706 5 c CB -0.860 41.531 42.510 -0.199 0.000 2.078 5 c HN 0.199 nan 8.230 nan 0.000 0.480 6 V N 2.132 121.827 119.914 -0.366 0.000 2.515 6 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 6 V C 2.726 178.641 176.094 -0.297 0.000 1.058 6 V CA 2.227 64.316 62.300 -0.352 0.000 1.064 6 V CB -0.857 30.660 31.823 -0.510 0.000 0.675 6 V HN 0.822 nan 8.190 nan 0.000 0.461 7 S N 1.266 116.739 115.700 -0.378 0.000 2.423 7 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 7 S C 1.869 176.351 174.600 -0.196 0.000 1.014 7 S CA 1.105 59.103 58.200 -0.337 0.000 0.965 7 S CB -0.359 62.528 63.200 -0.523 0.000 0.785 7 S HN 0.561 nan 8.310 nan 0.000 0.495 8 A N 0.681 123.402 122.820 -0.164 0.000 2.251 8 A HA 0.568 4.888 4.320 -0.000 0.000 0.209 8 A C 1.729 179.259 177.584 -0.089 0.000 1.187 8 A CA 0.494 52.469 52.037 -0.104 0.000 0.823 8 A CB -1.110 17.840 19.000 -0.083 0.000 0.846 8 A HN 1.527 nan 8.150 nan 0.000 0.486 9 G N -1.633 107.104 108.800 -0.105 0.000 2.136 9 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.242 9 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.242 9 G C 0.692 175.549 174.900 -0.071 0.000 0.989 9 G CA 0.334 45.386 45.100 -0.080 0.000 0.682 9 G HN 1.338 nan 8.290 nan 0.000 0.522 10 G N -1.042 107.703 108.800 -0.092 0.000 2.572 10 G HA2 0.546 4.506 3.960 -0.000 0.000 0.261 10 G HA3 0.546 4.506 3.960 -0.000 0.000 0.261 10 G C -0.049 174.799 174.900 -0.087 0.000 1.197 10 G CA -0.225 44.825 45.100 -0.082 0.000 0.870 10 G HN 0.468 nan 8.290 nan 0.000 0.548 11 Q N -1.243 118.516 119.800 -0.068 0.000 2.306 11 Q HA 0.350 4.689 4.340 -0.000 0.000 0.265 11 Q C -1.049 174.890 176.000 -0.102 0.000 1.022 11 Q CA -0.629 55.141 55.803 -0.055 0.000 0.853 11 Q CB 2.387 31.117 28.738 -0.014 0.000 1.327 11 Q HN 0.473 nan 8.270 nan 0.000 0.449 12 c N 3.661 122.183 118.600 -0.129 0.000 2.281 12 c HA 0.496 5.065 4.570 -0.000 0.000 0.336 12 c C -0.186 173.793 174.090 -0.184 0.000 1.217 12 c CA -0.518 55.635 56.329 -0.294 0.000 1.730 12 c CB -1.237 40.894 42.510 -0.633 0.000 2.338 12 c HN 0.543 nan 8.230 nan 0.000 0.521 13 L N 2.965 124.080 121.223 -0.179 0.000 2.362 13 L HA 0.379 4.718 4.340 -0.000 0.000 0.271 13 L C -0.073 176.733 176.870 -0.107 0.000 1.002 13 L CA -0.600 54.206 54.840 -0.056 0.000 0.818 13 L CB 1.538 43.599 42.059 0.003 0.000 1.298 13 L HN 0.608 nan 8.230 nan 0.000 0.420 14 Y N -0.314 120.025 120.300 0.064 0.000 2.544 14 Y HA -0.022 4.529 4.550 0.000 0.000 0.286 14 Y C 1.745 177.666 175.900 0.034 0.000 1.141 14 Y CA -0.052 58.083 58.100 0.059 0.000 1.299 14 Y CB 0.256 38.761 38.460 0.074 0.000 1.030 14 Y HN 0.635 nan 8.280 nan 0.000 0.543 15 S N 0.442 116.238 115.700 0.159 0.000 2.681 15 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 15 S C 0.453 175.082 174.600 0.048 0.000 1.209 15 S CA -0.733 57.522 58.200 0.092 0.000 0.988 15 S CB 1.085 64.329 63.200 0.074 0.000 1.006 15 S HN 0.237 nan 8.310 nan 0.000 0.558 16 A N -0.108 122.731 122.820 0.031 0.000 2.507 16 A HA 0.329 4.649 4.320 -0.000 0.000 0.235 16 A C 0.558 178.144 177.584 0.004 0.000 1.070 16 A CA -0.494 51.550 52.037 0.010 0.000 0.768 16 A CB -0.827 18.175 19.000 0.004 0.000 1.011 16 A HN 0.945 nan 8.150 nan 0.000 0.502 17 c N 3.627 122.223 118.600 -0.008 0.000 2.653 17 c HA 0.392 4.962 4.570 -0.000 0.000 0.421 17 c C -1.094 172.988 174.090 -0.014 0.000 1.334 17 c CA -0.476 55.848 56.329 -0.010 0.000 1.885 17 c CB -0.561 41.941 42.510 -0.014 0.000 2.645 17 c HN 0.769 nan 8.230 nan 0.000 0.601 18 P HA 0.228 nan 4.420 nan 0.000 0.277 18 P C -0.277 176.986 177.300 -0.061 0.000 1.271 18 P CA -0.364 62.724 63.100 -0.021 0.000 0.795 18 P CB 0.390 32.098 31.700 0.013 0.000 1.101 19 I N 0.328 120.807 120.570 -0.152 0.000 2.880 19 I HA -0.134 4.036 4.170 -0.000 0.000 0.296 19 I C 1.332 177.259 176.117 -0.316 0.000 1.220 19 I CA 0.859 61.926 61.300 -0.388 0.000 1.435 19 I CB -1.503 36.105 38.000 -0.653 0.000 1.339 19 I HN 0.610 nan 8.210 nan 0.000 0.583 20 F N 0.527 120.473 119.950 -0.006 0.000 2.544 20 F HA -0.251 4.276 4.527 -0.001 0.000 0.389 20 F C 0.746 176.539 175.800 -0.011 0.000 0.588 20 F CA 0.762 58.757 58.000 -0.008 0.000 1.461 20 F CB -1.656 37.340 39.000 -0.007 0.000 1.995 20 F HN 0.651 nan 8.300 nan 0.000 0.282 21 T N -1.107 113.507 114.554 0.099 0.000 2.906 21 T HA 0.783 5.132 4.350 -0.000 0.000 0.295 21 T C -0.736 173.974 174.700 0.016 0.000 1.075 21 T CA -0.365 61.769 62.100 0.057 0.000 1.005 21 T CB 3.468 72.364 68.868 0.046 0.000 1.136 21 T HN 0.417 nan 8.240 nan 0.000 0.498 22 K N 0.933 121.337 120.400 0.007 0.000 2.533 22 K HA 0.665 4.985 4.320 -0.000 0.000 0.272 22 K C -1.042 175.550 176.600 -0.014 0.000 0.985 22 K CA -1.233 55.050 56.287 -0.006 0.000 0.876 22 K CB 1.963 34.461 32.500 -0.004 0.000 1.452 22 K HN 0.673 nan 8.250 nan 0.000 0.439 23 I N 1.006 121.564 120.570 -0.019 0.000 2.648 23 I HA -0.070 4.099 4.170 -0.000 0.000 0.284 23 I C -0.042 176.059 176.117 -0.027 0.000 1.153 23 I CA 0.423 61.707 61.300 -0.027 0.000 1.426 23 I CB 0.540 38.525 38.000 -0.026 0.000 1.381 23 I HN 0.733 nan 8.210 nan 0.000 0.571 24 Q N 5.199 124.978 119.800 -0.035 0.000 2.093 24 Q HA 0.381 4.721 4.340 -0.000 0.000 0.217 24 Q C -0.059 175.920 176.000 -0.035 0.000 0.785 24 Q CA 0.004 55.788 55.803 -0.032 0.000 1.038 24 Q CB 1.334 30.052 28.738 -0.032 0.000 1.190 24 Q HN 0.991 nan 8.270 nan 0.000 0.468 25 G N 0.155 108.929 108.800 -0.042 0.000 2.350 25 G HA2 0.088 4.048 3.960 -0.000 0.000 0.282 25 G HA3 0.088 4.048 3.960 -0.000 0.000 0.282 25 G C -0.860 174.001 174.900 -0.064 0.000 1.314 25 G CA -0.255 44.819 45.100 -0.044 0.000 0.915 25 G HN 0.063 nan 8.290 nan 0.000 0.499 26 T N -3.037 111.476 114.554 -0.069 0.000 2.888 26 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 26 T C -0.278 174.338 174.700 -0.140 0.000 1.063 26 T CA -0.139 61.901 62.100 -0.099 0.000 1.010 26 T CB 1.668 70.498 68.868 -0.064 0.000 1.214 26 T HN 1.532 nan 8.240 nan 0.000 0.533 27 c N -0.194 118.268 118.600 -0.229 0.000 3.154 27 c HA 0.703 5.272 4.570 -0.000 0.000 0.312 27 c C -0.952 173.035 174.090 -0.171 0.000 1.349 27 c CA -0.865 55.279 56.329 -0.309 0.000 1.518 27 c CB -0.170 41.881 42.510 -0.765 0.000 1.934 27 c HN 1.113 nan 8.230 nan 0.000 0.462 28 Y N 0.729 121.023 120.300 -0.011 0.000 3.128 28 Y HA -0.210 4.340 4.550 -0.000 0.000 0.187 28 Y C 0.863 176.764 175.900 0.003 0.000 1.597 28 Y CA -0.016 58.074 58.100 -0.018 0.000 1.183 28 Y CB -0.994 37.425 38.460 -0.069 0.000 1.454 28 Y HN 0.909 nan 8.280 nan 0.000 0.460 29 R N -1.545 119.047 120.500 0.153 0.000 3.422 29 R HA -0.238 4.101 4.340 -0.000 0.000 0.267 29 R C 1.100 177.444 176.300 0.072 0.000 1.074 29 R CA 1.524 57.681 56.100 0.094 0.000 0.718 29 R CB -2.186 28.166 30.300 0.088 0.000 1.157 29 R HN 1.619 nan 8.270 nan 0.000 0.440 30 G N -0.821 108.007 108.800 0.046 0.000 2.184 30 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 30 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 30 G C 0.974 175.887 174.900 0.022 0.000 0.975 30 G CA 0.722 45.833 45.100 0.019 0.000 0.642 30 G HN 0.346 nan 8.290 nan 0.000 0.536 31 K N 0.083 120.516 120.400 0.054 0.000 2.305 31 K HA 0.475 4.795 4.320 -0.000 0.000 0.199 31 K C 1.381 177.959 176.600 -0.036 0.000 1.047 31 K CA 1.156 57.502 56.287 0.098 0.000 0.976 31 K CB 0.189 32.845 32.500 0.260 0.000 0.765 31 K HN 0.865 nan 8.250 nan 0.000 0.474 32 A N 1.109 123.799 122.820 -0.217 0.000 2.350 32 A HA 0.557 4.877 4.320 -0.000 0.000 0.318 32 A C -0.685 176.745 177.584 -0.256 0.000 1.132 32 A CA -0.619 51.169 52.037 -0.415 0.000 0.811 32 A CB 1.249 19.783 19.000 -0.775 0.000 1.313 32 A HN -0.014 nan 8.150 nan 0.000 0.454 33 K N -0.298 119.974 120.400 -0.214 0.000 2.110 33 K HA 0.443 4.762 4.320 -0.000 0.000 0.263 33 K C -0.853 175.643 176.600 -0.172 0.000 0.975 33 K CA -0.370 55.831 56.287 -0.144 0.000 0.895 33 K CB 1.673 34.123 32.500 -0.083 0.000 1.060 33 K HN 0.629 nan 8.250 nan 0.000 0.448 34 c N 3.434 121.952 118.600 -0.137 0.000 2.265 34 c HA 0.439 5.009 4.570 -0.000 0.000 0.332 34 c C -0.234 173.806 174.090 -0.085 0.000 1.248 34 c CA -0.503 55.748 56.329 -0.130 0.000 1.727 34 c CB -1.306 41.133 42.510 -0.120 0.000 2.348 34 c HN 0.743 nan 8.230 nan 0.000 0.519 35 c N 6.601 125.157 118.600 -0.073 0.000 2.345 35 c HA 0.753 5.323 4.570 -0.000 0.000 0.323 35 c C 0.019 174.091 174.090 -0.031 0.000 1.276 35 c CA -0.490 55.815 56.329 -0.041 0.000 1.543 35 c CB 0.285 42.780 42.510 -0.026 0.000 2.211 35 c HN 1.009 nan 8.230 nan 0.000 0.493 36 K N 0.000 120.389 120.400 -0.019 0.000 2.780 36 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 36 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 36 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543