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 2nlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYAcVSSGG 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.835 40.800 0.059 0.000 0.688 2 H N -0.577 118.441 119.070 -0.086 0.000 2.319 2 H HA -0.211 4.335 4.556 -0.017 0.000 0.297 2 H C 1.244 176.567 175.328 -0.007 0.000 1.097 2 H CA 2.176 58.150 56.048 -0.124 0.000 1.285 2 H CB -0.057 29.691 29.762 -0.024 0.000 1.368 2 H HN 0.492 nan 8.280 nan 0.000 0.495 3 Y N 0.869 121.126 120.300 -0.072 0.000 2.089 3 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 3 Y C 2.905 178.726 175.900 -0.132 0.000 1.139 3 Y CA 2.186 60.218 58.100 -0.114 0.000 1.123 3 Y CB -0.660 37.798 38.460 -0.003 0.000 0.980 3 Y HN 0.317 nan 8.280 nan 0.000 0.493 4 A N -0.713 122.213 122.820 0.177 0.000 1.917 4 A HA -0.318 3.998 4.320 -0.008 0.000 0.219 4 A C 2.460 180.006 177.584 -0.065 0.000 1.182 4 A CA 1.866 53.950 52.037 0.077 0.000 0.633 4 A CB -1.841 17.193 19.000 0.057 0.000 0.819 4 A HN 0.749 nan 8.150 nan 0.000 0.448 5 c N -1.122 117.406 118.600 -0.119 0.000 2.442 5 c HA -0.071 4.494 4.570 -0.008 0.000 0.279 5 c C 2.692 176.666 174.090 -0.193 0.000 1.237 5 c CA 1.436 57.673 56.329 -0.154 0.000 1.722 5 c CB -1.317 41.082 42.510 -0.185 0.000 2.056 5 c HN 0.431 nan 8.230 nan 0.000 0.469 6 V N 0.951 120.684 119.914 -0.301 0.000 2.515 6 V HA -0.135 3.980 4.120 -0.008 0.000 0.250 6 V C 2.604 178.543 176.094 -0.257 0.000 1.058 6 V CA 2.334 64.456 62.300 -0.297 0.000 1.064 6 V CB -0.760 30.811 31.823 -0.421 0.000 0.675 6 V HN 0.636 nan 8.190 nan 0.000 0.461 7 S N 0.745 116.265 115.700 -0.299 0.000 2.423 7 S HA -0.135 4.330 4.470 -0.008 0.000 0.231 7 S C 2.088 176.611 174.600 -0.127 0.000 1.014 7 S CA 1.477 59.533 58.200 -0.240 0.000 0.965 7 S CB -0.235 62.818 63.200 -0.245 0.000 0.785 7 S HN 0.815 nan 8.310 nan 0.000 0.495 8 S N 0.260 115.897 115.700 -0.105 0.000 2.558 8 S HA 0.356 4.821 4.470 -0.008 0.000 0.217 8 S C 1.406 175.967 174.600 -0.066 0.000 0.975 8 S CA 0.634 58.793 58.200 -0.068 0.000 0.912 8 S CB 0.076 63.244 63.200 -0.054 0.000 0.776 8 S HN 0.722 nan 8.310 nan 0.000 0.526 9 G N -0.030 108.719 108.800 -0.085 0.000 2.144 9 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.218 9 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.218 9 G C 0.350 175.212 174.900 -0.064 0.000 0.988 9 G CA -0.233 44.825 45.100 -0.070 0.000 0.659 9 G HN 1.026 nan 8.290 nan 0.000 0.522 10 G N -1.113 107.639 108.800 -0.079 0.000 2.540 10 G HA2 0.644 4.600 3.960 -0.008 0.000 0.301 10 G HA3 0.644 4.600 3.960 -0.008 0.000 0.301 10 G C -0.281 174.571 174.900 -0.080 0.000 1.272 10 G CA -0.420 44.638 45.100 -0.070 0.000 1.009 10 G HN 0.430 nan 8.290 nan 0.000 0.497 11 Q N -1.559 118.201 119.800 -0.067 0.000 2.365 11 Q HA 0.382 4.717 4.340 -0.008 0.000 0.269 11 Q C -1.319 174.629 176.000 -0.087 0.000 1.061 11 Q CA -0.660 55.109 55.803 -0.057 0.000 0.816 11 Q CB 2.655 31.381 28.738 -0.020 0.000 1.325 11 Q HN 0.465 nan 8.270 nan 0.000 0.446 12 c N 3.357 121.900 118.600 -0.095 0.000 2.303 12 c HA 0.551 5.117 4.570 -0.008 0.000 0.341 12 c C -0.273 173.736 174.090 -0.135 0.000 1.244 12 c CA -0.463 55.746 56.329 -0.199 0.000 1.765 12 c CB -1.213 41.063 42.510 -0.391 0.000 2.379 12 c HN 0.545 nan 8.230 nan 0.000 0.530 13 L N 3.093 124.209 121.223 -0.178 0.000 2.408 13 L HA 0.353 4.688 4.340 -0.008 0.000 0.268 13 L C -0.566 176.215 176.870 -0.149 0.000 0.986 13 L CA -0.530 54.251 54.840 -0.099 0.000 0.820 13 L CB 1.496 43.543 42.059 -0.021 0.000 1.303 13 L HN 0.620 nan 8.230 nan 0.000 0.411 14 Y N 0.483 120.831 120.300 0.079 0.000 2.596 14 Y HA 0.256 4.816 4.550 0.015 0.000 0.316 14 Y C 0.831 176.755 175.900 0.040 0.000 1.156 14 Y CA -0.085 58.054 58.100 0.065 0.000 1.300 14 Y CB 0.533 39.036 38.460 0.071 0.000 1.130 14 Y HN 0.508 nan 8.280 nan 0.000 0.518 15 S N -0.589 115.190 115.700 0.132 0.000 2.811 15 S HA 0.781 5.246 4.470 -0.008 0.000 0.311 15 S C -0.235 174.391 174.600 0.044 0.000 1.152 15 S CA -0.802 57.448 58.200 0.084 0.000 0.864 15 S CB 0.907 64.149 63.200 0.070 0.000 1.226 15 S HN 0.218 nan 8.310 nan 0.000 0.541 16 A N 0.355 123.191 122.820 0.027 0.000 2.448 16 A HA 0.346 4.662 4.320 -0.008 0.000 0.239 16 A C 0.194 177.778 177.584 0.000 0.000 1.080 16 A CA -0.152 51.890 52.037 0.009 0.000 0.779 16 A CB -0.489 18.512 19.000 0.001 0.000 1.026 16 A HN 0.834 nan 8.150 nan 0.000 0.499 17 c N 2.653 121.247 118.600 -0.010 0.000 2.648 17 c HA 0.342 4.907 4.570 -0.008 0.000 0.419 17 c C -1.626 172.452 174.090 -0.021 0.000 1.352 17 c CA -0.473 55.848 56.329 -0.014 0.000 1.816 17 c CB -0.698 41.801 42.510 -0.017 0.000 2.598 17 c HN 0.678 nan 8.230 nan 0.000 0.598 18 P HA 0.097 nan 4.420 nan 0.000 0.269 18 P C 0.272 177.533 177.300 -0.066 0.000 1.217 18 P CA -0.180 62.906 63.100 -0.024 0.000 0.783 18 P CB 0.379 32.087 31.700 0.013 0.000 0.898 19 I N 2.187 122.664 120.570 -0.155 0.000 2.932 19 I HA -0.152 4.013 4.170 -0.008 0.000 0.295 19 I C 0.428 176.335 176.117 -0.350 0.000 1.227 19 I CA 0.525 61.593 61.300 -0.386 0.000 1.429 19 I CB -0.327 37.309 38.000 -0.606 0.000 1.339 19 I HN 0.534 nan 8.210 nan 0.000 0.589 20 F N 1.400 121.347 119.950 -0.005 0.000 2.705 20 F HA -0.283 4.229 4.527 -0.025 0.000 0.413 20 F C 0.754 176.548 175.800 -0.010 0.000 0.588 20 F CA 0.760 58.755 58.000 -0.007 0.000 1.187 20 F CB -2.237 36.759 39.000 -0.007 0.000 1.737 20 F HN 0.661 nan 8.300 nan 0.000 0.285 21 T N -0.721 113.887 114.554 0.091 0.000 2.932 21 T HA 0.730 5.075 4.350 -0.008 0.000 0.289 21 T C -0.591 174.119 174.700 0.017 0.000 1.039 21 T CA -0.460 61.672 62.100 0.054 0.000 1.024 21 T CB 3.051 71.942 68.868 0.039 0.000 1.090 21 T HN 0.405 nan 8.240 nan 0.000 0.496 22 K N 1.739 122.145 120.400 0.009 0.000 2.443 22 K HA 0.629 4.944 4.320 -0.008 0.000 0.251 22 K C -0.756 175.837 176.600 -0.012 0.000 0.972 22 K CA -1.195 55.090 56.287 -0.003 0.000 0.833 22 K CB 2.117 34.617 32.500 0.000 0.000 1.317 22 K HN 0.683 nan 8.250 nan 0.000 0.441 23 I N 1.482 122.042 120.570 -0.016 0.000 2.683 23 I HA -0.108 4.057 4.170 -0.008 0.000 0.286 23 I C -0.367 175.737 176.117 -0.023 0.000 1.175 23 I CA 0.681 61.967 61.300 -0.023 0.000 1.429 23 I CB 0.379 38.366 38.000 -0.021 0.000 1.371 23 I HN 0.760 nan 8.210 nan 0.000 0.569 24 Q N 6.772 126.553 119.800 -0.031 0.000 3.394 24 Q HA 0.381 4.716 4.340 -0.008 0.000 0.285 24 Q C -0.229 175.748 176.000 -0.038 0.000 0.866 24 Q CA 0.204 55.989 55.803 -0.030 0.000 0.844 24 Q CB 0.501 29.220 28.738 -0.031 0.000 1.472 24 Q HN 1.043 nan 8.270 nan 0.000 0.401 25 G N 0.832 109.612 108.800 -0.034 0.000 2.584 25 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.229 25 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.229 25 G C -0.276 174.591 174.900 -0.055 0.000 1.320 25 G CA -0.237 44.841 45.100 -0.037 0.000 0.891 25 G HN 0.861 nan 8.290 nan 0.000 0.573 26 T N -3.378 111.138 114.554 -0.064 0.000 2.838 26 T HA 0.740 5.086 4.350 -0.008 0.000 0.292 26 T C -0.340 174.277 174.700 -0.138 0.000 1.113 26 T CA 0.050 62.096 62.100 -0.091 0.000 1.008 26 T CB 1.884 70.721 68.868 -0.052 0.000 1.259 26 T HN 1.757 nan 8.240 nan 0.000 0.520 27 c N -0.087 118.382 118.600 -0.218 0.000 3.080 27 c HA 0.721 5.286 4.570 -0.008 0.000 0.307 27 c C -1.129 172.837 174.090 -0.207 0.000 1.311 27 c CA -0.767 55.344 56.329 -0.364 0.000 1.533 27 c CB -0.091 41.910 42.510 -0.848 0.000 1.970 27 c HN 1.106 nan 8.230 nan 0.000 0.467 28 Y N 1.179 121.492 120.300 0.022 0.000 3.038 28 Y HA -0.207 4.340 4.550 -0.005 0.000 0.176 28 Y C 0.923 176.853 175.900 0.049 0.000 1.628 28 Y CA 0.010 58.128 58.100 0.029 0.000 1.020 28 Y CB -0.974 37.506 38.460 0.032 0.000 1.423 28 Y HN 0.891 nan 8.280 nan 0.000 0.418 29 R N -1.347 119.256 120.500 0.171 0.000 3.516 29 R HA -0.240 4.095 4.340 -0.008 0.000 0.271 29 R C 1.125 177.478 176.300 0.088 0.000 1.098 29 R CA 1.474 57.639 56.100 0.109 0.000 0.732 29 R CB -2.205 28.156 30.300 0.102 0.000 1.152 29 R HN 1.677 nan 8.270 nan 0.000 0.455 30 G N -0.568 108.271 108.800 0.065 0.000 2.175 30 G HA2 -0.398 3.557 3.960 -0.008 0.000 0.265 30 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.265 30 G C 0.995 175.929 174.900 0.058 0.000 0.979 30 G CA 0.855 45.979 45.100 0.039 0.000 0.663 30 G HN 0.365 nan 8.290 nan 0.000 0.533 31 K N -0.090 120.380 120.400 0.116 0.000 2.305 31 K HA 0.427 4.743 4.320 -0.008 0.000 0.199 31 K C 1.404 178.094 176.600 0.151 0.000 1.047 31 K CA 1.106 57.502 56.287 0.182 0.000 0.976 31 K CB 0.204 32.884 32.500 0.299 0.000 0.765 31 K HN 0.812 nan 8.250 nan 0.000 0.474 32 A N 1.375 124.170 122.820 -0.041 0.000 2.330 32 A HA 0.490 4.805 4.320 -0.008 0.000 0.329 32 A C -0.609 176.860 177.584 -0.191 0.000 1.135 32 A CA -0.620 51.239 52.037 -0.297 0.000 0.817 32 A CB 1.026 19.605 19.000 -0.700 0.000 1.269 32 A HN -0.002 nan 8.150 nan 0.000 0.469 33 K N 0.112 120.416 120.400 -0.160 0.000 2.174 33 K HA 0.369 4.685 4.320 -0.008 0.000 0.275 33 K C -0.632 175.881 176.600 -0.145 0.000 1.015 33 K CA -0.303 55.916 56.287 -0.113 0.000 0.933 33 K CB 1.438 33.900 32.500 -0.063 0.000 1.025 33 K HN 0.619 nan 8.250 nan 0.000 0.463 34 c N 4.146 122.673 118.600 -0.122 0.000 2.281 34 c HA 0.358 4.923 4.570 -0.008 0.000 0.336 34 c C -0.048 173.997 174.090 -0.076 0.000 1.217 34 c CA -0.592 55.666 56.329 -0.118 0.000 1.730 34 c CB -1.424 41.019 42.510 -0.113 0.000 2.338 34 c HN 0.745 nan 8.230 nan 0.000 0.521 35 c N 6.820 125.381 118.600 -0.066 0.000 2.303 35 c HA 0.704 5.270 4.570 -0.008 0.000 0.326 35 c C 0.147 174.219 174.090 -0.030 0.000 1.285 35 c CA -0.475 55.831 56.329 -0.038 0.000 1.675 35 c CB 0.142 42.637 42.510 -0.026 0.000 2.289 35 c HN 0.994 nan 8.230 nan 0.000 0.512 36 K N 0.000 120.389 120.400 -0.018 0.000 2.780 36 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 36 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 36 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543