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 2qbg_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.543 121.954 120.400 0.019 0.000 2.414 2 K HA 0.383 4.703 4.320 0.000 0.000 0.272 2 K C 0.819 177.426 176.600 0.012 0.000 0.993 2 K CA 0.217 56.513 56.287 0.014 0.000 0.964 2 K CB 1.169 33.677 32.500 0.015 0.000 0.925 2 K HN 0.699 nan 8.250 nan 0.000 0.487 3 V N 0.991 120.910 119.914 0.008 0.000 2.436 3 V HA 0.155 4.275 4.120 0.000 0.000 0.240 3 V C 0.600 176.696 176.094 0.004 0.000 1.040 3 V CA 0.150 62.454 62.300 0.006 0.000 1.052 3 V CB -0.844 30.982 31.823 0.005 0.000 0.707 3 V HN 1.034 nan 8.190 nan 0.000 0.469 4 R N -0.088 120.414 120.500 0.003 0.000 3.619 4 R HA -0.208 4.132 4.340 0.000 0.000 0.573 4 R C 0.720 177.020 176.300 0.000 0.000 0.241 4 R CA 0.781 56.881 56.100 0.001 0.000 1.771 4 R CB -1.546 28.754 30.300 -0.001 0.000 0.954 4 R HN 0.796 nan 8.270 nan 0.000 0.588 5 A N -0.289 122.530 122.820 -0.001 0.000 2.456 5 A HA 0.282 4.602 4.320 0.000 0.000 0.237 5 A C 0.061 177.644 177.584 -0.002 0.000 1.217 5 A CA 0.338 52.374 52.037 -0.001 0.000 0.962 5 A CB 0.757 19.756 19.000 -0.001 0.000 1.079 5 A HN 0.335 nan 8.150 nan 0.000 0.536 6 S N 0.051 115.749 115.700 -0.004 0.000 2.204 6 S HA 0.223 4.693 4.470 0.000 0.000 0.178 6 S C 1.025 175.621 174.600 -0.007 0.000 1.493 6 S CA 0.232 58.428 58.200 -0.006 0.000 1.266 6 S CB 0.521 63.717 63.200 -0.007 0.000 1.232 6 S HN 0.541 nan 8.310 nan 0.000 0.406 7 V N 2.272 122.183 119.914 -0.005 0.000 2.248 7 V HA -0.241 3.879 4.120 0.000 0.000 0.254 7 V C 0.753 176.840 176.094 -0.012 0.000 1.050 7 V CA 2.783 65.080 62.300 -0.004 0.000 1.063 7 V CB -0.619 31.204 31.823 -0.000 0.000 0.688 7 V HN 0.921 nan 8.190 nan 0.000 0.474 8 K N -1.280 119.113 120.400 -0.012 0.000 7.163 8 K HA -0.207 4.113 4.320 0.000 0.000 0.574 8 K C -0.168 176.414 176.600 -0.030 0.000 2.584 8 K CA 0.922 57.197 56.287 -0.020 0.000 2.032 8 K CB -0.160 32.325 32.500 -0.025 0.000 2.177 8 K HN 0.902 nan 8.250 nan 0.000 0.203 9 K N 3.022 123.402 120.400 -0.034 0.000 2.202 9 K HA 0.325 4.645 4.320 0.000 0.000 0.238 9 K C 0.973 177.507 176.600 -0.110 0.000 1.070 9 K CA 0.252 56.511 56.287 -0.048 0.000 0.859 9 K CB 0.135 32.618 32.500 -0.029 0.000 1.140 9 K HN 0.540 nan 8.250 nan 0.000 0.515 10 L N -2.320 118.795 121.223 -0.180 0.000 2.567 10 L HA 0.236 4.576 4.340 0.000 0.000 0.228 10 L C 0.267 176.977 176.870 -0.266 0.000 1.046 10 L CA -0.056 54.572 54.840 -0.354 0.000 1.013 10 L CB 0.830 42.373 42.059 -0.861 0.000 1.944 10 L HN 0.889 nan 8.230 nan 0.000 0.510 11 C N -1.129 118.089 119.300 -0.137 0.000 3.161 11 C HA 0.435 4.895 4.460 0.000 0.000 0.330 11 C C 1.787 176.811 174.990 0.057 0.000 1.396 11 C CA -0.590 58.451 59.018 0.038 0.000 1.536 11 C CB 1.710 29.602 27.740 0.254 0.000 1.978 11 C HN 0.571 nan 8.230 nan 0.000 0.454 12 R N 1.266 121.798 120.500 0.054 0.000 2.127 12 R HA -0.084 4.256 4.340 0.000 0.000 0.238 12 R C 1.199 177.527 176.300 0.047 0.000 1.134 12 R CA 2.305 58.428 56.100 0.039 0.000 0.975 12 R CB -0.877 29.441 30.300 0.029 0.000 0.865 12 R HN 0.822 nan 8.270 nan 0.000 0.447 13 N N 0.039 118.780 118.700 0.068 0.000 2.571 13 N HA 0.001 4.741 4.740 0.000 0.000 0.189 13 N C -0.446 175.107 175.510 0.071 0.000 1.154 13 N CA 0.075 53.159 53.050 0.057 0.000 0.907 13 N CB 0.049 38.561 38.487 0.042 0.000 0.977 13 N HN 0.200 nan 8.380 nan 0.000 0.449 14 C N 1.319 120.672 119.300 0.088 0.000 2.482 14 C HA 0.144 4.604 4.460 0.000 0.000 0.378 14 C C 1.733 176.746 174.990 0.040 0.000 1.284 14 C CA -0.494 58.571 59.018 0.077 0.000 1.826 14 C CB 0.748 28.525 27.740 0.062 0.000 2.473 14 C HN 0.365 nan 8.230 nan 0.000 0.562 15 K N 2.435 122.855 120.400 0.034 0.000 2.121 15 K HA 0.306 4.626 4.320 0.000 0.000 0.203 15 K C 0.054 176.663 176.600 0.016 0.000 1.041 15 K CA 0.705 57.004 56.287 0.021 0.000 0.969 15 K CB -0.151 32.360 32.500 0.018 0.000 0.799 15 K HN 0.589 nan 8.250 nan 0.000 0.456 16 I N 0.145 120.726 120.570 0.017 0.000 7.253 16 I HA -0.185 3.985 4.170 0.000 0.000 0.126 16 I C -1.313 174.810 176.117 0.010 0.000 1.837 16 I CA 0.315 61.622 61.300 0.012 0.000 2.037 16 I CB -1.113 36.892 38.000 0.008 0.000 3.621 16 I HN -0.079 nan 8.210 nan 0.000 0.169 17 V N 6.044 125.964 119.914 0.009 0.000 3.046 17 V HA 0.617 4.737 4.120 0.000 0.000 0.316 17 V C 0.331 176.428 176.094 0.006 0.000 1.104 17 V CA -0.995 61.310 62.300 0.007 0.000 1.006 17 V CB 2.423 34.251 31.823 0.008 0.000 1.058 17 V HN 0.592 nan 8.190 nan 0.000 0.440 18 K N 2.336 122.739 120.400 0.005 0.000 2.762 18 K HA 0.429 4.749 4.320 0.000 0.000 0.180 18 K C -0.341 176.261 176.600 0.003 0.000 1.067 18 K CA -0.487 55.802 56.287 0.004 0.000 0.973 18 K CB 0.437 32.939 32.500 0.003 0.000 1.290 18 K HN 0.617 nan 8.250 nan 0.000 0.604 19 R N 1.766 122.268 120.500 0.004 0.000 2.441 19 R HA 0.068 4.408 4.340 0.000 0.000 0.284 19 R C 0.418 176.719 176.300 0.003 0.000 1.070 19 R CA -0.274 55.828 56.100 0.003 0.000 1.047 19 R CB 0.594 30.896 30.300 0.004 0.000 1.016 19 R HN 0.613 nan 8.270 nan 0.000 0.477 20 D N 0.954 121.355 120.400 0.002 0.000 4.520 20 D HA -0.232 4.408 4.640 0.000 0.000 0.212 20 D C 0.747 177.048 176.300 0.002 0.000 0.773 20 D CA 2.549 56.550 54.000 0.002 0.000 1.822 20 D CB -0.929 39.872 40.800 0.002 0.000 1.073 20 D HN 0.794 nan 8.370 nan 0.000 0.411 21 G N -0.705 108.096 108.800 0.002 0.000 4.490 21 G HA2 0.382 4.342 3.960 0.000 0.000 0.233 21 G HA3 0.382 4.342 3.960 0.000 0.000 0.233 21 G C -0.541 174.360 174.900 0.002 0.000 1.027 21 G CA 0.505 45.606 45.100 0.002 0.000 0.829 21 G HN 0.404 nan 8.290 nan 0.000 0.343 22 V N 2.541 122.456 119.914 0.003 0.000 2.347 22 V HA 0.398 4.518 4.120 0.000 0.000 0.280 22 V C 0.242 176.338 176.094 0.004 0.000 1.021 22 V CA -0.637 61.664 62.300 0.003 0.000 0.847 22 V CB 1.531 33.356 31.823 0.003 0.000 0.990 22 V HN 0.252 nan 8.190 nan 0.000 0.444 23 I N 6.450 127.021 120.570 0.003 0.000 2.389 23 I HA 0.213 4.383 4.170 0.000 0.000 0.295 23 I C 0.801 176.921 176.117 0.005 0.000 1.117 23 I CA 0.264 61.566 61.300 0.004 0.000 1.317 23 I CB 0.028 38.030 38.000 0.002 0.000 1.431 23 I HN 0.620 nan 8.210 nan 0.000 0.521 24 R N 4.246 124.750 120.500 0.007 0.000 2.730 24 R HA 0.794 5.134 4.340 0.000 0.000 0.228 24 R C -0.983 175.325 176.300 0.013 0.000 1.312 24 R CA -0.798 55.308 56.100 0.010 0.000 1.093 24 R CB 1.383 31.689 30.300 0.010 0.000 1.583 24 R HN 0.271 nan 8.270 nan 0.000 0.535 25 V N 1.617 121.542 119.914 0.019 0.000 2.808 25 V HA 0.459 4.579 4.120 0.000 0.000 0.308 25 V C -1.358 174.758 176.094 0.037 0.000 1.099 25 V CA -0.682 61.635 62.300 0.027 0.000 0.920 25 V CB 2.181 34.021 31.823 0.028 0.000 1.014 25 V HN 0.449 nan 8.190 nan 0.000 0.425 26 I N 3.815 124.409 120.570 0.040 0.000 2.499 26 I HA 0.409 4.579 4.170 0.000 0.000 0.288 26 I C -0.440 175.708 176.117 0.052 0.000 1.048 26 I CA -0.435 60.888 61.300 0.038 0.000 1.062 26 I CB 1.459 39.472 38.000 0.022 0.000 1.238 26 I HN 0.680 nan 8.210 nan 0.000 0.426 27 C N 5.432 124.761 119.300 0.048 0.000 2.316 27 C HA 0.402 4.862 4.460 0.000 0.000 0.324 27 C C 1.626 176.598 174.990 -0.031 0.000 1.226 27 C CA -0.268 58.772 59.018 0.036 0.000 1.450 27 C CB 0.110 27.878 27.740 0.047 0.000 2.123 27 C HN 0.923 nan 8.230 nan 0.000 0.454 28 S N 3.687 119.378 115.700 -0.016 0.000 2.469 28 S HA -0.061 4.409 4.470 0.000 0.000 0.238 28 S C 1.568 176.137 174.600 -0.052 0.000 0.998 28 S CA 1.136 59.320 58.200 -0.026 0.000 0.957 28 S CB -0.081 63.113 63.200 -0.011 0.000 0.764 28 S HN 1.000 nan 8.310 nan 0.000 0.514 29 A N 1.896 124.667 122.820 -0.083 0.000 1.974 29 A HA 0.242 4.562 4.320 0.000 0.000 0.219 29 A C 0.960 178.434 177.584 -0.185 0.000 1.479 29 A CA 0.238 52.208 52.037 -0.113 0.000 0.615 29 A CB -0.111 18.830 19.000 -0.098 0.000 1.130 29 A HN 0.262 nan 8.150 nan 0.000 0.497 30 E N 0.117 120.088 120.200 -0.381 0.000 2.146 30 E HA 0.319 4.669 4.350 0.000 0.000 0.282 30 E C -2.051 174.340 176.600 -0.348 0.000 0.989 30 E CA -2.040 54.116 56.400 -0.407 0.000 0.799 30 E CB 1.289 30.656 29.700 -0.554 0.000 1.088 30 E HN 0.095 nan 8.360 nan 0.000 0.397 31 P HA -0.074 nan 4.420 nan 0.000 0.222 31 P C 0.622 177.905 177.300 -0.028 0.000 1.147 31 P CA 1.046 64.102 63.100 -0.074 0.000 0.790 31 P CB 0.335 32.008 31.700 -0.045 0.000 0.780 32 K N -1.445 118.940 120.400 -0.024 0.000 2.442 32 K HA -0.131 4.189 4.320 0.000 0.000 0.198 32 K C 1.651 178.357 176.600 0.177 0.000 1.044 32 K CA 0.863 57.189 56.287 0.065 0.000 0.948 32 K CB -0.511 32.036 32.500 0.078 0.000 0.762 32 K HN 0.499 nan 8.250 nan 0.000 0.472 33 H N 0.621 119.691 119.070 -0.000 0.000 2.448 33 H HA 0.007 4.563 4.556 -0.000 0.000 0.292 33 H C 0.627 175.955 175.328 -0.000 0.000 1.035 33 H CA -0.127 55.921 56.048 -0.000 0.000 1.349 33 H CB 0.245 30.007 29.762 -0.000 0.000 1.425 33 H HN -0.011 nan 8.280 nan 0.000 0.539 34 K N 2.548 123.023 120.400 0.125 0.000 2.321 34 K HA -0.115 4.205 4.320 0.000 0.000 0.266 34 K C -0.521 176.108 176.600 0.049 0.000 1.215 34 K CA 0.295 56.621 56.287 0.065 0.000 1.225 34 K CB 0.237 32.759 32.500 0.035 0.000 0.827 34 K HN 0.304 nan 8.250 nan 0.000 0.478 35 Q N 2.429 122.252 119.800 0.040 0.000 2.699 35 Q HA 0.552 4.892 4.340 0.000 0.000 0.240 35 Q C 0.033 176.043 176.000 0.017 0.000 1.033 35 Q CA -0.815 55.002 55.803 0.024 0.000 0.938 35 Q CB 1.869 30.617 28.738 0.016 0.000 1.312 35 Q HN 0.618 nan 8.270 nan 0.000 0.507 36 R N -0.733 119.774 120.500 0.011 0.000 2.982 36 R HA 0.150 4.490 4.340 0.000 0.000 0.096 36 R C -1.083 175.221 176.300 0.006 0.000 0.536 36 R CA -0.535 55.570 56.100 0.009 0.000 0.329 36 R CB 0.378 30.683 30.300 0.008 0.000 0.440 36 R HN 0.606 nan 8.270 nan 0.000 0.319 37 Q N 1.044 120.847 119.800 0.005 0.000 3.383 37 Q HA 0.006 4.346 4.340 0.000 0.000 0.396 37 Q C -0.842 175.159 176.000 0.002 0.000 1.054 37 Q CA 1.493 57.298 55.803 0.003 0.000 1.234 37 Q CB -0.293 28.447 28.738 0.003 0.000 1.085 37 Q HN 0.643 nan 8.270 nan 0.000 0.473 38 G N 0.000 108.801 108.800 0.001 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000