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 3bbx_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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.677 122.090 120.400 0.020 0.000 2.217 2 K HA 0.104 4.424 4.320 0.000 0.000 0.202 2 K C -0.332 176.280 176.600 0.020 0.000 1.051 2 K CA 1.139 57.438 56.287 0.019 0.000 0.952 2 K CB -0.003 32.505 32.500 0.013 0.000 0.736 2 K HN 0.579 nan 8.250 nan 0.000 0.453 3 V N 2.469 122.394 119.914 0.019 0.000 3.708 3 V HA -0.224 3.896 4.120 0.000 0.000 0.505 3 V C 1.068 177.170 176.094 0.013 0.000 0.682 3 V CA 1.205 63.515 62.300 0.017 0.000 2.034 3 V CB -0.940 30.898 31.823 0.025 0.000 2.447 3 V HN 0.643 nan 8.190 nan 0.000 0.509 4 R N 3.049 123.555 120.500 0.010 0.000 2.280 4 R HA 0.336 4.676 4.340 0.000 0.000 0.195 4 R C 1.271 177.575 176.300 0.007 0.000 0.935 4 R CA 0.873 56.977 56.100 0.007 0.000 1.033 4 R CB 0.370 30.673 30.300 0.006 0.000 0.964 4 R HN 1.116 nan 8.270 nan 0.000 0.489 5 A N 0.785 123.610 122.820 0.008 0.000 2.250 5 A HA 0.116 4.436 4.320 0.000 0.000 0.284 5 A C -0.099 177.489 177.584 0.007 0.000 1.269 5 A CA 0.402 52.444 52.037 0.008 0.000 0.834 5 A CB 0.042 19.048 19.000 0.009 0.000 1.146 5 A HN 0.366 nan 8.150 nan 0.000 0.509 6 S N -0.928 114.776 115.700 0.007 0.000 2.158 6 S HA 0.457 4.927 4.470 0.000 0.000 0.160 6 S C -0.065 174.539 174.600 0.006 0.000 1.693 6 S CA -0.583 57.620 58.200 0.005 0.000 1.251 6 S CB 0.350 63.552 63.200 0.004 0.000 1.153 6 S HN 0.543 nan 8.310 nan 0.000 0.439 7 V N 2.203 122.122 119.914 0.008 0.000 5.444 7 V HA 0.538 4.658 4.120 0.000 0.000 0.274 7 V C 0.389 176.487 176.094 0.006 0.000 1.471 7 V CA -0.566 61.740 62.300 0.010 0.000 0.701 7 V CB 0.498 32.330 31.823 0.016 0.000 1.362 7 V HN 0.583 nan 8.190 nan 0.000 0.406 8 K N -0.770 119.634 120.400 0.006 0.000 1.763 8 K HA 0.549 4.869 4.320 0.000 0.000 0.265 8 K C 0.651 177.247 176.600 -0.007 0.000 0.886 8 K CA -0.911 55.376 56.287 -0.000 0.000 0.737 8 K CB 0.540 33.040 32.500 0.001 0.000 2.312 8 K HN 0.085 nan 8.250 nan 0.000 0.831 9 K N 0.249 120.641 120.400 -0.013 0.000 1.991 9 K HA 0.214 4.534 4.320 0.000 0.000 0.208 9 K C -0.070 176.511 176.600 -0.031 0.000 1.038 9 K CA 0.302 56.573 56.287 -0.028 0.000 0.943 9 K CB -0.414 32.070 32.500 -0.027 0.000 0.736 9 K HN 0.390 nan 8.250 nan 0.000 0.440 10 L N -0.951 120.264 121.223 -0.013 0.000 0.588 10 L HA -0.342 3.998 4.340 0.000 0.000 0.356 10 L C 0.231 177.094 176.870 -0.012 0.000 0.994 10 L CA 1.098 55.940 54.840 0.004 0.000 1.223 10 L CB -0.808 41.270 42.059 0.033 0.000 0.021 10 L HN 0.700 nan 8.230 nan 0.000 0.092 11 C N 0.433 119.745 119.300 0.020 0.000 0.168 11 C HA -0.214 4.246 4.460 0.000 0.000 0.017 11 C C 1.446 176.434 174.990 -0.003 0.000 0.171 11 C CA 1.386 60.417 59.018 0.022 0.000 0.499 11 C CB -1.031 26.704 27.740 -0.007 0.000 3.212 11 C HN 1.162 nan 8.230 nan 0.000 1.118 12 R N 0.540 121.037 120.500 -0.004 0.000 2.191 12 R HA 0.308 4.647 4.340 0.000 0.000 0.187 12 R C 1.365 177.652 176.300 -0.021 0.000 1.078 12 R CA 1.307 57.402 56.100 -0.008 0.000 1.139 12 R CB -0.606 29.696 30.300 0.004 0.000 1.120 12 R HN 0.788 nan 8.270 nan 0.000 0.536 13 N N 0.571 119.259 118.700 -0.021 0.000 2.413 13 N HA 0.110 4.850 4.740 0.000 0.000 0.207 13 N C -0.775 174.702 175.510 -0.055 0.000 1.206 13 N CA -0.147 52.888 53.050 -0.026 0.000 0.832 13 N CB 0.088 38.570 38.487 -0.009 0.000 1.037 13 N HN 0.096 nan 8.380 nan 0.000 0.467 14 C N 1.063 120.315 119.300 -0.081 0.000 2.329 14 C HA 0.388 4.848 4.460 0.000 0.000 0.329 14 C C 0.459 175.405 174.990 -0.073 0.000 1.275 14 C CA -1.173 57.777 59.018 -0.115 0.000 1.726 14 C CB 0.600 28.222 27.740 -0.198 0.000 2.291 14 C HN 0.289 nan 8.230 nan 0.000 0.514 15 K N 1.600 121.963 120.400 -0.061 0.000 2.090 15 K HA 0.530 4.850 4.320 0.000 0.000 0.249 15 K C 0.554 177.130 176.600 -0.040 0.000 0.995 15 K CA -0.470 55.792 56.287 -0.041 0.000 0.914 15 K CB 0.544 33.026 32.500 -0.031 0.000 1.057 15 K HN 0.423 nan 8.250 nan 0.000 0.462 16 I N -0.115 120.438 120.570 -0.029 0.000 2.260 16 I HA -0.054 4.116 4.170 0.000 0.000 0.237 16 I C -0.221 175.884 176.117 -0.020 0.000 1.075 16 I CA 0.142 61.428 61.300 -0.024 0.000 1.376 16 I CB -0.250 37.739 38.000 -0.017 0.000 1.107 16 I HN 0.225 nan 8.210 nan 0.000 0.420 17 V N 1.080 120.985 119.914 -0.016 0.000 3.598 17 V HA -0.235 3.885 4.120 0.000 0.000 0.514 17 V C 0.092 176.180 176.094 -0.010 0.000 0.682 17 V CA 1.022 63.315 62.300 -0.013 0.000 2.068 17 V CB -0.820 30.994 31.823 -0.014 0.000 2.488 17 V HN 0.847 nan 8.190 nan 0.000 0.512 18 K N 2.397 122.792 120.400 -0.008 0.000 2.564 18 K HA 0.325 4.645 4.320 0.000 0.000 0.201 18 K C 1.110 177.707 176.600 -0.005 0.000 1.086 18 K CA 0.237 56.521 56.287 -0.006 0.000 1.062 18 K CB 0.403 32.899 32.500 -0.006 0.000 0.849 18 K HN 0.643 nan 8.250 nan 0.000 0.529 19 R N 1.245 121.742 120.500 -0.005 0.000 2.261 19 R HA -0.146 4.194 4.340 0.000 0.000 0.236 19 R C 0.126 176.424 176.300 -0.003 0.000 1.141 19 R CA 1.815 57.912 56.100 -0.004 0.000 1.001 19 R CB -0.495 29.803 30.300 -0.004 0.000 0.866 19 R HN 0.559 nan 8.270 nan 0.000 0.468 20 D N -3.036 117.362 120.400 -0.003 0.000 2.559 20 D HA 0.012 4.652 4.640 0.000 0.000 0.431 20 D C 0.888 177.187 176.300 -0.002 0.000 1.221 20 D CA 0.685 54.684 54.000 -0.002 0.000 1.007 20 D CB 0.111 40.910 40.800 -0.002 0.000 1.539 20 D HN 0.228 nan 8.370 nan 0.000 0.407 21 G N 0.985 109.783 108.800 -0.003 0.000 2.545 21 G HA2 -0.146 3.814 3.960 0.000 0.000 0.195 21 G HA3 -0.146 3.814 3.960 0.000 0.000 0.195 21 G C 0.446 175.344 174.900 -0.004 0.000 1.009 21 G CA 0.236 45.334 45.100 -0.003 0.000 0.703 21 G HN 1.026 nan 8.290 nan 0.000 0.479 22 V N 2.477 122.389 119.914 -0.004 0.000 2.969 22 V HA -0.018 4.102 4.120 0.000 0.000 0.276 22 V C 2.135 178.225 176.094 -0.007 0.000 0.993 22 V CA 0.908 63.205 62.300 -0.004 0.000 1.180 22 V CB -1.557 30.264 31.823 -0.005 0.000 0.804 22 V HN 0.913 nan 8.190 nan 0.000 0.445 23 I N 0.519 121.085 120.570 -0.006 0.000 2.236 23 I HA -0.205 3.965 4.170 0.000 0.000 0.249 23 I C 1.511 177.618 176.117 -0.016 0.000 1.102 23 I CA 1.337 62.631 61.300 -0.009 0.000 1.365 23 I CB -0.602 37.395 38.000 -0.006 0.000 1.051 23 I HN 0.879 nan 8.210 nan 0.000 0.420 24 R N 0.038 120.528 120.500 -0.016 0.000 3.372 24 R HA -0.196 4.144 4.340 0.000 0.000 0.643 24 R C -0.294 175.977 176.300 -0.048 0.000 0.324 24 R CA 1.305 57.389 56.100 -0.026 0.000 1.971 24 R CB -0.117 30.168 30.300 -0.025 0.000 0.913 24 R HN 0.213 nan 8.270 nan 0.000 0.626 25 V N 3.417 123.286 119.914 -0.075 0.000 3.663 25 V HA 0.143 4.263 4.120 0.000 0.000 0.353 25 V C 0.287 176.259 176.094 -0.203 0.000 1.551 25 V CA 0.076 62.281 62.300 -0.159 0.000 1.331 25 V CB -0.332 31.370 31.823 -0.200 0.000 1.059 25 V HN 0.588 nan 8.190 nan 0.000 0.502 26 I N 1.057 121.563 120.570 -0.106 0.000 2.996 26 I HA 0.184 4.354 4.170 0.000 0.000 0.310 26 I C 0.089 176.149 176.117 -0.095 0.000 1.225 26 I CA 0.471 61.725 61.300 -0.076 0.000 1.442 26 I CB -0.569 37.407 38.000 -0.041 0.000 1.334 26 I HN 0.396 nan 8.210 nan 0.000 0.550 27 C N 2.433 121.692 119.300 -0.069 0.000 2.931 27 C HA 0.418 4.878 4.460 0.000 0.000 0.370 27 C C 1.314 176.308 174.990 0.008 0.000 1.071 27 C CA -0.275 58.716 59.018 -0.044 0.000 1.266 27 C CB 0.851 28.542 27.740 -0.081 0.000 1.691 27 C HN 0.950 nan 8.230 nan 0.000 0.511 28 S N 2.203 117.908 115.700 0.008 0.000 2.440 28 S HA -0.123 4.347 4.470 0.000 0.000 0.240 28 S C 1.611 176.231 174.600 0.033 0.000 1.014 28 S CA 1.801 60.011 58.200 0.017 0.000 0.980 28 S CB -0.398 62.809 63.200 0.011 0.000 0.775 28 S HN 1.659 nan 8.310 nan 0.000 0.499 29 A N 2.626 125.476 122.820 0.051 0.000 1.904 29 A HA 0.067 4.387 4.320 0.000 0.000 0.207 29 A C 0.986 178.620 177.584 0.082 0.000 1.231 29 A CA 1.209 53.291 52.037 0.075 0.000 0.655 29 A CB -0.672 18.403 19.000 0.124 0.000 0.875 29 A HN 0.882 nan 8.150 nan 0.000 0.478 30 E N -0.707 119.582 120.200 0.147 0.000 2.272 30 E HA 0.429 4.779 4.350 0.000 0.000 0.269 30 E C -2.644 174.063 176.600 0.178 0.000 0.877 30 E CA -1.941 54.527 56.400 0.114 0.000 0.755 30 E CB 2.035 31.755 29.700 0.034 0.000 1.192 30 E HN 0.194 nan 8.360 nan 0.000 0.422 31 P HA -0.153 nan 4.420 nan 0.000 0.226 31 P C 1.020 178.391 177.300 0.119 0.000 1.153 31 P CA 0.612 63.767 63.100 0.092 0.000 0.777 31 P CB 0.344 32.072 31.700 0.048 0.000 0.794 32 K N 1.590 122.053 120.400 0.104 0.000 2.030 32 K HA -0.206 4.114 4.320 0.000 0.000 0.222 32 K C 1.216 177.893 176.600 0.128 0.000 1.056 32 K CA 1.641 57.961 56.287 0.055 0.000 0.957 32 K CB -1.275 31.189 32.500 -0.061 0.000 0.727 32 K HN 0.467 nan 8.250 nan 0.000 0.452 33 H N -1.883 117.187 119.070 -0.000 0.000 2.908 33 H HA 0.280 4.836 4.556 -0.000 0.000 0.269 33 H C 0.600 175.928 175.328 -0.000 0.000 1.303 33 H CA -0.634 55.414 56.048 -0.000 0.000 1.341 33 H CB 1.242 31.004 29.762 -0.000 0.000 1.519 33 H HN 0.153 nan 8.280 nan 0.000 0.505 34 K N 2.437 122.892 120.400 0.091 0.000 2.344 34 K HA 0.007 4.327 4.320 0.000 0.000 0.200 34 K C 0.076 176.682 176.600 0.009 0.000 1.132 34 K CA -0.021 56.278 56.287 0.020 0.000 0.935 34 K CB 0.655 33.171 32.500 0.027 0.000 1.089 34 K HN 0.715 nan 8.250 nan 0.000 0.496 35 Q N 1.365 121.182 119.800 0.028 0.000 2.448 35 Q HA -0.210 4.130 4.340 0.000 0.000 0.356 35 Q C -0.892 175.112 176.000 0.008 0.000 1.430 35 Q CA 0.580 56.395 55.803 0.020 0.000 1.011 35 Q CB -1.213 27.536 28.738 0.020 0.000 1.203 35 Q HN 0.254 nan 8.270 nan 0.000 0.351 36 R N 1.854 122.359 120.500 0.008 0.000 2.230 36 R HA 0.156 4.496 4.340 0.000 0.000 0.337 36 R C 0.113 176.416 176.300 0.005 0.000 1.063 36 R CA -0.364 55.738 56.100 0.004 0.000 0.935 36 R CB 0.549 30.852 30.300 0.003 0.000 1.121 36 R HN 0.296 nan 8.270 nan 0.000 0.486 37 Q N 2.449 122.251 119.800 0.003 0.000 3.004 37 Q HA 0.305 4.645 4.340 0.000 0.000 0.256 37 Q C -0.239 175.763 176.000 0.003 0.000 1.387 37 Q CA -0.239 55.566 55.803 0.004 0.000 0.962 37 Q CB 1.048 29.788 28.738 0.003 0.000 1.676 37 Q HN 0.670 nan 8.270 nan 0.000 0.568 38 G N 0.000 108.802 108.800 0.003 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 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000