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 2qam_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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.002 122.414 120.400 0.020 0.000 2.090 2 K HA 0.689 5.009 4.320 0.000 0.000 0.250 2 K C 0.288 176.896 176.600 0.012 0.000 1.004 2 K CA -0.172 56.124 56.287 0.016 0.000 0.919 2 K CB 1.423 33.934 32.500 0.018 0.000 1.045 2 K HN 0.519 nan 8.250 nan 0.000 0.471 3 V N -1.006 118.913 119.914 0.008 0.000 3.050 3 V HA 0.397 4.517 4.120 0.000 0.000 0.223 3 V C -0.063 176.033 176.094 0.004 0.000 1.162 3 V CA -0.219 62.084 62.300 0.006 0.000 1.247 3 V CB -1.063 30.763 31.823 0.005 0.000 1.125 3 V HN 0.959 nan 8.190 nan 0.000 0.508 4 R N -0.063 120.439 120.500 0.003 0.000 3.511 4 R HA -0.169 4.171 4.340 0.000 0.000 0.611 4 R C 0.664 176.964 176.300 0.000 0.000 0.244 4 R CA 0.567 56.667 56.100 0.001 0.000 1.881 4 R CB -1.302 28.997 30.300 -0.001 0.000 0.917 4 R HN 0.911 nan 8.270 nan 0.000 0.604 5 A N 0.407 123.227 122.820 -0.001 0.000 2.303 5 A HA 0.220 4.540 4.320 0.000 0.000 0.217 5 A C 0.216 177.799 177.584 -0.002 0.000 1.205 5 A CA 0.555 52.591 52.037 -0.001 0.000 0.875 5 A CB 0.555 19.554 19.000 -0.001 0.000 0.910 5 A HN 0.369 nan 8.150 nan 0.000 0.501 6 S N -0.226 115.471 115.700 -0.004 0.000 2.112 6 S HA 0.233 4.703 4.470 0.000 0.000 0.151 6 S C 0.867 175.462 174.600 -0.007 0.000 1.723 6 S CA -0.019 58.178 58.200 -0.006 0.000 1.263 6 S CB 0.789 63.985 63.200 -0.007 0.000 1.194 6 S HN 0.366 nan 8.310 nan 0.000 0.419 7 V N 2.665 122.576 119.914 -0.005 0.000 2.217 7 V HA -0.112 4.008 4.120 0.000 0.000 0.248 7 V C 0.800 176.886 176.094 -0.012 0.000 1.050 7 V CA 2.524 64.821 62.300 -0.005 0.000 1.007 7 V CB -0.552 31.271 31.823 -0.001 0.000 0.639 7 V HN 0.945 nan 8.190 nan 0.000 0.452 8 K N -0.968 119.425 120.400 -0.012 0.000 7.163 8 K HA -0.213 4.107 4.320 0.000 0.000 0.574 8 K C -0.036 176.547 176.600 -0.028 0.000 2.584 8 K CA 0.848 57.124 56.287 -0.019 0.000 2.032 8 K CB -0.112 32.374 32.500 -0.023 0.000 2.177 8 K HN 0.815 nan 8.250 nan 0.000 0.203 9 K N 2.846 123.229 120.400 -0.029 0.000 2.400 9 K HA 0.377 4.697 4.320 0.000 0.000 0.253 9 K C 1.041 177.588 176.600 -0.089 0.000 1.076 9 K CA 0.391 56.654 56.287 -0.040 0.000 0.887 9 K CB -0.025 32.460 32.500 -0.025 0.000 1.168 9 K HN 0.566 nan 8.250 nan 0.000 0.505 10 L N -2.393 118.755 121.223 -0.125 0.000 3.057 10 L HA 0.199 4.539 4.340 0.000 0.000 0.167 10 L C 0.134 176.906 176.870 -0.162 0.000 1.379 10 L CA -0.027 54.672 54.840 -0.234 0.000 0.945 10 L CB 0.443 42.152 42.059 -0.584 0.000 1.828 10 L HN 0.908 nan 8.230 nan 0.000 0.540 11 C N -0.236 118.981 119.300 -0.139 0.000 2.517 11 C HA 0.327 4.787 4.460 0.000 0.000 0.357 11 C C 1.825 176.837 174.990 0.038 0.000 1.485 11 C CA -0.325 58.705 59.018 0.019 0.000 2.148 11 C CB 0.617 28.477 27.740 0.199 0.000 2.019 11 C HN 0.701 nan 8.230 nan 0.000 0.576 12 R N 0.814 121.340 120.500 0.044 0.000 2.339 12 R HA 0.052 4.392 4.340 0.000 0.000 0.199 12 R C 0.771 177.095 176.300 0.041 0.000 1.018 12 R CA 1.252 57.371 56.100 0.032 0.000 1.036 12 R CB -0.791 29.524 30.300 0.024 0.000 0.899 12 R HN 0.733 nan 8.270 nan 0.000 0.473 13 N N 0.215 118.956 118.700 0.068 0.000 2.230 13 N HA 0.086 4.826 4.740 0.000 0.000 0.202 13 N C -0.659 174.897 175.510 0.076 0.000 1.119 13 N CA -0.170 52.918 53.050 0.063 0.000 0.851 13 N CB 0.626 39.148 38.487 0.057 0.000 0.990 13 N HN 0.165 nan 8.380 nan 0.000 0.497 14 C N 1.267 120.614 119.300 0.078 0.000 2.325 14 C HA 0.224 4.684 4.460 0.000 0.000 0.347 14 C C 1.774 176.785 174.990 0.035 0.000 1.263 14 C CA -0.501 58.557 59.018 0.067 0.000 1.806 14 C CB 1.182 28.949 27.740 0.044 0.000 2.405 14 C HN 0.352 nan 8.230 nan 0.000 0.537 15 K N 2.354 122.772 120.400 0.031 0.000 2.141 15 K HA 0.307 4.627 4.320 0.000 0.000 0.202 15 K C 0.424 177.033 176.600 0.014 0.000 1.045 15 K CA 0.741 57.040 56.287 0.020 0.000 0.971 15 K CB -0.131 32.379 32.500 0.018 0.000 0.795 15 K HN 0.725 nan 8.250 nan 0.000 0.459 16 I N 0.773 121.353 120.570 0.016 0.000 6.164 16 I HA -0.190 3.980 4.170 0.000 0.000 0.126 16 I C -1.054 175.069 176.117 0.009 0.000 1.822 16 I CA -0.296 61.010 61.300 0.011 0.000 2.037 16 I CB -1.442 36.562 38.000 0.006 0.000 3.447 16 I HN -0.171 nan 8.210 nan 0.000 0.169 17 V N 3.647 123.567 119.914 0.010 0.000 2.732 17 V HA 0.239 4.359 4.120 0.000 0.000 0.297 17 V C 0.730 176.828 176.094 0.007 0.000 1.060 17 V CA -0.154 62.151 62.300 0.008 0.000 1.038 17 V CB 1.764 33.592 31.823 0.009 0.000 1.003 17 V HN 0.428 nan 8.190 nan 0.000 0.481 18 K N 4.744 125.147 120.400 0.005 0.000 2.473 18 K HA 0.446 4.766 4.320 0.000 0.000 0.246 18 K C -0.437 176.165 176.600 0.004 0.000 1.011 18 K CA -0.515 55.774 56.287 0.004 0.000 0.984 18 K CB 0.435 32.937 32.500 0.003 0.000 1.250 18 K HN 0.663 nan 8.250 nan 0.000 0.454 19 R N 3.272 123.774 120.500 0.004 0.000 2.532 19 R HA 0.225 4.565 4.340 0.000 0.000 0.295 19 R C 0.043 176.345 176.300 0.003 0.000 0.968 19 R CA -0.805 55.297 56.100 0.003 0.000 0.916 19 R CB 1.055 31.358 30.300 0.004 0.000 1.124 19 R HN 0.752 nan 8.270 nan 0.000 0.463 20 D N 1.001 121.403 120.400 0.003 0.000 4.543 20 D HA -0.249 4.391 4.640 0.000 0.000 0.195 20 D C 0.929 177.230 176.300 0.002 0.000 0.625 20 D CA 2.540 56.541 54.000 0.002 0.000 1.383 20 D CB -0.921 39.880 40.800 0.002 0.000 0.867 20 D HN 0.792 nan 8.370 nan 0.000 0.458 21 G N -0.450 108.351 108.800 0.002 0.000 3.155 21 G HA2 0.352 4.312 3.960 0.000 0.000 0.193 21 G HA3 0.352 4.312 3.960 0.000 0.000 0.193 21 G C 0.211 175.113 174.900 0.002 0.000 1.215 21 G CA 0.627 45.728 45.100 0.002 0.000 0.917 21 G HN 0.603 nan 8.290 nan 0.000 0.756 22 V N 1.026 120.942 119.914 0.003 0.000 2.427 22 V HA 0.442 4.562 4.120 0.000 0.000 0.268 22 V C 0.637 176.733 176.094 0.004 0.000 1.046 22 V CA -0.673 61.629 62.300 0.003 0.000 0.970 22 V CB 0.584 32.409 31.823 0.004 0.000 1.001 22 V HN 0.208 nan 8.190 nan 0.000 0.476 23 I N 5.233 125.805 120.570 0.003 0.000 2.553 23 I HA 0.157 4.327 4.170 0.000 0.000 0.295 23 I C 1.192 177.312 176.117 0.005 0.000 1.128 23 I CA 0.131 61.434 61.300 0.004 0.000 2.128 23 I CB -0.781 37.220 38.000 0.002 0.000 1.543 23 I HN 0.700 nan 8.210 nan 0.000 0.970 24 R N 2.159 122.663 120.500 0.007 0.000 2.822 24 R HA 0.465 4.805 4.340 0.000 0.000 0.277 24 R C -0.388 175.919 176.300 0.012 0.000 1.102 24 R CA -0.323 55.782 56.100 0.009 0.000 1.207 24 R CB 0.670 30.976 30.300 0.010 0.000 1.139 24 R HN 0.173 nan 8.270 nan 0.000 0.557 25 V N 2.012 121.936 119.914 0.017 0.000 2.686 25 V HA 0.404 4.524 4.120 0.000 0.000 0.306 25 V C -0.983 175.131 176.094 0.035 0.000 1.065 25 V CA -0.691 61.623 62.300 0.024 0.000 0.894 25 V CB 1.924 33.761 31.823 0.023 0.000 1.004 25 V HN 0.464 nan 8.190 nan 0.000 0.424 26 I N 4.024 124.616 120.570 0.036 0.000 2.569 26 I HA 0.514 4.684 4.170 0.000 0.000 0.296 26 I C -0.357 175.791 176.117 0.052 0.000 1.028 26 I CA -0.598 60.724 61.300 0.037 0.000 1.082 26 I CB 1.545 39.559 38.000 0.022 0.000 1.264 26 I HN 0.695 nan 8.210 nan 0.000 0.429 27 C N 4.635 123.965 119.300 0.049 0.000 2.381 27 C HA 0.425 4.885 4.460 0.000 0.000 0.328 27 C C 1.333 176.315 174.990 -0.012 0.000 1.190 27 C CA -0.347 58.701 59.018 0.050 0.000 1.369 27 C CB 0.459 28.265 27.740 0.110 0.000 2.029 27 C HN 0.918 nan 8.230 nan 0.000 0.448 28 S N 3.568 119.266 115.700 -0.004 0.000 2.660 28 S HA 0.150 4.620 4.470 0.000 0.000 0.228 28 S C 1.102 175.679 174.600 -0.039 0.000 0.966 28 S CA 0.642 58.831 58.200 -0.018 0.000 0.940 28 S CB 0.039 63.236 63.200 -0.005 0.000 0.773 28 S HN 1.075 nan 8.310 nan 0.000 0.535 29 A N 1.325 124.102 122.820 -0.070 0.000 2.050 29 A HA 0.411 4.731 4.320 0.000 0.000 0.214 29 A C 0.678 178.151 177.584 -0.186 0.000 1.577 29 A CA 0.084 52.060 52.037 -0.102 0.000 0.752 29 A CB 0.304 19.260 19.000 -0.074 0.000 1.220 29 A HN 0.320 nan 8.150 nan 0.000 0.543 30 E N -0.348 119.614 120.200 -0.396 0.000 2.187 30 E HA 0.383 4.733 4.350 0.000 0.000 0.268 30 E C -2.223 174.157 176.600 -0.367 0.000 0.896 30 E CA -1.980 54.148 56.400 -0.453 0.000 0.766 30 E CB 1.768 31.058 29.700 -0.683 0.000 1.142 30 E HN 0.028 nan 8.360 nan 0.000 0.408 31 P HA -0.057 nan 4.420 nan 0.000 0.221 31 P C 0.645 177.930 177.300 -0.026 0.000 1.150 31 P CA 1.057 64.112 63.100 -0.075 0.000 0.800 31 P CB 0.352 32.024 31.700 -0.046 0.000 0.787 32 K N -1.281 119.105 120.400 -0.024 0.000 2.519 32 K HA -0.138 4.182 4.320 0.000 0.000 0.196 32 K C 1.489 178.210 176.600 0.202 0.000 1.041 32 K CA 0.890 57.222 56.287 0.075 0.000 0.954 32 K CB -0.581 31.972 32.500 0.088 0.000 0.774 32 K HN 0.514 nan 8.250 nan 0.000 0.480 33 H N 0.356 119.426 119.070 -0.000 0.000 2.562 33 H HA 0.085 4.641 4.556 -0.000 0.000 0.267 33 H C 0.102 175.430 175.328 -0.000 0.000 0.959 33 H CA -0.236 55.812 56.048 -0.000 0.000 1.204 33 H CB 0.341 30.103 29.762 -0.000 0.000 1.430 33 H HN -0.041 nan 8.280 nan 0.000 0.545 34 K N 2.878 123.349 120.400 0.118 0.000 2.062 34 K HA -0.029 4.291 4.320 0.000 0.000 0.251 34 K C -0.084 176.544 176.600 0.046 0.000 1.113 34 K CA 0.217 56.542 56.287 0.063 0.000 1.096 34 K CB 0.179 32.699 32.500 0.034 0.000 1.099 34 K HN 0.354 nan 8.250 nan 0.000 0.350 35 Q N 1.002 120.826 119.800 0.041 0.000 2.364 35 Q HA 0.541 4.881 4.340 0.000 0.000 0.204 35 Q C 0.202 176.213 176.000 0.018 0.000 1.002 35 Q CA -0.757 55.060 55.803 0.024 0.000 1.012 35 Q CB 1.580 30.328 28.738 0.016 0.000 1.188 35 Q HN 0.391 nan 8.270 nan 0.000 0.522 36 R N -0.874 119.633 120.500 0.011 0.000 4.160 36 R HA 0.067 4.407 4.340 0.000 0.000 0.235 36 R C -1.079 175.224 176.300 0.006 0.000 0.948 36 R CA -0.482 55.624 56.100 0.009 0.000 0.737 36 R CB 0.384 30.689 30.300 0.009 0.000 1.765 36 R HN 0.689 nan 8.270 nan 0.000 0.375 37 Q N 0.642 120.445 119.800 0.005 0.000 2.349 37 Q HA -0.169 4.171 4.340 0.000 0.000 0.340 37 Q C -0.322 175.679 176.000 0.002 0.000 1.268 37 Q CA 0.796 56.601 55.803 0.003 0.000 1.017 37 Q CB -1.367 27.373 28.738 0.003 0.000 1.258 37 Q HN 0.611 nan 8.270 nan 0.000 0.438 38 G N 0.000 108.801 108.800 0.002 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 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000