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 1w7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 c N 1.688 120.295 118.600 0.011 0.000 2.527 2 c HA 0.680 5.250 4.570 -0.000 0.000 0.396 2 c C -1.637 172.461 174.090 0.013 0.000 1.289 2 c CA -1.304 55.034 56.329 0.014 0.000 2.047 2 c CB -0.062 42.460 42.510 0.020 0.000 2.568 2 c HN 0.521 nan 8.230 nan 0.000 0.573 3 P HA 0.091 nan 4.420 nan 0.000 0.266 3 P C -0.082 177.227 177.300 0.015 0.000 1.186 3 P CA 0.457 63.565 63.100 0.013 0.000 0.767 3 P CB 0.281 31.990 31.700 0.016 0.000 0.820 4 R N 1.652 122.157 120.500 0.008 0.000 2.426 4 R HA 0.251 4.590 4.340 -0.000 0.000 0.263 4 R C 0.337 176.639 176.300 0.002 0.000 0.961 4 R CA -0.308 55.793 56.100 0.002 0.000 1.086 4 R CB -0.280 30.016 30.300 -0.008 0.000 1.186 4 R HN 0.467 nan 8.270 nan 0.000 0.537 5 I N 2.031 122.610 120.570 0.015 0.000 2.648 5 I HA -0.041 4.128 4.170 -0.000 0.000 0.284 5 I C 0.617 176.763 176.117 0.048 0.000 1.153 5 I CA 0.059 61.374 61.300 0.025 0.000 1.426 5 I CB 0.598 38.616 38.000 0.029 0.000 1.381 5 I HN -0.048 nan 8.210 nan 0.000 0.571 6 L N 7.835 129.090 121.223 0.053 0.000 2.369 6 L HA 0.365 4.705 4.340 -0.000 0.000 0.279 6 L C -0.226 176.772 176.870 0.212 0.000 1.108 6 L CA 0.150 55.066 54.840 0.127 0.000 0.852 6 L CB 0.028 42.120 42.059 0.054 0.000 1.169 6 L HN 0.499 nan 8.230 nan 0.000 0.452 7 I N 4.185 124.924 120.570 0.282 0.000 2.478 7 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 7 I C 0.028 176.194 176.117 0.082 0.000 1.042 7 I CA -0.688 60.708 61.300 0.160 0.000 1.067 7 I CB 2.001 40.052 38.000 0.085 0.000 1.233 7 I HN 0.557 nan 8.210 nan 0.000 0.431 8 R N 4.058 124.485 120.500 -0.121 0.000 2.594 8 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 8 R C -0.577 175.605 176.300 -0.198 0.000 1.074 8 R CA -0.175 55.692 56.100 -0.389 0.000 1.105 8 R CB 0.971 31.013 30.300 -0.429 0.000 1.008 8 R HN 0.831 nan 8.270 nan 0.000 0.472 9 c N -0.655 117.820 118.600 -0.208 0.000 3.239 9 c HA 0.460 5.030 4.570 -0.000 0.000 0.317 9 c C 0.457 174.486 174.090 -0.103 0.000 1.310 9 c CA -1.009 55.254 56.329 -0.109 0.000 1.371 9 c CB 2.115 44.589 42.510 -0.059 0.000 1.714 9 c HN 0.881 nan 8.230 nan 0.000 0.473 10 K N 0.073 120.433 120.400 -0.066 0.000 2.387 10 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 10 K C 0.465 177.045 176.600 -0.033 0.000 1.127 10 K CA 0.509 56.765 56.287 -0.051 0.000 0.950 10 K CB 0.435 32.909 32.500 -0.044 0.000 1.017 10 K HN 0.883 nan 8.250 nan 0.000 0.519 11 Q N -0.389 119.395 119.800 -0.026 0.000 2.495 11 Q HA 0.261 4.601 4.340 -0.000 0.000 0.287 11 Q C -0.734 175.260 176.000 -0.011 0.000 1.078 11 Q CA -0.737 55.057 55.803 -0.016 0.000 0.793 11 Q CB 1.246 29.977 28.738 -0.012 0.000 1.459 11 Q HN -0.241 nan 8.270 nan 0.000 0.422 12 D N 1.049 121.446 120.400 -0.005 0.000 2.158 12 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 12 D C 1.837 178.137 176.300 -0.000 0.000 0.995 12 D CA 2.259 56.259 54.000 0.000 0.000 0.846 12 D CB -0.139 40.662 40.800 0.002 0.000 0.941 12 D HN 0.670 nan 8.370 nan 0.000 0.456 13 S N 0.360 116.058 115.700 -0.003 0.000 2.507 13 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 13 S C 1.242 175.840 174.600 -0.003 0.000 0.988 13 S CA 0.653 58.852 58.200 -0.002 0.000 0.944 13 S CB -0.048 63.150 63.200 -0.003 0.000 0.762 13 S HN 0.042 nan 8.310 nan 0.000 0.526 14 D N 1.011 121.407 120.400 -0.007 0.000 2.310 14 D HA 0.083 4.723 4.640 -0.000 0.000 0.212 14 D C 0.623 176.922 176.300 -0.003 0.000 0.965 14 D CA 0.321 54.315 54.000 -0.009 0.000 0.879 14 D CB -0.378 40.410 40.800 -0.019 0.000 0.921 14 D HN 0.432 nan 8.370 nan 0.000 0.510 15 c N 0.179 118.781 118.600 0.003 0.000 2.345 15 c HA 0.467 5.037 4.570 -0.000 0.000 0.370 15 c C 1.012 175.109 174.090 0.011 0.000 1.209 15 c CA -1.075 55.261 56.329 0.011 0.000 2.133 15 c CB 0.921 43.441 42.510 0.017 0.000 2.293 15 c HN 0.117 nan 8.230 nan 0.000 0.544 16 L N 1.548 122.780 121.223 0.016 0.000 2.475 16 L HA 0.387 4.727 4.340 -0.000 0.000 0.250 16 L C 0.950 177.827 176.870 0.012 0.000 1.224 16 L CA -0.290 54.558 54.840 0.013 0.000 0.821 16 L CB -0.017 42.051 42.059 0.015 0.000 1.141 16 L HN 0.825 nan 8.230 nan 0.000 0.494 17 A N 0.398 123.223 122.820 0.009 0.000 2.546 17 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 17 A C 1.080 178.670 177.584 0.009 0.000 1.063 17 A CA 0.597 52.639 52.037 0.008 0.000 0.757 17 A CB -0.473 18.531 19.000 0.007 0.000 0.991 17 A HN 1.082 nan 8.150 nan 0.000 0.503 18 G N 0.618 109.424 108.800 0.009 0.000 2.175 18 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.244 18 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.244 18 G C 0.219 175.126 174.900 0.012 0.000 0.982 18 G CA 0.139 45.244 45.100 0.009 0.000 0.641 18 G HN 1.206 nan 8.290 nan 0.000 0.527 19 c N 0.356 118.964 118.600 0.014 0.000 2.454 19 c HA 0.901 5.471 4.570 -0.000 0.000 0.336 19 c C 0.819 174.919 174.090 0.017 0.000 1.189 19 c CA -0.258 56.083 56.329 0.019 0.000 1.877 19 c CB 1.363 43.887 42.510 0.024 0.000 2.348 19 c HN 1.067 nan 8.230 nan 0.000 0.508 20 V N -0.476 119.450 119.914 0.020 0.000 3.158 20 V HA 0.687 4.807 4.120 -0.000 0.000 0.315 20 V C -0.294 175.814 176.094 0.025 0.000 1.148 20 V CA -0.796 61.515 62.300 0.018 0.000 1.042 20 V CB 1.226 33.059 31.823 0.016 0.000 1.101 20 V HN 0.981 nan 8.190 nan 0.000 0.448 21 c N 2.443 121.053 118.600 0.018 0.000 2.281 21 c HA 0.768 5.337 4.570 -0.000 0.000 0.336 21 c C 1.133 175.239 174.090 0.026 0.000 1.217 21 c CA 0.346 56.686 56.329 0.018 0.000 1.730 21 c CB -1.177 41.332 42.510 -0.002 0.000 2.338 21 c HN 1.331 nan 8.230 nan 0.000 0.521 22 G N 6.510 115.339 108.800 0.049 0.000 2.599 22 G HA2 0.377 4.337 3.960 -0.000 0.000 0.264 22 G HA3 0.377 4.337 3.960 -0.000 0.000 0.264 22 G C -1.165 173.764 174.900 0.048 0.000 1.200 22 G CA -0.585 44.547 45.100 0.055 0.000 0.896 22 G HN 0.605 nan 8.290 nan 0.000 0.536 23 P HA -0.073 nan 4.420 nan 0.000 0.230 23 P C 1.002 178.334 177.300 0.054 0.000 1.158 23 P CA 0.631 63.753 63.100 0.036 0.000 0.769 23 P CB 0.102 31.819 31.700 0.029 0.000 0.807 24 N N -0.128 118.628 118.700 0.094 0.000 2.521 24 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 24 N C 1.314 176.925 175.510 0.169 0.000 1.146 24 N CA 0.843 53.986 53.050 0.154 0.000 0.893 24 N CB -1.280 37.332 38.487 0.209 0.000 0.975 24 N HN 0.175 nan 8.380 nan 0.000 0.451 25 G N -1.159 107.672 108.800 0.051 0.000 2.143 25 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 25 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 25 G C -0.524 174.173 174.900 -0.338 0.000 0.991 25 G CA 0.099 45.125 45.100 -0.122 0.000 0.689 25 G HN 0.345 nan 8.290 nan 0.000 0.522 26 F N -0.412 119.538 119.950 -0.000 0.000 2.561 26 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 26 F C 1.177 176.977 175.800 -0.000 0.000 1.065 26 F CA -1.022 56.978 58.000 -0.000 0.000 0.934 26 F CB 1.407 40.407 39.000 -0.000 0.000 1.215 26 F HN 0.123 nan 8.300 nan 0.000 0.471 27 c N 2.144 120.856 118.600 0.186 0.000 2.648 27 c HA 0.607 5.177 4.570 -0.000 0.000 0.419 27 c C 0.799 174.953 174.090 0.107 0.000 1.352 27 c CA -0.163 56.231 56.329 0.108 0.000 1.816 27 c CB -1.139 41.419 42.510 0.080 0.000 2.598 27 c HN 0.925 nan 8.230 nan 0.000 0.598 28 G N 2.136 110.977 108.800 0.069 0.000 2.649 28 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 28 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 28 G C -1.150 173.769 174.900 0.032 0.000 1.426 28 G CA -0.368 44.763 45.100 0.050 0.000 0.794 28 G HN 0.659 nan 8.290 nan 0.000 0.483 29 S N 0.958 116.672 115.700 0.023 0.000 2.576 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.276 29 S C -1.307 173.303 174.600 0.016 0.000 1.339 29 S CA -0.654 57.556 58.200 0.017 0.000 1.039 29 S CB 1.557 64.764 63.200 0.011 0.000 0.902 29 S HN 0.514 nan 8.310 nan 0.000 0.516 30 P HA 0.169 nan 4.420 nan 0.000 0.249 30 P C 0.146 177.452 177.300 0.010 0.000 1.241 30 P CA 0.144 63.251 63.100 0.012 0.000 0.781 30 P CB -0.174 31.532 31.700 0.010 0.000 1.088 31 A N 0.000 122.825 122.820 0.009 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.041 52.037 0.007 0.000 0.836 31 A CB 0.000 19.003 19.000 0.005 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486