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 1sut_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQNAKLKIKR PVKVQPIARR VY 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 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 2.442 122.239 119.800 -0.005 0.000 2.835 2 Q HA 0.089 4.426 4.340 -0.005 0.000 0.235 2 Q C -1.328 174.668 176.000 -0.006 0.000 1.313 2 Q CA -0.696 55.103 55.803 -0.006 0.000 1.053 2 Q CB -0.477 28.257 28.738 -0.007 0.000 1.443 2 Q HN 0.043 8.309 8.270 -0.006 0.000 0.576 3 N N 3.894 122.592 118.700 -0.004 0.000 2.552 3 N HA -0.444 4.294 4.740 -0.003 0.000 0.276 3 N C -1.805 173.703 175.510 -0.004 0.000 1.526 3 N CA 0.584 53.632 53.050 -0.004 0.000 1.048 3 N CB 0.313 38.797 38.487 -0.004 0.000 0.866 3 N HN -0.195 8.135 8.380 -0.004 0.047 0.477 4 A N 3.584 126.403 122.820 -0.002 0.000 2.238 4 A HA -0.377 3.943 4.320 -0.001 0.000 0.273 4 A C -0.163 177.421 177.584 -0.001 0.000 1.399 4 A CA 0.990 53.026 52.037 -0.001 0.000 0.723 4 A CB -0.674 18.325 19.000 -0.001 0.000 1.170 4 A HN 0.529 8.678 8.150 -0.002 0.000 0.336 5 K N -2.921 117.478 120.400 -0.001 0.000 9.948 5 K HA -0.404 3.915 4.320 -0.000 0.000 0.445 5 K C -0.831 175.768 176.600 -0.002 0.000 0.795 5 K CA 2.032 58.319 56.287 -0.001 0.000 1.625 5 K CB -1.141 31.360 32.500 0.001 0.000 0.736 5 K HN 0.166 8.415 8.250 -0.001 0.000 1.086 6 L N -2.229 118.992 121.223 -0.003 0.000 3.277 6 L HA 0.224 4.562 4.340 -0.004 0.000 0.178 6 L C -0.847 176.019 176.870 -0.007 0.000 1.384 6 L CA 0.391 55.228 54.840 -0.004 0.000 1.254 6 L CB 1.559 43.616 42.059 -0.004 0.000 1.593 6 L HN -0.272 7.956 8.230 -0.003 0.000 0.748 7 K N -0.886 119.508 120.400 -0.010 0.000 2.592 7 K HA 0.301 4.713 4.320 -0.011 -0.099 0.212 7 K C -1.303 175.288 176.600 -0.015 0.000 1.013 7 K CA -1.229 55.050 56.287 -0.013 0.000 1.034 7 K CB -0.292 32.198 32.500 -0.017 0.000 1.292 7 K HN -0.262 7.981 8.250 -0.010 0.000 0.521 8 I N 2.392 122.955 120.570 -0.011 0.000 7.021 8 I HA -0.553 3.693 4.170 -0.008 -0.081 0.126 8 I C -1.876 174.235 176.117 -0.009 0.000 1.833 8 I CA 0.559 61.853 61.300 -0.010 0.000 2.038 8 I CB -2.080 35.913 38.000 -0.013 0.000 3.582 8 I HN 0.948 9.152 8.210 -0.009 0.000 0.169 9 K N 1.443 121.840 120.400 -0.005 0.000 6.281 9 K HA -0.512 3.875 4.320 -0.001 -0.068 0.629 9 K C -0.567 176.032 176.600 -0.001 0.000 1.517 9 K CA 1.273 57.559 56.287 -0.002 0.000 1.607 9 K CB -0.708 31.791 32.500 -0.001 0.000 1.837 9 K HN 0.075 8.322 8.250 -0.005 0.000 0.354 10 R N 0.527 121.027 120.500 -0.000 0.000 4.066 10 R HA -0.384 3.958 4.340 0.002 0.000 0.288 10 R C -2.194 174.106 176.300 0.001 0.000 0.241 10 R CA 2.256 58.357 56.100 0.002 0.000 0.984 10 R CB -3.389 26.915 30.300 0.006 0.000 1.043 10 R HN 0.418 8.688 8.270 -0.000 0.000 0.539 11 P HA 0.048 4.465 4.420 -0.004 0.000 0.323 11 P C -0.621 176.671 177.300 -0.012 0.000 1.319 11 P CA -0.304 62.794 63.100 -0.002 0.000 0.741 11 P CB 0.290 31.993 31.700 0.006 0.000 1.545 12 V N -0.074 119.824 119.914 -0.027 0.000 2.381 12 V HA -0.254 4.048 4.120 -0.033 -0.201 0.257 12 V C -0.177 175.889 176.094 -0.047 0.000 1.057 12 V CA -0.077 62.197 62.300 -0.043 0.000 1.013 12 V CB -1.533 30.250 31.823 -0.066 0.000 1.069 12 V HN -0.086 8.088 8.190 -0.026 0.000 0.484 13 K N 7.534 127.915 120.400 -0.031 0.000 5.023 13 K HA -0.450 3.943 4.320 -0.021 -0.085 0.618 13 K C -1.959 174.632 176.600 -0.016 0.000 1.240 13 K CA 0.554 56.824 56.287 -0.028 0.000 1.409 13 K CB -1.035 31.441 32.500 -0.040 0.000 1.928 13 K HN 0.446 8.681 8.250 -0.025 0.000 0.372 14 V N 1.790 121.700 119.914 -0.007 0.000 4.181 14 V HA -0.518 3.602 4.120 0.001 0.000 0.409 14 V C -0.917 175.182 176.094 0.008 0.000 0.653 14 V CA 1.383 63.684 62.300 0.001 0.000 1.746 14 V CB -2.624 29.202 31.823 0.004 0.000 2.149 14 V HN 0.402 8.587 8.190 -0.008 0.000 0.486 15 Q N 0.227 120.032 119.800 0.008 0.000 0.955 15 Q HA -0.298 4.050 4.340 0.013 0.000 0.271 15 Q C -2.477 173.533 176.000 0.016 0.000 1.056 15 Q CA 0.597 56.408 55.803 0.014 0.000 0.691 15 Q CB -2.854 25.898 28.738 0.023 0.000 4.384 15 Q HN -0.124 8.148 8.270 0.004 0.000 0.385 16 P HA 0.102 4.535 4.420 0.023 0.000 0.288 16 P C -0.748 176.578 177.300 0.044 0.000 1.291 16 P CA -0.848 62.274 63.100 0.036 0.000 0.766 16 P CB 0.562 32.292 31.700 0.049 0.000 1.242 17 I N -2.293 118.311 120.570 0.058 0.000 2.576 17 I HA -0.468 3.887 4.170 -0.069 -0.228 0.288 17 I C 0.447 176.541 176.117 -0.038 0.000 1.126 17 I CA 1.545 62.814 61.300 -0.051 0.000 1.362 17 I CB -1.137 36.762 38.000 -0.169 0.000 1.419 17 I HN -0.054 8.206 8.210 0.084 0.000 0.533 18 A N 8.250 131.043 122.820 -0.046 0.000 2.740 18 A HA -0.383 4.072 4.320 -0.023 -0.148 0.291 18 A C -1.342 176.271 177.584 0.049 0.000 1.432 18 A CA 0.477 52.506 52.037 -0.014 0.000 0.728 18 A CB -1.472 17.494 19.000 -0.056 0.000 1.091 18 A HN 0.533 8.649 8.150 -0.056 0.000 0.431 19 R N -1.729 118.793 120.500 0.036 0.000 3.025 19 R HA -0.440 3.917 4.340 0.028 0.000 0.266 19 R C -0.862 175.468 176.300 0.050 0.000 1.060 19 R CA 0.687 56.811 56.100 0.041 0.000 0.690 19 R CB -1.109 29.220 30.300 0.049 0.000 1.322 19 R HN 0.029 8.314 8.270 0.024 0.000 0.382 20 R N -3.288 117.238 120.500 0.045 0.000 3.937 20 R HA -0.458 3.722 4.340 0.036 0.181 0.216 20 R C -1.258 175.078 176.300 0.061 0.000 0.440 20 R CA 2.431 58.556 56.100 0.041 0.000 0.927 20 R CB -1.029 29.287 30.300 0.027 0.000 0.935 20 R HN 0.698 8.508 8.270 0.035 0.481 0.584 21 V N 2.092 122.038 119.914 0.052 0.000 2.153 21 V HA 0.062 4.213 4.120 0.051 0.000 0.250 21 V C -1.267 174.864 176.094 0.060 0.000 1.334 21 V CA -0.952 61.374 62.300 0.044 0.000 1.249 21 V CB -2.147 29.685 31.823 0.015 0.000 1.371 21 V HN -0.037 8.120 8.190 0.039 0.056 0.498 22 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 22 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 22 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 22 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 22 Y HN 0.000 8.350 8.280 0.182 0.039 0.758