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 2wff_1_4 DATA FIRST_RESID 16 DATA SEQUENCE GNSGSIVQNF YMQQYQNSID AD 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.906 174.900 0.009 0.000 0.946 16 G CA 0.000 45.105 45.100 0.009 0.000 0.502 17 N N 0.203 118.908 118.700 0.007 0.000 2.256 17 N HA -0.019 4.721 4.740 0.000 0.000 0.275 17 N C -0.133 175.382 175.510 0.009 0.000 1.196 17 N CA 1.032 54.086 53.050 0.007 0.000 1.150 17 N CB -0.159 38.331 38.487 0.005 0.000 1.408 17 N HN 0.489 nan 8.380 nan 0.000 0.498 18 S N 0.895 116.602 115.700 0.012 0.000 2.548 18 S HA 0.304 4.774 4.470 0.000 0.000 0.168 18 S C -0.250 174.361 174.600 0.017 0.000 1.068 18 S CA -0.495 57.715 58.200 0.016 0.000 1.129 18 S CB 0.278 63.490 63.200 0.020 0.000 1.435 18 S HN 0.456 nan 8.310 nan 0.000 0.410 19 G N 1.597 110.406 108.800 0.014 0.000 4.928 19 G HA2 0.505 4.465 3.960 0.000 0.000 0.321 19 G HA3 0.505 4.465 3.960 0.000 0.000 0.321 19 G C -0.482 174.426 174.900 0.012 0.000 1.455 19 G CA -0.242 44.866 45.100 0.013 0.000 1.081 19 G HN 0.566 nan 8.290 nan 0.000 0.569 20 S N 0.259 115.969 115.700 0.016 0.000 2.536 20 S HA 0.474 4.944 4.470 0.000 0.000 0.287 20 S C 0.532 175.145 174.600 0.022 0.000 1.101 20 S CA -0.718 57.490 58.200 0.015 0.000 0.950 20 S CB 1.056 64.263 63.200 0.012 0.000 1.056 20 S HN 0.246 nan 8.310 nan 0.000 0.481 21 I N 4.349 124.931 120.570 0.019 0.000 3.780 21 I HA 0.190 4.360 4.170 0.000 0.000 0.312 21 I C 0.764 176.903 176.117 0.036 0.000 1.377 21 I CA 0.158 61.473 61.300 0.026 0.000 1.224 21 I CB 0.233 38.245 38.000 0.019 0.000 1.110 21 I HN 0.423 nan 8.210 nan 0.000 0.418 22 V N 0.960 120.900 119.914 0.043 0.000 3.451 22 V HA -0.037 4.083 4.120 0.000 0.000 0.288 22 V C 2.043 178.207 176.094 0.116 0.000 1.502 22 V CA 0.450 62.786 62.300 0.059 0.000 1.026 22 V CB 0.467 32.289 31.823 -0.002 0.000 0.840 22 V HN 0.627 nan 8.190 nan 0.000 0.437 23 Q N 0.149 120.006 119.800 0.096 0.000 2.234 23 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 23 Q C 0.946 177.043 176.000 0.162 0.000 0.980 23 Q CA 2.463 58.334 55.803 0.114 0.000 0.869 23 Q CB -0.600 28.181 28.738 0.072 0.000 0.912 23 Q HN 0.748 nan 8.270 nan 0.000 0.436 24 N N -0.180 118.609 118.700 0.148 0.000 2.327 24 N HA 0.092 4.832 4.740 0.000 0.000 0.231 24 N C 0.066 175.671 175.510 0.158 0.000 1.130 24 N CA -0.339 52.793 53.050 0.137 0.000 0.845 24 N CB 0.080 38.614 38.487 0.079 0.000 1.073 24 N HN 0.175 nan 8.380 nan 0.000 0.496 25 F N 1.087 121.077 119.950 0.067 0.000 2.134 25 F HA -0.060 4.467 4.527 0.000 0.000 0.299 25 F C -0.072 175.647 175.800 -0.136 0.000 1.097 25 F CA 0.983 58.973 58.000 -0.017 0.000 1.264 25 F CB 0.003 39.037 39.000 0.057 0.000 1.001 25 F HN -0.024 nan 8.300 nan 0.000 0.479 26 Y N 1.302 121.577 120.300 -0.042 0.000 2.353 26 Y HA 0.352 4.902 4.550 -0.000 0.000 0.340 26 Y C 0.278 176.127 175.900 -0.086 0.000 0.972 26 Y CA -1.095 56.909 58.100 -0.160 0.000 1.157 26 Y CB 0.404 38.855 38.460 -0.016 0.000 1.157 26 Y HN -0.105 nan 8.280 nan 0.000 0.495 27 M N 2.857 122.409 119.600 -0.081 0.000 2.250 27 M HA 0.042 4.522 4.480 0.000 0.000 0.325 27 M C 0.295 176.673 176.300 0.129 0.000 1.084 27 M CA 0.256 55.554 55.300 -0.003 0.000 1.161 27 M CB 0.284 32.839 32.600 -0.075 0.000 1.481 27 M HN 0.563 nan 8.290 nan 0.000 0.449 28 Q N 1.850 121.718 119.800 0.114 0.000 2.489 28 Q HA 0.063 4.403 4.340 0.000 0.000 0.231 28 Q C -0.433 175.653 176.000 0.143 0.000 1.273 28 Q CA 0.145 56.021 55.803 0.122 0.000 0.898 28 Q CB -0.015 28.770 28.738 0.077 0.000 1.545 28 Q HN 0.810 nan 8.270 nan 0.000 0.538 29 Q N 0.173 120.101 119.800 0.213 0.000 2.015 29 Q HA 0.014 4.354 4.340 0.000 0.000 0.167 29 Q C 0.328 176.379 176.000 0.085 0.000 0.695 29 Q CA 0.091 55.988 55.803 0.156 0.000 0.805 29 Q CB 0.106 28.998 28.738 0.257 0.000 1.201 29 Q HN 0.587 nan 8.270 nan 0.000 0.370 30 Y N 0.778 121.105 120.300 0.045 0.000 2.343 30 Y HA 0.092 4.642 4.550 -0.000 0.000 0.294 30 Y C 2.346 178.275 175.900 0.048 0.000 1.122 30 Y CA 1.084 59.221 58.100 0.063 0.000 1.173 30 Y CB -0.162 38.373 38.460 0.125 0.000 1.077 30 Y HN 0.099 nan 8.280 nan 0.000 0.542 31 Q N 0.839 120.789 119.800 0.250 0.000 1.857 31 Q HA -0.127 4.213 4.340 0.000 0.000 0.237 31 Q C 0.701 176.741 176.000 0.066 0.000 1.004 31 Q CA 1.823 57.704 55.803 0.129 0.000 0.881 31 Q CB -0.165 28.651 28.738 0.129 0.000 0.946 31 Q HN 0.270 nan 8.270 nan 0.000 0.421 32 N N -1.477 117.261 118.700 0.063 0.000 2.909 32 N HA 0.332 5.072 4.740 0.000 0.000 0.326 32 N C -0.354 175.167 175.510 0.019 0.000 1.368 32 N CA 0.237 53.306 53.050 0.032 0.000 0.797 32 N CB 0.559 39.065 38.487 0.031 0.000 1.150 32 N HN 0.321 nan 8.380 nan 0.000 0.550 33 S N -0.394 115.313 115.700 0.011 0.000 2.623 33 S HA 0.768 5.238 4.470 0.000 0.000 0.287 33 S C -0.184 174.420 174.600 0.008 0.000 1.123 33 S CA -0.403 57.798 58.200 0.001 0.000 1.016 33 S CB 0.840 64.039 63.200 -0.003 0.000 1.233 33 S HN 0.402 nan 8.310 nan 0.000 0.512 34 I N 0.039 120.610 120.570 0.002 0.000 2.918 34 I HA 0.403 4.573 4.170 0.000 0.000 0.301 34 I C -0.852 175.265 176.117 0.002 0.000 1.312 34 I CA -0.537 60.766 61.300 0.005 0.000 1.007 34 I CB 2.230 40.232 38.000 0.003 0.000 1.281 34 I HN 0.495 nan 8.210 nan 0.000 0.440 35 D N 1.586 121.988 120.400 0.003 0.000 2.929 35 D HA 0.686 5.326 4.640 0.000 0.000 0.246 35 D C 0.820 177.121 176.300 0.001 0.000 1.237 35 D CA 0.577 54.578 54.000 0.002 0.000 1.171 35 D CB 0.210 41.012 40.800 0.003 0.000 0.933 35 D HN 0.556 nan 8.370 nan 0.000 0.216 36 A N -1.329 121.492 122.820 0.002 0.000 1.998 36 A HA 0.547 4.867 4.320 0.000 0.000 0.180 36 A C 0.212 177.798 177.584 0.003 0.000 1.858 36 A CA 1.187 53.225 52.037 0.001 0.000 1.403 36 A CB 0.052 19.052 19.000 0.000 0.000 1.550 36 A HN 0.503 nan 8.150 nan 0.000 0.385 37 D N 0.000 120.402 120.400 0.003 0.000 6.856 37 D HA 0.000 4.640 4.640 0.000 0.000 0.175 37 D CA 0.000 nan 54.000 nan 0.000 0.868 37 D CB 0.000 nan 40.800 nan 0.000 0.688 37 D HN 0.000 nan 8.370 nan 0.000 0.683