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 3mls_1_R DATA FIRST_RESID 1 DATA SEQUENCE AcQAFYASSP RKSIHIGAcA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 c N 0.757 119.317 118.600 -0.067 0.000 2.347 2 c HA 0.619 5.189 4.570 -0.000 0.000 0.366 2 c C 0.402 174.401 174.090 -0.152 0.000 1.241 2 c CA -0.060 56.222 56.329 -0.077 0.000 2.360 2 c CB 0.721 43.192 42.510 -0.065 0.000 2.290 2 c HN 0.615 nan 8.230 nan 0.000 0.587 3 Q N 0.795 120.502 119.800 -0.156 0.000 2.490 3 Q HA 0.458 4.798 4.340 -0.000 0.000 0.397 3 Q C -0.488 175.225 176.000 -0.479 0.000 0.937 3 Q CA -0.012 55.626 55.803 -0.274 0.000 1.108 3 Q CB 0.675 29.399 28.738 -0.024 0.000 1.336 3 Q HN 0.725 nan 8.270 nan 0.000 0.410 4 A N 0.896 123.326 122.820 -0.650 0.000 2.317 4 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 4 A C -1.060 175.934 177.584 -0.983 0.000 1.178 4 A CA -0.329 51.310 52.037 -0.662 0.000 0.817 4 A CB 0.595 19.379 19.000 -0.360 0.000 1.189 4 A HN 0.329 nan 8.150 nan 0.000 0.489 5 F N 0.437 120.258 119.950 -0.214 0.000 2.520 5 F HA 0.541 5.068 4.527 0.000 0.000 0.322 5 F C -0.242 175.507 175.800 -0.086 0.000 1.103 5 F CA -0.245 57.620 58.000 -0.224 0.000 0.926 5 F CB 1.258 40.111 39.000 -0.246 0.000 1.154 5 F HN 0.630 nan 8.300 nan 0.000 0.453 6 Y N 0.007 120.348 120.300 0.069 0.000 4.272 6 Y HA -0.286 4.264 4.550 -0.000 0.000 0.232 6 Y C 1.504 177.390 175.900 -0.022 0.000 1.149 6 Y CA 0.090 58.206 58.100 0.026 0.000 1.961 6 Y CB -1.903 36.578 38.460 0.035 0.000 1.611 6 Y HN 0.672 nan 8.280 nan 0.000 0.682 7 A N -0.159 122.677 122.820 0.027 0.000 2.139 7 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 7 A C 2.164 179.772 177.584 0.041 0.000 1.159 7 A CA 1.851 53.886 52.037 -0.003 0.000 0.662 7 A CB -0.607 18.356 19.000 -0.061 0.000 0.796 7 A HN 0.860 nan 8.150 nan 0.000 0.463 8 S N -1.538 114.196 115.700 0.057 0.000 2.593 8 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 8 S C 0.435 175.071 174.600 0.060 0.000 0.966 8 S CA 0.444 58.675 58.200 0.052 0.000 0.914 8 S CB -0.077 63.151 63.200 0.047 0.000 0.776 8 S HN 0.230 nan 8.310 nan 0.000 0.523 9 S N 2.897 118.644 115.700 0.078 0.000 2.259 9 S HA 0.412 4.882 4.470 -0.000 0.000 0.181 9 S C -2.240 172.398 174.600 0.064 0.000 1.589 9 S CA -0.998 57.238 58.200 0.061 0.000 1.234 9 S CB 1.567 64.798 63.200 0.052 0.000 1.119 9 S HN 0.107 nan 8.310 nan 0.000 0.458 10 P HA -0.221 nan 4.420 nan 0.000 0.219 10 P C 1.653 179.000 177.300 0.078 0.000 1.161 10 P CA 1.338 64.487 63.100 0.082 0.000 0.909 10 P CB 0.160 31.897 31.700 0.062 0.000 0.793 11 R N -0.313 120.215 120.500 0.046 0.000 2.127 11 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 11 R C 2.094 178.407 176.300 0.022 0.000 1.134 11 R CA 1.268 57.387 56.100 0.032 0.000 0.975 11 R CB -0.777 29.531 30.300 0.013 0.000 0.865 11 R HN 0.351 nan 8.270 nan 0.000 0.447 12 K N 1.541 121.945 120.400 0.007 0.000 2.367 12 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 12 K C 0.038 176.644 176.600 0.010 0.000 1.027 12 K CA 0.058 56.320 56.287 -0.042 0.000 1.075 12 K CB 0.354 32.776 32.500 -0.130 0.000 0.845 12 K HN 0.083 nan 8.250 nan 0.000 0.529 13 S N 0.555 116.299 115.700 0.074 0.000 2.572 13 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 13 S C 0.121 174.743 174.600 0.037 0.000 1.341 13 S CA -0.484 57.758 58.200 0.070 0.000 1.043 13 S CB 0.599 63.786 63.200 -0.022 0.000 0.887 13 S HN 0.215 nan 8.310 nan 0.000 0.516 14 I N 2.928 123.504 120.570 0.010 0.000 2.439 14 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 14 I C -0.344 175.751 176.117 -0.037 0.000 1.023 14 I CA -0.506 60.840 61.300 0.077 0.000 1.100 14 I CB 1.180 39.302 38.000 0.203 0.000 1.238 14 I HN 0.692 nan 8.210 nan 0.000 0.445 15 H N 7.174 126.317 119.070 0.122 0.000 2.640 15 H HA 0.325 4.881 4.556 -0.000 0.000 0.297 15 H C 0.821 176.209 175.328 0.100 0.000 1.073 15 H CA -0.176 55.914 56.048 0.071 0.000 1.305 15 H CB 2.335 32.113 29.762 0.027 0.000 1.404 15 H HN 0.647 nan 8.280 nan 0.000 0.459 16 I N 1.662 122.356 120.570 0.207 0.000 2.852 16 I HA 0.060 4.230 4.170 -0.000 0.000 0.264 16 I C 1.131 177.326 176.117 0.129 0.000 1.179 16 I CA 0.605 62.018 61.300 0.189 0.000 1.480 16 I CB 0.605 38.773 38.000 0.280 0.000 1.111 16 I HN 0.609 nan 8.210 nan 0.000 0.441 17 G N -0.504 108.361 108.800 0.108 0.000 2.559 17 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 17 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 17 G C -1.307 173.624 174.900 0.051 0.000 1.424 17 G CA -0.137 45.005 45.100 0.071 0.000 0.786 17 G HN 0.111 nan 8.290 nan 0.000 0.485 18 A N -0.763 122.077 122.820 0.034 0.000 2.520 18 A HA 0.458 4.778 4.320 -0.000 0.000 0.235 18 A C 1.006 178.597 177.584 0.012 0.000 1.065 18 A CA 0.399 52.447 52.037 0.019 0.000 0.764 18 A CB -0.054 18.954 19.000 0.013 0.000 1.002 18 A HN 1.650 nan 8.150 nan 0.000 0.502 19 c N 1.665 120.267 118.600 0.004 0.000 2.656 19 c HA 0.561 5.131 4.570 -0.000 0.000 0.391 19 c C 1.249 175.335 174.090 -0.006 0.000 1.300 19 c CA 0.570 56.895 56.329 -0.006 0.000 2.302 19 c CB -0.952 41.553 42.510 -0.008 0.000 2.655 19 c HN 2.534 nan 8.230 nan 0.000 0.656 20 A N 0.000 122.814 122.820 -0.011 0.000 0.000 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 A CA 0.000 52.032 52.037 -0.008 0.000 0.000 20 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000