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 2hho_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.923 3.960 -0.062 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 2 I N 1.455 121.906 120.570 -0.198 0.000 3.565 2 I HA 0.259 4.329 4.170 -0.167 0.000 0.287 2 I C 0.675 176.589 176.117 -0.338 0.000 1.193 2 I CA 0.469 61.599 61.300 -0.283 0.000 1.402 2 I CB 0.762 38.490 38.000 -0.453 0.000 1.284 2 I HN -0.513 7.566 8.210 -0.219 0.000 0.454 3 V N -1.938 117.745 119.914 -0.385 0.000 3.026 3 V HA -0.285 3.696 4.120 -0.232 0.000 0.265 3 V C 0.963 177.004 176.094 -0.088 0.000 1.121 3 V CA 2.287 64.447 62.300 -0.232 0.000 1.142 3 V CB -1.143 30.583 31.823 -0.161 0.000 0.730 3 V HN -0.175 7.786 8.190 -0.382 0.000 0.503 4 E N 0.176 120.324 120.200 -0.088 0.000 2.236 4 E HA -0.462 3.867 4.350 -0.036 0.000 0.205 4 E C 2.072 178.664 176.600 -0.014 0.000 1.028 4 E CA 3.578 59.953 56.400 -0.042 0.000 0.827 4 E CB -0.469 29.207 29.700 -0.040 0.000 0.735 4 E HN 0.553 8.765 8.360 -0.123 0.074 0.470 5 Q N -1.781 118.019 119.800 -0.000 0.000 2.042 5 Q HA -0.114 4.238 4.340 0.021 0.000 0.194 5 Q C 1.964 177.991 176.000 0.044 0.000 0.978 5 Q CA 2.416 58.236 55.803 0.029 0.000 0.828 5 Q CB 0.404 29.172 28.738 0.050 0.000 0.901 5 Q HN -0.731 7.491 8.270 -0.014 0.039 0.461 6 c N -1.004 117.642 118.600 0.077 0.000 2.385 6 c HA -0.263 4.356 4.570 0.082 0.000 0.275 6 c C 2.803 176.925 174.090 0.054 0.000 1.207 6 c CA 2.919 59.302 56.329 0.091 0.000 1.760 6 c CB -1.863 40.747 42.510 0.166 0.000 2.051 6 c HN 0.199 8.489 8.230 0.101 0.000 0.467 7 C N -0.681 118.641 119.300 0.036 0.000 2.418 7 C HA -0.221 4.253 4.460 0.024 0.000 0.280 7 C C 1.999 176.998 174.990 0.016 0.000 1.223 7 C CA 3.351 62.380 59.018 0.019 0.000 1.736 7 C CB -1.137 26.603 27.740 -0.000 0.000 2.056 7 C HN 0.484 8.622 8.230 0.029 0.109 0.459 8 T N -3.337 111.223 114.554 0.011 0.000 3.406 8 T HA -0.011 4.344 4.350 0.009 0.000 0.244 8 T C -0.650 174.060 174.700 0.015 0.000 0.949 8 T CA 0.513 62.619 62.100 0.010 0.000 0.926 8 T CB -0.372 68.498 68.868 0.004 0.000 1.089 8 T HN -0.230 8.015 8.240 0.007 0.000 0.604 9 S N 0.263 115.976 115.700 0.022 0.000 2.862 9 S HA 0.042 4.524 4.470 0.020 0.000 0.287 9 S C -2.295 172.325 174.600 0.032 0.000 1.239 9 S CA 0.252 58.467 58.200 0.025 0.000 1.307 9 S CB 1.410 64.626 63.200 0.026 0.000 1.317 9 S HN -0.367 7.771 8.310 0.024 0.187 0.423 10 I N -1.726 118.865 120.570 0.035 0.000 2.607 10 I HA 0.324 4.520 4.170 0.044 0.000 0.290 10 I C -1.625 174.519 176.117 0.045 0.000 1.129 10 I CA -0.997 60.326 61.300 0.039 0.000 1.042 10 I CB 2.128 40.145 38.000 0.027 0.000 1.242 10 I HN -0.117 8.113 8.210 0.033 0.000 0.421 11 c N 3.757 122.390 118.600 0.056 0.000 3.319 11 c HA 0.407 5.009 4.570 0.052 0.000 0.344 11 c C -0.772 173.342 174.090 0.040 0.000 3.068 11 c CA -1.981 54.383 56.329 0.058 0.000 1.790 11 c CB 1.847 44.413 42.510 0.094 0.000 3.186 11 c HN 0.165 8.431 8.230 0.060 0.000 0.483 12 S N 0.924 116.645 115.700 0.036 0.000 2.521 12 S HA 0.209 4.696 4.470 0.027 0.000 0.295 12 S C 0.608 175.217 174.600 0.015 0.000 1.098 12 S CA -1.122 57.098 58.200 0.034 0.000 0.999 12 S CB 2.434 65.665 63.200 0.050 0.000 1.034 12 S HN 0.056 8.391 8.310 0.042 0.000 0.483 13 L N 3.590 124.817 121.223 0.006 0.000 2.211 13 L HA -0.389 3.901 4.340 -0.083 0.000 0.216 13 L C 1.632 178.464 176.870 -0.063 0.000 1.092 13 L CA 3.031 57.846 54.840 -0.042 0.000 0.767 13 L CB -0.818 41.230 42.059 -0.017 0.000 0.894 13 L HN 0.814 9.054 8.230 0.016 0.000 0.437 14 Y N -1.186 119.055 120.300 -0.098 0.000 2.263 14 Y HA -0.363 4.132 4.550 -0.092 0.000 0.292 14 Y C 1.184 177.003 175.900 -0.134 0.000 1.130 14 Y CA 2.825 60.867 58.100 -0.095 0.000 1.179 14 Y CB -0.098 38.327 38.460 -0.058 0.000 0.998 14 Y HN -0.320 8.007 8.280 0.155 0.046 0.532 15 Q N -1.425 118.411 119.800 0.060 0.000 2.212 15 Q HA -0.144 4.236 4.340 0.066 0.000 0.199 15 Q C 2.306 178.041 176.000 -0.442 0.000 0.950 15 Q CA 2.349 58.132 55.803 -0.034 0.000 0.863 15 Q CB 0.456 29.227 28.738 0.056 0.000 0.944 15 Q HN 0.117 8.321 8.270 0.080 0.114 0.465 16 L N -4.578 116.232 121.223 -0.688 0.000 2.552 16 L HA 0.085 1.980 4.340 -4.074 0.000 0.227 16 L C 2.004 178.289 176.870 -0.974 0.000 1.146 16 L CA 1.962 55.788 54.840 -1.689 0.000 0.858 16 L CB -0.794 40.735 42.059 -0.883 0.000 0.969 16 L HN -0.497 7.503 8.230 -0.383 0.000 0.451 17 E N -0.261 119.617 120.200 -0.536 0.000 2.338 17 E HA -0.284 3.898 4.350 -0.280 0.000 0.197 17 E C 0.825 177.270 176.600 -0.258 0.000 1.007 17 E CA 2.785 58.972 56.400 -0.355 0.000 0.849 17 E CB -0.595 28.857 29.700 -0.415 0.000 0.774 17 E HN -0.216 7.686 8.360 -0.471 0.176 0.506 18 N N -1.160 117.390 118.700 -0.251 0.000 2.412 18 N HA -0.063 4.652 4.740 -0.041 0.000 0.184 18 N C 0.918 176.534 175.510 0.177 0.000 1.101 18 N CA 0.432 53.467 53.050 -0.026 0.000 0.881 18 N CB 0.382 38.894 38.487 0.041 0.000 0.969 18 N HN -0.663 7.419 8.380 -0.403 0.057 0.459 19 Y N -2.885 117.398 120.300 -0.028 0.000 2.421 19 Y HA -0.101 4.441 4.550 -0.012 0.000 0.292 19 Y C 1.180 177.068 175.900 -0.020 0.000 1.136 19 Y CA -0.995 57.094 58.100 -0.018 0.000 1.255 19 Y CB -0.828 37.623 38.460 -0.014 0.000 0.991 19 Y HN -0.420 7.541 8.280 -0.203 0.197 0.552 20 C N 1.535 120.906 119.300 0.120 0.000 2.652 20 C HA -0.219 4.273 4.460 0.053 0.000 0.401 20 C C 0.385 175.404 174.990 0.050 0.000 1.292 20 C CA 1.829 60.879 59.018 0.054 0.000 1.785 20 C CB -0.567 27.177 27.740 0.006 0.000 2.659 20 C HN -0.328 7.905 8.230 0.069 0.039 0.634 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.755 4.740 0.024 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 8.396 8.380 0.027 0.000 0.667