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 1oig_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPEcVLNSDc PSNQAcVNQK cRDP 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 P HA 0.171 4.591 4.420 -0.000 0.000 0.274 2 P C -1.117 176.183 177.300 -0.000 0.000 1.237 2 P CA -0.407 62.693 63.100 -0.000 0.000 0.793 2 P CB 1.817 33.517 31.700 -0.000 0.000 0.977 3 E N -1.147 119.053 120.200 -0.000 0.000 2.340 3 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 3 E C -0.728 175.872 176.600 -0.000 0.000 0.996 3 E CA 0.853 57.253 56.400 -0.000 0.000 0.869 3 E CB 1.306 31.006 29.700 -0.000 0.000 0.835 3 E HN 0.378 8.738 8.360 -0.000 0.000 0.493 4 c N -2.654 115.946 118.600 -0.000 0.000 3.090 4 c HA 0.288 4.858 4.570 -0.000 0.000 0.305 4 c C -1.869 172.221 174.090 -0.000 0.000 1.292 4 c CA -1.542 54.787 56.329 -0.000 0.000 1.482 4 c CB 2.294 44.804 42.510 -0.000 0.000 1.897 4 c HN -0.388 7.746 8.230 -0.000 0.095 0.469 5 V N 1.011 120.925 119.914 -0.000 0.000 3.914 5 V HA 0.194 4.314 4.120 -0.000 0.000 0.187 5 V C -0.795 175.299 176.094 -0.000 0.000 1.258 5 V CA 0.492 62.792 62.300 -0.000 0.000 1.298 5 V CB 1.486 33.309 31.823 -0.000 0.000 1.453 5 V HN 0.274 8.561 8.190 -0.000 -0.097 0.553 6 L N 0.056 121.279 121.223 -0.000 0.000 2.379 6 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 6 L C 0.787 177.657 176.870 -0.000 0.000 1.084 6 L CA -1.139 53.701 54.840 -0.000 0.000 0.802 6 L CB 2.148 44.207 42.059 -0.000 0.000 1.175 6 L HN -0.700 7.712 8.230 -0.000 -0.182 0.448 7 N N 2.832 121.532 118.700 -0.000 0.000 2.025 7 N HA -0.405 4.335 4.740 -0.000 0.000 0.194 7 N C 1.915 177.425 175.510 -0.000 0.000 1.044 7 N CA 3.834 56.884 53.050 -0.000 0.000 0.851 7 N CB 0.027 38.514 38.487 -0.000 0.000 1.036 7 N HN 0.364 8.744 8.380 -0.000 0.000 0.422 8 S N -2.268 113.432 115.700 -0.000 0.000 2.469 8 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 8 S C 0.528 175.128 174.600 -0.000 0.000 0.998 8 S CA 1.784 59.984 58.200 -0.000 0.000 0.957 8 S CB -0.344 62.856 63.200 -0.000 0.000 0.764 8 S HN 0.007 8.317 8.310 -0.000 0.000 0.514 9 D N -0.193 120.207 120.400 -0.000 0.000 2.172 9 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 9 D C 0.125 176.425 176.300 -0.000 0.000 0.999 9 D CA 1.674 55.674 54.000 -0.000 0.000 0.856 9 D CB 0.435 41.235 40.800 -0.000 0.000 0.934 9 D HN -0.728 7.450 8.370 -0.000 0.192 0.453 10 c N -1.705 116.895 118.600 -0.000 0.000 2.464 10 c HA 0.368 4.938 4.570 -0.000 0.000 0.398 10 c C -2.156 171.934 174.090 -0.000 0.000 1.451 10 c CA -2.790 53.539 56.329 -0.000 0.000 1.986 10 c CB -0.566 41.944 42.510 -0.000 0.000 2.004 10 c HN -0.554 7.658 8.230 -0.000 0.018 0.530 11 P HA 0.158 4.578 4.420 -0.000 0.000 0.287 11 P C -0.245 177.055 177.300 -0.000 0.000 1.296 11 P CA -0.767 62.333 63.100 -0.000 0.000 0.811 11 P CB 1.072 32.772 31.700 -0.000 0.000 1.211 12 S N -1.614 114.086 115.700 -0.000 0.000 3.477 12 S HA -0.471 3.999 4.470 -0.000 0.000 0.357 12 S C -0.713 173.887 174.600 -0.000 0.000 1.083 12 S CA 0.788 58.988 58.200 -0.000 0.000 1.042 12 S CB -0.672 62.528 63.200 -0.000 0.000 0.911 12 S HN 0.310 8.620 8.310 -0.000 0.000 0.490 13 N N -3.819 114.881 118.700 -0.000 0.000 2.693 13 N HA -0.432 4.308 4.740 -0.000 0.000 0.249 13 N C -0.428 175.082 175.510 -0.000 0.000 1.119 13 N CA 1.459 54.509 53.050 -0.000 0.000 0.717 13 N CB -0.525 37.962 38.487 -0.000 0.000 1.071 13 N HN 0.332 8.680 8.380 -0.000 0.032 0.555 14 Q N -2.926 116.874 119.800 -0.000 0.000 3.067 14 Q HA -0.340 4.000 4.340 -0.000 0.000 0.206 14 Q C -1.052 174.948 176.000 -0.000 0.000 1.160 14 Q CA 2.179 57.982 55.803 -0.000 0.000 1.181 14 Q CB 0.866 29.604 28.738 -0.000 0.000 1.354 14 Q HN -0.094 8.018 8.270 -0.000 0.159 0.675 15 A N -3.837 118.983 122.820 -0.000 0.000 2.386 15 A HA 0.289 4.609 4.320 -0.000 0.000 0.308 15 A C -2.926 174.658 177.584 -0.000 0.000 1.128 15 A CA -1.292 50.745 52.037 -0.000 0.000 0.789 15 A CB 3.216 22.216 19.000 -0.000 0.000 1.325 15 A HN 0.420 8.464 8.150 -0.000 0.105 0.437 16 c N 0.869 119.469 118.600 -0.000 0.000 2.246 16 c HA 0.053 4.623 4.570 -0.000 0.000 0.329 16 c C -0.949 173.141 174.090 -0.000 0.000 1.221 16 c CA -0.580 55.749 56.329 -0.000 0.000 1.697 16 c CB -1.303 41.207 42.510 -0.000 0.000 2.312 16 c HN 0.061 8.291 8.230 -0.000 0.000 0.509 17 V N 8.864 128.778 119.914 -0.000 0.000 2.531 17 V HA 0.141 4.261 4.120 -0.000 0.000 0.301 17 V C -0.957 175.137 176.094 -0.000 0.000 1.034 17 V CA -2.193 60.107 62.300 -0.000 0.000 0.865 17 V CB 2.492 34.315 31.823 -0.000 0.000 0.995 17 V HN 1.044 9.131 8.190 -0.000 0.103 0.424 18 N N 7.790 126.490 118.700 -0.000 0.000 2.671 18 N HA -0.382 4.358 4.740 -0.000 0.000 0.261 18 N C -0.404 175.106 175.510 -0.000 0.000 1.053 18 N CA 1.067 54.117 53.050 -0.000 0.000 0.732 18 N CB -0.643 37.844 38.487 -0.000 0.000 0.887 18 N HN 0.609 8.989 8.380 -0.000 0.000 0.546 19 Q N -9.541 110.259 119.800 -0.000 0.000 2.407 19 Q HA -0.487 3.853 4.340 -0.000 0.000 0.277 19 Q C -1.834 174.166 176.000 -0.000 0.000 1.161 19 Q CA 1.329 57.132 55.803 -0.000 0.000 0.924 19 Q CB -2.295 26.443 28.738 -0.000 0.000 1.318 19 Q HN 0.241 8.511 8.270 -0.000 0.000 0.513 20 K N -4.023 116.377 120.400 -0.000 0.000 2.557 20 K HA 0.246 4.650 4.320 -0.000 -0.084 0.261 20 K C -1.508 175.092 176.600 -0.000 0.000 0.932 20 K CA -1.588 54.699 56.287 -0.000 0.000 0.829 20 K CB 3.260 35.760 32.500 -0.000 0.000 1.358 20 K HN -0.870 7.240 8.250 -0.000 0.140 0.430 21 c N 4.143 122.743 118.600 -0.000 0.000 2.796 21 c HA 0.171 4.878 4.570 -0.000 -0.136 0.394 21 c C 0.318 174.408 174.090 -0.000 0.000 1.276 21 c CA 1.886 58.215 56.329 -0.000 0.000 2.038 21 c CB -0.840 41.670 42.510 -0.000 0.000 2.709 21 c HN 0.783 9.013 8.230 -0.000 0.000 0.709 22 R N -1.356 119.144 120.500 -0.000 0.000 3.123 22 R HA 0.134 4.474 4.340 -0.000 0.000 0.268 22 R C -2.813 173.487 176.300 -0.000 0.000 0.962 22 R CA -0.811 55.289 56.100 -0.000 0.000 0.826 22 R CB 3.163 33.463 30.300 -0.000 0.000 1.532 22 R HN 0.706 8.976 8.270 -0.000 0.000 0.445 23 D N -0.046 120.354 120.400 -0.000 0.000 2.225 23 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 23 D C -1.452 174.848 176.300 -0.000 0.000 1.096 23 D CA -2.953 51.047 54.000 -0.000 0.000 0.863 23 D CB 0.878 41.678 40.800 -0.000 0.000 1.156 23 D HN 0.144 8.514 8.370 -0.000 0.000 0.450 24 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 24 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 24 P CB 0.000 31.700 31.700 -0.000 0.000 0.726