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 1jy6_2_B DATA FIRST_RESID 12 DATA SEQUENCE TALNTXAVQK WHFVLXGYKC EILA 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 12 T HA 0.000 4.352 4.350 0.003 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 12 T CB 0.000 68.887 68.868 0.031 0.000 0.612 13 A N 8.784 131.636 122.820 0.054 0.000 2.644 13 A HA 0.451 4.839 4.320 0.112 0.000 0.343 13 A C -1.595 176.015 177.584 0.042 0.000 1.324 13 A CA -1.135 50.946 52.037 0.073 0.000 0.846 13 A CB 0.492 19.521 19.000 0.049 0.000 1.128 13 A HN 0.243 8.418 8.150 0.041 0.000 0.484 14 L N 1.430 122.686 121.223 0.056 0.000 2.334 14 L HA 0.210 4.565 4.340 0.026 0.000 0.273 14 L C -1.782 175.112 176.870 0.041 0.000 1.013 14 L CA -0.693 54.171 54.840 0.041 0.000 0.816 14 L CB 3.483 45.569 42.059 0.044 0.000 1.278 14 L HN -0.058 8.219 8.230 0.078 0.000 0.431 15 N N -0.675 118.041 118.700 0.027 0.000 2.569 15 N HA 0.167 4.927 4.740 0.032 0.000 0.254 15 N C -1.067 174.455 175.510 0.021 0.000 1.004 15 N CA -1.001 52.063 53.050 0.024 0.000 0.904 15 N CB 0.534 39.029 38.487 0.014 0.000 1.165 15 N HN 0.078 8.470 8.380 0.020 0.000 0.513 19 V N -1.446 118.489 119.914 0.035 0.000 2.966 19 V HA 0.323 4.463 4.120 0.034 0.000 0.317 19 V C -1.750 174.377 176.094 0.054 0.000 1.070 19 V CA -0.525 61.800 62.300 0.041 0.000 1.008 19 V CB 1.696 33.546 31.823 0.044 0.000 1.070 19 V HN -0.207 8.005 8.190 0.036 0.000 0.457 20 Q N 3.127 122.963 119.800 0.059 0.000 2.368 20 Q HA 0.238 4.739 4.340 0.081 -0.112 0.263 20 Q C -0.870 175.201 176.000 0.118 0.000 1.009 20 Q CA -0.719 55.129 55.803 0.076 0.000 0.818 20 Q CB 0.790 29.557 28.738 0.049 0.000 1.239 20 Q HN 0.074 8.375 8.270 0.051 0.000 0.464 21 K N 5.349 125.844 120.400 0.158 0.000 2.292 21 K HA 0.427 4.896 4.320 0.250 0.000 0.257 21 K C -1.092 175.692 176.600 0.306 0.000 0.940 21 K CA -1.281 55.142 56.287 0.227 0.000 0.811 21 K CB 1.945 34.554 32.500 0.181 0.000 1.120 21 K HN 0.250 8.589 8.250 0.149 0.000 0.428 22 W N 5.420 126.753 121.300 0.054 0.000 2.529 22 W HA 0.457 5.192 4.660 -0.149 -0.165 0.321 22 W C -2.160 174.387 176.519 0.047 0.000 1.047 22 W CA -2.441 54.882 57.345 -0.037 0.000 1.216 22 W CB 1.617 31.041 29.460 -0.059 0.000 1.357 22 W HN 0.343 8.898 8.180 0.625 0.000 0.489 23 H N 2.032 121.008 119.070 -0.156 0.000 2.489 23 H HA 0.331 4.633 4.556 -0.423 0.000 0.343 23 H C -1.583 173.577 175.328 -0.281 0.000 1.086 23 H CA -1.911 53.967 56.048 -0.284 0.000 1.198 23 H CB 1.525 31.220 29.762 -0.113 0.000 1.490 23 H HN -0.011 7.723 8.280 -0.910 0.000 0.504 24 F N 4.936 124.584 119.950 -0.503 0.000 2.532 24 F HA 0.270 4.624 4.527 -0.288 0.000 0.365 24 F C -2.042 173.655 175.800 -0.172 0.000 1.112 24 F CA -1.004 56.755 58.000 -0.402 0.000 1.082 24 F CB 0.628 39.225 39.000 -0.673 0.000 1.319 24 F HN -0.351 7.785 8.300 -0.274 0.000 0.457 25 V N 9.018 128.717 119.914 -0.359 0.000 2.288 25 V HA 0.409 4.579 4.120 -0.338 -0.253 0.266 25 V C -0.891 174.913 176.094 -0.484 0.000 1.048 25 V CA -0.710 61.381 62.300 -0.348 0.000 0.842 25 V CB 0.485 32.228 31.823 -0.134 0.000 1.064 25 V HN 0.170 8.265 8.190 -0.158 0.000 0.472 29 Y N 0.781 121.002 120.300 -0.132 0.000 2.328 29 Y HA 0.078 4.573 4.550 -0.092 0.000 0.333 29 Y C -1.778 174.030 175.900 -0.154 0.000 0.958 29 Y CA -0.942 57.081 58.100 -0.127 0.000 1.167 29 Y CB 2.082 40.461 38.460 -0.134 0.000 1.151 29 Y HN -0.591 7.782 8.280 0.155 0.000 0.470 30 K N 6.106 126.472 120.400 -0.057 0.000 2.300 30 K HA 0.283 4.558 4.320 -0.075 0.000 0.264 30 K C -1.258 175.315 176.600 -0.045 0.000 1.083 30 K CA -0.703 55.544 56.287 -0.066 0.000 0.958 30 K CB 0.269 32.721 32.500 -0.079 0.000 1.318 30 K HN 0.306 8.480 8.250 -0.126 0.000 0.448 31 C N 6.988 126.266 119.300 -0.037 0.000 2.291 31 C HA 0.204 4.659 4.460 -0.007 0.000 0.322 31 C C -1.782 173.174 174.990 -0.057 0.000 1.205 31 C CA -0.930 58.078 59.018 -0.017 0.000 1.495 31 C CB 0.606 28.368 27.740 0.036 0.000 2.127 31 C HN 0.543 8.733 8.230 -0.066 0.000 0.452 32 E N 8.307 128.486 120.200 -0.035 0.000 2.187 32 E HA 0.335 4.638 4.350 -0.078 0.000 0.268 32 E C -1.604 175.001 176.600 0.009 0.000 0.896 32 E CA -0.889 55.493 56.400 -0.030 0.000 0.766 32 E CB 2.406 32.099 29.700 -0.012 0.000 1.142 32 E HN 0.317 8.665 8.360 -0.020 0.000 0.408 33 I N 5.113 125.704 120.570 0.035 0.000 2.465 33 I HA 0.259 4.476 4.170 0.078 0.000 0.291 33 I C -1.938 174.261 176.117 0.136 0.000 1.014 33 I CA -0.630 60.731 61.300 0.102 0.000 1.093 33 I CB 2.228 40.327 38.000 0.165 0.000 1.267 33 I HN 0.016 8.227 8.210 0.001 0.000 0.431 34 L N 2.297 123.582 121.223 0.104 0.000 2.309 34 L HA 0.544 4.956 4.340 0.119 0.000 0.282 34 L C -1.224 175.702 176.870 0.092 0.000 1.036 34 L CA -0.436 54.462 54.840 0.098 0.000 0.806 34 L CB 1.309 43.408 42.059 0.066 0.000 1.220 34 L HN 0.029 8.308 8.230 0.083 0.000 0.429 35 A N 0.000 122.875 122.820 0.091 0.000 2.254 35 A HA 0.000 4.358 4.320 0.064 0.000 0.244 35 A CA 0.000 52.079 52.037 0.070 0.000 0.836 35 A CB 0.000 19.043 19.000 0.072 0.000 0.831 35 A HN 0.000 8.210 8.150 0.099 0.000 0.486