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 2h4b_1_C DATA FIRST_RESID 11 DATA SEQUENCE PVEDLIRFYN DLQQYLNVVT RHRY 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 11 P HA 0.000 4.413 4.420 -0.012 0.000 0.216 11 P C 0.000 177.303 177.300 0.004 0.000 1.155 11 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 11 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 12 V N -1.362 118.560 119.914 0.013 0.000 2.469 12 V HA -0.408 3.737 4.120 0.041 0.000 0.251 12 V C 1.608 177.723 176.094 0.034 0.000 1.064 12 V CA 2.758 65.073 62.300 0.026 0.000 1.066 12 V CB 0.185 32.015 31.823 0.013 0.000 0.667 12 V HN 0.133 8.327 8.190 0.007 0.000 0.461 13 E N -1.223 118.992 120.200 0.024 0.000 2.047 13 E HA -0.303 4.065 4.350 0.030 0.000 0.191 13 E C 2.468 179.096 176.600 0.045 0.000 0.987 13 E CA 3.124 59.541 56.400 0.029 0.000 0.799 13 E CB -0.419 29.291 29.700 0.017 0.000 0.752 13 E HN 0.259 8.597 8.360 0.015 0.031 0.449 14 D N 0.643 121.064 120.400 0.035 0.000 2.178 14 D HA -0.215 4.452 4.640 0.045 0.000 0.201 14 D C 2.551 178.914 176.300 0.105 0.000 0.980 14 D CA 2.661 56.685 54.000 0.040 0.000 0.842 14 D CB 0.020 40.812 40.800 -0.014 0.000 0.948 14 D HN -0.510 7.871 8.370 0.018 0.000 0.472 15 L N -0.276 121.023 121.223 0.127 0.000 2.191 15 L HA -0.259 4.348 4.340 0.445 0.000 0.212 15 L C 1.182 178.215 176.870 0.272 0.000 1.103 15 L CA 2.752 57.753 54.840 0.268 0.000 0.769 15 L CB 0.097 42.277 42.059 0.200 0.000 0.908 15 L HN -0.211 7.960 8.230 0.075 0.104 0.438 16 I N -2.230 118.437 120.570 0.162 0.000 2.286 16 I HA -0.479 3.771 4.170 0.134 0.000 0.248 16 I C 1.835 178.054 176.117 0.170 0.000 1.115 16 I CA 3.352 64.735 61.300 0.138 0.000 1.392 16 I CB -0.328 37.718 38.000 0.078 0.000 1.065 16 I HN -0.612 7.518 8.210 0.116 0.150 0.418 17 R N -3.299 117.302 120.500 0.168 0.000 2.359 17 R HA -0.066 4.348 4.340 0.124 0.000 0.231 17 R C 0.050 176.482 176.300 0.219 0.000 0.913 17 R CA 0.319 56.510 56.100 0.153 0.000 1.075 17 R CB -0.231 30.134 30.300 0.109 0.000 1.087 17 R HN -0.517 7.740 8.270 0.158 0.108 0.515 18 F N -0.930 119.068 119.950 0.081 0.000 2.577 18 F HA 0.179 4.729 4.527 0.040 0.000 0.276 18 F C -0.022 175.830 175.800 0.086 0.000 1.032 18 F CA 0.565 58.606 58.000 0.069 0.000 1.297 18 F CB 1.842 40.880 39.000 0.063 0.000 1.061 18 F HN -0.533 7.787 8.300 0.372 0.203 0.680 19 Y N 1.763 121.999 120.300 -0.106 0.000 2.114 19 Y HA -0.614 3.697 4.550 -0.399 0.000 0.282 19 Y C 1.113 176.911 175.900 -0.170 0.000 1.165 19 Y CA 4.327 62.303 58.100 -0.207 0.000 1.148 19 Y CB -0.019 38.425 38.460 -0.027 0.000 0.972 19 Y HN 0.551 8.960 8.280 0.400 0.111 0.504 20 N N -2.183 116.432 118.700 -0.142 0.000 2.069 20 N HA -0.363 4.207 4.740 -0.283 0.000 0.191 20 N C 2.664 178.035 175.510 -0.232 0.000 1.031 20 N CA 2.968 55.914 53.050 -0.172 0.000 0.852 20 N CB -0.571 37.928 38.487 0.021 0.000 1.018 20 N HN -0.210 8.248 8.380 0.130 0.000 0.423 21 D N -0.141 120.154 120.400 -0.174 0.000 2.149 21 D HA -0.180 4.395 4.640 -0.108 0.000 0.201 21 D C 2.107 178.280 176.300 -0.211 0.000 0.972 21 D CA 3.524 57.439 54.000 -0.142 0.000 0.835 21 D CB 0.130 40.896 40.800 -0.057 0.000 0.966 21 D HN -0.597 7.704 8.370 -0.114 0.000 0.476 22 L N -0.057 120.935 121.223 -0.386 0.000 2.261 22 L HA -0.410 3.797 4.340 -0.222 0.000 0.216 22 L C 0.681 177.392 176.870 -0.265 0.000 1.114 22 L CA 2.814 57.415 54.840 -0.398 0.000 0.777 22 L CB -0.158 41.410 42.059 -0.820 0.000 0.910 22 L HN 0.274 8.106 8.230 -0.488 0.106 0.440 23 Q N -1.650 117.944 119.800 -0.343 0.000 2.234 23 Q HA -0.464 3.719 4.340 -0.262 0.000 0.206 23 Q C 2.235 178.165 176.000 -0.117 0.000 0.980 23 Q CA 2.793 58.440 55.803 -0.260 0.000 0.869 23 Q CB -0.788 27.766 28.738 -0.306 0.000 0.912 23 Q HN -0.298 7.673 8.270 -0.431 0.041 0.436 24 Q N -0.486 119.257 119.800 -0.094 0.000 2.137 24 Q HA -0.292 4.017 4.340 -0.052 0.000 0.198 24 Q C 1.998 178.006 176.000 0.014 0.000 0.960 24 Q CA 2.573 58.350 55.803 -0.042 0.000 0.847 24 Q CB 0.095 28.810 28.738 -0.038 0.000 0.915 24 Q HN -0.122 7.932 8.270 -0.127 0.140 0.448 25 Y N 1.191 121.438 120.300 -0.088 0.000 2.128 25 Y HA -0.364 4.163 4.550 -0.038 0.000 0.284 25 Y C 1.501 177.385 175.900 -0.027 0.000 1.154 25 Y CA 2.011 60.078 58.100 -0.055 0.000 1.149 25 Y CB -0.427 37.995 38.460 -0.063 0.000 0.976 25 Y HN -0.787 7.445 8.280 0.074 0.093 0.505 26 L N -2.388 118.637 121.223 -0.330 0.000 2.191 26 L HA -0.440 3.540 4.340 -0.600 0.000 0.212 26 L C 1.886 178.667 176.870 -0.149 0.000 1.103 26 L CA 3.168 57.819 54.840 -0.314 0.000 0.769 26 L CB -0.541 41.462 42.059 -0.093 0.000 0.908 26 L HN -0.120 8.010 8.230 -0.166 0.000 0.438 27 N N -0.564 118.104 118.700 -0.053 0.000 2.142 27 N HA -0.246 4.380 4.740 -0.190 0.000 0.186 27 N C 2.426 177.856 175.510 -0.133 0.000 1.023 27 N CA 3.688 56.687 53.050 -0.085 0.000 0.852 27 N CB 0.044 38.501 38.487 -0.049 0.000 0.998 27 N HN -0.839 7.381 8.380 -0.037 0.138 0.424 28 V N 0.428 120.289 119.914 -0.088 0.000 2.307 28 V HA -0.397 3.701 4.120 -0.037 0.000 0.245 28 V C 2.556 178.598 176.094 -0.087 0.000 1.045 28 V CA 4.271 66.544 62.300 -0.045 0.000 1.024 28 V CB -0.095 31.758 31.823 0.050 0.000 0.651 28 V HN -0.222 7.852 8.190 -0.061 0.079 0.449 29 V N -1.222 118.589 119.914 -0.172 0.000 2.252 29 V HA -0.407 3.660 4.120 -0.089 0.000 0.249 29 V C 1.166 177.167 176.094 -0.155 0.000 1.056 29 V CA 3.415 65.608 62.300 -0.178 0.000 1.022 29 V CB -0.079 31.543 31.823 -0.335 0.000 0.641 29 V HN 0.032 8.065 8.190 -0.262 0.000 0.445 30 T N -6.943 107.477 114.554 -0.224 0.000 3.129 30 T HA -0.014 4.226 4.350 -0.185 0.000 0.251 30 T C -0.185 174.374 174.700 -0.235 0.000 1.117 30 T CA -0.252 61.690 62.100 -0.262 0.000 1.034 30 T CB 0.249 68.832 68.868 -0.476 0.000 0.968 30 T HN -0.434 7.645 8.240 -0.268 0.000 0.526 31 R N -1.382 119.020 120.500 -0.163 0.000 3.610 31 R HA -0.479 3.885 4.340 -0.064 -0.062 0.274 31 R C -0.671 175.581 176.300 -0.080 0.000 1.123 31 R CA 1.104 57.147 56.100 -0.095 0.000 0.747 31 R CB -2.558 27.701 30.300 -0.069 0.000 1.149 31 R HN -0.325 7.632 8.270 -0.153 0.222 0.471 32 H N -3.367 115.513 119.070 -0.317 0.000 2.680 32 H HA -0.403 3.772 4.556 -0.635 0.000 0.328 32 H C -1.216 173.940 175.328 -0.287 0.000 1.139 32 H CA 1.308 57.144 56.048 -0.352 0.000 1.124 32 H CB -0.954 28.721 29.762 -0.146 0.000 1.584 32 H HN 0.071 8.183 8.280 -0.233 0.028 0.410 33 R N -1.089 119.155 120.500 -0.427 0.000 2.698 33 R HA 0.155 4.340 4.340 -0.257 0.000 0.422 33 R C -1.232 174.950 176.300 -0.195 0.000 1.073 33 R CA -1.156 54.779 56.100 -0.275 0.000 1.054 33 R CB 0.981 31.173 30.300 -0.181 0.000 1.373 33 R HN -0.048 7.867 8.270 -0.592 0.000 0.593 34 Y N 0.000 120.261 120.300 -0.064 0.000 2.660 34 Y HA 0.000 4.533 4.550 -0.029 0.000 0.201 34 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 34 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 34 Y HN 0.000 8.088 8.280 -0.320 0.000 0.758