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 1mhi_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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.367 3.960 -0.989 0.000 0.244 1 G C 0.000 174.277 174.900 -1.038 0.000 0.946 1 G CA 0.000 44.653 45.100 -0.745 0.000 0.502 2 I N -2.466 117.695 120.570 -0.682 0.000 3.632 2 I HA 0.471 4.392 4.170 -0.414 0.000 0.246 2 I C 0.255 176.238 176.117 -0.224 0.000 1.125 2 I CA 0.848 61.890 61.300 -0.429 0.000 1.519 2 I CB 0.703 38.514 38.000 -0.315 0.000 1.555 2 I HN -0.495 7.406 8.210 -0.516 0.000 0.452 3 V N -0.833 118.976 119.914 -0.176 0.000 2.315 3 V HA -0.426 3.639 4.120 -0.093 0.000 0.237 3 V C 0.525 176.565 176.094 -0.090 0.000 0.979 3 V CA 3.166 65.400 62.300 -0.111 0.000 1.057 3 V CB -1.995 29.771 31.823 -0.096 0.000 0.710 3 V HN -0.153 7.921 8.190 -0.193 0.000 0.515 4 E N -2.976 117.178 120.200 -0.078 0.000 2.352 4 E HA -0.051 4.397 4.350 -0.049 -0.127 0.197 4 E C -0.460 176.106 176.600 -0.055 0.000 1.224 4 E CA 0.864 57.230 56.400 -0.057 0.000 1.118 4 E CB -2.094 27.579 29.700 -0.045 0.000 1.198 4 E HN 0.407 8.719 8.360 -0.080 0.000 0.454 5 Q N -4.080 115.677 119.800 -0.072 0.000 2.506 5 Q HA 0.144 4.459 4.340 -0.041 0.000 0.239 5 Q C 0.452 176.408 176.000 -0.073 0.000 0.782 5 Q CA 1.006 56.771 55.803 -0.064 0.000 0.972 5 Q CB 2.298 30.988 28.738 -0.079 0.000 1.304 5 Q HN -0.011 8.052 8.270 -0.088 0.155 0.534 6 c N -1.507 117.033 118.600 -0.099 0.000 3.403 6 c HA 0.229 4.856 4.570 -0.108 -0.123 0.317 6 c C -0.006 174.036 174.090 -0.081 0.000 1.346 6 c CA 2.352 58.614 56.329 -0.110 0.000 1.743 6 c CB 2.799 45.218 42.510 -0.152 0.000 2.308 6 c HN 0.997 9.064 8.230 -0.112 0.097 0.675 7 C N 1.494 120.752 119.300 -0.069 0.000 2.508 7 C HA 0.193 4.627 4.460 -0.044 0.000 0.303 7 C C 0.026 174.993 174.990 -0.038 0.000 1.496 7 C CA 1.093 60.081 59.018 -0.050 0.000 2.041 7 C CB 1.263 28.971 27.740 -0.053 0.000 2.011 7 C HN 0.317 8.501 8.230 -0.077 0.000 0.655 8 T N 5.121 119.651 114.554 -0.040 0.000 3.389 8 T HA 0.133 4.469 4.350 -0.023 0.000 0.238 8 T C -1.728 172.955 174.700 -0.028 0.000 1.178 8 T CA 1.233 63.315 62.100 -0.030 0.000 1.117 8 T CB -1.408 67.442 68.868 -0.030 0.000 1.177 8 T HN -0.137 7.968 8.240 -0.050 0.105 0.653 9 S N 0.275 115.960 115.700 -0.026 0.000 2.538 9 S HA -0.070 4.394 4.470 -0.010 0.000 0.280 9 S C -2.308 172.278 174.600 -0.024 0.000 0.931 9 S CA 0.075 58.264 58.200 -0.019 0.000 1.135 9 S CB 0.460 63.648 63.200 -0.021 0.000 1.419 9 S HN -0.323 7.863 8.310 -0.027 0.109 0.451 10 I N 0.358 120.921 120.570 -0.012 0.000 2.500 10 I HA 0.244 4.385 4.170 -0.048 0.000 0.286 10 I C -0.707 175.402 176.117 -0.014 0.000 1.063 10 I CA -0.269 61.021 61.300 -0.016 0.000 1.062 10 I CB 2.981 40.998 38.000 0.028 0.000 1.223 10 I HN 0.181 8.392 8.210 0.001 0.000 0.435 11 c N 2.501 121.001 118.600 -0.168 0.000 4.150 11 c HA 0.232 4.721 4.570 -0.134 0.000 0.330 11 c C 0.235 173.539 174.090 -1.310 0.000 1.905 11 c CA -1.588 54.484 56.329 -0.429 0.000 1.724 11 c CB 2.093 44.513 42.510 -0.150 0.000 3.096 11 c HN 0.594 8.715 8.230 -0.182 0.000 0.601 12 S N 3.653 118.895 115.700 -0.763 0.000 2.998 12 S HA -0.294 4.185 4.470 -0.335 -0.211 0.348 12 S C 0.296 174.651 174.600 -0.410 0.000 1.210 12 S CA 1.936 59.839 58.200 -0.496 0.000 1.118 12 S CB -0.731 62.354 63.200 -0.192 0.000 0.832 12 S HN -0.096 7.965 8.310 -0.416 0.000 0.516 13 L N -1.513 119.581 121.223 -0.215 0.000 1.988 13 L HA -0.355 3.995 4.340 0.017 0.000 0.496 13 L C 0.888 177.804 176.870 0.077 0.000 0.715 13 L CA 3.024 57.875 54.840 0.018 0.000 3.243 13 L CB -1.765 40.386 42.059 0.153 0.000 0.660 13 L HN -0.390 7.878 8.230 -0.222 -0.171 0.775 14 Y N -1.704 118.617 120.300 0.035 0.000 2.081 14 Y HA -0.418 4.136 4.550 0.007 0.000 0.280 14 Y C 2.058 177.974 175.900 0.027 0.000 1.163 14 Y CA 1.770 59.883 58.100 0.023 0.000 1.135 14 Y CB -1.233 37.243 38.460 0.026 0.000 0.970 14 Y HN -0.686 7.561 8.280 0.128 0.110 0.498 15 Q N -2.044 117.754 119.800 -0.003 0.000 1.994 15 Q HA -0.265 4.133 4.340 0.096 0.000 0.198 15 Q C 2.007 178.094 176.000 0.145 0.000 0.976 15 Q CA 2.092 57.965 55.803 0.117 0.000 0.828 15 Q CB -0.759 28.058 28.738 0.131 0.000 0.894 15 Q HN -0.450 7.622 8.270 -0.348 -0.011 0.432 16 L N -0.299 121.041 121.223 0.194 0.000 2.201 16 L HA -0.622 3.959 4.340 0.402 0.000 0.233 16 L C 2.092 178.958 176.870 -0.006 0.000 1.115 16 L CA 3.248 58.203 54.840 0.192 0.000 0.840 16 L CB -0.941 41.159 42.059 0.069 0.000 0.924 16 L HN -0.245 8.030 8.230 0.076 0.000 0.450 17 E N -1.558 118.585 120.200 -0.095 0.000 2.072 17 E HA -0.497 3.797 4.350 -0.093 0.000 0.218 17 E C 2.712 179.100 176.600 -0.354 0.000 1.051 17 E CA 2.848 59.153 56.400 -0.159 0.000 0.880 17 E CB -0.818 28.819 29.700 -0.106 0.000 0.783 17 E HN -0.502 7.825 8.360 -0.034 0.012 0.473 18 N N -1.441 116.891 118.700 -0.614 0.000 2.310 18 N HA -0.338 4.120 4.740 -0.468 0.000 0.193 18 N C 1.370 176.245 175.510 -1.058 0.000 1.001 18 N CA 2.589 55.098 53.050 -0.902 0.000 0.890 18 N CB 0.132 38.028 38.487 -0.986 0.000 0.972 18 N HN -0.198 7.896 8.380 -0.476 0.000 0.445 19 Y N -4.155 116.140 120.300 -0.008 0.000 2.701 19 Y HA 0.212 4.758 4.550 -0.007 0.000 0.275 19 Y C 2.004 177.900 175.900 -0.008 0.000 1.133 19 Y CA 0.311 58.406 58.100 -0.009 0.000 1.241 19 Y CB 0.311 38.762 38.460 -0.015 0.000 1.389 19 Y HN -0.166 7.308 8.280 -1.020 0.194 0.486 20 C N -0.150 119.190 119.300 0.067 0.000 2.398 20 C HA -0.351 4.147 4.460 0.062 0.000 0.276 20 C C 1.438 176.431 174.990 0.005 0.000 1.222 20 C CA 1.700 60.743 59.018 0.042 0.000 1.746 20 C CB 0.642 28.402 27.740 0.032 0.000 2.039 20 C HN 0.249 8.512 8.230 0.056 0.000 0.470 21 N N 0.000 118.681 118.700 -0.031 0.000 1.763 21 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 21 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 21 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 21 N HN 0.000 8.328 8.380 -0.062 0.015 0.667