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 2h1c_1_B DATA FIRST_RESID 46 DATA SEQUENCE VRLGSMLASI GQEIGGVEL 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 46 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 46 V C 0.000 176.094 176.094 -0.000 0.000 1.182 46 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 46 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 47 R N 1.283 121.783 120.500 -0.000 0.000 2.369 47 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 47 R C 0.810 177.110 176.300 -0.000 0.000 1.141 47 R CA -0.284 55.816 56.100 -0.000 0.000 1.116 47 R CB 1.259 31.559 30.300 -0.000 0.000 1.135 47 R HN 0.410 8.680 8.270 -0.000 0.000 0.529 48 L N 2.660 123.883 121.223 -0.000 0.000 2.042 48 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 48 L C 1.950 178.820 176.870 -0.000 0.000 1.076 48 L CA 2.235 57.075 54.840 -0.000 0.000 0.749 48 L CB -0.535 41.524 42.059 -0.000 0.000 0.893 48 L HN 0.677 8.907 8.230 -0.000 0.000 0.432 49 G N -1.818 106.982 108.800 -0.000 0.000 2.421 49 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 49 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 49 G C 1.702 176.602 174.900 -0.000 0.000 1.171 49 G CA 0.887 45.987 45.100 -0.000 0.000 0.775 49 G HN 0.473 8.763 8.290 -0.000 0.000 0.543 50 S N -0.381 115.319 115.700 -0.000 0.000 2.382 50 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 50 S C 2.332 176.932 174.600 -0.000 0.000 1.027 50 S CA 1.563 59.763 58.200 -0.000 0.000 0.991 50 S CB -0.318 62.882 63.200 -0.000 0.000 0.823 50 S HN 0.271 8.581 8.310 -0.000 0.000 0.469 51 M N 0.978 120.578 119.600 -0.000 0.000 2.086 51 M HA -0.052 4.428 4.480 -0.000 0.000 0.261 51 M C 1.873 178.173 176.300 -0.000 0.000 1.067 51 M CA 1.650 56.950 55.300 -0.000 0.000 1.116 51 M CB -1.015 31.585 32.600 -0.000 0.000 1.348 51 M HN 0.402 8.692 8.290 -0.000 0.000 0.407 52 L N -0.183 121.040 121.223 -0.000 0.000 2.072 52 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 52 L C 2.679 179.549 176.870 -0.000 0.000 1.079 52 L CA 1.013 55.853 54.840 -0.000 0.000 0.752 52 L CB -1.011 41.048 42.059 -0.000 0.000 0.906 52 L HN 0.317 8.547 8.230 -0.000 0.000 0.436 53 A N -0.854 121.966 122.820 -0.000 0.000 1.940 53 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 53 A C 2.546 180.130 177.584 -0.000 0.000 1.176 53 A CA 2.081 54.118 52.037 -0.000 0.000 0.631 53 A CB -0.663 18.337 19.000 -0.000 0.000 0.814 53 A HN 0.353 8.503 8.150 -0.000 0.000 0.446 54 S N -0.607 115.093 115.700 -0.000 0.000 2.382 54 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 54 S C 1.881 176.481 174.600 -0.000 0.000 1.027 54 S CA 1.341 59.541 58.200 -0.000 0.000 0.991 54 S CB -0.402 62.798 63.200 -0.000 0.000 0.823 54 S HN 0.406 8.716 8.310 -0.000 0.000 0.469 55 I N 1.638 122.208 120.570 -0.000 0.000 2.202 55 I HA -0.058 4.112 4.170 -0.000 0.000 0.242 55 I C 2.743 178.860 176.117 -0.000 0.000 1.091 55 I CA 1.477 62.778 61.300 -0.000 0.000 1.368 55 I CB -2.086 35.913 38.000 -0.000 0.000 1.058 55 I HN 0.413 8.623 8.210 -0.000 0.000 0.410 56 G N 0.423 109.223 108.800 -0.000 0.000 2.442 56 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 56 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 56 G C 1.538 176.438 174.900 -0.000 0.000 1.141 56 G CA 0.364 45.464 45.100 -0.000 0.000 0.763 56 G HN 0.338 8.628 8.290 -0.000 0.000 0.554 57 Q N 0.614 120.414 119.800 -0.000 0.000 2.119 57 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 57 Q C 2.572 178.572 176.000 -0.000 0.000 0.972 57 Q CA 1.653 57.456 55.803 -0.000 0.000 0.847 57 Q CB -0.390 28.348 28.738 -0.000 0.000 0.903 57 Q HN 0.912 9.182 8.270 -0.000 0.000 0.433 58 E N 0.660 120.860 120.200 -0.000 0.000 2.204 58 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 58 E C 1.873 178.473 176.600 -0.000 0.000 0.989 58 E CA 1.163 57.563 56.400 -0.000 0.000 0.824 58 E CB -0.481 29.219 29.700 -0.000 0.000 0.756 58 E HN 0.542 8.902 8.360 -0.000 0.000 0.477 59 I N -3.556 117.014 120.570 -0.000 0.000 3.783 59 I HA 0.474 4.644 4.170 -0.000 0.000 0.310 59 I C 1.468 177.585 176.117 -0.000 0.000 1.274 59 I CA 0.361 61.661 61.300 -0.000 0.000 1.294 59 I CB 0.551 38.551 38.000 -0.000 0.000 1.051 59 I HN 0.187 8.397 8.210 -0.000 0.000 0.435 60 G N 1.051 109.851 108.800 -0.000 0.000 2.176 60 G HA2 0.032 3.992 3.960 -0.000 0.000 0.232 60 G HA3 0.032 3.992 3.960 -0.000 0.000 0.232 60 G C 0.674 175.574 174.900 -0.000 0.000 0.986 60 G CA -0.161 44.939 45.100 -0.000 0.000 0.643 60 G HN 1.572 9.862 8.290 -0.000 0.000 0.522 61 G N -2.221 106.579 108.800 -0.000 0.000 2.721 61 G HA2 0.489 4.449 3.960 -0.000 0.000 0.686 61 G HA3 0.489 4.449 3.960 -0.000 0.000 0.686 61 G C 0.020 174.920 174.900 -0.000 0.000 1.236 61 G CA 0.387 45.487 45.100 -0.000 0.000 0.786 61 G HN 2.202 10.492 8.290 -0.000 0.000 0.616 62 V N -2.590 117.324 119.914 -0.000 0.000 3.206 62 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 62 V C -0.751 175.343 176.094 -0.000 0.000 1.257 62 V CA -1.220 61.080 62.300 -0.000 0.000 1.057 62 V CB 2.316 34.139 31.823 -0.000 0.000 1.075 62 V HN 0.877 9.067 8.190 -0.000 0.000 0.443 63 E N 2.408 122.608 120.200 -0.000 0.000 2.121 63 E HA 0.624 4.974 4.350 -0.000 0.000 0.255 63 E C -0.893 175.707 176.600 -0.000 0.000 0.906 63 E CA -0.076 56.324 56.400 -0.000 0.000 0.745 63 E CB 1.602 31.302 29.700 -0.000 0.000 1.155 63 E HN 0.670 9.030 8.360 -0.000 0.000 0.424 64 L N 0.000 121.223 121.223 -0.000 0.000 2.949 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 64 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 64 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 64 L HN 0.000 8.230 8.230 -0.000 0.000 0.502