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 1l4x_1_H DATA FIRST_RESID 1 DATA SEQUENCE DELERAIREL AARIK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 E N 0.522 120.722 120.200 -0.000 0.000 2.051 2 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 2 E C 1.933 178.533 176.600 -0.000 0.000 0.991 2 E CA 0.793 57.193 56.400 -0.000 0.000 0.799 2 E CB 0.093 29.793 29.700 -0.000 0.000 0.748 2 E HN 0.323 8.683 8.360 -0.000 0.000 0.449 3 L N 1.788 123.011 121.223 -0.000 0.000 2.027 3 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 3 L C 2.290 179.160 176.870 -0.000 0.000 1.074 3 L CA 2.002 56.842 54.840 -0.000 0.000 0.745 3 L CB -0.709 41.350 42.059 -0.000 0.000 0.898 3 L HN 0.106 8.336 8.230 -0.000 0.000 0.433 4 E N -0.480 119.720 120.200 -0.000 0.000 2.097 4 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 4 E C 2.292 178.892 176.600 -0.000 0.000 1.000 4 E CA 1.498 57.898 56.400 -0.000 0.000 0.804 4 E CB -0.085 29.615 29.700 -0.000 0.000 0.740 4 E HN 0.516 8.876 8.360 -0.000 0.000 0.454 5 R N -0.241 120.259 120.500 -0.000 0.000 2.090 5 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 5 R C 2.445 178.745 176.300 -0.000 0.000 1.110 5 R CA 0.887 56.987 56.100 -0.000 0.000 0.973 5 R CB -0.209 30.090 30.300 -0.000 0.000 0.869 5 R HN 0.184 8.454 8.270 -0.000 0.000 0.440 6 A N 1.141 123.961 122.820 -0.000 0.000 1.933 6 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 6 A C 2.087 179.671 177.584 -0.000 0.000 1.175 6 A CA 1.217 53.254 52.037 -0.000 0.000 0.628 6 A CB -0.386 18.614 19.000 -0.000 0.000 0.814 6 A HN 0.175 8.325 8.150 -0.000 0.000 0.444 7 I N -0.881 119.689 120.570 -0.000 0.000 2.286 7 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 7 I C 2.686 178.803 176.117 -0.000 0.000 1.104 7 I CA 1.065 62.365 61.300 -0.000 0.000 1.397 7 I CB -0.247 37.753 38.000 -0.000 0.000 1.072 7 I HN 0.276 8.486 8.210 -0.000 0.000 0.417 8 R N 0.668 121.168 120.500 -0.000 0.000 2.115 8 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 8 R C 1.969 178.269 176.300 -0.000 0.000 1.111 8 R CA 1.255 57.355 56.100 -0.000 0.000 0.976 8 R CB -0.373 29.927 30.300 -0.000 0.000 0.870 8 R HN 0.475 8.745 8.270 -0.000 0.000 0.445 9 E N 0.741 120.941 120.200 -0.000 0.000 2.152 9 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 9 E C 1.849 178.449 176.600 -0.000 0.000 0.983 9 E CA 0.562 56.962 56.400 -0.000 0.000 0.818 9 E CB -0.015 29.685 29.700 -0.000 0.000 0.758 9 E HN 0.096 8.456 8.360 -0.000 0.000 0.467 10 L N 0.998 122.221 121.223 -0.000 0.000 2.044 10 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 10 L C 2.217 179.087 176.870 -0.000 0.000 1.075 10 L CA 1.982 56.822 54.840 -0.000 0.000 0.747 10 L CB -0.707 41.352 42.059 -0.000 0.000 0.903 10 L HN 0.029 8.259 8.230 -0.000 0.000 0.435 11 A N -0.223 122.597 122.820 -0.000 0.000 1.940 11 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 11 A C 2.441 180.025 177.584 -0.000 0.000 1.176 11 A CA 1.921 53.958 52.037 -0.000 0.000 0.631 11 A CB -1.233 17.767 19.000 -0.000 0.000 0.814 11 A HN 0.615 8.765 8.150 -0.000 0.000 0.446 12 A N -0.692 122.128 122.820 -0.000 0.000 1.969 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 12 A C 2.260 179.844 177.584 -0.000 0.000 1.169 12 A CA 1.582 53.620 52.037 -0.000 0.000 0.635 12 A CB -0.434 18.566 19.000 -0.000 0.000 0.810 12 A HN 0.538 8.688 8.150 -0.000 0.000 0.445 13 R N 0.182 120.682 120.500 -0.000 0.000 2.093 13 R HA 0.045 4.385 4.340 -0.000 0.000 0.224 13 R C 1.401 177.701 176.300 -0.000 0.000 1.101 13 R CA 1.579 57.679 56.100 -0.000 0.000 0.979 13 R CB -0.163 30.137 30.300 -0.000 0.000 0.877 13 R HN 0.677 8.947 8.270 -0.000 0.000 0.441 14 I N -0.726 119.844 120.570 -0.000 0.000 3.833 14 I HA 0.216 4.386 4.170 -0.000 0.000 0.328 14 I C -0.379 175.738 176.117 -0.000 0.000 1.554 14 I CA -0.831 60.469 61.300 -0.000 0.000 1.116 14 I CB 0.221 38.221 38.000 -0.000 0.000 1.182 14 I HN -0.100 8.110 8.210 -0.000 0.000 0.459 15 K N 0.000 120.400 120.400 -0.000 0.000 0.000 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 15 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 15 K HN 0.000 8.250 8.250 -0.000 0.000 0.000