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 3oe7_1_Z DATA FIRST_RESID 121 DATA SEQUENCE AEAAIQVEVL ENLQS 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 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A C 0.000 177.584 177.584 -0.000 0.000 1.274 121 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 121 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 122 E N 0.758 120.958 120.200 -0.000 0.000 1.932 122 E HA 0.649 4.999 4.350 -0.000 0.000 0.259 122 E C 0.615 177.215 176.600 -0.000 0.000 1.099 122 E CA 0.312 56.712 56.400 -0.000 0.000 0.970 122 E CB -0.066 29.634 29.700 -0.000 0.000 1.143 122 E HN 1.614 9.974 8.360 -0.000 0.000 0.441 123 A N 0.628 123.448 122.820 -0.000 0.000 2.248 123 A HA 0.343 4.663 4.320 -0.000 0.000 0.210 123 A C 2.089 179.673 177.584 -0.000 0.000 1.174 123 A CA 1.363 53.400 52.037 -0.000 0.000 0.750 123 A CB 0.003 19.003 19.000 -0.000 0.000 0.780 123 A HN 1.177 9.327 8.150 -0.000 0.000 0.478 124 A N -1.162 121.658 122.820 -0.000 0.000 2.348 124 A HA 0.450 4.770 4.320 -0.000 0.000 0.224 124 A C 1.950 179.534 177.584 -0.000 0.000 1.227 124 A CA 0.691 52.728 52.037 -0.000 0.000 0.885 124 A CB -0.644 18.356 19.000 -0.000 0.000 0.933 124 A HN 0.958 9.108 8.150 -0.000 0.000 0.506 125 I N -1.148 119.422 120.570 -0.000 0.000 2.394 125 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 125 I C 2.570 178.687 176.117 -0.000 0.000 1.136 125 I CA 2.464 63.764 61.300 -0.000 0.000 1.425 125 I CB -1.818 36.182 38.000 -0.000 0.000 1.079 125 I HN 0.611 8.821 8.210 -0.000 0.000 0.425 126 Q N 0.024 119.824 119.800 -0.000 0.000 2.245 126 Q HA 0.236 4.576 4.340 -0.000 0.000 0.201 126 Q C 2.446 178.446 176.000 -0.000 0.000 0.955 126 Q CA 1.830 57.633 55.803 -0.000 0.000 0.870 126 Q CB -1.428 27.309 28.738 -0.000 0.000 0.945 126 Q HN 1.541 9.811 8.270 -0.000 0.000 0.461 127 V N 0.217 120.131 119.914 -0.000 0.000 2.548 127 V HA 0.040 4.160 4.120 -0.000 0.000 0.249 127 V C 2.279 178.373 176.094 -0.000 0.000 1.055 127 V CA 2.652 64.952 62.300 -0.000 0.000 1.065 127 V CB -1.160 30.663 31.823 -0.000 0.000 0.681 127 V HN 0.662 8.852 8.190 -0.000 0.000 0.462 128 E N 0.042 120.242 120.200 -0.000 0.000 2.152 128 E HA 0.121 4.471 4.350 -0.000 0.000 0.192 128 E C 2.264 178.864 176.600 -0.000 0.000 0.983 128 E CA 1.754 58.154 56.400 -0.000 0.000 0.818 128 E CB -0.979 28.721 29.700 -0.000 0.000 0.758 128 E HN 1.318 9.678 8.360 -0.000 0.000 0.467 129 V N 0.191 120.105 119.914 -0.000 0.000 2.809 129 V HA 0.321 4.441 4.120 -0.000 0.000 0.256 129 V C 2.866 178.960 176.094 -0.000 0.000 1.080 129 V CA 2.376 64.676 62.300 -0.000 0.000 1.102 129 V CB -0.546 31.277 31.823 -0.000 0.000 0.705 129 V HN 0.707 8.897 8.190 -0.000 0.000 0.475 130 L N -0.896 120.327 121.223 -0.000 0.000 2.375 130 L HA 0.424 4.764 4.340 -0.000 0.000 0.215 130 L C 2.371 179.241 176.870 -0.000 0.000 1.108 130 L CA 2.319 57.159 54.840 -0.000 0.000 0.830 130 L CB -1.450 40.609 42.059 -0.000 0.000 0.959 130 L HN 0.688 8.918 8.230 -0.000 0.000 0.457 131 E N 0.376 120.576 120.200 -0.000 0.000 2.014 131 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 131 E C 2.132 178.732 176.600 -0.000 0.000 0.980 131 E CA 1.919 58.319 56.400 -0.000 0.000 0.807 131 E CB -1.501 28.199 29.700 -0.000 0.000 0.770 131 E HN 0.882 9.242 8.360 -0.000 0.000 0.451 132 N N 0.089 118.789 118.700 -0.000 0.000 2.171 132 N HA 0.192 4.932 4.740 -0.000 0.000 0.184 132 N C 2.401 177.911 175.510 -0.000 0.000 1.021 132 N CA 2.503 55.553 53.050 -0.000 0.000 0.854 132 N CB -1.031 37.456 38.487 -0.000 0.000 0.994 132 N HN 0.971 9.351 8.380 -0.000 0.000 0.426 133 L N -0.377 120.846 121.223 -0.000 0.000 2.275 133 L HA 0.310 4.650 4.340 -0.000 0.000 0.215 133 L C 2.494 179.364 176.870 -0.000 0.000 1.119 133 L CA 2.385 57.225 54.840 -0.000 0.000 0.790 133 L CB -2.144 39.915 42.059 -0.000 0.000 0.919 133 L HN 0.985 9.215 8.230 -0.000 0.000 0.443 134 Q N -0.498 119.302 119.800 -0.000 0.000 3.007 134 Q HA 0.717 5.057 4.340 -0.000 0.000 0.263 134 Q C 1.381 177.381 176.000 -0.000 0.000 1.155 134 Q CA 0.768 56.571 55.803 -0.000 0.000 0.415 134 Q CB -1.006 27.732 28.738 -0.000 0.000 5.520 134 Q HN 1.438 9.708 8.270 -0.000 0.000 0.331 135 S N 0.000 115.700 115.700 -0.000 0.000 0.000 135 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 135 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 135 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 135 S HN 0.000 8.310 8.310 -0.000 0.000 0.000