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 1dva_1_X DATA FIRST_RESID 1 DATA SEQUENCE ALcDDPRVDR WYcQFVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 L N 0.827 122.095 121.223 0.074 0.000 2.156 2 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 2 L C 2.739 179.658 176.870 0.082 0.000 1.095 2 L CA 1.940 56.813 54.840 0.055 0.000 0.770 2 L CB -0.646 41.439 42.059 0.044 0.000 0.914 2 L HN 0.989 nan 8.230 nan 0.000 0.439 3 c N 1.020 119.699 118.600 0.131 0.000 2.403 3 c HA -0.223 4.347 4.570 -0.000 0.000 0.277 3 c C 2.328 176.463 174.090 0.076 0.000 1.248 3 c CA 1.193 57.597 56.329 0.126 0.000 1.762 3 c CB -0.752 41.832 42.510 0.123 0.000 2.014 3 c HN 0.520 nan 8.230 nan 0.000 0.486 4 D N 0.396 120.830 120.400 0.056 0.000 2.239 4 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 4 D C 0.736 177.054 176.300 0.031 0.000 0.993 4 D CA 1.259 55.282 54.000 0.038 0.000 0.874 4 D CB -0.532 40.286 40.800 0.029 0.000 0.922 4 D HN 0.630 nan 8.370 nan 0.000 0.464 5 D N -0.471 119.947 120.400 0.029 0.000 2.316 5 D HA 0.057 4.696 4.640 -0.000 0.000 0.245 5 D C -1.720 174.593 176.300 0.022 0.000 1.171 5 D CA -2.027 51.983 54.000 0.017 0.000 0.856 5 D CB 1.777 42.577 40.800 0.001 0.000 1.090 5 D HN -0.109 nan 8.370 nan 0.000 0.476 6 P HA -0.129 nan 4.420 nan 0.000 0.219 6 P C 0.895 178.207 177.300 0.020 0.000 1.146 6 P CA 0.887 64.000 63.100 0.022 0.000 0.808 6 P CB 0.022 31.732 31.700 0.016 0.000 0.779 7 R N -0.503 120.002 120.500 0.009 0.000 2.423 7 R HA 0.166 4.506 4.340 -0.000 0.000 0.248 7 R C -0.611 175.690 176.300 0.001 0.000 1.019 7 R CA 0.129 56.231 56.100 0.005 0.000 1.119 7 R CB -0.612 29.686 30.300 -0.004 0.000 1.176 7 R HN 0.021 nan 8.270 nan 0.000 0.526 8 V N 1.196 121.120 119.914 0.016 0.000 2.667 8 V HA 0.098 4.218 4.120 -0.000 0.000 0.308 8 V C -0.046 176.106 176.094 0.097 0.000 1.048 8 V CA -1.091 61.221 62.300 0.020 0.000 0.928 8 V CB 1.858 33.680 31.823 -0.001 0.000 1.004 8 V HN 0.170 nan 8.190 nan 0.000 0.444 9 D N 2.828 123.311 120.400 0.139 0.000 2.533 9 D HA -0.034 4.605 4.640 -0.000 0.000 0.236 9 D C 1.205 177.711 176.300 0.343 0.000 1.137 9 D CA 0.180 54.324 54.000 0.239 0.000 0.867 9 D CB 0.753 41.752 40.800 0.332 0.000 1.170 9 D HN 0.369 nan 8.370 nan 0.000 0.474 10 R N 3.299 123.953 120.500 0.258 0.000 2.339 10 R HA -0.123 4.217 4.340 -0.000 0.000 0.199 10 R C 1.590 178.073 176.300 0.306 0.000 1.018 10 R CA 0.121 56.364 56.100 0.239 0.000 1.036 10 R CB -0.511 29.876 30.300 0.145 0.000 0.899 10 R HN 0.667 nan 8.270 nan 0.000 0.473 11 W N 0.297 121.685 121.300 0.147 0.000 2.465 11 W HA -0.150 4.511 4.660 0.001 0.000 0.268 11 W C 0.694 177.265 176.519 0.087 0.000 1.242 11 W CA 0.778 58.159 57.345 0.060 0.000 1.248 11 W CB -0.134 29.357 29.460 0.052 0.000 1.118 11 W HN -0.003 nan 8.180 nan 0.000 0.587 12 Y N -0.452 120.159 120.300 0.517 0.000 2.553 12 Y HA -0.040 4.510 4.550 -0.001 0.000 0.303 12 Y C 2.091 178.165 175.900 0.290 0.000 1.194 12 Y CA 0.607 58.994 58.100 0.478 0.000 1.305 12 Y CB -0.599 38.084 38.460 0.373 0.000 1.045 12 Y HN -0.032 nan 8.280 nan 0.000 0.514 13 c N -0.790 117.912 118.600 0.169 0.000 2.590 13 c HA -0.073 4.497 4.570 -0.000 0.000 0.272 13 c C 2.631 176.646 174.090 -0.126 0.000 1.338 13 c CA 0.488 56.851 56.329 0.057 0.000 1.746 13 c CB -0.793 41.745 42.510 0.046 0.000 2.020 13 c HN 0.627 nan 8.230 nan 0.000 0.531 14 Q N 0.497 120.044 119.800 -0.422 0.000 2.364 14 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 14 Q C 0.698 176.313 176.000 -0.641 0.000 0.977 14 Q CA 1.780 57.197 55.803 -0.643 0.000 0.885 14 Q CB -0.384 27.739 28.738 -1.025 0.000 0.941 14 Q HN 0.652 nan 8.270 nan 0.000 0.464 15 F N 0.037 119.859 119.950 -0.213 0.000 2.639 15 F HA 0.227 4.754 4.527 -0.001 0.000 0.300 15 F C 1.060 176.810 175.800 -0.083 0.000 1.109 15 F CA -0.569 57.332 58.000 -0.165 0.000 1.335 15 F CB 0.298 39.179 39.000 -0.198 0.000 1.014 15 F HN -0.103 nan 8.300 nan 0.000 0.537 16 V N -1.785 118.170 119.914 0.067 0.000 3.064 16 V HA 0.076 4.196 4.120 -0.000 0.000 0.215 16 V C 1.172 177.278 176.094 0.020 0.000 1.167 16 V CA -0.175 62.159 62.300 0.057 0.000 1.286 16 V CB -0.469 31.387 31.823 0.055 0.000 1.103 16 V HN 0.085 nan 8.190 nan 0.000 0.510 17 E N 0.000 120.201 120.200 0.001 0.000 0.000 17 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 17 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 17 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 17 E HN 0.000 nan 8.360 nan 0.000 0.000