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 1srn_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHFDAS V 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.407 177.300 0.179 0.000 1.155 114 P CA 0.000 63.153 63.100 0.088 0.000 0.800 114 P CB 0.000 31.747 31.700 0.079 0.000 0.726 115 Y N 1.115 121.412 120.300 -0.006 0.000 2.335 115 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 115 Y C 0.217 176.111 175.900 -0.010 0.000 0.987 115 Y CA -0.843 57.252 58.100 -0.008 0.000 1.140 115 Y CB 0.992 39.448 38.460 -0.006 0.000 1.173 115 Y HN 0.341 nan 8.280 nan 0.000 0.486 116 V N 3.419 123.281 119.914 -0.087 0.000 2.914 116 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 116 V C -2.587 173.389 176.094 -0.197 0.000 1.084 116 V CA -2.804 59.436 62.300 -0.100 0.000 0.963 116 V CB 1.280 33.072 31.823 -0.052 0.000 1.025 116 V HN 0.617 nan 8.190 nan 0.000 0.432 117 P HA 0.427 nan 4.420 nan 0.000 0.271 117 P C 0.083 177.285 177.300 -0.163 0.000 1.216 117 P CA -0.024 62.995 63.100 -0.135 0.000 0.771 117 P CB 1.601 33.270 31.700 -0.052 0.000 0.864 118 V N 1.681 121.452 119.914 -0.239 0.000 3.431 118 V HA 0.119 4.239 4.120 -0.000 0.000 0.255 118 V C -0.093 175.640 176.094 -0.601 0.000 1.403 118 V CA 0.571 62.621 62.300 -0.418 0.000 1.101 118 V CB 0.027 31.581 31.823 -0.448 0.000 0.891 118 V HN 0.594 nan 8.190 nan 0.000 0.446 119 H N -1.363 117.706 119.070 -0.002 0.000 2.930 119 H HA 0.330 4.885 4.556 -0.001 0.000 0.371 119 H C -1.552 173.816 175.328 0.066 0.000 1.169 119 H CA -0.731 55.340 56.048 0.037 0.000 1.157 119 H CB 1.923 31.693 29.762 0.012 0.000 1.789 119 H HN 0.121 nan 8.280 nan 0.000 0.547 120 F N 2.093 122.107 119.950 0.108 0.000 2.350 120 F HA 0.096 4.623 4.527 -0.000 0.000 0.365 120 F C 1.043 176.873 175.800 0.049 0.000 1.122 120 F CA -0.281 57.749 58.000 0.050 0.000 1.139 120 F CB 0.511 39.528 39.000 0.029 0.000 1.220 120 F HN 0.567 nan 8.300 nan 0.000 0.499 121 D N 3.674 123.910 120.400 -0.273 0.000 2.162 121 D HA 0.325 4.965 4.640 -0.000 0.000 0.205 121 D C -0.019 176.178 176.300 -0.172 0.000 0.964 121 D CA 1.329 55.237 54.000 -0.154 0.000 0.847 121 D CB 0.388 41.109 40.800 -0.133 0.000 0.988 121 D HN 0.619 nan 8.370 nan 0.000 0.480 122 A N -1.332 121.238 122.820 -0.416 0.000 2.441 122 A HA 0.511 4.831 4.320 -0.000 0.000 0.295 122 A C -1.256 176.190 177.584 -0.231 0.000 0.992 122 A CA -0.245 51.686 52.037 -0.176 0.000 0.603 122 A CB 0.184 19.137 19.000 -0.078 0.000 1.385 122 A HN 0.221 nan 8.150 nan 0.000 0.470 123 S N -0.237 115.488 115.700 0.042 0.000 2.566 123 S HA 0.861 5.331 4.470 -0.000 0.000 0.298 123 S C 0.255 174.872 174.600 0.028 0.000 1.083 123 S CA -0.052 58.186 58.200 0.063 0.000 0.978 123 S CB 1.187 64.502 63.200 0.192 0.000 1.073 123 S HN 2.495 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.924 119.914 0.016 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.306 62.300 0.010 0.000 0.000 124 V CB 0.000 31.835 31.823 0.021 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000