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 1bxp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRYYESSLKS YPD 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 M HA 0.000 4.239 4.480 -0.402 0.000 0.227 1 M C 0.000 175.912 176.300 -0.647 0.000 1.140 1 M CA 0.000 54.984 55.300 -0.527 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.353 0.000 1.302 2 R N -1.824 118.199 120.500 -0.794 0.000 2.680 2 R HA 0.274 4.083 4.340 -0.886 0.000 0.269 2 R C -1.850 174.197 176.300 -0.423 0.000 1.026 2 R CA -0.813 54.878 56.100 -0.682 0.000 0.889 2 R CB 2.773 32.797 30.300 -0.461 0.000 1.241 2 R HN -0.501 7.243 8.270 -0.877 0.000 0.463 3 Y N -0.648 119.749 120.300 0.161 0.000 2.880 3 Y HA 0.236 5.039 4.550 0.193 -0.137 0.386 3 Y C -0.923 175.139 175.900 0.269 0.000 1.172 3 Y CA -1.492 56.719 58.100 0.185 0.000 1.770 3 Y CB -1.722 36.800 38.460 0.104 0.000 1.809 3 Y HN 0.404 8.216 8.280 -0.781 0.000 0.472 4 Y N 1.372 121.802 120.300 0.216 0.000 2.183 4 Y HA -0.254 4.390 4.550 0.157 0.000 0.380 4 Y C 1.401 177.387 175.900 0.143 0.000 1.308 4 Y CA -0.022 58.191 58.100 0.189 0.000 1.813 4 Y CB 1.144 39.764 38.460 0.267 0.000 1.584 4 Y HN -0.724 7.801 8.280 0.553 0.086 0.665 5 E N 0.611 120.858 120.200 0.078 0.000 2.330 5 E HA -0.092 4.282 4.350 0.040 0.000 0.210 5 E C -1.111 175.537 176.600 0.079 0.000 1.256 5 E CA 1.103 57.524 56.400 0.034 0.000 1.346 5 E CB -1.290 28.370 29.700 -0.067 0.000 1.308 5 E HN 0.464 8.741 8.360 -0.138 0.000 0.441 6 S N -1.865 113.911 115.700 0.126 0.000 3.750 6 S HA 0.068 4.559 4.470 0.035 0.000 0.117 6 S C -1.133 173.471 174.600 0.006 0.000 0.847 6 S CA -0.129 58.102 58.200 0.050 0.000 0.850 6 S CB -0.199 63.017 63.200 0.026 0.000 1.149 6 S HN -0.621 7.700 8.310 0.203 0.111 0.694 7 S N -0.043 115.711 115.700 0.089 0.000 2.715 7 S HA 0.126 4.614 4.470 0.031 0.000 0.290 7 S C -2.453 172.283 174.600 0.228 0.000 1.008 7 S CA 0.133 58.383 58.200 0.083 0.000 0.850 7 S CB 1.944 65.043 63.200 -0.168 0.000 1.059 7 S HN -0.507 7.894 8.310 0.151 0.000 0.455 8 L N 1.727 123.065 121.223 0.191 0.000 3.320 8 L HA 0.325 4.811 4.340 0.244 0.000 0.331 8 L C -1.225 175.740 176.870 0.158 0.000 1.306 8 L CA 0.760 55.719 54.840 0.198 0.000 0.892 8 L CB -0.194 41.960 42.059 0.158 0.000 1.337 8 L HN 0.476 8.790 8.230 0.141 0.000 0.604 9 K N -0.484 120.019 120.400 0.173 0.000 3.123 9 K HA 0.119 4.489 4.320 0.084 0.000 0.209 9 K C -1.072 175.569 176.600 0.069 0.000 1.132 9 K CA -1.169 55.184 56.287 0.111 0.000 0.992 9 K CB -0.307 32.255 32.500 0.104 0.000 0.773 9 K HN -0.178 8.234 8.250 0.269 0.000 0.458 10 S N -1.686 114.000 115.700 -0.024 0.000 3.410 10 S HA -0.374 3.888 4.470 -0.378 -0.018 0.369 10 S C -0.449 174.026 174.600 -0.208 0.000 0.961 10 S CA 0.859 58.935 58.200 -0.206 0.000 1.248 10 S CB -0.860 62.262 63.200 -0.130 0.000 0.914 10 S HN 0.160 8.466 8.310 -0.007 0.000 0.497 11 Y N -1.906 118.335 120.300 -0.098 0.000 2.544 11 Y HA 0.085 4.596 4.550 -0.066 0.000 0.330 11 Y C -1.083 174.750 175.900 -0.112 0.000 1.136 11 Y CA -3.033 55.015 58.100 -0.088 0.000 1.417 11 Y CB -0.619 37.793 38.460 -0.079 0.000 1.229 11 Y HN -0.313 7.968 8.280 -0.002 -0.002 0.532 12 P HA 0.006 4.302 4.420 -0.206 0.000 0.213 12 P C -1.013 176.281 177.300 -0.010 0.000 1.169 12 P CA 1.152 64.190 63.100 -0.102 0.000 0.885 12 P CB 0.357 32.024 31.700 -0.055 0.000 0.779 13 D N 0.000 120.441 120.400 0.068 0.000 0.000 13 D HA 0.000 4.660 4.640 0.034 0.000 0.000 13 D CA 0.000 54.043 54.000 0.072 0.000 0.000 13 D CB 0.000 40.822 40.800 0.037 0.000 0.000 13 D HN 0.000 8.409 8.370 0.066 0.000 0.000