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 1mii_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSNPVcHL EHSNLc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 1 G C 0.000 174.857 174.900 -0.072 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 2 c N 0.094 118.633 118.600 -0.102 0.000 2.403 2 c HA -0.169 4.309 4.570 -0.154 0.000 0.277 2 c C 1.346 175.369 174.090 -0.112 0.000 1.248 2 c CA 1.920 58.149 56.329 -0.167 0.000 1.762 2 c CB -1.136 41.186 42.510 -0.314 0.000 2.014 2 c HN 0.202 8.374 8.230 -0.096 0.000 0.486 3 c N -2.383 116.162 118.600 -0.092 0.000 2.464 3 c HA -0.004 4.536 4.570 -0.051 0.000 0.278 3 c C 1.078 175.038 174.090 -0.215 0.000 1.375 3 c CA 1.030 57.292 56.329 -0.112 0.000 1.761 3 c CB -0.145 42.308 42.510 -0.095 0.000 1.944 3 c HN 0.036 8.186 8.230 -0.090 0.027 0.509 4 S N -0.615 115.007 115.700 -0.130 0.000 2.556 4 S HA 0.024 4.383 4.470 -0.184 0.000 0.216 4 S C -0.028 174.543 174.600 -0.047 0.000 0.970 4 S CA 0.428 58.559 58.200 -0.115 0.000 0.912 4 S CB 0.324 63.478 63.200 -0.077 0.000 0.790 4 S HN -0.363 7.748 8.310 -0.095 0.142 0.504 5 N N 2.985 121.672 118.700 -0.022 0.000 2.347 5 N HA 0.192 4.936 4.740 0.007 0.000 0.253 5 N C -1.444 174.119 175.510 0.088 0.000 1.274 5 N CA -1.835 51.225 53.050 0.016 0.000 0.941 5 N CB 0.467 38.948 38.487 -0.010 0.000 1.200 5 N HN -0.677 7.472 8.380 -0.043 0.205 0.514 6 P HA 0.106 4.600 4.420 0.123 0.000 0.212 6 P C 0.398 177.741 177.300 0.071 0.000 1.163 6 P CA 1.828 64.979 63.100 0.084 0.000 0.892 6 P CB 0.371 32.099 31.700 0.046 0.000 0.766 7 V N -0.338 119.605 119.914 0.047 0.000 2.358 7 V HA -0.217 3.923 4.120 0.033 0.000 0.246 7 V C 2.529 178.667 176.094 0.074 0.000 1.047 7 V CA 2.801 65.127 62.300 0.044 0.000 1.035 7 V CB -0.990 30.852 31.823 0.031 0.000 0.658 7 V HN -0.165 8.048 8.190 0.038 0.000 0.452 8 c N -2.035 116.596 118.600 0.052 0.000 2.456 8 c HA 0.136 4.892 4.570 0.049 -0.157 0.279 8 c C 2.414 176.569 174.090 0.109 0.000 1.427 8 c CA 2.328 58.656 56.329 -0.002 0.000 1.778 8 c CB -2.709 39.721 42.510 -0.133 0.000 1.842 8 c HN 0.263 8.512 8.230 0.033 0.000 0.531 9 H N -0.375 118.710 119.070 0.026 0.000 2.497 9 H HA 0.006 4.777 4.556 0.066 -0.176 0.282 9 H C 1.039 176.415 175.328 0.080 0.000 1.003 9 H CA 1.648 57.727 56.048 0.053 0.000 1.307 9 H CB -0.394 29.381 29.762 0.021 0.000 1.437 9 H HN 0.077 8.294 8.280 0.172 0.165 0.544 10 L N -1.366 119.856 121.223 -0.002 0.000 2.005 10 L HA -0.310 3.901 4.340 -0.215 0.000 0.207 10 L C 2.405 179.277 176.870 0.003 0.000 1.072 10 L CA 2.838 57.629 54.840 -0.082 0.000 0.744 10 L CB -0.224 41.817 42.059 -0.030 0.000 0.895 10 L HN -0.201 7.933 8.230 0.070 0.138 0.433 11 E N -2.785 117.481 120.200 0.110 0.000 2.051 11 E HA -0.247 4.107 4.350 0.007 0.000 0.192 11 E C 1.655 178.276 176.600 0.036 0.000 0.991 11 E CA 2.618 59.078 56.400 0.099 0.000 0.799 11 E CB 0.404 30.242 29.700 0.230 0.000 0.748 11 E HN -0.212 8.234 8.360 0.143 0.000 0.449 12 H N -1.585 117.514 119.070 0.049 0.000 2.369 12 H HA 0.295 4.882 4.556 0.051 0.000 0.228 12 H C -1.043 174.381 175.328 0.160 0.000 1.548 12 H CA -3.122 52.972 56.048 0.076 0.000 1.275 12 H CB -1.776 28.026 29.762 0.067 0.000 1.549 12 H HN -0.300 8.141 8.280 0.566 0.178 0.542 13 S N -0.055 115.759 115.700 0.190 0.000 2.660 13 S HA -0.038 4.720 4.470 0.465 -0.008 0.227 13 S C -0.032 174.656 174.600 0.147 0.000 0.948 13 S CA -0.020 58.294 58.200 0.189 0.000 0.948 13 S CB -0.317 62.860 63.200 -0.039 0.000 0.779 13 S HN -0.205 8.110 8.310 0.094 0.052 0.487 14 N N 0.742 119.516 118.700 0.123 0.000 2.324 14 N HA -0.186 4.588 4.740 0.056 0.000 0.192 14 N C 0.694 176.251 175.510 0.078 0.000 1.046 14 N CA 1.643 54.737 53.050 0.074 0.000 0.898 14 N CB -0.358 38.155 38.487 0.044 0.000 1.079 14 N HN -0.139 8.182 8.380 0.152 0.150 0.456 15 L N -2.218 119.060 121.223 0.093 0.000 1.990 15 L HA -0.091 4.278 4.340 0.048 0.000 0.213 15 L C 1.077 177.972 176.870 0.042 0.000 1.072 15 L CA 1.706 56.585 54.840 0.066 0.000 0.755 15 L CB -0.349 41.758 42.059 0.080 0.000 0.889 15 L HN -0.384 7.916 8.230 0.117 0.000 0.432 16 c N 0.000 118.632 118.600 0.054 0.000 2.653 16 c HA 0.000 4.536 4.570 -0.057 0.000 0.325 16 c CA 0.000 56.306 56.329 -0.038 0.000 1.963 16 c CB 0.000 42.335 42.510 -0.292 0.000 2.134 16 c HN 0.000 8.301 8.230 0.118 0.000 0.568