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 1ma2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWcFRVcYRG IcYRRcR 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 K HA 0.000 4.393 4.320 0.122 0.000 0.191 1 K C 0.000 176.539 176.600 -0.101 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.216 0.000 1.064 2 W N -0.324 120.775 121.300 -0.336 0.000 4.441 2 W HA 0.227 4.829 4.660 -0.096 0.000 0.179 2 W C -0.502 175.820 176.519 -0.328 0.000 2.822 2 W CA -0.037 57.176 57.345 -0.220 0.000 2.030 2 W CB 0.353 29.733 29.460 -0.134 0.000 1.760 2 W HN -0.164 7.936 8.180 -0.133 0.000 0.574 3 c N 1.135 119.705 118.600 -0.051 0.000 2.590 3 c HA -0.168 4.505 4.570 0.037 -0.081 0.411 3 c C -0.479 173.412 174.090 -0.332 0.000 1.420 3 c CA 0.049 56.318 56.329 -0.100 0.000 1.643 3 c CB -1.511 40.964 42.510 -0.057 0.000 2.528 3 c HN -0.129 8.133 8.230 0.054 0.000 0.606 4 F N 5.109 125.106 119.950 0.079 0.000 2.971 4 F HA 0.101 4.654 4.527 0.043 0.000 0.373 4 F C -1.107 174.717 175.800 0.040 0.000 1.288 4 F CA -0.434 57.595 58.000 0.049 0.000 1.204 4 F CB 2.000 41.023 39.000 0.038 0.000 1.852 4 F HN 0.324 8.719 8.300 0.158 0.000 0.624 5 R N 5.380 126.006 120.500 0.209 0.000 2.441 5 R HA 0.209 4.869 4.340 0.141 -0.234 0.300 5 R C -1.665 174.678 176.300 0.072 0.000 1.284 5 R CA 0.238 56.415 56.100 0.127 0.000 1.069 5 R CB -0.272 30.078 30.300 0.084 0.000 1.087 5 R HN 0.037 8.416 8.270 0.182 0.000 0.519 6 V N 4.170 124.095 119.914 0.018 0.000 3.147 6 V HA 0.367 4.428 4.120 -0.098 0.000 0.306 6 V C -2.874 173.078 176.094 -0.238 0.000 1.209 6 V CA -2.148 60.067 62.300 -0.142 0.000 1.023 6 V CB 4.129 35.793 31.823 -0.266 0.000 1.059 6 V HN -0.221 8.011 8.190 0.071 0.000 0.435 7 c N 3.141 121.561 118.600 -0.300 0.000 2.399 7 c HA 0.644 5.290 4.570 -0.116 -0.145 0.348 7 c C -0.706 173.144 174.090 -0.401 0.000 1.183 7 c CA -1.749 54.442 56.329 -0.230 0.000 2.023 7 c CB 1.036 43.492 42.510 -0.090 0.000 2.361 7 c HN 0.066 8.138 8.230 -0.263 0.000 0.521 8 Y N 1.427 121.773 120.300 0.077 0.000 2.327 8 Y HA 0.174 4.742 4.550 0.030 0.000 0.325 8 Y C -0.231 175.694 175.900 0.040 0.000 0.999 8 Y CA -0.316 57.815 58.100 0.052 0.000 1.195 8 Y CB 1.370 39.866 38.460 0.061 0.000 1.132 8 Y HN 0.978 9.206 8.280 0.110 0.118 0.455 9 R N 3.435 124.041 120.500 0.177 0.000 1.368 9 R HA -0.436 3.952 4.340 0.081 0.000 0.041 9 R C 0.423 176.764 176.300 0.069 0.000 0.958 9 R CA 1.771 57.932 56.100 0.102 0.000 1.925 9 R CB -1.071 29.285 30.300 0.094 0.000 0.221 9 R HN 0.608 8.985 8.270 0.179 0.000 0.717 10 G N -3.287 105.556 108.800 0.071 0.000 4.658 10 G HA2 0.207 4.184 3.960 0.028 0.000 0.279 10 G HA3 0.207 4.187 3.960 0.032 0.000 0.279 10 G C -1.540 173.380 174.900 0.033 0.000 0.997 10 G CA -0.119 45.005 45.100 0.040 0.000 0.765 10 G HN 0.199 8.522 8.290 0.096 0.025 0.442 11 I N 0.809 121.413 120.570 0.058 0.000 2.512 11 I HA 0.328 4.480 4.170 -0.030 0.000 0.287 11 I C -2.337 173.790 176.117 0.016 0.000 1.069 11 I CA -1.403 59.911 61.300 0.024 0.000 1.056 11 I CB 2.591 40.635 38.000 0.073 0.000 1.229 11 I HN -0.508 7.648 8.210 0.094 0.111 0.429 12 c N 9.513 128.074 118.600 -0.066 0.000 2.239 12 c HA 0.162 4.720 4.570 -0.019 0.000 0.325 12 c C -1.079 172.952 174.090 -0.098 0.000 1.231 12 c CA -0.472 55.825 56.329 -0.052 0.000 1.652 12 c CB -0.631 41.850 42.510 -0.048 0.000 2.284 12 c HN 0.684 8.855 8.230 -0.098 0.000 0.499 13 Y N 6.687 126.983 120.300 -0.008 0.000 2.518 13 Y HA 0.072 4.644 4.550 0.037 0.000 0.344 13 Y C -0.378 175.538 175.900 0.028 0.000 0.982 13 Y CA -0.166 57.951 58.100 0.028 0.000 1.234 13 Y CB 0.307 38.805 38.460 0.064 0.000 1.114 13 Y HN 0.532 8.914 8.280 0.169 0.000 0.515 14 R N 3.293 123.867 120.500 0.123 0.000 2.246 14 R HA -0.115 4.281 4.340 0.094 0.000 0.199 14 R C -0.225 176.150 176.300 0.126 0.000 0.984 14 R CA 0.650 56.809 56.100 0.097 0.000 1.015 14 R CB 0.152 30.478 30.300 0.044 0.000 0.930 14 R HN -0.002 8.298 8.270 0.049 0.000 0.475 15 R N -0.578 120.027 120.500 0.175 0.000 2.640 15 R HA -0.153 4.261 4.340 0.122 0.000 0.270 15 R C 1.555 177.954 176.300 0.164 0.000 1.024 15 R CA 0.284 56.484 56.100 0.168 0.000 1.085 15 R CB 0.083 30.510 30.300 0.213 0.000 0.963 15 R HN -0.218 8.144 8.270 0.211 0.035 0.426 16 c N 1.693 120.373 118.600 0.133 0.000 2.468 16 c HA -0.053 4.590 4.570 0.121 0.000 0.277 16 c C 0.641 174.834 174.090 0.172 0.000 1.400 16 c CA 0.922 57.332 56.329 0.134 0.000 1.770 16 c CB -0.832 41.743 42.510 0.110 0.000 1.905 16 c HN 0.458 8.759 8.230 0.117 0.000 0.519 17 R N 0.000 120.599 120.500 0.165 0.000 0.000 17 R HA 0.000 4.427 4.340 0.145 0.000 0.000 17 R CA 0.000 56.183 56.100 0.138 0.000 0.000 17 R CB 0.000 30.389 30.300 0.149 0.000 0.000 17 R HN 0.000 8.325 8.270 0.155 0.038 0.000