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 1gm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScTKSIPPQc Y 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 c N 2.008 120.603 118.600 -0.009 0.000 2.341 2 c HA 0.733 5.463 4.570 0.040 -0.136 0.338 2 c C 1.057 175.132 174.090 -0.025 0.000 1.257 2 c CA -1.751 54.583 56.329 0.008 0.000 1.883 2 c CB -0.156 42.371 42.510 0.027 0.000 2.334 2 c HN 0.213 8.438 8.230 -0.008 0.000 0.524 3 T N 2.709 117.247 114.554 -0.028 0.000 2.640 3 T HA -0.084 4.223 4.350 -0.073 0.000 0.316 3 T C -0.221 174.471 174.700 -0.014 0.000 1.036 3 T CA -0.203 61.873 62.100 -0.040 0.000 1.009 3 T CB 0.851 69.706 68.868 -0.022 0.000 1.017 3 T HN 0.642 8.798 8.240 0.006 0.088 0.530 4 K N 0.465 120.856 120.400 -0.015 0.000 2.814 4 K HA 0.216 4.534 4.320 -0.004 0.000 0.213 4 K C -1.026 175.575 176.600 0.001 0.000 1.113 4 K CA -0.858 55.425 56.287 -0.007 0.000 1.145 4 K CB -0.520 31.973 32.500 -0.011 0.000 0.948 4 K HN 0.311 8.548 8.250 -0.022 0.000 0.464 5 S N -0.160 115.545 115.700 0.008 0.000 2.672 5 S HA 0.124 4.600 4.470 0.009 0.000 0.276 5 S C -1.021 173.587 174.600 0.013 0.000 1.207 5 S CA -0.894 57.314 58.200 0.013 0.000 1.002 5 S CB 1.186 64.399 63.200 0.022 0.000 0.998 5 S HN -0.527 7.707 8.310 0.012 0.083 0.542 6 I N 0.252 120.829 120.570 0.012 0.000 2.390 6 I HA 0.213 4.390 4.170 0.011 0.000 0.283 6 I C -1.568 174.556 176.117 0.012 0.000 1.016 6 I CA -2.440 58.867 61.300 0.011 0.000 1.151 6 I CB 0.417 38.422 38.000 0.008 0.000 1.293 6 I HN 0.093 8.310 8.210 0.012 0.000 0.458 7 P HA 0.406 4.834 4.420 0.012 0.000 0.274 7 P C -2.432 174.880 177.300 0.020 0.000 1.237 7 P CA -1.625 61.484 63.100 0.015 0.000 0.793 7 P CB -0.122 31.586 31.700 0.014 0.000 0.977 8 P HA -0.028 4.428 4.420 0.027 -0.019 0.275 8 P C -1.029 176.296 177.300 0.043 0.000 1.228 8 P CA -0.557 62.560 63.100 0.028 0.000 0.786 8 P CB 1.096 32.808 31.700 0.021 0.000 0.927 9 Q N 1.980 121.819 119.800 0.066 0.000 2.312 9 Q HA 0.354 4.742 4.340 0.079 0.000 0.263 9 Q C -0.973 175.118 176.000 0.153 0.000 0.995 9 Q CA -0.673 55.194 55.803 0.107 0.000 0.853 9 Q CB 3.478 32.305 28.738 0.147 0.000 1.300 9 Q HN -0.012 8.293 8.270 0.059 0.000 0.448 10 c N 2.783 121.475 118.600 0.153 0.000 2.382 10 c HA 0.281 4.957 4.570 0.176 0.000 0.327 10 c C -0.429 173.826 174.090 0.275 0.000 1.250 10 c CA -0.839 55.597 56.329 0.179 0.000 1.707 10 c CB 0.892 43.456 42.510 0.092 0.000 2.272 10 c HN 0.500 8.794 8.230 0.107 0.000 0.506 11 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 11 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 11 Y HN 0.000 8.488 8.280 0.346 0.000 0.000