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 1uvu_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.747 27.740 0.012 0.000 2.134 2 G N 1.138 109.950 108.800 0.020 0.000 2.184 2 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 2 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 2 G C -0.290 174.627 174.900 0.028 0.000 0.975 2 G CA 0.581 45.693 45.100 0.020 0.000 0.642 2 G HN 1.405 nan 8.290 nan 0.000 0.536 3 L N 1.247 122.490 121.223 0.034 0.000 2.371 3 L HA 0.439 4.779 4.340 0.000 0.000 0.262 3 L C 0.797 177.705 176.870 0.063 0.000 1.054 3 L CA -1.014 53.853 54.840 0.046 0.000 0.924 3 L CB 0.821 42.902 42.059 0.037 0.000 1.295 3 L HN 0.080 nan 8.230 nan 0.000 0.441 4 R N 2.823 123.377 120.500 0.089 0.000 2.486 4 R HA -0.033 4.307 4.340 0.000 0.000 0.303 4 R C -1.494 174.889 176.300 0.139 0.000 0.958 4 R CA -0.917 55.263 56.100 0.134 0.000 1.077 4 R CB 0.063 30.488 30.300 0.208 0.000 0.921 4 R HN 0.248 nan 8.270 nan 0.000 0.406 5 P HA -0.176 nan 4.420 nan 0.000 0.218 5 P C 0.382 177.684 177.300 0.004 0.000 1.148 5 P CA 1.274 64.400 63.100 0.044 0.000 0.822 5 P CB 0.229 31.947 31.700 0.029 0.000 0.784 6 L N -4.237 116.980 121.223 -0.010 0.000 2.592 6 L HA 0.146 4.486 4.340 0.000 0.000 0.227 6 L C 1.158 177.710 176.870 -0.530 0.000 1.127 6 L CA 0.428 55.123 54.840 -0.242 0.000 0.884 6 L CB -0.225 41.644 42.059 -0.316 0.000 1.065 6 L HN -0.013 nan 8.230 nan 0.000 0.457 7 F N -0.719 119.234 119.950 0.005 0.000 2.043 7 F HA 0.136 4.663 4.527 0.000 0.000 0.236 7 F C 2.193 177.998 175.800 0.007 0.000 1.117 7 F CA -0.220 57.784 58.000 0.006 0.000 1.263 7 F CB -0.150 38.854 39.000 0.007 0.000 1.642 7 F HN -0.285 nan 8.300 nan 0.000 0.518 8 E N 1.252 121.594 120.200 0.237 0.000 2.021 8 E HA -0.187 4.163 4.350 0.000 0.000 0.200 8 E C 1.996 178.640 176.600 0.074 0.000 1.015 8 E CA 1.697 58.171 56.400 0.124 0.000 0.824 8 E CB -0.209 29.548 29.700 0.096 0.000 0.762 8 E HN 0.033 nan 8.360 nan 0.000 0.454 9 K N 0.753 121.189 120.400 0.059 0.000 2.020 9 K HA -0.164 4.156 4.320 0.000 0.000 0.212 9 K C 1.971 178.578 176.600 0.011 0.000 1.050 9 K CA 1.438 57.742 56.287 0.028 0.000 0.929 9 K CB -0.424 32.088 32.500 0.020 0.000 0.714 9 K HN 0.145 nan 8.250 nan 0.000 0.443 10 K N 0.777 121.173 120.400 -0.006 0.000 2.442 10 K HA -0.064 4.256 4.320 0.000 0.000 0.198 10 K C -0.118 176.479 176.600 -0.006 0.000 1.042 10 K CA 0.224 56.495 56.287 -0.026 0.000 0.958 10 K CB -0.001 32.453 32.500 -0.077 0.000 0.766 10 K HN 0.266 nan 8.250 nan 0.000 0.474 11 Q N -0.235 119.577 119.800 0.021 0.000 2.430 11 Q HA -0.121 4.219 4.340 0.000 0.000 0.307 11 Q C -1.287 174.738 176.000 0.041 0.000 1.434 11 Q CA 0.119 55.943 55.803 0.034 0.000 0.762 11 Q CB -1.635 27.116 28.738 0.021 0.000 1.093 11 Q HN 0.162 nan 8.270 nan 0.000 0.370 12 V N -0.107 119.852 119.914 0.075 0.000 2.888 12 V HA 0.440 4.560 4.120 0.000 0.000 0.309 12 V C -0.536 175.683 176.094 0.209 0.000 1.114 12 V CA -0.515 61.845 62.300 0.099 0.000 0.940 12 V CB 2.234 34.076 31.823 0.031 0.000 1.021 12 V HN 0.415 nan 8.190 nan 0.000 0.426 13 Q N 2.905 122.808 119.800 0.172 0.000 2.173 13 Q HA 0.708 5.048 4.340 0.000 0.000 0.186 13 Q C -1.585 174.539 176.000 0.206 0.000 1.018 13 Q CA -0.373 55.524 55.803 0.157 0.000 1.064 13 Q CB 1.486 30.272 28.738 0.081 0.000 1.130 13 Q HN 0.733 nan 8.270 nan 0.000 0.553 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758