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 1vit_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.452 109.258 108.800 0.010 0.000 2.302 2 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 2 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 2 G C -0.020 174.888 174.900 0.014 0.000 0.995 2 G CA 0.703 45.807 45.100 0.007 0.000 0.622 2 G HN 1.354 nan 8.290 nan 0.000 0.538 3 L N 2.293 123.529 121.223 0.022 0.000 2.389 3 L HA 0.282 4.622 4.340 0.000 0.000 0.265 3 L C 1.054 177.956 176.870 0.052 0.000 1.167 3 L CA -0.723 54.137 54.840 0.033 0.000 1.045 3 L CB 0.262 42.338 42.059 0.028 0.000 1.351 3 L HN 0.174 nan 8.230 nan 0.000 0.419 4 R N 2.810 123.356 120.500 0.075 0.000 2.486 4 R HA -0.055 4.285 4.340 0.000 0.000 0.303 4 R C -1.524 174.852 176.300 0.126 0.000 0.958 4 R CA -1.129 55.046 56.100 0.125 0.000 1.077 4 R CB 0.245 30.673 30.300 0.212 0.000 0.921 4 R HN 0.290 nan 8.270 nan 0.000 0.406 5 P HA -0.146 nan 4.420 nan 0.000 0.215 5 P C 0.783 178.090 177.300 0.012 0.000 1.153 5 P CA 1.319 64.444 63.100 0.042 0.000 0.853 5 P CB 0.185 31.900 31.700 0.025 0.000 0.788 6 L N -3.873 117.346 121.223 -0.005 0.000 2.591 6 L HA 0.114 4.454 4.340 0.000 0.000 0.228 6 L C 1.074 177.712 176.870 -0.387 0.000 1.133 6 L CA 0.487 55.203 54.840 -0.207 0.000 0.880 6 L CB -0.336 41.543 42.059 -0.301 0.000 1.033 6 L HN -0.026 nan 8.230 nan 0.000 0.450 7 F N -1.179 118.771 119.950 -0.000 0.000 1.921 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.221 7 F C 2.059 177.859 175.800 -0.000 0.000 1.250 7 F CA -0.323 57.677 58.000 -0.000 0.000 1.296 7 F CB -0.144 38.856 39.000 -0.000 0.000 1.897 7 F HN -0.318 nan 8.300 nan 0.000 0.209 8 E N 1.150 121.493 120.200 0.238 0.000 2.114 8 E HA -0.200 4.150 4.350 0.000 0.000 0.199 8 E C 1.633 178.280 176.600 0.078 0.000 1.008 8 E CA 1.730 58.200 56.400 0.117 0.000 0.810 8 E CB -0.260 29.486 29.700 0.077 0.000 0.739 8 E HN 0.275 nan 8.360 nan 0.000 0.456 9 K N -0.192 120.250 120.400 0.070 0.000 2.432 9 K HA -0.005 4.315 4.320 0.000 0.000 0.196 9 K C 1.488 178.103 176.600 0.025 0.000 1.038 9 K CA 0.567 56.877 56.287 0.039 0.000 0.986 9 K CB 0.160 32.678 32.500 0.030 0.000 0.782 9 K HN -0.072 nan 8.250 nan 0.000 0.485 10 K N 0.781 121.197 120.400 0.028 0.000 2.455 10 K HA -0.010 4.310 4.320 0.000 0.000 0.206 10 K C -0.020 176.589 176.600 0.015 0.000 1.027 10 K CA 0.142 56.429 56.287 0.000 0.000 1.113 10 K CB 0.434 32.906 32.500 -0.048 0.000 0.850 10 K HN -0.179 nan 8.250 nan 0.000 0.503 11 Q N -0.662 119.161 119.800 0.039 0.000 2.332 11 Q HA -0.185 4.155 4.340 0.000 0.000 0.222 11 Q C -0.828 175.210 176.000 0.064 0.000 0.758 11 Q CA 1.035 56.865 55.803 0.044 0.000 1.355 11 Q CB -1.623 27.130 28.738 0.025 0.000 1.705 11 Q HN 0.244 nan 8.270 nan 0.000 0.638 12 V N 0.994 120.962 119.914 0.090 0.000 2.394 12 V HA 0.344 4.464 4.120 0.000 0.000 0.282 12 V C 0.645 176.935 176.094 0.326 0.000 1.031 12 V CA -0.318 62.064 62.300 0.138 0.000 0.881 12 V CB 1.578 33.425 31.823 0.040 0.000 0.982 12 V HN 0.365 nan 8.190 nan 0.000 0.451 13 Q N 3.583 123.523 119.800 0.232 0.000 2.286 13 Q HA 0.597 4.937 4.340 0.000 0.000 0.169 13 Q C 0.246 176.376 176.000 0.216 0.000 1.082 13 Q CA 0.003 55.907 55.803 0.169 0.000 1.101 13 Q CB 0.897 29.675 28.738 0.067 0.000 1.877 13 Q HN 0.888 nan 8.270 nan 0.000 0.561 14 G N -0.839 107.959 108.800 -0.003 0.000 2.818 14 G HA2 0.570 4.530 3.960 0.000 0.000 0.286 14 G HA3 0.570 4.530 3.960 0.000 0.000 0.286 14 G C -1.039 173.860 174.900 -0.002 0.000 1.364 14 G CA -0.610 44.488 45.100 -0.002 0.000 0.938 14 G HN 0.159 nan 8.290 nan 0.000 0.490 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535