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 1zgl_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHFFKNIVTP RTPGG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.991 176.094 -0.171 0.000 1.182 1 V CA 0.000 62.234 62.300 -0.111 0.000 1.235 1 V CB 0.000 31.738 31.823 -0.142 0.000 1.184 2 H N 4.341 123.260 119.070 -0.253 0.000 3.207 2 H HA 0.526 5.082 4.556 -0.000 0.000 0.237 2 H C 0.316 175.685 175.328 0.068 0.000 0.959 2 H CA 0.044 56.036 56.048 -0.094 0.000 1.091 2 H CB 0.177 29.966 29.762 0.046 0.000 1.447 2 H HN 0.539 nan 8.280 nan 0.000 0.477 3 F N 1.635 121.613 119.950 0.047 0.000 2.543 3 F HA 0.157 4.684 4.527 -0.000 0.000 0.375 3 F C 0.234 176.018 175.800 -0.027 0.000 1.075 3 F CA -0.894 57.132 58.000 0.042 0.000 1.225 3 F CB -0.716 38.319 39.000 0.057 0.000 1.099 3 F HN -0.070 nan 8.300 nan 0.000 0.561 4 F N 3.132 123.207 119.950 0.209 0.000 2.399 4 F HA 0.250 4.777 4.527 -0.000 0.000 0.342 4 F C 1.152 177.011 175.800 0.098 0.000 1.106 4 F CA -0.229 57.839 58.000 0.115 0.000 1.196 4 F CB 0.627 39.668 39.000 0.068 0.000 1.163 4 F HN 0.429 nan 8.300 nan 0.000 0.547 5 K N 1.343 121.892 120.400 0.248 0.000 2.774 5 K HA 0.257 4.577 4.320 -0.000 0.000 0.297 5 K C -0.446 176.234 176.600 0.133 0.000 1.044 5 K CA -0.451 55.933 56.287 0.162 0.000 1.011 5 K CB 0.406 32.973 32.500 0.112 0.000 1.214 5 K HN 0.781 nan 8.250 nan 0.000 0.477 6 N N -1.123 117.629 118.700 0.086 0.000 3.127 6 N HA 0.340 5.080 4.740 -0.000 0.000 0.239 6 N C -2.002 173.533 175.510 0.042 0.000 1.407 6 N CA -0.543 52.541 53.050 0.057 0.000 0.891 6 N CB 1.071 39.582 38.487 0.040 0.000 1.447 6 N HN 0.395 nan 8.380 nan 0.000 0.507 7 I N 0.724 121.312 120.570 0.030 0.000 2.769 7 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 7 I C 0.462 176.588 176.117 0.015 0.000 1.128 7 I CA -0.973 60.341 61.300 0.023 0.000 1.031 7 I CB 2.040 40.054 38.000 0.022 0.000 1.235 7 I HN 0.483 nan 8.210 nan 0.000 0.423 8 V N -0.681 119.240 119.914 0.012 0.000 3.480 8 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 8 V C 0.719 176.816 176.094 0.006 0.000 1.442 8 V CA 0.496 62.801 62.300 0.008 0.000 1.053 8 V CB 0.352 32.179 31.823 0.006 0.000 0.846 8 V HN 1.066 nan 8.190 nan 0.000 0.440 9 T N 3.766 118.324 114.554 0.007 0.000 0.788 9 T HA -0.101 4.249 4.350 -0.000 0.000 0.746 9 T C -1.016 173.686 174.700 0.004 0.000 0.988 9 T CA 0.539 62.643 62.100 0.006 0.000 3.940 9 T CB -0.690 68.181 68.868 0.006 0.000 2.225 9 T HN 0.874 nan 8.240 nan 0.000 0.384 10 P HA 0.228 nan 4.420 nan 0.000 0.282 10 P C 0.066 177.368 177.300 0.002 0.000 1.286 10 P CA -0.630 62.472 63.100 0.003 0.000 0.777 10 P CB 0.541 32.243 31.700 0.003 0.000 1.184 11 R N -0.551 119.950 120.500 0.002 0.000 2.500 11 R HA 0.229 4.569 4.340 -0.000 0.000 0.275 11 R C -0.558 175.743 176.300 0.001 0.000 1.051 11 R CA -0.248 55.853 56.100 0.001 0.000 1.088 11 R CB 0.214 30.514 30.300 0.001 0.000 1.063 11 R HN 0.383 nan 8.270 nan 0.000 0.511 12 T N 6.319 120.873 114.554 0.001 0.000 2.738 12 T HA 0.180 4.530 4.350 -0.000 0.000 0.293 12 T C -1.495 173.206 174.700 0.001 0.000 0.913 12 T CA -0.959 61.141 62.100 0.001 0.000 1.103 12 T CB 0.754 69.623 68.868 0.001 0.000 0.880 12 T HN 0.544 nan 8.240 nan 0.000 0.526 13 P HA 0.640 nan 4.420 nan 0.000 0.318 13 P C -0.007 177.294 177.300 0.001 0.000 1.309 13 P CA -0.425 62.676 63.100 0.001 0.000 0.736 13 P CB 0.442 32.143 31.700 0.001 0.000 1.440 14 G N -2.621 106.180 108.800 0.001 0.000 2.801 14 G HA2 0.489 4.449 3.960 -0.000 0.000 0.648 14 G HA3 0.489 4.449 3.960 -0.000 0.000 0.648 14 G C -0.701 174.199 174.900 0.001 0.000 1.415 14 G CA -0.116 44.984 45.100 0.001 0.000 0.887 14 G HN 0.841 nan 8.290 nan 0.000 0.627 15 G N 0.000 108.800 108.800 0.001 0.000 0.000 15 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 15 G CA 0.000 45.100 45.100 0.001 0.000 0.000 15 G HN 0.000 nan 8.290 nan 0.000 0.000