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 1toq_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 0.290 109.089 108.800 -0.001 0.000 3.181 5 G HA2 0.277 4.238 3.960 0.000 0.000 0.219 5 G HA3 0.277 4.238 3.960 0.000 0.000 0.219 5 G C -0.082 174.818 174.900 -0.000 0.000 1.182 5 G CA -0.334 44.766 45.100 -0.000 0.000 0.791 5 G HN 0.651 nan 8.290 nan 0.000 0.537 6 K N 1.372 121.772 120.400 -0.000 0.000 2.235 6 K HA 0.424 4.744 4.320 0.000 0.000 0.266 6 K C 0.087 176.687 176.600 0.000 0.000 0.980 6 K CA -0.455 55.832 56.287 -0.000 0.000 0.849 6 K CB 1.982 34.482 32.500 -0.001 0.000 1.098 6 K HN 0.142 nan 8.250 nan 0.000 0.445 7 S N 2.378 118.078 115.700 0.001 0.000 2.593 7 S HA 0.066 4.536 4.470 0.000 0.000 0.269 7 S C -0.111 174.490 174.600 0.001 0.000 1.334 7 S CA -0.620 57.581 58.200 0.001 0.000 1.015 7 S CB 0.571 63.772 63.200 0.002 0.000 0.912 7 S HN 0.634 nan 8.310 nan 0.000 0.541 8 Q N 0.177 119.978 119.800 0.001 0.000 2.399 8 Q HA 0.781 5.122 4.340 0.000 0.000 0.276 8 Q C -1.211 174.791 176.000 0.002 0.000 1.098 8 Q CA -1.006 54.797 55.803 0.001 0.000 0.827 8 Q CB 1.897 30.635 28.738 -0.001 0.000 1.386 8 Q HN 0.622 nan 8.270 nan 0.000 0.443 9 T N 0.291 114.847 114.554 0.003 0.000 2.896 9 T HA 0.366 4.716 4.350 0.000 0.000 0.297 9 T C -0.555 174.148 174.700 0.005 0.000 1.108 9 T CA -0.651 61.453 62.100 0.006 0.000 1.004 9 T CB 1.812 70.685 68.868 0.008 0.000 1.159 9 T HN 0.458 nan 8.240 nan 0.000 0.499 10 V N 2.584 122.503 119.914 0.009 0.000 2.655 10 V HA 0.307 4.427 4.120 0.000 0.000 0.300 10 V C -0.144 175.956 176.094 0.011 0.000 1.044 10 V CA 0.177 62.483 62.300 0.009 0.000 1.095 10 V CB 0.244 32.076 31.823 0.014 0.000 0.952 10 V HN 0.612 nan 8.190 nan 0.000 0.485 11 I N 5.557 126.127 120.570 0.002 0.000 2.466 11 I HA 0.489 4.659 4.170 0.000 0.000 0.289 11 I C -0.468 175.638 176.117 -0.019 0.000 1.026 11 I CA -0.779 60.521 61.300 -0.001 0.000 1.078 11 I CB 2.038 40.030 38.000 -0.013 0.000 1.249 11 I HN 0.468 nan 8.210 nan 0.000 0.429 12 V N 2.683 122.599 119.914 0.003 0.000 2.581 12 V HA 1.103 5.223 4.120 0.000 0.000 0.303 12 V C 0.162 176.146 176.094 -0.183 0.000 1.041 12 V CA -0.188 62.084 62.300 -0.045 0.000 0.907 12 V CB 1.007 32.891 31.823 0.102 0.000 0.994 12 V HN 1.089 nan 8.190 nan 0.000 0.442 13 G N 3.651 112.109 108.800 -0.571 0.000 2.331 13 G HA2 0.316 4.276 3.960 0.000 0.000 0.402 13 G HA3 0.316 4.276 3.960 0.000 0.000 0.402 13 G C -3.284 171.294 174.900 -0.537 0.000 1.275 13 G CA -0.242 44.351 45.100 -0.846 0.000 1.003 13 G HN 0.992 nan 8.290 nan 0.000 0.500 14 P HA 0.683 nan 4.420 nan 0.000 0.283 14 P C -1.010 176.022 177.300 -0.447 0.000 1.271 14 P CA -0.626 62.280 63.100 -0.323 0.000 0.841 14 P CB 0.791 32.415 31.700 -0.126 0.000 1.122 15 W N 0.298 121.598 121.300 -0.000 0.000 2.475 15 W HA 0.529 5.189 4.660 -0.000 0.000 0.317 15 W C 0.471 176.990 176.519 -0.000 0.000 1.046 15 W CA 0.255 57.600 57.345 -0.000 0.000 1.215 15 W CB 1.776 31.236 29.460 -0.000 0.000 1.335 15 W HN 0.884 nan 8.180 nan 0.000 0.471 16 G N 0.909 109.814 108.800 0.175 0.000 2.250 16 G HA2 0.241 4.202 3.960 0.000 0.000 0.252 16 G HA3 0.241 4.202 3.960 0.000 0.000 0.252 16 G C -0.779 174.154 174.900 0.055 0.000 1.325 16 G CA -0.428 44.736 45.100 0.107 0.000 1.091 16 G HN 0.687 nan 8.290 nan 0.000 0.476 17 A N 0.205 123.048 122.820 0.038 0.000 2.492 17 A HA 0.518 4.838 4.320 0.000 0.000 0.236 17 A C 0.994 178.580 177.584 0.004 0.000 1.078 17 A CA 1.539 53.588 52.037 0.020 0.000 0.773 17 A CB 0.049 19.059 19.000 0.016 0.000 1.023 17 A HN 1.112 nan 8.150 nan 0.000 0.504 18 K N 0.000 120.398 120.400 -0.003 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.278 56.287 -0.016 0.000 0.000 18 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000