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 1tp8_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAKV 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 2.518 111.318 108.800 -0.001 0.000 2.985 5 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 5 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 5 G C 0.261 175.161 174.900 -0.001 0.000 1.165 5 G CA 0.002 45.102 45.100 -0.001 0.000 0.776 5 G HN 0.496 nan 8.290 nan 0.000 0.541 6 K N 0.994 121.393 120.400 -0.001 0.000 2.164 6 K HA 0.534 4.854 4.320 0.000 0.000 0.258 6 K C -0.094 176.506 176.600 -0.000 0.000 0.951 6 K CA -0.517 55.769 56.287 -0.000 0.000 0.844 6 K CB 1.886 34.385 32.500 -0.001 0.000 1.099 6 K HN 0.045 nan 8.250 nan 0.000 0.435 7 S N 1.442 117.142 115.700 0.000 0.000 2.608 7 S HA 0.089 4.559 4.470 0.000 0.000 0.261 7 S C -0.126 174.474 174.600 0.000 0.000 1.314 7 S CA -0.485 57.716 58.200 0.001 0.000 0.992 7 S CB 0.557 63.758 63.200 0.001 0.000 0.935 7 S HN 0.755 nan 8.310 nan 0.000 0.564 8 Q N -0.515 119.285 119.800 0.000 0.000 2.421 8 Q HA 0.650 4.990 4.340 0.000 0.000 0.280 8 Q C -1.161 174.840 176.000 0.001 0.000 1.085 8 Q CA -0.938 54.865 55.803 0.000 0.000 0.807 8 Q CB 2.000 30.737 28.738 -0.002 0.000 1.405 8 Q HN 0.803 nan 8.270 nan 0.000 0.419 9 T N -0.887 113.668 114.554 0.002 0.000 2.906 9 T HA 0.498 4.848 4.350 0.000 0.000 0.295 9 T C -0.415 174.287 174.700 0.004 0.000 1.061 9 T CA -0.250 61.852 62.100 0.004 0.000 1.000 9 T CB 1.648 70.521 68.868 0.007 0.000 1.103 9 T HN 0.951 nan 8.240 nan 0.000 0.486 10 V N 3.696 123.614 119.914 0.006 0.000 2.843 10 V HA 0.608 4.728 4.120 0.000 0.000 0.305 10 V C -0.572 175.526 176.094 0.007 0.000 1.065 10 V CA -0.016 62.287 62.300 0.005 0.000 1.116 10 V CB -0.094 31.734 31.823 0.008 0.000 0.968 10 V HN 0.847 nan 8.190 nan 0.000 0.487 11 I N 6.024 126.593 120.570 -0.003 0.000 2.500 11 I HA 0.458 4.628 4.170 0.000 0.000 0.286 11 I C -0.383 175.718 176.117 -0.027 0.000 1.063 11 I CA -0.881 60.415 61.300 -0.006 0.000 1.062 11 I CB 1.964 39.954 38.000 -0.017 0.000 1.223 11 I HN 0.743 nan 8.210 nan 0.000 0.435 12 V N 2.880 122.787 119.914 -0.010 0.000 2.532 12 V HA 1.088 5.208 4.120 0.000 0.000 0.295 12 V C 0.358 176.313 176.094 -0.231 0.000 1.041 12 V CA 0.006 62.266 62.300 -0.067 0.000 0.926 12 V CB 0.789 32.653 31.823 0.070 0.000 0.992 12 V HN 1.107 nan 8.190 nan 0.000 0.457 13 G N 3.748 112.224 108.800 -0.540 0.000 2.331 13 G HA2 0.250 4.210 3.960 0.000 0.000 0.402 13 G HA3 0.250 4.210 3.960 0.000 0.000 0.402 13 G C -2.944 171.663 174.900 -0.489 0.000 1.275 13 G CA -0.266 44.347 45.100 -0.811 0.000 1.003 13 G HN 1.071 nan 8.290 nan 0.000 0.500 14 P HA 0.595 nan 4.420 nan 0.000 0.282 14 P C -1.023 175.993 177.300 -0.472 0.000 1.259 14 P CA -0.504 62.386 63.100 -0.350 0.000 0.826 14 P CB 0.913 32.526 31.700 -0.144 0.000 1.064 15 W N 0.469 121.769 121.300 -0.000 0.000 2.391 15 W HA 0.502 5.162 4.660 -0.000 0.000 0.311 15 W C 0.573 177.092 176.519 -0.000 0.000 1.087 15 W CA 0.642 57.987 57.345 -0.000 0.000 1.209 15 W CB 1.545 31.005 29.460 -0.000 0.000 1.273 15 W HN 0.933 nan 8.180 nan 0.000 0.482 16 G N 1.014 109.917 108.800 0.172 0.000 2.280 16 G HA2 0.251 4.211 3.960 0.000 0.000 0.277 16 G HA3 0.251 4.211 3.960 0.000 0.000 0.277 16 G C -0.815 174.117 174.900 0.052 0.000 1.288 16 G CA -0.502 44.660 45.100 0.103 0.000 1.075 16 G HN 0.674 nan 8.290 nan 0.000 0.480 17 A N 0.114 122.955 122.820 0.036 0.000 2.547 17 A HA 0.492 4.812 4.320 0.000 0.000 0.233 17 A C 0.913 178.500 177.584 0.004 0.000 1.067 17 A CA 1.450 53.498 52.037 0.019 0.000 0.763 17 A CB 0.125 19.134 19.000 0.016 0.000 1.007 17 A HN 1.198 nan 8.150 nan 0.000 0.506 18 K N 0.868 121.267 120.400 -0.002 0.000 2.168 18 K HA 0.499 4.819 4.320 0.000 0.000 0.258 18 K C 0.454 177.043 176.600 -0.017 0.000 1.010 18 K CA 0.124 56.402 56.287 -0.014 0.000 0.929 18 K CB 0.235 32.728 32.500 -0.013 0.000 0.998 18 K HN 2.104 nan 8.250 nan 0.000 0.479 19 V N 0.000 119.898 119.914 -0.027 0.000 2.409 19 V HA 0.000 4.120 4.120 0.000 0.000 0.244 19 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 19 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 19 V HN 0.000 nan 8.190 nan 0.000 0.556