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 1t2v_1_H DATA FIRST_RESID 1 DATA SEQUENCE GAAYDIXQVF PFAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 A N -0.191 122.670 122.820 0.069 0.000 2.072 2 A HA 0.688 5.008 4.320 0.001 0.000 0.216 2 A C 1.566 179.249 177.584 0.166 0.000 1.156 2 A CA 1.793 53.891 52.037 0.101 0.000 0.701 2 A CB -0.222 18.818 19.000 0.067 0.000 0.816 2 A HN 2.079 nan 8.150 nan 0.000 0.458 3 A N -0.137 122.749 122.820 0.110 0.000 2.310 3 A HA 0.653 4.973 4.320 0.001 0.000 0.299 3 A C -0.494 177.169 177.584 0.132 0.000 1.147 3 A CA -0.445 51.624 52.037 0.052 0.000 0.818 3 A CB 0.093 19.082 19.000 -0.017 0.000 1.096 3 A HN 0.963 nan 8.150 nan 0.000 0.495 4 Y N -0.611 119.687 120.300 -0.004 0.000 2.544 4 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 4 Y C -0.954 174.943 175.900 -0.005 0.000 1.062 4 Y CA -1.499 56.599 58.100 -0.004 0.000 1.023 4 Y CB 1.137 39.596 38.460 -0.002 0.000 1.308 4 Y HN 0.497 nan 8.280 nan 0.000 0.457 5 D N 3.020 123.503 120.400 0.137 0.000 2.264 5 D HA 0.293 4.934 4.640 0.001 0.000 0.250 5 D C -0.428 175.945 176.300 0.121 0.000 1.113 5 D CA 0.265 54.301 54.000 0.059 0.000 0.871 5 D CB 1.894 42.720 40.800 0.044 0.000 1.167 5 D HN 0.407 nan 8.370 nan 0.000 0.447 9 V N 2.384 122.186 119.914 -0.187 0.000 2.649 9 V HA 0.386 4.507 4.120 0.001 0.000 0.292 9 V C -0.435 175.483 176.094 -0.292 0.000 1.055 9 V CA 0.067 62.304 62.300 -0.105 0.000 1.023 9 V CB 0.344 32.145 31.823 -0.038 0.000 0.992 9 V HN 0.542 nan 8.190 nan 0.000 0.480 10 F N 4.860 124.820 119.950 0.018 0.000 2.293 10 F HA 0.501 5.029 4.527 0.001 0.000 0.370 10 F C -1.349 174.468 175.800 0.027 0.000 1.090 10 F CA -1.667 56.340 58.000 0.013 0.000 1.133 10 F CB 0.470 39.472 39.000 0.005 0.000 1.360 10 F HN 0.430 nan 8.300 nan 0.000 0.489 11 P HA 0.164 nan 4.420 nan 0.000 0.307 11 P C -0.758 176.644 177.300 0.170 0.000 1.306 11 P CA -0.616 62.563 63.100 0.131 0.000 0.742 11 P CB 0.523 32.274 31.700 0.086 0.000 1.349 12 F N -0.063 119.913 119.950 0.044 0.000 2.529 12 F HA 0.408 4.935 4.527 0.000 0.000 0.365 12 F C 0.115 175.938 175.800 0.037 0.000 1.102 12 F CA 0.190 58.213 58.000 0.038 0.000 1.271 12 F CB -0.150 38.865 39.000 0.025 0.000 1.120 12 F HN 0.375 nan 8.300 nan 0.000 0.579 13 A N 3.869 126.269 122.820 -0.700 0.000 2.566 13 A HA 0.789 5.109 4.320 0.001 0.000 0.292 13 A C -0.543 176.644 177.584 -0.662 0.000 1.112 13 A CA -0.435 51.325 52.037 -0.461 0.000 0.707 13 A CB 0.631 19.510 19.000 -0.201 0.000 1.302 13 A HN 1.003 nan 8.150 nan 0.000 0.409 14 K N 0.000 120.211 120.400 -0.315 0.000 2.780 14 K HA 0.000 4.320 4.320 0.001 0.000 0.191 14 K CA 0.000 56.161 56.287 -0.211 0.000 0.838 14 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 14 K HN 0.000 nan 8.250 nan 0.000 0.543