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 3n96_1_F DATA FIRST_RESID 26 DATA SEQUENCE SQRERAEQNR IIFDSV 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.600 174.600 -0.001 0.000 1.055 26 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 26 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 27 Q N 0.467 120.268 119.800 0.002 0.000 2.187 27 Q HA 0.101 4.442 4.340 0.000 0.000 0.199 27 Q C 2.122 178.127 176.000 0.008 0.000 0.957 27 Q CA 0.687 56.493 55.803 0.005 0.000 0.857 27 Q CB -0.145 28.597 28.738 0.008 0.000 0.929 27 Q HN 0.427 nan 8.270 nan 0.000 0.453 28 R N 0.505 121.010 120.500 0.007 0.000 2.152 28 R HA -0.129 4.211 4.340 0.000 0.000 0.232 28 R C 1.382 177.687 176.300 0.008 0.000 1.117 28 R CA 1.063 57.169 56.100 0.009 0.000 0.981 28 R CB 0.333 30.638 30.300 0.008 0.000 0.870 28 R HN 0.180 nan 8.270 nan 0.000 0.451 29 E N -0.604 119.597 120.200 0.003 0.000 2.307 29 E HA -0.058 4.292 4.350 0.000 0.000 0.195 29 E C 1.736 178.331 176.600 -0.008 0.000 0.975 29 E CA 0.241 56.640 56.400 -0.002 0.000 0.878 29 E CB -0.036 29.662 29.700 -0.003 0.000 0.845 29 E HN 0.265 nan 8.360 nan 0.000 0.488 30 R N 1.085 121.579 120.500 -0.009 0.000 2.073 30 R HA -0.036 4.304 4.340 0.000 0.000 0.234 30 R C 2.242 178.528 176.300 -0.024 0.000 1.134 30 R CA 1.366 57.455 56.100 -0.019 0.000 0.952 30 R CB -0.175 30.116 30.300 -0.014 0.000 0.850 30 R HN 0.120 nan 8.270 nan 0.000 0.433 31 A N 0.568 123.387 122.820 -0.003 0.000 2.024 31 A HA -0.221 4.099 4.320 0.000 0.000 0.220 31 A C 1.915 179.506 177.584 0.012 0.000 1.164 31 A CA 1.632 53.679 52.037 0.016 0.000 0.643 31 A CB -0.461 18.563 19.000 0.040 0.000 0.806 31 A HN 0.517 nan 8.150 nan 0.000 0.451 32 E N -0.889 119.313 120.200 0.002 0.000 2.208 32 E HA -0.201 4.149 4.350 0.000 0.000 0.193 32 E C 2.142 178.731 176.600 -0.019 0.000 0.988 32 E CA 1.030 57.431 56.400 0.003 0.000 0.828 32 E CB -0.054 29.647 29.700 0.002 0.000 0.763 32 E HN 0.836 nan 8.360 nan 0.000 0.478 33 Q N 0.139 119.913 119.800 -0.043 0.000 2.123 33 Q HA -0.113 4.227 4.340 0.000 0.000 0.196 33 Q C 1.675 177.594 176.000 -0.134 0.000 0.958 33 Q CA 1.026 56.787 55.803 -0.070 0.000 0.841 33 Q CB 0.126 28.825 28.738 -0.066 0.000 0.915 33 Q HN 0.168 nan 8.270 nan 0.000 0.455 34 N N 1.103 119.690 118.700 -0.188 0.000 2.137 34 N HA -0.225 4.515 4.740 0.000 0.000 0.190 34 N C 1.638 176.849 175.510 -0.498 0.000 1.017 34 N CA 1.422 54.205 53.050 -0.445 0.000 0.859 34 N CB -0.432 37.800 38.487 -0.425 0.000 1.002 34 N HN 0.271 nan 8.380 nan 0.000 0.428 35 R N 0.698 121.148 120.500 -0.084 0.000 2.103 35 R HA -0.051 4.289 4.340 0.000 0.000 0.242 35 R C 2.131 178.465 176.300 0.057 0.000 1.142 35 R CA 1.139 57.313 56.100 0.124 0.000 0.960 35 R CB -0.259 30.107 30.300 0.109 0.000 0.858 35 R HN 0.213 nan 8.270 nan 0.000 0.439 36 I N 0.233 120.788 120.570 -0.026 0.000 2.179 36 I HA -0.302 3.868 4.170 0.000 0.000 0.242 36 I C 2.181 178.276 176.117 -0.037 0.000 1.088 36 I CA 1.305 62.592 61.300 -0.021 0.000 1.357 36 I CB -0.216 37.763 38.000 -0.035 0.000 1.051 36 I HN 0.210 nan 8.210 nan 0.000 0.409 37 I N 0.103 120.596 120.570 -0.129 0.000 2.127 37 I HA -0.316 3.854 4.170 0.000 0.000 0.241 37 I C 2.465 178.554 176.117 -0.047 0.000 1.075 37 I CA 1.567 62.779 61.300 -0.146 0.000 1.334 37 I CB -0.575 37.259 38.000 -0.277 0.000 1.040 37 I HN 0.065 nan 8.210 nan 0.000 0.405 38 F N 1.486 121.436 119.950 -0.000 0.000 2.087 38 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 38 F C 2.303 178.103 175.800 -0.000 0.000 1.100 38 F CA 1.510 59.510 58.000 -0.000 0.000 1.226 38 F CB -1.273 37.727 39.000 -0.000 0.000 0.983 38 F HN 0.144 nan 8.300 nan 0.000 0.479 39 D N -0.903 119.611 120.400 0.189 0.000 2.178 39 D HA -0.142 4.498 4.640 0.000 0.000 0.201 39 D C 2.462 178.803 176.300 0.069 0.000 0.980 39 D CA 1.439 55.501 54.000 0.104 0.000 0.842 39 D CB -0.428 40.415 40.800 0.071 0.000 0.948 39 D HN 0.187 nan 8.370 nan 0.000 0.472 40 S N -0.704 115.031 115.700 0.058 0.000 2.371 40 S HA 0.004 4.474 4.470 0.000 0.000 0.221 40 S C 1.126 175.753 174.600 0.044 0.000 1.036 40 S CA 0.084 58.306 58.200 0.037 0.000 0.965 40 S CB -0.063 63.147 63.200 0.017 0.000 0.845 40 S HN -0.073 nan 8.310 nan 0.000 0.475 41 V N 0.000 119.951 119.914 0.062 0.000 2.409 41 V HA 0.000 4.120 4.120 0.000 0.000 0.244 41 V CA 0.000 62.338 62.300 0.064 0.000 1.235 41 V CB 0.000 31.878 31.823 0.092 0.000 1.184 41 V HN 0.000 nan 8.190 nan 0.000 0.556