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 2w6i_1_H DATA FIRST_RESID 18 DATA SEQUENCE FTFASXTQVX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XSGSVTVNXX XSVQLLAEXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXEIQIRIEA N 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.838 175.800 0.064 0.000 0.967 18 F CA 0.000 58.024 58.000 0.040 0.000 1.383 18 F CB 0.000 39.021 39.000 0.035 0.000 1.145 19 T N 7.028 121.309 114.554 -0.454 0.000 2.786 19 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 19 T C -1.802 172.519 174.700 -0.632 0.000 0.992 19 T CA -0.292 61.538 62.100 -0.449 0.000 0.954 19 T CB 0.870 69.639 68.868 -0.164 0.000 0.934 19 T HN 0.409 nan 8.240 nan 0.000 0.440 20 F N 3.597 123.094 119.950 -0.754 0.000 2.536 20 F HA 0.797 5.324 4.527 -0.000 0.000 0.322 20 F C -0.799 174.863 175.800 -0.229 0.000 1.144 20 F CA -1.303 56.394 58.000 -0.506 0.000 0.924 20 F CB 0.624 39.305 39.000 -0.532 0.000 1.181 20 F HN 0.740 nan 8.300 nan 0.000 0.438 21 A N 3.293 125.956 122.820 -0.261 0.000 2.586 21 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 21 A C -1.268 176.198 177.584 -0.197 0.000 1.086 21 A CA -0.141 51.681 52.037 -0.358 0.000 0.665 21 A CB 1.169 20.046 19.000 -0.206 0.000 1.279 21 A HN 1.217 nan 8.150 nan 0.000 0.423 25 Q N 1.625 121.368 119.800 -0.095 0.000 2.301 25 Q HA 0.756 5.096 4.340 -0.000 0.000 0.267 25 Q C -1.004 174.891 176.000 -0.176 0.000 1.035 25 Q CA -0.490 55.240 55.803 -0.121 0.000 0.856 25 Q CB 2.425 31.090 28.738 -0.122 0.000 1.337 25 Q HN 0.219 nan 8.270 nan 0.000 0.450 80 G N 0.586 109.412 108.800 0.043 0.000 2.250 80 G HA2 0.450 4.410 3.960 -0.000 0.000 0.189 80 G HA3 0.450 4.410 3.960 -0.000 0.000 0.189 80 G C -0.401 174.525 174.900 0.044 0.000 1.298 80 G CA 0.551 45.681 45.100 0.049 0.000 1.246 80 G HN 2.381 nan 8.290 nan 0.000 0.513 81 S N -1.950 113.783 115.700 0.054 0.000 2.607 81 S HA 0.857 5.327 4.470 -0.000 0.000 0.273 81 S C -1.311 173.325 174.600 0.060 0.000 1.148 81 S CA 0.071 58.299 58.200 0.047 0.000 0.833 81 S CB 1.907 65.130 63.200 0.038 0.000 1.130 81 S HN 2.243 nan 8.310 nan 0.000 0.470 82 V N 0.710 120.654 119.914 0.050 0.000 2.971 82 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 82 V C -1.456 174.669 176.094 0.053 0.000 1.130 82 V CA 0.013 62.351 62.300 0.062 0.000 0.964 82 V CB 2.186 34.036 31.823 0.045 0.000 1.029 82 V HN 1.230 nan 8.190 nan 0.000 0.427 83 T N 4.873 119.467 114.554 0.068 0.000 2.952 83 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 83 T C -1.008 173.727 174.700 0.058 0.000 1.064 83 T CA -0.443 61.688 62.100 0.052 0.000 1.008 83 T CB 1.589 70.485 68.868 0.046 0.000 1.078 83 T HN 1.117 nan 8.240 nan 0.000 0.459 84 V N 1.439 121.375 119.914 0.038 0.000 2.443 84 V HA 0.667 4.787 4.120 -0.000 0.000 0.293 84 V C -0.375 175.734 176.094 0.025 0.000 1.021 84 V CA -0.924 61.395 62.300 0.033 0.000 0.848 84 V CB 1.350 33.183 31.823 0.016 0.000 0.998 84 V HN 0.792 nan 8.190 nan 0.000 0.424 90 V N 3.662 123.662 119.914 0.143 0.000 2.735 90 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 90 V C -1.097 175.138 176.094 0.235 0.000 1.061 90 V CA -0.569 61.849 62.300 0.196 0.000 0.913 90 V CB 1.965 33.932 31.823 0.239 0.000 1.005 90 V HN 1.002 nan 8.190 nan 0.000 0.428 91 Q N 3.997 123.904 119.800 0.179 0.000 2.274 91 Q HA 0.598 4.938 4.340 -0.000 0.000 0.268 91 Q C -1.752 174.331 176.000 0.138 0.000 1.015 91 Q CA -0.777 55.086 55.803 0.099 0.000 0.775 91 Q CB 2.686 31.450 28.738 0.043 0.000 1.256 91 Q HN 0.581 nan 8.270 nan 0.000 0.442 92 L N 3.783 125.096 121.223 0.151 0.000 2.296 92 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 92 L C -1.502 175.515 176.870 0.245 0.000 1.023 92 L CA -0.489 54.473 54.840 0.205 0.000 0.812 92 L CB 1.131 43.314 42.059 0.205 0.000 1.223 92 L HN 0.704 nan 8.230 nan 0.000 0.421 93 L N 6.049 127.377 121.223 0.175 0.000 2.377 93 L HA 0.737 5.077 4.340 -0.000 0.000 0.270 93 L C -0.312 176.639 176.870 0.134 0.000 0.991 93 L CA -0.607 54.315 54.840 0.136 0.000 0.851 93 L CB 1.531 43.631 42.059 0.068 0.000 1.218 93 L HN 0.735 nan 8.230 nan 0.000 0.420 94 A N 2.599 125.518 122.820 0.165 0.000 2.317 94 A HA 0.501 4.821 4.320 -0.000 0.000 0.327 94 A C 0.024 177.647 177.584 0.066 0.000 1.178 94 A CA -0.462 51.656 52.037 0.134 0.000 0.817 94 A CB 1.166 20.297 19.000 0.218 0.000 1.189 94 A HN 0.775 nan 8.150 nan 0.000 0.489 131 I N 1.873 122.445 120.570 0.004 0.000 2.277 131 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 131 I C 2.402 178.522 176.117 0.004 0.000 1.094 131 I CA 1.388 62.690 61.300 0.004 0.000 1.393 131 I CB -1.289 36.712 38.000 0.003 0.000 1.078 131 I HN 0.148 nan 8.210 nan 0.000 0.417 132 Q N 0.916 120.718 119.800 0.004 0.000 2.062 132 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 132 Q C 2.441 178.444 176.000 0.004 0.000 0.996 132 Q CA 1.852 57.658 55.803 0.004 0.000 0.859 132 Q CB -0.468 28.273 28.738 0.003 0.000 0.920 132 Q HN 0.528 nan 8.270 nan 0.000 0.415 133 I N 0.205 120.778 120.570 0.005 0.000 2.194 133 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 133 I C 2.757 178.878 176.117 0.006 0.000 1.093 133 I CA 1.341 62.645 61.300 0.006 0.000 1.355 133 I CB -0.361 37.643 38.000 0.006 0.000 1.046 133 I HN 0.181 nan 8.210 nan 0.000 0.413 134 R N 1.239 121.743 120.500 0.006 0.000 2.083 134 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 134 R C 2.365 178.669 176.300 0.006 0.000 1.137 134 R CA 1.643 57.747 56.100 0.006 0.000 0.951 134 R CB -0.250 30.054 30.300 0.006 0.000 0.851 134 R HN 0.285 nan 8.270 nan 0.000 0.434 135 I N 0.681 121.254 120.570 0.005 0.000 2.118 135 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 135 I C 2.590 178.711 176.117 0.005 0.000 1.070 135 I CA 1.872 63.175 61.300 0.005 0.000 1.327 135 I CB -0.522 37.480 38.000 0.004 0.000 1.034 135 I HN 0.418 nan 8.210 nan 0.000 0.405 136 E N 1.215 121.418 120.200 0.006 0.000 2.070 136 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 136 E C 2.205 178.809 176.600 0.007 0.000 1.004 136 E CA 1.705 58.108 56.400 0.006 0.000 0.805 136 E CB -0.075 29.629 29.700 0.006 0.000 0.744 136 E HN 0.505 nan 8.360 nan 0.000 0.451 137 A N 1.575 124.400 122.820 0.009 0.000 1.835 137 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 137 A C 1.430 179.021 177.584 0.010 0.000 1.199 137 A CA 1.135 53.179 52.037 0.011 0.000 0.615 137 A CB -0.709 18.298 19.000 0.012 0.000 0.838 137 A HN 0.298 nan 8.150 nan 0.000 0.444 138 N N 0.000 118.705 118.700 0.009 0.000 1.763 138 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 138 N CA 0.000 53.055 53.050 0.008 0.000 0.885 138 N CB 0.000 38.491 38.487 0.007 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667