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 1xda_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.846 175.800 0.076 0.000 0.967 1 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1 F CB 0.000 39.030 39.000 0.050 0.000 1.145 2 V N 3.726 123.644 119.914 0.007 0.000 2.282 2 V HA -0.345 3.775 4.120 0.000 0.000 0.249 2 V C 2.146 178.057 176.094 -0.305 0.000 1.057 2 V CA 2.721 64.962 62.300 -0.098 0.000 1.032 2 V CB -0.670 31.148 31.823 -0.010 0.000 0.645 2 V HN 0.757 nan 8.190 nan 0.000 0.447 3 N N -0.459 117.857 118.700 -0.641 0.000 2.149 3 N HA -0.252 4.488 4.740 0.000 0.000 0.188 3 N C 1.951 177.128 175.510 -0.556 0.000 1.019 3 N CA 1.570 54.289 53.050 -0.552 0.000 0.857 3 N CB -0.143 38.071 38.487 -0.455 0.000 0.997 3 N HN 0.599 nan 8.380 nan 0.000 0.426 4 Q N -0.705 118.561 119.800 -0.890 0.000 2.119 4 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 4 Q C 1.977 177.902 176.000 -0.124 0.000 0.972 4 Q CA 1.174 56.773 55.803 -0.340 0.000 0.847 4 Q CB -0.156 28.495 28.738 -0.145 0.000 0.903 4 Q HN 0.595 nan 8.270 nan 0.000 0.433 5 H N 0.416 119.370 119.070 -0.192 0.000 2.321 5 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 5 H C 2.013 177.303 175.328 -0.063 0.000 1.087 5 H CA 1.710 57.714 56.048 -0.074 0.000 1.319 5 H CB -0.006 29.720 29.762 -0.060 0.000 1.379 5 H HN 0.296 nan 8.280 nan 0.000 0.501 6 L N -0.151 121.034 121.223 -0.063 0.000 2.017 6 L HA -0.208 4.132 4.340 0.000 0.000 0.208 6 L C 3.297 180.168 176.870 0.002 0.000 1.073 6 L CA 1.182 55.995 54.840 -0.045 0.000 0.745 6 L CB -0.816 41.256 42.059 0.021 0.000 0.894 6 L HN 0.389 nan 8.230 nan 0.000 0.432 7 C N 0.835 120.124 119.300 -0.018 0.000 2.413 7 C HA -0.125 4.335 4.460 0.000 0.000 0.276 7 C C 2.909 177.902 174.990 0.004 0.000 1.248 7 C CA 1.036 60.069 59.018 0.024 0.000 1.742 7 C CB -1.297 26.434 27.740 -0.016 0.000 2.017 7 C HN 0.650 nan 8.230 nan 0.000 0.481 8 G N -0.634 108.128 108.800 -0.063 0.000 2.422 8 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 8 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 8 G C 1.922 176.667 174.900 -0.258 0.000 1.146 8 G CA 1.267 46.304 45.100 -0.104 0.000 0.769 8 G HN 0.645 nan 8.290 nan 0.000 0.547 9 S N -0.182 115.337 115.700 -0.301 0.000 2.382 9 S HA -0.158 4.312 4.470 0.000 0.000 0.228 9 S C 2.149 176.543 174.600 -0.343 0.000 1.027 9 S CA 1.444 59.423 58.200 -0.368 0.000 0.991 9 S CB -0.512 62.441 63.200 -0.413 0.000 0.823 9 S HN 0.577 nan 8.310 nan 0.000 0.469 10 H N 0.768 119.745 119.070 -0.155 0.000 2.395 10 H HA 0.106 4.663 4.556 0.000 0.000 0.299 10 H C 2.186 177.441 175.328 -0.123 0.000 1.070 10 H CA 1.393 57.373 56.048 -0.114 0.000 1.356 10 H CB -0.282 29.429 29.762 -0.085 0.000 1.401 10 H HN 0.385 nan 8.280 nan 0.000 0.524 11 L N 0.884 122.087 121.223 -0.033 0.000 2.046 11 L HA -0.143 4.197 4.340 0.000 0.000 0.208 11 L C 2.783 179.536 176.870 -0.194 0.000 1.077 11 L CA 1.056 55.846 54.840 -0.084 0.000 0.747 11 L CB -0.361 41.667 42.059 -0.052 0.000 0.896 11 L HN 0.158 nan 8.230 nan 0.000 0.432 12 V N -2.960 116.777 119.914 -0.295 0.000 2.515 12 V HA -0.182 3.938 4.120 0.000 0.000 0.250 12 V C 2.328 178.330 176.094 -0.153 0.000 1.058 12 V CA 1.707 63.823 62.300 -0.307 0.000 1.064 12 V CB -0.622 31.013 31.823 -0.313 0.000 0.675 12 V HN 0.343 nan 8.190 nan 0.000 0.461 13 E N 1.818 121.950 120.200 -0.113 0.000 2.110 13 E HA -0.084 4.266 4.350 0.000 0.000 0.193 13 E C 2.087 178.699 176.600 0.021 0.000 0.988 13 E CA 1.849 58.236 56.400 -0.022 0.000 0.804 13 E CB -0.640 29.031 29.700 -0.047 0.000 0.745 13 E HN 0.667 nan 8.360 nan 0.000 0.458 14 A N 0.454 123.248 122.820 -0.043 0.000 1.873 14 A HA -0.103 4.217 4.320 0.000 0.000 0.215 14 A C 2.321 179.838 177.584 -0.112 0.000 1.186 14 A CA 1.382 53.390 52.037 -0.049 0.000 0.616 14 A CB -0.735 18.236 19.000 -0.048 0.000 0.823 14 A HN 0.340 nan 8.150 nan 0.000 0.442 15 L N -1.986 119.078 121.223 -0.264 0.000 2.131 15 L HA -0.188 4.152 4.340 0.000 0.000 0.210 15 L C 2.571 179.236 176.870 -0.342 0.000 1.092 15 L CA 1.596 56.148 54.840 -0.480 0.000 0.759 15 L CB -0.631 40.747 42.059 -1.134 0.000 0.903 15 L HN 0.605 nan 8.230 nan 0.000 0.435 16 Y N 0.729 120.889 120.300 -0.234 0.000 2.128 16 Y HA -0.314 4.234 4.550 -0.002 0.000 0.284 16 Y C 2.365 178.297 175.900 0.053 0.000 1.154 16 Y CA 1.829 60.002 58.100 0.122 0.000 1.149 16 Y CB -0.218 38.322 38.460 0.134 0.000 0.976 16 Y HN 0.054 nan 8.280 nan 0.000 0.505 17 L N -0.692 120.500 121.223 -0.052 0.000 2.027 17 L HA -0.113 4.227 4.340 0.000 0.000 0.206 17 L C 2.262 179.055 176.870 -0.128 0.000 1.074 17 L CA 1.634 56.394 54.840 -0.134 0.000 0.745 17 L CB -0.934 41.119 42.059 -0.010 0.000 0.898 17 L HN 0.145 nan 8.230 nan 0.000 0.433 18 V N -1.230 118.629 119.914 -0.092 0.000 2.358 18 V HA -0.300 3.820 4.120 0.000 0.000 0.246 18 V C 2.516 178.574 176.094 -0.060 0.000 1.047 18 V CA 1.833 64.091 62.300 -0.071 0.000 1.035 18 V CB -0.530 31.254 31.823 -0.065 0.000 0.658 18 V HN 0.633 nan 8.190 nan 0.000 0.452 19 C N -0.534 118.735 119.300 -0.050 0.000 2.467 19 C HA 0.356 4.816 4.460 0.000 0.000 0.279 19 C C 2.041 177.024 174.990 -0.011 0.000 1.347 19 C CA 0.140 59.167 59.018 0.016 0.000 1.748 19 C CB -1.299 26.524 27.740 0.139 0.000 1.977 19 C HN 0.813 nan 8.230 nan 0.000 0.501 20 G N 0.966 109.710 108.800 -0.094 0.000 2.611 20 G HA2 -0.358 3.602 3.960 0.000 0.000 0.301 20 G HA3 -0.358 3.602 3.960 0.000 0.000 0.301 20 G C 0.652 175.508 174.900 -0.073 0.000 1.233 20 G CA 0.742 45.757 45.100 -0.141 0.000 0.993 20 G HN 0.489 nan 8.290 nan 0.000 0.553 21 E N 0.631 120.804 120.200 -0.046 0.000 2.267 21 E HA -0.137 4.213 4.350 0.000 0.000 0.197 21 E C 2.707 179.312 176.600 0.008 0.000 0.998 21 E CA 1.137 57.526 56.400 -0.018 0.000 0.830 21 E CB -0.111 29.582 29.700 -0.012 0.000 0.751 21 E HN 0.504 nan 8.360 nan 0.000 0.491 22 R N 0.220 120.736 120.500 0.026 0.000 2.148 22 R HA -0.008 4.332 4.340 0.000 0.000 0.227 22 R C 1.288 177.637 176.300 0.082 0.000 1.103 22 R CA 0.496 56.630 56.100 0.056 0.000 0.983 22 R CB -0.287 30.054 30.300 0.069 0.000 0.874 22 R HN 0.179 nan 8.270 nan 0.000 0.451 23 G N 0.721 109.581 108.800 0.100 0.000 2.697 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 23 G C -0.271 174.792 174.900 0.272 0.000 1.346 23 G CA 0.001 45.159 45.100 0.097 0.000 0.887 23 G HN 0.399 nan 8.290 nan 0.000 0.569 24 F N -4.100 115.871 119.950 0.035 0.000 2.842 24 F HA 0.728 5.254 4.527 -0.001 0.000 0.319 24 F C -1.389 174.444 175.800 0.055 0.000 1.159 24 F CA -2.039 56.036 58.000 0.124 0.000 0.902 24 F CB 0.505 39.580 39.000 0.125 0.000 1.311 24 F HN 0.625 nan 8.300 nan 0.000 0.453 25 F N 1.772 121.886 119.950 0.273 0.000 2.469 25 F HA 0.541 5.069 4.527 0.002 0.000 0.332 25 F C -0.946 175.092 175.800 0.396 0.000 1.103 25 F CA -0.999 57.109 58.000 0.180 0.000 0.979 25 F CB 1.758 40.816 39.000 0.097 0.000 1.137 25 F HN 0.590 nan 8.300 nan 0.000 0.463 26 Y N 2.345 122.858 120.300 0.356 0.000 2.328 26 Y HA 0.549 5.099 4.550 0.001 0.000 0.333 26 Y C -0.686 175.339 175.900 0.209 0.000 0.958 26 Y CA -0.997 57.293 58.100 0.318 0.000 1.167 26 Y CB 1.184 39.844 38.460 0.334 0.000 1.151 26 Y HN 0.587 nan 8.280 nan 0.000 0.470 27 T N 7.106 121.404 114.554 -0.427 0.000 2.892 27 T HA 0.475 4.825 4.350 0.000 0.000 0.311 27 T C -2.545 171.822 174.700 -0.554 0.000 1.033 27 T CA -1.439 60.445 62.100 -0.359 0.000 0.991 27 T CB 1.179 69.990 68.868 -0.095 0.000 0.981 27 T HN 0.449 nan 8.240 nan 0.000 0.457 28 P HA 0.459 nan 4.420 nan 0.000 0.289 28 P C -0.272 176.960 177.300 -0.113 0.000 1.299 28 P CA -0.747 62.148 63.100 -0.342 0.000 0.766 28 P CB 0.836 32.488 31.700 -0.080 0.000 1.226 29 K N 0.000 120.394 120.400 -0.010 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.300 56.287 0.021 0.000 0.000 29 K CB 0.000 32.533 32.500 0.056 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000