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 1q4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.779 175.800 -0.036 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 2 V N 2.137 121.630 119.914 -0.701 0.000 2.763 2 V HA 0.295 4.413 4.120 -0.003 0.000 0.306 2 V C -0.257 175.745 176.094 -0.153 0.000 1.059 2 V CA -0.363 61.688 62.300 -0.415 0.000 1.138 2 V CB 0.855 32.366 31.823 -0.521 0.000 0.940 2 V HN 0.702 nan 8.190 nan 0.000 0.489 3 N N 4.098 122.727 118.700 -0.119 0.000 2.776 3 N HA 0.383 5.122 4.740 -0.003 0.000 0.245 3 N C -0.639 174.794 175.510 -0.128 0.000 1.121 3 N CA -0.372 52.628 53.050 -0.083 0.000 0.852 3 N CB 0.833 39.287 38.487 -0.055 0.000 1.142 3 N HN 1.110 nan 8.380 nan 0.000 0.514 4 Q N 0.429 120.132 119.800 -0.162 0.000 2.804 4 Q HA 0.296 4.634 4.340 -0.003 0.000 0.302 4 Q C -1.487 174.381 176.000 -0.221 0.000 0.885 4 Q CA -0.892 54.792 55.803 -0.199 0.000 0.759 4 Q CB 1.116 29.782 28.738 -0.120 0.000 1.465 4 Q HN 0.240 nan 8.270 nan 0.000 0.432 5 H N 1.170 120.229 119.070 -0.019 0.000 2.846 5 H HA 0.346 4.900 4.556 -0.003 0.000 0.278 5 H C -0.610 174.717 175.328 -0.002 0.000 1.117 5 H CA -0.149 55.899 56.048 -0.001 0.000 1.406 5 H CB 0.366 30.131 29.762 0.005 0.000 1.445 5 H HN 0.343 nan 8.280 nan 0.000 0.469 6 L N 4.457 125.740 121.223 0.099 0.000 2.283 6 L HA 0.225 4.563 4.340 -0.003 0.000 0.287 6 L C -0.106 176.832 176.870 0.114 0.000 1.073 6 L CA -0.241 54.646 54.840 0.077 0.000 0.822 6 L CB 0.358 42.446 42.059 0.048 0.000 1.186 6 L HN 0.521 nan 8.230 nan 0.000 0.436 7 C N 2.810 122.190 119.300 0.134 0.000 2.547 7 C HA 0.887 5.346 4.460 -0.003 0.000 0.313 7 C C 0.947 175.996 174.990 0.097 0.000 1.191 7 C CA -0.151 58.940 59.018 0.121 0.000 1.474 7 C CB 0.718 28.520 27.740 0.104 0.000 2.081 7 C HN 1.123 nan 8.230 nan 0.000 0.476 8 G N 2.886 111.716 108.800 0.051 0.000 2.498 8 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.251 8 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.251 8 G C 1.083 175.884 174.900 -0.164 0.000 1.170 8 G CA 0.714 45.791 45.100 -0.038 0.000 0.944 8 G HN 1.553 nan 8.290 nan 0.000 0.567 9 S N -0.246 115.302 115.700 -0.253 0.000 2.474 9 S HA -0.079 4.389 4.470 -0.003 0.000 0.235 9 S C 1.717 176.156 174.600 -0.270 0.000 0.997 9 S CA 1.913 59.935 58.200 -0.296 0.000 0.949 9 S CB -0.399 62.622 63.200 -0.298 0.000 0.766 9 S HN 0.714 nan 8.310 nan 0.000 0.517 10 H N 1.068 120.081 119.070 -0.095 0.000 2.357 10 H HA 0.112 4.666 4.556 -0.003 0.000 0.301 10 H C 2.152 177.421 175.328 -0.098 0.000 1.082 10 H CA 1.409 57.409 56.048 -0.081 0.000 1.342 10 H CB -0.678 29.052 29.762 -0.054 0.000 1.389 10 H HN 0.397 nan 8.280 nan 0.000 0.511 11 L N 0.738 121.974 121.223 0.022 0.000 2.083 11 L HA -0.095 4.244 4.340 -0.003 0.000 0.209 11 L C 2.169 178.927 176.870 -0.186 0.000 1.083 11 L CA 1.089 55.909 54.840 -0.033 0.000 0.752 11 L CB -0.517 41.564 42.059 0.036 0.000 0.899 11 L HN -0.032 nan 8.230 nan 0.000 0.433 12 V N -0.798 118.914 119.914 -0.337 0.000 2.591 12 V HA -0.092 4.026 4.120 -0.003 0.000 0.249 12 V C 2.565 178.461 176.094 -0.331 0.000 1.053 12 V CA 1.149 63.161 62.300 -0.481 0.000 1.068 12 V CB -0.526 30.997 31.823 -0.500 0.000 0.689 12 V HN 0.381 nan 8.190 nan 0.000 0.462 13 E N 0.657 120.760 120.200 -0.162 0.000 2.072 13 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 13 E C 2.384 178.987 176.600 0.004 0.000 0.985 13 E CA 1.442 57.823 56.400 -0.032 0.000 0.801 13 E CB -0.375 29.328 29.700 0.005 0.000 0.750 13 E HN 0.539 nan 8.360 nan 0.000 0.452 14 A N 1.162 123.959 122.820 -0.040 0.000 1.877 14 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 14 A C 2.369 179.924 177.584 -0.048 0.000 1.186 14 A CA 1.147 53.181 52.037 -0.006 0.000 0.620 14 A CB -0.771 18.233 19.000 0.007 0.000 0.822 14 A HN 0.208 nan 8.150 nan 0.000 0.443 15 L N -2.114 118.978 121.223 -0.217 0.000 2.191 15 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 15 L C 2.518 179.131 176.870 -0.428 0.000 1.103 15 L CA 1.345 55.932 54.840 -0.421 0.000 0.769 15 L CB -0.451 41.116 42.059 -0.820 0.000 0.908 15 L HN 0.613 nan 8.230 nan 0.000 0.438 16 Y N 0.169 120.229 120.300 -0.400 0.000 2.243 16 Y HA -0.207 4.342 4.550 -0.003 0.000 0.293 16 Y C 2.234 178.150 175.900 0.028 0.000 1.124 16 Y CA 1.331 59.400 58.100 -0.053 0.000 1.159 16 Y CB -0.018 38.454 38.460 0.019 0.000 1.008 16 Y HN 0.046 nan 8.280 nan 0.000 0.527 17 L N -0.721 120.460 121.223 -0.069 0.000 2.044 17 L HA -0.078 4.261 4.340 -0.003 0.000 0.205 17 L C 2.155 178.979 176.870 -0.078 0.000 1.075 17 L CA 1.621 56.404 54.840 -0.094 0.000 0.747 17 L CB -0.965 41.112 42.059 0.030 0.000 0.903 17 L HN 0.080 nan 8.230 nan 0.000 0.435 18 V N -1.154 118.744 119.914 -0.026 0.000 2.427 18 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 18 V C 2.473 178.537 176.094 -0.051 0.000 1.051 18 V CA 1.744 64.027 62.300 -0.029 0.000 1.048 18 V CB -0.480 31.339 31.823 -0.007 0.000 0.666 18 V HN 0.642 nan 8.190 nan 0.000 0.456 19 C N -0.931 118.345 119.300 -0.039 0.000 2.505 19 C HA 0.427 4.885 4.460 -0.003 0.000 0.279 19 C C 2.170 177.147 174.990 -0.022 0.000 1.316 19 C CA 0.323 59.342 59.018 0.001 0.000 1.720 19 C CB -0.796 27.003 27.740 0.099 0.000 2.050 19 C HN 0.791 nan 8.230 nan 0.000 0.493 20 G N 0.600 109.348 108.800 -0.087 0.000 2.574 20 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.301 20 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.301 20 G C 0.887 175.746 174.900 -0.069 0.000 1.166 20 G CA 0.734 45.750 45.100 -0.140 0.000 0.971 20 G HN 0.449 nan 8.290 nan 0.000 0.542 21 E N 0.510 120.688 120.200 -0.038 0.000 2.268 21 E HA -0.068 4.280 4.350 -0.003 0.000 0.195 21 E C 2.725 179.333 176.600 0.013 0.000 0.995 21 E CA 1.227 57.622 56.400 -0.009 0.000 0.836 21 E CB 0.030 29.725 29.700 -0.008 0.000 0.763 21 E HN 0.413 nan 8.360 nan 0.000 0.491 22 R N -0.247 120.266 120.500 0.022 0.000 2.073 22 R HA 0.112 4.451 4.340 -0.003 0.000 0.229 22 R C 1.127 177.465 176.300 0.063 0.000 1.120 22 R CA 0.900 57.026 56.100 0.043 0.000 0.967 22 R CB -0.431 29.900 30.300 0.051 0.000 0.862 22 R HN 0.276 nan 8.270 nan 0.000 0.436 23 G N -0.733 108.122 108.800 0.091 0.000 2.660 23 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.215 23 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.215 23 G C -0.482 174.554 174.900 0.227 0.000 1.345 23 G CA -0.278 44.890 45.100 0.114 0.000 0.877 23 G HN 0.372 nan 8.290 nan 0.000 0.549 24 F N -2.488 117.519 119.950 0.095 0.000 2.741 24 F HA 0.802 5.327 4.527 -0.003 0.000 0.313 24 F C -0.656 175.246 175.800 0.170 0.000 1.153 24 F CA -1.931 56.106 58.000 0.062 0.000 0.931 24 F CB 0.993 39.987 39.000 -0.010 0.000 1.335 24 F HN 1.103 nan 8.300 nan 0.000 0.460 25 F N 0.946 121.084 119.950 0.312 0.000 2.449 25 F HA 0.648 5.175 4.527 -0.000 0.000 0.342 25 F C -1.665 174.380 175.800 0.409 0.000 1.127 25 F CA -1.527 56.605 58.000 0.221 0.000 0.975 25 F CB 0.913 39.979 39.000 0.109 0.000 1.146 25 F HN 0.635 nan 8.300 nan 0.000 0.444 26 Y N 3.771 124.315 120.300 0.407 0.000 2.369 26 Y HA 0.552 5.100 4.550 -0.002 0.000 0.337 26 Y C -0.399 175.648 175.900 0.245 0.000 0.961 26 Y CA -0.952 57.332 58.100 0.307 0.000 1.186 26 Y CB 1.386 40.055 38.460 0.348 0.000 1.139 26 Y HN 0.816 nan 8.280 nan 0.000 0.494 27 T N 5.015 119.390 114.554 -0.298 0.000 2.991 27 T HA 0.330 4.679 4.350 -0.003 0.000 0.347 27 T C -2.388 172.065 174.700 -0.412 0.000 1.122 27 T CA -1.869 60.105 62.100 -0.211 0.000 1.062 27 T CB 1.255 70.155 68.868 0.055 0.000 1.043 27 T HN 0.474 nan 8.240 nan 0.000 0.491 28 P HA 0.093 nan 4.420 nan 0.000 0.256 28 P C 0.240 177.474 177.300 -0.110 0.000 1.335 28 P CA -0.255 62.655 63.100 -0.317 0.000 0.808 28 P CB -0.047 31.571 31.700 -0.137 0.000 1.305 29 K N -0.214 120.136 120.400 -0.083 0.000 2.448 29 K HA 0.123 4.442 4.320 -0.003 0.000 0.278 29 K C 0.042 176.631 176.600 -0.019 0.000 1.009 29 K CA 0.140 56.407 56.287 -0.033 0.000 0.995 29 K CB -0.371 32.116 32.500 -0.021 0.000 0.917 29 K HN -0.085 nan 8.250 nan 0.000 0.481 30 T N 0.000 114.551 114.554 -0.005 0.000 3.816 30 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 30 T CA 0.000 62.102 62.100 0.003 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658