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 2w44_1_B 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 0.000 175.800 175.800 0.000 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.003 39.000 0.004 0.000 1.145 2 V N 5.471 124.896 119.914 -0.814 0.000 2.448 2 V HA 0.351 4.482 4.120 0.017 0.000 0.295 2 V C -0.254 175.319 176.094 -0.868 0.000 1.025 2 V CA -0.926 61.021 62.300 -0.589 0.000 0.859 2 V CB 1.580 33.218 31.823 -0.309 0.000 0.988 2 V HN 0.715 nan 8.190 nan 0.000 0.431 3 N N 4.522 122.963 118.700 -0.431 0.000 2.416 3 N HA 0.056 4.806 4.740 0.017 0.000 0.265 3 N C 1.034 176.474 175.510 -0.118 0.000 1.195 3 N CA 0.067 53.017 53.050 -0.166 0.000 0.943 3 N CB 1.315 39.853 38.487 0.086 0.000 1.115 3 N HN 0.606 nan 8.380 nan 0.000 0.481 4 Q N 2.163 121.903 119.800 -0.101 0.000 2.119 4 Q HA -0.172 4.178 4.340 0.017 0.000 0.201 4 Q C 1.186 177.201 176.000 0.024 0.000 0.972 4 Q CA 1.257 57.029 55.803 -0.051 0.000 0.847 4 Q CB -0.463 28.257 28.738 -0.030 0.000 0.903 4 Q HN 0.744 nan 8.270 nan 0.000 0.433 5 H N 1.232 120.293 119.070 -0.015 0.000 2.319 5 H HA -0.040 4.525 4.556 0.015 0.000 0.299 5 H C 1.956 177.285 175.328 0.002 0.000 1.092 5 H CA 1.568 57.615 56.048 -0.001 0.000 1.302 5 H CB -0.237 29.535 29.762 0.017 0.000 1.373 5 H HN 0.092 nan 8.280 nan 0.000 0.497 6 L N -1.075 120.078 121.223 -0.117 0.000 2.072 6 L HA -0.151 4.199 4.340 0.017 0.000 0.205 6 L C 2.978 179.843 176.870 -0.009 0.000 1.079 6 L CA 1.040 55.806 54.840 -0.124 0.000 0.752 6 L CB -0.676 41.386 42.059 0.004 0.000 0.906 6 L HN 0.459 nan 8.230 nan 0.000 0.436 7 C N 0.720 120.015 119.300 -0.009 0.000 2.413 7 C HA -0.122 4.348 4.460 0.017 0.000 0.276 7 C C 2.925 177.903 174.990 -0.019 0.000 1.248 7 C CA 0.995 60.012 59.018 -0.001 0.000 1.742 7 C CB -1.241 26.459 27.740 -0.067 0.000 2.017 7 C HN 0.658 nan 8.230 nan 0.000 0.481 8 G N 0.397 109.155 108.800 -0.070 0.000 2.505 8 G HA2 -0.324 3.647 3.960 0.017 0.000 0.220 8 G HA3 -0.324 3.647 3.960 0.017 0.000 0.220 8 G C 1.881 176.711 174.900 -0.116 0.000 1.145 8 G CA 1.806 46.849 45.100 -0.095 0.000 0.761 8 G HN 0.781 nan 8.290 nan 0.000 0.571 9 S N -0.386 115.215 115.700 -0.165 0.000 2.383 9 S HA -0.130 4.350 4.470 0.017 0.000 0.227 9 S C 2.040 176.521 174.600 -0.197 0.000 1.026 9 S CA 1.415 59.490 58.200 -0.209 0.000 0.981 9 S CB -0.684 62.334 63.200 -0.303 0.000 0.818 9 S HN 0.558 nan 8.310 nan 0.000 0.472 10 H N 0.584 119.580 119.070 -0.124 0.000 2.357 10 H HA 0.104 4.670 4.556 0.016 0.000 0.301 10 H C 2.167 177.421 175.328 -0.123 0.000 1.082 10 H CA 1.432 57.417 56.048 -0.105 0.000 1.342 10 H CB -0.374 29.331 29.762 -0.094 0.000 1.389 10 H HN 0.322 nan 8.280 nan 0.000 0.511 11 L N 0.726 121.934 121.223 -0.025 0.000 2.083 11 L HA -0.119 4.231 4.340 0.017 0.000 0.209 11 L C 2.394 179.122 176.870 -0.237 0.000 1.083 11 L CA 1.011 55.770 54.840 -0.134 0.000 0.752 11 L CB -0.552 41.408 42.059 -0.164 0.000 0.899 11 L HN -0.041 nan 8.230 nan 0.000 0.433 12 V N -0.433 119.352 119.914 -0.214 0.000 2.515 12 V HA -0.254 3.877 4.120 0.017 0.000 0.250 12 V C 2.511 178.527 176.094 -0.130 0.000 1.058 12 V CA 1.692 63.839 62.300 -0.254 0.000 1.064 12 V CB -0.487 31.298 31.823 -0.063 0.000 0.675 12 V HN 0.616 nan 8.190 nan 0.000 0.461 13 E N 0.706 120.860 120.200 -0.077 0.000 2.047 13 E HA -0.211 4.149 4.350 0.017 0.000 0.191 13 E C 2.221 178.834 176.600 0.021 0.000 0.987 13 E CA 1.418 57.813 56.400 -0.008 0.000 0.799 13 E CB -0.250 29.426 29.700 -0.041 0.000 0.752 13 E HN 0.527 nan 8.360 nan 0.000 0.449 14 A N 1.385 124.178 122.820 -0.044 0.000 1.877 14 A HA -0.157 4.173 4.320 0.017 0.000 0.216 14 A C 2.275 179.797 177.584 -0.103 0.000 1.186 14 A CA 1.401 53.403 52.037 -0.060 0.000 0.620 14 A CB -0.804 18.148 19.000 -0.080 0.000 0.822 14 A HN 0.350 nan 8.150 nan 0.000 0.443 15 L N -2.144 118.937 121.223 -0.236 0.000 2.079 15 L HA -0.224 4.126 4.340 0.017 0.000 0.210 15 L C 2.600 179.433 176.870 -0.062 0.000 1.081 15 L CA 1.857 56.491 54.840 -0.344 0.000 0.752 15 L CB -0.640 40.801 42.059 -1.031 0.000 0.896 15 L HN 0.609 nan 8.230 nan 0.000 0.433 16 Y N 0.437 120.709 120.300 -0.047 0.000 2.181 16 Y HA -0.277 4.283 4.550 0.016 0.000 0.288 16 Y C 2.342 178.268 175.900 0.043 0.000 1.146 16 Y CA 1.573 59.734 58.100 0.101 0.000 1.164 16 Y CB -0.133 38.386 38.460 0.098 0.000 0.982 16 Y HN 0.049 nan 8.280 nan 0.000 0.515 17 L N -0.573 120.651 121.223 0.002 0.000 1.994 17 L HA -0.141 4.209 4.340 0.017 0.000 0.208 17 L C 2.232 179.043 176.870 -0.100 0.000 1.071 17 L CA 1.826 56.627 54.840 -0.065 0.000 0.745 17 L CB -1.097 40.965 42.059 0.005 0.000 0.892 17 L HN 0.134 nan 8.230 nan 0.000 0.431 18 V N -1.130 118.742 119.914 -0.070 0.000 2.358 18 V HA -0.291 3.839 4.120 0.017 0.000 0.246 18 V C 2.407 178.468 176.094 -0.055 0.000 1.047 18 V CA 1.900 64.164 62.300 -0.060 0.000 1.035 18 V CB -0.487 31.300 31.823 -0.060 0.000 0.658 18 V HN 0.664 nan 8.190 nan 0.000 0.452 19 C N -0.611 118.664 119.300 -0.043 0.000 2.634 19 C HA 0.507 4.977 4.460 0.017 0.000 0.268 19 C C 1.902 176.857 174.990 -0.058 0.000 1.322 19 C CA -0.143 58.871 59.018 -0.006 0.000 1.737 19 C CB -1.047 26.750 27.740 0.094 0.000 1.976 19 C HN 0.808 nan 8.230 nan 0.000 0.547 20 G N 2.383 111.077 108.800 -0.176 0.000 2.591 20 G HA2 -0.386 3.585 3.960 0.017 0.000 0.298 20 G HA3 -0.386 3.585 3.960 0.017 0.000 0.298 20 G C 0.901 175.695 174.900 -0.177 0.000 1.195 20 G CA 0.867 45.819 45.100 -0.247 0.000 0.989 20 G HN 0.584 nan 8.290 nan 0.000 0.551 21 E N 1.199 121.344 120.200 -0.092 0.000 2.152 21 E HA -0.092 4.268 4.350 0.017 0.000 0.192 21 E C 2.354 178.949 176.600 -0.009 0.000 0.983 21 E CA 1.190 57.568 56.400 -0.037 0.000 0.818 21 E CB -0.268 29.419 29.700 -0.021 0.000 0.758 21 E HN 0.803 nan 8.360 nan 0.000 0.467 22 R N 1.569 122.069 120.500 -0.001 0.000 2.280 22 R HA 0.103 4.453 4.340 0.017 0.000 0.207 22 R C 0.983 177.304 176.300 0.035 0.000 1.043 22 R CA 0.648 56.761 56.100 0.022 0.000 1.006 22 R CB -0.525 29.796 30.300 0.034 0.000 0.885 22 R HN 0.186 nan 8.270 nan 0.000 0.467 23 G N 1.106 109.930 108.800 0.040 0.000 2.796 23 G HA2 -0.263 3.707 3.960 0.017 0.000 0.226 23 G HA3 -0.263 3.707 3.960 0.017 0.000 0.226 23 G C -0.373 174.596 174.900 0.115 0.000 1.381 23 G CA -0.027 45.092 45.100 0.032 0.000 0.867 23 G HN 0.487 nan 8.290 nan 0.000 0.552 24 F N -2.316 117.643 119.950 0.015 0.000 2.563 24 F HA 0.743 5.280 4.527 0.017 0.000 0.316 24 F C 0.815 176.617 175.800 0.003 0.000 1.076 24 F CA -0.973 56.987 58.000 -0.066 0.000 0.921 24 F CB 1.208 40.114 39.000 -0.157 0.000 1.209 24 F HN 0.638 nan 8.300 nan 0.000 0.462 25 F N -0.092 120.008 119.950 0.250 0.000 2.746 25 F HA 0.471 5.006 4.527 0.015 0.000 0.297 25 F C -0.856 175.132 175.800 0.312 0.000 1.113 25 F CA -0.728 57.379 58.000 0.178 0.000 1.367 25 F CB -0.398 38.681 39.000 0.132 0.000 1.111 25 F HN 0.495 nan 8.300 nan 0.000 0.590 26 Y N 0.315 120.589 120.300 -0.044 0.000 2.521 26 Y HA 0.475 5.033 4.550 0.012 0.000 0.328 26 Y C -1.383 174.519 175.900 0.003 0.000 1.151 26 Y CA -1.700 56.445 58.100 0.074 0.000 1.054 26 Y CB 1.591 40.164 38.460 0.188 0.000 1.338 26 Y HN -0.107 nan 8.280 nan 0.000 0.453 27 T N 8.240 122.351 114.554 -0.737 0.000 2.832 27 T HA 0.298 4.658 4.350 0.017 0.000 0.313 27 T C -2.692 171.442 174.700 -0.944 0.000 1.035 27 T CA -1.278 60.448 62.100 -0.623 0.000 0.950 27 T CB 0.592 69.284 68.868 -0.295 0.000 0.984 27 T HN 0.350 nan 8.240 nan 0.000 0.486 28 P HA 0.222 nan 4.420 nan 0.000 0.220 28 P C 0.186 177.398 177.300 -0.146 0.000 1.806 28 P CA -0.415 62.517 63.100 -0.281 0.000 0.976 28 P CB 0.006 31.680 31.700 -0.045 0.000 1.952 29 K N 0.000 120.299 120.400 -0.168 0.000 0.000 29 K HA 0.000 4.330 4.320 0.017 0.000 0.000 29 K CA 0.000 56.235 56.287 -0.087 0.000 0.000 29 K CB 0.000 32.457 32.500 -0.072 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000