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 2r35_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.814 175.800 0.023 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.012 39.000 0.019 0.000 1.145 2 V N 5.458 125.026 119.914 -0.577 0.000 2.444 2 V HA 0.423 4.590 4.120 0.079 0.000 0.294 2 V C -0.532 175.236 176.094 -0.543 0.000 1.022 2 V CA -0.824 61.241 62.300 -0.392 0.000 0.850 2 V CB 1.674 33.385 31.823 -0.187 0.000 0.992 2 V HN 0.679 nan 8.190 nan 0.000 0.426 3 N N 2.693 121.196 118.700 -0.329 0.000 2.472 3 N HA 0.201 4.988 4.740 0.079 0.000 0.277 3 N C 0.849 176.314 175.510 -0.074 0.000 1.081 3 N CA 0.008 52.925 53.050 -0.222 0.000 0.973 3 N CB 1.947 40.470 38.487 0.060 0.000 1.105 3 N HN 0.766 nan 8.380 nan 0.000 0.470 4 Q N 1.637 121.414 119.800 -0.039 0.000 2.096 4 Q HA -0.232 4.155 4.340 0.079 0.000 0.204 4 Q C 1.376 177.431 176.000 0.092 0.000 0.982 4 Q CA 1.774 57.591 55.803 0.024 0.000 0.850 4 Q CB -0.081 28.683 28.738 0.043 0.000 0.901 4 Q HN 0.753 nan 8.270 nan 0.000 0.422 5 H N -0.777 118.317 119.070 0.039 0.000 2.343 5 H HA 0.038 4.639 4.556 0.076 0.000 0.303 5 H C 1.704 177.066 175.328 0.057 0.000 1.068 5 H CA 1.538 57.618 56.048 0.054 0.000 1.359 5 H CB -0.169 29.626 29.762 0.055 0.000 1.402 5 H HN 0.247 nan 8.280 nan 0.000 0.515 6 L N -0.584 120.586 121.223 -0.089 0.000 2.027 6 L HA -0.171 4.216 4.340 0.079 0.000 0.206 6 L C 2.865 179.697 176.870 -0.064 0.000 1.074 6 L CA 1.176 55.931 54.840 -0.142 0.000 0.745 6 L CB -0.521 41.558 42.059 0.033 0.000 0.898 6 L HN 0.505 nan 8.230 nan 0.000 0.433 7 C N 0.357 119.664 119.300 0.011 0.000 2.413 7 C HA -0.137 4.371 4.460 0.079 0.000 0.277 7 C C 2.806 177.825 174.990 0.049 0.000 1.265 7 C CA 1.071 60.125 59.018 0.060 0.000 1.752 7 C CB -1.351 26.406 27.740 0.029 0.000 1.998 7 C HN 0.660 nan 8.230 nan 0.000 0.489 8 G N -0.084 108.727 108.800 0.019 0.000 2.509 8 G HA2 -0.098 3.909 3.960 0.079 0.000 0.218 8 G HA3 -0.098 3.909 3.960 0.079 0.000 0.218 8 G C 1.729 176.612 174.900 -0.028 0.000 1.124 8 G CA 1.071 46.210 45.100 0.065 0.000 0.776 8 G HN 0.674 nan 8.290 nan 0.000 0.547 9 S N 0.136 115.748 115.700 -0.146 0.000 2.428 9 S HA -0.055 4.463 4.470 0.079 0.000 0.230 9 S C 1.862 176.287 174.600 -0.291 0.000 1.014 9 S CA 0.674 58.725 58.200 -0.248 0.000 0.957 9 S CB -0.324 62.653 63.200 -0.372 0.000 0.784 9 S HN 0.535 nan 8.310 nan 0.000 0.499 10 H N 0.988 120.009 119.070 -0.081 0.000 2.497 10 H HA 0.286 4.888 4.556 0.077 0.000 0.282 10 H C 1.985 177.250 175.328 -0.105 0.000 1.003 10 H CA 0.549 56.549 56.048 -0.080 0.000 1.307 10 H CB -0.075 29.649 29.762 -0.062 0.000 1.437 10 H HN 0.339 nan 8.280 nan 0.000 0.544 11 L N 0.877 122.088 121.223 -0.021 0.000 2.056 11 L HA -0.117 4.270 4.340 0.079 0.000 0.207 11 L C 2.732 179.438 176.870 -0.272 0.000 1.078 11 L CA 1.078 55.840 54.840 -0.129 0.000 0.749 11 L CB -0.509 41.477 42.059 -0.122 0.000 0.901 11 L HN 0.127 nan 8.230 nan 0.000 0.433 12 V N -3.168 116.577 119.914 -0.282 0.000 2.667 12 V HA -0.146 4.021 4.120 0.079 0.000 0.252 12 V C 1.976 177.982 176.094 -0.147 0.000 1.065 12 V CA 1.337 63.487 62.300 -0.250 0.000 1.083 12 V CB -0.549 31.218 31.823 -0.093 0.000 0.692 12 V HN 0.421 nan 8.190 nan 0.000 0.468 13 E N 0.976 121.107 120.200 -0.115 0.000 2.112 13 E HA 0.042 4.440 4.350 0.079 0.000 0.190 13 E C 2.364 178.942 176.600 -0.036 0.000 0.979 13 E CA 1.135 57.491 56.400 -0.074 0.000 0.814 13 E CB -0.205 29.450 29.700 -0.074 0.000 0.762 13 E HN 0.716 nan 8.360 nan 0.000 0.460 14 A N 0.983 123.755 122.820 -0.080 0.000 1.930 14 A HA -0.070 4.297 4.320 0.079 0.000 0.215 14 A C 2.097 179.579 177.584 -0.170 0.000 1.176 14 A CA 0.638 52.627 52.037 -0.080 0.000 0.632 14 A CB -0.472 18.483 19.000 -0.075 0.000 0.819 14 A HN 0.124 nan 8.150 nan 0.000 0.445 15 L N -1.477 119.535 121.223 -0.350 0.000 2.265 15 L HA -0.192 4.195 4.340 0.079 0.000 0.215 15 L C 2.438 178.907 176.870 -0.669 0.000 1.117 15 L CA 1.413 55.870 54.840 -0.638 0.000 0.782 15 L CB -0.504 40.886 42.059 -1.115 0.000 0.914 15 L HN 0.690 nan 8.230 nan 0.000 0.441 16 Y N 0.171 120.175 120.300 -0.493 0.000 2.293 16 Y HA -0.163 4.434 4.550 0.078 0.000 0.291 16 Y C 2.049 177.880 175.900 -0.115 0.000 1.137 16 Y CA 1.376 59.362 58.100 -0.189 0.000 1.202 16 Y CB 0.092 38.521 38.460 -0.051 0.000 0.990 16 Y HN 0.042 nan 8.280 nan 0.000 0.537 17 L N -1.456 119.727 121.223 -0.067 0.000 2.298 17 L HA -0.032 4.355 4.340 0.079 0.000 0.209 17 L C 2.179 178.961 176.870 -0.147 0.000 1.084 17 L CA 0.243 55.015 54.840 -0.114 0.000 0.816 17 L CB -0.368 41.715 42.059 0.040 0.000 0.967 17 L HN 0.057 nan 8.230 nan 0.000 0.460 18 V N -0.674 119.152 119.914 -0.147 0.000 2.283 18 V HA -0.237 3.930 4.120 0.079 0.000 0.243 18 V C 2.497 178.516 176.094 -0.126 0.000 1.039 18 V CA 1.729 63.953 62.300 -0.126 0.000 1.016 18 V CB -0.222 31.526 31.823 -0.124 0.000 0.650 18 V HN 0.518 nan 8.190 nan 0.000 0.449 19 C N -0.344 118.861 119.300 -0.158 0.000 2.508 19 C HA 0.340 4.847 4.460 0.079 0.000 0.280 19 C C 2.375 177.304 174.990 -0.102 0.000 1.262 19 C CA 0.467 59.428 59.018 -0.095 0.000 1.706 19 C CB -1.200 26.516 27.740 -0.039 0.000 2.078 19 C HN 0.828 nan 8.230 nan 0.000 0.480 20 G N 0.422 109.122 108.800 -0.168 0.000 3.274 20 G HA2 -0.442 3.565 3.960 0.079 0.000 0.313 20 G HA3 -0.442 3.565 3.960 0.079 0.000 0.313 20 G C 0.965 175.779 174.900 -0.143 0.000 1.295 20 G CA 0.871 45.831 45.100 -0.232 0.000 1.004 20 G HN 0.495 nan 8.290 nan 0.000 0.614 21 E N 1.220 121.362 120.200 -0.098 0.000 2.158 21 E HA -0.064 4.334 4.350 0.079 0.000 0.191 21 E C 2.741 179.317 176.600 -0.040 0.000 0.982 21 E CA 1.248 57.609 56.400 -0.064 0.000 0.823 21 E CB -0.024 29.645 29.700 -0.051 0.000 0.766 21 E HN 0.683 nan 8.360 nan 0.000 0.468 22 R N -0.366 120.117 120.500 -0.029 0.000 2.062 22 R HA 0.179 4.566 4.340 0.079 0.000 0.229 22 R C 1.000 177.292 176.300 -0.012 0.000 1.128 22 R CA 0.923 57.015 56.100 -0.013 0.000 0.960 22 R CB -0.314 29.986 30.300 -0.000 0.000 0.855 22 R HN 0.121 nan 8.270 nan 0.000 0.432 23 G N 0.307 109.121 108.800 0.023 0.000 2.408 23 G HA2 0.182 4.189 3.960 0.079 0.000 0.682 23 G HA3 0.182 4.189 3.960 0.079 0.000 0.682 23 G C -1.079 173.908 174.900 0.145 0.000 1.303 23 G CA -0.534 44.581 45.100 0.024 0.000 0.966 23 G HN 0.571 nan 8.290 nan 0.000 0.560 24 F N -2.234 117.599 119.950 -0.195 0.000 2.688 24 F HA 0.801 5.375 4.527 0.078 0.000 0.308 24 F C -1.388 174.277 175.800 -0.225 0.000 1.117 24 F CA -2.238 55.680 58.000 -0.137 0.000 0.976 24 F CB 0.651 39.622 39.000 -0.049 0.000 1.291 24 F HN 0.561 nan 8.300 nan 0.000 0.439 25 F N 2.413 122.426 119.950 0.105 0.000 2.425 25 F HA 0.588 5.162 4.527 0.078 0.000 0.331 25 F C -0.868 175.110 175.800 0.296 0.000 1.085 25 F CA -0.789 57.249 58.000 0.064 0.000 1.028 25 F CB 1.527 40.566 39.000 0.064 0.000 1.177 25 F HN 0.588 nan 8.300 nan 0.000 0.487 26 Y N 1.164 121.629 120.300 0.275 0.000 2.391 26 Y HA 0.539 5.135 4.550 0.076 0.000 0.341 26 Y C -0.794 175.201 175.900 0.159 0.000 0.965 26 Y CA -1.528 56.713 58.100 0.236 0.000 1.067 26 Y CB 1.852 40.459 38.460 0.246 0.000 1.199 26 Y HN 0.563 nan 8.280 nan 0.000 0.450 27 T N 6.481 120.923 114.554 -0.187 0.000 3.031 27 T HA 0.553 4.950 4.350 0.079 0.000 0.305 27 T C -2.473 171.951 174.700 -0.461 0.000 0.985 27 T CA -1.163 60.764 62.100 -0.288 0.000 1.008 27 T CB 1.401 70.208 68.868 -0.102 0.000 1.005 27 T HN 0.371 nan 8.240 nan 0.000 0.444 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.901 63.100 -0.332 0.000 0.800 28 P CB 0.000 31.547 31.700 -0.255 0.000 0.726