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 2g4m_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.782 175.800 -0.030 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N -1.309 118.306 119.914 -0.499 0.000 3.650 2 V HA 0.360 4.480 4.120 0.001 0.000 0.271 2 V C 0.202 176.178 176.094 -0.196 0.000 1.281 2 V CA 0.823 62.893 62.300 -0.384 0.000 1.120 2 V CB -0.681 30.828 31.823 -0.523 0.000 0.856 2 V HN 0.325 nan 8.190 nan 0.000 0.443 3 N N 3.013 121.623 118.700 -0.151 0.000 3.331 3 N HA 0.394 5.135 4.740 0.001 0.000 0.303 3 N C -0.102 175.359 175.510 -0.081 0.000 1.326 3 N CA -0.234 52.749 53.050 -0.111 0.000 1.207 3 N CB 0.168 38.599 38.487 -0.094 0.000 1.477 3 N HN 0.896 nan 8.380 nan 0.000 0.541 4 Q N -1.385 118.363 119.800 -0.087 0.000 2.737 4 Q HA 0.281 4.622 4.340 0.001 0.000 0.307 4 Q C -1.304 174.642 176.000 -0.090 0.000 0.905 4 Q CA -0.946 54.821 55.803 -0.060 0.000 0.753 4 Q CB 1.097 29.856 28.738 0.035 0.000 1.463 4 Q HN 0.219 nan 8.270 nan 0.000 0.455 5 H N 0.763 119.845 119.070 0.020 0.000 2.899 5 H HA 0.324 4.880 4.556 0.001 0.000 0.303 5 H C -0.671 174.686 175.328 0.048 0.000 1.042 5 H CA 0.342 56.405 56.048 0.025 0.000 1.479 5 H CB 0.509 30.285 29.762 0.023 0.000 1.493 5 H HN 0.304 nan 8.280 nan 0.000 0.534 6 L N 4.527 125.833 121.223 0.137 0.000 2.342 6 L HA 0.299 4.640 4.340 0.001 0.000 0.276 6 L C -0.515 176.411 176.870 0.093 0.000 0.997 6 L CA -0.429 54.486 54.840 0.125 0.000 0.838 6 L CB 1.307 43.411 42.059 0.076 0.000 1.224 6 L HN 0.560 nan 8.230 nan 0.000 0.416 7 C N 2.079 121.409 119.300 0.051 0.000 2.561 7 C HA 0.865 5.326 4.460 0.001 0.000 0.319 7 C C 1.269 176.206 174.990 -0.088 0.000 1.198 7 C CA 0.121 59.128 59.018 -0.018 0.000 1.665 7 C CB 1.019 28.719 27.740 -0.066 0.000 2.258 7 C HN 1.098 nan 8.230 nan 0.000 0.493 8 G N 2.811 111.598 108.800 -0.022 0.000 2.651 8 G HA2 -0.355 3.606 3.960 0.001 0.000 0.315 8 G HA3 -0.355 3.606 3.960 0.001 0.000 0.315 8 G C 1.361 176.218 174.900 -0.071 0.000 1.258 8 G CA 1.307 46.384 45.100 -0.037 0.000 1.002 8 G HN 1.545 nan 8.290 nan 0.000 0.551 9 S N -0.497 115.186 115.700 -0.029 0.000 2.419 9 S HA -0.126 4.345 4.470 0.001 0.000 0.233 9 S C 1.744 176.404 174.600 0.100 0.000 1.016 9 S CA 2.031 60.243 58.200 0.020 0.000 0.974 9 S CB -0.735 62.509 63.200 0.073 0.000 0.786 9 S HN 0.812 nan 8.310 nan 0.000 0.492 10 H N 0.305 119.347 119.070 -0.048 0.000 2.387 10 H HA 0.015 4.571 4.556 0.001 0.000 0.299 10 H C 2.180 177.484 175.328 -0.041 0.000 1.090 10 H CA 1.187 57.221 56.048 -0.025 0.000 1.332 10 H CB -0.140 29.625 29.762 0.005 0.000 1.386 10 H HN 0.304 nan 8.280 nan 0.000 0.516 11 L N 0.764 122.020 121.223 0.056 0.000 2.044 11 L HA -0.105 4.236 4.340 0.001 0.000 0.205 11 L C 2.327 179.093 176.870 -0.173 0.000 1.075 11 L CA 1.076 55.894 54.840 -0.037 0.000 0.747 11 L CB -0.555 41.500 42.059 -0.007 0.000 0.903 11 L HN 0.008 nan 8.230 nan 0.000 0.435 12 V N -0.021 119.729 119.914 -0.274 0.000 2.332 12 V HA -0.321 3.799 4.120 0.001 0.000 0.248 12 V C 2.611 178.589 176.094 -0.193 0.000 1.055 12 V CA 2.017 64.117 62.300 -0.333 0.000 1.038 12 V CB -0.577 31.058 31.823 -0.314 0.000 0.651 12 V HN 0.623 nan 8.190 nan 0.000 0.450 13 E N 0.180 120.336 120.200 -0.074 0.000 2.051 13 E HA -0.233 4.117 4.350 0.001 0.000 0.192 13 E C 2.233 178.867 176.600 0.056 0.000 0.991 13 E CA 1.451 57.862 56.400 0.018 0.000 0.799 13 E CB -0.282 29.422 29.700 0.008 0.000 0.748 13 E HN 0.554 nan 8.360 nan 0.000 0.449 14 A N 1.102 123.937 122.820 0.026 0.000 1.883 14 A HA -0.183 4.137 4.320 0.001 0.000 0.217 14 A C 2.245 179.794 177.584 -0.059 0.000 1.186 14 A CA 1.440 53.529 52.037 0.086 0.000 0.624 14 A CB -0.815 18.213 19.000 0.048 0.000 0.822 14 A HN 0.344 nan 8.150 nan 0.000 0.444 15 L N -2.110 118.935 121.223 -0.297 0.000 2.012 15 L HA -0.232 4.108 4.340 0.001 0.000 0.210 15 L C 2.600 179.161 176.870 -0.515 0.000 1.073 15 L CA 1.978 56.460 54.840 -0.597 0.000 0.748 15 L CB -0.684 40.639 42.059 -1.226 0.000 0.891 15 L HN 0.611 nan 8.230 nan 0.000 0.431 16 Y N 0.583 120.583 120.300 -0.499 0.000 2.097 16 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 16 Y C 2.309 178.236 175.900 0.045 0.000 1.152 16 Y CA 1.665 59.771 58.100 0.009 0.000 1.136 16 Y CB -0.314 38.203 38.460 0.096 0.000 0.975 16 Y HN 0.000 nan 8.280 nan 0.000 0.498 17 L N -1.369 119.824 121.223 -0.049 0.000 2.056 17 L HA -0.195 4.145 4.340 0.001 0.000 0.207 17 L C 2.373 179.233 176.870 -0.018 0.000 1.078 17 L CA 1.110 55.901 54.840 -0.082 0.000 0.749 17 L CB -0.670 41.432 42.059 0.073 0.000 0.901 17 L HN 0.124 nan 8.230 nan 0.000 0.433 18 V N -1.167 118.765 119.914 0.029 0.000 2.379 18 V HA -0.261 3.860 4.120 0.001 0.000 0.245 18 V C 2.354 178.433 176.094 -0.025 0.000 1.044 18 V CA 1.626 63.930 62.300 0.007 0.000 1.036 18 V CB -0.130 31.659 31.823 -0.056 0.000 0.664 18 V HN 0.551 nan 8.190 nan 0.000 0.453 19 C N -0.455 118.828 119.300 -0.027 0.000 2.495 19 C HA 0.404 4.865 4.460 0.001 0.000 0.275 19 C C 2.010 177.013 174.990 0.021 0.000 1.392 19 C CA 0.006 59.044 59.018 0.034 0.000 1.766 19 C CB -1.245 26.584 27.740 0.149 0.000 1.933 19 C HN 0.801 nan 8.230 nan 0.000 0.519 20 G N 2.087 110.851 108.800 -0.060 0.000 2.634 20 G HA2 -0.396 3.565 3.960 0.001 0.000 0.309 20 G HA3 -0.396 3.565 3.960 0.001 0.000 0.309 20 G C 0.781 175.664 174.900 -0.029 0.000 1.265 20 G CA 0.867 45.905 45.100 -0.102 0.000 0.998 20 G HN 0.666 nan 8.290 nan 0.000 0.551 21 E N 0.787 120.982 120.200 -0.008 0.000 2.481 21 E HA 0.153 4.503 4.350 0.001 0.000 0.195 21 E C 2.263 178.886 176.600 0.038 0.000 1.047 21 E CA 0.611 57.022 56.400 0.018 0.000 0.867 21 E CB -0.080 29.627 29.700 0.011 0.000 0.858 21 E HN 0.612 nan 8.360 nan 0.000 0.513 22 R N 1.117 121.647 120.500 0.049 0.000 2.081 22 R HA 0.002 4.342 4.340 0.001 0.000 0.235 22 R C 1.246 177.603 176.300 0.094 0.000 1.131 22 R CA 0.917 57.059 56.100 0.071 0.000 0.960 22 R CB -0.625 29.724 30.300 0.082 0.000 0.856 22 R HN 0.320 nan 8.270 nan 0.000 0.436 23 G N 0.333 109.209 108.800 0.127 0.000 2.750 23 G HA2 -0.245 3.715 3.960 0.001 0.000 0.228 23 G HA3 -0.245 3.715 3.960 0.001 0.000 0.228 23 G C -0.295 174.762 174.900 0.261 0.000 1.367 23 G CA -0.036 45.143 45.100 0.131 0.000 0.871 23 G HN 0.408 nan 8.290 nan 0.000 0.560 24 F N -2.899 117.127 119.950 0.127 0.000 2.773 24 F HA 0.752 5.280 4.527 0.001 0.000 0.314 24 F C -0.720 175.212 175.800 0.221 0.000 1.160 24 F CA -1.645 56.420 58.000 0.108 0.000 0.920 24 F CB 0.816 39.822 39.000 0.010 0.000 1.323 24 F HN 1.221 nan 8.300 nan 0.000 0.457 25 F N 0.906 121.057 119.950 0.335 0.000 2.495 25 F HA 0.691 5.218 4.527 0.000 0.000 0.327 25 F C -1.727 174.330 175.800 0.429 0.000 1.103 25 F CA -1.749 56.401 58.000 0.250 0.000 0.949 25 F CB 1.383 40.453 39.000 0.118 0.000 1.142 25 F HN 0.712 nan 8.300 nan 0.000 0.457 26 Y N 3.308 123.822 120.300 0.357 0.000 2.464 26 Y HA 0.502 5.052 4.550 0.001 0.000 0.326 26 Y C -0.599 175.428 175.900 0.211 0.000 0.969 26 Y CA -0.665 57.584 58.100 0.249 0.000 1.270 26 Y CB 1.373 40.017 38.460 0.308 0.000 1.103 26 Y HN 0.862 nan 8.280 nan 0.000 0.491 27 T N 4.783 119.231 114.554 -0.175 0.000 3.250 27 T HA 0.281 4.631 4.350 0.001 0.000 0.391 27 T C -2.257 172.260 174.700 -0.304 0.000 1.502 27 T CA -1.812 60.195 62.100 -0.154 0.000 1.320 27 T CB 1.029 69.960 68.868 0.106 0.000 1.102 27 T HN 0.504 nan 8.240 nan 0.000 0.610 28 P HA 0.094 nan 4.420 nan 0.000 0.225 28 P C 1.121 178.334 177.300 -0.145 0.000 1.156 28 P CA 0.517 63.403 63.100 -0.357 0.000 0.787 28 P CB 0.383 31.862 31.700 -0.369 0.000 0.802 29 K N -0.302 120.032 120.400 -0.109 0.000 2.296 29 K HA 0.243 4.563 4.320 0.001 0.000 0.200 29 K C 1.138 177.719 176.600 -0.032 0.000 1.048 29 K CA 0.360 56.617 56.287 -0.051 0.000 0.966 29 K CB -0.182 32.297 32.500 -0.034 0.000 0.754 29 K HN 0.147 nan 8.250 nan 0.000 0.466 30 A N 0.000 122.801 122.820 -0.031 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 30 A CB 0.000 19.002 19.000 0.003 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486