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 1b2d_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 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 1 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 2 V N 1.224 120.747 119.914 -0.651 0.000 2.725 2 V HA 0.080 4.200 4.120 0.001 0.000 0.247 2 V C 0.866 176.809 176.094 -0.250 0.000 1.058 2 V CA 1.265 63.262 62.300 -0.506 0.000 1.080 2 V CB -0.367 31.089 31.823 -0.612 0.000 0.713 2 V HN 0.335 nan 8.190 nan 0.000 0.465 3 N N 3.365 121.946 118.700 -0.198 0.000 3.124 3 N HA 0.217 4.958 4.740 0.001 0.000 0.284 3 N C -0.098 175.343 175.510 -0.115 0.000 1.209 3 N CA 0.051 53.016 53.050 -0.142 0.000 1.149 3 N CB 0.344 38.760 38.487 -0.118 0.000 1.434 3 N HN 0.758 nan 8.380 nan 0.000 0.529 4 Q N -1.012 118.712 119.800 -0.126 0.000 2.841 4 Q HA 0.264 4.605 4.340 0.001 0.000 0.309 4 Q C -1.313 174.597 176.000 -0.150 0.000 0.868 4 Q CA -0.890 54.843 55.803 -0.117 0.000 0.760 4 Q CB 1.199 29.933 28.738 -0.008 0.000 1.454 4 Q HN 0.229 nan 8.270 nan 0.000 0.449 5 H N 0.759 119.838 119.070 0.014 0.000 2.878 5 H HA 0.359 4.915 4.556 0.001 0.000 0.290 5 H C -0.730 174.622 175.328 0.040 0.000 1.065 5 H CA 0.269 56.328 56.048 0.019 0.000 1.477 5 H CB 0.414 30.186 29.762 0.018 0.000 1.484 5 H HN 0.296 nan 8.280 nan 0.000 0.504 6 L N 4.655 125.950 121.223 0.120 0.000 2.316 6 L HA 0.323 4.663 4.340 0.001 0.000 0.280 6 L C -0.430 176.494 176.870 0.089 0.000 1.006 6 L CA -0.436 54.471 54.840 0.111 0.000 0.836 6 L CB 1.181 43.278 42.059 0.062 0.000 1.221 6 L HN 0.552 nan 8.230 nan 0.000 0.418 7 C N 1.898 121.233 119.300 0.059 0.000 2.707 7 C HA 0.883 5.344 4.460 0.001 0.000 0.313 7 C C 1.178 176.139 174.990 -0.047 0.000 1.209 7 C CA -0.059 58.967 59.018 0.013 0.000 1.635 7 C CB 1.040 28.768 27.740 -0.019 0.000 2.206 7 C HN 1.095 nan 8.230 nan 0.000 0.485 8 G N 2.551 111.352 108.800 0.000 0.000 2.611 8 G HA2 -0.340 3.621 3.960 0.001 0.000 0.301 8 G HA3 -0.340 3.621 3.960 0.001 0.000 0.301 8 G C 1.321 176.179 174.900 -0.070 0.000 1.233 8 G CA 1.336 46.421 45.100 -0.024 0.000 0.993 8 G HN 1.671 nan 8.290 nan 0.000 0.553 9 S N -0.618 115.067 115.700 -0.026 0.000 2.419 9 S HA -0.140 4.330 4.470 0.001 0.000 0.233 9 S C 1.752 176.420 174.600 0.114 0.000 1.016 9 S CA 2.099 60.314 58.200 0.025 0.000 0.974 9 S CB -0.705 62.543 63.200 0.079 0.000 0.786 9 S HN 0.803 nan 8.310 nan 0.000 0.492 10 H N 0.166 119.208 119.070 -0.047 0.000 2.389 10 H HA 0.049 4.605 4.556 0.001 0.000 0.299 10 H C 2.179 177.483 175.328 -0.040 0.000 1.081 10 H CA 1.183 57.217 56.048 -0.023 0.000 1.345 10 H CB -0.100 29.666 29.762 0.006 0.000 1.393 10 H HN 0.332 nan 8.280 nan 0.000 0.520 11 L N 0.753 122.009 121.223 0.054 0.000 2.072 11 L HA -0.086 4.254 4.340 0.001 0.000 0.205 11 L C 2.241 179.009 176.870 -0.170 0.000 1.079 11 L CA 1.024 55.840 54.840 -0.040 0.000 0.752 11 L CB -0.475 41.570 42.059 -0.023 0.000 0.906 11 L HN -0.014 nan 8.230 nan 0.000 0.436 12 V N 0.188 119.946 119.914 -0.260 0.000 2.407 12 V HA -0.306 3.814 4.120 0.001 0.000 0.248 12 V C 2.621 178.602 176.094 -0.188 0.000 1.055 12 V CA 2.014 64.122 62.300 -0.320 0.000 1.049 12 V CB -0.650 30.995 31.823 -0.297 0.000 0.662 12 V HN 0.649 nan 8.190 nan 0.000 0.455 13 E N 0.340 120.496 120.200 -0.075 0.000 2.072 13 E HA -0.212 4.138 4.350 0.001 0.000 0.191 13 E C 2.213 178.844 176.600 0.052 0.000 0.985 13 E CA 1.349 57.755 56.400 0.010 0.000 0.801 13 E CB -0.226 29.474 29.700 -0.001 0.000 0.750 13 E HN 0.554 nan 8.360 nan 0.000 0.452 14 A N 1.228 124.065 122.820 0.027 0.000 1.902 14 A HA -0.142 4.179 4.320 0.001 0.000 0.217 14 A C 2.238 179.796 177.584 -0.043 0.000 1.181 14 A CA 1.186 53.285 52.037 0.104 0.000 0.623 14 A CB -0.697 18.336 19.000 0.056 0.000 0.818 14 A HN 0.336 nan 8.150 nan 0.000 0.443 15 L N -2.045 119.006 121.223 -0.287 0.000 2.046 15 L HA -0.203 4.137 4.340 0.001 0.000 0.208 15 L C 2.595 179.151 176.870 -0.524 0.000 1.077 15 L CA 1.809 56.301 54.840 -0.580 0.000 0.747 15 L CB -0.605 40.744 42.059 -1.184 0.000 0.896 15 L HN 0.624 nan 8.230 nan 0.000 0.432 16 Y N 0.604 120.607 120.300 -0.495 0.000 2.128 16 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 16 Y C 2.264 178.177 175.900 0.022 0.000 1.154 16 Y CA 1.610 59.690 58.100 -0.034 0.000 1.149 16 Y CB -0.228 38.271 38.460 0.065 0.000 0.976 16 Y HN 0.005 nan 8.280 nan 0.000 0.505 17 L N -1.341 119.827 121.223 -0.092 0.000 2.072 17 L HA -0.172 4.169 4.340 0.001 0.000 0.205 17 L C 2.334 179.173 176.870 -0.051 0.000 1.079 17 L CA 0.977 55.738 54.840 -0.131 0.000 0.752 17 L CB -0.643 41.410 42.059 -0.011 0.000 0.906 17 L HN 0.116 nan 8.230 nan 0.000 0.436 18 V N -1.102 118.822 119.914 0.016 0.000 2.323 18 V HA -0.254 3.867 4.120 0.001 0.000 0.244 18 V C 2.435 178.513 176.094 -0.026 0.000 1.041 18 V CA 1.640 63.946 62.300 0.010 0.000 1.025 18 V CB -0.261 31.547 31.823 -0.026 0.000 0.656 18 V HN 0.540 nan 8.190 nan 0.000 0.451 19 C N -0.200 119.081 119.300 -0.031 0.000 2.446 19 C HA 0.338 4.798 4.460 0.001 0.000 0.279 19 C C 2.042 177.040 174.990 0.013 0.000 1.366 19 C CA 0.094 59.129 59.018 0.029 0.000 1.763 19 C CB -1.451 26.375 27.740 0.144 0.000 1.929 19 C HN 0.820 nan 8.230 nan 0.000 0.509 20 G N 1.213 109.970 108.800 -0.071 0.000 2.634 20 G HA2 -0.313 3.647 3.960 0.001 0.000 0.309 20 G HA3 -0.313 3.647 3.960 0.001 0.000 0.309 20 G C 0.669 175.547 174.900 -0.037 0.000 1.265 20 G CA 0.724 45.754 45.100 -0.116 0.000 0.998 20 G HN 0.385 nan 8.290 nan 0.000 0.551 21 E N 0.991 121.181 120.200 -0.017 0.000 2.472 21 E HA -0.026 4.324 4.350 0.001 0.000 0.200 21 E C 2.622 179.243 176.600 0.035 0.000 1.046 21 E CA 0.716 57.124 56.400 0.014 0.000 0.871 21 E CB -0.129 29.576 29.700 0.009 0.000 0.806 21 E HN 0.582 nan 8.360 nan 0.000 0.533 22 R N 0.052 120.580 120.500 0.047 0.000 2.119 22 R HA 0.054 4.395 4.340 0.001 0.000 0.222 22 R C 1.162 177.517 176.300 0.091 0.000 1.088 22 R CA 0.747 56.886 56.100 0.066 0.000 0.984 22 R CB -0.037 30.306 30.300 0.072 0.000 0.884 22 R HN 0.176 nan 8.270 nan 0.000 0.447 23 G N 0.381 109.256 108.800 0.125 0.000 2.760 23 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 23 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 23 G C -0.403 174.644 174.900 0.245 0.000 1.359 23 G CA -0.184 44.987 45.100 0.119 0.000 0.861 23 G HN 0.334 nan 8.290 nan 0.000 0.541 24 F N -2.882 117.139 119.950 0.117 0.000 2.877 24 F HA 0.821 5.348 4.527 0.001 0.000 0.319 24 F C -0.773 175.153 175.800 0.209 0.000 1.174 24 F CA -1.703 56.353 58.000 0.094 0.000 0.903 24 F CB 0.872 39.867 39.000 -0.008 0.000 1.357 24 F HN 1.251 nan 8.300 nan 0.000 0.472 25 F N 0.564 120.719 119.950 0.340 0.000 2.540 25 F HA 0.715 5.242 4.527 0.000 0.000 0.317 25 F C -1.909 174.149 175.800 0.431 0.000 1.104 25 F CA -1.574 56.568 58.000 0.236 0.000 0.913 25 F CB 1.415 40.484 39.000 0.116 0.000 1.170 25 F HN 0.688 nan 8.300 nan 0.000 0.450 26 Y N 2.403 122.923 120.300 0.366 0.000 2.345 26 Y HA 0.620 5.170 4.550 0.001 0.000 0.331 26 Y C -1.051 174.982 175.900 0.222 0.000 0.959 26 Y CA -1.098 57.159 58.100 0.261 0.000 1.204 26 Y CB 1.714 40.351 38.460 0.295 0.000 1.135 26 Y HN 0.786 nan 8.280 nan 0.000 0.477 27 T N 9.103 123.556 114.554 -0.168 0.000 3.064 27 T HA 0.236 4.587 4.350 0.001 0.000 0.367 27 T C -1.880 172.620 174.700 -0.333 0.000 1.202 27 T CA -0.998 60.987 62.100 -0.191 0.000 1.133 27 T CB 1.191 70.094 68.868 0.058 0.000 1.074 27 T HN 0.481 nan 8.240 nan 0.000 0.519 28 P HA -0.012 nan 4.420 nan 0.000 0.215 28 P C 0.307 177.525 177.300 -0.137 0.000 1.153 28 P CA 0.799 63.696 63.100 -0.338 0.000 0.853 28 P CB 0.237 31.766 31.700 -0.285 0.000 0.788 29 K N -0.061 120.275 120.400 -0.106 0.000 2.231 29 K HA 0.592 4.912 4.320 0.001 0.000 0.255 29 K C -0.388 176.193 176.600 -0.032 0.000 1.108 29 K CA -0.245 56.012 56.287 -0.050 0.000 0.997 29 K CB 0.046 32.524 32.500 -0.037 0.000 1.549 29 K HN 0.034 nan 8.250 nan 0.000 0.419 30 A N 0.000 122.809 122.820 -0.018 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.039 52.037 0.003 0.000 0.836 30 A CB 0.000 19.015 19.000 0.025 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486