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 3exx_1_D 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 0.000 175.785 175.800 -0.025 0.000 0.967 1 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 2 V N 0.098 120.125 119.914 0.189 0.000 3.480 2 V HA 0.302 4.412 4.120 -0.018 0.000 0.263 2 V C -0.024 176.096 176.094 0.044 0.000 1.442 2 V CA 0.425 62.770 62.300 0.075 0.000 1.053 2 V CB 0.214 32.058 31.823 0.034 0.000 0.846 2 V HN 0.618 nan 8.190 nan 0.000 0.440 3 N N 0.264 118.989 118.700 0.041 0.000 2.445 3 N HA 0.357 5.087 4.740 -0.018 0.000 0.264 3 N C -0.555 174.908 175.510 -0.080 0.000 1.227 3 N CA -0.476 52.560 53.050 -0.023 0.000 0.963 3 N CB 0.462 38.929 38.487 -0.032 0.000 1.188 3 N HN 0.217 nan 8.380 nan 0.000 0.491 4 Q N 0.280 120.027 119.800 -0.088 0.000 2.252 4 Q HA 0.324 4.653 4.340 -0.018 0.000 0.256 4 Q C -0.612 175.278 176.000 -0.183 0.000 1.020 4 Q CA -0.498 55.249 55.803 -0.093 0.000 0.913 4 Q CB 0.846 29.574 28.738 -0.017 0.000 1.286 4 Q HN 0.565 nan 8.270 nan 0.000 0.480 5 H N 0.393 119.446 119.070 -0.028 0.000 2.525 5 H HA 0.410 4.954 4.556 -0.021 0.000 0.339 5 H C -0.447 174.867 175.328 -0.023 0.000 1.109 5 H CA -0.079 55.955 56.048 -0.024 0.000 1.352 5 H CB 0.901 30.649 29.762 -0.022 0.000 1.461 5 H HN 0.237 nan 8.280 nan 0.000 0.533 6 L N 3.303 124.580 121.223 0.090 0.000 2.376 6 L HA 0.325 4.654 4.340 -0.018 0.000 0.275 6 L C -0.745 176.182 176.870 0.095 0.000 0.987 6 L CA -0.438 54.443 54.840 0.068 0.000 0.828 6 L CB 1.469 43.541 42.059 0.022 0.000 1.249 6 L HN 0.565 nan 8.230 nan 0.000 0.409 7 C N 2.077 121.452 119.300 0.124 0.000 2.712 7 C HA 0.881 5.330 4.460 -0.018 0.000 0.308 7 C C 1.064 176.106 174.990 0.087 0.000 1.201 7 C CA 0.021 59.108 59.018 0.114 0.000 1.554 7 C CB 1.034 28.841 27.740 0.112 0.000 2.117 7 C HN 1.108 nan 8.230 nan 0.000 0.480 8 G N 2.341 111.167 108.800 0.044 0.000 2.583 8 G HA2 -0.306 3.644 3.960 -0.018 0.000 0.292 8 G HA3 -0.306 3.644 3.960 -0.018 0.000 0.292 8 G C 1.271 176.061 174.900 -0.184 0.000 1.203 8 G CA 0.657 45.737 45.100 -0.034 0.000 0.987 8 G HN 0.865 nan 8.290 nan 0.000 0.554 9 S N -0.058 115.503 115.700 -0.231 0.000 2.374 9 S HA -0.163 4.296 4.470 -0.018 0.000 0.227 9 S C 1.861 176.271 174.600 -0.317 0.000 1.037 9 S CA 2.018 60.026 58.200 -0.320 0.000 1.024 9 S CB -0.459 62.497 63.200 -0.408 0.000 0.861 9 S HN 0.604 nan 8.310 nan 0.000 0.456 10 H N 0.031 119.050 119.070 -0.085 0.000 2.428 10 H HA 0.054 4.593 4.556 -0.029 0.000 0.296 10 H C 2.161 177.428 175.328 -0.102 0.000 1.062 10 H CA 1.020 57.025 56.048 -0.072 0.000 1.350 10 H CB -0.588 29.151 29.762 -0.039 0.000 1.403 10 H HN 0.262 nan 8.280 nan 0.000 0.533 11 L N 1.553 122.759 121.223 -0.028 0.000 2.027 11 L HA -0.123 4.206 4.340 -0.018 0.000 0.206 11 L C 2.577 179.305 176.870 -0.237 0.000 1.074 11 L CA 1.274 56.051 54.840 -0.103 0.000 0.745 11 L CB -0.803 41.212 42.059 -0.073 0.000 0.898 11 L HN 0.148 nan 8.230 nan 0.000 0.433 12 V N -3.289 116.419 119.914 -0.345 0.000 2.515 12 V HA -0.130 3.980 4.120 -0.018 0.000 0.250 12 V C 2.296 178.261 176.094 -0.216 0.000 1.058 12 V CA 1.526 63.610 62.300 -0.360 0.000 1.064 12 V CB -0.946 30.675 31.823 -0.336 0.000 0.675 12 V HN 0.450 nan 8.190 nan 0.000 0.461 13 E N 1.321 121.448 120.200 -0.123 0.000 2.110 13 E HA -0.133 4.206 4.350 -0.018 0.000 0.193 13 E C 2.425 179.015 176.600 -0.017 0.000 0.988 13 E CA 1.638 58.023 56.400 -0.024 0.000 0.804 13 E CB -0.444 29.254 29.700 -0.004 0.000 0.745 13 E HN 0.731 nan 8.360 nan 0.000 0.458 14 A N 1.282 124.054 122.820 -0.081 0.000 1.902 14 A HA -0.134 4.176 4.320 -0.018 0.000 0.217 14 A C 2.363 179.829 177.584 -0.196 0.000 1.181 14 A CA 0.964 52.942 52.037 -0.099 0.000 0.623 14 A CB -0.681 18.268 19.000 -0.085 0.000 0.818 14 A HN 0.154 nan 8.150 nan 0.000 0.443 15 L N -2.052 118.948 121.223 -0.372 0.000 2.046 15 L HA -0.215 4.115 4.340 -0.018 0.000 0.208 15 L C 2.601 179.105 176.870 -0.611 0.000 1.077 15 L CA 1.893 56.335 54.840 -0.663 0.000 0.747 15 L CB -0.669 40.600 42.059 -1.318 0.000 0.896 15 L HN 0.618 nan 8.230 nan 0.000 0.432 16 Y N 0.521 120.514 120.300 -0.511 0.000 2.165 16 Y HA -0.307 4.241 4.550 -0.003 0.000 0.286 16 Y C 2.367 178.245 175.900 -0.037 0.000 1.155 16 Y CA 1.716 59.783 58.100 -0.056 0.000 1.164 16 Y CB -0.204 38.306 38.460 0.083 0.000 0.978 16 Y HN 0.047 nan 8.280 nan 0.000 0.513 17 L N -0.002 121.151 121.223 -0.117 0.000 2.046 17 L HA -0.128 4.202 4.340 -0.018 0.000 0.208 17 L C 2.501 179.262 176.870 -0.181 0.000 1.077 17 L CA 2.083 56.834 54.840 -0.149 0.000 0.747 17 L CB -0.873 41.165 42.059 -0.035 0.000 0.896 17 L HN 0.322 nan 8.230 nan 0.000 0.432 18 V N -4.374 115.444 119.914 -0.159 0.000 2.649 18 V HA -0.118 3.991 4.120 -0.018 0.000 0.248 18 V C 2.026 178.053 176.094 -0.112 0.000 1.054 18 V CA 1.389 63.615 62.300 -0.122 0.000 1.073 18 V CB -0.794 30.964 31.823 -0.109 0.000 0.699 18 V HN 0.526 nan 8.190 nan 0.000 0.463 19 C N 0.487 119.715 119.300 -0.120 0.000 2.525 19 C HA 0.586 5.036 4.460 -0.018 0.000 0.291 19 C C 2.319 177.279 174.990 -0.050 0.000 1.351 19 C CA 0.257 59.256 59.018 -0.032 0.000 1.771 19 C CB -0.703 27.096 27.740 0.099 0.000 2.177 19 C HN 0.937 nan 8.230 nan 0.000 0.510 20 G N 2.582 111.276 108.800 -0.177 0.000 2.684 20 G HA2 -0.415 3.535 3.960 -0.018 0.000 0.332 20 G HA3 -0.415 3.535 3.960 -0.018 0.000 0.332 20 G C 1.060 175.926 174.900 -0.055 0.000 1.306 20 G CA 1.119 46.058 45.100 -0.270 0.000 1.002 20 G HN 0.567 nan 8.290 nan 0.000 0.545 21 E N 1.788 121.966 120.200 -0.038 0.000 2.401 21 E HA -0.099 4.240 4.350 -0.018 0.000 0.199 21 E C 2.271 178.886 176.600 0.024 0.000 1.023 21 E CA 1.398 57.804 56.400 0.010 0.000 0.859 21 E CB -0.383 29.322 29.700 0.008 0.000 0.780 21 E HN 0.744 nan 8.360 nan 0.000 0.523 22 R N 0.643 121.159 120.500 0.028 0.000 2.189 22 R HA 0.081 4.411 4.340 -0.018 0.000 0.223 22 R C 1.150 177.493 176.300 0.072 0.000 1.092 22 R CA 0.679 56.807 56.100 0.048 0.000 0.989 22 R CB -0.390 29.941 30.300 0.051 0.000 0.876 22 R HN 0.349 nan 8.270 nan 0.000 0.457 23 G N 0.634 109.487 108.800 0.089 0.000 2.829 23 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.628 23 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.628 23 G C -0.401 174.614 174.900 0.193 0.000 1.412 23 G CA -0.220 44.921 45.100 0.068 0.000 0.864 23 G HN 0.340 nan 8.290 nan 0.000 0.544 24 F N -2.440 117.565 119.950 0.090 0.000 2.773 24 F HA 0.811 5.324 4.527 -0.023 0.000 0.314 24 F C -0.665 175.234 175.800 0.165 0.000 1.160 24 F CA -1.753 56.280 58.000 0.055 0.000 0.920 24 F CB 0.915 39.884 39.000 -0.052 0.000 1.323 24 F HN 1.177 nan 8.300 nan 0.000 0.457 25 F N 0.529 120.693 119.950 0.356 0.000 2.532 25 F HA 0.688 5.207 4.527 -0.014 0.000 0.321 25 F C -1.771 174.303 175.800 0.456 0.000 1.089 25 F CA -1.654 56.506 58.000 0.266 0.000 0.926 25 F CB 1.570 40.644 39.000 0.124 0.000 1.168 25 F HN 0.727 nan 8.300 nan 0.000 0.459 26 Y N 2.713 123.225 120.300 0.353 0.000 2.388 26 Y HA 0.515 5.066 4.550 0.002 0.000 0.328 26 Y C -0.622 175.413 175.900 0.225 0.000 0.963 26 Y CA -0.622 57.619 58.100 0.235 0.000 1.240 26 Y CB 1.451 40.066 38.460 0.259 0.000 1.118 26 Y HN 0.853 nan 8.280 nan 0.000 0.484 27 T N 4.822 119.264 114.554 -0.187 0.000 3.317 27 T HA 0.255 4.595 4.350 -0.018 0.000 0.361 27 T C -2.381 172.151 174.700 -0.280 0.000 1.499 27 T CA -1.880 60.125 62.100 -0.159 0.000 1.529 27 T CB 1.037 69.968 68.868 0.104 0.000 0.997 27 T HN 0.464 nan 8.240 nan 0.000 0.624 28 P HA -0.042 nan 4.420 nan 0.000 0.222 28 P C 1.195 178.413 177.300 -0.137 0.000 1.147 28 P CA 0.760 63.653 63.100 -0.344 0.000 0.790 28 P CB 0.271 31.749 31.700 -0.371 0.000 0.780 29 K N -0.436 119.898 120.400 -0.109 0.000 2.365 29 K HA 0.074 4.383 4.320 -0.018 0.000 0.199 29 K C 1.219 177.801 176.600 -0.031 0.000 1.045 29 K CA 0.511 56.767 56.287 -0.051 0.000 0.962 29 K CB -1.142 31.333 32.500 -0.041 0.000 0.759 29 K HN 0.204 nan 8.250 nan 0.000 0.469 30 T N 0.000 114.537 114.554 -0.027 0.000 3.816 30 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 30 T CA 0.000 62.100 62.100 0.000 0.000 1.349 30 T CB 0.000 68.886 68.868 0.030 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658