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 1ho0_21_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLSGSH LVEALYLVSG 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 4.524 4.527 -0.005 0.000 0.279 1 F C 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 V N 3.795 123.355 119.914 -0.591 0.000 2.353 2 V HA 0.228 4.276 4.120 -0.121 0.000 0.264 2 V C -0.905 175.041 176.094 -0.246 0.000 1.049 2 V CA 0.000 62.105 62.300 -0.326 0.000 0.896 2 V CB -0.332 31.295 31.823 -0.328 0.000 1.025 2 V HN 0.075 7.359 8.190 -1.511 0.000 0.475 3 N N 6.097 124.725 118.700 -0.121 0.000 2.559 3 N HA -0.009 4.678 4.740 -0.088 0.000 0.247 3 N C -0.654 174.838 175.510 -0.030 0.000 1.063 3 N CA -0.373 52.632 53.050 -0.075 0.000 0.876 3 N CB 1.090 39.545 38.487 -0.053 0.000 1.608 3 N HN 0.599 8.927 8.380 -0.087 0.000 0.467 4 Q N 0.072 119.852 119.800 -0.033 0.000 3.177 4 Q HA -0.337 3.939 4.340 -0.106 0.000 0.038 4 Q C -1.669 174.358 176.000 0.044 0.000 1.678 4 Q CA 0.308 56.089 55.803 -0.036 0.000 0.268 4 Q CB 0.155 28.897 28.738 0.006 0.000 0.584 4 Q HN 0.080 8.321 8.270 -0.048 0.000 0.322 5 H N -2.500 116.552 119.070 -0.030 0.000 3.946 5 H HA -0.282 4.248 4.556 -0.044 0.000 0.278 5 H C -1.075 174.236 175.328 -0.029 0.000 0.686 5 H CA 0.450 56.478 56.048 -0.033 0.000 0.799 5 H CB -0.084 29.662 29.762 -0.027 0.000 1.299 5 H HN 0.206 8.306 8.280 -0.300 0.000 0.310 6 L N 4.864 126.124 121.223 0.062 0.000 2.257 6 L HA 0.164 4.523 4.340 0.030 0.000 0.290 6 L C 0.455 177.351 176.870 0.045 0.000 1.044 6 L CA -0.362 54.498 54.840 0.032 0.000 0.810 6 L CB 0.534 42.594 42.059 0.002 0.000 1.193 6 L HN 0.094 8.345 8.230 0.035 0.000 0.425 7 S N 3.852 119.578 115.700 0.043 0.000 2.437 7 S HA 0.238 4.740 4.470 0.054 0.000 0.305 7 S C 0.113 174.729 174.600 0.027 0.000 1.109 7 S CA -0.222 58.003 58.200 0.042 0.000 1.099 7 S CB 1.054 64.277 63.200 0.038 0.000 1.004 7 S HN 0.275 8.608 8.310 0.038 0.000 0.475 8 G N 4.357 113.172 108.800 0.025 0.000 2.838 8 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.118 8 G HA3 -0.052 3.911 3.960 0.006 0.000 0.118 8 G C 0.069 174.965 174.900 -0.006 0.000 1.028 8 G CA 1.026 46.128 45.100 0.004 0.000 1.360 8 G HN 0.043 8.358 8.290 0.042 0.000 0.575 9 S N 1.114 116.818 115.700 0.006 0.000 2.362 9 S HA -0.132 4.314 4.470 -0.040 0.000 0.221 9 S C 1.187 175.783 174.600 -0.007 0.000 1.032 9 S CA 0.938 59.132 58.200 -0.011 0.000 0.973 9 S CB 0.497 63.691 63.200 -0.009 0.000 0.849 9 S HN -0.031 8.289 8.310 0.017 0.000 0.465 10 H N 3.971 123.010 119.070 -0.052 0.000 2.321 10 H HA -0.289 4.224 4.556 -0.073 0.000 0.295 10 H C 1.709 176.996 175.328 -0.068 0.000 1.102 10 H CA 3.180 59.195 56.048 -0.055 0.000 1.266 10 H CB 0.107 29.856 29.762 -0.021 0.000 1.363 10 H HN 0.090 8.459 8.280 0.150 0.000 0.492 11 L N -1.667 119.566 121.223 0.017 0.000 1.937 11 L HA -0.224 4.104 4.340 -0.019 0.000 0.213 11 L C 1.740 178.559 176.870 -0.086 0.000 1.077 11 L CA 2.783 57.611 54.840 -0.021 0.000 0.758 11 L CB -0.072 42.003 42.059 0.026 0.000 0.888 11 L HN -0.325 7.956 8.230 0.085 0.000 0.433 12 V N -3.069 116.795 119.914 -0.084 0.000 2.527 12 V HA -0.543 3.563 4.120 -0.023 0.000 0.255 12 V C 2.556 178.575 176.094 -0.125 0.000 1.081 12 V CA 2.888 65.149 62.300 -0.064 0.000 1.092 12 V CB -1.004 30.793 31.823 -0.045 0.000 0.673 12 V HN -0.270 7.877 8.190 -0.072 0.000 0.470 13 E N -0.937 119.098 120.200 -0.275 0.000 2.014 13 E HA -0.205 3.801 4.350 -0.574 0.000 0.190 13 E C 2.050 178.115 176.600 -0.893 0.000 0.980 13 E CA 2.473 58.510 56.400 -0.605 0.000 0.807 13 E CB -0.289 29.075 29.700 -0.559 0.000 0.770 13 E HN -0.516 7.669 8.360 -0.228 0.038 0.451 14 A N -1.109 121.388 122.820 -0.538 0.000 1.985 14 A HA -0.267 3.950 4.320 -0.171 0.000 0.223 14 A C 2.561 180.196 177.584 0.085 0.000 1.189 14 A CA 2.957 54.853 52.037 -0.235 0.000 0.658 14 A CB -0.812 18.089 19.000 -0.165 0.000 0.820 14 A HN -0.449 7.421 8.150 -0.466 0.000 0.464 15 L N -5.894 115.378 121.223 0.082 0.000 2.179 15 L HA -0.079 4.358 4.340 0.163 0.000 0.208 15 L C 1.552 178.598 176.870 0.294 0.000 1.096 15 L CA 2.061 57.004 54.840 0.173 0.000 0.779 15 L CB -2.024 40.097 42.059 0.104 0.000 0.922 15 L HN -0.705 7.470 8.230 -0.032 0.035 0.443 16 Y N -1.249 119.091 120.300 0.067 0.000 2.264 16 Y HA -0.413 4.206 4.550 0.114 0.000 0.282 16 Y C 0.782 176.709 175.900 0.045 0.000 1.204 16 Y CA 0.815 58.958 58.100 0.072 0.000 1.228 16 Y CB -2.272 36.216 38.460 0.047 0.000 0.971 16 Y HN -0.474 8.011 8.280 0.342 0.000 0.538 17 L N -3.024 118.186 121.223 -0.022 0.000 2.049 17 L HA -0.204 3.948 4.340 -0.314 0.000 0.203 17 L C 1.805 178.652 176.870 -0.037 0.000 1.074 17 L CA 2.485 57.210 54.840 -0.192 0.000 0.749 17 L CB 0.109 42.023 42.059 -0.242 0.000 0.907 17 L HN -0.480 7.919 8.230 0.382 0.060 0.439 18 V N -2.362 117.573 119.914 0.034 0.000 2.300 18 V HA -0.312 3.817 4.120 0.014 0.000 0.241 18 V C 1.447 177.569 176.094 0.046 0.000 1.034 18 V CA 2.101 64.421 62.300 0.034 0.000 1.021 18 V CB 0.344 32.191 31.823 0.040 0.000 0.662 18 V HN -0.504 7.734 8.190 0.081 0.000 0.458 19 S N -1.922 113.823 115.700 0.074 0.000 2.387 19 S HA -0.237 4.274 4.470 0.069 0.000 0.230 19 S C 0.456 175.109 174.600 0.090 0.000 1.035 19 S CA 1.656 59.907 58.200 0.085 0.000 1.014 19 S CB 0.463 63.728 63.200 0.108 0.000 0.836 19 S HN -0.449 7.916 8.310 0.092 0.000 0.466 20 G N 1.175 110.025 108.800 0.083 0.000 3.436 20 G HA2 -0.247 3.736 3.960 0.038 0.000 0.685 20 G HA3 -0.247 3.754 3.960 0.068 0.000 0.685 20 G C 0.668 175.631 174.900 0.104 0.000 1.039 20 G CA -0.388 44.754 45.100 0.070 0.000 0.879 20 G HN -0.865 7.473 8.290 0.080 0.000 0.478 21 E N 3.097 123.346 120.200 0.082 0.000 2.197 21 E HA -0.562 3.871 4.350 0.137 0.000 0.205 21 E C 1.742 178.393 176.600 0.084 0.000 1.029 21 E CA 2.117 58.570 56.400 0.088 0.000 0.828 21 E CB 0.031 29.754 29.700 0.038 0.000 0.737 21 E HN 0.545 8.932 8.360 0.045 0.000 0.464 22 R N -2.109 118.434 120.500 0.072 0.000 2.090 22 R HA -0.082 4.280 4.340 0.038 0.000 0.228 22 R C 1.068 177.431 176.300 0.105 0.000 1.110 22 R CA 0.451 56.591 56.100 0.066 0.000 0.973 22 R CB 0.394 30.727 30.300 0.054 0.000 0.869 22 R HN -0.232 8.046 8.270 0.064 0.030 0.440 23 G N -0.792 108.102 108.800 0.157 0.000 2.807 23 G HA2 0.059 4.189 3.960 0.284 0.000 0.316 23 G HA3 0.059 4.177 3.960 0.264 0.000 0.316 23 G C -1.662 173.392 174.900 0.257 0.000 0.900 23 G CA -0.536 44.710 45.100 0.244 0.000 1.499 23 G HN -0.498 7.876 8.290 0.141 0.000 0.484 24 F N 7.380 127.287 119.950 -0.072 0.000 2.375 24 F HA 0.238 4.795 4.527 0.050 0.000 0.361 24 F C -1.565 174.042 175.800 -0.321 0.000 1.117 24 F CA -0.398 57.548 58.000 -0.090 0.000 1.037 24 F CB 1.364 40.301 39.000 -0.105 0.000 1.192 24 F HN -0.606 7.702 8.300 0.013 0.000 0.452 25 F N 7.280 127.111 119.950 -0.198 0.000 2.617 25 F HA 0.246 4.768 4.527 -0.008 0.000 0.325 25 F C -1.873 173.825 175.800 -0.170 0.000 1.179 25 F CA -0.132 57.806 58.000 -0.103 0.000 0.965 25 F CB 1.902 40.878 39.000 -0.040 0.000 1.232 25 F HN 0.150 8.341 8.300 -0.180 0.000 0.461 26 Y N 4.938 125.164 120.300 -0.122 0.000 2.329 26 Y HA 0.261 4.737 4.550 -0.123 0.000 0.328 26 Y C -0.988 174.901 175.900 -0.019 0.000 0.992 26 Y CA 0.170 58.193 58.100 -0.129 0.000 1.151 26 Y CB 1.167 39.490 38.460 -0.229 0.000 1.150 26 Y HN 0.208 8.552 8.280 0.108 0.000 0.450 27 T N 8.868 123.265 114.554 -0.260 0.000 2.906 27 T HA 0.351 4.681 4.350 -0.032 0.000 0.302 27 T C -2.287 172.243 174.700 -0.283 0.000 1.002 27 T CA -1.883 60.130 62.100 -0.147 0.000 0.988 27 T CB 0.234 69.066 68.868 -0.060 0.000 0.972 27 T HN -0.012 7.960 8.240 -0.447 0.000 0.447 28 P HA 0.324 4.558 4.420 -0.310 0.000 0.271 28 P C -0.363 176.870 177.300 -0.113 0.000 1.216 28 P CA -0.455 62.542 63.100 -0.173 0.000 0.776 28 P CB 1.473 33.154 31.700 -0.031 0.000 0.881 29 K N 1.385 121.719 120.400 -0.110 0.000 2.020 29 K HA 0.036 4.314 4.320 -0.070 0.000 0.206 29 K C 0.044 176.618 176.600 -0.043 0.000 1.038 29 K CA 1.236 57.478 56.287 -0.074 0.000 0.947 29 K CB 0.160 32.613 32.500 -0.078 0.000 0.744 29 K HN 0.473 8.642 8.250 -0.135 0.000 0.442 30 A N 0.000 122.800 122.820 -0.033 0.000 2.254 30 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 30 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 30 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 30 A HN 0.000 8.127 8.150 -0.039 0.000 0.486