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 1g7a_1_H DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 2 V C 0.000 176.092 176.094 -0.003 0.000 1.182 2 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 2 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 3 N N 1.503 120.202 118.700 -0.001 0.000 2.581 3 N HA 0.105 4.842 4.740 -0.005 0.000 0.279 3 N C 0.100 175.598 175.510 -0.020 0.000 1.124 3 N CA 0.267 53.320 53.050 0.005 0.000 0.833 3 N CB 1.179 39.694 38.487 0.046 0.000 1.338 3 N HN 0.134 8.513 8.380 -0.001 0.000 0.533 4 Q N 5.512 125.246 119.800 -0.111 0.000 2.135 4 Q HA -0.344 3.963 4.340 -0.055 0.000 0.204 4 Q C 1.601 177.533 176.000 -0.113 0.000 0.981 4 Q CA 2.925 58.642 55.803 -0.144 0.000 0.856 4 Q CB -0.720 27.872 28.738 -0.245 0.000 0.902 4 Q HN 0.863 9.049 8.270 -0.140 0.000 0.425 5 H N -1.259 117.849 119.070 0.063 0.000 2.353 5 H HA -0.273 4.327 4.556 0.073 0.000 0.300 5 H C 2.543 177.911 175.328 0.067 0.000 1.090 5 H CA 3.348 59.433 56.048 0.063 0.000 1.327 5 H CB -0.221 29.569 29.762 0.047 0.000 1.383 5 H HN 0.284 8.344 8.280 -0.338 0.018 0.508 6 L N -1.155 120.175 121.223 0.179 0.000 2.095 6 L HA -0.129 4.306 4.340 0.159 0.000 0.204 6 L C 1.863 178.858 176.870 0.209 0.000 1.080 6 L CA 2.044 56.988 54.840 0.173 0.000 0.759 6 L CB -0.289 41.864 42.059 0.156 0.000 0.914 6 L HN -0.715 7.612 8.230 0.163 0.000 0.439 7 C N 1.133 120.515 119.300 0.137 0.000 2.398 7 C HA -0.442 4.099 4.460 0.136 0.000 0.276 7 C C 2.244 177.313 174.990 0.131 0.000 1.222 7 C CA 3.921 63.013 59.018 0.123 0.000 1.746 7 C CB -1.649 26.126 27.740 0.058 0.000 2.039 7 C HN 0.430 8.717 8.230 0.094 0.000 0.470 8 G N -1.175 107.690 108.800 0.108 0.000 2.469 8 G HA2 -0.472 3.553 3.960 0.108 0.000 0.219 8 G HA3 -0.472 3.566 3.960 0.129 0.000 0.219 8 G C 0.744 175.623 174.900 -0.034 0.000 1.150 8 G CA 2.694 47.843 45.100 0.082 0.000 0.763 8 G HN 0.233 8.585 8.290 0.103 0.000 0.561 9 S N 1.005 116.698 115.700 -0.012 0.000 2.359 9 S HA -0.422 3.964 4.470 -0.140 0.000 0.224 9 S C 1.597 176.098 174.600 -0.165 0.000 1.035 9 S CA 2.853 60.984 58.200 -0.115 0.000 1.018 9 S CB -0.111 63.011 63.200 -0.131 0.000 0.876 9 S HN -0.566 7.773 8.310 0.049 0.000 0.448 10 H N 1.047 120.098 119.070 -0.032 0.000 2.423 10 H HA -0.145 4.396 4.556 -0.025 0.000 0.297 10 H C 2.398 177.699 175.328 -0.045 0.000 1.075 10 H CA 3.396 59.427 56.048 -0.028 0.000 1.342 10 H CB 0.346 30.100 29.762 -0.013 0.000 1.395 10 H HN -0.683 7.678 8.280 0.135 0.000 0.530 11 L N 0.497 121.754 121.223 0.057 0.000 2.017 11 L HA -0.259 4.088 4.340 0.010 0.000 0.208 11 L C 1.242 178.048 176.870 -0.107 0.000 1.073 11 L CA 2.944 57.781 54.840 -0.004 0.000 0.745 11 L CB -0.616 41.465 42.059 0.037 0.000 0.894 11 L HN 0.279 8.362 8.230 0.075 0.192 0.432 12 V N -3.668 116.139 119.914 -0.180 0.000 2.548 12 V HA -0.431 3.529 4.120 -0.267 0.000 0.249 12 V C 1.520 177.567 176.094 -0.079 0.000 1.055 12 V CA 4.388 66.572 62.300 -0.193 0.000 1.065 12 V CB -0.608 31.074 31.823 -0.235 0.000 0.681 12 V HN 0.092 8.166 8.190 -0.193 0.000 0.462 13 E N 0.789 120.956 120.200 -0.055 0.000 2.072 13 E HA -0.403 3.985 4.350 0.064 0.000 0.191 13 E C 1.759 178.385 176.600 0.045 0.000 0.985 13 E CA 3.267 59.676 56.400 0.015 0.000 0.801 13 E CB -0.078 29.605 29.700 -0.029 0.000 0.750 13 E HN -0.379 7.930 8.360 -0.085 0.000 0.452 14 A N -0.246 122.563 122.820 -0.018 0.000 1.898 14 A HA -0.215 4.102 4.320 -0.004 0.000 0.216 14 A C 2.228 179.734 177.584 -0.130 0.000 1.181 14 A CA 3.047 55.061 52.037 -0.039 0.000 0.620 14 A CB -0.737 18.246 19.000 -0.030 0.000 0.819 14 A HN -0.181 7.955 8.150 -0.023 0.000 0.442 15 L N -1.685 119.371 121.223 -0.278 0.000 2.046 15 L HA -0.399 3.697 4.340 -0.406 0.000 0.208 15 L C 2.031 178.614 176.870 -0.478 0.000 1.077 15 L CA 3.193 57.684 54.840 -0.583 0.000 0.747 15 L CB -0.437 40.868 42.059 -1.257 0.000 0.896 15 L HN -0.074 7.919 8.230 -0.268 0.075 0.432 16 Y N 0.248 120.376 120.300 -0.286 0.000 2.145 16 Y HA -0.430 4.291 4.550 0.285 0.000 0.286 16 Y C 1.680 177.590 175.900 0.016 0.000 1.145 16 Y CA 3.579 61.713 58.100 0.057 0.000 1.148 16 Y CB -0.182 38.350 38.460 0.121 0.000 0.981 16 Y HN -0.146 8.002 8.280 -0.097 0.073 0.507 17 L N -1.733 119.395 121.223 -0.159 0.000 2.046 17 L HA -0.354 3.797 4.340 -0.315 0.000 0.208 17 L C 1.623 178.376 176.870 -0.194 0.000 1.077 17 L CA 3.027 57.750 54.840 -0.195 0.000 0.747 17 L CB 0.001 42.045 42.059 -0.025 0.000 0.896 17 L HN -0.447 7.731 8.230 0.035 0.073 0.432 18 V N -2.392 117.431 119.914 -0.151 0.000 2.323 18 V HA -0.473 3.593 4.120 -0.091 0.000 0.244 18 V C 1.896 177.926 176.094 -0.107 0.000 1.041 18 V CA 4.296 66.528 62.300 -0.113 0.000 1.025 18 V CB 0.369 32.134 31.823 -0.097 0.000 0.656 18 V HN -0.245 7.858 8.190 -0.145 0.000 0.451 19 C N -2.534 116.701 119.300 -0.110 0.000 2.467 19 C HA -0.144 4.313 4.460 -0.005 0.000 0.279 19 C C 1.320 176.288 174.990 -0.035 0.000 1.347 19 C CA 1.966 60.972 59.018 -0.019 0.000 1.748 19 C CB -1.652 26.156 27.740 0.113 0.000 1.977 19 C HN 0.255 8.283 8.230 -0.155 0.109 0.501 20 G N -0.263 108.439 108.800 -0.162 0.000 2.652 20 G HA2 -0.498 3.249 3.960 -0.444 0.000 0.318 20 G HA3 -0.498 3.361 3.960 -0.169 0.000 0.318 20 G C 0.375 175.255 174.900 -0.033 0.000 1.295 20 G CA 2.070 47.046 45.100 -0.206 0.000 0.999 20 G HN -0.011 8.010 8.290 -0.272 0.106 0.548 21 E N 3.899 124.091 120.200 -0.013 0.000 2.331 21 E HA -0.289 4.085 4.350 0.041 0.000 0.199 21 E C 1.402 178.029 176.600 0.046 0.000 1.008 21 E CA 1.787 58.203 56.400 0.026 0.000 0.843 21 E CB -0.837 28.874 29.700 0.018 0.000 0.761 21 E HN 0.407 8.744 8.360 -0.037 0.000 0.507 22 R N -0.886 119.646 120.500 0.052 0.000 2.115 22 R HA -0.228 4.149 4.340 0.062 0.000 0.230 22 R C 0.823 177.194 176.300 0.118 0.000 1.111 22 R CA 0.840 56.986 56.100 0.076 0.000 0.976 22 R CB 0.398 30.742 30.300 0.074 0.000 0.870 22 R HN -0.437 7.811 8.270 0.034 0.043 0.445 23 G N -0.946 107.946 108.800 0.154 0.000 2.828 23 G HA2 -0.273 3.791 3.960 0.174 0.000 0.463 23 G HA3 -0.273 3.741 3.960 0.090 0.000 0.463 23 G C -2.285 172.822 174.900 0.345 0.000 1.394 23 G CA -0.285 44.919 45.100 0.173 0.000 0.862 23 G HN -0.342 7.891 8.290 0.142 0.142 0.540 24 F N -5.062 114.979 119.950 0.151 0.000 2.770 24 F HA 0.267 4.969 4.527 0.292 0.000 0.313 24 F C -2.181 173.777 175.800 0.262 0.000 1.154 24 F CA -0.900 57.239 58.000 0.232 0.000 0.923 24 F CB 0.725 39.824 39.000 0.164 0.000 1.301 24 F HN -0.439 7.705 8.300 -0.260 0.000 0.449 25 F N 1.631 121.718 119.950 0.229 0.000 2.444 25 F HA 0.299 4.839 4.527 0.020 0.000 0.342 25 F C -1.111 174.886 175.800 0.328 0.000 1.121 25 F CA -1.228 56.859 58.000 0.145 0.000 0.997 25 F CB 1.632 40.684 39.000 0.087 0.000 1.130 25 F HN -0.045 8.692 8.300 0.728 0.000 0.454 26 Y N 5.358 125.805 120.300 0.245 0.000 2.356 26 Y HA 0.150 4.879 4.550 0.298 0.000 0.334 26 Y C -1.030 174.966 175.900 0.160 0.000 0.958 26 Y CA -1.034 57.219 58.100 0.254 0.000 1.196 26 Y CB 0.615 39.234 38.460 0.266 0.000 1.137 26 Y HN 0.189 8.603 8.280 0.224 0.000 0.485 27 T N 6.839 121.230 114.554 -0.272 0.000 3.241 27 T HA 0.416 4.655 4.350 -0.186 0.000 0.387 27 T C -1.217 173.264 174.700 -0.365 0.000 1.451 27 T CA -3.475 58.487 62.100 -0.231 0.000 1.363 27 T CB 0.283 69.133 68.868 -0.029 0.000 1.074 27 T HN 0.098 8.214 8.240 -0.207 0.000 0.598 28 P HA -0.004 4.204 4.420 -0.354 0.000 0.221 28 P C -0.255 176.959 177.300 -0.144 0.000 1.150 28 P CA 1.067 63.958 63.100 -0.348 0.000 0.800 28 P CB 0.077 31.611 31.700 -0.276 0.000 0.787 29 K N 0.000 120.337 120.400 -0.105 0.000 2.780 29 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 29 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 29 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 29 K HN 0.000 8.113 8.250 -0.123 0.064 0.543