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 2k91_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGAFYTKPT 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 4.526 4.527 -0.002 0.000 0.279 1 F C 0.000 175.792 175.800 -0.013 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 1 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 2 V N 1.452 121.095 119.914 -0.452 0.000 3.105 2 V HA 0.333 4.355 4.120 -0.164 0.000 0.311 2 V C -1.543 174.292 176.094 -0.431 0.000 1.282 2 V CA -1.439 60.680 62.300 -0.302 0.000 1.065 2 V CB 3.655 35.365 31.823 -0.189 0.000 1.136 2 V HN 0.111 7.808 8.190 -0.822 0.000 0.469 3 N N 2.378 120.922 118.700 -0.260 0.000 2.602 3 N HA 0.199 4.764 4.740 -0.291 0.000 0.238 3 N C -1.079 174.278 175.510 -0.255 0.000 1.084 3 N CA 0.183 53.085 53.050 -0.247 0.000 0.952 3 N CB -0.591 37.806 38.487 -0.150 0.000 1.244 3 N HN 0.021 8.293 8.380 -0.180 0.000 0.512 4 Q N 1.139 120.740 119.800 -0.330 0.000 2.707 4 Q HA 0.196 4.384 4.340 -0.254 0.000 0.307 4 Q C -1.212 174.587 176.000 -0.335 0.000 0.934 4 Q CA -0.883 54.760 55.803 -0.266 0.000 0.753 4 Q CB 1.360 30.016 28.738 -0.137 0.000 1.478 4 Q HN -0.219 7.804 8.270 -0.413 0.000 0.458 5 H N -0.007 119.025 119.070 -0.064 0.000 2.487 5 H HA 0.450 4.994 4.556 -0.020 0.000 0.333 5 H C -1.016 174.306 175.328 -0.009 0.000 1.114 5 H CA 0.034 56.066 56.048 -0.027 0.000 1.310 5 H CB 0.661 30.416 29.762 -0.012 0.000 1.462 5 H HN 0.166 8.563 8.280 0.195 0.000 0.516 6 L N -3.279 118.018 121.223 0.123 0.000 2.518 6 L HA 0.365 4.770 4.340 0.108 0.000 0.257 6 L C -2.064 174.880 176.870 0.124 0.000 0.980 6 L CA -0.981 53.930 54.840 0.118 0.000 0.837 6 L CB 0.835 42.977 42.059 0.139 0.000 1.410 6 L HN 0.032 8.333 8.230 0.119 0.000 0.410 7 C N -0.040 119.327 119.300 0.112 0.000 3.320 7 C HA 0.218 4.748 4.460 0.118 0.000 0.335 7 C C 0.201 175.248 174.990 0.094 0.000 1.430 7 C CA -0.065 59.015 59.018 0.104 0.000 1.271 7 C CB 4.065 31.854 27.740 0.082 0.000 1.609 7 C HN 0.009 8.484 8.230 0.104 -0.183 0.457 8 G N 1.267 110.118 108.800 0.086 0.000 2.614 8 G HA2 -0.327 3.663 3.960 0.051 0.000 0.303 8 G HA3 -0.327 3.662 3.960 0.049 0.000 0.303 8 G C 0.275 175.220 174.900 0.074 0.000 1.270 8 G CA 1.527 46.665 45.100 0.063 0.000 0.988 8 G HN 0.273 8.616 8.290 0.090 0.000 0.551 9 S N 4.047 119.778 115.700 0.051 0.000 2.465 9 S HA -0.244 4.251 4.470 0.041 0.000 0.241 9 S C 1.734 176.386 174.600 0.087 0.000 1.000 9 S CA 3.063 61.292 58.200 0.048 0.000 0.964 9 S CB -0.745 62.467 63.200 0.019 0.000 0.763 9 S HN 0.142 8.474 8.310 0.037 0.000 0.512 10 D N 2.091 122.554 120.400 0.104 0.000 2.194 10 D HA -0.079 4.649 4.640 0.145 0.000 0.204 10 D C 2.021 178.430 176.300 0.181 0.000 0.964 10 D CA 2.878 56.964 54.000 0.142 0.000 0.846 10 D CB -0.240 40.639 40.800 0.131 0.000 0.962 10 D HN 0.011 8.288 8.370 0.091 0.148 0.490 11 L N -1.619 119.708 121.223 0.174 0.000 2.131 11 L HA -0.241 4.208 4.340 0.181 0.000 0.210 11 L C 2.207 179.192 176.870 0.192 0.000 1.092 11 L CA 2.843 57.798 54.840 0.192 0.000 0.759 11 L CB -0.202 42.001 42.059 0.240 0.000 0.903 11 L HN -0.181 7.944 8.230 0.153 0.197 0.435 12 V N -3.983 116.057 119.914 0.210 0.000 2.500 12 V HA -0.294 3.984 4.120 0.263 0.000 0.243 12 V C 1.845 178.066 176.094 0.212 0.000 1.039 12 V CA 3.364 65.799 62.300 0.224 0.000 1.053 12 V CB -0.624 31.310 31.823 0.184 0.000 0.695 12 V HN -0.748 7.428 8.190 0.181 0.122 0.463 13 E N 1.670 121.988 120.200 0.197 0.000 2.169 13 E HA -0.445 4.157 4.350 0.420 0.000 0.202 13 E C 2.050 178.767 176.600 0.195 0.000 1.016 13 E CA 3.517 60.078 56.400 0.268 0.000 0.817 13 E CB -0.314 29.507 29.700 0.203 0.000 0.736 13 E HN 0.373 8.710 8.360 0.157 0.117 0.462 14 A N -1.998 120.873 122.820 0.084 0.000 1.872 14 A HA -0.170 3.949 4.320 -0.336 0.000 0.214 14 A C 2.096 179.495 177.584 -0.309 0.000 1.187 14 A CA 2.768 54.643 52.037 -0.270 0.000 0.614 14 A CB -0.427 18.330 19.000 -0.405 0.000 0.826 14 A HN -0.397 7.819 8.150 0.138 0.018 0.442 15 L N -1.616 119.521 121.223 -0.143 0.000 2.022 15 L HA -0.331 3.873 4.340 -0.227 0.000 0.204 15 L C 1.645 178.477 176.870 -0.063 0.000 1.076 15 L CA 3.295 58.055 54.840 -0.133 0.000 0.749 15 L CB 0.010 42.027 42.059 -0.070 0.000 0.903 15 L HN -0.738 7.385 8.230 -0.041 0.082 0.439 16 Y N -0.268 120.009 120.300 -0.039 0.000 2.170 16 Y HA -0.481 4.068 4.550 -0.002 0.000 0.274 16 Y C 0.202 176.083 175.900 -0.032 0.000 1.253 16 Y CA 3.090 61.182 58.100 -0.013 0.000 1.133 16 Y CB -0.543 37.927 38.460 0.015 0.000 0.941 16 Y HN 0.327 8.629 8.280 0.212 0.106 0.518 17 L N -7.574 113.285 121.223 -0.607 0.000 2.463 17 L HA 0.082 3.881 4.340 -0.901 0.000 0.219 17 L C 1.659 178.324 176.870 -0.340 0.000 1.088 17 L CA 1.454 55.896 54.840 -0.663 0.000 0.849 17 L CB -0.497 41.270 42.059 -0.486 0.000 1.012 17 L HN -0.755 7.296 8.230 -0.266 0.020 0.468 18 V N -2.094 117.658 119.914 -0.270 0.000 2.407 18 V HA -0.089 3.916 4.120 -0.192 0.000 0.245 18 V C 0.544 176.532 176.094 -0.177 0.000 1.041 18 V CA 2.086 64.257 62.300 -0.216 0.000 1.040 18 V CB -0.143 31.532 31.823 -0.246 0.000 0.671 18 V HN -0.123 7.790 8.190 -0.267 0.117 0.455 19 C N 0.950 120.147 119.300 -0.172 0.000 2.563 19 C HA 0.323 4.711 4.460 -0.120 0.000 0.307 19 C C 0.269 175.190 174.990 -0.114 0.000 1.371 19 C CA -1.559 57.379 59.018 -0.134 0.000 1.772 19 C CB -1.736 25.920 27.740 -0.139 0.000 2.283 19 C HN -0.239 7.774 8.230 -0.183 0.107 0.570 20 G N 0.005 108.715 108.800 -0.149 0.000 2.368 20 G HA2 -0.255 3.717 3.960 -0.081 0.000 0.233 20 G HA3 -0.255 3.597 3.960 -0.180 0.000 0.233 20 G C -0.630 174.242 174.900 -0.046 0.000 1.267 20 G CA 1.000 46.027 45.100 -0.120 0.000 0.873 20 G HN -0.868 7.125 8.290 -0.195 0.179 0.539 21 E N 0.431 120.638 120.200 0.011 0.000 2.971 21 E HA -0.385 4.004 4.350 0.066 0.000 0.271 21 E C -0.343 176.270 176.600 0.021 0.000 1.053 21 E CA 1.619 58.039 56.400 0.032 0.000 0.817 21 E CB -0.243 29.465 29.700 0.014 0.000 1.410 21 E HN 0.473 8.859 8.360 0.044 0.000 0.445 22 R N -1.594 118.904 120.500 -0.002 0.000 2.613 22 R HA 0.169 4.506 4.340 -0.005 0.000 0.361 22 R C -1.215 175.062 176.300 -0.039 0.000 1.072 22 R CA -1.065 55.020 56.100 -0.024 0.000 1.089 22 R CB 0.558 30.820 30.300 -0.063 0.000 1.343 22 R HN -0.265 7.940 8.270 -0.012 0.058 0.571 23 G N -1.350 107.465 108.800 0.024 0.000 2.675 23 G HA2 -0.220 4.008 3.960 0.445 0.000 0.196 23 G HA3 -0.220 3.847 3.960 0.178 0.000 0.196 23 G C -1.518 172.934 174.900 -0.747 0.000 0.679 23 G CA -0.093 45.003 45.100 -0.007 0.000 0.886 23 G HN -0.398 7.873 8.290 0.087 0.071 0.320 24 A N 7.834 129.857 122.820 -1.328 0.000 2.195 24 A HA 0.078 3.987 4.320 -0.685 0.000 0.212 24 A C -0.954 175.728 177.584 -1.504 0.000 2.368 24 A CA -0.108 51.334 52.037 -0.992 0.000 1.424 24 A CB 0.526 19.365 19.000 -0.270 0.000 1.095 24 A HN -0.291 7.260 8.150 -0.998 0.000 0.516 25 F N -4.618 115.412 119.950 0.133 0.000 2.489 25 F HA -0.263 4.238 4.527 -0.042 0.000 0.203 25 F C -1.167 174.666 175.800 0.055 0.000 1.030 25 F CA -0.094 57.927 58.000 0.035 0.000 0.877 25 F CB -2.235 36.773 39.000 0.013 0.000 0.855 25 F HN -0.117 8.119 8.300 -0.106 0.000 0.832 26 Y N -1.866 118.447 120.300 0.022 0.000 2.442 26 Y HA 0.236 4.814 4.550 0.046 0.000 0.250 26 Y C -0.269 175.661 175.900 0.050 0.000 1.113 26 Y CA 0.140 58.252 58.100 0.019 0.000 1.273 26 Y CB 0.512 38.947 38.460 -0.042 0.000 1.138 26 Y HN -0.247 7.975 8.280 -0.096 0.000 0.522 27 T N -0.857 113.261 114.554 -0.726 0.000 2.923 27 T HA 0.122 4.355 4.350 -0.196 0.000 0.311 27 T C -1.460 173.064 174.700 -0.293 0.000 1.183 27 T CA -0.694 61.131 62.100 -0.458 0.000 1.020 27 T CB 2.660 71.168 68.868 -0.599 0.000 1.165 27 T HN -0.584 7.119 8.240 -0.894 0.000 0.482 28 K N 2.339 122.651 120.400 -0.146 0.000 2.701 28 K HA 0.300 4.556 4.320 -0.106 0.000 0.212 28 K C -1.611 174.952 176.600 -0.063 0.000 1.035 28 K CA -1.445 54.786 56.287 -0.092 0.000 1.048 28 K CB 1.400 33.869 32.500 -0.052 0.000 1.234 28 K HN 0.164 8.348 8.250 -0.109 0.000 0.540 29 P HA 0.217 4.619 4.420 -0.030 0.000 0.226 29 P C -1.149 176.135 177.300 -0.028 0.000 1.783 29 P CA -0.285 62.792 63.100 -0.037 0.000 0.980 29 P CB -1.384 30.296 31.700 -0.033 0.000 1.967 30 T N 0.000 114.539 114.554 -0.026 0.000 3.816 30 T HA 0.000 4.338 4.350 -0.019 0.000 0.228 30 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 30 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 30 T HN 0.000 8.161 8.240 -0.027 0.062 0.658