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 2ovc_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEISMMGRVV KVEKQVQSIE HKLDLLLGFY 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.301 176.300 0.001 0.000 2.045 4 D CA 0.000 54.001 54.000 0.001 0.000 0.868 4 D CB 0.000 40.801 40.800 0.001 0.000 0.688 5 E N 2.243 122.444 120.200 0.001 0.000 2.208 5 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 5 E C 1.899 178.500 176.600 0.002 0.000 0.988 5 E CA 0.636 57.037 56.400 0.002 0.000 0.828 5 E CB 0.697 30.398 29.700 0.002 0.000 0.763 5 E HN 0.563 nan 8.360 nan 0.000 0.478 6 I N 0.840 121.412 120.570 0.002 0.000 2.252 6 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 6 I C 2.335 178.454 176.117 0.002 0.000 1.102 6 I CA 0.727 62.028 61.300 0.002 0.000 1.385 6 I CB -0.172 37.829 38.000 0.002 0.000 1.064 6 I HN -0.011 nan 8.210 nan 0.000 0.414 7 S N 0.565 116.266 115.700 0.002 0.000 2.359 7 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 7 S C 2.047 176.648 174.600 0.002 0.000 1.035 7 S CA 1.362 59.563 58.200 0.002 0.000 1.018 7 S CB -0.291 62.910 63.200 0.002 0.000 0.876 7 S HN 0.350 nan 8.310 nan 0.000 0.448 8 M N 0.531 120.132 119.600 0.002 0.000 2.080 8 M HA -0.100 4.379 4.480 -0.001 0.000 0.260 8 M C 2.257 178.558 176.300 0.003 0.000 1.068 8 M CA 1.609 56.911 55.300 0.002 0.000 1.109 8 M CB -0.568 32.033 32.600 0.002 0.000 1.342 8 M HN 0.372 nan 8.290 nan 0.000 0.405 9 M N 0.205 119.806 119.600 0.003 0.000 2.159 9 M HA -0.048 4.432 4.480 -0.001 0.000 0.263 9 M C 1.921 178.223 176.300 0.003 0.000 1.063 9 M CA 2.037 57.339 55.300 0.003 0.000 1.110 9 M CB -1.334 31.268 32.600 0.003 0.000 1.374 9 M HN 0.278 nan 8.290 nan 0.000 0.411 10 G N 0.197 108.999 108.800 0.003 0.000 2.476 10 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 10 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 10 G C 1.626 176.528 174.900 0.004 0.000 1.164 10 G CA 0.828 45.930 45.100 0.003 0.000 0.768 10 G HN 0.365 nan 8.290 nan 0.000 0.560 11 R N 0.150 120.652 120.500 0.003 0.000 2.092 11 R HA 0.035 4.374 4.340 -0.001 0.000 0.231 11 R C 2.741 179.043 176.300 0.004 0.000 1.119 11 R CA 0.760 56.863 56.100 0.004 0.000 0.970 11 R CB -1.351 28.951 30.300 0.003 0.000 0.864 11 R HN 0.367 nan 8.270 nan 0.000 0.440 12 V N 0.766 120.683 119.914 0.004 0.000 2.343 12 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 12 V C 2.558 178.656 176.094 0.005 0.000 1.051 12 V CA 1.550 63.853 62.300 0.004 0.000 1.036 12 V CB -0.524 31.302 31.823 0.004 0.000 0.654 12 V HN 0.008 nan 8.190 nan 0.000 0.451 13 V N -0.433 119.484 119.914 0.005 0.000 2.343 13 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 13 V C 2.438 178.536 176.094 0.007 0.000 1.051 13 V CA 2.238 64.542 62.300 0.006 0.000 1.036 13 V CB -0.632 31.194 31.823 0.005 0.000 0.654 13 V HN 0.510 nan 8.190 nan 0.000 0.451 14 K N -0.319 120.084 120.400 0.006 0.000 2.032 14 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 14 K C 2.073 178.678 176.600 0.008 0.000 1.048 14 K CA 1.560 57.852 56.287 0.007 0.000 0.927 14 K CB -0.258 32.245 32.500 0.006 0.000 0.712 14 K HN 0.317 nan 8.250 nan 0.000 0.441 15 V N 1.367 121.285 119.914 0.007 0.000 2.343 15 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 15 V C 2.277 178.377 176.094 0.009 0.000 1.051 15 V CA 2.024 64.328 62.300 0.007 0.000 1.036 15 V CB -0.429 31.398 31.823 0.006 0.000 0.654 15 V HN 0.459 nan 8.190 nan 0.000 0.451 16 E N -0.082 120.124 120.200 0.009 0.000 2.118 16 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 16 E C 2.175 178.783 176.600 0.014 0.000 0.992 16 E CA 1.216 57.622 56.400 0.011 0.000 0.804 16 E CB 0.073 29.779 29.700 0.009 0.000 0.741 16 E HN 0.403 nan 8.360 nan 0.000 0.458 17 K N 0.387 120.795 120.400 0.014 0.000 2.103 17 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 17 K C 2.148 178.760 176.600 0.021 0.000 1.052 17 K CA 0.902 57.200 56.287 0.017 0.000 0.945 17 K CB -0.307 32.202 32.500 0.015 0.000 0.722 17 K HN 0.290 nan 8.250 nan 0.000 0.443 18 Q N 0.439 120.249 119.800 0.017 0.000 2.119 18 Q HA -0.065 4.275 4.340 -0.001 0.000 0.201 18 Q C 2.095 178.106 176.000 0.020 0.000 0.972 18 Q CA 0.949 56.762 55.803 0.017 0.000 0.847 18 Q CB -0.033 28.712 28.738 0.011 0.000 0.903 18 Q HN 0.003 nan 8.270 nan 0.000 0.433 19 V N 1.217 121.142 119.914 0.018 0.000 2.490 19 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 19 V C 2.067 178.179 176.094 0.029 0.000 1.061 19 V CA 1.789 64.100 62.300 0.019 0.000 1.064 19 V CB -0.372 31.460 31.823 0.015 0.000 0.670 19 V HN 0.396 nan 8.190 nan 0.000 0.461 20 Q N -0.755 119.065 119.800 0.033 0.000 2.123 20 Q HA -0.145 4.194 4.340 -0.001 0.000 0.199 20 Q C 2.510 178.554 176.000 0.073 0.000 0.966 20 Q CA 1.676 57.506 55.803 0.044 0.000 0.845 20 Q CB -0.250 28.509 28.738 0.035 0.000 0.907 20 Q HN 0.657 nan 8.270 nan 0.000 0.439 21 S N 0.593 116.332 115.700 0.066 0.000 2.383 21 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 21 S C 1.937 176.576 174.600 0.064 0.000 1.026 21 S CA 0.605 58.854 58.200 0.081 0.000 0.981 21 S CB -0.158 63.073 63.200 0.052 0.000 0.818 21 S HN 0.306 nan 8.310 nan 0.000 0.472 22 I N 1.336 121.930 120.570 0.040 0.000 2.208 22 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 22 I C 2.814 178.949 176.117 0.030 0.000 1.097 22 I CA 1.822 63.135 61.300 0.022 0.000 1.363 22 I CB -0.362 37.645 38.000 0.012 0.000 1.051 22 I HN 0.478 nan 8.210 nan 0.000 0.413 23 E N 0.092 120.323 120.200 0.051 0.000 2.072 23 E HA -0.293 4.056 4.350 -0.001 0.000 0.191 23 E C 2.196 178.863 176.600 0.112 0.000 0.985 23 E CA 1.134 57.569 56.400 0.058 0.000 0.801 23 E CB -0.114 29.620 29.700 0.057 0.000 0.750 23 E HN 0.570 nan 8.360 nan 0.000 0.452 24 H N 0.205 119.287 119.070 0.020 0.000 2.387 24 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 24 H C 1.907 177.252 175.328 0.029 0.000 1.090 24 H CA 1.231 57.300 56.048 0.036 0.000 1.332 24 H CB 0.324 30.109 29.762 0.039 0.000 1.386 24 H HN 0.014 nan 8.280 nan 0.000 0.516 25 K N 0.323 120.703 120.400 -0.033 0.000 2.057 25 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 25 K C 2.376 178.938 176.600 -0.063 0.000 1.050 25 K CA 0.972 57.198 56.287 -0.102 0.000 0.935 25 K CB 0.052 32.510 32.500 -0.070 0.000 0.715 25 K HN 0.295 nan 8.250 nan 0.000 0.439 26 L N 1.113 122.310 121.223 -0.043 0.000 2.093 26 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 26 L C 1.753 178.548 176.870 -0.126 0.000 1.085 26 L CA 1.018 55.809 54.840 -0.082 0.000 0.755 26 L CB -0.368 41.639 42.059 -0.088 0.000 0.904 26 L HN 0.173 nan 8.230 nan 0.000 0.435 27 D N 0.072 120.442 120.400 -0.051 0.000 2.149 27 D HA -0.178 4.461 4.640 -0.001 0.000 0.198 27 D C 2.352 178.671 176.300 0.032 0.000 0.990 27 D CA 1.142 55.133 54.000 -0.016 0.000 0.839 27 D CB -0.142 40.783 40.800 0.210 0.000 0.948 27 D HN 0.272 nan 8.370 nan 0.000 0.460 28 L N 0.028 121.290 121.223 0.066 0.000 2.017 28 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 28 L C 2.524 179.416 176.870 0.036 0.000 1.073 28 L CA 0.731 55.631 54.840 0.100 0.000 0.745 28 L CB -0.422 41.640 42.059 0.006 0.000 0.894 28 L HN 0.052 nan 8.230 nan 0.000 0.432 29 L N -0.656 120.544 121.223 -0.038 0.000 2.201 29 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 29 L C 2.316 179.129 176.870 -0.094 0.000 1.105 29 L CA 0.914 55.721 54.840 -0.055 0.000 0.775 29 L CB -0.127 41.889 42.059 -0.070 0.000 0.913 29 L HN 0.287 nan 8.230 nan 0.000 0.440 30 L N -1.258 119.853 121.223 -0.186 0.000 2.416 30 L HA 0.162 4.501 4.340 -0.001 0.000 0.216 30 L C 1.397 178.170 176.870 -0.161 0.000 1.098 30 L CA 0.647 55.308 54.840 -0.299 0.000 0.840 30 L CB -0.049 41.541 42.059 -0.781 0.000 0.981 30 L HN 0.427 nan 8.230 nan 0.000 0.462 31 G N -0.187 108.520 108.800 -0.155 0.000 2.132 31 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.228 31 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.228 31 G C -0.047 174.606 174.900 -0.411 0.000 1.000 31 G CA -0.488 44.427 45.100 -0.307 0.000 0.693 31 G HN 0.044 nan 8.290 nan 0.000 0.515 32 F N 0.037 119.695 119.950 -0.487 0.000 2.384 32 F HA 0.785 5.313 4.527 0.000 0.000 0.338 32 F C 0.643 176.215 175.800 -0.380 0.000 1.103 32 F CA -1.444 56.341 58.000 -0.357 0.000 1.157 32 F CB 0.639 39.566 39.000 -0.122 0.000 1.167 32 F HN 0.096 nan 8.300 nan 0.000 0.529 33 Y N 0.000 120.414 120.300 0.191 0.000 2.660 33 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 33 Y CA 0.000 58.179 58.100 0.131 0.000 1.940 33 Y CB 0.000 38.518 38.460 0.096 0.000 1.050 33 Y HN 0.000 nan 8.280 nan 0.000 0.758