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 2qiu_1_B 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 0.000 175.840 175.800 0.067 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 0.823 120.889 119.914 0.254 0.000 2.882 2 V HA 0.289 4.347 4.120 -0.105 0.000 0.295 2 V C -0.150 176.038 176.094 0.156 0.000 1.273 2 V CA -0.338 62.085 62.300 0.205 0.000 0.949 2 V CB 1.773 33.707 31.823 0.185 0.000 1.071 2 V HN 0.437 nan 8.190 nan 0.000 0.432 3 N N 3.093 121.879 118.700 0.144 0.000 2.909 3 N HA -0.237 4.440 4.740 -0.105 0.000 0.242 3 N C 0.608 176.179 175.510 0.101 0.000 0.975 3 N CA 2.191 55.304 53.050 0.104 0.000 0.921 3 N CB -0.857 37.676 38.487 0.077 0.000 1.112 3 N HN 0.740 nan 8.380 nan 0.000 0.581 4 Q N -2.094 117.787 119.800 0.134 0.000 2.404 4 Q HA 0.052 4.329 4.340 -0.105 0.000 0.262 4 Q C 1.138 177.229 176.000 0.152 0.000 0.846 4 Q CA 0.504 56.383 55.803 0.125 0.000 0.978 4 Q CB 0.035 28.845 28.738 0.121 0.000 1.156 4 Q HN 0.669 nan 8.270 nan 0.000 0.548 5 H N 0.490 119.603 119.070 0.072 0.000 2.457 5 H HA -0.041 4.460 4.556 -0.093 0.000 0.294 5 H C 1.708 177.081 175.328 0.075 0.000 1.064 5 H CA 1.124 57.210 56.048 0.064 0.000 1.330 5 H CB 0.277 30.060 29.762 0.035 0.000 1.395 5 H HN 0.048 nan 8.280 nan 0.000 0.541 6 L N -0.521 120.756 121.223 0.089 0.000 2.056 6 L HA -0.128 4.149 4.340 -0.105 0.000 0.207 6 L C 2.843 179.800 176.870 0.145 0.000 1.078 6 L CA 1.446 56.333 54.840 0.078 0.000 0.749 6 L CB -1.006 41.123 42.059 0.116 0.000 0.901 6 L HN 0.518 nan 8.230 nan 0.000 0.433 7 C N -0.623 118.741 119.300 0.107 0.000 2.457 7 C HA 0.032 4.429 4.460 -0.105 0.000 0.278 7 C C 2.870 177.921 174.990 0.103 0.000 1.309 7 C CA 0.603 59.684 59.018 0.105 0.000 1.735 7 C CB -1.339 26.435 27.740 0.056 0.000 1.992 7 C HN 0.624 nan 8.230 nan 0.000 0.493 8 G N 0.437 109.269 108.800 0.053 0.000 2.432 8 G HA2 -0.188 3.710 3.960 -0.105 0.000 0.219 8 G HA3 -0.188 3.710 3.960 -0.105 0.000 0.219 8 G C 1.867 176.677 174.900 -0.150 0.000 1.135 8 G CA 1.350 46.457 45.100 0.012 0.000 0.767 8 G HN 0.724 nan 8.290 nan 0.000 0.550 9 S N -0.208 115.382 115.700 -0.182 0.000 2.423 9 S HA -0.091 4.317 4.470 -0.105 0.000 0.231 9 S C 1.938 176.388 174.600 -0.249 0.000 1.014 9 S CA 1.053 59.098 58.200 -0.259 0.000 0.965 9 S CB -0.608 62.403 63.200 -0.315 0.000 0.785 9 S HN 0.556 nan 8.310 nan 0.000 0.495 10 H N 1.058 120.060 119.070 -0.115 0.000 2.502 10 H HA 0.240 4.776 4.556 -0.033 0.000 0.283 10 H C 1.986 177.258 175.328 -0.093 0.000 1.015 10 H CA 1.071 57.069 56.048 -0.083 0.000 1.298 10 H CB -0.022 29.708 29.762 -0.054 0.000 1.411 10 H HN 0.389 nan 8.280 nan 0.000 0.556 11 L N 0.584 121.803 121.223 -0.007 0.000 2.007 11 L HA -0.121 4.156 4.340 -0.105 0.000 0.205 11 L C 2.743 179.506 176.870 -0.179 0.000 1.073 11 L CA 1.036 55.839 54.840 -0.062 0.000 0.744 11 L CB -0.442 41.609 42.059 -0.012 0.000 0.898 11 L HN 0.125 nan 8.230 nan 0.000 0.435 12 V N -2.989 116.768 119.914 -0.263 0.000 2.913 12 V HA -0.186 3.871 4.120 -0.105 0.000 0.260 12 V C 2.027 178.043 176.094 -0.129 0.000 1.098 12 V CA 1.657 63.812 62.300 -0.241 0.000 1.121 12 V CB -0.588 31.139 31.823 -0.161 0.000 0.714 12 V HN 0.495 nan 8.190 nan 0.000 0.487 13 E N 0.770 120.901 120.200 -0.114 0.000 2.112 13 E HA 0.031 4.319 4.350 -0.105 0.000 0.190 13 E C 2.218 178.812 176.600 -0.010 0.000 0.979 13 E CA 1.042 57.412 56.400 -0.050 0.000 0.814 13 E CB -0.198 29.443 29.700 -0.098 0.000 0.762 13 E HN 0.689 nan 8.360 nan 0.000 0.460 14 A N 0.612 123.394 122.820 -0.063 0.000 1.930 14 A HA -0.050 4.207 4.320 -0.105 0.000 0.215 14 A C 2.076 179.569 177.584 -0.151 0.000 1.176 14 A CA 0.636 52.632 52.037 -0.068 0.000 0.632 14 A CB -0.433 18.537 19.000 -0.050 0.000 0.819 14 A HN 0.255 nan 8.150 nan 0.000 0.445 15 L N -1.837 119.202 121.223 -0.307 0.000 2.093 15 L HA -0.161 4.116 4.340 -0.105 0.000 0.208 15 L C 2.554 179.100 176.870 -0.539 0.000 1.085 15 L CA 1.550 56.040 54.840 -0.583 0.000 0.755 15 L CB -0.573 40.796 42.059 -1.151 0.000 0.904 15 L HN 0.632 nan 8.230 nan 0.000 0.435 16 Y N 0.393 120.446 120.300 -0.412 0.000 2.145 16 Y HA -0.281 4.211 4.550 -0.098 0.000 0.286 16 Y C 2.252 178.119 175.900 -0.054 0.000 1.145 16 Y CA 1.507 59.567 58.100 -0.067 0.000 1.148 16 Y CB -0.121 38.361 38.460 0.037 0.000 0.981 16 Y HN -0.033 nan 8.280 nan 0.000 0.507 17 L N -0.680 120.450 121.223 -0.155 0.000 2.027 17 L HA -0.175 4.102 4.340 -0.105 0.000 0.206 17 L C 2.525 179.279 176.870 -0.194 0.000 1.074 17 L CA 1.467 56.189 54.840 -0.197 0.000 0.745 17 L CB -1.115 40.920 42.059 -0.041 0.000 0.898 17 L HN 0.177 nan 8.230 nan 0.000 0.433 18 V N -1.726 118.095 119.914 -0.155 0.000 2.358 18 V HA -0.297 3.760 4.120 -0.105 0.000 0.246 18 V C 2.400 178.426 176.094 -0.113 0.000 1.047 18 V CA 1.793 64.021 62.300 -0.120 0.000 1.035 18 V CB -0.377 31.384 31.823 -0.104 0.000 0.658 18 V HN 0.551 nan 8.190 nan 0.000 0.452 19 C N -0.830 118.393 119.300 -0.129 0.000 2.505 19 C HA 0.414 4.811 4.460 -0.105 0.000 0.279 19 C C 2.181 177.141 174.990 -0.050 0.000 1.316 19 C CA 0.086 59.075 59.018 -0.049 0.000 1.720 19 C CB -1.001 26.760 27.740 0.035 0.000 2.050 19 C HN 0.787 nan 8.230 nan 0.000 0.493 20 G N 1.515 110.235 108.800 -0.132 0.000 2.660 20 G HA2 -0.408 3.489 3.960 -0.105 0.000 0.321 20 G HA3 -0.408 3.489 3.960 -0.105 0.000 0.321 20 G C 0.677 175.552 174.900 -0.041 0.000 1.246 20 G CA 1.321 46.324 45.100 -0.162 0.000 1.000 20 G HN 0.430 nan 8.290 nan 0.000 0.550 21 E N 0.654 120.836 120.200 -0.030 0.000 2.070 21 E HA -0.090 4.197 4.350 -0.105 0.000 0.197 21 E C 2.628 179.244 176.600 0.027 0.000 1.004 21 E CA 1.885 58.286 56.400 0.002 0.000 0.805 21 E CB -0.263 29.436 29.700 -0.002 0.000 0.744 21 E HN 0.556 nan 8.360 nan 0.000 0.451 22 R N 0.026 120.547 120.500 0.035 0.000 2.139 22 R HA 0.033 4.310 4.340 -0.105 0.000 0.243 22 R C 1.250 177.606 176.300 0.094 0.000 1.145 22 R CA 1.026 57.163 56.100 0.061 0.000 0.976 22 R CB -0.824 29.514 30.300 0.063 0.000 0.866 22 R HN 0.294 nan 8.270 nan 0.000 0.449 23 G N -0.379 108.494 108.800 0.122 0.000 2.750 23 G HA2 -0.149 3.749 3.960 -0.105 0.000 0.228 23 G HA3 -0.149 3.749 3.960 -0.105 0.000 0.228 23 G C -0.419 174.671 174.900 0.316 0.000 1.367 23 G CA -0.147 45.056 45.100 0.173 0.000 0.871 23 G HN 0.465 nan 8.290 nan 0.000 0.560 24 F N -3.268 116.703 119.950 0.034 0.000 2.703 24 F HA 0.765 5.226 4.527 -0.109 0.000 0.308 24 F C -1.177 174.657 175.800 0.058 0.000 1.126 24 F CA -2.250 55.810 58.000 0.100 0.000 0.959 24 F CB 0.564 39.626 39.000 0.103 0.000 1.297 24 F HN 0.576 nan 8.300 nan 0.000 0.441 25 F N 2.218 122.235 119.950 0.111 0.000 2.397 25 F HA 0.511 4.977 4.527 -0.102 0.000 0.331 25 F C -0.830 175.138 175.800 0.280 0.000 1.090 25 F CA -0.650 57.379 58.000 0.049 0.000 1.065 25 F CB 1.495 40.525 39.000 0.049 0.000 1.184 25 F HN 0.596 nan 8.300 nan 0.000 0.499 26 Y N 2.204 122.638 120.300 0.223 0.000 2.376 26 Y HA 0.383 4.880 4.550 -0.088 0.000 0.326 26 Y C -0.360 175.649 175.900 0.182 0.000 0.970 26 Y CA -1.141 57.109 58.100 0.250 0.000 1.248 26 Y CB 0.981 39.594 38.460 0.255 0.000 1.117 26 Y HN 0.555 nan 8.280 nan 0.000 0.476 27 T N 5.147 119.578 114.554 -0.205 0.000 3.060 27 T HA 0.519 4.806 4.350 -0.105 0.000 0.367 27 T C -2.794 171.720 174.700 -0.310 0.000 1.229 27 T CA -2.054 59.939 62.100 -0.179 0.000 1.104 27 T CB 0.766 69.611 68.868 -0.038 0.000 1.083 27 T HN 0.325 nan 8.240 nan 0.000 0.524 28 P HA 0.323 nan 4.420 nan 0.000 0.272 28 P C 0.624 177.850 177.300 -0.124 0.000 1.223 28 P CA -0.337 62.604 63.100 -0.265 0.000 0.784 28 P CB 0.642 32.228 31.700 -0.189 0.000 0.923 29 K N 0.729 121.080 120.400 -0.081 0.000 2.020 29 K HA -0.299 3.958 4.320 -0.105 0.000 0.142 29 K C -0.111 176.457 176.600 -0.053 0.000 1.458 29 K CA 2.098 58.356 56.287 -0.049 0.000 0.544 29 K CB -1.834 30.645 32.500 -0.035 0.000 0.566 29 K HN 0.676 nan 8.250 nan 0.000 0.927 30 T N 0.000 114.530 114.554 -0.040 0.000 3.816 30 T HA 0.000 4.287 4.350 -0.105 0.000 0.228 30 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 30 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658