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 2wc0_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG 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 0.000 175.794 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 2 V N 2.216 121.669 119.914 -0.769 0.000 2.992 2 V HA 0.073 4.193 4.120 0.000 0.000 0.250 2 V C 1.004 176.776 176.094 -0.536 0.000 1.090 2 V CA 0.974 62.968 62.300 -0.510 0.000 1.101 2 V CB -0.757 30.896 31.823 -0.284 0.000 0.743 2 V HN 0.734 nan 8.190 nan 0.000 0.468 3 N N 1.901 120.111 118.700 -0.817 0.000 2.604 3 N HA 0.296 5.036 4.740 0.000 0.000 0.297 3 N C -0.172 175.162 175.510 -0.294 0.000 1.266 3 N CA -0.658 52.062 53.050 -0.549 0.000 0.961 3 N CB 1.033 39.199 38.487 -0.535 0.000 1.166 3 N HN 0.543 nan 8.380 nan 0.000 0.601 4 Q N -1.431 118.254 119.800 -0.192 0.000 2.364 4 Q HA 0.405 4.745 4.340 0.000 0.000 0.204 4 Q C -0.937 174.986 176.000 -0.128 0.000 1.002 4 Q CA -0.662 55.065 55.803 -0.127 0.000 1.012 4 Q CB 0.152 28.856 28.738 -0.057 0.000 1.188 4 Q HN 0.592 nan 8.270 nan 0.000 0.522 5 H N -0.109 118.943 119.070 -0.030 0.000 2.878 5 H HA 0.270 4.826 4.556 0.000 0.000 0.290 5 H C -0.908 174.429 175.328 0.015 0.000 1.065 5 H CA -0.092 55.955 56.048 -0.003 0.000 1.477 5 H CB 0.166 29.927 29.762 -0.001 0.000 1.484 5 H HN 0.303 nan 8.280 nan 0.000 0.504 6 L N 4.470 125.765 121.223 0.120 0.000 2.288 6 L HA 0.263 4.603 4.340 0.000 0.000 0.283 6 L C -0.522 176.426 176.870 0.131 0.000 1.072 6 L CA -0.383 54.529 54.840 0.119 0.000 0.862 6 L CB 0.272 42.386 42.059 0.092 0.000 1.245 6 L HN 0.653 nan 8.230 nan 0.000 0.432 7 C N 3.542 122.948 119.300 0.176 0.000 2.271 7 C HA 0.720 5.180 4.460 0.000 0.000 0.323 7 C C 1.332 176.366 174.990 0.073 0.000 1.245 7 C CA 0.011 59.108 59.018 0.133 0.000 1.548 7 C CB -0.126 27.699 27.740 0.143 0.000 2.214 7 C HN 1.126 nan 8.230 nan 0.000 0.477 8 G N 3.889 112.702 108.800 0.022 0.000 2.574 8 G HA2 -0.362 3.598 3.960 0.000 0.000 0.301 8 G HA3 -0.362 3.598 3.960 0.000 0.000 0.301 8 G C 1.419 176.277 174.900 -0.071 0.000 1.166 8 G CA 0.999 46.079 45.100 -0.033 0.000 0.971 8 G HN 1.342 nan 8.290 nan 0.000 0.542 9 S N 0.227 115.832 115.700 -0.159 0.000 2.507 9 S HA -0.065 4.405 4.470 0.000 0.000 0.235 9 S C 1.788 176.269 174.600 -0.198 0.000 0.988 9 S CA 1.822 59.905 58.200 -0.195 0.000 0.944 9 S CB -0.468 62.600 63.200 -0.219 0.000 0.762 9 S HN 0.732 nan 8.310 nan 0.000 0.526 10 H N 0.500 119.567 119.070 -0.004 0.000 2.436 10 H HA 0.154 4.710 4.556 0.000 0.000 0.294 10 H C 2.043 177.379 175.328 0.014 0.000 1.048 10 H CA 1.158 57.210 56.048 0.007 0.000 1.353 10 H CB -0.486 29.287 29.762 0.018 0.000 1.414 10 H HN 0.378 nan 8.280 nan 0.000 0.536 11 L N 0.968 122.255 121.223 0.108 0.000 2.027 11 L HA -0.118 4.222 4.340 0.000 0.000 0.206 11 L C 2.370 179.258 176.870 0.030 0.000 1.074 11 L CA 1.111 55.992 54.840 0.068 0.000 0.745 11 L CB -0.843 41.248 42.059 0.054 0.000 0.898 11 L HN -0.038 nan 8.230 nan 0.000 0.433 12 V N -0.308 119.590 119.914 -0.026 0.000 2.252 12 V HA -0.322 3.798 4.120 0.000 0.000 0.249 12 V C 2.559 178.580 176.094 -0.122 0.000 1.056 12 V CA 2.080 64.314 62.300 -0.110 0.000 1.022 12 V CB -0.931 30.791 31.823 -0.170 0.000 0.641 12 V HN 0.402 nan 8.190 nan 0.000 0.445 13 E N 0.688 120.857 120.200 -0.052 0.000 2.006 13 E HA -0.078 4.272 4.350 0.000 0.000 0.192 13 E C 2.321 178.980 176.600 0.099 0.000 0.993 13 E CA 1.511 57.923 56.400 0.019 0.000 0.808 13 E CB -0.947 28.780 29.700 0.045 0.000 0.764 13 E HN 0.505 nan 8.360 nan 0.000 0.449 14 A N 0.428 123.312 122.820 0.107 0.000 2.054 14 A HA -0.215 4.106 4.320 0.000 0.000 0.223 14 A C 2.089 179.751 177.584 0.131 0.000 1.169 14 A CA 1.397 53.504 52.037 0.115 0.000 0.655 14 A CB -0.503 18.557 19.000 0.101 0.000 0.812 14 A HN 0.294 nan 8.150 nan 0.000 0.462 15 L N -3.054 118.254 121.223 0.143 0.000 2.556 15 L HA 0.105 4.446 4.340 0.000 0.000 0.226 15 L C 2.080 179.107 176.870 0.261 0.000 1.089 15 L CA 0.361 55.294 54.840 0.155 0.000 0.864 15 L CB -0.046 42.086 42.059 0.122 0.000 1.067 15 L HN 0.420 nan 8.230 nan 0.000 0.477 16 Y N -0.074 120.244 120.300 0.030 0.000 2.220 16 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 16 Y C 2.259 178.173 175.900 0.024 0.000 1.129 16 Y CA 1.049 59.163 58.100 0.023 0.000 1.161 16 Y CB -0.385 38.089 38.460 0.022 0.000 0.997 16 Y HN 0.126 nan 8.280 nan 0.000 0.522 17 L N -0.396 120.933 121.223 0.178 0.000 2.187 17 L HA -0.128 4.212 4.340 0.000 0.000 0.213 17 L C 1.833 178.740 176.870 0.062 0.000 1.100 17 L CA 1.550 56.448 54.840 0.097 0.000 0.765 17 L CB -0.884 41.234 42.059 0.099 0.000 0.904 17 L HN 0.030 nan 8.230 nan 0.000 0.437 18 V N -1.882 118.074 119.914 0.071 0.000 3.129 18 V HA -0.080 4.040 4.120 0.000 0.000 0.259 18 V C 0.939 177.033 176.094 0.000 0.000 1.116 18 V CA 0.704 63.025 62.300 0.035 0.000 1.127 18 V CB -0.978 30.865 31.823 0.034 0.000 0.742 18 V HN 0.543 nan 8.190 nan 0.000 0.474 19 C N 1.819 121.110 119.300 -0.016 0.000 3.003 19 C HA 0.722 5.182 4.460 0.000 0.000 0.241 19 C C 1.201 176.108 174.990 -0.139 0.000 1.224 19 C CA -1.161 57.820 59.018 -0.061 0.000 1.560 19 C CB -0.746 26.975 27.740 -0.030 0.000 1.768 19 C HN 0.476 nan 8.230 nan 0.000 0.440 20 G N 0.000 108.736 108.800 -0.107 0.000 0.000 20 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 20 G CA 0.000 45.027 45.100 -0.121 0.000 0.000 20 G HN 0.000 nan 8.290 nan 0.000 0.000