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 2wru_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFF 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 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.027 0.000 1.182 2 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 2 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 3 N N 3.803 122.490 118.700 -0.021 0.000 2.438 3 N HA 0.124 4.864 4.740 0.000 0.000 0.267 3 N C 0.765 176.242 175.510 -0.055 0.000 1.222 3 N CA 0.521 53.572 53.050 0.002 0.000 0.930 3 N CB 1.158 39.656 38.487 0.018 0.000 1.083 3 N HN 0.746 nan 8.380 nan 0.000 0.476 4 Q N 1.805 121.524 119.800 -0.135 0.000 2.360 4 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 4 Q C -0.368 175.465 176.000 -0.279 0.000 0.915 4 Q CA 0.076 55.754 55.803 -0.207 0.000 0.943 4 Q CB 0.293 28.890 28.738 -0.235 0.000 1.064 4 Q HN 0.624 nan 8.270 nan 0.000 0.511 5 H N 0.300 119.358 119.070 -0.020 0.000 2.525 5 H HA 0.284 4.840 4.556 0.000 0.000 0.339 5 H C -0.356 174.971 175.328 -0.001 0.000 1.109 5 H CA -0.004 56.041 56.048 -0.007 0.000 1.352 5 H CB 1.028 30.791 29.762 0.001 0.000 1.461 5 H HN 0.048 nan 8.280 nan 0.000 0.533 6 L N 3.398 124.698 121.223 0.128 0.000 2.318 6 L HA 0.315 4.655 4.340 0.000 0.000 0.277 6 L C -0.643 176.296 176.870 0.115 0.000 1.008 6 L CA -0.352 54.551 54.840 0.104 0.000 0.846 6 L CB 0.865 42.956 42.059 0.053 0.000 1.220 6 L HN 0.492 nan 8.230 nan 0.000 0.423 7 C N 1.960 121.349 119.300 0.149 0.000 2.712 7 C HA 0.861 5.321 4.460 0.000 0.000 0.308 7 C C 1.178 176.218 174.990 0.083 0.000 1.201 7 C CA -0.087 58.995 59.018 0.106 0.000 1.554 7 C CB 1.047 28.846 27.740 0.098 0.000 2.117 7 C HN 1.086 nan 8.230 nan 0.000 0.480 8 G N 2.783 111.601 108.800 0.031 0.000 2.651 8 G HA2 -0.348 3.612 3.960 0.000 0.000 0.315 8 G HA3 -0.348 3.612 3.960 0.000 0.000 0.315 8 G C 1.376 176.247 174.900 -0.048 0.000 1.258 8 G CA 1.412 46.503 45.100 -0.014 0.000 1.002 8 G HN 1.657 nan 8.290 nan 0.000 0.551 9 S N -0.505 115.112 115.700 -0.139 0.000 2.399 9 S HA -0.141 4.329 4.470 0.000 0.000 0.231 9 S C 1.814 176.331 174.600 -0.139 0.000 1.022 9 S CA 2.184 60.292 58.200 -0.154 0.000 0.983 9 S CB -0.617 62.450 63.200 -0.223 0.000 0.803 9 S HN 0.850 nan 8.310 nan 0.000 0.480 10 H N 0.521 119.609 119.070 0.030 0.000 2.389 10 H HA 0.117 4.673 4.556 0.000 0.000 0.299 10 H C 2.088 177.420 175.328 0.006 0.000 1.081 10 H CA 1.167 57.228 56.048 0.023 0.000 1.345 10 H CB -0.206 29.569 29.762 0.022 0.000 1.393 10 H HN 0.266 nan 8.280 nan 0.000 0.520 11 L N 0.511 121.790 121.223 0.094 0.000 2.056 11 L HA -0.133 4.207 4.340 0.000 0.000 0.207 11 L C 2.107 178.937 176.870 -0.065 0.000 1.078 11 L CA 1.122 55.971 54.840 0.016 0.000 0.749 11 L CB -0.496 41.574 42.059 0.018 0.000 0.901 11 L HN 0.103 nan 8.230 nan 0.000 0.433 12 V N -0.035 119.858 119.914 -0.036 0.000 2.287 12 V HA -0.299 3.821 4.120 0.000 0.000 0.248 12 V C 2.647 178.738 176.094 -0.005 0.000 1.053 12 V CA 1.885 64.154 62.300 -0.051 0.000 1.027 12 V CB -0.810 31.075 31.823 0.104 0.000 0.646 12 V HN 0.580 nan 8.190 nan 0.000 0.447 13 E N 1.241 121.520 120.200 0.130 0.000 2.077 13 E HA -0.195 4.155 4.350 0.000 0.000 0.193 13 E C 2.051 178.695 176.600 0.073 0.000 0.989 13 E CA 1.898 58.414 56.400 0.194 0.000 0.800 13 E CB -0.580 29.205 29.700 0.141 0.000 0.746 13 E HN 0.496 nan 8.360 nan 0.000 0.452 14 A N 0.591 123.404 122.820 -0.012 0.000 1.902 14 A HA -0.111 4.209 4.320 0.000 0.000 0.217 14 A C 2.399 179.888 177.584 -0.158 0.000 1.181 14 A CA 1.539 53.543 52.037 -0.055 0.000 0.623 14 A CB -0.766 18.210 19.000 -0.041 0.000 0.818 14 A HN 0.356 nan 8.150 nan 0.000 0.443 15 L N -2.324 118.679 121.223 -0.367 0.000 2.056 15 L HA -0.190 4.150 4.340 0.000 0.000 0.207 15 L C 2.555 179.033 176.870 -0.653 0.000 1.078 15 L CA 1.316 55.737 54.840 -0.697 0.000 0.749 15 L CB -0.680 40.569 42.059 -1.349 0.000 0.901 15 L HN 0.410 nan 8.230 nan 0.000 0.433 16 Y N -0.088 119.924 120.300 -0.481 0.000 2.081 16 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 16 Y C 2.400 178.299 175.900 -0.001 0.000 1.163 16 Y CA 1.983 60.086 58.100 0.005 0.000 1.135 16 Y CB -0.618 37.901 38.460 0.098 0.000 0.970 16 Y HN 0.088 nan 8.280 nan 0.000 0.498 17 L N -1.026 120.271 121.223 0.123 0.000 1.994 17 L HA -0.142 4.198 4.340 0.000 0.000 0.208 17 L C 2.143 179.036 176.870 0.039 0.000 1.071 17 L CA 1.621 56.504 54.840 0.072 0.000 0.745 17 L CB -0.835 41.248 42.059 0.040 0.000 0.892 17 L HN 0.032 nan 8.230 nan 0.000 0.431 18 V N -1.415 118.494 119.914 -0.008 0.000 2.535 18 V HA -0.205 3.915 4.120 0.000 0.000 0.246 18 V C 2.395 178.494 176.094 0.009 0.000 1.045 18 V CA 1.488 63.781 62.300 -0.010 0.000 1.058 18 V CB 0.058 31.858 31.823 -0.039 0.000 0.689 18 V HN 0.655 nan 8.190 nan 0.000 0.461 19 C N -0.441 118.865 119.300 0.009 0.000 2.467 19 C HA 0.376 4.836 4.460 0.000 0.000 0.279 19 C C 2.067 177.117 174.990 0.101 0.000 1.347 19 C CA 0.132 59.187 59.018 0.062 0.000 1.748 19 C CB -1.155 26.650 27.740 0.109 0.000 1.977 19 C HN 0.765 nan 8.230 nan 0.000 0.501 20 G N 0.922 109.798 108.800 0.126 0.000 2.651 20 G HA2 -0.362 3.598 3.960 0.000 0.000 0.315 20 G HA3 -0.362 3.598 3.960 0.000 0.000 0.315 20 G C 0.676 175.654 174.900 0.129 0.000 1.258 20 G CA 0.763 45.939 45.100 0.125 0.000 1.002 20 G HN 0.493 nan 8.290 nan 0.000 0.551 21 E N 0.819 121.072 120.200 0.089 0.000 2.409 21 E HA -0.046 4.304 4.350 0.000 0.000 0.198 21 E C 2.740 179.381 176.600 0.070 0.000 1.024 21 E CA 0.597 57.041 56.400 0.074 0.000 0.861 21 E CB -0.060 29.671 29.700 0.052 0.000 0.788 21 E HN 0.476 nan 8.360 nan 0.000 0.521 22 R N 0.183 120.731 120.500 0.080 0.000 2.115 22 R HA -0.006 4.334 4.340 0.000 0.000 0.230 22 R C 1.225 177.576 176.300 0.085 0.000 1.111 22 R CA 0.588 56.732 56.100 0.074 0.000 0.976 22 R CB -0.207 30.139 30.300 0.076 0.000 0.870 22 R HN 0.143 nan 8.270 nan 0.000 0.445 23 G N 0.839 109.714 108.800 0.125 0.000 2.796 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 23 G C -0.410 174.621 174.900 0.219 0.000 1.381 23 G CA -0.084 45.080 45.100 0.107 0.000 0.867 23 G HN 0.384 nan 8.290 nan 0.000 0.552 24 F N -3.129 116.798 119.950 -0.039 0.000 2.703 24 F HA 0.730 5.257 4.527 0.000 0.000 0.308 24 F C -0.496 175.315 175.800 0.019 0.000 1.126 24 F CA -1.609 56.382 58.000 -0.014 0.000 0.959 24 F CB 0.500 39.460 39.000 -0.067 0.000 1.297 24 F HN 0.894 nan 8.300 nan 0.000 0.441 25 F N 0.000 119.971 119.950 0.035 0.000 2.286 25 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 25 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 25 F CB 0.000 39.010 39.000 0.017 0.000 1.145 25 F HN 0.000 nan 8.300 nan 0.000 0.574