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 1bzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 1 G C 0.000 174.966 174.900 0.110 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N -1.049 119.658 120.570 0.229 0.000 8.793 2 I HA -0.335 3.868 4.170 0.055 0.000 0.304 2 I C 2.023 178.217 176.117 0.128 0.000 2.091 2 I CA 0.861 62.307 61.300 0.243 0.000 1.944 2 I CB -1.466 36.631 38.000 0.162 0.000 3.855 2 I HN 1.076 nan 8.210 nan 0.000 0.298 3 V N 0.834 120.797 119.914 0.081 0.000 2.308 3 V HA -0.455 3.698 4.120 0.055 0.000 0.251 3 V C 2.265 178.380 176.094 0.034 0.000 1.055 3 V CA 3.400 65.725 62.300 0.042 0.000 1.105 3 V CB -0.688 31.155 31.823 0.034 0.000 0.785 3 V HN 0.880 nan 8.190 nan 0.000 0.479 4 E N -1.525 118.697 120.200 0.036 0.000 2.147 4 E HA -0.319 4.064 4.350 0.055 0.000 0.199 4 E C 2.213 178.830 176.600 0.027 0.000 1.005 4 E CA 2.058 58.475 56.400 0.028 0.000 0.810 4 E CB -0.203 29.514 29.700 0.028 0.000 0.736 4 E HN 0.819 nan 8.360 nan 0.000 0.460 5 Q N -1.300 118.523 119.800 0.037 0.000 2.408 5 Q HA 0.013 4.386 4.340 0.055 0.000 0.205 5 Q C 1.423 177.436 176.000 0.021 0.000 0.919 5 Q CA 0.134 55.957 55.803 0.034 0.000 0.932 5 Q CB 0.478 29.245 28.738 0.049 0.000 1.058 5 Q HN 0.360 nan 8.270 nan 0.000 0.517 6 c N -1.892 116.715 118.600 0.012 0.000 2.617 6 c HA 0.039 4.643 4.570 0.055 0.000 0.297 6 c C 2.717 176.800 174.090 -0.012 0.000 1.689 6 c CA -0.004 56.317 56.329 -0.012 0.000 2.073 6 c CB -0.741 41.745 42.510 -0.040 0.000 1.751 6 c HN 0.683 nan 8.230 nan 0.000 0.731 7 C N 1.114 120.409 119.300 -0.008 0.000 2.411 7 C HA -0.084 4.409 4.460 0.055 0.000 0.279 7 C C 2.679 177.668 174.990 -0.002 0.000 1.288 7 C CA 2.490 61.504 59.018 -0.007 0.000 1.764 7 C CB -1.447 26.292 27.740 -0.001 0.000 1.974 7 C HN 0.745 nan 8.230 nan 0.000 0.498 8 T N -0.105 114.451 114.554 0.003 0.000 2.976 8 T HA 0.086 4.469 4.350 0.055 0.000 0.257 8 T C 1.164 175.866 174.700 0.003 0.000 1.051 8 T CA 1.272 63.375 62.100 0.005 0.000 1.141 8 T CB -0.057 68.816 68.868 0.009 0.000 0.881 8 T HN 0.798 nan 8.240 nan 0.000 0.461 9 S N -0.123 115.579 115.700 0.004 0.000 4.199 9 S HA 0.621 5.124 4.470 0.055 0.000 0.257 9 S C -0.968 173.632 174.600 -0.001 0.000 1.079 9 S CA -0.865 57.337 58.200 0.003 0.000 1.498 9 S CB 0.751 63.957 63.200 0.009 0.000 1.260 9 S HN 0.146 nan 8.310 nan 0.000 0.749 10 I N 1.374 121.945 120.570 0.002 0.000 2.521 10 I HA 0.323 4.526 4.170 0.055 0.000 0.277 10 I C 0.522 176.642 176.117 0.006 0.000 1.054 10 I CA -0.784 60.514 61.300 -0.003 0.000 1.117 10 I CB 1.106 39.104 38.000 -0.004 0.000 1.217 10 I HN 0.707 nan 8.210 nan 0.000 0.469 11 c N 2.572 121.172 118.600 0.000 0.000 2.299 11 c HA -0.187 4.416 4.570 0.055 0.000 0.274 11 c C 1.238 175.344 174.090 0.026 0.000 1.152 11 c CA 1.120 57.457 56.329 0.013 0.000 1.787 11 c CB -0.744 41.757 42.510 -0.016 0.000 1.958 11 c HN 0.958 nan 8.230 nan 0.000 0.424 12 S N -2.467 113.231 115.700 -0.003 0.000 2.996 12 S HA -0.089 4.414 4.470 0.055 0.000 0.849 12 S C -0.086 174.486 174.600 -0.048 0.000 0.950 12 S CA -0.138 58.047 58.200 -0.024 0.000 1.370 12 S CB -0.685 62.535 63.200 0.033 0.000 0.976 12 S HN 0.427 nan 8.310 nan 0.000 0.237 13 L N 1.507 122.636 121.223 -0.157 0.000 2.079 13 L HA -0.129 4.244 4.340 0.055 0.000 0.210 13 L C 1.868 178.693 176.870 -0.075 0.000 1.081 13 L CA 2.373 57.114 54.840 -0.165 0.000 0.752 13 L CB -1.167 40.732 42.059 -0.266 0.000 0.896 13 L HN 0.905 nan 8.230 nan 0.000 0.433 14 Y N -0.050 120.257 120.300 0.012 0.000 2.165 14 Y HA -0.237 4.334 4.550 0.036 0.000 0.286 14 Y C 2.801 178.721 175.900 0.033 0.000 1.155 14 Y CA 1.071 59.183 58.100 0.019 0.000 1.164 14 Y CB -0.750 37.720 38.460 0.016 0.000 0.978 14 Y HN 0.267 nan 8.280 nan 0.000 0.513 15 Q N -0.032 119.890 119.800 0.204 0.000 2.230 15 Q HA -0.061 4.312 4.340 0.055 0.000 0.202 15 Q C 2.354 178.447 176.000 0.156 0.000 0.963 15 Q CA 0.898 56.794 55.803 0.155 0.000 0.866 15 Q CB -0.432 28.384 28.738 0.130 0.000 0.931 15 Q HN 0.548 nan 8.270 nan 0.000 0.452 16 L N 0.304 121.581 121.223 0.089 0.000 2.141 16 L HA -0.130 4.243 4.340 0.055 0.000 0.209 16 L C 1.695 178.633 176.870 0.113 0.000 1.094 16 L CA 0.984 55.859 54.840 0.058 0.000 0.763 16 L CB -0.271 41.770 42.059 -0.030 0.000 0.908 16 L HN 0.193 nan 8.230 nan 0.000 0.437 17 E N -0.286 119.979 120.200 0.109 0.000 2.502 17 E HA -0.104 4.279 4.350 0.055 0.000 0.194 17 E C 1.421 178.087 176.600 0.111 0.000 1.062 17 E CA -0.036 56.429 56.400 0.107 0.000 0.867 17 E CB 0.031 29.800 29.700 0.114 0.000 0.888 17 E HN 0.332 nan 8.360 nan 0.000 0.510 18 N N -0.436 118.343 118.700 0.133 0.000 2.325 18 N HA -0.073 4.700 4.740 0.055 0.000 0.182 18 N C 0.654 176.234 175.510 0.118 0.000 1.088 18 N CA 0.476 53.589 53.050 0.105 0.000 0.879 18 N CB 0.308 38.856 38.487 0.102 0.000 0.983 18 N HN 0.190 nan 8.380 nan 0.000 0.471 19 Y N -0.499 119.815 120.300 0.023 0.000 2.462 19 Y HA 0.196 4.758 4.550 0.019 0.000 0.253 19 Y C 2.293 178.201 175.900 0.012 0.000 1.095 19 Y CA 0.022 58.132 58.100 0.016 0.000 1.283 19 Y CB -0.230 38.239 38.460 0.015 0.000 1.138 19 Y HN 0.123 nan 8.280 nan 0.000 0.522 20 C N 0.469 119.887 119.300 0.195 0.000 2.486 20 C HA 0.094 4.588 4.460 0.055 0.000 0.279 20 C C 0.997 176.028 174.990 0.069 0.000 1.302 20 C CA 0.685 59.775 59.018 0.121 0.000 1.720 20 C CB -1.312 26.477 27.740 0.081 0.000 2.030 20 C HN 0.410 nan 8.230 nan 0.000 0.490 21 N N 0.000 118.732 118.700 0.053 0.000 1.763 21 N HA 0.000 4.773 4.740 0.055 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667