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 2zpp_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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.147 45.100 0.079 0.000 0.502 2 I N -0.847 119.698 120.570 -0.042 0.000 2.248 2 I HA -0.406 3.711 4.170 -0.089 0.000 0.248 2 I C 0.078 176.131 176.117 -0.108 0.000 1.107 2 I CA 3.157 64.338 61.300 -0.198 0.000 1.373 2 I CB 0.441 38.053 38.000 -0.646 0.000 1.055 2 I HN 0.244 8.423 8.210 -0.051 0.000 0.418 3 V N -2.061 117.803 119.914 -0.082 0.000 2.427 3 V HA -0.361 3.723 4.120 -0.060 0.000 0.248 3 V C 2.212 178.293 176.094 -0.022 0.000 1.051 3 V CA 3.558 65.827 62.300 -0.051 0.000 1.048 3 V CB -1.169 30.630 31.823 -0.040 0.000 0.666 3 V HN -0.185 7.933 8.190 -0.080 0.024 0.456 4 E N -2.480 117.716 120.200 -0.006 0.000 2.427 4 E HA 0.018 4.370 4.350 0.003 0.000 0.196 4 E C 1.406 178.016 176.600 0.017 0.000 1.028 4 E CA 1.786 58.191 56.400 0.008 0.000 0.864 4 E CB -0.535 29.175 29.700 0.016 0.000 0.813 4 E HN -0.474 7.772 8.360 -0.006 0.111 0.514 5 Q N -3.240 116.573 119.800 0.022 0.000 2.402 5 Q HA 0.147 4.510 4.340 0.039 0.000 0.231 5 Q C 0.581 176.598 176.000 0.029 0.000 0.888 5 Q CA 1.017 56.844 55.803 0.040 0.000 0.938 5 Q CB 1.411 30.199 28.738 0.084 0.000 1.086 5 Q HN -0.554 7.541 8.270 0.011 0.182 0.543 6 c N -3.050 115.553 118.600 0.005 0.000 3.580 6 c HA 0.312 5.007 4.570 0.013 -0.118 0.337 6 c C 0.226 174.310 174.090 -0.011 0.000 1.412 6 c CA 0.452 56.780 56.329 -0.002 0.000 1.797 6 c CB -0.047 42.453 42.510 -0.017 0.000 2.470 6 c HN 0.327 8.551 8.230 -0.010 0.000 0.691 7 C N 1.993 121.284 119.300 -0.015 0.000 2.654 7 C HA 0.142 4.593 4.460 -0.014 0.000 0.288 7 C C 0.921 175.906 174.990 -0.007 0.000 1.578 7 C CA 1.298 60.307 59.018 -0.015 0.000 1.941 7 C CB 0.740 28.466 27.740 -0.022 0.000 1.856 7 C HN -0.004 8.110 8.230 -0.017 0.105 0.706 8 T N 0.514 115.065 114.554 -0.006 0.000 2.867 8 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 8 T C 0.439 175.139 174.700 0.001 0.000 1.057 8 T CA 2.053 64.151 62.100 -0.002 0.000 1.136 8 T CB 0.366 69.234 68.868 -0.001 0.000 0.874 8 T HN -0.089 8.146 8.240 -0.007 0.000 0.466 9 S N 0.017 115.719 115.700 0.004 0.000 2.689 9 S HA 0.195 4.668 4.470 0.005 0.000 0.306 9 S C -1.279 173.326 174.600 0.008 0.000 1.104 9 S CA -1.453 56.752 58.200 0.007 0.000 0.973 9 S CB 2.564 65.770 63.200 0.010 0.000 1.121 9 S HN -0.329 7.966 8.310 0.004 0.017 0.523 10 I N 0.026 120.602 120.570 0.010 0.000 2.588 10 I HA -0.107 4.069 4.170 0.009 0.000 0.283 10 I C 0.310 176.439 176.117 0.020 0.000 1.119 10 I CA 0.453 61.760 61.300 0.012 0.000 1.419 10 I CB 0.601 38.607 38.000 0.010 0.000 1.394 10 I HN -0.060 8.155 8.210 0.008 0.000 0.562 11 c N 7.307 125.920 118.600 0.022 0.000 2.480 11 c HA 0.089 4.816 4.570 0.045 -0.131 0.358 11 c C -0.378 173.739 174.090 0.046 0.000 1.309 11 c CA -0.616 55.735 56.329 0.036 0.000 2.465 11 c CB 0.823 43.349 42.510 0.027 0.000 2.379 11 c HN 0.114 8.354 8.230 0.016 0.000 0.642 12 S N 2.118 117.860 115.700 0.071 0.000 2.556 12 S HA 0.236 4.743 4.470 0.062 0.000 0.271 12 S C -0.575 174.090 174.600 0.109 0.000 1.135 12 S CA -0.409 57.841 58.200 0.083 0.000 0.858 12 S CB 2.506 65.760 63.200 0.090 0.000 1.114 12 S HN 0.499 8.860 8.310 0.085 0.000 0.468 13 L N 2.432 123.715 121.223 0.099 0.000 2.127 13 L HA -0.200 4.183 4.340 0.070 0.000 0.211 13 L C 0.504 177.444 176.870 0.117 0.000 1.089 13 L CA 2.604 57.497 54.840 0.090 0.000 0.757 13 L CB -0.396 41.705 42.059 0.069 0.000 0.899 13 L HN 0.434 8.714 8.230 0.083 0.000 0.434 14 Y N -2.527 117.789 120.300 0.027 0.000 2.165 14 Y HA -0.505 4.054 4.550 0.016 0.000 0.286 14 Y C 1.449 177.371 175.900 0.036 0.000 1.155 14 Y CA 3.219 61.332 58.100 0.023 0.000 1.164 14 Y CB -0.127 38.343 38.460 0.016 0.000 0.978 14 Y HN -0.077 8.339 8.280 0.254 0.016 0.513 15 Q N -2.572 117.405 119.800 0.295 0.000 2.049 15 Q HA -0.344 4.155 4.340 0.265 0.000 0.198 15 Q C 2.566 178.699 176.000 0.222 0.000 0.971 15 Q CA 2.692 58.646 55.803 0.253 0.000 0.833 15 Q CB -0.119 28.767 28.738 0.247 0.000 0.896 15 Q HN -0.727 7.639 8.270 0.303 0.086 0.434 16 L N -0.727 120.598 121.223 0.171 0.000 2.012 16 L HA -0.418 4.058 4.340 0.226 0.000 0.210 16 L C 2.678 179.631 176.870 0.139 0.000 1.073 16 L CA 3.178 58.118 54.840 0.167 0.000 0.748 16 L CB -0.150 41.961 42.059 0.086 0.000 0.891 16 L HN -0.256 8.059 8.230 0.142 0.000 0.431 17 E N -2.259 117.959 120.200 0.030 0.000 2.204 17 E HA -0.297 4.051 4.350 -0.003 0.000 0.195 17 E C 2.625 179.169 176.600 -0.093 0.000 0.990 17 E CA 2.587 58.965 56.400 -0.036 0.000 0.821 17 E CB -0.545 29.102 29.700 -0.088 0.000 0.750 17 E HN -0.285 8.086 8.360 0.019 0.000 0.477 18 N N -1.120 117.487 118.700 -0.155 0.000 2.289 18 N HA -0.217 4.352 4.740 -0.285 0.000 0.184 18 N C 0.587 175.876 175.510 -0.368 0.000 1.016 18 N CA 1.955 54.821 53.050 -0.306 0.000 0.872 18 N CB -0.123 38.122 38.487 -0.403 0.000 0.973 18 N HN -0.582 7.595 8.380 -0.106 0.140 0.433 19 Y N -3.721 116.554 120.300 -0.042 0.000 2.466 19 Y HA -0.092 4.444 4.550 -0.023 0.000 0.272 19 Y C -0.310 175.575 175.900 -0.025 0.000 1.169 19 Y CA 0.206 58.290 58.100 -0.026 0.000 1.285 19 Y CB -0.361 38.090 38.460 -0.014 0.000 1.078 19 Y HN -0.591 7.612 8.280 0.121 0.149 0.523 20 C N 0.535 119.865 119.300 0.050 0.000 2.466 20 C HA 0.018 4.506 4.460 0.046 0.000 0.379 20 C C -0.335 174.653 174.990 -0.004 0.000 1.251 20 C CA -0.428 58.605 59.018 0.026 0.000 2.263 20 C CB 0.010 27.754 27.740 0.006 0.000 2.511 20 C HN -0.485 7.565 8.230 0.009 0.186 0.573 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 21 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 21 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 21 N HN 0.000 8.386 8.380 0.010 0.000 0.667