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 2w84_1_B DATA FIRST_RESID 93 DATA SEQUENCE GVADLALSEN WAQEFLAAGD 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 93 G C 0.000 174.877 174.900 -0.039 0.000 0.946 93 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 94 V N 1.449 121.345 119.914 -0.029 0.000 2.229 94 V HA -0.360 3.745 4.120 -0.024 0.000 0.243 94 V C 1.663 177.741 176.094 -0.027 0.000 1.042 94 V CA 3.488 65.773 62.300 -0.024 0.000 1.000 94 V CB -0.170 31.644 31.823 -0.016 0.000 0.637 94 V HN 0.250 8.425 8.190 -0.025 0.000 0.446 95 A N -1.763 121.042 122.820 -0.025 0.000 2.019 95 A HA -0.342 3.969 4.320 -0.015 0.000 0.219 95 A C 1.456 179.011 177.584 -0.047 0.000 1.164 95 A CA 3.096 55.119 52.037 -0.023 0.000 0.644 95 A CB -1.282 17.710 19.000 -0.013 0.000 0.805 95 A HN 0.345 8.482 8.150 -0.022 0.000 0.449 96 D N -1.107 119.254 120.400 -0.064 0.000 2.123 96 D HA -0.239 4.322 4.640 -0.133 0.000 0.196 96 D C 2.063 178.288 176.300 -0.124 0.000 0.992 96 D CA 2.871 56.807 54.000 -0.107 0.000 0.833 96 D CB -0.228 40.514 40.800 -0.096 0.000 0.954 96 D HN 0.134 8.389 8.370 -0.052 0.085 0.455 97 L N -1.150 120.024 121.223 -0.083 0.000 2.044 97 L HA -0.301 3.986 4.340 -0.090 0.000 0.205 97 L C 2.008 178.842 176.870 -0.060 0.000 1.075 97 L CA 2.703 57.499 54.840 -0.072 0.000 0.747 97 L CB -0.244 41.787 42.059 -0.046 0.000 0.903 97 L HN -0.377 7.723 8.230 -0.064 0.090 0.435 98 A N -0.626 122.171 122.820 -0.038 0.000 1.933 98 A HA -0.139 4.491 4.320 -0.003 -0.312 0.218 98 A C 2.409 179.992 177.584 -0.002 0.000 1.175 98 A CA 2.622 54.653 52.037 -0.011 0.000 0.628 98 A CB -0.331 18.670 19.000 0.000 0.000 0.814 98 A HN -0.329 7.799 8.150 -0.037 0.000 0.444 99 L N -1.901 119.301 121.223 -0.035 0.000 2.056 99 L HA -0.257 4.135 4.340 0.088 0.000 0.207 99 L C 1.673 178.472 176.870 -0.119 0.000 1.078 99 L CA 2.695 57.518 54.840 -0.028 0.000 0.749 99 L CB -0.490 41.513 42.059 -0.094 0.000 0.901 99 L HN 0.263 8.341 8.230 -0.057 0.117 0.433 100 S N -1.069 114.491 115.700 -0.234 0.000 2.382 100 S HA -0.391 3.798 4.470 -0.468 0.000 0.228 100 S C 2.314 176.906 174.600 -0.013 0.000 1.027 100 S CA 3.890 61.945 58.200 -0.241 0.000 0.991 100 S CB -0.625 62.449 63.200 -0.210 0.000 0.823 100 S HN -0.529 7.578 8.310 -0.205 0.080 0.469 101 E N -0.077 120.132 120.200 0.015 0.000 2.110 101 E HA -0.365 4.017 4.350 0.053 0.000 0.193 101 E C 2.231 178.903 176.600 0.121 0.000 0.988 101 E CA 3.281 59.717 56.400 0.059 0.000 0.804 101 E CB -0.583 29.140 29.700 0.039 0.000 0.745 101 E HN -0.321 7.928 8.360 -0.017 0.101 0.458 102 N N 0.049 118.850 118.700 0.168 0.000 2.142 102 N HA -0.218 4.609 4.740 0.145 0.000 0.186 102 N C 1.646 177.331 175.510 0.292 0.000 1.023 102 N CA 3.048 56.226 53.050 0.213 0.000 0.852 102 N CB -0.096 38.531 38.487 0.232 0.000 0.998 102 N HN -0.788 7.573 8.380 0.147 0.107 0.424 103 W N -0.279 121.035 121.300 0.025 0.000 2.333 103 W HA -0.310 4.373 4.660 0.038 0.000 0.316 103 W C 1.886 178.442 176.519 0.061 0.000 1.215 103 W CA 3.479 60.841 57.345 0.029 0.000 1.278 103 W CB -0.866 28.590 29.460 -0.007 0.000 1.154 103 W HN -0.160 8.395 8.180 0.626 0.000 0.486 104 A N -2.827 120.169 122.820 0.295 0.000 1.902 104 A HA -0.383 4.080 4.320 0.238 0.000 0.217 104 A C 2.054 179.765 177.584 0.211 0.000 1.181 104 A CA 3.012 55.181 52.037 0.220 0.000 0.623 104 A CB -0.957 18.128 19.000 0.141 0.000 0.818 104 A HN 0.167 8.486 8.150 0.280 0.000 0.443 105 Q N -0.760 119.139 119.800 0.164 0.000 2.014 105 Q HA -0.411 3.988 4.340 0.100 0.000 0.207 105 Q C 2.298 178.364 176.000 0.112 0.000 0.993 105 Q CA 3.458 59.332 55.803 0.118 0.000 0.850 105 Q CB -0.152 28.643 28.738 0.095 0.000 0.916 105 Q HN -0.192 8.109 8.270 0.168 0.070 0.417 106 E N -1.588 118.683 120.200 0.118 0.000 2.077 106 E HA -0.325 4.053 4.350 0.047 0.000 0.193 106 E C 2.581 179.242 176.600 0.102 0.000 0.989 106 E CA 2.620 59.069 56.400 0.081 0.000 0.800 106 E CB -0.513 29.217 29.700 0.050 0.000 0.746 106 E HN -0.378 8.063 8.360 0.134 0.000 0.452 107 F N 1.230 121.190 119.950 0.016 0.000 2.146 107 F HA -0.307 4.218 4.527 -0.003 0.000 0.298 107 F C 1.177 176.988 175.800 0.018 0.000 1.096 107 F CA 3.410 61.419 58.000 0.015 0.000 1.275 107 F CB 0.544 39.567 39.000 0.037 0.000 1.008 107 F HN -0.625 7.860 8.300 0.308 0.000 0.480 108 L N -3.058 118.232 121.223 0.111 0.000 2.102 108 L HA -0.362 3.933 4.340 -0.074 0.000 0.202 108 L C 2.152 178.997 176.870 -0.041 0.000 1.076 108 L CA 2.508 57.359 54.840 0.018 0.000 0.761 108 L CB -0.353 41.772 42.059 0.111 0.000 0.921 108 L HN 0.036 8.401 8.230 0.225 0.000 0.444 109 A N -0.428 122.389 122.820 -0.006 0.000 1.858 109 A HA -0.267 4.046 4.320 -0.012 0.000 0.216 109 A C 1.375 178.932 177.584 -0.046 0.000 1.190 109 A CA 2.993 55.020 52.037 -0.015 0.000 0.617 109 A CB -0.495 18.508 19.000 0.006 0.000 0.827 109 A HN 0.356 8.525 8.150 0.032 0.000 0.443 110 A N -4.049 118.734 122.820 -0.061 0.000 2.218 110 A HA -0.105 4.179 4.320 -0.060 0.000 0.209 110 A C 1.264 178.767 177.584 -0.135 0.000 1.168 110 A CA 0.612 52.602 52.037 -0.078 0.000 0.804 110 A CB 0.006 18.970 19.000 -0.059 0.000 0.834 110 A HN -0.361 7.761 8.150 -0.047 0.000 0.482 111 G N -0.916 107.758 108.800 -0.210 0.000 2.456 111 G HA2 -0.168 3.636 3.960 -0.482 0.000 0.213 111 G HA3 -0.168 3.599 3.960 -0.322 0.000 0.213 111 G C -0.475 174.310 174.900 -0.192 0.000 1.215 111 G CA 0.710 45.623 45.100 -0.312 0.000 0.805 111 G HN -0.322 7.673 8.290 -0.190 0.181 0.537 112 D N 0.000 120.315 120.400 -0.142 0.000 0.000 112 D HA 0.000 4.592 4.640 -0.080 0.000 0.000 112 D CA 0.000 53.948 54.000 -0.087 0.000 0.000 112 D CB 0.000 40.755 40.800 -0.075 0.000 0.000 112 D HN 0.000 8.284 8.370 -0.143 0.000 0.000