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 3i7k_1_B DATA FIRST_RESID 86 DATA SEQUENCE NFVSWHANRQ LGMP 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 86 N HA 0.000 nan 4.740 nan 0.000 0.220 86 N C 0.000 175.621 175.510 0.185 0.000 1.280 86 N CA 0.000 53.127 53.050 0.129 0.000 0.885 86 N CB 0.000 38.556 38.487 0.116 0.000 1.341 87 F N 3.294 123.291 119.950 0.079 0.000 2.115 87 F HA -0.186 4.342 4.527 0.000 0.000 0.300 87 F C 1.831 177.803 175.800 0.286 0.000 1.092 87 F CA 1.947 60.024 58.000 0.128 0.000 1.245 87 F CB 0.030 39.051 39.000 0.035 0.000 0.995 87 F HN 0.365 nan 8.300 nan 0.000 0.481 88 V N 0.040 120.112 119.914 0.263 0.000 2.343 88 V HA -0.292 3.828 4.120 0.000 0.000 0.247 88 V C 2.491 178.641 176.094 0.094 0.000 1.051 88 V CA 2.197 64.615 62.300 0.197 0.000 1.036 88 V CB -0.770 31.172 31.823 0.199 0.000 0.654 88 V HN 0.618 nan 8.190 nan 0.000 0.451 89 S N -2.167 113.587 115.700 0.090 0.000 2.524 89 S HA -0.134 4.336 4.470 0.000 0.000 0.216 89 S C 1.491 176.107 174.600 0.027 0.000 0.987 89 S CA 0.408 58.636 58.200 0.048 0.000 0.909 89 S CB -0.557 62.673 63.200 0.051 0.000 0.781 89 S HN 0.748 nan 8.310 nan 0.000 0.521 90 W N 2.303 123.509 121.300 -0.157 0.000 2.409 90 W HA -0.020 4.640 4.660 0.000 0.000 0.299 90 W C 2.181 178.555 176.519 -0.242 0.000 1.203 90 W CA 1.629 58.858 57.345 -0.194 0.000 1.298 90 W CB -0.668 28.650 29.460 -0.236 0.000 1.127 90 W HN 0.478 nan 8.180 nan 0.000 0.528 91 H N 0.153 119.038 119.070 -0.308 0.000 2.353 91 H HA -0.066 4.490 4.556 0.000 0.000 0.300 91 H C 2.206 177.323 175.328 -0.352 0.000 1.090 91 H CA 2.812 58.577 56.048 -0.472 0.000 1.327 91 H CB -0.451 29.133 29.762 -0.296 0.000 1.383 91 H HN 0.114 nan 8.280 nan 0.000 0.508 92 A N 0.277 122.986 122.820 -0.185 0.000 1.969 92 A HA -0.175 4.145 4.320 0.000 0.000 0.218 92 A C 2.164 179.594 177.584 -0.256 0.000 1.169 92 A CA 1.522 53.449 52.037 -0.182 0.000 0.635 92 A CB -0.327 18.635 19.000 -0.063 0.000 0.810 92 A HN 0.492 nan 8.150 nan 0.000 0.445 93 N N -0.177 118.354 118.700 -0.281 0.000 2.120 93 N HA -0.153 4.588 4.740 0.000 0.000 0.188 93 N C 1.791 177.069 175.510 -0.388 0.000 1.024 93 N CA 1.444 54.324 53.050 -0.282 0.000 0.852 93 N CB -0.464 37.875 38.487 -0.246 0.000 1.003 93 N HN 0.589 nan 8.380 nan 0.000 0.424 94 R N 1.003 121.126 120.500 -0.628 0.000 2.105 94 R HA -0.058 4.282 4.340 0.000 0.000 0.239 94 R C 1.662 177.690 176.300 -0.454 0.000 1.135 94 R CA 1.271 56.978 56.100 -0.655 0.000 0.967 94 R CB 0.055 29.734 30.300 -1.034 0.000 0.861 94 R HN 0.416 nan 8.270 nan 0.000 0.442 95 Q N -0.272 119.259 119.800 -0.448 0.000 2.378 95 Q HA -0.045 4.295 4.340 0.000 0.000 0.205 95 Q C 1.662 177.540 176.000 -0.205 0.000 0.954 95 Q CA 0.584 56.205 55.803 -0.304 0.000 0.901 95 Q CB 0.293 28.866 28.738 -0.275 0.000 0.981 95 Q HN 0.412 nan 8.270 nan 0.000 0.483 96 L N -0.546 120.554 121.223 -0.204 0.000 2.592 96 L HA 0.127 4.468 4.340 0.000 0.000 0.227 96 L C 1.103 177.893 176.870 -0.133 0.000 1.127 96 L CA 0.481 55.236 54.840 -0.143 0.000 0.884 96 L CB 0.003 41.985 42.059 -0.129 0.000 1.065 96 L HN 0.377 nan 8.230 nan 0.000 0.457 97 G N 0.834 109.533 108.800 -0.168 0.000 2.936 97 G HA2 -0.389 3.572 3.960 0.000 0.000 0.237 97 G HA3 -0.389 3.572 3.960 0.000 0.000 0.237 97 G C 0.312 175.098 174.900 -0.189 0.000 1.403 97 G CA 0.282 45.291 45.100 -0.152 0.000 1.011 97 G HN 0.084 nan 8.290 nan 0.000 0.568 98 M N 2.579 122.095 119.600 -0.140 0.000 2.516 98 M HA 0.370 4.851 4.480 0.000 0.000 0.259 98 M C -1.373 174.862 176.300 -0.108 0.000 1.146 98 M CA 0.535 55.754 55.300 -0.134 0.000 1.122 98 M CB -0.732 31.818 32.600 -0.083 0.000 1.341 98 M HN 0.405 nan 8.290 nan 0.000 0.478 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 99 P CB 0.000 31.666 31.700 -0.057 0.000 0.726