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 1wo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWcFRVcYRG IcYRRcR 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 K HA 0.000 3.493 4.320 -1.379 0.000 0.191 1 K C 0.000 176.309 176.600 -0.484 0.000 0.988 1 K CA 0.000 55.750 56.287 -0.894 0.000 0.838 1 K CB 0.000 32.268 32.500 -0.387 0.000 1.064 2 W N 0.361 121.680 121.300 0.031 0.000 3.800 2 W HA 0.449 5.134 4.660 0.043 0.000 0.299 2 W C -1.008 175.542 176.519 0.053 0.000 1.231 2 W CA -0.276 57.091 57.345 0.037 0.000 1.232 2 W CB -0.009 29.465 29.460 0.022 0.000 1.291 2 W HN -0.041 7.610 8.180 -0.881 0.000 0.514 3 c N 1.508 120.271 118.600 0.273 0.000 2.646 3 c HA 0.416 5.126 4.570 0.234 0.000 0.428 3 c C -1.078 173.197 174.090 0.309 0.000 1.492 3 c CA 0.442 56.916 56.329 0.242 0.000 2.538 3 c CB 1.841 44.454 42.510 0.170 0.000 2.609 3 c HN 0.384 8.769 8.230 0.258 0.000 0.594 4 F N 3.037 123.050 119.950 0.106 0.000 2.745 4 F HA 0.180 4.752 4.527 0.075 0.000 0.343 4 F C -2.861 172.999 175.800 0.099 0.000 1.196 4 F CA 0.293 58.342 58.000 0.082 0.000 1.021 4 F CB 2.806 41.836 39.000 0.049 0.000 1.297 4 F HN -0.452 8.041 8.300 0.323 0.000 0.486 5 R N 7.931 128.276 120.500 -0.259 0.000 2.439 5 R HA 0.711 5.320 4.340 0.037 -0.247 0.310 5 R C -1.576 174.578 176.300 -0.243 0.000 0.955 5 R CA -1.294 54.736 56.100 -0.117 0.000 0.853 5 R CB 1.608 31.895 30.300 -0.021 0.000 1.171 5 R HN 0.197 8.254 8.270 -0.355 0.000 0.449 6 V N 6.256 126.117 119.914 -0.089 0.000 3.093 6 V HA 0.421 4.442 4.120 -0.165 0.000 0.320 6 V C -1.744 174.392 176.094 0.070 0.000 1.093 6 V CA -1.258 61.011 62.300 -0.052 0.000 1.016 6 V CB 3.742 35.592 31.823 0.044 0.000 1.096 6 V HN 0.034 8.172 8.190 0.089 0.105 0.452 7 c N 1.105 119.755 118.600 0.084 0.000 2.752 7 c HA 0.382 5.164 4.570 0.129 -0.135 0.360 7 c C -1.455 172.765 174.090 0.217 0.000 1.081 7 c CA -0.668 55.733 56.329 0.120 0.000 1.272 7 c CB 1.415 43.957 42.510 0.054 0.000 1.754 7 c HN 0.193 8.461 8.230 0.062 0.000 0.483 8 Y N 5.476 125.801 120.300 0.041 0.000 2.773 8 Y HA 0.429 4.997 4.550 0.029 0.000 0.323 8 Y C 0.208 176.121 175.900 0.021 0.000 1.183 8 Y CA -1.265 56.857 58.100 0.036 0.000 1.144 8 Y CB 2.560 41.057 38.460 0.062 0.000 1.340 8 Y HN 0.798 9.101 8.280 0.246 0.125 0.531 9 R N 0.955 120.981 120.500 -0.790 0.000 2.365 9 R HA -0.297 3.779 4.340 -0.441 0.000 0.230 9 R C -0.324 175.856 176.300 -0.199 0.000 1.047 9 R CA 2.624 58.419 56.100 -0.508 0.000 0.825 9 R CB -1.201 28.756 30.300 -0.571 0.000 0.972 9 R HN 0.572 7.573 8.270 -2.115 0.000 0.396 10 G N -4.027 104.703 108.800 -0.118 0.000 5.252 10 G HA2 0.139 4.072 3.960 -0.045 0.000 0.214 10 G HA3 0.139 4.067 3.960 -0.053 0.000 0.214 10 G C -1.996 172.899 174.900 -0.009 0.000 0.817 10 G CA -0.053 45.017 45.100 -0.050 0.000 0.715 10 G HN -0.105 8.118 8.290 -0.115 -0.002 0.480 11 I N 0.106 120.695 120.570 0.031 0.000 2.710 11 I HA 0.296 4.461 4.170 -0.008 0.000 0.290 11 I C -2.416 173.740 176.117 0.065 0.000 1.318 11 I CA -0.439 60.880 61.300 0.033 0.000 1.045 11 I CB 3.486 41.520 38.000 0.057 0.000 1.307 11 I HN -0.243 7.890 8.210 0.049 0.106 0.424 12 c N 7.186 125.786 118.600 0.001 0.000 2.710 12 c HA 0.344 5.068 4.570 0.121 -0.082 0.367 12 c C -1.528 172.543 174.090 -0.032 0.000 1.315 12 c CA -1.727 54.627 56.329 0.043 0.000 1.764 12 c CB 2.685 45.210 42.510 0.025 0.000 2.182 12 c HN 0.117 8.321 8.230 -0.044 0.000 0.491 13 Y N 0.309 120.635 120.300 0.043 0.000 2.553 13 Y HA 0.188 4.778 4.550 0.067 0.000 0.347 13 Y C -1.798 174.144 175.900 0.071 0.000 1.019 13 Y CA -0.697 57.443 58.100 0.066 0.000 1.032 13 Y CB 4.888 43.404 38.460 0.093 0.000 1.284 13 Y HN 0.936 9.223 8.280 0.192 0.108 0.466 14 R N 2.678 123.366 120.500 0.313 0.000 2.518 14 R HA 0.448 5.056 4.340 0.218 -0.137 0.296 14 R C -1.658 174.792 176.300 0.249 0.000 1.080 14 R CA -0.904 55.333 56.100 0.228 0.000 0.922 14 R CB 1.793 32.175 30.300 0.136 0.000 1.184 14 R HN 0.217 8.701 8.270 0.356 0.000 0.445 15 R N 5.055 125.718 120.500 0.271 0.000 2.574 15 R HA 0.308 4.744 4.340 0.160 0.000 0.288 15 R C -2.437 173.968 176.300 0.174 0.000 1.004 15 R CA -0.506 55.716 56.100 0.203 0.000 0.895 15 R CB 3.516 33.934 30.300 0.196 0.000 1.191 15 R HN 0.433 8.892 8.270 0.316 0.000 0.444 16 c N 2.454 121.118 118.600 0.105 0.000 2.529 16 c HA 0.443 5.079 4.570 0.109 0.000 0.329 16 c C -0.779 173.334 174.090 0.037 0.000 1.194 16 c CA -0.878 55.498 56.329 0.078 0.000 1.779 16 c CB 2.004 44.543 42.510 0.048 0.000 2.322 16 c HN 0.409 8.691 8.230 0.086 0.000 0.500 17 R N 0.000 120.515 120.500 0.026 0.000 0.000 17 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 17 R CA 0.000 56.101 56.100 0.002 0.000 0.000 17 R CB 0.000 30.294 30.300 -0.009 0.000 0.000 17 R HN 0.000 8.293 8.270 0.039 0.000 0.000