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 2p5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGRVDIHVWD GVYIRGR 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 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 1 L C 0.000 176.866 176.870 -0.007 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2 G N 0.449 109.247 108.800 -0.005 0.000 2.461 2 G HA2 0.390 4.347 3.960 -0.005 0.000 0.329 2 G HA3 0.390 4.350 3.960 -0.001 0.000 0.329 2 G C -1.163 173.735 174.900 -0.003 0.000 1.170 2 G CA -0.706 44.392 45.100 -0.004 0.000 0.935 2 G HN -0.291 7.996 8.290 -0.004 0.000 0.492 3 R N -0.367 120.132 120.500 -0.001 0.000 2.869 3 R HA 0.165 4.505 4.340 0.001 0.000 0.263 3 R C -0.318 175.989 176.300 0.011 0.000 1.066 3 R CA -0.861 55.240 56.100 0.002 0.000 0.960 3 R CB 2.453 32.752 30.300 -0.003 0.000 1.221 3 R HN -0.038 8.231 8.270 -0.001 0.000 0.474 4 V N 4.154 124.079 119.914 0.018 0.000 2.412 4 V HA 0.081 4.220 4.120 0.032 0.000 0.270 4 V C -1.233 174.894 176.094 0.055 0.000 1.169 4 V CA -0.379 61.941 62.300 0.033 0.000 1.319 4 V CB -0.512 31.329 31.823 0.030 0.000 1.467 4 V HN 0.453 8.651 8.190 0.014 0.000 0.535 5 D N -0.270 120.162 120.400 0.053 0.000 10.847 5 D HA -0.254 4.415 4.640 0.049 0.000 0.350 5 D C -1.237 175.115 176.300 0.087 0.000 3.129 5 D CA 1.038 55.085 54.000 0.079 0.000 2.659 5 D CB 0.199 41.081 40.800 0.137 0.000 1.194 5 D HN -0.227 8.112 8.370 0.034 0.052 0.939 6 I N 0.334 120.952 120.570 0.079 0.000 2.437 6 I HA 0.138 4.364 4.170 0.094 0.000 0.298 6 I C 0.373 176.630 176.117 0.233 0.000 0.984 6 I CA -0.308 61.052 61.300 0.099 0.000 1.214 6 I CB 1.593 39.596 38.000 0.005 0.000 1.365 6 I HN 0.088 8.322 8.210 0.040 0.000 0.469 7 H N 5.948 125.075 119.070 0.095 0.000 2.253 7 H HA -0.185 4.455 4.556 0.140 0.000 0.296 7 H C -0.145 175.335 175.328 0.254 0.000 1.074 7 H CA 2.096 58.219 56.048 0.125 0.000 1.263 7 H CB 0.001 29.779 29.762 0.028 0.000 1.363 7 H HN 0.228 8.665 8.280 0.260 0.000 0.489 8 V N -4.567 115.531 119.914 0.307 0.000 3.139 8 V HA -0.104 4.258 4.120 0.403 0.000 0.307 8 V C -0.879 175.402 176.094 0.312 0.000 1.095 8 V CA -0.609 61.873 62.300 0.302 0.000 1.160 8 V CB 0.424 32.361 31.823 0.189 0.000 1.003 8 V HN -0.401 7.952 8.190 0.272 0.000 0.489 9 W N 4.467 125.822 121.300 0.092 0.000 3.042 9 W HA 0.054 4.739 4.660 0.042 0.000 0.337 9 W C -0.950 175.575 176.519 0.010 0.000 1.086 9 W CA -0.177 57.190 57.345 0.036 0.000 1.236 9 W CB 1.898 31.360 29.460 0.003 0.000 1.381 9 W HN -0.051 8.231 8.180 0.347 0.106 0.472 10 D N 4.555 124.982 120.400 0.046 0.000 2.945 10 D HA -0.360 4.279 4.640 -0.001 0.000 0.225 10 D C 0.310 176.645 176.300 0.058 0.000 1.158 10 D CA 0.704 54.754 54.000 0.082 0.000 0.805 10 D CB -0.176 40.750 40.800 0.210 0.000 1.098 10 D HN 0.559 8.754 8.370 -0.292 0.000 0.426 11 G N -2.547 106.275 108.800 0.036 0.000 2.850 11 G HA2 -0.291 3.681 3.960 0.020 0.000 0.207 11 G HA3 -0.291 3.692 3.960 0.038 0.000 0.207 11 G C -1.430 173.514 174.900 0.073 0.000 1.302 11 G CA -0.156 44.968 45.100 0.040 0.000 0.832 11 G HN 0.006 8.275 8.290 0.008 0.026 0.543 12 V N -1.350 118.624 119.914 0.100 0.000 2.841 12 V HA 0.305 4.509 4.120 0.140 0.000 0.310 12 V C -1.797 174.398 176.094 0.168 0.000 1.090 12 V CA -2.031 60.346 62.300 0.128 0.000 0.930 12 V CB 2.594 34.473 31.823 0.094 0.000 1.014 12 V HN -0.762 7.425 8.190 0.097 0.061 0.425 13 Y N 4.605 124.955 120.300 0.082 0.000 2.650 13 Y HA -0.167 4.447 4.550 0.107 0.000 0.342 13 Y C -0.119 175.804 175.900 0.037 0.000 1.110 13 Y CA 0.361 58.502 58.100 0.069 0.000 1.438 13 Y CB -0.227 38.254 38.460 0.036 0.000 1.181 13 Y HN 0.016 8.477 8.280 0.303 0.000 0.526 14 I N 7.327 127.663 120.570 -0.390 0.000 2.872 14 I HA -0.263 3.832 4.170 -0.126 0.000 0.291 14 I C -0.375 175.536 176.117 -0.343 0.000 1.216 14 I CA 0.359 61.477 61.300 -0.303 0.000 1.424 14 I CB 0.597 38.426 38.000 -0.286 0.000 1.351 14 I HN 0.020 7.991 8.210 -0.398 0.000 0.592 15 R N 5.135 125.573 120.500 -0.104 0.000 2.594 15 R HA -0.141 4.256 4.340 0.096 0.000 0.272 15 R C 0.736 177.007 176.300 -0.049 0.000 1.074 15 R CA 0.683 56.779 56.100 -0.007 0.000 1.105 15 R CB 0.890 31.202 30.300 0.020 0.000 1.008 15 R HN 0.047 8.275 8.270 -0.070 0.000 0.472 16 G N 4.608 113.420 108.800 0.021 0.000 2.793 16 G HA2 -0.425 3.555 3.960 0.034 0.000 0.334 16 G HA3 -0.425 3.526 3.960 -0.014 0.000 0.334 16 G C -0.212 174.654 174.900 -0.056 0.000 1.186 16 G CA 1.031 46.131 45.100 -0.000 0.000 0.960 16 G HN 0.227 8.570 8.290 0.089 0.000 0.562 17 R N 0.000 120.445 120.500 -0.091 0.000 0.000 17 R HA 0.000 4.268 4.340 -0.119 0.000 0.000 17 R CA 0.000 56.023 56.100 -0.128 0.000 0.000 17 R CB 0.000 30.243 30.300 -0.096 0.000 0.000 17 R HN 0.000 8.226 8.270 -0.074 0.000 0.000