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 1hvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFcRcLcRRG VcRcIcTR 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 4.083 3.960 0.205 0.000 0.244 1 G C 0.000 175.050 174.900 0.250 0.000 0.946 1 G CA 0.000 45.161 45.100 0.103 0.000 0.502 2 F N -3.101 116.849 119.950 -0.000 0.000 2.639 2 F HA 0.454 4.981 4.527 -0.000 0.000 0.326 2 F C -3.487 172.313 175.800 -0.000 0.000 1.150 2 F CA -1.635 56.365 58.000 -0.000 0.000 1.057 2 F CB 0.588 39.588 39.000 -0.000 0.000 1.300 2 F HN -0.255 7.647 8.300 -0.469 0.116 0.486 3 c N 5.654 124.298 118.600 0.073 0.000 2.647 3 c HA 0.789 5.467 4.570 -0.045 -0.134 0.273 3 c C -0.864 173.266 174.090 0.065 0.000 1.088 3 c CA -0.797 55.540 56.329 0.012 0.000 1.529 3 c CB -0.483 42.015 42.510 -0.020 0.000 1.810 3 c HN 0.547 8.845 8.230 0.114 0.000 0.422 4 R N 1.851 122.414 120.500 0.105 0.000 3.015 4 R HA 0.260 4.635 4.340 0.058 0.000 0.258 4 R C -1.793 174.555 176.300 0.081 0.000 1.172 4 R CA -2.008 54.145 56.100 0.088 0.000 1.003 4 R CB 3.038 33.397 30.300 0.099 0.000 1.326 4 R HN 0.129 8.482 8.270 0.138 0.000 0.449 5 c N 2.119 120.756 118.600 0.062 0.000 2.252 5 c HA 0.179 4.778 4.570 0.047 0.000 0.342 5 c C -0.255 173.871 174.090 0.060 0.000 1.110 5 c CA -0.157 56.202 56.329 0.050 0.000 1.581 5 c CB -1.589 40.940 42.510 0.032 0.000 2.087 5 c HN 0.259 8.521 8.230 0.054 0.000 0.500 6 L N 6.293 127.564 121.223 0.080 0.000 2.448 6 L HA 0.047 4.433 4.340 0.077 0.000 0.278 6 L C -0.689 176.211 176.870 0.050 0.000 1.201 6 L CA -1.313 53.578 54.840 0.085 0.000 1.036 6 L CB -2.204 39.937 42.059 0.136 0.000 1.325 6 L HN 0.411 8.619 8.230 0.082 0.072 0.441 7 c N 5.401 124.020 118.600 0.032 0.000 2.303 7 c HA 0.083 4.667 4.570 0.023 0.000 0.341 7 c C -0.363 173.736 174.090 0.015 0.000 1.244 7 c CA -0.239 56.102 56.329 0.021 0.000 1.765 7 c CB -1.077 41.442 42.510 0.015 0.000 2.379 7 c HN 0.098 8.325 8.230 0.030 0.021 0.530 8 R N 4.827 125.336 120.500 0.015 0.000 2.668 8 R HA 0.232 4.576 4.340 0.007 0.000 0.279 8 R C -0.411 175.894 176.300 0.008 0.000 0.976 8 R CA -1.470 54.636 56.100 0.011 0.000 0.978 8 R CB 3.130 33.439 30.300 0.014 0.000 1.133 8 R HN 0.640 8.812 8.270 0.018 0.109 0.484 9 R N 3.810 124.312 120.500 0.004 0.000 3.097 9 R HA -0.243 4.099 4.340 0.003 0.000 0.212 9 R C 0.108 176.410 176.300 0.004 0.000 1.651 9 R CA 0.948 57.050 56.100 0.003 0.000 1.134 9 R CB -2.245 28.056 30.300 0.001 0.000 1.241 9 R HN 0.504 8.776 8.270 0.003 0.000 0.640 10 G N 2.609 111.413 108.800 0.006 0.000 2.813 10 G HA2 -0.203 3.760 3.960 0.005 0.000 0.194 10 G HA3 -0.203 3.760 3.960 0.005 0.000 0.194 10 G C -1.749 173.156 174.900 0.007 0.000 1.010 10 G CA -0.081 45.022 45.100 0.006 0.000 0.771 10 G HN 0.469 8.735 8.290 0.006 0.028 0.485 11 V N -3.029 116.890 119.914 0.009 0.000 2.711 11 V HA 0.354 4.480 4.120 0.010 0.000 0.304 11 V C -1.692 174.411 176.094 0.015 0.000 1.097 11 V CA -1.250 61.057 62.300 0.011 0.000 0.906 11 V CB 2.264 34.095 31.823 0.012 0.000 1.015 11 V HN -0.326 7.751 8.190 0.010 0.119 0.427 12 c N 6.384 124.992 118.600 0.014 0.000 2.303 12 c HA 0.352 5.061 4.570 0.021 -0.127 0.326 12 c C -0.380 173.722 174.090 0.020 0.000 1.285 12 c CA -0.549 55.791 56.329 0.018 0.000 1.675 12 c CB 0.276 42.795 42.510 0.015 0.000 2.289 12 c HN 0.603 8.841 8.230 0.012 0.000 0.512 13 R N 5.153 125.669 120.500 0.028 0.000 2.412 13 R HA 0.303 4.655 4.340 0.020 0.000 0.304 13 R C -1.560 174.760 176.300 0.034 0.000 1.066 13 R CA -2.029 54.088 56.100 0.028 0.000 0.923 13 R CB 0.883 31.201 30.300 0.030 0.000 1.156 13 R HN 0.825 8.991 8.270 0.034 0.125 0.513 14 c N 5.349 123.964 118.600 0.024 0.000 2.192 14 c HA 0.468 5.260 4.570 0.038 -0.199 0.337 14 c C 0.381 174.478 174.090 0.012 0.000 1.103 14 c CA -0.484 55.859 56.329 0.025 0.000 1.581 14 c CB -2.172 40.349 42.510 0.020 0.000 2.070 14 c HN 0.703 8.944 8.230 0.019 0.000 0.485 15 I N 0.869 121.444 120.570 0.008 0.000 3.516 15 I HA 0.421 4.581 4.170 -0.016 0.000 0.307 15 I C -2.393 173.696 176.117 -0.046 0.000 1.157 15 I CA -2.286 59.003 61.300 -0.019 0.000 0.983 15 I CB 1.874 39.858 38.000 -0.028 0.000 1.351 15 I HN -0.205 8.019 8.210 0.023 0.000 0.484 16 c N 1.171 119.725 118.600 -0.076 0.000 2.271 16 c HA 0.283 4.784 4.570 -0.114 0.000 0.323 16 c C -0.588 173.387 174.090 -0.192 0.000 1.245 16 c CA -0.576 55.684 56.329 -0.114 0.000 1.548 16 c CB -0.604 41.861 42.510 -0.076 0.000 2.214 16 c HN 0.027 8.217 8.230 -0.065 0.000 0.477 17 T N 6.866 121.207 114.554 -0.355 0.000 2.856 17 T HA 0.420 4.580 4.350 -0.317 0.000 0.283 17 T C -0.600 173.823 174.700 -0.461 0.000 1.008 17 T CA -1.656 60.143 62.100 -0.500 0.000 0.997 17 T CB 1.917 70.220 68.868 -0.940 0.000 0.992 17 T HN 0.483 8.490 8.240 -0.390 0.000 0.454 18 R N 0.000 120.331 120.500 -0.281 0.000 0.000 18 R HA 0.000 4.231 4.340 -0.126 0.033 0.000 18 R CA 0.000 56.005 56.100 -0.159 0.000 0.000 18 R CB 0.000 30.248 30.300 -0.087 0.000 0.000 18 R HN 0.000 8.129 8.270 -0.234 0.000 0.000