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 1lv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSMKLSFRAR AYGFRGPGPQ L 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 S HA 0.000 4.446 4.470 -0.039 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 S N 2.767 118.447 115.700 -0.034 0.000 2.605 2 S HA 0.234 4.747 4.470 -0.088 -0.096 0.279 2 S C -0.233 174.307 174.600 -0.100 0.000 1.166 2 S CA 0.133 58.295 58.200 -0.064 0.000 0.975 2 S CB 1.741 64.928 63.200 -0.023 0.000 1.111 2 S HN 0.210 8.482 8.310 -0.064 0.000 0.465 3 M N 0.281 119.780 119.600 -0.169 0.000 2.173 3 M HA -0.442 3.948 4.480 -0.150 0.000 0.197 3 M C -1.015 175.255 176.300 -0.050 0.000 0.296 3 M CA 1.528 56.758 55.300 -0.117 0.000 0.385 3 M CB -2.360 30.184 32.600 -0.093 0.000 1.141 3 M HN 0.207 8.215 8.290 -0.274 0.118 0.938 4 K N -0.404 119.980 120.400 -0.027 0.000 2.067 4 K HA -0.126 4.208 4.320 0.023 0.000 0.203 4 K C -0.338 176.291 176.600 0.048 0.000 1.048 4 K CA 0.871 57.177 56.287 0.032 0.000 0.954 4 K CB 0.196 32.748 32.500 0.087 0.000 0.737 4 K HN 0.253 8.430 8.250 -0.063 0.035 0.444 5 L N -2.584 118.678 121.223 0.064 0.000 3.468 5 L HA -0.319 4.073 4.340 0.086 0.000 0.537 5 L C -1.303 175.617 176.870 0.083 0.000 1.321 5 L CA 0.650 55.531 54.840 0.069 0.000 0.899 5 L CB -1.659 40.420 42.059 0.034 0.000 1.635 5 L HN -0.020 8.252 8.230 0.069 0.000 0.856 6 S N -0.733 115.047 115.700 0.132 0.000 2.479 6 S HA 0.137 4.646 4.470 0.065 0.000 0.169 6 S C -1.223 173.429 174.600 0.087 0.000 1.181 6 S CA -0.031 58.218 58.200 0.082 0.000 1.169 6 S CB 0.801 64.020 63.200 0.032 0.000 1.384 6 S HN -0.290 8.146 8.310 0.210 0.000 0.412 7 F N 2.332 122.289 119.950 0.010 0.000 2.754 7 F HA 0.253 4.790 4.527 0.017 0.000 0.320 7 F C -0.711 175.099 175.800 0.016 0.000 1.156 7 F CA -0.602 57.409 58.000 0.018 0.000 0.950 7 F CB 2.986 42.003 39.000 0.029 0.000 1.388 7 F HN -0.100 8.302 8.300 0.170 0.000 0.485 8 R N -0.303 120.353 120.500 0.259 0.000 2.057 8 R HA -0.133 4.248 4.340 0.069 0.000 0.229 8 R C 0.091 176.479 176.300 0.147 0.000 1.136 8 R CA 1.570 57.763 56.100 0.155 0.000 0.952 8 R CB -0.451 29.939 30.300 0.150 0.000 0.848 8 R HN 0.283 8.895 8.270 0.570 0.000 0.430 9 A N -3.275 119.644 122.820 0.165 0.000 2.710 9 A HA 0.167 4.772 4.320 0.475 0.000 0.253 9 A C 1.504 179.176 177.584 0.146 0.000 1.658 9 A CA -0.241 51.943 52.037 0.245 0.000 0.851 9 A CB 0.579 19.688 19.000 0.182 0.000 1.658 9 A HN -0.372 7.924 8.150 0.097 -0.088 0.585 10 R N -3.032 117.523 120.500 0.091 0.000 2.428 10 R HA 0.093 4.456 4.340 0.039 0.000 0.193 10 R C -0.490 175.742 176.300 -0.115 0.000 0.852 10 R CA 1.721 57.826 56.100 0.008 0.000 1.055 10 R CB 0.874 31.181 30.300 0.012 0.000 1.343 10 R HN 0.578 8.930 8.270 0.137 0.000 0.655 11 A N -3.002 119.660 122.820 -0.262 0.000 2.334 11 A HA 0.170 4.339 4.320 -0.253 0.000 0.184 11 A C 0.417 177.745 177.584 -0.428 0.000 1.594 11 A CA 0.216 52.008 52.037 -0.407 0.000 1.162 11 A CB 0.371 19.012 19.000 -0.600 0.000 1.426 11 A HN -0.040 7.981 8.150 -0.216 0.000 0.494 12 Y N -1.496 118.699 120.300 -0.175 0.000 2.231 12 Y HA -0.148 4.360 4.550 -0.069 0.000 0.294 12 Y C 1.072 176.805 175.900 -0.277 0.000 1.120 12 Y CA 0.969 58.964 58.100 -0.174 0.000 1.141 12 Y CB 0.164 38.540 38.460 -0.139 0.000 1.022 12 Y HN -0.367 7.789 8.280 -0.207 0.000 0.523 13 G N -2.323 106.200 108.800 -0.463 0.000 4.197 13 G HA2 -0.129 3.729 3.960 -0.169 0.000 0.197 13 G HA3 -0.129 3.581 3.960 -0.416 0.000 0.197 13 G C -1.372 173.192 174.900 -0.561 0.000 1.033 13 G CA 0.154 44.961 45.100 -0.490 0.000 0.876 13 G HN -0.266 7.741 8.290 -0.472 0.000 0.314 14 F N -0.775 119.216 119.950 0.068 0.000 2.872 14 F HA 0.393 4.943 4.527 0.039 0.000 0.365 14 F C -1.829 174.002 175.800 0.051 0.000 1.296 14 F CA -2.219 55.809 58.000 0.047 0.000 1.199 14 F CB -0.419 38.601 39.000 0.034 0.000 1.687 14 F HN -0.213 6.786 8.300 -2.168 0.000 0.604 15 R N 2.336 122.751 120.500 -0.142 0.000 2.393 15 R HA 0.186 4.441 4.340 -0.141 0.000 0.315 15 R C -0.212 176.088 176.300 -0.001 0.000 0.952 15 R CA -0.614 55.423 56.100 -0.105 0.000 0.842 15 R CB 1.341 31.581 30.300 -0.100 0.000 1.163 15 R HN 0.025 8.207 8.270 -0.147 0.000 0.450 16 G N 4.122 112.944 108.800 0.037 0.000 2.734 16 G HA2 -0.222 3.766 3.960 0.073 0.000 0.277 16 G HA3 -0.222 3.864 3.960 0.049 -0.097 0.277 16 G C -1.739 173.195 174.900 0.056 0.000 1.099 16 G CA -0.802 44.332 45.100 0.056 0.000 1.218 16 G HN 0.156 8.555 8.290 0.034 -0.088 0.554 17 P HA 0.072 4.536 4.420 0.074 0.000 0.276 17 P C -1.111 176.255 177.300 0.109 0.000 1.253 17 P CA -0.516 62.632 63.100 0.080 0.000 0.766 17 P CB 0.958 32.701 31.700 0.071 0.000 0.845 18 G N 3.309 112.159 108.800 0.084 0.000 3.678 18 G HA2 0.336 4.518 3.960 0.033 0.000 0.344 18 G HA3 0.336 4.298 3.960 0.004 0.000 0.344 18 G C -2.763 172.145 174.900 0.013 0.000 1.450 18 G CA -1.694 43.431 45.100 0.041 0.000 1.078 18 G HN 0.204 8.541 8.290 0.079 0.000 0.474 19 P HA -0.087 4.270 4.420 -0.171 -0.040 0.268 19 P C -1.388 175.750 177.300 -0.270 0.000 1.204 19 P CA -0.380 62.708 63.100 -0.020 0.000 0.768 19 P CB 0.958 32.703 31.700 0.076 0.000 0.842 20 Q N 0.362 119.514 119.800 -1.080 0.000 3.135 20 Q HA 0.251 4.316 4.340 -0.459 0.000 0.344 20 Q C -0.590 174.712 176.000 -1.164 0.000 1.321 20 Q CA -0.459 54.805 55.803 -0.898 0.000 1.050 20 Q CB -1.030 27.441 28.738 -0.445 0.000 1.498 20 Q HN 0.441 7.908 8.270 -1.339 0.000 0.503 21 L N 0.000 120.762 121.223 -0.769 0.000 2.949 21 L HA 0.000 4.175 4.340 -0.275 0.000 0.249 21 L CA 0.000 54.634 54.840 -0.343 0.000 0.813 21 L CB 0.000 41.766 42.059 -0.488 0.000 0.961 21 L HN 0.000 7.722 8.230 -0.670 0.106 0.502