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 2l5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIHMVYSKRS GKPRGYAFIE Y 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 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 1 R C 0.000 176.349 176.300 0.082 0.000 0.893 1 R CA 0.000 56.118 56.100 0.031 0.000 0.921 1 R CB 0.000 30.324 30.300 0.040 0.000 0.687 2 I N -2.337 118.282 120.570 0.082 0.000 2.693 2 I HA 0.467 4.747 4.170 0.183 0.000 0.303 2 I C -0.620 175.642 176.117 0.242 0.000 1.025 2 I CA -2.505 58.887 61.300 0.153 0.000 1.086 2 I CB 2.444 40.512 38.000 0.112 0.000 1.268 2 I HN 0.222 8.451 8.210 0.031 0.000 0.440 3 H N 4.771 123.978 119.070 0.227 0.000 2.276 3 H HA -0.224 4.497 4.556 0.275 0.000 0.307 3 H C -0.203 175.255 175.328 0.217 0.000 1.061 3 H CA 2.610 58.826 56.048 0.280 0.000 1.336 3 H CB 1.037 30.998 29.762 0.332 0.000 1.396 3 H HN 0.316 8.831 8.280 0.392 0.000 0.503 4 M N -4.590 115.167 119.600 0.262 0.000 2.630 4 M HA 0.111 4.570 4.480 -0.035 0.000 0.221 4 M C -1.592 174.718 176.300 0.016 0.000 2.115 4 M CA 0.185 55.482 55.300 -0.005 0.000 1.630 4 M CB 3.168 35.603 32.600 -0.275 0.000 1.514 4 M HN -0.546 8.021 8.290 0.461 0.000 0.782 5 V N -5.244 114.634 119.914 -0.061 0.000 3.572 5 V HA 0.257 4.443 4.120 0.111 0.000 0.245 5 V C -1.318 174.741 176.094 -0.059 0.000 0.932 5 V CA 0.341 62.647 62.300 0.009 0.000 1.085 5 V CB -0.209 31.610 31.823 -0.006 0.000 0.913 5 V HN -0.199 7.907 8.190 -0.140 0.000 0.505 6 Y N 6.642 126.971 120.300 0.049 0.000 2.226 6 Y HA 0.050 4.625 4.550 0.041 0.000 0.281 6 Y C 0.732 176.656 175.900 0.040 0.000 1.107 6 Y CA 1.595 59.725 58.100 0.050 0.000 1.109 6 Y CB 0.518 39.024 38.460 0.076 0.000 1.047 6 Y HN 0.078 8.544 8.280 0.311 0.000 0.494 7 S N -3.662 112.172 115.700 0.223 0.000 4.997 7 S HA 0.010 4.538 4.470 0.096 0.000 0.169 7 S C -0.924 173.736 174.600 0.100 0.000 1.122 7 S CA 0.132 58.408 58.200 0.127 0.000 1.305 7 S CB 1.118 64.385 63.200 0.111 0.000 1.806 7 S HN -0.242 8.246 8.310 0.298 0.000 0.547 8 K N 1.409 121.870 120.400 0.101 0.000 2.263 8 K HA 0.396 4.753 4.320 0.062 0.000 0.249 8 K C -0.531 176.108 176.600 0.065 0.000 1.076 8 K CA -0.722 55.608 56.287 0.071 0.000 0.884 8 K CB 1.228 33.762 32.500 0.057 0.000 1.394 8 K HN -0.544 7.780 8.250 0.123 0.000 0.476 9 R N -1.049 119.476 120.500 0.042 0.000 2.082 9 R HA -0.055 4.294 4.340 0.015 0.000 0.218 9 R C 1.033 177.331 176.300 -0.003 0.000 1.171 9 R CA 1.341 57.450 56.100 0.015 0.000 0.914 9 R CB 0.206 30.510 30.300 0.007 0.000 0.806 9 R HN 0.151 8.446 8.270 0.042 0.000 0.453 10 S N -0.719 114.999 115.700 0.029 0.000 2.414 10 S HA -0.097 4.428 4.470 0.091 0.000 0.290 10 S C -0.522 174.171 174.600 0.155 0.000 1.160 10 S CA 0.495 58.767 58.200 0.119 0.000 1.069 10 S CB 0.044 63.334 63.200 0.150 0.000 1.012 10 S HN -0.009 8.319 8.310 0.030 0.000 0.510 11 G N 4.085 113.012 108.800 0.212 0.000 4.740 11 G HA2 0.251 4.254 3.960 0.072 0.000 0.290 11 G HA3 0.251 4.240 3.960 0.049 0.000 0.290 11 G C -0.608 174.339 174.900 0.080 0.000 1.333 11 G CA -0.983 44.179 45.100 0.104 0.000 0.923 11 G HN 0.189 8.721 8.290 0.403 0.000 0.559 12 K N 2.223 122.651 120.400 0.046 0.000 2.413 12 K HA -0.427 3.641 4.320 -0.420 0.000 0.205 12 K C -1.450 175.036 176.600 -0.191 0.000 0.830 12 K CA 4.105 60.290 56.287 -0.171 0.000 0.991 12 K CB -1.405 30.996 32.500 -0.166 0.000 1.171 12 K HN 0.272 8.612 8.250 0.150 0.000 0.553 13 P HA -0.014 4.312 4.420 -0.157 0.000 0.212 13 P C 1.797 179.008 177.300 -0.149 0.000 1.171 13 P CA 1.749 64.771 63.100 -0.131 0.000 0.892 13 P CB 0.168 31.809 31.700 -0.097 0.000 0.769 14 R N -0.673 119.709 120.500 -0.197 0.000 2.062 14 R HA 0.002 4.148 4.340 -0.324 0.000 0.218 14 R C 1.766 177.554 176.300 -0.854 0.000 1.161 14 R CA 1.479 57.319 56.100 -0.434 0.000 0.994 14 R CB -0.981 29.126 30.300 -0.322 0.000 0.888 14 R HN -0.449 7.736 8.270 -0.142 0.000 0.442 15 G N -1.642 106.780 108.800 -0.630 0.000 2.708 15 G HA2 -0.149 3.585 3.960 -0.377 0.000 0.210 15 G HA3 -0.149 3.747 3.960 -0.108 0.000 0.210 15 G C -0.759 174.087 174.900 -0.091 0.000 1.141 15 G CA 0.774 45.686 45.100 -0.313 0.000 0.788 15 G HN -0.066 8.006 8.290 -0.363 0.000 0.531 16 Y N -0.122 120.046 120.300 -0.220 0.000 2.262 16 Y HA -0.103 4.402 4.550 -0.075 0.000 0.295 16 Y C 0.527 176.304 175.900 -0.204 0.000 1.121 16 Y CA 2.537 60.544 58.100 -0.155 0.000 1.144 16 Y CB 0.685 39.054 38.460 -0.151 0.000 1.043 16 Y HN -0.798 7.287 8.280 -0.124 0.121 0.528 17 A N -3.876 118.766 122.820 -0.297 0.000 2.259 17 A HA -0.197 3.783 4.320 -0.567 0.000 0.212 17 A C -0.554 176.632 177.584 -0.662 0.000 1.178 17 A CA 1.870 53.508 52.037 -0.664 0.000 0.734 17 A CB -0.825 17.678 19.000 -0.828 0.000 0.774 17 A HN 0.224 8.222 8.150 -0.252 0.000 0.481 18 F N -5.676 114.144 119.950 -0.217 0.000 3.146 18 F HA 0.011 4.633 4.527 0.159 0.000 0.395 18 F C -0.623 175.203 175.800 0.044 0.000 1.103 18 F CA -0.373 57.663 58.000 0.059 0.000 0.950 18 F CB 1.941 41.043 39.000 0.170 0.000 1.495 18 F HN -0.437 7.564 8.300 -0.201 0.179 0.521 19 I N 0.026 120.701 120.570 0.176 0.000 2.141 19 I HA -0.253 4.191 4.170 0.122 -0.201 0.236 19 I C 1.695 177.786 176.117 -0.043 0.000 1.071 19 I CA 2.730 64.079 61.300 0.082 0.000 1.345 19 I CB 0.283 38.334 38.000 0.086 0.000 1.066 19 I HN -0.611 7.662 8.210 0.105 0.000 0.406 20 E N -1.234 118.828 120.200 -0.230 0.000 2.127 20 E HA -0.064 4.156 4.350 -0.217 0.000 0.191 20 E C 0.497 176.834 176.600 -0.439 0.000 0.964 20 E CA 0.607 56.770 56.400 -0.394 0.000 0.832 20 E CB 0.776 30.075 29.700 -0.669 0.000 0.790 20 E HN -0.650 7.551 8.360 -0.264 0.000 0.465 21 Y N 0.000 119.879 120.300 -0.702 0.000 2.660 21 Y HA 0.000 4.342 4.550 -0.346 0.000 0.201 21 Y CA 0.000 57.834 58.100 -0.444 0.000 1.940 21 Y CB 0.000 38.189 38.460 -0.452 0.000 1.050 21 Y HN 0.000 7.852 8.280 -0.713 0.000 0.758