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 2o5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARRKWQKTGH AVRAIGRLS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.116 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 R N 0.368 120.956 120.500 0.147 0.000 2.081 2 R HA -0.062 4.264 4.340 -0.023 0.000 0.235 2 R C 2.082 178.473 176.300 0.151 0.000 1.131 2 R CA 1.638 57.849 56.100 0.186 0.000 0.960 2 R CB -0.196 30.168 30.300 0.106 0.000 0.856 2 R HN 0.371 nan 8.270 nan 0.000 0.436 3 R N 0.589 121.141 120.500 0.088 0.000 2.115 3 R HA -0.108 4.218 4.340 -0.023 0.000 0.230 3 R C 2.127 178.463 176.300 0.059 0.000 1.111 3 R CA 1.182 57.323 56.100 0.069 0.000 0.976 3 R CB -0.301 30.028 30.300 0.048 0.000 0.870 3 R HN 0.100 nan 8.270 nan 0.000 0.445 4 K N -0.026 120.386 120.400 0.021 0.000 2.057 4 K HA -0.129 4.177 4.320 -0.023 0.000 0.206 4 K C 1.864 178.446 176.600 -0.031 0.000 1.050 4 K CA 1.306 57.561 56.287 -0.053 0.000 0.935 4 K CB -0.333 32.072 32.500 -0.158 0.000 0.715 4 K HN 0.161 nan 8.250 nan 0.000 0.439 5 W N 1.095 122.379 121.300 -0.027 0.000 2.338 5 W HA -0.195 4.463 4.660 -0.002 0.000 0.304 5 W C 2.303 178.775 176.519 -0.079 0.000 1.212 5 W CA 1.034 58.353 57.345 -0.043 0.000 1.264 5 W CB -0.072 29.363 29.460 -0.041 0.000 1.142 5 W HN 0.223 nan 8.180 nan 0.000 0.512 6 Q N 0.211 120.103 119.800 0.153 0.000 2.124 6 Q HA -0.229 4.097 4.340 -0.023 0.000 0.202 6 Q C 2.157 178.105 176.000 -0.087 0.000 0.977 6 Q CA 1.485 57.253 55.803 -0.058 0.000 0.850 6 Q CB -0.326 28.389 28.738 -0.039 0.000 0.901 6 Q HN 0.255 nan 8.270 nan 0.000 0.429 7 K N -0.047 120.384 120.400 0.051 0.000 2.057 7 K HA -0.134 4.172 4.320 -0.023 0.000 0.207 7 K C 1.932 178.580 176.600 0.080 0.000 1.049 7 K CA 1.616 57.962 56.287 0.098 0.000 0.931 7 K CB 0.066 32.606 32.500 0.066 0.000 0.714 7 K HN 0.123 nan 8.250 nan 0.000 0.440 8 T N -0.147 114.441 114.554 0.056 0.000 2.708 8 T HA -0.097 4.239 4.350 -0.023 0.000 0.266 8 T C 1.779 176.527 174.700 0.080 0.000 1.037 8 T CA 1.394 63.532 62.100 0.065 0.000 1.146 8 T CB -0.547 68.360 68.868 0.065 0.000 0.865 8 T HN 0.508 nan 8.240 nan 0.000 0.435 9 G N 0.431 109.267 108.800 0.061 0.000 2.422 9 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.218 9 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.218 9 G C 1.232 176.144 174.900 0.020 0.000 1.146 9 G CA 0.753 45.858 45.100 0.009 0.000 0.769 9 G HN 0.602 nan 8.290 nan 0.000 0.547 10 H N 0.231 119.334 119.070 0.055 0.000 2.423 10 H HA 0.135 4.678 4.556 -0.021 0.000 0.297 10 H C 2.909 178.255 175.328 0.031 0.000 1.075 10 H CA 0.556 56.626 56.048 0.037 0.000 1.342 10 H CB 0.193 29.974 29.762 0.033 0.000 1.395 10 H HN 0.436 nan 8.280 nan 0.000 0.530 11 A N 0.469 123.380 122.820 0.150 0.000 1.877 11 A HA -0.142 4.164 4.320 -0.023 0.000 0.216 11 A C 2.551 180.178 177.584 0.072 0.000 1.186 11 A CA 1.523 53.613 52.037 0.089 0.000 0.620 11 A CB -0.786 18.252 19.000 0.063 0.000 0.822 11 A HN 0.215 nan 8.150 nan 0.000 0.443 12 V N -0.021 119.935 119.914 0.070 0.000 2.295 12 V HA -0.261 3.845 4.120 -0.023 0.000 0.246 12 V C 2.653 178.781 176.094 0.056 0.000 1.049 12 V CA 2.339 64.673 62.300 0.056 0.000 1.024 12 V CB -0.813 31.041 31.823 0.053 0.000 0.648 12 V HN 0.678 nan 8.190 nan 0.000 0.447 13 R N 0.216 120.761 120.500 0.075 0.000 2.091 13 R HA -0.179 4.147 4.340 -0.023 0.000 0.238 13 R C 2.278 178.615 176.300 0.060 0.000 1.136 13 R CA 1.743 57.888 56.100 0.075 0.000 0.959 13 R CB -0.484 29.889 30.300 0.121 0.000 0.856 13 R HN 0.490 nan 8.270 nan 0.000 0.437 14 A N 0.836 123.694 122.820 0.064 0.000 1.902 14 A HA -0.141 4.165 4.320 -0.023 0.000 0.217 14 A C 2.151 179.753 177.584 0.030 0.000 1.181 14 A CA 1.496 53.556 52.037 0.039 0.000 0.623 14 A CB -0.501 18.520 19.000 0.035 0.000 0.818 14 A HN 0.376 nan 8.150 nan 0.000 0.443 15 I N -0.254 120.336 120.570 0.032 0.000 2.226 15 I HA -0.206 3.949 4.170 -0.023 0.000 0.245 15 I C 2.685 178.815 176.117 0.022 0.000 1.100 15 I CA 1.096 62.411 61.300 0.025 0.000 1.374 15 I CB -0.562 37.453 38.000 0.025 0.000 1.057 15 I HN 0.397 nan 8.210 nan 0.000 0.413 16 G N 0.646 109.461 108.800 0.026 0.000 2.446 16 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.217 16 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.217 16 G C 1.815 176.726 174.900 0.018 0.000 1.168 16 G CA 0.494 45.607 45.100 0.022 0.000 0.771 16 G HN 0.288 nan 8.290 nan 0.000 0.551 17 R N -0.307 120.205 120.500 0.020 0.000 2.092 17 R HA 0.106 4.431 4.340 -0.023 0.000 0.231 17 R C 2.626 178.933 176.300 0.012 0.000 1.119 17 R CA 0.750 56.859 56.100 0.015 0.000 0.970 17 R CB -0.432 29.877 30.300 0.015 0.000 0.864 17 R HN 0.325 nan 8.270 nan 0.000 0.440 18 L N 1.098 122.328 121.223 0.012 0.000 2.141 18 L HA -0.102 4.224 4.340 -0.023 0.000 0.209 18 L C 1.578 178.453 176.870 0.009 0.000 1.094 18 L CA 0.530 55.376 54.840 0.009 0.000 0.763 18 L CB -0.441 41.624 42.059 0.010 0.000 0.908 18 L HN 0.208 nan 8.230 nan 0.000 0.437 19 S N 0.000 115.706 115.700 0.010 0.000 2.498 19 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 19 S CA 0.000 58.206 58.200 0.009 0.000 1.107 19 S CB 0.000 63.206 63.200 0.010 0.000 0.593 19 S HN 0.000 nan 8.310 nan 0.000 0.517