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 3i7l_1_B DATA FIRST_RESID 68 DATA SEQUENCE SIVRTLHQHK LGRA 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.605 174.600 0.009 0.000 1.055 68 S CA 0.000 58.203 58.200 0.005 0.000 1.107 68 S CB 0.000 63.200 63.200 0.000 0.000 0.593 69 I N 2.602 123.181 120.570 0.015 0.000 2.226 69 I HA -0.091 4.079 4.170 0.000 0.000 0.245 69 I C 2.229 178.365 176.117 0.033 0.000 1.100 69 I CA 1.476 62.792 61.300 0.025 0.000 1.374 69 I CB -0.466 37.552 38.000 0.029 0.000 1.057 69 I HN 0.603 nan 8.210 nan 0.000 0.413 70 V N 1.611 121.542 119.914 0.029 0.000 2.280 70 V HA -0.413 3.708 4.120 0.000 0.000 0.258 70 V C 2.768 178.890 176.094 0.047 0.000 1.081 70 V CA 2.297 64.618 62.300 0.034 0.000 1.070 70 V CB -1.057 30.775 31.823 0.015 0.000 0.666 70 V HN 0.413 nan 8.190 nan 0.000 0.450 71 R N -0.170 120.346 120.500 0.027 0.000 2.092 71 R HA -0.120 4.220 4.340 0.000 0.000 0.226 71 R C 2.375 178.688 176.300 0.022 0.000 1.140 71 R CA 2.048 58.164 56.100 0.028 0.000 0.910 71 R CB -1.515 28.788 30.300 0.005 0.000 0.822 71 R HN 0.564 nan 8.270 nan 0.000 0.433 72 T N 2.914 117.457 114.554 -0.018 0.000 2.701 72 T HA -0.226 4.125 4.350 0.000 0.000 0.265 72 T C 2.011 176.646 174.700 -0.109 0.000 1.032 72 T CA 1.653 63.702 62.100 -0.085 0.000 1.158 72 T CB -0.415 68.430 68.868 -0.038 0.000 0.854 72 T HN 0.136 nan 8.240 nan 0.000 0.463 73 L N -0.268 120.974 121.223 0.033 0.000 1.925 73 L HA -0.157 4.183 4.340 0.000 0.000 0.215 73 L C 2.495 179.423 176.870 0.097 0.000 1.082 73 L CA 2.080 56.992 54.840 0.120 0.000 0.764 73 L CB -0.702 41.425 42.059 0.113 0.000 0.887 73 L HN 0.303 nan 8.230 nan 0.000 0.432 74 H N -0.327 118.752 119.070 0.014 0.000 2.444 74 H HA -0.277 4.279 4.556 -0.000 0.000 0.294 74 H C 2.291 177.614 175.328 -0.009 0.000 1.125 74 H CA 2.192 58.246 56.048 0.010 0.000 1.230 74 H CB 0.012 29.773 29.762 -0.001 0.000 1.361 74 H HN 0.307 nan 8.280 nan 0.000 0.508 75 Q N -1.148 118.612 119.800 -0.068 0.000 2.061 75 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 75 Q C 2.045 177.944 176.000 -0.167 0.000 0.984 75 Q CA 1.447 57.164 55.803 -0.143 0.000 0.846 75 Q CB -0.066 28.565 28.738 -0.178 0.000 0.902 75 Q HN 0.713 nan 8.270 nan 0.000 0.421 76 H N 0.685 119.714 119.070 -0.069 0.000 2.362 76 H HA -0.160 4.396 4.556 0.000 0.000 0.294 76 H C 1.928 177.190 175.328 -0.110 0.000 1.113 76 H CA 1.454 57.460 56.048 -0.069 0.000 1.253 76 H CB 0.009 29.745 29.762 -0.043 0.000 1.363 76 H HN 0.242 nan 8.280 nan 0.000 0.494 77 K N 0.325 120.678 120.400 -0.079 0.000 2.148 77 K HA -0.040 4.280 4.320 0.000 0.000 0.204 77 K C 2.092 178.598 176.600 -0.157 0.000 1.050 77 K CA 0.668 56.863 56.287 -0.154 0.000 0.942 77 K CB 0.013 32.336 32.500 -0.295 0.000 0.724 77 K HN 0.233 nan 8.250 nan 0.000 0.446 78 L N 0.262 121.365 121.223 -0.201 0.000 2.599 78 L HA 0.089 4.429 4.340 0.000 0.000 0.230 78 L C 0.584 177.425 176.870 -0.049 0.000 1.141 78 L CA 0.076 54.849 54.840 -0.112 0.000 0.877 78 L CB -0.240 41.757 42.059 -0.103 0.000 1.009 78 L HN 0.346 nan 8.230 nan 0.000 0.447 79 G N 1.455 110.241 108.800 -0.024 0.000 2.368 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.290 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.290 79 G C -0.095 174.814 174.900 0.015 0.000 1.098 79 G CA -0.079 45.029 45.100 0.015 0.000 1.073 79 G HN 0.408 nan 8.290 nan 0.000 0.511 80 R N -0.624 119.882 120.500 0.010 0.000 2.869 80 R HA 0.827 5.167 4.340 0.000 0.000 0.263 80 R C 0.902 177.166 176.300 -0.061 0.000 1.066 80 R CA -0.448 55.637 56.100 -0.026 0.000 0.960 80 R CB 0.943 31.208 30.300 -0.058 0.000 1.221 80 R HN 0.895 nan 8.270 nan 0.000 0.474 81 A N 0.000 122.784 122.820 -0.060 0.000 2.254 81 A HA 0.000 4.320 4.320 0.000 0.000 0.244 81 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 81 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 81 A HN 0.000 nan 8.150 nan 0.000 0.486