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 3p8n_1_C DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 1.340 110.140 108.800 -0.000 0.000 2.398 221 G HA2 0.428 4.388 3.960 -0.000 0.000 0.246 221 G HA3 0.428 4.388 3.960 -0.000 0.000 0.246 221 G C 0.139 175.039 174.900 -0.000 0.000 1.289 221 G CA 0.670 45.770 45.100 -0.000 0.000 0.869 221 G HN 0.358 8.648 8.290 -0.000 0.000 0.543 222 S N -0.342 115.358 115.700 -0.000 0.000 2.617 222 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 222 S C 0.569 175.169 174.600 -0.000 0.000 1.292 222 S CA -0.596 57.604 58.200 -0.000 0.000 1.010 222 S CB 1.511 64.711 63.200 -0.000 0.000 0.944 222 S HN 0.468 8.778 8.310 -0.000 0.000 0.536 223 V N 2.598 122.512 119.914 -0.000 0.000 2.686 223 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 223 V C -0.093 176.001 176.094 -0.000 0.000 1.055 223 V CA -0.247 62.053 62.300 -0.000 0.000 1.050 223 V CB 1.202 33.025 31.823 -0.000 0.000 0.984 223 V HN 0.603 8.793 8.190 -0.000 0.000 0.482 224 V N 5.394 125.308 119.914 -0.000 0.000 2.588 224 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 224 V C -0.104 175.990 176.094 -0.000 0.000 1.042 224 V CA -0.603 61.697 62.300 -0.000 0.000 0.877 224 V CB 1.984 33.807 31.823 -0.000 0.000 0.996 224 V HN 0.653 8.843 8.190 -0.000 0.000 0.425 225 I N 4.913 125.483 120.570 -0.000 0.000 2.436 225 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 225 I C 0.986 177.103 176.117 -0.000 0.000 1.083 225 I CA 0.177 61.477 61.300 -0.000 0.000 1.372 225 I CB 1.236 39.236 38.000 -0.000 0.000 1.408 225 I HN 0.635 8.845 8.210 -0.000 0.000 0.516 226 V N 2.678 122.592 119.914 -0.000 0.000 3.528 226 V HA 0.650 4.770 4.120 -0.000 0.000 0.294 226 V C 0.571 176.665 176.094 -0.000 0.000 1.404 226 V CA 0.262 62.562 62.300 -0.000 0.000 1.065 226 V CB -0.148 31.675 31.823 -0.000 0.000 0.904 226 V HN 0.857 9.047 8.190 -0.000 0.000 0.435 227 G N 0.673 109.473 108.800 -0.000 0.000 2.356 227 G HA2 0.600 4.560 3.960 -0.000 0.000 0.294 227 G HA3 0.600 4.560 3.960 -0.000 0.000 0.294 227 G C -1.514 173.386 174.900 -0.000 0.000 1.423 227 G CA -0.508 44.592 45.100 -0.000 0.000 0.806 227 G HN 0.578 8.868 8.290 -0.000 0.000 0.527 228 R N -0.778 119.722 120.500 -0.000 0.000 2.781 228 R HA 0.766 5.106 4.340 -0.000 0.000 0.269 228 R C -1.887 174.413 176.300 -0.000 0.000 1.025 228 R CA -0.922 55.178 56.100 -0.000 0.000 0.914 228 R CB 1.077 31.377 30.300 -0.000 0.000 1.236 228 R HN 0.583 8.853 8.270 -0.000 0.000 0.465 229 I N 1.573 122.143 120.570 -0.000 0.000 2.498 229 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 229 I C -0.694 175.423 176.117 -0.000 0.000 1.032 229 I CA -1.148 60.152 61.300 -0.000 0.000 1.073 229 I CB 2.024 40.024 38.000 -0.000 0.000 1.251 229 I HN 0.425 8.635 8.210 -0.000 0.000 0.426 230 I N 6.822 127.392 120.570 -0.000 0.000 2.354 230 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 230 I C -0.276 175.841 176.117 -0.000 0.000 0.989 230 I CA -0.116 61.184 61.300 -0.000 0.000 1.188 230 I CB 1.240 39.240 38.000 -0.000 0.000 1.342 230 I HN 0.283 8.493 8.210 -0.000 0.000 0.457 231 L N 5.523 126.746 121.223 -0.000 0.000 2.344 231 L HA 0.810 5.150 4.340 -0.000 0.000 0.272 231 L C 0.209 177.079 176.870 -0.000 0.000 1.035 231 L CA -0.375 54.465 54.840 -0.000 0.000 0.807 231 L CB 1.760 43.819 42.059 -0.000 0.000 1.237 231 L HN 0.794 9.024 8.230 -0.000 0.000 0.442 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000