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 1zy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGGRLcYcRR RFcVcVGR 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 4.345 4.340 0.008 0.000 0.208 1 R C 0.000 176.304 176.300 0.007 0.000 0.893 1 R CA 0.000 56.105 56.100 0.009 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 G N -0.368 108.435 108.800 0.006 0.000 2.389 2 G HA2 0.274 4.235 3.960 0.002 0.000 0.317 2 G HA3 0.274 4.235 3.960 0.003 0.000 0.317 2 G C -1.108 173.794 174.900 0.004 0.000 1.137 2 G CA -0.375 44.727 45.100 0.004 0.000 0.870 2 G HN -0.042 8.252 8.290 0.007 0.000 0.496 3 G N -1.360 107.440 108.800 -0.000 0.000 2.570 3 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.686 3 G HA3 -0.139 3.822 3.960 0.001 0.000 0.686 3 G C -2.379 172.517 174.900 -0.007 0.000 1.257 3 G CA -0.916 44.182 45.100 -0.003 0.000 0.846 3 G HN -0.247 8.042 8.290 -0.002 0.000 0.627 4 R N -1.543 118.947 120.500 -0.017 0.000 2.561 4 R HA 0.846 5.421 4.340 -0.018 -0.246 0.266 4 R C -1.775 174.490 176.300 -0.058 0.000 1.091 4 R CA -0.549 55.534 56.100 -0.028 0.000 0.927 4 R CB 2.650 32.933 30.300 -0.028 0.000 1.240 4 R HN 0.109 8.367 8.270 -0.021 0.000 0.449 5 L N 3.103 124.279 121.223 -0.079 0.000 2.612 5 L HA 0.355 4.586 4.340 -0.182 0.000 0.256 5 L C -2.415 174.337 176.870 -0.196 0.000 0.949 5 L CA 0.270 55.003 54.840 -0.178 0.000 0.867 5 L CB 4.406 46.312 42.059 -0.254 0.000 1.417 5 L HN -0.068 8.133 8.230 -0.048 0.000 0.414 6 c N 3.943 122.380 118.600 -0.271 0.000 2.382 6 c HA 0.907 5.668 4.570 -0.110 -0.257 0.327 6 c C -0.539 173.359 174.090 -0.321 0.000 1.250 6 c CA -1.614 54.592 56.329 -0.205 0.000 1.707 6 c CB 0.498 42.927 42.510 -0.135 0.000 2.272 6 c HN 0.138 8.187 8.230 -0.302 0.000 0.506 7 Y N 3.264 123.494 120.300 -0.116 0.000 2.446 7 Y HA 0.200 4.689 4.550 -0.101 0.000 0.345 7 Y C -0.833 174.935 175.900 -0.220 0.000 0.984 7 Y CA -0.580 57.441 58.100 -0.133 0.000 1.058 7 Y CB 3.710 42.103 38.460 -0.110 0.000 1.220 7 Y HN 0.782 9.083 8.280 0.035 0.000 0.455 8 c N 4.993 123.595 118.600 0.002 0.000 2.239 8 c HA 0.507 5.116 4.570 -0.267 -0.199 0.325 8 c C -0.230 173.800 174.090 -0.099 0.000 1.231 8 c CA -0.820 55.438 56.329 -0.119 0.000 1.652 8 c CB -0.723 41.753 42.510 -0.057 0.000 2.284 8 c HN 0.585 8.863 8.230 0.080 0.000 0.499 9 R N 6.654 127.033 120.500 -0.202 0.000 2.287 9 R HA 0.189 4.525 4.340 -0.007 0.000 0.327 9 R C -0.257 176.110 176.300 0.112 0.000 1.109 9 R CA -0.482 55.605 56.100 -0.021 0.000 1.013 9 R CB 0.348 30.684 30.300 0.060 0.000 1.126 9 R HN 0.598 8.574 8.270 -0.491 0.000 0.503 10 R N 4.803 125.348 120.500 0.074 0.000 3.993 10 R HA -0.396 3.978 4.340 0.056 0.000 0.314 10 R C -0.366 175.983 176.300 0.082 0.000 0.247 10 R CA 2.484 58.634 56.100 0.084 0.000 1.056 10 R CB -1.322 29.041 30.300 0.106 0.000 0.989 10 R HN 0.527 8.821 8.270 0.039 0.000 0.564 11 R N 0.180 120.754 120.500 0.123 0.000 2.696 11 R HA 0.128 4.511 4.340 0.071 0.000 0.355 11 R C -1.140 175.270 176.300 0.182 0.000 1.138 11 R CA -0.396 55.769 56.100 0.109 0.000 1.059 11 R CB 0.281 30.630 30.300 0.081 0.000 1.380 11 R HN 0.142 8.506 8.270 0.158 0.000 0.578 12 F N -0.813 119.148 119.950 0.019 0.000 2.579 12 F HA 0.308 4.846 4.527 0.018 0.000 0.325 12 F C -2.695 173.123 175.800 0.031 0.000 1.162 12 F CA -1.758 56.254 58.000 0.021 0.000 0.946 12 F CB 1.540 40.550 39.000 0.017 0.000 1.211 12 F HN -0.652 7.706 8.300 0.203 0.064 0.447 13 c N 6.660 125.110 118.600 -0.249 0.000 2.463 13 c HA 0.635 5.100 4.570 -0.389 -0.129 0.380 13 c C -0.566 173.322 174.090 -0.337 0.000 1.264 13 c CA 0.023 56.161 56.329 -0.318 0.000 2.161 13 c CB 0.295 42.730 42.510 -0.126 0.000 2.515 13 c HN 0.405 8.612 8.230 -0.040 0.000 0.565 14 V N 5.642 125.361 119.914 -0.325 0.000 2.588 14 V HA 0.346 4.445 4.120 -0.036 0.000 0.304 14 V C -2.347 173.720 176.094 -0.044 0.000 1.042 14 V CA -1.190 61.024 62.300 -0.143 0.000 0.877 14 V CB 4.300 36.023 31.823 -0.167 0.000 0.996 14 V HN 1.013 8.902 8.190 -0.313 0.113 0.425 15 c N 8.454 127.051 118.600 -0.005 0.000 2.379 15 c HA 0.784 5.549 4.570 -0.019 -0.206 0.323 15 c C -1.170 172.931 174.090 0.018 0.000 1.262 15 c CA -1.251 55.075 56.329 -0.006 0.000 1.581 15 c CB 0.866 43.363 42.510 -0.021 0.000 2.221 15 c HN 0.365 8.606 8.230 0.019 0.000 0.497 16 V N 6.639 126.565 119.914 0.020 0.000 3.040 16 V HA 0.460 4.597 4.120 0.029 0.000 0.312 16 V C -1.514 174.590 176.094 0.017 0.000 1.115 16 V CA -2.014 60.304 62.300 0.029 0.000 0.998 16 V CB 3.864 35.717 31.823 0.050 0.000 1.042 16 V HN 0.415 8.612 8.190 0.011 0.000 0.433 17 G N 5.170 113.981 108.800 0.018 0.000 2.922 17 G HA2 0.349 4.528 3.960 0.008 0.000 0.335 17 G HA3 0.349 4.315 3.960 0.010 0.000 0.335 17 G C -1.899 173.012 174.900 0.019 0.000 1.016 17 G CA -0.185 44.923 45.100 0.013 0.000 1.306 17 G HN 0.318 8.619 8.290 0.019 0.000 0.465 18 R N 0.000 120.514 120.500 0.024 0.000 0.000 18 R HA 0.000 4.353 4.340 0.021 0.000 0.000 18 R CA 0.000 56.116 56.100 0.027 0.000 0.000 18 R CB 0.000 30.321 30.300 0.035 0.000 0.000 18 R HN 0.000 8.284 8.270 0.024 0.000 0.000