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_B 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 0.000 176.305 176.300 0.008 0.000 0.893 1 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1 R CB 0.000 30.306 30.300 0.011 0.000 0.687 2 G N -0.384 108.420 108.800 0.007 0.000 2.606 2 G HA2 -0.008 3.954 3.960 0.003 0.000 0.252 2 G HA3 -0.008 3.955 3.960 0.004 0.000 0.252 2 G C -1.034 173.869 174.900 0.005 0.000 1.206 2 G CA -0.131 44.971 45.100 0.005 0.000 0.861 2 G HN 0.013 8.307 8.290 0.007 0.000 0.561 3 G N -1.737 107.064 108.800 0.001 0.000 2.746 3 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.685 3 G HA3 -0.165 3.796 3.960 0.002 0.000 0.685 3 G C -2.533 172.365 174.900 -0.004 0.000 1.350 3 G CA -0.603 44.496 45.100 -0.001 0.000 0.837 3 G HN -0.183 8.107 8.290 -0.000 0.000 0.564 4 R N -2.157 118.335 120.500 -0.013 0.000 2.561 4 R HA 0.721 5.302 4.340 -0.012 -0.248 0.266 4 R C -1.760 174.512 176.300 -0.047 0.000 1.091 4 R CA -0.773 55.314 56.100 -0.022 0.000 0.927 4 R CB 2.481 32.766 30.300 -0.024 0.000 1.240 4 R HN -0.055 8.205 8.270 -0.017 0.000 0.449 5 L N 2.605 123.792 121.223 -0.060 0.000 2.556 5 L HA 0.367 4.611 4.340 -0.160 0.000 0.257 5 L C -2.593 174.183 176.870 -0.157 0.000 0.955 5 L CA -0.073 54.680 54.840 -0.146 0.000 0.850 5 L CB 4.045 45.985 42.059 -0.199 0.000 1.398 5 L HN 0.249 8.461 8.230 -0.030 0.000 0.412 6 c N 2.432 120.883 118.600 -0.248 0.000 2.411 6 c HA 0.901 5.601 4.570 -0.088 -0.183 0.330 6 c C -0.691 173.212 174.090 -0.311 0.000 1.224 6 c CA -2.350 53.866 56.329 -0.187 0.000 1.770 6 c CB 0.723 43.154 42.510 -0.132 0.000 2.297 6 c HN 0.228 8.278 8.230 -0.299 0.000 0.507 7 Y N 1.714 121.946 120.300 -0.113 0.000 2.545 7 Y HA 0.209 4.702 4.550 -0.095 0.000 0.348 7 Y C -1.990 173.788 175.900 -0.204 0.000 1.002 7 Y CA -0.651 57.374 58.100 -0.125 0.000 1.039 7 Y CB 3.906 42.306 38.460 -0.101 0.000 1.271 7 Y HN 0.761 9.061 8.280 0.035 0.000 0.467 8 c N 2.437 121.051 118.600 0.023 0.000 2.322 8 c HA 0.794 5.421 4.570 -0.252 -0.208 0.324 8 c C -0.471 173.581 174.090 -0.064 0.000 1.284 8 c CA -1.040 55.230 56.329 -0.099 0.000 1.606 8 c CB 0.997 43.477 42.510 -0.049 0.000 2.251 8 c HN 0.506 8.804 8.230 0.113 0.000 0.502 9 R N 6.528 126.963 120.500 -0.109 0.000 2.312 9 R HA 0.168 4.528 4.340 0.033 0.000 0.310 9 R C -0.848 175.543 176.300 0.151 0.000 1.064 9 R CA -0.606 55.525 56.100 0.052 0.000 0.983 9 R CB 0.639 31.029 30.300 0.149 0.000 1.139 9 R HN 0.832 8.828 8.270 -0.293 0.099 0.536 10 R N 3.056 123.611 120.500 0.091 0.000 3.974 10 R HA -0.335 4.041 4.340 0.060 0.000 0.376 10 R C -0.264 176.090 176.300 0.090 0.000 0.241 10 R CA 1.648 57.800 56.100 0.088 0.000 1.218 10 R CB -0.824 29.536 30.300 0.100 0.000 1.032 10 R HN 0.388 8.692 8.270 0.058 0.000 0.547 11 R N 0.965 121.531 120.500 0.109 0.000 4.231 11 R HA 0.079 4.463 4.340 0.073 0.000 0.250 11 R C -1.102 175.312 176.300 0.190 0.000 1.600 11 R CA 0.115 56.278 56.100 0.105 0.000 1.523 11 R CB -1.246 29.098 30.300 0.073 0.000 1.422 11 R HN 0.060 8.397 8.270 0.111 0.000 0.759 12 F N 0.300 120.261 119.950 0.018 0.000 2.881 12 F HA 0.234 4.771 4.527 0.017 0.000 0.348 12 F C -3.590 172.228 175.800 0.030 0.000 1.240 12 F CA -0.693 57.319 58.000 0.020 0.000 1.130 12 F CB 1.240 40.250 39.000 0.016 0.000 1.417 12 F HN -0.492 7.813 8.300 0.137 0.078 0.585 13 c N 7.210 125.616 118.600 -0.324 0.000 2.365 13 c HA 0.955 5.453 4.570 -0.463 -0.206 0.351 13 c C -0.782 173.036 174.090 -0.455 0.000 1.240 13 c CA -0.981 55.108 56.329 -0.401 0.000 2.062 13 c CB 1.141 43.557 42.510 -0.156 0.000 2.387 13 c HN 0.196 8.385 8.230 -0.069 0.000 0.537 14 V N 5.397 125.060 119.914 -0.418 0.000 2.769 14 V HA 0.392 4.459 4.120 -0.088 0.000 0.312 14 V C -2.475 173.577 176.094 -0.070 0.000 1.061 14 V CA -1.603 60.579 62.300 -0.198 0.000 0.931 14 V CB 4.643 36.344 31.823 -0.203 0.000 1.010 14 V HN 1.081 9.045 8.190 -0.378 0.000 0.433 15 c N 6.636 125.226 118.600 -0.017 0.000 2.547 15 c HA 0.741 5.453 4.570 -0.013 -0.150 0.313 15 c C -1.276 172.823 174.090 0.016 0.000 1.191 15 c CA -1.117 55.208 56.329 -0.008 0.000 1.474 15 c CB 0.780 43.276 42.510 -0.024 0.000 2.081 15 c HN 0.342 8.573 8.230 0.003 0.000 0.476 16 V N 6.309 126.234 119.914 0.019 0.000 3.147 16 V HA 0.351 4.486 4.120 0.025 0.000 0.306 16 V C -2.267 173.839 176.094 0.020 0.000 1.209 16 V CA -0.746 61.571 62.300 0.028 0.000 1.023 16 V CB 5.219 37.070 31.823 0.047 0.000 1.059 16 V HN 0.437 8.635 8.190 0.013 0.000 0.435 17 G N 2.439 111.251 108.800 0.019 0.000 2.800 17 G HA2 0.313 4.328 3.960 0.011 0.000 0.340 17 G HA3 0.313 4.391 3.960 0.011 -0.111 0.340 17 G C -1.495 173.417 174.900 0.020 0.000 1.089 17 G CA -0.235 44.874 45.100 0.015 0.000 1.144 17 G HN 0.125 8.427 8.290 0.021 0.000 0.461 18 R N 0.000 120.515 120.500 0.026 0.000 0.000 18 R HA 0.000 4.353 4.340 0.022 0.000 0.000 18 R CA 0.000 56.117 56.100 0.028 0.000 0.000 18 R CB 0.000 30.321 30.300 0.035 0.000 0.000 18 R HN 0.000 8.287 8.270 0.028 0.000 0.000