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 2b5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWcFRVcYR GRFcYRKcR 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 4.355 4.340 0.026 0.000 0.208 1 R C 0.000 176.330 176.300 0.049 0.000 0.893 1 R CA 0.000 56.138 56.100 0.064 0.000 0.921 1 R CB 0.000 30.360 30.300 0.099 0.000 0.687 2 R N -1.707 118.773 120.500 -0.033 0.000 3.392 2 R HA -0.394 3.890 4.340 -0.094 0.000 0.633 2 R C -0.960 175.391 176.300 0.085 0.000 0.241 2 R CA 1.240 57.257 56.100 -0.139 0.000 1.946 2 R CB -1.098 28.890 30.300 -0.520 0.000 0.835 2 R HN -0.046 8.210 8.270 -0.023 0.000 0.633 3 W N -4.291 117.050 121.300 0.069 0.000 6.691 3 W HA -0.188 4.514 4.660 0.069 0.000 0.427 3 W C 0.020 176.653 176.519 0.190 0.000 1.730 3 W CA -1.106 56.289 57.345 0.084 0.000 1.093 3 W CB -1.941 27.542 29.460 0.038 0.000 2.949 3 W HN 0.306 8.249 8.180 -0.394 0.000 1.461 4 c N -0.163 118.651 118.600 0.357 0.000 2.924 4 c HA -0.234 4.604 4.570 0.447 0.000 0.355 4 c C -0.563 173.845 174.090 0.530 0.000 1.330 4 c CA 1.073 57.623 56.329 0.369 0.000 2.007 4 c CB 0.434 43.019 42.510 0.125 0.000 2.504 4 c HN -0.185 8.191 8.230 0.242 0.000 0.751 5 F N -2.346 117.645 119.950 0.068 0.000 3.457 5 F HA 0.110 4.666 4.527 0.048 0.000 0.429 5 F C -1.546 174.280 175.800 0.043 0.000 1.029 5 F CA -1.617 56.416 58.000 0.054 0.000 1.385 5 F CB -0.136 38.899 39.000 0.058 0.000 2.701 5 F HN -0.176 7.970 8.300 -0.257 0.000 0.714 6 R N 3.461 123.860 120.500 -0.168 0.000 2.976 6 R HA -0.189 4.114 4.340 -0.291 -0.137 0.354 6 R C 0.201 176.454 176.300 -0.078 0.000 0.794 6 R CA 0.779 56.768 56.100 -0.185 0.000 1.085 6 R CB -0.825 29.420 30.300 -0.093 0.000 0.896 6 R HN -0.157 8.069 8.270 -0.073 0.000 0.393 7 V N -0.040 119.808 119.914 -0.111 0.000 2.555 7 V HA 0.163 4.348 4.120 0.108 0.000 0.286 7 V C -1.492 174.636 176.094 0.057 0.000 1.044 7 V CA -0.268 62.056 62.300 0.040 0.000 1.026 7 V CB 0.781 32.640 31.823 0.060 0.000 0.981 7 V HN 0.137 8.163 8.190 -0.273 0.000 0.480 8 c N 6.188 124.831 118.600 0.072 0.000 2.365 8 c HA 0.320 5.177 4.570 0.165 -0.188 0.351 8 c C 1.045 175.214 174.090 0.133 0.000 1.240 8 c CA -0.297 56.107 56.329 0.125 0.000 2.062 8 c CB 0.739 43.315 42.510 0.109 0.000 2.387 8 c HN 0.499 8.770 8.230 0.069 0.000 0.537 9 Y N 6.642 127.039 120.300 0.161 0.000 2.881 9 Y HA -0.043 4.551 4.550 0.074 0.000 0.369 9 Y C -1.372 174.571 175.900 0.072 0.000 1.066 9 Y CA -1.141 57.022 58.100 0.105 0.000 1.616 9 Y CB -1.216 37.309 38.460 0.109 0.000 1.436 9 Y HN 0.910 9.312 8.280 0.435 0.138 0.505 10 R N 1.223 121.862 120.500 0.232 0.000 2.728 10 R HA -0.345 4.068 4.340 0.122 0.000 0.283 10 R C -0.822 175.572 176.300 0.156 0.000 0.956 10 R CA 0.853 57.049 56.100 0.160 0.000 0.785 10 R CB -1.532 28.853 30.300 0.142 0.000 2.035 10 R HN -0.602 7.668 8.270 0.177 0.107 0.510 11 G N 1.321 110.214 108.800 0.154 0.000 3.876 11 G HA2 -0.190 3.833 3.960 0.104 0.000 0.203 11 G HA3 -0.190 3.860 3.960 0.150 0.000 0.203 11 G C -0.453 174.548 174.900 0.168 0.000 1.162 11 G CA -0.150 45.037 45.100 0.144 0.000 0.903 11 G HN 0.006 8.384 8.290 0.148 0.000 0.390 12 R N -4.035 116.606 120.500 0.235 0.000 1.667 12 R HA -0.028 4.379 4.340 0.112 0.000 0.031 12 R C -1.951 174.465 176.300 0.194 0.000 0.819 12 R CA 0.381 56.583 56.100 0.171 0.000 3.436 12 R CB 0.191 30.570 30.300 0.133 0.000 0.822 12 R HN -0.299 8.152 8.270 0.302 0.000 0.571 13 F N 2.046 122.065 119.950 0.114 0.000 2.447 13 F HA -0.193 4.412 4.527 0.130 0.000 0.339 13 F C -0.941 174.966 175.800 0.179 0.000 1.196 13 F CA 1.072 59.169 58.000 0.162 0.000 0.969 13 F CB -0.822 38.310 39.000 0.220 0.000 1.106 13 F HN -0.360 8.380 8.300 0.733 0.000 0.594 14 c N 6.303 125.007 118.600 0.173 0.000 2.293 14 c HA 0.552 5.371 4.570 0.161 -0.152 0.323 14 c C -1.526 172.632 174.090 0.114 0.000 1.240 14 c CA -1.090 55.317 56.329 0.131 0.000 1.497 14 c CB -0.123 42.419 42.510 0.055 0.000 2.171 14 c HN 0.210 8.472 8.230 0.054 0.000 0.465 15 Y N 7.570 127.862 120.300 -0.013 0.000 2.446 15 Y HA 0.216 4.734 4.550 -0.054 0.000 0.338 15 Y C -2.339 173.464 175.900 -0.161 0.000 1.055 15 Y CA -1.005 57.059 58.100 -0.061 0.000 1.101 15 Y CB 4.358 42.808 38.460 -0.016 0.000 1.221 15 Y HN 0.972 9.380 8.280 0.213 0.000 0.460 16 R N 4.076 124.245 120.500 -0.552 0.000 2.255 16 R HA 0.217 4.314 4.340 -0.405 0.000 0.326 16 R C -1.325 174.771 176.300 -0.339 0.000 0.986 16 R CA -0.810 55.039 56.100 -0.417 0.000 0.847 16 R CB 0.573 30.659 30.300 -0.357 0.000 1.111 16 R HN 0.347 7.989 8.270 -1.047 0.000 0.452 17 K N 4.408 124.556 120.400 -0.420 0.000 3.095 17 K HA 0.089 4.412 4.320 0.005 0.000 0.220 17 K C -0.248 176.323 176.600 -0.048 0.000 1.216 17 K CA -0.771 55.413 56.287 -0.171 0.000 1.167 17 K CB -0.532 31.855 32.500 -0.188 0.000 1.199 17 K HN 0.315 8.085 8.250 -0.800 0.000 0.458 18 c N 0.469 119.034 118.600 -0.059 0.000 2.298 18 c HA -0.198 4.441 4.570 0.116 0.000 0.395 18 c C 0.507 174.649 174.090 0.088 0.000 1.526 18 c CA 0.920 57.277 56.329 0.047 0.000 1.458 18 c CB -2.303 40.204 42.510 -0.006 0.000 2.506 18 c HN 0.148 8.227 8.230 -0.130 0.072 0.604 19 R N 0.000 120.582 120.500 0.136 0.000 2.786 19 R HA 0.000 4.586 4.340 0.092 -0.191 0.208 19 R CA 0.000 56.157 56.100 0.095 0.000 0.921 19 R CB 0.000 30.320 30.300 0.032 0.000 0.687 19 R HN 0.000 8.384 8.270 0.190 0.000 0.535