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 2efz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VccPFGGcHE LcYccD 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 V HA 0.000 4.121 4.120 0.001 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 c N 0.976 119.583 118.600 0.011 0.000 2.580 2 c HA 0.201 4.793 4.570 0.038 0.000 0.371 2 c C 0.232 174.338 174.090 0.027 0.000 1.308 2 c CA -0.492 55.851 56.329 0.023 0.000 2.428 2 c CB 0.408 42.925 42.510 0.013 0.000 2.529 2 c HN -0.062 8.167 8.230 -0.000 0.000 0.657 3 c N 5.933 124.561 118.600 0.048 0.000 2.303 3 c HA 0.218 4.819 4.570 0.051 0.000 0.341 3 c C -1.927 172.194 174.090 0.052 0.000 1.244 3 c CA -2.028 54.337 56.329 0.059 0.000 1.765 3 c CB -0.737 41.827 42.510 0.090 0.000 2.379 3 c HN 0.532 8.797 8.230 0.058 0.000 0.530 4 P HA 0.055 4.555 4.420 -0.089 -0.133 0.273 4 P C 0.963 178.330 177.300 0.111 0.000 1.250 4 P CA -0.814 62.279 63.100 -0.011 0.000 0.793 4 P CB 0.644 32.321 31.700 -0.039 0.000 1.011 5 F N -0.216 119.733 119.950 -0.002 0.000 2.048 5 F HA -0.318 4.192 4.527 -0.028 0.000 0.296 5 F C 2.867 178.657 175.800 -0.018 0.000 1.109 5 F CA 2.055 60.045 58.000 -0.016 0.000 1.214 5 F CB -1.038 37.953 39.000 -0.014 0.000 0.963 5 F HN 0.667 9.263 8.300 -0.175 -0.401 0.491 6 G N -3.827 105.097 108.800 0.208 0.000 3.284 6 G HA2 -0.069 3.955 3.960 0.107 0.000 0.251 6 G HA3 -0.069 3.956 3.960 0.108 0.000 0.251 6 G C -0.640 174.328 174.900 0.114 0.000 0.913 6 G CA -0.248 44.926 45.100 0.125 0.000 1.947 6 G HN 0.245 8.655 8.290 0.201 0.000 0.635 7 G N -0.027 108.850 108.800 0.128 0.000 4.212 7 G HA2 -0.030 4.045 3.960 0.191 0.000 0.199 7 G HA3 -0.030 4.016 3.960 0.124 -0.012 0.199 7 G C -1.301 173.733 174.900 0.224 0.000 0.986 7 G CA 0.337 45.535 45.100 0.164 0.000 0.985 7 G HN -0.390 7.880 8.290 0.106 0.084 0.378 8 c N 2.443 121.114 118.600 0.117 0.000 2.590 8 c HA -0.135 4.516 4.570 0.135 0.000 0.411 8 c C -0.890 173.164 174.090 -0.060 0.000 1.420 8 c CA 1.165 57.544 56.329 0.082 0.000 1.643 8 c CB -1.825 40.719 42.510 0.057 0.000 2.528 8 c HN -0.330 7.965 8.230 0.108 0.000 0.606 9 H N 5.641 124.730 119.070 0.031 0.000 2.931 9 H HA 0.151 4.713 4.556 0.010 0.000 0.331 9 H C 0.847 176.178 175.328 0.005 0.000 1.273 9 H CA -1.361 54.697 56.048 0.015 0.000 1.171 9 H CB 2.981 32.753 29.762 0.016 0.000 1.898 9 H HN -0.355 8.048 8.280 0.206 0.000 0.562 10 E N 0.657 120.924 120.200 0.112 0.000 2.171 10 E HA -0.367 3.976 4.350 -0.012 0.000 0.197 10 E C 1.076 177.690 176.600 0.023 0.000 0.997 10 E CA 3.109 59.527 56.400 0.030 0.000 0.810 10 E CB -0.271 29.440 29.700 0.018 0.000 0.738 10 E HN 0.420 8.862 8.360 0.137 0.000 0.467 11 L N -3.365 117.904 121.223 0.077 0.000 2.127 11 L HA -0.133 4.252 4.340 0.076 0.000 0.211 11 L C 0.598 177.546 176.870 0.129 0.000 1.089 11 L CA 1.125 56.017 54.840 0.087 0.000 0.757 11 L CB 0.289 42.394 42.059 0.078 0.000 0.899 11 L HN -0.607 7.659 8.230 0.117 0.034 0.434 12 c N -0.824 117.849 118.600 0.122 0.000 2.223 12 c HA -0.027 4.658 4.570 0.192 0.000 0.324 12 c C 0.469 174.651 174.090 0.153 0.000 1.196 12 c CA -0.352 56.069 56.329 0.154 0.000 1.628 12 c CB -2.010 40.577 42.510 0.129 0.000 2.229 12 c HN -0.311 7.827 8.230 0.107 0.157 0.486 13 Y N 6.077 126.396 120.300 0.031 0.000 2.114 13 Y HA -0.338 4.227 4.550 0.025 0.000 0.282 13 Y C 1.482 177.398 175.900 0.026 0.000 1.165 13 Y CA 2.913 61.028 58.100 0.025 0.000 1.148 13 Y CB -0.170 38.302 38.460 0.019 0.000 0.972 13 Y HN 0.375 8.973 8.280 0.529 0.000 0.504 14 c N -1.987 116.728 118.600 0.192 0.000 2.473 14 c HA -0.182 4.459 4.570 0.119 0.000 0.279 14 c C -0.114 174.026 174.090 0.084 0.000 1.250 14 c CA 0.318 56.718 56.329 0.117 0.000 1.713 14 c CB -0.407 42.155 42.510 0.086 0.000 2.066 14 c HN 0.152 8.507 8.230 0.208 0.000 0.474 15 c N 3.235 121.884 118.600 0.082 0.000 2.091 15 c HA -0.365 4.255 4.570 0.084 0.000 0.237 15 c C 0.762 174.907 174.090 0.092 0.000 0.957 15 c CA -0.416 55.959 56.329 0.078 0.000 2.999 15 c CB -1.814 40.728 42.510 0.054 0.000 1.741 15 c HN 0.071 8.356 8.230 0.092 0.000 0.308 16 D N 0.000 120.460 120.400 0.100 0.000 6.856 16 D HA 0.000 4.676 4.640 0.059 0.000 0.175 16 D CA 0.000 54.067 54.000 0.111 0.000 0.868 16 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 16 D HN 0.000 8.318 8.370 0.087 0.104 0.683