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 1ibn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 1 G C 0.000 174.950 174.900 0.084 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 L N 1.350 122.621 121.223 0.079 0.000 2.051 2 L HA -0.211 4.149 4.340 0.035 0.000 0.214 2 L C 1.259 178.177 176.870 0.079 0.000 1.076 2 L CA 1.834 56.712 54.840 0.063 0.000 0.758 2 L CB -0.065 42.025 42.059 0.052 0.000 0.890 2 L HN 0.062 8.331 8.230 0.065 0.000 0.433 3 F N -2.066 117.879 119.950 -0.009 0.000 2.154 3 F HA -0.396 4.125 4.527 -0.011 0.000 0.301 3 F C 1.721 177.515 175.800 -0.010 0.000 1.087 3 F CA 2.932 60.925 58.000 -0.011 0.000 1.274 3 F CB -0.372 38.619 39.000 -0.014 0.000 1.009 3 F HN -0.003 8.444 8.300 0.267 0.013 0.485 4 G N -3.272 105.635 108.800 0.178 0.000 2.422 4 G HA2 -0.384 3.642 3.960 0.110 0.000 0.218 4 G HA3 -0.384 3.631 3.960 0.091 0.000 0.218 4 G C 0.250 175.163 174.900 0.021 0.000 1.140 4 G CA 1.644 46.800 45.100 0.093 0.000 0.775 4 G HN 0.240 8.500 8.290 0.197 0.148 0.545 5 A N 2.450 125.277 122.820 0.011 0.000 1.929 5 A HA -0.083 4.247 4.320 0.015 0.000 0.216 5 A C 2.015 179.591 177.584 -0.013 0.000 1.176 5 A CA 2.458 54.497 52.037 0.003 0.000 0.628 5 A CB -0.562 18.441 19.000 0.005 0.000 0.816 5 A HN -0.142 7.866 8.150 0.024 0.157 0.444 6 I N -1.315 119.202 120.570 -0.088 0.000 2.208 6 I HA -0.601 3.558 4.170 -0.018 0.000 0.245 6 I C 1.538 177.581 176.117 -0.124 0.000 1.097 6 I CA 4.076 65.299 61.300 -0.129 0.000 1.363 6 I CB -0.588 37.211 38.000 -0.335 0.000 1.051 6 I HN 0.253 8.397 8.210 -0.109 0.000 0.413 7 A N -0.658 122.056 122.820 -0.177 0.000 1.933 7 A HA -0.323 3.864 4.320 -0.220 0.000 0.218 7 A C 1.920 179.453 177.584 -0.086 0.000 1.175 7 A CA 2.732 54.680 52.037 -0.148 0.000 0.628 7 A CB -0.935 18.020 19.000 -0.076 0.000 0.814 7 A HN 0.005 7.953 8.150 -0.173 0.099 0.444 8 G N -0.880 107.904 108.800 -0.026 0.000 2.553 8 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.218 8 G HA3 -0.347 3.679 3.960 0.033 -0.047 0.218 8 G C 1.586 176.506 174.900 0.032 0.000 1.195 8 G CA 1.798 46.904 45.100 0.010 0.000 0.779 8 G HN -0.052 8.049 8.290 -0.021 0.177 0.577 9 F N 4.319 124.225 119.950 -0.073 0.000 2.126 9 F HA -0.252 4.454 4.527 -0.005 -0.182 0.299 9 F C 2.489 178.266 175.800 -0.038 0.000 1.096 9 F CA 1.832 59.806 58.000 -0.043 0.000 1.255 9 F CB 0.348 39.316 39.000 -0.053 0.000 0.997 9 F HN -0.139 8.197 8.300 0.179 0.071 0.479 10 I N -2.640 117.735 120.570 -0.324 0.000 2.502 10 I HA -0.404 3.244 4.170 -0.871 0.000 0.258 10 I C 0.894 176.810 176.117 -0.336 0.000 1.172 10 I CA 2.781 63.733 61.300 -0.580 0.000 1.430 10 I CB -0.401 37.234 38.000 -0.609 0.000 1.086 10 I HN 0.319 8.467 8.210 -0.104 0.000 0.440 11 E N -3.166 116.928 120.200 -0.177 0.000 2.498 11 E HA 0.101 4.452 4.350 0.001 0.000 0.203 11 E C -0.774 175.804 176.600 -0.038 0.000 1.013 11 E CA -0.527 55.837 56.400 -0.059 0.000 0.927 11 E CB 1.108 30.780 29.700 -0.048 0.000 1.012 11 E HN -0.421 7.692 8.360 -0.159 0.151 0.482 12 N N 0.896 119.545 118.700 -0.085 0.000 2.732 12 N HA 0.181 4.912 4.740 -0.015 0.000 0.235 12 N C -0.951 174.523 175.510 -0.060 0.000 1.466 12 N CA 0.517 53.547 53.050 -0.033 0.000 0.751 12 N CB 1.001 39.502 38.487 0.023 0.000 1.317 12 N HN 0.013 8.077 8.380 -0.186 0.204 0.525 13 G N 1.798 110.515 108.800 -0.138 0.000 2.229 13 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.189 13 G HA3 -0.278 3.749 3.960 0.111 0.000 0.189 13 G C 1.049 175.707 174.900 -0.404 0.000 1.000 13 G CA -0.254 44.784 45.100 -0.102 0.000 0.663 13 G HN 0.086 8.312 8.290 -0.106 0.000 0.493 14 W N 2.592 123.257 121.300 -1.059 0.000 2.274 14 W HA -0.502 3.165 4.660 -1.656 0.000 0.314 14 W C 0.284 176.602 176.519 -0.335 0.000 1.254 14 W CA 3.448 60.219 57.345 -0.957 0.000 1.265 14 W CB -0.538 28.584 29.460 -0.563 0.000 1.141 14 W HN 0.073 7.799 8.180 -0.658 0.059 0.505 15 E N -0.754 119.319 120.200 -0.210 0.000 2.171 15 E HA -0.480 3.589 4.350 -0.468 0.000 0.197 15 E C 2.048 178.586 176.600 -0.102 0.000 0.997 15 E CA 2.960 59.206 56.400 -0.257 0.000 0.810 15 E CB -0.773 28.817 29.700 -0.183 0.000 0.738 15 E HN 0.227 8.473 8.360 -0.153 0.023 0.467 16 G N -2.509 106.310 108.800 0.031 0.000 2.509 16 G HA2 -0.157 3.832 3.960 0.048 0.000 0.218 16 G HA3 -0.157 3.901 3.960 0.164 0.000 0.218 16 G C 0.931 175.921 174.900 0.150 0.000 1.124 16 G CA 1.337 46.500 45.100 0.105 0.000 0.776 16 G HN -0.157 8.136 8.290 0.046 0.024 0.547 17 M N -2.631 117.107 119.600 0.229 0.000 2.382 17 M HA 0.142 4.725 4.480 0.171 0.000 0.247 17 M C 0.569 176.937 176.300 0.112 0.000 1.104 17 M CA -0.080 55.362 55.300 0.237 0.000 1.030 17 M CB 1.058 33.929 32.600 0.452 0.000 1.424 17 M HN -0.164 8.087 8.290 0.229 0.176 0.486 18 I N -1.488 119.039 120.570 -0.072 0.000 2.286 18 I HA -0.308 3.774 4.170 -0.148 0.000 0.245 18 I C 1.000 177.058 176.117 -0.098 0.000 1.104 18 I CA 1.779 62.960 61.300 -0.198 0.000 1.397 18 I CB 0.296 38.007 38.000 -0.481 0.000 1.072 18 I HN -0.509 7.484 8.210 -0.111 0.150 0.417 19 D N -0.002 120.355 120.400 -0.071 0.000 2.346 19 D HA -0.076 4.534 4.640 -0.050 0.000 0.236 19 D C 0.026 176.322 176.300 -0.006 0.000 1.259 19 D CA 1.115 55.092 54.000 -0.037 0.000 0.898 19 D CB 0.769 41.554 40.800 -0.025 0.000 1.178 19 D HN -0.361 7.962 8.370 -0.079 0.000 0.457 20 G N 0.000 108.797 108.800 -0.005 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.968 3.960 0.014 0.000 0.000 20 G CA 0.000 45.103 45.100 0.005 0.000 0.000 20 G HN 0.000 8.283 8.290 -0.012 0.000 0.000