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 1tr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKSXGSScSK TSYNccRScN XYTKRcY 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 c HA 0.000 4.584 4.570 0.023 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.341 56.329 0.020 0.000 1.963 1 c CB 0.000 42.525 42.510 0.025 0.000 2.134 2 K N -0.769 119.641 120.400 0.016 0.000 2.263 2 K HA 0.412 4.736 4.320 0.006 0.000 0.249 2 K C -0.949 175.658 176.600 0.011 0.000 1.076 2 K CA -1.998 54.294 56.287 0.009 0.000 0.884 2 K CB 2.467 34.969 32.500 0.003 0.000 1.394 2 K HN 0.135 8.397 8.250 0.021 0.000 0.476 6 S N 1.310 116.998 115.700 -0.019 0.000 2.549 6 S HA -0.073 4.385 4.470 -0.019 0.000 0.286 6 S C -0.151 174.428 174.600 -0.036 0.000 1.314 6 S CA -0.389 57.798 58.200 -0.021 0.000 1.062 6 S CB 0.891 64.083 63.200 -0.014 0.000 0.865 6 S HN -0.617 7.580 8.310 -0.010 0.107 0.498 7 S N 8.173 123.851 115.700 -0.036 0.000 2.670 7 S HA 0.005 4.595 4.470 -0.054 -0.152 0.328 7 S C -0.031 174.537 174.600 -0.053 0.000 1.179 7 S CA 0.823 58.996 58.200 -0.045 0.000 1.194 7 S CB -1.076 62.102 63.200 -0.037 0.000 1.359 7 S HN 0.239 8.532 8.310 -0.029 0.000 0.555 8 c N 3.618 122.179 118.600 -0.065 0.000 2.097 8 c HA 0.318 4.842 4.570 -0.076 0.000 0.316 8 c C -0.644 173.391 174.090 -0.091 0.000 2.863 8 c CA -2.357 53.924 56.329 -0.079 0.000 1.809 8 c CB 2.167 44.633 42.510 -0.074 0.000 2.092 8 c HN 0.394 8.582 8.230 -0.071 0.000 0.382 9 S N -0.836 114.793 115.700 -0.117 0.000 4.310 9 S HA 0.053 4.471 4.470 -0.087 0.000 0.230 9 S C -0.368 174.157 174.600 -0.125 0.000 1.101 9 S CA 0.332 58.467 58.200 -0.109 0.000 1.153 9 S CB -0.397 62.740 63.200 -0.103 0.000 1.962 9 S HN 0.044 8.269 8.310 -0.140 0.000 0.593 10 K N -1.009 119.304 120.400 -0.145 0.000 2.344 10 K HA 0.233 4.513 4.320 -0.067 0.000 0.200 10 K C 1.286 177.696 176.600 -0.318 0.000 1.132 10 K CA 1.872 58.085 56.287 -0.123 0.000 0.935 10 K CB 0.136 32.607 32.500 -0.049 0.000 1.089 10 K HN 0.214 8.379 8.250 -0.141 0.000 0.496 11 T N -4.961 109.357 114.554 -0.393 0.000 3.054 11 T HA -0.034 3.865 4.350 -0.751 0.000 0.259 11 T C -0.068 174.044 174.700 -0.979 0.000 1.092 11 T CA 1.193 62.909 62.100 -0.639 0.000 1.121 11 T CB -0.188 68.537 68.868 -0.239 0.000 0.912 11 T HN -0.261 7.827 8.240 -0.253 0.000 0.489 12 S N 2.779 118.114 115.700 -0.609 0.000 2.686 12 S HA -0.104 4.190 4.470 -0.293 0.000 0.324 12 S C -0.441 173.926 174.600 -0.389 0.000 1.172 12 S CA 0.465 58.431 58.200 -0.389 0.000 1.127 12 S CB -0.763 62.317 63.200 -0.201 0.000 1.338 12 S HN -0.263 7.751 8.310 -0.438 0.034 0.547 13 Y N 4.982 125.281 120.300 -0.001 0.000 2.625 13 Y HA 0.105 4.659 4.550 0.006 0.000 0.285 13 Y C -0.108 175.795 175.900 0.004 0.000 1.168 13 Y CA -1.727 56.374 58.100 0.003 0.000 1.250 13 Y CB -1.259 37.203 38.460 0.002 0.000 1.130 13 Y HN -0.284 7.851 8.280 -0.242 0.000 0.526 14 N N -0.886 117.860 118.700 0.076 0.000 2.471 14 N HA -0.032 4.747 4.740 0.065 0.000 0.205 14 N C -1.545 173.993 175.510 0.047 0.000 1.251 14 N CA 1.021 54.102 53.050 0.052 0.000 0.843 14 N CB 0.030 38.526 38.487 0.015 0.000 1.044 14 N HN -0.182 8.101 8.380 0.008 0.101 0.461 15 c N -2.302 116.339 118.600 0.068 0.000 2.307 15 c HA 0.149 4.745 4.570 0.043 0.000 0.340 15 c C 1.218 175.344 174.090 0.059 0.000 1.275 15 c CA 0.005 56.370 56.329 0.060 0.000 1.811 15 c CB -0.583 41.975 42.510 0.079 0.000 2.372 15 c HN -0.440 7.726 8.230 0.099 0.123 0.531 16 c N 5.495 124.121 118.600 0.044 0.000 2.419 16 c HA -0.224 4.366 4.570 0.033 0.000 0.281 16 c C 1.152 175.265 174.090 0.037 0.000 1.336 16 c CA 2.975 59.325 56.329 0.035 0.000 1.770 16 c CB -1.144 41.382 42.510 0.027 0.000 1.929 16 c HN 0.768 9.021 8.230 0.038 0.000 0.509 17 R N 0.337 120.868 120.500 0.052 0.000 1.991 17 R HA -0.001 4.359 4.340 0.034 0.000 0.205 17 R C -1.093 175.250 176.300 0.071 0.000 1.356 17 R CA 0.817 56.951 56.100 0.057 0.000 1.066 17 R CB 0.799 31.148 30.300 0.082 0.000 0.854 17 R HN 0.039 8.317 8.270 0.057 0.027 0.487 18 S N -5.918 109.863 115.700 0.136 0.000 2.627 18 S HA -0.038 4.516 4.470 0.139 0.000 0.268 18 S C -2.145 172.624 174.600 0.283 0.000 1.130 18 S CA -0.747 57.563 58.200 0.183 0.000 0.819 18 S CB 1.299 64.560 63.200 0.102 0.000 1.100 18 S HN -0.142 8.262 8.310 0.158 0.000 0.465 19 c N 3.573 122.322 118.600 0.250 0.000 2.255 19 c HA 0.249 4.839 4.570 0.034 0.000 0.326 19 c C -0.352 173.762 174.090 0.040 0.000 1.258 19 c CA -0.767 55.629 56.329 0.112 0.000 1.676 19 c CB -0.754 41.791 42.510 0.060 0.000 2.314 19 c HN 0.314 8.686 8.230 0.236 0.000 0.509 23 T N -3.850 110.706 114.554 0.002 0.000 3.054 23 T HA 0.012 4.358 4.350 -0.007 0.000 0.255 23 T C 0.457 175.115 174.700 -0.070 0.000 1.035 23 T CA -0.341 61.734 62.100 -0.042 0.000 0.941 23 T CB 1.875 70.690 68.868 -0.087 0.000 1.026 23 T HN -0.510 7.670 8.240 -0.101 0.000 0.533 24 K N -2.704 117.641 120.400 -0.091 0.000 3.020 24 K HA -0.446 3.838 4.320 -0.098 -0.022 0.266 24 K C -1.262 175.281 176.600 -0.095 0.000 1.067 24 K CA 1.409 57.644 56.287 -0.086 0.000 0.780 24 K CB -2.182 30.288 32.500 -0.050 0.000 1.220 24 K HN -0.130 8.086 8.250 -0.104 -0.028 0.483 25 R N -4.846 115.575 120.500 -0.132 0.000 2.867 25 R HA 0.535 5.100 4.340 -0.087 -0.278 0.268 25 R C -0.557 175.642 176.300 -0.168 0.000 1.014 25 R CA -1.938 54.090 56.100 -0.120 0.000 0.946 25 R CB 4.906 35.148 30.300 -0.097 0.000 1.208 25 R HN -0.520 7.597 8.270 -0.173 0.049 0.477 26 c N -0.167 118.374 118.600 -0.099 0.000 2.601 26 c HA 0.287 4.952 4.570 -0.050 -0.125 0.409 26 c C 1.249 175.303 174.090 -0.060 0.000 1.293 26 c CA 1.300 57.596 56.329 -0.054 0.000 2.101 26 c CB -1.351 41.167 42.510 0.014 0.000 2.639 26 c HN 0.131 8.308 8.230 -0.065 0.014 0.592 27 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 27 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 27 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 27 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 27 Y HN 0.000 8.314 8.280 0.229 0.104 0.758