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 2knm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPcGEScVW IPcISSAIGc ScKSKVcYRN 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 4.030 3.960 0.117 0.000 0.244 1 G C 0.000 174.971 174.900 0.119 0.000 0.946 1 G CA 0.000 45.201 45.100 0.169 0.000 0.502 2 I N 1.137 121.691 120.570 -0.026 0.000 2.533 2 I HA 0.366 4.391 4.170 -0.240 0.000 0.290 2 I C -2.356 173.403 176.117 -0.597 0.000 1.056 2 I CA -3.615 57.539 61.300 -0.244 0.000 1.057 2 I CB 3.464 41.386 38.000 -0.129 0.000 1.240 2 I HN -0.231 7.823 8.210 0.015 0.165 0.423 3 P HA 0.147 3.831 4.420 -1.461 -0.140 0.267 3 P C -0.999 176.076 177.300 -0.374 0.000 1.209 3 P CA -0.283 62.215 63.100 -1.003 0.000 0.763 3 P CB -0.332 30.943 31.700 -0.709 0.000 0.816 4 c N 4.589 123.059 118.600 -0.216 0.000 2.522 4 c HA -0.083 4.427 4.570 -0.100 0.000 0.280 4 c C 0.460 174.515 174.090 -0.059 0.000 1.303 4 c CA 0.854 57.126 56.329 -0.094 0.000 1.709 4 c CB 0.538 43.028 42.510 -0.034 0.000 2.071 4 c HN 0.845 8.849 8.230 -0.192 0.110 0.492 5 G N -2.235 106.547 108.800 -0.030 0.000 4.205 5 G HA2 -0.145 3.805 3.960 -0.016 0.000 0.200 5 G HA3 -0.145 3.810 3.960 -0.007 0.000 0.200 5 G C -1.708 173.208 174.900 0.026 0.000 1.190 5 G CA 0.212 45.307 45.100 -0.007 0.000 0.861 5 G HN -0.397 7.883 8.290 -0.017 0.000 0.326 6 E N 1.527 121.750 120.200 0.037 0.000 2.398 6 E HA 0.071 4.452 4.350 0.051 0.000 0.263 6 E C -1.105 175.542 176.600 0.078 0.000 1.046 6 E CA 0.063 56.496 56.400 0.055 0.000 0.908 6 E CB 0.456 30.187 29.700 0.053 0.000 0.963 6 E HN 0.065 8.442 8.360 0.029 0.000 0.431 7 S N 2.360 118.111 115.700 0.085 0.000 2.449 7 S HA 0.356 4.888 4.470 0.104 0.000 0.310 7 S C -0.025 174.635 174.600 0.100 0.000 1.096 7 S CA -1.048 57.211 58.200 0.098 0.000 1.095 7 S CB 1.246 64.505 63.200 0.099 0.000 1.007 7 S HN 0.246 8.606 8.310 0.083 0.000 0.474 8 c N 7.483 126.131 118.600 0.082 0.000 2.541 8 c HA 0.146 4.891 4.570 0.055 -0.142 0.440 8 c C 0.459 174.583 174.090 0.057 0.000 1.284 8 c CA 0.457 56.821 56.329 0.057 0.000 1.556 8 c CB -3.383 39.148 42.510 0.035 0.000 1.756 8 c HN 0.666 8.853 8.230 0.081 0.091 0.598 9 V N 1.139 121.122 119.914 0.115 0.000 2.690 9 V HA 0.091 4.262 4.120 0.085 0.000 0.240 9 V C 0.507 176.694 176.094 0.154 0.000 1.078 9 V CA 1.651 64.052 62.300 0.168 0.000 1.102 9 V CB 0.349 32.343 31.823 0.284 0.000 0.800 9 V HN 0.229 8.362 8.190 0.140 0.140 0.479 10 W N -4.026 117.280 121.300 0.010 0.000 2.199 10 W HA 0.071 4.735 4.660 0.007 0.000 0.264 10 W C -0.346 176.179 176.519 0.009 0.000 0.923 10 W CA 0.106 57.455 57.345 0.008 0.000 1.221 10 W CB 2.850 32.315 29.460 0.007 0.000 0.974 10 W HN -0.840 7.538 8.180 0.329 0.000 0.562 11 I N 0.847 121.538 120.570 0.202 0.000 2.406 11 I HA 0.446 4.692 4.170 0.127 0.000 0.290 11 I C -2.422 173.742 176.117 0.078 0.000 0.999 11 I CA -4.112 57.264 61.300 0.127 0.000 1.124 11 I CB 1.503 39.568 38.000 0.109 0.000 1.289 11 I HN -0.253 8.076 8.210 0.198 0.000 0.441 12 P HA 0.097 4.534 4.420 0.030 0.000 0.275 12 P C -0.961 176.362 177.300 0.038 0.000 1.227 12 P CA -0.791 62.330 63.100 0.036 0.000 0.781 12 P CB 0.646 32.361 31.700 0.024 0.000 0.906 13 c N 3.264 121.885 118.600 0.035 0.000 2.663 13 c HA -0.047 4.666 4.570 0.040 -0.119 0.379 13 c C 1.751 175.858 174.090 0.027 0.000 1.255 13 c CA 0.544 56.894 56.329 0.036 0.000 1.503 13 c CB -2.784 39.750 42.510 0.040 0.000 2.187 13 c HN 0.596 8.845 8.230 0.032 0.000 0.580 14 I N 7.063 127.649 120.570 0.025 0.000 2.394 14 I HA -0.345 3.836 4.170 0.018 0.000 0.251 14 I C 1.771 177.898 176.117 0.016 0.000 1.136 14 I CA 1.451 62.763 61.300 0.019 0.000 1.425 14 I CB -1.170 36.841 38.000 0.018 0.000 1.079 14 I HN 0.619 9.014 8.210 0.028 -0.168 0.425 15 S N 0.290 116.001 115.700 0.018 0.000 2.537 15 S HA -0.278 4.198 4.470 0.010 0.000 0.240 15 S C 2.303 176.913 174.600 0.017 0.000 0.981 15 S CA 3.182 61.391 58.200 0.014 0.000 0.948 15 S CB -0.854 62.354 63.200 0.013 0.000 0.759 15 S HN 0.493 9.210 8.310 0.021 -0.394 0.531 16 S N 4.465 120.177 115.700 0.020 0.000 2.419 16 S HA -0.202 4.529 4.470 0.024 -0.247 0.235 16 S C 1.922 176.530 174.600 0.015 0.000 1.019 16 S CA 3.219 61.431 58.200 0.020 0.000 0.982 16 S CB -0.404 62.808 63.200 0.019 0.000 0.789 16 S HN -0.272 7.829 8.310 0.021 0.221 0.490 17 A N 1.599 124.426 122.820 0.012 0.000 1.978 17 A HA -0.149 4.177 4.320 0.009 0.000 0.220 17 A C 0.762 178.351 177.584 0.008 0.000 1.170 17 A CA 2.507 54.549 52.037 0.009 0.000 0.636 17 A CB -0.191 18.814 19.000 0.008 0.000 0.810 17 A HN -0.331 7.792 8.150 0.013 0.035 0.448 18 I N -8.785 111.790 120.570 0.008 0.000 3.874 18 I HA 0.404 4.577 4.170 0.006 0.000 0.331 18 I C -0.251 175.871 176.117 0.009 0.000 1.489 18 I CA -1.616 59.688 61.300 0.007 0.000 1.187 18 I CB -1.014 36.988 38.000 0.003 0.000 1.150 18 I HN -0.451 7.610 8.210 0.010 0.156 0.412 19 G N -0.120 108.688 108.800 0.013 0.000 2.157 19 G HA2 -0.433 3.538 3.960 0.017 0.000 0.248 19 G HA3 -0.433 3.537 3.960 0.016 0.000 0.248 19 G C -0.616 174.300 174.900 0.026 0.000 0.979 19 G CA 0.319 45.430 45.100 0.018 0.000 0.650 19 G HN -0.064 8.053 8.290 0.013 0.180 0.529 20 c N 1.978 120.594 118.600 0.027 0.000 2.601 20 c HA 0.312 5.076 4.570 0.052 -0.163 0.409 20 c C -0.614 173.505 174.090 0.049 0.000 1.293 20 c CA -0.539 55.815 56.329 0.042 0.000 2.101 20 c CB -0.711 41.821 42.510 0.036 0.000 2.639 20 c HN -0.251 7.943 8.230 0.021 0.049 0.592 21 S N 1.664 117.406 115.700 0.070 0.000 2.541 21 S HA 0.354 4.850 4.470 0.044 0.000 0.271 21 S C -0.308 174.334 174.600 0.069 0.000 1.133 21 S CA -1.181 57.053 58.200 0.056 0.000 0.876 21 S CB 2.386 65.610 63.200 0.040 0.000 1.105 21 S HN 0.960 9.213 8.310 0.098 0.116 0.470 22 c N 3.419 122.045 118.600 0.044 0.000 2.523 22 c HA -0.210 4.521 4.570 0.056 -0.127 0.406 22 c C 0.091 174.175 174.090 -0.010 0.000 1.449 22 c CA 1.623 57.970 56.329 0.030 0.000 1.588 22 c CB -2.258 40.260 42.510 0.013 0.000 2.514 22 c HN 0.791 9.041 8.230 0.034 0.000 0.606 23 K N 6.337 126.700 120.400 -0.061 0.000 2.588 23 K HA 0.109 4.351 4.320 -0.131 0.000 0.250 23 K C -1.148 175.260 176.600 -0.320 0.000 0.972 23 K CA -0.383 55.789 56.287 -0.191 0.000 0.821 23 K CB 2.385 34.738 32.500 -0.245 0.000 1.249 23 K HN 0.656 8.771 8.250 -0.025 0.120 0.442 24 S N 3.615 119.182 115.700 -0.222 0.000 3.641 24 S HA -0.337 4.057 4.470 -0.127 0.000 0.346 24 S C -0.813 173.723 174.600 -0.107 0.000 1.074 24 S CA 1.123 59.211 58.200 -0.188 0.000 1.026 24 S CB -0.718 62.309 63.200 -0.288 0.000 0.908 24 S HN 0.696 8.909 8.310 -0.161 0.000 0.479 25 K N -7.019 113.344 120.400 -0.062 0.000 3.547 25 K HA -0.329 3.990 4.320 -0.002 0.000 0.309 25 K C -2.201 174.419 176.600 0.034 0.000 1.324 25 K CA 1.498 57.781 56.287 -0.006 0.000 0.988 25 K CB -0.504 32.001 32.500 0.008 0.000 1.261 25 K HN 0.274 8.466 8.250 -0.071 0.016 0.444 26 V N -3.062 116.875 119.914 0.039 0.000 2.823 26 V HA 0.201 4.402 4.120 0.136 0.000 0.312 26 V C -0.404 175.840 176.094 0.249 0.000 1.072 26 V CA -1.706 60.694 62.300 0.166 0.000 0.937 26 V CB 2.897 34.909 31.823 0.315 0.000 1.013 26 V HN -0.482 7.469 8.190 -0.050 0.208 0.430 27 c N 5.398 124.133 118.600 0.226 0.000 2.657 27 c HA -0.063 4.741 4.570 0.168 -0.133 0.404 27 c C -0.782 173.500 174.090 0.320 0.000 1.369 27 c CA 1.076 57.527 56.329 0.203 0.000 1.665 27 c CB -3.113 39.460 42.510 0.105 0.000 2.453 27 c HN 0.625 8.957 8.230 0.170 0.000 0.599 28 Y N 4.114 124.420 120.300 0.009 0.000 2.524 28 Y HA 0.601 5.302 4.550 0.008 -0.147 0.344 28 Y C -1.195 174.709 175.900 0.006 0.000 1.012 28 Y CA -1.758 56.346 58.100 0.007 0.000 1.068 28 Y CB 4.345 42.809 38.460 0.007 0.000 1.249 28 Y HN 1.061 9.408 8.280 0.299 0.113 0.468 29 R N 1.125 121.682 120.500 0.095 0.000 2.522 29 R HA 0.388 4.773 4.340 0.075 0.000 0.283 29 R C -1.206 175.117 176.300 0.038 0.000 1.074 29 R CA -1.567 54.566 56.100 0.056 0.000 0.925 29 R CB 3.200 33.511 30.300 0.018 0.000 1.205 29 R HN 0.773 8.929 8.270 0.004 0.116 0.436 30 N N 0.000 118.730 118.700 0.050 0.000 1.763 30 N HA 0.000 4.714 4.740 0.039 0.050 0.220 30 N CA 0.000 53.073 53.050 0.039 0.000 0.885 30 N CB 0.000 38.497 38.487 0.016 0.000 1.341 30 N HN 0.000 8.413 8.380 0.055 0.000 0.667