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 2qpd_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 0.547 120.746 120.200 -0.003 0.000 4.087 3 E HA 0.498 4.848 4.350 -0.000 0.000 0.195 3 E C -0.969 175.629 176.600 -0.003 0.000 0.963 3 E CA -0.729 55.670 56.400 -0.003 0.000 1.167 3 E CB 0.723 30.421 29.700 -0.003 0.000 1.838 3 E HN -0.010 nan 8.360 nan 0.000 0.390 4 K N 2.138 122.536 120.400 -0.003 0.000 2.378 4 K HA 0.172 4.492 4.320 -0.000 0.000 0.288 4 K C -1.994 174.604 176.600 -0.004 0.000 1.057 4 K CA -1.250 55.035 56.287 -0.004 0.000 0.971 4 K CB 0.579 33.077 32.500 -0.004 0.000 0.975 4 K HN 0.198 nan 8.250 nan 0.000 0.475 5 P HA 0.059 nan 4.420 nan 0.000 0.226 5 P C -0.669 176.629 177.300 -0.004 0.000 1.783 5 P CA -0.209 62.888 63.100 -0.004 0.000 0.980 5 P CB 0.479 32.176 31.700 -0.005 0.000 1.967 6 K N 0.721 121.119 120.400 -0.003 0.000 2.127 6 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 6 K C 2.223 178.822 176.600 -0.003 0.000 1.050 6 K CA 2.069 58.354 56.287 -0.003 0.000 0.929 6 K CB -1.509 30.990 32.500 -0.002 0.000 0.715 6 K HN 0.365 nan 8.250 nan 0.000 0.457 7 G N 1.011 109.809 108.800 -0.003 0.000 2.639 7 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.216 7 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.216 7 G C 1.724 176.622 174.900 -0.004 0.000 1.267 7 G CA 1.792 46.891 45.100 -0.002 0.000 0.801 7 G HN 0.410 nan 8.290 nan 0.000 0.592 8 A N 0.327 123.144 122.820 -0.005 0.000 1.954 8 A HA -0.145 4.175 4.320 -0.000 0.000 0.222 8 A C 2.528 180.108 177.584 -0.007 0.000 1.199 8 A CA 2.123 54.156 52.037 -0.007 0.000 0.657 8 A CB -0.570 18.425 19.000 -0.008 0.000 0.823 8 A HN 0.407 nan 8.150 nan 0.000 0.463 9 L N -1.107 120.112 121.223 -0.007 0.000 2.027 9 L HA -0.103 4.236 4.340 -0.000 0.000 0.206 9 L C 3.086 179.953 176.870 -0.006 0.000 1.074 9 L CA 1.167 56.003 54.840 -0.007 0.000 0.745 9 L CB -0.627 41.428 42.059 -0.007 0.000 0.898 9 L HN 0.387 nan 8.230 nan 0.000 0.433 10 A N -0.358 122.460 122.820 -0.003 0.000 1.948 10 A HA -0.183 4.136 4.320 -0.000 0.000 0.220 10 A C 2.369 179.952 177.584 -0.001 0.000 1.177 10 A CA 2.098 54.135 52.037 -0.001 0.000 0.636 10 A CB -0.935 18.065 19.000 0.001 0.000 0.815 10 A HN 0.193 nan 8.150 nan 0.000 0.449 11 V N 1.441 121.353 119.914 -0.004 0.000 2.221 11 V HA -0.245 3.875 4.120 -0.000 0.000 0.240 11 V C 2.525 178.613 176.094 -0.009 0.000 1.041 11 V CA 1.864 64.160 62.300 -0.005 0.000 0.991 11 V CB -0.741 31.078 31.823 -0.007 0.000 0.634 11 V HN 0.756 nan 8.190 nan 0.000 0.450 12 I N -0.650 119.913 120.570 -0.012 0.000 2.502 12 I HA -0.207 3.962 4.170 -0.000 0.000 0.258 12 I C 2.368 178.476 176.117 -0.016 0.000 1.172 12 I CA 1.819 63.109 61.300 -0.017 0.000 1.430 12 I CB -1.132 36.857 38.000 -0.019 0.000 1.086 12 I HN 0.308 nan 8.210 nan 0.000 0.440 13 L N 1.931 123.148 121.223 -0.010 0.000 1.913 13 L HA -0.122 4.218 4.340 -0.000 0.000 0.217 13 L C 2.641 179.510 176.870 -0.002 0.000 1.086 13 L CA 2.106 56.942 54.840 -0.006 0.000 0.772 13 L CB -1.380 40.677 42.059 -0.003 0.000 0.887 13 L HN 0.133 nan 8.230 nan 0.000 0.432 14 V N 0.188 120.104 119.914 0.004 0.000 2.285 14 V HA -0.418 3.701 4.120 -0.000 0.000 0.259 14 V C 2.541 178.639 176.094 0.007 0.000 1.088 14 V CA 2.271 64.577 62.300 0.011 0.000 1.098 14 V CB -1.332 30.497 31.823 0.010 0.000 0.738 14 V HN 0.636 nan 8.190 nan 0.000 0.461 15 L N 0.093 121.310 121.223 -0.009 0.000 1.934 15 L HA -0.239 4.101 4.340 -0.000 0.000 0.227 15 L C 2.451 179.306 176.870 -0.026 0.000 1.084 15 L CA 3.017 57.841 54.840 -0.027 0.000 0.790 15 L CB -1.693 40.347 42.059 -0.032 0.000 0.896 15 L HN 0.517 nan 8.230 nan 0.000 0.437 16 T N 0.493 115.033 114.554 -0.024 0.000 2.578 16 T HA -0.354 3.996 4.350 -0.000 0.000 0.252 16 T C 1.960 176.663 174.700 0.006 0.000 1.192 16 T CA 2.591 64.680 62.100 -0.019 0.000 1.143 16 T CB -0.800 68.056 68.868 -0.020 0.000 0.848 16 T HN 0.402 nan 8.240 nan 0.000 0.450 17 L N 0.361 121.595 121.223 0.019 0.000 2.127 17 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 17 L C 2.784 179.707 176.870 0.088 0.000 1.089 17 L CA 1.400 56.267 54.840 0.045 0.000 0.757 17 L CB -0.913 41.172 42.059 0.042 0.000 0.899 17 L HN 0.425 nan 8.230 nan 0.000 0.434 18 T N 0.091 114.694 114.554 0.082 0.000 2.623 18 T HA -0.101 4.249 4.350 -0.000 0.000 0.254 18 T C 1.884 176.702 174.700 0.196 0.000 1.075 18 T CA 1.132 63.326 62.100 0.157 0.000 1.177 18 T CB -0.292 68.588 68.868 0.021 0.000 0.869 18 T HN 0.161 nan 8.240 nan 0.000 0.403 19 I N 1.501 122.081 120.570 0.017 0.000 2.356 19 I HA -0.283 3.886 4.170 -0.000 0.000 0.259 19 I C 2.172 178.389 176.117 0.168 0.000 1.096 19 I CA 1.448 62.780 61.300 0.053 0.000 1.389 19 I CB -0.884 37.105 38.000 -0.018 0.000 1.070 19 I HN 0.246 nan 8.210 nan 0.000 0.445 20 L N -0.458 120.850 121.223 0.141 0.000 2.071 20 L HA -0.078 4.262 4.340 -0.000 0.000 0.201 20 L C 2.620 179.625 176.870 0.224 0.000 1.076 20 L CA 0.543 55.475 54.840 0.154 0.000 0.755 20 L CB -0.803 41.301 42.059 0.076 0.000 0.915 20 L HN -0.040 nan 8.230 nan 0.000 0.445 21 V N 0.011 120.053 119.914 0.214 0.000 2.363 21 V HA -0.338 3.782 4.120 -0.000 0.000 0.254 21 V C 2.306 178.529 176.094 0.215 0.000 1.074 21 V CA 2.193 64.607 62.300 0.190 0.000 1.069 21 V CB -0.493 31.432 31.823 0.170 0.000 0.659 21 V HN 0.236 nan 8.190 nan 0.000 0.455 22 F N -2.390 117.626 119.950 0.110 0.000 2.270 22 F HA -0.004 4.523 4.527 0.000 0.000 0.295 22 F C 1.981 177.874 175.800 0.156 0.000 1.087 22 F CA 1.367 59.435 58.000 0.114 0.000 1.365 22 F CB -0.352 38.714 39.000 0.110 0.000 1.056 22 F HN 0.215 nan 8.300 nan 0.000 0.506 23 W N -0.163 121.273 121.300 0.228 0.000 2.480 23 W HA -0.056 4.603 4.660 -0.001 0.000 0.299 23 W C 1.737 178.320 176.519 0.107 0.000 1.187 23 W CA 0.654 58.079 57.345 0.134 0.000 1.347 23 W CB -0.065 29.429 29.460 0.057 0.000 1.121 23 W HN -0.216 nan 8.180 nan 0.000 0.533 24 L N 1.064 122.563 121.223 0.460 0.000 1.989 24 L HA -0.073 4.266 4.340 -0.000 0.000 0.211 24 L C 2.697 179.700 176.870 0.223 0.000 1.071 24 L CA 2.214 57.251 54.840 0.329 0.000 0.749 24 L CB -2.184 40.019 42.059 0.239 0.000 0.890 24 L HN 0.252 nan 8.230 nan 0.000 0.431 25 G N -0.433 108.461 108.800 0.155 0.000 2.624 25 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.221 25 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.221 25 G C 1.680 176.618 174.900 0.063 0.000 1.169 25 G CA 1.697 46.842 45.100 0.075 0.000 0.771 25 G HN 0.293 nan 8.290 nan 0.000 0.598 26 V N -0.557 119.376 119.914 0.032 0.000 2.231 26 V HA -0.091 4.029 4.120 -0.000 0.000 0.240 26 V C 2.077 178.199 176.094 0.046 0.000 1.039 26 V CA 1.623 63.916 62.300 -0.010 0.000 0.998 26 V CB -0.992 30.779 31.823 -0.086 0.000 0.639 26 V HN 0.384 nan 8.190 nan 0.000 0.451 27 Y N 1.174 121.331 120.300 -0.239 0.000 2.143 27 Y HA -0.501 4.049 4.550 -0.000 0.000 0.226 27 Y C 2.462 178.487 175.900 0.209 0.000 1.288 27 Y CA 2.587 60.616 58.100 -0.119 0.000 0.998 27 Y CB -1.297 37.124 38.460 -0.064 0.000 0.792 27 Y HN 0.209 nan 8.280 nan 0.000 0.532 28 A N -1.025 122.010 122.820 0.359 0.000 1.915 28 A HA -0.293 4.026 4.320 -0.000 0.000 0.220 28 A C 2.426 180.129 177.584 0.198 0.000 1.198 28 A CA 3.041 55.236 52.037 0.263 0.000 0.647 28 A CB -1.474 17.633 19.000 0.178 0.000 0.825 28 A HN 0.424 nan 8.150 nan 0.000 0.456 29 V N -1.520 118.470 119.914 0.127 0.000 2.323 29 V HA -0.188 3.931 4.120 -0.000 0.000 0.244 29 V C 2.225 178.345 176.094 0.042 0.000 1.041 29 V CA 1.859 64.197 62.300 0.063 0.000 1.025 29 V CB -1.021 30.818 31.823 0.027 0.000 0.656 29 V HN 0.646 nan 8.190 nan 0.000 0.451 30 F N 0.619 120.495 119.950 -0.125 0.000 2.111 30 F HA -0.304 4.223 4.527 -0.000 0.000 0.300 30 F C 1.985 177.593 175.800 -0.321 0.000 1.088 30 F CA 1.952 59.797 58.000 -0.259 0.000 1.243 30 F CB -0.463 38.289 39.000 -0.414 0.000 0.996 30 F HN 0.127 nan 8.300 nan 0.000 0.483 31 F N 0.673 120.610 119.950 -0.023 0.000 2.051 31 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 31 F C 2.700 178.409 175.800 -0.152 0.000 1.122 31 F CA 1.609 59.537 58.000 -0.119 0.000 1.201 31 F CB -1.502 37.450 39.000 -0.079 0.000 0.978 31 F HN 0.040 nan 8.300 nan 0.000 0.472 32 A N -0.044 122.844 122.820 0.113 0.000 2.093 32 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 32 A C 2.090 179.644 177.584 -0.050 0.000 1.162 32 A CA 1.706 53.761 52.037 0.029 0.000 0.655 32 A CB -0.667 18.345 19.000 0.020 0.000 0.805 32 A HN 0.419 nan 8.150 nan 0.000 0.461 33 R N -0.780 119.636 120.500 -0.141 0.000 2.334 33 R HA 0.156 4.495 4.340 -0.000 0.000 0.216 33 R C 0.987 177.118 176.300 -0.280 0.000 0.905 33 R CA 0.444 56.423 56.100 -0.202 0.000 1.064 33 R CB 0.177 30.342 30.300 -0.225 0.000 1.046 33 R HN 0.421 nan 8.270 nan 0.000 0.508 34 G N 0.000 108.616 108.800 -0.306 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 34 G CA 0.000 44.873 45.100 -0.379 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925