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 3bz1_1_K DATA FIRST_RESID 10 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.600 176.600 0.000 0.000 0.988 10 K CA 0.000 56.290 56.287 0.006 0.000 0.838 10 K CB 0.000 32.509 32.500 0.016 0.000 1.064 11 L N 2.828 124.055 121.223 0.007 0.000 2.499 11 L HA 0.125 4.464 4.340 -0.000 0.000 0.273 11 L C -1.825 175.064 176.870 0.032 0.000 1.195 11 L CA -1.371 53.465 54.840 -0.005 0.000 0.882 11 L CB -0.265 41.807 42.059 0.023 0.000 1.133 11 L HN 0.236 nan 8.230 nan 0.000 0.483 12 P HA -0.119 nan 4.420 nan 0.000 0.259 12 P C 0.530 177.927 177.300 0.161 0.000 1.163 12 P CA 0.246 63.407 63.100 0.101 0.000 0.760 12 P CB 0.511 32.290 31.700 0.133 0.000 0.762 13 E N 4.405 124.656 120.200 0.084 0.000 2.257 13 E HA -0.346 4.004 4.350 -0.000 0.000 0.229 13 E C 1.846 178.462 176.600 0.027 0.000 1.089 13 E CA 2.681 59.111 56.400 0.049 0.000 0.947 13 E CB -0.894 28.821 29.700 0.025 0.000 0.808 13 E HN 0.514 nan 8.360 nan 0.000 0.471 14 A N -0.644 122.168 122.820 -0.012 0.000 1.851 14 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 14 A C 2.221 179.654 177.584 -0.252 0.000 1.195 14 A CA 1.939 53.865 52.037 -0.186 0.000 0.622 14 A CB -1.285 17.480 19.000 -0.391 0.000 0.831 14 A HN 0.507 nan 8.150 nan 0.000 0.444 15 Y N 0.287 120.457 120.300 -0.217 0.000 2.569 15 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 15 Y C 2.634 178.453 175.900 -0.136 0.000 1.144 15 Y CA 0.258 58.140 58.100 -0.362 0.000 1.321 15 Y CB -0.685 37.595 38.460 -0.300 0.000 0.982 15 Y HN 0.353 nan 8.280 nan 0.000 0.558 16 A N 0.815 123.697 122.820 0.104 0.000 1.971 16 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 16 A C 1.938 179.632 177.584 0.183 0.000 1.182 16 A CA 2.207 54.317 52.037 0.120 0.000 0.649 16 A CB -0.977 18.069 19.000 0.077 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.458 17 I N -1.436 119.278 120.570 0.241 0.000 2.700 17 I HA -0.181 3.989 4.170 -0.000 0.000 0.261 17 I C 1.532 177.961 176.117 0.520 0.000 1.219 17 I CA 1.081 62.593 61.300 0.354 0.000 1.463 17 I CB -0.554 37.700 38.000 0.423 0.000 1.092 17 I HN 0.425 nan 8.210 nan 0.000 0.452 18 F N -0.922 119.066 119.950 0.063 0.000 2.695 18 F HA 0.083 4.609 4.527 -0.000 0.000 0.303 18 F C 1.882 177.714 175.800 0.053 0.000 1.091 18 F CA -0.530 57.508 58.000 0.064 0.000 1.300 18 F CB -0.068 38.991 39.000 0.099 0.000 1.071 18 F HN -0.025 nan 8.300 nan 0.000 0.578 19 D N 2.535 123.076 120.400 0.236 0.000 2.177 19 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 19 D C -0.368 175.991 176.300 0.098 0.000 1.002 19 D CA 2.080 56.161 54.000 0.134 0.000 0.845 19 D CB -1.166 39.693 40.800 0.099 0.000 0.960 19 D HN 0.111 nan 8.370 nan 0.000 0.447 20 P HA -0.175 nan 4.420 nan 0.000 0.216 20 P C 1.935 179.253 177.300 0.031 0.000 1.153 20 P CA 1.065 64.188 63.100 0.040 0.000 0.858 20 P CB -0.059 31.654 31.700 0.022 0.000 0.789 21 L N 0.593 121.836 121.223 0.034 0.000 1.976 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 21 L C 2.435 179.334 176.870 0.048 0.000 1.071 21 L CA 1.870 56.721 54.840 0.018 0.000 0.746 21 L CB -1.393 40.663 42.059 -0.004 0.000 0.890 21 L HN -0.232 nan 8.230 nan 0.000 0.432 22 V N -0.062 119.902 119.914 0.084 0.000 2.688 22 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 22 V C 2.131 178.252 176.094 0.045 0.000 1.084 22 V CA 1.668 64.010 62.300 0.071 0.000 1.103 22 V CB -1.167 30.703 31.823 0.078 0.000 0.688 22 V HN 0.472 nan 8.190 nan 0.000 0.480 23 D N 0.117 120.541 120.400 0.040 0.000 2.218 23 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 23 D C 1.903 178.216 176.300 0.020 0.000 0.976 23 D CA 1.120 55.137 54.000 0.028 0.000 0.853 23 D CB 0.238 41.053 40.800 0.024 0.000 0.939 23 D HN 0.432 nan 8.370 nan 0.000 0.481 24 V N 0.260 120.186 119.914 0.019 0.000 3.523 24 V HA 0.031 4.151 4.120 -0.000 0.000 0.255 24 V C 2.455 178.559 176.094 0.017 0.000 1.226 24 V CA 0.070 62.378 62.300 0.012 0.000 1.092 24 V CB 0.321 32.145 31.823 0.003 0.000 0.817 24 V HN 0.134 nan 8.190 nan 0.000 0.458 25 L N 0.566 121.804 121.223 0.025 0.000 2.010 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 25 L C 0.137 177.029 176.870 0.036 0.000 1.077 25 L CA 2.362 57.222 54.840 0.033 0.000 0.773 25 L CB -2.040 40.044 42.059 0.041 0.000 0.892 25 L HN 0.348 nan 8.230 nan 0.000 0.436 26 P HA -0.234 nan 4.420 nan 0.000 0.217 26 P C 1.870 179.193 177.300 0.038 0.000 1.158 26 P CA 1.475 64.596 63.100 0.034 0.000 0.887 26 P CB -0.027 31.688 31.700 0.026 0.000 0.792 27 V N -0.821 119.110 119.914 0.028 0.000 2.759 27 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 27 V C 2.040 178.152 176.094 0.030 0.000 1.080 27 V CA 1.145 63.461 62.300 0.026 0.000 1.101 27 V CB -1.079 30.751 31.823 0.012 0.000 0.698 27 V HN 0.011 nan 8.190 nan 0.000 0.477 28 I N 0.506 121.094 120.570 0.030 0.000 2.091 28 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 28 I C 0.092 176.259 176.117 0.083 0.000 1.046 28 I CA 2.311 63.623 61.300 0.019 0.000 1.306 28 I CB -1.708 36.320 38.000 0.047 0.000 1.018 28 I HN 0.368 nan 8.210 nan 0.000 0.404 29 P HA -0.205 nan 4.420 nan 0.000 0.217 29 P C 1.923 179.362 177.300 0.232 0.000 1.158 29 P CA 1.550 64.819 63.100 0.282 0.000 0.887 29 P CB -0.047 31.750 31.700 0.161 0.000 0.792 30 V N -0.791 119.196 119.914 0.123 0.000 2.324 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 30 V C 2.447 178.591 176.094 0.082 0.000 1.060 30 V CA 1.775 64.131 62.300 0.094 0.000 1.042 30 V CB -1.290 30.565 31.823 0.053 0.000 0.650 30 V HN 0.094 nan 8.190 nan 0.000 0.450 31 L N -1.459 119.769 121.223 0.008 0.000 2.021 31 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 31 L C 2.421 179.244 176.870 -0.079 0.000 1.074 31 L CA 1.907 56.696 54.840 -0.086 0.000 0.760 31 L CB -0.768 41.156 42.059 -0.224 0.000 0.889 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 F N -0.633 119.348 119.950 0.052 0.000 2.069 32 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 32 F C 2.410 178.266 175.800 0.094 0.000 1.113 32 F CA 1.434 59.466 58.000 0.054 0.000 1.214 32 F CB -0.760 38.258 39.000 0.031 0.000 0.978 32 F HN -0.006 nan 8.300 nan 0.000 0.474 33 L N 0.171 121.570 121.223 0.293 0.000 2.081 33 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 33 L C 2.250 179.316 176.870 0.328 0.000 1.080 33 L CA 2.176 57.176 54.840 0.265 0.000 0.754 33 L CB -1.231 40.957 42.059 0.215 0.000 0.893 33 L HN 0.219 nan 8.230 nan 0.000 0.433 34 A N 0.068 123.032 122.820 0.240 0.000 1.841 34 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 34 A C 2.194 179.945 177.584 0.278 0.000 1.195 34 A CA 1.500 53.678 52.037 0.236 0.000 0.611 34 A CB -1.007 18.052 19.000 0.099 0.000 0.835 34 A HN 0.445 nan 8.150 nan 0.000 0.443 35 L N 0.249 121.572 121.223 0.166 0.000 2.034 35 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 35 L C 2.621 179.635 176.870 0.240 0.000 1.077 35 L CA 2.574 57.503 54.840 0.149 0.000 0.769 35 L CB -1.005 41.092 42.059 0.064 0.000 0.890 35 L HN 0.422 nan 8.230 nan 0.000 0.435 36 A N -1.591 121.385 122.820 0.261 0.000 2.042 36 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 36 A C 2.090 179.770 177.584 0.160 0.000 1.167 36 A CA 2.333 54.543 52.037 0.287 0.000 0.649 36 A CB -1.071 18.035 19.000 0.177 0.000 0.809 36 A HN 0.547 nan 8.150 nan 0.000 0.457 37 F N -1.064 118.994 119.950 0.180 0.000 2.317 37 F HA -0.013 4.514 4.527 -0.000 0.000 0.293 37 F C 2.329 178.158 175.800 0.048 0.000 1.085 37 F CA 1.097 59.165 58.000 0.113 0.000 1.390 37 F CB -0.214 38.864 39.000 0.129 0.000 1.077 37 F HN 0.016 nan 8.300 nan 0.000 0.517 38 V N -0.603 119.465 119.914 0.256 0.000 2.255 38 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 38 V C 2.093 178.255 176.094 0.113 0.000 1.051 38 V CA 1.977 64.368 62.300 0.152 0.000 1.018 38 V CB -1.058 30.843 31.823 0.130 0.000 0.641 38 V HN 0.583 nan 8.190 nan 0.000 0.445 39 W N 1.243 122.510 121.300 -0.054 0.000 2.311 39 W HA -0.238 4.422 4.660 -0.000 0.000 0.326 39 W C 2.568 178.966 176.519 -0.201 0.000 1.239 39 W CA 2.116 59.400 57.345 -0.101 0.000 1.258 39 W CB -0.854 28.559 29.460 -0.078 0.000 1.165 39 W HN 0.143 nan 8.180 nan 0.000 0.466 40 Q N 0.386 119.793 119.800 -0.655 0.000 2.152 40 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 40 Q C 2.338 177.657 176.000 -1.136 0.000 0.985 40 Q CA 2.339 57.492 55.803 -1.083 0.000 0.863 40 Q CB -1.420 26.743 28.738 -0.958 0.000 0.904 40 Q HN 0.513 nan 8.270 nan 0.000 0.422 41 A N 0.863 123.163 122.820 -0.868 0.000 1.877 41 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 41 A C 2.353 179.728 177.584 -0.348 0.000 1.186 41 A CA 1.938 53.577 52.037 -0.663 0.000 0.620 41 A CB -0.709 18.184 19.000 -0.178 0.000 0.822 41 A HN 0.378 nan 8.150 nan 0.000 0.443 42 A N -0.977 121.711 122.820 -0.220 0.000 1.902 42 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 42 A C 1.988 179.488 177.584 -0.140 0.000 1.181 42 A CA 1.706 53.681 52.037 -0.103 0.000 0.623 42 A CB -0.877 18.124 19.000 0.001 0.000 0.818 42 A HN 0.755 nan 8.150 nan 0.000 0.443 43 V N 0.489 120.248 119.914 -0.259 0.000 3.490 43 V HA 0.353 4.473 4.120 -0.000 0.000 0.315 43 V C 1.214 177.151 176.094 -0.261 0.000 1.284 43 V CA 0.735 62.889 62.300 -0.243 0.000 1.233 43 V CB -1.496 30.123 31.823 -0.339 0.000 1.101 43 V HN 1.136 nan 8.190 nan 0.000 0.425 44 G N 1.214 109.862 108.800 -0.252 0.000 2.393 44 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.299 44 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.299 44 G C 0.071 174.921 174.900 -0.084 0.000 0.990 44 G CA 0.171 45.187 45.100 -0.140 0.000 1.118 44 G HN 0.670 nan 8.290 nan 0.000 0.513 45 F N -1.897 117.964 119.950 -0.149 0.000 2.305 45 F HA -0.247 4.280 4.527 0.000 0.000 0.161 45 F C 1.541 177.257 175.800 -0.139 0.000 1.027 45 F CA 1.532 59.435 58.000 -0.161 0.000 0.799 45 F CB -0.730 38.213 39.000 -0.096 0.000 0.735 45 F HN 0.585 nan 8.300 nan 0.000 0.809 46 R N 0.000 120.450 120.500 -0.084 0.000 2.786 46 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 46 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 46 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535