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 2hwn_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPPGLTELLQ GYTVEVLRQQ PPDLVDFAVE YFTRLREAR 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.004 0.000 1.063 5 I CA 0.000 61.303 61.300 0.004 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 P HA 0.357 nan 4.420 nan 0.000 0.272 6 P C -2.670 174.634 177.300 0.007 0.000 1.230 6 P CA -1.036 62.065 63.100 0.002 0.000 0.788 6 P CB -0.306 31.392 31.700 -0.003 0.000 0.949 7 P HA 0.127 nan 4.420 nan 0.000 0.261 7 P C 0.965 178.276 177.300 0.018 0.000 1.183 7 P CA 1.188 64.296 63.100 0.012 0.000 0.761 7 P CB -0.100 31.606 31.700 0.010 0.000 0.785 8 G N 2.225 111.041 108.800 0.026 0.000 2.179 8 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.260 8 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.260 8 G C 0.662 175.591 174.900 0.049 0.000 0.977 8 G CA 0.280 45.403 45.100 0.039 0.000 0.641 8 G HN 0.562 nan 8.290 nan 0.000 0.533 9 L N 1.132 122.377 121.223 0.036 0.000 2.017 9 L HA 0.099 4.437 4.340 -0.003 0.000 0.208 9 L C 2.767 179.672 176.870 0.058 0.000 1.073 9 L CA 3.423 58.286 54.840 0.038 0.000 0.745 9 L CB -1.088 40.983 42.059 0.019 0.000 0.894 9 L HN 0.269 nan 8.230 nan 0.000 0.432 10 T N -0.610 113.975 114.554 0.052 0.000 2.720 10 T HA -0.178 4.170 4.350 -0.003 0.000 0.268 10 T C 1.693 176.441 174.700 0.079 0.000 1.037 10 T CA 1.668 63.803 62.100 0.058 0.000 1.144 10 T CB -0.232 68.662 68.868 0.044 0.000 0.864 10 T HN 0.332 nan 8.240 nan 0.000 0.444 11 E N 0.982 121.231 120.200 0.081 0.000 2.077 11 E HA 0.016 4.364 4.350 -0.003 0.000 0.193 11 E C 2.166 178.856 176.600 0.149 0.000 0.989 11 E CA 0.666 57.125 56.400 0.098 0.000 0.800 11 E CB -0.486 29.264 29.700 0.083 0.000 0.746 11 E HN 0.405 nan 8.360 nan 0.000 0.452 12 L N 0.011 121.338 121.223 0.172 0.000 2.046 12 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 12 L C 2.293 179.351 176.870 0.312 0.000 1.077 12 L CA 0.956 55.968 54.840 0.286 0.000 0.747 12 L CB -0.435 41.778 42.059 0.257 0.000 0.896 12 L HN 0.179 nan 8.230 nan 0.000 0.432 13 L N -0.722 120.627 121.223 0.209 0.000 2.056 13 L HA -0.222 4.116 4.340 -0.003 0.000 0.207 13 L C 2.667 179.645 176.870 0.179 0.000 1.078 13 L CA 1.050 56.011 54.840 0.201 0.000 0.749 13 L CB -0.465 41.670 42.059 0.127 0.000 0.901 13 L HN 0.283 nan 8.230 nan 0.000 0.433 14 Q N 0.514 120.392 119.800 0.131 0.000 2.084 14 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 14 Q C 2.117 178.165 176.000 0.079 0.000 0.978 14 Q CA 1.994 57.850 55.803 0.090 0.000 0.844 14 Q CB -0.545 28.236 28.738 0.072 0.000 0.898 14 Q HN 0.375 nan 8.270 nan 0.000 0.426 15 G N -0.574 108.302 108.800 0.127 0.000 2.446 15 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.217 15 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.217 15 G C 1.348 176.210 174.900 -0.064 0.000 1.168 15 G CA 0.960 46.145 45.100 0.142 0.000 0.771 15 G HN 0.538 nan 8.290 nan 0.000 0.551 16 Y N 1.663 121.759 120.300 -0.340 0.000 2.163 16 Y HA -0.132 4.417 4.550 -0.001 0.000 0.288 16 Y C 3.112 178.844 175.900 -0.280 0.000 1.136 16 Y CA 2.370 60.023 58.100 -0.745 0.000 1.147 16 Y CB -0.384 37.780 38.460 -0.493 0.000 0.987 16 Y HN 0.189 nan 8.280 nan 0.000 0.509 17 T N -0.293 114.194 114.554 -0.111 0.000 2.708 17 T HA -0.220 4.128 4.350 -0.003 0.000 0.266 17 T C 1.961 176.551 174.700 -0.184 0.000 1.037 17 T CA 1.611 63.627 62.100 -0.140 0.000 1.146 17 T CB -0.882 68.003 68.868 0.029 0.000 0.865 17 T HN 0.302 nan 8.240 nan 0.000 0.435 18 V N 1.455 121.300 119.914 -0.114 0.000 2.515 18 V HA -0.116 4.002 4.120 -0.003 0.000 0.250 18 V C 2.447 178.466 176.094 -0.126 0.000 1.058 18 V CA 1.664 63.910 62.300 -0.090 0.000 1.064 18 V CB -0.391 31.413 31.823 -0.032 0.000 0.675 18 V HN 0.365 nan 8.190 nan 0.000 0.461 19 E N -0.218 119.886 120.200 -0.161 0.000 2.107 19 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 19 E C 2.251 178.665 176.600 -0.310 0.000 0.982 19 E CA 1.276 57.602 56.400 -0.123 0.000 0.809 19 E CB -0.441 29.292 29.700 0.054 0.000 0.756 19 E HN 0.529 nan 8.360 nan 0.000 0.459 20 V N 1.692 121.331 119.914 -0.459 0.000 2.332 20 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 20 V C 2.479 178.365 176.094 -0.348 0.000 1.055 20 V CA 1.418 63.387 62.300 -0.553 0.000 1.038 20 V CB -0.515 30.990 31.823 -0.529 0.000 0.651 20 V HN 0.223 nan 8.190 nan 0.000 0.450 21 L N -0.835 120.245 121.223 -0.238 0.000 2.093 21 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 21 L C 2.731 179.517 176.870 -0.140 0.000 1.085 21 L CA 1.526 56.271 54.840 -0.158 0.000 0.755 21 L CB -0.588 41.405 42.059 -0.109 0.000 0.904 21 L HN 0.239 nan 8.230 nan 0.000 0.435 22 R N -0.334 120.082 120.500 -0.140 0.000 2.073 22 R HA -0.091 4.247 4.340 -0.003 0.000 0.229 22 R C 2.195 178.420 176.300 -0.126 0.000 1.120 22 R CA 1.128 57.166 56.100 -0.104 0.000 0.967 22 R CB -0.044 30.214 30.300 -0.070 0.000 0.862 22 R HN 0.454 nan 8.270 nan 0.000 0.436 23 Q N -0.022 119.660 119.800 -0.196 0.000 2.391 23 Q HA 0.055 4.393 4.340 -0.003 0.000 0.211 23 Q C -0.329 175.524 176.000 -0.245 0.000 0.908 23 Q CA -0.040 55.634 55.803 -0.214 0.000 0.920 23 Q CB 0.724 29.297 28.738 -0.275 0.000 1.056 23 Q HN 0.225 nan 8.270 nan 0.000 0.523 24 Q N 1.433 121.063 119.800 -0.284 0.000 2.454 24 Q HA -0.129 4.209 4.340 -0.003 0.000 0.341 24 Q C -2.318 173.528 176.000 -0.256 0.000 1.437 24 Q CA -0.130 55.531 55.803 -0.237 0.000 0.935 24 Q CB -1.292 27.358 28.738 -0.146 0.000 1.164 24 Q HN 0.344 nan 8.270 nan 0.000 0.373 25 P HA 0.058 nan 4.420 nan 0.000 0.271 25 P C -1.957 175.253 177.300 -0.150 0.000 1.218 25 P CA -1.103 61.805 63.100 -0.321 0.000 0.780 25 P CB 0.578 31.923 31.700 -0.592 0.000 0.901 26 P HA -0.031 nan 4.420 nan 0.000 0.220 26 P C -0.137 177.164 177.300 0.000 0.000 1.148 26 P CA 1.429 64.513 63.100 -0.027 0.000 0.803 26 P CB 0.251 31.949 31.700 -0.004 0.000 0.782 27 D N -1.958 118.461 120.400 0.032 0.000 2.855 27 D HA 0.199 4.837 4.640 -0.003 0.000 0.241 27 D C 0.843 177.222 176.300 0.132 0.000 1.277 27 D CA -0.402 53.640 54.000 0.070 0.000 0.918 27 D CB 0.962 41.808 40.800 0.077 0.000 1.462 27 D HN -0.272 nan 8.370 nan 0.000 0.559 28 L N 2.961 124.266 121.223 0.136 0.000 2.046 28 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 28 L C 2.408 179.464 176.870 0.310 0.000 1.077 28 L CA 1.085 56.068 54.840 0.238 0.000 0.747 28 L CB -0.494 41.688 42.059 0.204 0.000 0.896 28 L HN 0.538 nan 8.230 nan 0.000 0.432 29 V N -2.336 117.697 119.914 0.198 0.000 2.488 29 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 29 V C 1.973 178.170 176.094 0.172 0.000 1.046 29 V CA 1.646 64.045 62.300 0.165 0.000 1.053 29 V CB -0.404 31.477 31.823 0.098 0.000 0.679 29 V HN 0.286 nan 8.190 nan 0.000 0.458 30 D N 0.283 120.782 120.400 0.165 0.000 2.116 30 D HA -0.197 4.441 4.640 -0.003 0.000 0.193 30 D C 1.832 178.261 176.300 0.214 0.000 0.998 30 D CA 2.058 56.153 54.000 0.158 0.000 0.836 30 D CB -0.482 40.402 40.800 0.140 0.000 0.951 30 D HN 0.582 nan 8.370 nan 0.000 0.449 31 F N 1.429 121.457 119.950 0.130 0.000 2.134 31 F HA -0.129 4.396 4.527 -0.003 0.000 0.299 31 F C 2.201 178.161 175.800 0.267 0.000 1.097 31 F CA 1.355 59.449 58.000 0.156 0.000 1.264 31 F CB -0.348 38.711 39.000 0.099 0.000 1.001 31 F HN -0.062 nan 8.300 nan 0.000 0.479 32 A N -0.227 122.786 122.820 0.323 0.000 1.877 32 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 32 A C 2.341 180.054 177.584 0.214 0.000 1.186 32 A CA 2.066 54.242 52.037 0.232 0.000 0.620 32 A CB -1.396 17.689 19.000 0.141 0.000 0.822 32 A HN 0.246 nan 8.150 nan 0.000 0.443 33 V N 0.082 120.087 119.914 0.151 0.000 2.287 33 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 33 V C 2.445 178.577 176.094 0.063 0.000 1.053 33 V CA 2.483 64.852 62.300 0.116 0.000 1.027 33 V CB -0.964 30.907 31.823 0.080 0.000 0.646 33 V HN 0.665 nan 8.190 nan 0.000 0.447 34 E N -1.006 119.197 120.200 0.004 0.000 2.051 34 E HA -0.263 4.085 4.350 -0.003 0.000 0.192 34 E C 2.111 178.621 176.600 -0.151 0.000 0.991 34 E CA 1.885 58.249 56.400 -0.059 0.000 0.799 34 E CB -0.333 29.338 29.700 -0.047 0.000 0.748 34 E HN 0.745 nan 8.360 nan 0.000 0.449 35 Y N 0.203 120.225 120.300 -0.463 0.000 2.145 35 Y HA -0.235 4.312 4.550 -0.004 0.000 0.286 35 Y C 1.801 177.447 175.900 -0.424 0.000 1.145 35 Y CA 1.659 59.400 58.100 -0.598 0.000 1.148 35 Y CB -0.244 37.646 38.460 -0.951 0.000 0.981 35 Y HN -0.030 nan 8.280 nan 0.000 0.507 36 F N -0.646 119.294 119.950 -0.017 0.000 2.325 36 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 36 F C 2.345 178.076 175.800 -0.115 0.000 1.090 36 F CA 1.428 59.386 58.000 -0.070 0.000 1.392 36 F CB -0.609 38.397 39.000 0.009 0.000 1.053 36 F HN -0.047 nan 8.300 nan 0.000 0.521 37 T N -0.222 114.360 114.554 0.046 0.000 2.777 37 T HA -0.149 4.199 4.350 -0.003 0.000 0.266 37 T C 2.004 176.667 174.700 -0.060 0.000 1.040 37 T CA 1.147 63.247 62.100 -0.000 0.000 1.141 37 T CB -0.221 68.648 68.868 0.001 0.000 0.868 37 T HN 0.179 nan 8.240 nan 0.000 0.444 38 R N 0.566 120.988 120.500 -0.130 0.000 2.083 38 R HA 0.004 4.342 4.340 -0.003 0.000 0.237 38 R C 2.479 178.674 176.300 -0.174 0.000 1.137 38 R CA 1.155 57.159 56.100 -0.161 0.000 0.951 38 R CB -0.573 29.592 30.300 -0.225 0.000 0.851 38 R HN 0.342 nan 8.270 nan 0.000 0.434 39 L N -0.009 121.066 121.223 -0.246 0.000 2.017 39 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 39 L C 2.748 179.574 176.870 -0.073 0.000 1.073 39 L CA 1.509 56.237 54.840 -0.186 0.000 0.745 39 L CB -0.489 41.454 42.059 -0.193 0.000 0.894 39 L HN 0.225 nan 8.230 nan 0.000 0.432 40 R N 0.155 120.635 120.500 -0.034 0.000 2.091 40 R HA -0.180 4.159 4.340 -0.003 0.000 0.238 40 R C 2.201 178.487 176.300 -0.024 0.000 1.136 40 R CA 1.389 57.481 56.100 -0.013 0.000 0.959 40 R CB 0.016 30.318 30.300 0.003 0.000 0.856 40 R HN 0.267 nan 8.270 nan 0.000 0.437 41 E N 0.120 120.299 120.200 -0.036 0.000 2.150 41 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 41 E C 1.816 178.395 176.600 -0.035 0.000 0.985 41 E CA 1.215 57.596 56.400 -0.033 0.000 0.814 41 E CB -0.176 29.502 29.700 -0.035 0.000 0.752 41 E HN 0.497 nan 8.360 nan 0.000 0.466 42 A N 1.382 124.173 122.820 -0.048 0.000 2.015 42 A HA -0.021 4.297 4.320 -0.003 0.000 0.219 42 A C 1.904 179.470 177.584 -0.030 0.000 1.163 42 A CA 1.323 53.334 52.037 -0.044 0.000 0.646 42 A CB -0.558 18.405 19.000 -0.063 0.000 0.806 42 A HN 0.223 nan 8.150 nan 0.000 0.448 43 R N 0.000 120.484 120.500 -0.026 0.000 2.786 43 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 43 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 43 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 43 R HN 0.000 nan 8.270 nan 0.000 0.535