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 1rim_11_A DATA FIRST_RESID 1 DATA SEQUENCE YKFACPECPK RFMRSDHLSK HITLHELLGE ERR 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 Y HA 0.000 4.595 4.550 0.076 0.000 0.201 1 Y C 0.000 175.945 175.900 0.075 0.000 1.272 1 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 1 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 2 K N 2.607 123.130 120.400 0.205 0.000 3.439 2 K HA 0.277 4.690 4.320 0.155 0.000 0.170 2 K C -1.615 175.131 176.600 0.243 0.000 1.035 2 K CA 0.121 56.513 56.287 0.175 0.000 0.794 2 K CB 1.240 33.809 32.500 0.116 0.000 0.795 2 K HN 0.410 8.766 8.250 0.176 0.000 0.519 3 F N 0.110 120.112 119.950 0.086 0.000 2.722 3 F HA 0.095 4.638 4.527 0.027 0.000 0.336 3 F C -2.872 172.992 175.800 0.107 0.000 1.216 3 F CA 0.296 58.327 58.000 0.053 0.000 1.065 3 F CB 3.308 42.303 39.000 -0.007 0.000 1.325 3 F HN -0.265 8.230 8.300 0.326 0.000 0.524 4 A N 6.818 129.592 122.820 -0.077 0.000 2.350 4 A HA 1.084 5.760 4.320 0.244 -0.210 0.324 4 A C -0.719 176.833 177.584 -0.055 0.000 1.118 4 A CA -1.686 50.377 52.037 0.045 0.000 0.783 4 A CB 2.673 21.694 19.000 0.035 0.000 1.236 4 A HN 0.157 8.089 8.150 -0.365 0.000 0.457 5 C N 3.439 122.771 119.300 0.053 0.000 2.727 5 C HA -0.063 4.437 4.460 0.067 0.000 0.401 5 C C -0.013 175.050 174.990 0.121 0.000 1.294 5 C CA -0.830 58.258 59.018 0.116 0.000 2.134 5 C CB 0.012 27.951 27.740 0.333 0.000 2.724 5 C HN 0.183 8.492 8.230 0.132 0.000 0.677 6 P HA -0.109 4.324 4.420 0.021 0.000 0.226 6 P C -0.718 176.641 177.300 0.097 0.000 1.153 6 P CA 1.636 64.775 63.100 0.064 0.000 0.777 6 P CB 0.247 31.970 31.700 0.038 0.000 0.794 7 E N -2.609 117.708 120.200 0.195 0.000 2.152 7 E HA -0.045 4.365 4.350 0.100 0.000 0.195 7 E C -0.544 176.223 176.600 0.277 0.000 0.934 7 E CA 0.203 56.714 56.400 0.185 0.000 0.869 7 E CB 1.319 31.043 29.700 0.041 0.000 0.842 7 E HN 0.393 8.895 8.360 0.318 0.049 0.472 8 C N -2.241 117.311 119.300 0.420 0.000 2.401 8 C HA 0.454 5.031 4.460 0.195 0.000 0.356 8 C C -0.693 174.375 174.990 0.130 0.000 1.192 8 C CA -3.998 55.158 59.018 0.230 0.000 2.028 8 C CB 2.087 29.901 27.740 0.124 0.000 2.344 8 C HN -0.577 8.022 8.230 0.615 0.000 0.525 9 P HA -0.008 4.445 4.420 0.055 0.000 0.255 9 P C -1.058 176.273 177.300 0.053 0.000 1.248 9 P CA 0.387 63.521 63.100 0.056 0.000 0.807 9 P CB 0.100 31.821 31.700 0.035 0.000 1.150 10 K N 0.696 121.125 120.400 0.050 0.000 2.491 10 K HA -0.183 4.091 4.320 -0.076 0.000 0.279 10 K C -0.401 176.271 176.600 0.119 0.000 1.026 10 K CA 0.502 56.780 56.287 -0.015 0.000 1.070 10 K CB 0.231 32.643 32.500 -0.146 0.000 0.887 10 K HN -0.154 8.060 8.250 0.050 0.066 0.481 11 R N 1.829 122.345 120.500 0.027 0.000 2.229 11 R HA 0.380 5.080 4.340 0.325 -0.165 0.332 11 R C -0.333 176.097 176.300 0.216 0.000 0.989 11 R CA -1.029 55.183 56.100 0.187 0.000 0.842 11 R CB 0.376 30.743 30.300 0.112 0.000 1.119 11 R HN 0.085 8.309 8.270 -0.077 0.000 0.456 12 F N 3.930 123.993 119.950 0.189 0.000 2.377 12 F HA 0.454 5.169 4.527 0.314 0.000 0.335 12 F C 0.402 176.370 175.800 0.279 0.000 1.099 12 F CA -2.251 55.906 58.000 0.262 0.000 1.072 12 F CB 1.700 40.802 39.000 0.169 0.000 1.417 12 F HN 0.674 9.483 8.300 0.849 0.000 0.495 13 M N -0.108 119.656 119.600 0.274 0.000 2.357 13 M HA -0.084 4.008 4.480 -0.646 0.000 0.266 13 M C -0.128 175.925 176.300 -0.411 0.000 1.095 13 M CA 2.689 57.770 55.300 -0.366 0.000 1.156 13 M CB 1.142 33.460 32.600 -0.470 0.000 1.365 13 M HN 0.030 8.646 8.290 0.544 0.000 0.447 14 R N -4.285 115.850 120.500 -0.609 0.000 2.808 14 R HA 0.294 4.369 4.340 -0.443 0.000 0.272 14 R C -1.091 174.844 176.300 -0.607 0.000 0.995 14 R CA -1.264 54.474 56.100 -0.603 0.000 0.917 14 R CB 2.325 32.192 30.300 -0.721 0.000 1.217 14 R HN -0.896 6.967 8.270 -0.678 0.000 0.471 15 S N 1.137 116.279 115.700 -0.930 0.000 2.370 15 S HA -0.398 2.467 4.470 -2.675 0.000 0.226 15 S C 1.358 175.572 174.600 -0.643 0.000 1.033 15 S CA 3.364 60.651 58.200 -1.522 0.000 1.011 15 S CB -0.257 62.073 63.200 -1.449 0.000 0.852 15 S HN 0.352 8.199 8.310 -0.772 0.000 0.457 16 D N -1.571 118.609 120.400 -0.366 0.000 2.178 16 D HA -0.264 4.298 4.640 -0.130 0.000 0.201 16 D C 2.159 178.463 176.300 0.006 0.000 0.980 16 D CA 3.043 56.965 54.000 -0.131 0.000 0.842 16 D CB -1.172 39.597 40.800 -0.052 0.000 0.948 16 D HN 0.636 8.762 8.370 -0.393 0.008 0.472 17 H N -0.258 118.728 119.070 -0.140 0.000 2.457 17 H HA -0.247 4.345 4.556 0.061 0.000 0.297 17 H C 2.051 177.278 175.328 -0.169 0.000 1.092 17 H CA 1.687 57.734 56.048 -0.001 0.000 1.309 17 H CB 0.152 30.024 29.762 0.183 0.000 1.382 17 H HN -0.622 7.519 8.280 -0.030 0.121 0.535 18 L N -2.409 118.582 121.223 -0.387 0.000 2.189 18 L HA 0.032 3.714 4.340 -1.096 0.000 0.199 18 L C 1.646 178.445 176.870 -0.119 0.000 1.074 18 L CA 2.004 56.451 54.840 -0.655 0.000 0.783 18 L CB 0.428 42.099 42.059 -0.646 0.000 0.955 18 L HN -0.517 7.377 8.230 -0.313 0.148 0.460 19 S N -0.047 115.609 115.700 -0.073 0.000 2.409 19 S HA -0.511 3.980 4.470 0.036 0.000 0.237 19 S C 2.447 177.074 174.600 0.045 0.000 1.060 19 S CA 4.128 62.331 58.200 0.004 0.000 1.052 19 S CB -0.316 62.868 63.200 -0.026 0.000 0.871 19 S HN 0.156 8.380 8.310 -0.144 0.000 0.465 20 K N -1.687 118.747 120.400 0.058 0.000 2.186 20 K HA -0.157 4.199 4.320 0.060 0.000 0.202 20 K C 1.734 178.420 176.600 0.143 0.000 1.052 20 K CA 2.101 58.438 56.287 0.083 0.000 0.965 20 K CB 0.146 32.690 32.500 0.074 0.000 0.746 20 K HN -0.671 7.586 8.250 0.040 0.017 0.457 21 H N -0.432 118.681 119.070 0.071 0.000 2.436 21 H HA -0.085 4.565 4.556 0.157 0.000 0.294 21 H C 1.892 177.349 175.328 0.214 0.000 1.048 21 H CA 3.069 59.211 56.048 0.157 0.000 1.353 21 H CB 0.492 30.416 29.762 0.271 0.000 1.414 21 H HN -0.560 7.743 8.280 0.222 0.111 0.536 22 I N -1.807 119.000 120.570 0.395 0.000 2.202 22 I HA -0.269 4.310 4.170 0.680 0.000 0.242 22 I C 1.762 177.919 176.117 0.068 0.000 1.091 22 I CA 3.651 65.157 61.300 0.342 0.000 1.368 22 I CB -0.692 37.449 38.000 0.235 0.000 1.058 22 I HN 0.920 9.188 8.210 0.301 0.122 0.410 23 T N 0.239 114.825 114.554 0.053 0.000 2.822 23 T HA -0.316 4.029 4.350 -0.008 0.000 0.270 23 T C 0.731 175.419 174.700 -0.021 0.000 1.064 23 T CA 4.336 66.440 62.100 0.007 0.000 1.131 23 T CB 0.111 68.989 68.868 0.018 0.000 0.858 23 T HN -0.263 8.026 8.240 0.082 0.000 0.483 24 L N -6.235 114.974 121.223 -0.023 0.000 2.362 24 L HA 0.340 4.659 4.340 -0.036 0.000 0.204 24 L C 0.926 177.750 176.870 -0.076 0.000 1.060 24 L CA 1.880 56.694 54.840 -0.044 0.000 0.827 24 L CB -0.245 41.795 42.059 -0.031 0.000 1.027 24 L HN -1.040 7.052 8.230 0.000 0.138 0.474 25 H N 1.566 120.499 119.070 -0.229 0.000 2.423 25 H HA -0.118 4.500 4.556 -0.200 -0.182 0.297 25 H C 1.289 176.576 175.328 -0.068 0.000 1.075 25 H CA 2.703 58.603 56.048 -0.247 0.000 1.342 25 H CB 0.257 29.645 29.762 -0.623 0.000 1.395 25 H HN 0.593 8.691 8.280 -0.106 0.118 0.530 26 E N -1.768 118.107 120.200 -0.541 0.000 2.274 26 E HA -0.208 3.942 4.350 -0.650 -0.190 0.194 26 E C 0.422 176.896 176.600 -0.210 0.000 0.996 26 E CA 1.669 57.795 56.400 -0.456 0.000 0.840 26 E CB 0.008 29.546 29.700 -0.269 0.000 0.772 26 E HN 0.274 8.300 8.360 -0.316 0.144 0.491 27 L N -1.302 119.838 121.223 -0.138 0.000 2.327 27 L HA -0.027 4.271 4.340 -0.069 0.000 0.192 27 L C 0.961 177.800 176.870 -0.052 0.000 1.158 27 L CA 1.457 56.253 54.840 -0.075 0.000 0.813 27 L CB 0.485 42.513 42.059 -0.051 0.000 1.021 27 L HN -0.868 7.115 8.230 -0.141 0.163 0.481 28 L N -6.177 115.023 121.223 -0.039 0.000 2.491 28 L HA 0.658 4.991 4.340 -0.012 0.000 0.264 28 L C -0.977 175.892 176.870 -0.002 0.000 1.053 28 L CA -1.022 53.808 54.840 -0.017 0.000 0.858 28 L CB 1.668 43.719 42.059 -0.012 0.000 1.519 28 L HN 0.076 8.279 8.230 -0.045 0.000 0.508 29 G N -3.195 105.612 108.800 0.011 0.000 3.712 29 G HA2 0.237 4.219 3.960 0.038 0.000 0.327 29 G HA3 0.237 4.221 3.960 0.041 0.000 0.327 29 G C -1.180 173.732 174.900 0.020 0.000 1.566 29 G CA 0.296 45.414 45.100 0.029 0.000 0.953 29 G HN 0.180 8.474 8.290 0.007 0.000 0.488 30 E N 1.364 121.571 120.200 0.011 0.000 4.170 30 E HA 0.043 4.402 4.350 0.016 0.000 0.215 30 E C -1.156 175.455 176.600 0.019 0.000 1.119 30 E CA -0.401 56.007 56.400 0.013 0.000 1.396 30 E CB 0.912 30.617 29.700 0.008 0.000 1.182 30 E HN 0.086 8.447 8.360 0.001 0.000 0.438 31 E N 0.398 120.616 120.200 0.031 0.000 2.179 31 E HA 0.205 4.589 4.350 0.057 0.000 0.275 31 E C -0.086 176.540 176.600 0.044 0.000 0.945 31 E CA -0.721 55.714 56.400 0.058 0.000 0.792 31 E CB 0.993 30.764 29.700 0.119 0.000 1.125 31 E HN -0.096 8.284 8.360 0.033 0.000 0.397 32 R N 2.365 122.887 120.500 0.036 0.000 2.368 32 R HA 0.360 4.705 4.340 0.008 0.000 0.302 32 R C -0.138 176.159 176.300 -0.005 0.000 1.002 32 R CA -0.158 55.950 56.100 0.012 0.000 0.929 32 R CB 0.934 31.239 30.300 0.008 0.000 1.073 32 R HN 0.143 8.441 8.270 0.047 0.000 0.464 33 R N 0.000 120.486 120.500 -0.023 0.000 2.786 33 R HA 0.000 4.307 4.340 -0.055 0.000 0.208 33 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 33 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 33 R HN 0.000 8.260 8.270 -0.017 0.000 0.535