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 2bni_1_D DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKGHHIC NELARIKKLL GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 nan 56.100 nan 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 0.776 120.375 119.600 -0.001 0.000 2.134 2 M HA 0.118 4.598 4.480 0.000 0.000 0.262 2 M C 2.786 179.086 176.300 -0.001 0.000 1.076 2 M CA 3.303 58.602 55.300 -0.001 0.000 1.143 2 M CB -0.425 32.175 32.600 -0.001 0.000 1.346 2 M HN 1.016 nan 8.290 nan 0.000 0.421 3 K N -0.114 120.285 120.400 -0.001 0.000 2.103 3 K HA -0.147 4.173 4.320 0.000 0.000 0.207 3 K C 1.977 178.575 176.600 -0.002 0.000 1.048 3 K CA 2.401 58.687 56.287 -0.001 0.000 0.930 3 K CB -2.045 30.455 32.500 -0.001 0.000 0.716 3 K HN 0.666 nan 8.250 nan 0.000 0.444 4 Q N 0.628 120.426 119.800 -0.002 0.000 2.050 4 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 4 Q C 2.384 178.382 176.000 -0.004 0.000 0.980 4 Q CA 1.708 57.509 55.803 -0.003 0.000 0.840 4 Q CB -0.623 28.113 28.738 -0.003 0.000 0.898 4 Q HN 0.747 nan 8.270 nan 0.000 0.424 5 I N 0.181 120.749 120.570 -0.004 0.000 2.163 5 I HA -0.303 3.867 4.170 0.000 0.000 0.243 5 I C 2.599 178.713 176.117 -0.005 0.000 1.085 5 I CA 1.911 63.208 61.300 -0.004 0.000 1.347 5 I CB -0.269 37.729 38.000 -0.004 0.000 1.044 5 I HN 0.504 nan 8.210 nan 0.000 0.408 6 E N 0.697 120.895 120.200 -0.003 0.000 2.051 6 E HA -0.226 4.125 4.350 0.000 0.000 0.192 6 E C 1.796 178.394 176.600 -0.004 0.000 0.991 6 E CA 1.425 57.823 56.400 -0.003 0.000 0.799 6 E CB -0.049 29.651 29.700 -0.001 0.000 0.748 6 E HN 0.403 nan 8.360 nan 0.000 0.449 7 D N 0.308 120.706 120.400 -0.004 0.000 2.144 7 D HA -0.153 4.487 4.640 0.000 0.000 0.199 7 D C 1.812 178.107 176.300 -0.008 0.000 0.984 7 D CA 1.009 55.007 54.000 -0.005 0.000 0.834 7 D CB -0.064 40.734 40.800 -0.004 0.000 0.955 7 D HN -0.069 nan 8.370 nan 0.000 0.465 8 K N 0.527 120.922 120.400 -0.009 0.000 2.097 8 K HA 0.017 4.337 4.320 0.000 0.000 0.205 8 K C 2.107 178.697 176.600 -0.016 0.000 1.050 8 K CA 0.559 56.839 56.287 -0.012 0.000 0.938 8 K CB -0.372 32.122 32.500 -0.010 0.000 0.718 8 K HN 0.103 nan 8.250 nan 0.000 0.442 9 L N 0.280 121.494 121.223 -0.015 0.000 2.083 9 L HA -0.147 4.193 4.340 0.000 0.000 0.209 9 L C 2.331 179.186 176.870 -0.026 0.000 1.083 9 L CA 1.437 56.266 54.840 -0.019 0.000 0.752 9 L CB -0.368 41.683 42.059 -0.013 0.000 0.899 9 L HN 0.233 nan 8.230 nan 0.000 0.433 10 E N 0.411 120.601 120.200 -0.017 0.000 2.106 10 E HA -0.250 4.101 4.350 0.000 0.000 0.192 10 E C 2.010 178.595 176.600 -0.026 0.000 0.984 10 E CA 1.198 57.588 56.400 -0.016 0.000 0.806 10 E CB 0.023 29.721 29.700 -0.003 0.000 0.750 10 E HN 0.383 nan 8.360 nan 0.000 0.458 11 E N -0.049 120.137 120.200 -0.023 0.000 2.058 11 E HA -0.207 4.144 4.350 0.000 0.000 0.194 11 E C 2.068 178.644 176.600 -0.040 0.000 0.997 11 E CA 1.520 57.904 56.400 -0.026 0.000 0.801 11 E CB -0.192 29.496 29.700 -0.021 0.000 0.746 11 E HN 0.372 nan 8.360 nan 0.000 0.450 12 I N 0.911 121.455 120.570 -0.043 0.000 2.252 12 I HA -0.258 3.913 4.170 0.000 0.000 0.245 12 I C 2.449 178.508 176.117 -0.097 0.000 1.102 12 I CA 0.838 62.106 61.300 -0.052 0.000 1.385 12 I CB -0.232 37.743 38.000 -0.041 0.000 1.064 12 I HN 0.271 nan 8.210 nan 0.000 0.414 13 L N -2.128 119.017 121.223 -0.130 0.000 2.313 13 L HA 0.095 4.436 4.340 0.000 0.000 0.214 13 L C 2.112 178.705 176.870 -0.461 0.000 1.119 13 L CA 1.314 55.995 54.840 -0.264 0.000 0.809 13 L CB -0.844 41.094 42.059 -0.200 0.000 0.933 13 L HN -0.092 nan 8.230 nan 0.000 0.449 14 S N -0.173 115.399 115.700 -0.213 0.000 2.470 14 S HA -0.025 4.445 4.470 0.000 0.000 0.225 14 S C 1.851 176.438 174.600 -0.022 0.000 1.006 14 S CA 0.940 59.086 58.200 -0.089 0.000 0.934 14 S CB -0.128 63.082 63.200 0.016 0.000 0.778 14 S HN 0.432 nan 8.310 nan 0.000 0.517 15 K N 2.183 122.559 120.400 -0.040 0.000 2.167 15 K HA 0.111 4.431 4.320 0.000 0.000 0.203 15 K C 1.986 178.610 176.600 0.040 0.000 1.052 15 K CA 1.225 57.526 56.287 0.023 0.000 0.956 15 K CB -1.013 31.487 32.500 0.001 0.000 0.735 15 K HN 0.243 nan 8.250 nan 0.000 0.451 16 G N -0.407 108.354 108.800 -0.065 0.000 2.442 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 16 G C 1.188 176.087 174.900 -0.001 0.000 1.141 16 G CA 1.242 46.304 45.100 -0.064 0.000 0.763 16 G HN 0.548 nan 8.290 nan 0.000 0.554 17 H N -1.583 117.517 119.070 0.050 0.000 2.423 17 H HA -0.044 4.512 4.556 0.000 0.000 0.297 17 H C 2.335 177.694 175.328 0.052 0.000 1.075 17 H CA 1.132 57.205 56.048 0.041 0.000 1.342 17 H CB 0.000 29.787 29.762 0.041 0.000 1.395 17 H HN 0.545 nan 8.280 nan 0.000 0.530 18 H N 0.870 120.006 119.070 0.110 0.000 2.321 18 H HA -0.102 4.454 4.556 0.000 0.000 0.300 18 H C 2.102 177.455 175.328 0.042 0.000 1.087 18 H CA 1.726 57.810 56.048 0.061 0.000 1.319 18 H CB -0.282 29.501 29.762 0.035 0.000 1.379 18 H HN 0.250 nan 8.280 nan 0.000 0.501 19 I N -0.468 120.092 120.570 -0.017 0.000 2.208 19 I HA -0.381 3.789 4.170 0.000 0.000 0.245 19 I C 2.438 178.510 176.117 -0.076 0.000 1.097 19 I CA 1.169 62.427 61.300 -0.069 0.000 1.363 19 I CB -0.379 37.629 38.000 0.013 0.000 1.051 19 I HN 0.448 nan 8.210 nan 0.000 0.413 20 C N 0.579 119.868 119.300 -0.018 0.000 2.446 20 C HA -0.120 4.340 4.460 0.000 0.000 0.277 20 C C 2.613 177.579 174.990 -0.040 0.000 1.275 20 C CA 0.797 59.811 59.018 -0.006 0.000 1.727 20 C CB -1.385 26.384 27.740 0.048 0.000 2.010 20 C HN 0.549 nan 8.230 nan 0.000 0.486 21 N N 0.927 119.588 118.700 -0.065 0.000 2.166 21 N HA -0.098 4.642 4.740 0.000 0.000 0.186 21 N C 1.721 177.159 175.510 -0.120 0.000 1.019 21 N CA 1.078 54.080 53.050 -0.080 0.000 0.856 21 N CB -0.485 37.960 38.487 -0.070 0.000 0.993 21 N HN 0.568 nan 8.380 nan 0.000 0.426 22 E N 0.774 120.848 120.200 -0.211 0.000 2.077 22 E HA -0.066 4.284 4.350 0.000 0.000 0.193 22 E C 2.145 178.691 176.600 -0.090 0.000 0.989 22 E CA 0.480 56.775 56.400 -0.175 0.000 0.800 22 E CB -0.226 29.333 29.700 -0.235 0.000 0.746 22 E HN 0.394 nan 8.360 nan 0.000 0.452 23 L N 0.412 121.591 121.223 -0.073 0.000 2.141 23 L HA -0.097 4.243 4.340 0.000 0.000 0.209 23 L C 2.514 179.365 176.870 -0.033 0.000 1.094 23 L CA 0.818 55.633 54.840 -0.041 0.000 0.763 23 L CB -0.429 41.612 42.059 -0.029 0.000 0.908 23 L HN 0.052 nan 8.230 nan 0.000 0.437 24 A N 0.108 122.906 122.820 -0.036 0.000 1.898 24 A HA -0.217 4.104 4.320 0.000 0.000 0.216 24 A C 2.432 180.001 177.584 -0.025 0.000 1.181 24 A CA 1.444 53.465 52.037 -0.026 0.000 0.620 24 A CB -0.487 18.498 19.000 -0.025 0.000 0.819 24 A HN 0.310 nan 8.150 nan 0.000 0.442 25 R N -0.248 120.233 120.500 -0.032 0.000 2.083 25 R HA -0.107 4.234 4.340 0.000 0.000 0.237 25 R C 1.936 178.224 176.300 -0.020 0.000 1.137 25 R CA 1.877 57.962 56.100 -0.026 0.000 0.951 25 R CB -0.409 29.873 30.300 -0.031 0.000 0.851 25 R HN 0.547 nan 8.270 nan 0.000 0.434 26 I N 1.035 121.591 120.570 -0.023 0.000 2.226 26 I HA -0.303 3.867 4.170 0.000 0.000 0.245 26 I C 2.652 178.761 176.117 -0.012 0.000 1.100 26 I CA 1.395 62.685 61.300 -0.016 0.000 1.374 26 I CB -0.338 37.651 38.000 -0.017 0.000 1.057 26 I HN 0.276 nan 8.210 nan 0.000 0.413 27 K N 1.657 122.049 120.400 -0.013 0.000 2.032 27 K HA -0.280 4.040 4.320 0.000 0.000 0.209 27 K C 2.227 178.821 176.600 -0.009 0.000 1.048 27 K CA 1.824 58.105 56.287 -0.010 0.000 0.927 27 K CB -0.114 32.380 32.500 -0.010 0.000 0.712 27 K HN 0.145 nan 8.250 nan 0.000 0.441 28 K N 0.738 121.132 120.400 -0.010 0.000 2.026 28 K HA -0.116 4.204 4.320 0.000 0.000 0.208 28 K C 2.278 178.874 176.600 -0.006 0.000 1.048 28 K CA 1.313 57.595 56.287 -0.008 0.000 0.929 28 K CB -0.115 32.380 32.500 -0.009 0.000 0.713 28 K HN 0.170 nan 8.250 nan 0.000 0.439 29 L N 0.905 122.124 121.223 -0.007 0.000 2.042 29 L HA -0.225 4.115 4.340 0.000 0.000 0.210 29 L C 2.288 179.155 176.870 -0.004 0.000 1.076 29 L CA 1.190 56.027 54.840 -0.005 0.000 0.749 29 L CB -0.345 41.711 42.059 -0.005 0.000 0.893 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 L N -0.851 120.369 121.223 -0.005 0.000 2.291 30 L HA -0.054 4.286 4.340 0.000 0.000 0.214 30 L C 2.566 179.434 176.870 -0.003 0.000 1.120 30 L CA 0.774 55.612 54.840 -0.004 0.000 0.799 30 L CB -0.992 41.065 42.059 -0.004 0.000 0.925 30 L HN 0.304 nan 8.230 nan 0.000 0.446 31 G N 0.625 109.423 108.800 -0.004 0.000 2.501 31 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 31 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 31 G C 0.623 175.521 174.900 -0.003 0.000 1.114 31 G CA 0.422 45.520 45.100 -0.003 0.000 0.757 31 G HN 0.662 nan 8.290 nan 0.000 0.559 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000