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 2b1f_1_D DATA FIRST_RESID 2 DATA SEQUENCE VKQLEDAVEE LLSANYHLEN AVARLKKLV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.824 31.823 0.002 0.000 1.184 3 K N 0.901 121.303 120.400 0.002 0.000 2.097 3 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 3 K C 2.007 178.609 176.600 0.003 0.000 1.049 3 K CA 2.006 58.294 56.287 0.002 0.000 0.933 3 K CB -0.137 32.364 32.500 0.002 0.000 0.717 3 K HN 0.471 nan 8.250 nan 0.000 0.442 4 Q N 0.984 120.786 119.800 0.004 0.000 2.084 4 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 4 Q C 2.074 178.077 176.000 0.005 0.000 0.978 4 Q CA 1.290 57.096 55.803 0.004 0.000 0.844 4 Q CB -0.148 28.592 28.738 0.004 0.000 0.898 4 Q HN 0.258 nan 8.270 nan 0.000 0.426 5 L N -0.020 121.206 121.223 0.005 0.000 2.093 5 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 5 L C 2.129 179.002 176.870 0.006 0.000 1.085 5 L CA 1.109 55.952 54.840 0.005 0.000 0.755 5 L CB -0.292 41.770 42.059 0.005 0.000 0.904 5 L HN 0.243 nan 8.230 nan 0.000 0.435 6 E N 0.130 120.333 120.200 0.005 0.000 2.058 6 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 6 E C 1.730 178.334 176.600 0.006 0.000 0.997 6 E CA 1.690 58.093 56.400 0.005 0.000 0.801 6 E CB -0.068 29.634 29.700 0.003 0.000 0.746 6 E HN 0.412 nan 8.360 nan 0.000 0.450 7 D N 0.076 120.480 120.400 0.006 0.000 2.104 7 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 7 D C 1.871 178.178 176.300 0.011 0.000 0.994 7 D CA 1.706 55.711 54.000 0.008 0.000 0.830 7 D CB -0.092 40.712 40.800 0.007 0.000 0.959 7 D HN 0.181 nan 8.370 nan 0.000 0.452 8 A N -0.164 122.662 122.820 0.011 0.000 1.908 8 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 8 A C 2.548 180.141 177.584 0.015 0.000 1.181 8 A CA 1.778 53.823 52.037 0.013 0.000 0.627 8 A CB -0.968 18.038 19.000 0.011 0.000 0.818 8 A HN 0.239 nan 8.150 nan 0.000 0.445 9 V N 0.066 119.987 119.914 0.013 0.000 2.295 9 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 9 V C 2.430 178.534 176.094 0.016 0.000 1.049 9 V CA 2.421 64.729 62.300 0.014 0.000 1.024 9 V CB -0.896 30.933 31.823 0.009 0.000 0.648 9 V HN 0.669 nan 8.190 nan 0.000 0.447 10 E N -0.468 119.740 120.200 0.014 0.000 2.077 10 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 10 E C 2.337 178.952 176.600 0.026 0.000 0.989 10 E CA 1.241 57.650 56.400 0.014 0.000 0.800 10 E CB -0.149 29.556 29.700 0.009 0.000 0.746 10 E HN 0.547 nan 8.360 nan 0.000 0.452 11 E N 0.637 120.854 120.200 0.028 0.000 2.077 11 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 11 E C 2.242 178.873 176.600 0.051 0.000 0.989 11 E CA 0.807 57.231 56.400 0.040 0.000 0.800 11 E CB -0.130 29.589 29.700 0.033 0.000 0.746 11 E HN 0.334 nan 8.360 nan 0.000 0.452 12 L N 0.415 121.663 121.223 0.041 0.000 2.141 12 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 12 L C 2.540 179.443 176.870 0.054 0.000 1.094 12 L CA 0.503 55.369 54.840 0.044 0.000 0.763 12 L CB -0.391 41.687 42.059 0.031 0.000 0.908 12 L HN 0.092 nan 8.230 nan 0.000 0.437 13 L N -1.033 120.218 121.223 0.046 0.000 2.046 13 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 13 L C 2.735 179.654 176.870 0.082 0.000 1.077 13 L CA 0.992 55.861 54.840 0.049 0.000 0.747 13 L CB -0.555 41.518 42.059 0.023 0.000 0.896 13 L HN 0.186 nan 8.230 nan 0.000 0.432 14 S N -0.010 115.744 115.700 0.090 0.000 2.359 14 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 14 S C 2.200 176.950 174.600 0.250 0.000 1.035 14 S CA 1.357 59.651 58.200 0.155 0.000 1.018 14 S CB -0.287 63.004 63.200 0.152 0.000 0.876 14 S HN 0.510 nan 8.310 nan 0.000 0.448 15 A N 1.844 124.771 122.820 0.179 0.000 1.877 15 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 15 A C 1.935 179.596 177.584 0.129 0.000 1.186 15 A CA 1.742 53.876 52.037 0.162 0.000 0.620 15 A CB -0.938 18.116 19.000 0.090 0.000 0.822 15 A HN 0.661 nan 8.150 nan 0.000 0.443 16 N N -1.996 116.762 118.700 0.097 0.000 2.166 16 N HA -0.229 4.511 4.740 -0.001 0.000 0.186 16 N C 1.802 177.348 175.510 0.061 0.000 1.019 16 N CA 1.526 54.615 53.050 0.065 0.000 0.856 16 N CB -0.256 38.266 38.487 0.057 0.000 0.993 16 N HN 0.586 nan 8.380 nan 0.000 0.426 17 Y N 1.377 121.654 120.300 -0.039 0.000 2.128 17 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 17 Y C 2.329 178.162 175.900 -0.110 0.000 1.154 17 Y CA 1.785 59.818 58.100 -0.113 0.000 1.149 17 Y CB -0.765 37.567 38.460 -0.212 0.000 0.976 17 Y HN 0.216 nan 8.280 nan 0.000 0.505 18 H N -0.044 118.833 119.070 -0.323 0.000 2.357 18 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 18 H C 2.516 177.689 175.328 -0.258 0.000 1.082 18 H CA 1.634 57.438 56.048 -0.408 0.000 1.342 18 H CB -0.581 29.099 29.762 -0.137 0.000 1.389 18 H HN 0.438 nan 8.280 nan 0.000 0.511 19 L N 1.054 122.269 121.223 -0.014 0.000 2.013 19 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 19 L C 2.184 179.015 176.870 -0.065 0.000 1.073 19 L CA 1.594 56.418 54.840 -0.026 0.000 0.753 19 L CB -0.120 41.940 42.059 0.001 0.000 0.890 19 L HN 0.260 nan 8.230 nan 0.000 0.432 20 E N -0.663 119.483 120.200 -0.090 0.000 2.208 20 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 20 E C 1.776 178.311 176.600 -0.108 0.000 0.988 20 E CA 0.719 57.073 56.400 -0.075 0.000 0.828 20 E CB -0.037 29.639 29.700 -0.041 0.000 0.763 20 E HN 0.506 nan 8.360 nan 0.000 0.478 21 N N 1.123 119.695 118.700 -0.214 0.000 2.069 21 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 21 N C 1.660 177.107 175.510 -0.106 0.000 1.031 21 N CA 1.458 54.388 53.050 -0.201 0.000 0.852 21 N CB -0.305 37.968 38.487 -0.357 0.000 1.018 21 N HN 0.155 nan 8.380 nan 0.000 0.423 22 A N 0.205 122.970 122.820 -0.092 0.000 1.873 22 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 22 A C 2.469 180.030 177.584 -0.038 0.000 1.186 22 A CA 1.305 53.311 52.037 -0.052 0.000 0.616 22 A CB -0.845 18.130 19.000 -0.041 0.000 0.823 22 A HN 0.098 nan 8.150 nan 0.000 0.442 23 V N 0.011 119.903 119.914 -0.038 0.000 2.255 23 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 23 V C 3.091 179.171 176.094 -0.022 0.000 1.051 23 V CA 2.160 64.445 62.300 -0.025 0.000 1.018 23 V CB -1.316 30.493 31.823 -0.022 0.000 0.641 23 V HN 0.619 nan 8.190 nan 0.000 0.445 24 A N -0.359 122.445 122.820 -0.027 0.000 1.940 24 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 24 A C 2.375 179.950 177.584 -0.015 0.000 1.176 24 A CA 1.902 53.928 52.037 -0.018 0.000 0.631 24 A CB -0.466 18.523 19.000 -0.018 0.000 0.814 24 A HN 0.533 nan 8.150 nan 0.000 0.446 25 R N -0.864 119.625 120.500 -0.020 0.000 2.100 25 R HA 0.144 4.483 4.340 -0.001 0.000 0.220 25 R C 1.969 178.262 176.300 -0.011 0.000 1.091 25 R CA 0.952 57.044 56.100 -0.014 0.000 0.986 25 R CB -0.352 29.938 30.300 -0.016 0.000 0.888 25 R HN 0.490 nan 8.270 nan 0.000 0.444 26 L N 0.772 121.987 121.223 -0.014 0.000 2.156 26 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 26 L C 2.245 179.110 176.870 -0.008 0.000 1.095 26 L CA 1.189 56.022 54.840 -0.011 0.000 0.770 26 L CB -0.305 41.747 42.059 -0.012 0.000 0.914 26 L HN 0.087 nan 8.230 nan 0.000 0.439 27 K N 0.499 120.893 120.400 -0.009 0.000 2.152 27 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 27 K C 2.070 178.667 176.600 -0.005 0.000 1.048 27 K CA 1.361 57.644 56.287 -0.006 0.000 0.933 27 K CB -0.051 32.446 32.500 -0.006 0.000 0.721 27 K HN 0.308 nan 8.250 nan 0.000 0.447 28 K N 0.458 120.855 120.400 -0.005 0.000 2.155 28 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 28 K C 1.997 178.596 176.600 -0.003 0.000 1.052 28 K CA 0.558 56.843 56.287 -0.003 0.000 0.948 28 K CB -0.051 32.447 32.500 -0.003 0.000 0.728 28 K HN -0.031 nan 8.250 nan 0.000 0.448 29 L N 1.090 122.311 121.223 -0.004 0.000 2.046 29 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 29 L C 0.903 177.771 176.870 -0.003 0.000 1.077 29 L CA 1.273 56.111 54.840 -0.003 0.000 0.747 29 L CB -0.165 41.891 42.059 -0.004 0.000 0.896 29 L HN -0.151 nan 8.230 nan 0.000 0.432 30 V N 0.000 119.912 119.914 -0.004 0.000 0.000 30 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 30 V CA 0.000 62.298 62.300 -0.003 0.000 0.000 30 V CB 0.000 31.821 31.823 -0.003 0.000 0.000 30 V HN 0.000 nan 8.190 nan 0.000 0.000