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 2b22_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKQLEDVVEE LLSVNYHLEN VVARLKKLV 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 0.000 176.095 176.094 0.001 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.823 31.823 0.001 0.000 1.184 3 K N 1.032 121.432 120.400 0.001 0.000 2.211 3 K HA 0.008 4.333 4.320 0.008 0.000 0.203 3 K C 2.063 178.664 176.600 0.002 0.000 1.050 3 K CA 2.270 58.558 56.287 0.001 0.000 0.945 3 K CB -0.210 32.290 32.500 0.001 0.000 0.732 3 K HN 0.686 nan 8.250 nan 0.000 0.451 4 Q N 0.031 119.833 119.800 0.002 0.000 2.123 4 Q HA 0.010 4.355 4.340 0.008 0.000 0.199 4 Q C 1.933 177.935 176.000 0.003 0.000 0.966 4 Q CA 1.273 57.078 55.803 0.003 0.000 0.845 4 Q CB 0.018 28.757 28.738 0.003 0.000 0.907 4 Q HN 0.281 nan 8.270 nan 0.000 0.439 5 L N 0.581 121.806 121.223 0.003 0.000 2.083 5 L HA -0.212 4.133 4.340 0.008 0.000 0.209 5 L C 2.376 179.248 176.870 0.004 0.000 1.083 5 L CA 1.605 56.447 54.840 0.004 0.000 0.752 5 L CB -0.450 41.611 42.059 0.003 0.000 0.899 5 L HN 0.361 nan 8.230 nan 0.000 0.433 6 E N -0.204 119.998 120.200 0.003 0.000 2.216 6 E HA -0.177 4.178 4.350 0.008 0.000 0.192 6 E C 1.500 178.101 176.600 0.003 0.000 0.988 6 E CA 1.086 57.488 56.400 0.002 0.000 0.834 6 E CB -0.188 29.513 29.700 0.001 0.000 0.772 6 E HN 0.374 nan 8.360 nan 0.000 0.479 7 D N 1.161 121.563 120.400 0.003 0.000 2.144 7 D HA -0.166 4.479 4.640 0.008 0.000 0.200 7 D C 2.172 178.477 176.300 0.007 0.000 0.978 7 D CA 1.674 55.676 54.000 0.004 0.000 0.833 7 D CB -0.373 40.429 40.800 0.004 0.000 0.961 7 D HN 0.273 nan 8.370 nan 0.000 0.470 8 V N 0.960 120.878 119.914 0.007 0.000 2.332 8 V HA -0.246 3.879 4.120 0.008 0.000 0.248 8 V C 2.336 178.437 176.094 0.012 0.000 1.055 8 V CA 1.624 63.930 62.300 0.010 0.000 1.038 8 V CB -0.625 31.204 31.823 0.009 0.000 0.651 8 V HN 0.029 nan 8.190 nan 0.000 0.450 9 V N 0.438 120.358 119.914 0.010 0.000 2.287 9 V HA -0.267 3.858 4.120 0.008 0.000 0.248 9 V C 2.678 178.779 176.094 0.012 0.000 1.053 9 V CA 2.594 64.901 62.300 0.010 0.000 1.027 9 V CB -0.918 30.909 31.823 0.007 0.000 0.646 9 V HN 0.670 nan 8.190 nan 0.000 0.447 10 E N -0.163 120.042 120.200 0.008 0.000 2.033 10 E HA -0.285 4.070 4.350 0.008 0.000 0.199 10 E C 2.320 178.930 176.600 0.016 0.000 1.011 10 E CA 1.726 58.131 56.400 0.008 0.000 0.815 10 E CB -0.207 29.495 29.700 0.003 0.000 0.755 10 E HN 0.651 nan 8.360 nan 0.000 0.451 11 E N 0.430 120.641 120.200 0.018 0.000 2.118 11 E HA -0.200 4.155 4.350 0.008 0.000 0.195 11 E C 2.243 178.865 176.600 0.038 0.000 0.992 11 E CA 0.706 57.122 56.400 0.027 0.000 0.804 11 E CB -0.068 29.646 29.700 0.024 0.000 0.741 11 E HN 0.239 nan 8.360 nan 0.000 0.458 12 L N 0.529 121.771 121.223 0.032 0.000 2.046 12 L HA -0.224 4.121 4.340 0.008 0.000 0.208 12 L C 2.463 179.364 176.870 0.050 0.000 1.077 12 L CA 0.816 55.678 54.840 0.037 0.000 0.747 12 L CB -0.342 41.733 42.059 0.027 0.000 0.896 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 L N -0.930 120.319 121.223 0.044 0.000 1.989 13 L HA -0.254 4.091 4.340 0.008 0.000 0.211 13 L C 2.720 179.641 176.870 0.085 0.000 1.071 13 L CA 1.565 56.436 54.840 0.052 0.000 0.749 13 L CB -0.509 41.564 42.059 0.022 0.000 0.890 13 L HN 0.224 nan 8.230 nan 0.000 0.431 14 S N -0.809 114.938 115.700 0.077 0.000 2.368 14 S HA -0.137 4.338 4.470 0.008 0.000 0.224 14 S C 2.007 176.711 174.600 0.174 0.000 1.029 14 S CA 1.083 59.355 58.200 0.120 0.000 0.988 14 S CB -0.262 62.984 63.200 0.077 0.000 0.838 14 S HN 0.158 nan 8.310 nan 0.000 0.462 15 V N 2.806 122.796 119.914 0.128 0.000 2.332 15 V HA -0.204 3.921 4.120 0.008 0.000 0.248 15 V C 2.349 178.515 176.094 0.119 0.000 1.055 15 V CA 2.012 64.390 62.300 0.129 0.000 1.038 15 V CB -0.870 30.999 31.823 0.077 0.000 0.651 15 V HN 0.480 nan 8.190 nan 0.000 0.450 16 N N -0.632 118.134 118.700 0.109 0.000 2.188 16 N HA -0.222 4.522 4.740 0.008 0.000 0.184 16 N C 1.788 177.374 175.510 0.127 0.000 1.018 16 N CA 1.599 54.703 53.050 0.090 0.000 0.858 16 N CB -0.347 38.191 38.487 0.085 0.000 0.989 16 N HN 0.564 nan 8.380 nan 0.000 0.426 17 Y N 0.462 120.797 120.300 0.059 0.000 2.200 17 Y HA -0.121 4.430 4.550 0.002 0.000 0.290 17 Y C 2.465 178.434 175.900 0.116 0.000 1.137 17 Y CA 2.025 60.164 58.100 0.066 0.000 1.163 17 Y CB -0.927 37.565 38.460 0.053 0.000 0.988 17 Y HN 0.337 nan 8.280 nan 0.000 0.518 18 H N -1.078 117.997 119.070 0.007 0.000 2.353 18 H HA -0.175 4.385 4.556 0.007 0.000 0.300 18 H C 2.164 177.421 175.328 -0.118 0.000 1.090 18 H CA 1.238 57.231 56.048 -0.091 0.000 1.327 18 H CB -0.085 29.684 29.762 0.011 0.000 1.383 18 H HN 0.406 nan 8.280 nan 0.000 0.508 19 L N 1.829 122.977 121.223 -0.126 0.000 2.079 19 L HA -0.200 4.145 4.340 0.008 0.000 0.210 19 L C 2.445 179.232 176.870 -0.139 0.000 1.081 19 L CA 2.190 56.926 54.840 -0.173 0.000 0.752 19 L CB -0.588 41.417 42.059 -0.090 0.000 0.896 19 L HN 0.521 nan 8.230 nan 0.000 0.433 20 E N -2.010 118.116 120.200 -0.123 0.000 2.204 20 E HA -0.205 4.150 4.350 0.008 0.000 0.194 20 E C 1.608 178.108 176.600 -0.168 0.000 0.989 20 E CA 1.178 57.504 56.400 -0.122 0.000 0.824 20 E CB -0.440 29.217 29.700 -0.072 0.000 0.756 20 E HN 0.477 nan 8.360 nan 0.000 0.477 21 N N 0.838 119.386 118.700 -0.253 0.000 2.250 21 N HA -0.064 4.681 4.740 0.008 0.000 0.181 21 N C 1.958 177.398 175.510 -0.115 0.000 1.017 21 N CA 1.193 54.118 53.050 -0.208 0.000 0.866 21 N CB -0.024 38.321 38.487 -0.237 0.000 0.985 21 N HN 0.098 nan 8.380 nan 0.000 0.429 22 V N 0.800 120.640 119.914 -0.124 0.000 2.343 22 V HA -0.149 3.976 4.120 0.008 0.000 0.247 22 V C 2.432 178.473 176.094 -0.088 0.000 1.051 22 V CA 1.092 63.326 62.300 -0.110 0.000 1.036 22 V CB -0.593 31.118 31.823 -0.187 0.000 0.654 22 V HN 0.035 nan 8.190 nan 0.000 0.451 23 V N 0.625 120.483 119.914 -0.092 0.000 2.287 23 V HA -0.286 3.839 4.120 0.008 0.000 0.248 23 V C 2.783 178.847 176.094 -0.050 0.000 1.053 23 V CA 2.084 64.345 62.300 -0.065 0.000 1.027 23 V CB -1.317 30.471 31.823 -0.059 0.000 0.646 23 V HN 0.556 nan 8.190 nan 0.000 0.447 24 A N 0.382 123.170 122.820 -0.054 0.000 1.908 24 A HA -0.309 4.016 4.320 0.008 0.000 0.218 24 A C 2.397 179.961 177.584 -0.034 0.000 1.181 24 A CA 2.392 54.404 52.037 -0.041 0.000 0.627 24 A CB -0.603 18.370 19.000 -0.045 0.000 0.818 24 A HN 0.559 nan 8.150 nan 0.000 0.445 25 R N -0.862 119.615 120.500 -0.038 0.000 2.081 25 R HA -0.114 4.231 4.340 0.008 0.000 0.235 25 R C 2.005 178.290 176.300 -0.024 0.000 1.131 25 R CA 1.691 57.775 56.100 -0.027 0.000 0.960 25 R CB -0.486 29.798 30.300 -0.026 0.000 0.856 25 R HN 0.390 nan 8.270 nan 0.000 0.436 26 L N 1.821 123.026 121.223 -0.030 0.000 2.042 26 L HA -0.174 4.171 4.340 0.008 0.000 0.210 26 L C 2.219 179.077 176.870 -0.021 0.000 1.076 26 L CA 2.230 57.054 54.840 -0.026 0.000 0.749 26 L CB -0.559 41.480 42.059 -0.033 0.000 0.893 26 L HN 0.313 nan 8.230 nan 0.000 0.432 27 K N -1.103 119.284 120.400 -0.022 0.000 2.365 27 K HA -0.169 4.156 4.320 0.008 0.000 0.199 27 K C 1.924 178.516 176.600 -0.014 0.000 1.045 27 K CA 1.373 57.650 56.287 -0.018 0.000 0.962 27 K CB 0.012 32.501 32.500 -0.018 0.000 0.759 27 K HN 0.251 nan 8.250 nan 0.000 0.469 28 K N 0.161 120.553 120.400 -0.013 0.000 2.335 28 K HA 0.216 4.541 4.320 0.008 0.000 0.195 28 K C 1.760 178.354 176.600 -0.009 0.000 1.058 28 K CA 0.052 56.333 56.287 -0.010 0.000 0.988 28 K CB 0.226 32.721 32.500 -0.009 0.000 0.880 28 K HN 0.020 nan 8.250 nan 0.000 0.513 29 L N 0.585 121.801 121.223 -0.011 0.000 1.989 29 L HA -0.143 4.202 4.340 0.008 0.000 0.211 29 L C 1.150 178.014 176.870 -0.009 0.000 1.071 29 L CA 0.960 55.794 54.840 -0.009 0.000 0.749 29 L CB -0.422 41.630 42.059 -0.011 0.000 0.890 29 L HN -0.071 nan 8.230 nan 0.000 0.431 30 V N 0.000 119.908 119.914 -0.010 0.000 0.000 30 V HA 0.000 4.125 4.120 0.008 0.000 0.000 30 V CA 0.000 62.294 62.300 -0.009 0.000 0.000 30 V CB 0.000 31.816 31.823 -0.011 0.000 0.000 30 V HN 0.000 nan 8.190 nan 0.000 0.000