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 3m1f_1_V DATA FIRST_RESID 130 DATA SEQUENCE SCNEDHSKLM EQIRQGVKLK SA 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.569 174.600 -0.051 0.000 1.055 130 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 130 S CB 0.000 63.227 63.200 0.045 0.000 0.593 131 C N 2.633 121.871 119.300 -0.103 0.000 4.623 131 C HA 0.034 4.494 4.460 0.000 0.000 0.294 131 C C 0.243 175.218 174.990 -0.026 0.000 1.274 131 C CA 0.623 59.593 59.018 -0.080 0.000 2.099 131 C CB -2.933 24.767 27.740 -0.068 0.000 1.221 131 C HN 0.818 nan 8.230 nan 0.000 0.767 132 N N -0.507 118.197 118.700 0.007 0.000 3.574 132 N HA 0.243 4.984 4.740 0.000 0.000 0.340 132 N C -0.169 175.367 175.510 0.044 0.000 1.650 132 N CA -0.473 52.590 53.050 0.022 0.000 0.762 132 N CB 0.605 39.102 38.487 0.016 0.000 2.206 132 N HN 0.206 nan 8.380 nan 0.000 0.621 133 E N 1.067 121.287 120.200 0.034 0.000 2.303 133 E HA 0.106 4.456 4.350 0.000 0.000 0.211 133 E C -0.730 175.892 176.600 0.038 0.000 1.223 133 E CA 0.332 56.752 56.400 0.034 0.000 1.344 133 E CB -0.254 29.459 29.700 0.021 0.000 1.299 133 E HN 0.312 nan 8.360 nan 0.000 0.441 134 D N -1.947 118.488 120.400 0.058 0.000 2.473 134 D HA -0.029 4.611 4.640 0.000 0.000 0.242 134 D C 1.445 177.794 176.300 0.083 0.000 1.106 134 D CA -0.082 53.951 54.000 0.055 0.000 0.854 134 D CB -0.030 40.799 40.800 0.048 0.000 1.192 134 D HN 0.376 nan 8.370 nan 0.000 0.503 135 H N 0.687 119.757 119.070 -0.000 0.000 2.428 135 H HA 0.020 4.576 4.556 -0.000 0.000 0.296 135 H C 1.260 176.588 175.328 -0.000 0.000 1.062 135 H CA 1.125 57.173 56.048 -0.000 0.000 1.350 135 H CB 0.687 30.449 29.762 -0.000 0.000 1.403 135 H HN -0.040 nan 8.280 nan 0.000 0.533 136 S N 0.610 116.318 115.700 0.014 0.000 2.406 136 S HA -0.109 4.361 4.470 0.000 0.000 0.228 136 S C 1.973 176.537 174.600 -0.059 0.000 1.020 136 S CA 1.213 59.391 58.200 -0.036 0.000 0.965 136 S CB 0.064 63.270 63.200 0.010 0.000 0.798 136 S HN 0.593 nan 8.310 nan 0.000 0.488 137 K N 1.216 121.593 120.400 -0.039 0.000 2.076 137 K HA 0.113 4.433 4.320 0.000 0.000 0.204 137 K C 2.051 178.619 176.600 -0.054 0.000 1.051 137 K CA 0.569 56.835 56.287 -0.035 0.000 0.949 137 K CB -0.581 31.910 32.500 -0.015 0.000 0.726 137 K HN 0.176 nan 8.250 nan 0.000 0.443 138 L N 1.613 122.793 121.223 -0.071 0.000 1.990 138 L HA -0.153 4.187 4.340 0.000 0.000 0.213 138 L C 2.270 179.069 176.870 -0.118 0.000 1.072 138 L CA 1.868 56.656 54.840 -0.086 0.000 0.755 138 L CB -0.583 41.419 42.059 -0.096 0.000 0.889 138 L HN 0.214 nan 8.230 nan 0.000 0.432 139 M N -0.492 118.992 119.600 -0.193 0.000 2.073 139 M HA -0.273 4.207 4.480 0.000 0.000 0.258 139 M C 2.338 178.583 176.300 -0.093 0.000 1.070 139 M CA 1.926 57.123 55.300 -0.173 0.000 1.103 139 M CB -1.376 31.098 32.600 -0.210 0.000 1.321 139 M HN 0.419 nan 8.290 nan 0.000 0.405 140 E N -0.381 119.774 120.200 -0.074 0.000 2.077 140 E HA -0.242 4.108 4.350 0.000 0.000 0.193 140 E C 2.117 178.694 176.600 -0.038 0.000 0.989 140 E CA 1.274 57.646 56.400 -0.045 0.000 0.800 140 E CB -0.035 29.644 29.700 -0.035 0.000 0.746 140 E HN 0.513 nan 8.360 nan 0.000 0.452 141 Q N 0.308 120.084 119.800 -0.040 0.000 2.096 141 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 141 Q C 2.149 178.132 176.000 -0.029 0.000 0.982 141 Q CA 1.438 57.223 55.803 -0.030 0.000 0.850 141 Q CB -0.043 28.678 28.738 -0.028 0.000 0.901 141 Q HN 0.337 nan 8.270 nan 0.000 0.422 142 I N 0.206 120.754 120.570 -0.038 0.000 2.076 142 I HA -0.362 3.808 4.170 0.000 0.000 0.237 142 I C 2.436 178.538 176.117 -0.025 0.000 1.059 142 I CA 1.533 62.814 61.300 -0.032 0.000 1.317 142 I CB -0.391 37.584 38.000 -0.040 0.000 1.037 142 I HN 0.221 nan 8.210 nan 0.000 0.398 143 R N 0.332 120.815 120.500 -0.028 0.000 2.139 143 R HA -0.268 4.072 4.340 0.000 0.000 0.243 143 R C 2.269 178.559 176.300 -0.016 0.000 1.145 143 R CA 1.560 57.648 56.100 -0.021 0.000 0.976 143 R CB -0.489 29.798 30.300 -0.022 0.000 0.866 143 R HN 0.453 nan 8.270 nan 0.000 0.449 144 Q N -0.354 119.435 119.800 -0.017 0.000 2.112 144 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 144 Q C 0.904 176.898 176.000 -0.011 0.000 0.987 144 Q CA 1.625 57.420 55.803 -0.013 0.000 0.858 144 Q CB 0.025 28.755 28.738 -0.014 0.000 0.905 144 Q HN 0.539 nan 8.270 nan 0.000 0.420 145 G N -1.732 107.061 108.800 -0.012 0.000 2.466 145 G HA2 0.078 4.038 3.960 0.000 0.000 0.316 145 G HA3 0.078 4.038 3.960 0.000 0.000 0.316 145 G C -1.197 173.698 174.900 -0.008 0.000 1.270 145 G CA -0.691 44.403 45.100 -0.009 0.000 0.982 145 G HN 0.894 nan 8.290 nan 0.000 0.506 146 V N -4.762 115.148 119.914 -0.007 0.000 3.121 146 V HA 0.752 4.873 4.120 0.000 0.000 0.263 146 V C -0.907 175.185 176.094 -0.004 0.000 1.795 146 V CA -1.144 61.153 62.300 -0.006 0.000 0.979 146 V CB 1.333 33.152 31.823 -0.006 0.000 1.335 146 V HN 1.145 nan 8.190 nan 0.000 0.462 147 K N 1.304 121.702 120.400 -0.004 0.000 2.098 147 K HA 0.861 5.181 4.320 0.000 0.000 0.258 147 K C -1.144 175.455 176.600 -0.003 0.000 0.973 147 K CA -0.840 55.445 56.287 -0.003 0.000 0.898 147 K CB 1.485 33.983 32.500 -0.003 0.000 1.057 147 K HN 0.803 nan 8.250 nan 0.000 0.447 148 L N 2.640 123.862 121.223 -0.002 0.000 2.406 148 L HA 0.402 4.742 4.340 0.000 0.000 0.272 148 L C 0.123 176.992 176.870 -0.001 0.000 0.980 148 L CA -0.905 53.934 54.840 -0.002 0.000 0.831 148 L CB 1.887 43.945 42.059 -0.002 0.000 1.253 148 L HN 0.395 nan 8.230 nan 0.000 0.406 149 K N 1.832 122.232 120.400 -0.001 0.000 2.511 149 K HA -0.031 4.289 4.320 0.000 0.000 0.277 149 K C 0.274 176.874 176.600 -0.001 0.000 1.025 149 K CA 0.342 56.628 56.287 -0.001 0.000 1.112 149 K CB 0.471 32.971 32.500 -0.001 0.000 0.859 149 K HN 0.503 nan 8.250 nan 0.000 0.485 150 S N 1.917 117.616 115.700 -0.001 0.000 2.537 150 S HA 0.526 4.996 4.470 0.000 0.000 0.275 150 S C -0.414 174.186 174.600 -0.001 0.000 1.272 150 S CA -0.647 57.552 58.200 -0.001 0.000 1.050 150 S CB 0.960 64.159 63.200 -0.001 0.000 0.961 150 S HN 0.603 nan 8.310 nan 0.000 0.496 151 A N 0.000 122.820 122.820 -0.000 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 151 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486