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 1npq_1_B DATA FIRST_RESID 115 DATA SEQUENCE RMSADAMLRA LLGSKHK 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 115 R HA 0.000 4.340 4.340 0.000 0.000 0.208 115 R C 0.000 176.300 176.300 0.000 0.000 0.893 115 R CA 0.000 56.100 56.100 0.000 0.000 0.921 115 R CB 0.000 30.300 30.300 0.000 0.000 0.687 116 M N 2.054 121.655 119.600 0.000 0.000 2.101 116 M HA -0.010 4.470 4.480 0.001 0.000 0.259 116 M C 0.319 176.619 176.300 0.001 0.000 1.083 116 M CA 1.510 56.810 55.300 0.001 0.000 1.114 116 M CB 0.159 32.759 32.600 0.000 0.000 1.281 116 M HN -0.105 8.185 8.290 0.000 0.000 0.422 117 S N 0.223 115.923 115.700 0.001 0.000 3.869 117 S HA 0.070 4.541 4.470 0.001 0.000 0.241 117 S C -0.050 174.551 174.600 0.001 0.000 1.363 117 S CA -0.254 57.946 58.200 0.001 0.000 0.894 117 S CB -1.033 62.167 63.200 0.000 0.000 1.519 117 S HN -0.058 8.253 8.310 0.000 0.000 0.470 118 A N 4.148 126.969 122.820 0.001 0.000 2.337 118 A HA 0.192 4.512 4.320 0.000 0.000 0.227 118 A C 0.398 177.982 177.584 0.001 0.000 1.259 118 A CA 0.348 52.385 52.037 0.001 0.000 0.870 118 A CB -0.033 18.967 19.000 0.001 0.000 0.927 118 A HN -0.002 8.112 8.150 0.001 0.036 0.497 119 D N -0.616 119.785 120.400 0.001 0.000 2.221 119 D HA -0.297 4.344 4.640 0.001 0.000 0.204 119 D C 1.053 177.353 176.300 0.001 0.000 0.982 119 D CA 2.936 56.937 54.000 0.001 0.000 0.857 119 D CB 0.003 40.804 40.800 0.001 0.000 0.934 119 D HN 0.363 8.639 8.370 0.001 0.095 0.475 120 A N -0.241 122.579 122.820 0.000 0.000 1.834 120 A HA -0.332 3.987 4.320 -0.000 0.000 0.216 120 A C 1.870 179.454 177.584 -0.000 0.000 1.203 120 A CA 3.312 55.349 52.037 -0.000 0.000 0.621 120 A CB -0.909 18.091 19.000 -0.000 0.000 0.841 120 A HN -0.434 7.681 8.150 0.000 0.035 0.446 121 M N -1.527 118.073 119.600 -0.000 0.000 2.159 121 M HA -0.275 4.204 4.480 -0.001 0.000 0.263 121 M C 2.145 178.445 176.300 0.000 0.000 1.063 121 M CA 3.021 58.321 55.300 -0.000 0.000 1.110 121 M CB -0.143 32.457 32.600 0.000 0.000 1.374 121 M HN -0.488 7.802 8.290 -0.000 0.000 0.411 122 L N -1.772 119.451 121.223 0.001 0.000 2.093 122 L HA -0.352 3.989 4.340 0.002 0.000 0.208 122 L C 1.899 178.770 176.870 0.002 0.000 1.085 122 L CA 3.187 58.028 54.840 0.001 0.000 0.755 122 L CB -0.519 41.541 42.059 0.002 0.000 0.904 122 L HN -0.332 7.884 8.230 0.001 0.015 0.435 123 R N -2.308 118.193 120.500 0.001 0.000 2.246 123 R HA -0.149 4.192 4.340 0.002 0.000 0.199 123 R C 1.374 177.674 176.300 -0.001 0.000 0.984 123 R CA 1.417 57.518 56.100 0.001 0.000 1.015 123 R CB 0.109 30.409 30.300 0.001 0.000 0.930 123 R HN 0.259 8.313 8.270 0.001 0.216 0.475 124 A N 0.630 123.450 122.820 -0.001 0.000 1.837 124 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 124 A C 1.258 178.841 177.584 -0.003 0.000 1.210 124 A CA 2.588 54.624 52.037 -0.002 0.000 0.632 124 A CB -0.581 18.418 19.000 -0.002 0.000 0.843 124 A HN -0.043 7.948 8.150 -0.001 0.159 0.448 125 L N -4.144 117.078 121.223 -0.002 0.000 2.240 125 L HA -0.123 4.215 4.340 -0.004 0.000 0.211 125 L C 0.132 177.002 176.870 -0.001 0.000 1.106 125 L CA 0.197 55.035 54.840 -0.002 0.000 0.793 125 L CB 0.295 42.354 42.059 -0.001 0.000 0.927 125 L HN -0.347 7.883 8.230 -0.001 0.000 0.446 126 L N -5.008 116.216 121.223 0.001 0.000 0.588 126 L HA -0.419 4.027 4.340 0.004 -0.103 0.356 126 L C 0.747 177.621 176.870 0.007 0.000 0.998 126 L CA -0.129 54.713 54.840 0.003 0.000 1.223 126 L CB 0.270 42.331 42.059 0.002 0.000 0.010 126 L HN -0.930 7.276 8.230 0.001 0.025 0.092 127 G N -1.671 107.135 108.800 0.010 0.000 2.485 127 G HA2 -0.213 3.753 3.960 0.011 0.000 0.221 127 G HA3 -0.213 3.756 3.960 0.015 0.000 0.221 127 G C -0.596 174.314 174.900 0.017 0.000 1.115 127 G CA 0.495 45.603 45.100 0.013 0.000 0.751 127 G HN 0.134 8.430 8.290 0.010 0.000 0.567 128 S N -2.430 113.282 115.700 0.019 0.000 3.706 128 S HA -0.250 4.232 4.470 0.020 0.000 0.363 128 S C -0.106 174.522 174.600 0.046 0.000 0.999 128 S CA -0.025 58.190 58.200 0.024 0.000 1.143 128 S CB -0.399 62.810 63.200 0.014 0.000 0.902 128 S HN -0.228 8.052 8.310 0.016 0.040 0.476 129 K N -1.180 119.256 120.400 0.059 0.000 2.141 129 K HA -0.002 4.351 4.320 0.055 0.000 0.202 129 K C 1.169 177.851 176.600 0.136 0.000 1.045 129 K CA 0.900 57.228 56.287 0.069 0.000 0.971 129 K CB 0.148 32.673 32.500 0.043 0.000 0.795 129 K HN -0.064 8.218 8.250 0.053 0.000 0.459 130 H N -2.219 116.851 119.070 -0.000 0.000 4.891 130 H HA -0.361 4.195 4.556 -0.000 0.000 0.059 130 H C -0.318 175.010 175.328 -0.000 0.000 0.587 130 H CA 1.674 57.722 56.048 -0.000 0.000 0.970 130 H CB -1.174 28.587 29.762 -0.000 0.000 0.535 130 H HN -0.101 8.264 8.280 0.141 0.000 0.802 131 K N 0.000 120.330 120.400 -0.117 0.000 0.000 131 K HA 0.000 4.125 4.320 -0.325 0.000 0.000 131 K CA 0.000 56.178 56.287 -0.183 0.000 0.000 131 K CB 0.000 32.429 32.500 -0.118 0.000 0.000 131 K HN 0.000 8.184 8.250 -0.009 0.061 0.000