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 2jqk_1_B DATA FIRST_RESID 116 DATA SEQUENCE DEEIERQLKA LGVD 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 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D C 0.000 176.300 176.300 -0.000 0.000 2.045 116 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 116 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 117 E N 0.772 120.972 120.200 -0.000 0.000 2.152 117 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 117 E C 1.952 178.552 176.600 -0.000 0.000 0.983 117 E CA 2.350 58.750 56.400 -0.000 0.000 0.818 117 E CB -0.424 29.276 29.700 -0.000 0.000 0.758 117 E HN 0.396 8.756 8.360 -0.000 0.000 0.467 118 E N 0.285 120.485 120.200 -0.000 0.000 2.051 118 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 118 E C 2.089 178.689 176.600 -0.000 0.000 0.979 118 E CA 2.062 58.462 56.400 -0.000 0.000 0.803 118 E CB -0.728 28.972 29.700 -0.000 0.000 0.761 118 E HN 0.267 8.627 8.360 -0.000 0.000 0.451 119 I N -0.653 119.917 120.570 -0.000 0.000 2.179 119 I HA -0.433 3.737 4.170 -0.000 0.000 0.242 119 I C 1.909 178.026 176.117 -0.000 0.000 1.088 119 I CA 3.296 64.596 61.300 -0.000 0.000 1.357 119 I CB -0.485 37.515 38.000 -0.000 0.000 1.051 119 I HN -0.216 7.994 8.210 -0.000 0.000 0.409 120 E N -0.478 119.722 120.200 -0.000 0.000 2.077 120 E HA -0.369 3.981 4.350 -0.000 0.000 0.193 120 E C 2.359 178.959 176.600 -0.000 0.000 0.989 120 E CA 3.331 59.731 56.400 -0.000 0.000 0.800 120 E CB -0.279 29.421 29.700 -0.000 0.000 0.746 120 E HN -0.430 7.930 8.360 -0.000 0.000 0.452 121 R N -0.804 119.696 120.500 -0.000 0.000 2.115 121 R HA -0.252 4.088 4.340 -0.000 0.000 0.230 121 R C 2.701 179.001 176.300 -0.000 0.000 1.111 121 R CA 2.243 58.343 56.100 -0.000 0.000 0.976 121 R CB -0.396 29.904 30.300 -0.000 0.000 0.870 121 R HN -0.680 7.590 8.270 -0.000 0.000 0.445 122 Q N -0.545 119.255 119.800 -0.000 0.000 2.050 122 Q HA -0.309 4.031 4.340 -0.000 0.000 0.202 122 Q C 2.538 178.538 176.000 -0.000 0.000 0.980 122 Q CA 3.552 59.355 55.803 -0.000 0.000 0.840 122 Q CB -0.229 28.509 28.738 -0.000 0.000 0.898 122 Q HN -0.319 7.830 8.270 -0.000 0.121 0.424 123 L N -0.279 120.944 121.223 -0.000 0.000 2.017 123 L HA -0.413 3.927 4.340 -0.000 0.000 0.208 123 L C 2.001 178.871 176.870 -0.000 0.000 1.073 123 L CA 4.025 58.865 54.840 -0.000 0.000 0.745 123 L CB -0.444 41.615 42.059 -0.000 0.000 0.894 123 L HN -0.385 7.845 8.230 -0.000 0.000 0.432 124 K N -0.791 119.609 120.400 -0.000 0.000 2.147 124 K HA -0.321 3.999 4.320 -0.000 0.000 0.205 124 K C 1.678 178.278 176.600 -0.000 0.000 1.049 124 K CA 2.476 58.763 56.287 -0.000 0.000 0.936 124 K CB -0.454 32.046 32.500 -0.000 0.000 0.722 124 K HN -0.684 7.566 8.250 -0.000 0.000 0.446 125 A N -1.606 121.214 122.820 -0.000 0.000 1.854 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 125 A C 1.761 179.345 177.584 -0.000 0.000 1.192 125 A CA 2.132 54.169 52.037 -0.000 0.000 0.611 125 A CB -0.166 18.834 19.000 -0.000 0.000 0.832 125 A HN -0.417 7.610 8.150 -0.000 0.123 0.442 126 L N -2.620 118.603 121.223 -0.000 0.000 2.056 126 L HA -0.263 4.077 4.340 -0.000 0.000 0.207 126 L C 1.538 178.408 176.870 -0.000 0.000 1.078 126 L CA 1.514 56.354 54.840 -0.000 0.000 0.749 126 L CB 0.618 42.677 42.059 -0.000 0.000 0.901 126 L HN -0.296 7.934 8.230 -0.000 0.000 0.433 127 G N -2.328 106.472 108.800 -0.000 0.000 3.058 127 G HA2 0.110 4.070 3.960 -0.000 0.000 0.316 127 G HA3 0.110 4.070 3.960 -0.000 0.000 0.316 127 G C -2.242 172.658 174.900 -0.000 0.000 0.951 127 G CA -0.242 44.858 45.100 -0.000 0.000 1.535 127 G HN 0.139 8.319 8.290 -0.000 0.110 0.500 128 V N 2.798 122.712 119.914 -0.000 0.000 2.852 128 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 128 V C -2.663 173.431 176.094 -0.000 0.000 1.205 128 V CA -1.040 61.260 62.300 -0.000 0.000 0.940 128 V CB 2.692 34.514 31.823 -0.000 0.000 1.047 128 V HN -0.654 7.536 8.190 -0.000 0.000 0.429 129 D N 0.000 120.400 120.400 -0.000 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 129 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 129 D HN 0.000 8.370 8.370 -0.000 0.000 0.683