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 1rqq_1_E DATA FIRST_RESID 102 DATA SEQUENCE LPATGDFMNM SPVG 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 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.887 176.870 0.028 0.000 1.165 102 L CA 0.000 54.852 54.840 0.019 0.000 0.813 102 L CB 0.000 42.068 42.059 0.015 0.000 0.961 103 P HA 0.401 nan 4.420 nan 0.000 0.276 103 P C -0.294 177.052 177.300 0.075 0.000 1.230 103 P CA 0.124 63.255 63.100 0.052 0.000 0.776 103 P CB 1.297 33.023 31.700 0.043 0.000 0.888 104 A N 2.817 125.696 122.820 0.099 0.000 3.004 104 A HA 0.084 4.404 4.320 0.000 0.000 0.254 104 A C 1.543 179.244 177.584 0.195 0.000 1.857 104 A CA 0.063 52.164 52.037 0.107 0.000 1.460 104 A CB -1.164 17.876 19.000 0.067 0.000 0.963 104 A HN 0.636 nan 8.150 nan 0.000 0.624 105 T N 0.217 114.873 114.554 0.171 0.000 2.822 105 T HA -0.145 4.205 4.350 0.000 0.000 0.270 105 T C 1.927 176.769 174.700 0.236 0.000 1.064 105 T CA 1.801 64.027 62.100 0.211 0.000 1.131 105 T CB -0.053 68.873 68.868 0.097 0.000 0.858 105 T HN 0.696 nan 8.240 nan 0.000 0.483 106 G N 0.977 109.855 108.800 0.129 0.000 2.679 106 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 106 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 106 G C 0.959 175.874 174.900 0.025 0.000 1.137 106 G CA 0.256 45.402 45.100 0.076 0.000 0.787 106 G HN 0.387 nan 8.290 nan 0.000 0.534 107 D N -0.159 120.221 120.400 -0.032 0.000 2.363 107 D HA 0.087 4.728 4.640 0.000 0.000 0.220 107 D C 0.015 176.019 176.300 -0.493 0.000 0.994 107 D CA 0.267 54.090 54.000 -0.296 0.000 0.890 107 D CB 0.060 40.583 40.800 -0.463 0.000 0.906 107 D HN 0.297 nan 8.370 nan 0.000 0.530 108 F N 0.184 120.134 119.950 -0.000 0.000 2.480 108 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 108 F C 0.249 176.049 175.800 -0.000 0.000 1.091 108 F CA -1.034 56.966 58.000 -0.000 0.000 0.972 108 F CB 1.698 40.698 39.000 -0.000 0.000 1.150 108 F HN -0.343 nan 8.300 nan 0.000 0.467 109 M N 2.852 122.551 119.600 0.165 0.000 2.326 109 M HA 0.412 4.892 4.480 0.000 0.000 0.306 109 M C -1.278 175.075 176.300 0.090 0.000 1.054 109 M CA -0.760 54.598 55.300 0.096 0.000 0.922 109 M CB 1.619 34.247 32.600 0.047 0.000 1.632 109 M HN 0.671 nan 8.290 nan 0.000 0.436 110 N N 5.664 124.404 118.700 0.066 0.000 2.452 110 N HA 0.489 5.229 4.740 0.000 0.000 0.266 110 N C -1.090 174.442 175.510 0.037 0.000 1.175 110 N CA 0.276 53.354 53.050 0.047 0.000 0.945 110 N CB 0.438 38.944 38.487 0.031 0.000 1.063 110 N HN 0.709 nan 8.380 nan 0.000 0.472 111 M N 0.104 119.725 119.600 0.035 0.000 2.949 111 M HA 0.492 4.972 4.480 0.000 0.000 0.270 111 M C -1.426 174.888 176.300 0.022 0.000 1.221 111 M CA -0.992 54.323 55.300 0.026 0.000 0.818 111 M CB 1.425 34.040 32.600 0.026 0.000 1.635 111 M HN 0.211 nan 8.290 nan 0.000 0.492 112 S N 0.678 116.388 115.700 0.017 0.000 2.570 112 S HA 0.824 5.294 4.470 0.000 0.000 0.286 112 S C -2.718 171.889 174.600 0.012 0.000 1.099 112 S CA -1.081 57.128 58.200 0.014 0.000 0.913 112 S CB 1.792 64.999 63.200 0.011 0.000 1.085 112 S HN 0.703 nan 8.310 nan 0.000 0.480 113 P HA 0.085 nan 4.420 nan 0.000 0.267 113 P C 0.220 177.524 177.300 0.007 0.000 1.201 113 P CA -0.242 62.864 63.100 0.009 0.000 0.775 113 P CB 0.285 31.989 31.700 0.008 0.000 0.854 114 V N 0.843 120.761 119.914 0.006 0.000 2.865 114 V HA 0.614 4.734 4.120 0.000 0.000 0.163 114 V C 1.161 177.257 176.094 0.004 0.000 1.150 114 V CA 1.134 63.437 62.300 0.005 0.000 1.413 114 V CB -0.809 31.016 31.823 0.004 0.000 1.014 114 V HN 1.078 nan 8.190 nan 0.000 0.453 115 G N 0.000 108.802 108.800 0.003 0.000 5.446 115 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 115 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 115 G CA 0.000 45.102 45.100 0.003 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925