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 3cii_1_F DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 M N 2.585 122.178 119.600 -0.012 0.000 2.471 2 M HA 0.965 5.445 4.480 0.000 0.000 0.309 2 M C 0.538 176.827 176.300 -0.017 0.000 1.186 2 M CA -0.054 55.237 55.300 -0.015 0.000 1.008 2 M CB 1.529 34.119 32.600 -0.017 0.000 1.551 2 M HN 1.650 nan 8.290 nan 0.000 0.477 3 A N 2.227 125.035 122.820 -0.020 0.000 2.580 3 A HA 0.211 4.531 4.320 0.000 0.000 0.244 3 A C -1.412 176.155 177.584 -0.027 0.000 1.045 3 A CA -0.875 51.148 52.037 -0.023 0.000 0.761 3 A CB -0.993 17.991 19.000 -0.026 0.000 0.962 3 A HN 0.793 nan 8.150 nan 0.000 0.512 4 P HA 0.059 nan 4.420 nan 0.000 0.242 4 P C 0.147 177.425 177.300 -0.037 0.000 1.197 4 P CA 0.651 63.736 63.100 -0.026 0.000 0.765 4 P CB 0.110 31.799 31.700 -0.019 0.000 0.936 5 R N -1.079 119.394 120.500 -0.046 0.000 2.633 5 R HA 0.382 4.722 4.340 0.000 0.000 0.256 5 R C -0.934 175.320 176.300 -0.076 0.000 1.131 5 R CA -0.245 55.817 56.100 -0.063 0.000 0.994 5 R CB 0.983 31.256 30.300 -0.045 0.000 1.261 5 R HN -0.194 nan 8.270 nan 0.000 0.446 6 T N 2.800 117.282 114.554 -0.120 0.000 2.797 6 T HA 0.532 4.882 4.350 0.000 0.000 0.267 6 T C -0.278 174.334 174.700 -0.146 0.000 0.986 6 T CA -0.818 61.206 62.100 -0.127 0.000 0.999 6 T CB 0.687 69.462 68.868 -0.155 0.000 1.508 6 T HN 0.290 nan 8.240 nan 0.000 0.595 7 L N 0.534 121.676 121.223 -0.135 0.000 2.331 7 L HA 0.512 4.852 4.340 0.000 0.000 0.275 7 L C -1.063 175.721 176.870 -0.144 0.000 1.022 7 L CA -0.840 53.945 54.840 -0.093 0.000 0.812 7 L CB 1.239 43.285 42.059 -0.021 0.000 1.257 7 L HN 0.558 nan 8.230 nan 0.000 0.435 8 F N 3.175 123.125 119.950 -0.000 0.000 2.390 8 F HA 0.300 4.827 4.527 -0.000 0.000 0.361 8 F C 0.566 176.366 175.800 -0.000 0.000 1.124 8 F CA -0.482 57.518 58.000 -0.000 0.000 1.149 8 F CB 0.730 39.730 39.000 -0.000 0.000 1.160 8 F HN 0.248 nan 8.300 nan 0.000 0.501 9 L N 0.000 121.336 121.223 0.188 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.904 54.840 0.107 0.000 0.813 9 L CB 0.000 42.100 42.059 0.068 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502