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 2no3_1_G DATA FIRST_RESID 554 DATA SEQUENCE PKRPTTLNLF 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 554 P HA 0.000 nan 4.420 nan 0.000 0.216 554 P C 0.000 177.301 177.300 0.002 0.000 1.155 554 P CA 0.000 63.101 63.100 0.002 0.000 0.800 554 P CB 0.000 31.701 31.700 0.001 0.000 0.726 555 K N 0.831 121.233 120.400 0.002 0.000 2.118 555 K HA 0.686 5.006 4.320 0.000 0.000 0.254 555 K C -0.181 176.421 176.600 0.003 0.000 0.961 555 K CA -0.941 55.347 56.287 0.003 0.000 0.876 555 K CB 2.117 34.619 32.500 0.003 0.000 1.077 555 K HN 0.070 nan 8.250 nan 0.000 0.440 556 R N 1.872 122.374 120.500 0.003 0.000 2.490 556 R HA 0.183 4.523 4.340 0.000 0.000 0.280 556 R C -2.037 174.266 176.300 0.005 0.000 1.077 556 R CA -1.532 54.570 56.100 0.004 0.000 1.065 556 R CB -0.082 30.220 30.300 0.003 0.000 1.003 556 R HN 0.570 nan 8.270 nan 0.000 0.470 557 P HA 0.065 nan 4.420 nan 0.000 0.270 557 P C -0.095 177.210 177.300 0.008 0.000 1.223 557 P CA 0.065 63.170 63.100 0.007 0.000 0.785 557 P CB 0.733 32.437 31.700 0.007 0.000 0.923 558 T N -3.779 110.782 114.554 0.011 0.000 3.130 558 T HA 0.178 4.528 4.350 0.000 0.000 0.288 558 T C 0.118 174.829 174.700 0.018 0.000 0.936 558 T CA -0.227 61.881 62.100 0.013 0.000 0.897 558 T CB -0.043 68.832 68.868 0.012 0.000 1.178 558 T HN 0.548 nan 8.240 nan 0.000 0.543 559 T N 1.492 116.058 114.554 0.020 0.000 2.949 559 T HA 0.667 5.017 4.350 0.000 0.000 0.300 559 T C -1.803 172.914 174.700 0.029 0.000 0.988 559 T CA -0.703 61.413 62.100 0.028 0.000 0.993 559 T CB 1.421 70.305 68.868 0.027 0.000 0.984 559 T HN 0.137 nan 8.240 nan 0.000 0.442 560 L N 5.353 126.598 121.223 0.036 0.000 2.377 560 L HA 0.555 4.895 4.340 0.000 0.000 0.270 560 L C -0.244 176.655 176.870 0.048 0.000 0.991 560 L CA -0.519 54.337 54.840 0.028 0.000 0.851 560 L CB 1.423 43.488 42.059 0.010 0.000 1.218 560 L HN 0.766 nan 8.230 nan 0.000 0.420 561 N N 5.628 124.361 118.700 0.055 0.000 2.438 561 N HA 0.102 4.842 4.740 0.000 0.000 0.267 561 N C -0.496 175.043 175.510 0.047 0.000 1.222 561 N CA 0.276 53.386 53.050 0.100 0.000 0.930 561 N CB 0.569 39.110 38.487 0.089 0.000 1.083 561 N HN 0.760 nan 8.380 nan 0.000 0.476 562 L N 4.661 125.897 121.223 0.021 0.000 3.168 562 L HA 0.366 4.706 4.340 0.000 0.000 0.277 562 L C -0.949 175.412 176.870 -0.849 0.000 1.308 562 L CA -0.197 54.416 54.840 -0.378 0.000 0.976 562 L CB -0.294 41.459 42.059 -0.509 0.000 1.383 562 L HN 0.349 nan 8.230 nan 0.000 0.572 563 F N 0.000 119.950 119.950 -0.000 0.000 2.286 563 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 563 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 563 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 563 F HN 0.000 nan 8.300 nan 0.000 0.574