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 2rm0_1_P DATA FIRST_RESID 101 DATA SEQUENCE PPPLIPPPP 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 101 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 101 P C 0.000 177.300 177.300 -0.000 0.000 1.155 101 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 101 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 102 P HA 0.379 4.799 4.420 -0.000 0.000 0.278 102 P C -2.235 175.065 177.300 -0.000 0.000 1.238 102 P CA -0.997 62.103 63.100 -0.000 0.000 0.794 102 P CB 0.034 31.734 31.700 -0.000 0.000 0.955 103 P HA 0.090 4.510 4.420 -0.000 0.000 0.278 103 P C -0.991 176.309 177.300 -0.000 0.000 1.238 103 P CA -0.588 62.512 63.100 -0.000 0.000 0.794 103 P CB 0.756 32.456 31.700 -0.000 0.000 0.955 104 L N 1.570 122.793 121.223 -0.000 0.000 2.417 104 L HA 0.051 4.391 4.340 -0.000 0.000 0.268 104 L C 0.513 177.383 176.870 -0.000 0.000 1.158 104 L CA -0.196 54.644 54.840 -0.000 0.000 0.819 104 L CB 0.056 42.114 42.059 -0.000 0.000 1.112 104 L HN 0.140 8.370 8.230 -0.000 0.000 0.458 105 I N 3.472 124.042 120.570 -0.000 0.000 2.638 105 I HA 0.158 4.329 4.170 -0.000 0.000 0.286 105 I C -1.326 174.791 176.117 -0.000 0.000 1.088 105 I CA -1.975 59.325 61.300 -0.000 0.000 1.397 105 I CB -0.398 37.602 38.000 -0.000 0.000 1.414 105 I HN -0.051 8.159 8.210 -0.000 0.000 0.566 106 P HA 0.397 4.817 4.420 -0.000 0.000 0.278 106 P C -2.744 174.556 177.300 -0.000 0.000 1.238 106 P CA -1.456 61.644 63.100 -0.000 0.000 0.794 106 P CB -0.439 31.261 31.700 -0.000 0.000 0.955 107 P HA 0.377 4.797 4.420 -0.000 0.000 0.278 107 P C -2.395 174.905 177.300 -0.000 0.000 1.238 107 P CA -1.280 61.820 63.100 -0.000 0.000 0.794 107 P CB -0.950 30.750 31.700 -0.000 0.000 0.955 108 P HA 0.387 4.807 4.420 -0.000 0.000 0.278 108 P C -2.212 175.088 177.300 -0.000 0.000 1.238 108 P CA -1.020 62.080 63.100 -0.000 0.000 0.794 108 P CB -0.852 30.848 31.700 -0.000 0.000 0.955 109 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 109 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 109 P CB 0.000 31.700 31.700 -0.000 0.000 0.726