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 2zvv_1_X DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH S 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.314 176.300 0.024 0.000 0.893 143 R CA 0.000 56.109 56.100 0.015 0.000 0.921 143 R CB 0.000 30.306 30.300 0.010 0.000 0.687 144 Q N 1.952 121.766 119.800 0.024 0.000 2.307 144 Q HA 0.353 4.693 4.340 -0.000 0.000 0.261 144 Q C 0.697 176.725 176.000 0.047 0.000 1.051 144 Q CA 0.813 56.636 55.803 0.034 0.000 0.911 144 Q CB 0.916 29.670 28.738 0.026 0.000 1.227 144 Q HN 0.995 nan 8.270 nan 0.000 0.418 145 T N 0.879 115.480 114.554 0.079 0.000 2.754 145 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 145 T C 0.100 174.876 174.700 0.125 0.000 0.997 145 T CA -0.736 61.429 62.100 0.108 0.000 0.982 145 T CB 0.909 69.905 68.868 0.214 0.000 1.027 145 T HN 0.454 nan 8.240 nan 0.000 0.529 146 S N 0.645 116.422 115.700 0.128 0.000 2.578 146 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 146 S C 1.324 176.056 174.600 0.219 0.000 1.091 146 S CA -0.999 57.274 58.200 0.122 0.000 1.032 146 S CB 1.501 64.737 63.200 0.060 0.000 1.064 146 S HN 0.649 nan 8.310 nan 0.000 0.508 147 M N 1.882 121.587 119.600 0.174 0.000 2.159 147 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 147 M C 2.258 178.681 176.300 0.204 0.000 1.063 147 M CA 1.596 57.017 55.300 0.203 0.000 1.110 147 M CB -2.043 30.646 32.600 0.148 0.000 1.374 147 M HN 0.900 nan 8.290 nan 0.000 0.411 148 T N -2.551 112.080 114.554 0.128 0.000 3.098 148 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 148 T C 1.053 175.754 174.700 0.002 0.000 1.145 148 T CA 0.979 63.130 62.100 0.085 0.000 1.092 148 T CB -0.332 68.577 68.868 0.068 0.000 0.908 148 T HN 0.219 nan 8.240 nan 0.000 0.526 149 D N -0.122 120.232 120.400 -0.077 0.000 2.355 149 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 149 D C 0.716 176.604 176.300 -0.686 0.000 1.004 149 D CA 0.396 54.179 54.000 -0.361 0.000 0.880 149 D CB 0.009 40.510 40.800 -0.498 0.000 0.911 149 D HN 0.513 nan 8.370 nan 0.000 0.528 150 F N -1.236 118.576 119.950 -0.230 0.000 2.549 150 F HA 0.168 4.695 4.527 -0.000 0.000 0.275 150 F C 0.101 175.613 175.800 -0.481 0.000 0.990 150 F CA -0.177 57.547 58.000 -0.460 0.000 1.274 150 F CB 0.387 38.904 39.000 -0.804 0.000 1.064 150 F HN -0.263 nan 8.300 nan 0.000 0.715 151 Y N 0.323 120.690 120.300 0.112 0.000 2.409 151 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 151 Y C -0.173 175.689 175.900 -0.063 0.000 0.973 151 Y CA -2.122 55.937 58.100 -0.068 0.000 1.064 151 Y CB 0.287 38.726 38.460 -0.034 0.000 1.207 151 Y HN 0.025 nan 8.280 nan 0.000 0.452 152 H N -1.737 117.453 119.070 0.199 0.000 2.544 152 H HA 0.742 5.298 4.556 -0.000 0.000 0.342 152 H C 0.139 175.522 175.328 0.092 0.000 1.185 152 H CA -1.387 54.728 56.048 0.111 0.000 1.264 152 H CB 0.527 30.329 29.762 0.067 0.000 1.607 152 H HN 0.528 nan 8.280 nan 0.000 0.550 153 S N 0.000 115.852 115.700 0.253 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.296 58.200 0.160 0.000 0.000 153 S CB 0.000 63.260 63.200 0.101 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000