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 2bn5_1_B DATA FIRST_RESID 405 DATA SEQUENCE RPPPAHHNMF SVPPPPILGR G 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 405 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 405 R C 0.000 176.295 176.300 -0.008 0.000 0.893 405 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 405 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 406 P HA 0.087 4.502 4.420 -0.009 0.000 0.253 406 P C -2.507 174.787 177.300 -0.010 0.000 1.170 406 P CA -0.253 62.841 63.100 -0.011 0.000 0.806 406 P CB -0.030 31.662 31.700 -0.014 0.000 0.775 407 P HA 0.176 4.593 4.420 -0.005 0.000 0.269 407 P C -2.052 175.245 177.300 -0.004 0.000 1.252 407 P CA -1.032 62.065 63.100 -0.005 0.000 0.780 407 P CB -0.125 31.574 31.700 -0.002 0.000 0.829 408 P HA 0.228 4.640 4.420 -0.012 0.000 0.272 408 P C -1.731 175.574 177.300 0.008 0.000 1.243 408 P CA -0.134 62.963 63.100 -0.005 0.000 0.803 408 P CB 0.534 32.231 31.700 -0.005 0.000 0.974 409 A N -0.813 122.020 122.820 0.021 0.000 2.475 409 A HA 0.397 4.734 4.320 0.028 0.000 0.300 409 A C -1.332 176.306 177.584 0.091 0.000 1.089 409 A CA -0.073 51.986 52.037 0.036 0.000 0.948 409 A CB -0.042 18.972 19.000 0.023 0.000 1.508 409 A HN 0.567 8.729 8.150 0.019 0.000 0.385 410 H N 2.065 121.086 119.070 -0.082 0.000 2.894 410 H HA 0.290 4.729 4.556 -0.195 0.000 0.282 410 H C -1.309 173.947 175.328 -0.119 0.000 1.448 410 H CA -0.253 55.689 56.048 -0.176 0.000 1.158 410 H CB 1.531 31.150 29.762 -0.239 0.000 1.818 410 H HN 0.802 9.116 8.280 0.057 0.000 0.493 411 H N 0.522 119.386 119.070 -0.343 0.000 2.490 411 H HA 0.131 4.642 4.556 -0.075 0.000 0.354 411 H C -1.039 174.311 175.328 0.036 0.000 1.365 411 H CA -1.091 54.870 56.048 -0.144 0.000 1.413 411 H CB 1.368 31.001 29.762 -0.215 0.000 1.631 411 H HN 0.257 7.306 8.280 -2.052 0.000 0.607 412 N N -1.106 117.751 118.700 0.261 0.000 2.399 412 N HA 0.061 4.937 4.740 0.227 0.000 0.295 412 N C -1.213 174.431 175.510 0.222 0.000 1.048 412 N CA -0.514 52.665 53.050 0.215 0.000 0.886 412 N CB 0.454 39.017 38.487 0.128 0.000 1.185 412 N HN 0.154 8.660 8.380 0.210 0.000 0.487 413 M N 3.117 122.867 119.600 0.250 0.000 2.659 413 M HA 0.046 4.607 4.480 0.134 0.000 0.164 413 M C -2.500 173.976 176.300 0.293 0.000 0.989 413 M CA 0.550 55.976 55.300 0.210 0.000 0.803 413 M CB 0.695 33.411 32.600 0.194 0.000 3.145 413 M HN 0.147 8.597 8.290 0.267 0.000 0.350 414 F N 2.949 122.934 119.950 0.057 0.000 3.556 414 F HA 0.342 4.892 4.527 0.038 0.000 0.439 414 F C -1.143 174.675 175.800 0.029 0.000 0.968 414 F CA 0.568 58.593 58.000 0.042 0.000 1.448 414 F CB 0.794 39.821 39.000 0.044 0.000 2.771 414 F HN -0.136 8.291 8.300 0.212 0.000 0.735 415 S N 3.085 118.767 115.700 -0.031 0.000 2.696 415 S HA 0.341 4.861 4.470 0.082 0.000 0.172 415 S C -0.937 173.607 174.600 -0.094 0.000 0.767 415 S CA 0.777 58.974 58.200 -0.005 0.000 0.856 415 S CB 1.731 64.929 63.200 -0.003 0.000 0.782 415 S HN -0.161 8.089 8.310 -0.100 0.000 0.582 416 V N 1.856 121.698 119.914 -0.121 0.000 3.214 416 V HA 0.230 4.249 4.120 -0.168 0.000 0.433 416 V C -2.429 173.591 176.094 -0.123 0.000 1.469 416 V CA -1.587 60.639 62.300 -0.123 0.000 1.825 416 V CB -0.126 31.663 31.823 -0.056 0.000 1.245 416 V HN -0.311 7.819 8.190 -0.101 0.000 0.637 417 P HA 0.194 4.560 4.420 -0.090 0.000 0.269 417 P C -2.065 175.175 177.300 -0.100 0.000 1.215 417 P CA -1.101 61.924 63.100 -0.125 0.000 0.780 417 P CB -0.541 31.069 31.700 -0.150 0.000 0.898 418 P HA 0.136 4.529 4.420 -0.046 0.000 0.265 418 P C -2.079 175.190 177.300 -0.051 0.000 1.193 418 P CA -0.842 62.228 63.100 -0.050 0.000 0.765 418 P CB -0.563 31.115 31.700 -0.036 0.000 0.823 419 P HA 0.293 4.688 4.420 -0.042 0.000 0.276 419 P C -1.599 175.687 177.300 -0.023 0.000 1.230 419 P CA -0.909 62.171 63.100 -0.033 0.000 0.776 419 P CB -0.005 31.681 31.700 -0.023 0.000 0.888 420 P HA 0.025 4.438 4.420 -0.012 0.000 0.214 420 P C 0.679 177.976 177.300 -0.006 0.000 1.167 420 P CA 0.994 64.088 63.100 -0.011 0.000 0.882 420 P CB 0.194 31.890 31.700 -0.007 0.000 0.777 421 I N -4.908 115.660 120.570 -0.003 0.000 4.019 421 I HA 0.255 4.424 4.170 -0.001 0.000 0.257 421 I C -0.952 175.165 176.117 -0.001 0.000 1.421 421 I CA -1.131 60.168 61.300 -0.000 0.000 0.967 421 I CB 2.755 40.757 38.000 0.003 0.000 1.591 421 I HN -0.344 7.865 8.210 -0.002 0.000 0.671 422 L N 0.152 121.376 121.223 0.001 0.000 3.474 422 L HA 0.055 4.396 4.340 0.002 0.000 0.376 422 L C -0.481 176.390 176.870 0.002 0.000 1.298 422 L CA 0.195 55.035 54.840 0.001 0.000 1.019 422 L CB 0.257 42.315 42.059 -0.001 0.000 1.289 422 L HN 0.373 8.605 8.230 0.002 0.000 0.578 423 G N 0.401 109.203 108.800 0.004 0.000 2.707 423 G HA2 -0.293 3.669 3.960 0.004 0.000 0.279 423 G HA3 -0.293 3.669 3.960 0.004 0.000 0.279 423 G C -0.888 174.014 174.900 0.003 0.000 1.345 423 G CA -0.223 44.880 45.100 0.004 0.000 0.912 423 G HN -0.333 7.959 8.290 0.004 0.000 0.563 424 R N -0.313 120.189 120.500 0.003 0.000 3.066 424 R HA 0.046 4.388 4.340 0.002 0.000 0.201 424 R C -0.953 175.349 176.300 0.002 0.000 1.606 424 R CA 0.421 56.522 56.100 0.002 0.000 1.062 424 R CB 0.388 30.689 30.300 0.002 0.000 1.545 424 R HN 0.321 8.593 8.270 0.003 0.000 0.543 425 G N 0.000 108.801 108.800 0.002 0.000 5.446 425 G HA2 0.000 nan 3.960 nan 0.000 0.244 425 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 425 G CA 0.000 45.101 45.100 0.002 0.000 0.502 425 G HN 0.000 8.291 8.290 0.002 0.000 0.925