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 1a1r_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP K 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 0.979 109.779 108.800 -0.000 0.000 2.667 21 G HA2 0.135 4.095 3.960 -0.000 0.000 0.250 21 G HA3 0.135 4.095 3.960 -0.000 0.000 0.250 21 G C -0.378 174.522 174.900 -0.000 0.000 1.212 21 G CA -0.480 44.620 45.100 -0.000 0.000 0.874 21 G HN -0.110 8.180 8.290 -0.000 0.000 0.561 22 S N -1.377 114.323 115.700 -0.000 0.000 2.632 22 S HA 0.059 4.529 4.470 -0.000 0.000 0.271 22 S C -0.086 174.514 174.600 -0.000 0.000 1.260 22 S CA -0.441 57.759 58.200 -0.000 0.000 1.010 22 S CB 1.715 64.915 63.200 -0.000 0.000 0.965 22 S HN -0.175 8.135 8.310 -0.000 0.000 0.534 23 V N 2.497 122.411 119.914 -0.000 0.000 2.555 23 V HA 0.029 4.149 4.120 -0.000 0.000 0.286 23 V C -0.138 175.956 176.094 -0.000 0.000 1.044 23 V CA 0.215 62.515 62.300 -0.000 0.000 1.026 23 V CB 0.349 32.172 31.823 -0.000 0.000 0.981 23 V HN 0.096 8.286 8.190 -0.000 0.000 0.480 24 V N 6.143 126.057 119.914 -0.000 0.000 2.555 24 V HA 0.298 4.418 4.120 -0.000 0.000 0.302 24 V C -0.236 175.858 176.094 -0.000 0.000 1.038 24 V CA -1.186 61.114 62.300 -0.000 0.000 0.887 24 V CB 1.684 33.507 31.823 -0.000 0.000 0.991 24 V HN 0.207 8.397 8.190 -0.000 0.000 0.434 25 I N 4.449 125.019 120.570 -0.000 0.000 2.436 25 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 25 I C 0.350 176.467 176.117 -0.000 0.000 1.083 25 I CA 0.855 62.155 61.300 -0.000 0.000 1.372 25 I CB 0.047 38.047 38.000 -0.000 0.000 1.408 25 I HN 0.223 8.433 8.210 -0.000 0.000 0.516 26 V N 3.145 123.059 119.914 -0.000 0.000 3.483 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 26 V C 0.461 176.555 176.094 -0.000 0.000 1.389 26 V CA -0.312 61.988 62.300 -0.000 0.000 1.101 26 V CB -0.014 31.809 31.823 -0.000 0.000 0.971 26 V HN 0.720 8.910 8.190 -0.000 0.000 0.434 27 G N 0.138 108.938 108.800 -0.000 0.000 2.321 27 G HA2 0.406 4.366 3.960 -0.000 0.000 0.296 27 G HA3 0.406 4.366 3.960 -0.000 0.000 0.296 27 G C -2.205 172.695 174.900 -0.000 0.000 1.287 27 G CA -0.565 44.535 45.100 -0.000 0.000 0.846 27 G HN 0.316 8.552 8.290 -0.000 0.054 0.508 28 R N -1.617 118.883 120.500 -0.000 0.000 2.716 28 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 28 R C -1.729 174.571 176.300 -0.000 0.000 1.028 28 R CA -0.690 55.410 56.100 -0.000 0.000 0.883 28 R CB 2.177 32.477 30.300 -0.000 0.000 1.250 28 R HN 0.091 8.361 8.270 -0.000 0.000 0.465 29 I N 1.541 122.111 120.570 -0.000 0.000 2.447 29 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 29 I C -0.881 175.236 176.117 -0.000 0.000 1.023 29 I CA -0.265 61.035 61.300 -0.000 0.000 1.083 29 I CB 1.720 39.720 38.000 -0.000 0.000 1.245 29 I HN 0.171 8.381 8.210 -0.000 0.000 0.434 30 V N 7.017 126.931 119.914 -0.000 0.000 2.350 30 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 30 V C -0.023 176.071 176.094 -0.000 0.000 1.028 30 V CA -0.124 62.176 62.300 -0.000 0.000 0.860 30 V CB -0.046 31.776 31.823 -0.000 0.000 0.990 30 V HN 0.470 8.660 8.190 -0.000 0.000 0.453 31 L N 6.266 127.489 121.223 -0.000 0.000 2.354 31 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 31 L C 0.856 177.726 176.870 -0.000 0.000 1.091 31 L CA 1.415 56.255 54.840 -0.000 0.000 0.828 31 L CB 0.482 42.541 42.059 -0.000 0.000 0.973 31 L HN 0.527 8.757 8.230 -0.000 0.000 0.461 32 S N -0.965 114.735 115.700 -0.000 0.000 2.507 32 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 32 S C 1.161 175.761 174.600 -0.000 0.000 0.988 32 S CA 0.118 58.319 58.200 -0.000 0.000 0.944 32 S CB 0.042 63.242 63.200 -0.000 0.000 0.762 32 S HN -0.358 7.952 8.310 -0.000 0.000 0.526 33 G N 1.054 109.854 108.800 -0.000 0.000 2.554 33 G HA2 0.009 3.969 3.960 -0.000 0.000 0.238 33 G HA3 0.009 3.969 3.960 -0.000 0.000 0.238 33 G C -1.541 173.359 174.900 -0.000 0.000 1.259 33 G CA -0.167 44.932 45.100 -0.000 0.000 0.843 33 G HN -0.124 8.120 8.290 -0.000 0.046 0.582 34 K N 1.122 121.522 120.400 -0.000 0.000 2.443 34 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 34 K C -2.246 174.354 176.600 -0.000 0.000 0.972 34 K CA -1.856 54.431 56.287 -0.000 0.000 0.833 34 K CB 1.738 34.238 32.500 -0.000 0.000 1.317 34 K HN 0.205 8.455 8.250 -0.000 0.000 0.441 35 P HA -0.078 4.342 4.420 -0.000 0.000 0.259 35 P C -2.074 175.226 177.300 -0.000 0.000 1.163 35 P CA 0.735 63.835 63.100 -0.000 0.000 0.760 35 P CB 0.541 32.241 31.700 -0.000 0.000 0.762 36 A N 3.637 126.457 122.820 -0.000 0.000 2.515 36 A HA 0.258 4.578 4.320 -0.000 0.000 0.298 36 A C -0.902 176.682 177.584 -0.000 0.000 1.059 36 A CA -0.661 51.376 52.037 -0.000 0.000 0.698 36 A CB 1.938 20.938 19.000 -0.000 0.000 1.289 36 A HN -0.030 8.120 8.150 -0.000 0.000 0.404 37 I N 1.140 121.710 120.570 -0.000 0.000 2.396 37 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 37 I C -0.478 175.639 176.117 -0.000 0.000 1.056 37 I CA 0.346 61.646 61.300 -0.000 0.000 1.365 37 I CB 0.590 38.590 38.000 -0.000 0.000 1.407 37 I HN 0.194 8.404 8.210 -0.000 0.000 0.509 38 I N 8.664 129.234 120.570 -0.000 0.000 2.752 38 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 38 I C -1.429 174.688 176.117 -0.000 0.000 1.180 38 I CA -1.395 59.905 61.300 -0.000 0.000 1.404 38 I CB -0.245 37.755 38.000 -0.000 0.000 1.389 38 I HN 0.218 8.428 8.210 -0.000 0.000 0.549 39 P HA 0.049 4.469 4.420 -0.000 0.000 0.266 39 P C -1.339 175.961 177.300 -0.000 0.000 1.195 39 P CA -0.108 62.992 63.100 -0.000 0.000 0.768 39 P CB 0.603 32.303 31.700 -0.000 0.000 0.838 40 K N 0.000 120.400 120.400 -0.000 0.000 2.780 40 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 40 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 40 K HN 0.000 8.250 8.250 -0.000 0.000 0.543