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 2jv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.912 3.960 -0.080 0.000 0.244 1 G C 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 I N -2.164 118.242 120.570 -0.274 0.000 2.493 2 I HA -0.197 3.860 4.170 -0.189 0.000 0.254 2 I C 0.935 176.955 176.117 -0.161 0.000 1.160 2 I CA 2.462 63.599 61.300 -0.272 0.000 1.445 2 I CB 0.133 37.844 38.000 -0.481 0.000 1.086 2 I HN 0.178 8.143 8.210 -0.409 0.000 0.433 3 V N 0.407 120.240 119.914 -0.136 0.000 2.720 3 V HA -0.404 3.668 4.120 -0.080 0.000 0.256 3 V C 1.050 177.109 176.094 -0.059 0.000 1.082 3 V CA 2.881 65.131 62.300 -0.084 0.000 1.101 3 V CB -0.630 31.151 31.823 -0.070 0.000 0.693 3 V HN -0.230 7.865 8.190 -0.160 0.000 0.479 4 E N -0.759 119.407 120.200 -0.056 0.000 2.110 4 E HA -0.078 4.254 4.350 -0.030 0.000 0.193 4 E C 1.601 178.181 176.600 -0.034 0.000 0.950 4 E CA 1.621 57.999 56.400 -0.037 0.000 0.840 4 E CB 0.870 30.554 29.700 -0.027 0.000 0.809 4 E HN -0.529 7.643 8.360 -0.071 0.145 0.465 5 Q N -0.417 119.359 119.800 -0.041 0.000 2.170 5 Q HA -0.185 4.149 4.340 -0.011 0.000 0.203 5 Q C 1.937 177.924 176.000 -0.022 0.000 0.976 5 Q CA 2.562 58.350 55.803 -0.024 0.000 0.858 5 Q CB -0.153 28.575 28.738 -0.018 0.000 0.907 5 Q HN 0.024 8.261 8.270 -0.054 0.000 0.433 6 c N -4.196 114.379 118.600 -0.041 0.000 2.512 6 c HA -0.134 4.511 4.570 -0.014 -0.083 0.276 6 c C 1.290 175.367 174.090 -0.022 0.000 1.368 6 c CA 2.292 58.603 56.329 -0.029 0.000 1.755 6 c CB -0.590 41.892 42.510 -0.046 0.000 2.008 6 c HN 0.141 8.217 8.230 -0.064 0.116 0.511 7 C N -1.301 117.983 119.300 -0.027 0.000 2.664 7 C HA 0.126 4.576 4.460 -0.017 0.000 0.285 7 C C 1.306 176.287 174.990 -0.014 0.000 1.386 7 C CA 2.167 61.172 59.018 -0.021 0.000 1.753 7 C CB -0.207 27.518 27.740 -0.026 0.000 2.115 7 C HN -0.331 7.787 8.230 -0.035 0.091 0.577 8 T N 1.550 116.095 114.554 -0.015 0.000 2.812 8 T HA -0.118 4.227 4.350 -0.009 0.000 0.264 8 T C 0.139 174.835 174.700 -0.006 0.000 1.042 8 T CA 2.804 64.899 62.100 -0.010 0.000 1.140 8 T CB 0.306 69.168 68.868 -0.011 0.000 0.870 8 T HN -0.236 7.992 8.240 -0.019 0.000 0.445 9 S N -0.318 115.379 115.700 -0.006 0.000 2.623 9 S HA 0.201 4.672 4.470 0.001 0.000 0.287 9 S C -1.021 173.579 174.600 0.001 0.000 1.123 9 S CA -1.221 56.979 58.200 -0.000 0.000 1.016 9 S CB 1.459 64.660 63.200 0.003 0.000 1.233 9 S HN -0.623 7.681 8.310 -0.010 0.000 0.512 10 I N 0.052 120.626 120.570 0.007 0.000 2.525 10 I HA 0.083 4.258 4.170 0.007 0.000 0.301 10 I C -0.923 175.204 176.117 0.018 0.000 0.992 10 I CA -0.694 60.612 61.300 0.011 0.000 1.162 10 I CB 1.902 39.910 38.000 0.013 0.000 1.332 10 I HN 0.063 8.278 8.210 0.009 0.000 0.458 11 c N 4.313 122.926 118.600 0.021 0.000 2.971 11 c HA 0.721 5.456 4.570 0.048 -0.137 0.310 11 c C -1.289 172.831 174.090 0.050 0.000 1.285 11 c CA -2.855 53.497 56.329 0.038 0.000 1.593 11 c CB 3.197 45.723 42.510 0.028 0.000 2.076 11 c HN 0.270 8.510 8.230 0.017 0.000 0.472 12 S N 0.592 116.339 115.700 0.078 0.000 2.690 12 S HA 0.388 4.901 4.470 0.072 0.000 0.291 12 S C 0.889 175.551 174.600 0.103 0.000 1.138 12 S CA -1.187 57.069 58.200 0.095 0.000 1.013 12 S CB 1.921 65.201 63.200 0.133 0.000 1.053 12 S HN 0.560 9.269 8.310 0.092 -0.344 0.539 13 L N 0.706 121.990 121.223 0.102 0.000 2.131 13 L HA -0.286 4.098 4.340 0.074 0.000 0.210 13 L C 1.779 178.727 176.870 0.129 0.000 1.092 13 L CA 3.022 57.921 54.840 0.097 0.000 0.759 13 L CB -0.785 41.323 42.059 0.082 0.000 0.903 13 L HN 0.583 8.869 8.230 0.092 0.000 0.435 14 Y N -0.710 119.609 120.300 0.031 0.000 2.274 14 Y HA -0.478 4.085 4.550 0.022 0.000 0.290 14 Y C 1.334 177.259 175.900 0.041 0.000 1.145 14 Y CA 2.830 60.947 58.100 0.028 0.000 1.203 14 Y CB -0.425 38.046 38.460 0.019 0.000 0.984 14 Y HN -0.122 8.306 8.280 0.268 0.013 0.533 15 Q N -1.896 117.943 119.800 0.065 0.000 2.123 15 Q HA -0.273 4.028 4.340 -0.065 0.000 0.199 15 Q C 2.778 178.851 176.000 0.122 0.000 0.966 15 Q CA 2.617 58.447 55.803 0.046 0.000 0.845 15 Q CB 0.136 28.951 28.738 0.130 0.000 0.907 15 Q HN -0.529 7.727 8.270 0.177 0.119 0.439 16 L N -0.277 121.020 121.223 0.123 0.000 2.127 16 L HA -0.376 4.131 4.340 0.278 0.000 0.211 16 L C 2.166 179.106 176.870 0.118 0.000 1.089 16 L CA 2.964 57.901 54.840 0.162 0.000 0.757 16 L CB -0.413 41.695 42.059 0.083 0.000 0.899 16 L HN 0.070 8.358 8.230 0.097 0.000 0.434 17 E N -0.594 119.604 120.200 -0.003 0.000 2.265 17 E HA -0.333 4.004 4.350 -0.022 0.000 0.196 17 E C 2.534 179.046 176.600 -0.147 0.000 0.996 17 E CA 2.401 58.758 56.400 -0.071 0.000 0.832 17 E CB -0.357 29.275 29.700 -0.113 0.000 0.756 17 E HN -0.010 8.334 8.360 -0.012 0.009 0.491 18 N N -0.417 118.140 118.700 -0.238 0.000 2.309 18 N HA -0.199 4.330 4.740 -0.351 0.000 0.182 18 N C 1.088 176.278 175.510 -0.533 0.000 1.018 18 N CA 2.229 55.022 53.050 -0.429 0.000 0.876 18 N CB 0.218 38.355 38.487 -0.583 0.000 0.972 18 N HN -0.527 7.597 8.380 -0.185 0.145 0.434 19 Y N -4.210 116.051 120.300 -0.064 0.000 2.457 19 Y HA 0.080 4.607 4.550 -0.039 0.000 0.263 19 Y C -0.098 175.781 175.900 -0.034 0.000 1.164 19 Y CA -0.030 58.044 58.100 -0.042 0.000 1.274 19 Y CB 0.036 38.475 38.460 -0.035 0.000 1.097 19 Y HN -0.579 7.571 8.280 0.034 0.150 0.523 20 C N 0.758 120.079 119.300 0.034 0.000 2.727 20 C HA -0.050 4.430 4.460 0.034 0.000 0.401 20 C C 0.975 175.961 174.990 -0.006 0.000 1.294 20 C CA 0.016 59.042 59.018 0.014 0.000 2.134 20 C CB 0.100 27.836 27.740 -0.006 0.000 2.724 20 C HN -0.387 7.779 8.230 -0.011 0.058 0.677 21 N N 0.000 118.700 118.700 0.000 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.488 38.487 0.001 0.000 1.341 21 N HN 0.000 8.384 8.380 0.007 0.000 0.667