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 1ucy_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.024 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.240 110.047 108.800 0.011 0.000 2.234 2 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 2 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 2 G C -0.222 174.689 174.900 0.017 0.000 0.987 2 G CA 0.613 45.718 45.100 0.009 0.000 0.625 2 G HN 1.372 nan 8.290 nan 0.000 0.532 3 L N 1.817 123.054 121.223 0.025 0.000 2.259 3 L HA 0.473 4.812 4.340 -0.000 0.000 0.288 3 L C 0.933 177.837 176.870 0.055 0.000 1.051 3 L CA -0.803 54.059 54.840 0.037 0.000 0.824 3 L CB 0.948 43.026 42.059 0.031 0.000 1.206 3 L HN 0.109 nan 8.230 nan 0.000 0.429 4 R N 3.961 124.513 120.500 0.087 0.000 2.389 4 R HA 0.151 4.491 4.340 -0.000 0.000 0.295 4 R C -1.643 174.735 176.300 0.130 0.000 1.075 4 R CA -1.590 54.592 56.100 0.135 0.000 1.005 4 R CB 0.570 31.010 30.300 0.235 0.000 0.987 4 R HN 0.304 nan 8.270 nan 0.000 0.452 5 P HA -0.183 nan 4.420 nan 0.000 0.214 5 P C 0.847 178.141 177.300 -0.010 0.000 1.163 5 P CA 1.072 64.192 63.100 0.033 0.000 0.889 5 P CB 0.210 31.922 31.700 0.021 0.000 0.790 6 L N -3.278 117.918 121.223 -0.045 0.000 2.551 6 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 6 L C 1.404 177.930 176.870 -0.575 0.000 1.153 6 L CA 1.370 56.031 54.840 -0.298 0.000 0.851 6 L CB -1.386 40.437 42.059 -0.393 0.000 0.959 6 L HN -0.033 nan 8.230 nan 0.000 0.451 7 F N -1.491 118.459 119.950 -0.000 0.000 2.009 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.228 7 F C 2.184 177.984 175.800 -0.000 0.000 1.168 7 F CA -0.250 57.750 58.000 -0.000 0.000 1.286 7 F CB -0.328 38.672 39.000 -0.000 0.000 1.725 7 F HN -0.242 nan 8.300 nan 0.000 0.418 8 E N 1.141 121.478 120.200 0.230 0.000 2.038 8 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 8 E C 1.686 178.328 176.600 0.070 0.000 1.000 8 E CA 1.719 58.189 56.400 0.116 0.000 0.803 8 E CB -0.213 29.537 29.700 0.083 0.000 0.750 8 E HN 0.241 nan 8.360 nan 0.000 0.448 9 K N -0.027 120.409 120.400 0.060 0.000 2.442 9 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 9 K C 1.583 178.192 176.600 0.015 0.000 1.042 9 K CA 0.753 57.059 56.287 0.031 0.000 0.958 9 K CB 0.084 32.599 32.500 0.026 0.000 0.766 9 K HN -0.127 nan 8.250 nan 0.000 0.474 10 K N 0.431 120.838 120.400 0.012 0.000 2.358 10 K HA 0.021 4.341 4.320 -0.000 0.000 0.200 10 K C -0.237 176.363 176.600 -0.001 0.000 1.030 10 K CA 0.221 56.499 56.287 -0.015 0.000 1.097 10 K CB 0.582 33.043 32.500 -0.065 0.000 0.862 10 K HN -0.127 nan 8.250 nan 0.000 0.534 11 Q N -1.243 118.572 119.800 0.026 0.000 2.489 11 Q HA -0.134 4.206 4.340 -0.000 0.000 0.259 11 Q C -1.246 174.781 176.000 0.045 0.000 0.934 11 Q CA 0.886 56.709 55.803 0.033 0.000 1.131 11 Q CB -2.218 26.531 28.738 0.018 0.000 1.472 11 Q HN 0.133 nan 8.270 nan 0.000 0.560 12 V N 0.096 120.050 119.914 0.066 0.000 2.483 12 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 12 V C 0.769 177.004 176.094 0.236 0.000 1.035 12 V CA -0.755 61.602 62.300 0.096 0.000 0.896 12 V CB 1.979 33.802 31.823 0.001 0.000 0.986 12 V HN 0.198 nan 8.190 nan 0.000 0.447 13 Q N 1.296 121.215 119.800 0.199 0.000 2.239 13 Q HA 0.621 4.961 4.340 -0.000 0.000 0.193 13 Q C 1.076 177.219 176.000 0.237 0.000 1.004 13 Q CA 0.232 56.140 55.803 0.175 0.000 1.040 13 Q CB 1.489 30.278 28.738 0.085 0.000 1.149 13 Q HN 1.129 nan 8.270 nan 0.000 0.535 14 G N -0.014 108.784 108.800 -0.003 0.000 2.205 14 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.180 14 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.180 14 G C 0.117 175.016 174.900 -0.003 0.000 1.004 14 G CA 0.047 45.145 45.100 -0.003 0.000 0.670 14 G HN 0.544 nan 8.290 nan 0.000 0.496 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535