============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 6 1.040 5.939 19.598 37.751 -99.200 -91.000 TRP6 6 1.020 8.270 19.307 37.487 -99.200 -91.000 TRP 8 1.040 6.395 11.348 36.986 -99.200 -91.000 TRP6 8 1.020 7.098 13.298 38.119 -99.200 -91.000 TRP 24 1.040 -6.979 23.031 48.255 -99.200 -91.000 TRP6 24 1.020 -5.451 24.745 47.686 -99.200 -91.000 HIS 28 0.900 -8.134 25.869 50.536 -99.200 -91.000 PHE 44 1.000 7.917 6.741 37.638 -99.200 -91.000 PHE 46 1.000 11.900 17.012 34.512 -99.200 -91.000 TYR 47 0.840 10.738 16.697 43.416 -99.200 -91.000 PHE 61 1.000 -2.214 12.277 42.738 -99.200 -91.000 HIS 65 0.900 7.401 2.172 47.682 -99.200 -91.000 PHE 71 1.000 12.446 12.154 43.905 -99.200 -91.000 TYR 90 0.840 -2.383 5.594 55.348 -99.200 -91.000 TYR 105 0.840 11.938 12.915 54.515 -99.200 -91.000 TYR 117 0.840 -4.568 -5.806 34.542 -99.200 -91.000 TYR 118 0.840 -8.629 -13.410 33.314 -99.200 -91.000 TRP 130 1.040 5.262 -23.117 34.479 -99.200 -91.000 TRP6 130 1.020 5.665 -20.812 34.141 -99.200 -91.000 PHE 133 1.000 1.560 -17.956 32.533 -99.200 -91.000 HIS 140 0.900 -6.796 -18.810 23.123 -99.200 -91.000 PHE 142 1.000 3.159 -14.094 30.089 -99.200 -91.000 TYR 144 0.840 6.985 -10.603 31.985 -99.200 -91.000 TYR 150 0.840 6.748 -2.486 39.214 -99.200 -91.000 PHE 151 1.000 5.673 -4.512 34.867 -99.200 -91.000 TYR 153 0.840 11.946 -9.036 43.592 -99.200 -91.000 TYR 159 0.840 12.305 -20.397 40.127 -99.200 -91.000 TYR 162 0.840 18.364 -11.674 49.384 -99.200 -91.000 PHE 164 1.000 19.386 -2.841 47.693 -99.200 -91.000 TYR 187 0.840 18.652 -13.206 37.155 -99.200 -91.000 TYR 197 0.840 8.015 -22.791 29.059 -99.200 -91.000 HIS 198 0.900 10.466 -21.682 20.821 -99.200 -91.000 TRP 199 1.040 4.684 -19.289 26.254 -99.200 -91.000 TRP6 199 1.020 5.134 -19.625 28.549 -99.200 -91.000 PHE 213 1.000 -5.024 -7.965 27.519 -99.200 -91.000 TYR 221 0.840 -1.288 -6.306 29.279 -99.200 -91.000 TRP 226 1.040 0.446 0.380 34.494 -99.200 -91.000 TRP6 226 1.020 1.110 -0.555 36.564 -99.200 -91.000 PHE 238 1.000 -10.191 -5.072 32.660 -99.200 -91.000 TRP 243 1.040 3.300 -12.108 38.346 -99.200 -91.000 TRP6 243 1.020 4.853 -12.815 36.710 -99.200 -91.000 HIS 251 0.900 0.960 -18.842 45.551 -99.200 -91.000 PHE 255 1.000 10.353 -5.204 43.226 -99.200 -91.000 PHE 262 1.000 7.508 14.221 46.436 -99.200 -91.000 TRP 274 1.040 2.739 19.651 53.973 -99.200 -91.000 TRP6 274 1.020 3.127 17.420 53.290 -99.200 -91.000 TYR 289 0.840 -7.278 10.088 42.971 -99.200 -91.000 PHE 290 1.000 -11.940 0.322 43.081 -99.200 -91.000 PHE 314 1.000 -9.276 -5.287 48.190 -99.200 -91.000 PHE 317 1.000 -3.445 -4.740 47.240 -99.200 -91.000 TYR 323 0.840 1.951 -15.811 48.370 -99.200 -91.000 TRP 337 1.040 14.427 1.139 40.100 -99.200 -91.000 TRP6 337 1.020 13.178 -0.871 40.094 -99.200 -91.000 PHE 360 1.000 20.508 -7.005 37.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1urdA1 GLN 30 HA 0.04 -0.03 0.18 -0.75 4.36 3.79 1urdA1 GLN 30 HB2 0.03 -0.03 -0.01 -0.04 2.15 2.10 1urdA1 GLN 30 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 1urdA1 GLN 30 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 1urdA1 GLN 30 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 1urdA1 GLN 30 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1urdA1 GLN 30 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1urdA1 THR 31 H 0.03 0.22 0.09 -0.55 8.28 8.07 1urdA1 THR 31 HA 0.06 0.23 0.96 -0.75 4.39 4.89 1urdA1 THR 31 HB 0.03 -0.01 0.01 -0.04 4.32 4.30 1urdA1 THR 31 HG23 0.04 -0.03 -0.40 -0.04 1.22 0.79 1urdA1 ILE 32 H 0.06 0.91 0.32 -0.55 8.25 8.99 1urdA1 ILE 32 HA -0.02 0.07 0.77 -0.75 4.18 4.24 1urdA1 ILE 32 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1urdA1 ILE 32 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1urdA1 ILE 32 HG13 0.10 0.09 -0.12 -0.04 1.21 1.25 1urdA1 ILE 32 HG23 -0.17 -0.03 -0.18 -0.04 0.93 0.51 1urdA1 ILE 32 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.80 1urdA1 THR 33 H -0.07 0.14 0.20 -0.55 8.28 8.00 1urdA1 THR 33 HA 0.01 0.27 1.05 -0.75 4.39 4.97 1urdA1 THR 33 HB -0.08 -0.11 0.18 -0.04 4.32 4.26 1urdA1 THR 33 HG23 0.16 0.01 -0.17 -0.04 1.22 1.18 1urdA1 VAL 34 H 0.04 0.79 0.42 -0.55 8.24 8.94 1urdA1 VAL 34 HA -0.05 0.26 1.03 -0.75 4.13 4.61 1urdA1 VAL 34 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1urdA1 VAL 34 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1urdA1 VAL 34 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 1urdA1 TRP 35 H 0.16 0.67 0.40 -0.55 7.97 8.65 1urdA1 TRP 35 HA -0.11 0.18 1.01 -0.75 4.62 4.95 1urdA1 TRP 35 HB2 0.12 0.01 0.21 -0.04 3.23 3.52 1urdA1 TRP 35 HB3 -0.20 -0.01 -0.02 -0.04 3.23 2.96 1urdA1 TRP 35 HD1 -0.05 0.06 -0.38 -0.04 7.22 6.81 1urdA1 TRP 35 HE1 -0.01 0.03 -0.12 -0.04 10.20 10.06 1urdA1 TRP 35 HE3 0.48 -0.05 -0.08 -0.04 7.59 7.90 1urdA1 TRP 35 HZ2 0.05 0.08 -0.06 -0.04 7.44 7.46 1urdA1 TRP 35 HZ3 -0.16 -0.00 -0.17 -0.04 7.13 6.76 1urdA1 TRP 35 HH2 -0.19 0.06 -0.04 -0.04 7.19 6.98 1urdA1 SER 36 H -0.04 0.85 0.38 -0.55 8.46 9.10 1urdA1 SER 36 HA 0.32 0.37 1.16 -0.75 4.49 5.59 1urdA1 SER 36 HB2 0.11 -0.02 -0.04 -0.04 3.95 3.96 1urdA1 SER 36 HB3 0.02 0.03 0.11 -0.04 3.93 4.04 1urdA1 TRP 37 H 0.47 0.61 0.31 -0.55 7.97 8.82 1urdA1 TRP 37 HA 0.05 0.01 0.75 -0.75 4.62 4.67 1urdA1 TRP 37 HB2 0.16 0.11 -0.04 -0.04 3.23 3.41 1urdA1 TRP 37 HB3 0.26 0.02 0.14 -0.04 3.23 3.61 1urdA1 TRP 37 HD1 -0.22 0.00 -0.06 -0.04 7.22 6.91 1urdA1 TRP 37 HE1 -0.12 0.05 -0.43 -0.04 10.20 9.66 1urdA1 TRP 37 HE3 0.16 0.08 -0.26 -0.04 7.59 7.53 1urdA1 TRP 37 HZ2 0.35 0.05 -0.06 -0.04 7.44 7.75 1urdA1 TRP 37 HZ3 0.36 0.02 -0.09 -0.04 7.13 7.37 1urdA1 TRP 37 HH2 0.71 -0.02 -0.11 -0.04 7.19 7.73 1urdA1 GLN 38 H 0.24 0.10 -0.08 -0.55 8.47 8.18 1urdA1 GLN 38 HA 0.16 0.15 0.82 -0.75 4.36 4.74 1urdA1 GLN 38 HB2 0.28 -0.02 -0.02 -0.04 2.15 2.35 1urdA1 GLN 38 HB3 0.15 0.03 -0.02 -0.04 2.02 2.13 1urdA1 GLN 38 HG2 0.09 -0.06 -0.03 -0.04 2.40 2.35 1urdA1 GLN 38 HG3 0.06 0.01 -0.07 -0.04 2.39 2.36 1urdA1 GLN 38 HE21 0.11 -0.04 -0.05 -0.04 6.97 6.95 1urdA1 GLN 38 HE22 0.12 0.29 -0.05 -0.04 7.69 8.00 1urdA1 THR 39 H 0.09 0.18 0.10 -0.55 8.28 8.10 1urdA1 THR 39 HA 0.02 0.22 0.86 -0.75 4.39 4.74 1urdA1 THR 39 HB -0.01 -0.02 -0.13 -0.04 4.32 4.12 1urdA1 THR 39 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1urdA1 GLY 40 H 0.01 0.16 0.13 -0.55 8.43 8.19 1urdA1 GLY 40 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 1urdA1 GLY 40 HA3 0.04 0.14 0.46 -0.51 4.01 4.14 1urdA1 PRO 41 HA 0.04 0.05 0.45 -0.51 4.44 4.48 1urdA1 PRO 41 HB2 0.06 0.12 0.04 -0.04 2.28 2.46 1urdA1 PRO 41 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 1urdA1 PRO 41 HG2 0.04 0.16 0.16 -0.04 2.03 2.35 1urdA1 PRO 41 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1urdA1 PRO 41 HD2 0.05 0.13 0.28 -0.04 3.68 4.10 1urdA1 PRO 41 HD3 0.04 0.08 0.24 -0.04 3.65 3.96 1urdA1 GLU 42 H 0.07 0.27 -0.19 -0.55 8.60 8.20 1urdA1 GLU 42 HA 0.13 0.10 0.37 -0.75 4.29 4.14 1urdA1 GLU 42 HB2 0.08 0.04 0.04 -0.04 2.09 2.21 1urdA1 GLU 42 HB3 0.06 0.04 -0.09 -0.04 1.99 1.95 1urdA1 GLU 42 HG2 -0.24 -0.03 -0.13 -0.04 2.34 1.90 1urdA1 GLU 42 HG3 -0.17 0.01 0.01 -0.04 2.34 2.15 1urdA1 LEU 43 H 0.04 0.29 -0.66 -0.55 8.37 7.49 1urdA1 LEU 43 HA -0.02 0.05 0.30 -0.75 4.35 3.92 1urdA1 LEU 43 HB2 0.01 0.09 -0.02 -0.04 1.64 1.68 1urdA1 LEU 43 HB3 0.01 0.16 -0.07 -0.04 1.64 1.69 1urdA1 LEU 43 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 1urdA1 LEU 43 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 1urdA1 LEU 43 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 1urdA1 GLN 44 H 0.03 0.35 -0.28 -0.55 8.47 8.03 1urdA1 GLN 44 HA 0.01 0.04 0.40 -0.75 4.36 4.06 1urdA1 GLN 44 HB2 0.04 0.12 0.13 -0.04 2.15 2.39 1urdA1 GLN 44 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 1urdA1 GLN 44 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1urdA1 GLN 44 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 1urdA1 GLN 44 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1urdA1 GLN 44 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1urdA1 ASP 45 H 0.08 0.47 -0.29 -0.55 8.40 8.11 1urdA1 ASP 45 HA 0.07 0.03 0.41 -0.75 4.63 4.39 1urdA1 ASP 45 HB2 0.31 0.12 0.10 -0.04 2.71 3.20 1urdA1 ASP 45 HB3 0.20 -0.04 -0.03 -0.04 2.70 2.78 1urdA1 VAL 46 H 0.01 0.51 -0.19 -0.55 8.24 8.02 1urdA1 VAL 46 HA -0.07 0.03 0.39 -0.75 4.13 3.73 1urdA1 VAL 46 HB -0.17 0.11 0.13 -0.04 2.12 2.16 1urdA1 VAL 46 HG13 -0.32 -0.02 -0.18 -0.04 0.97 0.41 1urdA1 VAL 46 HG23 -0.76 0.05 -0.02 -0.04 0.95 0.18 1urdA1 LYS 47 H -0.02 0.57 -0.22 -0.55 8.42 8.19 1urdA1 LYS 47 HA -0.02 -0.01 0.38 -0.75 4.32 3.91 1urdA1 LYS 47 HB2 0.00 0.14 0.16 -0.04 1.87 2.13 1urdA1 LYS 47 HB3 0.00 -0.03 0.02 -0.04 1.79 1.75 1urdA1 LYS 47 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.37 1urdA1 LYS 47 HG3 -0.03 0.11 0.04 -0.04 1.46 1.54 1urdA1 LYS 47 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1urdA1 LYS 47 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1urdA1 LYS 47 HE2 -0.02 0.09 0.05 -0.04 2.99 3.07 1urdA1 LYS 47 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 1urdA1 GLN 48 H 0.02 0.45 -0.27 -0.55 8.47 8.13 1urdA1 GLN 48 HA 0.03 0.02 0.41 -0.75 4.36 4.07 1urdA1 GLN 48 HB2 0.04 0.13 0.19 -0.04 2.15 2.46 1urdA1 GLN 48 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.96 1urdA1 GLN 48 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 1urdA1 GLN 48 HG3 0.03 0.35 0.10 -0.04 2.39 2.83 1urdA1 GLN 48 HE21 0.04 -0.02 -0.11 -0.04 6.97 6.83 1urdA1 GLN 48 HE22 0.03 0.01 -0.36 -0.04 7.69 7.33 1urdA1 ILE 49 H 0.03 0.65 -0.05 -0.55 8.25 8.32 1urdA1 ILE 49 HA 0.06 0.01 0.42 -0.75 4.18 3.92 1urdA1 ILE 49 HB 0.01 0.09 0.11 -0.04 1.89 2.06 1urdA1 ILE 49 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1urdA1 ILE 49 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 1urdA1 ILE 49 HG23 0.06 0.01 -0.26 -0.04 0.93 0.70 1urdA1 ILE 49 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 1urdA1 ALA 50 H 0.02 0.61 -0.23 -0.55 8.40 8.26 1urdA1 ALA 50 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 1urdA1 ALA 50 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1urdA1 ALA 51 H 0.07 0.56 -0.20 -0.55 8.40 8.27 1urdA1 ALA 51 HA 0.10 0.02 0.45 -0.75 4.34 4.16 1urdA1 ALA 51 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 1urdA1 GLN 52 H 0.10 0.48 -0.19 -0.55 8.47 8.31 1urdA1 GLN 52 HA 0.06 0.03 0.46 -0.75 4.36 4.15 1urdA1 GLN 52 HB2 0.11 0.13 0.17 -0.04 2.15 2.52 1urdA1 GLN 52 HB3 0.08 -0.06 0.01 -0.04 2.02 2.02 1urdA1 GLN 52 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 1urdA1 GLN 52 HG3 0.05 0.19 0.07 -0.04 2.39 2.67 1urdA1 GLN 52 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1urdA1 GLN 52 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 1urdA1 TRP 53 H 0.31 0.53 -0.18 -0.55 7.97 8.09 1urdA1 TRP 53 HA 0.15 -0.00 0.42 -0.75 4.62 4.43 1urdA1 TRP 53 HB2 0.04 0.04 0.10 -0.04 3.23 3.37 1urdA1 TRP 53 HB3 0.02 0.14 0.16 -0.04 3.23 3.51 1urdA1 TRP 53 HD1 0.05 -0.00 -0.04 -0.04 7.22 7.19 1urdA1 TRP 53 HE1 -0.39 -0.04 -0.27 -0.04 10.20 9.46 1urdA1 TRP 53 HE3 -0.00 0.14 -0.26 -0.04 7.59 7.43 1urdA1 TRP 53 HZ2 -0.42 -0.01 0.02 -0.04 7.44 6.98 1urdA1 TRP 53 HZ3 -0.02 0.08 -0.19 -0.04 7.13 6.96 1urdA1 TRP 53 HH2 -0.10 -0.05 -0.08 -0.04 7.19 6.92 1urdA1 ALA 54 H 0.34 0.61 -0.11 -0.55 8.40 8.70 1urdA1 ALA 54 HA 0.05 0.03 0.38 -0.75 4.34 4.04 1urdA1 ALA 54 HB3 0.19 0.02 0.10 -0.04 1.41 1.67 1urdA1 LYS 55 H 0.05 0.38 -0.42 -0.55 8.42 7.88 1urdA1 LYS 55 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1urdA1 LYS 55 HB2 0.02 0.09 0.15 -0.04 1.87 2.08 1urdA1 LYS 55 HB3 -0.00 0.15 0.14 -0.04 1.79 2.04 1urdA1 LYS 55 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1urdA1 LYS 55 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1urdA1 LYS 55 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1urdA1 LYS 55 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1urdA1 LYS 55 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1urdA1 LYS 55 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1urdA1 ALA 56 H -0.12 0.32 -0.26 -0.55 8.40 7.79 1urdA1 ALA 56 HA -0.17 0.10 0.67 -0.75 4.34 4.18 1urdA1 ALA 56 HB3 -0.26 -0.01 0.09 -0.04 1.41 1.19 1urdA1 HIS 57 H -0.38 0.49 0.03 -0.55 8.41 8.01 1urdA1 HIS 57 HA -0.32 0.14 0.75 -0.75 4.63 4.44 1urdA1 HIS 57 HB2 -1.47 0.10 0.07 -0.04 3.26 1.93 1urdA1 HIS 57 HB3 -0.68 -0.11 0.08 -0.04 3.20 2.45 1urdA1 HIS 57 HD2 -0.22 -0.03 0.01 -0.04 6.97 6.68 1urdA1 HIS 57 HE1 -0.18 -0.03 -0.03 -0.04 7.75 7.46 1urdA1 GLY 58 H -0.14 0.61 -0.12 -0.55 8.43 8.23 1urdA1 GLY 58 HA2 -0.04 0.03 0.31 -0.51 4.01 3.81 1urdA1 GLY 58 HA3 -0.05 0.07 0.57 -0.51 4.01 4.10 1urdA1 ASP 59 H -0.05 0.07 -0.67 -0.55 8.40 7.19 1urdA1 ASP 59 HA 0.08 0.08 0.44 -0.75 4.63 4.49 1urdA1 ASP 59 HB2 0.39 -0.08 -0.02 -0.04 2.71 2.96 1urdA1 ASP 59 HB3 0.26 0.05 -0.02 -0.04 2.70 2.95 1urdA1 LYS 60 H 0.09 0.35 0.31 -0.55 8.42 8.62 1urdA1 LYS 60 HA 0.10 0.10 0.57 -0.75 4.32 4.33 1urdA1 LYS 60 HB2 0.06 -0.01 0.05 -0.04 1.87 1.93 1urdA1 LYS 60 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 1urdA1 LYS 60 HG2 0.04 0.00 0.01 -0.04 1.46 1.48 1urdA1 LYS 60 HG3 0.05 0.12 0.07 -0.04 1.46 1.65 1urdA1 LYS 60 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1urdA1 LYS 60 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1urdA1 LYS 60 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 1urdA1 LYS 60 HE3 0.04 -0.04 -0.29 -0.04 2.99 2.65 1urdA1 VAL 61 H 0.10 0.23 0.17 -0.55 8.24 8.19 1urdA1 VAL 61 HA 0.06 0.29 1.02 -0.75 4.13 4.74 1urdA1 VAL 61 HB 0.11 -0.01 -0.01 -0.04 2.12 2.17 1urdA1 VAL 61 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 1urdA1 VAL 61 HG23 0.22 0.03 -0.26 -0.04 0.95 0.90 1urdA1 ILE 62 H 0.02 0.60 0.28 -0.55 8.25 8.60 1urdA1 ILE 62 HA 0.03 0.17 0.94 -0.75 4.18 4.56 1urdA1 ILE 62 HB 0.03 0.03 -0.09 -0.04 1.89 1.82 1urdA1 ILE 62 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 1urdA1 ILE 62 HG13 0.04 -0.02 -0.40 -0.04 1.21 0.79 1urdA1 ILE 62 HG23 0.05 0.00 -0.01 -0.04 0.93 0.93 1urdA1 ILE 62 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1urdA1 VAL 63 H 0.01 0.22 0.12 -0.55 8.24 8.04 1urdA1 VAL 63 HA 0.03 0.22 0.99 -0.75 4.13 4.61 1urdA1 VAL 63 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 1urdA1 VAL 63 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.68 1urdA1 VAL 63 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1urdA1 VAL 64 H 0.08 0.82 0.40 -0.55 8.24 8.99 1urdA1 VAL 64 HA -0.08 0.13 0.84 -0.75 4.13 4.27 1urdA1 VAL 64 HB -0.10 -0.03 0.15 -0.04 2.12 2.10 1urdA1 VAL 64 HG13 -0.36 0.01 -0.15 -0.04 0.97 0.42 1urdA1 VAL 64 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 1urdA1 ASP 65 H -0.17 0.20 0.17 -0.55 8.40 8.05 1urdA1 ASP 65 HA -0.20 0.19 0.78 -0.75 4.63 4.65 1urdA1 ASP 65 HB2 -0.11 0.05 0.10 -0.04 2.71 2.71 1urdA1 ASP 65 HB3 -0.16 0.02 0.21 -0.04 2.70 2.73 1urdA1 GLN 66 H -0.56 0.87 0.36 -0.55 8.47 8.60 1urdA1 GLN 66 HA -0.64 0.18 0.85 -0.75 4.36 3.99 1urdA1 GLN 66 HB2 -2.20 0.07 -0.12 -0.04 2.15 -0.14 1urdA1 GLN 66 HB3 -1.37 -0.02 0.07 -0.04 2.02 0.65 1urdA1 GLN 66 HG2 -0.96 -0.01 -0.30 -0.04 2.40 1.09 1urdA1 GLN 66 HG3 -1.31 -0.01 -0.11 -0.04 2.39 0.92 1urdA1 GLN 66 HE21 -1.29 0.04 -0.08 -0.04 6.97 5.60 1urdA1 GLN 66 HE22 -3.54 -0.00 -0.10 -0.04 7.69 4.01 1urdA1 SER 67 H -0.34 0.11 -0.09 -0.55 8.46 7.60 1urdA1 SER 67 HA -0.12 0.11 0.34 -0.75 4.49 4.06 1urdA1 SER 67 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 1urdA1 SER 67 HB3 -0.05 -0.00 -0.23 -0.04 3.93 3.60 1urdA1 SER 68 H -0.23 0.07 -0.40 -0.55 8.46 7.35 1urdA1 SER 68 HA -0.14 0.23 0.83 -0.75 4.49 4.66 1urdA1 SER 68 HB2 -0.15 -0.01 -0.03 -0.04 3.95 3.73 1urdA1 SER 68 HB3 -0.12 0.03 0.10 -0.04 3.93 3.90 1urdA1 ASN 69 H -0.29 0.44 -0.32 -0.55 8.53 7.81 1urdA1 ASN 69 HA -0.31 0.09 0.41 -0.75 4.76 4.20 1urdA1 ASN 69 HB2 -0.49 -0.00 0.15 -0.04 2.88 2.49 1urdA1 ASN 69 HB3 -0.23 0.03 0.09 -0.04 2.79 2.64 1urdA1 ASN 69 HD21 -1.76 0.02 -0.01 -0.04 7.03 5.24 1urdA1 ASN 69 HD22 -0.82 0.01 0.01 -0.04 7.74 6.90 1urdA1 PRO 70 HA -0.10 0.11 0.44 -0.51 4.44 4.37 1urdA1 PRO 70 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 1urdA1 PRO 70 HB3 -0.10 0.05 0.14 -0.04 2.02 2.07 1urdA1 PRO 70 HG2 -0.19 -0.02 0.07 -0.04 2.03 1.85 1urdA1 PRO 70 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 1urdA1 PRO 70 HD2 -0.32 0.04 0.24 -0.04 3.68 3.60 1urdA1 PRO 70 HD3 -0.19 0.21 0.24 -0.04 3.65 3.87 1urdA1 LYS 71 H -0.20 0.09 -0.28 -0.55 8.42 7.48 1urdA1 LYS 71 HA 0.03 0.17 0.56 -0.75 4.32 4.33 1urdA1 LYS 71 HB2 0.06 -0.00 -0.01 -0.04 1.87 1.88 1urdA1 LYS 71 HB3 0.27 -0.03 0.03 -0.04 1.79 2.02 1urdA1 LYS 71 HG2 0.07 0.05 -0.06 -0.04 1.46 1.48 1urdA1 LYS 71 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 1urdA1 LYS 71 HD2 0.45 0.01 -0.03 -0.04 1.69 2.08 1urdA1 LYS 71 HD3 0.30 -0.01 -0.03 -0.04 1.68 1.90 1urdA1 LYS 71 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 1urdA1 LYS 71 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.98 1urdA1 GLY 72 H -0.04 0.43 -0.54 -0.55 8.43 7.74 1urdA1 GLY 72 HA2 -0.11 0.19 0.25 -0.51 4.01 3.83 1urdA1 GLY 72 HA3 -0.07 -0.01 0.33 -0.51 4.01 3.75 1urdA1 PHE 73 H -0.30 0.16 0.17 -0.55 8.34 7.81 1urdA1 PHE 73 HA -0.73 0.11 0.42 -0.75 4.62 3.67 1urdA1 PHE 73 HB2 -0.19 -0.01 0.13 -0.04 3.15 3.04 1urdA1 PHE 73 HB3 -0.36 0.01 0.05 -0.04 3.06 2.72 1urdA1 PHE 73 HD2 -0.69 -0.00 0.07 -0.04 7.28 6.62 1urdA1 PHE 73 HE2 -0.20 0.05 0.07 -0.04 7.38 7.25 1urdA1 PHE 73 HZ -0.25 0.01 0.05 -0.04 7.32 7.08 1urdA1 GLN 74 H 0.19 0.17 -0.10 -0.55 8.47 8.19 1urdA1 GLN 74 HA 0.45 0.05 0.43 -0.75 4.36 4.54 1urdA1 GLN 74 HB2 0.18 0.14 0.06 -0.04 2.15 2.49 1urdA1 GLN 74 HB3 0.21 0.00 0.12 -0.04 2.02 2.31 1urdA1 GLN 74 HG2 0.12 -0.08 0.03 -0.04 2.40 2.43 1urdA1 GLN 74 HG3 0.12 0.06 0.03 -0.04 2.39 2.56 1urdA1 GLN 74 HE21 0.09 -0.00 0.02 -0.04 6.97 7.04 1urdA1 GLN 74 HE22 0.18 0.03 0.04 -0.04 7.69 7.90 1urdA1 PHE 75 H 0.48 0.48 -0.91 -0.55 8.34 7.84 1urdA1 PHE 75 HA 0.20 0.03 0.31 -0.75 4.62 4.40 1urdA1 PHE 75 HB2 0.22 -0.04 -0.18 -0.04 3.15 3.12 1urdA1 PHE 75 HB3 0.60 0.10 -0.07 -0.04 3.06 3.65 1urdA1 PHE 75 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 1urdA1 PHE 75 HE2 -0.34 0.03 -0.06 -0.04 7.38 6.97 1urdA1 PHE 75 HZ 0.02 0.06 -0.04 -0.04 7.32 7.31 1urdA1 TYR 76 H 0.40 0.41 -0.32 -0.55 8.29 8.24 1urdA1 TYR 76 HA 0.23 0.06 0.35 -0.75 4.56 4.44 1urdA1 TYR 76 HB2 0.03 0.02 0.04 -0.04 3.06 3.11 1urdA1 TYR 76 HB3 -0.69 0.01 0.02 -0.04 2.98 2.28 1urdA1 TYR 76 HD2 -1.09 -0.02 -0.13 -0.04 7.15 5.87 1urdA1 TYR 76 HE2 -0.27 0.04 -0.13 -0.04 6.85 6.44 1urdA1 ALA 77 H 0.08 0.22 -0.27 -0.55 8.40 7.89 1urdA1 ALA 77 HA -0.28 0.05 0.37 -0.75 4.34 3.73 1urdA1 ALA 77 HB3 0.26 0.03 0.02 -0.04 1.41 1.68 1urdA1 THR 78 H 0.01 0.34 -0.17 -0.55 8.28 7.91 1urdA1 THR 78 HA -0.01 0.04 0.32 -0.75 4.39 3.99 1urdA1 THR 78 HB -0.04 0.08 0.12 -0.04 4.32 4.44 1urdA1 THR 78 HG23 0.11 -0.00 -0.12 -0.04 1.22 1.16 1urdA1 ALA 79 H -0.40 0.55 -0.24 -0.55 8.40 7.76 1urdA1 ALA 79 HA -0.16 0.08 0.39 -0.75 4.34 3.89 1urdA1 ALA 79 HB3 -0.29 0.05 -0.08 -0.04 1.41 1.05 1urdA1 ALA 80 H -0.54 0.75 -0.01 -0.55 8.40 8.06 1urdA1 ALA 80 HA -0.32 -0.13 0.39 -0.75 4.34 3.53 1urdA1 ALA 80 HB3 -0.70 0.00 0.09 -0.04 1.41 0.77 1urdA1 ARG 81 H -0.18 0.56 -0.38 -0.55 8.46 7.91 1urdA1 ARG 81 HA -0.08 0.05 0.43 -0.75 4.34 3.99 1urdA1 ARG 81 HB2 -0.06 0.14 0.07 -0.04 1.90 2.01 1urdA1 ARG 81 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 1urdA1 ARG 81 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.59 1urdA1 ARG 81 HG3 -0.07 0.01 0.04 -0.04 1.67 1.61 1urdA1 ARG 81 HD2 -0.01 0.02 -0.25 -0.04 3.22 2.94 1urdA1 ARG 81 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1urdA1 THR 82 H -0.10 0.35 -0.41 -0.55 8.28 7.57 1urdA1 THR 82 HA -0.04 0.19 0.86 -0.75 4.39 4.65 1urdA1 THR 82 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1urdA1 THR 82 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.12 1urdA1 GLY 83 H -0.10 0.41 -0.36 -0.55 8.43 7.84 1urdA1 GLY 83 HA2 -0.09 0.02 0.32 -0.51 4.01 3.75 1urdA1 GLY 83 HA3 -0.05 0.05 0.41 -0.51 4.01 3.91 1urdA1 LYS 84 H -0.12 0.48 -0.19 -0.55 8.42 8.03 1urdA1 LYS 84 HA -0.06 0.23 0.87 -0.75 4.32 4.61 1urdA1 LYS 84 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 1urdA1 LYS 84 HB3 0.03 -0.08 0.13 -0.04 1.79 1.84 1urdA1 LYS 84 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.32 1urdA1 LYS 84 HG3 -0.02 0.22 -0.37 -0.04 1.46 1.24 1urdA1 LYS 84 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1urdA1 LYS 84 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 1urdA1 LYS 84 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 1urdA1 LYS 84 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.88 1urdA1 GLY 85 H -0.23 0.07 -0.28 -0.55 8.43 7.45 1urdA1 GLY 85 HA2 -0.71 0.09 0.53 -0.51 4.01 3.41 1urdA1 GLY 85 HA3 -0.50 0.00 0.22 -0.51 4.01 3.22 1urdA1 PRO 86 HA -0.48 0.10 0.46 -0.51 4.44 4.01 1urdA1 PRO 86 HB2 -0.54 0.12 0.03 -0.04 2.28 1.85 1urdA1 PRO 86 HB3 -2.04 -0.00 -0.05 -0.04 2.02 -0.11 1urdA1 PRO 86 HG2 -0.37 0.01 -0.24 -0.04 2.03 1.39 1urdA1 PRO 86 HG3 -0.68 -0.02 -0.02 -0.04 2.03 1.27 1urdA1 PRO 86 HD2 -0.56 0.07 0.14 -0.04 3.68 3.28 1urdA1 PRO 86 HD3 -2.81 0.14 0.11 -0.04 3.65 1.05 1urdA1 ASP 87 H -0.23 0.36 0.34 -0.55 8.40 8.33 1urdA1 ASP 87 HA -0.15 0.08 0.67 -0.75 4.63 4.48 1urdA1 ASP 87 HB2 -0.15 0.08 0.24 -0.04 2.71 2.84 1urdA1 ASP 87 HB3 -0.16 -0.04 0.07 -0.04 2.70 2.53 1urdA1 VAL 88 H -0.22 0.49 0.32 -0.55 8.24 8.28 1urdA1 VAL 88 HA -0.33 0.25 1.07 -0.75 4.13 4.38 1urdA1 VAL 88 HB -0.20 -0.06 0.00 -0.04 2.12 1.82 1urdA1 VAL 88 HG13 -0.20 0.02 -0.19 -0.04 0.97 0.56 1urdA1 VAL 88 HG23 -0.33 -0.01 -0.20 -0.04 0.95 0.38 1urdA1 VAL 89 H -0.56 0.70 0.34 -0.55 8.24 8.17 1urdA1 VAL 89 HA -0.05 0.22 1.09 -0.75 4.13 4.64 1urdA1 VAL 89 HB -2.10 -0.04 0.06 -0.04 2.12 -0.01 1urdA1 VAL 89 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 1urdA1 VAL 89 HG23 -0.60 0.00 -0.17 -0.04 0.95 0.14 1urdA1 PHE 90 H 0.22 0.80 0.39 -0.55 8.34 9.20 1urdA1 PHE 90 HA -0.04 0.17 1.08 -0.75 4.62 5.07 1urdA1 PHE 90 HB2 -0.04 0.04 -0.10 -0.04 3.15 3.00 1urdA1 PHE 90 HB3 0.02 -0.04 0.04 -0.04 3.06 3.03 1urdA1 PHE 90 HD2 0.01 -0.06 -0.14 -0.04 7.28 7.04 1urdA1 PHE 90 HE2 -0.04 0.09 -0.11 -0.04 7.38 7.28 1urdA1 PHE 90 HZ -0.60 0.02 -0.08 -0.04 7.32 6.62 1urdA1 GLY 91 H -0.75 0.37 0.14 -0.55 8.43 7.64 1urdA1 GLY 91 HA2 -0.40 0.01 0.23 -0.51 4.01 3.34 1urdA1 GLY 91 HA3 -0.08 -0.06 0.49 -0.51 4.01 3.86 1urdA1 MET 92 H -0.10 0.55 0.05 -0.55 8.47 8.43 1urdA1 MET 92 HA -0.18 0.19 0.73 -0.75 4.52 4.50 1urdA1 MET 92 HB2 -0.05 -0.01 -0.13 -0.04 2.15 1.92 1urdA1 MET 92 HB3 0.11 0.00 -0.06 -0.04 2.03 2.05 1urdA1 MET 92 HG2 0.37 -0.02 -0.18 -0.04 2.63 2.76 1urdA1 MET 92 HG3 -0.07 0.15 -0.37 -0.04 2.56 2.23 1urdA1 MET 92 HE3 -0.65 0.07 0.07 -0.04 2.10 1.54 1urdA1 PRO 93 HA -0.17 0.15 0.47 -0.51 4.44 4.37 1urdA1 PRO 93 HB2 -0.70 -0.07 0.09 -0.04 2.28 1.57 1urdA1 PRO 93 HB3 -0.43 0.02 0.06 -0.04 2.02 1.63 1urdA1 PRO 93 HG2 -1.34 0.03 0.08 -0.04 2.03 0.76 1urdA1 PRO 93 HG3 -0.45 0.06 0.01 -0.04 2.03 1.61 1urdA1 PRO 93 HD2 -1.20 0.04 0.24 -0.04 3.68 2.72 1urdA1 PRO 93 HD3 -0.37 0.41 0.28 -0.04 3.65 3.93 1urdA1 HIS 94 H 0.06 0.50 0.35 -0.55 8.41 8.77 1urdA1 HIS 94 HA -0.09 0.04 0.23 -0.75 4.63 4.05 1urdA1 HIS 94 HB2 -0.05 0.24 0.03 -0.04 3.26 3.45 1urdA1 HIS 94 HB3 -0.04 0.08 0.13 -0.04 3.20 3.33 1urdA1 HIS 94 HD2 -0.04 0.12 -0.20 -0.04 6.97 6.81 1urdA1 HIS 94 HE1 0.04 0.19 0.29 -0.04 7.75 8.22 1urdA1 ASP 95 H -0.68 0.02 -0.26 -0.55 8.40 6.94 1urdA1 ASP 95 HA -0.25 0.15 0.36 -0.75 4.63 4.13 1urdA1 ASP 95 HB2 -0.06 0.12 0.07 -0.04 2.71 2.80 1urdA1 ASP 95 HB3 -0.34 -0.01 0.03 -0.04 2.70 2.33 1urdA1 ASN 96 H -0.32 0.35 -0.28 -0.55 8.53 7.74 1urdA1 ASN 96 HA -0.32 0.05 0.39 -0.75 4.76 4.12 1urdA1 ASN 96 HB2 -0.33 0.19 -0.02 -0.04 2.88 2.68 1urdA1 ASN 96 HB3 -0.56 -0.05 -0.06 -0.04 2.79 2.08 1urdA1 ASN 96 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 1urdA1 ASN 96 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.57 1urdA1 ASN 97 H -0.29 0.45 -0.37 -0.55 8.53 7.78 1urdA1 ASN 97 HA -0.58 -0.04 0.28 -0.75 4.76 3.67 1urdA1 ASN 97 HB2 -0.13 0.25 0.00 -0.04 2.88 2.96 1urdA1 ASN 97 HB3 -0.21 -0.02 -0.04 -0.04 2.79 2.48 1urdA1 ASN 97 HD21 0.09 -0.05 -0.20 -0.04 7.03 6.83 1urdA1 ASN 97 HD22 -0.01 0.08 -0.11 -0.04 7.74 7.66 1urdA1 GLY 98 H -0.25 0.39 -0.31 -0.55 8.43 7.71 1urdA1 GLY 98 HA2 -0.17 -0.01 0.43 -0.51 4.01 3.75 1urdA1 GLY 98 HA3 -0.15 0.49 0.41 -0.51 4.01 4.24 1urdA1 VAL 99 H -0.33 0.29 -0.20 -0.55 8.24 7.46 1urdA1 VAL 99 HA -0.09 0.05 0.45 -0.75 4.13 3.78 1urdA1 VAL 99 HB -0.37 0.10 0.14 -0.04 2.12 1.95 1urdA1 VAL 99 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 1urdA1 VAL 99 HG23 -0.10 -0.00 0.06 -0.04 0.95 0.87 1urdA1 PHE 100 H -0.49 0.27 -0.13 -0.55 8.34 7.44 1urdA1 PHE 100 HA -0.02 0.04 0.27 -0.75 4.62 4.17 1urdA1 PHE 100 HB2 -0.28 0.10 -0.01 -0.04 3.15 2.92 1urdA1 PHE 100 HB3 -0.01 -0.00 -0.14 -0.04 3.06 2.86 1urdA1 PHE 100 HD2 -0.19 0.01 -0.15 -0.04 7.28 6.91 1urdA1 PHE 100 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.23 1urdA1 PHE 100 HZ 0.01 0.08 -0.12 -0.04 7.32 7.25 1urdA1 ALA 101 H -0.20 0.67 -0.20 -0.55 8.40 8.13 1urdA1 ALA 101 HA -0.41 -0.03 0.45 -0.75 4.34 3.60 1urdA1 ALA 101 HB3 -0.77 0.02 0.05 -0.04 1.41 0.67 1urdA1 GLU 102 H -0.14 0.49 -0.15 -0.55 8.60 8.25 1urdA1 GLU 102 HA -0.08 0.02 0.43 -0.75 4.29 3.91 1urdA1 GLU 102 HB2 -0.05 -0.08 0.13 -0.04 2.09 2.05 1urdA1 GLU 102 HB3 -0.09 0.13 0.23 -0.04 1.99 2.22 1urdA1 GLU 102 HG2 -0.05 0.35 0.26 -0.04 2.34 2.87 1urdA1 GLU 102 HG3 -0.03 0.01 -0.30 -0.04 2.34 1.99 1urdA1 GLU 103 H -0.03 0.35 -0.35 -0.55 8.60 8.03 1urdA1 GLU 103 HA -0.01 0.11 0.64 -0.75 4.29 4.28 1urdA1 GLU 103 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 1urdA1 GLU 103 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1urdA1 GLU 103 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1urdA1 GLU 103 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 1urdA1 GLY 104 H -0.05 0.39 -0.51 -0.55 8.43 7.71 1urdA1 GLY 104 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1urdA1 GLY 104 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 1urdA1 LEU 105 H 0.01 0.56 -0.02 -0.55 8.37 8.38 1urdA1 LEU 105 HA 0.03 0.17 0.64 -0.75 4.35 4.43 1urdA1 LEU 105 HB2 0.15 -0.06 -0.04 -0.04 1.64 1.65 1urdA1 LEU 105 HB3 0.01 -0.09 0.07 -0.04 1.64 1.58 1urdA1 LEU 105 HG 0.02 0.05 -0.20 -0.04 1.64 1.47 1urdA1 LEU 105 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.72 1urdA1 LEU 105 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.58 1urdA1 MET 106 H 0.01 0.18 -0.21 -0.55 8.47 7.91 1urdA1 MET 106 HA 0.12 0.20 1.02 -0.75 4.52 5.10 1urdA1 MET 106 HB2 -0.09 -0.03 -0.05 -0.04 2.15 1.94 1urdA1 MET 106 HB3 0.06 0.20 -0.04 -0.04 2.03 2.20 1urdA1 MET 106 HG2 -0.65 0.02 -0.23 -0.04 2.63 1.73 1urdA1 MET 106 HG3 -0.11 -0.14 -0.48 -0.04 2.56 1.78 1urdA1 MET 106 HE3 -0.73 -0.00 -0.17 -0.04 2.10 1.16 1urdA1 ALA 107 H 0.21 0.59 0.18 -0.55 8.40 8.84 1urdA1 ALA 107 HA 0.21 0.12 0.60 -0.75 4.34 4.52 1urdA1 ALA 107 HB3 0.31 -0.02 -0.04 -0.04 1.41 1.63 1urdA1 PRO 108 HA -0.21 0.09 0.47 -0.51 4.44 4.28 1urdA1 PRO 108 HB2 -0.09 -0.04 -0.03 -0.04 2.28 2.07 1urdA1 PRO 108 HB3 -0.30 0.02 0.07 -0.04 2.02 1.77 1urdA1 PRO 108 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1urdA1 PRO 108 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1urdA1 PRO 108 HD2 0.11 0.03 0.20 -0.04 3.68 3.97 1urdA1 PRO 108 HD3 0.19 0.25 0.30 -0.04 3.65 4.35 1urdA1 VAL 109 H -0.16 0.52 0.23 -0.55 8.24 8.29 1urdA1 VAL 109 HA -0.87 0.06 0.38 -0.75 4.13 2.94 1urdA1 VAL 109 HB -0.21 -0.06 0.02 -0.04 2.12 1.83 1urdA1 VAL 109 HG13 -0.42 0.02 -0.17 -0.04 0.97 0.36 1urdA1 VAL 109 HG23 0.05 0.02 -0.34 -0.04 0.95 0.64 1urdA1 PRO 110 HA -0.23 0.04 0.43 -0.51 4.44 4.17 1urdA1 PRO 110 HB2 -0.37 -0.01 0.01 -0.04 2.28 1.87 1urdA1 PRO 110 HB3 -0.22 0.00 0.09 -0.04 2.02 1.85 1urdA1 PRO 110 HG2 -0.79 -0.02 0.04 -0.04 2.03 1.22 1urdA1 PRO 110 HG3 -0.37 0.10 0.04 -0.04 2.03 1.76 1urdA1 PRO 110 HD2 -1.66 0.00 0.15 -0.04 3.68 2.13 1urdA1 PRO 110 HD3 -1.64 0.27 0.22 -0.04 3.65 2.46 1urdA1 SER 111 H -0.13 0.09 0.16 -0.55 8.46 8.04 1urdA1 SER 111 HA -0.11 0.04 0.41 -0.75 4.49 4.09 1urdA1 SER 111 HB2 -0.07 -0.00 0.10 -0.04 3.95 3.94 1urdA1 SER 111 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 1urdA1 GLY 112 H -0.07 0.13 0.16 -0.55 8.43 8.11 1urdA1 GLY 112 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.79 1urdA1 GLY 112 HA3 -0.04 0.13 0.44 -0.51 4.01 4.02 1urdA1 VAL 113 H -0.13 0.48 -0.54 -0.55 8.24 7.50 1urdA1 VAL 113 HA -0.04 0.04 0.35 -0.75 4.13 3.73 1urdA1 VAL 113 HB -0.27 0.08 -0.02 -0.04 2.12 1.87 1urdA1 VAL 113 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.70 1urdA1 VAL 113 HG23 -0.29 0.01 -0.07 -0.04 0.95 0.56 1urdA1 LEU 114 H -0.06 0.10 -0.21 -0.55 8.37 7.65 1urdA1 LEU 114 HA 0.10 0.20 0.90 -0.75 4.35 4.79 1urdA1 LEU 114 HB2 -0.05 -0.02 0.03 -0.04 1.64 1.56 1urdA1 LEU 114 HB3 0.01 -0.04 -0.17 -0.04 1.64 1.41 1urdA1 LEU 114 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 1urdA1 LEU 114 HD13 -0.08 0.05 -0.02 -0.04 0.93 0.83 1urdA1 LEU 114 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1urdA1 ASN 115 H 0.17 0.26 0.03 -0.55 8.53 8.44 1urdA1 ASN 115 HA 0.05 0.15 0.77 -0.75 4.76 4.97 1urdA1 ASN 115 HB2 0.04 0.13 0.02 -0.04 2.88 3.02 1urdA1 ASN 115 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1urdA1 ASN 115 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1urdA1 ASN 115 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1urdA1 THR 116 H 0.06 0.27 0.01 -0.55 8.28 8.07 1urdA1 THR 116 HA 0.19 0.07 0.26 -0.75 4.39 4.17 1urdA1 THR 116 HB 0.05 0.04 0.02 -0.04 4.32 4.39 1urdA1 THR 116 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1urdA1 GLY 117 H 0.05 0.04 -0.37 -0.55 8.43 7.61 1urdA1 GLY 117 HA2 0.04 0.14 0.40 -0.51 4.01 4.08 1urdA1 GLY 117 HA3 0.02 0.01 0.27 -0.51 4.01 3.79 1urdA1 LEU 118 H 0.03 0.52 -0.41 -0.55 8.37 7.95 1urdA1 LEU 118 HA -0.13 0.12 0.73 -0.75 4.35 4.32 1urdA1 LEU 118 HB2 -0.47 0.14 0.09 -0.04 1.64 1.35 1urdA1 LEU 118 HB3 -0.36 -0.14 0.19 -0.04 1.64 1.28 1urdA1 LEU 118 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 1urdA1 LEU 118 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.86 1urdA1 LEU 118 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.71 1urdA1 TYR 119 H 0.12 0.46 -0.22 -0.55 8.29 8.10 1urdA1 TYR 119 HA 0.04 0.14 0.94 -0.75 4.56 4.93 1urdA1 TYR 119 HB2 0.02 0.04 -0.07 -0.04 3.06 3.01 1urdA1 TYR 119 HB3 0.04 -0.04 0.07 -0.04 2.98 3.01 1urdA1 TYR 119 HD2 0.03 0.07 -0.19 -0.04 7.15 7.03 1urdA1 TYR 119 HE2 0.04 -0.02 -0.15 -0.04 6.85 6.68 1urdA1 ALA 120 H 0.19 0.16 0.15 -0.55 8.40 8.35 1urdA1 ALA 120 HA 0.08 0.18 0.51 -0.75 4.34 4.36 1urdA1 ALA 120 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 1urdA1 PRO 121 HA 0.04 0.09 0.40 -0.51 4.44 4.46 1urdA1 PRO 121 HB2 0.02 0.01 0.10 -0.04 2.28 2.36 1urdA1 PRO 121 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1urdA1 PRO 121 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1urdA1 PRO 121 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1urdA1 PRO 121 HD2 0.03 0.10 0.21 -0.04 3.68 3.99 1urdA1 PRO 121 HD3 0.05 0.21 0.26 -0.04 3.65 4.12 1urdA1 ASN 122 H 0.03 0.18 -0.16 -0.55 8.53 8.03 1urdA1 ASN 122 HA -0.00 0.08 0.37 -0.75 4.76 4.45 1urdA1 ASN 122 HB2 0.03 -0.01 0.00 -0.04 2.88 2.87 1urdA1 ASN 122 HB3 0.01 0.03 -0.06 -0.04 2.79 2.74 1urdA1 ASN 122 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1urdA1 ASN 122 HD22 0.02 0.08 -0.02 -0.04 7.74 7.78 1urdA1 THR 123 H 0.05 0.22 -0.44 -0.55 8.28 7.56 1urdA1 THR 123 HA -0.03 0.05 0.37 -0.75 4.39 4.02 1urdA1 THR 123 HB 0.11 0.14 0.07 -0.04 4.32 4.60 1urdA1 THR 123 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1urdA1 ILE 124 H -0.01 0.38 -0.14 -0.55 8.25 7.93 1urdA1 ILE 124 HA -0.16 0.07 0.45 -0.75 4.18 3.79 1urdA1 ILE 124 HB -0.01 0.12 0.08 -0.04 1.89 2.04 1urdA1 ILE 124 HG12 -0.06 -0.00 -0.06 -0.04 1.49 1.33 1urdA1 ILE 124 HG13 0.05 -0.03 0.02 -0.04 1.21 1.22 1urdA1 ILE 124 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1urdA1 ILE 124 HD13 -0.29 -0.00 -0.09 -0.04 0.88 0.46 1urdA1 ASP 125 H -0.03 0.48 -0.13 -0.55 8.40 8.16 1urdA1 ASP 125 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1urdA1 ASP 125 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1urdA1 ASP 125 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 1urdA1 ALA 126 H -0.10 0.36 -0.48 -0.55 8.40 7.62 1urdA1 ALA 126 HA -0.12 0.04 0.33 -0.75 4.34 3.83 1urdA1 ALA 126 HB3 -0.57 0.03 0.07 -0.04 1.41 0.90 1urdA1 ILE 127 H -0.08 0.35 -0.47 -0.55 8.25 7.51 1urdA1 ILE 127 HA 0.01 0.15 0.77 -0.75 4.18 4.35 1urdA1 ILE 127 HB 0.01 -0.14 0.14 -0.04 1.89 1.86 1urdA1 ILE 127 HG12 -0.13 -0.06 0.03 -0.04 1.49 1.29 1urdA1 ILE 127 HG13 -0.10 0.21 0.14 -0.04 1.21 1.42 1urdA1 ILE 127 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.61 1urdA1 ILE 127 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 1urdA1 LYS 128 H -0.01 0.45 -0.33 -0.55 8.42 7.97 1urdA1 LYS 128 HA 0.04 0.24 0.76 -0.75 4.32 4.61 1urdA1 LYS 128 HB2 -0.01 0.12 0.06 -0.04 1.87 2.01 1urdA1 LYS 128 HB3 0.00 -0.18 -0.27 -0.04 1.79 1.30 1urdA1 LYS 128 HG2 -0.03 -0.06 -0.39 -0.04 1.46 0.94 1urdA1 LYS 128 HG3 -0.03 0.18 -0.16 -0.04 1.46 1.41 1urdA1 LYS 128 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 1urdA1 LYS 128 HD3 -0.02 -0.00 -0.19 -0.04 1.68 1.42 1urdA1 LYS 128 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1urdA1 LYS 128 HE3 -0.03 -0.02 -0.18 -0.04 2.99 2.72 1urdA1 VAL 129 H 0.20 0.78 0.23 -0.55 8.24 8.90 1urdA1 VAL 129 HA 0.02 0.12 0.83 -0.75 4.13 4.35 1urdA1 VAL 129 HB 0.11 0.04 0.08 -0.04 2.12 2.31 1urdA1 VAL 129 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 1urdA1 VAL 129 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.60 1urdA1 ASN 130 H 0.01 0.17 0.09 -0.55 8.53 8.25 1urdA1 ASN 130 HA 0.00 0.03 0.33 -0.75 4.76 4.37 1urdA1 ASN 130 HB2 0.07 0.18 -0.16 -0.04 2.88 2.93 1urdA1 ASN 130 HB3 0.03 0.02 0.24 -0.04 2.79 3.04 1urdA1 ASN 130 HD21 -0.03 -0.00 -0.00 -0.04 7.03 6.95 1urdA1 ASN 130 HD22 0.00 0.07 -0.14 -0.04 7.74 7.62 1urdA1 GLY 131 H 0.01 0.06 -0.39 -0.55 8.43 7.57 1urdA1 GLY 131 HA2 -0.01 -0.00 0.20 -0.51 4.01 3.69 1urdA1 GLY 131 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 1urdA1 THR 132 H 0.05 0.48 -0.46 -0.55 8.28 7.80 1urdA1 THR 132 HA -0.11 0.15 0.94 -0.75 4.39 4.61 1urdA1 THR 132 HB -0.03 0.11 0.07 -0.04 4.32 4.43 1urdA1 THR 132 HG23 -0.60 0.00 -0.15 -0.04 1.22 0.43 1urdA1 MET 133 H -0.17 0.16 0.15 -0.55 8.47 8.05 1urdA1 MET 133 HA -0.05 0.16 0.57 -0.75 4.52 4.45 1urdA1 MET 133 HB2 -0.14 0.01 0.17 -0.04 2.15 2.14 1urdA1 MET 133 HB3 -0.08 0.06 0.03 -0.04 2.03 1.99 1urdA1 MET 133 HG2 -0.06 0.06 -0.09 -0.04 2.63 2.49 1urdA1 MET 133 HG3 -0.08 -0.00 0.02 -0.04 2.56 2.45 1urdA1 MET 133 HE3 -0.09 0.01 0.01 -0.04 2.10 1.98 1urdA1 TYR 134 H 0.11 0.60 0.39 -0.55 8.29 8.84 1urdA1 TYR 134 HA 0.06 0.14 1.03 -0.75 4.56 5.04 1urdA1 TYR 134 HB2 -0.04 0.07 0.03 -0.04 3.06 3.08 1urdA1 TYR 134 HB3 -0.07 -0.07 -0.00 -0.04 2.98 2.80 1urdA1 TYR 134 HD2 0.00 0.02 -0.17 -0.04 7.15 6.96 1urdA1 TYR 134 HE2 0.00 0.14 -0.02 -0.04 6.85 6.93 1urdA1 SER 135 H 0.11 0.24 0.21 -0.55 8.46 8.46 1urdA1 SER 135 HA 0.34 0.16 0.64 -0.75 4.49 4.87 1urdA1 SER 135 HB2 0.24 -0.01 -0.00 -0.04 3.95 4.14 1urdA1 SER 135 HB3 0.13 0.04 -0.22 -0.04 3.93 3.84 1urdA1 VAL 136 H 0.22 0.68 0.34 -0.55 8.24 8.93 1urdA1 VAL 136 HA 0.04 0.19 0.88 -0.75 4.13 4.49 1urdA1 VAL 136 HB 0.21 -0.04 0.11 -0.04 2.12 2.36 1urdA1 VAL 136 HG13 0.16 0.03 -0.16 -0.04 0.97 0.97 1urdA1 VAL 136 HG23 0.31 -0.01 -0.14 -0.04 0.95 1.07 1urdA1 PRO 137 HA 0.01 0.09 0.48 -0.51 4.44 4.51 1urdA1 PRO 137 HB2 -0.05 -0.03 -0.08 -0.04 2.28 2.08 1urdA1 PRO 137 HB3 -0.06 0.03 -0.03 -0.04 2.02 1.92 1urdA1 PRO 137 HG2 -0.77 -0.01 -0.09 -0.04 2.03 1.12 1urdA1 PRO 137 HG3 -0.22 0.11 -0.07 -0.04 2.03 1.82 1urdA1 PRO 137 HD2 -0.29 0.08 0.15 -0.04 3.68 3.57 1urdA1 PRO 137 HD3 -0.17 0.23 0.24 -0.04 3.65 3.91 1urdA1 VAL 138 H 0.05 0.62 0.42 -0.55 8.24 8.79 1urdA1 VAL 138 HA 0.19 0.24 1.01 -0.75 4.13 4.81 1urdA1 VAL 138 HB 0.22 0.01 0.02 -0.04 2.12 2.33 1urdA1 VAL 138 HG13 0.02 0.03 -0.20 -0.04 0.97 0.77 1urdA1 VAL 138 HG23 -0.14 0.07 -0.19 -0.04 0.95 0.66 1urdA1 SER 139 H 0.07 0.30 0.34 -0.55 8.46 8.63 1urdA1 SER 139 HA 0.13 0.22 0.82 -0.75 4.49 4.91 1urdA1 SER 139 HB2 0.15 0.01 -0.27 -0.04 3.95 3.79 1urdA1 SER 139 HB3 0.10 -0.16 -0.06 -0.04 3.93 3.77 1urdA1 VAL 140 H 0.07 0.71 0.15 -0.55 8.24 8.61 1urdA1 VAL 140 HA 0.17 0.21 1.05 -0.75 4.13 4.81 1urdA1 VAL 140 HB 0.33 0.02 -0.02 -0.04 2.12 2.41 1urdA1 VAL 140 HG13 0.17 -0.03 -0.13 -0.04 0.97 0.93 1urdA1 VAL 140 HG23 -0.11 0.02 -0.15 -0.04 0.95 0.67 1urdA1 GLN 141 H 0.29 0.65 0.35 -0.55 8.47 9.21 1urdA1 GLN 141 HA 0.29 0.19 0.97 -0.75 4.36 5.06 1urdA1 GLN 141 HB2 0.38 -0.07 0.00 -0.04 2.15 2.43 1urdA1 GLN 141 HB3 0.51 -0.01 -0.06 -0.04 2.02 2.41 1urdA1 GLN 141 HG2 0.30 0.06 -0.14 -0.04 2.40 2.58 1urdA1 GLN 141 HG3 0.24 -0.05 -0.54 -0.04 2.39 2.00 1urdA1 GLN 141 HE21 0.42 -0.01 -0.10 -0.04 6.97 7.24 1urdA1 GLN 141 HE22 0.35 0.02 -0.12 -0.04 7.69 7.91 1urdA1 VAL 142 H 0.40 0.28 0.11 -0.55 8.24 8.48 1urdA1 VAL 142 HA 0.33 0.31 0.80 -0.75 4.13 4.82 1urdA1 VAL 142 HB 0.34 -0.04 0.06 -0.04 2.12 2.44 1urdA1 VAL 142 HG13 0.18 0.09 -0.15 -0.04 0.97 1.04 1urdA1 VAL 142 HG23 0.21 -0.01 -0.22 -0.04 0.95 0.89 1urdA1 ALA 143 H 0.36 0.13 0.09 -0.55 8.40 8.43 1urdA1 ALA 143 HA 0.39 0.11 0.50 -0.75 4.34 4.59 1urdA1 ALA 143 HB3 0.62 -0.03 0.07 -0.04 1.41 2.03 1urdA1 ALA 144 H 0.24 0.52 0.42 -0.55 8.40 9.03 1urdA1 ALA 144 HA 0.13 0.11 0.75 -0.75 4.34 4.58 1urdA1 ALA 144 HB3 0.09 0.07 -0.08 -0.04 1.41 1.45 1urdA1 ILE 145 H -0.09 0.73 0.21 -0.55 8.25 8.56 1urdA1 ILE 145 HA -0.14 0.10 0.79 -0.75 4.18 4.17 1urdA1 ILE 145 HB -0.09 0.15 0.03 -0.04 1.89 1.93 1urdA1 ILE 145 HG12 -0.58 -0.10 -0.19 -0.04 1.49 0.58 1urdA1 ILE 145 HG13 -0.34 0.08 -0.10 -0.04 1.21 0.81 1urdA1 ILE 145 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.63 1urdA1 ILE 145 HD13 -0.49 -0.02 -0.21 -0.04 0.88 0.12 1urdA1 TYR 146 H 0.01 0.66 0.42 -0.55 8.29 8.83 1urdA1 TYR 146 HA 0.06 0.28 0.99 -0.75 4.56 5.13 1urdA1 TYR 146 HB2 -0.56 -0.03 0.11 -0.04 3.06 2.55 1urdA1 TYR 146 HB3 -0.23 0.04 -0.01 -0.04 2.98 2.73 1urdA1 TYR 146 HD2 -0.34 0.06 -0.20 -0.04 7.15 6.63 1urdA1 TYR 146 HE2 -0.23 0.03 -0.26 -0.04 6.85 6.35 1urdA1 TYR 147 H 0.08 0.49 0.25 -0.55 8.29 8.56 1urdA1 TYR 147 HA 0.40 0.39 1.15 -0.75 4.56 5.75 1urdA1 TYR 147 HB2 0.09 0.11 0.02 -0.04 3.06 3.24 1urdA1 TYR 147 HB3 0.07 -0.07 -0.18 -0.04 2.98 2.76 1urdA1 TYR 147 HD2 0.01 0.14 -0.34 -0.04 7.15 6.92 1urdA1 TYR 147 HE2 -0.02 0.14 -0.31 -0.04 6.85 6.61 1urdA1 ASN 148 H 0.33 0.61 0.27 -0.55 8.53 9.20 1urdA1 ASN 148 HA 0.04 0.11 0.67 -0.75 4.76 4.84 1urdA1 ASN 148 HB2 -0.31 0.11 0.07 -0.04 2.88 2.71 1urdA1 ASN 148 HB3 -0.05 -0.01 0.24 -0.04 2.79 2.93 1urdA1 ASN 148 HD21 -0.17 0.02 0.01 -0.04 7.03 6.85 1urdA1 ASN 148 HD22 -0.31 0.12 0.01 -0.04 7.74 7.51 1urdA1 LYS 149 H -0.05 0.66 0.27 -0.55 8.42 8.75 1urdA1 LYS 149 HA 0.12 0.32 0.07 -0.75 4.32 4.08 1urdA1 LYS 149 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1urdA1 LYS 149 HB3 0.00 -0.05 0.03 -0.04 1.79 1.74 1urdA1 LYS 149 HG2 0.02 0.11 -0.02 -0.04 1.46 1.53 1urdA1 LYS 149 HG3 -0.24 0.04 -0.06 -0.04 1.46 1.15 1urdA1 LYS 149 HD2 -0.12 -0.03 -0.12 -0.04 1.69 1.37 1urdA1 LYS 149 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 1urdA1 LYS 149 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1urdA1 LYS 149 HE3 -0.30 0.07 -0.25 -0.04 2.99 2.47 1urdA1 LYS 150 H -0.05 0.05 -0.37 -0.55 8.42 7.50 1urdA1 LYS 150 HA -0.05 0.07 0.43 -0.75 4.32 4.02 1urdA1 LYS 150 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.81 1urdA1 LYS 150 HB3 -0.08 0.01 0.01 -0.04 1.79 1.69 1urdA1 LYS 150 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.37 1urdA1 LYS 150 HG3 -0.07 0.05 -0.13 -0.04 1.46 1.27 1urdA1 LYS 150 HD2 -0.04 0.03 0.11 -0.04 1.69 1.74 1urdA1 LYS 150 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1urdA1 LYS 150 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1urdA1 LYS 150 HE3 -0.03 0.02 0.03 -0.04 2.99 2.96 1urdA1 LEU 151 H -0.10 0.20 -0.26 -0.55 8.37 7.66 1urdA1 LEU 151 HA -0.42 0.14 0.75 -0.75 4.35 4.07 1urdA1 LEU 151 HB2 -0.17 0.03 0.10 -0.04 1.64 1.55 1urdA1 LEU 151 HB3 -0.72 0.00 0.01 -0.04 1.64 0.90 1urdA1 LEU 151 HG -0.15 -0.14 -0.08 -0.04 1.64 1.23 1urdA1 LEU 151 HD13 -0.07 0.06 -0.24 -0.04 0.93 0.64 1urdA1 LEU 151 HD23 -0.15 0.03 -0.10 -0.04 0.89 0.62 1urdA1 VAL 152 H -0.01 0.73 0.05 -0.55 8.24 8.46 1urdA1 VAL 152 HA -0.02 0.17 0.81 -0.75 4.13 4.33 1urdA1 VAL 152 HB 0.16 -0.03 -0.02 -0.04 2.12 2.19 1urdA1 VAL 152 HG13 -0.10 -0.03 -0.26 -0.04 0.97 0.54 1urdA1 VAL 152 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 1urdA1 PRO 153 HA 0.06 0.09 0.43 -0.51 4.44 4.52 1urdA1 PRO 153 HB2 0.01 -0.10 0.08 -0.04 2.28 2.23 1urdA1 PRO 153 HB3 0.01 -0.03 0.04 -0.04 2.02 2.01 1urdA1 PRO 153 HG2 -0.00 -0.04 0.01 -0.04 2.03 1.96 1urdA1 PRO 153 HG3 -0.01 0.17 -0.02 -0.04 2.03 2.14 1urdA1 PRO 153 HD2 -0.00 0.03 0.08 -0.04 3.68 3.75 1urdA1 PRO 153 HD3 -0.04 0.28 -0.50 -0.04 3.65 3.35 1urdA1 GLN 154 H -0.01 0.13 -0.10 -0.55 8.47 7.95 1urdA1 GLN 154 HA 0.00 0.20 0.82 -0.75 4.36 4.63 1urdA1 GLN 154 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 1urdA1 GLN 154 HB3 -0.04 0.05 -0.04 -0.04 2.02 1.95 1urdA1 GLN 154 HG2 0.01 -0.06 -0.18 -0.04 2.40 2.12 1urdA1 GLN 154 HG3 -0.00 -0.05 -0.04 -0.04 2.39 2.25 1urdA1 GLN 154 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1urdA1 GLN 154 HE22 0.02 -0.05 -0.18 -0.04 7.69 7.45 1urdA1 PRO 155 HA -0.43 0.13 0.38 -0.51 4.44 4.00 1urdA1 PRO 155 HB2 -0.40 0.12 -0.10 -0.04 2.28 1.86 1urdA1 PRO 155 HB3 -1.52 0.00 -0.07 -0.04 2.02 0.40 1urdA1 PRO 155 HG2 -0.16 -0.02 -0.03 -0.04 2.03 1.78 1urdA1 PRO 155 HG3 -0.16 0.04 -0.02 -0.04 2.03 1.85 1urdA1 PRO 155 HD2 -0.07 0.02 0.16 -0.04 3.68 3.75 1urdA1 PRO 155 HD3 -0.12 0.21 0.11 -0.04 3.65 3.81 1urdA1 PRO 156 HA -0.08 -0.02 0.47 -0.51 4.44 4.31 1urdA1 PRO 156 HB2 -0.03 -0.06 -0.27 -0.04 2.28 1.88 1urdA1 PRO 156 HB3 -0.13 0.11 -0.26 -0.04 2.02 1.70 1urdA1 PRO 156 HG2 0.00 0.05 -0.04 -0.04 2.03 2.01 1urdA1 PRO 156 HG3 -0.18 0.04 -0.04 -0.04 2.03 1.82 1urdA1 PRO 156 HD2 -0.27 0.10 0.10 -0.04 3.68 3.57 1urdA1 PRO 156 HD3 -0.21 0.19 0.08 -0.04 3.65 3.66 1urdA1 GLN 157 H -0.03 -0.10 0.19 -0.55 8.47 7.99 1urdA1 GLN 157 HA -0.01 0.33 0.87 -0.75 4.36 4.80 1urdA1 GLN 157 HB2 -0.00 -0.09 0.06 -0.04 2.15 2.08 1urdA1 GLN 157 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 1urdA1 GLN 157 HG2 -0.00 0.08 -0.12 -0.04 2.40 2.32 1urdA1 GLN 157 HG3 -0.03 0.11 -0.35 -0.04 2.39 2.08 1urdA1 GLN 157 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1urdA1 GLN 157 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 1urdA1 THR 158 H 0.00 -0.07 0.19 -0.55 8.28 7.85 1urdA1 THR 158 HA 0.02 0.25 0.94 -0.75 4.39 4.85 1urdA1 THR 158 HB 0.06 0.00 0.13 -0.04 4.32 4.47 1urdA1 THR 158 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1urdA1 TRP 159 H 0.24 0.24 0.05 -0.55 7.97 7.95 1urdA1 TRP 159 HA 0.03 0.15 0.33 -0.75 4.62 4.38 1urdA1 TRP 159 HB2 -0.02 0.22 -0.23 -0.04 3.23 3.17 1urdA1 TRP 159 HB3 0.03 -0.05 -0.06 -0.04 3.23 3.11 1urdA1 TRP 159 HD1 0.13 0.00 -0.17 -0.04 7.22 7.14 1urdA1 TRP 159 HE1 0.23 0.03 -0.06 -0.04 10.20 10.36 1urdA1 TRP 159 HE3 -0.14 0.25 -0.09 -0.04 7.59 7.58 1urdA1 TRP 159 HZ2 -0.17 0.02 -0.06 -0.04 7.44 7.19 1urdA1 TRP 159 HZ3 -0.21 0.03 -0.12 -0.04 7.13 6.79 1urdA1 TRP 159 HH2 0.34 0.01 -0.08 -0.04 7.19 7.41 1urdA1 ALA 160 H 0.18 0.10 -0.14 -0.55 8.40 7.99 1urdA1 ALA 160 HA 0.06 0.11 0.35 -0.75 4.34 4.10 1urdA1 ALA 160 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1urdA1 GLU 161 H 0.00 0.01 -0.28 -0.55 8.60 7.79 1urdA1 GLU 161 HA -0.06 0.10 0.42 -0.75 4.29 3.99 1urdA1 GLU 161 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 1urdA1 GLU 161 HB3 -0.06 0.12 0.07 -0.04 1.99 2.08 1urdA1 GLU 161 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1urdA1 GLU 161 HG3 -0.00 -0.10 0.07 -0.04 2.34 2.27 1urdA1 PHE 162 H -0.05 0.49 -0.25 -0.55 8.34 7.98 1urdA1 PHE 162 HA -0.38 0.05 0.36 -0.75 4.62 3.89 1urdA1 PHE 162 HB2 -0.35 0.05 -0.05 -0.04 3.15 2.76 1urdA1 PHE 162 HB3 -0.79 0.10 0.12 -0.04 3.06 2.44 1urdA1 PHE 162 HD2 -1.03 0.03 -0.15 -0.04 7.28 6.09 1urdA1 PHE 162 HE2 -1.02 -0.00 -0.13 -0.04 7.38 6.19 1urdA1 PHE 162 HZ -3.05 -0.04 -0.15 -0.04 7.32 4.04 1urdA1 VAL 163 H -0.39 0.65 -0.09 -0.55 8.24 7.86 1urdA1 VAL 163 HA -0.24 0.02 0.38 -0.75 4.13 3.53 1urdA1 VAL 163 HB -0.06 0.10 0.13 -0.04 2.12 2.24 1urdA1 VAL 163 HG13 0.28 -0.01 -0.10 -0.04 0.97 1.11 1urdA1 VAL 163 HG23 -0.37 0.05 -0.01 -0.04 0.95 0.58 1urdA1 LYS 164 H -0.15 0.39 -0.24 -0.55 8.42 7.87 1urdA1 LYS 164 HA -0.05 0.02 0.41 -0.75 4.32 3.96 1urdA1 LYS 164 HB2 -0.09 0.13 0.18 -0.04 1.87 2.05 1urdA1 LYS 164 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 1urdA1 LYS 164 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1urdA1 LYS 164 HG3 -0.03 0.26 0.12 -0.04 1.46 1.77 1urdA1 LYS 164 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1urdA1 LYS 164 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 1urdA1 LYS 164 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1urdA1 LYS 164 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 1urdA1 ASP 165 H -0.27 0.49 -0.10 -0.55 8.40 7.97 1urdA1 ASP 165 HA -0.12 0.07 0.48 -0.75 4.63 4.30 1urdA1 ASP 165 HB2 -0.38 0.04 0.09 -0.04 2.71 2.41 1urdA1 ASP 165 HB3 -0.20 -0.00 -0.04 -0.04 2.70 2.42 1urdA1 ALA 166 H -0.71 0.65 -0.13 -0.55 8.40 7.67 1urdA1 ALA 166 HA -0.57 0.10 0.26 -0.75 4.34 3.37 1urdA1 ALA 166 HB3 -1.79 -0.01 0.00 -0.04 1.41 -0.43 1urdA1 ASN 167 H -0.15 0.57 -0.17 -0.55 8.53 8.23 1urdA1 ASN 167 HA 0.22 0.06 0.44 -0.75 4.76 4.73 1urdA1 ASN 167 HB2 0.03 0.09 0.19 -0.04 2.88 3.15 1urdA1 ASN 167 HB3 0.07 -0.05 -0.02 -0.04 2.79 2.75 1urdA1 ASN 167 HD21 0.21 -0.08 -0.02 -0.04 7.03 7.10 1urdA1 ASN 167 HD22 0.11 -0.05 -0.02 -0.04 7.74 7.73 1urdA1 ALA 168 H -0.13 0.42 -0.13 -0.55 8.40 8.00 1urdA1 ALA 168 HA -0.20 0.01 0.49 -0.75 4.34 3.88 1urdA1 ALA 168 HB3 -0.28 -0.02 0.13 -0.04 1.41 1.20 1urdA1 HIS 169 H -0.12 0.47 -0.07 -0.55 8.41 8.15 1urdA1 HIS 169 HA -0.02 0.24 1.00 -0.75 4.63 5.10 1urdA1 HIS 169 HB2 -0.05 0.03 0.03 -0.04 3.26 3.23 1urdA1 HIS 169 HB3 -0.02 -0.09 0.13 -0.04 3.20 3.18 1urdA1 HIS 169 HD2 -0.05 -0.04 -0.06 -0.04 6.97 6.78 1urdA1 HIS 169 HE1 -0.01 -0.07 0.03 -0.04 7.75 7.65 1urdA1 GLY 170 H -0.07 0.41 -0.02 -0.55 8.43 8.21 1urdA1 GLY 170 HA2 0.00 0.11 0.50 -0.51 4.01 4.12 1urdA1 GLY 170 HA3 0.04 0.13 0.75 -0.51 4.01 4.41 1urdA1 PHE 171 H 0.03 0.33 0.22 -0.55 8.34 8.37 1urdA1 PHE 171 HA -0.08 0.29 0.71 -0.75 4.62 4.78 1urdA1 PHE 171 HB2 -0.65 0.07 -0.09 -0.04 3.15 2.45 1urdA1 PHE 171 HB3 -0.75 -0.03 0.01 -0.04 3.06 2.25 1urdA1 PHE 171 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.03 1urdA1 PHE 171 HE2 0.06 -0.06 -0.23 -0.04 7.38 7.11 1urdA1 PHE 171 HZ -0.66 -0.07 -0.21 -0.04 7.32 6.33 1urdA1 MET 172 H -0.35 0.54 0.31 -0.55 8.47 8.42 1urdA1 MET 172 HA -0.26 0.15 0.70 -0.75 4.52 4.36 1urdA1 MET 172 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 1urdA1 MET 172 HB3 -0.04 -0.12 0.08 -0.04 2.03 1.92 1urdA1 MET 172 HG2 0.04 0.19 0.04 -0.04 2.63 2.85 1urdA1 MET 172 HG3 0.00 -0.03 -0.47 -0.04 2.56 2.03 1urdA1 MET 172 HE3 0.04 -0.03 0.02 -0.04 2.10 2.09 1urdA1 TYR 173 H -0.05 0.34 0.17 -0.55 8.29 8.19 1urdA1 TYR 173 HA -0.10 0.12 0.40 -0.75 4.56 4.22 1urdA1 TYR 173 HB2 -0.16 -0.01 0.22 -0.04 3.06 3.07 1urdA1 TYR 173 HB3 -0.32 0.16 -0.24 -0.04 2.98 2.54 1urdA1 TYR 173 HD2 -0.02 -0.02 -0.20 -0.04 7.15 6.87 1urdA1 TYR 173 HE2 0.53 0.01 -0.28 -0.04 6.85 7.07 1urdA1 ASP 174 H -0.11 0.27 0.07 -0.55 8.40 8.08 1urdA1 ASP 174 HA -0.09 -0.07 0.48 -0.75 4.63 4.20 1urdA1 ASP 174 HB2 -0.12 0.08 0.22 -0.04 2.71 2.85 1urdA1 ASP 174 HB3 0.16 0.04 0.28 -0.04 2.70 3.14 1urdA1 GLN 175 H -0.40 0.70 -0.02 -0.55 8.47 8.21 1urdA1 GLN 175 HA -0.97 0.02 0.16 -0.75 4.36 2.82 1urdA1 GLN 175 HB2 -0.03 0.04 -0.01 -0.04 2.15 2.11 1urdA1 GLN 175 HB3 -0.29 0.02 0.01 -0.04 2.02 1.72 1urdA1 GLN 175 HG2 -0.09 0.07 0.10 -0.04 2.40 2.45 1urdA1 GLN 175 HG3 -0.03 -0.03 -0.18 -0.04 2.39 2.12 1urdA1 GLN 175 HE21 0.06 0.22 -0.01 -0.04 6.97 7.20 1urdA1 GLN 175 HE22 0.01 0.42 0.07 -0.04 7.69 8.16 1urdA1 ALA 176 H -0.04 0.07 -0.24 -0.55 8.40 7.65 1urdA1 ALA 176 HA 0.04 0.22 0.66 -0.75 4.34 4.50 1urdA1 ALA 176 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1urdA1 ASN 177 H 0.13 0.45 -0.26 -0.55 8.53 8.30 1urdA1 ASN 177 HA 0.18 0.15 0.75 -0.75 4.76 5.09 1urdA1 ASN 177 HB2 0.22 -0.03 0.11 -0.04 2.88 3.14 1urdA1 ASN 177 HB3 0.52 0.08 0.25 -0.04 2.79 3.60 1urdA1 ASN 177 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 1urdA1 ASN 177 HD22 0.31 -0.02 0.06 -0.04 7.74 8.06 1urdA1 LEU 178 H 0.31 0.28 0.14 -0.55 8.37 8.56 1urdA1 LEU 178 HA 0.37 0.07 0.24 -0.75 4.35 4.28 1urdA1 LEU 178 HB2 0.39 0.09 0.11 -0.04 1.64 2.19 1urdA1 LEU 178 HB3 0.72 -0.01 0.06 -0.04 1.64 2.36 1urdA1 LEU 178 HG 0.59 -0.02 -0.20 -0.04 1.64 1.96 1urdA1 LEU 178 HD13 0.45 0.00 -0.04 -0.04 0.93 1.29 1urdA1 LEU 178 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 1urdA1 TYR 179 H 0.43 0.06 -0.29 -0.55 8.29 7.93 1urdA1 TYR 179 HA 0.65 0.09 0.36 -0.75 4.56 4.90 1urdA1 TYR 179 HB2 -0.38 0.00 0.07 -0.04 3.06 2.72 1urdA1 TYR 179 HB3 -0.33 -0.04 0.02 -0.04 2.98 2.59 1urdA1 TYR 179 HD2 -0.99 -0.01 -0.09 -0.04 7.15 6.02 1urdA1 TYR 179 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.70 1urdA1 PHE 180 H 0.43 0.27 -0.24 -0.55 8.34 8.25 1urdA1 PHE 180 HA 0.30 0.17 0.81 -0.75 4.62 5.14 1urdA1 PHE 180 HB2 0.48 0.16 0.11 -0.04 3.15 3.86 1urdA1 PHE 180 HB3 0.77 0.00 -0.07 -0.04 3.06 3.73 1urdA1 PHE 180 HD2 0.40 0.04 0.01 -0.04 7.28 7.69 1urdA1 PHE 180 HE2 0.47 -0.01 -0.07 -0.04 7.38 7.74 1urdA1 PHE 180 HZ 0.49 -0.02 -0.05 -0.04 7.32 7.70 1urdA1 ASP 181 H 0.50 0.54 0.04 -0.55 8.40 8.93 1urdA1 ASP 181 HA 0.46 0.09 0.40 -0.75 4.63 4.82 1urdA1 ASP 181 HB2 0.33 -0.03 0.09 -0.04 2.71 3.06 1urdA1 ASP 181 HB3 0.43 0.10 0.03 -0.04 2.70 3.22 1urdA1 TYR 182 H 0.26 0.39 -0.59 -0.55 8.29 7.81 1urdA1 TYR 182 HA -0.06 -0.03 0.34 -0.75 4.56 4.06 1urdA1 TYR 182 HB2 -0.02 0.10 0.06 -0.04 3.06 3.16 1urdA1 TYR 182 HB3 -0.56 0.07 -0.02 -0.04 2.98 2.44 1urdA1 TYR 182 HD2 -0.53 0.05 -0.13 -0.04 7.15 6.50 1urdA1 TYR 182 HE2 -0.21 0.02 -0.16 -0.04 6.85 6.46 1urdA1 ALA 183 H -0.21 0.41 -0.43 -0.55 8.40 7.62 1urdA1 ALA 183 HA -0.52 0.14 -0.19 -0.75 4.34 3.01 1urdA1 ALA 183 HB3 -1.37 0.01 -0.06 -0.04 1.41 -0.04 1urdA1 ILE 184 H -0.37 0.32 -0.41 -0.55 8.25 7.25 1urdA1 ILE 184 HA -0.26 0.10 0.50 -0.75 4.18 3.77 1urdA1 ILE 184 HB -0.05 0.12 0.08 -0.04 1.89 2.00 1urdA1 ILE 184 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 1urdA1 ILE 184 HG13 -0.33 -0.06 -0.06 -0.04 1.21 0.72 1urdA1 ILE 184 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1urdA1 ILE 184 HD13 0.37 0.00 -0.07 -0.04 0.88 1.15 1urdA1 ILE 185 H -0.26 0.32 -0.05 -0.55 8.25 7.71 1urdA1 ILE 185 HA -0.27 -0.01 0.34 -0.75 4.18 3.48 1urdA1 ILE 185 HB -0.50 0.08 0.12 -0.04 1.89 1.55 1urdA1 ILE 185 HG12 -0.28 -0.01 -0.00 -0.04 1.49 1.16 1urdA1 ILE 185 HG13 -0.06 0.13 0.01 -0.04 1.21 1.25 1urdA1 ILE 185 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.47 1urdA1 ILE 185 HD13 0.31 -0.01 -0.08 -0.04 0.88 1.05 1urdA1 GLY 186 H -0.89 0.76 -0.09 -0.55 8.43 7.66 1urdA1 GLY 186 HA2 -0.31 0.29 0.38 -0.51 4.01 3.85 1urdA1 GLY 186 HA3 -0.56 0.13 0.26 -0.51 4.01 3.33 1urdA1 GLY 187 H -0.31 0.20 -0.57 -0.55 8.43 7.20 1urdA1 GLY 187 HA2 -0.23 0.23 0.42 -0.51 4.01 3.93 1urdA1 GLY 187 HA3 -0.26 -0.01 0.27 -0.51 4.01 3.51 1urdA1 TYR 188 H -0.04 0.36 -0.43 -0.55 8.29 7.63 1urdA1 TYR 188 HA -0.15 0.14 0.76 -0.75 4.56 4.56 1urdA1 TYR 188 HB2 -0.22 0.07 0.06 -0.04 3.06 2.93 1urdA1 TYR 188 HB3 -0.16 -0.07 0.19 -0.04 2.98 2.89 1urdA1 TYR 188 HD2 -0.18 0.16 -0.01 -0.04 7.15 7.07 1urdA1 TYR 188 HE2 -0.21 -0.01 -0.06 -0.04 6.85 6.53 1urdA1 GLY 189 H -0.10 0.52 -0.49 -0.55 8.43 7.82 1urdA1 GLY 189 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1urdA1 GLY 189 HA3 -0.01 0.03 0.64 -0.51 4.01 4.16 1urdA1 GLY 190 H -0.10 0.40 -0.21 -0.55 8.43 7.97 1urdA1 GLY 190 HA2 -0.13 0.03 0.50 -0.51 4.01 3.90 1urdA1 GLY 190 HA3 -0.16 -0.06 0.20 -0.51 4.01 3.48 1urdA1 TYR 191 H -0.33 0.43 0.13 -0.55 8.29 7.97 1urdA1 TYR 191 HA 0.23 0.12 0.39 -0.75 4.56 4.55 1urdA1 TYR 191 HB2 0.06 -0.04 -0.08 -0.04 3.06 2.96 1urdA1 TYR 191 HB3 0.04 0.24 -0.16 -0.04 2.98 3.06 1urdA1 TYR 191 HD2 -0.00 0.13 -0.55 -0.04 7.15 6.69 1urdA1 TYR 191 HE2 0.01 0.10 -0.23 -0.04 6.85 6.68 1urdA1 VAL 192 H 0.16 0.21 0.04 -0.55 8.24 8.10 1urdA1 VAL 192 HA -0.28 0.07 0.59 -0.75 4.13 3.76 1urdA1 VAL 192 HB -0.23 -0.04 0.20 -0.04 2.12 2.01 1urdA1 VAL 192 HG13 -1.09 0.01 -0.08 -0.04 0.97 -0.23 1urdA1 VAL 192 HG23 -0.20 0.01 -0.01 -0.04 0.95 0.72 1urdA1 PHE 193 H 0.04 0.17 0.10 -0.55 8.34 8.10 1urdA1 PHE 193 HA 0.11 0.40 0.87 -0.75 4.62 5.24 1urdA1 PHE 193 HB2 -0.01 -0.07 -0.04 -0.04 3.15 3.00 1urdA1 PHE 193 HB3 0.00 0.08 -0.26 -0.04 3.06 2.85 1urdA1 PHE 193 HD2 -0.06 0.08 -0.12 -0.04 7.28 7.14 1urdA1 PHE 193 HE2 -0.14 0.05 -0.13 -0.04 7.38 7.12 1urdA1 PHE 193 HZ -0.15 0.07 -0.32 -0.04 7.32 6.88 1urdA1 LYS 194 H 0.27 0.63 0.24 -0.55 8.42 9.00 1urdA1 LYS 194 HA -0.30 0.02 0.36 -0.75 4.32 3.64 1urdA1 LYS 194 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 1urdA1 LYS 194 HB3 0.03 -0.09 0.18 -0.04 1.79 1.87 1urdA1 LYS 194 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 1urdA1 LYS 194 HG3 -0.10 0.00 -0.36 -0.04 1.46 0.96 1urdA1 LYS 194 HD2 -0.43 -0.03 0.03 -0.04 1.69 1.22 1urdA1 LYS 194 HD3 -0.48 0.00 -0.04 -0.04 1.68 1.12 1urdA1 LYS 194 HE2 -0.13 0.07 -0.07 -0.04 2.99 2.82 1urdA1 LYS 194 HE3 -0.19 0.03 -0.02 -0.04 2.99 2.76 1urdA1 ASP 195 H -0.12 0.18 0.17 -0.55 8.40 8.08 1urdA1 ASP 195 HA -0.01 0.21 0.78 -0.75 4.63 4.86 1urdA1 ASP 195 HB2 0.02 0.06 -0.02 -0.04 2.71 2.72 1urdA1 ASP 195 HB3 -0.03 0.01 0.16 -0.04 2.70 2.79 1urdA1 ASN 196 H -0.02 0.91 0.23 -0.55 8.53 9.10 1urdA1 ASN 196 HA -0.03 0.13 0.93 -0.75 4.76 5.04 1urdA1 ASN 196 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.82 1urdA1 ASN 196 HB3 -0.04 -0.00 -0.15 -0.04 2.79 2.56 1urdA1 ASN 196 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.90 1urdA1 ASN 196 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 1urdA1 ASN 197 H -0.02 0.20 0.12 -0.55 8.53 8.28 1urdA1 ASN 197 HA -0.02 0.05 0.33 -0.75 4.76 4.37 1urdA1 ASN 197 HB2 -0.02 -0.02 -0.04 -0.04 2.88 2.76 1urdA1 ASN 197 HB3 -0.02 0.16 -0.03 -0.04 2.79 2.86 1urdA1 ASN 197 HD21 -0.01 -0.00 0.06 -0.04 7.03 7.03 1urdA1 ASN 197 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 1urdA1 GLY 198 H -0.01 0.06 -0.41 -0.55 8.43 7.53 1urdA1 GLY 198 HA2 -0.01 0.00 0.20 -0.51 4.01 3.69 1urdA1 GLY 198 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1urdA1 THR 199 H -0.02 0.60 -0.59 -0.55 8.28 7.72 1urdA1 THR 199 HA -0.02 0.12 0.90 -0.75 4.39 4.64 1urdA1 THR 199 HB -0.02 0.08 0.06 -0.04 4.32 4.40 1urdA1 THR 199 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1urdA1 LEU 200 H -0.03 0.12 0.15 -0.55 8.37 8.06 1urdA1 LEU 200 HA 0.00 0.36 0.85 -0.75 4.35 4.81 1urdA1 LEU 200 HB2 -0.07 -0.08 0.07 -0.04 1.64 1.51 1urdA1 LEU 200 HB3 0.00 -0.00 -0.16 -0.04 1.64 1.44 1urdA1 LEU 200 HG 0.01 0.02 -0.08 -0.04 1.64 1.56 1urdA1 LEU 200 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 1urdA1 LEU 200 HD23 0.07 0.04 -0.23 -0.04 0.89 0.74 1urdA1 ASP 201 H 0.02 0.63 0.18 -0.55 8.40 8.68 1urdA1 ASP 201 HA -0.05 0.19 0.82 -0.75 4.63 4.84 1urdA1 ASP 201 HB2 -0.01 0.08 0.06 -0.04 2.71 2.81 1urdA1 ASP 201 HB3 0.03 -0.00 0.27 -0.04 2.70 2.96 1urdA1 PRO 202 HA -0.71 0.06 0.30 -0.51 4.44 3.58 1urdA1 PRO 202 HB2 -0.24 0.07 -0.02 -0.04 2.28 2.05 1urdA1 PRO 202 HB3 -0.49 -0.05 0.06 -0.04 2.02 1.49 1urdA1 PRO 202 HG2 -0.11 0.02 0.04 -0.04 2.03 1.94 1urdA1 PRO 202 HG3 -0.16 0.06 0.07 -0.04 2.03 1.95 1urdA1 PRO 202 HD2 -0.10 0.11 0.30 -0.04 3.68 3.94 1urdA1 PRO 202 HD3 -0.20 0.23 0.11 -0.04 3.65 3.75 1urdA1 ASN 203 H -0.02 0.03 -0.38 -0.55 8.53 7.61 1urdA1 ASN 203 HA 0.04 0.20 0.66 -0.75 4.76 4.90 1urdA1 ASN 203 HB2 -0.01 -0.00 0.02 -0.04 2.88 2.85 1urdA1 ASN 203 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 1urdA1 ASN 203 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1urdA1 ASN 203 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.57 1urdA1 ASN 204 H 0.09 0.20 -0.19 -0.55 8.53 8.09 1urdA1 ASN 204 HA 0.10 0.14 0.68 -0.75 4.76 4.92 1urdA1 ASN 204 HB2 0.07 -0.03 0.09 -0.04 2.88 2.97 1urdA1 ASN 204 HB3 0.13 -0.08 0.30 -0.04 2.79 3.10 1urdA1 ASN 204 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 1urdA1 ASN 204 HD22 0.04 -0.01 0.00 -0.04 7.74 7.72 1urdA1 ILE 205 H 0.06 0.29 0.13 -0.55 8.25 8.19 1urdA1 ILE 205 HA 0.01 0.48 0.89 -0.75 4.18 4.80 1urdA1 ILE 205 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 1urdA1 ILE 205 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.39 1urdA1 ILE 205 HG13 0.16 -0.02 -0.37 -0.04 1.21 0.94 1urdA1 ILE 205 HG23 -0.27 -0.09 0.03 -0.04 0.93 0.56 1urdA1 ILE 205 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 1urdA1 GLY 206 H -0.44 0.57 0.11 -0.55 8.43 8.12 1urdA1 GLY 206 HA2 -0.61 0.16 0.95 -0.51 4.01 4.00 1urdA1 GLY 206 HA3 -2.04 0.01 0.36 -0.51 4.01 1.82 1urdA1 LEU 207 H -0.27 0.18 -0.09 -0.55 8.37 7.64 1urdA1 LEU 207 HA -0.09 0.13 0.74 -0.75 4.35 4.38 1urdA1 LEU 207 HB2 -0.33 0.03 0.04 -0.04 1.64 1.33 1urdA1 LEU 207 HB3 -0.03 0.00 0.12 -0.04 1.64 1.70 1urdA1 LEU 207 HG -0.25 0.12 0.05 -0.04 1.64 1.52 1urdA1 LEU 207 HD13 -0.47 -0.00 -0.02 -0.04 0.93 0.39 1urdA1 LEU 207 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.79 1urdA1 ASP 208 H -0.13 0.08 -0.29 -0.55 8.40 7.52 1urdA1 ASP 208 HA 0.10 0.19 0.71 -0.75 4.63 4.88 1urdA1 ASP 208 HB2 0.03 -0.02 -0.05 -0.04 2.71 2.63 1urdA1 ASP 208 HB3 0.01 0.08 -0.21 -0.04 2.70 2.54 1urdA1 THR 209 H -0.12 0.10 -0.18 -0.55 8.28 7.54 1urdA1 THR 209 HA -0.04 0.20 0.48 -0.75 4.39 4.27 1urdA1 THR 209 HB -0.04 0.06 0.14 -0.04 4.32 4.44 1urdA1 THR 209 HG23 -0.13 0.01 0.06 -0.04 1.22 1.12 1urdA1 PRO 210 HA -0.02 0.08 0.41 -0.51 4.44 4.39 1urdA1 PRO 210 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 1urdA1 PRO 210 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1urdA1 PRO 210 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1urdA1 PRO 210 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 1urdA1 PRO 210 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 1urdA1 PRO 210 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1urdA1 GLY 211 H -0.04 0.13 -0.24 -0.55 8.43 7.74 1urdA1 GLY 211 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 1urdA1 GLY 211 HA3 -0.02 0.35 0.27 -0.51 4.01 4.10 1urdA1 ALA 212 H -0.13 0.07 -0.33 -0.55 8.40 7.46 1urdA1 ALA 212 HA -0.38 0.05 0.39 -0.75 4.34 3.64 1urdA1 ALA 212 HB3 -0.24 0.08 -0.09 -0.04 1.41 1.12 1urdA1 VAL 213 H -0.12 0.50 -0.37 -0.55 8.24 7.69 1urdA1 VAL 213 HA 0.07 0.02 0.31 -0.75 4.13 3.78 1urdA1 VAL 213 HB -0.03 0.17 0.06 -0.04 2.12 2.28 1urdA1 VAL 213 HG13 0.02 -0.04 -0.21 -0.04 0.97 0.70 1urdA1 VAL 213 HG23 0.06 0.05 -0.11 -0.04 0.95 0.91 1urdA1 GLN 214 H -0.17 0.45 -0.28 -0.55 8.47 7.93 1urdA1 GLN 214 HA -0.19 -0.01 0.40 -0.75 4.36 3.81 1urdA1 GLN 214 HB2 -0.21 0.27 0.21 -0.04 2.15 2.37 1urdA1 GLN 214 HB3 -0.46 -0.05 -0.01 -0.04 2.02 1.46 1urdA1 GLN 214 HG2 -0.06 -0.06 0.03 -0.04 2.40 2.27 1urdA1 GLN 214 HG3 -0.06 0.13 0.06 -0.04 2.39 2.48 1urdA1 GLN 214 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 1urdA1 GLN 214 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 1urdA1 ALA 215 H -0.48 0.46 -0.25 -0.55 8.40 7.59 1urdA1 ALA 215 HA -0.71 0.02 0.39 -0.75 4.34 3.29 1urdA1 ALA 215 HB3 -0.39 0.05 -0.03 -0.04 1.41 0.99 1urdA1 TYR 216 H -0.43 0.61 -0.06 -0.55 8.29 7.85 1urdA1 TYR 216 HA -0.02 0.01 0.41 -0.75 4.56 4.20 1urdA1 TYR 216 HB2 -0.04 0.08 0.12 -0.04 3.06 3.18 1urdA1 TYR 216 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.91 1urdA1 TYR 216 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.05 1urdA1 TYR 216 HE2 0.09 0.05 -0.00 -0.04 6.85 6.94 1urdA1 THR 217 H -0.06 0.50 -0.37 -0.55 8.28 7.81 1urdA1 THR 217 HA 0.02 0.00 0.46 -0.75 4.39 4.12 1urdA1 THR 217 HB -0.11 0.21 0.17 -0.04 4.32 4.55 1urdA1 THR 217 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.09 1urdA1 LEU 218 H -0.15 0.45 -0.20 -0.55 8.37 7.92 1urdA1 LEU 218 HA 0.03 0.01 0.43 -0.75 4.35 4.07 1urdA1 LEU 218 HB2 -0.22 0.02 0.10 -0.04 1.64 1.50 1urdA1 LEU 218 HB3 -0.16 0.15 0.16 -0.04 1.64 1.74 1urdA1 LEU 218 HG 0.12 -0.01 -0.20 -0.04 1.64 1.51 1urdA1 LEU 218 HD13 0.06 -0.02 0.02 -0.04 0.93 0.96 1urdA1 LEU 218 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.53 1urdA1 MET 219 H 0.07 0.47 -0.18 -0.55 8.47 8.29 1urdA1 MET 219 HA 0.27 0.00 0.39 -0.75 4.52 4.42 1urdA1 MET 219 HB2 0.16 0.14 0.17 -0.04 2.15 2.58 1urdA1 MET 219 HB3 0.18 -0.02 -0.01 -0.04 2.03 2.15 1urdA1 MET 219 HG2 0.27 -0.05 0.02 -0.04 2.63 2.83 1urdA1 MET 219 HG3 0.14 0.20 0.01 -0.04 2.56 2.87 1urdA1 MET 219 HE3 0.19 0.01 -0.16 -0.04 2.10 2.10 1urdA1 ARG 220 H 0.09 0.53 -0.18 -0.55 8.46 8.34 1urdA1 ARG 220 HA 0.08 0.09 0.46 -0.75 4.34 4.21 1urdA1 ARG 220 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 1urdA1 ARG 220 HB3 0.04 0.09 0.19 -0.04 1.80 2.07 1urdA1 ARG 220 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1urdA1 ARG 220 HG3 0.02 -0.07 -0.20 -0.04 1.67 1.38 1urdA1 ARG 220 HD2 0.05 -0.08 0.18 -0.04 3.22 3.33 1urdA1 ARG 220 HD3 0.03 0.18 0.05 -0.04 3.22 3.43 1urdA1 ASP 221 H 0.07 0.53 -0.19 -0.55 8.40 8.27 1urdA1 ASP 221 HA -0.02 -0.05 0.43 -0.75 4.63 4.24 1urdA1 ASP 221 HB2 0.13 0.13 0.21 -0.04 2.71 3.14 1urdA1 ASP 221 HB3 0.04 -0.08 0.02 -0.04 2.70 2.64 1urdA1 MET 222 H 0.23 0.54 -0.31 -0.55 8.47 8.38 1urdA1 MET 222 HA 0.12 -0.03 0.43 -0.75 4.52 4.29 1urdA1 MET 222 HB2 0.40 0.20 0.09 -0.04 2.15 2.81 1urdA1 MET 222 HB3 0.62 -0.07 0.06 -0.04 2.03 2.60 1urdA1 MET 222 HG2 0.48 -0.05 -0.00 -0.04 2.63 3.02 1urdA1 MET 222 HG3 0.46 0.24 0.04 -0.04 2.56 3.25 1urdA1 MET 222 HE3 0.62 -0.00 -0.08 -0.04 2.10 2.59 1urdA1 VAL 223 H 0.12 0.42 -0.52 -0.55 8.24 7.70 1urdA1 VAL 223 HA 0.15 0.23 0.91 -0.75 4.13 4.68 1urdA1 VAL 223 HB 0.09 0.17 0.24 -0.04 2.12 2.58 1urdA1 VAL 223 HG13 0.09 0.02 -0.07 -0.04 0.97 0.97 1urdA1 VAL 223 HG23 0.13 -0.02 -0.28 -0.04 0.95 0.74 1urdA1 SER 224 H 0.04 0.56 0.25 -0.55 8.46 8.77 1urdA1 SER 224 HA 0.10 0.12 0.48 -0.75 4.49 4.44 1urdA1 SER 224 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1urdA1 SER 224 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1urdA1 LYS 225 H -0.18 0.42 0.07 -0.55 8.42 8.19 1urdA1 LYS 225 HA -0.39 0.21 1.00 -0.75 4.32 4.38 1urdA1 LYS 225 HB2 -0.26 -0.05 0.03 -0.04 1.87 1.55 1urdA1 LYS 225 HB3 -0.38 0.01 0.19 -0.04 1.79 1.57 1urdA1 LYS 225 HG2 -1.11 0.05 -0.36 -0.04 1.46 -0.00 1urdA1 LYS 225 HG3 -0.44 -0.00 -0.02 -0.04 1.46 0.96 1urdA1 LYS 225 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.34 1urdA1 LYS 225 HD3 -0.48 -0.03 -0.04 -0.04 1.68 1.09 1urdA1 LYS 225 HE2 -0.68 0.01 -0.07 -0.04 2.99 2.21 1urdA1 LYS 225 HE3 -0.28 0.01 -0.04 -0.04 2.99 2.64 1urdA1 TYR 226 H -0.35 0.51 0.14 -0.55 8.29 8.04 1urdA1 TYR 226 HA -0.52 0.14 0.64 -0.75 4.56 4.07 1urdA1 TYR 226 HB2 -1.25 -0.00 0.13 -0.04 3.06 1.89 1urdA1 TYR 226 HB3 -2.62 0.02 0.05 -0.04 2.98 0.39 1urdA1 TYR 226 HD2 -0.34 0.04 -0.20 -0.04 7.15 6.61 1urdA1 TYR 226 HE2 0.15 -0.03 -0.07 -0.04 6.85 6.87 1urdA1 HIS 227 H -0.21 0.09 -0.35 -0.55 8.41 7.39 1urdA1 HIS 227 HA 0.03 0.27 0.37 -0.75 4.63 4.54 1urdA1 HIS 227 HB2 0.02 0.18 -0.05 -0.04 3.26 3.38 1urdA1 HIS 227 HB3 0.05 -0.08 0.17 -0.04 3.20 3.29 1urdA1 HIS 227 HD2 -0.01 -0.04 -0.12 -0.04 6.97 6.76 1urdA1 HIS 227 HE1 -0.03 0.02 0.03 -0.04 7.75 7.72 1urdA1 TRP 228 H 0.07 0.17 -0.15 -0.55 7.97 7.50 1urdA1 TRP 228 HA 0.14 0.11 0.55 -0.75 4.62 4.68 1urdA1 TRP 228 HB2 0.28 -0.04 0.11 -0.04 3.23 3.53 1urdA1 TRP 228 HB3 0.23 0.11 0.15 -0.04 3.23 3.68 1urdA1 TRP 228 HD1 0.11 0.12 -0.13 -0.04 7.22 7.27 1urdA1 TRP 228 HE1 0.01 0.02 -0.11 -0.04 10.20 10.09 1urdA1 TRP 228 HE3 0.42 -0.01 -0.02 -0.04 7.59 7.94 1urdA1 TRP 228 HZ2 -0.38 -0.03 0.02 -0.04 7.44 7.01 1urdA1 TRP 228 HZ3 0.22 -0.05 -0.07 -0.04 7.13 7.19 1urdA1 TRP 228 HH2 -0.94 -0.05 -0.08 -0.04 7.19 6.07 1urdA1 MET 229 H 0.30 0.33 0.07 -0.55 8.47 8.62 1urdA1 MET 229 HA 0.16 0.14 0.81 -0.75 4.52 4.88 1urdA1 MET 229 HB2 0.21 0.00 -0.07 -0.04 2.15 2.25 1urdA1 MET 229 HB3 0.12 -0.04 0.15 -0.04 2.03 2.21 1urdA1 MET 229 HG2 0.10 -0.00 0.11 -0.04 2.63 2.79 1urdA1 MET 229 HG3 0.28 0.12 -0.32 -0.04 2.56 2.60 1urdA1 MET 229 HE3 0.50 0.02 -0.11 -0.04 2.10 2.47 1urdA1 THR 230 H 0.08 0.03 0.21 -0.55 8.28 8.05 1urdA1 THR 230 HA 0.08 0.32 0.86 -0.75 4.39 4.89 1urdA1 THR 230 HB 0.04 0.06 0.16 -0.04 4.32 4.54 1urdA1 THR 230 HG23 0.05 0.04 -0.08 -0.04 1.22 1.19 1urdA1 PRO 231 HA 0.04 0.13 0.36 -0.51 4.44 4.45 1urdA1 PRO 231 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 1urdA1 PRO 231 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1urdA1 PRO 231 HG2 0.03 0.07 0.12 -0.04 2.03 2.21 1urdA1 PRO 231 HG3 0.04 0.19 0.11 -0.04 2.03 2.33 1urdA1 PRO 231 HD2 0.03 0.05 0.21 -0.04 3.68 3.94 1urdA1 PRO 231 HD3 0.05 0.21 0.23 -0.04 3.65 4.09 1urdA1 SER 232 H 0.03 0.05 -0.36 -0.55 8.46 7.63 1urdA1 SER 232 HA 0.01 0.15 0.54 -0.75 4.49 4.44 1urdA1 SER 232 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 1urdA1 SER 232 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 1urdA1 THR 233 H 0.03 0.34 -0.25 -0.55 8.28 7.86 1urdA1 THR 233 HA 0.01 -0.05 0.43 -0.75 4.39 4.03 1urdA1 THR 233 HB 0.04 0.13 0.18 -0.04 4.32 4.63 1urdA1 THR 233 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1urdA1 ASN 234 H -0.00 0.07 0.27 -0.55 8.53 8.32 1urdA1 ASN 234 HA -0.03 0.14 0.77 -0.75 4.76 4.88 1urdA1 ASN 234 HB2 0.01 -0.18 0.21 -0.04 2.88 2.87 1urdA1 ASN 234 HB3 -0.00 0.25 -0.05 -0.04 2.79 2.94 1urdA1 ASN 234 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1urdA1 ASN 234 HD22 0.00 0.10 0.01 -0.04 7.74 7.81 1urdA1 GLY 235 H 0.01 0.18 0.17 -0.55 8.43 8.25 1urdA1 GLY 235 HA2 0.00 0.05 0.30 -0.51 4.01 3.86 1urdA1 GLY 235 HA3 0.03 0.10 0.36 -0.51 4.01 3.99 1urdA1 SER 236 H 0.02 0.10 -0.09 -0.55 8.46 7.94 1urdA1 SER 236 HA 0.03 0.11 0.40 -0.75 4.49 4.27 1urdA1 SER 236 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 1urdA1 SER 236 HB3 0.01 0.09 0.00 -0.04 3.93 3.99 1urdA1 ILE 237 H 0.01 0.04 -0.20 -0.55 8.25 7.54 1urdA1 ILE 237 HA -0.00 0.11 0.42 -0.75 4.18 3.95 1urdA1 ILE 237 HB 0.00 -0.13 0.16 -0.04 1.89 1.88 1urdA1 ILE 237 HG12 0.00 0.06 0.01 -0.04 1.49 1.52 1urdA1 ILE 237 HG13 0.00 -0.11 0.04 -0.04 1.21 1.10 1urdA1 ILE 237 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 1urdA1 ILE 237 HD13 0.01 0.05 -0.02 -0.04 0.88 0.87 1urdA1 ALA 238 H 0.01 0.46 -0.14 -0.55 8.40 8.18 1urdA1 ALA 238 HA -0.01 0.09 0.33 -0.75 4.34 3.98 1urdA1 ALA 238 HB3 0.05 0.03 -0.15 -0.04 1.41 1.30 1urdA1 LYS 239 H 0.02 0.51 -0.18 -0.55 8.42 8.22 1urdA1 LYS 239 HA -0.42 0.05 0.39 -0.75 4.32 3.58 1urdA1 LYS 239 HB2 0.13 -0.01 0.11 -0.04 1.87 2.06 1urdA1 LYS 239 HB3 0.03 0.07 0.14 -0.04 1.79 1.99 1urdA1 LYS 239 HG2 0.00 0.03 -0.19 -0.04 1.46 1.26 1urdA1 LYS 239 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 1urdA1 LYS 239 HD2 0.15 -0.05 -0.02 -0.04 1.69 1.73 1urdA1 LYS 239 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 1urdA1 LYS 239 HE2 0.04 0.04 -0.04 -0.04 2.99 3.00 1urdA1 LYS 239 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.02 1urdA1 ALA 240 H -0.02 0.47 -0.12 -0.55 8.40 8.17 1urdA1 ALA 240 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1urdA1 ALA 240 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1urdA1 GLU 241 H -0.04 0.53 -0.20 -0.55 8.60 8.35 1urdA1 GLU 241 HA -0.03 0.04 0.42 -0.75 4.29 3.96 1urdA1 GLU 241 HB2 -0.02 0.09 0.08 -0.04 2.09 2.20 1urdA1 GLU 241 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1urdA1 GLU 241 HG2 -0.01 0.21 0.05 -0.04 2.34 2.55 1urdA1 GLU 241 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1urdA1 PHE 242 H -0.07 0.48 -0.22 -0.55 8.34 7.97 1urdA1 PHE 242 HA -0.15 0.10 0.51 -0.75 4.62 4.32 1urdA1 PHE 242 HB2 -0.64 0.03 0.01 -0.04 3.15 2.51 1urdA1 PHE 242 HB3 -0.76 0.02 0.11 -0.04 3.06 2.38 1urdA1 PHE 242 HD2 -0.14 0.01 -0.28 -0.04 7.28 6.82 1urdA1 PHE 242 HE2 0.11 0.03 -0.26 -0.04 7.38 7.22 1urdA1 PHE 242 HZ 0.18 0.00 -0.54 -0.04 7.32 6.93 1urdA1 LEU 243 H -0.06 0.58 -0.05 -0.55 8.37 8.30 1urdA1 LEU 243 HA -0.10 0.05 0.41 -0.75 4.35 3.95 1urdA1 LEU 243 HB2 -0.04 0.06 0.07 -0.04 1.64 1.70 1urdA1 LEU 243 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.62 1urdA1 LEU 243 HG -0.01 0.13 0.00 -0.04 1.64 1.72 1urdA1 LEU 243 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1urdA1 LEU 243 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 1urdA1 ALA 244 H -0.09 0.22 -0.57 -0.55 8.40 7.41 1urdA1 ALA 244 HA -0.07 0.12 0.66 -0.75 4.34 4.31 1urdA1 ALA 244 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 1urdA1 GLY 245 H -0.22 0.39 -0.43 -0.55 8.43 7.62 1urdA1 GLY 245 HA2 -0.25 0.05 0.29 -0.51 4.01 3.58 1urdA1 GLY 245 HA3 -0.13 0.03 0.41 -0.51 4.01 3.80 1urdA1 LYS 246 H -0.09 0.43 -0.04 -0.55 8.42 8.16 1urdA1 LYS 246 HA -0.02 0.16 0.71 -0.75 4.32 4.42 1urdA1 LYS 246 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 1urdA1 LYS 246 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 1urdA1 LYS 246 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.36 1urdA1 LYS 246 HG3 -0.04 0.07 -0.20 -0.04 1.46 1.25 1urdA1 LYS 246 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1urdA1 LYS 246 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1urdA1 LYS 246 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1urdA1 LYS 246 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1urdA1 ILE 247 H -0.04 0.17 -0.04 -0.55 8.25 7.78 1urdA1 ILE 247 HA 0.05 0.58 1.05 -0.75 4.18 5.11 1urdA1 ILE 247 HB 0.09 0.01 -0.16 -0.04 1.89 1.79 1urdA1 ILE 247 HG12 0.04 -0.11 -0.42 -0.04 1.49 0.96 1urdA1 ILE 247 HG13 0.24 -0.00 -0.22 -0.04 1.21 1.19 1urdA1 ILE 247 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1urdA1 ILE 247 HD13 0.04 0.06 -0.05 -0.04 0.88 0.89 1urdA1 GLY 248 H 0.09 0.52 0.02 -0.55 8.43 8.51 1urdA1 GLY 248 HA2 0.07 0.01 0.55 -0.51 4.01 4.13 1urdA1 GLY 248 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 1urdA1 MET 249 H 0.21 0.28 -0.09 -0.55 8.47 8.32 1urdA1 MET 249 HA 0.35 0.37 0.93 -0.75 4.52 5.43 1urdA1 MET 249 HB2 0.15 -0.02 0.00 -0.04 2.15 2.24 1urdA1 MET 249 HB3 0.17 -0.06 -0.04 -0.04 2.03 2.06 1urdA1 MET 249 HG2 0.12 0.07 -0.17 -0.04 2.63 2.61 1urdA1 MET 249 HG3 0.01 -0.05 -0.54 -0.04 2.56 1.93 1urdA1 MET 249 HE3 -0.91 0.02 -0.18 -0.04 2.10 0.99 1urdA1 TYR 250 H 0.17 0.56 0.34 -0.55 8.29 8.82 1urdA1 TYR 250 HA -0.09 0.20 0.58 -0.75 4.56 4.50 1urdA1 TYR 250 HB2 -0.13 0.06 0.19 -0.04 3.06 3.14 1urdA1 TYR 250 HB3 -0.06 0.08 -0.23 -0.04 2.98 2.72 1urdA1 TYR 250 HD2 -0.61 0.03 -0.11 -0.04 7.15 6.42 1urdA1 TYR 250 HE2 -0.66 -0.03 -0.10 -0.04 6.85 6.02 1urdA1 VAL 251 H -0.10 0.12 0.23 -0.55 8.24 7.94 1urdA1 VAL 251 HA -0.26 0.34 0.94 -0.75 4.13 4.40 1urdA1 VAL 251 HB -0.04 -0.19 0.12 -0.04 2.12 1.96 1urdA1 VAL 251 HG13 0.25 0.02 -0.14 -0.04 0.97 1.05 1urdA1 VAL 251 HG23 -0.60 0.02 -0.13 -0.04 0.95 0.19 1urdA1 SER 252 H -0.16 0.74 0.39 -0.55 8.46 8.88 1urdA1 SER 252 HA -0.01 0.03 0.58 -0.75 4.49 4.33 1urdA1 SER 252 HB2 -1.32 0.09 -0.36 -0.04 3.95 2.33 1urdA1 SER 252 HB3 -1.44 0.09 -0.04 -0.04 3.93 2.50 1urdA1 GLY 253 H -1.39 0.19 0.20 -0.55 8.43 6.90 1urdA1 GLY 253 HA2 -0.43 0.28 0.67 -0.51 4.01 4.02 1urdA1 GLY 253 HA3 -2.10 0.01 0.30 -0.51 4.01 1.70 1urdA1 PRO 254 HA -0.13 0.13 0.44 -0.51 4.44 4.37 1urdA1 PRO 254 HB2 0.09 -0.07 -0.06 -0.04 2.28 2.20 1urdA1 PRO 254 HB3 0.06 0.26 -0.15 -0.04 2.02 2.15 1urdA1 PRO 254 HG2 0.11 0.02 0.10 -0.04 2.03 2.22 1urdA1 PRO 254 HG3 0.09 0.14 0.06 -0.04 2.03 2.28 1urdA1 PRO 254 HD2 -0.12 0.05 0.16 -0.04 3.68 3.73 1urdA1 PRO 254 HD3 -0.12 0.21 0.22 -0.04 3.65 3.92 1urdA1 TRP 255 H -0.52 0.07 -0.48 -0.55 7.97 6.49 1urdA1 TRP 255 HA 0.04 0.09 0.47 -0.75 4.62 4.46 1urdA1 TRP 255 HB2 0.05 0.02 0.09 -0.04 3.23 3.34 1urdA1 TRP 255 HB3 0.07 0.01 0.06 -0.04 3.23 3.33 1urdA1 TRP 255 HD1 0.02 0.04 -0.22 -0.04 7.22 7.02 1urdA1 TRP 255 HE1 0.07 0.04 0.01 -0.04 10.20 10.28 1urdA1 TRP 255 HE3 0.10 0.02 -0.06 -0.04 7.59 7.61 1urdA1 TRP 255 HZ2 0.60 0.03 -0.15 -0.04 7.44 7.88 1urdA1 TRP 255 HZ3 0.19 0.02 -0.10 -0.04 7.13 7.21 1urdA1 TRP 255 HH2 0.45 0.05 -0.16 -0.04 7.19 7.48 1urdA1 ASP 256 H -0.52 0.46 -0.29 -0.55 8.40 7.51 1urdA1 ASP 256 HA 0.03 0.15 0.87 -0.75 4.63 4.92 1urdA1 ASP 256 HB2 -0.54 0.13 0.09 -0.04 2.71 2.34 1urdA1 ASP 256 HB3 -0.15 0.02 0.06 -0.04 2.70 2.59 1urdA1 THR 257 H -0.15 0.39 -0.14 -0.55 8.28 7.83 1urdA1 THR 257 HA -0.24 0.06 0.34 -0.75 4.39 3.80 1urdA1 THR 257 HB -0.01 0.01 0.24 -0.04 4.32 4.52 1urdA1 THR 257 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1urdA1 ALA 258 H 0.00 0.14 -0.13 -0.55 8.40 7.86 1urdA1 ALA 258 HA 0.02 0.13 0.41 -0.75 4.34 4.15 1urdA1 ALA 258 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1urdA1 ASP 259 H 0.00 0.10 -0.19 -0.55 8.40 7.77 1urdA1 ASP 259 HA 0.01 0.06 0.46 -0.75 4.63 4.41 1urdA1 ASP 259 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 1urdA1 ASP 259 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 1urdA1 ILE 260 H -0.06 0.53 -0.14 -0.55 8.25 8.04 1urdA1 ILE 260 HA 0.03 0.06 0.43 -0.75 4.18 3.95 1urdA1 ILE 260 HB -0.33 0.09 0.12 -0.04 1.89 1.73 1urdA1 ILE 260 HG12 0.14 -0.01 -0.06 -0.04 1.49 1.53 1urdA1 ILE 260 HG13 -0.08 0.12 0.02 -0.04 1.21 1.23 1urdA1 ILE 260 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1urdA1 ILE 260 HD13 -0.29 -0.03 -0.16 -0.04 0.88 0.36 1urdA1 GLU 261 H 0.01 0.53 -0.05 -0.55 8.60 8.55 1urdA1 GLU 261 HA 0.14 0.09 0.49 -0.75 4.29 4.26 1urdA1 GLU 261 HB2 0.06 0.06 0.12 -0.04 2.09 2.28 1urdA1 GLU 261 HB3 0.09 -0.04 0.07 -0.04 1.99 2.08 1urdA1 GLU 261 HG2 0.37 -0.01 0.04 -0.04 2.34 2.70 1urdA1 GLU 261 HG3 0.13 0.24 0.12 -0.04 2.34 2.79 1urdA1 LYS 262 H 0.02 0.34 -0.25 -0.55 8.42 7.98 1urdA1 LYS 262 HA 0.02 0.03 0.49 -0.75 4.32 4.11 1urdA1 LYS 262 HB2 0.02 0.02 0.14 -0.04 1.87 2.00 1urdA1 LYS 262 HB3 0.01 0.09 0.16 -0.04 1.79 2.01 1urdA1 LYS 262 HG2 0.00 0.04 -0.10 -0.04 1.46 1.37 1urdA1 LYS 262 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 1urdA1 LYS 262 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 1urdA1 LYS 262 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1urdA1 LYS 262 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 1urdA1 LYS 262 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1urdA1 ALA 263 H 0.01 0.34 -0.27 -0.55 8.40 7.94 1urdA1 ALA 263 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1urdA1 ALA 263 HB3 -0.02 0.05 0.19 -0.04 1.41 1.59 1urdA1 LYS 264 H 0.02 0.23 -0.86 -0.55 8.42 7.26 1urdA1 LYS 264 HA 0.03 0.06 0.25 -0.75 4.32 3.90 1urdA1 LYS 264 HB2 -0.01 0.21 0.03 -0.04 1.87 2.06 1urdA1 LYS 264 HB3 -0.00 -0.11 0.19 -0.04 1.79 1.83 1urdA1 LYS 264 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1urdA1 LYS 264 HG3 0.00 0.15 -0.26 -0.04 1.46 1.31 1urdA1 LYS 264 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1urdA1 LYS 264 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1urdA1 LYS 264 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1urdA1 LYS 264 HE3 -0.01 0.08 -0.03 -0.04 2.99 2.98 1urdA1 ILE 265 H 0.05 0.38 -0.12 -0.55 8.25 8.01 1urdA1 ILE 265 HA -0.03 0.12 0.66 -0.75 4.18 4.18 1urdA1 ILE 265 HB 0.10 -0.05 0.05 -0.04 1.89 1.95 1urdA1 ILE 265 HG12 -0.06 0.01 -0.13 -0.04 1.49 1.27 1urdA1 ILE 265 HG13 -0.24 -0.02 -0.03 -0.04 1.21 0.88 1urdA1 ILE 265 HG23 -0.16 -0.02 -0.26 -0.04 0.93 0.45 1urdA1 ILE 265 HD13 -0.18 0.04 -0.11 -0.04 0.88 0.59 1urdA1 ASP 266 H -0.01 0.18 0.12 -0.55 8.40 8.14 1urdA1 ASP 266 HA -0.03 0.09 0.54 -0.75 4.63 4.48 1urdA1 ASP 266 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 1urdA1 ASP 266 HB3 -0.04 -0.10 0.23 -0.04 2.70 2.75 1urdA1 PHE 267 H 0.14 0.35 0.14 -0.55 8.34 8.43 1urdA1 PHE 267 HA -0.09 0.26 0.90 -0.75 4.62 4.94 1urdA1 PHE 267 HB2 0.20 0.04 0.04 -0.04 3.15 3.39 1urdA1 PHE 267 HB3 0.18 -0.02 -0.09 -0.04 3.06 3.09 1urdA1 PHE 267 HD2 -0.01 0.22 -0.15 -0.04 7.28 7.29 1urdA1 PHE 267 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 1urdA1 PHE 267 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 1urdA1 GLY 268 H -0.41 0.56 0.42 -0.55 8.43 8.46 1urdA1 GLY 268 HA2 -0.41 0.13 0.84 -0.51 4.01 4.06 1urdA1 GLY 268 HA3 -1.03 0.09 0.33 -0.51 4.01 2.90 1urdA1 VAL 269 H -0.03 0.25 0.19 -0.55 8.24 8.09 1urdA1 VAL 269 HA -0.22 0.30 1.01 -0.75 4.13 4.47 1urdA1 VAL 269 HB -0.06 -0.01 -0.16 -0.04 2.12 1.85 1urdA1 VAL 269 HG13 -0.32 -0.00 -0.13 -0.04 0.97 0.47 1urdA1 VAL 269 HG23 -0.31 -0.02 -0.25 -0.04 0.95 0.33 1urdA1 THR 270 H 0.01 0.65 0.31 -0.55 8.28 8.70 1urdA1 THR 270 HA 0.05 0.13 0.77 -0.75 4.39 4.58 1urdA1 THR 270 HB 0.02 -0.04 -0.25 -0.04 4.32 4.01 1urdA1 THR 270 HG23 -0.09 0.06 -0.13 -0.04 1.22 1.02 1urdA1 PRO 271 HA 0.11 0.01 0.53 -0.51 4.44 4.59 1urdA1 PRO 271 HB2 0.09 0.14 -0.00 -0.04 2.28 2.47 1urdA1 PRO 271 HB3 0.11 0.02 0.10 -0.04 2.02 2.21 1urdA1 PRO 271 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1urdA1 PRO 271 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 1urdA1 PRO 271 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 1urdA1 PRO 271 HD3 0.04 0.10 0.20 -0.04 3.65 3.94 1urdA1 TRP 272 H 0.36 0.09 0.16 -0.55 7.97 8.03 1urdA1 TRP 272 HA -0.10 0.02 0.41 -0.75 4.62 4.20 1urdA1 TRP 272 HB2 -0.03 -0.01 0.09 -0.04 3.23 3.24 1urdA1 TRP 272 HB3 -0.10 0.14 -0.06 -0.04 3.23 3.17 1urdA1 TRP 272 HD1 0.05 0.14 -0.00 -0.04 7.22 7.37 1urdA1 TRP 272 HE1 0.14 -0.06 -0.12 -0.04 10.20 10.12 1urdA1 TRP 272 HE3 -0.17 0.14 -0.10 -0.04 7.59 7.41 1urdA1 TRP 272 HZ2 0.10 -0.03 -0.12 -0.04 7.44 7.34 1urdA1 TRP 272 HZ3 -0.05 0.00 -0.13 -0.04 7.13 6.91 1urdA1 TRP 272 HH2 -0.25 -0.06 -0.16 -0.04 7.19 6.69 1urdA1 PRO 273 HA 0.01 0.22 0.35 -0.51 4.44 4.52 1urdA1 PRO 273 HB2 -0.01 -0.03 -0.47 -0.04 2.28 1.74 1urdA1 PRO 273 HB3 -0.09 0.04 -0.29 -0.04 2.02 1.64 1urdA1 PRO 273 HG2 -0.12 0.01 -0.22 -0.04 2.03 1.66 1urdA1 PRO 273 HG3 -1.56 -0.02 -0.12 -0.04 2.03 0.28 1urdA1 PRO 273 HD2 -0.20 -0.03 0.09 -0.04 3.68 3.49 1urdA1 PRO 273 HD3 -0.43 0.18 0.06 -0.04 3.65 3.42 1urdA1 THR 274 H -0.02 0.39 0.23 -0.55 8.28 8.33 1urdA1 THR 274 HA -0.20 0.09 0.51 -0.75 4.39 4.04 1urdA1 THR 274 HB -0.24 0.03 -0.20 -0.04 4.32 3.87 1urdA1 THR 274 HG23 -0.62 0.02 -0.06 -0.04 1.22 0.52 1urdA1 LEU 275 H -0.20 0.71 0.16 -0.55 8.37 8.50 1urdA1 LEU 275 HA -0.13 0.18 0.54 -0.75 4.35 4.19 1urdA1 LEU 275 HB2 -0.39 -0.06 0.02 -0.04 1.64 1.17 1urdA1 LEU 275 HB3 -0.30 -0.01 0.10 -0.04 1.64 1.38 1urdA1 LEU 275 HG -0.16 0.10 -0.09 -0.04 1.64 1.44 1urdA1 LEU 275 HD13 -0.21 0.02 -0.07 -0.04 0.93 0.63 1urdA1 LEU 275 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.66 1urdA1 PRO 276 HA -0.23 0.06 0.45 -0.51 4.44 4.20 1urdA1 PRO 276 HB2 -0.21 0.04 0.00 -0.04 2.28 2.07 1urdA1 PRO 276 HB3 -0.25 0.05 0.08 -0.04 2.02 1.85 1urdA1 PRO 276 HG2 -0.85 0.07 0.04 -0.04 2.03 1.24 1urdA1 PRO 276 HG3 -2.63 0.04 0.03 -0.04 2.03 -0.57 1urdA1 PRO 276 HD2 -0.48 0.12 0.15 -0.04 3.68 3.42 1urdA1 PRO 276 HD3 -1.66 0.17 0.15 -0.04 3.65 2.26 1urdA1 ASN 277 H -0.36 0.08 -0.43 -0.55 8.53 7.27 1urdA1 ASN 277 HA -0.14 0.18 0.64 -0.75 4.76 4.68 1urdA1 ASN 277 HB2 -0.27 0.04 0.14 -0.04 2.88 2.74 1urdA1 ASN 277 HB3 -0.36 -0.01 0.01 -0.04 2.79 2.39 1urdA1 ASN 277 HD21 -0.85 0.39 -0.08 -0.04 7.03 6.44 1urdA1 ASN 277 HD22 -0.79 -0.04 0.01 -0.04 7.74 6.88 1urdA1 GLY 278 H -0.17 0.49 -0.47 -0.55 8.43 7.74 1urdA1 GLY 278 HA2 -0.11 -0.02 0.27 -0.51 4.01 3.64 1urdA1 GLY 278 HA3 -0.11 0.08 0.40 -0.51 4.01 3.87 1urdA1 LYS 279 H -0.28 -0.05 -0.49 -0.55 8.42 7.04 1urdA1 LYS 279 HA -0.21 0.16 0.78 -0.75 4.32 4.29 1urdA1 LYS 279 HB2 -0.33 0.03 0.02 -0.04 1.87 1.56 1urdA1 LYS 279 HB3 -0.20 0.09 0.12 -0.04 1.79 1.76 1urdA1 LYS 279 HG2 -0.22 0.05 -0.12 -0.04 1.46 1.13 1urdA1 LYS 279 HG3 -0.19 0.05 0.01 -0.04 1.46 1.29 1urdA1 LYS 279 HD2 -0.09 0.00 0.02 -0.04 1.69 1.59 1urdA1 LYS 279 HD3 -0.12 0.04 -0.13 -0.04 1.68 1.42 1urdA1 LYS 279 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1urdA1 LYS 279 HE3 -0.10 0.06 -0.04 -0.04 2.99 2.87 1urdA1 HIS 280 H -0.21 0.13 0.17 -0.55 8.41 7.96 1urdA1 HIS 280 HA -0.27 0.04 0.59 -0.75 4.63 4.23 1urdA1 HIS 280 HB2 -1.01 -0.04 0.13 -0.04 3.26 2.31 1urdA1 HIS 280 HB3 -0.96 0.19 0.03 -0.04 3.20 2.42 1urdA1 HIS 280 HD2 -0.22 -0.03 0.06 -0.04 6.97 6.73 1urdA1 HIS 280 HE1 -0.05 0.00 0.00 -0.04 7.75 7.66 1urdA1 ALA 281 H -0.11 0.19 0.09 -0.55 8.40 8.03 1urdA1 ALA 281 HA -0.31 0.09 0.53 -0.75 4.34 3.89 1urdA1 ALA 281 HB3 -0.41 -0.03 -0.04 -0.04 1.41 0.88 1urdA1 THR 282 H -0.39 0.42 0.17 -0.55 8.28 7.94 1urdA1 THR 282 HA -0.07 0.30 0.88 -0.75 4.39 4.74 1urdA1 THR 282 HB -0.03 0.17 0.08 -0.04 4.32 4.50 1urdA1 THR 282 HG23 -0.07 0.03 -0.24 -0.04 1.22 0.89 1urdA1 PRO 283 HA -0.16 -0.06 0.44 -0.51 4.44 4.15 1urdA1 PRO 283 HB2 0.16 -0.01 0.08 -0.04 2.28 2.47 1urdA1 PRO 283 HB3 0.08 -0.03 0.09 -0.04 2.02 2.12 1urdA1 PRO 283 HG2 0.10 0.02 -0.05 -0.04 2.03 2.05 1urdA1 PRO 283 HG3 0.20 0.10 0.01 -0.04 2.03 2.31 1urdA1 PRO 283 HD2 -0.02 0.30 -0.03 -0.04 3.68 3.89 1urdA1 PRO 283 HD3 -0.25 0.01 -0.23 -0.04 3.65 3.14 1urdA1 PHE 284 H -0.03 0.07 0.21 -0.55 8.34 8.03 1urdA1 PHE 284 HA 0.07 0.24 0.59 -0.75 4.62 4.76 1urdA1 PHE 284 HB2 -0.23 -0.08 0.12 -0.04 3.15 2.92 1urdA1 PHE 284 HB3 0.11 0.00 -0.04 -0.04 3.06 3.09 1urdA1 PHE 284 HD2 -0.14 0.25 0.05 -0.04 7.28 7.40 1urdA1 PHE 284 HE2 -0.22 -0.02 -0.09 -0.04 7.38 7.00 1urdA1 PHE 284 HZ -0.69 -0.07 -0.04 -0.04 7.32 6.47 1urdA1 LEU 285 H 0.32 0.62 0.05 -0.55 8.37 8.81 1urdA1 LEU 285 HA 0.26 0.27 0.82 -0.75 4.35 4.95 1urdA1 LEU 285 HB2 0.14 0.10 -0.17 -0.04 1.64 1.67 1urdA1 LEU 285 HB3 0.17 -0.08 -0.19 -0.04 1.64 1.49 1urdA1 LEU 285 HG 0.16 -0.09 -0.44 -0.04 1.64 1.22 1urdA1 LEU 285 HD13 0.27 0.03 -0.06 -0.04 0.93 1.13 1urdA1 LEU 285 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 1urdA1 GLY 286 H 0.33 0.78 0.32 -0.55 8.43 9.31 1urdA1 GLY 286 HA2 0.39 0.12 1.01 -0.51 4.01 5.02 1urdA1 GLY 286 HA3 0.28 -0.02 0.28 -0.51 4.01 4.03 1urdA1 VAL 287 H 0.75 0.13 0.18 -0.55 8.24 8.75 1urdA1 VAL 287 HA 0.12 0.33 1.13 -0.75 4.13 4.95 1urdA1 VAL 287 HB -0.11 -0.04 0.10 -0.04 2.12 2.03 1urdA1 VAL 287 HG13 0.00 0.05 -0.11 -0.04 0.97 0.86 1urdA1 VAL 287 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.74 1urdA1 ILE 288 H 0.08 0.67 0.22 -0.55 8.25 8.67 1urdA1 ILE 288 HA -0.04 0.08 0.45 -0.75 4.18 3.93 1urdA1 ILE 288 HB 0.01 -0.08 0.09 -0.04 1.89 1.87 1urdA1 ILE 288 HG12 0.10 0.02 -0.24 -0.04 1.49 1.33 1urdA1 ILE 288 HG13 0.08 0.01 -0.15 -0.04 1.21 1.11 1urdA1 ILE 288 HG23 -0.16 0.02 -0.25 -0.04 0.93 0.49 1urdA1 ILE 288 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.58 1urdA1 THR 289 H -0.06 0.51 0.14 -0.55 8.28 8.33 1urdA1 THR 289 HA -0.00 0.31 1.09 -0.75 4.39 5.03 1urdA1 THR 289 HB 0.11 0.02 -0.07 -0.04 4.32 4.34 1urdA1 THR 289 HG23 0.06 0.04 -0.30 -0.04 1.22 0.98 1urdA1 ALA 290 H 0.08 0.57 0.35 -0.55 8.40 8.86 1urdA1 ALA 290 HA -0.11 0.22 0.94 -0.75 4.34 4.64 1urdA1 ALA 290 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 1urdA1 PHE 291 H -0.39 0.55 0.39 -0.55 8.34 8.33 1urdA1 PHE 291 HA -0.09 0.13 0.67 -0.75 4.62 4.57 1urdA1 PHE 291 HB2 0.04 0.17 0.24 -0.04 3.15 3.57 1urdA1 PHE 291 HB3 0.05 0.00 -0.07 -0.04 3.06 3.00 1urdA1 PHE 291 HD2 -0.12 0.04 -0.39 -0.04 7.28 6.77 1urdA1 PHE 291 HE2 -0.57 0.00 -0.21 -0.04 7.38 6.56 1urdA1 PHE 291 HZ -1.14 -0.04 -0.16 -0.04 7.32 5.95 1urdA1 VAL 292 H -0.02 0.32 0.21 -0.55 8.24 8.20 1urdA1 VAL 292 HA -0.34 0.20 1.11 -0.75 4.13 4.34 1urdA1 VAL 292 HB -0.62 0.05 0.08 -0.04 2.12 1.59 1urdA1 VAL 292 HG13 -0.32 0.06 -0.09 -0.04 0.97 0.58 1urdA1 VAL 292 HG23 -1.76 -0.02 -0.21 -0.04 0.95 -1.09 1urdA1 ASN 293 H -0.12 0.62 0.26 -0.55 8.53 8.75 1urdA1 ASN 293 HA 0.19 0.21 0.59 -0.75 4.76 5.00 1urdA1 ASN 293 HB2 0.01 0.08 0.04 -0.04 2.88 2.97 1urdA1 ASN 293 HB3 -0.06 -0.10 0.23 -0.04 2.79 2.83 1urdA1 ASN 293 HD21 -0.17 -0.11 -0.05 -0.04 7.03 6.66 1urdA1 ASN 293 HD22 -0.14 0.42 -0.14 -0.04 7.74 7.84 1urdA1 LYS 294 H 0.10 0.51 0.01 -0.55 8.42 8.48 1urdA1 LYS 294 HA 0.09 0.03 0.27 -0.75 4.32 3.96 1urdA1 LYS 294 HB2 0.10 -0.03 -0.51 -0.04 1.87 1.39 1urdA1 LYS 294 HB3 0.05 0.06 -0.06 -0.04 1.79 1.80 1urdA1 LYS 294 HG2 0.06 0.13 -0.04 -0.04 1.46 1.56 1urdA1 LYS 294 HG3 0.05 -0.03 -0.13 -0.04 1.46 1.31 1urdA1 LYS 294 HD2 0.10 -0.06 0.04 -0.04 1.69 1.73 1urdA1 LYS 294 HD3 0.12 0.10 -0.07 -0.04 1.68 1.79 1urdA1 LYS 294 HE2 0.08 -0.04 0.03 -0.04 2.99 3.02 1urdA1 LYS 294 HE3 0.06 0.02 0.01 -0.04 2.99 3.05 1urdA1 GLU 295 H 0.01 0.02 -0.35 -0.55 8.60 7.73 1urdA1 GLU 295 HA -0.00 0.15 0.49 -0.75 4.29 4.17 1urdA1 GLU 295 HB2 -0.03 0.03 0.04 -0.04 2.09 2.09 1urdA1 GLU 295 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 1urdA1 GLU 295 HG2 -0.03 0.00 0.10 -0.04 2.34 2.37 1urdA1 GLU 295 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 1urdA1 SER 296 H -0.02 0.38 -0.36 -0.55 8.46 7.90 1urdA1 SER 296 HA -0.05 0.02 0.37 -0.75 4.49 4.07 1urdA1 SER 296 HB2 -0.09 0.07 0.22 -0.04 3.95 4.10 1urdA1 SER 296 HB3 -0.07 0.11 0.06 -0.04 3.93 4.00 1urdA1 LYS 297 H -0.02 0.12 0.19 -0.55 8.42 8.15 1urdA1 LYS 297 HA 0.01 0.23 0.65 -0.75 4.32 4.45 1urdA1 LYS 297 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1urdA1 LYS 297 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 1urdA1 LYS 297 HG2 0.00 0.05 0.03 -0.04 1.46 1.51 1urdA1 LYS 297 HG3 -0.01 0.07 0.08 -0.04 1.46 1.55 1urdA1 LYS 297 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1urdA1 LYS 297 HD3 0.01 -0.03 0.05 -0.04 1.68 1.65 1urdA1 LYS 297 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1urdA1 LYS 297 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 1urdA1 THR 298 H -0.01 0.08 -0.27 -0.55 8.28 7.52 1urdA1 THR 298 HA 0.04 0.25 0.94 -0.75 4.39 4.87 1urdA1 THR 298 HB 0.06 -0.11 0.14 -0.04 4.32 4.37 1urdA1 THR 298 HG23 0.04 0.04 -0.15 -0.04 1.22 1.10 1urdA1 GLN 299 H 0.05 0.35 -0.22 -0.55 8.47 8.11 1urdA1 GLN 299 HA -0.03 0.08 0.29 -0.75 4.36 3.94 1urdA1 GLN 299 HB2 0.14 -0.04 0.04 -0.04 2.15 2.25 1urdA1 GLN 299 HB3 0.24 0.04 -0.02 -0.04 2.02 2.24 1urdA1 GLN 299 HG2 0.05 0.03 -0.06 -0.04 2.40 2.38 1urdA1 GLN 299 HG3 0.09 0.03 0.01 -0.04 2.39 2.48 1urdA1 GLN 299 HE21 0.06 -0.03 0.03 -0.04 6.97 6.98 1urdA1 GLN 299 HE22 0.04 0.28 -0.02 -0.04 7.69 7.95 1urdA1 ALA 300 H 0.12 0.15 -0.13 -0.55 8.40 7.99 1urdA1 ALA 300 HA 0.25 0.11 0.44 -0.75 4.34 4.39 1urdA1 ALA 300 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 1urdA1 ALA 301 H 0.12 0.11 -0.21 -0.55 8.40 7.87 1urdA1 ALA 301 HA 0.27 0.08 0.41 -0.75 4.34 4.34 1urdA1 ALA 301 HB3 0.24 0.05 0.05 -0.04 1.41 1.71 1urdA1 ASP 302 H -0.03 0.56 -0.19 -0.55 8.40 8.19 1urdA1 ASP 302 HA -0.29 -0.01 0.27 -0.75 4.63 3.84 1urdA1 ASP 302 HB2 -0.35 0.15 0.10 -0.04 2.71 2.57 1urdA1 ASP 302 HB3 -0.46 -0.03 -0.08 -0.04 2.70 2.09 1urdA1 TRP 303 H 0.05 0.57 -0.14 -0.55 7.97 7.90 1urdA1 TRP 303 HA -0.01 0.01 0.43 -0.75 4.62 4.30 1urdA1 TRP 303 HB2 0.03 0.10 0.12 -0.04 3.23 3.44 1urdA1 TRP 303 HB3 0.03 -0.03 0.00 -0.04 3.23 3.19 1urdA1 TRP 303 HD1 0.03 0.04 -0.06 -0.04 7.22 7.19 1urdA1 TRP 303 HE1 0.03 0.04 -0.06 -0.04 10.20 10.17 1urdA1 TRP 303 HE3 0.03 -0.06 -0.01 -0.04 7.59 7.51 1urdA1 TRP 303 HZ2 0.06 0.28 -0.23 -0.04 7.44 7.51 1urdA1 TRP 303 HZ3 0.06 -0.02 -0.10 -0.04 7.13 7.03 1urdA1 TRP 303 HH2 0.08 0.08 -0.10 -0.04 7.19 7.20 1urdA1 SER 304 H 0.17 0.42 -0.34 -0.55 8.46 8.17 1urdA1 SER 304 HA 0.21 0.02 0.43 -0.75 4.49 4.40 1urdA1 SER 304 HB2 0.26 0.03 0.11 -0.04 3.95 4.31 1urdA1 SER 304 HB3 0.35 0.16 0.17 -0.04 3.93 4.58 1urdA1 LEU 305 H -0.37 0.58 -0.12 -0.55 8.37 7.92 1urdA1 LEU 305 HA -1.28 0.01 0.40 -0.75 4.35 2.73 1urdA1 LEU 305 HB2 -1.86 0.04 0.03 -0.04 1.64 -0.20 1urdA1 LEU 305 HB3 -0.66 0.14 0.09 -0.04 1.64 1.17 1urdA1 LEU 305 HG -0.46 -0.04 -0.25 -0.04 1.64 0.85 1urdA1 LEU 305 HD13 -0.80 -0.01 -0.02 -0.04 0.93 0.05 1urdA1 LEU 305 HD23 -0.51 -0.00 -0.14 -0.04 0.89 0.20 1urdA1 VAL 306 H -0.18 0.58 -0.21 -0.55 8.24 7.88 1urdA1 VAL 306 HA -0.02 -0.03 0.29 -0.75 4.13 3.61 1urdA1 VAL 306 HB 0.15 0.12 0.10 -0.04 2.12 2.44 1urdA1 VAL 306 HG13 0.24 -0.02 -0.23 -0.04 0.97 0.93 1urdA1 VAL 306 HG23 -0.29 0.02 -0.12 -0.04 0.95 0.52 1urdA1 GLN 307 H 0.12 0.58 -0.27 -0.55 8.47 8.35 1urdA1 GLN 307 HA 0.15 0.01 0.35 -0.75 4.36 4.12 1urdA1 GLN 307 HB2 0.16 0.17 0.18 -0.04 2.15 2.62 1urdA1 GLN 307 HB3 0.14 -0.10 0.01 -0.04 2.02 2.03 1urdA1 GLN 307 HG2 0.16 -0.04 0.02 -0.04 2.40 2.49 1urdA1 GLN 307 HG3 0.22 0.26 0.06 -0.04 2.39 2.89 1urdA1 GLN 307 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.94 1urdA1 GLN 307 HE22 0.08 0.00 -0.03 -0.04 7.69 7.71 1urdA1 ALA 308 H 0.04 0.49 -0.24 -0.55 8.40 8.14 1urdA1 ALA 308 HA 0.12 -0.04 0.43 -0.75 4.34 4.09 1urdA1 ALA 308 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1urdA1 LEU 309 H 0.01 0.56 -0.18 -0.55 8.37 8.21 1urdA1 LEU 309 HA 0.08 0.02 0.46 -0.75 4.35 4.15 1urdA1 LEU 309 HB2 0.10 0.10 0.04 -0.04 1.64 1.84 1urdA1 LEU 309 HB3 0.03 -0.11 0.04 -0.04 1.64 1.56 1urdA1 LEU 309 HG -0.14 0.17 -0.04 -0.04 1.64 1.59 1urdA1 LEU 309 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.55 1urdA1 LEU 309 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 1urdA1 THR 310 H 0.15 0.36 -0.47 -0.55 8.28 7.77 1urdA1 THR 310 HA 0.32 0.14 0.96 -0.75 4.39 5.05 1urdA1 THR 310 HB 0.22 0.02 0.10 -0.04 4.32 4.62 1urdA1 THR 310 HG23 0.26 -0.02 -0.21 -0.04 1.22 1.21 1urdA1 SER 311 H 0.10 0.25 -0.09 -0.55 8.46 8.17 1urdA1 SER 311 HA 0.09 0.13 0.47 -0.75 4.49 4.42 1urdA1 SER 311 HB2 0.05 -0.12 0.20 -0.04 3.95 4.05 1urdA1 SER 311 HB3 0.08 0.32 0.21 -0.04 3.93 4.49 1urdA1 ALA 312 H 0.03 0.20 0.20 -0.55 8.40 8.28 1urdA1 ALA 312 HA 0.01 0.09 0.45 -0.75 4.34 4.13 1urdA1 ALA 312 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1urdA1 GLN 313 H 0.00 0.10 -0.14 -0.55 8.47 7.88 1urdA1 GLN 313 HA -0.02 0.09 0.40 -0.75 4.36 4.07 1urdA1 GLN 313 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1urdA1 GLN 313 HB3 0.00 0.02 0.06 -0.04 2.02 2.05 1urdA1 GLN 313 HG2 -0.02 0.03 -0.22 -0.04 2.40 2.15 1urdA1 GLN 313 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.36 1urdA1 GLN 313 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1urdA1 GLN 313 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1urdA1 ALA 314 H -0.04 0.08 -0.32 -0.55 8.40 7.58 1urdA1 ALA 314 HA -0.30 0.04 0.39 -0.75 4.34 3.72 1urdA1 ALA 314 HB3 -0.13 0.11 -0.06 -0.04 1.41 1.29 1urdA1 GLN 315 H -0.05 0.64 -0.20 -0.55 8.47 8.32 1urdA1 GLN 315 HA 0.11 0.01 0.36 -0.75 4.36 4.08 1urdA1 GLN 315 HB2 0.04 0.04 0.15 -0.04 2.15 2.34 1urdA1 GLN 315 HB3 0.09 -0.08 0.07 -0.04 2.02 2.06 1urdA1 GLN 315 HG2 0.27 0.06 0.11 -0.04 2.40 2.80 1urdA1 GLN 315 HG3 0.16 0.15 -0.03 -0.04 2.39 2.62 1urdA1 GLN 315 HE21 0.20 -0.10 0.07 -0.04 6.97 7.10 1urdA1 GLN 315 HE22 0.19 0.38 0.14 -0.04 7.69 8.36 1urdA1 GLN 316 H -0.04 0.45 -0.31 -0.55 8.47 8.03 1urdA1 GLN 316 HA 0.06 0.02 0.46 -0.75 4.36 4.14 1urdA1 GLN 316 HB2 -0.01 0.16 0.17 -0.04 2.15 2.43 1urdA1 GLN 316 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1urdA1 GLN 316 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.33 1urdA1 GLN 316 HG3 -0.02 0.39 0.13 -0.04 2.39 2.85 1urdA1 GLN 316 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.83 1urdA1 GLN 316 HE22 -0.03 -0.03 -0.09 -0.04 7.69 7.51 1urdA1 MET 317 H -0.11 0.48 -0.19 -0.55 8.47 8.09 1urdA1 MET 317 HA 0.02 0.01 0.43 -0.75 4.52 4.23 1urdA1 MET 317 HB2 -0.29 0.21 0.21 -0.04 2.15 2.24 1urdA1 MET 317 HB3 -0.03 -0.08 -0.01 -0.04 2.03 1.88 1urdA1 MET 317 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.55 1urdA1 MET 317 HG3 -0.07 0.21 0.09 -0.04 2.56 2.75 1urdA1 MET 317 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1urdA1 TYR 318 H -0.23 0.63 -0.02 -0.55 8.29 8.11 1urdA1 TYR 318 HA 0.10 -0.03 0.34 -0.75 4.56 4.21 1urdA1 TYR 318 HB2 0.17 0.15 0.03 -0.04 3.06 3.36 1urdA1 TYR 318 HB3 0.17 -0.12 -0.02 -0.04 2.98 2.97 1urdA1 TYR 318 HD2 0.15 -0.04 -0.10 -0.04 7.15 7.13 1urdA1 TYR 318 HE2 0.15 0.06 -0.10 -0.04 6.85 6.93 1urdA1 PHE 319 H 0.29 0.51 -0.37 -0.55 8.34 8.22 1urdA1 PHE 319 HA 0.11 -0.05 0.47 -0.75 4.62 4.39 1urdA1 PHE 319 HB2 0.05 0.13 0.11 -0.04 3.15 3.41 1urdA1 PHE 319 HB3 0.03 0.09 0.16 -0.04 3.06 3.30 1urdA1 PHE 319 HD2 0.03 0.11 -0.30 -0.04 7.28 7.08 1urdA1 PHE 319 HE2 0.04 0.02 -0.19 -0.04 7.38 7.21 1urdA1 PHE 319 HZ 0.04 0.02 0.04 -0.04 7.32 7.38 1urdA1 ARG 320 H 0.15 0.55 -0.03 -0.55 8.46 8.58 1urdA1 ARG 320 HA -0.11 0.02 0.40 -0.75 4.34 3.89 1urdA1 ARG 320 HB2 0.09 0.01 0.15 -0.04 1.90 2.11 1urdA1 ARG 320 HB3 0.05 0.08 0.19 -0.04 1.80 2.08 1urdA1 ARG 320 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 1urdA1 ARG 320 HG3 0.02 -0.03 0.05 -0.04 1.67 1.68 1urdA1 ARG 320 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1urdA1 ARG 320 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1urdA1 ASP 321 H 0.05 0.46 -0.27 -0.55 8.40 8.10 1urdA1 ASP 321 HA 0.01 0.20 0.73 -0.75 4.63 4.81 1urdA1 ASP 321 HB2 0.10 0.01 -0.05 -0.04 2.71 2.73 1urdA1 ASP 321 HB3 0.06 -0.10 0.06 -0.04 2.70 2.67 1urdA1 SER 322 H -0.01 0.22 -0.10 -0.55 8.46 8.02 1urdA1 SER 322 HA 0.02 0.12 0.77 -0.75 4.49 4.65 1urdA1 SER 322 HB2 0.08 -0.01 0.15 -0.04 3.95 4.12 1urdA1 SER 322 HB3 0.08 -0.08 -0.16 -0.04 3.93 3.72 1urdA1 GLN 323 H -0.20 0.49 0.23 -0.55 8.47 8.44 1urdA1 GLN 323 HA -0.72 0.16 0.38 -0.75 4.36 3.42 1urdA1 GLN 323 HB2 0.03 0.18 0.18 -0.04 2.15 2.50 1urdA1 GLN 323 HB3 0.03 -0.12 0.22 -0.04 2.02 2.11 1urdA1 GLN 323 HG2 -0.09 -0.01 -0.30 -0.04 2.40 1.95 1urdA1 GLN 323 HG3 0.07 -0.03 -0.06 -0.04 2.39 2.33 1urdA1 GLN 323 HE21 -0.63 -0.07 -0.00 -0.04 6.97 6.23 1urdA1 GLN 323 HE22 -0.40 0.12 0.02 -0.04 7.69 7.39 1urdA1 GLN 324 H 0.12 0.10 -0.29 -0.55 8.47 7.85 1urdA1 GLN 324 HA 0.17 -0.00 0.41 -0.75 4.36 4.19 1urdA1 GLN 324 HB2 0.24 -0.01 -0.15 -0.04 2.15 2.19 1urdA1 GLN 324 HB3 0.19 0.02 -0.16 -0.04 2.02 2.03 1urdA1 GLN 324 HG2 0.14 0.05 -0.16 -0.04 2.40 2.40 1urdA1 GLN 324 HG3 0.15 -0.03 -0.10 -0.04 2.39 2.36 1urdA1 GLN 324 HE21 0.37 -0.07 -0.14 -0.04 6.97 7.08 1urdA1 GLN 324 HE22 0.20 0.08 -0.29 -0.04 7.69 7.64 1urdA1 ILE 325 H 0.13 0.14 0.21 -0.55 8.25 8.18 1urdA1 ILE 325 HA 0.11 0.12 0.45 -0.75 4.18 4.10 1urdA1 ILE 325 HB -0.24 0.17 0.22 -0.04 1.89 2.00 1urdA1 ILE 325 HG12 0.07 -0.03 0.13 -0.04 1.49 1.62 1urdA1 ILE 325 HG13 -0.27 -0.01 0.01 -0.04 1.21 0.89 1urdA1 ILE 325 HG23 -0.39 0.04 -0.08 -0.04 0.93 0.46 1urdA1 ILE 325 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.98 1urdA1 PRO 326 HA 0.11 0.15 0.54 -0.51 4.44 4.73 1urdA1 PRO 326 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.15 1urdA1 PRO 326 HB3 0.02 -0.04 0.07 -0.04 2.02 2.02 1urdA1 PRO 326 HG2 -0.20 0.02 -0.13 -0.04 2.03 1.67 1urdA1 PRO 326 HG3 0.03 0.16 -0.01 -0.04 2.03 2.17 1urdA1 PRO 326 HD2 -0.24 0.08 0.11 -0.04 3.68 3.59 1urdA1 PRO 326 HD3 -0.11 0.22 0.23 -0.04 3.65 3.95 1urdA1 ALA 327 H 0.14 0.45 0.07 -0.55 8.40 8.51 1urdA1 ALA 327 HA 0.15 0.08 0.37 -0.75 4.34 4.19 1urdA1 ALA 327 HB3 0.23 0.01 -0.37 -0.04 1.41 1.23 1urdA1 LEU 328 H 0.08 0.05 -0.08 -0.55 8.37 7.88 1urdA1 LEU 328 HA -0.25 0.26 0.59 -0.75 4.35 4.19 1urdA1 LEU 328 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.65 1urdA1 LEU 328 HB3 -0.12 -0.13 0.05 -0.04 1.64 1.40 1urdA1 LEU 328 HG 0.05 0.08 0.02 -0.04 1.64 1.75 1urdA1 LEU 328 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1urdA1 LEU 328 HD23 -0.45 0.03 0.03 -0.04 0.89 0.46 1urdA1 LEU 329 H -0.14 0.66 0.33 -0.55 8.37 8.68 1urdA1 LEU 329 HA 0.01 0.10 0.33 -0.75 4.35 4.04 1urdA1 LEU 329 HB2 -0.05 0.02 0.04 -0.04 1.64 1.60 1urdA1 LEU 329 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1urdA1 LEU 329 HG 0.01 0.05 -0.10 -0.04 1.64 1.55 1urdA1 LEU 329 HD13 0.02 0.03 -0.27 -0.04 0.93 0.67 1urdA1 LEU 329 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.88 1urdA1 SER 330 H -0.09 0.13 -0.13 -0.55 8.46 7.83 1urdA1 SER 330 HA -0.05 0.13 0.37 -0.75 4.49 4.19 1urdA1 SER 330 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 1urdA1 SER 330 HB3 -0.06 0.04 0.09 -0.04 3.93 3.95 1urdA1 VAL 331 H -0.08 0.17 -0.35 -0.55 8.24 7.44 1urdA1 VAL 331 HA -0.10 0.07 0.54 -0.75 4.13 3.89 1urdA1 VAL 331 HB -0.08 0.11 0.03 -0.04 2.12 2.14 1urdA1 VAL 331 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 1urdA1 VAL 331 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 1urdA1 GLN 332 H -0.12 0.36 -0.19 -0.55 8.47 7.98 1urdA1 GLN 332 HA -0.46 0.02 0.41 -0.75 4.36 3.58 1urdA1 GLN 332 HB2 -0.04 0.10 0.10 -0.04 2.15 2.26 1urdA1 GLN 332 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.80 1urdA1 GLN 332 HG2 -0.10 -0.04 -0.02 -0.04 2.40 2.20 1urdA1 GLN 332 HG3 -0.04 0.13 -0.19 -0.04 2.39 2.25 1urdA1 GLN 332 HE21 0.24 -0.14 -0.07 -0.04 6.97 6.95 1urdA1 GLN 332 HE22 0.07 0.58 -0.03 -0.04 7.69 8.27 1urdA1 ARG 333 H -0.13 0.28 -0.46 -0.55 8.46 7.60 1urdA1 ARG 333 HA -0.12 0.12 0.57 -0.75 4.34 4.16 1urdA1 ARG 333 HB2 -0.06 0.05 0.07 -0.04 1.90 1.92 1urdA1 ARG 333 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 1urdA1 ARG 333 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 1urdA1 ARG 333 HG3 -0.02 0.05 -0.06 -0.04 1.67 1.60 1urdA1 ARG 333 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1urdA1 ARG 333 HD3 -0.02 -0.04 -0.14 -0.04 3.22 2.98 1urdA1 SER 334 H -0.20 0.34 -0.60 -0.55 8.46 7.46 1urdA1 SER 334 HA -0.08 0.07 0.49 -0.75 4.49 4.22 1urdA1 SER 334 HB2 -0.08 -0.11 0.16 -0.04 3.95 3.88 1urdA1 SER 334 HB3 -0.11 0.07 0.19 -0.04 3.93 4.03 1urdA1 SER 335 H -0.05 0.13 0.18 -0.55 8.46 8.17 1urdA1 SER 335 HA -0.04 0.15 0.39 -0.75 4.49 4.24 1urdA1 SER 335 HB2 -0.00 0.06 0.03 -0.04 3.95 3.99 1urdA1 SER 335 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1urdA1 ALA 336 H -0.03 0.04 -0.10 -0.55 8.40 7.76 1urdA1 ALA 336 HA 0.08 0.11 0.37 -0.75 4.34 4.14 1urdA1 ALA 336 HB3 0.13 0.01 0.05 -0.04 1.41 1.55 1urdA1 VAL 337 H -0.28 0.08 -0.33 -0.55 8.24 7.16 1urdA1 VAL 337 HA -0.68 0.05 0.54 -0.75 4.13 3.29 1urdA1 VAL 337 HB -0.60 0.21 0.13 -0.04 2.12 1.82 1urdA1 VAL 337 HG13 -1.11 -0.03 -0.03 -0.04 0.97 -0.24 1urdA1 VAL 337 HG23 -1.16 -0.05 -0.02 -0.04 0.95 -0.32 1urdA1 GLN 338 H -0.24 0.58 -0.03 -0.55 8.47 8.23 1urdA1 GLN 338 HA 0.00 0.03 0.35 -0.75 4.36 3.99 1urdA1 GLN 338 HB2 -0.04 -0.00 0.04 -0.04 2.15 2.10 1urdA1 GLN 338 HB3 0.04 -0.06 0.00 -0.04 2.02 1.96 1urdA1 GLN 338 HG2 -0.19 0.19 0.01 -0.04 2.40 2.36 1urdA1 GLN 338 HG3 -0.04 -0.02 -0.08 -0.04 2.39 2.20 1urdA1 GLN 338 HE21 0.27 -0.10 -0.07 -0.04 6.97 7.03 1urdA1 GLN 338 HE22 -0.22 0.42 -0.00 -0.04 7.69 7.85 1urdA1 SER 339 H 0.02 0.28 -0.54 -0.55 8.46 7.67 1urdA1 SER 339 HA 0.08 0.13 0.67 -0.75 4.49 4.61 1urdA1 SER 339 HB2 0.05 -0.07 0.11 -0.04 3.95 3.99 1urdA1 SER 339 HB3 0.04 -0.04 0.05 -0.04 3.93 3.93 1urdA1 SER 340 H 0.16 0.41 -0.24 -0.55 8.46 8.23 1urdA1 SER 340 HA 0.13 0.19 0.66 -0.75 4.49 4.71 1urdA1 SER 340 HB2 0.28 -0.10 0.15 -0.04 3.95 4.25 1urdA1 SER 340 HB3 0.46 0.20 0.19 -0.04 3.93 4.74 1urdA1 PRO 341 HA 0.07 0.14 0.51 -0.51 4.44 4.65 1urdA1 PRO 341 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.31 1urdA1 PRO 341 HB3 -0.01 0.06 0.20 -0.04 2.02 2.22 1urdA1 PRO 341 HG2 -0.11 0.09 0.15 -0.04 2.03 2.12 1urdA1 PRO 341 HG3 -0.01 0.11 0.15 -0.04 2.03 2.23 1urdA1 PRO 341 HD2 0.04 0.04 0.27 -0.04 3.68 3.99 1urdA1 PRO 341 HD3 0.04 0.24 0.31 -0.04 3.65 4.21 1urdA1 THR 342 H 0.15 0.16 -0.07 -0.55 8.28 7.97 1urdA1 THR 342 HA 0.09 0.07 0.38 -0.75 4.39 4.19 1urdA1 THR 342 HB 0.28 0.02 0.10 -0.04 4.32 4.67 1urdA1 THR 342 HG23 0.19 0.04 -0.01 -0.04 1.22 1.40 1urdA1 PHE 343 H 0.36 0.15 -0.24 -0.55 8.34 8.05 1urdA1 PHE 343 HA 0.15 0.00 0.45 -0.75 4.62 4.47 1urdA1 PHE 343 HB2 0.04 -0.06 0.11 -0.04 3.15 3.20 1urdA1 PHE 343 HB3 0.08 0.27 0.09 -0.04 3.06 3.45 1urdA1 PHE 343 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 1urdA1 PHE 343 HE2 0.06 -0.02 -0.05 -0.04 7.38 7.33 1urdA1 PHE 343 HZ 0.09 -0.04 -0.07 -0.04 7.32 7.26 1urdA1 LYS 344 H 0.18 0.46 -0.22 -0.55 8.42 8.28 1urdA1 LYS 344 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1urdA1 LYS 344 HB2 0.10 0.11 0.09 -0.04 1.87 2.13 1urdA1 LYS 344 HB3 0.07 0.12 0.18 -0.04 1.79 2.12 1urdA1 LYS 344 HG2 0.03 -0.02 -0.16 -0.04 1.46 1.27 1urdA1 LYS 344 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1urdA1 LYS 344 HD2 0.05 0.02 -0.00 -0.04 1.69 1.72 1urdA1 LYS 344 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1urdA1 LYS 344 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1urdA1 LYS 344 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1urdA1 ALA 345 H 0.08 0.50 -0.20 -0.55 8.40 8.23 1urdA1 ALA 345 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1urdA1 ALA 345 HB3 0.06 0.04 -0.14 -0.04 1.41 1.33 1urdA1 PHE 346 H 0.18 0.48 -0.20 -0.55 8.34 8.24 1urdA1 PHE 346 HA 0.03 0.00 0.37 -0.75 4.62 4.27 1urdA1 PHE 346 HB2 0.08 0.01 0.13 -0.04 3.15 3.33 1urdA1 PHE 346 HB3 -0.14 0.14 0.24 -0.04 3.06 3.26 1urdA1 PHE 346 HD2 -0.12 0.02 -0.09 -0.04 7.28 7.05 1urdA1 PHE 346 HE2 0.13 -0.04 -0.19 -0.04 7.38 7.24 1urdA1 PHE 346 HZ 0.12 -0.05 -0.11 -0.04 7.32 7.23 1urdA1 VAL 347 H -0.22 0.78 -0.04 -0.55 8.24 8.21 1urdA1 VAL 347 HA -0.35 -0.04 0.39 -0.75 4.13 3.37 1urdA1 VAL 347 HB -0.19 -0.07 0.06 -0.04 2.12 1.87 1urdA1 VAL 347 HG13 -0.87 0.04 0.02 -0.04 0.97 0.12 1urdA1 VAL 347 HG23 -0.18 0.05 0.03 -0.04 0.95 0.81 1urdA1 GLU 348 H -0.09 0.40 -0.40 -0.55 8.60 7.96 1urdA1 GLU 348 HA -0.07 0.03 0.58 -0.75 4.29 4.08 1urdA1 GLU 348 HB2 -0.00 0.13 0.19 -0.04 2.09 2.37 1urdA1 GLU 348 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1urdA1 GLU 348 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 1urdA1 GLU 348 HG3 -0.03 0.18 0.08 -0.04 2.34 2.53 1urdA1 GLN 349 H -0.09 0.40 -0.17 -0.55 8.47 8.06 1urdA1 GLN 349 HA 0.15 0.18 0.89 -0.75 4.36 4.83 1urdA1 GLN 349 HB2 0.01 0.06 0.06 -0.04 2.15 2.23 1urdA1 GLN 349 HB3 0.09 -0.04 0.07 -0.04 2.02 2.09 1urdA1 GLN 349 HG2 0.11 0.01 -0.02 -0.04 2.40 2.46 1urdA1 GLN 349 HG3 0.08 0.26 0.05 -0.04 2.39 2.74 1urdA1 GLN 349 HE21 0.30 0.33 0.12 -0.04 6.97 7.68 1urdA1 GLN 349 HE22 0.17 0.02 -0.15 -0.04 7.69 7.69 1urdA1 LEU 350 H -0.31 0.43 -0.05 -0.55 8.37 7.90 1urdA1 LEU 350 HA -0.27 -0.01 0.30 -0.75 4.35 3.62 1urdA1 LEU 350 HB2 -0.73 0.15 0.09 -0.04 1.64 1.11 1urdA1 LEU 350 HB3 -0.29 0.03 0.06 -0.04 1.64 1.40 1urdA1 LEU 350 HG -0.16 -0.01 -0.13 -0.04 1.64 1.31 1urdA1 LEU 350 HD13 -0.32 -0.02 -0.03 -0.04 0.93 0.52 1urdA1 LEU 350 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 1urdA1 ARG 351 H -0.29 0.19 -0.32 -0.55 8.46 7.49 1urdA1 ARG 351 HA -0.22 0.02 0.40 -0.75 4.34 3.79 1urdA1 ARG 351 HB2 -0.40 0.03 0.06 -0.04 1.90 1.55 1urdA1 ARG 351 HB3 -0.84 0.05 -0.07 -0.04 1.80 0.90 1urdA1 ARG 351 HG2 -0.19 -0.05 0.04 -0.04 1.67 1.42 1urdA1 ARG 351 HG3 -0.26 -0.02 0.02 -0.04 1.67 1.37 1urdA1 ARG 351 HD2 -0.15 -0.06 0.04 -0.04 3.22 3.00 1urdA1 ARG 351 HD3 -0.28 0.03 0.02 -0.04 3.22 2.95 1urdA1 TYR 352 H -0.19 0.41 -0.32 -0.55 8.29 7.64 1urdA1 TYR 352 HA -0.06 0.11 0.75 -0.75 4.56 4.61 1urdA1 TYR 352 HB2 -0.08 0.10 0.08 -0.04 3.06 3.12 1urdA1 TYR 352 HB3 -0.07 0.00 0.03 -0.04 2.98 2.90 1urdA1 TYR 352 HD2 -0.11 0.04 0.04 -0.04 7.15 7.08 1urdA1 TYR 352 HE2 -0.27 0.03 0.04 -0.04 6.85 6.60 1urdA1 ALA 353 H -0.02 0.21 -0.18 -0.55 8.40 7.86 1urdA1 ALA 353 HA 0.07 0.30 0.38 -0.75 4.34 4.33 1urdA1 ALA 353 HB3 0.04 -0.04 -0.12 -0.04 1.41 1.24 1urdA1 VAL 354 H 0.13 0.39 0.11 -0.55 8.24 8.32 1urdA1 VAL 354 HA 0.11 0.21 0.80 -0.75 4.13 4.49 1urdA1 VAL 354 HB 0.18 -0.09 0.05 -0.04 2.12 2.21 1urdA1 VAL 354 HG13 0.17 0.01 -0.10 -0.04 0.97 1.00 1urdA1 VAL 354 HG23 0.16 0.05 -0.08 -0.04 0.95 1.04 1urdA1 PRO 355 HA 0.20 0.11 0.59 -0.51 4.44 4.83 1urdA1 PRO 355 HB2 0.07 0.09 -0.02 -0.04 2.28 2.38 1urdA1 PRO 355 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 1urdA1 PRO 355 HG2 0.08 -0.01 0.04 -0.04 2.03 2.10 1urdA1 PRO 355 HG3 0.04 0.00 0.04 -0.04 2.03 2.07 1urdA1 PRO 355 HD2 0.09 0.09 0.21 -0.04 3.68 4.02 1urdA1 PRO 355 HD3 0.07 0.20 0.13 -0.04 3.65 4.00 1urdA1 MET 356 H 0.28 0.36 0.33 -0.55 8.47 8.89 1urdA1 MET 356 HA -0.26 0.06 0.47 -0.75 4.52 4.03 1urdA1 MET 356 HB2 -0.24 -0.10 0.16 -0.04 2.15 1.93 1urdA1 MET 356 HB3 -0.26 0.08 0.05 -0.04 2.03 1.86 1urdA1 MET 356 HG2 -1.23 0.02 0.07 -0.04 2.63 1.45 1urdA1 MET 356 HG3 -0.06 0.09 0.04 -0.04 2.56 2.58 1urdA1 MET 356 HE3 -0.19 -0.03 0.03 -0.04 2.10 1.88 1urdA1 PRO 357 HA 0.06 0.11 0.51 -0.51 4.44 4.60 1urdA1 PRO 357 HB2 0.08 -0.04 0.05 -0.04 2.28 2.33 1urdA1 PRO 357 HB3 0.20 -0.01 0.10 -0.04 2.02 2.26 1urdA1 PRO 357 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 1urdA1 PRO 357 HG3 0.11 0.13 0.09 -0.04 2.03 2.31 1urdA1 PRO 357 HD2 -0.33 0.02 0.23 -0.04 3.68 3.56 1urdA1 PRO 357 HD3 -0.10 0.21 0.24 -0.04 3.65 3.97 1urdA1 ASN 358 H 0.01 0.13 0.19 -0.55 8.53 8.31 1urdA1 ASN 358 HA -0.09 0.25 1.09 -0.75 4.76 5.27 1urdA1 ASN 358 HB2 -0.03 0.01 0.16 -0.04 2.88 2.97 1urdA1 ASN 358 HB3 0.14 0.07 -0.09 -0.04 2.79 2.87 1urdA1 ASN 358 HD21 0.01 0.45 -0.01 -0.04 7.03 7.44 1urdA1 ASN 358 HD22 0.04 0.09 -0.09 -0.04 7.74 7.74 1urdA1 ILE 359 H -0.07 -0.02 0.01 -0.55 8.25 7.63 1urdA1 ILE 359 HA -0.11 0.18 0.53 -0.75 4.18 4.03 1urdA1 ILE 359 HB -0.19 0.03 0.11 -0.04 1.89 1.81 1urdA1 ILE 359 HG12 -0.15 -0.04 0.03 -0.04 1.49 1.29 1urdA1 ILE 359 HG13 -0.26 -0.20 -0.16 -0.04 1.21 0.54 1urdA1 ILE 359 HG23 -0.12 0.02 0.08 -0.04 0.93 0.87 1urdA1 ILE 359 HD13 -0.82 0.04 -0.07 -0.04 0.88 -0.01 1urdA1 PRO 360 HA -0.09 0.06 0.36 -0.51 4.44 4.26 1urdA1 PRO 360 HB2 -0.07 0.03 0.03 -0.04 2.28 2.23 1urdA1 PRO 360 HB3 -0.06 0.07 0.05 -0.04 2.02 2.03 1urdA1 PRO 360 HG2 -0.08 0.10 0.06 -0.04 2.03 2.08 1urdA1 PRO 360 HG3 -0.10 0.13 -0.18 -0.04 2.03 1.84 1urdA1 PRO 360 HD2 -0.11 0.09 0.20 -0.04 3.68 3.82 1urdA1 PRO 360 HD3 -0.10 0.17 0.24 -0.04 3.65 3.92 1urdA1 GLN 361 H -0.14 0.13 -0.29 -0.55 8.47 7.63 1urdA1 GLN 361 HA -0.03 0.08 0.36 -0.75 4.36 4.02 1urdA1 GLN 361 HB2 -0.36 -0.03 -0.04 -0.04 2.15 1.69 1urdA1 GLN 361 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1urdA1 GLN 361 HG2 -0.14 0.10 0.00 -0.04 2.40 2.32 1urdA1 GLN 361 HG3 -0.08 0.02 0.02 -0.04 2.39 2.30 1urdA1 GLN 361 HE21 -0.14 0.02 0.02 -0.04 6.97 6.83 1urdA1 GLN 361 HE22 -0.13 0.06 -0.01 -0.04 7.69 7.57 1urdA1 MET 362 H -0.05 0.59 -0.53 -0.55 8.47 7.93 1urdA1 MET 362 HA -0.08 0.03 0.37 -0.75 4.52 4.07 1urdA1 MET 362 HB2 -0.04 -0.05 -0.06 -0.04 2.15 1.96 1urdA1 MET 362 HB3 -0.12 0.12 -0.07 -0.04 2.03 1.91 1urdA1 MET 362 HG2 -0.31 0.24 0.02 -0.04 2.63 2.54 1urdA1 MET 362 HG3 -0.98 -0.11 -0.06 -0.04 2.56 1.37 1urdA1 MET 362 HE3 -1.59 -0.02 0.01 -0.04 2.10 0.46 1urdA1 GLN 363 H -0.03 0.56 -0.22 -0.55 8.47 8.23 1urdA1 GLN 363 HA 0.25 -0.01 0.45 -0.75 4.36 4.30 1urdA1 GLN 363 HB2 0.04 0.14 0.07 -0.04 2.15 2.36 1urdA1 GLN 363 HB3 0.12 -0.02 0.04 -0.04 2.02 2.12 1urdA1 GLN 363 HG2 -0.00 0.09 0.07 -0.04 2.40 2.52 1urdA1 GLN 363 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 1urdA1 GLN 363 HE21 0.21 -0.06 -0.02 -0.04 6.97 7.06 1urdA1 GLN 363 HE22 0.18 0.04 0.02 -0.04 7.69 7.89 1urdA1 ALA 364 H 0.00 0.29 -0.32 -0.55 8.40 7.82 1urdA1 ALA 364 HA 0.06 0.08 0.39 -0.75 4.34 4.11 1urdA1 ALA 364 HB3 0.02 0.07 0.07 -0.04 1.41 1.54 1urdA1 VAL 365 H -0.11 0.27 -0.36 -0.55 8.24 7.48 1urdA1 VAL 365 HA -0.06 0.09 0.46 -0.75 4.13 3.87 1urdA1 VAL 365 HB -0.59 0.18 0.18 -0.04 2.12 1.85 1urdA1 VAL 365 HG13 -0.30 -0.03 -0.10 -0.04 0.97 0.50 1urdA1 VAL 365 HG23 -0.34 0.04 -0.00 -0.04 0.95 0.60 1urdA1 TRP 366 H -0.11 0.47 -0.02 -0.55 7.97 7.76 1urdA1 TRP 366 HA 0.09 -0.05 0.41 -0.75 4.62 4.32 1urdA1 TRP 366 HB2 0.02 0.13 0.13 -0.04 3.23 3.47 1urdA1 TRP 366 HB3 0.03 -0.06 0.05 -0.04 3.23 3.21 1urdA1 TRP 366 HD1 -0.05 -0.02 -0.07 -0.04 7.22 7.04 1urdA1 TRP 366 HE1 -0.18 -0.01 -0.11 -0.04 10.20 9.85 1urdA1 TRP 366 HE3 0.09 -0.03 0.01 -0.04 7.59 7.62 1urdA1 TRP 366 HZ2 -0.34 0.01 -0.01 -0.04 7.44 7.07 1urdA1 TRP 366 HZ3 0.19 -0.13 -0.19 -0.04 7.13 6.97 1urdA1 TRP 366 HH2 -0.28 0.04 -0.03 -0.04 7.19 6.88 1urdA1 GLN 367 H 0.22 0.50 -0.31 -0.55 8.47 8.33 1urdA1 GLN 367 HA 0.15 0.02 0.49 -0.75 4.36 4.27 1urdA1 GLN 367 HB2 0.11 0.12 0.12 -0.04 2.15 2.46 1urdA1 GLN 367 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 1urdA1 GLN 367 HG2 0.11 -0.05 0.03 -0.04 2.40 2.44 1urdA1 GLN 367 HG3 0.16 -0.03 0.04 -0.04 2.39 2.52 1urdA1 GLN 367 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 1urdA1 GLN 367 HE22 0.12 -0.06 -0.02 -0.04 7.69 7.68 1urdA1 ALA 368 H 0.20 0.32 -0.45 -0.55 8.40 7.93 1urdA1 ALA 368 HA 0.12 0.16 0.88 -0.75 4.34 4.74 1urdA1 ALA 368 HB3 0.23 0.03 0.06 -0.04 1.41 1.69 1urdA1 MET 369 H 0.22 0.35 -0.17 -0.55 8.47 8.32 1urdA1 MET 369 HA -0.52 0.06 0.46 -0.75 4.52 3.76 1urdA1 MET 369 HB2 0.07 -0.10 0.21 -0.04 2.15 2.29 1urdA1 MET 369 HB3 0.32 0.15 0.19 -0.04 2.03 2.64 1urdA1 MET 369 HG2 0.21 0.52 0.18 -0.04 2.63 3.51 1urdA1 MET 369 HG3 0.11 -0.01 -0.15 -0.04 2.56 2.47 1urdA1 MET 369 HE3 0.10 0.04 0.08 -0.04 2.10 2.27 1urdA1 SER 370 H 0.02 0.25 -0.53 -0.55 8.46 7.64 1urdA1 SER 370 HA -0.02 0.05 0.41 -0.75 4.49 4.17 1urdA1 SER 370 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 1urdA1 SER 370 HB3 0.02 0.05 0.07 -0.04 3.93 4.03 1urdA1 ILE 371 H -0.16 0.41 -0.41 -0.55 8.25 7.54 1urdA1 ILE 371 HA -0.09 0.04 0.43 -0.75 4.18 3.80 1urdA1 ILE 371 HB -0.08 0.08 0.08 -0.04 1.89 1.93 1urdA1 ILE 371 HG12 -0.15 -0.08 -0.03 -0.04 1.49 1.19 1urdA1 ILE 371 HG13 -0.07 -0.03 0.06 -0.04 1.21 1.13 1urdA1 ILE 371 HG23 -0.45 0.03 -0.04 -0.04 0.93 0.43 1urdA1 ILE 371 HD13 -0.02 0.04 -0.00 -0.04 0.88 0.85 1urdA1 LEU 372 H -0.28 0.65 -0.24 -0.55 8.37 7.95 1urdA1 LEU 372 HA -0.28 0.01 0.39 -0.75 4.35 3.73 1urdA1 LEU 372 HB2 -0.10 0.20 0.18 -0.04 1.64 1.88 1urdA1 LEU 372 HB3 -0.07 -0.03 0.06 -0.04 1.64 1.56 1urdA1 LEU 372 HG -0.59 0.02 0.15 -0.04 1.64 1.19 1urdA1 LEU 372 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 1urdA1 LEU 372 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.44 1urdA1 GLN 373 H -0.08 0.36 -0.27 -0.55 8.47 7.94 1urdA1 GLN 373 HA -0.02 0.05 0.41 -0.75 4.36 4.05 1urdA1 GLN 373 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.20 1urdA1 GLN 373 HB3 -0.03 0.12 0.12 -0.04 2.02 2.20 1urdA1 GLN 373 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1urdA1 GLN 373 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 1urdA1 GLN 373 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 1urdA1 GLN 373 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1urdA1 ASN 374 H -0.06 0.25 -0.24 -0.55 8.53 7.93 1urdA1 ASN 374 HA -0.02 0.04 0.40 -0.75 4.76 4.42 1urdA1 ASN 374 HB2 -0.06 0.21 0.13 -0.04 2.88 3.12 1urdA1 ASN 374 HB3 -0.03 -0.07 -0.03 -0.04 2.79 2.62 1urdA1 ASN 374 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.97 1urdA1 ASN 374 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 1urdA1 ILE 375 H -0.09 0.38 -0.24 -0.55 8.25 7.76 1urdA1 ILE 375 HA -0.04 0.18 0.44 -0.75 4.18 4.01 1urdA1 ILE 375 HB -0.11 0.12 0.15 -0.04 1.89 2.01 1urdA1 ILE 375 HG12 -0.11 0.00 -0.13 -0.04 1.49 1.22 1urdA1 ILE 375 HG13 -0.17 0.15 0.00 -0.04 1.21 1.15 1urdA1 ILE 375 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1urdA1 ILE 375 HD13 -0.43 -0.04 -0.12 -0.04 0.88 0.25 1urdA1 ILE 376 H -0.02 0.55 -0.06 -0.55 8.25 8.18 1urdA1 ILE 376 HA 0.05 0.00 0.34 -0.75 4.18 3.81 1urdA1 ILE 376 HB 0.02 0.06 0.10 -0.04 1.89 2.03 1urdA1 ILE 376 HG12 0.09 -0.06 -0.18 -0.04 1.49 1.29 1urdA1 ILE 376 HG13 0.02 0.17 0.06 -0.04 1.21 1.42 1urdA1 ILE 376 HG23 0.07 -0.00 -0.11 -0.04 0.93 0.84 1urdA1 ILE 376 HD13 0.06 -0.02 -0.23 -0.04 0.88 0.65 1urdA1 ALA 377 H 0.00 0.32 -0.40 -0.55 8.40 7.78 1urdA1 ALA 377 HA 0.02 0.08 0.63 -0.75 4.34 4.32 1urdA1 ALA 377 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1urdA1 GLY 378 H 0.01 0.37 -0.39 -0.55 8.43 7.87 1urdA1 GLY 378 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1urdA1 GLY 378 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 1urdA1 LYS 379 H -0.01 0.34 -0.06 -0.55 8.42 8.13 1urdA1 LYS 379 HA -0.00 0.10 0.49 -0.75 4.32 4.15 1urdA1 LYS 379 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1urdA1 LYS 379 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1urdA1 LYS 379 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 1urdA1 LYS 379 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.35 1urdA1 LYS 379 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1urdA1 LYS 379 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1urdA1 LYS 379 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1urdA1 LYS 379 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 1urdA1 VAL 380 H -0.01 0.36 -0.11 -0.55 8.24 7.92 1urdA1 VAL 380 HA -0.01 0.14 0.71 -0.75 4.13 4.22 1urdA1 VAL 380 HB -0.02 -0.08 -0.02 -0.04 2.12 1.96 1urdA1 VAL 380 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1urdA1 VAL 380 HG23 -0.05 0.01 -0.32 -0.04 0.95 0.55 1urdA1 SER 381 H -0.01 0.08 0.09 -0.55 8.46 8.08 1urdA1 SER 381 HA 0.00 0.27 0.47 -0.75 4.49 4.47 1urdA1 SER 381 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 1urdA1 SER 381 HB3 0.00 0.13 0.12 -0.04 3.93 4.14 1urdA1 PRO 382 HA 0.03 0.11 0.43 -0.51 4.44 4.49 1urdA1 PRO 382 HB2 0.05 0.00 0.06 -0.04 2.28 2.35 1urdA1 PRO 382 HB3 0.11 0.05 -0.02 -0.04 2.02 2.13 1urdA1 PRO 382 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1urdA1 PRO 382 HG3 0.03 0.15 -0.00 -0.04 2.03 2.17 1urdA1 PRO 382 HD2 0.01 0.06 0.23 -0.04 3.68 3.93 1urdA1 PRO 382 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 1urdA1 GLU 383 H 0.03 0.15 -0.12 -0.55 8.60 8.10 1urdA1 GLU 383 HA 0.06 0.13 0.41 -0.75 4.29 4.13 1urdA1 GLU 383 HB2 0.01 -0.06 0.08 -0.04 2.09 2.09 1urdA1 GLU 383 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1urdA1 GLU 383 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1urdA1 GLU 383 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 1urdA1 GLN 384 H 0.01 0.05 -0.19 -0.55 8.47 7.79 1urdA1 GLN 384 HA 0.01 0.10 0.44 -0.75 4.36 4.16 1urdA1 GLN 384 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 1urdA1 GLN 384 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.04 1urdA1 GLN 384 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1urdA1 GLN 384 HG3 0.00 0.02 -0.11 -0.04 2.39 2.26 1urdA1 GLN 384 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1urdA1 GLN 384 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1urdA1 GLY 385 H -0.01 0.69 -0.21 -0.55 8.43 8.35 1urdA1 GLY 385 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 1urdA1 GLY 385 HA3 -0.09 0.12 0.20 -0.51 4.01 3.73 1urdA1 ALA 386 H 0.02 0.49 -0.31 -0.55 8.40 8.04 1urdA1 ALA 386 HA 0.09 0.03 0.43 -0.75 4.34 4.13 1urdA1 ALA 386 HB3 0.26 0.04 0.14 -0.04 1.41 1.80 1urdA1 LYS 387 H 0.05 0.45 -0.15 -0.55 8.42 8.21 1urdA1 LYS 387 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1urdA1 LYS 387 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1urdA1 LYS 387 HB3 0.02 0.09 0.19 -0.04 1.79 2.06 1urdA1 LYS 387 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 1urdA1 LYS 387 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1urdA1 LYS 387 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1urdA1 LYS 387 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1urdA1 LYS 387 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1urdA1 LYS 387 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1urdA1 ASP 388 H 0.03 0.59 -0.12 -0.55 8.40 8.36 1urdA1 ASP 388 HA 0.04 0.02 0.45 -0.75 4.63 4.38 1urdA1 ASP 388 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1urdA1 ASP 388 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 1urdA1 PHE 389 H 0.16 0.54 -0.24 -0.55 8.34 8.25 1urdA1 PHE 389 HA -0.03 0.03 0.43 -0.75 4.62 4.29 1urdA1 PHE 389 HB2 -0.11 0.08 0.12 -0.04 3.15 3.20 1urdA1 PHE 389 HB3 -0.05 0.17 0.18 -0.04 3.06 3.32 1urdA1 PHE 389 HD2 -0.02 0.06 0.02 -0.04 7.28 7.30 1urdA1 PHE 389 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 1urdA1 PHE 389 HZ 0.05 -0.05 -0.03 -0.04 7.32 7.25 1urdA1 VAL 390 H 0.04 0.55 -0.13 -0.55 8.24 8.14 1urdA1 VAL 390 HA -0.25 -0.00 0.39 -0.75 4.13 3.52 1urdA1 VAL 390 HB -0.03 0.14 0.10 -0.04 2.12 2.28 1urdA1 VAL 390 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1urdA1 VAL 390 HG23 -0.13 0.02 -0.11 -0.04 0.95 0.68 1urdA1 GLN 391 H 0.01 0.55 -0.11 -0.55 8.47 8.37 1urdA1 GLN 391 HA -0.00 0.01 0.42 -0.75 4.36 4.04 1urdA1 GLN 391 HB2 0.02 0.05 0.16 -0.04 2.15 2.35 1urdA1 GLN 391 HB3 0.01 -0.04 0.01 -0.04 2.02 1.97 1urdA1 GLN 391 HG2 0.01 -0.06 0.04 -0.04 2.40 2.34 1urdA1 GLN 391 HG3 0.01 0.35 0.09 -0.04 2.39 2.80 1urdA1 GLN 391 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1urdA1 GLN 391 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1urdA1 ASN 392 H 0.05 0.67 -0.18 -0.55 8.53 8.52 1urdA1 ASN 392 HA 0.04 0.01 0.41 -0.75 4.76 4.46 1urdA1 ASN 392 HB2 0.13 0.13 0.20 -0.04 2.88 3.30 1urdA1 ASN 392 HB3 0.08 -0.05 0.06 -0.04 2.79 2.84 1urdA1 ASN 392 HD21 0.04 -0.10 -0.02 -0.04 7.03 6.91 1urdA1 ASN 392 HD22 0.08 -0.01 0.00 -0.04 7.74 7.77 1urdA1 ILE 393 H -0.01 0.43 -0.19 -0.55 8.25 7.93 1urdA1 ILE 393 HA 0.01 0.06 0.38 -0.75 4.18 3.87 1urdA1 ILE 393 HB -0.14 0.12 0.17 -0.04 1.89 2.00 1urdA1 ILE 393 HG12 -0.11 -0.04 -0.08 -0.04 1.49 1.22 1urdA1 ILE 393 HG13 -0.15 0.25 0.07 -0.04 1.21 1.35 1urdA1 ILE 393 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.62 1urdA1 ILE 393 HD13 -0.72 -0.05 -0.06 -0.04 0.88 0.00 1urdA1 GLN 394 H -0.02 0.57 -0.14 -0.55 8.47 8.34 1urdA1 GLN 394 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 1urdA1 GLN 394 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 1urdA1 GLN 394 HB3 0.00 -0.08 0.10 -0.04 2.02 2.00 1urdA1 GLN 394 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1urdA1 GLN 394 HG3 -0.02 0.17 0.10 -0.04 2.39 2.59 1urdA1 GLN 394 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1urdA1 GLN 394 HE22 0.01 0.05 0.07 -0.04 7.69 7.77 1urdA1 LYS 395 H 0.01 0.33 -0.60 -0.55 8.42 7.61 1urdA1 LYS 395 HA 0.01 -0.03 0.45 -0.75 4.32 3.99 1urdA1 LYS 395 HB2 0.02 0.23 0.11 -0.04 1.87 2.19 1urdA1 LYS 395 HB3 0.02 -0.10 0.07 -0.04 1.79 1.73 1urdA1 LYS 395 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 1urdA1 LYS 395 HG3 0.02 0.27 0.11 -0.04 1.46 1.81 1urdA1 LYS 395 HD2 0.03 0.04 0.07 -0.04 1.69 1.78 1urdA1 LYS 395 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1urdA1 LYS 395 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 1urdA1 LYS 395 HE3 0.02 -0.00 -0.15 -0.04 2.99 2.82 1urdA1 GLY 396 H 0.01 0.43 -0.32 -0.55 8.43 8.01 1urdA1 GLY 396 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 1urdA1 GLY 396 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1urdA1 ILE 397 H 0.00 0.14 0.10 -0.55 8.25 7.94 1urdA1 ILE 397 HA 0.02 0.18 0.88 -0.75 4.18 4.52 1urdA1 ILE 397 HB 0.01 -0.08 0.02 -0.04 1.89 1.80 1urdA1 ILE 397 HG12 0.04 0.11 -0.09 -0.04 1.49 1.51 1urdA1 ILE 397 HG13 0.03 -0.08 -0.34 -0.04 1.21 0.78 1urdA1 ILE 397 HG23 0.03 0.04 -0.17 -0.04 0.93 0.78 1urdA1 ILE 397 HD13 0.04 -0.00 -0.23 -0.04 0.88 0.65 1urdA1 MET 398 H 0.02 0.14 0.07 -0.55 8.47 8.14 1urdA1 MET 398 HA 0.01 -0.02 0.38 -0.75 4.52 4.14 1urdA1 MET 398 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 1urdA1 MET 398 HB3 0.01 -0.02 0.11 -0.04 2.03 2.09 1urdA1 MET 398 HG2 0.01 0.29 -0.21 -0.04 2.63 2.68 1urdA1 MET 398 HG3 0.01 -0.06 0.02 -0.04 2.56 2.48 1urdA1 MET 398 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1urdA1 ALA 399 H 0.00 0.04 0.12 -0.55 8.40 8.01 1urdA1 ALA 399 HA 0.00 0.12 0.20 -0.75 4.34 3.90 1urdA1 ALA 399 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47