============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 1 1.040 4.721 15.938 4.150 -99.200 -91.000 TRP6 1 1.020 6.317 14.973 5.592 -99.200 -91.000 TYR 7 0.840 19.239 5.150 0.853 -99.200 -91.000 TYR 8 0.840 8.377 7.786 1.623 -99.200 -91.000 TYR 11 0.840 16.577 1.755 -2.855 -99.200 -91.000 TYR 13 0.840 7.665 -3.396 2.834 -99.200 -91.000 TYR 19 0.840 -3.543 2.036 3.189 -99.200 -91.000 TYR 22 0.840 -3.268 8.189 1.161 -99.200 -91.000 TRP 24 1.040 3.893 10.654 8.215 -99.200 -91.000 TRP6 24 1.020 5.306 9.643 6.604 -99.200 -91.000 TYR 44 0.840 25.074 9.046 21.374 -99.200 -91.000 HIS 46 0.900 22.681 7.125 10.408 -99.200 -91.000 TYR 57 0.840 22.112 3.981 33.974 -99.200 -91.000 PHE 59 1.000 18.497 1.042 33.191 -99.200 -91.000 TYR 64 0.840 23.749 8.673 33.873 -99.200 -91.000 HIS 72 0.900 17.164 -5.437 17.160 -99.200 -91.000 HIS 75 0.900 16.774 -1.998 10.485 -99.200 -91.000 TYR 122 0.840 16.246 6.197 32.435 -99.200 -91.000 HIS 140 0.900 2.748 -13.004 32.508 -99.200 -91.000 TYR 150 0.840 6.673 2.716 38.039 -99.200 -91.000 TRP 152 1.040 -2.104 0.643 30.994 -99.200 -91.000 TRP6 152 1.020 -2.199 0.943 28.646 -99.200 -91.000 TYR 167 0.840 4.735 -9.527 29.665 -99.200 -91.000 TYR 179 0.840 4.311 -9.148 -2.547 -99.200 -91.000 PHE 185 1.000 10.427 -12.611 9.568 -99.200 -91.000 TYR 188 0.840 1.580 -19.260 14.043 -99.200 -91.000 TRP 191 1.040 0.333 -15.262 21.330 -99.200 -91.000 TRP6 191 1.020 2.373 -14.075 21.060 -99.200 -91.000 TYR 210 0.840 21.006 5.564 5.713 -99.200 -91.000 TYR 212 0.840 16.969 -3.644 1.672 -99.200 -91.000 HIS 222 0.900 7.469 -0.463 10.109 -99.200 -91.000 TYR 257 0.840 -2.446 -18.164 10.772 -99.200 -91.000 PHE 258 1.000 -2.925 -11.124 11.307 -99.200 -91.000 TYR 260 0.840 -7.736 -5.865 18.800 -99.200 -91.000 TYR 266 0.840 -6.775 9.162 6.522 -99.200 -91.000 TYR 271 0.840 -11.390 4.839 17.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbiA1 TRP 1 HA 0.04 -0.11 0.15 -0.75 4.62 3.95 1dbiA1 TRP 1 HB2 0.13 0.04 -0.16 -0.04 3.23 3.20 1dbiA1 TRP 1 HB3 0.34 -0.03 -0.04 -0.04 3.23 3.45 1dbiA1 TRP 1 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.12 1dbiA1 TRP 1 HE1 -0.06 -0.01 -0.07 -0.04 10.20 10.01 1dbiA1 TRP 1 HE3 -0.09 0.01 -0.11 -0.04 7.59 7.36 1dbiA1 TRP 1 HZ2 -0.16 0.01 -0.07 -0.04 7.44 7.17 1dbiA1 TRP 1 HZ3 -1.23 0.02 -0.06 -0.04 7.13 5.82 1dbiA1 TRP 1 HH2 -0.37 -0.01 -0.16 -0.04 7.19 6.61 1dbiA1 THR 2 H -0.32 0.14 0.03 -0.55 8.28 7.58 1dbiA1 THR 2 HA -0.18 0.18 0.90 -0.75 4.39 4.53 1dbiA1 THR 2 HB -0.14 -0.05 0.12 -0.04 4.32 4.22 1dbiA1 THR 2 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1dbiA1 PRO 3 HA -0.93 0.16 0.61 -0.51 4.44 3.77 1dbiA1 PRO 3 HB2 -0.63 -0.30 0.08 -0.04 2.28 1.39 1dbiA1 PRO 3 HB3 -1.45 0.17 0.04 -0.04 2.02 0.73 1dbiA1 PRO 3 HG2 -1.16 -0.08 0.06 -0.04 2.03 0.80 1dbiA1 PRO 3 HG3 -0.94 0.13 0.04 -0.04 2.03 1.22 1dbiA1 PRO 3 HD2 -0.92 0.07 0.22 -0.04 3.68 3.01 1dbiA1 PRO 3 HD3 -0.60 0.35 -0.00 -0.04 3.65 3.36 1dbiA1 ASN 4 H -0.31 0.11 0.08 -0.55 8.53 7.86 1dbiA1 ASN 4 HA -0.14 0.28 0.59 -0.75 4.76 4.73 1dbiA1 ASN 4 HB2 -0.09 0.03 0.10 -0.04 2.88 2.88 1dbiA1 ASN 4 HB3 -0.13 0.10 0.01 -0.04 2.79 2.73 1dbiA1 ASN 4 HD21 -0.05 0.12 -0.10 -0.04 7.03 6.95 1dbiA1 ASN 4 HD22 -0.07 0.05 -0.03 -0.04 7.74 7.65 1dbiA1 ASP 5 H -0.23 0.04 -0.40 -0.55 8.40 7.26 1dbiA1 ASP 5 HA -0.12 -0.16 0.34 -0.75 4.63 3.94 1dbiA1 ASP 5 HB2 -0.05 -0.05 -0.15 -0.04 2.71 2.41 1dbiA1 ASP 5 HB3 -0.08 0.19 -0.59 -0.04 2.70 2.18 1dbiA1 THR 6 H -0.19 0.01 -0.25 -0.55 8.28 7.30 1dbiA1 THR 6 HA -0.14 0.14 0.29 -0.75 4.39 3.93 1dbiA1 THR 6 HB -0.85 -0.07 0.06 -0.04 4.32 3.42 1dbiA1 THR 6 HG23 -0.35 0.02 -0.03 -0.04 1.22 0.81 1dbiA1 TYR 7 H -0.22 0.64 -0.20 -0.55 8.29 7.96 1dbiA1 TYR 7 HA 0.21 0.17 0.50 -0.75 4.56 4.69 1dbiA1 TYR 7 HB2 -0.11 0.10 -0.20 -0.04 3.06 2.81 1dbiA1 TYR 7 HB3 -0.01 -0.05 -0.00 -0.04 2.98 2.88 1dbiA1 TYR 7 HD2 -0.37 0.01 -0.23 -0.04 7.15 6.52 1dbiA1 TYR 7 HE2 -0.66 0.01 -0.09 -0.04 6.85 6.07 1dbiA1 TYR 8 H 0.18 0.51 -0.33 -0.55 8.29 8.10 1dbiA1 TYR 8 HA 0.09 -0.02 0.54 -0.75 4.56 4.41 1dbiA1 TYR 8 HB2 0.00 -0.16 0.08 -0.04 3.06 2.94 1dbiA1 TYR 8 HB3 -0.02 0.19 0.11 -0.04 2.98 3.22 1dbiA1 TYR 8 HD2 0.05 -0.02 0.00 -0.04 7.15 7.14 1dbiA1 TYR 8 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.94 1dbiA1 GLN 9 H 0.14 0.22 -0.05 -0.55 8.47 8.23 1dbiA1 GLN 9 HA -0.18 0.12 0.33 -0.75 4.36 3.87 1dbiA1 GLY 10 H 0.01 0.04 -0.22 -0.55 8.43 7.71 1dbiA1 GLY 10 HA2 -0.19 0.25 0.91 -0.51 4.01 4.46 1dbiA1 GLY 10 HA3 -0.37 -0.03 0.26 -0.51 4.01 3.37 1dbiA1 TYR 11 H 0.09 0.19 -0.09 -0.55 8.29 7.93 1dbiA1 TYR 11 HA 0.09 0.24 1.11 -0.75 4.56 5.25 1dbiA1 TYR 11 HB2 0.02 0.13 0.08 -0.04 3.06 3.24 1dbiA1 TYR 11 HB3 0.00 -0.09 0.05 -0.04 2.98 2.90 1dbiA1 TYR 11 HD2 0.16 -0.01 -0.00 -0.04 7.15 7.26 1dbiA1 TYR 11 HE2 0.10 0.01 -0.05 -0.04 6.85 6.87 1dbiA1 GLN 12 H 0.06 0.32 0.23 -0.55 8.47 8.54 1dbiA1 GLN 12 HA 0.11 0.05 0.86 -0.75 4.36 4.63 1dbiA1 GLN 12 HB2 -0.06 0.18 0.23 -0.04 2.15 2.47 1dbiA1 GLN 12 HB3 0.05 -0.12 0.14 -0.04 2.02 2.05 1dbiA1 GLN 12 HG2 0.10 0.04 0.00 -0.04 2.40 2.50 1dbiA1 GLN 12 HG3 0.16 0.07 -0.09 -0.04 2.39 2.48 1dbiA1 GLN 12 HE21 0.19 0.49 0.13 -0.04 6.97 7.74 1dbiA1 GLN 12 HE22 0.11 -0.02 0.07 -0.04 7.69 7.80 1dbiA1 TYR 13 H -0.11 -0.18 0.30 -0.55 8.29 7.75 1dbiA1 TYR 13 HA -0.11 0.22 0.75 -0.75 4.56 4.66 1dbiA1 TYR 13 HB2 -0.11 0.01 0.09 -0.04 3.06 3.01 1dbiA1 TYR 13 HB3 -0.07 0.15 -0.14 -0.04 2.98 2.87 1dbiA1 TYR 13 HD2 -0.05 0.07 -0.08 -0.04 7.15 7.05 1dbiA1 TYR 13 HE2 -0.04 0.17 -0.12 -0.04 6.85 6.82 1dbiA1 GLY 14 H -0.45 -0.12 0.23 -0.55 8.43 7.54 1dbiA1 GLY 14 HA2 -0.49 0.06 0.48 -0.51 4.01 3.56 1dbiA1 GLY 14 HA3 -0.03 0.12 0.37 -0.51 4.01 3.96 1dbiA1 PRO 15 HA -0.01 0.14 0.41 -0.51 4.44 4.46 1dbiA1 PRO 15 HB2 0.21 0.03 -0.00 -0.04 2.28 2.48 1dbiA1 PRO 15 HB3 -0.04 0.13 -0.00 -0.04 2.02 2.06 1dbiA1 PRO 15 HG2 0.45 0.10 -0.04 -0.04 2.03 2.50 1dbiA1 PRO 15 HG3 0.27 0.14 -0.08 -0.04 2.03 2.32 1dbiA1 PRO 15 HD2 0.08 0.05 -0.02 -0.04 3.68 3.74 1dbiA1 PRO 15 HD3 0.12 0.07 0.14 -0.04 3.65 3.94 1dbiA1 GLN 16 H -0.06 0.15 -0.29 -0.55 8.47 7.72 1dbiA1 GLN 16 HA -0.08 -0.03 0.32 -0.75 4.36 3.82 1dbiA1 GLN 16 HB2 -0.07 0.09 0.19 -0.04 2.15 2.32 1dbiA1 GLN 16 HB3 -0.07 0.04 0.10 -0.04 2.02 2.04 1dbiA1 GLN 16 HG2 -0.14 0.08 0.03 -0.04 2.40 2.33 1dbiA1 GLN 16 HG3 -0.04 -0.06 -0.00 -0.04 2.39 2.25 1dbiA1 GLN 16 HE21 -0.67 0.23 -0.03 -0.04 6.97 6.45 1dbiA1 GLN 16 HE22 -0.52 -0.02 -0.01 -0.04 7.69 7.10 1dbiA1 ASN 17 H -0.10 0.71 0.01 -0.55 8.53 8.61 1dbiA1 ASN 17 HA -0.29 0.08 0.32 -0.75 4.76 4.11 1dbiA1 ASN 17 HB2 -0.01 0.10 0.11 -0.04 2.88 3.04 1dbiA1 ASN 17 HB3 -0.06 -0.03 0.11 -0.04 2.79 2.76 1dbiA1 ASN 17 HD21 -0.10 0.27 0.12 -0.04 7.03 7.28 1dbiA1 ASN 17 HD22 0.03 -0.09 -0.00 -0.04 7.74 7.64 1dbiA1 THR 18 H -0.17 0.22 -0.46 -0.55 8.28 7.32 1dbiA1 THR 18 HA -0.05 0.36 1.01 -0.75 4.39 4.96 1dbiA1 THR 18 HB 0.00 -0.13 0.10 -0.04 4.32 4.25 1dbiA1 THR 18 HG23 -0.09 0.01 0.03 -0.04 1.22 1.13 1dbiA1 TYR 19 H -0.34 0.41 -0.03 -0.55 8.29 7.79 1dbiA1 TYR 19 HA 0.10 0.12 0.43 -0.75 4.56 4.46 1dbiA1 TYR 19 HB2 0.04 -0.07 0.10 -0.04 3.06 3.09 1dbiA1 TYR 19 HB3 0.01 -0.03 0.23 -0.04 2.98 3.15 1dbiA1 TYR 19 HD2 -0.09 -0.00 -0.10 -0.04 7.15 6.92 1dbiA1 TYR 19 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 1dbiA1 THR 20 H -0.14 0.67 0.03 -0.55 8.28 8.29 1dbiA1 THR 20 HA -0.23 0.05 0.47 -0.75 4.39 3.93 1dbiA1 THR 20 HB -0.55 -0.07 0.12 -0.04 4.32 3.77 1dbiA1 THR 20 HG23 -0.55 0.02 0.07 -0.04 1.22 0.72 1dbiA1 ASP 21 H -0.31 0.08 -0.17 -0.55 8.40 7.45 1dbiA1 ASP 21 HA -0.31 0.18 0.43 -0.75 4.63 4.18 1dbiA1 ASP 21 HB2 0.10 0.31 0.09 -0.04 2.71 3.17 1dbiA1 ASP 21 HB3 0.04 -0.09 0.05 -0.04 2.70 2.66 1dbiA1 TYR 22 H 0.19 0.09 -0.41 -0.55 8.29 7.61 1dbiA1 TYR 22 HA 0.02 0.16 0.49 -0.75 4.56 4.48 1dbiA1 TYR 22 HB2 -0.00 0.12 0.15 -0.04 3.06 3.28 1dbiA1 TYR 22 HB3 -0.50 0.01 0.02 -0.04 2.98 2.47 1dbiA1 TYR 22 HD2 -0.08 -0.04 0.02 -0.04 7.15 7.00 1dbiA1 TYR 22 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.81 1dbiA1 ALA 23 H 0.10 0.15 -0.19 -0.55 8.40 7.92 1dbiA1 ALA 23 HA 0.34 0.05 0.38 -0.75 4.34 4.36 1dbiA1 ALA 23 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 1dbiA1 TRP 24 H 0.11 0.33 -0.26 -0.55 7.97 7.60 1dbiA1 TRP 24 HA 0.03 0.34 0.21 -0.75 4.62 4.45 1dbiA1 TRP 24 HB2 0.34 0.19 0.08 -0.04 3.23 3.80 1dbiA1 TRP 24 HB3 0.16 -0.10 0.03 -0.04 3.23 3.28 1dbiA1 TRP 24 HD1 0.08 0.15 0.10 -0.04 7.22 7.50 1dbiA1 TRP 24 HE1 0.12 0.41 0.08 -0.04 10.20 10.77 1dbiA1 TRP 24 HE3 0.33 0.33 0.02 -0.04 7.59 8.24 1dbiA1 TRP 24 HZ2 0.13 0.13 -0.06 -0.04 7.44 7.60 1dbiA1 TRP 24 HZ3 -0.20 -0.05 -0.00 -0.04 7.13 6.83 1dbiA1 TRP 24 HH2 0.11 -0.12 -0.11 -0.04 7.19 7.03 1dbiA1 ASP 25 H 0.26 0.31 -0.50 -0.55 8.40 7.92 1dbiA1 ASP 25 HA 0.10 0.03 0.44 -0.75 4.63 4.44 1dbiA1 ASP 25 HB2 0.17 0.12 0.03 -0.04 2.71 2.99 1dbiA1 ASP 25 HB3 0.11 -0.10 0.07 -0.04 2.70 2.75 1dbiA1 VAL 26 H 0.18 0.39 -0.20 -0.55 8.24 8.05 1dbiA1 VAL 26 HA 0.08 0.07 0.77 -0.75 4.13 4.29 1dbiA1 VAL 26 HB 0.12 0.15 0.20 -0.04 2.12 2.55 1dbiA1 VAL 26 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1dbiA1 VAL 26 HG23 0.20 -0.01 -0.05 -0.04 0.95 1.05 1dbiA1 THR 27 H 0.13 0.58 0.20 -0.55 8.28 8.65 1dbiA1 THR 27 HA 0.00 0.11 0.55 -0.75 4.39 4.30 1dbiA1 THR 27 HB 0.03 0.15 -0.06 -0.04 4.32 4.40 1dbiA1 THR 27 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 1dbiA1 LYS 28 H -0.05 0.21 0.14 -0.55 8.42 8.16 1dbiA1 LYS 28 HA 0.06 0.23 0.90 -0.75 4.32 4.75 1dbiA1 LYS 28 HB2 -0.27 0.03 0.05 -0.04 1.87 1.64 1dbiA1 LYS 28 HB3 -0.37 -0.10 0.16 -0.04 1.79 1.44 1dbiA1 LYS 28 HG2 -0.68 -0.03 0.01 -0.04 1.46 0.71 1dbiA1 LYS 28 HG3 -0.30 0.16 -0.26 -0.04 1.46 1.02 1dbiA1 LYS 28 HD2 -0.63 -0.02 -0.04 -0.04 1.69 0.96 1dbiA1 LYS 28 HD3 -1.35 -0.08 -0.04 -0.04 1.68 0.17 1dbiA1 LYS 28 HE2 -2.05 -0.11 -0.07 -0.04 2.99 0.73 1dbiA1 LYS 28 HE3 -1.81 0.00 -0.08 -0.04 2.99 1.05 1dbiA1 GLY 29 H 0.02 0.07 -0.04 -0.55 8.43 7.93 1dbiA1 GLY 29 HA2 0.02 0.13 0.29 -0.51 4.01 3.94 1dbiA1 GLY 29 HA3 0.02 0.05 0.47 -0.51 4.01 4.03 1dbiA1 SER 30 H -0.00 0.26 0.10 -0.55 8.46 8.27 1dbiA1 SER 30 HA -0.03 0.20 0.86 -0.75 4.49 4.77 1dbiA1 SER 30 HB2 -0.02 0.14 -0.05 -0.04 3.95 3.98 1dbiA1 SER 30 HB3 -0.01 0.03 0.04 -0.04 3.93 3.94 1dbiA1 SER 31 H -0.03 0.16 0.10 -0.55 8.46 8.14 1dbiA1 SER 31 HA -0.01 0.26 0.44 -0.75 4.49 4.43 1dbiA1 SER 31 HB2 -0.03 -0.06 0.16 -0.04 3.95 3.98 1dbiA1 SER 31 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 1dbiA1 GLY 32 H -0.02 -0.01 -0.33 -0.55 8.43 7.53 1dbiA1 GLY 32 HA2 -0.01 0.11 0.45 -0.51 4.01 4.05 1dbiA1 GLY 32 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 1dbiA1 GLN 33 H -0.01 0.34 -0.30 -0.55 8.47 7.96 1dbiA1 GLN 33 HA -0.01 0.24 0.99 -0.75 4.36 4.82 1dbiA1 GLN 33 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 1dbiA1 GLN 33 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.03 1dbiA1 GLN 33 HG2 -0.02 0.09 -0.05 -0.04 2.40 2.39 1dbiA1 GLN 33 HG3 -0.01 -0.15 -0.42 -0.04 2.39 1.77 1dbiA1 GLN 33 HE21 -0.01 0.49 -0.12 -0.04 6.97 7.29 1dbiA1 GLN 33 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.57 1dbiA1 GLU 34 H -0.00 0.13 0.23 -0.55 8.60 8.42 1dbiA1 GLU 34 HA 0.01 0.38 0.78 -0.75 4.29 4.70 1dbiA1 GLU 34 HB2 0.02 -0.10 -0.29 -0.04 2.09 1.67 1dbiA1 GLU 34 HB3 0.01 0.12 -0.31 -0.04 1.99 1.77 1dbiA1 GLU 34 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.23 1dbiA1 GLU 34 HG3 0.01 -0.14 -0.12 -0.04 2.34 2.04 1dbiA1 ILE 35 H 0.03 0.73 0.26 -0.55 8.25 8.71 1dbiA1 ILE 35 HA 0.03 0.24 0.91 -0.75 4.18 4.61 1dbiA1 ILE 35 HB 0.03 0.01 0.05 -0.04 1.89 1.94 1dbiA1 ILE 35 HG12 0.04 0.01 -0.17 -0.04 1.49 1.33 1dbiA1 ILE 35 HG13 0.03 -0.01 -0.25 -0.04 1.21 0.94 1dbiA1 ILE 35 HG23 0.04 -0.04 -0.35 -0.04 0.93 0.54 1dbiA1 ILE 35 HD13 0.04 -0.00 -0.24 -0.04 0.88 0.63 1dbiA1 ALA 36 H 0.05 0.73 0.32 -0.55 8.40 8.94 1dbiA1 ALA 36 HA 0.07 0.21 0.78 -0.75 4.34 4.65 1dbiA1 ALA 36 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 1dbiA1 VAL 37 H 0.08 0.60 0.23 -0.55 8.24 8.59 1dbiA1 VAL 37 HA 0.07 0.14 0.79 -0.75 4.13 4.38 1dbiA1 VAL 37 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 1dbiA1 VAL 37 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1dbiA1 VAL 37 HG23 0.04 0.05 -0.18 -0.04 0.95 0.81 1dbiA1 ILE 38 H 0.08 0.67 0.12 -0.55 8.25 8.57 1dbiA1 ILE 38 HA 0.10 0.28 0.78 -0.75 4.18 4.59 1dbiA1 ILE 38 HB 0.07 0.05 0.17 -0.04 1.89 2.13 1dbiA1 ILE 38 HG12 0.12 0.02 -0.14 -0.04 1.49 1.44 1dbiA1 ILE 38 HG13 0.09 0.06 -0.20 -0.04 1.21 1.12 1dbiA1 ILE 38 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 1dbiA1 ILE 38 HD13 0.06 -0.00 -0.27 -0.04 0.88 0.63 1dbiA1 ASP 39 H 0.09 0.57 0.29 -0.55 8.40 8.81 1dbiA1 ASP 39 HA 0.10 0.16 0.66 -0.75 4.63 4.79 1dbiA1 ASP 39 HB2 0.10 0.12 -0.56 -0.04 2.71 2.33 1dbiA1 ASP 39 HB3 0.11 -0.10 0.05 -0.04 2.70 2.72 1dbiA1 THR 40 H 0.13 0.11 0.17 -0.55 8.28 8.15 1dbiA1 THR 40 HA 0.05 0.36 0.50 -0.75 4.39 4.54 1dbiA1 THR 40 HB 0.04 0.04 0.21 -0.04 4.32 4.58 1dbiA1 THR 40 HG23 0.05 0.04 0.02 -0.04 1.22 1.29 1dbiA1 GLY 41 H 0.07 0.06 -0.47 -0.55 8.43 7.54 1dbiA1 GLY 41 HA2 0.06 0.13 0.07 -0.51 4.01 3.76 1dbiA1 GLY 41 HA3 0.04 0.28 0.38 -0.51 4.01 4.20 1dbiA1 VAL 42 H 0.10 0.78 0.17 -0.55 8.24 8.74 1dbiA1 VAL 42 HA 0.04 0.02 0.56 -0.75 4.13 3.99 1dbiA1 VAL 42 HB 0.12 0.05 -0.04 -0.04 2.12 2.21 1dbiA1 VAL 42 HG13 0.05 0.01 -0.27 -0.04 0.97 0.72 1dbiA1 VAL 42 HG23 0.06 0.03 -0.29 -0.04 0.95 0.72 1dbiA1 ASP 43 H -0.00 0.14 -0.00 -0.55 8.40 7.99 1dbiA1 ASP 43 HA -0.17 0.07 0.62 -0.75 4.63 4.39 1dbiA1 ASP 43 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 1dbiA1 ASP 43 HB3 0.00 0.07 0.11 -0.04 2.70 2.85 1dbiA1 TYR 44 H -0.29 0.33 0.15 -0.55 8.29 7.93 1dbiA1 TYR 44 HA 0.03 0.13 0.08 -0.75 4.56 4.05 1dbiA1 TYR 44 HB2 0.02 0.18 0.08 -0.04 3.06 3.30 1dbiA1 TYR 44 HB3 0.02 0.01 -0.06 -0.04 2.98 2.90 1dbiA1 TYR 44 HD2 0.02 0.10 -0.12 -0.04 7.15 7.10 1dbiA1 TYR 44 HE2 0.00 -0.05 -0.12 -0.04 6.85 6.65 1dbiA1 THR 45 H -0.22 -0.05 -0.43 -0.55 8.28 7.03 1dbiA1 THR 45 HA 0.03 0.28 0.82 -0.75 4.39 4.77 1dbiA1 THR 45 HB -0.05 0.07 0.11 -0.04 4.32 4.40 1dbiA1 THR 45 HG23 -0.26 -0.00 -0.04 -0.04 1.22 0.87 1dbiA1 HIS 46 H 0.07 0.33 -0.14 -0.55 8.41 8.12 1dbiA1 HIS 46 HA -0.06 0.08 0.56 -0.75 4.63 4.45 1dbiA1 HIS 46 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 1dbiA1 HIS 46 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 1dbiA1 HIS 46 HD2 -0.17 0.15 0.10 -0.04 6.97 7.01 1dbiA1 HIS 46 HE1 -0.24 0.03 -0.06 -0.04 7.75 7.44 1dbiA1 PRO 47 HA 0.03 0.14 0.42 -0.51 4.44 4.52 1dbiA1 PRO 47 HB2 0.03 -0.01 0.07 -0.04 2.28 2.34 1dbiA1 PRO 47 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 1dbiA1 PRO 47 HG2 -0.14 0.07 0.12 -0.04 2.03 2.04 1dbiA1 PRO 47 HG3 -0.08 0.12 0.12 -0.04 2.03 2.15 1dbiA1 PRO 47 HD2 -0.75 0.02 0.28 -0.04 3.68 3.18 1dbiA1 PRO 47 HD3 -0.23 0.28 0.33 -0.04 3.65 3.98 1dbiA1 ASP 48 H 0.62 0.06 -0.25 -0.55 8.40 8.28 1dbiA1 ASP 48 HA 0.10 0.26 0.67 -0.75 4.63 4.91 1dbiA1 ASP 48 HB2 0.34 -0.08 -0.01 -0.04 2.71 2.92 1dbiA1 ASP 48 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 1dbiA1 LEU 49 H 0.14 0.37 -0.38 -0.55 8.37 7.95 1dbiA1 LEU 49 HA 0.03 0.27 0.92 -0.75 4.35 4.81 1dbiA1 LEU 49 HB2 0.07 0.02 -0.05 -0.04 1.64 1.63 1dbiA1 LEU 49 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1dbiA1 LEU 49 HG -0.15 -0.12 -0.43 -0.04 1.64 0.90 1dbiA1 LEU 49 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.69 1dbiA1 LEU 49 HD23 -0.03 0.04 -0.19 -0.04 0.89 0.67 1dbiA1 ASP 50 H 0.08 0.32 0.08 -0.55 8.40 8.34 1dbiA1 ASP 50 HA 0.09 0.18 0.58 -0.75 4.63 4.73 1dbiA1 ASP 50 HB2 0.07 0.01 0.13 -0.04 2.71 2.87 1dbiA1 ASP 50 HB3 0.07 -0.03 -0.09 -0.04 2.70 2.61 1dbiA1 GLY 51 H 0.04 0.06 -0.31 -0.55 8.43 7.67 1dbiA1 GLY 51 HA2 0.02 0.17 0.67 -0.51 4.01 4.36 1dbiA1 GLY 51 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 1dbiA1 LYS 52 H 0.04 0.18 -0.37 -0.55 8.42 7.71 1dbiA1 LYS 52 HA 0.01 0.28 0.95 -0.75 4.32 4.81 1dbiA1 LYS 52 HB2 0.02 -0.08 0.04 -0.04 1.87 1.82 1dbiA1 LYS 52 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.72 1dbiA1 LYS 52 HG2 0.01 -0.25 -0.28 -0.04 1.46 0.90 1dbiA1 LYS 52 HG3 0.00 0.28 -0.11 -0.04 1.46 1.59 1dbiA1 LYS 52 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 1dbiA1 LYS 52 HD3 0.00 0.03 -0.17 -0.04 1.68 1.50 1dbiA1 LYS 52 HE2 -0.02 -0.02 -0.24 -0.04 2.99 2.67 1dbiA1 LYS 52 HE3 -0.01 -0.21 -0.12 -0.04 2.99 2.60 1dbiA1 VAL 53 H 0.05 0.29 0.13 -0.55 8.24 8.17 1dbiA1 VAL 53 HA 0.04 0.23 0.94 -0.75 4.13 4.58 1dbiA1 VAL 53 HB 0.13 -0.03 0.06 -0.04 2.12 2.24 1dbiA1 VAL 53 HG13 0.10 -0.04 -0.27 -0.04 0.97 0.72 1dbiA1 VAL 53 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 1dbiA1 ILE 54 H 0.03 0.86 0.46 -0.55 8.25 9.05 1dbiA1 ILE 54 HA -0.02 0.11 0.81 -0.75 4.18 4.33 1dbiA1 ILE 54 HB 0.02 0.01 0.15 -0.04 1.89 2.03 1dbiA1 ILE 54 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.41 1dbiA1 ILE 54 HG13 0.01 0.03 -0.24 -0.04 1.21 0.96 1dbiA1 ILE 54 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 1dbiA1 ILE 54 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1dbiA1 LYS 55 H -0.08 0.17 0.14 -0.55 8.42 8.10 1dbiA1 LYS 55 HA -0.02 -0.03 0.71 -0.75 4.32 4.23 1dbiA1 LYS 55 HB2 -0.10 -0.01 0.20 -0.04 1.87 1.92 1dbiA1 LYS 55 HB3 -0.07 0.16 0.06 -0.04 1.79 1.90 1dbiA1 LYS 55 HG2 -0.49 -0.08 -0.01 -0.04 1.46 0.84 1dbiA1 LYS 55 HG3 -0.49 0.04 0.04 -0.04 1.46 1.00 1dbiA1 LYS 55 HD2 -0.24 0.18 0.13 -0.04 1.69 1.72 1dbiA1 LYS 55 HD3 -1.05 -0.13 0.02 -0.04 1.68 0.48 1dbiA1 LYS 55 HE2 -0.29 -0.05 0.03 -0.04 2.99 2.63 1dbiA1 LYS 55 HE3 -0.52 0.04 0.04 -0.04 2.99 2.51 1dbiA1 GLY 56 H 0.09 0.41 0.29 -0.55 8.43 8.67 1dbiA1 GLY 56 HA2 0.31 0.17 0.78 -0.51 4.01 4.76 1dbiA1 GLY 56 HA3 0.34 -0.01 0.27 -0.51 4.01 4.09 1dbiA1 TYR 57 H -0.23 0.09 0.11 -0.55 8.29 7.71 1dbiA1 TYR 57 HA -0.40 0.15 0.48 -0.75 4.56 4.04 1dbiA1 TYR 57 HB2 -0.94 0.05 0.06 -0.04 3.06 2.18 1dbiA1 TYR 57 HB3 -1.41 -0.05 0.02 -0.04 2.98 1.50 1dbiA1 TYR 57 HD2 -2.11 -0.06 -0.24 -0.04 7.15 4.70 1dbiA1 TYR 57 HE2 -0.81 -0.03 -0.18 -0.04 6.85 5.80 1dbiA1 ASP 58 H -1.21 0.86 0.31 -0.55 8.40 7.81 1dbiA1 ASP 58 HA -0.22 0.04 0.83 -0.75 4.63 4.53 1dbiA1 ASP 58 HB2 -0.25 0.08 -0.30 -0.04 2.71 2.21 1dbiA1 ASP 58 HB3 -0.48 -0.10 0.10 -0.04 2.70 2.17 1dbiA1 PHE 59 H 0.07 0.71 0.16 -0.55 8.34 8.73 1dbiA1 PHE 59 HA 0.05 0.14 0.42 -0.75 4.62 4.47 1dbiA1 PHE 59 HB2 0.00 0.07 0.10 -0.04 3.15 3.29 1dbiA1 PHE 59 HB3 0.03 -0.06 0.07 -0.04 3.06 3.06 1dbiA1 PHE 59 HD2 0.03 0.04 -0.08 -0.04 7.28 7.22 1dbiA1 PHE 59 HE2 -0.17 0.03 -0.08 -0.04 7.38 7.12 1dbiA1 PHE 59 HZ -0.28 0.05 -0.10 -0.04 7.32 6.95 1dbiA1 VAL 60 H -0.00 0.12 -0.21 -0.55 8.24 7.60 1dbiA1 VAL 60 HA 0.04 0.09 0.48 -0.75 4.13 3.98 1dbiA1 VAL 60 HB -0.02 -0.03 -0.05 -0.04 2.12 1.98 1dbiA1 VAL 60 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1dbiA1 VAL 60 HG23 0.03 0.04 -0.46 -0.04 0.95 0.52 1dbiA1 ASP 61 H -0.10 0.03 -0.15 -0.55 8.40 7.62 1dbiA1 ASP 61 HA -0.04 0.26 0.76 -0.75 4.63 4.85 1dbiA1 ASP 61 HB2 -0.10 -0.04 -0.01 -0.04 2.71 2.52 1dbiA1 ASP 61 HB3 -0.07 0.06 0.06 -0.04 2.70 2.71 1dbiA1 ASN 62 H -0.18 0.06 -0.36 -0.55 8.53 7.50 1dbiA1 ASN 62 HA -0.31 0.14 0.39 -0.75 4.76 4.23 1dbiA1 ASN 62 HB2 -0.03 0.08 -0.17 -0.04 2.88 2.72 1dbiA1 ASN 62 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 1dbiA1 ASN 62 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 1dbiA1 ASN 62 HD22 0.01 0.00 -0.21 -0.04 7.74 7.50 1dbiA1 ASP 63 H -0.63 0.19 0.10 -0.55 8.40 7.51 1dbiA1 ASP 63 HA -0.28 0.26 0.72 -0.75 4.63 4.57 1dbiA1 ASP 63 HB2 -0.10 -0.12 0.15 -0.04 2.71 2.61 1dbiA1 ASP 63 HB3 -0.12 0.20 -0.08 -0.04 2.70 2.65 1dbiA1 TYR 64 H -0.02 0.22 0.08 -0.55 8.29 8.02 1dbiA1 TYR 64 HA -0.19 0.15 0.67 -0.75 4.56 4.44 1dbiA1 TYR 64 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.03 1dbiA1 TYR 64 HB3 -0.03 0.08 0.14 -0.04 2.98 3.14 1dbiA1 TYR 64 HD2 0.06 0.03 -0.08 -0.04 7.15 7.11 1dbiA1 TYR 64 HE2 0.10 0.02 -0.07 -0.04 6.85 6.87 1dbiA1 ASP 65 H -0.13 0.04 -0.35 -0.55 8.40 7.41 1dbiA1 ASP 65 HA 0.03 0.28 0.81 -0.75 4.63 5.00 1dbiA1 ASP 65 HB2 0.04 0.06 -0.02 -0.04 2.71 2.75 1dbiA1 ASP 65 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.77 1dbiA1 PRO 66 HA -0.02 0.09 0.48 -0.51 4.44 4.48 1dbiA1 PRO 66 HB2 0.06 -0.17 -0.04 -0.04 2.28 2.09 1dbiA1 PRO 66 HB3 -0.02 0.11 -0.24 -0.04 2.02 1.82 1dbiA1 PRO 66 HG2 0.10 -0.06 -0.03 -0.04 2.03 1.99 1dbiA1 PRO 66 HG3 0.03 0.14 0.10 -0.04 2.03 2.26 1dbiA1 PRO 66 HD2 -0.01 0.08 0.06 -0.04 3.68 3.77 1dbiA1 PRO 66 HD3 -0.02 0.39 -0.30 -0.04 3.65 3.68 1dbiA1 MET 67 H 0.11 0.26 -0.52 -0.55 8.47 7.77 1dbiA1 MET 67 HA 0.03 0.10 0.47 -0.75 4.52 4.36 1dbiA1 MET 67 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 1dbiA1 MET 67 HB3 0.02 0.05 0.02 -0.04 2.03 2.07 1dbiA1 MET 67 HG2 -0.09 0.03 -0.07 -0.04 2.63 2.47 1dbiA1 MET 67 HG3 -0.05 0.04 -0.34 -0.04 2.56 2.16 1dbiA1 MET 67 HE3 -0.51 0.01 -0.01 -0.04 2.10 1.56 1dbiA1 ASP 68 H -0.03 0.09 -0.22 -0.55 8.40 7.69 1dbiA1 ASP 68 HA 0.02 0.37 0.66 -0.75 4.63 4.92 1dbiA1 ASP 68 HB2 0.02 0.01 -0.78 -0.04 2.71 1.93 1dbiA1 ASP 68 HB3 -0.01 -0.01 -0.15 -0.04 2.70 2.49 1dbiA1 LEU 69 H 0.01 0.21 0.19 -0.55 8.37 8.23 1dbiA1 LEU 69 HA -0.01 0.22 0.80 -0.75 4.35 4.60 1dbiA1 LEU 69 HB2 -0.00 -0.00 0.02 -0.04 1.64 1.62 1dbiA1 LEU 69 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1dbiA1 LEU 69 HG -0.01 0.06 -0.21 -0.04 1.64 1.44 1dbiA1 LEU 69 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1dbiA1 LEU 69 HD23 -0.02 0.04 -0.24 -0.04 0.89 0.63 1dbiA1 ASN 70 H 0.02 -0.10 0.08 -0.55 8.53 7.98 1dbiA1 ASN 70 HA 0.01 0.33 0.80 -0.75 4.76 5.14 1dbiA1 ASN 70 HB2 0.02 0.15 0.09 -0.04 2.88 3.10 1dbiA1 ASN 70 HB3 0.05 -0.28 0.15 -0.04 2.79 2.67 1dbiA1 ASN 70 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1dbiA1 ASN 70 HD22 0.00 0.29 0.12 -0.04 7.74 8.11 1dbiA1 ASN 71 H 0.04 -0.07 -0.01 -0.55 8.53 7.95 1dbiA1 ASN 71 HA 0.02 -0.07 0.20 -0.75 4.76 4.16 1dbiA1 ASN 71 HB2 0.03 0.17 0.23 -0.04 2.88 3.26 1dbiA1 ASN 71 HB3 0.03 0.03 0.02 -0.04 2.79 2.83 1dbiA1 ASN 71 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 1dbiA1 ASN 71 HD22 0.01 0.03 0.04 -0.04 7.74 7.79 1dbiA1 HIS 72 H 0.13 0.16 -0.07 -0.55 8.41 8.09 1dbiA1 HIS 72 HA 0.01 0.19 0.35 -0.75 4.63 4.43 1dbiA1 HIS 72 HB2 -0.00 0.12 0.06 -0.04 3.26 3.40 1dbiA1 HIS 72 HB3 0.02 -0.12 0.12 -0.04 3.20 3.17 1dbiA1 HIS 72 HD2 -0.04 0.05 -0.03 -0.04 6.97 6.91 1dbiA1 HIS 72 HE1 0.04 0.02 -0.01 -0.04 7.75 7.77 1dbiA1 GLY 73 H 0.13 0.02 -0.01 -0.55 8.43 8.02 1dbiA1 GLY 73 HA2 0.04 0.11 0.40 -0.51 4.01 4.04 1dbiA1 GLY 73 HA3 0.07 0.23 0.35 -0.51 4.01 4.16 1dbiA1 THR 74 H 0.02 -0.01 -0.41 -0.55 8.28 7.33 1dbiA1 THR 74 HA -0.01 0.05 0.41 -0.75 4.39 4.08 1dbiA1 THR 74 HB -0.00 0.19 -0.01 -0.04 4.32 4.46 1dbiA1 THR 74 HG23 -0.08 0.06 -0.36 -0.04 1.22 0.80 1dbiA1 HIS 75 H 0.05 0.24 -0.19 -0.55 8.41 7.96 1dbiA1 HIS 75 HA -0.08 0.13 0.41 -0.75 4.63 4.34 1dbiA1 HIS 75 HB2 -0.06 0.08 0.04 -0.04 3.26 3.28 1dbiA1 HIS 75 HB3 -0.15 0.04 0.09 -0.04 3.20 3.13 1dbiA1 HIS 75 HD2 -0.02 -0.00 -0.27 -0.04 6.97 6.63 1dbiA1 HIS 75 HE1 0.03 -0.00 -0.16 -0.04 7.75 7.58 1dbiA1 VAL 76 H -0.06 0.36 -0.12 -0.55 8.24 7.87 1dbiA1 VAL 76 HA -0.02 0.10 0.30 -0.75 4.13 3.75 1dbiA1 VAL 76 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 1dbiA1 VAL 76 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1dbiA1 VAL 76 HG23 -0.25 0.08 -0.01 -0.04 0.95 0.74 1dbiA1 ALA 77 H -0.03 0.30 -0.36 -0.55 8.40 7.76 1dbiA1 ALA 77 HA -0.01 0.05 0.17 -0.75 4.34 3.80 1dbiA1 ALA 77 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1dbiA1 GLY 78 H -0.09 0.38 -0.30 -0.55 8.43 7.88 1dbiA1 GLY 78 HA2 -0.07 0.05 0.20 -0.51 4.01 3.69 1dbiA1 GLY 78 HA3 -0.13 -0.07 0.31 -0.51 4.01 3.61 1dbiA1 ILE 79 H -0.14 0.36 -0.26 -0.55 8.25 7.66 1dbiA1 ILE 79 HA -0.13 0.05 0.23 -0.75 4.18 3.58 1dbiA1 ILE 79 HB -0.14 0.13 0.12 -0.04 1.89 1.96 1dbiA1 ILE 79 HG12 -0.16 -0.03 -0.04 -0.04 1.49 1.22 1dbiA1 ILE 79 HG13 -0.24 0.09 0.03 -0.04 1.21 1.05 1dbiA1 ILE 79 HG23 -0.61 0.02 -0.23 -0.04 0.93 0.08 1dbiA1 ILE 79 HD13 0.05 0.01 -0.07 -0.04 0.88 0.84 1dbiA1 ALA 80 H -0.06 0.37 -0.20 -0.55 8.40 7.96 1dbiA1 ALA 80 HA -0.02 0.12 0.32 -0.75 4.34 4.01 1dbiA1 ALA 80 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 1dbiA1 ALA 81 H -0.01 0.46 -0.13 -0.55 8.40 8.17 1dbiA1 ALA 81 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 1dbiA1 ALA 81 HB3 0.02 0.06 -0.16 -0.04 1.41 1.29 1dbiA1 ALA 82 H -0.00 0.28 0.05 -0.55 8.40 8.18 1dbiA1 ALA 82 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1dbiA1 ALA 82 HB3 -0.01 -0.06 -0.01 -0.04 1.41 1.29 1dbiA1 GLU 83 H 0.01 0.50 0.25 -0.55 8.60 8.82 1dbiA1 GLU 83 HA -0.01 0.17 0.49 -0.75 4.29 4.19 1dbiA1 GLU 83 HB2 0.02 -0.12 0.17 -0.04 2.09 2.12 1dbiA1 GLU 83 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 1dbiA1 GLU 83 HG2 0.01 0.13 -0.08 -0.04 2.34 2.36 1dbiA1 GLU 83 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 1dbiA1 THR 84 H -0.04 0.34 0.24 -0.55 8.28 8.28 1dbiA1 THR 84 HA -0.10 0.04 0.85 -0.75 4.39 4.42 1dbiA1 THR 84 HB -0.08 0.10 0.16 -0.04 4.32 4.46 1dbiA1 THR 84 HG23 -0.34 -0.02 0.03 -0.04 1.22 0.86 1dbiA1 ASN 85 H -0.19 0.03 0.10 -0.55 8.53 7.93 1dbiA1 ASN 85 HA -0.19 -0.28 0.29 -0.75 4.76 3.83 1dbiA1 ASN 85 HB2 -0.02 0.01 -0.12 -0.04 2.88 2.70 1dbiA1 ASN 85 HB3 0.13 0.26 0.08 -0.04 2.79 3.22 1dbiA1 ASN 85 HD21 0.08 0.01 0.04 -0.04 7.03 7.12 1dbiA1 ASN 85 HD22 0.17 0.09 0.06 -0.04 7.74 8.01 1dbiA1 ASN 86 H -0.07 0.05 -0.28 -0.55 8.53 7.68 1dbiA1 ASN 86 HA -0.03 0.34 0.94 -0.75 4.76 5.26 1dbiA1 ASN 86 HB2 -0.01 0.03 0.04 -0.04 2.88 2.89 1dbiA1 ASN 86 HB3 -0.02 0.12 -0.28 -0.04 2.79 2.57 1dbiA1 ASN 86 HD21 0.03 -0.05 -0.09 -0.04 7.03 6.88 1dbiA1 ASN 86 HD22 0.01 0.05 -0.05 -0.04 7.74 7.70 1dbiA1 ALA 87 H -0.08 -0.05 -0.33 -0.55 8.40 7.39 1dbiA1 ALA 87 HA -0.09 0.21 0.19 -0.75 4.34 3.90 1dbiA1 ALA 87 HB3 -0.05 0.06 -0.08 -0.04 1.41 1.29 1dbiA1 THR 88 H -0.09 0.09 -0.26 -0.55 8.28 7.47 1dbiA1 THR 88 HA -0.13 0.10 0.69 -0.75 4.39 4.30 1dbiA1 THR 88 HB -0.00 0.00 -0.16 -0.04 4.32 4.12 1dbiA1 THR 88 HG23 0.09 -0.02 -0.19 -0.04 1.22 1.05 1dbiA1 GLY 89 H -0.34 0.18 0.06 -0.55 8.43 7.78 1dbiA1 GLY 89 HA2 -0.91 0.05 0.27 -0.51 4.01 2.91 1dbiA1 GLY 89 HA3 -0.15 0.05 0.33 -0.51 4.01 3.72 1dbiA1 ILE 90 H 0.02 0.24 0.18 -0.55 8.25 8.15 1dbiA1 ILE 90 HA 0.06 0.06 0.81 -0.75 4.18 4.36 1dbiA1 ILE 90 HB 0.08 0.14 -0.03 -0.04 1.89 2.04 1dbiA1 ILE 90 HG12 0.10 -0.17 -0.09 -0.04 1.49 1.29 1dbiA1 ILE 90 HG13 0.04 0.09 -0.31 -0.04 1.21 0.98 1dbiA1 ILE 90 HG23 0.06 0.00 -0.38 -0.04 0.93 0.57 1dbiA1 ILE 90 HD13 -0.02 0.05 -0.20 -0.04 0.88 0.66 1dbiA1 ALA 91 H 0.16 0.11 0.12 -0.55 8.40 8.24 1dbiA1 ALA 91 HA -0.08 0.10 0.73 -0.75 4.34 4.33 1dbiA1 ALA 91 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1dbiA1 GLY 92 H -0.02 0.22 -0.03 -0.55 8.43 8.05 1dbiA1 GLY 92 HA2 0.06 0.23 0.57 -0.51 4.01 4.36 1dbiA1 GLY 92 HA3 0.03 0.05 0.13 -0.51 4.01 3.70 1dbiA1 MET 93 H 0.10 0.49 0.01 -0.55 8.47 8.52 1dbiA1 MET 93 HA 0.52 -0.03 0.38 -0.75 4.52 4.63 1dbiA1 MET 93 HB2 0.09 0.12 0.26 -0.04 2.15 2.57 1dbiA1 MET 93 HB3 0.18 -0.09 0.05 -0.04 2.03 2.13 1dbiA1 MET 93 HG2 0.08 0.06 0.03 -0.04 2.63 2.76 1dbiA1 MET 93 HG3 -0.01 -0.10 0.03 -0.04 2.56 2.44 1dbiA1 MET 93 HE3 0.11 0.03 0.04 -0.04 2.10 2.24 1dbiA1 ALA 94 H 0.12 0.45 -0.07 -0.55 8.40 8.36 1dbiA1 ALA 94 HA 0.20 0.15 0.73 -0.75 4.34 4.67 1dbiA1 ALA 94 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1dbiA1 PRO 95 HA -0.09 0.08 0.30 -0.51 4.44 4.23 1dbiA1 PRO 95 HB2 -0.30 0.07 0.10 -0.04 2.28 2.10 1dbiA1 PRO 95 HB3 -0.21 -0.12 0.08 -0.04 2.02 1.73 1dbiA1 PRO 95 HG2 -1.11 0.01 0.06 -0.04 2.03 0.96 1dbiA1 PRO 95 HG3 -0.75 0.05 -0.02 -0.04 2.03 1.27 1dbiA1 PRO 95 HD2 -0.03 0.10 0.14 -0.04 3.68 3.84 1dbiA1 PRO 95 HD3 0.27 0.35 -0.36 -0.04 3.65 3.87 1dbiA1 ASN 96 H -0.06 0.49 -0.10 -0.55 8.53 8.31 1dbiA1 ASN 96 HA -0.06 0.17 0.59 -0.75 4.76 4.71 1dbiA1 ASN 96 HB2 -0.05 -0.04 -0.65 -0.04 2.88 2.09 1dbiA1 ASN 96 HB3 -0.05 -0.20 -0.23 -0.04 2.79 2.28 1dbiA1 ASN 96 HD21 -0.16 -0.07 -0.08 -0.04 7.03 6.68 1dbiA1 ASN 96 HD22 -0.09 0.42 -0.15 -0.04 7.74 7.89 1dbiA1 THR 97 H -0.01 0.07 -0.29 -0.55 8.28 7.50 1dbiA1 THR 97 HA -0.00 0.20 0.30 -0.75 4.39 4.13 1dbiA1 THR 97 HB 0.02 0.07 -0.00 -0.04 4.32 4.37 1dbiA1 THR 97 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 1dbiA1 ARG 98 H 0.00 0.45 0.31 -0.55 8.46 8.67 1dbiA1 ARG 98 HA 0.01 0.19 0.87 -0.75 4.34 4.66 1dbiA1 ARG 98 HB2 0.01 0.10 0.15 -0.04 1.90 2.11 1dbiA1 ARG 98 HB3 0.01 -0.05 0.15 -0.04 1.80 1.86 1dbiA1 ARG 98 HG2 0.01 0.04 0.16 -0.04 1.67 1.83 1dbiA1 ARG 98 HG3 -0.00 0.01 0.10 -0.04 1.67 1.74 1dbiA1 ARG 98 HD2 -0.00 0.23 0.11 -0.04 3.22 3.52 1dbiA1 ARG 98 HD3 0.00 -0.11 -0.01 -0.04 3.22 3.06 1dbiA1 ILE 99 H 0.02 0.71 0.30 -0.55 8.25 8.74 1dbiA1 ILE 99 HA 0.03 0.21 0.98 -0.75 4.18 4.65 1dbiA1 ILE 99 HB 0.04 -0.05 -0.03 -0.04 1.89 1.80 1dbiA1 ILE 99 HG12 0.02 -0.04 -0.14 -0.04 1.49 1.29 1dbiA1 ILE 99 HG13 0.02 0.16 -0.42 -0.04 1.21 0.93 1dbiA1 ILE 99 HG23 0.05 -0.05 -0.25 -0.04 0.93 0.63 1dbiA1 ILE 99 HD13 0.01 -0.04 -0.23 -0.04 0.88 0.59 1dbiA1 LEU 100 H 0.05 0.60 0.04 -0.55 8.37 8.51 1dbiA1 LEU 100 HA 0.06 0.28 0.87 -0.75 4.35 4.81 1dbiA1 LEU 100 HB2 0.04 0.08 -0.12 -0.04 1.64 1.60 1dbiA1 LEU 100 HB3 0.07 -0.11 -0.01 -0.04 1.64 1.54 1dbiA1 LEU 100 HG 0.16 -0.09 -0.33 -0.04 1.64 1.34 1dbiA1 LEU 100 HD13 0.10 0.04 -0.20 -0.04 0.93 0.84 1dbiA1 LEU 100 HD23 0.04 0.00 -0.09 -0.04 0.89 0.79 1dbiA1 ALA 101 H 0.08 0.72 0.20 -0.55 8.40 8.85 1dbiA1 ALA 101 HA 0.09 0.10 0.69 -0.75 4.34 4.47 1dbiA1 ALA 101 HB3 0.10 -0.03 0.04 -0.04 1.41 1.48 1dbiA1 VAL 102 H 0.12 0.63 0.22 -0.55 8.24 8.66 1dbiA1 VAL 102 HA 0.13 0.30 0.85 -0.75 4.13 4.65 1dbiA1 VAL 102 HB 0.19 -0.08 0.03 -0.04 2.12 2.21 1dbiA1 VAL 102 HG13 0.36 0.00 -0.07 -0.04 0.97 1.22 1dbiA1 VAL 102 HG23 0.31 0.04 -0.27 -0.04 0.95 0.99 1dbiA1 ARG 103 H 0.04 0.52 0.22 -0.55 8.46 8.69 1dbiA1 ARG 103 HA 0.07 0.15 0.82 -0.75 4.34 4.63 1dbiA1 ARG 103 HB2 0.02 0.04 -0.03 -0.04 1.90 1.89 1dbiA1 ARG 103 HB3 -0.04 -0.13 0.21 -0.04 1.80 1.81 1dbiA1 ARG 103 HG2 0.01 -0.16 -0.20 -0.04 1.67 1.27 1dbiA1 ARG 103 HG3 0.03 0.00 -0.19 -0.04 1.67 1.47 1dbiA1 ARG 103 HD2 0.01 0.12 -0.17 -0.04 3.22 3.13 1dbiA1 ARG 103 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 1dbiA1 ALA 104 H 0.08 0.58 0.39 -0.55 8.40 8.89 1dbiA1 ALA 104 HA 0.12 0.07 0.72 -0.75 4.34 4.49 1dbiA1 ALA 104 HB3 0.06 0.00 -0.22 -0.04 1.41 1.21 1dbiA1 LEU 105 H 0.05 0.40 0.12 -0.55 8.37 8.39 1dbiA1 LEU 105 HA 0.02 0.13 0.56 -0.75 4.35 4.30 1dbiA1 LEU 105 HB2 0.04 -0.13 -0.43 -0.04 1.64 1.07 1dbiA1 LEU 105 HB3 0.00 -0.05 -0.45 -0.04 1.64 1.10 1dbiA1 LEU 105 HG 0.05 -0.06 -0.25 -0.04 1.64 1.33 1dbiA1 LEU 105 HD13 0.02 0.11 -0.02 -0.04 0.93 1.00 1dbiA1 LEU 105 HD23 0.02 0.02 -0.35 -0.04 0.89 0.54 1dbiA1 ASP 106 H 0.00 0.53 -0.00 -0.55 8.40 8.39 1dbiA1 ASP 106 HA 0.01 0.18 0.41 -0.75 4.63 4.48 1dbiA1 ARG 107 H -0.00 0.20 0.16 -0.55 8.46 8.27 1dbiA1 ARG 107 HA -0.00 0.09 0.37 -0.75 4.34 4.04 1dbiA1 ASN 108 H -0.01 0.03 -0.20 -0.55 8.53 7.80 1dbiA1 ASN 108 HA -0.02 0.27 0.79 -0.75 4.76 5.04 1dbiA1 GLY 109 H -0.02 0.48 -0.35 -0.55 8.43 7.99 1dbiA1 GLY 109 HA2 -0.05 -0.03 0.20 -0.51 4.01 3.62 1dbiA1 GLY 109 HA3 -0.15 0.10 0.40 -0.51 4.01 3.86 1dbiA1 SER 110 H -0.02 0.02 -0.18 -0.55 8.46 7.72 1dbiA1 SER 110 HA -0.02 0.22 0.83 -0.75 4.49 4.76 1dbiA1 SER 110 HB2 -0.02 0.12 -0.25 -0.04 3.95 3.76 1dbiA1 SER 110 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.79 1dbiA1 GLY 111 H 0.00 0.25 0.18 -0.55 8.43 8.31 1dbiA1 GLY 111 HA2 0.01 0.14 0.97 -0.51 4.01 4.62 1dbiA1 GLY 111 HA3 0.01 0.27 0.43 -0.51 4.01 4.21 1dbiA1 THR 112 H 0.01 0.16 0.20 -0.55 8.28 8.10 1dbiA1 THR 112 HA -0.00 0.19 0.58 -0.75 4.39 4.41 1dbiA1 THR 112 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 1dbiA1 THR 112 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 1dbiA1 LEU 113 H -0.01 0.22 0.20 -0.55 8.37 8.23 1dbiA1 LEU 113 HA -0.02 0.11 0.42 -0.75 4.35 4.11 1dbiA1 LEU 113 HB2 -0.01 0.01 0.19 -0.04 1.64 1.79 1dbiA1 LEU 113 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.58 1dbiA1 LEU 113 HG -0.00 0.06 0.09 -0.04 1.64 1.75 1dbiA1 LEU 113 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1dbiA1 LEU 113 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1dbiA1 SER 114 H -0.02 0.11 -0.08 -0.55 8.46 7.92 1dbiA1 SER 114 HA -0.05 0.10 0.34 -0.75 4.49 4.13 1dbiA1 SER 114 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.97 1dbiA1 SER 114 HB3 -0.02 0.11 0.03 -0.04 3.93 4.01 1dbiA1 ASP 115 H -0.02 0.05 -0.27 -0.55 8.40 7.61 1dbiA1 ASP 115 HA -0.08 0.12 0.27 -0.75 4.63 4.18 1dbiA1 ASP 115 HB2 0.00 0.00 0.14 -0.04 2.71 2.81 1dbiA1 ASP 115 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1dbiA1 ILE 116 H -0.05 0.39 -0.18 -0.55 8.25 7.86 1dbiA1 ILE 116 HA -0.07 0.05 0.35 -0.75 4.18 3.76 1dbiA1 ILE 116 HB -0.04 0.03 0.09 -0.04 1.89 1.93 1dbiA1 ILE 116 HG12 0.00 -0.03 -0.13 -0.04 1.49 1.29 1dbiA1 ILE 116 HG13 -0.01 0.10 -0.07 -0.04 1.21 1.19 1dbiA1 ILE 116 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1dbiA1 ILE 116 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.68 1dbiA1 ALA 117 H -0.09 0.53 -0.15 -0.55 8.40 8.14 1dbiA1 ALA 117 HA -0.09 0.01 0.26 -0.75 4.34 3.77 1dbiA1 ALA 117 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1dbiA1 ASP 118 H -0.22 0.48 -0.15 -0.55 8.40 7.97 1dbiA1 ASP 118 HA -0.22 0.04 0.37 -0.75 4.63 4.08 1dbiA1 ASP 118 HB2 -0.48 0.06 0.15 -0.04 2.71 2.40 1dbiA1 ASP 118 HB3 -0.76 -0.02 -0.02 -0.04 2.70 1.87 1dbiA1 ALA 119 H -0.48 0.45 -0.26 -0.55 8.40 7.57 1dbiA1 ALA 119 HA -0.30 0.01 0.35 -0.75 4.34 3.65 1dbiA1 ALA 119 HB3 -0.07 0.03 0.01 -0.04 1.41 1.35 1dbiA1 ILE 120 H -0.09 0.42 -0.22 -0.55 8.25 7.81 1dbiA1 ILE 120 HA 0.05 0.04 0.33 -0.75 4.18 3.84 1dbiA1 ILE 120 HB -0.03 0.10 0.11 -0.04 1.89 2.04 1dbiA1 ILE 120 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.36 1dbiA1 ILE 120 HG13 -0.03 0.14 -0.03 -0.04 1.21 1.25 1dbiA1 ILE 120 HG23 0.05 0.00 -0.33 -0.04 0.93 0.61 1dbiA1 ILE 120 HD13 -0.07 -0.04 -0.14 -0.04 0.88 0.58 1dbiA1 ILE 121 H -0.03 0.46 -0.09 -0.55 8.25 8.04 1dbiA1 ILE 121 HA 0.21 0.07 0.29 -0.75 4.18 3.99 1dbiA1 ILE 121 HB -0.08 0.07 0.18 -0.04 1.89 2.03 1dbiA1 ILE 121 HG12 -0.39 0.01 0.04 -0.04 1.49 1.11 1dbiA1 ILE 121 HG13 -0.07 -0.02 0.10 -0.04 1.21 1.19 1dbiA1 ILE 121 HG23 -0.21 -0.00 -0.07 -0.04 0.93 0.61 1dbiA1 ILE 121 HD13 -0.17 -0.03 -0.10 -0.04 0.88 0.54 1dbiA1 TYR 122 H 0.14 0.42 -0.25 -0.55 8.29 8.05 1dbiA1 TYR 122 HA 0.10 0.03 0.26 -0.75 4.56 4.20 1dbiA1 TYR 122 HB2 0.29 0.02 0.08 -0.04 3.06 3.42 1dbiA1 TYR 122 HB3 0.19 0.09 0.14 -0.04 2.98 3.36 1dbiA1 TYR 122 HD2 0.19 0.05 -0.06 -0.04 7.15 7.28 1dbiA1 TYR 122 HE2 0.12 0.03 -0.02 -0.04 6.85 6.95 1dbiA1 ALA 123 H 0.18 0.46 -0.21 -0.55 8.40 8.28 1dbiA1 ALA 123 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1dbiA1 ALA 123 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1dbiA1 ALA 124 H 0.09 0.47 -0.18 -0.55 8.40 8.23 1dbiA1 ALA 124 HA -0.01 0.11 0.35 -0.75 4.34 4.03 1dbiA1 ALA 124 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1dbiA1 ASP 125 H 0.05 0.36 -0.18 -0.55 8.40 8.09 1dbiA1 ASP 125 HA 0.02 0.05 0.37 -0.75 4.63 4.32 1dbiA1 ASP 125 HB2 0.02 0.02 0.16 -0.04 2.71 2.86 1dbiA1 ASP 125 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 1dbiA1 SER 126 H -0.16 0.35 -0.29 -0.55 8.46 7.82 1dbiA1 SER 126 HA -0.12 0.05 0.40 -0.75 4.49 4.06 1dbiA1 SER 126 HB2 -0.17 0.06 0.07 -0.04 3.95 3.87 1dbiA1 SER 126 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.76 1dbiA1 GLY 127 H -0.06 0.33 -0.60 -0.55 8.43 7.56 1dbiA1 GLY 127 HA2 -0.05 0.10 0.23 -0.51 4.01 3.78 1dbiA1 GLY 127 HA3 -0.04 0.02 0.39 -0.51 4.01 3.86 1dbiA1 ALA 128 H -0.03 0.39 -0.15 -0.55 8.40 8.06 1dbiA1 ALA 128 HA -0.01 0.00 0.46 -0.75 4.34 4.04 1dbiA1 ALA 128 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1dbiA1 GLU 129 H -0.01 0.12 0.32 -0.55 8.60 8.49 1dbiA1 GLU 129 HA -0.04 0.15 0.50 -0.75 4.29 4.14 1dbiA1 GLU 129 HB2 -0.00 -0.04 0.21 -0.04 2.09 2.21 1dbiA1 GLU 129 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1dbiA1 GLU 129 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1dbiA1 GLU 129 HG3 -0.04 0.07 0.08 -0.04 2.34 2.41 1dbiA1 VAL 130 H 0.02 0.37 0.12 -0.55 8.24 8.19 1dbiA1 VAL 130 HA 0.04 0.22 0.96 -0.75 4.13 4.60 1dbiA1 VAL 130 HB 0.04 -0.07 0.04 -0.04 2.12 2.09 1dbiA1 VAL 130 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1dbiA1 VAL 130 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 1dbiA1 ILE 131 H 0.07 0.79 0.34 -0.55 8.25 8.90 1dbiA1 ILE 131 HA 0.06 0.13 1.03 -0.75 4.18 4.65 1dbiA1 ILE 131 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 1dbiA1 ILE 131 HG12 0.06 -0.04 -0.08 -0.04 1.49 1.39 1dbiA1 ILE 131 HG13 0.05 0.06 -0.47 -0.04 1.21 0.80 1dbiA1 ILE 131 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.73 1dbiA1 ILE 131 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.75 1dbiA1 ASN 132 H 0.06 0.81 0.30 -0.55 8.53 9.16 1dbiA1 ASN 132 HA 0.07 0.31 1.04 -0.75 4.76 5.43 1dbiA1 ASN 132 HB2 0.06 0.01 -0.12 -0.04 2.88 2.78 1dbiA1 ASN 132 HB3 0.06 -0.04 0.06 -0.04 2.79 2.83 1dbiA1 ASN 132 HD21 0.08 -0.02 -0.26 -0.04 7.03 6.79 1dbiA1 ASN 132 HD22 0.07 -0.08 -0.37 -0.04 7.74 7.33 1dbiA1 LEU 133 H 0.07 0.64 0.39 -0.55 8.37 8.93 1dbiA1 LEU 133 HA 0.07 0.21 0.87 -0.75 4.35 4.74 1dbiA1 LEU 133 HB2 0.06 -0.02 0.15 -0.04 1.64 1.79 1dbiA1 LEU 133 HB3 0.04 -0.08 -0.07 -0.04 1.64 1.49 1dbiA1 LEU 133 HG 0.04 0.10 -0.21 -0.04 1.64 1.53 1dbiA1 LEU 133 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.70 1dbiA1 LEU 133 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1dbiA1 SER 134 H 0.09 0.39 0.13 -0.55 8.46 8.52 1dbiA1 SER 134 HA 0.13 0.09 0.93 -0.75 4.49 4.88 1dbiA1 SER 134 HB2 0.15 -0.02 0.26 -0.04 3.95 4.30 1dbiA1 SER 134 HB3 0.17 0.01 0.15 -0.04 3.93 4.23 1dbiA1 LEU 135 H 0.09 0.23 -0.13 -0.55 8.37 8.02 1dbiA1 LEU 135 HA 0.05 0.07 0.62 -0.75 4.35 4.34 1dbiA1 LEU 135 HB2 0.11 0.22 0.02 -0.04 1.64 1.96 1dbiA1 LEU 135 HB3 0.09 -0.20 0.09 -0.04 1.64 1.57 1dbiA1 LEU 135 HG 0.06 0.01 -0.10 -0.04 1.64 1.57 1dbiA1 LEU 135 HD13 0.08 0.04 -0.06 -0.04 0.93 0.95 1dbiA1 LEU 135 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1dbiA1 GLY 136 H 0.04 0.10 0.18 -0.55 8.43 8.21 1dbiA1 GLY 136 HA2 0.04 0.11 0.46 -0.51 4.01 4.11 1dbiA1 GLY 136 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 1dbiA1 CYS 137 H 0.06 -0.21 0.01 -0.55 8.50 7.82 1dbiA1 CYS 137 HA 0.11 0.27 0.95 -0.75 4.58 5.16 1dbiA1 CYS 137 HB2 -0.01 0.10 -0.24 -0.04 2.97 2.78 1dbiA1 CYS 137 HB3 0.03 0.11 -0.08 -0.04 2.97 2.99 1dbiA1 ASP 138 H 0.10 -0.26 -0.03 -0.55 8.40 7.67 1dbiA1 ASP 138 HA 0.19 -0.08 0.22 -0.75 4.63 4.21 1dbiA1 ASP 138 HB2 0.28 0.15 -0.10 -0.04 2.71 3.00 1dbiA1 ASP 138 HB3 0.23 0.23 0.10 -0.04 2.70 3.22 1dbiA1 CYS 139 H 0.03 -0.22 -0.15 -0.55 8.50 7.62 1dbiA1 CYS 139 HA -0.18 0.20 0.45 -0.75 4.58 4.30 1dbiA1 CYS 139 HB2 -0.01 -0.18 0.05 -0.04 2.97 2.79 1dbiA1 CYS 139 HB3 -0.05 0.08 -0.06 -0.04 2.97 2.89 1dbiA1 HIS 140 H -0.18 0.21 0.18 -0.55 8.41 8.07 1dbiA1 HIS 140 HA -0.91 0.01 0.50 -0.75 4.63 3.48 1dbiA1 HIS 140 HB2 -0.49 0.42 0.20 -0.04 3.26 3.35 1dbiA1 HIS 140 HB3 -0.27 -0.10 0.13 -0.04 3.20 2.92 1dbiA1 HIS 140 HD2 -0.52 0.28 0.23 -0.04 6.97 6.91 1dbiA1 HIS 140 HE1 -0.03 -0.07 -0.14 -0.04 7.75 7.46 1dbiA1 THR 141 H -0.25 0.28 0.24 -0.55 8.28 8.00 1dbiA1 THR 141 HA -0.02 0.23 0.70 -0.75 4.39 4.55 1dbiA1 THR 141 HB -0.00 -0.08 0.12 -0.04 4.32 4.31 1dbiA1 THR 141 HG23 0.01 0.07 -0.18 -0.04 1.22 1.09 1dbiA1 THR 142 H 0.00 0.23 0.15 -0.55 8.28 8.11 1dbiA1 THR 142 HA 0.01 0.15 0.45 -0.75 4.39 4.24 1dbiA1 THR 142 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1dbiA1 THR 142 HG23 0.03 0.03 -0.02 -0.04 1.22 1.21 1dbiA1 THR 143 H -0.01 0.08 -0.07 -0.55 8.28 7.73 1dbiA1 THR 143 HA -0.01 0.18 0.32 -0.75 4.39 4.12 1dbiA1 THR 143 HB -0.02 0.00 -0.01 -0.04 4.32 4.25 1dbiA1 THR 143 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 1dbiA1 LEU 144 H -0.01 0.09 -0.26 -0.55 8.37 7.65 1dbiA1 LEU 144 HA -0.09 0.11 0.38 -0.75 4.35 3.99 1dbiA1 LEU 144 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1dbiA1 LEU 144 HB3 -0.37 0.07 -0.01 -0.04 1.64 1.28 1dbiA1 LEU 144 HG -0.01 -0.05 -0.00 -0.04 1.64 1.54 1dbiA1 LEU 144 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.82 1dbiA1 LEU 144 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.65 1dbiA1 GLU 145 H 0.03 0.31 -0.22 -0.55 8.60 8.17 1dbiA1 GLU 145 HA 0.05 0.02 0.31 -0.75 4.29 3.92 1dbiA1 GLU 145 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 1dbiA1 GLU 145 HB3 0.02 0.07 0.22 -0.04 1.99 2.25 1dbiA1 GLU 145 HG2 0.15 0.02 -0.00 -0.04 2.34 2.46 1dbiA1 GLU 145 HG3 0.10 0.02 -0.21 -0.04 2.34 2.21 1dbiA1 ASN 146 H 0.01 0.39 -0.19 -0.55 8.53 8.19 1dbiA1 ASN 146 HA 0.06 0.08 0.34 -0.75 4.76 4.48 1dbiA1 ASN 146 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 1dbiA1 ASN 146 HB3 0.02 0.01 0.03 -0.04 2.79 2.81 1dbiA1 ASN 146 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.95 1dbiA1 ASN 146 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.62 1dbiA1 ALA 147 H -0.02 0.28 -0.25 -0.55 8.40 7.86 1dbiA1 ALA 147 HA 0.02 0.08 0.38 -0.75 4.34 4.06 1dbiA1 ALA 147 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 1dbiA1 VAL 148 H -0.05 0.61 -0.05 -0.55 8.24 8.21 1dbiA1 VAL 148 HA 0.04 0.05 0.33 -0.75 4.13 3.79 1dbiA1 VAL 148 HB -0.13 0.07 0.10 -0.04 2.12 2.11 1dbiA1 VAL 148 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 1dbiA1 VAL 148 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.59 1dbiA1 ASN 149 H 0.07 0.47 -0.19 -0.55 8.53 8.33 1dbiA1 ASN 149 HA 0.18 0.04 0.30 -0.75 4.76 4.52 1dbiA1 ASN 149 HB2 0.10 0.10 0.15 -0.04 2.88 3.19 1dbiA1 ASN 149 HB3 0.12 -0.00 0.05 -0.04 2.79 2.92 1dbiA1 ASN 149 HD21 0.06 -0.09 0.00 -0.04 7.03 6.97 1dbiA1 ASN 149 HD22 0.07 0.00 -0.03 -0.04 7.74 7.75 1dbiA1 TYR 150 H 0.21 0.33 -0.32 -0.55 8.29 7.96 1dbiA1 TYR 150 HA 0.05 0.03 0.38 -0.75 4.56 4.27 1dbiA1 TYR 150 HB2 0.03 0.02 0.13 -0.04 3.06 3.19 1dbiA1 TYR 150 HB3 0.02 0.14 0.19 -0.04 2.98 3.29 1dbiA1 TYR 150 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.07 1dbiA1 TYR 150 HE2 0.01 0.05 -0.02 -0.04 6.85 6.84 1dbiA1 ALA 151 H 0.19 0.44 -0.16 -0.55 8.40 8.32 1dbiA1 ALA 151 HA -0.04 0.06 0.38 -0.75 4.34 3.98 1dbiA1 ALA 151 HB3 0.11 0.02 0.01 -0.04 1.41 1.51 1dbiA1 TRP 152 H 0.26 0.46 -0.13 -0.55 7.97 8.02 1dbiA1 TRP 152 HA -0.01 0.29 0.45 -0.75 4.62 4.59 1dbiA1 TRP 152 HB2 0.01 0.03 0.10 -0.04 3.23 3.34 1dbiA1 TRP 152 HB3 0.01 0.01 0.16 -0.04 3.23 3.36 1dbiA1 TRP 152 HD1 0.01 0.01 -0.12 -0.04 7.22 7.07 1dbiA1 TRP 152 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.09 1dbiA1 TRP 152 HE3 0.01 0.08 0.15 -0.04 7.59 7.79 1dbiA1 TRP 152 HZ2 0.01 -0.05 -0.09 -0.04 7.44 7.28 1dbiA1 TRP 152 HZ3 0.01 -0.07 0.07 -0.04 7.13 7.10 1dbiA1 TRP 152 HH2 0.01 0.05 -0.23 -0.04 7.19 6.98 1dbiA1 ASN 153 H 0.12 0.49 -0.15 -0.55 8.53 8.44 1dbiA1 ASN 153 HA -0.08 0.01 0.37 -0.75 4.76 4.31 1dbiA1 ASN 153 HB2 -0.01 0.11 0.20 -0.04 2.88 3.14 1dbiA1 ASN 153 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1dbiA1 ASN 153 HD21 0.12 -0.10 -0.01 -0.04 7.03 7.01 1dbiA1 ASN 153 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.74 1dbiA1 LYS 154 H -0.17 0.24 -0.44 -0.55 8.42 7.49 1dbiA1 LYS 154 HA -0.17 0.10 0.72 -0.75 4.32 4.22 1dbiA1 LYS 154 HB2 -0.26 0.02 0.12 -0.04 1.87 1.71 1dbiA1 LYS 154 HB3 -0.18 0.04 0.16 -0.04 1.79 1.77 1dbiA1 LYS 154 HG2 -0.23 -0.02 0.00 -0.04 1.46 1.17 1dbiA1 LYS 154 HG3 -0.49 0.01 -0.06 -0.04 1.46 0.88 1dbiA1 LYS 154 HD2 -0.74 -0.10 -0.07 -0.04 1.69 0.74 1dbiA1 LYS 154 HD3 -0.40 -0.02 -0.14 -0.04 1.68 1.07 1dbiA1 LYS 154 HE2 -0.06 -0.00 -0.10 -0.04 2.99 2.79 1dbiA1 LYS 154 HE3 -0.12 0.07 0.01 -0.04 2.99 2.91 1dbiA1 GLY 155 H -0.28 0.37 -0.32 -0.55 8.43 7.65 1dbiA1 GLY 155 HA2 -0.35 -0.11 0.34 -0.51 4.01 3.38 1dbiA1 GLY 155 HA3 -0.19 0.14 0.78 -0.51 4.01 4.23 1dbiA1 SER 156 H -0.14 0.44 0.07 -0.55 8.46 8.28 1dbiA1 SER 156 HA -0.08 0.28 0.66 -0.75 4.49 4.61 1dbiA1 SER 156 HB2 0.04 -0.17 -0.26 -0.04 3.95 3.51 1dbiA1 SER 156 HB3 0.02 -0.07 -0.26 -0.04 3.93 3.59 1dbiA1 VAL 157 H 0.02 0.62 0.33 -0.55 8.24 8.66 1dbiA1 VAL 157 HA 0.31 0.08 0.71 -0.75 4.13 4.47 1dbiA1 VAL 157 HB 0.07 -0.00 0.23 -0.04 2.12 2.38 1dbiA1 VAL 157 HG13 0.15 -0.03 -0.22 -0.04 0.97 0.83 1dbiA1 VAL 157 HG23 0.04 0.04 0.02 -0.04 0.95 1.01 1dbiA1 VAL 158 H 0.32 0.26 0.17 -0.55 8.24 8.44 1dbiA1 VAL 158 HA 0.11 0.22 1.09 -0.75 4.13 4.80 1dbiA1 VAL 158 HB 0.13 0.17 0.20 -0.04 2.12 2.57 1dbiA1 VAL 158 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.79 1dbiA1 VAL 158 HG23 0.16 0.02 -0.24 -0.04 0.95 0.85 1dbiA1 VAL 159 H 0.08 0.85 0.42 -0.55 8.24 9.05 1dbiA1 VAL 159 HA 0.09 0.22 1.03 -0.75 4.13 4.71 1dbiA1 VAL 159 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 1dbiA1 VAL 159 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 1dbiA1 VAL 159 HG23 0.08 0.01 -0.30 -0.04 0.95 0.71 1dbiA1 ALA 160 H 0.10 0.79 0.33 -0.55 8.40 9.07 1dbiA1 ALA 160 HA 0.10 0.16 0.98 -0.75 4.34 4.82 1dbiA1 ALA 160 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.39 1dbiA1 ALA 161 H 0.12 0.36 0.35 -0.55 8.40 8.69 1dbiA1 ALA 161 HA 0.13 0.21 0.61 -0.75 4.34 4.54 1dbiA1 ALA 161 HB3 0.14 -0.05 0.01 -0.04 1.41 1.47 1dbiA1 ALA 162 H 0.15 0.52 0.28 -0.55 8.40 8.81 1dbiA1 ALA 162 HA 0.39 0.10 0.43 -0.75 4.34 4.50 1dbiA1 ALA 162 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.27 1dbiA1 GLY 163 H 0.18 -0.15 -0.21 -0.55 8.43 7.70 1dbiA1 GLY 163 HA2 0.14 -0.00 0.22 -0.51 4.01 3.86 1dbiA1 GLY 163 HA3 0.18 0.26 0.61 -0.51 4.01 4.55 1dbiA1 ASN 164 H 0.13 0.17 0.25 -0.55 8.53 8.53 1dbiA1 ASN 164 HA 0.24 0.11 0.98 -0.75 4.76 5.34 1dbiA1 ASN 164 HB2 0.11 0.01 0.18 -0.04 2.88 3.14 1dbiA1 ASN 164 HB3 0.20 0.13 0.18 -0.04 2.79 3.26 1dbiA1 ASN 164 HD21 -0.07 -0.11 0.13 -0.04 7.03 6.93 1dbiA1 ASN 164 HD22 -0.02 0.12 0.08 -0.04 7.74 7.88 1dbiA1 ASN 165 H 0.20 0.70 0.10 -0.55 8.53 8.98 1dbiA1 ASN 165 HA 0.12 0.20 0.43 -0.75 4.76 4.76 1dbiA1 ASN 165 HB2 0.13 -0.02 0.02 -0.04 2.88 2.96 1dbiA1 ASN 165 HB3 0.16 0.06 -0.20 -0.04 2.79 2.77 1dbiA1 ASN 165 HD21 0.14 0.50 0.11 -0.04 7.03 7.74 1dbiA1 ASN 165 HD22 0.26 0.28 -0.15 -0.04 7.74 8.09 1dbiA1 SER 175 HA 0.06 -0.04 0.19 -0.75 4.49 3.95 1dbiA1 SER 175 HB2 0.17 0.05 0.03 -0.04 3.95 4.16 1dbiA1 SER 175 HB3 0.18 0.01 0.04 -0.04 3.93 4.12 1dbiA1 TYR 176 H 0.23 0.34 0.15 -0.55 8.29 8.46 1dbiA1 TYR 176 HA 0.17 0.13 0.78 -0.75 4.56 4.88 1dbiA1 TYR 176 HB2 0.02 -0.00 -0.08 -0.04 3.06 2.96 1dbiA1 TYR 176 HB3 0.01 -0.11 -0.03 -0.04 2.98 2.82 1dbiA1 TYR 176 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.92 1dbiA1 TYR 176 HE2 -0.21 0.01 -0.17 -0.04 6.85 6.44 1dbiA1 GLU 177 H 0.11 0.12 0.13 -0.55 8.60 8.41 1dbiA1 GLU 177 HA 0.01 0.20 0.42 -0.75 4.29 4.16 1dbiA1 GLU 177 HB2 -0.04 0.07 0.11 -0.04 2.09 2.18 1dbiA1 GLU 177 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 1dbiA1 GLU 177 HG2 -0.15 0.06 -0.16 -0.04 2.34 2.04 1dbiA1 GLU 177 HG3 -0.06 0.04 -0.02 -0.04 2.34 2.25 1dbiA1 ASN 178 H -0.05 -0.02 -0.18 -0.55 8.53 7.74 1dbiA1 ASN 178 HA -0.58 0.29 0.75 -0.75 4.76 4.47 1dbiA1 ASN 178 HB2 -0.24 -0.08 -0.02 -0.04 2.88 2.50 1dbiA1 ASN 178 HB3 -0.70 0.07 0.13 -0.04 2.79 2.24 1dbiA1 ASN 178 HD21 -0.28 0.03 -0.07 -0.04 7.03 6.68 1dbiA1 ASN 178 HD22 -0.18 -0.04 -0.04 -0.04 7.74 7.43 1dbiA1 VAL 179 H 0.01 0.34 -0.43 -0.55 8.24 7.61 1dbiA1 VAL 179 HA 0.03 0.26 0.88 -0.75 4.13 4.55 1dbiA1 VAL 179 HB 0.19 -0.02 -0.02 -0.04 2.12 2.23 1dbiA1 VAL 179 HG13 0.11 -0.01 -0.44 -0.04 0.97 0.59 1dbiA1 VAL 179 HG23 -0.12 -0.04 -0.24 -0.04 0.95 0.51 1dbiA1 ILE 180 H 0.07 0.74 0.28 -0.55 8.25 8.80 1dbiA1 ILE 180 HA 0.08 0.11 0.73 -0.75 4.18 4.34 1dbiA1 ILE 180 HB 0.08 -0.05 0.22 -0.04 1.89 2.10 1dbiA1 ILE 180 HG12 0.04 0.03 0.00 -0.04 1.49 1.52 1dbiA1 ILE 180 HG13 0.07 0.03 0.02 -0.04 1.21 1.29 1dbiA1 ILE 180 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 1dbiA1 ILE 180 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.87 1dbiA1 ALA 181 H 0.14 0.23 0.28 -0.55 8.40 8.50 1dbiA1 ALA 181 HA 0.17 0.17 0.71 -0.75 4.34 4.64 1dbiA1 ALA 181 HB3 0.26 0.01 0.13 -0.04 1.41 1.77 1dbiA1 VAL 182 H 0.11 0.50 0.30 -0.55 8.24 8.61 1dbiA1 VAL 182 HA 0.02 0.40 1.22 -0.75 4.13 5.01 1dbiA1 VAL 182 HB 0.09 -0.13 0.08 -0.04 2.12 2.11 1dbiA1 VAL 182 HG13 0.04 0.03 -0.43 -0.04 0.97 0.57 1dbiA1 VAL 182 HG23 0.07 0.04 -0.19 -0.04 0.95 0.84 1dbiA1 GLY 183 H -0.04 0.65 0.40 -0.55 8.43 8.89 1dbiA1 GLY 183 HA2 0.04 0.01 0.79 -0.51 4.01 4.33 1dbiA1 GLY 183 HA3 -0.02 0.17 0.39 -0.51 4.01 4.04 1dbiA1 ALA 184 H 0.01 0.15 0.25 -0.55 8.40 8.27 1dbiA1 ALA 184 HA 0.00 0.47 1.13 -0.75 4.34 5.20 1dbiA1 ALA 184 HB3 0.12 -0.05 -0.04 -0.04 1.41 1.40 1dbiA1 VAL 185 H -0.04 0.57 0.24 -0.55 8.24 8.45 1dbiA1 VAL 185 HA -0.08 0.16 0.86 -0.75 4.13 4.32 1dbiA1 VAL 185 HB -0.04 -0.06 -0.19 -0.04 2.12 1.78 1dbiA1 VAL 185 HG13 -0.15 0.00 -0.46 -0.04 0.97 0.33 1dbiA1 VAL 185 HG23 -0.07 0.03 -0.35 -0.04 0.95 0.52 1dbiA1 ASP 186 H -0.02 0.57 0.10 -0.55 8.40 8.51 1dbiA1 ASP 186 HA 0.07 0.10 0.89 -0.75 4.63 4.93 1dbiA1 ASP 186 HB2 -0.06 -0.09 0.19 -0.04 2.71 2.70 1dbiA1 ASP 186 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1dbiA1 GLN 187 H -0.37 0.17 0.15 -0.55 8.47 7.88 1dbiA1 GLN 187 HA -0.74 0.11 0.25 -0.75 4.36 3.22 1dbiA1 GLN 187 HB2 -0.82 -0.07 0.14 -0.04 2.15 1.36 1dbiA1 GLN 187 HB3 -1.50 0.07 -0.20 -0.04 2.02 0.36 1dbiA1 GLN 187 HG2 -0.82 0.05 0.06 -0.04 2.40 1.65 1dbiA1 GLN 187 HG3 -1.15 0.02 0.05 -0.04 2.39 1.27 1dbiA1 GLN 187 HE21 -0.19 0.01 -0.00 -0.04 6.97 6.75 1dbiA1 GLN 187 HE22 -0.31 0.04 -0.00 -0.04 7.69 7.37 1dbiA1 TYR 188 H -0.20 -0.05 -0.32 -0.55 8.29 7.17 1dbiA1 TYR 188 HA -0.06 0.30 0.89 -0.75 4.56 4.93 1dbiA1 TYR 188 HB2 -0.06 -0.08 -0.03 -0.04 3.06 2.85 1dbiA1 TYR 188 HB3 -0.05 0.08 0.14 -0.04 2.98 3.11 1dbiA1 TYR 188 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 1dbiA1 TYR 188 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 1dbiA1 ASP 189 H -0.02 0.33 -0.22 -0.55 8.40 7.95 1dbiA1 ASP 189 HA -0.01 0.06 0.21 -0.75 4.63 4.14 1dbiA1 ASP 189 HB2 0.04 0.11 -0.28 -0.04 2.71 2.53 1dbiA1 ASP 189 HB3 0.03 -0.04 0.18 -0.04 2.70 2.84 1dbiA1 ARG 190 H 0.03 -0.10 -0.33 -0.55 8.46 7.51 1dbiA1 ARG 190 HA -0.01 0.20 0.69 -0.75 4.34 4.47 1dbiA1 ARG 190 HB2 0.02 0.09 -0.06 -0.04 1.90 1.90 1dbiA1 ARG 190 HB3 0.02 -0.18 -0.04 -0.04 1.80 1.56 1dbiA1 ARG 190 HG2 -0.07 0.27 -0.21 -0.04 1.67 1.62 1dbiA1 ARG 190 HG3 -0.07 0.01 0.01 -0.04 1.67 1.58 1dbiA1 ARG 190 HD2 -0.02 -0.09 -0.06 -0.04 3.22 3.00 1dbiA1 ARG 190 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.10 1dbiA1 LEU 191 H -0.05 0.18 0.07 -0.55 8.37 8.02 1dbiA1 LEU 191 HA -0.07 0.10 0.48 -0.75 4.35 4.12 1dbiA1 LEU 191 HB2 0.09 0.03 0.06 -0.04 1.64 1.78 1dbiA1 LEU 191 HB3 -0.18 -0.04 0.09 -0.04 1.64 1.47 1dbiA1 LEU 191 HG -0.09 0.17 -0.07 -0.04 1.64 1.61 1dbiA1 LEU 191 HD13 0.11 0.07 0.00 -0.04 0.93 1.07 1dbiA1 LEU 191 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.64 1dbiA1 ALA 192 H -0.19 0.59 0.28 -0.55 8.40 8.54 1dbiA1 ALA 192 HA -0.26 0.03 0.55 -0.75 4.34 3.91 1dbiA1 ALA 192 HB3 -0.91 -0.03 -0.06 -0.04 1.41 0.37 1dbiA1 SER 193 H -0.20 0.11 0.13 -0.55 8.46 7.96 1dbiA1 SER 193 HA -0.08 0.17 0.39 -0.75 4.49 4.22 1dbiA1 SER 193 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 1dbiA1 SER 193 HB3 -0.02 0.05 0.13 -0.04 3.93 4.04 1dbiA1 PHE 194 H -0.40 -0.03 -0.21 -0.55 8.34 7.15 1dbiA1 PHE 194 HA 0.07 0.20 0.51 -0.75 4.62 4.66 1dbiA1 PHE 194 HB2 0.06 -0.02 0.08 -0.04 3.15 3.24 1dbiA1 PHE 194 HB3 0.05 0.04 0.04 -0.04 3.06 3.14 1dbiA1 PHE 194 HD2 0.06 -0.00 -0.13 -0.04 7.28 7.16 1dbiA1 PHE 194 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 1dbiA1 PHE 194 HZ 0.06 0.16 -0.13 -0.04 7.32 7.36 1dbiA1 SER 195 H -0.30 0.36 -0.45 -0.55 8.46 7.52 1dbiA1 SER 195 HA 0.18 -0.03 0.76 -0.75 4.49 4.64 1dbiA1 SER 195 HB2 -0.17 -0.22 0.18 -0.04 3.95 3.69 1dbiA1 SER 195 HB3 -0.07 0.22 0.13 -0.04 3.93 4.17 1dbiA1 ASN 196 H 0.17 0.27 0.24 -0.55 8.53 8.66 1dbiA1 ASN 196 HA 0.14 0.05 0.49 -0.75 4.76 4.68 1dbiA1 ASN 196 HB2 0.24 0.01 -0.18 -0.04 2.88 2.90 1dbiA1 ASN 196 HB3 0.33 0.03 -0.14 -0.04 2.79 2.98 1dbiA1 ASN 196 HD21 0.19 -0.07 0.26 -0.04 7.03 7.37 1dbiA1 ASN 196 HD22 0.40 0.49 -0.49 -0.04 7.74 8.10 1dbiA1 TYR 197 H -0.22 0.24 0.20 -0.55 8.29 7.96 1dbiA1 TYR 197 HA -0.16 0.23 0.80 -0.75 4.56 4.68 1dbiA1 TYR 197 HB2 0.17 -0.04 0.20 -0.04 3.06 3.35 1dbiA1 TYR 197 HB3 0.12 0.05 -0.18 -0.04 2.98 2.93 1dbiA1 TYR 197 HD2 0.03 0.14 -0.15 -0.04 7.15 7.13 1dbiA1 TYR 197 HE2 0.06 -0.00 -0.03 -0.04 6.85 6.84 1dbiA1 GLY 198 H -0.00 0.51 0.20 -0.55 8.43 8.59 1dbiA1 GLY 198 HA2 -0.04 0.20 0.46 -0.51 4.01 4.12 1dbiA1 GLY 198 HA3 -0.12 0.11 0.69 -0.51 4.01 4.18 1dbiA1 THR 199 H -0.03 0.18 0.06 -0.55 8.28 7.94 1dbiA1 THR 199 HA -0.12 0.10 0.04 -0.75 4.39 3.66 1dbiA1 THR 199 HB -0.07 0.03 0.02 -0.04 4.32 4.26 1dbiA1 THR 199 HG23 -0.11 0.04 -0.26 -0.04 1.22 0.85 1dbiA1 TRP 200 H -0.03 0.03 -0.44 -0.55 7.97 6.98 1dbiA1 TRP 200 HA 0.01 0.10 0.38 -0.75 4.62 4.36 1dbiA1 TRP 200 HB2 0.00 0.03 0.02 -0.04 3.23 3.23 1dbiA1 TRP 200 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.13 1dbiA1 TRP 200 HD1 -0.04 -0.08 -0.04 -0.04 7.22 7.02 1dbiA1 TRP 200 HE1 -0.09 0.10 0.02 -0.04 10.20 10.19 1dbiA1 TRP 200 HE3 0.04 -0.06 -0.25 -0.04 7.59 7.28 1dbiA1 TRP 200 HZ2 -0.04 -0.06 -0.07 -0.04 7.44 7.23 1dbiA1 TRP 200 HZ3 0.06 -0.09 -0.08 -0.04 7.13 6.98 1dbiA1 TRP 200 HH2 0.04 0.27 -0.24 -0.04 7.19 7.22 1dbiA1 VAL 201 H -0.69 0.38 -0.42 -0.55 8.24 6.97 1dbiA1 VAL 201 HA -0.28 -0.01 0.50 -0.75 4.13 3.59 1dbiA1 VAL 201 HB -0.28 0.17 0.17 -0.04 2.12 2.14 1dbiA1 VAL 201 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.63 1dbiA1 VAL 201 HG23 -1.33 -0.01 -0.26 -0.04 0.95 -0.69 1dbiA1 ASP 202 H 0.06 0.20 0.30 -0.55 8.40 8.41 1dbiA1 ASP 202 HA 0.17 0.04 0.56 -0.75 4.63 4.65 1dbiA1 ASP 202 HB2 0.11 0.06 0.29 -0.04 2.71 3.13 1dbiA1 ASP 202 HB3 0.20 0.00 0.10 -0.04 2.70 2.96 1dbiA1 VAL 203 H 0.05 0.47 0.27 -0.55 8.24 8.48 1dbiA1 VAL 203 HA 0.03 0.18 0.96 -0.75 4.13 4.55 1dbiA1 VAL 203 HB -0.02 0.05 0.07 -0.04 2.12 2.18 1dbiA1 VAL 203 HG13 0.06 0.00 -0.29 -0.04 0.97 0.70 1dbiA1 VAL 203 HG23 0.03 -0.04 -0.17 -0.04 0.95 0.73 1dbiA1 VAL 204 H -0.20 0.60 0.41 -0.55 8.24 8.50 1dbiA1 VAL 204 HA -0.13 0.20 0.95 -0.75 4.13 4.40 1dbiA1 VAL 204 HB -0.26 -0.05 -0.26 -0.04 2.12 1.52 1dbiA1 VAL 204 HG13 -0.38 -0.05 -0.28 -0.04 0.97 0.22 1dbiA1 VAL 204 HG23 -0.70 0.03 -0.26 -0.04 0.95 -0.03 1dbiA1 ALA 205 H -0.08 0.59 0.33 -0.55 8.40 8.69 1dbiA1 ALA 205 HA -0.12 0.14 0.64 -0.75 4.34 4.25 1dbiA1 ALA 205 HB3 -0.05 0.03 0.00 -0.04 1.41 1.35 1dbiA1 PRO 206 HA -0.04 0.14 0.52 -0.51 4.44 4.54 1dbiA1 PRO 206 HB2 -0.72 -0.02 0.17 -0.04 2.28 1.68 1dbiA1 PRO 206 HB3 -0.38 -0.00 0.06 -0.04 2.02 1.65 1dbiA1 PRO 206 HG2 -0.34 0.15 0.15 -0.04 2.03 1.95 1dbiA1 PRO 206 HG3 -0.11 0.09 0.01 -0.04 2.03 1.98 1dbiA1 PRO 206 HD2 -0.41 0.14 0.24 -0.04 3.68 3.60 1dbiA1 PRO 206 HD3 -0.17 0.18 0.13 -0.04 3.65 3.76 1dbiA1 GLY 207 H 0.10 0.52 0.40 -0.55 8.43 8.90 1dbiA1 GLY 207 HA2 0.15 0.19 0.38 -0.51 4.01 4.22 1dbiA1 GLY 207 HA3 0.19 -0.01 0.42 -0.51 4.01 4.10 1dbiA1 VAL 208 H 0.26 0.22 0.18 -0.55 8.24 8.34 1dbiA1 VAL 208 HA 0.30 0.06 1.02 -0.75 4.13 4.75 1dbiA1 VAL 208 HB 0.16 -0.05 0.21 -0.04 2.12 2.40 1dbiA1 VAL 208 HG13 0.14 0.02 -0.09 -0.04 0.97 1.00 1dbiA1 VAL 208 HG23 0.20 0.02 -0.19 -0.04 0.95 0.93 1dbiA1 ASP 209 H 0.14 0.07 0.00 -0.55 8.40 8.07 1dbiA1 ASP 209 HA 0.15 -0.02 0.21 -0.75 4.63 4.21 1dbiA1 ASP 209 HB2 0.07 0.11 -0.05 -0.04 2.71 2.81 1dbiA1 ASP 209 HB3 -0.15 0.05 0.16 -0.04 2.70 2.71 1dbiA1 ILE 210 H 0.24 0.59 0.01 -0.55 8.25 8.54 1dbiA1 ILE 210 HA 0.22 0.14 0.87 -0.75 4.18 4.66 1dbiA1 ILE 210 HB 0.28 -0.00 0.03 -0.04 1.89 2.15 1dbiA1 ILE 210 HG12 0.19 -0.15 -0.55 -0.04 1.49 0.94 1dbiA1 ILE 210 HG13 0.20 0.10 -0.29 -0.04 1.21 1.18 1dbiA1 ILE 210 HG23 0.12 0.02 -0.16 -0.04 0.93 0.87 1dbiA1 ILE 210 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.51 1dbiA1 VAL 211 H 0.15 0.19 0.09 -0.55 8.24 8.12 1dbiA1 VAL 211 HA -0.09 0.19 0.54 -0.75 4.13 4.01 1dbiA1 VAL 211 HB -0.53 0.04 -0.07 -0.04 2.12 1.51 1dbiA1 VAL 211 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 1dbiA1 VAL 211 HG23 -0.41 -0.03 -0.23 -0.04 0.95 0.24 1dbiA1 SER 212 H -0.05 0.56 0.28 -0.55 8.46 8.70 1dbiA1 SER 212 HA -0.11 0.07 0.36 -0.75 4.49 4.06 1dbiA1 SER 212 HB2 -0.60 0.09 -0.24 -0.04 3.95 3.16 1dbiA1 SER 212 HB3 -1.75 -0.03 -0.04 -0.04 3.93 2.07 1dbiA1 THR 213 H -0.18 0.13 0.12 -0.55 8.28 7.80 1dbiA1 THR 213 HA -0.30 0.17 0.53 -0.75 4.39 4.04 1dbiA1 THR 213 HB -0.75 0.01 -0.05 -0.04 4.32 3.49 1dbiA1 THR 213 HG23 -0.34 -0.00 -0.02 -0.04 1.22 0.82 1dbiA1 ILE 214 H -0.14 0.60 0.12 -0.55 8.25 8.28 1dbiA1 ILE 214 HA -0.00 0.10 0.63 -0.75 4.18 4.15 1dbiA1 ILE 214 HB 0.02 -0.11 0.07 -0.04 1.89 1.82 1dbiA1 ILE 214 HG12 -0.00 -0.06 -0.50 -0.04 1.49 0.89 1dbiA1 ILE 214 HG13 -0.02 0.06 -0.38 -0.04 1.21 0.82 1dbiA1 ILE 214 HG23 0.11 0.03 -0.27 -0.04 0.93 0.76 1dbiA1 ILE 214 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1dbiA1 THR 215 H 0.00 0.07 0.02 -0.55 8.28 7.83 1dbiA1 THR 215 HA 0.01 -0.03 0.35 -0.75 4.39 3.97 1dbiA1 THR 215 HB -0.03 0.05 0.02 -0.04 4.32 4.32 1dbiA1 THR 215 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.03 1dbiA1 GLY 216 H -0.05 0.06 0.14 -0.55 8.43 8.03 1dbiA1 GLY 216 HA2 -0.08 0.04 0.30 -0.51 4.01 3.76 1dbiA1 GLY 216 HA3 -0.06 0.12 0.26 -0.51 4.01 3.83 1dbiA1 ASN 217 H -0.25 -0.01 0.03 -0.55 8.53 7.75 1dbiA1 ASN 217 HA -0.95 -0.05 0.37 -0.75 4.76 3.37 1dbiA1 ASN 217 HB2 -0.25 -0.05 -0.06 -0.04 2.88 2.48 1dbiA1 ASN 217 HB3 -0.15 0.16 0.08 -0.04 2.79 2.84 1dbiA1 ASN 217 HD21 -0.05 -0.00 0.06 -0.04 7.03 7.00 1dbiA1 ASN 217 HD22 -0.08 0.03 0.06 -0.04 7.74 7.71 1dbiA1 ARG 218 H -0.09 0.19 -0.25 -0.55 8.46 7.76 1dbiA1 ARG 218 HA -0.05 0.25 0.95 -0.75 4.34 4.73 1dbiA1 ARG 218 HB2 -0.04 0.03 -0.13 -0.04 1.90 1.72 1dbiA1 ARG 218 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 1dbiA1 ARG 218 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1dbiA1 ARG 218 HG3 -0.05 0.19 -0.43 -0.04 1.67 1.35 1dbiA1 ARG 218 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1dbiA1 ARG 218 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1dbiA1 TYR 219 H 0.07 0.33 0.19 -0.55 8.29 8.33 1dbiA1 TYR 219 HA -0.00 0.18 0.81 -0.75 4.56 4.79 1dbiA1 TYR 219 HB2 -0.14 -0.00 -0.05 -0.04 3.06 2.83 1dbiA1 TYR 219 HB3 -0.13 0.02 -0.10 -0.04 2.98 2.73 1dbiA1 TYR 219 HD2 0.09 0.02 -0.28 -0.04 7.15 6.93 1dbiA1 TYR 219 HE2 0.08 0.03 -0.09 -0.04 6.85 6.83 1dbiA1 ALA 220 H 0.06 0.73 0.28 -0.55 8.40 8.92 1dbiA1 ALA 220 HA -0.07 0.11 0.67 -0.75 4.34 4.29 1dbiA1 ALA 220 HB3 0.06 0.02 -0.13 -0.04 1.41 1.32 1dbiA1 TYR 221 H 0.13 0.13 0.13 -0.55 8.29 8.12 1dbiA1 TYR 221 HA 0.15 0.27 0.34 -0.75 4.56 4.56 1dbiA1 TYR 221 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 1dbiA1 TYR 221 HB3 0.06 -0.08 -0.12 -0.04 2.98 2.80 1dbiA1 TYR 221 HD2 0.06 -0.03 -0.28 -0.04 7.15 6.86 1dbiA1 TYR 221 HE2 0.07 0.10 -0.01 -0.04 6.85 6.97 1dbiA1 MET 222 H 0.23 0.56 0.25 -0.55 8.47 8.96 1dbiA1 MET 222 HA -0.05 0.13 0.59 -0.75 4.52 4.44 1dbiA1 MET 222 HB2 -0.75 0.04 -0.09 -0.04 2.15 1.32 1dbiA1 MET 222 HB3 -0.25 -0.01 -0.06 -0.04 2.03 1.67 1dbiA1 MET 222 HG2 -0.20 0.05 0.02 -0.04 2.63 2.46 1dbiA1 MET 222 HG3 -0.58 0.06 -0.42 -0.04 2.56 1.57 1dbiA1 MET 222 HE3 -0.00 -0.01 -0.05 -0.04 2.10 1.99 1dbiA1 SER 223 H -0.09 0.27 0.20 -0.55 8.46 8.29 1dbiA1 SER 223 HA 0.05 0.28 1.02 -0.75 4.49 5.09 1dbiA1 SER 223 HB2 -0.24 0.04 0.13 -0.04 3.95 3.84 1dbiA1 SER 223 HB3 -0.29 0.04 0.16 -0.04 3.93 3.80 1dbiA1 GLY 224 H 0.10 0.78 0.37 -0.55 8.43 9.13 1dbiA1 GLY 224 HA2 -0.31 0.06 0.39 -0.51 4.01 3.64 1dbiA1 GLY 224 HA3 -0.04 0.11 0.59 -0.51 4.01 4.16 1dbiA1 THR 225 H 0.22 0.24 0.16 -0.55 8.28 8.35 1dbiA1 THR 225 HA 0.21 0.16 0.43 -0.75 4.39 4.43 1dbiA1 THR 225 HB 0.15 0.14 0.32 -0.04 4.32 4.90 1dbiA1 THR 225 HG23 0.23 0.05 0.13 -0.04 1.22 1.59 1dbiA1 SER 226 H 0.15 0.08 -0.15 -0.55 8.46 8.00 1dbiA1 SER 226 HA 0.15 0.11 0.46 -0.75 4.49 4.45 1dbiA1 SER 226 HB2 0.29 0.03 0.09 -0.04 3.95 4.32 1dbiA1 SER 226 HB3 0.20 0.03 0.09 -0.04 3.93 4.20 1dbiA1 MET 227 H 0.14 0.25 -0.53 -0.55 8.47 7.78 1dbiA1 MET 227 HA 0.12 0.11 0.55 -0.75 4.52 4.55 1dbiA1 MET 227 HB2 0.15 0.17 0.06 -0.04 2.15 2.49 1dbiA1 MET 227 HB3 0.21 0.04 -0.09 -0.04 2.03 2.14 1dbiA1 MET 227 HG2 0.15 0.13 -0.28 -0.04 2.63 2.59 1dbiA1 MET 227 HG3 0.24 0.04 -0.17 -0.04 2.56 2.62 1dbiA1 MET 227 HE3 -0.08 0.03 -0.37 -0.04 2.10 1.65 1dbiA1 ALA 228 H 0.16 0.03 -0.21 -0.55 8.40 7.83 1dbiA1 ALA 228 HA 0.21 0.32 0.53 -0.75 4.34 4.64 1dbiA1 ALA 228 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.37 1dbiA1 SER 229 H 0.13 0.41 -0.02 -0.55 8.46 8.43 1dbiA1 SER 229 HA 0.10 0.05 0.29 -0.75 4.49 4.17 1dbiA1 SER 229 HB2 0.11 0.02 -0.12 -0.04 3.95 3.93 1dbiA1 SER 229 HB3 0.10 0.04 -0.02 -0.04 3.93 4.01 1dbiA1 PRO 230 HA 0.04 0.00 0.18 -0.51 4.44 4.15 1dbiA1 PRO 230 HB2 -0.08 0.01 -0.11 -0.04 2.28 2.07 1dbiA1 PRO 230 HB3 -0.00 0.01 0.00 -0.04 2.02 2.00 1dbiA1 PRO 230 HG2 -0.01 0.27 -0.13 -0.04 2.03 2.11 1dbiA1 PRO 230 HG3 0.00 0.00 0.05 -0.04 2.03 2.05 1dbiA1 PRO 230 HD2 0.10 -0.04 -0.59 -0.04 3.68 3.11 1dbiA1 PRO 230 HD3 0.06 0.07 -0.08 -0.04 3.65 3.67 1dbiA1 HIS 231 H 0.16 0.41 -0.44 -0.55 8.41 7.98 1dbiA1 HIS 231 HA 0.04 0.09 0.43 -0.75 4.63 4.44 1dbiA1 HIS 231 HB2 0.01 0.28 0.16 -0.04 3.26 3.68 1dbiA1 HIS 231 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 1dbiA1 HIS 231 HD2 -0.02 -0.01 -0.12 -0.04 6.97 6.78 1dbiA1 HIS 231 HE1 -0.03 -0.09 -0.04 -0.04 7.75 7.54 1dbiA1 VAL 232 H 0.12 0.35 -0.14 -0.55 8.24 8.03 1dbiA1 VAL 232 HA 0.07 0.06 0.33 -0.75 4.13 3.83 1dbiA1 VAL 232 HB 0.07 0.14 0.06 -0.04 2.12 2.35 1dbiA1 VAL 232 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 1dbiA1 VAL 232 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 1dbiA1 ALA 233 H 0.07 0.29 -0.24 -0.55 8.40 7.97 1dbiA1 ALA 233 HA 0.06 0.05 0.23 -0.75 4.34 3.92 1dbiA1 ALA 233 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 1dbiA1 GLY 234 H 0.06 0.49 -0.31 -0.55 8.43 8.12 1dbiA1 GLY 234 HA2 0.07 0.07 0.32 -0.51 4.01 3.96 1dbiA1 GLY 234 HA3 0.08 0.11 0.31 -0.51 4.01 4.00 1dbiA1 LEU 235 H 0.08 0.44 -0.23 -0.55 8.37 8.11 1dbiA1 LEU 235 HA 0.09 0.06 0.34 -0.75 4.35 4.08 1dbiA1 LEU 235 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 1dbiA1 LEU 235 HB3 0.06 0.08 0.11 -0.04 1.64 1.84 1dbiA1 LEU 235 HG 0.02 0.00 -0.24 -0.04 1.64 1.39 1dbiA1 LEU 235 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1dbiA1 LEU 235 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1dbiA1 ALA 236 H 0.06 0.46 -0.29 -0.55 8.40 8.08 1dbiA1 ALA 236 HA 0.04 0.02 0.27 -0.75 4.34 3.92 1dbiA1 ALA 236 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1dbiA1 ALA 237 H 0.05 0.43 -0.36 -0.55 8.40 7.98 1dbiA1 ALA 237 HA 0.03 0.01 0.28 -0.75 4.34 3.90 1dbiA1 ALA 237 HB3 0.05 0.05 0.01 -0.04 1.41 1.47 1dbiA1 LEU 238 H 0.08 0.43 -0.21 -0.55 8.37 8.12 1dbiA1 LEU 238 HA 0.07 -0.09 0.37 -0.75 4.35 3.95 1dbiA1 LEU 238 HB2 0.09 0.12 0.15 -0.04 1.64 1.96 1dbiA1 LEU 238 HB3 0.11 -0.00 0.01 -0.04 1.64 1.71 1dbiA1 LEU 238 HG 0.17 0.19 -0.05 -0.04 1.64 1.91 1dbiA1 LEU 238 HD13 0.21 0.03 0.00 -0.04 0.93 1.13 1dbiA1 LEU 238 HD23 0.24 0.03 -0.17 -0.04 0.89 0.95 1dbiA1 LEU 239 H 0.04 0.48 -0.22 -0.55 8.37 8.13 1dbiA1 LEU 239 HA 0.03 0.05 0.24 -0.75 4.35 3.92 1dbiA1 LEU 239 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 1dbiA1 LEU 239 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.52 1dbiA1 LEU 239 HG 0.03 0.08 0.00 -0.04 1.64 1.71 1dbiA1 LEU 239 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 1dbiA1 LEU 239 HD23 0.02 -0.04 -0.30 -0.04 0.89 0.52 1dbiA1 ALA 240 H 0.02 0.44 -0.18 -0.55 8.40 8.13 1dbiA1 ALA 240 HA -0.00 0.17 0.38 -0.75 4.34 4.13 1dbiA1 ALA 240 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1dbiA1 SER 241 H 0.02 0.37 -0.40 -0.55 8.46 7.91 1dbiA1 SER 241 HA -0.00 0.04 0.38 -0.75 4.49 4.15 1dbiA1 SER 241 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 1dbiA1 SER 241 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 1dbiA1 GLN 242 H 0.01 0.34 -0.38 -0.55 8.47 7.90 1dbiA1 GLN 242 HA 0.00 0.10 0.56 -0.75 4.36 4.27 1dbiA1 GLN 242 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 1dbiA1 GLN 242 HB3 0.01 -0.04 0.16 -0.04 2.02 2.10 1dbiA1 GLN 242 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.34 1dbiA1 GLN 242 HG3 0.02 0.07 -0.00 -0.04 2.39 2.44 1dbiA1 GLN 242 HE21 0.01 0.44 0.14 -0.04 6.97 7.51 1dbiA1 GLN 242 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.60 1dbiA1 GLY 243 H -0.01 0.39 -0.54 -0.55 8.43 7.73 1dbiA1 GLY 243 HA2 -0.02 0.06 0.27 -0.51 4.01 3.81 1dbiA1 GLY 243 HA3 -0.01 0.01 0.36 -0.51 4.01 3.85 1dbiA1 ARG 244 H -0.00 0.21 -0.32 -0.55 8.46 7.79 1dbiA1 ARG 244 HA -0.00 -0.02 0.43 -0.75 4.34 4.00 1dbiA1 ARG 244 HB2 0.01 0.03 -0.14 -0.04 1.90 1.76 1dbiA1 ARG 244 HB3 0.02 -0.15 -0.09 -0.04 1.80 1.54 1dbiA1 ARG 244 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.57 1dbiA1 ARG 244 HG3 0.01 0.09 -0.08 -0.04 1.67 1.66 1dbiA1 ARG 244 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.04 1dbiA1 ARG 244 HD3 0.06 -0.04 -0.12 -0.04 3.22 3.08 1dbiA1 ASN 245 H -0.03 0.02 0.16 -0.55 8.53 8.14 1dbiA1 ASN 245 HA -0.08 0.31 0.65 -0.75 4.76 4.88 1dbiA1 ASN 245 HB2 -0.13 -0.05 0.20 -0.04 2.88 2.85 1dbiA1 ASN 245 HB3 -0.07 0.15 0.14 -0.04 2.79 2.96 1dbiA1 ASN 245 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.00 1dbiA1 ASN 245 HD22 -0.04 0.11 0.07 -0.04 7.74 7.84 1dbiA1 ASN 246 H -0.25 0.26 0.14 -0.55 8.53 8.14 1dbiA1 ASN 246 HA -0.12 0.10 0.18 -0.75 4.76 4.17 1dbiA1 ASN 246 HB2 -0.64 -0.03 -0.12 -0.04 2.88 2.05 1dbiA1 ASN 246 HB3 -0.37 0.35 -0.18 -0.04 2.79 2.55 1dbiA1 ASN 246 HD21 -1.58 0.27 0.13 -0.04 7.03 5.82 1dbiA1 ASN 246 HD22 -1.24 0.38 -0.07 -0.04 7.74 6.77 1dbiA1 ILE 247 H -0.16 0.11 -0.11 -0.55 8.25 7.54 1dbiA1 ILE 247 HA 0.34 0.09 0.26 -0.75 4.18 4.12 1dbiA1 ILE 247 HB 0.03 -0.03 0.09 -0.04 1.89 1.94 1dbiA1 ILE 247 HG12 0.43 0.03 0.01 -0.04 1.49 1.92 1dbiA1 ILE 247 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.15 1dbiA1 ILE 247 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 1dbiA1 ILE 247 HD13 0.09 0.02 0.01 -0.04 0.88 0.96 1dbiA1 GLU 248 H 0.01 0.07 -0.29 -0.55 8.60 7.84 1dbiA1 GLU 248 HA 0.07 0.06 0.30 -0.75 4.29 3.96 1dbiA1 GLU 248 HB2 0.01 0.05 0.10 -0.04 2.09 2.20 1dbiA1 GLU 248 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1dbiA1 GLU 248 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1dbiA1 GLU 248 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 1dbiA1 ILE 249 H 0.02 0.56 -0.24 -0.55 8.25 8.03 1dbiA1 ILE 249 HA 0.01 0.05 0.26 -0.75 4.18 3.75 1dbiA1 ILE 249 HB 0.03 0.07 0.02 -0.04 1.89 1.97 1dbiA1 ILE 249 HG12 0.01 -0.10 -0.20 -0.04 1.49 1.16 1dbiA1 ILE 249 HG13 0.00 -0.01 -0.31 -0.04 1.21 0.85 1dbiA1 ILE 249 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1dbiA1 ILE 249 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 1dbiA1 ARG 250 H 0.11 0.53 -0.15 -0.55 8.46 8.40 1dbiA1 ARG 250 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 1dbiA1 ARG 250 HB2 0.31 0.04 0.10 -0.04 1.90 2.30 1dbiA1 ARG 250 HB3 0.20 0.10 0.17 -0.04 1.80 2.23 1dbiA1 ARG 250 HG2 -0.02 -0.00 -0.20 -0.04 1.67 1.41 1dbiA1 ARG 250 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 1dbiA1 ARG 250 HD2 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1dbiA1 ARG 250 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1dbiA1 GLN 251 H 0.02 0.53 -0.14 -0.55 8.47 8.33 1dbiA1 GLN 251 HA -0.14 -0.03 0.28 -0.75 4.36 3.71 1dbiA1 GLN 251 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 1dbiA1 GLN 251 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1dbiA1 GLN 251 HG2 -0.15 0.02 -0.12 -0.04 2.40 2.10 1dbiA1 GLN 251 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1dbiA1 GLN 251 HE21 0.15 -0.03 -0.03 -0.04 6.97 7.01 1dbiA1 GLN 251 HE22 0.12 0.05 -0.01 -0.04 7.69 7.81 1dbiA1 ALA 252 H -0.13 0.51 -0.18 -0.55 8.40 8.06 1dbiA1 ALA 252 HA -0.86 0.02 0.27 -0.75 4.34 3.01 1dbiA1 ALA 252 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1dbiA1 ILE 253 H -0.13 0.45 -0.22 -0.55 8.25 7.81 1dbiA1 ILE 253 HA -0.08 0.01 0.29 -0.75 4.18 3.64 1dbiA1 ILE 253 HB -0.06 0.15 0.13 -0.04 1.89 2.06 1dbiA1 ILE 253 HG12 -0.01 -0.09 -0.10 -0.04 1.49 1.25 1dbiA1 ILE 253 HG13 -0.02 0.19 -0.03 -0.04 1.21 1.30 1dbiA1 ILE 253 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.65 1dbiA1 ILE 253 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.69 1dbiA1 GLU 254 H -0.24 0.49 -0.09 -0.55 8.60 8.21 1dbiA1 GLU 254 HA -0.27 0.01 0.27 -0.75 4.29 3.54 1dbiA1 GLU 254 HB2 -0.54 0.07 0.10 -0.04 2.09 1.67 1dbiA1 GLU 254 HB3 -1.81 -0.03 -0.00 -0.04 1.99 0.10 1dbiA1 GLU 254 HG2 -0.32 -0.09 -0.07 -0.04 2.34 1.82 1dbiA1 GLU 254 HG3 -0.23 0.13 0.05 -0.04 2.34 2.25 1dbiA1 GLN 255 H -0.32 0.63 0.05 -0.55 8.47 8.28 1dbiA1 GLN 255 HA -0.06 0.04 0.34 -0.75 4.36 3.93 1dbiA1 GLN 255 HB2 -0.52 0.11 0.04 -0.04 2.15 1.75 1dbiA1 GLN 255 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 1dbiA1 GLN 255 HG2 -0.18 0.07 0.13 -0.04 2.40 2.37 1dbiA1 GLN 255 HG3 0.01 -0.06 0.02 -0.04 2.39 2.32 1dbiA1 GLN 255 HE21 0.14 -0.02 -0.05 -0.04 6.97 7.00 1dbiA1 GLN 255 HE22 -0.10 -0.02 -0.03 -0.04 7.69 7.50 1dbiA1 THR 256 H -0.18 0.24 -0.50 -0.55 8.28 7.29 1dbiA1 THR 256 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1dbiA1 THR 256 HB -0.02 -0.17 -0.00 -0.04 4.32 4.09 1dbiA1 THR 256 HG23 -0.06 0.05 -0.22 -0.04 1.22 0.95 1dbiA1 ALA 257 H -0.02 0.29 -0.35 -0.55 8.40 7.77 1dbiA1 ALA 257 HA 0.02 -0.09 0.51 -0.75 4.34 4.03 1dbiA1 ALA 257 HB3 0.05 0.02 -0.32 -0.04 1.41 1.12 1dbiA1 ASP 258 H 0.04 0.47 0.24 -0.55 8.40 8.60 1dbiA1 ASP 258 HA 0.04 0.07 0.62 -0.75 4.63 4.61 1dbiA1 ASP 258 HB2 0.06 0.03 0.21 -0.04 2.71 2.98 1dbiA1 ASP 258 HB3 0.06 -0.07 0.02 -0.04 2.70 2.67 1dbiA1 LYS 259 H 0.06 0.18 0.14 -0.55 8.42 8.25 1dbiA1 LYS 259 HA 0.13 0.11 0.56 -0.75 4.32 4.36 1dbiA1 LYS 259 HB2 0.05 -0.07 0.21 -0.04 1.87 2.03 1dbiA1 LYS 259 HB3 0.06 -0.04 0.11 -0.04 1.79 1.89 1dbiA1 LYS 259 HG2 0.09 0.11 0.03 -0.04 1.46 1.64 1dbiA1 LYS 259 HG3 0.08 0.18 0.07 -0.04 1.46 1.75 1dbiA1 LYS 259 HD2 0.05 -0.01 0.06 -0.04 1.69 1.75 1dbiA1 LYS 259 HD3 0.04 -0.09 0.04 -0.04 1.68 1.63 1dbiA1 LYS 259 HE2 0.07 0.11 0.05 -0.04 2.99 3.18 1dbiA1 LYS 259 HE3 0.07 0.03 0.05 -0.04 2.99 3.10 1dbiA1 ILE 260 H 0.14 0.33 0.05 -0.55 8.25 8.22 1dbiA1 ILE 260 HA 0.08 0.06 0.30 -0.75 4.18 3.87 1dbiA1 ILE 260 HB 0.09 -0.03 0.12 -0.04 1.89 2.04 1dbiA1 ILE 260 HG12 0.12 -0.04 -0.00 -0.04 1.49 1.52 1dbiA1 ILE 260 HG13 0.39 0.08 -0.40 -0.04 1.21 1.23 1dbiA1 ILE 260 HG23 0.06 0.04 -0.02 -0.04 0.93 0.96 1dbiA1 ILE 260 HD13 -0.04 0.05 -0.04 -0.04 0.88 0.81 1dbiA1 SER 261 H 0.07 0.11 0.12 -0.55 8.46 8.21 1dbiA1 SER 261 HA 0.03 0.03 0.45 -0.75 4.49 4.24 1dbiA1 SER 261 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1dbiA1 SER 261 HB3 0.03 0.02 0.19 -0.04 3.93 4.13 1dbiA1 GLY 262 H -0.04 0.20 0.18 -0.55 8.43 8.22 1dbiA1 GLY 262 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 1dbiA1 GLY 262 HA3 -0.34 0.17 0.62 -0.51 4.01 3.95 1dbiA1 THR 263 H -0.07 0.55 -0.06 -0.55 8.28 8.15 1dbiA1 THR 263 HA -0.24 0.07 0.34 -0.75 4.39 3.80 1dbiA1 THR 263 HB 0.03 -0.02 -0.00 -0.04 4.32 4.29 1dbiA1 THR 263 HG23 0.05 0.02 -0.25 -0.04 1.22 1.00 1dbiA1 GLY 264 H -0.15 0.69 0.35 -0.55 8.43 8.77 1dbiA1 GLY 264 HA2 -0.11 0.04 0.38 -0.51 4.01 3.82 1dbiA1 GLY 264 HA3 -0.09 0.14 0.72 -0.51 4.01 4.26 1dbiA1 THR 265 H -0.26 0.34 -0.12 -0.55 8.28 7.69 1dbiA1 THR 265 HA -0.20 0.18 0.94 -0.75 4.39 4.55 1dbiA1 THR 265 HB -0.27 -0.02 0.02 -0.04 4.32 4.01 1dbiA1 THR 265 HG23 -0.53 -0.02 -0.11 -0.04 1.22 0.52 1dbiA1 TYR 266 H -0.32 0.66 0.26 -0.55 8.29 8.34 1dbiA1 TYR 266 HA -0.02 0.04 0.71 -0.75 4.56 4.54 1dbiA1 TYR 266 HB2 -0.65 0.07 0.06 -0.04 3.06 2.50 1dbiA1 TYR 266 HB3 -0.09 -0.01 0.05 -0.04 2.98 2.89 1dbiA1 TYR 266 HD2 -0.44 -0.00 0.03 -0.04 7.15 6.70 1dbiA1 TYR 266 HE2 -0.42 0.00 -0.04 -0.04 6.85 6.35 1dbiA1 PHE 267 H -0.46 0.28 -0.02 -0.55 8.34 7.59 1dbiA1 PHE 267 HA -0.14 0.34 0.33 -0.75 4.62 4.40 1dbiA1 PHE 267 HB2 -0.03 0.02 -0.21 -0.04 3.15 2.89 1dbiA1 PHE 267 HB3 -0.06 0.04 -0.05 -0.04 3.06 2.95 1dbiA1 PHE 267 HD2 0.01 0.06 -0.37 -0.04 7.28 6.94 1dbiA1 PHE 267 HE2 -0.02 0.02 -0.22 -0.04 7.38 7.12 1dbiA1 PHE 267 HZ -0.01 0.27 -0.21 -0.04 7.32 7.33 1dbiA1 LYS 268 H 0.04 0.81 0.23 -0.55 8.42 8.94 1dbiA1 LYS 268 HA -0.14 -0.03 0.71 -0.75 4.32 4.11 1dbiA1 LYS 268 HB2 -0.15 0.27 0.13 -0.04 1.87 2.08 1dbiA1 LYS 268 HB3 -0.22 0.00 0.21 -0.04 1.79 1.75 1dbiA1 LYS 268 HG2 -1.20 0.03 -0.27 -0.04 1.46 -0.02 1dbiA1 LYS 268 HG3 -0.36 -0.07 0.03 -0.04 1.46 1.02 1dbiA1 LYS 268 HD2 -0.28 -0.00 -0.00 -0.04 1.69 1.36 1dbiA1 LYS 268 HD3 -0.47 -0.04 -0.03 -0.04 1.68 1.10 1dbiA1 LYS 268 HE2 -0.13 -0.07 -0.01 -0.04 2.99 2.75 1dbiA1 LYS 268 HE3 -0.08 0.24 0.01 -0.04 2.99 3.13 1dbiA1 TYR 269 H 0.16 0.62 0.29 -0.55 8.29 8.81 1dbiA1 TYR 269 HA 0.06 0.19 0.91 -0.75 4.56 4.96 1dbiA1 TYR 269 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 1dbiA1 TYR 269 HB3 0.02 0.28 0.08 -0.04 2.98 3.33 1dbiA1 TYR 269 HD2 0.02 0.09 0.02 -0.04 7.15 7.24 1dbiA1 TYR 269 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 1dbiA1 GLY 270 H 0.22 0.12 0.10 -0.55 8.43 8.33 1dbiA1 GLY 270 HA2 0.27 -0.06 0.14 -0.51 4.01 3.85 1dbiA1 GLY 270 HA3 0.13 0.36 0.69 -0.51 4.01 4.68 1dbiA1 ARG 271 H 0.00 0.64 0.28 -0.55 8.46 8.83 1dbiA1 ARG 271 HA -0.16 0.14 0.92 -0.75 4.34 4.49 1dbiA1 ARG 271 HB2 -0.14 -0.08 0.03 -0.04 1.90 1.67 1dbiA1 ARG 271 HB3 -0.02 0.02 0.16 -0.04 1.80 1.91 1dbiA1 ARG 271 HG2 -0.11 0.12 -0.01 -0.04 1.67 1.63 1dbiA1 ARG 271 HG3 -0.10 -0.13 -0.10 -0.04 1.67 1.30 1dbiA1 ARG 271 HD2 -0.01 0.31 -0.07 -0.04 3.22 3.40 1dbiA1 ARG 271 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 1dbiA1 ILE 272 H -0.05 0.38 0.28 -0.55 8.25 8.31 1dbiA1 ILE 272 HA 0.00 0.11 0.40 -0.75 4.18 3.94 1dbiA1 ILE 272 HB 0.01 0.01 -0.00 -0.04 1.89 1.87 1dbiA1 ILE 272 HG12 -0.02 0.05 0.14 -0.04 1.49 1.62 1dbiA1 ILE 272 HG13 -0.01 -0.02 0.13 -0.04 1.21 1.27 1dbiA1 ILE 272 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 1dbiA1 ILE 272 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1dbiA1 ASN 273 H 0.02 0.33 0.11 -0.55 8.53 8.45 1dbiA1 ASN 273 HA 0.18 0.22 0.77 -0.75 4.76 5.18 1dbiA1 ASN 273 HB2 0.07 0.03 0.13 -0.04 2.88 3.07 1dbiA1 ASN 273 HB3 0.02 0.18 0.25 -0.04 2.79 3.21 1dbiA1 ASN 273 HD21 -0.46 -0.03 0.01 -0.04 7.03 6.51 1dbiA1 ASN 273 HD22 -0.04 0.04 0.04 -0.04 7.74 7.73 1dbiA1 SER 274 H 0.10 0.84 0.16 -0.55 8.46 9.01 1dbiA1 SER 274 HA 0.03 0.05 0.29 -0.75 4.49 4.11 1dbiA1 SER 274 HB2 0.03 0.01 -0.15 -0.04 3.95 3.79 1dbiA1 SER 274 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1dbiA1 TYR 275 H 0.20 0.14 -0.09 -0.55 8.29 7.99 1dbiA1 TYR 275 HA 0.05 0.10 0.40 -0.75 4.56 4.36 1dbiA1 TYR 275 HB2 0.10 0.10 0.11 -0.04 3.06 3.34 1dbiA1 TYR 275 HB3 -0.05 -0.04 0.09 -0.04 2.98 2.93 1dbiA1 TYR 275 HD2 0.00 -0.01 -0.26 -0.04 7.15 6.84 1dbiA1 TYR 275 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 1dbiA1 ASN 276 H 0.00 0.09 -0.17 -0.55 8.53 7.90 1dbiA1 ASN 276 HA -0.23 0.08 0.33 -0.75 4.76 4.19 1dbiA1 ASN 276 HB2 -0.02 0.16 0.11 -0.04 2.88 3.08 1dbiA1 ASN 276 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 1dbiA1 ASN 276 HD21 -0.06 -0.06 -0.00 -0.04 7.03 6.87 1dbiA1 ASN 276 HD22 -0.03 0.14 0.02 -0.04 7.74 7.84 1dbiA1 ALA 277 H -0.04 0.27 -0.34 -0.55 8.40 7.74 1dbiA1 ALA 277 HA -0.05 0.14 0.38 -0.75 4.34 4.05 1dbiA1 ALA 277 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 1dbiA1 VAL 278 H -0.06 0.47 -0.09 -0.55 8.24 8.02 1dbiA1 VAL 278 HA 0.00 0.07 0.37 -0.75 4.13 3.82 1dbiA1 VAL 278 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 1dbiA1 VAL 278 HG13 0.04 0.02 -0.02 -0.04 0.97 0.98 1dbiA1 VAL 278 HG23 -0.02 0.04 0.08 -0.04 0.95 1.00 1dbiA1 THR 279 H -0.16 0.26 -0.54 -0.55 8.28 7.29 1dbiA1 THR 279 HA -0.07 0.17 0.85 -0.75 4.39 4.59 1dbiA1 THR 279 HB -0.13 -0.07 0.15 -0.04 4.32 4.23 1dbiA1 THR 279 HG23 -0.30 -0.00 -0.10 -0.04 1.22 0.77 1dbiA1 TYR 280 H 0.07 0.35 -0.41 -0.55 8.29 7.75 1dbiA1 TYR 280 HA -0.05 0.06 0.29 -0.75 4.56 4.10 1dbiA1 TYR 280 HB2 -0.05 0.15 0.15 -0.04 3.06 3.26 1dbiA1 TYR 280 HB3 -0.04 0.08 0.13 -0.04 2.98 3.11 1dbiA1 TYR 280 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1dbiA1 TYR 280 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70