============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 39.381 17.590 13.808 -99.200 -91.000 PHE 19 1.000 28.284 -3.239 4.283 -99.200 -91.000 TRP 27 1.040 42.441 -11.179 -8.458 -99.200 -91.000 TRP6 27 1.020 42.342 -9.377 -9.977 -99.200 -91.000 PHE 36 1.000 35.679 -1.459 -3.889 -99.200 -91.000 TYR 39 0.840 32.912 1.443 -9.320 -99.200 -91.000 TYR 43 0.840 41.792 9.127 3.178 -99.200 -91.000 PHE 63 1.000 34.969 -0.701 6.203 -99.200 -91.000 PHE 66 1.000 35.412 6.060 -3.878 -99.200 -91.000 TYR 67 0.840 40.421 14.750 -0.967 -99.200 -91.000 HIS 80 0.900 20.607 4.480 -6.687 -99.200 -91.000 HIS 89 0.900 30.276 -20.090 -9.482 -99.200 -91.000 HIS 90 0.900 33.101 -15.644 -11.850 -99.200 -91.000 PHE 111 1.000 1.018 -3.629 -6.111 -99.200 -91.000 PHE 128 1.000 -2.518 2.339 4.300 -99.200 -91.000 PHE 131 1.000 -3.645 0.448 9.315 -99.200 -91.000 PHE 152 1.000 3.030 1.252 -5.987 -99.200 -91.000 PHE 155 1.000 2.572 2.562 8.898 -99.200 -91.000 HIS 169 0.900 -3.408 -10.529 1.704 -99.200 -91.000 PHE 185 1.000 7.381 -3.926 4.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhsA1 MET 1 HA 0.00 -0.03 0.15 -0.75 4.52 3.88 2dhsA1 MET 1 HB2 0.01 -0.00 -0.06 -0.04 2.15 2.05 2dhsA1 MET 1 HB3 0.01 -0.09 0.07 -0.04 2.03 1.97 2dhsA1 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.62 2dhsA1 MET 1 HG3 0.01 0.01 0.01 -0.04 2.56 2.54 2dhsA1 MET 1 HE3 0.00 -0.02 0.04 -0.04 2.10 2.09 2dhsA1 ASN 2 H 0.01 0.16 0.07 -0.55 8.53 8.22 2dhsA1 ASN 2 HA 0.01 0.18 0.91 -0.75 4.76 5.10 2dhsA1 ASN 2 HB2 0.00 0.07 -0.10 -0.04 2.88 2.81 2dhsA1 ASN 2 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 2dhsA1 ASN 2 HD21 0.01 -0.01 -0.18 -0.04 7.03 6.81 2dhsA1 ASN 2 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.54 2dhsA1 GLY 3 H 0.02 0.28 0.10 -0.55 8.43 8.28 2dhsA1 GLY 3 HA2 0.02 0.11 0.66 -0.51 4.01 4.29 2dhsA1 GLY 3 HA3 0.02 0.06 0.25 -0.51 4.01 3.84 2dhsA1 THR 4 H 0.02 0.23 0.04 -0.55 8.28 8.02 2dhsA1 THR 4 HA 0.03 0.17 0.85 -0.75 4.39 4.70 2dhsA1 THR 4 HB 0.02 0.02 0.15 -0.04 4.32 4.46 2dhsA1 THR 4 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2dhsA1 LEU 5 H 0.05 0.35 -0.26 -0.55 8.37 7.97 2dhsA1 LEU 5 HA 0.04 0.14 0.38 -0.75 4.35 4.15 2dhsA1 LEU 5 HB2 0.16 -0.06 -0.17 -0.04 1.64 1.52 2dhsA1 LEU 5 HB3 0.19 0.08 0.02 -0.04 1.64 1.89 2dhsA1 LEU 5 HG 0.05 -0.09 -0.14 -0.04 1.64 1.43 2dhsA1 LEU 5 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 2dhsA1 LEU 5 HD23 0.06 0.02 -0.05 -0.04 0.89 0.87 2dhsA1 ASP 6 H 0.04 -0.02 -0.63 -0.55 8.40 7.24 2dhsA1 ASP 6 HA 0.01 -0.01 0.26 -0.75 4.63 4.14 2dhsA1 ASP 6 HB2 -0.07 0.02 -0.20 -0.04 2.71 2.43 2dhsA1 ASP 6 HB3 -0.23 0.26 0.18 -0.04 2.70 2.87 2dhsA1 HIS 7 H 0.20 0.17 -1.27 -0.55 8.41 6.96 2dhsA1 HIS 7 HA 0.02 0.20 0.69 -0.75 4.63 4.78 2dhsA1 HIS 7 HB2 0.01 -0.06 -0.12 -0.04 3.26 3.06 2dhsA1 HIS 7 HB3 0.01 0.06 -0.12 -0.04 3.20 3.11 2dhsA1 HIS 7 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 2dhsA1 HIS 7 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2dhsA1 PRO 8 HA 0.05 0.12 0.38 -0.51 4.44 4.48 2dhsA1 PRO 8 HB2 0.05 0.08 -0.02 -0.04 2.28 2.35 2dhsA1 PRO 8 HB3 0.07 -0.00 0.06 -0.04 2.02 2.11 2dhsA1 PRO 8 HG2 0.09 0.03 -0.01 -0.04 2.03 2.09 2dhsA1 PRO 8 HG3 0.09 0.06 0.01 -0.04 2.03 2.15 2dhsA1 PRO 8 HD2 0.10 0.19 -0.08 -0.04 3.68 3.84 2dhsA1 PRO 8 HD3 0.10 -0.04 -0.22 -0.04 3.65 3.45 2dhsA1 ASP 9 H 0.06 -0.07 -0.29 -0.55 8.40 7.56 2dhsA1 ASP 9 HA 0.02 0.20 0.66 -0.75 4.63 4.76 2dhsA1 ASP 9 HB2 0.05 0.07 -0.18 -0.04 2.71 2.61 2dhsA1 ASP 9 HB3 0.07 -0.06 -0.02 -0.04 2.70 2.65 2dhsA1 GLN 10 H 0.05 -0.03 0.05 -0.55 8.47 7.99 2dhsA1 GLN 10 HA 0.02 0.27 0.91 -0.75 4.36 4.81 2dhsA1 GLN 10 HB2 -0.00 0.06 0.11 -0.04 2.15 2.27 2dhsA1 GLN 10 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2dhsA1 GLN 10 HG2 -0.07 0.05 0.07 -0.04 2.40 2.41 2dhsA1 GLN 10 HG3 0.02 -0.10 0.11 -0.04 2.39 2.38 2dhsA1 GLN 10 HE21 0.02 0.13 0.09 -0.04 6.97 7.17 2dhsA1 GLN 10 HE22 -0.04 0.00 0.05 -0.04 7.69 7.66 2dhsA1 PRO 11 HA 0.12 0.14 0.51 -0.51 4.44 4.70 2dhsA1 PRO 11 HB2 0.03 -0.00 0.19 -0.04 2.28 2.46 2dhsA1 PRO 11 HB3 -0.03 0.06 0.04 -0.04 2.02 2.05 2dhsA1 PRO 11 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 2dhsA1 PRO 11 HG3 -0.02 0.08 0.03 -0.04 2.03 2.07 2dhsA1 PRO 11 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 2dhsA1 PRO 11 HD3 0.01 0.46 0.26 -0.04 3.65 4.33 2dhsA1 ASP 12 H 0.02 0.21 -0.74 -0.55 8.40 7.35 2dhsA1 ASP 12 HA 0.02 0.09 0.52 -0.75 4.63 4.51 2dhsA1 ASP 12 HB2 -0.00 -0.07 0.01 -0.04 2.71 2.61 2dhsA1 ASP 12 HB3 0.00 0.22 -0.06 -0.04 2.70 2.82 2dhsA1 LEU 13 H 0.00 0.24 0.06 -0.55 8.37 8.13 2dhsA1 LEU 13 HA -0.00 0.17 0.64 -0.75 4.35 4.40 2dhsA1 LEU 13 HB2 0.01 -0.00 0.18 -0.04 1.64 1.78 2dhsA1 LEU 13 HB3 0.00 0.06 0.08 -0.04 1.64 1.75 2dhsA1 LEU 13 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2dhsA1 LEU 13 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2dhsA1 LEU 13 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 2dhsA1 ASP 14 H -0.01 0.14 -0.92 -0.55 8.40 7.06 2dhsA1 ASP 14 HA -0.01 0.13 0.40 -0.75 4.63 4.39 2dhsA1 ASP 14 HB2 -0.01 -0.04 0.00 -0.04 2.71 2.62 2dhsA1 ASP 14 HB3 -0.03 0.02 -0.04 -0.04 2.70 2.61 2dhsA1 ALA 15 H -0.02 -0.01 -0.81 -0.55 8.40 7.01 2dhsA1 ALA 15 HA -0.04 -0.00 0.29 -0.75 4.34 3.83 2dhsA1 ALA 15 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2dhsA1 ILE 16 H 0.06 0.20 0.04 -0.55 8.25 7.99 2dhsA1 ILE 16 HA 0.02 0.09 0.34 -0.75 4.18 3.88 2dhsA1 ILE 16 HB 0.00 0.07 -0.47 -0.04 1.89 1.46 2dhsA1 ILE 16 HG12 -0.03 0.14 0.13 -0.04 1.49 1.69 2dhsA1 ILE 16 HG13 -0.10 -0.03 -0.03 -0.04 1.21 1.00 2dhsA1 ILE 16 HG23 0.03 -0.08 -0.25 -0.04 0.93 0.58 2dhsA1 ILE 16 HD13 -0.02 -0.09 -0.01 -0.04 0.88 0.72 2dhsA1 LYS 17 H 0.04 0.23 0.15 -0.55 8.42 8.29 2dhsA1 LYS 17 HA 0.14 0.29 1.09 -0.75 4.32 5.09 2dhsA1 LYS 17 HB2 0.05 -0.02 0.10 -0.04 1.87 1.96 2dhsA1 LYS 17 HB3 0.09 -0.01 -0.01 -0.04 1.79 1.82 2dhsA1 LYS 17 HG2 0.11 0.05 0.02 -0.04 1.46 1.59 2dhsA1 LYS 17 HG3 0.07 -0.02 -0.21 -0.04 1.46 1.26 2dhsA1 LYS 17 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 2dhsA1 LYS 17 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2dhsA1 LYS 17 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2dhsA1 LYS 17 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2dhsA1 MET 18 H 0.16 0.52 0.37 -0.55 8.47 8.98 2dhsA1 MET 18 HA 0.12 0.10 1.14 -0.75 4.52 5.12 2dhsA1 MET 18 HB2 0.16 -0.09 0.11 -0.04 2.15 2.29 2dhsA1 MET 18 HB3 0.16 0.09 -0.02 -0.04 2.03 2.22 2dhsA1 MET 18 HG2 0.03 0.07 -0.20 -0.04 2.63 2.48 2dhsA1 MET 18 HG3 0.14 -0.05 -0.39 -0.04 2.56 2.22 2dhsA1 MET 18 HE3 -0.04 0.02 -0.18 -0.04 2.10 1.86 2dhsA1 PHE 19 H 0.21 0.87 0.47 -0.55 8.34 9.34 2dhsA1 PHE 19 HA 0.13 0.15 1.07 -0.75 4.62 5.21 2dhsA1 PHE 19 HB2 0.03 -0.14 -0.07 -0.04 3.15 2.93 2dhsA1 PHE 19 HB3 0.03 0.03 0.08 -0.04 3.06 3.16 2dhsA1 PHE 19 HD2 0.02 -0.01 -0.26 -0.04 7.28 6.98 2dhsA1 PHE 19 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 2dhsA1 PHE 19 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 2dhsA1 VAL 20 H -0.12 0.37 0.35 -0.55 8.24 8.30 2dhsA1 VAL 20 HA 0.21 0.45 1.25 -0.75 4.13 5.28 2dhsA1 VAL 20 HB 0.14 -0.17 0.14 -0.04 2.12 2.19 2dhsA1 VAL 20 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.88 2dhsA1 VAL 20 HG23 0.33 0.01 -0.16 -0.04 0.95 1.08 2dhsA1 GLY 21 H 0.14 0.64 0.37 -0.55 8.43 9.04 2dhsA1 GLY 21 HA2 0.12 0.17 1.05 -0.51 4.01 4.84 2dhsA1 GLY 21 HA3 0.15 0.00 0.33 -0.51 4.01 3.98 2dhsA1 GLN 22 H 0.05 0.40 0.28 -0.55 8.47 8.66 2dhsA1 GLN 22 HA 0.01 0.05 0.39 -0.75 4.36 4.06 2dhsA1 GLN 22 HB2 0.02 -0.08 -0.18 -0.04 2.15 1.87 2dhsA1 GLN 22 HB3 0.01 0.11 0.31 -0.04 2.02 2.41 2dhsA1 GLN 22 HG2 -0.03 0.18 0.07 -0.04 2.40 2.58 2dhsA1 GLN 22 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.31 2dhsA1 GLN 22 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 2dhsA1 GLN 22 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2dhsA1 VAL 23 H 0.02 0.27 0.17 -0.55 8.24 8.16 2dhsA1 VAL 23 HA -0.01 0.25 0.79 -0.75 4.13 4.41 2dhsA1 VAL 23 HB 0.06 0.02 -0.15 -0.04 2.12 2.00 2dhsA1 VAL 23 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.73 2dhsA1 VAL 23 HG23 0.01 -0.06 -0.12 -0.04 0.95 0.73 2dhsA1 PRO 24 HA -0.05 0.15 0.31 -0.51 4.44 4.34 2dhsA1 PRO 24 HB2 -0.16 -0.20 0.06 -0.04 2.28 1.94 2dhsA1 PRO 24 HB3 -0.10 0.07 0.06 -0.04 2.02 2.02 2dhsA1 PRO 24 HG2 -0.16 -0.00 0.03 -0.04 2.03 1.85 2dhsA1 PRO 24 HG3 -0.06 0.11 0.03 -0.04 2.03 2.07 2dhsA1 PRO 24 HD2 -0.06 0.02 0.15 -0.04 3.68 3.76 2dhsA1 PRO 24 HD3 -0.04 0.36 0.04 -0.04 3.65 3.98 2dhsA1 ARG 25 H -0.03 0.05 -0.35 -0.55 8.46 7.57 2dhsA1 ARG 25 HA 0.04 -0.05 0.21 -0.75 4.34 3.78 2dhsA1 ARG 25 HB2 0.01 0.33 -0.11 -0.04 1.90 2.09 2dhsA1 ARG 25 HB3 0.03 -0.05 0.20 -0.04 1.80 1.94 2dhsA1 ARG 25 HG2 0.01 0.26 -0.14 -0.04 1.67 1.76 2dhsA1 ARG 25 HG3 0.02 -0.09 -0.00 -0.04 1.67 1.55 2dhsA1 ARG 25 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 2dhsA1 ARG 25 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.04 2dhsA1 THR 26 H -0.05 -0.06 -0.64 -0.55 8.28 6.98 2dhsA1 THR 26 HA 0.09 0.18 0.49 -0.75 4.39 4.40 2dhsA1 THR 26 HB 0.02 0.10 0.00 -0.04 4.32 4.40 2dhsA1 THR 26 HG23 -0.31 -0.04 -0.12 -0.04 1.22 0.71 2dhsA1 TRP 27 H 0.17 -0.08 -0.41 -0.55 7.97 7.10 2dhsA1 TRP 27 HA 0.01 0.25 0.81 -0.75 4.62 4.93 2dhsA1 TRP 27 HB2 0.01 -0.00 -0.06 -0.04 3.23 3.14 2dhsA1 TRP 27 HB3 0.01 -0.24 0.11 -0.04 3.23 3.06 2dhsA1 TRP 27 HD1 0.01 0.31 -0.58 -0.04 7.22 6.92 2dhsA1 TRP 27 HE1 0.01 0.04 -0.09 -0.04 10.20 10.12 2dhsA1 TRP 27 HE3 -0.00 -0.06 -0.17 -0.04 7.59 7.32 2dhsA1 TRP 27 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.37 2dhsA1 TRP 27 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 2dhsA1 TRP 27 HH2 -0.02 0.03 -0.04 -0.04 7.19 7.12 2dhsA1 SER 28 H 0.20 0.05 0.08 -0.55 8.46 8.24 2dhsA1 SER 28 HA 0.08 0.31 0.67 -0.75 4.49 4.80 2dhsA1 SER 28 HB2 0.02 -0.12 0.07 -0.04 3.95 3.88 2dhsA1 SER 28 HB3 0.02 -0.09 0.18 -0.04 3.93 4.00 2dhsA1 GLU 29 H 0.03 0.20 0.14 -0.55 8.60 8.43 2dhsA1 GLU 29 HA 0.05 0.17 0.43 -0.75 4.29 4.18 2dhsA1 GLU 29 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 2dhsA1 GLU 29 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 2dhsA1 GLU 29 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.05 2dhsA1 GLU 29 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.20 2dhsA1 LYS 30 H 0.01 0.11 0.01 -0.55 8.42 8.00 2dhsA1 LYS 30 HA 0.00 0.13 0.32 -0.75 4.32 4.02 2dhsA1 LYS 30 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2dhsA1 LYS 30 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.75 2dhsA1 LYS 30 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.42 2dhsA1 LYS 30 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 2dhsA1 LYS 30 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 2dhsA1 LYS 30 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2dhsA1 LYS 30 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 2dhsA1 LYS 30 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2dhsA1 ASP 31 H 0.05 0.01 -0.34 -0.55 8.40 7.58 2dhsA1 ASP 31 HA 0.07 0.12 0.33 -0.75 4.63 4.39 2dhsA1 ASP 31 HB2 0.22 -0.03 0.01 -0.04 2.71 2.87 2dhsA1 ASP 31 HB3 0.21 0.08 -0.01 -0.04 2.70 2.95 2dhsA1 LEU 32 H 0.16 0.25 -0.57 -0.55 8.37 7.66 2dhsA1 LEU 32 HA 0.18 0.02 0.29 -0.75 4.35 4.09 2dhsA1 LEU 32 HB2 0.15 0.09 0.03 -0.04 1.64 1.87 2dhsA1 LEU 32 HB3 0.14 0.20 0.09 -0.04 1.64 2.02 2dhsA1 LEU 32 HG 0.43 -0.04 -0.16 -0.04 1.64 1.84 2dhsA1 LEU 32 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.90 2dhsA1 LEU 32 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.82 2dhsA1 ARG 33 H 0.12 0.40 -0.37 -0.55 8.46 8.06 2dhsA1 ARG 33 HA 0.22 -0.01 0.28 -0.75 4.34 4.06 2dhsA1 ARG 33 HB2 0.04 0.19 0.09 -0.04 1.90 2.17 2dhsA1 ARG 33 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 2dhsA1 ARG 33 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.47 2dhsA1 ARG 33 HG3 0.02 0.22 0.08 -0.04 1.67 1.95 2dhsA1 ARG 33 HD2 -0.03 0.01 0.02 -0.04 3.22 3.17 2dhsA1 ARG 33 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.06 2dhsA1 GLU 34 H 0.11 0.35 -0.37 -0.55 8.60 8.15 2dhsA1 GLU 34 HA 0.06 0.02 0.33 -0.75 4.29 3.94 2dhsA1 GLU 34 HB2 0.13 0.18 0.10 -0.04 2.09 2.47 2dhsA1 GLU 34 HB3 0.06 -0.02 0.01 -0.04 1.99 2.01 2dhsA1 GLU 34 HG2 0.03 -0.03 0.01 -0.04 2.34 2.32 2dhsA1 GLU 34 HG3 0.06 0.08 0.09 -0.04 2.34 2.53 2dhsA1 LEU 35 H 0.09 0.32 -0.34 -0.55 8.37 7.90 2dhsA1 LEU 35 HA -0.09 0.05 0.34 -0.75 4.35 3.89 2dhsA1 LEU 35 HB2 -0.28 0.12 0.06 -0.04 1.64 1.50 2dhsA1 LEU 35 HB3 -0.25 -0.01 0.00 -0.04 1.64 1.35 2dhsA1 LEU 35 HG 0.06 0.07 0.08 -0.04 1.64 1.81 2dhsA1 LEU 35 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 2dhsA1 LEU 35 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2dhsA1 PHE 36 H 0.21 0.33 -0.28 -0.55 8.34 8.04 2dhsA1 PHE 36 HA 0.40 0.10 0.43 -0.75 4.62 4.79 2dhsA1 PHE 36 HB2 0.05 0.11 0.02 -0.04 3.15 3.29 2dhsA1 PHE 36 HB3 0.24 -0.08 -0.07 -0.04 3.06 3.11 2dhsA1 PHE 36 HD2 0.17 0.08 -0.12 -0.04 7.28 7.37 2dhsA1 PHE 36 HE2 0.06 -0.01 -0.19 -0.04 7.38 7.20 2dhsA1 PHE 36 HZ 0.04 -0.00 -0.18 -0.04 7.32 7.14 2dhsA1 GLU 37 H 0.13 0.39 -0.31 -0.55 8.60 8.26 2dhsA1 GLU 37 HA 0.12 0.08 0.46 -0.75 4.29 4.19 2dhsA1 GLU 37 HB2 0.04 0.24 0.17 -0.04 2.09 2.51 2dhsA1 GLU 37 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2dhsA1 GLU 37 HG2 0.02 -0.09 0.03 -0.04 2.34 2.26 2dhsA1 GLU 37 HG3 0.05 0.20 -0.09 -0.04 2.34 2.47 2dhsA1 GLN 38 H -0.08 0.33 -0.52 -0.55 8.47 7.66 2dhsA1 GLN 38 HA -0.05 0.04 0.39 -0.75 4.36 3.98 2dhsA1 GLN 38 HB2 -0.51 0.15 0.01 -0.04 2.15 1.76 2dhsA1 GLN 38 HB3 -0.21 -0.05 0.09 -0.04 2.02 1.81 2dhsA1 GLN 38 HG2 -0.07 -0.07 -0.00 -0.04 2.40 2.21 2dhsA1 GLN 38 HG3 -0.11 0.18 0.07 -0.04 2.39 2.49 2dhsA1 GLN 38 HE21 -0.18 0.14 0.12 -0.04 6.97 7.00 2dhsA1 GLN 38 HE22 -0.12 -0.06 0.00 -0.04 7.69 7.47 2dhsA1 TYR 39 H 0.13 0.36 -0.68 -0.55 8.29 7.55 2dhsA1 TYR 39 HA 0.08 0.16 0.73 -0.75 4.56 4.77 2dhsA1 TYR 39 HB2 0.34 0.14 -0.01 -0.04 3.06 3.49 2dhsA1 TYR 39 HB3 0.04 -0.11 0.01 -0.04 2.98 2.89 2dhsA1 TYR 39 HD2 0.14 -0.02 -0.03 -0.04 7.15 7.21 2dhsA1 TYR 39 HE2 -0.09 -0.01 -0.11 -0.04 6.85 6.60 2dhsA1 GLY 40 H 0.33 0.35 -0.15 -0.55 8.43 8.41 2dhsA1 GLY 40 HA2 0.21 0.05 0.21 -0.51 4.01 3.96 2dhsA1 GLY 40 HA3 0.37 0.00 0.46 -0.51 4.01 4.33 2dhsA1 ALA 41 H 0.35 0.08 0.10 -0.55 8.40 8.38 2dhsA1 ALA 41 HA 0.10 0.18 0.76 -0.75 4.34 4.63 2dhsA1 ALA 41 HB3 0.18 -0.01 0.15 -0.04 1.41 1.69 2dhsA1 VAL 42 H -0.10 0.25 0.10 -0.55 8.24 7.94 2dhsA1 VAL 42 HA -0.98 0.03 0.27 -0.75 4.13 2.69 2dhsA1 VAL 42 HB -0.34 -0.11 -0.05 -0.04 2.12 1.59 2dhsA1 VAL 42 HG13 -0.37 0.05 -0.25 -0.04 0.97 0.36 2dhsA1 VAL 42 HG23 -0.10 0.02 -0.17 -0.04 0.95 0.66 2dhsA1 TYR 43 H -0.15 0.12 0.16 -0.55 8.29 7.88 2dhsA1 TYR 43 HA -0.07 0.15 0.76 -0.75 4.56 4.64 2dhsA1 TYR 43 HB2 0.04 -0.03 -0.30 -0.04 3.06 2.73 2dhsA1 TYR 43 HB3 0.00 0.11 0.03 -0.04 2.98 3.07 2dhsA1 TYR 43 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 2dhsA1 TYR 43 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2dhsA1 GLU 44 H 0.08 0.36 0.33 -0.55 8.60 8.81 2dhsA1 GLU 44 HA -0.14 0.19 0.96 -0.75 4.29 4.54 2dhsA1 GLU 44 HB2 0.10 0.07 -0.08 -0.04 2.09 2.13 2dhsA1 GLU 44 HB3 0.15 -0.04 0.14 -0.04 1.99 2.20 2dhsA1 GLU 44 HG2 0.08 -0.00 -0.04 -0.04 2.34 2.33 2dhsA1 GLU 44 HG3 -0.05 -0.01 -0.28 -0.04 2.34 1.96 2dhsA1 ILE 45 H -0.16 0.25 0.15 -0.55 8.25 7.94 2dhsA1 ILE 45 HA -0.37 0.35 1.10 -0.75 4.18 4.51 2dhsA1 ILE 45 HB -0.18 -0.02 0.03 -0.04 1.89 1.69 2dhsA1 ILE 45 HG12 -0.45 0.04 -0.09 -0.04 1.49 0.94 2dhsA1 ILE 45 HG13 -0.24 -0.13 -0.51 -0.04 1.21 0.28 2dhsA1 ILE 45 HG23 -0.27 -0.00 -0.26 -0.04 0.93 0.36 2dhsA1 ILE 45 HD13 -0.13 0.01 -0.11 -0.04 0.88 0.61 2dhsA1 ASN 46 H -0.76 0.54 0.28 -0.55 8.53 8.05 2dhsA1 ASN 46 HA -0.26 0.13 0.94 -0.75 4.76 4.81 2dhsA1 ASN 46 HB2 -1.33 0.02 0.10 -0.04 2.88 1.63 2dhsA1 ASN 46 HB3 -0.25 0.02 -0.01 -0.04 2.79 2.51 2dhsA1 ASN 46 HD21 -0.08 -0.01 0.05 -0.04 7.03 6.95 2dhsA1 ASN 46 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 2dhsA1 VAL 47 H -0.14 0.17 0.18 -0.55 8.24 7.89 2dhsA1 VAL 47 HA -0.12 0.29 1.18 -0.75 4.13 4.72 2dhsA1 VAL 47 HB -0.03 -0.05 0.04 -0.04 2.12 2.04 2dhsA1 VAL 47 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 2dhsA1 VAL 47 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 2dhsA1 LEU 48 H -0.01 0.65 0.35 -0.55 8.37 8.81 2dhsA1 LEU 48 HA 0.02 0.07 0.83 -0.75 4.35 4.52 2dhsA1 LEU 48 HB2 0.03 0.04 0.12 -0.04 1.64 1.80 2dhsA1 LEU 48 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 2dhsA1 LEU 48 HG 0.08 0.05 -0.02 -0.04 1.64 1.70 2dhsA1 LEU 48 HD13 0.09 0.01 -0.09 -0.04 0.93 0.89 2dhsA1 LEU 48 HD23 0.16 -0.03 -0.15 -0.04 0.89 0.83 2dhsA1 ARG 49 H 0.02 0.04 0.19 -0.55 8.46 8.16 2dhsA1 ARG 49 HA 0.02 0.11 0.35 -0.75 4.34 4.06 2dhsA1 ARG 49 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.81 2dhsA1 ARG 49 HB3 0.01 0.21 -0.02 -0.04 1.80 1.96 2dhsA1 ARG 49 HG2 0.01 -0.22 -0.08 -0.04 1.67 1.34 2dhsA1 ARG 49 HG3 0.01 0.09 -0.13 -0.04 1.67 1.60 2dhsA1 ARG 49 HD2 0.00 0.09 -0.39 -0.04 3.22 2.88 2dhsA1 ARG 49 HD3 0.01 -0.19 -0.26 -0.04 3.22 2.73 2dhsA1 ASP 50 H 0.02 0.06 0.17 -0.55 8.40 8.10 2dhsA1 ASP 50 HA 0.01 0.04 0.42 -0.75 4.63 4.35 2dhsA1 ASP 50 HB2 0.02 -0.01 -0.10 -0.04 2.71 2.58 2dhsA1 ASP 50 HB3 0.02 0.27 0.28 -0.04 2.70 3.22 2dhsA1 ARG 51 H 0.01 0.12 0.11 -0.55 8.46 8.15 2dhsA1 ARG 51 HA 0.01 0.05 0.29 -0.75 4.34 3.93 2dhsA1 ARG 51 HB2 0.01 0.14 -0.10 -0.04 1.90 1.90 2dhsA1 ARG 51 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 2dhsA1 ARG 51 HG2 0.01 -0.14 -0.13 -0.04 1.67 1.37 2dhsA1 ARG 51 HG3 0.01 0.06 -0.06 -0.04 1.67 1.63 2dhsA1 ARG 51 HD2 0.01 0.05 0.04 -0.04 3.22 3.27 2dhsA1 ARG 51 HD3 0.01 -0.03 0.08 -0.04 3.22 3.23 2dhsA1 SER 52 H 0.01 -0.15 -1.41 -0.55 8.46 6.37 2dhsA1 SER 52 HA 0.01 -0.02 0.18 -0.75 4.49 3.90 2dhsA1 SER 52 HB2 0.01 0.05 0.17 -0.04 3.95 4.15 2dhsA1 SER 52 HB3 0.01 -0.10 -0.07 -0.04 3.93 3.73 2dhsA1 GLN 53 H 0.01 0.20 -0.17 -0.55 8.47 7.96 2dhsA1 GLN 53 HA 0.01 0.20 0.67 -0.75 4.36 4.48 2dhsA1 GLN 53 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 2dhsA1 GLN 53 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 2dhsA1 GLN 53 HG2 0.01 0.14 -0.10 -0.04 2.40 2.41 2dhsA1 GLN 53 HG3 0.01 0.16 -0.00 -0.04 2.39 2.52 2dhsA1 GLN 53 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 2dhsA1 GLN 53 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2dhsA1 ASN 54 H 0.01 0.08 0.15 -0.55 8.53 8.21 2dhsA1 ASN 54 HA 0.01 0.19 0.67 -0.75 4.76 4.88 2dhsA1 ASN 54 HB2 0.01 -0.02 0.16 -0.04 2.88 2.98 2dhsA1 ASN 54 HB3 0.01 0.02 -0.00 -0.04 2.79 2.77 2dhsA1 ASN 54 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2dhsA1 ASN 54 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 2dhsA1 PRO 55 HA 0.01 0.05 0.36 -0.51 4.44 4.35 2dhsA1 PRO 55 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 2dhsA1 PRO 55 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2dhsA1 PRO 55 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2dhsA1 PRO 55 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2dhsA1 PRO 55 HD2 0.01 -0.02 0.19 -0.04 3.68 3.81 2dhsA1 PRO 55 HD3 0.01 0.08 0.21 -0.04 3.65 3.90 2dhsA1 PRO 56 HA 0.01 0.09 0.62 -0.51 4.44 4.65 2dhsA1 PRO 56 HB2 0.01 0.41 0.21 -0.04 2.28 2.88 2dhsA1 PRO 56 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 2dhsA1 PRO 56 HG2 0.01 -0.23 0.14 -0.04 2.03 1.91 2dhsA1 PRO 56 HG3 0.01 -0.00 0.07 -0.04 2.03 2.06 2dhsA1 PRO 56 HD2 0.01 0.21 -1.09 -0.04 3.68 2.77 2dhsA1 PRO 56 HD3 0.01 0.01 -0.06 -0.04 3.65 3.57 2dhsA1 GLN 57 H 0.01 -0.06 -0.02 -0.55 8.47 7.85 2dhsA1 GLN 57 HA 0.01 -0.04 0.35 -0.75 4.36 3.92 2dhsA1 GLN 57 HB2 0.01 0.33 -0.04 -0.04 2.15 2.41 2dhsA1 GLN 57 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.93 2dhsA1 GLN 57 HG2 0.01 0.13 -0.12 -0.04 2.40 2.39 2dhsA1 GLN 57 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 2dhsA1 GLN 57 HE21 0.01 -0.05 0.02 -0.04 6.97 6.92 2dhsA1 GLN 57 HE22 0.01 0.00 0.03 -0.04 7.69 7.70 2dhsA1 SER 58 H 0.01 0.13 0.14 -0.55 8.46 8.19 2dhsA1 SER 58 HA 0.02 -0.07 0.61 -0.75 4.49 4.30 2dhsA1 SER 58 HB2 0.02 -0.03 0.16 -0.04 3.95 4.05 2dhsA1 SER 58 HB3 0.02 -0.03 0.20 -0.04 3.93 4.08 2dhsA1 LYS 59 H 0.02 0.11 0.24 -0.55 8.42 8.23 2dhsA1 LYS 59 HA 0.02 0.20 0.45 -0.75 4.32 4.23 2dhsA1 LYS 59 HB2 0.04 -0.02 0.14 -0.04 1.87 2.00 2dhsA1 LYS 59 HB3 0.03 0.15 0.11 -0.04 1.79 2.04 2dhsA1 LYS 59 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.40 2dhsA1 LYS 59 HG3 0.05 -0.04 -0.07 -0.04 1.46 1.35 2dhsA1 LYS 59 HD2 0.04 -0.12 -0.06 -0.04 1.69 1.51 2dhsA1 LYS 59 HD3 0.05 0.05 -0.02 -0.04 1.68 1.72 2dhsA1 LYS 59 HE2 0.03 0.29 -0.02 -0.04 2.99 3.25 2dhsA1 LYS 59 HE3 0.03 -0.18 -0.26 -0.04 2.99 2.54 2dhsA1 GLY 60 H 0.02 0.02 -0.68 -0.55 8.43 7.24 2dhsA1 GLY 60 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 2dhsA1 GLY 60 HA3 0.02 0.09 0.44 -0.51 4.01 4.05 2dhsA1 CYS 61 H 0.02 0.13 -0.03 -0.55 8.50 8.07 2dhsA1 CYS 61 HA 0.01 0.41 1.08 -0.75 4.58 5.33 2dhsA1 CYS 61 HB2 0.07 0.10 -0.02 -0.04 2.97 3.07 2dhsA1 CYS 61 HB3 0.01 -0.13 0.06 -0.04 2.97 2.88 2dhsA1 CYS 62 H -0.08 0.48 0.30 -0.55 8.50 8.65 2dhsA1 CYS 62 HA -0.15 0.24 1.01 -0.75 4.58 4.92 2dhsA1 CYS 62 HB2 -0.13 0.00 -0.16 -0.04 2.97 2.64 2dhsA1 CYS 62 HB3 -0.05 -0.02 -0.10 -0.04 2.97 2.77 2dhsA1 PHE 63 H -0.51 0.49 0.35 -0.55 8.34 8.12 2dhsA1 PHE 63 HA -0.18 0.30 1.16 -0.75 4.62 5.15 2dhsA1 PHE 63 HB2 -0.08 0.07 0.18 -0.04 3.15 3.28 2dhsA1 PHE 63 HB3 -0.34 -0.06 0.08 -0.04 3.06 2.70 2dhsA1 PHE 63 HD2 -0.14 -0.00 -0.08 -0.04 7.28 7.02 2dhsA1 PHE 63 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 2dhsA1 PHE 63 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2dhsA1 VAL 64 H 0.00 0.34 0.29 -0.55 8.24 8.32 2dhsA1 VAL 64 HA -0.19 0.39 1.20 -0.75 4.13 4.78 2dhsA1 VAL 64 HB -0.68 -0.02 -0.12 -0.04 2.12 1.26 2dhsA1 VAL 64 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2dhsA1 VAL 64 HG23 -0.30 -0.01 -0.21 -0.04 0.95 0.39 2dhsA1 THR 65 H -0.01 0.47 0.38 -0.55 8.28 8.57 2dhsA1 THR 65 HA 0.24 0.37 1.14 -0.75 4.39 5.39 2dhsA1 THR 65 HB 0.17 -0.11 0.21 -0.04 4.32 4.55 2dhsA1 THR 65 HG23 0.10 0.09 0.05 -0.04 1.22 1.42 2dhsA1 PHE 66 H 0.41 0.35 0.14 -0.55 8.34 8.69 2dhsA1 PHE 66 HA 0.15 0.17 0.75 -0.75 4.62 4.93 2dhsA1 PHE 66 HB2 0.06 0.01 -0.17 -0.04 3.15 3.02 2dhsA1 PHE 66 HB3 0.10 -0.18 -0.01 -0.04 3.06 2.93 2dhsA1 PHE 66 HD2 0.10 -0.08 -0.41 -0.04 7.28 6.84 2dhsA1 PHE 66 HE2 0.15 0.01 -0.43 -0.04 7.38 7.07 2dhsA1 PHE 66 HZ 0.32 0.12 -0.21 -0.04 7.32 7.51 2dhsA1 TYR 67 H 0.36 0.35 0.19 -0.55 8.29 8.64 2dhsA1 TYR 67 HA -0.01 0.19 0.88 -0.75 4.56 4.86 2dhsA1 TYR 67 HB2 0.04 0.04 -0.06 -0.04 3.06 3.04 2dhsA1 TYR 67 HB3 0.10 0.07 0.06 -0.04 2.98 3.16 2dhsA1 TYR 67 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.02 2dhsA1 TYR 67 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 2dhsA1 THR 68 H 0.26 0.06 0.09 -0.55 8.28 8.15 2dhsA1 THR 68 HA -0.08 0.25 0.98 -0.75 4.39 4.79 2dhsA1 THR 68 HB 0.07 -0.07 0.14 -0.04 4.32 4.42 2dhsA1 THR 68 HG23 0.21 0.05 -0.04 -0.04 1.22 1.40 2dhsA1 ARG 69 H -0.06 0.35 -0.03 -0.55 8.46 8.17 2dhsA1 ARG 69 HA -0.03 0.08 0.27 -0.75 4.34 3.91 2dhsA1 ARG 69 HB2 -0.03 0.12 0.13 -0.04 1.90 2.08 2dhsA1 ARG 69 HB3 -0.04 0.13 0.16 -0.04 1.80 2.00 2dhsA1 ARG 69 HG2 -0.03 -0.01 -0.18 -0.04 1.67 1.40 2dhsA1 ARG 69 HG3 -0.04 0.11 0.02 -0.04 1.67 1.72 2dhsA1 ARG 69 HD2 -0.05 -0.34 0.10 -0.04 3.22 2.90 2dhsA1 ARG 69 HD3 -0.06 0.06 0.04 -0.04 3.22 3.22 2dhsA1 LYS 70 H -0.02 0.07 -0.28 -0.55 8.42 7.64 2dhsA1 LYS 70 HA -0.01 0.12 0.39 -0.75 4.32 4.07 2dhsA1 LYS 70 HB2 -0.01 0.03 0.09 -0.04 1.87 1.95 2dhsA1 LYS 70 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 2dhsA1 LYS 70 HG2 0.01 0.02 -0.19 -0.04 1.46 1.27 2dhsA1 LYS 70 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2dhsA1 LYS 70 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2dhsA1 LYS 70 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2dhsA1 LYS 70 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2dhsA1 LYS 70 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2dhsA1 ALA 71 H 0.03 0.13 -0.25 -0.55 8.40 7.76 2dhsA1 ALA 71 HA 0.04 0.08 0.47 -0.75 4.34 4.18 2dhsA1 ALA 71 HB3 0.11 0.06 0.19 -0.04 1.41 1.73 2dhsA1 ALA 72 H -0.05 0.25 -0.32 -0.55 8.40 7.73 2dhsA1 ALA 72 HA -0.30 0.05 0.30 -0.75 4.34 3.64 2dhsA1 ALA 72 HB3 -0.20 0.04 0.03 -0.04 1.41 1.24 2dhsA1 LEU 73 H -0.04 0.35 -0.49 -0.55 8.37 7.64 2dhsA1 LEU 73 HA -0.02 0.01 0.37 -0.75 4.35 3.95 2dhsA1 LEU 73 HB2 -0.01 0.15 0.17 -0.04 1.64 1.91 2dhsA1 LEU 73 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 2dhsA1 LEU 73 HG -0.02 0.12 0.18 -0.04 1.64 1.88 2dhsA1 LEU 73 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 2dhsA1 LEU 73 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 2dhsA1 GLU 74 H 0.00 0.36 -0.19 -0.55 8.60 8.22 2dhsA1 GLU 74 HA 0.02 0.00 0.41 -0.75 4.29 3.97 2dhsA1 GLU 74 HB2 0.07 0.16 0.10 -0.04 2.09 2.39 2dhsA1 GLU 74 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 2dhsA1 GLU 74 HG2 0.02 -0.09 0.10 -0.04 2.34 2.33 2dhsA1 GLU 74 HG3 0.03 0.25 0.25 -0.04 2.34 2.84 2dhsA1 ALA 75 H -0.02 0.31 -0.26 -0.55 8.40 7.88 2dhsA1 ALA 75 HA -0.01 0.04 0.34 -0.75 4.34 3.96 2dhsA1 ALA 75 HB3 -0.22 0.05 0.06 -0.04 1.41 1.26 2dhsA1 GLN 76 H -0.03 0.44 -0.33 -0.55 8.47 7.99 2dhsA1 GLN 76 HA 0.03 -0.10 0.41 -0.75 4.36 3.95 2dhsA1 GLN 76 HB2 0.02 0.20 0.18 -0.04 2.15 2.51 2dhsA1 GLN 76 HB3 0.16 -0.07 0.08 -0.04 2.02 2.16 2dhsA1 GLN 76 HG2 -0.02 0.18 0.12 -0.04 2.40 2.64 2dhsA1 GLN 76 HG3 0.03 -0.05 0.06 -0.04 2.39 2.40 2dhsA1 GLN 76 HE21 -0.08 0.07 -0.09 -0.04 6.97 6.83 2dhsA1 GLN 76 HE22 -0.07 -0.05 -0.08 -0.04 7.69 7.45 2dhsA1 ASN 77 H 0.01 0.35 -0.16 -0.55 8.53 8.18 2dhsA1 ASN 77 HA -0.02 0.03 0.39 -0.75 4.76 4.40 2dhsA1 ASN 77 HB2 0.01 0.17 0.17 -0.04 2.88 3.19 2dhsA1 ASN 77 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 2dhsA1 ASN 77 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.01 2dhsA1 ASN 77 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 2dhsA1 ALA 78 H 0.02 0.26 -0.40 -0.55 8.40 7.74 2dhsA1 ALA 78 HA 0.06 0.02 0.50 -0.75 4.34 4.16 2dhsA1 ALA 78 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 2dhsA1 LEU 79 H -0.00 0.28 -0.32 -0.55 8.37 7.78 2dhsA1 LEU 79 HA 0.02 0.06 0.78 -0.75 4.35 4.45 2dhsA1 LEU 79 HB2 -0.03 0.21 -0.01 -0.04 1.64 1.77 2dhsA1 LEU 79 HB3 -0.06 -0.03 -0.12 -0.04 1.64 1.39 2dhsA1 LEU 79 HG -0.11 0.21 0.08 -0.04 1.64 1.77 2dhsA1 LEU 79 HD13 -0.08 -0.03 -0.26 -0.04 0.93 0.52 2dhsA1 LEU 79 HD23 -0.47 -0.06 -0.16 -0.04 0.89 0.17 2dhsA1 HIS 80 H 0.01 -0.01 0.14 -0.55 8.41 8.00 2dhsA1 HIS 80 HA -0.04 -0.08 0.43 -0.75 4.63 4.18 2dhsA1 HIS 80 HB2 -0.03 0.34 -0.07 -0.04 3.26 3.47 2dhsA1 HIS 80 HB3 -0.02 0.20 0.37 -0.04 3.20 3.71 2dhsA1 HIS 80 HD2 -0.03 -0.02 0.10 -0.04 6.97 6.98 2dhsA1 HIS 80 HE1 -0.02 -0.02 0.07 -0.04 7.75 7.73 2dhsA1 ASN 81 H -1.05 0.11 0.21 -0.55 8.53 7.26 2dhsA1 ASN 81 HA -0.14 -0.01 0.41 -0.75 4.76 4.27 2dhsA1 ASN 81 HB2 -0.31 -0.01 0.18 -0.04 2.88 2.70 2dhsA1 ASN 81 HB3 -0.13 0.01 0.10 -0.04 2.79 2.73 2dhsA1 ASN 81 HD21 -0.11 -0.01 0.05 -0.04 7.03 6.92 2dhsA1 ASN 81 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 2dhsA1 MET 82 H 0.10 0.09 -0.47 -0.55 8.47 7.64 2dhsA1 MET 82 HA 0.02 0.11 0.93 -0.75 4.52 4.83 2dhsA1 MET 82 HB2 0.03 0.01 -0.06 -0.04 2.15 2.10 2dhsA1 MET 82 HB3 0.04 -0.02 -0.07 -0.04 2.03 1.94 2dhsA1 MET 82 HG2 0.15 -0.13 -0.00 -0.04 2.63 2.61 2dhsA1 MET 82 HG3 0.10 0.14 0.14 -0.04 2.56 2.90 2dhsA1 MET 82 HE3 0.02 0.01 -0.06 -0.04 2.10 2.02 2dhsA1 LYS 83 H 0.02 0.15 0.17 -0.55 8.42 8.20 2dhsA1 LYS 83 HA 0.02 0.25 0.99 -0.75 4.32 4.83 2dhsA1 LYS 83 HB2 0.02 0.15 -0.07 -0.04 1.87 1.93 2dhsA1 LYS 83 HB3 0.02 -0.13 0.10 -0.04 1.79 1.74 2dhsA1 LYS 83 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2dhsA1 LYS 83 HG3 0.02 0.20 0.24 -0.04 1.46 1.87 2dhsA1 LYS 83 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 2dhsA1 LYS 83 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 2dhsA1 LYS 83 HE2 0.04 -0.12 -0.06 -0.04 2.99 2.81 2dhsA1 LYS 83 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2dhsA1 VAL 84 H 0.02 0.27 0.19 -0.55 8.24 8.16 2dhsA1 VAL 84 HA 0.01 0.15 1.03 -0.75 4.13 4.57 2dhsA1 VAL 84 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 2dhsA1 VAL 84 HG13 0.01 0.00 0.08 -0.04 0.97 1.02 2dhsA1 VAL 84 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2dhsA1 LEU 85 H 0.01 0.18 0.17 -0.55 8.37 8.18 2dhsA1 LEU 85 HA 0.01 0.26 0.95 -0.75 4.35 4.81 2dhsA1 LEU 85 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 2dhsA1 LEU 85 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 2dhsA1 LEU 85 HG 0.01 0.07 0.07 -0.04 1.64 1.74 2dhsA1 LEU 85 HD13 0.01 0.04 -0.10 -0.04 0.93 0.84 2dhsA1 LEU 85 HD23 -0.01 -0.06 0.12 -0.04 0.89 0.91 2dhsA1 PRO 86 HA 0.01 0.09 0.37 -0.51 4.44 4.40 2dhsA1 PRO 86 HB2 0.03 -0.24 0.12 -0.04 2.28 2.14 2dhsA1 PRO 86 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 2dhsA1 PRO 86 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 2dhsA1 PRO 86 HG3 -0.00 0.08 0.13 -0.04 2.03 2.19 2dhsA1 PRO 86 HD2 0.00 0.12 0.29 -0.04 3.68 4.05 2dhsA1 PRO 86 HD3 0.00 0.19 0.21 -0.04 3.65 4.02 2dhsA1 GLY 87 H 0.03 0.02 -0.35 -0.55 8.43 7.58 2dhsA1 GLY 87 HA2 0.02 0.01 0.22 -0.51 4.01 3.74 2dhsA1 GLY 87 HA3 0.02 0.25 0.71 -0.51 4.01 4.48 2dhsA1 MET 88 H 0.06 -0.01 -0.25 -0.55 8.47 7.72 2dhsA1 MET 88 HA 0.07 0.12 0.34 -0.75 4.52 4.30 2dhsA1 MET 88 HB2 0.17 -0.16 0.11 -0.04 2.15 2.23 2dhsA1 MET 88 HB3 0.12 0.07 -0.01 -0.04 2.03 2.17 2dhsA1 MET 88 HG2 0.04 0.07 -0.01 -0.04 2.63 2.70 2dhsA1 MET 88 HG3 0.05 -0.06 -0.02 -0.04 2.56 2.48 2dhsA1 MET 88 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 2dhsA1 HIS 89 H 0.20 -0.17 -0.02 -0.55 8.41 7.88 2dhsA1 HIS 89 HA -0.07 0.16 0.29 -0.75 4.63 4.27 2dhsA1 HIS 89 HB2 -0.04 0.19 -0.20 -0.04 3.26 3.19 2dhsA1 HIS 89 HB3 -0.20 -0.06 -0.07 -0.04 3.20 2.84 2dhsA1 HIS 89 HD2 -0.05 0.07 0.10 -0.04 6.97 7.04 2dhsA1 HIS 89 HE1 -0.09 -0.01 0.03 -0.04 7.75 7.64 2dhsA1 HIS 90 H 0.10 -0.18 -0.05 -0.55 8.41 7.74 2dhsA1 HIS 90 HA -0.09 0.30 0.81 -0.75 4.63 4.88 2dhsA1 HIS 90 HB2 -0.03 -0.10 0.15 -0.04 3.26 3.24 2dhsA1 HIS 90 HB3 -0.07 0.03 0.13 -0.04 3.20 3.25 2dhsA1 HIS 90 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2dhsA1 HIS 90 HE1 0.06 0.01 -0.10 -0.04 7.75 7.68 2dhsA1 PRO 91 HA 0.00 -0.02 0.58 -0.51 4.44 4.49 2dhsA1 PRO 91 HB2 -0.02 0.11 -0.04 -0.04 2.28 2.29 2dhsA1 PRO 91 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.96 2dhsA1 PRO 91 HG2 -0.07 0.11 0.05 -0.04 2.03 2.08 2dhsA1 PRO 91 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.93 2dhsA1 PRO 91 HD2 -0.17 0.20 -0.05 -0.04 3.68 3.62 2dhsA1 PRO 91 HD3 -0.14 -0.03 -0.29 -0.04 3.65 3.15 2dhsA1 ILE 92 H 0.00 0.14 0.26 -0.55 8.25 8.09 2dhsA1 ILE 92 HA 0.01 0.62 0.83 -0.75 4.18 4.88 2dhsA1 ILE 92 HB -0.00 -0.07 -0.00 -0.04 1.89 1.78 2dhsA1 ILE 92 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.38 2dhsA1 ILE 92 HG13 0.01 -0.01 -0.49 -0.04 1.21 0.68 2dhsA1 ILE 92 HG23 -0.03 0.04 -0.22 -0.04 0.93 0.68 2dhsA1 ILE 92 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 2dhsA1 GLN 93 H 0.05 0.31 0.12 -0.55 8.47 8.40 2dhsA1 GLN 93 HA 0.03 0.20 1.09 -0.75 4.36 4.93 2dhsA1 GLN 93 HB2 0.07 -0.02 0.27 -0.04 2.15 2.43 2dhsA1 GLN 93 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 2dhsA1 GLN 93 HG2 0.02 -0.03 -0.39 -0.04 2.40 1.96 2dhsA1 GLN 93 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 2dhsA1 GLN 93 HE21 0.02 0.29 -0.09 -0.04 6.97 7.15 2dhsA1 GLN 93 HE22 0.01 0.09 0.10 -0.04 7.69 7.85 2dhsA1 MET 94 H 0.04 0.28 0.11 -0.55 8.47 8.34 2dhsA1 MET 94 HA 0.12 0.19 1.09 -0.75 4.52 5.16 2dhsA1 MET 94 HB2 0.04 -0.05 -0.19 -0.04 2.15 1.90 2dhsA1 MET 94 HB3 -0.01 0.06 0.01 -0.04 2.03 2.05 2dhsA1 MET 94 HG2 0.01 -0.00 -0.25 -0.04 2.63 2.34 2dhsA1 MET 94 HG3 0.17 -0.02 -0.10 -0.04 2.56 2.57 2dhsA1 MET 94 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.87 2dhsA1 LYS 95 H 0.12 0.68 0.35 -0.55 8.42 9.01 2dhsA1 LYS 95 HA -0.02 0.32 0.62 -0.75 4.32 4.48 2dhsA1 LYS 95 HB2 -0.04 -0.02 -0.00 -0.04 1.87 1.77 2dhsA1 LYS 95 HB3 0.00 0.14 -0.18 -0.04 1.79 1.71 2dhsA1 LYS 95 HG2 0.13 0.23 0.11 -0.04 1.46 1.88 2dhsA1 LYS 95 HG3 -0.01 -0.19 -0.20 -0.04 1.46 1.02 2dhsA1 LYS 95 HD2 -0.12 -0.09 -0.10 -0.04 1.69 1.33 2dhsA1 LYS 95 HD3 -0.05 0.06 -0.07 -0.04 1.68 1.59 2dhsA1 LYS 95 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2dhsA1 LYS 95 HE3 0.04 0.04 -0.28 -0.04 2.99 2.75 2dhsA1 PRO 96 HA 0.04 0.05 0.95 -0.51 4.44 4.98 2dhsA1 PRO 96 HB2 -0.03 0.06 0.00 -0.04 2.28 2.27 2dhsA1 PRO 96 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 2dhsA1 PRO 96 HG2 -0.11 0.07 0.09 -0.04 2.03 2.04 2dhsA1 PRO 96 HG3 -0.08 0.03 -0.00 -0.04 2.03 1.93 2dhsA1 PRO 96 HD2 -0.12 0.08 0.08 -0.04 3.68 3.68 2dhsA1 PRO 96 HD3 -0.09 0.23 -0.09 -0.04 3.65 3.65 2dhsA1 ALA 97 H 0.07 0.21 0.06 -0.55 8.40 8.19 2dhsA1 ALA 97 HA 0.03 -0.03 0.30 -0.75 4.34 3.88 2dhsA1 ALA 97 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2dhsA1 ASP 98 H -0.04 0.15 -0.11 -0.55 8.40 7.85 2dhsA1 ASP 98 HA -0.07 0.15 0.30 -0.75 4.63 4.26 2dhsA1 ASP 98 HB2 -0.15 0.03 0.01 -0.04 2.71 2.55 2dhsA1 ASP 98 HB3 -0.13 -0.01 -0.06 -0.04 2.70 2.46 2dhsA1 SER 99 H -0.04 -0.01 -0.50 -0.55 8.46 7.36 2dhsA1 SER 99 HA -0.03 0.12 0.43 -0.75 4.49 4.25 2dhsA1 SER 99 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.84 2dhsA1 SER 99 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 2dhsA1 GLU 100 H -0.03 0.46 -0.36 -0.55 8.60 8.12 2dhsA1 GLU 100 HA -0.02 0.13 0.82 -0.75 4.29 4.47 2dhsA1 GLU 100 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 2dhsA1 GLU 100 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 2dhsA1 GLU 100 HG2 -0.01 -0.12 -0.01 -0.04 2.34 2.17 2dhsA1 GLU 100 HG3 -0.02 0.12 0.01 -0.04 2.34 2.41 2dhsA1 LYS 101 H -0.04 0.28 -0.24 -0.55 8.42 7.87 2dhsA1 LYS 101 HA -0.08 0.25 0.41 -0.75 4.32 4.15 2dhsA1 LYS 101 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.82 2dhsA1 LYS 101 HB3 -0.07 0.11 0.11 -0.04 1.79 1.90 2dhsA1 LYS 101 HG2 -0.03 -0.25 -0.32 -0.04 1.46 0.82 2dhsA1 LYS 101 HG3 -0.03 0.09 -0.34 -0.04 1.46 1.14 2dhsA1 LYS 101 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.50 2dhsA1 LYS 101 HD3 -0.04 0.29 0.08 -0.04 1.68 1.97 2dhsA1 LYS 101 HE2 -0.03 -0.17 -0.27 -0.04 2.99 2.48 2dhsA1 LYS 101 HE3 -0.01 -0.21 -0.10 -0.04 2.99 2.63 2dhsA1 ASN 102 H -0.02 0.06 -0.63 -0.55 8.53 7.39 2dhsA1 ASN 102 HA -0.01 0.02 0.29 -0.75 4.76 4.31 2dhsA1 ASN 102 HB2 -0.00 0.13 -0.27 -0.04 2.88 2.69 2dhsA1 ASN 102 HB3 0.02 0.09 0.26 -0.04 2.79 3.12 2dhsA1 ASN 102 HD21 0.00 -0.09 0.26 -0.04 7.03 7.16 2dhsA1 ASN 102 HD22 -0.00 -0.00 0.07 -0.04 7.74 7.76 2dhsA1 ASN 103 H -0.02 0.24 -1.26 -0.55 8.53 6.94 2dhsA1 ASN 103 HA 0.01 0.18 0.75 -0.75 4.76 4.95 2dhsA1 ASN 103 HB2 -0.00 0.05 0.06 -0.04 2.88 2.95 2dhsA1 ASN 103 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 2dhsA1 ASN 103 HD21 -0.04 0.12 0.06 -0.04 7.03 7.13 2dhsA1 ASN 103 HD22 0.19 0.01 0.06 -0.04 7.74 7.95 2dhsA1 ALA 104 H -0.00 0.28 -0.74 -0.55 8.40 7.39 2dhsA1 ALA 104 HA 0.00 0.13 0.30 -0.75 4.34 4.02 2dhsA1 ALA 104 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2dhsA1 VAL 105 H 0.00 0.10 -0.45 -0.55 8.24 7.34 2dhsA1 VAL 105 HA 0.01 0.07 0.32 -0.75 4.13 3.78 2dhsA1 VAL 105 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 2dhsA1 VAL 105 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2dhsA1 VAL 105 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 2dhsA1 GLU 106 H 0.01 0.26 -0.37 -0.55 8.60 7.97 2dhsA1 GLU 106 HA 0.03 0.04 0.23 -0.75 4.29 3.83 2dhsA1 GLU 106 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 2dhsA1 GLU 106 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 2dhsA1 GLU 106 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 2dhsA1 GLU 106 HG3 0.02 0.04 -0.21 -0.04 2.34 2.15 2dhsA1 ASP 107 H 0.04 0.20 -0.67 -0.55 8.40 7.42 2dhsA1 ASP 107 HA 0.07 0.01 0.33 -0.75 4.63 4.29 2dhsA1 ASP 107 HB2 0.03 -0.10 0.13 -0.04 2.71 2.73 2dhsA1 ASP 107 HB3 0.06 0.18 0.12 -0.04 2.70 3.02 2dhsA1 ARG 108 H 0.08 0.33 -0.35 -0.55 8.46 7.96 2dhsA1 ARG 108 HA 0.32 0.13 0.94 -0.75 4.34 4.98 2dhsA1 ARG 108 HB2 0.10 -0.35 0.05 -0.04 1.90 1.65 2dhsA1 ARG 108 HB3 0.25 0.06 -0.03 -0.04 1.80 2.05 2dhsA1 ARG 108 HG2 0.06 0.12 0.11 -0.04 1.67 1.93 2dhsA1 ARG 108 HG3 0.08 -0.30 -0.28 -0.04 1.67 1.13 2dhsA1 ARG 108 HD2 0.13 0.34 -0.05 -0.04 3.22 3.60 2dhsA1 ARG 108 HD3 0.11 -0.07 -0.15 -0.04 3.22 3.07 2dhsA1 LYS 109 H -0.47 0.23 0.15 -0.55 8.42 7.78 2dhsA1 LYS 109 HA -0.11 0.34 1.14 -0.75 4.32 4.95 2dhsA1 LYS 109 HB2 0.01 0.11 0.04 -0.04 1.87 1.98 2dhsA1 LYS 109 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.67 2dhsA1 LYS 109 HG2 0.02 0.15 -0.27 -0.04 1.46 1.32 2dhsA1 LYS 109 HG3 0.06 -0.03 -0.08 -0.04 1.46 1.37 2dhsA1 LYS 109 HD2 0.25 -0.03 -0.01 -0.04 1.69 1.86 2dhsA1 LYS 109 HD3 0.07 0.15 0.07 -0.04 1.68 1.93 2dhsA1 LYS 109 HE2 0.08 -0.06 -0.13 -0.04 2.99 2.83 2dhsA1 LYS 109 HE3 0.02 0.00 -0.21 -0.04 2.99 2.76 2dhsA1 LEU 110 H -0.06 0.56 0.41 -0.55 8.37 8.74 2dhsA1 LEU 110 HA -0.13 0.19 0.79 -0.75 4.35 4.44 2dhsA1 LEU 110 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 2dhsA1 LEU 110 HB3 0.01 -0.01 -0.14 -0.04 1.64 1.47 2dhsA1 LEU 110 HG 0.09 0.00 -0.16 -0.04 1.64 1.53 2dhsA1 LEU 110 HD13 -0.13 0.04 -0.14 -0.04 0.93 0.66 2dhsA1 LEU 110 HD23 -0.19 -0.06 -0.48 -0.04 0.89 0.11 2dhsA1 PHE 111 H 0.06 0.40 0.18 -0.55 8.34 8.43 2dhsA1 PHE 111 HA -0.47 0.22 1.15 -0.75 4.62 4.77 2dhsA1 PHE 111 HB2 -0.15 -0.02 -0.07 -0.04 3.15 2.87 2dhsA1 PHE 111 HB3 -0.09 0.06 0.13 -0.04 3.06 3.11 2dhsA1 PHE 111 HD2 -0.66 -0.02 -0.05 -0.04 7.28 6.50 2dhsA1 PHE 111 HE2 -0.09 -0.03 -0.09 -0.04 7.38 7.14 2dhsA1 PHE 111 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 2dhsA1 ILE 112 H -0.74 0.60 0.34 -0.55 8.25 7.91 2dhsA1 ILE 112 HA -0.33 0.45 1.18 -0.75 4.18 4.72 2dhsA1 ILE 112 HB -0.23 -0.10 0.10 -0.04 1.89 1.61 2dhsA1 ILE 112 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.34 2dhsA1 ILE 112 HG13 -0.04 0.01 -0.30 -0.04 1.21 0.84 2dhsA1 ILE 112 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.61 2dhsA1 ILE 112 HD13 -0.11 -0.05 -0.32 -0.04 0.88 0.36 2dhsA1 GLY 113 H -0.30 0.34 0.29 -0.55 8.43 8.21 2dhsA1 GLY 113 HA2 -0.40 0.13 0.76 -0.51 4.01 3.99 2dhsA1 GLY 113 HA3 -0.19 0.00 0.35 -0.51 4.01 3.67 2dhsA1 MET 114 H -0.10 -0.04 0.19 -0.55 8.47 7.97 2dhsA1 MET 114 HA -0.05 0.37 1.14 -0.75 4.52 5.23 2dhsA1 MET 114 HB2 -0.03 0.02 0.02 -0.04 2.15 2.12 2dhsA1 MET 114 HB3 -0.03 0.03 0.02 -0.04 2.03 2.01 2dhsA1 MET 114 HG2 -0.05 -0.26 0.22 -0.04 2.63 2.50 2dhsA1 MET 114 HG3 -0.04 0.19 0.32 -0.04 2.56 3.00 2dhsA1 MET 114 HE3 -0.03 -0.06 -0.26 -0.04 2.10 1.71 2dhsA1 ILE 115 H -0.04 0.49 0.17 -0.55 8.25 8.32 2dhsA1 ILE 115 HA -0.02 0.12 0.80 -0.75 4.18 4.33 2dhsA1 ILE 115 HB -0.00 0.00 -0.09 -0.04 1.89 1.76 2dhsA1 ILE 115 HG12 -0.06 0.23 -0.67 -0.04 1.49 0.95 2dhsA1 ILE 115 HG13 -0.02 -0.05 -0.35 -0.04 1.21 0.75 2dhsA1 ILE 115 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 2dhsA1 ILE 115 HD13 -0.02 0.01 -0.45 -0.04 0.88 0.38 2dhsA1 SER 116 H -0.00 0.09 0.06 -0.55 8.46 8.06 2dhsA1 SER 116 HA -0.00 0.11 0.40 -0.75 4.49 4.24 2dhsA1 SER 116 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2dhsA1 SER 116 HB3 0.00 0.01 -0.03 -0.04 3.93 3.88 2dhsA1 LYS 117 H -0.00 0.19 0.18 -0.55 8.42 8.24 2dhsA1 LYS 117 HA 0.00 0.21 0.47 -0.75 4.32 4.25 2dhsA1 LYS 117 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 2dhsA1 LYS 117 HB3 0.00 -0.12 0.11 -0.04 1.79 1.74 2dhsA1 LYS 117 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 2dhsA1 LYS 117 HG3 0.00 0.45 0.07 -0.04 1.46 1.93 2dhsA1 LYS 117 HD2 -0.00 -0.13 0.14 -0.04 1.69 1.66 2dhsA1 LYS 117 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2dhsA1 LYS 117 HE2 -0.00 0.16 -0.02 -0.04 2.99 3.08 2dhsA1 LYS 117 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.86 2dhsA1 LYS 118 H 0.00 0.04 -0.41 -0.55 8.42 7.49 2dhsA1 LYS 118 HA 0.00 0.15 0.55 -0.75 4.32 4.26 2dhsA1 LYS 118 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 2dhsA1 LYS 118 HB3 0.00 0.01 0.17 -0.04 1.79 1.94 2dhsA1 LYS 118 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2dhsA1 LYS 118 HG3 0.00 0.05 -0.01 -0.04 1.46 1.45 2dhsA1 LYS 118 HD2 0.00 -0.16 -0.16 -0.04 1.69 1.33 2dhsA1 LYS 118 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2dhsA1 LYS 118 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2dhsA1 LYS 118 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2dhsA1 CYS 119 H 0.01 0.36 -0.84 -0.55 8.50 7.48 2dhsA1 CYS 119 HA 0.01 0.10 0.88 -0.75 4.58 4.82 2dhsA1 CYS 119 HB2 0.01 0.11 -0.02 -0.04 2.97 3.03 2dhsA1 CYS 119 HB3 0.02 -0.01 -0.11 -0.04 2.97 2.83 2dhsA1 THR 120 H 0.01 0.13 0.06 -0.55 8.28 7.93 2dhsA1 THR 120 HA 0.01 0.26 0.75 -0.75 4.39 4.65 2dhsA1 THR 120 HB 0.01 -0.28 0.00 -0.04 4.32 4.01 2dhsA1 THR 120 HG23 0.00 -0.02 0.08 -0.04 1.22 1.25 2dhsA1 GLU 121 H 0.00 0.21 0.12 -0.55 8.60 8.39 2dhsA1 GLU 121 HA 0.00 0.18 0.28 -0.75 4.29 3.99 2dhsA1 GLU 121 HB2 0.00 0.01 0.10 -0.04 2.09 2.17 2dhsA1 GLU 121 HB3 -0.00 -0.00 0.18 -0.04 1.99 2.13 2dhsA1 GLU 121 HG2 -0.01 -0.02 -0.31 -0.04 2.34 1.95 2dhsA1 GLU 121 HG3 -0.02 -0.01 -0.41 -0.04 2.34 1.86 2dhsA1 ASN 122 H -0.00 0.12 -0.01 -0.55 8.53 8.10 2dhsA1 ASN 122 HA -0.01 0.16 0.42 -0.75 4.76 4.57 2dhsA1 ASN 122 HB2 -0.01 0.06 0.08 -0.04 2.88 2.97 2dhsA1 ASN 122 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 2dhsA1 ASN 122 HD21 -0.00 -0.03 -0.32 -0.04 7.03 6.64 2dhsA1 ASN 122 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.65 2dhsA1 ASP 123 H 0.01 -0.03 -0.44 -0.55 8.40 7.39 2dhsA1 ASP 123 HA 0.01 0.12 0.39 -0.75 4.63 4.39 2dhsA1 ASP 123 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2dhsA1 ASP 123 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 2dhsA1 ILE 124 H 0.03 0.30 -0.61 -0.55 8.25 7.41 2dhsA1 ILE 124 HA 0.12 0.03 0.31 -0.75 4.18 3.89 2dhsA1 ILE 124 HB 0.01 0.28 0.10 -0.04 1.89 2.25 2dhsA1 ILE 124 HG12 0.04 0.18 -0.07 -0.04 1.49 1.60 2dhsA1 ILE 124 HG13 0.04 -0.01 -0.11 -0.04 1.21 1.09 2dhsA1 ILE 124 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 2dhsA1 ILE 124 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2dhsA1 ARG 125 H 0.02 0.23 -0.45 -0.55 8.46 7.71 2dhsA1 ARG 125 HA 0.05 0.00 0.26 -0.75 4.34 3.90 2dhsA1 ARG 125 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.88 2dhsA1 ARG 125 HB3 -0.00 0.29 0.15 -0.04 1.80 2.20 2dhsA1 ARG 125 HG2 -0.02 0.01 -0.08 -0.04 1.67 1.55 2dhsA1 ARG 125 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2dhsA1 ARG 125 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.09 2dhsA1 ARG 125 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.07 2dhsA1 VAL 126 H 0.03 0.31 -0.43 -0.55 8.24 7.60 2dhsA1 VAL 126 HA -0.01 0.02 0.25 -0.75 4.13 3.65 2dhsA1 VAL 126 HB 0.01 0.20 0.15 -0.04 2.12 2.44 2dhsA1 VAL 126 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2dhsA1 VAL 126 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2dhsA1 MET 127 H 0.05 0.32 -0.26 -0.55 8.47 8.04 2dhsA1 MET 127 HA -0.14 0.06 0.34 -0.75 4.52 4.02 2dhsA1 MET 127 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 2dhsA1 MET 127 HB3 0.01 0.07 0.06 -0.04 2.03 2.13 2dhsA1 MET 127 HG2 -0.25 0.00 -0.01 -0.04 2.63 2.33 2dhsA1 MET 127 HG3 -0.09 -0.01 -0.00 -0.04 2.56 2.42 2dhsA1 MET 127 HE3 -0.46 0.00 -0.19 -0.04 2.10 1.41 2dhsA1 PHE 128 H 0.26 0.45 -0.18 -0.55 8.34 8.31 2dhsA1 PHE 128 HA -0.30 0.05 0.38 -0.75 4.62 3.99 2dhsA1 PHE 128 HB2 0.05 0.07 0.03 -0.04 3.15 3.26 2dhsA1 PHE 128 HB3 0.28 -0.07 -0.05 -0.04 3.06 3.18 2dhsA1 PHE 128 HD2 0.34 0.16 -0.07 -0.04 7.28 7.66 2dhsA1 PHE 128 HE2 0.11 -0.02 -0.13 -0.04 7.38 7.30 2dhsA1 PHE 128 HZ 0.08 -0.02 -0.18 -0.04 7.32 7.16 2dhsA1 SER 129 H 0.00 0.48 -0.40 -0.55 8.46 7.99 2dhsA1 SER 129 HA 0.03 0.08 0.41 -0.75 4.49 4.26 2dhsA1 SER 129 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 2dhsA1 SER 129 HB3 -0.03 0.24 0.10 -0.04 3.93 4.20 2dhsA1 SER 130 H -0.28 0.31 -0.55 -0.55 8.46 7.39 2dhsA1 SER 130 HA -0.09 0.02 0.35 -0.75 4.49 4.03 2dhsA1 SER 130 HB2 -0.60 0.12 0.05 -0.04 3.95 3.49 2dhsA1 SER 130 HB3 -0.17 -0.06 0.05 -0.04 3.93 3.71 2dhsA1 PHE 131 H -0.28 0.32 -0.49 -0.55 8.34 7.34 2dhsA1 PHE 131 HA 0.04 0.07 0.54 -0.75 4.62 4.51 2dhsA1 PHE 131 HB2 0.40 0.03 0.09 -0.04 3.15 3.63 2dhsA1 PHE 131 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.93 2dhsA1 PHE 131 HD2 0.14 0.01 -0.07 -0.04 7.28 7.32 2dhsA1 PHE 131 HE2 -0.59 -0.02 -0.11 -0.04 7.38 6.62 2dhsA1 PHE 131 HZ -0.29 0.00 -0.10 -0.04 7.32 6.89 2dhsA1 GLY 132 H 0.53 0.33 -0.02 -0.55 8.43 8.72 2dhsA1 GLY 132 HA2 0.19 0.14 0.33 -0.51 4.01 4.16 2dhsA1 GLY 132 HA3 0.38 -0.10 0.36 -0.51 4.01 4.15 2dhsA1 GLN 133 H 0.22 0.08 0.12 -0.55 8.47 8.35 2dhsA1 GLN 133 HA -0.05 0.15 0.64 -0.75 4.36 4.36 2dhsA1 GLN 133 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 2dhsA1 GLN 133 HB3 0.01 -0.09 0.05 -0.04 2.02 1.95 2dhsA1 GLN 133 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 2dhsA1 GLN 133 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 2dhsA1 GLN 133 HE21 -0.05 -0.13 -0.26 -0.04 6.97 6.49 2dhsA1 GLN 133 HE22 -0.08 0.44 -0.03 -0.04 7.69 7.99 2dhsA1 ILE 134 H -0.18 0.23 0.18 -0.55 8.25 7.93 2dhsA1 ILE 134 HA -0.68 0.06 0.99 -0.75 4.18 3.79 2dhsA1 ILE 134 HB -0.19 0.02 0.04 -0.04 1.89 1.72 2dhsA1 ILE 134 HG12 -0.20 -0.02 -0.13 -0.04 1.49 1.10 2dhsA1 ILE 134 HG13 -1.09 -0.01 -0.20 -0.04 1.21 -0.13 2dhsA1 ILE 134 HG23 -0.18 -0.01 -0.32 -0.04 0.93 0.38 2dhsA1 ILE 134 HD13 -0.01 0.07 -0.36 -0.04 0.88 0.54 2dhsA1 GLU 135 H -0.20 0.33 0.26 -0.55 8.60 8.44 2dhsA1 GLU 135 HA -0.07 0.12 0.59 -0.75 4.29 4.17 2dhsA1 GLU 135 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.98 2dhsA1 GLU 135 HB3 -0.03 -0.00 -0.07 -0.04 1.99 1.85 2dhsA1 GLU 135 HG2 -0.03 -0.13 -0.09 -0.04 2.34 2.04 2dhsA1 GLU 135 HG3 0.00 0.06 -0.13 -0.04 2.34 2.24 2dhsA1 GLU 136 H -0.10 0.37 0.23 -0.55 8.60 8.55 2dhsA1 GLU 136 HA -0.06 0.17 0.73 -0.75 4.29 4.37 2dhsA1 GLU 136 HB2 -0.04 0.04 -0.23 -0.04 2.09 1.81 2dhsA1 GLU 136 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.84 2dhsA1 GLU 136 HG2 -0.04 0.02 -0.19 -0.04 2.34 2.10 2dhsA1 GLU 136 HG3 -0.04 0.04 0.08 -0.04 2.34 2.38 2dhsA1 CYS 137 H -0.06 0.23 0.13 -0.55 8.50 8.25 2dhsA1 CYS 137 HA -0.12 0.16 1.04 -0.75 4.58 4.90 2dhsA1 CYS 137 HB2 -0.08 0.11 -0.00 -0.04 2.97 2.95 2dhsA1 CYS 137 HB3 -0.10 0.01 -0.07 -0.04 2.97 2.76 2dhsA1 ARG 138 H -0.05 0.58 0.37 -0.55 8.46 8.80 2dhsA1 ARG 138 HA 0.00 0.09 0.95 -0.75 4.34 4.63 2dhsA1 ARG 138 HB2 0.12 -0.09 -0.01 -0.04 1.90 1.88 2dhsA1 ARG 138 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2dhsA1 ARG 138 HG2 -0.01 -0.01 -0.57 -0.04 1.67 1.03 2dhsA1 ARG 138 HG3 0.03 0.17 -0.32 -0.04 1.67 1.50 2dhsA1 ARG 138 HD2 0.04 -0.03 -0.17 -0.04 3.22 3.02 2dhsA1 ARG 138 HD3 -0.04 0.02 -0.14 -0.04 3.22 3.02 2dhsA1 ILE 139 H 0.03 0.25 0.25 -0.55 8.25 8.23 2dhsA1 ILE 139 HA 0.06 0.12 0.95 -0.75 4.18 4.56 2dhsA1 ILE 139 HB 0.01 -0.20 -0.12 -0.04 1.89 1.55 2dhsA1 ILE 139 HG12 0.01 0.15 0.08 -0.04 1.49 1.69 2dhsA1 ILE 139 HG13 0.01 0.04 -0.09 -0.04 1.21 1.12 2dhsA1 ILE 139 HG23 0.02 0.00 -0.28 -0.04 0.93 0.63 2dhsA1 ILE 139 HD13 0.02 0.03 -0.51 -0.04 0.88 0.38 2dhsA1 LEU 140 H 0.06 0.90 0.36 -0.55 8.37 9.14 2dhsA1 LEU 140 HA 0.05 0.16 1.09 -0.75 4.35 4.89 2dhsA1 LEU 140 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 2dhsA1 LEU 140 HB3 0.08 0.03 0.03 -0.04 1.64 1.74 2dhsA1 LEU 140 HG 0.25 -0.08 -0.32 -0.04 1.64 1.45 2dhsA1 LEU 140 HD13 0.32 0.01 -0.11 -0.04 0.93 1.11 2dhsA1 LEU 140 HD23 0.06 0.06 -0.19 -0.04 0.89 0.78 2dhsA1 ARG 141 H 0.03 0.32 0.23 -0.55 8.46 8.49 2dhsA1 ARG 141 HA 0.02 -0.23 1.05 -0.75 4.34 4.43 2dhsA1 ARG 141 HB2 0.01 0.13 -0.05 -0.04 1.90 1.95 2dhsA1 ARG 141 HB3 0.01 0.07 0.01 -0.04 1.80 1.85 2dhsA1 ARG 141 HG2 0.01 0.00 -0.07 -0.04 1.67 1.57 2dhsA1 ARG 141 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2dhsA1 ARG 141 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2dhsA1 ARG 141 HD3 0.01 0.01 -0.17 -0.04 3.22 3.03 2dhsA1 GLY 142 H 0.01 0.14 0.44 -0.55 8.43 8.47 2dhsA1 GLY 142 HA2 0.01 0.29 1.04 -0.51 4.01 4.84 2dhsA1 GLY 142 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 2dhsA1 PRO 143 HA 0.00 0.09 0.35 -0.51 4.44 4.37 2dhsA1 PRO 143 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2dhsA1 PRO 143 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2dhsA1 PRO 143 HG2 0.01 0.05 0.02 -0.04 2.03 2.06 2dhsA1 PRO 143 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 2dhsA1 PRO 143 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 2dhsA1 PRO 143 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2dhsA1 ASP 144 H 0.01 0.03 -0.95 -0.55 8.40 6.94 2dhsA1 ASP 144 HA 0.00 0.08 0.36 -0.75 4.63 4.33 2dhsA1 ASP 144 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2dhsA1 ASP 144 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2dhsA1 GLY 145 H 0.00 0.18 -0.45 -0.55 8.43 7.61 2dhsA1 GLY 145 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 2dhsA1 GLY 145 HA3 0.00 0.20 0.83 -0.51 4.01 4.53 2dhsA1 LEU 146 H 0.01 0.13 0.08 -0.55 8.37 8.04 2dhsA1 LEU 146 HA 0.00 0.15 0.60 -0.75 4.35 4.36 2dhsA1 LEU 146 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 2dhsA1 LEU 146 HB3 0.00 0.11 -0.06 -0.04 1.64 1.65 2dhsA1 LEU 146 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 2dhsA1 LEU 146 HD13 0.00 -0.02 -0.35 -0.04 0.93 0.53 2dhsA1 LEU 146 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 2dhsA1 SER 147 H 0.01 0.35 0.27 -0.55 8.46 8.54 2dhsA1 SER 147 HA 0.01 -0.16 0.82 -0.75 4.49 4.41 2dhsA1 SER 147 HB2 0.01 0.08 0.19 -0.04 3.95 4.20 2dhsA1 SER 147 HB3 0.01 0.03 0.29 -0.04 3.93 4.21 2dhsA1 ARG 148 H 0.01 -0.13 0.45 -0.55 8.46 8.24 2dhsA1 ARG 148 HA 0.01 0.07 0.39 -0.75 4.34 4.05 2dhsA1 ARG 148 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 2dhsA1 ARG 148 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 2dhsA1 ARG 148 HG2 0.04 -0.02 -0.17 -0.04 1.67 1.48 2dhsA1 ARG 148 HG3 0.03 0.05 0.08 -0.04 1.67 1.78 2dhsA1 ARG 148 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.19 2dhsA1 ARG 148 HD3 0.02 0.06 -0.45 -0.04 3.22 2.80 2dhsA1 GLY 149 H 0.01 0.03 -0.24 -0.55 8.43 7.68 2dhsA1 GLY 149 HA2 -0.01 0.05 0.12 -0.51 4.01 3.67 2dhsA1 GLY 149 HA3 -0.01 0.24 0.99 -0.51 4.01 4.72 2dhsA1 CYS 150 H 0.00 0.23 0.23 -0.55 8.50 8.41 2dhsA1 CYS 150 HA -0.13 0.30 0.84 -0.75 4.58 4.84 2dhsA1 CYS 150 HB2 -0.02 0.16 0.00 -0.04 2.97 3.06 2dhsA1 CYS 150 HB3 0.05 -0.12 0.05 -0.04 2.97 2.91 2dhsA1 ALA 151 H -0.27 0.54 0.25 -0.55 8.40 8.37 2dhsA1 ALA 151 HA 0.04 -0.04 0.84 -0.75 4.34 4.42 2dhsA1 ALA 151 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.34 2dhsA1 PHE 152 H 0.15 0.48 0.11 -0.55 8.34 8.53 2dhsA1 PHE 152 HA 0.00 0.31 1.05 -0.75 4.62 5.23 2dhsA1 PHE 152 HB2 -0.00 -0.10 -0.00 -0.04 3.15 3.01 2dhsA1 PHE 152 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 2dhsA1 PHE 152 HD2 0.06 -0.04 -0.14 -0.04 7.28 7.13 2dhsA1 PHE 152 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 2dhsA1 PHE 152 HZ 0.15 0.01 -0.05 -0.04 7.32 7.38 2dhsA1 VAL 153 H 0.03 0.49 0.33 -0.55 8.24 8.54 2dhsA1 VAL 153 HA -0.11 0.14 0.93 -0.75 4.13 4.34 2dhsA1 VAL 153 HB -0.23 -0.05 -0.06 -0.04 2.12 1.74 2dhsA1 VAL 153 HG13 -0.37 0.02 -0.10 -0.04 0.97 0.49 2dhsA1 VAL 153 HG23 -0.68 -0.00 -0.26 -0.04 0.95 -0.04 2dhsA1 THR 154 H -0.10 0.65 0.33 -0.55 8.28 8.61 2dhsA1 THR 154 HA -0.03 0.52 1.11 -0.75 4.39 5.24 2dhsA1 THR 154 HB -0.04 -0.26 0.23 -0.04 4.32 4.20 2dhsA1 THR 154 HG23 0.00 0.08 0.03 -0.04 1.22 1.29 2dhsA1 PHE 155 H 0.08 0.37 -0.01 -0.55 8.34 8.23 2dhsA1 PHE 155 HA 0.03 0.06 1.05 -0.75 4.62 5.00 2dhsA1 PHE 155 HB2 0.01 -0.01 -0.24 -0.04 3.15 2.87 2dhsA1 PHE 155 HB3 0.06 0.01 -0.17 -0.04 3.06 2.92 2dhsA1 PHE 155 HD2 0.16 -0.10 -0.21 -0.04 7.28 7.08 2dhsA1 PHE 155 HE2 0.34 -0.04 -0.10 -0.04 7.38 7.54 2dhsA1 PHE 155 HZ 0.25 -0.10 -0.24 -0.04 7.32 7.20 2dhsA1 THR 156 H -0.01 0.26 0.16 -0.55 8.28 8.14 2dhsA1 THR 156 HA 0.09 0.04 0.25 -0.75 4.39 4.02 2dhsA1 THR 156 HB 0.10 0.01 0.01 -0.04 4.32 4.40 2dhsA1 THR 156 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 2dhsA1 THR 157 H 0.36 0.10 -0.04 -0.55 8.28 8.15 2dhsA1 THR 157 HA 0.11 0.23 0.92 -0.75 4.39 4.90 2dhsA1 THR 157 HB 0.06 -0.10 0.05 -0.04 4.32 4.29 2dhsA1 THR 157 HG23 0.08 0.04 -0.02 -0.04 1.22 1.27 2dhsA1 ARG 158 H 0.10 0.27 0.19 -0.55 8.46 8.46 2dhsA1 ARG 158 HA 0.38 0.13 0.38 -0.75 4.34 4.48 2dhsA1 ARG 158 HB2 -0.16 0.03 0.01 -0.04 1.90 1.74 2dhsA1 ARG 158 HB3 -0.07 0.15 0.16 -0.04 1.80 2.00 2dhsA1 ARG 158 HG2 -0.09 0.11 0.09 -0.04 1.67 1.74 2dhsA1 ARG 158 HG3 0.02 -0.01 0.22 -0.04 1.67 1.86 2dhsA1 ARG 158 HD2 -0.05 0.06 -0.03 -0.04 3.22 3.15 2dhsA1 ARG 158 HD3 -0.06 0.10 0.04 -0.04 3.22 3.26 2dhsA1 ALA 159 H 0.00 0.10 -0.17 -0.55 8.40 7.79 2dhsA1 ALA 159 HA -0.05 0.11 0.37 -0.75 4.34 4.02 2dhsA1 ALA 159 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2dhsA1 MET 160 H -0.06 0.08 -0.31 -0.55 8.47 7.63 2dhsA1 MET 160 HA -0.19 0.10 0.34 -0.75 4.52 4.02 2dhsA1 MET 160 HB2 -0.12 0.06 0.09 -0.04 2.15 2.14 2dhsA1 MET 160 HB3 -0.66 0.02 -0.12 -0.04 2.03 1.22 2dhsA1 MET 160 HG2 0.17 -0.05 0.01 -0.04 2.63 2.71 2dhsA1 MET 160 HG3 0.02 0.14 -0.03 -0.04 2.56 2.65 2dhsA1 MET 160 HE3 0.05 0.03 0.01 -0.04 2.10 2.14 2dhsA1 ALA 161 H -0.21 0.38 -0.37 -0.55 8.40 7.65 2dhsA1 ALA 161 HA -0.47 0.01 0.31 -0.75 4.34 3.43 2dhsA1 ALA 161 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 2dhsA1 GLN 162 H -0.07 0.53 -0.22 -0.55 8.47 8.15 2dhsA1 GLN 162 HA -0.03 -0.01 0.40 -0.75 4.36 3.96 2dhsA1 GLN 162 HB2 -0.08 0.23 0.18 -0.04 2.15 2.45 2dhsA1 GLN 162 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.94 2dhsA1 GLN 162 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 2dhsA1 GLN 162 HG3 -0.01 0.25 0.05 -0.04 2.39 2.63 2dhsA1 GLN 162 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.83 2dhsA1 GLN 162 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.55 2dhsA1 THR 163 H -0.24 0.36 -0.41 -0.55 8.28 7.44 2dhsA1 THR 163 HA -0.19 0.02 0.38 -0.75 4.39 3.85 2dhsA1 THR 163 HB -0.38 0.29 0.17 -0.04 4.32 4.36 2dhsA1 THR 163 HG23 -0.23 -0.00 -0.10 -0.04 1.22 0.84 2dhsA1 ALA 164 H -0.57 0.38 -0.29 -0.55 8.40 7.36 2dhsA1 ALA 164 HA -1.37 0.05 0.29 -0.75 4.34 2.56 2dhsA1 ALA 164 HB3 -0.31 0.05 0.03 -0.04 1.41 1.13 2dhsA1 ILE 165 H -0.19 0.38 -0.39 -0.55 8.25 7.50 2dhsA1 ILE 165 HA -0.02 -0.06 0.42 -0.75 4.18 3.77 2dhsA1 ILE 165 HB -0.08 0.32 0.23 -0.04 1.89 2.32 2dhsA1 ILE 165 HG12 -0.03 0.13 -0.00 -0.04 1.49 1.55 2dhsA1 ILE 165 HG13 -0.04 0.10 0.05 -0.04 1.21 1.27 2dhsA1 ILE 165 HG23 -0.09 0.01 0.02 -0.04 0.93 0.83 2dhsA1 ILE 165 HD13 -0.00 -0.04 0.10 -0.04 0.88 0.89 2dhsA1 LYS 166 H -0.12 0.43 -0.18 -0.55 8.42 7.99 2dhsA1 LYS 166 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 2dhsA1 LYS 166 HB2 -0.08 0.12 0.07 -0.04 1.87 1.94 2dhsA1 LYS 166 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 2dhsA1 LYS 166 HG2 -0.10 0.18 0.14 -0.04 1.46 1.64 2dhsA1 LYS 166 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 2dhsA1 LYS 166 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2dhsA1 LYS 166 HD3 -0.04 -0.09 -0.06 -0.04 1.68 1.45 2dhsA1 LYS 166 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2dhsA1 LYS 166 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2dhsA1 ALA 167 H -0.14 0.32 -0.41 -0.55 8.40 7.62 2dhsA1 ALA 167 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2dhsA1 ALA 167 HB3 0.07 0.01 0.03 -0.04 1.41 1.47 2dhsA1 MET 168 H -0.03 0.31 -0.33 -0.55 8.47 7.87 2dhsA1 MET 168 HA -0.00 0.14 0.85 -0.75 4.52 4.75 2dhsA1 MET 168 HB2 0.02 -0.09 0.08 -0.04 2.15 2.12 2dhsA1 MET 168 HB3 0.01 -0.09 -0.12 -0.04 2.03 1.80 2dhsA1 MET 168 HG2 -0.04 0.04 -0.32 -0.04 2.63 2.27 2dhsA1 MET 168 HG3 -0.02 -0.05 -0.15 -0.04 2.56 2.29 2dhsA1 MET 168 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 2dhsA1 HIS 169 H 0.09 0.15 0.25 -0.55 8.41 8.36 2dhsA1 HIS 169 HA -0.02 0.20 0.56 -0.75 4.63 4.62 2dhsA1 HIS 169 HB2 -0.02 -0.01 0.37 -0.04 3.26 3.57 2dhsA1 HIS 169 HB3 -0.02 0.08 0.12 -0.04 3.20 3.33 2dhsA1 HIS 169 HD2 0.00 -0.38 0.21 -0.04 6.97 6.76 2dhsA1 HIS 169 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2dhsA1 GLN 170 H 0.06 0.39 -0.30 -0.55 8.47 8.07 2dhsA1 GLN 170 HA -0.01 0.11 0.83 -0.75 4.36 4.54 2dhsA1 GLN 170 HB2 0.03 -0.05 0.22 -0.04 2.15 2.31 2dhsA1 GLN 170 HB3 0.01 0.01 0.27 -0.04 2.02 2.27 2dhsA1 GLN 170 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 2dhsA1 GLN 170 HG3 0.03 -0.00 0.04 -0.04 2.39 2.42 2dhsA1 GLN 170 HE21 0.02 0.04 -0.04 -0.04 6.97 6.96 2dhsA1 GLN 170 HE22 0.32 -0.04 -0.15 -0.04 7.69 7.78 2dhsA1 ALA 171 H -0.04 0.25 -0.40 -0.55 8.40 7.66 2dhsA1 ALA 171 HA -0.02 0.02 0.52 -0.75 4.34 4.11 2dhsA1 ALA 171 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.31 2dhsA1 GLN 172 H -0.03 0.60 0.20 -0.55 8.47 8.69 2dhsA1 GLN 172 HA -0.04 -0.04 0.49 -0.75 4.36 4.03 2dhsA1 GLN 172 HB2 -0.03 0.17 0.13 -0.04 2.15 2.38 2dhsA1 GLN 172 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.06 2dhsA1 GLN 172 HG2 -0.09 -0.11 0.20 -0.04 2.40 2.36 2dhsA1 GLN 172 HG3 -0.06 -0.02 -0.40 -0.04 2.39 1.86 2dhsA1 GLN 172 HE21 -0.12 0.11 0.08 -0.04 6.97 7.00 2dhsA1 GLN 172 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.60 2dhsA1 THR 173 H -0.02 0.31 0.11 -0.55 8.28 8.13 2dhsA1 THR 173 HA -0.01 0.22 0.58 -0.75 4.39 4.42 2dhsA1 THR 173 HB -0.01 0.08 0.12 -0.04 4.32 4.46 2dhsA1 THR 173 HG23 -0.02 0.01 0.06 -0.04 1.22 1.24 2dhsA1 MET 174 H -0.02 0.69 -0.58 -0.55 8.47 8.01 2dhsA1 MET 174 HA -0.01 -0.08 0.54 -0.75 4.52 4.21 2dhsA1 MET 174 HB2 -0.01 0.13 0.18 -0.04 2.15 2.40 2dhsA1 MET 174 HB3 -0.01 0.01 0.11 -0.04 2.03 2.10 2dhsA1 MET 174 HG2 -0.02 -0.10 -0.23 -0.04 2.63 2.24 2dhsA1 MET 174 HG3 -0.02 0.12 -0.09 -0.04 2.56 2.52 2dhsA1 MET 174 HE3 -0.02 0.05 0.04 -0.04 2.10 2.14 2dhsA1 GLU 175 H -0.01 0.18 -0.05 -0.55 8.60 8.18 2dhsA1 GLU 175 HA -0.01 0.13 0.43 -0.75 4.29 4.09 2dhsA1 GLU 175 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 2dhsA1 GLU 175 HB3 -0.01 0.23 0.03 -0.04 1.99 2.20 2dhsA1 GLU 175 HG2 -0.01 -0.10 -0.48 -0.04 2.34 1.71 2dhsA1 GLU 175 HG3 -0.01 -0.09 -0.08 -0.04 2.34 2.12 2dhsA1 GLY 176 H -0.01 0.08 0.10 -0.55 8.43 8.05 2dhsA1 GLY 176 HA2 -0.01 0.21 0.70 -0.51 4.01 4.41 2dhsA1 GLY 176 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2dhsA1 CYS 177 H -0.01 0.05 0.25 -0.55 8.50 8.24 2dhsA1 CYS 177 HA -0.01 0.25 0.85 -0.75 4.58 4.92 2dhsA1 CYS 177 HB2 -0.01 -0.02 0.00 -0.04 2.97 2.91 2dhsA1 CYS 177 HB3 -0.01 0.07 0.01 -0.04 2.97 3.00 2dhsA1 SER 178 H -0.01 -0.12 0.23 -0.55 8.46 8.01 2dhsA1 SER 178 HA -0.01 -0.11 0.37 -0.75 4.49 3.99 2dhsA1 SER 178 HB2 -0.01 0.22 -0.02 -0.04 3.95 4.10 2dhsA1 SER 178 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2dhsA1 SER 179 H -0.02 0.15 -0.24 -0.55 8.46 7.80 2dhsA1 SER 179 HA -0.02 0.15 0.52 -0.75 4.49 4.39 2dhsA1 SER 179 HB2 -0.02 -0.09 -0.17 -0.04 3.95 3.63 2dhsA1 SER 179 HB3 -0.02 0.05 0.03 -0.04 3.93 3.94 2dhsA1 PRO 180 HA -0.05 0.02 0.44 -0.51 4.44 4.34 2dhsA1 PRO 180 HB2 -0.06 0.05 -0.05 -0.04 2.28 2.17 2dhsA1 PRO 180 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 2dhsA1 PRO 180 HG2 -0.03 0.02 0.06 -0.04 2.03 2.05 2dhsA1 PRO 180 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2dhsA1 PRO 180 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 2dhsA1 PRO 180 HD3 -0.02 0.14 0.11 -0.04 3.65 3.84 2dhsA1 MET 181 H -0.07 0.21 0.27 -0.55 8.47 8.33 2dhsA1 MET 181 HA -0.04 0.24 1.02 -0.75 4.52 4.98 2dhsA1 MET 181 HB2 -0.03 -0.22 0.12 -0.04 2.15 1.98 2dhsA1 MET 181 HB3 -0.03 0.06 -0.02 -0.04 2.03 2.00 2dhsA1 MET 181 HG2 -0.03 -0.07 -0.01 -0.04 2.63 2.49 2dhsA1 MET 181 HG3 -0.03 0.28 0.16 -0.04 2.56 2.93 2dhsA1 MET 181 HE3 -0.01 -0.02 -0.05 -0.04 2.10 1.98 2dhsA1 VAL 182 H -0.04 0.12 0.20 -0.55 8.24 7.97 2dhsA1 VAL 182 HA 0.09 0.22 1.05 -0.75 4.13 4.74 2dhsA1 VAL 182 HB 0.01 0.08 -0.05 -0.04 2.12 2.13 2dhsA1 VAL 182 HG13 -0.02 -0.04 0.12 -0.04 0.97 0.99 2dhsA1 VAL 182 HG23 0.18 0.02 -0.14 -0.04 0.95 0.96 2dhsA1 VAL 183 H 0.33 0.25 0.20 -0.55 8.24 8.47 2dhsA1 VAL 183 HA -0.00 0.54 0.96 -0.75 4.13 4.87 2dhsA1 VAL 183 HB 0.06 -0.09 0.07 -0.04 2.12 2.13 2dhsA1 VAL 183 HG13 0.08 -0.00 -0.26 -0.04 0.97 0.74 2dhsA1 VAL 183 HG23 0.04 0.01 -0.30 -0.04 0.95 0.66 2dhsA1 LYS 184 H 0.07 0.45 0.28 -0.55 8.42 8.67 2dhsA1 LYS 184 HA -0.00 0.11 0.84 -0.75 4.32 4.52 2dhsA1 LYS 184 HB2 0.02 0.07 0.06 -0.04 1.87 1.99 2dhsA1 LYS 184 HB3 -0.06 0.02 -0.14 -0.04 1.79 1.57 2dhsA1 LYS 184 HG2 0.16 -0.03 -0.04 -0.04 1.46 1.51 2dhsA1 LYS 184 HG3 0.13 0.05 -0.14 -0.04 1.46 1.45 2dhsA1 LYS 184 HD2 0.05 0.06 -0.07 -0.04 1.69 1.69 2dhsA1 LYS 184 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 2dhsA1 LYS 184 HE2 0.18 -0.02 -0.07 -0.04 2.99 3.03 2dhsA1 LYS 184 HE3 0.07 -0.00 -0.08 -0.04 2.99 2.93 2dhsA1 PHE 185 H 0.17 0.10 0.17 -0.55 8.34 8.23 2dhsA1 PHE 185 HA 0.04 0.29 0.67 -0.75 4.62 4.87 2dhsA1 PHE 185 HB2 -0.02 -0.10 0.20 -0.04 3.15 3.19 2dhsA1 PHE 185 HB3 -0.00 0.08 0.06 -0.04 3.06 3.16 2dhsA1 PHE 185 HD2 -0.00 0.10 0.06 -0.04 7.28 7.40 2dhsA1 PHE 185 HE2 0.01 0.06 0.14 -0.04 7.38 7.56 2dhsA1 PHE 185 HZ 0.03 0.03 0.16 -0.04 7.32 7.50 2dhsA1 ALA 186 H -0.02 0.34 0.16 -0.55 8.40 8.34 2dhsA1 ALA 186 HA 0.08 0.03 0.35 -0.75 4.34 4.04 2dhsA1 ALA 186 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 2dhsA1 ASP 187 H 0.05 0.04 0.05 -0.55 8.40 7.99 2dhsA1 ASP 187 HA 0.07 0.24 0.61 -0.75 4.63 4.79 2dhsA1 ASP 187 HB2 0.04 0.11 -0.18 -0.04 2.71 2.64 2dhsA1 ASP 187 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68