============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 53 1.000 25.657 0.322 6.459 -99.200 -91.000 TYR 63 0.840 32.766 1.300 3.932 -99.200 -91.000 PHE 83 1.000 30.523 21.511 8.634 -99.200 -91.000 PHE 88 1.000 29.045 16.316 -0.014 -99.200 -91.000 TYR 103 0.840 28.841 9.853 -11.903 -99.200 -91.000 PHE 114 1.000 28.562 20.163 -3.932 -99.200 -91.000 PHE 124 1.000 40.640 11.902 -5.128 -99.200 -91.000 HIS 132 0.900 20.167 20.983 -7.865 -99.200 -91.000 PHE 138 1.000 24.522 10.563 -11.849 -99.200 -91.000 TYR 163 0.840 21.525 12.541 26.346 -99.200 -91.000 TYR 170 0.840 15.338 16.458 10.262 -99.200 -91.000 PHE 179 1.000 16.000 15.085 24.748 -99.200 -91.000 TYR 183 0.840 19.169 17.123 29.345 -99.200 -91.000 TYR 184 0.840 17.288 25.934 29.138 -99.200 -91.000 HIS 187 0.900 19.081 17.623 33.135 -99.200 -91.000 PHE 190 1.000 18.348 23.858 24.983 -99.200 -91.000 TRP 198 1.040 20.180 24.120 14.034 -99.200 -91.000 TRP6 198 1.020 22.279 24.153 12.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfhA1 MET 1 HA 0.01 0.01 0.23 -0.75 4.52 4.02 2dfhA1 MET 1 HB2 0.03 -0.05 0.01 -0.04 2.15 2.09 2dfhA1 MET 1 HB3 0.03 -0.00 -0.07 -0.04 2.03 1.94 2dfhA1 MET 1 HG2 0.02 0.03 0.06 -0.04 2.63 2.69 2dfhA1 MET 1 HG3 0.02 0.01 0.04 -0.04 2.56 2.58 2dfhA1 MET 1 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 2dfhA1 LYS 2 H 0.02 0.15 0.17 -0.55 8.42 8.21 2dfhA1 LYS 2 HA 0.01 0.14 0.88 -0.75 4.32 4.59 2dfhA1 LYS 2 HB2 0.00 -0.05 0.23 -0.04 1.87 2.02 2dfhA1 LYS 2 HB3 -0.00 0.05 -0.12 -0.04 1.79 1.68 2dfhA1 LYS 2 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2dfhA1 LYS 2 HG3 -0.02 0.11 -0.10 -0.04 1.46 1.41 2dfhA1 LYS 2 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.49 2dfhA1 LYS 2 HD3 0.00 -0.00 -0.16 -0.04 1.68 1.48 2dfhA1 LYS 2 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2dfhA1 LYS 2 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 2dfhA1 ILE 3 H 0.03 0.72 0.37 -0.55 8.25 8.82 2dfhA1 ILE 3 HA 0.08 0.15 0.95 -0.75 4.18 4.60 2dfhA1 ILE 3 HB 0.06 0.00 0.08 -0.04 1.89 1.99 2dfhA1 ILE 3 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 2dfhA1 ILE 3 HG13 0.07 -0.02 -0.03 -0.04 1.21 1.19 2dfhA1 ILE 3 HG23 0.19 -0.01 -0.06 -0.04 0.93 1.00 2dfhA1 ILE 3 HD13 0.10 0.01 -0.18 -0.04 0.88 0.78 2dfhA1 ALA 4 H 0.09 0.62 0.46 -0.55 8.40 9.02 2dfhA1 ALA 4 HA 0.06 0.31 1.28 -0.75 4.34 5.24 2dfhA1 ALA 4 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 2dfhA1 GLY 5 H 0.05 0.59 0.41 -0.55 8.43 8.94 2dfhA1 GLY 5 HA2 0.12 0.28 0.98 -0.51 4.01 4.88 2dfhA1 GLY 5 HA3 0.08 -0.04 0.03 -0.51 4.01 3.57 2dfhA1 ILE 6 H 0.11 0.42 0.38 -0.55 8.25 8.61 2dfhA1 ILE 6 HA -0.02 0.36 0.99 -0.75 4.18 4.75 2dfhA1 ILE 6 HB -0.00 0.05 -0.07 -0.04 1.89 1.83 2dfhA1 ILE 6 HG12 -0.72 -0.10 -0.18 -0.04 1.49 0.45 2dfhA1 ILE 6 HG13 -0.29 0.24 -0.02 -0.04 1.21 1.10 2dfhA1 ILE 6 HG23 0.21 -0.01 -0.07 -0.04 0.93 1.02 2dfhA1 ILE 6 HD13 -0.25 -0.02 -0.06 -0.04 0.88 0.51 2dfhA1 ASP 7 H -0.10 0.65 0.38 -0.55 8.40 8.79 2dfhA1 ASP 7 HA 0.16 0.06 0.71 -0.75 4.63 4.81 2dfhA1 ASP 7 HB2 0.08 -0.00 -0.21 -0.04 2.71 2.53 2dfhA1 ASP 7 HB3 0.05 0.05 -0.11 -0.04 2.70 2.64 2dfhA1 GLU 8 H 0.14 0.15 0.25 -0.55 8.60 8.59 2dfhA1 GLU 8 HA 0.02 0.30 1.10 -0.75 4.29 4.96 2dfhA1 GLU 8 HB2 0.13 0.19 0.08 -0.04 2.09 2.45 2dfhA1 GLU 8 HB3 0.18 -0.05 -0.14 -0.04 1.99 1.93 2dfhA1 GLU 8 HG2 0.27 -0.11 -0.01 -0.04 2.34 2.45 2dfhA1 GLU 8 HG3 0.16 -0.03 -0.35 -0.04 2.34 2.08 2dfhA1 ALA 9 H 0.07 0.77 0.42 -0.55 8.40 9.11 2dfhA1 ALA 9 HA 0.09 0.06 0.80 -0.75 4.34 4.54 2dfhA1 ALA 9 HB3 0.06 0.03 -0.10 -0.04 1.41 1.35 2dfhA1 GLY 10 H 0.12 0.08 0.17 -0.55 8.43 8.25 2dfhA1 GLY 10 HA2 0.04 -0.01 0.37 -0.51 4.01 3.89 2dfhA1 GLY 10 HA3 0.01 0.30 0.51 -0.51 4.01 4.33 2dfhA1 ARG 11 H 0.14 -0.06 0.01 -0.55 8.46 7.99 2dfhA1 ARG 11 HA 0.13 0.25 0.68 -0.75 4.34 4.65 2dfhA1 ARG 11 HB2 0.15 0.00 -0.06 -0.04 1.90 1.94 2dfhA1 ARG 11 HB3 0.14 -0.10 0.06 -0.04 1.80 1.87 2dfhA1 ARG 11 HG2 0.14 0.01 -0.27 -0.04 1.67 1.51 2dfhA1 ARG 11 HG3 0.17 0.06 -0.02 -0.04 1.67 1.83 2dfhA1 ARG 11 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.19 2dfhA1 ARG 11 HD3 0.12 0.00 -0.06 -0.04 3.22 3.24 2dfhA1 GLY 12 H 0.19 -0.09 0.04 -0.55 8.43 8.03 2dfhA1 GLY 12 HA2 0.24 0.18 0.61 -0.51 4.01 4.54 2dfhA1 GLY 12 HA3 0.27 -0.09 0.28 -0.51 4.01 3.95 2dfhA1 PRO 13 HA -0.51 -0.09 0.49 -0.51 4.44 3.83 2dfhA1 PRO 13 HB2 -0.40 0.25 -0.01 -0.04 2.28 2.08 2dfhA1 PRO 13 HB3 -1.09 -0.14 -0.15 -0.04 2.02 0.60 2dfhA1 PRO 13 HG2 -0.28 0.27 -0.20 -0.04 2.03 1.78 2dfhA1 PRO 13 HG3 -0.29 0.01 -0.03 -0.04 2.03 1.68 2dfhA1 PRO 13 HD2 -0.12 0.12 -0.87 -0.04 3.68 2.78 2dfhA1 PRO 13 HD3 -0.48 -0.12 -0.02 -0.04 3.65 2.99 2dfhA1 VAL 14 H -0.19 0.42 0.40 -0.55 8.24 8.32 2dfhA1 VAL 14 HA -0.95 0.17 0.73 -0.75 4.13 3.32 2dfhA1 VAL 14 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 2dfhA1 VAL 14 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.76 2dfhA1 VAL 14 HG23 -0.26 -0.04 0.09 -0.04 0.95 0.70 2dfhA1 ILE 15 H -0.26 0.22 0.10 -0.55 8.25 7.76 2dfhA1 ILE 15 HA -0.24 0.24 1.13 -0.75 4.18 4.56 2dfhA1 ILE 15 HB -0.13 -0.11 0.10 -0.04 1.89 1.71 2dfhA1 ILE 15 HG12 -0.11 0.04 -0.14 -0.04 1.49 1.24 2dfhA1 ILE 15 HG13 -0.12 -0.14 -0.19 -0.04 1.21 0.72 2dfhA1 ILE 15 HG23 -0.15 0.03 -0.14 -0.04 0.93 0.63 2dfhA1 ILE 15 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.84 2dfhA1 GLY 16 H -0.18 0.52 0.24 -0.55 8.43 8.46 2dfhA1 GLY 16 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 2dfhA1 GLY 16 HA3 -0.12 0.13 0.61 -0.51 4.01 4.11 2dfhA1 PRO 17 HA -0.07 0.19 0.54 -0.51 4.44 4.59 2dfhA1 PRO 17 HB2 -0.00 0.02 -0.23 -0.04 2.28 2.03 2dfhA1 PRO 17 HB3 -0.02 -0.10 -0.27 -0.04 2.02 1.59 2dfhA1 PRO 17 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.87 2dfhA1 PRO 17 HG3 -0.02 0.01 -0.05 -0.04 2.03 1.93 2dfhA1 PRO 17 HD2 -0.06 0.09 0.16 -0.04 3.68 3.83 2dfhA1 PRO 17 HD3 -0.06 0.08 0.13 -0.04 3.65 3.76 2dfhA1 MET 18 H 0.03 0.43 0.28 -0.55 8.47 8.66 2dfhA1 MET 18 HA 0.04 0.30 0.89 -0.75 4.52 4.99 2dfhA1 MET 18 HB2 0.10 0.10 0.10 -0.04 2.15 2.41 2dfhA1 MET 18 HB3 0.16 -0.11 0.15 -0.04 2.03 2.19 2dfhA1 MET 18 HG2 0.14 -0.04 -0.24 -0.04 2.63 2.44 2dfhA1 MET 18 HG3 0.14 0.04 -0.14 -0.04 2.56 2.55 2dfhA1 MET 18 HE3 0.27 -0.01 -0.01 -0.04 2.10 2.31 2dfhA1 VAL 19 H 0.06 0.59 0.26 -0.55 8.24 8.60 2dfhA1 VAL 19 HA 0.03 0.39 1.25 -0.75 4.13 5.05 2dfhA1 VAL 19 HB 0.04 -0.12 0.07 -0.04 2.12 2.07 2dfhA1 VAL 19 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 2dfhA1 VAL 19 HG23 0.02 0.02 -0.31 -0.04 0.95 0.63 2dfhA1 ILE 20 H 0.00 0.65 0.33 -0.55 8.25 8.68 2dfhA1 ILE 20 HA -0.09 0.18 1.14 -0.75 4.18 4.66 2dfhA1 ILE 20 HB -0.07 0.02 0.13 -0.04 1.89 1.93 2dfhA1 ILE 20 HG12 0.03 -0.04 -0.13 -0.04 1.49 1.32 2dfhA1 ILE 20 HG13 0.05 -0.04 -0.40 -0.04 1.21 0.78 2dfhA1 ILE 20 HG23 -0.45 0.00 -0.18 -0.04 0.93 0.26 2dfhA1 ILE 20 HD13 0.10 0.00 -0.18 -0.04 0.88 0.77 2dfhA1 ALA 21 H -0.11 0.64 0.36 -0.55 8.40 8.75 2dfhA1 ALA 21 HA -0.01 0.36 1.27 -0.75 4.34 5.20 2dfhA1 ALA 21 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 2dfhA1 ALA 22 H 0.01 0.80 0.41 -0.55 8.40 9.08 2dfhA1 ALA 22 HA -0.02 0.26 1.24 -0.75 4.34 5.07 2dfhA1 ALA 22 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 2dfhA1 VAL 23 H 0.02 0.63 0.44 -0.55 8.24 8.79 2dfhA1 VAL 23 HA 0.08 0.26 1.20 -0.75 4.13 4.92 2dfhA1 VAL 23 HB 0.01 0.05 0.08 -0.04 2.12 2.21 2dfhA1 VAL 23 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.66 2dfhA1 VAL 23 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 2dfhA1 VAL 24 H 0.05 0.59 0.36 -0.55 8.24 8.69 2dfhA1 VAL 24 HA 0.03 0.29 1.07 -0.75 4.13 4.76 2dfhA1 VAL 24 HB -0.01 -0.11 0.07 -0.04 2.12 2.03 2dfhA1 VAL 24 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.64 2dfhA1 VAL 24 HG23 -0.02 0.06 -0.29 -0.04 0.95 0.67 2dfhA1 VAL 25 H 0.02 0.84 0.39 -0.55 8.24 8.95 2dfhA1 VAL 25 HA 0.01 0.11 0.99 -0.75 4.13 4.49 2dfhA1 VAL 25 HB 0.01 -0.02 -0.14 -0.04 2.12 1.92 2dfhA1 VAL 25 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2dfhA1 VAL 25 HG23 0.00 0.09 -0.02 -0.04 0.95 0.98 2dfhA1 ASP 26 H 0.01 0.22 0.22 -0.55 8.40 8.29 2dfhA1 ASP 26 HA 0.01 0.24 0.85 -0.75 4.63 4.98 2dfhA1 ASP 26 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2dfhA1 ASP 26 HB3 0.00 -0.05 0.15 -0.04 2.70 2.77 2dfhA1 GLU 27 H 0.02 0.75 0.38 -0.55 8.60 9.20 2dfhA1 GLU 27 HA 0.02 -0.00 0.42 -0.75 4.29 3.98 2dfhA1 GLU 27 HB2 0.02 0.10 0.20 -0.04 2.09 2.37 2dfhA1 GLU 27 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 2dfhA1 GLU 27 HG2 0.04 -0.09 0.05 -0.04 2.34 2.29 2dfhA1 GLU 27 HG3 0.03 0.18 0.05 -0.04 2.34 2.56 2dfhA1 ASN 28 H 0.01 0.11 -0.27 -0.55 8.53 7.83 2dfhA1 ASN 28 HA 0.01 0.10 0.46 -0.75 4.76 4.57 2dfhA1 ASN 28 HB2 0.00 0.00 0.02 -0.04 2.88 2.86 2dfhA1 ASN 28 HB3 0.00 0.03 0.09 -0.04 2.79 2.88 2dfhA1 ASN 28 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2dfhA1 ASN 28 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2dfhA1 SER 29 H 0.01 0.57 -0.33 -0.55 8.46 8.16 2dfhA1 SER 29 HA 0.00 0.18 0.92 -0.75 4.49 4.84 2dfhA1 SER 29 HB2 0.00 -0.01 0.14 -0.04 3.95 4.05 2dfhA1 SER 29 HB3 -0.00 0.01 0.18 -0.04 3.93 4.07 2dfhA1 LEU 30 H 0.01 0.35 -0.17 -0.55 8.37 8.00 2dfhA1 LEU 30 HA 0.00 -0.03 0.32 -0.75 4.35 3.89 2dfhA1 LEU 30 HB2 0.01 0.31 0.19 -0.04 1.64 2.11 2dfhA1 LEU 30 HB3 0.00 -0.06 -0.05 -0.04 1.64 1.49 2dfhA1 LEU 30 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 2dfhA1 LEU 30 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2dfhA1 LEU 30 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 2dfhA1 PRO 31 HA -0.00 0.01 0.41 -0.51 4.44 4.34 2dfhA1 PRO 31 HB2 0.00 0.07 -0.01 -0.04 2.28 2.29 2dfhA1 PRO 31 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2dfhA1 PRO 31 HG2 0.00 0.10 0.02 -0.04 2.03 2.11 2dfhA1 PRO 31 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2dfhA1 PRO 31 HD2 0.00 0.19 -0.36 -0.04 3.68 3.47 2dfhA1 PRO 31 HD3 0.01 0.18 0.05 -0.04 3.65 3.84 2dfhA1 LYS 32 H -0.00 0.36 -0.31 -0.55 8.42 7.91 2dfhA1 LYS 32 HA -0.00 0.02 0.34 -0.75 4.32 3.93 2dfhA1 LYS 32 HB2 -0.01 0.18 0.14 -0.04 1.87 2.14 2dfhA1 LYS 32 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 2dfhA1 LYS 32 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2dfhA1 LYS 32 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.49 2dfhA1 LYS 32 HD2 -0.00 0.04 0.12 -0.04 1.69 1.80 2dfhA1 LYS 32 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2dfhA1 LYS 32 HE2 -0.00 0.02 0.07 -0.04 2.99 3.03 2dfhA1 LYS 32 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 2dfhA1 LEU 33 H -0.00 0.38 -0.19 -0.55 8.37 8.01 2dfhA1 LEU 33 HA -0.01 0.07 0.35 -0.75 4.35 4.01 2dfhA1 LEU 33 HB2 -0.00 0.15 0.08 -0.04 1.64 1.82 2dfhA1 LEU 33 HB3 -0.00 -0.09 -0.12 -0.04 1.64 1.38 2dfhA1 LEU 33 HG -0.01 0.11 -0.02 -0.04 1.64 1.68 2dfhA1 LEU 33 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2dfhA1 LEU 33 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2dfhA1 GLU 34 H -0.00 0.37 -0.15 -0.55 8.60 8.27 2dfhA1 GLU 34 HA -0.01 -0.07 0.49 -0.75 4.29 3.95 2dfhA1 GLU 35 H -0.00 0.55 -0.18 -0.55 8.60 8.42 2dfhA1 GLU 35 HA -0.00 0.02 0.45 -0.75 4.29 4.00 2dfhA1 GLU 35 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 2dfhA1 GLU 35 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 2dfhA1 GLU 35 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.23 2dfhA1 GLU 35 HG3 -0.00 0.20 -0.05 -0.04 2.34 2.45 2dfhA1 LEU 36 H -0.00 0.33 -0.40 -0.55 8.37 7.75 2dfhA1 LEU 36 HA -0.00 0.08 0.49 -0.75 4.35 4.16 2dfhA1 LEU 36 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 2dfhA1 LEU 36 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 2dfhA1 LEU 36 HG -0.01 0.14 -0.06 -0.04 1.64 1.68 2dfhA1 LEU 36 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2dfhA1 LEU 36 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2dfhA1 LYS 37 H -0.00 0.29 -0.64 -0.55 8.42 7.51 2dfhA1 LYS 37 HA -0.00 0.01 0.28 -0.75 4.32 3.84 2dfhA1 VAL 38 H -0.00 0.27 -0.05 -0.55 8.24 7.91 2dfhA1 VAL 38 HA 0.01 0.15 0.40 -0.75 4.13 3.94 2dfhA1 VAL 38 HB 0.01 -0.03 -0.12 -0.04 2.12 1.94 2dfhA1 VAL 38 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 2dfhA1 VAL 38 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 2dfhA1 ARG 39 H -0.00 0.11 -0.22 -0.55 8.46 7.80 2dfhA1 ARG 39 HA 0.00 0.13 0.46 -0.75 4.34 4.19 2dfhA1 ARG 39 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 2dfhA1 ARG 39 HB3 -0.01 0.07 0.17 -0.04 1.80 1.98 2dfhA1 ARG 39 HG2 -0.01 0.11 -0.19 -0.04 1.67 1.54 2dfhA1 ARG 39 HG3 -0.00 -0.16 -0.07 -0.04 1.67 1.40 2dfhA1 ARG 39 HD2 -0.02 -0.10 -0.09 -0.04 3.22 2.97 2dfhA1 ARG 39 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 2dfhA1 ASP 40 H 0.00 0.27 -0.87 -0.55 8.40 7.26 2dfhA1 ASP 40 HA -0.00 0.05 0.50 -0.75 4.63 4.43 2dfhA1 ASP 40 HB2 -0.00 0.01 -0.41 -0.04 2.71 2.27 2dfhA1 ASP 40 HB3 -0.00 0.13 -0.04 -0.04 2.70 2.74 2dfhA1 SER 41 H 0.01 0.31 0.10 -0.55 8.46 8.33 2dfhA1 SER 41 HA 0.01 0.17 0.65 -0.75 4.49 4.57 2dfhA1 SER 41 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2dfhA1 SER 41 HB3 0.01 0.09 0.12 -0.04 3.93 4.11 2dfhA1 LYS 42 H 0.01 0.08 -0.16 -0.55 8.42 7.79 2dfhA1 LYS 42 HA 0.01 0.10 0.38 -0.75 4.32 4.05 2dfhA1 LYS 42 HB2 0.00 0.00 -0.00 -0.04 1.87 1.83 2dfhA1 LYS 42 HB3 0.00 0.03 0.00 -0.04 1.79 1.78 2dfhA1 LYS 42 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2dfhA1 LYS 42 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 2dfhA1 LYS 42 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2dfhA1 LYS 42 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2dfhA1 LYS 42 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2dfhA1 LYS 42 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 2dfhA1 LYS 43 H 0.00 0.11 -0.39 -0.55 8.42 7.59 2dfhA1 LYS 43 HA -0.00 0.12 0.50 -0.75 4.32 4.18 2dfhA1 LEU 44 H 0.00 0.31 -0.55 -0.55 8.37 7.59 2dfhA1 LEU 44 HA 0.00 0.03 0.49 -0.75 4.35 4.12 2dfhA1 LEU 44 HB2 0.01 0.22 0.07 -0.04 1.64 1.90 2dfhA1 LEU 44 HB3 0.01 -0.11 0.01 -0.04 1.64 1.51 2dfhA1 LEU 44 HG 0.01 0.01 0.07 -0.04 1.64 1.68 2dfhA1 LEU 44 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 2dfhA1 LEU 44 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2dfhA1 THR 45 H -0.00 0.04 0.17 -0.55 8.28 7.94 2dfhA1 THR 45 HA -0.00 0.26 0.63 -0.75 4.39 4.53 2dfhA1 THR 45 HB -0.01 0.04 0.14 -0.04 4.32 4.46 2dfhA1 THR 45 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 2dfhA1 PRO 46 HA -0.02 0.11 0.37 -0.51 4.44 4.39 2dfhA1 PRO 46 HB2 -0.02 -0.01 0.09 -0.04 2.28 2.30 2dfhA1 PRO 46 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 2dfhA1 PRO 46 HG2 -0.01 0.07 0.09 -0.04 2.03 2.13 2dfhA1 PRO 46 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2dfhA1 PRO 46 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2dfhA1 PRO 46 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 2dfhA1 LYS 47 H -0.01 0.14 -0.14 -0.55 8.42 7.85 2dfhA1 LYS 47 HA -0.03 0.14 0.44 -0.75 4.32 4.12 2dfhA1 LYS 47 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2dfhA1 LYS 47 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.74 2dfhA1 LYS 47 HG2 -0.02 0.04 0.02 -0.04 1.46 1.47 2dfhA1 LYS 47 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2dfhA1 LYS 47 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2dfhA1 LYS 47 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2dfhA1 LYS 47 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2dfhA1 LYS 47 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2dfhA1 ARG 48 H -0.00 0.10 -0.19 -0.55 8.46 7.82 2dfhA1 ARG 48 HA 0.01 0.12 0.59 -0.75 4.34 4.31 2dfhA1 ARG 48 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 2dfhA1 ARG 48 HB3 0.01 0.06 0.06 -0.04 1.80 1.88 2dfhA1 ARG 48 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 2dfhA1 ARG 48 HG3 -0.00 -0.07 0.00 -0.04 1.67 1.56 2dfhA1 ARG 48 HD2 0.00 -0.06 0.07 -0.04 3.22 3.18 2dfhA1 ARG 48 HD3 0.00 0.06 0.04 -0.04 3.22 3.27 2dfhA1 ARG 49 H 0.00 0.65 -0.13 -0.55 8.46 8.42 2dfhA1 ARG 49 HA 0.03 0.05 0.49 -0.75 4.34 4.16 2dfhA1 ARG 49 HB2 0.01 0.07 -0.04 -0.04 1.90 1.89 2dfhA1 ARG 49 HB3 0.00 0.08 0.00 -0.04 1.80 1.84 2dfhA1 ARG 49 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.55 2dfhA1 ARG 49 HG3 0.05 -0.06 0.09 -0.04 1.67 1.70 2dfhA1 ARG 49 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 2dfhA1 ARG 49 HD3 0.02 0.08 -0.06 -0.04 3.22 3.22 2dfhA1 GLU 50 H -0.01 0.28 -0.50 -0.55 8.60 7.83 2dfhA1 GLU 50 HA -0.04 0.04 0.47 -0.75 4.29 4.01 2dfhA1 GLU 50 HB2 -0.08 0.12 0.14 -0.04 2.09 2.23 2dfhA1 GLU 50 HB3 -0.03 0.16 0.11 -0.04 1.99 2.19 2dfhA1 GLU 50 HG2 -0.05 -0.01 -0.05 -0.04 2.34 2.19 2dfhA1 GLU 50 HG3 -0.26 -0.04 0.06 -0.04 2.34 2.07 2dfhA1 LYS 51 H 0.02 0.24 -0.34 -0.55 8.42 7.79 2dfhA1 LYS 51 HA 0.04 0.04 0.42 -0.75 4.32 4.07 2dfhA1 LYS 51 HB2 0.02 0.27 0.27 -0.04 1.87 2.39 2dfhA1 LYS 51 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 2dfhA1 LYS 51 HG2 0.01 0.06 0.08 -0.04 1.46 1.57 2dfhA1 LYS 51 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2dfhA1 LYS 51 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2dfhA1 LYS 51 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 2dfhA1 LYS 51 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dfhA1 LYS 51 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dfhA1 LEU 52 H 0.05 0.43 -0.11 -0.55 8.37 8.19 2dfhA1 LEU 52 HA 0.02 0.05 0.36 -0.75 4.35 4.02 2dfhA1 LEU 52 HB2 0.03 0.06 0.17 -0.04 1.64 1.87 2dfhA1 LEU 52 HB3 0.05 0.06 0.02 -0.04 1.64 1.73 2dfhA1 LEU 52 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2dfhA1 LEU 52 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2dfhA1 LEU 52 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2dfhA1 PHE 53 H 0.18 0.48 -0.39 -0.55 8.34 8.06 2dfhA1 PHE 53 HA -0.05 -0.04 0.30 -0.75 4.62 4.07 2dfhA1 PHE 53 HB2 -0.03 0.08 0.13 -0.04 3.15 3.29 2dfhA1 PHE 53 HB3 -0.03 0.32 0.21 -0.04 3.06 3.51 2dfhA1 PHE 53 HD2 -0.05 0.04 -0.16 -0.04 7.28 7.07 2dfhA1 PHE 53 HE2 -0.06 0.01 -0.00 -0.04 7.38 7.29 2dfhA1 PHE 53 HZ -0.08 0.01 -0.05 -0.04 7.32 7.16 2dfhA1 ASN 54 H 0.21 0.54 -0.13 -0.55 8.53 8.60 2dfhA1 ASN 54 HA 0.03 -0.00 0.37 -0.75 4.76 4.40 2dfhA1 ASN 54 HB2 0.07 0.11 0.14 -0.04 2.88 3.15 2dfhA1 ASN 54 HB3 0.05 -0.04 0.01 -0.04 2.79 2.78 2dfhA1 ASN 54 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.97 2dfhA1 ASN 54 HD22 0.06 -0.03 0.02 -0.04 7.74 7.75 2dfhA1 GLU 55 H 0.02 0.48 -0.26 -0.55 8.60 8.30 2dfhA1 GLU 55 HA -0.01 0.02 0.45 -0.75 4.29 3.99 2dfhA1 GLU 55 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 2dfhA1 GLU 55 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.90 2dfhA1 GLU 55 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2dfhA1 GLU 55 HG3 0.02 0.30 0.03 -0.04 2.34 2.65 2dfhA1 ILE 56 H -0.07 0.71 -0.10 -0.55 8.25 8.23 2dfhA1 ILE 56 HA -0.07 -0.03 0.40 -0.75 4.18 3.73 2dfhA1 ILE 56 HB -0.23 0.20 0.16 -0.04 1.89 1.98 2dfhA1 ILE 56 HG12 -0.05 -0.09 -0.02 -0.04 1.49 1.29 2dfhA1 ILE 56 HG13 -0.04 0.25 -0.02 -0.04 1.21 1.35 2dfhA1 ILE 56 HG23 -0.16 -0.03 -0.19 -0.04 0.93 0.51 2dfhA1 ILE 56 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.68 2dfhA1 LEU 57 H -0.24 0.53 -0.13 -0.55 8.37 7.97 2dfhA1 LEU 57 HA -0.21 -0.05 0.31 -0.75 4.35 3.65 2dfhA1 LEU 57 HB2 -0.12 0.19 0.07 -0.04 1.64 1.73 2dfhA1 LEU 57 HB3 -0.10 -0.04 0.04 -0.04 1.64 1.51 2dfhA1 LEU 57 HG -0.65 0.32 0.04 -0.04 1.64 1.31 2dfhA1 LEU 57 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 2dfhA1 LEU 57 HD23 -0.99 -0.04 -0.06 -0.04 0.89 -0.23 2dfhA1 GLY 58 H -0.06 0.30 -0.67 -0.55 8.43 7.46 2dfhA1 GLY 58 HA2 -0.01 0.05 0.46 -0.51 4.01 4.00 2dfhA1 GLY 58 HA3 -0.01 0.01 0.29 -0.51 4.01 3.78 2dfhA1 VAL 59 H -0.03 0.45 -0.09 -0.55 8.24 8.02 2dfhA1 VAL 59 HA -0.01 0.18 0.89 -0.75 4.13 4.43 2dfhA1 VAL 59 HB -0.01 -0.09 0.13 -0.04 2.12 2.11 2dfhA1 VAL 59 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2dfhA1 VAL 59 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.78 2dfhA1 LEU 60 H -0.02 0.23 -0.19 -0.55 8.37 7.85 2dfhA1 LEU 60 HA 0.01 -0.02 0.61 -0.75 4.35 4.20 2dfhA1 LEU 60 HB2 0.06 0.11 0.04 -0.04 1.64 1.81 2dfhA1 LEU 60 HB3 0.08 0.00 0.09 -0.04 1.64 1.77 2dfhA1 LEU 60 HG -0.08 0.28 -0.10 -0.04 1.64 1.70 2dfhA1 LEU 60 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 2dfhA1 LEU 60 HD23 -0.02 -0.05 -0.13 -0.04 0.89 0.65 2dfhA1 ASP 61 H 0.02 0.60 0.52 -0.55 8.40 8.99 2dfhA1 ASP 61 HA 0.00 0.14 0.66 -0.75 4.63 4.67 2dfhA1 ASP 61 HB2 -0.00 0.03 0.00 -0.04 2.71 2.70 2dfhA1 ASP 61 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.61 2dfhA1 ASP 62 H 0.04 0.31 0.27 -0.55 8.40 8.47 2dfhA1 ASP 62 HA -0.08 0.14 0.49 -0.75 4.63 4.43 2dfhA1 ASP 62 HB2 -0.06 0.17 -0.25 -0.04 2.71 2.53 2dfhA1 ASP 62 HB3 -0.05 -0.00 -0.07 -0.04 2.70 2.54 2dfhA1 TYR 63 H -0.28 0.32 0.24 -0.55 8.29 8.01 2dfhA1 TYR 63 HA -0.04 0.17 0.57 -0.75 4.56 4.50 2dfhA1 TYR 63 HB2 -0.05 0.05 0.15 -0.04 3.06 3.16 2dfhA1 TYR 63 HB3 -0.06 0.07 0.01 -0.04 2.98 2.97 2dfhA1 TYR 63 HD2 -0.05 -0.01 -0.35 -0.04 7.15 6.71 2dfhA1 TYR 63 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.75 2dfhA1 VAL 64 H 0.12 0.67 0.36 -0.55 8.24 8.83 2dfhA1 VAL 64 HA 0.01 0.16 0.84 -0.75 4.13 4.39 2dfhA1 VAL 64 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 2dfhA1 VAL 64 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 2dfhA1 VAL 64 HG23 -0.05 -0.00 -0.29 -0.04 0.95 0.56 2dfhA1 ILE 65 H 0.10 0.27 0.12 -0.55 8.25 8.19 2dfhA1 ILE 65 HA 0.05 0.22 1.06 -0.75 4.18 4.75 2dfhA1 ILE 65 HB 0.13 0.01 0.11 -0.04 1.89 2.10 2dfhA1 ILE 65 HG12 0.07 -0.02 -0.13 -0.04 1.49 1.37 2dfhA1 ILE 65 HG13 0.23 -0.07 -0.34 -0.04 1.21 0.99 2dfhA1 ILE 65 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 2dfhA1 ILE 65 HD13 0.11 0.01 -0.09 -0.04 0.88 0.87 2dfhA1 LEU 66 H 0.01 0.73 0.28 -0.55 8.37 8.85 2dfhA1 LEU 66 HA 0.02 0.17 0.94 -0.75 4.35 4.73 2dfhA1 LEU 66 HB2 -0.01 -0.02 0.20 -0.04 1.64 1.76 2dfhA1 LEU 66 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 2dfhA1 LEU 66 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 2dfhA1 LEU 66 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.75 2dfhA1 LEU 66 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 2dfhA1 GLU 67 H 0.03 0.23 0.10 -0.55 8.60 8.41 2dfhA1 GLU 67 HA 0.03 0.18 0.80 -0.75 4.29 4.55 2dfhA1 GLU 67 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.03 2dfhA1 GLU 67 HB3 0.02 -0.00 0.17 -0.04 1.99 2.14 2dfhA1 GLU 67 HG2 0.01 -0.02 -0.24 -0.04 2.34 2.04 2dfhA1 GLU 67 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 2dfhA1 LEU 68 H 0.05 0.76 0.26 -0.55 8.37 8.90 2dfhA1 LEU 68 HA 0.06 0.15 0.73 -0.75 4.35 4.55 2dfhA1 LEU 68 HB2 0.16 -0.07 0.20 -0.04 1.64 1.89 2dfhA1 LEU 68 HB3 0.22 -0.01 0.00 -0.04 1.64 1.81 2dfhA1 LEU 68 HG 0.07 0.13 -0.06 -0.04 1.64 1.74 2dfhA1 LEU 68 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 2dfhA1 LEU 68 HD23 0.04 0.00 -0.18 -0.04 0.89 0.71 2dfhA1 PRO 69 HA -0.03 0.15 0.35 -0.51 4.44 4.40 2dfhA1 PRO 69 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.17 2dfhA1 PRO 69 HB3 -0.00 0.11 0.11 -0.04 2.02 2.19 2dfhA1 PRO 69 HG2 0.02 -0.17 0.11 -0.04 2.03 1.95 2dfhA1 PRO 69 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2dfhA1 PRO 69 HD2 0.05 0.06 0.29 -0.04 3.68 4.04 2dfhA1 PRO 69 HD3 0.02 0.31 0.25 -0.04 3.65 4.20 2dfhA1 PRO 70 HA -0.21 0.11 0.25 -0.51 4.44 4.09 2dfhA1 PRO 70 HB2 -0.23 0.03 -0.70 -0.04 2.28 1.33 2dfhA1 PRO 70 HB3 -0.24 0.25 -0.18 -0.04 2.02 1.81 2dfhA1 PRO 70 HG2 -0.10 0.02 -0.20 -0.04 2.03 1.70 2dfhA1 PRO 70 HG3 -0.13 0.09 -0.16 -0.04 2.03 1.79 2dfhA1 PRO 70 HD2 -0.06 0.08 0.11 -0.04 3.68 3.76 2dfhA1 PRO 70 HD3 -0.10 0.10 -0.24 -0.04 3.65 3.38 2dfhA1 ASP 71 H -0.06 0.07 -0.53 -0.55 8.40 7.33 2dfhA1 ASP 71 HA -0.06 0.08 0.40 -0.75 4.63 4.29 2dfhA1 ASP 71 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 2dfhA1 ASP 71 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.61 2dfhA1 VAL 72 H -0.01 0.23 -0.13 -0.55 8.24 7.78 2dfhA1 VAL 72 HA 0.02 0.08 0.33 -0.75 4.13 3.81 2dfhA1 VAL 72 HB 0.11 0.06 -0.01 -0.04 2.12 2.24 2dfhA1 VAL 72 HG13 0.19 -0.00 -0.11 -0.04 0.97 1.00 2dfhA1 VAL 72 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 2dfhA1 ILE 73 H -0.09 0.34 -0.28 -0.55 8.25 7.68 2dfhA1 ILE 73 HA -0.72 -0.02 0.28 -0.75 4.18 2.97 2dfhA1 ILE 73 HB -0.25 0.13 -0.02 -0.04 1.89 1.70 2dfhA1 ILE 73 HG12 0.06 -0.08 -0.05 -0.04 1.49 1.38 2dfhA1 ILE 73 HG13 -0.01 0.05 -0.12 -0.04 1.21 1.09 2dfhA1 ILE 73 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.73 2dfhA1 ILE 73 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 2dfhA1 GLY 74 H -0.12 0.32 -0.43 -0.55 8.43 7.66 2dfhA1 GLY 74 HA2 0.16 0.03 0.55 -0.51 4.01 4.24 2dfhA1 GLY 74 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2dfhA1 SER 75 H -0.05 0.33 -0.48 -0.55 8.46 7.71 2dfhA1 SER 75 HA 0.01 0.17 0.85 -0.75 4.49 4.77 2dfhA1 SER 75 HB2 0.01 0.00 0.11 -0.04 3.95 4.02 2dfhA1 SER 75 HB3 0.02 -0.09 0.16 -0.04 3.93 3.97 2dfhA1 ARG 76 H -0.06 0.20 -0.36 -0.55 8.46 7.69 2dfhA1 ARG 76 HA 0.04 0.03 0.54 -0.75 4.34 4.19 2dfhA1 ARG 76 HB2 0.02 -0.19 -0.09 -0.04 1.90 1.61 2dfhA1 ARG 76 HB3 -0.38 0.03 0.01 -0.04 1.80 1.42 2dfhA1 ARG 76 HG2 -0.08 0.14 -0.02 -0.04 1.67 1.67 2dfhA1 ARG 76 HG3 -0.03 0.11 -0.26 -0.04 1.67 1.45 2dfhA1 ARG 76 HD2 -0.07 -0.16 -0.32 -0.04 3.22 2.63 2dfhA1 ARG 76 HD3 -0.55 0.01 0.00 -0.04 3.22 2.64 2dfhA1 GLU 77 H 0.08 0.02 0.10 -0.55 8.60 8.26 2dfhA1 GLU 77 HA 0.03 0.15 0.49 -0.75 4.29 4.22 2dfhA1 GLU 77 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 2dfhA1 GLU 77 HB3 0.05 -0.10 0.09 -0.04 1.99 1.99 2dfhA1 GLU 77 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 2dfhA1 GLU 77 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 2dfhA1 GLY 78 H 0.07 -0.02 -0.02 -0.55 8.43 7.92 2dfhA1 GLY 78 HA2 0.03 0.19 0.57 -0.51 4.01 4.29 2dfhA1 GLY 78 HA3 0.05 -0.10 0.36 -0.51 4.01 3.81 2dfhA1 THR 79 H 0.04 0.03 0.13 -0.55 8.28 7.94 2dfhA1 THR 79 HA 0.01 0.30 0.61 -0.75 4.39 4.56 2dfhA1 THR 79 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 2dfhA1 THR 79 HG23 0.01 0.05 0.05 -0.04 1.22 1.28 2dfhA1 LEU 80 H 0.02 0.22 0.17 -0.55 8.37 8.24 2dfhA1 LEU 80 HA 0.14 0.19 0.40 -0.75 4.35 4.33 2dfhA1 LEU 80 HB2 0.05 0.15 0.12 -0.04 1.64 1.92 2dfhA1 LEU 80 HB3 0.04 -0.05 0.13 -0.04 1.64 1.72 2dfhA1 LEU 80 HG 0.22 -0.04 0.03 -0.04 1.64 1.81 2dfhA1 LEU 80 HD13 0.19 0.04 0.02 -0.04 0.93 1.13 2dfhA1 LEU 80 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 2dfhA1 ASN 81 H 0.07 0.07 -0.20 -0.55 8.53 7.92 2dfhA1 ASN 81 HA 0.09 0.14 0.43 -0.75 4.76 4.67 2dfhA1 ASN 81 HB2 0.06 -0.03 0.04 -0.04 2.88 2.90 2dfhA1 ASN 81 HB3 0.07 0.04 -0.01 -0.04 2.79 2.84 2dfhA1 ASN 81 HD21 0.01 0.08 0.03 -0.04 7.03 7.11 2dfhA1 ASN 81 HD22 0.03 -0.02 0.04 -0.04 7.74 7.74 2dfhA1 GLU 82 H 0.09 0.09 -0.22 -0.55 8.60 8.01 2dfhA1 GLU 82 HA 0.05 0.08 0.39 -0.75 4.29 4.06 2dfhA1 GLU 82 HB2 0.09 0.09 0.05 -0.04 2.09 2.29 2dfhA1 GLU 82 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 2dfhA1 GLU 82 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 2dfhA1 GLU 82 HG3 0.05 -0.12 0.06 -0.04 2.34 2.29 2dfhA1 PHE 83 H 0.25 0.37 -0.38 -0.55 8.34 8.03 2dfhA1 PHE 83 HA 0.06 0.04 0.35 -0.75 4.62 4.32 2dfhA1 PHE 83 HB2 0.07 0.04 -0.01 -0.04 3.15 3.21 2dfhA1 PHE 83 HB3 0.08 0.16 0.11 -0.04 3.06 3.38 2dfhA1 PHE 83 HD2 0.08 -0.02 -0.09 -0.04 7.28 7.21 2dfhA1 PHE 83 HE2 0.06 0.02 -0.12 -0.04 7.38 7.31 2dfhA1 PHE 83 HZ 0.05 -0.02 -0.16 -0.04 7.32 7.15 2dfhA1 GLU 84 H 0.20 0.39 -0.27 -0.55 8.60 8.36 2dfhA1 GLU 84 HA 0.08 0.06 0.38 -0.75 4.29 4.06 2dfhA1 GLU 84 HB2 0.09 0.09 0.18 -0.04 2.09 2.40 2dfhA1 GLU 84 HB3 0.02 -0.07 -0.05 -0.04 1.99 1.86 2dfhA1 GLU 84 HG2 0.26 -0.02 -0.02 -0.04 2.34 2.52 2dfhA1 GLU 84 HG3 0.27 0.28 0.07 -0.04 2.34 2.92 2dfhA1 VAL 85 H 0.03 0.52 -0.10 -0.55 8.24 8.13 2dfhA1 VAL 85 HA -0.20 0.00 0.34 -0.75 4.13 3.51 2dfhA1 VAL 85 HB -0.05 0.08 0.06 -0.04 2.12 2.18 2dfhA1 VAL 85 HG13 -0.25 0.00 -0.20 -0.04 0.97 0.48 2dfhA1 VAL 85 HG23 -0.01 0.06 0.00 -0.04 0.95 0.97 2dfhA1 GLU 86 H -0.03 0.50 -0.30 -0.55 8.60 8.22 2dfhA1 GLU 86 HA -0.03 0.07 0.38 -0.75 4.29 3.95 2dfhA1 GLU 86 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 2dfhA1 GLU 86 HB3 -0.11 0.10 0.10 -0.04 1.99 2.04 2dfhA1 GLU 86 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.15 2dfhA1 GLU 86 HG3 -0.02 0.00 0.03 -0.04 2.34 2.32 2dfhA1 ASN 87 H -0.12 0.47 -0.25 -0.55 8.53 8.08 2dfhA1 ASN 87 HA -0.06 0.05 0.52 -0.75 4.76 4.52 2dfhA1 ASN 87 HB2 -0.23 0.11 0.08 -0.04 2.88 2.80 2dfhA1 ASN 87 HB3 -0.09 -0.05 -0.01 -0.04 2.79 2.60 2dfhA1 ASN 87 HD21 -0.94 -0.05 -0.06 -0.04 7.03 5.95 2dfhA1 ASN 87 HD22 -1.56 0.23 -0.01 -0.04 7.74 6.36 2dfhA1 PHE 88 H 0.28 0.48 -0.27 -0.55 8.34 8.28 2dfhA1 PHE 88 HA 0.02 0.01 0.41 -0.75 4.62 4.31 2dfhA1 PHE 88 HB2 -0.01 0.13 0.14 -0.04 3.15 3.37 2dfhA1 PHE 88 HB3 0.00 -0.04 -0.11 -0.04 3.06 2.88 2dfhA1 PHE 88 HD2 0.12 0.10 -0.08 -0.04 7.28 7.37 2dfhA1 PHE 88 HE2 0.16 -0.04 -0.11 -0.04 7.38 7.35 2dfhA1 PHE 88 HZ 0.10 -0.09 -0.08 -0.04 7.32 7.21 2dfhA1 ALA 89 H 0.09 0.47 -0.26 -0.55 8.40 8.15 2dfhA1 ALA 89 HA 0.04 -0.00 0.29 -0.75 4.34 3.92 2dfhA1 ALA 89 HB3 -0.01 0.09 0.05 -0.04 1.41 1.50 2dfhA1 LYS 90 H 0.01 0.42 -0.13 -0.55 8.42 8.17 2dfhA1 LYS 90 HA 0.02 0.05 0.29 -0.75 4.32 3.92 2dfhA1 LYS 90 HB2 -0.01 0.04 0.06 -0.04 1.87 1.92 2dfhA1 LYS 90 HB3 -0.02 0.04 0.06 -0.04 1.79 1.84 2dfhA1 LYS 90 HG2 -0.00 0.00 -0.25 -0.04 1.46 1.17 2dfhA1 LYS 90 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 2dfhA1 LYS 90 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2dfhA1 LYS 90 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 2dfhA1 LYS 90 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2dfhA1 LYS 90 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2dfhA1 ALA 91 H 0.01 0.43 -0.50 -0.55 8.40 7.79 2dfhA1 ALA 91 HA -0.01 0.00 0.33 -0.75 4.34 3.91 2dfhA1 ALA 91 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2dfhA1 LEU 92 H 0.05 0.58 -0.09 -0.55 8.37 8.36 2dfhA1 LEU 92 HA 0.06 -0.03 0.32 -0.75 4.35 3.95 2dfhA1 LEU 92 HB2 0.15 0.10 0.09 -0.04 1.64 1.93 2dfhA1 LEU 92 HB3 0.37 -0.03 -0.08 -0.04 1.64 1.85 2dfhA1 LEU 92 HG 0.07 0.12 -0.02 -0.04 1.64 1.78 2dfhA1 LEU 92 HD13 0.09 -0.03 -0.20 -0.04 0.93 0.75 2dfhA1 LEU 92 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.81 2dfhA1 ASN 93 H 0.11 0.81 -0.14 -0.55 8.53 8.76 2dfhA1 ASN 93 HA 0.20 0.01 0.37 -0.75 4.76 4.59 2dfhA1 ASN 93 HB2 0.06 0.07 0.02 -0.04 2.88 2.99 2dfhA1 ASN 93 HB3 0.08 -0.04 0.05 -0.04 2.79 2.83 2dfhA1 ASN 93 HD21 0.02 0.34 0.09 -0.04 7.03 7.43 2dfhA1 ASN 93 HD22 0.04 -0.05 -0.11 -0.04 7.74 7.57 2dfhA1 SER 94 H 0.01 0.36 -0.60 -0.55 8.46 7.68 2dfhA1 SER 94 HA -0.02 0.07 0.60 -0.75 4.49 4.38 2dfhA1 SER 94 HB2 -0.02 0.09 0.06 -0.04 3.95 4.04 2dfhA1 SER 94 HB3 -0.03 -0.12 0.08 -0.04 3.93 3.82 2dfhA1 LEU 95 H -0.07 0.35 -0.34 -0.55 8.37 7.76 2dfhA1 LEU 95 HA -0.09 -0.05 0.34 -0.75 4.35 3.79 2dfhA1 LEU 95 HB2 -0.20 0.20 -0.04 -0.04 1.64 1.55 2dfhA1 LEU 95 HB3 -0.15 -0.01 -0.21 -0.04 1.64 1.23 2dfhA1 LEU 95 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 2dfhA1 LEU 95 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 2dfhA1 LEU 95 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.56 2dfhA1 LYS 96 H -0.11 0.02 0.13 -0.55 8.42 7.90 2dfhA1 LYS 96 HA -0.09 0.17 0.56 -0.75 4.32 4.21 2dfhA1 LYS 96 HB2 -0.09 -0.07 0.15 -0.04 1.87 1.82 2dfhA1 LYS 96 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.67 2dfhA1 LYS 96 HG2 -0.07 0.04 0.02 -0.04 1.46 1.41 2dfhA1 LYS 96 HG3 -0.09 0.05 0.06 -0.04 1.46 1.44 2dfhA1 LYS 96 HD2 -0.08 -0.01 0.06 -0.04 1.69 1.62 2dfhA1 LYS 96 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.58 2dfhA1 LYS 96 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 2dfhA1 LYS 96 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 2dfhA1 VAL 97 H -0.10 0.01 -0.03 -0.55 8.24 7.57 2dfhA1 VAL 97 HA -0.09 0.12 0.61 -0.75 4.13 4.02 2dfhA1 VAL 97 HB -0.07 -0.07 -0.00 -0.04 2.12 1.94 2dfhA1 VAL 97 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 2dfhA1 VAL 97 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2dfhA1 LYS 98 H -0.16 0.16 0.01 -0.55 8.42 7.88 2dfhA1 LYS 98 HA -0.47 0.18 0.47 -0.75 4.32 3.74 2dfhA1 LYS 98 HB2 -0.19 -0.08 0.05 -0.04 1.87 1.60 2dfhA1 LYS 98 HB3 -0.74 0.07 -0.07 -0.04 1.79 1.00 2dfhA1 LYS 98 HG2 -0.26 0.05 -0.14 -0.04 1.46 1.07 2dfhA1 LYS 98 HG3 -0.27 -0.04 -0.05 -0.04 1.46 1.05 2dfhA1 LYS 98 HD2 -1.66 -0.07 -0.14 -0.04 1.69 -0.22 2dfhA1 LYS 98 HD3 -0.62 0.00 -0.36 -0.04 1.68 0.66 2dfhA1 LYS 98 HE2 -0.20 0.12 -0.11 -0.04 2.99 2.76 2dfhA1 LYS 98 HE3 -0.18 -0.11 -0.08 -0.04 2.99 2.58 2dfhA1 PRO 99 HA 0.01 0.02 0.56 -0.51 4.44 4.52 2dfhA1 PRO 99 HB2 0.06 0.03 -0.12 -0.04 2.28 2.21 2dfhA1 PRO 99 HB3 0.02 -0.01 -0.20 -0.04 2.02 1.79 2dfhA1 PRO 99 HG2 0.27 0.00 -0.16 -0.04 2.03 2.11 2dfhA1 PRO 99 HG3 0.10 -0.01 -0.09 -0.04 2.03 1.99 2dfhA1 PRO 99 HD2 -0.41 0.12 0.10 -0.04 3.68 3.44 2dfhA1 PRO 99 HD3 -0.13 0.24 0.09 -0.04 3.65 3.81 2dfhA1 ASP 100 H 0.04 0.51 0.38 -0.55 8.40 8.78 2dfhA1 ASP 100 HA 0.07 0.26 0.70 -0.75 4.63 4.91 2dfhA1 ASP 100 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 2dfhA1 ASP 100 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 2dfhA1 VAL 101 H 0.02 0.32 0.24 -0.55 8.24 8.27 2dfhA1 VAL 101 HA -0.10 0.20 1.02 -0.75 4.13 4.49 2dfhA1 VAL 101 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 2dfhA1 VAL 101 HG13 -0.42 -0.00 -0.09 -0.04 0.97 0.42 2dfhA1 VAL 101 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2dfhA1 ILE 102 H -0.20 0.96 0.35 -0.55 8.25 8.80 2dfhA1 ILE 102 HA -0.04 0.17 1.06 -0.75 4.18 4.62 2dfhA1 ILE 102 HB -0.07 -0.05 -0.01 -0.04 1.89 1.72 2dfhA1 ILE 102 HG12 0.10 0.03 -0.21 -0.04 1.49 1.37 2dfhA1 ILE 102 HG13 0.05 -0.07 -0.57 -0.04 1.21 0.58 2dfhA1 ILE 102 HG23 0.05 -0.02 -0.36 -0.04 0.93 0.56 2dfhA1 ILE 102 HD13 0.09 0.02 -0.26 -0.04 0.88 0.69 2dfhA1 TYR 103 H 0.07 0.77 0.31 -0.55 8.29 8.89 2dfhA1 TYR 103 HA -0.18 0.27 1.05 -0.75 4.56 4.95 2dfhA1 TYR 103 HB2 -0.18 0.01 0.27 -0.04 3.06 3.12 2dfhA1 TYR 103 HB3 -0.46 -0.07 0.07 -0.04 2.98 2.48 2dfhA1 TYR 103 HD2 -0.80 0.08 0.00 -0.04 7.15 6.39 2dfhA1 TYR 103 HE2 -0.22 0.00 -0.06 -0.04 6.85 6.53 2dfhA1 ALA 104 H 0.10 0.88 0.46 -0.55 8.40 9.29 2dfhA1 ALA 104 HA 0.25 0.26 1.10 -0.75 4.34 5.19 2dfhA1 ALA 104 HB3 0.39 0.01 -0.13 -0.04 1.41 1.64 2dfhA1 ASP 105 H 0.30 0.51 0.31 -0.55 8.40 8.97 2dfhA1 ASP 105 HA 0.13 0.13 0.79 -0.75 4.63 4.93 2dfhA1 ASP 105 HB2 0.16 0.05 0.17 -0.04 2.71 3.05 2dfhA1 ASP 105 HB3 0.18 0.03 0.27 -0.04 2.70 3.14 2dfhA1 ALA 106 H -0.03 0.51 0.14 -0.55 8.40 8.47 2dfhA1 ALA 106 HA -0.80 0.16 0.62 -0.75 4.34 3.57 2dfhA1 ALA 106 HB3 -0.28 0.00 -0.15 -0.04 1.41 0.94 2dfhA1 ALA 107 H -0.30 0.27 0.04 -0.55 8.40 7.87 2dfhA1 ALA 107 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2dfhA1 ALA 107 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2dfhA1 ASP 108 H -0.01 0.18 0.25 -0.55 8.40 8.27 2dfhA1 ASP 108 HA -0.27 -0.01 0.33 -0.75 4.63 3.93 2dfhA1 ASP 108 HB2 -0.04 0.13 -0.06 -0.04 2.71 2.70 2dfhA1 ASP 108 HB3 -0.08 0.02 0.15 -0.04 2.70 2.75 2dfhA1 VAL 109 H 0.30 0.21 -0.22 -0.55 8.24 7.98 2dfhA1 VAL 109 HA 0.04 0.15 0.56 -0.75 4.13 4.13 2dfhA1 VAL 109 HB 0.03 -0.03 -0.05 -0.04 2.12 2.03 2dfhA1 VAL 109 HG13 -0.01 0.08 -0.21 -0.04 0.97 0.79 2dfhA1 VAL 109 HG23 -0.18 -0.02 -0.40 -0.04 0.95 0.30 2dfhA1 ASP 110 H 0.06 0.18 0.06 -0.55 8.40 8.16 2dfhA1 ASP 110 HA 0.07 0.04 0.39 -0.75 4.63 4.37 2dfhA1 ASP 110 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 2dfhA1 ASP 110 HB3 0.05 -0.02 0.13 -0.04 2.70 2.82 2dfhA1 GLU 111 H -0.05 0.14 0.25 -0.55 8.60 8.40 2dfhA1 GLU 111 HA -0.06 0.07 0.36 -0.75 4.29 3.90 2dfhA1 GLU 111 HB2 -0.07 -0.08 0.24 -0.04 2.09 2.14 2dfhA1 GLU 111 HB3 -0.08 0.42 0.14 -0.04 1.99 2.43 2dfhA1 GLU 111 HG2 -0.70 -0.03 0.05 -0.04 2.34 1.61 2dfhA1 GLU 111 HG3 -0.40 -0.02 0.19 -0.04 2.34 2.07 2dfhA1 GLU 112 H 0.01 0.12 0.04 -0.55 8.60 8.21 2dfhA1 GLU 112 HA 0.02 0.11 0.43 -0.75 4.29 4.10 2dfhA1 GLU 112 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2dfhA1 GLU 112 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2dfhA1 GLU 112 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2dfhA1 GLU 112 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 2dfhA1 ARG 113 H 0.03 0.04 -0.30 -0.55 8.46 7.68 2dfhA1 ARG 113 HA 0.01 0.11 0.41 -0.75 4.34 4.10 2dfhA1 ARG 113 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 2dfhA1 ARG 113 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 2dfhA1 ARG 113 HG2 0.04 0.01 -0.20 -0.04 1.67 1.48 2dfhA1 ARG 113 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2dfhA1 ARG 113 HD2 0.02 0.03 -0.03 -0.04 3.22 3.19 2dfhA1 ARG 113 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2dfhA1 PHE 114 H 0.16 0.45 -0.26 -0.55 8.34 8.13 2dfhA1 PHE 114 HA -0.06 0.02 0.33 -0.75 4.62 4.16 2dfhA1 PHE 114 HB2 -0.05 0.01 -0.04 -0.04 3.15 3.03 2dfhA1 PHE 114 HB3 -0.06 0.13 0.08 -0.04 3.06 3.16 2dfhA1 PHE 114 HD2 -0.09 -0.01 -0.18 -0.04 7.28 6.96 2dfhA1 PHE 114 HE2 -0.23 -0.01 -0.19 -0.04 7.38 6.91 2dfhA1 PHE 114 HZ -1.32 0.04 -0.15 -0.04 7.32 5.86 2dfhA1 ALA 115 H 0.10 0.54 -0.09 -0.55 8.40 8.41 2dfhA1 ALA 115 HA -0.09 -0.01 0.27 -0.75 4.34 3.76 2dfhA1 ALA 115 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2dfhA1 ARG 116 H -0.04 0.57 -0.11 -0.55 8.46 8.33 2dfhA1 ARG 116 HA -0.08 0.04 0.42 -0.75 4.34 3.96 2dfhA1 ARG 116 HB2 -0.04 0.04 0.14 -0.04 1.90 1.99 2dfhA1 ARG 116 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.74 2dfhA1 ARG 116 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 2dfhA1 ARG 116 HG3 -0.03 0.18 0.13 -0.04 1.67 1.91 2dfhA1 ARG 116 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2dfhA1 ARG 116 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2dfhA1 GLU 117 H -0.11 0.52 -0.18 -0.55 8.60 8.29 2dfhA1 GLU 117 HA -0.09 0.05 0.41 -0.75 4.29 3.90 2dfhA1 GLU 117 HB2 -0.19 0.04 0.09 -0.04 2.09 1.99 2dfhA1 GLU 117 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.77 2dfhA1 GLU 117 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 2dfhA1 GLU 117 HG3 -0.05 0.28 0.09 -0.04 2.34 2.62 2dfhA1 LEU 118 H -0.32 0.51 -0.17 -0.55 8.37 7.85 2dfhA1 LEU 118 HA -0.22 0.06 0.41 -0.75 4.35 3.85 2dfhA1 LEU 118 HB2 -0.65 -0.04 0.04 -0.04 1.64 0.95 2dfhA1 LEU 118 HB3 -0.30 0.08 0.10 -0.04 1.64 1.48 2dfhA1 LEU 118 HG -0.11 0.03 -0.30 -0.04 1.64 1.21 2dfhA1 LEU 118 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 2dfhA1 LEU 118 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 2dfhA1 GLY 119 H -0.16 0.59 -0.05 -0.55 8.43 8.25 2dfhA1 GLY 119 HA2 -0.18 0.01 0.35 -0.51 4.01 3.68 2dfhA1 GLY 119 HA3 -0.14 0.02 0.33 -0.51 4.01 3.72 2dfhA1 GLU 120 H -0.11 0.38 -0.36 -0.55 8.60 7.96 2dfhA1 GLU 120 HA -0.09 0.06 0.45 -0.75 4.29 3.95 2dfhA1 GLU 120 HB2 -0.08 0.09 0.11 -0.04 2.09 2.17 2dfhA1 GLU 120 HB3 -0.06 -0.06 0.10 -0.04 1.99 1.92 2dfhA1 GLU 120 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.23 2dfhA1 GLU 120 HG3 -0.07 0.24 0.11 -0.04 2.34 2.58 2dfhA1 ARG 121 H -0.12 0.40 -0.56 -0.55 8.46 7.63 2dfhA1 ARG 121 HA -0.06 0.13 0.81 -0.75 4.34 4.46 2dfhA1 ARG 121 HB2 -0.09 0.11 0.10 -0.04 1.90 1.98 2dfhA1 ARG 121 HB3 -0.05 -0.09 0.10 -0.04 1.80 1.72 2dfhA1 ARG 121 HG2 -0.05 -0.04 -0.04 -0.04 1.67 1.50 2dfhA1 ARG 121 HG3 -0.08 0.18 -0.06 -0.04 1.67 1.67 2dfhA1 ARG 121 HD2 -0.08 0.02 -0.13 -0.04 3.22 2.99 2dfhA1 ARG 121 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2dfhA1 LEU 122 H -0.16 0.33 -0.18 -0.55 8.37 7.82 2dfhA1 LEU 122 HA -0.12 0.02 0.53 -0.75 4.35 4.03 2dfhA1 LEU 122 HB2 -0.45 0.18 0.13 -0.04 1.64 1.45 2dfhA1 LEU 122 HB3 -1.02 -0.09 0.02 -0.04 1.64 0.51 2dfhA1 LEU 122 HG -0.24 0.11 0.10 -0.04 1.64 1.57 2dfhA1 LEU 122 HD13 -0.49 -0.02 -0.14 -0.04 0.93 0.24 2dfhA1 LEU 122 HD23 -0.12 -0.04 -0.16 -0.04 0.89 0.52 2dfhA1 ASN 123 H 0.07 0.14 0.10 -0.55 8.53 8.30 2dfhA1 ASN 123 HA -0.00 0.18 0.69 -0.75 4.76 4.87 2dfhA1 ASN 123 HB2 0.06 -0.04 0.17 -0.04 2.88 3.03 2dfhA1 ASN 123 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 2dfhA1 ASN 123 HD21 0.08 0.17 0.04 -0.04 7.03 7.28 2dfhA1 ASN 123 HD22 0.06 -0.05 0.03 -0.04 7.74 7.73 2dfhA1 PHE 124 H -0.33 0.20 -0.38 -0.55 8.34 7.29 2dfhA1 PHE 124 HA -0.02 0.11 0.59 -0.75 4.62 4.55 2dfhA1 PHE 124 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 2dfhA1 PHE 124 HB3 -0.02 0.09 -0.19 -0.04 3.06 2.90 2dfhA1 PHE 124 HD2 -0.02 0.06 -0.28 -0.04 7.28 7.00 2dfhA1 PHE 124 HE2 -0.02 0.05 -0.30 -0.04 7.38 7.07 2dfhA1 PHE 124 HZ -0.02 -0.08 -0.18 -0.04 7.32 7.00 2dfhA1 GLU 125 H 0.14 0.11 0.09 -0.55 8.60 8.39 2dfhA1 GLU 125 HA -0.09 0.13 0.71 -0.75 4.29 4.29 2dfhA1 GLU 125 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.10 2dfhA1 GLU 125 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 2dfhA1 GLU 125 HG2 0.01 0.03 -0.39 -0.04 2.34 1.95 2dfhA1 GLU 125 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.24 2dfhA1 ALA 126 H -0.12 0.30 0.23 -0.55 8.40 8.27 2dfhA1 ALA 126 HA 0.00 0.19 0.54 -0.75 4.34 4.32 2dfhA1 ALA 126 HB3 0.01 0.06 -0.28 -0.04 1.41 1.15 2dfhA1 GLU 127 H -0.06 0.63 0.35 -0.55 8.60 8.97 2dfhA1 GLU 127 HA -0.09 0.14 0.90 -0.75 4.29 4.48 2dfhA1 GLU 127 HB2 -0.06 0.02 0.09 -0.04 2.09 2.10 2dfhA1 GLU 127 HB3 -0.10 -0.04 0.24 -0.04 1.99 2.05 2dfhA1 GLU 127 HG2 -0.12 0.03 -0.29 -0.04 2.34 1.92 2dfhA1 GLU 127 HG3 -0.07 0.01 0.04 -0.04 2.34 2.28 2dfhA1 VAL 128 H -0.11 0.20 0.17 -0.55 8.24 7.95 2dfhA1 VAL 128 HA -0.15 0.22 0.98 -0.75 4.13 4.42 2dfhA1 VAL 128 HB -0.10 0.02 0.10 -0.04 2.12 2.10 2dfhA1 VAL 128 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.64 2dfhA1 VAL 128 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.64 2dfhA1 VAL 129 H -0.22 0.93 0.42 -0.55 8.24 8.83 2dfhA1 VAL 129 HA -0.06 0.11 0.90 -0.75 4.13 4.32 2dfhA1 VAL 129 HB -0.57 -0.00 0.14 -0.04 2.12 1.65 2dfhA1 VAL 129 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.88 2dfhA1 VAL 129 HG23 -0.22 0.01 -0.22 -0.04 0.95 0.49 2dfhA1 ALA 130 H 0.04 0.20 0.14 -0.55 8.40 8.24 2dfhA1 ALA 130 HA 0.14 0.42 1.17 -0.75 4.34 5.32 2dfhA1 ALA 130 HB3 0.22 0.01 -0.04 -0.04 1.41 1.56 2dfhA1 LYS 131 H 0.14 0.53 0.41 -0.55 8.42 8.94 2dfhA1 LYS 131 HA -0.06 0.14 0.96 -0.75 4.32 4.61 2dfhA1 LYS 131 HB2 0.29 -0.06 -0.01 -0.04 1.87 2.05 2dfhA1 LYS 131 HB3 0.09 0.09 0.08 -0.04 1.79 2.01 2dfhA1 LYS 131 HG2 0.30 -0.10 -0.55 -0.04 1.46 1.08 2dfhA1 LYS 131 HG3 0.47 0.03 -0.10 -0.04 1.46 1.82 2dfhA1 LYS 131 HD2 0.09 0.01 0.03 -0.04 1.69 1.78 2dfhA1 LYS 131 HD3 0.06 0.09 0.11 -0.04 1.68 1.90 2dfhA1 LYS 131 HE2 0.15 -0.04 -0.09 -0.04 2.99 2.97 2dfhA1 LYS 131 HE3 0.25 0.02 -0.05 -0.04 2.99 3.16 2dfhA1 HIS 132 H -0.12 0.16 0.21 -0.55 8.41 8.12 2dfhA1 HIS 132 HA -0.01 0.23 0.70 -0.75 4.63 4.80 2dfhA1 HIS 132 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 2dfhA1 HIS 132 HB3 -0.00 0.01 0.12 -0.04 3.20 3.29 2dfhA1 HIS 132 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 2dfhA1 HIS 132 HE1 -0.05 -0.09 0.04 -0.04 7.75 7.61 2dfhA1 LYS 133 H 0.11 0.17 0.20 -0.55 8.42 8.34 2dfhA1 LYS 133 HA 0.06 0.01 0.36 -0.75 4.32 4.00 2dfhA1 LYS 133 HB2 0.02 -0.00 0.18 -0.04 1.87 2.03 2dfhA1 LYS 133 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 2dfhA1 LYS 133 HG2 0.04 -0.03 -0.23 -0.04 1.46 1.21 2dfhA1 LYS 133 HG3 0.05 0.49 -0.15 -0.04 1.46 1.80 2dfhA1 LYS 133 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.66 2dfhA1 LYS 133 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.60 2dfhA1 LYS 133 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2dfhA1 LYS 133 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2dfhA1 ALA 134 H 0.11 0.18 -0.22 -0.55 8.40 7.93 2dfhA1 ALA 134 HA 0.11 0.13 0.32 -0.75 4.34 4.14 2dfhA1 ALA 134 HB3 0.30 0.03 -0.02 -0.04 1.41 1.68 2dfhA1 ASP 135 H 0.09 0.04 -0.41 -0.55 8.40 7.56 2dfhA1 ASP 135 HA 0.09 0.05 0.15 -0.75 4.63 4.17 2dfhA1 ASP 135 HB2 0.05 0.08 -0.03 -0.04 2.71 2.77 2dfhA1 ASP 135 HB3 0.07 0.00 -0.04 -0.04 2.70 2.69 2dfhA1 ASP 136 H 0.01 0.35 -0.38 -0.55 8.40 7.83 2dfhA1 ASP 136 HA -0.01 0.17 0.70 -0.75 4.63 4.73 2dfhA1 ASP 136 HB2 -0.02 0.11 0.04 -0.04 2.71 2.80 2dfhA1 ASP 136 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 2dfhA1 ILE 137 H -0.08 0.04 -0.29 -0.55 8.25 7.38 2dfhA1 ILE 137 HA -0.24 0.19 0.73 -0.75 4.18 4.10 2dfhA1 ILE 137 HB -0.62 -0.07 0.13 -0.04 1.89 1.29 2dfhA1 ILE 137 HG12 -0.17 0.02 -0.06 -0.04 1.49 1.23 2dfhA1 ILE 137 HG13 -0.12 0.06 -0.03 -0.04 1.21 1.09 2dfhA1 ILE 137 HG23 -0.83 -0.01 -0.07 -0.04 0.93 -0.01 2dfhA1 ILE 137 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 2dfhA1 PHE 138 H -0.02 0.60 0.13 -0.55 8.34 8.50 2dfhA1 PHE 138 HA -0.12 0.32 0.98 -0.75 4.62 5.05 2dfhA1 PHE 138 HB2 -0.08 -0.11 0.13 -0.04 3.15 3.05 2dfhA1 PHE 138 HB3 -0.31 -0.01 0.03 -0.04 3.06 2.73 2dfhA1 PHE 138 HD2 -0.17 0.02 -0.00 -0.04 7.28 7.08 2dfhA1 PHE 138 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 2dfhA1 PHE 138 HZ 0.14 0.01 -0.07 -0.04 7.32 7.36 2dfhA1 PRO 139 HA 0.02 0.08 0.28 -0.51 4.44 4.31 2dfhA1 PRO 139 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 2dfhA1 PRO 139 HB3 0.00 0.03 -0.10 -0.04 2.02 1.90 2dfhA1 PRO 139 HG2 -0.01 0.08 0.04 -0.04 2.03 2.11 2dfhA1 PRO 139 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 2dfhA1 PRO 139 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2dfhA1 PRO 139 HD3 -0.02 0.42 0.24 -0.04 3.65 4.26 2dfhA1 VAL 140 H 0.02 0.17 -0.26 -0.55 8.24 7.62 2dfhA1 VAL 140 HA 0.02 0.10 0.28 -0.75 4.13 3.78 2dfhA1 VAL 140 HB 0.00 0.03 -0.04 -0.04 2.12 2.08 2dfhA1 VAL 140 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 2dfhA1 VAL 140 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 2dfhA1 VAL 141 H 0.11 0.27 -0.36 -0.55 8.24 7.71 2dfhA1 VAL 141 HA 0.09 0.01 0.42 -0.75 4.13 3.89 2dfhA1 VAL 141 HB 0.19 0.28 -0.11 -0.04 2.12 2.43 2dfhA1 VAL 141 HG13 0.15 -0.04 -0.27 -0.04 0.97 0.77 2dfhA1 VAL 141 HG23 0.20 0.00 -0.05 -0.04 0.95 1.06 2dfhA1 SER 142 H 0.07 0.51 -0.10 -0.55 8.46 8.38 2dfhA1 SER 142 HA 0.04 -0.06 0.40 -0.75 4.49 4.12 2dfhA1 SER 142 HB2 0.03 0.41 0.05 -0.04 3.95 4.40 2dfhA1 SER 142 HB3 0.02 0.06 0.06 -0.04 3.93 4.04 2dfhA1 ALA 143 H 0.02 0.50 -0.37 -0.55 8.40 8.01 2dfhA1 ALA 143 HA -0.01 0.04 0.33 -0.75 4.34 3.95 2dfhA1 ALA 143 HB3 -0.02 0.06 0.02 -0.04 1.41 1.42 2dfhA1 ALA 144 H 0.02 0.36 -0.22 -0.55 8.40 8.01 2dfhA1 ALA 144 HA -0.02 0.03 0.27 -0.75 4.34 3.87 2dfhA1 ALA 144 HB3 0.01 0.09 -0.05 -0.04 1.41 1.42 2dfhA1 SER 145 H 0.04 0.63 -0.27 -0.55 8.46 8.31 2dfhA1 SER 145 HA 0.04 -0.04 0.27 -0.75 4.49 4.01 2dfhA1 SER 145 HB2 0.06 -0.06 0.07 -0.04 3.95 3.98 2dfhA1 SER 145 HB3 0.04 0.25 0.10 -0.04 3.93 4.27 2dfhA1 ILE 146 H 0.03 0.47 -0.39 -0.55 8.25 7.81 2dfhA1 ILE 146 HA 0.06 -0.01 0.44 -0.75 4.18 3.92 2dfhA1 ILE 146 HB 0.03 0.21 0.14 -0.04 1.89 2.22 2dfhA1 ILE 146 HG12 0.04 -0.07 0.01 -0.04 1.49 1.42 2dfhA1 ILE 146 HG13 0.03 0.15 0.04 -0.04 1.21 1.40 2dfhA1 ILE 146 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.86 2dfhA1 ILE 146 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2dfhA1 LEU 147 H 0.03 0.47 -0.13 -0.55 8.37 8.19 2dfhA1 LEU 147 HA 0.48 0.04 0.40 -0.75 4.35 4.51 2dfhA1 LEU 147 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2dfhA1 LEU 147 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.58 2dfhA1 LEU 147 HG -0.16 0.10 -0.06 -0.04 1.64 1.48 2dfhA1 LEU 147 HD13 -0.48 -0.00 -0.11 -0.04 0.93 0.30 2dfhA1 LEU 147 HD23 -0.67 -0.02 -0.08 -0.04 0.89 0.08 2dfhA1 ALA 148 H 0.05 0.51 -0.26 -0.55 8.40 8.16 2dfhA1 ALA 148 HA 0.05 0.04 0.26 -0.75 4.34 3.93 2dfhA1 ALA 148 HB3 0.03 0.03 -0.12 -0.04 1.41 1.31 2dfhA1 LYS 149 H 0.06 0.66 -0.14 -0.55 8.42 8.44 2dfhA1 LYS 149 HA 0.04 -0.05 0.39 -0.75 4.32 3.95 2dfhA1 LYS 149 HB2 0.04 0.00 0.11 -0.04 1.87 1.99 2dfhA1 LYS 149 HB3 0.05 0.10 0.21 -0.04 1.79 2.11 2dfhA1 LYS 149 HG2 0.03 0.03 -0.05 -0.04 1.46 1.42 2dfhA1 LYS 149 HG3 0.01 -0.02 -0.32 -0.04 1.46 1.10 2dfhA1 LYS 149 HD2 0.03 -0.07 0.03 -0.04 1.69 1.65 2dfhA1 LYS 149 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2dfhA1 LYS 149 HE2 0.01 0.08 -0.03 -0.04 2.99 3.02 2dfhA1 LYS 149 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2dfhA1 VAL 150 H 0.05 0.69 -0.10 -0.55 8.24 8.32 2dfhA1 VAL 150 HA -0.08 -0.02 0.37 -0.75 4.13 3.65 2dfhA1 VAL 150 HB -0.13 0.12 0.12 -0.04 2.12 2.19 2dfhA1 VAL 150 HG13 -0.67 -0.01 -0.15 -0.04 0.97 0.09 2dfhA1 VAL 150 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2dfhA1 THR 151 H 0.00 0.56 -0.28 -0.55 8.28 8.02 2dfhA1 THR 151 HA -0.07 -0.01 0.36 -0.75 4.39 3.92 2dfhA1 THR 151 HB 0.03 0.09 0.06 -0.04 4.32 4.47 2dfhA1 THR 151 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 2dfhA1 ARG 152 H 0.00 0.51 -0.32 -0.55 8.46 8.10 2dfhA1 ARG 152 HA -0.01 0.05 0.40 -0.75 4.34 4.03 2dfhA1 ARG 152 HB2 0.02 0.18 0.14 -0.04 1.90 2.20 2dfhA1 ARG 152 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 2dfhA1 ARG 152 HG2 0.01 0.11 -0.05 -0.04 1.67 1.69 2dfhA1 ARG 152 HG3 0.04 -0.21 -0.14 -0.04 1.67 1.32 2dfhA1 ARG 152 HD2 0.04 -0.11 -0.00 -0.04 3.22 3.10 2dfhA1 ARG 152 HD3 0.00 -0.04 -0.14 -0.04 3.22 2.99 2dfhA1 ASP 153 H -0.02 0.60 -0.04 -0.55 8.40 8.39 2dfhA1 ASP 153 HA -0.02 0.01 0.47 -0.75 4.63 4.34 2dfhA1 ASP 153 HB2 -0.05 0.12 0.17 -0.04 2.71 2.91 2dfhA1 ASP 153 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.59 2dfhA1 ARG 154 H -0.07 0.63 -0.14 -0.55 8.46 8.33 2dfhA1 ARG 154 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 2dfhA1 ARG 154 HB2 -0.07 0.12 0.13 -0.04 1.90 2.03 2dfhA1 ARG 154 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.65 2dfhA1 ARG 154 HG2 -0.11 -0.06 0.01 -0.04 1.67 1.47 2dfhA1 ARG 154 HG3 -0.15 0.09 0.02 -0.04 1.67 1.59 2dfhA1 ARG 154 HD2 -0.23 0.00 -0.14 -0.04 3.22 2.81 2dfhA1 ARG 154 HD3 -0.12 -0.00 -0.04 -0.04 3.22 3.02 2dfhA1 ALA 155 H -0.03 0.48 -0.27 -0.55 8.40 8.03 2dfhA1 ALA 155 HA -0.02 0.01 0.45 -0.75 4.34 4.02 2dfhA1 ALA 155 HB3 -0.02 0.06 0.13 -0.04 1.41 1.53 2dfhA1 VAL 156 H -0.03 0.56 -0.04 -0.55 8.24 8.18 2dfhA1 VAL 156 HA -0.05 0.02 0.39 -0.75 4.13 3.73 2dfhA1 VAL 156 HB -0.03 0.06 0.18 -0.04 2.12 2.29 2dfhA1 VAL 156 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 2dfhA1 VAL 156 HG23 -0.04 0.05 0.05 -0.04 0.95 0.97 2dfhA1 GLU 157 H -0.03 0.57 -0.26 -0.55 8.60 8.33 2dfhA1 GLU 157 HA -0.03 -0.03 0.42 -0.75 4.29 3.90 2dfhA1 GLU 157 HB2 -0.03 0.24 0.20 -0.04 2.09 2.45 2dfhA1 GLU 157 HB3 -0.03 0.06 0.05 -0.04 1.99 2.02 2dfhA1 GLU 157 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.23 2dfhA1 GLU 157 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.26 2dfhA1 LYS 158 H -0.02 0.57 -0.16 -0.55 8.42 8.25 2dfhA1 LYS 158 HA -0.02 -0.01 0.43 -0.75 4.32 3.98 2dfhA1 LEU 159 H -0.01 0.48 -0.19 -0.55 8.37 8.10 2dfhA1 LEU 159 HA 0.10 0.03 0.49 -0.75 4.35 4.22 2dfhA1 LEU 159 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 2dfhA1 LEU 159 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 2dfhA1 LEU 159 HG -0.01 0.14 0.04 -0.04 1.64 1.77 2dfhA1 LEU 159 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 2dfhA1 LEU 159 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 2dfhA1 LYS 160 H -0.03 0.49 -0.18 -0.55 8.42 8.15 2dfhA1 LYS 160 HA -0.06 0.30 0.51 -0.75 4.32 4.31 2dfhA1 LYS 160 HB2 -0.03 0.18 0.20 -0.04 1.87 2.18 2dfhA1 LYS 160 HB3 -0.03 -0.11 -0.06 -0.04 1.79 1.55 2dfhA1 LYS 160 HG2 -0.09 -0.16 0.14 -0.04 1.46 1.32 2dfhA1 LYS 160 HG3 -0.07 0.22 0.07 -0.04 1.46 1.64 2dfhA1 LYS 160 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2dfhA1 LYS 160 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.52 2dfhA1 LYS 160 HE2 -0.05 -0.21 0.04 -0.04 2.99 2.72 2dfhA1 LYS 160 HE3 -0.04 0.12 -0.06 -0.04 2.99 2.96 2dfhA1 GLU 161 H -0.02 0.42 -0.21 -0.55 8.60 8.25 2dfhA1 GLU 161 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 2dfhA1 GLU 161 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 2dfhA1 GLU 161 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2dfhA1 GLU 161 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.23 2dfhA1 GLU 161 HG3 -0.02 0.31 0.11 -0.04 2.34 2.70 2dfhA1 GLU 162 H -0.01 0.24 -0.41 -0.55 8.60 7.88 2dfhA1 GLU 162 HA -0.11 0.11 0.71 -0.75 4.29 4.24 2dfhA1 GLU 162 HB2 -0.09 -0.03 0.06 -0.04 2.09 1.99 2dfhA1 GLU 162 HB3 -0.07 0.04 0.18 -0.04 1.99 2.11 2dfhA1 GLU 162 HG2 -0.98 0.02 -0.29 -0.04 2.34 1.05 2dfhA1 GLU 162 HG3 -0.29 -0.03 0.02 -0.04 2.34 1.99 2dfhA1 TYR 163 H 0.10 0.76 0.18 -0.55 8.29 8.79 2dfhA1 TYR 163 HA 0.09 0.18 0.89 -0.75 4.56 4.98 2dfhA1 TYR 163 HB2 -0.20 0.06 -0.01 -0.04 3.06 2.87 2dfhA1 TYR 163 HB3 0.10 -0.06 0.01 -0.04 2.98 2.99 2dfhA1 TYR 163 HD2 0.05 0.07 0.03 -0.04 7.15 7.26 2dfhA1 TYR 163 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2dfhA1 GLY 164 H 0.02 0.46 -0.01 -0.55 8.43 8.35 2dfhA1 GLY 164 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 2dfhA1 GLY 164 HA3 0.06 0.12 0.78 -0.51 4.01 4.46 2dfhA1 GLU 165 H 0.02 0.14 0.11 -0.55 8.60 8.32 2dfhA1 GLU 165 HA -0.06 0.02 0.53 -0.75 4.29 4.02 2dfhA1 GLU 165 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 2dfhA1 GLU 165 HB3 0.03 0.05 0.19 -0.04 1.99 2.21 2dfhA1 GLU 165 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2dfhA1 GLU 165 HG3 0.00 -0.06 -0.22 -0.04 2.34 2.02 2dfhA1 ILE 166 H -0.18 0.22 0.22 -0.55 8.25 7.96 2dfhA1 ILE 166 HA -0.46 0.21 0.69 -0.75 4.18 3.87 2dfhA1 ILE 166 HB -0.40 -0.08 -0.01 -0.04 1.89 1.36 2dfhA1 ILE 166 HG12 -0.20 0.06 0.04 -0.04 1.49 1.34 2dfhA1 ILE 166 HG13 -0.15 0.15 -0.26 -0.04 1.21 0.92 2dfhA1 ILE 166 HG23 -1.31 0.07 -0.24 -0.04 0.93 -0.60 2dfhA1 ILE 166 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 2dfhA1 GLY 167 H -0.06 0.04 -0.09 -0.55 8.43 7.78 2dfhA1 GLY 167 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 2dfhA1 GLY 167 HA3 0.02 -0.06 0.46 -0.51 4.01 3.92 2dfhA1 SER 168 H 0.06 0.02 0.19 -0.55 8.46 8.18 2dfhA1 SER 168 HA 0.05 0.21 0.56 -0.75 4.49 4.56 2dfhA1 SER 168 HB2 0.21 0.07 0.11 -0.04 3.95 4.30 2dfhA1 SER 168 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 2dfhA1 GLY 169 H 0.05 0.04 -0.05 -0.55 8.43 7.92 2dfhA1 GLY 169 HA2 -0.05 0.10 0.26 -0.51 4.01 3.80 2dfhA1 GLY 169 HA3 -0.11 0.37 0.77 -0.51 4.01 4.54 2dfhA1 TYR 170 H 0.23 -0.04 -0.12 -0.55 8.29 7.82 2dfhA1 TYR 170 HA 0.03 0.22 0.73 -0.75 4.56 4.78 2dfhA1 TYR 170 HB2 0.02 -0.07 0.08 -0.04 3.06 3.05 2dfhA1 TYR 170 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 2dfhA1 TYR 170 HD2 0.03 0.00 -0.14 -0.04 7.15 7.00 2dfhA1 TYR 170 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2dfhA1 PRO 171 HA 0.08 0.12 0.39 -0.51 4.44 4.51 2dfhA1 PRO 171 HB2 0.08 0.05 0.03 -0.04 2.28 2.41 2dfhA1 PRO 171 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 2dfhA1 PRO 171 HG2 0.15 -0.01 0.06 -0.04 2.03 2.19 2dfhA1 PRO 171 HG3 0.17 0.12 0.11 -0.04 2.03 2.38 2dfhA1 PRO 171 HD2 0.25 0.08 0.20 -0.04 3.68 4.17 2dfhA1 PRO 171 HD3 0.11 0.20 0.32 -0.04 3.65 4.23 2dfhA1 SER 172 H 0.14 0.03 -0.40 -0.55 8.46 7.69 2dfhA1 SER 172 HA 0.05 0.21 0.62 -0.75 4.49 4.61 2dfhA1 SER 172 HB2 0.05 -0.04 -0.03 -0.04 3.95 3.88 2dfhA1 SER 172 HB3 0.03 0.04 0.10 -0.04 3.93 4.05 2dfhA1 ASP 173 H 0.10 0.45 -0.25 -0.55 8.40 8.15 2dfhA1 ASP 173 HA 0.05 0.20 0.72 -0.75 4.63 4.85 2dfhA1 ASP 173 HB2 0.10 -0.01 0.15 -0.04 2.71 2.91 2dfhA1 ASP 173 HB3 0.09 0.07 0.25 -0.04 2.70 3.07 2dfhA1 PRO 174 HA 0.05 0.12 0.41 -0.51 4.44 4.51 2dfhA1 PRO 174 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 2dfhA1 PRO 174 HB3 0.04 0.09 0.08 -0.04 2.02 2.18 2dfhA1 PRO 174 HG2 0.03 0.06 0.11 -0.04 2.03 2.18 2dfhA1 PRO 174 HG3 0.03 0.12 0.09 -0.04 2.03 2.23 2dfhA1 PRO 174 HD2 0.03 0.01 0.26 -0.04 3.68 3.94 2dfhA1 PRO 174 HD3 0.03 0.40 0.42 -0.04 3.65 4.46 2dfhA1 ARG 175 H 0.05 0.11 -0.12 -0.55 8.46 7.95 2dfhA1 ARG 175 HA 0.07 0.13 0.33 -0.75 4.34 4.12 2dfhA1 ARG 175 HB2 0.04 -0.14 -0.03 -0.04 1.90 1.74 2dfhA1 ARG 175 HB3 0.05 0.10 -0.10 -0.04 1.80 1.81 2dfhA1 ARG 175 HG2 0.04 0.08 0.01 -0.04 1.67 1.76 2dfhA1 ARG 175 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 2dfhA1 ARG 175 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 2dfhA1 ARG 175 HD3 0.02 -0.10 0.01 -0.04 3.22 3.12 2dfhA1 THR 176 H 0.07 -0.00 -0.35 -0.55 8.28 7.45 2dfhA1 THR 176 HA 0.14 0.33 0.42 -0.75 4.39 4.53 2dfhA1 THR 176 HB 0.08 0.21 0.11 -0.04 4.32 4.67 2dfhA1 THR 176 HG23 0.05 0.01 -0.29 -0.04 1.22 0.95 2dfhA1 ARG 177 H 0.08 0.46 -0.10 -0.55 8.46 8.35 2dfhA1 ARG 177 HA 0.07 0.01 0.39 -0.75 4.34 4.06 2dfhA1 ARG 177 HB2 0.06 0.05 0.13 -0.04 1.90 2.09 2dfhA1 ARG 177 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 2dfhA1 ARG 177 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 2dfhA1 ARG 177 HG3 0.06 0.11 -0.04 -0.04 1.67 1.75 2dfhA1 ARG 177 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 2dfhA1 ARG 177 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2dfhA1 ALA 178 H 0.09 0.65 -0.14 -0.55 8.40 8.45 2dfhA1 ALA 178 HA 0.08 0.01 0.40 -0.75 4.34 4.07 2dfhA1 ALA 178 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 2dfhA1 PHE 179 H 0.25 0.60 -0.14 -0.55 8.34 8.49 2dfhA1 PHE 179 HA 0.10 0.01 0.40 -0.75 4.62 4.38 2dfhA1 PHE 179 HB2 0.06 0.17 0.17 -0.04 3.15 3.52 2dfhA1 PHE 179 HB3 0.04 0.06 0.22 -0.04 3.06 3.34 2dfhA1 PHE 179 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2dfhA1 PHE 179 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.28 2dfhA1 PHE 179 HZ -0.50 -0.02 -0.07 -0.04 7.32 6.68 2dfhA1 LEU 180 H 0.11 0.56 -0.17 -0.55 8.37 8.33 2dfhA1 LEU 180 HA -0.23 0.01 0.43 -0.75 4.35 3.81 2dfhA1 LEU 180 HB2 0.07 0.09 0.13 -0.04 1.64 1.90 2dfhA1 LEU 180 HB3 0.15 -0.07 -0.03 -0.04 1.64 1.65 2dfhA1 LEU 180 HG 0.14 0.19 0.03 -0.04 1.64 1.96 2dfhA1 LEU 180 HD13 -0.11 -0.04 -0.13 -0.04 0.93 0.61 2dfhA1 LEU 180 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2dfhA1 GLU 181 H 0.08 0.66 -0.08 -0.55 8.60 8.71 2dfhA1 GLU 181 HA 0.10 -0.01 0.40 -0.75 4.29 4.03 2dfhA1 GLU 181 HB2 0.06 0.09 0.19 -0.04 2.09 2.40 2dfhA1 GLU 181 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 2dfhA1 GLU 181 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2dfhA1 GLU 181 HG3 0.07 0.10 0.08 -0.04 2.34 2.54 2dfhA1 ASN 182 H 0.05 0.67 -0.06 -0.55 8.53 8.64 2dfhA1 ASN 182 HA 0.02 0.02 0.42 -0.75 4.76 4.47 2dfhA1 ASN 182 HB2 0.07 0.09 0.12 -0.04 2.88 3.12 2dfhA1 ASN 182 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 2dfhA1 ASN 182 HD21 0.08 -0.13 -0.06 -0.04 7.03 6.88 2dfhA1 ASN 182 HD22 0.12 -0.01 -0.13 -0.04 7.74 7.68 2dfhA1 TYR 183 H -0.01 0.60 -0.11 -0.55 8.29 8.22 2dfhA1 TYR 183 HA 0.08 0.02 0.41 -0.75 4.56 4.32 2dfhA1 TYR 183 HB2 -0.57 0.13 0.16 -0.04 3.06 2.74 2dfhA1 TYR 183 HB3 -0.18 0.00 0.16 -0.04 2.98 2.92 2dfhA1 TYR 183 HD2 0.09 0.09 -0.03 -0.04 7.15 7.26 2dfhA1 TYR 183 HE2 0.04 0.03 -0.18 -0.04 6.85 6.69 2dfhA1 TYR 184 H 0.16 0.55 -0.10 -0.55 8.29 8.35 2dfhA1 TYR 184 HA -0.18 0.14 0.37 -0.75 4.56 4.14 2dfhA1 TYR 184 HB2 -0.65 0.00 -0.00 -0.04 3.06 2.37 2dfhA1 TYR 184 HB3 -0.20 0.12 0.04 -0.04 2.98 2.90 2dfhA1 TYR 184 HD2 -0.86 -0.01 -0.33 -0.04 7.15 5.91 2dfhA1 TYR 184 HE2 -0.20 -0.00 -0.07 -0.04 6.85 6.54 2dfhA1 ARG 185 H 0.04 0.46 -0.29 -0.55 8.46 8.11 2dfhA1 ARG 185 HA -0.02 0.00 0.39 -0.75 4.34 3.96 2dfhA1 ARG 185 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 2dfhA1 ARG 185 HB3 -0.03 0.13 0.17 -0.04 1.80 2.03 2dfhA1 ARG 185 HG2 -0.05 0.00 -0.14 -0.04 1.67 1.43 2dfhA1 ARG 185 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.65 2dfhA1 ARG 185 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2dfhA1 ARG 185 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2dfhA1 GLU 186 H -0.20 0.43 -0.19 -0.55 8.60 8.08 2dfhA1 GLU 186 HA -0.25 0.12 0.76 -0.75 4.29 4.16 2dfhA1 GLU 186 HB2 -0.53 0.07 0.12 -0.04 2.09 1.71 2dfhA1 GLU 186 HB3 -0.49 -0.07 0.09 -0.04 1.99 1.48 2dfhA1 GLU 186 HG2 -0.15 -0.03 -0.05 -0.04 2.34 2.07 2dfhA1 GLU 186 HG3 -0.14 0.15 0.04 -0.04 2.34 2.35 2dfhA1 HIS 187 H -0.31 0.34 -0.05 -0.55 8.41 7.85 2dfhA1 HIS 187 HA -0.21 0.20 1.04 -0.75 4.63 4.90 2dfhA1 HIS 187 HB2 -0.39 0.17 0.07 -0.04 3.26 3.08 2dfhA1 HIS 187 HB3 -0.20 -0.08 0.04 -0.04 3.20 2.91 2dfhA1 HIS 187 HD2 -0.17 -0.02 -0.01 -0.04 6.97 6.74 2dfhA1 HIS 187 HE1 -0.37 -0.03 -0.02 -0.04 7.75 7.29 2dfhA1 GLY 188 H -0.41 0.66 0.11 -0.55 8.43 8.23 2dfhA1 GLY 188 HA2 -0.59 0.04 0.35 -0.51 4.01 3.29 2dfhA1 GLY 188 HA3 -0.28 0.06 0.55 -0.51 4.01 3.83 2dfhA1 GLU 189 H -0.36 0.22 -0.24 -0.55 8.60 7.67 2dfhA1 GLU 189 HA -0.23 0.04 0.48 -0.75 4.29 3.83 2dfhA1 GLU 189 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 2dfhA1 GLU 189 HB3 -0.06 0.12 -0.15 -0.04 1.99 1.85 2dfhA1 GLU 189 HG2 -0.04 0.11 -0.31 -0.04 2.34 2.06 2dfhA1 GLU 189 HG3 0.08 0.04 -0.36 -0.04 2.34 2.06 2dfhA1 PHE 190 H 0.24 0.09 0.10 -0.55 8.34 8.21 2dfhA1 PHE 190 HA 0.24 0.18 0.72 -0.75 4.62 5.00 2dfhA1 PHE 190 HB2 0.05 -0.04 0.05 -0.04 3.15 3.18 2dfhA1 PHE 190 HB3 -0.03 0.05 0.09 -0.04 3.06 3.12 2dfhA1 PHE 190 HD2 0.07 0.03 0.02 -0.04 7.28 7.35 2dfhA1 PHE 190 HE2 -0.08 0.03 -0.11 -0.04 7.38 7.18 2dfhA1 PHE 190 HZ -0.26 0.00 0.00 -0.04 7.32 7.02 2dfhA1 PRO 191 HA -0.06 0.19 0.47 -0.51 4.44 4.54 2dfhA1 PRO 191 HB2 -0.72 0.02 -0.03 -0.04 2.28 1.52 2dfhA1 PRO 191 HB3 -1.31 0.10 0.06 -0.04 2.02 0.83 2dfhA1 PRO 191 HG2 -0.32 -0.12 0.00 -0.04 2.03 1.55 2dfhA1 PRO 191 HG3 -0.62 0.09 0.01 -0.04 2.03 1.47 2dfhA1 PRO 191 HD2 0.05 0.02 0.20 -0.04 3.68 3.91 2dfhA1 PRO 191 HD3 -0.59 0.20 0.14 -0.04 3.65 3.36 2dfhA1 PRO 192 HA -0.02 0.10 0.45 -0.51 4.44 4.46 2dfhA1 PRO 192 HB2 0.02 0.00 0.22 -0.04 2.28 2.48 2dfhA1 PRO 192 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2dfhA1 PRO 192 HG2 0.10 0.03 0.01 -0.04 2.03 2.12 2dfhA1 PRO 192 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 2dfhA1 PRO 192 HD2 0.07 0.10 0.14 -0.04 3.68 3.94 2dfhA1 PRO 192 HD3 0.07 0.18 0.17 -0.04 3.65 4.02 2dfhA1 ILE 193 H -0.15 0.53 -0.36 -0.55 8.25 7.72 2dfhA1 ILE 193 HA -0.11 0.16 0.79 -0.75 4.18 4.27 2dfhA1 ILE 193 HB -0.17 -0.06 0.12 -0.04 1.89 1.73 2dfhA1 ILE 193 HG12 -0.39 -0.03 -0.22 -0.04 1.49 0.80 2dfhA1 ILE 193 HG13 -0.20 0.01 -0.30 -0.04 1.21 0.67 2dfhA1 ILE 193 HG23 -0.18 0.00 -0.29 -0.04 0.93 0.43 2dfhA1 ILE 193 HD13 -0.50 0.01 -0.10 -0.04 0.88 0.25 2dfhA1 VAL 194 H -0.13 0.21 0.16 -0.55 8.24 7.93 2dfhA1 VAL 194 HA -0.25 0.30 1.11 -0.75 4.13 4.54 2dfhA1 VAL 194 HB -0.29 0.01 0.03 -0.04 2.12 1.82 2dfhA1 VAL 194 HG13 -0.19 -0.01 -0.08 -0.04 0.97 0.65 2dfhA1 VAL 194 HG23 -0.14 0.02 -0.11 -0.04 0.95 0.68 2dfhA1 ARG 195 H -0.47 0.65 0.27 -0.55 8.46 8.37 2dfhA1 ARG 195 HA -0.29 0.18 0.57 -0.75 4.34 4.05 2dfhA1 ARG 195 HB2 -1.46 -0.12 0.26 -0.04 1.90 0.53 2dfhA1 ARG 195 HB3 -0.98 0.03 0.04 -0.04 1.80 0.86 2dfhA1 ARG 195 HG2 -0.52 -0.03 0.04 -0.04 1.67 1.12 2dfhA1 ARG 195 HG3 -0.63 0.06 -0.09 -0.04 1.67 0.97 2dfhA1 ARG 195 HD2 -1.74 0.01 0.04 -0.04 3.22 1.50 2dfhA1 ARG 195 HD3 -1.18 -0.09 -0.05 -0.04 3.22 1.86 2dfhA1 LYS 196 H -0.09 0.23 0.15 -0.55 8.42 8.16 2dfhA1 LYS 196 HA 0.01 -0.05 0.34 -0.75 4.32 3.86 2dfhA1 GLY 197 H 0.08 0.09 0.13 -0.55 8.43 8.19 2dfhA1 GLY 197 HA2 0.08 -0.03 0.39 -0.51 4.01 3.94 2dfhA1 GLY 197 HA3 0.14 0.30 0.84 -0.51 4.01 4.78 2dfhA1 TRP 198 H 0.46 0.57 -0.28 -0.55 7.97 8.18 2dfhA1 TRP 198 HA -0.06 0.02 0.43 -0.75 4.62 4.26 2dfhA1 TRP 198 HB2 -0.11 0.40 0.24 -0.04 3.23 3.72 2dfhA1 TRP 198 HB3 -0.10 -0.31 0.04 -0.04 3.23 2.81 2dfhA1 TRP 198 HD1 -0.08 -0.16 0.05 -0.04 7.22 7.00 2dfhA1 TRP 198 HE1 -0.07 0.13 -0.13 -0.04 10.20 10.09 2dfhA1 TRP 198 HE3 -0.08 0.05 -0.08 -0.04 7.59 7.44 2dfhA1 TRP 198 HZ2 -0.05 0.12 -0.00 -0.04 7.44 7.46 2dfhA1 TRP 198 HZ3 -0.11 0.12 -0.11 -0.04 7.13 6.99 2dfhA1 TRP 198 HH2 -0.09 -0.03 -0.03 -0.04 7.19 7.00 2dfhA1 LYS 199 H -0.13 0.17 0.24 -0.55 8.42 8.16 2dfhA1 LYS 199 HA 0.00 0.14 0.45 -0.75 4.32 4.16 2dfhA1 LYS 199 HB2 -0.09 0.08 0.19 -0.04 1.87 2.01 2dfhA1 LYS 199 HB3 -0.07 -0.01 0.09 -0.04 1.79 1.76 2dfhA1 LYS 199 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 2dfhA1 LYS 199 HG3 -0.02 0.03 0.11 -0.04 1.46 1.54 2dfhA1 LYS 199 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2dfhA1 LYS 199 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2dfhA1 LYS 199 HE2 -0.05 0.04 0.05 -0.04 2.99 2.98 2dfhA1 LYS 199 HE3 -0.09 -0.00 0.06 -0.04 2.99 2.91 2dfhA1 THR 200 H 0.10 0.11 -0.23 -0.55 8.28 7.71 2dfhA1 THR 200 HA 0.02 0.08 0.42 -0.75 4.39 4.16 2dfhA1 THR 200 HB 0.11 0.02 0.05 -0.04 4.32 4.46 2dfhA1 THR 200 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2dfhA1 LEU 201 H -0.02 0.28 -0.26 -0.55 8.37 7.83 2dfhA1 LEU 201 HA -0.43 0.07 0.36 -0.75 4.35 3.60 2dfhA1 LEU 201 HB2 -0.07 0.11 0.02 -0.04 1.64 1.66 2dfhA1 LEU 201 HB3 -0.43 0.01 -0.02 -0.04 1.64 1.17 2dfhA1 LEU 201 HG -0.16 -0.07 0.01 -0.04 1.64 1.38 2dfhA1 LEU 201 HD13 -0.17 -0.00 -0.18 -0.04 0.93 0.54 2dfhA1 LEU 201 HD23 -0.94 0.00 -0.07 -0.04 0.89 -0.16 2dfhA1 LYS 202 H 0.01 0.21 -0.25 -0.55 8.42 7.84 2dfhA1 LYS 202 HA 0.05 0.07 0.39 -0.75 4.32 4.08 2dfhA1 LYS 202 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 2dfhA1 LYS 202 HB3 0.01 0.10 0.15 -0.04 1.79 2.01 2dfhA1 LYS 202 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 2dfhA1 LYS 202 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 2dfhA1 LYS 202 HD2 0.04 -0.02 0.04 -0.04 1.69 1.72 2dfhA1 LYS 202 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 2dfhA1 LYS 202 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 2dfhA1 LYS 202 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2dfhA1 LYS 203 H 0.01 0.55 -0.06 -0.55 8.42 8.36 2dfhA1 LYS 203 HA 0.00 0.04 0.41 -0.75 4.32 4.01 2dfhA1 LYS 203 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2dfhA1 LYS 203 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2dfhA1 LYS 203 HG2 -0.00 0.36 0.10 -0.04 1.46 1.88 2dfhA1 LYS 203 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 2dfhA1 LYS 203 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.49 2dfhA1 LYS 203 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 2dfhA1 LYS 203 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2dfhA1 LYS 203 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 2dfhA1 ILE 204 H 0.02 0.54 -0.19 -0.55 8.25 8.07 2dfhA1 ILE 204 HA 0.02 0.02 0.47 -0.75 4.18 3.94 2dfhA1 ILE 204 HB 0.12 0.07 0.13 -0.04 1.89 2.17 2dfhA1 ILE 204 HG12 0.04 -0.04 0.02 -0.04 1.49 1.48 2dfhA1 ILE 204 HG13 0.02 0.08 0.08 -0.04 1.21 1.34 2dfhA1 ILE 204 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 2dfhA1 ILE 204 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 2dfhA1 ALA 205 H 0.03 0.68 -0.11 -0.55 8.40 8.44 2dfhA1 ALA 205 HA -0.85 0.02 0.35 -0.75 4.34 3.10 2dfhA1 ALA 205 HB3 -0.26 0.01 0.09 -0.04 1.41 1.21 2dfhA1 GLU 206 H -0.04 0.52 -0.21 -0.55 8.60 8.31 2dfhA1 GLU 206 HA -0.01 0.04 0.47 -0.75 4.29 4.02 2dfhA1 GLU 206 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2dfhA1 GLU 206 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 2dfhA1 GLU 206 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2dfhA1 GLU 206 HG3 -0.01 0.24 0.09 -0.04 2.34 2.63 2dfhA1 LYS 207 H -0.02 0.49 -0.17 -0.55 8.42 8.17 2dfhA1 LYS 207 HA 0.00 -0.01 0.39 -0.75 4.32 3.96 2dfhA1 LYS 207 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2dfhA1 LYS 207 HB3 0.00 0.12 0.21 -0.04 1.79 2.08 2dfhA1 LYS 207 HG2 0.01 0.03 -0.28 -0.04 1.46 1.18 2dfhA1 LYS 207 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2dfhA1 LYS 207 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2dfhA1 LYS 207 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2dfhA1 LYS 207 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2dfhA1 LYS 207 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2dfhA1 VAL 208 H -0.04 0.56 -0.12 -0.55 8.24 8.10 2dfhA1 VAL 208 HA 0.03 0.03 0.49 -0.75 4.13 3.92 2dfhA1 VAL 208 HB 0.03 0.06 0.08 -0.04 2.12 2.25 2dfhA1 VAL 208 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 2dfhA1 VAL 208 HG23 0.05 0.03 0.05 -0.04 0.95 1.03 2dfhA1 GLU 209 H 0.02 0.50 -0.15 -0.55 8.60 8.42 2dfhA1 GLU 209 HA 0.06 0.03 0.44 -0.75 4.29 4.06 2dfhA1 GLU 209 HB2 0.02 0.09 0.20 -0.04 2.09 2.35 2dfhA1 GLU 209 HB3 0.04 -0.06 0.05 -0.04 1.99 1.97 2dfhA1 GLU 209 HG2 0.13 0.21 0.12 -0.04 2.34 2.75 2dfhA1 GLU 209 HG3 0.08 -0.09 0.02 -0.04 2.34 2.30 2dfhA1 SER 210 H 0.01 0.43 -0.34 -0.55 8.46 8.02 2dfhA1 SER 210 HA 0.01 0.03 0.39 -0.75 4.49 4.16 2dfhA1 SER 210 HB2 0.01 0.15 0.06 -0.04 3.95 4.13 2dfhA1 SER 210 HB3 0.01 -0.11 0.06 -0.04 3.93 3.84 2dfhA1 GLU 211 H 0.02 0.40 -0.57 -0.55 8.60 7.90 2dfhA1 GLU 211 HA 0.01 -0.03 0.42 -0.75 4.29 3.93 2dfhA1 GLU 211 HB2 0.01 0.37 0.17 -0.04 2.09 2.60 2dfhA1 GLU 211 HB3 0.01 -0.11 0.06 -0.04 1.99 1.91 2dfhA1 GLU 211 HG2 0.01 -0.10 0.05 -0.04 2.34 2.26 2dfhA1 GLU 211 HG3 0.01 0.15 0.10 -0.04 2.34 2.56 2dfhA1 LYS 212 H 0.01 0.46 -0.37 -0.55 8.42 7.96 2dfhA1 LYS 212 HA 0.00 0.11 0.97 -0.75 4.32 4.65 2dfhA1 LYS 212 HB2 -0.00 -0.01 -0.04 -0.04 1.87 1.78 2dfhA1 LYS 212 HB3 0.00 0.07 0.14 -0.04 1.79 1.97 2dfhA1 LYS 212 HG2 -0.00 -0.05 -0.31 -0.04 1.46 1.05 2dfhA1 LYS 212 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2dfhA1 LYS 212 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.54 2dfhA1 LYS 212 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 2dfhA1 LYS 212 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2dfhA1 LYS 212 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 2dfhA1 THR 213 H 0.00 0.21 0.12 -0.55 8.28 8.06 2dfhA1 THR 213 HA 0.00 0.19 1.04 -0.75 4.39 4.87 2dfhA1 THR 213 HB 0.00 0.12 -0.06 -0.04 4.32 4.34 2dfhA1 THR 213 HG23 0.00 0.01 0.05 -0.04 1.22 1.23 2dfhA1 GLN 214 H 0.00 0.19 0.15 -0.55 8.47 8.26 2dfhA1 GLN 214 HA -0.00 0.20 0.86 -0.75 4.36 4.66 2dfhA1 GLN 214 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 2dfhA1 GLN 214 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 2dfhA1 GLN 214 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.32 2dfhA1 GLN 214 HG3 -0.00 -0.02 -0.39 -0.04 2.39 1.94 2dfhA1 GLN 214 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2dfhA1 GLN 214 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2dfhA1 ASP 215 H 0.00 0.14 0.01 -0.55 8.40 8.01 2dfhA1 ASP 215 HA 0.00 0.06 0.51 -0.75 4.63 4.44 2dfhA1 ASP 215 HB2 0.00 0.15 -0.17 -0.04 2.71 2.64 2dfhA1 ASP 215 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 2dfhA1 MET 216 H 0.00 0.16 0.07 -0.55 8.47 8.15 2dfhA1 MET 216 HA 0.00 0.07 0.56 -0.75 4.52 4.40 2dfhA1 MET 216 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2dfhA1 MET 216 HB3 0.00 -0.03 -0.14 -0.04 2.03 1.82 2dfhA1 MET 216 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.54 2dfhA1 MET 216 HG3 0.00 0.04 -0.03 -0.04 2.56 2.53 2dfhA1 MET 216 HE3 0.00 -0.00 -0.16 -0.04 2.10 1.89 2dfhA1 ILE 217 H 0.00 0.14 0.19 -0.55 8.25 8.03 2dfhA1 ILE 217 HA 0.00 0.17 0.56 -0.75 4.18 4.15 2dfhA1 ILE 217 HB 0.00 0.01 0.06 -0.04 1.89 1.93 2dfhA1 ILE 217 HG12 0.00 -0.02 0.15 -0.04 1.49 1.58 2dfhA1 ILE 217 HG13 0.00 0.01 -0.04 -0.04 1.21 1.15 2dfhA1 ILE 217 HG23 0.00 0.03 0.05 -0.04 0.93 0.97 2dfhA1 ILE 217 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 2dfhA1 ASN 218 H 0.00 0.05 -0.06 -0.55 8.53 7.97 2dfhA1 ASN 218 HA 0.00 0.32 0.85 -0.75 4.76 5.18 2dfhA1 LYS 219 H 0.00 0.38 -0.10 -0.55 8.42 8.15 2dfhA1 LYS 219 HA 0.00 0.13 0.69 -0.75 4.32 4.39 2dfhA1 LYS 219 HB2 0.00 0.06 -0.01 -0.04 1.87 1.88 2dfhA1 LYS 219 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2dfhA1 LYS 219 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 2dfhA1 LYS 219 HG3 0.00 0.15 -0.17 -0.04 1.46 1.40 2dfhA1 LYS 219 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2dfhA1 LYS 219 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2dfhA1 LYS 219 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 2dfhA1 LYS 219 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2dfhA1 SER 220 H 0.00 0.22 0.12 -0.55 8.46 8.25 2dfhA1 SER 220 HA 0.00 0.07 0.46 -0.75 4.49 4.27 2dfhA1 SER 220 HB2 0.00 -0.00 -0.00 -0.04 3.95 3.91 2dfhA1 SER 220 HB3 0.00 0.03 0.05 -0.04 3.93 3.96 2dfhA1 THR 221 H 0.00 0.20 0.01 -0.55 8.28 7.94 2dfhA1 THR 221 HA 0.00 0.29 0.71 -0.75 4.39 4.65 2dfhA1 THR 221 HB 0.00 0.00 -0.22 -0.04 4.32 4.06 2dfhA1 THR 221 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17