============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -11.313 8.691 -9.029 -99.200 -91.000 PHE 19 1.000 -18.322 -0.047 -2.823 -99.200 -91.000 TYR 24 0.840 -21.564 -0.544 4.056 -99.200 -91.000 HIS 27 0.900 -18.898 6.404 4.770 -99.200 -91.000 HIS 28 0.900 -15.054 3.807 -2.661 -99.200 -91.000 TYR 31 0.840 -15.933 9.404 5.461 -99.200 -91.000 HIS 33 0.900 -12.402 7.158 -5.447 -99.200 -91.000 HIS 35 0.900 -12.865 18.846 -3.719 -99.200 -91.000 PHE 39 1.000 -4.983 11.261 -0.871 -99.200 -91.000 PHE 50 1.000 3.010 7.891 1.290 -99.200 -91.000 PHE 52 1.000 0.109 18.039 1.185 -99.200 -91.000 HIS 55 0.900 6.194 11.728 -0.062 -99.200 -91.000 HIS 59 0.900 5.114 4.358 -1.195 -99.200 -91.000 HIS 63 0.900 4.629 -0.352 -2.810 -99.200 -91.000 TYR 69 0.840 0.844 -13.756 -3.950 -99.200 -91.000 PHE 73 1.000 2.599 -9.605 -21.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA18 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.65 2dlkA18 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.58 2dlkA18 SER 2 H 0.00 0.11 0.06 -0.55 8.46 8.08 2dlkA18 SER 2 HA -0.00 0.13 0.73 -0.75 4.49 4.59 2dlkA18 SER 2 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2dlkA18 SER 2 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 2dlkA18 SER 3 H -0.00 0.10 0.15 -0.55 8.46 8.16 2dlkA18 SER 3 HA -0.00 0.11 0.66 -0.75 4.49 4.50 2dlkA18 SER 3 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2dlkA18 SER 3 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.01 2dlkA18 GLY 4 H 0.00 0.07 0.15 -0.55 8.43 8.10 2dlkA18 GLY 4 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 2dlkA18 GLY 4 HA3 0.00 0.22 0.95 -0.51 4.01 4.68 2dlkA18 SER 5 H 0.00 0.13 0.21 -0.55 8.46 8.26 2dlkA18 SER 5 HA 0.01 0.18 0.80 -0.75 4.49 4.74 2dlkA18 SER 5 HB2 0.01 0.09 -0.21 -0.04 3.95 3.80 2dlkA18 SER 5 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 2dlkA18 SER 6 H 0.02 0.20 0.12 -0.55 8.46 8.25 2dlkA18 SER 6 HA 0.02 0.12 0.96 -0.75 4.49 4.83 2dlkA18 SER 6 HB2 0.02 -0.03 0.01 -0.04 3.95 3.90 2dlkA18 SER 6 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 2dlkA18 GLY 7 H 0.02 0.11 0.10 -0.55 8.43 8.11 2dlkA18 GLY 7 HA2 0.05 0.12 0.33 -0.51 4.01 4.00 2dlkA18 GLY 7 HA3 0.03 -0.04 0.17 -0.51 4.01 3.66 2dlkA18 MET 8 H 0.11 0.32 0.01 -0.55 8.47 8.36 2dlkA18 MET 8 HA 0.07 0.24 0.94 -0.75 4.52 5.01 2dlkA18 MET 8 HB2 0.10 0.07 0.14 -0.04 2.15 2.42 2dlkA18 MET 8 HB3 0.08 0.00 0.02 -0.04 2.03 2.09 2dlkA18 MET 8 HG2 0.05 0.08 -0.03 -0.04 2.63 2.69 2dlkA18 MET 8 HG3 0.05 0.06 -0.13 -0.04 2.56 2.50 2dlkA18 MET 8 HE3 0.05 -0.01 0.02 -0.04 2.10 2.12 2dlkA18 PRO 9 HA 0.13 0.08 0.55 -0.51 4.44 4.69 2dlkA18 PRO 9 HB2 0.07 0.18 -0.04 -0.04 2.28 2.45 2dlkA18 PRO 9 HB3 0.05 -0.05 0.01 -0.04 2.02 2.00 2dlkA18 PRO 9 HG2 0.05 0.06 0.04 -0.04 2.03 2.14 2dlkA18 PRO 9 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 2dlkA18 PRO 9 HD2 0.05 0.10 0.21 -0.04 3.68 4.01 2dlkA18 PRO 9 HD3 0.05 0.13 -0.05 -0.04 3.65 3.75 2dlkA18 CYS 10 H 0.20 0.55 0.32 -0.55 8.50 9.03 2dlkA18 CYS 10 HA 0.18 0.04 0.41 -0.75 4.58 4.46 2dlkA18 CYS 10 HB2 0.37 0.07 0.14 -0.04 2.97 3.51 2dlkA18 CYS 10 HB3 0.25 -0.05 0.04 -0.04 2.97 3.18 2dlkA18 ASP 11 H 0.09 0.06 0.16 -0.55 8.40 8.16 2dlkA18 ASP 11 HA -0.01 0.15 0.47 -0.75 4.63 4.48 2dlkA18 ASP 11 HB2 -0.08 -0.05 0.19 -0.04 2.71 2.73 2dlkA18 ASP 11 HB3 -0.19 0.00 -0.02 -0.04 2.70 2.44 2dlkA18 PHE 12 H -0.00 -0.00 0.01 -0.55 8.34 7.80 2dlkA18 PHE 12 HA -0.08 0.11 0.37 -0.75 4.62 4.27 2dlkA18 PHE 12 HB2 -0.31 -0.01 0.09 -0.04 3.15 2.88 2dlkA18 PHE 12 HB3 -0.03 -0.21 -0.05 -0.04 3.06 2.73 2dlkA18 PHE 12 HD2 -0.79 -0.04 0.05 -0.04 7.28 6.47 2dlkA18 PHE 12 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.34 2dlkA18 PHE 12 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 2dlkA18 PRO 13 HA 0.06 0.19 0.43 -0.51 4.44 4.61 2dlkA18 PRO 13 HB2 0.05 0.05 -0.01 -0.04 2.28 2.34 2dlkA18 PRO 13 HB3 0.03 0.08 0.11 -0.04 2.02 2.21 2dlkA18 PRO 13 HG2 0.12 -0.11 0.16 -0.04 2.03 2.16 2dlkA18 PRO 13 HG3 0.05 0.09 0.10 -0.04 2.03 2.22 2dlkA18 PRO 13 HD2 0.28 0.02 0.23 -0.04 3.68 4.17 2dlkA18 PRO 13 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 2dlkA18 GLY 14 H 0.15 0.11 0.00 -0.55 8.43 8.15 2dlkA18 GLY 14 HA2 0.06 0.12 0.35 -0.51 4.01 4.03 2dlkA18 GLY 14 HA3 0.08 0.01 0.24 -0.51 4.01 3.83 2dlkA18 CYS 15 H 0.17 -0.05 -0.43 -0.55 8.50 7.64 2dlkA18 CYS 15 HA 0.13 0.04 0.22 -0.75 4.58 4.23 2dlkA18 CYS 15 HB2 0.30 -0.05 -0.00 -0.04 2.97 3.17 2dlkA18 CYS 15 HB3 0.26 0.14 -0.08 -0.04 2.97 3.26 2dlkA18 GLY 16 H 0.12 0.24 -0.49 -0.55 8.43 7.75 2dlkA18 GLY 16 HA2 0.06 0.02 0.24 -0.51 4.01 3.82 2dlkA18 GLY 16 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 2dlkA18 ARG 17 H 0.13 0.07 -0.14 -0.55 8.46 7.97 2dlkA18 ARG 17 HA -0.11 0.22 0.95 -0.75 4.34 4.64 2dlkA18 ARG 17 HB2 0.21 -0.11 -0.03 -0.04 1.90 1.93 2dlkA18 ARG 17 HB3 -0.05 -0.00 -0.10 -0.04 1.80 1.61 2dlkA18 ARG 17 HG2 -0.06 0.12 -0.06 -0.04 1.67 1.63 2dlkA18 ARG 17 HG3 0.09 0.09 -0.23 -0.04 1.67 1.58 2dlkA18 ARG 17 HD2 -0.08 -0.07 -0.06 -0.04 3.22 2.98 2dlkA18 ARG 17 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.03 2dlkA18 ILE 18 H -0.34 0.26 0.13 -0.55 8.25 7.75 2dlkA18 ILE 18 HA 0.12 0.23 0.85 -0.75 4.18 4.63 2dlkA18 ILE 18 HB -0.11 0.01 -0.01 -0.04 1.89 1.74 2dlkA18 ILE 18 HG12 0.03 0.03 -0.20 -0.04 1.49 1.31 2dlkA18 ILE 18 HG13 -0.02 -0.05 -0.50 -0.04 1.21 0.60 2dlkA18 ILE 18 HG23 0.01 -0.00 -0.32 -0.04 0.93 0.57 2dlkA18 ILE 18 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2dlkA18 PHE 19 H 0.33 0.44 0.03 -0.55 8.34 8.59 2dlkA18 PHE 19 HA -0.03 0.13 0.89 -0.75 4.62 4.85 2dlkA18 PHE 19 HB2 0.06 0.11 0.12 -0.04 3.15 3.39 2dlkA18 PHE 19 HB3 0.02 -0.10 -0.00 -0.04 3.06 2.93 2dlkA18 PHE 19 HD2 0.01 0.04 -0.15 -0.04 7.28 7.14 2dlkA18 PHE 19 HE2 -0.10 0.03 -0.21 -0.04 7.38 7.06 2dlkA18 PHE 19 HZ -0.64 0.01 -0.11 -0.04 7.32 6.55 2dlkA18 SER 20 H 0.02 0.20 0.08 -0.55 8.46 8.22 2dlkA18 SER 20 HA 0.05 0.01 0.27 -0.75 4.49 4.06 2dlkA18 SER 20 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2dlkA18 SER 20 HB3 0.02 0.05 -0.10 -0.04 3.93 3.86 2dlkA18 ASN 21 H 0.10 -0.01 -0.22 -0.55 8.53 7.85 2dlkA18 ASN 21 HA 0.09 0.16 0.55 -0.75 4.76 4.80 2dlkA18 ASN 21 HB2 0.12 0.10 0.06 -0.04 2.88 3.11 2dlkA18 ASN 21 HB3 0.28 -0.09 -0.02 -0.04 2.79 2.92 2dlkA18 ASN 21 HD21 0.09 0.10 0.04 -0.04 7.03 7.21 2dlkA18 ASN 21 HD22 0.08 0.04 0.06 -0.04 7.74 7.88 2dlkA18 ARG 22 H 0.08 0.13 0.19 -0.55 8.46 8.30 2dlkA18 ARG 22 HA 0.06 0.25 0.64 -0.75 4.34 4.54 2dlkA18 ARG 22 HB2 0.04 0.12 0.12 -0.04 1.90 2.15 2dlkA18 ARG 22 HB3 0.04 -0.07 0.17 -0.04 1.80 1.90 2dlkA18 ARG 22 HG2 0.03 -0.00 0.04 -0.04 1.67 1.70 2dlkA18 ARG 22 HG3 0.03 0.06 0.02 -0.04 1.67 1.73 2dlkA18 ARG 22 HD2 0.02 0.01 -0.07 -0.04 3.22 3.13 2dlkA18 ARG 22 HD3 0.02 -0.05 -0.60 -0.04 3.22 2.54 2dlkA18 GLN 23 H 0.04 0.10 0.09 -0.55 8.47 8.15 2dlkA18 GLN 23 HA -0.02 0.10 0.35 -0.75 4.36 4.03 2dlkA18 GLN 23 HB2 -0.06 -0.07 0.10 -0.04 2.15 2.08 2dlkA18 GLN 23 HB3 -0.18 0.09 -0.01 -0.04 2.02 1.88 2dlkA18 GLN 23 HG2 -0.01 -0.07 0.12 -0.04 2.40 2.40 2dlkA18 GLN 23 HG3 -0.05 0.06 0.05 -0.04 2.39 2.42 2dlkA18 GLN 23 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.85 2dlkA18 GLN 23 HE22 -0.02 0.05 0.00 -0.04 7.69 7.69 2dlkA18 TYR 24 H 0.16 0.03 -0.30 -0.55 8.29 7.63 2dlkA18 TYR 24 HA -0.01 0.08 0.30 -0.75 4.56 4.17 2dlkA18 TYR 24 HB2 0.07 -0.07 -0.04 -0.04 3.06 2.98 2dlkA18 TYR 24 HB3 0.11 0.08 -0.11 -0.04 2.98 3.02 2dlkA18 TYR 24 HD2 0.05 -0.03 -0.01 -0.04 7.15 7.11 2dlkA18 TYR 24 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2dlkA18 LEU 25 H 0.06 0.17 -0.44 -0.55 8.37 7.60 2dlkA18 LEU 25 HA -0.87 0.01 0.34 -0.75 4.35 3.07 2dlkA18 LEU 25 HB2 0.07 0.14 0.22 -0.04 1.64 2.03 2dlkA18 LEU 25 HB3 0.02 0.03 0.28 -0.04 1.64 1.93 2dlkA18 LEU 25 HG 0.09 0.08 -0.00 -0.04 1.64 1.76 2dlkA18 LEU 25 HD13 0.03 -0.03 -0.31 -0.04 0.93 0.57 2dlkA18 LEU 25 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.75 2dlkA18 ASN 26 H -0.00 0.61 0.05 -0.55 8.53 8.64 2dlkA18 ASN 26 HA 0.03 0.02 0.36 -0.75 4.76 4.41 2dlkA18 ASN 26 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2dlkA18 ASN 26 HB3 0.04 -0.00 0.06 -0.04 2.79 2.84 2dlkA18 ASN 26 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 2dlkA18 ASN 26 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 2dlkA18 HIS 27 H 0.06 0.64 -0.08 -0.55 8.41 8.49 2dlkA18 HIS 27 HA -0.01 -0.02 0.33 -0.75 4.63 4.17 2dlkA18 HIS 27 HB2 -0.15 0.06 0.10 -0.04 3.26 3.22 2dlkA18 HIS 27 HB3 -0.16 0.07 0.07 -0.04 3.20 3.13 2dlkA18 HIS 27 HD2 -0.12 -0.01 0.02 -0.04 6.97 6.82 2dlkA18 HIS 27 HE1 -0.61 0.01 -0.03 -0.04 7.75 7.07 2dlkA18 HIS 28 H 0.01 0.54 -0.47 -0.55 8.41 7.94 2dlkA18 HIS 28 HA -0.11 -0.05 0.53 -0.75 4.63 4.25 2dlkA18 HIS 28 HB2 -0.21 -0.04 0.11 -0.04 3.26 3.09 2dlkA18 HIS 28 HB3 -0.42 0.32 0.27 -0.04 3.20 3.33 2dlkA18 HIS 28 HD2 0.05 -0.00 0.03 -0.04 6.97 7.00 2dlkA18 HIS 28 HE1 0.45 -0.06 -0.06 -0.04 7.75 8.03 2dlkA18 LYS 29 H 0.05 0.56 0.11 -0.55 8.42 8.60 2dlkA18 LYS 29 HA 0.12 -0.09 0.47 -0.75 4.32 4.06 2dlkA18 LYS 29 HB2 0.07 0.09 0.11 -0.04 1.87 2.10 2dlkA18 LYS 29 HB3 0.11 -0.06 0.18 -0.04 1.79 1.98 2dlkA18 LYS 29 HG2 0.22 -0.25 0.13 -0.04 1.46 1.52 2dlkA18 LYS 29 HG3 0.29 0.06 0.10 -0.04 1.46 1.87 2dlkA18 LYS 29 HD2 0.09 0.04 -0.14 -0.04 1.69 1.63 2dlkA18 LYS 29 HD3 0.06 0.01 -0.09 -0.04 1.68 1.62 2dlkA18 LYS 29 HE2 0.09 -0.23 0.09 -0.04 2.99 2.90 2dlkA18 LYS 29 HE3 0.06 0.08 -0.04 -0.04 2.99 3.04 2dlkA18 LYS 30 H -0.02 0.13 -0.96 -0.55 8.42 7.01 2dlkA18 LYS 30 HA 0.04 0.15 0.77 -0.75 4.32 4.52 2dlkA18 LYS 30 HB2 0.06 0.03 -0.09 -0.04 1.87 1.83 2dlkA18 LYS 30 HB3 0.12 0.03 0.06 -0.04 1.79 1.96 2dlkA18 LYS 30 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 2dlkA18 LYS 30 HG3 0.08 -0.08 -0.05 -0.04 1.46 1.36 2dlkA18 LYS 30 HD2 -0.04 0.11 -0.40 -0.04 1.69 1.32 2dlkA18 LYS 30 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.53 2dlkA18 LYS 30 HE2 0.32 0.01 -0.06 -0.04 2.99 3.21 2dlkA18 LYS 30 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2dlkA18 TYR 31 H 0.02 0.53 0.13 -0.55 8.29 8.42 2dlkA18 TYR 31 HA -0.16 0.06 0.51 -0.75 4.56 4.21 2dlkA18 TYR 31 HB2 -0.36 0.08 0.25 -0.04 3.06 2.99 2dlkA18 TYR 31 HB3 -0.20 -0.02 -0.00 -0.04 2.98 2.71 2dlkA18 TYR 31 HD2 -0.24 0.00 -0.02 -0.04 7.15 6.86 2dlkA18 TYR 31 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 2dlkA18 GLN 32 H -0.15 0.19 0.16 -0.55 8.47 8.12 2dlkA18 GLN 32 HA -0.20 0.01 0.33 -0.75 4.36 3.76 2dlkA18 GLN 32 HB2 -0.77 0.22 0.21 -0.04 2.15 1.78 2dlkA18 GLN 32 HB3 -0.69 -0.05 -0.03 -0.04 2.02 1.21 2dlkA18 GLN 32 HG2 -0.09 0.01 0.04 -0.04 2.40 2.32 2dlkA18 GLN 32 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 2dlkA18 GLN 32 HE21 0.21 -0.01 0.00 -0.04 6.97 7.13 2dlkA18 GLN 32 HE22 0.22 0.00 -0.02 -0.04 7.69 7.85 2dlkA18 HIS 33 H -0.31 0.25 -0.14 -0.55 8.41 7.66 2dlkA18 HIS 33 HA 0.04 0.04 0.60 -0.75 4.63 4.56 2dlkA18 HIS 33 HB2 0.07 0.11 0.21 -0.04 3.26 3.60 2dlkA18 HIS 33 HB3 0.36 -0.04 0.02 -0.04 3.20 3.50 2dlkA18 HIS 33 HD2 -0.04 -0.01 -0.03 -0.04 6.97 6.84 2dlkA18 HIS 33 HE1 -0.44 -0.02 -0.04 -0.04 7.75 7.21 2dlkA18 ILE 34 H 0.11 0.28 0.11 -0.55 8.25 8.20 2dlkA18 ILE 34 HA 0.10 0.03 0.49 -0.75 4.18 4.05 2dlkA18 ILE 34 HB -0.00 0.51 -0.27 -0.04 1.89 2.09 2dlkA18 ILE 34 HG12 0.08 -0.16 0.01 -0.04 1.49 1.38 2dlkA18 ILE 34 HG13 0.18 -0.17 0.20 -0.04 1.21 1.37 2dlkA18 ILE 34 HG23 -0.08 0.10 -0.27 -0.04 0.93 0.64 2dlkA18 ILE 34 HD13 -0.04 0.03 0.07 -0.04 0.88 0.90 2dlkA18 HIS 35 H 0.31 0.15 0.12 -0.55 8.41 8.44 2dlkA18 HIS 35 HA 0.09 0.00 0.38 -0.75 4.63 4.35 2dlkA18 HIS 35 HB2 0.03 -0.03 0.20 -0.04 3.26 3.43 2dlkA18 HIS 35 HB3 0.05 -0.00 0.06 -0.04 3.20 3.27 2dlkA18 HIS 35 HD2 0.03 -0.01 0.04 -0.04 6.97 6.99 2dlkA18 HIS 35 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2dlkA18 GLN 36 H 0.14 0.14 -0.04 -0.55 8.47 8.17 2dlkA18 GLN 36 HA 0.23 0.17 0.94 -0.75 4.36 4.95 2dlkA18 GLN 36 HB2 0.16 0.02 0.04 -0.04 2.15 2.33 2dlkA18 GLN 36 HB3 0.19 -0.01 -0.05 -0.04 2.02 2.11 2dlkA18 GLN 36 HG2 0.04 0.04 0.08 -0.04 2.40 2.52 2dlkA18 GLN 36 HG3 0.08 -0.01 -0.01 -0.04 2.39 2.40 2dlkA18 GLN 36 HE21 -0.01 0.04 0.06 -0.04 6.97 7.02 2dlkA18 GLN 36 HE22 -0.05 -0.00 0.04 -0.04 7.69 7.64 2dlkA18 LYS 37 H -0.16 0.27 0.22 -0.55 8.42 8.19 2dlkA18 LYS 37 HA -0.18 0.01 0.50 -0.75 4.32 3.90 2dlkA18 LYS 37 HB2 -0.23 0.12 -0.33 -0.04 1.87 1.39 2dlkA18 LYS 37 HB3 -0.51 0.07 -0.14 -0.04 1.79 1.17 2dlkA18 LYS 37 HG2 -0.22 0.18 -0.04 -0.04 1.46 1.33 2dlkA18 LYS 37 HG3 -0.23 -0.15 0.07 -0.04 1.46 1.11 2dlkA18 LYS 37 HD2 -0.21 -0.09 0.07 -0.04 1.69 1.42 2dlkA18 LYS 37 HD3 -0.18 0.00 0.21 -0.04 1.68 1.67 2dlkA18 LYS 37 HE2 -0.27 -0.07 0.07 -0.04 2.99 2.67 2dlkA18 LYS 37 HE3 -0.24 0.21 0.05 -0.04 2.99 2.97 2dlkA18 SER 38 H -0.19 0.11 0.12 -0.55 8.46 7.96 2dlkA18 SER 38 HA -0.07 0.05 0.50 -0.75 4.49 4.21 2dlkA18 SER 38 HB2 -0.09 -0.04 0.16 -0.04 3.95 3.94 2dlkA18 SER 38 HB3 -0.08 0.01 0.14 -0.04 3.93 3.97 2dlkA18 PHE 39 H 0.18 0.35 0.45 -0.55 8.34 8.76 2dlkA18 PHE 39 HA 0.04 0.10 0.62 -0.75 4.62 4.62 2dlkA18 PHE 39 HB2 0.14 -0.05 0.01 -0.04 3.15 3.22 2dlkA18 PHE 39 HB3 0.10 -0.02 -0.02 -0.04 3.06 3.08 2dlkA18 PHE 39 HD2 0.04 0.04 -0.01 -0.04 7.28 7.31 2dlkA18 PHE 39 HE2 0.05 -0.02 0.16 -0.04 7.38 7.53 2dlkA18 PHE 39 HZ 0.06 0.13 0.14 -0.04 7.32 7.61 2dlkA18 SER 40 H 0.17 0.21 0.20 -0.55 8.46 8.49 2dlkA18 SER 40 HA 0.14 0.21 1.01 -0.75 4.49 5.09 2dlkA18 SER 40 HB2 0.05 0.08 0.00 -0.04 3.95 4.04 2dlkA18 SER 40 HB3 0.04 -0.01 -0.18 -0.04 3.93 3.75 2dlkA18 CYS 41 H 0.15 0.75 0.24 -0.55 8.50 9.09 2dlkA18 CYS 41 HA 0.19 0.12 0.62 -0.75 4.58 4.76 2dlkA18 CYS 41 HB2 0.35 0.08 0.11 -0.04 2.97 3.47 2dlkA18 CYS 41 HB3 0.18 -0.11 0.14 -0.04 2.97 3.15 2dlkA18 PRO 42 HA 0.04 0.12 0.37 -0.51 4.44 4.46 2dlkA18 PRO 42 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2dlkA18 PRO 42 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 2dlkA18 PRO 42 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2dlkA18 PRO 42 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 2dlkA18 PRO 42 HD2 0.08 0.03 0.25 -0.04 3.68 3.99 2dlkA18 PRO 42 HD3 0.09 0.25 0.26 -0.04 3.65 4.20 2dlkA18 GLU 43 H -0.01 0.03 -0.23 -0.55 8.60 7.83 2dlkA18 GLU 43 HA -0.03 0.14 0.48 -0.75 4.29 4.13 2dlkA18 GLU 43 HB2 -0.09 -0.07 0.09 -0.04 2.09 1.98 2dlkA18 GLU 43 HB3 -0.07 -0.09 0.03 -0.04 1.99 1.81 2dlkA18 GLU 43 HG2 -0.23 -0.02 0.03 -0.04 2.34 2.08 2dlkA18 GLU 43 HG3 -0.77 0.05 0.03 -0.04 2.34 1.61 2dlkA18 PRO 44 HA 0.02 0.17 0.40 -0.51 4.44 4.53 2dlkA18 PRO 44 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2dlkA18 PRO 44 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2dlkA18 PRO 44 HG2 0.03 -0.09 0.16 -0.04 2.03 2.09 2dlkA18 PRO 44 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 2dlkA18 PRO 44 HD2 0.00 0.02 0.26 -0.04 3.68 3.93 2dlkA18 PRO 44 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 2dlkA18 ALA 45 H 0.03 0.09 0.00 -0.55 8.40 7.98 2dlkA18 ALA 45 HA 0.04 0.10 0.35 -0.75 4.34 4.07 2dlkA18 ALA 45 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2dlkA18 CYS 46 H 0.06 -0.08 -0.34 -0.55 8.50 7.59 2dlkA18 CYS 46 HA 0.12 0.12 0.43 -0.75 4.58 4.50 2dlkA18 CYS 46 HB2 0.34 0.03 0.02 -0.04 2.97 3.32 2dlkA18 CYS 46 HB3 0.14 -0.11 0.06 -0.04 2.97 3.02 2dlkA18 GLY 47 H 0.08 0.28 -0.13 -0.55 8.43 8.11 2dlkA18 GLY 47 HA2 0.06 0.15 0.34 -0.51 4.01 4.05 2dlkA18 GLY 47 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 2dlkA18 LYS 48 H 0.14 -0.06 -0.12 -0.55 8.42 7.83 2dlkA18 LYS 48 HA -0.12 0.23 0.77 -0.75 4.32 4.44 2dlkA18 LYS 48 HB2 0.16 -0.09 -0.01 -0.04 1.87 1.89 2dlkA18 LYS 48 HB3 -0.48 0.04 -0.03 -0.04 1.79 1.28 2dlkA18 LYS 48 HG2 -0.11 0.04 0.02 -0.04 1.46 1.37 2dlkA18 LYS 48 HG3 0.06 0.05 -0.13 -0.04 1.46 1.40 2dlkA18 LYS 48 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 2dlkA18 LYS 48 HD3 -0.17 -0.00 -0.01 -0.04 1.68 1.46 2dlkA18 LYS 48 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 2dlkA18 LYS 48 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2dlkA18 SER 49 H -0.50 0.18 0.20 -0.55 8.46 7.79 2dlkA18 SER 49 HA -0.10 0.27 1.05 -0.75 4.49 4.96 2dlkA18 SER 49 HB2 -0.11 0.05 -0.08 -0.04 3.95 3.77 2dlkA18 SER 49 HB3 -0.22 -0.05 0.04 -0.04 3.93 3.66 2dlkA18 PHE 50 H 0.09 0.81 0.28 -0.55 8.34 8.97 2dlkA18 PHE 50 HA -0.07 0.07 0.63 -0.75 4.62 4.49 2dlkA18 PHE 50 HB2 0.08 0.00 -0.21 -0.04 3.15 2.99 2dlkA18 PHE 50 HB3 0.02 -0.11 -0.04 -0.04 3.06 2.89 2dlkA18 PHE 50 HD2 0.03 -0.04 -0.26 -0.04 7.28 6.97 2dlkA18 PHE 50 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.15 2dlkA18 PHE 50 HZ -0.95 0.01 -0.10 -0.04 7.32 6.24 2dlkA18 ASN 51 H -0.04 0.11 0.14 -0.55 8.53 8.20 2dlkA18 ASN 51 HA -0.03 0.16 0.67 -0.75 4.76 4.80 2dlkA18 ASN 51 HB2 -0.32 0.02 0.12 -0.04 2.88 2.66 2dlkA18 ASN 51 HB3 -1.04 -0.04 0.10 -0.04 2.79 1.77 2dlkA18 ASN 51 HD21 -0.18 0.00 -0.01 -0.04 7.03 6.81 2dlkA18 ASN 51 HD22 -0.14 0.02 -0.01 -0.04 7.74 7.57 2dlkA18 PHE 52 H -0.13 0.05 0.11 -0.55 8.34 7.82 2dlkA18 PHE 52 HA 0.11 0.27 0.96 -0.75 4.62 5.20 2dlkA18 PHE 52 HB2 0.05 -0.09 0.17 -0.04 3.15 3.25 2dlkA18 PHE 52 HB3 0.02 0.02 0.11 -0.04 3.06 3.16 2dlkA18 PHE 52 HD2 0.07 0.04 0.01 -0.04 7.28 7.36 2dlkA18 PHE 52 HE2 0.04 0.05 -0.01 -0.04 7.38 7.41 2dlkA18 PHE 52 HZ 0.03 0.04 -0.01 -0.04 7.32 7.34 2dlkA18 LYS 53 H -0.25 0.33 0.19 -0.55 8.42 8.13 2dlkA18 LYS 53 HA -0.70 0.10 0.30 -0.75 4.32 3.27 2dlkA18 LYS 53 HB2 -0.97 0.14 0.19 -0.04 1.87 1.19 2dlkA18 LYS 53 HB3 -0.27 -0.01 0.06 -0.04 1.79 1.53 2dlkA18 LYS 53 HG2 -0.56 0.00 0.06 -0.04 1.46 0.92 2dlkA18 LYS 53 HG3 -0.32 0.10 0.03 -0.04 1.46 1.23 2dlkA18 LYS 53 HD2 -0.14 0.02 -0.12 -0.04 1.69 1.40 2dlkA18 LYS 53 HD3 -0.19 -0.16 -0.10 -0.04 1.68 1.19 2dlkA18 LYS 53 HE2 -0.08 0.05 -0.02 -0.04 2.99 2.91 2dlkA18 LYS 53 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2dlkA18 LYS 54 H -0.03 0.08 -0.38 -0.55 8.42 7.53 2dlkA18 LYS 54 HA -0.06 0.07 0.35 -0.75 4.32 3.93 2dlkA18 LYS 54 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 2dlkA18 LYS 54 HB3 0.07 -0.06 0.07 -0.04 1.79 1.83 2dlkA18 LYS 54 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 2dlkA18 LYS 54 HG3 -0.01 0.02 -0.33 -0.04 1.46 1.09 2dlkA18 LYS 54 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 2dlkA18 LYS 54 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 2dlkA18 LYS 54 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.95 2dlkA18 LYS 54 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dlkA18 HIS 55 H 0.14 0.23 -0.13 -0.55 8.41 8.11 2dlkA18 HIS 55 HA -0.06 0.05 0.39 -0.75 4.63 4.25 2dlkA18 HIS 55 HB2 0.10 -0.07 0.15 -0.04 3.26 3.41 2dlkA18 HIS 55 HB3 -0.00 0.03 -0.00 -0.04 3.20 3.19 2dlkA18 HIS 55 HD2 0.08 -0.02 0.03 -0.04 6.97 7.01 2dlkA18 HIS 55 HE1 0.17 0.04 -0.01 -0.04 7.75 7.91 2dlkA18 LEU 56 H -0.19 0.24 -0.38 -0.55 8.37 7.50 2dlkA18 LEU 56 HA -0.93 0.06 0.32 -0.75 4.35 3.05 2dlkA18 LEU 56 HB2 -0.19 -0.03 -0.09 -0.04 1.64 1.29 2dlkA18 LEU 56 HB3 -0.25 0.13 0.15 -0.04 1.64 1.62 2dlkA18 LEU 56 HG -0.07 -0.02 -0.34 -0.04 1.64 1.17 2dlkA18 LEU 56 HD13 0.17 0.01 -0.17 -0.04 0.93 0.89 2dlkA18 LEU 56 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2dlkA18 LYS 57 H -0.17 0.67 -0.06 -0.55 8.42 8.31 2dlkA18 LYS 57 HA -0.09 0.02 0.42 -0.75 4.32 3.92 2dlkA18 LYS 57 HB2 -0.09 0.01 0.10 -0.04 1.87 1.84 2dlkA18 LYS 57 HB3 -0.09 0.09 0.21 -0.04 1.79 1.96 2dlkA18 LYS 57 HG2 -0.06 -0.03 -0.15 -0.04 1.46 1.18 2dlkA18 LYS 57 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2dlkA18 LYS 57 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2dlkA18 LYS 57 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.58 2dlkA18 LYS 57 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2dlkA18 LYS 57 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 2dlkA18 GLU 58 H -0.13 0.47 -0.00 -0.55 8.60 8.38 2dlkA18 GLU 58 HA -0.09 0.01 0.36 -0.75 4.29 3.81 2dlkA18 GLU 58 HB2 -0.11 -0.02 0.10 -0.04 2.09 2.02 2dlkA18 GLU 58 HB3 -0.13 -0.00 0.12 -0.04 1.99 1.94 2dlkA18 GLU 58 HG2 -0.33 0.19 0.08 -0.04 2.34 2.24 2dlkA18 GLU 58 HG3 -0.22 0.03 -0.37 -0.04 2.34 1.74 2dlkA18 HIS 59 H -0.14 0.18 -0.95 -0.55 8.41 6.95 2dlkA18 HIS 59 HA -0.14 0.08 0.61 -0.75 4.63 4.41 2dlkA18 HIS 59 HB2 -0.24 -0.02 0.04 -0.04 3.26 3.00 2dlkA18 HIS 59 HB3 -0.47 0.11 0.15 -0.04 3.20 2.95 2dlkA18 HIS 59 HD2 0.10 0.01 -0.14 -0.04 6.97 6.90 2dlkA18 HIS 59 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 2dlkA18 MET 60 H -0.11 0.48 -0.00 -0.55 8.47 8.29 2dlkA18 MET 60 HA -0.07 0.01 0.49 -0.75 4.52 4.19 2dlkA18 MET 60 HB2 -0.05 0.14 0.29 -0.04 2.15 2.48 2dlkA18 MET 60 HB3 -0.02 -0.06 0.01 -0.04 2.03 1.92 2dlkA18 MET 60 HG2 0.04 -0.06 0.02 -0.04 2.63 2.60 2dlkA18 MET 60 HG3 -0.03 0.16 -0.05 -0.04 2.56 2.59 2dlkA18 MET 60 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 2dlkA18 LYS 61 H -0.08 0.42 -0.01 -0.55 8.42 8.20 2dlkA18 LYS 61 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 2dlkA18 LYS 61 HB2 -0.04 -0.00 -0.00 -0.04 1.87 1.78 2dlkA18 LYS 61 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 2dlkA18 LYS 61 HG2 -0.09 0.04 -0.12 -0.04 1.46 1.25 2dlkA18 LYS 61 HG3 -0.06 0.02 -0.16 -0.04 1.46 1.21 2dlkA18 LYS 61 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.52 2dlkA18 LYS 61 HD3 -0.07 0.08 0.10 -0.04 1.68 1.75 2dlkA18 LYS 61 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2dlkA18 LYS 61 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2dlkA18 LEU 62 H -0.16 0.12 -0.80 -0.55 8.37 6.98 2dlkA18 LEU 62 HA -0.09 0.01 0.32 -0.75 4.35 3.83 2dlkA18 LEU 62 HB2 -0.38 0.29 0.12 -0.04 1.64 1.63 2dlkA18 LEU 62 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 2dlkA18 LEU 62 HG -0.10 0.08 0.07 -0.04 1.64 1.65 2dlkA18 LEU 62 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 2dlkA18 LEU 62 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2dlkA18 HIS 63 H -0.26 0.35 -0.06 -0.55 8.41 7.89 2dlkA18 HIS 63 HA -0.05 -0.03 0.39 -0.75 4.63 4.19 2dlkA18 HIS 63 HB2 -0.10 0.12 0.19 -0.04 3.26 3.43 2dlkA18 HIS 63 HB3 -0.04 -0.09 -0.00 -0.04 3.20 3.02 2dlkA18 HIS 63 HD2 -0.26 -0.01 0.05 -0.04 6.97 6.71 2dlkA18 HIS 63 HE1 0.08 -0.05 -0.01 -0.04 7.75 7.72 2dlkA18 SER 64 H 0.02 0.23 -0.25 -0.55 8.46 7.93 2dlkA18 SER 64 HA 0.03 -0.06 0.35 -0.75 4.49 4.05 2dlkA18 SER 64 HB2 -0.01 0.19 0.09 -0.04 3.95 4.18 2dlkA18 SER 64 HB3 0.01 -0.10 0.07 -0.04 3.93 3.86 2dlkA18 ASP 65 H 0.02 0.03 0.17 -0.55 8.40 8.07 2dlkA18 ASP 65 HA 0.01 -0.08 0.34 -0.75 4.63 4.16 2dlkA18 ASP 65 HB2 0.00 -0.09 -0.16 -0.04 2.71 2.42 2dlkA18 ASP 65 HB3 -0.00 0.31 0.22 -0.04 2.70 3.19 2dlkA18 THR 66 H 0.01 0.08 -0.00 -0.55 8.28 7.83 2dlkA18 THR 66 HA 0.00 0.07 0.77 -0.75 4.39 4.48 2dlkA18 THR 66 HB 0.03 0.07 -0.02 -0.04 4.32 4.36 2dlkA18 THR 66 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 2dlkA18 ARG 67 H -0.01 0.13 0.11 -0.55 8.46 8.13 2dlkA18 ARG 67 HA -0.01 0.01 0.41 -0.75 4.34 3.99 2dlkA18 ARG 67 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 2dlkA18 ARG 67 HB3 -0.04 -0.00 0.13 -0.04 1.80 1.84 2dlkA18 ARG 67 HG2 -0.05 0.04 -0.12 -0.04 1.67 1.49 2dlkA18 ARG 67 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.61 2dlkA18 ARG 67 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2dlkA18 ARG 67 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.08 2dlkA18 ASP 68 H -0.03 0.25 0.25 -0.55 8.40 8.33 2dlkA18 ASP 68 HA -0.17 0.07 0.66 -0.75 4.63 4.44 2dlkA18 ASP 68 HB2 0.00 0.16 0.06 -0.04 2.71 2.89 2dlkA18 ASP 68 HB3 0.00 -0.15 0.11 -0.04 2.70 2.62 2dlkA18 TYR 69 H -0.28 0.14 0.13 -0.55 8.29 7.72 2dlkA18 TYR 69 HA 0.01 0.03 0.34 -0.75 4.56 4.18 2dlkA18 TYR 69 HB2 -0.00 -0.04 0.12 -0.04 3.06 3.10 2dlkA18 TYR 69 HB3 -0.00 0.03 0.04 -0.04 2.98 3.00 2dlkA18 TYR 69 HD2 0.00 0.01 0.07 -0.04 7.15 7.19 2dlkA18 TYR 69 HE2 0.00 0.00 0.03 -0.04 6.85 6.85 2dlkA18 ILE 70 H 0.12 -0.01 -0.32 -0.55 8.25 7.48 2dlkA18 ILE 70 HA 0.05 0.10 0.74 -0.75 4.18 4.33 2dlkA18 ILE 70 HB 0.04 -0.02 0.04 -0.04 1.89 1.91 2dlkA18 ILE 70 HG12 0.08 -0.10 -0.04 -0.04 1.49 1.39 2dlkA18 ILE 70 HG13 0.03 0.02 -0.01 -0.04 1.21 1.21 2dlkA18 ILE 70 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2dlkA18 ILE 70 HD13 0.03 0.02 -0.04 -0.04 0.88 0.84 2dlkA18 CYS 71 H 0.03 0.22 0.22 -0.55 8.50 8.42 2dlkA18 CYS 71 HA 0.03 0.13 0.82 -0.75 4.58 4.81 2dlkA18 CYS 71 HB2 0.05 0.03 0.02 -0.04 2.97 3.02 2dlkA18 CYS 71 HB3 0.08 -0.06 -0.06 -0.04 2.97 2.89 2dlkA18 GLU 72 H 0.03 0.21 0.07 -0.55 8.60 8.36 2dlkA18 GLU 72 HA -0.19 0.10 0.64 -0.75 4.29 4.08 2dlkA18 GLU 72 HB2 -0.06 0.09 -0.22 -0.04 2.09 1.85 2dlkA18 GLU 72 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 2dlkA18 GLU 72 HG2 -0.22 0.04 0.01 -0.04 2.34 2.13 2dlkA18 GLU 72 HG3 -0.09 -0.01 -0.06 -0.04 2.34 2.14 2dlkA18 PHE 73 H -0.66 0.21 0.10 -0.55 8.34 7.44 2dlkA18 PHE 73 HA 0.00 0.13 0.92 -0.75 4.62 4.92 2dlkA18 PHE 73 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.07 2dlkA18 PHE 73 HB3 0.00 0.02 -0.00 -0.04 3.06 3.04 2dlkA18 PHE 73 HD2 0.00 -0.00 -0.20 -0.04 7.28 7.04 2dlkA18 PHE 73 HE2 0.00 0.03 -0.03 -0.04 7.38 7.35 2dlkA18 PHE 73 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2dlkA18 SER 74 H 0.12 0.12 0.15 -0.55 8.46 8.30 2dlkA18 SER 74 HA 0.02 0.12 0.43 -0.75 4.49 4.30 2dlkA18 SER 74 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2dlkA18 SER 74 HB3 0.06 -0.06 0.08 -0.04 3.93 3.96 2dlkA18 GLY 75 H 0.14 -0.02 -0.02 -0.55 8.43 7.98 2dlkA18 GLY 75 HA2 0.08 0.02 0.32 -0.51 4.01 3.92 2dlkA18 GLY 75 HA3 0.17 0.09 0.32 -0.51 4.01 4.08 2dlkA18 PRO 76 HA 0.03 0.05 0.38 -0.51 4.44 4.38 2dlkA18 PRO 76 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.15 2dlkA18 PRO 76 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2dlkA18 PRO 76 HG2 0.02 0.09 0.01 -0.04 2.03 2.10 2dlkA18 PRO 76 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2dlkA18 PRO 76 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2dlkA18 PRO 76 HD3 0.04 0.02 0.10 -0.04 3.65 3.77 2dlkA18 SER 77 H 0.02 0.08 0.15 -0.55 8.46 8.16 2dlkA18 SER 77 HA 0.02 0.16 0.41 -0.75 4.49 4.33 2dlkA18 SER 77 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 2dlkA18 SER 77 HB3 0.01 -0.14 0.19 -0.04 3.93 3.95 2dlkA18 SER 78 H 0.01 0.03 0.02 -0.55 8.46 7.98 2dlkA18 SER 78 HA 0.00 0.01 0.27 -0.75 4.49 4.02 2dlkA18 SER 78 HB2 0.00 0.29 0.02 -0.04 3.95 4.22 2dlkA18 SER 78 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2dlkA18 GLY 79 H 0.01 -0.03 -0.22 -0.55 8.43 7.64 2dlkA18 GLY 79 HA2 0.00 0.25 0.40 -0.51 4.01 4.15 2dlkA18 GLY 79 HA3 0.00 0.02 0.10 -0.51 4.01 3.62