============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 9 0.900 -7.327 12.965 -0.313 -99.200 -91.000 PHE 35 1.000 -5.910 -0.973 -2.076 -99.200 -91.000 HIS 48 0.900 -3.072 -9.554 4.162 -99.200 -91.000 HIS 58 0.900 12.361 -3.026 0.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hh3A19 GLY 12 H -0.02 0.18 0.11 -0.55 8.43 8.15 2hh3A19 GLY 12 HA2 -0.08 -0.14 0.08 -0.51 4.01 3.35 2hh3A19 GLY 12 HA3 -0.19 0.21 0.41 -0.51 4.01 3.93 2hh3A19 ILE 13 H -0.33 0.67 0.27 -0.55 8.25 8.30 2hh3A19 ILE 13 HA -0.12 0.18 0.84 -0.75 4.18 4.33 2hh3A19 ILE 13 HB -0.07 0.02 -0.01 -0.04 1.89 1.79 2hh3A19 ILE 13 HG12 -0.12 -0.03 -0.06 -0.04 1.49 1.24 2hh3A19 ILE 13 HG13 -0.12 -0.06 -0.25 -0.04 1.21 0.74 2hh3A19 ILE 13 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.58 2hh3A19 ILE 13 HD13 -0.05 0.00 -0.26 -0.04 0.88 0.53 2hh3A19 ASP 14 H -0.05 0.20 0.12 -0.55 8.40 8.12 2hh3A19 ASP 14 HA 0.00 0.27 0.99 -0.75 4.63 5.14 2hh3A19 ASP 14 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2hh3A19 ASP 14 HB3 0.06 0.02 -0.04 -0.04 2.70 2.70 2hh3A19 VAL 15 H -0.01 0.79 0.25 -0.55 8.24 8.72 2hh3A19 VAL 15 HA -0.00 0.22 0.80 -0.75 4.13 4.40 2hh3A19 VAL 15 HB -0.01 -0.08 -0.05 -0.04 2.12 1.93 2hh3A19 VAL 15 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2hh3A19 VAL 15 HG23 -0.05 0.10 -0.12 -0.04 0.95 0.83 2hh3A19 PRO 16 HA 0.04 0.23 0.55 -0.51 4.44 4.74 2hh3A19 PRO 16 HB2 0.02 0.00 0.13 -0.04 2.28 2.39 2hh3A19 PRO 16 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2hh3A19 PRO 16 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2hh3A19 PRO 16 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 2hh3A19 PRO 16 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2hh3A19 PRO 16 HD3 0.01 0.27 0.32 -0.04 3.65 4.21 2hh3A19 VAL 17 H 0.07 0.74 0.30 -0.55 8.24 8.79 2hh3A19 VAL 17 HA 0.05 0.26 0.93 -0.75 4.13 4.62 2hh3A19 VAL 17 HB 0.06 0.01 -0.14 -0.04 2.12 2.01 2hh3A19 VAL 17 HG13 0.20 -0.02 -0.11 -0.04 0.97 1.00 2hh3A19 VAL 17 HG23 0.11 0.02 -0.17 -0.04 0.95 0.87 2hh3A19 PRO 18 HA 0.05 0.10 0.54 -0.51 4.44 4.62 2hh3A19 PRO 18 HB2 0.07 -0.16 0.10 -0.04 2.28 2.24 2hh3A19 PRO 18 HB3 0.05 0.10 0.12 -0.04 2.02 2.26 2hh3A19 PRO 18 HG2 0.04 0.11 0.06 -0.04 2.03 2.20 2hh3A19 PRO 18 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 2hh3A19 PRO 18 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2hh3A19 PRO 18 HD3 0.04 0.36 0.15 -0.04 3.65 4.16 2hh3A19 ARG 19 H 0.05 0.47 0.39 -0.55 8.46 8.81 2hh3A19 ARG 19 HA 0.01 0.08 0.35 -0.75 4.34 4.03 2hh3A19 ARG 19 HB2 0.04 0.02 0.16 -0.04 1.90 2.08 2hh3A19 ARG 19 HB3 0.00 0.01 0.05 -0.04 1.80 1.83 2hh3A19 ARG 19 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.59 2hh3A19 ARG 19 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 2hh3A19 ARG 19 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.11 2hh3A19 ARG 19 HD3 0.01 0.23 -0.09 -0.04 3.22 3.33 2hh3A19 HIS 20 H 0.13 0.15 -0.05 -0.55 8.41 8.09 2hh3A19 HIS 20 HA -0.01 0.12 0.52 -0.75 4.63 4.51 2hh3A19 HIS 20 HB2 -0.00 0.02 0.12 -0.04 3.26 3.35 2hh3A19 HIS 20 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 2hh3A19 HIS 20 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 2hh3A19 HIS 20 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2hh3A19 SER 21 H 0.08 0.08 -0.46 -0.55 8.46 7.61 2hh3A19 SER 21 HA -0.03 0.14 0.52 -0.75 4.49 4.37 2hh3A19 SER 21 HB2 0.05 0.14 0.06 -0.04 3.95 4.16 2hh3A19 SER 21 HB3 0.03 -0.00 0.03 -0.04 3.93 3.96 2hh3A19 VAL 22 H 0.02 0.42 -0.22 -0.55 8.24 7.91 2hh3A19 VAL 22 HA 0.09 -0.00 0.36 -0.75 4.13 3.82 2hh3A19 VAL 22 HB -0.05 0.28 0.14 -0.04 2.12 2.45 2hh3A19 VAL 22 HG13 -0.18 -0.01 -0.15 -0.04 0.97 0.59 2hh3A19 VAL 22 HG23 0.13 0.06 -0.13 -0.04 0.95 0.97 2hh3A19 GLY 23 H -0.07 0.33 -0.44 -0.55 8.43 7.70 2hh3A19 GLY 23 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 2hh3A19 GLY 23 HA3 -0.10 0.13 0.24 -0.51 4.01 3.77 2hh3A19 VAL 24 H -0.05 0.34 -0.53 -0.55 8.24 7.45 2hh3A19 VAL 24 HA -0.03 0.12 0.68 -0.75 4.13 4.15 2hh3A19 VAL 24 HB -0.02 0.11 0.09 -0.04 2.12 2.26 2hh3A19 VAL 24 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2hh3A19 VAL 24 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 2hh3A19 VAL 25 H 0.02 0.48 0.02 -0.55 8.24 8.21 2hh3A19 VAL 25 HA 0.03 0.07 0.39 -0.75 4.13 3.86 2hh3A19 VAL 25 HB 0.12 0.02 0.07 -0.04 2.12 2.28 2hh3A19 VAL 25 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 2hh3A19 VAL 25 HG23 0.05 0.08 -0.08 -0.04 0.95 0.96 2hh3A19 ILE 26 H 0.04 0.72 -0.20 -0.55 8.25 8.27 2hh3A19 ILE 26 HA 0.07 -0.03 0.60 -0.75 4.18 4.07 2hh3A19 ILE 26 HB 0.01 0.13 -0.05 -0.04 1.89 1.93 2hh3A19 ILE 26 HG12 0.14 0.12 -0.02 -0.04 1.49 1.68 2hh3A19 ILE 26 HG13 -0.01 0.00 -0.10 -0.04 1.21 1.06 2hh3A19 ILE 26 HG23 0.02 -0.07 -0.29 -0.04 0.93 0.55 2hh3A19 ILE 26 HD13 0.35 -0.01 -0.09 -0.04 0.88 1.09 2hh3A19 GLY 27 H 0.00 0.36 -0.43 -0.55 8.43 7.81 2hh3A19 GLY 27 HA2 -0.01 0.15 0.44 -0.51 4.01 4.08 2hh3A19 GLY 27 HA3 0.00 -0.07 0.73 -0.51 4.01 4.16 2hh3A19 ARG 28 H 0.01 0.09 -0.35 -0.55 8.46 7.65 2hh3A19 ARG 28 HA -0.01 0.14 0.26 -0.75 4.34 3.98 2hh3A19 ARG 28 HB2 -0.01 0.28 0.20 -0.04 1.90 2.33 2hh3A19 ARG 28 HB3 -0.00 -0.19 0.05 -0.04 1.80 1.62 2hh3A19 ARG 28 HG2 -0.01 0.01 0.00 -0.04 1.67 1.64 2hh3A19 ARG 28 HG3 -0.00 -0.01 -0.21 -0.04 1.67 1.40 2hh3A19 ARG 28 HD2 -0.01 0.00 0.06 -0.04 3.22 3.22 2hh3A19 ARG 28 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 2hh3A19 SER 29 H 0.00 0.13 0.16 -0.55 8.46 8.21 2hh3A19 SER 29 HA 0.01 0.19 0.61 -0.75 4.49 4.54 2hh3A19 SER 29 HB2 0.01 -0.15 0.15 -0.04 3.95 3.91 2hh3A19 SER 29 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 2hh3A19 GLY 30 H 0.02 -0.12 0.09 -0.55 8.43 7.87 2hh3A19 GLY 30 HA2 0.04 0.09 0.41 -0.51 4.01 4.05 2hh3A19 GLY 30 HA3 0.04 0.30 0.90 -0.51 4.01 4.74 2hh3A19 GLU 31 H 0.02 -0.08 0.22 -0.55 8.60 8.21 2hh3A19 GLU 31 HA 0.01 0.12 0.33 -0.75 4.29 4.00 2hh3A19 GLU 31 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2hh3A19 GLU 31 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 2hh3A19 GLU 31 HG2 0.01 -0.17 0.14 -0.04 2.34 2.28 2hh3A19 GLU 31 HG3 0.01 0.08 0.06 -0.04 2.34 2.44 2hh3A19 MET 32 H 0.02 0.18 -0.15 -0.55 8.47 7.97 2hh3A19 MET 32 HA 0.01 0.07 0.46 -0.75 4.52 4.31 2hh3A19 MET 32 HB2 0.01 -0.06 -0.02 -0.04 2.15 2.04 2hh3A19 MET 32 HB3 0.02 0.19 -0.18 -0.04 2.03 2.02 2hh3A19 MET 32 HG2 0.01 0.16 -0.02 -0.04 2.63 2.74 2hh3A19 MET 32 HG3 0.02 -0.00 -0.16 -0.04 2.56 2.37 2hh3A19 MET 32 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2hh3A19 ILE 33 H 0.03 0.14 -0.06 -0.55 8.25 7.81 2hh3A19 ILE 33 HA 0.02 0.05 0.48 -0.75 4.18 3.98 2hh3A19 ILE 33 HB 0.07 0.11 0.02 -0.04 1.89 2.04 2hh3A19 ILE 33 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.37 2hh3A19 ILE 33 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 2hh3A19 ILE 33 HG23 0.06 0.01 0.03 -0.04 0.93 1.00 2hh3A19 ILE 33 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 2hh3A19 LYS 34 H 0.02 0.62 -0.13 -0.55 8.42 8.38 2hh3A19 LYS 34 HA 0.01 0.05 0.53 -0.75 4.32 4.15 2hh3A19 LYS 34 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2hh3A19 LYS 34 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 2hh3A19 LYS 34 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2hh3A19 LYS 34 HG3 0.02 0.20 -0.10 -0.04 1.46 1.55 2hh3A19 LYS 34 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2hh3A19 LYS 34 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 2hh3A19 LYS 34 HE2 0.01 -0.10 -0.24 -0.04 2.99 2.62 2hh3A19 LYS 34 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2hh3A19 LYS 35 H 0.01 0.34 -0.42 -0.55 8.42 7.80 2hh3A19 LYS 35 HA 0.00 0.07 0.65 -0.75 4.32 4.29 2hh3A19 LYS 35 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 2hh3A19 LYS 35 HB3 0.01 0.16 0.19 -0.04 1.79 2.11 2hh3A19 LYS 35 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 2hh3A19 LYS 35 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 2hh3A19 LYS 35 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2hh3A19 LYS 35 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2hh3A19 LYS 35 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2hh3A19 LYS 35 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2hh3A19 ILE 36 H 0.01 0.57 0.03 -0.55 8.25 8.30 2hh3A19 ILE 36 HA 0.01 0.04 0.51 -0.75 4.18 3.99 2hh3A19 ILE 36 HB 0.00 0.08 0.19 -0.04 1.89 2.11 2hh3A19 ILE 36 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 2hh3A19 ILE 36 HG13 0.01 0.35 0.11 -0.04 1.21 1.64 2hh3A19 ILE 36 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 2hh3A19 ILE 36 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2hh3A19 GLN 37 H -0.00 0.72 -0.13 -0.55 8.47 8.51 2hh3A19 GLN 37 HA -0.02 -0.09 0.38 -0.75 4.36 3.88 2hh3A19 GLN 37 HB2 -0.01 0.08 0.18 -0.04 2.15 2.36 2hh3A19 GLN 37 HB3 -0.01 0.15 0.08 -0.04 2.02 2.20 2hh3A19 GLN 37 HG2 -0.02 -0.10 -0.23 -0.04 2.40 2.01 2hh3A19 GLN 37 HG3 -0.02 0.01 0.00 -0.04 2.39 2.34 2hh3A19 GLN 37 HE21 -0.00 0.10 0.06 -0.04 6.97 7.08 2hh3A19 GLN 37 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2hh3A19 ASN 38 H -0.00 0.19 -0.61 -0.55 8.53 7.55 2hh3A19 ASN 38 HA -0.01 0.04 0.49 -0.75 4.76 4.53 2hh3A19 ASN 38 HB2 -0.00 0.06 0.18 -0.04 2.88 3.07 2hh3A19 ASN 38 HB3 -0.00 0.05 0.32 -0.04 2.79 3.12 2hh3A19 ASN 38 HD21 -0.00 0.07 -0.09 -0.04 7.03 6.97 2hh3A19 ASN 38 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 2hh3A19 ASP 39 H -0.00 0.71 0.01 -0.55 8.40 8.57 2hh3A19 ASP 39 HA -0.01 0.03 0.40 -0.75 4.63 4.30 2hh3A19 ASP 39 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 2hh3A19 ASP 39 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 2hh3A19 ALA 40 H -0.02 0.44 -0.20 -0.55 8.40 8.08 2hh3A19 ALA 40 HA -0.15 0.11 0.65 -0.75 4.34 4.21 2hh3A19 ALA 40 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.33 2hh3A19 GLY 41 H -0.03 0.22 -0.35 -0.55 8.43 7.73 2hh3A19 GLY 41 HA2 -0.03 0.08 0.38 -0.51 4.01 3.93 2hh3A19 GLY 41 HA3 -0.04 0.01 0.60 -0.51 4.01 4.06 2hh3A19 VAL 42 H -0.03 0.24 0.14 -0.55 8.24 8.05 2hh3A19 VAL 42 HA -0.03 0.27 0.87 -0.75 4.13 4.49 2hh3A19 VAL 42 HB -0.03 -0.10 0.12 -0.04 2.12 2.07 2hh3A19 VAL 42 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 2hh3A19 VAL 42 HG23 -0.03 -0.03 -0.22 -0.04 0.95 0.63 2hh3A19 ARG 43 H -0.03 0.27 0.24 -0.55 8.46 8.39 2hh3A19 ARG 43 HA -0.02 0.16 0.76 -0.75 4.34 4.48 2hh3A19 ARG 43 HB2 -0.01 0.08 -0.02 -0.04 1.90 1.92 2hh3A19 ARG 43 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 2hh3A19 ARG 43 HG2 0.00 -0.02 -0.31 -0.04 1.67 1.30 2hh3A19 ARG 43 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.58 2hh3A19 ARG 43 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2hh3A19 ARG 43 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2hh3A19 ILE 44 H -0.05 0.23 0.03 -0.55 8.25 7.91 2hh3A19 ILE 44 HA -0.10 0.19 0.83 -0.75 4.18 4.34 2hh3A19 ILE 44 HB -0.11 0.01 0.10 -0.04 1.89 1.85 2hh3A19 ILE 44 HG12 -0.08 0.01 -0.16 -0.04 1.49 1.21 2hh3A19 ILE 44 HG13 -0.06 -0.09 -0.38 -0.04 1.21 0.63 2hh3A19 ILE 44 HG23 -0.29 -0.01 -0.20 -0.04 0.93 0.39 2hh3A19 ILE 44 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 2hh3A19 GLN 45 H -0.07 0.59 0.14 -0.55 8.47 8.58 2hh3A19 GLN 45 HA -0.08 0.19 0.86 -0.75 4.36 4.59 2hh3A19 GLN 45 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 2hh3A19 GLN 45 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2hh3A19 GLN 45 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 2hh3A19 GLN 45 HG3 0.02 0.06 -0.15 -0.04 2.39 2.28 2hh3A19 GLN 45 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2hh3A19 GLN 45 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2hh3A19 PHE 46 H 0.12 0.20 0.11 -0.55 8.34 8.22 2hh3A19 PHE 46 HA 0.03 0.24 1.04 -0.75 4.62 5.18 2hh3A19 PHE 46 HB2 0.01 -0.01 0.13 -0.04 3.15 3.23 2hh3A19 PHE 46 HB3 0.01 0.05 -0.03 -0.04 3.06 3.05 2hh3A19 PHE 46 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.17 2hh3A19 PHE 46 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 2hh3A19 PHE 46 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.16 2hh3A19 LYS 47 H 0.11 0.81 0.22 -0.55 8.42 9.00 2hh3A19 LYS 47 HA 0.02 0.02 0.41 -0.75 4.32 4.01 2hh3A19 LYS 47 HB2 0.07 0.16 0.07 -0.04 1.87 2.13 2hh3A19 LYS 47 HB3 0.06 -0.10 0.07 -0.04 1.79 1.78 2hh3A19 LYS 47 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2hh3A19 LYS 47 HG3 -0.07 0.02 -0.02 -0.04 1.46 1.36 2hh3A19 LYS 47 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 2hh3A19 LYS 47 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2hh3A19 LYS 47 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 2hh3A19 LYS 47 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 2hh3A19 GLN 48 H 0.02 0.17 0.17 -0.55 8.47 8.27 2hh3A19 GLN 48 HA 0.04 0.12 0.25 -0.75 4.36 4.01 2hh3A19 GLN 48 HB2 0.02 0.05 0.18 -0.04 2.15 2.36 2hh3A19 GLN 48 HB3 0.01 0.00 0.16 -0.04 2.02 2.16 2hh3A19 GLN 48 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 2hh3A19 GLN 48 HG3 0.01 -0.02 0.15 -0.04 2.39 2.50 2hh3A19 GLN 48 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 2hh3A19 GLN 48 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 2hh3A19 ASP 49 H 0.03 0.34 -1.09 -0.55 8.40 7.13 2hh3A19 ASP 49 HA 0.01 0.23 0.80 -0.75 4.63 4.92 2hh3A19 ASP 49 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 2hh3A19 ASP 49 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 2hh3A19 ASP 50 H 0.02 0.17 -0.42 -0.55 8.40 7.62 2hh3A19 ASP 50 HA 0.02 0.04 0.35 -0.75 4.63 4.28 2hh3A19 ASP 50 HB2 0.02 0.20 0.27 -0.04 2.71 3.15 2hh3A19 ASP 50 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2hh3A19 GLY 51 H 0.03 0.82 -0.41 -0.55 8.43 8.33 2hh3A19 GLY 51 HA2 0.05 -0.04 0.23 -0.51 4.01 3.74 2hh3A19 GLY 51 HA3 0.05 0.16 0.88 -0.51 4.01 4.59 2hh3A19 THR 52 H 0.03 0.57 0.11 -0.55 8.28 8.44 2hh3A19 THR 52 HA 0.02 0.16 0.52 -0.75 4.39 4.33 2hh3A19 THR 52 HB 0.02 0.07 -0.17 -0.04 4.32 4.20 2hh3A19 THR 52 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 2hh3A19 GLY 53 H 0.02 0.10 0.00 -0.55 8.43 8.00 2hh3A19 GLY 53 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2hh3A19 GLY 53 HA3 0.01 0.26 0.97 -0.51 4.01 4.74 2hh3A19 PRO 54 HA 0.01 0.09 0.43 -0.51 4.44 4.46 2hh3A19 PRO 54 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 2hh3A19 PRO 54 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2hh3A19 PRO 54 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2hh3A19 PRO 54 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2hh3A19 PRO 54 HD2 0.01 0.29 -0.15 -0.04 3.68 3.79 2hh3A19 PRO 54 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2hh3A19 GLU 55 H 0.02 0.10 -0.46 -0.55 8.60 7.72 2hh3A19 GLU 55 HA 0.04 -0.01 0.92 -0.75 4.29 4.49 2hh3A19 GLU 55 HB2 0.03 -0.01 -0.14 -0.04 2.09 1.93 2hh3A19 GLU 55 HB3 0.04 0.08 -0.31 -0.04 1.99 1.75 2hh3A19 GLU 55 HG2 0.03 -0.06 -0.15 -0.04 2.34 2.12 2hh3A19 GLU 55 HG3 0.02 -0.06 -0.34 -0.04 2.34 1.93 2hh3A19 LYS 56 H 0.07 0.66 0.24 -0.55 8.42 8.84 2hh3A19 LYS 56 HA 0.07 0.39 1.05 -0.75 4.32 5.08 2hh3A19 LYS 56 HB2 0.17 0.05 0.07 -0.04 1.87 2.12 2hh3A19 LYS 56 HB3 0.20 -0.06 0.10 -0.04 1.79 2.00 2hh3A19 LYS 56 HG2 0.03 0.23 0.06 -0.04 1.46 1.74 2hh3A19 LYS 56 HG3 0.03 -0.12 -0.04 -0.04 1.46 1.29 2hh3A19 LYS 56 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.54 2hh3A19 LYS 56 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.49 2hh3A19 LYS 56 HE2 -0.43 -0.02 -0.04 -0.04 2.99 2.47 2hh3A19 LYS 56 HE3 0.14 -0.04 -0.04 -0.04 2.99 3.01 2hh3A19 ILE 57 H 0.12 0.26 0.12 -0.55 8.25 8.20 2hh3A19 ILE 57 HA 0.06 0.43 1.02 -0.75 4.18 4.94 2hh3A19 ILE 57 HB 0.07 -0.08 0.11 -0.04 1.89 1.95 2hh3A19 ILE 57 HG12 0.05 -0.22 -0.29 -0.04 1.49 0.99 2hh3A19 ILE 57 HG13 0.05 0.08 -0.11 -0.04 1.21 1.18 2hh3A19 ILE 57 HG23 0.07 0.00 -0.27 -0.04 0.93 0.69 2hh3A19 ILE 57 HD13 0.04 0.06 -0.33 -0.04 0.88 0.61 2hh3A19 ALA 58 H 0.02 0.62 0.25 -0.55 8.40 8.75 2hh3A19 ALA 58 HA -0.22 0.32 0.95 -0.75 4.34 4.64 2hh3A19 ALA 58 HB3 -0.16 -0.02 0.04 -0.04 1.41 1.24 2hh3A19 HIS 59 H -0.06 0.70 0.25 -0.55 8.41 8.75 2hh3A19 HIS 59 HA -0.04 0.42 1.27 -0.75 4.63 5.52 2hh3A19 HIS 59 HB2 -0.03 -0.05 -0.09 -0.04 3.26 3.06 2hh3A19 HIS 59 HB3 -0.04 -0.11 0.11 -0.04 3.20 3.12 2hh3A19 HIS 59 HD2 -0.02 -0.06 -0.19 -0.04 6.97 6.65 2hh3A19 HIS 59 HE1 -0.01 -0.03 -0.17 -0.04 7.75 7.50 2hh3A19 ILE 60 H -0.22 0.32 0.16 -0.55 8.25 7.96 2hh3A19 ILE 60 HA -0.08 0.46 0.88 -0.75 4.18 4.69 2hh3A19 ILE 60 HB -0.11 -0.08 0.04 -0.04 1.89 1.70 2hh3A19 ILE 60 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.21 2hh3A19 ILE 60 HG13 -0.10 -0.02 -0.16 -0.04 1.21 0.88 2hh3A19 ILE 60 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 2hh3A19 ILE 60 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.62 2hh3A19 MET 61 H -0.05 0.25 0.35 -0.55 8.47 8.47 2hh3A19 MET 61 HA -0.07 0.12 0.92 -0.75 4.52 4.74 2hh3A19 MET 61 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 2hh3A19 MET 61 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2hh3A19 MET 61 HG2 0.04 0.04 -0.06 -0.04 2.63 2.61 2hh3A19 MET 61 HG3 0.10 0.05 -0.60 -0.04 2.56 2.06 2hh3A19 MET 61 HE3 0.06 0.00 -0.07 -0.04 2.10 2.06 2hh3A19 GLY 62 H -0.02 0.23 0.14 -0.55 8.43 8.23 2hh3A19 GLY 62 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2hh3A19 GLY 62 HA3 -0.02 0.28 0.94 -0.51 4.01 4.70 2hh3A19 PRO 63 HA -0.01 0.20 0.65 -0.51 4.44 4.76 2hh3A19 PRO 63 HB2 -0.02 -0.31 0.05 -0.04 2.28 1.96 2hh3A19 PRO 63 HB3 -0.02 0.10 0.12 -0.04 2.02 2.19 2hh3A19 PRO 63 HG2 -0.04 0.10 0.10 -0.04 2.03 2.15 2hh3A19 PRO 63 HG3 -0.02 0.10 0.09 -0.04 2.03 2.15 2hh3A19 PRO 63 HD2 -0.03 0.04 0.09 -0.04 3.68 3.73 2hh3A19 PRO 63 HD3 -0.03 0.24 0.26 -0.04 3.65 4.08 2hh3A19 PRO 64 HA -0.02 0.13 0.28 -0.51 4.44 4.32 2hh3A19 PRO 64 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 2hh3A19 PRO 64 HB3 -0.01 0.10 0.09 -0.04 2.02 2.15 2hh3A19 PRO 64 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 2hh3A19 PRO 64 HG3 -0.01 0.12 0.13 -0.04 2.03 2.22 2hh3A19 PRO 64 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 2hh3A19 PRO 64 HD3 -0.01 0.28 0.32 -0.04 3.65 4.19 2hh3A19 ASP 65 H -0.00 0.17 -0.09 -0.55 8.40 7.93 2hh3A19 ASP 65 HA 0.01 0.11 0.41 -0.75 4.63 4.40 2hh3A19 ASP 65 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2hh3A19 ASP 65 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 2hh3A19 ARG 66 H -0.00 0.05 -0.36 -0.55 8.46 7.59 2hh3A19 ARG 66 HA 0.01 0.06 0.38 -0.75 4.34 4.05 2hh3A19 ARG 66 HB2 -0.05 -0.03 0.09 -0.04 1.90 1.87 2hh3A19 ARG 66 HB3 -0.03 0.10 0.08 -0.04 1.80 1.91 2hh3A19 ARG 66 HG2 -0.07 0.12 0.00 -0.04 1.67 1.68 2hh3A19 ARG 66 HG3 -0.06 -0.06 -0.23 -0.04 1.67 1.28 2hh3A19 ARG 66 HD2 -0.20 0.51 0.13 -0.04 3.22 3.63 2hh3A19 ARG 66 HD3 -0.18 -0.22 0.11 -0.04 3.22 2.89 2hh3A19 CYS 67 H -0.01 0.59 -0.35 -0.55 8.50 8.19 2hh3A19 CYS 67 HA -0.03 0.03 0.32 -0.75 4.58 4.15 2hh3A19 CYS 67 HB2 -0.03 0.22 0.00 -0.04 2.97 3.12 2hh3A19 CYS 67 HB3 -0.06 -0.09 -0.18 -0.04 2.97 2.60 2hh3A19 GLU 68 H 0.01 0.43 -0.24 -0.55 8.60 8.25 2hh3A19 GLU 68 HA -0.01 0.03 0.47 -0.75 4.29 4.03 2hh3A19 GLU 68 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 2hh3A19 GLU 68 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 2hh3A19 GLU 68 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.21 2hh3A19 GLU 68 HG3 -0.01 0.15 0.02 -0.04 2.34 2.46 2hh3A19 HIS 69 H 0.10 0.54 -0.15 -0.55 8.41 8.35 2hh3A19 HIS 69 HA -0.01 0.04 0.54 -0.75 4.63 4.44 2hh3A19 HIS 69 HB2 -0.01 0.02 0.09 -0.04 3.26 3.32 2hh3A19 HIS 69 HB3 -0.02 0.16 0.18 -0.04 3.20 3.48 2hh3A19 HIS 69 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2hh3A19 HIS 69 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2hh3A19 ALA 70 H 0.10 0.67 -0.23 -0.55 8.40 8.40 2hh3A19 ALA 70 HA 0.10 0.05 0.41 -0.75 4.34 4.15 2hh3A19 ALA 70 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 2hh3A19 ALA 71 H 0.01 0.47 -0.25 -0.55 8.40 8.09 2hh3A19 ALA 71 HA -0.02 -0.00 0.40 -0.75 4.34 3.97 2hh3A19 ALA 71 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2hh3A19 ARG 72 H -0.01 0.60 -0.33 -0.55 8.46 8.17 2hh3A19 ARG 72 HA -0.03 -0.00 0.36 -0.75 4.34 3.92 2hh3A19 ARG 72 HB2 -0.06 0.12 0.15 -0.04 1.90 2.07 2hh3A19 ARG 72 HB3 -0.11 0.15 0.11 -0.04 1.80 1.91 2hh3A19 ARG 72 HG2 -0.07 -0.02 -0.06 -0.04 1.67 1.48 2hh3A19 ARG 72 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 2hh3A19 ARG 72 HD2 -0.14 0.02 -0.01 -0.04 3.22 3.04 2hh3A19 ARG 72 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2hh3A19 ILE 73 H -0.00 0.38 -0.36 -0.55 8.25 7.72 2hh3A19 ILE 73 HA -0.01 0.04 0.45 -0.75 4.18 3.91 2hh3A19 ILE 73 HB 0.03 0.16 0.17 -0.04 1.89 2.21 2hh3A19 ILE 73 HG12 0.04 -0.05 0.01 -0.04 1.49 1.45 2hh3A19 ILE 73 HG13 0.08 0.39 0.11 -0.04 1.21 1.76 2hh3A19 ILE 73 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2hh3A19 ILE 73 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.92 2hh3A19 ILE 74 H 0.00 0.54 -0.16 -0.55 8.25 8.08 2hh3A19 ILE 74 HA 0.01 0.03 0.41 -0.75 4.18 3.88 2hh3A19 ILE 74 HB -0.01 0.12 0.12 -0.04 1.89 2.08 2hh3A19 ILE 74 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 2hh3A19 ILE 74 HG13 -0.01 0.21 0.07 -0.04 1.21 1.45 2hh3A19 ILE 74 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2hh3A19 ILE 74 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2hh3A19 ASN 75 H -0.00 0.70 -0.10 -0.55 8.53 8.57 2hh3A19 ASN 75 HA 0.01 0.01 0.35 -0.75 4.76 4.37 2hh3A19 ASN 75 HB2 -0.01 0.11 0.08 -0.04 2.88 3.02 2hh3A19 ASN 75 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 2hh3A19 ASN 75 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.94 2hh3A19 ASN 75 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.66 2hh3A19 ASP 76 H -0.01 0.57 -0.32 -0.55 8.40 8.10 2hh3A19 ASP 76 HA -0.01 0.00 0.45 -0.75 4.63 4.33 2hh3A19 ASP 76 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 2hh3A19 ASP 76 HB3 -0.01 0.17 0.16 -0.04 2.70 2.98 2hh3A19 LEU 77 H 0.00 0.43 -0.30 -0.55 8.37 7.95 2hh3A19 LEU 77 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2hh3A19 LEU 77 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 2hh3A19 LEU 77 HB3 0.01 0.22 0.16 -0.04 1.64 1.99 2hh3A19 LEU 77 HG 0.01 -0.05 -0.19 -0.04 1.64 1.37 2hh3A19 LEU 77 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2hh3A19 LEU 77 HD23 0.02 0.00 -0.13 -0.04 0.89 0.73 2hh3A19 LEU 78 H 0.01 0.36 -0.43 -0.55 8.37 7.76 2hh3A19 LEU 78 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2hh3A19 LEU 78 HB2 0.01 0.22 0.10 -0.04 1.64 1.93 2hh3A19 LEU 78 HB3 0.02 -0.09 0.08 -0.04 1.64 1.61 2hh3A19 LEU 78 HG 0.02 0.40 -0.01 -0.04 1.64 2.01 2hh3A19 LEU 78 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 2hh3A19 LEU 78 HD23 0.03 -0.04 -0.09 -0.04 0.89 0.75 2hh3A19 GLN 79 H 0.01 0.39 -0.67 -0.55 8.47 7.65 2hh3A19 GLN 79 HA 0.01 0.04 0.38 -0.75 4.36 4.03 2hh3A19 GLN 79 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 2hh3A19 GLN 79 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 2hh3A19 GLN 79 HG2 0.00 0.21 0.13 -0.04 2.40 2.70 2hh3A19 GLN 79 HG3 0.00 -0.04 -0.22 -0.04 2.39 2.09 2hh3A19 GLN 79 HE21 -0.00 0.39 0.13 -0.04 6.97 7.45 2hh3A19 GLN 79 HE22 -0.00 -0.10 0.02 -0.04 7.69 7.57 2hh3A19 SER 80 H 0.01 0.31 -0.24 -0.55 8.46 8.00 2hh3A19 SER 80 HA 0.01 0.15 0.59 -0.75 4.49 4.49 2hh3A19 SER 80 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2hh3A19 SER 80 HB3 0.01 0.09 0.05 -0.04 3.93 4.04 2hh3A19 LEU 81 H 0.02 0.17 -0.56 -0.55 8.37 7.45 2hh3A19 LEU 81 HA 0.04 0.13 0.57 -0.75 4.35 4.34 2hh3A19 LEU 81 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 2hh3A19 LEU 81 HB3 0.05 -0.10 0.10 -0.04 1.64 1.65 2hh3A19 LEU 81 HG 0.02 0.18 -0.00 -0.04 1.64 1.79 2hh3A19 LEU 81 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 2hh3A19 LEU 81 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2hh3A19 ARG 82 H 0.02 0.24 -0.45 -0.55 8.46 7.72 2hh3A19 ARG 82 HA 0.02 0.12 0.58 -0.75 4.34 4.31 2hh3A19 ARG 82 HB2 0.01 0.14 0.08 -0.04 1.90 2.09 2hh3A19 ARG 82 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 2hh3A19 ARG 82 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.56 2hh3A19 ARG 82 HG3 0.02 0.20 -0.05 -0.04 1.67 1.79 2hh3A19 ARG 82 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 2hh3A19 ARG 82 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14