============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 7 0.900 -17.424 -55.915 -21.339 -99.200 -91.000 TYR 20 0.840 -13.142 -39.383 -3.086 -99.200 -91.000 HIS 27 0.900 -30.777 -40.370 -6.077 -99.200 -91.000 TYR 30 0.840 -25.126 -47.072 -7.897 -99.200 -91.000 HIS 33 0.900 -19.655 -60.199 -11.142 -99.200 -91.000 PHE 47 1.000 -19.144 -39.537 -7.710 -99.200 -91.000 PHE 54 1.000 -13.145 -36.590 2.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi2C1 MET 1 HA 0.01 -0.05 0.18 -0.75 4.52 3.90 3hi2C1 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 3hi2C1 MET 1 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.99 3hi2C1 MET 1 HG2 -0.01 -0.05 -0.05 -0.04 2.63 2.47 3hi2C1 MET 1 HG3 -0.00 0.03 -0.42 -0.04 2.56 2.13 3hi2C1 MET 1 HE3 0.00 0.03 -0.05 -0.04 2.10 2.04 3hi2C1 LYS 2 H 0.02 0.07 0.04 -0.55 8.42 8.00 3hi2C1 LYS 2 HA 0.02 0.21 0.57 -0.75 4.32 4.36 3hi2C1 CYS 3 H 0.01 0.47 0.06 -0.55 8.50 8.50 3hi2C1 CYS 3 HA -0.02 0.16 0.34 -0.75 4.58 4.31 3hi2C1 CYS 3 HB2 0.01 0.13 0.06 -0.04 2.97 3.12 3hi2C1 CYS 3 HB3 -0.01 -0.22 0.12 -0.04 2.97 2.81 3hi2C1 PRO 4 HA -0.03 0.16 0.40 -0.51 4.44 4.46 3hi2C1 PRO 4 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 3hi2C1 PRO 4 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 3hi2C1 PRO 4 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 3hi2C1 PRO 4 HG3 -0.02 0.10 0.05 -0.04 2.03 2.13 3hi2C1 PRO 4 HD2 -0.05 -0.01 0.12 -0.04 3.68 3.71 3hi2C1 PRO 4 HD3 -0.03 0.26 0.16 -0.04 3.65 4.00 3hi2C1 VAL 5 H -0.13 -0.05 -0.25 -0.55 8.24 7.26 3hi2C1 VAL 5 HA -0.18 0.24 0.57 -0.75 4.13 4.01 3hi2C1 VAL 5 HB -0.07 -0.15 0.10 -0.04 2.12 1.96 3hi2C1 VAL 5 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 3hi2C1 VAL 5 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.84 3hi2C1 CYS 6 H -0.10 -0.07 -0.00 -0.55 8.50 7.77 3hi2C1 CYS 6 HA -0.03 0.31 0.70 -0.75 4.58 4.80 3hi2C1 CYS 6 HB2 0.15 0.11 0.10 -0.04 2.97 3.29 3hi2C1 CYS 6 HB3 0.04 -0.00 0.03 -0.04 2.97 2.99 3hi2C1 HIS 7 H -0.22 0.17 -0.27 -0.55 8.41 7.55 3hi2C1 HIS 7 HA 0.01 0.25 0.20 -0.75 4.63 4.34 3hi2C1 HIS 7 HB2 0.01 0.14 -0.18 -0.04 3.26 3.18 3hi2C1 HIS 7 HB3 -0.00 -0.03 0.10 -0.04 3.20 3.22 3hi2C1 HIS 7 HD2 0.01 -0.00 -0.18 -0.04 6.97 6.75 3hi2C1 HIS 7 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 3hi2C1 GLN 8 H 0.04 -0.22 -0.49 -0.55 8.47 7.26 3hi2C1 GLN 8 HA -0.02 0.22 0.63 -0.75 4.36 4.45 3hi2C1 GLN 8 HB2 -0.09 -0.21 0.05 -0.04 2.15 1.86 3hi2C1 GLN 8 HB3 -0.26 0.01 -0.07 -0.04 2.02 1.65 3hi2C1 GLN 8 HG2 0.02 0.39 -0.05 -0.04 2.40 2.72 3hi2C1 GLN 8 HG3 -0.13 -0.04 -0.01 -0.04 2.39 2.17 3hi2C1 GLN 8 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3hi2C1 GLN 8 HE22 0.03 0.09 -0.04 -0.04 7.69 7.72 3hi2C1 GLY 9 H 0.04 -0.10 0.09 -0.55 8.43 7.91 3hi2C1 GLY 9 HA2 0.01 0.15 0.41 -0.51 4.01 4.06 3hi2C1 GLY 9 HA3 0.07 -0.13 0.35 -0.51 4.01 3.79 3hi2C1 GLU 10 H 0.02 0.12 0.20 -0.55 8.60 8.39 3hi2C1 GLU 10 HA 0.01 0.28 0.66 -0.75 4.29 4.48 3hi2C1 GLU 10 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 3hi2C1 GLU 10 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 3hi2C1 GLU 10 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 3hi2C1 GLU 10 HG3 0.01 0.19 0.12 -0.04 2.34 2.62 3hi2C1 MET 11 H 0.01 0.62 0.21 -0.55 8.47 8.76 3hi2C1 MET 11 HA 0.02 0.16 0.53 -0.75 4.52 4.47 3hi2C1 MET 11 HB2 -0.01 0.05 -0.04 -0.04 2.15 2.10 3hi2C1 MET 11 HB3 -0.03 -0.10 -0.30 -0.04 2.03 1.57 3hi2C1 MET 11 HG2 -0.00 0.16 -0.31 -0.04 2.63 2.43 3hi2C1 MET 11 HG3 -0.02 -0.00 -0.25 -0.04 2.56 2.25 3hi2C1 MET 11 HE3 -0.07 0.04 -0.18 -0.04 2.10 1.85 3hi2C1 VAL 12 H 0.05 0.69 0.18 -0.55 8.24 8.61 3hi2C1 VAL 12 HA 0.02 0.11 0.85 -0.75 4.13 4.35 3hi2C1 VAL 12 HB 0.05 0.04 0.06 -0.04 2.12 2.23 3hi2C1 VAL 12 HG13 0.02 0.05 -0.03 -0.04 0.97 0.97 3hi2C1 VAL 12 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.66 3hi2C1 SER 13 H 0.02 0.10 0.15 -0.55 8.46 8.18 3hi2C1 SER 13 HA 0.02 0.13 0.59 -0.75 4.49 4.48 3hi2C1 SER 13 HB2 0.02 -0.00 0.09 -0.04 3.95 4.01 3hi2C1 SER 13 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3hi2C1 GLY 14 H 0.09 0.43 0.44 -0.55 8.43 8.84 3hi2C1 GLY 14 HA2 -0.00 0.01 0.40 -0.51 4.01 3.90 3hi2C1 GLY 14 HA3 0.07 0.12 0.44 -0.51 4.01 4.13 3hi2C1 ILE 15 H -0.09 0.22 0.11 -0.55 8.25 7.95 3hi2C1 ILE 15 HA -0.09 0.34 0.80 -0.75 4.18 4.47 3hi2C1 ILE 15 HB -0.13 -0.00 0.10 -0.04 1.89 1.82 3hi2C1 ILE 15 HG12 -0.19 -0.04 -0.12 -0.04 1.49 1.10 3hi2C1 ILE 15 HG13 -0.32 0.02 -0.10 -0.04 1.21 0.77 3hi2C1 ILE 15 HG23 -0.13 -0.00 -0.30 -0.04 0.93 0.46 3hi2C1 ILE 15 HD13 -1.04 0.08 -0.44 -0.04 0.88 -0.56 3hi2C1 LYS 16 H -0.06 0.58 0.19 -0.55 8.42 8.57 3hi2C1 LYS 16 HA -0.17 0.14 0.92 -0.75 4.32 4.47 3hi2C1 LYS 16 HB2 -0.72 0.03 -0.05 -0.04 1.87 1.09 3hi2C1 LYS 16 HB3 -0.33 0.11 -0.09 -0.04 1.79 1.44 3hi2C1 ASP 17 H -0.08 0.17 0.16 -0.55 8.40 8.11 3hi2C1 ASP 17 HA -0.00 0.15 0.86 -0.75 4.63 4.88 3hi2C1 ASP 17 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 3hi2C1 ASP 17 HB3 -0.02 0.05 -0.11 -0.04 2.70 2.57 3hi2C1 ILE 18 H 0.04 0.84 0.26 -0.55 8.25 8.84 3hi2C1 ILE 18 HA 0.03 0.21 0.80 -0.75 4.18 4.47 3hi2C1 ILE 18 HB 0.18 -0.06 0.12 -0.04 1.89 2.09 3hi2C1 ILE 18 HG12 0.05 0.02 -0.32 -0.04 1.49 1.21 3hi2C1 ILE 18 HG13 0.10 0.10 -0.15 -0.04 1.21 1.22 3hi2C1 ILE 18 HG23 0.17 0.04 -0.10 -0.04 0.93 1.00 3hi2C1 ILE 18 HD13 0.18 -0.01 -0.09 -0.04 0.88 0.91 3hi2C1 PRO 19 HA 0.01 0.14 0.62 -0.51 4.44 4.70 3hi2C1 PRO 19 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 3hi2C1 PRO 19 HB3 0.00 0.08 0.14 -0.04 2.02 2.19 3hi2C1 PRO 19 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3hi2C1 PRO 19 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 3hi2C1 PRO 19 HD2 0.03 0.07 0.24 -0.04 3.68 3.97 3hi2C1 PRO 19 HD3 0.00 0.32 0.22 -0.04 3.65 4.15 3hi2C1 TYR 20 H 0.03 0.57 0.14 -0.55 8.29 8.48 3hi2C1 TYR 20 HA 0.02 0.16 0.62 -0.75 4.56 4.60 3hi2C1 TYR 20 HB2 -0.01 0.07 -0.31 -0.04 3.06 2.77 3hi2C1 TYR 20 HB3 -0.15 -0.01 -0.17 -0.04 2.98 2.61 3hi2C1 TYR 20 HD2 0.07 0.03 0.01 -0.04 7.15 7.22 3hi2C1 TYR 20 HE2 0.19 -0.02 0.02 -0.04 6.85 7.00 3hi2C1 THR 27 HA -0.18 -0.06 0.20 -0.75 4.39 3.60 3hi2C1 THR 27 HB -1.77 0.01 0.01 -0.04 4.32 2.53 3hi2C1 THR 27 HG23 -0.59 0.04 -0.59 -0.04 1.22 0.04 3hi2C1 VAL 28 H -0.16 0.21 0.03 -0.55 8.24 7.77 3hi2C1 VAL 28 HA -0.04 0.13 0.41 -0.75 4.13 3.87 3hi2C1 VAL 28 HB -0.05 -0.04 0.00 -0.04 2.12 1.99 3hi2C1 VAL 28 HG13 -0.02 -0.03 -0.41 -0.04 0.97 0.47 3hi2C1 VAL 28 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3hi2C1 LEU 29 H -0.01 0.78 0.07 -0.55 8.37 8.67 3hi2C1 LEU 29 HA -0.06 0.09 0.74 -0.75 4.35 4.37 3hi2C1 LEU 29 HB2 0.05 0.00 0.18 -0.04 1.64 1.83 3hi2C1 LEU 29 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 3hi2C1 LEU 29 HG -0.11 0.03 -0.14 -0.04 1.64 1.38 3hi2C1 LEU 29 HD13 -0.35 0.00 -0.06 -0.04 0.93 0.48 3hi2C1 LEU 29 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.44 3hi2C1 LYS 30 H -0.01 0.18 0.14 -0.55 8.42 8.18 3hi2C1 LYS 30 HA 0.01 0.04 0.60 -0.75 4.32 4.22 3hi2C1 GLY 31 H 0.02 0.10 -0.03 -0.55 8.43 7.97 3hi2C1 GLY 31 HA2 0.04 -0.00 0.14 -0.51 4.01 3.68 3hi2C1 GLY 31 HA3 0.08 0.04 0.16 -0.51 4.01 3.78 3hi2C1 ILE 32 H 0.09 0.43 -0.06 -0.55 8.25 8.17 3hi2C1 ILE 32 HA 0.22 0.09 0.62 -0.75 4.18 4.36 3hi2C1 ILE 32 HB 0.20 0.04 0.10 -0.04 1.89 2.19 3hi2C1 ILE 32 HG12 0.15 0.10 -0.18 -0.04 1.49 1.51 3hi2C1 ILE 32 HG13 0.34 -0.02 -0.07 -0.04 1.21 1.41 3hi2C1 ILE 32 HG23 0.16 -0.00 -0.17 -0.04 0.93 0.88 3hi2C1 ILE 32 HD13 0.16 -0.01 -0.28 -0.04 0.88 0.71 3hi2C1 HIS 33 H 0.36 0.14 0.24 -0.55 8.41 8.61 3hi2C1 HIS 33 HA 0.13 0.31 0.80 -0.75 4.63 5.10 3hi2C1 HIS 33 HB2 0.03 -0.08 0.18 -0.04 3.26 3.36 3hi2C1 HIS 33 HB3 0.03 -0.03 0.03 -0.04 3.20 3.18 3hi2C1 HIS 33 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 3hi2C1 HIS 33 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 3hi2C1 GLY 34 H 0.11 0.65 0.44 -0.55 8.43 9.08 3hi2C1 GLY 34 HA2 -0.10 -0.06 0.36 -0.51 4.01 3.69 3hi2C1 GLY 34 HA3 -0.39 0.09 0.41 -0.51 4.01 3.62 3hi2C1 LEU 35 H -0.24 0.65 0.29 -0.55 8.37 8.52 3hi2C1 LEU 35 HA -0.08 0.15 0.61 -0.75 4.35 4.28 3hi2C1 LEU 35 HB2 -0.12 0.04 0.21 -0.04 1.64 1.73 3hi2C1 LEU 35 HB3 -0.08 -0.01 -0.14 -0.04 1.64 1.37 3hi2C1 LEU 35 HG -0.05 -0.05 -0.07 -0.04 1.64 1.43 3hi2C1 LEU 35 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 3hi2C1 LEU 35 HD23 -0.01 0.02 -0.31 -0.04 0.89 0.54 3hi2C1 TYR 36 H 0.08 0.73 0.13 -0.55 8.29 8.68 3hi2C1 TYR 36 HA -0.03 0.16 0.80 -0.75 4.56 4.73 3hi2C1 TYR 36 HB2 -0.02 0.06 0.05 -0.04 3.06 3.10 3hi2C1 TYR 36 HB3 -0.02 0.15 -0.06 -0.04 2.98 3.01 3hi2C1 TYR 36 HD2 -0.04 0.11 -0.17 -0.04 7.15 7.01 3hi2C1 TYR 36 HE2 -0.05 0.13 -0.14 -0.04 6.85 6.75 3hi2C1 CYS 37 H 0.05 0.51 0.21 -0.55 8.50 8.73 3hi2C1 CYS 37 HA 0.04 0.17 0.56 -0.75 4.58 4.60 3hi2C1 CYS 37 HB2 0.02 -0.02 0.06 -0.04 2.97 2.99 3hi2C1 CYS 37 HB3 0.04 0.22 0.08 -0.04 2.97 3.27 3hi2C1 VAL 38 H 0.06 0.36 0.22 -0.55 8.24 8.33 3hi2C1 VAL 38 HA 0.05 0.21 0.67 -0.75 4.13 4.30 3hi2C1 VAL 38 HB 0.04 0.00 0.15 -0.04 2.12 2.27 3hi2C1 VAL 38 HG13 0.03 0.05 0.01 -0.04 0.97 1.03 3hi2C1 VAL 38 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 3hi2C1 HIS 39 H 0.11 -0.15 -0.19 -0.55 8.41 7.64 3hi2C1 HIS 39 HA 0.00 0.29 0.90 -0.75 4.63 5.07 3hi2C1 HIS 39 HB2 0.01 0.01 -0.05 -0.04 3.26 3.18 3hi2C1 HIS 39 HB3 0.00 -0.21 0.06 -0.04 3.20 3.01 3hi2C1 HIS 39 HD2 0.00 -0.08 -0.09 -0.04 6.97 6.75 3hi2C1 HIS 39 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 3hi2C1 CYS 40 H 0.04 -0.07 0.05 -0.55 8.50 7.98 3hi2C1 CYS 40 HA -0.11 0.29 0.68 -0.75 4.58 4.68 3hi2C1 CYS 40 HB2 -0.04 0.04 0.19 -0.04 2.97 3.11 3hi2C1 CYS 40 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.93 3hi2C1 GLU 41 H -0.02 0.13 0.12 -0.55 8.60 8.28 3hi2C1 GLU 41 HA 0.03 0.33 0.70 -0.75 4.29 4.60 3hi2C1 GLU 41 HB2 0.00 -0.04 0.09 -0.04 2.09 2.11 3hi2C1 GLU 41 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 3hi2C1 GLU 41 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 3hi2C1 GLU 41 HG3 -0.02 -0.02 -0.34 -0.04 2.34 1.93 3hi2C1 GLU 42 H 0.00 -0.11 -0.25 -0.55 8.60 7.70 3hi2C1 GLU 42 HA -0.01 0.12 0.42 -0.75 4.29 4.06 3hi2C1 GLU 42 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.08 3hi2C1 GLU 42 HB3 -0.02 -0.13 0.02 -0.04 1.99 1.82 3hi2C1 GLU 42 HG2 -0.05 -0.10 -0.01 -0.04 2.34 2.14 3hi2C1 GLU 42 HG3 -0.06 0.13 -0.09 -0.04 2.34 2.27 3hi2C1 SER 43 H -0.09 0.22 0.24 -0.55 8.46 8.29 3hi2C1 SER 43 HA -0.19 0.25 0.78 -0.75 4.49 4.57 3hi2C1 SER 43 HB2 -0.73 0.01 -0.09 -0.04 3.95 3.10 3hi2C1 SER 43 HB3 -0.37 0.08 -0.16 -0.04 3.93 3.44 3hi2C1 ILE 44 H -0.21 0.65 0.31 -0.55 8.25 8.44 3hi2C1 ILE 44 HA -0.11 0.15 0.87 -0.75 4.18 4.34 3hi2C1 ILE 44 HB -0.09 0.01 0.12 -0.04 1.89 1.89 3hi2C1 ILE 44 HG12 -0.05 0.02 0.06 -0.04 1.49 1.48 3hi2C1 ILE 44 HG13 -0.07 -0.02 -0.20 -0.04 1.21 0.88 3hi2C1 ILE 44 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3hi2C1 ILE 44 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 3hi2C1 MET 45 H -0.09 0.27 0.16 -0.55 8.47 8.25 3hi2C1 MET 45 HA -0.10 0.10 0.96 -0.75 4.52 4.73 3hi2C1 MET 45 HB2 -0.11 0.01 -0.00 -0.04 2.15 2.01 3hi2C1 MET 45 HB3 -0.06 0.02 -0.03 -0.04 2.03 1.91 3hi2C1 MET 45 HG2 -0.12 0.11 0.10 -0.04 2.63 2.68 3hi2C1 MET 45 HG3 -0.23 -0.05 -0.36 -0.04 2.56 1.88 3hi2C1 MET 45 HE3 -0.45 -0.01 -0.09 -0.04 2.10 1.51 3hi2C1 ASN 46 H -0.03 0.10 0.14 -0.55 8.53 8.19 3hi2C1 ASN 46 HA -0.02 0.27 0.85 -0.75 4.76 5.10 3hi2C1 ASN 46 HB2 -0.01 -0.03 0.19 -0.04 2.88 2.99 3hi2C1 ASN 46 HB3 -0.02 0.11 0.10 -0.04 2.79 2.94 3hi2C1 ASN 46 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 3hi2C1 ASN 46 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 3hi2C1 LYS 47 H -0.01 0.19 0.14 -0.55 8.42 8.20 3hi2C1 LYS 47 HA 0.00 0.12 0.37 -0.75 4.32 4.06 3hi2C1 LYS 47 HB2 -0.00 0.05 0.18 -0.04 1.87 2.05 3hi2C1 LYS 47 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.85 3hi2C1 LYS 47 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 3hi2C1 LYS 47 HG3 0.00 0.05 0.03 -0.04 1.46 1.49 3hi2C1 LYS 47 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 3hi2C1 LYS 47 HD3 0.00 -0.05 -0.27 -0.04 1.68 1.32 3hi2C1 LYS 47 HE2 0.00 0.02 -0.04 -0.04 2.99 2.92 3hi2C1 LYS 47 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3hi2C1 GLU 48 H -0.00 0.09 -0.05 -0.55 8.60 8.09 3hi2C1 GLU 48 HA -0.00 0.10 0.33 -0.75 4.29 3.95 3hi2C1 GLU 48 HB2 -0.01 0.00 0.13 -0.04 2.09 2.16 3hi2C1 GLU 48 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 3hi2C1 GLU 48 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.27 3hi2C1 GLU 48 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 3hi2C1 GLU 49 H -0.00 -0.01 -0.18 -0.55 8.60 7.86 3hi2C1 GLU 49 HA 0.02 0.05 0.43 -0.75 4.29 4.04 3hi2C1 GLU 49 HB2 -0.01 -0.11 0.16 -0.04 2.09 2.08 3hi2C1 GLU 49 HB3 0.01 0.31 0.12 -0.04 1.99 2.39 3hi2C1 GLU 49 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 3hi2C1 GLU 49 HG3 0.01 -0.13 0.05 -0.04 2.34 2.22 3hi2C1 SER 50 H 0.01 0.72 -0.12 -0.55 8.46 8.53 3hi2C1 SER 50 HA 0.07 0.01 0.40 -0.75 4.49 4.21 3hi2C1 SER 50 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3hi2C1 SER 50 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 3hi2C1 ASP 51 H 0.03 0.59 -0.05 -0.55 8.40 8.42 3hi2C1 ASP 51 HA 0.04 -0.01 0.51 -0.75 4.63 4.41 3hi2C1 ASP 51 HB2 0.01 0.17 0.20 -0.04 2.71 3.05 3hi2C1 ASP 51 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 3hi2C1 ALA 52 H 0.04 0.55 0.02 -0.55 8.40 8.46 3hi2C1 ALA 52 HA 0.01 0.00 0.45 -0.75 4.34 4.05 3hi2C1 ALA 52 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3hi2C1 PHE 53 H 0.19 0.45 -0.30 -0.55 8.34 8.13 3hi2C1 PHE 53 HA -0.01 0.03 0.39 -0.75 4.62 4.27 3hi2C1 PHE 53 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 3hi2C1 PHE 53 HB3 -0.01 0.16 0.22 -0.04 3.06 3.39 3hi2C1 PHE 53 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 3hi2C1 PHE 53 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 3hi2C1 PHE 53 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 3hi2C1 MET 54 H 0.08 0.59 0.07 -0.55 8.47 8.66 3hi2C1 MET 54 HA -0.30 0.01 0.47 -0.75 4.52 3.94 3hi2C1 MET 54 HB2 0.01 0.06 0.15 -0.04 2.15 2.34 3hi2C1 MET 54 HB3 -0.03 -0.04 0.04 -0.04 2.03 1.96 3hi2C1 MET 54 HG2 0.19 0.13 0.07 -0.04 2.63 2.97 3hi2C1 MET 54 HG3 0.07 -0.03 0.01 -0.04 2.56 2.55 3hi2C1 MET 54 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 3hi2C1 ALA 55 H -0.04 0.65 -0.16 -0.55 8.40 8.30 3hi2C1 ALA 55 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 3hi2C1 ALA 55 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 3hi2C1 GLN 56 H -0.12 0.49 -0.14 -0.55 8.47 8.15 3hi2C1 GLN 56 HA -0.07 0.01 0.50 -0.75 4.36 4.04 3hi2C1 GLN 56 HB2 -0.18 0.13 0.17 -0.04 2.15 2.24 3hi2C1 GLN 56 HB3 -0.10 -0.07 0.08 -0.04 2.02 1.88 3hi2C1 GLN 56 HG2 -0.03 -0.08 0.05 -0.04 2.40 2.30 3hi2C1 GLN 56 HG3 -0.03 0.31 0.15 -0.04 2.39 2.78 3hi2C1 GLN 56 HE21 0.00 0.02 0.10 -0.04 6.97 7.06 3hi2C1 GLN 56 HE22 -0.03 -0.05 0.08 -0.04 7.69 7.65 3hi2C1 VAL 57 H -0.40 0.49 -0.06 -0.55 8.24 7.72 3hi2C1 VAL 57 HA -0.45 0.03 0.40 -0.75 4.13 3.35 3hi2C1 VAL 57 HB -0.43 0.07 0.15 -0.04 2.12 1.87 3hi2C1 VAL 57 HG13 -0.31 -0.02 -0.09 -0.04 0.97 0.52 3hi2C1 VAL 57 HG23 -1.02 0.02 0.02 -0.04 0.95 -0.07 3hi2C1 LYS 58 H -0.13 0.49 -0.27 -0.55 8.42 7.96 3hi2C1 LYS 58 HA -0.04 0.02 0.47 -0.75 4.32 4.02 3hi2C1 LYS 58 HB2 -0.05 0.11 0.13 -0.04 1.87 2.02 3hi2C1 LYS 58 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 3hi2C1 LYS 58 HG2 -0.07 0.13 0.04 -0.04 1.46 1.51 3hi2C1 LYS 58 HG3 -0.04 -0.06 -0.02 -0.04 1.46 1.31 3hi2C1 LYS 58 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 3hi2C1 LYS 58 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 3hi2C1 LYS 58 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3hi2C1 LYS 58 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 3hi2C1 ALA 59 H -0.04 0.54 -0.06 -0.55 8.40 8.30 3hi2C1 ALA 59 HA -0.00 -0.01 0.47 -0.75 4.34 4.05 3hi2C1 ALA 59 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 3hi2C1 PHE 60 H 0.12 0.55 -0.08 -0.55 8.34 8.37 3hi2C1 PHE 60 HA -0.01 0.01 0.36 -0.75 4.62 4.22 3hi2C1 PHE 60 HB2 -0.03 0.01 0.09 -0.04 3.15 3.17 3hi2C1 PHE 60 HB3 -0.05 0.07 0.15 -0.04 3.06 3.19 3hi2C1 PHE 60 HD2 0.18 -0.03 0.00 -0.04 7.28 7.39 3hi2C1 PHE 60 HE2 0.08 0.00 0.04 -0.04 7.38 7.46 3hi2C1 PHE 60 HZ 0.04 0.03 0.07 -0.04 7.32 7.42 3hi2C1 ARG 61 H 0.06 0.56 -0.02 -0.55 8.46 8.51 3hi2C1 ARG 61 HA -0.23 -0.02 0.37 -0.75 4.34 3.71 3hi2C1 ARG 61 HB2 -0.01 0.06 0.19 -0.04 1.90 2.10 3hi2C1 ARG 61 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.68 3hi2C1 ARG 61 HG2 0.09 -0.05 0.07 -0.04 1.67 1.74 3hi2C1 ARG 61 HG3 0.17 0.13 0.15 -0.04 1.67 2.08 3hi2C1 ARG 61 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 3hi2C1 ARG 61 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 3hi2C1 ALA 62 H -0.05 0.61 -0.23 -0.55 8.40 8.18 3hi2C1 ALA 62 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 3hi2C1 ALA 62 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3hi2C1 SER 63 H -0.08 0.48 -0.09 -0.55 8.46 8.22 3hi2C1 SER 63 HA -0.05 -0.01 0.59 -0.75 4.49 4.27 3hi2C1 SER 63 HB2 0.01 -0.08 0.10 -0.04 3.95 3.93 3hi2C1 SER 63 HB3 -0.04 0.18 0.23 -0.04 3.93 4.25 3hi2C1 VAL 64 H -0.32 0.41 -0.12 -0.55 8.24 7.67 3hi2C1 VAL 64 HA -0.18 0.06 0.61 -0.75 4.13 3.86 3hi2C1 VAL 64 HB -0.40 0.04 0.11 -0.04 2.12 1.84 3hi2C1 VAL 64 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.66 3hi2C1 VAL 64 HG23 -0.80 -0.01 -0.03 -0.04 0.95 0.07 3hi2C1 ASN 65 H -0.12 0.58 -0.05 -0.55 8.53 8.40 3hi2C1 ASN 65 HA -0.06 0.04 0.37 -0.75 4.76 4.35 3hi2C1 ASN 65 HB2 -0.05 0.10 0.12 -0.04 2.88 3.01 3hi2C1 ASN 65 HB3 -0.04 -0.07 0.07 -0.04 2.79 2.71 3hi2C1 ASN 65 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 3hi2C1 ASN 65 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59