============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 99.469 56.296 72.704 -99.200 -91.000 HIS 4 0.900 92.212 62.736 64.162 -99.200 -91.000 TYR 18 0.840 112.259 65.408 44.894 -99.200 -91.000 PHE 33 1.000 116.749 65.361 42.614 -99.200 -91.000 TYR 37 0.840 116.795 61.065 46.667 -99.200 -91.000 PHE 38 1.000 111.720 59.412 45.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r2aA4 HIS 1 HA -0.00 0.00 0.20 -0.75 4.63 4.08 1r2aA4 HIS 1 HB2 0.00 0.00 0.06 -0.04 3.26 3.29 1r2aA4 HIS 1 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.13 1r2aA4 HIS 1 HD2 -0.00 -0.00 0.03 -0.04 6.97 6.95 1r2aA4 HIS 1 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 1r2aA4 MET 2 H 0.11 0.15 0.05 -0.55 8.47 8.24 1r2aA4 MET 2 HA 0.02 0.14 0.62 -0.75 4.52 4.55 1r2aA4 MET 2 HB2 0.06 0.02 -0.33 -0.04 2.15 1.86 1r2aA4 MET 2 HB3 0.07 -0.01 0.06 -0.04 2.03 2.10 1r2aA4 MET 2 HG2 0.03 -0.02 0.19 -0.04 2.63 2.79 1r2aA4 MET 2 HG3 0.01 0.04 0.10 -0.04 2.56 2.66 1r2aA4 MET 2 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 1r2aA4 GLY 3 H 0.07 0.21 -0.02 -0.55 8.43 8.15 1r2aA4 GLY 3 HA2 0.05 0.21 0.85 -0.51 4.01 4.61 1r2aA4 GLY 3 HA3 0.06 0.00 0.39 -0.51 4.01 3.96 1r2aA4 HIS 4 H 0.10 0.39 -0.24 -0.55 8.41 8.11 1r2aA4 HIS 4 HA 0.00 0.14 0.66 -0.75 4.63 4.67 1r2aA4 HIS 4 HB2 0.00 -0.01 -0.44 -0.04 3.26 2.77 1r2aA4 HIS 4 HB3 -0.00 -0.03 -0.15 -0.04 3.20 2.97 1r2aA4 HIS 4 HD2 0.00 0.10 0.05 -0.04 6.97 7.08 1r2aA4 HIS 4 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1r2aA4 ILE 5 H -0.49 0.16 0.04 -0.55 8.25 7.40 1r2aA4 ILE 5 HA -0.03 0.21 0.75 -0.75 4.18 4.36 1r2aA4 ILE 5 HB -0.10 -0.00 0.05 -0.04 1.89 1.79 1r2aA4 ILE 5 HG12 -0.05 -0.03 0.09 -0.04 1.49 1.46 1r2aA4 ILE 5 HG13 -0.03 0.07 0.08 -0.04 1.21 1.28 1r2aA4 ILE 5 HG23 -0.18 -0.00 0.07 -0.04 0.93 0.78 1r2aA4 ILE 5 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 1r2aA4 GLN 6 H 0.09 0.24 -0.40 -0.55 8.47 7.86 1r2aA4 GLN 6 HA 0.07 0.17 0.76 -0.75 4.36 4.60 1r2aA4 GLN 6 HB2 0.25 -0.07 -0.10 -0.04 2.15 2.18 1r2aA4 GLN 6 HB3 0.07 0.13 -0.05 -0.04 2.02 2.12 1r2aA4 GLN 6 HG2 0.07 -0.03 0.11 -0.04 2.40 2.52 1r2aA4 GLN 6 HG3 0.17 -0.01 -0.04 -0.04 2.39 2.46 1r2aA4 GLN 6 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.81 1r2aA4 GLN 6 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.60 1r2aA4 ILE 7 H 0.03 0.08 0.12 -0.55 8.25 7.93 1r2aA4 ILE 7 HA 0.01 0.19 0.72 -0.75 4.18 4.34 1r2aA4 ILE 7 HB 0.01 -0.07 0.14 -0.04 1.89 1.93 1r2aA4 ILE 7 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1r2aA4 ILE 7 HG13 0.01 0.06 -0.01 -0.04 1.21 1.23 1r2aA4 ILE 7 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1r2aA4 ILE 7 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 1r2aA4 PRO 8 HA 0.00 0.11 0.46 -0.51 4.44 4.50 1r2aA4 PRO 8 HB2 -0.00 0.11 0.06 -0.04 2.28 2.40 1r2aA4 PRO 8 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 1r2aA4 PRO 8 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1r2aA4 PRO 8 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1r2aA4 PRO 8 HD2 0.00 0.02 0.25 -0.04 3.68 3.91 1r2aA4 PRO 8 HD3 0.00 0.25 0.25 -0.04 3.65 4.12 1r2aA4 PRO 9 HA 0.00 0.03 0.46 -0.51 4.44 4.43 1r2aA4 PRO 9 HB2 -0.00 -0.00 0.09 -0.04 2.28 2.33 1r2aA4 PRO 9 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1r2aA4 PRO 9 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 1r2aA4 PRO 9 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1r2aA4 PRO 9 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 1r2aA4 PRO 9 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 1r2aA4 GLY 10 H 0.01 0.10 0.14 -0.55 8.43 8.13 1r2aA4 GLY 10 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1r2aA4 GLY 10 HA3 0.00 0.30 0.70 -0.51 4.01 4.50 1r2aA4 LEU 11 H 0.00 0.42 -0.64 -0.55 8.37 7.61 1r2aA4 LEU 11 HA 0.00 0.12 0.46 -0.75 4.35 4.18 1r2aA4 LEU 11 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 1r2aA4 LEU 11 HB3 0.00 0.09 0.05 -0.04 1.64 1.74 1r2aA4 LEU 11 HG -0.00 -0.09 -0.04 -0.04 1.64 1.47 1r2aA4 LEU 11 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1r2aA4 LEU 11 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1r2aA4 THR 12 H 0.02 0.07 -0.16 -0.55 8.28 7.65 1r2aA4 THR 12 HA 0.03 0.12 0.46 -0.75 4.39 4.25 1r2aA4 THR 12 HB 0.02 -0.09 0.09 -0.04 4.32 4.30 1r2aA4 THR 12 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 1r2aA4 GLU 13 H 0.03 0.02 -0.21 -0.55 8.60 7.89 1r2aA4 GLU 13 HA 0.04 0.06 0.31 -0.75 4.29 3.95 1r2aA4 GLU 13 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1r2aA4 GLU 13 HB3 0.04 0.10 -0.05 -0.04 1.99 2.04 1r2aA4 GLU 13 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1r2aA4 GLU 13 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1r2aA4 LEU 14 H 0.05 0.21 -0.52 -0.55 8.37 7.56 1r2aA4 LEU 14 HA 0.14 0.07 0.44 -0.75 4.35 4.25 1r2aA4 LEU 14 HB2 0.06 0.09 0.13 -0.04 1.64 1.87 1r2aA4 LEU 14 HB3 0.07 0.06 0.11 -0.04 1.64 1.83 1r2aA4 LEU 14 HG 0.30 -0.04 0.00 -0.04 1.64 1.86 1r2aA4 LEU 14 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 1r2aA4 LEU 14 HD23 -0.03 0.00 0.00 -0.04 0.89 0.83 1r2aA4 LEU 15 H 0.08 0.39 -0.02 -0.55 8.37 8.27 1r2aA4 LEU 15 HA 0.15 0.02 0.45 -0.75 4.35 4.21 1r2aA4 LEU 15 HB2 0.06 0.01 0.22 -0.04 1.64 1.90 1r2aA4 LEU 15 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 1r2aA4 LEU 15 HG 0.04 0.19 0.19 -0.04 1.64 2.01 1r2aA4 LEU 15 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1r2aA4 LEU 15 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1r2aA4 GLN 16 H 0.08 0.74 -0.00 -0.55 8.47 8.74 1r2aA4 GLN 16 HA 0.07 -0.01 0.33 -0.75 4.36 4.01 1r2aA4 GLN 16 HB2 0.05 0.22 0.07 -0.04 2.15 2.45 1r2aA4 GLN 16 HB3 0.05 0.04 -0.07 -0.04 2.02 2.00 1r2aA4 GLN 16 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 1r2aA4 GLN 16 HG3 0.04 -0.02 0.02 -0.04 2.39 2.38 1r2aA4 GLN 16 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1r2aA4 GLN 16 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 1r2aA4 GLY 17 H 0.11 0.35 -0.61 -0.55 8.43 7.73 1r2aA4 GLY 17 HA2 0.07 -0.01 0.39 -0.51 4.01 3.95 1r2aA4 GLY 17 HA3 0.12 0.12 0.34 -0.51 4.01 4.08 1r2aA4 TYR 18 H 0.25 0.45 -0.05 -0.55 8.29 8.39 1r2aA4 TYR 18 HA -0.05 -0.05 0.40 -0.75 4.56 4.10 1r2aA4 TYR 18 HB2 0.10 0.10 0.24 -0.04 3.06 3.45 1r2aA4 TYR 18 HB3 0.07 0.06 0.07 -0.04 2.98 3.14 1r2aA4 TYR 18 HD2 -0.11 0.02 0.02 -0.04 7.15 7.04 1r2aA4 TYR 18 HE2 -0.45 -0.01 -0.04 -0.04 6.85 6.31 1r2aA4 THR 19 H 0.14 0.38 -0.48 -0.55 8.28 7.77 1r2aA4 THR 19 HA -0.01 -0.02 0.40 -0.75 4.39 4.01 1r2aA4 THR 19 HB 0.04 0.23 0.14 -0.04 4.32 4.68 1r2aA4 THR 19 HG23 0.02 -0.02 0.01 -0.04 1.22 1.18 1r2aA4 VAL 20 H 0.02 0.54 -0.09 -0.55 8.24 8.16 1r2aA4 VAL 20 HA -0.02 0.06 0.54 -0.75 4.13 3.95 1r2aA4 VAL 20 HB 0.01 0.10 0.18 -0.04 2.12 2.38 1r2aA4 VAL 20 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1r2aA4 VAL 20 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1r2aA4 GLU 21 H -0.05 0.48 -0.10 -0.55 8.60 8.38 1r2aA4 GLU 21 HA -0.08 0.09 0.59 -0.75 4.29 4.13 1r2aA4 GLU 21 HB2 -0.06 -0.02 0.14 -0.04 2.09 2.11 1r2aA4 GLU 21 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 1r2aA4 GLU 21 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1r2aA4 GLU 21 HG3 -0.05 -0.01 -0.21 -0.04 2.34 2.02 1r2aA4 VAL 22 H -0.23 0.58 0.14 -0.55 8.24 8.18 1r2aA4 VAL 22 HA -0.43 -0.01 0.38 -0.75 4.13 3.32 1r2aA4 VAL 22 HB -0.23 0.09 0.10 -0.04 2.12 2.03 1r2aA4 VAL 22 HG13 -0.23 -0.02 -0.02 -0.04 0.97 0.67 1r2aA4 VAL 22 HG23 -0.63 -0.04 0.09 -0.04 0.95 0.33 1r2aA4 LEU 23 H -0.12 0.21 -0.62 -0.55 8.37 7.29 1r2aA4 LEU 23 HA -0.09 0.04 0.44 -0.75 4.35 3.99 1r2aA4 LEU 23 HB2 -0.06 0.05 0.15 -0.04 1.64 1.75 1r2aA4 LEU 23 HB3 -0.06 0.04 0.11 -0.04 1.64 1.69 1r2aA4 LEU 23 HG -0.04 0.02 -0.14 -0.04 1.64 1.44 1r2aA4 LEU 23 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.89 1r2aA4 LEU 23 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1r2aA4 ARG 24 H -0.10 0.18 -0.36 -0.55 8.46 7.63 1r2aA4 ARG 24 HA -0.06 0.10 0.70 -0.75 4.34 4.33 1r2aA4 ARG 24 HB2 -0.06 0.35 0.28 -0.04 1.90 2.44 1r2aA4 ARG 24 HB3 -0.06 -0.06 0.07 -0.04 1.80 1.71 1r2aA4 ARG 24 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 1r2aA4 ARG 24 HG3 -0.04 -0.01 0.06 -0.04 1.67 1.63 1r2aA4 ARG 24 HD2 -0.04 0.05 -0.11 -0.04 3.22 3.09 1r2aA4 ARG 24 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 1r2aA4 GLN 25 H -0.14 0.66 0.24 -0.55 8.47 8.68 1r2aA4 GLN 25 HA -0.11 0.03 0.43 -0.75 4.36 3.95 1r2aA4 GLN 25 HB2 -0.13 -0.07 0.06 -0.04 2.15 1.98 1r2aA4 GLN 25 HB3 -0.27 0.07 -0.01 -0.04 2.02 1.77 1r2aA4 GLN 25 HG2 -0.45 -0.07 -0.26 -0.04 2.40 1.58 1r2aA4 GLN 25 HG3 -0.19 0.07 -0.17 -0.04 2.39 2.06 1r2aA4 GLN 25 HE21 -0.07 0.05 -0.01 -0.04 6.97 6.91 1r2aA4 GLN 25 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1r2aA4 GLN 26 H -0.22 0.13 -0.27 -0.55 8.47 7.57 1r2aA4 GLN 26 HA -0.19 0.13 0.37 -0.75 4.36 3.91 1r2aA4 GLN 26 HB2 -0.11 0.06 -0.73 -0.04 2.15 1.33 1r2aA4 GLN 26 HB3 -0.11 -0.07 0.20 -0.04 2.02 2.01 1r2aA4 GLN 26 HG2 -0.11 -0.01 0.04 -0.04 2.40 2.28 1r2aA4 GLN 26 HG3 -0.09 0.08 -0.06 -0.04 2.39 2.28 1r2aA4 GLN 26 HE21 -0.06 0.07 -0.03 -0.04 6.97 6.91 1r2aA4 GLN 26 HE22 -0.05 -0.09 -0.00 -0.04 7.69 7.51 1r2aA4 PRO 27 HA -0.23 0.15 0.35 -0.51 4.44 4.20 1r2aA4 PRO 27 HB2 -0.31 -0.06 0.01 -0.04 2.28 1.88 1r2aA4 PRO 27 HB3 -0.73 0.02 0.03 -0.04 2.02 1.29 1r2aA4 PRO 27 HG2 -0.43 -0.04 -0.17 -0.04 2.03 1.35 1r2aA4 PRO 27 HG3 -1.64 -0.02 -0.03 -0.04 2.03 0.30 1r2aA4 PRO 27 HD2 -0.37 0.13 0.17 -0.04 3.68 3.57 1r2aA4 PRO 27 HD3 -0.61 0.04 -0.03 -0.04 3.65 3.02 1r2aA4 PRO 28 HA -0.05 0.16 0.44 -0.51 4.44 4.48 1r2aA4 PRO 28 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1r2aA4 PRO 28 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1r2aA4 PRO 28 HG2 0.00 -0.08 0.11 -0.04 2.03 2.03 1r2aA4 PRO 28 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1r2aA4 PRO 28 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 1r2aA4 PRO 28 HD3 -0.08 0.22 0.19 -0.04 3.65 3.93 1r2aA4 ASP 29 H -0.02 0.18 -0.04 -0.55 8.40 7.97 1r2aA4 ASP 29 HA 0.01 0.23 0.73 -0.75 4.63 4.85 1r2aA4 ASP 29 HB2 0.03 0.10 -0.27 -0.04 2.71 2.53 1r2aA4 ASP 29 HB3 0.07 -0.18 -0.03 -0.04 2.70 2.52 1r2aA4 LEU 30 H 0.07 0.21 0.13 -0.55 8.37 8.24 1r2aA4 LEU 30 HA 0.28 0.17 0.58 -0.75 4.35 4.63 1r2aA4 LEU 30 HB2 0.15 -0.03 0.13 -0.04 1.64 1.86 1r2aA4 LEU 30 HB3 0.30 0.05 0.05 -0.04 1.64 2.00 1r2aA4 LEU 30 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 1r2aA4 LEU 30 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1r2aA4 LEU 30 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 1r2aA4 VAL 31 H 0.12 0.11 0.05 -0.55 8.24 7.97 1r2aA4 VAL 31 HA 0.12 0.12 0.36 -0.75 4.13 3.97 1r2aA4 VAL 31 HB 0.08 -0.12 0.14 -0.04 2.12 2.18 1r2aA4 VAL 31 HG13 0.06 0.03 -0.07 -0.04 0.97 0.96 1r2aA4 VAL 31 HG23 0.07 0.02 0.09 -0.04 0.95 1.09 1r2aA4 ASP 32 H 0.11 0.09 -0.17 -0.55 8.40 7.88 1r2aA4 ASP 32 HA 0.08 0.08 0.36 -0.75 4.63 4.40 1r2aA4 ASP 32 HB2 0.08 -0.03 0.07 -0.04 2.71 2.79 1r2aA4 ASP 32 HB3 0.11 0.07 -0.04 -0.04 2.70 2.80 1r2aA4 PHE 33 H 0.27 0.13 -0.53 -0.55 8.34 7.65 1r2aA4 PHE 33 HA 0.06 0.03 0.41 -0.75 4.62 4.36 1r2aA4 PHE 33 HB2 0.01 0.12 0.21 -0.04 3.15 3.45 1r2aA4 PHE 33 HB3 0.10 -0.03 0.32 -0.04 3.06 3.40 1r2aA4 PHE 33 HD2 -0.15 -0.02 0.02 -0.04 7.28 7.09 1r2aA4 PHE 33 HE2 -0.41 0.00 -0.02 -0.04 7.38 6.91 1r2aA4 PHE 33 HZ -0.39 -0.00 -0.06 -0.04 7.32 6.83 1r2aA4 ALA 34 H 0.29 1.02 0.06 -0.55 8.40 9.23 1r2aA4 ALA 34 HA -0.34 -0.03 0.41 -0.75 4.34 3.63 1r2aA4 ALA 34 HB3 0.06 0.05 0.12 -0.04 1.41 1.59 1r2aA4 VAL 35 H 0.08 0.41 -0.45 -0.55 8.24 7.73 1r2aA4 VAL 35 HA 0.10 0.02 0.51 -0.75 4.13 4.00 1r2aA4 VAL 35 HB 0.06 0.12 0.22 -0.04 2.12 2.48 1r2aA4 VAL 35 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 1r2aA4 VAL 35 HG23 0.06 -0.01 -0.00 -0.04 0.95 0.96 1r2aA4 GLU 36 H 0.04 0.71 0.12 -0.55 8.60 8.93 1r2aA4 GLU 36 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 1r2aA4 GLU 36 HB2 0.08 0.06 0.16 -0.04 2.09 2.35 1r2aA4 GLU 36 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 1r2aA4 GLU 36 HG2 0.06 -0.09 0.11 -0.04 2.34 2.38 1r2aA4 GLU 36 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.37 1r2aA4 TYR 37 H -0.12 0.55 -0.37 -0.55 8.29 7.80 1r2aA4 TYR 37 HA -0.22 0.07 0.49 -0.75 4.56 4.14 1r2aA4 TYR 37 HB2 -0.92 0.04 0.06 -0.04 3.06 2.20 1r2aA4 TYR 37 HB3 -0.84 -0.02 0.18 -0.04 2.98 2.27 1r2aA4 TYR 37 HD2 -0.83 0.01 0.00 -0.04 7.15 6.29 1r2aA4 TYR 37 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.64 1r2aA4 PHE 38 H -0.33 0.48 0.09 -0.55 8.34 8.03 1r2aA4 PHE 38 HA -0.33 0.01 0.40 -0.75 4.62 3.95 1r2aA4 PHE 38 HB2 -0.10 0.18 0.27 -0.04 3.15 3.45 1r2aA4 PHE 38 HB3 -0.12 -0.04 0.04 -0.04 3.06 2.91 1r2aA4 PHE 38 HD2 -0.18 0.06 0.07 -0.04 7.28 7.20 1r2aA4 PHE 38 HE2 -0.22 -0.03 0.02 -0.04 7.38 7.12 1r2aA4 PHE 38 HZ -0.16 -0.01 -0.01 -0.04 7.32 7.09 1r2aA4 THR 39 H 0.05 0.56 -0.13 -0.55 8.28 8.20 1r2aA4 THR 39 HA 0.01 -0.01 0.39 -0.75 4.39 4.03 1r2aA4 THR 39 HB 0.01 0.08 0.14 -0.04 4.32 4.51 1r2aA4 THR 39 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1r2aA4 ARG 40 H -0.05 0.39 -0.34 -0.55 8.46 7.91 1r2aA4 ARG 40 HA -0.02 0.01 0.48 -0.75 4.34 4.05 1r2aA4 ARG 40 HB2 -0.01 0.22 0.25 -0.04 1.90 2.31 1r2aA4 ARG 40 HB3 -0.06 0.06 0.11 -0.04 1.80 1.87 1r2aA4 ARG 40 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 1r2aA4 ARG 40 HG3 -0.01 -0.05 0.14 -0.04 1.67 1.71 1r2aA4 ARG 40 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 1r2aA4 ARG 40 HD3 0.03 -0.02 0.03 -0.04 3.22 3.23 1r2aA4 LEU 41 H -0.14 0.41 -0.41 -0.55 8.37 7.68 1r2aA4 LEU 41 HA -0.12 0.03 0.53 -0.75 4.35 4.03 1r2aA4 LEU 41 HB2 -0.40 0.23 0.16 -0.04 1.64 1.60 1r2aA4 LEU 41 HB3 -0.10 0.02 0.05 -0.04 1.64 1.57 1r2aA4 LEU 41 HG -0.22 -0.00 0.07 -0.04 1.64 1.44 1r2aA4 LEU 41 HD13 -0.45 -0.01 -0.03 -0.04 0.93 0.40 1r2aA4 LEU 41 HD23 -0.06 -0.03 0.07 -0.04 0.89 0.83 1r2aA4 ARG 42 H -0.04 0.44 -0.30 -0.55 8.46 8.01 1r2aA4 ARG 42 HA -0.03 0.03 0.52 -0.75 4.34 4.11 1r2aA4 ARG 42 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1r2aA4 ARG 42 HB3 -0.02 0.24 0.18 -0.04 1.80 2.16 1r2aA4 ARG 42 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 1r2aA4 ARG 42 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.61 1r2aA4 ARG 42 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 1r2aA4 ARG 42 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1r2aA4 GLU 43 H -0.03 0.25 -0.34 -0.55 8.60 7.94 1r2aA4 GLU 43 HA -0.01 0.04 0.47 -0.75 4.29 4.03 1r2aA4 GLU 43 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 1r2aA4 GLU 43 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1r2aA4 GLU 43 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1r2aA4 GLU 43 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 1r2aA4 ALA 44 H -0.03 0.11 -0.46 -0.55 8.40 7.48 1r2aA4 ALA 44 HA -0.01 0.13 0.59 -0.75 4.34 4.29 1r2aA4 ALA 44 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1r2aA4 ARG 45 H -0.02 0.32 0.05 -0.55 8.46 8.26 1r2aA4 ARG 45 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 1r2aA4 ARG 45 HB2 -0.02 0.05 0.18 -0.04 1.90 2.06 1r2aA4 ARG 45 HB3 -0.02 0.03 0.04 -0.04 1.80 1.80 1r2aA4 ARG 45 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1r2aA4 ARG 45 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1r2aA4 ARG 45 HD2 -0.01 0.01 0.07 -0.04 3.22 3.25 1r2aA4 ARG 45 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1r2aA4 ARG 46 H -0.01 0.11 -0.96 -0.55 8.46 7.05 1r2aA4 ARG 46 HA -0.01 0.15 0.54 -0.75 4.34 4.26 1r2aA4 ARG 46 HB2 -0.01 0.06 -0.10 -0.04 1.90 1.80 1r2aA4 ARG 46 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1r2aA4 ARG 46 HG2 -0.01 0.23 -0.41 -0.04 1.67 1.43 1r2aA4 ARG 46 HG3 -0.01 -0.07 -0.10 -0.04 1.67 1.44 1r2aA4 ARG 46 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 1r2aA4 ARG 46 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.19