============================================================================= 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 -145.754-204.087 -33.651 -99.200 -91.000 HIS 4 0.900 -140.935-199.299 -25.651 -99.200 -91.000 TYR 18 0.840 -144.779-167.759 -26.936 -99.200 -91.000 PHE 33 1.000 -146.963-163.516 -24.502 -99.200 -91.000 TYR 37 0.840 -149.903-169.175 -24.315 -99.200 -91.000 PHE 38 1.000 -145.696-172.780 -23.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2drnA7 HIS 1 HA -0.03 -0.05 0.17 -0.75 4.63 3.97 2drnA7 HIS 1 HB2 -0.02 -0.00 0.02 -0.04 3.26 3.22 2drnA7 HIS 1 HB3 -0.05 -0.07 -0.06 -0.04 3.20 2.98 2drnA7 HIS 1 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2drnA7 HIS 1 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 2drnA7 MET 2 H 0.02 0.12 -0.06 -0.55 8.47 8.00 2drnA7 MET 2 HA -0.00 0.07 0.60 -0.75 4.52 4.44 2drnA7 MET 2 HB2 -0.01 0.06 -0.40 -0.04 2.15 1.76 2drnA7 MET 2 HB3 -0.02 -0.01 0.15 -0.04 2.03 2.11 2drnA7 MET 2 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2drnA7 MET 2 HG3 0.00 -0.03 -0.01 -0.04 2.56 2.48 2drnA7 MET 2 HE3 0.01 -0.04 -0.02 -0.04 2.10 2.02 2drnA7 GLY 3 H -0.15 0.06 0.07 -0.55 8.43 7.86 2drnA7 GLY 3 HA2 -0.08 0.23 0.91 -0.51 4.01 4.56 2drnA7 GLY 3 HA3 -0.25 -0.02 0.31 -0.51 4.01 3.53 2drnA7 HIS 4 H -0.18 -0.11 0.04 -0.55 8.41 7.62 2drnA7 HIS 4 HA 0.01 0.20 0.71 -0.75 4.63 4.79 2drnA7 HIS 4 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 2drnA7 HIS 4 HB3 0.00 -0.04 0.19 -0.04 3.20 3.30 2drnA7 HIS 4 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 2drnA7 HIS 4 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 2drnA7 ILE 5 H 0.12 0.13 0.14 -0.55 8.25 8.10 2drnA7 ILE 5 HA 0.04 0.19 0.87 -0.75 4.18 4.53 2drnA7 ILE 5 HB 0.03 -0.04 0.12 -0.04 1.89 1.95 2drnA7 ILE 5 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 2drnA7 ILE 5 HG13 0.04 0.13 -0.26 -0.04 1.21 1.08 2drnA7 ILE 5 HG23 0.02 0.03 -0.05 -0.04 0.93 0.88 2drnA7 ILE 5 HD13 0.05 -0.06 -0.04 -0.04 0.88 0.80 2drnA7 GLN 6 H 0.03 0.17 0.04 -0.55 8.47 8.16 2drnA7 GLN 6 HA 0.03 0.19 0.82 -0.75 4.36 4.64 2drnA7 GLN 6 HB2 0.03 0.00 -0.10 -0.04 2.15 2.04 2drnA7 GLN 6 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 2drnA7 GLN 6 HG2 0.03 0.04 0.10 -0.04 2.40 2.53 2drnA7 GLN 6 HG3 0.03 0.02 -0.06 -0.04 2.39 2.34 2drnA7 GLN 6 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 2drnA7 GLN 6 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2drnA7 ILE 7 H 0.02 0.09 0.10 -0.55 8.25 7.90 2drnA7 ILE 7 HA 0.01 0.08 0.41 -0.75 4.18 3.93 2drnA7 ILE 7 HB 0.01 -0.03 0.18 -0.04 1.89 2.00 2drnA7 ILE 7 HG12 0.01 -0.00 0.04 -0.04 1.49 1.50 2drnA7 ILE 7 HG13 0.01 0.04 0.05 -0.04 1.21 1.26 2drnA7 ILE 7 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 2drnA7 ILE 7 HD13 0.01 -0.02 0.08 -0.04 0.88 0.91 2drnA7 PRO 8 HA 0.01 0.10 0.48 -0.51 4.44 4.52 2drnA7 PRO 8 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2drnA7 PRO 8 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2drnA7 PRO 8 HG2 0.00 -0.06 0.14 -0.04 2.03 2.08 2drnA7 PRO 8 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2drnA7 PRO 8 HD2 0.01 -0.02 0.24 -0.04 3.68 3.86 2drnA7 PRO 8 HD3 0.01 0.34 0.30 -0.04 3.65 4.25 2drnA7 PRO 9 HA 0.02 0.04 0.51 -0.51 4.44 4.50 2drnA7 PRO 9 HB2 0.01 -0.02 0.06 -0.04 2.28 2.30 2drnA7 PRO 9 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2drnA7 PRO 9 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2drnA7 PRO 9 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2drnA7 PRO 9 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2drnA7 PRO 9 HD3 0.01 0.27 0.28 -0.04 3.65 4.18 2drnA7 GLY 10 H 0.02 0.11 0.17 -0.55 8.43 8.18 2drnA7 GLY 10 HA2 0.03 -0.00 0.37 -0.51 4.01 3.90 2drnA7 GLY 10 HA3 0.03 0.33 0.77 -0.51 4.01 4.63 2drnA7 LEU 11 H 0.03 0.26 -0.29 -0.55 8.37 7.82 2drnA7 LEU 11 HA 0.06 0.11 0.34 -0.75 4.35 4.10 2drnA7 LEU 11 HB2 0.03 0.20 0.09 -0.04 1.64 1.92 2drnA7 LEU 11 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 2drnA7 LEU 11 HG 0.06 -0.12 -0.02 -0.04 1.64 1.52 2drnA7 LEU 11 HD13 0.03 0.02 0.03 -0.04 0.93 0.98 2drnA7 LEU 11 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2drnA7 THR 12 H 0.04 0.04 -0.33 -0.55 8.28 7.47 2drnA7 THR 12 HA 0.05 0.04 0.38 -0.75 4.39 4.12 2drnA7 THR 12 HB 0.03 -0.05 0.09 -0.04 4.32 4.36 2drnA7 THR 12 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2drnA7 GLU 13 H 0.05 0.14 -0.12 -0.55 8.60 8.12 2drnA7 GLU 13 HA 0.05 0.01 0.34 -0.75 4.29 3.94 2drnA7 GLU 13 HB2 0.04 -0.07 0.13 -0.04 2.09 2.16 2drnA7 GLU 13 HB3 0.05 0.13 0.02 -0.04 1.99 2.14 2drnA7 GLU 13 HG2 0.05 0.04 -0.00 -0.04 2.34 2.39 2drnA7 GLU 13 HG3 0.04 -0.03 0.08 -0.04 2.34 2.39 2drnA7 LEU 14 H 0.08 0.21 -0.63 -0.55 8.37 7.49 2drnA7 LEU 14 HA 0.13 0.08 0.48 -0.75 4.35 4.29 2drnA7 LEU 14 HB2 0.11 0.04 0.08 -0.04 1.64 1.83 2drnA7 LEU 14 HB3 0.15 -0.01 0.16 -0.04 1.64 1.90 2drnA7 LEU 14 HG 0.41 -0.01 -0.01 -0.04 1.64 1.99 2drnA7 LEU 14 HD13 0.14 0.01 -0.04 -0.04 0.93 1.00 2drnA7 LEU 14 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.97 2drnA7 LEU 15 H 0.12 0.69 0.18 -0.55 8.37 8.81 2drnA7 LEU 15 HA 0.21 0.06 0.49 -0.75 4.35 4.36 2drnA7 LEU 15 HB2 0.10 0.08 0.21 -0.04 1.64 1.99 2drnA7 LEU 15 HB3 0.11 -0.01 0.02 -0.04 1.64 1.72 2drnA7 LEU 15 HG 0.14 0.00 0.04 -0.04 1.64 1.78 2drnA7 LEU 15 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 2drnA7 LEU 15 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.91 2drnA7 GLN 16 H 0.09 0.40 0.15 -0.55 8.47 8.56 2drnA7 GLN 16 HA 0.06 0.00 0.36 -0.75 4.36 4.03 2drnA7 GLN 16 HB2 0.05 0.09 0.18 -0.04 2.15 2.43 2drnA7 GLN 16 HB3 0.05 0.01 -0.05 -0.04 2.02 1.99 2drnA7 GLN 16 HG2 0.03 -0.02 0.05 -0.04 2.40 2.42 2drnA7 GLN 16 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 2drnA7 GLN 16 HE21 0.02 0.01 -0.08 -0.04 6.97 6.88 2drnA7 GLN 16 HE22 0.02 0.01 -0.19 -0.04 7.69 7.49 2drnA7 GLY 17 H 0.09 0.30 -0.48 -0.55 8.43 7.79 2drnA7 GLY 17 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 2drnA7 GLY 17 HA3 0.08 0.24 0.31 -0.51 4.01 4.14 2drnA7 TYR 18 H 0.19 0.42 -0.42 -0.55 8.29 7.93 2drnA7 TYR 18 HA -0.22 -0.02 0.44 -0.75 4.56 4.00 2drnA7 TYR 18 HB2 0.03 0.16 0.25 -0.04 3.06 3.46 2drnA7 TYR 18 HB3 0.05 0.14 0.17 -0.04 2.98 3.30 2drnA7 TYR 18 HD2 -0.13 0.01 0.03 -0.04 7.15 7.03 2drnA7 TYR 18 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 2drnA7 THR 19 H 0.06 0.49 -0.37 -0.55 8.28 7.92 2drnA7 THR 19 HA -0.12 0.00 0.50 -0.75 4.39 4.02 2drnA7 THR 19 HB -0.01 0.06 0.06 -0.04 4.32 4.39 2drnA7 THR 19 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 2drnA7 VAL 20 H -0.03 0.44 -0.15 -0.55 8.24 7.95 2drnA7 VAL 20 HA -0.05 0.05 0.49 -0.75 4.13 3.86 2drnA7 VAL 20 HB -0.03 0.15 0.13 -0.04 2.12 2.33 2drnA7 VAL 20 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 2drnA7 VAL 20 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.94 2drnA7 GLU 21 H -0.12 0.29 -0.33 -0.55 8.60 7.89 2drnA7 GLU 21 HA -0.08 0.14 0.65 -0.75 4.29 4.23 2drnA7 GLU 21 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 2drnA7 GLU 21 HB3 -0.03 0.00 0.02 -0.04 1.99 1.95 2drnA7 GLU 21 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.16 2drnA7 GLU 21 HG3 -0.21 0.03 0.15 -0.04 2.34 2.26 2drnA7 VAL 22 H -0.32 0.45 0.05 -0.55 8.24 7.88 2drnA7 VAL 22 HA -0.72 0.07 0.27 -0.75 4.13 3.00 2drnA7 VAL 22 HB -0.36 0.03 0.14 -0.04 2.12 1.88 2drnA7 VAL 22 HG13 -0.35 -0.02 -0.06 -0.04 0.97 0.50 2drnA7 VAL 22 HG23 -0.89 0.02 0.13 -0.04 0.95 0.18 2drnA7 LEU 23 H -0.19 0.25 -0.49 -0.55 8.37 7.40 2drnA7 LEU 23 HA -0.13 0.04 0.46 -0.75 4.35 3.97 2drnA7 LEU 23 HB2 -0.10 0.32 0.14 -0.04 1.64 1.96 2drnA7 LEU 23 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 2drnA7 LEU 23 HG -0.10 -0.03 -0.01 -0.04 1.64 1.45 2drnA7 LEU 23 HD13 -0.09 -0.03 0.06 -0.04 0.93 0.83 2drnA7 LEU 23 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 2drnA7 ARG 24 H -0.12 0.16 -0.44 -0.55 8.46 7.52 2drnA7 ARG 24 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 2drnA7 ARG 24 HB2 -0.06 0.13 0.23 -0.04 1.90 2.17 2drnA7 ARG 24 HB3 -0.07 0.03 0.20 -0.04 1.80 1.91 2drnA7 ARG 24 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.54 2drnA7 ARG 24 HG3 -0.04 -0.03 0.15 -0.04 1.67 1.71 2drnA7 ARG 24 HD2 -0.03 0.01 0.07 -0.04 3.22 3.22 2drnA7 ARG 24 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 2drnA7 GLN 25 H -0.17 0.47 -0.59 -0.55 8.47 7.63 2drnA7 GLN 25 HA -0.09 0.11 0.67 -0.75 4.36 4.30 2drnA7 GLN 25 HB2 -0.08 -0.07 0.05 -0.04 2.15 2.01 2drnA7 GLN 25 HB3 -0.06 -0.01 -0.21 -0.04 2.02 1.70 2drnA7 GLN 25 HG2 -0.11 -0.02 -0.06 -0.04 2.40 2.17 2drnA7 GLN 25 HG3 -0.32 0.08 -0.08 -0.04 2.39 2.03 2drnA7 GLN 25 HE21 0.21 -0.04 -0.04 -0.04 6.97 7.06 2drnA7 GLN 25 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 2drnA7 GLN 26 H -0.13 0.15 -0.15 -0.55 8.47 7.79 2drnA7 GLN 26 HA -0.21 0.14 0.43 -0.75 4.36 3.97 2drnA7 GLN 26 HB2 -0.09 -0.01 0.15 -0.04 2.15 2.15 2drnA7 GLN 26 HB3 -0.09 -0.06 0.12 -0.04 2.02 1.96 2drnA7 GLN 26 HG2 -0.11 0.02 0.04 -0.04 2.40 2.31 2drnA7 GLN 26 HG3 -0.10 0.02 0.09 -0.04 2.39 2.36 2drnA7 GLN 26 HE21 -0.05 -0.05 0.01 -0.04 6.97 6.84 2drnA7 GLN 26 HE22 -0.06 0.04 0.04 -0.04 7.69 7.66 2drnA7 PRO 27 HA -0.12 0.12 0.49 -0.51 4.44 4.41 2drnA7 PRO 27 HB2 -0.11 -0.17 -0.01 -0.04 2.28 1.95 2drnA7 PRO 27 HB3 -0.36 0.07 0.13 -0.04 2.02 1.81 2drnA7 PRO 27 HG2 -0.34 -0.14 -0.13 -0.04 2.03 1.37 2drnA7 PRO 27 HG3 -1.35 -0.00 0.04 -0.04 2.03 0.67 2drnA7 PRO 27 HD2 -0.33 -0.01 0.20 -0.04 3.68 3.49 2drnA7 PRO 27 HD3 -0.56 0.34 0.13 -0.04 3.65 3.53 2drnA7 PRO 28 HA -0.02 0.14 0.44 -0.51 4.44 4.49 2drnA7 PRO 28 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2drnA7 PRO 28 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2drnA7 PRO 28 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 2drnA7 PRO 28 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2drnA7 PRO 28 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 2drnA7 PRO 28 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2drnA7 ASP 29 H 0.03 0.18 -0.17 -0.55 8.40 7.90 2drnA7 ASP 29 HA 0.03 0.18 0.73 -0.75 4.63 4.81 2drnA7 ASP 29 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 2drnA7 ASP 29 HB3 0.07 -0.18 0.03 -0.04 2.70 2.57 2drnA7 LEU 30 H 0.05 0.25 0.09 -0.55 8.37 8.22 2drnA7 LEU 30 HA 0.19 0.15 0.44 -0.75 4.35 4.37 2drnA7 LEU 30 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 2drnA7 LEU 30 HB3 0.12 -0.03 0.10 -0.04 1.64 1.79 2drnA7 LEU 30 HG 0.41 -0.05 0.02 -0.04 1.64 1.98 2drnA7 LEU 30 HD13 -0.14 0.03 0.01 -0.04 0.93 0.80 2drnA7 LEU 30 HD23 0.20 0.01 -0.03 -0.04 0.89 1.03 2drnA7 VAL 31 H 0.11 0.10 -0.07 -0.55 8.24 7.84 2drnA7 VAL 31 HA 0.13 0.11 0.36 -0.75 4.13 3.98 2drnA7 VAL 31 HB 0.08 -0.11 0.11 -0.04 2.12 2.16 2drnA7 VAL 31 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 2drnA7 VAL 31 HG23 0.07 0.01 0.08 -0.04 0.95 1.07 2drnA7 ASP 32 H 0.11 0.08 -0.17 -0.55 8.40 7.87 2drnA7 ASP 32 HA 0.08 0.06 0.39 -0.75 4.63 4.41 2drnA7 ASP 32 HB2 0.08 -0.03 0.10 -0.04 2.71 2.81 2drnA7 ASP 32 HB3 0.12 0.09 0.03 -0.04 2.70 2.89 2drnA7 PHE 33 H 0.28 0.33 -0.37 -0.55 8.34 8.02 2drnA7 PHE 33 HA 0.09 0.02 0.46 -0.75 4.62 4.44 2drnA7 PHE 33 HB2 0.05 0.02 0.14 -0.04 3.15 3.31 2drnA7 PHE 33 HB3 0.11 0.01 0.25 -0.04 3.06 3.39 2drnA7 PHE 33 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.29 2drnA7 PHE 33 HE2 -0.24 0.01 -0.02 -0.04 7.38 7.10 2drnA7 PHE 33 HZ -0.24 -0.02 -0.09 -0.04 7.32 6.93 2drnA7 ALA 34 H 0.33 0.80 -0.07 -0.55 8.40 8.90 2drnA7 ALA 34 HA 0.08 -0.01 0.43 -0.75 4.34 4.09 2drnA7 ALA 34 HB3 0.17 0.06 0.13 -0.04 1.41 1.73 2drnA7 VAL 35 H 0.09 0.36 -0.33 -0.55 8.24 7.81 2drnA7 VAL 35 HA 0.07 0.03 0.50 -0.75 4.13 3.98 2drnA7 VAL 35 HB 0.05 0.12 0.21 -0.04 2.12 2.45 2drnA7 VAL 35 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2drnA7 VAL 35 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 2drnA7 GLU 36 H 0.01 0.52 0.05 -0.55 8.60 8.62 2drnA7 GLU 36 HA -0.01 0.00 0.36 -0.75 4.29 3.88 2drnA7 GLU 36 HB2 -0.07 0.08 0.20 -0.04 2.09 2.26 2drnA7 GLU 36 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2drnA7 GLU 36 HG2 0.02 -0.06 0.10 -0.04 2.34 2.37 2drnA7 GLU 36 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 2drnA7 TYR 37 H -0.15 0.46 -0.38 -0.55 8.29 7.68 2drnA7 TYR 37 HA -0.23 0.06 0.48 -0.75 4.56 4.11 2drnA7 TYR 37 HB2 -0.76 0.03 0.09 -0.04 3.06 2.38 2drnA7 TYR 37 HB3 -0.47 0.02 0.20 -0.04 2.98 2.69 2drnA7 TYR 37 HD2 -0.54 -0.00 0.02 -0.04 7.15 6.59 2drnA7 TYR 37 HE2 -0.26 0.03 -0.03 -0.04 6.85 6.54 2drnA7 PHE 38 H -0.11 0.46 0.07 -0.55 8.34 8.21 2drnA7 PHE 38 HA -0.42 0.00 0.40 -0.75 4.62 3.84 2drnA7 PHE 38 HB2 -0.14 0.32 0.32 -0.04 3.15 3.61 2drnA7 PHE 38 HB3 -0.14 -0.04 0.02 -0.04 3.06 2.86 2drnA7 PHE 38 HD2 -0.21 0.06 0.10 -0.04 7.28 7.19 2drnA7 PHE 38 HE2 -0.22 -0.03 0.01 -0.04 7.38 7.10 2drnA7 PHE 38 HZ -0.08 -0.04 -0.06 -0.04 7.32 7.10 2drnA7 THR 39 H 0.02 0.69 -0.16 -0.55 8.28 8.28 2drnA7 THR 39 HA -0.01 -0.03 0.40 -0.75 4.39 4.00 2drnA7 THR 39 HB -0.01 0.14 0.09 -0.04 4.32 4.50 2drnA7 THR 39 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2drnA7 ARG 40 H -0.08 0.41 -0.39 -0.55 8.46 7.84 2drnA7 ARG 40 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 2drnA7 ARG 40 HB2 -0.05 0.35 0.30 -0.04 1.90 2.45 2drnA7 ARG 40 HB3 -0.11 0.05 0.10 -0.04 1.80 1.80 2drnA7 ARG 40 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 2drnA7 ARG 40 HG3 -0.02 -0.06 0.10 -0.04 1.67 1.66 2drnA7 ARG 40 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 2drnA7 ARG 40 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 2drnA7 LEU 41 H -0.17 0.42 -0.40 -0.55 8.37 7.68 2drnA7 LEU 41 HA -0.11 0.02 0.39 -0.75 4.35 3.90 2drnA7 LEU 41 HB2 -0.17 0.23 0.24 -0.04 1.64 1.90 2drnA7 LEU 41 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 2drnA7 LEU 41 HG -0.28 -0.01 -0.02 -0.04 1.64 1.29 2drnA7 LEU 41 HD13 -0.61 -0.01 -0.05 -0.04 0.93 0.22 2drnA7 LEU 41 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2drnA7 ARG 42 H -0.04 0.41 -0.20 -0.55 8.46 8.07 2drnA7 ARG 42 HA -0.02 0.03 0.45 -0.75 4.34 4.04 2drnA7 ARG 42 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.92 2drnA7 ARG 42 HB3 -0.02 0.25 0.20 -0.04 1.80 2.19 2drnA7 ARG 42 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 2drnA7 ARG 42 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 2drnA7 ARG 42 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 2drnA7 ARG 42 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.16 2drnA7 GLU 43 H -0.03 0.31 -0.36 -0.55 8.60 7.97 2drnA7 GLU 43 HA -0.01 0.02 0.42 -0.75 4.29 3.96 2drnA7 GLU 43 HB2 -0.02 0.17 0.18 -0.04 2.09 2.37 2drnA7 GLU 43 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 2drnA7 GLU 43 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2drnA7 GLU 43 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 2drnA7 ALA 44 H -0.03 0.28 -0.48 -0.55 8.40 7.63 2drnA7 ALA 44 HA -0.01 0.14 0.77 -0.75 4.34 4.49 2drnA7 ALA 44 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.38 2drnA7 ARG 45 H -0.02 0.24 -0.38 -0.55 8.46 7.75 2drnA7 ARG 45 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 2drnA7 ARG 45 HB2 -0.02 0.06 0.29 -0.04 1.90 2.20 2drnA7 ARG 45 HB3 -0.01 -0.06 0.24 -0.04 1.80 1.92 2drnA7 ARG 45 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 2drnA7 ARG 45 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.52 2drnA7 ARG 45 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2drnA7 ARG 45 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.14 2drnA7 ARG 46 H -0.01 0.40 0.23 -0.55 8.46 8.53 2drnA7 ARG 46 HA -0.01 0.08 0.31 -0.75 4.34 3.97 2drnA7 ARG 46 HB2 -0.00 -0.06 0.01 -0.04 1.90 1.81 2drnA7 ARG 46 HB3 -0.01 0.20 -0.38 -0.04 1.80 1.57 2drnA7 ARG 46 HG2 -0.01 0.20 -0.38 -0.04 1.67 1.45 2drnA7 ARG 46 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.55 2drnA7 ARG 46 HD2 -0.01 0.03 -0.16 -0.04 3.22 3.04 2drnA7 ARG 46 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.12