============================================================================= 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 1 0.900 13.909 22.949 28.093 -99.200 -91.000 TYR 4 0.840 13.768 11.842 24.552 -99.200 -91.000 TYR 14 0.840 17.342 8.364 20.879 -99.200 -91.000 HIS 30 0.900 9.145 24.390 -19.159 -99.200 -91.000 PHE 34 1.000 1.282 22.437 -27.954 -99.200 -91.000 TYR 40 0.840 -0.759 28.199 -40.992 -99.200 -91.000 PHE 51 1.000 -16.929 25.947 -48.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA13 HIS 2 HA -0.02 -0.03 0.20 -0.75 4.63 4.03 2aqaA13 HIS 2 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.23 2aqaA13 HIS 2 HB3 -0.04 0.01 -0.08 -0.04 3.20 3.04 2aqaA13 HIS 2 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.91 2aqaA13 HIS 2 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2aqaA13 LEU 3 H 0.03 0.28 0.08 -0.55 8.37 8.21 2aqaA13 LEU 3 HA -0.22 0.08 0.72 -0.75 4.35 4.17 2aqaA13 LEU 3 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.46 2aqaA13 LEU 3 HB3 -0.28 -0.03 -0.02 -0.04 1.64 1.27 2aqaA13 LEU 3 HG -0.12 0.16 -0.18 -0.04 1.64 1.46 2aqaA13 LEU 3 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 2aqaA13 LEU 3 HD23 -0.62 -0.02 0.11 -0.04 0.89 0.31 2aqaA13 MET 4 H -0.24 0.20 0.09 -0.55 8.47 7.97 2aqaA13 MET 4 HA 0.00 0.22 0.91 -0.75 4.52 4.90 2aqaA13 MET 4 HB2 0.05 0.05 -0.04 -0.04 2.15 2.17 2aqaA13 MET 4 HB3 0.16 -0.01 0.12 -0.04 2.03 2.26 2aqaA13 MET 4 HG2 0.06 -0.14 0.20 -0.04 2.63 2.71 2aqaA13 MET 4 HG3 0.03 0.08 0.08 -0.04 2.56 2.71 2aqaA13 MET 4 HE3 0.01 0.02 -0.01 -0.04 2.10 2.09 2aqaA13 TYR 5 H -0.35 0.21 -0.12 -0.55 8.29 7.48 2aqaA13 TYR 5 HA 0.07 0.13 0.57 -0.75 4.56 4.59 2aqaA13 TYR 5 HB2 -0.01 0.04 -0.39 -0.04 3.06 2.67 2aqaA13 TYR 5 HB3 0.25 -0.02 -0.25 -0.04 2.98 2.91 2aqaA13 TYR 5 HD2 0.10 0.03 -0.27 -0.04 7.15 6.97 2aqaA13 TYR 5 HE2 0.05 0.04 -0.03 -0.04 6.85 6.86 2aqaA13 THR 6 H 0.12 0.43 0.15 -0.55 8.28 8.42 2aqaA13 THR 6 HA 0.03 0.10 0.71 -0.75 4.39 4.47 2aqaA13 THR 6 HB 0.03 0.05 0.11 -0.04 4.32 4.46 2aqaA13 THR 6 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 2aqaA13 LEU 7 H 0.04 0.12 0.16 -0.55 8.37 8.14 2aqaA13 LEU 7 HA 0.05 0.19 0.76 -0.75 4.35 4.60 2aqaA13 LEU 7 HB2 0.03 0.00 0.01 -0.04 1.64 1.64 2aqaA13 LEU 7 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.53 2aqaA13 LEU 7 HG 0.06 -0.02 -0.06 -0.04 1.64 1.58 2aqaA13 LEU 7 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2aqaA13 LEU 7 HD23 0.15 0.01 -0.27 -0.04 0.89 0.74 2aqaA13 GLY 8 H 0.01 0.31 0.11 -0.55 8.43 8.31 2aqaA13 GLY 8 HA2 0.01 0.25 0.78 -0.51 4.01 4.54 2aqaA13 GLY 8 HA3 -0.00 0.00 0.40 -0.51 4.01 3.90 2aqaA13 PRO 9 HA 0.00 0.14 0.41 -0.51 4.44 4.48 2aqaA13 PRO 9 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 2aqaA13 PRO 9 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2aqaA13 PRO 9 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2aqaA13 PRO 9 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2aqaA13 PRO 9 HD2 -0.00 0.08 0.24 -0.04 3.68 3.95 2aqaA13 PRO 9 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 2aqaA13 ASP 10 H -0.00 -0.06 -0.45 -0.55 8.40 7.34 2aqaA13 ASP 10 HA -0.00 0.26 0.83 -0.75 4.63 4.96 2aqaA13 ASP 10 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 2aqaA13 ASP 10 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.55 2aqaA13 GLY 11 H -0.00 0.05 -0.18 -0.55 8.43 7.75 2aqaA13 GLY 11 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 2aqaA13 GLY 11 HA3 -0.00 0.24 0.85 -0.51 4.01 4.59 2aqaA13 LYS 12 H -0.01 -0.09 0.00 -0.55 8.42 7.77 2aqaA13 LYS 12 HA -0.03 0.15 0.71 -0.75 4.32 4.39 2aqaA13 LYS 12 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.79 2aqaA13 LYS 12 HB3 -0.04 0.05 0.02 -0.04 1.79 1.78 2aqaA13 LYS 12 HG2 -0.07 0.12 0.04 -0.04 1.46 1.51 2aqaA13 LYS 12 HG3 -0.04 0.01 0.03 -0.04 1.46 1.41 2aqaA13 LYS 12 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 2aqaA13 LYS 12 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 2aqaA13 LYS 12 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2aqaA13 LYS 12 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2aqaA13 ARG 13 H -0.07 0.11 0.18 -0.55 8.46 8.13 2aqaA13 ARG 13 HA 0.03 0.21 0.61 -0.75 4.34 4.44 2aqaA13 ARG 13 HB2 -0.07 -0.00 -0.06 -0.04 1.90 1.72 2aqaA13 ARG 13 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 2aqaA13 ARG 13 HG2 -0.19 -0.05 0.10 -0.04 1.67 1.49 2aqaA13 ARG 13 HG3 -0.45 -0.02 -0.19 -0.04 1.67 0.96 2aqaA13 ARG 13 HD2 -0.85 -0.02 -0.07 -0.04 3.22 2.25 2aqaA13 ARG 13 HD3 -0.27 0.03 -0.02 -0.04 3.22 2.92 2aqaA13 ILE 14 H 0.05 0.52 0.14 -0.55 8.25 8.41 2aqaA13 ILE 14 HA -0.23 0.00 0.69 -0.75 4.18 3.90 2aqaA13 ILE 14 HB 0.01 0.02 0.02 -0.04 1.89 1.89 2aqaA13 ILE 14 HG12 -0.07 0.01 -0.01 -0.04 1.49 1.38 2aqaA13 ILE 14 HG13 -0.04 0.00 -0.80 -0.04 1.21 0.32 2aqaA13 ILE 14 HG23 -0.00 0.07 -0.10 -0.04 0.93 0.86 2aqaA13 ILE 14 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 2aqaA13 TYR 15 H -0.33 0.09 0.09 -0.55 8.29 7.59 2aqaA13 TYR 15 HA 0.14 0.09 0.45 -0.75 4.56 4.49 2aqaA13 TYR 15 HB2 0.02 0.03 0.07 -0.04 3.06 3.14 2aqaA13 TYR 15 HB3 0.04 -0.09 0.22 -0.04 2.98 3.11 2aqaA13 TYR 15 HD2 0.04 0.03 -0.00 -0.04 7.15 7.18 2aqaA13 TYR 15 HE2 -0.12 0.01 -0.03 -0.04 6.85 6.68 2aqaA13 THR 16 H 0.21 0.11 0.22 -0.55 8.28 8.26 2aqaA13 THR 16 HA 0.08 -0.02 0.32 -0.75 4.39 4.02 2aqaA13 THR 16 HB 0.07 0.22 0.20 -0.04 4.32 4.77 2aqaA13 THR 16 HG23 0.04 0.00 0.02 -0.04 1.22 1.25 2aqaA13 LEU 17 H 0.12 0.21 -0.04 -0.55 8.37 8.11 2aqaA13 LEU 17 HA 0.06 0.05 0.20 -0.75 4.35 3.91 2aqaA13 LEU 17 HB2 0.05 -0.11 -0.59 -0.04 1.64 0.94 2aqaA13 LEU 17 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 2aqaA13 LEU 17 HG 0.01 -0.00 -0.34 -0.04 1.64 1.27 2aqaA13 LEU 17 HD13 0.00 0.00 -0.14 -0.04 0.93 0.75 2aqaA13 LEU 17 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 2aqaA13 LYS 18 H 0.03 0.01 -0.17 -0.55 8.42 7.74 2aqaA13 LYS 18 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 2aqaA13 LYS 18 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 2aqaA13 LYS 18 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 2aqaA13 LYS 18 HG2 0.01 0.09 -0.15 -0.04 1.46 1.36 2aqaA13 LYS 18 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 2aqaA13 LYS 18 HD2 0.01 -0.10 -0.18 -0.04 1.69 1.38 2aqaA13 LYS 18 HD3 0.01 0.18 0.02 -0.04 1.68 1.85 2aqaA13 LYS 18 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 2aqaA13 LYS 18 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2aqaA13 LYS 19 H 0.01 0.08 0.25 -0.55 8.42 8.21 2aqaA13 LYS 19 HA 0.02 0.13 0.38 -0.75 4.32 4.09 2aqaA13 LYS 19 HB2 0.01 0.03 0.20 -0.04 1.87 2.07 2aqaA13 LYS 19 HB3 0.01 -0.07 0.12 -0.04 1.79 1.80 2aqaA13 LYS 19 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2aqaA13 LYS 19 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.37 2aqaA13 LYS 19 HD2 0.02 0.10 0.07 -0.04 1.69 1.83 2aqaA13 LYS 19 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2aqaA13 LYS 19 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2aqaA13 LYS 19 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2aqaA13 VAL 20 H 0.01 0.11 -0.09 -0.55 8.24 7.72 2aqaA13 VAL 20 HA 0.01 0.17 0.84 -0.75 4.13 4.40 2aqaA13 VAL 20 HB 0.01 0.02 -0.15 -0.04 2.12 1.96 2aqaA13 VAL 20 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 2aqaA13 VAL 20 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2aqaA13 THR 21 H 0.01 0.14 0.06 -0.55 8.28 7.94 2aqaA13 THR 21 HA 0.01 0.11 0.45 -0.75 4.39 4.21 2aqaA13 THR 21 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 2aqaA13 THR 21 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 2aqaA13 GLU 22 H 0.00 0.05 -0.01 -0.55 8.60 8.10 2aqaA13 GLU 22 HA 0.00 0.08 0.58 -0.75 4.29 4.19 2aqaA13 GLU 22 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 2aqaA13 GLU 22 HB3 0.00 0.05 -0.05 -0.04 1.99 1.95 2aqaA13 GLU 22 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2aqaA13 GLU 22 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 2aqaA13 SER 23 H 0.00 0.20 0.19 -0.55 8.46 8.30 2aqaA13 SER 23 HA 0.00 0.08 0.30 -0.75 4.49 4.12 2aqaA13 SER 23 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2aqaA13 SER 23 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2aqaA13 GLY 24 H 0.00 0.10 -0.20 -0.55 8.43 7.78 2aqaA13 GLY 24 HA2 0.00 0.11 0.42 -0.51 4.01 4.03 2aqaA13 GLY 24 HA3 0.00 0.08 0.22 -0.51 4.01 3.79 2aqaA13 GLU 25 H 0.00 0.16 0.09 -0.55 8.60 8.31 2aqaA13 GLU 25 HA 0.00 0.01 0.57 -0.75 4.29 4.12 2aqaA13 GLU 25 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 2aqaA13 GLU 25 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 2aqaA13 GLU 25 HG2 0.00 0.22 -0.18 -0.04 2.34 2.34 2aqaA13 GLU 25 HG3 0.00 -0.23 0.09 -0.04 2.34 2.16 2aqaA13 ILE 26 H 0.00 0.07 0.22 -0.55 8.25 7.99 2aqaA13 ILE 26 HA 0.00 0.21 0.74 -0.75 4.18 4.37 2aqaA13 ILE 26 HB 0.00 0.04 0.03 -0.04 1.89 1.93 2aqaA13 ILE 26 HG12 0.00 -0.02 -0.09 -0.04 1.49 1.34 2aqaA13 ILE 26 HG13 0.00 0.03 0.09 -0.04 1.21 1.28 2aqaA13 ILE 26 HG23 0.00 -0.04 0.05 -0.04 0.93 0.89 2aqaA13 ILE 26 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 2aqaA13 THR 27 H 0.00 -0.06 0.07 -0.55 8.28 7.75 2aqaA13 THR 27 HA 0.00 0.07 0.57 -0.75 4.39 4.28 2aqaA13 THR 27 HB 0.00 0.12 -0.02 -0.04 4.32 4.38 2aqaA13 THR 27 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 2aqaA13 LYS 28 H 0.01 0.12 0.21 -0.55 8.42 8.20 2aqaA13 LYS 28 HA 0.01 0.15 0.62 -0.75 4.32 4.34 2aqaA13 LYS 28 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 2aqaA13 LYS 28 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 2aqaA13 LYS 28 HG2 0.01 -0.01 0.11 -0.04 1.46 1.52 2aqaA13 LYS 28 HG3 0.01 -0.02 -0.19 -0.04 1.46 1.21 2aqaA13 LYS 28 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 2aqaA13 LYS 28 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2aqaA13 LYS 28 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2aqaA13 LYS 28 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 2aqaA13 SER 29 H 0.01 0.21 0.10 -0.55 8.46 8.23 2aqaA13 SER 29 HA 0.02 0.14 0.84 -0.75 4.49 4.74 2aqaA13 SER 29 HB2 0.01 0.06 -0.15 -0.04 3.95 3.83 2aqaA13 SER 29 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2aqaA13 ALA 30 H 0.04 0.26 0.13 -0.55 8.40 8.28 2aqaA13 ALA 30 HA 0.04 0.16 0.86 -0.75 4.34 4.64 2aqaA13 ALA 30 HB3 0.02 0.02 -0.02 -0.04 1.41 1.38 2aqaA13 HIS 31 H 0.07 0.14 -0.00 -0.55 8.41 8.07 2aqaA13 HIS 31 HA -0.00 0.13 0.44 -0.75 4.63 4.43 2aqaA13 HIS 31 HB2 -0.00 0.07 -0.36 -0.04 3.26 2.93 2aqaA13 HIS 31 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 2aqaA13 HIS 31 HD2 0.00 -0.06 -0.01 -0.04 6.97 6.86 2aqaA13 HIS 31 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2aqaA13 PRO 32 HA -0.03 0.07 0.48 -0.51 4.44 4.45 2aqaA13 PRO 32 HB2 -0.05 0.07 0.13 -0.04 2.28 2.38 2aqaA13 PRO 32 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 2aqaA13 PRO 32 HG2 -0.08 0.05 0.10 -0.04 2.03 2.06 2aqaA13 PRO 32 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2aqaA13 PRO 32 HD2 -0.11 0.15 0.02 -0.04 3.68 3.70 2aqaA13 PRO 32 HD3 -0.02 0.02 0.07 -0.04 3.65 3.68 2aqaA13 ALA 33 H -0.02 0.28 0.35 -0.55 8.40 8.46 2aqaA13 ALA 33 HA -0.08 0.07 0.50 -0.75 4.34 4.08 2aqaA13 ALA 33 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 2aqaA13 ARG 34 H -0.11 0.14 0.05 -0.55 8.46 7.98 2aqaA13 ARG 34 HA -0.40 -0.00 0.46 -0.75 4.34 3.65 2aqaA13 ARG 34 HB2 -0.12 0.21 0.05 -0.04 1.90 1.99 2aqaA13 ARG 34 HB3 -0.09 -0.00 -0.10 -0.04 1.80 1.58 2aqaA13 ARG 34 HG2 -0.06 -0.04 -0.29 -0.04 1.67 1.24 2aqaA13 ARG 34 HG3 -0.12 0.01 -0.00 -0.04 1.67 1.52 2aqaA13 ARG 34 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.08 2aqaA13 ARG 34 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.05 2aqaA13 PHE 35 H -0.91 0.15 0.15 -0.55 8.34 7.18 2aqaA13 PHE 35 HA 0.00 0.25 0.94 -0.75 4.62 5.06 2aqaA13 PHE 35 HB2 0.00 -0.07 0.10 -0.04 3.15 3.15 2aqaA13 PHE 35 HB3 0.01 0.05 0.02 -0.04 3.06 3.10 2aqaA13 PHE 35 HD2 0.01 0.01 -0.15 -0.04 7.28 7.10 2aqaA13 PHE 35 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2aqaA13 PHE 35 HZ 0.01 0.03 -0.00 -0.04 7.32 7.31 2aqaA13 SER 36 H 0.20 0.16 0.03 -0.55 8.46 8.30 2aqaA13 SER 36 HA 0.17 0.10 0.58 -0.75 4.49 4.59 2aqaA13 SER 36 HB2 0.08 0.06 -0.07 -0.04 3.95 3.98 2aqaA13 SER 36 HB3 0.08 -0.16 0.11 -0.04 3.93 3.93 2aqaA13 PRO 37 HA -0.00 0.16 0.52 -0.51 4.44 4.61 2aqaA13 PRO 37 HB2 -0.10 0.10 0.02 -0.04 2.28 2.25 2aqaA13 PRO 37 HB3 -0.09 0.07 0.12 -0.04 2.02 2.09 2aqaA13 PRO 37 HG2 -0.06 -0.04 0.13 -0.04 2.03 2.02 2aqaA13 PRO 37 HG3 -0.19 0.12 0.07 -0.04 2.03 1.99 2aqaA13 PRO 37 HD2 0.11 0.16 0.10 -0.04 3.68 4.01 2aqaA13 PRO 37 HD3 0.03 0.11 0.06 -0.04 3.65 3.81 2aqaA13 ASP 38 H -0.01 0.18 0.03 -0.55 8.40 8.06 2aqaA13 ASP 38 HA -0.09 0.22 0.91 -0.75 4.63 4.91 2aqaA13 ASP 38 HB2 -0.11 0.03 -0.03 -0.04 2.71 2.56 2aqaA13 ASP 38 HB3 -0.03 0.04 0.03 -0.04 2.70 2.71 2aqaA13 ASP 39 H 0.07 0.05 -0.31 -0.55 8.40 7.66 2aqaA13 ASP 39 HA 0.06 0.21 0.61 -0.75 4.63 4.75 2aqaA13 ASP 39 HB2 0.08 -0.04 0.10 -0.04 2.71 2.81 2aqaA13 ASP 39 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 2aqaA13 LYS 40 H 0.12 0.09 -0.22 -0.55 8.42 7.86 2aqaA13 LYS 40 HA 0.06 0.22 0.71 -0.75 4.32 4.55 2aqaA13 LYS 40 HB2 0.08 0.05 0.05 -0.04 1.87 2.00 2aqaA13 LYS 40 HB3 0.14 0.05 0.02 -0.04 1.79 1.96 2aqaA13 LYS 40 HG2 0.03 0.03 -0.02 -0.04 1.46 1.47 2aqaA13 LYS 40 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2aqaA13 LYS 40 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2aqaA13 LYS 40 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 2aqaA13 LYS 40 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2aqaA13 LYS 40 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2aqaA13 TYR 41 H 0.32 0.06 -0.19 -0.55 8.29 7.92 2aqaA13 TYR 41 HA 0.00 0.10 0.36 -0.75 4.56 4.26 2aqaA13 TYR 41 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 2aqaA13 TYR 41 HB3 0.00 0.05 -0.02 -0.04 2.98 2.97 2aqaA13 TYR 41 HD2 0.00 -0.05 0.05 -0.04 7.15 7.11 2aqaA13 TYR 41 HE2 0.00 0.01 0.04 -0.04 6.85 6.86 2aqaA13 SER 42 H 0.12 0.13 -0.73 -0.55 8.46 7.43 2aqaA13 SER 42 HA 0.06 0.06 0.30 -0.75 4.49 4.16 2aqaA13 SER 42 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 2aqaA13 SER 42 HB3 0.05 0.06 0.04 -0.04 3.93 4.04 2aqaA13 ARG 43 H 0.03 0.49 -0.55 -0.55 8.46 7.87 2aqaA13 ARG 43 HA -0.00 0.04 0.37 -0.75 4.34 4.00 2aqaA13 ARG 43 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 2aqaA13 ARG 43 HB3 -0.00 0.05 0.14 -0.04 1.80 1.95 2aqaA13 ARG 43 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 2aqaA13 ARG 43 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.51 2aqaA13 ARG 43 HD2 -0.08 -0.03 -0.17 -0.04 3.22 2.91 2aqaA13 ARG 43 HD3 -0.04 -0.05 -0.42 -0.04 3.22 2.67 2aqaA13 GLN 44 H -0.02 0.57 -0.36 -0.55 8.47 8.11 2aqaA13 GLN 44 HA -0.05 -0.00 0.38 -0.75 4.36 3.94 2aqaA13 GLN 44 HB2 -0.04 -0.07 0.09 -0.04 2.15 2.09 2aqaA13 GLN 44 HB3 -0.08 0.02 0.16 -0.04 2.02 2.08 2aqaA13 GLN 44 HG2 0.02 0.02 0.00 -0.04 2.40 2.39 2aqaA13 GLN 44 HG3 -0.00 -0.05 -0.24 -0.04 2.39 2.06 2aqaA13 GLN 44 HE21 0.09 -0.01 -0.20 -0.04 6.97 6.82 2aqaA13 GLN 44 HE22 0.19 -0.09 -0.08 -0.04 7.69 7.67 2aqaA13 ARG 45 H -0.00 0.49 -0.49 -0.55 8.46 7.91 2aqaA13 ARG 45 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 2aqaA13 ARG 45 HB2 -0.00 0.08 0.07 -0.04 1.90 2.01 2aqaA13 ARG 45 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 2aqaA13 ARG 45 HG2 0.00 -0.04 0.05 -0.04 1.67 1.63 2aqaA13 ARG 45 HG3 0.01 0.04 0.14 -0.04 1.67 1.82 2aqaA13 ARG 45 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 2aqaA13 ARG 45 HD3 0.02 -0.07 0.04 -0.04 3.22 3.17 2aqaA13 VAL 46 H -0.02 0.45 -0.46 -0.55 8.24 7.65 2aqaA13 VAL 46 HA -0.02 -0.01 0.32 -0.75 4.13 3.67 2aqaA13 VAL 46 HB -0.02 -0.00 0.08 -0.04 2.12 2.13 2aqaA13 VAL 46 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 2aqaA13 VAL 46 HG23 -0.01 -0.03 0.10 -0.04 0.95 0.96 2aqaA13 THR 47 H -0.03 0.38 -0.26 -0.55 8.28 7.82 2aqaA13 THR 47 HA -0.03 -0.04 0.39 -0.75 4.39 3.96 2aqaA13 THR 47 HB -0.04 0.05 0.16 -0.04 4.32 4.46 2aqaA13 THR 47 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.11 2aqaA13 LEU 48 H -0.03 0.10 0.21 -0.55 8.37 8.11 2aqaA13 LEU 48 HA -0.04 0.16 0.45 -0.75 4.35 4.17 2aqaA13 LEU 48 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2aqaA13 LEU 48 HB3 -0.02 0.02 0.17 -0.04 1.64 1.76 2aqaA13 LEU 48 HG -0.03 0.03 -0.14 -0.04 1.64 1.46 2aqaA13 LEU 48 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2aqaA13 LEU 48 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.90 2aqaA13 LYS 49 H -0.05 -0.02 -0.32 -0.55 8.42 7.47 2aqaA13 LYS 49 HA -0.07 0.11 0.35 -0.75 4.32 3.96 2aqaA13 LYS 49 HB2 -0.04 -0.08 0.06 -0.04 1.87 1.77 2aqaA13 LYS 49 HB3 -0.06 0.04 -0.09 -0.04 1.79 1.64 2aqaA13 LYS 49 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 2aqaA13 LYS 49 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2aqaA13 LYS 49 HD2 -0.07 0.01 -0.23 -0.04 1.69 1.35 2aqaA13 LYS 49 HD3 -0.08 0.07 -0.03 -0.04 1.68 1.59 2aqaA13 LYS 49 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2aqaA13 LYS 49 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2aqaA13 LYS 50 H -0.09 0.28 -0.44 -0.55 8.42 7.61 2aqaA13 LYS 50 HA -0.21 -0.05 0.28 -0.75 4.32 3.58 2aqaA13 LYS 50 HB2 -0.08 -0.08 0.12 -0.04 1.87 1.79 2aqaA13 LYS 50 HB3 -0.09 0.28 0.08 -0.04 1.79 2.01 2aqaA13 LYS 50 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 2aqaA13 LYS 50 HG3 -0.12 -0.06 -0.08 -0.04 1.46 1.16 2aqaA13 LYS 50 HD2 -0.12 0.01 0.05 -0.04 1.69 1.59 2aqaA13 LYS 50 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 2aqaA13 LYS 50 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2aqaA13 LYS 50 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.95 2aqaA13 ARG 51 H -0.14 0.31 -0.59 -0.55 8.46 7.49 2aqaA13 ARG 51 HA -0.17 -0.03 0.57 -0.75 4.34 3.96 2aqaA13 ARG 51 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 2aqaA13 ARG 51 HB3 -0.06 0.12 0.01 -0.04 1.80 1.84 2aqaA13 ARG 51 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 2aqaA13 ARG 51 HG3 0.01 -0.09 0.09 -0.04 1.67 1.64 2aqaA13 ARG 51 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2aqaA13 ARG 51 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 2aqaA13 PHE 52 H 0.04 0.08 0.18 -0.55 8.34 8.08 2aqaA13 PHE 52 HA 0.00 0.22 0.62 -0.75 4.62 4.71 2aqaA13 PHE 52 HB2 0.00 -0.05 0.09 -0.04 3.15 3.15 2aqaA13 PHE 52 HB3 0.00 -0.01 0.07 -0.04 3.06 3.09 2aqaA13 PHE 52 HD2 0.00 -0.04 0.06 -0.04 7.28 7.26 2aqaA13 PHE 52 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 2aqaA13 PHE 52 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 2aqaA13 GLY 53 H 0.11 0.00 -0.06 -0.55 8.43 7.94 2aqaA13 GLY 53 HA2 0.07 0.13 0.46 -0.51 4.01 4.15 2aqaA13 GLY 53 HA3 0.06 -0.03 0.32 -0.51 4.01 3.85 2aqaA13 LEU 54 H 0.05 0.51 0.11 -0.55 8.37 8.49 2aqaA13 LEU 54 HA 0.01 0.08 0.76 -0.75 4.35 4.45 2aqaA13 LEU 54 HB2 0.01 0.12 -0.07 -0.04 1.64 1.66 2aqaA13 LEU 54 HB3 0.02 -0.00 0.04 -0.04 1.64 1.65 2aqaA13 LEU 54 HG 0.00 -0.07 -0.01 -0.04 1.64 1.52 2aqaA13 LEU 54 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 2aqaA13 LEU 54 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2aqaA13 VAL 55 H 0.01 0.10 0.11 -0.55 8.24 7.91 2aqaA13 VAL 55 HA 0.01 -0.02 0.37 -0.75 4.13 3.74 2aqaA13 VAL 55 HB 0.01 0.16 0.11 -0.04 2.12 2.36 2aqaA13 VAL 55 HG13 0.01 -0.01 0.06 -0.04 0.97 0.98 2aqaA13 VAL 55 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 2aqaA13 PRO 56 HA 0.01 0.13 0.27 -0.51 4.44 4.34 2aqaA13 PRO 56 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2aqaA13 PRO 56 HB3 0.01 0.05 -0.02 -0.04 2.02 2.03 2aqaA13 PRO 56 HG2 0.01 -0.02 -0.09 -0.04 2.03 1.89 2aqaA13 PRO 56 HG3 0.01 0.07 -0.02 -0.04 2.03 2.04 2aqaA13 PRO 56 HD2 0.01 0.04 0.13 -0.04 3.68 3.82 2aqaA13 PRO 56 HD3 0.01 0.18 -0.05 -0.04 3.65 3.75 2aqaA13 GLY 57 H 0.01 0.17 0.02 -0.55 8.43 8.08 2aqaA13 GLY 57 HA2 0.01 0.17 0.90 -0.51 4.01 4.57 2aqaA13 GLY 57 HA3 0.01 0.05 0.32 -0.51 4.01 3.87 2aqaA13 GLN 58 H 0.00 0.19 -0.08 -0.55 8.47 8.04 2aqaA13 GLN 58 HA 0.00 0.08 0.16 -0.75 4.36 3.85 2aqaA13 GLN 58 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 2aqaA13 GLN 58 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2aqaA13 GLN 58 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 2aqaA13 GLN 58 HG3 0.00 0.00 0.01 -0.04 2.39 2.37 2aqaA13 GLN 58 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 2aqaA13 GLN 58 HE22 0.00 0.00 0.01 -0.04 7.69 7.67