============================================================================= 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 13.080 24.392 25.342 -99.200 -91.000 TYR 4 0.840 13.097 12.204 24.980 -99.200 -91.000 TYR 14 0.840 17.353 9.026 21.463 -99.200 -91.000 HIS 30 0.900 -5.907 3.896 -12.914 -99.200 -91.000 PHE 34 1.000 -15.088 -1.564 -10.672 -99.200 -91.000 TYR 40 0.840 -26.714 -4.656 -8.015 -99.200 -91.000 PHE 51 1.000 -44.819 2.597 -30.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA16 HIS 2 HA -0.01 0.00 0.10 -0.75 4.63 3.96 2aqaA16 HIS 2 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 2aqaA16 HIS 2 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 2aqaA16 HIS 2 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2aqaA16 HIS 2 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 2aqaA16 LEU 3 H -0.06 0.22 0.08 -0.55 8.37 8.05 2aqaA16 LEU 3 HA -0.08 0.02 0.51 -0.75 4.35 4.04 2aqaA16 LEU 3 HB2 -0.20 0.01 0.15 -0.04 1.64 1.55 2aqaA16 LEU 3 HB3 -0.55 0.03 0.05 -0.04 1.64 1.13 2aqaA16 LEU 3 HG -0.11 0.03 0.04 -0.04 1.64 1.56 2aqaA16 LEU 3 HD13 -0.16 0.00 0.03 -0.04 0.93 0.77 2aqaA16 LEU 3 HD23 -0.37 0.01 0.02 -0.04 0.89 0.50 2aqaA16 MET 4 H 0.10 0.17 0.18 -0.55 8.47 8.37 2aqaA16 MET 4 HA 0.07 0.20 0.72 -0.75 4.52 4.75 2aqaA16 MET 4 HB2 0.25 -0.01 0.15 -0.04 2.15 2.49 2aqaA16 MET 4 HB3 0.16 -0.07 0.24 -0.04 2.03 2.32 2aqaA16 MET 4 HG2 0.10 0.20 -0.08 -0.04 2.63 2.81 2aqaA16 MET 4 HG3 0.10 -0.02 0.05 -0.04 2.56 2.65 2aqaA16 MET 4 HE3 0.07 0.01 -0.06 -0.04 2.10 2.08 2aqaA16 TYR 5 H -0.23 0.18 -0.56 -0.55 8.29 7.12 2aqaA16 TYR 5 HA 0.01 -0.06 0.68 -0.75 4.56 4.44 2aqaA16 TYR 5 HB2 -0.22 0.04 -0.26 -0.04 3.06 2.58 2aqaA16 TYR 5 HB3 -0.07 0.01 -0.20 -0.04 2.98 2.69 2aqaA16 TYR 5 HD2 -0.04 -0.04 -0.22 -0.04 7.15 6.81 2aqaA16 TYR 5 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 2aqaA16 THR 6 H 0.04 0.14 0.17 -0.55 8.28 8.08 2aqaA16 THR 6 HA -0.08 0.09 0.58 -0.75 4.39 4.22 2aqaA16 THR 6 HB -0.02 0.10 0.06 -0.04 4.32 4.42 2aqaA16 THR 6 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2aqaA16 LEU 7 H -0.03 0.10 0.17 -0.55 8.37 8.06 2aqaA16 LEU 7 HA 0.02 0.34 0.86 -0.75 4.35 4.82 2aqaA16 LEU 7 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.60 2aqaA16 LEU 7 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 2aqaA16 LEU 7 HG -0.05 -0.02 -0.08 -0.04 1.64 1.45 2aqaA16 LEU 7 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 2aqaA16 LEU 7 HD23 0.13 0.03 -0.28 -0.04 0.89 0.73 2aqaA16 GLY 8 H 0.00 0.18 0.13 -0.55 8.43 8.19 2aqaA16 GLY 8 HA2 -0.00 0.29 0.76 -0.51 4.01 4.55 2aqaA16 GLY 8 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.86 2aqaA16 PRO 9 HA -0.00 0.14 0.41 -0.51 4.44 4.48 2aqaA16 PRO 9 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2aqaA16 PRO 9 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 2aqaA16 PRO 9 HG2 -0.00 0.01 0.04 -0.04 2.03 2.05 2aqaA16 PRO 9 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2aqaA16 PRO 9 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2aqaA16 PRO 9 HD3 -0.00 0.23 0.20 -0.04 3.65 4.03 2aqaA16 ASP 10 H -0.00 -0.08 -0.32 -0.55 8.40 7.45 2aqaA16 ASP 10 HA -0.00 0.27 0.86 -0.75 4.63 5.00 2aqaA16 ASP 10 HB2 -0.00 0.01 -0.02 -0.04 2.71 2.66 2aqaA16 ASP 10 HB3 -0.00 -0.06 -0.04 -0.04 2.70 2.56 2aqaA16 GLY 11 H 0.00 -0.13 -0.16 -0.55 8.43 7.59 2aqaA16 GLY 11 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 2aqaA16 GLY 11 HA3 0.00 0.26 0.88 -0.51 4.01 4.64 2aqaA16 LYS 12 H 0.00 -0.17 0.09 -0.55 8.42 7.79 2aqaA16 LYS 12 HA -0.01 0.11 0.56 -0.75 4.32 4.23 2aqaA16 LYS 12 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 2aqaA16 LYS 12 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 2aqaA16 LYS 12 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 2aqaA16 LYS 12 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 2aqaA16 LYS 12 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2aqaA16 LYS 12 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.67 2aqaA16 LYS 12 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2aqaA16 LYS 12 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2aqaA16 ARG 13 H -0.03 0.10 0.20 -0.55 8.46 8.18 2aqaA16 ARG 13 HA 0.05 0.18 0.53 -0.75 4.34 4.35 2aqaA16 ARG 13 HB2 -0.20 -0.04 0.02 -0.04 1.90 1.64 2aqaA16 ARG 13 HB3 -0.17 0.00 -0.02 -0.04 1.80 1.57 2aqaA16 ARG 13 HG2 0.05 0.06 -0.04 -0.04 1.67 1.70 2aqaA16 ARG 13 HG3 -0.05 -0.01 0.11 -0.04 1.67 1.68 2aqaA16 ARG 13 HD2 -0.38 -0.02 -0.03 -0.04 3.22 2.75 2aqaA16 ARG 13 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2aqaA16 ILE 14 H 0.05 0.41 0.09 -0.55 8.25 8.25 2aqaA16 ILE 14 HA -0.06 0.06 0.77 -0.75 4.18 4.19 2aqaA16 ILE 14 HB 0.02 0.01 -0.11 -0.04 1.89 1.76 2aqaA16 ILE 14 HG12 -0.00 0.00 -0.11 -0.04 1.49 1.34 2aqaA16 ILE 14 HG13 -0.00 -0.01 -0.85 -0.04 1.21 0.30 2aqaA16 ILE 14 HG23 0.04 0.07 -0.16 -0.04 0.93 0.83 2aqaA16 ILE 14 HD13 0.01 -0.00 -0.22 -0.04 0.88 0.63 2aqaA16 TYR 15 H 0.02 0.15 0.11 -0.55 8.29 8.02 2aqaA16 TYR 15 HA 0.11 0.17 0.65 -0.75 4.56 4.74 2aqaA16 TYR 15 HB2 0.02 0.02 0.11 -0.04 3.06 3.17 2aqaA16 TYR 15 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 2aqaA16 TYR 15 HD2 0.02 0.05 0.06 -0.04 7.15 7.24 2aqaA16 TYR 15 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.72 2aqaA16 THR 16 H 0.24 0.27 0.25 -0.55 8.28 8.49 2aqaA16 THR 16 HA 0.09 0.07 0.34 -0.75 4.39 4.14 2aqaA16 THR 16 HB 0.05 0.02 0.15 -0.04 4.32 4.50 2aqaA16 THR 16 HG23 0.08 0.00 -0.10 -0.04 1.22 1.16 2aqaA16 LEU 17 H 0.11 0.12 -0.47 -0.55 8.37 7.58 2aqaA16 LEU 17 HA 0.04 -0.16 0.24 -0.75 4.35 3.71 2aqaA16 LEU 17 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 2aqaA16 LEU 17 HB3 0.03 0.01 -0.12 -0.04 1.64 1.52 2aqaA16 LEU 17 HG 0.03 0.22 -0.00 -0.04 1.64 1.84 2aqaA16 LEU 17 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2aqaA16 LEU 17 HD23 0.04 0.00 -0.28 -0.04 0.89 0.60 2aqaA16 LYS 18 H 0.06 0.44 -0.60 -0.55 8.42 7.76 2aqaA16 LYS 18 HA 0.03 0.07 0.51 -0.75 4.32 4.17 2aqaA16 LYS 18 HB2 0.05 0.10 0.04 -0.04 1.87 2.02 2aqaA16 LYS 18 HB3 0.04 -0.03 0.14 -0.04 1.79 1.90 2aqaA16 LYS 18 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2aqaA16 LYS 18 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2aqaA16 LYS 18 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 2aqaA16 LYS 18 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 2aqaA16 LYS 18 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2aqaA16 LYS 18 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.91 2aqaA16 LYS 19 H 0.01 0.65 -0.18 -0.55 8.42 8.35 2aqaA16 LYS 19 HA 0.01 0.07 0.20 -0.75 4.32 3.84 2aqaA16 LYS 19 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 2aqaA16 LYS 19 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 2aqaA16 LYS 19 HG2 0.00 -0.01 0.11 -0.04 1.46 1.53 2aqaA16 LYS 19 HG3 0.00 -0.02 -0.19 -0.04 1.46 1.20 2aqaA16 LYS 19 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2aqaA16 LYS 19 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 2aqaA16 LYS 19 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2aqaA16 LYS 19 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2aqaA16 VAL 20 H 0.01 0.02 -0.29 -0.55 8.24 7.42 2aqaA16 VAL 20 HA 0.00 -0.02 0.37 -0.75 4.13 3.73 2aqaA16 VAL 20 HB 0.01 -0.00 0.01 -0.04 2.12 2.10 2aqaA16 VAL 20 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 2aqaA16 VAL 20 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2aqaA16 THR 21 H 0.00 0.11 0.21 -0.55 8.28 8.06 2aqaA16 THR 21 HA 0.01 0.20 0.90 -0.75 4.39 4.74 2aqaA16 THR 21 HB 0.00 0.14 -0.05 -0.04 4.32 4.36 2aqaA16 THR 21 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2aqaA16 GLU 22 H 0.01 0.17 0.11 -0.55 8.60 8.34 2aqaA16 GLU 22 HA 0.00 0.03 0.55 -0.75 4.29 4.12 2aqaA16 GLU 22 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2aqaA16 GLU 22 HB3 0.00 0.04 0.10 -0.04 1.99 2.10 2aqaA16 GLU 22 HG2 0.00 -0.16 0.05 -0.04 2.34 2.19 2aqaA16 GLU 22 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2aqaA16 SER 23 H 0.00 0.16 0.25 -0.55 8.46 8.33 2aqaA16 SER 23 HA 0.00 0.15 0.45 -0.75 4.49 4.33 2aqaA16 SER 23 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 2aqaA16 SER 23 HB3 0.00 -0.06 0.13 -0.04 3.93 3.95 2aqaA16 GLY 24 H 0.00 -0.01 -0.14 -0.55 8.43 7.74 2aqaA16 GLY 24 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2aqaA16 GLY 24 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2aqaA16 GLU 25 H 0.00 -0.08 -0.35 -0.55 8.60 7.63 2aqaA16 GLU 25 HA 0.00 0.18 0.72 -0.75 4.29 4.44 2aqaA16 GLU 25 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 2aqaA16 GLU 25 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 2aqaA16 GLU 25 HG2 0.00 -0.15 -0.06 -0.04 2.34 2.09 2aqaA16 GLU 25 HG3 0.00 0.25 -0.19 -0.04 2.34 2.36 2aqaA16 ILE 26 H 0.00 0.08 0.10 -0.55 8.25 7.89 2aqaA16 ILE 26 HA 0.00 0.02 0.35 -0.75 4.18 3.79 2aqaA16 ILE 26 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 2aqaA16 ILE 26 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2aqaA16 ILE 26 HG13 0.00 0.26 -0.05 -0.04 1.21 1.38 2aqaA16 ILE 26 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 2aqaA16 ILE 26 HD13 0.00 -0.04 0.07 -0.04 0.88 0.87 2aqaA16 THR 27 H 0.00 0.06 0.16 -0.55 8.28 7.95 2aqaA16 THR 27 HA 0.00 0.05 0.54 -0.75 4.39 4.22 2aqaA16 THR 27 HB 0.00 0.07 0.05 -0.04 4.32 4.40 2aqaA16 THR 27 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2aqaA16 LYS 28 H 0.00 0.05 0.15 -0.55 8.42 8.06 2aqaA16 LYS 28 HA 0.00 0.05 0.34 -0.75 4.32 3.96 2aqaA16 LYS 28 HB2 0.00 0.05 0.10 -0.04 1.87 1.99 2aqaA16 LYS 28 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 2aqaA16 LYS 28 HG2 -0.00 -0.10 0.05 -0.04 1.46 1.37 2aqaA16 LYS 28 HG3 -0.01 0.09 -0.24 -0.04 1.46 1.27 2aqaA16 LYS 28 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2aqaA16 LYS 28 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2aqaA16 LYS 28 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2aqaA16 LYS 28 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2aqaA16 SER 29 H 0.01 0.10 0.12 -0.55 8.46 8.14 2aqaA16 SER 29 HA 0.01 0.17 0.77 -0.75 4.49 4.68 2aqaA16 SER 29 HB2 0.03 0.11 0.03 -0.04 3.95 4.08 2aqaA16 SER 29 HB3 0.04 -0.12 0.11 -0.04 3.93 3.91 2aqaA16 ALA 30 H -0.00 0.09 0.14 -0.55 8.40 8.08 2aqaA16 ALA 30 HA -0.07 0.11 0.45 -0.75 4.34 4.08 2aqaA16 ALA 30 HB3 -0.09 0.00 0.10 -0.04 1.41 1.38 2aqaA16 HIS 31 H 0.06 0.02 0.04 -0.55 8.41 7.99 2aqaA16 HIS 31 HA 0.01 0.27 0.85 -0.75 4.63 5.01 2aqaA16 HIS 31 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 2aqaA16 HIS 31 HB3 0.02 -0.15 0.06 -0.04 3.20 3.09 2aqaA16 HIS 31 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2aqaA16 HIS 31 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 2aqaA16 PRO 32 HA 0.06 0.14 0.37 -0.51 4.44 4.51 2aqaA16 PRO 32 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 2aqaA16 PRO 32 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 2aqaA16 PRO 32 HG2 0.07 -0.09 0.09 -0.04 2.03 2.06 2aqaA16 PRO 32 HG3 0.08 0.09 0.09 -0.04 2.03 2.25 2aqaA16 PRO 32 HD2 0.28 0.06 0.23 -0.04 3.68 4.21 2aqaA16 PRO 32 HD3 0.19 0.23 0.20 -0.04 3.65 4.23 2aqaA16 ALA 33 H 0.13 0.04 -0.28 -0.55 8.40 7.75 2aqaA16 ALA 33 HA 0.22 0.00 0.19 -0.75 4.34 3.99 2aqaA16 ALA 33 HB3 0.22 0.07 0.00 -0.04 1.41 1.66 2aqaA16 ARG 34 H 0.11 -0.01 -0.23 -0.55 8.46 7.77 2aqaA16 ARG 34 HA 0.01 0.15 0.51 -0.75 4.34 4.25 2aqaA16 ARG 34 HB2 0.05 -0.06 0.12 -0.04 1.90 1.97 2aqaA16 ARG 34 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 2aqaA16 ARG 34 HG2 0.03 0.07 -0.16 -0.04 1.67 1.57 2aqaA16 ARG 34 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.62 2aqaA16 ARG 34 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2aqaA16 ARG 34 HD3 -0.02 0.06 -0.04 -0.04 3.22 3.18 2aqaA16 PHE 35 H -0.20 0.43 0.21 -0.55 8.34 8.24 2aqaA16 PHE 35 HA -0.03 0.01 0.54 -0.75 4.62 4.38 2aqaA16 PHE 35 HB2 -0.03 -0.04 0.01 -0.04 3.15 3.05 2aqaA16 PHE 35 HB3 -0.03 0.03 -0.33 -0.04 3.06 2.68 2aqaA16 PHE 35 HD2 -0.03 -0.05 -0.40 -0.04 7.28 6.76 2aqaA16 PHE 35 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.29 2aqaA16 PHE 35 HZ -0.02 -0.04 -0.00 -0.04 7.32 7.22 2aqaA16 SER 36 H 0.07 0.06 0.08 -0.55 8.46 8.12 2aqaA16 SER 36 HA -0.13 0.08 0.35 -0.75 4.49 4.03 2aqaA16 SER 36 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 2aqaA16 SER 36 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.84 2aqaA16 PRO 37 HA -0.20 0.15 0.49 -0.51 4.44 4.37 2aqaA16 PRO 37 HB2 -0.36 0.01 0.01 -0.04 2.28 1.90 2aqaA16 PRO 37 HB3 -0.25 0.06 0.14 -0.04 2.02 1.92 2aqaA16 PRO 37 HG2 -0.63 -0.04 0.15 -0.04 2.03 1.48 2aqaA16 PRO 37 HG3 -0.39 0.06 0.11 -0.04 2.03 1.77 2aqaA16 PRO 37 HD2 -0.17 0.07 0.24 -0.04 3.68 3.78 2aqaA16 PRO 37 HD3 -0.20 0.17 0.21 -0.04 3.65 3.78 2aqaA16 ASP 38 H -0.18 0.21 0.00 -0.55 8.40 7.88 2aqaA16 ASP 38 HA 0.03 0.19 0.56 -0.75 4.63 4.67 2aqaA16 ASP 38 HB2 -0.05 0.13 -0.29 -0.04 2.71 2.46 2aqaA16 ASP 38 HB3 0.17 -0.15 -0.03 -0.04 2.70 2.65 2aqaA16 ASP 39 H 0.06 0.24 0.13 -0.55 8.40 8.28 2aqaA16 ASP 39 HA 0.06 0.14 0.56 -0.75 4.63 4.63 2aqaA16 ASP 39 HB2 0.04 0.01 0.11 -0.04 2.71 2.82 2aqaA16 ASP 39 HB3 0.04 0.07 0.04 -0.04 2.70 2.80 2aqaA16 LYS 40 H 0.10 0.03 -0.10 -0.55 8.42 7.90 2aqaA16 LYS 40 HA 0.05 0.18 0.40 -0.75 4.32 4.19 2aqaA16 LYS 40 HB2 0.12 -0.07 0.05 -0.04 1.87 1.93 2aqaA16 LYS 40 HB3 0.05 0.07 -0.08 -0.04 1.79 1.78 2aqaA16 LYS 40 HG2 0.03 0.04 -0.00 -0.04 1.46 1.49 2aqaA16 LYS 40 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 2aqaA16 LYS 40 HD2 0.05 -0.15 0.03 -0.04 1.69 1.58 2aqaA16 LYS 40 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2aqaA16 LYS 40 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2aqaA16 LYS 40 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2aqaA16 TYR 41 H 0.31 0.04 -0.47 -0.55 8.29 7.62 2aqaA16 TYR 41 HA 0.00 0.06 0.28 -0.75 4.56 4.15 2aqaA16 TYR 41 HB2 0.00 0.17 0.06 -0.04 3.06 3.25 2aqaA16 TYR 41 HB3 -0.00 -0.00 -0.02 -0.04 2.98 2.91 2aqaA16 TYR 41 HD2 -0.00 -0.06 -0.02 -0.04 7.15 7.03 2aqaA16 TYR 41 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2aqaA16 SER 42 H 0.11 0.22 -0.73 -0.55 8.46 7.52 2aqaA16 SER 42 HA 0.05 0.00 0.58 -0.75 4.49 4.37 2aqaA16 SER 42 HB2 0.05 -0.00 0.10 -0.04 3.95 4.06 2aqaA16 SER 42 HB3 0.04 0.16 0.20 -0.04 3.93 4.29 2aqaA16 ARG 43 H 0.01 0.23 0.27 -0.55 8.46 8.42 2aqaA16 ARG 43 HA -0.01 0.19 0.49 -0.75 4.34 4.26 2aqaA16 ARG 43 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 2aqaA16 ARG 43 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.81 2aqaA16 ARG 43 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.66 2aqaA16 ARG 43 HG3 -0.02 0.04 0.06 -0.04 1.67 1.71 2aqaA16 ARG 43 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2aqaA16 ARG 43 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.16 2aqaA16 GLN 44 H 0.01 0.07 -0.10 -0.55 8.47 7.90 2aqaA16 GLN 44 HA -0.00 0.08 0.37 -0.75 4.36 4.05 2aqaA16 GLN 44 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2aqaA16 GLN 44 HB3 0.01 0.05 -0.05 -0.04 2.02 1.99 2aqaA16 GLN 44 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2aqaA16 GLN 44 HG3 -0.00 0.03 0.10 -0.04 2.39 2.49 2aqaA16 GLN 44 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 2aqaA16 GLN 44 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 2aqaA16 ARG 45 H 0.01 0.19 -0.72 -0.55 8.46 7.39 2aqaA16 ARG 45 HA 0.00 0.05 0.28 -0.75 4.34 3.92 2aqaA16 ARG 45 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 2aqaA16 ARG 45 HB3 0.01 0.09 -0.01 -0.04 1.80 1.84 2aqaA16 ARG 45 HG2 0.00 -0.01 0.04 -0.04 1.67 1.67 2aqaA16 ARG 45 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2aqaA16 ARG 45 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 2aqaA16 ARG 45 HD3 0.00 0.06 -0.43 -0.04 3.22 2.81 2aqaA16 VAL 46 H -0.00 0.46 -0.49 -0.55 8.24 7.66 2aqaA16 VAL 46 HA -0.01 -0.00 0.31 -0.75 4.13 3.67 2aqaA16 VAL 46 HB -0.01 0.02 0.13 -0.04 2.12 2.22 2aqaA16 VAL 46 HG13 -0.01 -0.05 -0.02 -0.04 0.97 0.85 2aqaA16 VAL 46 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.87 2aqaA16 THR 47 H -0.01 0.43 -0.34 -0.55 8.28 7.81 2aqaA16 THR 47 HA -0.03 0.01 0.66 -0.75 4.39 4.28 2aqaA16 THR 47 HB -0.02 -0.06 0.02 -0.04 4.32 4.22 2aqaA16 THR 47 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2aqaA16 LEU 48 H -0.02 0.20 0.08 -0.55 8.37 8.09 2aqaA16 LEU 48 HA -0.01 0.04 0.67 -0.75 4.35 4.29 2aqaA16 LEU 48 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 2aqaA16 LEU 48 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 2aqaA16 LEU 48 HG -0.01 0.31 -0.54 -0.04 1.64 1.36 2aqaA16 LEU 48 HD13 -0.00 -0.05 -0.03 -0.04 0.93 0.80 2aqaA16 LEU 48 HD23 -0.00 -0.04 0.10 -0.04 0.89 0.91 2aqaA16 LYS 49 H -0.01 0.15 0.08 -0.55 8.42 8.08 2aqaA16 LYS 49 HA -0.01 0.02 0.34 -0.75 4.32 3.92 2aqaA16 LYS 49 HB2 -0.01 -0.06 -0.19 -0.04 1.87 1.57 2aqaA16 LYS 49 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 2aqaA16 LYS 49 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 2aqaA16 LYS 49 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2aqaA16 LYS 49 HD2 -0.01 0.12 -0.01 -0.04 1.69 1.76 2aqaA16 LYS 49 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2aqaA16 LYS 49 HE2 -0.00 0.04 0.10 -0.04 2.99 3.09 2aqaA16 LYS 49 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2aqaA16 LYS 50 H -0.04 -0.08 -0.26 -0.55 8.42 7.48 2aqaA16 LYS 50 HA -0.05 0.13 0.37 -0.75 4.32 4.02 2aqaA16 LYS 50 HB2 -0.11 0.05 0.07 -0.04 1.87 1.84 2aqaA16 LYS 50 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 2aqaA16 LYS 50 HG2 -0.08 -0.01 -0.04 -0.04 1.46 1.29 2aqaA16 LYS 50 HG3 -0.08 -0.06 -0.05 -0.04 1.46 1.23 2aqaA16 LYS 50 HD2 -0.21 -0.04 -0.21 -0.04 1.69 1.19 2aqaA16 LYS 50 HD3 -0.25 0.07 -0.44 -0.04 1.68 1.01 2aqaA16 LYS 50 HE2 -0.13 -0.02 -0.06 -0.04 2.99 2.74 2aqaA16 LYS 50 HE3 -0.30 -0.02 -0.10 -0.04 2.99 2.54 2aqaA16 ARG 51 H -0.09 0.25 0.21 -0.55 8.46 8.29 2aqaA16 ARG 51 HA -0.09 0.09 0.63 -0.75 4.34 4.21 2aqaA16 ARG 51 HB2 -0.01 0.18 -0.25 -0.04 1.90 1.79 2aqaA16 ARG 51 HB3 0.00 0.00 -0.09 -0.04 1.80 1.68 2aqaA16 ARG 51 HG2 0.09 -0.14 0.00 -0.04 1.67 1.58 2aqaA16 ARG 51 HG3 0.07 0.01 0.13 -0.04 1.67 1.84 2aqaA16 ARG 51 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2aqaA16 ARG 51 HD3 0.03 0.02 -0.03 -0.04 3.22 3.19 2aqaA16 PHE 52 H 0.15 0.12 0.11 -0.55 8.34 8.17 2aqaA16 PHE 52 HA 0.00 0.11 0.52 -0.75 4.62 4.49 2aqaA16 PHE 52 HB2 0.00 -0.08 0.17 -0.04 3.15 3.19 2aqaA16 PHE 52 HB3 0.00 0.17 0.00 -0.04 3.06 3.19 2aqaA16 PHE 52 HD2 0.00 0.01 0.05 -0.04 7.28 7.29 2aqaA16 PHE 52 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2aqaA16 PHE 52 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2aqaA16 GLY 53 H 0.19 0.08 -0.00 -0.55 8.43 8.15 2aqaA16 GLY 53 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 2aqaA16 GLY 53 HA3 0.06 0.17 0.64 -0.51 4.01 4.37 2aqaA16 LEU 54 H 0.07 0.37 -0.04 -0.55 8.37 8.23 2aqaA16 LEU 54 HA 0.03 0.03 0.48 -0.75 4.35 4.13 2aqaA16 LEU 54 HB2 0.05 0.05 0.13 -0.04 1.64 1.83 2aqaA16 LEU 54 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 2aqaA16 LEU 54 HG 0.02 0.00 0.03 -0.04 1.64 1.65 2aqaA16 LEU 54 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2aqaA16 LEU 54 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 2aqaA16 VAL 55 H 0.01 0.10 0.04 -0.55 8.24 7.85 2aqaA16 VAL 55 HA -0.02 0.18 0.75 -0.75 4.13 4.29 2aqaA16 VAL 55 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 2aqaA16 VAL 55 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.88 2aqaA16 VAL 55 HG23 -0.01 0.07 -0.29 -0.04 0.95 0.68 2aqaA16 PRO 56 HA -0.00 0.02 0.43 -0.51 4.44 4.38 2aqaA16 PRO 56 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 2aqaA16 PRO 56 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2aqaA16 PRO 56 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 2aqaA16 PRO 56 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 2aqaA16 PRO 56 HD2 -0.00 0.19 0.00 -0.04 3.68 3.83 2aqaA16 PRO 56 HD3 0.01 0.03 -0.16 -0.04 3.65 3.49 2aqaA16 GLY 57 H -0.00 0.06 0.04 -0.55 8.43 7.98 2aqaA16 GLY 57 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.77 2aqaA16 GLY 57 HA3 -0.01 0.24 0.72 -0.51 4.01 4.45 2aqaA16 GLN 58 H -0.00 0.12 0.07 -0.55 8.47 8.10 2aqaA16 GLN 58 HA -0.00 0.19 0.40 -0.75 4.36 4.19 2aqaA16 GLN 58 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 2aqaA16 GLN 58 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2aqaA16 GLN 58 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 2aqaA16 GLN 58 HG3 -0.00 0.05 0.04 -0.04 2.39 2.43 2aqaA16 GLN 58 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.95 2aqaA16 GLN 58 HE22 -0.00 0.00 -0.07 -0.04 7.69 7.58