============================================================================= 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 12.629 24.371 25.280 -99.200 -91.000 TYR 4 0.840 12.842 11.630 24.940 -99.200 -91.000 TYR 14 0.840 17.279 9.958 21.375 -99.200 -91.000 HIS 30 0.900 -15.645 30.915 4.482 -99.200 -91.000 PHE 34 1.000 -21.668 39.653 3.319 -99.200 -91.000 TYR 40 0.840 -5.817 37.093 12.968 -99.200 -91.000 PHE 51 1.000 -11.829 19.792 16.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA4 HIS 2 HA -0.03 0.00 0.12 -0.75 4.63 3.97 2aqaA4 HIS 2 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.21 2aqaA4 HIS 2 HB3 -0.01 -0.02 0.13 -0.04 3.20 3.26 2aqaA4 HIS 2 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 2aqaA4 HIS 2 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2aqaA4 LEU 3 H -0.04 0.21 0.09 -0.55 8.37 8.08 2aqaA4 LEU 3 HA -0.01 0.06 0.56 -0.75 4.35 4.21 2aqaA4 LEU 3 HB2 -0.23 0.02 0.09 -0.04 1.64 1.48 2aqaA4 LEU 3 HB3 -0.48 -0.02 0.09 -0.04 1.64 1.20 2aqaA4 LEU 3 HG -0.07 0.00 -0.01 -0.04 1.64 1.53 2aqaA4 LEU 3 HD13 -0.08 0.01 0.05 -0.04 0.93 0.87 2aqaA4 LEU 3 HD23 -0.28 0.01 0.02 -0.04 0.89 0.59 2aqaA4 MET 4 H 0.08 0.16 0.14 -0.55 8.47 8.30 2aqaA4 MET 4 HA -0.03 0.23 0.74 -0.75 4.52 4.70 2aqaA4 MET 4 HB2 0.01 0.01 0.14 -0.04 2.15 2.26 2aqaA4 MET 4 HB3 -0.05 -0.07 0.24 -0.04 2.03 2.11 2aqaA4 MET 4 HG2 0.02 -0.03 0.03 -0.04 2.63 2.62 2aqaA4 MET 4 HG3 -0.00 0.04 -0.01 -0.04 2.56 2.55 2aqaA4 MET 4 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 2aqaA4 TYR 5 H -0.20 0.21 -0.56 -0.55 8.29 7.20 2aqaA4 TYR 5 HA -0.16 -0.13 0.52 -0.75 4.56 4.03 2aqaA4 TYR 5 HB2 -0.21 -0.02 -0.27 -0.04 3.06 2.52 2aqaA4 TYR 5 HB3 -0.73 0.10 -0.24 -0.04 2.98 2.07 2aqaA4 TYR 5 HD2 -0.15 -0.11 -0.20 -0.04 7.15 6.65 2aqaA4 TYR 5 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.75 2aqaA4 THR 6 H -0.01 0.19 0.09 -0.55 8.28 8.01 2aqaA4 THR 6 HA -0.15 0.11 0.58 -0.75 4.39 4.17 2aqaA4 THR 6 HB -0.04 0.08 0.07 -0.04 4.32 4.40 2aqaA4 THR 6 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 2aqaA4 LEU 7 H -0.07 0.12 0.18 -0.55 8.37 8.05 2aqaA4 LEU 7 HA 0.04 0.32 0.95 -0.75 4.35 4.91 2aqaA4 LEU 7 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.60 2aqaA4 LEU 7 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2aqaA4 LEU 7 HG -0.16 -0.04 -0.04 -0.04 1.64 1.36 2aqaA4 LEU 7 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2aqaA4 LEU 7 HD23 0.06 0.08 -0.21 -0.04 0.89 0.78 2aqaA4 GLY 8 H 0.03 0.45 0.17 -0.55 8.43 8.54 2aqaA4 GLY 8 HA2 0.01 0.26 0.69 -0.51 4.01 4.46 2aqaA4 GLY 8 HA3 0.02 -0.05 0.35 -0.51 4.01 3.82 2aqaA4 PRO 9 HA 0.00 0.16 0.40 -0.51 4.44 4.49 2aqaA4 PRO 9 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 2aqaA4 PRO 9 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2aqaA4 PRO 9 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 2aqaA4 PRO 9 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2aqaA4 PRO 9 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2aqaA4 PRO 9 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2aqaA4 ASP 10 H 0.01 -0.09 -0.46 -0.55 8.40 7.31 2aqaA4 ASP 10 HA 0.01 0.26 0.84 -0.75 4.63 4.99 2aqaA4 ASP 10 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 2aqaA4 ASP 10 HB3 0.02 -0.11 0.00 -0.04 2.70 2.57 2aqaA4 GLY 11 H 0.02 -0.01 -0.15 -0.55 8.43 7.74 2aqaA4 GLY 11 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 2aqaA4 GLY 11 HA3 0.02 0.23 0.87 -0.51 4.01 4.62 2aqaA4 LYS 12 H 0.03 -0.14 0.02 -0.55 8.42 7.77 2aqaA4 LYS 12 HA 0.05 0.16 0.51 -0.75 4.32 4.29 2aqaA4 LYS 12 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 2aqaA4 LYS 12 HB3 0.05 0.09 0.10 -0.04 1.79 1.97 2aqaA4 LYS 12 HG2 0.03 0.07 -0.06 -0.04 1.46 1.45 2aqaA4 LYS 12 HG3 0.02 -0.10 -0.05 -0.04 1.46 1.30 2aqaA4 LYS 12 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2aqaA4 LYS 12 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2aqaA4 LYS 12 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 2aqaA4 LYS 12 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2aqaA4 ARG 13 H 0.08 0.14 0.18 -0.55 8.46 8.31 2aqaA4 ARG 13 HA 0.22 0.30 0.90 -0.75 4.34 5.01 2aqaA4 ARG 13 HB2 0.17 -0.03 -0.08 -0.04 1.90 1.92 2aqaA4 ARG 13 HB3 0.34 0.07 -0.05 -0.04 1.80 2.12 2aqaA4 ARG 13 HG2 0.07 -0.04 0.15 -0.04 1.67 1.81 2aqaA4 ARG 13 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.61 2aqaA4 ARG 13 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2aqaA4 ARG 13 HD3 0.11 0.08 -0.02 -0.04 3.22 3.36 2aqaA4 ILE 14 H 0.22 0.53 0.06 -0.55 8.25 8.51 2aqaA4 ILE 14 HA 0.15 0.10 0.76 -0.75 4.18 4.44 2aqaA4 ILE 14 HB 0.08 0.03 0.00 -0.04 1.89 1.96 2aqaA4 ILE 14 HG12 0.07 0.07 -0.11 -0.04 1.49 1.47 2aqaA4 ILE 14 HG13 0.08 -0.12 -0.85 -0.04 1.21 0.28 2aqaA4 ILE 14 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 2aqaA4 ILE 14 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 2aqaA4 TYR 15 H 0.40 0.16 0.05 -0.55 8.29 8.35 2aqaA4 TYR 15 HA 0.11 0.01 0.54 -0.75 4.56 4.47 2aqaA4 TYR 15 HB2 0.01 0.00 0.21 -0.04 3.06 3.24 2aqaA4 TYR 15 HB3 0.02 0.01 0.09 -0.04 2.98 3.06 2aqaA4 TYR 15 HD2 -0.02 -0.04 0.03 -0.04 7.15 7.08 2aqaA4 TYR 15 HE2 -0.15 0.00 -0.01 -0.04 6.85 6.65 2aqaA4 THR 16 H 0.05 0.07 0.35 -0.55 8.28 8.20 2aqaA4 THR 16 HA 0.06 0.13 0.61 -0.75 4.39 4.45 2aqaA4 THR 16 HB 0.06 0.07 -0.24 -0.04 4.32 4.17 2aqaA4 THR 16 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2aqaA4 LEU 17 H 0.02 0.16 0.11 -0.55 8.37 8.11 2aqaA4 LEU 17 HA -0.02 0.07 0.26 -0.75 4.35 3.90 2aqaA4 LEU 17 HB2 -0.01 0.04 0.08 -0.04 1.64 1.70 2aqaA4 LEU 17 HB3 -0.02 0.17 0.13 -0.04 1.64 1.88 2aqaA4 LEU 17 HG 0.04 -0.15 0.01 -0.04 1.64 1.49 2aqaA4 LEU 17 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 2aqaA4 LEU 17 HD23 0.04 -0.00 0.06 -0.04 0.89 0.95 2aqaA4 LYS 18 H 0.03 -0.03 -0.50 -0.55 8.42 7.36 2aqaA4 LYS 18 HA 0.01 0.00 0.42 -0.75 4.32 4.00 2aqaA4 LYS 18 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 2aqaA4 LYS 18 HB3 0.03 -0.03 0.05 -0.04 1.79 1.79 2aqaA4 LYS 18 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2aqaA4 LYS 18 HG3 0.01 0.08 -0.12 -0.04 1.46 1.39 2aqaA4 LYS 18 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2aqaA4 LYS 18 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2aqaA4 LYS 18 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2aqaA4 LYS 18 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2aqaA4 LYS 19 H -0.00 0.11 0.27 -0.55 8.42 8.24 2aqaA4 LYS 19 HA -0.00 0.03 0.35 -0.75 4.32 3.94 2aqaA4 LYS 19 HB2 -0.01 0.01 0.18 -0.04 1.87 2.00 2aqaA4 LYS 19 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 2aqaA4 LYS 19 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 2aqaA4 LYS 19 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2aqaA4 LYS 19 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 2aqaA4 LYS 19 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2aqaA4 LYS 19 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 2aqaA4 LYS 19 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2aqaA4 VAL 20 H -0.00 0.07 0.16 -0.55 8.24 7.92 2aqaA4 VAL 20 HA 0.00 0.01 0.43 -0.75 4.13 3.83 2aqaA4 VAL 20 HB 0.00 0.01 0.12 -0.04 2.12 2.22 2aqaA4 VAL 20 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.89 2aqaA4 VAL 20 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2aqaA4 THR 21 H 0.00 0.06 0.16 -0.55 8.28 7.95 2aqaA4 THR 21 HA -0.00 0.16 0.58 -0.75 4.39 4.37 2aqaA4 THR 21 HB 0.00 -0.13 0.19 -0.04 4.32 4.34 2aqaA4 THR 21 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2aqaA4 GLU 22 H 0.00 0.04 0.09 -0.55 8.60 8.19 2aqaA4 GLU 22 HA 0.00 0.02 0.48 -0.75 4.29 4.04 2aqaA4 GLU 22 HB2 0.00 -0.00 0.14 -0.04 2.09 2.19 2aqaA4 GLU 22 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 2aqaA4 GLU 22 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2aqaA4 GLU 22 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 2aqaA4 SER 23 H -0.00 0.09 0.19 -0.55 8.46 8.19 2aqaA4 SER 23 HA -0.00 0.20 0.66 -0.75 4.49 4.60 2aqaA4 SER 23 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.84 2aqaA4 SER 23 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2aqaA4 GLY 24 H -0.00 -0.01 -0.02 -0.55 8.43 7.85 2aqaA4 GLY 24 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2aqaA4 GLY 24 HA3 0.00 0.23 0.81 -0.51 4.01 4.54 2aqaA4 GLU 25 H -0.00 0.41 -0.07 -0.55 8.60 8.39 2aqaA4 GLU 25 HA -0.00 0.14 0.76 -0.75 4.29 4.43 2aqaA4 GLU 25 HB2 -0.00 0.00 -0.20 -0.04 2.09 1.86 2aqaA4 GLU 25 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 2aqaA4 GLU 25 HG2 -0.00 0.08 -0.08 -0.04 2.34 2.30 2aqaA4 GLU 25 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.41 2aqaA4 ILE 26 H -0.00 0.18 0.13 -0.55 8.25 8.02 2aqaA4 ILE 26 HA -0.00 0.20 0.98 -0.75 4.18 4.60 2aqaA4 ILE 26 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 2aqaA4 ILE 26 HG12 -0.00 0.08 -0.10 -0.04 1.49 1.42 2aqaA4 ILE 26 HG13 -0.00 -0.13 -0.37 -0.04 1.21 0.67 2aqaA4 ILE 26 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 2aqaA4 ILE 26 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 2aqaA4 THR 27 H -0.01 0.20 0.17 -0.55 8.28 8.10 2aqaA4 THR 27 HA -0.01 0.17 0.93 -0.75 4.39 4.74 2aqaA4 THR 27 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 2aqaA4 THR 27 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2aqaA4 LYS 28 H -0.01 0.21 0.20 -0.55 8.42 8.27 2aqaA4 LYS 28 HA -0.01 0.19 0.78 -0.75 4.32 4.53 2aqaA4 LYS 28 HB2 -0.00 -0.01 -0.23 -0.04 1.87 1.59 2aqaA4 LYS 28 HB3 -0.00 0.01 -0.07 -0.04 1.79 1.69 2aqaA4 LYS 28 HG2 0.00 0.10 0.11 -0.04 1.46 1.63 2aqaA4 LYS 28 HG3 -0.00 0.04 0.13 -0.04 1.46 1.59 2aqaA4 LYS 28 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2aqaA4 LYS 28 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.57 2aqaA4 LYS 28 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2aqaA4 LYS 28 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2aqaA4 SER 29 H -0.01 0.16 0.16 -0.55 8.46 8.23 2aqaA4 SER 29 HA -0.02 0.18 0.94 -0.75 4.49 4.83 2aqaA4 SER 29 HB2 -0.03 -0.00 0.03 -0.04 3.95 3.91 2aqaA4 SER 29 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 2aqaA4 ALA 30 H -0.02 0.14 0.18 -0.55 8.40 8.16 2aqaA4 ALA 30 HA 0.03 0.19 0.84 -0.75 4.34 4.65 2aqaA4 ALA 30 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 2aqaA4 HIS 31 H 0.08 0.13 0.00 -0.55 8.41 8.08 2aqaA4 HIS 31 HA -0.01 0.07 0.45 -0.75 4.63 4.39 2aqaA4 HIS 31 HB2 -0.00 0.11 -0.40 -0.04 3.26 2.92 2aqaA4 HIS 31 HB3 -0.00 -0.02 0.06 -0.04 3.20 3.19 2aqaA4 HIS 31 HD2 0.00 -0.10 0.09 -0.04 6.97 6.91 2aqaA4 HIS 31 HE1 0.02 -0.11 0.05 -0.04 7.75 7.67 2aqaA4 PRO 32 HA -0.03 0.11 0.44 -0.51 4.44 4.45 2aqaA4 PRO 32 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2aqaA4 PRO 32 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2aqaA4 PRO 32 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 2aqaA4 PRO 32 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2aqaA4 PRO 32 HD2 0.11 0.16 0.11 -0.04 3.68 4.02 2aqaA4 PRO 32 HD3 0.05 0.04 0.10 -0.04 3.65 3.81 2aqaA4 ALA 33 H 0.01 0.09 -0.27 -0.55 8.40 7.68 2aqaA4 ALA 33 HA -0.12 0.18 0.91 -0.75 4.34 4.56 2aqaA4 ALA 33 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2aqaA4 ARG 34 H -0.22 0.28 0.05 -0.55 8.46 8.02 2aqaA4 ARG 34 HA -0.07 -0.03 0.42 -0.75 4.34 3.91 2aqaA4 ARG 34 HB2 -0.19 -0.12 -0.02 -0.04 1.90 1.52 2aqaA4 ARG 34 HB3 -0.93 0.23 -0.00 -0.04 1.80 1.06 2aqaA4 ARG 34 HG2 -0.28 0.01 -0.36 -0.04 1.67 1.00 2aqaA4 ARG 34 HG3 -0.17 0.00 -0.13 -0.04 1.67 1.33 2aqaA4 ARG 34 HD2 -0.52 -0.01 -0.09 -0.04 3.22 2.56 2aqaA4 ARG 34 HD3 -0.15 0.14 -0.06 -0.04 3.22 3.11 2aqaA4 PHE 35 H 0.22 0.08 0.10 -0.55 8.34 8.19 2aqaA4 PHE 35 HA -0.04 0.20 0.74 -0.75 4.62 4.77 2aqaA4 PHE 35 HB2 -0.02 -0.06 0.14 -0.04 3.15 3.17 2aqaA4 PHE 35 HB3 -0.02 0.07 -0.01 -0.04 3.06 3.05 2aqaA4 PHE 35 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.19 2aqaA4 PHE 35 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 2aqaA4 PHE 35 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2aqaA4 SER 36 H 0.14 0.01 -0.02 -0.55 8.46 8.04 2aqaA4 SER 36 HA 0.03 0.09 0.37 -0.75 4.49 4.23 2aqaA4 SER 36 HB2 0.07 -0.06 -0.17 -0.04 3.95 3.75 2aqaA4 SER 36 HB3 0.03 -0.01 0.11 -0.04 3.93 4.03 2aqaA4 PRO 37 HA 0.04 0.16 0.49 -0.51 4.44 4.62 2aqaA4 PRO 37 HB2 0.09 -0.11 0.06 -0.04 2.28 2.27 2aqaA4 PRO 37 HB3 0.11 0.10 0.13 -0.04 2.02 2.32 2aqaA4 PRO 37 HG2 0.07 -0.11 0.13 -0.04 2.03 2.08 2aqaA4 PRO 37 HG3 0.08 0.17 0.06 -0.04 2.03 2.29 2aqaA4 PRO 37 HD2 0.02 0.21 0.04 -0.04 3.68 3.91 2aqaA4 PRO 37 HD3 0.02 0.01 0.02 -0.04 3.65 3.67 2aqaA4 ASP 38 H 0.04 0.16 0.00 -0.55 8.40 8.06 2aqaA4 ASP 38 HA 0.05 0.03 0.28 -0.75 4.63 4.24 2aqaA4 ASP 38 HB2 -0.01 0.02 -0.26 -0.04 2.71 2.41 2aqaA4 ASP 38 HB3 -0.08 0.27 0.09 -0.04 2.70 2.94 2aqaA4 ASP 39 H 0.08 0.01 -0.50 -0.55 8.40 7.44 2aqaA4 ASP 39 HA 0.18 0.18 0.47 -0.75 4.63 4.70 2aqaA4 ASP 39 HB2 0.11 0.04 0.06 -0.04 2.71 2.88 2aqaA4 ASP 39 HB3 0.08 0.05 0.02 -0.04 2.70 2.80 2aqaA4 LYS 40 H 0.13 -0.00 -0.25 -0.55 8.42 7.74 2aqaA4 LYS 40 HA 0.06 0.18 0.50 -0.75 4.32 4.31 2aqaA4 LYS 40 HB2 0.07 -0.01 -0.06 -0.04 1.87 1.83 2aqaA4 LYS 40 HB3 0.04 0.08 0.07 -0.04 1.79 1.95 2aqaA4 LYS 40 HG2 0.05 0.07 -0.03 -0.04 1.46 1.52 2aqaA4 LYS 40 HG3 0.07 0.00 -0.08 -0.04 1.46 1.41 2aqaA4 LYS 40 HD2 0.10 -0.21 0.01 -0.04 1.69 1.55 2aqaA4 LYS 40 HD3 0.07 0.03 -0.02 -0.04 1.68 1.72 2aqaA4 LYS 40 HE2 0.13 0.05 -0.05 -0.04 2.99 3.09 2aqaA4 LYS 40 HE3 0.12 -0.04 -0.02 -0.04 2.99 3.01 2aqaA4 TYR 41 H 0.40 0.19 -0.78 -0.55 8.29 7.55 2aqaA4 TYR 41 HA 0.01 0.01 0.28 -0.75 4.56 4.11 2aqaA4 TYR 41 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 2aqaA4 TYR 41 HB3 0.01 0.14 0.14 -0.04 2.98 3.23 2aqaA4 TYR 41 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.99 2aqaA4 TYR 41 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2aqaA4 SER 42 H -0.40 0.16 -0.52 -0.55 8.46 7.16 2aqaA4 SER 42 HA -0.41 0.15 0.76 -0.75 4.49 4.24 2aqaA4 SER 42 HB2 -1.12 0.07 0.04 -0.04 3.95 2.90 2aqaA4 SER 42 HB3 -0.29 -0.05 -0.01 -0.04 3.93 3.54 2aqaA4 ARG 43 H -0.14 0.15 0.19 -0.55 8.46 8.11 2aqaA4 ARG 43 HA -0.06 0.24 0.62 -0.75 4.34 4.39 2aqaA4 ARG 43 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 2aqaA4 ARG 43 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2aqaA4 ARG 43 HG2 -0.06 0.04 -0.01 -0.04 1.67 1.61 2aqaA4 ARG 43 HG3 -0.04 0.01 0.04 -0.04 1.67 1.64 2aqaA4 ARG 43 HD2 -0.03 0.02 0.04 -0.04 3.22 3.21 2aqaA4 ARG 43 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2aqaA4 GLN 44 H -0.09 0.06 -0.02 -0.55 8.47 7.87 2aqaA4 GLN 44 HA -0.03 0.07 0.37 -0.75 4.36 4.01 2aqaA4 GLN 44 HB2 -0.02 0.07 0.06 -0.04 2.15 2.21 2aqaA4 GLN 44 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 2aqaA4 GLN 44 HG2 -0.08 -0.13 -0.06 -0.04 2.40 2.09 2aqaA4 GLN 44 HG3 -0.02 0.11 -0.32 -0.04 2.39 2.11 2aqaA4 GLN 44 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 2aqaA4 GLN 44 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2aqaA4 ARG 45 H -0.05 0.09 -0.69 -0.55 8.46 7.26 2aqaA4 ARG 45 HA -0.01 0.03 0.26 -0.75 4.34 3.87 2aqaA4 ARG 45 HB2 -0.00 0.00 0.03 -0.04 1.90 1.89 2aqaA4 ARG 45 HB3 -0.02 0.14 0.00 -0.04 1.80 1.88 2aqaA4 ARG 45 HG2 -0.00 0.04 -0.26 -0.04 1.67 1.40 2aqaA4 ARG 45 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 2aqaA4 ARG 45 HD2 0.03 -0.06 -0.15 -0.04 3.22 3.00 2aqaA4 ARG 45 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2aqaA4 VAL 46 H -0.02 0.46 -0.43 -0.55 8.24 7.70 2aqaA4 VAL 46 HA -0.01 0.05 0.48 -0.75 4.13 3.89 2aqaA4 VAL 46 HB -0.02 0.06 0.11 -0.04 2.12 2.23 2aqaA4 VAL 46 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2aqaA4 VAL 46 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 2aqaA4 THR 47 H -0.02 0.11 -0.10 -0.55 8.28 7.73 2aqaA4 THR 47 HA -0.01 -0.06 0.37 -0.75 4.39 3.94 2aqaA4 THR 47 HB -0.01 0.02 0.08 -0.04 4.32 4.38 2aqaA4 THR 47 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2aqaA4 LEU 48 H -0.00 0.06 0.22 -0.55 8.37 8.10 2aqaA4 LEU 48 HA 0.00 0.05 0.42 -0.75 4.35 4.07 2aqaA4 LEU 48 HB2 -0.00 0.01 0.19 -0.04 1.64 1.80 2aqaA4 LEU 48 HB3 0.01 -0.04 0.09 -0.04 1.64 1.65 2aqaA4 LEU 48 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 2aqaA4 LEU 48 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2aqaA4 LEU 48 HD23 0.02 0.03 -0.21 -0.04 0.89 0.68 2aqaA4 LYS 49 H 0.02 0.15 0.21 -0.55 8.42 8.25 2aqaA4 LYS 49 HA 0.04 -0.00 0.45 -0.75 4.32 4.06 2aqaA4 LYS 49 HB2 0.08 0.11 0.18 -0.04 1.87 2.20 2aqaA4 LYS 49 HB3 0.17 -0.02 0.14 -0.04 1.79 2.04 2aqaA4 LYS 49 HG2 0.16 -0.22 0.00 -0.04 1.46 1.36 2aqaA4 LYS 49 HG3 0.08 0.04 0.08 -0.04 1.46 1.62 2aqaA4 LYS 49 HD2 0.13 0.08 0.03 -0.04 1.69 1.89 2aqaA4 LYS 49 HD3 0.41 -0.02 0.03 -0.04 1.68 2.06 2aqaA4 LYS 49 HE2 0.09 -0.06 0.02 -0.04 2.99 2.99 2aqaA4 LYS 49 HE3 0.08 0.03 0.01 -0.04 2.99 3.07 2aqaA4 LYS 50 H 0.03 0.12 0.22 -0.55 8.42 8.24 2aqaA4 LYS 50 HA 0.03 0.19 0.47 -0.75 4.32 4.26 2aqaA4 LYS 50 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 2aqaA4 LYS 50 HB3 0.01 0.02 0.00 -0.04 1.79 1.77 2aqaA4 LYS 50 HG2 0.01 0.14 0.02 -0.04 1.46 1.60 2aqaA4 LYS 50 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2aqaA4 LYS 50 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2aqaA4 LYS 50 HD3 0.01 0.05 0.00 -0.04 1.68 1.71 2aqaA4 LYS 50 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2aqaA4 LYS 50 HE3 0.01 0.06 -0.03 -0.04 2.99 2.98 2aqaA4 ARG 51 H 0.03 -0.03 -0.11 -0.55 8.46 7.81 2aqaA4 ARG 51 HA -0.04 0.07 0.31 -0.75 4.34 3.93 2aqaA4 ARG 51 HB2 -0.03 -0.00 0.09 -0.04 1.90 1.92 2aqaA4 ARG 51 HB3 -0.04 -0.09 0.08 -0.04 1.80 1.72 2aqaA4 ARG 51 HG2 -0.19 -0.01 -0.03 -0.04 1.67 1.40 2aqaA4 ARG 51 HG3 -0.25 0.01 -0.22 -0.04 1.67 1.16 2aqaA4 ARG 51 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 2aqaA4 ARG 51 HD3 -0.10 -0.00 -0.02 -0.04 3.22 3.06 2aqaA4 PHE 52 H 0.18 0.02 -0.20 -0.55 8.34 7.78 2aqaA4 PHE 52 HA -0.00 -0.08 0.39 -0.75 4.62 4.17 2aqaA4 PHE 52 HB2 -0.01 0.05 0.11 -0.04 3.15 3.27 2aqaA4 PHE 52 HB3 -0.01 0.04 0.03 -0.04 3.06 3.08 2aqaA4 PHE 52 HD2 -0.00 -0.02 0.03 -0.04 7.28 7.25 2aqaA4 PHE 52 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 2aqaA4 PHE 52 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 2aqaA4 GLY 53 H 0.03 0.05 0.28 -0.55 8.43 8.24 2aqaA4 GLY 53 HA2 0.06 0.18 0.70 -0.51 4.01 4.44 2aqaA4 GLY 53 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 2aqaA4 LEU 54 H 0.09 0.03 0.10 -0.55 8.37 8.04 2aqaA4 LEU 54 HA 0.02 0.17 0.75 -0.75 4.35 4.54 2aqaA4 LEU 54 HB2 0.07 -0.04 0.13 -0.04 1.64 1.75 2aqaA4 LEU 54 HB3 0.04 0.01 -0.02 -0.04 1.64 1.63 2aqaA4 LEU 54 HG 0.00 0.00 0.01 -0.04 1.64 1.61 2aqaA4 LEU 54 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2aqaA4 LEU 54 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2aqaA4 VAL 55 H 0.02 0.16 0.02 -0.55 8.24 7.89 2aqaA4 VAL 55 HA 0.02 0.17 0.78 -0.75 4.13 4.35 2aqaA4 VAL 55 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 2aqaA4 VAL 55 HG13 0.02 0.05 -0.17 -0.04 0.97 0.83 2aqaA4 VAL 55 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2aqaA4 PRO 56 HA 0.01 0.10 0.43 -0.51 4.44 4.47 2aqaA4 PRO 56 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 2aqaA4 PRO 56 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2aqaA4 PRO 56 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2aqaA4 PRO 56 HG3 0.03 0.04 -0.01 -0.04 2.03 2.06 2aqaA4 PRO 56 HD2 0.03 0.20 -0.04 -0.04 3.68 3.83 2aqaA4 PRO 56 HD3 0.03 0.03 -0.23 -0.04 3.65 3.44 2aqaA4 GLY 57 H 0.01 0.03 -0.39 -0.55 8.43 7.54 2aqaA4 GLY 57 HA2 0.01 0.24 0.88 -0.51 4.01 4.62 2aqaA4 GLY 57 HA3 0.01 -0.04 0.28 -0.51 4.01 3.74 2aqaA4 GLN 58 H 0.01 0.18 0.01 -0.55 8.47 8.12 2aqaA4 GLN 58 HA 0.01 0.30 0.70 -0.75 4.36 4.62 2aqaA4 GLN 58 HB2 0.00 0.02 -0.15 -0.04 2.15 1.98 2aqaA4 GLN 58 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 2aqaA4 GLN 58 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 2aqaA4 GLN 58 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2aqaA4 GLN 58 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2aqaA4 GLN 58 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67