============================================================================= 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 3 0.900 17.198 4.599 -1.211 -99.200 -91.000 TYR 18 0.840 10.923 3.512 -1.907 -99.200 -91.000 PHE 39 1.000 -0.295 -10.346 -17.638 -99.200 -91.000 TRP 45 1.040 11.627 -5.455 -24.455 -99.200 -91.000 TRP6 45 1.020 13.747 -6.400 -24.035 -99.200 -91.000 TYR 48 0.840 12.518 -11.293 -25.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqcA4 GLY -2 HA2 -0.06 -0.05 0.18 -0.51 4.01 3.57 2aqcA4 GLY -2 HA3 -0.06 0.05 0.20 -0.51 4.01 3.69 2aqcA4 SER -1 H -0.24 0.30 0.06 -0.55 8.46 8.03 2aqcA4 SER -1 HA -0.07 0.18 0.86 -0.75 4.49 4.70 2aqcA4 SER -1 HB2 -0.19 0.02 0.09 -0.04 3.95 3.83 2aqcA4 SER -1 HB3 -0.07 -0.00 0.14 -0.04 3.93 3.97 2aqcA4 HIS 0 H -0.07 -0.04 -0.12 -0.55 8.41 7.63 2aqcA4 HIS 0 HA -0.27 0.29 0.91 -0.75 4.63 4.80 2aqcA4 HIS 0 HB2 -0.09 -0.06 0.07 -0.04 3.26 3.13 2aqcA4 HIS 0 HB3 -0.17 0.06 -0.03 -0.04 3.20 3.02 2aqcA4 HIS 0 HD2 -0.17 0.27 -0.03 -0.04 6.97 7.00 2aqcA4 HIS 0 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2aqcA4 MET 1 H 0.00 -0.04 0.06 -0.55 8.47 7.94 2aqcA4 MET 1 HA -0.01 0.12 0.39 -0.75 4.52 4.27 2aqcA4 MET 1 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 2aqcA4 MET 1 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.00 2aqcA4 MET 1 HG2 -0.00 0.03 0.03 -0.04 2.63 2.64 2aqcA4 MET 1 HG3 0.00 0.05 0.03 -0.04 2.56 2.61 2aqcA4 MET 1 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 2aqcA4 VAL 2 H -0.03 -0.07 -0.46 -0.55 8.24 7.13 2aqcA4 VAL 2 HA -0.01 0.14 0.64 -0.75 4.13 4.14 2aqcA4 VAL 2 HB -0.02 -0.13 0.11 -0.04 2.12 2.04 2aqcA4 VAL 2 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2aqcA4 VAL 2 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.79 2aqcA4 GLU 3 H -0.01 0.13 0.11 -0.55 8.60 8.28 2aqcA4 GLU 3 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 2aqcA4 GLU 3 HB2 -0.03 0.30 0.02 -0.04 2.09 2.34 2aqcA4 GLU 3 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 2aqcA4 GLU 3 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2aqcA4 GLU 3 HG3 -0.02 -0.07 -0.51 -0.04 2.34 1.70 2aqcA4 MET 4 H 0.00 0.04 -0.33 -0.55 8.47 7.64 2aqcA4 MET 4 HA 0.05 0.18 0.23 -0.75 4.52 4.22 2aqcA4 MET 4 HB2 0.02 -0.09 -0.00 -0.04 2.15 2.04 2aqcA4 MET 4 HB3 0.03 0.04 0.02 -0.04 2.03 2.09 2aqcA4 MET 4 HG2 -0.00 -0.00 -0.10 -0.04 2.63 2.49 2aqcA4 MET 4 HG3 0.01 -0.06 0.04 -0.04 2.56 2.51 2aqcA4 MET 4 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 2aqcA4 ARG 5 H 0.02 -0.10 -0.50 -0.55 8.46 7.33 2aqcA4 ARG 5 HA 0.03 0.06 0.35 -0.75 4.34 4.02 2aqcA4 ARG 5 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 2aqcA4 ARG 5 HB3 0.02 -0.05 0.06 -0.04 1.80 1.78 2aqcA4 ARG 5 HG2 0.02 -0.15 -0.05 -0.04 1.67 1.45 2aqcA4 ARG 5 HG3 0.02 0.11 -0.20 -0.04 1.67 1.57 2aqcA4 ARG 5 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2aqcA4 ARG 5 HD3 0.01 0.02 -0.04 -0.04 3.22 3.18 2aqcA4 MET 6 H 0.05 0.38 -0.50 -0.55 8.47 7.86 2aqcA4 MET 6 HA 0.04 -0.01 0.47 -0.75 4.52 4.27 2aqcA4 MET 6 HB2 0.08 0.02 0.09 -0.04 2.15 2.30 2aqcA4 MET 6 HB3 0.06 -0.10 0.08 -0.04 2.03 2.03 2aqcA4 MET 6 HG2 0.16 0.12 -0.08 -0.04 2.63 2.79 2aqcA4 MET 6 HG3 0.30 0.06 -0.02 -0.04 2.56 2.86 2aqcA4 MET 6 HE3 0.10 -0.05 -0.10 -0.04 2.10 2.00 2aqcA4 LYS 7 H 0.06 0.48 0.35 -0.55 8.42 8.76 2aqcA4 LYS 7 HA 0.01 0.23 0.81 -0.75 4.32 4.61 2aqcA4 LYS 7 HB2 -0.03 -0.05 -0.29 -0.04 1.87 1.46 2aqcA4 LYS 7 HB3 -0.00 0.07 -0.25 -0.04 1.79 1.56 2aqcA4 LYS 7 HG2 0.01 0.23 0.05 -0.04 1.46 1.70 2aqcA4 LYS 7 HG3 -0.01 -0.14 -0.29 -0.04 1.46 0.97 2aqcA4 LYS 7 HD2 0.01 0.09 -0.10 -0.04 1.69 1.66 2aqcA4 LYS 7 HD3 0.01 -0.16 -0.11 -0.04 1.68 1.37 2aqcA4 LYS 7 HE2 -0.01 0.07 -0.15 -0.04 2.99 2.86 2aqcA4 LYS 7 HE3 -0.00 0.01 -0.15 -0.04 2.99 2.81 2aqcA4 LYS 8 H -0.12 0.83 0.26 -0.55 8.42 8.83 2aqcA4 LYS 8 HA -0.26 0.27 0.84 -0.75 4.32 4.41 2aqcA4 LYS 8 HB2 -1.14 0.04 -0.27 -0.04 1.87 0.46 2aqcA4 LYS 8 HB3 -0.40 0.04 -0.08 -0.04 1.79 1.31 2aqcA4 LYS 8 HG2 -0.31 -0.10 -0.32 -0.04 1.46 0.69 2aqcA4 LYS 8 HG3 -0.68 -0.07 -0.84 -0.04 1.46 -0.16 2aqcA4 LYS 8 HD2 -0.32 0.23 -0.12 -0.04 1.69 1.43 2aqcA4 LYS 8 HD3 -0.95 0.01 -0.14 -0.04 1.68 0.56 2aqcA4 LYS 8 HE2 -0.24 -0.02 -0.20 -0.04 2.99 2.49 2aqcA4 LYS 8 HE3 -0.17 0.01 -0.14 -0.04 2.99 2.65 2aqcA4 CYS 9 H -0.15 0.50 0.22 -0.55 8.50 8.51 2aqcA4 CYS 9 HA -0.07 0.21 0.62 -0.75 4.58 4.58 2aqcA4 CYS 9 HB2 -0.06 0.13 0.18 -0.04 2.97 3.18 2aqcA4 CYS 9 HB3 -0.07 -0.45 0.38 -0.04 2.97 2.79 2aqcA4 PRO 10 HA -0.07 0.15 0.30 -0.51 4.44 4.31 2aqcA4 PRO 10 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 2aqcA4 PRO 10 HB3 -0.05 0.07 0.06 -0.04 2.02 2.06 2aqcA4 PRO 10 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.96 2aqcA4 PRO 10 HG3 -0.04 0.06 0.02 -0.04 2.03 2.03 2aqcA4 PRO 10 HD2 -0.05 0.16 0.32 -0.04 3.68 4.07 2aqcA4 PRO 10 HD3 -0.06 0.18 0.42 -0.04 3.65 4.15 2aqcA4 LYS 11 H -0.05 -0.12 -0.57 -0.55 8.42 7.12 2aqcA4 LYS 11 HA -0.03 0.24 0.72 -0.75 4.32 4.49 2aqcA4 LYS 11 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.78 2aqcA4 LYS 11 HB3 -0.02 -0.00 -0.08 -0.04 1.79 1.65 2aqcA4 LYS 11 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2aqcA4 LYS 11 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 2aqcA4 LYS 11 HD2 -0.02 0.10 -0.12 -0.04 1.69 1.61 2aqcA4 LYS 11 HD3 -0.03 -0.06 -0.17 -0.04 1.68 1.38 2aqcA4 LYS 11 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 2aqcA4 LYS 11 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2aqcA4 CYS 12 H -0.04 -0.16 -0.03 -0.55 8.50 7.72 2aqcA4 CYS 12 HA -0.03 0.28 0.88 -0.75 4.58 4.95 2aqcA4 CYS 12 HB2 -0.03 -0.20 0.15 -0.04 2.97 2.85 2aqcA4 CYS 12 HB3 -0.02 0.09 0.02 -0.04 2.97 3.02 2aqcA4 GLY 13 H -0.07 -0.22 0.26 -0.55 8.43 7.86 2aqcA4 GLY 13 HA2 -0.14 0.16 0.25 -0.51 4.01 3.78 2aqcA4 GLY 13 HA3 -0.07 0.25 0.93 -0.51 4.01 4.61 2aqcA4 LEU 14 H -0.08 -0.17 0.27 -0.55 8.37 7.84 2aqcA4 LEU 14 HA -0.01 0.22 0.83 -0.75 4.35 4.65 2aqcA4 LEU 14 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 2aqcA4 LEU 14 HB3 -0.03 -0.19 0.20 -0.04 1.64 1.59 2aqcA4 LEU 14 HG 0.00 0.01 -0.37 -0.04 1.64 1.25 2aqcA4 LEU 14 HD13 0.05 0.03 0.11 -0.04 0.93 1.09 2aqcA4 LEU 14 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2aqcA4 TYR 15 H 0.15 0.16 0.24 -0.55 8.29 8.29 2aqcA4 TYR 15 HA -0.02 0.27 0.86 -0.75 4.56 4.92 2aqcA4 TYR 15 HB2 -0.03 -0.05 0.19 -0.04 3.06 3.13 2aqcA4 TYR 15 HB3 -0.00 0.04 0.05 -0.04 2.98 3.02 2aqcA4 TYR 15 HD2 -0.08 0.01 -0.00 -0.04 7.15 7.03 2aqcA4 TYR 15 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.65 2aqcA4 THR 16 H 0.10 0.77 0.42 -0.55 8.28 9.02 2aqcA4 THR 16 HA 0.07 0.10 0.46 -0.75 4.39 4.27 2aqcA4 THR 16 HB 0.03 0.25 -0.08 -0.04 4.32 4.48 2aqcA4 THR 16 HG23 0.00 -0.04 -0.22 -0.04 1.22 0.92 2aqcA4 LEU 17 H 0.03 0.16 0.22 -0.55 8.37 8.23 2aqcA4 LEU 17 HA 0.03 0.23 0.96 -0.75 4.35 4.81 2aqcA4 LEU 17 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 2aqcA4 LEU 17 HB3 0.02 0.06 0.16 -0.04 1.64 1.83 2aqcA4 LEU 17 HG 0.05 -0.01 -0.32 -0.04 1.64 1.32 2aqcA4 LEU 17 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 2aqcA4 LEU 17 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 2aqcA4 LYS 18 H 0.02 0.03 0.12 -0.55 8.42 8.03 2aqcA4 LYS 18 HA 0.01 0.20 0.55 -0.75 4.32 4.32 2aqcA4 LYS 18 HB2 0.01 0.08 0.09 -0.04 1.87 2.00 2aqcA4 LYS 18 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2aqcA4 LYS 18 HG2 0.01 -0.15 0.13 -0.04 1.46 1.41 2aqcA4 LYS 18 HG3 0.01 0.07 0.06 -0.04 1.46 1.55 2aqcA4 LYS 18 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 2aqcA4 LYS 18 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 2aqcA4 LYS 18 HE2 0.01 0.02 0.06 -0.04 2.99 3.03 2aqcA4 LYS 18 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2aqcA4 GLU 19 H 0.01 0.02 -0.63 -0.55 8.60 7.44 2aqcA4 GLU 19 HA -0.00 0.05 0.16 -0.75 4.29 3.74 2aqcA4 GLU 19 HB2 -0.00 0.23 0.07 -0.04 2.09 2.35 2aqcA4 GLU 19 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 2aqcA4 GLU 19 HG2 0.00 -0.00 -0.17 -0.04 2.34 2.13 2aqcA4 GLU 19 HG3 0.00 0.06 -0.36 -0.04 2.34 2.01 2aqcA4 ILE 20 H -0.00 -0.00 -0.77 -0.55 8.25 6.93 2aqcA4 ILE 20 HA -0.01 0.09 0.59 -0.75 4.18 4.10 2aqcA4 ILE 20 HB -0.00 -0.01 -0.20 -0.04 1.89 1.64 2aqcA4 ILE 20 HG12 -0.00 0.06 -0.71 -0.04 1.49 0.80 2aqcA4 ILE 20 HG13 -0.00 0.00 -0.16 -0.04 1.21 1.01 2aqcA4 ILE 20 HG23 -0.01 -0.02 -0.39 -0.04 0.93 0.48 2aqcA4 ILE 20 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.78 2aqcA4 CYS 21 H -0.01 0.50 -0.06 -0.55 8.50 8.38 2aqcA4 CYS 21 HA -0.01 0.21 0.68 -0.75 4.58 4.71 2aqcA4 CYS 21 HB2 -0.03 0.12 0.14 -0.04 2.97 3.17 2aqcA4 CYS 21 HB3 -0.02 -0.30 0.35 -0.04 2.97 2.96 2aqcA4 PRO 22 HA -0.00 0.13 0.29 -0.51 4.44 4.35 2aqcA4 PRO 22 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2aqcA4 PRO 22 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 2aqcA4 PRO 22 HG2 0.01 0.03 0.01 -0.04 2.03 2.03 2aqcA4 PRO 22 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2aqcA4 PRO 22 HD2 -0.00 0.01 0.25 -0.04 3.68 3.90 2aqcA4 PRO 22 HD3 0.00 0.39 0.28 -0.04 3.65 4.29 2aqcA4 LYS 23 H -0.01 -0.11 -0.58 -0.55 8.42 7.17 2aqcA4 LYS 23 HA -0.00 0.21 0.60 -0.75 4.32 4.37 2aqcA4 LYS 23 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.83 2aqcA4 LYS 23 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 2aqcA4 LYS 23 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 2aqcA4 LYS 23 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.47 2aqcA4 LYS 23 HD2 0.00 0.07 -0.03 -0.04 1.69 1.70 2aqcA4 LYS 23 HD3 0.00 -0.07 -0.09 -0.04 1.68 1.48 2aqcA4 LYS 23 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2aqcA4 LYS 23 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2aqcA4 CYS 24 H -0.01 -0.12 0.04 -0.55 8.50 7.86 2aqcA4 CYS 24 HA -0.01 0.26 0.79 -0.75 4.58 4.87 2aqcA4 CYS 24 HB2 -0.01 0.08 0.00 -0.04 2.97 3.00 2aqcA4 CYS 24 HB3 -0.01 0.02 0.01 -0.04 2.97 2.94 2aqcA4 GLY 25 H -0.01 -0.09 0.16 -0.55 8.43 7.94 2aqcA4 GLY 25 HA2 -0.01 0.14 0.25 -0.51 4.01 3.89 2aqcA4 GLY 25 HA3 -0.01 0.21 0.82 -0.51 4.01 4.53 2aqcA4 GLU 26 H -0.01 -0.10 0.19 -0.55 8.60 8.13 2aqcA4 GLU 26 HA -0.01 0.25 0.94 -0.75 4.29 4.72 2aqcA4 GLU 26 HB2 -0.01 0.07 -0.04 -0.04 2.09 2.06 2aqcA4 GLU 26 HB3 -0.02 -0.16 0.10 -0.04 1.99 1.87 2aqcA4 GLU 26 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2aqcA4 GLU 26 HG3 -0.02 0.22 -0.18 -0.04 2.34 2.32 2aqcA4 LYS 27 H -0.01 0.15 0.16 -0.55 8.42 8.17 2aqcA4 LYS 27 HA -0.01 0.14 0.53 -0.75 4.32 4.23 2aqcA4 LYS 27 HB2 -0.01 0.00 0.18 -0.04 1.87 2.00 2aqcA4 LYS 27 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 2aqcA4 LYS 27 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 2aqcA4 LYS 27 HG3 -0.01 0.16 0.15 -0.04 1.46 1.71 2aqcA4 LYS 27 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2aqcA4 LYS 27 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2aqcA4 LYS 27 HE2 -0.01 0.07 0.10 -0.04 2.99 3.10 2aqcA4 LYS 27 HE3 -0.00 0.01 0.08 -0.04 2.99 3.04 2aqcA4 THR 28 H -0.02 0.41 -0.13 -0.55 8.28 7.99 2aqcA4 THR 28 HA -0.04 0.07 0.59 -0.75 4.39 4.26 2aqcA4 THR 28 HB -0.05 0.06 -0.37 -0.04 4.32 3.92 2aqcA4 THR 28 HG23 -0.05 -0.01 -0.36 -0.04 1.22 0.76 2aqcA4 VAL 29 H -0.06 0.78 0.28 -0.55 8.24 8.69 2aqcA4 VAL 29 HA -0.02 0.16 0.83 -0.75 4.13 4.34 2aqcA4 VAL 29 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 2aqcA4 VAL 29 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.72 2aqcA4 VAL 29 HG23 -0.05 0.06 -0.08 -0.04 0.95 0.84 2aqcA4 ILE 30 H -0.02 0.13 0.12 -0.55 8.25 7.94 2aqcA4 ILE 30 HA -0.01 0.16 0.56 -0.75 4.18 4.14 2aqcA4 ILE 30 HB -0.00 -0.04 0.10 -0.04 1.89 1.91 2aqcA4 ILE 30 HG12 -0.00 -0.10 0.11 -0.04 1.49 1.46 2aqcA4 ILE 30 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 2aqcA4 ILE 30 HG23 0.02 0.05 -0.08 -0.04 0.93 0.88 2aqcA4 ILE 30 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 2aqcA4 PRO 31 HA -0.05 0.06 0.35 -0.51 4.44 4.28 2aqcA4 PRO 31 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2aqcA4 PRO 31 HB3 -0.19 -0.02 0.02 -0.04 2.02 1.79 2aqcA4 PRO 31 HG2 0.12 0.09 -0.04 -0.04 2.03 2.16 2aqcA4 PRO 31 HG3 -0.19 0.00 -0.11 -0.04 2.03 1.69 2aqcA4 PRO 31 HD2 0.02 0.25 0.27 -0.04 3.68 4.18 2aqcA4 PRO 31 HD3 -0.10 0.06 0.38 -0.04 3.65 3.95 2aqcA4 LYS 32 H 0.02 0.04 -0.56 -0.55 8.42 7.36 2aqcA4 LYS 32 HA 0.02 0.20 0.88 -0.75 4.32 4.67 2aqcA4 LYS 32 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 2aqcA4 LYS 32 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 2aqcA4 LYS 32 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 2aqcA4 LYS 32 HG3 0.03 -0.02 0.09 -0.04 1.46 1.51 2aqcA4 LYS 32 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2aqcA4 LYS 32 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2aqcA4 LYS 32 HE2 0.03 0.30 -0.10 -0.04 2.99 3.18 2aqcA4 LYS 32 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2aqcA4 PRO 33 HA 0.01 0.04 0.40 -0.51 4.44 4.38 2aqcA4 PRO 33 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 2aqcA4 PRO 33 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.05 2aqcA4 PRO 33 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.97 2aqcA4 PRO 33 HG3 -0.01 -0.04 0.00 -0.04 2.03 1.94 2aqcA4 PRO 33 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 2aqcA4 PRO 33 HD3 -0.01 0.16 -0.46 -0.04 3.65 3.30 2aqcA4 PRO 34 HA 0.03 0.08 0.38 -0.51 4.44 4.42 2aqcA4 PRO 34 HB2 0.05 0.01 0.12 -0.04 2.28 2.42 2aqcA4 PRO 34 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2aqcA4 PRO 34 HG2 0.04 0.10 -0.03 -0.04 2.03 2.10 2aqcA4 PRO 34 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 2aqcA4 PRO 34 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2aqcA4 PRO 34 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2aqcA4 LYS 35 H 0.05 0.06 0.11 -0.55 8.42 8.08 2aqcA4 LYS 35 HA 0.06 0.11 0.45 -0.75 4.32 4.19 2aqcA4 LYS 35 HB2 0.07 0.02 0.04 -0.04 1.87 1.96 2aqcA4 LYS 35 HB3 0.09 -0.08 0.12 -0.04 1.79 1.89 2aqcA4 LYS 35 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2aqcA4 LYS 35 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 2aqcA4 LYS 35 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 2aqcA4 LYS 35 HD3 0.04 0.06 -0.07 -0.04 1.68 1.67 2aqcA4 LYS 35 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2aqcA4 LYS 35 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2aqcA4 PHE 36 H 0.16 0.11 0.11 -0.55 8.34 8.16 2aqcA4 PHE 36 HA 0.02 -0.00 0.28 -0.75 4.62 4.17 2aqcA4 PHE 36 HB2 0.01 -0.06 -0.14 -0.04 3.15 2.93 2aqcA4 PHE 36 HB3 0.01 0.17 0.05 -0.04 3.06 3.26 2aqcA4 PHE 36 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 2aqcA4 PHE 36 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 2aqcA4 PHE 36 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2aqcA4 SER 37 H -0.00 0.00 -0.19 -0.55 8.46 7.72 2aqcA4 SER 37 HA -0.05 0.20 0.64 -0.75 4.49 4.52 2aqcA4 SER 37 HB2 -0.01 0.01 0.00 -0.04 3.95 3.91 2aqcA4 SER 37 HB3 -0.03 -0.20 -0.02 -0.04 3.93 3.64 2aqcA4 LEU 38 H -0.08 0.20 0.15 -0.55 8.37 8.09 2aqcA4 LEU 38 HA -0.13 0.12 0.43 -0.75 4.35 4.02 2aqcA4 LEU 38 HB2 -0.07 0.01 0.12 -0.04 1.64 1.65 2aqcA4 LEU 38 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 2aqcA4 LEU 38 HG -0.05 0.06 -0.00 -0.04 1.64 1.60 2aqcA4 LEU 38 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 2aqcA4 LEU 38 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2aqcA4 GLU 39 H -0.05 0.02 -0.19 -0.55 8.60 7.84 2aqcA4 GLU 39 HA -0.04 0.09 0.29 -0.75 4.29 3.88 2aqcA4 GLU 39 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.96 2aqcA4 GLU 39 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.92 2aqcA4 GLU 39 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2aqcA4 GLU 39 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.23 2aqcA4 ASP 40 H -0.06 0.10 -0.75 -0.55 8.40 7.15 2aqcA4 ASP 40 HA -0.06 -0.03 0.31 -0.75 4.63 4.10 2aqcA4 ASP 40 HB2 -0.04 0.20 0.02 -0.04 2.71 2.84 2aqcA4 ASP 40 HB3 -0.00 -0.32 0.03 -0.04 2.70 2.37 2aqcA4 ARG 41 H -0.14 0.06 0.17 -0.55 8.46 8.00 2aqcA4 ARG 41 HA -0.13 0.21 0.44 -0.75 4.34 4.10 2aqcA4 ARG 41 HB2 -0.58 -0.19 0.21 -0.04 1.90 1.29 2aqcA4 ARG 41 HB3 -0.60 0.05 0.05 -0.04 1.80 1.25 2aqcA4 ARG 41 HG2 -0.20 0.12 0.08 -0.04 1.67 1.63 2aqcA4 ARG 41 HG3 -0.25 -0.02 0.12 -0.04 1.67 1.48 2aqcA4 ARG 41 HD2 -0.25 0.03 0.03 -0.04 3.22 2.98 2aqcA4 ARG 41 HD3 -0.56 -0.04 0.03 -0.04 3.22 2.61 2aqcA4 TRP 42 H -0.11 0.02 0.06 -0.55 7.97 7.39 2aqcA4 TRP 42 HA 0.00 0.30 0.72 -0.75 4.62 4.89 2aqcA4 TRP 42 HB2 0.10 -0.10 0.01 -0.04 3.23 3.20 2aqcA4 TRP 42 HB3 0.08 -0.03 0.05 -0.04 3.23 3.29 2aqcA4 TRP 42 HD1 -0.04 0.12 -0.11 -0.04 7.22 7.15 2aqcA4 TRP 42 HE1 -0.07 0.04 -0.04 -0.04 10.20 10.09 2aqcA4 TRP 42 HE3 0.18 -0.08 -0.12 -0.04 7.59 7.52 2aqcA4 TRP 42 HZ2 -0.09 0.03 -0.02 -0.04 7.44 7.32 2aqcA4 TRP 42 HZ3 0.07 0.05 -0.03 -0.04 7.13 7.17 2aqcA4 TRP 42 HH2 -0.06 0.03 -0.01 -0.04 7.19 7.11 2aqcA4 GLY 43 H 0.13 -0.01 -0.19 -0.55 8.43 7.81 2aqcA4 GLY 43 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 2aqcA4 GLY 43 HA3 0.04 0.25 0.35 -0.51 4.01 4.14 2aqcA4 LYS 44 H 0.12 0.47 0.35 -0.55 8.42 8.80 2aqcA4 LYS 44 HA 0.13 0.07 0.37 -0.75 4.32 4.13 2aqcA4 LYS 44 HB2 0.09 0.02 0.06 -0.04 1.87 1.99 2aqcA4 LYS 44 HB3 0.10 0.04 0.15 -0.04 1.79 2.04 2aqcA4 LYS 44 HG2 0.13 0.23 0.20 -0.04 1.46 1.98 2aqcA4 LYS 44 HG3 0.17 -0.06 -0.07 -0.04 1.46 1.45 2aqcA4 LYS 44 HD2 0.07 0.00 0.04 -0.04 1.69 1.76 2aqcA4 LYS 44 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 2aqcA4 LYS 44 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.97 2aqcA4 LYS 44 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2aqcA4 TYR 45 H 0.32 0.17 -0.69 -0.55 8.29 7.54 2aqcA4 TYR 45 HA 0.07 0.19 0.58 -0.75 4.56 4.65 2aqcA4 TYR 45 HB2 0.03 0.06 0.00 -0.04 3.06 3.12 2aqcA4 TYR 45 HB3 0.47 -0.04 -0.09 -0.04 2.98 3.27 2aqcA4 TYR 45 HD2 0.09 -0.02 -0.07 -0.04 7.15 7.12 2aqcA4 TYR 45 HE2 -0.08 0.03 -0.01 -0.04 6.85 6.75 2aqcA4 ARG 46 H 0.31 0.03 -0.39 -0.55 8.46 7.86 2aqcA4 ARG 46 HA 0.24 0.06 0.36 -0.75 4.34 4.24 2aqcA4 ARG 46 HB2 0.12 -0.23 0.12 -0.04 1.90 1.86 2aqcA4 ARG 46 HB3 0.11 0.20 0.11 -0.04 1.80 2.18 2aqcA4 ARG 46 HG2 0.05 0.07 -0.11 -0.04 1.67 1.64 2aqcA4 ARG 46 HG3 0.06 0.02 0.05 -0.04 1.67 1.75 2aqcA4 ARG 46 HD2 -0.04 -0.10 0.06 -0.04 3.22 3.10 2aqcA4 ARG 46 HD3 0.00 -0.01 0.04 -0.04 3.22 3.20 2aqcA4 ARG 47 H 0.11 0.31 -0.57 -0.55 8.46 7.76 2aqcA4 ARG 47 HA 0.06 0.01 0.31 -0.75 4.34 3.97 2aqcA4 ARG 47 HB2 0.07 0.08 0.06 -0.04 1.90 2.08 2aqcA4 ARG 47 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 2aqcA4 ARG 47 HG2 0.04 0.01 -0.00 -0.04 1.67 1.67 2aqcA4 ARG 47 HG3 0.04 0.00 0.06 -0.04 1.67 1.73 2aqcA4 ARG 47 HD2 0.11 -0.06 0.00 -0.04 3.22 3.24 2aqcA4 ARG 47 HD3 0.13 0.02 -0.00 -0.04 3.22 3.33 2aqcA4 MET 48 H -0.01 0.24 -0.33 -0.55 8.47 7.81 2aqcA4 MET 48 HA -0.01 0.18 0.82 -0.75 4.52 4.76 2aqcA4 MET 48 HB2 -0.19 0.02 0.11 -0.04 2.15 2.04 2aqcA4 MET 48 HB3 -0.08 0.00 0.01 -0.04 2.03 1.91 2aqcA4 MET 48 HG2 -0.06 -0.05 -0.14 -0.04 2.63 2.35 2aqcA4 MET 48 HG3 -0.11 -0.02 -0.00 -0.04 2.56 2.39 2aqcA4 MET 48 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 2aqcA4 LEU 49 H 0.07 0.36 0.08 -0.55 8.37 8.34 2aqcA4 LEU 49 HA 0.14 0.03 0.39 -0.75 4.35 4.16 2aqcA4 LEU 49 HB2 0.43 0.08 -0.01 -0.04 1.64 2.10 2aqcA4 LEU 49 HB3 0.21 -0.04 -0.03 -0.04 1.64 1.74 2aqcA4 LEU 49 HG 0.60 -0.09 -0.04 -0.04 1.64 2.07 2aqcA4 LEU 49 HD13 0.15 0.01 0.00 -0.04 0.93 1.05 2aqcA4 LEU 49 HD23 0.49 0.01 0.01 -0.04 0.89 1.35 2aqcA4 LYS 50 H 0.07 0.32 -0.48 -0.55 8.42 7.77 2aqcA4 LYS 50 HA 0.04 -0.04 0.34 -0.75 4.32 3.91 2aqcA4 LYS 50 HB2 0.03 -0.05 0.01 -0.04 1.87 1.82 2aqcA4 LYS 50 HB3 0.04 -0.01 0.05 -0.04 1.79 1.84 2aqcA4 LYS 50 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 2aqcA4 LYS 50 HG3 0.03 -0.01 -0.31 -0.04 1.46 1.13 2aqcA4 LYS 50 HD2 0.02 -0.06 -0.54 -0.04 1.69 1.07 2aqcA4 LYS 50 HD3 0.02 -0.04 -0.28 -0.04 1.68 1.35 2aqcA4 LYS 50 HE2 0.02 0.15 0.04 -0.04 2.99 3.16 2aqcA4 LYS 50 HE3 0.01 -0.12 -0.08 -0.04 2.99 2.77 2aqcA4 ARG 51 H 0.02 0.15 0.14 -0.55 8.46 8.22 2aqcA4 ARG 51 HA 0.02 0.15 0.95 -0.75 4.34 4.71 2aqcA4 ARG 51 HB2 0.02 0.02 -0.01 -0.04 1.90 1.88 2aqcA4 ARG 51 HB3 0.02 0.09 -0.01 -0.04 1.80 1.86 2aqcA4 ARG 51 HG2 0.02 -0.04 0.09 -0.04 1.67 1.70 2aqcA4 ARG 51 HG3 0.01 0.01 0.10 -0.04 1.67 1.75 2aqcA4 ARG 51 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2aqcA4 ARG 51 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 2aqcA4 ALA 52 H 0.01 0.08 0.16 -0.55 8.40 8.10 2aqcA4 ALA 52 HA 0.01 0.23 0.88 -0.75 4.34 4.71 2aqcA4 ALA 52 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 2aqcA4 LEU 53 H 0.01 -0.06 0.12 -0.55 8.37 7.90 2aqcA4 LEU 53 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2aqcA4 LEU 53 HB2 0.01 -0.04 0.17 -0.04 1.64 1.74 2aqcA4 LEU 53 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 2aqcA4 LEU 53 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 2aqcA4 LEU 53 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 2aqcA4 LEU 53 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2aqcA4 LYS 54 H 0.01 0.13 0.22 -0.55 8.42 8.22 2aqcA4 LYS 54 HA 0.01 0.13 0.94 -0.75 4.32 4.65 2aqcA4 LYS 54 HB2 0.01 -0.06 0.15 -0.04 1.87 1.92 2aqcA4 LYS 54 HB3 0.00 0.07 0.02 -0.04 1.79 1.85 2aqcA4 LYS 54 HG2 0.01 0.03 -0.15 -0.04 1.46 1.31 2aqcA4 LYS 54 HG3 0.01 0.21 -0.02 -0.04 1.46 1.61 2aqcA4 LYS 54 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2aqcA4 LYS 54 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2aqcA4 LYS 54 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2aqcA4 LYS 54 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.92 2aqcA4 ASN 55 H 0.01 0.12 0.12 -0.55 8.53 8.23 2aqcA4 ASN 55 HA 0.00 0.04 0.47 -0.75 4.76 4.52 2aqcA4 ASN 55 HB2 0.00 0.03 0.09 -0.04 2.88 2.97 2aqcA4 ASN 55 HB3 0.00 -0.03 0.09 -0.04 2.79 2.81 2aqcA4 ASN 55 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2aqcA4 ASN 55 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 2aqcA4 LYS 56 H 0.00 0.03 0.12 -0.55 8.42 8.02 2aqcA4 LYS 56 HA 0.00 0.09 0.34 -0.75 4.32 4.00 2aqcA4 LYS 56 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2aqcA4 LYS 56 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 2aqcA4 LYS 56 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 2aqcA4 LYS 56 HG3 0.00 0.03 0.07 -0.04 1.46 1.51 2aqcA4 LYS 56 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2aqcA4 LYS 56 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2aqcA4 LYS 56 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 2aqcA4 LYS 56 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2aqcA4 ASN 57 H 0.00 0.07 0.12 -0.55 8.53 8.18 2aqcA4 ASN 57 HA 0.00 0.11 0.46 -0.75 4.76 4.57 2aqcA4 ASN 57 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.95 2aqcA4 ASN 57 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.74 2aqcA4 ASN 57 HD21 0.00 -0.04 0.08 -0.04 7.03 7.03 2aqcA4 ASN 57 HD22 0.00 0.03 0.02 -0.04 7.74 7.76 2aqcA4 LYS 58 H -0.00 0.22 0.15 -0.55 8.42 8.24 2aqcA4 LYS 58 HA -0.00 0.08 0.83 -0.75 4.32 4.47 2aqcA4 LYS 58 HB2 0.00 0.09 0.01 -0.04 1.87 1.93 2aqcA4 LYS 58 HB3 -0.00 0.04 0.10 -0.04 1.79 1.88 2aqcA4 LYS 58 HG2 -0.00 -0.11 -0.14 -0.04 1.46 1.17 2aqcA4 LYS 58 HG3 -0.00 0.00 -0.03 -0.04 1.46 1.39 2aqcA4 LYS 58 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.62 2aqcA4 LYS 58 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 2aqcA4 LYS 58 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2aqcA4 LYS 58 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2aqcA4 ALA 59 H -0.00 0.16 0.10 -0.55 8.40 8.11 2aqcA4 ALA 59 HA -0.00 0.14 0.47 -0.75 4.34 4.19 2aqcA4 ALA 59 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 2aqcA4 GLU 60 H -0.00 0.03 -0.06 -0.55 8.60 8.02 2aqcA4 GLU 60 HA -0.00 0.02 0.15 -0.75 4.29 3.71 2aqcA4 GLU 60 HB2 -0.00 -0.02 -0.41 -0.04 2.09 1.62 2aqcA4 GLU 60 HB3 -0.01 0.18 0.06 -0.04 1.99 2.18 2aqcA4 GLU 60 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2aqcA4 GLU 60 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24