============================================================================= 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 10.394 20.823 27.547 -99.200 -91.000 TYR 4 0.840 12.486 11.516 25.154 -99.200 -91.000 TYR 14 0.840 17.374 9.023 21.067 -99.200 -91.000 HIS 30 0.900 -10.767 13.507 6.272 -99.200 -91.000 PHE 34 1.000 -16.498 3.112 11.391 -99.200 -91.000 TYR 40 0.840 -26.176 4.136 14.363 -99.200 -91.000 PHE 51 1.000 -33.687 -18.999 5.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA9 HIS 2 HA -0.02 -0.00 0.16 -0.75 4.63 4.02 2aqaA9 HIS 2 HB2 -0.01 -0.02 0.05 -0.04 3.26 3.25 2aqaA9 HIS 2 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 2aqaA9 HIS 2 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 2aqaA9 HIS 2 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2aqaA9 LEU 3 H -0.19 0.22 0.09 -0.55 8.37 7.94 2aqaA9 LEU 3 HA 0.13 0.05 0.45 -0.75 4.35 4.23 2aqaA9 LEU 3 HB2 -0.29 0.08 0.09 -0.04 1.64 1.48 2aqaA9 LEU 3 HB3 -0.17 -0.10 0.15 -0.04 1.64 1.48 2aqaA9 LEU 3 HG -0.09 0.01 0.05 -0.04 1.64 1.57 2aqaA9 LEU 3 HD13 -0.31 0.02 0.03 -0.04 0.93 0.63 2aqaA9 LEU 3 HD23 0.14 -0.02 0.02 -0.04 0.89 1.00 2aqaA9 MET 4 H 0.18 0.13 0.13 -0.55 8.47 8.36 2aqaA9 MET 4 HA 0.07 0.26 0.77 -0.75 4.52 4.87 2aqaA9 MET 4 HB2 0.15 -0.02 0.13 -0.04 2.15 2.37 2aqaA9 MET 4 HB3 0.12 -0.05 0.22 -0.04 2.03 2.28 2aqaA9 MET 4 HG2 0.10 0.01 -0.03 -0.04 2.63 2.67 2aqaA9 MET 4 HG3 0.09 -0.02 0.04 -0.04 2.56 2.63 2aqaA9 MET 4 HE3 0.06 0.04 -0.09 -0.04 2.10 2.06 2aqaA9 TYR 5 H -0.08 0.22 -0.49 -0.55 8.29 7.39 2aqaA9 TYR 5 HA -0.08 -0.15 0.54 -0.75 4.56 4.11 2aqaA9 TYR 5 HB2 -0.32 -0.05 -0.20 -0.04 3.06 2.44 2aqaA9 TYR 5 HB3 -0.36 0.09 -0.29 -0.04 2.98 2.38 2aqaA9 TYR 5 HD2 -0.13 -0.12 -0.15 -0.04 7.15 6.70 2aqaA9 TYR 5 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 2aqaA9 THR 6 H -0.01 0.33 0.18 -0.55 8.28 8.23 2aqaA9 THR 6 HA -0.20 0.12 0.62 -0.75 4.39 4.18 2aqaA9 THR 6 HB -0.06 0.09 0.10 -0.04 4.32 4.41 2aqaA9 THR 6 HG23 -0.05 -0.00 -0.04 -0.04 1.22 1.08 2aqaA9 LEU 7 H -0.11 0.13 0.16 -0.55 8.37 8.00 2aqaA9 LEU 7 HA -0.00 0.28 0.75 -0.75 4.35 4.62 2aqaA9 LEU 7 HB2 -0.07 0.02 0.02 -0.04 1.64 1.57 2aqaA9 LEU 7 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 2aqaA9 LEU 7 HG -0.22 -0.01 -0.10 -0.04 1.64 1.27 2aqaA9 LEU 7 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 2aqaA9 LEU 7 HD23 -0.01 0.02 -0.31 -0.04 0.89 0.55 2aqaA9 GLY 8 H 0.00 0.04 0.06 -0.55 8.43 8.00 2aqaA9 GLY 8 HA2 -0.01 0.27 0.78 -0.51 4.01 4.54 2aqaA9 GLY 8 HA3 0.00 -0.05 0.42 -0.51 4.01 3.88 2aqaA9 PRO 9 HA -0.01 0.16 0.43 -0.51 4.44 4.52 2aqaA9 PRO 9 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 2aqaA9 PRO 9 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2aqaA9 PRO 9 HG2 0.00 0.01 0.08 -0.04 2.03 2.07 2aqaA9 PRO 9 HG3 0.00 0.09 0.09 -0.04 2.03 2.16 2aqaA9 PRO 9 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 2aqaA9 PRO 9 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 2aqaA9 ASP 10 H 0.00 -0.07 -0.18 -0.55 8.40 7.61 2aqaA9 ASP 10 HA 0.00 0.28 0.86 -0.75 4.63 5.01 2aqaA9 ASP 10 HB2 0.00 -0.01 0.00 -0.04 2.71 2.66 2aqaA9 ASP 10 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.57 2aqaA9 GLY 11 H 0.00 -0.20 -0.16 -0.55 8.43 7.53 2aqaA9 GLY 11 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 2aqaA9 GLY 11 HA3 0.01 0.27 0.88 -0.51 4.01 4.67 2aqaA9 LYS 12 H 0.01 -0.18 0.11 -0.55 8.42 7.81 2aqaA9 LYS 12 HA 0.03 0.12 0.59 -0.75 4.32 4.30 2aqaA9 LYS 12 HB2 0.02 0.16 0.02 -0.04 1.87 2.03 2aqaA9 LYS 12 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 2aqaA9 LYS 12 HG2 0.01 -0.08 0.11 -0.04 1.46 1.46 2aqaA9 LYS 12 HG3 0.02 -0.13 0.19 -0.04 1.46 1.50 2aqaA9 LYS 12 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2aqaA9 LYS 12 HD3 0.02 0.15 -0.12 -0.04 1.68 1.69 2aqaA9 LYS 12 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2aqaA9 LYS 12 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2aqaA9 ARG 13 H 0.04 0.10 0.20 -0.55 8.46 8.25 2aqaA9 ARG 13 HA 0.19 0.23 0.48 -0.75 4.34 4.48 2aqaA9 ARG 13 HB2 -0.11 -0.04 -0.03 -0.04 1.90 1.69 2aqaA9 ARG 13 HB3 0.09 0.04 0.06 -0.04 1.80 1.96 2aqaA9 ARG 13 HG2 -0.01 -0.07 0.15 -0.04 1.67 1.70 2aqaA9 ARG 13 HG3 -0.13 -0.02 -0.05 -0.04 1.67 1.43 2aqaA9 ARG 13 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.14 2aqaA9 ARG 13 HD3 -0.22 0.01 0.01 -0.04 3.22 2.98 2aqaA9 ILE 14 H 0.15 0.45 0.10 -0.55 8.25 8.40 2aqaA9 ILE 14 HA 0.07 0.07 0.68 -0.75 4.18 4.25 2aqaA9 ILE 14 HB 0.03 0.00 -0.03 -0.04 1.89 1.85 2aqaA9 ILE 14 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 2aqaA9 ILE 14 HG13 0.04 0.07 -0.89 -0.04 1.21 0.39 2aqaA9 ILE 14 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 2aqaA9 ILE 14 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2aqaA9 TYR 15 H 0.19 0.16 0.06 -0.55 8.29 8.16 2aqaA9 TYR 15 HA 0.10 0.03 0.54 -0.75 4.56 4.49 2aqaA9 TYR 15 HB2 0.02 0.01 0.22 -0.04 3.06 3.27 2aqaA9 TYR 15 HB3 0.03 0.01 0.11 -0.04 2.98 3.08 2aqaA9 TYR 15 HD2 0.01 0.02 0.08 -0.04 7.15 7.22 2aqaA9 TYR 15 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 2aqaA9 THR 16 H 0.10 0.09 0.37 -0.55 8.28 8.29 2aqaA9 THR 16 HA 0.07 0.18 0.79 -0.75 4.39 4.69 2aqaA9 THR 16 HB 0.03 0.04 0.16 -0.04 4.32 4.51 2aqaA9 THR 16 HG23 0.04 0.07 -0.22 -0.04 1.22 1.07 2aqaA9 LEU 17 H 0.12 0.09 0.05 -0.55 8.37 8.09 2aqaA9 LEU 17 HA 0.05 0.08 0.29 -0.75 4.35 4.01 2aqaA9 LEU 17 HB2 0.07 0.02 0.06 -0.04 1.64 1.74 2aqaA9 LEU 17 HB3 0.11 0.18 0.19 -0.04 1.64 2.07 2aqaA9 LEU 17 HG 0.10 -0.17 0.05 -0.04 1.64 1.59 2aqaA9 LEU 17 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 2aqaA9 LEU 17 HD23 0.16 -0.00 0.07 -0.04 0.89 1.08 2aqaA9 LYS 18 H 0.06 -0.04 -0.34 -0.55 8.42 7.55 2aqaA9 LYS 18 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 2aqaA9 LYS 18 HB2 0.04 -0.06 0.03 -0.04 1.87 1.84 2aqaA9 LYS 18 HB3 0.03 0.05 -0.09 -0.04 1.79 1.73 2aqaA9 LYS 18 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 2aqaA9 LYS 18 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2aqaA9 LYS 18 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2aqaA9 LYS 18 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2aqaA9 LYS 18 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2aqaA9 LYS 18 HE3 0.01 0.13 -0.04 -0.04 2.99 3.04 2aqaA9 LYS 19 H 0.02 0.03 0.18 -0.55 8.42 8.09 2aqaA9 LYS 19 HA 0.01 0.09 0.45 -0.75 4.32 4.11 2aqaA9 LYS 19 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 2aqaA9 LYS 19 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2aqaA9 LYS 19 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 2aqaA9 LYS 19 HG3 0.01 -0.00 0.14 -0.04 1.46 1.57 2aqaA9 LYS 19 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 2aqaA9 LYS 19 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 2aqaA9 LYS 19 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2aqaA9 LYS 19 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2aqaA9 VAL 20 H 0.01 0.18 0.24 -0.55 8.24 8.12 2aqaA9 VAL 20 HA 0.01 0.14 0.95 -0.75 4.13 4.48 2aqaA9 VAL 20 HB 0.01 0.12 -0.01 -0.04 2.12 2.20 2aqaA9 VAL 20 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 2aqaA9 VAL 20 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2aqaA9 THR 21 H 0.00 0.22 0.20 -0.55 8.28 8.15 2aqaA9 THR 21 HA -0.00 0.24 0.94 -0.75 4.39 4.81 2aqaA9 THR 21 HB 0.00 0.11 -0.08 -0.04 4.32 4.31 2aqaA9 THR 21 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 2aqaA9 GLU 22 H -0.00 0.17 0.14 -0.55 8.60 8.36 2aqaA9 GLU 22 HA -0.00 0.28 0.80 -0.75 4.29 4.62 2aqaA9 GLU 22 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2aqaA9 GLU 22 HB3 -0.01 0.08 0.18 -0.04 1.99 2.20 2aqaA9 GLU 22 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 2aqaA9 GLU 22 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2aqaA9 SER 23 H -0.00 0.09 -0.40 -0.55 8.46 7.60 2aqaA9 SER 23 HA 0.00 0.04 0.24 -0.75 4.49 4.02 2aqaA9 SER 23 HB2 0.00 -0.00 -0.19 -0.04 3.95 3.72 2aqaA9 SER 23 HB3 0.00 0.14 0.04 -0.04 3.93 4.06 2aqaA9 GLY 24 H -0.00 -0.11 -0.45 -0.55 8.43 7.32 2aqaA9 GLY 24 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.69 2aqaA9 GLY 24 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 2aqaA9 GLU 25 H -0.00 0.20 -0.23 -0.55 8.60 8.02 2aqaA9 GLU 25 HA -0.00 0.10 0.74 -0.75 4.29 4.38 2aqaA9 GLU 25 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 2aqaA9 GLU 25 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.01 2aqaA9 GLU 25 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.24 2aqaA9 GLU 25 HG3 -0.00 0.14 -0.08 -0.04 2.34 2.36 2aqaA9 ILE 26 H 0.00 0.11 0.14 -0.55 8.25 7.95 2aqaA9 ILE 26 HA 0.00 0.01 0.35 -0.75 4.18 3.78 2aqaA9 ILE 26 HB 0.01 0.02 0.13 -0.04 1.89 2.00 2aqaA9 ILE 26 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.46 2aqaA9 ILE 26 HG13 0.02 0.18 -0.09 -0.04 1.21 1.27 2aqaA9 ILE 26 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2aqaA9 ILE 26 HD13 0.01 -0.03 0.07 -0.04 0.88 0.89 2aqaA9 THR 27 H -0.01 0.09 0.18 -0.55 8.28 8.00 2aqaA9 THR 27 HA -0.03 0.13 0.68 -0.75 4.39 4.41 2aqaA9 THR 27 HB -0.07 -0.10 -0.05 -0.04 4.32 4.07 2aqaA9 THR 27 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 2aqaA9 LYS 28 H -0.05 0.13 0.21 -0.55 8.42 8.15 2aqaA9 LYS 28 HA -0.02 0.23 0.88 -0.75 4.32 4.66 2aqaA9 LYS 28 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2aqaA9 LYS 28 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2aqaA9 LYS 28 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 2aqaA9 LYS 28 HG3 -0.04 0.01 -0.05 -0.04 1.46 1.33 2aqaA9 LYS 28 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2aqaA9 LYS 28 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2aqaA9 LYS 28 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2aqaA9 LYS 28 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2aqaA9 SER 29 H -0.11 -0.01 0.08 -0.55 8.46 7.88 2aqaA9 SER 29 HA -0.19 0.26 0.74 -0.75 4.49 4.54 2aqaA9 SER 29 HB2 -0.06 0.07 0.16 -0.04 3.95 4.07 2aqaA9 SER 29 HB3 -0.06 -0.05 0.07 -0.04 3.93 3.85 2aqaA9 ALA 30 H -0.36 0.03 -0.71 -0.55 8.40 6.82 2aqaA9 ALA 30 HA -0.11 0.15 0.62 -0.75 4.34 4.25 2aqaA9 ALA 30 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.26 2aqaA9 HIS 31 H -0.43 0.01 -0.04 -0.55 8.41 7.41 2aqaA9 HIS 31 HA -0.02 0.06 0.31 -0.75 4.63 4.22 2aqaA9 HIS 31 HB2 -0.03 0.09 -0.03 -0.04 3.26 3.25 2aqaA9 HIS 31 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 2aqaA9 HIS 31 HD2 -0.04 -0.02 -0.39 -0.04 6.97 6.48 2aqaA9 HIS 31 HE1 -0.02 -0.02 0.08 -0.04 7.75 7.74 2aqaA9 PRO 32 HA 0.02 0.10 0.41 -0.51 4.44 4.46 2aqaA9 PRO 32 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2aqaA9 PRO 32 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2aqaA9 PRO 32 HG2 0.02 0.02 0.14 -0.04 2.03 2.16 2aqaA9 PRO 32 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2aqaA9 PRO 32 HD2 0.10 0.04 0.16 -0.04 3.68 3.95 2aqaA9 PRO 32 HD3 0.05 0.13 0.16 -0.04 3.65 3.95 2aqaA9 ALA 33 H 0.02 0.28 0.20 -0.55 8.40 8.36 2aqaA9 ALA 33 HA 0.00 0.12 0.77 -0.75 4.34 4.47 2aqaA9 ALA 33 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 2aqaA9 ARG 34 H -0.08 0.27 0.05 -0.55 8.46 8.15 2aqaA9 ARG 34 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2aqaA9 ARG 34 HB2 0.01 0.16 -0.13 -0.04 1.90 1.90 2aqaA9 ARG 34 HB3 -0.01 0.01 -0.21 -0.04 1.80 1.55 2aqaA9 ARG 34 HG2 0.00 0.01 -0.19 -0.04 1.67 1.45 2aqaA9 ARG 34 HG3 0.01 -0.06 -0.52 -0.04 1.67 1.05 2aqaA9 ARG 34 HD2 0.05 0.13 -0.07 -0.04 3.22 3.29 2aqaA9 ARG 34 HD3 0.10 -0.17 0.09 -0.04 3.22 3.20 2aqaA9 PHE 35 H 0.20 0.14 0.08 -0.55 8.34 8.21 2aqaA9 PHE 35 HA -0.03 0.06 0.42 -0.75 4.62 4.31 2aqaA9 PHE 35 HB2 -0.03 -0.02 0.16 -0.04 3.15 3.23 2aqaA9 PHE 35 HB3 -0.04 0.03 -0.01 -0.04 3.06 3.00 2aqaA9 PHE 35 HD2 -0.00 0.00 0.04 -0.04 7.28 7.28 2aqaA9 PHE 35 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2aqaA9 PHE 35 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2aqaA9 SER 36 H 0.10 0.16 -0.02 -0.55 8.46 8.15 2aqaA9 SER 36 HA -0.08 0.13 0.30 -0.75 4.49 4.09 2aqaA9 SER 36 HB2 -0.35 0.08 0.20 -0.04 3.95 3.85 2aqaA9 SER 36 HB3 -0.22 -0.08 -0.44 -0.04 3.93 3.15 2aqaA9 PRO 37 HA -0.01 0.10 0.45 -0.51 4.44 4.47 2aqaA9 PRO 37 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2aqaA9 PRO 37 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 2aqaA9 PRO 37 HG2 -0.04 -0.04 0.14 -0.04 2.03 2.05 2aqaA9 PRO 37 HG3 -0.03 0.08 0.09 -0.04 2.03 2.12 2aqaA9 PRO 37 HD2 -0.15 0.15 0.23 -0.04 3.68 3.86 2aqaA9 PRO 37 HD3 -0.06 0.18 0.14 -0.04 3.65 3.86 2aqaA9 ASP 38 H -0.06 0.19 0.00 -0.55 8.40 7.99 2aqaA9 ASP 38 HA 0.03 0.23 0.92 -0.75 4.63 5.06 2aqaA9 ASP 38 HB2 0.06 0.03 0.04 -0.04 2.71 2.80 2aqaA9 ASP 38 HB3 0.08 -0.15 -0.04 -0.04 2.70 2.55 2aqaA9 ASP 39 H 0.06 0.22 0.13 -0.55 8.40 8.27 2aqaA9 ASP 39 HA 0.22 0.19 0.59 -0.75 4.63 4.87 2aqaA9 ASP 39 HB2 0.07 0.05 0.05 -0.04 2.71 2.83 2aqaA9 ASP 39 HB3 0.04 0.06 0.05 -0.04 2.70 2.80 2aqaA9 LYS 40 H 0.11 0.05 -0.07 -0.55 8.42 7.95 2aqaA9 LYS 40 HA 0.02 0.20 0.52 -0.75 4.32 4.32 2aqaA9 LYS 40 HB2 0.05 -0.05 0.03 -0.04 1.87 1.86 2aqaA9 LYS 40 HB3 0.02 0.06 0.04 -0.04 1.79 1.88 2aqaA9 LYS 40 HG2 0.01 0.06 -0.02 -0.04 1.46 1.48 2aqaA9 LYS 40 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2aqaA9 LYS 40 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 2aqaA9 LYS 40 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2aqaA9 LYS 40 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2aqaA9 LYS 40 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2aqaA9 TYR 41 H 0.38 0.09 -0.83 -0.55 8.29 7.38 2aqaA9 TYR 41 HA 0.01 0.04 0.24 -0.75 4.56 4.09 2aqaA9 TYR 41 HB2 0.01 -0.01 0.05 -0.04 3.06 3.06 2aqaA9 TYR 41 HB3 0.01 0.03 0.05 -0.04 2.98 3.03 2aqaA9 TYR 41 HD2 0.01 -0.06 -0.12 -0.04 7.15 6.94 2aqaA9 TYR 41 HE2 0.02 0.00 0.00 -0.04 6.85 6.84 2aqaA9 SER 42 H -0.59 0.18 -0.55 -0.55 8.46 6.95 2aqaA9 SER 42 HA -0.47 0.02 0.51 -0.75 4.49 3.81 2aqaA9 SER 42 HB2 -0.70 0.05 0.06 -0.04 3.95 3.32 2aqaA9 SER 42 HB3 -0.35 0.12 0.13 -0.04 3.93 3.79 2aqaA9 ARG 43 H -0.13 0.22 0.28 -0.55 8.46 8.28 2aqaA9 ARG 43 HA -0.05 0.18 0.50 -0.75 4.34 4.21 2aqaA9 ARG 43 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 2aqaA9 ARG 43 HB3 -0.03 0.10 0.14 -0.04 1.80 1.96 2aqaA9 ARG 43 HG2 -0.05 -0.13 0.15 -0.04 1.67 1.60 2aqaA9 ARG 43 HG3 -0.03 0.01 -0.14 -0.04 1.67 1.47 2aqaA9 ARG 43 HD2 -0.02 0.05 0.07 -0.04 3.22 3.28 2aqaA9 ARG 43 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 2aqaA9 GLN 44 H -0.09 0.07 -0.09 -0.55 8.47 7.81 2aqaA9 GLN 44 HA -0.03 0.08 0.41 -0.75 4.36 4.06 2aqaA9 GLN 44 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.12 2aqaA9 GLN 44 HB3 -0.06 0.04 -0.07 -0.04 2.02 1.90 2aqaA9 GLN 44 HG2 -0.02 0.09 -0.03 -0.04 2.40 2.40 2aqaA9 GLN 44 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 2aqaA9 GLN 44 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.85 2aqaA9 GLN 44 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 2aqaA9 ARG 45 H -0.08 0.10 -0.60 -0.55 8.46 7.33 2aqaA9 ARG 45 HA -0.04 0.04 0.27 -0.75 4.34 3.85 2aqaA9 ARG 45 HB2 -0.08 -0.07 0.06 -0.04 1.90 1.77 2aqaA9 ARG 45 HB3 -0.05 0.15 0.01 -0.04 1.80 1.86 2aqaA9 ARG 45 HG2 -0.02 0.03 -0.12 -0.04 1.67 1.51 2aqaA9 ARG 45 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 2aqaA9 ARG 45 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2aqaA9 ARG 45 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2aqaA9 VAL 46 H -0.03 0.24 -0.56 -0.55 8.24 7.34 2aqaA9 VAL 46 HA -0.02 0.04 0.46 -0.75 4.13 3.85 2aqaA9 VAL 46 HB -0.02 0.05 0.10 -0.04 2.12 2.21 2aqaA9 VAL 46 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 2aqaA9 VAL 46 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 2aqaA9 THR 47 H -0.02 0.09 -0.09 -0.55 8.28 7.72 2aqaA9 THR 47 HA -0.01 -0.06 0.42 -0.75 4.39 3.99 2aqaA9 THR 47 HB -0.01 0.07 -0.07 -0.04 4.32 4.28 2aqaA9 THR 47 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.18 2aqaA9 LEU 48 H -0.00 0.02 0.18 -0.55 8.37 8.02 2aqaA9 LEU 48 HA 0.00 0.06 0.42 -0.75 4.35 4.08 2aqaA9 LEU 48 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2aqaA9 LEU 48 HB3 -0.00 -0.00 0.16 -0.04 1.64 1.76 2aqaA9 LEU 48 HG 0.01 0.02 -0.29 -0.04 1.64 1.34 2aqaA9 LEU 48 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2aqaA9 LEU 48 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.91 2aqaA9 LYS 49 H 0.01 0.10 0.18 -0.55 8.42 8.16 2aqaA9 LYS 49 HA 0.01 0.10 0.55 -0.75 4.32 4.23 2aqaA9 LYS 49 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 2aqaA9 LYS 49 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2aqaA9 LYS 49 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 2aqaA9 LYS 49 HG3 0.00 0.04 -0.02 -0.04 1.46 1.45 2aqaA9 LYS 49 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 2aqaA9 LYS 49 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2aqaA9 LYS 49 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.81 2aqaA9 LYS 49 HE3 0.02 0.01 -0.25 -0.04 2.99 2.73 2aqaA9 LYS 50 H 0.02 0.21 0.12 -0.55 8.42 8.22 2aqaA9 LYS 50 HA 0.06 0.10 0.96 -0.75 4.32 4.69 2aqaA9 LYS 50 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 2aqaA9 LYS 50 HB3 0.04 0.04 -0.02 -0.04 1.79 1.81 2aqaA9 LYS 50 HG2 0.03 0.01 -0.09 -0.04 1.46 1.38 2aqaA9 LYS 50 HG3 0.02 0.10 -0.25 -0.04 1.46 1.29 2aqaA9 LYS 50 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2aqaA9 LYS 50 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 2aqaA9 LYS 50 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2aqaA9 LYS 50 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2aqaA9 ARG 51 H 0.12 0.08 0.11 -0.55 8.46 8.22 2aqaA9 ARG 51 HA 0.00 0.24 0.89 -0.75 4.34 4.72 2aqaA9 ARG 51 HB2 0.01 0.00 -0.08 -0.04 1.90 1.79 2aqaA9 ARG 51 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.70 2aqaA9 ARG 51 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 2aqaA9 ARG 51 HG3 -0.03 0.03 0.00 -0.04 1.67 1.63 2aqaA9 ARG 51 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 2aqaA9 ARG 51 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 2aqaA9 PHE 52 H 0.28 -0.04 0.13 -0.55 8.34 8.15 2aqaA9 PHE 52 HA -0.00 -0.00 0.48 -0.75 4.62 4.34 2aqaA9 PHE 52 HB2 -0.00 -0.01 0.20 -0.04 3.15 3.30 2aqaA9 PHE 52 HB3 -0.00 0.06 0.03 -0.04 3.06 3.11 2aqaA9 PHE 52 HD2 -0.00 -0.02 0.07 -0.04 7.28 7.29 2aqaA9 PHE 52 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 2aqaA9 PHE 52 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 2aqaA9 GLY 53 H -0.00 0.10 0.25 -0.55 8.43 8.23 2aqaA9 GLY 53 HA2 0.06 0.18 0.71 -0.51 4.01 4.46 2aqaA9 GLY 53 HA3 0.02 0.06 0.30 -0.51 4.01 3.89 2aqaA9 LEU 54 H 0.09 0.07 0.12 -0.55 8.37 8.10 2aqaA9 LEU 54 HA 0.02 0.23 0.95 -0.75 4.35 4.80 2aqaA9 LEU 54 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 2aqaA9 LEU 54 HB3 -0.00 0.06 -0.00 -0.04 1.64 1.65 2aqaA9 LEU 54 HG 0.08 -0.08 0.15 -0.04 1.64 1.75 2aqaA9 LEU 54 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 2aqaA9 LEU 54 HD23 -0.11 0.02 0.01 -0.04 0.89 0.77 2aqaA9 VAL 55 H 0.03 0.19 0.01 -0.55 8.24 7.92 2aqaA9 VAL 55 HA 0.04 0.16 0.82 -0.75 4.13 4.40 2aqaA9 VAL 55 HB 0.02 -0.06 0.13 -0.04 2.12 2.17 2aqaA9 VAL 55 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 2aqaA9 VAL 55 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 2aqaA9 PRO 56 HA 0.01 0.10 0.43 -0.51 4.44 4.48 2aqaA9 PRO 56 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2aqaA9 PRO 56 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2aqaA9 PRO 56 HG2 0.04 0.08 -0.07 -0.04 2.03 2.03 2aqaA9 PRO 56 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 2aqaA9 PRO 56 HD2 0.05 0.18 -0.06 -0.04 3.68 3.81 2aqaA9 PRO 56 HD3 0.04 0.03 -0.22 -0.04 3.65 3.46 2aqaA9 GLY 57 H 0.02 0.01 -0.41 -0.55 8.43 7.51 2aqaA9 GLY 57 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 2aqaA9 GLY 57 HA3 0.01 0.17 0.58 -0.51 4.01 4.26 2aqaA9 GLN 58 H 0.01 0.13 -0.03 -0.55 8.47 8.04 2aqaA9 GLN 58 HA 0.00 0.19 0.41 -0.75 4.36 4.21 2aqaA9 GLN 58 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2aqaA9 GLN 58 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2aqaA9 GLN 58 HG2 -0.01 0.02 0.03 -0.04 2.40 2.39 2aqaA9 GLN 58 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 2aqaA9 GLN 58 HE21 -0.01 0.03 0.04 -0.04 6.97 6.98 2aqaA9 GLN 58 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62