============================================================================= 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 10.765 24.194 22.768 -99.200 -91.000 TYR 4 0.840 12.440 11.434 25.215 -99.200 -91.000 TYR 14 0.840 16.890 7.800 20.937 -99.200 -91.000 HIS 30 0.900 39.760 15.814 -10.516 -99.200 -91.000 PHE 34 1.000 35.974 21.834 -19.116 -99.200 -91.000 TYR 40 0.840 39.947 18.605 -29.367 -99.200 -91.000 PHE 51 1.000 50.543 6.033 -33.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA19 HIS 2 HA -0.01 -0.13 0.23 -0.75 4.63 3.98 2aqaA19 HIS 2 HB2 0.00 -0.00 0.04 -0.04 3.26 3.26 2aqaA19 HIS 2 HB3 -0.00 -0.01 0.02 -0.04 3.20 3.17 2aqaA19 HIS 2 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 2aqaA19 HIS 2 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.72 2aqaA19 LEU 3 H 0.05 0.03 0.09 -0.55 8.37 8.00 2aqaA19 LEU 3 HA 0.07 0.14 0.49 -0.75 4.35 4.29 2aqaA19 LEU 3 HB2 -0.13 -0.00 0.03 -0.04 1.64 1.50 2aqaA19 LEU 3 HB3 -0.09 -0.04 0.18 -0.04 1.64 1.65 2aqaA19 LEU 3 HG -0.04 -0.02 0.10 -0.04 1.64 1.64 2aqaA19 LEU 3 HD13 -0.22 0.01 0.03 -0.04 0.93 0.71 2aqaA19 LEU 3 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2aqaA19 MET 4 H 0.23 0.15 0.14 -0.55 8.47 8.44 2aqaA19 MET 4 HA 0.10 0.21 0.89 -0.75 4.52 4.96 2aqaA19 MET 4 HB2 0.09 -0.01 0.22 -0.04 2.15 2.41 2aqaA19 MET 4 HB3 0.09 0.10 -0.00 -0.04 2.03 2.18 2aqaA19 MET 4 HG2 0.15 0.03 0.04 -0.04 2.63 2.80 2aqaA19 MET 4 HG3 0.30 -0.01 -0.11 -0.04 2.56 2.70 2aqaA19 MET 4 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.04 2aqaA19 TYR 5 H 0.03 0.18 -0.13 -0.55 8.29 7.81 2aqaA19 TYR 5 HA 0.09 -0.14 0.56 -0.75 4.56 4.32 2aqaA19 TYR 5 HB2 0.11 -0.03 -0.19 -0.04 3.06 2.91 2aqaA19 TYR 5 HB3 0.22 0.12 -0.26 -0.04 2.98 3.02 2aqaA19 TYR 5 HD2 0.04 -0.13 -0.12 -0.04 7.15 6.90 2aqaA19 TYR 5 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 2aqaA19 THR 6 H 0.07 0.36 0.20 -0.55 8.28 8.36 2aqaA19 THR 6 HA -0.13 0.09 0.56 -0.75 4.39 4.15 2aqaA19 THR 6 HB -0.03 0.05 0.11 -0.04 4.32 4.41 2aqaA19 THR 6 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.13 2aqaA19 LEU 7 H -0.07 0.14 0.17 -0.55 8.37 8.07 2aqaA19 LEU 7 HA 0.01 0.19 0.69 -0.75 4.35 4.49 2aqaA19 LEU 7 HB2 -0.05 0.01 0.04 -0.04 1.64 1.61 2aqaA19 LEU 7 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2aqaA19 LEU 7 HG -0.19 -0.01 -0.13 -0.04 1.64 1.27 2aqaA19 LEU 7 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 2aqaA19 LEU 7 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.60 2aqaA19 GLY 8 H 0.01 0.04 -0.03 -0.55 8.43 7.90 2aqaA19 GLY 8 HA2 -0.01 0.23 0.69 -0.51 4.01 4.41 2aqaA19 GLY 8 HA3 -0.00 0.00 0.41 -0.51 4.01 3.91 2aqaA19 PRO 9 HA -0.00 0.16 0.47 -0.51 4.44 4.55 2aqaA19 PRO 9 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.30 2aqaA19 PRO 9 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2aqaA19 PRO 9 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.09 2aqaA19 PRO 9 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2aqaA19 PRO 9 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 2aqaA19 PRO 9 HD3 -0.01 0.21 0.19 -0.04 3.65 4.01 2aqaA19 ASP 10 H -0.00 0.08 -0.11 -0.55 8.40 7.82 2aqaA19 ASP 10 HA 0.00 0.28 0.81 -0.75 4.63 4.96 2aqaA19 ASP 10 HB2 -0.00 -0.02 0.00 -0.04 2.71 2.66 2aqaA19 ASP 10 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.69 2aqaA19 GLY 11 H 0.00 0.26 -0.64 -0.55 8.43 7.51 2aqaA19 GLY 11 HA2 0.01 0.06 0.19 -0.51 4.01 3.77 2aqaA19 GLY 11 HA3 0.02 0.16 0.47 -0.51 4.01 4.15 2aqaA19 LYS 12 H 0.01 -0.09 -0.15 -0.55 8.42 7.62 2aqaA19 LYS 12 HA 0.01 0.17 0.66 -0.75 4.32 4.40 2aqaA19 LYS 12 HB2 -0.01 -0.15 0.13 -0.04 1.87 1.80 2aqaA19 LYS 12 HB3 -0.02 0.16 -0.02 -0.04 1.79 1.86 2aqaA19 LYS 12 HG2 -0.01 0.09 -0.06 -0.04 1.46 1.44 2aqaA19 LYS 12 HG3 -0.00 -0.08 -0.15 -0.04 1.46 1.19 2aqaA19 LYS 12 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 2aqaA19 LYS 12 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2aqaA19 LYS 12 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2aqaA19 LYS 12 HE3 -0.01 -0.11 0.00 -0.04 2.99 2.84 2aqaA19 ARG 13 H 0.03 0.17 0.18 -0.55 8.46 8.29 2aqaA19 ARG 13 HA 0.22 0.21 0.42 -0.75 4.34 4.43 2aqaA19 ARG 13 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.79 2aqaA19 ARG 13 HB3 0.20 0.03 0.07 -0.04 1.80 2.06 2aqaA19 ARG 13 HG2 -0.09 -0.06 0.12 -0.04 1.67 1.60 2aqaA19 ARG 13 HG3 -0.20 -0.01 -0.03 -0.04 1.67 1.40 2aqaA19 ARG 13 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 2aqaA19 ARG 13 HD3 -0.05 0.02 0.05 -0.04 3.22 3.20 2aqaA19 ILE 14 H 0.17 0.53 0.12 -0.55 8.25 8.52 2aqaA19 ILE 14 HA -0.20 0.09 0.70 -0.75 4.18 4.03 2aqaA19 ILE 14 HB 0.00 -0.05 -0.05 -0.04 1.89 1.75 2aqaA19 ILE 14 HG12 -0.06 0.03 -0.11 -0.04 1.49 1.31 2aqaA19 ILE 14 HG13 -0.02 0.18 -0.80 -0.04 1.21 0.53 2aqaA19 ILE 14 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 2aqaA19 ILE 14 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.65 2aqaA19 TYR 15 H -0.48 0.18 0.06 -0.55 8.29 7.50 2aqaA19 TYR 15 HA 0.11 0.01 0.54 -0.75 4.56 4.46 2aqaA19 TYR 15 HB2 0.02 0.02 0.22 -0.04 3.06 3.28 2aqaA19 TYR 15 HB3 0.03 0.06 0.12 -0.04 2.98 3.15 2aqaA19 TYR 15 HD2 0.02 0.02 0.05 -0.04 7.15 7.19 2aqaA19 TYR 15 HE2 -0.09 0.00 -0.01 -0.04 6.85 6.71 2aqaA19 THR 16 H 0.17 0.04 0.37 -0.55 8.28 8.31 2aqaA19 THR 16 HA 0.07 0.23 0.71 -0.75 4.39 4.65 2aqaA19 THR 16 HB 0.04 -0.09 0.07 -0.04 4.32 4.30 2aqaA19 THR 16 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 2aqaA19 LEU 17 H 0.11 0.10 0.02 -0.55 8.37 8.05 2aqaA19 LEU 17 HA 0.05 -0.04 0.34 -0.75 4.35 3.94 2aqaA19 LEU 17 HB2 0.08 0.09 0.15 -0.04 1.64 1.92 2aqaA19 LEU 17 HB3 0.05 0.05 0.15 -0.04 1.64 1.86 2aqaA19 LEU 17 HG 0.03 0.05 -0.15 -0.04 1.64 1.53 2aqaA19 LEU 17 HD13 0.04 -0.03 0.08 -0.04 0.93 0.97 2aqaA19 LEU 17 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 2aqaA19 LYS 18 H 0.01 0.10 0.20 -0.55 8.42 8.18 2aqaA19 LYS 18 HA 0.01 0.10 0.33 -0.75 4.32 4.00 2aqaA19 LYS 18 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 2aqaA19 LYS 18 HB3 -0.01 -0.00 0.00 -0.04 1.79 1.74 2aqaA19 LYS 18 HG2 -0.00 0.07 0.10 -0.04 1.46 1.59 2aqaA19 LYS 18 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2aqaA19 LYS 18 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2aqaA19 LYS 18 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 2aqaA19 LYS 18 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2aqaA19 LYS 18 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2aqaA19 LYS 19 H 0.01 -0.02 -0.29 -0.55 8.42 7.57 2aqaA19 LYS 19 HA 0.01 0.00 0.40 -0.75 4.32 3.97 2aqaA19 LYS 19 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 2aqaA19 LYS 19 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2aqaA19 LYS 19 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 2aqaA19 LYS 19 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 2aqaA19 LYS 19 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 2aqaA19 LYS 19 HD3 0.00 -0.02 -0.53 -0.04 1.68 1.09 2aqaA19 LYS 19 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2aqaA19 LYS 19 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.84 2aqaA19 VAL 20 H 0.00 0.17 0.24 -0.55 8.24 8.10 2aqaA19 VAL 20 HA 0.00 0.14 0.88 -0.75 4.13 4.40 2aqaA19 VAL 20 HB 0.01 0.14 -0.14 -0.04 2.12 2.09 2aqaA19 VAL 20 HG13 0.00 -0.03 0.01 -0.04 0.97 0.91 2aqaA19 VAL 20 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.81 2aqaA19 THR 21 H -0.00 0.17 0.10 -0.55 8.28 8.00 2aqaA19 THR 21 HA -0.00 0.09 0.70 -0.75 4.39 4.43 2aqaA19 THR 21 HB -0.01 -0.01 0.09 -0.04 4.32 4.36 2aqaA19 THR 21 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2aqaA19 GLU 22 H -0.00 0.16 0.17 -0.55 8.60 8.38 2aqaA19 GLU 22 HA -0.00 0.12 0.69 -0.75 4.29 4.34 2aqaA19 GLU 22 HB2 -0.00 -0.06 -0.07 -0.04 2.09 1.92 2aqaA19 GLU 22 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 2aqaA19 GLU 22 HG2 -0.00 -0.00 0.16 -0.04 2.34 2.45 2aqaA19 GLU 22 HG3 -0.00 -0.01 -0.10 -0.04 2.34 2.18 2aqaA19 SER 23 H -0.00 0.16 0.15 -0.55 8.46 8.22 2aqaA19 SER 23 HA -0.00 0.16 0.66 -0.75 4.49 4.55 2aqaA19 SER 23 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 2aqaA19 SER 23 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 2aqaA19 GLY 24 H -0.00 0.02 -0.09 -0.55 8.43 7.81 2aqaA19 GLY 24 HA2 -0.00 0.01 0.41 -0.51 4.01 3.91 2aqaA19 GLY 24 HA3 -0.00 0.17 0.31 -0.51 4.01 3.97 2aqaA19 GLU 25 H -0.00 0.15 0.06 -0.55 8.60 8.26 2aqaA19 GLU 25 HA -0.00 0.06 0.39 -0.75 4.29 3.99 2aqaA19 GLU 25 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 2aqaA19 GLU 25 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 2aqaA19 GLU 25 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 2aqaA19 GLU 25 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2aqaA19 ILE 26 H -0.00 0.04 -0.07 -0.55 8.25 7.67 2aqaA19 ILE 26 HA -0.00 0.06 0.70 -0.75 4.18 4.18 2aqaA19 ILE 26 HB -0.00 0.06 0.04 -0.04 1.89 1.94 2aqaA19 ILE 26 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.42 2aqaA19 ILE 26 HG13 -0.00 -0.08 0.02 -0.04 1.21 1.10 2aqaA19 ILE 26 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2aqaA19 ILE 26 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2aqaA19 THR 27 H -0.00 0.03 0.20 -0.55 8.28 7.96 2aqaA19 THR 27 HA -0.01 0.23 0.81 -0.75 4.39 4.67 2aqaA19 THR 27 HB -0.00 0.07 0.02 -0.04 4.32 4.36 2aqaA19 THR 27 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 2aqaA19 LYS 28 H -0.01 -0.12 0.10 -0.55 8.42 7.84 2aqaA19 LYS 28 HA -0.01 0.11 0.37 -0.75 4.32 4.04 2aqaA19 LYS 28 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 2aqaA19 LYS 28 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2aqaA19 LYS 28 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.45 2aqaA19 LYS 28 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2aqaA19 LYS 28 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2aqaA19 LYS 28 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2aqaA19 LYS 28 HE2 -0.00 0.01 0.07 -0.04 2.99 3.02 2aqaA19 LYS 28 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2aqaA19 SER 29 H -0.00 0.14 0.03 -0.55 8.46 8.08 2aqaA19 SER 29 HA -0.01 0.08 0.64 -0.75 4.49 4.45 2aqaA19 SER 29 HB2 -0.01 0.10 -0.25 -0.04 3.95 3.74 2aqaA19 SER 29 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.92 2aqaA19 ALA 30 H 0.00 0.11 0.06 -0.55 8.40 8.03 2aqaA19 ALA 30 HA 0.01 0.06 0.47 -0.75 4.34 4.13 2aqaA19 ALA 30 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2aqaA19 HIS 31 H 0.05 0.07 0.01 -0.55 8.41 8.00 2aqaA19 HIS 31 HA 0.00 0.13 0.42 -0.75 4.63 4.43 2aqaA19 HIS 31 HB2 -0.00 0.19 -0.27 -0.04 3.26 3.14 2aqaA19 HIS 31 HB3 -0.01 -0.05 0.10 -0.04 3.20 3.20 2aqaA19 HIS 31 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 2aqaA19 HIS 31 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 2aqaA19 PRO 32 HA -0.03 0.02 0.40 -0.51 4.44 4.33 2aqaA19 PRO 32 HB2 0.19 0.07 0.08 -0.04 2.28 2.58 2aqaA19 PRO 32 HB3 0.02 0.00 0.07 -0.04 2.02 2.06 2aqaA19 PRO 32 HG2 0.07 0.08 0.10 -0.04 2.03 2.24 2aqaA19 PRO 32 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 2aqaA19 PRO 32 HD2 0.11 0.18 0.01 -0.04 3.68 3.94 2aqaA19 PRO 32 HD3 0.04 0.01 0.04 -0.04 3.65 3.69 2aqaA19 ALA 33 H -0.11 0.25 0.30 -0.55 8.40 8.30 2aqaA19 ALA 33 HA -0.12 0.13 0.60 -0.75 4.34 4.20 2aqaA19 ALA 33 HB3 -0.18 0.02 0.10 -0.04 1.41 1.32 2aqaA19 ARG 34 H 0.06 0.15 0.09 -0.55 8.46 8.20 2aqaA19 ARG 34 HA -0.01 0.12 0.56 -0.75 4.34 4.26 2aqaA19 ARG 34 HB2 0.00 -0.06 -0.13 -0.04 1.90 1.68 2aqaA19 ARG 34 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.68 2aqaA19 ARG 34 HG2 -0.02 0.30 0.07 -0.04 1.67 1.97 2aqaA19 ARG 34 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 2aqaA19 ARG 34 HD2 -0.10 -0.07 0.09 -0.04 3.22 3.11 2aqaA19 ARG 34 HD3 -0.06 0.03 0.06 -0.04 3.22 3.21 2aqaA19 PHE 35 H -0.25 0.29 0.10 -0.55 8.34 7.92 2aqaA19 PHE 35 HA -0.06 0.09 0.63 -0.75 4.62 4.52 2aqaA19 PHE 35 HB2 -0.05 0.06 0.02 -0.04 3.15 3.14 2aqaA19 PHE 35 HB3 -0.04 0.05 -0.19 -0.04 3.06 2.83 2aqaA19 PHE 35 HD2 -0.05 -0.03 -0.29 -0.04 7.28 6.87 2aqaA19 PHE 35 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.23 2aqaA19 PHE 35 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 2aqaA19 SER 36 H -0.03 0.18 0.12 -0.55 8.46 8.17 2aqaA19 SER 36 HA -0.26 0.24 0.94 -0.75 4.49 4.66 2aqaA19 SER 36 HB2 -0.50 -0.01 0.01 -0.04 3.95 3.40 2aqaA19 SER 36 HB3 -0.47 -0.02 0.04 -0.04 3.93 3.44 2aqaA19 PRO 37 HA 0.01 0.11 0.44 -0.51 4.44 4.49 2aqaA19 PRO 37 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.25 2aqaA19 PRO 37 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2aqaA19 PRO 37 HG2 -0.07 -0.05 0.15 -0.04 2.03 2.02 2aqaA19 PRO 37 HG3 -0.06 0.08 0.10 -0.04 2.03 2.11 2aqaA19 PRO 37 HD2 -0.21 0.11 0.25 -0.04 3.68 3.79 2aqaA19 PRO 37 HD3 -0.14 0.19 0.21 -0.04 3.65 3.86 2aqaA19 ASP 38 H -0.11 0.16 0.00 -0.55 8.40 7.91 2aqaA19 ASP 38 HA 0.01 0.22 0.96 -0.75 4.63 5.07 2aqaA19 ASP 38 HB2 0.01 0.03 0.09 -0.04 2.71 2.81 2aqaA19 ASP 38 HB3 0.07 -0.13 -0.04 -0.04 2.70 2.56 2aqaA19 ASP 39 H 0.06 0.23 0.15 -0.55 8.40 8.30 2aqaA19 ASP 39 HA 0.20 0.17 0.61 -0.75 4.63 4.86 2aqaA19 ASP 39 HB2 0.06 0.05 0.09 -0.04 2.71 2.88 2aqaA19 ASP 39 HB3 0.08 0.04 0.01 -0.04 2.70 2.78 2aqaA19 LYS 40 H 0.11 0.05 -0.05 -0.55 8.42 7.98 2aqaA19 LYS 40 HA 0.06 0.18 0.48 -0.75 4.32 4.28 2aqaA19 LYS 40 HB2 0.06 -0.06 0.05 -0.04 1.87 1.88 2aqaA19 LYS 40 HB3 0.04 0.07 0.01 -0.04 1.79 1.87 2aqaA19 LYS 40 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 2aqaA19 LYS 40 HG3 0.03 0.01 0.01 -0.04 1.46 1.48 2aqaA19 LYS 40 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 2aqaA19 LYS 40 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2aqaA19 LYS 40 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2aqaA19 LYS 40 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2aqaA19 TYR 41 H 0.39 0.07 -0.80 -0.55 8.29 7.39 2aqaA19 TYR 41 HA 0.00 0.05 0.23 -0.75 4.56 4.09 2aqaA19 TYR 41 HB2 -0.01 -0.01 0.04 -0.04 3.06 3.04 2aqaA19 TYR 41 HB3 -0.00 0.02 0.03 -0.04 2.98 2.99 2aqaA19 TYR 41 HD2 -0.00 -0.08 -0.15 -0.04 7.15 6.88 2aqaA19 TYR 41 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82 2aqaA19 SER 42 H -0.37 0.20 -0.59 -0.55 8.46 7.15 2aqaA19 SER 42 HA -0.58 -0.03 0.40 -0.75 4.49 3.52 2aqaA19 SER 42 HB2 -0.19 -0.15 0.03 -0.04 3.95 3.60 2aqaA19 SER 42 HB3 -0.46 0.03 0.09 -0.04 3.93 3.55 2aqaA19 ARG 43 H -0.17 0.18 0.33 -0.55 8.46 8.24 2aqaA19 ARG 43 HA -0.05 0.18 0.56 -0.75 4.34 4.27 2aqaA19 ARG 43 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 2aqaA19 ARG 43 HB3 -0.04 0.12 0.15 -0.04 1.80 1.98 2aqaA19 ARG 43 HG2 -0.07 -0.02 0.15 -0.04 1.67 1.69 2aqaA19 ARG 43 HG3 -0.04 0.02 -0.15 -0.04 1.67 1.45 2aqaA19 ARG 43 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 2aqaA19 ARG 43 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 2aqaA19 GLN 44 H -0.09 0.04 -0.06 -0.55 8.47 7.81 2aqaA19 GLN 44 HA -0.02 0.09 0.32 -0.75 4.36 3.99 2aqaA19 GLN 44 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.12 2aqaA19 GLN 44 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.94 2aqaA19 GLN 44 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 2aqaA19 GLN 44 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 2aqaA19 GLN 44 HE21 0.05 -0.04 -0.13 -0.04 6.97 6.81 2aqaA19 GLN 44 HE22 0.06 0.02 -0.14 -0.04 7.69 7.59 2aqaA19 ARG 45 H -0.05 0.04 -0.38 -0.55 8.46 7.52 2aqaA19 ARG 45 HA -0.01 0.06 0.33 -0.75 4.34 3.97 2aqaA19 ARG 45 HB2 -0.04 0.07 0.03 -0.04 1.90 1.92 2aqaA19 ARG 45 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.71 2aqaA19 ARG 45 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 2aqaA19 ARG 45 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2aqaA19 ARG 45 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2aqaA19 ARG 45 HD3 -0.05 -0.12 -0.02 -0.04 3.22 2.99 2aqaA19 VAL 46 H -0.03 0.05 -0.50 -0.55 8.24 7.21 2aqaA19 VAL 46 HA -0.01 0.02 0.50 -0.75 4.13 3.88 2aqaA19 VAL 46 HB -0.02 0.04 0.18 -0.04 2.12 2.28 2aqaA19 VAL 46 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 2aqaA19 VAL 46 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 2aqaA19 THR 47 H -0.02 0.58 0.08 -0.55 8.28 8.37 2aqaA19 THR 47 HA -0.01 -0.05 0.39 -0.75 4.39 3.96 2aqaA19 THR 47 HB -0.02 -0.07 0.07 -0.04 4.32 4.27 2aqaA19 THR 47 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2aqaA19 LEU 48 H -0.02 0.00 0.13 -0.55 8.37 7.94 2aqaA19 LEU 48 HA -0.02 0.05 0.41 -0.75 4.35 4.04 2aqaA19 LEU 48 HB2 -0.03 -0.07 0.14 -0.04 1.64 1.65 2aqaA19 LEU 48 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.52 2aqaA19 LEU 48 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2aqaA19 LEU 48 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2aqaA19 LEU 48 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2aqaA19 LYS 49 H -0.03 0.10 0.19 -0.55 8.42 8.13 2aqaA19 LYS 49 HA -0.05 0.08 0.64 -0.75 4.32 4.23 2aqaA19 LYS 49 HB2 -0.02 -0.04 0.16 -0.04 1.87 1.93 2aqaA19 LYS 49 HB3 -0.03 0.00 -0.03 -0.04 1.79 1.69 2aqaA19 LYS 49 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 2aqaA19 LYS 49 HG3 -0.00 0.25 0.01 -0.04 1.46 1.67 2aqaA19 LYS 49 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.63 2aqaA19 LYS 49 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2aqaA19 LYS 49 HE2 0.00 0.12 0.04 -0.04 2.99 3.12 2aqaA19 LYS 49 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 2aqaA19 LYS 50 H -0.19 0.13 0.15 -0.55 8.42 7.96 2aqaA19 LYS 50 HA -0.14 0.16 0.76 -0.75 4.32 4.35 2aqaA19 LYS 50 HB2 -0.23 -0.01 0.05 -0.04 1.87 1.64 2aqaA19 LYS 50 HB3 -0.23 0.07 -0.01 -0.04 1.79 1.57 2aqaA19 LYS 50 HG2 -0.09 0.01 -0.03 -0.04 1.46 1.30 2aqaA19 LYS 50 HG3 -0.09 0.06 -0.12 -0.04 1.46 1.27 2aqaA19 LYS 50 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.57 2aqaA19 LYS 50 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 2aqaA19 LYS 50 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2aqaA19 LYS 50 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 2aqaA19 ARG 51 H -0.17 0.14 0.11 -0.55 8.46 7.99 2aqaA19 ARG 51 HA -0.19 0.09 0.66 -0.75 4.34 4.15 2aqaA19 ARG 51 HB2 -0.07 0.03 0.07 -0.04 1.90 1.88 2aqaA19 ARG 51 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.67 2aqaA19 ARG 51 HG2 -0.03 0.04 0.00 -0.04 1.67 1.64 2aqaA19 ARG 51 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.54 2aqaA19 ARG 51 HD2 -0.08 -0.06 0.04 -0.04 3.22 3.07 2aqaA19 ARG 51 HD3 -0.05 0.02 0.04 -0.04 3.22 3.18 2aqaA19 PHE 52 H 0.03 0.15 0.16 -0.55 8.34 8.12 2aqaA19 PHE 52 HA -0.00 0.18 0.62 -0.75 4.62 4.66 2aqaA19 PHE 52 HB2 -0.00 -0.01 0.06 -0.04 3.15 3.16 2aqaA19 PHE 52 HB3 -0.00 0.01 0.06 -0.04 3.06 3.08 2aqaA19 PHE 52 HD2 -0.00 -0.02 0.03 -0.04 7.28 7.24 2aqaA19 PHE 52 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 2aqaA19 PHE 52 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2aqaA19 GLY 53 H 0.11 0.01 -0.06 -0.55 8.43 7.95 2aqaA19 GLY 53 HA2 0.07 0.08 0.43 -0.51 4.01 4.07 2aqaA19 GLY 53 HA3 0.05 0.03 0.31 -0.51 4.01 3.89 2aqaA19 LEU 54 H 0.04 0.42 0.11 -0.55 8.37 8.40 2aqaA19 LEU 54 HA 0.00 0.10 0.48 -0.75 4.35 4.18 2aqaA19 LEU 54 HB2 0.02 -0.01 0.19 -0.04 1.64 1.80 2aqaA19 LEU 54 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2aqaA19 LEU 54 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2aqaA19 LEU 54 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2aqaA19 LEU 54 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 2aqaA19 VAL 55 H 0.02 0.14 0.06 -0.55 8.24 7.91 2aqaA19 VAL 55 HA 0.01 0.22 0.71 -0.75 4.13 4.32 2aqaA19 VAL 55 HB 0.01 -0.07 -0.02 -0.04 2.12 2.00 2aqaA19 VAL 55 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2aqaA19 VAL 55 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 2aqaA19 PRO 56 HA 0.01 -0.01 0.46 -0.51 4.44 4.39 2aqaA19 PRO 56 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2aqaA19 PRO 56 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2aqaA19 PRO 56 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 2aqaA19 PRO 56 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2aqaA19 PRO 56 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 2aqaA19 PRO 56 HD3 0.01 0.16 0.03 -0.04 3.65 3.80 2aqaA19 GLY 57 H 0.01 0.07 0.22 -0.55 8.43 8.17 2aqaA19 GLY 57 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 2aqaA19 GLY 57 HA3 0.01 0.22 0.88 -0.51 4.01 4.60 2aqaA19 GLN 58 H 0.01 0.05 0.10 -0.55 8.47 8.08 2aqaA19 GLN 58 HA 0.01 0.25 0.68 -0.75 4.36 4.54 2aqaA19 GLN 58 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 2aqaA19 GLN 58 HB3 0.01 0.09 -0.19 -0.04 2.02 1.88 2aqaA19 GLN 58 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 2aqaA19 GLN 58 HG3 0.01 -0.07 0.12 -0.04 2.39 2.41 2aqaA19 GLN 58 HE21 0.03 -0.00 0.06 -0.04 6.97 7.01 2aqaA19 GLN 58 HE22 0.03 0.00 0.05 -0.04 7.69 7.73