============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 7 1.000 5.715 2.880 0.881 -99.200 -91.000 PHE 56 1.000 -0.225 9.638 6.440 -99.200 -91.000 TYR 68 0.840 -10.665 -17.543 -7.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryjA12 MET 4 HA 0.02 -0.05 0.16 -0.75 4.52 3.89 1ryjA12 MET 4 HB2 0.03 -0.00 -0.08 -0.04 2.15 2.05 1ryjA12 MET 4 HB3 0.03 -0.05 0.07 -0.04 2.03 2.05 1ryjA12 MET 4 HG2 0.02 -0.00 0.03 -0.04 2.63 2.63 1ryjA12 MET 4 HG3 0.03 -0.01 0.01 -0.04 2.56 2.56 1ryjA12 MET 4 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1ryjA12 VAL 5 H 0.03 0.09 0.09 -0.55 8.24 7.89 1ryjA12 VAL 5 HA 0.02 0.15 0.87 -0.75 4.13 4.41 1ryjA12 VAL 5 HB 0.03 -0.02 0.10 -0.04 2.12 2.18 1ryjA12 VAL 5 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1ryjA12 VAL 5 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1ryjA12 ILE 6 H 0.02 0.16 0.15 -0.55 8.25 8.03 1ryjA12 ILE 6 HA 0.02 0.04 0.65 -0.75 4.18 4.14 1ryjA12 ILE 6 HB 0.02 -0.03 0.19 -0.04 1.89 2.02 1ryjA12 ILE 6 HG12 0.02 0.01 -0.03 -0.04 1.49 1.44 1ryjA12 ILE 6 HG13 0.02 0.05 0.03 -0.04 1.21 1.26 1ryjA12 ILE 6 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 1ryjA12 ILE 6 HD13 0.01 -0.00 0.04 -0.04 0.88 0.88 1ryjA12 GLY 7 H 0.03 0.08 0.01 -0.55 8.43 8.00 1ryjA12 GLY 7 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 1ryjA12 GLY 7 HA3 0.03 0.17 0.82 -0.51 4.01 4.52 1ryjA12 MET 8 H 0.08 0.74 0.23 -0.55 8.47 8.97 1ryjA12 MET 8 HA 0.09 0.16 0.94 -0.75 4.52 4.96 1ryjA12 MET 8 HB2 0.14 0.00 -0.26 -0.04 2.15 1.99 1ryjA12 MET 8 HB3 0.07 0.01 -0.12 -0.04 2.03 1.96 1ryjA12 MET 8 HG2 0.12 0.12 0.00 -0.04 2.63 2.84 1ryjA12 MET 8 HG3 0.36 -0.05 -0.11 -0.04 2.56 2.72 1ryjA12 MET 8 HE3 0.04 0.05 0.01 -0.04 2.10 2.16 1ryjA12 LYS 9 H 0.11 0.14 0.23 -0.55 8.42 8.35 1ryjA12 LYS 9 HA 0.01 0.20 1.01 -0.75 4.32 4.79 1ryjA12 LYS 9 HB2 0.04 0.03 0.01 -0.04 1.87 1.91 1ryjA12 LYS 9 HB3 0.05 -0.04 0.14 -0.04 1.79 1.90 1ryjA12 LYS 9 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1ryjA12 LYS 9 HG3 -0.03 0.07 -0.06 -0.04 1.46 1.40 1ryjA12 LYS 9 HD2 -0.03 0.00 -0.12 -0.04 1.69 1.51 1ryjA12 LYS 9 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1ryjA12 LYS 9 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.84 1ryjA12 LYS 9 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 1ryjA12 PHE 10 H -0.23 0.65 0.36 -0.55 8.34 8.57 1ryjA12 PHE 10 HA 0.02 0.14 0.75 -0.75 4.62 4.78 1ryjA12 PHE 10 HB2 0.02 0.11 0.11 -0.04 3.15 3.34 1ryjA12 PHE 10 HB3 0.02 0.02 -0.11 -0.04 3.06 2.95 1ryjA12 PHE 10 HD2 0.00 0.00 -0.38 -0.04 7.28 6.86 1ryjA12 PHE 10 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1ryjA12 PHE 10 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 1ryjA12 THR 11 H 0.14 0.28 0.29 -0.55 8.28 8.44 1ryjA12 THR 11 HA -0.06 0.10 1.08 -0.75 4.39 4.76 1ryjA12 THR 11 HB 0.02 0.01 0.04 -0.04 4.32 4.35 1ryjA12 THR 11 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 1ryjA12 VAL 12 H -0.00 0.70 0.35 -0.55 8.24 8.74 1ryjA12 VAL 12 HA 0.11 0.37 1.14 -0.75 4.13 4.99 1ryjA12 VAL 12 HB 0.19 -0.03 -0.05 -0.04 2.12 2.19 1ryjA12 VAL 12 HG13 0.01 0.02 0.13 -0.04 0.97 1.08 1ryjA12 VAL 12 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 1ryjA12 ILE 13 H 0.05 0.76 0.34 -0.55 8.25 8.85 1ryjA12 ILE 13 HA 0.02 0.20 1.16 -0.75 4.18 4.80 1ryjA12 ILE 13 HB 0.02 -0.05 -0.02 -0.04 1.89 1.80 1ryjA12 ILE 13 HG12 0.01 -0.02 -0.23 -0.04 1.49 1.21 1ryjA12 ILE 13 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 1ryjA12 ILE 13 HG23 0.03 0.03 0.07 -0.04 0.93 1.01 1ryjA12 ILE 13 HD13 0.01 0.03 -0.31 -0.04 0.88 0.56 1ryjA12 THR 14 H 0.01 0.86 0.33 -0.55 8.28 8.93 1ryjA12 THR 14 HA 0.02 0.37 1.08 -0.75 4.39 5.09 1ryjA12 THR 14 HB 0.01 -0.10 0.10 -0.04 4.32 4.29 1ryjA12 THR 14 HG23 0.02 -0.02 0.15 -0.04 1.22 1.33 1ryjA12 ASP 15 H 0.01 0.27 0.29 -0.55 8.40 8.42 1ryjA12 ASP 15 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1ryjA12 ASP 15 HB2 0.01 -0.03 0.25 -0.04 2.71 2.89 1ryjA12 ASP 15 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 1ryjA12 ASP 16 H 0.01 -0.01 -0.41 -0.55 8.40 7.45 1ryjA12 ASP 16 HA 0.00 0.14 0.57 -0.75 4.63 4.58 1ryjA12 ASP 16 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 1ryjA12 ASP 16 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.66 1ryjA12 GLY 17 H 0.01 0.41 -0.26 -0.55 8.43 8.04 1ryjA12 GLY 17 HA2 0.00 0.03 0.31 -0.51 4.01 3.85 1ryjA12 GLY 17 HA3 0.00 0.21 0.79 -0.51 4.01 4.50 1ryjA12 LYS 18 H 0.00 0.19 0.19 -0.55 8.42 8.25 1ryjA12 LYS 18 HA 0.01 0.23 1.08 -0.75 4.32 4.89 1ryjA12 LYS 18 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1ryjA12 LYS 18 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 1ryjA12 LYS 18 HG2 0.00 0.01 -0.29 -0.04 1.46 1.14 1ryjA12 LYS 18 HG3 0.01 -0.02 -0.22 -0.04 1.46 1.20 1ryjA12 LYS 18 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 1ryjA12 LYS 18 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1ryjA12 LYS 18 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.86 1ryjA12 LYS 18 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1ryjA12 LYS 19 H -0.00 0.75 0.35 -0.55 8.42 8.97 1ryjA12 LYS 19 HA -0.02 0.07 0.56 -0.75 4.32 4.18 1ryjA12 LYS 19 HB2 -0.01 0.08 -0.11 -0.04 1.87 1.78 1ryjA12 LYS 19 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1ryjA12 LYS 19 HG2 -0.04 0.07 -0.18 -0.04 1.46 1.27 1ryjA12 LYS 19 HG3 -0.03 -0.02 0.11 -0.04 1.46 1.49 1ryjA12 LYS 19 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1ryjA12 LYS 19 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1ryjA12 LYS 19 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1ryjA12 LYS 19 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1ryjA12 ILE 20 H -0.04 0.18 0.16 -0.55 8.25 8.00 1ryjA12 ILE 20 HA -0.10 0.06 1.06 -0.75 4.18 4.44 1ryjA12 ILE 20 HB -0.03 -0.05 0.02 -0.04 1.89 1.79 1ryjA12 ILE 20 HG12 -0.09 0.12 -0.34 -0.04 1.49 1.13 1ryjA12 ILE 20 HG13 -0.03 -0.03 -0.14 -0.04 1.21 0.97 1ryjA12 ILE 20 HG23 -0.04 0.00 0.03 -0.04 0.93 0.88 1ryjA12 ILE 20 HD13 -0.08 -0.01 -0.29 -0.04 0.88 0.46 1ryjA12 LEU 21 H -0.33 0.58 0.43 -0.55 8.37 8.51 1ryjA12 LEU 21 HA -0.15 0.15 0.74 -0.75 4.35 4.34 1ryjA12 LEU 21 HB2 -0.16 -0.01 0.14 -0.04 1.64 1.57 1ryjA12 LEU 21 HB3 -0.14 0.05 -0.11 -0.04 1.64 1.39 1ryjA12 LEU 21 HG -0.54 0.03 0.04 -0.04 1.64 1.13 1ryjA12 LEU 21 HD13 -0.38 -0.01 -0.29 -0.04 0.93 0.21 1ryjA12 LEU 21 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1ryjA12 GLU 22 H -0.14 0.23 0.22 -0.55 8.60 8.36 1ryjA12 GLU 22 HA -0.16 0.23 1.06 -0.75 4.29 4.67 1ryjA12 GLU 22 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.04 1ryjA12 GLU 22 HB3 -0.06 -0.01 -0.11 -0.04 1.99 1.76 1ryjA12 GLU 22 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1ryjA12 GLU 22 HG3 -0.03 -0.00 -0.10 -0.04 2.34 2.16 1ryjA12 SER 23 H 0.07 0.69 0.31 -0.55 8.46 8.98 1ryjA12 SER 23 HA 0.03 0.15 0.85 -0.75 4.49 4.77 1ryjA12 SER 23 HB2 0.16 0.04 0.11 -0.04 3.95 4.22 1ryjA12 SER 23 HB3 0.07 -0.01 0.10 -0.04 3.93 4.04 1ryjA12 GLY 24 H 0.02 0.22 0.11 -0.55 8.43 8.24 1ryjA12 GLY 24 HA2 0.03 0.08 0.40 -0.51 4.01 4.00 1ryjA12 GLY 24 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 1ryjA12 ALA 25 H 0.04 0.04 -0.70 -0.55 8.40 7.23 1ryjA12 ALA 25 HA 0.02 0.22 0.85 -0.75 4.34 4.67 1ryjA12 ALA 25 HB3 0.01 0.02 -0.06 -0.04 1.41 1.33 1ryjA12 PRO 26 HA -0.02 0.03 0.52 -0.51 4.44 4.46 1ryjA12 PRO 26 HB2 -0.03 0.01 0.06 -0.04 2.28 2.29 1ryjA12 PRO 26 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1ryjA12 PRO 26 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1ryjA12 PRO 26 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1ryjA12 PRO 26 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1ryjA12 PRO 26 HD3 0.02 0.12 0.18 -0.04 3.65 3.92 1ryjA12 ARG 27 H -0.11 0.19 0.24 -0.55 8.46 8.23 1ryjA12 ARG 27 HA -0.06 0.22 0.92 -0.75 4.34 4.66 1ryjA12 ARG 27 HB2 -0.02 0.14 -0.14 -0.04 1.90 1.84 1ryjA12 ARG 27 HB3 -0.06 0.00 -0.03 -0.04 1.80 1.67 1ryjA12 ARG 27 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 1ryjA12 ARG 27 HG3 -0.04 -0.24 0.15 -0.04 1.67 1.51 1ryjA12 ARG 27 HD2 -0.00 0.03 -0.16 -0.04 3.22 3.05 1ryjA12 ARG 27 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1ryjA12 ARG 28 H -0.07 0.12 0.19 -0.55 8.46 8.15 1ryjA12 ARG 28 HA -0.16 0.22 0.95 -0.75 4.34 4.60 1ryjA12 ARG 28 HB2 -0.08 0.07 0.01 -0.04 1.90 1.86 1ryjA12 ARG 28 HB3 -0.06 -0.15 0.06 -0.04 1.80 1.62 1ryjA12 ARG 28 HG2 -0.07 0.06 0.11 -0.04 1.67 1.72 1ryjA12 ARG 28 HG3 -0.09 0.09 -0.49 -0.04 1.67 1.14 1ryjA12 ARG 28 HD2 -0.04 0.00 -0.07 -0.04 3.22 3.06 1ryjA12 ARG 28 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1ryjA12 ILE 29 H -0.11 0.72 0.23 -0.55 8.25 8.54 1ryjA12 ILE 29 HA -0.08 0.05 0.40 -0.75 4.18 3.79 1ryjA12 ILE 29 HB -0.05 -0.05 0.22 -0.04 1.89 1.96 1ryjA12 ILE 29 HG12 -0.11 0.29 0.05 -0.04 1.49 1.68 1ryjA12 ILE 29 HG13 -0.06 0.06 -0.02 -0.04 1.21 1.15 1ryjA12 ILE 29 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.69 1ryjA12 ILE 29 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.63 1ryjA12 LYS 30 H -0.04 0.50 0.07 -0.55 8.42 8.39 1ryjA12 LYS 30 HA -0.02 0.04 0.36 -0.75 4.32 3.95 1ryjA12 LYS 30 HB2 -0.02 0.01 0.11 -0.04 1.87 1.92 1ryjA12 LYS 30 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.76 1ryjA12 LYS 30 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.39 1ryjA12 LYS 30 HG3 -0.01 0.02 -0.16 -0.04 1.46 1.26 1ryjA12 LYS 30 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.71 1ryjA12 LYS 30 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 1ryjA12 LYS 30 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ryjA12 LYS 30 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ryjA12 ASP 31 H -0.04 0.08 -0.46 -0.55 8.40 7.44 1ryjA12 ASP 31 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1ryjA12 ASP 31 HB2 -0.03 0.05 0.20 -0.04 2.71 2.89 1ryjA12 ASP 31 HB3 -0.02 0.06 0.01 -0.04 2.70 2.72 1ryjA12 VAL 32 H -0.03 0.51 0.02 -0.55 8.24 8.19 1ryjA12 VAL 32 HA 0.02 0.06 0.31 -0.75 4.13 3.76 1ryjA12 VAL 32 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1ryjA12 VAL 32 HG13 0.10 0.01 -0.14 -0.04 0.97 0.89 1ryjA12 VAL 32 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1ryjA12 LEU 33 H -0.01 0.64 -0.07 -0.55 8.37 8.38 1ryjA12 LEU 33 HA 0.01 0.05 0.33 -0.75 4.35 3.98 1ryjA12 LEU 33 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 1ryjA12 LEU 33 HB3 -0.01 0.00 0.01 -0.04 1.64 1.61 1ryjA12 LEU 33 HG 0.00 0.22 -0.02 -0.04 1.64 1.80 1ryjA12 LEU 33 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 1ryjA12 LEU 33 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.68 1ryjA12 GLY 34 H -0.00 0.30 -0.43 -0.55 8.43 7.75 1ryjA12 GLY 34 HA2 0.00 -0.00 0.46 -0.51 4.01 3.96 1ryjA12 GLY 34 HA3 -0.00 0.14 0.38 -0.51 4.01 4.02 1ryjA12 GLU 35 H 0.00 0.72 -0.01 -0.55 8.60 8.77 1ryjA12 GLU 35 HA 0.00 0.05 0.46 -0.75 4.29 4.04 1ryjA12 GLU 35 HB2 0.01 0.15 0.14 -0.04 2.09 2.34 1ryjA12 GLU 35 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1ryjA12 GLU 35 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1ryjA12 GLU 35 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1ryjA12 LEU 36 H 0.01 0.29 -0.49 -0.55 8.37 7.63 1ryjA12 LEU 36 HA 0.01 0.12 0.72 -0.75 4.35 4.45 1ryjA12 LEU 36 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 1ryjA12 LEU 36 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 1ryjA12 LEU 36 HG 0.02 0.19 0.01 -0.04 1.64 1.82 1ryjA12 LEU 36 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.80 1ryjA12 LEU 36 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1ryjA12 GLU 37 H 0.01 0.22 -0.65 -0.55 8.60 7.63 1ryjA12 GLU 37 HA 0.00 0.05 0.31 -0.75 4.29 3.90 1ryjA12 GLU 37 HB2 0.00 0.02 -0.22 -0.04 2.09 1.85 1ryjA12 GLU 37 HB3 0.01 0.09 0.08 -0.04 1.99 2.12 1ryjA12 GLU 37 HG2 0.00 -0.05 0.10 -0.04 2.34 2.35 1ryjA12 GLU 37 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1ryjA12 ILE 38 H 0.01 0.56 -0.07 -0.55 8.25 8.20 1ryjA12 ILE 38 HA 0.01 0.23 0.91 -0.75 4.18 4.57 1ryjA12 ILE 38 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1ryjA12 ILE 38 HG12 0.01 0.05 -0.13 -0.04 1.49 1.38 1ryjA12 ILE 38 HG13 0.01 0.09 -0.40 -0.04 1.21 0.87 1ryjA12 ILE 38 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1ryjA12 ILE 38 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 1ryjA12 PRO 39 HA 0.00 0.03 0.38 -0.51 4.44 4.35 1ryjA12 PRO 39 HB2 0.01 -0.07 0.12 -0.04 2.28 2.29 1ryjA12 PRO 39 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1ryjA12 PRO 39 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1ryjA12 PRO 39 HG3 0.01 0.10 0.03 -0.04 2.03 2.12 1ryjA12 PRO 39 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1ryjA12 PRO 39 HD3 0.01 0.42 0.25 -0.04 3.65 4.29 1ryjA12 ILE 40 H 0.00 0.24 0.23 -0.55 8.25 8.17 1ryjA12 ILE 40 HA 0.01 0.13 0.43 -0.75 4.18 4.00 1ryjA12 ILE 40 HB -0.00 0.04 0.09 -0.04 1.89 1.98 1ryjA12 ILE 40 HG12 0.00 0.07 0.08 -0.04 1.49 1.61 1ryjA12 ILE 40 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1ryjA12 ILE 40 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ryjA12 ILE 40 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.81 1ryjA12 GLU 41 H 0.00 -0.00 -0.38 -0.55 8.60 7.67 1ryjA12 GLU 41 HA 0.00 0.08 0.33 -0.75 4.29 3.95 1ryjA12 GLU 41 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.06 1ryjA12 GLU 41 HB3 -0.00 0.05 -0.06 -0.04 1.99 1.94 1ryjA12 GLU 41 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1ryjA12 GLU 41 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 1ryjA12 THR 42 H 0.01 0.25 -0.47 -0.55 8.28 7.52 1ryjA12 THR 42 HA 0.01 0.22 0.86 -0.75 4.39 4.73 1ryjA12 THR 42 HB 0.01 -0.05 -0.10 -0.04 4.32 4.14 1ryjA12 THR 42 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1ryjA12 VAL 43 H 0.01 0.29 -0.20 -0.55 8.24 7.79 1ryjA12 VAL 43 HA 0.02 -0.04 1.06 -0.75 4.13 4.42 1ryjA12 VAL 43 HB 0.02 -0.06 -0.12 -0.04 2.12 1.92 1ryjA12 VAL 43 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1ryjA12 VAL 43 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.65 1ryjA12 VAL 44 H 0.01 0.46 0.13 -0.55 8.24 8.29 1ryjA12 VAL 44 HA 0.01 0.16 0.92 -0.75 4.13 4.47 1ryjA12 VAL 44 HB 0.01 0.14 0.20 -0.04 2.12 2.43 1ryjA12 VAL 44 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1ryjA12 VAL 44 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1ryjA12 VAL 45 H 0.00 0.25 0.20 -0.55 8.24 8.14 1ryjA12 VAL 45 HA 0.01 0.16 0.97 -0.75 4.13 4.51 1ryjA12 VAL 45 HB -0.00 0.08 0.04 -0.04 2.12 2.19 1ryjA12 VAL 45 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1ryjA12 VAL 45 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1ryjA12 LYS 46 H 0.01 0.79 0.44 -0.55 8.42 9.11 1ryjA12 LYS 46 HA 0.01 0.38 1.14 -0.75 4.32 5.09 1ryjA12 LYS 46 HB2 0.01 0.06 0.06 -0.04 1.87 1.97 1ryjA12 LYS 46 HB3 0.02 -0.18 -0.16 -0.04 1.79 1.43 1ryjA12 LYS 46 HG2 0.01 0.07 -0.50 -0.04 1.46 1.00 1ryjA12 LYS 46 HG3 0.01 -0.04 -0.34 -0.04 1.46 1.06 1ryjA12 LYS 46 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 1ryjA12 LYS 46 HD3 0.01 -0.06 -0.18 -0.04 1.68 1.41 1ryjA12 LYS 46 HE2 0.01 0.09 -0.14 -0.04 2.99 2.91 1ryjA12 LYS 46 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1ryjA12 LYS 47 H 0.01 0.81 0.28 -0.55 8.42 8.97 1ryjA12 LYS 47 HA 0.01 0.22 1.09 -0.75 4.32 4.90 1ryjA12 LYS 47 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 1ryjA12 LYS 47 HB3 0.03 0.03 0.04 -0.04 1.79 1.84 1ryjA12 LYS 47 HG2 -0.04 0.04 0.01 -0.04 1.46 1.44 1ryjA12 LYS 47 HG3 -0.02 -0.03 -0.29 -0.04 1.46 1.08 1ryjA12 LYS 47 HD2 -0.08 -0.02 -0.17 -0.04 1.69 1.38 1ryjA12 LYS 47 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 1ryjA12 LYS 47 HE2 -0.09 -0.08 -0.05 -0.04 2.99 2.74 1ryjA12 LYS 47 HE3 -0.15 0.43 -0.12 -0.04 2.99 3.11 1ryjA12 ASN 48 H 0.03 0.83 0.33 -0.55 8.53 9.17 1ryjA12 ASN 48 HA 0.03 0.02 0.41 -0.75 4.76 4.47 1ryjA12 ASN 48 HB2 0.05 -0.06 -0.15 -0.04 2.88 2.67 1ryjA12 ASN 48 HB3 0.03 0.12 0.18 -0.04 2.79 3.08 1ryjA12 ASN 48 HD21 0.04 -0.15 0.14 -0.04 7.03 7.02 1ryjA12 ASN 48 HD22 0.02 0.07 0.09 -0.04 7.74 7.88 1ryjA12 GLY 49 H 0.02 0.04 -0.50 -0.55 8.43 7.44 1ryjA12 GLY 49 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 1ryjA12 GLY 49 HA3 0.01 0.22 0.76 -0.51 4.01 4.49 1ryjA12 GLN 50 H 0.02 0.46 -0.38 -0.55 8.47 8.02 1ryjA12 GLN 50 HA 0.01 0.10 0.53 -0.75 4.36 4.25 1ryjA12 GLN 50 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 1ryjA12 GLN 50 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1ryjA12 GLN 50 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.33 1ryjA12 GLN 50 HG3 0.02 0.06 -0.06 -0.04 2.39 2.36 1ryjA12 GLN 50 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1ryjA12 GLN 50 HE22 0.01 -0.04 0.00 -0.04 7.69 7.63 1ryjA12 ILE 51 H 0.01 0.16 0.19 -0.55 8.25 8.05 1ryjA12 ILE 51 HA 0.01 0.18 0.85 -0.75 4.18 4.46 1ryjA12 ILE 51 HB 0.01 -0.04 0.22 -0.04 1.89 2.03 1ryjA12 ILE 51 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 1ryjA12 ILE 51 HG13 0.01 0.02 -0.04 -0.04 1.21 1.16 1ryjA12 ILE 51 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1ryjA12 ILE 51 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 1ryjA12 VAL 52 H 0.00 0.71 0.42 -0.55 8.24 8.83 1ryjA12 VAL 52 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1ryjA12 VAL 52 HB -0.00 -0.15 0.12 -0.04 2.12 2.06 1ryjA12 VAL 52 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 1ryjA12 VAL 52 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 1ryjA12 ILE 53 H -0.00 0.09 0.14 -0.55 8.25 7.92 1ryjA12 ILE 53 HA -0.01 0.32 0.94 -0.75 4.18 4.68 1ryjA12 ILE 53 HB -0.01 -0.16 0.22 -0.04 1.89 1.91 1ryjA12 ILE 53 HG12 -0.00 0.07 0.05 -0.04 1.49 1.57 1ryjA12 ILE 53 HG13 -0.01 -0.35 -0.12 -0.04 1.21 0.69 1ryjA12 ILE 53 HG23 -0.00 0.05 -0.06 -0.04 0.93 0.88 1ryjA12 ILE 53 HD13 -0.00 0.05 0.01 -0.04 0.88 0.89 1ryjA12 ASP 54 H -0.01 0.24 0.17 -0.55 8.40 8.25 1ryjA12 ASP 54 HA -0.03 0.14 0.40 -0.75 4.63 4.39 1ryjA12 ASP 54 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 1ryjA12 ASP 54 HB3 -0.01 0.09 0.08 -0.04 2.70 2.82 1ryjA12 GLU 55 H -0.02 0.07 -0.35 -0.55 8.60 7.76 1ryjA12 GLU 55 HA -0.03 0.14 0.55 -0.75 4.29 4.20 1ryjA12 GLU 55 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 1ryjA12 GLU 55 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 1ryjA12 GLU 55 HG2 -0.02 0.00 0.03 -0.04 2.34 2.32 1ryjA12 GLU 55 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1ryjA12 GLU 56 H -0.04 0.13 -0.60 -0.55 8.60 7.54 1ryjA12 GLU 56 HA -0.03 0.13 0.70 -0.75 4.29 4.34 1ryjA12 GLU 56 HB2 -0.05 0.08 0.09 -0.04 2.09 2.17 1ryjA12 GLU 56 HB3 -0.05 0.12 -0.05 -0.04 1.99 1.97 1ryjA12 GLU 56 HG2 -0.01 -0.18 -0.07 -0.04 2.34 2.04 1ryjA12 GLU 56 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.32 1ryjA12 GLU 57 H -0.12 0.16 0.17 -0.55 8.60 8.27 1ryjA12 GLU 57 HA -0.25 0.02 0.62 -0.75 4.29 3.92 1ryjA12 GLU 57 HB2 -0.51 -0.02 0.04 -0.04 2.09 1.56 1ryjA12 GLU 57 HB3 -0.44 0.11 -0.03 -0.04 1.99 1.58 1ryjA12 GLU 57 HG2 -0.08 0.00 0.05 -0.04 2.34 2.27 1ryjA12 GLU 57 HG3 -0.05 0.03 -0.00 -0.04 2.34 2.28 1ryjA12 ILE 58 H -0.37 0.67 0.37 -0.55 8.25 8.37 1ryjA12 ILE 58 HA -0.43 0.10 0.78 -0.75 4.18 3.88 1ryjA12 ILE 58 HB -0.38 -0.04 0.08 -0.04 1.89 1.52 1ryjA12 ILE 58 HG12 -0.33 0.01 -0.17 -0.04 1.49 0.96 1ryjA12 ILE 58 HG13 -0.28 -0.02 -0.15 -0.04 1.21 0.72 1ryjA12 ILE 58 HG23 -0.84 0.01 -0.14 -0.04 0.93 -0.08 1ryjA12 ILE 58 HD13 -0.40 -0.01 -0.21 -0.04 0.88 0.21 1ryjA12 PHE 59 H -0.13 0.14 0.12 -0.55 8.34 7.92 1ryjA12 PHE 59 HA -0.03 0.19 0.89 -0.75 4.62 4.92 1ryjA12 PHE 59 HB2 -0.02 -0.04 -0.04 -0.04 3.15 3.01 1ryjA12 PHE 59 HB3 -0.01 0.08 -0.01 -0.04 3.06 3.08 1ryjA12 PHE 59 HD2 -0.03 -0.02 -0.05 -0.04 7.28 7.15 1ryjA12 PHE 59 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 1ryjA12 PHE 59 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.19 1ryjA12 ASP 60 H 0.17 0.18 0.14 -0.55 8.40 8.34 1ryjA12 ASP 60 HA 0.14 -0.01 0.65 -0.75 4.63 4.66 1ryjA12 ASP 60 HB2 0.09 0.06 0.19 -0.04 2.71 3.01 1ryjA12 ASP 60 HB3 0.09 0.02 0.23 -0.04 2.70 3.00 1ryjA12 GLY 61 H 0.14 0.76 0.51 -0.55 8.43 9.29 1ryjA12 GLY 61 HA2 0.08 0.00 0.40 -0.51 4.01 3.98 1ryjA12 GLY 61 HA3 0.06 0.13 0.79 -0.51 4.01 4.48 1ryjA12 ASP 62 H 0.14 0.31 0.10 -0.55 8.40 8.40 1ryjA12 ASP 62 HA 0.08 0.18 0.81 -0.75 4.63 4.94 1ryjA12 ASP 62 HB2 0.19 -0.01 -0.04 -0.04 2.71 2.81 1ryjA12 ASP 62 HB3 0.07 -0.02 0.06 -0.04 2.70 2.78 1ryjA12 ILE 63 H 0.07 0.14 0.22 -0.55 8.25 8.12 1ryjA12 ILE 63 HA 0.11 0.19 1.05 -0.75 4.18 4.77 1ryjA12 ILE 63 HB 0.05 -0.10 0.17 -0.04 1.89 1.96 1ryjA12 ILE 63 HG12 0.05 0.01 -0.11 -0.04 1.49 1.41 1ryjA12 ILE 63 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1ryjA12 ILE 63 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 1ryjA12 ILE 63 HD13 0.06 0.03 -0.10 -0.04 0.88 0.83 1ryjA12 ILE 64 H 0.14 0.74 0.38 -0.55 8.25 8.96 1ryjA12 ILE 64 HA 0.03 0.18 1.10 -0.75 4.18 4.74 1ryjA12 ILE 64 HB 0.19 0.03 0.16 -0.04 1.89 2.23 1ryjA12 ILE 64 HG12 0.06 -0.00 -0.18 -0.04 1.49 1.32 1ryjA12 ILE 64 HG13 -0.20 -0.01 -0.11 -0.04 1.21 0.86 1ryjA12 ILE 64 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 1ryjA12 ILE 64 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 1ryjA12 GLU 65 H 0.03 0.74 0.33 -0.55 8.60 9.16 1ryjA12 GLU 65 HA 0.03 0.28 1.08 -0.75 4.29 4.93 1ryjA12 GLU 65 HB2 0.02 -0.09 0.05 -0.04 2.09 2.03 1ryjA12 GLU 65 HB3 0.02 0.08 -0.01 -0.04 1.99 2.04 1ryjA12 GLU 65 HG2 0.03 0.07 -0.18 -0.04 2.34 2.21 1ryjA12 GLU 65 HG3 0.03 -0.12 -0.35 -0.04 2.34 1.86 1ryjA12 VAL 66 H 0.03 0.77 0.28 -0.55 8.24 8.76 1ryjA12 VAL 66 HA 0.02 0.26 1.13 -0.75 4.13 4.78 1ryjA12 VAL 66 HB 0.03 -0.04 0.10 -0.04 2.12 2.16 1ryjA12 VAL 66 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 1ryjA12 VAL 66 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1ryjA12 ILE 67 H 0.01 0.66 0.15 -0.55 8.25 8.53 1ryjA12 ILE 67 HA 0.01 0.08 0.99 -0.75 4.18 4.51 1ryjA12 ILE 67 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 1ryjA12 ILE 67 HG12 0.01 0.05 -0.22 -0.04 1.49 1.29 1ryjA12 ILE 67 HG13 0.01 -0.08 -0.34 -0.04 1.21 0.76 1ryjA12 ILE 67 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1ryjA12 ILE 67 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 1ryjA12 ARG 68 H 0.01 0.12 0.12 -0.55 8.46 8.16 1ryjA12 ARG 68 HA 0.02 -0.12 0.82 -0.75 4.34 4.30 1ryjA12 ARG 68 HB2 0.03 0.21 0.07 -0.04 1.90 2.16 1ryjA12 ARG 68 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1ryjA12 ARG 68 HG2 0.01 -0.10 0.10 -0.04 1.67 1.64 1ryjA12 ARG 68 HG3 0.02 0.06 -0.25 -0.04 1.67 1.46 1ryjA12 ARG 68 HD2 0.03 0.07 -0.05 -0.04 3.22 3.22 1ryjA12 ARG 68 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1ryjA12 VAL 69 H 0.03 0.39 0.28 -0.55 8.24 8.40 1ryjA12 VAL 69 HA 0.03 0.05 0.58 -0.75 4.13 4.04 1ryjA12 VAL 69 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 1ryjA12 VAL 69 HG13 0.04 0.04 0.03 -0.04 0.97 1.04 1ryjA12 VAL 69 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.79 1ryjA12 ILE 70 H 0.02 0.18 0.21 -0.55 8.25 8.11 1ryjA12 ILE 70 HA 0.04 0.14 0.82 -0.75 4.18 4.43 1ryjA12 ILE 70 HB -0.03 0.04 0.01 -0.04 1.89 1.88 1ryjA12 ILE 70 HG12 -0.11 -0.00 -0.08 -0.04 1.49 1.26 1ryjA12 ILE 70 HG13 -0.18 -0.03 -0.46 -0.04 1.21 0.50 1ryjA12 ILE 70 HG23 -0.02 -0.00 0.09 -0.04 0.93 0.96 1ryjA12 ILE 70 HD13 -0.24 -0.01 -0.01 -0.04 0.88 0.58 1ryjA12 TYR 71 H 0.11 0.20 0.08 -0.55 8.29 8.13 1ryjA12 TYR 71 HA 0.00 0.14 0.70 -0.75 4.56 4.65 1ryjA12 TYR 71 HB2 0.00 0.01 0.04 -0.04 3.06 3.07 1ryjA12 TYR 71 HB3 0.00 0.05 0.05 -0.04 2.98 3.04 1ryjA12 TYR 71 HD2 0.00 0.03 0.10 -0.04 7.15 7.24 1ryjA12 TYR 71 HE2 0.00 0.01 0.05 -0.04 6.85 6.87 1ryjA12 GLY 72 H 0.01 0.37 0.05 -0.55 8.43 8.32 1ryjA12 GLY 72 HA2 -0.09 0.05 0.59 -0.51 4.01 4.05 1ryjA12 GLY 72 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 1ryjA12 GLY 73 H -0.02 0.26 0.09 -0.55 8.43 8.21 1ryjA12 GLY 73 HA2 0.03 0.21 0.57 -0.51 4.01 4.31 1ryjA12 GLY 73 HA3 0.04 0.05 0.15 -0.51 4.01 3.74