============================================================================= 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 2 0.900 13.131 -3.050 -4.748 -99.200 -91.000 TYR 5 0.840 5.565 -3.098 -17.446 -99.200 -91.000 TYR 15 0.840 5.953 2.205 -14.476 -99.200 -91.000 HIS 31 0.900 -7.427 -1.051 -9.857 -99.200 -91.000 PHE 35 1.000 -14.256 1.020 -2.734 -99.200 -91.000 TYR 41 0.840 -3.756 0.098 -13.597 -99.200 -91.000 PHE 52 1.000 3.818 2.777 -7.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2yA10 MET 1 HA -0.14 -0.07 0.16 -0.75 4.52 3.72 1y2yA10 MET 1 HB2 -0.07 0.06 -0.03 -0.04 2.15 2.07 1y2yA10 MET 1 HB3 -0.03 -0.06 0.14 -0.04 2.03 2.03 1y2yA10 MET 1 HG2 -0.06 -0.01 0.03 -0.04 2.63 2.56 1y2yA10 MET 1 HG3 -0.03 0.01 0.03 -0.04 2.56 2.52 1y2yA10 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1y2yA10 HIS 2 H 0.01 0.13 0.14 -0.55 8.41 8.14 1y2yA10 HIS 2 HA -0.04 0.20 0.88 -0.75 4.63 4.91 1y2yA10 HIS 2 HB2 0.01 0.01 0.03 -0.04 3.26 3.28 1y2yA10 HIS 2 HB3 0.00 -0.15 0.11 -0.04 3.20 3.12 1y2yA10 HIS 2 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.90 1y2yA10 HIS 2 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1y2yA10 LEU 3 H 0.08 -0.09 0.14 -0.55 8.37 7.95 1y2yA10 LEU 3 HA -0.11 -0.09 0.25 -0.75 4.35 3.65 1y2yA10 LEU 3 HB2 0.12 -0.08 -0.12 -0.04 1.64 1.52 1y2yA10 LEU 3 HB3 0.07 0.29 -0.11 -0.04 1.64 1.85 1y2yA10 LEU 3 HG 0.29 -0.01 -0.13 -0.04 1.64 1.75 1y2yA10 LEU 3 HD13 -0.16 0.01 -0.26 -0.04 0.93 0.49 1y2yA10 LEU 3 HD23 -0.11 -0.04 -0.31 -0.04 0.89 0.39 1y2yA10 MET 4 H -0.29 0.59 0.04 -0.55 8.47 8.26 1y2yA10 MET 4 HA -0.45 0.04 0.51 -0.75 4.52 3.87 1y2yA10 MET 4 HB2 -0.39 0.01 -0.01 -0.04 2.15 1.72 1y2yA10 MET 4 HB3 -0.22 0.08 -0.43 -0.04 2.03 1.42 1y2yA10 MET 4 HG2 -0.25 -0.02 -0.30 -0.04 2.63 2.02 1y2yA10 MET 4 HG3 -0.20 -0.00 -0.15 -0.04 2.56 2.17 1y2yA10 MET 4 HE3 -0.18 -0.03 -0.14 -0.04 2.10 1.72 1y2yA10 TYR 5 H -0.81 0.17 0.04 -0.55 8.29 7.14 1y2yA10 TYR 5 HA -0.20 0.23 -0.31 -0.75 4.56 3.52 1y2yA10 TYR 5 HB2 -0.03 -0.22 -0.39 -0.04 3.06 2.37 1y2yA10 TYR 5 HB3 -0.18 0.06 -0.09 -0.04 2.98 2.73 1y2yA10 TYR 5 HD2 -0.19 -0.09 -0.00 -0.04 7.15 6.83 1y2yA10 TYR 5 HE2 -0.03 0.02 0.03 -0.04 6.85 6.82 1y2yA10 THR 6 H -0.09 0.86 0.18 -0.55 8.28 8.68 1y2yA10 THR 6 HA -0.09 0.20 0.80 -0.75 4.39 4.55 1y2yA10 THR 6 HB -0.10 -0.10 0.14 -0.04 4.32 4.22 1y2yA10 THR 6 HG23 -0.11 0.05 -0.07 -0.04 1.22 1.05 1y2yA10 LEU 7 H 0.04 0.49 -0.02 -0.55 8.37 8.33 1y2yA10 LEU 7 HA -0.08 -0.23 0.29 -0.75 4.35 3.58 1y2yA10 LEU 7 HB2 -0.01 0.18 -0.02 -0.04 1.64 1.74 1y2yA10 LEU 7 HB3 -0.01 -0.22 0.01 -0.04 1.64 1.37 1y2yA10 LEU 7 HG 0.15 -0.01 -0.11 -0.04 1.64 1.63 1y2yA10 LEU 7 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 1y2yA10 LEU 7 HD23 0.02 0.01 -0.33 -0.04 0.89 0.55 1y2yA10 GLY 8 H -0.07 -0.03 -0.75 -0.55 8.43 7.04 1y2yA10 GLY 8 HA2 -0.05 0.10 0.25 -0.51 4.01 3.79 1y2yA10 GLY 8 HA3 -0.09 0.08 0.42 -0.51 4.01 3.90 1y2yA10 PRO 9 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1y2yA10 PRO 9 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 1y2yA10 PRO 9 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1y2yA10 PRO 9 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1y2yA10 PRO 9 HG3 0.01 0.14 0.05 -0.04 2.03 2.19 1y2yA10 PRO 9 HD2 -0.03 0.04 0.27 -0.04 3.68 3.92 1y2yA10 PRO 9 HD3 -0.01 0.18 0.16 -0.04 3.65 3.93 1y2yA10 ASP 10 H -0.04 -0.00 -0.68 -0.55 8.40 7.13 1y2yA10 ASP 10 HA -0.00 0.10 0.56 -0.75 4.63 4.53 1y2yA10 ASP 10 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 1y2yA10 ASP 10 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.60 1y2yA10 GLY 11 H -0.04 0.44 0.03 -0.55 8.43 8.32 1y2yA10 GLY 11 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.66 1y2yA10 GLY 11 HA3 -0.01 0.23 0.88 -0.51 4.01 4.61 1y2yA10 LYS 12 H -0.05 0.03 0.23 -0.55 8.42 8.08 1y2yA10 LYS 12 HA -0.00 0.30 0.97 -0.75 4.32 4.83 1y2yA10 LYS 12 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 1y2yA10 LYS 12 HB3 0.06 0.06 0.01 -0.04 1.79 1.89 1y2yA10 LYS 12 HG2 0.04 0.05 -0.02 -0.04 1.46 1.48 1y2yA10 LYS 12 HG3 0.03 0.02 -0.26 -0.04 1.46 1.22 1y2yA10 LYS 12 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.75 1y2yA10 LYS 12 HD3 0.12 0.04 -0.03 -0.04 1.68 1.77 1y2yA10 LYS 12 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1y2yA10 LYS 12 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 1y2yA10 ARG 13 H -0.09 0.12 -0.02 -0.55 8.46 7.91 1y2yA10 ARG 13 HA 0.13 -0.00 0.04 -0.75 4.34 3.76 1y2yA10 ARG 13 HB2 -0.04 0.02 -0.37 -0.04 1.90 1.47 1y2yA10 ARG 13 HB3 0.01 -0.06 0.18 -0.04 1.80 1.89 1y2yA10 ARG 13 HG2 -0.32 -0.08 0.16 -0.04 1.67 1.38 1y2yA10 ARG 13 HG3 -0.28 0.19 0.21 -0.04 1.67 1.75 1y2yA10 ARG 13 HD2 -0.76 -0.08 0.05 -0.04 3.22 2.38 1y2yA10 ARG 13 HD3 -3.11 -0.01 0.05 -0.04 3.22 0.12 1y2yA10 ILE 14 H -0.21 0.12 -0.81 -0.55 8.25 6.79 1y2yA10 ILE 14 HA -0.32 0.16 0.41 -0.75 4.18 3.67 1y2yA10 ILE 14 HB -0.25 -0.06 0.34 -0.04 1.89 1.88 1y2yA10 ILE 14 HG12 -3.19 0.01 -0.01 -0.04 1.49 -1.74 1y2yA10 ILE 14 HG13 -0.68 0.29 0.05 -0.04 1.21 0.83 1y2yA10 ILE 14 HG23 0.10 0.06 -0.04 -0.04 0.93 1.00 1y2yA10 ILE 14 HD13 -0.21 -0.03 0.08 -0.04 0.88 0.68 1y2yA10 TYR 15 H 0.40 0.45 0.43 -0.55 8.29 9.01 1y2yA10 TYR 15 HA 0.14 -0.13 0.21 -0.75 4.56 4.03 1y2yA10 TYR 15 HB2 0.22 0.10 0.24 -0.04 3.06 3.58 1y2yA10 TYR 15 HB3 0.38 0.06 0.08 -0.04 2.98 3.46 1y2yA10 TYR 15 HD2 0.25 0.03 -0.07 -0.04 7.15 7.31 1y2yA10 TYR 15 HE2 0.15 -0.00 -0.05 -0.04 6.85 6.91 1y2yA10 THR 16 H -0.30 0.35 0.07 -0.55 8.28 7.86 1y2yA10 THR 16 HA -2.76 -0.03 0.42 -0.75 4.39 1.27 1y2yA10 THR 16 HB -0.56 -0.15 0.13 -0.04 4.32 3.70 1y2yA10 THR 16 HG23 -0.02 0.08 -0.39 -0.04 1.22 0.85 1y2yA10 LEU 17 H -0.96 0.16 0.19 -0.55 8.37 7.21 1y2yA10 LEU 17 HA -0.19 0.17 1.00 -0.75 4.35 4.58 1y2yA10 LEU 17 HB2 -0.02 -0.26 0.27 -0.04 1.64 1.59 1y2yA10 LEU 17 HB3 -0.04 0.04 0.09 -0.04 1.64 1.68 1y2yA10 LEU 17 HG -0.03 -0.18 -0.14 -0.04 1.64 1.25 1y2yA10 LEU 17 HD13 0.06 0.02 -0.00 -0.04 0.93 0.97 1y2yA10 LEU 17 HD23 0.09 0.03 0.05 -0.04 0.89 1.02 1y2yA10 LYS 18 H -0.02 0.02 0.16 -0.55 8.42 8.03 1y2yA10 LYS 18 HA -0.04 0.25 0.77 -0.75 4.32 4.55 1y2yA10 LYS 18 HB2 -0.05 -0.04 -0.14 -0.04 1.87 1.59 1y2yA10 LYS 18 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 1y2yA10 LYS 18 HG2 -0.02 0.01 0.12 -0.04 1.46 1.54 1y2yA10 LYS 18 HG3 -0.03 0.07 0.11 -0.04 1.46 1.57 1y2yA10 LYS 18 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1y2yA10 LYS 18 HD3 -0.02 0.07 0.01 -0.04 1.68 1.70 1y2yA10 LYS 18 HE2 -0.05 0.09 -0.10 -0.04 2.99 2.89 1y2yA10 LYS 18 HE3 -0.08 -0.07 -0.22 -0.04 2.99 2.58 1y2yA10 LYS 19 H -0.05 -0.09 0.00 -0.55 8.42 7.72 1y2yA10 LYS 19 HA -0.02 0.14 0.30 -0.75 4.32 3.99 1y2yA10 LYS 19 HB2 -0.40 -0.08 0.19 -0.04 1.87 1.53 1y2yA10 LYS 19 HB3 -0.68 -0.00 0.14 -0.04 1.79 1.21 1y2yA10 LYS 19 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1y2yA10 LYS 19 HG3 -0.08 -0.18 -0.25 -0.04 1.46 0.91 1y2yA10 LYS 19 HD2 -0.24 0.04 0.02 -0.04 1.69 1.46 1y2yA10 LYS 19 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.60 1y2yA10 LYS 19 HE2 -0.06 -0.11 -0.05 -0.04 2.99 2.74 1y2yA10 LYS 19 HE3 -0.11 0.01 0.02 -0.04 2.99 2.86 1y2yA10 VAL 20 H -0.09 0.11 0.11 -0.55 8.24 7.82 1y2yA10 VAL 20 HA -0.00 0.10 0.36 -0.75 4.13 3.83 1y2yA10 VAL 20 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 1y2yA10 VAL 20 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.92 1y2yA10 VAL 20 HG23 -0.01 0.00 0.09 -0.04 0.95 1.00 1y2yA10 THR 21 H -0.04 -0.10 -0.74 -0.55 8.28 6.85 1y2yA10 THR 21 HA -0.00 0.20 0.72 -0.75 4.39 4.56 1y2yA10 THR 21 HB -0.00 -0.07 0.08 -0.04 4.32 4.28 1y2yA10 THR 21 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1y2yA10 GLU 22 H -0.00 0.33 -0.09 -0.55 8.60 8.29 1y2yA10 GLU 22 HA -0.01 -0.02 0.49 -0.75 4.29 4.00 1y2yA10 GLU 22 HB2 -0.01 -0.01 0.23 -0.04 2.09 2.26 1y2yA10 GLU 22 HB3 -0.00 0.16 0.12 -0.04 1.99 2.22 1y2yA10 GLU 22 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 1y2yA10 GLU 22 HG3 0.00 -0.01 0.12 -0.04 2.34 2.40 1y2yA10 SER 23 H 0.02 0.51 -0.32 -0.55 8.46 8.13 1y2yA10 SER 23 HA 0.04 -0.30 0.33 -0.75 4.49 3.80 1y2yA10 SER 23 HB2 0.02 0.21 -0.29 -0.04 3.95 3.85 1y2yA10 SER 23 HB3 0.02 0.05 0.17 -0.04 3.93 4.14 1y2yA10 GLY 24 H 0.02 0.05 -0.43 -0.55 8.43 7.52 1y2yA10 GLY 24 HA2 0.01 0.33 0.73 -0.51 4.01 4.57 1y2yA10 GLY 24 HA3 0.01 -0.16 0.28 -0.51 4.01 3.63 1y2yA10 GLU 25 H 0.00 0.07 0.11 -0.55 8.60 8.23 1y2yA10 GLU 25 HA 0.01 0.17 0.34 -0.75 4.29 4.05 1y2yA10 GLU 25 HB2 -0.01 -0.42 0.12 -0.04 2.09 1.73 1y2yA10 GLU 25 HB3 -0.01 0.25 0.10 -0.04 1.99 2.29 1y2yA10 GLU 25 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 1y2yA10 GLU 25 HG3 -0.00 0.00 0.12 -0.04 2.34 2.42 1y2yA10 ILE 26 H -0.00 -0.28 -0.15 -0.55 8.25 7.27 1y2yA10 ILE 26 HA -0.00 0.12 0.60 -0.75 4.18 4.15 1y2yA10 ILE 26 HB -0.02 -0.24 0.20 -0.04 1.89 1.78 1y2yA10 ILE 26 HG12 -0.01 0.09 0.13 -0.04 1.49 1.66 1y2yA10 ILE 26 HG13 -0.07 0.00 0.13 -0.04 1.21 1.24 1y2yA10 ILE 26 HG23 0.02 -0.05 0.07 -0.04 0.93 0.94 1y2yA10 ILE 26 HD13 -0.01 -0.07 -0.11 -0.04 0.88 0.66 1y2yA10 THR 27 H 0.02 0.09 0.21 -0.55 8.28 8.05 1y2yA10 THR 27 HA 0.02 0.10 0.36 -0.75 4.39 4.12 1y2yA10 THR 27 HB 0.04 0.08 -0.01 -0.04 4.32 4.39 1y2yA10 THR 27 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1y2yA10 LYS 28 H 0.02 -0.28 -0.79 -0.55 8.42 6.82 1y2yA10 LYS 28 HA 0.03 -0.16 0.25 -0.75 4.32 3.69 1y2yA10 LYS 28 HB2 0.01 0.20 -0.03 -0.04 1.87 2.00 1y2yA10 LYS 28 HB3 0.00 0.18 0.59 -0.04 1.79 2.52 1y2yA10 LYS 28 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1y2yA10 LYS 28 HG3 -0.02 -0.09 -0.20 -0.04 1.46 1.11 1y2yA10 LYS 28 HD2 0.02 -0.17 0.02 -0.04 1.69 1.52 1y2yA10 LYS 28 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.47 1y2yA10 LYS 28 HE2 -0.07 -0.22 -0.07 -0.04 2.99 2.60 1y2yA10 LYS 28 HE3 -0.09 0.15 0.18 -0.04 2.99 3.19 1y2yA10 SER 29 H 0.06 -0.09 -0.01 -0.55 8.46 7.87 1y2yA10 SER 29 HA 0.18 -0.08 0.18 -0.75 4.49 4.01 1y2yA10 SER 29 HB2 0.02 -0.10 0.15 -0.04 3.95 3.97 1y2yA10 SER 29 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 1y2yA10 ALA 30 H 0.08 0.06 0.10 -0.55 8.40 8.11 1y2yA10 ALA 30 HA 0.05 -0.07 0.40 -0.75 4.34 3.96 1y2yA10 ALA 30 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1y2yA10 HIS 31 H 0.41 -0.02 -0.08 -0.55 8.41 8.18 1y2yA10 HIS 31 HA 0.08 0.02 0.17 -0.75 4.63 4.14 1y2yA10 HIS 31 HB2 0.10 0.03 -0.01 -0.04 3.26 3.34 1y2yA10 HIS 31 HB3 0.09 -0.23 -0.03 -0.04 3.20 3.00 1y2yA10 HIS 31 HD2 0.08 -0.10 -0.05 -0.04 6.97 6.85 1y2yA10 HIS 31 HE1 0.16 -0.07 -0.05 -0.04 7.75 7.74 1y2yA10 PRO 32 HA 0.08 0.23 0.62 -0.51 4.44 4.86 1y2yA10 PRO 32 HB2 0.07 0.06 0.01 -0.04 2.28 2.38 1y2yA10 PRO 32 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1y2yA10 PRO 32 HG2 0.13 0.06 -0.01 -0.04 2.03 2.16 1y2yA10 PRO 32 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 1y2yA10 PRO 32 HD2 0.11 -0.25 -0.14 -0.04 3.68 3.36 1y2yA10 PRO 32 HD3 0.05 0.12 0.04 -0.04 3.65 3.82 1y2yA10 ALA 33 H 0.15 -0.08 -0.16 -0.55 8.40 7.76 1y2yA10 ALA 33 HA 0.09 0.08 0.28 -0.75 4.34 4.03 1y2yA10 ALA 33 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 1y2yA10 ARG 34 H 0.16 0.19 0.01 -0.55 8.46 8.26 1y2yA10 ARG 34 HA 0.20 0.01 0.29 -0.75 4.34 4.09 1y2yA10 ARG 34 HB2 0.12 0.04 0.21 -0.04 1.90 2.23 1y2yA10 ARG 34 HB3 0.10 0.01 0.07 -0.04 1.80 1.93 1y2yA10 ARG 34 HG2 0.07 -0.12 -0.50 -0.04 1.67 1.07 1y2yA10 ARG 34 HG3 0.05 0.35 -0.53 -0.04 1.67 1.50 1y2yA10 ARG 34 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.14 1y2yA10 ARG 34 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1y2yA10 PHE 35 H 0.20 -0.20 -0.83 -0.55 8.34 6.96 1y2yA10 PHE 35 HA -0.02 0.19 0.73 -0.75 4.62 4.77 1y2yA10 PHE 35 HB2 0.01 0.28 -0.09 -0.04 3.15 3.31 1y2yA10 PHE 35 HB3 -0.01 -0.05 0.19 -0.04 3.06 3.16 1y2yA10 PHE 35 HD2 -0.00 0.13 0.12 -0.04 7.28 7.48 1y2yA10 PHE 35 HE2 -0.00 0.03 0.03 -0.04 7.38 7.40 1y2yA10 PHE 35 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 1y2yA10 SER 36 H -0.16 0.18 -0.26 -0.55 8.46 7.68 1y2yA10 SER 36 HA -0.21 0.16 0.67 -0.75 4.49 4.35 1y2yA10 SER 36 HB2 -0.10 0.12 0.04 -0.04 3.95 3.97 1y2yA10 SER 36 HB3 -0.19 -0.17 -0.05 -0.04 3.93 3.48 1y2yA10 PRO 37 HA -0.12 0.14 0.50 -0.51 4.44 4.44 1y2yA10 PRO 37 HB2 -0.08 0.07 0.04 -0.04 2.28 2.26 1y2yA10 PRO 37 HB3 -0.11 0.05 0.02 -0.04 2.02 1.94 1y2yA10 PRO 37 HG2 -0.13 0.04 -0.15 -0.04 2.03 1.76 1y2yA10 PRO 37 HG3 -0.20 0.10 -0.07 -0.04 2.03 1.83 1y2yA10 PRO 37 HD2 -0.20 0.04 0.04 -0.04 3.68 3.52 1y2yA10 PRO 37 HD3 -0.29 0.16 -0.18 -0.04 3.65 3.30 1y2yA10 ASP 38 H -0.12 -0.03 -0.62 -0.55 8.40 7.09 1y2yA10 ASP 38 HA 0.03 0.25 0.54 -0.75 4.63 4.70 1y2yA10 ASP 38 HB2 0.05 0.00 0.02 -0.04 2.71 2.75 1y2yA10 ASP 38 HB3 0.06 -0.01 -0.14 -0.04 2.70 2.57 1y2yA10 ASP 39 H 0.18 0.17 0.01 -0.55 8.40 8.21 1y2yA10 ASP 39 HA 0.21 0.13 0.32 -0.75 4.63 4.53 1y2yA10 ASP 39 HB2 0.35 0.05 0.05 -0.04 2.71 3.12 1y2yA10 ASP 39 HB3 0.15 0.00 0.07 -0.04 2.70 2.88 1y2yA10 LYS 40 H 0.25 -0.15 -1.09 -0.55 8.42 6.88 1y2yA10 LYS 40 HA 0.10 -0.03 0.22 -0.75 4.32 3.86 1y2yA10 LYS 40 HB2 -0.16 0.12 0.11 -0.04 1.87 1.91 1y2yA10 LYS 40 HB3 -0.21 -0.12 -0.32 -0.04 1.79 1.10 1y2yA10 LYS 40 HG2 -0.91 -0.26 -0.06 -0.04 1.46 0.19 1y2yA10 LYS 40 HG3 0.42 0.28 0.05 -0.04 1.46 2.17 1y2yA10 LYS 40 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1y2yA10 LYS 40 HD3 -0.15 -0.08 -0.10 -0.04 1.68 1.31 1y2yA10 LYS 40 HE2 0.17 0.04 0.08 -0.04 2.99 3.23 1y2yA10 LYS 40 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 1y2yA10 TYR 41 H 0.30 0.16 -0.83 -0.55 8.29 7.37 1y2yA10 TYR 41 HA 0.22 0.18 0.86 -0.75 4.56 5.07 1y2yA10 TYR 41 HB2 0.17 -0.26 0.01 -0.04 3.06 2.94 1y2yA10 TYR 41 HB3 0.19 0.00 -0.07 -0.04 2.98 3.06 1y2yA10 TYR 41 HD2 0.16 0.03 -0.05 -0.04 7.15 7.25 1y2yA10 TYR 41 HE2 -0.22 -0.02 -0.07 -0.04 6.85 6.50 1y2yA10 SER 42 H -0.07 0.07 -0.10 -0.55 8.46 7.81 1y2yA10 SER 42 HA -0.46 0.02 0.31 -0.75 4.49 3.60 1y2yA10 SER 42 HB2 -0.10 0.00 0.09 -0.04 3.95 3.90 1y2yA10 SER 42 HB3 -0.06 -0.00 0.08 -0.04 3.93 3.90 1y2yA10 ARG 43 H -0.03 0.05 -0.35 -0.55 8.46 7.58 1y2yA10 ARG 43 HA 0.01 0.09 0.26 -0.75 4.34 3.94 1y2yA10 ARG 43 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.81 1y2yA10 ARG 43 HB3 -0.02 0.25 0.49 -0.04 1.80 2.48 1y2yA10 ARG 43 HG2 -0.05 -0.22 -0.73 -0.04 1.67 0.63 1y2yA10 ARG 43 HG3 -0.03 -0.03 -0.03 -0.04 1.67 1.54 1y2yA10 ARG 43 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1y2yA10 ARG 43 HD3 -0.04 0.24 0.04 -0.04 3.22 3.42 1y2yA10 GLN 44 H -0.03 0.28 0.09 -0.55 8.47 8.27 1y2yA10 GLN 44 HA -0.03 0.08 0.70 -0.75 4.36 4.36 1y2yA10 GLN 44 HB2 -0.02 0.01 -0.22 -0.04 2.15 1.88 1y2yA10 GLN 44 HB3 -0.02 0.00 -0.07 -0.04 2.02 1.89 1y2yA10 GLN 44 HG2 -0.03 -0.15 0.13 -0.04 2.40 2.32 1y2yA10 GLN 44 HG3 -0.03 0.13 0.09 -0.04 2.39 2.54 1y2yA10 GLN 44 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 1y2yA10 GLN 44 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1y2yA10 ARG 45 H -0.03 0.09 0.14 -0.55 8.46 8.11 1y2yA10 ARG 45 HA -0.03 -0.05 0.40 -0.75 4.34 3.91 1y2yA10 ARG 45 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.96 1y2yA10 ARG 45 HB3 -0.02 -0.00 -0.14 -0.04 1.80 1.59 1y2yA10 ARG 45 HG2 -0.02 0.30 -0.01 -0.04 1.67 1.89 1y2yA10 ARG 45 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1y2yA10 ARG 45 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.07 1y2yA10 ARG 45 HD3 -0.02 0.00 -0.17 -0.04 3.22 3.00 1y2yA10 VAL 46 H -0.03 0.15 0.11 -0.55 8.24 7.91 1y2yA10 VAL 46 HA -0.03 0.05 0.39 -0.75 4.13 3.78 1y2yA10 VAL 46 HB -0.04 0.16 0.41 -0.04 2.12 2.61 1y2yA10 VAL 46 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 1y2yA10 VAL 46 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.71 1y2yA10 THR 47 H -0.03 0.32 -0.81 -0.55 8.28 7.21 1y2yA10 THR 47 HA -0.03 0.13 0.53 -0.75 4.39 4.27 1y2yA10 THR 47 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1y2yA10 THR 47 HG23 -0.06 -0.04 -0.16 -0.04 1.22 0.93 1y2yA10 LEU 48 H -0.04 -0.17 -0.23 -0.55 8.37 7.38 1y2yA10 LEU 48 HA -0.04 -0.09 0.24 -0.75 4.35 3.71 1y2yA10 LEU 48 HB2 -0.04 0.10 -0.50 -0.04 1.64 1.16 1y2yA10 LEU 48 HB3 -0.04 0.07 0.39 -0.04 1.64 2.02 1y2yA10 LEU 48 HG -0.03 -0.08 -0.02 -0.04 1.64 1.46 1y2yA10 LEU 48 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1y2yA10 LEU 48 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1y2yA10 LYS 49 H -0.05 -0.13 0.04 -0.55 8.42 7.72 1y2yA10 LYS 49 HA -0.06 -0.02 0.30 -0.75 4.32 3.78 1y2yA10 LYS 49 HB2 -0.05 0.31 -0.27 -0.04 1.87 1.81 1y2yA10 LYS 49 HB3 -0.06 -0.08 0.18 -0.04 1.79 1.79 1y2yA10 LYS 49 HG2 -0.04 -0.09 -0.09 -0.04 1.46 1.20 1y2yA10 LYS 49 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.40 1y2yA10 LYS 49 HD2 -0.03 0.04 0.03 -0.04 1.69 1.69 1y2yA10 LYS 49 HD3 -0.05 -0.04 0.10 -0.04 1.68 1.65 1y2yA10 LYS 49 HE2 -0.04 -0.08 0.08 -0.04 2.99 2.91 1y2yA10 LYS 49 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 1y2yA10 LYS 50 H -0.09 0.06 0.11 -0.55 8.42 7.95 1y2yA10 LYS 50 HA -0.24 0.01 0.35 -0.75 4.32 3.68 1y2yA10 LYS 50 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 1y2yA10 LYS 50 HB3 -0.08 0.01 0.14 -0.04 1.79 1.82 1y2yA10 LYS 50 HG2 -0.14 -0.00 -0.18 -0.04 1.46 1.10 1y2yA10 LYS 50 HG3 -0.09 0.02 -0.00 -0.04 1.46 1.34 1y2yA10 LYS 50 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1y2yA10 LYS 50 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1y2yA10 LYS 50 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 1y2yA10 LYS 50 HE3 0.10 0.01 -0.06 -0.04 2.99 3.00 1y2yA10 ARG 51 H -0.70 0.14 0.13 -0.55 8.46 7.48 1y2yA10 ARG 51 HA -0.33 -0.08 0.31 -0.75 4.34 3.48 1y2yA10 ARG 51 HB2 -0.14 0.25 -0.56 -0.04 1.90 1.41 1y2yA10 ARG 51 HB3 -0.09 -0.10 -0.10 -0.04 1.80 1.47 1y2yA10 ARG 51 HG2 -0.04 -0.16 0.11 -0.04 1.67 1.53 1y2yA10 ARG 51 HG3 -0.07 0.24 0.23 -0.04 1.67 2.03 1y2yA10 ARG 51 HD2 -0.03 0.03 0.03 -0.04 3.22 3.20 1y2yA10 ARG 51 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1y2yA10 PHE 52 H 0.23 0.18 -0.01 -0.55 8.34 8.18 1y2yA10 PHE 52 HA 0.03 0.06 0.59 -0.75 4.62 4.54 1y2yA10 PHE 52 HB2 0.06 -0.00 0.16 -0.04 3.15 3.33 1y2yA10 PHE 52 HB3 0.07 -0.07 -0.21 -0.04 3.06 2.82 1y2yA10 PHE 52 HD2 0.09 0.19 -0.39 -0.04 7.28 7.13 1y2yA10 PHE 52 HE2 0.17 0.08 -0.21 -0.04 7.38 7.38 1y2yA10 PHE 52 HZ 0.20 0.01 -0.19 -0.04 7.32 7.30 1y2yA10 GLY 53 H 0.09 0.22 0.04 -0.55 8.43 8.24 1y2yA10 GLY 53 HA2 0.08 0.31 1.08 -0.51 4.01 4.98 1y2yA10 GLY 53 HA3 0.06 0.06 0.41 -0.51 4.01 4.03 1y2yA10 LEU 54 H 0.02 0.28 0.23 -0.55 8.37 8.35 1y2yA10 LEU 54 HA 0.00 0.13 0.99 -0.75 4.35 4.73 1y2yA10 LEU 54 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1y2yA10 LEU 54 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1y2yA10 LEU 54 HG -0.00 0.12 0.03 -0.04 1.64 1.75 1y2yA10 LEU 54 HD13 0.00 0.06 0.03 -0.04 0.93 0.98 1y2yA10 LEU 54 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1y2yA10 VAL 55 H -0.03 0.00 0.14 -0.55 8.24 7.80 1y2yA10 VAL 55 HA -0.05 0.16 0.52 -0.75 4.13 4.01 1y2yA10 VAL 55 HB -0.09 -0.11 -0.07 -0.04 2.12 1.81 1y2yA10 VAL 55 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.68 1y2yA10 VAL 55 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1y2yA10 PRO 56 HA -0.32 0.08 0.30 -0.51 4.44 3.99 1y2yA10 PRO 56 HB2 -0.00 0.22 -0.14 -0.04 2.28 2.32 1y2yA10 PRO 56 HB3 -0.07 0.25 0.16 -0.04 2.02 2.31 1y2yA10 PRO 56 HG2 -0.03 -0.02 -0.33 -0.04 2.03 1.61 1y2yA10 PRO 56 HG3 -0.05 0.05 0.17 -0.04 2.03 2.16 1y2yA10 PRO 56 HD2 -0.06 -0.16 0.24 -0.04 3.68 3.66 1y2yA10 PRO 56 HD3 -0.15 0.14 0.14 -0.04 3.65 3.74 1y2yA10 GLY 57 H -0.04 -0.32 -0.87 -0.55 8.43 6.65 1y2yA10 GLY 57 HA2 -0.01 -0.10 0.25 -0.51 4.01 3.65 1y2yA10 GLY 57 HA3 -0.01 0.05 0.44 -0.51 4.01 3.97 1y2yA10 GLN 58 H 0.02 0.07 0.15 -0.55 8.47 8.17 1y2yA10 GLN 58 HA 0.04 0.27 0.75 -0.75 4.36 4.66 1y2yA10 GLN 58 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 1y2yA10 GLN 58 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1y2yA10 GLN 58 HG2 0.02 0.11 -0.08 -0.04 2.40 2.41 1y2yA10 GLN 58 HG3 0.01 -0.05 -0.11 -0.04 2.39 2.20 1y2yA10 GLN 58 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1y2yA10 GLN 58 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66