============================================================================= 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. TYR 24 0.840 3.430 1.258 3.811 -99.200 -91.000 TYR 25 0.840 1.854 -6.876 2.715 -99.200 -91.000 PHE 35 1.000 1.768 5.374 1.163 -99.200 -91.000 TYR 37 0.840 1.780 8.792 -3.335 -99.200 -91.000 PHE 47 1.000 -2.157 -1.595 -2.682 -99.200 -91.000 TYR 51 0.840 -11.719 -6.414 -1.046 -99.200 -91.000 TYR 59 0.840 -8.491 -11.694 1.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ca7A16 LYS 1 HA -0.01 0.00 0.05 -0.75 4.32 3.61 2ca7A16 LYS 1 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 2ca7A16 LYS 1 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2ca7A16 LYS 1 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2ca7A16 LYS 1 HG3 -0.00 0.01 -0.17 -0.04 1.46 1.25 2ca7A16 LYS 1 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2ca7A16 LYS 1 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2ca7A16 LYS 1 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2ca7A16 LYS 1 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2ca7A16 ASP 2 H -0.01 0.13 -0.00 -0.55 8.40 7.97 2ca7A16 ASP 2 HA -0.01 -0.01 0.40 -0.75 4.63 4.25 2ca7A16 ASP 2 HB2 -0.00 0.24 0.12 -0.04 2.71 3.03 2ca7A16 ASP 2 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.64 2ca7A16 ARG 3 H -0.02 0.82 -0.00 -0.55 8.46 8.71 2ca7A16 ARG 3 HA -0.08 0.21 0.52 -0.75 4.34 4.24 2ca7A16 ARG 3 HB2 -0.01 -0.08 -0.08 -0.04 1.90 1.70 2ca7A16 ARG 3 HB3 -0.04 0.04 -0.11 -0.04 1.80 1.65 2ca7A16 ARG 3 HG2 -0.03 0.13 -0.05 -0.04 1.67 1.68 2ca7A16 ARG 3 HG3 -0.00 -0.08 -0.39 -0.04 1.67 1.15 2ca7A16 ARG 3 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.07 2ca7A16 ARG 3 HD3 0.07 -0.01 -0.11 -0.04 3.22 3.12 2ca7A16 PRO 4 HA -0.01 0.18 0.76 -0.51 4.44 4.86 2ca7A16 PRO 4 HB2 0.00 -0.15 0.01 -0.04 2.28 2.11 2ca7A16 PRO 4 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2ca7A16 PRO 4 HG2 -0.05 0.10 -0.06 -0.04 2.03 1.98 2ca7A16 PRO 4 HG3 -0.03 0.07 0.02 -0.04 2.03 2.05 2ca7A16 PRO 4 HD2 -0.13 0.05 0.14 -0.04 3.68 3.70 2ca7A16 PRO 4 HD3 -0.07 0.21 -0.04 -0.04 3.65 3.71 2ca7A16 SER 5 H 0.00 0.25 0.12 -0.55 8.46 8.29 2ca7A16 SER 5 HA 0.01 0.12 0.19 -0.75 4.49 4.07 2ca7A16 SER 5 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2ca7A16 SER 5 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 2ca7A16 LEU 6 H 0.02 0.09 -0.58 -0.55 8.37 7.35 2ca7A16 LEU 6 HA 0.01 0.11 0.42 -0.75 4.35 4.14 2ca7A16 LEU 6 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 2ca7A16 LEU 6 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 2ca7A16 LEU 6 HG 0.03 -0.08 -0.10 -0.04 1.64 1.44 2ca7A16 LEU 6 HD13 0.12 0.03 -0.25 -0.04 0.93 0.79 2ca7A16 LEU 6 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 2ca7A16 CYS 7 H 0.04 0.61 -0.32 -0.55 8.50 8.28 2ca7A16 CYS 7 HA 0.24 0.04 0.67 -0.75 4.58 4.77 2ca7A16 CYS 7 HB2 -0.06 0.12 -0.00 -0.04 2.97 2.99 2ca7A16 CYS 7 HB3 -0.23 -0.04 0.02 -0.04 2.97 2.67 2ca7A16 ASP 8 H 0.08 0.24 -0.42 -0.55 8.40 7.75 2ca7A16 ASP 8 HA 0.12 0.10 0.59 -0.75 4.63 4.69 2ca7A16 ASP 8 HB2 0.08 -0.01 -0.03 -0.04 2.71 2.70 2ca7A16 ASP 8 HB3 0.05 0.12 0.06 -0.04 2.70 2.89 2ca7A16 LEU 9 H 0.07 0.32 -0.78 -0.55 8.37 7.44 2ca7A16 LEU 9 HA 0.00 0.14 0.46 -0.75 4.35 4.20 2ca7A16 LEU 9 HB2 0.01 -0.11 0.09 -0.04 1.64 1.60 2ca7A16 LEU 9 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2ca7A16 LEU 9 HG -0.03 -0.06 -0.03 -0.04 1.64 1.48 2ca7A16 LEU 9 HD13 -0.04 -0.05 -0.02 -0.04 0.93 0.78 2ca7A16 LEU 9 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2ca7A16 PRO 10 HA -0.06 -0.00 0.28 -0.51 4.44 4.15 2ca7A16 PRO 10 HB2 -0.05 -0.07 0.09 -0.04 2.28 2.20 2ca7A16 PRO 10 HB3 -0.05 0.07 0.04 -0.04 2.02 2.03 2ca7A16 PRO 10 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2ca7A16 PRO 10 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2ca7A16 PRO 10 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 2ca7A16 PRO 10 HD3 -0.01 0.27 0.23 -0.04 3.65 4.10 2ca7A16 ALA 11 H -0.13 0.10 0.00 -0.55 8.40 7.83 2ca7A16 ALA 11 HA -0.75 0.08 0.71 -0.75 4.34 3.62 2ca7A16 ALA 11 HB3 -0.32 0.00 0.14 -0.04 1.41 1.19 2ca7A16 ASP 12 H -0.41 0.39 0.13 -0.55 8.40 7.96 2ca7A16 ASP 12 HA -0.08 0.11 0.73 -0.75 4.63 4.64 2ca7A16 ASP 12 HB2 -0.06 0.00 -0.16 -0.04 2.71 2.45 2ca7A16 ASP 12 HB3 -0.03 0.03 0.01 -0.04 2.70 2.66 2ca7A16 SER 13 H 0.02 0.14 0.15 -0.55 8.46 8.22 2ca7A16 SER 13 HA 0.31 0.22 0.69 -0.75 4.49 4.96 2ca7A16 SER 13 HB2 0.06 0.10 0.15 -0.04 3.95 4.22 2ca7A16 SER 13 HB3 0.10 -0.05 0.09 -0.04 3.93 4.02 2ca7A16 GLY 14 H 0.02 -0.05 -0.01 -0.55 8.43 7.85 2ca7A16 GLY 14 HA2 -0.21 -0.10 0.60 -0.51 4.01 3.78 2ca7A16 GLY 14 HA3 -0.06 0.45 0.52 -0.51 4.01 4.41 2ca7A16 SER 15 H -0.10 0.27 0.24 -0.55 8.46 8.33 2ca7A16 SER 15 HA -0.06 0.38 1.29 -0.75 4.49 5.35 2ca7A16 SER 15 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 2ca7A16 SER 15 HB3 -0.03 0.02 0.19 -0.04 3.93 4.07 2ca7A16 GLY 16 H -0.13 -0.04 -0.12 -0.55 8.43 7.60 2ca7A16 GLY 16 HA2 -0.11 -0.27 0.25 -0.51 4.01 3.36 2ca7A16 GLY 16 HA3 -0.06 0.08 0.37 -0.51 4.01 3.89 2ca7A16 THR 17 H -0.05 0.04 0.09 -0.55 8.28 7.81 2ca7A16 THR 17 HA -0.03 0.15 0.44 -0.75 4.39 4.20 2ca7A16 THR 17 HB -0.02 0.02 0.04 -0.04 4.32 4.31 2ca7A16 THR 17 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2ca7A16 LYS 18 H -0.05 0.07 -0.11 -0.55 8.42 7.78 2ca7A16 LYS 18 HA -0.02 0.05 0.58 -0.75 4.32 4.18 2ca7A16 LYS 18 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.74 2ca7A16 LYS 18 HB3 -0.03 0.22 0.16 -0.04 1.79 2.11 2ca7A16 LYS 18 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.33 2ca7A16 LYS 18 HG3 -0.01 0.11 -0.14 -0.04 1.46 1.38 2ca7A16 LYS 18 HD2 -0.01 -0.05 0.13 -0.04 1.69 1.72 2ca7A16 LYS 18 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 2ca7A16 LYS 18 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2ca7A16 LYS 18 HE3 0.00 0.23 0.10 -0.04 2.99 3.28 2ca7A16 ALA 19 H -0.01 0.15 0.17 -0.55 8.40 8.15 2ca7A16 ALA 19 HA -0.03 0.20 0.78 -0.75 4.34 4.54 2ca7A16 ALA 19 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2ca7A16 GLU 20 H -0.02 0.64 0.26 -0.55 8.60 8.94 2ca7A16 GLU 20 HA 0.00 0.14 0.92 -0.75 4.29 4.60 2ca7A16 GLU 20 HB2 0.05 0.01 -0.32 -0.04 2.09 1.78 2ca7A16 GLU 20 HB3 0.13 0.02 -0.23 -0.04 1.99 1.86 2ca7A16 GLU 20 HG2 0.09 -0.04 -0.16 -0.04 2.34 2.18 2ca7A16 GLU 20 HG3 0.03 0.04 -0.33 -0.04 2.34 2.03 2ca7A16 LYS 21 H -0.01 0.16 0.14 -0.55 8.42 8.16 2ca7A16 LYS 21 HA -0.07 0.17 0.81 -0.75 4.32 4.48 2ca7A16 LYS 21 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2ca7A16 LYS 21 HB3 -0.01 -0.02 0.24 -0.04 1.79 1.96 2ca7A16 LYS 21 HG2 -0.00 0.07 -0.17 -0.04 1.46 1.32 2ca7A16 LYS 21 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 2ca7A16 LYS 21 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2ca7A16 LYS 21 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2ca7A16 LYS 21 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2ca7A16 LYS 21 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 2ca7A16 ARG 22 H -0.31 0.32 0.28 -0.55 8.46 8.20 2ca7A16 ARG 22 HA -0.03 0.29 1.18 -0.75 4.34 5.02 2ca7A16 ARG 22 HB2 -0.80 -0.01 -0.03 -0.04 1.90 1.02 2ca7A16 ARG 22 HB3 -0.05 0.04 0.14 -0.04 1.80 1.89 2ca7A16 ARG 22 HG2 -0.14 -0.09 -0.58 -0.04 1.67 0.82 2ca7A16 ARG 22 HG3 -0.50 -0.05 -0.19 -0.04 1.67 0.89 2ca7A16 ARG 22 HD2 -0.11 -0.03 -0.26 -0.04 3.22 2.77 2ca7A16 ARG 22 HD3 -0.05 0.20 -0.04 -0.04 3.22 3.29 2ca7A16 ILE 23 H 0.28 0.65 0.31 -0.55 8.25 8.94 2ca7A16 ILE 23 HA 0.41 0.12 0.83 -0.75 4.18 4.80 2ca7A16 ILE 23 HB 0.13 0.03 -0.40 -0.04 1.89 1.60 2ca7A16 ILE 23 HG12 0.08 0.01 -0.47 -0.04 1.49 1.06 2ca7A16 ILE 23 HG13 0.07 -0.14 -0.72 -0.04 1.21 0.38 2ca7A16 ILE 23 HG23 0.18 -0.01 -0.40 -0.04 0.93 0.66 2ca7A16 ILE 23 HD13 0.02 0.07 -0.28 -0.04 0.88 0.65 2ca7A16 TYR 24 H 0.16 0.85 0.25 -0.55 8.29 9.00 2ca7A16 TYR 24 HA 0.42 0.10 0.77 -0.75 4.56 5.10 2ca7A16 TYR 24 HB2 -0.12 0.08 0.09 -0.04 3.06 3.06 2ca7A16 TYR 24 HB3 -0.60 0.07 -0.07 -0.04 2.98 2.34 2ca7A16 TYR 24 HD2 -0.13 0.15 -0.12 -0.04 7.15 7.01 2ca7A16 TYR 24 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.65 2ca7A16 TYR 25 H 0.49 0.14 0.09 -0.55 8.29 8.45 2ca7A16 TYR 25 HA -0.08 -0.02 0.48 -0.75 4.56 4.19 2ca7A16 TYR 25 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 2ca7A16 TYR 25 HB3 0.13 0.09 0.19 -0.04 2.98 3.35 2ca7A16 TYR 25 HD2 -0.01 0.08 -0.27 -0.04 7.15 6.91 2ca7A16 TYR 25 HE2 -0.02 0.02 -0.32 -0.04 6.85 6.49 2ca7A16 ASN 26 H -0.51 0.59 0.16 -0.55 8.53 8.23 2ca7A16 ASN 26 HA -0.15 0.11 0.94 -0.75 4.76 4.91 2ca7A16 ASN 26 HB2 -0.45 0.06 0.11 -0.04 2.88 2.56 2ca7A16 ASN 26 HB3 -0.31 0.09 0.21 -0.04 2.79 2.74 2ca7A16 ASN 26 HD21 0.04 0.10 0.02 -0.04 7.03 7.14 2ca7A16 ASN 26 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2ca7A16 SER 27 H -0.15 0.21 0.16 -0.55 8.46 8.14 2ca7A16 SER 27 HA -0.48 0.22 0.25 -0.75 4.49 3.72 2ca7A16 SER 27 HB2 0.08 0.15 0.01 -0.04 3.95 4.15 2ca7A16 SER 27 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 2ca7A16 ALA 28 H -0.09 0.05 -0.00 -0.55 8.40 7.81 2ca7A16 ALA 28 HA -0.03 0.16 0.31 -0.75 4.34 4.02 2ca7A16 ALA 28 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2ca7A16 ARG 29 H -0.12 -0.05 -0.24 -0.55 8.46 7.50 2ca7A16 ARG 29 HA -0.06 0.17 0.60 -0.75 4.34 4.30 2ca7A16 ARG 29 HB2 -0.15 0.02 0.01 -0.04 1.90 1.74 2ca7A16 ARG 29 HB3 -0.08 0.04 0.04 -0.04 1.80 1.76 2ca7A16 ARG 29 HG2 -0.06 -0.10 -0.03 -0.04 1.67 1.43 2ca7A16 ARG 29 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 2ca7A16 ARG 29 HD2 -0.04 0.05 -0.08 -0.04 3.22 3.12 2ca7A16 ARG 29 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2ca7A16 LYS 30 H -0.17 0.04 -0.81 -0.55 8.42 6.92 2ca7A16 LYS 30 HA -0.11 0.11 0.26 -0.75 4.32 3.83 2ca7A16 LYS 30 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 2ca7A16 LYS 30 HB3 -0.01 0.10 0.09 -0.04 1.79 1.93 2ca7A16 LYS 30 HG2 0.11 -0.01 0.20 -0.04 1.46 1.72 2ca7A16 LYS 30 HG3 0.12 0.02 0.08 -0.04 1.46 1.64 2ca7A16 LYS 30 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2ca7A16 LYS 30 HD3 -0.00 -0.02 0.08 -0.04 1.68 1.70 2ca7A16 LYS 30 HE2 -0.01 0.03 0.11 -0.04 2.99 3.08 2ca7A16 LYS 30 HE3 0.01 0.00 0.07 -0.04 2.99 3.03 2ca7A16 GLN 31 H -0.31 0.29 -0.20 -0.55 8.47 7.70 2ca7A16 GLN 31 HA -0.00 0.07 0.67 -0.75 4.36 4.34 2ca7A16 GLN 31 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 2ca7A16 GLN 31 HB3 -0.05 0.17 -0.30 -0.04 2.02 1.80 2ca7A16 GLN 31 HG2 -0.11 -0.11 -0.20 -0.04 2.40 1.93 2ca7A16 GLN 31 HG3 -0.11 -0.05 -0.28 -0.04 2.39 1.91 2ca7A16 GLN 31 HE21 -0.06 -0.06 -0.09 -0.04 6.97 6.72 2ca7A16 GLN 31 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2ca7A16 CYS 32 H -0.02 0.19 0.10 -0.55 8.50 8.23 2ca7A16 CYS 32 HA -0.13 0.03 0.85 -0.75 4.58 4.58 2ca7A16 CYS 32 HB2 -0.03 -0.02 -0.35 -0.04 2.97 2.53 2ca7A16 CYS 32 HB3 0.03 0.01 -0.20 -0.04 2.97 2.78 2ca7A16 LEU 33 H -0.33 0.84 0.42 -0.55 8.37 8.75 2ca7A16 LEU 33 HA -0.05 0.05 0.75 -0.75 4.35 4.35 2ca7A16 LEU 33 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 2ca7A16 LEU 33 HB3 -0.11 0.06 -0.23 -0.04 1.64 1.31 2ca7A16 LEU 33 HG -0.40 0.05 0.03 -0.04 1.64 1.28 2ca7A16 LEU 33 HD13 -0.28 -0.00 -0.16 -0.04 0.93 0.44 2ca7A16 LEU 33 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 2ca7A16 ARG 34 H 0.03 0.13 0.18 -0.55 8.46 8.25 2ca7A16 ARG 34 HA 0.24 0.15 0.68 -0.75 4.34 4.65 2ca7A16 ARG 34 HB2 0.06 -0.05 0.09 -0.04 1.90 1.97 2ca7A16 ARG 34 HB3 0.06 -0.04 0.14 -0.04 1.80 1.92 2ca7A16 ARG 34 HG2 0.04 0.33 0.10 -0.04 1.67 2.10 2ca7A16 ARG 34 HG3 0.04 -0.08 -0.02 -0.04 1.67 1.57 2ca7A16 ARG 34 HD2 0.06 -0.09 -0.21 -0.04 3.22 2.94 2ca7A16 ARG 34 HD3 0.05 0.19 -0.34 -0.04 3.22 3.08 2ca7A16 PHE 35 H 0.33 0.47 0.33 -0.55 8.34 8.92 2ca7A16 PHE 35 HA 0.17 0.34 1.45 -0.75 4.62 5.83 2ca7A16 PHE 35 HB2 0.13 -0.00 0.01 -0.04 3.15 3.25 2ca7A16 PHE 35 HB3 0.53 0.03 -0.14 -0.04 3.06 3.44 2ca7A16 PHE 35 HD2 0.22 0.01 -0.17 -0.04 7.28 7.30 2ca7A16 PHE 35 HE2 0.25 -0.03 -0.21 -0.04 7.38 7.35 2ca7A16 PHE 35 HZ -0.17 -0.04 -0.04 -0.04 7.32 7.03 2ca7A16 ASP 36 H 0.18 0.17 0.15 -0.55 8.40 8.35 2ca7A16 ASP 36 HA -0.09 0.22 1.07 -0.75 4.63 5.08 2ca7A16 ASP 36 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 2ca7A16 ASP 36 HB3 0.05 -0.02 0.19 -0.04 2.70 2.87 2ca7A16 TYR 37 H -0.16 0.54 0.38 -0.55 8.29 8.50 2ca7A16 TYR 37 HA -0.06 0.36 0.94 -0.75 4.56 5.05 2ca7A16 TYR 37 HB2 -1.01 0.01 -0.11 -0.04 3.06 1.92 2ca7A16 TYR 37 HB3 -0.32 0.01 -0.03 -0.04 2.98 2.60 2ca7A16 TYR 37 HD2 0.19 0.10 -0.20 -0.04 7.15 7.19 2ca7A16 TYR 37 HE2 0.06 -0.15 -0.08 -0.04 6.85 6.64 2ca7A16 THR 38 H -0.54 0.20 0.17 -0.55 8.28 7.55 2ca7A16 THR 38 HA -0.12 0.30 0.73 -0.75 4.39 4.54 2ca7A16 THR 38 HB -0.13 -0.11 -0.17 -0.04 4.32 3.88 2ca7A16 THR 38 HG23 -0.07 0.09 -0.15 -0.04 1.22 1.05 2ca7A16 GLY 39 H -0.57 0.02 0.02 -0.55 8.43 7.35 2ca7A16 GLY 39 HA2 -0.03 0.23 0.56 -0.51 4.01 4.26 2ca7A16 GLY 39 HA3 0.07 0.03 0.10 -0.51 4.01 3.70 2ca7A16 GLN 40 H -0.18 0.15 -0.03 -0.55 8.47 7.87 2ca7A16 GLN 40 HA -0.03 0.23 0.46 -0.75 4.36 4.27 2ca7A16 GLN 40 HB2 -0.03 0.12 0.03 -0.04 2.15 2.23 2ca7A16 GLN 40 HB3 -0.05 -0.13 0.11 -0.04 2.02 1.90 2ca7A16 GLN 40 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 2ca7A16 GLN 40 HG3 -0.03 0.02 -0.14 -0.04 2.39 2.20 2ca7A16 GLN 40 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 2ca7A16 GLN 40 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 2ca7A16 GLY 41 H -0.01 0.19 0.05 -0.55 8.43 8.12 2ca7A16 GLY 41 HA2 -0.05 0.11 0.16 -0.51 4.01 3.72 2ca7A16 GLY 41 HA3 -0.01 0.12 0.31 -0.51 4.01 3.92 2ca7A16 GLY 42 H 0.06 0.06 -0.02 -0.55 8.43 7.97 2ca7A16 GLY 42 HA2 0.27 0.01 0.21 -0.51 4.01 4.00 2ca7A16 GLY 42 HA3 0.04 0.14 0.81 -0.51 4.01 4.50 2ca7A16 ASN 43 H 0.38 0.24 0.08 -0.55 8.53 8.69 2ca7A16 ASN 43 HA 0.03 0.09 0.59 -0.75 4.76 4.71 2ca7A16 ASN 43 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.87 2ca7A16 ASN 43 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 2ca7A16 ASN 43 HD21 -0.25 0.51 0.23 -0.04 7.03 7.49 2ca7A16 ASN 43 HD22 -0.52 0.18 0.15 -0.04 7.74 7.51 2ca7A16 GLU 44 H -0.02 0.16 0.10 -0.55 8.60 8.30 2ca7A16 GLU 44 HA -0.06 0.11 0.52 -0.75 4.29 4.10 2ca7A16 GLU 44 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 2ca7A16 GLU 44 HB3 -0.06 0.02 0.06 -0.04 1.99 1.97 2ca7A16 GLU 44 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 2ca7A16 GLU 44 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2ca7A16 ASN 45 H -0.09 0.04 -0.19 -0.55 8.53 7.74 2ca7A16 ASN 45 HA -0.25 0.09 0.74 -0.75 4.76 4.58 2ca7A16 ASN 45 HB2 -0.02 0.09 0.15 -0.04 2.88 3.07 2ca7A16 ASN 45 HB3 -0.12 0.05 0.13 -0.04 2.79 2.81 2ca7A16 ASN 45 HD21 0.03 0.35 0.03 -0.04 7.03 7.40 2ca7A16 ASN 45 HD22 0.37 0.17 0.12 -0.04 7.74 8.36 2ca7A16 ASN 46 H -0.54 0.46 0.01 -0.55 8.53 7.92 2ca7A16 ASN 46 HA 0.07 0.14 0.78 -0.75 4.76 4.99 2ca7A16 ASN 46 HB2 -0.20 0.12 -0.41 -0.04 2.88 2.35 2ca7A16 ASN 46 HB3 -0.24 0.03 0.00 -0.04 2.79 2.54 2ca7A16 ASN 46 HD21 -0.63 0.08 -0.10 -0.04 7.03 6.34 2ca7A16 ASN 46 HD22 -0.96 -0.06 -0.14 -0.04 7.74 6.54 2ca7A16 PHE 47 H 0.24 0.56 0.28 -0.55 8.34 8.87 2ca7A16 PHE 47 HA 0.03 0.29 1.24 -0.75 4.62 5.41 2ca7A16 PHE 47 HB2 0.09 0.15 0.04 -0.04 3.15 3.39 2ca7A16 PHE 47 HB3 0.04 -0.11 0.07 -0.04 3.06 3.02 2ca7A16 PHE 47 HD2 0.06 0.04 -0.08 -0.04 7.28 7.26 2ca7A16 PHE 47 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.29 2ca7A16 PHE 47 HZ -0.00 0.02 -0.09 -0.04 7.32 7.21 2ca7A16 ARG 48 H 0.16 0.14 0.19 -0.55 8.46 8.39 2ca7A16 ARG 48 HA 0.05 0.23 0.82 -0.75 4.34 4.68 2ca7A16 ARG 48 HB2 0.02 0.03 0.04 -0.04 1.90 1.95 2ca7A16 ARG 48 HB3 0.06 -0.03 0.08 -0.04 1.80 1.87 2ca7A16 ARG 48 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2ca7A16 ARG 48 HG3 0.04 -0.01 0.14 -0.04 1.67 1.79 2ca7A16 ARG 48 HD2 0.01 0.01 0.08 -0.04 3.22 3.28 2ca7A16 ARG 48 HD3 0.00 0.07 0.09 -0.04 3.22 3.34 2ca7A16 ARG 49 H 0.16 0.11 0.07 -0.55 8.46 8.25 2ca7A16 ARG 49 HA 0.07 0.34 1.10 -0.75 4.34 5.10 2ca7A16 ARG 49 HB2 0.07 0.11 -0.14 -0.04 1.90 1.91 2ca7A16 ARG 49 HB3 0.10 -0.06 0.12 -0.04 1.80 1.92 2ca7A16 ARG 49 HG2 0.11 -0.30 -0.04 -0.04 1.67 1.41 2ca7A16 ARG 49 HG3 0.07 0.10 0.08 -0.04 1.67 1.88 2ca7A16 ARG 49 HD2 0.06 0.07 -0.00 -0.04 3.22 3.31 2ca7A16 ARG 49 HD3 0.11 -0.01 0.01 -0.04 3.22 3.28 2ca7A16 THR 50 H 0.06 0.24 0.13 -0.55 8.28 8.17 2ca7A16 THR 50 HA 0.03 0.11 0.22 -0.75 4.39 3.99 2ca7A16 THR 50 HB 0.06 -0.00 0.03 -0.04 4.32 4.37 2ca7A16 THR 50 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 2ca7A16 TYR 51 H 0.14 0.01 -0.18 -0.55 8.29 7.72 2ca7A16 TYR 51 HA -0.01 0.22 0.74 -0.75 4.56 4.75 2ca7A16 TYR 51 HB2 -0.01 0.03 0.05 -0.04 3.06 3.09 2ca7A16 TYR 51 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.91 2ca7A16 TYR 51 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.04 2ca7A16 TYR 51 HE2 -0.12 0.03 -0.04 -0.04 6.85 6.68 2ca7A16 ASP 52 H 0.04 -0.03 -0.22 -0.55 8.40 7.65 2ca7A16 ASP 52 HA -0.21 0.06 0.41 -0.75 4.63 4.13 2ca7A16 ASP 52 HB2 0.09 -0.02 0.19 -0.04 2.71 2.94 2ca7A16 ASP 52 HB3 0.14 0.05 0.03 -0.04 2.70 2.88 2ca7A16 CYS 53 H -0.29 0.28 -0.21 -0.55 8.50 7.74 2ca7A16 CYS 53 HA -1.88 -0.03 0.32 -0.75 4.58 2.22 2ca7A16 CYS 53 HB2 -0.40 -0.08 -0.21 -0.04 2.97 2.24 2ca7A16 CYS 53 HB3 -0.60 -0.07 -0.13 -0.04 2.97 2.13 2ca7A16 GLN 54 HA -0.08 0.04 0.36 -0.75 4.36 3.93 2ca7A16 GLN 54 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 2ca7A16 GLN 54 HB3 -0.01 0.05 0.21 -0.04 2.02 2.23 2ca7A16 GLN 54 HG2 0.30 0.02 -0.15 -0.04 2.40 2.53 2ca7A16 GLN 54 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 2ca7A16 GLN 54 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 2ca7A16 GLN 54 HE22 0.03 -0.00 0.02 -0.04 7.69 7.69 2ca7A16 ARG 55 H -0.39 0.80 -0.10 -0.55 8.46 8.21 2ca7A16 ARG 55 HA -0.18 -0.00 0.46 -0.75 4.34 3.85 2ca7A16 ARG 55 HB2 -1.37 -0.03 0.08 -0.04 1.90 0.54 2ca7A16 ARG 55 HB3 -0.49 0.02 0.16 -0.04 1.80 1.44 2ca7A16 ARG 55 HG2 -0.24 0.04 -0.15 -0.04 1.67 1.27 2ca7A16 ARG 55 HG3 -0.45 -0.03 0.02 -0.04 1.67 1.17 2ca7A16 ARG 55 HD2 -0.36 -0.05 -0.05 -0.04 3.22 2.73 2ca7A16 ARG 55 HD3 -0.19 -0.01 -0.03 -0.04 3.22 2.95 2ca7A16 THR 56 H -0.24 0.55 -0.06 -0.55 8.28 7.97 2ca7A16 THR 56 HA -0.08 0.11 0.25 -0.75 4.39 3.92 2ca7A16 THR 56 HB -0.04 -0.06 0.08 -0.04 4.32 4.26 2ca7A16 THR 56 HG23 -0.04 0.08 0.03 -0.04 1.22 1.25 2ca7A16 CYS 57 H -0.22 0.56 -0.16 -0.55 8.50 8.13 2ca7A16 CYS 57 HA -0.30 0.14 0.63 -0.75 4.58 4.30 2ca7A16 CYS 57 HB2 -0.38 0.08 -0.02 -0.04 2.97 2.61 2ca7A16 CYS 57 HB3 -1.34 -0.04 0.01 -0.04 2.97 1.57 2ca7A16 LEU 58 H -0.08 0.49 -0.10 -0.55 8.37 8.13 2ca7A16 LEU 58 HA -0.11 0.17 0.81 -0.75 4.35 4.47 2ca7A16 LEU 58 HB2 -0.05 -0.10 0.06 -0.04 1.64 1.50 2ca7A16 LEU 58 HB3 -0.15 0.19 0.15 -0.04 1.64 1.78 2ca7A16 LEU 58 HG -0.33 -0.06 0.01 -0.04 1.64 1.22 2ca7A16 LEU 58 HD13 -0.05 0.03 0.13 -0.04 0.93 1.00 2ca7A16 LEU 58 HD23 -0.15 -0.03 0.03 -0.04 0.89 0.69 2ca7A16 TYR 59 H 0.09 0.33 -0.16 -0.55 8.29 8.00 2ca7A16 TYR 59 HA -0.04 0.08 0.75 -0.75 4.56 4.59 2ca7A16 TYR 59 HB2 -0.08 0.26 0.28 -0.04 3.06 3.48 2ca7A16 TYR 59 HB3 -0.04 -0.07 0.12 -0.04 2.98 2.95 2ca7A16 TYR 59 HD2 -0.07 0.15 0.04 -0.04 7.15 7.23 2ca7A16 TYR 59 HE2 -0.01 -0.05 -0.13 -0.04 6.85 6.62 2ca7A16 THR 60 H -0.04 0.25 -0.08 -0.55 8.28 7.86 2ca7A16 THR 60 HA 0.00 0.13 0.51 -0.75 4.39 4.28 2ca7A16 THR 60 HB -0.04 0.12 -0.44 -0.04 4.32 3.92 2ca7A16 THR 60 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96