============================================================================= 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 3.023 1.310 4.136 -99.200 -91.000 TYR 25 0.840 0.378 -6.930 2.858 -99.200 -91.000 PHE 35 1.000 1.762 5.259 1.055 -99.200 -91.000 TYR 37 0.840 1.700 7.953 -3.920 -99.200 -91.000 PHE 47 1.000 -2.365 -1.737 -2.415 -99.200 -91.000 TYR 51 0.840 -11.958 -6.664 -0.472 -99.200 -91.000 TYR 59 0.840 -7.299 -12.883 -4.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ca7A10 LYS 1 HA 0.00 -0.00 0.15 -0.75 4.32 3.72 2ca7A10 LYS 1 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.82 2ca7A10 LYS 1 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2ca7A10 LYS 1 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2ca7A10 LYS 1 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 2ca7A10 LYS 1 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2ca7A10 LYS 1 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2ca7A10 LYS 1 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ca7A10 LYS 1 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2ca7A10 ASP 2 H 0.00 0.21 0.00 -0.55 8.40 8.06 2ca7A10 ASP 2 HA -0.00 -0.08 0.76 -0.75 4.63 4.56 2ca7A10 ASP 2 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2ca7A10 ASP 2 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 2ca7A10 ARG 3 H -0.01 0.28 -0.22 -0.55 8.46 7.96 2ca7A10 ARG 3 HA -0.07 0.07 0.27 -0.75 4.34 3.86 2ca7A10 ARG 3 HB2 0.02 0.20 0.10 -0.04 1.90 2.18 2ca7A10 ARG 3 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.73 2ca7A10 ARG 3 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.62 2ca7A10 ARG 3 HG3 0.00 -0.07 -0.22 -0.04 1.67 1.34 2ca7A10 ARG 3 HD2 0.11 -0.01 -0.07 -0.04 3.22 3.20 2ca7A10 ARG 3 HD3 0.09 0.01 -0.06 -0.04 3.22 3.22 2ca7A10 PRO 4 HA -0.00 0.10 0.51 -0.51 4.44 4.54 2ca7A10 PRO 4 HB2 0.00 -0.25 -0.03 -0.04 2.28 1.96 2ca7A10 PRO 4 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2ca7A10 PRO 4 HG2 -0.06 0.03 -0.07 -0.04 2.03 1.89 2ca7A10 PRO 4 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 2ca7A10 PRO 4 HD2 -0.17 0.06 0.14 -0.04 3.68 3.67 2ca7A10 PRO 4 HD3 -0.08 0.22 0.10 -0.04 3.65 3.84 2ca7A10 SER 5 H 0.01 0.18 0.19 -0.55 8.46 8.28 2ca7A10 SER 5 HA 0.02 -0.03 0.87 -0.75 4.49 4.60 2ca7A10 SER 5 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 2ca7A10 SER 5 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 2ca7A10 LEU 6 H 0.01 0.13 -0.01 -0.55 8.37 7.96 2ca7A10 LEU 6 HA 0.01 0.11 0.79 -0.75 4.35 4.51 2ca7A10 LEU 6 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 2ca7A10 LEU 6 HB3 -0.03 0.04 0.00 -0.04 1.64 1.61 2ca7A10 LEU 6 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 2ca7A10 LEU 6 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.88 2ca7A10 LEU 6 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2ca7A10 CYS 7 H 0.04 0.22 -0.69 -0.55 8.50 7.52 2ca7A10 CYS 7 HA 0.22 0.01 0.53 -0.75 4.58 4.58 2ca7A10 CYS 7 HB2 -0.03 0.31 0.04 -0.04 2.97 3.24 2ca7A10 CYS 7 HB3 0.10 -0.00 -0.09 -0.04 2.97 2.93 2ca7A10 ASP 8 H 0.06 0.23 -0.22 -0.55 8.40 7.93 2ca7A10 ASP 8 HA 0.09 -0.01 0.35 -0.75 4.63 4.31 2ca7A10 ASP 8 HB2 0.05 0.08 0.08 -0.04 2.71 2.87 2ca7A10 ASP 8 HB3 0.03 0.08 0.20 -0.04 2.70 2.97 2ca7A10 LEU 9 H 0.05 0.12 -0.56 -0.55 8.37 7.43 2ca7A10 LEU 9 HA -0.00 0.03 0.40 -0.75 4.35 4.03 2ca7A10 LEU 9 HB2 0.00 -0.03 0.09 -0.04 1.64 1.67 2ca7A10 LEU 9 HB3 -0.01 0.14 0.11 -0.04 1.64 1.84 2ca7A10 LEU 9 HG -0.05 0.22 -0.08 -0.04 1.64 1.69 2ca7A10 LEU 9 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2ca7A10 LEU 9 HD23 -0.03 -0.07 0.06 -0.04 0.89 0.81 2ca7A10 PRO 10 HA -0.09 0.02 0.38 -0.51 4.44 4.23 2ca7A10 PRO 10 HB2 -0.10 0.10 -0.11 -0.04 2.28 2.13 2ca7A10 PRO 10 HB3 -0.06 0.01 0.12 -0.04 2.02 2.06 2ca7A10 PRO 10 HG2 -0.05 -0.03 -0.02 -0.04 2.03 1.89 2ca7A10 PRO 10 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2ca7A10 PRO 10 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 2ca7A10 PRO 10 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 2ca7A10 ALA 11 H -0.42 0.09 0.13 -0.55 8.40 7.66 2ca7A10 ALA 11 HA -0.95 0.11 0.48 -0.75 4.34 3.23 2ca7A10 ALA 11 HB3 -1.06 0.00 0.04 -0.04 1.41 0.35 2ca7A10 ASP 12 H -0.13 0.26 0.19 -0.55 8.40 8.18 2ca7A10 ASP 12 HA 0.02 0.25 1.06 -0.75 4.63 5.20 2ca7A10 ASP 12 HB2 0.01 0.11 -0.07 -0.04 2.71 2.72 2ca7A10 ASP 12 HB3 0.13 -0.17 0.11 -0.04 2.70 2.73 2ca7A10 SER 13 H 0.06 0.17 0.20 -0.55 8.46 8.34 2ca7A10 SER 13 HA 0.16 0.30 0.66 -0.75 4.49 4.85 2ca7A10 SER 13 HB2 0.02 0.07 0.17 -0.04 3.95 4.18 2ca7A10 SER 13 HB3 0.03 0.07 0.21 -0.04 3.93 4.20 2ca7A10 GLY 14 H 0.01 -0.07 -0.11 -0.55 8.43 7.72 2ca7A10 GLY 14 HA2 -0.17 -0.10 0.56 -0.51 4.01 3.79 2ca7A10 GLY 14 HA3 -0.06 0.42 0.16 -0.51 4.01 4.02 2ca7A10 SER 15 H -0.06 0.22 0.16 -0.55 8.46 8.24 2ca7A10 SER 15 HA -0.04 0.34 1.13 -0.75 4.49 5.17 2ca7A10 SER 15 HB2 -0.02 0.01 0.21 -0.04 3.95 4.11 2ca7A10 SER 15 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.87 2ca7A10 GLY 16 H -0.08 0.05 -0.20 -0.55 8.43 7.65 2ca7A10 GLY 16 HA2 -0.07 -0.13 0.27 -0.51 4.01 3.57 2ca7A10 GLY 16 HA3 -0.05 0.06 0.29 -0.51 4.01 3.80 2ca7A10 THR 17 H -0.04 0.05 0.13 -0.55 8.28 7.87 2ca7A10 THR 17 HA -0.02 0.25 0.75 -0.75 4.39 4.61 2ca7A10 THR 17 HB -0.02 0.00 0.02 -0.04 4.32 4.29 2ca7A10 THR 17 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2ca7A10 LYS 18 H -0.04 0.07 -0.04 -0.55 8.42 7.86 2ca7A10 LYS 18 HA -0.02 0.10 0.51 -0.75 4.32 4.16 2ca7A10 LYS 18 HB2 -0.03 -0.08 0.02 -0.04 1.87 1.75 2ca7A10 LYS 18 HB3 -0.04 0.20 0.09 -0.04 1.79 2.00 2ca7A10 LYS 18 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2ca7A10 LYS 18 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2ca7A10 LYS 18 HD2 -0.02 0.11 -0.19 -0.04 1.69 1.54 2ca7A10 LYS 18 HD3 -0.02 0.02 -0.31 -0.04 1.68 1.33 2ca7A10 LYS 18 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.89 2ca7A10 LYS 18 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 2ca7A10 ALA 19 H -0.02 0.17 0.14 -0.55 8.40 8.14 2ca7A10 ALA 19 HA -0.04 0.16 0.82 -0.75 4.34 4.53 2ca7A10 ALA 19 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 2ca7A10 GLU 20 H -0.05 0.25 0.04 -0.55 8.60 8.30 2ca7A10 GLU 20 HA -0.02 0.14 0.97 -0.75 4.29 4.63 2ca7A10 GLU 20 HB2 -0.01 -0.01 -0.28 -0.04 2.09 1.75 2ca7A10 GLU 20 HB3 -0.01 0.32 0.05 -0.04 1.99 2.30 2ca7A10 GLU 20 HG2 -0.00 0.02 -0.27 -0.04 2.34 2.04 2ca7A10 GLU 20 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2ca7A10 LYS 21 H -0.02 0.18 0.16 -0.55 8.42 8.19 2ca7A10 LYS 21 HA -0.04 0.17 0.65 -0.75 4.32 4.35 2ca7A10 LYS 21 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 2ca7A10 LYS 21 HB3 0.00 -0.02 0.24 -0.04 1.79 1.97 2ca7A10 LYS 21 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2ca7A10 LYS 21 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 2ca7A10 LYS 21 HD2 0.03 0.09 -0.47 -0.04 1.69 1.30 2ca7A10 LYS 21 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.54 2ca7A10 LYS 21 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2ca7A10 LYS 21 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 2ca7A10 ARG 22 H -0.22 0.53 0.47 -0.55 8.46 8.68 2ca7A10 ARG 22 HA -0.00 0.32 1.29 -0.75 4.34 5.20 2ca7A10 ARG 22 HB2 -0.55 -0.04 0.00 -0.04 1.90 1.28 2ca7A10 ARG 22 HB3 -0.05 0.03 0.16 -0.04 1.80 1.90 2ca7A10 ARG 22 HG2 -0.06 -0.06 -0.57 -0.04 1.67 0.94 2ca7A10 ARG 22 HG3 -0.05 -0.04 -0.15 -0.04 1.67 1.38 2ca7A10 ARG 22 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2ca7A10 ARG 22 HD3 0.01 0.18 0.20 -0.04 3.22 3.57 2ca7A10 ILE 23 H 0.27 0.57 0.26 -0.55 8.25 8.80 2ca7A10 ILE 23 HA 0.44 0.23 1.17 -0.75 4.18 5.26 2ca7A10 ILE 23 HB 0.13 0.03 -0.38 -0.04 1.89 1.64 2ca7A10 ILE 23 HG12 0.02 0.19 -0.29 -0.04 1.49 1.38 2ca7A10 ILE 23 HG13 0.03 -0.05 -0.31 -0.04 1.21 0.84 2ca7A10 ILE 23 HG23 0.16 -0.04 -0.38 -0.04 0.93 0.64 2ca7A10 ILE 23 HD13 0.07 -0.04 -0.52 -0.04 0.88 0.35 2ca7A10 TYR 24 H 0.13 0.87 0.34 -0.55 8.29 9.08 2ca7A10 TYR 24 HA 0.33 0.07 0.76 -0.75 4.56 4.97 2ca7A10 TYR 24 HB2 -0.20 0.16 -0.07 -0.04 3.06 2.91 2ca7A10 TYR 24 HB3 -0.88 0.01 -0.15 -0.04 2.98 1.92 2ca7A10 TYR 24 HD2 -0.12 0.12 -0.32 -0.04 7.15 6.78 2ca7A10 TYR 24 HE2 -0.00 0.04 -0.22 -0.04 6.85 6.62 2ca7A10 TYR 25 H 0.49 0.15 0.03 -0.55 8.29 8.41 2ca7A10 TYR 25 HA -0.14 -0.01 0.52 -0.75 4.56 4.18 2ca7A10 TYR 25 HB2 -0.10 -0.09 0.02 -0.04 3.06 2.84 2ca7A10 TYR 25 HB3 0.10 0.07 0.15 -0.04 2.98 3.25 2ca7A10 TYR 25 HD2 -0.07 -0.02 -0.29 -0.04 7.15 6.72 2ca7A10 TYR 25 HE2 -0.06 0.03 -0.17 -0.04 6.85 6.61 2ca7A10 ASN 26 H -0.49 0.49 0.19 -0.55 8.53 8.17 2ca7A10 ASN 26 HA 0.10 0.00 0.64 -0.75 4.76 4.75 2ca7A10 ASN 26 HB2 -0.33 0.14 0.18 -0.04 2.88 2.83 2ca7A10 ASN 26 HB3 -0.25 -0.17 0.15 -0.04 2.79 2.48 2ca7A10 ASN 26 HD21 0.27 0.06 0.02 -0.04 7.03 7.34 2ca7A10 ASN 26 HD22 0.13 0.00 0.02 -0.04 7.74 7.85 2ca7A10 SER 27 H 0.07 0.24 0.17 -0.55 8.46 8.39 2ca7A10 SER 27 HA 0.09 0.15 0.18 -0.75 4.49 4.16 2ca7A10 SER 27 HB2 0.10 -0.01 -0.01 -0.04 3.95 3.99 2ca7A10 SER 27 HB3 0.16 0.35 0.04 -0.04 3.93 4.44 2ca7A10 ALA 28 H -0.00 0.05 -0.06 -0.55 8.40 7.85 2ca7A10 ALA 28 HA 0.00 0.16 0.31 -0.75 4.34 4.06 2ca7A10 ALA 28 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2ca7A10 ARG 29 H -0.07 -0.02 -0.27 -0.55 8.46 7.55 2ca7A10 ARG 29 HA -0.06 0.21 0.72 -0.75 4.34 4.46 2ca7A10 ARG 29 HB2 -0.12 -0.02 0.05 -0.04 1.90 1.77 2ca7A10 ARG 29 HB3 -0.10 0.03 0.04 -0.04 1.80 1.73 2ca7A10 ARG 29 HG2 -0.04 0.00 -0.00 -0.04 1.67 1.59 2ca7A10 ARG 29 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 2ca7A10 ARG 29 HD2 -0.03 -0.17 -0.23 -0.04 3.22 2.76 2ca7A10 ARG 29 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2ca7A10 LYS 30 H -0.15 0.06 -0.91 -0.55 8.42 6.86 2ca7A10 LYS 30 HA -0.33 0.13 0.20 -0.75 4.32 3.57 2ca7A10 LYS 30 HB2 -0.01 0.07 -0.09 -0.04 1.87 1.79 2ca7A10 LYS 30 HB3 -0.05 0.12 0.02 -0.04 1.79 1.84 2ca7A10 LYS 30 HG2 0.03 -0.05 0.15 -0.04 1.46 1.55 2ca7A10 LYS 30 HG3 0.17 0.01 0.07 -0.04 1.46 1.67 2ca7A10 LYS 30 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2ca7A10 LYS 30 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 2ca7A10 LYS 30 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 2ca7A10 LYS 30 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2ca7A10 GLN 31 H -0.41 0.18 -0.40 -0.55 8.47 7.29 2ca7A10 GLN 31 HA -0.21 0.13 0.78 -0.75 4.36 4.30 2ca7A10 GLN 31 HB2 -0.13 0.16 -0.27 -0.04 2.15 1.88 2ca7A10 GLN 31 HB3 -0.17 -0.12 -0.12 -0.04 2.02 1.58 2ca7A10 GLN 31 HG2 -0.14 0.12 -0.32 -0.04 2.40 2.02 2ca7A10 GLN 31 HG3 -0.10 -0.03 0.01 -0.04 2.39 2.23 2ca7A10 GLN 31 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 2ca7A10 GLN 31 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 2ca7A10 CYS 32 H -0.14 0.15 0.14 -0.55 8.50 8.10 2ca7A10 CYS 32 HA -0.25 0.04 0.54 -0.75 4.58 4.16 2ca7A10 CYS 32 HB2 -0.08 0.00 0.14 -0.04 2.97 2.99 2ca7A10 CYS 32 HB3 -0.08 -0.02 -0.10 -0.04 2.97 2.73 2ca7A10 LEU 33 H -0.45 0.79 0.45 -0.55 8.37 8.61 2ca7A10 LEU 33 HA -0.12 0.08 0.86 -0.75 4.35 4.42 2ca7A10 LEU 33 HB2 -0.75 -0.01 0.05 -0.04 1.64 0.89 2ca7A10 LEU 33 HB3 -0.12 0.06 0.06 -0.04 1.64 1.60 2ca7A10 LEU 33 HG -0.26 0.11 -0.46 -0.04 1.64 1.00 2ca7A10 LEU 33 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 2ca7A10 LEU 33 HD23 -0.08 0.04 -0.04 -0.04 0.89 0.77 2ca7A10 ARG 34 H 0.02 0.13 0.19 -0.55 8.46 8.26 2ca7A10 ARG 34 HA 0.25 0.26 0.86 -0.75 4.34 4.96 2ca7A10 ARG 34 HB2 0.08 -0.04 0.07 -0.04 1.90 1.96 2ca7A10 ARG 34 HB3 0.09 -0.04 0.13 -0.04 1.80 1.93 2ca7A10 ARG 34 HG2 0.10 0.29 0.17 -0.04 1.67 2.19 2ca7A10 ARG 34 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.60 2ca7A10 ARG 34 HD2 0.07 -0.05 -0.12 -0.04 3.22 3.08 2ca7A10 ARG 34 HD3 0.14 -0.03 -0.63 -0.04 3.22 2.65 2ca7A10 PHE 35 H 0.42 0.77 0.42 -0.55 8.34 9.40 2ca7A10 PHE 35 HA 0.14 0.13 0.54 -0.75 4.62 4.67 2ca7A10 PHE 35 HB2 0.04 -0.03 0.01 -0.04 3.15 3.12 2ca7A10 PHE 35 HB3 0.22 0.04 -0.16 -0.04 3.06 3.12 2ca7A10 PHE 35 HD2 0.19 0.03 -0.28 -0.04 7.28 7.19 2ca7A10 PHE 35 HE2 0.19 0.05 -0.25 -0.04 7.38 7.33 2ca7A10 PHE 35 HZ -0.24 0.06 0.04 -0.04 7.32 7.15 2ca7A10 ASP 36 H 0.13 0.19 0.08 -0.55 8.40 8.24 2ca7A10 ASP 36 HA -0.14 0.34 1.28 -0.75 4.63 5.36 2ca7A10 ASP 36 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.63 2ca7A10 ASP 36 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 2ca7A10 TYR 37 H -0.24 0.60 0.29 -0.55 8.29 8.39 2ca7A10 TYR 37 HA -0.18 0.22 0.82 -0.75 4.56 4.66 2ca7A10 TYR 37 HB2 -0.99 -0.01 -0.04 -0.04 3.06 1.97 2ca7A10 TYR 37 HB3 -0.30 -0.00 -0.00 -0.04 2.98 2.63 2ca7A10 TYR 37 HD2 0.12 0.12 -0.11 -0.04 7.15 7.24 2ca7A10 TYR 37 HE2 0.05 -0.12 -0.06 -0.04 6.85 6.69 2ca7A10 THR 38 H -0.41 0.31 0.19 -0.55 8.28 7.82 2ca7A10 THR 38 HA -0.11 0.16 0.54 -0.75 4.39 4.22 2ca7A10 THR 38 HB -0.10 -0.09 -0.06 -0.04 4.32 4.02 2ca7A10 THR 38 HG23 -0.07 0.08 -0.10 -0.04 1.22 1.09 2ca7A10 GLY 39 H -0.46 0.08 0.07 -0.55 8.43 7.57 2ca7A10 GLY 39 HA2 -0.09 0.28 0.67 -0.51 4.01 4.35 2ca7A10 GLY 39 HA3 -0.18 0.05 0.15 -0.51 4.01 3.52 2ca7A10 GLN 40 H -0.20 0.01 -0.05 -0.55 8.47 7.69 2ca7A10 GLN 40 HA -0.06 0.15 0.61 -0.75 4.36 4.30 2ca7A10 GLN 40 HB2 -0.06 0.09 -0.05 -0.04 2.15 2.09 2ca7A10 GLN 40 HB3 -0.08 -0.12 0.15 -0.04 2.02 1.93 2ca7A10 GLN 40 HG2 -0.04 0.05 -0.04 -0.04 2.40 2.33 2ca7A10 GLN 40 HG3 -0.04 0.00 -0.23 -0.04 2.39 2.08 2ca7A10 GLN 40 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 2ca7A10 GLN 40 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 2ca7A10 GLY 41 H -0.06 0.20 0.04 -0.55 8.43 8.06 2ca7A10 GLY 41 HA2 -0.05 0.06 0.17 -0.51 4.01 3.69 2ca7A10 GLY 41 HA3 -0.03 0.12 0.30 -0.51 4.01 3.89 2ca7A10 GLY 42 H -0.05 0.06 -0.02 -0.55 8.43 7.87 2ca7A10 GLY 42 HA2 -0.01 0.01 0.20 -0.51 4.01 3.69 2ca7A10 GLY 42 HA3 0.02 0.16 0.86 -0.51 4.01 4.53 2ca7A10 ASN 43 H 0.36 0.21 0.10 -0.55 8.53 8.65 2ca7A10 ASN 43 HA 0.06 0.10 0.60 -0.75 4.76 4.77 2ca7A10 ASN 43 HB2 0.01 -0.04 0.13 -0.04 2.88 2.93 2ca7A10 ASN 43 HB3 0.05 0.02 0.03 -0.04 2.79 2.84 2ca7A10 ASN 43 HD21 -0.11 0.22 0.07 -0.04 7.03 7.17 2ca7A10 ASN 43 HD22 -0.24 0.16 0.14 -0.04 7.74 7.76 2ca7A10 GLU 44 H 0.01 0.17 0.13 -0.55 8.60 8.36 2ca7A10 GLU 44 HA -0.03 0.12 0.55 -0.75 4.29 4.18 2ca7A10 GLU 44 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 2ca7A10 GLU 44 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2ca7A10 GLU 44 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2ca7A10 GLU 44 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 2ca7A10 ASN 45 H -0.07 0.01 -0.19 -0.55 8.53 7.75 2ca7A10 ASN 45 HA -0.31 0.08 0.72 -0.75 4.76 4.49 2ca7A10 ASN 45 HB2 -0.06 0.08 0.16 -0.04 2.88 3.01 2ca7A10 ASN 45 HB3 -0.14 -0.02 0.15 -0.04 2.79 2.73 2ca7A10 ASN 45 HD21 0.06 0.35 0.06 -0.04 7.03 7.45 2ca7A10 ASN 45 HD22 0.26 -0.06 0.07 -0.04 7.74 7.97 2ca7A10 ASN 46 H -0.46 0.43 -0.02 -0.55 8.53 7.93 2ca7A10 ASN 46 HA 0.00 0.12 0.55 -0.75 4.76 4.68 2ca7A10 ASN 46 HB2 -0.73 0.07 -0.22 -0.04 2.88 1.97 2ca7A10 ASN 46 HB3 -0.34 0.01 0.00 -0.04 2.79 2.42 2ca7A10 ASN 46 HD21 -0.24 0.00 -0.10 -0.04 7.03 6.65 2ca7A10 ASN 46 HD22 -0.15 -0.01 -0.16 -0.04 7.74 7.38 2ca7A10 PHE 47 H 0.18 0.65 0.23 -0.55 8.34 8.85 2ca7A10 PHE 47 HA 0.02 0.16 0.99 -0.75 4.62 5.04 2ca7A10 PHE 47 HB2 0.07 0.14 0.00 -0.04 3.15 3.33 2ca7A10 PHE 47 HB3 0.03 -0.10 0.08 -0.04 3.06 3.04 2ca7A10 PHE 47 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 2ca7A10 PHE 47 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 2ca7A10 PHE 47 HZ -0.03 0.04 -0.11 -0.04 7.32 7.18 2ca7A10 ARG 48 H 0.15 0.12 0.17 -0.55 8.46 8.36 2ca7A10 ARG 48 HA 0.07 0.21 0.83 -0.75 4.34 4.69 2ca7A10 ARG 48 HB2 0.04 0.04 0.00 -0.04 1.90 1.95 2ca7A10 ARG 48 HB3 0.07 -0.03 0.10 -0.04 1.80 1.89 2ca7A10 ARG 48 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.63 2ca7A10 ARG 48 HG3 0.04 0.05 0.10 -0.04 1.67 1.81 2ca7A10 ARG 48 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2ca7A10 ARG 48 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2ca7A10 ARG 49 H 0.15 0.12 0.12 -0.55 8.46 8.29 2ca7A10 ARG 49 HA 0.07 0.37 1.04 -0.75 4.34 5.06 2ca7A10 ARG 49 HB2 0.07 0.15 -0.14 -0.04 1.90 1.95 2ca7A10 ARG 49 HB3 0.09 -0.06 0.06 -0.04 1.80 1.84 2ca7A10 ARG 49 HG2 0.09 -0.37 -0.00 -0.04 1.67 1.35 2ca7A10 ARG 49 HG3 0.06 0.12 0.11 -0.04 1.67 1.92 2ca7A10 ARG 49 HD2 0.06 0.10 0.00 -0.04 3.22 3.33 2ca7A10 ARG 49 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.25 2ca7A10 THR 50 H 0.05 0.27 0.12 -0.55 8.28 8.17 2ca7A10 THR 50 HA -0.00 0.11 0.27 -0.75 4.39 4.01 2ca7A10 THR 50 HB 0.02 0.07 -0.03 -0.04 4.32 4.35 2ca7A10 THR 50 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2ca7A10 TYR 51 H 0.12 0.10 -0.14 -0.55 8.29 7.83 2ca7A10 TYR 51 HA -0.07 0.18 0.62 -0.75 4.56 4.54 2ca7A10 TYR 51 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 2ca7A10 TYR 51 HB3 -0.02 -0.00 0.02 -0.04 2.98 2.93 2ca7A10 TYR 51 HD2 -0.03 0.00 -0.04 -0.04 7.15 7.04 2ca7A10 TYR 51 HE2 -0.03 0.05 -0.03 -0.04 6.85 6.80 2ca7A10 ASP 52 H 0.02 0.06 -0.34 -0.55 8.40 7.58 2ca7A10 ASP 52 HA -0.14 0.11 0.41 -0.75 4.63 4.25 2ca7A10 ASP 52 HB2 0.09 0.11 0.18 -0.04 2.71 3.05 2ca7A10 ASP 52 HB3 0.20 0.07 0.02 -0.04 2.70 2.95 2ca7A10 CYS 53 H -0.41 0.26 -0.21 -0.55 8.50 7.60 2ca7A10 CYS 53 HA -1.51 0.13 0.54 -0.75 4.58 2.99 2ca7A10 CYS 53 HB2 -0.39 0.04 -0.10 -0.04 2.97 2.47 2ca7A10 CYS 53 HB3 -0.95 0.01 -0.09 -0.04 2.97 1.90 2ca7A10 GLN 54 H -0.30 0.17 -0.26 -0.55 8.47 7.55 2ca7A10 GLN 54 HA -0.15 0.07 0.18 -0.75 4.36 3.71 2ca7A10 GLN 54 HB2 -0.08 0.08 0.15 -0.04 2.15 2.27 2ca7A10 GLN 54 HB3 -0.19 -0.05 0.20 -0.04 2.02 1.95 2ca7A10 GLN 54 HG2 -0.11 0.02 -0.19 -0.04 2.40 2.09 2ca7A10 GLN 54 HG3 -0.05 0.03 0.00 -0.04 2.39 2.33 2ca7A10 GLN 54 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2ca7A10 GLN 54 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.64 2ca7A10 ARG 55 H -0.56 0.68 -0.11 -0.55 8.46 7.92 2ca7A10 ARG 55 HA -0.59 0.03 0.48 -0.75 4.34 3.51 2ca7A10 ARG 55 HB2 -1.29 -0.04 0.09 -0.04 1.90 0.61 2ca7A10 ARG 55 HB3 -0.52 0.05 0.12 -0.04 1.80 1.40 2ca7A10 ARG 55 HG2 -0.12 0.02 -0.28 -0.04 1.67 1.25 2ca7A10 ARG 55 HG3 -0.24 -0.01 0.01 -0.04 1.67 1.39 2ca7A10 ARG 55 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2ca7A10 ARG 55 HD3 -0.12 -0.02 -0.05 -0.04 3.22 2.99 2ca7A10 THR 56 H -0.30 0.44 -0.11 -0.55 8.28 7.76 2ca7A10 THR 56 HA -0.01 0.11 0.62 -0.75 4.39 4.35 2ca7A10 THR 56 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 2ca7A10 THR 56 HG23 -0.06 0.06 0.05 -0.04 1.22 1.22 2ca7A10 CYS 57 H -0.35 0.55 -0.23 -0.55 8.50 7.92 2ca7A10 CYS 57 HA -0.28 0.16 0.89 -0.75 4.58 4.60 2ca7A10 CYS 57 HB2 -0.80 0.07 0.02 -0.04 2.97 2.21 2ca7A10 CYS 57 HB3 -0.91 0.02 0.03 -0.04 2.97 2.07 2ca7A10 LEU 58 H -0.37 0.21 -0.50 -0.55 8.37 7.16 2ca7A10 LEU 58 HA -0.20 -0.02 0.43 -0.75 4.35 3.80 2ca7A10 LEU 58 HB2 -0.45 0.14 0.32 -0.04 1.64 1.60 2ca7A10 LEU 58 HB3 -0.91 0.24 0.16 -0.04 1.64 1.10 2ca7A10 LEU 58 HG -0.36 -0.05 -0.14 -0.04 1.64 1.04 2ca7A10 LEU 58 HD13 -0.14 -0.02 0.05 -0.04 0.93 0.77 2ca7A10 LEU 58 HD23 -0.64 -0.03 0.02 -0.04 0.89 0.20 2ca7A10 TYR 59 H -0.15 0.20 -0.39 -0.55 8.29 7.39 2ca7A10 TYR 59 HA -0.04 0.04 0.32 -0.75 4.56 4.12 2ca7A10 TYR 59 HB2 -0.06 0.08 0.20 -0.04 3.06 3.23 2ca7A10 TYR 59 HB3 -0.04 -0.05 0.14 -0.04 2.98 2.99 2ca7A10 TYR 59 HD2 -0.05 0.00 -0.00 -0.04 7.15 7.06 2ca7A10 TYR 59 HE2 -0.04 -0.05 -0.04 -0.04 6.85 6.68 2ca7A10 THR 60 H 0.04 0.27 0.12 -0.55 8.28 8.16 2ca7A10 THR 60 HA 0.02 0.46 1.02 -0.75 4.39 5.13 2ca7A10 THR 60 HB -0.02 -0.04 -0.16 -0.04 4.32 4.06 2ca7A10 THR 60 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21