============================================================================= 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 2.766 1.145 4.331 -99.200 -91.000 TYR 25 0.840 0.968 -7.021 2.824 -99.200 -91.000 PHE 35 1.000 1.607 5.145 1.113 -99.200 -91.000 TYR 37 0.840 2.125 8.768 -4.019 -99.200 -91.000 PHE 47 1.000 -2.224 -2.011 -2.613 -99.200 -91.000 TYR 51 0.840 -11.394 -6.848 -0.271 -99.200 -91.000 TYR 59 0.840 -8.751 -12.392 1.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ca7A9 LYS 1 HA 0.00 -0.03 0.20 -0.75 4.32 3.74 2ca7A9 LYS 1 HB2 -0.00 -0.12 0.09 -0.04 1.87 1.79 2ca7A9 LYS 1 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 2ca7A9 LYS 1 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2ca7A9 LYS 1 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 2ca7A9 LYS 1 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2ca7A9 LYS 1 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 2ca7A9 LYS 1 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2ca7A9 LYS 1 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2ca7A9 ASP 2 H -0.01 0.05 0.01 -0.55 8.40 7.91 2ca7A9 ASP 2 HA -0.00 0.22 0.99 -0.75 4.63 5.09 2ca7A9 ASP 2 HB2 -0.00 0.01 -0.00 -0.04 2.71 2.67 2ca7A9 ASP 2 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.72 2ca7A9 ARG 3 H -0.02 -0.01 0.11 -0.55 8.46 7.98 2ca7A9 ARG 3 HA -0.05 0.10 0.38 -0.75 4.34 4.01 2ca7A9 ARG 3 HB2 -0.01 0.11 -0.09 -0.04 1.90 1.86 2ca7A9 ARG 3 HB3 -0.04 0.03 -0.01 -0.04 1.80 1.74 2ca7A9 ARG 3 HG2 -0.10 0.05 0.07 -0.04 1.67 1.64 2ca7A9 ARG 3 HG3 -0.03 -0.05 -0.17 -0.04 1.67 1.38 2ca7A9 ARG 3 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 2ca7A9 ARG 3 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2ca7A9 PRO 4 HA -0.00 0.13 0.68 -0.51 4.44 4.74 2ca7A9 PRO 4 HB2 0.02 -0.14 0.07 -0.04 2.28 2.18 2ca7A9 PRO 4 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 2ca7A9 PRO 4 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 2ca7A9 PRO 4 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2ca7A9 PRO 4 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2ca7A9 PRO 4 HD3 -0.04 0.22 0.17 -0.04 3.65 3.96 2ca7A9 SER 5 H 0.00 0.21 0.14 -0.55 8.46 8.26 2ca7A9 SER 5 HA 0.01 0.19 0.18 -0.75 4.49 4.11 2ca7A9 SER 5 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2ca7A9 SER 5 HB3 0.00 0.01 0.13 -0.04 3.93 4.04 2ca7A9 LEU 6 H 0.01 0.06 -0.91 -0.55 8.37 6.97 2ca7A9 LEU 6 HA -0.00 0.17 0.83 -0.75 4.35 4.59 2ca7A9 LEU 6 HB2 -0.02 0.05 -0.02 -0.04 1.64 1.60 2ca7A9 LEU 6 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 2ca7A9 LEU 6 HG -0.01 -0.04 -0.09 -0.04 1.64 1.45 2ca7A9 LEU 6 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 2ca7A9 LEU 6 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2ca7A9 CYS 7 H 0.03 0.79 -0.03 -0.55 8.50 8.74 2ca7A9 CYS 7 HA 0.14 0.00 0.34 -0.75 4.58 4.31 2ca7A9 CYS 7 HB2 -0.00 -0.08 0.11 -0.04 2.97 2.95 2ca7A9 CYS 7 HB3 -0.02 0.16 0.10 -0.04 2.97 3.16 2ca7A9 ASP 8 H 0.05 0.22 -1.33 -0.55 8.40 6.79 2ca7A9 ASP 8 HA 0.09 0.28 0.94 -0.75 4.63 5.18 2ca7A9 ASP 8 HB2 0.04 0.04 -0.28 -0.04 2.71 2.47 2ca7A9 ASP 8 HB3 0.03 0.05 -0.09 -0.04 2.70 2.64 2ca7A9 LEU 9 H 0.04 0.05 0.10 -0.55 8.37 8.02 2ca7A9 LEU 9 HA -0.00 0.06 0.39 -0.75 4.35 4.05 2ca7A9 LEU 9 HB2 -0.01 0.06 0.25 -0.04 1.64 1.90 2ca7A9 LEU 9 HB3 -0.03 -0.00 0.11 -0.04 1.64 1.68 2ca7A9 LEU 9 HG 0.00 0.03 0.18 -0.04 1.64 1.81 2ca7A9 LEU 9 HD13 -0.02 -0.04 0.10 -0.04 0.93 0.93 2ca7A9 LEU 9 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 2ca7A9 PRO 10 HA -0.08 0.04 0.47 -0.51 4.44 4.36 2ca7A9 PRO 10 HB2 -0.12 0.08 -0.11 -0.04 2.28 2.08 2ca7A9 PRO 10 HB3 -0.08 -0.00 0.13 -0.04 2.02 2.02 2ca7A9 PRO 10 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 2ca7A9 PRO 10 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 2ca7A9 PRO 10 HD2 -0.05 0.03 0.15 -0.04 3.68 3.77 2ca7A9 PRO 10 HD3 -0.02 0.18 0.26 -0.04 3.65 4.02 2ca7A9 ALA 11 H -0.47 0.10 0.11 -0.55 8.40 7.59 2ca7A9 ALA 11 HA -1.15 0.12 0.52 -0.75 4.34 3.08 2ca7A9 ALA 11 HB3 -1.28 -0.00 0.03 -0.04 1.41 0.12 2ca7A9 ASP 12 H -0.36 0.29 0.16 -0.55 8.40 7.95 2ca7A9 ASP 12 HA -0.06 0.24 1.15 -0.75 4.63 5.20 2ca7A9 ASP 12 HB2 -0.06 0.10 -0.13 -0.04 2.71 2.58 2ca7A9 ASP 12 HB3 0.04 -0.09 0.03 -0.04 2.70 2.63 2ca7A9 SER 13 H -0.01 0.14 0.22 -0.55 8.46 8.26 2ca7A9 SER 13 HA 0.10 0.37 0.70 -0.75 4.49 4.90 2ca7A9 SER 13 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 2ca7A9 SER 13 HB3 -0.02 0.11 0.16 -0.04 3.93 4.13 2ca7A9 GLY 14 H -0.08 -0.09 -0.06 -0.55 8.43 7.66 2ca7A9 GLY 14 HA2 -0.25 -0.04 0.56 -0.51 4.01 3.76 2ca7A9 GLY 14 HA3 -0.11 0.29 0.39 -0.51 4.01 4.07 2ca7A9 SER 15 H -0.07 0.19 0.14 -0.55 8.46 8.18 2ca7A9 SER 15 HA -0.06 0.34 1.01 -0.75 4.49 5.03 2ca7A9 SER 15 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.98 2ca7A9 SER 15 HB3 -0.03 0.03 0.21 -0.04 3.93 4.10 2ca7A9 GLY 16 H -0.10 0.04 -0.23 -0.55 8.43 7.59 2ca7A9 GLY 16 HA2 -0.06 -0.21 0.23 -0.51 4.01 3.46 2ca7A9 GLY 16 HA3 -0.04 0.08 0.33 -0.51 4.01 3.87 2ca7A9 THR 17 H -0.02 0.05 0.08 -0.55 8.28 7.83 2ca7A9 THR 17 HA -0.02 0.25 0.69 -0.75 4.39 4.55 2ca7A9 THR 17 HB -0.01 -0.01 0.01 -0.04 4.32 4.26 2ca7A9 THR 17 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2ca7A9 LYS 18 H -0.02 0.07 -0.11 -0.55 8.42 7.81 2ca7A9 LYS 18 HA -0.00 0.09 0.61 -0.75 4.32 4.26 2ca7A9 LYS 18 HB2 0.00 -0.08 -0.03 -0.04 1.87 1.71 2ca7A9 LYS 18 HB3 0.00 0.22 0.11 -0.04 1.79 2.08 2ca7A9 LYS 18 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 2ca7A9 LYS 18 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 2ca7A9 LYS 18 HD2 0.03 0.12 -0.17 -0.04 1.69 1.63 2ca7A9 LYS 18 HD3 0.01 0.03 -0.43 -0.04 1.68 1.25 2ca7A9 LYS 18 HE2 0.02 -0.04 -0.12 -0.04 2.99 2.81 2ca7A9 LYS 18 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2ca7A9 ALA 19 H -0.00 0.15 0.16 -0.55 8.40 8.16 2ca7A9 ALA 19 HA -0.01 0.16 0.90 -0.75 4.34 4.64 2ca7A9 ALA 19 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2ca7A9 GLU 20 H -0.01 0.40 0.20 -0.55 8.60 8.64 2ca7A9 GLU 20 HA -0.00 0.15 0.97 -0.75 4.29 4.65 2ca7A9 GLU 20 HB2 0.03 0.01 -0.23 -0.04 2.09 1.86 2ca7A9 GLU 20 HB3 0.07 0.24 -0.04 -0.04 1.99 2.22 2ca7A9 GLU 20 HG2 0.03 -0.05 -0.16 -0.04 2.34 2.12 2ca7A9 GLU 20 HG3 -0.03 0.02 -0.34 -0.04 2.34 1.95 2ca7A9 LYS 21 H -0.03 0.17 0.15 -0.55 8.42 8.15 2ca7A9 LYS 21 HA -0.07 0.13 0.64 -0.75 4.32 4.27 2ca7A9 LYS 21 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2ca7A9 LYS 21 HB3 -0.02 -0.02 0.24 -0.04 1.79 1.95 2ca7A9 LYS 21 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 2ca7A9 LYS 21 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2ca7A9 LYS 21 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2ca7A9 LYS 21 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2ca7A9 LYS 21 HE2 -0.00 0.00 0.05 -0.04 2.99 3.00 2ca7A9 LYS 21 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2ca7A9 ARG 22 H -0.34 0.57 0.39 -0.55 8.46 8.53 2ca7A9 ARG 22 HA -0.08 0.30 1.19 -0.75 4.34 5.00 2ca7A9 ARG 22 HB2 -0.72 -0.01 -0.03 -0.04 1.90 1.10 2ca7A9 ARG 22 HB3 -0.16 0.02 0.14 -0.04 1.80 1.75 2ca7A9 ARG 22 HG2 -0.14 -0.07 -0.58 -0.04 1.67 0.84 2ca7A9 ARG 22 HG3 -0.27 -0.04 -0.15 -0.04 1.67 1.18 2ca7A9 ARG 22 HD2 -0.07 0.00 -0.10 -0.04 3.22 3.01 2ca7A9 ARG 22 HD3 -0.05 0.15 0.22 -0.04 3.22 3.50 2ca7A9 ILE 23 H 0.20 0.70 0.26 -0.55 8.25 8.86 2ca7A9 ILE 23 HA 0.48 0.18 1.16 -0.75 4.18 5.24 2ca7A9 ILE 23 HB 0.14 0.05 -0.40 -0.04 1.89 1.64 2ca7A9 ILE 23 HG12 0.10 0.17 -0.44 -0.04 1.49 1.27 2ca7A9 ILE 23 HG13 0.06 -0.08 -0.31 -0.04 1.21 0.84 2ca7A9 ILE 23 HG23 0.16 -0.05 -0.50 -0.04 0.93 0.50 2ca7A9 ILE 23 HD13 0.08 -0.01 -0.41 -0.04 0.88 0.50 2ca7A9 TYR 24 H 0.36 0.90 0.34 -0.55 8.29 9.35 2ca7A9 TYR 24 HA 0.44 0.08 0.78 -0.75 4.56 5.10 2ca7A9 TYR 24 HB2 -0.10 0.12 -0.09 -0.04 3.06 2.94 2ca7A9 TYR 24 HB3 -0.60 0.03 -0.19 -0.04 2.98 2.18 2ca7A9 TYR 24 HD2 0.10 0.12 -0.31 -0.04 7.15 7.02 2ca7A9 TYR 24 HE2 0.02 0.03 -0.20 -0.04 6.85 6.66 2ca7A9 TYR 25 H 0.48 0.19 0.02 -0.55 8.29 8.42 2ca7A9 TYR 25 HA -0.14 0.05 0.57 -0.75 4.56 4.28 2ca7A9 TYR 25 HB2 0.01 -0.04 -0.03 -0.04 3.06 2.96 2ca7A9 TYR 25 HB3 0.11 0.03 0.08 -0.04 2.98 3.16 2ca7A9 TYR 25 HD2 -0.06 -0.05 -0.27 -0.04 7.15 6.73 2ca7A9 TYR 25 HE2 -0.07 0.06 -0.21 -0.04 6.85 6.59 2ca7A9 ASN 26 H -0.54 0.42 0.20 -0.55 8.53 8.07 2ca7A9 ASN 26 HA -0.02 0.00 0.73 -0.75 4.76 4.72 2ca7A9 ASN 26 HB2 -0.40 0.02 0.12 -0.04 2.88 2.57 2ca7A9 ASN 26 HB3 -0.32 0.20 0.24 -0.04 2.79 2.87 2ca7A9 ASN 26 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 2ca7A9 ASN 26 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2ca7A9 SER 27 H -0.03 0.22 0.16 -0.55 8.46 8.26 2ca7A9 SER 27 HA -0.31 0.15 0.08 -0.75 4.49 3.65 2ca7A9 SER 27 HB2 0.04 -0.07 0.08 -0.04 3.95 3.96 2ca7A9 SER 27 HB3 0.11 0.07 0.05 -0.04 3.93 4.12 2ca7A9 ALA 28 H -0.06 0.04 -0.09 -0.55 8.40 7.74 2ca7A9 ALA 28 HA -0.03 0.19 0.33 -0.75 4.34 4.08 2ca7A9 ALA 28 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2ca7A9 ARG 29 H -0.12 -0.03 -0.30 -0.55 8.46 7.45 2ca7A9 ARG 29 HA -0.07 0.16 0.45 -0.75 4.34 4.13 2ca7A9 ARG 29 HB2 -0.15 0.02 0.04 -0.04 1.90 1.76 2ca7A9 ARG 29 HB3 -0.09 0.03 0.05 -0.04 1.80 1.74 2ca7A9 ARG 29 HG2 -0.05 -0.09 -0.01 -0.04 1.67 1.48 2ca7A9 ARG 29 HG3 -0.05 0.01 -0.01 -0.04 1.67 1.58 2ca7A9 ARG 29 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.17 2ca7A9 ARG 29 HD3 -0.04 0.02 -0.14 -0.04 3.22 3.01 2ca7A9 LYS 30 H -0.21 0.08 -0.93 -0.55 8.42 6.80 2ca7A9 LYS 30 HA -0.41 0.11 0.18 -0.75 4.32 3.45 2ca7A9 LYS 30 HB2 -0.02 0.08 -0.03 -0.04 1.87 1.86 2ca7A9 LYS 30 HB3 -0.05 0.11 0.11 -0.04 1.79 1.92 2ca7A9 LYS 30 HG2 0.03 -0.06 0.18 -0.04 1.46 1.56 2ca7A9 LYS 30 HG3 0.18 0.03 0.06 -0.04 1.46 1.68 2ca7A9 LYS 30 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2ca7A9 LYS 30 HD3 0.02 -0.03 0.06 -0.04 1.68 1.70 2ca7A9 LYS 30 HE2 0.07 0.04 0.04 -0.04 2.99 3.10 2ca7A9 LYS 30 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 2ca7A9 GLN 31 H -0.39 0.25 -0.32 -0.55 8.47 7.48 2ca7A9 GLN 31 HA -0.12 0.10 0.73 -0.75 4.36 4.32 2ca7A9 GLN 31 HB2 -0.15 -0.10 -0.10 -0.04 2.15 1.76 2ca7A9 GLN 31 HB3 -0.10 -0.00 -0.06 -0.04 2.02 1.81 2ca7A9 GLN 31 HG2 -0.07 0.03 -0.11 -0.04 2.40 2.21 2ca7A9 GLN 31 HG3 -0.10 0.34 -0.46 -0.04 2.39 2.13 2ca7A9 GLN 31 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2ca7A9 GLN 31 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.55 2ca7A9 CYS 32 H -0.09 0.16 0.12 -0.55 8.50 8.14 2ca7A9 CYS 32 HA -0.19 0.07 0.63 -0.75 4.58 4.33 2ca7A9 CYS 32 HB2 -0.06 -0.02 0.11 -0.04 2.97 2.96 2ca7A9 CYS 32 HB3 -0.06 -0.01 -0.08 -0.04 2.97 2.78 2ca7A9 LEU 33 H -0.39 0.75 0.42 -0.55 8.37 8.60 2ca7A9 LEU 33 HA -0.06 0.09 0.87 -0.75 4.35 4.50 2ca7A9 LEU 33 HB2 -0.59 -0.04 0.04 -0.04 1.64 1.01 2ca7A9 LEU 33 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 2ca7A9 LEU 33 HG -0.23 0.06 -0.39 -0.04 1.64 1.03 2ca7A9 LEU 33 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2ca7A9 LEU 33 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.77 2ca7A9 ARG 34 H 0.07 0.13 0.19 -0.55 8.46 8.30 2ca7A9 ARG 34 HA 0.24 0.21 0.85 -0.75 4.34 4.88 2ca7A9 ARG 34 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 2ca7A9 ARG 34 HB3 0.09 -0.03 0.12 -0.04 1.80 1.94 2ca7A9 ARG 34 HG2 0.05 0.19 0.02 -0.04 1.67 1.89 2ca7A9 ARG 34 HG3 0.04 -0.06 -0.03 -0.04 1.67 1.58 2ca7A9 ARG 34 HD2 0.08 0.12 -0.37 -0.04 3.22 3.01 2ca7A9 ARG 34 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 2ca7A9 PHE 35 H 0.21 0.85 0.39 -0.55 8.34 9.23 2ca7A9 PHE 35 HA 0.11 0.10 0.60 -0.75 4.62 4.69 2ca7A9 PHE 35 HB2 -0.02 -0.01 -0.01 -0.04 3.15 3.06 2ca7A9 PHE 35 HB3 0.16 0.01 -0.23 -0.04 3.06 2.96 2ca7A9 PHE 35 HD2 0.22 0.04 -0.35 -0.04 7.28 7.15 2ca7A9 PHE 35 HE2 0.24 0.17 -0.30 -0.04 7.38 7.45 2ca7A9 PHE 35 HZ 0.08 0.09 0.04 -0.04 7.32 7.49 2ca7A9 ASP 36 H 0.15 0.16 0.10 -0.55 8.40 8.26 2ca7A9 ASP 36 HA -0.12 0.27 1.13 -0.75 4.63 5.16 2ca7A9 ASP 36 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 2ca7A9 ASP 36 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.67 2ca7A9 TYR 37 H -0.14 0.61 0.35 -0.55 8.29 8.55 2ca7A9 TYR 37 HA -0.00 0.24 1.02 -0.75 4.56 5.07 2ca7A9 TYR 37 HB2 -0.46 -0.00 -0.05 -0.04 3.06 2.50 2ca7A9 TYR 37 HB3 -0.19 -0.02 -0.02 -0.04 2.98 2.71 2ca7A9 TYR 37 HD2 0.15 0.10 -0.15 -0.04 7.15 7.21 2ca7A9 TYR 37 HE2 0.04 -0.06 -0.04 -0.04 6.85 6.76 2ca7A9 THR 38 H -0.44 0.58 0.26 -0.55 8.28 8.13 2ca7A9 THR 38 HA -0.04 0.25 0.70 -0.75 4.39 4.54 2ca7A9 THR 38 HB -0.07 -0.10 -0.17 -0.04 4.32 3.95 2ca7A9 THR 38 HG23 -0.06 0.06 -0.15 -0.04 1.22 1.02 2ca7A9 GLY 39 H -0.30 0.05 0.08 -0.55 8.43 7.72 2ca7A9 GLY 39 HA2 0.06 0.24 0.60 -0.51 4.01 4.40 2ca7A9 GLY 39 HA3 0.22 0.01 0.12 -0.51 4.01 3.85 2ca7A9 GLN 40 H -0.10 0.22 0.06 -0.55 8.47 8.10 2ca7A9 GLN 40 HA 0.00 0.22 0.54 -0.75 4.36 4.37 2ca7A9 GLN 40 HB2 -0.01 0.07 -0.02 -0.04 2.15 2.15 2ca7A9 GLN 40 HB3 -0.04 -0.09 0.13 -0.04 2.02 1.98 2ca7A9 GLN 40 HG2 -0.01 0.05 0.07 -0.04 2.40 2.47 2ca7A9 GLN 40 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2ca7A9 GLN 40 HE21 -0.02 0.05 -0.15 -0.04 6.97 6.80 2ca7A9 GLN 40 HE22 -0.02 0.01 -0.14 -0.04 7.69 7.49 2ca7A9 GLY 41 H -0.00 0.18 0.05 -0.55 8.43 8.12 2ca7A9 GLY 41 HA2 -0.05 0.09 0.23 -0.51 4.01 3.78 2ca7A9 GLY 41 HA3 -0.02 0.10 0.30 -0.51 4.01 3.89 2ca7A9 GLY 42 H 0.02 0.04 -0.02 -0.55 8.43 7.93 2ca7A9 GLY 42 HA2 -0.12 0.02 0.20 -0.51 4.01 3.60 2ca7A9 GLY 42 HA3 -0.11 0.13 0.58 -0.51 4.01 4.10 2ca7A9 ASN 43 H 0.35 0.31 0.12 -0.55 8.53 8.76 2ca7A9 ASN 43 HA 0.06 0.12 0.68 -0.75 4.76 4.86 2ca7A9 ASN 43 HB2 0.02 0.02 -0.08 -0.04 2.88 2.80 2ca7A9 ASN 43 HB3 0.07 0.08 0.04 -0.04 2.79 2.94 2ca7A9 ASN 43 HD21 -0.06 0.20 -0.02 -0.04 7.03 7.11 2ca7A9 ASN 43 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.67 2ca7A9 GLU 44 H 0.01 0.16 0.13 -0.55 8.60 8.36 2ca7A9 GLU 44 HA -0.02 0.09 0.26 -0.75 4.29 3.87 2ca7A9 GLU 44 HB2 -0.03 0.03 0.06 -0.04 2.09 2.10 2ca7A9 GLU 44 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 2ca7A9 GLU 44 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 2ca7A9 GLU 44 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2ca7A9 ASN 45 H -0.03 0.04 -0.24 -0.55 8.53 7.76 2ca7A9 ASN 45 HA -0.26 0.05 0.72 -0.75 4.76 4.52 2ca7A9 ASN 45 HB2 -0.04 0.12 0.17 -0.04 2.88 3.09 2ca7A9 ASN 45 HB3 -0.08 0.06 0.13 -0.04 2.79 2.86 2ca7A9 ASN 45 HD21 0.03 0.44 -0.06 -0.04 7.03 7.40 2ca7A9 ASN 45 HD22 0.28 -0.22 -0.01 -0.04 7.74 7.75 2ca7A9 ASN 46 H -0.32 0.39 0.04 -0.55 8.53 8.09 2ca7A9 ASN 46 HA 0.22 0.12 0.59 -0.75 4.76 4.94 2ca7A9 ASN 46 HB2 -0.18 0.11 -0.21 -0.04 2.88 2.56 2ca7A9 ASN 46 HB3 -0.20 0.01 0.08 -0.04 2.79 2.64 2ca7A9 ASN 46 HD21 -1.11 0.01 -0.08 -0.04 7.03 5.81 2ca7A9 ASN 46 HD22 -0.83 -0.03 -0.10 -0.04 7.74 6.73 2ca7A9 PHE 47 H 0.24 0.58 0.19 -0.55 8.34 8.80 2ca7A9 PHE 47 HA 0.04 0.15 1.02 -0.75 4.62 5.07 2ca7A9 PHE 47 HB2 0.11 0.17 0.01 -0.04 3.15 3.40 2ca7A9 PHE 47 HB3 0.05 -0.05 0.08 -0.04 3.06 3.10 2ca7A9 PHE 47 HD2 0.07 0.01 -0.05 -0.04 7.28 7.27 2ca7A9 PHE 47 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 2ca7A9 PHE 47 HZ -0.03 0.04 -0.07 -0.04 7.32 7.22 2ca7A9 ARG 48 H 0.16 0.14 0.18 -0.55 8.46 8.38 2ca7A9 ARG 48 HA 0.05 0.21 0.83 -0.75 4.34 4.66 2ca7A9 ARG 48 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 2ca7A9 ARG 48 HB3 0.05 -0.03 0.08 -0.04 1.80 1.86 2ca7A9 ARG 48 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 2ca7A9 ARG 48 HG3 0.00 0.05 0.10 -0.04 1.67 1.79 2ca7A9 ARG 48 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2ca7A9 ARG 48 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2ca7A9 ARG 49 H 0.16 0.15 0.07 -0.55 8.46 8.28 2ca7A9 ARG 49 HA 0.07 0.28 0.76 -0.75 4.34 4.70 2ca7A9 ARG 49 HB2 0.07 0.15 -0.15 -0.04 1.90 1.93 2ca7A9 ARG 49 HB3 0.09 -0.08 0.06 -0.04 1.80 1.83 2ca7A9 ARG 49 HG2 0.09 0.08 0.00 -0.04 1.67 1.80 2ca7A9 ARG 49 HG3 0.09 -0.28 0.01 -0.04 1.67 1.46 2ca7A9 ARG 49 HD2 0.05 0.01 0.16 -0.04 3.22 3.39 2ca7A9 ARG 49 HD3 0.05 0.10 0.05 -0.04 3.22 3.37 2ca7A9 THR 50 H 0.06 0.26 0.08 -0.55 8.28 8.13 2ca7A9 THR 50 HA -0.01 0.11 0.27 -0.75 4.39 4.01 2ca7A9 THR 50 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 2ca7A9 THR 50 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 2ca7A9 TYR 51 H 0.13 0.12 -0.09 -0.55 8.29 7.89 2ca7A9 TYR 51 HA -0.04 0.11 0.53 -0.75 4.56 4.41 2ca7A9 TYR 51 HB2 0.00 0.04 0.07 -0.04 3.06 3.14 2ca7A9 TYR 51 HB3 0.00 -0.01 0.01 -0.04 2.98 2.94 2ca7A9 TYR 51 HD2 0.03 0.00 -0.06 -0.04 7.15 7.08 2ca7A9 TYR 51 HE2 0.15 0.05 -0.03 -0.04 6.85 6.98 2ca7A9 ASP 52 H 0.02 0.03 -0.43 -0.55 8.40 7.47 2ca7A9 ASP 52 HA -0.17 0.10 0.51 -0.75 4.63 4.32 2ca7A9 ASP 52 HB2 0.08 0.11 0.17 -0.04 2.71 3.03 2ca7A9 ASP 52 HB3 0.17 0.05 0.03 -0.04 2.70 2.91 2ca7A9 CYS 53 H -0.43 0.21 -0.29 -0.55 8.50 7.44 2ca7A9 CYS 53 HA -1.78 0.07 0.37 -0.75 4.58 2.48 2ca7A9 CYS 53 HB2 -0.68 -0.01 -0.13 -0.04 2.97 2.11 2ca7A9 CYS 53 HB3 -0.29 0.17 0.09 -0.04 2.97 2.90 2ca7A9 GLN 54 H -0.30 0.47 -0.06 -0.55 8.47 8.04 2ca7A9 GLN 54 HA -0.18 0.03 0.22 -0.75 4.36 3.67 2ca7A9 GLN 54 HB2 -0.08 0.01 0.08 -0.04 2.15 2.11 2ca7A9 GLN 54 HB3 -0.15 -0.02 0.22 -0.04 2.02 2.02 2ca7A9 GLN 54 HG2 -0.25 -0.06 -0.22 -0.04 2.40 1.82 2ca7A9 GLN 54 HG3 -0.13 0.04 0.01 -0.04 2.39 2.27 2ca7A9 GLN 54 HE21 0.19 -0.00 -0.03 -0.04 6.97 7.09 2ca7A9 GLN 54 HE22 0.14 0.02 -0.05 -0.04 7.69 7.75 2ca7A9 ARG 55 H -0.46 0.00 0.14 -0.55 8.46 7.58 2ca7A9 ARG 55 HB2 -1.27 0.01 0.13 -0.04 1.90 0.74 2ca7A9 ARG 55 HB3 -0.39 0.01 0.20 -0.04 1.80 1.58 2ca7A9 ARG 55 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.51 2ca7A9 ARG 55 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2ca7A9 ARG 55 HD2 -0.15 -0.05 -0.02 -0.04 3.22 2.96 2ca7A9 ARG 55 HD3 -0.12 0.00 0.01 -0.04 3.22 3.06 2ca7A9 ARG 55 HA -0.08 0.02 0.19 -0.75 4.34 3.72 2ca7A9 THR 56 H -0.30 0.43 -0.18 -0.55 8.28 7.69 2ca7A9 THR 56 HA -0.09 0.04 0.08 -0.75 4.39 3.67 2ca7A9 THR 56 HB -0.07 -0.04 0.14 -0.04 4.32 4.31 2ca7A9 THR 56 HG23 -0.13 0.07 0.06 -0.04 1.22 1.18 2ca7A9 CYS 57 H -0.35 0.43 -0.28 -0.55 8.50 7.75 2ca7A9 CYS 57 HA -0.31 0.17 0.96 -0.75 4.58 4.65 2ca7A9 CYS 57 HB2 -1.07 0.03 -0.05 -0.04 2.97 1.85 2ca7A9 CYS 57 HB3 -1.35 0.02 0.05 -0.04 2.97 1.64 2ca7A9 LEU 58 H -0.32 0.43 -0.08 -0.55 8.37 7.86 2ca7A9 LEU 58 HA -0.14 0.21 0.88 -0.75 4.35 4.54 2ca7A9 LEU 58 HB2 -0.18 -0.05 0.03 -0.04 1.64 1.40 2ca7A9 LEU 58 HB3 -0.56 0.10 0.15 -0.04 1.64 1.29 2ca7A9 LEU 58 HG -0.19 -0.05 0.03 -0.04 1.64 1.39 2ca7A9 LEU 58 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.44 2ca7A9 LEU 58 HD23 -0.05 0.01 0.11 -0.04 0.89 0.92 2ca7A9 TYR 59 H -0.18 0.52 0.02 -0.55 8.29 8.10 2ca7A9 TYR 59 HA -0.03 0.08 0.62 -0.75 4.56 4.48 2ca7A9 TYR 59 HB2 -0.06 0.10 0.23 -0.04 3.06 3.29 2ca7A9 TYR 59 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.00 2ca7A9 TYR 59 HD2 -0.06 0.01 0.03 -0.04 7.15 7.09 2ca7A9 TYR 59 HE2 0.07 -0.04 -0.04 -0.04 6.85 6.80 2ca7A9 THR 60 H 0.04 0.26 0.03 -0.55 8.28 8.06 2ca7A9 THR 60 HA 0.02 0.18 0.67 -0.75 4.39 4.51 2ca7A9 THR 60 HB -0.03 0.09 -0.32 -0.04 4.32 4.02 2ca7A9 THR 60 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.02