============================================================================= 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 2.962 1.593 4.141 -99.200 -91.000 TYR 25 0.840 0.996 -6.633 3.500 -99.200 -91.000 PHE 35 1.000 1.437 5.511 1.265 -99.200 -91.000 TYR 37 0.840 1.692 9.210 -4.365 -99.200 -91.000 PHE 47 1.000 -2.069 -1.380 -2.473 -99.200 -91.000 TYR 51 0.840 -11.703 -6.711 -0.182 -99.200 -91.000 TYR 59 0.840 -4.797 -11.575 -5.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ca7A13 LYS 1 HA -0.01 -0.06 0.21 -0.75 4.32 3.70 2ca7A13 LYS 1 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 2ca7A13 LYS 1 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 2ca7A13 LYS 1 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2ca7A13 LYS 1 HG3 -0.00 0.07 -0.30 -0.04 1.46 1.19 2ca7A13 LYS 1 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2ca7A13 LYS 1 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2ca7A13 LYS 1 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.96 2ca7A13 LYS 1 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 2ca7A13 ASP 2 H -0.00 0.05 -0.04 -0.55 8.40 7.86 2ca7A13 ASP 2 HA 0.01 0.28 1.09 -0.75 4.63 5.26 2ca7A13 ASP 2 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 2ca7A13 ASP 2 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 2ca7A13 ARG 3 H 0.00 -0.02 0.14 -0.55 8.46 8.03 2ca7A13 ARG 3 HA 0.02 0.34 0.50 -0.75 4.34 4.45 2ca7A13 ARG 3 HB2 -0.07 0.03 0.06 -0.04 1.90 1.88 2ca7A13 ARG 3 HB3 -0.04 0.01 0.04 -0.04 1.80 1.77 2ca7A13 ARG 3 HG2 0.01 -0.11 0.06 -0.04 1.67 1.58 2ca7A13 ARG 3 HG3 0.00 0.03 -0.22 -0.04 1.67 1.44 2ca7A13 ARG 3 HD2 -0.03 0.05 -0.10 -0.04 3.22 3.10 2ca7A13 ARG 3 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2ca7A13 PRO 4 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2ca7A13 PRO 4 HB2 0.03 -0.16 -0.03 -0.04 2.28 2.09 2ca7A13 PRO 4 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2ca7A13 PRO 4 HG2 0.08 -0.00 0.11 -0.04 2.03 2.18 2ca7A13 PRO 4 HG3 0.00 0.07 0.16 -0.04 2.03 2.22 2ca7A13 PRO 4 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2ca7A13 PRO 4 HD3 0.07 0.32 0.35 -0.04 3.65 4.35 2ca7A13 SER 5 H 0.00 0.18 0.20 -0.55 8.46 8.29 2ca7A13 SER 5 HA 0.02 0.17 0.46 -0.75 4.49 4.39 2ca7A13 SER 5 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 2ca7A13 SER 5 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2ca7A13 LEU 6 H 0.01 0.10 -0.00 -0.55 8.37 7.93 2ca7A13 LEU 6 HA 0.02 0.05 0.53 -0.75 4.35 4.19 2ca7A13 LEU 6 HB2 0.04 0.02 -0.02 -0.04 1.64 1.65 2ca7A13 LEU 6 HB3 0.02 0.04 -0.00 -0.04 1.64 1.65 2ca7A13 LEU 6 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2ca7A13 LEU 6 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2ca7A13 LEU 6 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2ca7A13 CYS 7 H 0.04 0.41 -0.75 -0.55 8.50 7.66 2ca7A13 CYS 7 HA 0.15 0.02 0.51 -0.75 4.58 4.51 2ca7A13 CYS 7 HB2 -0.01 -0.10 -0.07 -0.04 2.97 2.76 2ca7A13 CYS 7 HB3 -0.01 0.34 -0.00 -0.04 2.97 3.25 2ca7A13 ASP 8 H 0.05 0.39 -0.13 -0.55 8.40 8.17 2ca7A13 ASP 8 HA 0.10 0.05 0.37 -0.75 4.63 4.40 2ca7A13 ASP 8 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 2ca7A13 ASP 8 HB3 0.03 0.07 0.16 -0.04 2.70 2.93 2ca7A13 LEU 9 H 0.05 0.15 -0.17 -0.55 8.37 7.85 2ca7A13 LEU 9 HA 0.03 0.16 0.86 -0.75 4.35 4.65 2ca7A13 LEU 9 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2ca7A13 LEU 9 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2ca7A13 LEU 9 HG -0.02 0.10 -0.17 -0.04 1.64 1.52 2ca7A13 LEU 9 HD13 -0.02 -0.05 -0.00 -0.04 0.93 0.82 2ca7A13 LEU 9 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2ca7A13 PRO 10 HA 0.08 0.22 0.29 -0.51 4.44 4.52 2ca7A13 PRO 10 HB2 -0.12 0.11 -0.08 -0.04 2.28 2.15 2ca7A13 PRO 10 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 2ca7A13 PRO 10 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 2ca7A13 PRO 10 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2ca7A13 PRO 10 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 2ca7A13 PRO 10 HD3 0.01 0.18 0.29 -0.04 3.65 4.09 2ca7A13 ALA 11 H -0.41 0.10 0.10 -0.55 8.40 7.64 2ca7A13 ALA 11 HA -0.36 0.16 1.08 -0.75 4.34 4.47 2ca7A13 ALA 11 HB3 -1.24 0.02 0.03 -0.04 1.41 0.19 2ca7A13 ASP 12 H -0.27 0.25 0.22 -0.55 8.40 8.05 2ca7A13 ASP 12 HA -0.09 0.14 0.65 -0.75 4.63 4.58 2ca7A13 ASP 12 HB2 -0.05 0.10 0.02 -0.04 2.71 2.74 2ca7A13 ASP 12 HB3 0.03 -0.13 0.07 -0.04 2.70 2.64 2ca7A13 SER 13 H 0.04 0.15 0.22 -0.55 8.46 8.32 2ca7A13 SER 13 HA 0.30 0.39 0.65 -0.75 4.49 5.07 2ca7A13 SER 13 HB2 0.05 0.04 0.18 -0.04 3.95 4.18 2ca7A13 SER 13 HB3 0.07 0.02 0.18 -0.04 3.93 4.15 2ca7A13 GLY 14 H 0.08 -0.06 -0.15 -0.55 8.43 7.75 2ca7A13 GLY 14 HA2 -0.04 -0.11 0.55 -0.51 4.01 3.91 2ca7A13 GLY 14 HA3 0.03 0.40 0.27 -0.51 4.01 4.20 2ca7A13 SER 15 H -0.03 0.26 0.18 -0.55 8.46 8.33 2ca7A13 SER 15 HA -0.03 0.32 0.92 -0.75 4.49 4.95 2ca7A13 SER 15 HB2 -0.02 0.01 0.21 -0.04 3.95 4.12 2ca7A13 SER 15 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 2ca7A13 GLY 16 H -0.10 0.03 -0.17 -0.55 8.43 7.64 2ca7A13 GLY 16 HA2 -0.13 -0.14 0.10 -0.51 4.01 3.32 2ca7A13 GLY 16 HA3 -0.07 0.07 0.27 -0.51 4.01 3.77 2ca7A13 THR 17 H -0.06 0.06 0.07 -0.55 8.28 7.81 2ca7A13 THR 17 HA -0.04 0.19 0.58 -0.75 4.39 4.37 2ca7A13 THR 17 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 2ca7A13 THR 17 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 2ca7A13 LYS 18 H -0.08 0.16 -0.06 -0.55 8.42 7.88 2ca7A13 LYS 18 HA -0.04 0.08 0.58 -0.75 4.32 4.19 2ca7A13 LYS 18 HB2 -0.04 -0.09 0.04 -0.04 1.87 1.73 2ca7A13 LYS 18 HB3 -0.08 0.29 0.09 -0.04 1.79 2.06 2ca7A13 LYS 18 HG2 -0.04 0.10 0.02 -0.04 1.46 1.49 2ca7A13 LYS 18 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.42 2ca7A13 LYS 18 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 2ca7A13 LYS 18 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.53 2ca7A13 LYS 18 HE2 -0.02 0.19 0.03 -0.04 2.99 3.15 2ca7A13 LYS 18 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2ca7A13 ALA 19 H -0.04 0.17 0.18 -0.55 8.40 8.17 2ca7A13 ALA 19 HA -0.06 0.17 0.85 -0.75 4.34 4.56 2ca7A13 ALA 19 HB3 -0.03 0.00 0.03 -0.04 1.41 1.38 2ca7A13 GLU 20 H -0.07 0.25 0.09 -0.55 8.60 8.33 2ca7A13 GLU 20 HA -0.03 0.10 0.84 -0.75 4.29 4.45 2ca7A13 GLU 20 HB2 -0.03 0.01 -0.29 -0.04 2.09 1.73 2ca7A13 GLU 20 HB3 -0.04 0.37 0.07 -0.04 1.99 2.35 2ca7A13 GLU 20 HG2 0.06 -0.05 -0.14 -0.04 2.34 2.18 2ca7A13 GLU 20 HG3 0.00 0.04 -0.25 -0.04 2.34 2.08 2ca7A13 LYS 21 H -0.03 0.16 0.15 -0.55 8.42 8.14 2ca7A13 LYS 21 HA -0.08 0.15 0.57 -0.75 4.32 4.21 2ca7A13 LYS 21 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2ca7A13 LYS 21 HB3 -0.01 -0.02 0.25 -0.04 1.79 1.97 2ca7A13 LYS 21 HG2 0.01 0.05 -0.19 -0.04 1.46 1.28 2ca7A13 LYS 21 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 2ca7A13 LYS 21 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2ca7A13 LYS 21 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2ca7A13 LYS 21 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2ca7A13 LYS 21 HE3 0.00 -0.01 0.03 -0.04 2.99 2.96 2ca7A13 ARG 22 H -0.34 0.56 0.44 -0.55 8.46 8.57 2ca7A13 ARG 22 HA -0.02 0.36 1.37 -0.75 4.34 5.30 2ca7A13 ARG 22 HB2 -0.82 -0.04 -0.04 -0.04 1.90 0.96 2ca7A13 ARG 22 HB3 0.00 0.03 0.13 -0.04 1.80 1.93 2ca7A13 ARG 22 HG2 -0.08 -0.05 -0.50 -0.04 1.67 1.01 2ca7A13 ARG 22 HG3 -0.06 -0.06 -0.15 -0.04 1.67 1.36 2ca7A13 ARG 22 HD2 0.03 0.03 -0.23 -0.04 3.22 3.01 2ca7A13 ARG 22 HD3 0.01 0.19 0.07 -0.04 3.22 3.45 2ca7A13 ILE 23 H 0.30 0.63 0.29 -0.55 8.25 8.92 2ca7A13 ILE 23 HA 0.48 0.22 1.12 -0.75 4.18 5.26 2ca7A13 ILE 23 HB 0.16 0.00 -0.36 -0.04 1.89 1.65 2ca7A13 ILE 23 HG12 0.12 -0.02 -0.30 -0.04 1.49 1.26 2ca7A13 ILE 23 HG13 0.11 0.03 -0.58 -0.04 1.21 0.73 2ca7A13 ILE 23 HG23 0.20 -0.01 -0.36 -0.04 0.93 0.72 2ca7A13 ILE 23 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.67 2ca7A13 TYR 24 H 0.24 0.88 0.35 -0.55 8.29 9.21 2ca7A13 TYR 24 HA 0.51 0.09 0.75 -0.75 4.56 5.15 2ca7A13 TYR 24 HB2 -0.09 0.06 -0.03 -0.04 3.06 2.97 2ca7A13 TYR 24 HB3 -0.47 0.02 -0.24 -0.04 2.98 2.25 2ca7A13 TYR 24 HD2 0.03 0.10 -0.26 -0.04 7.15 6.97 2ca7A13 TYR 24 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 2ca7A13 TYR 25 H 0.46 0.20 0.05 -0.55 8.29 8.45 2ca7A13 TYR 25 HA -0.13 0.02 0.43 -0.75 4.56 4.13 2ca7A13 TYR 25 HB2 -0.03 -0.06 0.02 -0.04 3.06 2.94 2ca7A13 TYR 25 HB3 0.09 0.10 0.15 -0.04 2.98 3.28 2ca7A13 TYR 25 HD2 -0.04 0.01 -0.20 -0.04 7.15 6.88 2ca7A13 TYR 25 HE2 -0.04 0.01 -0.19 -0.04 6.85 6.59 2ca7A13 ASN 26 H -0.55 0.34 0.31 -0.55 8.53 8.09 2ca7A13 ASN 26 HA -0.02 -0.06 0.77 -0.75 4.76 4.68 2ca7A13 ASN 26 HB2 -0.46 -0.03 0.16 -0.04 2.88 2.51 2ca7A13 ASN 26 HB3 -0.31 0.30 0.22 -0.04 2.79 2.96 2ca7A13 ASN 26 HD21 0.22 0.05 0.05 -0.04 7.03 7.31 2ca7A13 ASN 26 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 2ca7A13 SER 27 H 0.00 0.08 0.18 -0.55 8.46 8.17 2ca7A13 SER 27 HA -0.14 0.21 -0.01 -0.75 4.49 3.80 2ca7A13 SER 27 HB2 0.12 0.20 0.00 -0.04 3.95 4.23 2ca7A13 SER 27 HB3 0.04 -0.12 0.11 -0.04 3.93 3.93 2ca7A13 ALA 28 H -0.04 0.01 -0.01 -0.55 8.40 7.82 2ca7A13 ALA 28 HA -0.02 0.13 0.36 -0.75 4.34 4.06 2ca7A13 ALA 28 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2ca7A13 ARG 29 H -0.11 -0.02 -0.28 -0.55 8.46 7.51 2ca7A13 ARG 29 HA -0.06 0.13 0.63 -0.75 4.34 4.29 2ca7A13 ARG 29 HB2 -0.13 0.01 0.04 -0.04 1.90 1.79 2ca7A13 ARG 29 HB3 -0.09 0.02 0.07 -0.04 1.80 1.76 2ca7A13 ARG 29 HG2 -0.05 -0.02 -0.00 -0.04 1.67 1.56 2ca7A13 ARG 29 HG3 -0.04 0.03 -0.01 -0.04 1.67 1.61 2ca7A13 ARG 29 HD2 -0.04 -0.16 -0.16 -0.04 3.22 2.81 2ca7A13 ARG 29 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2ca7A13 LYS 30 H -0.18 -0.02 -0.89 -0.55 8.42 6.78 2ca7A13 LYS 30 HA -0.30 0.01 0.22 -0.75 4.32 3.49 2ca7A13 LYS 30 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.76 2ca7A13 LYS 30 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.74 2ca7A13 LYS 30 HG2 0.08 -0.04 0.16 -0.04 1.46 1.61 2ca7A13 LYS 30 HG3 0.19 0.01 0.06 -0.04 1.46 1.68 2ca7A13 LYS 30 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 2ca7A13 LYS 30 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 2ca7A13 LYS 30 HE2 0.01 -0.07 0.00 -0.04 2.99 2.90 2ca7A13 LYS 30 HE3 0.00 0.07 -0.01 -0.04 2.99 3.01 2ca7A13 GLN 31 HA -0.11 0.06 0.64 -0.75 4.36 4.19 2ca7A13 GLN 31 HB2 -0.14 -0.09 -0.14 -0.04 2.15 1.74 2ca7A13 GLN 31 HB3 -0.10 -0.02 -0.08 -0.04 2.02 1.78 2ca7A13 GLN 31 HG2 -0.08 0.27 -0.44 -0.04 2.40 2.11 2ca7A13 GLN 31 HG3 -0.06 -0.08 -0.08 -0.04 2.39 2.14 2ca7A13 GLN 31 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 2ca7A13 GLN 31 HE22 -0.01 -0.08 0.03 -0.04 7.69 7.60 2ca7A13 CYS 32 H -0.07 0.13 0.12 -0.55 8.50 8.13 2ca7A13 CYS 32 HA -0.22 -0.02 0.46 -0.75 4.58 4.04 2ca7A13 CYS 32 HB2 0.06 0.04 -0.05 -0.04 2.97 2.97 2ca7A13 CYS 32 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.91 2ca7A13 LEU 33 H -0.44 0.85 0.50 -0.55 8.37 8.74 2ca7A13 LEU 33 HA -0.07 0.08 0.83 -0.75 4.35 4.43 2ca7A13 LEU 33 HB2 -0.27 0.07 -0.08 -0.04 1.64 1.32 2ca7A13 LEU 33 HB3 -0.62 -0.03 0.07 -0.04 1.64 1.02 2ca7A13 LEU 33 HG 0.08 0.20 0.06 -0.04 1.64 1.93 2ca7A13 LEU 33 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 2ca7A13 LEU 33 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2ca7A13 ARG 34 H 0.07 0.12 0.20 -0.55 8.46 8.30 2ca7A13 ARG 34 HA 0.26 0.20 0.85 -0.75 4.34 4.91 2ca7A13 ARG 34 HB2 0.08 -0.04 0.09 -0.04 1.90 1.99 2ca7A13 ARG 34 HB3 0.09 -0.04 0.14 -0.04 1.80 1.94 2ca7A13 ARG 34 HG2 0.06 0.18 0.06 -0.04 1.67 1.92 2ca7A13 ARG 34 HG3 0.05 -0.06 -0.02 -0.04 1.67 1.60 2ca7A13 ARG 34 HD2 0.08 -0.06 -0.20 -0.04 3.22 2.99 2ca7A13 ARG 34 HD3 0.06 0.13 -0.27 -0.04 3.22 3.11 2ca7A13 PHE 35 H 0.25 0.79 0.39 -0.55 8.34 9.22 2ca7A13 PHE 35 HA 0.11 0.08 0.56 -0.75 4.62 4.63 2ca7A13 PHE 35 HB2 0.01 -0.02 -0.00 -0.04 3.15 3.10 2ca7A13 PHE 35 HB3 0.24 0.05 -0.28 -0.04 3.06 3.02 2ca7A13 PHE 35 HD2 0.19 0.08 -0.38 -0.04 7.28 7.13 2ca7A13 PHE 35 HE2 0.13 0.10 -0.30 -0.04 7.38 7.26 2ca7A13 PHE 35 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.17 2ca7A13 ASP 36 H 0.14 0.17 0.13 -0.55 8.40 8.28 2ca7A13 ASP 36 HA -0.21 0.36 1.24 -0.75 4.63 5.27 2ca7A13 ASP 36 HB2 0.01 -0.03 0.13 -0.04 2.71 2.79 2ca7A13 ASP 36 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.58 2ca7A13 TYR 37 H -0.27 0.57 0.25 -0.55 8.29 8.29 2ca7A13 TYR 37 HA 0.00 0.27 0.95 -0.75 4.56 5.03 2ca7A13 TYR 37 HB2 -0.24 0.03 -0.02 -0.04 3.06 2.79 2ca7A13 TYR 37 HB3 -0.22 0.01 0.02 -0.04 2.98 2.75 2ca7A13 TYR 37 HD2 0.05 0.10 -0.14 -0.04 7.15 7.12 2ca7A13 TYR 37 HE2 0.01 -0.06 -0.13 -0.04 6.85 6.63 2ca7A13 THR 38 H -0.36 0.46 0.18 -0.55 8.28 8.02 2ca7A13 THR 38 HA -0.17 0.22 0.45 -0.75 4.39 4.13 2ca7A13 THR 38 HB -0.14 -0.06 -0.19 -0.04 4.32 3.89 2ca7A13 THR 38 HG23 -0.07 0.07 -0.15 -0.04 1.22 1.03 2ca7A13 GLY 39 H -0.72 0.01 0.09 -0.55 8.43 7.27 2ca7A13 GLY 39 HA2 -0.24 0.24 0.62 -0.51 4.01 4.11 2ca7A13 GLY 39 HA3 -0.62 0.02 0.10 -0.51 4.01 3.00 2ca7A13 GLN 40 H -0.21 0.23 0.12 -0.55 8.47 8.07 2ca7A13 GLN 40 HA -0.05 0.26 0.38 -0.75 4.36 4.20 2ca7A13 GLN 40 HB2 -0.05 0.11 0.05 -0.04 2.15 2.21 2ca7A13 GLN 40 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.91 2ca7A13 GLN 40 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.36 2ca7A13 GLN 40 HG3 -0.02 -0.00 -0.17 -0.04 2.39 2.16 2ca7A13 GLN 40 HE21 -0.01 0.00 0.04 -0.04 6.97 6.96 2ca7A13 GLN 40 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 2ca7A13 GLY 41 H 0.03 0.19 0.05 -0.55 8.43 8.15 2ca7A13 GLY 41 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 2ca7A13 GLY 41 HA3 0.03 0.11 0.31 -0.51 4.01 3.95 2ca7A13 GLY 42 H 0.15 0.05 0.01 -0.55 8.43 8.09 2ca7A13 GLY 42 HA2 0.41 0.04 0.21 -0.51 4.01 4.16 2ca7A13 GLY 42 HA3 0.13 0.17 0.84 -0.51 4.01 4.65 2ca7A13 ASN 43 H 0.05 0.24 0.14 -0.55 8.53 8.42 2ca7A13 ASN 43 HA -0.02 0.10 0.65 -0.75 4.76 4.74 2ca7A13 ASN 43 HB2 -0.07 0.04 0.09 -0.04 2.88 2.90 2ca7A13 ASN 43 HB3 -0.06 -0.10 0.11 -0.04 2.79 2.70 2ca7A13 ASN 43 HD21 -0.08 0.23 0.03 -0.04 7.03 7.17 2ca7A13 ASN 43 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.62 2ca7A13 GLU 44 H -0.06 0.18 0.12 -0.55 8.60 8.29 2ca7A13 GLU 44 HA -0.12 0.11 0.36 -0.75 4.29 3.88 2ca7A13 GLU 44 HB2 -0.06 0.03 0.04 -0.04 2.09 2.05 2ca7A13 GLU 44 HB3 -0.07 0.03 0.10 -0.04 1.99 2.01 2ca7A13 GLU 44 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 2ca7A13 GLU 44 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.25 2ca7A13 ASN 45 H -0.13 0.01 -0.35 -0.55 8.53 7.52 2ca7A13 ASN 45 HA -0.38 0.12 0.73 -0.75 4.76 4.48 2ca7A13 ASN 45 HB2 -0.05 0.16 0.04 -0.04 2.88 2.99 2ca7A13 ASN 45 HB3 -0.14 -0.07 -0.02 -0.04 2.79 2.51 2ca7A13 ASN 45 HD21 0.10 0.62 0.07 -0.04 7.03 7.78 2ca7A13 ASN 45 HD22 0.30 -0.08 0.06 -0.04 7.74 7.98 2ca7A13 ASN 46 H -0.58 0.50 -0.05 -0.55 8.53 7.86 2ca7A13 ASN 46 HA 0.03 0.11 0.56 -0.75 4.76 4.70 2ca7A13 ASN 46 HB2 -0.35 0.08 -0.15 -0.04 2.88 2.42 2ca7A13 ASN 46 HB3 -0.30 0.01 0.02 -0.04 2.79 2.49 2ca7A13 ASN 46 HD21 -0.33 -0.00 -0.08 -0.04 7.03 6.58 2ca7A13 ASN 46 HD22 -0.20 -0.01 -0.14 -0.04 7.74 7.35 2ca7A13 PHE 47 H 0.18 0.47 0.17 -0.55 8.34 8.61 2ca7A13 PHE 47 HA 0.05 0.17 1.08 -0.75 4.62 5.17 2ca7A13 PHE 47 HB2 0.13 0.20 0.06 -0.04 3.15 3.50 2ca7A13 PHE 47 HB3 0.07 -0.05 0.04 -0.04 3.06 3.07 2ca7A13 PHE 47 HD2 0.09 0.03 -0.03 -0.04 7.28 7.32 2ca7A13 PHE 47 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 2ca7A13 PHE 47 HZ 0.01 0.05 -0.08 -0.04 7.32 7.27 2ca7A13 ARG 48 H 0.17 0.16 0.16 -0.55 8.46 8.40 2ca7A13 ARG 48 HA 0.08 0.19 0.75 -0.75 4.34 4.61 2ca7A13 ARG 48 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 2ca7A13 ARG 48 HB3 0.08 -0.02 0.10 -0.04 1.80 1.91 2ca7A13 ARG 48 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.66 2ca7A13 ARG 48 HG3 0.04 0.05 0.11 -0.04 1.67 1.82 2ca7A13 ARG 48 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 2ca7A13 ARG 48 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2ca7A13 ARG 49 H 0.17 0.10 0.02 -0.55 8.46 8.19 2ca7A13 ARG 49 HA 0.08 0.33 0.95 -0.75 4.34 4.95 2ca7A13 ARG 49 HB2 0.07 0.09 -0.18 -0.04 1.90 1.83 2ca7A13 ARG 49 HB3 0.09 -0.07 0.01 -0.04 1.80 1.79 2ca7A13 ARG 49 HG2 0.08 0.01 0.00 -0.04 1.67 1.71 2ca7A13 ARG 49 HG3 0.05 0.03 0.13 -0.04 1.67 1.84 2ca7A13 ARG 49 HD2 0.04 0.02 -0.01 -0.04 3.22 3.24 2ca7A13 ARG 49 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 2ca7A13 THR 50 H 0.07 0.18 0.09 -0.55 8.28 8.06 2ca7A13 THR 50 HA 0.04 0.01 0.27 -0.75 4.39 3.97 2ca7A13 THR 50 HB 0.04 0.01 0.07 -0.04 4.32 4.41 2ca7A13 THR 50 HG23 0.06 0.01 0.08 -0.04 1.22 1.33 2ca7A13 TYR 51 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 2ca7A13 TYR 51 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 2ca7A13 TYR 51 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 2ca7A13 TYR 51 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.77 2ca7A13 TYR 51 HA -0.07 0.13 0.04 -0.75 4.56 3.91 2ca7A13 ASP 52 H 0.05 0.22 -0.51 -0.55 8.40 7.61 2ca7A13 ASP 52 HA -0.08 0.07 0.60 -0.75 4.63 4.47 2ca7A13 ASP 52 HB2 0.11 0.12 0.14 -0.04 2.71 3.04 2ca7A13 ASP 52 HB3 0.17 0.02 0.02 -0.04 2.70 2.87 2ca7A13 CYS 53 H -0.27 0.37 -0.16 -0.55 8.50 7.89 2ca7A13 CYS 53 HA -1.57 0.06 0.50 -0.75 4.58 2.81 2ca7A13 CYS 53 HB2 -0.57 -0.01 -0.07 -0.04 2.97 2.28 2ca7A13 CYS 53 HB3 -0.22 0.26 0.09 -0.04 2.97 3.06 2ca7A13 GLN 54 H -0.28 0.49 -0.14 -0.55 8.47 7.99 2ca7A13 GLN 54 HA -0.23 0.06 0.32 -0.75 4.36 3.76 2ca7A13 GLN 54 HB2 -0.10 0.00 0.00 -0.04 2.15 2.01 2ca7A13 GLN 54 HB3 -0.35 -0.02 0.13 -0.04 2.02 1.74 2ca7A13 GLN 54 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.25 2ca7A13 GLN 54 HG3 -0.30 0.03 -0.22 -0.04 2.39 1.85 2ca7A13 GLN 54 HE21 -0.10 -0.02 -0.06 -0.04 6.97 6.75 2ca7A13 GLN 54 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.60 2ca7A13 ARG 55 H -0.55 0.72 -0.18 -0.55 8.46 7.90 2ca7A13 ARG 55 HA -0.58 -0.00 0.33 -0.75 4.34 3.33 2ca7A13 ARG 55 HB2 -0.70 -0.03 0.11 -0.04 1.90 1.24 2ca7A13 ARG 55 HB3 -0.32 0.06 0.16 -0.04 1.80 1.66 2ca7A13 ARG 55 HG2 -0.31 0.02 -0.26 -0.04 1.67 1.08 2ca7A13 ARG 55 HG3 -0.34 -0.03 0.01 -0.04 1.67 1.26 2ca7A13 ARG 55 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2ca7A13 ARG 55 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 2ca7A13 THR 56 H -0.28 0.46 -0.11 -0.55 8.28 7.80 2ca7A13 THR 56 HA 0.18 0.06 0.55 -0.75 4.39 4.43 2ca7A13 THR 56 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 2ca7A13 THR 56 HG23 -0.17 0.05 0.08 -0.04 1.22 1.13 2ca7A13 CYS 57 H -0.35 0.58 -0.18 -0.55 8.50 8.01 2ca7A13 CYS 57 HA -0.28 0.14 0.76 -0.75 4.58 4.45 2ca7A13 CYS 57 HB2 -0.70 0.04 -0.01 -0.04 2.97 2.26 2ca7A13 CYS 57 HB3 -1.23 0.01 0.07 -0.04 2.97 1.77 2ca7A13 LEU 58 H -0.35 0.26 -0.43 -0.55 8.37 7.30 2ca7A13 LEU 58 HA -0.19 -0.06 0.40 -0.75 4.35 3.75 2ca7A13 LEU 58 HB2 -0.31 0.05 0.08 -0.04 1.64 1.42 2ca7A13 LEU 58 HB3 -0.52 0.30 0.20 -0.04 1.64 1.58 2ca7A13 LEU 58 HG -0.30 -0.06 -0.27 -0.04 1.64 0.98 2ca7A13 LEU 58 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.73 2ca7A13 LEU 58 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 2ca7A13 TYR 59 H -0.15 0.33 -0.32 -0.55 8.29 7.59 2ca7A13 TYR 59 HA -0.06 -0.08 0.45 -0.75 4.56 4.12 2ca7A13 TYR 59 HB2 -0.07 0.10 0.22 -0.04 3.06 3.27 2ca7A13 TYR 59 HB3 -0.05 0.01 0.05 -0.04 2.98 2.95 2ca7A13 TYR 59 HD2 -0.06 0.07 0.13 -0.04 7.15 7.25 2ca7A13 TYR 59 HE2 -0.05 -0.10 -0.05 -0.04 6.85 6.62 2ca7A13 THR 60 H 0.02 -0.07 0.09 -0.55 8.28 7.77 2ca7A13 THR 60 HA 0.02 0.18 0.68 -0.75 4.39 4.52 2ca7A13 THR 60 HB -0.02 0.08 -0.38 -0.04 4.32 3.96 2ca7A13 THR 60 HG23 -0.02 0.06 -0.00 -0.04 1.22 1.22