============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 16 0.840 3.634 10.912 -1.793 -99.200 -91.000 TRP 25 1.040 -1.701 3.522 -7.095 -99.200 -91.000 TRP6 25 1.020 -2.646 5.373 -8.212 -99.200 -91.000 TYR 26 0.840 7.165 6.851 -2.575 -99.200 -91.000 HIS 54 0.900 -1.529 1.224 -18.793 -99.200 -91.000 PHE 63 1.000 -20.091 -1.110 -18.200 -99.200 -91.000 HIS 66 0.900 -30.227 3.846 -18.574 -99.200 -91.000 HIS 67 0.900 -35.712 -0.002 -14.220 -99.200 -91.000 TYR 80 0.840 -26.629 -11.469 -7.636 -99.200 -91.000 HIS 81 0.900 -27.947 -2.641 -10.545 -99.200 -91.000 HIS 86 0.900 -33.721 -1.982 -9.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctdA13 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.61 2ctdA13 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2ctdA13 SER 2 H 0.00 0.21 0.09 -0.55 8.46 8.21 2ctdA13 SER 2 HA -0.00 0.02 0.48 -0.75 4.49 4.24 2ctdA13 SER 2 HB2 0.00 -0.02 -0.19 -0.04 3.95 3.70 2ctdA13 SER 2 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 2ctdA13 SER 3 H -0.00 0.21 0.15 -0.55 8.46 8.27 2ctdA13 SER 3 HA -0.00 0.18 0.97 -0.75 4.49 4.88 2ctdA13 SER 3 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2ctdA13 SER 3 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 2ctdA13 GLY 4 H -0.00 0.14 0.00 -0.55 8.43 8.03 2ctdA13 GLY 4 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 2ctdA13 GLY 4 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 2ctdA13 SER 5 H -0.00 0.13 0.15 -0.55 8.46 8.19 2ctdA13 SER 5 HA -0.00 0.16 0.85 -0.75 4.49 4.75 2ctdA13 SER 5 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2ctdA13 SER 5 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2ctdA13 SER 6 H -0.00 0.18 0.20 -0.55 8.46 8.29 2ctdA13 SER 6 HA -0.00 0.18 0.96 -0.75 4.49 4.88 2ctdA13 SER 6 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2ctdA13 SER 6 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2ctdA13 GLY 7 H -0.00 0.11 0.11 -0.55 8.43 8.11 2ctdA13 GLY 7 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 2ctdA13 GLY 7 HA3 -0.00 0.23 0.83 -0.51 4.01 4.56 2ctdA13 ARG 8 H -0.00 0.17 0.11 -0.55 8.46 8.19 2ctdA13 ARG 8 HA -0.00 0.18 0.93 -0.75 4.34 4.69 2ctdA13 ARG 8 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 2ctdA13 ARG 8 HB3 -0.00 0.05 -0.09 -0.04 1.80 1.72 2ctdA13 ARG 8 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 2ctdA13 ARG 8 HG3 -0.00 -0.04 -0.19 -0.04 1.67 1.40 2ctdA13 ARG 8 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2ctdA13 ARG 8 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2ctdA13 ILE 9 H -0.00 0.18 0.05 -0.55 8.25 7.93 2ctdA13 ILE 9 HA -0.00 0.06 0.43 -0.75 4.18 3.91 2ctdA13 ILE 9 HB -0.00 -0.01 0.20 -0.04 1.89 2.03 2ctdA13 ILE 9 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 2ctdA13 ILE 9 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.12 2ctdA13 ILE 9 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 2ctdA13 ILE 9 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2ctdA13 ARG 10 H -0.00 0.34 0.40 -0.55 8.46 8.64 2ctdA13 ARG 10 HA -0.00 0.10 0.67 -0.75 4.34 4.35 2ctdA13 ARG 10 HB2 -0.00 0.01 0.10 -0.04 1.90 1.96 2ctdA13 ARG 10 HB3 -0.00 0.01 -0.31 -0.04 1.80 1.46 2ctdA13 ARG 10 HG2 -0.00 0.15 0.03 -0.04 1.67 1.81 2ctdA13 ARG 10 HG3 -0.00 -0.00 -0.25 -0.04 1.67 1.38 2ctdA13 ARG 10 HD2 -0.00 -0.03 -0.11 -0.04 3.22 3.04 2ctdA13 ARG 10 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2ctdA13 LYS 11 H -0.00 0.21 0.19 -0.55 8.42 8.26 2ctdA13 LYS 11 HA -0.01 0.19 0.83 -0.75 4.32 4.58 2ctdA13 LYS 11 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.77 2ctdA13 LYS 11 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 2ctdA13 LYS 11 HG2 -0.00 0.15 -0.29 -0.04 1.46 1.28 2ctdA13 LYS 11 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.30 2ctdA13 LYS 11 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2ctdA13 LYS 11 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 2ctdA13 LYS 11 HE2 -0.01 -0.04 0.16 -0.04 2.99 3.06 2ctdA13 LYS 11 HE3 -0.00 0.11 0.13 -0.04 2.99 3.19 2ctdA13 GLU 12 H -0.01 0.21 0.15 -0.55 8.60 8.40 2ctdA13 GLU 12 HA -0.01 0.19 0.84 -0.75 4.29 4.55 2ctdA13 GLU 12 HB2 -0.02 -0.06 0.02 -0.04 2.09 2.00 2ctdA13 GLU 12 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 2ctdA13 GLU 12 HG2 -0.01 -0.05 -0.67 -0.04 2.34 1.58 2ctdA13 GLU 12 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2ctdA13 PRO 13 HA -0.00 0.05 0.45 -0.51 4.44 4.43 2ctdA13 PRO 13 HB2 -0.00 0.20 -0.01 -0.04 2.28 2.42 2ctdA13 PRO 13 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2ctdA13 PRO 13 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2ctdA13 PRO 13 HG3 -0.01 0.01 0.06 -0.04 2.03 2.06 2ctdA13 PRO 13 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2ctdA13 PRO 13 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 2ctdA13 PRO 14 HA -0.15 0.08 0.42 -0.51 4.44 4.29 2ctdA13 PRO 14 HB2 -0.66 -0.17 0.07 -0.04 2.28 1.48 2ctdA13 PRO 14 HB3 -0.13 0.07 0.14 -0.04 2.02 2.06 2ctdA13 PRO 14 HG2 0.22 0.00 -0.02 -0.04 2.03 2.19 2ctdA13 PRO 14 HG3 0.18 0.04 0.06 -0.04 2.03 2.27 2ctdA13 PRO 14 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 2ctdA13 PRO 14 HD3 0.01 0.16 0.20 -0.04 3.65 3.99 2ctdA13 VAL 15 H -0.38 0.10 0.15 -0.55 8.24 7.56 2ctdA13 VAL 15 HA -0.15 0.10 0.35 -0.75 4.13 3.68 2ctdA13 VAL 15 HB -0.22 0.05 0.15 -0.04 2.12 2.05 2ctdA13 VAL 15 HG13 -0.69 -0.02 0.02 -0.04 0.97 0.24 2ctdA13 VAL 15 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.79 2ctdA13 TYR 16 H -1.04 -0.04 -0.36 -0.55 8.29 6.31 2ctdA13 TYR 16 HA -0.03 0.18 0.66 -0.75 4.56 4.63 2ctdA13 TYR 16 HB2 -0.07 -0.27 0.09 -0.04 3.06 2.78 2ctdA13 TYR 16 HB3 -0.04 -0.00 -0.04 -0.04 2.98 2.86 2ctdA13 TYR 16 HD2 -0.08 -0.01 -0.22 -0.04 7.15 6.80 2ctdA13 TYR 16 HE2 -0.53 0.08 -0.01 -0.04 6.85 6.35 2ctdA13 ALA 17 H 0.10 -0.01 0.14 -0.55 8.40 8.09 2ctdA13 ALA 17 HA 0.05 0.31 0.53 -0.75 4.34 4.48 2ctdA13 ALA 17 HB3 0.00 -0.02 0.12 -0.04 1.41 1.48 2ctdA13 ALA 18 H 0.21 -0.09 -0.64 -0.55 8.40 7.33 2ctdA13 ALA 18 HA -0.12 0.00 0.23 -0.75 4.34 3.70 2ctdA13 ALA 18 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 2ctdA13 GLY 19 H -0.16 -0.18 -0.08 -0.55 8.43 7.47 2ctdA13 GLY 19 HA2 -0.13 0.09 0.32 -0.51 4.01 3.77 2ctdA13 GLY 19 HA3 -0.09 0.20 0.38 -0.51 4.01 4.00 2ctdA13 SER 20 H -0.09 0.01 -0.02 -0.55 8.46 7.81 2ctdA13 SER 20 HA -0.13 0.22 0.37 -0.75 4.49 4.19 2ctdA13 SER 20 HB2 -0.07 -0.20 0.16 -0.04 3.95 3.80 2ctdA13 SER 20 HB3 -0.13 -0.05 0.17 -0.04 3.93 3.88 2ctdA13 LEU 21 H -0.28 0.22 0.17 -0.55 8.37 7.94 2ctdA13 LEU 21 HA -0.60 0.14 0.39 -0.75 4.35 3.54 2ctdA13 LEU 21 HB2 -0.62 -0.03 0.17 -0.04 1.64 1.13 2ctdA13 LEU 21 HB3 -2.26 0.03 -0.01 -0.04 1.64 -0.64 2ctdA13 LEU 21 HG -0.24 0.02 0.11 -0.04 1.64 1.49 2ctdA13 LEU 21 HD13 0.10 0.02 0.03 -0.04 0.93 1.05 2ctdA13 LEU 21 HD23 -0.22 0.01 0.06 -0.04 0.89 0.70 2ctdA13 GLU 22 H -0.42 0.08 -0.28 -0.55 8.60 7.43 2ctdA13 GLU 22 HA 0.08 0.06 0.30 -0.75 4.29 3.97 2ctdA13 GLU 22 HB2 0.07 -0.17 0.04 -0.04 2.09 1.99 2ctdA13 GLU 22 HB3 0.25 0.05 -0.04 -0.04 1.99 2.20 2ctdA13 GLU 22 HG2 0.25 0.05 0.00 -0.04 2.34 2.60 2ctdA13 GLU 22 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 2ctdA13 GLU 23 H -0.23 0.12 -0.34 -0.55 8.60 7.61 2ctdA13 GLU 23 HA -0.68 -0.00 0.31 -0.75 4.29 3.16 2ctdA13 GLU 23 HB2 -0.52 -0.34 0.02 -0.04 2.09 1.21 2ctdA13 GLU 23 HB3 -0.28 0.31 -0.10 -0.04 1.99 1.88 2ctdA13 GLU 23 HG2 -0.23 0.09 -0.17 -0.04 2.34 1.99 2ctdA13 GLU 23 HG3 -0.23 0.05 -0.31 -0.04 2.34 1.82 2ctdA13 GLN 24 H -0.29 0.31 -0.26 -0.55 8.47 7.68 2ctdA13 GLN 24 HA -0.07 0.05 0.41 -0.75 4.36 3.99 2ctdA13 GLN 24 HB2 -0.44 0.07 0.24 -0.04 2.15 1.98 2ctdA13 GLN 24 HB3 -0.09 -0.01 0.04 -0.04 2.02 1.91 2ctdA13 GLN 24 HG2 -0.11 0.01 0.02 -0.04 2.40 2.27 2ctdA13 GLN 24 HG3 -0.22 0.07 0.01 -0.04 2.39 2.21 2ctdA13 GLN 24 HE21 -0.13 0.09 -0.02 -0.04 6.97 6.87 2ctdA13 GLN 24 HE22 -0.11 -0.02 -0.00 -0.04 7.69 7.53 2ctdA13 TRP 25 H -0.36 0.48 0.05 -0.55 7.97 7.59 2ctdA13 TRP 25 HA 0.03 0.01 0.35 -0.75 4.62 4.25 2ctdA13 TRP 25 HB2 0.09 0.04 0.08 -0.04 3.23 3.39 2ctdA13 TRP 25 HB3 0.06 -0.04 -0.02 -0.04 3.23 3.19 2ctdA13 TRP 25 HD1 0.02 0.00 0.03 -0.04 7.22 7.23 2ctdA13 TRP 25 HE1 0.02 0.04 0.03 -0.04 10.20 10.24 2ctdA13 TRP 25 HE3 0.07 -0.04 -0.06 -0.04 7.59 7.52 2ctdA13 TRP 25 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.47 2ctdA13 TRP 25 HZ3 0.04 0.00 -0.06 -0.04 7.13 7.08 2ctdA13 TRP 25 HH2 0.03 0.05 -0.03 -0.04 7.19 7.20 2ctdA13 TYR 26 H 0.32 0.59 -0.38 -0.55 8.29 8.27 2ctdA13 TYR 26 HA 0.17 -0.08 0.34 -0.75 4.56 4.23 2ctdA13 TYR 26 HB2 0.28 -0.10 0.07 -0.04 3.06 3.27 2ctdA13 TYR 26 HB3 0.04 0.34 0.16 -0.04 2.98 3.49 2ctdA13 TYR 26 HD2 0.11 -0.00 -0.01 -0.04 7.15 7.21 2ctdA13 TYR 26 HE2 0.09 0.02 -0.00 -0.04 6.85 6.92 2ctdA13 LEU 27 H 0.13 0.56 -0.14 -0.55 8.37 8.37 2ctdA13 LEU 27 HA -0.11 0.00 0.42 -0.75 4.35 3.91 2ctdA13 LEU 27 HB2 0.03 0.06 0.19 -0.04 1.64 1.88 2ctdA13 LEU 27 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2ctdA13 LEU 27 HG 0.06 0.23 0.21 -0.04 1.64 2.10 2ctdA13 LEU 27 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.88 2ctdA13 LEU 27 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2ctdA13 GLU 28 H 0.06 0.35 -0.05 -0.55 8.60 8.42 2ctdA13 GLU 28 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 2ctdA13 GLU 28 HB2 0.10 0.18 0.14 -0.04 2.09 2.46 2ctdA13 GLU 28 HB3 0.04 0.12 0.22 -0.04 1.99 2.33 2ctdA13 GLU 28 HG2 0.10 0.02 0.07 -0.04 2.34 2.48 2ctdA13 GLU 28 HG3 0.14 -0.08 0.08 -0.04 2.34 2.43 2ctdA13 ILE 29 H -0.05 0.31 -0.97 -0.55 8.25 6.98 2ctdA13 ILE 29 HA -0.04 -0.07 0.46 -0.75 4.18 3.78 2ctdA13 ILE 29 HB -0.19 0.12 0.17 -0.04 1.89 1.96 2ctdA13 ILE 29 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2ctdA13 ILE 29 HG13 0.03 0.12 -0.22 -0.04 1.21 1.09 2ctdA13 ILE 29 HG23 -0.04 0.06 -0.10 -0.04 0.93 0.81 2ctdA13 ILE 29 HD13 0.11 -0.07 -0.00 -0.04 0.88 0.87 2ctdA13 VAL 30 H -0.31 0.48 0.25 -0.55 8.24 8.10 2ctdA13 VAL 30 HA -0.13 0.04 0.40 -0.75 4.13 3.68 2ctdA13 VAL 30 HB -0.13 -0.03 0.15 -0.04 2.12 2.07 2ctdA13 VAL 30 HG13 -0.81 -0.03 0.03 -0.04 0.97 0.12 2ctdA13 VAL 30 HG23 -0.11 0.02 -0.07 -0.04 0.95 0.75 2ctdA13 ASP 31 H -0.08 0.23 -0.77 -0.55 8.40 7.23 2ctdA13 ASP 31 HA -0.03 0.17 0.88 -0.75 4.63 4.89 2ctdA13 ASP 31 HB2 -0.03 -0.02 -0.11 -0.04 2.71 2.51 2ctdA13 ASP 31 HB3 -0.02 -0.07 -0.03 -0.04 2.70 2.54 2ctdA13 LYS 32 H -0.03 0.21 0.02 -0.55 8.42 8.07 2ctdA13 LYS 32 HA -0.01 0.09 0.72 -0.75 4.32 4.36 2ctdA13 LYS 32 HB2 -0.01 0.13 0.29 -0.04 1.87 2.24 2ctdA13 LYS 32 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.79 2ctdA13 LYS 32 HG2 -0.01 -0.12 0.16 -0.04 1.46 1.46 2ctdA13 LYS 32 HG3 0.00 -0.06 0.16 -0.04 1.46 1.53 2ctdA13 LYS 32 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 2ctdA13 LYS 32 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2ctdA13 LYS 32 HE2 -0.01 0.13 -0.24 -0.04 2.99 2.83 2ctdA13 LYS 32 HE3 -0.00 -0.06 -0.16 -0.04 2.99 2.72 2ctdA13 GLY 33 H -0.03 0.24 0.44 -0.55 8.43 8.53 2ctdA13 GLY 33 HA2 -0.03 0.13 0.41 -0.51 4.01 4.01 2ctdA13 GLY 33 HA3 -0.02 0.12 0.92 -0.51 4.01 4.52 2ctdA13 SER 34 H -0.02 0.29 0.14 -0.55 8.46 8.32 2ctdA13 SER 34 HA -0.01 0.34 0.62 -0.75 4.49 4.68 2ctdA13 SER 34 HB2 -0.03 -0.01 -0.10 -0.04 3.95 3.77 2ctdA13 SER 34 HB3 -0.02 0.09 -0.28 -0.04 3.93 3.68 2ctdA13 VAL 35 H -0.03 0.51 0.14 -0.55 8.24 8.31 2ctdA13 VAL 35 HA -0.00 0.19 0.90 -0.75 4.13 4.46 2ctdA13 VAL 35 HB 0.05 0.10 -0.16 -0.04 2.12 2.06 2ctdA13 VAL 35 HG13 -0.11 -0.05 -0.18 -0.04 0.97 0.60 2ctdA13 VAL 35 HG23 -0.13 0.03 0.04 -0.04 0.95 0.85 2ctdA13 SER 36 H -0.05 0.19 0.11 -0.55 8.46 8.16 2ctdA13 SER 36 HA -0.09 0.10 0.79 -0.75 4.49 4.53 2ctdA13 SER 36 HB2 -0.04 0.06 -0.16 -0.04 3.95 3.77 2ctdA13 SER 36 HB3 -0.03 0.03 -0.06 -0.04 3.93 3.83 2ctdA13 CYS 37 H -0.09 0.30 0.05 -0.55 8.50 8.22 2ctdA13 CYS 37 HA -0.16 0.14 0.52 -0.75 4.58 4.33 2ctdA13 CYS 37 HB2 0.01 0.34 0.27 -0.04 2.97 3.55 2ctdA13 CYS 37 HB3 0.02 -0.30 0.33 -0.04 2.97 2.97 2ctdA13 PRO 38 HA 0.04 0.13 0.33 -0.51 4.44 4.43 2ctdA13 PRO 38 HB2 0.17 0.05 0.07 -0.04 2.28 2.53 2ctdA13 PRO 38 HB3 0.21 0.04 0.12 -0.04 2.02 2.34 2ctdA13 PRO 38 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 2ctdA13 PRO 38 HG3 -0.19 0.00 0.07 -0.04 2.03 1.88 2ctdA13 PRO 38 HD2 -0.27 -0.00 0.24 -0.04 3.68 3.61 2ctdA13 PRO 38 HD3 -0.46 0.40 0.34 -0.04 3.65 3.89 2ctdA13 THR 39 H -0.01 -0.14 -0.68 -0.55 8.28 6.90 2ctdA13 THR 39 HA 0.03 0.24 0.76 -0.75 4.39 4.66 2ctdA13 THR 39 HB -0.01 -0.14 0.07 -0.04 4.32 4.20 2ctdA13 THR 39 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2ctdA13 CYS 40 H 0.02 -0.09 0.06 -0.55 8.50 7.94 2ctdA13 CYS 40 HA 0.02 0.26 0.77 -0.75 4.58 4.88 2ctdA13 CYS 40 HB2 0.03 0.07 0.06 -0.04 2.97 3.09 2ctdA13 CYS 40 HB3 0.03 0.06 0.05 -0.04 2.97 3.07 2ctdA13 GLN 41 H 0.01 -0.02 0.09 -0.55 8.47 8.01 2ctdA13 GLN 41 HA -0.01 0.02 0.28 -0.75 4.36 3.89 2ctdA13 GLN 41 HB2 0.01 0.23 -0.07 -0.04 2.15 2.28 2ctdA13 GLN 41 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 2ctdA13 GLN 41 HG2 0.01 0.04 -0.11 -0.04 2.40 2.31 2ctdA13 GLN 41 HG3 0.02 0.00 -0.54 -0.04 2.39 1.83 2ctdA13 GLN 41 HE21 0.03 -0.04 -0.10 -0.04 6.97 6.82 2ctdA13 GLN 41 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2ctdA13 ALA 42 H 0.01 -0.13 -0.06 -0.55 8.40 7.66 2ctdA13 ALA 42 HA -0.01 0.28 0.92 -0.75 4.34 4.78 2ctdA13 ALA 42 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 2ctdA13 VAL 43 H -0.04 -0.02 0.19 -0.55 8.24 7.81 2ctdA13 VAL 43 HA -0.09 0.24 0.97 -0.75 4.13 4.50 2ctdA13 VAL 43 HB -0.20 0.12 0.06 -0.04 2.12 2.06 2ctdA13 VAL 43 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 2ctdA13 VAL 43 HG23 -0.39 -0.02 0.07 -0.04 0.95 0.57 2ctdA13 GLY 44 H -0.10 0.18 0.11 -0.55 8.43 8.08 2ctdA13 GLY 44 HA2 -0.14 0.03 1.00 -0.51 4.01 4.39 2ctdA13 GLY 44 HA3 -0.09 0.12 0.35 -0.51 4.01 3.89 2ctdA13 ARG 45 H -0.09 0.73 0.29 -0.55 8.46 8.84 2ctdA13 ARG 45 HA -0.07 0.13 0.71 -0.75 4.34 4.35 2ctdA13 ARG 45 HB2 -0.08 -0.00 -0.00 -0.04 1.90 1.77 2ctdA13 ARG 45 HB3 -0.04 -0.12 0.04 -0.04 1.80 1.63 2ctdA13 ARG 45 HG2 -0.16 0.11 -0.72 -0.04 1.67 0.87 2ctdA13 ARG 45 HG3 -0.07 -0.06 -0.60 -0.04 1.67 0.89 2ctdA13 ARG 45 HD2 -0.07 -0.02 0.16 -0.04 3.22 3.26 2ctdA13 ARG 45 HD3 -0.11 0.07 -0.04 -0.04 3.22 3.11 2ctdA13 LYS 46 H -0.03 0.16 0.14 -0.55 8.42 8.14 2ctdA13 LYS 46 HA -0.02 0.15 0.44 -0.75 4.32 4.14 2ctdA13 LYS 46 HB2 -0.01 -0.12 0.18 -0.04 1.87 1.89 2ctdA13 LYS 46 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2ctdA13 LYS 46 HG2 -0.01 0.10 0.09 -0.04 1.46 1.60 2ctdA13 LYS 46 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.48 2ctdA13 LYS 46 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 2ctdA13 LYS 46 HD3 -0.01 0.05 0.03 -0.04 1.68 1.72 2ctdA13 LYS 46 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2ctdA13 LYS 46 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 2ctdA13 THR 47 H 0.00 -0.02 -0.14 -0.55 8.28 7.57 2ctdA13 THR 47 HA 0.05 0.34 0.87 -0.75 4.39 4.90 2ctdA13 THR 47 HB 0.08 -0.20 0.15 -0.04 4.32 4.31 2ctdA13 THR 47 HG23 0.06 0.06 -0.09 -0.04 1.22 1.21 2ctdA13 ILE 48 H 0.13 0.22 0.10 -0.55 8.25 8.16 2ctdA13 ILE 48 HA 0.05 0.12 0.38 -0.75 4.18 3.97 2ctdA13 ILE 48 HB 0.18 -0.01 0.08 -0.04 1.89 2.11 2ctdA13 ILE 48 HG12 0.37 0.04 -0.08 -0.04 1.49 1.78 2ctdA13 ILE 48 HG13 0.27 0.01 0.06 -0.04 1.21 1.51 2ctdA13 ILE 48 HG23 0.35 -0.00 -0.08 -0.04 0.93 1.16 2ctdA13 ILE 48 HD13 0.40 0.04 0.01 -0.04 0.88 1.29 2ctdA13 GLU 49 H 0.07 0.12 -0.07 -0.55 8.60 8.18 2ctdA13 GLU 49 HA 0.05 0.09 0.29 -0.75 4.29 3.96 2ctdA13 GLU 49 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 2ctdA13 GLU 49 HB3 0.02 -0.00 -0.03 -0.04 1.99 1.94 2ctdA13 GLU 49 HG2 0.02 0.02 -0.02 -0.04 2.34 2.33 2ctdA13 GLU 49 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 2ctdA13 GLY 50 H 0.01 0.03 -0.48 -0.55 8.43 7.45 2ctdA13 GLY 50 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 2ctdA13 GLY 50 HA3 -0.01 0.01 0.25 -0.51 4.01 3.74 2ctdA13 LEU 51 H -0.04 0.31 -0.10 -0.55 8.37 7.99 2ctdA13 LEU 51 HA -0.06 0.02 0.33 -0.75 4.35 3.89 2ctdA13 LEU 51 HB2 -0.20 0.03 0.00 -0.04 1.64 1.43 2ctdA13 LEU 51 HB3 -0.18 0.09 0.18 -0.04 1.64 1.69 2ctdA13 LEU 51 HG -0.32 -0.02 -0.40 -0.04 1.64 0.87 2ctdA13 LEU 51 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 2ctdA13 LEU 51 HD23 -1.14 -0.00 -0.06 -0.04 0.89 -0.35 2ctdA13 LYS 52 H -0.03 0.62 -0.14 -0.55 8.42 8.32 2ctdA13 LYS 52 HA -0.02 -0.04 0.31 -0.75 4.32 3.83 2ctdA13 LYS 52 HB2 0.04 0.18 0.08 -0.04 1.87 2.12 2ctdA13 LYS 52 HB3 0.04 0.04 -0.06 -0.04 1.79 1.76 2ctdA13 LYS 52 HG2 0.11 0.02 -0.01 -0.04 1.46 1.54 2ctdA13 LYS 52 HG3 0.11 -0.07 -0.02 -0.04 1.46 1.43 2ctdA13 LYS 52 HD2 0.13 -0.12 -0.22 -0.04 1.69 1.44 2ctdA13 LYS 52 HD3 0.08 0.06 -0.06 -0.04 1.68 1.72 2ctdA13 LYS 52 HE2 0.22 -0.07 -0.04 -0.04 2.99 3.06 2ctdA13 LYS 52 HE3 0.13 -0.01 -0.05 -0.04 2.99 3.01 2ctdA13 LYS 53 H 0.01 0.41 -0.30 -0.55 8.42 7.99 2ctdA13 LYS 53 HA 0.01 0.03 0.42 -0.75 4.32 4.03 2ctdA13 LYS 53 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 2ctdA13 LYS 53 HB3 0.02 0.13 0.11 -0.04 1.79 2.01 2ctdA13 LYS 53 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.40 2ctdA13 LYS 53 HG3 0.02 0.01 -0.06 -0.04 1.46 1.38 2ctdA13 LYS 53 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 2ctdA13 LYS 53 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2ctdA13 LYS 53 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2ctdA13 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ctdA13 HIS 54 H 0.07 0.42 -0.14 -0.55 8.41 8.22 2ctdA13 HIS 54 HA -0.03 0.07 0.44 -0.75 4.63 4.36 2ctdA13 HIS 54 HB2 -0.05 0.02 0.07 -0.04 3.26 3.26 2ctdA13 HIS 54 HB3 -0.08 0.03 0.24 -0.04 3.20 3.34 2ctdA13 HIS 54 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.93 2ctdA13 HIS 54 HE1 -0.04 -0.11 0.03 -0.04 7.75 7.59 2ctdA13 MET 55 H -0.01 0.70 0.09 -0.55 8.47 8.70 2ctdA13 MET 55 HA -0.19 -0.07 0.45 -0.75 4.52 3.96 2ctdA13 MET 55 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.13 2ctdA13 MET 55 HB3 -0.08 -0.08 0.09 -0.04 2.03 1.91 2ctdA13 MET 55 HG2 -0.07 0.05 -0.05 -0.04 2.63 2.52 2ctdA13 MET 55 HG3 -0.02 0.24 -0.03 -0.04 2.56 2.70 2ctdA13 MET 55 HE3 -0.10 -0.02 -0.04 -0.04 2.10 1.90 2ctdA13 GLU 56 H -0.04 0.38 -0.56 -0.55 8.60 7.84 2ctdA13 GLU 56 HA -0.02 -0.00 0.39 -0.75 4.29 3.90 2ctdA13 GLU 56 HB2 -0.01 0.18 0.18 -0.04 2.09 2.40 2ctdA13 GLU 56 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.93 2ctdA13 GLU 56 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 2ctdA13 GLU 56 HG3 0.01 -0.10 -0.04 -0.04 2.34 2.17 2ctdA13 ASN 57 H -0.11 0.39 -0.52 -0.55 8.53 7.75 2ctdA13 ASN 57 HA -0.06 0.18 0.80 -0.75 4.76 4.93 2ctdA13 ASN 57 HB2 -0.06 0.07 0.06 -0.04 2.88 2.91 2ctdA13 ASN 57 HB3 -0.05 -0.05 0.17 -0.04 2.79 2.82 2ctdA13 ASN 57 HD21 -0.02 0.16 -0.12 -0.04 7.03 7.00 2ctdA13 ASN 57 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 2ctdA13 CYS 58 H -0.16 0.08 -0.08 -0.55 8.50 7.79 2ctdA13 CYS 58 HA -0.15 0.20 0.91 -0.75 4.58 4.78 2ctdA13 CYS 58 HB2 -0.67 0.04 -0.05 -0.04 2.97 2.25 2ctdA13 CYS 58 HB3 -0.52 -0.06 -0.10 -0.04 2.97 2.25 2ctdA13 LYS 59 H -0.11 0.44 0.22 -0.55 8.42 8.42 2ctdA13 LYS 59 HA -0.05 -0.15 0.40 -0.75 4.32 3.78 2ctdA13 LYS 59 HB2 -0.04 0.12 0.20 -0.04 1.87 2.10 2ctdA13 LYS 59 HB3 -0.03 0.07 0.10 -0.04 1.79 1.90 2ctdA13 LYS 59 HG2 -0.02 -0.13 0.09 -0.04 1.46 1.36 2ctdA13 LYS 59 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 2ctdA13 LYS 59 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.57 2ctdA13 LYS 59 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 2ctdA13 LYS 59 HE2 0.01 0.11 -0.01 -0.04 2.99 3.05 2ctdA13 LYS 59 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.89 2ctdA13 GLN 60 H -0.04 -0.02 0.35 -0.55 8.47 8.21 2ctdA13 GLN 60 HA -0.04 0.02 0.33 -0.75 4.36 3.91 2ctdA13 GLN 60 HB2 -0.01 -0.03 0.20 -0.04 2.15 2.27 2ctdA13 GLN 60 HB3 -0.02 0.10 0.05 -0.04 2.02 2.11 2ctdA13 GLN 60 HG2 0.02 -0.03 0.09 -0.04 2.40 2.43 2ctdA13 GLN 60 HG3 -0.02 -0.04 0.14 -0.04 2.39 2.42 2ctdA13 GLN 60 HE21 -0.01 -0.00 0.10 -0.04 6.97 7.01 2ctdA13 GLN 60 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.67 2ctdA13 GLU 61 H -0.09 0.00 0.16 -0.55 8.60 8.13 2ctdA13 GLU 61 HA -0.12 0.16 0.54 -0.75 4.29 4.11 2ctdA13 GLU 61 HB2 -0.19 -0.05 0.11 -0.04 2.09 1.91 2ctdA13 GLU 61 HB3 -0.25 0.04 0.17 -0.04 1.99 1.91 2ctdA13 GLU 61 HG2 -0.09 0.01 0.07 -0.04 2.34 2.29 2ctdA13 GLU 61 HG3 -0.08 0.03 0.02 -0.04 2.34 2.27 2ctdA13 MET 62 H -0.25 0.14 0.19 -0.55 8.47 8.00 2ctdA13 MET 62 HA -0.33 0.22 0.91 -0.75 4.52 4.57 2ctdA13 MET 62 HB2 -0.10 -0.03 0.03 -0.04 2.15 2.01 2ctdA13 MET 62 HB3 -0.06 0.06 0.07 -0.04 2.03 2.06 2ctdA13 MET 62 HG2 -0.04 0.06 -0.01 -0.04 2.63 2.60 2ctdA13 MET 62 HG3 -0.06 0.04 -0.20 -0.04 2.56 2.30 2ctdA13 MET 62 HE3 0.03 0.03 -0.19 -0.04 2.10 1.93 2ctdA13 PHE 63 H 0.03 0.30 0.20 -0.55 8.34 8.32 2ctdA13 PHE 63 HA 0.01 0.21 0.92 -0.75 4.62 5.01 2ctdA13 PHE 63 HB2 0.02 -0.04 -0.05 -0.04 3.15 3.05 2ctdA13 PHE 63 HB3 0.01 -0.03 0.02 -0.04 3.06 3.02 2ctdA13 PHE 63 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 2ctdA13 PHE 63 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 2ctdA13 PHE 63 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 2ctdA13 THR 64 H 0.14 0.20 0.10 -0.55 8.28 8.17 2ctdA13 THR 64 HA 0.07 0.29 0.82 -0.75 4.39 4.82 2ctdA13 THR 64 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 2ctdA13 THR 64 HG23 0.05 0.10 -0.12 -0.04 1.22 1.21 2ctdA13 CYS 65 H 0.04 0.41 0.14 -0.55 8.50 8.55 2ctdA13 CYS 65 HA -0.03 0.09 0.44 -0.75 4.58 4.33 2ctdA13 CYS 65 HB2 0.26 0.11 0.13 -0.04 2.97 3.42 2ctdA13 CYS 65 HB3 0.03 -0.31 0.20 -0.04 2.97 2.85 2ctdA13 HIS 66 H 0.04 0.02 0.21 -0.55 8.41 8.13 2ctdA13 HIS 66 HA 0.01 0.30 0.81 -0.75 4.63 5.00 2ctdA13 HIS 66 HB2 -0.07 -0.07 0.11 -0.04 3.26 3.19 2ctdA13 HIS 66 HB3 -0.08 0.07 0.02 -0.04 3.20 3.16 2ctdA13 HIS 66 HD2 0.02 0.11 -0.15 -0.04 6.97 6.91 2ctdA13 HIS 66 HE1 0.03 -0.01 0.00 -0.04 7.75 7.72 2ctdA13 HIS 67 H 0.18 -0.10 0.13 -0.55 8.41 8.07 2ctdA13 HIS 67 HA -0.02 0.16 0.42 -0.75 4.63 4.44 2ctdA13 HIS 67 HB2 -0.13 -0.17 0.19 -0.04 3.26 3.11 2ctdA13 HIS 67 HB3 -0.45 0.11 -0.00 -0.04 3.20 2.81 2ctdA13 HIS 67 HD2 -0.02 -0.08 0.08 -0.04 6.97 6.90 2ctdA13 HIS 67 HE1 -0.06 0.03 0.00 -0.04 7.75 7.68 2ctdA13 CYS 68 H 0.28 -0.12 -0.03 -0.55 8.50 8.07 2ctdA13 CYS 68 HA 0.12 0.27 0.72 -0.75 4.58 4.93 2ctdA13 CYS 68 HB2 0.08 0.08 -0.04 -0.04 2.97 3.05 2ctdA13 CYS 68 HB3 0.32 0.05 0.00 -0.04 2.97 3.30 2ctdA13 GLY 69 H 0.09 -0.25 -0.14 -0.55 8.43 7.59 2ctdA13 GLY 69 HA2 0.06 0.39 0.12 -0.51 4.01 4.08 2ctdA13 GLY 69 HA3 0.04 0.26 0.76 -0.51 4.01 4.56 2ctdA13 LYS 70 H -0.07 -0.20 0.07 -0.55 8.42 7.67 2ctdA13 LYS 70 HA -0.06 0.15 0.39 -0.75 4.32 4.05 2ctdA13 LYS 70 HB2 -0.43 -0.03 0.10 -0.04 1.87 1.47 2ctdA13 LYS 70 HB3 -0.33 -0.06 -0.01 -0.04 1.79 1.35 2ctdA13 LYS 70 HG2 -0.08 -0.03 -0.04 -0.04 1.46 1.27 2ctdA13 LYS 70 HG3 -0.13 0.08 0.01 -0.04 1.46 1.38 2ctdA13 LYS 70 HD2 -0.45 -0.00 0.01 -0.04 1.69 1.21 2ctdA13 LYS 70 HD3 -0.14 -0.05 -0.04 -0.04 1.68 1.41 2ctdA13 LYS 70 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2ctdA13 LYS 70 HE3 -0.05 0.05 -0.01 -0.04 2.99 2.93 2ctdA13 GLN 71 H -0.02 0.16 0.09 -0.55 8.47 8.16 2ctdA13 GLN 71 HA 0.04 0.28 0.99 -0.75 4.36 4.93 2ctdA13 GLN 71 HB2 0.01 -0.04 0.16 -0.04 2.15 2.24 2ctdA13 GLN 71 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2ctdA13 GLN 71 HG2 0.03 0.11 0.08 -0.04 2.40 2.58 2ctdA13 GLN 71 HG3 0.02 0.11 -0.18 -0.04 2.39 2.30 2ctdA13 GLN 71 HE21 0.02 0.08 -0.08 -0.04 6.97 6.95 2ctdA13 GLN 71 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 2ctdA13 LEU 72 H 0.09 0.20 0.04 -0.55 8.37 8.15 2ctdA13 LEU 72 HA 0.05 0.23 0.93 -0.75 4.35 4.81 2ctdA13 LEU 72 HB2 0.10 0.02 -0.04 -0.04 1.64 1.67 2ctdA13 LEU 72 HB3 0.07 -0.14 0.08 -0.04 1.64 1.61 2ctdA13 LEU 72 HG 0.03 -0.07 -0.25 -0.04 1.64 1.31 2ctdA13 LEU 72 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 2ctdA13 LEU 72 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 2ctdA13 ARG 73 H 0.07 0.09 0.17 -0.55 8.46 8.23 2ctdA13 ARG 73 HA 0.09 0.23 0.78 -0.75 4.34 4.69 2ctdA13 ARG 73 HB2 0.06 0.08 0.07 -0.04 1.90 2.07 2ctdA13 ARG 73 HB3 0.05 0.04 0.05 -0.04 1.80 1.91 2ctdA13 ARG 73 HG2 0.05 -0.01 0.11 -0.04 1.67 1.78 2ctdA13 ARG 73 HG3 0.06 -0.08 0.03 -0.04 1.67 1.64 2ctdA13 ARG 73 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2ctdA13 ARG 73 HD3 0.05 0.07 -0.01 -0.04 3.22 3.28 2ctdA13 SER 74 H 0.07 -0.01 0.05 -0.55 8.46 8.03 2ctdA13 SER 74 HA 0.08 0.22 0.78 -0.75 4.49 4.82 2ctdA13 SER 74 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 2ctdA13 SER 74 HB3 0.04 0.12 0.07 -0.04 3.93 4.12 2ctdA13 LEU 75 H 0.07 0.32 0.11 -0.55 8.37 8.32 2ctdA13 LEU 75 HA -0.20 0.07 0.23 -0.75 4.35 3.70 2ctdA13 LEU 75 HB2 -0.18 0.12 0.12 -0.04 1.64 1.66 2ctdA13 LEU 75 HB3 -0.10 -0.11 0.14 -0.04 1.64 1.53 2ctdA13 LEU 75 HG -0.27 -0.03 -0.17 -0.04 1.64 1.13 2ctdA13 LEU 75 HD13 -1.30 0.01 -0.03 -0.04 0.93 -0.44 2ctdA13 LEU 75 HD23 -0.19 0.02 -0.02 -0.04 0.89 0.67 2ctdA13 ALA 76 H -0.04 0.14 -0.10 -0.55 8.40 7.85 2ctdA13 ALA 76 HA -0.04 0.07 0.31 -0.75 4.34 3.93 2ctdA13 ALA 76 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2ctdA13 GLY 77 H 0.00 0.07 -0.20 -0.55 8.43 7.75 2ctdA13 GLY 77 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 2ctdA13 GLY 77 HA3 0.04 0.04 0.30 -0.51 4.01 3.87 2ctdA13 MET 78 H 0.06 0.47 -0.28 -0.55 8.47 8.17 2ctdA13 MET 78 HA 0.31 -0.05 0.41 -0.75 4.52 4.44 2ctdA13 MET 78 HB2 0.16 -0.10 -0.00 -0.04 2.15 2.17 2ctdA13 MET 78 HB3 0.04 0.27 0.13 -0.04 2.03 2.43 2ctdA13 MET 78 HG2 0.00 0.07 -0.35 -0.04 2.63 2.31 2ctdA13 MET 78 HG3 0.40 -0.12 -0.14 -0.04 2.56 2.66 2ctdA13 MET 78 HE3 0.16 -0.01 -0.26 -0.04 2.10 1.95 2ctdA13 LYS 79 H -0.03 0.57 0.05 -0.55 8.42 8.46 2ctdA13 LYS 79 HA -0.14 -0.05 0.35 -0.75 4.32 3.73 2ctdA13 LYS 79 HB2 -0.01 0.12 0.10 -0.04 1.87 2.04 2ctdA13 LYS 79 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 2ctdA13 LYS 79 HG2 -0.10 0.04 -0.01 -0.04 1.46 1.35 2ctdA13 LYS 79 HG3 -0.07 -0.09 -0.10 -0.04 1.46 1.16 2ctdA13 LYS 79 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 2ctdA13 LYS 79 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.58 2ctdA13 LYS 79 HE2 -0.17 -0.02 -0.06 -0.04 2.99 2.71 2ctdA13 LYS 79 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 2ctdA13 TYR 80 H 0.10 0.45 -0.58 -0.55 8.29 7.71 2ctdA13 TYR 80 HA -0.08 0.05 0.49 -0.75 4.56 4.26 2ctdA13 TYR 80 HB2 -0.03 -0.02 0.02 -0.04 3.06 3.00 2ctdA13 TYR 80 HB3 -0.01 0.07 0.06 -0.04 2.98 3.05 2ctdA13 TYR 80 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 2ctdA13 TYR 80 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2ctdA13 HIS 81 H 0.11 0.47 0.11 -0.55 8.41 8.56 2ctdA13 HIS 81 HA -0.06 0.00 0.38 -0.75 4.63 4.20 2ctdA13 HIS 81 HB2 -0.05 -0.05 0.12 -0.04 3.26 3.25 2ctdA13 HIS 81 HB3 0.00 0.05 0.23 -0.04 3.20 3.44 2ctdA13 HIS 81 HD2 -0.30 -0.04 -0.55 -0.04 6.97 6.03 2ctdA13 HIS 81 HE1 0.04 -0.06 -0.04 -0.04 7.75 7.65 2ctdA13 VAL 82 H -0.72 0.38 -0.52 -0.55 8.24 6.84 2ctdA13 VAL 82 HA -0.21 -0.04 0.49 -0.75 4.13 3.61 2ctdA13 VAL 82 HB -0.26 0.18 0.14 -0.04 2.12 2.14 2ctdA13 VAL 82 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2ctdA13 VAL 82 HG23 -0.44 -0.01 0.01 -0.04 0.95 0.47 2ctdA13 MET 83 H -0.22 0.33 0.03 -0.55 8.47 8.07 2ctdA13 MET 83 HA -0.12 0.06 0.25 -0.75 4.52 3.95 2ctdA13 MET 83 HB2 -0.28 0.03 0.13 -0.04 2.15 1.99 2ctdA13 MET 83 HB3 -0.19 -0.01 0.08 -0.04 2.03 1.87 2ctdA13 MET 83 HG2 -0.08 -0.00 0.05 -0.04 2.63 2.56 2ctdA13 MET 83 HG3 -0.10 0.01 0.10 -0.04 2.56 2.53 2ctdA13 MET 83 HE3 -0.00 0.06 -0.05 -0.04 2.10 2.06 2ctdA13 ALA 84 H -0.27 0.23 -0.92 -0.55 8.40 6.90 2ctdA13 ALA 84 HA -0.24 0.11 0.65 -0.75 4.34 4.11 2ctdA13 ALA 84 HB3 -0.22 0.02 -0.01 -0.04 1.41 1.16 2ctdA13 ASN 85 H -0.17 0.54 0.20 -0.55 8.53 8.56 2ctdA13 ASN 85 HA -0.08 0.08 0.56 -0.75 4.76 4.57 2ctdA13 ASN 85 HB2 -0.34 0.11 0.26 -0.04 2.88 2.87 2ctdA13 ASN 85 HB3 -0.18 -0.03 0.03 -0.04 2.79 2.57 2ctdA13 ASN 85 HD21 -0.07 0.11 0.18 -0.04 7.03 7.21 2ctdA13 ASN 85 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.67 2ctdA13 HIS 86 H -0.31 0.25 0.16 -0.55 8.41 7.97 2ctdA13 HIS 86 HA -0.07 0.09 0.54 -0.75 4.63 4.44 2ctdA13 HIS 86 HB2 -0.13 0.04 0.16 -0.04 3.26 3.29 2ctdA13 HIS 86 HB3 -0.21 -0.05 0.15 -0.04 3.20 3.06 2ctdA13 HIS 86 HD2 0.04 -0.06 0.06 -0.04 6.97 6.96 2ctdA13 HIS 86 HE1 0.05 0.05 -0.08 -0.04 7.75 7.72 2ctdA13 ASN 87 H -0.04 0.29 -1.18 -0.55 8.53 7.06 2ctdA13 ASN 87 HA -0.05 -0.02 0.42 -0.75 4.76 4.35 2ctdA13 ASN 87 HB2 -0.09 0.33 0.10 -0.04 2.88 3.18 2ctdA13 ASN 87 HB3 -0.05 0.09 0.08 -0.04 2.79 2.87 2ctdA13 ASN 87 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.96 2ctdA13 ASN 87 HD22 -0.03 -0.09 -0.15 -0.04 7.74 7.42 2ctdA13 SER 88 H -0.03 0.15 0.25 -0.55 8.46 8.28 2ctdA13 SER 88 HA -0.02 0.19 0.89 -0.75 4.49 4.79 2ctdA13 SER 88 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 2ctdA13 SER 88 HB3 -0.02 0.01 0.04 -0.04 3.93 3.91 2ctdA13 LEU 89 H -0.01 0.14 0.14 -0.55 8.37 8.09 2ctdA13 LEU 89 HA -0.01 0.24 0.92 -0.75 4.35 4.75 2ctdA13 LEU 89 HB2 -0.01 0.08 -0.01 -0.04 1.64 1.66 2ctdA13 LEU 89 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.56 2ctdA13 LEU 89 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 2ctdA13 LEU 89 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.82 2ctdA13 LEU 89 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2ctdA13 PRO 90 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 2ctdA13 PRO 90 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2ctdA13 PRO 90 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2ctdA13 PRO 90 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 2ctdA13 PRO 90 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 2ctdA13 PRO 90 HD2 -0.01 0.09 0.20 -0.04 3.68 3.93 2ctdA13 PRO 90 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2ctdA13 SER 91 H -0.00 0.13 0.20 -0.55 8.46 8.24 2ctdA13 SER 91 HA -0.00 0.10 0.45 -0.75 4.49 4.28 2ctdA13 SER 91 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2ctdA13 SER 91 HB3 -0.00 0.05 0.11 -0.04 3.93 4.04 2ctdA13 GLY 92 H -0.00 0.03 -0.17 -0.55 8.43 7.74 2ctdA13 GLY 92 HA2 -0.00 0.10 0.33 -0.51 4.01 3.93 2ctdA13 GLY 92 HA3 -0.00 0.09 0.37 -0.51 4.01 3.95 2ctdA13 PRO 93 HA 0.00 0.08 0.42 -0.51 4.44 4.43 2ctdA13 PRO 93 HB2 0.00 0.04 0.06 -0.04 2.28 2.35 2ctdA13 PRO 93 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2ctdA13 PRO 93 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2ctdA13 PRO 93 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2ctdA13 PRO 93 HD2 0.00 0.08 0.08 -0.04 3.68 3.80 2ctdA13 PRO 93 HD3 0.00 0.15 0.13 -0.04 3.65 3.88 2ctdA13 SER 94 H 0.00 0.23 0.30 -0.55 8.46 8.44 2ctdA13 SER 94 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2ctdA13 SER 94 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 2ctdA13 SER 94 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 2ctdA13 SER 95 H 0.00 0.13 0.20 -0.55 8.46 8.24 2ctdA13 SER 95 HA 0.00 0.19 0.95 -0.75 4.49 4.87 2ctdA13 SER 95 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2ctdA13 SER 95 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2ctdA13 GLY 96 H 0.00 0.15 0.04 -0.55 8.43 8.07 2ctdA13 GLY 96 HA2 0.00 0.14 0.26 -0.51 4.01 3.90 2ctdA13 GLY 96 HA3 0.00 0.06 0.18 -0.51 4.01 3.74