============================================================================= 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 13 0.840 72.162 2.150 5.171 -99.200 -91.000 PHE 15 1.000 68.063 1.244 13.449 -99.200 -91.000 TYR 28 0.840 54.940 -0.812 13.617 -99.200 -91.000 PHE 43 1.000 57.951 4.241 15.723 -99.200 -91.000 TRP 59 1.040 62.263 6.085 21.522 -99.200 -91.000 TRP6 59 1.020 60.891 6.690 19.639 -99.200 -91.000 HIS 66 0.900 51.751 5.788 18.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1donA13 GLN 1 HA -0.00 -0.05 0.17 -0.75 4.36 3.72 1donA13 GLN 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 1donA13 GLN 1 HB3 -0.00 -0.00 -0.07 -0.04 2.02 1.91 1donA13 GLN 1 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1donA13 GLN 1 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 1donA13 GLN 1 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1donA13 GLN 1 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1donA13 PRO 2 HA -0.00 0.04 0.35 -0.51 4.44 4.32 1donA13 PRO 2 HB2 -0.00 -0.06 0.12 -0.04 2.28 2.29 1donA13 PRO 2 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1donA13 PRO 2 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1donA13 PRO 2 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1donA13 PRO 2 HD2 -0.00 0.26 0.11 -0.04 3.68 4.00 1donA13 PRO 2 HD3 -0.00 0.05 0.12 -0.04 3.65 3.78 1donA13 ASP 3 H -0.00 0.30 0.26 -0.55 8.40 8.41 1donA13 ASP 3 HA -0.00 0.12 0.57 -0.75 4.63 4.56 1donA13 ASP 3 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 1donA13 ASP 3 HB3 -0.00 -0.05 0.21 -0.04 2.70 2.82 1donA13 ALA 4 H -0.00 0.38 -0.80 -0.55 8.40 7.43 1donA13 ALA 4 HA -0.00 0.05 0.40 -0.75 4.34 4.03 1donA13 ALA 4 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 1donA13 ILE 5 H -0.00 0.18 0.05 -0.55 8.25 7.92 1donA13 ILE 5 HA -0.00 0.20 0.74 -0.75 4.18 4.36 1donA13 ILE 5 HB 0.00 -0.00 0.08 -0.04 1.89 1.92 1donA13 ILE 5 HG12 -0.00 0.01 0.03 -0.04 1.49 1.49 1donA13 ILE 5 HG13 -0.00 -0.06 -0.16 -0.04 1.21 0.94 1donA13 ILE 5 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 1donA13 ILE 5 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1donA13 ASN 6 H -0.00 0.03 -0.16 -0.55 8.53 7.85 1donA13 ASN 6 HA 0.00 0.18 0.66 -0.75 4.76 4.85 1donA13 ASN 6 HB2 -0.00 0.02 0.21 -0.04 2.88 3.07 1donA13 ASN 6 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1donA13 ASN 6 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1donA13 ASN 6 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1donA13 ALA 7 H -0.00 0.45 -0.51 -0.55 8.40 7.79 1donA13 ALA 7 HA -0.00 0.21 0.81 -0.75 4.34 4.60 1donA13 ALA 7 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.23 1donA13 PRO 8 HA -0.00 0.06 0.40 -0.51 4.44 4.39 1donA13 PRO 8 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 1donA13 PRO 8 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1donA13 PRO 8 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1donA13 PRO 8 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1donA13 PRO 8 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1donA13 PRO 8 HD3 -0.00 0.25 0.19 -0.04 3.65 4.04 1donA13 VAL 9 H -0.01 0.25 0.22 -0.55 8.24 8.15 1donA13 VAL 9 HA -0.02 0.08 0.59 -0.75 4.13 4.03 1donA13 VAL 9 HB -0.01 0.11 0.07 -0.04 2.12 2.25 1donA13 VAL 9 HG13 -0.01 0.01 0.11 -0.04 0.97 1.04 1donA13 VAL 9 HG23 -0.02 -0.03 -0.13 -0.04 0.95 0.74 1donA13 THR 10 H -0.03 0.27 0.13 -0.55 8.28 8.09 1donA13 THR 10 HA -0.05 0.02 0.38 -0.75 4.39 3.98 1donA13 THR 10 HB -0.05 -0.06 0.16 -0.04 4.32 4.34 1donA13 THR 10 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1donA13 CYS 11 H -0.12 0.15 0.25 -0.55 8.50 8.24 1donA13 CYS 11 HA -0.06 0.14 0.79 -0.75 4.58 4.69 1donA13 CYS 11 HB2 -0.18 0.07 0.09 -0.04 2.97 2.91 1donA13 CYS 11 HB3 -0.07 -0.06 0.21 -0.04 2.97 3.02 1donA13 CYS 12 H -0.12 0.23 0.16 -0.55 8.50 8.22 1donA13 CYS 12 HA -0.32 0.17 0.84 -0.75 4.58 4.52 1donA13 CYS 12 HB2 -0.11 0.11 -0.11 -0.04 2.97 2.81 1donA13 CYS 12 HB3 -0.18 -0.06 0.16 -0.04 2.97 2.85 1donA13 TYR 13 H -0.28 -0.01 0.22 -0.55 8.29 7.66 1donA13 TYR 13 HA -0.14 0.22 0.87 -0.75 4.56 4.75 1donA13 TYR 13 HB2 -0.11 -0.06 0.07 -0.04 3.06 2.92 1donA13 TYR 13 HB3 -0.09 0.01 0.03 -0.04 2.98 2.88 1donA13 TYR 13 HD2 -0.05 0.01 0.07 -0.04 7.15 7.14 1donA13 TYR 13 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1donA13 ASN 14 H -0.27 -0.07 0.22 -0.55 8.53 7.86 1donA13 ASN 14 HA -0.33 0.27 0.87 -0.75 4.76 4.81 1donA13 ASN 14 HB2 -0.08 -0.02 0.03 -0.04 2.88 2.77 1donA13 ASN 14 HB3 -0.05 -0.05 0.13 -0.04 2.79 2.77 1donA13 ASN 14 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1donA13 ASN 14 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67 1donA13 PHE 15 H 0.02 0.18 0.09 -0.55 8.34 8.08 1donA13 PHE 15 HA 0.11 0.46 0.75 -0.75 4.62 5.19 1donA13 PHE 15 HB2 0.10 -0.01 -0.00 -0.04 3.15 3.20 1donA13 PHE 15 HB3 0.13 -0.29 -0.04 -0.04 3.06 2.82 1donA13 PHE 15 HD2 0.05 -0.07 -0.38 -0.04 7.28 6.84 1donA13 PHE 15 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.15 1donA13 PHE 15 HZ 0.00 0.08 -0.23 -0.04 7.32 7.14 1donA13 THR 16 H 0.31 0.51 0.18 -0.55 8.28 8.74 1donA13 THR 16 HA 0.16 -0.02 0.43 -0.75 4.39 4.21 1donA13 THR 16 HB 0.19 0.03 0.14 -0.04 4.32 4.63 1donA13 THR 16 HG23 0.51 -0.00 0.02 -0.04 1.22 1.70 1donA13 ASN 17 H 0.15 0.16 0.35 -0.55 8.53 8.64 1donA13 ASN 17 HA 0.48 0.09 0.68 -0.75 4.76 5.26 1donA13 ASN 17 HB2 0.20 0.09 0.16 -0.04 2.88 3.30 1donA13 ASN 17 HB3 0.11 -0.01 0.14 -0.04 2.79 2.99 1donA13 ASN 17 HD21 0.10 0.03 0.07 -0.04 7.03 7.18 1donA13 ASN 17 HD22 0.11 -0.01 0.07 -0.04 7.74 7.87 1donA13 ARG 18 H -0.10 0.04 -0.46 -0.55 8.46 7.39 1donA13 ARG 18 HA -0.29 0.17 0.82 -0.75 4.34 4.28 1donA13 ARG 18 HB2 -0.18 -0.05 0.03 -0.04 1.90 1.67 1donA13 ARG 18 HB3 -0.27 0.06 -0.14 -0.04 1.80 1.41 1donA13 ARG 18 HG2 -0.12 0.06 -0.01 -0.04 1.67 1.56 1donA13 ARG 18 HG3 -0.07 -0.04 -0.08 -0.04 1.67 1.45 1donA13 ARG 18 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.12 1donA13 ARG 18 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.05 1donA13 LYS 19 H -0.51 0.16 0.08 -0.55 8.42 7.60 1donA13 LYS 19 HA -1.64 -0.02 0.28 -0.75 4.32 2.19 1donA13 LYS 19 HB2 -0.24 0.00 0.17 -0.04 1.87 1.76 1donA13 LYS 19 HB3 -0.13 0.03 0.02 -0.04 1.79 1.67 1donA13 LYS 19 HG2 -0.21 -0.04 0.04 -0.04 1.46 1.20 1donA13 LYS 19 HG3 -0.20 0.02 0.12 -0.04 1.46 1.36 1donA13 LYS 19 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1donA13 LYS 19 HD3 0.06 0.01 0.01 -0.04 1.68 1.73 1donA13 LYS 19 HE2 0.12 0.00 -0.03 -0.04 2.99 3.05 1donA13 LYS 19 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 1donA13 ILE 20 H -2.43 0.19 0.27 -0.55 8.25 5.74 1donA13 ILE 20 HA -0.30 0.00 0.51 -0.75 4.18 3.65 1donA13 ILE 20 HB -0.08 -0.03 0.14 -0.04 1.89 1.88 1donA13 ILE 20 HG12 -0.25 -0.04 -0.05 -0.04 1.49 1.11 1donA13 ILE 20 HG13 -0.34 0.11 0.08 -0.04 1.21 1.02 1donA13 ILE 20 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 1donA13 ILE 20 HD13 0.08 -0.01 0.02 -0.04 0.88 0.93 1donA13 SER 21 H -0.12 0.16 0.19 -0.55 8.46 8.14 1donA13 SER 21 HA -0.04 0.05 0.34 -0.75 4.49 4.09 1donA13 SER 21 HB2 -0.06 0.10 0.20 -0.04 3.95 4.14 1donA13 SER 21 HB3 -0.05 -0.20 0.12 -0.04 3.93 3.76 1donA13 VAL 22 H -0.02 0.15 0.17 -0.55 8.24 7.99 1donA13 VAL 22 HA 0.01 0.08 0.34 -0.75 4.13 3.81 1donA13 VAL 22 HB -0.19 0.01 0.12 -0.04 2.12 2.02 1donA13 VAL 22 HG13 -0.12 -0.03 0.04 -0.04 0.97 0.82 1donA13 VAL 22 HG23 -1.20 0.04 -0.08 -0.04 0.95 -0.33 1donA13 GLN 23 H -0.09 -0.12 -0.69 -0.55 8.47 7.03 1donA13 GLN 23 HA -0.08 0.18 0.37 -0.75 4.36 4.08 1donA13 GLN 23 HB2 -0.05 0.06 0.01 -0.04 2.15 2.14 1donA13 GLN 23 HB3 -0.05 -0.11 0.03 -0.04 2.02 1.85 1donA13 GLN 23 HG2 -0.03 -0.13 -0.12 -0.04 2.40 2.08 1donA13 GLN 23 HG3 -0.02 0.06 -0.41 -0.04 2.39 1.98 1donA13 GLN 23 HE21 -0.03 -0.07 -0.00 -0.04 6.97 6.83 1donA13 GLN 23 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 1donA13 ARG 24 H -0.03 0.11 -0.13 -0.55 8.46 7.85 1donA13 ARG 24 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1donA13 ARG 24 HB2 -0.01 0.11 -0.02 -0.04 1.90 1.94 1donA13 ARG 24 HB3 0.01 -0.11 0.06 -0.04 1.80 1.72 1donA13 ARG 24 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.61 1donA13 ARG 24 HG3 -0.03 -0.05 0.07 -0.04 1.67 1.61 1donA13 ARG 24 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.18 1donA13 ARG 24 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1donA13 LEU 25 H 0.01 0.22 -0.66 -0.55 8.37 7.39 1donA13 LEU 25 HA 0.12 -0.05 0.26 -0.75 4.35 3.92 1donA13 LEU 25 HB2 0.21 0.15 0.07 -0.04 1.64 2.02 1donA13 LEU 25 HB3 0.17 -0.00 -0.13 -0.04 1.64 1.64 1donA13 LEU 25 HG -0.02 0.14 -0.23 -0.04 1.64 1.49 1donA13 LEU 25 HD13 -0.72 0.00 -0.12 -0.04 0.93 0.05 1donA13 LEU 25 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1donA13 ALA 26 H 0.11 0.23 0.31 -0.55 8.40 8.50 1donA13 ALA 26 HA 0.08 0.06 0.45 -0.75 4.34 4.17 1donA13 ALA 26 HB3 0.07 -0.04 0.01 -0.04 1.41 1.41 1donA13 SER 27 H 0.19 0.26 -0.10 -0.55 8.46 8.26 1donA13 SER 27 HA 0.18 0.12 0.35 -0.75 4.49 4.39 1donA13 SER 27 HB2 0.10 -0.10 0.08 -0.04 3.95 3.99 1donA13 SER 27 HB3 0.10 0.17 0.16 -0.04 3.93 4.32 1donA13 TYR 28 H 0.21 0.31 0.14 -0.55 8.29 8.40 1donA13 TYR 28 HA 0.04 0.23 0.56 -0.75 4.56 4.64 1donA13 TYR 28 HB2 -0.00 -0.03 -0.13 -0.04 3.06 2.86 1donA13 TYR 28 HB3 0.12 0.02 -0.30 -0.04 2.98 2.78 1donA13 TYR 28 HD2 -0.29 -0.00 -0.08 -0.04 7.15 6.73 1donA13 TYR 28 HE2 -0.14 0.06 -0.02 -0.04 6.85 6.71 1donA13 ARG 29 H -0.36 0.12 -0.03 -0.55 8.46 7.64 1donA13 ARG 29 HA -0.60 0.24 0.85 -0.75 4.34 4.08 1donA13 ARG 29 HB2 -0.18 -0.07 0.17 -0.04 1.90 1.78 1donA13 ARG 29 HB3 -0.19 0.07 0.08 -0.04 1.80 1.72 1donA13 ARG 29 HG2 -0.13 0.15 -0.19 -0.04 1.67 1.46 1donA13 ARG 29 HG3 -0.11 -0.10 -0.44 -0.04 1.67 0.99 1donA13 ARG 29 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1donA13 ARG 29 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 1donA13 ARG 30 H -1.24 0.19 -0.02 -0.55 8.46 6.84 1donA13 ARG 30 HA -0.24 0.03 0.58 -0.75 4.34 3.96 1donA13 ARG 30 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 1donA13 ARG 30 HB3 -0.12 0.02 0.03 -0.04 1.80 1.68 1donA13 ARG 30 HG2 -0.07 0.02 -0.03 -0.04 1.67 1.54 1donA13 ARG 30 HG3 -0.05 0.12 0.19 -0.04 1.67 1.89 1donA13 ARG 30 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1donA13 ARG 30 HD3 0.08 -0.00 0.00 -0.04 3.22 3.26 1donA13 ILE 31 H -0.12 0.22 0.08 -0.55 8.25 7.88 1donA13 ILE 31 HA -0.09 0.13 0.74 -0.75 4.18 4.21 1donA13 ILE 31 HB -0.04 -0.13 0.00 -0.04 1.89 1.68 1donA13 ILE 31 HG12 -0.07 0.04 0.00 -0.04 1.49 1.42 1donA13 ILE 31 HG13 -0.08 0.01 -0.11 -0.04 1.21 0.99 1donA13 ILE 31 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.73 1donA13 ILE 31 HD13 -0.05 0.03 -0.33 -0.04 0.88 0.49 1donA13 THR 32 H -0.06 0.19 0.10 -0.55 8.28 7.96 1donA13 THR 32 HA -0.03 0.08 0.45 -0.75 4.39 4.14 1donA13 THR 32 HB -0.03 0.03 0.13 -0.04 4.32 4.41 1donA13 THR 32 HG23 -0.05 -0.02 -0.18 -0.04 1.22 0.93 1donA13 SER 33 H -0.03 0.11 0.05 -0.55 8.46 8.04 1donA13 SER 33 HA -0.03 0.10 0.40 -0.75 4.49 4.22 1donA13 SER 33 HB2 -0.03 0.07 0.16 -0.04 3.95 4.12 1donA13 SER 33 HB3 -0.02 -0.12 0.18 -0.04 3.93 3.92 1donA13 SER 34 H -0.01 -0.18 0.05 -0.55 8.46 7.78 1donA13 SER 34 HA -0.01 0.16 0.37 -0.75 4.49 4.25 1donA13 SER 34 HB2 -0.01 0.23 0.06 -0.04 3.95 4.19 1donA13 SER 34 HB3 -0.01 -0.11 -0.14 -0.04 3.93 3.63 1donA13 LYS 35 H -0.01 0.02 0.14 -0.55 8.42 8.01 1donA13 LYS 35 HA 0.00 0.22 0.63 -0.75 4.32 4.41 1donA13 LYS 35 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.85 1donA13 LYS 35 HB3 0.01 0.04 0.11 -0.04 1.79 1.90 1donA13 LYS 35 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.35 1donA13 LYS 35 HG3 0.00 0.07 0.05 -0.04 1.46 1.55 1donA13 LYS 35 HD2 0.00 0.08 -0.21 -0.04 1.69 1.51 1donA13 LYS 35 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1donA13 LYS 35 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1donA13 LYS 35 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1donA13 CYS 36 H -0.01 -0.25 -0.19 -0.55 8.50 7.51 1donA13 CYS 36 HA 0.00 0.10 0.36 -0.75 4.58 4.30 1donA13 CYS 36 HB2 -0.01 -0.06 -0.11 -0.04 2.97 2.75 1donA13 CYS 36 HB3 0.00 0.13 -0.08 -0.04 2.97 2.98 1donA13 PRO 37 HA 0.03 0.10 0.37 -0.51 4.44 4.43 1donA13 PRO 37 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 1donA13 PRO 37 HB3 0.05 0.01 0.14 -0.04 2.02 2.19 1donA13 PRO 37 HG2 0.11 0.05 0.12 -0.04 2.03 2.26 1donA13 PRO 37 HG3 0.08 0.03 0.13 -0.04 2.03 2.23 1donA13 PRO 37 HD2 0.03 0.01 0.25 -0.04 3.68 3.93 1donA13 PRO 37 HD3 0.03 0.25 0.27 -0.04 3.65 4.17 1donA13 LYS 38 H 0.06 0.05 -0.50 -0.55 8.42 7.48 1donA13 LYS 38 HA 0.04 0.09 0.66 -0.75 4.32 4.36 1donA13 LYS 38 HB2 0.23 -0.07 -0.09 -0.04 1.87 1.89 1donA13 LYS 38 HB3 0.19 0.08 -0.08 -0.04 1.79 1.93 1donA13 LYS 38 HG2 0.08 0.24 0.13 -0.04 1.46 1.86 1donA13 LYS 38 HG3 0.13 -0.05 -0.29 -0.04 1.46 1.21 1donA13 LYS 38 HD2 0.31 -0.03 -0.08 -0.04 1.69 1.85 1donA13 LYS 38 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 1donA13 LYS 38 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.98 1donA13 LYS 38 HE3 0.07 0.04 0.01 -0.04 2.99 3.06 1donA13 GLU 39 H -0.02 0.08 0.07 -0.55 8.60 8.18 1donA13 GLU 39 HA -0.02 0.20 0.48 -0.75 4.29 4.20 1donA13 GLU 39 HB2 -0.08 -0.08 0.05 -0.04 2.09 1.94 1donA13 GLU 39 HB3 -0.06 0.07 0.22 -0.04 1.99 2.18 1donA13 GLU 39 HG2 -0.04 0.04 0.05 -0.04 2.34 2.36 1donA13 GLU 39 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1donA13 ALA 40 H -0.08 0.41 0.33 -0.55 8.40 8.51 1donA13 ALA 40 HA -0.27 0.10 0.39 -0.75 4.34 3.81 1donA13 ALA 40 HB3 0.15 0.03 -0.20 -0.04 1.41 1.35 1donA13 VAL 41 H -0.10 0.08 0.28 -0.55 8.24 7.95 1donA13 VAL 41 HA -0.23 0.09 0.86 -0.75 4.13 4.10 1donA13 VAL 41 HB -0.43 0.15 0.11 -0.04 2.12 1.91 1donA13 VAL 41 HG13 -1.61 -0.01 -0.21 -0.04 0.97 -0.90 1donA13 VAL 41 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 1donA13 ILE 42 H -0.29 0.23 -0.39 -0.55 8.25 7.25 1donA13 ILE 42 HA -0.03 0.15 0.30 -0.75 4.18 3.84 1donA13 ILE 42 HB -0.14 -0.12 0.21 -0.04 1.89 1.79 1donA13 ILE 42 HG12 -0.15 0.02 -0.08 -0.04 1.49 1.23 1donA13 ILE 42 HG13 -0.10 0.08 -0.01 -0.04 1.21 1.13 1donA13 ILE 42 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1donA13 ILE 42 HD13 -0.04 -0.00 -0.24 -0.04 0.88 0.56 1donA13 PHE 43 H 0.04 0.76 0.01 -0.55 8.34 8.59 1donA13 PHE 43 HA 0.15 0.21 0.50 -0.75 4.62 4.73 1donA13 PHE 43 HB2 0.18 0.16 0.28 -0.04 3.15 3.73 1donA13 PHE 43 HB3 0.19 -0.03 0.07 -0.04 3.06 3.25 1donA13 PHE 43 HD2 0.19 0.14 -0.02 -0.04 7.28 7.55 1donA13 PHE 43 HE2 -0.40 -0.03 -0.11 -0.04 7.38 6.80 1donA13 PHE 43 HZ -0.34 -0.02 0.07 -0.04 7.32 6.99 1donA13 LYS 44 H 0.19 0.40 0.08 -0.55 8.42 8.53 1donA13 LYS 44 HA 0.11 -0.10 0.13 -0.75 4.32 3.70 1donA13 LYS 44 HB2 0.09 -0.00 -0.03 -0.04 1.87 1.88 1donA13 LYS 44 HB3 0.09 0.09 0.02 -0.04 1.79 1.95 1donA13 LYS 44 HG2 0.05 -0.08 -0.17 -0.04 1.46 1.23 1donA13 LYS 44 HG3 0.03 0.00 -0.08 -0.04 1.46 1.38 1donA13 LYS 44 HD2 0.04 0.03 -0.06 -0.04 1.69 1.65 1donA13 LYS 44 HD3 0.05 0.02 -0.10 -0.04 1.68 1.61 1donA13 LYS 44 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 1donA13 LYS 44 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1donA13 THR 45 H 0.12 0.27 0.03 -0.55 8.28 8.15 1donA13 THR 45 HA 0.10 0.19 0.46 -0.75 4.39 4.39 1donA13 THR 45 HB 0.05 -0.22 0.29 -0.04 4.32 4.40 1donA13 THR 45 HG23 0.10 0.06 0.02 -0.04 1.22 1.35 1donA13 ILE 46 H 0.04 0.10 0.29 -0.55 8.25 8.13 1donA13 ILE 46 HA 0.04 0.25 0.73 -0.75 4.18 4.45 1donA13 ILE 46 HB 0.02 0.01 0.05 -0.04 1.89 1.93 1donA13 ILE 46 HG12 0.02 -0.22 0.15 -0.04 1.49 1.41 1donA13 ILE 46 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 1donA13 ILE 46 HG23 0.02 0.05 -0.02 -0.04 0.93 0.94 1donA13 ILE 46 HD13 0.02 0.08 0.17 -0.04 0.88 1.10 1donA13 VAL 47 H 0.03 -0.00 0.04 -0.55 8.24 7.76 1donA13 VAL 47 HA 0.02 0.25 0.62 -0.75 4.13 4.27 1donA13 VAL 47 HB 0.02 -0.00 0.08 -0.04 2.12 2.18 1donA13 VAL 47 HG13 0.03 -0.06 -0.06 -0.04 0.97 0.84 1donA13 VAL 47 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1donA13 ALA 48 H 0.04 0.20 -1.09 -0.55 8.40 7.00 1donA13 ALA 48 HA 0.04 0.09 0.06 -0.75 4.34 3.78 1donA13 ALA 48 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 1donA13 LYS 49 H 0.05 -0.09 -0.52 -0.55 8.42 7.31 1donA13 LYS 49 HA 0.04 0.18 0.46 -0.75 4.32 4.25 1donA13 LYS 49 HB2 0.04 -0.11 0.03 -0.04 1.87 1.79 1donA13 LYS 49 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 1donA13 LYS 49 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 1donA13 LYS 49 HG3 0.03 0.09 -0.06 -0.04 1.46 1.47 1donA13 LYS 49 HD2 0.02 0.03 -0.02 -0.04 1.69 1.69 1donA13 LYS 49 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1donA13 LYS 49 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1donA13 LYS 49 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1donA13 GLU 50 H 0.04 0.46 0.04 -0.55 8.60 8.59 1donA13 GLU 50 HA 0.09 -0.02 -0.02 -0.75 4.29 3.58 1donA13 GLU 50 HB2 0.02 0.01 0.11 -0.04 2.09 2.20 1donA13 GLU 50 HB3 0.02 -0.04 -0.12 -0.04 1.99 1.81 1donA13 GLU 50 HG2 0.02 0.00 -0.11 -0.04 2.34 2.22 1donA13 GLU 50 HG3 0.03 0.07 -0.05 -0.04 2.34 2.35 1donA13 ILE 51 H 0.18 0.38 0.01 -0.55 8.25 8.26 1donA13 ILE 51 HA 0.12 0.12 0.93 -0.75 4.18 4.59 1donA13 ILE 51 HB 0.35 -0.07 0.14 -0.04 1.89 2.27 1donA13 ILE 51 HG12 0.13 0.10 -0.01 -0.04 1.49 1.68 1donA13 ILE 51 HG13 0.22 0.33 0.30 -0.04 1.21 2.02 1donA13 ILE 51 HG23 0.16 -0.03 0.04 -0.04 0.93 1.06 1donA13 ILE 51 HD13 0.17 -0.05 0.05 -0.04 0.88 1.01 1donA13 CYS 52 H 0.10 0.17 0.10 -0.55 8.50 8.33 1donA13 CYS 52 HA 0.10 0.22 0.42 -0.75 4.58 4.56 1donA13 CYS 52 HB2 0.06 -0.02 0.21 -0.04 2.97 3.18 1donA13 CYS 52 HB3 0.47 0.05 0.01 -0.04 2.97 3.46 1donA13 ALA 53 H 0.04 0.14 0.47 -0.55 8.40 8.51 1donA13 ALA 53 HA 0.39 0.06 0.90 -0.75 4.34 4.93 1donA13 ALA 53 HB3 0.32 0.03 0.02 -0.04 1.41 1.74 1donA13 ASP 54 H 0.08 0.16 0.00 -0.55 8.40 8.09 1donA13 ASP 54 HA -0.57 0.18 0.41 -0.75 4.63 3.89 1donA13 ASP 54 HB2 -0.23 0.08 0.05 -0.04 2.71 2.57 1donA13 ASP 54 HB3 -0.05 -0.04 0.11 -0.04 2.70 2.68 1donA13 PRO 55 HA -0.22 0.06 0.28 -0.51 4.44 4.05 1donA13 PRO 55 HB2 -0.13 0.07 -0.09 -0.04 2.28 2.09 1donA13 PRO 55 HB3 -0.14 0.04 0.02 -0.04 2.02 1.89 1donA13 PRO 55 HG2 -0.16 0.06 -0.05 -0.04 2.03 1.84 1donA13 PRO 55 HG3 -0.16 0.07 -0.08 -0.04 2.03 1.81 1donA13 PRO 55 HD2 -0.32 0.09 0.13 -0.04 3.68 3.54 1donA13 PRO 55 HD3 -0.33 0.29 0.31 -0.04 3.65 3.87 1donA13 LYS 56 H -0.17 0.05 -0.52 -0.55 8.42 7.22 1donA13 LYS 56 HA -0.09 0.18 0.50 -0.75 4.32 4.16 1donA13 LYS 56 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.68 1donA13 LYS 56 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 1donA13 LYS 56 HG2 -0.11 -0.08 -0.12 -0.04 1.46 1.11 1donA13 LYS 56 HG3 -0.08 0.02 -0.03 -0.04 1.46 1.34 1donA13 LYS 56 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1donA13 LYS 56 HD3 -0.06 0.04 -0.09 -0.04 1.68 1.52 1donA13 LYS 56 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 1donA13 LYS 56 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1donA13 GLN 57 H -0.17 0.27 -0.67 -0.55 8.47 7.35 1donA13 GLN 57 HA -0.01 0.18 0.65 -0.75 4.36 4.43 1donA13 GLN 57 HB2 -0.22 0.39 0.13 -0.04 2.15 2.42 1donA13 GLN 57 HB3 -0.34 -0.43 0.05 -0.04 2.02 1.26 1donA13 GLN 57 HG2 0.10 0.05 -0.01 -0.04 2.40 2.50 1donA13 GLN 57 HG3 0.37 0.05 0.05 -0.04 2.39 2.82 1donA13 GLN 57 HE21 0.09 0.07 0.03 -0.04 6.97 7.13 1donA13 GLN 57 HE22 0.11 0.03 0.08 -0.04 7.69 7.87 1donA13 LYS 58 H 0.07 0.18 0.17 -0.55 8.42 8.29 1donA13 LYS 58 HA -0.02 0.25 0.67 -0.75 4.32 4.47 1donA13 LYS 58 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 1donA13 LYS 58 HB3 0.09 -0.02 0.10 -0.04 1.79 1.92 1donA13 LYS 58 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 1donA13 LYS 58 HG3 0.08 -0.03 -0.09 -0.04 1.46 1.38 1donA13 LYS 58 HD2 0.02 -0.05 0.14 -0.04 1.69 1.76 1donA13 LYS 58 HD3 0.00 0.05 0.11 -0.04 1.68 1.80 1donA13 LYS 58 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1donA13 LYS 58 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1donA13 TRP 59 H 0.08 0.04 -0.06 -0.55 7.97 7.48 1donA13 TRP 59 HA 0.01 0.25 0.78 -0.75 4.62 4.91 1donA13 TRP 59 HB2 0.00 0.03 0.05 -0.04 3.23 3.27 1donA13 TRP 59 HB3 0.01 0.03 0.03 -0.04 3.23 3.27 1donA13 TRP 59 HD1 0.04 -0.01 -0.01 -0.04 7.22 7.19 1donA13 TRP 59 HE1 0.08 0.08 -0.06 -0.04 10.20 10.25 1donA13 TRP 59 HE3 -0.05 0.01 -0.21 -0.04 7.59 7.29 1donA13 TRP 59 HZ2 0.17 0.33 0.08 -0.04 7.44 7.98 1donA13 TRP 59 HZ3 -0.35 0.18 0.01 -0.04 7.13 6.93 1donA13 TRP 59 HH2 -0.01 0.04 0.03 -0.04 7.19 7.21 1donA13 VAL 60 H -0.97 0.04 -0.18 -0.55 8.24 6.58 1donA13 VAL 60 HA -0.99 0.08 0.47 -0.75 4.13 2.94 1donA13 VAL 60 HB -0.60 0.11 -0.02 -0.04 2.12 1.57 1donA13 VAL 60 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.63 1donA13 VAL 60 HG23 -1.71 -0.02 -0.09 -0.04 0.95 -0.91 1donA13 GLN 61 H -0.23 0.08 -0.61 -0.55 8.47 7.16 1donA13 GLN 61 HA -0.14 0.11 0.36 -0.75 4.36 3.94 1donA13 GLN 61 HB2 -0.07 0.01 -0.00 -0.04 2.15 2.05 1donA13 GLN 61 HB3 -0.07 0.01 -0.03 -0.04 2.02 1.89 1donA13 GLN 61 HG2 -0.14 0.01 -0.00 -0.04 2.40 2.22 1donA13 GLN 61 HG3 -0.08 0.06 0.03 -0.04 2.39 2.36 1donA13 GLN 61 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1donA13 GLN 61 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.56 1donA13 ASP 62 H -0.04 0.10 -0.60 -0.55 8.40 7.31 1donA13 ASP 62 HA -0.00 0.16 0.55 -0.75 4.63 4.58 1donA13 ASP 62 HB2 0.09 0.04 0.13 -0.04 2.71 2.93 1donA13 ASP 62 HB3 0.09 -0.02 -0.04 -0.04 2.70 2.69 1donA13 SER 63 H -0.02 0.35 -0.12 -0.55 8.46 8.13 1donA13 SER 63 HA 0.31 0.07 0.47 -0.75 4.49 4.59 1donA13 SER 63 HB2 -0.46 -0.04 0.07 -0.04 3.95 3.48 1donA13 SER 63 HB3 0.02 0.05 0.03 -0.04 3.93 4.00 1donA13 MET 64 H -0.03 0.46 0.00 -0.55 8.47 8.36 1donA13 MET 64 HA -0.18 0.01 0.27 -0.75 4.52 3.86 1donA13 MET 64 HB2 -0.77 -0.06 0.03 -0.04 2.15 1.31 1donA13 MET 64 HB3 -0.04 -0.01 0.09 -0.04 2.03 2.03 1donA13 MET 64 HG2 -0.18 0.18 0.02 -0.04 2.63 2.62 1donA13 MET 64 HG3 -0.29 0.02 -0.48 -0.04 2.56 1.77 1donA13 MET 64 HE3 -0.18 0.00 -0.23 -0.04 2.10 1.66 1donA13 ASP 65 H -0.21 0.11 -1.22 -0.55 8.40 6.53 1donA13 ASP 65 HA -0.17 0.08 0.52 -0.75 4.63 4.31 1donA13 ASP 65 HB2 -0.08 0.18 0.10 -0.04 2.71 2.87 1donA13 ASP 65 HB3 -0.04 -0.02 -0.06 -0.04 2.70 2.53 1donA13 HIS 66 H -0.26 0.43 -0.05 -0.55 8.41 7.99 1donA13 HIS 66 HA -0.01 0.10 0.41 -0.75 4.63 4.37 1donA13 HIS 66 HB2 -0.00 0.00 0.04 -0.04 3.26 3.27 1donA13 HIS 66 HB3 -0.01 -0.01 0.14 -0.04 3.20 3.27 1donA13 HIS 66 HD2 0.02 0.02 -0.49 -0.04 6.97 6.48 1donA13 HIS 66 HE1 -0.09 -0.17 0.07 -0.04 7.75 7.52 1donA13 LEU 67 H -0.70 0.36 -0.35 -0.55 8.37 7.15 1donA13 LEU 67 HA 0.12 0.15 0.29 -0.75 4.35 4.15 1donA13 LEU 67 HB2 -0.23 0.04 -0.06 -0.04 1.64 1.35 1donA13 LEU 67 HB3 0.13 -0.06 -0.11 -0.04 1.64 1.56 1donA13 LEU 67 HG -0.94 0.14 -0.12 -0.04 1.64 0.69 1donA13 LEU 67 HD13 0.35 -0.03 -0.38 -0.04 0.93 0.83 1donA13 LEU 67 HD23 0.39 0.03 -0.28 -0.04 0.89 0.99 1donA13 ASP 68 H -0.21 0.21 -0.61 -0.55 8.40 7.24 1donA13 ASP 68 HA -0.05 -0.02 0.40 -0.75 4.63 4.21 1donA13 ASP 68 HB2 -0.20 0.17 0.34 -0.04 2.71 2.99 1donA13 ASP 68 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 1donA13 LYS 69 H -0.01 0.23 -1.13 -0.55 8.42 6.96 1donA13 LYS 69 HA 0.01 0.10 0.76 -0.75 4.32 4.44 1donA13 LYS 69 HB2 0.02 -0.08 0.19 -0.04 1.87 1.96 1donA13 LYS 69 HB3 -0.00 -0.01 -0.12 -0.04 1.79 1.62 1donA13 LYS 69 HG2 0.03 0.16 0.14 -0.04 1.46 1.75 1donA13 LYS 69 HG3 0.04 -0.06 0.06 -0.04 1.46 1.46 1donA13 LYS 69 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 1donA13 LYS 69 HD3 0.02 -0.06 -0.27 -0.04 1.68 1.33 1donA13 LYS 69 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.88 1donA13 LYS 69 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1donA13 GLN 70 H 0.05 0.23 -0.09 -0.55 8.47 8.11 1donA13 GLN 70 HA 0.05 0.05 0.50 -0.75 4.36 4.20 1donA13 GLN 70 HB2 0.06 -0.09 0.20 -0.04 2.15 2.28 1donA13 GLN 70 HB3 0.09 0.10 -0.23 -0.04 2.02 1.94 1donA13 GLN 70 HG2 0.28 -0.11 -0.41 -0.04 2.40 2.12 1donA13 GLN 70 HG3 0.15 -0.04 -0.18 -0.04 2.39 2.27 1donA13 GLN 70 HE21 0.14 -0.04 -0.12 -0.04 6.97 6.92 1donA13 GLN 70 HE22 0.09 0.03 0.03 -0.04 7.69 7.80 1donA13 THR 71 H 0.05 0.09 0.11 -0.55 8.28 7.98 1donA13 THR 71 HA 0.07 0.27 0.95 -0.75 4.39 4.93 1donA13 THR 71 HB 0.11 0.03 0.11 -0.04 4.32 4.52 1donA13 THR 71 HG23 0.07 0.04 0.01 -0.04 1.22 1.29 1donA13 GLN 72 H 0.04 0.20 -0.19 -0.55 8.47 7.98 1donA13 GLN 72 HA 0.03 0.12 0.67 -0.75 4.36 4.41 1donA13 GLN 72 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.06 1donA13 GLN 72 HB3 0.03 0.08 -0.16 -0.04 2.02 1.92 1donA13 GLN 72 HG2 0.03 -0.09 -0.10 -0.04 2.40 2.20 1donA13 GLN 72 HG3 0.02 0.05 -0.03 -0.04 2.39 2.39 1donA13 GLN 72 HE21 0.02 0.04 -0.04 -0.04 6.97 6.94 1donA13 GLN 72 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1donA13 THR 73 H 0.02 0.13 -0.01 -0.55 8.28 7.87 1donA13 THR 73 HA 0.02 0.23 0.93 -0.75 4.39 4.81 1donA13 THR 73 HB 0.01 -0.07 0.16 -0.04 4.32 4.39 1donA13 THR 73 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1donA13 PRO 74 HA 0.01 0.01 0.28 -0.51 4.44 4.23 1donA13 PRO 74 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1donA13 PRO 74 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1donA13 PRO 74 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 1donA13 PRO 74 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1donA13 PRO 74 HD2 0.01 0.17 0.11 -0.04 3.68 3.94 1donA13 PRO 74 HD3 0.02 0.07 -0.63 -0.04 3.65 3.07 1donA13 LYS 75 H 0.01 0.04 0.09 -0.55 8.42 8.00 1donA13 LYS 75 HA 0.01 -0.04 0.38 -0.75 4.32 3.91 1donA13 LYS 75 HB2 0.01 -0.08 -0.20 -0.04 1.87 1.56 1donA13 LYS 75 HB3 0.01 0.18 0.19 -0.04 1.79 2.12 1donA13 LYS 75 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1donA13 LYS 75 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1donA13 LYS 75 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 1donA13 LYS 75 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1donA13 LYS 75 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1donA13 LYS 75 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1donA13 THR 76 H 0.01 0.08 -0.01 -0.55 8.28 7.81 1donA13 THR 76 HA 0.01 0.25 0.60 -0.75 4.39 4.49 1donA13 THR 76 HB 0.01 0.26 -0.22 -0.04 4.32 4.33 1donA13 THR 76 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12