============================================================================= 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 71.353 2.292 4.753 -99.200 -91.000 PHE 15 1.000 68.188 1.211 13.404 -99.200 -91.000 TYR 28 0.840 54.709 -0.566 14.395 -99.200 -91.000 PHE 43 1.000 58.118 4.464 15.963 -99.200 -91.000 TRP 59 1.040 62.612 6.071 21.641 -99.200 -91.000 TRP6 59 1.020 61.305 7.050 19.876 -99.200 -91.000 HIS 66 0.900 49.193 6.102 20.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1donA9 GLN 1 HA -0.00 -0.02 0.15 -0.75 4.36 3.74 1donA9 GLN 1 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1donA9 GLN 1 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1donA9 GLN 1 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 1donA9 GLN 1 HG3 -0.00 -0.00 0.02 -0.04 2.39 2.36 1donA9 GLN 1 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1donA9 GLN 1 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1donA9 PRO 2 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1donA9 PRO 2 HB2 0.00 -0.17 0.20 -0.04 2.28 2.28 1donA9 PRO 2 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1donA9 PRO 2 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1donA9 PRO 2 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1donA9 PRO 2 HD2 -0.00 0.06 0.12 -0.04 3.68 3.81 1donA9 PRO 2 HD3 0.00 0.24 0.13 -0.04 3.65 3.99 1donA9 ASP 3 H -0.00 0.36 0.30 -0.55 8.40 8.51 1donA9 ASP 3 HA -0.00 0.01 0.37 -0.75 4.63 4.25 1donA9 ASP 3 HB2 -0.00 -0.01 0.20 -0.04 2.71 2.86 1donA9 ASP 3 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.70 1donA9 ALA 4 H -0.00 0.30 0.30 -0.55 8.40 8.45 1donA9 ALA 4 HA -0.00 -0.02 0.26 -0.75 4.34 3.83 1donA9 ALA 4 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 1donA9 ILE 5 H -0.00 0.21 -0.21 -0.55 8.25 7.70 1donA9 ILE 5 HA 0.00 0.16 0.40 -0.75 4.18 3.99 1donA9 ILE 5 HB 0.00 -0.04 0.01 -0.04 1.89 1.82 1donA9 ILE 5 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1donA9 ILE 5 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 1donA9 ILE 5 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1donA9 ILE 5 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.71 1donA9 ASN 6 H 0.00 0.03 -0.18 -0.55 8.53 7.84 1donA9 ASN 6 HA 0.00 0.16 0.58 -0.75 4.76 4.75 1donA9 ASN 6 HB2 0.00 0.01 0.21 -0.04 2.88 3.06 1donA9 ASN 6 HB3 0.00 0.02 0.07 -0.04 2.79 2.85 1donA9 ASN 6 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1donA9 ASN 6 HD22 0.00 0.04 0.00 -0.04 7.74 7.74 1donA9 ALA 7 H 0.00 0.56 -0.49 -0.55 8.40 7.92 1donA9 ALA 7 HA -0.00 0.17 0.80 -0.75 4.34 4.55 1donA9 ALA 7 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29 1donA9 PRO 8 HA -0.00 0.05 0.37 -0.51 4.44 4.35 1donA9 PRO 8 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 1donA9 PRO 8 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 1donA9 PRO 8 HG2 -0.01 0.01 0.10 -0.04 2.03 2.10 1donA9 PRO 8 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1donA9 PRO 8 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1donA9 PRO 8 HD3 -0.00 0.25 0.18 -0.04 3.65 4.04 1donA9 VAL 9 H -0.00 0.23 0.28 -0.55 8.24 8.20 1donA9 VAL 9 HA -0.02 0.06 0.59 -0.75 4.13 4.01 1donA9 VAL 9 HB -0.00 0.12 0.05 -0.04 2.12 2.24 1donA9 VAL 9 HG13 0.00 -0.00 0.11 -0.04 0.97 1.03 1donA9 VAL 9 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.60 1donA9 THR 10 H -0.03 0.18 0.14 -0.55 8.28 8.02 1donA9 THR 10 HA -0.07 0.06 0.51 -0.75 4.39 4.14 1donA9 THR 10 HB -0.05 -0.06 0.21 -0.04 4.32 4.38 1donA9 THR 10 HG23 -0.07 0.00 -0.04 -0.04 1.22 1.07 1donA9 CYS 11 H -0.13 0.20 0.21 -0.55 8.50 8.24 1donA9 CYS 11 HA -0.09 0.14 0.85 -0.75 4.58 4.73 1donA9 CYS 11 HB2 -0.15 0.09 0.10 -0.04 2.97 2.97 1donA9 CYS 11 HB3 -0.06 -0.05 0.21 -0.04 2.97 3.04 1donA9 CYS 12 H -0.17 0.24 0.17 -0.55 8.50 8.18 1donA9 CYS 12 HA -0.44 0.16 0.81 -0.75 4.58 4.36 1donA9 CYS 12 HB2 -0.41 0.13 -0.09 -0.04 2.97 2.56 1donA9 CYS 12 HB3 -0.41 -0.09 0.15 -0.04 2.97 2.58 1donA9 TYR 13 H -0.34 -0.01 0.20 -0.55 8.29 7.59 1donA9 TYR 13 HA -0.06 0.22 0.85 -0.75 4.56 4.82 1donA9 TYR 13 HB2 -0.08 -0.08 0.08 -0.04 3.06 2.93 1donA9 TYR 13 HB3 -0.04 0.01 0.02 -0.04 2.98 2.94 1donA9 TYR 13 HD2 -0.03 0.02 0.08 -0.04 7.15 7.18 1donA9 TYR 13 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1donA9 ASN 14 H -0.20 -0.07 0.20 -0.55 8.53 7.91 1donA9 ASN 14 HA 0.03 0.27 0.87 -0.75 4.76 5.18 1donA9 ASN 14 HB2 -0.04 -0.02 0.05 -0.04 2.88 2.84 1donA9 ASN 14 HB3 0.04 -0.09 0.15 -0.04 2.79 2.85 1donA9 ASN 14 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1donA9 ASN 14 HD22 0.04 0.05 -0.05 -0.04 7.74 7.75 1donA9 PHE 15 H 0.16 0.17 0.08 -0.55 8.34 8.20 1donA9 PHE 15 HA 0.11 0.47 0.69 -0.75 4.62 5.14 1donA9 PHE 15 HB2 0.11 -0.01 -0.00 -0.04 3.15 3.21 1donA9 PHE 15 HB3 0.14 -0.30 -0.01 -0.04 3.06 2.84 1donA9 PHE 15 HD2 0.06 -0.15 -0.50 -0.04 7.28 6.64 1donA9 PHE 15 HE2 0.03 0.10 -0.14 -0.04 7.38 7.32 1donA9 PHE 15 HZ 0.02 0.06 -0.21 -0.04 7.32 7.16 1donA9 THR 16 H 0.26 0.54 0.19 -0.55 8.28 8.71 1donA9 THR 16 HA 0.16 -0.03 0.45 -0.75 4.39 4.21 1donA9 THR 16 HB 0.20 0.02 0.13 -0.04 4.32 4.63 1donA9 THR 16 HG23 0.50 0.00 0.00 -0.04 1.22 1.69 1donA9 ASN 17 H 0.12 0.13 0.36 -0.55 8.53 8.59 1donA9 ASN 17 HA 0.36 0.12 0.76 -0.75 4.76 5.24 1donA9 ASN 17 HB2 0.16 0.09 0.17 -0.04 2.88 3.26 1donA9 ASN 17 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1donA9 ASN 17 HD21 0.05 0.01 0.05 -0.04 7.03 7.10 1donA9 ASN 17 HD22 0.05 -0.01 0.07 -0.04 7.74 7.81 1donA9 ARG 18 H -0.18 -0.03 -0.30 -0.55 8.46 7.40 1donA9 ARG 18 HA -0.36 0.20 0.67 -0.75 4.34 4.10 1donA9 ARG 18 HB2 -0.23 -0.04 0.06 -0.04 1.90 1.65 1donA9 ARG 18 HB3 -0.35 -0.00 -0.07 -0.04 1.80 1.33 1donA9 ARG 18 HG2 -0.17 0.02 0.04 -0.04 1.67 1.51 1donA9 ARG 18 HG3 -0.14 0.03 -0.05 -0.04 1.67 1.47 1donA9 ARG 18 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1donA9 ARG 18 HD3 -0.10 0.04 -0.01 -0.04 3.22 3.11 1donA9 LYS 19 H -0.48 0.17 0.04 -0.55 8.42 7.58 1donA9 LYS 19 HA -1.36 0.14 0.57 -0.75 4.32 2.91 1donA9 LYS 19 HB2 -0.21 -0.01 0.17 -0.04 1.87 1.79 1donA9 LYS 19 HB3 -0.09 0.04 0.08 -0.04 1.79 1.78 1donA9 LYS 19 HG2 -0.32 -0.07 0.06 -0.04 1.46 1.10 1donA9 LYS 19 HG3 -0.12 0.04 0.04 -0.04 1.46 1.38 1donA9 LYS 19 HD2 0.10 0.00 -0.02 -0.04 1.69 1.73 1donA9 LYS 19 HD3 -0.41 0.02 -0.19 -0.04 1.68 1.06 1donA9 LYS 19 HE2 0.09 -0.06 -0.03 -0.04 2.99 2.95 1donA9 LYS 19 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.92 1donA9 ILE 20 H -1.60 0.41 -0.45 -0.55 8.25 6.07 1donA9 ILE 20 HA -0.19 -0.06 0.29 -0.75 4.18 3.46 1donA9 ILE 20 HB 0.06 0.04 0.04 -0.04 1.89 1.98 1donA9 ILE 20 HG12 -0.09 -0.01 -0.00 -0.04 1.49 1.35 1donA9 ILE 20 HG13 -0.22 -0.06 -0.05 -0.04 1.21 0.84 1donA9 ILE 20 HG23 0.05 0.01 -0.25 -0.04 0.93 0.71 1donA9 ILE 20 HD13 0.12 0.01 -0.00 -0.04 0.88 0.96 1donA9 SER 21 H -0.06 0.06 0.19 -0.55 8.46 8.10 1donA9 SER 21 HA -0.01 0.09 0.41 -0.75 4.49 4.23 1donA9 SER 21 HB2 -0.03 0.06 0.21 -0.04 3.95 4.15 1donA9 SER 21 HB3 -0.01 -0.21 0.13 -0.04 3.93 3.79 1donA9 VAL 22 H -0.01 0.17 0.19 -0.55 8.24 8.04 1donA9 VAL 22 HA -0.05 0.07 0.32 -0.75 4.13 3.72 1donA9 VAL 22 HB -0.06 0.01 0.11 -0.04 2.12 2.14 1donA9 VAL 22 HG13 -0.20 -0.04 -0.03 -0.04 0.97 0.66 1donA9 VAL 22 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 1donA9 GLN 23 H -0.02 -0.09 -0.63 -0.55 8.47 7.18 1donA9 GLN 23 HA 0.03 0.19 0.34 -0.75 4.36 4.16 1donA9 GLN 23 HB2 -0.00 0.07 0.01 -0.04 2.15 2.18 1donA9 GLN 23 HB3 -0.02 -0.11 0.03 -0.04 2.02 1.89 1donA9 GLN 23 HG2 0.00 -0.13 -0.14 -0.04 2.40 2.09 1donA9 GLN 23 HG3 0.01 0.07 -0.43 -0.04 2.39 2.00 1donA9 GLN 23 HE21 0.01 0.05 -0.04 -0.04 6.97 6.94 1donA9 GLN 23 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 1donA9 ARG 24 H 0.00 0.10 -0.19 -0.55 8.46 7.82 1donA9 ARG 24 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 1donA9 ARG 24 HB2 0.01 0.15 -0.02 -0.04 1.90 2.00 1donA9 ARG 24 HB3 0.02 -0.13 0.06 -0.04 1.80 1.71 1donA9 ARG 24 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 1donA9 ARG 24 HG3 -0.01 -0.08 0.07 -0.04 1.67 1.61 1donA9 ARG 24 HD2 0.01 -0.06 0.07 -0.04 3.22 3.20 1donA9 ARG 24 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1donA9 LEU 25 H 0.01 0.19 -0.75 -0.55 8.37 7.28 1donA9 LEU 25 HA 0.09 -0.05 0.18 -0.75 4.35 3.81 1donA9 LEU 25 HB2 0.02 0.22 0.08 -0.04 1.64 1.92 1donA9 LEU 25 HB3 0.11 0.01 -0.11 -0.04 1.64 1.62 1donA9 LEU 25 HG -0.10 0.11 -0.15 -0.04 1.64 1.46 1donA9 LEU 25 HD13 -1.11 -0.01 -0.11 -0.04 0.93 -0.35 1donA9 LEU 25 HD23 -0.09 -0.03 -0.18 -0.04 0.89 0.55 1donA9 ALA 26 H 0.09 0.21 0.35 -0.55 8.40 8.50 1donA9 ALA 26 HA 0.07 0.03 0.38 -0.75 4.34 4.07 1donA9 ALA 26 HB3 0.06 -0.06 0.04 -0.04 1.41 1.41 1donA9 SER 27 H 0.16 0.25 -0.25 -0.55 8.46 8.07 1donA9 SER 27 HA 0.14 0.13 0.39 -0.75 4.49 4.40 1donA9 SER 27 HB2 0.07 -0.02 -0.30 -0.04 3.95 3.66 1donA9 SER 27 HB3 0.07 -0.10 -0.01 -0.04 3.93 3.85 1donA9 TYR 28 H 0.17 0.28 0.11 -0.55 8.29 8.30 1donA9 TYR 28 HA 0.01 0.23 0.59 -0.75 4.56 4.64 1donA9 TYR 28 HB2 0.06 -0.03 -0.12 -0.04 3.06 2.93 1donA9 TYR 28 HB3 0.14 0.03 -0.30 -0.04 2.98 2.81 1donA9 TYR 28 HD2 -0.25 -0.01 -0.09 -0.04 7.15 6.75 1donA9 TYR 28 HE2 -0.10 0.05 -0.02 -0.04 6.85 6.73 1donA9 ARG 29 H -0.34 0.16 -0.01 -0.55 8.46 7.72 1donA9 ARG 29 HA -0.58 0.27 0.90 -0.75 4.34 4.17 1donA9 ARG 29 HB2 -0.17 0.01 0.02 -0.04 1.90 1.72 1donA9 ARG 29 HB3 -0.19 -0.04 0.15 -0.04 1.80 1.68 1donA9 ARG 29 HG2 -0.21 0.08 0.07 -0.04 1.67 1.56 1donA9 ARG 29 HG3 -0.13 0.02 -0.05 -0.04 1.67 1.47 1donA9 ARG 29 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1donA9 ARG 29 HD3 -0.12 -0.03 -0.05 -0.04 3.22 2.98 1donA9 ARG 30 H -1.15 0.23 -0.04 -0.55 8.46 6.95 1donA9 ARG 30 HA -0.20 0.05 0.65 -0.75 4.34 4.08 1donA9 ARG 30 HB2 0.02 -0.05 0.15 -0.04 1.90 1.99 1donA9 ARG 30 HB3 -0.11 -0.00 0.17 -0.04 1.80 1.82 1donA9 ARG 30 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1donA9 ARG 30 HG3 -0.04 0.30 0.10 -0.04 1.67 1.99 1donA9 ARG 30 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1donA9 ARG 30 HD3 0.18 -0.08 0.04 -0.04 3.22 3.31 1donA9 ILE 31 H -0.11 0.02 0.05 -0.55 8.25 7.66 1donA9 ILE 31 HA -0.09 0.08 0.47 -0.75 4.18 3.89 1donA9 ILE 31 HB -0.04 -0.12 -0.05 -0.04 1.89 1.64 1donA9 ILE 31 HG12 -0.08 0.05 0.03 -0.04 1.49 1.44 1donA9 ILE 31 HG13 -0.10 -0.02 -0.03 -0.04 1.21 1.02 1donA9 ILE 31 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1donA9 ILE 31 HD13 -0.09 0.00 -0.23 -0.04 0.88 0.52 1donA9 THR 32 H -0.04 0.02 0.19 -0.55 8.28 7.90 1donA9 THR 32 HA -0.01 0.03 0.28 -0.75 4.39 3.94 1donA9 THR 32 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 1donA9 THR 32 HG23 -0.02 -0.04 0.16 -0.04 1.22 1.28 1donA9 SER 33 H -0.02 0.02 0.19 -0.55 8.46 8.10 1donA9 SER 33 HA -0.02 0.11 0.49 -0.75 4.49 4.31 1donA9 SER 33 HB2 -0.03 0.09 0.18 -0.04 3.95 4.15 1donA9 SER 33 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.82 1donA9 SER 34 H -0.01 0.15 0.20 -0.55 8.46 8.25 1donA9 SER 34 HA -0.00 0.14 0.38 -0.75 4.49 4.25 1donA9 SER 34 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 1donA9 SER 34 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1donA9 LYS 35 H -0.00 -0.12 -0.56 -0.55 8.42 7.18 1donA9 LYS 35 HA 0.01 0.22 0.73 -0.75 4.32 4.51 1donA9 LYS 35 HB2 -0.00 -0.08 0.01 -0.04 1.87 1.76 1donA9 LYS 35 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.69 1donA9 LYS 35 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1donA9 LYS 35 HG3 0.00 0.06 0.05 -0.04 1.46 1.53 1donA9 LYS 35 HD2 0.01 -0.02 0.14 -0.04 1.69 1.79 1donA9 LYS 35 HD3 0.01 0.05 0.08 -0.04 1.68 1.77 1donA9 LYS 35 HE2 0.01 0.05 0.06 -0.04 2.99 3.06 1donA9 LYS 35 HE3 0.01 -0.04 0.04 -0.04 2.99 2.97 1donA9 CYS 36 H -0.00 0.09 -0.31 -0.55 8.50 7.73 1donA9 CYS 36 HA 0.01 0.10 0.47 -0.75 4.58 4.40 1donA9 CYS 36 HB2 0.00 0.08 0.03 -0.04 2.97 3.04 1donA9 CYS 36 HB3 0.01 0.05 -0.03 -0.04 2.97 2.96 1donA9 PRO 37 HA 0.04 0.10 0.34 -0.51 4.44 4.41 1donA9 PRO 37 HB2 0.09 0.01 -0.04 -0.04 2.28 2.29 1donA9 PRO 37 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 1donA9 PRO 37 HG2 0.12 0.04 0.11 -0.04 2.03 2.26 1donA9 PRO 37 HG3 0.09 0.04 0.12 -0.04 2.03 2.23 1donA9 PRO 37 HD2 0.05 0.00 0.26 -0.04 3.68 3.94 1donA9 PRO 37 HD3 0.05 0.30 0.31 -0.04 3.65 4.27 1donA9 LYS 38 H 0.07 0.07 -0.41 -0.55 8.42 7.60 1donA9 LYS 38 HA 0.05 0.10 0.66 -0.75 4.32 4.37 1donA9 LYS 38 HB2 0.24 -0.06 -0.08 -0.04 1.87 1.93 1donA9 LYS 38 HB3 0.16 0.05 -0.07 -0.04 1.79 1.89 1donA9 LYS 38 HG2 0.06 0.23 0.09 -0.04 1.46 1.79 1donA9 LYS 38 HG3 0.12 -0.07 -0.37 -0.04 1.46 1.09 1donA9 LYS 38 HD2 0.12 -0.02 -0.08 -0.04 1.69 1.67 1donA9 LYS 38 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1donA9 LYS 38 HE2 0.13 0.00 -0.06 -0.04 2.99 3.02 1donA9 LYS 38 HE3 0.12 -0.03 -0.04 -0.04 2.99 3.00 1donA9 GLU 39 H 0.02 0.09 0.04 -0.55 8.60 8.20 1donA9 GLU 39 HA 0.02 0.03 0.21 -0.75 4.29 3.80 1donA9 GLU 39 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 1donA9 GLU 39 HB3 -0.01 0.18 0.20 -0.04 1.99 2.33 1donA9 GLU 39 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1donA9 GLU 39 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.32 1donA9 ALA 40 H 0.01 0.48 0.21 -0.55 8.40 8.55 1donA9 ALA 40 HA 0.14 0.12 0.38 -0.75 4.34 4.23 1donA9 ALA 40 HB3 0.22 0.04 -0.20 -0.04 1.41 1.42 1donA9 VAL 41 H 0.02 0.07 0.28 -0.55 8.24 8.06 1donA9 VAL 41 HA -0.22 0.10 0.77 -0.75 4.13 4.03 1donA9 VAL 41 HB -0.35 0.10 0.07 -0.04 2.12 1.90 1donA9 VAL 41 HG13 -1.62 -0.02 -0.25 -0.04 0.97 -0.97 1donA9 VAL 41 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 1donA9 ILE 42 H -0.27 0.38 -0.27 -0.55 8.25 7.54 1donA9 ILE 42 HA -0.07 0.11 0.30 -0.75 4.18 3.76 1donA9 ILE 42 HB -0.14 -0.11 0.24 -0.04 1.89 1.84 1donA9 ILE 42 HG12 -0.15 0.03 0.06 -0.04 1.49 1.38 1donA9 ILE 42 HG13 -0.13 0.06 0.06 -0.04 1.21 1.16 1donA9 ILE 42 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1donA9 ILE 42 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1donA9 PHE 43 H 0.04 0.75 0.05 -0.55 8.34 8.62 1donA9 PHE 43 HA 0.12 0.25 0.53 -0.75 4.62 4.76 1donA9 PHE 43 HB2 0.13 0.19 0.30 -0.04 3.15 3.72 1donA9 PHE 43 HB3 0.13 -0.03 0.10 -0.04 3.06 3.22 1donA9 PHE 43 HD2 0.13 0.16 -0.00 -0.04 7.28 7.52 1donA9 PHE 43 HE2 -0.30 -0.01 -0.13 -0.04 7.38 6.90 1donA9 PHE 43 HZ -0.31 -0.17 0.05 -0.04 7.32 6.85 1donA9 LYS 44 H 0.15 0.45 -0.02 -0.55 8.42 8.45 1donA9 LYS 44 HA 0.09 -0.11 0.06 -0.75 4.32 3.61 1donA9 LYS 44 HB2 0.07 0.01 -0.03 -0.04 1.87 1.88 1donA9 LYS 44 HB3 0.07 0.10 0.01 -0.04 1.79 1.93 1donA9 LYS 44 HG2 0.04 -0.07 -0.18 -0.04 1.46 1.20 1donA9 LYS 44 HG3 0.02 -0.00 -0.08 -0.04 1.46 1.35 1donA9 LYS 44 HD2 0.04 0.02 -0.11 -0.04 1.69 1.60 1donA9 LYS 44 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1donA9 LYS 44 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.89 1donA9 LYS 44 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1donA9 THR 45 H 0.10 0.29 0.01 -0.55 8.28 8.14 1donA9 THR 45 HA 0.09 0.19 0.37 -0.75 4.39 4.29 1donA9 THR 45 HB 0.05 -0.26 0.27 -0.04 4.32 4.35 1donA9 THR 45 HG23 0.09 0.05 0.01 -0.04 1.22 1.33 1donA9 ILE 46 H 0.04 0.07 0.28 -0.55 8.25 8.09 1donA9 ILE 46 HA 0.04 0.26 0.77 -0.75 4.18 4.49 1donA9 ILE 46 HB 0.02 0.01 0.06 -0.04 1.89 1.94 1donA9 ILE 46 HG12 0.02 -0.21 0.16 -0.04 1.49 1.42 1donA9 ILE 46 HG13 0.02 0.02 0.01 -0.04 1.21 1.23 1donA9 ILE 46 HG23 0.03 0.07 0.00 -0.04 0.93 0.99 1donA9 ILE 46 HD13 0.02 0.08 0.17 -0.04 0.88 1.11 1donA9 VAL 47 H 0.03 -0.01 0.04 -0.55 8.24 7.75 1donA9 VAL 47 HA 0.02 0.25 0.62 -0.75 4.13 4.26 1donA9 VAL 47 HB 0.02 -0.00 0.09 -0.04 2.12 2.18 1donA9 VAL 47 HG13 0.02 -0.06 -0.06 -0.04 0.97 0.83 1donA9 VAL 47 HG23 0.01 0.02 0.09 -0.04 0.95 1.04 1donA9 ALA 48 H 0.03 0.20 -1.11 -0.55 8.40 6.99 1donA9 ALA 48 HA 0.03 0.09 0.06 -0.75 4.34 3.77 1donA9 ALA 48 HB3 0.02 0.02 -0.08 -0.04 1.41 1.32 1donA9 LYS 49 H 0.04 -0.08 -0.53 -0.55 8.42 7.29 1donA9 LYS 49 HA 0.03 0.19 0.48 -0.75 4.32 4.26 1donA9 LYS 49 HB2 0.04 -0.11 0.03 -0.04 1.87 1.78 1donA9 LYS 49 HB3 0.05 -0.01 0.12 -0.04 1.79 1.91 1donA9 LYS 49 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 1donA9 LYS 49 HG3 0.02 0.09 -0.06 -0.04 1.46 1.46 1donA9 LYS 49 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1donA9 LYS 49 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1donA9 LYS 49 HE2 0.03 -0.06 0.02 -0.04 2.99 2.93 1donA9 LYS 49 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1donA9 GLU 50 H 0.03 0.45 0.03 -0.55 8.60 8.56 1donA9 GLU 50 HA 0.07 -0.02 -0.06 -0.75 4.29 3.52 1donA9 GLU 50 HB2 -0.00 0.03 0.11 -0.04 2.09 2.18 1donA9 GLU 50 HB3 -0.01 -0.05 -0.13 -0.04 1.99 1.77 1donA9 GLU 50 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1donA9 GLU 50 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 1donA9 ILE 51 H 0.15 0.35 -0.02 -0.55 8.25 8.18 1donA9 ILE 51 HA 0.07 0.14 0.92 -0.75 4.18 4.56 1donA9 ILE 51 HB 0.32 -0.07 0.16 -0.04 1.89 2.27 1donA9 ILE 51 HG12 0.11 0.08 -0.06 -0.04 1.49 1.58 1donA9 ILE 51 HG13 0.20 0.35 0.29 -0.04 1.21 2.00 1donA9 ILE 51 HG23 0.14 -0.03 0.02 -0.04 0.93 1.02 1donA9 ILE 51 HD13 0.17 -0.05 0.04 -0.04 0.88 0.99 1donA9 CYS 52 H -0.01 0.19 0.08 -0.55 8.50 8.20 1donA9 CYS 52 HA -0.02 0.19 0.39 -0.75 4.58 4.38 1donA9 CYS 52 HB2 -0.21 -0.06 0.19 -0.04 2.97 2.85 1donA9 CYS 52 HB3 -0.25 0.09 0.01 -0.04 2.97 2.78 1donA9 ALA 53 H 0.05 0.16 0.50 -0.55 8.40 8.57 1donA9 ALA 53 HA 0.44 0.04 0.97 -0.75 4.34 5.03 1donA9 ALA 53 HB3 0.38 0.03 0.05 -0.04 1.41 1.83 1donA9 ASP 54 H 0.32 0.18 0.03 -0.55 8.40 8.38 1donA9 ASP 54 HA -0.19 0.21 0.49 -0.75 4.63 4.39 1donA9 ASP 54 HB2 -0.37 0.07 0.04 -0.04 2.71 2.41 1donA9 ASP 54 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.73 1donA9 PRO 55 HA -0.10 0.02 0.28 -0.51 4.44 4.13 1donA9 PRO 55 HB2 -0.05 0.07 -0.07 -0.04 2.28 2.19 1donA9 PRO 55 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 1donA9 PRO 55 HG2 -0.05 0.06 -0.03 -0.04 2.03 1.96 1donA9 PRO 55 HG3 -0.03 0.12 -0.03 -0.04 2.03 2.04 1donA9 PRO 55 HD2 -0.13 0.09 0.12 -0.04 3.68 3.72 1donA9 PRO 55 HD3 -0.02 0.34 0.30 -0.04 3.65 4.22 1donA9 LYS 56 H -0.09 0.04 -0.59 -0.55 8.42 7.22 1donA9 LYS 56 HA -0.04 0.16 0.47 -0.75 4.32 4.15 1donA9 LYS 56 HB2 -0.07 -0.03 -0.04 -0.04 1.87 1.68 1donA9 LYS 56 HB3 -0.04 0.02 0.10 -0.04 1.79 1.84 1donA9 LYS 56 HG2 -0.07 -0.06 -0.12 -0.04 1.46 1.17 1donA9 LYS 56 HG3 -0.09 0.02 -0.03 -0.04 1.46 1.32 1donA9 LYS 56 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1donA9 LYS 56 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1donA9 LYS 56 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1donA9 LYS 56 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1donA9 GLN 57 H -0.07 0.25 -0.60 -0.55 8.47 7.51 1donA9 GLN 57 HA 0.07 0.18 0.66 -0.75 4.36 4.51 1donA9 GLN 57 HB2 -0.01 0.35 0.17 -0.04 2.15 2.61 1donA9 GLN 57 HB3 -0.04 -0.42 0.07 -0.04 2.02 1.59 1donA9 GLN 57 HG2 0.56 0.08 0.08 -0.04 2.40 3.07 1donA9 GLN 57 HG3 0.34 -0.05 0.13 -0.04 2.39 2.76 1donA9 GLN 57 HE21 0.07 0.02 -0.04 -0.04 6.97 6.98 1donA9 GLN 57 HE22 0.13 0.01 0.03 -0.04 7.69 7.82 1donA9 LYS 58 H 0.15 0.18 0.17 -0.55 8.42 8.37 1donA9 LYS 58 HA 0.01 0.24 0.65 -0.75 4.32 4.46 1donA9 LYS 58 HB2 0.05 0.08 0.06 -0.04 1.87 2.01 1donA9 LYS 58 HB3 0.11 -0.02 0.09 -0.04 1.79 1.92 1donA9 LYS 58 HG2 0.05 0.03 0.01 -0.04 1.46 1.50 1donA9 LYS 58 HG3 0.08 -0.02 -0.09 -0.04 1.46 1.39 1donA9 LYS 58 HD2 0.03 -0.04 0.12 -0.04 1.69 1.76 1donA9 LYS 58 HD3 0.02 0.04 0.09 -0.04 1.68 1.79 1donA9 LYS 58 HE2 0.02 -0.00 0.00 -0.04 2.99 2.98 1donA9 LYS 58 HE3 0.02 0.01 0.00 -0.04 2.99 2.97 1donA9 TRP 59 H 0.25 0.02 -0.09 -0.55 7.97 7.60 1donA9 TRP 59 HA -0.00 0.25 0.74 -0.75 4.62 4.85 1donA9 TRP 59 HB2 -0.02 0.04 0.03 -0.04 3.23 3.25 1donA9 TRP 59 HB3 0.00 0.01 0.01 -0.04 3.23 3.21 1donA9 TRP 59 HD1 0.03 -0.09 0.03 -0.04 7.22 7.15 1donA9 TRP 59 HE1 0.09 0.05 0.04 -0.04 10.20 10.34 1donA9 TRP 59 HE3 -0.09 0.01 -0.21 -0.04 7.59 7.27 1donA9 TRP 59 HZ2 0.15 0.25 0.11 -0.04 7.44 7.91 1donA9 TRP 59 HZ3 -0.28 0.20 -0.08 -0.04 7.13 6.92 1donA9 TRP 59 HH2 -0.07 -0.03 0.00 -0.04 7.19 7.06 1donA9 VAL 60 H -0.99 0.03 -0.14 -0.55 8.24 6.58 1donA9 VAL 60 HA -1.00 0.08 0.47 -0.75 4.13 2.93 1donA9 VAL 60 HB -0.46 0.08 0.04 -0.04 2.12 1.74 1donA9 VAL 60 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.65 1donA9 VAL 60 HG23 -1.34 0.00 -0.04 -0.04 0.95 -0.47 1donA9 GLN 61 H -0.21 0.27 -0.32 -0.55 8.47 7.67 1donA9 GLN 61 HA -0.10 0.04 0.24 -0.75 4.36 3.79 1donA9 GLN 61 HB2 -0.06 -0.00 0.01 -0.04 2.15 2.07 1donA9 GLN 61 HB3 -0.05 0.00 -0.05 -0.04 2.02 1.89 1donA9 GLN 61 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.29 1donA9 GLN 61 HG3 -0.08 0.16 0.11 -0.04 2.39 2.54 1donA9 GLN 61 HE21 -0.04 0.17 0.04 -0.04 6.97 7.10 1donA9 GLN 61 HE22 -0.02 -0.08 -0.08 -0.04 7.69 7.47 1donA9 ASP 62 H -0.09 0.05 -1.09 -0.55 8.40 6.72 1donA9 ASP 62 HA -0.02 0.12 0.57 -0.75 4.63 4.55 1donA9 ASP 62 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1donA9 ASP 62 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 1donA9 SER 63 H -0.13 0.32 -0.01 -0.55 8.46 8.09 1donA9 SER 63 HA -0.02 0.08 0.57 -0.75 4.49 4.37 1donA9 SER 63 HB2 -0.47 -0.11 0.16 -0.04 3.95 3.48 1donA9 SER 63 HB3 -0.30 0.02 0.05 -0.04 3.93 3.66 1donA9 MET 64 H 0.12 0.35 0.11 -0.55 8.47 8.51 1donA9 MET 64 HA -0.12 0.00 0.23 -0.75 4.52 3.88 1donA9 MET 64 HB2 -0.68 0.00 -0.04 -0.04 2.15 1.39 1donA9 MET 64 HB3 -0.11 -0.08 -0.00 -0.04 2.03 1.80 1donA9 MET 64 HG2 -0.09 -0.11 -0.49 -0.04 2.63 1.89 1donA9 MET 64 HG3 -0.13 -0.01 -0.18 -0.04 2.56 2.19 1donA9 MET 64 HE3 -0.08 -0.02 -0.09 -0.04 2.10 1.88 1donA9 ASP 65 H -0.09 0.14 -1.14 -0.55 8.40 6.77 1donA9 ASP 65 HA -0.15 0.06 0.50 -0.75 4.63 4.29 1donA9 ASP 65 HB2 -0.05 0.25 0.08 -0.04 2.71 2.95 1donA9 ASP 65 HB3 -0.03 -0.03 -0.07 -0.04 2.70 2.54 1donA9 HIS 66 H 0.05 0.38 -0.07 -0.55 8.41 8.22 1donA9 HIS 66 HA -0.03 0.02 0.33 -0.75 4.63 4.20 1donA9 HIS 66 HB2 -0.03 0.04 0.20 -0.04 3.26 3.44 1donA9 HIS 66 HB3 -0.03 0.05 0.20 -0.04 3.20 3.38 1donA9 HIS 66 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 1donA9 HIS 66 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1donA9 LEU 67 H -0.02 0.48 -0.40 -0.55 8.37 7.88 1donA9 LEU 67 HA -0.10 0.13 0.31 -0.75 4.35 3.94 1donA9 LEU 67 HB2 -0.05 0.03 -0.11 -0.04 1.64 1.47 1donA9 LEU 67 HB3 0.14 -0.04 -0.11 -0.04 1.64 1.59 1donA9 LEU 67 HG 0.11 0.10 -0.15 -0.04 1.64 1.65 1donA9 LEU 67 HD13 0.38 -0.04 -0.38 -0.04 0.93 0.85 1donA9 LEU 67 HD23 0.13 0.04 -0.22 -0.04 0.89 0.80 1donA9 ASP 68 H -0.18 0.24 -0.51 -0.55 8.40 7.40 1donA9 ASP 68 HA -0.02 -0.02 0.44 -0.75 4.63 4.28 1donA9 ASP 68 HB2 -0.22 0.19 0.37 -0.04 2.71 3.01 1donA9 ASP 68 HB3 -0.08 -0.03 0.05 -0.04 2.70 2.61 1donA9 LYS 69 H -0.12 0.28 -1.00 -0.55 8.42 7.03 1donA9 LYS 69 HA -0.05 0.12 0.82 -0.75 4.32 4.46 1donA9 LYS 69 HB2 -0.04 -0.08 0.17 -0.04 1.87 1.88 1donA9 LYS 69 HB3 -0.04 -0.03 -0.13 -0.04 1.79 1.55 1donA9 LYS 69 HG2 -0.10 0.22 0.08 -0.04 1.46 1.63 1donA9 LYS 69 HG3 -0.10 -0.03 0.01 -0.04 1.46 1.31 1donA9 LYS 69 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1donA9 LYS 69 HD3 0.00 -0.02 -0.23 -0.04 1.68 1.39 1donA9 LYS 69 HE2 0.11 -0.04 -0.06 -0.04 2.99 2.95 1donA9 LYS 69 HE3 0.14 0.04 -0.00 -0.04 2.99 3.13 1donA9 GLN 70 H -0.10 0.23 -0.15 -0.55 8.47 7.90 1donA9 GLN 70 HA -0.09 0.01 0.39 -0.75 4.36 3.92 1donA9 GLN 70 HB2 -0.18 -0.09 0.20 -0.04 2.15 2.04 1donA9 GLN 70 HB3 -0.38 0.15 -0.21 -0.04 2.02 1.54 1donA9 GLN 70 HG2 -1.19 -0.02 -0.25 -0.04 2.40 0.90 1donA9 GLN 70 HG3 -0.26 -0.04 -0.14 -0.04 2.39 1.90 1donA9 GLN 70 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.87 1donA9 GLN 70 HE22 0.06 -0.03 0.02 -0.04 7.69 7.69 1donA9 THR 71 H -0.03 -0.01 0.13 -0.55 8.28 7.82 1donA9 THR 71 HA 0.00 0.26 1.01 -0.75 4.39 4.91 1donA9 THR 71 HB 0.04 0.02 0.12 -0.04 4.32 4.46 1donA9 THR 71 HG23 0.05 -0.04 0.09 -0.04 1.22 1.29 1donA9 GLN 72 H -0.01 -0.02 -0.01 -0.55 8.47 7.88 1donA9 GLN 72 HA 0.00 0.16 0.61 -0.75 4.36 4.37 1donA9 GLN 72 HB2 0.00 -0.02 0.17 -0.04 2.15 2.26 1donA9 GLN 72 HB3 0.01 0.08 -0.11 -0.04 2.02 1.96 1donA9 GLN 72 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 1donA9 GLN 72 HG3 0.00 0.01 0.06 -0.04 2.39 2.43 1donA9 GLN 72 HE21 0.01 0.00 0.02 -0.04 6.97 6.97 1donA9 GLN 72 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1donA9 THR 73 H -0.01 0.18 -0.18 -0.55 8.28 7.72 1donA9 THR 73 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1donA9 THR 73 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 1donA9 THR 73 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 1donA9 PRO 74 HA -0.00 0.05 0.33 -0.51 4.44 4.31 1donA9 PRO 74 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 1donA9 PRO 74 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1donA9 PRO 74 HG2 -0.00 0.01 0.02 -0.04 2.03 2.03 1donA9 PRO 74 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1donA9 PRO 74 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 1donA9 PRO 74 HD3 -0.00 0.22 -0.40 -0.04 3.65 3.43 1donA9 LYS 75 H 0.00 0.22 0.21 -0.55 8.42 8.29 1donA9 LYS 75 HA -0.00 0.08 0.43 -0.75 4.32 4.07 1donA9 LYS 75 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 1donA9 LYS 75 HB3 -0.00 0.25 -0.11 -0.04 1.79 1.90 1donA9 LYS 75 HG2 0.00 0.07 -0.19 -0.04 1.46 1.30 1donA9 LYS 75 HG3 0.00 -0.08 -0.19 -0.04 1.46 1.15 1donA9 LYS 75 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.53 1donA9 LYS 75 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1donA9 LYS 75 HE2 0.00 0.08 -0.05 -0.04 2.99 2.97 1donA9 LYS 75 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 1donA9 THR 76 H 0.00 0.19 0.05 -0.55 8.28 7.97 1donA9 THR 76 HA 0.00 0.22 0.63 -0.75 4.39 4.49 1donA9 THR 76 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1donA9 THR 76 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13