============================================================================= 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 72.364 2.104 5.417 -99.200 -91.000 PHE 15 1.000 67.968 1.080 13.572 -99.200 -91.000 TYR 28 0.840 54.931 -0.771 13.422 -99.200 -91.000 PHE 43 1.000 58.030 4.219 15.532 -99.200 -91.000 TRP 59 1.040 61.902 5.941 21.413 -99.200 -91.000 TRP6 59 1.020 60.611 6.586 19.488 -99.200 -91.000 HIS 66 0.900 51.655 6.041 18.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1donA17 GLN 1 HA -0.00 -0.06 0.16 -0.75 4.36 3.71 1donA17 GLN 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 1donA17 GLN 1 HB3 -0.00 -0.01 -0.07 -0.04 2.02 1.90 1donA17 GLN 1 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 1donA17 GLN 1 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 1donA17 GLN 1 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1donA17 GLN 1 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1donA17 PRO 2 HA -0.00 0.02 0.37 -0.51 4.44 4.32 1donA17 PRO 2 HB2 -0.00 -0.04 0.11 -0.04 2.28 2.31 1donA17 PRO 2 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1donA17 PRO 2 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1donA17 PRO 2 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1donA17 PRO 2 HD2 -0.00 0.26 0.12 -0.04 3.68 4.01 1donA17 PRO 2 HD3 -0.00 0.05 0.13 -0.04 3.65 3.78 1donA17 ASP 3 H -0.00 0.24 0.24 -0.55 8.40 8.33 1donA17 ASP 3 HA -0.00 0.13 0.56 -0.75 4.63 4.56 1donA17 ASP 3 HB2 -0.00 0.11 0.11 -0.04 2.71 2.88 1donA17 ASP 3 HB3 -0.00 -0.03 0.21 -0.04 2.70 2.83 1donA17 ALA 4 H -0.00 0.42 -0.79 -0.55 8.40 7.48 1donA17 ALA 4 HA -0.00 0.05 0.50 -0.75 4.34 4.13 1donA17 ALA 4 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1donA17 ILE 5 H -0.00 0.16 0.04 -0.55 8.25 7.90 1donA17 ILE 5 HA -0.00 0.21 0.79 -0.75 4.18 4.42 1donA17 ILE 5 HB 0.00 -0.01 0.03 -0.04 1.89 1.87 1donA17 ILE 5 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 1donA17 ILE 5 HG13 0.00 0.03 0.01 -0.04 1.21 1.20 1donA17 ILE 5 HG23 0.00 0.00 0.09 -0.04 0.93 0.98 1donA17 ILE 5 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.59 1donA17 ASN 6 H -0.00 0.02 -0.11 -0.55 8.53 7.90 1donA17 ASN 6 HA 0.00 0.18 0.65 -0.75 4.76 4.84 1donA17 ASN 6 HB2 0.00 0.02 0.22 -0.04 2.88 3.08 1donA17 ASN 6 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 1donA17 ASN 6 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1donA17 ASN 6 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 1donA17 ALA 7 H -0.00 0.49 -0.49 -0.55 8.40 7.85 1donA17 ALA 7 HA -0.00 0.21 0.80 -0.75 4.34 4.59 1donA17 ALA 7 HB3 -0.00 0.02 -0.15 -0.04 1.41 1.23 1donA17 PRO 8 HA -0.00 0.07 0.40 -0.51 4.44 4.39 1donA17 PRO 8 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 1donA17 PRO 8 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1donA17 PRO 8 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1donA17 PRO 8 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1donA17 PRO 8 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1donA17 PRO 8 HD3 -0.00 0.25 0.20 -0.04 3.65 4.05 1donA17 VAL 9 H -0.01 0.26 0.22 -0.55 8.24 8.16 1donA17 VAL 9 HA -0.01 0.07 0.60 -0.75 4.13 4.02 1donA17 VAL 9 HB -0.00 0.10 0.07 -0.04 2.12 2.25 1donA17 VAL 9 HG13 -0.00 0.01 0.11 -0.04 0.97 1.04 1donA17 VAL 9 HG23 -0.01 -0.04 -0.18 -0.04 0.95 0.68 1donA17 THR 10 H -0.02 0.28 0.12 -0.55 8.28 8.11 1donA17 THR 10 HA -0.04 0.02 0.38 -0.75 4.39 3.99 1donA17 THR 10 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 1donA17 THR 10 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 1donA17 CYS 11 H -0.10 0.16 0.27 -0.55 8.50 8.28 1donA17 CYS 11 HA -0.05 0.13 0.83 -0.75 4.58 4.74 1donA17 CYS 11 HB2 -0.17 0.06 0.09 -0.04 2.97 2.90 1donA17 CYS 11 HB3 -0.06 -0.06 0.21 -0.04 2.97 3.02 1donA17 CYS 12 H -0.10 0.21 0.14 -0.55 8.50 8.21 1donA17 CYS 12 HA -0.28 0.18 0.87 -0.75 4.58 4.60 1donA17 CYS 12 HB2 -0.01 0.10 -0.12 -0.04 2.97 2.91 1donA17 CYS 12 HB3 -0.11 -0.05 0.16 -0.04 2.97 2.93 1donA17 TYR 13 H -0.25 -0.00 0.21 -0.55 8.29 7.70 1donA17 TYR 13 HA -0.14 0.21 0.83 -0.75 4.56 4.71 1donA17 TYR 13 HB2 -0.10 -0.06 0.07 -0.04 3.06 2.92 1donA17 TYR 13 HB3 -0.09 0.01 0.02 -0.04 2.98 2.87 1donA17 TYR 13 HD2 -0.04 -0.00 0.07 -0.04 7.15 7.13 1donA17 TYR 13 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1donA17 ASN 14 H -0.24 -0.05 0.23 -0.55 8.53 7.93 1donA17 ASN 14 HA -0.36 0.26 0.86 -0.75 4.76 4.77 1donA17 ASN 14 HB2 -0.07 -0.02 0.03 -0.04 2.88 2.78 1donA17 ASN 14 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.77 1donA17 ASN 14 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1donA17 ASN 14 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.66 1donA17 PHE 15 H 0.00 0.18 0.10 -0.55 8.34 8.07 1donA17 PHE 15 HA 0.11 0.48 0.82 -0.75 4.62 5.28 1donA17 PHE 15 HB2 0.10 -0.01 0.01 -0.04 3.15 3.21 1donA17 PHE 15 HB3 0.13 -0.29 -0.05 -0.04 3.06 2.81 1donA17 PHE 15 HD2 0.05 -0.04 -0.33 -0.04 7.28 6.92 1donA17 PHE 15 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.15 1donA17 PHE 15 HZ 0.01 0.08 -0.24 -0.04 7.32 7.12 1donA17 THR 16 H 0.32 0.52 0.17 -0.55 8.28 8.74 1donA17 THR 16 HA 0.15 -0.03 0.44 -0.75 4.39 4.20 1donA17 THR 16 HB 0.18 0.03 0.14 -0.04 4.32 4.62 1donA17 THR 16 HG23 0.51 -0.00 0.02 -0.04 1.22 1.71 1donA17 ASN 17 H 0.15 0.17 0.38 -0.55 8.53 8.68 1donA17 ASN 17 HA 0.48 0.08 0.65 -0.75 4.76 5.21 1donA17 ASN 17 HB2 0.19 0.11 0.19 -0.04 2.88 3.33 1donA17 ASN 17 HB3 0.10 -0.01 0.09 -0.04 2.79 2.93 1donA17 ASN 17 HD21 0.13 0.03 0.06 -0.04 7.03 7.22 1donA17 ASN 17 HD22 0.13 -0.01 0.05 -0.04 7.74 7.88 1donA17 ARG 18 H -0.10 0.01 -0.32 -0.55 8.46 7.49 1donA17 ARG 18 HA -0.28 0.12 0.68 -0.75 4.34 4.11 1donA17 ARG 18 HB2 -0.19 -0.04 0.05 -0.04 1.90 1.68 1donA17 ARG 18 HB3 -0.25 0.07 -0.11 -0.04 1.80 1.46 1donA17 ARG 18 HG2 -0.11 0.04 0.00 -0.04 1.67 1.56 1donA17 ARG 18 HG3 -0.09 -0.04 -0.10 -0.04 1.67 1.41 1donA17 ARG 18 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.15 1donA17 ARG 18 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 1donA17 LYS 19 H -0.50 0.15 0.10 -0.55 8.42 7.61 1donA17 LYS 19 HA -1.75 -0.02 0.27 -0.75 4.32 2.07 1donA17 LYS 19 HB2 -0.25 -0.00 0.17 -0.04 1.87 1.75 1donA17 LYS 19 HB3 -0.16 0.02 0.01 -0.04 1.79 1.62 1donA17 LYS 19 HG2 0.13 0.01 0.03 -0.04 1.46 1.59 1donA17 LYS 19 HG3 -0.22 -0.03 0.05 -0.04 1.46 1.21 1donA17 LYS 19 HD2 -0.05 0.02 0.07 -0.04 1.69 1.69 1donA17 LYS 19 HD3 -0.09 0.01 0.07 -0.04 1.68 1.63 1donA17 LYS 19 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1donA17 LYS 19 HE3 0.11 -0.03 -0.01 -0.04 2.99 3.01 1donA17 ILE 20 H -2.56 0.16 0.25 -0.55 8.25 5.55 1donA17 ILE 20 HA -0.31 -0.00 0.51 -0.75 4.18 3.62 1donA17 ILE 20 HB -0.16 -0.04 0.13 -0.04 1.89 1.77 1donA17 ILE 20 HG12 -0.25 -0.05 -0.03 -0.04 1.49 1.12 1donA17 ILE 20 HG13 -0.37 0.11 0.07 -0.04 1.21 0.97 1donA17 ILE 20 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.71 1donA17 ILE 20 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 1donA17 SER 21 H -0.12 0.14 0.18 -0.55 8.46 8.11 1donA17 SER 21 HA -0.03 0.05 0.33 -0.75 4.49 4.09 1donA17 SER 21 HB2 -0.06 0.09 0.19 -0.04 3.95 4.13 1donA17 SER 21 HB3 -0.04 -0.23 0.04 -0.04 3.93 3.66 1donA17 VAL 22 H -0.02 0.15 0.17 -0.55 8.24 7.99 1donA17 VAL 22 HA 0.02 0.13 0.38 -0.75 4.13 3.91 1donA17 VAL 22 HB -0.14 0.00 0.12 -0.04 2.12 2.06 1donA17 VAL 22 HG13 -0.11 -0.02 0.05 -0.04 0.97 0.85 1donA17 VAL 22 HG23 -1.19 0.03 -0.06 -0.04 0.95 -0.31 1donA17 GLN 23 H -0.08 -0.04 -0.41 -0.55 8.47 7.38 1donA17 GLN 23 HA -0.08 0.19 0.41 -0.75 4.36 4.13 1donA17 GLN 23 HB2 -0.05 0.07 0.04 -0.04 2.15 2.17 1donA17 GLN 23 HB3 -0.05 -0.09 0.06 -0.04 2.02 1.90 1donA17 GLN 23 HG2 -0.03 -0.07 -0.21 -0.04 2.40 2.05 1donA17 GLN 23 HG3 -0.02 0.03 -0.32 -0.04 2.39 2.04 1donA17 GLN 23 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.82 1donA17 GLN 23 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 1donA17 ARG 24 H -0.03 0.11 -0.40 -0.55 8.46 7.58 1donA17 ARG 24 HA 0.00 0.03 0.46 -0.75 4.34 4.08 1donA17 ARG 24 HB2 -0.03 -0.10 0.08 -0.04 1.90 1.81 1donA17 ARG 24 HB3 -0.01 0.08 -0.03 -0.04 1.80 1.80 1donA17 ARG 24 HG2 -0.01 -0.00 0.08 -0.04 1.67 1.70 1donA17 ARG 24 HG3 0.01 -0.12 0.21 -0.04 1.67 1.74 1donA17 ARG 24 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 1donA17 ARG 24 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1donA17 LEU 25 H 0.01 0.34 -1.13 -0.55 8.37 7.03 1donA17 LEU 25 HA 0.12 0.07 0.76 -0.75 4.35 4.54 1donA17 LEU 25 HB2 0.23 0.10 0.09 -0.04 1.64 2.01 1donA17 LEU 25 HB3 0.20 -0.01 -0.12 -0.04 1.64 1.67 1donA17 LEU 25 HG 0.01 0.17 -0.44 -0.04 1.64 1.34 1donA17 LEU 25 HD13 -0.46 0.00 -0.16 -0.04 0.93 0.27 1donA17 LEU 25 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 1donA17 ALA 26 H 0.11 0.15 0.07 -0.55 8.40 8.18 1donA17 ALA 26 HA 0.07 0.05 0.45 -0.75 4.34 4.16 1donA17 ALA 26 HB3 0.06 -0.04 -0.05 -0.04 1.41 1.35 1donA17 SER 27 H 0.19 0.25 -0.14 -0.55 8.46 8.21 1donA17 SER 27 HA 0.18 0.11 0.34 -0.75 4.49 4.36 1donA17 SER 27 HB2 0.07 -0.10 0.12 -0.04 3.95 4.00 1donA17 SER 27 HB3 0.08 0.23 0.10 -0.04 3.93 4.31 1donA17 TYR 28 H 0.13 0.31 0.13 -0.55 8.29 8.30 1donA17 TYR 28 HA 0.04 0.25 0.50 -0.75 4.56 4.59 1donA17 TYR 28 HB2 -0.01 -0.03 -0.13 -0.04 3.06 2.86 1donA17 TYR 28 HB3 0.13 0.01 -0.32 -0.04 2.98 2.76 1donA17 TYR 28 HD2 -0.21 -0.06 -0.16 -0.04 7.15 6.68 1donA17 TYR 28 HE2 -0.13 0.07 -0.00 -0.04 6.85 6.75 1donA17 ARG 29 H -0.14 0.09 -0.02 -0.55 8.46 7.84 1donA17 ARG 29 HA -0.56 0.26 0.86 -0.75 4.34 4.15 1donA17 ARG 29 HB2 -0.13 0.01 -0.07 -0.04 1.90 1.67 1donA17 ARG 29 HB3 -0.13 -0.05 0.18 -0.04 1.80 1.76 1donA17 ARG 29 HG2 -0.16 0.04 -0.04 -0.04 1.67 1.47 1donA17 ARG 29 HG3 -0.19 0.09 0.05 -0.04 1.67 1.57 1donA17 ARG 29 HD2 -0.07 0.01 -0.03 -0.04 3.22 3.09 1donA17 ARG 29 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1donA17 ARG 30 H -0.92 0.20 -0.04 -0.55 8.46 7.16 1donA17 ARG 30 HA -0.01 0.04 0.66 -0.75 4.34 4.27 1donA17 ARG 30 HB2 0.13 -0.04 0.17 -0.04 1.90 2.11 1donA17 ARG 30 HB3 -0.04 0.03 0.14 -0.04 1.80 1.89 1donA17 ARG 30 HG2 -0.02 0.08 0.05 -0.04 1.67 1.74 1donA17 ARG 30 HG3 0.02 0.05 0.14 -0.04 1.67 1.84 1donA17 ARG 30 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 1donA17 ARG 30 HD3 0.20 -0.01 0.03 -0.04 3.22 3.40 1donA17 ILE 31 H -0.06 0.03 0.14 -0.55 8.25 7.81 1donA17 ILE 31 HA -0.06 0.09 0.50 -0.75 4.18 3.96 1donA17 ILE 31 HB -0.02 -0.13 -0.04 -0.04 1.89 1.67 1donA17 ILE 31 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 1donA17 ILE 31 HG13 -0.04 0.01 -0.04 -0.04 1.21 1.10 1donA17 ILE 31 HG23 -0.01 -0.06 -0.04 -0.04 0.93 0.77 1donA17 ILE 31 HD13 -0.02 0.03 -0.31 -0.04 0.88 0.53 1donA17 THR 32 H -0.03 0.03 0.19 -0.55 8.28 7.92 1donA17 THR 32 HA -0.02 0.01 0.32 -0.75 4.39 3.94 1donA17 THR 32 HB -0.03 -0.00 0.21 -0.04 4.32 4.46 1donA17 THR 32 HG23 -0.03 -0.04 0.17 -0.04 1.22 1.28 1donA17 SER 33 H -0.02 0.04 0.17 -0.55 8.46 8.10 1donA17 SER 33 HA -0.02 0.11 0.37 -0.75 4.49 4.20 1donA17 SER 33 HB2 -0.02 0.14 0.13 -0.04 3.95 4.16 1donA17 SER 33 HB3 -0.01 -0.16 0.02 -0.04 3.93 3.73 1donA17 SER 34 H -0.01 0.09 0.18 -0.55 8.46 8.18 1donA17 SER 34 HA -0.01 0.25 0.69 -0.75 4.49 4.68 1donA17 SER 34 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1donA17 SER 34 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1donA17 LYS 35 H -0.00 -0.08 -0.02 -0.55 8.42 7.76 1donA17 LYS 35 HA 0.01 0.26 0.78 -0.75 4.32 4.62 1donA17 LYS 35 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 1donA17 LYS 35 HB3 0.01 0.03 0.12 -0.04 1.79 1.90 1donA17 LYS 35 HG2 0.00 -0.13 -0.13 -0.04 1.46 1.15 1donA17 LYS 35 HG3 0.00 0.06 0.03 -0.04 1.46 1.52 1donA17 LYS 35 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 1donA17 LYS 35 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 1donA17 LYS 35 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1donA17 LYS 35 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1donA17 CYS 36 H -0.00 -0.07 -0.42 -0.55 8.50 7.46 1donA17 CYS 36 HA 0.00 0.10 0.41 -0.75 4.58 4.34 1donA17 CYS 36 HB2 -0.00 0.05 -0.11 -0.04 2.97 2.87 1donA17 CYS 36 HB3 0.01 0.11 -0.08 -0.04 2.97 2.96 1donA17 PRO 37 HA 0.04 0.10 0.33 -0.51 4.44 4.40 1donA17 PRO 37 HB2 0.08 0.01 -0.04 -0.04 2.28 2.29 1donA17 PRO 37 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 1donA17 PRO 37 HG2 0.10 0.05 0.11 -0.04 2.03 2.25 1donA17 PRO 37 HG3 0.08 0.04 0.12 -0.04 2.03 2.23 1donA17 PRO 37 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 1donA17 PRO 37 HD3 0.03 0.30 0.31 -0.04 3.65 4.25 1donA17 LYS 38 H 0.06 0.07 -0.43 -0.55 8.42 7.57 1donA17 LYS 38 HA 0.05 0.11 0.63 -0.75 4.32 4.36 1donA17 LYS 38 HB2 0.22 -0.07 -0.12 -0.04 1.87 1.86 1donA17 LYS 38 HB3 0.21 0.07 -0.10 -0.04 1.79 1.94 1donA17 LYS 38 HG2 0.08 0.27 0.12 -0.04 1.46 1.89 1donA17 LYS 38 HG3 0.13 -0.05 -0.29 -0.04 1.46 1.21 1donA17 LYS 38 HD2 0.29 -0.03 -0.09 -0.04 1.69 1.82 1donA17 LYS 38 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.70 1donA17 LYS 38 HE2 0.09 -0.06 -0.02 -0.04 2.99 2.96 1donA17 LYS 38 HE3 0.07 0.06 0.01 -0.04 2.99 3.09 1donA17 GLU 39 H -0.01 0.09 0.05 -0.55 8.60 8.18 1donA17 GLU 39 HA -0.02 0.07 0.32 -0.75 4.29 3.91 1donA17 GLU 39 HB2 -0.08 -0.07 0.02 -0.04 2.09 1.92 1donA17 GLU 39 HB3 -0.06 0.17 0.20 -0.04 1.99 2.26 1donA17 GLU 39 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 1donA17 GLU 39 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 1donA17 ALA 40 H -0.07 0.50 0.21 -0.55 8.40 8.48 1donA17 ALA 40 HA -0.31 0.09 0.35 -0.75 4.34 3.72 1donA17 ALA 40 HB3 0.10 0.02 -0.28 -0.04 1.41 1.21 1donA17 VAL 41 H -0.14 0.11 0.28 -0.55 8.24 7.94 1donA17 VAL 41 HA -0.09 0.12 0.89 -0.75 4.13 4.30 1donA17 VAL 41 HB -0.54 0.15 0.14 -0.04 2.12 1.83 1donA17 VAL 41 HG13 -1.76 -0.01 -0.21 -0.04 0.97 -1.06 1donA17 VAL 41 HG23 -0.33 0.04 -0.03 -0.04 0.95 0.59 1donA17 ILE 42 H -0.09 0.21 -0.34 -0.55 8.25 7.48 1donA17 ILE 42 HA 0.01 0.16 0.32 -0.75 4.18 3.91 1donA17 ILE 42 HB -0.06 -0.13 0.22 -0.04 1.89 1.88 1donA17 ILE 42 HG12 -0.07 0.07 -0.01 -0.04 1.49 1.44 1donA17 ILE 42 HG13 -0.05 0.07 0.02 -0.04 1.21 1.20 1donA17 ILE 42 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1donA17 ILE 42 HD13 -0.00 0.00 -0.23 -0.04 0.88 0.61 1donA17 PHE 43 H 0.03 0.76 0.01 -0.55 8.34 8.58 1donA17 PHE 43 HA 0.16 0.21 0.50 -0.75 4.62 4.74 1donA17 PHE 43 HB2 0.19 0.15 0.29 -0.04 3.15 3.74 1donA17 PHE 43 HB3 0.19 0.00 0.09 -0.04 3.06 3.30 1donA17 PHE 43 HD2 0.18 0.13 -0.02 -0.04 7.28 7.52 1donA17 PHE 43 HE2 -0.51 -0.03 -0.11 -0.04 7.38 6.69 1donA17 PHE 43 HZ -0.51 -0.01 0.02 -0.04 7.32 6.77 1donA17 LYS 44 H 0.21 0.41 0.11 -0.55 8.42 8.60 1donA17 LYS 44 HA 0.12 -0.08 0.15 -0.75 4.32 3.76 1donA17 LYS 44 HB2 0.09 0.01 -0.02 -0.04 1.87 1.91 1donA17 LYS 44 HB3 0.09 0.07 0.02 -0.04 1.79 1.93 1donA17 LYS 44 HG2 0.06 -0.07 -0.19 -0.04 1.46 1.22 1donA17 LYS 44 HG3 0.04 0.00 -0.09 -0.04 1.46 1.38 1donA17 LYS 44 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 1donA17 LYS 44 HD3 0.05 0.01 -0.10 -0.04 1.68 1.60 1donA17 LYS 44 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1donA17 LYS 44 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1donA17 THR 45 H 0.13 0.30 0.08 -0.55 8.28 8.24 1donA17 THR 45 HA 0.10 0.21 0.49 -0.75 4.39 4.44 1donA17 THR 45 HB 0.05 -0.14 0.33 -0.04 4.32 4.52 1donA17 THR 45 HG23 0.10 0.11 0.20 -0.04 1.22 1.59 1donA17 ILE 46 H 0.04 0.19 0.15 -0.55 8.25 8.09 1donA17 ILE 46 HA 0.04 0.25 0.67 -0.75 4.18 4.38 1donA17 ILE 46 HB 0.02 0.03 0.03 -0.04 1.89 1.93 1donA17 ILE 46 HG12 0.02 -0.20 0.12 -0.04 1.49 1.40 1donA17 ILE 46 HG13 0.01 0.03 -0.01 -0.04 1.21 1.20 1donA17 ILE 46 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1donA17 ILE 46 HD13 0.02 0.02 0.06 -0.04 0.88 0.93 1donA17 VAL 47 H 0.04 0.01 -0.01 -0.55 8.24 7.72 1donA17 VAL 47 HA 0.02 0.24 0.59 -0.75 4.13 4.23 1donA17 VAL 47 HB 0.02 0.00 0.07 -0.04 2.12 2.18 1donA17 VAL 47 HG13 0.03 -0.06 -0.07 -0.04 0.97 0.83 1donA17 VAL 47 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1donA17 ALA 48 H 0.04 0.19 -1.10 -0.55 8.40 6.99 1donA17 ALA 48 HA 0.05 0.08 0.07 -0.75 4.34 3.78 1donA17 ALA 48 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1donA17 LYS 49 H 0.05 -0.09 -0.54 -0.55 8.42 7.29 1donA17 LYS 49 HA 0.05 0.18 0.48 -0.75 4.32 4.28 1donA17 LYS 49 HB2 0.05 -0.14 0.06 -0.04 1.87 1.80 1donA17 LYS 49 HB3 0.07 0.02 0.12 -0.04 1.79 1.95 1donA17 LYS 49 HG2 0.04 0.06 -0.02 -0.04 1.46 1.49 1donA17 LYS 49 HG3 0.03 0.06 -0.09 -0.04 1.46 1.43 1donA17 LYS 49 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 1donA17 LYS 49 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1donA17 LYS 49 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1donA17 LYS 49 HE3 0.04 -0.08 0.04 -0.04 2.99 2.95 1donA17 GLU 50 H 0.05 0.46 -0.01 -0.55 8.60 8.55 1donA17 GLU 50 HA 0.10 -0.02 0.00 -0.75 4.29 3.62 1donA17 GLU 50 HB2 0.04 -0.00 0.10 -0.04 2.09 2.19 1donA17 GLU 50 HB3 0.04 -0.04 -0.11 -0.04 1.99 1.84 1donA17 GLU 50 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 1donA17 GLU 50 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.25 1donA17 ILE 51 H 0.19 0.34 -0.01 -0.55 8.25 8.22 1donA17 ILE 51 HA 0.13 0.12 0.96 -0.75 4.18 4.64 1donA17 ILE 51 HB 0.36 -0.07 0.16 -0.04 1.89 2.29 1donA17 ILE 51 HG12 0.13 0.07 -0.03 -0.04 1.49 1.63 1donA17 ILE 51 HG13 0.22 0.31 0.32 -0.04 1.21 2.03 1donA17 ILE 51 HG23 0.17 -0.03 0.04 -0.04 0.93 1.08 1donA17 ILE 51 HD13 0.17 -0.05 0.09 -0.04 0.88 1.05 1donA17 CYS 52 H 0.13 0.17 0.11 -0.55 8.50 8.35 1donA17 CYS 52 HA 0.12 0.24 0.43 -0.75 4.58 4.61 1donA17 CYS 52 HB2 0.13 -0.00 0.23 -0.04 2.97 3.29 1donA17 CYS 52 HB3 0.58 0.04 0.00 -0.04 2.97 3.55 1donA17 ALA 53 H -0.00 0.16 0.47 -0.55 8.40 8.48 1donA17 ALA 53 HA 0.37 0.06 0.89 -0.75 4.34 4.91 1donA17 ALA 53 HB3 0.30 0.02 0.02 -0.04 1.41 1.71 1donA17 ASP 54 H 0.08 0.16 -0.02 -0.55 8.40 8.08 1donA17 ASP 54 HA -0.59 0.17 0.39 -0.75 4.63 3.84 1donA17 ASP 54 HB2 -0.16 0.07 0.04 -0.04 2.71 2.62 1donA17 ASP 54 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 1donA17 PRO 55 HA -0.27 0.06 0.29 -0.51 4.44 4.01 1donA17 PRO 55 HB2 -0.16 0.07 -0.08 -0.04 2.28 2.07 1donA17 PRO 55 HB3 -0.20 0.05 0.03 -0.04 2.02 1.86 1donA17 PRO 55 HG2 -0.17 0.06 -0.05 -0.04 2.03 1.83 1donA17 PRO 55 HG3 -0.19 0.05 -0.08 -0.04 2.03 1.78 1donA17 PRO 55 HD2 -0.34 0.08 0.12 -0.04 3.68 3.51 1donA17 PRO 55 HD3 -0.37 0.27 0.30 -0.04 3.65 3.80 1donA17 LYS 56 H -0.17 0.04 -0.54 -0.55 8.42 7.19 1donA17 LYS 56 HA -0.10 0.20 0.57 -0.75 4.32 4.24 1donA17 LYS 56 HB2 -0.09 -0.05 -0.01 -0.04 1.87 1.69 1donA17 LYS 56 HB3 -0.05 0.02 0.13 -0.04 1.79 1.84 1donA17 LYS 56 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.37 1donA17 LYS 56 HG3 -0.08 0.05 -0.14 -0.04 1.46 1.25 1donA17 LYS 56 HD2 -0.10 0.03 -0.08 -0.04 1.69 1.50 1donA17 LYS 56 HD3 -0.13 -0.08 -0.05 -0.04 1.68 1.38 1donA17 LYS 56 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.90 1donA17 LYS 56 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 1donA17 GLN 57 H -0.18 0.26 -0.67 -0.55 8.47 7.33 1donA17 GLN 57 HA -0.01 0.18 0.64 -0.75 4.36 4.42 1donA17 GLN 57 HB2 -0.22 0.43 0.13 -0.04 2.15 2.44 1donA17 GLN 57 HB3 -0.30 -0.43 0.08 -0.04 2.02 1.33 1donA17 GLN 57 HG2 0.10 0.04 0.00 -0.04 2.40 2.50 1donA17 GLN 57 HG3 0.39 0.05 0.07 -0.04 2.39 2.86 1donA17 GLN 57 HE21 0.08 0.09 0.04 -0.04 6.97 7.14 1donA17 GLN 57 HE22 0.11 0.03 0.09 -0.04 7.69 7.87 1donA17 LYS 58 H 0.09 0.17 0.18 -0.55 8.42 8.30 1donA17 LYS 58 HA -0.02 0.26 0.71 -0.75 4.32 4.52 1donA17 LYS 58 HB2 0.04 0.08 0.06 -0.04 1.87 2.01 1donA17 LYS 58 HB3 0.10 -0.02 0.08 -0.04 1.79 1.91 1donA17 LYS 58 HG2 0.02 0.02 0.14 -0.04 1.46 1.61 1donA17 LYS 58 HG3 0.03 0.04 0.03 -0.04 1.46 1.53 1donA17 LYS 58 HD2 0.12 -0.04 -0.37 -0.04 1.69 1.36 1donA17 LYS 58 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1donA17 LYS 58 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 1donA17 LYS 58 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 1donA17 TRP 59 H 0.10 0.04 0.00 -0.55 7.97 7.56 1donA17 TRP 59 HA -0.01 0.25 0.80 -0.75 4.62 4.90 1donA17 TRP 59 HB2 -0.01 0.03 0.07 -0.04 3.23 3.27 1donA17 TRP 59 HB3 0.00 0.04 0.05 -0.04 3.23 3.28 1donA17 TRP 59 HD1 0.02 -0.03 0.03 -0.04 7.22 7.21 1donA17 TRP 59 HE1 0.07 0.07 -0.04 -0.04 10.20 10.26 1donA17 TRP 59 HE3 -0.09 -0.01 -0.18 -0.04 7.59 7.27 1donA17 TRP 59 HZ2 0.17 0.32 0.07 -0.04 7.44 7.96 1donA17 TRP 59 HZ3 -0.42 0.20 -0.01 -0.04 7.13 6.86 1donA17 TRP 59 HH2 -0.10 0.05 0.02 -0.04 7.19 7.12 1donA17 VAL 60 H -0.93 0.04 -0.18 -0.55 8.24 6.62 1donA17 VAL 60 HA -0.97 0.07 0.45 -0.75 4.13 2.93 1donA17 VAL 60 HB -0.57 0.10 -0.04 -0.04 2.12 1.56 1donA17 VAL 60 HG13 -0.23 -0.02 -0.08 -0.04 0.97 0.60 1donA17 VAL 60 HG23 -1.69 -0.02 -0.11 -0.04 0.95 -0.90 1donA17 GLN 61 H -0.23 0.04 -0.70 -0.55 8.47 7.04 1donA17 GLN 61 HA -0.17 0.13 0.35 -0.75 4.36 3.92 1donA17 GLN 61 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.02 1donA17 GLN 61 HB3 -0.07 0.01 -0.08 -0.04 2.02 1.84 1donA17 GLN 61 HG2 -0.11 -0.01 0.01 -0.04 2.40 2.25 1donA17 GLN 61 HG3 -0.13 0.19 0.01 -0.04 2.39 2.43 1donA17 GLN 61 HE21 -0.07 0.06 -0.03 -0.04 6.97 6.89 1donA17 GLN 61 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.53 1donA17 ASP 62 H -0.07 0.09 -0.54 -0.55 8.40 7.33 1donA17 ASP 62 HA -0.02 0.18 0.58 -0.75 4.63 4.62 1donA17 ASP 62 HB2 0.08 0.03 0.15 -0.04 2.71 2.92 1donA17 ASP 62 HB3 0.07 -0.00 -0.01 -0.04 2.70 2.71 1donA17 SER 63 H -0.01 0.49 0.05 -0.55 8.46 8.44 1donA17 SER 63 HA 0.25 0.03 0.39 -0.75 4.49 4.41 1donA17 SER 63 HB2 -0.48 -0.04 0.04 -0.04 3.95 3.43 1donA17 SER 63 HB3 0.07 0.07 0.00 -0.04 3.93 4.03 1donA17 MET 64 H -0.21 0.34 -0.14 -0.55 8.47 7.91 1donA17 MET 64 HA -0.21 -0.02 0.27 -0.75 4.52 3.81 1donA17 MET 64 HB2 -0.16 -0.09 0.09 -0.04 2.15 1.95 1donA17 MET 64 HB3 -0.28 0.19 0.00 -0.04 2.03 1.90 1donA17 MET 64 HG2 -0.97 -0.05 0.09 -0.04 2.63 1.67 1donA17 MET 64 HG3 -1.18 -0.09 -0.02 -0.04 2.56 1.23 1donA17 MET 64 HE3 -0.26 -0.00 -0.08 -0.04 2.10 1.71 1donA17 ASP 65 H -0.22 0.20 -1.18 -0.55 8.40 6.65 1donA17 ASP 65 HA -0.12 0.08 0.56 -0.75 4.63 4.40 1donA17 ASP 65 HB2 -0.08 0.30 0.16 -0.04 2.71 3.05 1donA17 ASP 65 HB3 -0.03 0.01 0.03 -0.04 2.70 2.66 1donA17 HIS 66 H -0.26 0.46 0.02 -0.55 8.41 8.08 1donA17 HIS 66 HA 0.01 0.11 0.42 -0.75 4.63 4.41 1donA17 HIS 66 HB2 0.01 -0.00 0.04 -0.04 3.26 3.28 1donA17 HIS 66 HB3 0.00 -0.03 0.11 -0.04 3.20 3.24 1donA17 HIS 66 HD2 0.04 0.00 -0.50 -0.04 6.97 6.47 1donA17 HIS 66 HE1 -0.07 -0.12 0.06 -0.04 7.75 7.57 1donA17 LEU 67 H -0.59 0.38 -0.31 -0.55 8.37 7.30 1donA17 LEU 67 HA 0.19 0.12 0.40 -0.75 4.35 4.31 1donA17 LEU 67 HB2 -0.03 0.06 -0.05 -0.04 1.64 1.58 1donA17 LEU 67 HB3 0.27 -0.08 -0.11 -0.04 1.64 1.69 1donA17 LEU 67 HG -0.79 0.16 -0.10 -0.04 1.64 0.86 1donA17 LEU 67 HD13 0.36 -0.01 -0.33 -0.04 0.93 0.91 1donA17 LEU 67 HD23 0.42 0.01 -0.25 -0.04 0.89 1.03 1donA17 ASP 68 H -0.09 0.22 -0.57 -0.55 8.40 7.42 1donA17 ASP 68 HA 0.11 -0.01 0.38 -0.75 4.63 4.35 1donA17 ASP 68 HB2 -0.09 0.19 0.36 -0.04 2.71 3.13 1donA17 ASP 68 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 1donA17 LYS 69 H 0.05 0.20 -1.16 -0.55 8.42 6.96 1donA17 LYS 69 HA 0.04 0.10 0.73 -0.75 4.32 4.44 1donA17 LYS 69 HB2 0.03 -0.06 0.17 -0.04 1.87 1.97 1donA17 LYS 69 HB3 0.03 0.01 -0.14 -0.04 1.79 1.65 1donA17 LYS 69 HG2 0.06 0.16 0.10 -0.04 1.46 1.75 1donA17 LYS 69 HG3 0.06 -0.08 0.05 -0.04 1.46 1.45 1donA17 LYS 69 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 1donA17 LYS 69 HD3 0.03 0.02 -0.23 -0.04 1.68 1.46 1donA17 LYS 69 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.89 1donA17 LYS 69 HE3 0.03 -0.00 0.00 -0.04 2.99 2.99 1donA17 GLN 70 H 0.08 0.41 -0.16 -0.55 8.47 8.26 1donA17 GLN 70 HA 0.08 0.13 0.79 -0.75 4.36 4.60 1donA17 GLN 70 HB2 0.14 0.04 0.22 -0.04 2.15 2.51 1donA17 GLN 70 HB3 0.10 -0.03 0.19 -0.04 2.02 2.23 1donA17 GLN 70 HG2 0.15 0.05 -0.06 -0.04 2.40 2.50 1donA17 GLN 70 HG3 0.32 -0.11 -0.29 -0.04 2.39 2.26 1donA17 GLN 70 HE21 0.05 0.01 0.08 -0.04 6.97 7.07 1donA17 GLN 70 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 1donA17 THR 71 H 0.05 0.10 -0.47 -0.55 8.28 7.41 1donA17 THR 71 HA 0.03 0.13 0.63 -0.75 4.39 4.43 1donA17 THR 71 HB 0.04 0.09 -0.16 -0.04 4.32 4.25 1donA17 THR 71 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 1donA17 GLN 72 H 0.03 0.23 -0.18 -0.55 8.47 8.00 1donA17 GLN 72 HA 0.02 0.17 0.76 -0.75 4.36 4.56 1donA17 GLN 72 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 1donA17 GLN 72 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 1donA17 GLN 72 HG2 0.02 0.26 -0.48 -0.04 2.40 2.16 1donA17 GLN 72 HG3 0.03 -0.03 -0.19 -0.04 2.39 2.16 1donA17 GLN 72 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1donA17 GLN 72 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 1donA17 THR 73 H 0.02 0.06 -0.09 -0.55 8.28 7.71 1donA17 THR 73 HA 0.01 0.12 0.64 -0.75 4.39 4.41 1donA17 THR 73 HB 0.01 0.00 0.04 -0.04 4.32 4.34 1donA17 THR 73 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1donA17 PRO 74 HA 0.01 0.08 0.33 -0.51 4.44 4.35 1donA17 PRO 74 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 1donA17 PRO 74 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1donA17 PRO 74 HG2 0.01 0.06 -0.03 -0.04 2.03 2.03 1donA17 PRO 74 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1donA17 PRO 74 HD2 0.01 0.02 -0.01 -0.04 3.68 3.66 1donA17 PRO 74 HD3 0.01 0.09 0.12 -0.04 3.65 3.83 1donA17 LYS 75 H 0.01 0.12 0.01 -0.55 8.42 7.99 1donA17 LYS 75 HA 0.01 0.03 0.47 -0.75 4.32 4.07 1donA17 LYS 75 HB2 0.01 -0.05 -0.24 -0.04 1.87 1.55 1donA17 LYS 75 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1donA17 LYS 75 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 1donA17 LYS 75 HG3 0.01 0.31 0.20 -0.04 1.46 1.94 1donA17 LYS 75 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1donA17 LYS 75 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1donA17 LYS 75 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1donA17 LYS 75 HE3 0.01 0.10 0.03 -0.04 2.99 3.08 1donA17 THR 76 H 0.00 0.11 -0.00 -0.55 8.28 7.84 1donA17 THR 76 HA 0.00 0.19 0.56 -0.75 4.39 4.39 1donA17 THR 76 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1donA17 THR 76 HG23 0.00 0.01 0.04 -0.04 1.22 1.23