============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 35 1.000 5.924 -3.428 3.119 -99.200 -91.000 TYR 38 0.840 6.065 5.487 1.474 -99.200 -91.000 TYR 44 0.840 1.837 8.854 -0.094 -99.200 -91.000 TYR 47 0.840 -2.243 4.179 -1.792 -99.200 -91.000 HIS 52 0.900 -11.658 -0.646 -2.209 -99.200 -91.000 HIS 66 0.900 -2.493 1.576 10.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n89A7 ALA 1 HA -0.01 -0.04 0.16 -0.75 4.34 3.69 1n89A7 ALA 1 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.43 1n89A7 CYS 2 H 0.01 0.14 0.01 -0.55 8.50 8.12 1n89A7 CYS 2 HA 0.04 -0.12 0.38 -0.75 4.58 4.14 1n89A7 CYS 2 HB2 0.04 0.26 0.19 -0.04 2.97 3.43 1n89A7 CYS 2 HB3 0.12 -0.18 0.04 -0.04 2.97 2.91 1n89A7 GLN 3 H 0.04 0.10 0.09 -0.55 8.47 8.15 1n89A7 GLN 3 HA 0.02 0.24 0.33 -0.75 4.36 4.20 1n89A7 GLN 3 HB2 0.02 -0.29 0.01 -0.04 2.15 1.86 1n89A7 GLN 3 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1n89A7 GLN 3 HG2 0.02 0.10 0.01 -0.04 2.40 2.48 1n89A7 GLN 3 HG3 0.03 -0.04 0.06 -0.04 2.39 2.39 1n89A7 GLN 3 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 1n89A7 GLN 3 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1n89A7 ALA 4 H 0.06 -0.03 -0.39 -0.55 8.40 7.49 1n89A7 ALA 4 HA 0.05 -0.02 0.24 -0.75 4.34 3.86 1n89A7 ALA 4 HB3 0.05 0.11 0.03 -0.04 1.41 1.57 1n89A7 SER 5 H 0.01 -0.04 -0.48 -0.55 8.46 7.40 1n89A7 SER 5 HA -0.03 0.17 0.76 -0.75 4.49 4.64 1n89A7 SER 5 HB2 0.00 0.19 -0.22 -0.04 3.95 3.88 1n89A7 SER 5 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1n89A7 GLN 6 H -0.00 0.02 0.02 -0.55 8.47 7.96 1n89A7 GLN 6 HA 0.01 0.24 0.56 -0.75 4.36 4.41 1n89A7 GLN 6 HB2 0.04 -0.05 -0.01 -0.04 2.15 2.09 1n89A7 GLN 6 HB3 0.04 0.06 -0.05 -0.04 2.02 2.03 1n89A7 GLN 6 HG2 0.02 0.08 -0.03 -0.04 2.40 2.43 1n89A7 GLN 6 HG3 0.03 -0.20 0.05 -0.04 2.39 2.23 1n89A7 GLN 6 HE21 0.03 -0.05 0.05 -0.04 6.97 6.96 1n89A7 GLN 6 HE22 0.03 0.12 0.10 -0.04 7.69 7.90 1n89A7 LEU 7 H -0.05 0.04 -0.23 -0.55 8.37 7.59 1n89A7 LEU 7 HA 0.02 0.22 0.71 -0.75 4.35 4.55 1n89A7 LEU 7 HB2 -0.23 0.08 -0.11 -0.04 1.64 1.35 1n89A7 LEU 7 HB3 -0.01 0.07 0.04 -0.04 1.64 1.70 1n89A7 LEU 7 HG -0.04 -0.19 -0.08 -0.04 1.64 1.28 1n89A7 LEU 7 HD13 -0.19 0.04 -0.06 -0.04 0.93 0.67 1n89A7 LEU 7 HD23 0.11 0.02 -0.09 -0.04 0.89 0.88 1n89A7 ALA 8 H -0.06 0.05 -0.37 -0.55 8.40 7.47 1n89A7 ALA 8 HA -0.08 0.09 0.34 -0.75 4.34 3.93 1n89A7 ALA 8 HB3 -0.04 0.06 0.07 -0.04 1.41 1.47 1n89A7 VAL 9 H 0.00 0.22 -0.29 -0.55 8.24 7.62 1n89A7 VAL 9 HA 0.01 0.09 0.31 -0.75 4.13 3.79 1n89A7 VAL 9 HB 0.01 0.05 0.04 -0.04 2.12 2.18 1n89A7 VAL 9 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 1n89A7 VAL 9 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.92 1n89A7 CYS 10 H 0.05 0.25 -0.80 -0.55 8.50 7.45 1n89A7 CYS 10 HA 0.04 0.07 0.51 -0.75 4.58 4.45 1n89A7 CYS 10 HB2 0.07 -0.04 0.13 -0.04 2.97 3.09 1n89A7 CYS 10 HB3 0.20 0.11 0.04 -0.04 2.97 3.28 1n89A7 ALA 11 H 0.14 0.52 -0.09 -0.55 8.40 8.42 1n89A7 ALA 11 HA 0.16 -0.04 0.39 -0.75 4.34 4.10 1n89A7 ALA 11 HB3 0.14 0.02 0.13 -0.04 1.41 1.67 1n89A7 SER 12 H 0.04 0.29 -0.77 -0.55 8.46 7.46 1n89A7 SER 12 HA 0.01 -0.01 0.34 -0.75 4.49 4.09 1n89A7 SER 12 HB2 0.01 0.13 0.10 -0.04 3.95 4.15 1n89A7 SER 12 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 1n89A7 ALA 13 H 0.00 0.81 -0.26 -0.55 8.40 8.40 1n89A7 ALA 13 HA 0.04 0.00 0.61 -0.75 4.34 4.25 1n89A7 ALA 13 HB3 0.01 0.04 -0.18 -0.04 1.41 1.24 1n89A7 ILE 14 H -0.12 0.10 -0.13 -0.55 8.25 7.55 1n89A7 ILE 14 HA -0.28 0.01 0.49 -0.75 4.18 3.64 1n89A7 ILE 14 HB -0.70 -0.14 0.19 -0.04 1.89 1.20 1n89A7 ILE 14 HG12 -1.48 0.05 -0.03 -0.04 1.49 -0.01 1n89A7 ILE 14 HG13 -0.42 -0.05 -0.07 -0.04 1.21 0.63 1n89A7 ILE 14 HG23 -0.77 0.02 -0.02 -0.04 0.93 0.12 1n89A7 ILE 14 HD13 -0.12 -0.03 -0.28 -0.04 0.88 0.42 1n89A7 LEU 15 H -0.13 0.20 0.14 -0.55 8.37 8.04 1n89A7 LEU 15 HA -0.08 0.12 0.40 -0.75 4.35 4.03 1n89A7 LEU 15 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.66 1n89A7 LEU 15 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1n89A7 LEU 15 HG 0.03 -0.07 0.03 -0.04 1.64 1.58 1n89A7 LEU 15 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1n89A7 LEU 15 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1n89A7 SER 16 H -0.01 0.06 -0.03 -0.55 8.46 7.94 1n89A7 SER 16 HA 0.00 0.03 0.34 -0.75 4.49 4.11 1n89A7 SER 16 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1n89A7 SER 16 HB3 0.01 0.14 0.24 -0.04 3.93 4.27 1n89A7 GLY 17 H 0.03 0.27 -0.26 -0.55 8.43 7.92 1n89A7 GLY 17 HA2 0.25 0.23 0.20 -0.51 4.01 4.18 1n89A7 GLY 17 HA3 0.18 0.18 0.72 -0.51 4.01 4.59 1n89A7 ALA 18 H 0.02 0.44 0.19 -0.55 8.40 8.50 1n89A7 ALA 18 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1n89A7 ALA 18 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1n89A7 LYS 19 H -0.01 0.14 0.02 -0.55 8.42 8.01 1n89A7 LYS 19 HA -0.06 0.11 0.36 -0.75 4.32 3.97 1n89A7 LYS 19 HB2 -0.03 0.00 0.03 -0.04 1.87 1.83 1n89A7 LYS 19 HB3 -0.04 0.16 0.17 -0.04 1.79 2.04 1n89A7 LYS 19 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1n89A7 LYS 19 HG3 -0.02 -0.18 -0.51 -0.04 1.46 0.71 1n89A7 LYS 19 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.57 1n89A7 LYS 19 HD3 -0.01 0.15 -0.12 -0.04 1.68 1.66 1n89A7 LYS 19 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1n89A7 LYS 19 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1n89A7 PRO 20 HA -0.00 0.02 0.33 -0.51 4.44 4.27 1n89A7 PRO 20 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.21 1n89A7 PRO 20 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1n89A7 PRO 20 HG2 -0.02 0.07 0.03 -0.04 2.03 2.07 1n89A7 PRO 20 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1n89A7 PRO 20 HD2 -0.03 0.13 0.15 -0.04 3.68 3.88 1n89A7 PRO 20 HD3 -0.05 0.18 0.15 -0.04 3.65 3.88 1n89A7 SER 21 H -0.00 0.20 0.12 -0.55 8.46 8.23 1n89A7 SER 21 HA -0.00 0.11 0.46 -0.75 4.49 4.30 1n89A7 SER 21 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 1n89A7 SER 21 HB3 0.00 -0.23 0.03 -0.04 3.93 3.69 1n89A7 GLY 22 H -0.00 0.26 0.14 -0.55 8.43 8.29 1n89A7 GLY 22 HA2 0.00 0.14 0.40 -0.51 4.01 4.05 1n89A7 GLY 22 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 1n89A7 GLU 23 H 0.01 0.08 -0.36 -0.55 8.60 7.78 1n89A7 GLU 23 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1n89A7 GLU 23 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1n89A7 GLU 23 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 1n89A7 GLU 23 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1n89A7 GLU 23 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1n89A7 CYS 24 H 0.01 0.24 -0.20 -0.55 8.50 8.00 1n89A7 CYS 24 HA 0.02 0.02 0.34 -0.75 4.58 4.22 1n89A7 CYS 24 HB2 0.02 -0.01 0.08 -0.04 2.97 3.02 1n89A7 CYS 24 HB3 0.01 0.16 0.07 -0.04 2.97 3.18 1n89A7 CYS 25 H 0.01 0.25 -0.60 -0.55 8.50 7.60 1n89A7 CYS 25 HA -0.00 0.05 0.46 -0.75 4.58 4.34 1n89A7 CYS 25 HB2 0.00 0.20 0.22 -0.04 2.97 3.35 1n89A7 CYS 25 HB3 0.00 0.03 -0.00 -0.04 2.97 2.96 1n89A7 GLY 26 H 0.01 0.41 0.08 -0.55 8.43 8.39 1n89A7 GLY 26 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1n89A7 GLY 26 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 1n89A7 ASN 27 H 0.03 0.42 -0.45 -0.55 8.53 7.98 1n89A7 ASN 27 HA 0.04 0.06 0.51 -0.75 4.76 4.61 1n89A7 ASN 27 HB2 0.04 0.02 0.18 -0.04 2.88 3.08 1n89A7 ASN 27 HB3 0.04 -0.06 0.08 -0.04 2.79 2.80 1n89A7 ASN 27 HD21 0.02 -0.06 0.05 -0.04 7.03 7.00 1n89A7 ASN 27 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1n89A7 LEU 28 H 0.05 0.56 0.06 -0.55 8.37 8.50 1n89A7 LEU 28 HA 0.17 -0.11 0.34 -0.75 4.35 3.99 1n89A7 LEU 28 HB2 0.10 -0.15 0.11 -0.04 1.64 1.67 1n89A7 LEU 28 HB3 0.06 0.01 0.15 -0.04 1.64 1.82 1n89A7 LEU 28 HG 0.02 0.27 0.23 -0.04 1.64 2.11 1n89A7 LEU 28 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.57 1n89A7 LEU 28 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 1n89A7 ARG 29 H 0.07 0.41 -0.74 -0.55 8.46 7.64 1n89A7 ARG 29 HA 0.13 -0.02 0.36 -0.75 4.34 4.06 1n89A7 ARG 29 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 1n89A7 ARG 29 HB3 0.05 0.00 -0.06 -0.04 1.80 1.75 1n89A7 ARG 29 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.54 1n89A7 ARG 29 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.66 1n89A7 ARG 29 HD2 0.05 -0.17 -0.06 -0.04 3.22 3.00 1n89A7 ARG 29 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 1n89A7 ALA 30 H 0.07 0.48 -0.14 -0.55 8.40 8.27 1n89A7 ALA 30 HA 0.04 0.05 0.33 -0.75 4.34 4.01 1n89A7 ALA 30 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 1n89A7 GLN 31 H 0.13 0.23 -0.80 -0.55 8.47 7.49 1n89A7 GLN 31 HA 0.01 0.10 0.59 -0.75 4.36 4.30 1n89A7 GLN 31 HB2 0.17 -0.10 0.29 -0.04 2.15 2.47 1n89A7 GLN 31 HB3 -0.02 -0.15 0.11 -0.04 2.02 1.92 1n89A7 GLN 31 HG2 0.10 -0.01 -0.04 -0.04 2.40 2.42 1n89A7 GLN 31 HG3 0.22 0.12 0.19 -0.04 2.39 2.88 1n89A7 GLN 31 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 1n89A7 GLN 31 HE22 0.19 -0.02 -0.05 -0.04 7.69 7.77 1n89A7 GLN 32 H 0.38 0.40 0.20 -0.55 8.47 8.90 1n89A7 GLN 32 HA 0.48 -0.04 0.34 -0.75 4.36 4.39 1n89A7 GLN 32 HB2 0.11 0.32 -0.23 -0.04 2.15 2.31 1n89A7 GLN 32 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1n89A7 GLN 32 HG2 0.09 -0.01 0.08 -0.04 2.40 2.52 1n89A7 GLN 32 HG3 0.22 -0.09 0.11 -0.04 2.39 2.59 1n89A7 GLN 32 HE21 0.06 -0.03 -0.00 -0.04 6.97 6.96 1n89A7 GLN 32 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 1n89A7 GLY 33 H -0.58 -0.33 -0.70 -0.55 8.43 6.27 1n89A7 GLY 33 HA2 -0.37 0.03 0.28 -0.51 4.01 3.44 1n89A7 GLY 33 HA3 -0.20 0.21 0.39 -0.51 4.01 3.90 1n89A7 CYS 34 H -0.86 -0.25 0.11 -0.55 8.50 6.95 1n89A7 CYS 34 HA -0.23 0.32 0.84 -0.75 4.58 4.75 1n89A7 CYS 34 HB2 -0.12 0.12 -0.17 -0.04 2.97 2.77 1n89A7 CYS 34 HB3 -0.00 -0.08 -0.01 -0.04 2.97 2.84 1n89A7 PHE 35 H -0.66 -0.06 0.16 -0.55 8.34 7.23 1n89A7 PHE 35 HA 0.33 0.10 0.38 -0.75 4.62 4.67 1n89A7 PHE 35 HB2 0.11 0.11 -0.07 -0.04 3.15 3.25 1n89A7 PHE 35 HB3 0.11 0.04 0.11 -0.04 3.06 3.28 1n89A7 PHE 35 HD2 0.06 0.07 0.03 -0.04 7.28 7.39 1n89A7 PHE 35 HE2 0.03 0.11 -0.01 -0.04 7.38 7.47 1n89A7 PHE 35 HZ 0.03 0.19 -0.10 -0.04 7.32 7.39 1n89A7 CYS 36 H 0.06 0.07 -0.23 -0.55 8.50 7.86 1n89A7 CYS 36 HA 0.19 0.03 0.33 -0.75 4.58 4.38 1n89A7 CYS 36 HB2 0.13 -0.02 -0.05 -0.04 2.97 2.99 1n89A7 CYS 36 HB3 0.00 0.13 -0.17 -0.04 2.97 2.89 1n89A7 GLN 37 H -0.11 0.10 -0.52 -0.55 8.47 7.39 1n89A7 GLN 37 HA -0.11 0.09 0.30 -0.75 4.36 3.87 1n89A7 GLN 37 HB2 -0.40 0.22 0.09 -0.04 2.15 2.01 1n89A7 GLN 37 HB3 -0.29 0.00 0.03 -0.04 2.02 1.71 1n89A7 GLN 37 HG2 -0.14 0.02 0.00 -0.04 2.40 2.24 1n89A7 GLN 37 HG3 -0.17 -0.12 -0.06 -0.04 2.39 1.99 1n89A7 GLN 37 HE21 -0.12 0.02 0.03 -0.04 6.97 6.85 1n89A7 GLN 37 HE22 -0.12 -0.02 0.01 -0.04 7.69 7.53 1n89A7 TYR 38 H 0.02 0.40 -0.46 -0.55 8.29 7.69 1n89A7 TYR 38 HA -0.07 0.07 0.55 -0.75 4.56 4.36 1n89A7 TYR 38 HB2 0.09 0.22 0.15 -0.04 3.06 3.47 1n89A7 TYR 38 HB3 0.10 -0.06 0.05 -0.04 2.98 3.03 1n89A7 TYR 38 HD2 -0.15 -0.03 0.01 -0.04 7.15 6.93 1n89A7 TYR 38 HE2 -0.12 -0.05 -0.08 -0.04 6.85 6.56 1n89A7 ALA 39 H 0.09 0.38 -0.20 -0.55 8.40 8.12 1n89A7 ALA 39 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1n89A7 ALA 39 HB3 -0.13 0.03 0.20 -0.04 1.41 1.47 1n89A7 LYS 40 H -0.02 0.20 -0.75 -0.55 8.42 7.29 1n89A7 LYS 40 HA -0.03 0.19 0.78 -0.75 4.32 4.50 1n89A7 LYS 40 HB2 -0.04 -0.03 -0.06 -0.04 1.87 1.70 1n89A7 LYS 40 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 1n89A7 LYS 40 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1n89A7 LYS 40 HG3 -0.01 -0.03 0.13 -0.04 1.46 1.51 1n89A7 LYS 40 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1n89A7 LYS 40 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1n89A7 LYS 40 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1n89A7 LYS 40 HE3 0.00 0.12 0.06 -0.04 2.99 3.13 1n89A7 ASP 41 H 0.03 0.56 -0.26 -0.55 8.40 8.19 1n89A7 ASP 41 HA -0.02 0.14 0.61 -0.75 4.63 4.60 1n89A7 ASP 41 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 1n89A7 ASP 41 HB3 0.08 0.14 0.18 -0.04 2.70 3.05 1n89A7 PRO 42 HA 0.05 0.16 0.41 -0.51 4.44 4.54 1n89A7 PRO 42 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1n89A7 PRO 42 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1n89A7 PRO 42 HG2 0.01 -0.12 0.19 -0.04 2.03 2.07 1n89A7 PRO 42 HG3 0.00 0.11 0.13 -0.04 2.03 2.23 1n89A7 PRO 42 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 1n89A7 PRO 42 HD3 -0.00 0.32 0.28 -0.04 3.65 4.21 1n89A7 THR 43 H 0.05 0.20 0.06 -0.55 8.28 8.04 1n89A7 THR 43 HA 0.10 0.10 0.39 -0.75 4.39 4.22 1n89A7 THR 43 HB 0.23 0.03 -0.01 -0.04 4.32 4.53 1n89A7 THR 43 HG23 0.06 0.02 0.07 -0.04 1.22 1.32 1n89A7 TYR 44 H 0.23 0.09 -0.80 -0.55 8.29 7.26 1n89A7 TYR 44 HA 0.04 0.12 0.71 -0.75 4.56 4.67 1n89A7 TYR 44 HB2 0.06 0.10 0.01 -0.04 3.06 3.19 1n89A7 TYR 44 HB3 0.03 -0.05 0.13 -0.04 2.98 3.05 1n89A7 TYR 44 HD2 -0.14 -0.08 -0.32 -0.04 7.15 6.57 1n89A7 TYR 44 HE2 -0.32 -0.02 -0.05 -0.04 6.85 6.41 1n89A7 GLY 45 H 0.14 0.64 -0.39 -0.55 8.43 8.27 1n89A7 GLY 45 HA2 0.10 0.11 0.42 -0.51 4.01 4.13 1n89A7 GLY 45 HA3 0.08 0.11 0.34 -0.51 4.01 4.04 1n89A7 GLN 46 H 0.08 0.18 -0.26 -0.55 8.47 7.92 1n89A7 GLN 46 HA 0.02 0.15 0.40 -0.75 4.36 4.18 1n89A7 GLN 46 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.08 1n89A7 GLN 46 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 1n89A7 GLN 46 HG2 0.04 -0.06 0.00 -0.04 2.40 2.34 1n89A7 GLN 46 HG3 0.03 0.03 0.02 -0.04 2.39 2.41 1n89A7 GLN 46 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1n89A7 GLN 46 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1n89A7 TYR 47 H 0.14 0.12 -0.47 -0.55 8.29 7.53 1n89A7 TYR 47 HA -0.07 0.07 0.41 -0.75 4.56 4.21 1n89A7 TYR 47 HB2 -0.20 -0.04 0.07 -0.04 3.06 2.85 1n89A7 TYR 47 HB3 -0.04 0.12 0.05 -0.04 2.98 3.06 1n89A7 TYR 47 HD2 -0.11 0.05 -0.12 -0.04 7.15 6.93 1n89A7 TYR 47 HE2 -0.08 -0.04 -0.01 -0.04 6.85 6.68 1n89A7 ILE 48 H 0.17 0.51 -0.04 -0.55 8.25 8.34 1n89A7 ILE 48 HA 0.12 -0.02 0.45 -0.75 4.18 3.98 1n89A7 ILE 48 HB 0.09 0.12 0.10 -0.04 1.89 2.17 1n89A7 ILE 48 HG12 0.20 0.15 0.06 -0.04 1.49 1.86 1n89A7 ILE 48 HG13 0.09 0.11 0.01 -0.04 1.21 1.38 1n89A7 ILE 48 HG23 0.04 0.00 0.02 -0.04 0.93 0.95 1n89A7 ILE 48 HD13 0.19 -0.06 -0.16 -0.04 0.88 0.81 1n89A7 ARG 49 H 0.06 0.41 -0.26 -0.55 8.46 8.11 1n89A7 ARG 49 HA 0.05 0.09 0.51 -0.75 4.34 4.24 1n89A7 ARG 49 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 1n89A7 ARG 49 HB3 0.02 -0.06 0.18 -0.04 1.80 1.89 1n89A7 ARG 49 HG2 0.09 0.01 0.07 -0.04 1.67 1.79 1n89A7 ARG 49 HG3 0.05 -0.07 0.03 -0.04 1.67 1.64 1n89A7 ARG 49 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 1n89A7 ARG 49 HD3 0.12 0.01 -0.05 -0.04 3.22 3.26 1n89A7 SER 50 H -0.05 0.14 -1.17 -0.55 8.46 6.83 1n89A7 SER 50 HA -0.16 0.20 0.58 -0.75 4.49 4.36 1n89A7 SER 50 HB2 -0.24 0.28 0.10 -0.04 3.95 4.05 1n89A7 SER 50 HB3 -0.22 -0.36 0.03 -0.04 3.93 3.35 1n89A7 PRO 51 HA -0.04 0.16 0.56 -0.51 4.44 4.61 1n89A7 PRO 51 HB2 0.12 0.03 0.01 -0.04 2.28 2.39 1n89A7 PRO 51 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1n89A7 PRO 51 HG2 -0.51 0.08 0.15 -0.04 2.03 1.71 1n89A7 PRO 51 HG3 -0.13 0.09 0.13 -0.04 2.03 2.08 1n89A7 PRO 51 HD2 -0.71 0.08 0.31 -0.04 3.68 3.32 1n89A7 PRO 51 HD3 -0.26 0.26 0.31 -0.04 3.65 3.92 1n89A7 HIS 52 H -0.58 0.31 0.10 -0.55 8.41 7.68 1n89A7 HIS 52 HA -0.04 0.12 0.54 -0.75 4.63 4.49 1n89A7 HIS 52 HB2 -0.07 0.08 -0.12 -0.04 3.26 3.11 1n89A7 HIS 52 HB3 -0.04 -0.03 0.06 -0.04 3.20 3.14 1n89A7 HIS 52 HD2 -0.03 -0.09 -0.11 -0.04 6.97 6.69 1n89A7 HIS 52 HE1 -0.04 0.10 0.09 -0.04 7.75 7.85 1n89A7 ALA 53 H -0.12 0.15 -0.46 -0.55 8.40 7.42 1n89A7 ALA 53 HA -0.07 0.01 0.31 -0.75 4.34 3.83 1n89A7 ALA 53 HB3 -0.11 0.08 0.03 -0.04 1.41 1.37 1n89A7 ARG 54 H -0.02 0.35 -0.24 -0.55 8.46 8.00 1n89A7 ARG 54 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1n89A7 ARG 54 HB2 0.00 0.15 0.11 -0.04 1.90 2.12 1n89A7 ARG 54 HB3 0.00 0.04 -0.07 -0.04 1.80 1.74 1n89A7 ARG 54 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1n89A7 ARG 54 HG3 0.03 -0.03 0.06 -0.04 1.67 1.70 1n89A7 ARG 54 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.16 1n89A7 ARG 54 HD3 0.01 0.08 0.02 -0.04 3.22 3.29 1n89A7 ASP 55 H 0.01 0.18 -0.58 -0.55 8.40 7.47 1n89A7 ASP 55 HA 0.00 0.07 0.44 -0.75 4.63 4.38 1n89A7 ASP 55 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1n89A7 ASP 55 HB3 0.02 0.09 0.06 -0.04 2.70 2.84 1n89A7 THR 56 H 0.00 0.57 -0.12 -0.55 8.28 8.18 1n89A7 THR 56 HA -0.01 0.00 0.39 -0.75 4.39 4.02 1n89A7 THR 56 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1n89A7 THR 56 HG23 -0.00 -0.04 -0.01 -0.04 1.22 1.13 1n89A7 LEU 57 H -0.02 0.55 -0.11 -0.55 8.37 8.24 1n89A7 LEU 57 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 1n89A7 LEU 57 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 1n89A7 LEU 57 HB3 -0.07 0.10 0.01 -0.04 1.64 1.65 1n89A7 LEU 57 HG -0.13 -0.07 0.03 -0.04 1.64 1.42 1n89A7 LEU 57 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1n89A7 LEU 57 HD23 -0.27 0.03 0.04 -0.04 0.89 0.64 1n89A7 THR 58 H -0.02 0.52 -0.18 -0.55 8.28 8.05 1n89A7 THR 58 HA -0.02 -0.03 0.40 -0.75 4.39 3.99 1n89A7 THR 58 HB -0.01 0.07 0.16 -0.04 4.32 4.50 1n89A7 THR 58 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 1n89A7 SER 59 H -0.01 0.66 -0.20 -0.55 8.46 8.36 1n89A7 SER 59 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 1n89A7 SER 59 HB2 -0.01 0.21 0.16 -0.04 3.95 4.27 1n89A7 SER 59 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1n89A7 CYS 60 H -0.03 0.25 -0.71 -0.55 8.50 7.47 1n89A7 CYS 60 HA -0.01 0.00 0.51 -0.75 4.58 4.32 1n89A7 CYS 60 HB2 -0.04 0.07 0.13 -0.04 2.97 3.10 1n89A7 CYS 60 HB3 -0.05 -0.02 -0.01 -0.04 2.97 2.85 1n89A7 GLY 61 H -0.03 0.25 -0.09 -0.55 8.43 8.02 1n89A7 GLY 61 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1n89A7 GLY 61 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 1n89A7 LEU 62 H -0.04 0.11 -0.04 -0.55 8.37 7.85 1n89A7 LEU 62 HA 0.01 0.26 0.94 -0.75 4.35 4.81 1n89A7 LEU 62 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.53 1n89A7 LEU 62 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.63 1n89A7 LEU 62 HG -0.09 0.08 -0.00 -0.04 1.64 1.59 1n89A7 LEU 62 HD13 -0.39 0.02 0.06 -0.04 0.93 0.58 1n89A7 LEU 62 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1n89A7 ALA 63 H -0.10 0.17 0.15 -0.55 8.40 8.07 1n89A7 ALA 63 HA 0.03 0.20 0.62 -0.75 4.34 4.43 1n89A7 ALA 63 HB3 0.13 0.01 -0.09 -0.04 1.41 1.42 1n89A7 VAL 64 H 0.05 0.20 0.12 -0.55 8.24 8.06 1n89A7 VAL 64 HA 0.03 0.17 0.91 -0.75 4.13 4.49 1n89A7 VAL 64 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 1n89A7 VAL 64 HG13 0.05 0.02 0.01 -0.04 0.97 1.02 1n89A7 VAL 64 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1n89A7 PRO 65 HA 0.14 -0.04 0.31 -0.51 4.44 4.34 1n89A7 PRO 65 HB2 0.03 0.01 0.16 -0.04 2.28 2.43 1n89A7 PRO 65 HB3 0.11 -0.03 0.09 -0.04 2.02 2.15 1n89A7 PRO 65 HG2 0.28 0.11 -0.03 -0.04 2.03 2.34 1n89A7 PRO 65 HG3 0.12 0.05 0.04 -0.04 2.03 2.20 1n89A7 PRO 65 HD2 0.08 0.12 0.19 -0.04 3.68 4.03 1n89A7 PRO 65 HD3 0.05 0.12 0.14 -0.04 3.65 3.91 1n89A7 HIS 66 H -0.08 0.10 0.13 -0.55 8.41 8.01 1n89A7 HIS 66 HA 0.04 0.06 0.26 -0.75 4.63 4.24 1n89A7 HIS 66 HB2 0.03 0.18 -0.23 -0.04 3.26 3.21 1n89A7 HIS 66 HB3 0.03 -0.01 0.18 -0.04 3.20 3.35 1n89A7 HIS 66 HD2 0.03 -0.00 0.00 -0.04 6.97 6.95 1n89A7 HIS 66 HE1 0.04 0.06 -0.06 -0.04 7.75 7.75 1n89A7 CYS 67 H 0.07 -0.06 -0.36 -0.55 8.50 7.60 1n89A7 CYS 67 HA 0.07 0.24 0.38 -0.75 4.58 4.51 1n89A7 CYS 67 HB2 0.04 0.02 -0.00 -0.04 2.97 2.99 1n89A7 CYS 67 HB3 0.08 0.17 -0.05 -0.04 2.97 3.12