============================================================================= 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 4.565 -2.906 2.491 -99.200 -91.000 TYR 38 0.840 6.272 5.580 1.814 -99.200 -91.000 TYR 44 0.840 1.903 7.567 0.235 -99.200 -91.000 TYR 47 0.840 -2.161 4.629 -1.659 -99.200 -91.000 HIS 52 0.900 -11.959 0.079 -1.494 -99.200 -91.000 HIS 66 0.900 -1.599 0.784 10.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n89A4 ALA 1 HA 0.00 -0.08 0.14 -0.75 4.34 3.65 1n89A4 ALA 1 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 1n89A4 CYS 2 H 0.01 0.04 0.06 -0.55 8.50 8.06 1n89A4 CYS 2 HA 0.08 -0.18 0.42 -0.75 4.58 4.14 1n89A4 CYS 2 HB2 0.08 0.31 0.16 -0.04 2.97 3.48 1n89A4 CYS 2 HB3 0.21 -0.11 0.02 -0.04 2.97 3.06 1n89A4 GLN 3 H 0.08 0.05 0.10 -0.55 8.47 8.15 1n89A4 GLN 3 HA 0.04 0.25 0.36 -0.75 4.36 4.25 1n89A4 GLN 3 HB2 0.04 0.05 0.13 -0.04 2.15 2.34 1n89A4 GLN 3 HB3 0.04 -0.36 0.04 -0.04 2.02 1.71 1n89A4 GLN 3 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.32 1n89A4 GLN 3 HG3 0.03 0.11 0.06 -0.04 2.39 2.55 1n89A4 GLN 3 HE21 0.03 0.02 -0.08 -0.04 6.97 6.89 1n89A4 GLN 3 HE22 0.02 0.06 -0.03 -0.04 7.69 7.69 1n89A4 ALA 4 H 0.14 -0.02 -0.19 -0.55 8.40 7.79 1n89A4 ALA 4 HA 0.05 -0.04 0.19 -0.75 4.34 3.79 1n89A4 ALA 4 HB3 0.09 0.10 -0.03 -0.04 1.41 1.52 1n89A4 SER 5 H 0.03 -0.17 -0.47 -0.55 8.46 7.30 1n89A4 SER 5 HA -0.01 0.25 0.93 -0.75 4.49 4.91 1n89A4 SER 5 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 1n89A4 SER 5 HB3 0.01 0.22 -0.13 -0.04 3.93 4.00 1n89A4 GLN 6 H 0.02 -0.02 -0.01 -0.55 8.47 7.90 1n89A4 GLN 6 HA -0.00 0.20 0.58 -0.75 4.36 4.38 1n89A4 GLN 6 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 1n89A4 GLN 6 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 1n89A4 GLN 6 HG2 0.01 -0.05 -0.10 -0.04 2.40 2.22 1n89A4 GLN 6 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 1n89A4 GLN 6 HE21 -0.01 0.04 0.00 -0.04 6.97 6.97 1n89A4 GLN 6 HE22 -0.00 0.03 0.04 -0.04 7.69 7.71 1n89A4 LEU 7 H -0.03 0.26 -0.68 -0.55 8.37 7.37 1n89A4 LEU 7 HA -0.00 0.18 0.58 -0.75 4.35 4.36 1n89A4 LEU 7 HB2 -0.19 0.02 -0.20 -0.04 1.64 1.23 1n89A4 LEU 7 HB3 -0.16 0.06 -0.07 -0.04 1.64 1.43 1n89A4 LEU 7 HG 0.01 -0.22 -0.86 -0.04 1.64 0.54 1n89A4 LEU 7 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 1n89A4 LEU 7 HD23 0.09 0.01 0.04 -0.04 0.89 0.98 1n89A4 ALA 8 H -0.07 0.15 -0.05 -0.55 8.40 7.88 1n89A4 ALA 8 HA -0.08 0.10 0.37 -0.75 4.34 3.98 1n89A4 ALA 8 HB3 -0.03 0.07 0.10 -0.04 1.41 1.51 1n89A4 VAL 9 H -0.01 0.13 -0.28 -0.55 8.24 7.53 1n89A4 VAL 9 HA 0.01 0.12 0.33 -0.75 4.13 3.84 1n89A4 VAL 9 HB 0.00 0.06 0.05 -0.04 2.12 2.19 1n89A4 VAL 9 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.69 1n89A4 VAL 9 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1n89A4 CYS 10 H 0.03 0.49 -0.58 -0.55 8.50 7.89 1n89A4 CYS 10 HA 0.03 0.08 0.55 -0.75 4.58 4.49 1n89A4 CYS 10 HB2 0.05 -0.07 0.08 -0.04 2.97 3.00 1n89A4 CYS 10 HB3 0.13 0.08 0.01 -0.04 2.97 3.15 1n89A4 ALA 11 H 0.12 0.39 -0.09 -0.55 8.40 8.27 1n89A4 ALA 11 HA 0.09 -0.02 0.36 -0.75 4.34 4.01 1n89A4 ALA 11 HB3 0.17 0.03 0.13 -0.04 1.41 1.69 1n89A4 SER 12 H 0.03 0.25 -0.78 -0.55 8.46 7.41 1n89A4 SER 12 HA 0.01 0.00 0.35 -0.75 4.49 4.11 1n89A4 SER 12 HB2 0.01 0.09 0.04 -0.04 3.95 4.04 1n89A4 SER 12 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1n89A4 ALA 13 H -0.01 0.77 -0.21 -0.55 8.40 8.40 1n89A4 ALA 13 HA 0.02 -0.05 0.56 -0.75 4.34 4.10 1n89A4 ALA 13 HB3 -0.00 0.00 -0.17 -0.04 1.41 1.20 1n89A4 ILE 14 H -0.12 0.12 -0.18 -0.55 8.25 7.52 1n89A4 ILE 14 HA -0.23 -0.01 0.44 -0.75 4.18 3.63 1n89A4 ILE 14 HB -0.74 -0.12 0.16 -0.04 1.89 1.15 1n89A4 ILE 14 HG12 -1.33 0.01 -0.07 -0.04 1.49 0.06 1n89A4 ILE 14 HG13 -0.39 -0.04 -0.05 -0.04 1.21 0.68 1n89A4 ILE 14 HG23 -0.79 0.01 -0.05 -0.04 0.93 0.07 1n89A4 ILE 14 HD13 -0.14 -0.03 -0.30 -0.04 0.88 0.36 1n89A4 LEU 15 H -0.11 0.31 0.12 -0.55 8.37 8.14 1n89A4 LEU 15 HA -0.04 0.11 0.38 -0.75 4.35 4.05 1n89A4 LEU 15 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1n89A4 LEU 15 HB3 0.02 0.03 -0.01 -0.04 1.64 1.65 1n89A4 LEU 15 HG 0.10 -0.11 0.05 -0.04 1.64 1.64 1n89A4 LEU 15 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 1n89A4 LEU 15 HD23 0.07 0.03 -0.03 -0.04 0.89 0.92 1n89A4 SER 16 H 0.01 0.06 -0.03 -0.55 8.46 7.96 1n89A4 SER 16 HA 0.02 0.03 0.36 -0.75 4.49 4.15 1n89A4 SER 16 HB2 0.01 -0.09 0.20 -0.04 3.95 4.04 1n89A4 SER 16 HB3 0.01 -0.02 0.24 -0.04 3.93 4.12 1n89A4 GLY 17 H 0.03 0.43 0.05 -0.55 8.43 8.39 1n89A4 GLY 17 HA2 0.18 0.25 0.23 -0.51 4.01 4.16 1n89A4 GLY 17 HA3 0.07 0.21 0.85 -0.51 4.01 4.63 1n89A4 ALA 18 H -0.00 0.17 0.15 -0.55 8.40 8.17 1n89A4 ALA 18 HA -0.03 0.08 0.41 -0.75 4.34 4.04 1n89A4 ALA 18 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1n89A4 LYS 19 H -0.01 0.14 0.06 -0.55 8.42 8.06 1n89A4 LYS 19 HA -0.03 0.12 0.36 -0.75 4.32 4.01 1n89A4 LYS 19 HB2 -0.02 0.00 0.04 -0.04 1.87 1.86 1n89A4 LYS 19 HB3 -0.03 0.18 0.10 -0.04 1.79 2.00 1n89A4 LYS 19 HG2 -0.01 -0.14 -0.10 -0.04 1.46 1.17 1n89A4 LYS 19 HG3 -0.01 0.02 -0.09 -0.04 1.46 1.33 1n89A4 LYS 19 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1n89A4 LYS 19 HD3 -0.02 0.11 -0.35 -0.04 1.68 1.38 1n89A4 LYS 19 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 1n89A4 LYS 19 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1n89A4 PRO 20 HA 0.00 0.03 0.35 -0.51 4.44 4.32 1n89A4 PRO 20 HB2 0.00 -0.04 0.07 -0.04 2.28 2.28 1n89A4 PRO 20 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1n89A4 PRO 20 HG2 -0.00 0.03 -0.06 -0.04 2.03 1.96 1n89A4 PRO 20 HG3 0.00 0.09 -0.01 -0.04 2.03 2.08 1n89A4 PRO 20 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1n89A4 PRO 20 HD3 -0.01 0.16 0.09 -0.04 3.65 3.85 1n89A4 SER 21 H 0.00 0.23 0.12 -0.55 8.46 8.27 1n89A4 SER 21 HA -0.00 0.13 0.43 -0.75 4.49 4.30 1n89A4 SER 21 HB2 0.00 0.26 -0.38 -0.04 3.95 3.79 1n89A4 SER 21 HB3 0.00 -0.27 -0.03 -0.04 3.93 3.59 1n89A4 GLY 22 H -0.00 0.26 0.13 -0.55 8.43 8.27 1n89A4 GLY 22 HA2 -0.00 0.16 0.40 -0.51 4.01 4.06 1n89A4 GLY 22 HA3 -0.00 0.13 0.33 -0.51 4.01 3.96 1n89A4 GLU 23 H -0.00 0.08 -0.33 -0.55 8.60 7.80 1n89A4 GLU 23 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1n89A4 GLU 23 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 1n89A4 GLU 23 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1n89A4 GLU 23 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.29 1n89A4 GLU 23 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1n89A4 CYS 24 H 0.00 0.17 -0.16 -0.55 8.50 7.96 1n89A4 CYS 24 HA 0.00 -0.01 0.31 -0.75 4.58 4.12 1n89A4 CYS 24 HB2 0.02 -0.02 0.04 -0.04 2.97 2.96 1n89A4 CYS 24 HB3 0.01 0.15 0.04 -0.04 2.97 3.13 1n89A4 CYS 25 H -0.01 0.18 -0.75 -0.55 8.50 7.37 1n89A4 CYS 25 HA -0.02 0.07 0.40 -0.75 4.58 4.27 1n89A4 CYS 25 HB2 -0.01 0.04 0.17 -0.04 2.97 3.14 1n89A4 CYS 25 HB3 -0.02 0.04 -0.01 -0.04 2.97 2.93 1n89A4 GLY 26 H -0.02 0.42 0.01 -0.55 8.43 8.30 1n89A4 GLY 26 HA2 -0.04 0.11 0.55 -0.51 4.01 4.12 1n89A4 GLY 26 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 1n89A4 ASN 27 H -0.03 0.46 -0.19 -0.55 8.53 8.22 1n89A4 ASN 27 HA -0.02 0.04 0.47 -0.75 4.76 4.49 1n89A4 ASN 27 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1n89A4 ASN 27 HB3 -0.01 0.19 0.03 -0.04 2.79 2.96 1n89A4 ASN 27 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1n89A4 ASN 27 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.64 1n89A4 LEU 28 H -0.06 0.49 0.02 -0.55 8.37 8.27 1n89A4 LEU 28 HA -0.10 -0.05 0.39 -0.75 4.35 3.83 1n89A4 LEU 28 HB2 -0.76 -0.09 0.06 -0.04 1.64 0.81 1n89A4 LEU 28 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 1n89A4 LEU 28 HG -0.13 0.12 0.12 -0.04 1.64 1.71 1n89A4 LEU 28 HD13 -0.35 0.00 -0.16 -0.04 0.93 0.38 1n89A4 LEU 28 HD23 0.04 -0.06 -0.05 -0.04 0.89 0.78 1n89A4 ARG 29 H -0.15 0.16 -0.93 -0.55 8.46 7.00 1n89A4 ARG 29 HA -0.22 0.02 0.40 -0.75 4.34 3.79 1n89A4 ARG 29 HB2 -0.08 0.07 0.16 -0.04 1.90 2.01 1n89A4 ARG 29 HB3 -0.07 -0.00 -0.03 -0.04 1.80 1.66 1n89A4 ARG 29 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.58 1n89A4 ARG 29 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.54 1n89A4 ARG 29 HD2 -0.18 -0.06 -0.00 -0.04 3.22 2.93 1n89A4 ARG 29 HD3 -0.08 0.03 0.01 -0.04 3.22 3.14 1n89A4 ALA 30 H -0.07 0.49 -0.00 -0.55 8.40 8.27 1n89A4 ALA 30 HA -0.03 0.04 0.33 -0.75 4.34 3.92 1n89A4 ALA 30 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 1n89A4 GLN 31 H -0.08 0.18 -0.96 -0.55 8.47 7.07 1n89A4 GLN 31 HA 0.03 0.05 0.64 -0.75 4.36 4.32 1n89A4 GLN 31 HB2 0.05 0.05 0.26 -0.04 2.15 2.46 1n89A4 GLN 31 HB3 0.13 -0.29 0.13 -0.04 2.02 1.96 1n89A4 GLN 31 HG2 0.02 0.04 -0.04 -0.04 2.40 2.38 1n89A4 GLN 31 HG3 -0.00 0.08 0.09 -0.04 2.39 2.52 1n89A4 GLN 31 HE21 0.07 0.12 0.01 -0.04 6.97 7.13 1n89A4 GLN 31 HE22 0.13 -0.25 0.02 -0.04 7.69 7.56 1n89A4 GLN 32 H -0.17 0.52 0.21 -0.55 8.47 8.49 1n89A4 GLN 32 HA 0.06 -0.01 0.33 -0.75 4.36 3.98 1n89A4 GLN 32 HB2 -0.04 0.33 -0.19 -0.04 2.15 2.20 1n89A4 GLN 32 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1n89A4 GLN 32 HG2 0.02 -0.02 0.08 -0.04 2.40 2.44 1n89A4 GLN 32 HG3 0.04 -0.08 0.10 -0.04 2.39 2.41 1n89A4 GLN 32 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 1n89A4 GLN 32 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 1n89A4 GLY 33 H 0.16 -0.24 -0.82 -0.55 8.43 6.98 1n89A4 GLY 33 HA2 0.07 0.28 0.84 -0.51 4.01 4.69 1n89A4 GLY 33 HA3 0.04 0.11 0.32 -0.51 4.01 3.98 1n89A4 CYS 34 H 0.02 0.24 0.14 -0.55 8.50 8.35 1n89A4 CYS 34 HA -0.22 0.16 0.40 -0.75 4.58 4.17 1n89A4 CYS 34 HB2 -0.10 0.03 0.18 -0.04 2.97 3.03 1n89A4 CYS 34 HB3 -0.05 -0.05 0.04 -0.04 2.97 2.87 1n89A4 PHE 35 H 0.27 -0.03 -0.25 -0.55 8.34 7.78 1n89A4 PHE 35 HA 0.36 0.08 0.33 -0.75 4.62 4.64 1n89A4 PHE 35 HB2 0.12 0.04 0.10 -0.04 3.15 3.36 1n89A4 PHE 35 HB3 0.07 -0.17 0.11 -0.04 3.06 3.03 1n89A4 PHE 35 HD2 0.05 -0.12 -0.08 -0.04 7.28 7.10 1n89A4 PHE 35 HE2 0.04 0.04 -0.10 -0.04 7.38 7.32 1n89A4 PHE 35 HZ 0.04 0.10 -0.12 -0.04 7.32 7.29 1n89A4 CYS 36 H 0.17 0.09 -0.44 -0.55 8.50 7.77 1n89A4 CYS 36 HA -0.68 0.07 0.37 -0.75 4.58 3.59 1n89A4 CYS 36 HB2 0.12 -0.01 -0.06 -0.04 2.97 2.98 1n89A4 CYS 36 HB3 -0.02 0.10 0.04 -0.04 2.97 3.05 1n89A4 GLN 37 H -0.08 0.43 -0.04 -0.55 8.47 8.24 1n89A4 GLN 37 HA -0.08 0.11 0.43 -0.75 4.36 4.07 1n89A4 GLN 37 HB2 -0.09 -0.01 0.06 -0.04 2.15 2.06 1n89A4 GLN 37 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 1n89A4 GLN 37 HG2 -0.13 0.14 0.14 -0.04 2.40 2.51 1n89A4 GLN 37 HG3 -0.28 0.08 -0.02 -0.04 2.39 2.14 1n89A4 GLN 37 HE21 -0.08 0.01 -0.03 -0.04 6.97 6.83 1n89A4 GLN 37 HE22 -0.08 0.03 -0.01 -0.04 7.69 7.59 1n89A4 TYR 38 H -0.03 0.42 -0.52 -0.55 8.29 7.61 1n89A4 TYR 38 HA -0.02 -0.04 0.40 -0.75 4.56 4.15 1n89A4 TYR 38 HB2 0.01 0.14 0.18 -0.04 3.06 3.35 1n89A4 TYR 38 HB3 0.16 -0.05 -0.02 -0.04 2.98 3.03 1n89A4 TYR 38 HD2 0.05 -0.08 -0.14 -0.04 7.15 6.94 1n89A4 TYR 38 HE2 0.01 -0.08 -0.06 -0.04 6.85 6.68 1n89A4 ALA 39 H -0.08 0.40 -0.66 -0.55 8.40 7.51 1n89A4 ALA 39 HA -0.09 -0.01 0.33 -0.75 4.34 3.82 1n89A4 ALA 39 HB3 -0.42 0.08 0.16 -0.04 1.41 1.19 1n89A4 LYS 40 H -0.04 0.37 -0.53 -0.55 8.42 7.67 1n89A4 LYS 40 HA -0.03 0.14 0.74 -0.75 4.32 4.42 1n89A4 LYS 40 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1n89A4 LYS 40 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 1n89A4 LYS 40 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1n89A4 LYS 40 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 1n89A4 LYS 40 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1n89A4 LYS 40 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1n89A4 LYS 40 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1n89A4 LYS 40 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1n89A4 ASP 41 H 0.05 0.16 -0.07 -0.55 8.40 7.99 1n89A4 ASP 41 HA -0.05 0.06 0.44 -0.75 4.63 4.33 1n89A4 ASP 41 HB2 0.16 0.00 0.16 -0.04 2.71 2.99 1n89A4 ASP 41 HB3 0.01 0.14 0.26 -0.04 2.70 3.07 1n89A4 PRO 42 HA -0.00 0.01 0.59 -0.51 4.44 4.53 1n89A4 PRO 42 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 1n89A4 PRO 42 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1n89A4 PRO 42 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 1n89A4 PRO 42 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 1n89A4 PRO 42 HD2 -0.08 -0.02 0.25 -0.04 3.68 3.80 1n89A4 PRO 42 HD3 -0.04 0.40 0.35 -0.04 3.65 4.32 1n89A4 THR 43 H -0.19 0.14 -0.12 -0.55 8.28 7.56 1n89A4 THR 43 HA -0.08 0.10 0.30 -0.75 4.39 3.95 1n89A4 THR 43 HB -0.25 0.04 -0.10 -0.04 4.32 3.97 1n89A4 THR 43 HG23 -0.08 0.02 0.03 -0.04 1.22 1.15 1n89A4 TYR 44 H -0.33 0.04 -0.65 -0.55 8.29 6.80 1n89A4 TYR 44 HA -0.11 0.09 0.41 -0.75 4.56 4.19 1n89A4 TYR 44 HB2 -0.03 -0.13 0.05 -0.04 3.06 2.91 1n89A4 TYR 44 HB3 -0.19 0.02 -0.06 -0.04 2.98 2.71 1n89A4 TYR 44 HD2 -0.21 0.07 -0.04 -0.04 7.15 6.92 1n89A4 TYR 44 HE2 -0.45 0.03 -0.04 -0.04 6.85 6.35 1n89A4 GLY 45 H 0.14 -0.04 -0.07 -0.55 8.43 7.92 1n89A4 GLY 45 HA2 0.06 0.07 0.32 -0.51 4.01 3.96 1n89A4 GLY 45 HA3 0.08 0.28 0.92 -0.51 4.01 4.79 1n89A4 GLN 46 H 0.07 0.17 0.15 -0.55 8.47 8.32 1n89A4 GLN 46 HA 0.05 -0.00 0.28 -0.75 4.36 3.93 1n89A4 GLN 46 HB2 0.03 -0.04 -0.20 -0.04 2.15 1.89 1n89A4 GLN 46 HB3 0.02 0.23 0.03 -0.04 2.02 2.25 1n89A4 GLN 46 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.27 1n89A4 GLN 46 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1n89A4 GLN 46 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.87 1n89A4 GLN 46 HE22 -0.07 0.05 0.02 -0.04 7.69 7.64 1n89A4 TYR 47 H 0.22 -0.08 -0.57 -0.55 8.29 7.32 1n89A4 TYR 47 HA -0.02 0.16 0.27 -0.75 4.56 4.21 1n89A4 TYR 47 HB2 0.09 -0.03 -0.13 -0.04 3.06 2.96 1n89A4 TYR 47 HB3 0.06 0.00 -0.02 -0.04 2.98 2.99 1n89A4 TYR 47 HD2 -0.11 0.09 -0.19 -0.04 7.15 6.90 1n89A4 TYR 47 HE2 -0.14 -0.01 -0.05 -0.04 6.85 6.61 1n89A4 ILE 48 H 0.20 0.09 -0.07 -0.55 8.25 7.92 1n89A4 ILE 48 HA 0.07 0.08 0.44 -0.75 4.18 4.01 1n89A4 ILE 48 HB 0.06 0.06 0.05 -0.04 1.89 2.01 1n89A4 ILE 48 HG12 0.23 -0.15 -0.00 -0.04 1.49 1.52 1n89A4 ILE 48 HG13 0.07 0.18 0.00 -0.04 1.21 1.42 1n89A4 ILE 48 HG23 -0.06 0.01 0.03 -0.04 0.93 0.86 1n89A4 ILE 48 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.75 1n89A4 ARG 49 H 0.06 -0.06 -0.37 -0.55 8.46 7.54 1n89A4 ARG 49 HA 0.05 0.16 0.48 -0.75 4.34 4.27 1n89A4 ARG 49 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 1n89A4 ARG 49 HB3 0.02 0.03 0.14 -0.04 1.80 1.96 1n89A4 ARG 49 HG2 0.07 0.06 -0.01 -0.04 1.67 1.75 1n89A4 ARG 49 HG3 0.06 -0.11 -0.02 -0.04 1.67 1.56 1n89A4 ARG 49 HD2 0.04 -0.10 0.03 -0.04 3.22 3.15 1n89A4 ARG 49 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1n89A4 SER 50 H -0.05 0.13 -1.19 -0.55 8.46 6.80 1n89A4 SER 50 HA -0.14 0.19 0.58 -0.75 4.49 4.36 1n89A4 SER 50 HB2 -0.20 0.31 0.12 -0.04 3.95 4.14 1n89A4 SER 50 HB3 -0.20 -0.39 0.04 -0.04 3.93 3.34 1n89A4 PRO 51 HA -0.04 0.15 0.55 -0.51 4.44 4.59 1n89A4 PRO 51 HB2 0.10 0.04 0.00 -0.04 2.28 2.37 1n89A4 PRO 51 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1n89A4 PRO 51 HG2 -0.46 0.08 0.14 -0.04 2.03 1.76 1n89A4 PRO 51 HG3 -0.12 0.08 0.13 -0.04 2.03 2.07 1n89A4 PRO 51 HD2 -0.76 0.09 0.30 -0.04 3.68 3.26 1n89A4 PRO 51 HD3 -0.25 0.24 0.30 -0.04 3.65 3.90 1n89A4 HIS 52 H -0.62 0.28 0.09 -0.55 8.41 7.61 1n89A4 HIS 52 HA -0.02 0.12 0.57 -0.75 4.63 4.55 1n89A4 HIS 52 HB2 -0.05 0.15 -0.07 -0.04 3.26 3.24 1n89A4 HIS 52 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.17 1n89A4 HIS 52 HD2 -0.02 -0.08 -0.10 -0.04 6.97 6.72 1n89A4 HIS 52 HE1 -0.03 0.15 0.08 -0.04 7.75 7.90 1n89A4 ALA 53 H -0.12 0.15 -0.26 -0.55 8.40 7.62 1n89A4 ALA 53 HA -0.05 -0.00 0.26 -0.75 4.34 3.80 1n89A4 ALA 53 HB3 -0.13 0.06 0.03 -0.04 1.41 1.33 1n89A4 ARG 54 H -0.01 0.29 -0.48 -0.55 8.46 7.71 1n89A4 ARG 54 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1n89A4 ARG 54 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1n89A4 ARG 54 HB3 0.01 0.17 0.05 -0.04 1.80 2.00 1n89A4 ARG 54 HG2 0.02 0.03 -0.29 -0.04 1.67 1.40 1n89A4 ARG 54 HG3 0.03 -0.08 -0.06 -0.04 1.67 1.51 1n89A4 ARG 54 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 1n89A4 ARG 54 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 1n89A4 ASP 55 H 0.04 0.25 -0.49 -0.55 8.40 7.64 1n89A4 ASP 55 HA 0.03 0.06 0.46 -0.75 4.63 4.42 1n89A4 ASP 55 HB2 0.05 0.06 0.16 -0.04 2.71 2.93 1n89A4 ASP 55 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1n89A4 THR 56 H 0.03 0.48 -0.17 -0.55 8.28 8.08 1n89A4 THR 56 HA 0.02 0.00 0.35 -0.75 4.39 4.02 1n89A4 THR 56 HB 0.04 0.09 0.05 -0.04 4.32 4.47 1n89A4 THR 56 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 1n89A4 LEU 57 H 0.06 0.43 -0.19 -0.55 8.37 8.11 1n89A4 LEU 57 HA 0.09 0.01 0.39 -0.75 4.35 4.08 1n89A4 LEU 57 HB2 0.08 0.10 0.18 -0.04 1.64 1.96 1n89A4 LEU 57 HB3 0.10 0.09 0.02 -0.04 1.64 1.80 1n89A4 LEU 57 HG 0.23 -0.08 0.05 -0.04 1.64 1.80 1n89A4 LEU 57 HD13 0.14 0.02 0.01 -0.04 0.93 1.06 1n89A4 LEU 57 HD23 0.28 -0.04 0.10 -0.04 0.89 1.19 1n89A4 THR 58 H 0.05 0.46 -0.18 -0.55 8.28 8.05 1n89A4 THR 58 HA 0.04 -0.02 0.39 -0.75 4.39 4.04 1n89A4 THR 58 HB 0.03 0.07 0.12 -0.04 4.32 4.50 1n89A4 THR 58 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1n89A4 SER 59 H 0.03 0.72 -0.17 -0.55 8.46 8.49 1n89A4 SER 59 HA 0.01 -0.02 0.31 -0.75 4.49 4.04 1n89A4 SER 59 HB2 0.02 0.18 0.12 -0.04 3.95 4.23 1n89A4 SER 59 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1n89A4 CYS 60 H 0.03 0.26 -0.75 -0.55 8.50 7.49 1n89A4 CYS 60 HA 0.01 -0.02 0.49 -0.75 4.58 4.30 1n89A4 CYS 60 HB2 0.02 0.08 0.16 -0.04 2.97 3.19 1n89A4 CYS 60 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96 1n89A4 GLY 61 H 0.03 0.27 -0.02 -0.55 8.43 8.17 1n89A4 GLY 61 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1n89A4 GLY 61 HA3 0.02 0.07 0.50 -0.51 4.01 4.08 1n89A4 LEU 62 H 0.04 0.10 -0.03 -0.55 8.37 7.94 1n89A4 LEU 62 HA 0.02 0.24 0.93 -0.75 4.35 4.79 1n89A4 LEU 62 HB2 0.05 -0.07 0.09 -0.04 1.64 1.67 1n89A4 LEU 62 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 1n89A4 LEU 62 HG 0.03 0.04 -0.03 -0.04 1.64 1.64 1n89A4 LEU 62 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.85 1n89A4 LEU 62 HD23 -0.01 0.03 -0.33 -0.04 0.89 0.54 1n89A4 ALA 63 H 0.10 0.19 0.16 -0.55 8.40 8.31 1n89A4 ALA 63 HA 0.07 0.18 0.64 -0.75 4.34 4.46 1n89A4 ALA 63 HB3 0.11 0.03 -0.06 -0.04 1.41 1.45 1n89A4 VAL 64 H 0.07 0.19 0.13 -0.55 8.24 8.08 1n89A4 VAL 64 HA 0.08 0.17 0.92 -0.75 4.13 4.55 1n89A4 VAL 64 HB 0.05 -0.05 -0.02 -0.04 2.12 2.06 1n89A4 VAL 64 HG13 0.05 0.04 0.01 -0.04 0.97 1.02 1n89A4 VAL 64 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1n89A4 PRO 65 HA -0.17 0.01 0.33 -0.51 4.44 4.11 1n89A4 PRO 65 HB2 -0.25 -0.06 0.20 -0.04 2.28 2.13 1n89A4 PRO 65 HB3 -0.28 0.06 0.18 -0.04 2.02 1.93 1n89A4 PRO 65 HG2 0.13 0.07 -0.01 -0.04 2.03 2.18 1n89A4 PRO 65 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1n89A4 PRO 65 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1n89A4 PRO 65 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 1n89A4 HIS 66 H -0.24 0.17 0.16 -0.55 8.41 7.96 1n89A4 HIS 66 HA -0.02 0.01 0.28 -0.75 4.63 4.14 1n89A4 HIS 66 HB2 -0.01 0.25 -0.19 -0.04 3.26 3.28 1n89A4 HIS 66 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.30 1n89A4 HIS 66 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1n89A4 HIS 66 HE1 -0.00 0.05 -0.08 -0.04 7.75 7.67 1n89A4 CYS 67 H -0.03 -0.00 -0.36 -0.55 8.50 7.56 1n89A4 CYS 67 HA 0.03 0.22 0.32 -0.75 4.58 4.40 1n89A4 CYS 67 HB2 0.01 0.02 0.00 -0.04 2.97 2.96 1n89A4 CYS 67 HB3 0.01 0.14 -0.06 -0.04 2.97 3.03