============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 5 1.000 -5.213 -10.178 6.793 -99.200 -91.000 PHE 30 1.000 -2.265 2.108 -3.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b89A31 VAL 1 HA 0.01 -0.06 0.21 -0.75 4.13 3.53 2b89A31 VAL 1 HB -0.01 -0.03 -0.03 -0.04 2.12 2.02 2b89A31 VAL 1 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 2b89A31 VAL 1 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 2b89A31 ASP 2 H 0.01 0.19 0.14 -0.55 8.40 8.20 2b89A31 ASP 2 HA -0.00 0.16 0.73 -0.75 4.63 4.77 2b89A31 ASP 2 HB2 0.01 0.14 -0.18 -0.04 2.71 2.64 2b89A31 ASP 2 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.63 2b89A31 ASN 3 H -0.00 0.24 0.09 -0.55 8.53 8.31 2b89A31 ASN 3 HA 0.03 0.19 0.94 -0.75 4.76 5.17 2b89A31 ASN 3 HB2 -0.05 0.04 0.25 -0.04 2.88 3.07 2b89A31 ASN 3 HB3 -0.19 -0.06 0.14 -0.04 2.79 2.64 2b89A31 ASN 3 HD21 -0.08 0.00 0.03 -0.04 7.03 6.93 2b89A31 ASN 3 HD22 -0.10 0.07 -0.04 -0.04 7.74 7.63 2b89A31 LYS 4 H 0.19 0.36 0.05 -0.55 8.42 8.46 2b89A31 LYS 4 HA 0.09 0.13 0.55 -0.75 4.32 4.34 2b89A31 LYS 4 HB2 0.09 0.05 0.04 -0.04 1.87 2.01 2b89A31 LYS 4 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 2b89A31 LYS 4 HG2 0.05 0.02 -0.07 -0.04 1.46 1.42 2b89A31 LYS 4 HG3 0.07 0.02 -0.09 -0.04 1.46 1.42 2b89A31 LYS 4 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2b89A31 LYS 4 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2b89A31 LYS 4 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2b89A31 LYS 4 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2b89A31 PHE 5 H 0.50 0.06 -0.56 -0.55 8.34 7.78 2b89A31 PHE 5 HA 0.01 0.10 0.37 -0.75 4.62 4.34 2b89A31 PHE 5 HB2 0.01 -0.04 0.08 -0.04 3.15 3.15 2b89A31 PHE 5 HB3 0.01 0.08 -0.10 -0.04 3.06 3.00 2b89A31 PHE 5 HD2 0.01 -0.12 0.05 -0.04 7.28 7.17 2b89A31 PHE 5 HE2 0.01 0.15 0.10 -0.04 7.38 7.59 2b89A31 PHE 5 HZ 0.00 0.05 0.06 -0.04 7.32 7.39 2b89A31 ASN 6 H 0.18 0.21 -0.10 -0.55 8.53 8.28 2b89A31 ASN 6 HA 0.09 0.09 0.36 -0.75 4.76 4.54 2b89A31 ASN 6 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 2b89A31 ASN 6 HB3 0.04 0.06 0.00 -0.04 2.79 2.85 2b89A31 ASN 6 HD21 0.02 0.05 0.07 -0.04 7.03 7.12 2b89A31 ASN 6 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2b89A31 LYS 7 H 0.07 0.14 -0.26 -0.55 8.42 7.81 2b89A31 LYS 7 HA 0.03 0.07 0.39 -0.75 4.32 4.06 2b89A31 LYS 7 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 2b89A31 LYS 7 HB3 0.04 0.10 0.12 -0.04 1.79 2.00 2b89A31 LYS 7 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 2b89A31 LYS 7 HG3 0.01 0.01 -0.15 -0.04 1.46 1.29 2b89A31 LYS 7 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2b89A31 LYS 7 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2b89A31 LYS 7 HE2 0.01 0.01 0.06 -0.04 2.99 3.02 2b89A31 LYS 7 HE3 0.01 -0.06 0.17 -0.04 2.99 3.08 2b89A31 GLU 8 H 0.03 0.45 -0.19 -0.55 8.60 8.35 2b89A31 GLU 8 HA -0.00 0.06 0.52 -0.75 4.29 4.11 2b89A31 GLU 8 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2b89A31 GLU 8 HB3 -0.04 0.09 0.19 -0.04 1.99 2.19 2b89A31 GLU 8 HG2 -0.07 0.18 0.07 -0.04 2.34 2.48 2b89A31 GLU 8 HG3 -0.04 -0.08 -0.04 -0.04 2.34 2.14 2b89A31 ARG 9 H 0.03 0.65 -0.06 -0.55 8.46 8.52 2b89A31 ARG 9 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 2b89A31 ARG 9 HB2 0.06 0.00 0.16 -0.04 1.90 2.08 2b89A31 ARG 9 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 2b89A31 ARG 9 HG2 0.03 -0.05 -0.03 -0.04 1.67 1.58 2b89A31 ARG 9 HG3 0.01 0.09 -0.00 -0.04 1.67 1.72 2b89A31 ARG 9 HD2 0.19 -0.00 -0.24 -0.04 3.22 3.13 2b89A31 ARG 9 HD3 0.17 -0.12 -0.40 -0.04 3.22 2.83 2b89A31 VAL 10 H 0.02 0.63 -0.15 -0.55 8.24 8.20 2b89A31 VAL 10 HA 0.02 0.03 0.43 -0.75 4.13 3.85 2b89A31 VAL 10 HB 0.01 0.07 0.11 -0.04 2.12 2.27 2b89A31 VAL 10 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2b89A31 VAL 10 HG23 0.02 -0.04 0.01 -0.04 0.95 0.90 2b89A31 ILE 11 H 0.01 0.35 -0.20 -0.55 8.25 7.86 2b89A31 ILE 11 HA -0.00 0.07 0.41 -0.75 4.18 3.90 2b89A31 ILE 11 HB -0.01 0.15 0.18 -0.04 1.89 2.17 2b89A31 ILE 11 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 2b89A31 ILE 11 HG13 0.00 0.11 0.18 -0.04 1.21 1.46 2b89A31 ILE 11 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2b89A31 ILE 11 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.84 2b89A31 ALA 12 H -0.00 0.51 -0.14 -0.55 8.40 8.22 2b89A31 ALA 12 HA -0.03 0.05 0.46 -0.75 4.34 4.08 2b89A31 ALA 12 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2b89A31 ILE 13 H 0.01 1.08 0.09 -0.55 8.25 8.88 2b89A31 ILE 13 HA 0.02 -0.01 0.43 -0.75 4.18 3.88 2b89A31 ILE 13 HB 0.03 0.00 0.16 -0.04 1.89 2.04 2b89A31 ILE 13 HG12 0.03 -0.04 0.06 -0.04 1.49 1.49 2b89A31 ILE 13 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 2b89A31 ILE 13 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 2b89A31 ILE 13 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 2b89A31 GLY 14 H -0.00 0.42 -0.42 -0.55 8.43 7.88 2b89A31 GLY 14 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2b89A31 GLY 14 HA3 -0.01 0.13 0.30 -0.51 4.01 3.93 2b89A31 GLU 15 H -0.02 0.26 -0.35 -0.55 8.60 7.94 2b89A31 GLU 15 HA -0.04 0.04 0.47 -0.75 4.29 4.01 2b89A31 GLU 15 HB2 -0.06 0.07 0.28 -0.04 2.09 2.35 2b89A31 GLU 15 HB3 -0.07 -0.09 0.02 -0.04 1.99 1.82 2b89A31 GLU 15 HG2 -0.03 0.04 0.09 -0.04 2.34 2.41 2b89A31 GLU 15 HG3 -0.03 -0.07 -0.05 -0.04 2.34 2.15 2b89A31 ILE 16 H -0.06 0.87 0.05 -0.55 8.25 8.56 2b89A31 ILE 16 HA -0.17 0.01 0.50 -0.75 4.18 3.77 2b89A31 ILE 16 HB -0.03 0.08 0.14 -0.04 1.89 2.04 2b89A31 ILE 16 HG12 -0.59 -0.05 -0.02 -0.04 1.49 0.79 2b89A31 ILE 16 HG13 -0.19 -0.03 0.00 -0.04 1.21 0.95 2b89A31 ILE 16 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2b89A31 ILE 16 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.56 2b89A31 MET 17 H -0.01 0.81 -0.03 -0.55 8.47 8.69 2b89A31 MET 17 HA 0.01 -0.02 0.37 -0.75 4.52 4.13 2b89A31 MET 17 HB2 0.00 0.10 0.10 -0.04 2.15 2.31 2b89A31 MET 17 HB3 0.01 -0.07 0.02 -0.04 2.03 1.95 2b89A31 MET 17 HG2 0.02 0.02 0.11 -0.04 2.63 2.74 2b89A31 MET 17 HG3 0.02 -0.10 -0.04 -0.04 2.56 2.39 2b89A31 MET 17 HE3 0.05 0.00 -0.12 -0.04 2.10 1.99 2b89A31 ARG 18 H -0.03 0.17 -0.81 -0.55 8.46 7.24 2b89A31 ARG 18 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2b89A31 ARG 18 HB2 -0.02 0.08 0.12 -0.04 1.90 2.03 2b89A31 ARG 18 HB3 -0.03 0.22 0.11 -0.04 1.80 2.06 2b89A31 ARG 18 HG2 -0.02 -0.03 -0.20 -0.04 1.67 1.38 2b89A31 ARG 18 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.61 2b89A31 ARG 18 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2b89A31 ARG 18 HD3 -0.03 0.01 0.00 -0.04 3.22 3.17 2b89A31 LEU 19 H -0.04 0.22 -0.26 -0.55 8.37 7.74 2b89A31 LEU 19 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 2b89A31 LEU 19 HB2 -0.03 0.10 0.14 -0.04 1.64 1.80 2b89A31 LEU 19 HB3 -0.04 -0.13 -0.01 -0.04 1.64 1.42 2b89A31 LEU 19 HG -0.09 0.15 0.27 -0.04 1.64 1.92 2b89A31 LEU 19 HD13 -0.26 -0.04 -0.05 -0.04 0.93 0.54 2b89A31 LEU 19 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2b89A31 PRO 20 HA 0.00 0.14 0.52 -0.51 4.44 4.60 2b89A31 PRO 20 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.23 2b89A31 PRO 20 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 2b89A31 PRO 20 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2b89A31 PRO 20 HG3 -0.01 0.10 0.14 -0.04 2.03 2.22 2b89A31 PRO 20 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.82 2b89A31 PRO 20 HD3 -0.02 0.20 0.20 -0.04 3.65 4.00 2b89A31 ASN 21 H -0.00 0.08 -0.22 -0.55 8.53 7.84 2b89A31 ASN 21 HA 0.01 0.22 0.76 -0.75 4.76 4.99 2b89A31 ASN 21 HB2 0.00 -0.16 0.19 -0.04 2.88 2.87 2b89A31 ASN 21 HB3 0.01 0.05 0.44 -0.04 2.79 3.25 2b89A31 ASN 21 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.84 2b89A31 ASN 21 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 2b89A31 LEU 22 H 0.02 0.34 -0.59 -0.55 8.37 7.59 2b89A31 LEU 22 HA 0.05 0.11 0.85 -0.75 4.35 4.61 2b89A31 LEU 22 HB2 0.05 0.21 -0.08 -0.04 1.64 1.78 2b89A31 LEU 22 HB3 0.11 -0.13 -0.10 -0.04 1.64 1.47 2b89A31 LEU 22 HG 0.04 -0.05 -0.67 -0.04 1.64 0.92 2b89A31 LEU 22 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 2b89A31 LEU 22 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.90 2b89A31 ASN 23 H 0.04 0.09 0.15 -0.55 8.53 8.27 2b89A31 ASN 23 HA 0.02 0.26 0.61 -0.75 4.76 4.90 2b89A31 ASN 23 HB2 0.02 -0.11 0.11 -0.04 2.88 2.86 2b89A31 ASN 23 HB3 0.02 0.17 0.10 -0.04 2.79 3.04 2b89A31 ASN 23 HD21 0.02 0.12 0.07 -0.04 7.03 7.21 2b89A31 ASN 23 HD22 0.02 0.07 0.08 -0.04 7.74 7.87 2b89A31 SER 24 H 0.02 0.25 0.18 -0.55 8.46 8.36 2b89A31 SER 24 HA 0.03 0.18 0.33 -0.75 4.49 4.28 2b89A31 SER 24 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2b89A31 SER 24 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2b89A31 LEU 25 H 0.02 0.08 -0.36 -0.55 8.37 7.55 2b89A31 LEU 25 HA 0.01 0.10 0.37 -0.75 4.35 4.08 2b89A31 LEU 25 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 2b89A31 LEU 25 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.62 2b89A31 LEU 25 HG 0.00 0.04 0.01 -0.04 1.64 1.65 2b89A31 LEU 25 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2b89A31 LEU 25 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 2b89A31 GLN 26 H 0.03 0.12 -0.17 -0.55 8.47 7.91 2b89A31 GLN 26 HA -0.05 0.07 0.42 -0.75 4.36 4.04 2b89A31 GLN 26 HB2 0.08 -0.00 0.18 -0.04 2.15 2.37 2b89A31 GLN 26 HB3 0.18 0.07 -0.01 -0.04 2.02 2.21 2b89A31 GLN 26 HG2 0.01 -0.09 0.05 -0.04 2.40 2.33 2b89A31 GLN 26 HG3 0.04 0.06 0.07 -0.04 2.39 2.53 2b89A31 GLN 26 HE21 -0.08 0.03 -0.02 -0.04 6.97 6.86 2b89A31 GLN 26 HE22 -0.04 -0.04 -0.05 -0.04 7.69 7.52 2b89A31 VAL 27 H 0.09 0.75 -0.19 -0.55 8.24 8.34 2b89A31 VAL 27 HA 0.23 0.07 0.25 -0.75 4.13 3.93 2b89A31 VAL 27 HB 0.06 -0.04 0.09 -0.04 2.12 2.20 2b89A31 VAL 27 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 2b89A31 VAL 27 HG23 0.06 0.05 -0.22 -0.04 0.95 0.79 2b89A31 VAL 28 H 0.06 0.66 -0.31 -0.55 8.24 8.10 2b89A31 VAL 28 HA 0.06 0.02 0.53 -0.75 4.13 3.98 2b89A31 VAL 28 HB 0.01 0.04 0.14 -0.04 2.12 2.28 2b89A31 VAL 28 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.87 2b89A31 VAL 28 HG23 0.03 -0.06 -0.02 -0.04 0.95 0.85 2b89A31 ALA 29 H -0.01 0.61 -0.18 -0.55 8.40 8.27 2b89A31 ALA 29 HA -0.09 -0.02 0.38 -0.75 4.34 3.86 2b89A31 ALA 29 HB3 -0.27 0.06 0.13 -0.04 1.41 1.29 2b89A31 PHE 30 H 0.05 0.54 -0.47 -0.55 8.34 7.90 2b89A31 PHE 30 HA -0.00 0.01 0.47 -0.75 4.62 4.34 2b89A31 PHE 30 HB2 -0.00 0.34 0.12 -0.04 3.15 3.57 2b89A31 PHE 30 HB3 -0.00 -0.08 -0.06 -0.04 3.06 2.87 2b89A31 PHE 30 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.18 2b89A31 PHE 30 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 2b89A31 PHE 30 HZ -0.00 0.01 -0.26 -0.04 7.32 7.03 2b89A31 ILE 31 H 0.12 0.30 -0.20 -0.55 8.25 7.92 2b89A31 ILE 31 HA 0.08 -0.02 0.36 -0.75 4.18 3.84 2b89A31 ILE 31 HB 0.04 0.15 0.14 -0.04 1.89 2.19 2b89A31 ILE 31 HG12 0.06 -0.05 0.07 -0.04 1.49 1.53 2b89A31 ILE 31 HG13 0.08 0.23 0.21 -0.04 1.21 1.68 2b89A31 ILE 31 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.88 2b89A31 ILE 31 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2b89A31 ASN 32 H 0.02 0.63 -0.39 -0.55 8.53 8.24 2b89A31 ASN 32 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 2b89A31 ASN 32 HB2 -0.03 0.17 0.16 -0.04 2.88 3.14 2b89A31 ASN 32 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.66 2b89A31 ASN 32 HD21 0.01 0.36 -0.02 -0.04 7.03 7.34 2b89A31 ASN 32 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.58 2b89A31 SER 33 H -0.01 0.43 -0.13 -0.55 8.46 8.21 2b89A31 SER 33 HA -0.01 0.02 0.40 -0.75 4.49 4.15 2b89A31 SER 33 HB2 0.10 0.06 0.10 -0.04 3.95 4.17 2b89A31 SER 33 HB3 0.02 -0.06 0.01 -0.04 3.93 3.85 2b89A31 LEU 34 H 0.06 0.60 -0.30 -0.55 8.37 8.18 2b89A31 LEU 34 HA -0.01 0.07 0.26 -0.75 4.35 3.91 2b89A31 LEU 34 HB2 0.04 0.07 0.03 -0.04 1.64 1.73 2b89A31 LEU 34 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.51 2b89A31 LEU 34 HG 0.08 0.25 0.15 -0.04 1.64 2.08 2b89A31 LEU 34 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.88 2b89A31 LEU 34 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 2b89A31 ARG 35 H 0.05 0.40 -0.23 -0.55 8.46 8.12 2b89A31 ARG 35 HA 0.20 -0.01 0.45 -0.75 4.34 4.22 2b89A31 ARG 35 HB2 0.18 -0.04 0.03 -0.04 1.90 2.03 2b89A31 ARG 35 HB3 0.14 -0.03 0.07 -0.04 1.80 1.94 2b89A31 ARG 35 HG2 0.06 0.12 0.20 -0.04 1.67 2.01 2b89A31 ARG 35 HG3 0.06 0.07 -0.01 -0.04 1.67 1.75 2b89A31 ARG 35 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 2b89A31 ARG 35 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 2b89A31 ASP 36 H 0.03 0.42 -0.29 -0.55 8.40 8.02 2b89A31 ASP 36 HA 0.05 -0.00 0.41 -0.75 4.63 4.33 2b89A31 ASP 36 HB2 0.00 0.07 0.14 -0.04 2.71 2.89 2b89A31 ASP 36 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 2b89A31 ASP 37 H -0.04 0.19 -1.00 -0.55 8.40 7.00 2b89A31 ASP 37 HA -0.09 0.04 0.45 -0.75 4.63 4.28 2b89A31 ASP 37 HB2 -0.02 0.20 -0.26 -0.04 2.71 2.59 2b89A31 ASP 37 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.65 2b89A31 PRO 38 HA -0.25 0.16 0.55 -0.51 4.44 4.39 2b89A31 PRO 38 HB2 -0.41 -0.00 -0.02 -0.04 2.28 1.81 2b89A31 PRO 38 HB3 -0.67 -0.01 0.13 -0.04 2.02 1.43 2b89A31 PRO 38 HG2 -1.03 -0.00 0.10 -0.04 2.03 1.05 2b89A31 PRO 38 HG3 -3.05 0.06 0.12 -0.04 2.03 -0.88 2b89A31 PRO 38 HD2 -0.30 0.01 0.21 -0.04 3.68 3.57 2b89A31 PRO 38 HD3 -0.42 0.34 0.10 -0.04 3.65 3.62 2b89A31 SER 39 H -0.16 0.21 -0.08 -0.55 8.46 7.88 2b89A31 SER 39 HA -0.07 0.10 0.43 -0.75 4.49 4.20 2b89A31 SER 39 HB2 -0.05 0.03 0.01 -0.04 3.95 3.91 2b89A31 SER 39 HB3 -0.04 0.04 0.07 -0.04 3.93 3.96 2b89A31 GLN 40 H -0.07 0.20 -0.52 -0.55 8.47 7.53 2b89A31 GLN 40 HA -0.02 0.09 0.63 -0.75 4.36 4.31 2b89A31 GLN 40 HB2 -0.02 0.25 0.01 -0.04 2.15 2.36 2b89A31 GLN 40 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 2b89A31 GLN 40 HG2 -0.02 -0.09 -0.11 -0.04 2.40 2.14 2b89A31 GLN 40 HG3 -0.01 0.08 -0.03 -0.04 2.39 2.39 2b89A31 GLN 40 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2b89A31 GLN 40 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2b89A31 SER 41 H -0.06 0.42 -0.57 -0.55 8.46 7.70 2b89A31 SER 41 HA 0.00 0.03 0.35 -0.75 4.49 4.12 2b89A31 SER 41 HB2 -0.05 0.11 0.13 -0.04 3.95 4.10 2b89A31 SER 41 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.86 2b89A31 ALA 42 H -0.03 0.23 -0.48 -0.55 8.40 7.58 2b89A31 ALA 42 HA -0.02 0.09 0.42 -0.75 4.34 4.07 2b89A31 ALA 42 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2b89A31 ASN 43 H -0.01 0.13 -0.21 -0.55 8.53 7.90 2b89A31 ASN 43 HA -0.00 0.09 0.50 -0.75 4.76 4.59 2b89A31 ASN 43 HB2 0.01 0.12 0.19 -0.04 2.88 3.16 2b89A31 ASN 43 HB3 0.02 -0.00 -0.05 -0.04 2.79 2.72 2b89A31 ASN 43 HD21 -0.01 -0.05 0.15 -0.04 7.03 7.08 2b89A31 ASN 43 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2b89A31 LEU 44 H 0.02 0.83 -0.11 -0.55 8.37 8.56 2b89A31 LEU 44 HA 0.18 0.04 0.44 -0.75 4.35 4.25 2b89A31 LEU 44 HB2 0.07 0.13 0.10 -0.04 1.64 1.90 2b89A31 LEU 44 HB3 0.35 -0.03 -0.01 -0.04 1.64 1.91 2b89A31 LEU 44 HG 0.07 0.05 -0.06 -0.04 1.64 1.66 2b89A31 LEU 44 HD13 0.05 -0.02 -0.52 -0.04 0.93 0.40 2b89A31 LEU 44 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 2b89A31 LEU 45 H -0.06 0.41 -0.21 -0.55 8.37 7.96 2b89A31 LEU 45 HA -0.37 0.07 0.50 -0.75 4.35 3.79 2b89A31 LEU 45 HB2 -0.10 0.04 -0.10 -0.04 1.64 1.43 2b89A31 LEU 45 HB3 -0.15 0.02 -0.02 -0.04 1.64 1.45 2b89A31 LEU 45 HG -0.06 0.00 0.06 -0.04 1.64 1.60 2b89A31 LEU 45 HD13 -0.06 -0.03 0.14 -0.04 0.93 0.93 2b89A31 LEU 45 HD23 -0.05 -0.01 0.13 -0.04 0.89 0.92 2b89A31 ALA 46 H -0.06 0.17 -0.58 -0.55 8.40 7.38 2b89A31 ALA 46 HA -0.05 0.04 0.37 -0.75 4.34 3.95 2b89A31 ALA 46 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 2b89A31 GLU 47 H -0.01 0.48 -0.19 -0.55 8.60 8.34 2b89A31 GLU 47 HA 0.06 0.04 0.42 -0.75 4.29 4.06 2b89A31 GLU 47 HB2 0.20 0.05 0.27 -0.04 2.09 2.57 2b89A31 GLU 47 HB3 0.39 -0.02 -0.03 -0.04 1.99 2.29 2b89A31 GLU 47 HG2 0.10 -0.02 0.00 -0.04 2.34 2.39 2b89A31 GLU 47 HG3 0.07 0.00 0.00 -0.04 2.34 2.37 2b89A31 ALA 48 H -0.31 0.89 -0.04 -0.55 8.40 8.40 2b89A31 ALA 48 HA -0.29 -0.01 0.39 -0.75 4.34 3.67 2b89A31 ALA 48 HB3 -1.18 0.07 0.13 -0.04 1.41 0.39 2b89A31 LYS 49 H -0.17 1.13 -0.08 -0.55 8.42 8.74 2b89A31 LYS 49 HA -0.08 -0.01 0.44 -0.75 4.32 3.93 2b89A31 LYS 49 HB2 -0.06 0.11 0.16 -0.04 1.87 2.04 2b89A31 LYS 49 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.69 2b89A31 LYS 49 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 2b89A31 LYS 49 HG3 -0.11 0.12 0.04 -0.04 1.46 1.46 2b89A31 LYS 49 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.46 2b89A31 LYS 49 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 2b89A31 LYS 49 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 2b89A31 LYS 49 HE3 -0.07 -0.07 -0.12 -0.04 2.99 2.69 2b89A31 LYS 50 H -0.03 0.32 -0.57 -0.55 8.42 7.59 2b89A31 LYS 50 HA 0.00 0.01 0.45 -0.75 4.32 4.03 2b89A31 LYS 50 HB2 0.01 0.21 0.27 -0.04 1.87 2.32 2b89A31 LYS 50 HB3 0.04 0.04 0.08 -0.04 1.79 1.90 2b89A31 LYS 50 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2b89A31 LYS 50 HG3 0.01 -0.03 0.09 -0.04 1.46 1.48 2b89A31 LYS 50 HD2 0.01 -0.04 0.00 -0.04 1.69 1.61 2b89A31 LYS 50 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2b89A31 LYS 50 HE2 0.01 0.07 -0.08 -0.04 2.99 2.95 2b89A31 LYS 50 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2b89A31 LEU 51 H 0.04 0.50 -0.10 -0.55 8.37 8.26 2b89A31 LEU 51 HA 0.07 0.00 0.43 -0.75 4.35 4.10 2b89A31 LEU 51 HB2 0.16 0.06 0.27 -0.04 1.64 2.09 2b89A31 LEU 51 HB3 0.16 -0.04 -0.05 -0.04 1.64 1.66 2b89A31 LEU 51 HG 0.38 -0.06 -0.05 -0.04 1.64 1.87 2b89A31 LEU 51 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 2b89A31 LEU 51 HD23 0.18 -0.05 -0.13 -0.04 0.89 0.86 2b89A31 ASN 52 H -0.00 0.83 -0.07 -0.55 8.53 8.74 2b89A31 ASN 52 HA 0.02 0.12 0.35 -0.75 4.76 4.49 2b89A31 ASN 52 HB2 -0.02 -0.13 0.02 -0.04 2.88 2.71 2b89A31 ASN 52 HB3 -0.03 0.13 0.25 -0.04 2.79 3.09 2b89A31 ASN 52 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.82 2b89A31 ASN 52 HD22 -0.01 0.21 0.06 -0.04 7.74 7.95 2b89A31 ASP 53 H -0.00 0.52 -0.19 -0.55 8.40 8.18 2b89A31 ASP 53 HA 0.00 0.02 0.44 -0.75 4.63 4.34 2b89A31 ASP 53 HB2 0.00 0.08 0.16 -0.04 2.71 2.91 2b89A31 ASP 53 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 2b89A31 ALA 54 H 0.02 0.39 -0.30 -0.55 8.40 7.96 2b89A31 ALA 54 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2b89A31 ALA 54 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 2b89A31 GLN 55 H 0.02 0.82 0.04 -0.55 8.47 8.81 2b89A31 GLN 55 HA 0.02 0.01 0.59 -0.75 4.36 4.21 2b89A31 GLN 55 HB2 0.03 0.26 0.25 -0.04 2.15 2.65 2b89A31 GLN 55 HB3 0.02 -0.14 -0.01 -0.04 2.02 1.85 2b89A31 GLN 55 HG2 0.02 -0.07 0.02 -0.04 2.40 2.34 2b89A31 GLN 55 HG3 0.04 0.04 0.10 -0.04 2.39 2.53 2b89A31 GLN 55 HE21 0.04 0.35 0.14 -0.04 6.97 7.45 2b89A31 GLN 55 HE22 0.05 -0.36 0.13 -0.04 7.69 7.48 2b89A31 ALA 56 H 0.01 0.35 0.04 -0.55 8.40 8.26 2b89A31 ALA 56 HA 0.01 -0.00 0.38 -0.75 4.34 3.98 2b89A31 ALA 56 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2b89A31 PRO 57 HA 0.01 -0.05 0.25 -0.51 4.44 4.13 2b89A31 PRO 57 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 2b89A31 PRO 57 HB3 0.01 -0.08 -0.03 -0.04 2.02 1.88 2b89A31 PRO 57 HG2 0.01 0.11 0.07 -0.04 2.03 2.18 2b89A31 PRO 57 HG3 0.02 -0.08 -0.37 -0.04 2.03 1.56 2b89A31 PRO 57 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 2b89A31 PRO 57 HD3 0.02 0.12 -0.09 -0.04 3.65 3.66 2b89A31 LYS 58 H 0.01 0.05 0.12 -0.55 8.42 8.04 2b89A31 LYS 58 HA 0.00 0.16 0.27 -0.75 4.32 4.00 2b89A31 LYS 58 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 2b89A31 LYS 58 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2b89A31 LYS 58 HG2 0.00 0.07 0.07 -0.04 1.46 1.57 2b89A31 LYS 58 HG3 0.01 0.05 0.12 -0.04 1.46 1.59 2b89A31 LYS 58 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 2b89A31 LYS 58 HD3 0.00 -0.03 0.04 -0.04 1.68 1.66 2b89A31 LYS 58 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 2b89A31 LYS 58 HE3 0.00 0.09 0.04 -0.04 2.99 3.08