============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 2 1.000 9.981 4.652 1.892 -99.200 -91.000 HIS 12 0.900 2.832 -9.953 -1.362 -99.200 -91.000 TYR 44 0.840 2.786 -4.664 -3.099 -99.200 -91.000 HIS 63 0.900 -15.934 5.711 0.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bo9A12 THR 1 HA 0.06 -0.05 0.17 -0.75 4.39 3.82 1bo9A12 THR 1 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 1bo9A12 THR 1 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 1bo9A12 PHE 2 H 0.21 0.09 0.10 -0.55 8.34 8.19 1bo9A12 PHE 2 HA 0.01 0.01 0.31 -0.75 4.62 4.20 1bo9A12 PHE 2 HB2 0.01 -0.01 0.15 -0.04 3.15 3.25 1bo9A12 PHE 2 HB3 0.01 0.02 -0.02 -0.04 3.06 3.02 1bo9A12 PHE 2 HD2 0.01 0.06 -0.04 -0.04 7.28 7.28 1bo9A12 PHE 2 HE2 0.01 0.05 -0.09 -0.04 7.38 7.32 1bo9A12 PHE 2 HZ 0.02 -0.12 -0.13 -0.04 7.32 7.04 1bo9A12 ASN 3 H -1.13 0.09 0.02 -0.55 8.53 6.97 1bo9A12 ASN 3 HA -0.20 0.18 0.53 -0.75 4.76 4.51 1bo9A12 ASN 3 HB2 -0.09 0.38 -0.20 -0.04 2.88 2.92 1bo9A12 ASN 3 HB3 -0.16 -0.17 0.13 -0.04 2.79 2.54 1bo9A12 ASN 3 HD21 -0.04 0.15 0.01 -0.04 7.03 7.11 1bo9A12 ASN 3 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.68 1bo9A12 PRO 4 HA -0.27 0.09 0.50 -0.51 4.44 4.26 1bo9A12 PRO 4 HB2 -0.04 0.06 0.26 -0.04 2.28 2.52 1bo9A12 PRO 4 HB3 -0.05 0.04 0.09 -0.04 2.02 2.07 1bo9A12 PRO 4 HG2 -0.04 0.07 0.07 -0.04 2.03 2.09 1bo9A12 PRO 4 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1bo9A12 PRO 4 HD2 -0.11 0.14 0.08 -0.04 3.68 3.75 1bo9A12 PRO 4 HD3 -0.18 0.15 0.03 -0.04 3.65 3.61 1bo9A12 SER 5 H -0.14 0.21 -0.32 -0.55 8.46 7.66 1bo9A12 SER 5 HA -0.05 0.14 0.42 -0.75 4.49 4.24 1bo9A12 SER 5 HB2 -0.05 0.15 -0.44 -0.04 3.95 3.57 1bo9A12 SER 5 HB3 -0.05 -0.06 -0.01 -0.04 3.93 3.77 1bo9A12 SER 6 H -0.07 0.23 0.05 -0.55 8.46 8.13 1bo9A12 SER 6 HA -0.03 0.14 0.47 -0.75 4.49 4.32 1bo9A12 SER 6 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 1bo9A12 SER 6 HB3 -0.03 0.07 0.01 -0.04 3.93 3.94 1bo9A12 ASP 7 H -0.09 0.05 -0.17 -0.55 8.40 7.64 1bo9A12 ASP 7 HA -0.01 0.14 0.55 -0.75 4.63 4.56 1bo9A12 ASP 7 HB2 -0.13 0.09 0.16 -0.04 2.71 2.79 1bo9A12 ASP 7 HB3 -0.11 0.03 0.08 -0.04 2.70 2.66 1bo9A12 VAL 8 H -0.02 0.20 -0.44 -0.55 8.24 7.42 1bo9A12 VAL 8 HA 0.15 0.11 0.57 -0.75 4.13 4.21 1bo9A12 VAL 8 HB -0.04 0.21 0.06 -0.04 2.12 2.31 1bo9A12 VAL 8 HG13 -0.22 0.05 -0.05 -0.04 0.97 0.70 1bo9A12 VAL 8 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.67 1bo9A12 ALA 9 H 0.01 0.30 -0.21 -0.55 8.40 7.94 1bo9A12 ALA 9 HA 0.06 0.13 0.60 -0.75 4.34 4.37 1bo9A12 ALA 9 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1bo9A12 ALA 10 H 0.04 0.16 -0.43 -0.55 8.40 7.63 1bo9A12 ALA 10 HA 0.03 0.18 0.63 -0.75 4.34 4.42 1bo9A12 ALA 10 HB3 0.03 0.06 0.07 -0.04 1.41 1.52 1bo9A12 LEU 11 H 0.12 0.33 -0.14 -0.55 8.37 8.13 1bo9A12 LEU 11 HA 0.10 0.01 0.54 -0.75 4.35 4.25 1bo9A12 LEU 11 HB2 0.25 0.15 0.21 -0.04 1.64 2.20 1bo9A12 LEU 11 HB3 0.13 0.01 0.04 -0.04 1.64 1.78 1bo9A12 LEU 11 HG 0.07 -0.02 0.03 -0.04 1.64 1.67 1bo9A12 LEU 11 HD13 0.05 0.02 0.04 -0.04 0.93 0.99 1bo9A12 LEU 11 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 1bo9A12 HIS 12 H 0.26 0.25 -0.31 -0.55 8.41 8.07 1bo9A12 HIS 12 HA 0.29 0.09 0.50 -0.75 4.63 4.76 1bo9A12 HIS 12 HB2 -0.34 0.11 0.21 -0.04 3.26 3.21 1bo9A12 HIS 12 HB3 -0.07 -0.04 0.19 -0.04 3.20 3.24 1bo9A12 HIS 12 HD2 0.07 -0.04 0.08 -0.04 6.97 7.04 1bo9A12 HIS 12 HE1 -0.07 0.06 -0.05 -0.04 7.75 7.65 1bo9A12 LYS 13 H 0.05 0.27 -0.42 -0.55 8.42 7.77 1bo9A12 LYS 13 HA -0.15 0.11 0.45 -0.75 4.32 3.98 1bo9A12 LYS 13 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 1bo9A12 LYS 13 HB3 -0.02 0.00 0.05 -0.04 1.79 1.79 1bo9A12 LYS 13 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.37 1bo9A12 LYS 13 HG3 -0.09 0.01 0.03 -0.04 1.46 1.37 1bo9A12 LYS 13 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1bo9A12 LYS 13 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1bo9A12 LYS 13 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 1bo9A12 LYS 13 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1bo9A12 ALA 14 H 0.07 0.14 -0.74 -0.55 8.40 7.33 1bo9A12 ALA 14 HA 0.02 0.07 0.50 -0.75 4.34 4.18 1bo9A12 ALA 14 HB3 0.04 -0.04 0.16 -0.04 1.41 1.54 1bo9A12 ILE 15 H 0.10 0.37 -0.31 -0.55 8.25 7.85 1bo9A12 ILE 15 HA 0.05 0.21 0.45 -0.75 4.18 4.14 1bo9A12 ILE 15 HB 0.20 0.12 0.11 -0.04 1.89 2.28 1bo9A12 ILE 15 HG12 0.04 -0.02 0.05 -0.04 1.49 1.52 1bo9A12 ILE 15 HG13 0.09 -0.01 0.14 -0.04 1.21 1.39 1bo9A12 ILE 15 HG23 0.09 0.01 0.02 -0.04 0.93 1.00 1bo9A12 ILE 15 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1bo9A12 MET 16 H 0.01 0.16 -0.49 -0.55 8.47 7.60 1bo9A12 MET 16 HA 0.00 0.09 0.44 -0.75 4.52 4.29 1bo9A12 MET 16 HB2 -0.16 0.12 0.17 -0.04 2.15 2.24 1bo9A12 MET 16 HB3 -0.09 0.00 -0.04 -0.04 2.03 1.87 1bo9A12 MET 16 HG2 -0.05 0.01 0.05 -0.04 2.63 2.60 1bo9A12 MET 16 HG3 -0.09 -0.00 -0.02 -0.04 2.56 2.40 1bo9A12 MET 16 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1bo9A12 VAL 17 H 0.00 0.12 -0.73 -0.55 8.24 7.09 1bo9A12 VAL 17 HA -0.01 0.05 0.34 -0.75 4.13 3.75 1bo9A12 VAL 17 HB 0.01 -0.13 0.00 -0.04 2.12 1.95 1bo9A12 VAL 17 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 1bo9A12 VAL 17 HG23 -0.00 -0.02 0.13 -0.04 0.95 1.02 1bo9A12 LYS 18 H 0.01 0.03 -0.25 -0.55 8.42 7.64 1bo9A12 LYS 18 HA 0.00 0.17 0.39 -0.75 4.32 4.14 1bo9A12 LYS 18 HB2 0.00 -0.08 -0.25 -0.04 1.87 1.50 1bo9A12 LYS 18 HB3 0.00 -0.02 0.17 -0.04 1.79 1.90 1bo9A12 LYS 18 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 1bo9A12 LYS 18 HG3 0.00 0.35 0.17 -0.04 1.46 1.94 1bo9A12 LYS 18 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.55 1bo9A12 LYS 18 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1bo9A12 LYS 18 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 1bo9A12 LYS 18 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1bo9A12 GLY 19 H 0.02 0.30 -0.18 -0.55 8.43 8.02 1bo9A12 GLY 19 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 1bo9A12 GLY 19 HA3 0.01 0.22 0.90 -0.51 4.01 4.64 1bo9A12 VAL 20 H 0.01 0.31 -0.30 -0.55 8.24 7.71 1bo9A12 VAL 20 HA 0.02 0.11 0.59 -0.75 4.13 4.10 1bo9A12 VAL 20 HB 0.01 0.00 -0.00 -0.04 2.12 2.09 1bo9A12 VAL 20 HG13 0.01 -0.07 0.02 -0.04 0.97 0.89 1bo9A12 VAL 20 HG23 0.01 0.08 -0.43 -0.04 0.95 0.57 1bo9A12 ASP 21 H 0.02 0.32 0.14 -0.55 8.40 8.32 1bo9A12 ASP 21 HA 0.01 0.16 0.36 -0.75 4.63 4.40 1bo9A12 ASP 21 HB2 0.01 0.15 0.20 -0.04 2.71 3.03 1bo9A12 ASP 21 HB3 0.01 -0.32 0.10 -0.04 2.70 2.45 1bo9A12 GLU 22 H 0.01 -0.04 -0.50 -0.55 8.60 7.53 1bo9A12 GLU 22 HA 0.00 -0.05 0.24 -0.75 4.29 3.73 1bo9A12 GLU 22 HB2 0.00 0.24 -0.42 -0.04 2.09 1.87 1bo9A12 GLU 22 HB3 -0.00 -0.00 0.21 -0.04 1.99 2.15 1bo9A12 GLU 22 HG2 0.00 -0.10 0.02 -0.04 2.34 2.22 1bo9A12 GLU 22 HG3 0.00 0.12 -0.08 -0.04 2.34 2.34 1bo9A12 ALA 23 H 0.01 -0.20 -0.49 -0.55 8.40 7.16 1bo9A12 ALA 23 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1bo9A12 ALA 23 HB3 0.00 0.08 -0.01 -0.04 1.41 1.44 1bo9A12 THR 24 H 0.01 -0.20 0.10 -0.55 8.28 7.65 1bo9A12 THR 24 HA 0.01 0.30 0.75 -0.75 4.39 4.71 1bo9A12 THR 24 HB 0.02 -0.09 0.09 -0.04 4.32 4.30 1bo9A12 THR 24 HG23 0.02 0.04 -0.03 -0.04 1.22 1.21 1bo9A12 ILE 25 H 0.02 0.01 0.20 -0.55 8.25 7.92 1bo9A12 ILE 25 HA 0.02 0.15 0.49 -0.75 4.18 4.09 1bo9A12 ILE 25 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1bo9A12 ILE 25 HG12 0.01 0.16 0.09 -0.04 1.49 1.72 1bo9A12 ILE 25 HG13 0.03 0.01 0.11 -0.04 1.21 1.32 1bo9A12 ILE 25 HG23 -0.00 0.04 0.08 -0.04 0.93 1.01 1bo9A12 ILE 25 HD13 0.02 0.01 0.09 -0.04 0.88 0.95 1bo9A12 ILE 26 H 0.01 -0.08 -0.21 -0.55 8.25 7.41 1bo9A12 ILE 26 HA 0.01 0.20 0.48 -0.75 4.18 4.12 1bo9A12 ILE 26 HB 0.01 -0.01 -0.15 -0.04 1.89 1.70 1bo9A12 ILE 26 HG12 0.01 0.10 -0.14 -0.04 1.49 1.43 1bo9A12 ILE 26 HG13 0.01 -0.21 -0.11 -0.04 1.21 0.86 1bo9A12 ILE 26 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 1bo9A12 ILE 26 HD13 0.01 0.04 -0.12 -0.04 0.88 0.76 1bo9A12 ASP 27 H 0.02 -0.05 -0.73 -0.55 8.40 7.09 1bo9A12 ASP 27 HA 0.01 0.17 0.52 -0.75 4.63 4.58 1bo9A12 ASP 27 HB2 0.01 0.01 -0.17 -0.04 2.71 2.51 1bo9A12 ASP 27 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 1bo9A12 ILE 28 H 0.02 0.23 -0.21 -0.55 8.25 7.74 1bo9A12 ILE 28 HA 0.03 0.21 0.78 -0.75 4.18 4.44 1bo9A12 ILE 28 HB 0.04 -0.01 0.12 -0.04 1.89 1.99 1bo9A12 ILE 28 HG12 0.02 0.04 -0.08 -0.04 1.49 1.43 1bo9A12 ILE 28 HG13 0.02 0.14 -0.01 -0.04 1.21 1.32 1bo9A12 ILE 28 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.86 1bo9A12 ILE 28 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1bo9A12 LEU 29 H 0.03 0.36 0.08 -0.55 8.37 8.29 1bo9A12 LEU 29 HA 0.06 0.01 0.38 -0.75 4.35 4.04 1bo9A12 LEU 29 HB2 0.02 0.03 0.20 -0.04 1.64 1.85 1bo9A12 LEU 29 HB3 0.02 0.11 0.07 -0.04 1.64 1.81 1bo9A12 LEU 29 HG 0.03 -0.08 0.18 -0.04 1.64 1.73 1bo9A12 LEU 29 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1bo9A12 LEU 29 HD23 0.04 0.00 0.10 -0.04 0.89 0.99 1bo9A12 THR 30 H 0.03 0.01 -0.76 -0.55 8.28 7.01 1bo9A12 THR 30 HA 0.02 0.13 0.52 -0.75 4.39 4.31 1bo9A12 THR 30 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 1bo9A12 THR 30 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1bo9A12 LYS 31 H 0.03 0.02 -0.34 -0.55 8.42 7.58 1bo9A12 LYS 31 HA 0.03 -0.00 0.34 -0.75 4.32 3.94 1bo9A12 LYS 31 HB2 0.04 0.01 0.26 -0.04 1.87 2.13 1bo9A12 LYS 31 HB3 0.04 -0.05 0.00 -0.04 1.79 1.75 1bo9A12 LYS 31 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1bo9A12 LYS 31 HG3 0.02 0.12 0.12 -0.04 1.46 1.68 1bo9A12 LYS 31 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 1bo9A12 LYS 31 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1bo9A12 LYS 31 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1bo9A12 LYS 31 HE3 0.03 0.06 0.08 -0.04 2.99 3.12 1bo9A12 ARG 32 H 0.06 0.23 -0.79 -0.55 8.46 7.40 1bo9A12 ARG 32 HA 0.14 0.05 0.74 -0.75 4.34 4.51 1bo9A12 ARG 32 HB2 0.13 0.13 -0.01 -0.04 1.90 2.11 1bo9A12 ARG 32 HB3 0.30 -0.20 -0.08 -0.04 1.80 1.78 1bo9A12 ARG 32 HG2 0.11 0.27 -0.20 -0.04 1.67 1.81 1bo9A12 ARG 32 HG3 0.20 -0.12 -0.14 -0.04 1.67 1.57 1bo9A12 ARG 32 HD2 0.15 -0.20 -0.09 -0.04 3.22 3.04 1bo9A12 ARG 32 HD3 0.37 -0.02 -0.17 -0.04 3.22 3.37 1bo9A12 ASN 33 H -0.01 0.00 0.09 -0.55 8.53 8.07 1bo9A12 ASN 33 HA -0.02 0.22 0.36 -0.75 4.76 4.57 1bo9A12 ASN 33 HB2 -0.07 0.11 0.18 -0.04 2.88 3.06 1bo9A12 ASN 33 HB3 -0.12 -0.33 0.12 -0.04 2.79 2.43 1bo9A12 ASN 33 HD21 -0.06 -0.18 0.15 -0.04 7.03 6.89 1bo9A12 ASN 33 HD22 -0.03 0.13 0.09 -0.04 7.74 7.89 1bo9A12 ASN 34 H -0.05 0.11 0.20 -0.55 8.53 8.25 1bo9A12 ASN 34 HA -0.03 0.30 0.73 -0.75 4.76 5.01 1bo9A12 ASN 34 HB2 -0.03 -0.00 0.07 -0.04 2.88 2.88 1bo9A12 ASN 34 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.73 1bo9A12 ASN 34 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1bo9A12 ASN 34 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1bo9A12 ALA 35 H -0.09 0.05 0.11 -0.55 8.40 7.93 1bo9A12 ALA 35 HA -0.07 0.18 0.49 -0.75 4.34 4.18 1bo9A12 ALA 35 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1bo9A12 GLN 36 H -0.24 0.03 -0.43 -0.55 8.47 7.28 1bo9A12 GLN 36 HA -0.61 0.16 0.59 -0.75 4.36 3.75 1bo9A12 GLN 36 HB2 -0.91 0.10 -0.12 -0.04 2.15 1.18 1bo9A12 GLN 36 HB3 -3.42 0.00 0.06 -0.04 2.02 -1.38 1bo9A12 GLN 36 HG2 -0.32 -0.12 0.01 -0.04 2.40 1.93 1bo9A12 GLN 36 HG3 -0.46 0.06 0.05 -0.04 2.39 2.00 1bo9A12 GLN 36 HE21 -0.16 -0.03 0.00 -0.04 6.97 6.75 1bo9A12 GLN 36 HE22 -0.15 0.09 -0.07 -0.04 7.69 7.52 1bo9A12 ARG 37 H -0.11 0.15 -0.67 -0.55 8.46 7.28 1bo9A12 ARG 37 HA 0.09 0.07 0.39 -0.75 4.34 4.14 1bo9A12 ARG 37 HB2 -0.02 0.06 0.19 -0.04 1.90 2.09 1bo9A12 ARG 37 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 1bo9A12 ARG 37 HG2 0.01 0.08 0.26 -0.04 1.67 1.98 1bo9A12 ARG 37 HG3 0.04 -0.17 0.16 -0.04 1.67 1.66 1bo9A12 ARG 37 HD2 0.02 -0.01 0.20 -0.04 3.22 3.39 1bo9A12 ARG 37 HD3 0.02 0.18 0.12 -0.04 3.22 3.50 1bo9A12 GLN 38 H -0.03 0.28 -0.26 -0.55 8.47 7.92 1bo9A12 GLN 38 HA 0.02 0.08 0.46 -0.75 4.36 4.17 1bo9A12 GLN 38 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1bo9A12 GLN 38 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1bo9A12 GLN 38 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 1bo9A12 GLN 38 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 1bo9A12 GLN 38 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 1bo9A12 GLN 38 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.65 1bo9A12 GLN 39 H 0.03 0.19 -0.78 -0.55 8.47 7.36 1bo9A12 GLN 39 HA 0.10 0.10 0.54 -0.75 4.36 4.35 1bo9A12 GLN 39 HB2 -0.09 0.04 0.18 -0.04 2.15 2.24 1bo9A12 GLN 39 HB3 0.55 -0.04 -0.01 -0.04 2.02 2.48 1bo9A12 GLN 39 HG2 0.09 -0.02 0.07 -0.04 2.40 2.51 1bo9A12 GLN 39 HG3 -0.02 0.08 0.02 -0.04 2.39 2.44 1bo9A12 GLN 39 HE21 0.18 0.01 -0.01 -0.04 6.97 7.11 1bo9A12 GLN 39 HE22 0.25 -0.03 0.01 -0.04 7.69 7.89 1bo9A12 ILE 40 H 0.28 0.48 -0.21 -0.55 8.25 8.25 1bo9A12 ILE 40 HA 0.12 0.00 0.50 -0.75 4.18 4.05 1bo9A12 ILE 40 HB 0.20 0.23 0.14 -0.04 1.89 2.43 1bo9A12 ILE 40 HG12 -0.08 -0.09 -0.01 -0.04 1.49 1.27 1bo9A12 ILE 40 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.05 1bo9A12 ILE 40 HG23 0.09 -0.02 -0.06 -0.04 0.93 0.91 1bo9A12 ILE 40 HD13 0.13 0.02 -0.04 -0.04 0.88 0.94 1bo9A12 LYS 41 H 0.09 0.26 -0.57 -0.55 8.42 7.64 1bo9A12 LYS 41 HA 0.03 0.03 0.50 -0.75 4.32 4.13 1bo9A12 LYS 41 HB2 0.03 0.17 0.04 -0.04 1.87 2.07 1bo9A12 LYS 41 HB3 0.00 -0.17 0.09 -0.04 1.79 1.68 1bo9A12 LYS 41 HG2 0.04 0.10 0.16 -0.04 1.46 1.72 1bo9A12 LYS 41 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1bo9A12 LYS 41 HD2 -0.05 -0.07 -0.14 -0.04 1.69 1.39 1bo9A12 LYS 41 HD3 -0.04 -0.08 -0.13 -0.04 1.68 1.40 1bo9A12 LYS 41 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1bo9A12 LYS 41 HE3 0.00 0.00 -0.12 -0.04 2.99 2.84 1bo9A12 ALA 42 H 0.08 0.27 -0.37 -0.55 8.40 7.83 1bo9A12 ALA 42 HA 0.05 0.11 0.54 -0.75 4.34 4.28 1bo9A12 ALA 42 HB3 0.05 0.06 0.12 -0.04 1.41 1.59 1bo9A12 ALA 43 H 0.07 0.34 0.02 -0.55 8.40 8.29 1bo9A12 ALA 43 HA 0.01 0.10 0.40 -0.75 4.34 4.09 1bo9A12 ALA 43 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1bo9A12 TYR 44 H 0.15 0.29 -0.53 -0.55 8.29 7.64 1bo9A12 TYR 44 HA -0.05 -0.02 0.44 -0.75 4.56 4.18 1bo9A12 TYR 44 HB2 -0.01 0.20 0.19 -0.04 3.06 3.40 1bo9A12 TYR 44 HB3 -0.01 0.03 0.11 -0.04 2.98 3.07 1bo9A12 TYR 44 HD2 -0.03 0.11 -0.16 -0.04 7.15 7.04 1bo9A12 TYR 44 HE2 0.00 -0.05 -0.33 -0.04 6.85 6.43 1bo9A12 LEU 45 H 0.12 0.28 -0.41 -0.55 8.37 7.81 1bo9A12 LEU 45 HA 0.07 0.13 0.52 -0.75 4.35 4.32 1bo9A12 LEU 45 HB2 0.07 -0.05 0.12 -0.04 1.64 1.75 1bo9A12 LEU 45 HB3 0.04 0.23 0.22 -0.04 1.64 2.09 1bo9A12 LEU 45 HG 0.01 0.03 -0.31 -0.04 1.64 1.34 1bo9A12 LEU 45 HD13 0.03 -0.05 -0.30 -0.04 0.93 0.57 1bo9A12 LEU 45 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1bo9A12 GLN 46 H -0.00 0.30 -0.23 -0.55 8.47 7.99 1bo9A12 GLN 46 HA -0.03 0.05 0.40 -0.75 4.36 4.03 1bo9A12 GLN 46 HB2 -0.03 0.08 0.14 -0.04 2.15 2.31 1bo9A12 GLN 46 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1bo9A12 GLN 46 HG2 0.00 0.01 0.00 -0.04 2.40 2.38 1bo9A12 GLN 46 HG3 0.00 -0.09 -0.06 -0.04 2.39 2.21 1bo9A12 GLN 46 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1bo9A12 GLN 46 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1bo9A12 GLU 47 H -0.14 0.22 -0.50 -0.55 8.60 7.63 1bo9A12 GLU 47 HA -0.10 0.12 0.63 -0.75 4.29 4.18 1bo9A12 GLU 47 HB2 -0.32 0.04 0.22 -0.04 2.09 1.99 1bo9A12 GLU 47 HB3 -0.27 -0.01 0.03 -0.04 1.99 1.70 1bo9A12 GLU 47 HG2 -0.08 0.04 -0.06 -0.04 2.34 2.20 1bo9A12 GLU 47 HG3 -0.10 -0.04 -0.04 -0.04 2.34 2.11 1bo9A12 THR 48 H -0.59 0.21 0.15 -0.55 8.28 7.51 1bo9A12 THR 48 HA -0.25 0.07 0.43 -0.75 4.39 3.89 1bo9A12 THR 48 HB -1.82 -0.06 0.10 -0.04 4.32 2.51 1bo9A12 THR 48 HG23 -0.54 -0.05 0.03 -0.04 1.22 0.62 1bo9A12 GLY 49 H -0.16 0.13 -0.30 -0.55 8.43 7.56 1bo9A12 GLY 49 HA2 -0.03 0.24 0.31 -0.51 4.01 4.01 1bo9A12 GLY 49 HA3 -0.04 0.09 0.62 -0.51 4.01 4.17 1bo9A12 LYS 50 H 0.00 0.14 0.10 -0.55 8.42 8.11 1bo9A12 LYS 50 HA 0.04 0.17 0.68 -0.75 4.32 4.45 1bo9A12 LYS 50 HB2 0.07 -0.05 -0.24 -0.04 1.87 1.62 1bo9A12 LYS 50 HB3 0.09 -0.00 -0.07 -0.04 1.79 1.77 1bo9A12 LYS 50 HG2 0.04 -0.07 -0.01 -0.04 1.46 1.38 1bo9A12 LYS 50 HG3 0.03 0.11 0.14 -0.04 1.46 1.69 1bo9A12 LYS 50 HD2 0.02 0.00 -0.08 -0.04 1.69 1.58 1bo9A12 LYS 50 HD3 0.01 0.05 -0.56 -0.04 1.68 1.14 1bo9A12 LYS 50 HE2 0.05 -0.04 -0.13 -0.04 2.99 2.83 1bo9A12 LYS 50 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.88 1bo9A12 PRO 51 HA 0.04 0.17 0.56 -0.51 4.44 4.70 1bo9A12 PRO 51 HB2 -0.01 -0.32 0.11 -0.04 2.28 2.02 1bo9A12 PRO 51 HB3 0.01 0.15 0.14 -0.04 2.02 2.28 1bo9A12 PRO 51 HG2 0.01 -0.10 0.14 -0.04 2.03 2.04 1bo9A12 PRO 51 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 1bo9A12 PRO 51 HD2 0.04 0.14 0.20 -0.04 3.68 4.01 1bo9A12 PRO 51 HD3 0.03 0.24 0.20 -0.04 3.65 4.07 1bo9A12 LEU 52 H -0.04 0.28 0.23 -0.55 8.37 8.30 1bo9A12 LEU 52 HA -0.53 0.15 0.49 -0.75 4.35 3.70 1bo9A12 LEU 52 HB2 -0.38 0.07 0.15 -0.04 1.64 1.43 1bo9A12 LEU 52 HB3 -0.16 -0.01 0.07 -0.04 1.64 1.50 1bo9A12 LEU 52 HG -0.29 -0.00 0.14 -0.04 1.64 1.44 1bo9A12 LEU 52 HD13 -1.51 -0.00 0.01 -0.04 0.93 -0.62 1bo9A12 LEU 52 HD23 -0.11 0.04 -0.08 -0.04 0.89 0.69 1bo9A12 ASP 53 H -0.06 -0.01 -0.40 -0.55 8.40 7.38 1bo9A12 ASP 53 HA -0.06 0.26 0.75 -0.75 4.63 4.83 1bo9A12 ASP 53 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 1bo9A12 ASP 53 HB3 -0.02 -0.00 0.03 -0.04 2.70 2.67 1bo9A12 GLU 54 H -0.02 0.07 0.02 -0.55 8.60 8.12 1bo9A12 GLU 54 HA -0.01 0.11 0.39 -0.75 4.29 4.02 1bo9A12 GLU 54 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1bo9A12 GLU 54 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.02 1bo9A12 GLU 54 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1bo9A12 GLU 54 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1bo9A12 THR 55 H -0.04 0.17 -0.38 -0.55 8.28 7.47 1bo9A12 THR 55 HA 0.00 0.14 0.49 -0.75 4.39 4.26 1bo9A12 THR 55 HB -0.09 -0.05 0.03 -0.04 4.32 4.17 1bo9A12 THR 55 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1bo9A12 LEU 56 H -0.08 0.15 -0.40 -0.55 8.37 7.50 1bo9A12 LEU 56 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1bo9A12 LEU 56 HB2 -0.08 0.30 0.17 -0.04 1.64 1.99 1bo9A12 LEU 56 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 1bo9A12 LEU 56 HG -0.14 -0.04 0.04 -0.04 1.64 1.46 1bo9A12 LEU 56 HD13 -0.11 0.01 0.08 -0.04 0.93 0.88 1bo9A12 LEU 56 HD23 -0.02 -0.03 0.07 -0.04 0.89 0.87 1bo9A12 LYS 57 H -0.02 0.14 -0.85 -0.55 8.42 7.13 1bo9A12 LYS 57 HA -0.01 0.06 0.63 -0.75 4.32 4.24 1bo9A12 LYS 57 HB2 -0.02 0.12 -0.01 -0.04 1.87 1.92 1bo9A12 LYS 57 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 1bo9A12 LYS 57 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1bo9A12 LYS 57 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1bo9A12 LYS 57 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1bo9A12 LYS 57 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1bo9A12 LYS 57 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1bo9A12 LYS 57 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1bo9A12 LYS 58 H -0.01 0.31 -0.07 -0.55 8.42 8.10 1bo9A12 LYS 58 HA 0.00 0.12 0.69 -0.75 4.32 4.38 1bo9A12 LYS 58 HB2 0.01 0.06 0.10 -0.04 1.87 1.99 1bo9A12 LYS 58 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1bo9A12 LYS 58 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1bo9A12 LYS 58 HG3 -0.00 0.15 0.12 -0.04 1.46 1.69 1bo9A12 LYS 58 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1bo9A12 LYS 58 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1bo9A12 LYS 58 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1bo9A12 LYS 58 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1bo9A12 ALA 59 H 0.00 0.20 -0.16 -0.55 8.40 7.89 1bo9A12 ALA 59 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1bo9A12 ALA 59 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 1bo9A12 LEU 60 H 0.01 0.06 -0.36 -0.55 8.37 7.53 1bo9A12 LEU 60 HA 0.02 0.19 0.61 -0.75 4.35 4.42 1bo9A12 LEU 60 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 1bo9A12 LEU 60 HB3 0.04 -0.19 -0.14 -0.04 1.64 1.30 1bo9A12 LEU 60 HG 0.02 0.00 -0.14 -0.04 1.64 1.47 1bo9A12 LEU 60 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1bo9A12 LEU 60 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1bo9A12 THR 61 H 0.04 0.17 0.05 -0.55 8.28 7.99 1bo9A12 THR 61 HA 0.02 0.11 0.69 -0.75 4.39 4.46 1bo9A12 THR 61 HB 0.02 -0.00 0.02 -0.04 4.32 4.32 1bo9A12 THR 61 HG23 0.01 0.06 -0.29 -0.04 1.22 0.96 1bo9A12 GLY 62 H 0.00 0.20 0.08 -0.55 8.43 8.17 1bo9A12 GLY 62 HA2 -0.04 0.07 0.40 -0.51 4.01 3.93 1bo9A12 GLY 62 HA3 0.09 0.26 0.75 -0.51 4.01 4.61 1bo9A12 HIS 63 H 0.12 0.15 -0.66 -0.55 8.41 7.47 1bo9A12 HIS 63 HA -0.00 0.18 0.69 -0.75 4.63 4.75 1bo9A12 HIS 63 HB2 -0.00 0.04 -0.06 -0.04 3.26 3.20 1bo9A12 HIS 63 HB3 -0.00 0.02 0.05 -0.04 3.20 3.23 1bo9A12 HIS 63 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 1bo9A12 HIS 63 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 1bo9A12 LEU 64 H 0.02 0.12 -0.14 -0.55 8.37 7.83 1bo9A12 LEU 64 HA 0.03 0.10 0.54 -0.75 4.35 4.28 1bo9A12 LEU 64 HB2 0.01 0.18 0.07 -0.04 1.64 1.85 1bo9A12 LEU 64 HB3 0.02 -0.09 -0.31 -0.04 1.64 1.22 1bo9A12 LEU 64 HG -0.01 -0.37 0.05 -0.04 1.64 1.28 1bo9A12 LEU 64 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.75 1bo9A12 LEU 64 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 1bo9A12 GLU 65 H -0.02 0.08 -0.12 -0.55 8.60 7.99 1bo9A12 GLU 65 HA -0.01 0.15 0.62 -0.75 4.29 4.30 1bo9A12 GLU 65 HB2 -0.02 0.04 0.01 -0.04 2.09 2.09 1bo9A12 GLU 65 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.90 1bo9A12 GLU 65 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1bo9A12 GLU 65 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1bo9A12 GLU 66 H -0.00 -0.02 -0.58 -0.55 8.60 7.46 1bo9A12 GLU 66 HA 0.00 0.24 0.76 -0.75 4.29 4.55 1bo9A12 GLU 66 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.99 1bo9A12 GLU 66 HB3 0.05 0.06 0.19 -0.04 1.99 2.26 1bo9A12 GLU 66 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 1bo9A12 GLU 66 HG3 -0.07 0.04 -0.00 -0.04 2.34 2.26 1bo9A12 VAL 67 H 0.02 -0.06 -0.61 -0.55 8.24 7.05 1bo9A12 VAL 67 HA 0.03 0.21 0.61 -0.75 4.13 4.23 1bo9A12 VAL 67 HB 0.05 -0.02 0.16 -0.04 2.12 2.26 1bo9A12 VAL 67 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1bo9A12 VAL 67 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 1bo9A12 VAL 68 H 0.02 0.28 0.15 -0.55 8.24 8.14 1bo9A12 VAL 68 HA 0.01 0.11 0.47 -0.75 4.13 3.96 1bo9A12 VAL 68 HB -0.00 0.21 0.15 -0.04 2.12 2.43 1bo9A12 VAL 68 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 1bo9A12 VAL 68 HG23 0.01 -0.03 0.05 -0.04 0.95 0.94 1bo9A12 LEU 69 H 0.00 0.09 -0.11 -0.55 8.37 7.80 1bo9A12 LEU 69 HA -0.01 0.17 0.57 -0.75 4.35 4.33 1bo9A12 LEU 69 HB2 -0.01 0.16 0.18 -0.04 1.64 1.94 1bo9A12 LEU 69 HB3 -0.01 0.14 0.03 -0.04 1.64 1.76 1bo9A12 LEU 69 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1bo9A12 LEU 69 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1bo9A12 LEU 69 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1bo9A12 ALA 70 H 0.00 -0.12 -0.43 -0.55 8.40 7.30 1bo9A12 ALA 70 HA -0.00 0.09 0.33 -0.75 4.34 4.00 1bo9A12 ALA 70 HB3 0.01 0.04 -0.12 -0.04 1.41 1.30 1bo9A12 LEU 71 H 0.00 0.15 -0.83 -0.55 8.37 7.14 1bo9A12 LEU 71 HA 0.00 0.12 0.61 -0.75 4.35 4.34 1bo9A12 LEU 71 HB2 0.01 0.06 0.03 -0.04 1.64 1.69 1bo9A12 LEU 71 HB3 0.01 0.02 0.11 -0.04 1.64 1.75 1bo9A12 LEU 71 HG 0.01 -0.05 -0.23 -0.04 1.64 1.33 1bo9A12 LEU 71 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 1bo9A12 LEU 71 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1bo9A12 LEU 72 H -0.00 0.35 -0.78 -0.55 8.37 7.39 1bo9A12 LEU 72 HA -0.00 0.14 0.75 -0.75 4.35 4.48 1bo9A12 LEU 72 HB2 -0.01 0.09 -0.09 -0.04 1.64 1.59 1bo9A12 LEU 72 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1bo9A12 LEU 72 HG -0.00 0.06 0.01 -0.04 1.64 1.67 1bo9A12 LEU 72 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1bo9A12 LEU 72 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 1bo9A12 LYS 73 H -0.01 0.20 -0.18 -0.55 8.42 7.88 1bo9A12 LYS 73 HA -0.01 0.15 0.40 -0.75 4.32 4.11 1bo9A12 LYS 73 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1bo9A12 LYS 73 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1bo9A12 LYS 73 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1bo9A12 LYS 73 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.41 1bo9A12 LYS 73 HD2 -0.01 -0.13 -0.18 -0.04 1.69 1.33 1bo9A12 LYS 73 HD3 -0.00 0.23 0.09 -0.04 1.68 1.96 1bo9A12 LYS 73 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1bo9A12 LYS 73 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89