============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 46.082-115.107 -21.053 -99.200 -91.000 HIS 8 0.900 49.112-121.869 -31.178 -99.200 -91.000 TYR 33 0.840 48.877-124.470 -25.958 -99.200 -91.000 HIS 49 0.900 53.213-111.186 -31.885 -99.200 -91.000 TYR 51 0.840 48.395-111.726 -33.511 -99.200 -91.000 PHE 56 1.000 38.490-105.806 -23.911 -99.200 -91.000 TRP 106 1.040 61.133-120.248 -28.357 -99.200 -91.000 TRP6 106 1.020 62.845-118.910 -27.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlqB1 SER 1 HA 0.00 -0.11 0.21 -0.75 4.49 3.84 1xlqB1 SER 1 HB2 -0.01 0.05 -0.13 -0.04 3.95 3.82 1xlqB1 SER 1 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.81 1xlqB1 LYS 2 H -0.01 0.04 0.14 -0.55 8.42 8.03 1xlqB1 LYS 2 HA -0.01 0.28 0.63 -0.75 4.32 4.47 1xlqB1 LYS 2 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 1xlqB1 LYS 2 HB3 -0.01 -0.12 0.17 -0.04 1.79 1.79 1xlqB1 LYS 2 HG2 -0.04 0.02 -0.34 -0.04 1.46 1.06 1xlqB1 LYS 2 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.37 1xlqB1 LYS 2 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1xlqB1 LYS 2 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 1xlqB1 LYS 2 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1xlqB1 LYS 2 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xlqB1 VAL 3 H -0.02 0.61 0.40 -0.55 8.24 8.67 1xlqB1 VAL 3 HA -0.20 0.27 0.84 -0.75 4.13 4.29 1xlqB1 VAL 3 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 1xlqB1 VAL 3 HG13 -0.52 -0.02 -0.19 -0.04 0.97 0.20 1xlqB1 VAL 3 HG23 -0.07 0.03 -0.23 -0.04 0.95 0.64 1xlqB1 VAL 4 H -0.26 0.75 0.28 -0.55 8.24 8.47 1xlqB1 VAL 4 HA -0.01 0.26 1.14 -0.75 4.13 4.76 1xlqB1 VAL 4 HB -0.12 -0.02 0.13 -0.04 2.12 2.07 1xlqB1 VAL 4 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1xlqB1 VAL 4 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.68 1xlqB1 TYR 5 H 0.18 0.78 0.36 -0.55 8.29 9.07 1xlqB1 TYR 5 HA -0.06 0.23 1.02 -0.75 4.56 5.01 1xlqB1 TYR 5 HB2 -0.05 -0.00 0.17 -0.04 3.06 3.13 1xlqB1 TYR 5 HB3 -0.08 -0.04 -0.05 -0.04 2.98 2.77 1xlqB1 TYR 5 HD2 -0.06 0.08 -0.10 -0.04 7.15 7.02 1xlqB1 TYR 5 HE2 -0.06 -0.00 -0.14 -0.04 6.85 6.61 1xlqB1 VAL 6 H 0.02 0.72 0.37 -0.55 8.24 8.81 1xlqB1 VAL 6 HA 0.04 0.24 0.99 -0.75 4.13 4.65 1xlqB1 VAL 6 HB 0.03 -0.09 0.18 -0.04 2.12 2.19 1xlqB1 VAL 6 HG13 0.03 0.05 -0.14 -0.04 0.97 0.87 1xlqB1 VAL 6 HG23 0.01 0.00 -0.14 -0.04 0.95 0.77 1xlqB1 SER 7 H 0.02 0.71 0.19 -0.55 8.46 8.83 1xlqB1 SER 7 HA 0.00 0.12 0.61 -0.75 4.49 4.47 1xlqB1 SER 7 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1xlqB1 SER 7 HB3 -0.20 -0.07 0.11 -0.04 3.93 3.73 1xlqB1 HIS 8 H 0.36 0.24 0.15 -0.55 8.41 8.61 1xlqB1 HIS 8 HA 0.03 0.12 0.40 -0.75 4.63 4.43 1xlqB1 HIS 8 HB2 0.05 -0.02 0.11 -0.04 3.26 3.36 1xlqB1 HIS 8 HB3 0.02 0.10 0.03 -0.04 3.20 3.31 1xlqB1 HIS 8 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.98 1xlqB1 HIS 8 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.67 1xlqB1 ASP 9 H -0.18 -0.01 -0.48 -0.55 8.40 7.18 1xlqB1 ASP 9 HA -0.02 0.20 0.67 -0.75 4.63 4.72 1xlqB1 ASP 9 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 1xlqB1 ASP 9 HB3 -0.13 0.00 0.04 -0.04 2.70 2.57 1xlqB1 GLY 10 H 0.01 0.57 -0.38 -0.55 8.43 8.09 1xlqB1 GLY 10 HA2 0.03 0.05 0.26 -0.51 4.01 3.83 1xlqB1 GLY 10 HA3 0.02 0.13 0.55 -0.51 4.01 4.19 1xlqB1 THR 11 H 0.03 -0.02 -0.44 -0.55 8.28 7.30 1xlqB1 THR 11 HA 0.03 0.08 0.43 -0.75 4.39 4.16 1xlqB1 THR 11 HB 0.06 0.08 -0.02 -0.04 4.32 4.40 1xlqB1 THR 11 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1xlqB1 ARG 12 H 0.03 0.17 0.24 -0.55 8.46 8.34 1xlqB1 ARG 12 HA 0.04 0.26 1.04 -0.75 4.34 4.92 1xlqB1 ARG 12 HB2 0.02 0.06 0.04 -0.04 1.90 1.98 1xlqB1 ARG 12 HB3 0.02 -0.03 0.18 -0.04 1.80 1.92 1xlqB1 ARG 12 HG2 0.02 -0.03 -0.30 -0.04 1.67 1.32 1xlqB1 ARG 12 HG3 0.02 0.00 -0.12 -0.04 1.67 1.53 1xlqB1 ARG 12 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1xlqB1 ARG 12 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1xlqB1 ARG 13 H 0.07 0.70 0.34 -0.55 8.46 9.02 1xlqB1 ARG 13 HA 0.04 0.16 1.03 -0.75 4.34 4.81 1xlqB1 ARG 13 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 1xlqB1 ARG 13 HB3 0.02 0.07 -0.04 -0.04 1.80 1.81 1xlqB1 ARG 13 HG2 0.03 0.08 -0.08 -0.04 1.67 1.66 1xlqB1 ARG 13 HG3 0.04 -0.08 -0.30 -0.04 1.67 1.28 1xlqB1 ARG 13 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1xlqB1 ARG 13 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1xlqB1 GLU 14 H 0.04 0.20 0.17 -0.55 8.60 8.46 1xlqB1 GLU 14 HA 0.06 0.27 1.00 -0.75 4.29 4.86 1xlqB1 GLU 14 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.02 1xlqB1 GLU 14 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1xlqB1 GLU 14 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 1xlqB1 GLU 14 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 1xlqB1 LEU 15 H 0.08 0.74 0.40 -0.55 8.37 9.05 1xlqB1 LEU 15 HA 0.04 0.18 0.95 -0.75 4.35 4.76 1xlqB1 LEU 15 HB2 0.16 -0.02 -0.03 -0.04 1.64 1.71 1xlqB1 LEU 15 HB3 0.05 0.03 -0.08 -0.04 1.64 1.61 1xlqB1 LEU 15 HG 0.11 -0.03 -0.32 -0.04 1.64 1.35 1xlqB1 LEU 15 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1xlqB1 LEU 15 HD23 -0.00 0.06 -0.11 -0.04 0.89 0.80 1xlqB1 ASP 16 H 0.02 0.19 0.09 -0.55 8.40 8.15 1xlqB1 ASP 16 HA 0.01 0.21 0.68 -0.75 4.63 4.77 1xlqB1 ASP 16 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.60 1xlqB1 ASP 16 HB3 0.01 -0.04 0.14 -0.04 2.70 2.76 1xlqB1 VAL 17 H 0.01 0.90 0.17 -0.55 8.24 8.76 1xlqB1 VAL 17 HA 0.02 0.05 0.86 -0.75 4.13 4.31 1xlqB1 VAL 17 HB 0.01 0.06 -0.02 -0.04 2.12 2.12 1xlqB1 VAL 17 HG13 0.02 0.04 -0.17 -0.04 0.97 0.81 1xlqB1 VAL 17 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.70 1xlqB1 ALA 18 H 0.01 0.06 0.10 -0.55 8.40 8.02 1xlqB1 ALA 18 HA 0.00 0.12 0.44 -0.75 4.34 4.15 1xlqB1 ALA 18 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 1xlqB1 ASP 19 H 0.00 0.06 0.12 -0.55 8.40 8.03 1xlqB1 ASP 19 HA 0.00 0.22 0.31 -0.75 4.63 4.40 1xlqB1 ASP 19 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1xlqB1 ASP 19 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1xlqB1 GLY 20 H 0.00 0.45 0.20 -0.55 8.43 8.54 1xlqB1 GLY 20 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1xlqB1 GLY 20 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 1xlqB1 VAL 21 H 0.00 0.35 -0.42 -0.55 8.24 7.63 1xlqB1 VAL 21 HA 0.00 0.09 0.73 -0.75 4.13 4.21 1xlqB1 VAL 21 HB 0.01 0.11 0.00 -0.04 2.12 2.20 1xlqB1 VAL 21 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1xlqB1 VAL 21 HG23 0.00 0.03 -0.15 -0.04 0.95 0.80 1xlqB1 SER 22 H 0.00 0.10 0.18 -0.55 8.46 8.20 1xlqB1 SER 22 HA 0.00 0.35 0.71 -0.75 4.49 4.80 1xlqB1 SER 22 HB2 -0.00 0.11 0.09 -0.04 3.95 4.11 1xlqB1 SER 22 HB3 -0.00 0.14 0.11 -0.04 3.93 4.13 1xlqB1 LEU 23 H 0.01 0.62 0.31 -0.55 8.37 8.76 1xlqB1 LEU 23 HA 0.10 0.10 0.38 -0.75 4.35 4.17 1xlqB1 LEU 23 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 1xlqB1 LEU 23 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.57 1xlqB1 LEU 23 HG -0.08 0.00 -0.05 -0.04 1.64 1.48 1xlqB1 LEU 23 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.75 1xlqB1 LEU 23 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.58 1xlqB1 MET 24 H 0.02 0.21 -0.40 -0.55 8.47 7.75 1xlqB1 MET 24 HA 0.01 0.12 0.37 -0.75 4.52 4.26 1xlqB1 MET 24 HB2 -0.01 -0.15 -0.27 -0.04 2.15 1.68 1xlqB1 MET 24 HB3 -0.01 0.04 -0.05 -0.04 2.03 1.97 1xlqB1 MET 24 HG2 -0.04 0.06 -0.13 -0.04 2.63 2.47 1xlqB1 MET 24 HG3 -0.04 -0.21 -0.12 -0.04 2.56 2.15 1xlqB1 MET 24 HE3 -0.02 -0.02 -0.28 -0.04 2.10 1.74 1xlqB1 GLN 25 H 0.00 0.07 -0.22 -0.55 8.47 7.77 1xlqB1 GLN 25 HA -0.01 0.07 0.30 -0.75 4.36 3.96 1xlqB1 GLN 25 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1xlqB1 GLN 25 HB3 -0.00 0.07 -0.01 -0.04 2.02 2.03 1xlqB1 GLN 25 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 1xlqB1 GLN 25 HG3 -0.00 -0.11 0.07 -0.04 2.39 2.30 1xlqB1 GLN 25 HE21 -0.00 0.05 0.06 -0.04 6.97 7.04 1xlqB1 GLN 25 HE22 -0.00 0.03 0.05 -0.04 7.69 7.72 1xlqB1 ALA 26 H 0.02 0.46 -0.28 -0.55 8.40 8.06 1xlqB1 ALA 26 HA -0.01 0.06 0.29 -0.75 4.34 3.93 1xlqB1 ALA 26 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 1xlqB1 ALA 27 H -0.04 0.37 -0.38 -0.55 8.40 7.80 1xlqB1 ALA 27 HA -0.45 0.03 0.32 -0.75 4.34 3.49 1xlqB1 ALA 27 HB3 -0.27 0.01 0.05 -0.04 1.41 1.16 1xlqB1 VAL 28 H -0.07 0.63 -0.09 -0.55 8.24 8.16 1xlqB1 VAL 28 HA -0.06 0.09 0.36 -0.75 4.13 3.77 1xlqB1 VAL 28 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1xlqB1 VAL 28 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1xlqB1 VAL 28 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.73 1xlqB1 SER 29 H -0.04 0.53 -0.26 -0.55 8.46 8.14 1xlqB1 SER 29 HA -0.02 0.03 0.46 -0.75 4.49 4.22 1xlqB1 SER 29 HB2 -0.02 0.10 0.06 -0.04 3.95 4.04 1xlqB1 SER 29 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1xlqB1 ASN 30 H -0.07 0.28 -0.60 -0.55 8.53 7.58 1xlqB1 ASN 30 HA -0.03 0.20 0.94 -0.75 4.76 5.11 1xlqB1 ASN 30 HB2 -0.11 0.14 0.07 -0.04 2.88 2.94 1xlqB1 ASN 30 HB3 -0.06 -0.08 0.14 -0.04 2.79 2.75 1xlqB1 ASN 30 HD21 -0.02 -0.08 -0.08 -0.04 7.03 6.81 1xlqB1 ASN 30 HD22 -0.05 0.57 0.05 -0.04 7.74 8.27 1xlqB1 GLY 31 H -0.04 0.31 -0.23 -0.55 8.43 7.93 1xlqB1 GLY 31 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 1xlqB1 GLY 31 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1xlqB1 ILE 32 H -0.13 0.59 -0.21 -0.55 8.25 7.95 1xlqB1 ILE 32 HA -0.13 0.03 0.47 -0.75 4.18 3.79 1xlqB1 ILE 32 HB -0.30 -0.03 0.08 -0.04 1.89 1.60 1xlqB1 ILE 32 HG12 -0.35 0.15 -0.03 -0.04 1.49 1.23 1xlqB1 ILE 32 HG13 -1.01 -0.06 -0.03 -0.04 1.21 0.07 1xlqB1 ILE 32 HG23 -0.30 -0.04 -0.11 -0.04 0.93 0.44 1xlqB1 ILE 32 HD13 -0.22 0.01 -0.08 -0.04 0.88 0.55 1xlqB1 TYR 33 H 0.18 0.43 0.24 -0.55 8.29 8.59 1xlqB1 TYR 33 HA -0.01 0.09 0.20 -0.75 4.56 4.09 1xlqB1 TYR 33 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 1xlqB1 TYR 33 HB3 -0.01 0.12 0.14 -0.04 2.98 3.19 1xlqB1 TYR 33 HD2 0.02 0.10 -0.06 -0.04 7.15 7.17 1xlqB1 TYR 33 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.72 1xlqB1 ASP 34 H -0.75 0.03 -0.36 -0.55 8.40 6.78 1xlqB1 ASP 34 HA 0.02 0.18 0.61 -0.75 4.63 4.68 1xlqB1 ASP 34 HB2 -0.04 0.15 0.09 -0.04 2.71 2.86 1xlqB1 ASP 34 HB3 0.31 -0.02 0.02 -0.04 2.70 2.97 1xlqB1 ILE 35 H -0.11 0.56 -0.46 -0.55 8.25 7.69 1xlqB1 ILE 35 HA -0.11 0.10 0.80 -0.75 4.18 4.21 1xlqB1 ILE 35 HB -0.12 0.14 -0.01 -0.04 1.89 1.86 1xlqB1 ILE 35 HG12 -0.08 0.06 -0.14 -0.04 1.49 1.29 1xlqB1 ILE 35 HG13 -0.11 -0.06 -0.41 -0.04 1.21 0.59 1xlqB1 ILE 35 HG23 -0.07 -0.05 -0.17 -0.04 0.93 0.60 1xlqB1 ILE 35 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1xlqB1 VAL 36 H -0.16 0.38 0.22 -0.55 8.24 8.12 1xlqB1 VAL 36 HA -0.03 0.29 0.74 -0.75 4.13 4.38 1xlqB1 VAL 36 HB -0.40 -0.13 0.19 -0.04 2.12 1.74 1xlqB1 VAL 36 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1xlqB1 VAL 36 HG23 -0.14 0.03 -0.06 -0.04 0.95 0.74 1xlqB1 GLY 37 H -0.17 0.27 -0.07 -0.55 8.43 7.91 1xlqB1 GLY 37 HA2 -0.10 -0.22 0.14 -0.51 4.01 3.32 1xlqB1 GLY 37 HA3 -0.06 0.20 0.26 -0.51 4.01 3.90 1xlqB1 ASP 38 H -0.19 0.02 -0.16 -0.55 8.40 7.52 1xlqB1 ASP 38 HA 0.05 0.25 0.22 -0.75 4.63 4.40 1xlqB1 ASP 38 HB2 -0.09 0.04 0.03 -0.04 2.71 2.65 1xlqB1 ASP 38 HB3 -0.11 -0.13 0.04 -0.04 2.70 2.45 1xlqB1 CYS 39 H -0.05 -0.15 -0.17 -0.55 8.50 7.59 1xlqB1 CYS 39 HA 0.02 0.30 0.46 -0.75 4.58 4.61 1xlqB1 CYS 39 HB2 0.00 0.20 0.06 -0.04 2.97 3.18 1xlqB1 CYS 39 HB3 -0.01 0.05 -0.03 -0.04 2.97 2.94 1xlqB1 GLY 40 H -0.02 0.32 -0.48 -0.55 8.43 7.70 1xlqB1 GLY 40 HA2 -0.01 0.16 0.27 -0.51 4.01 3.92 1xlqB1 GLY 40 HA3 -0.00 0.23 0.62 -0.51 4.01 4.35 1xlqB1 GLY 41 H -0.02 -0.21 -0.31 -0.55 8.43 7.35 1xlqB1 GLY 41 HA2 -0.02 -0.18 0.22 -0.51 4.01 3.52 1xlqB1 GLY 41 HA3 -0.01 0.36 0.83 -0.51 4.01 4.67 1xlqB1 SER 42 H -0.02 -0.04 -0.09 -0.55 8.46 7.76 1xlqB1 SER 42 HA -0.01 0.34 0.79 -0.75 4.49 4.86 1xlqB1 SER 42 HB2 -0.00 0.07 0.09 -0.04 3.95 4.06 1xlqB1 SER 42 HB3 -0.00 0.12 -0.09 -0.04 3.93 3.92 1xlqB1 ALA 43 H -0.02 -0.06 -0.27 -0.55 8.40 7.49 1xlqB1 ALA 43 HA -0.03 -0.14 0.23 -0.75 4.34 3.65 1xlqB1 ALA 43 HB3 -0.02 0.10 -0.10 -0.04 1.41 1.35 1xlqB1 SER 44 H -0.03 -0.21 -0.11 -0.55 8.46 7.57 1xlqB1 SER 44 HA -0.01 0.37 0.91 -0.75 4.49 5.00 1xlqB1 SER 44 HB2 -0.00 -0.10 -0.06 -0.04 3.95 3.74 1xlqB1 SER 44 HB3 0.00 0.10 0.06 -0.04 3.93 4.05 1xlqB1 CYS 45 H -0.05 -0.29 0.08 -0.55 8.50 7.69 1xlqB1 CYS 45 HA -0.02 0.50 1.11 -0.75 4.58 5.41 1xlqB1 CYS 45 HB2 -0.12 0.19 0.05 -0.04 2.97 3.05 1xlqB1 CYS 45 HB3 -0.03 0.09 -0.10 -0.04 2.97 2.89 1xlqB1 ALA 46 H -0.09 -0.16 0.05 -0.55 8.40 7.65 1xlqB1 ALA 46 HA -0.10 -0.08 0.26 -0.75 4.34 3.67 1xlqB1 ALA 46 HB3 -0.10 0.16 -0.03 -0.04 1.41 1.40 1xlqB1 THR 47 H -0.22 -0.11 -0.27 -0.55 8.28 7.13 1xlqB1 THR 47 HA -0.30 0.44 0.90 -0.75 4.39 4.68 1xlqB1 THR 47 HB -0.70 0.04 0.18 -0.04 4.32 3.80 1xlqB1 THR 47 HG23 -1.15 0.13 -0.18 -0.04 1.22 -0.02 1xlqB1 CYS 48 H -0.11 0.11 -0.40 -0.55 8.50 7.54 1xlqB1 CYS 48 HA -0.10 0.28 0.81 -0.75 4.58 4.82 1xlqB1 CYS 48 HB2 -0.05 0.08 0.09 -0.04 2.97 3.06 1xlqB1 CYS 48 HB3 -0.08 -0.05 -0.08 -0.04 2.97 2.71 1xlqB1 HIS 49 H -0.02 0.16 -0.07 -0.55 8.41 7.93 1xlqB1 HIS 49 HA -0.13 0.13 0.61 -0.75 4.63 4.49 1xlqB1 HIS 49 HB2 -0.13 0.04 0.21 -0.04 3.26 3.34 1xlqB1 HIS 49 HB3 -0.18 0.04 0.21 -0.04 3.20 3.22 1xlqB1 HIS 49 HD2 -0.15 0.05 0.21 -0.04 6.97 7.03 1xlqB1 HIS 49 HE1 0.07 0.30 -0.27 -0.04 7.75 7.81 1xlqB1 VAL 50 H 0.02 0.63 0.53 -0.55 8.24 8.86 1xlqB1 VAL 50 HA -0.46 0.23 0.81 -0.75 4.13 3.96 1xlqB1 VAL 50 HB -0.12 0.02 -0.05 -0.04 2.12 1.93 1xlqB1 VAL 50 HG13 -0.06 0.02 -0.28 -0.04 0.97 0.60 1xlqB1 VAL 50 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 1xlqB1 TYR 51 H -0.19 0.73 0.31 -0.55 8.29 8.59 1xlqB1 TYR 51 HA -0.01 0.22 0.80 -0.75 4.56 4.81 1xlqB1 TYR 51 HB2 -0.05 -0.07 0.18 -0.04 3.06 3.08 1xlqB1 TYR 51 HB3 -0.02 -0.00 -0.06 -0.04 2.98 2.86 1xlqB1 TYR 51 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 1xlqB1 TYR 51 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1xlqB1 VAL 52 H 0.09 0.69 0.20 -0.55 8.24 8.67 1xlqB1 VAL 52 HA -0.00 0.07 0.66 -0.75 4.13 4.11 1xlqB1 VAL 52 HB 0.06 0.03 0.09 -0.04 2.12 2.26 1xlqB1 VAL 52 HG13 0.05 0.05 -0.19 -0.04 0.97 0.84 1xlqB1 VAL 52 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1xlqB1 ASN 53 H 0.02 0.70 0.40 -0.55 8.53 9.10 1xlqB1 ASN 53 HA 0.07 0.01 0.41 -0.75 4.76 4.49 1xlqB1 ASN 53 HB2 0.06 0.08 0.14 -0.04 2.88 3.13 1xlqB1 ASN 53 HB3 0.23 -0.03 0.24 -0.04 2.79 3.19 1xlqB1 ASN 53 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 1xlqB1 ASN 53 HD22 0.06 0.05 0.03 -0.04 7.74 7.85 1xlqB1 GLU 54 H 0.06 0.15 0.21 -0.55 8.60 8.46 1xlqB1 GLU 54 HA 0.05 0.11 0.39 -0.75 4.29 4.08 1xlqB1 GLU 54 HB2 0.01 0.04 0.04 -0.04 2.09 2.13 1xlqB1 GLU 54 HB3 0.02 0.04 0.14 -0.04 1.99 2.14 1xlqB1 GLU 54 HG2 0.02 -0.05 0.09 -0.04 2.34 2.36 1xlqB1 GLU 54 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 1xlqB1 ALA 55 H 0.07 0.06 -0.39 -0.55 8.40 7.59 1xlqB1 ALA 55 HA -0.11 0.13 0.54 -0.75 4.34 4.14 1xlqB1 ALA 55 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 1xlqB1 PHE 56 H 0.20 0.52 -0.23 -0.55 8.34 8.28 1xlqB1 PHE 56 HA -0.01 0.27 0.99 -0.75 4.62 5.12 1xlqB1 PHE 56 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 1xlqB1 PHE 56 HB3 -0.02 -0.00 0.06 -0.04 3.06 3.05 1xlqB1 PHE 56 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 1xlqB1 PHE 56 HE2 -0.02 0.10 -0.15 -0.04 7.38 7.27 1xlqB1 PHE 56 HZ -0.02 0.05 -0.22 -0.04 7.32 7.09 1xlqB1 THR 57 H 0.08 0.20 -0.11 -0.55 8.28 7.91 1xlqB1 THR 57 HA 0.07 0.06 0.32 -0.75 4.39 4.09 1xlqB1 THR 57 HB 0.03 0.03 -0.00 -0.04 4.32 4.34 1xlqB1 THR 57 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1xlqB1 ASP 58 H 0.01 0.13 -0.30 -0.55 8.40 7.70 1xlqB1 ASP 58 HA 0.01 0.18 0.53 -0.75 4.63 4.60 1xlqB1 ASP 58 HB2 -0.00 0.00 0.11 -0.04 2.71 2.77 1xlqB1 ASP 58 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.65 1xlqB1 LYS 59 H 0.05 0.39 -0.54 -0.55 8.42 7.76 1xlqB1 LYS 59 HA 0.02 0.11 0.66 -0.75 4.32 4.36 1xlqB1 LYS 59 HB2 0.12 0.13 0.03 -0.04 1.87 2.11 1xlqB1 LYS 59 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 1xlqB1 LYS 59 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.34 1xlqB1 LYS 59 HG3 -0.03 -0.08 -0.09 -0.04 1.46 1.23 1xlqB1 LYS 59 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1xlqB1 LYS 59 HD3 0.05 0.12 0.03 -0.04 1.68 1.85 1xlqB1 LYS 59 HE2 -0.23 0.10 0.06 -0.04 2.99 2.87 1xlqB1 LYS 59 HE3 -0.18 0.00 0.02 -0.04 2.99 2.79 1xlqB1 VAL 60 H 0.04 0.29 -0.23 -0.55 8.24 7.79 1xlqB1 VAL 60 HA 0.02 0.14 0.80 -0.75 4.13 4.35 1xlqB1 VAL 60 HB 0.03 0.05 0.02 -0.04 2.12 2.18 1xlqB1 VAL 60 HG13 0.01 0.03 -0.07 -0.04 0.97 0.89 1xlqB1 VAL 60 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1xlqB1 PRO 61 HA 0.01 -0.01 0.42 -0.51 4.44 4.35 1xlqB1 PRO 61 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1xlqB1 PRO 61 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1xlqB1 PRO 61 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 1xlqB1 PRO 61 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1xlqB1 PRO 61 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1xlqB1 PRO 61 HD3 0.01 0.22 0.24 -0.04 3.65 4.09 1xlqB1 ALA 62 H 0.01 0.03 0.16 -0.55 8.40 8.06 1xlqB1 ALA 62 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1xlqB1 ALA 62 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1xlqB1 ALA 63 H 0.01 0.11 0.15 -0.55 8.40 8.12 1xlqB1 ALA 63 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1xlqB1 ALA 63 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 1xlqB1 ASN 64 H -0.00 0.03 0.19 -0.55 8.53 8.20 1xlqB1 ASN 64 HA -0.00 0.27 0.67 -0.75 4.76 4.94 1xlqB1 ASN 64 HB2 -0.00 -0.08 0.21 -0.04 2.88 2.97 1xlqB1 ASN 64 HB3 -0.00 0.17 0.13 -0.04 2.79 3.04 1xlqB1 ASN 64 HD21 -0.01 0.02 0.02 -0.04 7.03 7.03 1xlqB1 ASN 64 HD22 -0.00 0.12 0.06 -0.04 7.74 7.87 1xlqB1 GLU 65 H -0.00 0.21 0.16 -0.55 8.60 8.42 1xlqB1 GLU 65 HA -0.01 0.13 0.36 -0.75 4.29 4.02 1xlqB1 GLU 65 HB2 -0.00 0.05 0.16 -0.04 2.09 2.26 1xlqB1 GLU 65 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.04 1xlqB1 GLU 65 HG2 -0.00 0.00 -0.13 -0.04 2.34 2.17 1xlqB1 GLU 65 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1xlqB1 ARG 66 H -0.01 0.08 -0.13 -0.55 8.46 7.85 1xlqB1 ARG 66 HA -0.01 0.14 0.45 -0.75 4.34 4.17 1xlqB1 ARG 66 HB2 -0.01 0.00 0.10 -0.04 1.90 1.96 1xlqB1 ARG 66 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1xlqB1 ARG 66 HG2 -0.01 0.10 0.02 -0.04 1.67 1.73 1xlqB1 ARG 66 HG3 -0.01 -0.00 0.08 -0.04 1.67 1.69 1xlqB1 ARG 66 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 1xlqB1 ARG 66 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1xlqB1 GLU 67 H -0.01 0.06 -0.20 -0.55 8.60 7.89 1xlqB1 GLU 67 HA -0.03 0.01 0.44 -0.75 4.29 3.96 1xlqB1 GLU 67 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.13 1xlqB1 GLU 67 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1xlqB1 GLU 67 HG2 -0.02 0.10 -0.18 -0.04 2.34 2.20 1xlqB1 GLU 67 HG3 -0.03 -0.12 0.07 -0.04 2.34 2.22 1xlqB1 ILE 68 H -0.01 0.61 -0.18 -0.55 8.25 8.12 1xlqB1 ILE 68 HA -0.02 0.03 0.34 -0.75 4.18 3.78 1xlqB1 ILE 68 HB -0.01 0.08 0.08 -0.04 1.89 2.00 1xlqB1 ILE 68 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.35 1xlqB1 ILE 68 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.04 1xlqB1 ILE 68 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1xlqB1 ILE 68 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1xlqB1 GLY 69 H -0.01 0.43 -0.23 -0.55 8.43 8.07 1xlqB1 GLY 69 HA2 -0.01 0.05 0.39 -0.51 4.01 3.92 1xlqB1 GLY 69 HA3 -0.01 0.06 0.31 -0.51 4.01 3.85 1xlqB1 MET 70 H -0.03 0.49 -0.09 -0.55 8.47 8.30 1xlqB1 MET 70 HA -0.03 0.09 0.38 -0.75 4.52 4.21 1xlqB1 MET 70 HB2 -0.03 0.25 0.09 -0.04 2.15 2.41 1xlqB1 MET 70 HB3 -0.05 -0.04 0.04 -0.04 2.03 1.94 1xlqB1 MET 70 HG2 -0.05 -0.32 -0.39 -0.04 2.63 1.83 1xlqB1 MET 70 HG3 -0.07 -0.08 -0.20 -0.04 2.56 2.17 1xlqB1 MET 70 HE3 -0.02 0.11 -0.06 -0.04 2.10 2.09 1xlqB1 LEU 71 H -0.05 0.59 -0.28 -0.55 8.37 8.09 1xlqB1 LEU 71 HA -0.14 -0.07 0.41 -0.75 4.35 3.79 1xlqB1 LEU 71 HB2 -0.05 0.21 0.12 -0.04 1.64 1.88 1xlqB1 LEU 71 HB3 -0.07 -0.01 0.02 -0.04 1.64 1.53 1xlqB1 LEU 71 HG -0.06 -0.01 -0.02 -0.04 1.64 1.50 1xlqB1 LEU 71 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1xlqB1 LEU 71 HD23 -0.15 -0.06 -0.17 -0.04 0.89 0.48 1xlqB1 GLU 72 H -0.04 0.37 -0.57 -0.55 8.60 7.81 1xlqB1 GLU 72 HA -0.03 0.04 0.46 -0.75 4.29 4.00 1xlqB1 GLU 72 HB2 -0.02 0.30 0.13 -0.04 2.09 2.46 1xlqB1 GLU 72 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 1xlqB1 GLU 72 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 1xlqB1 GLU 72 HG3 -0.02 0.17 0.07 -0.04 2.34 2.52 1xlqB1 SER 73 H -0.06 0.39 -0.52 -0.55 8.46 7.73 1xlqB1 SER 73 HA -0.02 0.23 0.93 -0.75 4.49 4.89 1xlqB1 SER 73 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 1xlqB1 SER 73 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 1xlqB1 VAL 74 H -0.11 0.23 -0.17 -0.55 8.24 7.65 1xlqB1 VAL 74 HA -0.10 -0.00 0.46 -0.75 4.13 3.74 1xlqB1 VAL 74 HB -0.23 -0.11 0.06 -0.04 2.12 1.80 1xlqB1 VAL 74 HG13 -0.55 -0.02 0.12 -0.04 0.97 0.48 1xlqB1 VAL 74 HG23 -0.16 0.12 -0.03 -0.04 0.95 0.83 1xlqB1 THR 75 H 0.01 0.06 0.20 -0.55 8.28 8.00 1xlqB1 THR 75 HA 0.03 0.21 0.62 -0.75 4.39 4.50 1xlqB1 THR 75 HB 0.05 -0.04 -0.05 -0.04 4.32 4.24 1xlqB1 THR 75 HG23 0.06 0.05 -0.02 -0.04 1.22 1.26 1xlqB1 ALA 76 H 0.12 0.00 -0.01 -0.55 8.40 7.96 1xlqB1 ALA 76 HA 0.07 0.07 0.54 -0.75 4.34 4.27 1xlqB1 ALA 76 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 1xlqB1 GLU 77 H 0.13 0.01 0.10 -0.55 8.60 8.30 1xlqB1 GLU 77 HA 0.09 0.08 0.34 -0.75 4.29 4.05 1xlqB1 GLU 77 HB2 0.05 0.01 0.09 -0.04 2.09 2.21 1xlqB1 GLU 77 HB3 0.10 -0.08 0.08 -0.04 1.99 2.04 1xlqB1 GLU 77 HG2 0.03 0.07 -0.61 -0.04 2.34 1.79 1xlqB1 GLU 77 HG3 0.02 0.03 -0.03 -0.04 2.34 2.33 1xlqB1 LEU 78 H 0.08 0.14 0.15 -0.55 8.37 8.20 1xlqB1 LEU 78 HA 0.22 0.06 0.67 -0.75 4.35 4.56 1xlqB1 LEU 78 HB2 0.03 0.13 0.09 -0.04 1.64 1.85 1xlqB1 LEU 78 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 1xlqB1 LEU 78 HG 0.05 0.02 -0.26 -0.04 1.64 1.42 1xlqB1 LEU 78 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 1xlqB1 LEU 78 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1xlqB1 LYS 79 H 0.26 0.14 0.19 -0.55 8.42 8.46 1xlqB1 LYS 79 HA -0.00 0.27 0.88 -0.75 4.32 4.71 1xlqB1 LYS 79 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.77 1xlqB1 LYS 79 HB3 -0.10 -0.02 0.09 -0.04 1.79 1.73 1xlqB1 LYS 79 HG2 -0.20 0.07 -0.14 -0.04 1.46 1.14 1xlqB1 LYS 79 HG3 -0.33 0.09 -0.30 -0.04 1.46 0.88 1xlqB1 LYS 79 HD2 -1.25 -0.03 -0.08 -0.04 1.69 0.29 1xlqB1 LYS 79 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.20 1xlqB1 LYS 79 HE2 -0.39 0.02 -0.07 -0.04 2.99 2.50 1xlqB1 LYS 79 HE3 -1.27 0.01 -0.08 -0.04 2.99 1.60 1xlqB1 PRO 80 HA 0.03 0.12 0.45 -0.51 4.44 4.54 1xlqB1 PRO 80 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 1xlqB1 PRO 80 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1xlqB1 PRO 80 HG2 -0.01 0.04 0.09 -0.04 2.03 2.12 1xlqB1 PRO 80 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1xlqB1 PRO 80 HD2 -0.03 0.07 0.20 -0.04 3.68 3.89 1xlqB1 PRO 80 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1xlqB1 ASN 81 H 0.05 0.03 -0.33 -0.55 8.53 7.72 1xlqB1 ASN 81 HA 0.06 0.26 0.81 -0.75 4.76 5.14 1xlqB1 ASN 81 HB2 0.08 0.13 0.21 -0.04 2.88 3.26 1xlqB1 ASN 81 HB3 0.05 -0.02 0.02 -0.04 2.79 2.79 1xlqB1 ASN 81 HD21 0.01 -0.05 -0.13 -0.04 7.03 6.82 1xlqB1 ASN 81 HD22 0.07 0.49 -0.18 -0.04 7.74 8.08 1xlqB1 SER 82 H 0.15 0.47 -0.33 -0.55 8.46 8.21 1xlqB1 SER 82 HA 0.30 0.19 0.72 -0.75 4.49 4.95 1xlqB1 SER 82 HB2 0.15 0.17 0.19 -0.04 3.95 4.42 1xlqB1 SER 82 HB3 0.19 -0.02 0.04 -0.04 3.93 4.11 1xlqB1 ARG 83 H 0.14 0.64 0.48 -0.55 8.46 9.16 1xlqB1 ARG 83 HA 0.02 0.14 0.66 -0.75 4.34 4.40 1xlqB1 ARG 83 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1xlqB1 ARG 83 HB3 0.01 -0.05 -0.12 -0.04 1.80 1.60 1xlqB1 ARG 83 HG2 0.05 0.09 -0.52 -0.04 1.67 1.25 1xlqB1 ARG 83 HG3 0.02 -0.00 -0.14 -0.04 1.67 1.51 1xlqB1 ARG 83 HD2 0.02 0.20 0.19 -0.04 3.22 3.59 1xlqB1 ARG 83 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1xlqB1 LEU 84 H -0.01 0.23 0.08 -0.55 8.37 8.13 1xlqB1 LEU 84 HA -0.02 0.13 0.56 -0.75 4.35 4.26 1xlqB1 LEU 84 HB2 -0.03 0.04 0.17 -0.04 1.64 1.78 1xlqB1 LEU 84 HB3 -0.04 -0.18 0.01 -0.04 1.64 1.38 1xlqB1 LEU 84 HG -0.06 0.13 -0.06 -0.04 1.64 1.61 1xlqB1 LEU 84 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.75 1xlqB1 LEU 84 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 1xlqB1 CYS 85 H -0.02 0.76 0.11 -0.55 8.50 8.80 1xlqB1 CYS 85 HA -0.01 0.14 0.29 -0.75 4.58 4.25 1xlqB1 CYS 85 HB2 0.00 -0.02 0.03 -0.04 2.97 2.94 1xlqB1 CYS 85 HB3 -0.02 0.12 -0.02 -0.04 2.97 3.01 1xlqB1 CYS 86 H -0.02 0.04 -0.48 -0.55 8.50 7.49 1xlqB1 CYS 86 HA -0.01 -0.04 0.51 -0.75 4.58 4.29 1xlqB1 CYS 86 HB2 -0.02 0.15 0.12 -0.04 2.97 3.18 1xlqB1 CYS 86 HB3 -0.03 -0.06 0.01 -0.04 2.97 2.85 1xlqB1 GLN 87 H -0.01 0.42 -0.31 -0.55 8.47 8.02 1xlqB1 GLN 87 HA -0.01 0.19 0.64 -0.75 4.36 4.43 1xlqB1 GLN 87 HB2 -0.01 0.16 0.07 -0.04 2.15 2.33 1xlqB1 GLN 87 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1xlqB1 GLN 87 HG2 -0.02 -0.20 -0.10 -0.04 2.40 2.04 1xlqB1 GLN 87 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 1xlqB1 GLN 87 HE21 -0.01 0.14 -0.19 -0.04 6.97 6.87 1xlqB1 GLN 87 HE22 -0.02 -0.23 -0.38 -0.04 7.69 7.03 1xlqB1 ILE 88 H -0.01 0.14 -0.34 -0.55 8.25 7.50 1xlqB1 ILE 88 HA -0.01 0.22 0.77 -0.75 4.18 4.41 1xlqB1 ILE 88 HB -0.02 -0.09 0.16 -0.04 1.89 1.90 1xlqB1 ILE 88 HG12 -0.01 0.15 -0.14 -0.04 1.49 1.45 1xlqB1 ILE 88 HG13 -0.01 -0.12 -0.18 -0.04 1.21 0.86 1xlqB1 ILE 88 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.70 1xlqB1 ILE 88 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1xlqB1 ILE 89 H -0.00 0.25 0.07 -0.55 8.25 8.02 1xlqB1 ILE 89 HA -0.00 0.11 0.54 -0.75 4.18 4.08 1xlqB1 ILE 89 HB -0.00 -0.00 0.05 -0.04 1.89 1.90 1xlqB1 ILE 89 HG12 -0.00 0.05 -0.17 -0.04 1.49 1.32 1xlqB1 ILE 89 HG13 -0.00 0.01 -0.07 -0.04 1.21 1.11 1xlqB1 ILE 89 HG23 0.00 0.03 -0.24 -0.04 0.93 0.68 1xlqB1 ILE 89 HD13 -0.00 0.02 -0.30 -0.04 0.88 0.56 1xlqB1 MET 90 H -0.00 0.70 0.17 -0.55 8.47 8.79 1xlqB1 MET 90 HA -0.01 0.02 0.35 -0.75 4.52 4.12 1xlqB1 MET 90 HB2 -0.01 0.01 0.00 -0.04 2.15 2.12 1xlqB1 MET 90 HB3 -0.00 0.10 -0.05 -0.04 2.03 2.04 1xlqB1 MET 90 HG2 -0.01 0.10 -0.20 -0.04 2.63 2.48 1xlqB1 MET 90 HG3 -0.01 -0.01 -0.28 -0.04 2.56 2.22 1xlqB1 MET 90 HE3 -0.05 0.08 -0.37 -0.04 2.10 1.72 1xlqB1 THR 91 H -0.00 0.25 0.21 -0.55 8.28 8.18 1xlqB1 THR 91 HA 0.00 0.15 0.73 -0.75 4.39 4.52 1xlqB1 THR 91 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 1xlqB1 THR 91 HG23 0.00 0.07 -0.17 -0.04 1.22 1.08 1xlqB1 PRO 92 HA 0.01 0.12 0.49 -0.51 4.44 4.55 1xlqB1 PRO 92 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1xlqB1 PRO 92 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1xlqB1 PRO 92 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1xlqB1 PRO 92 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1xlqB1 PRO 92 HD2 0.01 0.11 0.24 -0.04 3.68 3.99 1xlqB1 PRO 92 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 1xlqB1 GLU 93 H 0.02 0.09 -0.24 -0.55 8.60 7.92 1xlqB1 GLU 93 HA 0.03 0.09 0.41 -0.75 4.29 4.07 1xlqB1 GLU 93 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 1xlqB1 GLU 93 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1xlqB1 GLU 93 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1xlqB1 GLU 93 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1xlqB1 LEU 94 H 0.03 0.24 -0.39 -0.55 8.37 7.70 1xlqB1 LEU 94 HA 0.14 0.19 0.65 -0.75 4.35 4.57 1xlqB1 LEU 94 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1xlqB1 LEU 94 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.62 1xlqB1 LEU 94 HG 0.03 -0.07 -0.06 -0.04 1.64 1.49 1xlqB1 LEU 94 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1xlqB1 LEU 94 HD23 0.08 0.06 -0.23 -0.04 0.89 0.75 1xlqB1 ASP 95 H 0.04 0.38 -0.43 -0.55 8.40 7.85 1xlqB1 ASP 95 HA -0.01 0.02 0.41 -0.75 4.63 4.29 1xlqB1 ASP 95 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 1xlqB1 ASP 95 HB3 0.04 0.04 0.14 -0.04 2.70 2.89 1xlqB1 GLY 96 H -0.05 0.55 0.34 -0.55 8.43 8.72 1xlqB1 GLY 96 HA2 -0.04 -0.10 0.26 -0.51 4.01 3.62 1xlqB1 GLY 96 HA3 0.08 0.10 0.62 -0.51 4.01 4.30 1xlqB1 ILE 97 H -0.31 0.63 -0.04 -0.55 8.25 7.98 1xlqB1 ILE 97 HA -2.50 -0.06 0.33 -0.75 4.18 1.20 1xlqB1 ILE 97 HB -0.42 0.14 0.14 -0.04 1.89 1.71 1xlqB1 ILE 97 HG12 -0.38 -0.04 -0.30 -0.04 1.49 0.72 1xlqB1 ILE 97 HG13 -0.60 -0.07 0.03 -0.04 1.21 0.53 1xlqB1 ILE 97 HG23 -0.26 0.00 0.06 -0.04 0.93 0.69 1xlqB1 ILE 97 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1xlqB1 VAL 98 H -0.75 0.08 0.26 -0.55 8.24 7.29 1xlqB1 VAL 98 HA -0.25 0.27 1.09 -0.75 4.13 4.49 1xlqB1 VAL 98 HB -0.04 -0.14 0.16 -0.04 2.12 2.06 1xlqB1 VAL 98 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1xlqB1 VAL 98 HG23 -0.07 0.05 -0.02 -0.04 0.95 0.86 1xlqB1 VAL 99 H -0.22 0.77 0.40 -0.55 8.24 8.64 1xlqB1 VAL 99 HA -0.07 0.21 1.06 -0.75 4.13 4.58 1xlqB1 VAL 99 HB -0.11 -0.03 -0.10 -0.04 2.12 1.84 1xlqB1 VAL 99 HG13 -0.20 -0.02 -0.27 -0.04 0.97 0.44 1xlqB1 VAL 99 HG23 -0.35 0.02 -0.06 -0.04 0.95 0.52 1xlqB1 ASP 100 H 0.03 0.67 0.33 -0.55 8.40 8.88 1xlqB1 ASP 100 HA 0.03 0.22 0.99 -0.75 4.63 5.11 1xlqB1 ASP 100 HB2 0.20 -0.05 0.15 -0.04 2.71 2.97 1xlqB1 ASP 100 HB3 0.14 0.06 -0.04 -0.04 2.70 2.82 1xlqB1 VAL 101 H 0.01 0.76 0.28 -0.55 8.24 8.74 1xlqB1 VAL 101 HA -0.18 0.17 0.86 -0.75 4.13 4.22 1xlqB1 VAL 101 HB -0.01 -0.18 0.11 -0.04 2.12 2.01 1xlqB1 VAL 101 HG13 -0.12 0.04 -0.17 -0.04 0.97 0.67 1xlqB1 VAL 101 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.73 1xlqB1 PRO 102 HA -0.06 0.01 0.41 -0.51 4.44 4.30 1xlqB1 PRO 102 HB2 -0.28 0.12 0.05 -0.04 2.28 2.14 1xlqB1 PRO 102 HB3 -0.23 -0.04 0.12 -0.04 2.02 1.83 1xlqB1 PRO 102 HG2 -1.28 -0.01 -0.13 -0.04 2.03 0.57 1xlqB1 PRO 102 HG3 -1.66 0.01 -0.05 -0.04 2.03 0.29 1xlqB1 PRO 102 HD2 -0.36 0.31 0.24 -0.04 3.68 3.82 1xlqB1 PRO 102 HD3 -0.55 0.12 0.41 -0.04 3.65 3.59 1xlqB1 ASP 103 H -0.09 0.11 0.19 -0.55 8.40 8.06 1xlqB1 ASP 103 HA -1.20 0.07 0.47 -0.75 4.63 3.21 1xlqB1 ASP 103 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 1xlqB1 ASP 103 HB3 -0.03 0.04 0.15 -0.04 2.70 2.81 1xlqB1 ARG 104 H -0.14 0.11 -0.25 -0.55 8.46 7.62 1xlqB1 ARG 104 HA -0.06 0.16 0.71 -0.75 4.34 4.40 1xlqB1 ARG 104 HB2 0.04 -0.08 -0.01 -0.04 1.90 1.81 1xlqB1 ARG 104 HB3 -0.01 0.10 -0.25 -0.04 1.80 1.60 1xlqB1 ARG 104 HG2 0.00 -0.11 -0.10 -0.04 1.67 1.42 1xlqB1 ARG 104 HG3 0.02 -0.06 -0.41 -0.04 1.67 1.18 1xlqB1 ARG 104 HD2 0.04 0.23 -0.36 -0.04 3.22 3.09 1xlqB1 ARG 104 HD3 0.05 -0.01 -0.15 -0.04 3.22 3.07 1xlqB1 GLN 105 H -0.01 0.01 0.16 -0.55 8.47 8.08 1xlqB1 GLN 105 HA -0.11 0.20 0.98 -0.75 4.36 4.67 1xlqB1 GLN 105 HB2 -0.32 -0.01 0.10 -0.04 2.15 1.89 1xlqB1 GLN 105 HB3 -0.40 -0.16 0.13 -0.04 2.02 1.54 1xlqB1 GLN 105 HG2 -0.14 0.11 -0.22 -0.04 2.40 2.11 1xlqB1 GLN 105 HG3 -0.18 -0.09 -0.00 -0.04 2.39 2.08 1xlqB1 GLN 105 HE21 -0.16 0.39 0.08 -0.04 6.97 7.24 1xlqB1 GLN 105 HE22 -0.16 0.33 0.04 -0.04 7.69 7.86 1xlqB1 TRP 106 H 0.12 0.02 0.10 -0.55 7.97 7.67 1xlqB1 TRP 106 HA 0.00 0.21 0.51 -0.75 4.62 4.59 1xlqB1 TRP 106 HB2 0.00 0.01 0.11 -0.04 3.23 3.31 1xlqB1 TRP 106 HB3 0.00 0.08 0.08 -0.04 3.23 3.35 1xlqB1 TRP 106 HD1 0.01 0.03 0.03 -0.04 7.22 7.25 1xlqB1 TRP 106 HE1 0.01 0.05 -0.01 -0.04 10.20 10.21 1xlqB1 TRP 106 HE3 0.00 0.08 0.03 -0.04 7.59 7.66 1xlqB1 TRP 106 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1xlqB1 TRP 106 HZ3 -0.00 0.04 0.00 -0.04 7.13 7.13 1xlqB1 TRP 106 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.12