============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 -7.785 -4.625 4.231 -99.200 -91.000 PHE 6 1.000 -4.799 0.074 0.644 -99.200 -91.000 TYR 31 0.840 5.065 -5.067 1.017 -99.200 -91.000 HIS 46 0.900 -2.976 -4.621 9.807 -99.200 -91.000 TYR 64 0.840 -10.538 1.322 1.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tl5A28 MET 1 HA 0.11 -0.06 0.18 -0.75 4.52 4.00 1tl5A28 MET 1 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1tl5A28 MET 1 HB3 0.04 -0.02 -0.00 -0.04 2.03 2.01 1tl5A28 MET 1 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 1tl5A28 MET 1 HG3 0.02 0.00 0.02 -0.04 2.56 2.56 1tl5A28 MET 1 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 1tl5A28 PRO 2 HA -0.03 -0.08 0.37 -0.51 4.44 4.20 1tl5A28 PRO 2 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 1tl5A28 PRO 2 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 1tl5A28 PRO 2 HG2 -0.07 0.02 0.17 -0.04 2.03 2.10 1tl5A28 PRO 2 HG3 -0.03 -0.01 0.10 -0.04 2.03 2.04 1tl5A28 PRO 2 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 1tl5A28 PRO 2 HD3 -0.02 0.03 0.13 -0.04 3.65 3.75 1tl5A28 LYS 3 H -0.25 0.66 0.01 -0.55 8.42 8.30 1tl5A28 LYS 3 HA -0.20 0.27 0.75 -0.75 4.32 4.39 1tl5A28 LYS 3 HB2 -0.09 -0.08 -0.05 -0.04 1.87 1.61 1tl5A28 LYS 3 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.61 1tl5A28 LYS 3 HG2 -0.05 0.01 -0.22 -0.04 1.46 1.16 1tl5A28 LYS 3 HG3 -0.02 0.07 -0.17 -0.04 1.46 1.29 1tl5A28 LYS 3 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.47 1tl5A28 LYS 3 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 1tl5A28 LYS 3 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.78 1tl5A28 LYS 3 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1tl5A28 HIS 4 H -0.02 0.75 0.45 -0.55 8.41 9.04 1tl5A28 HIS 4 HA -0.02 0.25 1.01 -0.75 4.63 5.11 1tl5A28 HIS 4 HB2 0.30 -0.03 0.11 -0.04 3.26 3.60 1tl5A28 HIS 4 HB3 -0.04 -0.04 0.08 -0.04 3.20 3.16 1tl5A28 HIS 4 HD2 0.05 -0.07 0.07 -0.04 6.97 6.97 1tl5A28 HIS 4 HE1 -0.02 0.28 0.04 -0.04 7.75 8.00 1tl5A28 GLU 5 H -0.25 0.73 0.27 -0.55 8.60 8.80 1tl5A28 GLU 5 HA 0.00 0.17 1.03 -0.75 4.29 4.75 1tl5A28 GLU 5 HB2 -0.20 0.07 -0.00 -0.04 2.09 1.92 1tl5A28 GLU 5 HB3 -0.10 0.04 0.02 -0.04 1.99 1.91 1tl5A28 GLU 5 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 1tl5A28 GLU 5 HG3 -0.07 -0.05 -0.33 -0.04 2.34 1.84 1tl5A28 PHE 6 H 0.17 0.76 0.41 -0.55 8.34 9.13 1tl5A28 PHE 6 HA -0.03 -0.02 1.06 -0.75 4.62 4.88 1tl5A28 PHE 6 HB2 0.04 -0.08 -0.01 -0.04 3.15 3.05 1tl5A28 PHE 6 HB3 0.05 0.13 -0.06 -0.04 3.06 3.13 1tl5A28 PHE 6 HD2 0.12 0.05 -0.28 -0.04 7.28 7.13 1tl5A28 PHE 6 HE2 0.14 0.02 -0.18 -0.04 7.38 7.31 1tl5A28 PHE 6 HZ 0.09 0.02 -0.10 -0.04 7.32 7.29 1tl5A28 SER 7 H 0.07 0.45 0.30 -0.55 8.46 8.73 1tl5A28 SER 7 HA 0.05 0.17 1.08 -0.75 4.49 5.04 1tl5A28 SER 7 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1tl5A28 SER 7 HB3 0.02 -0.07 0.08 -0.04 3.93 3.93 1tl5A28 VAL 8 H 0.04 0.82 0.12 -0.55 8.24 8.67 1tl5A28 VAL 8 HA 0.03 0.14 0.75 -0.75 4.13 4.30 1tl5A28 VAL 8 HB 0.03 -0.04 -0.24 -0.04 2.12 1.82 1tl5A28 VAL 8 HG13 -0.00 -0.02 -0.39 -0.04 0.97 0.52 1tl5A28 VAL 8 HG23 0.05 0.02 -0.41 -0.04 0.95 0.58 1tl5A28 ASP 9 H 0.02 0.73 0.10 -0.55 8.40 8.70 1tl5A28 ASP 9 HA 0.01 0.18 0.67 -0.75 4.63 4.73 1tl5A28 ASP 9 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1tl5A28 ASP 9 HB3 0.01 -0.12 0.20 -0.04 2.70 2.74 1tl5A28 MET 10 H 0.01 0.59 0.09 -0.55 8.47 8.61 1tl5A28 MET 10 HA -0.00 0.00 0.77 -0.75 4.52 4.54 1tl5A28 MET 10 HB2 0.01 0.11 0.17 -0.04 2.15 2.39 1tl5A28 MET 10 HB3 0.00 -0.01 0.00 -0.04 2.03 1.98 1tl5A28 MET 10 HG2 -0.00 -0.08 -0.13 -0.04 2.63 2.38 1tl5A28 MET 10 HG3 -0.01 -0.03 -0.23 -0.04 2.56 2.26 1tl5A28 MET 10 HE3 0.02 0.04 -0.08 -0.04 2.10 2.03 1tl5A28 THR 11 H -0.00 0.43 -0.02 -0.55 8.28 8.14 1tl5A28 THR 11 HA 0.00 0.14 0.55 -0.75 4.39 4.33 1tl5A28 THR 11 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 1tl5A28 THR 11 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 1tl5A28 CYS 12 H -0.00 0.15 0.01 -0.55 8.50 8.11 1tl5A28 CYS 12 HA -0.00 0.23 0.66 -0.75 4.58 4.72 1tl5A28 CYS 12 HB2 -0.00 0.15 -0.05 -0.04 2.97 3.03 1tl5A28 CYS 12 HB3 -0.00 -0.04 0.02 -0.04 2.97 2.90 1tl5A28 GLY 13 H 0.00 0.25 0.10 -0.55 8.43 8.23 1tl5A28 GLY 13 HA2 0.00 0.13 0.41 -0.51 4.01 4.05 1tl5A28 GLY 13 HA3 0.00 0.11 0.34 -0.51 4.01 3.96 1tl5A28 GLY 14 H -0.00 0.13 -0.25 -0.55 8.43 7.76 1tl5A28 GLY 14 HA2 -0.01 0.02 0.31 -0.51 4.01 3.83 1tl5A28 GLY 14 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87 1tl5A28 CYS 15 H -0.01 0.56 -0.56 -0.55 8.50 7.95 1tl5A28 CYS 15 HA -0.02 0.07 0.55 -0.75 4.58 4.43 1tl5A28 CYS 15 HB2 -0.01 0.11 0.14 -0.04 2.97 3.18 1tl5A28 CYS 15 HB3 -0.02 0.03 -0.01 -0.04 2.97 2.93 1tl5A28 ALA 16 H -0.01 0.59 -0.10 -0.55 8.40 8.34 1tl5A28 ALA 16 HA -0.03 0.04 0.41 -0.75 4.34 4.00 1tl5A28 ALA 16 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1tl5A28 GLU 17 H -0.01 0.11 -0.14 -0.55 8.60 8.01 1tl5A28 GLU 17 HA -0.02 0.03 0.47 -0.75 4.29 4.01 1tl5A28 GLU 17 HB2 -0.01 0.11 0.17 -0.04 2.09 2.31 1tl5A28 GLU 17 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1tl5A28 GLU 17 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1tl5A28 GLU 17 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1tl5A28 ALA 18 H -0.03 0.50 -0.26 -0.55 8.40 8.06 1tl5A28 ALA 18 HA -0.04 0.01 0.33 -0.75 4.34 3.89 1tl5A28 ALA 18 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1tl5A28 VAL 19 H -0.08 0.59 -0.12 -0.55 8.24 8.07 1tl5A28 VAL 19 HA -0.15 0.02 0.37 -0.75 4.13 3.62 1tl5A28 VAL 19 HB -0.14 0.07 0.11 -0.04 2.12 2.12 1tl5A28 VAL 19 HG13 -0.24 -0.02 -0.18 -0.04 0.97 0.50 1tl5A28 VAL 19 HG23 -0.08 0.03 -0.07 -0.04 0.95 0.79 1tl5A28 SER 20 H -0.18 0.72 -0.04 -0.55 8.46 8.41 1tl5A28 SER 20 HA -1.04 -0.02 0.30 -0.75 4.49 2.96 1tl5A28 SER 20 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1tl5A28 SER 20 HB3 -0.05 0.03 0.17 -0.04 3.93 4.04 1tl5A28 ARG 21 H -0.10 0.73 -0.16 -0.55 8.46 8.38 1tl5A28 ARG 21 HA -0.01 0.00 0.43 -0.75 4.34 4.01 1tl5A28 ARG 21 HB2 -0.04 0.11 0.12 -0.04 1.90 2.04 1tl5A28 ARG 21 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 1tl5A28 ARG 21 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 1tl5A28 ARG 21 HG3 -0.02 0.06 0.07 -0.04 1.67 1.73 1tl5A28 ARG 21 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 1tl5A28 ARG 21 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1tl5A28 VAL 22 H -0.10 0.65 0.00 -0.55 8.24 8.24 1tl5A28 VAL 22 HA -0.04 0.02 0.37 -0.75 4.13 3.72 1tl5A28 VAL 22 HB -0.07 0.07 0.12 -0.04 2.12 2.21 1tl5A28 VAL 22 HG13 -0.11 0.01 -0.01 -0.04 0.97 0.81 1tl5A28 VAL 22 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 1tl5A28 LEU 23 H -0.21 0.75 -0.09 -0.55 8.37 8.28 1tl5A28 LEU 23 HA -0.03 0.01 0.50 -0.75 4.35 4.07 1tl5A28 LEU 23 HB2 -0.67 0.13 0.03 -0.04 1.64 1.08 1tl5A28 LEU 23 HB3 0.06 -0.03 -0.11 -0.04 1.64 1.53 1tl5A28 LEU 23 HG -0.19 -0.06 -0.12 -0.04 1.64 1.23 1tl5A28 LEU 23 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1tl5A28 LEU 23 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.60 1tl5A28 ASN 24 H -0.03 0.66 -0.10 -0.55 8.53 8.52 1tl5A28 ASN 24 HA 0.18 -0.01 0.35 -0.75 4.76 4.53 1tl5A28 ASN 24 HB2 0.19 -0.06 0.13 -0.04 2.88 3.09 1tl5A28 ASN 24 HB3 0.05 0.10 0.27 -0.04 2.79 3.18 1tl5A28 ASN 24 HD21 0.03 0.13 -0.11 -0.04 7.03 7.03 1tl5A28 ASN 24 HD22 0.03 -0.08 -0.12 -0.04 7.74 7.52 1tl5A28 LYS 25 H 0.01 0.61 -0.25 -0.55 8.42 8.23 1tl5A28 LYS 25 HA 0.01 -0.03 0.35 -0.75 4.32 3.90 1tl5A28 LYS 25 HB2 -0.01 0.15 0.17 -0.04 1.87 2.14 1tl5A28 LYS 25 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 1tl5A28 LYS 25 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1tl5A28 LYS 25 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.32 1tl5A28 LYS 25 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 1tl5A28 LYS 25 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1tl5A28 LYS 25 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 1tl5A28 LYS 25 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.89 1tl5A28 LEU 26 H 0.02 0.36 -0.46 -0.55 8.37 7.75 1tl5A28 LEU 26 HA 0.01 -0.02 0.47 -0.75 4.35 4.05 1tl5A28 LEU 26 HB2 0.03 0.06 0.19 -0.04 1.64 1.88 1tl5A28 LEU 26 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 1tl5A28 LEU 26 HG 0.07 -0.04 -0.03 -0.04 1.64 1.60 1tl5A28 LEU 26 HD13 0.10 -0.04 -0.13 -0.04 0.93 0.81 1tl5A28 LEU 26 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1tl5A28 GLY 27 H 0.06 0.47 -0.26 -0.55 8.43 8.15 1tl5A28 GLY 27 HA2 0.03 0.07 0.21 -0.51 4.01 3.81 1tl5A28 GLY 27 HA3 0.04 -0.03 0.71 -0.51 4.01 4.21 1tl5A28 GLY 28 H 0.06 0.11 0.05 -0.55 8.43 8.11 1tl5A28 GLY 28 HA2 0.03 0.20 0.69 -0.51 4.01 4.43 1tl5A28 GLY 28 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 1tl5A28 VAL 29 H 0.10 0.11 -0.04 -0.55 8.24 7.87 1tl5A28 VAL 29 HA 0.08 0.04 0.48 -0.75 4.13 3.97 1tl5A28 VAL 29 HB 0.19 -0.02 0.02 -0.04 2.12 2.27 1tl5A28 VAL 29 HG13 0.22 0.00 -0.14 -0.04 0.97 1.02 1tl5A28 VAL 29 HG23 0.11 0.00 -0.23 -0.04 0.95 0.79 1tl5A28 LYS 30 H 0.01 0.34 0.25 -0.55 8.42 8.46 1tl5A28 LYS 30 HA -0.25 0.13 0.83 -0.75 4.32 4.28 1tl5A28 LYS 30 HB2 -0.05 0.03 0.18 -0.04 1.87 2.00 1tl5A28 LYS 30 HB3 -0.04 -0.07 0.20 -0.04 1.79 1.85 1tl5A28 LYS 30 HG2 -0.14 0.04 0.06 -0.04 1.46 1.38 1tl5A28 LYS 30 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.33 1tl5A28 LYS 30 HD2 -0.06 -0.09 -0.13 -0.04 1.69 1.38 1tl5A28 LYS 30 HD3 -0.14 0.09 -0.24 -0.04 1.68 1.35 1tl5A28 LYS 30 HE2 -0.22 0.01 0.07 -0.04 2.99 2.81 1tl5A28 LYS 30 HE3 -0.09 -0.06 0.01 -0.04 2.99 2.80 1tl5A28 TYR 31 H -0.73 0.27 0.18 -0.55 8.29 7.46 1tl5A28 TYR 31 HA 0.04 0.19 0.95 -0.75 4.56 4.98 1tl5A28 TYR 31 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.96 1tl5A28 TYR 31 HB3 0.00 0.00 -0.10 -0.04 2.98 2.85 1tl5A28 TYR 31 HD2 0.01 -0.03 -0.28 -0.04 7.15 6.80 1tl5A28 TYR 31 HE2 0.00 0.00 -0.08 -0.04 6.85 6.74 1tl5A28 ASP 32 H 0.17 0.81 0.33 -0.55 8.40 9.17 1tl5A28 ASP 32 HA 0.11 0.07 0.66 -0.75 4.63 4.71 1tl5A28 ASP 32 HB2 0.05 0.01 -0.01 -0.04 2.71 2.72 1tl5A28 ASP 32 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 1tl5A28 ILE 33 H 0.09 0.20 0.14 -0.55 8.25 8.14 1tl5A28 ILE 33 HA 0.07 0.16 0.84 -0.75 4.18 4.49 1tl5A28 ILE 33 HB 0.06 -0.02 0.14 -0.04 1.89 2.02 1tl5A28 ILE 33 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 1tl5A28 ILE 33 HG13 0.09 0.01 -0.24 -0.04 1.21 1.02 1tl5A28 ILE 33 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 1tl5A28 ILE 33 HD13 0.19 0.00 -0.05 -0.04 0.88 0.98 1tl5A28 ASP 34 H 0.04 0.78 0.31 -0.55 8.40 8.98 1tl5A28 ASP 34 HA 0.03 0.11 0.83 -0.75 4.63 4.84 1tl5A28 ASP 34 HB2 0.03 0.05 -0.03 -0.04 2.71 2.72 1tl5A28 ASP 34 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1tl5A28 LEU 35 H 0.02 0.23 0.17 -0.55 8.37 8.24 1tl5A28 LEU 35 HA 0.01 0.08 0.26 -0.75 4.35 3.94 1tl5A28 LEU 35 HB2 0.01 0.01 0.19 -0.04 1.64 1.82 1tl5A28 LEU 35 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1tl5A28 LEU 35 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1tl5A28 LEU 35 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1tl5A28 LEU 35 HD23 0.02 0.00 -0.07 -0.04 0.89 0.81 1tl5A28 PRO 36 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1tl5A28 PRO 36 HB2 0.01 0.07 -0.02 -0.04 2.28 2.29 1tl5A28 PRO 36 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1tl5A28 PRO 36 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1tl5A28 PRO 36 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1tl5A28 PRO 36 HD2 0.01 -0.04 0.16 -0.04 3.68 3.78 1tl5A28 PRO 36 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1tl5A28 ASN 37 H 0.01 0.00 -0.31 -0.55 8.53 7.69 1tl5A28 ASN 37 HA 0.01 0.12 0.40 -0.75 4.76 4.53 1tl5A28 ASN 37 HB2 0.01 -0.05 -0.02 -0.04 2.88 2.78 1tl5A28 ASN 37 HB3 0.01 0.04 -0.00 -0.04 2.79 2.79 1tl5A28 ASN 37 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1tl5A28 ASN 37 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 1tl5A28 LYS 38 H 0.02 0.38 -0.14 -0.55 8.42 8.12 1tl5A28 LYS 38 HA 0.02 0.01 0.44 -0.75 4.32 4.04 1tl5A28 LYS 38 HB2 0.01 0.11 -0.02 -0.04 1.87 1.94 1tl5A28 LYS 38 HB3 0.01 0.02 0.25 -0.04 1.79 2.03 1tl5A28 LYS 38 HG2 0.01 0.00 0.13 -0.04 1.46 1.56 1tl5A28 LYS 38 HG3 0.01 0.15 -0.23 -0.04 1.46 1.34 1tl5A28 LYS 38 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1tl5A28 LYS 38 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1tl5A28 LYS 38 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 1tl5A28 LYS 38 HE3 0.01 -0.17 0.09 -0.04 2.99 2.88 1tl5A28 LYS 39 H 0.03 0.36 0.21 -0.55 8.42 8.47 1tl5A28 LYS 39 HA 0.06 0.12 0.89 -0.75 4.32 4.63 1tl5A28 LYS 39 HB2 0.03 -0.14 -0.06 -0.04 1.87 1.66 1tl5A28 LYS 39 HB3 0.05 0.11 0.06 -0.04 1.79 1.97 1tl5A28 LYS 39 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 1tl5A28 LYS 39 HG3 0.01 0.11 -0.47 -0.04 1.46 1.07 1tl5A28 LYS 39 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1tl5A28 LYS 39 HD3 0.00 -0.08 -0.10 -0.04 1.68 1.46 1tl5A28 LYS 39 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 1tl5A28 LYS 39 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.84 1tl5A28 VAL 40 H 0.14 0.88 0.39 -0.55 8.24 9.10 1tl5A28 VAL 40 HA 0.09 0.12 0.86 -0.75 4.13 4.44 1tl5A28 VAL 40 HB 0.10 0.01 -0.00 -0.04 2.12 2.19 1tl5A28 VAL 40 HG13 0.07 0.01 -0.22 -0.04 0.97 0.78 1tl5A28 VAL 40 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 1tl5A28 CYS 41 H 0.13 0.77 0.41 -0.55 8.50 9.26 1tl5A28 CYS 41 HA 0.22 0.25 0.94 -0.75 4.58 5.23 1tl5A28 CYS 41 HB2 0.06 0.03 0.07 -0.04 2.97 3.09 1tl5A28 CYS 41 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.94 1tl5A28 ILE 42 H 0.23 0.77 0.37 -0.55 8.25 9.07 1tl5A28 ILE 42 HA 0.15 0.17 1.00 -0.75 4.18 4.74 1tl5A28 ILE 42 HB 0.39 -0.01 0.05 -0.04 1.89 2.27 1tl5A28 ILE 42 HG12 0.17 0.03 -0.26 -0.04 1.49 1.38 1tl5A28 ILE 42 HG13 0.33 -0.04 -0.50 -0.04 1.21 0.95 1tl5A28 ILE 42 HG23 0.13 0.00 -0.22 -0.04 0.93 0.80 1tl5A28 ILE 42 HD13 -0.20 -0.01 -0.17 -0.04 0.88 0.45 1tl5A28 GLU 43 H 0.06 0.81 0.26 -0.55 8.60 9.18 1tl5A28 GLU 43 HA -0.01 0.22 0.80 -0.75 4.29 4.55 1tl5A28 GLU 43 HB2 -0.00 -0.05 -0.04 -0.04 2.09 1.96 1tl5A28 GLU 43 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.11 1tl5A28 GLU 43 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1tl5A28 GLU 43 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.23 1tl5A28 SER 44 H 0.01 0.84 0.20 -0.55 8.46 8.97 1tl5A28 SER 44 HA -0.00 -0.03 0.06 -0.75 4.49 3.76 1tl5A28 SER 44 HB2 -0.03 0.05 0.34 -0.04 3.95 4.26 1tl5A28 SER 44 HB3 -0.38 -0.01 0.09 -0.04 3.93 3.58 1tl5A28 GLU 45 H 0.02 0.08 0.05 -0.55 8.60 8.21 1tl5A28 GLU 45 HA 0.09 0.46 0.59 -0.75 4.29 4.67 1tl5A28 GLU 45 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 1tl5A28 GLU 45 HB3 0.04 -0.03 0.17 -0.04 1.99 2.13 1tl5A28 GLU 45 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.28 1tl5A28 GLU 45 HG3 0.06 0.09 -0.20 -0.04 2.34 2.24 1tl5A28 HIS 46 H 0.04 0.83 0.18 -0.55 8.41 8.91 1tl5A28 HIS 46 HA 0.03 0.08 0.34 -0.75 4.63 4.33 1tl5A28 HIS 46 HB2 0.02 -0.11 0.15 -0.04 3.26 3.28 1tl5A28 HIS 46 HB3 0.03 0.04 -0.06 -0.04 3.20 3.17 1tl5A28 HIS 46 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.83 1tl5A28 HIS 46 HE1 0.01 -0.09 -0.14 -0.04 7.75 7.48 1tl5A28 SER 47 H 0.14 0.11 0.11 -0.55 8.46 8.27 1tl5A28 SER 47 HA 0.04 0.07 0.35 -0.75 4.49 4.20 1tl5A28 SER 47 HB2 0.02 0.09 0.13 -0.04 3.95 4.16 1tl5A28 SER 47 HB3 0.03 -0.02 0.08 -0.04 3.93 3.97 1tl5A28 MET 48 H -0.07 0.16 0.23 -0.55 8.47 8.23 1tl5A28 MET 48 HA -0.34 0.21 0.45 -0.75 4.52 4.08 1tl5A28 MET 48 HB2 -0.18 -0.08 0.17 -0.04 2.15 2.03 1tl5A28 MET 48 HB3 -0.31 0.02 0.06 -0.04 2.03 1.76 1tl5A28 MET 48 HG2 -0.58 0.14 0.08 -0.04 2.63 2.23 1tl5A28 MET 48 HG3 -0.14 -0.02 0.17 -0.04 2.56 2.52 1tl5A28 MET 48 HE3 -0.43 0.00 0.00 -0.04 2.10 1.64 1tl5A28 ASP 49 H -0.05 0.12 -0.04 -0.55 8.40 7.88 1tl5A28 ASP 49 HA -0.02 0.04 0.27 -0.75 4.63 4.16 1tl5A28 ASP 49 HB2 -0.05 0.02 0.09 -0.04 2.71 2.73 1tl5A28 ASP 49 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 1tl5A28 THR 50 H 0.03 0.15 -0.71 -0.55 8.28 7.20 1tl5A28 THR 50 HA -0.01 0.08 0.54 -0.75 4.39 4.24 1tl5A28 THR 50 HB 0.06 0.24 0.04 -0.04 4.32 4.62 1tl5A28 THR 50 HG23 -0.19 0.01 -0.06 -0.04 1.22 0.94 1tl5A28 LEU 51 H 0.10 0.42 -0.16 -0.55 8.37 8.18 1tl5A28 LEU 51 HA 0.06 0.07 0.41 -0.75 4.35 4.12 1tl5A28 LEU 51 HB2 0.06 0.08 0.16 -0.04 1.64 1.89 1tl5A28 LEU 51 HB3 -0.10 -0.05 -0.04 -0.04 1.64 1.41 1tl5A28 LEU 51 HG 0.07 0.09 0.05 -0.04 1.64 1.81 1tl5A28 LEU 51 HD13 0.08 0.00 -0.03 -0.04 0.93 0.95 1tl5A28 LEU 51 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1tl5A28 LEU 52 H 0.02 0.40 -0.04 -0.55 8.37 8.21 1tl5A28 LEU 52 HA -0.04 0.01 0.27 -0.75 4.35 3.84 1tl5A28 LEU 52 HB2 0.02 -0.05 0.09 -0.04 1.64 1.66 1tl5A28 LEU 52 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1tl5A28 LEU 52 HG 0.26 0.02 -0.04 -0.04 1.64 1.84 1tl5A28 LEU 52 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1tl5A28 LEU 52 HD23 0.23 -0.00 -0.09 -0.04 0.89 1.00 1tl5A28 ALA 53 H -0.00 0.59 -0.08 -0.55 8.40 8.36 1tl5A28 ALA 53 HA -0.01 -0.05 0.33 -0.75 4.34 3.86 1tl5A28 ALA 53 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1tl5A28 THR 54 H -0.02 0.41 -0.49 -0.55 8.28 7.64 1tl5A28 THR 54 HA -0.02 0.03 0.64 -0.75 4.39 4.29 1tl5A28 THR 54 HB -0.02 0.07 0.21 -0.04 4.32 4.54 1tl5A28 THR 54 HG23 -0.02 -0.04 -0.11 -0.04 1.22 1.00 1tl5A28 LEU 55 H -0.07 0.71 0.13 -0.55 8.37 8.60 1tl5A28 LEU 55 HA -0.08 0.01 0.13 -0.75 4.35 3.66 1tl5A28 LEU 55 HB2 -0.15 -0.07 -0.01 -0.04 1.64 1.36 1tl5A28 LEU 55 HB3 -0.15 0.03 0.02 -0.04 1.64 1.50 1tl5A28 LEU 55 HG -0.12 0.12 0.09 -0.04 1.64 1.69 1tl5A28 LEU 55 HD13 -0.13 -0.01 -0.28 -0.04 0.93 0.47 1tl5A28 LEU 55 HD23 -0.47 -0.02 -0.22 -0.04 0.89 0.13 1tl5A28 LYS 56 H -0.04 0.73 -0.05 -0.55 8.42 8.51 1tl5A28 LYS 56 HA -0.01 -0.04 0.38 -0.75 4.32 3.89 1tl5A28 LYS 56 HB2 -0.01 0.19 -0.07 -0.04 1.87 1.94 1tl5A28 LYS 56 HB3 -0.01 -0.04 -0.12 -0.04 1.79 1.59 1tl5A28 LYS 56 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1tl5A28 LYS 56 HG3 0.00 -0.05 -0.19 -0.04 1.46 1.18 1tl5A28 LYS 56 HD2 -0.00 0.06 -0.14 -0.04 1.69 1.57 1tl5A28 LYS 56 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1tl5A28 LYS 56 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1tl5A28 LYS 56 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 1tl5A28 LYS 57 H -0.03 0.51 -0.47 -0.55 8.42 7.88 1tl5A28 LYS 57 HA -0.01 -0.02 0.23 -0.75 4.32 3.76 1tl5A28 LYS 57 HB2 -0.03 0.14 0.08 -0.04 1.87 2.03 1tl5A28 LYS 57 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1tl5A28 LYS 57 HG2 -0.01 -0.12 0.06 -0.04 1.46 1.34 1tl5A28 LYS 57 HG3 -0.02 0.34 0.17 -0.04 1.46 1.92 1tl5A28 LYS 57 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1tl5A28 LYS 57 HD3 -0.01 -0.10 0.04 -0.04 1.68 1.57 1tl5A28 LYS 57 HE2 -0.02 0.02 0.11 -0.04 2.99 3.06 1tl5A28 LYS 57 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.86 1tl5A28 THR 58 H -0.03 0.61 -0.37 -0.55 8.28 7.93 1tl5A28 THR 58 HA -0.03 0.01 0.49 -0.75 4.39 4.11 1tl5A28 THR 58 HB -0.03 -0.11 -0.02 -0.04 4.32 4.13 1tl5A28 THR 58 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.11 1tl5A28 GLY 59 H -0.02 0.58 -0.09 -0.55 8.43 8.36 1tl5A28 GLY 59 HA2 -0.01 0.06 0.32 -0.51 4.01 3.88 1tl5A28 GLY 59 HA3 -0.01 0.05 0.41 -0.51 4.01 3.96 1tl5A28 LYS 60 H -0.01 0.05 -0.13 -0.55 8.42 7.77 1tl5A28 LYS 60 HA -0.00 0.15 0.74 -0.75 4.32 4.45 1tl5A28 LYS 60 HB2 -0.02 -0.01 -0.07 -0.04 1.87 1.73 1tl5A28 LYS 60 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.67 1tl5A28 LYS 60 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1tl5A28 LYS 60 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1tl5A28 LYS 60 HD2 -0.01 0.13 -0.54 -0.04 1.69 1.23 1tl5A28 LYS 60 HD3 -0.02 -0.04 -0.49 -0.04 1.68 1.09 1tl5A28 LYS 60 HE2 -0.02 -0.09 -0.04 -0.04 2.99 2.80 1tl5A28 LYS 60 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1tl5A28 THR 61 H 0.00 0.16 0.09 -0.55 8.28 7.98 1tl5A28 THR 61 HA 0.01 0.17 0.45 -0.75 4.39 4.27 1tl5A28 THR 61 HB 0.01 -0.09 0.27 -0.04 4.32 4.47 1tl5A28 THR 61 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 1tl5A28 VAL 62 H 0.02 0.72 0.06 -0.55 8.24 8.50 1tl5A28 VAL 62 HA 0.05 0.27 0.94 -0.75 4.13 4.63 1tl5A28 VAL 62 HB 0.00 -0.09 -0.07 -0.04 2.12 1.92 1tl5A28 VAL 62 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.83 1tl5A28 VAL 62 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1tl5A28 SER 63 H 0.12 0.77 0.31 -0.55 8.46 9.11 1tl5A28 SER 63 HA 0.15 0.06 0.46 -0.75 4.49 4.41 1tl5A28 SER 63 HB2 0.05 -0.02 -0.06 -0.04 3.95 3.89 1tl5A28 SER 63 HB3 0.07 0.01 0.08 -0.04 3.93 4.05 1tl5A28 TYR 64 H 0.24 0.15 0.17 -0.55 8.29 8.30 1tl5A28 TYR 64 HA -0.09 0.15 0.75 -0.75 4.56 4.62 1tl5A28 TYR 64 HB2 0.15 -0.00 0.05 -0.04 3.06 3.22 1tl5A28 TYR 64 HB3 0.05 -0.03 0.17 -0.04 2.98 3.14 1tl5A28 TYR 64 HD2 -0.40 0.04 0.00 -0.04 7.15 6.75 1tl5A28 TYR 64 HE2 -0.08 0.11 -0.05 -0.04 6.85 6.78 1tl5A28 LEU 65 H -0.69 0.74 0.31 -0.55 8.37 8.19 1tl5A28 LEU 65 HA -0.72 0.04 0.44 -0.75 4.35 3.35 1tl5A28 LEU 65 HB2 -0.21 -0.01 0.07 -0.04 1.64 1.45 1tl5A28 LEU 65 HB3 -0.21 0.08 0.11 -0.04 1.64 1.57 1tl5A28 LEU 65 HG -0.10 0.02 -0.06 -0.04 1.64 1.47 1tl5A28 LEU 65 HD13 -0.06 0.04 -0.32 -0.04 0.93 0.54 1tl5A28 LEU 65 HD23 -0.12 0.03 -0.20 -0.04 0.89 0.55 1tl5A28 GLY 66 H -1.22 0.10 0.03 -0.55 8.43 6.79 1tl5A28 GLY 66 HA2 -0.15 0.00 0.32 -0.51 4.01 3.66 1tl5A28 GLY 66 HA3 -0.19 0.17 0.76 -0.51 4.01 4.24 1tl5A28 LEU 67 H 0.02 0.30 0.21 -0.55 8.37 8.35 1tl5A28 LEU 67 HA 0.11 0.30 0.95 -0.75 4.35 4.95 1tl5A28 LEU 67 HB2 0.30 -0.01 0.02 -0.04 1.64 1.91 1tl5A28 LEU 67 HB3 0.17 -0.08 0.11 -0.04 1.64 1.80 1tl5A28 LEU 67 HG 0.06 -0.02 -0.25 -0.04 1.64 1.40 1tl5A28 LEU 67 HD13 0.16 0.04 0.01 -0.04 0.93 1.09 1tl5A28 LEU 67 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.89 1tl5A28 GLU 68 H -0.14 0.90 0.19 -0.55 8.60 9.02 1tl5A28 GLU 68 HA -0.03 0.13 0.50 -0.75 4.29 4.14 1tl5A28 GLU 68 HB2 -0.05 0.01 -0.22 -0.04 2.09 1.79 1tl5A28 GLU 68 HB3 -0.09 -0.02 0.03 -0.04 1.99 1.87 1tl5A28 GLU 68 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 1tl5A28 GLU 68 HG3 -0.03 0.02 0.05 -0.04 2.34 2.33