============================================================================= 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 -8.460 -4.973 4.209 -99.200 -91.000 PHE 6 1.000 -4.894 0.093 0.935 -99.200 -91.000 TYR 31 0.840 5.462 -5.701 0.767 -99.200 -91.000 HIS 46 0.900 -2.909 -4.741 9.233 -99.200 -91.000 TYR 64 0.840 -10.300 0.580 1.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tl5A20 MET 1 HA 0.01 -0.17 0.19 -0.75 4.52 3.80 1tl5A20 MET 1 HB2 0.26 -0.07 0.08 -0.04 2.15 2.38 1tl5A20 MET 1 HB3 0.08 -0.07 0.08 -0.04 2.03 2.09 1tl5A20 MET 1 HG2 0.07 -0.04 -0.04 -0.04 2.63 2.57 1tl5A20 MET 1 HG3 0.15 0.09 -0.04 -0.04 2.56 2.72 1tl5A20 MET 1 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 1tl5A20 PRO 2 HA -0.09 0.08 0.63 -0.51 4.44 4.55 1tl5A20 PRO 2 HB2 -0.01 0.08 0.23 -0.04 2.28 2.54 1tl5A20 PRO 2 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1tl5A20 PRO 2 HG2 0.09 0.02 0.02 -0.04 2.03 2.12 1tl5A20 PRO 2 HG3 0.05 -0.03 0.06 -0.04 2.03 2.07 1tl5A20 PRO 2 HD2 0.19 0.09 0.10 -0.04 3.68 4.02 1tl5A20 PRO 2 HD3 0.05 0.06 0.10 -0.04 3.65 3.82 1tl5A20 LYS 3 H -0.04 0.61 0.17 -0.55 8.42 8.61 1tl5A20 LYS 3 HA -0.13 0.23 0.29 -0.75 4.32 3.96 1tl5A20 LYS 3 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1tl5A20 LYS 3 HB3 0.02 -0.12 0.06 -0.04 1.79 1.71 1tl5A20 LYS 3 HG2 0.04 0.03 -0.11 -0.04 1.46 1.37 1tl5A20 LYS 3 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.29 1tl5A20 LYS 3 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1tl5A20 LYS 3 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.58 1tl5A20 LYS 3 HE2 0.02 -0.04 -0.27 -0.04 2.99 2.66 1tl5A20 LYS 3 HE3 0.03 -0.00 -0.19 -0.04 2.99 2.78 1tl5A20 HIS 4 H 0.05 0.74 0.44 -0.55 8.41 9.10 1tl5A20 HIS 4 HA 0.09 0.20 0.98 -0.75 4.63 5.14 1tl5A20 HIS 4 HB2 0.36 -0.02 0.14 -0.04 3.26 3.70 1tl5A20 HIS 4 HB3 0.15 -0.07 0.10 -0.04 3.20 3.34 1tl5A20 HIS 4 HD2 0.22 -0.06 -0.10 -0.04 6.97 6.99 1tl5A20 HIS 4 HE1 0.04 -0.16 -0.15 -0.04 7.75 7.44 1tl5A20 GLU 5 H -0.18 0.64 0.21 -0.55 8.60 8.72 1tl5A20 GLU 5 HA 0.02 0.19 0.94 -0.75 4.29 4.69 1tl5A20 GLU 5 HB2 -0.26 0.02 -0.21 -0.04 2.09 1.60 1tl5A20 GLU 5 HB3 -0.13 0.06 -0.04 -0.04 1.99 1.84 1tl5A20 GLU 5 HG2 0.01 0.00 -0.12 -0.04 2.34 2.18 1tl5A20 GLU 5 HG3 -0.03 -0.06 -0.32 -0.04 2.34 1.89 1tl5A20 PHE 6 H 0.18 0.78 0.42 -0.55 8.34 9.16 1tl5A20 PHE 6 HA -0.01 0.08 0.96 -0.75 4.62 4.90 1tl5A20 PHE 6 HB2 0.05 -0.07 -0.06 -0.04 3.15 3.03 1tl5A20 PHE 6 HB3 0.06 0.06 -0.16 -0.04 3.06 2.98 1tl5A20 PHE 6 HD2 0.14 0.03 -0.30 -0.04 7.28 7.11 1tl5A20 PHE 6 HE2 0.18 0.03 -0.16 -0.04 7.38 7.39 1tl5A20 PHE 6 HZ 0.21 0.00 -0.08 -0.04 7.32 7.41 1tl5A20 SER 7 H 0.09 0.68 0.39 -0.55 8.46 9.07 1tl5A20 SER 7 HA 0.05 0.17 1.06 -0.75 4.49 5.01 1tl5A20 SER 7 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 1tl5A20 SER 7 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 1tl5A20 VAL 8 H 0.04 0.83 0.35 -0.55 8.24 8.90 1tl5A20 VAL 8 HA 0.04 0.05 0.71 -0.75 4.13 4.17 1tl5A20 VAL 8 HB 0.02 0.03 -0.16 -0.04 2.12 1.98 1tl5A20 VAL 8 HG13 0.00 -0.04 -0.22 -0.04 0.97 0.67 1tl5A20 VAL 8 HG23 0.04 0.00 -0.40 -0.04 0.95 0.55 1tl5A20 ASP 9 H 0.01 0.11 -0.16 -0.55 8.40 7.82 1tl5A20 ASP 9 HA 0.01 0.21 0.72 -0.75 4.63 4.82 1tl5A20 ASP 9 HB2 0.01 0.15 -0.03 -0.04 2.71 2.80 1tl5A20 ASP 9 HB3 0.01 -0.14 0.03 -0.04 2.70 2.56 1tl5A20 MET 10 H 0.00 0.35 -0.16 -0.55 8.47 8.12 1tl5A20 MET 10 HA -0.00 0.14 0.80 -0.75 4.52 4.70 1tl5A20 MET 10 HB2 -0.00 0.05 -0.07 -0.04 2.15 2.08 1tl5A20 MET 10 HB3 -0.01 -0.12 -0.01 -0.04 2.03 1.85 1tl5A20 MET 10 HG2 -0.00 -0.08 -0.54 -0.04 2.63 1.97 1tl5A20 MET 10 HG3 -0.01 0.01 -0.15 -0.04 2.56 2.37 1tl5A20 MET 10 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.96 1tl5A20 THR 11 H -0.00 0.14 0.02 -0.55 8.28 7.89 1tl5A20 THR 11 HA -0.00 0.19 0.61 -0.75 4.39 4.43 1tl5A20 THR 11 HB -0.00 -0.01 0.11 -0.04 4.32 4.37 1tl5A20 THR 11 HG23 0.00 0.01 0.07 -0.04 1.22 1.25 1tl5A20 CYS 12 H -0.00 0.27 0.06 -0.55 8.50 8.27 1tl5A20 CYS 12 HA -0.00 0.19 0.50 -0.75 4.58 4.51 1tl5A20 CYS 12 HB2 -0.00 0.19 -0.02 -0.04 2.97 3.09 1tl5A20 CYS 12 HB3 -0.01 -0.05 -0.01 -0.04 2.97 2.87 1tl5A20 GLY 13 H -0.00 0.25 0.12 -0.55 8.43 8.26 1tl5A20 GLY 13 HA2 -0.00 0.12 0.47 -0.51 4.01 4.09 1tl5A20 GLY 13 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 1tl5A20 GLY 14 H -0.01 0.13 -0.16 -0.55 8.43 7.85 1tl5A20 GLY 14 HA2 -0.01 0.05 0.34 -0.51 4.01 3.87 1tl5A20 GLY 14 HA3 -0.01 0.13 0.26 -0.51 4.01 3.87 1tl5A20 CYS 15 H -0.01 0.49 -0.77 -0.55 8.50 7.66 1tl5A20 CYS 15 HA -0.02 0.07 0.49 -0.75 4.58 4.36 1tl5A20 CYS 15 HB2 -0.02 -0.00 0.03 -0.04 2.97 2.94 1tl5A20 CYS 15 HB3 -0.01 -0.10 0.11 -0.04 2.97 2.93 1tl5A20 ALA 16 H -0.02 0.57 -0.11 -0.55 8.40 8.29 1tl5A20 ALA 16 HA -0.05 0.05 0.39 -0.75 4.34 3.98 1tl5A20 ALA 16 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1tl5A20 GLU 17 H -0.03 0.11 -0.15 -0.55 8.60 7.98 1tl5A20 GLU 17 HA -0.05 0.04 0.42 -0.75 4.29 3.95 1tl5A20 GLU 17 HB2 -0.02 0.11 0.16 -0.04 2.09 2.29 1tl5A20 GLU 17 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 1tl5A20 GLU 17 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1tl5A20 GLU 17 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1tl5A20 ALA 18 H -0.04 0.49 -0.27 -0.55 8.40 8.04 1tl5A20 ALA 18 HA -0.04 0.02 0.28 -0.75 4.34 3.85 1tl5A20 ALA 18 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1tl5A20 VAL 19 H -0.08 0.61 -0.10 -0.55 8.24 8.12 1tl5A20 VAL 19 HA -0.11 0.03 0.37 -0.75 4.13 3.67 1tl5A20 VAL 19 HB -0.13 0.04 0.09 -0.04 2.12 2.08 1tl5A20 VAL 19 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.59 1tl5A20 VAL 19 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 1tl5A20 SER 20 H -0.21 0.69 -0.05 -0.55 8.46 8.34 1tl5A20 SER 20 HA -0.99 -0.03 0.26 -0.75 4.49 2.97 1tl5A20 SER 20 HB2 -0.17 0.01 0.10 -0.04 3.95 3.85 1tl5A20 SER 20 HB3 -0.30 -0.03 0.01 -0.04 3.93 3.56 1tl5A20 ARG 21 H -0.12 0.72 -0.19 -0.55 8.46 8.32 1tl5A20 ARG 21 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 1tl5A20 ARG 21 HB2 -0.05 0.13 0.11 -0.04 1.90 2.05 1tl5A20 ARG 21 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1tl5A20 ARG 21 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 1tl5A20 ARG 21 HG3 -0.04 0.04 0.08 -0.04 1.67 1.71 1tl5A20 ARG 21 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 1tl5A20 ARG 21 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1tl5A20 VAL 22 H -0.08 0.55 -0.02 -0.55 8.24 8.15 1tl5A20 VAL 22 HA -0.03 0.03 0.34 -0.75 4.13 3.71 1tl5A20 VAL 22 HB -0.05 0.05 0.11 -0.04 2.12 2.19 1tl5A20 VAL 22 HG13 -0.08 0.02 0.01 -0.04 0.97 0.87 1tl5A20 VAL 22 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1tl5A20 LEU 23 H -0.11 0.70 -0.14 -0.55 8.37 8.27 1tl5A20 LEU 23 HA -0.01 0.01 0.47 -0.75 4.35 4.07 1tl5A20 LEU 23 HB2 -0.20 0.13 0.02 -0.04 1.64 1.54 1tl5A20 LEU 23 HB3 0.17 -0.04 -0.11 -0.04 1.64 1.61 1tl5A20 LEU 23 HG -0.06 -0.05 -0.12 -0.04 1.64 1.37 1tl5A20 LEU 23 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.76 1tl5A20 LEU 23 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.66 1tl5A20 ASN 24 H 0.03 0.71 -0.08 -0.55 8.53 8.64 1tl5A20 ASN 24 HA 0.19 -0.06 0.34 -0.75 4.76 4.47 1tl5A20 ASN 24 HB2 0.26 -0.06 0.11 -0.04 2.88 3.14 1tl5A20 ASN 24 HB3 0.07 0.12 0.25 -0.04 2.79 3.19 1tl5A20 ASN 24 HD21 0.03 0.12 -0.14 -0.04 7.03 7.01 1tl5A20 ASN 24 HD22 0.03 -0.07 -0.14 -0.04 7.74 7.53 1tl5A20 LYS 25 H 0.02 0.64 -0.28 -0.55 8.42 8.24 1tl5A20 LYS 25 HA 0.02 -0.03 0.27 -0.75 4.32 3.82 1tl5A20 LYS 25 HB2 -0.01 0.16 0.14 -0.04 1.87 2.12 1tl5A20 LYS 25 HB3 -0.00 -0.05 -0.07 -0.04 1.79 1.63 1tl5A20 LYS 25 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1tl5A20 LYS 25 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.30 1tl5A20 LYS 25 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 1tl5A20 LYS 25 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1tl5A20 LYS 25 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 1tl5A20 LYS 25 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1tl5A20 LEU 26 H 0.02 0.36 -0.49 -0.55 8.37 7.71 1tl5A20 LEU 26 HA -0.00 -0.01 0.52 -0.75 4.35 4.10 1tl5A20 LEU 26 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1tl5A20 LEU 26 HB3 0.04 0.08 0.09 -0.04 1.64 1.81 1tl5A20 LEU 26 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 1tl5A20 LEU 26 HD13 0.00 -0.04 -0.19 -0.04 0.93 0.67 1tl5A20 LEU 26 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.83 1tl5A20 GLY 27 H 0.05 0.52 -0.25 -0.55 8.43 8.20 1tl5A20 GLY 27 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1tl5A20 GLY 27 HA3 0.05 -0.07 0.42 -0.51 4.01 3.90 1tl5A20 GLY 28 H 0.06 0.09 0.01 -0.55 8.43 8.03 1tl5A20 GLY 28 HA2 0.01 0.15 0.54 -0.51 4.01 4.21 1tl5A20 GLY 28 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1tl5A20 VAL 29 H 0.08 0.16 0.02 -0.55 8.24 7.95 1tl5A20 VAL 29 HA 0.03 0.05 0.46 -0.75 4.13 3.91 1tl5A20 VAL 29 HB 0.20 -0.02 0.01 -0.04 2.12 2.26 1tl5A20 VAL 29 HG13 0.21 0.00 -0.26 -0.04 0.97 0.89 1tl5A20 VAL 29 HG23 0.18 0.03 -0.20 -0.04 0.95 0.91 1tl5A20 LYS 30 H -0.04 0.46 0.31 -0.55 8.42 8.60 1tl5A20 LYS 30 HA -0.23 0.10 0.85 -0.75 4.32 4.28 1tl5A20 LYS 30 HB2 -0.08 0.01 0.21 -0.04 1.87 1.97 1tl5A20 LYS 30 HB3 -0.05 -0.04 0.25 -0.04 1.79 1.91 1tl5A20 LYS 30 HG2 -0.13 0.01 0.08 -0.04 1.46 1.38 1tl5A20 LYS 30 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1tl5A20 LYS 30 HD2 -0.03 -0.08 -0.16 -0.04 1.69 1.38 1tl5A20 LYS 30 HD3 -0.07 0.13 -0.30 -0.04 1.68 1.40 1tl5A20 LYS 30 HE2 -0.12 -0.01 0.05 -0.04 2.99 2.87 1tl5A20 LYS 30 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.82 1tl5A20 TYR 31 H -0.48 0.24 0.17 -0.55 8.29 7.66 1tl5A20 TYR 31 HA 0.04 0.18 0.90 -0.75 4.56 4.91 1tl5A20 TYR 31 HB2 0.01 -0.02 -0.08 -0.04 3.06 2.93 1tl5A20 TYR 31 HB3 0.01 0.00 -0.10 -0.04 2.98 2.84 1tl5A20 TYR 31 HD2 0.01 -0.03 -0.24 -0.04 7.15 6.85 1tl5A20 TYR 31 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.80 1tl5A20 ASP 32 H 0.17 0.70 0.38 -0.55 8.40 9.10 1tl5A20 ASP 32 HA 0.16 0.07 0.44 -0.75 4.63 4.55 1tl5A20 ASP 32 HB2 0.08 0.06 0.09 -0.04 2.71 2.89 1tl5A20 ASP 32 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.66 1tl5A20 ILE 33 H 0.08 0.22 0.04 -0.55 8.25 8.04 1tl5A20 ILE 33 HA 0.04 0.21 0.96 -0.75 4.18 4.64 1tl5A20 ILE 33 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1tl5A20 ILE 33 HG12 -0.12 0.00 -0.10 -0.04 1.49 1.24 1tl5A20 ILE 33 HG13 -0.02 0.11 -0.36 -0.04 1.21 0.90 1tl5A20 ILE 33 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1tl5A20 ILE 33 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.52 1tl5A20 ASP 34 H 0.04 0.73 0.20 -0.55 8.40 8.82 1tl5A20 ASP 34 HA 0.02 0.05 0.71 -0.75 4.63 4.66 1tl5A20 ASP 34 HB2 0.03 0.04 0.03 -0.04 2.71 2.77 1tl5A20 ASP 34 HB3 0.03 -0.00 0.18 -0.04 2.70 2.86 1tl5A20 LEU 35 H 0.01 0.24 0.21 -0.55 8.37 8.29 1tl5A20 LEU 35 HA 0.01 0.10 0.42 -0.75 4.35 4.12 1tl5A20 LEU 35 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 1tl5A20 LEU 35 HB3 0.01 0.03 0.17 -0.04 1.64 1.80 1tl5A20 LEU 35 HG 0.00 0.04 -0.23 -0.04 1.64 1.42 1tl5A20 LEU 35 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1tl5A20 LEU 35 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1tl5A20 PRO 36 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1tl5A20 PRO 36 HB2 0.01 0.08 -0.02 -0.04 2.28 2.30 1tl5A20 PRO 36 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1tl5A20 PRO 36 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1tl5A20 PRO 36 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1tl5A20 PRO 36 HD2 0.01 -0.05 0.20 -0.04 3.68 3.80 1tl5A20 PRO 36 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1tl5A20 ASN 37 H 0.01 0.00 -0.30 -0.55 8.53 7.70 1tl5A20 ASN 37 HA 0.01 0.16 0.50 -0.75 4.76 4.68 1tl5A20 ASN 37 HB2 0.01 -0.05 -0.05 -0.04 2.88 2.75 1tl5A20 ASN 37 HB3 0.01 0.06 0.04 -0.04 2.79 2.85 1tl5A20 ASN 37 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.94 1tl5A20 ASN 37 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1tl5A20 LYS 38 H 0.01 0.06 -0.43 -0.55 8.42 7.51 1tl5A20 LYS 38 HA 0.01 0.05 0.37 -0.75 4.32 4.00 1tl5A20 LYS 38 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 1tl5A20 LYS 38 HB3 0.01 -0.10 0.20 -0.04 1.79 1.87 1tl5A20 LYS 38 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 1tl5A20 LYS 38 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1tl5A20 LYS 38 HD2 0.01 -0.08 -0.50 -0.04 1.69 1.08 1tl5A20 LYS 38 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.50 1tl5A20 LYS 38 HE2 0.00 -0.04 0.08 -0.04 2.99 3.00 1tl5A20 LYS 38 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 1tl5A20 LYS 39 H 0.03 0.44 0.18 -0.55 8.42 8.51 1tl5A20 LYS 39 HA 0.05 0.23 0.94 -0.75 4.32 4.79 1tl5A20 LYS 39 HB2 0.03 -0.15 -0.01 -0.04 1.87 1.70 1tl5A20 LYS 39 HB3 0.04 0.06 0.06 -0.04 1.79 1.92 1tl5A20 LYS 39 HG2 0.02 0.07 0.06 -0.04 1.46 1.57 1tl5A20 LYS 39 HG3 0.01 0.07 -0.35 -0.04 1.46 1.16 1tl5A20 LYS 39 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1tl5A20 LYS 39 HD3 0.01 -0.08 -0.07 -0.04 1.68 1.50 1tl5A20 LYS 39 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 1tl5A20 LYS 39 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.91 1tl5A20 VAL 40 H 0.13 0.92 0.41 -0.55 8.24 9.16 1tl5A20 VAL 40 HA 0.09 0.14 0.93 -0.75 4.13 4.54 1tl5A20 VAL 40 HB 0.13 0.01 -0.02 -0.04 2.12 2.20 1tl5A20 VAL 40 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 1tl5A20 VAL 40 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1tl5A20 CYS 41 H 0.14 0.72 0.35 -0.55 8.50 9.15 1tl5A20 CYS 41 HA 0.24 0.28 0.95 -0.75 4.58 5.29 1tl5A20 CYS 41 HB2 0.08 -0.06 0.02 -0.04 2.97 2.97 1tl5A20 CYS 41 HB3 0.08 0.04 0.01 -0.04 2.97 3.06 1tl5A20 ILE 42 H 0.26 0.72 0.37 -0.55 8.25 9.05 1tl5A20 ILE 42 HA 0.14 0.24 1.04 -0.75 4.18 4.84 1tl5A20 ILE 42 HB 0.40 0.00 0.01 -0.04 1.89 2.26 1tl5A20 ILE 42 HG12 0.16 0.03 -0.30 -0.04 1.49 1.34 1tl5A20 ILE 42 HG13 0.30 -0.05 -0.44 -0.04 1.21 0.98 1tl5A20 ILE 42 HG23 0.16 0.00 -0.18 -0.04 0.93 0.87 1tl5A20 ILE 42 HD13 -0.18 -0.01 -0.16 -0.04 0.88 0.49 1tl5A20 GLU 43 H 0.03 0.80 0.28 -0.55 8.60 9.17 1tl5A20 GLU 43 HA -0.16 0.35 0.70 -0.75 4.29 4.43 1tl5A20 GLU 43 HB2 -0.05 -0.06 -0.19 -0.04 2.09 1.75 1tl5A20 GLU 43 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.96 1tl5A20 GLU 43 HG2 -0.12 0.20 -0.01 -0.04 2.34 2.37 1tl5A20 GLU 43 HG3 -0.06 -0.09 -0.05 -0.04 2.34 2.10 1tl5A20 SER 44 H -0.19 0.66 0.24 -0.55 8.46 8.62 1tl5A20 SER 44 HA -0.16 0.02 0.06 -0.75 4.49 3.65 1tl5A20 SER 44 HB2 -0.12 0.01 0.41 -0.04 3.95 4.21 1tl5A20 SER 44 HB3 -0.73 -0.00 0.01 -0.04 3.93 3.17 1tl5A20 GLU 45 H -0.19 0.09 0.09 -0.55 8.60 8.04 1tl5A20 GLU 45 HA -0.08 0.21 0.41 -0.75 4.29 4.07 1tl5A20 GLU 45 HB2 -0.03 -0.01 0.20 -0.04 2.09 2.20 1tl5A20 GLU 45 HB3 -0.05 0.01 0.08 -0.04 1.99 1.98 1tl5A20 GLU 45 HG2 -0.07 -0.02 0.12 -0.04 2.34 2.32 1tl5A20 GLU 45 HG3 -0.06 0.01 0.10 -0.04 2.34 2.34 1tl5A20 HIS 46 H -0.34 0.78 -0.08 -0.55 8.41 8.22 1tl5A20 HIS 46 HA 0.04 0.08 0.60 -0.75 4.63 4.59 1tl5A20 HIS 46 HB2 0.03 -0.20 0.15 -0.04 3.26 3.21 1tl5A20 HIS 46 HB3 0.03 0.04 -0.06 -0.04 3.20 3.17 1tl5A20 HIS 46 HD2 0.03 0.00 -0.14 -0.04 6.97 6.81 1tl5A20 HIS 46 HE1 0.11 -0.01 -0.13 -0.04 7.75 7.68 1tl5A20 SER 47 H 0.17 0.03 0.13 -0.55 8.46 8.25 1tl5A20 SER 47 HA 0.10 0.22 0.51 -0.75 4.49 4.57 1tl5A20 SER 47 HB2 0.03 0.14 0.15 -0.04 3.95 4.23 1tl5A20 SER 47 HB3 0.02 -0.16 0.11 -0.04 3.93 3.85 1tl5A20 MET 48 H -0.07 0.06 0.21 -0.55 8.47 8.13 1tl5A20 MET 48 HA 0.13 0.22 0.65 -0.75 4.52 4.76 1tl5A20 MET 48 HB2 -0.29 -0.06 0.13 -0.04 2.15 1.89 1tl5A20 MET 48 HB3 -0.40 0.02 0.04 -0.04 2.03 1.66 1tl5A20 MET 48 HG2 -0.94 0.11 0.06 -0.04 2.63 1.82 1tl5A20 MET 48 HG3 -0.53 0.00 0.11 -0.04 2.56 2.10 1tl5A20 MET 48 HE3 -0.29 0.02 0.02 -0.04 2.10 1.81 1tl5A20 ASP 49 H -0.06 0.04 0.04 -0.55 8.40 7.87 1tl5A20 ASP 49 HA -0.04 0.10 0.32 -0.75 4.63 4.26 1tl5A20 ASP 49 HB2 -0.04 0.07 0.13 -0.04 2.71 2.82 1tl5A20 ASP 49 HB3 -0.03 -0.06 0.12 -0.04 2.70 2.69 1tl5A20 THR 50 H -0.05 0.02 -0.30 -0.55 8.28 7.40 1tl5A20 THR 50 HA -0.10 0.07 0.28 -0.75 4.39 3.88 1tl5A20 THR 50 HB -0.50 0.22 -0.08 -0.04 4.32 3.91 1tl5A20 THR 50 HG23 -0.31 0.03 -0.06 -0.04 1.22 0.83 1tl5A20 LEU 51 H -0.06 0.28 -0.50 -0.55 8.37 7.54 1tl5A20 LEU 51 HA -0.11 0.06 0.39 -0.75 4.35 3.93 1tl5A20 LEU 51 HB2 0.13 0.09 0.10 -0.04 1.64 1.92 1tl5A20 LEU 51 HB3 -0.20 -0.05 -0.07 -0.04 1.64 1.29 1tl5A20 LEU 51 HG 0.09 0.09 -0.00 -0.04 1.64 1.78 1tl5A20 LEU 51 HD13 0.44 -0.00 -0.07 -0.04 0.93 1.26 1tl5A20 LEU 51 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 1tl5A20 LEU 52 H 0.02 0.56 -0.04 -0.55 8.37 8.37 1tl5A20 LEU 52 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 1tl5A20 LEU 52 HB2 0.02 0.03 0.13 -0.04 1.64 1.78 1tl5A20 LEU 52 HB3 0.04 0.01 -0.00 -0.04 1.64 1.64 1tl5A20 LEU 52 HG 0.31 0.01 -0.02 -0.04 1.64 1.90 1tl5A20 LEU 52 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1tl5A20 LEU 52 HD23 0.23 -0.01 -0.00 -0.04 0.89 1.07 1tl5A20 ALA 53 H -0.03 0.70 -0.08 -0.55 8.40 8.45 1tl5A20 ALA 53 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1tl5A20 ALA 53 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1tl5A20 THR 54 H -0.06 0.45 -0.24 -0.55 8.28 7.88 1tl5A20 THR 54 HA -0.04 0.02 0.48 -0.75 4.39 4.09 1tl5A20 THR 54 HB -0.08 0.05 0.22 -0.04 4.32 4.47 1tl5A20 THR 54 HG23 -0.05 -0.04 -0.18 -0.04 1.22 0.91 1tl5A20 LEU 55 H -0.09 0.76 0.03 -0.55 8.37 8.52 1tl5A20 LEU 55 HA -0.08 -0.00 0.14 -0.75 4.35 3.65 1tl5A20 LEU 55 HB2 -0.13 -0.08 -0.02 -0.04 1.64 1.37 1tl5A20 LEU 55 HB3 -0.17 0.00 0.01 -0.04 1.64 1.45 1tl5A20 LEU 55 HG -0.11 0.20 0.13 -0.04 1.64 1.83 1tl5A20 LEU 55 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.59 1tl5A20 LEU 55 HD23 -0.46 -0.04 -0.23 -0.04 0.89 0.12 1tl5A20 LYS 56 H -0.04 0.64 -0.10 -0.55 8.42 8.37 1tl5A20 LYS 56 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1tl5A20 LYS 56 HB2 -0.02 0.23 0.07 -0.04 1.87 2.11 1tl5A20 LYS 56 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.61 1tl5A20 LYS 56 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1tl5A20 LYS 56 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1tl5A20 LYS 56 HD2 -0.00 0.00 -0.30 -0.04 1.69 1.35 1tl5A20 LYS 56 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1tl5A20 LYS 56 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.83 1tl5A20 LYS 56 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.83 1tl5A20 LYS 57 H -0.03 0.54 -0.47 -0.55 8.42 7.90 1tl5A20 LYS 57 HA -0.01 -0.02 0.33 -0.75 4.32 3.86 1tl5A20 LYS 57 HB2 -0.03 0.24 0.14 -0.04 1.87 2.18 1tl5A20 LYS 57 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.76 1tl5A20 LYS 57 HG2 -0.02 -0.11 0.05 -0.04 1.46 1.34 1tl5A20 LYS 57 HG3 -0.02 0.25 0.13 -0.04 1.46 1.78 1tl5A20 LYS 57 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 1tl5A20 LYS 57 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1tl5A20 LYS 57 HE2 -0.03 0.15 0.08 -0.04 2.99 3.16 1tl5A20 LYS 57 HE3 -0.03 0.08 0.11 -0.04 2.99 3.11 1tl5A20 THR 58 H -0.03 0.66 -0.28 -0.55 8.28 8.08 1tl5A20 THR 58 HA -0.02 0.04 0.59 -0.75 4.39 4.25 1tl5A20 THR 58 HB -0.02 -0.09 0.00 -0.04 4.32 4.17 1tl5A20 THR 58 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 1tl5A20 GLY 59 H -0.01 0.64 -0.11 -0.55 8.43 8.40 1tl5A20 GLY 59 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 1tl5A20 GLY 59 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1tl5A20 LYS 60 H -0.01 0.18 0.01 -0.55 8.42 8.05 1tl5A20 LYS 60 HA -0.00 0.14 0.78 -0.75 4.32 4.49 1tl5A20 LYS 60 HB2 -0.01 -0.02 -0.13 -0.04 1.87 1.67 1tl5A20 LYS 60 HB3 -0.00 -0.06 -0.07 -0.04 1.79 1.61 1tl5A20 LYS 60 HG2 -0.01 0.22 -0.48 -0.04 1.46 1.15 1tl5A20 LYS 60 HG3 -0.01 -0.06 -0.12 -0.04 1.46 1.23 1tl5A20 LYS 60 HD2 -0.00 0.06 0.14 -0.04 1.69 1.85 1tl5A20 LYS 60 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1tl5A20 LYS 60 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.94 1tl5A20 LYS 60 HE3 0.00 -0.17 0.10 -0.04 2.99 2.88 1tl5A20 THR 61 H 0.01 0.19 0.11 -0.55 8.28 8.04 1tl5A20 THR 61 HA 0.02 0.13 0.19 -0.75 4.39 3.98 1tl5A20 THR 61 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1tl5A20 THR 61 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1tl5A20 VAL 62 H 0.02 0.59 -0.19 -0.55 8.24 8.11 1tl5A20 VAL 62 HA 0.05 0.24 0.85 -0.75 4.13 4.51 1tl5A20 VAL 62 HB 0.02 -0.16 -0.01 -0.04 2.12 1.93 1tl5A20 VAL 62 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1tl5A20 VAL 62 HG23 0.06 0.02 -0.22 -0.04 0.95 0.77 1tl5A20 SER 63 H 0.12 0.68 0.36 -0.55 8.46 9.08 1tl5A20 SER 63 HA 0.18 0.05 0.58 -0.75 4.49 4.54 1tl5A20 SER 63 HB2 0.06 0.02 -0.07 -0.04 3.95 3.92 1tl5A20 SER 63 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 1tl5A20 TYR 64 H 0.26 0.12 0.18 -0.55 8.29 8.29 1tl5A20 TYR 64 HA -0.27 0.17 0.65 -0.75 4.56 4.36 1tl5A20 TYR 64 HB2 0.04 -0.02 0.09 -0.04 3.06 3.13 1tl5A20 TYR 64 HB3 -0.02 -0.03 0.18 -0.04 2.98 3.07 1tl5A20 TYR 64 HD2 -0.72 0.03 -0.04 -0.04 7.15 6.37 1tl5A20 TYR 64 HE2 -0.21 0.01 0.07 -0.04 6.85 6.68 1tl5A20 LEU 65 H -0.78 0.71 0.20 -0.55 8.37 7.95 1tl5A20 LEU 65 HA -0.56 0.03 0.42 -0.75 4.35 3.49 1tl5A20 LEU 65 HB2 -0.19 -0.03 0.08 -0.04 1.64 1.46 1tl5A20 LEU 65 HB3 -0.17 0.13 0.06 -0.04 1.64 1.62 1tl5A20 LEU 65 HG -0.09 0.03 -0.07 -0.04 1.64 1.48 1tl5A20 LEU 65 HD13 -0.13 0.06 -0.19 -0.04 0.93 0.63 1tl5A20 LEU 65 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.76 1tl5A20 GLY 66 H -1.27 0.12 0.08 -0.55 8.43 6.81 1tl5A20 GLY 66 HA2 -0.18 0.01 0.30 -0.51 4.01 3.63 1tl5A20 GLY 66 HA3 -0.20 0.19 0.78 -0.51 4.01 4.28 1tl5A20 LEU 67 H -0.00 0.32 0.21 -0.55 8.37 8.35 1tl5A20 LEU 67 HA 0.22 0.37 0.91 -0.75 4.35 5.10 1tl5A20 LEU 67 HB2 0.16 0.03 0.04 -0.04 1.64 1.83 1tl5A20 LEU 67 HB3 0.08 -0.06 0.12 -0.04 1.64 1.74 1tl5A20 LEU 67 HG 0.08 -0.04 -0.25 -0.04 1.64 1.38 1tl5A20 LEU 67 HD13 0.19 0.03 0.01 -0.04 0.93 1.12 1tl5A20 LEU 67 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1tl5A20 GLU 68 H 0.11 0.79 0.15 -0.55 8.60 9.10 1tl5A20 GLU 68 HA 0.03 0.16 0.34 -0.75 4.29 4.07 1tl5A20 GLU 68 HB2 0.02 0.05 -0.18 -0.04 2.09 1.93 1tl5A20 GLU 68 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 1tl5A20 GLU 68 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1tl5A20 GLU 68 HG3 0.01 0.04 0.08 -0.04 2.34 2.43