============================================================================= 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. TYR 11 0.840 14.338 3.846 0.016 -99.200 -91.000 TYR 22 0.840 -1.237 -0.441 -2.697 -99.200 -91.000 PHE 25 1.000 -0.774 -5.282 5.365 -99.200 -91.000 TYR 51 0.840 -7.686 -4.029 -0.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl5A14 LEU 1 HA 0.02 -0.03 0.17 -0.75 4.35 3.75 1rl5A14 LEU 1 HB2 0.03 0.14 0.14 -0.04 1.64 1.91 1rl5A14 LEU 1 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 1rl5A14 LEU 1 HG 0.02 -0.05 0.13 -0.04 1.64 1.70 1rl5A14 LEU 1 HD13 0.02 0.03 0.15 -0.04 0.93 1.09 1rl5A14 LEU 1 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1rl5A14 LYS 2 H 0.02 0.13 0.16 -0.55 8.42 8.17 1rl5A14 LYS 2 HA 0.05 0.10 1.13 -0.75 4.32 4.85 1rl5A14 LYS 2 HB2 0.05 -0.07 0.04 -0.04 1.87 1.84 1rl5A14 LYS 2 HB3 0.15 0.14 -0.07 -0.04 1.79 1.96 1rl5A14 LYS 2 HG2 0.08 -0.07 -0.16 -0.04 1.46 1.26 1rl5A14 LYS 2 HG3 0.05 0.08 -0.48 -0.04 1.46 1.07 1rl5A14 LYS 2 HD2 0.05 0.01 -0.07 -0.04 1.69 1.63 1rl5A14 LYS 2 HD3 0.11 -0.02 -0.10 -0.04 1.68 1.63 1rl5A14 LYS 2 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.89 1rl5A14 LYS 2 HE3 0.04 0.06 -0.08 -0.04 2.99 2.97 1rl5A14 CYS 3 H 0.07 0.54 0.30 -0.55 8.50 8.86 1rl5A14 CYS 3 HA 0.01 -0.19 0.96 -0.75 4.58 4.61 1rl5A14 CYS 3 HB2 0.02 0.06 -0.05 -0.04 2.97 2.96 1rl5A14 CYS 3 HB3 -0.00 0.23 0.11 -0.04 2.97 3.27 1rl5A14 ASN 4 H 0.01 0.21 0.06 -0.55 8.53 8.27 1rl5A14 ASN 4 HA 0.15 -0.06 0.59 -0.75 4.76 4.69 1rl5A14 ASN 4 HB2 0.01 0.08 -0.19 -0.04 2.88 2.74 1rl5A14 ASN 4 HB3 0.05 -0.09 -0.07 -0.04 2.79 2.64 1rl5A14 ASN 4 HD21 0.03 0.01 -0.10 -0.04 7.03 6.94 1rl5A14 ASN 4 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.63 1rl5A14 LYS 5 H 0.05 0.54 0.30 -0.55 8.42 8.75 1rl5A14 LYS 5 HA -0.02 0.24 0.74 -0.75 4.32 4.53 1rl5A14 LYS 5 HB2 0.00 0.18 0.24 -0.04 1.87 2.25 1rl5A14 LYS 5 HB3 -0.01 -0.23 0.25 -0.04 1.79 1.75 1rl5A14 LYS 5 HG2 0.02 -0.11 -0.12 -0.04 1.46 1.21 1rl5A14 LYS 5 HG3 -0.02 -0.05 -0.16 -0.04 1.46 1.19 1rl5A14 LYS 5 HD2 0.00 0.14 -0.07 -0.04 1.69 1.73 1rl5A14 LYS 5 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.51 1rl5A14 LYS 5 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.94 1rl5A14 LYS 5 HE3 -0.01 0.07 0.11 -0.04 2.99 3.13 1rl5A14 LEU 6 H -0.03 0.10 0.18 -0.55 8.37 8.08 1rl5A14 LEU 6 HA -0.08 0.02 0.33 -0.75 4.35 3.88 1rl5A14 LEU 6 HB2 -0.03 -0.02 0.19 -0.04 1.64 1.73 1rl5A14 LEU 6 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 1rl5A14 LEU 6 HG -0.06 -0.03 0.02 -0.04 1.64 1.53 1rl5A14 LEU 6 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1rl5A14 LEU 6 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1rl5A14 VAL 7 H -0.01 0.06 -0.41 -0.55 8.24 7.33 1rl5A14 VAL 7 HA -0.01 0.29 0.85 -0.75 4.13 4.52 1rl5A14 VAL 7 HB 0.00 -0.13 -0.00 -0.04 2.12 1.95 1rl5A14 VAL 7 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 1rl5A14 VAL 7 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.65 1rl5A14 PRO 8 HA 0.04 0.08 0.29 -0.51 4.44 4.34 1rl5A14 PRO 8 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 1rl5A14 PRO 8 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1rl5A14 PRO 8 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1rl5A14 PRO 8 HG3 0.01 0.07 0.01 -0.04 2.03 2.09 1rl5A14 PRO 8 HD2 0.01 0.08 0.13 -0.04 3.68 3.87 1rl5A14 PRO 8 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 1rl5A14 ILE 9 H 0.03 0.12 -0.76 -0.55 8.25 7.08 1rl5A14 ILE 9 HA 0.05 0.18 0.70 -0.75 4.18 4.35 1rl5A14 ILE 9 HB 0.02 0.00 -0.01 -0.04 1.89 1.86 1rl5A14 ILE 9 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 1rl5A14 ILE 9 HG13 0.01 0.01 -0.00 -0.04 1.21 1.18 1rl5A14 ILE 9 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1rl5A14 ILE 9 HD13 0.02 0.01 0.10 -0.04 0.88 0.97 1rl5A14 ALA 10 H 0.05 0.40 -0.04 -0.55 8.40 8.27 1rl5A14 ALA 10 HA -0.02 0.12 0.66 -0.75 4.34 4.34 1rl5A14 ALA 10 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.33 1rl5A14 TYR 11 H -0.29 0.24 0.14 -0.55 8.29 7.82 1rl5A14 TYR 11 HA -0.01 0.09 1.03 -0.75 4.56 4.91 1rl5A14 TYR 11 HB2 -0.01 0.29 -0.20 -0.04 3.06 3.10 1rl5A14 TYR 11 HB3 -0.01 -0.07 -0.17 -0.04 2.98 2.69 1rl5A14 TYR 11 HD2 -0.00 0.05 -0.24 -0.04 7.15 6.91 1rl5A14 TYR 11 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.74 1rl5A14 LYS 12 H 0.10 0.47 0.21 -0.55 8.42 8.64 1rl5A14 LYS 12 HA -0.03 0.14 0.81 -0.75 4.32 4.49 1rl5A14 LYS 12 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 1rl5A14 LYS 12 HB3 -0.00 -0.06 0.17 -0.04 1.79 1.86 1rl5A14 LYS 12 HG2 -0.11 0.21 -0.53 -0.04 1.46 0.98 1rl5A14 LYS 12 HG3 -0.04 -0.03 -0.17 -0.04 1.46 1.17 1rl5A14 LYS 12 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 1rl5A14 LYS 12 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 1rl5A14 LYS 12 HE2 -0.06 -0.04 0.06 -0.04 2.99 2.91 1rl5A14 LYS 12 HE3 -0.15 0.16 0.15 -0.04 2.99 3.11 1rl5A14 THR 13 H 0.02 0.10 0.15 -0.55 8.28 8.01 1rl5A14 THR 13 HA 0.06 0.13 0.90 -0.75 4.39 4.72 1rl5A14 THR 13 HB 0.04 0.11 0.02 -0.04 4.32 4.44 1rl5A14 THR 13 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 1rl5A14 CYS 14 H 0.04 0.55 0.31 -0.55 8.50 8.85 1rl5A14 CYS 14 HA 0.05 -0.03 0.41 -0.75 4.58 4.26 1rl5A14 CYS 14 HB2 0.04 0.09 0.22 -0.04 2.97 3.27 1rl5A14 CYS 14 HB3 0.05 0.05 -0.13 -0.04 2.97 2.90 1rl5A14 PRO 15 HA 0.02 -0.01 0.30 -0.51 4.44 4.24 1rl5A14 PRO 15 HB2 0.02 0.07 0.02 -0.04 2.28 2.34 1rl5A14 PRO 15 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1rl5A14 PRO 15 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.01 1rl5A14 PRO 15 HG3 0.04 -0.00 0.08 -0.04 2.03 2.10 1rl5A14 PRO 15 HD2 0.05 -0.02 0.22 -0.04 3.68 3.89 1rl5A14 PRO 15 HD3 0.03 0.30 0.31 -0.04 3.65 4.25 1rl5A14 GLU 16 H 0.01 0.06 0.15 -0.55 8.60 8.28 1rl5A14 GLU 16 HA 0.01 0.11 0.48 -0.75 4.29 4.14 1rl5A14 GLU 16 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 1rl5A14 GLU 16 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1rl5A14 GLU 16 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 1rl5A14 GLU 16 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1rl5A14 GLY 17 H 0.01 0.17 0.11 -0.55 8.43 8.18 1rl5A14 GLY 17 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 1rl5A14 GLY 17 HA3 0.00 0.17 0.75 -0.51 4.01 4.42 1rl5A14 LYS 18 H 0.02 0.58 -0.35 -0.55 8.42 8.11 1rl5A14 LYS 18 HA 0.01 0.04 0.60 -0.75 4.32 4.21 1rl5A14 LYS 18 HB2 0.04 0.07 -0.38 -0.04 1.87 1.56 1rl5A14 LYS 18 HB3 0.01 -0.12 -0.40 -0.04 1.79 1.23 1rl5A14 LYS 18 HG2 0.02 0.05 -0.36 -0.04 1.46 1.13 1rl5A14 LYS 18 HG3 0.05 0.04 -0.26 -0.04 1.46 1.25 1rl5A14 LYS 18 HD2 0.07 -0.06 -0.14 -0.04 1.69 1.51 1rl5A14 LYS 18 HD3 0.03 0.12 -0.37 -0.04 1.68 1.41 1rl5A14 LYS 18 HE2 0.01 -0.04 -0.15 -0.04 2.99 2.75 1rl5A14 LYS 18 HE3 0.02 0.03 -0.19 -0.04 2.99 2.81 1rl5A14 ASN 19 H 0.02 0.04 0.23 -0.55 8.53 8.28 1rl5A14 ASN 19 HA 0.03 0.32 1.01 -0.75 4.76 5.36 1rl5A14 ASN 19 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.81 1rl5A14 ASN 19 HB3 0.02 -0.04 0.10 -0.04 2.79 2.82 1rl5A14 ASN 19 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1rl5A14 ASN 19 HD22 0.01 -0.01 0.03 -0.04 7.74 7.74 1rl5A14 LEU 20 H 0.04 0.10 0.32 -0.55 8.37 8.28 1rl5A14 LEU 20 HA 0.04 0.17 0.72 -0.75 4.35 4.52 1rl5A14 LEU 20 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 1rl5A14 LEU 20 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 1rl5A14 LEU 20 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 1rl5A14 LEU 20 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1rl5A14 LEU 20 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 1rl5A14 CYS 21 H 0.06 0.74 0.42 -0.55 8.50 9.18 1rl5A14 CYS 21 HA 0.11 0.16 1.07 -0.75 4.58 5.16 1rl5A14 CYS 21 HB2 0.04 0.17 0.17 -0.04 2.97 3.31 1rl5A14 CYS 21 HB3 0.02 -0.05 0.02 -0.04 2.97 2.91 1rl5A14 TYR 22 H 0.09 0.59 0.15 -0.55 8.29 8.57 1rl5A14 TYR 22 HA 0.06 0.30 0.92 -0.75 4.56 5.08 1rl5A14 TYR 22 HB2 0.08 -0.01 -0.16 -0.04 3.06 2.92 1rl5A14 TYR 22 HB3 0.04 -0.05 -0.43 -0.04 2.98 2.50 1rl5A14 TYR 22 HD2 0.04 -0.04 -0.53 -0.04 7.15 6.58 1rl5A14 TYR 22 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.65 1rl5A14 LYS 23 H 0.12 0.45 0.21 -0.55 8.42 8.65 1rl5A14 LYS 23 HA -0.50 0.25 0.96 -0.75 4.32 4.27 1rl5A14 LYS 23 HB2 -0.29 0.04 0.04 -0.04 1.87 1.61 1rl5A14 LYS 23 HB3 -0.16 -0.02 -0.02 -0.04 1.79 1.55 1rl5A14 LYS 23 HG2 0.09 0.13 -0.11 -0.04 1.46 1.53 1rl5A14 LYS 23 HG3 0.37 -0.10 0.14 -0.04 1.46 1.83 1rl5A14 LYS 23 HD2 0.20 0.01 -0.10 -0.04 1.69 1.75 1rl5A14 LYS 23 HD3 0.10 -0.02 -0.31 -0.04 1.68 1.41 1rl5A14 LYS 23 HE2 0.12 -0.03 -0.11 -0.04 2.99 2.94 1rl5A14 LYS 23 HE3 0.40 -0.03 -0.07 -0.04 2.99 3.25 1rl5A14 MET 24 H -0.40 0.63 0.36 -0.55 8.47 8.51 1rl5A14 MET 24 HA -0.22 0.36 1.18 -0.75 4.52 5.08 1rl5A14 MET 24 HB2 -0.26 -0.14 0.08 -0.04 2.15 1.79 1rl5A14 MET 24 HB3 -0.64 0.03 -0.01 -0.04 2.03 1.37 1rl5A14 MET 24 HG2 0.03 -0.01 -0.15 -0.04 2.63 2.46 1rl5A14 MET 24 HG3 0.27 -0.02 -0.10 -0.04 2.56 2.67 1rl5A14 MET 24 HE3 0.14 0.00 -0.13 -0.04 2.10 2.07 1rl5A14 PHE 25 H -0.00 0.77 0.46 -0.55 8.34 9.01 1rl5A14 PHE 25 HA -0.07 0.02 0.98 -0.75 4.62 4.79 1rl5A14 PHE 25 HB2 -0.05 -0.04 0.03 -0.04 3.15 3.05 1rl5A14 PHE 25 HB3 -0.04 0.18 0.04 -0.04 3.06 3.20 1rl5A14 PHE 25 HD2 -0.04 0.06 -0.23 -0.04 7.28 7.03 1rl5A14 PHE 25 HE2 -0.03 0.05 -0.09 -0.04 7.38 7.28 1rl5A14 PHE 25 HZ -0.04 -0.00 -0.10 -0.04 7.32 7.14 1rl5A14 MET 26 H 0.06 0.33 0.12 -0.55 8.47 8.43 1rl5A14 MET 26 HA 0.00 0.07 0.58 -0.75 4.52 4.42 1rl5A14 MET 26 HB2 0.03 0.09 -0.01 -0.04 2.15 2.22 1rl5A14 MET 26 HB3 0.01 -0.13 0.07 -0.04 2.03 1.94 1rl5A14 MET 26 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.57 1rl5A14 MET 26 HG3 -0.02 -0.03 -0.02 -0.04 2.56 2.45 1rl5A14 MET 26 HE3 0.00 -0.03 0.03 -0.04 2.10 2.06 1rl5A14 MET 27 H 0.02 0.39 0.29 -0.55 8.47 8.62 1rl5A14 MET 27 HA 0.03 0.09 0.33 -0.75 4.52 4.22 1rl5A14 MET 27 HB2 0.02 -0.05 0.22 -0.04 2.15 2.30 1rl5A14 MET 27 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.95 1rl5A14 MET 27 HG2 0.03 -0.05 -0.46 -0.04 2.63 2.11 1rl5A14 MET 27 HG3 0.03 0.16 -0.18 -0.04 2.56 2.53 1rl5A14 MET 27 HE3 0.02 0.03 0.04 -0.04 2.10 2.16 1rl5A14 SER 28 H 0.02 -0.01 -0.14 -0.55 8.46 7.78 1rl5A14 SER 28 HA 0.01 0.15 0.53 -0.75 4.49 4.42 1rl5A14 SER 28 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1rl5A14 SER 28 HB3 0.01 -0.11 0.16 -0.04 3.93 3.95 1rl5A14 ASP 29 H 0.02 0.07 -0.03 -0.55 8.40 7.91 1rl5A14 ASP 29 HA 0.01 0.08 0.47 -0.75 4.63 4.44 1rl5A14 ASP 29 HB2 0.01 -0.04 0.13 -0.04 2.71 2.78 1rl5A14 ASP 29 HB3 0.03 0.08 0.23 -0.04 2.70 2.99 1rl5A14 LEU 30 H 0.01 0.69 0.07 -0.55 8.37 8.60 1rl5A14 LEU 30 HA 0.06 0.18 0.41 -0.75 4.35 4.24 1rl5A14 LEU 30 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.64 1rl5A14 LEU 30 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.51 1rl5A14 LEU 30 HG 0.02 0.06 -0.24 -0.04 1.64 1.44 1rl5A14 LEU 30 HD13 -0.01 -0.06 0.09 -0.04 0.93 0.91 1rl5A14 LEU 30 HD23 0.02 -0.09 -0.15 -0.04 0.89 0.63 1rl5A14 THR 31 H 0.01 0.01 -0.32 -0.55 8.28 7.44 1rl5A14 THR 31 HA -0.02 0.16 0.57 -0.75 4.39 4.35 1rl5A14 THR 31 HB -0.01 -0.01 0.04 -0.04 4.32 4.31 1rl5A14 THR 31 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1rl5A14 ILE 32 H 0.08 0.40 -0.65 -0.55 8.25 7.53 1rl5A14 ILE 32 HA 0.09 0.16 0.67 -0.75 4.18 4.33 1rl5A14 ILE 32 HB 0.03 -0.16 -0.10 -0.04 1.89 1.62 1rl5A14 ILE 32 HG12 0.02 -0.07 0.00 -0.04 1.49 1.40 1rl5A14 ILE 32 HG13 0.03 0.08 0.18 -0.04 1.21 1.46 1rl5A14 ILE 32 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1rl5A14 ILE 32 HD13 0.02 -0.07 -0.26 -0.04 0.88 0.52 1rl5A14 PRO 33 HA -0.12 0.09 0.64 -0.51 4.44 4.54 1rl5A14 PRO 33 HB2 -0.20 0.03 -0.06 -0.04 2.28 2.01 1rl5A14 PRO 33 HB3 -0.63 0.07 0.06 -0.04 2.02 1.48 1rl5A14 PRO 33 HG2 0.02 0.08 0.05 -0.04 2.03 2.15 1rl5A14 PRO 33 HG3 0.30 0.04 -0.01 -0.04 2.03 2.31 1rl5A14 PRO 33 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1rl5A14 PRO 33 HD3 0.09 0.14 0.21 -0.04 3.65 4.04 1rl5A14 VAL 34 H -0.33 0.63 0.40 -0.55 8.24 8.38 1rl5A14 VAL 34 HA -0.08 0.21 0.96 -0.75 4.13 4.47 1rl5A14 VAL 34 HB -0.10 -0.02 -0.12 -0.04 2.12 1.84 1rl5A14 VAL 34 HG13 -0.04 0.00 -0.01 -0.04 0.97 0.88 1rl5A14 VAL 34 HG23 -0.13 0.03 -0.31 -0.04 0.95 0.51 1rl5A14 LYS 35 H -0.31 0.38 0.29 -0.55 8.42 8.22 1rl5A14 LYS 35 HA -0.09 0.19 0.84 -0.75 4.32 4.51 1rl5A14 LYS 35 HB2 0.10 -0.11 0.05 -0.04 1.87 1.87 1rl5A14 LYS 35 HB3 0.23 0.04 -0.01 -0.04 1.79 2.01 1rl5A14 LYS 35 HG2 -0.07 -0.18 -0.69 -0.04 1.46 0.47 1rl5A14 LYS 35 HG3 0.03 -0.02 -0.15 -0.04 1.46 1.28 1rl5A14 LYS 35 HD2 0.02 0.06 0.09 -0.04 1.69 1.82 1rl5A14 LYS 35 HD3 -0.01 0.06 -0.11 -0.04 1.68 1.57 1rl5A14 LYS 35 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1rl5A14 LYS 35 HE3 0.08 -0.04 -0.06 -0.04 2.99 2.93 1rl5A14 ARG 36 H -0.19 0.20 0.01 -0.55 8.46 7.94 1rl5A14 ARG 36 HA -0.59 0.22 0.97 -0.75 4.34 4.19 1rl5A14 ARG 36 HB2 -0.16 -0.09 -0.14 -0.04 1.90 1.46 1rl5A14 ARG 36 HB3 -0.18 0.15 -0.18 -0.04 1.80 1.56 1rl5A14 ARG 36 HG2 -0.39 0.16 -0.13 -0.04 1.67 1.27 1rl5A14 ARG 36 HG3 -0.20 0.06 -0.18 -0.04 1.67 1.30 1rl5A14 ARG 36 HD2 -0.12 -0.15 -0.06 -0.04 3.22 2.85 1rl5A14 ARG 36 HD3 -0.15 0.00 0.01 -0.04 3.22 3.04 1rl5A14 GLY 37 H -1.17 0.47 0.11 -0.55 8.43 7.29 1rl5A14 GLY 37 HA2 -0.06 0.19 0.56 -0.51 4.01 4.20 1rl5A14 GLY 37 HA3 0.12 -0.06 0.39 -0.51 4.01 3.95 1rl5A14 CYS 38 H 0.32 0.23 0.20 -0.55 8.50 8.70 1rl5A14 CYS 38 HA 0.26 0.05 1.03 -0.75 4.58 5.16 1rl5A14 CYS 38 HB2 0.09 -0.06 -0.07 -0.04 2.97 2.90 1rl5A14 CYS 38 HB3 0.09 0.30 -0.05 -0.04 2.97 3.27 1rl5A14 ILE 39 H 0.11 0.88 0.17 -0.55 8.25 8.86 1rl5A14 ILE 39 HA -0.02 0.13 0.55 -0.75 4.18 4.08 1rl5A14 ILE 39 HB -0.21 0.01 -0.43 -0.04 1.89 1.23 1rl5A14 ILE 39 HG12 -0.09 0.06 0.12 -0.04 1.49 1.53 1rl5A14 ILE 39 HG13 -0.10 -0.06 0.18 -0.04 1.21 1.20 1rl5A14 ILE 39 HG23 0.02 -0.03 -0.37 -0.04 0.93 0.51 1rl5A14 ILE 39 HD13 -0.32 0.01 -0.02 -0.04 0.88 0.51 1rl5A14 ASP 40 H -0.03 0.11 0.19 -0.55 8.40 8.12 1rl5A14 ASP 40 HA 0.01 -0.01 1.02 -0.75 4.63 4.90 1rl5A14 ASP 40 HB2 -0.01 0.16 0.21 -0.04 2.71 3.03 1rl5A14 ASP 40 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 1rl5A14 VAL 41 H -0.03 0.05 0.13 -0.55 8.24 7.84 1rl5A14 VAL 41 HA -0.01 0.21 0.90 -0.75 4.13 4.48 1rl5A14 VAL 41 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 1rl5A14 VAL 41 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.92 1rl5A14 VAL 41 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1rl5A14 CYS 42 H -0.01 0.15 0.05 -0.55 8.50 8.15 1rl5A14 CYS 42 HA 0.02 0.11 0.44 -0.75 4.58 4.40 1rl5A14 CYS 42 HB2 0.02 -0.03 0.07 -0.04 2.97 2.99 1rl5A14 CYS 42 HB3 0.00 0.00 0.10 -0.04 2.97 3.03 1rl5A14 PRO 43 HA -0.15 0.01 0.31 -0.51 4.44 4.11 1rl5A14 PRO 43 HB2 -0.41 0.02 -0.11 -0.04 2.28 1.74 1rl5A14 PRO 43 HB3 -0.28 0.01 0.03 -0.04 2.02 1.73 1rl5A14 PRO 43 HG2 -0.05 -0.01 -0.05 -0.04 2.03 1.87 1rl5A14 PRO 43 HG3 -0.12 0.07 0.01 -0.04 2.03 1.95 1rl5A14 PRO 43 HD2 0.07 0.02 0.04 -0.04 3.68 3.77 1rl5A14 PRO 43 HD3 -0.00 0.29 0.30 -0.04 3.65 4.19 1rl5A14 LYS 44 H -0.22 0.07 0.12 -0.55 8.42 7.83 1rl5A14 LYS 44 HA -0.11 0.09 0.57 -0.75 4.32 4.12 1rl5A14 LYS 44 HB2 -0.14 -0.04 0.09 -0.04 1.87 1.74 1rl5A14 LYS 44 HB3 -0.08 0.09 0.06 -0.04 1.79 1.81 1rl5A14 LYS 44 HG2 -0.08 0.03 -0.01 -0.04 1.46 1.36 1rl5A14 LYS 44 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 1rl5A14 LYS 44 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1rl5A14 LYS 44 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1rl5A14 LYS 44 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1rl5A14 LYS 44 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1rl5A14 ASN 45 H -0.03 0.11 0.21 -0.55 8.53 8.27 1rl5A14 ASN 45 HA 0.16 0.08 0.65 -0.75 4.76 4.90 1rl5A14 ASN 45 HB2 0.06 -0.03 0.15 -0.04 2.88 3.02 1rl5A14 ASN 45 HB3 0.14 0.13 0.14 -0.04 2.79 3.16 1rl5A14 ASN 45 HD21 0.08 -0.02 0.07 -0.04 7.03 7.12 1rl5A14 ASN 45 HD22 0.11 0.14 0.11 -0.04 7.74 8.07 1rl5A14 SER 46 H 0.27 0.49 0.35 -0.55 8.46 9.01 1rl5A14 SER 46 HA 0.06 0.25 1.00 -0.75 4.49 5.04 1rl5A14 SER 46 HB2 0.08 -0.07 0.18 -0.04 3.95 4.09 1rl5A14 SER 46 HB3 0.10 0.12 -0.04 -0.04 3.93 4.06 1rl5A14 LEU 47 H 0.05 0.17 0.16 -0.55 8.37 8.19 1rl5A14 LEU 47 HA 0.04 0.19 0.53 -0.75 4.35 4.36 1rl5A14 LEU 47 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 1rl5A14 LEU 47 HB3 0.03 0.04 0.16 -0.04 1.64 1.82 1rl5A14 LEU 47 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 1rl5A14 LEU 47 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1rl5A14 LEU 47 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1rl5A14 LEU 48 H 0.07 -0.11 -0.50 -0.55 8.37 7.28 1rl5A14 LEU 48 HA 0.03 0.21 0.90 -0.75 4.35 4.73 1rl5A14 LEU 48 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 1rl5A14 LEU 48 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1rl5A14 LEU 48 HG 0.04 -0.10 -0.20 -0.04 1.64 1.33 1rl5A14 LEU 48 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1rl5A14 LEU 48 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1rl5A14 VAL 49 H 0.10 0.00 0.07 -0.55 8.24 7.86 1rl5A14 VAL 49 HA 0.01 0.21 0.94 -0.75 4.13 4.54 1rl5A14 VAL 49 HB -0.15 0.12 -0.05 -0.04 2.12 2.00 1rl5A14 VAL 49 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1rl5A14 VAL 49 HG23 -0.22 -0.03 -0.15 -0.04 0.95 0.51 1rl5A14 LYS 50 H -0.01 0.84 0.36 -0.55 8.42 9.06 1rl5A14 LYS 50 HA 0.22 0.09 1.05 -0.75 4.32 4.92 1rl5A14 LYS 50 HB2 0.08 0.04 -0.12 -0.04 1.87 1.83 1rl5A14 LYS 50 HB3 0.11 0.04 0.04 -0.04 1.79 1.94 1rl5A14 LYS 50 HG2 0.11 0.03 -0.14 -0.04 1.46 1.42 1rl5A14 LYS 50 HG3 0.16 -0.07 0.13 -0.04 1.46 1.64 1rl5A14 LYS 50 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 1rl5A14 LYS 50 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 1rl5A14 LYS 50 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1rl5A14 LYS 50 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1rl5A14 TYR 51 H 0.46 0.18 0.17 -0.55 8.29 8.55 1rl5A14 TYR 51 HA 0.16 0.20 0.96 -0.75 4.56 5.13 1rl5A14 TYR 51 HB2 0.07 0.09 -0.09 -0.04 3.06 3.10 1rl5A14 TYR 51 HB3 0.11 -0.02 -0.14 -0.04 2.98 2.89 1rl5A14 TYR 51 HD2 0.07 -0.06 -0.10 -0.04 7.15 7.01 1rl5A14 TYR 51 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 1rl5A14 VAL 52 H 0.26 0.39 0.16 -0.55 8.24 8.50 1rl5A14 VAL 52 HA 0.16 0.11 0.93 -0.75 4.13 4.58 1rl5A14 VAL 52 HB 0.37 0.14 0.11 -0.04 2.12 2.69 1rl5A14 VAL 52 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 1rl5A14 VAL 52 HG23 0.08 0.04 -0.14 -0.04 0.95 0.89 1rl5A14 CYS 53 H 0.11 0.12 0.14 -0.55 8.50 8.32 1rl5A14 CYS 53 HA 0.14 0.29 0.97 -0.75 4.58 5.23 1rl5A14 CYS 53 HB2 0.07 -0.04 0.01 -0.04 2.97 2.97 1rl5A14 CYS 53 HB3 0.08 0.03 0.06 -0.04 2.97 3.10 1rl5A14 CYS 54 H 0.07 0.62 0.33 -0.55 8.50 8.98 1rl5A14 CYS 54 HA 0.04 0.04 0.57 -0.75 4.58 4.48 1rl5A14 CYS 54 HB2 0.03 -0.12 0.01 -0.04 2.97 2.85 1rl5A14 CYS 54 HB3 0.04 0.18 -0.04 -0.04 2.97 3.10 1rl5A14 ASN 55 H 0.03 0.16 0.16 -0.55 8.53 8.34 1rl5A14 ASN 55 HA 0.03 0.19 0.91 -0.75 4.76 5.13 1rl5A14 ASN 55 HB2 0.02 0.05 0.17 -0.04 2.88 3.07 1rl5A14 ASN 55 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1rl5A14 ASN 55 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1rl5A14 ASN 55 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 1rl5A14 THR 56 H 0.02 -0.06 -0.13 -0.55 8.28 7.56 1rl5A14 THR 56 HA 0.01 0.17 0.76 -0.75 4.39 4.57 1rl5A14 THR 56 HB -0.00 0.06 0.10 -0.04 4.32 4.45 1rl5A14 THR 56 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1rl5A14 ASP 57 H -0.01 0.08 0.15 -0.55 8.40 8.07 1rl5A14 ASP 57 HA -0.00 0.30 0.70 -0.75 4.63 4.87 1rl5A14 ASP 57 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.59 1rl5A14 ASP 57 HB3 -0.03 0.12 0.23 -0.04 2.70 2.98 1rl5A14 ARG 58 H -0.04 0.49 0.33 -0.55 8.46 8.69 1rl5A14 ARG 58 HA -0.04 -0.08 0.31 -0.75 4.34 3.78 1rl5A14 ARG 58 HB2 -0.07 0.06 -0.22 -0.04 1.90 1.63 1rl5A14 ARG 58 HB3 -0.07 0.02 0.15 -0.04 1.80 1.86 1rl5A14 ARG 58 HG2 -0.23 0.01 -0.06 -0.04 1.67 1.35 1rl5A14 ARG 58 HG3 -0.18 0.02 -0.05 -0.04 1.67 1.42 1rl5A14 ARG 58 HD2 -0.23 -0.00 -0.08 -0.04 3.22 2.87 1rl5A14 ARG 58 HD3 -0.12 0.00 -0.11 -0.04 3.22 2.95 1rl5A14 CYS 59 H -0.01 0.05 -0.59 -0.55 8.50 7.41 1rl5A14 CYS 59 HA 0.00 0.16 0.55 -0.75 4.58 4.54 1rl5A14 CYS 59 HB2 0.02 -0.03 -0.11 -0.04 2.97 2.81 1rl5A14 CYS 59 HB3 0.01 -0.01 -0.25 -0.04 2.97 2.67 1rl5A14 ASN 60 H -0.01 0.06 -0.11 -0.55 8.53 7.92 1rl5A14 ASN 60 HA 0.01 0.30 0.60 -0.75 4.76 4.91 1rl5A14 ASN 60 HB2 -0.16 0.04 -0.01 -0.04 2.88 2.71 1rl5A14 ASN 60 HB3 -0.06 -0.03 -0.26 -0.04 2.79 2.40 1rl5A14 ASN 60 HD21 -0.14 -0.04 -0.20 -0.04 7.03 6.60 1rl5A14 ASN 60 HD22 -0.08 0.08 -0.12 -0.04 7.74 7.59