============================================================================= 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 13.488 4.812 0.417 -99.200 -91.000 TYR 22 0.840 -1.380 0.046 -2.864 -99.200 -91.000 PHE 25 1.000 -0.836 -5.236 4.989 -99.200 -91.000 TYR 51 0.840 -7.878 -4.497 -0.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl5A17 LEU 1 HA -0.01 -0.12 0.21 -0.75 4.35 3.68 1rl5A17 LEU 1 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 1rl5A17 LEU 1 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 1rl5A17 LEU 1 HG 0.01 0.06 0.06 -0.04 1.64 1.72 1rl5A17 LEU 1 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 1rl5A17 LEU 1 HD23 0.00 -0.03 0.05 -0.04 0.89 0.88 1rl5A17 LYS 2 H -0.04 0.11 0.13 -0.55 8.42 8.07 1rl5A17 LYS 2 HA 0.05 0.21 1.06 -0.75 4.32 4.89 1rl5A17 LYS 2 HB2 -0.10 -0.09 -0.03 -0.04 1.87 1.61 1rl5A17 LYS 2 HB3 0.20 0.11 -0.19 -0.04 1.79 1.87 1rl5A17 LYS 2 HG2 0.14 -0.08 -0.33 -0.04 1.46 1.14 1rl5A17 LYS 2 HG3 0.05 0.13 -0.62 -0.04 1.46 0.99 1rl5A17 LYS 2 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1rl5A17 LYS 2 HD3 0.16 -0.03 -0.13 -0.04 1.68 1.64 1rl5A17 LYS 2 HE2 0.05 0.07 -0.14 -0.04 2.99 2.93 1rl5A17 LYS 2 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1rl5A17 CYS 3 H 0.08 0.56 0.25 -0.55 8.50 8.84 1rl5A17 CYS 3 HA -0.02 -0.16 0.93 -0.75 4.58 4.58 1rl5A17 CYS 3 HB2 0.05 0.04 -0.13 -0.04 2.97 2.89 1rl5A17 CYS 3 HB3 0.03 0.22 0.00 -0.04 2.97 3.19 1rl5A17 ASN 4 H 0.04 0.29 0.02 -0.55 8.53 8.34 1rl5A17 ASN 4 HA 0.16 -0.06 0.43 -0.75 4.76 4.53 1rl5A17 ASN 4 HB2 0.04 0.02 -0.14 -0.04 2.88 2.76 1rl5A17 ASN 4 HB3 0.07 -0.03 -0.07 -0.04 2.79 2.72 1rl5A17 ASN 4 HD21 0.02 -0.06 -0.21 -0.04 7.03 6.75 1rl5A17 ASN 4 HD22 0.01 0.17 -0.15 -0.04 7.74 7.73 1rl5A17 LYS 5 H 0.06 0.45 0.24 -0.55 8.42 8.61 1rl5A17 LYS 5 HA 0.03 0.33 0.76 -0.75 4.32 4.69 1rl5A17 LYS 5 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1rl5A17 LYS 5 HB3 0.03 -0.16 0.23 -0.04 1.79 1.84 1rl5A17 LYS 5 HG2 0.07 -0.02 -0.08 -0.04 1.46 1.39 1rl5A17 LYS 5 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1rl5A17 LYS 5 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 1rl5A17 LYS 5 HD3 0.04 -0.04 0.07 -0.04 1.68 1.71 1rl5A17 LYS 5 HE2 0.07 0.03 0.08 -0.04 2.99 3.13 1rl5A17 LYS 5 HE3 0.07 0.09 -0.22 -0.04 2.99 2.89 1rl5A17 LEU 6 H 0.02 0.09 0.16 -0.55 8.37 8.09 1rl5A17 LEU 6 HA 0.01 0.04 0.33 -0.75 4.35 3.97 1rl5A17 LEU 6 HB2 0.01 -0.03 0.20 -0.04 1.64 1.78 1rl5A17 LEU 6 HB3 0.01 -0.03 0.07 -0.04 1.64 1.64 1rl5A17 LEU 6 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1rl5A17 LEU 6 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1rl5A17 LEU 6 HD23 0.01 0.04 0.10 -0.04 0.89 1.00 1rl5A17 VAL 7 H 0.01 0.02 -0.24 -0.55 8.24 7.48 1rl5A17 VAL 7 HA 0.01 0.26 0.83 -0.75 4.13 4.47 1rl5A17 VAL 7 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1rl5A17 VAL 7 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 1rl5A17 VAL 7 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 1rl5A17 PRO 8 HA 0.04 0.10 0.26 -0.51 4.44 4.33 1rl5A17 PRO 8 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1rl5A17 PRO 8 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1rl5A17 PRO 8 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1rl5A17 PRO 8 HG3 0.01 0.12 -0.01 -0.04 2.03 2.11 1rl5A17 PRO 8 HD2 0.00 0.02 0.17 -0.04 3.68 3.82 1rl5A17 PRO 8 HD3 0.01 0.50 0.41 -0.04 3.65 4.53 1rl5A17 ILE 9 H 0.01 0.12 -0.78 -0.55 8.25 7.06 1rl5A17 ILE 9 HA 0.02 0.18 0.72 -0.75 4.18 4.36 1rl5A17 ILE 9 HB 0.01 -0.00 -0.02 -0.04 1.89 1.83 1rl5A17 ILE 9 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 1rl5A17 ILE 9 HG13 0.01 0.02 0.19 -0.04 1.21 1.39 1rl5A17 ILE 9 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1rl5A17 ILE 9 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1rl5A17 ALA 10 H 0.03 0.47 -0.01 -0.55 8.40 8.34 1rl5A17 ALA 10 HA -0.06 0.09 0.60 -0.75 4.34 4.22 1rl5A17 ALA 10 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.27 1rl5A17 TYR 11 H -0.41 0.19 0.12 -0.55 8.29 7.64 1rl5A17 TYR 11 HA 0.01 0.10 1.02 -0.75 4.56 4.94 1rl5A17 TYR 11 HB2 0.01 0.14 -0.50 -0.04 3.06 2.67 1rl5A17 TYR 11 HB3 0.01 -0.03 -0.30 -0.04 2.98 2.61 1rl5A17 TYR 11 HD2 0.01 0.06 -0.35 -0.04 7.15 6.83 1rl5A17 TYR 11 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 1rl5A17 LYS 12 H 0.18 0.62 0.27 -0.55 8.42 8.94 1rl5A17 LYS 12 HA 0.07 0.15 0.82 -0.75 4.32 4.61 1rl5A17 LYS 12 HB2 0.06 0.03 0.01 -0.04 1.87 1.93 1rl5A17 LYS 12 HB3 0.04 -0.04 0.17 -0.04 1.79 1.92 1rl5A17 LYS 12 HG2 -0.04 0.26 -0.34 -0.04 1.46 1.30 1rl5A17 LYS 12 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 1rl5A17 LYS 12 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1rl5A17 LYS 12 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1rl5A17 LYS 12 HE2 -0.06 0.05 0.01 -0.04 2.99 2.95 1rl5A17 LYS 12 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1rl5A17 THR 13 H 0.07 0.08 0.15 -0.55 8.28 8.03 1rl5A17 THR 13 HA 0.08 0.18 0.74 -0.75 4.39 4.64 1rl5A17 THR 13 HB 0.05 -0.09 0.09 -0.04 4.32 4.33 1rl5A17 THR 13 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1rl5A17 CYS 14 H 0.04 0.57 0.26 -0.55 8.50 8.83 1rl5A17 CYS 14 HA 0.06 -0.00 0.48 -0.75 4.58 4.36 1rl5A17 CYS 14 HB2 0.03 0.09 0.14 -0.04 2.97 3.19 1rl5A17 CYS 14 HB3 0.04 -0.06 -0.21 -0.04 2.97 2.69 1rl5A17 PRO 15 HA 0.02 0.00 0.27 -0.51 4.44 4.22 1rl5A17 PRO 15 HB2 0.01 0.08 0.04 -0.04 2.28 2.37 1rl5A17 PRO 15 HB3 0.02 -0.01 0.14 -0.04 2.02 2.12 1rl5A17 PRO 15 HG2 0.03 -0.00 -0.01 -0.04 2.03 2.00 1rl5A17 PRO 15 HG3 0.04 0.01 0.08 -0.04 2.03 2.11 1rl5A17 PRO 15 HD2 0.06 -0.02 0.24 -0.04 3.68 3.91 1rl5A17 PRO 15 HD3 0.05 0.33 0.30 -0.04 3.65 4.29 1rl5A17 GLU 16 H 0.01 0.05 0.15 -0.55 8.60 8.26 1rl5A17 GLU 16 HA 0.00 0.14 0.48 -0.75 4.29 4.15 1rl5A17 GLU 16 HB2 0.00 -0.03 0.13 -0.04 2.09 2.16 1rl5A17 GLU 16 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 1rl5A17 GLU 16 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 1rl5A17 GLU 16 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 1rl5A17 GLY 17 H -0.00 0.18 0.15 -0.55 8.43 8.20 1rl5A17 GLY 17 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1rl5A17 GLY 17 HA3 -0.01 0.11 0.63 -0.51 4.01 4.22 1rl5A17 LYS 18 H -0.01 0.42 -0.70 -0.55 8.42 7.58 1rl5A17 LYS 18 HA -0.02 0.04 0.54 -0.75 4.32 4.13 1rl5A17 LYS 18 HB2 0.00 0.10 -0.28 -0.04 1.87 1.66 1rl5A17 LYS 18 HB3 -0.01 -0.01 -0.29 -0.04 1.79 1.44 1rl5A17 LYS 18 HG2 -0.08 -0.19 -0.27 -0.04 1.46 0.89 1rl5A17 LYS 18 HG3 -0.03 -0.05 -0.45 -0.04 1.46 0.88 1rl5A17 LYS 18 HD2 0.00 -0.02 -0.23 -0.04 1.69 1.41 1rl5A17 LYS 18 HD3 -0.06 0.01 -0.13 -0.04 1.68 1.46 1rl5A17 LYS 18 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 1rl5A17 LYS 18 HE3 0.00 0.02 -0.27 -0.04 2.99 2.70 1rl5A17 ASN 19 H -0.00 0.33 0.29 -0.55 8.53 8.61 1rl5A17 ASN 19 HA 0.01 0.22 0.81 -0.75 4.76 5.05 1rl5A17 ASN 19 HB2 0.00 0.03 -0.09 -0.04 2.88 2.78 1rl5A17 ASN 19 HB3 0.00 -0.04 0.10 -0.04 2.79 2.81 1rl5A17 ASN 19 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1rl5A17 ASN 19 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1rl5A17 LEU 20 H 0.01 0.17 0.37 -0.55 8.37 8.36 1rl5A17 LEU 20 HA 0.03 0.16 0.77 -0.75 4.35 4.55 1rl5A17 LEU 20 HB2 0.01 0.01 0.00 -0.04 1.64 1.62 1rl5A17 LEU 20 HB3 0.03 0.07 0.08 -0.04 1.64 1.79 1rl5A17 LEU 20 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 1rl5A17 LEU 20 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1rl5A17 LEU 20 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1rl5A17 CYS 21 H 0.05 0.83 0.41 -0.55 8.50 9.24 1rl5A17 CYS 21 HA 0.14 0.14 1.06 -0.75 4.58 5.16 1rl5A17 CYS 21 HB2 0.04 -0.05 -0.06 -0.04 2.97 2.86 1rl5A17 CYS 21 HB3 0.05 -0.02 -0.05 -0.04 2.97 2.91 1rl5A17 TYR 22 H 0.29 0.66 0.25 -0.55 8.29 8.94 1rl5A17 TYR 22 HA -0.01 0.31 1.03 -0.75 4.56 5.13 1rl5A17 TYR 22 HB2 0.00 0.05 -0.05 -0.04 3.06 3.03 1rl5A17 TYR 22 HB3 0.00 -0.08 -0.41 -0.04 2.98 2.45 1rl5A17 TYR 22 HD2 0.02 -0.00 -0.59 -0.04 7.15 6.54 1rl5A17 TYR 22 HE2 0.02 -0.08 -0.12 -0.04 6.85 6.63 1rl5A17 LYS 23 H -0.12 0.72 0.35 -0.55 8.42 8.82 1rl5A17 LYS 23 HA -0.55 0.11 0.79 -0.75 4.32 3.91 1rl5A17 LYS 23 HB2 -0.28 0.06 0.05 -0.04 1.87 1.66 1rl5A17 LYS 23 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.64 1rl5A17 LYS 23 HG2 -0.18 0.03 0.09 -0.04 1.46 1.36 1rl5A17 LYS 23 HG3 0.05 0.01 -0.10 -0.04 1.46 1.39 1rl5A17 LYS 23 HD2 0.03 -0.04 -0.36 -0.04 1.69 1.28 1rl5A17 LYS 23 HD3 0.02 -0.01 -0.53 -0.04 1.68 1.12 1rl5A17 LYS 23 HE2 0.15 -0.05 -0.19 -0.04 2.99 2.86 1rl5A17 LYS 23 HE3 0.21 0.08 -0.14 -0.04 2.99 3.09 1rl5A17 MET 24 H -0.45 0.78 0.36 -0.55 8.47 8.62 1rl5A17 MET 24 HA -0.69 0.35 1.31 -0.75 4.52 4.74 1rl5A17 MET 24 HB2 -0.20 -0.13 0.14 -0.04 2.15 1.92 1rl5A17 MET 24 HB3 -0.48 0.05 0.04 -0.04 2.03 1.60 1rl5A17 MET 24 HG2 0.04 0.05 -0.42 -0.04 2.63 2.26 1rl5A17 MET 24 HG3 -0.08 -0.05 -0.17 -0.04 2.56 2.22 1rl5A17 MET 24 HE3 0.24 -0.01 -0.09 -0.04 2.10 2.20 1rl5A17 PHE 25 H -0.46 0.78 0.39 -0.55 8.34 8.50 1rl5A17 PHE 25 HA -0.10 0.09 0.97 -0.75 4.62 4.83 1rl5A17 PHE 25 HB2 -0.08 -0.03 -0.03 -0.04 3.15 2.97 1rl5A17 PHE 25 HB3 -0.06 0.11 0.06 -0.04 3.06 3.13 1rl5A17 PHE 25 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 1rl5A17 PHE 25 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.22 1rl5A17 PHE 25 HZ -0.05 0.02 -0.09 -0.04 7.32 7.15 1rl5A17 MET 26 H 0.08 0.28 0.07 -0.55 8.47 8.36 1rl5A17 MET 26 HA -0.01 0.11 0.70 -0.75 4.52 4.57 1rl5A17 MET 26 HB2 0.01 0.10 -0.04 -0.04 2.15 2.18 1rl5A17 MET 26 HB3 0.01 -0.12 0.06 -0.04 2.03 1.93 1rl5A17 MET 26 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.52 1rl5A17 MET 26 HG3 0.01 0.09 0.01 -0.04 2.56 2.63 1rl5A17 MET 26 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 1rl5A17 MET 27 H 0.01 0.45 0.28 -0.55 8.47 8.66 1rl5A17 MET 27 HA 0.02 0.07 0.32 -0.75 4.52 4.18 1rl5A17 MET 27 HB2 0.01 0.00 0.18 -0.04 2.15 2.31 1rl5A17 MET 27 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.94 1rl5A17 MET 27 HG2 0.02 -0.04 -0.54 -0.04 2.63 2.03 1rl5A17 MET 27 HG3 0.02 0.09 -0.34 -0.04 2.56 2.29 1rl5A17 MET 27 HE3 0.04 -0.00 -0.16 -0.04 2.10 1.94 1rl5A17 SER 28 H 0.01 -0.01 -0.23 -0.55 8.46 7.68 1rl5A17 SER 28 HA 0.00 0.14 0.47 -0.75 4.49 4.35 1rl5A17 SER 28 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1rl5A17 SER 28 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1rl5A17 ASP 29 H -0.00 0.10 0.01 -0.55 8.40 7.96 1rl5A17 ASP 29 HA -0.02 0.09 0.48 -0.75 4.63 4.42 1rl5A17 ASP 29 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 1rl5A17 ASP 29 HB3 -0.02 0.09 0.25 -0.04 2.70 2.98 1rl5A17 LEU 30 H -0.02 0.56 0.17 -0.55 8.37 8.53 1rl5A17 LEU 30 HA -0.01 0.09 0.37 -0.75 4.35 4.05 1rl5A17 LEU 30 HB2 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1rl5A17 LEU 30 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 1rl5A17 LEU 30 HG 0.01 0.06 -0.34 -0.04 1.64 1.34 1rl5A17 LEU 30 HD13 0.00 0.02 0.13 -0.04 0.93 1.04 1rl5A17 LEU 30 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.80 1rl5A17 THR 31 H -0.07 0.02 -0.34 -0.55 8.28 7.34 1rl5A17 THR 31 HA -0.17 0.17 0.56 -0.75 4.39 4.19 1rl5A17 THR 31 HB -0.07 -0.01 0.03 -0.04 4.32 4.23 1rl5A17 THR 31 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 1rl5A17 ILE 32 H -0.12 0.29 -0.86 -0.55 8.25 7.02 1rl5A17 ILE 32 HA -0.09 0.18 0.78 -0.75 4.18 4.29 1rl5A17 ILE 32 HB -0.04 -0.13 -0.02 -0.04 1.89 1.66 1rl5A17 ILE 32 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 1rl5A17 ILE 32 HG13 -0.05 0.26 0.06 -0.04 1.21 1.43 1rl5A17 ILE 32 HG23 -0.02 0.02 0.01 -0.04 0.93 0.89 1rl5A17 ILE 32 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.68 1rl5A17 PRO 33 HA 0.20 0.01 0.44 -0.51 4.44 4.58 1rl5A17 PRO 33 HB2 0.05 0.06 -0.06 -0.04 2.28 2.29 1rl5A17 PRO 33 HB3 0.33 0.03 0.06 -0.04 2.02 2.40 1rl5A17 PRO 33 HG2 -0.12 0.05 -0.00 -0.04 2.03 1.92 1rl5A17 PRO 33 HG3 -0.56 0.05 -0.02 -0.04 2.03 1.45 1rl5A17 PRO 33 HD2 -0.09 0.11 0.11 -0.04 3.68 3.77 1rl5A17 PRO 33 HD3 -0.21 0.19 -0.23 -0.04 3.65 3.36 1rl5A17 VAL 34 H 0.16 0.34 0.40 -0.55 8.24 8.59 1rl5A17 VAL 34 HA 0.02 0.21 0.99 -0.75 4.13 4.60 1rl5A17 VAL 34 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1rl5A17 VAL 34 HG13 0.02 0.01 -0.20 -0.04 0.97 0.77 1rl5A17 VAL 34 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.83 1rl5A17 LYS 35 H -0.01 0.40 0.39 -0.55 8.42 8.64 1rl5A17 LYS 35 HA -0.03 0.20 0.94 -0.75 4.32 4.68 1rl5A17 LYS 35 HB2 -0.08 -0.07 0.07 -0.04 1.87 1.75 1rl5A17 LYS 35 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 1rl5A17 LYS 35 HG2 0.00 0.06 -0.83 -0.04 1.46 0.65 1rl5A17 LYS 35 HG3 -0.01 -0.03 -0.13 -0.04 1.46 1.26 1rl5A17 LYS 35 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 1rl5A17 LYS 35 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1rl5A17 LYS 35 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1rl5A17 LYS 35 HE3 0.02 0.08 -0.06 -0.04 2.99 3.00 1rl5A17 ARG 36 H -0.09 0.21 0.03 -0.55 8.46 8.06 1rl5A17 ARG 36 HA -0.36 0.12 0.82 -0.75 4.34 4.16 1rl5A17 ARG 36 HB2 -0.02 0.02 -0.24 -0.04 1.90 1.62 1rl5A17 ARG 36 HB3 -0.03 0.15 -0.15 -0.04 1.80 1.73 1rl5A17 ARG 36 HG2 0.01 -0.07 0.10 -0.04 1.67 1.67 1rl5A17 ARG 36 HG3 0.08 0.16 0.03 -0.04 1.67 1.90 1rl5A17 ARG 36 HD2 0.06 0.07 -0.14 -0.04 3.22 3.16 1rl5A17 ARG 36 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.09 1rl5A17 GLY 37 H -0.65 0.54 0.19 -0.55 8.43 7.96 1rl5A17 GLY 37 HA2 0.05 0.19 0.50 -0.51 4.01 4.25 1rl5A17 GLY 37 HA3 0.20 -0.04 0.39 -0.51 4.01 4.05 1rl5A17 CYS 38 H 0.30 0.16 0.18 -0.55 8.50 8.59 1rl5A17 CYS 38 HA 0.26 0.10 1.15 -0.75 4.58 5.34 1rl5A17 CYS 38 HB2 0.08 -0.06 -0.01 -0.04 2.97 2.94 1rl5A17 CYS 38 HB3 0.07 0.22 0.01 -0.04 2.97 3.23 1rl5A17 ILE 39 H 0.04 0.99 0.25 -0.55 8.25 8.99 1rl5A17 ILE 39 HA -0.19 0.11 0.54 -0.75 4.18 3.89 1rl5A17 ILE 39 HB -0.63 0.00 -0.47 -0.04 1.89 0.75 1rl5A17 ILE 39 HG12 -0.21 0.21 0.08 -0.04 1.49 1.53 1rl5A17 ILE 39 HG13 -0.26 -0.12 0.17 -0.04 1.21 0.96 1rl5A17 ILE 39 HG23 -0.03 -0.01 -0.50 -0.04 0.93 0.36 1rl5A17 ILE 39 HD13 -0.78 -0.00 -0.04 -0.04 0.88 0.02 1rl5A17 ASP 40 H -0.10 0.11 0.15 -0.55 8.40 8.01 1rl5A17 ASP 40 HA -0.03 0.06 0.98 -0.75 4.63 4.89 1rl5A17 ASP 40 HB2 -0.04 -0.02 -0.02 -0.04 2.71 2.59 1rl5A17 ASP 40 HB3 -0.03 0.42 0.22 -0.04 2.70 3.26 1rl5A17 VAL 41 H -0.07 0.08 0.14 -0.55 8.24 7.84 1rl5A17 VAL 41 HA -0.03 0.21 0.90 -0.75 4.13 4.46 1rl5A17 VAL 41 HB -0.05 0.02 -0.12 -0.04 2.12 1.92 1rl5A17 VAL 41 HG13 -0.03 0.02 0.01 -0.04 0.97 0.94 1rl5A17 VAL 41 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.72 1rl5A17 CYS 42 H -0.02 0.14 0.06 -0.55 8.50 8.13 1rl5A17 CYS 42 HA -0.00 0.11 0.40 -0.75 4.58 4.33 1rl5A17 CYS 42 HB2 0.00 -0.04 0.08 -0.04 2.97 2.98 1rl5A17 CYS 42 HB3 -0.01 -0.01 0.11 -0.04 2.97 3.02 1rl5A17 PRO 43 HA -0.12 0.00 0.32 -0.51 4.44 4.13 1rl5A17 PRO 43 HB2 -0.28 0.04 -0.10 -0.04 2.28 1.90 1rl5A17 PRO 43 HB3 -0.20 -0.01 0.05 -0.04 2.02 1.82 1rl5A17 PRO 43 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1rl5A17 PRO 43 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 1rl5A17 PRO 43 HD2 0.05 0.07 0.05 -0.04 3.68 3.80 1rl5A17 PRO 43 HD3 -0.02 0.24 0.30 -0.04 3.65 4.12 1rl5A17 LYS 44 H -0.19 0.06 0.12 -0.55 8.42 7.86 1rl5A17 LYS 44 HA -0.11 0.08 0.58 -0.75 4.32 4.11 1rl5A17 LYS 44 HB2 -0.13 -0.03 0.09 -0.04 1.87 1.75 1rl5A17 LYS 44 HB3 -0.08 0.06 0.08 -0.04 1.79 1.81 1rl5A17 LYS 44 HG2 -0.06 0.01 0.04 -0.04 1.46 1.40 1rl5A17 LYS 44 HG3 -0.08 0.05 0.00 -0.04 1.46 1.40 1rl5A17 LYS 44 HD2 -0.10 -0.04 0.07 -0.04 1.69 1.58 1rl5A17 LYS 44 HD3 -0.10 -0.01 0.06 -0.04 1.68 1.60 1rl5A17 LYS 44 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1rl5A17 LYS 44 HE3 -0.05 0.02 0.00 -0.04 2.99 2.93 1rl5A17 ASN 45 H -0.06 0.10 0.22 -0.55 8.53 8.25 1rl5A17 ASN 45 HA -0.03 0.12 0.63 -0.75 4.76 4.72 1rl5A17 ASN 45 HB2 0.07 -0.02 0.07 -0.04 2.88 2.96 1rl5A17 ASN 45 HB3 0.20 0.04 0.24 -0.04 2.79 3.24 1rl5A17 ASN 45 HD21 0.03 -0.05 0.10 -0.04 7.03 7.07 1rl5A17 ASN 45 HD22 0.04 0.06 0.09 -0.04 7.74 7.88 1rl5A17 SER 46 H 0.33 0.50 0.35 -0.55 8.46 9.09 1rl5A17 SER 46 HA 0.05 0.26 1.00 -0.75 4.49 5.05 1rl5A17 SER 46 HB2 0.07 -0.09 0.18 -0.04 3.95 4.08 1rl5A17 SER 46 HB3 0.09 0.12 -0.01 -0.04 3.93 4.08 1rl5A17 LEU 47 H 0.05 0.17 0.14 -0.55 8.37 8.18 1rl5A17 LEU 47 HA 0.04 0.21 0.59 -0.75 4.35 4.44 1rl5A17 LEU 47 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1rl5A17 LEU 47 HB3 0.02 0.03 0.18 -0.04 1.64 1.84 1rl5A17 LEU 47 HG 0.03 -0.03 -0.06 -0.04 1.64 1.53 1rl5A17 LEU 47 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 1rl5A17 LEU 47 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1rl5A17 LEU 48 H 0.07 -0.10 -0.58 -0.55 8.37 7.22 1rl5A17 LEU 48 HA 0.03 0.23 0.96 -0.75 4.35 4.81 1rl5A17 LEU 48 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1rl5A17 LEU 48 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1rl5A17 LEU 48 HG 0.03 -0.14 -0.28 -0.04 1.64 1.21 1rl5A17 LEU 48 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1rl5A17 LEU 48 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1rl5A17 VAL 49 H 0.08 0.01 0.10 -0.55 8.24 7.88 1rl5A17 VAL 49 HA -0.05 0.14 1.00 -0.75 4.13 4.47 1rl5A17 VAL 49 HB -0.04 -0.11 -0.01 -0.04 2.12 1.92 1rl5A17 VAL 49 HG13 -0.71 0.04 -0.16 -0.04 0.97 0.10 1rl5A17 VAL 49 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.66 1rl5A17 LYS 50 H -0.16 0.82 0.32 -0.55 8.42 8.85 1rl5A17 LYS 50 HA 0.11 0.13 1.03 -0.75 4.32 4.83 1rl5A17 LYS 50 HB2 0.04 0.02 -0.11 -0.04 1.87 1.78 1rl5A17 LYS 50 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 1rl5A17 LYS 50 HG2 0.06 0.02 -0.13 -0.04 1.46 1.36 1rl5A17 LYS 50 HG3 0.10 -0.07 0.14 -0.04 1.46 1.58 1rl5A17 LYS 50 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 1rl5A17 LYS 50 HD3 0.07 0.00 -0.05 -0.04 1.68 1.66 1rl5A17 LYS 50 HE2 0.06 -0.00 0.01 -0.04 2.99 3.01 1rl5A17 LYS 50 HE3 0.07 0.02 0.00 -0.04 2.99 3.05 1rl5A17 TYR 51 H 0.25 0.21 0.17 -0.55 8.29 8.38 1rl5A17 TYR 51 HA -0.25 0.35 1.20 -0.75 4.56 5.11 1rl5A17 TYR 51 HB2 -0.02 0.06 -0.00 -0.04 3.06 3.05 1rl5A17 TYR 51 HB3 -0.01 0.02 -0.05 -0.04 2.98 2.90 1rl5A17 TYR 51 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.99 1rl5A17 TYR 51 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 1rl5A17 VAL 52 H -0.27 0.75 0.37 -0.55 8.24 8.54 1rl5A17 VAL 52 HA 0.03 0.17 0.97 -0.75 4.13 4.54 1rl5A17 VAL 52 HB 0.02 -0.01 -0.06 -0.04 2.12 2.04 1rl5A17 VAL 52 HG13 0.08 0.01 0.04 -0.04 0.97 1.05 1rl5A17 VAL 52 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.67 1rl5A17 CYS 53 H 0.04 0.20 0.23 -0.55 8.50 8.42 1rl5A17 CYS 53 HA 0.07 0.31 1.16 -0.75 4.58 5.37 1rl5A17 CYS 53 HB2 0.04 -0.05 0.04 -0.04 2.97 2.96 1rl5A17 CYS 53 HB3 0.05 0.05 0.07 -0.04 2.97 3.10 1rl5A17 CYS 54 H 0.05 0.88 0.42 -0.55 8.50 9.31 1rl5A17 CYS 54 HA 0.03 0.12 0.64 -0.75 4.58 4.61 1rl5A17 CYS 54 HB2 0.02 -0.20 0.12 -0.04 2.97 2.87 1rl5A17 CYS 54 HB3 0.03 0.15 -0.07 -0.04 2.97 3.03 1rl5A17 ASN 55 H 0.02 0.09 0.22 -0.55 8.53 8.31 1rl5A17 ASN 55 HA 0.02 0.20 1.04 -0.75 4.76 5.27 1rl5A17 ASN 55 HB2 0.01 0.06 0.16 -0.04 2.88 3.06 1rl5A17 ASN 55 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 1rl5A17 ASN 55 HD21 0.01 -0.10 0.07 -0.04 7.03 6.98 1rl5A17 ASN 55 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1rl5A17 THR 56 H 0.01 -0.09 0.13 -0.55 8.28 7.78 1rl5A17 THR 56 HA -0.01 0.19 0.80 -0.75 4.39 4.61 1rl5A17 THR 56 HB -0.01 0.08 0.12 -0.04 4.32 4.47 1rl5A17 THR 56 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1rl5A17 ASP 57 H -0.03 0.08 0.16 -0.55 8.40 8.06 1rl5A17 ASP 57 HA -0.05 0.29 0.63 -0.75 4.63 4.75 1rl5A17 ASP 57 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 1rl5A17 ASP 57 HB3 -0.16 0.02 0.10 -0.04 2.70 2.62 1rl5A17 ARG 58 H -0.12 0.48 0.32 -0.55 8.46 8.59 1rl5A17 ARG 58 HA -0.04 -0.10 0.32 -0.75 4.34 3.76 1rl5A17 ARG 58 HB2 -0.08 0.05 -0.22 -0.04 1.90 1.61 1rl5A17 ARG 58 HB3 -0.04 0.04 0.14 -0.04 1.80 1.91 1rl5A17 ARG 58 HG2 -0.21 -0.02 -0.08 -0.04 1.67 1.31 1rl5A17 ARG 58 HG3 -0.35 -0.03 -0.11 -0.04 1.67 1.15 1rl5A17 ARG 58 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.15 1rl5A17 ARG 58 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.06 1rl5A17 CYS 59 H -0.01 0.03 -0.68 -0.55 8.50 7.29 1rl5A17 CYS 59 HA 0.00 0.15 0.57 -0.75 4.58 4.55 1rl5A17 CYS 59 HB2 0.02 -0.05 -0.09 -0.04 2.97 2.81 1rl5A17 CYS 59 HB3 0.00 -0.01 -0.22 -0.04 2.97 2.70 1rl5A17 ASN 60 H 0.02 0.02 -0.13 -0.55 8.53 7.88 1rl5A17 ASN 60 HA 0.05 0.27 0.56 -0.75 4.76 4.89 1rl5A17 ASN 60 HB2 -0.06 0.07 -0.07 -0.04 2.88 2.77 1rl5A17 ASN 60 HB3 -0.00 -0.09 -0.27 -0.04 2.79 2.39 1rl5A17 ASN 60 HD21 -0.04 -0.08 -0.18 -0.04 7.03 6.68 1rl5A17 ASN 60 HD22 0.00 0.02 -0.24 -0.04 7.74 7.49