============================================================================= 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 13.613 4.376 0.791 -99.200 -91.000 TYR 22 0.840 -1.256 -0.264 -2.746 -99.200 -91.000 PHE 25 1.000 -1.388 -5.076 5.774 -99.200 -91.000 TYR 51 0.840 -7.857 -3.921 -0.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl5A1 LEU 1 HA -0.00 -0.12 0.22 -0.75 4.35 3.69 1rl5A1 LEU 1 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 1rl5A1 LEU 1 HB3 0.02 0.02 0.07 -0.04 1.64 1.70 1rl5A1 LEU 1 HG 0.01 0.17 0.03 -0.04 1.64 1.80 1rl5A1 LEU 1 HD13 0.00 -0.04 -0.40 -0.04 0.93 0.44 1rl5A1 LEU 1 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 1rl5A1 LYS 2 H -0.02 0.10 0.14 -0.55 8.42 8.09 1rl5A1 LYS 2 HA 0.04 0.15 1.11 -0.75 4.32 4.86 1rl5A1 LYS 2 HB2 -0.02 -0.09 -0.00 -0.04 1.87 1.72 1rl5A1 LYS 2 HB3 0.15 0.15 -0.18 -0.04 1.79 1.87 1rl5A1 LYS 2 HG2 0.11 -0.07 -0.27 -0.04 1.46 1.18 1rl5A1 LYS 2 HG3 0.05 0.12 -0.36 -0.04 1.46 1.23 1rl5A1 LYS 2 HD2 0.04 0.08 -0.14 -0.04 1.69 1.63 1rl5A1 LYS 2 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.54 1rl5A1 LYS 2 HE2 0.17 -0.00 -0.10 -0.04 2.99 3.01 1rl5A1 LYS 2 HE3 0.09 -0.02 -0.08 -0.04 2.99 2.94 1rl5A1 CYS 3 H 0.05 0.54 0.27 -0.55 8.50 8.81 1rl5A1 CYS 3 HA -0.05 -0.16 0.94 -0.75 4.58 4.56 1rl5A1 CYS 3 HB2 0.01 0.03 -0.09 -0.04 2.97 2.88 1rl5A1 CYS 3 HB3 -0.02 0.23 0.05 -0.04 2.97 3.19 1rl5A1 ASN 4 H -0.01 0.26 0.06 -0.55 8.53 8.29 1rl5A1 ASN 4 HA 0.15 -0.08 0.49 -0.75 4.76 4.57 1rl5A1 ASN 4 HB2 -0.01 -0.00 -0.14 -0.04 2.88 2.69 1rl5A1 ASN 4 HB3 0.05 -0.03 -0.06 -0.04 2.79 2.70 1rl5A1 ASN 4 HD21 0.14 -0.01 -0.19 -0.04 7.03 6.92 1rl5A1 ASN 4 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 1rl5A1 LYS 5 H 0.03 0.45 0.24 -0.55 8.42 8.58 1rl5A1 LYS 5 HA -0.02 0.25 0.71 -0.75 4.32 4.51 1rl5A1 LYS 5 HB2 -0.00 0.09 0.13 -0.04 1.87 2.04 1rl5A1 LYS 5 HB3 -0.01 -0.18 0.22 -0.04 1.79 1.79 1rl5A1 LYS 5 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 1rl5A1 LYS 5 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 1rl5A1 LYS 5 HD2 0.01 0.14 -0.13 -0.04 1.69 1.67 1rl5A1 LYS 5 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1rl5A1 LYS 5 HE2 0.01 -0.06 0.08 -0.04 2.99 2.97 1rl5A1 LYS 5 HE3 0.01 0.08 0.14 -0.04 2.99 3.18 1rl5A1 LEU 6 H -0.03 0.09 0.17 -0.55 8.37 8.06 1rl5A1 LEU 6 HA -0.07 0.04 0.34 -0.75 4.35 3.90 1rl5A1 LEU 6 HB2 -0.03 -0.02 0.20 -0.04 1.64 1.76 1rl5A1 LEU 6 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.61 1rl5A1 LEU 6 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 1rl5A1 LEU 6 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 1rl5A1 LEU 6 HD23 -0.06 0.02 0.06 -0.04 0.89 0.88 1rl5A1 VAL 7 H -0.02 0.02 -0.25 -0.55 8.24 7.44 1rl5A1 VAL 7 HA -0.02 0.26 0.82 -0.75 4.13 4.44 1rl5A1 VAL 7 HB -0.01 -0.05 0.14 -0.04 2.12 2.15 1rl5A1 VAL 7 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.91 1rl5A1 VAL 7 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1rl5A1 PRO 8 HA 0.01 0.10 0.26 -0.51 4.44 4.30 1rl5A1 PRO 8 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1rl5A1 PRO 8 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1rl5A1 PRO 8 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 1rl5A1 PRO 8 HG3 -0.03 0.11 0.01 -0.04 2.03 2.07 1rl5A1 PRO 8 HD2 -0.01 0.02 0.17 -0.04 3.68 3.81 1rl5A1 PRO 8 HD3 -0.03 0.50 0.41 -0.04 3.65 4.49 1rl5A1 ILE 9 H 0.00 0.13 -0.78 -0.55 8.25 7.05 1rl5A1 ILE 9 HA 0.02 0.18 0.71 -0.75 4.18 4.34 1rl5A1 ILE 9 HB 0.00 -0.00 -0.02 -0.04 1.89 1.82 1rl5A1 ILE 9 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.43 1rl5A1 ILE 9 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 1rl5A1 ILE 9 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.82 1rl5A1 ILE 9 HD13 0.01 0.00 0.09 -0.04 0.88 0.94 1rl5A1 ALA 10 H 0.01 0.46 0.01 -0.55 8.40 8.34 1rl5A1 ALA 10 HA -0.09 0.10 0.61 -0.75 4.34 4.22 1rl5A1 ALA 10 HB3 -0.07 -0.01 -0.08 -0.04 1.41 1.21 1rl5A1 TYR 11 H -0.45 0.22 0.14 -0.55 8.29 7.65 1rl5A1 TYR 11 HA -0.01 0.08 1.02 -0.75 4.56 4.89 1rl5A1 TYR 11 HB2 -0.01 0.18 -0.54 -0.04 3.06 2.65 1rl5A1 TYR 11 HB3 -0.01 -0.03 -0.28 -0.04 2.98 2.62 1rl5A1 TYR 11 HD2 -0.00 0.06 -0.36 -0.04 7.15 6.81 1rl5A1 TYR 11 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 1rl5A1 LYS 12 H 0.14 0.53 0.24 -0.55 8.42 8.78 1rl5A1 LYS 12 HA 0.07 0.15 0.80 -0.75 4.32 4.58 1rl5A1 LYS 12 HB2 0.03 0.03 -0.00 -0.04 1.87 1.89 1rl5A1 LYS 12 HB3 0.03 -0.07 0.17 -0.04 1.79 1.88 1rl5A1 LYS 12 HG2 -0.06 0.25 -0.21 -0.04 1.46 1.39 1rl5A1 LYS 12 HG3 -0.02 -0.05 -0.26 -0.04 1.46 1.09 1rl5A1 LYS 12 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1rl5A1 LYS 12 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1rl5A1 LYS 12 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 1rl5A1 LYS 12 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1rl5A1 THR 13 H 0.05 0.08 0.15 -0.55 8.28 8.01 1rl5A1 THR 13 HA 0.06 0.13 0.76 -0.75 4.39 4.58 1rl5A1 THR 13 HB 0.04 -0.10 0.11 -0.04 4.32 4.34 1rl5A1 THR 13 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1rl5A1 CYS 14 H 0.04 0.55 0.34 -0.55 8.50 8.88 1rl5A1 CYS 14 HA 0.05 -0.01 0.52 -0.75 4.58 4.38 1rl5A1 CYS 14 HB2 0.04 0.10 0.17 -0.04 2.97 3.24 1rl5A1 CYS 14 HB3 0.05 0.07 -0.04 -0.04 2.97 3.01 1rl5A1 PRO 15 HA 0.02 -0.01 0.32 -0.51 4.44 4.26 1rl5A1 PRO 15 HB2 0.02 0.08 0.02 -0.04 2.28 2.35 1rl5A1 PRO 15 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1rl5A1 PRO 15 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 1rl5A1 PRO 15 HG3 0.05 -0.00 0.10 -0.04 2.03 2.13 1rl5A1 PRO 15 HD2 0.06 0.03 0.25 -0.04 3.68 3.97 1rl5A1 PRO 15 HD3 0.05 0.17 0.25 -0.04 3.65 4.07 1rl5A1 GLU 16 H 0.01 0.06 0.15 -0.55 8.60 8.28 1rl5A1 GLU 16 HA 0.01 0.13 0.46 -0.75 4.29 4.14 1rl5A1 GLU 16 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1rl5A1 GLU 16 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 1rl5A1 GLU 16 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 1rl5A1 GLU 16 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1rl5A1 GLY 17 H 0.01 0.17 0.10 -0.55 8.43 8.16 1rl5A1 GLY 17 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1rl5A1 GLY 17 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 1rl5A1 LYS 18 H 0.02 0.42 -0.93 -0.55 8.42 7.37 1rl5A1 LYS 18 HA 0.01 0.06 0.76 -0.75 4.32 4.41 1rl5A1 LYS 18 HB2 0.03 0.06 -0.19 -0.04 1.87 1.73 1rl5A1 LYS 18 HB3 0.03 0.00 -0.42 -0.04 1.79 1.36 1rl5A1 LYS 18 HG2 -0.01 -0.17 -0.32 -0.04 1.46 0.92 1rl5A1 LYS 18 HG3 0.00 -0.00 -0.50 -0.04 1.46 0.92 1rl5A1 LYS 18 HD2 0.01 0.02 -0.14 -0.04 1.69 1.54 1rl5A1 LYS 18 HD3 -0.01 0.09 -0.10 -0.04 1.68 1.62 1rl5A1 LYS 18 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1rl5A1 LYS 18 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1rl5A1 ASN 19 H 0.02 0.13 0.15 -0.55 8.53 8.28 1rl5A1 ASN 19 HA 0.03 0.31 0.91 -0.75 4.76 5.24 1rl5A1 ASN 19 HB2 0.02 -0.03 -0.03 -0.04 2.88 2.80 1rl5A1 ASN 19 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1rl5A1 ASN 19 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1rl5A1 ASN 19 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1rl5A1 LEU 20 H 0.04 0.24 0.20 -0.55 8.37 8.31 1rl5A1 LEU 20 HA 0.04 0.19 0.92 -0.75 4.35 4.74 1rl5A1 LEU 20 HB2 0.04 0.15 0.01 -0.04 1.64 1.80 1rl5A1 LEU 20 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.55 1rl5A1 LEU 20 HG 0.02 -0.06 -0.07 -0.04 1.64 1.49 1rl5A1 LEU 20 HD13 0.02 0.06 -0.04 -0.04 0.93 0.93 1rl5A1 LEU 20 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1rl5A1 CYS 21 H 0.06 0.75 0.42 -0.55 8.50 9.18 1rl5A1 CYS 21 HA 0.12 0.13 1.08 -0.75 4.58 5.16 1rl5A1 CYS 21 HB2 0.03 0.15 0.14 -0.04 2.97 3.25 1rl5A1 CYS 21 HB3 0.01 -0.04 0.02 -0.04 2.97 2.92 1rl5A1 TYR 22 H 0.10 0.75 0.34 -0.55 8.29 8.94 1rl5A1 TYR 22 HA 0.06 0.34 1.05 -0.75 4.56 5.25 1rl5A1 TYR 22 HB2 0.08 -0.01 -0.10 -0.04 3.06 2.99 1rl5A1 TYR 22 HB3 0.05 -0.06 -0.38 -0.04 2.98 2.55 1rl5A1 TYR 22 HD2 0.03 -0.04 -0.61 -0.04 7.15 6.49 1rl5A1 TYR 22 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 1rl5A1 LYS 23 H 0.13 0.61 0.33 -0.55 8.42 8.94 1rl5A1 LYS 23 HA -0.45 0.13 0.81 -0.75 4.32 4.05 1rl5A1 LYS 23 HB2 -0.40 0.06 0.06 -0.04 1.87 1.55 1rl5A1 LYS 23 HB3 -0.18 -0.01 -0.04 -0.04 1.79 1.52 1rl5A1 LYS 23 HG2 0.15 0.20 0.06 -0.04 1.46 1.83 1rl5A1 LYS 23 HG3 0.51 -0.02 -0.04 -0.04 1.46 1.87 1rl5A1 LYS 23 HD2 0.03 -0.03 -0.26 -0.04 1.69 1.38 1rl5A1 LYS 23 HD3 0.08 -0.03 -0.38 -0.04 1.68 1.30 1rl5A1 LYS 23 HE2 0.10 -0.01 -0.17 -0.04 2.99 2.87 1rl5A1 LYS 23 HE3 0.26 -0.05 -0.11 -0.04 2.99 3.06 1rl5A1 MET 24 H -0.42 0.50 0.29 -0.55 8.47 8.30 1rl5A1 MET 24 HA -0.10 0.46 1.22 -0.75 4.52 5.34 1rl5A1 MET 24 HB2 -0.26 -0.11 0.05 -0.04 2.15 1.79 1rl5A1 MET 24 HB3 -0.51 -0.00 -0.08 -0.04 2.03 1.39 1rl5A1 MET 24 HG2 -0.90 0.03 -0.19 -0.04 2.63 1.53 1rl5A1 MET 24 HG3 0.05 -0.11 -0.35 -0.04 2.56 2.11 1rl5A1 MET 24 HE3 -0.22 0.00 -0.13 -0.04 2.10 1.71 1rl5A1 PHE 25 H 0.18 0.58 0.34 -0.55 8.34 8.89 1rl5A1 PHE 25 HA -0.07 0.01 0.97 -0.75 4.62 4.78 1rl5A1 PHE 25 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.10 1rl5A1 PHE 25 HB3 -0.03 0.16 -0.02 -0.04 3.06 3.12 1rl5A1 PHE 25 HD2 -0.04 0.18 -0.08 -0.04 7.28 7.30 1rl5A1 PHE 25 HE2 -0.03 0.10 -0.12 -0.04 7.38 7.30 1rl5A1 PHE 25 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1rl5A1 MET 26 H 0.03 0.21 0.03 -0.55 8.47 8.20 1rl5A1 MET 26 HA 0.02 0.10 0.57 -0.75 4.52 4.46 1rl5A1 MET 26 HB2 0.01 0.07 -0.01 -0.04 2.15 2.18 1rl5A1 MET 26 HB3 0.01 -0.11 0.06 -0.04 2.03 1.95 1rl5A1 MET 26 HG2 -0.01 -0.00 -0.03 -0.04 2.63 2.55 1rl5A1 MET 26 HG3 -0.03 -0.07 -0.05 -0.04 2.56 2.36 1rl5A1 MET 26 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1rl5A1 MET 27 H 0.03 0.31 0.26 -0.55 8.47 8.52 1rl5A1 MET 27 HA 0.03 0.09 0.36 -0.75 4.52 4.25 1rl5A1 MET 27 HB2 0.02 -0.10 0.22 -0.04 2.15 2.25 1rl5A1 MET 27 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 1rl5A1 MET 27 HG2 0.04 0.06 -0.09 -0.04 2.63 2.60 1rl5A1 MET 27 HG3 0.03 0.05 0.15 -0.04 2.56 2.75 1rl5A1 MET 27 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.94 1rl5A1 SER 28 H 0.02 -0.03 -0.24 -0.55 8.46 7.66 1rl5A1 SER 28 HA 0.01 0.10 0.39 -0.75 4.49 4.25 1rl5A1 SER 28 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1rl5A1 SER 28 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1rl5A1 ASP 29 H 0.02 0.09 -0.01 -0.55 8.40 7.95 1rl5A1 ASP 29 HA 0.02 0.08 0.53 -0.75 4.63 4.50 1rl5A1 ASP 29 HB2 0.01 -0.04 0.17 -0.04 2.71 2.81 1rl5A1 ASP 29 HB3 0.02 0.22 0.31 -0.04 2.70 3.20 1rl5A1 LEU 30 H 0.03 0.56 0.14 -0.55 8.37 8.55 1rl5A1 LEU 30 HA 0.10 0.14 0.32 -0.75 4.35 4.15 1rl5A1 LEU 30 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 1rl5A1 LEU 30 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.56 1rl5A1 LEU 30 HG 0.03 0.12 -0.16 -0.04 1.64 1.60 1rl5A1 LEU 30 HD13 0.01 0.02 0.07 -0.04 0.93 0.99 1rl5A1 LEU 30 HD23 0.04 -0.10 -0.26 -0.04 0.89 0.53 1rl5A1 THR 31 H 0.03 -0.03 -0.38 -0.55 8.28 7.36 1rl5A1 THR 31 HA 0.03 0.16 0.59 -0.75 4.39 4.42 1rl5A1 THR 31 HB 0.02 -0.06 0.06 -0.04 4.32 4.29 1rl5A1 THR 31 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 1rl5A1 ILE 32 H 0.06 0.25 -0.40 -0.55 8.25 7.61 1rl5A1 ILE 32 HA 0.05 0.21 0.88 -0.75 4.18 4.56 1rl5A1 ILE 32 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 1rl5A1 ILE 32 HG12 0.02 0.14 -0.47 -0.04 1.49 1.14 1rl5A1 ILE 32 HG13 0.02 -0.17 -0.17 -0.04 1.21 0.84 1rl5A1 ILE 32 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 1rl5A1 ILE 32 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1rl5A1 PRO 33 HA -0.20 0.00 0.42 -0.51 4.44 4.16 1rl5A1 PRO 33 HB2 -0.23 0.02 -0.04 -0.04 2.28 1.98 1rl5A1 PRO 33 HB3 -0.69 0.11 0.15 -0.04 2.02 1.55 1rl5A1 PRO 33 HG2 -0.08 0.03 0.03 -0.04 2.03 1.98 1rl5A1 PRO 33 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 1rl5A1 PRO 33 HD2 -0.01 0.08 0.16 -0.04 3.68 3.88 1rl5A1 PRO 33 HD3 0.11 0.24 0.02 -0.04 3.65 3.98 1rl5A1 VAL 34 H -0.32 0.53 0.44 -0.55 8.24 8.35 1rl5A1 VAL 34 HA -0.09 0.24 1.00 -0.75 4.13 4.52 1rl5A1 VAL 34 HB -0.06 -0.04 0.01 -0.04 2.12 1.99 1rl5A1 VAL 34 HG13 -0.15 -0.03 -0.22 -0.04 0.97 0.53 1rl5A1 VAL 34 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1rl5A1 LYS 35 H -0.30 0.39 0.34 -0.55 8.42 8.29 1rl5A1 LYS 35 HA -0.12 0.20 0.83 -0.75 4.32 4.47 1rl5A1 LYS 35 HB2 -0.06 -0.10 0.01 -0.04 1.87 1.67 1rl5A1 LYS 35 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 1rl5A1 LYS 35 HG2 -0.10 -0.19 -0.69 -0.04 1.46 0.44 1rl5A1 LYS 35 HG3 -0.03 -0.02 -0.16 -0.04 1.46 1.21 1rl5A1 LYS 35 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1rl5A1 LYS 35 HD3 -0.03 0.26 0.14 -0.04 1.68 2.00 1rl5A1 LYS 35 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.02 1rl5A1 LYS 35 HE3 -0.03 -0.10 -0.13 -0.04 2.99 2.69 1rl5A1 ARG 36 H -0.19 0.20 0.04 -0.55 8.46 7.97 1rl5A1 ARG 36 HA -0.54 0.16 0.83 -0.75 4.34 4.04 1rl5A1 ARG 36 HB2 -0.18 -0.03 -0.19 -0.04 1.90 1.46 1rl5A1 ARG 36 HB3 -0.18 0.16 -0.22 -0.04 1.80 1.52 1rl5A1 ARG 36 HG2 -0.28 -0.01 0.19 -0.04 1.67 1.52 1rl5A1 ARG 36 HG3 -0.32 0.04 -0.13 -0.04 1.67 1.22 1rl5A1 ARG 36 HD2 -0.13 0.08 -0.08 -0.04 3.22 3.05 1rl5A1 ARG 36 HD3 -0.11 0.02 -0.14 -0.04 3.22 2.95 1rl5A1 GLY 37 H -1.08 0.57 0.23 -0.55 8.43 7.59 1rl5A1 GLY 37 HA2 -0.06 0.17 0.51 -0.51 4.01 4.11 1rl5A1 GLY 37 HA3 0.11 -0.03 0.40 -0.51 4.01 3.98 1rl5A1 CYS 38 H 0.30 0.18 0.22 -0.55 8.50 8.65 1rl5A1 CYS 38 HA 0.27 0.08 1.18 -0.75 4.58 5.36 1rl5A1 CYS 38 HB2 0.10 -0.05 0.03 -0.04 2.97 3.01 1rl5A1 CYS 38 HB3 0.09 0.31 0.01 -0.04 2.97 3.34 1rl5A1 ILE 39 H 0.13 0.88 0.18 -0.55 8.25 8.89 1rl5A1 ILE 39 HA -0.04 0.12 0.60 -0.75 4.18 4.11 1rl5A1 ILE 39 HB -0.36 -0.01 -0.42 -0.04 1.89 1.06 1rl5A1 ILE 39 HG12 -0.10 0.04 0.08 -0.04 1.49 1.47 1rl5A1 ILE 39 HG13 -0.13 -0.03 0.16 -0.04 1.21 1.17 1rl5A1 ILE 39 HG23 0.02 -0.00 -0.42 -0.04 0.93 0.49 1rl5A1 ILE 39 HD13 -0.39 -0.01 -0.05 -0.04 0.88 0.39 1rl5A1 ASP 40 H -0.03 0.08 0.13 -0.55 8.40 8.02 1rl5A1 ASP 40 HA 0.01 0.09 0.99 -0.75 4.63 4.97 1rl5A1 ASP 40 HB2 -0.00 0.01 0.05 -0.04 2.71 2.73 1rl5A1 ASP 40 HB3 -0.00 0.19 0.03 -0.04 2.70 2.87 1rl5A1 VAL 41 H -0.03 0.04 0.13 -0.55 8.24 7.83 1rl5A1 VAL 41 HA -0.00 0.21 0.88 -0.75 4.13 4.47 1rl5A1 VAL 41 HB -0.03 0.02 -0.11 -0.04 2.12 1.96 1rl5A1 VAL 41 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1rl5A1 VAL 41 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1rl5A1 CYS 42 H 0.00 0.14 0.07 -0.55 8.50 8.16 1rl5A1 CYS 42 HA 0.03 0.12 0.42 -0.75 4.58 4.40 1rl5A1 CYS 42 HB2 0.02 -0.02 0.07 -0.04 2.97 3.00 1rl5A1 CYS 42 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99 1rl5A1 PRO 43 HA -0.11 0.03 0.36 -0.51 4.44 4.21 1rl5A1 PRO 43 HB2 -0.26 0.03 -0.12 -0.04 2.28 1.88 1rl5A1 PRO 43 HB3 -0.16 0.01 0.02 -0.04 2.02 1.84 1rl5A1 PRO 43 HG2 0.07 -0.01 -0.06 -0.04 2.03 1.99 1rl5A1 PRO 43 HG3 -0.07 0.09 0.00 -0.04 2.03 2.01 1rl5A1 PRO 43 HD2 0.13 0.04 0.02 -0.04 3.68 3.83 1rl5A1 PRO 43 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 1rl5A1 LYS 44 H -0.21 0.07 0.12 -0.55 8.42 7.85 1rl5A1 LYS 44 HA -0.13 0.07 0.52 -0.75 4.32 4.03 1rl5A1 LYS 44 HB2 -0.15 -0.03 0.08 -0.04 1.87 1.72 1rl5A1 LYS 44 HB3 -0.09 0.06 0.08 -0.04 1.79 1.79 1rl5A1 LYS 44 HG2 -0.09 0.01 0.04 -0.04 1.46 1.37 1rl5A1 LYS 44 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.38 1rl5A1 LYS 44 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 1rl5A1 LYS 44 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1rl5A1 LYS 44 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 1rl5A1 LYS 44 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1rl5A1 ASN 45 H -0.08 0.10 0.23 -0.55 8.53 8.24 1rl5A1 ASN 45 HA -0.04 0.09 0.66 -0.75 4.76 4.72 1rl5A1 ASN 45 HB2 0.06 0.00 0.06 -0.04 2.88 2.96 1rl5A1 ASN 45 HB3 0.19 0.01 0.27 -0.04 2.79 3.23 1rl5A1 ASN 45 HD21 0.02 -0.05 0.12 -0.04 7.03 7.08 1rl5A1 ASN 45 HD22 0.03 0.05 0.08 -0.04 7.74 7.86 1rl5A1 SER 46 H 0.25 0.51 0.36 -0.55 8.46 9.03 1rl5A1 SER 46 HA 0.04 0.26 0.99 -0.75 4.49 5.03 1rl5A1 SER 46 HB2 0.07 -0.09 0.19 -0.04 3.95 4.08 1rl5A1 SER 46 HB3 0.07 0.12 -0.01 -0.04 3.93 4.07 1rl5A1 LEU 47 H 0.04 0.17 0.15 -0.55 8.37 8.18 1rl5A1 LEU 47 HA 0.04 0.21 0.55 -0.75 4.35 4.39 1rl5A1 LEU 47 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 1rl5A1 LEU 47 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 1rl5A1 LEU 47 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1rl5A1 LEU 47 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 1rl5A1 LEU 47 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1rl5A1 LEU 48 H 0.08 -0.11 -0.49 -0.55 8.37 7.30 1rl5A1 LEU 48 HA 0.04 0.22 0.92 -0.75 4.35 4.78 1rl5A1 LEU 48 HB2 0.07 -0.03 0.07 -0.04 1.64 1.71 1rl5A1 LEU 48 HB3 0.04 0.00 0.03 -0.04 1.64 1.67 1rl5A1 LEU 48 HG 0.04 -0.05 -0.28 -0.04 1.64 1.31 1rl5A1 LEU 48 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1rl5A1 LEU 48 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1rl5A1 VAL 49 H 0.12 0.01 0.06 -0.55 8.24 7.89 1rl5A1 VAL 49 HA 0.05 0.35 0.97 -0.75 4.13 4.74 1rl5A1 VAL 49 HB -0.08 0.04 -0.22 -0.04 2.12 1.83 1rl5A1 VAL 49 HG13 0.02 -0.05 -0.27 -0.04 0.97 0.62 1rl5A1 VAL 49 HG23 -0.10 -0.02 -0.16 -0.04 0.95 0.63 1rl5A1 LYS 50 H 0.09 0.69 0.31 -0.55 8.42 8.95 1rl5A1 LYS 50 HA 0.24 0.11 1.04 -0.75 4.32 4.95 1rl5A1 LYS 50 HB2 0.07 0.03 -0.04 -0.04 1.87 1.89 1rl5A1 LYS 50 HB3 0.07 0.03 0.10 -0.04 1.79 1.94 1rl5A1 LYS 50 HG2 0.05 0.03 -0.21 -0.04 1.46 1.29 1rl5A1 LYS 50 HG3 0.12 -0.04 0.09 -0.04 1.46 1.60 1rl5A1 LYS 50 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1rl5A1 LYS 50 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 1rl5A1 LYS 50 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1rl5A1 LYS 50 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1rl5A1 TYR 51 H 0.46 0.15 0.19 -0.55 8.29 8.54 1rl5A1 TYR 51 HA 0.20 0.21 0.94 -0.75 4.56 5.15 1rl5A1 TYR 51 HB2 0.08 0.06 -0.03 -0.04 3.06 3.13 1rl5A1 TYR 51 HB3 0.11 0.00 -0.13 -0.04 2.98 2.93 1rl5A1 TYR 51 HD2 0.08 -0.06 -0.10 -0.04 7.15 7.03 1rl5A1 TYR 51 HE2 0.04 -0.05 -0.08 -0.04 6.85 6.71 1rl5A1 VAL 52 H 0.27 0.51 0.31 -0.55 8.24 8.78 1rl5A1 VAL 52 HA 0.15 0.12 0.93 -0.75 4.13 4.57 1rl5A1 VAL 52 HB 0.36 0.10 0.08 -0.04 2.12 2.62 1rl5A1 VAL 52 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.87 1rl5A1 VAL 52 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 1rl5A1 CYS 53 H 0.10 0.14 0.17 -0.55 8.50 8.37 1rl5A1 CYS 53 HA 0.14 0.33 1.11 -0.75 4.58 5.40 1rl5A1 CYS 53 HB2 0.07 -0.04 0.02 -0.04 2.97 2.98 1rl5A1 CYS 53 HB3 0.08 0.03 0.05 -0.04 2.97 3.09 1rl5A1 CYS 54 H 0.07 0.72 0.36 -0.55 8.50 9.10 1rl5A1 CYS 54 HA 0.04 0.06 0.60 -0.75 4.58 4.52 1rl5A1 CYS 54 HB2 0.02 -0.13 0.02 -0.04 2.97 2.84 1rl5A1 CYS 54 HB3 0.04 0.16 -0.06 -0.04 2.97 3.07 1rl5A1 ASN 55 H 0.02 0.16 0.16 -0.55 8.53 8.33 1rl5A1 ASN 55 HA 0.02 0.22 0.96 -0.75 4.76 5.21 1rl5A1 ASN 55 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1rl5A1 ASN 55 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 1rl5A1 ASN 55 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1rl5A1 ASN 55 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 1rl5A1 THR 56 H 0.01 -0.05 -0.13 -0.55 8.28 7.57 1rl5A1 THR 56 HA -0.01 0.17 0.77 -0.75 4.39 4.57 1rl5A1 THR 56 HB -0.01 0.10 0.08 -0.04 4.32 4.44 1rl5A1 THR 56 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1rl5A1 ASP 57 H -0.03 0.08 0.15 -0.55 8.40 8.05 1rl5A1 ASP 57 HA -0.05 0.27 0.63 -0.75 4.63 4.73 1rl5A1 ASP 57 HB2 -0.10 -0.01 -0.02 -0.04 2.71 2.54 1rl5A1 ASP 57 HB3 -0.11 0.08 0.20 -0.04 2.70 2.83 1rl5A1 ARG 58 H -0.13 0.58 0.39 -0.55 8.46 8.75 1rl5A1 ARG 58 HA -0.09 -0.10 0.33 -0.75 4.34 3.72 1rl5A1 ARG 58 HB2 -0.13 0.07 -0.20 -0.04 1.90 1.59 1rl5A1 ARG 58 HB3 -0.10 0.03 0.14 -0.04 1.80 1.83 1rl5A1 ARG 58 HG2 -0.40 0.01 -0.09 -0.04 1.67 1.15 1rl5A1 ARG 58 HG3 -0.46 0.02 -0.08 -0.04 1.67 1.11 1rl5A1 ARG 58 HD2 -0.60 -0.01 -0.09 -0.04 3.22 2.48 1rl5A1 ARG 58 HD3 -0.23 -0.01 -0.14 -0.04 3.22 2.81 1rl5A1 CYS 59 H -0.03 0.06 -0.50 -0.55 8.50 7.47 1rl5A1 CYS 59 HA -0.01 0.16 0.55 -0.75 4.58 4.52 1rl5A1 CYS 59 HB2 0.01 -0.03 -0.10 -0.04 2.97 2.80 1rl5A1 CYS 59 HB3 -0.01 -0.02 -0.25 -0.04 2.97 2.65 1rl5A1 ASN 60 H -0.03 0.04 -0.11 -0.55 8.53 7.89 1rl5A1 ASN 60 HA -0.03 0.30 0.65 -0.75 4.76 4.93 1rl5A1 ASN 60 HB2 -0.18 0.04 0.03 -0.04 2.88 2.73 1rl5A1 ASN 60 HB3 -0.07 -0.03 -0.25 -0.04 2.79 2.39 1rl5A1 ASN 60 HD21 -0.18 -0.09 -0.13 -0.04 7.03 6.59 1rl5A1 ASN 60 HD22 -0.11 0.05 -0.14 -0.04 7.74 7.50