============================================================================= 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 14.309 3.882 -0.180 -99.200 -91.000 TYR 22 0.840 -1.427 -0.364 -2.970 -99.200 -91.000 PHE 25 1.000 -0.227 -6.087 5.541 -99.200 -91.000 TYR 51 0.840 -7.711 -4.509 -0.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rl5A12 LEU 1 HA 0.01 -0.14 0.23 -0.75 4.35 3.70 1rl5A12 LEU 1 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 1rl5A12 LEU 1 HB3 0.02 0.02 -0.14 -0.04 1.64 1.50 1rl5A12 LEU 1 HG 0.01 -0.09 0.06 -0.04 1.64 1.58 1rl5A12 LEU 1 HD13 0.02 0.10 0.11 -0.04 0.93 1.12 1rl5A12 LEU 1 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1rl5A12 LYS 2 H 0.01 0.07 0.13 -0.55 8.42 8.08 1rl5A12 LYS 2 HA 0.06 0.21 1.09 -0.75 4.32 4.93 1rl5A12 LYS 2 HB2 -0.00 -0.10 0.03 -0.04 1.87 1.76 1rl5A12 LYS 2 HB3 0.16 0.12 -0.05 -0.04 1.79 1.97 1rl5A12 LYS 2 HG2 0.07 0.05 -0.21 -0.04 1.46 1.32 1rl5A12 LYS 2 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.30 1rl5A12 LYS 2 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.64 1rl5A12 LYS 2 HD3 0.17 0.00 -0.13 -0.04 1.68 1.67 1rl5A12 LYS 2 HE2 0.04 0.04 -0.07 -0.04 2.99 2.96 1rl5A12 LYS 2 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1rl5A12 CYS 3 H 0.08 0.64 0.30 -0.55 8.50 8.97 1rl5A12 CYS 3 HA -0.00 -0.13 0.91 -0.75 4.58 4.60 1rl5A12 CYS 3 HB2 0.02 0.03 -0.11 -0.04 2.97 2.88 1rl5A12 CYS 3 HB3 -0.00 0.23 0.01 -0.04 2.97 3.17 1rl5A12 ASN 4 H 0.01 0.19 0.05 -0.55 8.53 8.23 1rl5A12 ASN 4 HA 0.14 -0.05 0.48 -0.75 4.76 4.58 1rl5A12 ASN 4 HB2 0.01 0.04 -0.18 -0.04 2.88 2.70 1rl5A12 ASN 4 HB3 0.05 -0.08 -0.06 -0.04 2.79 2.66 1rl5A12 ASN 4 HD21 0.03 0.02 -0.10 -0.04 7.03 6.94 1rl5A12 ASN 4 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.63 1rl5A12 LYS 5 H 0.04 0.64 0.34 -0.55 8.42 8.89 1rl5A12 LYS 5 HA -0.02 0.22 0.69 -0.75 4.32 4.46 1rl5A12 LYS 5 HB2 -0.00 0.14 0.18 -0.04 1.87 2.15 1rl5A12 LYS 5 HB3 -0.02 -0.21 0.22 -0.04 1.79 1.74 1rl5A12 LYS 5 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.21 1rl5A12 LYS 5 HG3 -0.01 -0.05 -0.37 -0.04 1.46 0.98 1rl5A12 LYS 5 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.51 1rl5A12 LYS 5 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1rl5A12 LYS 5 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 1rl5A12 LYS 5 HE3 -0.01 0.13 0.00 -0.04 2.99 3.07 1rl5A12 LEU 6 H -0.03 0.12 0.16 -0.55 8.37 8.07 1rl5A12 LEU 6 HA -0.08 0.02 0.29 -0.75 4.35 3.83 1rl5A12 LEU 6 HB2 -0.04 -0.02 0.18 -0.04 1.64 1.73 1rl5A12 LEU 6 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.56 1rl5A12 LEU 6 HG -0.04 -0.02 0.05 -0.04 1.64 1.59 1rl5A12 LEU 6 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.81 1rl5A12 LEU 6 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 1rl5A12 VAL 7 H -0.02 0.05 -0.50 -0.55 8.24 7.22 1rl5A12 VAL 7 HA -0.02 0.29 0.84 -0.75 4.13 4.48 1rl5A12 VAL 7 HB -0.01 -0.07 -0.03 -0.04 2.12 1.97 1rl5A12 VAL 7 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 1rl5A12 VAL 7 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 1rl5A12 PRO 8 HA 0.03 0.08 0.30 -0.51 4.44 4.35 1rl5A12 PRO 8 HB2 0.02 0.02 0.03 -0.04 2.28 2.30 1rl5A12 PRO 8 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1rl5A12 PRO 8 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1rl5A12 PRO 8 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 1rl5A12 PRO 8 HD2 0.00 0.08 0.13 -0.04 3.68 3.85 1rl5A12 PRO 8 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 1rl5A12 ILE 9 H 0.02 0.11 -0.76 -0.55 8.25 7.08 1rl5A12 ILE 9 HA 0.04 0.19 0.72 -0.75 4.18 4.38 1rl5A12 ILE 9 HB 0.01 -0.05 -0.03 -0.04 1.89 1.79 1rl5A12 ILE 9 HG12 0.01 -0.00 0.05 -0.04 1.49 1.51 1rl5A12 ILE 9 HG13 0.02 0.05 -0.02 -0.04 1.21 1.22 1rl5A12 ILE 9 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1rl5A12 ILE 9 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1rl5A12 ALA 10 H 0.05 0.41 -0.03 -0.55 8.40 8.29 1rl5A12 ALA 10 HA -0.03 0.12 0.64 -0.75 4.34 4.32 1rl5A12 ALA 10 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 1rl5A12 TYR 11 H -0.35 0.26 0.15 -0.55 8.29 7.80 1rl5A12 TYR 11 HA -0.01 0.11 0.95 -0.75 4.56 4.85 1rl5A12 TYR 11 HB2 -0.01 0.25 -0.26 -0.04 3.06 3.00 1rl5A12 TYR 11 HB3 -0.01 -0.07 -0.24 -0.04 2.98 2.62 1rl5A12 TYR 11 HD2 -0.00 0.05 -0.28 -0.04 7.15 6.88 1rl5A12 TYR 11 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1rl5A12 LYS 12 H 0.11 0.50 0.20 -0.55 8.42 8.68 1rl5A12 LYS 12 HA -0.01 0.15 0.81 -0.75 4.32 4.52 1rl5A12 LYS 12 HB2 0.00 -0.00 -0.04 -0.04 1.87 1.79 1rl5A12 LYS 12 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1rl5A12 LYS 12 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1rl5A12 LYS 12 HG3 -0.09 0.11 0.10 -0.04 1.46 1.54 1rl5A12 LYS 12 HD2 -0.05 -0.10 -0.45 -0.04 1.69 1.04 1rl5A12 LYS 12 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.50 1rl5A12 LYS 12 HE2 -0.12 0.04 -0.03 -0.04 2.99 2.84 1rl5A12 LYS 12 HE3 -0.12 -0.06 -0.13 -0.04 2.99 2.64 1rl5A12 THR 13 H 0.03 0.11 0.16 -0.55 8.28 8.03 1rl5A12 THR 13 HA 0.06 0.18 0.92 -0.75 4.39 4.80 1rl5A12 THR 13 HB 0.03 -0.09 0.09 -0.04 4.32 4.31 1rl5A12 THR 13 HG23 0.03 0.02 -0.25 -0.04 1.22 0.98 1rl5A12 CYS 14 H 0.04 0.58 0.26 -0.55 8.50 8.84 1rl5A12 CYS 14 HA 0.05 -0.00 0.52 -0.75 4.58 4.39 1rl5A12 CYS 14 HB2 0.04 0.08 0.18 -0.04 2.97 3.23 1rl5A12 CYS 14 HB3 0.05 0.11 -0.06 -0.04 2.97 3.04 1rl5A12 PRO 15 HA 0.02 -0.03 0.30 -0.51 4.44 4.23 1rl5A12 PRO 15 HB2 0.02 0.08 0.03 -0.04 2.28 2.38 1rl5A12 PRO 15 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 1rl5A12 PRO 15 HG2 0.04 0.01 0.03 -0.04 2.03 2.08 1rl5A12 PRO 15 HG3 0.04 -0.01 0.10 -0.04 2.03 2.12 1rl5A12 PRO 15 HD2 0.05 -0.00 0.28 -0.04 3.68 3.97 1rl5A12 PRO 15 HD3 0.03 0.28 0.33 -0.04 3.65 4.25 1rl5A12 GLU 16 H 0.02 0.04 0.15 -0.55 8.60 8.26 1rl5A12 GLU 16 HA 0.02 0.11 0.42 -0.75 4.29 4.08 1rl5A12 GLU 16 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1rl5A12 GLU 16 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1rl5A12 GLU 16 HG2 0.01 -0.00 0.09 -0.04 2.34 2.40 1rl5A12 GLU 16 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1rl5A12 GLY 17 H 0.01 0.15 0.09 -0.55 8.43 8.13 1rl5A12 GLY 17 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1rl5A12 GLY 17 HA3 0.01 0.15 0.68 -0.51 4.01 4.34 1rl5A12 LYS 18 H 0.02 0.56 -0.54 -0.55 8.42 7.91 1rl5A12 LYS 18 HA 0.02 0.05 0.75 -0.75 4.32 4.39 1rl5A12 LYS 18 HB2 0.06 0.10 -0.34 -0.04 1.87 1.65 1rl5A12 LYS 18 HB3 0.03 -0.14 -0.44 -0.04 1.79 1.19 1rl5A12 LYS 18 HG2 0.03 0.06 -0.30 -0.04 1.46 1.21 1rl5A12 LYS 18 HG3 0.05 0.05 -0.16 -0.04 1.46 1.36 1rl5A12 LYS 18 HD2 0.07 -0.07 -0.10 -0.04 1.69 1.55 1rl5A12 LYS 18 HD3 0.06 0.12 -0.39 -0.04 1.68 1.43 1rl5A12 LYS 18 HE2 0.03 0.09 -0.16 -0.04 2.99 2.91 1rl5A12 LYS 18 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 1rl5A12 ASN 19 H 0.03 0.10 0.21 -0.55 8.53 8.32 1rl5A12 ASN 19 HA 0.03 0.32 0.95 -0.75 4.76 5.30 1rl5A12 ASN 19 HB2 0.02 -0.05 -0.01 -0.04 2.88 2.81 1rl5A12 ASN 19 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 1rl5A12 ASN 19 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.88 1rl5A12 ASN 19 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1rl5A12 LEU 20 H 0.04 0.23 0.26 -0.55 8.37 8.35 1rl5A12 LEU 20 HA 0.04 0.21 0.95 -0.75 4.35 4.80 1rl5A12 LEU 20 HB2 0.05 0.08 -0.03 -0.04 1.64 1.70 1rl5A12 LEU 20 HB3 0.06 0.01 0.02 -0.04 1.64 1.68 1rl5A12 LEU 20 HG 0.03 -0.07 -0.09 -0.04 1.64 1.48 1rl5A12 LEU 20 HD13 0.03 0.05 -0.03 -0.04 0.93 0.93 1rl5A12 LEU 20 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 1rl5A12 CYS 21 H 0.07 0.84 0.41 -0.55 8.50 9.27 1rl5A12 CYS 21 HA 0.11 0.18 1.10 -0.75 4.58 5.21 1rl5A12 CYS 21 HB2 0.04 -0.02 -0.03 -0.04 2.97 2.92 1rl5A12 CYS 21 HB3 0.02 -0.02 -0.06 -0.04 2.97 2.86 1rl5A12 TYR 22 H 0.05 0.74 0.30 -0.55 8.29 8.83 1rl5A12 TYR 22 HA 0.07 0.26 0.95 -0.75 4.56 5.09 1rl5A12 TYR 22 HB2 0.10 0.10 -0.01 -0.04 3.06 3.21 1rl5A12 TYR 22 HB3 0.06 -0.08 -0.34 -0.04 2.98 2.58 1rl5A12 TYR 22 HD2 0.07 -0.04 -0.59 -0.04 7.15 6.55 1rl5A12 TYR 22 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.66 1rl5A12 LYS 23 H 0.20 0.58 0.17 -0.55 8.42 8.82 1rl5A12 LYS 23 HA -0.23 0.19 0.83 -0.75 4.32 4.35 1rl5A12 LYS 23 HB2 0.15 0.07 0.02 -0.04 1.87 2.07 1rl5A12 LYS 23 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.67 1rl5A12 LYS 23 HG2 0.14 -0.07 -0.17 -0.04 1.46 1.32 1rl5A12 LYS 23 HG3 0.36 -0.00 -0.04 -0.04 1.46 1.74 1rl5A12 LYS 23 HD2 0.09 -0.04 -0.24 -0.04 1.69 1.45 1rl5A12 LYS 23 HD3 0.08 -0.02 -0.34 -0.04 1.68 1.36 1rl5A12 LYS 23 HE2 0.18 -0.03 -0.09 -0.04 2.99 3.01 1rl5A12 LYS 23 HE3 0.22 0.04 -0.07 -0.04 2.99 3.14 1rl5A12 MET 24 H -0.13 0.31 0.23 -0.55 8.47 8.34 1rl5A12 MET 24 HA -0.05 0.31 1.07 -0.75 4.52 5.10 1rl5A12 MET 24 HB2 -0.14 -0.12 0.12 -0.04 2.15 1.97 1rl5A12 MET 24 HB3 -0.37 0.04 -0.06 -0.04 2.03 1.60 1rl5A12 MET 24 HG2 -0.50 0.05 -0.13 -0.04 2.63 2.01 1rl5A12 MET 24 HG3 0.29 -0.05 -0.17 -0.04 2.56 2.58 1rl5A12 MET 24 HE3 0.27 0.01 -0.12 -0.04 2.10 2.21 1rl5A12 PHE 25 H 0.05 0.84 0.42 -0.55 8.34 9.10 1rl5A12 PHE 25 HA -0.07 0.10 0.96 -0.75 4.62 4.86 1rl5A12 PHE 25 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 1rl5A12 PHE 25 HB3 -0.03 0.13 0.02 -0.04 3.06 3.14 1rl5A12 PHE 25 HD2 -0.03 0.07 -0.45 -0.04 7.28 6.83 1rl5A12 PHE 25 HE2 -0.03 -0.03 -0.26 -0.04 7.38 7.02 1rl5A12 PHE 25 HZ -0.03 0.00 -0.09 -0.04 7.32 7.16 1rl5A12 MET 26 H 0.05 0.32 0.10 -0.55 8.47 8.39 1rl5A12 MET 26 HA 0.01 0.08 0.59 -0.75 4.52 4.45 1rl5A12 MET 26 HB2 0.03 0.08 -0.02 -0.04 2.15 2.19 1rl5A12 MET 26 HB3 0.01 -0.13 0.07 -0.04 2.03 1.94 1rl5A12 MET 26 HG2 -0.03 -0.02 -0.03 -0.04 2.63 2.51 1rl5A12 MET 26 HG3 -0.04 0.11 0.01 -0.04 2.56 2.60 1rl5A12 MET 26 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1rl5A12 MET 27 H 0.03 0.37 0.28 -0.55 8.47 8.59 1rl5A12 MET 27 HA 0.03 0.07 0.33 -0.75 4.52 4.20 1rl5A12 MET 27 HB2 0.02 -0.07 0.21 -0.04 2.15 2.28 1rl5A12 MET 27 HB3 0.02 -0.03 -0.02 -0.04 2.03 1.96 1rl5A12 MET 27 HG2 0.04 -0.08 -0.40 -0.04 2.63 2.14 1rl5A12 MET 27 HG3 0.03 -0.02 -0.20 -0.04 2.56 2.33 1rl5A12 MET 27 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 1rl5A12 SER 28 H 0.02 -0.01 -0.17 -0.55 8.46 7.76 1rl5A12 SER 28 HA 0.02 0.13 0.44 -0.75 4.49 4.32 1rl5A12 SER 28 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1rl5A12 SER 28 HB3 0.02 -0.06 0.15 -0.04 3.93 4.00 1rl5A12 ASP 29 H 0.02 0.09 -0.01 -0.55 8.40 7.95 1rl5A12 ASP 29 HA 0.03 0.09 0.50 -0.75 4.63 4.50 1rl5A12 ASP 29 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 1rl5A12 ASP 29 HB3 0.04 0.08 0.25 -0.04 2.70 3.03 1rl5A12 LEU 30 H 0.04 0.57 0.13 -0.55 8.37 8.55 1rl5A12 LEU 30 HA 0.16 0.16 0.40 -0.75 4.35 4.32 1rl5A12 LEU 30 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.54 1rl5A12 LEU 30 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 1rl5A12 LEU 30 HG 0.04 0.01 -0.36 -0.04 1.64 1.29 1rl5A12 LEU 30 HD13 0.01 -0.00 0.15 -0.04 0.93 1.04 1rl5A12 LEU 30 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1rl5A12 THR 31 H 0.05 0.00 -0.35 -0.55 8.28 7.43 1rl5A12 THR 31 HA -0.00 0.16 0.55 -0.75 4.39 4.35 1rl5A12 THR 31 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1rl5A12 THR 31 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 1rl5A12 ILE 32 H 0.22 0.37 -0.66 -0.55 8.25 7.62 1rl5A12 ILE 32 HA 0.15 0.18 0.80 -0.75 4.18 4.55 1rl5A12 ILE 32 HB 0.05 -0.12 -0.01 -0.04 1.89 1.77 1rl5A12 ILE 32 HG12 0.02 -0.02 0.02 -0.04 1.49 1.48 1rl5A12 ILE 32 HG13 0.06 0.26 0.03 -0.04 1.21 1.52 1rl5A12 ILE 32 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1rl5A12 ILE 32 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.70 1rl5A12 PRO 33 HA -1.82 0.08 0.46 -0.51 4.44 2.65 1rl5A12 PRO 33 HB2 -0.45 0.04 -0.05 -0.04 2.28 1.78 1rl5A12 PRO 33 HB3 -0.97 0.01 0.06 -0.04 2.02 1.08 1rl5A12 PRO 33 HG2 -0.13 0.06 0.05 -0.04 2.03 1.97 1rl5A12 PRO 33 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1rl5A12 PRO 33 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1rl5A12 PRO 33 HD3 0.27 0.17 0.06 -0.04 3.65 4.10 1rl5A12 VAL 34 H -0.58 0.68 0.48 -0.55 8.24 8.28 1rl5A12 VAL 34 HA -0.16 0.19 0.99 -0.75 4.13 4.40 1rl5A12 VAL 34 HB -0.19 -0.05 -0.09 -0.04 2.12 1.74 1rl5A12 VAL 34 HG13 -0.13 -0.04 -0.22 -0.04 0.97 0.54 1rl5A12 VAL 34 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.82 1rl5A12 LYS 35 H -0.29 0.34 0.39 -0.55 8.42 8.31 1rl5A12 LYS 35 HA -0.11 0.22 0.86 -0.75 4.32 4.53 1rl5A12 LYS 35 HB2 0.03 -0.11 0.02 -0.04 1.87 1.77 1rl5A12 LYS 35 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1rl5A12 LYS 35 HG2 -0.06 0.26 -0.79 -0.04 1.46 0.83 1rl5A12 LYS 35 HG3 -0.05 -0.06 -0.21 -0.04 1.46 1.10 1rl5A12 LYS 35 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 1rl5A12 LYS 35 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.67 1rl5A12 LYS 35 HE2 -0.02 0.12 -0.02 -0.04 2.99 3.03 1rl5A12 LYS 35 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1rl5A12 ARG 36 H -0.15 0.21 0.06 -0.55 8.46 8.03 1rl5A12 ARG 36 HA -0.41 0.20 0.88 -0.75 4.34 4.26 1rl5A12 ARG 36 HB2 -0.13 -0.12 -0.28 -0.04 1.90 1.33 1rl5A12 ARG 36 HB3 -0.13 0.18 -0.27 -0.04 1.80 1.54 1rl5A12 ARG 36 HG2 -0.16 -0.02 0.10 -0.04 1.67 1.54 1rl5A12 ARG 36 HG3 -0.20 -0.02 -0.32 -0.04 1.67 1.08 1rl5A12 ARG 36 HD2 -0.08 0.27 -0.26 -0.04 3.22 3.12 1rl5A12 ARG 36 HD3 -0.06 -0.16 -0.23 -0.04 3.22 2.74 1rl5A12 GLY 37 H -1.00 0.56 0.22 -0.55 8.43 7.67 1rl5A12 GLY 37 HA2 -0.07 0.15 0.54 -0.51 4.01 4.12 1rl5A12 GLY 37 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 1rl5A12 CYS 38 H 0.26 0.20 0.21 -0.55 8.50 8.62 1rl5A12 CYS 38 HA 0.25 0.08 1.14 -0.75 4.58 5.29 1rl5A12 CYS 38 HB2 0.10 -0.04 -0.00 -0.04 2.97 2.98 1rl5A12 CYS 38 HB3 0.10 0.35 0.03 -0.04 2.97 3.41 1rl5A12 ILE 39 H 0.15 0.68 0.10 -0.55 8.25 8.63 1rl5A12 ILE 39 HA 0.01 0.14 0.62 -0.75 4.18 4.19 1rl5A12 ILE 39 HB -0.20 0.01 -0.38 -0.04 1.89 1.28 1rl5A12 ILE 39 HG12 -0.08 0.05 0.13 -0.04 1.49 1.55 1rl5A12 ILE 39 HG13 -0.08 -0.05 0.18 -0.04 1.21 1.22 1rl5A12 ILE 39 HG23 0.03 -0.00 -0.37 -0.04 0.93 0.54 1rl5A12 ILE 39 HD13 -0.29 0.01 -0.02 -0.04 0.88 0.54 1rl5A12 ASP 40 H -0.02 0.08 0.16 -0.55 8.40 8.08 1rl5A12 ASP 40 HA 0.02 0.06 1.01 -0.75 4.63 4.97 1rl5A12 ASP 40 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.69 1rl5A12 ASP 40 HB3 0.00 0.43 0.21 -0.04 2.70 3.30 1rl5A12 VAL 41 H -0.02 0.05 0.15 -0.55 8.24 7.87 1rl5A12 VAL 41 HA 0.00 0.22 0.91 -0.75 4.13 4.51 1rl5A12 VAL 41 HB -0.02 -0.06 0.02 -0.04 2.12 2.02 1rl5A12 VAL 41 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.63 1rl5A12 VAL 41 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 1rl5A12 CYS 42 H 0.00 0.14 0.06 -0.55 8.50 8.15 1rl5A12 CYS 42 HA 0.03 0.13 0.42 -0.75 4.58 4.41 1rl5A12 CYS 42 HB2 0.02 -0.04 0.06 -0.04 2.97 2.98 1rl5A12 CYS 42 HB3 0.01 -0.02 0.09 -0.04 2.97 3.02 1rl5A12 PRO 43 HA -0.11 -0.00 0.32 -0.51 4.44 4.13 1rl5A12 PRO 43 HB2 -0.28 0.03 -0.10 -0.04 2.28 1.89 1rl5A12 PRO 43 HB3 -0.22 -0.01 0.04 -0.04 2.02 1.79 1rl5A12 PRO 43 HG2 -0.12 -0.01 -0.03 -0.04 2.03 1.83 1rl5A12 PRO 43 HG3 -0.12 0.05 0.03 -0.04 2.03 1.95 1rl5A12 PRO 43 HD2 0.07 0.08 0.03 -0.04 3.68 3.82 1rl5A12 PRO 43 HD3 -0.00 0.28 0.30 -0.04 3.65 4.19 1rl5A12 LYS 44 H -0.18 0.06 0.13 -0.55 8.42 7.88 1rl5A12 LYS 44 HA -0.09 0.07 0.55 -0.75 4.32 4.10 1rl5A12 LYS 44 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.76 1rl5A12 LYS 44 HB3 -0.07 0.06 0.09 -0.04 1.79 1.82 1rl5A12 LYS 44 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 1rl5A12 LYS 44 HG3 -0.07 0.02 0.04 -0.04 1.46 1.40 1rl5A12 LYS 44 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 1rl5A12 LYS 44 HD3 -0.11 -0.02 0.08 -0.04 1.68 1.59 1rl5A12 LYS 44 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1rl5A12 LYS 44 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1rl5A12 ASN 45 H -0.03 0.10 0.24 -0.55 8.53 8.28 1rl5A12 ASN 45 HA 0.05 0.12 0.68 -0.75 4.76 4.85 1rl5A12 ASN 45 HB2 0.08 0.01 0.04 -0.04 2.88 2.97 1rl5A12 ASN 45 HB3 0.22 -0.03 0.29 -0.04 2.79 3.23 1rl5A12 ASN 45 HD21 0.04 -0.04 0.09 -0.04 7.03 7.07 1rl5A12 ASN 45 HD22 0.04 0.05 0.08 -0.04 7.74 7.88 1rl5A12 SER 46 H 0.25 0.53 0.35 -0.55 8.46 9.04 1rl5A12 SER 46 HA 0.05 0.27 0.98 -0.75 4.49 5.03 1rl5A12 SER 46 HB2 0.07 -0.08 0.18 -0.04 3.95 4.08 1rl5A12 SER 46 HB3 0.07 0.13 -0.02 -0.04 3.93 4.07 1rl5A12 LEU 47 H 0.05 0.18 0.13 -0.55 8.37 8.17 1rl5A12 LEU 47 HA 0.04 0.21 0.57 -0.75 4.35 4.41 1rl5A12 LEU 47 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 1rl5A12 LEU 47 HB3 0.02 0.04 0.18 -0.04 1.64 1.84 1rl5A12 LEU 47 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 1rl5A12 LEU 47 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 1rl5A12 LEU 47 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1rl5A12 LEU 48 H 0.08 -0.09 -0.61 -0.55 8.37 7.20 1rl5A12 LEU 48 HA 0.03 0.23 0.96 -0.75 4.35 4.82 1rl5A12 LEU 48 HB2 0.06 -0.03 0.07 -0.04 1.64 1.71 1rl5A12 LEU 48 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 1rl5A12 LEU 48 HG 0.04 -0.12 -0.34 -0.04 1.64 1.17 1rl5A12 LEU 48 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1rl5A12 LEU 48 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1rl5A12 VAL 49 H 0.11 0.04 0.08 -0.55 8.24 7.92 1rl5A12 VAL 49 HA 0.01 0.23 0.98 -0.75 4.13 4.59 1rl5A12 VAL 49 HB 0.00 -0.10 -0.04 -0.04 2.12 1.94 1rl5A12 VAL 49 HG13 -0.49 0.01 -0.27 -0.04 0.97 0.18 1rl5A12 VAL 49 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.62 1rl5A12 LYS 50 H 0.02 0.76 0.27 -0.55 8.42 8.92 1rl5A12 LYS 50 HA 0.22 0.07 0.97 -0.75 4.32 4.83 1rl5A12 LYS 50 HB2 0.07 0.02 -0.04 -0.04 1.87 1.88 1rl5A12 LYS 50 HB3 0.07 0.03 0.05 -0.04 1.79 1.90 1rl5A12 LYS 50 HG2 0.11 0.07 -0.14 -0.04 1.46 1.47 1rl5A12 LYS 50 HG3 0.10 -0.02 0.04 -0.04 1.46 1.54 1rl5A12 LYS 50 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1rl5A12 LYS 50 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 1rl5A12 LYS 50 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 1rl5A12 LYS 50 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1rl5A12 TYR 51 H 0.44 0.17 0.17 -0.55 8.29 8.52 1rl5A12 TYR 51 HA 0.17 0.15 0.97 -0.75 4.56 5.10 1rl5A12 TYR 51 HB2 0.06 0.09 -0.01 -0.04 3.06 3.16 1rl5A12 TYR 51 HB3 0.10 0.03 -0.11 -0.04 2.98 2.96 1rl5A12 TYR 51 HD2 0.05 -0.06 -0.04 -0.04 7.15 7.05 1rl5A12 TYR 51 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1rl5A12 VAL 52 H 0.23 0.78 0.33 -0.55 8.24 9.04 1rl5A12 VAL 52 HA 0.11 0.17 0.93 -0.75 4.13 4.58 1rl5A12 VAL 52 HB 0.13 -0.03 0.03 -0.04 2.12 2.21 1rl5A12 VAL 52 HG13 0.02 0.03 0.07 -0.04 0.97 1.05 1rl5A12 VAL 52 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1rl5A12 CYS 53 H 0.08 0.23 0.24 -0.55 8.50 8.50 1rl5A12 CYS 53 HA 0.14 0.32 1.10 -0.75 4.58 5.39 1rl5A12 CYS 53 HB2 0.06 -0.05 -0.00 -0.04 2.97 2.94 1rl5A12 CYS 53 HB3 0.08 0.03 0.07 -0.04 2.97 3.10 1rl5A12 CYS 54 H 0.07 0.69 0.40 -0.55 8.50 9.12 1rl5A12 CYS 54 HA 0.03 0.08 0.59 -0.75 4.58 4.52 1rl5A12 CYS 54 HB2 0.02 -0.14 0.09 -0.04 2.97 2.90 1rl5A12 CYS 54 HB3 0.03 0.16 -0.02 -0.04 2.97 3.09 1rl5A12 ASN 55 H 0.02 0.09 0.22 -0.55 8.53 8.31 1rl5A12 ASN 55 HA 0.03 0.26 1.06 -0.75 4.76 5.35 1rl5A12 ASN 55 HB2 0.02 0.06 0.16 -0.04 2.88 3.08 1rl5A12 ASN 55 HB3 0.02 -0.03 -0.03 -0.04 2.79 2.71 1rl5A12 ASN 55 HD21 0.02 -0.09 0.07 -0.04 7.03 6.98 1rl5A12 ASN 55 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1rl5A12 THR 56 H 0.01 -0.09 0.13 -0.55 8.28 7.78 1rl5A12 THR 56 HA 0.00 0.18 0.79 -0.75 4.39 4.61 1rl5A12 THR 56 HB -0.00 0.02 0.13 -0.04 4.32 4.43 1rl5A12 THR 56 HG23 0.00 -0.02 0.01 -0.04 1.22 1.18 1rl5A12 ASP 57 H -0.01 0.07 0.15 -0.55 8.40 8.06 1rl5A12 ASP 57 HA -0.01 0.30 0.57 -0.75 4.63 4.73 1rl5A12 ASP 57 HB2 -0.05 -0.01 -0.02 -0.04 2.71 2.59 1rl5A12 ASP 57 HB3 -0.05 0.04 0.18 -0.04 2.70 2.83 1rl5A12 ARG 58 H -0.05 0.51 0.25 -0.55 8.46 8.62 1rl5A12 ARG 58 HA -0.05 -0.09 0.30 -0.75 4.34 3.75 1rl5A12 ARG 58 HB2 -0.07 0.06 -0.20 -0.04 1.90 1.65 1rl5A12 ARG 58 HB3 -0.07 0.02 0.14 -0.04 1.80 1.85 1rl5A12 ARG 58 HG2 -0.23 0.01 -0.07 -0.04 1.67 1.33 1rl5A12 ARG 58 HG3 -0.20 -0.01 -0.08 -0.04 1.67 1.34 1rl5A12 ARG 58 HD2 -0.28 -0.01 -0.08 -0.04 3.22 2.82 1rl5A12 ARG 58 HD3 -0.13 -0.00 -0.10 -0.04 3.22 2.96 1rl5A12 CYS 59 H -0.01 0.08 -0.47 -0.55 8.50 7.56 1rl5A12 CYS 59 HA -0.00 0.16 0.55 -0.75 4.58 4.53 1rl5A12 CYS 59 HB2 0.01 -0.05 -0.08 -0.04 2.97 2.81 1rl5A12 CYS 59 HB3 0.00 0.02 -0.19 -0.04 2.97 2.77 1rl5A12 ASN 60 H -0.00 0.06 -0.12 -0.55 8.53 7.93 1rl5A12 ASN 60 HA 0.02 0.30 0.61 -0.75 4.76 4.94 1rl5A12 ASN 60 HB2 -0.08 0.07 -0.06 -0.04 2.88 2.77 1rl5A12 ASN 60 HB3 -0.02 -0.05 -0.29 -0.04 2.79 2.39 1rl5A12 ASN 60 HD21 -0.10 -0.02 -0.12 -0.04 7.03 6.74 1rl5A12 ASN 60 HD22 -0.08 0.17 -0.14 -0.04 7.74 7.66