============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 95.918 1.865 -4.772 -99.200 -91.000 PHE 6 1.000 100.100 -0.125 -2.032 -99.200 -91.000 TYR 15 0.840 105.455 -5.900 5.085 -99.200 -91.000 PHE 19 1.000 102.829 2.233 3.140 -99.200 -91.000 TYR 32 0.840 109.361 11.564 -2.128 -99.200 -91.000 PHE 59 1.000 96.485 5.410 -8.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ow5A1 PRO 23 HA 0.09 0.01 0.22 -0.51 4.44 4.25 1ow5A1 PRO 23 HB2 0.08 -0.14 -0.00 -0.04 2.28 2.17 1ow5A1 PRO 23 HB3 0.06 0.09 0.09 -0.04 2.02 2.21 1ow5A1 PRO 23 HG2 0.03 -0.16 0.03 -0.04 2.03 1.89 1ow5A1 PRO 23 HG3 0.04 0.10 0.03 -0.04 2.03 2.15 1ow5A1 PRO 23 HD2 0.02 -0.00 0.05 -0.04 3.68 3.71 1ow5A1 PRO 23 HD3 0.03 0.07 0.04 -0.04 3.65 3.75 1ow5A1 PHE 24 H 0.24 0.20 0.12 -0.55 8.34 8.35 1ow5A1 PHE 24 HA 0.11 0.08 0.40 -0.75 4.62 4.45 1ow5A1 PHE 24 HB2 0.15 0.06 0.14 -0.04 3.15 3.46 1ow5A1 PHE 24 HB3 0.06 -0.03 0.10 -0.04 3.06 3.15 1ow5A1 PHE 24 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.13 1ow5A1 PHE 24 HE2 -0.15 0.06 -0.05 -0.04 7.38 7.21 1ow5A1 PHE 24 HZ 0.18 0.12 -0.06 -0.04 7.32 7.52 1ow5A1 VAL 25 H 0.16 0.09 -0.28 -0.55 8.24 7.66 1ow5A1 VAL 25 HA 0.14 0.07 0.30 -0.75 4.13 3.88 1ow5A1 VAL 25 HB 0.04 -0.04 0.01 -0.04 2.12 2.10 1ow5A1 VAL 25 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.73 1ow5A1 VAL 25 HG23 0.09 0.00 -0.18 -0.04 0.95 0.82 1ow5A1 GLN 26 H -0.01 0.16 -0.29 -0.55 8.47 7.78 1ow5A1 GLN 26 HA -0.16 0.05 0.48 -0.75 4.36 3.97 1ow5A1 GLN 26 HB2 -0.03 0.14 0.10 -0.04 2.15 2.31 1ow5A1 GLN 26 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.90 1ow5A1 GLN 26 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 1ow5A1 GLN 26 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.27 1ow5A1 GLN 26 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1ow5A1 GLN 26 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1ow5A1 LEU 27 H -0.09 0.44 -0.09 -0.55 8.37 8.09 1ow5A1 LEU 27 HA -0.10 0.04 0.40 -0.75 4.35 3.93 1ow5A1 LEU 27 HB2 -0.02 0.03 0.04 -0.04 1.64 1.64 1ow5A1 LEU 27 HB3 -0.14 -0.03 0.12 -0.04 1.64 1.55 1ow5A1 LEU 27 HG -0.05 0.02 -0.24 -0.04 1.64 1.33 1ow5A1 LEU 27 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.86 1ow5A1 LEU 27 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.88 1ow5A1 PHE 28 H -0.44 0.73 -0.01 -0.55 8.34 8.07 1ow5A1 PHE 28 HA -0.29 0.07 0.44 -0.75 4.62 4.09 1ow5A1 PHE 28 HB2 -0.32 0.03 0.00 -0.04 3.15 2.82 1ow5A1 PHE 28 HB3 -2.01 0.05 0.09 -0.04 3.06 1.15 1ow5A1 PHE 28 HD2 -0.28 0.09 -0.03 -0.04 7.28 7.02 1ow5A1 PHE 28 HE2 -0.25 0.01 0.01 -0.04 7.38 7.10 1ow5A1 PHE 28 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.12 1ow5A1 LEU 29 H -0.99 0.39 -0.25 -0.55 8.37 6.98 1ow5A1 LEU 29 HA -1.23 0.01 0.34 -0.75 4.35 2.72 1ow5A1 LEU 29 HB2 -1.03 0.12 0.12 -0.04 1.64 0.81 1ow5A1 LEU 29 HB3 -0.48 0.07 0.10 -0.04 1.64 1.29 1ow5A1 LEU 29 HG -0.36 -0.05 0.03 -0.04 1.64 1.22 1ow5A1 LEU 29 HD13 -0.25 -0.03 -0.27 -0.04 0.93 0.34 1ow5A1 LEU 29 HD23 -0.07 0.01 -0.20 -0.04 0.89 0.58 1ow5A1 GLU 30 H -0.33 0.44 -0.48 -0.55 8.60 7.69 1ow5A1 GLU 30 HA -0.12 -0.10 0.24 -0.75 4.29 3.55 1ow5A1 GLU 30 HB2 -0.12 0.08 0.12 -0.04 2.09 2.13 1ow5A1 GLU 30 HB3 -0.12 0.22 0.06 -0.04 1.99 2.11 1ow5A1 GLU 30 HG2 -0.06 -0.00 -0.12 -0.04 2.34 2.12 1ow5A1 GLU 30 HG3 -0.06 -0.10 0.00 -0.04 2.34 2.14 1ow5A1 GLU 31 H -0.21 0.42 -0.58 -0.55 8.60 7.69 1ow5A1 GLU 31 HA -0.05 0.00 0.33 -0.75 4.29 3.82 1ow5A1 GLU 31 HB2 -0.09 0.18 0.10 -0.04 2.09 2.24 1ow5A1 GLU 31 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1ow5A1 GLU 31 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1ow5A1 GLU 31 HG3 -0.08 0.14 0.15 -0.04 2.34 2.50 1ow5A1 ILE 32 H -0.16 0.49 -0.37 -0.55 8.25 7.66 1ow5A1 ILE 32 HA -0.04 0.00 0.36 -0.75 4.18 3.75 1ow5A1 ILE 32 HB -0.02 0.06 0.12 -0.04 1.89 2.00 1ow5A1 ILE 32 HG12 -0.11 -0.06 0.01 -0.04 1.49 1.29 1ow5A1 ILE 32 HG13 -0.22 0.12 0.09 -0.04 1.21 1.16 1ow5A1 ILE 32 HG23 -0.00 -0.05 0.03 -0.04 0.93 0.87 1ow5A1 ILE 32 HD13 -0.20 -0.03 0.02 -0.04 0.88 0.62 1ow5A1 GLY 33 H -0.04 0.45 -0.47 -0.55 8.43 7.82 1ow5A1 GLY 33 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1ow5A1 GLY 33 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 1ow5A1 CYS 34 H 0.05 0.15 -0.29 -0.55 8.50 7.86 1ow5A1 CYS 34 HA -0.03 0.19 0.95 -0.75 4.58 4.94 1ow5A1 CYS 34 HB2 0.06 0.13 -0.13 -0.04 2.97 2.99 1ow5A1 CYS 34 HB3 0.18 -0.04 0.10 -0.04 2.97 3.18 1ow5A1 THR 35 H -0.05 0.29 0.09 -0.55 8.28 8.06 1ow5A1 THR 35 HA -0.04 0.14 0.45 -0.75 4.39 4.18 1ow5A1 THR 35 HB -0.04 0.02 0.08 -0.04 4.32 4.35 1ow5A1 THR 35 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.17 1ow5A1 GLN 36 H -0.14 0.08 -0.30 -0.55 8.47 7.56 1ow5A1 GLN 36 HA -0.10 0.09 0.35 -0.75 4.36 3.94 1ow5A1 GLN 36 HB2 -0.20 0.02 0.09 -0.04 2.15 2.03 1ow5A1 GLN 36 HB3 -0.53 -0.02 0.01 -0.04 2.02 1.45 1ow5A1 GLN 36 HG2 -0.20 0.06 -0.09 -0.04 2.40 2.12 1ow5A1 GLN 36 HG3 -0.12 0.02 0.06 -0.04 2.39 2.31 1ow5A1 GLN 36 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.82 1ow5A1 GLN 36 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.59 1ow5A1 TYR 37 H -0.28 0.22 -0.42 -0.55 8.29 7.25 1ow5A1 TYR 37 HA 0.07 0.15 0.39 -0.75 4.56 4.42 1ow5A1 TYR 37 HB2 -0.01 0.12 0.03 -0.04 3.06 3.16 1ow5A1 TYR 37 HB3 0.14 0.01 -0.01 -0.04 2.98 3.09 1ow5A1 TYR 37 HD2 0.01 0.18 0.05 -0.04 7.15 7.35 1ow5A1 TYR 37 HE2 0.00 -0.17 0.08 -0.04 6.85 6.72 1ow5A1 LEU 38 H 0.05 0.25 -0.40 -0.55 8.37 7.73 1ow5A1 LEU 38 HA 0.02 0.01 0.35 -0.75 4.35 3.98 1ow5A1 LEU 38 HB2 -0.05 -0.07 0.17 -0.04 1.64 1.65 1ow5A1 LEU 38 HB3 -0.00 0.09 0.13 -0.04 1.64 1.81 1ow5A1 LEU 38 HG -0.06 -0.03 0.05 -0.04 1.64 1.56 1ow5A1 LEU 38 HD13 -0.06 0.00 0.04 -0.04 0.93 0.87 1ow5A1 LEU 38 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1ow5A1 ASP 39 H 0.04 0.36 -0.29 -0.55 8.40 7.95 1ow5A1 ASP 39 HA 0.05 -0.02 0.41 -0.75 4.63 4.32 1ow5A1 ASP 39 HB2 0.01 0.25 0.18 -0.04 2.71 3.11 1ow5A1 ASP 39 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 1ow5A1 SER 40 H 0.13 0.24 -0.27 -0.55 8.46 8.01 1ow5A1 SER 40 HA 0.05 0.09 0.50 -0.75 4.49 4.38 1ow5A1 SER 40 HB2 0.24 0.02 0.01 -0.04 3.95 4.18 1ow5A1 SER 40 HB3 0.06 -0.01 -0.52 -0.04 3.93 3.42 1ow5A1 PHE 41 H 0.44 0.44 -0.26 -0.55 8.34 8.40 1ow5A1 PHE 41 HA 0.06 0.01 0.43 -0.75 4.62 4.35 1ow5A1 PHE 41 HB2 0.06 0.18 0.16 -0.04 3.15 3.50 1ow5A1 PHE 41 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.05 1ow5A1 PHE 41 HD2 0.09 0.14 -0.04 -0.04 7.28 7.42 1ow5A1 PHE 41 HE2 0.10 -0.04 -0.09 -0.04 7.38 7.31 1ow5A1 PHE 41 HZ 0.20 0.00 -0.06 -0.04 7.32 7.42 1ow5A1 ILE 42 H 0.17 0.43 -0.16 -0.55 8.25 8.14 1ow5A1 ILE 42 HA 0.09 -0.05 0.42 -0.75 4.18 3.89 1ow5A1 ILE 42 HB 0.06 0.17 0.15 -0.04 1.89 2.23 1ow5A1 ILE 42 HG12 0.09 0.27 0.11 -0.04 1.49 1.92 1ow5A1 ILE 42 HG13 0.05 -0.07 0.01 -0.04 1.21 1.16 1ow5A1 ILE 42 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 1ow5A1 ILE 42 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.84 1ow5A1 GLN 43 H 0.05 0.49 -0.30 -0.55 8.47 8.17 1ow5A1 GLN 43 HA 0.02 -0.05 0.39 -0.75 4.36 3.97 1ow5A1 GLN 43 HB2 0.02 -0.04 0.20 -0.04 2.15 2.28 1ow5A1 GLN 43 HB3 -0.00 0.30 0.23 -0.04 2.02 2.51 1ow5A1 GLN 43 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.27 1ow5A1 GLN 43 HG3 0.01 -0.11 0.08 -0.04 2.39 2.32 1ow5A1 GLN 43 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 1ow5A1 GLN 43 HE22 0.00 -0.05 -0.00 -0.04 7.69 7.60 1ow5A1 CYS 44 H -0.00 0.34 -0.26 -0.55 8.50 8.02 1ow5A1 CYS 44 HA -0.01 0.10 0.63 -0.75 4.58 4.55 1ow5A1 CYS 44 HB2 -0.07 0.02 0.08 -0.04 2.97 2.96 1ow5A1 CYS 44 HB3 -0.03 -0.10 0.03 -0.04 2.97 2.83 1ow5A1 ASN 45 H 0.04 0.27 -0.43 -0.55 8.53 7.86 1ow5A1 ASN 45 HA 0.06 -0.03 0.30 -0.75 4.76 4.33 1ow5A1 ASN 45 HB2 0.02 0.07 -0.15 -0.04 2.88 2.78 1ow5A1 ASN 45 HB3 0.02 0.15 0.11 -0.04 2.79 3.03 1ow5A1 ASN 45 HD21 0.03 0.08 0.03 -0.04 7.03 7.13 1ow5A1 ASN 45 HD22 0.03 -0.08 -0.00 -0.04 7.74 7.64 1ow5A1 LEU 46 H 0.11 0.34 -0.12 -0.55 8.37 8.16 1ow5A1 LEU 46 HA 0.06 0.09 0.72 -0.75 4.35 4.47 1ow5A1 LEU 46 HB2 0.06 0.08 -0.07 -0.04 1.64 1.67 1ow5A1 LEU 46 HB3 0.28 -0.02 0.04 -0.04 1.64 1.91 1ow5A1 LEU 46 HG 0.12 -0.13 -0.17 -0.04 1.64 1.41 1ow5A1 LEU 46 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1ow5A1 LEU 46 HD23 0.21 -0.02 -0.23 -0.04 0.89 0.82 1ow5A1 VAL 47 H 0.05 0.11 0.18 -0.55 8.24 8.03 1ow5A1 VAL 47 HA 0.08 0.19 0.81 -0.75 4.13 4.46 1ow5A1 VAL 47 HB 0.03 -0.03 -0.05 -0.04 2.12 2.03 1ow5A1 VAL 47 HG13 0.05 0.00 -0.01 -0.04 0.97 0.97 1ow5A1 VAL 47 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 1ow5A1 THR 48 H 0.04 0.01 0.11 -0.55 8.28 7.89 1ow5A1 THR 48 HA -0.01 0.12 0.64 -0.75 4.39 4.38 1ow5A1 THR 48 HB -0.01 -0.00 0.15 -0.04 4.32 4.41 1ow5A1 THR 48 HG23 -0.05 -0.06 0.01 -0.04 1.22 1.07 1ow5A1 GLU 49 H -0.09 0.21 0.21 -0.55 8.60 8.39 1ow5A1 GLU 49 HA -0.11 0.11 0.38 -0.75 4.29 3.92 1ow5A1 GLU 49 HB2 -0.45 -0.01 0.13 -0.04 2.09 1.72 1ow5A1 GLU 49 HB3 -0.84 0.10 0.03 -0.04 1.99 1.24 1ow5A1 GLU 49 HG2 0.07 -0.06 0.02 -0.04 2.34 2.33 1ow5A1 GLU 49 HG3 -0.05 0.03 0.14 -0.04 2.34 2.43 1ow5A1 GLU 50 H -0.17 0.06 -0.08 -0.55 8.60 7.87 1ow5A1 GLU 50 HA -0.18 0.15 0.39 -0.75 4.29 3.89 1ow5A1 GLU 50 HB2 -0.11 0.03 0.09 -0.04 2.09 2.05 1ow5A1 GLU 50 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.86 1ow5A1 GLU 50 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 1ow5A1 GLU 50 HG3 -0.05 0.05 0.03 -0.04 2.34 2.32 1ow5A1 GLU 51 H -0.04 0.03 -0.44 -0.55 8.60 7.60 1ow5A1 GLU 51 HA 0.07 0.06 0.32 -0.75 4.29 3.99 1ow5A1 GLU 51 HB2 0.03 0.13 0.02 -0.04 2.09 2.23 1ow5A1 GLU 51 HB3 0.05 0.06 -0.04 -0.04 1.99 2.02 1ow5A1 GLU 51 HG2 -0.05 -0.12 0.00 -0.04 2.34 2.13 1ow5A1 GLU 51 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1ow5A1 ILE 52 H -0.00 0.27 -0.55 -0.55 8.25 7.42 1ow5A1 ILE 52 HA 0.20 0.01 0.28 -0.75 4.18 3.91 1ow5A1 ILE 52 HB -0.14 0.14 0.12 -0.04 1.89 1.96 1ow5A1 ILE 52 HG12 0.22 -0.03 -0.03 -0.04 1.49 1.61 1ow5A1 ILE 52 HG13 0.01 0.08 0.08 -0.04 1.21 1.34 1ow5A1 ILE 52 HG23 -0.09 -0.00 -0.09 -0.04 0.93 0.71 1ow5A1 ILE 52 HD13 -0.33 -0.02 -0.01 -0.04 0.88 0.47 1ow5A1 LYS 53 H -0.02 0.26 -0.28 -0.55 8.42 7.82 1ow5A1 LYS 53 HA 0.02 0.06 0.40 -0.75 4.32 4.05 1ow5A1 LYS 53 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 1ow5A1 LYS 53 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1ow5A1 LYS 53 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.33 1ow5A1 LYS 53 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.37 1ow5A1 LYS 53 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 1ow5A1 LYS 53 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1ow5A1 LYS 53 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 1ow5A1 LYS 53 HE3 -0.01 0.14 -0.18 -0.04 2.99 2.89 1ow5A1 TYR 54 H 0.13 0.17 -0.39 -0.55 8.29 7.66 1ow5A1 TYR 54 HA -0.01 -0.02 0.34 -0.75 4.56 4.11 1ow5A1 TYR 54 HB2 -0.02 -0.07 0.07 -0.04 3.06 3.00 1ow5A1 TYR 54 HB3 -0.01 0.11 0.09 -0.04 2.98 3.13 1ow5A1 TYR 54 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 1ow5A1 TYR 54 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1ow5A1 LEU 55 H 0.07 0.42 -0.68 -0.55 8.37 7.64 1ow5A1 LEU 55 HA -0.02 -0.10 0.46 -0.75 4.35 3.93 1ow5A1 LEU 55 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 1ow5A1 LEU 55 HB3 -0.02 -0.12 -0.07 -0.04 1.64 1.39 1ow5A1 LEU 55 HG 0.11 0.26 0.04 -0.04 1.64 2.00 1ow5A1 LEU 55 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 1ow5A1 LEU 55 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 1ow5A1 ASP 56 H -0.11 0.03 0.23 -0.55 8.40 8.01 1ow5A1 ASP 56 HA -0.08 0.29 0.76 -0.75 4.63 4.85 1ow5A1 ASP 56 HB2 -0.10 -0.15 0.15 -0.04 2.71 2.58 1ow5A1 ASP 56 HB3 -0.08 -0.08 0.15 -0.04 2.70 2.65 1ow5A1 LYS 57 H -0.04 0.23 0.16 -0.55 8.42 8.21 1ow5A1 LYS 57 HA -0.02 0.10 0.35 -0.75 4.32 3.99 1ow5A1 LYS 57 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.90 1ow5A1 LYS 57 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1ow5A1 LYS 57 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 1ow5A1 LYS 57 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 1ow5A1 LYS 57 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1ow5A1 LYS 57 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1ow5A1 LYS 57 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1ow5A1 LYS 57 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1ow5A1 ASP 58 H -0.04 0.08 -0.21 -0.55 8.40 7.69 1ow5A1 ASP 58 HA -0.02 0.10 0.41 -0.75 4.63 4.37 1ow5A1 ASP 58 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.67 1ow5A1 ASP 58 HB3 -0.02 0.07 0.01 -0.04 2.70 2.71 1ow5A1 ILE 59 H -0.05 0.03 -0.24 -0.55 8.25 7.45 1ow5A1 ILE 59 HA -0.03 0.07 0.41 -0.75 4.18 3.88 1ow5A1 ILE 59 HB -0.05 -0.04 0.20 -0.04 1.89 1.95 1ow5A1 ILE 59 HG12 -0.01 0.06 0.05 -0.04 1.49 1.54 1ow5A1 ILE 59 HG13 -0.06 -0.11 0.10 -0.04 1.21 1.11 1ow5A1 ILE 59 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.82 1ow5A1 ILE 59 HD13 -0.06 -0.01 0.11 -0.04 0.88 0.88 1ow5A1 LEU 60 H -0.04 0.59 -0.27 -0.55 8.37 8.10 1ow5A1 LEU 60 HA -0.09 0.03 0.32 -0.75 4.35 3.86 1ow5A1 LEU 60 HB2 -0.03 0.16 0.12 -0.04 1.64 1.85 1ow5A1 LEU 60 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.48 1ow5A1 LEU 60 HG -0.03 0.20 -0.16 -0.04 1.64 1.60 1ow5A1 LEU 60 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 1ow5A1 LEU 60 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1ow5A1 ILE 61 H -0.02 0.38 -0.37 -0.55 8.25 7.68 1ow5A1 ILE 61 HA 0.00 0.03 0.43 -0.75 4.18 3.89 1ow5A1 ILE 61 HB -0.01 0.18 0.20 -0.04 1.89 2.22 1ow5A1 ILE 61 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1ow5A1 ILE 61 HG13 -0.01 0.23 0.16 -0.04 1.21 1.54 1ow5A1 ILE 61 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.86 1ow5A1 ILE 61 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 1ow5A1 ALA 62 H -0.02 0.32 -0.16 -0.55 8.40 7.99 1ow5A1 ALA 62 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1ow5A1 ALA 62 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1ow5A1 LEU 63 H -0.06 0.45 -0.29 -0.55 8.37 7.93 1ow5A1 LEU 63 HA -0.10 0.01 0.34 -0.75 4.35 3.85 1ow5A1 LEU 63 HB2 -0.19 -0.03 -0.00 -0.04 1.64 1.37 1ow5A1 LEU 63 HB3 -0.12 0.06 0.06 -0.04 1.64 1.59 1ow5A1 LEU 63 HG -0.23 0.00 -0.43 -0.04 1.64 0.94 1ow5A1 LEU 63 HD13 -0.42 0.01 -0.02 -0.04 0.93 0.46 1ow5A1 LEU 63 HD23 -1.13 -0.04 -0.15 -0.04 0.89 -0.47 1ow5A1 GLY 64 H -0.01 0.33 -0.35 -0.55 8.43 7.86 1ow5A1 GLY 64 HA2 0.02 0.04 0.22 -0.51 4.01 3.79 1ow5A1 GLY 64 HA3 0.03 0.14 0.91 -0.51 4.01 4.58 1ow5A1 VAL 65 H 0.05 0.32 0.16 -0.55 8.24 8.22 1ow5A1 VAL 65 HA 0.38 0.10 0.88 -0.75 4.13 4.74 1ow5A1 VAL 65 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 1ow5A1 VAL 65 HG13 -0.14 -0.11 -0.05 -0.04 0.97 0.62 1ow5A1 VAL 65 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 1ow5A1 ASN 66 H 0.33 0.14 0.10 -0.55 8.53 8.56 1ow5A1 ASN 66 HA 0.07 0.24 0.74 -0.75 4.76 5.05 1ow5A1 ASN 66 HB2 0.07 -0.04 0.03 -0.04 2.88 2.91 1ow5A1 ASN 66 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 1ow5A1 ASN 66 HD21 0.04 0.07 -0.18 -0.04 7.03 6.92 1ow5A1 ASN 66 HD22 0.02 0.05 -0.19 -0.04 7.74 7.58 1ow5A1 LYS 67 H 0.19 0.07 -0.12 -0.55 8.42 8.01 1ow5A1 LYS 67 HA 0.05 0.24 0.97 -0.75 4.32 4.84 1ow5A1 LYS 67 HB2 0.12 -0.03 0.13 -0.04 1.87 2.05 1ow5A1 LYS 67 HB3 0.05 -0.09 0.05 -0.04 1.79 1.77 1ow5A1 LYS 67 HG2 0.08 0.13 -0.08 -0.04 1.46 1.56 1ow5A1 LYS 67 HG3 0.20 -0.06 -0.22 -0.04 1.46 1.34 1ow5A1 LYS 67 HD2 0.23 -0.02 -0.00 -0.04 1.69 1.86 1ow5A1 LYS 67 HD3 0.08 0.01 0.00 -0.04 1.68 1.74 1ow5A1 LYS 67 HE2 0.06 0.05 -0.01 -0.04 2.99 3.04 1ow5A1 LYS 67 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 1ow5A1 ILE 68 H 0.02 0.27 0.12 -0.55 8.25 8.10 1ow5A1 ILE 68 HA -0.01 0.13 0.42 -0.75 4.18 3.96 1ow5A1 ILE 68 HB 0.00 0.08 0.10 -0.04 1.89 2.03 1ow5A1 ILE 68 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1ow5A1 ILE 68 HG13 -0.01 0.01 0.06 -0.04 1.21 1.23 1ow5A1 ILE 68 HG23 0.00 -0.04 -0.02 -0.04 0.93 0.83 1ow5A1 ILE 68 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 1ow5A1 GLY 69 H 0.00 0.09 -0.11 -0.55 8.43 7.86 1ow5A1 GLY 69 HA2 -0.01 0.12 0.41 -0.51 4.01 4.01 1ow5A1 GLY 69 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 1ow5A1 ASP 70 H -0.05 0.07 -0.32 -0.55 8.40 7.55 1ow5A1 ASP 70 HA -0.10 0.09 0.40 -0.75 4.63 4.26 1ow5A1 ASP 70 HB2 -0.34 0.10 0.08 -0.04 2.71 2.50 1ow5A1 ASP 70 HB3 -0.56 0.03 0.02 -0.04 2.70 2.15 1ow5A1 ARG 71 H -0.08 0.27 -0.43 -0.55 8.46 7.67 1ow5A1 ARG 71 HA -0.05 0.02 0.34 -0.75 4.34 3.90 1ow5A1 ARG 71 HB2 -0.03 0.22 0.16 -0.04 1.90 2.22 1ow5A1 ARG 71 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1ow5A1 ARG 71 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1ow5A1 ARG 71 HG3 -0.05 0.19 0.11 -0.04 1.67 1.88 1ow5A1 ARG 71 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1ow5A1 ARG 71 HD3 -0.02 0.06 0.03 -0.04 3.22 3.25 1ow5A1 LEU 72 H -0.02 0.36 -0.29 -0.55 8.37 7.87 1ow5A1 LEU 72 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1ow5A1 LEU 72 HB2 -0.00 0.15 0.14 -0.04 1.64 1.89 1ow5A1 LEU 72 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 1ow5A1 LEU 72 HG -0.01 0.13 0.13 -0.04 1.64 1.85 1ow5A1 LEU 72 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1ow5A1 LEU 72 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1ow5A1 LYS 73 H -0.02 0.32 -0.22 -0.55 8.42 7.95 1ow5A1 LYS 73 HA 0.02 0.01 0.41 -0.75 4.32 4.00 1ow5A1 LYS 73 HB2 -0.05 0.13 0.21 -0.04 1.87 2.11 1ow5A1 LYS 73 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.76 1ow5A1 LYS 73 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1ow5A1 LYS 73 HG3 -0.02 0.14 0.06 -0.04 1.46 1.60 1ow5A1 LYS 73 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1ow5A1 LYS 73 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 1ow5A1 LYS 73 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1ow5A1 LYS 73 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.79 1ow5A1 ILE 74 H 0.01 0.57 -0.14 -0.55 8.25 8.14 1ow5A1 ILE 74 HA 0.29 0.00 0.35 -0.75 4.18 4.06 1ow5A1 ILE 74 HB 0.11 0.11 0.11 -0.04 1.89 2.18 1ow5A1 ILE 74 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 1ow5A1 ILE 74 HG13 -0.05 0.18 0.02 -0.04 1.21 1.32 1ow5A1 ILE 74 HG23 0.44 -0.01 -0.08 -0.04 0.93 1.24 1ow5A1 ILE 74 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 1ow5A1 LEU 75 H 0.07 0.42 -0.18 -0.55 8.37 8.13 1ow5A1 LEU 75 HA 0.06 0.08 0.41 -0.75 4.35 4.15 1ow5A1 LEU 75 HB2 0.03 0.04 0.16 -0.04 1.64 1.82 1ow5A1 LEU 75 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 1ow5A1 LEU 75 HG 0.03 0.16 0.09 -0.04 1.64 1.88 1ow5A1 LEU 75 HD13 -0.00 -0.04 0.00 -0.04 0.93 0.85 1ow5A1 LEU 75 HD23 0.03 0.04 0.02 -0.04 0.89 0.93 1ow5A1 ARG 76 H 0.06 0.60 -0.08 -0.55 8.46 8.48 1ow5A1 ARG 76 HA 0.05 0.02 0.44 -0.75 4.34 4.10 1ow5A1 ARG 76 HB2 0.05 0.04 0.16 -0.04 1.90 2.11 1ow5A1 ARG 76 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 1ow5A1 ARG 76 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 1ow5A1 ARG 76 HG3 0.03 0.20 0.11 -0.04 1.67 1.97 1ow5A1 ARG 76 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ow5A1 ARG 76 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1ow5A1 LYS 77 H 0.12 0.74 -0.04 -0.55 8.42 8.69 1ow5A1 LYS 77 HA 0.14 0.01 0.40 -0.75 4.32 4.12 1ow5A1 LYS 77 HB2 0.35 0.08 0.08 -0.04 1.87 2.34 1ow5A1 LYS 77 HB3 0.36 -0.06 -0.01 -0.04 1.79 2.03 1ow5A1 LYS 77 HG2 0.10 -0.05 0.01 -0.04 1.46 1.48 1ow5A1 LYS 77 HG3 0.09 0.12 0.11 -0.04 1.46 1.74 1ow5A1 LYS 77 HD2 0.02 -0.03 -0.15 -0.04 1.69 1.49 1ow5A1 LYS 77 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 1ow5A1 LYS 77 HE2 -0.02 -0.07 -0.14 -0.04 2.99 2.72 1ow5A1 LYS 77 HE3 -0.00 0.03 -0.19 -0.04 2.99 2.80 1ow5A1 SER 78 H 0.14 0.55 -0.34 -0.55 8.46 8.26 1ow5A1 SER 78 HA -0.05 -0.05 0.35 -0.75 4.49 3.99 1ow5A1 SER 78 HB2 0.02 0.14 0.08 -0.04 3.95 4.15 1ow5A1 SER 78 HB3 -0.08 -0.14 -0.02 -0.04 3.93 3.65 1ow5A1 LYS 79 H 0.07 0.43 -0.35 -0.55 8.42 8.01 1ow5A1 LYS 79 HA 0.05 -0.05 0.39 -0.75 4.32 3.96 1ow5A1 LYS 79 HB2 0.05 0.23 0.17 -0.04 1.87 2.28 1ow5A1 LYS 79 HB3 0.04 -0.07 0.05 -0.04 1.79 1.76 1ow5A1 LYS 79 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 1ow5A1 LYS 79 HG3 0.04 0.34 0.16 -0.04 1.46 1.96 1ow5A1 LYS 79 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1ow5A1 LYS 79 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1ow5A1 LYS 79 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.89 1ow5A1 LYS 79 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1ow5A1 SER 80 H 0.10 0.33 -0.40 -0.55 8.46 7.95 1ow5A1 SER 80 HA 0.05 0.02 0.33 -0.75 4.49 4.14 1ow5A1 SER 80 HB2 0.08 -0.09 0.07 -0.04 3.95 3.98 1ow5A1 SER 80 HB3 0.10 -0.06 0.13 -0.04 3.93 4.06 1ow5A1 PHE 81 H 0.19 0.40 -0.59 -0.55 8.34 7.78 1ow5A1 PHE 81 HA -0.17 -0.08 0.34 -0.75 4.62 3.95 1ow5A1 PHE 81 HB2 -0.20 -0.03 0.14 -0.04 3.15 3.01 1ow5A1 PHE 81 HB3 -0.14 0.05 0.07 -0.04 3.06 3.01 1ow5A1 PHE 81 HD2 -1.06 0.02 -0.15 -0.04 7.28 6.05 1ow5A1 PHE 81 HE2 -0.50 -0.06 -0.02 -0.04 7.38 6.76 1ow5A1 PHE 81 HZ -0.22 -0.05 0.01 -0.04 7.32 7.02 1ow5A1 GLN 82 H 0.11 0.35 -0.34 -0.55 8.47 8.04 1ow5A1 GLN 82 HA -0.06 0.10 0.54 -0.75 4.36 4.19 1ow5A1 GLN 82 HB2 0.05 0.11 0.10 -0.04 2.15 2.37 1ow5A1 GLN 82 HB3 0.02 -0.05 0.06 -0.04 2.02 2.02 1ow5A1 GLN 82 HG2 0.15 -0.02 -0.07 -0.04 2.40 2.41 1ow5A1 GLN 82 HG3 0.22 -0.01 -0.10 -0.04 2.39 2.45 1ow5A1 GLN 82 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1ow5A1 GLN 82 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65