============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 15.092 32.786 31.605 -99.200 -91.000 PHE 11 1.000 20.613 35.657 35.244 -99.200 -91.000 TYR 17 0.840 15.362 43.876 31.261 -99.200 -91.000 TYR 37 0.840 14.710 74.433 30.827 -99.200 -91.000 PHE 38 1.000 23.487 74.245 31.328 -99.200 -91.000 PHE 59 1.000 12.997 106.831 29.042 -99.200 -91.000 TYR 62 0.840 11.083 111.094 23.449 -99.200 -91.000 PHE 63 1.000 15.802 113.155 29.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ou1L1 GLU 4 HA 0.00 -0.03 0.15 -0.75 4.29 3.66 2ou1L1 GLU 4 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2ou1L1 GLU 4 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 2ou1L1 GLU 4 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 2ou1L1 GLU 4 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2ou1L1 PRO 5 HA -0.00 0.25 1.04 -0.51 4.44 5.21 2ou1L1 PRO 5 HB2 -0.00 -0.03 -0.03 -0.04 2.28 2.18 2ou1L1 PRO 5 HB3 -0.00 0.08 -0.13 -0.04 2.02 1.92 2ou1L1 PRO 5 HG2 0.00 -0.16 0.15 -0.04 2.03 1.99 2ou1L1 PRO 5 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 2ou1L1 PRO 5 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 2ou1L1 PRO 5 HD3 0.00 0.37 -0.07 -0.04 3.65 3.91 2ou1L1 CYS 6 H 0.00 0.19 0.10 -0.55 8.50 8.23 2ou1L1 CYS 6 HA -0.01 0.28 1.01 -0.75 4.58 5.11 2ou1L1 CYS 6 HB2 0.01 0.01 0.12 -0.04 2.97 3.07 2ou1L1 CYS 6 HB3 0.01 0.00 0.11 -0.04 2.97 3.05 2ou1L1 GLU 8 HA -0.02 0.03 0.30 -0.75 4.29 3.85 2ou1L1 GLU 8 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.09 2ou1L1 GLU 8 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 2ou1L1 GLU 8 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.05 2ou1L1 GLU 8 HG3 -0.01 0.08 -0.10 -0.04 2.34 2.27 2ou1L1 SER 9 H -0.05 0.24 0.14 -0.55 8.46 8.25 2ou1L1 SER 9 HA -0.07 0.08 0.50 -0.75 4.49 4.26 2ou1L1 SER 9 HB2 -0.07 0.00 0.11 -0.04 3.95 3.95 2ou1L1 SER 9 HB3 -0.05 0.05 0.12 -0.04 3.93 4.02 2ou1L1 LEU 10 H -0.14 0.19 -0.24 -0.55 8.37 7.64 2ou1L1 LEU 10 HA -0.42 0.09 0.50 -0.75 4.35 3.76 2ou1L1 LEU 10 HB2 -0.17 0.05 0.01 -0.04 1.64 1.49 2ou1L1 LEU 10 HB3 -0.46 0.02 0.00 -0.04 1.64 1.16 2ou1L1 LEU 10 HG -0.09 -0.02 0.07 -0.04 1.64 1.55 2ou1L1 LEU 10 HD13 0.01 0.01 0.02 -0.04 0.93 0.94 2ou1L1 LEU 10 HD23 -0.09 0.01 -0.00 -0.04 0.89 0.76 2ou1L1 VAL 11 H -0.17 0.29 -0.20 -0.55 8.24 7.60 2ou1L1 VAL 11 HA -0.23 0.05 0.35 -0.75 4.13 3.55 2ou1L1 VAL 11 HB 0.01 0.11 0.07 -0.04 2.12 2.27 2ou1L1 VAL 11 HG13 0.23 -0.00 -0.04 -0.04 0.97 1.12 2ou1L1 VAL 11 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2ou1L1 SER 12 H -0.11 0.24 -0.26 -0.55 8.46 7.79 2ou1L1 SER 12 HA 0.05 0.06 0.40 -0.75 4.49 4.25 2ou1L1 SER 12 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.91 2ou1L1 SER 12 HB3 -0.01 0.03 0.09 -0.04 3.93 3.99 2ou1L1 GLN 13 H -0.23 0.39 -0.17 -0.55 8.47 7.92 2ou1L1 GLN 13 HA -0.09 0.01 0.36 -0.75 4.36 3.89 2ou1L1 GLN 13 HB2 -0.40 0.13 0.19 -0.04 2.15 2.03 2ou1L1 GLN 13 HB3 -0.12 -0.03 0.04 -0.04 2.02 1.87 2ou1L1 GLN 13 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.28 2ou1L1 GLN 13 HG3 -0.15 0.26 0.17 -0.04 2.39 2.63 2ou1L1 GLN 13 HE21 -0.10 -0.03 -0.09 -0.04 6.97 6.71 2ou1L1 GLN 13 HE22 -0.15 0.13 -0.40 -0.04 7.69 7.24 2ou1L1 TYR 14 H -0.48 0.50 -0.16 -0.55 8.29 7.61 2ou1L1 TYR 14 HA -0.15 0.03 0.44 -0.75 4.56 4.12 2ou1L1 TYR 14 HB2 -0.70 0.10 0.14 -0.04 3.06 2.56 2ou1L1 TYR 14 HB3 -0.39 -0.03 0.04 -0.04 2.98 2.55 2ou1L1 TYR 14 HD2 -0.21 -0.04 -0.04 -0.04 7.15 6.82 2ou1L1 TYR 14 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 2ou1L1 PHE 15 H -0.14 0.50 -0.09 -0.55 8.34 8.06 2ou1L1 PHE 15 HA 0.02 0.04 0.62 -0.75 4.62 4.55 2ou1L1 PHE 15 HB2 0.01 0.12 0.12 -0.04 3.15 3.36 2ou1L1 PHE 15 HB3 0.01 -0.04 0.12 -0.04 3.06 3.11 2ou1L1 PHE 15 HD2 0.04 0.00 -0.02 -0.04 7.28 7.26 2ou1L1 PHE 15 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 2ou1L1 PHE 15 HZ 0.06 -0.00 -0.01 -0.04 7.32 7.33 2ou1L1 GLN 16 H 0.02 0.47 -0.24 -0.55 8.47 8.18 2ou1L1 GLN 16 HA 0.02 0.06 0.60 -0.75 4.36 4.29 2ou1L1 GLN 16 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 2ou1L1 GLN 16 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.92 2ou1L1 GLN 16 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 2ou1L1 GLN 16 HG3 0.01 0.20 0.02 -0.04 2.39 2.58 2ou1L1 GLN 16 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2ou1L1 GLN 16 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2ou1L1 THR 17 H -0.06 0.44 -0.16 -0.55 8.28 7.95 2ou1L1 THR 17 HA -0.21 0.04 0.49 -0.75 4.39 3.96 2ou1L1 THR 17 HB -0.19 0.19 0.14 -0.04 4.32 4.42 2ou1L1 THR 17 HG23 -0.38 -0.02 0.03 -0.04 1.22 0.81 2ou1L1 VAL 18 H -0.09 0.23 -0.38 -0.55 8.24 7.45 2ou1L1 VAL 18 HA -0.24 0.06 0.49 -0.75 4.13 3.68 2ou1L1 VAL 18 HB 0.13 0.20 0.14 -0.04 2.12 2.55 2ou1L1 VAL 18 HG13 0.17 -0.01 -0.02 -0.04 0.97 1.07 2ou1L1 VAL 18 HG23 0.25 0.10 0.10 -0.04 0.95 1.36 2ou1L1 THR 19 H -0.04 0.32 -0.34 -0.55 8.28 7.67 2ou1L1 THR 19 HA 0.01 0.04 0.45 -0.75 4.39 4.14 2ou1L1 THR 19 HB -0.02 0.21 0.14 -0.04 4.32 4.61 2ou1L1 THR 19 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 2ou1L1 ASP 20 H -0.13 0.29 -0.40 -0.55 8.40 7.61 2ou1L1 ASP 20 HA -0.01 0.03 0.46 -0.75 4.63 4.35 2ou1L1 ASP 20 HB2 -0.20 0.20 0.19 -0.04 2.71 2.86 2ou1L1 ASP 20 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.64 2ou1L1 TYR 21 H -0.15 0.36 -0.31 -0.55 8.29 7.64 2ou1L1 TYR 21 HA 0.02 0.02 0.49 -0.75 4.56 4.34 2ou1L1 TYR 21 HB2 0.03 0.23 0.21 -0.04 3.06 3.48 2ou1L1 TYR 21 HB3 0.02 -0.05 0.06 -0.04 2.98 2.96 2ou1L1 TYR 21 HD2 0.03 -0.04 0.03 -0.04 7.15 7.13 2ou1L1 TYR 21 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2ou1L1 GLY 22 H 0.10 0.44 -0.22 -0.55 8.43 8.20 2ou1L1 GLY 22 HA2 0.07 0.03 0.46 -0.51 4.01 4.06 2ou1L1 GLY 22 HA3 0.05 0.10 0.31 -0.51 4.01 3.96 2ou1L1 LYS 23 H 0.05 0.28 -0.41 -0.55 8.42 7.78 2ou1L1 LYS 23 HA 0.02 0.07 0.57 -0.75 4.32 4.23 2ou1L1 LYS 23 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 2ou1L1 LYS 23 HB3 0.02 -0.04 0.04 -0.04 1.79 1.76 2ou1L1 LYS 23 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2ou1L1 LYS 23 HG3 0.01 0.31 0.06 -0.04 1.46 1.79 2ou1L1 LYS 23 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2ou1L1 LYS 23 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 2ou1L1 LYS 23 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2ou1L1 LYS 23 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 2ou1L1 ASP 24 H 0.07 0.56 -0.06 -0.55 8.40 8.42 2ou1L1 ASP 24 HA 0.04 0.05 0.50 -0.75 4.63 4.46 2ou1L1 ASP 24 HB2 0.10 0.10 0.22 -0.04 2.71 3.09 2ou1L1 ASP 24 HB3 0.05 -0.05 0.06 -0.04 2.70 2.72 2ou1L1 LEU 25 H 0.05 0.53 -0.16 -0.55 8.37 8.25 2ou1L1 LEU 25 HA 0.02 0.04 0.51 -0.75 4.35 4.17 2ou1L1 LEU 25 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 2ou1L1 LEU 25 HB3 0.02 -0.03 0.04 -0.04 1.64 1.62 2ou1L1 LEU 25 HG 0.04 0.17 0.10 -0.04 1.64 1.91 2ou1L1 LEU 25 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 2ou1L1 LEU 25 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2ou1L1 MET 26 H 0.03 0.21 -0.56 -0.55 8.47 7.60 2ou1L1 MET 26 HA 0.01 0.02 0.44 -0.75 4.52 4.23 2ou1L1 MET 26 HB2 0.02 0.25 0.26 -0.04 2.15 2.63 2ou1L1 MET 26 HB3 0.02 0.18 0.20 -0.04 2.03 2.38 2ou1L1 MET 26 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 2ou1L1 MET 26 HG3 0.01 -0.03 0.08 -0.04 2.56 2.58 2ou1L1 MET 26 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 2ou1L1 GLU 27 H 0.02 0.35 -0.47 -0.55 8.60 7.96 2ou1L1 GLU 27 HA 0.00 0.05 0.57 -0.75 4.29 4.15 2ou1L1 GLU 27 HB2 0.01 0.23 0.18 -0.04 2.09 2.47 2ou1L1 GLU 27 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 2ou1L1 GLU 27 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2ou1L1 GLU 27 HG3 0.01 0.34 0.14 -0.04 2.34 2.80 2ou1L1 LYS 28 H 0.01 0.26 -0.27 -0.55 8.42 7.87 2ou1L1 LYS 28 HA -0.00 0.03 0.53 -0.75 4.32 4.13 2ou1L1 LYS 28 HB2 0.00 0.09 0.19 -0.04 1.87 2.11 2ou1L1 LYS 28 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.82 2ou1L1 LYS 28 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2ou1L1 LYS 28 HG3 0.01 0.21 0.09 -0.04 1.46 1.73 2ou1L1 LYS 28 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2ou1L1 LYS 28 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2ou1L1 LYS 28 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2ou1L1 LYS 28 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2ou1L1 VAL 29 H 0.00 0.18 -0.49 -0.55 8.24 7.38 2ou1L1 VAL 29 HA -0.01 0.13 0.86 -0.75 4.13 4.36 2ou1L1 VAL 29 HB 0.00 0.05 0.04 -0.04 2.12 2.18 2ou1L1 VAL 29 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 2ou1L1 VAL 29 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 2ou1L1 LYS 30 H -0.00 0.41 -0.06 -0.55 8.42 8.21 2ou1L1 LYS 30 HA -0.01 0.06 0.50 -0.75 4.32 4.12 2ou1L1 LYS 30 HB2 -0.00 0.06 0.19 -0.04 1.87 2.08 2ou1L1 LYS 30 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 2ou1L1 LYS 30 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 2ou1L1 LYS 30 HG3 0.00 0.16 0.13 -0.04 1.46 1.71 2ou1L1 LYS 30 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2ou1L1 LYS 30 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2ou1L1 LYS 30 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2ou1L1 LYS 30 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2ou1L1 SER 31 H -0.01 0.24 -0.40 -0.55 8.46 7.75 2ou1L1 SER 31 HA -0.02 0.07 0.45 -0.75 4.49 4.24 2ou1L1 SER 31 HB2 -0.02 -0.11 0.01 -0.04 3.95 3.79 2ou1L1 SER 31 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 2ou1L1 PRO 32 HA -0.06 -0.06 0.49 -0.51 4.44 4.30 2ou1L1 PRO 32 HB2 -0.04 0.00 0.07 -0.04 2.28 2.27 2ou1L1 PRO 32 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 2ou1L1 PRO 32 HG2 -0.02 0.20 0.02 -0.04 2.03 2.19 2ou1L1 PRO 32 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 2ou1L1 PRO 32 HD2 -0.02 -0.09 -0.55 -0.04 3.68 2.99 2ou1L1 PRO 32 HD3 -0.02 0.18 0.08 -0.04 3.65 3.85 2ou1L1 GLU 33 H -0.02 0.27 -0.79 -0.55 8.60 7.51 2ou1L1 GLU 33 HA -0.02 0.06 0.53 -0.75 4.29 4.09 2ou1L1 GLU 33 HB2 -0.01 0.16 0.09 -0.04 2.09 2.29 2ou1L1 GLU 33 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.06 2ou1L1 GLU 33 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 2ou1L1 GLU 33 HG3 -0.01 0.30 0.08 -0.04 2.34 2.66 2ou1L1 LEU 34 H -0.04 -0.04 -0.47 -0.55 8.37 7.27 2ou1L1 LEU 34 HA -0.03 0.05 0.44 -0.75 4.35 4.05 2ou1L1 LEU 34 HB2 -0.02 -0.09 0.14 -0.04 1.64 1.63 2ou1L1 LEU 34 HB3 -0.02 0.11 0.02 -0.04 1.64 1.71 2ou1L1 LEU 34 HG -0.02 0.24 -0.09 -0.04 1.64 1.73 2ou1L1 LEU 34 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2ou1L1 LEU 34 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 2ou1L1 GLN 35 H -0.06 0.01 0.19 -0.55 8.47 8.07 2ou1L1 GLN 35 HA -0.05 0.13 0.64 -0.75 4.36 4.32 2ou1L1 GLN 35 HB2 -0.05 0.20 -0.01 -0.04 2.15 2.25 2ou1L1 GLN 35 HB3 -0.07 -0.11 0.03 -0.04 2.02 1.83 2ou1L1 GLN 35 HG2 -0.08 -0.14 -0.15 -0.04 2.40 1.99 2ou1L1 GLN 35 HG3 -0.05 0.05 0.03 -0.04 2.39 2.37 2ou1L1 GLN 35 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2ou1L1 GLN 35 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.61 2ou1L1 ALA 36 H -0.08 0.22 0.10 -0.55 8.40 8.09 2ou1L1 ALA 36 HA -0.15 0.08 0.59 -0.75 4.34 4.11 2ou1L1 ALA 36 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 2ou1L1 GLU 37 H -0.16 0.31 -0.54 -0.55 8.60 7.66 2ou1L1 GLU 37 HA -0.18 0.16 0.48 -0.75 4.29 3.99 2ou1L1 GLU 37 HB2 -0.11 0.05 0.07 -0.04 2.09 2.06 2ou1L1 GLU 37 HB3 -0.16 -0.09 0.20 -0.04 1.99 1.90 2ou1L1 GLU 37 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 2ou1L1 GLU 37 HG3 -0.13 0.00 -0.15 -0.04 2.34 2.02 2ou1L1 ALA 38 H -0.28 0.22 0.13 -0.55 8.40 7.92 2ou1L1 ALA 38 HA -1.13 0.22 0.88 -0.75 4.34 3.55 2ou1L1 ALA 38 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44 2ou1L1 LYS 39 H -0.37 0.10 -0.07 -0.55 8.42 7.53 2ou1L1 LYS 39 HA -1.10 0.15 0.52 -0.75 4.32 3.14 2ou1L1 LYS 39 HB2 -0.33 0.10 0.16 -0.04 1.87 1.76 2ou1L1 LYS 39 HB3 -0.22 -0.00 0.03 -0.04 1.79 1.55 2ou1L1 LYS 39 HG2 -0.12 -0.03 -0.02 -0.04 1.46 1.24 2ou1L1 LYS 39 HG3 -0.36 -0.01 0.06 -0.04 1.46 1.11 2ou1L1 LYS 39 HD2 -0.14 0.08 -0.07 -0.04 1.69 1.52 2ou1L1 LYS 39 HD3 -0.09 0.04 -0.19 -0.04 1.68 1.39 2ou1L1 LYS 39 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 2ou1L1 LYS 39 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2ou1L1 SER 40 H -0.33 0.12 -0.58 -0.55 8.46 7.12 2ou1L1 SER 40 HA -0.04 0.14 0.49 -0.75 4.49 4.32 2ou1L1 SER 40 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.90 2ou1L1 SER 40 HB3 -0.13 0.10 0.09 -0.04 3.93 3.95 2ou1L1 TYR 41 H -0.26 0.13 -0.51 -0.55 8.29 7.10 2ou1L1 TYR 41 HA 0.05 0.02 0.50 -0.75 4.56 4.38 2ou1L1 TYR 41 HB2 0.07 0.29 0.12 -0.04 3.06 3.50 2ou1L1 TYR 41 HB3 0.08 -0.02 0.09 -0.04 2.98 3.09 2ou1L1 TYR 41 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 2ou1L1 TYR 41 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 2ou1L1 PHE 42 H 0.20 0.19 -0.59 -0.55 8.34 7.59 2ou1L1 PHE 42 HA 0.05 0.05 0.38 -0.75 4.62 4.35 2ou1L1 PHE 42 HB2 0.01 0.44 0.12 -0.04 3.15 3.68 2ou1L1 PHE 42 HB3 0.02 -0.01 -0.03 -0.04 3.06 3.00 2ou1L1 PHE 42 HD2 0.03 -0.03 -0.01 -0.04 7.28 7.23 2ou1L1 PHE 42 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 2ou1L1 PHE 42 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2ou1L1 GLU 43 H 0.17 0.19 -0.59 -0.55 8.60 7.83 2ou1L1 GLU 43 HA 0.09 0.14 0.75 -0.75 4.29 4.52 2ou1L1 GLU 43 HB2 0.07 0.14 0.13 -0.04 2.09 2.39 2ou1L1 GLU 43 HB3 0.06 -0.02 0.04 -0.04 1.99 2.02 2ou1L1 GLU 43 HG2 0.07 0.00 -0.04 -0.04 2.34 2.34 2ou1L1 GLU 43 HG3 0.11 0.06 -0.03 -0.04 2.34 2.44 2ou1L1 LYS 44 H 0.15 0.45 0.14 -0.55 8.42 8.60 2ou1L1 LYS 44 HA 0.07 0.10 0.44 -0.75 4.32 4.18 2ou1L1 LYS 44 HB2 0.21 -0.08 0.18 -0.04 1.87 2.14 2ou1L1 LYS 44 HB3 0.08 0.02 -0.02 -0.04 1.79 1.83 2ou1L1 LYS 44 HG2 0.09 -0.00 0.01 -0.04 1.46 1.51 2ou1L1 LYS 44 HG3 0.13 0.23 0.02 -0.04 1.46 1.79 2ou1L1 LYS 44 HD2 0.46 -0.06 -0.14 -0.04 1.69 1.91 2ou1L1 LYS 44 HD3 0.15 0.01 -0.03 -0.04 1.68 1.76 2ou1L1 LYS 44 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 2ou1L1 LYS 44 HE3 0.09 -0.02 -0.05 -0.04 2.99 2.97 2ou1L1 SER 45 H 0.12 0.60 0.05 -0.55 8.46 8.68 2ou1L1 SER 45 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2ou1L1 SER 45 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2ou1L1 SER 45 HB3 0.03 -0.03 0.09 -0.04 3.93 3.99 2ou1L1 LYS 46 H 0.07 0.16 -0.76 -0.55 8.42 7.33 2ou1L1 LYS 46 HA 0.01 0.06 0.55 -0.75 4.32 4.19 2ou1L1 LYS 46 HB2 0.03 0.29 0.14 -0.04 1.87 2.30 2ou1L1 LYS 46 HB3 0.04 0.13 0.11 -0.04 1.79 2.04 2ou1L1 LYS 46 HG2 0.01 -0.07 0.03 -0.04 1.46 1.38 2ou1L1 LYS 46 HG3 0.00 -0.05 0.11 -0.04 1.46 1.48 2ou1L1 LYS 46 HD2 0.01 0.09 0.07 -0.04 1.69 1.81 2ou1L1 LYS 46 HD3 0.03 -0.01 0.05 -0.04 1.68 1.71 2ou1L1 LYS 46 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2ou1L1 LYS 46 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2ou1L1 GLU 47 H 0.04 0.33 -0.34 -0.55 8.60 8.09 2ou1L1 GLU 47 HA 0.02 0.01 0.63 -0.75 4.29 4.19 2ou1L1 GLU 47 HB2 0.04 0.08 0.25 -0.04 2.09 2.42 2ou1L1 GLU 47 HB3 0.02 -0.07 0.23 -0.04 1.99 2.13 2ou1L1 GLU 47 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 2ou1L1 GLU 47 HG3 0.04 0.19 0.07 -0.04 2.34 2.59 2ou1L1 GLN 48 H 0.02 0.04 -1.02 -0.55 8.47 6.96 2ou1L1 GLN 48 HA 0.01 0.11 0.72 -0.75 4.36 4.45 2ou1L1 GLN 48 HB2 0.01 0.14 0.08 -0.04 2.15 2.34 2ou1L1 GLN 48 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2ou1L1 GLN 48 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 2ou1L1 GLN 48 HG3 0.02 0.28 -0.22 -0.04 2.39 2.43 2ou1L1 GLN 48 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.80 2ou1L1 GLN 48 HE22 0.00 0.03 -0.10 -0.04 7.69 7.58 2ou1L1 LEU 49 H 0.01 0.09 -0.15 -0.55 8.37 7.77 2ou1L1 LEU 49 HA 0.00 0.13 0.75 -0.75 4.35 4.48 2ou1L1 LEU 49 HB2 0.00 0.14 0.21 -0.04 1.64 1.95 2ou1L1 LEU 49 HB3 0.00 0.08 0.24 -0.04 1.64 1.92 2ou1L1 LEU 49 HG -0.00 -0.01 0.08 -0.04 1.64 1.67 2ou1L1 LEU 49 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2ou1L1 LEU 49 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 2ou1L1 THR 50 H 0.01 0.44 0.21 -0.55 8.28 8.39 2ou1L1 THR 50 HA 0.00 0.10 0.59 -0.75 4.39 4.33 2ou1L1 THR 50 HB 0.01 0.06 0.12 -0.04 4.32 4.46 2ou1L1 THR 50 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 2ou1L1 PRO 51 HA -0.00 0.10 0.56 -0.51 4.44 4.59 2ou1L1 PRO 51 HB2 0.00 0.09 -0.05 -0.04 2.28 2.28 2ou1L1 PRO 51 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2ou1L1 PRO 51 HG2 0.01 0.33 0.07 -0.04 2.03 2.40 2ou1L1 PRO 51 HG3 0.01 0.00 -0.03 -0.04 2.03 1.97 2ou1L1 PRO 51 HD2 0.01 -0.00 -0.59 -0.04 3.68 3.05 2ou1L1 PRO 51 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 2ou1L1 LEU 52 H 0.00 0.25 -0.51 -0.55 8.37 7.56 2ou1L1 LEU 52 HA -0.00 0.09 0.47 -0.75 4.35 4.15 2ou1L1 LEU 52 HB2 0.00 0.13 0.04 -0.04 1.64 1.77 2ou1L1 LEU 52 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2ou1L1 LEU 52 HG 0.00 0.07 0.04 -0.04 1.64 1.71 2ou1L1 LEU 52 HD13 0.00 0.00 0.07 -0.04 0.93 0.97 2ou1L1 LEU 52 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2ou1L1 ILE 53 H 0.00 0.29 -0.31 -0.55 8.25 7.68 2ou1L1 ILE 53 HA 0.00 0.09 0.51 -0.75 4.18 4.03 2ou1L1 ILE 53 HB 0.00 0.07 0.12 -0.04 1.89 2.04 2ou1L1 ILE 53 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 2ou1L1 ILE 53 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 2ou1L1 ILE 53 HG23 -0.00 0.00 0.06 -0.04 0.93 0.95 2ou1L1 ILE 53 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 2ou1L1 LYS 54 H -0.00 0.27 -0.37 -0.55 8.42 7.76 2ou1L1 LYS 54 HA -0.01 0.07 0.55 -0.75 4.32 4.17 2ou1L1 LYS 54 HB2 -0.00 0.10 0.22 -0.04 1.87 2.14 2ou1L1 LYS 54 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2ou1L1 LYS 54 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2ou1L1 LYS 54 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 2ou1L1 LYS 54 HD2 -0.00 -0.08 -0.12 -0.04 1.69 1.45 2ou1L1 LYS 54 HD3 -0.00 0.31 0.08 -0.04 1.68 2.03 2ou1L1 LYS 54 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2ou1L1 LYS 54 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2ou1L1 LYS 55 H -0.01 0.28 -0.51 -0.55 8.42 7.63 2ou1L1 LYS 55 HA -0.02 0.02 0.47 -0.75 4.32 4.03 2ou1L1 LYS 55 HB2 -0.01 0.17 0.19 -0.04 1.87 2.18 2ou1L1 LYS 55 HB3 -0.01 0.14 0.05 -0.04 1.79 1.94 2ou1L1 LYS 55 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 2ou1L1 LYS 55 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.46 2ou1L1 LYS 55 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 2ou1L1 LYS 55 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2ou1L1 LYS 55 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ou1L1 LYS 55 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ou1L1 ALA 56 H -0.01 0.32 -0.67 -0.55 8.40 7.49 2ou1L1 ALA 56 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2ou1L1 ALA 56 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 2ou1L1 GLY 57 H -0.03 0.45 -0.46 -0.55 8.43 7.84 2ou1L1 GLY 57 HA2 -0.03 0.00 0.47 -0.51 4.01 3.94 2ou1L1 GLY 57 HA3 -0.03 0.14 0.31 -0.51 4.01 3.91 2ou1L1 THR 58 H -0.06 0.28 -0.16 -0.55 8.28 7.80 2ou1L1 THR 58 HA -0.10 0.08 0.52 -0.75 4.39 4.14 2ou1L1 THR 58 HB -0.05 -0.02 0.07 -0.04 4.32 4.28 2ou1L1 THR 58 HG23 -0.05 0.02 0.02 -0.04 1.22 1.16 2ou1L1 GLU 59 H -0.11 0.14 -0.57 -0.55 8.60 7.52 2ou1L1 GLU 59 HA -0.40 0.15 0.70 -0.75 4.29 3.99 2ou1L1 GLU 59 HB2 -0.07 -0.03 0.23 -0.04 2.09 2.17 2ou1L1 GLU 59 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.89 2ou1L1 GLU 59 HG2 -0.06 -0.02 -0.02 -0.04 2.34 2.20 2ou1L1 GLU 59 HG3 -0.06 0.25 -0.00 -0.04 2.34 2.49 2ou1L1 LEU 60 H -0.09 0.51 0.16 -0.55 8.37 8.41 2ou1L1 LEU 60 HA 0.07 0.05 0.42 -0.75 4.35 4.12 2ou1L1 LEU 60 HB2 -0.01 0.09 0.24 -0.04 1.64 1.92 2ou1L1 LEU 60 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 2ou1L1 LEU 60 HG 0.04 -0.03 0.13 -0.04 1.64 1.74 2ou1L1 LEU 60 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2ou1L1 LEU 60 HD23 0.10 -0.00 0.02 -0.04 0.89 0.97 2ou1L1 VAL 61 H -0.06 0.32 0.08 -0.55 8.24 8.02 2ou1L1 VAL 61 HA -0.02 -0.01 0.32 -0.75 4.13 3.67 2ou1L1 VAL 61 HB -0.07 0.34 0.17 -0.04 2.12 2.51 2ou1L1 VAL 61 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.82 2ou1L1 VAL 61 HG23 -0.03 -0.03 0.14 -0.04 0.95 0.99 2ou1L1 ASN 62 H -0.19 0.21 -0.58 -0.55 8.53 7.42 2ou1L1 ASN 62 HA -0.17 0.03 0.44 -0.75 4.76 4.31 2ou1L1 ASN 62 HB2 -0.39 0.21 0.03 -0.04 2.88 2.69 2ou1L1 ASN 62 HB3 -0.08 -0.05 0.02 -0.04 2.79 2.64 2ou1L1 ASN 62 HD21 -0.08 -0.08 0.07 -0.04 7.03 6.90 2ou1L1 ASN 62 HD22 -0.07 -0.03 0.07 -0.04 7.74 7.66 2ou1L1 PHE 63 H -0.23 0.42 -0.07 -0.55 8.34 7.91 2ou1L1 PHE 63 HA -0.06 0.02 0.50 -0.75 4.62 4.31 2ou1L1 PHE 63 HB2 0.02 0.11 0.21 -0.04 3.15 3.45 2ou1L1 PHE 63 HB3 -0.22 -0.07 0.05 -0.04 3.06 2.79 2ou1L1 PHE 63 HD2 0.05 -0.07 -0.04 -0.04 7.28 7.18 2ou1L1 PHE 63 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.30 2ou1L1 PHE 63 HZ 0.01 -0.03 0.02 -0.04 7.32 7.27 2ou1L1 LEU 64 H 0.10 0.66 -0.07 -0.55 8.37 8.51 2ou1L1 LEU 64 HA 0.31 0.01 0.39 -0.75 4.35 4.31 2ou1L1 LEU 64 HB2 0.06 0.09 0.07 -0.04 1.64 1.81 2ou1L1 LEU 64 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.63 2ou1L1 LEU 64 HG 0.16 -0.01 0.01 -0.04 1.64 1.75 2ou1L1 LEU 64 HD13 0.20 0.01 -0.08 -0.04 0.93 1.02 2ou1L1 LEU 64 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 2ou1L1 SER 65 H -0.06 0.41 -0.35 -0.55 8.46 7.92 2ou1L1 SER 65 HA -0.04 0.02 0.44 -0.75 4.49 4.15 2ou1L1 SER 65 HB2 -0.13 0.07 0.15 -0.04 3.95 4.00 2ou1L1 SER 65 HB3 -0.33 0.21 0.19 -0.04 3.93 3.96 2ou1L1 TYR 66 H -0.12 0.41 -0.12 -0.55 8.29 7.91 2ou1L1 TYR 66 HA -0.04 0.00 0.46 -0.75 4.56 4.23 2ou1L1 TYR 66 HB2 -0.28 0.14 0.22 -0.04 3.06 3.10 2ou1L1 TYR 66 HB3 -0.17 -0.04 0.03 -0.04 2.98 2.76 2ou1L1 TYR 66 HD2 0.02 -0.02 0.01 -0.04 7.15 7.12 2ou1L1 TYR 66 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2ou1L1 PHE 67 H -0.05 0.53 -0.14 -0.55 8.34 8.12 2ou1L1 PHE 67 HA 0.07 0.04 0.42 -0.75 4.62 4.40 2ou1L1 PHE 67 HB2 0.07 0.09 0.11 -0.04 3.15 3.39 2ou1L1 PHE 67 HB3 0.04 -0.03 -0.00 -0.04 3.06 3.04 2ou1L1 PHE 67 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.20 2ou1L1 PHE 67 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2ou1L1 PHE 67 HZ -0.10 -0.02 -0.02 -0.04 7.32 7.14 2ou1L1 VAL 68 H 0.14 0.43 -0.26 -0.55 8.24 8.01 2ou1L1 VAL 68 HA 0.09 0.05 0.45 -0.75 4.13 3.97 2ou1L1 VAL 68 HB 0.04 0.13 0.18 -0.04 2.12 2.43 2ou1L1 VAL 68 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 2ou1L1 VAL 68 HG23 0.07 0.08 0.05 -0.04 0.95 1.11 2ou1L1 GLU 69 H 0.07 0.51 -0.09 -0.55 8.60 8.54 2ou1L1 GLU 69 HA 0.04 -0.00 0.49 -0.75 4.29 4.06 2ou1L1 GLU 69 HB2 0.10 0.12 0.23 -0.04 2.09 2.50 2ou1L1 GLU 69 HB3 0.07 -0.05 0.06 -0.04 1.99 2.03 2ou1L1 GLU 69 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 2ou1L1 GLU 69 HG3 -0.01 0.31 0.12 -0.04 2.34 2.72 2ou1L1 LEU 70 H 0.12 0.60 -0.08 -0.55 8.37 8.46 2ou1L1 LEU 70 HA 0.06 0.04 0.54 -0.75 4.35 4.25 2ou1L1 LEU 70 HB2 0.14 0.12 0.13 -0.04 1.64 2.00 2ou1L1 LEU 70 HB3 0.09 -0.03 0.14 -0.04 1.64 1.80 2ou1L1 LEU 70 HG 0.05 -0.03 0.05 -0.04 1.64 1.67 2ou1L1 LEU 70 HD13 0.10 0.03 0.01 -0.04 0.93 1.03 2ou1L1 LEU 70 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 2ou1L1 GLY 71 H 0.08 0.15 -0.81 -0.55 8.43 7.30 2ou1L1 GLY 71 HA2 0.05 0.13 0.87 -0.51 4.01 4.55 2ou1L1 GLY 71 HA3 0.06 0.06 0.31 -0.51 4.01 3.94 2ou1L1 THR 72 H 0.04 0.21 0.02 -0.55 8.28 8.00 2ou1L1 THR 72 HA 0.02 0.18 0.97 -0.75 4.39 4.81 2ou1L1 THR 72 HB 0.03 0.02 0.16 -0.04 4.32 4.48 2ou1L1 THR 72 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 2ou1L1 GLN 73 H 0.03 0.40 0.23 -0.55 8.47 8.59 2ou1L1 GLN 73 HA 0.02 0.00 0.42 -0.75 4.36 4.05 2ou1L1 GLN 73 HB2 0.03 0.17 0.19 -0.04 2.15 2.50 2ou1L1 GLN 73 HB3 0.02 -0.05 0.03 -0.04 2.02 1.99 2ou1L1 GLN 73 HG2 0.02 -0.05 0.08 -0.04 2.40 2.41 2ou1L1 GLN 73 HG3 0.03 0.03 0.22 -0.04 2.39 2.62 2ou1L1 GLN 73 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 2ou1L1 GLN 73 HE22 0.04 -0.04 0.12 -0.04 7.69 7.76 2ou1L1 PRO 74 HA 0.02 0.07 0.40 -0.51 4.44 4.41 2ou1L1 PRO 74 HB2 0.02 0.05 -0.10 -0.04 2.28 2.21 2ou1L1 PRO 74 HB3 0.02 -0.00 0.02 -0.04 2.02 2.02 2ou1L1 PRO 74 HG2 0.03 0.25 0.01 -0.04 2.03 2.27 2ou1L1 PRO 74 HG3 0.02 -0.02 0.00 -0.04 2.03 1.99 2ou1L1 PRO 74 HD2 0.03 0.06 -0.47 -0.04 3.68 3.26 2ou1L1 PRO 74 HD3 0.03 0.14 0.08 -0.04 3.65 3.87 2ou1L1 ALA 75 H 0.02 0.19 -0.50 -0.55 8.40 7.56 2ou1L1 ALA 75 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2ou1L1 ALA 75 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2ou1L1 THR 76 H 0.01 0.32 -0.27 -0.55 8.28 7.80 2ou1L1 THR 76 HA 0.01 0.05 0.31 -0.75 4.39 4.00 2ou1L1 THR 76 HB 0.01 0.09 0.10 -0.04 4.32 4.49 2ou1L1 THR 76 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19