============================================================================= 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 11 0.840 15.784 36.580 67.608 -99.200 -91.000 PHE 12 1.000 22.793 39.656 64.095 -99.200 -91.000 TYR 18 0.840 15.054 47.597 68.428 -99.200 -91.000 TYR 38 0.840 18.470 77.224 62.178 -99.200 -91.000 PHE 39 1.000 13.851 77.257 56.089 -99.200 -91.000 PHE 60 1.000 16.286 111.468 61.606 -99.200 -91.000 TYR 63 0.840 13.265 114.964 66.564 -99.200 -91.000 PHE 64 1.000 14.513 117.271 58.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ou1G1 GLU 4 HA 0.00 -0.03 0.13 -0.75 4.29 3.64 2ou1G1 GLU 4 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2ou1G1 GLU 4 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 2ou1G1 GLU 4 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2ou1G1 GLU 4 HG3 0.00 0.01 0.01 -0.04 2.34 2.31 2ou1G1 PRO 5 HA -0.00 0.10 0.71 -0.51 4.44 4.75 2ou1G1 PRO 5 HB2 -0.00 -0.05 -0.01 -0.04 2.28 2.18 2ou1G1 PRO 5 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 2ou1G1 PRO 5 HG2 0.00 -0.10 0.18 -0.04 2.03 2.08 2ou1G1 PRO 5 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2ou1G1 PRO 5 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2ou1G1 PRO 5 HD3 0.00 0.17 0.11 -0.04 3.65 3.89 2ou1G1 CYS 6 H -0.01 0.21 0.13 -0.55 8.50 8.29 2ou1G1 CYS 6 HA -0.00 0.12 0.61 -0.75 4.58 4.56 2ou1G1 CYS 6 HB2 -0.01 0.12 0.15 -0.04 2.97 3.20 2ou1G1 CYS 6 HB3 -0.01 -0.01 0.26 -0.04 2.97 3.17 2ou1G1 VAL 7 H -0.00 0.67 0.08 -0.55 8.24 8.44 2ou1G1 VAL 7 HA -0.02 0.08 0.45 -0.75 4.13 3.89 2ou1G1 VAL 7 HB 0.00 0.10 0.07 -0.04 2.12 2.26 2ou1G1 VAL 7 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2ou1G1 VAL 7 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 2ou1G1 GLU 8 H -0.01 0.15 -0.35 -0.55 8.60 7.84 2ou1G1 GLU 8 HA 0.00 0.06 0.39 -0.75 4.29 3.99 2ou1G1 GLU 8 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.07 2ou1G1 GLU 8 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2ou1G1 GLU 8 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2ou1G1 GLU 8 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2ou1G1 SER 9 H -0.03 0.37 -0.47 -0.55 8.46 7.77 2ou1G1 SER 9 HA -0.04 0.09 0.46 -0.75 4.49 4.24 2ou1G1 SER 9 HB2 -0.05 0.01 0.05 -0.04 3.95 3.92 2ou1G1 SER 9 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 2ou1G1 LEU 10 H -0.10 0.32 -0.15 -0.55 8.37 7.90 2ou1G1 LEU 10 HA -0.33 0.10 0.55 -0.75 4.35 3.91 2ou1G1 LEU 10 HB2 -0.14 0.14 0.18 -0.04 1.64 1.78 2ou1G1 LEU 10 HB3 -0.35 0.00 0.05 -0.04 1.64 1.30 2ou1G1 LEU 10 HG -0.08 -0.04 0.07 -0.04 1.64 1.55 2ou1G1 LEU 10 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2ou1G1 LEU 10 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 2ou1G1 VAL 11 H -0.11 0.38 -0.03 -0.55 8.24 7.93 2ou1G1 VAL 11 HA -0.04 0.07 0.43 -0.75 4.13 3.84 2ou1G1 VAL 11 HB 0.07 0.06 0.06 -0.04 2.12 2.27 2ou1G1 VAL 11 HG13 0.24 0.00 0.02 -0.04 0.97 1.19 2ou1G1 VAL 11 HG23 0.04 0.07 0.01 -0.04 0.95 1.03 2ou1G1 SER 12 H -0.05 0.39 -0.36 -0.55 8.46 7.90 2ou1G1 SER 12 HA 0.11 0.05 0.47 -0.75 4.49 4.37 2ou1G1 SER 12 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2ou1G1 SER 12 HB3 0.01 0.08 0.13 -0.04 3.93 4.11 2ou1G1 GLN 13 H -0.15 0.41 -0.22 -0.55 8.47 7.97 2ou1G1 GLN 13 HA -0.04 0.02 0.40 -0.75 4.36 3.99 2ou1G1 GLN 13 HB2 -0.31 0.13 0.22 -0.04 2.15 2.15 2ou1G1 GLN 13 HB3 -0.09 -0.05 0.05 -0.04 2.02 1.89 2ou1G1 GLN 13 HG2 -0.06 -0.06 0.07 -0.04 2.40 2.31 2ou1G1 GLN 13 HG3 -0.10 0.29 0.18 -0.04 2.39 2.73 2ou1G1 GLN 13 HE21 -0.08 -0.04 -0.07 -0.04 6.97 6.74 2ou1G1 GLN 13 HE22 -0.11 0.11 -0.33 -0.04 7.69 7.32 2ou1G1 TYR 14 H -0.21 0.38 -0.37 -0.55 8.29 7.54 2ou1G1 TYR 14 HA -0.07 0.05 0.50 -0.75 4.56 4.29 2ou1G1 TYR 14 HB2 -0.18 0.14 0.16 -0.04 3.06 3.15 2ou1G1 TYR 14 HB3 -0.20 -0.03 0.03 -0.04 2.98 2.73 2ou1G1 TYR 14 HD2 -0.07 -0.04 -0.03 -0.04 7.15 6.96 2ou1G1 TYR 14 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.71 2ou1G1 PHE 15 H 0.18 0.49 -0.06 -0.55 8.34 8.40 2ou1G1 PHE 15 HA 0.05 0.02 0.50 -0.75 4.62 4.44 2ou1G1 PHE 15 HB2 0.03 0.13 0.20 -0.04 3.15 3.47 2ou1G1 PHE 15 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 2ou1G1 PHE 15 HD2 0.04 0.03 0.04 -0.04 7.28 7.34 2ou1G1 PHE 15 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 2ou1G1 PHE 15 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2ou1G1 GLN 16 H 0.08 0.32 -0.54 -0.55 8.47 7.78 2ou1G1 GLN 16 HA 0.03 0.06 0.64 -0.75 4.36 4.34 2ou1G1 GLN 16 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 2ou1G1 GLN 16 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 2ou1G1 GLN 16 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2ou1G1 GLN 16 HG3 0.03 0.21 -0.03 -0.04 2.39 2.56 2ou1G1 GLN 16 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2ou1G1 GLN 16 HE22 -0.00 -0.05 -0.43 -0.04 7.69 7.16 2ou1G1 THR 17 H -0.01 0.41 -0.09 -0.55 8.28 8.05 2ou1G1 THR 17 HA -0.20 0.04 0.55 -0.75 4.39 4.02 2ou1G1 THR 17 HB -0.09 0.17 0.21 -0.04 4.32 4.57 2ou1G1 THR 17 HG23 -0.49 -0.02 0.01 -0.04 1.22 0.68 2ou1G1 VAL 18 H -0.02 0.37 -0.24 -0.55 8.24 7.80 2ou1G1 VAL 18 HA 0.11 0.04 0.43 -0.75 4.13 3.96 2ou1G1 VAL 18 HB 0.15 0.18 0.09 -0.04 2.12 2.49 2ou1G1 VAL 18 HG13 0.15 -0.01 -0.02 -0.04 0.97 1.05 2ou1G1 VAL 18 HG23 0.07 0.10 0.07 -0.04 0.95 1.15 2ou1G1 THR 19 H 0.00 0.20 -0.58 -0.55 8.28 7.36 2ou1G1 THR 19 HA 0.04 0.04 0.41 -0.75 4.39 4.13 2ou1G1 THR 19 HB -0.01 0.26 0.18 -0.04 4.32 4.71 2ou1G1 THR 19 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 2ou1G1 ASP 20 H -0.10 0.40 -0.18 -0.55 8.40 7.97 2ou1G1 ASP 20 HA -0.02 0.02 0.43 -0.75 4.63 4.30 2ou1G1 ASP 20 HB2 -0.27 0.18 0.20 -0.04 2.71 2.78 2ou1G1 ASP 20 HB3 -0.07 -0.04 0.06 -0.04 2.70 2.61 2ou1G1 TYR 21 H -0.14 0.47 -0.25 -0.55 8.29 7.82 2ou1G1 TYR 21 HA 0.01 0.02 0.45 -0.75 4.56 4.29 2ou1G1 TYR 21 HB2 0.02 0.16 0.17 -0.04 3.06 3.37 2ou1G1 TYR 21 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 2ou1G1 TYR 21 HD2 0.01 -0.04 -0.00 -0.04 7.15 7.07 2ou1G1 TYR 21 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2ou1G1 GLY 22 H 0.11 0.47 -0.25 -0.55 8.43 8.22 2ou1G1 GLY 22 HA2 0.07 0.02 0.49 -0.51 4.01 4.08 2ou1G1 GLY 22 HA3 0.06 0.09 0.34 -0.51 4.01 3.99 2ou1G1 LYS 23 H 0.05 0.46 -0.21 -0.55 8.42 8.16 2ou1G1 LYS 23 HA 0.03 0.02 0.51 -0.75 4.32 4.12 2ou1G1 LYS 23 HB2 0.02 0.15 0.21 -0.04 1.87 2.21 2ou1G1 LYS 23 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 2ou1G1 LYS 23 HG2 0.02 -0.05 0.03 -0.04 1.46 1.41 2ou1G1 LYS 23 HG3 0.02 0.28 0.02 -0.04 1.46 1.73 2ou1G1 LYS 23 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 2ou1G1 LYS 23 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2ou1G1 LYS 23 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2ou1G1 LYS 23 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.86 2ou1G1 ASP 24 H 0.07 0.52 -0.15 -0.55 8.40 8.30 2ou1G1 ASP 24 HA 0.04 0.01 0.46 -0.75 4.63 4.39 2ou1G1 ASP 24 HB2 0.10 0.17 0.19 -0.04 2.71 3.13 2ou1G1 ASP 24 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 2ou1G1 LEU 25 H 0.06 0.42 -0.26 -0.55 8.37 8.04 2ou1G1 LEU 25 HA 0.02 0.02 0.42 -0.75 4.35 4.06 2ou1G1 LEU 25 HB2 0.04 0.17 0.16 -0.04 1.64 1.97 2ou1G1 LEU 25 HB3 0.02 -0.05 0.03 -0.04 1.64 1.61 2ou1G1 LEU 25 HG 0.05 0.32 0.13 -0.04 1.64 2.10 2ou1G1 LEU 25 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 2ou1G1 LEU 25 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2ou1G1 MET 26 H 0.03 0.38 -0.29 -0.55 8.47 8.04 2ou1G1 MET 26 HA 0.02 0.04 0.45 -0.75 4.52 4.27 2ou1G1 MET 26 HB2 0.02 0.16 0.23 -0.04 2.15 2.53 2ou1G1 MET 26 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 2ou1G1 MET 26 HG2 0.02 -0.05 0.05 -0.04 2.63 2.60 2ou1G1 MET 26 HG3 0.03 0.30 0.11 -0.04 2.56 2.95 2ou1G1 MET 26 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2ou1G1 GLU 27 H 0.02 0.61 -0.07 -0.55 8.60 8.61 2ou1G1 GLU 27 HA 0.01 -0.00 0.46 -0.75 4.29 4.00 2ou1G1 GLU 27 HB2 0.02 0.13 0.18 -0.04 2.09 2.38 2ou1G1 GLU 27 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2ou1G1 GLU 27 HG2 0.01 -0.06 0.05 -0.04 2.34 2.31 2ou1G1 GLU 27 HG3 0.02 0.24 0.13 -0.04 2.34 2.69 2ou1G1 LYS 28 H 0.02 0.48 -0.30 -0.55 8.42 8.06 2ou1G1 LYS 28 HA 0.01 0.02 0.48 -0.75 4.32 4.07 2ou1G1 LYS 28 HB2 0.01 0.13 0.13 -0.04 1.87 2.11 2ou1G1 LYS 28 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 2ou1G1 LYS 28 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 2ou1G1 LYS 28 HG3 0.02 0.28 0.09 -0.04 1.46 1.81 2ou1G1 LYS 28 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2ou1G1 LYS 28 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2ou1G1 LYS 28 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ou1G1 LYS 28 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2ou1G1 VAL 29 H 0.01 0.33 -0.56 -0.55 8.24 7.47 2ou1G1 VAL 29 HA 0.01 0.11 0.91 -0.75 4.13 4.41 2ou1G1 VAL 29 HB 0.01 0.11 0.15 -0.04 2.12 2.35 2ou1G1 VAL 29 HG13 0.01 -0.03 0.02 -0.04 0.97 0.93 2ou1G1 VAL 29 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2ou1G1 LYS 30 H 0.01 0.39 0.11 -0.55 8.42 8.37 2ou1G1 LYS 30 HA 0.01 0.03 0.44 -0.75 4.32 4.04 2ou1G1 LYS 30 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2ou1G1 LYS 30 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2ou1G1 LYS 30 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2ou1G1 LYS 30 HG3 0.01 0.29 -0.04 -0.04 1.46 1.68 2ou1G1 LYS 30 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.54 2ou1G1 LYS 30 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 2ou1G1 LYS 30 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2ou1G1 LYS 30 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.83 2ou1G1 SER 31 H 0.01 0.25 -0.41 -0.55 8.46 7.75 2ou1G1 SER 31 HA 0.00 0.13 0.50 -0.75 4.49 4.37 2ou1G1 SER 31 HB2 -0.00 -0.09 -0.04 -0.04 3.95 3.78 2ou1G1 SER 31 HB3 0.00 0.02 0.05 -0.04 3.93 3.97 2ou1G1 PRO 32 HA -0.03 -0.16 0.47 -0.51 4.44 4.22 2ou1G1 PRO 32 HB2 -0.01 0.00 0.04 -0.04 2.28 2.28 2ou1G1 PRO 32 HB3 -0.01 0.01 0.13 -0.04 2.02 2.12 2ou1G1 PRO 32 HG2 0.00 0.18 0.11 -0.04 2.03 2.28 2ou1G1 PRO 32 HG3 0.00 0.10 0.17 -0.04 2.03 2.25 2ou1G1 PRO 32 HD2 0.00 -0.13 -0.37 -0.04 3.68 3.15 2ou1G1 PRO 32 HD3 -0.00 0.19 0.10 -0.04 3.65 3.90 2ou1G1 GLU 33 H -0.00 0.41 -0.53 -0.55 8.60 7.93 2ou1G1 GLU 33 HA 0.00 0.00 0.44 -0.75 4.29 3.98 2ou1G1 GLU 33 HB2 0.01 0.16 0.04 -0.04 2.09 2.26 2ou1G1 GLU 33 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2ou1G1 GLU 33 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 2ou1G1 GLU 33 HG3 0.01 0.29 0.10 -0.04 2.34 2.70 2ou1G1 LEU 34 H -0.01 0.41 -0.51 -0.55 8.37 7.71 2ou1G1 LEU 34 HA 0.00 0.04 0.71 -0.75 4.35 4.35 2ou1G1 LEU 34 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 2ou1G1 LEU 34 HB3 0.04 -0.04 0.20 -0.04 1.64 1.80 2ou1G1 LEU 34 HG 0.03 -0.01 -0.38 -0.04 1.64 1.23 2ou1G1 LEU 34 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 2ou1G1 LEU 34 HD23 0.07 0.01 0.06 -0.04 0.89 0.99 2ou1G1 GLN 35 H -0.06 0.01 -0.19 -0.55 8.47 7.68 2ou1G1 GLN 35 HA -0.02 0.14 0.57 -0.75 4.36 4.29 2ou1G1 GLN 35 HB2 -0.01 0.22 -0.16 -0.04 2.15 2.16 2ou1G1 GLN 35 HB3 -0.03 -0.18 0.03 -0.04 2.02 1.80 2ou1G1 GLN 35 HG2 -0.03 -0.03 -0.11 -0.04 2.40 2.19 2ou1G1 GLN 35 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2ou1G1 GLN 35 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2ou1G1 GLN 35 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 2ou1G1 ALA 36 H -0.05 0.20 0.12 -0.55 8.40 8.12 2ou1G1 ALA 36 HA -0.08 0.11 0.44 -0.75 4.34 4.05 2ou1G1 ALA 36 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2ou1G1 GLU 37 H -0.13 0.15 -0.03 -0.55 8.60 8.04 2ou1G1 GLU 37 HA -0.39 0.17 0.68 -0.75 4.29 3.99 2ou1G1 GLU 37 HB2 -0.08 0.13 0.24 -0.04 2.09 2.33 2ou1G1 GLU 37 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 2ou1G1 GLU 37 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2ou1G1 GLU 37 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.24 2ou1G1 ALA 38 H -0.21 0.25 0.01 -0.55 8.40 7.90 2ou1G1 ALA 38 HA -0.33 0.05 0.32 -0.75 4.34 3.62 2ou1G1 ALA 38 HB3 -0.10 0.03 0.09 -0.04 1.41 1.38 2ou1G1 LYS 39 H -0.26 0.19 -0.39 -0.55 8.42 7.41 2ou1G1 LYS 39 HA -0.07 0.07 0.56 -0.75 4.32 4.13 2ou1G1 LYS 39 HB2 -0.06 0.42 0.09 -0.04 1.87 2.28 2ou1G1 LYS 39 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 2ou1G1 LYS 39 HG2 0.25 -0.02 -0.05 -0.04 1.46 1.59 2ou1G1 LYS 39 HG3 0.04 -0.10 -0.20 -0.04 1.46 1.16 2ou1G1 LYS 39 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2ou1G1 LYS 39 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.64 2ou1G1 LYS 39 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.94 2ou1G1 LYS 39 HE3 0.05 0.24 -0.07 -0.04 2.99 3.17 2ou1G1 SER 40 H -0.41 0.38 -0.22 -0.55 8.46 7.67 2ou1G1 SER 40 HA -0.08 0.01 0.49 -0.75 4.49 4.16 2ou1G1 SER 40 HB2 -0.06 -0.09 0.15 -0.04 3.95 3.90 2ou1G1 SER 40 HB3 -0.15 0.11 0.23 -0.04 3.93 4.07 2ou1G1 TYR 41 H -0.62 0.38 -0.39 -0.55 8.29 7.10 2ou1G1 TYR 41 HA -0.07 0.05 0.52 -0.75 4.56 4.30 2ou1G1 TYR 41 HB2 -0.37 0.15 0.02 -0.04 3.06 2.82 2ou1G1 TYR 41 HB3 -0.12 -0.04 0.05 -0.04 2.98 2.83 2ou1G1 TYR 41 HD2 -0.15 -0.02 -0.11 -0.04 7.15 6.83 2ou1G1 TYR 41 HE2 -0.07 -0.03 -0.10 -0.04 6.85 6.61 2ou1G1 PHE 42 H -0.21 0.30 -0.24 -0.55 8.34 7.64 2ou1G1 PHE 42 HA 0.05 0.05 0.48 -0.75 4.62 4.44 2ou1G1 PHE 42 HB2 -0.00 0.21 0.19 -0.04 3.15 3.51 2ou1G1 PHE 42 HB3 0.01 -0.04 0.03 -0.04 3.06 3.03 2ou1G1 PHE 42 HD2 0.01 -0.04 0.04 -0.04 7.28 7.26 2ou1G1 PHE 42 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 2ou1G1 PHE 42 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2ou1G1 GLU 43 H 0.11 0.36 -0.17 -0.55 8.60 8.35 2ou1G1 GLU 43 HA 0.08 0.06 0.47 -0.75 4.29 4.15 2ou1G1 GLU 43 HB2 0.04 0.11 0.19 -0.04 2.09 2.38 2ou1G1 GLU 43 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 2ou1G1 GLU 43 HG2 0.05 -0.03 0.02 -0.04 2.34 2.35 2ou1G1 GLU 43 HG3 0.07 0.20 0.09 -0.04 2.34 2.66 2ou1G1 LYS 44 H 0.07 0.57 -0.03 -0.55 8.42 8.48 2ou1G1 LYS 44 HA 0.04 0.04 0.40 -0.75 4.32 4.05 2ou1G1 LYS 44 HB2 0.09 0.06 0.15 -0.04 1.87 2.13 2ou1G1 LYS 44 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 2ou1G1 LYS 44 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 2ou1G1 LYS 44 HG3 0.05 0.16 0.14 -0.04 1.46 1.77 2ou1G1 LYS 44 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 2ou1G1 LYS 44 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2ou1G1 LYS 44 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2ou1G1 LYS 44 HE3 0.04 0.01 0.03 -0.04 2.99 3.02 2ou1G1 SER 45 H 0.10 0.51 -0.33 -0.55 8.46 8.19 2ou1G1 SER 45 HA 0.05 0.02 0.38 -0.75 4.49 4.19 2ou1G1 SER 45 HB2 0.08 -0.08 0.07 -0.04 3.95 3.97 2ou1G1 SER 45 HB3 0.10 0.08 0.15 -0.04 3.93 4.22 2ou1G1 LYS 46 H 0.07 0.42 -0.35 -0.55 8.42 8.01 2ou1G1 LYS 46 HA 0.04 0.00 0.62 -0.75 4.32 4.22 2ou1G1 LYS 46 HB2 0.05 0.22 0.19 -0.04 1.87 2.29 2ou1G1 LYS 46 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 2ou1G1 LYS 46 HG2 0.03 -0.08 0.06 -0.04 1.46 1.44 2ou1G1 LYS 46 HG3 0.07 0.26 0.14 -0.04 1.46 1.89 2ou1G1 LYS 46 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 2ou1G1 LYS 46 HD3 0.02 -0.06 0.03 -0.04 1.68 1.64 2ou1G1 LYS 46 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 2ou1G1 LYS 46 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2ou1G1 GLU 47 H 0.04 0.32 -0.33 -0.55 8.60 8.09 2ou1G1 GLU 47 HA 0.02 0.02 0.56 -0.75 4.29 4.13 2ou1G1 GLU 47 HB2 0.03 0.06 0.20 -0.04 2.09 2.34 2ou1G1 GLU 47 HB3 0.02 -0.05 0.22 -0.04 1.99 2.13 2ou1G1 GLU 47 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2ou1G1 GLU 47 HG3 0.03 0.27 -0.01 -0.04 2.34 2.59 2ou1G1 GLN 48 H 0.03 -0.06 -0.94 -0.55 8.47 6.95 2ou1G1 GLN 48 HA 0.01 0.12 0.77 -0.75 4.36 4.51 2ou1G1 GLN 48 HB2 0.02 0.18 0.14 -0.04 2.15 2.45 2ou1G1 GLN 48 HB3 0.01 -0.07 0.03 -0.04 2.02 1.96 2ou1G1 GLN 48 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2ou1G1 GLN 48 HG3 0.02 0.27 -0.31 -0.04 2.39 2.33 2ou1G1 GLN 48 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2ou1G1 GLN 48 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2ou1G1 LEU 49 H 0.02 0.29 0.16 -0.55 8.37 8.30 2ou1G1 LEU 49 HA 0.01 0.05 0.46 -0.75 4.35 4.12 2ou1G1 LEU 49 HB2 0.02 0.15 0.24 -0.04 1.64 2.01 2ou1G1 LEU 49 HB3 0.02 0.03 0.21 -0.04 1.64 1.86 2ou1G1 LEU 49 HG 0.01 -0.02 0.09 -0.04 1.64 1.69 2ou1G1 LEU 49 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 2ou1G1 LEU 49 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2ou1G1 THR 50 H 0.02 0.47 0.00 -0.55 8.28 8.22 2ou1G1 THR 50 HA 0.01 0.08 0.61 -0.75 4.39 4.34 2ou1G1 THR 50 HB 0.01 0.07 0.12 -0.04 4.32 4.48 2ou1G1 THR 50 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2ou1G1 PRO 51 HA 0.00 0.01 0.44 -0.51 4.44 4.38 2ou1G1 PRO 51 HB2 0.01 0.11 -0.03 -0.04 2.28 2.33 2ou1G1 PRO 51 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 2ou1G1 PRO 51 HG2 0.01 0.38 -0.05 -0.04 2.03 2.33 2ou1G1 PRO 51 HG3 0.01 -0.02 -0.03 -0.04 2.03 1.94 2ou1G1 PRO 51 HD2 0.01 -0.01 -0.67 -0.04 3.68 2.97 2ou1G1 PRO 51 HD3 0.01 0.12 0.01 -0.04 3.65 3.75 2ou1G1 LEU 52 H 0.01 0.48 -0.41 -0.55 8.37 7.90 2ou1G1 LEU 52 HA 0.00 0.04 0.48 -0.75 4.35 4.12 2ou1G1 LEU 52 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 2ou1G1 LEU 52 HB3 0.01 0.08 0.11 -0.04 1.64 1.79 2ou1G1 LEU 52 HG 0.01 0.25 0.10 -0.04 1.64 1.96 2ou1G1 LEU 52 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 2ou1G1 LEU 52 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2ou1G1 ILE 53 H 0.01 0.32 -0.36 -0.55 8.25 7.66 2ou1G1 ILE 53 HA 0.01 0.09 0.59 -0.75 4.18 4.11 2ou1G1 ILE 53 HB 0.01 0.15 0.20 -0.04 1.89 2.20 2ou1G1 ILE 53 HG12 0.01 -0.05 0.05 -0.04 1.49 1.45 2ou1G1 ILE 53 HG13 0.01 0.20 0.15 -0.04 1.21 1.52 2ou1G1 ILE 53 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.85 2ou1G1 ILE 53 HD13 0.01 -0.03 0.06 -0.04 0.88 0.88 2ou1G1 LYS 54 H 0.00 0.45 0.02 -0.55 8.42 8.34 2ou1G1 LYS 54 HA 0.00 0.05 0.47 -0.75 4.32 4.09 2ou1G1 LYS 54 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 2ou1G1 LYS 54 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 2ou1G1 LYS 54 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2ou1G1 LYS 54 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2ou1G1 LYS 54 HD2 0.00 -0.11 -0.08 -0.04 1.69 1.46 2ou1G1 LYS 54 HD3 0.00 0.23 0.03 -0.04 1.68 1.90 2ou1G1 LYS 54 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ou1G1 LYS 54 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2ou1G1 LYS 55 H -0.00 0.24 -0.72 -0.55 8.42 7.39 2ou1G1 LYS 55 HA -0.01 0.01 0.46 -0.75 4.32 4.02 2ou1G1 LYS 55 HB2 -0.00 0.14 0.15 -0.04 1.87 2.11 2ou1G1 LYS 55 HB3 -0.00 0.27 0.08 -0.04 1.79 2.09 2ou1G1 LYS 55 HG2 -0.01 -0.07 -0.16 -0.04 1.46 1.18 2ou1G1 LYS 55 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 2ou1G1 LYS 55 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2ou1G1 LYS 55 HD3 -0.00 0.07 0.03 -0.04 1.68 1.74 2ou1G1 LYS 55 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2ou1G1 LYS 55 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2ou1G1 ALA 56 H -0.00 0.45 -0.39 -0.55 8.40 7.92 2ou1G1 ALA 56 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2ou1G1 ALA 56 HB3 0.01 0.06 0.13 -0.04 1.41 1.56 2ou1G1 GLY 57 H -0.01 0.45 -0.70 -0.55 8.43 7.62 2ou1G1 GLY 57 HA2 -0.01 0.04 0.56 -0.51 4.01 4.09 2ou1G1 GLY 57 HA3 -0.01 0.15 0.34 -0.51 4.01 3.98 2ou1G1 THR 58 H -0.04 0.27 0.07 -0.55 8.28 8.03 2ou1G1 THR 58 HA -0.07 0.06 0.41 -0.75 4.39 4.04 2ou1G1 THR 58 HB -0.04 -0.01 0.11 -0.04 4.32 4.34 2ou1G1 THR 58 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.15 2ou1G1 GLU 59 H -0.08 0.12 -0.60 -0.55 8.60 7.49 2ou1G1 GLU 59 HA -0.25 0.16 0.72 -0.75 4.29 4.16 2ou1G1 GLU 59 HB2 -0.06 0.03 0.02 -0.04 2.09 2.03 2ou1G1 GLU 59 HB3 -0.04 -0.04 0.11 -0.04 1.99 1.98 2ou1G1 GLU 59 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.05 2ou1G1 GLU 59 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.23 2ou1G1 LEU 60 H -0.04 0.41 0.04 -0.55 8.37 8.22 2ou1G1 LEU 60 HA 0.13 0.15 0.88 -0.75 4.35 4.75 2ou1G1 LEU 60 HB2 0.04 0.20 0.24 -0.04 1.64 2.08 2ou1G1 LEU 60 HB3 0.10 -0.04 0.06 -0.04 1.64 1.72 2ou1G1 LEU 60 HG 0.06 -0.08 -0.02 -0.04 1.64 1.55 2ou1G1 LEU 60 HD13 0.05 0.00 0.05 -0.04 0.93 0.99 2ou1G1 LEU 60 HD23 0.22 0.02 -0.03 -0.04 0.89 1.05 2ou1G1 VAL 61 H -0.01 0.46 0.30 -0.55 8.24 8.45 2ou1G1 VAL 61 HA 0.05 0.01 0.44 -0.75 4.13 3.87 2ou1G1 VAL 61 HB -0.01 0.28 0.20 -0.04 2.12 2.56 2ou1G1 VAL 61 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.93 2ou1G1 VAL 61 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 2ou1G1 ASN 62 H -0.11 0.23 -0.48 -0.55 8.53 7.63 2ou1G1 ASN 62 HA 0.02 0.04 0.41 -0.75 4.76 4.47 2ou1G1 ASN 62 HB2 -0.37 0.15 -0.11 -0.04 2.88 2.51 2ou1G1 ASN 62 HB3 -0.21 -0.03 -0.01 -0.04 2.79 2.50 2ou1G1 ASN 62 HD21 -0.06 -0.09 0.06 -0.04 7.03 6.90 2ou1G1 ASN 62 HD22 -0.13 0.00 0.05 -0.04 7.74 7.63 2ou1G1 PHE 63 H -0.11 0.27 -0.31 -0.55 8.34 7.64 2ou1G1 PHE 63 HA -0.23 0.01 0.43 -0.75 4.62 4.08 2ou1G1 PHE 63 HB2 0.07 0.22 0.24 -0.04 3.15 3.64 2ou1G1 PHE 63 HB3 0.28 -0.06 0.01 -0.04 3.06 3.25 2ou1G1 PHE 63 HD2 -0.18 -0.07 0.07 -0.04 7.28 7.07 2ou1G1 PHE 63 HE2 -0.12 -0.04 0.01 -0.04 7.38 7.19 2ou1G1 PHE 63 HZ -0.06 -0.03 0.03 -0.04 7.32 7.21 2ou1G1 LEU 64 H 0.21 0.42 -0.22 -0.55 8.37 8.23 2ou1G1 LEU 64 HA 0.28 0.01 0.37 -0.75 4.35 4.26 2ou1G1 LEU 64 HB2 0.12 0.25 0.17 -0.04 1.64 2.14 2ou1G1 LEU 64 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.68 2ou1G1 LEU 64 HG 0.09 -0.03 0.04 -0.04 1.64 1.70 2ou1G1 LEU 64 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 2ou1G1 LEU 64 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 2ou1G1 SER 65 H 0.18 0.35 -0.32 -0.55 8.46 8.13 2ou1G1 SER 65 HA 0.12 0.01 0.42 -0.75 4.49 4.29 2ou1G1 SER 65 HB2 0.12 0.01 0.13 -0.04 3.95 4.16 2ou1G1 SER 65 HB3 0.26 0.20 0.17 -0.04 3.93 4.52 2ou1G1 TYR 66 H 0.47 0.39 -0.09 -0.55 8.29 8.51 2ou1G1 TYR 66 HA -0.03 0.00 0.41 -0.75 4.56 4.19 2ou1G1 TYR 66 HB2 -0.09 0.14 0.21 -0.04 3.06 3.28 2ou1G1 TYR 66 HB3 -0.21 -0.03 0.02 -0.04 2.98 2.71 2ou1G1 TYR 66 HD2 -0.02 0.02 0.07 -0.04 7.15 7.18 2ou1G1 TYR 66 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79 2ou1G1 PHE 67 H 0.23 0.56 -0.08 -0.55 8.34 8.49 2ou1G1 PHE 67 HA 0.07 0.04 0.42 -0.75 4.62 4.39 2ou1G1 PHE 67 HB2 0.07 0.09 0.11 -0.04 3.15 3.38 2ou1G1 PHE 67 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.00 2ou1G1 PHE 67 HD2 0.04 0.07 -0.08 -0.04 7.28 7.27 2ou1G1 PHE 67 HE2 -0.14 -0.02 -0.02 -0.04 7.38 7.16 2ou1G1 PHE 67 HZ -0.20 -0.01 -0.01 -0.04 7.32 7.06 2ou1G1 VAL 68 H 0.20 0.50 -0.15 -0.55 8.24 8.24 2ou1G1 VAL 68 HA 0.10 0.03 0.42 -0.75 4.13 3.92 2ou1G1 VAL 68 HB 0.09 0.11 0.18 -0.04 2.12 2.45 2ou1G1 VAL 68 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 2ou1G1 VAL 68 HG23 0.09 0.06 0.06 -0.04 0.95 1.13 2ou1G1 GLU 69 H 0.06 0.55 -0.14 -0.55 8.60 8.52 2ou1G1 GLU 69 HA 0.01 -0.01 0.49 -0.75 4.29 4.03 2ou1G1 GLU 69 HB2 -0.05 0.16 0.20 -0.04 2.09 2.35 2ou1G1 GLU 69 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.91 2ou1G1 GLU 69 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 2ou1G1 GLU 69 HG3 -0.00 0.28 0.13 -0.04 2.34 2.71 2ou1G1 LEU 70 H 0.03 0.50 -0.10 -0.55 8.37 8.25 2ou1G1 LEU 70 HA 0.01 0.04 0.55 -0.75 4.35 4.20 2ou1G1 LEU 70 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 2ou1G1 LEU 70 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 2ou1G1 LEU 70 HG -0.01 -0.03 0.05 -0.04 1.64 1.60 2ou1G1 LEU 70 HD13 -0.06 0.04 0.01 -0.04 0.93 0.88 2ou1G1 LEU 70 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 2ou1G1 GLY 71 H 0.06 0.18 -0.68 -0.55 8.43 7.44 2ou1G1 GLY 71 HA2 0.05 0.14 0.88 -0.51 4.01 4.57 2ou1G1 GLY 71 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 2ou1G1 THR 72 H 0.03 0.22 0.03 -0.55 8.28 8.01 2ou1G1 THR 72 HA 0.02 0.18 0.96 -0.75 4.39 4.79 2ou1G1 THR 72 HB 0.02 0.02 0.17 -0.04 4.32 4.48 2ou1G1 THR 72 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2ou1G1 GLN 73 H 0.01 0.40 0.22 -0.55 8.47 8.56 2ou1G1 GLN 73 HA 0.00 0.00 0.41 -0.75 4.36 4.03 2ou1G1 GLN 73 HB2 -0.00 0.17 0.19 -0.04 2.15 2.47 2ou1G1 GLN 73 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2ou1G1 GLN 73 HG2 -0.00 -0.05 0.08 -0.04 2.40 2.39 2ou1G1 GLN 73 HG3 -0.00 0.02 0.22 -0.04 2.39 2.59 2ou1G1 GLN 73 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 2ou1G1 GLN 73 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2ou1G1 PRO 74 HA 0.00 0.06 0.40 -0.51 4.44 4.40 2ou1G1 PRO 74 HB2 0.01 0.05 -0.09 -0.04 2.28 2.21 2ou1G1 PRO 74 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2ou1G1 PRO 74 HG2 0.02 0.25 0.01 -0.04 2.03 2.27 2ou1G1 PRO 74 HG3 0.01 -0.02 0.00 -0.04 2.03 1.98 2ou1G1 PRO 74 HD2 0.02 0.06 -0.49 -0.04 3.68 3.23 2ou1G1 PRO 74 HD3 0.01 0.14 0.07 -0.04 3.65 3.83 2ou1G1 ALA 75 H 0.01 0.19 -0.46 -0.55 8.40 7.60 2ou1G1 ALA 75 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2ou1G1 ALA 75 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2ou1G1 THR 76 H 0.01 0.32 -0.28 -0.55 8.28 7.78 2ou1G1 THR 76 HA 0.00 0.05 0.30 -0.75 4.39 3.99 2ou1G1 THR 76 HB 0.00 0.10 0.10 -0.04 4.32 4.48 2ou1G1 THR 76 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18