============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 31 1.000 3.765 2.954 1.710 -99.200 -91.000 PHE 52 1.000 -5.986 -4.865 -2.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fveA4 ALA 1 HA -0.04 -0.02 0.12 -0.75 4.34 3.65 2fveA4 ALA 1 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.19 2fveA4 LYS 2 H -0.03 0.04 0.13 -0.55 8.42 8.01 2fveA4 LYS 2 HA -0.01 0.33 0.95 -0.75 4.32 4.84 2fveA4 LYS 2 HB2 0.00 -0.08 0.14 -0.04 1.87 1.89 2fveA4 LYS 2 HB3 -0.00 0.19 0.03 -0.04 1.79 1.97 2fveA4 LYS 2 HG2 -0.01 -0.21 0.18 -0.04 1.46 1.38 2fveA4 LYS 2 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2fveA4 LYS 2 HD2 -0.01 0.12 -0.00 -0.04 1.69 1.76 2fveA4 LYS 2 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 2fveA4 LYS 2 HE2 0.01 -0.09 0.02 -0.04 2.99 2.89 2fveA4 LYS 2 HE3 0.01 0.09 0.01 -0.04 2.99 3.05 2fveA4 LYS 3 H 0.00 0.28 0.16 -0.55 8.42 8.31 2fveA4 LYS 3 HA 0.00 0.08 0.36 -0.75 4.32 4.01 2fveA4 LYS 3 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2fveA4 LYS 3 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 2fveA4 LYS 3 HG2 0.01 -0.14 0.03 -0.04 1.46 1.32 2fveA4 LYS 3 HG3 0.01 0.08 -0.02 -0.04 1.46 1.48 2fveA4 LYS 3 HD2 0.00 0.05 0.08 -0.04 1.69 1.78 2fveA4 LYS 3 HD3 0.00 -0.07 0.13 -0.04 1.68 1.70 2fveA4 LYS 3 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2fveA4 LYS 3 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 2fveA4 GLU 4 H 0.02 0.03 -0.36 -0.55 8.60 7.75 2fveA4 GLU 4 HA 0.03 0.17 0.47 -0.75 4.29 4.21 2fveA4 GLU 4 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2fveA4 GLU 4 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 2fveA4 GLU 4 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 2fveA4 GLU 4 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 2fveA4 THR 5 H 0.03 0.06 -0.08 -0.55 8.28 7.74 2fveA4 THR 5 HA 0.14 0.12 0.40 -0.75 4.39 4.29 2fveA4 THR 5 HB -0.03 -0.03 0.18 -0.04 4.32 4.40 2fveA4 THR 5 HG23 -0.20 0.02 -0.05 -0.04 1.22 0.95 2fveA4 ILE 6 H 0.01 0.54 -0.14 -0.55 8.25 8.12 2fveA4 ILE 6 HA 0.02 -0.01 0.29 -0.75 4.18 3.73 2fveA4 ILE 6 HB 0.01 0.13 0.01 -0.04 1.89 1.99 2fveA4 ILE 6 HG12 -0.00 -0.07 -0.03 -0.04 1.49 1.34 2fveA4 ILE 6 HG13 -0.00 0.10 -0.00 -0.04 1.21 1.27 2fveA4 ILE 6 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 2fveA4 ILE 6 HD13 -0.00 0.00 -0.19 -0.04 0.88 0.64 2fveA4 ASP 7 H 0.04 0.30 -0.54 -0.55 8.40 7.65 2fveA4 ASP 7 HA 0.02 0.01 0.44 -0.75 4.63 4.35 2fveA4 ASP 7 HB2 0.02 0.15 0.18 -0.04 2.71 3.02 2fveA4 ASP 7 HB3 0.03 0.10 0.08 -0.04 2.70 2.87 2fveA4 LYS 8 H 0.09 0.39 -0.17 -0.55 8.42 8.18 2fveA4 LYS 8 HA 0.05 0.09 0.49 -0.75 4.32 4.20 2fveA4 LYS 8 HB2 0.34 -0.00 0.19 -0.04 1.87 2.36 2fveA4 LYS 8 HB3 0.08 0.01 0.02 -0.04 1.79 1.86 2fveA4 LYS 8 HG2 0.08 0.02 0.04 -0.04 1.46 1.56 2fveA4 LYS 8 HG3 0.18 -0.11 -0.11 -0.04 1.46 1.38 2fveA4 LYS 8 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 2fveA4 LYS 8 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.62 2fveA4 LYS 8 HE2 0.29 -0.05 -0.06 -0.04 2.99 3.12 2fveA4 LYS 8 HE3 -0.14 0.00 -0.05 -0.04 2.99 2.76 2fveA4 VAL 9 H 0.17 0.70 0.06 -0.55 8.24 8.63 2fveA4 VAL 9 HA 0.18 0.05 0.35 -0.75 4.13 3.96 2fveA4 VAL 9 HB 0.10 0.01 0.03 -0.04 2.12 2.21 2fveA4 VAL 9 HG13 0.18 -0.01 -0.14 -0.04 0.97 0.96 2fveA4 VAL 9 HG23 0.15 0.03 -0.06 -0.04 0.95 1.03 2fveA4 SER 10 H 0.06 0.48 -0.29 -0.55 8.46 8.17 2fveA4 SER 10 HA 0.02 -0.08 0.30 -0.75 4.49 3.98 2fveA4 SER 10 HB2 -0.01 -0.14 -0.06 -0.04 3.95 3.70 2fveA4 SER 10 HB3 0.02 0.22 0.09 -0.04 3.93 4.22 2fveA4 ASP 11 H 0.04 0.33 -0.56 -0.55 8.40 7.66 2fveA4 ASP 11 HA 0.02 0.02 0.40 -0.75 4.63 4.31 2fveA4 ASP 11 HB2 0.02 0.21 0.26 -0.04 2.71 3.17 2fveA4 ASP 11 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2fveA4 ILE 12 H 0.05 0.43 -0.12 -0.55 8.25 8.06 2fveA4 ILE 12 HA 0.02 0.10 0.46 -0.75 4.18 4.00 2fveA4 ILE 12 HB 0.07 0.03 0.10 -0.04 1.89 2.05 2fveA4 ILE 12 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.39 2fveA4 ILE 12 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 2fveA4 ILE 12 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2fveA4 ILE 12 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 2fveA4 VAL 13 H 0.08 0.66 -0.06 -0.55 8.24 8.37 2fveA4 VAL 13 HA 0.11 0.04 0.37 -0.75 4.13 3.90 2fveA4 VAL 13 HB 0.08 -0.01 0.09 -0.04 2.12 2.24 2fveA4 VAL 13 HG13 0.18 -0.02 -0.20 -0.04 0.97 0.90 2fveA4 VAL 13 HG23 0.27 0.01 -0.07 -0.04 0.95 1.12 2fveA4 LYS 14 H 0.04 0.63 -0.03 -0.55 8.42 8.51 2fveA4 LYS 14 HA 0.02 -0.03 0.25 -0.75 4.32 3.80 2fveA4 LYS 14 HB2 0.01 -0.10 -0.05 -0.04 1.87 1.68 2fveA4 LYS 14 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 2fveA4 LYS 14 HG2 0.02 0.14 0.09 -0.04 1.46 1.67 2fveA4 LYS 14 HG3 0.01 -0.03 -0.24 -0.04 1.46 1.16 2fveA4 LYS 14 HD2 0.01 -0.03 -0.20 -0.04 1.69 1.43 2fveA4 LYS 14 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2fveA4 LYS 14 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 2fveA4 LYS 14 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.89 2fveA4 GLU 15 H 0.03 0.23 -0.77 -0.55 8.60 7.54 2fveA4 GLU 15 HA 0.01 0.18 0.40 -0.75 4.29 4.14 2fveA4 GLU 15 HB2 0.01 0.14 0.13 -0.04 2.09 2.34 2fveA4 GLU 15 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 2fveA4 GLU 15 HG2 0.01 0.02 0.11 -0.04 2.34 2.43 2fveA4 GLU 15 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 2fveA4 LYS 16 H 0.03 0.38 -0.20 -0.55 8.42 8.08 2fveA4 LYS 16 HA 0.02 0.07 0.57 -0.75 4.32 4.23 2fveA4 LYS 16 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 2fveA4 LYS 16 HB3 0.03 -0.11 0.04 -0.04 1.79 1.71 2fveA4 LYS 16 HG2 0.03 0.19 0.05 -0.04 1.46 1.68 2fveA4 LYS 16 HG3 0.03 -0.12 -0.06 -0.04 1.46 1.27 2fveA4 LYS 16 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2fveA4 LYS 16 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2fveA4 LYS 16 HE2 0.01 -0.05 -0.13 -0.04 2.99 2.78 2fveA4 LYS 16 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2fveA4 LEU 17 H 0.03 0.37 -0.24 -0.55 8.37 7.99 2fveA4 LEU 17 HA 0.03 0.11 0.66 -0.75 4.35 4.40 2fveA4 LEU 17 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.54 2fveA4 LEU 17 HB3 0.03 0.06 -0.04 -0.04 1.64 1.66 2fveA4 LEU 17 HG 0.08 0.12 -0.17 -0.04 1.64 1.63 2fveA4 LEU 17 HD13 0.09 -0.05 -0.24 -0.04 0.93 0.69 2fveA4 LEU 17 HD23 0.06 0.01 -0.26 -0.04 0.89 0.66 2fveA4 ALA 18 H 0.02 0.35 -0.33 -0.55 8.40 7.89 2fveA4 ALA 18 HA 0.01 0.06 0.30 -0.75 4.34 3.96 2fveA4 ALA 18 HB3 0.01 -0.10 -0.08 -0.04 1.41 1.20 2fveA4 LEU 19 H 0.01 0.09 0.14 -0.55 8.37 8.07 2fveA4 LEU 19 HA 0.01 0.23 0.53 -0.75 4.35 4.36 2fveA4 LEU 19 HB2 0.00 -0.18 0.15 -0.04 1.64 1.57 2fveA4 LEU 19 HB3 0.00 0.05 0.12 -0.04 1.64 1.77 2fveA4 LEU 19 HG 0.00 0.01 0.06 -0.04 1.64 1.67 2fveA4 LEU 19 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2fveA4 LEU 19 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 2fveA4 GLY 20 H 0.01 -0.01 -0.28 -0.55 8.43 7.61 2fveA4 GLY 20 HA2 0.01 0.04 0.15 -0.51 4.01 3.69 2fveA4 GLY 20 HA3 0.00 0.28 0.69 -0.51 4.01 4.48 2fveA4 ALA 21 H 0.00 0.02 -0.30 -0.55 8.40 7.57 2fveA4 ALA 21 HA 0.00 0.25 0.77 -0.75 4.34 4.61 2fveA4 ALA 21 HB3 0.00 0.01 0.01 -0.04 1.41 1.40 2fveA4 ASP 22 H 0.00 -0.10 0.01 -0.55 8.40 7.76 2fveA4 ASP 22 HA 0.00 0.26 0.80 -0.75 4.63 4.94 2fveA4 ASP 22 HB2 0.00 -0.11 0.10 -0.04 2.71 2.66 2fveA4 ASP 22 HB3 0.00 0.06 0.17 -0.04 2.70 2.89 2fveA4 VAL 23 H 0.00 0.11 -0.50 -0.55 8.24 7.31 2fveA4 VAL 23 HA -0.00 0.23 0.82 -0.75 4.13 4.43 2fveA4 VAL 23 HB 0.00 0.01 -0.20 -0.04 2.12 1.89 2fveA4 VAL 23 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2fveA4 VAL 23 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2fveA4 VAL 24 H -0.01 0.22 0.03 -0.55 8.24 7.93 2fveA4 VAL 24 HA -0.01 0.22 0.92 -0.75 4.13 4.51 2fveA4 VAL 24 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 2fveA4 VAL 24 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2fveA4 VAL 24 HG23 -0.01 0.06 -0.26 -0.04 0.95 0.70 2fveA4 VAL 25 H -0.02 0.28 0.06 -0.55 8.24 8.02 2fveA4 VAL 25 HA -0.05 0.14 0.94 -0.75 4.13 4.41 2fveA4 VAL 25 HB -0.02 0.07 0.04 -0.04 2.12 2.18 2fveA4 VAL 25 HG13 -0.08 -0.04 -0.06 -0.04 0.97 0.74 2fveA4 VAL 25 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 2fveA4 THR 26 H -0.08 0.21 0.22 -0.55 8.28 8.08 2fveA4 THR 26 HA -0.04 0.25 0.66 -0.75 4.39 4.50 2fveA4 THR 26 HB -0.03 -0.18 0.11 -0.04 4.32 4.18 2fveA4 THR 26 HG23 -0.02 0.08 -0.05 -0.04 1.22 1.19 2fveA4 ALA 27 H -0.03 0.27 0.15 -0.55 8.40 8.25 2fveA4 ALA 27 HA -0.06 -0.05 0.46 -0.75 4.34 3.93 2fveA4 ALA 27 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 2fveA4 ASP 28 H -0.04 0.02 -0.33 -0.55 8.40 7.50 2fveA4 ASP 28 HA -0.03 0.15 0.61 -0.75 4.63 4.61 2fveA4 ASP 28 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 2fveA4 ASP 28 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.60 2fveA4 SER 29 H -0.07 0.02 -0.31 -0.55 8.46 7.56 2fveA4 SER 29 HA -0.06 0.10 0.51 -0.75 4.49 4.28 2fveA4 SER 29 HB2 -0.13 -0.02 0.20 -0.04 3.95 3.97 2fveA4 SER 29 HB3 -0.09 0.11 0.09 -0.04 3.93 4.01 2fveA4 GLU 30 H -0.06 0.16 0.24 -0.55 8.60 8.38 2fveA4 GLU 30 HA -0.13 0.24 1.07 -0.75 4.29 4.71 2fveA4 GLU 30 HB2 -0.01 -0.15 0.20 -0.04 2.09 2.10 2fveA4 GLU 30 HB3 0.02 0.11 0.16 -0.04 1.99 2.23 2fveA4 GLU 30 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.17 2fveA4 GLU 30 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2fveA4 PHE 31 H -0.05 0.71 0.31 -0.55 8.34 8.75 2fveA4 PHE 31 HA 0.01 0.03 0.32 -0.75 4.62 4.22 2fveA4 PHE 31 HB2 0.00 0.11 0.06 -0.04 3.15 3.28 2fveA4 PHE 31 HB3 0.01 -0.00 -0.03 -0.04 3.06 2.99 2fveA4 PHE 31 HD2 0.01 0.04 -0.29 -0.04 7.28 7.00 2fveA4 PHE 31 HE2 0.01 0.05 -0.27 -0.04 7.38 7.13 2fveA4 PHE 31 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.15 2fveA4 SER 32 H 0.12 0.11 -0.31 -0.55 8.46 7.83 2fveA4 SER 32 HA 0.07 0.27 0.57 -0.75 4.49 4.65 2fveA4 SER 32 HB2 0.06 0.05 0.09 -0.04 3.95 4.10 2fveA4 SER 32 HB3 0.05 -0.06 0.09 -0.04 3.93 3.98 2fveA4 LYS 33 H 0.02 0.07 -0.14 -0.55 8.42 7.82 2fveA4 LYS 33 HA 0.01 0.14 0.55 -0.75 4.32 4.27 2fveA4 LYS 33 HB2 -0.02 -0.13 0.27 -0.04 1.87 1.95 2fveA4 LYS 33 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 2fveA4 LYS 33 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 2fveA4 LYS 33 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.47 2fveA4 LYS 33 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2fveA4 LYS 33 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.68 2fveA4 LYS 33 HE2 0.00 0.01 0.05 -0.04 2.99 3.00 2fveA4 LYS 33 HE3 0.00 0.04 0.15 -0.04 2.99 3.15 2fveA4 LEU 34 H 0.00 0.49 -0.08 -0.55 8.37 8.24 2fveA4 LEU 34 HA -0.00 0.07 0.40 -0.75 4.35 4.06 2fveA4 LEU 34 HB2 0.03 0.02 -0.00 -0.04 1.64 1.65 2fveA4 LEU 34 HB3 0.01 0.01 -0.04 -0.04 1.64 1.59 2fveA4 LEU 34 HG -0.09 0.10 -0.19 -0.04 1.64 1.43 2fveA4 LEU 34 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 2fveA4 LEU 34 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 2fveA4 GLY 35 H 0.04 0.09 -0.65 -0.55 8.43 7.36 2fveA4 GLY 35 HA2 0.03 0.06 0.21 -0.51 4.01 3.79 2fveA4 GLY 35 HA3 0.02 0.19 0.81 -0.51 4.01 4.53 2fveA4 ALA 36 H 0.07 0.32 0.14 -0.55 8.40 8.39 2fveA4 ALA 36 HA 0.05 0.09 0.66 -0.75 4.34 4.39 2fveA4 ALA 36 HB3 0.13 -0.04 0.01 -0.04 1.41 1.47 2fveA4 ASP 37 H 0.02 0.09 0.20 -0.55 8.40 8.17 2fveA4 ASP 37 HA 0.02 0.32 0.89 -0.75 4.63 5.10 2fveA4 ASP 37 HB2 0.01 -0.18 0.19 -0.04 2.71 2.69 2fveA4 ASP 37 HB3 0.01 0.18 0.05 -0.04 2.70 2.90 2fveA4 SER 38 H 0.00 0.25 0.17 -0.55 8.46 8.34 2fveA4 SER 38 HA -0.02 0.12 0.41 -0.75 4.49 4.24 2fveA4 SER 38 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2fveA4 SER 38 HB3 -0.01 0.05 0.17 -0.04 3.93 4.10 2fveA4 LEU 39 H -0.00 0.08 -0.18 -0.55 8.37 7.73 2fveA4 LEU 39 HA -0.01 0.13 0.45 -0.75 4.35 4.17 2fveA4 LEU 39 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 2fveA4 LEU 39 HB3 -0.00 0.08 0.07 -0.04 1.64 1.74 2fveA4 LEU 39 HG -0.00 -0.11 0.06 -0.04 1.64 1.55 2fveA4 LEU 39 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 2fveA4 LEU 39 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2fveA4 ASP 40 H -0.00 0.02 -0.45 -0.55 8.40 7.43 2fveA4 ASP 40 HA 0.00 0.20 0.57 -0.75 4.63 4.64 2fveA4 ASP 40 HB2 0.01 -0.16 0.17 -0.04 2.71 2.69 2fveA4 ASP 40 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2fveA4 THR 41 H -0.03 0.73 0.06 -0.55 8.28 8.49 2fveA4 THR 41 HA -0.16 0.01 0.33 -0.75 4.39 3.81 2fveA4 THR 41 HB -0.09 0.03 0.06 -0.04 4.32 4.27 2fveA4 THR 41 HG23 -0.31 0.01 -0.06 -0.04 1.22 0.81 2fveA4 VAL 42 H -0.05 0.40 -0.26 -0.55 8.24 7.78 2fveA4 VAL 42 HA -0.05 -0.01 0.34 -0.75 4.13 3.66 2fveA4 VAL 42 HB -0.03 0.03 0.11 -0.04 2.12 2.18 2fveA4 VAL 42 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2fveA4 VAL 42 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.83 2fveA4 GLU 43 H -0.03 0.30 -0.59 -0.55 8.60 7.73 2fveA4 GLU 43 HA -0.01 0.03 0.50 -0.75 4.29 4.06 2fveA4 GLU 43 HB2 -0.01 0.17 0.23 -0.04 2.09 2.44 2fveA4 GLU 43 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 2fveA4 GLU 43 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 2fveA4 GLU 43 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2fveA4 ILE 44 H -0.04 0.47 -0.14 -0.55 8.25 7.99 2fveA4 ILE 44 HA 0.02 0.05 0.38 -0.75 4.18 3.87 2fveA4 ILE 44 HB -0.13 0.10 0.17 -0.04 1.89 1.99 2fveA4 ILE 44 HG12 -0.05 0.15 -0.06 -0.04 1.49 1.49 2fveA4 ILE 44 HG13 -0.01 -0.09 -0.07 -0.04 1.21 1.00 2fveA4 ILE 44 HG23 0.07 -0.03 -0.13 -0.04 0.93 0.79 2fveA4 ILE 44 HD13 0.05 0.01 -0.09 -0.04 0.88 0.82 2fveA4 VAL 45 H -0.05 0.48 -0.07 -0.55 8.24 8.04 2fveA4 VAL 45 HA 0.01 -0.01 0.34 -0.75 4.13 3.72 2fveA4 VAL 45 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 2fveA4 VAL 45 HG13 -0.03 0.02 0.00 -0.04 0.97 0.93 2fveA4 VAL 45 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2fveA4 MET 46 H -0.01 0.27 -0.53 -0.55 8.47 7.66 2fveA4 MET 46 HA 0.01 0.04 0.43 -0.75 4.52 4.24 2fveA4 MET 46 HB2 -0.00 0.12 0.17 -0.04 2.15 2.40 2fveA4 MET 46 HB3 0.00 0.12 0.11 -0.04 2.03 2.23 2fveA4 MET 46 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 2fveA4 MET 46 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 2fveA4 MET 46 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 2fveA4 ASN 47 H 0.01 0.55 -0.07 -0.55 8.53 8.48 2fveA4 ASN 47 HA -0.00 0.06 0.45 -0.75 4.76 4.51 2fveA4 ASN 47 HB2 0.02 0.10 0.17 -0.04 2.88 3.13 2fveA4 ASN 47 HB3 0.00 -0.05 -0.01 -0.04 2.79 2.69 2fveA4 ASN 47 HD21 0.00 0.37 0.17 -0.04 7.03 7.54 2fveA4 ASN 47 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2fveA4 LEU 48 H 0.05 0.58 -0.15 -0.55 8.37 8.31 2fveA4 LEU 48 HA 0.07 0.03 0.44 -0.75 4.35 4.14 2fveA4 LEU 48 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 2fveA4 LEU 48 HB3 0.34 -0.07 -0.04 -0.04 1.64 1.83 2fveA4 LEU 48 HG 0.11 0.17 0.01 -0.04 1.64 1.89 2fveA4 LEU 48 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 2fveA4 LEU 48 HD23 0.26 -0.02 -0.02 -0.04 0.89 1.08 2fveA4 GLU 49 H 0.07 0.65 -0.16 -0.55 8.60 8.61 2fveA4 GLU 49 HA 0.12 -0.12 0.25 -0.75 4.29 3.79 2fveA4 GLU 49 HB2 0.03 0.11 0.20 -0.04 2.09 2.38 2fveA4 GLU 49 HB3 0.03 0.18 0.04 -0.04 1.99 2.21 2fveA4 GLU 49 HG2 0.04 -0.13 -0.34 -0.04 2.34 1.87 2fveA4 GLU 49 HG3 0.04 0.08 0.03 -0.04 2.34 2.45 2fveA4 GLU 50 H 0.02 0.35 -0.42 -0.55 8.60 8.01 2fveA4 GLU 50 HA 0.00 0.08 0.49 -0.75 4.29 4.11 2fveA4 GLU 50 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 2fveA4 GLU 50 HB3 -0.02 0.10 0.08 -0.04 1.99 2.10 2fveA4 GLU 50 HG2 -0.02 0.00 0.05 -0.04 2.34 2.32 2fveA4 GLU 50 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2fveA4 GLU 51 H -0.06 0.26 -0.33 -0.55 8.60 7.93 2fveA4 GLU 51 HA -0.18 0.07 0.53 -0.75 4.29 3.95 2fveA4 GLU 51 HB2 -0.22 0.14 0.16 -0.04 2.09 2.13 2fveA4 GLU 51 HB3 -0.73 -0.02 0.16 -0.04 1.99 1.35 2fveA4 GLU 51 HG2 -0.47 -0.08 -0.04 -0.04 2.34 1.71 2fveA4 GLU 51 HG3 -0.56 -0.01 -0.07 -0.04 2.34 1.66 2fveA4 PHE 52 H -0.03 0.67 0.03 -0.55 8.34 8.46 2fveA4 PHE 52 HA 0.00 0.15 0.67 -0.75 4.62 4.69 2fveA4 PHE 52 HB2 0.01 -0.02 0.00 -0.04 3.15 3.10 2fveA4 PHE 52 HB3 0.01 -0.02 0.10 -0.04 3.06 3.11 2fveA4 PHE 52 HD2 0.01 0.10 -0.04 -0.04 7.28 7.31 2fveA4 PHE 52 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.27 2fveA4 PHE 52 HZ 0.02 -0.09 -0.02 -0.04 7.32 7.19 2fveA4 GLY 53 H 0.03 0.10 -0.81 -0.55 8.43 7.21 2fveA4 GLY 53 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2fveA4 GLY 53 HA3 0.04 -0.04 0.31 -0.51 4.01 3.81 2fveA4 ILE 54 H 0.12 0.06 -0.38 -0.55 8.25 7.50 2fveA4 ILE 54 HA 0.04 0.21 0.77 -0.75 4.18 4.45 2fveA4 ILE 54 HB 0.03 -0.10 0.07 -0.04 1.89 1.85 2fveA4 ILE 54 HG12 0.20 -0.01 -0.13 -0.04 1.49 1.51 2fveA4 ILE 54 HG13 0.08 -0.05 -0.33 -0.04 1.21 0.88 2fveA4 ILE 54 HG23 0.07 0.04 -0.20 -0.04 0.93 0.80 2fveA4 ILE 54 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2fveA4 ASN 55 H 0.02 0.22 0.11 -0.55 8.53 8.34 2fveA4 ASN 55 HA 0.02 0.10 0.68 -0.75 4.76 4.80 2fveA4 ASN 55 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 2fveA4 ASN 55 HB3 0.01 0.14 -0.18 -0.04 2.79 2.72 2fveA4 ASN 55 HD21 0.02 0.07 -0.22 -0.04 7.03 6.86 2fveA4 ASN 55 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2fveA4 VAL 56 H 0.01 0.27 0.11 -0.55 8.24 8.08 2fveA4 VAL 56 HA -0.00 0.12 0.70 -0.75 4.13 4.20 2fveA4 VAL 56 HB -0.00 0.10 -0.18 -0.04 2.12 2.00 2fveA4 VAL 56 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2fveA4 VAL 56 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 2fveA4 ASP 57 H -0.01 0.15 0.12 -0.55 8.40 8.12 2fveA4 ASP 57 HA -0.01 0.17 0.57 -0.75 4.63 4.61 2fveA4 ASP 57 HB2 -0.01 0.12 0.10 -0.04 2.71 2.88 2fveA4 ASP 57 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2fveA4 GLU 58 H -0.01 0.21 0.18 -0.55 8.60 8.43 2fveA4 GLU 58 HA -0.03 0.16 0.42 -0.75 4.29 4.08 2fveA4 GLU 58 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 2fveA4 GLU 58 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 2fveA4 GLU 58 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 2fveA4 GLU 58 HG3 -0.03 0.00 -0.24 -0.04 2.34 2.03 2fveA4 ASP 59 H -0.01 0.09 -0.08 -0.55 8.40 7.85 2fveA4 ASP 59 HA -0.01 0.11 0.31 -0.75 4.63 4.29 2fveA4 ASP 59 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 2fveA4 ASP 59 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.62 2fveA4 LYS 60 H -0.01 0.09 -0.78 -0.55 8.42 7.16 2fveA4 LYS 60 HA -0.01 0.13 0.57 -0.75 4.32 4.26 2fveA4 LYS 60 HB2 -0.01 0.09 0.06 -0.04 1.87 1.97 2fveA4 LYS 60 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 2fveA4 LYS 60 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 2fveA4 LYS 60 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2fveA4 LYS 60 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2fveA4 LYS 60 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 2fveA4 LYS 60 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2fveA4 LYS 60 HE3 -0.01 0.05 0.02 -0.04 2.99 3.02 2fveA4 ALA 61 H -0.02 0.30 -0.27 -0.55 8.40 7.87 2fveA4 ALA 61 HA -0.02 0.09 0.66 -0.75 4.34 4.31 2fveA4 ALA 61 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 2fveA4 GLN 62 H -0.02 0.19 -0.80 -0.55 8.47 7.30 2fveA4 GLN 62 HA -0.02 0.12 0.51 -0.75 4.36 4.22 2fveA4 GLN 62 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 2fveA4 GLN 62 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 2fveA4 GLN 62 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 2fveA4 GLN 62 HG3 -0.01 0.07 0.09 -0.04 2.39 2.49 2fveA4 GLN 62 HE21 -0.02 -0.07 -0.22 -0.04 6.97 6.62 2fveA4 GLN 62 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 2fveA4 ASP 63 H -0.00 0.16 -0.03 -0.55 8.40 7.98 2fveA4 ASP 63 HA 0.01 0.07 0.30 -0.75 4.63 4.26 2fveA4 ASP 63 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 2fveA4 ASP 63 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.62 2fveA4 ILE 64 H 0.00 0.00 -0.84 -0.55 8.25 6.87 2fveA4 ILE 64 HA 0.07 -0.14 0.26 -0.75 4.18 3.61 2fveA4 ILE 64 HB -0.05 0.27 -0.03 -0.04 1.89 2.04 2fveA4 ILE 64 HG12 -0.01 -0.08 -0.11 -0.04 1.49 1.26 2fveA4 ILE 64 HG13 -0.02 0.00 -0.04 -0.04 1.21 1.11 2fveA4 ILE 64 HG23 0.10 -0.05 -0.18 -0.04 0.93 0.76 2fveA4 ILE 64 HD13 0.03 -0.05 -0.29 -0.04 0.88 0.54 2fveA4 SER 65 H 0.11 -0.08 0.29 -0.55 8.46 8.24 2fveA4 SER 65 HA 0.17 0.23 0.97 -0.75 4.49 5.11 2fveA4 SER 65 HB2 0.06 0.23 0.06 -0.04 3.95 4.25 2fveA4 SER 65 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 2fveA4 THR 66 H 0.10 -0.03 0.25 -0.55 8.28 8.05 2fveA4 THR 66 HA -0.19 0.25 1.11 -0.75 4.39 4.81 2fveA4 THR 66 HB -0.09 0.29 0.09 -0.04 4.32 4.57 2fveA4 THR 66 HG23 -0.01 0.03 -0.19 -0.04 1.22 1.01 2fveA4 ILE 67 H -0.31 0.56 0.20 -0.55 8.25 8.15 2fveA4 ILE 67 HA -0.14 0.08 0.33 -0.75 4.18 3.69 2fveA4 ILE 67 HB -0.11 -0.05 0.02 -0.04 1.89 1.71 2fveA4 ILE 67 HG12 -0.38 0.19 0.08 -0.04 1.49 1.33 2fveA4 ILE 67 HG13 -0.17 -0.03 -0.11 -0.04 1.21 0.86 2fveA4 ILE 67 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 2fveA4 ILE 67 HD13 -0.57 -0.01 -0.11 -0.04 0.88 0.14 2fveA4 GLN 68 H -0.05 0.30 -0.02 -0.55 8.47 8.15 2fveA4 GLN 68 HA 0.00 0.04 0.39 -0.75 4.36 4.03 2fveA4 GLN 68 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 2fveA4 GLN 68 HB3 -0.00 0.08 -0.05 -0.04 2.02 2.00 2fveA4 GLN 68 HG2 -0.01 -0.09 0.06 -0.04 2.40 2.31 2fveA4 GLN 68 HG3 -0.01 0.05 0.02 -0.04 2.39 2.40 2fveA4 GLN 68 HE21 -0.01 0.10 -0.05 -0.04 6.97 6.97 2fveA4 GLN 68 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 2fveA4 GLN 69 H 0.03 0.10 -0.25 -0.55 8.47 7.80 2fveA4 GLN 69 HA 0.03 0.10 0.36 -0.75 4.36 4.09 2fveA4 GLN 69 HB2 0.11 0.08 0.18 -0.04 2.15 2.49 2fveA4 GLN 69 HB3 0.06 0.07 0.01 -0.04 2.02 2.11 2fveA4 GLN 69 HG2 0.03 0.10 0.05 -0.04 2.40 2.53 2fveA4 GLN 69 HG3 0.03 -0.04 0.12 -0.04 2.39 2.46 2fveA4 GLN 69 HE21 0.03 0.36 0.04 -0.04 6.97 7.36 2fveA4 GLN 69 HE22 0.03 -0.01 -0.12 -0.04 7.69 7.55 2fveA4 ALA 70 H 0.16 0.37 -0.35 -0.55 8.40 8.03 2fveA4 ALA 70 HA 0.06 0.06 0.42 -0.75 4.34 4.13 2fveA4 ALA 70 HB3 0.23 0.02 0.01 -0.04 1.41 1.63 2fveA4 ALA 71 H 0.04 0.43 -0.17 -0.55 8.40 8.16 2fveA4 ALA 71 HA -0.07 0.02 0.47 -0.75 4.34 4.01 2fveA4 ALA 71 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2fveA4 ASP 72 H -0.01 0.61 -0.04 -0.55 8.40 8.42 2fveA4 ASP 72 HA -0.03 0.09 0.37 -0.75 4.63 4.31 2fveA4 ASP 72 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 2fveA4 ASP 72 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2fveA4 VAL 73 H -0.02 0.25 -0.53 -0.55 8.24 7.40 2fveA4 VAL 73 HA -0.02 0.09 0.48 -0.75 4.13 3.93 2fveA4 VAL 73 HB -0.02 0.12 0.07 -0.04 2.12 2.25 2fveA4 VAL 73 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2fveA4 VAL 73 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 2fveA4 ILE 74 H -0.08 0.32 -0.15 -0.55 8.25 7.80 2fveA4 ILE 74 HA -0.10 0.07 0.45 -0.75 4.18 3.84 2fveA4 ILE 74 HB -0.30 -0.00 0.23 -0.04 1.89 1.78 2fveA4 ILE 74 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.31 2fveA4 ILE 74 HG13 -0.06 0.17 0.10 -0.04 1.21 1.37 2fveA4 ILE 74 HG23 -0.70 -0.02 -0.08 -0.04 0.93 0.08 2fveA4 ILE 74 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.65 2fveA4 GLU 75 H -0.15 0.67 0.10 -0.55 8.60 8.67 2fveA4 GLU 75 HA -0.13 0.01 0.37 -0.75 4.29 3.78 2fveA4 GLU 75 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 2fveA4 GLU 75 HB3 -0.10 -0.15 0.13 -0.04 1.99 1.82 2fveA4 GLU 75 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 2fveA4 GLU 75 HG3 -0.06 0.11 0.02 -0.04 2.34 2.36 2fveA4 GLY 76 H -0.06 0.22 -0.79 -0.55 8.43 7.25 2fveA4 GLY 76 HA2 -0.03 0.03 0.44 -0.51 4.01 3.94 2fveA4 GLY 76 HA3 -0.03 0.10 0.28 -0.51 4.01 3.86 2fveA4 LEU 77 H -0.05 0.47 -0.17 -0.55 8.37 8.08 2fveA4 LEU 77 HA -0.01 0.07 0.61 -0.75 4.35 4.26 2fveA4 LEU 77 HB2 -0.03 0.12 0.18 -0.04 1.64 1.87 2fveA4 LEU 77 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 2fveA4 LEU 77 HG -0.02 0.15 0.10 -0.04 1.64 1.83 2fveA4 LEU 77 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 2fveA4 LEU 77 HD23 -0.01 -0.00 0.08 -0.04 0.89 0.92 2fveA4 LEU 78 H -0.04 0.34 -0.16 -0.55 8.37 7.96 2fveA4 LEU 78 HA 0.01 0.10 0.44 -0.75 4.35 4.15 2fveA4 LEU 78 HB2 -0.05 0.07 0.14 -0.04 1.64 1.76 2fveA4 LEU 78 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2fveA4 LEU 78 HG 0.04 0.12 0.03 -0.04 1.64 1.80 2fveA4 LEU 78 HD13 -0.16 -0.04 -0.14 -0.04 0.93 0.55 2fveA4 LEU 78 HD23 0.07 -0.02 0.00 -0.04 0.89 0.89 2fveA4 GLU 79 H -0.02 0.27 -0.42 -0.55 8.60 7.88 2fveA4 GLU 79 HA -0.00 0.08 0.36 -0.75 4.29 3.97 2fveA4 GLU 79 HB2 -0.01 0.21 0.11 -0.04 2.09 2.36 2fveA4 GLU 79 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 2fveA4 GLU 79 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 2fveA4 GLU 79 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2fveA4 LYS 80 H -0.00 0.22 -0.40 -0.55 8.42 7.68 2fveA4 LYS 80 HA -0.00 -0.01 0.33 -0.75 4.32 3.89 2fveA4 LYS 80 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2fveA4 LYS 80 HB3 0.00 0.11 0.05 -0.04 1.79 1.91 2fveA4 LYS 80 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2fveA4 LYS 80 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2fveA4 LYS 80 HD2 0.00 -0.06 0.02 -0.04 1.69 1.60 2fveA4 LYS 80 HD3 0.00 0.01 0.05 -0.04 1.68 1.69 2fveA4 LYS 80 HE2 0.01 0.08 -0.09 -0.04 2.99 2.94 2fveA4 LYS 80 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2fveA4 LYS 81 H 0.01 0.21 -0.46 -0.55 8.42 7.62 2fveA4 LYS 81 HA 0.01 -0.03 0.36 -0.75 4.32 3.90 2fveA4 LYS 81 HB2 0.01 0.08 0.18 -0.04 1.87 2.11 2fveA4 LYS 81 HB3 0.02 -0.09 0.03 -0.04 1.79 1.71 2fveA4 LYS 81 HG2 0.02 -0.04 0.07 -0.04 1.46 1.46 2fveA4 LYS 81 HG3 0.02 0.04 0.21 -0.04 1.46 1.68 2fveA4 LYS 81 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 2fveA4 LYS 81 HD3 0.04 0.08 0.01 -0.04 1.68 1.77 2fveA4 LYS 81 HE2 0.06 -0.00 0.02 -0.04 2.99 3.03 2fveA4 LYS 81 HE3 0.04 -0.10 0.11 -0.04 2.99 3.00 2fveA4 ALA 82 H 0.01 0.33 -0.13 -0.55 8.40 8.05 2fveA4 ALA 82 HA 0.00 0.19 0.46 -0.75 4.34 4.24 2fveA4 ALA 82 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35