============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 14 1.000 -1.773 -0.183 -1.914 -99.200 -91.000 PHE 23 1.000 3.820 -3.538 4.978 -99.200 -91.000 PHE 38 1.000 -8.924 -4.151 4.411 -99.200 -91.000 PHE 53 1.000 -4.387 4.429 -3.842 -99.200 -91.000 TYR 67 0.840 6.972 -1.361 -3.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoyA12 MET 1 HA 0.00 -0.05 0.10 -0.75 4.52 3.82 1aoyA12 MET 1 HB2 0.00 0.02 -0.03 -0.04 2.15 2.10 1aoyA12 MET 1 HB3 0.00 -0.14 0.08 -0.04 2.03 1.93 1aoyA12 MET 1 HG2 0.00 0.02 0.02 -0.04 2.63 2.64 1aoyA12 MET 1 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 1aoyA12 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1aoyA12 ARG 2 H 0.00 0.04 0.03 -0.55 8.46 7.99 1aoyA12 ARG 2 HA 0.00 -0.06 0.33 -0.75 4.34 3.87 1aoyA12 ARG 2 HB2 0.01 0.15 -0.33 -0.04 1.90 1.69 1aoyA12 ARG 2 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1aoyA12 ARG 2 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1aoyA12 ARG 2 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 1aoyA12 ARG 2 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 1aoyA12 ARG 2 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1aoyA12 SER 3 H -0.00 0.09 0.00 -0.55 8.46 8.00 1aoyA12 SER 3 HA 0.00 0.18 0.75 -0.75 4.49 4.67 1aoyA12 SER 3 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.01 1aoyA12 SER 3 HB3 -0.03 0.08 0.05 -0.04 3.93 3.99 1aoyA12 SER 4 H 0.02 0.28 0.04 -0.55 8.46 8.26 1aoyA12 SER 4 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1aoyA12 SER 4 HB2 0.03 0.08 -0.00 -0.04 3.95 4.02 1aoyA12 SER 4 HB3 0.02 -0.12 0.11 -0.04 3.93 3.89 1aoyA12 ALA 5 H 0.02 0.07 0.19 -0.55 8.40 8.13 1aoyA12 ALA 5 HA 0.02 0.18 0.52 -0.75 4.34 4.30 1aoyA12 ALA 5 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1aoyA12 LYS 6 H 0.02 -0.03 -0.05 -0.55 8.42 7.82 1aoyA12 LYS 6 HA 0.03 0.08 0.43 -0.75 4.32 4.11 1aoyA12 LYS 6 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 1aoyA12 LYS 6 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.75 1aoyA12 LYS 6 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1aoyA12 LYS 6 HG3 0.01 0.05 0.03 -0.04 1.46 1.52 1aoyA12 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1aoyA12 LYS 6 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1aoyA12 LYS 6 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1aoyA12 LYS 6 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1aoyA12 GLN 7 H 0.03 0.18 0.16 -0.55 8.47 8.30 1aoyA12 GLN 7 HA 0.10 0.16 0.41 -0.75 4.36 4.28 1aoyA12 GLN 7 HB2 0.02 0.03 0.18 -0.04 2.15 2.34 1aoyA12 GLN 7 HB3 0.00 -0.04 0.24 -0.04 2.02 2.19 1aoyA12 GLN 7 HG2 0.12 0.02 0.04 -0.04 2.40 2.54 1aoyA12 GLN 7 HG3 0.06 0.09 0.07 -0.04 2.39 2.56 1aoyA12 GLN 7 HE21 0.13 0.04 0.02 -0.04 6.97 7.12 1aoyA12 GLN 7 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1aoyA12 GLU 8 H 0.05 0.36 -0.90 -0.55 8.60 7.57 1aoyA12 GLU 8 HA 0.04 0.12 0.51 -0.75 4.29 4.21 1aoyA12 GLU 8 HB2 0.04 0.07 -0.03 -0.04 2.09 2.12 1aoyA12 GLU 8 HB3 0.04 0.06 0.12 -0.04 1.99 2.16 1aoyA12 GLU 8 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 1aoyA12 GLU 8 HG3 0.03 -0.14 -0.13 -0.04 2.34 2.06 1aoyA12 GLU 9 H 0.11 0.03 -0.60 -0.55 8.60 7.59 1aoyA12 GLU 9 HA 0.11 0.22 0.79 -0.75 4.29 4.66 1aoyA12 GLU 9 HB2 0.30 0.01 0.05 -0.04 2.09 2.42 1aoyA12 GLU 9 HB3 0.23 0.04 -0.00 -0.04 1.99 2.22 1aoyA12 GLU 9 HG2 0.08 -0.10 -0.10 -0.04 2.34 2.19 1aoyA12 GLU 9 HG3 0.08 0.14 0.02 -0.04 2.34 2.55 1aoyA12 LEU 10 H 0.11 0.10 -0.07 -0.55 8.37 7.96 1aoyA12 LEU 10 HA -0.73 0.06 0.27 -0.75 4.35 3.19 1aoyA12 LEU 10 HB2 -0.38 0.01 0.11 -0.04 1.64 1.34 1aoyA12 LEU 10 HB3 -0.14 0.18 0.09 -0.04 1.64 1.73 1aoyA12 LEU 10 HG -0.22 0.02 -0.08 -0.04 1.64 1.31 1aoyA12 LEU 10 HD13 -0.92 -0.01 0.02 -0.04 0.93 -0.03 1aoyA12 LEU 10 HD23 -0.18 0.00 -0.02 -0.04 0.89 0.66 1aoyA12 VAL 11 H 0.03 0.08 -0.80 -0.55 8.24 7.00 1aoyA12 VAL 11 HA 0.11 0.08 0.48 -0.75 4.13 4.04 1aoyA12 VAL 11 HB 0.07 0.09 -0.03 -0.04 2.12 2.21 1aoyA12 VAL 11 HG13 0.11 0.01 -0.12 -0.04 0.97 0.93 1aoyA12 VAL 11 HG23 0.14 0.00 -0.04 -0.04 0.95 1.01 1aoyA12 LYS 12 H 0.05 0.23 -0.13 -0.55 8.42 8.02 1aoyA12 LYS 12 HA -0.01 0.04 0.34 -0.75 4.32 3.95 1aoyA12 LYS 12 HB2 0.07 0.10 0.17 -0.04 1.87 2.17 1aoyA12 LYS 12 HB3 0.04 0.01 0.01 -0.04 1.79 1.80 1aoyA12 LYS 12 HG2 0.03 0.03 0.06 -0.04 1.46 1.53 1aoyA12 LYS 12 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1aoyA12 LYS 12 HD2 0.06 -0.01 0.24 -0.04 1.69 1.94 1aoyA12 LYS 12 HD3 0.05 -0.01 0.13 -0.04 1.68 1.81 1aoyA12 LYS 12 HE2 0.03 -0.07 0.05 -0.04 2.99 2.97 1aoyA12 LYS 12 HE3 0.04 0.09 0.11 -0.04 2.99 3.20 1aoyA12 ALA 13 H 0.08 0.44 -0.31 -0.55 8.40 8.06 1aoyA12 ALA 13 HA 0.08 0.06 0.35 -0.75 4.34 4.08 1aoyA12 ALA 13 HB3 0.14 0.02 -0.02 -0.04 1.41 1.51 1aoyA12 PHE 14 H 0.09 0.45 -0.20 -0.55 8.34 8.13 1aoyA12 PHE 14 HA -0.08 -0.06 0.28 -0.75 4.62 4.00 1aoyA12 PHE 14 HB2 -0.06 0.17 0.19 -0.04 3.15 3.41 1aoyA12 PHE 14 HB3 -0.13 0.07 0.15 -0.04 3.06 3.10 1aoyA12 PHE 14 HD2 -0.11 0.04 -0.13 -0.04 7.28 7.04 1aoyA12 PHE 14 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.19 1aoyA12 PHE 14 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.09 1aoyA12 LYS 15 H -0.06 0.62 -0.11 -0.55 8.42 8.32 1aoyA12 LYS 15 HA -0.17 -0.00 0.32 -0.75 4.32 3.71 1aoyA12 LYS 15 HB2 -0.10 0.08 0.06 -0.04 1.87 1.87 1aoyA12 LYS 15 HB3 -0.14 -0.01 0.00 -0.04 1.79 1.60 1aoyA12 LYS 15 HG2 -0.32 0.27 0.04 -0.04 1.46 1.41 1aoyA12 LYS 15 HG3 -0.21 -0.02 -0.06 -0.04 1.46 1.13 1aoyA12 LYS 15 HD2 -0.44 -0.02 -0.04 -0.04 1.69 1.15 1aoyA12 LYS 15 HD3 -1.62 -0.05 -0.06 -0.04 1.68 -0.09 1aoyA12 LYS 15 HE2 -0.33 0.04 -0.10 -0.04 2.99 2.57 1aoyA12 LYS 15 HE3 -0.39 -0.02 -0.08 -0.04 2.99 2.45 1aoyA12 ALA 16 H -0.04 0.48 -0.21 -0.55 8.40 8.08 1aoyA12 ALA 16 HA -0.02 0.02 0.36 -0.75 4.34 3.95 1aoyA12 ALA 16 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1aoyA12 LEU 17 H -0.03 0.72 -0.06 -0.55 8.37 8.45 1aoyA12 LEU 17 HA 0.21 -0.00 0.33 -0.75 4.35 4.14 1aoyA12 LEU 17 HB2 -0.21 0.14 0.11 -0.04 1.64 1.64 1aoyA12 LEU 17 HB3 -0.01 -0.14 -0.03 -0.04 1.64 1.42 1aoyA12 LEU 17 HG -0.02 0.21 -0.13 -0.04 1.64 1.65 1aoyA12 LEU 17 HD13 -0.28 -0.04 -0.12 -0.04 0.93 0.44 1aoyA12 LEU 17 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.97 1aoyA12 LEU 18 H -0.15 0.51 -0.24 -0.55 8.37 7.95 1aoyA12 LEU 18 HA 0.05 0.02 0.44 -0.75 4.35 4.10 1aoyA12 LEU 18 HB2 -0.13 0.14 0.08 -0.04 1.64 1.68 1aoyA12 LEU 18 HB3 -0.05 -0.08 -0.28 -0.04 1.64 1.20 1aoyA12 LEU 18 HG -0.62 0.12 -0.00 -0.04 1.64 1.09 1aoyA12 LEU 18 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.53 1aoyA12 LEU 18 HD23 -0.19 -0.05 -0.15 -0.04 0.89 0.46 1aoyA12 LYS 19 H -0.05 0.64 0.05 -0.55 8.42 8.51 1aoyA12 LYS 19 HA -0.01 -0.08 0.44 -0.75 4.32 3.91 1aoyA12 LYS 19 HB2 -0.03 0.07 0.12 -0.04 1.87 2.00 1aoyA12 LYS 19 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 1aoyA12 LYS 19 HG2 -0.02 0.05 0.14 -0.04 1.46 1.59 1aoyA12 LYS 19 HG3 -0.05 0.06 0.17 -0.04 1.46 1.60 1aoyA12 LYS 19 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 1aoyA12 LYS 19 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.46 1aoyA12 LYS 19 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1aoyA12 LYS 19 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1aoyA12 GLU 20 H -0.00 0.25 -0.77 -0.55 8.60 7.53 1aoyA12 GLU 20 HA -0.03 0.05 0.53 -0.75 4.29 4.08 1aoyA12 GLU 20 HB2 -0.01 0.14 0.05 -0.04 2.09 2.23 1aoyA12 GLU 20 HB3 -0.07 -0.09 -0.03 -0.04 1.99 1.76 1aoyA12 GLU 20 HG2 -0.00 0.09 -0.03 -0.04 2.34 2.36 1aoyA12 GLU 20 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 1aoyA12 GLU 21 H -0.02 0.52 -0.19 -0.55 8.60 8.36 1aoyA12 GLU 21 HA -0.03 0.16 0.35 -0.75 4.29 4.01 1aoyA12 GLU 21 HB2 -0.04 0.12 0.15 -0.04 2.09 2.27 1aoyA12 GLU 21 HB3 -0.03 -0.12 0.05 -0.04 1.99 1.85 1aoyA12 GLU 21 HG2 -0.01 0.00 -0.09 -0.04 2.34 2.21 1aoyA12 GLU 21 HG3 -0.02 0.15 -0.38 -0.04 2.34 2.05 1aoyA12 LYS 22 H -0.15 0.16 0.14 -0.55 8.42 8.02 1aoyA12 LYS 22 HA -0.22 0.14 0.75 -0.75 4.32 4.23 1aoyA12 LYS 22 HB2 -0.35 0.16 -0.20 -0.04 1.87 1.44 1aoyA12 LYS 22 HB3 -0.94 -0.00 0.02 -0.04 1.79 0.83 1aoyA12 LYS 22 HG2 -0.84 -0.10 -0.32 -0.04 1.46 0.17 1aoyA12 LYS 22 HG3 -0.33 0.00 -0.01 -0.04 1.46 1.08 1aoyA12 LYS 22 HD2 -0.43 0.08 -0.06 -0.04 1.69 1.24 1aoyA12 LYS 22 HD3 -0.94 -0.06 -0.07 -0.04 1.68 0.57 1aoyA12 LYS 22 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.84 1aoyA12 LYS 22 HE3 -0.15 -0.04 -0.04 -0.04 2.99 2.72 1aoyA12 PHE 23 H -0.44 0.20 0.19 -0.55 8.34 7.74 1aoyA12 PHE 23 HA 0.00 0.04 0.57 -0.75 4.62 4.49 1aoyA12 PHE 23 HB2 0.04 0.08 0.10 -0.04 3.15 3.33 1aoyA12 PHE 23 HB3 0.04 -0.10 0.07 -0.04 3.06 3.02 1aoyA12 PHE 23 HD2 -0.02 0.04 -0.09 -0.04 7.28 7.17 1aoyA12 PHE 23 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.34 1aoyA12 PHE 23 HZ -0.01 0.05 -0.03 -0.04 7.32 7.30 1aoyA12 SER 24 H 0.11 0.14 0.24 -0.55 8.46 8.40 1aoyA12 SER 24 HA -0.13 0.13 0.80 -0.75 4.49 4.54 1aoyA12 SER 24 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 1aoyA12 SER 24 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.82 1aoyA12 SER 25 H 0.14 0.06 0.07 -0.55 8.46 8.18 1aoyA12 SER 25 HA 0.12 0.27 0.69 -0.75 4.49 4.81 1aoyA12 SER 25 HB2 0.07 -0.09 0.10 -0.04 3.95 3.99 1aoyA12 SER 25 HB3 0.02 0.22 -0.13 -0.04 3.93 4.00 1aoyA12 GLN 26 H 0.23 0.25 0.12 -0.55 8.47 8.52 1aoyA12 GLN 26 HA 0.10 0.15 0.40 -0.75 4.36 4.25 1aoyA12 GLN 26 HB2 0.07 -0.06 0.14 -0.04 2.15 2.27 1aoyA12 GLN 26 HB3 0.06 0.03 0.06 -0.04 2.02 2.14 1aoyA12 GLN 26 HG2 0.14 0.09 0.03 -0.04 2.40 2.62 1aoyA12 GLN 26 HG3 0.18 -0.01 0.15 -0.04 2.39 2.66 1aoyA12 GLN 26 HE21 0.07 0.07 0.01 -0.04 6.97 7.08 1aoyA12 GLN 26 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 1aoyA12 GLY 27 H 0.07 0.15 -0.02 -0.55 8.43 8.07 1aoyA12 GLY 27 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 1aoyA12 GLY 27 HA3 0.03 0.11 0.25 -0.51 4.01 3.90 1aoyA12 GLU 28 H 0.06 0.10 -0.80 -0.55 8.60 7.41 1aoyA12 GLU 28 HA 0.04 0.15 0.60 -0.75 4.29 4.33 1aoyA12 GLU 28 HB2 0.10 -0.06 0.09 -0.04 2.09 2.18 1aoyA12 GLU 28 HB3 0.18 0.03 0.17 -0.04 1.99 2.33 1aoyA12 GLU 28 HG2 0.30 0.04 -0.03 -0.04 2.34 2.61 1aoyA12 GLU 28 HG3 0.12 0.05 0.05 -0.04 2.34 2.52 1aoyA12 ILE 29 H -0.08 0.43 0.10 -0.55 8.25 8.15 1aoyA12 ILE 29 HA -0.92 0.04 0.39 -0.75 4.18 2.94 1aoyA12 ILE 29 HB -0.83 0.03 0.06 -0.04 1.89 1.11 1aoyA12 ILE 29 HG12 -0.10 0.01 -0.21 -0.04 1.49 1.14 1aoyA12 ILE 29 HG13 -0.31 -0.04 -0.04 -0.04 1.21 0.77 1aoyA12 ILE 29 HG23 -0.06 0.02 0.09 -0.04 0.93 0.94 1aoyA12 ILE 29 HD13 -0.62 0.01 -0.06 -0.04 0.88 0.17 1aoyA12 VAL 30 H -0.07 0.31 -0.54 -0.55 8.24 7.39 1aoyA12 VAL 30 HA -0.02 0.03 0.24 -0.75 4.13 3.62 1aoyA12 VAL 30 HB -0.01 0.19 -0.02 -0.04 2.12 2.24 1aoyA12 VAL 30 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.68 1aoyA12 VAL 30 HG23 0.01 0.03 -0.33 -0.04 0.95 0.62 1aoyA12 ALA 31 H -0.04 0.34 -0.27 -0.55 8.40 7.88 1aoyA12 ALA 31 HA 0.01 0.07 0.52 -0.75 4.34 4.19 1aoyA12 ALA 31 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 1aoyA12 ALA 32 H -0.14 0.35 -0.12 -0.55 8.40 7.94 1aoyA12 ALA 32 HA 0.03 0.06 0.32 -0.75 4.34 3.99 1aoyA12 ALA 32 HB3 -0.36 0.04 0.07 -0.04 1.41 1.12 1aoyA12 LEU 33 H -0.07 0.47 -0.30 -0.55 8.37 7.93 1aoyA12 LEU 33 HA 0.18 0.06 0.43 -0.75 4.35 4.26 1aoyA12 LEU 33 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 1aoyA12 LEU 33 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1aoyA12 LEU 33 HG -0.09 0.10 0.01 -0.04 1.64 1.62 1aoyA12 LEU 33 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1aoyA12 LEU 33 HD23 -0.07 -0.00 -0.12 -0.04 0.89 0.66 1aoyA12 GLN 34 H 0.05 0.26 -0.37 -0.55 8.47 7.86 1aoyA12 GLN 34 HA 0.11 0.18 0.46 -0.75 4.36 4.36 1aoyA12 GLN 34 HB2 0.04 0.14 0.22 -0.04 2.15 2.51 1aoyA12 GLN 34 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 1aoyA12 GLN 34 HG2 0.05 -0.13 0.06 -0.04 2.40 2.35 1aoyA12 GLN 34 HG3 0.05 0.12 0.11 -0.04 2.39 2.63 1aoyA12 GLN 34 HE21 0.02 0.18 -0.13 -0.04 6.97 7.00 1aoyA12 GLN 34 HE22 0.02 -0.10 -0.08 -0.04 7.69 7.49 1aoyA12 GLU 35 H 0.05 0.35 -0.27 -0.55 8.60 8.18 1aoyA12 GLU 35 HA 0.03 0.05 0.42 -0.75 4.29 4.04 1aoyA12 GLU 35 HB2 0.06 0.14 0.13 -0.04 2.09 2.37 1aoyA12 GLU 35 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1aoyA12 GLU 35 HG2 0.04 0.01 -0.02 -0.04 2.34 2.32 1aoyA12 GLU 35 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.23 1aoyA12 GLN 36 H 0.09 0.25 -0.19 -0.55 8.47 8.07 1aoyA12 GLN 36 HA 0.03 0.02 0.37 -0.75 4.36 4.03 1aoyA12 GLN 36 HB2 0.29 0.03 0.21 -0.04 2.15 2.65 1aoyA12 GLN 36 HB3 0.14 -0.03 -0.05 -0.04 2.02 2.03 1aoyA12 GLN 36 HG2 0.10 0.02 0.02 -0.04 2.40 2.49 1aoyA12 GLN 36 HG3 0.14 -0.05 -0.08 -0.04 2.39 2.35 1aoyA12 GLN 36 HE21 0.09 0.01 -0.04 -0.04 6.97 6.99 1aoyA12 GLN 36 HE22 0.08 0.00 -0.04 -0.04 7.69 7.69 1aoyA12 GLY 37 H -0.05 0.21 0.03 -0.55 8.43 8.07 1aoyA12 GLY 37 HA2 -0.16 0.09 0.19 -0.51 4.01 3.62 1aoyA12 GLY 37 HA3 -0.37 0.04 0.50 -0.51 4.01 3.67 1aoyA12 PHE 38 H 0.02 0.26 0.23 -0.55 8.34 8.29 1aoyA12 PHE 38 HA 0.01 0.20 0.87 -0.75 4.62 4.95 1aoyA12 PHE 38 HB2 0.01 -0.00 -0.15 -0.04 3.15 2.96 1aoyA12 PHE 38 HB3 0.01 -0.06 0.00 -0.04 3.06 2.97 1aoyA12 PHE 38 HD2 0.01 0.13 0.02 -0.04 7.28 7.41 1aoyA12 PHE 38 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.21 1aoyA12 PHE 38 HZ 0.03 0.01 -0.38 -0.04 7.32 6.93 1aoyA12 ASP 39 H 0.17 0.26 0.12 -0.55 8.40 8.40 1aoyA12 ASP 39 HA 0.07 0.04 0.63 -0.75 4.63 4.62 1aoyA12 ASP 39 HB2 0.03 0.15 -0.20 -0.04 2.71 2.65 1aoyA12 ASP 39 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 1aoyA12 ASN 40 H 0.04 0.15 0.15 -0.55 8.53 8.32 1aoyA12 ASN 40 HA 0.02 0.04 0.29 -0.75 4.76 4.35 1aoyA12 ASN 40 HB2 0.03 0.02 -0.10 -0.04 2.88 2.78 1aoyA12 ASN 40 HB3 0.03 0.10 0.42 -0.04 2.79 3.30 1aoyA12 ASN 40 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1aoyA12 ASN 40 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1aoyA12 ILE 41 H 0.04 0.03 0.02 -0.55 8.25 7.79 1aoyA12 ILE 41 HA -0.00 0.12 0.75 -0.75 4.18 4.29 1aoyA12 ILE 41 HB 0.04 0.00 -0.00 -0.04 1.89 1.89 1aoyA12 ILE 41 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 1aoyA12 ILE 41 HG13 -0.06 0.02 -0.07 -0.04 1.21 1.06 1aoyA12 ILE 41 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.80 1aoyA12 ILE 41 HD13 0.04 0.01 -0.44 -0.04 0.88 0.44 1aoyA12 ASN 42 H -0.01 0.14 0.12 -0.55 8.53 8.24 1aoyA12 ASN 42 HA 0.01 0.28 0.81 -0.75 4.76 5.10 1aoyA12 ASN 42 HB2 0.00 -0.10 0.16 -0.04 2.88 2.90 1aoyA12 ASN 42 HB3 0.00 0.15 -0.17 -0.04 2.79 2.73 1aoyA12 ASN 42 HD21 -0.00 0.08 -0.00 -0.04 7.03 7.07 1aoyA12 ASN 42 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.74 1aoyA12 GLN 43 H 0.01 0.24 0.14 -0.55 8.47 8.30 1aoyA12 GLN 43 HA 0.02 0.08 0.34 -0.75 4.36 4.05 1aoyA12 GLN 43 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 1aoyA12 GLN 43 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1aoyA12 GLN 43 HG2 0.02 0.10 0.01 -0.04 2.40 2.48 1aoyA12 GLN 43 HG3 0.03 -0.07 0.03 -0.04 2.39 2.33 1aoyA12 GLN 43 HE21 0.02 0.08 0.03 -0.04 6.97 7.06 1aoyA12 GLN 43 HE22 0.03 0.02 0.04 -0.04 7.69 7.73 1aoyA12 SER 44 H -0.00 0.16 0.00 -0.55 8.46 8.07 1aoyA12 SER 44 HA -0.01 0.09 0.39 -0.75 4.49 4.20 1aoyA12 SER 44 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.95 1aoyA12 SER 44 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 1aoyA12 LYS 45 H -0.02 0.04 -0.42 -0.55 8.42 7.46 1aoyA12 LYS 45 HA -0.07 0.11 0.38 -0.75 4.32 3.98 1aoyA12 LYS 45 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 1aoyA12 LYS 45 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 1aoyA12 LYS 45 HG2 -0.10 0.02 0.01 -0.04 1.46 1.35 1aoyA12 LYS 45 HG3 -0.06 0.04 0.01 -0.04 1.46 1.40 1aoyA12 LYS 45 HD2 -0.04 -0.07 -0.08 -0.04 1.69 1.46 1aoyA12 LYS 45 HD3 -0.03 0.10 -0.51 -0.04 1.68 1.20 1aoyA12 LYS 45 HE2 -0.12 0.00 -0.08 -0.04 2.99 2.76 1aoyA12 LYS 45 HE3 0.02 0.01 -0.14 -0.04 2.99 2.84 1aoyA12 VAL 46 H -0.01 0.25 -0.40 -0.55 8.24 7.53 1aoyA12 VAL 46 HA 0.05 0.14 0.65 -0.75 4.13 4.21 1aoyA12 VAL 46 HB 0.04 0.04 0.17 -0.04 2.12 2.33 1aoyA12 VAL 46 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 1aoyA12 VAL 46 HG23 0.07 0.06 -0.12 -0.04 0.95 0.92 1aoyA12 SER 47 H 0.00 0.65 0.15 -0.55 8.46 8.71 1aoyA12 SER 47 HA 0.00 0.02 0.36 -0.75 4.49 4.13 1aoyA12 SER 47 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1aoyA12 SER 47 HB3 0.01 -0.05 0.10 -0.04 3.93 3.96 1aoyA12 ARG 48 H -0.07 0.43 -0.29 -0.55 8.46 7.98 1aoyA12 ARG 48 HA -0.09 0.05 0.38 -0.75 4.34 3.93 1aoyA12 ARG 48 HB2 -0.11 0.09 0.10 -0.04 1.90 1.94 1aoyA12 ARG 48 HB3 -0.14 0.01 -0.03 -0.04 1.80 1.59 1aoyA12 ARG 48 HG2 -0.07 -0.02 0.03 -0.04 1.67 1.57 1aoyA12 ARG 48 HG3 -0.06 0.07 0.06 -0.04 1.67 1.71 1aoyA12 ARG 48 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 1aoyA12 ARG 48 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1aoyA12 MET 49 H -0.21 0.26 -0.40 -0.55 8.47 7.57 1aoyA12 MET 49 HA -0.46 0.06 0.52 -0.75 4.52 3.88 1aoyA12 MET 49 HB2 -0.88 0.12 0.21 -0.04 2.15 1.55 1aoyA12 MET 49 HB3 -1.81 -0.02 -0.01 -0.04 2.03 0.14 1aoyA12 MET 49 HG2 -0.49 -0.03 0.01 -0.04 2.63 2.08 1aoyA12 MET 49 HG3 -0.42 0.14 0.07 -0.04 2.56 2.31 1aoyA12 MET 49 HE3 -0.05 -0.02 -0.12 -0.04 2.10 1.86 1aoyA12 LEU 50 H -0.02 0.48 -0.12 -0.55 8.37 8.16 1aoyA12 LEU 50 HA 0.22 0.06 0.41 -0.75 4.35 4.28 1aoyA12 LEU 50 HB2 -0.01 0.05 0.15 -0.04 1.64 1.78 1aoyA12 LEU 50 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 1aoyA12 LEU 50 HG 0.13 0.02 -0.05 -0.04 1.64 1.71 1aoyA12 LEU 50 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1aoyA12 LEU 50 HD23 -0.94 0.00 -0.09 -0.04 0.89 -0.17 1aoyA12 THR 51 H -0.04 0.43 -0.15 -0.55 8.28 7.96 1aoyA12 THR 51 HA -0.01 0.10 0.55 -0.75 4.39 4.28 1aoyA12 THR 51 HB -0.05 0.05 0.11 -0.04 4.32 4.38 1aoyA12 THR 51 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 1aoyA12 LYS 52 H -0.14 0.33 -0.18 -0.55 8.42 7.87 1aoyA12 LYS 52 HA -0.15 0.02 0.41 -0.75 4.32 3.84 1aoyA12 LYS 52 HB2 -0.26 0.03 0.15 -0.04 1.87 1.75 1aoyA12 LYS 52 HB3 -0.50 -0.05 0.22 -0.04 1.79 1.43 1aoyA12 LYS 52 HG2 -0.32 -0.00 -0.01 -0.04 1.46 1.09 1aoyA12 LYS 52 HG3 -0.34 -0.06 -0.02 -0.04 1.46 1.00 1aoyA12 LYS 52 HD2 -1.26 -0.04 -0.06 -0.04 1.69 0.28 1aoyA12 LYS 52 HD3 -1.31 0.07 -0.36 -0.04 1.68 0.03 1aoyA12 LYS 52 HE2 -0.41 -0.04 -0.06 -0.04 2.99 2.43 1aoyA12 LYS 52 HE3 -0.62 0.00 -0.10 -0.04 2.99 2.24 1aoyA12 PHE 53 H -0.10 0.57 -0.08 -0.55 8.34 8.17 1aoyA12 PHE 53 HA -0.00 0.06 0.55 -0.75 4.62 4.47 1aoyA12 PHE 53 HB2 0.09 0.10 0.03 -0.04 3.15 3.34 1aoyA12 PHE 53 HB3 0.07 -0.03 -0.10 -0.04 3.06 2.96 1aoyA12 PHE 53 HD2 -0.08 0.04 -0.08 -0.04 7.28 7.12 1aoyA12 PHE 53 HE2 -0.17 -0.02 -0.07 -0.04 7.38 7.07 1aoyA12 PHE 53 HZ -0.06 -0.07 -0.05 -0.04 7.32 7.09 1aoyA12 GLY 54 H 0.09 0.11 -0.40 -0.55 8.43 7.69 1aoyA12 GLY 54 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1aoyA12 GLY 54 HA3 0.07 0.10 0.60 -0.51 4.01 4.27 1aoyA12 ALA 55 H 0.06 0.49 0.26 -0.55 8.40 8.66 1aoyA12 ALA 55 HA 0.06 0.17 0.74 -0.75 4.34 4.55 1aoyA12 ALA 55 HB3 -0.06 -0.04 0.06 -0.04 1.41 1.33 1aoyA12 VAL 56 H 0.08 0.75 0.34 -0.55 8.24 8.87 1aoyA12 VAL 56 HA 0.11 0.10 0.87 -0.75 4.13 4.45 1aoyA12 VAL 56 HB 0.06 0.02 -0.00 -0.04 2.12 2.16 1aoyA12 VAL 56 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 1aoyA12 VAL 56 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 1aoyA12 ARG 57 H 0.12 0.11 0.12 -0.55 8.46 8.25 1aoyA12 ARG 57 HA 0.08 0.24 0.66 -0.75 4.34 4.57 1aoyA12 ARG 57 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1aoyA12 ARG 57 HB3 -0.06 0.07 -0.08 -0.04 1.80 1.69 1aoyA12 ARG 57 HG2 -0.33 0.04 -0.15 -0.04 1.67 1.19 1aoyA12 ARG 57 HG3 0.21 -0.07 -0.06 -0.04 1.67 1.72 1aoyA12 ARG 57 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1aoyA12 ARG 57 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 1aoyA12 THR 58 H 0.01 0.86 0.29 -0.55 8.28 8.88 1aoyA12 THR 58 HA 0.01 0.07 0.59 -0.75 4.39 4.30 1aoyA12 THR 58 HB 0.03 0.04 -0.37 -0.04 4.32 3.97 1aoyA12 THR 58 HG23 0.01 0.05 -0.25 -0.04 1.22 0.99 1aoyA12 ARG 59 H -0.00 0.11 0.10 -0.55 8.46 8.11 1aoyA12 ARG 59 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1aoyA12 ARG 59 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.83 1aoyA12 ARG 59 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.85 1aoyA12 ARG 59 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.53 1aoyA12 ARG 59 HG3 -0.02 -0.04 -0.16 -0.04 1.67 1.41 1aoyA12 ARG 59 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1aoyA12 ARG 59 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1aoyA12 ASN 60 H -0.02 0.37 0.15 -0.55 8.53 8.48 1aoyA12 ASN 60 HA -0.03 0.22 0.44 -0.75 4.76 4.64 1aoyA12 ASN 60 HB2 -0.04 0.20 0.12 -0.04 2.88 3.12 1aoyA12 ASN 60 HB3 -0.03 -0.37 0.05 -0.04 2.79 2.40 1aoyA12 ASN 60 HD21 -0.05 -0.08 0.01 -0.04 7.03 6.87 1aoyA12 ASN 60 HD22 -0.07 0.13 0.08 -0.04 7.74 7.84 1aoyA12 ALA 61 H -0.03 0.25 0.17 -0.55 8.40 8.24 1aoyA12 ALA 61 HA -0.02 0.15 0.45 -0.75 4.34 4.17 1aoyA12 ALA 61 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1aoyA12 LYS 62 H -0.03 -0.02 -0.35 -0.55 8.42 7.47 1aoyA12 LYS 62 HA -0.02 0.25 0.76 -0.75 4.32 4.56 1aoyA12 LYS 62 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 1aoyA12 LYS 62 HB3 -0.02 0.02 0.17 -0.04 1.79 1.93 1aoyA12 LYS 62 HG2 -0.02 0.01 -0.39 -0.04 1.46 1.02 1aoyA12 LYS 62 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.36 1aoyA12 LYS 62 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1aoyA12 LYS 62 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.67 1aoyA12 LYS 62 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.92 1aoyA12 LYS 62 HE3 -0.01 0.24 0.10 -0.04 2.99 3.27 1aoyA12 MET 63 H -0.02 0.38 -0.32 -0.55 8.47 7.97 1aoyA12 MET 63 HA -0.02 0.07 0.22 -0.75 4.52 4.03 1aoyA12 MET 63 HB2 -0.01 0.14 -0.05 -0.04 2.15 2.18 1aoyA12 MET 63 HB3 -0.01 -0.02 0.10 -0.04 2.03 2.06 1aoyA12 MET 63 HG2 -0.01 0.05 -0.10 -0.04 2.63 2.52 1aoyA12 MET 63 HG3 -0.01 -0.01 -0.44 -0.04 2.56 2.05 1aoyA12 MET 63 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 1aoyA12 GLU 64 H -0.03 -0.07 -0.56 -0.55 8.60 7.40 1aoyA12 GLU 64 HA -0.03 0.12 0.54 -0.75 4.29 4.17 1aoyA12 GLU 64 HB2 -0.04 -0.08 0.05 -0.04 2.09 1.98 1aoyA12 GLU 64 HB3 -0.04 0.04 -0.08 -0.04 1.99 1.87 1aoyA12 GLU 64 HG2 -0.03 0.12 -0.06 -0.04 2.34 2.33 1aoyA12 GLU 64 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.21 1aoyA12 MET 65 H -0.04 0.14 0.12 -0.55 8.47 8.14 1aoyA12 MET 65 HA -0.04 0.24 0.48 -0.75 4.52 4.44 1aoyA12 MET 65 HB2 -0.06 -0.05 0.21 -0.04 2.15 2.22 1aoyA12 MET 65 HB3 -0.06 0.01 0.08 -0.04 2.03 2.01 1aoyA12 MET 65 HG2 -0.03 0.06 -0.02 -0.04 2.63 2.60 1aoyA12 MET 65 HG3 -0.03 -0.02 0.04 -0.04 2.56 2.51 1aoyA12 MET 65 HE3 -0.02 -0.01 -0.28 -0.04 2.10 1.75 1aoyA12 VAL 66 H -0.04 0.59 0.15 -0.55 8.24 8.39 1aoyA12 VAL 66 HA -0.11 0.04 0.68 -0.75 4.13 3.98 1aoyA12 VAL 66 HB -0.02 0.10 -0.28 -0.04 2.12 1.88 1aoyA12 VAL 66 HG13 -0.06 -0.04 -0.39 -0.04 0.97 0.44 1aoyA12 VAL 66 HG23 -0.03 0.07 -0.25 -0.04 0.95 0.70 1aoyA12 TYR 67 H 0.06 0.73 0.35 -0.55 8.29 8.88 1aoyA12 TYR 67 HA 0.02 0.09 0.56 -0.75 4.56 4.49 1aoyA12 TYR 67 HB2 0.05 0.04 0.08 -0.04 3.06 3.19 1aoyA12 TYR 67 HB3 0.02 0.01 -0.12 -0.04 2.98 2.85 1aoyA12 TYR 67 HD2 0.04 0.00 -0.35 -0.04 7.15 6.81 1aoyA12 TYR 67 HE2 0.04 -0.15 -0.16 -0.04 6.85 6.54 1aoyA12 CYS 68 H 0.18 0.55 0.32 -0.55 8.50 8.99 1aoyA12 CYS 68 HA 0.04 0.26 0.52 -0.75 4.58 4.65 1aoyA12 CYS 68 HB2 0.04 0.00 -0.24 -0.04 2.97 2.72 1aoyA12 CYS 68 HB3 0.04 0.02 -0.09 -0.04 2.97 2.90 1aoyA12 LEU 69 H 0.01 0.23 0.07 -0.55 8.37 8.14 1aoyA12 LEU 69 HA 0.04 0.20 0.99 -0.75 4.35 4.82 1aoyA12 LEU 69 HB2 -0.02 -0.12 -0.06 -0.04 1.64 1.40 1aoyA12 LEU 69 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 1aoyA12 LEU 69 HG 0.02 0.05 -0.08 -0.04 1.64 1.59 1aoyA12 LEU 69 HD13 0.09 0.04 -0.27 -0.04 0.93 0.75 1aoyA12 LEU 69 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.68 1aoyA12 PRO 70 HA 0.02 0.08 0.34 -0.51 4.44 4.37 1aoyA12 PRO 70 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 1aoyA12 PRO 70 HB3 0.03 -0.00 0.15 -0.04 2.02 2.15 1aoyA12 PRO 70 HG2 0.04 0.17 0.13 -0.04 2.03 2.33 1aoyA12 PRO 70 HG3 0.04 -0.02 0.07 -0.04 2.03 2.08 1aoyA12 PRO 70 HD2 0.05 0.14 0.15 -0.04 3.68 3.98 1aoyA12 PRO 70 HD3 0.05 0.14 0.32 -0.04 3.65 4.12 1aoyA12 ALA 71 H 0.02 0.14 0.07 -0.55 8.40 8.08 1aoyA12 ALA 71 HA 0.01 0.15 0.45 -0.75 4.34 4.19 1aoyA12 ALA 71 HB3 0.01 0.00 0.14 -0.04 1.41 1.53 1aoyA12 GLU 72 H 0.01 0.70 -0.21 -0.55 8.60 8.55 1aoyA12 GLU 72 HA 0.01 0.04 0.20 -0.75 4.29 3.79 1aoyA12 GLU 72 HB2 0.01 0.09 -0.08 -0.04 2.09 2.07 1aoyA12 GLU 72 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 1aoyA12 GLU 72 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.31 1aoyA12 GLU 72 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1aoyA12 LEU 73 H 0.04 0.09 -0.28 -0.55 8.37 7.67 1aoyA12 LEU 73 HA 0.04 0.12 0.68 -0.75 4.35 4.43 1aoyA12 LEU 73 HB2 0.03 -0.07 -0.04 -0.04 1.64 1.52 1aoyA12 LEU 73 HB3 0.05 0.08 0.18 -0.04 1.64 1.91 1aoyA12 LEU 73 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 1aoyA12 LEU 73 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1aoyA12 LEU 73 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1aoyA12 GLY 74 H 0.07 0.40 -0.11 -0.55 8.43 8.23 1aoyA12 GLY 74 HA2 0.07 -0.03 0.36 -0.51 4.01 3.90 1aoyA12 GLY 74 HA3 0.20 0.10 0.37 -0.51 4.01 4.17 1aoyA12 VAL 75 H 0.03 0.10 0.04 -0.55 8.24 7.87 1aoyA12 VAL 75 HA 0.02 0.00 0.38 -0.75 4.13 3.78 1aoyA12 VAL 75 HB 0.10 0.19 0.25 -0.04 2.12 2.61 1aoyA12 VAL 75 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 1aoyA12 VAL 75 HG23 0.14 -0.01 -0.22 -0.04 0.95 0.82 1aoyA12 PRO 76 HA 0.02 -0.02 0.32 -0.51 4.44 4.25 1aoyA12 PRO 76 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1aoyA12 PRO 76 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1aoyA12 PRO 76 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1aoyA12 PRO 76 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1aoyA12 PRO 76 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1aoyA12 PRO 76 HD3 0.01 0.07 0.16 -0.04 3.65 3.84 1aoyA12 THR 77 H 0.02 0.06 0.19 -0.55 8.28 8.00 1aoyA12 THR 77 HA 0.02 0.10 0.47 -0.75 4.39 4.22 1aoyA12 THR 77 HB 0.02 0.10 0.18 -0.04 4.32 4.58 1aoyA12 THR 77 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 1aoyA12 THR 78 H 0.01 0.28 0.11 -0.55 8.28 8.14 1aoyA12 THR 78 HA 0.01 0.12 0.31 -0.75 4.39 4.08 1aoyA12 THR 78 HB 0.01 0.13 -0.15 -0.04 4.32 4.28 1aoyA12 THR 78 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18