============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 38 1.000 -12.857 2.315 3.335 -99.200 -91.000 PHE 47 1.000 9.436 1.570 -0.635 -99.200 -91.000 TYR 66 0.840 -9.227 -4.310 -1.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afiA5 ALA 1 HA -0.02 0.06 0.17 -0.75 4.34 3.80 1afiA5 ALA 1 HB3 -0.00 0.00 0.04 -0.04 1.41 1.40 1afiA5 THR 2 H -0.10 0.15 -0.01 -0.55 8.28 7.77 1afiA5 THR 2 HA -0.21 0.47 0.97 -0.75 4.39 4.87 1afiA5 THR 2 HB -0.11 -0.01 0.16 -0.04 4.32 4.32 1afiA5 THR 2 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.12 1afiA5 GLN 3 H -0.84 0.20 0.13 -0.55 8.47 7.42 1afiA5 GLN 3 HA -0.23 0.24 0.92 -0.75 4.36 4.54 1afiA5 GLN 3 HB2 -0.64 -0.08 -0.03 -0.04 2.15 1.36 1afiA5 GLN 3 HB3 -0.14 0.01 0.08 -0.04 2.02 1.93 1afiA5 GLN 3 HG2 -0.13 0.10 -0.19 -0.04 2.40 2.15 1afiA5 GLN 3 HG3 -0.23 -0.09 -0.10 -0.04 2.39 1.94 1afiA5 GLN 3 HE21 0.24 -0.04 -0.02 -0.04 6.97 7.11 1afiA5 GLN 3 HE22 0.13 0.04 0.01 -0.04 7.69 7.83 1afiA5 THR 4 H -0.12 0.19 0.14 -0.55 8.28 7.93 1afiA5 THR 4 HA -0.04 0.40 1.06 -0.75 4.39 5.06 1afiA5 THR 4 HB -0.08 0.02 -0.13 -0.04 4.32 4.10 1afiA5 THR 4 HG23 -0.05 -0.02 0.11 -0.04 1.22 1.21 1afiA5 VAL 5 H 0.13 0.33 0.24 -0.55 8.24 8.40 1afiA5 VAL 5 HA 0.04 0.20 0.88 -0.75 4.13 4.49 1afiA5 VAL 5 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 1afiA5 VAL 5 HG13 0.09 -0.03 -0.10 -0.04 0.97 0.90 1afiA5 VAL 5 HG23 0.22 -0.02 -0.00 -0.04 0.95 1.10 1afiA5 THR 6 H 0.03 0.08 0.11 -0.55 8.28 7.95 1afiA5 THR 6 HA 0.02 0.19 0.91 -0.75 4.39 4.76 1afiA5 THR 6 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 1afiA5 THR 6 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1afiA5 LEU 7 H 0.01 0.34 0.22 -0.55 8.37 8.40 1afiA5 LEU 7 HA 0.01 0.17 1.11 -0.75 4.35 4.88 1afiA5 LEU 7 HB2 0.01 0.31 0.14 -0.04 1.64 2.06 1afiA5 LEU 7 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1afiA5 LEU 7 HG 0.01 0.24 0.18 -0.04 1.64 2.02 1afiA5 LEU 7 HD13 0.02 -0.09 -0.13 -0.04 0.93 0.69 1afiA5 LEU 7 HD23 0.00 -0.01 -0.39 -0.04 0.89 0.46 1afiA5 ALA 8 H 0.01 0.41 0.07 -0.55 8.40 8.34 1afiA5 ALA 8 HA -0.00 0.30 1.02 -0.75 4.34 4.90 1afiA5 ALA 8 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1afiA5 VAL 9 H -0.03 0.40 0.09 -0.55 8.24 8.15 1afiA5 VAL 9 HA 0.02 0.29 0.76 -0.75 4.13 4.45 1afiA5 VAL 9 HB -0.01 0.02 -0.11 -0.04 2.12 1.98 1afiA5 VAL 9 HG13 -0.12 -0.03 -0.24 -0.04 0.97 0.53 1afiA5 VAL 9 HG23 -0.25 -0.06 -0.16 -0.04 0.95 0.44 1afiA5 PRO 10 HA 0.01 0.06 0.36 -0.51 4.44 4.37 1afiA5 PRO 10 HB2 0.04 0.04 0.16 -0.04 2.28 2.48 1afiA5 PRO 10 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1afiA5 PRO 10 HG2 0.04 0.13 0.05 -0.04 2.03 2.21 1afiA5 PRO 10 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 1afiA5 PRO 10 HD2 0.05 0.20 -0.09 -0.04 3.68 3.80 1afiA5 PRO 10 HD3 0.02 0.27 -0.21 -0.04 3.65 3.69 1afiA5 GLY 11 H -0.17 0.21 -0.88 -0.55 8.43 7.04 1afiA5 GLY 11 HA2 0.19 0.21 0.38 -0.51 4.01 4.28 1afiA5 GLY 11 HA3 -0.51 -0.09 0.24 -0.51 4.01 3.14 1afiA5 MET 12 H -0.11 0.02 0.04 -0.55 8.47 7.87 1afiA5 MET 12 HA 0.44 -0.14 0.37 -0.75 4.52 4.43 1afiA5 MET 12 HB2 0.07 0.45 -0.29 -0.04 2.15 2.33 1afiA5 MET 12 HB3 0.06 -0.03 0.20 -0.04 2.03 2.22 1afiA5 MET 12 HG2 0.11 -0.02 0.01 -0.04 2.63 2.69 1afiA5 MET 12 HG3 0.15 -0.12 -0.11 -0.04 2.56 2.44 1afiA5 MET 12 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1afiA5 THR 13 H 0.09 -0.12 -0.11 -0.55 8.28 7.59 1afiA5 THR 13 HA 0.11 0.28 0.48 -0.75 4.39 4.51 1afiA5 THR 13 HB 0.19 -0.10 -0.06 -0.04 4.32 4.32 1afiA5 THR 13 HG23 0.14 -0.07 -0.21 -0.04 1.22 1.04 1afiA5 CYS 14 H 0.22 -0.12 -0.71 -0.55 8.50 7.34 1afiA5 CYS 14 HA -0.07 -0.03 0.30 -0.75 4.58 4.03 1afiA5 CYS 14 HB2 0.04 0.09 -0.67 -0.04 2.97 2.39 1afiA5 CYS 14 HB3 0.04 0.06 0.31 -0.04 2.97 3.33 1afiA5 ALA 15 H 0.06 0.07 0.09 -0.55 8.40 8.08 1afiA5 ALA 15 HA 0.38 -0.03 0.30 -0.75 4.34 4.24 1afiA5 ALA 15 HB3 0.07 0.09 0.01 -0.04 1.41 1.54 1afiA5 ALA 16 H 0.33 -0.26 -0.24 -0.55 8.40 7.69 1afiA5 ALA 16 HA 0.04 0.14 0.49 -0.75 4.34 4.25 1afiA5 ALA 16 HB3 0.10 0.11 -0.25 -0.04 1.41 1.34 1afiA5 CYS 17 H -0.02 -0.09 0.02 -0.55 8.50 7.86 1afiA5 CYS 17 HA -0.87 0.23 0.35 -0.75 4.58 3.53 1afiA5 CYS 17 HB2 -0.50 -0.00 0.17 -0.04 2.97 2.60 1afiA5 CYS 17 HB3 -0.32 -0.09 0.25 -0.04 2.97 2.77 1afiA5 PRO 18 HA -0.31 0.12 0.32 -0.51 4.44 4.06 1afiA5 PRO 18 HB2 -0.26 0.11 -0.16 -0.04 2.28 1.93 1afiA5 PRO 18 HB3 -0.43 -0.01 -0.11 -0.04 2.02 1.43 1afiA5 PRO 18 HG2 -0.57 0.12 -0.11 -0.04 2.03 1.43 1afiA5 PRO 18 HG3 -2.07 0.02 -0.02 -0.04 2.03 -0.07 1afiA5 PRO 18 HD2 -0.63 -0.08 -0.20 -0.04 3.68 2.74 1afiA5 PRO 18 HD3 -1.92 0.08 0.13 -0.04 3.65 1.90 1afiA5 ILE 19 H -0.15 0.29 -0.76 -0.55 8.25 7.07 1afiA5 ILE 19 HA -0.03 0.13 0.60 -0.75 4.18 4.12 1afiA5 ILE 19 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1afiA5 ILE 19 HG12 -0.03 -0.20 -0.27 -0.04 1.49 0.95 1afiA5 ILE 19 HG13 0.02 0.16 -0.10 -0.04 1.21 1.25 1afiA5 ILE 19 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 1afiA5 ILE 19 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 1afiA5 THR 20 H 0.05 0.51 0.04 -0.55 8.28 8.34 1afiA5 THR 20 HA 0.05 0.11 0.40 -0.75 4.39 4.19 1afiA5 THR 20 HB 0.36 0.06 0.13 -0.04 4.32 4.82 1afiA5 THR 20 HG23 0.04 0.04 -0.23 -0.04 1.22 1.03 1afiA5 VAL 21 H 0.05 0.23 -0.34 -0.55 8.24 7.63 1afiA5 VAL 21 HA 0.07 0.10 0.40 -0.75 4.13 3.94 1afiA5 VAL 21 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 1afiA5 VAL 21 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 1afiA5 VAL 21 HG23 0.09 0.10 0.01 -0.04 0.95 1.10 1afiA5 LYS 22 H -0.02 0.19 -0.56 -0.55 8.42 7.48 1afiA5 LYS 22 HA -0.01 -0.05 0.16 -0.75 4.32 3.68 1afiA5 LYS 22 HB2 -0.03 0.30 0.23 -0.04 1.87 2.33 1afiA5 LYS 22 HB3 -0.01 0.12 0.06 -0.04 1.79 1.92 1afiA5 LYS 22 HG2 -0.01 -0.13 -0.05 -0.04 1.46 1.22 1afiA5 LYS 22 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.41 1afiA5 LYS 22 HD2 0.00 0.05 -0.27 -0.04 1.69 1.43 1afiA5 LYS 22 HD3 0.00 -0.08 -0.16 -0.04 1.68 1.40 1afiA5 LYS 22 HE2 0.00 0.05 -0.03 -0.04 2.99 2.98 1afiA5 LYS 22 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1afiA5 LYS 23 H 0.01 0.41 -0.36 -0.55 8.42 7.92 1afiA5 LYS 23 HA 0.00 0.05 0.39 -0.75 4.32 4.01 1afiA5 LYS 23 HB2 0.01 0.10 0.00 -0.04 1.87 1.95 1afiA5 LYS 23 HB3 0.00 0.01 -0.00 -0.04 1.79 1.76 1afiA5 LYS 23 HG2 0.00 -0.13 -0.08 -0.04 1.46 1.22 1afiA5 LYS 23 HG3 0.01 0.09 0.01 -0.04 1.46 1.53 1afiA5 LYS 23 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1afiA5 LYS 23 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1afiA5 LYS 23 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1afiA5 LYS 23 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1afiA5 ALA 24 H 0.01 0.25 -0.47 -0.55 8.40 7.65 1afiA5 ALA 24 HA -0.00 0.10 0.32 -0.75 4.34 4.00 1afiA5 ALA 24 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 1afiA5 LEU 25 H 0.00 0.55 -0.06 -0.55 8.37 8.32 1afiA5 LEU 25 HA -0.02 0.07 0.50 -0.75 4.35 4.15 1afiA5 LEU 25 HB2 0.01 0.08 0.01 -0.04 1.64 1.69 1afiA5 LEU 25 HB3 0.00 -0.10 0.00 -0.04 1.64 1.51 1afiA5 LEU 25 HG -0.01 -0.03 0.00 -0.04 1.64 1.57 1afiA5 LEU 25 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1afiA5 LEU 25 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1afiA5 SER 26 H 0.01 0.40 -0.32 -0.55 8.46 8.00 1afiA5 SER 26 HA 0.02 -0.07 0.33 -0.75 4.49 4.01 1afiA5 SER 26 HB2 0.01 -0.15 0.09 -0.04 3.95 3.86 1afiA5 SER 26 HB3 0.01 0.24 0.19 -0.04 3.93 4.33 1afiA5 LYS 27 H -0.00 0.22 -0.75 -0.55 8.42 7.33 1afiA5 LYS 27 HA 0.00 0.18 0.80 -0.75 4.32 4.55 1afiA5 LYS 27 HB2 -0.00 0.39 0.10 -0.04 1.87 2.31 1afiA5 LYS 27 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.74 1afiA5 LYS 27 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 1afiA5 LYS 27 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.37 1afiA5 LYS 27 HD2 0.01 0.25 -0.84 -0.04 1.69 1.06 1afiA5 LYS 27 HD3 0.00 0.06 -0.28 -0.04 1.68 1.42 1afiA5 LYS 27 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.80 1afiA5 LYS 27 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1afiA5 VAL 28 H -0.01 0.05 -0.32 -0.55 8.24 7.41 1afiA5 VAL 28 HA -0.03 0.05 0.39 -0.75 4.13 3.79 1afiA5 VAL 28 HB -0.04 0.01 0.23 -0.04 2.12 2.29 1afiA5 VAL 28 HG13 -0.06 -0.03 -0.05 -0.04 0.97 0.79 1afiA5 VAL 28 HG23 -0.08 -0.04 -0.13 -0.04 0.95 0.66 1afiA5 GLU 29 H -0.01 0.04 -0.50 -0.55 8.60 7.58 1afiA5 GLU 29 HA -0.01 0.12 0.30 -0.75 4.29 3.95 1afiA5 GLU 29 HB2 -0.04 -0.15 -0.57 -0.04 2.09 1.30 1afiA5 GLU 29 HB3 -0.02 0.10 0.15 -0.04 1.99 2.19 1afiA5 GLU 29 HG2 -0.01 -0.02 0.24 -0.04 2.34 2.50 1afiA5 GLU 29 HG3 -0.02 0.05 0.27 -0.04 2.34 2.60 1afiA5 GLY 30 H -0.02 0.21 -0.13 -0.55 8.43 7.94 1afiA5 GLY 30 HA2 0.04 0.20 0.50 -0.51 4.01 4.24 1afiA5 GLY 30 HA3 0.05 -0.09 0.15 -0.51 4.01 3.62 1afiA5 VAL 31 H 0.01 -0.08 -0.44 -0.55 8.24 7.18 1afiA5 VAL 31 HA 0.21 -0.07 0.44 -0.75 4.13 3.95 1afiA5 VAL 31 HB 0.01 -0.10 0.07 -0.04 2.12 2.06 1afiA5 VAL 31 HG13 0.02 -0.03 -0.30 -0.04 0.97 0.62 1afiA5 VAL 31 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 1afiA5 SER 32 H 0.12 0.41 0.37 -0.55 8.46 8.81 1afiA5 SER 32 HA 0.04 0.25 0.88 -0.75 4.49 4.90 1afiA5 SER 32 HB2 0.02 -0.03 -0.12 -0.04 3.95 3.79 1afiA5 SER 32 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1afiA5 LYS 33 H 0.07 0.14 0.11 -0.55 8.42 8.18 1afiA5 LYS 33 HA 0.02 0.08 0.49 -0.75 4.32 4.17 1afiA5 LYS 33 HB2 0.01 0.21 0.12 -0.04 1.87 2.17 1afiA5 LYS 33 HB3 0.01 -0.13 -0.24 -0.04 1.79 1.39 1afiA5 LYS 33 HG2 0.01 -0.10 -0.07 -0.04 1.46 1.26 1afiA5 LYS 33 HG3 0.01 0.11 -0.16 -0.04 1.46 1.38 1afiA5 LYS 33 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1afiA5 LYS 33 HD3 0.00 0.05 -0.00 -0.04 1.68 1.69 1afiA5 LYS 33 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1afiA5 LYS 33 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.82 1afiA5 VAL 34 H 0.02 0.18 0.14 -0.55 8.24 8.04 1afiA5 VAL 34 HA 0.04 0.17 1.14 -0.75 4.13 4.72 1afiA5 VAL 34 HB 0.03 -0.04 -0.17 -0.04 2.12 1.90 1afiA5 VAL 34 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1afiA5 VAL 34 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 1afiA5 ASP 35 H 0.01 0.33 0.28 -0.55 8.40 8.47 1afiA5 ASP 35 HA -0.00 0.08 0.59 -0.75 4.63 4.54 1afiA5 ASP 35 HB2 0.01 0.06 -0.36 -0.04 2.71 2.37 1afiA5 ASP 35 HB3 -0.00 -0.08 -0.03 -0.04 2.70 2.56 1afiA5 VAL 36 H -0.02 0.24 0.25 -0.55 8.24 8.15 1afiA5 VAL 36 HA -0.05 0.15 1.08 -0.75 4.13 4.55 1afiA5 VAL 36 HB -0.15 -0.19 0.10 -0.04 2.12 1.84 1afiA5 VAL 36 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1afiA5 VAL 36 HG23 -0.06 -0.04 0.04 -0.04 0.95 0.86 1afiA5 GLY 37 H -0.08 0.43 0.22 -0.55 8.43 8.44 1afiA5 GLY 37 HA2 0.01 0.12 0.84 -0.51 4.01 4.47 1afiA5 GLY 37 HA3 0.00 0.09 0.36 -0.51 4.01 3.94 1afiA5 PHE 38 H 0.13 0.26 0.15 -0.55 8.34 8.32 1afiA5 PHE 38 HA -0.05 0.07 0.60 -0.75 4.62 4.49 1afiA5 PHE 38 HB2 -0.03 0.03 0.17 -0.04 3.15 3.28 1afiA5 PHE 38 HB3 -0.02 0.12 0.01 -0.04 3.06 3.13 1afiA5 PHE 38 HD2 -0.04 0.10 0.14 -0.04 7.28 7.44 1afiA5 PHE 38 HE2 -0.06 -0.02 0.15 -0.04 7.38 7.41 1afiA5 PHE 38 HZ -0.07 -0.23 0.09 -0.04 7.32 7.08 1afiA5 GLU 39 H 0.12 0.07 -0.07 -0.55 8.60 8.17 1afiA5 GLU 39 HA 0.04 0.10 0.36 -0.75 4.29 4.03 1afiA5 GLU 39 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 1afiA5 GLU 39 HB3 0.04 -0.01 0.11 -0.04 1.99 2.10 1afiA5 GLU 39 HG2 0.05 -0.28 -0.11 -0.04 2.34 1.96 1afiA5 GLU 39 HG3 0.03 0.10 -0.18 -0.04 2.34 2.25 1afiA5 LYS 40 H 0.07 0.02 -0.74 -0.55 8.42 7.21 1afiA5 LYS 40 HA 0.03 0.24 0.74 -0.75 4.32 4.57 1afiA5 LYS 40 HB2 0.02 -0.03 -0.26 -0.04 1.87 1.56 1afiA5 LYS 40 HB3 0.02 -0.03 -0.09 -0.04 1.79 1.65 1afiA5 LYS 40 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 1afiA5 LYS 40 HG3 0.02 0.05 0.10 -0.04 1.46 1.58 1afiA5 LYS 40 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.55 1afiA5 LYS 40 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1afiA5 LYS 40 HE2 0.02 0.02 0.06 -0.04 2.99 3.04 1afiA5 LYS 40 HE3 0.01 0.07 0.03 -0.04 2.99 3.07 1afiA5 ARG 41 H 0.11 0.18 -0.09 -0.55 8.46 8.11 1afiA5 ARG 41 HA -0.01 -0.11 0.42 -0.75 4.34 3.88 1afiA5 ARG 41 HB2 0.05 -0.00 -0.45 -0.04 1.90 1.46 1afiA5 ARG 41 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 1afiA5 ARG 41 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 1afiA5 ARG 41 HG3 -0.00 0.09 0.20 -0.04 1.67 1.92 1afiA5 ARG 41 HD2 0.47 -0.20 0.10 -0.04 3.22 3.54 1afiA5 ARG 41 HD3 0.35 0.07 0.20 -0.04 3.22 3.80 1afiA5 GLU 42 H -0.03 0.39 0.03 -0.55 8.60 8.44 1afiA5 GLU 42 HA -0.03 -0.04 0.93 -0.75 4.29 4.40 1afiA5 GLU 42 HB2 -0.00 0.09 0.10 -0.04 2.09 2.23 1afiA5 GLU 42 HB3 -0.00 0.20 -0.23 -0.04 1.99 1.92 1afiA5 GLU 42 HG2 0.01 0.03 -0.14 -0.04 2.34 2.19 1afiA5 GLU 42 HG3 -0.01 -0.12 0.02 -0.04 2.34 2.19 1afiA5 ALA 43 H -0.02 0.33 0.23 -0.55 8.40 8.39 1afiA5 ALA 43 HA -0.03 0.09 1.14 -0.75 4.34 4.78 1afiA5 ALA 43 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.31 1afiA5 VAL 44 H -0.00 0.30 0.11 -0.55 8.24 8.10 1afiA5 VAL 44 HA 0.02 0.16 1.07 -0.75 4.13 4.63 1afiA5 VAL 44 HB 0.01 -0.06 -0.06 -0.04 2.12 1.96 1afiA5 VAL 44 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1afiA5 VAL 44 HG23 0.02 0.04 -0.18 -0.04 0.95 0.78 1afiA5 VAL 45 H 0.06 0.56 0.34 -0.55 8.24 8.65 1afiA5 VAL 45 HA 0.06 0.17 1.12 -0.75 4.13 4.73 1afiA5 VAL 45 HB 0.15 -0.10 -0.05 -0.04 2.12 2.09 1afiA5 VAL 45 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 1afiA5 VAL 45 HG23 0.03 -0.00 -0.38 -0.04 0.95 0.56 1afiA5 THR 46 H 0.10 0.39 0.24 -0.55 8.28 8.46 1afiA5 THR 46 HA -0.05 0.30 1.08 -0.75 4.39 4.98 1afiA5 THR 46 HB 0.02 0.28 0.23 -0.04 4.32 4.81 1afiA5 THR 46 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 1afiA5 PHE 47 H -0.48 0.60 0.28 -0.55 8.34 8.19 1afiA5 PHE 47 HA -0.00 0.06 0.56 -0.75 4.62 4.48 1afiA5 PHE 47 HB2 -0.00 0.00 -0.38 -0.04 3.15 2.72 1afiA5 PHE 47 HB3 -0.00 0.11 -0.48 -0.04 3.06 2.65 1afiA5 PHE 47 HD2 -0.00 0.08 -0.91 -0.04 7.28 6.41 1afiA5 PHE 47 HE2 -0.00 0.04 -0.28 -0.04 7.38 7.10 1afiA5 PHE 47 HZ -0.00 -0.08 -0.08 -0.04 7.32 7.12 1afiA5 ASP 48 H 0.29 0.43 -0.00 -0.55 8.40 8.57 1afiA5 ASP 48 HA 0.02 0.50 1.03 -0.75 4.63 5.42 1afiA5 ASP 48 HB2 0.10 0.01 0.25 -0.04 2.71 3.03 1afiA5 ASP 48 HB3 0.06 0.01 0.17 -0.04 2.70 2.89 1afiA5 ASP 49 H 0.09 0.28 -0.15 -0.55 8.40 8.07 1afiA5 ASP 49 HA 0.36 0.19 0.31 -0.75 4.63 4.75 1afiA5 ASP 49 HB2 0.26 -0.14 0.05 -0.04 2.71 2.84 1afiA5 ASP 49 HB3 0.09 0.13 0.07 -0.04 2.70 2.94 1afiA5 THR 50 H 0.09 0.06 -0.76 -0.55 8.28 7.12 1afiA5 THR 50 HA 0.04 0.09 0.49 -0.75 4.39 4.26 1afiA5 THR 50 HB 0.03 0.00 0.06 -0.04 4.32 4.36 1afiA5 THR 50 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 1afiA5 LYS 51 H 0.07 0.29 -0.10 -0.55 8.42 8.13 1afiA5 LYS 51 HA 0.01 0.23 0.83 -0.75 4.32 4.64 1afiA5 LYS 51 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1afiA5 LYS 51 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1afiA5 LYS 51 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 1afiA5 LYS 51 HG3 0.02 -0.05 -0.29 -0.04 1.46 1.10 1afiA5 LYS 51 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1afiA5 LYS 51 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1afiA5 LYS 51 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1afiA5 LYS 51 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1afiA5 ALA 52 H 0.04 0.25 0.01 -0.55 8.40 8.15 1afiA5 ALA 52 HA -0.11 0.17 0.50 -0.75 4.34 4.15 1afiA5 ALA 52 HB3 -0.19 -0.03 -0.10 -0.04 1.41 1.05 1afiA5 SER 53 H -0.51 0.20 0.07 -0.55 8.46 7.67 1afiA5 SER 53 HA -0.60 0.09 0.29 -0.75 4.49 3.52 1afiA5 SER 53 HB2 -0.02 0.44 0.17 -0.04 3.95 4.49 1afiA5 SER 53 HB3 -0.12 -0.06 -0.31 -0.04 3.93 3.40 1afiA5 VAL 54 H 0.04 0.26 0.07 -0.55 8.24 8.06 1afiA5 VAL 54 HA -0.05 0.05 0.31 -0.75 4.13 3.68 1afiA5 VAL 54 HB 0.15 0.04 0.13 -0.04 2.12 2.40 1afiA5 VAL 54 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 1afiA5 VAL 54 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 1afiA5 GLN 55 H -0.07 0.07 -0.49 -0.55 8.47 7.44 1afiA5 GLN 55 HA -0.03 0.08 0.33 -0.75 4.36 3.98 1afiA5 GLN 55 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 1afiA5 GLN 55 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.88 1afiA5 GLN 55 HG2 -0.03 -0.00 -0.06 -0.04 2.40 2.27 1afiA5 GLN 55 HG3 -0.02 0.03 -0.03 -0.04 2.39 2.33 1afiA5 GLN 55 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.83 1afiA5 GLN 55 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 1afiA5 LYS 56 H -0.14 0.17 -0.15 -0.55 8.42 7.74 1afiA5 LYS 56 HA -0.07 0.12 0.38 -0.75 4.32 3.99 1afiA5 LYS 56 HB2 -0.14 -0.06 0.10 -0.04 1.87 1.73 1afiA5 LYS 56 HB3 -0.17 -0.06 -0.02 -0.04 1.79 1.49 1afiA5 LYS 56 HG2 -0.08 0.09 0.01 -0.04 1.46 1.43 1afiA5 LYS 56 HG3 -0.07 0.05 0.04 -0.04 1.46 1.44 1afiA5 LYS 56 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 1afiA5 LYS 56 HD3 -0.06 -0.11 -0.08 -0.04 1.68 1.38 1afiA5 LYS 56 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1afiA5 LYS 56 HE3 -0.04 0.10 -0.00 -0.04 2.99 3.00 1afiA5 LEU 57 H -0.17 0.35 -0.42 -0.55 8.37 7.59 1afiA5 LEU 57 HA -0.07 0.07 0.42 -0.75 4.35 4.01 1afiA5 LEU 57 HB2 -0.05 0.10 0.17 -0.04 1.64 1.82 1afiA5 LEU 57 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.54 1afiA5 LEU 57 HG -0.38 0.20 -0.29 -0.04 1.64 1.13 1afiA5 LEU 57 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 1afiA5 LEU 57 HD23 -0.15 -0.00 -0.18 -0.04 0.89 0.51 1afiA5 THR 58 H -0.04 0.57 0.03 -0.55 8.28 8.29 1afiA5 THR 58 HA -0.00 0.00 0.38 -0.75 4.39 4.01 1afiA5 THR 58 HB -0.02 0.11 0.08 -0.04 4.32 4.46 1afiA5 THR 58 HG23 0.00 -0.04 -0.24 -0.04 1.22 0.90 1afiA5 LYS 59 H -0.04 0.33 -0.56 -0.55 8.42 7.59 1afiA5 LYS 59 HA -0.02 0.05 0.45 -0.75 4.32 4.05 1afiA5 LYS 59 HB2 -0.04 0.29 0.13 -0.04 1.87 2.21 1afiA5 LYS 59 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1afiA5 LYS 59 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1afiA5 LYS 59 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1afiA5 LYS 59 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 1afiA5 LYS 59 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.59 1afiA5 LYS 59 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1afiA5 LYS 59 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1afiA5 ALA 60 H -0.03 0.34 -0.43 -0.55 8.40 7.72 1afiA5 ALA 60 HA -0.02 0.12 0.44 -0.75 4.34 4.13 1afiA5 ALA 60 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.26 1afiA5 THR 61 H 0.00 0.47 -0.06 -0.55 8.28 8.14 1afiA5 THR 61 HA 0.07 0.05 0.46 -0.75 4.39 4.21 1afiA5 THR 61 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 1afiA5 THR 61 HG23 0.03 0.06 0.08 -0.04 1.22 1.35 1afiA5 ALA 62 H 0.01 0.33 -0.33 -0.55 8.40 7.86 1afiA5 ALA 62 HA 0.02 0.23 0.31 -0.75 4.34 4.14 1afiA5 ALA 62 HB3 -0.00 0.03 0.17 -0.04 1.41 1.56 1afiA5 ASP 63 H -0.02 0.32 -0.61 -0.55 8.40 7.54 1afiA5 ASP 63 HA -0.05 0.08 0.58 -0.75 4.63 4.48 1afiA5 ASP 63 HB2 -0.03 0.22 0.22 -0.04 2.71 3.08 1afiA5 ASP 63 HB3 -0.04 -0.05 0.06 -0.04 2.70 2.63 1afiA5 ALA 64 H -0.05 0.13 -0.57 -0.55 8.40 7.36 1afiA5 ALA 64 HA -0.08 0.08 0.49 -0.75 4.34 4.07 1afiA5 ALA 64 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 1afiA5 GLY 65 H -0.24 0.15 -0.35 -0.55 8.43 7.45 1afiA5 GLY 65 HA2 -0.28 0.04 0.14 -0.51 4.01 3.40 1afiA5 GLY 65 HA3 -0.65 0.13 0.77 -0.51 4.01 3.75 1afiA5 TYR 66 H -0.18 0.30 0.09 -0.55 8.29 7.94 1afiA5 TYR 66 HA -0.00 0.24 0.78 -0.75 4.56 4.82 1afiA5 TYR 66 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.93 1afiA5 TYR 66 HB3 -0.01 -0.10 -0.19 -0.04 2.98 2.63 1afiA5 TYR 66 HD2 -0.02 0.07 -0.06 -0.04 7.15 7.10 1afiA5 TYR 66 HE2 -0.02 -0.04 -0.08 -0.04 6.85 6.67 1afiA5 PRO 67 HA 0.02 0.02 0.44 -0.51 4.44 4.42 1afiA5 PRO 67 HB2 0.03 0.02 0.18 -0.04 2.28 2.47 1afiA5 PRO 67 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1afiA5 PRO 67 HG2 0.05 0.04 0.08 -0.04 2.03 2.15 1afiA5 PRO 67 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 1afiA5 PRO 67 HD2 0.12 0.11 0.10 -0.04 3.68 3.97 1afiA5 PRO 67 HD3 0.03 0.18 -0.03 -0.04 3.65 3.78 1afiA5 SER 68 H 0.04 0.08 0.38 -0.55 8.46 8.40 1afiA5 SER 68 HA 0.03 0.37 1.04 -0.75 4.49 5.18 1afiA5 SER 68 HB2 0.02 -0.08 -0.09 -0.04 3.95 3.76 1afiA5 SER 68 HB3 0.06 0.07 0.00 -0.04 3.93 4.03 1afiA5 SER 69 H 0.01 0.17 0.36 -0.55 8.46 8.46 1afiA5 SER 69 HA 0.01 0.15 0.68 -0.75 4.49 4.58 1afiA5 SER 69 HB2 0.01 0.12 -0.22 -0.04 3.95 3.81 1afiA5 SER 69 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1afiA5 VAL 70 H 0.01 0.27 0.25 -0.55 8.24 8.22 1afiA5 VAL 70 HA 0.01 0.23 1.10 -0.75 4.13 4.72 1afiA5 VAL 70 HB 0.01 0.03 -0.24 -0.04 2.12 1.87 1afiA5 VAL 70 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1afiA5 VAL 70 HG23 0.03 0.04 0.16 -0.04 0.95 1.13 1afiA5 LYS 71 H 0.02 0.51 0.26 -0.55 8.42 8.66 1afiA5 LYS 71 HA 0.01 0.27 0.88 -0.75 4.32 4.73 1afiA5 LYS 71 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1afiA5 LYS 71 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1afiA5 LYS 71 HG2 0.01 -0.13 -0.74 -0.04 1.46 0.56 1afiA5 LYS 71 HG3 0.01 -0.09 -0.41 -0.04 1.46 0.94 1afiA5 LYS 71 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 1afiA5 LYS 71 HD3 0.01 0.04 -0.23 -0.04 1.68 1.46 1afiA5 LYS 71 HE2 0.01 -0.01 -0.30 -0.04 2.99 2.64 1afiA5 LYS 71 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.80 1afiA5 GLN 72 H 0.02 0.07 -0.10 -0.55 8.47 7.92 1afiA5 GLN 72 HA 0.03 0.07 0.27 -0.75 4.36 3.98 1afiA5 GLN 72 HB2 0.05 -0.07 0.11 -0.04 2.15 2.20 1afiA5 GLN 72 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1afiA5 GLN 72 HG2 0.03 0.09 0.07 -0.04 2.40 2.55 1afiA5 GLN 72 HG3 0.07 -0.06 0.03 -0.04 2.39 2.39 1afiA5 GLN 72 HE21 0.03 0.04 0.02 -0.04 6.97 7.01 1afiA5 GLN 72 HE22 0.03 0.03 0.00 -0.04 7.69 7.70