============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 -14.960 1.995 4.380 -99.200 -91.000 HIS 5 0.900 -17.553 0.178 -2.541 -99.200 -91.000 PHE 16 1.000 -11.606 -4.399 -0.381 -99.200 -91.000 TYR 35 0.840 -9.853 3.789 8.899 -99.200 -91.000 HIS 38 0.900 -9.748 9.452 5.159 -99.200 -91.000 HIS 56 0.900 -18.939 -9.064 -0.312 -99.200 -91.000 HIS 58 0.900 -11.192 -14.397 2.306 -99.200 -91.000 PHE 61 1.000 -1.026 -9.297 3.804 -99.200 -91.000 TYR 63 0.840 3.838 -1.908 -2.440 -99.200 -91.000 HIS 104 0.900 19.970 4.004 -4.860 -99.200 -91.000 HIS 109 0.900 26.095 8.077 6.645 -99.200 -91.000 TYR 114 0.840 21.815 9.409 -2.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bshA6 ALA 1 HA 0.03 -0.07 0.18 -0.75 4.34 3.72 1bshA6 ALA 1 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 1bshA6 MET 2 H 0.06 0.16 0.19 -0.55 8.47 8.33 1bshA6 MET 2 HA 0.07 0.14 0.98 -0.75 4.52 4.95 1bshA6 MET 2 HB2 0.04 -0.00 -0.07 -0.04 2.15 2.08 1bshA6 MET 2 HB3 0.06 -0.02 0.10 -0.04 2.03 2.12 1bshA6 MET 2 HG2 0.05 -0.05 -0.00 -0.04 2.63 2.59 1bshA6 MET 2 HG3 0.07 -0.08 0.14 -0.04 2.56 2.64 1bshA6 MET 2 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.07 1bshA6 THR 3 H 0.13 0.08 0.18 -0.55 8.28 8.12 1bshA6 THR 3 HA 0.24 -0.02 0.63 -0.75 4.39 4.49 1bshA6 THR 3 HB 0.11 0.05 0.13 -0.04 4.32 4.56 1bshA6 THR 3 HG23 0.09 -0.01 0.08 -0.04 1.22 1.34 1bshA6 TYR 4 H 0.23 0.43 0.32 -0.55 8.29 8.72 1bshA6 TYR 4 HA 0.08 0.20 0.66 -0.75 4.56 4.74 1bshA6 TYR 4 HB2 0.08 0.04 -0.07 -0.04 3.06 3.07 1bshA6 TYR 4 HB3 0.07 0.03 -0.33 -0.04 2.98 2.70 1bshA6 TYR 4 HD2 0.06 -0.02 -0.23 -0.04 7.15 6.92 1bshA6 TYR 4 HE2 -0.04 0.05 -0.37 -0.04 6.85 6.44 1bshA6 HIS 5 H 0.25 0.36 0.16 -0.55 8.41 8.64 1bshA6 HIS 5 HA -0.20 0.14 0.99 -0.75 4.63 4.80 1bshA6 HIS 5 HB2 -0.02 -0.03 -0.02 -0.04 3.26 3.14 1bshA6 HIS 5 HB3 0.02 0.08 0.16 -0.04 3.20 3.42 1bshA6 HIS 5 HD2 0.03 -0.33 -0.47 -0.04 6.97 6.16 1bshA6 HIS 5 HE1 -0.04 -0.04 -0.18 -0.04 7.75 7.44 1bshA6 LEU 6 H -0.71 0.53 0.20 -0.55 8.37 7.85 1bshA6 LEU 6 HA -0.02 0.24 0.92 -0.75 4.35 4.73 1bshA6 LEU 6 HB2 -0.07 -0.04 -0.07 -0.04 1.64 1.42 1bshA6 LEU 6 HB3 -0.46 -0.04 -0.37 -0.04 1.64 0.74 1bshA6 LEU 6 HG 0.19 0.06 -0.11 -0.04 1.64 1.74 1bshA6 LEU 6 HD13 0.03 -0.01 -0.39 -0.04 0.93 0.53 1bshA6 LEU 6 HD23 -0.76 -0.02 -0.14 -0.04 0.89 -0.06 1bshA6 ASP 7 H 0.04 0.28 0.06 -0.55 8.40 8.24 1bshA6 ASP 7 HA 0.02 0.27 0.92 -0.75 4.63 5.09 1bshA6 ASP 7 HB2 0.41 0.01 -0.16 -0.04 2.71 2.92 1bshA6 ASP 7 HB3 0.12 -0.06 0.24 -0.04 2.70 2.96 1bshA6 VAL 8 H 0.09 0.39 0.23 -0.55 8.24 8.39 1bshA6 VAL 8 HA 0.03 0.18 0.99 -0.75 4.13 4.58 1bshA6 VAL 8 HB 0.01 0.05 -0.00 -0.04 2.12 2.13 1bshA6 VAL 8 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1bshA6 VAL 8 HG23 0.05 0.00 -0.00 -0.04 0.95 0.96 1bshA6 VAL 9 H 0.02 0.47 0.30 -0.55 8.24 8.48 1bshA6 VAL 9 HA 0.02 0.04 0.67 -0.75 4.13 4.10 1bshA6 VAL 9 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 1bshA6 VAL 9 HG13 0.02 -0.03 -0.43 -0.04 0.97 0.49 1bshA6 VAL 9 HG23 0.02 0.05 -0.10 -0.04 0.95 0.87 1bshA6 SER 10 H 0.01 0.34 0.11 -0.55 8.46 8.38 1bshA6 SER 10 HA 0.01 0.11 0.83 -0.75 4.49 4.69 1bshA6 SER 10 HB2 0.01 -0.17 -0.02 -0.04 3.95 3.73 1bshA6 SER 10 HB3 0.01 -0.06 -0.40 -0.04 3.93 3.44 1bshA6 ALA 11 H 0.01 0.14 0.16 -0.55 8.40 8.16 1bshA6 ALA 11 HA 0.01 0.17 0.72 -0.75 4.34 4.48 1bshA6 ALA 11 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1bshA6 GLU 12 H 0.01 0.04 -0.06 -0.55 8.60 8.04 1bshA6 GLU 12 HA 0.00 0.19 0.63 -0.75 4.29 4.36 1bshA6 GLU 12 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1bshA6 GLU 12 HB3 0.00 0.01 0.19 -0.04 1.99 2.15 1bshA6 GLU 12 HG2 0.00 0.18 0.08 -0.04 2.34 2.56 1bshA6 GLU 12 HG3 0.00 -0.07 -0.34 -0.04 2.34 1.89 1bshA6 GLN 13 H 0.01 0.17 -0.26 -0.55 8.47 7.85 1bshA6 GLN 13 HA 0.00 0.05 0.40 -0.75 4.36 4.05 1bshA6 GLN 13 HB2 0.01 0.08 -0.00 -0.04 2.15 2.21 1bshA6 GLN 13 HB3 0.01 0.26 0.20 -0.04 2.02 2.45 1bshA6 GLN 13 HG2 0.01 -0.32 -0.52 -0.04 2.40 1.53 1bshA6 GLN 13 HG3 0.02 -0.04 -0.11 -0.04 2.39 2.22 1bshA6 GLN 13 HE21 0.02 0.02 -0.19 -0.04 6.97 6.78 1bshA6 GLN 13 HE22 0.03 -0.10 -0.03 -0.04 7.69 7.54 1bshA6 GLN 14 H -0.00 0.16 0.11 -0.55 8.47 8.19 1bshA6 GLN 14 HA 0.01 0.08 0.79 -0.75 4.36 4.47 1bshA6 GLN 14 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1bshA6 GLN 14 HB3 -0.02 0.05 -0.02 -0.04 2.02 2.00 1bshA6 GLN 14 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.23 1bshA6 GLN 14 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 1bshA6 GLN 14 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1bshA6 GLN 14 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1bshA6 MET 15 H 0.01 0.26 0.02 -0.55 8.47 8.21 1bshA6 MET 15 HA 0.01 0.18 0.73 -0.75 4.52 4.68 1bshA6 MET 15 HB2 0.05 0.03 0.05 -0.04 2.15 2.24 1bshA6 MET 15 HB3 0.06 -0.04 0.02 -0.04 2.03 2.04 1bshA6 MET 15 HG2 0.02 0.30 -0.59 -0.04 2.63 2.33 1bshA6 MET 15 HG3 0.04 -0.03 -0.23 -0.04 2.56 2.29 1bshA6 MET 15 HE3 0.07 -0.01 -0.12 -0.04 2.10 2.00 1bshA6 PHE 16 H 0.12 0.14 0.13 -0.55 8.34 8.18 1bshA6 PHE 16 HA -0.08 0.18 0.76 -0.75 4.62 4.72 1bshA6 PHE 16 HB2 -0.07 -0.03 -0.00 -0.04 3.15 3.00 1bshA6 PHE 16 HB3 -0.10 -0.11 0.11 -0.04 3.06 2.91 1bshA6 PHE 16 HD2 -0.15 -0.01 -0.24 -0.04 7.28 6.84 1bshA6 PHE 16 HE2 -0.22 0.09 -0.10 -0.04 7.38 7.11 1bshA6 PHE 16 HZ -0.20 0.00 0.13 -0.04 7.32 7.21 1bshA6 SER 17 H -0.60 0.21 0.02 -0.55 8.46 7.55 1bshA6 SER 17 HA -0.13 0.18 0.85 -0.75 4.49 4.63 1bshA6 SER 17 HB2 -0.04 0.01 0.10 -0.04 3.95 3.97 1bshA6 SER 17 HB3 -0.05 0.03 -0.17 -0.04 3.93 3.70 1bshA6 GLY 18 H -0.49 0.48 0.24 -0.55 8.43 8.11 1bshA6 GLY 18 HA2 -0.09 0.05 0.40 -0.51 4.01 3.86 1bshA6 GLY 18 HA3 -0.41 0.02 0.45 -0.51 4.01 3.56 1bshA6 LEU 19 H -0.43 0.09 0.15 -0.55 8.37 7.63 1bshA6 LEU 19 HA -0.04 0.14 0.52 -0.75 4.35 4.22 1bshA6 LEU 19 HB2 -0.30 -0.08 0.13 -0.04 1.64 1.35 1bshA6 LEU 19 HB3 0.03 -0.01 0.21 -0.04 1.64 1.83 1bshA6 LEU 19 HG 0.18 -0.02 0.10 -0.04 1.64 1.85 1bshA6 LEU 19 HD13 0.26 0.01 0.04 -0.04 0.93 1.20 1bshA6 LEU 19 HD23 0.11 0.03 -0.01 -0.04 0.89 0.97 1bshA6 VAL 20 H -0.07 0.45 0.42 -0.55 8.24 8.49 1bshA6 VAL 20 HA 0.05 -0.22 0.53 -0.75 4.13 3.74 1bshA6 VAL 20 HB 0.01 0.10 0.16 -0.04 2.12 2.35 1bshA6 VAL 20 HG13 -0.36 0.26 -0.29 -0.04 0.97 0.53 1bshA6 VAL 20 HG23 -0.50 -0.03 -0.33 -0.04 0.95 0.05 1bshA6 GLU 21 H -0.04 0.33 0.35 -0.55 8.60 8.69 1bshA6 GLU 21 HA 0.15 0.08 1.16 -0.75 4.29 4.93 1bshA6 GLU 21 HB2 0.07 -0.06 0.02 -0.04 2.09 2.08 1bshA6 GLU 21 HB3 0.06 0.07 0.06 -0.04 1.99 2.14 1bshA6 GLU 21 HG2 0.14 -0.04 0.13 -0.04 2.34 2.53 1bshA6 GLU 21 HG3 0.08 0.01 0.03 -0.04 2.34 2.42 1bshA6 LYS 22 H 0.02 0.19 0.32 -0.55 8.42 8.39 1bshA6 LYS 22 HA 0.15 0.23 0.84 -0.75 4.32 4.78 1bshA6 LYS 22 HB2 0.22 0.10 -0.06 -0.04 1.87 2.08 1bshA6 LYS 22 HB3 0.10 -0.10 0.07 -0.04 1.79 1.82 1bshA6 LYS 22 HG2 0.13 0.06 -0.35 -0.04 1.46 1.25 1bshA6 LYS 22 HG3 0.50 0.02 0.05 -0.04 1.46 2.00 1bshA6 LYS 22 HD2 0.15 -0.00 -0.02 -0.04 1.69 1.77 1bshA6 LYS 22 HD3 0.10 -0.05 -0.06 -0.04 1.68 1.63 1bshA6 LYS 22 HE2 0.09 -0.02 -0.05 -0.04 2.99 2.96 1bshA6 LYS 22 HE3 0.26 0.10 -0.05 -0.04 2.99 3.26 1bshA6 ILE 23 H -0.27 0.41 0.25 -0.55 8.25 8.10 1bshA6 ILE 23 HA -0.15 0.30 0.96 -0.75 4.18 4.54 1bshA6 ILE 23 HB -0.23 0.05 0.20 -0.04 1.89 1.88 1bshA6 ILE 23 HG12 -0.35 0.17 0.14 -0.04 1.49 1.40 1bshA6 ILE 23 HG13 -0.31 -0.12 -0.21 -0.04 1.21 0.53 1bshA6 ILE 23 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.40 1bshA6 ILE 23 HD13 -0.20 0.03 -0.17 -0.04 0.88 0.50 1bshA6 GLN 24 H -0.11 0.24 0.10 -0.55 8.47 8.15 1bshA6 GLN 24 HA -0.05 -0.04 0.36 -0.75 4.36 3.87 1bshA6 GLN 24 HB2 0.03 0.07 -0.03 -0.04 2.15 2.18 1bshA6 GLN 24 HB3 0.06 0.27 -0.00 -0.04 2.02 2.30 1bshA6 GLN 24 HG2 -0.01 -0.07 -0.29 -0.04 2.40 1.99 1bshA6 GLN 24 HG3 0.01 -0.03 0.11 -0.04 2.39 2.44 1bshA6 GLN 24 HE21 0.05 0.09 -0.36 -0.04 6.97 6.70 1bshA6 GLN 24 HE22 0.04 0.01 -0.14 -0.04 7.69 7.56 1bshA6 VAL 25 H -0.08 0.16 -0.00 -0.55 8.24 7.77 1bshA6 VAL 25 HA -0.03 0.35 1.14 -0.75 4.13 4.83 1bshA6 VAL 25 HB -0.07 -0.15 -0.04 -0.04 2.12 1.82 1bshA6 VAL 25 HG13 -0.08 0.02 0.14 -0.04 0.97 1.00 1bshA6 VAL 25 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.60 1bshA6 THR 26 H -0.02 0.50 0.23 -0.55 8.28 8.44 1bshA6 THR 26 HA -0.01 0.14 0.85 -0.75 4.39 4.62 1bshA6 THR 26 HB -0.00 -0.05 0.06 -0.04 4.32 4.29 1bshA6 THR 26 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.07 1bshA6 GLY 27 H -0.01 0.23 -0.11 -0.55 8.43 7.99 1bshA6 GLY 27 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.93 1bshA6 GLY 27 HA3 -0.03 0.30 0.22 -0.51 4.01 3.99 1bshA6 SER 28 H -0.02 -0.03 0.00 -0.55 8.46 7.87 1bshA6 SER 28 HA -0.00 0.09 0.36 -0.75 4.49 4.18 1bshA6 SER 28 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 1bshA6 SER 28 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.90 1bshA6 GLU 29 H 0.00 0.04 0.08 -0.55 8.60 8.18 1bshA6 GLU 29 HA 0.01 0.14 0.43 -0.75 4.29 4.11 1bshA6 GLU 29 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 1bshA6 GLU 29 HB3 0.01 -0.14 0.22 -0.04 1.99 2.04 1bshA6 GLU 29 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1bshA6 GLU 29 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 1bshA6 GLY 30 H 0.01 0.03 0.04 -0.55 8.43 7.97 1bshA6 GLY 30 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1bshA6 GLY 30 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 1bshA6 GLU 31 H 0.02 0.10 0.13 -0.55 8.60 8.30 1bshA6 GLU 31 HA 0.00 0.16 0.74 -0.75 4.29 4.44 1bshA6 GLU 31 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1bshA6 GLU 31 HB3 0.01 0.08 0.08 -0.04 1.99 2.12 1bshA6 GLU 31 HG2 0.01 0.07 0.12 -0.04 2.34 2.49 1bshA6 GLU 31 HG3 0.02 -0.06 0.10 -0.04 2.34 2.35 1bshA6 LEU 32 H 0.02 0.30 -0.29 -0.55 8.37 7.85 1bshA6 LEU 32 HA 0.09 0.17 0.84 -0.75 4.35 4.70 1bshA6 LEU 32 HB2 0.07 -0.02 -0.06 -0.04 1.64 1.60 1bshA6 LEU 32 HB3 0.10 0.01 -0.10 -0.04 1.64 1.62 1bshA6 LEU 32 HG 0.06 0.04 -0.28 -0.04 1.64 1.42 1bshA6 LEU 32 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1bshA6 LEU 32 HD23 0.12 0.01 -0.04 -0.04 0.89 0.93 1bshA6 GLY 33 H 0.17 0.13 -0.03 -0.55 8.43 8.16 1bshA6 GLY 33 HA2 -0.16 0.15 0.89 -0.51 4.01 4.38 1bshA6 GLY 33 HA3 -0.25 -0.03 0.15 -0.51 4.01 3.37 1bshA6 ILE 34 H -0.90 0.21 0.01 -0.55 8.25 7.02 1bshA6 ILE 34 HA -0.53 0.11 0.60 -0.75 4.18 3.60 1bshA6 ILE 34 HB -0.16 -0.10 -0.10 -0.04 1.89 1.48 1bshA6 ILE 34 HG12 -0.27 0.01 -0.72 -0.04 1.49 0.47 1bshA6 ILE 34 HG13 -0.10 -0.05 -0.17 -0.04 1.21 0.85 1bshA6 ILE 34 HG23 0.05 0.04 -0.16 -0.04 0.93 0.81 1bshA6 ILE 34 HD13 -0.37 0.05 0.10 -0.04 0.88 0.63 1bshA6 TYR 35 H -0.22 0.16 0.15 -0.55 8.29 7.83 1bshA6 TYR 35 HA -0.49 0.23 0.65 -0.75 4.56 4.20 1bshA6 TYR 35 HB2 -0.16 -0.02 -0.11 -0.04 3.06 2.73 1bshA6 TYR 35 HB3 -0.11 0.13 0.14 -0.04 2.98 3.09 1bshA6 TYR 35 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 1bshA6 TYR 35 HE2 -0.05 0.06 -0.12 -0.04 6.85 6.70 1bshA6 PRO 36 HA -0.28 0.09 0.37 -0.51 4.44 4.11 1bshA6 PRO 36 HB2 0.02 0.16 -0.01 -0.04 2.28 2.41 1bshA6 PRO 36 HB3 0.11 0.12 -0.36 -0.04 2.02 1.86 1bshA6 PRO 36 HG2 0.03 0.19 -0.03 -0.04 2.03 2.18 1bshA6 PRO 36 HG3 0.12 -0.18 -0.01 -0.04 2.03 1.92 1bshA6 PRO 36 HD2 0.05 0.10 0.08 -0.04 3.68 3.87 1bshA6 PRO 36 HD3 0.04 0.24 0.21 -0.04 3.65 4.10 1bshA6 GLY 37 H -0.10 0.13 -0.72 -0.55 8.43 7.19 1bshA6 GLY 37 HA2 -0.01 0.09 0.27 -0.51 4.01 3.85 1bshA6 GLY 37 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1bshA6 HIS 38 H 0.05 0.13 0.12 -0.55 8.41 8.16 1bshA6 HIS 38 HA 0.05 0.02 0.51 -0.75 4.63 4.46 1bshA6 HIS 38 HB2 0.03 -0.28 0.18 -0.04 3.26 3.16 1bshA6 HIS 38 HB3 -0.02 0.08 0.19 -0.04 3.20 3.40 1bshA6 HIS 38 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 1bshA6 HIS 38 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 1bshA6 ALA 39 H -0.42 0.01 0.14 -0.55 8.40 7.59 1bshA6 ALA 39 HA -0.16 0.11 0.32 -0.75 4.34 3.85 1bshA6 ALA 39 HB3 -0.22 -0.01 0.03 -0.04 1.41 1.16 1bshA6 PRO 40 HA -0.06 0.16 0.46 -0.51 4.44 4.48 1bshA6 PRO 40 HB2 -0.03 0.01 0.20 -0.04 2.28 2.41 1bshA6 PRO 40 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1bshA6 PRO 40 HG2 -0.05 0.00 0.10 -0.04 2.03 2.05 1bshA6 PRO 40 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 1bshA6 PRO 40 HD2 -0.10 0.05 0.11 -0.04 3.68 3.71 1bshA6 PRO 40 HD3 -0.09 0.16 0.17 -0.04 3.65 3.85 1bshA6 LEU 41 H -0.10 0.46 0.08 -0.55 8.37 8.25 1bshA6 LEU 41 HA -0.01 0.14 0.77 -0.75 4.35 4.48 1bshA6 LEU 41 HB2 0.04 0.06 -0.02 -0.04 1.64 1.68 1bshA6 LEU 41 HB3 0.09 -0.02 -0.12 -0.04 1.64 1.55 1bshA6 LEU 41 HG 0.07 0.01 -0.04 -0.04 1.64 1.64 1bshA6 LEU 41 HD13 0.02 -0.02 0.06 -0.04 0.93 0.96 1bshA6 LEU 41 HD23 -0.06 0.01 -0.24 -0.04 0.89 0.55 1bshA6 LEU 42 H 0.01 0.09 0.09 -0.55 8.37 8.02 1bshA6 LEU 42 HA 0.03 0.39 0.69 -0.75 4.35 4.70 1bshA6 LEU 42 HB2 0.02 0.01 0.29 -0.04 1.64 1.92 1bshA6 LEU 42 HB3 0.02 0.05 -0.07 -0.04 1.64 1.60 1bshA6 LEU 42 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1bshA6 LEU 42 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1bshA6 LEU 42 HD23 -0.00 -0.04 -0.25 -0.04 0.89 0.56 1bshA6 THR 43 H 0.03 0.06 -0.01 -0.55 8.28 7.80 1bshA6 THR 43 HA 0.01 0.25 1.00 -0.75 4.39 4.90 1bshA6 THR 43 HB 0.01 0.01 0.22 -0.04 4.32 4.52 1bshA6 THR 43 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 1bshA6 ALA 44 H 0.01 0.08 0.21 -0.55 8.40 8.15 1bshA6 ALA 44 HA 0.00 0.35 1.02 -0.75 4.34 4.96 1bshA6 ALA 44 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1bshA6 ILE 45 H -0.01 0.30 0.16 -0.55 8.25 8.16 1bshA6 ILE 45 HA -0.00 0.18 0.71 -0.75 4.18 4.32 1bshA6 ILE 45 HB -0.01 0.07 -0.28 -0.04 1.89 1.62 1bshA6 ILE 45 HG12 -0.05 0.06 -0.08 -0.04 1.49 1.38 1bshA6 ILE 45 HG13 -0.03 0.02 0.05 -0.04 1.21 1.21 1bshA6 ILE 45 HG23 -0.04 0.00 -0.37 -0.04 0.93 0.49 1bshA6 ILE 45 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 1bshA6 LYS 46 H -0.04 0.16 0.01 -0.55 8.42 8.00 1bshA6 LYS 46 HA -0.03 0.10 0.60 -0.75 4.32 4.23 1bshA6 LYS 46 HB2 -0.04 0.05 0.01 -0.04 1.87 1.84 1bshA6 LYS 46 HB3 -0.03 -0.09 -0.26 -0.04 1.79 1.36 1bshA6 LYS 46 HG2 -0.01 0.31 0.02 -0.04 1.46 1.74 1bshA6 LYS 46 HG3 -0.01 -0.11 -0.10 -0.04 1.46 1.20 1bshA6 LYS 46 HD2 -0.03 -0.03 0.09 -0.04 1.69 1.68 1bshA6 LYS 46 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.70 1bshA6 LYS 46 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 1bshA6 LYS 46 HE3 -0.00 -0.21 -0.08 -0.04 2.99 2.66 1bshA6 PRO 47 HA -0.14 -0.07 0.09 -0.51 4.44 3.81 1bshA6 PRO 47 HB2 -0.07 0.10 -0.10 -0.04 2.28 2.16 1bshA6 PRO 47 HB3 -0.07 0.01 -0.57 -0.04 2.02 1.36 1bshA6 PRO 47 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1bshA6 PRO 47 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1bshA6 PRO 47 HD2 -0.03 -0.12 0.23 -0.04 3.68 3.72 1bshA6 PRO 47 HD3 -0.03 0.51 0.37 -0.04 3.65 4.46 1bshA6 GLY 48 H -0.32 0.19 0.14 -0.55 8.43 7.90 1bshA6 GLY 48 HA2 -0.15 0.20 0.46 -0.51 4.01 4.01 1bshA6 GLY 48 HA3 -0.08 0.29 0.74 -0.51 4.01 4.45 1bshA6 MET 49 H -0.01 0.38 0.29 -0.55 8.47 8.58 1bshA6 MET 49 HA 0.14 0.17 0.98 -0.75 4.52 5.05 1bshA6 MET 49 HB2 0.12 0.04 0.12 -0.04 2.15 2.40 1bshA6 MET 49 HB3 0.20 -0.02 -0.02 -0.04 2.03 2.15 1bshA6 MET 49 HG2 0.04 0.00 0.06 -0.04 2.63 2.70 1bshA6 MET 49 HG3 0.02 -0.02 0.18 -0.04 2.56 2.70 1bshA6 MET 49 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.96 1bshA6 ILE 50 H 0.13 0.48 0.09 -0.55 8.25 8.39 1bshA6 ILE 50 HA 0.00 0.45 0.79 -0.75 4.18 4.67 1bshA6 ILE 50 HB -0.04 0.06 -0.32 -0.04 1.89 1.56 1bshA6 ILE 50 HG12 -0.05 0.33 -0.12 -0.04 1.49 1.61 1bshA6 ILE 50 HG13 -0.08 -0.15 -0.37 -0.04 1.21 0.57 1bshA6 ILE 50 HG23 0.02 0.03 -0.22 -0.04 0.93 0.73 1bshA6 ILE 50 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 1bshA6 ARG 51 H 0.00 0.33 0.19 -0.55 8.46 8.43 1bshA6 ARG 51 HA 0.17 0.19 1.02 -0.75 4.34 4.96 1bshA6 ARG 51 HB2 0.03 0.04 0.01 -0.04 1.90 1.94 1bshA6 ARG 51 HB3 0.04 0.03 -0.04 -0.04 1.80 1.78 1bshA6 ARG 51 HG2 0.14 -0.01 0.03 -0.04 1.67 1.80 1bshA6 ARG 51 HG3 0.15 0.01 -0.02 -0.04 1.67 1.77 1bshA6 ARG 51 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.09 1bshA6 ARG 51 HD3 0.02 0.00 -0.05 -0.04 3.22 3.14 1bshA6 ILE 52 H 0.05 0.23 0.27 -0.55 8.25 8.25 1bshA6 ILE 52 HA -0.10 0.30 0.81 -0.75 4.18 4.43 1bshA6 ILE 52 HB -0.15 0.05 -0.43 -0.04 1.89 1.33 1bshA6 ILE 52 HG12 -0.50 -0.09 -0.03 -0.04 1.49 0.83 1bshA6 ILE 52 HG13 -0.30 0.00 0.30 -0.04 1.21 1.17 1bshA6 ILE 52 HG23 -0.12 -0.10 -0.20 -0.04 0.93 0.46 1bshA6 ILE 52 HD13 -0.91 -0.02 -0.11 -0.04 0.88 -0.20 1bshA6 VAL 53 H -0.06 0.24 0.34 -0.55 8.24 8.20 1bshA6 VAL 53 HA 0.03 0.17 0.90 -0.75 4.13 4.48 1bshA6 VAL 53 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1bshA6 VAL 53 HG13 0.04 -0.05 -0.02 -0.04 0.97 0.90 1bshA6 VAL 53 HG23 0.03 0.07 -0.12 -0.04 0.95 0.90 1bshA6 LYS 54 H 0.06 0.17 0.02 -0.55 8.42 8.11 1bshA6 LYS 54 HA 0.08 -0.01 0.33 -0.75 4.32 3.97 1bshA6 LYS 54 HB2 0.06 0.01 -0.15 -0.04 1.87 1.76 1bshA6 LYS 54 HB3 0.05 -0.09 0.63 -0.04 1.79 2.34 1bshA6 LYS 54 HG2 0.07 0.12 -0.08 -0.04 1.46 1.53 1bshA6 LYS 54 HG3 0.09 -0.15 -0.01 -0.04 1.46 1.34 1bshA6 LYS 54 HD2 0.08 0.05 -0.01 -0.04 1.69 1.77 1bshA6 LYS 54 HD3 0.07 -0.04 0.03 -0.04 1.68 1.71 1bshA6 LYS 54 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.95 1bshA6 LYS 54 HE3 0.07 0.07 -0.01 -0.04 2.99 3.08 1bshA6 GLN 55 H 0.08 0.03 0.05 -0.55 8.47 8.09 1bshA6 GLN 55 HA 0.03 0.16 0.04 -0.75 4.36 3.84 1bshA6 GLN 55 HB2 0.51 -0.09 -0.20 -0.04 2.15 2.33 1bshA6 GLN 55 HB3 0.21 0.37 -0.18 -0.04 2.02 2.37 1bshA6 GLN 55 HG2 -0.15 0.01 -0.06 -0.04 2.40 2.16 1bshA6 GLN 55 HG3 -0.41 -0.03 -0.06 -0.04 2.39 1.85 1bshA6 GLN 55 HE21 -0.33 -0.05 -0.08 -0.04 6.97 6.47 1bshA6 GLN 55 HE22 0.02 0.00 -0.12 -0.04 7.69 7.56 1bshA6 HIS 56 H 0.13 -0.02 -0.18 -0.55 8.41 7.79 1bshA6 HIS 56 HA 0.01 -0.04 0.24 -0.75 4.63 4.09 1bshA6 HIS 56 HB2 -0.05 0.29 -0.20 -0.04 3.26 3.25 1bshA6 HIS 56 HB3 -0.04 0.01 0.20 -0.04 3.20 3.33 1bshA6 HIS 56 HD2 0.00 -0.04 0.05 -0.04 6.97 6.93 1bshA6 HIS 56 HE1 -0.04 0.03 0.03 -0.04 7.75 7.73 1bshA6 GLY 57 H 0.13 -0.19 -0.48 -0.55 8.43 7.34 1bshA6 GLY 57 HA2 0.10 -0.16 0.31 -0.51 4.01 3.76 1bshA6 GLY 57 HA3 0.11 0.07 0.45 -0.51 4.01 4.13 1bshA6 HIS 58 H 0.13 -0.07 0.07 -0.55 8.41 7.99 1bshA6 HIS 58 HA 0.03 -0.07 0.38 -0.75 4.63 4.22 1bshA6 HIS 58 HB2 0.04 0.26 -0.66 -0.04 3.26 2.86 1bshA6 HIS 58 HB3 0.03 -0.12 -0.15 -0.04 3.20 2.92 1bshA6 HIS 58 HD2 -0.01 -0.06 -0.09 -0.04 6.97 6.77 1bshA6 HIS 58 HE1 0.00 -0.05 0.05 -0.04 7.75 7.71 1bshA6 GLU 59 H -0.14 0.18 0.16 -0.55 8.60 8.26 1bshA6 GLU 59 HA 0.03 0.15 0.90 -0.75 4.29 4.62 1bshA6 GLU 59 HB2 0.01 0.00 0.14 -0.04 2.09 2.20 1bshA6 GLU 59 HB3 0.03 0.18 0.26 -0.04 1.99 2.43 1bshA6 GLU 59 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1bshA6 GLU 59 HG3 0.02 -0.21 -0.23 -0.04 2.34 1.88 1bshA6 GLU 60 H 0.01 0.30 0.17 -0.55 8.60 8.53 1bshA6 GLU 60 HA -0.22 0.14 0.65 -0.75 4.29 4.11 1bshA6 GLU 60 HB2 -0.29 -0.01 0.04 -0.04 2.09 1.79 1bshA6 GLU 60 HB3 -0.08 0.11 -0.30 -0.04 1.99 1.68 1bshA6 GLU 60 HG2 0.09 0.07 -0.28 -0.04 2.34 2.18 1bshA6 GLU 60 HG3 0.00 -0.08 -0.20 -0.04 2.34 2.02 1bshA6 PHE 61 H -1.17 0.21 0.20 -0.55 8.34 7.03 1bshA6 PHE 61 HA -0.01 0.08 1.10 -0.75 4.62 5.03 1bshA6 PHE 61 HB2 0.02 0.08 0.16 -0.04 3.15 3.37 1bshA6 PHE 61 HB3 0.00 -0.11 0.13 -0.04 3.06 3.04 1bshA6 PHE 61 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.23 1bshA6 PHE 61 HE2 -0.00 0.19 0.09 -0.04 7.38 7.62 1bshA6 PHE 61 HZ -0.00 0.03 -0.04 -0.04 7.32 7.27 1bshA6 ILE 62 H 0.09 0.18 0.01 -0.55 8.25 7.98 1bshA6 ILE 62 HA 0.07 0.11 0.80 -0.75 4.18 4.41 1bshA6 ILE 62 HB 0.04 -0.01 0.01 -0.04 1.89 1.88 1bshA6 ILE 62 HG12 0.03 0.06 -0.26 -0.04 1.49 1.29 1bshA6 ILE 62 HG13 -0.01 0.01 -0.16 -0.04 1.21 1.01 1bshA6 ILE 62 HG23 0.06 0.04 -0.02 -0.04 0.93 0.97 1bshA6 ILE 62 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.72 1bshA6 TYR 63 H 0.12 0.13 -0.06 -0.55 8.29 7.93 1bshA6 TYR 63 HA 0.03 0.06 0.51 -0.75 4.56 4.41 1bshA6 TYR 63 HB2 0.06 0.13 0.06 -0.04 3.06 3.28 1bshA6 TYR 63 HB3 0.04 0.02 -0.49 -0.04 2.98 2.50 1bshA6 TYR 63 HD2 0.02 -0.29 -0.33 -0.04 7.15 6.52 1bshA6 TYR 63 HE2 0.01 -0.18 -0.13 -0.04 6.85 6.51 1bshA6 LEU 64 H -0.44 0.37 0.12 -0.55 8.37 7.86 1bshA6 LEU 64 HA -0.11 0.17 0.86 -0.75 4.35 4.52 1bshA6 LEU 64 HB2 -0.15 0.07 -0.05 -0.04 1.64 1.47 1bshA6 LEU 64 HB3 -0.11 -0.12 -0.05 -0.04 1.64 1.33 1bshA6 LEU 64 HG -0.03 0.06 -0.24 -0.04 1.64 1.39 1bshA6 LEU 64 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 1bshA6 LEU 64 HD23 -0.02 0.05 -0.06 -0.04 0.89 0.82 1bshA6 SER 65 H -0.08 0.13 0.15 -0.55 8.46 8.11 1bshA6 SER 65 HA -0.16 0.27 0.85 -0.75 4.49 4.70 1bshA6 SER 65 HB2 0.05 -0.11 0.02 -0.04 3.95 3.87 1bshA6 SER 65 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1bshA6 GLY 66 H -0.07 -0.04 0.10 -0.55 8.43 7.88 1bshA6 GLY 66 HA2 -0.04 0.09 0.23 -0.51 4.01 3.78 1bshA6 GLY 66 HA3 -0.03 0.21 0.67 -0.51 4.01 4.35 1bshA6 GLY 67 H -0.02 0.26 0.25 -0.55 8.43 8.38 1bshA6 GLY 67 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 1bshA6 GLY 67 HA3 -0.01 0.14 0.84 -0.51 4.01 4.47 1bshA6 ILE 68 H 0.00 0.21 0.20 -0.55 8.25 8.11 1bshA6 ILE 68 HA 0.01 0.34 1.02 -0.75 4.18 4.79 1bshA6 ILE 68 HB 0.01 -0.07 0.05 -0.04 1.89 1.84 1bshA6 ILE 68 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 1bshA6 ILE 68 HG13 0.00 -0.13 0.00 -0.04 1.21 1.04 1bshA6 ILE 68 HG23 0.01 0.08 0.12 -0.04 0.93 1.10 1bshA6 ILE 68 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1bshA6 LEU 69 H 0.02 0.46 0.17 -0.55 8.37 8.46 1bshA6 LEU 69 HA 0.02 -0.07 0.78 -0.75 4.35 4.32 1bshA6 LEU 69 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.58 1bshA6 LEU 69 HB3 0.01 0.01 -0.45 -0.04 1.64 1.16 1bshA6 LEU 69 HG 0.03 -0.06 -0.37 -0.04 1.64 1.20 1bshA6 LEU 69 HD13 0.08 0.02 -0.34 -0.04 0.93 0.65 1bshA6 LEU 69 HD23 0.02 -0.04 -0.62 -0.04 0.89 0.22 1bshA6 GLU 70 H 0.04 0.35 0.28 -0.55 8.60 8.73 1bshA6 GLU 70 HA 0.04 0.21 0.84 -0.75 4.29 4.63 1bshA6 GLU 70 HB2 0.03 -0.01 -0.17 -0.04 2.09 1.91 1bshA6 GLU 70 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 1bshA6 GLU 70 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 1bshA6 GLU 70 HG3 0.03 0.03 0.18 -0.04 2.34 2.54 1bshA6 VAL 71 H 0.06 0.35 0.28 -0.55 8.24 8.38 1bshA6 VAL 71 HA 0.11 0.01 1.00 -0.75 4.13 4.49 1bshA6 VAL 71 HB 0.20 -0.07 0.14 -0.04 2.12 2.34 1bshA6 VAL 71 HG13 0.00 0.03 0.07 -0.04 0.97 1.03 1bshA6 VAL 71 HG23 0.10 0.08 0.11 -0.04 0.95 1.20 1bshA6 GLN 72 H 0.10 0.41 0.44 -0.55 8.47 8.88 1bshA6 GLN 72 HA 0.04 0.17 0.85 -0.75 4.36 4.67 1bshA6 GLN 72 HB2 0.08 -0.10 -0.35 -0.04 2.15 1.75 1bshA6 GLN 72 HB3 0.06 -0.00 -0.16 -0.04 2.02 1.87 1bshA6 GLN 72 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1bshA6 GLN 72 HG3 0.03 0.09 0.04 -0.04 2.39 2.51 1bshA6 GLN 72 HE21 0.02 0.00 -0.14 -0.04 6.97 6.81 1bshA6 GLN 72 HE22 0.03 -0.02 -0.16 -0.04 7.69 7.51 1bshA6 PRO 73 HA 0.03 0.10 0.53 -0.51 4.44 4.59 1bshA6 PRO 73 HB2 0.03 0.04 0.11 -0.04 2.28 2.41 1bshA6 PRO 73 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1bshA6 PRO 73 HG2 0.02 0.03 0.14 -0.04 2.03 2.18 1bshA6 PRO 73 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1bshA6 PRO 73 HD2 0.03 0.09 0.14 -0.04 3.68 3.91 1bshA6 PRO 73 HD3 0.03 0.17 0.20 -0.04 3.65 4.00 1bshA6 GLY 74 H 0.06 0.26 0.24 -0.55 8.43 8.44 1bshA6 GLY 74 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1bshA6 GLY 74 HA3 0.08 0.12 0.60 -0.51 4.01 4.30 1bshA6 ASN 75 H 0.13 0.23 -0.65 -0.55 8.53 7.69 1bshA6 ASN 75 HA 0.33 0.10 0.70 -0.75 4.76 5.15 1bshA6 ASN 75 HB2 0.08 -0.04 -0.24 -0.04 2.88 2.63 1bshA6 ASN 75 HB3 0.11 -0.03 -0.02 -0.04 2.79 2.80 1bshA6 ASN 75 HD21 0.02 -0.03 -0.23 -0.04 7.03 6.75 1bshA6 ASN 75 HD22 0.01 0.01 -0.15 -0.04 7.74 7.57 1bshA6 VAL 76 H 0.38 0.35 0.15 -0.55 8.24 8.57 1bshA6 VAL 76 HA 0.15 0.05 0.84 -0.75 4.13 4.42 1bshA6 VAL 76 HB 0.34 0.03 0.04 -0.04 2.12 2.49 1bshA6 VAL 76 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 1bshA6 VAL 76 HG23 0.17 0.03 0.08 -0.04 0.95 1.18 1bshA6 THR 77 H 0.09 0.68 0.32 -0.55 8.28 8.82 1bshA6 THR 77 HA 0.08 0.09 0.77 -0.75 4.39 4.58 1bshA6 THR 77 HB 0.06 0.01 -0.06 -0.04 4.32 4.28 1bshA6 THR 77 HG23 0.13 0.02 0.06 -0.04 1.22 1.38 1bshA6 VAL 78 H 0.04 0.49 0.30 -0.55 8.24 8.53 1bshA6 VAL 78 HA 0.03 0.06 0.90 -0.75 4.13 4.36 1bshA6 VAL 78 HB 0.01 0.21 0.28 -0.04 2.12 2.58 1bshA6 VAL 78 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1bshA6 VAL 78 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1bshA6 LEU 79 H 0.01 0.32 0.03 -0.55 8.37 8.19 1bshA6 LEU 79 HA 0.01 0.23 1.00 -0.75 4.35 4.85 1bshA6 LEU 79 HB2 0.01 -0.07 0.03 -0.04 1.64 1.57 1bshA6 LEU 79 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1bshA6 LEU 79 HG 0.02 0.11 -0.20 -0.04 1.64 1.53 1bshA6 LEU 79 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.72 1bshA6 LEU 79 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1bshA6 ALA 80 H 0.01 0.34 0.35 -0.55 8.40 8.55 1bshA6 ALA 80 HA -0.00 0.01 0.92 -0.75 4.34 4.51 1bshA6 ALA 80 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 1bshA6 ASP 81 H 0.00 0.22 0.37 -0.55 8.40 8.44 1bshA6 ASP 81 HA 0.01 0.10 1.03 -0.75 4.63 5.01 1bshA6 ASP 81 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1bshA6 ASP 81 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 1bshA6 THR 82 H 0.01 -0.00 0.30 -0.55 8.28 8.04 1bshA6 THR 82 HA 0.03 0.26 0.91 -0.75 4.39 4.84 1bshA6 THR 82 HB 0.03 -0.13 0.14 -0.04 4.32 4.31 1bshA6 THR 82 HG23 0.11 -0.00 -0.04 -0.04 1.22 1.25 1bshA6 ALA 83 H 0.07 0.19 -0.01 -0.55 8.40 8.10 1bshA6 ALA 83 HA 0.10 0.19 0.59 -0.75 4.34 4.46 1bshA6 ALA 83 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.29 1bshA6 ILE 84 H 0.38 0.22 -0.05 -0.55 8.25 8.25 1bshA6 ILE 84 HA 0.04 0.14 0.81 -0.75 4.18 4.41 1bshA6 ILE 84 HB -0.20 0.00 0.11 -0.04 1.89 1.76 1bshA6 ILE 84 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.45 1bshA6 ILE 84 HG13 0.08 -0.13 -0.21 -0.04 1.21 0.90 1bshA6 ILE 84 HG23 -0.23 0.05 0.01 -0.04 0.93 0.72 1bshA6 ILE 84 HD13 0.15 -0.01 -0.03 -0.04 0.88 0.95 1bshA6 ARG 85 H 0.07 0.24 -0.24 -0.55 8.46 7.98 1bshA6 ARG 85 HA 0.13 -0.07 0.14 -0.75 4.34 3.79 1bshA6 ARG 85 HB2 0.04 0.04 0.04 -0.04 1.90 1.97 1bshA6 ARG 85 HB3 0.01 -0.01 -0.14 -0.04 1.80 1.62 1bshA6 ARG 85 HG2 -0.03 -0.05 -0.08 -0.04 1.67 1.47 1bshA6 ARG 85 HG3 0.03 -0.04 0.21 -0.04 1.67 1.83 1bshA6 ARG 85 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 1bshA6 ARG 85 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 1bshA6 GLY 86 H 0.11 0.21 0.09 -0.55 8.43 8.30 1bshA6 GLY 86 HA2 0.07 0.05 0.26 -0.51 4.01 3.88 1bshA6 GLY 86 HA3 0.24 0.11 0.20 -0.51 4.01 4.05 1bshA6 GLN 87 H 0.01 0.08 -0.22 -0.55 8.47 7.79 1bshA6 GLN 87 HA 0.01 0.24 0.83 -0.75 4.36 4.69 1bshA6 GLN 87 HB2 0.01 0.07 0.08 -0.04 2.15 2.26 1bshA6 GLN 87 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 1bshA6 GLN 87 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1bshA6 GLN 87 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.25 1bshA6 GLN 87 HE21 -0.05 -0.04 0.00 -0.04 6.97 6.84 1bshA6 GLN 87 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 1bshA6 ASP 88 H -0.01 0.41 -0.48 -0.55 8.40 7.78 1bshA6 ASP 88 HA -0.00 0.00 0.30 -0.75 4.63 4.18 1bshA6 ASP 88 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1bshA6 ASP 88 HB3 -0.01 -0.12 0.06 -0.04 2.70 2.59 1bshA6 LEU 89 H -0.01 0.05 -0.18 -0.55 8.37 7.68 1bshA6 LEU 89 HA -0.00 0.24 0.74 -0.75 4.35 4.57 1bshA6 LEU 89 HB2 -0.01 -0.15 0.11 -0.04 1.64 1.56 1bshA6 LEU 89 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1bshA6 LEU 89 HG -0.00 -0.00 -0.62 -0.04 1.64 0.97 1bshA6 LEU 89 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1bshA6 LEU 89 HD23 -0.00 0.05 0.09 -0.04 0.89 0.99 1bshA6 ASP 90 H -0.01 0.05 0.10 -0.55 8.40 7.99 1bshA6 ASP 90 HA -0.00 0.10 0.38 -0.75 4.63 4.35 1bshA6 ASP 90 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.66 1bshA6 ASP 90 HB3 -0.01 -0.16 0.18 -0.04 2.70 2.67 1bshA6 GLU 91 H -0.01 -0.16 0.24 -0.55 8.60 8.12 1bshA6 GLU 91 HA -0.01 0.25 0.69 -0.75 4.29 4.47 1bshA6 GLU 91 HB2 0.00 -0.09 0.05 -0.04 2.09 2.01 1bshA6 GLU 91 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 1bshA6 GLU 91 HG2 0.00 0.14 0.03 -0.04 2.34 2.47 1bshA6 GLU 91 HG3 0.00 0.08 -0.44 -0.04 2.34 1.93 1bshA6 ALA 92 H -0.00 0.06 0.25 -0.55 8.40 8.16 1bshA6 ALA 92 HA -0.01 0.23 0.68 -0.75 4.34 4.49 1bshA6 ALA 92 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1bshA6 ARG 93 H -0.01 -0.04 -0.06 -0.55 8.46 7.80 1bshA6 ARG 93 HA -0.01 0.18 0.51 -0.75 4.34 4.27 1bshA6 ARG 93 HB2 -0.01 -0.09 0.12 -0.04 1.90 1.87 1bshA6 ARG 93 HB3 -0.01 0.06 -0.05 -0.04 1.80 1.77 1bshA6 ARG 93 HG2 -0.01 0.03 0.10 -0.04 1.67 1.75 1bshA6 ARG 93 HG3 -0.01 0.02 0.03 -0.04 1.67 1.68 1bshA6 ARG 93 HD2 -0.00 0.05 0.02 -0.04 3.22 3.24 1bshA6 ARG 93 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 1bshA6 ALA 94 H -0.01 0.17 -0.70 -0.55 8.40 7.30 1bshA6 ALA 94 HA -0.03 0.13 0.61 -0.75 4.34 4.30 1bshA6 ALA 94 HB3 -0.04 0.08 -0.02 -0.04 1.41 1.39 1bshA6 MET 95 H -0.01 0.22 -0.36 -0.55 8.47 7.77 1bshA6 MET 95 HA -0.01 0.08 0.41 -0.75 4.52 4.24 1bshA6 MET 95 HB2 -0.01 0.14 0.16 -0.04 2.15 2.40 1bshA6 MET 95 HB3 -0.01 0.00 0.02 -0.04 2.03 2.01 1bshA6 MET 95 HG2 -0.01 -0.01 0.08 -0.04 2.63 2.65 1bshA6 MET 95 HG3 -0.01 0.04 0.05 -0.04 2.56 2.60 1bshA6 MET 95 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1bshA6 GLU 96 H -0.01 0.11 -0.88 -0.55 8.60 7.28 1bshA6 GLU 96 HA -0.00 0.12 0.52 -0.75 4.29 4.18 1bshA6 GLU 96 HB2 -0.01 0.14 0.06 -0.04 2.09 2.24 1bshA6 GLU 96 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1bshA6 GLU 96 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.23 1bshA6 GLU 96 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1bshA6 ALA 97 H -0.01 0.21 -0.14 -0.55 8.40 7.91 1bshA6 ALA 97 HA -0.01 0.05 0.32 -0.75 4.34 3.95 1bshA6 ALA 97 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1bshA6 LYS 98 H -0.01 0.24 -0.14 -0.55 8.42 7.96 1bshA6 LYS 98 HA 0.00 0.01 0.30 -0.75 4.32 3.87 1bshA6 LYS 98 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1bshA6 LYS 98 HB3 -0.00 0.07 -0.10 -0.04 1.79 1.72 1bshA6 LYS 98 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 1bshA6 LYS 98 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 1bshA6 LYS 98 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1bshA6 LYS 98 HD3 0.01 -0.10 0.11 -0.04 1.68 1.66 1bshA6 LYS 98 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1bshA6 LYS 98 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1bshA6 ARG 99 H -0.00 0.18 -0.91 -0.55 8.46 7.18 1bshA6 ARG 99 HA 0.00 -0.00 0.43 -0.75 4.34 4.01 1bshA6 ARG 99 HB2 -0.00 0.13 0.27 -0.04 1.90 2.26 1bshA6 ARG 99 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 1bshA6 ARG 99 HG2 0.00 -0.04 0.07 -0.04 1.67 1.65 1bshA6 ARG 99 HG3 -0.00 0.02 0.07 -0.04 1.67 1.72 1bshA6 ARG 99 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1bshA6 ARG 99 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 1bshA6 LYS 100 H 0.01 0.49 0.09 -0.55 8.42 8.45 1bshA6 LYS 100 HA 0.02 0.04 0.48 -0.75 4.32 4.12 1bshA6 LYS 100 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 1bshA6 LYS 100 HB3 0.02 -0.02 0.08 -0.04 1.79 1.82 1bshA6 LYS 100 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1bshA6 LYS 100 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1bshA6 LYS 100 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1bshA6 LYS 100 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1bshA6 LYS 100 HE2 0.04 0.00 -0.01 -0.04 2.99 2.99 1bshA6 LYS 100 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1bshA6 ALA 101 H 0.02 0.31 -0.96 -0.55 8.40 7.22 1bshA6 ALA 101 HA 0.04 0.09 0.62 -0.75 4.34 4.33 1bshA6 ALA 101 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1bshA6 GLU 102 H 0.02 0.51 0.09 -0.55 8.60 8.68 1bshA6 GLU 102 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1bshA6 GLU 102 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1bshA6 GLU 102 HB3 0.00 0.10 0.15 -0.04 1.99 2.21 1bshA6 GLU 102 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.26 1bshA6 GLU 102 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.09 1bshA6 GLU 103 H 0.02 0.24 -0.32 -0.55 8.60 8.00 1bshA6 GLU 103 HA -0.02 0.10 0.49 -0.75 4.29 4.11 1bshA6 GLU 103 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1bshA6 GLU 103 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 1bshA6 GLU 103 HG2 -0.01 0.01 0.06 -0.04 2.34 2.35 1bshA6 GLU 103 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1bshA6 HIS 104 H 0.10 0.14 -0.73 -0.55 8.41 7.38 1bshA6 HIS 104 HA -0.02 0.09 0.52 -0.75 4.63 4.47 1bshA6 HIS 104 HB2 0.01 0.19 0.17 -0.04 3.26 3.60 1bshA6 HIS 104 HB3 0.02 -0.00 0.24 -0.04 3.20 3.41 1bshA6 HIS 104 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 1bshA6 HIS 104 HE1 0.23 -0.03 -0.09 -0.04 7.75 7.82 1bshA6 ILE 105 H 0.14 0.37 0.05 -0.55 8.25 8.26 1bshA6 ILE 105 HA -0.14 0.05 0.32 -0.75 4.18 3.65 1bshA6 ILE 105 HB 0.02 0.04 0.02 -0.04 1.89 1.93 1bshA6 ILE 105 HG12 0.23 -0.02 0.03 -0.04 1.49 1.68 1bshA6 ILE 105 HG13 0.20 0.06 0.11 -0.04 1.21 1.54 1bshA6 ILE 105 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1bshA6 ILE 105 HD13 0.08 -0.02 0.03 -0.04 0.88 0.93 1bshA6 SER 106 H -0.08 0.07 -1.14 -0.55 8.46 6.76 1bshA6 SER 106 HA -0.15 -0.04 0.43 -0.75 4.49 3.98 1bshA6 SER 106 HB2 -0.07 0.06 0.10 -0.04 3.95 4.00 1bshA6 SER 106 HB3 -0.07 0.05 0.14 -0.04 3.93 4.01 1bshA6 SER 107 H -0.26 0.48 0.01 -0.55 8.46 8.14 1bshA6 SER 107 HA -0.16 -0.12 0.38 -0.75 4.49 3.83 1bshA6 SER 107 HB2 -0.16 -0.13 0.11 -0.04 3.95 3.73 1bshA6 SER 107 HB3 -0.21 0.33 -0.42 -0.04 3.93 3.58 1bshA6 SER 108 H -0.11 0.06 0.08 -0.55 8.46 7.94 1bshA6 SER 108 HA -0.03 -0.11 0.44 -0.75 4.49 4.03 1bshA6 SER 108 HB2 -0.17 0.23 0.12 -0.04 3.95 4.09 1bshA6 SER 108 HB3 0.01 -0.04 0.11 -0.04 3.93 3.96 1bshA6 HIS 109 H 0.06 -0.01 0.07 -0.55 8.41 7.99 1bshA6 HIS 109 HA -0.04 0.21 0.41 -0.75 4.63 4.46 1bshA6 HIS 109 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.32 1bshA6 HIS 109 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.21 1bshA6 HIS 109 HD2 -0.00 0.14 0.06 -0.04 6.97 7.12 1bshA6 HIS 109 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1bshA6 GLY 110 H 0.02 0.14 0.07 -0.55 8.43 8.11 1bshA6 GLY 110 HA2 0.02 -0.02 0.38 -0.51 4.01 3.89 1bshA6 GLY 110 HA3 0.09 0.07 0.80 -0.51 4.01 4.46 1bshA6 ASP 111 H -0.01 0.12 0.17 -0.55 8.40 8.14 1bshA6 ASP 111 HA -0.03 0.19 0.56 -0.75 4.63 4.60 1bshA6 ASP 111 HB2 -0.03 0.01 0.16 -0.04 2.71 2.81 1bshA6 ASP 111 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.74 1bshA6 VAL 112 H 0.02 -0.02 0.11 -0.55 8.24 7.80 1bshA6 VAL 112 HA 0.03 0.29 0.75 -0.75 4.13 4.45 1bshA6 VAL 112 HB 0.01 0.06 0.08 -0.04 2.12 2.23 1bshA6 VAL 112 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 1bshA6 VAL 112 HG23 0.01 0.00 -0.05 -0.04 0.95 0.86 1bshA6 ASP 113 H 0.04 -0.15 -0.02 -0.55 8.40 7.72 1bshA6 ASP 113 HA 0.02 0.15 0.40 -0.75 4.63 4.45 1bshA6 ASP 113 HB2 0.04 0.02 0.17 -0.04 2.71 2.90 1bshA6 ASP 113 HB3 0.08 -0.09 0.26 -0.04 2.70 2.90 1bshA6 TYR 114 H 0.18 0.21 0.07 -0.55 8.29 8.20 1bshA6 TYR 114 HA 0.02 0.08 0.49 -0.75 4.56 4.41 1bshA6 TYR 114 HB2 0.02 0.01 0.15 -0.04 3.06 3.19 1bshA6 TYR 114 HB3 0.03 0.15 -0.01 -0.04 2.98 3.11 1bshA6 TYR 114 HD2 0.01 -0.08 -0.01 -0.04 7.15 7.04 1bshA6 TYR 114 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1bshA6 ALA 115 H 0.15 -0.06 -0.64 -0.55 8.40 7.31 1bshA6 ALA 115 HA 0.15 0.08 0.27 -0.75 4.34 4.09 1bshA6 ALA 115 HB3 0.08 -0.06 -0.23 -0.04 1.41 1.16 1bshA6 GLN 116 H 0.04 0.32 -0.92 -0.55 8.47 7.37 1bshA6 GLN 116 HA 0.02 0.04 0.45 -0.75 4.36 4.12 1bshA6 GLN 116 HB2 -0.01 0.39 0.24 -0.04 2.15 2.73 1bshA6 GLN 116 HB3 -0.02 -0.08 -0.01 -0.04 2.02 1.88 1bshA6 GLN 116 HG2 0.01 -0.01 0.14 -0.04 2.40 2.50 1bshA6 GLN 116 HG3 -0.00 -0.06 0.09 -0.04 2.39 2.38 1bshA6 GLN 116 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 1bshA6 GLN 116 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1bshA6 ALA 117 H -0.04 0.32 -0.13 -0.55 8.40 8.00 1bshA6 ALA 117 HA -0.02 0.05 0.51 -0.75 4.34 4.14 1bshA6 ALA 117 HB3 -0.15 0.02 0.10 -0.04 1.41 1.34 1bshA6 SER 118 H 0.10 0.30 -0.72 -0.55 8.46 7.59 1bshA6 SER 118 HA 0.14 0.04 0.49 -0.75 4.49 4.41 1bshA6 SER 118 HB2 0.09 0.12 0.04 -0.04 3.95 4.16 1bshA6 SER 118 HB3 0.11 -0.06 0.14 -0.04 3.93 4.08 1bshA6 ALA 119 H 0.05 0.36 -0.65 -0.55 8.40 7.61 1bshA6 ALA 119 HA 0.04 0.10 0.66 -0.75 4.34 4.38 1bshA6 ALA 119 HB3 0.02 0.08 0.10 -0.04 1.41 1.57 1bshA6 GLU 120 H 0.03 0.36 -0.21 -0.55 8.60 8.23 1bshA6 GLU 120 HA 0.02 0.14 0.58 -0.75 4.29 4.28 1bshA6 GLU 120 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1bshA6 GLU 120 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 1bshA6 GLU 120 HG2 0.02 0.14 0.15 -0.04 2.34 2.61 1bshA6 GLU 120 HG3 0.03 -0.06 -0.06 -0.04 2.34 2.20 1bshA6 LEU 121 H 0.04 0.17 -0.39 -0.55 8.37 7.64 1bshA6 LEU 121 HA 0.02 0.14 0.62 -0.75 4.35 4.38 1bshA6 LEU 121 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 1bshA6 LEU 121 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 1bshA6 LEU 121 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1bshA6 LEU 121 HD13 0.06 0.01 0.02 -0.04 0.93 0.96 1bshA6 LEU 121 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1bshA6 ALA 122 H 0.04 0.32 -0.06 -0.55 8.40 8.15 1bshA6 ALA 122 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1bshA6 ALA 122 HB3 0.03 0.06 0.09 -0.04 1.41 1.54 1bshA6 LYS 123 H 0.03 0.22 -0.50 -0.55 8.42 7.62 1bshA6 LYS 123 HA 0.03 0.10 0.52 -0.75 4.32 4.21 1bshA6 LYS 123 HB2 -0.00 0.15 0.07 -0.04 1.87 2.04 1bshA6 LYS 123 HB3 0.01 0.08 0.11 -0.04 1.79 1.94 1bshA6 LYS 123 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1bshA6 LYS 123 HG3 0.03 0.04 -0.14 -0.04 1.46 1.35 1bshA6 LYS 123 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1bshA6 LYS 123 HD3 0.01 -0.05 0.06 -0.04 1.68 1.65 1bshA6 LYS 123 HE2 0.01 0.01 0.10 -0.04 2.99 3.07 1bshA6 LYS 123 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1bshA6 ALA 124 H 0.05 0.23 -0.50 -0.55 8.40 7.64 1bshA6 ALA 124 HA 0.23 0.10 0.62 -0.75 4.34 4.53 1bshA6 ALA 124 HB3 0.07 0.06 0.12 -0.04 1.41 1.62 1bshA6 ILE 125 H 0.07 0.34 -0.53 -0.55 8.25 7.58 1bshA6 ILE 125 HA 0.02 0.03 0.54 -0.75 4.18 4.02 1bshA6 ILE 125 HB 0.03 0.14 0.11 -0.04 1.89 2.14 1bshA6 ILE 125 HG12 0.02 0.01 -0.00 -0.04 1.49 1.47 1bshA6 ILE 125 HG13 0.01 -0.07 0.09 -0.04 1.21 1.20 1bshA6 ILE 125 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 1bshA6 ILE 125 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1bshA6 ALA 126 H 0.15 0.31 -0.61 -0.55 8.40 7.70 1bshA6 ALA 126 HA 0.06 0.08 0.48 -0.75 4.34 4.21 1bshA6 ALA 126 HB3 0.18 0.08 -0.00 -0.04 1.41 1.63 1bshA6 GLN 127 H 0.09 0.30 -0.33 -0.55 8.47 7.98 1bshA6 GLN 127 HA -0.44 0.12 0.39 -0.75 4.36 3.68 1bshA6 GLN 127 HB2 -0.58 0.04 0.02 -0.04 2.15 1.58 1bshA6 GLN 127 HB3 -2.18 0.02 0.07 -0.04 2.02 -0.10 1bshA6 GLN 127 HG2 -0.16 0.14 0.15 -0.04 2.40 2.49 1bshA6 GLN 127 HG3 -0.13 -0.28 0.08 -0.04 2.39 2.02 1bshA6 GLN 127 HE21 -0.08 -0.07 0.01 -0.04 6.97 6.78 1bshA6 GLN 127 HE22 -0.09 0.01 0.03 -0.04 7.69 7.60 1bshA6 LEU 128 H -0.07 0.22 -0.42 -0.55 8.37 7.56 1bshA6 LEU 128 HA -0.06 0.10 0.53 -0.75 4.35 4.17 1bshA6 LEU 128 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.61 1bshA6 LEU 128 HB3 -0.02 0.13 0.01 -0.04 1.64 1.72 1bshA6 LEU 128 HG -0.02 -0.02 0.09 -0.04 1.64 1.65 1bshA6 LEU 128 HD13 -0.03 0.01 -0.20 -0.04 0.93 0.68 1bshA6 LEU 128 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1bshA6 ARG 129 H -0.02 0.28 -0.58 -0.55 8.46 7.58 1bshA6 ARG 129 HA -0.03 0.10 0.68 -0.75 4.34 4.34 1bshA6 ARG 129 HB2 0.00 0.08 0.23 -0.04 1.90 2.16 1bshA6 ARG 129 HB3 -0.04 -0.02 0.00 -0.04 1.80 1.70 1bshA6 ARG 129 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.60 1bshA6 ARG 129 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1bshA6 ARG 129 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 1bshA6 ARG 129 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 1bshA6 VAL 130 H -0.01 0.41 -0.05 -0.55 8.24 8.05 1bshA6 VAL 130 HA -0.20 0.11 0.67 -0.75 4.13 3.96 1bshA6 VAL 130 HB 0.48 -0.07 0.14 -0.04 2.12 2.64 1bshA6 VAL 130 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.89 1bshA6 VAL 130 HG23 0.10 0.16 0.12 -0.04 0.95 1.30 1bshA6 ILE 131 H 0.00 0.16 -0.34 -0.55 8.25 7.52 1bshA6 ILE 131 HA 0.08 0.09 0.45 -0.75 4.18 4.05 1bshA6 ILE 131 HB -0.02 0.33 0.28 -0.04 1.89 2.44 1bshA6 ILE 131 HG12 0.01 -0.13 0.08 -0.04 1.49 1.41 1bshA6 ILE 131 HG13 0.00 0.14 0.25 -0.04 1.21 1.55 1bshA6 ILE 131 HG23 -0.02 -0.08 -0.02 -0.04 0.93 0.77 1bshA6 ILE 131 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 1bshA6 GLU 132 H -0.00 0.19 -0.34 -0.55 8.60 7.90 1bshA6 GLU 132 HA 0.01 0.10 0.54 -0.75 4.29 4.19 1bshA6 GLU 132 HB2 -0.02 0.16 0.18 -0.04 2.09 2.37 1bshA6 GLU 132 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.89 1bshA6 GLU 132 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1bshA6 GLU 132 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1bshA6 LEU 133 H -0.01 0.25 -0.23 -0.55 8.37 7.84 1bshA6 LEU 133 HA 0.01 0.13 0.55 -0.75 4.35 4.27 1bshA6 LEU 133 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.69 1bshA6 LEU 133 HB3 -0.07 0.05 0.10 -0.04 1.64 1.67 1bshA6 LEU 133 HG -0.34 0.00 0.03 -0.04 1.64 1.29 1bshA6 LEU 133 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.82 1bshA6 LEU 133 HD23 0.11 -0.01 -0.23 -0.04 0.89 0.71 1bshA6 THR 134 H 0.08 0.20 -0.95 -0.55 8.28 7.06 1bshA6 THR 134 HA 0.16 0.08 0.63 -0.75 4.39 4.50 1bshA6 THR 134 HB 0.06 -0.02 0.05 -0.04 4.32 4.38 1bshA6 THR 134 HG23 0.27 -0.03 0.01 -0.04 1.22 1.42 1bshA6 LYS 135 H 0.04 0.30 -0.35 -0.55 8.42 7.86 1bshA6 LYS 135 HA 0.02 0.08 0.40 -0.75 4.32 4.07 1bshA6 LYS 135 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1bshA6 LYS 135 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 1bshA6 LYS 135 HG2 0.02 0.18 0.05 -0.04 1.46 1.67 1bshA6 LYS 135 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 1bshA6 LYS 135 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1bshA6 LYS 135 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1bshA6 LYS 135 HE2 0.01 0.06 0.17 -0.04 2.99 3.18 1bshA6 LYS 135 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 1bshA6 LYS 136 H 0.04 0.08 -0.82 -0.55 8.42 7.17 1bshA6 LYS 136 HA 0.02 0.20 0.72 -0.75 4.32 4.50 1bshA6 LYS 136 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.80 1bshA6 LYS 136 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1bshA6 LYS 136 HG2 0.02 0.01 -0.18 -0.04 1.46 1.27 1bshA6 LYS 136 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1bshA6 LYS 136 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1bshA6 LYS 136 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1bshA6 LYS 136 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1bshA6 LYS 136 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1bshA6 ALA 137 H 0.05 0.12 -0.03 -0.55 8.40 8.00 1bshA6 ALA 137 HA 0.02 0.00 0.34 -0.75 4.34 3.94 1bshA6 ALA 137 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1bshA6 MET 138 H 0.02 0.08 -0.97 -0.55 8.47 7.05 1bshA6 MET 138 HA 0.01 0.03 0.18 -0.75 4.52 3.99 1bshA6 MET 138 HB2 0.01 0.14 -0.09 -0.04 2.15 2.17 1bshA6 MET 138 HB3 0.01 -0.04 0.02 -0.04 2.03 1.98 1bshA6 MET 138 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.54 1bshA6 MET 138 HG3 0.01 0.05 -0.04 -0.04 2.56 2.54 1bshA6 MET 138 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06