============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 19 1.040 1.396 21.775 19.192 -99.200 -91.000 TRP6 19 1.020 0.298 23.622 20.180 -99.200 -91.000 TYR 20 0.840 7.011 21.340 25.811 -99.200 -91.000 TYR 42 0.840 3.363 10.947 28.294 -99.200 -91.000 TRP 61 1.040 6.983 2.605 30.291 -99.200 -91.000 TRP6 61 1.020 8.867 3.984 30.696 -99.200 -91.000 PHE 82 1.000 -7.363 17.007 11.100 -99.200 -91.000 TYR 99 0.840 -4.567 28.554 14.594 -99.200 -91.000 TYR 102 0.840 -5.809 27.815 23.971 -99.200 -91.000 PHE 105 1.000 -5.380 15.764 21.106 -99.200 -91.000 PHE 136 1.000 -8.087 19.467 29.140 -99.200 -91.000 HIS 146 0.900 -16.452 8.758 35.050 -99.200 -91.000 PHE 151 1.000 1.425 14.378 32.740 -99.200 -91.000 HIS 161 0.900 4.824 14.650 29.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsyA1 LEU 1 HA 0.01 0.00 0.11 -0.75 4.35 3.72 1bsyA1 LEU 1 HB2 0.00 -0.03 0.03 -0.04 1.64 1.61 1bsyA1 LEU 1 HB3 0.00 0.01 0.12 -0.04 1.64 1.72 1bsyA1 LEU 1 HG 0.00 0.03 -0.07 -0.04 1.64 1.56 1bsyA1 LEU 1 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1bsyA1 LEU 1 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 1bsyA1 ILE 2 H 0.00 -0.17 0.10 -0.55 8.25 7.63 1bsyA1 ILE 2 HA -0.00 0.15 0.53 -0.75 4.18 4.10 1bsyA1 ILE 2 HB -0.01 -0.03 -0.12 -0.04 1.89 1.68 1bsyA1 ILE 2 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.35 1bsyA1 ILE 2 HG13 0.00 0.04 -0.41 -0.04 1.21 0.80 1bsyA1 ILE 2 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1bsyA1 ILE 2 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 1bsyA1 VAL 3 H 0.00 -0.01 0.10 -0.55 8.24 7.78 1bsyA1 VAL 3 HA -0.01 0.09 0.56 -0.75 4.13 4.02 1bsyA1 VAL 3 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1bsyA1 VAL 3 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1bsyA1 VAL 3 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1bsyA1 THR 4 H -0.01 0.22 0.15 -0.55 8.28 8.10 1bsyA1 THR 4 HA 0.00 0.13 0.54 -0.75 4.39 4.31 1bsyA1 THR 4 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1bsyA1 THR 4 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 1bsyA1 GLN 5 H 0.01 0.07 -0.33 -0.55 8.47 7.67 1bsyA1 GLN 5 HA 0.01 0.19 0.92 -0.75 4.36 4.73 1bsyA1 GLN 5 HB2 0.01 -0.05 0.02 -0.04 2.15 2.08 1bsyA1 GLN 5 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 1bsyA1 GLN 5 HG2 0.02 0.08 0.09 -0.04 2.40 2.54 1bsyA1 GLN 5 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1bsyA1 GLN 5 HE21 0.04 -0.08 -0.10 -0.04 6.97 6.79 1bsyA1 GLN 5 HE22 0.04 0.14 -0.06 -0.04 7.69 7.77 1bsyA1 THR 6 H 0.02 0.35 0.18 -0.55 8.28 8.28 1bsyA1 THR 6 HA 0.04 0.16 0.63 -0.75 4.39 4.46 1bsyA1 THR 6 HB 0.02 -0.02 -0.09 -0.04 4.32 4.18 1bsyA1 THR 6 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.95 1bsyA1 MET 7 H 0.04 0.34 0.18 -0.55 8.47 8.48 1bsyA1 MET 7 HA 0.03 0.19 1.01 -0.75 4.52 4.99 1bsyA1 MET 7 HB2 0.02 0.05 -0.40 -0.04 2.15 1.78 1bsyA1 MET 7 HB3 0.03 -0.09 -0.13 -0.04 2.03 1.80 1bsyA1 MET 7 HG2 0.01 0.01 0.06 -0.04 2.63 2.67 1bsyA1 MET 7 HG3 -0.01 -0.13 -0.06 -0.04 2.56 2.32 1bsyA1 MET 7 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 1bsyA1 LYS 8 H 0.03 0.18 0.14 -0.55 8.42 8.21 1bsyA1 LYS 8 HA 0.03 0.06 0.69 -0.75 4.32 4.35 1bsyA1 LYS 8 HB2 0.03 0.00 0.16 -0.04 1.87 2.02 1bsyA1 LYS 8 HB3 0.03 0.01 0.01 -0.04 1.79 1.79 1bsyA1 LYS 8 HG2 0.02 0.00 -0.00 -0.04 1.46 1.43 1bsyA1 LYS 8 HG3 0.02 0.06 -0.00 -0.04 1.46 1.49 1bsyA1 LYS 8 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1bsyA1 LYS 8 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1bsyA1 LYS 8 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1bsyA1 LYS 8 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1bsyA1 GLY 9 H 0.03 0.12 0.14 -0.55 8.43 8.19 1bsyA1 GLY 9 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1bsyA1 GLY 9 HA3 0.06 0.07 0.36 -0.51 4.01 3.99 1bsyA1 LEU 10 H 0.07 0.08 -0.12 -0.55 8.37 7.86 1bsyA1 LEU 10 HA 0.23 0.07 0.26 -0.75 4.35 4.16 1bsyA1 LEU 10 HB2 0.10 0.02 -0.10 -0.04 1.64 1.62 1bsyA1 LEU 10 HB3 0.11 0.05 -0.06 -0.04 1.64 1.69 1bsyA1 LEU 10 HG 0.20 -0.11 -0.46 -0.04 1.64 1.22 1bsyA1 LEU 10 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.90 1bsyA1 LEU 10 HD23 0.21 0.08 -0.04 -0.04 0.89 1.10 1bsyA1 ASP 11 H 0.34 0.21 0.03 -0.55 8.40 8.43 1bsyA1 ASP 11 HA 0.05 0.19 0.82 -0.75 4.63 4.93 1bsyA1 ASP 11 HB2 -0.04 0.14 0.02 -0.04 2.71 2.79 1bsyA1 ASP 11 HB3 -0.29 -0.03 0.23 -0.04 2.70 2.56 1bsyA1 ILE 12 H 0.11 0.32 -0.06 -0.55 8.25 8.08 1bsyA1 ILE 12 HA 0.14 0.05 0.23 -0.75 4.18 3.85 1bsyA1 ILE 12 HB 0.07 0.02 -0.04 -0.04 1.89 1.90 1bsyA1 ILE 12 HG12 0.14 0.02 0.05 -0.04 1.49 1.65 1bsyA1 ILE 12 HG13 0.08 -0.07 -0.12 -0.04 1.21 1.05 1bsyA1 ILE 12 HG23 0.26 0.03 -0.06 -0.04 0.93 1.12 1bsyA1 ILE 12 HD13 0.16 0.01 -0.07 -0.04 0.88 0.94 1bsyA1 GLN 13 H 0.02 0.04 -0.48 -0.55 8.47 7.50 1bsyA1 GLN 13 HA 0.01 0.12 0.43 -0.75 4.36 4.18 1bsyA1 GLN 13 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 1bsyA1 GLN 13 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1bsyA1 GLN 13 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.31 1bsyA1 GLN 13 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 1bsyA1 GLN 13 HE21 0.02 0.08 -0.23 -0.04 6.97 6.81 1bsyA1 GLN 13 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.56 1bsyA1 LYS 14 H -0.09 0.40 -0.22 -0.55 8.42 7.96 1bsyA1 LYS 14 HA -0.07 0.13 0.44 -0.75 4.32 4.06 1bsyA1 LYS 14 HB2 -0.86 0.09 0.10 -0.04 1.87 1.16 1bsyA1 LYS 14 HB3 -0.55 -0.02 0.11 -0.04 1.79 1.29 1bsyA1 LYS 14 HG2 -0.21 0.02 -0.00 -0.04 1.46 1.23 1bsyA1 LYS 14 HG3 -0.22 -0.10 -0.02 -0.04 1.46 1.08 1bsyA1 LYS 14 HD2 -0.23 -0.02 0.01 -0.04 1.69 1.41 1bsyA1 LYS 14 HD3 -0.59 -0.00 0.04 -0.04 1.68 1.09 1bsyA1 LYS 14 HE2 -0.76 0.01 -0.00 -0.04 2.99 2.20 1bsyA1 LYS 14 HE3 -0.21 0.00 0.01 -0.04 2.99 2.75 1bsyA1 VAL 15 H 0.14 0.32 -0.45 -0.55 8.24 7.69 1bsyA1 VAL 15 HA 0.47 0.21 0.84 -0.75 4.13 4.90 1bsyA1 VAL 15 HB 0.27 -0.02 0.05 -0.04 2.12 2.38 1bsyA1 VAL 15 HG13 0.32 -0.03 -0.15 -0.04 0.97 1.07 1bsyA1 VAL 15 HG23 0.08 0.02 -0.11 -0.04 0.95 0.89 1bsyA1 ALA 16 H 0.09 0.18 -0.32 -0.55 8.40 7.80 1bsyA1 ALA 16 HA 0.10 0.17 0.53 -0.75 4.34 4.38 1bsyA1 ALA 16 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 1bsyA1 GLY 17 H 0.03 0.52 0.39 -0.55 8.43 8.82 1bsyA1 GLY 17 HA2 -0.07 -0.06 0.35 -0.51 4.01 3.72 1bsyA1 GLY 17 HA3 -0.16 0.22 1.04 -0.51 4.01 4.60 1bsyA1 THR 18 H -0.23 0.10 0.20 -0.55 8.28 7.80 1bsyA1 THR 18 HA -0.14 0.19 0.72 -0.75 4.39 4.41 1bsyA1 THR 18 HB -0.22 -0.02 0.18 -0.04 4.32 4.23 1bsyA1 THR 18 HG23 -0.24 0.03 -0.09 -0.04 1.22 0.87 1bsyA1 TRP 19 H -0.06 0.56 0.23 -0.55 7.97 8.16 1bsyA1 TRP 19 HA -0.03 0.22 0.74 -0.75 4.62 4.80 1bsyA1 TRP 19 HB2 -0.06 -0.06 -0.30 -0.04 3.23 2.77 1bsyA1 TRP 19 HB3 0.01 -0.10 -0.24 -0.04 3.23 2.86 1bsyA1 TRP 19 HD1 -0.05 -0.06 -0.27 -0.04 7.22 6.79 1bsyA1 TRP 19 HE1 -0.02 0.49 -0.14 -0.04 10.20 10.49 1bsyA1 TRP 19 HE3 0.07 -0.03 -0.56 -0.04 7.59 7.03 1bsyA1 TRP 19 HZ2 0.02 0.00 -0.12 -0.04 7.44 7.30 1bsyA1 TRP 19 HZ3 0.06 -0.02 -0.43 -0.04 7.13 6.70 1bsyA1 TRP 19 HH2 -0.04 -0.14 -0.46 -0.04 7.19 6.50 1bsyA1 TYR 20 H 0.49 0.50 0.27 -0.55 8.29 9.00 1bsyA1 TYR 20 HA 0.19 0.28 0.95 -0.75 4.56 5.22 1bsyA1 TYR 20 HB2 0.15 -0.01 0.04 -0.04 3.06 3.21 1bsyA1 TYR 20 HB3 0.11 -0.02 -0.11 -0.04 2.98 2.91 1bsyA1 TYR 20 HD2 0.04 0.10 -0.30 -0.04 7.15 6.96 1bsyA1 TYR 20 HE2 -0.01 0.12 -0.06 -0.04 6.85 6.86 1bsyA1 SER 21 H 0.30 0.25 0.14 -0.55 8.46 8.60 1bsyA1 SER 21 HA 0.14 0.09 0.66 -0.75 4.49 4.63 1bsyA1 SER 21 HB2 0.15 0.02 0.23 -0.04 3.95 4.31 1bsyA1 SER 21 HB3 0.08 0.07 0.06 -0.04 3.93 4.10 1bsyA1 LEU 22 H 0.15 0.51 0.46 -0.55 8.37 8.94 1bsyA1 LEU 22 HA 0.25 0.06 0.49 -0.75 4.35 4.39 1bsyA1 LEU 22 HB2 0.14 0.02 0.10 -0.04 1.64 1.85 1bsyA1 LEU 22 HB3 0.07 0.06 0.16 -0.04 1.64 1.88 1bsyA1 LEU 22 HG 0.07 -0.02 -0.18 -0.04 1.64 1.47 1bsyA1 LEU 22 HD13 0.10 -0.01 0.09 -0.04 0.93 1.07 1bsyA1 LEU 22 HD23 0.06 -0.01 0.05 -0.04 0.89 0.95 1bsyA1 ALA 23 H -0.01 0.28 0.25 -0.55 8.40 8.37 1bsyA1 ALA 23 HA 0.15 0.28 0.86 -0.75 4.34 4.88 1bsyA1 ALA 23 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1bsyA1 MET 24 H 0.13 0.68 0.39 -0.55 8.47 9.12 1bsyA1 MET 24 HA 0.06 0.27 1.04 -0.75 4.52 5.13 1bsyA1 MET 24 HB2 0.13 -0.08 0.02 -0.04 2.15 2.17 1bsyA1 MET 24 HB3 0.05 0.03 -0.01 -0.04 2.03 2.05 1bsyA1 MET 24 HG2 -0.00 0.04 0.02 -0.04 2.63 2.65 1bsyA1 MET 24 HG3 0.20 -0.07 -0.37 -0.04 2.56 2.28 1bsyA1 MET 24 HE3 -0.41 0.01 -0.11 -0.04 2.10 1.55 1bsyA1 ALA 25 H 0.07 0.59 0.40 -0.55 8.40 8.92 1bsyA1 ALA 25 HA 0.02 0.26 0.89 -0.75 4.34 4.76 1bsyA1 ALA 25 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.31 1bsyA1 ALA 26 H -0.01 0.44 0.35 -0.55 8.40 8.63 1bsyA1 ALA 26 HA -0.03 0.29 0.89 -0.75 4.34 4.74 1bsyA1 ALA 26 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1bsyA1 SER 27 H -0.02 0.53 0.23 -0.55 8.46 8.65 1bsyA1 SER 27 HA -0.13 0.11 0.80 -0.75 4.49 4.52 1bsyA1 SER 27 HB2 -0.02 0.06 0.23 -0.04 3.95 4.19 1bsyA1 SER 27 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.77 1bsyA1 ASP 28 H 0.02 0.13 -0.15 -0.55 8.40 7.85 1bsyA1 ASP 28 HA 0.09 0.23 0.94 -0.75 4.63 5.14 1bsyA1 ASP 28 HB2 0.04 0.12 -0.10 -0.04 2.71 2.73 1bsyA1 ASP 28 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.59 1bsyA1 ILE 29 H 0.04 0.26 0.10 -0.55 8.25 8.10 1bsyA1 ILE 29 HA 0.03 0.10 0.30 -0.75 4.18 3.85 1bsyA1 ILE 29 HB 0.01 -0.03 0.13 -0.04 1.89 1.95 1bsyA1 ILE 29 HG12 0.03 0.15 -0.00 -0.04 1.49 1.63 1bsyA1 ILE 29 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 1bsyA1 ILE 29 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 1bsyA1 ILE 29 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 1bsyA1 SER 30 H 0.02 0.11 -0.19 -0.55 8.46 7.84 1bsyA1 SER 30 HA 0.01 0.06 0.28 -0.75 4.49 4.09 1bsyA1 SER 30 HB2 0.01 0.05 0.10 -0.04 3.95 4.08 1bsyA1 SER 30 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1bsyA1 LEU 31 H 0.02 0.37 -0.59 -0.55 8.37 7.62 1bsyA1 LEU 31 HA 0.01 0.13 0.73 -0.75 4.35 4.47 1bsyA1 LEU 31 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 1bsyA1 LEU 31 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1bsyA1 LEU 31 HG 0.02 -0.11 -0.09 -0.04 1.64 1.41 1bsyA1 LEU 31 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 1bsyA1 LEU 31 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1bsyA1 LEU 32 H 0.01 0.23 -0.01 -0.55 8.37 8.06 1bsyA1 LEU 32 HA 0.01 0.24 0.71 -0.75 4.35 4.57 1bsyA1 LEU 32 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 1bsyA1 LEU 32 HB3 0.03 0.03 -0.05 -0.04 1.64 1.60 1bsyA1 LEU 32 HG 0.00 -0.07 -0.31 -0.04 1.64 1.22 1bsyA1 LEU 32 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.62 1bsyA1 LEU 32 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.70 1bsyA1 ASP 33 H 0.01 0.18 0.01 -0.55 8.40 8.06 1bsyA1 ASP 33 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 1bsyA1 ASP 33 HB2 0.01 -0.00 0.04 -0.04 2.71 2.72 1bsyA1 ASP 33 HB3 0.01 -0.09 0.06 -0.04 2.70 2.63 1bsyA1 ALA 34 H 0.02 0.02 -0.07 -0.55 8.40 7.81 1bsyA1 ALA 34 HA -0.01 0.26 0.86 -0.75 4.34 4.71 1bsyA1 ALA 34 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 1bsyA1 GLN 35 H -0.08 0.12 0.15 -0.55 8.47 8.11 1bsyA1 GLN 35 HA 0.02 0.19 0.36 -0.75 4.36 4.18 1bsyA1 GLN 35 HB2 -0.28 0.01 0.12 -0.04 2.15 1.97 1bsyA1 GLN 35 HB3 -0.49 -0.05 0.04 -0.04 2.02 1.47 1bsyA1 GLN 35 HG2 -1.08 -0.03 -0.05 -0.04 2.40 1.20 1bsyA1 GLN 35 HG3 -0.22 -0.05 -0.03 -0.04 2.39 2.04 1bsyA1 GLN 35 HE21 0.12 0.08 -0.02 -0.04 6.97 7.11 1bsyA1 GLN 35 HE22 -0.06 -0.12 0.00 -0.04 7.69 7.47 1bsyA1 SER 36 H 0.02 -0.07 -0.18 -0.55 8.46 7.68 1bsyA1 SER 36 HA 0.25 0.41 0.68 -0.75 4.49 5.06 1bsyA1 SER 36 HB2 0.14 0.03 0.07 -0.04 3.95 4.15 1bsyA1 SER 36 HB3 0.32 0.04 -0.01 -0.04 3.93 4.24 1bsyA1 ALA 37 H 0.05 0.22 -0.72 -0.55 8.40 7.41 1bsyA1 ALA 37 HA 0.04 0.00 0.34 -0.75 4.34 3.97 1bsyA1 ALA 37 HB3 0.02 -0.05 -0.28 -0.04 1.41 1.06 1bsyA1 PRO 38 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1bsyA1 PRO 38 HB2 0.02 -0.00 0.00 -0.04 2.28 2.25 1bsyA1 PRO 38 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1bsyA1 PRO 38 HG2 0.02 -0.03 0.18 -0.04 2.03 2.15 1bsyA1 PRO 38 HG3 0.02 -0.00 0.11 -0.04 2.03 2.12 1bsyA1 PRO 38 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1bsyA1 PRO 38 HD3 0.03 0.10 0.23 -0.04 3.65 3.97 1bsyA1 LEU 39 H 0.01 0.27 -0.10 -0.55 8.37 8.00 1bsyA1 LEU 39 HA -0.01 0.21 0.97 -0.75 4.35 4.77 1bsyA1 LEU 39 HB2 0.00 -0.02 0.05 -0.04 1.64 1.62 1bsyA1 LEU 39 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 1bsyA1 LEU 39 HG 0.01 0.07 -0.11 -0.04 1.64 1.57 1bsyA1 LEU 39 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1bsyA1 LEU 39 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1bsyA1 ARG 40 H -0.01 0.61 -0.43 -0.55 8.46 8.07 1bsyA1 ARG 40 HA -0.13 0.05 0.68 -0.75 4.34 4.18 1bsyA1 ARG 40 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.83 1bsyA1 ARG 40 HB3 0.01 0.18 0.14 -0.04 1.80 2.09 1bsyA1 ARG 40 HG2 0.07 -0.03 0.05 -0.04 1.67 1.72 1bsyA1 ARG 40 HG3 -0.16 -0.06 -0.07 -0.04 1.67 1.34 1bsyA1 ARG 40 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.08 1bsyA1 ARG 40 HD3 0.05 0.17 -0.04 -0.04 3.22 3.36 1bsyA1 VAL 41 H -0.21 0.30 -0.14 -0.55 8.24 7.64 1bsyA1 VAL 41 HA -0.18 0.26 0.96 -0.75 4.13 4.41 1bsyA1 VAL 41 HB -0.03 -0.05 -0.06 -0.04 2.12 1.94 1bsyA1 VAL 41 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.65 1bsyA1 VAL 41 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1bsyA1 TYR 42 H 0.05 0.69 0.34 -0.55 8.29 8.83 1bsyA1 TYR 42 HA -0.11 0.17 0.98 -0.75 4.56 4.85 1bsyA1 TYR 42 HB2 -0.09 -0.12 0.10 -0.04 3.06 2.91 1bsyA1 TYR 42 HB3 -0.21 0.06 0.00 -0.04 2.98 2.79 1bsyA1 TYR 42 HD2 -0.67 0.03 -0.13 -0.04 7.15 6.33 1bsyA1 TYR 42 HE2 -0.49 0.01 -0.14 -0.04 6.85 6.18 1bsyA1 VAL 43 H 0.08 0.13 0.12 -0.55 8.24 8.02 1bsyA1 VAL 43 HA 0.04 0.06 0.67 -0.75 4.13 4.14 1bsyA1 VAL 43 HB 0.09 -0.04 -0.04 -0.04 2.12 2.08 1bsyA1 VAL 43 HG13 0.02 0.03 -0.32 -0.04 0.97 0.66 1bsyA1 VAL 43 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1bsyA1 GLU 44 H 0.03 0.62 0.52 -0.55 8.60 9.23 1bsyA1 GLU 44 HA -0.02 0.21 0.94 -0.75 4.29 4.67 1bsyA1 GLU 44 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 1bsyA1 GLU 44 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.88 1bsyA1 GLU 44 HG2 0.05 -0.00 -0.18 -0.04 2.34 2.17 1bsyA1 GLU 44 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.15 1bsyA1 GLU 45 H 0.03 0.43 0.40 -0.55 8.60 8.91 1bsyA1 GLU 45 HA 0.08 0.34 0.92 -0.75 4.29 4.87 1bsyA1 GLU 45 HB2 -0.01 -0.08 -0.25 -0.04 2.09 1.71 1bsyA1 GLU 45 HB3 0.01 -0.08 -0.07 -0.04 1.99 1.81 1bsyA1 GLU 45 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 1bsyA1 GLU 45 HG3 -0.03 0.03 -0.24 -0.04 2.34 2.05 1bsyA1 LEU 46 H 0.18 0.72 0.31 -0.55 8.37 9.04 1bsyA1 LEU 46 HA -0.01 0.13 0.97 -0.75 4.35 4.70 1bsyA1 LEU 46 HB2 0.33 0.22 0.14 -0.04 1.64 2.29 1bsyA1 LEU 46 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1bsyA1 LEU 46 HG -0.02 -0.05 -0.23 -0.04 1.64 1.30 1bsyA1 LEU 46 HD13 -0.33 0.01 -0.13 -0.04 0.93 0.43 1bsyA1 LEU 46 HD23 -0.21 -0.00 -0.08 -0.04 0.89 0.55 1bsyA1 LYS 47 H -0.02 0.81 0.19 -0.55 8.42 8.85 1bsyA1 LYS 47 HA 0.01 0.23 1.03 -0.75 4.32 4.83 1bsyA1 LYS 47 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.87 1bsyA1 LYS 47 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 1bsyA1 LYS 47 HG2 0.00 0.07 -0.51 -0.04 1.46 0.99 1bsyA1 LYS 47 HG3 -0.00 0.02 -0.26 -0.04 1.46 1.18 1bsyA1 LYS 47 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1bsyA1 LYS 47 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1bsyA1 LYS 47 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1bsyA1 LYS 47 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.84 1bsyA1 PRO 48 HA -0.01 0.12 0.79 -0.51 4.44 4.84 1bsyA1 PRO 48 HB2 0.03 0.01 -0.12 -0.04 2.28 2.16 1bsyA1 PRO 48 HB3 0.02 0.03 -0.05 -0.04 2.02 1.98 1bsyA1 PRO 48 HG2 0.01 -0.04 0.14 -0.04 2.03 2.10 1bsyA1 PRO 48 HG3 0.03 0.20 0.06 -0.04 2.03 2.28 1bsyA1 PRO 48 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 1bsyA1 PRO 48 HD3 0.02 0.17 -0.15 -0.04 3.65 3.65 1bsyA1 THR 49 H 0.01 0.19 0.02 -0.55 8.28 7.95 1bsyA1 THR 49 HA 0.01 0.19 0.54 -0.75 4.39 4.37 1bsyA1 THR 49 HB 0.01 0.05 0.10 -0.04 4.32 4.43 1bsyA1 THR 49 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1bsyA1 PRO 50 HA 0.01 0.14 0.40 -0.51 4.44 4.48 1bsyA1 PRO 50 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1bsyA1 PRO 50 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 1bsyA1 PRO 50 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 1bsyA1 PRO 50 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1bsyA1 PRO 50 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1bsyA1 PRO 50 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 1bsyA1 GLU 51 H 0.01 0.02 -0.36 -0.55 8.60 7.73 1bsyA1 GLU 51 HA 0.01 0.11 0.42 -0.75 4.29 4.08 1bsyA1 GLU 51 HB2 0.02 -0.10 0.02 -0.04 2.09 1.98 1bsyA1 GLU 51 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 1bsyA1 GLU 51 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1bsyA1 GLU 51 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1bsyA1 GLY 52 H 0.03 0.42 -0.35 -0.55 8.43 7.98 1bsyA1 GLY 52 HA2 0.06 0.05 0.25 -0.51 4.01 3.85 1bsyA1 GLY 52 HA3 0.04 0.17 0.78 -0.51 4.01 4.49 1bsyA1 ASP 53 H 0.05 -0.10 -0.09 -0.55 8.40 7.72 1bsyA1 ASP 53 HA 0.16 0.09 0.61 -0.75 4.63 4.73 1bsyA1 ASP 53 HB2 0.03 -0.08 -0.01 -0.04 2.71 2.60 1bsyA1 ASP 53 HB3 0.05 0.07 0.02 -0.04 2.70 2.80 1bsyA1 LEU 54 H 0.02 0.57 0.18 -0.55 8.37 8.59 1bsyA1 LEU 54 HA -0.06 0.12 0.85 -0.75 4.35 4.51 1bsyA1 LEU 54 HB2 -0.32 0.08 -0.24 -0.04 1.64 1.12 1bsyA1 LEU 54 HB3 -0.39 -0.02 0.08 -0.04 1.64 1.27 1bsyA1 LEU 54 HG -0.24 -0.02 -0.37 -0.04 1.64 0.96 1bsyA1 LEU 54 HD13 -0.13 0.00 -0.27 -0.04 0.93 0.49 1bsyA1 LEU 54 HD23 -0.64 -0.00 -0.16 -0.04 0.89 0.04 1bsyA1 GLU 55 H -0.04 0.79 0.27 -0.55 8.60 9.07 1bsyA1 GLU 55 HA -0.04 0.05 0.81 -0.75 4.29 4.35 1bsyA1 GLU 55 HB2 -0.02 0.10 0.23 -0.04 2.09 2.36 1bsyA1 GLU 55 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.91 1bsyA1 GLU 55 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1bsyA1 GLU 55 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.21 1bsyA1 ILE 56 H -0.06 0.95 0.44 -0.55 8.25 9.04 1bsyA1 ILE 56 HA -0.08 0.19 0.99 -0.75 4.18 4.53 1bsyA1 ILE 56 HB -0.08 -0.12 0.08 -0.04 1.89 1.74 1bsyA1 ILE 56 HG12 -0.22 0.02 -0.22 -0.04 1.49 1.04 1bsyA1 ILE 56 HG13 -0.13 0.07 -0.15 -0.04 1.21 0.95 1bsyA1 ILE 56 HG23 -0.13 0.00 -0.16 -0.04 0.93 0.60 1bsyA1 ILE 56 HD13 -0.17 -0.02 -0.17 -0.04 0.88 0.47 1bsyA1 LEU 57 H -0.02 0.73 0.34 -0.55 8.37 8.87 1bsyA1 LEU 57 HA -0.01 0.21 1.10 -0.75 4.35 4.90 1bsyA1 LEU 57 HB2 -0.00 0.06 0.24 -0.04 1.64 1.89 1bsyA1 LEU 57 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.70 1bsyA1 LEU 57 HG -0.01 -0.02 -0.15 -0.04 1.64 1.41 1bsyA1 LEU 57 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1bsyA1 LEU 57 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1bsyA1 LEU 58 H 0.00 0.44 0.24 -0.55 8.37 8.51 1bsyA1 LEU 58 HA 0.04 0.14 1.04 -0.75 4.35 4.81 1bsyA1 LEU 58 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 1bsyA1 LEU 58 HB3 0.00 -0.08 -0.21 -0.04 1.64 1.32 1bsyA1 LEU 58 HG -0.00 0.02 -0.20 -0.04 1.64 1.41 1bsyA1 LEU 58 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1bsyA1 LEU 58 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 1bsyA1 GLN 59 H 0.10 0.54 0.41 -0.55 8.47 8.98 1bsyA1 GLN 59 HA 0.07 0.23 1.01 -0.75 4.36 4.92 1bsyA1 GLN 59 HB2 0.18 -0.06 0.10 -0.04 2.15 2.34 1bsyA1 GLN 59 HB3 0.11 -0.01 0.02 -0.04 2.02 2.11 1bsyA1 GLN 59 HG2 0.05 0.05 -0.11 -0.04 2.40 2.35 1bsyA1 GLN 59 HG3 0.07 -0.01 -0.31 -0.04 2.39 2.10 1bsyA1 GLN 59 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1bsyA1 GLN 59 HE22 0.03 0.03 -0.05 -0.04 7.69 7.65 1bsyA1 LYS 60 H 0.10 0.67 0.31 -0.55 8.42 8.95 1bsyA1 LYS 60 HA 0.24 0.23 0.69 -0.75 4.32 4.73 1bsyA1 LYS 60 HB2 0.06 -0.00 -0.18 -0.04 1.87 1.71 1bsyA1 LYS 60 HB3 0.06 -0.12 -0.12 -0.04 1.79 1.57 1bsyA1 LYS 60 HG2 0.13 0.02 -0.39 -0.04 1.46 1.17 1bsyA1 LYS 60 HG3 0.09 0.32 0.02 -0.04 1.46 1.85 1bsyA1 LYS 60 HD2 0.03 0.02 -0.12 -0.04 1.69 1.58 1bsyA1 LYS 60 HD3 0.04 -0.18 -0.15 -0.04 1.68 1.35 1bsyA1 LYS 60 HE2 0.07 -0.01 -0.14 -0.04 2.99 2.87 1bsyA1 LYS 60 HE3 0.06 0.21 -0.19 -0.04 2.99 3.04 1bsyA1 TRP 61 H 0.35 0.49 0.13 -0.55 7.97 8.39 1bsyA1 TRP 61 HA 0.04 0.07 0.77 -0.75 4.62 4.76 1bsyA1 TRP 61 HB2 0.09 0.04 0.01 -0.04 3.23 3.33 1bsyA1 TRP 61 HB3 0.06 0.16 -0.06 -0.04 3.23 3.35 1bsyA1 TRP 61 HD1 0.03 0.08 -0.29 -0.04 7.22 7.00 1bsyA1 TRP 61 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 1bsyA1 TRP 61 HE3 0.03 0.03 -0.23 -0.04 7.59 7.37 1bsyA1 TRP 61 HZ2 0.02 0.03 -0.15 -0.04 7.44 7.30 1bsyA1 TRP 61 HZ3 -0.00 -0.01 -0.17 -0.04 7.13 6.91 1bsyA1 TRP 61 HH2 0.01 0.00 -0.13 -0.04 7.19 7.03 1bsyA1 GLU 62 H -0.11 0.12 0.14 -0.55 8.60 8.20 1bsyA1 GLU 62 HA 0.05 0.27 0.82 -0.75 4.29 4.68 1bsyA1 GLU 62 HB2 -0.06 -0.10 0.15 -0.04 2.09 2.03 1bsyA1 GLU 62 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.87 1bsyA1 GLU 62 HG2 0.02 0.10 -0.05 -0.04 2.34 2.37 1bsyA1 GLU 62 HG3 0.01 0.01 -0.15 -0.04 2.34 2.17 1bsyA1 ASN 63 H -0.23 -0.01 0.12 -0.55 8.53 7.86 1bsyA1 ASN 63 HA -0.05 0.24 0.73 -0.75 4.76 4.92 1bsyA1 ASN 63 HB2 -0.19 -0.07 0.20 -0.04 2.88 2.79 1bsyA1 ASN 63 HB3 -0.12 0.02 0.11 -0.04 2.79 2.76 1bsyA1 ASN 63 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 1bsyA1 ASN 63 HD22 -0.08 -0.02 0.00 -0.04 7.74 7.60 1bsyA1 ASP 64 H -0.33 0.10 0.07 -0.55 8.40 7.70 1bsyA1 ASP 64 HA -0.04 0.18 0.48 -0.75 4.63 4.49 1bsyA1 ASP 64 HB2 0.00 -0.00 -0.19 -0.04 2.71 2.48 1bsyA1 ASP 64 HB3 -0.04 -0.02 0.12 -0.04 2.70 2.72 1bsyA1 GLU 65 H -0.99 0.19 0.13 -0.55 8.60 7.38 1bsyA1 GLU 65 HA -0.69 0.19 0.66 -0.75 4.29 3.70 1bsyA1 GLU 65 HB2 -0.26 0.08 -0.02 -0.04 2.09 1.86 1bsyA1 GLU 65 HB3 -0.27 0.08 -0.12 -0.04 1.99 1.64 1bsyA1 GLU 65 HG2 -0.34 -0.29 0.12 -0.04 2.34 1.79 1bsyA1 GLU 65 HG3 -0.26 0.04 -0.25 -0.04 2.34 1.83 1bsyA1 CYS 66 H -0.33 0.19 0.04 -0.55 8.50 7.85 1bsyA1 CYS 66 HA -0.05 0.19 0.54 -0.75 4.58 4.50 1bsyA1 CYS 66 HB2 0.15 0.03 -0.03 -0.04 2.97 3.08 1bsyA1 CYS 66 HB3 0.00 -0.02 0.16 -0.04 2.97 3.07 1bsyA1 ALA 67 H -0.13 0.39 0.31 -0.55 8.40 8.42 1bsyA1 ALA 67 HA -0.07 0.04 0.62 -0.75 4.34 4.18 1bsyA1 ALA 67 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1bsyA1 GLN 68 H -0.02 0.12 0.21 -0.55 8.47 8.23 1bsyA1 GLN 68 HA 0.02 0.24 1.09 -0.75 4.36 4.95 1bsyA1 GLN 68 HB2 -0.01 -0.08 0.19 -0.04 2.15 2.21 1bsyA1 GLN 68 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 1bsyA1 GLN 68 HG2 0.02 0.14 0.07 -0.04 2.40 2.59 1bsyA1 GLN 68 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.30 1bsyA1 GLN 68 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1bsyA1 GLN 68 HE22 0.00 0.11 -0.03 -0.04 7.69 7.74 1bsyA1 LYS 69 H 0.01 0.49 0.22 -0.55 8.42 8.59 1bsyA1 LYS 69 HA -0.00 0.15 0.88 -0.75 4.32 4.60 1bsyA1 LYS 69 HB2 0.01 0.00 -0.09 -0.04 1.87 1.75 1bsyA1 LYS 69 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1bsyA1 LYS 69 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 1bsyA1 LYS 69 HG3 0.01 -0.02 -0.38 -0.04 1.46 1.02 1bsyA1 LYS 69 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.52 1bsyA1 LYS 69 HD3 0.01 0.04 -0.14 -0.04 1.68 1.55 1bsyA1 LYS 69 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.87 1bsyA1 LYS 69 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1bsyA1 LYS 70 H -0.01 0.19 0.09 -0.55 8.42 8.14 1bsyA1 LYS 70 HA -0.01 0.29 1.05 -0.75 4.32 4.90 1bsyA1 LYS 70 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 1bsyA1 LYS 70 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 1bsyA1 LYS 70 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.21 1bsyA1 LYS 70 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 1bsyA1 LYS 70 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1bsyA1 LYS 70 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1bsyA1 LYS 70 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1bsyA1 LYS 70 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.86 1bsyA1 ILE 71 H -0.02 0.48 0.24 -0.55 8.25 8.40 1bsyA1 ILE 71 HA -0.01 0.14 0.89 -0.75 4.18 4.44 1bsyA1 ILE 71 HB -0.04 -0.01 0.04 -0.04 1.89 1.83 1bsyA1 ILE 71 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1bsyA1 ILE 71 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.92 1bsyA1 ILE 71 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 1bsyA1 ILE 71 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.74 1bsyA1 ILE 72 H -0.01 0.21 0.18 -0.55 8.25 8.08 1bsyA1 ILE 72 HA -0.03 0.19 1.03 -0.75 4.18 4.61 1bsyA1 ILE 72 HB -0.01 0.02 -0.07 -0.04 1.89 1.79 1bsyA1 ILE 72 HG12 0.01 -0.01 -0.28 -0.04 1.49 1.16 1bsyA1 ILE 72 HG13 -0.01 0.02 -0.19 -0.04 1.21 0.99 1bsyA1 ILE 72 HG23 0.00 -0.00 0.07 -0.04 0.93 0.95 1bsyA1 ILE 72 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1bsyA1 ALA 73 H -0.06 0.83 0.24 -0.55 8.40 8.87 1bsyA1 ALA 73 HA 0.03 0.33 0.97 -0.75 4.34 4.92 1bsyA1 ALA 73 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 1bsyA1 GLU 74 H 0.07 0.56 0.28 -0.55 8.60 8.97 1bsyA1 GLU 74 HA 0.10 -0.06 0.65 -0.75 4.29 4.23 1bsyA1 GLU 74 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 1bsyA1 GLU 74 HB3 0.04 0.07 0.06 -0.04 1.99 2.12 1bsyA1 GLU 74 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 1bsyA1 GLU 74 HG3 0.04 -0.05 -0.08 -0.04 2.34 2.20 1bsyA1 LYS 75 H 0.10 0.03 0.10 -0.55 8.42 8.10 1bsyA1 LYS 75 HA -0.25 0.13 0.53 -0.75 4.32 3.98 1bsyA1 LYS 75 HB2 -0.20 0.08 0.09 -0.04 1.87 1.80 1bsyA1 LYS 75 HB3 0.08 0.21 0.04 -0.04 1.79 2.08 1bsyA1 LYS 75 HG2 0.02 -0.12 -0.14 -0.04 1.46 1.18 1bsyA1 LYS 75 HG3 -0.03 -0.05 -0.22 -0.04 1.46 1.12 1bsyA1 LYS 75 HD2 -0.05 0.08 -0.07 -0.04 1.69 1.61 1bsyA1 LYS 75 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1bsyA1 LYS 75 HE2 0.01 0.20 0.11 -0.04 2.99 3.27 1bsyA1 LYS 75 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1bsyA1 THR 76 H -0.31 0.38 0.20 -0.55 8.28 8.00 1bsyA1 THR 76 HA -0.06 0.18 0.81 -0.75 4.39 4.56 1bsyA1 THR 76 HB -0.06 -0.16 0.17 -0.04 4.32 4.23 1bsyA1 THR 76 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.96 1bsyA1 LYS 77 H -0.05 0.11 0.13 -0.55 8.42 8.05 1bsyA1 LYS 77 HA -0.05 0.10 0.39 -0.75 4.32 4.01 1bsyA1 LYS 77 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.90 1bsyA1 LYS 77 HB3 -0.03 0.02 -0.00 -0.04 1.79 1.73 1bsyA1 LYS 77 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 1bsyA1 LYS 77 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1bsyA1 LYS 77 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1bsyA1 LYS 77 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1bsyA1 LYS 77 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1bsyA1 LYS 77 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1bsyA1 ILE 78 H -0.08 0.03 -0.17 -0.55 8.25 7.47 1bsyA1 ILE 78 HA -0.06 0.18 0.71 -0.75 4.18 4.26 1bsyA1 ILE 78 HB -0.08 -0.02 0.15 -0.04 1.89 1.91 1bsyA1 ILE 78 HG12 -0.02 0.05 0.01 -0.04 1.49 1.48 1bsyA1 ILE 78 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 1bsyA1 ILE 78 HG23 -0.04 -0.08 -0.03 -0.04 0.93 0.75 1bsyA1 ILE 78 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.79 1bsyA1 PRO 79 HA -0.19 0.16 0.36 -0.51 4.44 4.26 1bsyA1 PRO 79 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 1bsyA1 PRO 79 HB3 -0.03 0.06 0.15 -0.04 2.02 2.16 1bsyA1 PRO 79 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 1bsyA1 PRO 79 HG3 -0.01 0.02 0.14 -0.04 2.03 2.14 1bsyA1 PRO 79 HD2 -0.04 0.03 0.30 -0.04 3.68 3.93 1bsyA1 PRO 79 HD3 -0.04 0.28 0.28 -0.04 3.65 4.12 1bsyA1 ALA 80 H -0.07 0.01 -0.33 -0.55 8.40 7.47 1bsyA1 ALA 80 HA 0.12 0.21 0.97 -0.75 4.34 4.89 1bsyA1 ALA 80 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1bsyA1 VAL 81 H -0.19 0.28 -0.04 -0.55 8.24 7.75 1bsyA1 VAL 81 HA 0.10 0.39 1.18 -0.75 4.13 5.04 1bsyA1 VAL 81 HB -0.08 -0.09 0.13 -0.04 2.12 2.04 1bsyA1 VAL 81 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 1bsyA1 VAL 81 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1bsyA1 PHE 82 H 0.24 0.56 0.41 -0.55 8.34 9.00 1bsyA1 PHE 82 HA -0.01 0.21 0.90 -0.75 4.62 4.97 1bsyA1 PHE 82 HB2 -0.03 -0.08 -0.10 -0.04 3.15 2.90 1bsyA1 PHE 82 HB3 -0.02 -0.01 -0.22 -0.04 3.06 2.77 1bsyA1 PHE 82 HD2 -0.02 0.03 -0.45 -0.04 7.28 6.80 1bsyA1 PHE 82 HE2 -0.01 0.06 -0.16 -0.04 7.38 7.23 1bsyA1 PHE 82 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.16 1bsyA1 LYS 83 H 0.14 0.71 0.25 -0.55 8.42 8.97 1bsyA1 LYS 83 HA 0.06 0.28 1.12 -0.75 4.32 5.03 1bsyA1 LYS 83 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 1bsyA1 LYS 83 HB3 0.03 -0.05 -0.09 -0.04 1.79 1.64 1bsyA1 LYS 83 HG2 0.02 0.08 -0.04 -0.04 1.46 1.48 1bsyA1 LYS 83 HG3 0.02 -0.00 -0.13 -0.04 1.46 1.31 1bsyA1 LYS 83 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1bsyA1 LYS 83 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.56 1bsyA1 LYS 83 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1bsyA1 LYS 83 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1bsyA1 ILE 84 H 0.04 0.72 0.31 -0.55 8.25 8.77 1bsyA1 ILE 84 HA 0.02 0.16 0.96 -0.75 4.18 4.57 1bsyA1 ILE 84 HB 0.02 0.00 0.05 -0.04 1.89 1.93 1bsyA1 ILE 84 HG12 -0.00 0.05 -0.16 -0.04 1.49 1.35 1bsyA1 ILE 84 HG13 0.02 -0.04 -0.35 -0.04 1.21 0.79 1bsyA1 ILE 84 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1bsyA1 ILE 84 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 1bsyA1 ASP 85 H 0.01 0.13 0.20 -0.55 8.40 8.20 1bsyA1 ASP 85 HA 0.01 0.15 0.76 -0.75 4.63 4.80 1bsyA1 ASP 85 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1bsyA1 ASP 85 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1bsyA1 ALA 86 H 0.01 0.28 0.22 -0.55 8.40 8.36 1bsyA1 ALA 86 HA 0.01 0.03 0.27 -0.75 4.34 3.89 1bsyA1 ALA 86 HB3 0.01 0.06 0.27 -0.04 1.41 1.71 1bsyA1 LEU 87 H 0.01 0.14 0.18 -0.55 8.37 8.16 1bsyA1 LEU 87 HA 0.01 0.14 0.68 -0.75 4.35 4.43 1bsyA1 LEU 87 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1bsyA1 LEU 87 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 1bsyA1 LEU 87 HG 0.01 -0.10 0.09 -0.04 1.64 1.59 1bsyA1 LEU 87 HD13 0.01 0.01 -0.25 -0.04 0.93 0.66 1bsyA1 LEU 87 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1bsyA1 ASN 88 H 0.01 -0.01 0.03 -0.55 8.53 8.01 1bsyA1 ASN 88 HA 0.01 0.09 0.66 -0.75 4.76 4.77 1bsyA1 ASN 88 HB2 0.01 0.03 -0.05 -0.04 2.88 2.83 1bsyA1 ASN 88 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1bsyA1 ASN 88 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 1bsyA1 ASN 88 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 1bsyA1 GLU 89 H 0.01 0.12 0.07 -0.55 8.60 8.25 1bsyA1 GLU 89 HA 0.01 0.22 0.57 -0.75 4.29 4.35 1bsyA1 GLU 89 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 1bsyA1 GLU 89 HB3 0.01 -0.11 0.29 -0.04 1.99 2.14 1bsyA1 GLU 89 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1bsyA1 GLU 89 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1bsyA1 ASN 90 H 0.02 0.47 -0.06 -0.55 8.53 8.42 1bsyA1 ASN 90 HA 0.03 0.16 0.68 -0.75 4.76 4.86 1bsyA1 ASN 90 HB2 0.03 0.03 0.05 -0.04 2.88 2.95 1bsyA1 ASN 90 HB3 0.04 0.07 -0.10 -0.04 2.79 2.76 1bsyA1 ASN 90 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.83 1bsyA1 ASN 90 HD22 0.02 0.04 -0.38 -0.04 7.74 7.39 1bsyA1 LYS 91 H 0.04 0.57 0.43 -0.55 8.42 8.91 1bsyA1 LYS 91 HA 0.06 0.28 1.03 -0.75 4.32 4.93 1bsyA1 LYS 91 HB2 0.04 0.01 0.14 -0.04 1.87 2.01 1bsyA1 LYS 91 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 1bsyA1 LYS 91 HG2 0.03 0.01 -0.02 -0.04 1.46 1.43 1bsyA1 LYS 91 HG3 0.03 -0.02 -0.15 -0.04 1.46 1.27 1bsyA1 LYS 91 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1bsyA1 LYS 91 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1bsyA1 LYS 91 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1bsyA1 LYS 91 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1bsyA1 VAL 92 H 0.12 0.64 0.41 -0.55 8.24 8.87 1bsyA1 VAL 92 HA 0.13 0.25 1.04 -0.75 4.13 4.80 1bsyA1 VAL 92 HB 0.12 -0.08 0.03 -0.04 2.12 2.14 1bsyA1 VAL 92 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.69 1bsyA1 VAL 92 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.72 1bsyA1 LEU 93 H 0.19 0.64 0.37 -0.55 8.37 9.02 1bsyA1 LEU 93 HA 0.14 0.30 1.12 -0.75 4.35 5.16 1bsyA1 LEU 93 HB2 0.09 -0.11 0.08 -0.04 1.64 1.67 1bsyA1 LEU 93 HB3 0.08 0.08 -0.03 -0.04 1.64 1.73 1bsyA1 LEU 93 HG 0.07 0.03 -0.22 -0.04 1.64 1.48 1bsyA1 LEU 93 HD13 0.07 -0.04 -0.29 -0.04 0.93 0.63 1bsyA1 LEU 93 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1bsyA1 VAL 94 H 0.13 0.48 0.26 -0.55 8.24 8.56 1bsyA1 VAL 94 HA 0.12 0.18 1.01 -0.75 4.13 4.67 1bsyA1 VAL 94 HB 0.10 -0.06 0.19 -0.04 2.12 2.31 1bsyA1 VAL 94 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1bsyA1 VAL 94 HG23 0.08 0.04 -0.07 -0.04 0.95 0.96 1bsyA1 LEU 95 H 0.08 0.62 0.26 -0.55 8.37 8.79 1bsyA1 LEU 95 HA 0.05 0.12 0.32 -0.75 4.35 4.08 1bsyA1 LEU 95 HB2 0.08 -0.04 -0.05 -0.04 1.64 1.59 1bsyA1 LEU 95 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.48 1bsyA1 LEU 95 HG 0.07 0.00 -0.25 -0.04 1.64 1.42 1bsyA1 LEU 95 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1bsyA1 LEU 95 HD23 0.05 0.01 -0.25 -0.04 0.89 0.66 1bsyA1 ASP 96 H 0.05 0.38 0.22 -0.55 8.40 8.50 1bsyA1 ASP 96 HA 0.01 0.13 0.54 -0.75 4.63 4.55 1bsyA1 ASP 96 HB2 0.09 0.15 -0.44 -0.04 2.71 2.46 1bsyA1 ASP 96 HB3 0.20 -0.08 -0.12 -0.04 2.70 2.65 1bsyA1 THR 97 H -0.14 0.32 0.11 -0.55 8.28 8.01 1bsyA1 THR 97 HA -0.62 0.07 0.40 -0.75 4.39 3.49 1bsyA1 THR 97 HB -0.25 0.14 0.12 -0.04 4.32 4.29 1bsyA1 THR 97 HG23 -0.62 0.00 -0.19 -0.04 1.22 0.38 1bsyA1 ASP 98 H -0.74 0.22 0.22 -0.55 8.40 7.56 1bsyA1 ASP 98 HA -0.21 0.28 0.89 -0.75 4.63 4.83 1bsyA1 ASP 98 HB2 0.00 0.07 0.22 -0.04 2.71 2.97 1bsyA1 ASP 98 HB3 -0.07 0.04 0.07 -0.04 2.70 2.69 1bsyA1 TYR 99 H -0.30 0.12 -0.07 -0.55 8.29 7.49 1bsyA1 TYR 99 HA 0.19 0.10 0.30 -0.75 4.56 4.40 1bsyA1 TYR 99 HB2 0.02 0.14 0.20 -0.04 3.06 3.38 1bsyA1 TYR 99 HB3 0.05 0.26 0.08 -0.04 2.98 3.33 1bsyA1 TYR 99 HD2 0.06 0.10 -0.31 -0.04 7.15 6.95 1bsyA1 TYR 99 HE2 0.03 -0.00 -0.11 -0.04 6.85 6.73 1bsyA1 LYS 100 H 0.11 0.34 -0.56 -0.55 8.42 7.75 1bsyA1 LYS 100 HA 0.01 0.24 0.64 -0.75 4.32 4.46 1bsyA1 LYS 100 HB2 0.03 -0.00 0.06 -0.04 1.87 1.91 1bsyA1 LYS 100 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 1bsyA1 LYS 100 HG2 0.06 0.01 0.07 -0.04 1.46 1.56 1bsyA1 LYS 100 HG3 0.07 -0.06 -0.13 -0.04 1.46 1.30 1bsyA1 LYS 100 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1bsyA1 LYS 100 HD3 0.06 0.06 0.05 -0.04 1.68 1.81 1bsyA1 LYS 100 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 1bsyA1 LYS 100 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1bsyA1 LYS 101 H 0.06 -0.09 -0.05 -0.55 8.42 7.78 1bsyA1 LYS 101 HA 0.11 0.29 1.17 -0.75 4.32 5.13 1bsyA1 LYS 101 HB2 0.27 -0.10 0.14 -0.04 1.87 2.14 1bsyA1 LYS 101 HB3 0.26 -0.03 -0.02 -0.04 1.79 1.96 1bsyA1 LYS 101 HG2 0.09 0.11 -0.08 -0.04 1.46 1.54 1bsyA1 LYS 101 HG3 0.11 0.00 -0.05 -0.04 1.46 1.48 1bsyA1 LYS 101 HD2 0.18 -0.06 -0.02 -0.04 1.69 1.75 1bsyA1 LYS 101 HD3 0.11 -0.01 -0.00 -0.04 1.68 1.73 1bsyA1 LYS 101 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1bsyA1 LYS 101 HE3 0.07 0.06 -0.02 -0.04 2.99 3.06 1bsyA1 TYR 102 H -0.08 -0.06 0.15 -0.55 8.29 7.75 1bsyA1 TYR 102 HA 0.44 0.46 1.12 -0.75 4.56 5.83 1bsyA1 TYR 102 HB2 0.06 0.09 0.11 -0.04 3.06 3.27 1bsyA1 TYR 102 HB3 0.11 -0.08 -0.09 -0.04 2.98 2.89 1bsyA1 TYR 102 HD2 0.04 0.01 -0.19 -0.04 7.15 6.97 1bsyA1 TYR 102 HE2 0.02 0.03 -0.17 -0.04 6.85 6.69 1bsyA1 LEU 103 H 0.08 0.52 0.29 -0.55 8.37 8.71 1bsyA1 LEU 103 HA -0.20 0.13 0.87 -0.75 4.35 4.39 1bsyA1 LEU 103 HB2 -0.84 0.05 -0.21 -0.04 1.64 0.60 1bsyA1 LEU 103 HB3 -0.93 -0.03 0.02 -0.04 1.64 0.66 1bsyA1 LEU 103 HG -0.21 0.07 0.02 -0.04 1.64 1.47 1bsyA1 LEU 103 HD13 -0.38 0.01 -0.08 -0.04 0.93 0.43 1bsyA1 LEU 103 HD23 -0.29 -0.01 -0.27 -0.04 0.89 0.28 1bsyA1 LEU 104 H 0.05 0.61 0.35 -0.55 8.37 8.83 1bsyA1 LEU 104 HA -0.03 0.33 1.13 -0.75 4.35 5.04 1bsyA1 LEU 104 HB2 0.12 -0.15 0.15 -0.04 1.64 1.72 1bsyA1 LEU 104 HB3 0.16 0.10 0.07 -0.04 1.64 1.93 1bsyA1 LEU 104 HG 0.31 -0.08 -0.13 -0.04 1.64 1.70 1bsyA1 LEU 104 HD13 0.13 0.00 -0.21 -0.04 0.93 0.81 1bsyA1 LEU 104 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1bsyA1 PHE 105 H -0.17 0.52 0.41 -0.55 8.34 8.55 1bsyA1 PHE 105 HA -0.01 0.13 0.94 -0.75 4.62 4.92 1bsyA1 PHE 105 HB2 -0.05 0.22 0.18 -0.04 3.15 3.46 1bsyA1 PHE 105 HB3 -0.12 -0.08 -0.21 -0.04 3.06 2.61 1bsyA1 PHE 105 HD2 -0.12 0.06 -0.17 -0.04 7.28 7.01 1bsyA1 PHE 105 HE2 -0.10 -0.00 -0.18 -0.04 7.38 7.06 1bsyA1 PHE 105 HZ -0.08 0.02 -0.15 -0.04 7.32 7.06 1bsyA1 CYS 106 H 0.17 0.47 0.43 -0.55 8.50 9.02 1bsyA1 CYS 106 HA -0.18 0.28 1.18 -0.75 4.58 5.10 1bsyA1 CYS 106 HB2 0.04 -0.05 0.02 -0.04 2.97 2.93 1bsyA1 CYS 106 HB3 -0.00 0.02 0.00 -0.04 2.97 2.95 1bsyA1 MET 107 H 0.00 0.59 0.48 -0.55 8.47 9.00 1bsyA1 MET 107 HA 0.11 0.28 1.06 -0.75 4.52 5.22 1bsyA1 MET 107 HB2 0.21 -0.04 -0.08 -0.04 2.15 2.19 1bsyA1 MET 107 HB3 0.07 0.01 0.15 -0.04 2.03 2.21 1bsyA1 MET 107 HG2 0.06 -0.05 -0.07 -0.04 2.63 2.53 1bsyA1 MET 107 HG3 0.09 0.12 0.05 -0.04 2.56 2.78 1bsyA1 MET 107 HE3 0.03 -0.01 -0.11 -0.04 2.10 1.97 1bsyA1 GLU 108 H 0.05 0.49 0.28 -0.55 8.60 8.88 1bsyA1 GLU 108 HA 0.02 0.19 0.49 -0.75 4.29 4.24 1bsyA1 GLU 108 HB2 0.01 0.10 -0.10 -0.04 2.09 2.06 1bsyA1 GLU 108 HB3 0.02 -0.01 -0.22 -0.04 1.99 1.73 1bsyA1 GLU 108 HG2 0.04 -0.03 -0.15 -0.04 2.34 2.15 1bsyA1 GLU 108 HG3 0.03 -0.08 -0.12 -0.04 2.34 2.12 1bsyA1 ASN 109 H 0.02 0.24 0.03 -0.55 8.53 8.27 1bsyA1 ASN 109 HA 0.02 0.08 0.41 -0.75 4.76 4.51 1bsyA1 ASN 109 HB2 0.02 0.06 0.01 -0.04 2.88 2.93 1bsyA1 ASN 109 HB3 0.01 0.17 0.09 -0.04 2.79 3.02 1bsyA1 ASN 109 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 1bsyA1 ASN 109 HD22 0.01 0.14 -0.00 -0.04 7.74 7.84 1bsyA1 SER 110 H 0.02 0.65 0.18 -0.55 8.46 8.75 1bsyA1 SER 110 HA 0.01 0.11 0.30 -0.75 4.49 4.16 1bsyA1 SER 110 HB2 0.01 0.23 0.23 -0.04 3.95 4.39 1bsyA1 SER 110 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 1bsyA1 ALA 111 H 0.01 -0.05 -0.24 -0.55 8.40 7.57 1bsyA1 ALA 111 HA 0.01 0.14 0.49 -0.75 4.34 4.23 1bsyA1 ALA 111 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1bsyA1 GLU 112 H 0.01 -0.01 -0.23 -0.55 8.60 7.82 1bsyA1 GLU 112 HA 0.01 0.21 0.81 -0.75 4.29 4.56 1bsyA1 GLU 112 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1bsyA1 GLU 112 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 1bsyA1 GLU 112 HG2 0.01 -0.06 -0.17 -0.04 2.34 2.08 1bsyA1 GLU 112 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1bsyA1 PRO 113 HA 0.01 0.14 0.35 -0.51 4.44 4.43 1bsyA1 PRO 113 HB2 0.00 -0.17 0.17 -0.04 2.28 2.24 1bsyA1 PRO 113 HB3 0.00 0.09 0.00 -0.04 2.02 2.08 1bsyA1 PRO 113 HG2 0.00 0.04 0.05 -0.04 2.03 2.07 1bsyA1 PRO 113 HG3 0.01 0.24 -0.07 -0.04 2.03 2.17 1bsyA1 PRO 113 HD2 0.01 -0.02 0.13 -0.04 3.68 3.75 1bsyA1 PRO 113 HD3 0.01 0.58 -0.39 -0.04 3.65 3.81 1bsyA1 GLU 114 H 0.00 0.20 0.06 -0.55 8.60 8.32 1bsyA1 GLU 114 HA -0.01 0.08 0.35 -0.75 4.29 3.97 1bsyA1 GLU 114 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1bsyA1 GLU 114 HB3 0.01 0.04 0.01 -0.04 1.99 2.02 1bsyA1 GLU 114 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 1bsyA1 GLU 114 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 1bsyA1 GLN 115 H 0.01 0.04 -0.73 -0.55 8.47 7.25 1bsyA1 GLN 115 HA 0.02 0.19 0.65 -0.75 4.36 4.46 1bsyA1 GLN 115 HB2 0.01 0.00 -0.03 -0.04 2.15 2.09 1bsyA1 GLN 115 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1bsyA1 GLN 115 HG2 0.02 0.05 -0.09 -0.04 2.40 2.33 1bsyA1 GLN 115 HG3 0.01 -0.09 -0.12 -0.04 2.39 2.15 1bsyA1 GLN 115 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1bsyA1 GLN 115 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1bsyA1 SER 116 H 0.01 0.45 -0.11 -0.55 8.46 8.26 1bsyA1 SER 116 HA 0.01 0.17 0.93 -0.75 4.49 4.84 1bsyA1 SER 116 HB2 0.01 -0.14 0.17 -0.04 3.95 3.95 1bsyA1 SER 116 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1bsyA1 LEU 117 H -0.00 0.13 0.11 -0.55 8.37 8.06 1bsyA1 LEU 117 HA -0.00 0.38 0.73 -0.75 4.35 4.70 1bsyA1 LEU 117 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 1bsyA1 LEU 117 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.60 1bsyA1 LEU 117 HG -0.03 -0.01 -0.18 -0.04 1.64 1.38 1bsyA1 LEU 117 HD13 -0.00 0.05 -0.08 -0.04 0.93 0.85 1bsyA1 LEU 117 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 1bsyA1 VAL 118 H -0.01 0.52 0.51 -0.55 8.24 8.72 1bsyA1 VAL 118 HA -0.03 0.17 0.99 -0.75 4.13 4.51 1bsyA1 VAL 118 HB -0.01 -0.05 0.19 -0.04 2.12 2.22 1bsyA1 VAL 118 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 1bsyA1 VAL 118 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1bsyA1 CYS 119 H -0.03 0.75 0.45 -0.55 8.50 9.11 1bsyA1 CYS 119 HA -0.29 0.23 1.28 -0.75 4.58 5.04 1bsyA1 CYS 119 HB2 0.07 -0.03 0.02 -0.04 2.97 2.98 1bsyA1 CYS 119 HB3 0.08 0.05 0.08 -0.04 2.97 3.15 1bsyA1 GLN 120 H -0.56 0.63 0.47 -0.55 8.47 8.46 1bsyA1 GLN 120 HA -0.25 0.25 1.06 -0.75 4.36 4.66 1bsyA1 GLN 120 HB2 -0.68 -0.07 -0.01 -0.04 2.15 1.35 1bsyA1 GLN 120 HB3 -0.18 0.01 0.03 -0.04 2.02 1.83 1bsyA1 GLN 120 HG2 -0.14 0.09 0.02 -0.04 2.40 2.33 1bsyA1 GLN 120 HG3 -0.37 -0.06 -0.29 -0.04 2.39 1.63 1bsyA1 GLN 120 HE21 -0.03 0.15 0.02 -0.04 6.97 7.07 1bsyA1 GLN 120 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.58 1bsyA1 CYS 121 H -0.45 0.63 0.33 -0.55 8.50 8.45 1bsyA1 CYS 121 HA -0.40 0.19 1.06 -0.75 4.58 4.68 1bsyA1 CYS 121 HB2 -1.44 0.02 -0.03 -0.04 2.97 1.48 1bsyA1 CYS 121 HB3 -0.47 -0.10 0.24 -0.04 2.97 2.60 1bsyA1 LEU 122 H -0.10 0.74 0.38 -0.55 8.37 8.85 1bsyA1 LEU 122 HA 0.13 0.35 1.13 -0.75 4.35 5.20 1bsyA1 LEU 122 HB2 -0.55 -0.05 0.10 -0.04 1.64 1.09 1bsyA1 LEU 122 HB3 -0.03 0.03 -0.08 -0.04 1.64 1.53 1bsyA1 LEU 122 HG 0.03 0.02 -0.12 -0.04 1.64 1.53 1bsyA1 LEU 122 HD13 -0.50 0.00 -0.19 -0.04 0.93 0.21 1bsyA1 LEU 122 HD23 0.13 -0.01 -0.26 -0.04 0.89 0.71 1bsyA1 VAL 123 H 0.41 0.58 0.43 -0.55 8.24 9.10 1bsyA1 VAL 123 HA 0.56 0.28 1.22 -0.75 4.13 5.43 1bsyA1 VAL 123 HB 0.22 -0.07 0.19 -0.04 2.12 2.42 1bsyA1 VAL 123 HG13 0.19 -0.06 -0.11 -0.04 0.97 0.95 1bsyA1 VAL 123 HG23 0.21 0.05 0.08 -0.04 0.95 1.25 1bsyA1 ARG 124 H 0.21 0.51 0.32 -0.55 8.46 8.94 1bsyA1 ARG 124 HA -0.26 0.23 0.53 -0.75 4.34 4.09 1bsyA1 ARG 124 HB2 -0.04 -0.10 0.27 -0.04 1.90 1.99 1bsyA1 ARG 124 HB3 -0.15 -0.04 0.04 -0.04 1.80 1.60 1bsyA1 ARG 124 HG2 -0.50 -0.14 -0.26 -0.04 1.67 0.73 1bsyA1 ARG 124 HG3 -0.26 0.27 -0.02 -0.04 1.67 1.62 1bsyA1 ARG 124 HD2 -0.55 -0.09 0.08 -0.04 3.22 2.61 1bsyA1 ARG 124 HD3 -1.56 0.14 0.00 -0.04 3.22 1.76 1bsyA1 THR 125 H 0.09 0.01 0.07 -0.55 8.28 7.90 1bsyA1 THR 125 HA 0.09 0.29 0.87 -0.75 4.39 4.89 1bsyA1 THR 125 HB -0.04 0.04 -0.00 -0.04 4.32 4.27 1bsyA1 THR 125 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1bsyA1 PRO 126 HA -0.58 0.16 0.46 -0.51 4.44 3.97 1bsyA1 PRO 126 HB2 -0.34 -0.00 0.17 -0.04 2.28 2.06 1bsyA1 PRO 126 HB3 -1.07 0.11 -0.01 -0.04 2.02 1.01 1bsyA1 PRO 126 HG2 -0.19 -0.03 -0.01 -0.04 2.03 1.76 1bsyA1 PRO 126 HG3 -0.20 0.06 0.03 -0.04 2.03 1.87 1bsyA1 PRO 126 HD2 -0.12 0.04 0.10 -0.04 3.68 3.66 1bsyA1 PRO 126 HD3 -0.25 0.22 0.13 -0.04 3.65 3.71 1bsyA1 GLU 127 H -0.09 0.55 -0.36 -0.55 8.60 8.14 1bsyA1 GLU 127 HA -0.05 0.16 0.79 -0.75 4.29 4.43 1bsyA1 GLU 127 HB2 -0.01 -0.02 -0.11 -0.04 2.09 1.90 1bsyA1 GLU 127 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.86 1bsyA1 GLU 127 HG2 -0.04 0.05 -0.07 -0.04 2.34 2.24 1bsyA1 GLU 127 HG3 -0.05 -0.02 -0.32 -0.04 2.34 1.90 1bsyA1 VAL 128 H -0.01 0.16 0.07 -0.55 8.24 7.91 1bsyA1 VAL 128 HA 0.02 0.21 0.77 -0.75 4.13 4.37 1bsyA1 VAL 128 HB 0.00 -0.04 0.20 -0.04 2.12 2.24 1bsyA1 VAL 128 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 1bsyA1 VAL 128 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 1bsyA1 ASP 129 H 0.04 0.32 0.05 -0.55 8.40 8.26 1bsyA1 ASP 129 HA 0.02 0.11 0.72 -0.75 4.63 4.73 1bsyA1 ASP 129 HB2 0.06 0.15 0.05 -0.04 2.71 2.93 1bsyA1 ASP 129 HB3 0.05 -0.06 0.12 -0.04 2.70 2.77 1bsyA1 ASP 130 H 0.01 0.24 0.16 -0.55 8.40 8.27 1bsyA1 ASP 130 HA 0.01 0.15 0.43 -0.75 4.63 4.47 1bsyA1 ASP 130 HB2 0.00 -0.02 0.13 -0.04 2.71 2.79 1bsyA1 ASP 130 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1bsyA1 GLU 131 H -0.00 0.11 -0.05 -0.55 8.60 8.11 1bsyA1 GLU 131 HA -0.03 0.11 0.34 -0.75 4.29 3.96 1bsyA1 GLU 131 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 1bsyA1 GLU 131 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1bsyA1 GLU 131 HG2 -0.09 -0.01 -0.23 -0.04 2.34 1.97 1bsyA1 GLU 131 HG3 -0.02 0.04 0.01 -0.04 2.34 2.34 1bsyA1 ALA 132 H -0.05 0.08 -0.41 -0.55 8.40 7.48 1bsyA1 ALA 132 HA -0.45 0.05 0.34 -0.75 4.34 3.53 1bsyA1 ALA 132 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.38 1bsyA1 LEU 133 H -0.01 0.37 -0.18 -0.55 8.37 8.00 1bsyA1 LEU 133 HA 0.12 0.03 0.33 -0.75 4.35 4.08 1bsyA1 LEU 133 HB2 0.02 0.09 0.10 -0.04 1.64 1.82 1bsyA1 LEU 133 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 1bsyA1 LEU 133 HG 0.03 0.07 0.06 -0.04 1.64 1.76 1bsyA1 LEU 133 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 1bsyA1 LEU 133 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1bsyA1 GLU 134 H -0.02 0.36 -0.43 -0.55 8.60 7.96 1bsyA1 GLU 134 HA -0.01 0.06 0.42 -0.75 4.29 4.01 1bsyA1 GLU 134 HB2 -0.04 0.15 0.18 -0.04 2.09 2.34 1bsyA1 GLU 134 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1bsyA1 GLU 134 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1bsyA1 GLU 134 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 1bsyA1 LYS 135 H -0.08 0.45 -0.03 -0.55 8.42 8.20 1bsyA1 LYS 135 HA -0.03 0.01 0.34 -0.75 4.32 3.89 1bsyA1 LYS 135 HB2 -0.25 0.10 0.13 -0.04 1.87 1.82 1bsyA1 LYS 135 HB3 -0.07 -0.03 -0.04 -0.04 1.79 1.61 1bsyA1 LYS 135 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.39 1bsyA1 LYS 135 HG3 -0.09 0.02 0.05 -0.04 1.46 1.40 1bsyA1 LYS 135 HD2 -0.40 -0.01 -0.09 -0.04 1.69 1.15 1bsyA1 LYS 135 HD3 -0.31 -0.03 -0.07 -0.04 1.68 1.23 1bsyA1 LYS 135 HE2 0.13 -0.05 -0.06 -0.04 2.99 2.98 1bsyA1 LYS 135 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 1bsyA1 PHE 136 H 0.10 0.51 -0.32 -0.55 8.34 8.08 1bsyA1 PHE 136 HA -0.05 0.01 0.33 -0.75 4.62 4.16 1bsyA1 PHE 136 HB2 -0.05 -0.01 -0.02 -0.04 3.15 3.03 1bsyA1 PHE 136 HB3 -0.04 0.09 0.04 -0.04 3.06 3.10 1bsyA1 PHE 136 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 1bsyA1 PHE 136 HE2 -0.07 0.02 -0.26 -0.04 7.38 7.02 1bsyA1 PHE 136 HZ -0.09 0.11 -0.43 -0.04 7.32 6.87 1bsyA1 ASP 137 H 0.02 0.52 -0.21 -0.55 8.40 8.18 1bsyA1 ASP 137 HA -0.28 0.04 0.39 -0.75 4.63 4.03 1bsyA1 ASP 137 HB2 -0.04 0.11 0.21 -0.04 2.71 2.95 1bsyA1 ASP 137 HB3 -0.08 -0.05 -0.00 -0.04 2.70 2.53 1bsyA1 LYS 138 H -0.05 0.64 -0.11 -0.55 8.42 8.35 1bsyA1 LYS 138 HA -0.05 0.01 0.34 -0.75 4.32 3.87 1bsyA1 LYS 138 HB2 -0.02 0.06 0.14 -0.04 1.87 2.00 1bsyA1 LYS 138 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 1bsyA1 LYS 138 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.36 1bsyA1 LYS 138 HG3 -0.03 0.10 -0.00 -0.04 1.46 1.49 1bsyA1 LYS 138 HD2 -0.02 -0.06 -0.21 -0.04 1.69 1.36 1bsyA1 LYS 138 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1bsyA1 LYS 138 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1bsyA1 LYS 138 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1bsyA1 ALA 139 H -0.04 0.55 -0.19 -0.55 8.40 8.18 1bsyA1 ALA 139 HA -0.03 0.00 0.33 -0.75 4.34 3.88 1bsyA1 ALA 139 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1bsyA1 LEU 140 H -0.18 0.28 -0.70 -0.55 8.37 7.22 1bsyA1 LEU 140 HA -0.18 0.02 0.50 -0.75 4.35 3.94 1bsyA1 LEU 140 HB2 -0.42 0.18 0.15 -0.04 1.64 1.51 1bsyA1 LEU 140 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.23 1bsyA1 LEU 140 HG -0.30 -0.06 -0.05 -0.04 1.64 1.18 1bsyA1 LEU 140 HD13 -0.49 0.02 -0.16 -0.04 0.93 0.25 1bsyA1 LEU 140 HD23 -0.77 -0.02 -0.17 -0.04 0.89 -0.10 1bsyA1 LYS 141 H -0.10 0.43 -0.06 -0.55 8.42 8.13 1bsyA1 LYS 141 HA -0.09 0.08 0.45 -0.75 4.32 4.01 1bsyA1 LYS 141 HB2 -0.05 -0.05 0.07 -0.04 1.87 1.80 1bsyA1 LYS 141 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1bsyA1 LYS 141 HG2 -0.06 0.38 0.18 -0.04 1.46 1.92 1bsyA1 LYS 141 HG3 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1bsyA1 LYS 141 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.54 1bsyA1 LYS 141 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1bsyA1 LYS 141 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1bsyA1 LYS 141 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 1bsyA1 ALA 142 H -0.07 0.18 -0.34 -0.55 8.40 7.63 1bsyA1 ALA 142 HA -0.04 0.08 0.48 -0.75 4.34 4.10 1bsyA1 ALA 142 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1bsyA1 LEU 143 H -0.09 0.35 -0.47 -0.55 8.37 7.61 1bsyA1 LEU 143 HA -0.06 0.19 0.89 -0.75 4.35 4.61 1bsyA1 LEU 143 HB2 -0.11 0.03 -0.02 -0.04 1.64 1.50 1bsyA1 LEU 143 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1bsyA1 LEU 143 HG -0.07 0.03 -0.10 -0.04 1.64 1.45 1bsyA1 LEU 143 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1bsyA1 LEU 143 HD23 -0.04 0.00 -0.21 -0.04 0.89 0.60 1bsyA1 PRO 144 HA -0.18 0.18 0.52 -0.51 4.44 4.45 1bsyA1 PRO 144 HB2 -0.12 0.02 0.25 -0.04 2.28 2.39 1bsyA1 PRO 144 HB3 -0.06 0.02 0.11 -0.04 2.02 2.04 1bsyA1 PRO 144 HG2 -0.08 0.00 0.09 -0.04 2.03 2.00 1bsyA1 PRO 144 HG3 -0.04 -0.02 0.11 -0.04 2.03 2.04 1bsyA1 PRO 144 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 1bsyA1 PRO 144 HD3 -0.05 0.19 0.16 -0.04 3.65 3.90 1bsyA1 MET 145 H -0.20 0.45 -0.20 -0.55 8.47 7.97 1bsyA1 MET 145 HA -0.20 0.02 0.30 -0.75 4.52 3.89 1bsyA1 MET 145 HB2 -0.15 0.03 -0.01 -0.04 2.15 1.97 1bsyA1 MET 145 HB3 -0.12 -0.01 -0.03 -0.04 2.03 1.83 1bsyA1 MET 145 HG2 -0.15 0.10 -0.18 -0.04 2.63 2.36 1bsyA1 MET 145 HG3 -0.17 -0.01 -0.12 -0.04 2.56 2.21 1bsyA1 MET 145 HE3 -0.09 0.00 -0.22 -0.04 2.10 1.75 1bsyA1 HIS 146 H -0.08 0.49 0.37 -0.55 8.41 8.66 1bsyA1 HIS 146 HA -0.03 0.22 0.95 -0.75 4.63 5.02 1bsyA1 HIS 146 HB2 -0.02 -0.02 -0.11 -0.04 3.26 3.07 1bsyA1 HIS 146 HB3 -0.02 -0.12 0.15 -0.04 3.20 3.17 1bsyA1 HIS 146 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 1bsyA1 HIS 146 HE1 -0.02 -0.07 0.02 -0.04 7.75 7.64 1bsyA1 ILE 147 H -0.01 0.34 0.14 -0.55 8.25 8.17 1bsyA1 ILE 147 HA 0.01 0.13 0.58 -0.75 4.18 4.15 1bsyA1 ILE 147 HB 0.03 0.02 -0.14 -0.04 1.89 1.76 1bsyA1 ILE 147 HG12 0.00 0.01 -0.26 -0.04 1.49 1.20 1bsyA1 ILE 147 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1bsyA1 ILE 147 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.75 1bsyA1 ILE 147 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1bsyA1 ARG 148 H -0.01 0.24 0.08 -0.55 8.46 8.22 1bsyA1 ARG 148 HA 0.01 0.28 1.02 -0.75 4.34 4.90 1bsyA1 ARG 148 HB2 -0.04 -0.01 -0.15 -0.04 1.90 1.66 1bsyA1 ARG 148 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1bsyA1 ARG 148 HG2 0.05 0.17 -0.07 -0.04 1.67 1.79 1bsyA1 ARG 148 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1bsyA1 ARG 148 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1bsyA1 ARG 148 HD3 0.00 -0.03 -0.15 -0.04 3.22 2.99 1bsyA1 LEU 149 H 0.02 0.63 0.28 -0.55 8.37 8.75 1bsyA1 LEU 149 HA -0.13 0.14 0.91 -0.75 4.35 4.51 1bsyA1 LEU 149 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 1bsyA1 LEU 149 HB3 -0.38 0.06 -0.06 -0.04 1.64 1.22 1bsyA1 LEU 149 HG -0.01 -0.13 -0.22 -0.04 1.64 1.24 1bsyA1 LEU 149 HD13 0.09 0.05 -0.09 -0.04 0.93 0.94 1bsyA1 LEU 149 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.76 1bsyA1 SER 150 H -0.30 0.27 0.21 -0.55 8.46 8.09 1bsyA1 SER 150 HA -0.06 0.24 1.00 -0.75 4.49 4.91 1bsyA1 SER 150 HB2 -0.02 -0.00 -0.12 -0.04 3.95 3.77 1bsyA1 SER 150 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 1bsyA1 PHE 151 H 0.17 0.61 0.31 -0.55 8.34 8.88 1bsyA1 PHE 151 HA 0.06 0.14 0.98 -0.75 4.62 5.04 1bsyA1 PHE 151 HB2 0.13 0.09 0.07 -0.04 3.15 3.39 1bsyA1 PHE 151 HB3 0.06 -0.06 0.03 -0.04 3.06 3.04 1bsyA1 PHE 151 HD2 0.18 0.05 -0.13 -0.04 7.28 7.35 1bsyA1 PHE 151 HE2 0.14 0.01 -0.16 -0.04 7.38 7.33 1bsyA1 PHE 151 HZ 0.15 0.02 -0.14 -0.04 7.32 7.31 1bsyA1 ASN 152 H 0.13 0.11 0.15 -0.55 8.53 8.37 1bsyA1 ASN 152 HA 0.03 0.25 0.84 -0.75 4.76 5.13 1bsyA1 ASN 152 HB2 0.01 0.02 0.13 -0.04 2.88 2.99 1bsyA1 ASN 152 HB3 0.02 0.07 0.03 -0.04 2.79 2.87 1bsyA1 ASN 152 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1bsyA1 ASN 152 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1bsyA1 PRO 153 HA -0.09 0.16 0.33 -0.51 4.44 4.32 1bsyA1 PRO 153 HB2 -0.04 -0.08 0.14 -0.04 2.28 2.26 1bsyA1 PRO 153 HB3 -0.06 0.21 0.14 -0.04 2.02 2.27 1bsyA1 PRO 153 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1bsyA1 PRO 153 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1bsyA1 PRO 153 HD2 -0.01 0.07 0.19 -0.04 3.68 3.90 1bsyA1 PRO 153 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 1bsyA1 THR 154 H -0.02 0.10 -0.13 -0.55 8.28 7.68 1bsyA1 THR 154 HA -0.03 0.08 0.30 -0.75 4.39 3.98 1bsyA1 THR 154 HB -0.01 -0.03 0.03 -0.04 4.32 4.26 1bsyA1 THR 154 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.07 1bsyA1 GLN 155 H -0.01 0.09 -0.29 -0.55 8.47 7.71 1bsyA1 GLN 155 HA -0.04 0.02 0.34 -0.75 4.36 3.92 1bsyA1 GLN 155 HB2 0.06 0.06 0.07 -0.04 2.15 2.30 1bsyA1 GLN 155 HB3 0.05 0.09 -0.04 -0.04 2.02 2.08 1bsyA1 GLN 155 HG2 0.06 0.06 -0.07 -0.04 2.40 2.41 1bsyA1 GLN 155 HG3 0.04 -0.14 0.01 -0.04 2.39 2.26 1bsyA1 GLN 155 HE21 0.13 0.03 0.05 -0.04 6.97 7.13 1bsyA1 GLN 155 HE22 0.11 0.06 0.01 -0.04 7.69 7.83 1bsyA1 LEU 156 H -0.14 0.43 -0.17 -0.55 8.37 7.94 1bsyA1 LEU 156 HA -0.66 0.05 0.42 -0.75 4.35 3.40 1bsyA1 LEU 156 HB2 -0.20 0.15 0.09 -0.04 1.64 1.64 1bsyA1 LEU 156 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.32 1bsyA1 LEU 156 HG -0.05 0.10 -0.35 -0.04 1.64 1.30 1bsyA1 LEU 156 HD13 -0.09 -0.01 -0.23 -0.04 0.93 0.56 1bsyA1 LEU 156 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.63 1bsyA1 GLU 157 H -0.09 0.31 -0.35 -0.55 8.60 7.92 1bsyA1 GLU 157 HA 0.08 0.12 0.60 -0.75 4.29 4.33 1bsyA1 GLU 157 HB2 -0.03 0.11 0.06 -0.04 2.09 2.19 1bsyA1 GLU 157 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 1bsyA1 GLU 157 HG2 -0.09 0.02 -0.05 -0.04 2.34 2.18 1bsyA1 GLU 157 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1bsyA1 GLU 158 H -0.08 0.38 -0.37 -0.55 8.60 7.97 1bsyA1 GLU 158 HA 0.01 0.12 0.83 -0.75 4.29 4.49 1bsyA1 GLU 158 HB2 -0.02 -0.10 0.03 -0.04 2.09 1.95 1bsyA1 GLU 158 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1bsyA1 GLU 158 HG2 -0.03 0.30 0.08 -0.04 2.34 2.65 1bsyA1 GLU 158 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 1bsyA1 GLN 159 H 0.03 0.11 0.14 -0.55 8.47 8.20 1bsyA1 GLN 159 HA 0.03 0.12 0.42 -0.75 4.36 4.17 1bsyA1 GLN 159 HB2 0.07 -0.06 0.11 -0.04 2.15 2.24 1bsyA1 GLN 159 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 1bsyA1 GLN 159 HG2 0.03 0.02 0.09 -0.04 2.40 2.50 1bsyA1 GLN 159 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 1bsyA1 GLN 159 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1bsyA1 GLN 159 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 1bsyA1 CYS 160 H -0.06 0.18 0.12 -0.55 8.50 8.19 1bsyA1 CYS 160 HA -0.71 0.05 0.19 -0.75 4.58 3.36 1bsyA1 CYS 160 HB2 0.22 0.09 -0.30 -0.04 2.97 2.93 1bsyA1 CYS 160 HB3 0.09 0.07 0.04 -0.04 2.97 3.13 1bsyA1 HIS 161 H 0.03 0.43 -0.55 -0.55 8.41 7.77 1bsyA1 HIS 161 HA -0.16 0.39 0.26 -0.75 4.63 4.37 1bsyA1 HIS 161 HB2 -0.52 0.16 -0.04 -0.04 3.26 2.82 1bsyA1 HIS 161 HB3 -0.19 -0.12 0.08 -0.04 3.20 2.93 1bsyA1 HIS 161 HD2 -0.42 -0.02 -0.03 -0.04 6.97 6.45 1bsyA1 HIS 161 HE1 -0.07 0.13 0.01 -0.04 7.75 7.77 1bsyA1 ILE 162 H -0.01 0.12 -0.38 -0.55 8.25 7.43 1bsyA1 ILE 162 HA 0.01 -0.00 0.08 -0.75 4.18 3.51 1bsyA1 ILE 162 HB 0.01 0.23 0.17 -0.04 1.89 2.26 1bsyA1 ILE 162 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 1bsyA1 ILE 162 HG13 0.00 -0.05 -0.40 -0.04 1.21 0.72 1bsyA1 ILE 162 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1bsyA1 ILE 162 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74