============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 9 1.040 46.683 12.618 37.039 -99.200 -91.000 TRP6 9 1.020 46.378 12.338 39.361 -99.200 -91.000 PHE 17 1.000 43.149 27.317 31.139 -99.200 -91.000 TYR 20 0.840 48.381 31.193 32.475 -99.200 -91.000 PHE 63 1.000 55.540 19.260 28.191 -99.200 -91.000 PHE 71 1.000 60.822 20.966 27.394 -99.200 -91.000 PHE 87 1.000 58.609 16.074 42.487 -99.200 -91.000 HIS 95 0.900 60.924 29.973 34.505 -99.200 -91.000 TRP 98 1.040 56.175 34.072 25.262 -99.200 -91.000 TRP6 98 1.020 55.305 33.567 27.403 -99.200 -91.000 TYR 129 0.840 43.718 18.376 35.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b56A1 THR 3 HA -0.33 -0.04 0.19 -0.75 4.39 3.46 1b56A1 VAL 4 H -0.85 0.15 0.06 -0.55 8.24 7.05 1b56A1 VAL 4 HA -0.35 0.14 0.30 -0.75 4.13 3.47 1b56A1 VAL 4 HB -0.87 0.01 0.07 -0.04 2.12 1.29 1b56A1 VAL 4 HG13 -0.19 0.01 -0.06 -0.04 0.97 0.68 1b56A1 VAL 4 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 1b56A1 GLN 5 H -0.17 0.08 -0.30 -0.55 8.47 7.53 1b56A1 GLN 5 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1b56A1 GLN 5 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 1b56A1 GLN 5 HA -0.03 0.04 0.29 -0.75 4.36 3.91 1b56A1 GLN 5 HB2 -0.04 0.05 -0.05 -0.04 2.15 2.06 1b56A1 GLN 5 HB3 -0.02 0.05 0.02 -0.04 2.02 2.02 1b56A1 GLN 5 HG2 -0.05 -0.00 0.01 -0.04 2.40 2.32 1b56A1 GLN 5 HG3 -0.09 -0.07 0.03 -0.04 2.39 2.22 1b56A1 GLN 6 H -0.03 0.36 -0.52 -0.55 8.47 7.72 1b56A1 GLN 6 HE21 0.05 -0.08 0.02 -0.04 6.97 6.93 1b56A1 GLN 6 HE22 0.04 0.34 0.08 -0.04 7.69 8.11 1b56A1 GLN 6 HA 0.07 0.05 0.41 -0.75 4.36 4.13 1b56A1 GLN 6 HB2 0.06 0.30 0.06 -0.04 2.15 2.53 1b56A1 GLN 6 HB3 0.09 -0.06 0.09 -0.04 2.02 2.10 1b56A1 GLN 6 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 1b56A1 GLN 6 HG3 0.01 -0.11 0.01 -0.04 2.39 2.25 1b56A1 LEU 7 H 0.07 0.42 -0.64 -0.55 8.37 7.68 1b56A1 LEU 7 HA 0.20 0.12 0.66 -0.75 4.35 4.57 1b56A1 LEU 7 HB2 0.06 0.09 -0.04 -0.04 1.64 1.71 1b56A1 LEU 7 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1b56A1 LEU 7 HG 0.12 0.03 -0.11 -0.04 1.64 1.64 1b56A1 LEU 7 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1b56A1 LEU 7 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 1b56A1 GLU 8 H 0.13 0.36 -0.17 -0.55 8.60 8.38 1b56A1 GLU 8 HA 0.15 0.17 0.48 -0.75 4.29 4.34 1b56A1 GLU 8 HB2 0.04 0.23 0.22 -0.04 2.09 2.54 1b56A1 GLU 8 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 1b56A1 GLU 8 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1b56A1 GLU 8 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1b56A1 GLY 9 H 0.07 0.46 0.40 -0.55 8.43 8.82 1b56A1 GLY 9 HA2 -0.15 -0.04 0.37 -0.51 4.01 3.68 1b56A1 GLY 9 HA3 -0.38 0.22 0.84 -0.51 4.01 4.18 1b56A1 ARG 10 H -0.32 0.17 0.23 -0.55 8.46 7.99 1b56A1 ARG 10 HA -0.03 0.18 0.91 -0.75 4.34 4.64 1b56A1 ARG 10 HB2 -0.07 -0.02 0.09 -0.04 1.90 1.86 1b56A1 ARG 10 HB3 -0.13 0.03 0.23 -0.04 1.80 1.89 1b56A1 ARG 10 HG2 -0.03 0.01 -0.32 -0.04 1.67 1.29 1b56A1 ARG 10 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1b56A1 ARG 10 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1b56A1 ARG 10 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 1b56A1 TRP 11 H 0.24 0.61 0.28 -0.55 7.97 8.55 1b56A1 TRP 11 HE1 -0.05 0.42 -0.13 -0.04 10.20 10.40 1b56A1 TRP 11 HA 0.04 0.21 0.88 -0.75 4.62 5.00 1b56A1 TRP 11 HB2 -0.16 -0.03 0.04 -0.04 3.23 3.03 1b56A1 TRP 11 HB3 0.10 -0.05 -0.19 -0.04 3.23 3.05 1b56A1 TRP 11 HD1 -0.10 0.27 0.05 -0.04 7.22 7.40 1b56A1 TRP 11 HE3 0.06 -0.03 -0.42 -0.04 7.59 7.16 1b56A1 TRP 11 HZ2 -0.01 0.11 -0.25 -0.04 7.44 7.24 1b56A1 TRP 11 HZ3 0.03 0.13 0.14 -0.04 7.13 7.39 1b56A1 TRP 11 HH2 0.01 0.03 -0.10 -0.04 7.19 7.09 1b56A1 ARG 12 H 0.30 0.76 0.28 -0.55 8.46 9.26 1b56A1 ARG 12 HA 0.24 0.22 1.06 -0.75 4.34 5.10 1b56A1 ARG 12 HB2 0.07 0.09 0.06 -0.04 1.90 2.07 1b56A1 ARG 12 HB3 0.08 -0.05 -0.00 -0.04 1.80 1.79 1b56A1 ARG 12 HG2 0.07 0.08 0.00 -0.04 1.67 1.78 1b56A1 ARG 12 HG3 0.10 -0.15 0.07 -0.04 1.67 1.65 1b56A1 ARG 12 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1b56A1 ARG 12 HD3 0.03 0.08 -0.07 -0.04 3.22 3.22 1b56A1 LEU 13 H 0.05 0.42 0.17 -0.55 8.37 8.46 1b56A1 LEU 13 HA -0.67 0.11 0.69 -0.75 4.35 3.72 1b56A1 LEU 13 HB2 -0.44 0.03 0.07 -0.04 1.64 1.26 1b56A1 LEU 13 HB3 -0.15 0.00 0.14 -0.04 1.64 1.59 1b56A1 LEU 13 HG -0.25 -0.05 -0.29 -0.04 1.64 1.00 1b56A1 LEU 13 HD13 -0.64 0.02 -0.01 -0.04 0.93 0.25 1b56A1 LEU 13 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 1b56A1 VAL 14 H -0.19 0.65 0.53 -0.55 8.24 8.68 1b56A1 VAL 14 HA -0.05 0.21 1.01 -0.75 4.13 4.55 1b56A1 VAL 14 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1b56A1 VAL 14 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 1b56A1 VAL 14 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 1b56A1 ASP 15 H -0.17 0.28 0.35 -0.55 8.40 8.32 1b56A1 ASP 15 HA -0.06 0.15 0.66 -0.75 4.63 4.62 1b56A1 ASP 15 HB2 -0.04 0.11 -0.19 -0.04 2.71 2.55 1b56A1 ASP 15 HB3 -0.05 -0.08 0.02 -0.04 2.70 2.55 1b56A1 SER 16 H -0.05 0.30 0.27 -0.55 8.46 8.43 1b56A1 SER 16 HA -0.10 0.18 0.98 -0.75 4.49 4.80 1b56A1 SER 16 HB2 -0.13 0.09 -0.07 -0.04 3.95 3.80 1b56A1 SER 16 HB3 -0.02 0.05 0.06 -0.04 3.93 3.99 1b56A1 LYS 17 H -0.00 0.22 0.15 -0.55 8.42 8.23 1b56A1 LYS 17 HA 0.03 0.07 0.73 -0.75 4.32 4.40 1b56A1 LYS 17 HB2 0.00 0.15 -0.12 -0.04 1.87 1.86 1b56A1 LYS 17 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 1b56A1 LYS 17 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.29 1b56A1 LYS 17 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1b56A1 LYS 17 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1b56A1 LYS 17 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1b56A1 LYS 17 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1b56A1 LYS 17 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1b56A1 GLY 18 H 0.06 0.23 0.18 -0.55 8.43 8.35 1b56A1 GLY 18 HA2 0.07 0.03 0.43 -0.51 4.01 4.03 1b56A1 GLY 18 HA3 0.07 0.33 0.57 -0.51 4.01 4.46 1b56A1 PHE 19 H 0.21 0.07 -0.58 -0.55 8.34 7.48 1b56A1 PHE 19 HA 0.06 0.10 0.31 -0.75 4.62 4.33 1b56A1 PHE 19 HB2 0.00 -0.01 -0.00 -0.04 3.15 3.10 1b56A1 PHE 19 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1b56A1 PHE 19 HD2 0.02 0.04 -0.14 -0.04 7.28 7.16 1b56A1 PHE 19 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 1b56A1 PHE 19 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.24 1b56A1 ASP 20 H 0.10 0.08 -0.19 -0.55 8.40 7.84 1b56A1 ASP 20 HA -0.13 0.11 0.36 -0.75 4.63 4.22 1b56A1 ASP 20 HB2 0.02 0.06 0.06 -0.04 2.71 2.80 1b56A1 ASP 20 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 1b56A1 GLU 21 H 0.05 0.11 -0.35 -0.55 8.60 7.86 1b56A1 GLU 21 HA 0.01 0.07 0.43 -0.75 4.29 4.05 1b56A1 GLU 21 HB2 0.07 0.19 0.17 -0.04 2.09 2.48 1b56A1 GLU 21 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 1b56A1 GLU 21 HG2 0.03 -0.11 0.03 -0.04 2.34 2.26 1b56A1 GLU 21 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1b56A1 TYR 22 H 0.15 0.44 -0.19 -0.55 8.29 8.14 1b56A1 TYR 22 HA 0.01 0.10 0.34 -0.75 4.56 4.25 1b56A1 TYR 22 HB2 0.06 0.11 -0.16 -0.04 3.06 3.03 1b56A1 TYR 22 HB3 -0.02 0.08 0.09 -0.04 2.98 3.08 1b56A1 TYR 22 HD2 0.02 0.08 -0.20 -0.04 7.15 7.01 1b56A1 TYR 22 HE2 0.08 0.01 -0.32 -0.04 6.85 6.58 1b56A1 MET 23 H -0.10 0.57 -0.06 -0.55 8.47 8.33 1b56A1 MET 23 HA -0.24 -0.02 0.30 -0.75 4.52 3.81 1b56A1 MET 23 HB2 -0.20 0.11 0.06 -0.04 2.15 2.08 1b56A1 MET 23 HB3 -0.19 -0.06 -0.03 -0.04 2.03 1.72 1b56A1 MET 23 HG2 -0.45 -0.07 -0.03 -0.04 2.63 2.04 1b56A1 MET 23 HG3 -0.75 0.32 0.02 -0.04 2.56 2.11 1b56A1 MET 23 HE3 -0.34 -0.00 -0.19 -0.04 2.10 1.52 1b56A1 LYS 24 H -0.08 0.40 -0.46 -0.55 8.42 7.72 1b56A1 LYS 24 HA -0.06 0.05 0.33 -0.75 4.32 3.89 1b56A1 LYS 24 HB2 -0.03 0.17 0.17 -0.04 1.87 2.14 1b56A1 LYS 24 HB3 -0.03 -0.02 -0.05 -0.04 1.79 1.65 1b56A1 LYS 24 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1b56A1 LYS 24 HG3 -0.04 0.09 0.05 -0.04 1.46 1.52 1b56A1 LYS 24 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1b56A1 LYS 24 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1b56A1 LYS 24 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1b56A1 LYS 24 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1b56A1 GLU 25 H -0.07 0.49 -0.17 -0.55 8.60 8.30 1b56A1 GLU 25 HA -0.04 -0.01 0.40 -0.75 4.29 3.89 1b56A1 GLU 25 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 1b56A1 GLU 25 HB3 -0.13 0.10 0.19 -0.04 1.99 2.11 1b56A1 GLU 25 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 1b56A1 GLU 25 HG3 -0.04 -0.04 -0.15 -0.04 2.34 2.07 1b56A1 LEU 26 H -0.21 0.46 -0.32 -0.55 8.37 7.76 1b56A1 LEU 26 HA 0.03 0.03 0.41 -0.75 4.35 4.06 1b56A1 LEU 26 HB2 -0.18 0.06 0.08 -0.04 1.64 1.56 1b56A1 LEU 26 HB3 -0.12 -0.07 -0.04 -0.04 1.64 1.36 1b56A1 LEU 26 HG -0.73 0.12 -0.16 -0.04 1.64 0.83 1b56A1 LEU 26 HD13 -0.23 -0.04 -0.12 -0.04 0.93 0.50 1b56A1 LEU 26 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 1b56A1 GLY 27 H -0.07 0.39 -0.21 -0.55 8.43 7.99 1b56A1 GLY 27 HA2 -0.02 0.08 0.25 -0.51 4.01 3.81 1b56A1 GLY 27 HA3 -0.00 0.12 0.78 -0.51 4.01 4.40 1b56A1 VAL 28 H -0.08 0.32 0.05 -0.55 8.24 7.98 1b56A1 VAL 28 HA -0.05 0.02 0.37 -0.75 4.13 3.72 1b56A1 VAL 28 HB -0.10 0.01 0.01 -0.04 2.12 2.00 1b56A1 VAL 28 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.73 1b56A1 VAL 28 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.76 1b56A1 GLY 29 H -0.03 0.09 0.17 -0.55 8.43 8.12 1b56A1 GLY 29 HA2 -0.02 0.21 0.52 -0.51 4.01 4.21 1b56A1 GLY 29 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1b56A1 ILE 30 H -0.02 0.22 0.14 -0.55 8.25 8.04 1b56A1 ILE 30 HA -0.02 0.10 0.18 -0.75 4.18 3.68 1b56A1 ILE 30 HB -0.01 0.05 -0.12 -0.04 1.89 1.78 1b56A1 ILE 30 HG12 -0.01 0.08 0.04 -0.04 1.49 1.56 1b56A1 ILE 30 HG13 -0.01 0.00 0.15 -0.04 1.21 1.31 1b56A1 ILE 30 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 1b56A1 ILE 30 HD13 -0.01 -0.06 0.05 -0.04 0.88 0.82 1b56A1 ALA 31 H -0.01 0.11 -0.13 -0.55 8.40 7.82 1b56A1 ALA 31 HA -0.00 0.10 0.40 -0.75 4.34 4.08 1b56A1 ALA 31 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1b56A1 LEU 32 H -0.01 0.13 -0.19 -0.55 8.37 7.75 1b56A1 LEU 32 HA 0.00 0.10 0.39 -0.75 4.35 4.09 1b56A1 LEU 32 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 1b56A1 LEU 32 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.55 1b56A1 LEU 32 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 1b56A1 LEU 32 HD13 -0.01 -0.05 0.02 -0.04 0.93 0.85 1b56A1 LEU 32 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1b56A1 ARG 33 H -0.03 0.55 -0.18 -0.55 8.46 8.26 1b56A1 ARG 33 HA -0.08 -0.00 0.30 -0.75 4.34 3.81 1b56A1 ARG 33 HB2 -0.03 -0.05 -0.11 -0.04 1.90 1.67 1b56A1 ARG 33 HB3 -0.04 -0.02 -0.12 -0.04 1.80 1.58 1b56A1 ARG 33 HG2 -0.10 -0.12 -0.15 -0.04 1.67 1.26 1b56A1 ARG 33 HG3 -0.06 0.21 -0.45 -0.04 1.67 1.34 1b56A1 ARG 33 HD2 -0.08 -0.03 -0.05 -0.04 3.22 3.02 1b56A1 ARG 33 HD3 -0.07 0.08 -0.19 -0.04 3.22 3.00 1b56A1 LYS 34 H -0.01 0.73 -0.29 -0.55 8.42 8.30 1b56A1 LYS 34 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1b56A1 LYS 34 HB2 0.01 0.14 0.12 -0.04 1.87 2.10 1b56A1 LYS 34 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 1b56A1 LYS 34 HG2 -0.00 0.07 0.01 -0.04 1.46 1.49 1b56A1 LYS 34 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.33 1b56A1 LYS 34 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1b56A1 LYS 34 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 1b56A1 LYS 34 HE2 0.00 0.00 -0.06 -0.04 2.99 2.90 1b56A1 LYS 34 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1b56A1 MET 35 H 0.02 0.41 -0.12 -0.55 8.47 8.23 1b56A1 MET 35 HA 0.03 0.03 0.34 -0.75 4.52 4.16 1b56A1 MET 35 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1b56A1 MET 35 HB3 0.03 0.04 0.17 -0.04 2.03 2.23 1b56A1 MET 35 HG2 0.05 -0.06 -0.31 -0.04 2.63 2.27 1b56A1 MET 35 HG3 0.03 -0.07 -0.00 -0.04 2.56 2.48 1b56A1 MET 35 HE3 0.04 -0.03 -0.11 -0.04 2.10 1.97 1b56A1 GLY 36 H 0.05 0.67 -0.13 -0.55 8.43 8.47 1b56A1 GLY 36 HA2 0.19 0.01 0.31 -0.51 4.01 4.01 1b56A1 GLY 36 HA3 0.19 0.01 0.24 -0.51 4.01 3.94 1b56A1 ALA 37 H 0.07 0.53 -0.23 -0.55 8.40 8.23 1b56A1 ALA 37 HA 0.19 -0.07 0.30 -0.75 4.34 3.99 1b56A1 ALA 37 HB3 0.04 -0.03 0.09 -0.04 1.41 1.47 1b56A1 MET 38 H 0.07 0.30 -0.61 -0.55 8.47 7.67 1b56A1 MET 38 HA 0.04 0.20 1.04 -0.75 4.52 5.04 1b56A1 MET 38 HB2 0.02 -0.09 0.12 -0.04 2.15 2.16 1b56A1 MET 38 HB3 0.03 -0.05 -0.08 -0.04 2.03 1.88 1b56A1 MET 38 HG2 0.03 0.33 -0.01 -0.04 2.63 2.94 1b56A1 MET 38 HG3 0.03 -0.05 -0.19 -0.04 2.56 2.30 1b56A1 MET 38 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 1b56A1 ALA 39 H 0.07 0.41 0.05 -0.55 8.40 8.39 1b56A1 ALA 39 HA 0.03 -0.03 0.72 -0.75 4.34 4.31 1b56A1 ALA 39 HB3 0.06 -0.04 0.04 -0.04 1.41 1.43 1b56A1 LYS 40 H 0.02 0.07 0.08 -0.55 8.42 8.04 1b56A1 LYS 40 HA -0.01 0.18 0.77 -0.75 4.32 4.50 1b56A1 LYS 40 HB2 0.01 -0.09 0.24 -0.04 1.87 2.00 1b56A1 LYS 40 HB3 -0.00 0.05 0.19 -0.04 1.79 1.98 1b56A1 LYS 40 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.40 1b56A1 LYS 40 HG3 0.00 0.07 -0.29 -0.04 1.46 1.21 1b56A1 LYS 40 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1b56A1 LYS 40 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 1b56A1 LYS 40 HE2 0.01 -0.07 0.08 -0.04 2.99 2.97 1b56A1 LYS 40 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1b56A1 PRO 41 HA 0.06 0.20 0.66 -0.51 4.44 4.84 1b56A1 PRO 41 HB2 0.09 0.06 -0.04 -0.04 2.28 2.35 1b56A1 PRO 41 HB3 0.07 -0.05 -0.10 -0.04 2.02 1.90 1b56A1 PRO 41 HG2 0.15 -0.00 -0.12 -0.04 2.03 2.02 1b56A1 PRO 41 HG3 0.07 0.00 -0.10 -0.04 2.03 1.96 1b56A1 PRO 41 HD2 -0.01 0.16 0.01 -0.04 3.68 3.80 1b56A1 PRO 41 HD3 0.04 0.10 -0.43 -0.04 3.65 3.32 1b56A1 ASP 42 H 0.08 0.63 0.47 -0.55 8.40 9.04 1b56A1 ASP 42 HA 0.17 0.29 0.98 -0.75 4.63 5.32 1b56A1 ASP 42 HB2 0.05 0.01 0.24 -0.04 2.71 2.97 1b56A1 ASP 42 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.67 1b56A1 CYS 43 H 0.15 0.75 0.30 -0.55 8.50 9.15 1b56A1 CYS 43 HA -0.01 0.27 1.08 -0.75 4.58 5.18 1b56A1 CYS 43 HB2 -0.28 -0.02 -0.15 -0.04 2.97 2.48 1b56A1 CYS 43 HB3 -0.35 -0.02 0.09 -0.04 2.97 2.65 1b56A1 ILE 44 H 0.00 0.74 0.31 -0.55 8.25 8.76 1b56A1 ILE 44 HA 0.08 0.25 1.05 -0.75 4.18 4.80 1b56A1 ILE 44 HB -0.01 -0.05 0.17 -0.04 1.89 1.95 1b56A1 ILE 44 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.40 1b56A1 ILE 44 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.10 1b56A1 ILE 44 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1b56A1 ILE 44 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1b56A1 ILE 45 H 0.14 0.62 0.30 -0.55 8.25 8.76 1b56A1 ILE 45 HA -0.03 0.26 1.04 -0.75 4.18 4.71 1b56A1 ILE 45 HB 0.20 0.19 0.10 -0.04 1.89 2.34 1b56A1 ILE 45 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.19 1b56A1 ILE 45 HG13 0.07 0.00 -0.31 -0.04 1.21 0.93 1b56A1 ILE 45 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 1b56A1 ILE 45 HD13 -0.19 0.03 -0.10 -0.04 0.88 0.58 1b56A1 THR 46 H -0.03 0.60 0.29 -0.55 8.28 8.59 1b56A1 THR 46 HA 0.00 0.15 0.85 -0.75 4.39 4.64 1b56A1 THR 46 HB -0.02 0.03 0.05 -0.04 4.32 4.34 1b56A1 THR 46 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 1b56A1 CYS 47 H -0.02 0.22 0.17 -0.55 8.50 8.33 1b56A1 CYS 47 HA -0.03 0.24 1.03 -0.75 4.58 5.06 1b56A1 CYS 47 HB2 -0.03 0.08 -0.07 -0.04 2.97 2.91 1b56A1 CYS 47 HB3 -0.02 0.01 -0.19 -0.04 2.97 2.73 1b56A1 ASP 48 H -0.03 0.84 0.01 -0.55 8.40 8.68 1b56A1 ASP 48 HA -0.02 0.13 0.71 -0.75 4.63 4.70 1b56A1 ASP 48 HB2 -0.02 0.01 -0.21 -0.04 2.71 2.45 1b56A1 ASP 48 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.74 1b56A1 GLY 49 H -0.02 0.20 -0.02 -0.55 8.43 8.05 1b56A1 GLY 49 HA2 -0.02 0.06 0.38 -0.51 4.01 3.93 1b56A1 GLY 49 HA3 -0.02 0.05 0.53 -0.51 4.01 4.07 1b56A1 LYS 50 H -0.01 0.20 0.44 -0.55 8.42 8.49 1b56A1 LYS 50 HA -0.01 0.17 0.87 -0.75 4.32 4.60 1b56A1 LYS 50 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1b56A1 LYS 50 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 1b56A1 LYS 50 HG2 0.00 0.02 0.04 -0.04 1.46 1.49 1b56A1 LYS 50 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1b56A1 LYS 50 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1b56A1 LYS 50 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 1b56A1 LYS 50 HE2 0.02 -0.04 0.07 -0.04 2.99 2.99 1b56A1 LYS 50 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1b56A1 ASN 51 H -0.02 0.29 0.27 -0.55 8.53 8.53 1b56A1 ASN 51 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.87 1b56A1 ASN 51 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1b56A1 ASN 51 HA -0.03 0.17 0.73 -0.75 4.76 4.87 1b56A1 ASN 51 HB2 -0.02 -0.03 0.19 -0.04 2.88 2.98 1b56A1 ASN 51 HB3 -0.02 -0.00 0.14 -0.04 2.79 2.87 1b56A1 LEU 52 H -0.04 0.55 0.39 -0.55 8.37 8.72 1b56A1 LEU 52 HA -0.03 0.15 0.88 -0.75 4.35 4.59 1b56A1 LEU 52 HB2 0.00 0.01 -0.32 -0.04 1.64 1.29 1b56A1 LEU 52 HB3 0.01 0.00 0.00 -0.04 1.64 1.62 1b56A1 LEU 52 HG -0.02 0.14 -0.07 -0.04 1.64 1.64 1b56A1 LEU 52 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.74 1b56A1 LEU 52 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.56 1b56A1 THR 53 H -0.07 0.65 0.33 -0.55 8.28 8.64 1b56A1 THR 53 HA -0.20 0.31 1.19 -0.75 4.39 4.94 1b56A1 THR 53 HB -0.08 -0.05 0.05 -0.04 4.32 4.20 1b56A1 THR 53 HG23 -0.12 0.01 -0.17 -0.04 1.22 0.90 1b56A1 ILE 54 H -0.55 0.57 0.27 -0.55 8.25 7.99 1b56A1 ILE 54 HA -0.18 0.30 1.01 -0.75 4.18 4.55 1b56A1 ILE 54 HB -0.92 -0.06 0.08 -0.04 1.89 0.95 1b56A1 ILE 54 HG12 -0.13 0.08 -0.10 -0.04 1.49 1.31 1b56A1 ILE 54 HG13 -0.25 -0.08 -0.50 -0.04 1.21 0.34 1b56A1 ILE 54 HG23 -0.13 -0.00 -0.19 -0.04 0.93 0.57 1b56A1 ILE 54 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1b56A1 LYS 55 H -0.10 0.83 0.31 -0.55 8.42 8.90 1b56A1 LYS 55 HA -0.08 0.18 1.19 -0.75 4.32 4.86 1b56A1 LYS 55 HB2 -0.06 -0.06 -0.03 -0.04 1.87 1.68 1b56A1 LYS 55 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.81 1b56A1 LYS 55 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.16 1b56A1 LYS 55 HG3 -0.02 0.11 0.06 -0.04 1.46 1.57 1b56A1 LYS 55 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 1b56A1 LYS 55 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1b56A1 LYS 55 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 1b56A1 LYS 55 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1b56A1 THR 56 H -0.01 0.72 0.34 -0.55 8.28 8.78 1b56A1 THR 56 HA 0.02 0.34 1.11 -0.75 4.39 5.10 1b56A1 THR 56 HB 0.04 -0.14 0.13 -0.04 4.32 4.31 1b56A1 THR 56 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 1b56A1 GLU 57 H 0.04 0.66 0.40 -0.55 8.60 9.16 1b56A1 GLU 57 HA 0.03 0.20 1.18 -0.75 4.29 4.94 1b56A1 GLU 57 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 1b56A1 GLU 57 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1b56A1 GLU 57 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1b56A1 GLU 57 HG3 0.01 -0.03 -0.35 -0.04 2.34 1.93 1b56A1 SER 58 H 0.03 0.50 0.27 -0.55 8.46 8.72 1b56A1 SER 58 HA 0.03 0.12 0.56 -0.75 4.49 4.45 1b56A1 SER 58 HB2 0.04 -0.09 0.08 -0.04 3.95 3.93 1b56A1 SER 58 HB3 0.05 0.06 -0.21 -0.04 3.93 3.79 1b56A1 THR 59 H 0.02 0.17 0.15 -0.55 8.28 8.08 1b56A1 THR 59 HA 0.02 0.14 0.52 -0.75 4.39 4.31 1b56A1 THR 59 HB 0.01 0.05 0.07 -0.04 4.32 4.41 1b56A1 THR 59 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 1b56A1 LEU 60 H 0.03 0.02 -0.04 -0.55 8.37 7.83 1b56A1 LEU 60 HA 0.02 0.13 0.40 -0.75 4.35 4.15 1b56A1 LEU 60 HB2 0.03 -0.03 0.04 -0.04 1.64 1.64 1b56A1 LEU 60 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1b56A1 LEU 60 HG 0.02 -0.06 -0.00 -0.04 1.64 1.56 1b56A1 LEU 60 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 1b56A1 LEU 60 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1b56A1 LYS 61 H 0.03 0.04 -0.65 -0.55 8.42 7.29 1b56A1 LYS 61 HA 0.03 0.09 0.30 -0.75 4.32 3.98 1b56A1 LYS 61 HB2 0.04 0.24 -0.02 -0.04 1.87 2.08 1b56A1 LYS 61 HB3 0.05 -0.09 -0.27 -0.04 1.79 1.44 1b56A1 LYS 61 HG2 0.05 -0.04 -0.13 -0.04 1.46 1.30 1b56A1 LYS 61 HG3 0.05 -0.06 -0.41 -0.04 1.46 1.00 1b56A1 LYS 61 HD2 0.04 0.01 -0.13 -0.04 1.69 1.56 1b56A1 LYS 61 HD3 0.03 -0.32 0.06 -0.04 1.68 1.40 1b56A1 LYS 61 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1b56A1 LYS 61 HE3 0.02 0.10 0.11 -0.04 2.99 3.18 1b56A1 THR 62 H 0.03 0.23 0.08 -0.55 8.28 8.06 1b56A1 THR 62 HA 0.03 0.30 0.88 -0.75 4.39 4.85 1b56A1 THR 62 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 1b56A1 THR 62 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1b56A1 THR 63 H 0.03 0.43 0.31 -0.55 8.28 8.50 1b56A1 THR 63 HA 0.05 0.21 0.92 -0.75 4.39 4.82 1b56A1 THR 63 HB 0.07 -0.05 -0.00 -0.04 4.32 4.31 1b56A1 THR 63 HG23 0.10 -0.02 0.04 -0.04 1.22 1.31 1b56A1 GLN 64 H 0.08 0.27 0.21 -0.55 8.47 8.49 1b56A1 GLN 64 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1b56A1 GLN 64 HE22 -0.05 -0.01 -0.15 -0.04 7.69 7.44 1b56A1 GLN 64 HA -0.05 0.26 0.76 -0.75 4.36 4.57 1b56A1 GLN 64 HB2 -0.01 0.11 -0.01 -0.04 2.15 2.19 1b56A1 GLN 64 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1b56A1 GLN 64 HG2 -0.04 0.00 -0.31 -0.04 2.40 2.01 1b56A1 GLN 64 HG3 -0.09 0.02 -0.07 -0.04 2.39 2.21 1b56A1 PHE 65 H -0.31 0.51 0.33 -0.55 8.34 8.31 1b56A1 PHE 65 HA 0.02 0.14 0.70 -0.75 4.62 4.73 1b56A1 PHE 65 HB2 0.16 0.05 0.12 -0.04 3.15 3.44 1b56A1 PHE 65 HB3 0.10 0.02 -0.16 -0.04 3.06 2.98 1b56A1 PHE 65 HD2 0.01 0.05 -0.38 -0.04 7.28 6.92 1b56A1 PHE 65 HE2 0.09 -0.01 -0.20 -0.04 7.38 7.21 1b56A1 PHE 65 HZ 0.10 -0.01 -0.17 -0.04 7.32 7.21 1b56A1 SER 66 H 0.13 0.23 0.23 -0.55 8.46 8.51 1b56A1 SER 66 HA -0.09 0.36 1.16 -0.75 4.49 5.17 1b56A1 SER 66 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.89 1b56A1 SER 66 HB3 -0.07 -0.01 0.02 -0.04 3.93 3.83 1b56A1 CYS 67 H -0.10 0.64 0.40 -0.55 8.50 8.89 1b56A1 CYS 67 HA -0.45 0.10 0.56 -0.75 4.58 4.03 1b56A1 CYS 67 HB2 -0.41 0.11 0.05 -0.04 2.97 2.67 1b56A1 CYS 67 HB3 -1.24 0.07 -0.24 -0.04 2.97 1.52 1b56A1 THR 68 H -0.11 0.24 0.17 -0.55 8.28 8.04 1b56A1 THR 68 HA -0.02 0.22 0.88 -0.75 4.39 4.72 1b56A1 THR 68 HB 0.01 -0.00 0.11 -0.04 4.32 4.39 1b56A1 THR 68 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1b56A1 LEU 69 H 0.02 0.52 0.24 -0.55 8.37 8.61 1b56A1 LEU 69 HA 0.08 0.22 0.53 -0.75 4.35 4.42 1b56A1 LEU 69 HB2 0.04 0.00 0.24 -0.04 1.64 1.88 1b56A1 LEU 69 HB3 0.07 -0.03 0.15 -0.04 1.64 1.79 1b56A1 LEU 69 HG 0.12 -0.12 -0.05 -0.04 1.64 1.54 1b56A1 LEU 69 HD13 0.06 0.06 -0.08 -0.04 0.93 0.93 1b56A1 LEU 69 HD23 0.08 -0.00 0.08 -0.04 0.89 1.00 1b56A1 GLY 70 H 0.08 0.52 0.41 -0.55 8.43 8.90 1b56A1 GLY 70 HA2 0.06 -0.03 0.37 -0.51 4.01 3.90 1b56A1 GLY 70 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 1b56A1 GLU 71 H 0.08 0.49 -0.37 -0.55 8.60 8.25 1b56A1 GLU 71 HA 0.07 0.13 1.04 -0.75 4.29 4.78 1b56A1 GLU 71 HB2 0.05 -0.00 -0.02 -0.04 2.09 2.07 1b56A1 GLU 71 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 1b56A1 GLU 71 HG2 0.10 0.24 -0.02 -0.04 2.34 2.62 1b56A1 GLU 71 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 1b56A1 LYS 72 H 0.09 0.10 0.21 -0.55 8.42 8.26 1b56A1 LYS 72 HA 0.14 0.31 0.71 -0.75 4.32 4.72 1b56A1 LYS 72 HB2 0.05 -0.01 0.06 -0.04 1.87 1.93 1b56A1 LYS 72 HB3 0.06 -0.05 0.13 -0.04 1.79 1.88 1b56A1 LYS 72 HG2 0.02 -0.04 -0.20 -0.04 1.46 1.20 1b56A1 LYS 72 HG3 -0.03 0.08 -0.04 -0.04 1.46 1.43 1b56A1 LYS 72 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1b56A1 LYS 72 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 1b56A1 LYS 72 HE2 0.03 0.09 -0.15 -0.04 2.99 2.92 1b56A1 LYS 72 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 1b56A1 PHE 73 H -0.12 0.63 0.42 -0.55 8.34 8.72 1b56A1 PHE 73 HA 0.01 0.08 0.69 -0.75 4.62 4.65 1b56A1 PHE 73 HB2 0.01 -0.03 0.13 -0.04 3.15 3.22 1b56A1 PHE 73 HB3 0.02 0.07 -0.19 -0.04 3.06 2.92 1b56A1 PHE 73 HD2 -0.01 0.16 -0.14 -0.04 7.28 7.26 1b56A1 PHE 73 HE2 -0.17 -0.09 -0.23 -0.04 7.38 6.85 1b56A1 PHE 73 HZ -0.50 -0.05 -0.24 -0.04 7.32 6.49 1b56A1 GLU 74 H 0.15 0.14 0.20 -0.55 8.60 8.54 1b56A1 GLU 74 HA -0.11 0.35 0.86 -0.75 4.29 4.63 1b56A1 GLU 74 HB2 0.01 -0.01 0.10 -0.04 2.09 2.16 1b56A1 GLU 74 HB3 0.05 -0.02 0.22 -0.04 1.99 2.20 1b56A1 GLU 74 HG2 -0.00 -0.02 -0.43 -0.04 2.34 1.84 1b56A1 GLU 74 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 1b56A1 GLU 75 H -0.24 0.65 0.43 -0.55 8.60 8.90 1b56A1 GLU 75 HA 0.00 0.19 0.92 -0.75 4.29 4.64 1b56A1 GLU 75 HB2 -0.53 0.05 -0.09 -0.04 2.09 1.47 1b56A1 GLU 75 HB3 -0.37 -0.05 0.06 -0.04 1.99 1.58 1b56A1 GLU 75 HG2 -0.17 -0.06 -0.60 -0.04 2.34 1.47 1b56A1 GLU 75 HG3 -0.17 0.05 -0.19 -0.04 2.34 1.99 1b56A1 THR 76 H 0.02 0.22 0.11 -0.55 8.28 8.08 1b56A1 THR 76 HA -0.06 0.33 0.93 -0.75 4.39 4.84 1b56A1 THR 76 HB 0.03 -0.02 0.20 -0.04 4.32 4.49 1b56A1 THR 76 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 1b56A1 THR 77 H -0.12 0.68 0.09 -0.55 8.28 8.38 1b56A1 THR 77 HA -0.02 0.08 0.43 -0.75 4.39 4.12 1b56A1 THR 77 HB -0.10 -0.07 -0.00 -0.04 4.32 4.10 1b56A1 THR 77 HG23 -0.20 0.05 -0.13 -0.04 1.22 0.91 1b56A1 ALA 78 H 0.03 0.15 0.09 -0.55 8.40 8.13 1b56A1 ALA 78 HA 0.02 0.15 0.29 -0.75 4.34 4.04 1b56A1 ALA 78 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1b56A1 ASP 79 H -0.05 -0.02 -0.47 -0.55 8.40 7.32 1b56A1 ASP 79 HA -0.03 0.21 0.70 -0.75 4.63 4.76 1b56A1 ASP 79 HB2 -0.07 0.01 0.07 -0.04 2.71 2.68 1b56A1 ASP 79 HB3 -0.05 -0.02 -0.05 -0.04 2.70 2.54 1b56A1 GLY 80 H -0.06 0.60 -0.38 -0.55 8.43 8.04 1b56A1 GLY 80 HA2 -0.05 0.07 0.19 -0.51 4.01 3.70 1b56A1 GLY 80 HA3 -0.05 0.14 0.60 -0.51 4.01 4.19 1b56A1 ARG 81 H -0.17 -0.06 -0.11 -0.55 8.46 7.57 1b56A1 ARG 81 HA -0.19 0.17 0.63 -0.75 4.34 4.20 1b56A1 ARG 81 HB2 -0.46 -0.14 -0.02 -0.04 1.90 1.23 1b56A1 ARG 81 HB3 -0.63 0.10 -0.18 -0.04 1.80 1.05 1b56A1 ARG 81 HG2 -0.49 0.07 -0.08 -0.04 1.67 1.13 1b56A1 ARG 81 HG3 -0.35 -0.01 -0.20 -0.04 1.67 1.07 1b56A1 ARG 81 HD2 -2.29 0.00 -0.14 -0.04 3.22 0.75 1b56A1 ARG 81 HD3 -0.83 0.11 -0.11 -0.04 3.22 2.34 1b56A1 LYS 82 H -0.11 0.20 0.20 -0.55 8.42 8.16 1b56A1 LYS 82 HA -0.08 0.26 0.84 -0.75 4.32 4.59 1b56A1 LYS 82 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.95 1b56A1 LYS 82 HB3 -0.02 0.00 0.05 -0.04 1.79 1.77 1b56A1 LYS 82 HG2 -0.04 0.04 -0.08 -0.04 1.46 1.34 1b56A1 LYS 82 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1b56A1 LYS 82 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1b56A1 LYS 82 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 1b56A1 LYS 82 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.91 1b56A1 LYS 82 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1b56A1 THR 83 H -0.13 0.50 0.31 -0.55 8.28 8.41 1b56A1 THR 83 HA 0.03 0.28 0.95 -0.75 4.39 4.90 1b56A1 THR 83 HB -0.01 -0.08 -0.03 -0.04 4.32 4.16 1b56A1 THR 83 HG23 -0.35 0.03 -0.43 -0.04 1.22 0.43 1b56A1 GLN 84 H 0.01 0.71 0.33 -0.55 8.47 8.97 1b56A1 GLN 84 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 1b56A1 GLN 84 HE22 -0.01 -0.03 -0.21 -0.04 7.69 7.41 1b56A1 GLN 84 HA -0.13 0.18 0.80 -0.75 4.36 4.46 1b56A1 GLN 84 HB2 0.00 0.00 0.29 -0.04 2.15 2.41 1b56A1 GLN 84 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1b56A1 GLN 84 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1b56A1 GLN 84 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1b56A1 THR 85 H -0.51 0.63 0.28 -0.55 8.28 8.13 1b56A1 THR 85 HA -0.18 0.46 1.06 -0.75 4.39 4.97 1b56A1 THR 85 HB -1.51 0.02 0.01 -0.04 4.32 2.80 1b56A1 THR 85 HG23 -0.22 -0.00 -0.27 -0.04 1.22 0.69 1b56A1 VAL 86 H 0.01 0.61 0.31 -0.55 8.24 8.62 1b56A1 VAL 86 HA 0.20 0.27 0.63 -0.75 4.13 4.48 1b56A1 VAL 86 HB 0.10 -0.06 0.00 -0.04 2.12 2.12 1b56A1 VAL 86 HG13 0.09 0.01 -0.27 -0.04 0.97 0.77 1b56A1 VAL 86 HG23 0.07 0.02 -0.21 -0.04 0.95 0.78 1b56A1 CYS 87 H 0.23 0.32 0.12 -0.55 8.50 8.62 1b56A1 CYS 87 HA 0.15 0.42 1.02 -0.75 4.58 5.42 1b56A1 CYS 87 HB2 0.19 -0.01 -0.04 -0.04 2.97 3.08 1b56A1 CYS 87 HB3 0.18 -0.01 -0.09 -0.04 2.97 3.01 1b56A1 ASN 88 H 0.09 0.60 0.27 -0.55 8.53 8.95 1b56A1 ASN 88 HD21 0.04 0.04 0.02 -0.04 7.03 7.08 1b56A1 ASN 88 HD22 0.04 0.02 -0.01 -0.04 7.74 7.74 1b56A1 ASN 88 HA 0.11 0.02 0.70 -0.75 4.76 4.82 1b56A1 ASN 88 HB2 0.06 0.01 -0.24 -0.04 2.88 2.67 1b56A1 ASN 88 HB3 0.04 0.01 0.02 -0.04 2.79 2.81 1b56A1 PHE 89 H 0.20 0.16 0.13 -0.55 8.34 8.27 1b56A1 PHE 89 HA 0.02 0.28 0.92 -0.75 4.62 5.08 1b56A1 PHE 89 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1b56A1 PHE 89 HB3 0.01 -0.01 0.21 -0.04 3.06 3.23 1b56A1 PHE 89 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.05 1b56A1 PHE 89 HE2 -0.00 0.05 -0.23 -0.04 7.38 7.16 1b56A1 PHE 89 HZ 0.00 0.21 -0.35 -0.04 7.32 7.14 1b56A1 THR 90 H -0.30 0.58 0.37 -0.55 8.28 8.38 1b56A1 THR 90 HA -0.05 0.13 0.87 -0.75 4.39 4.59 1b56A1 THR 90 HB -0.02 0.02 -0.16 -0.04 4.32 4.12 1b56A1 THR 90 HG23 -0.07 0.05 -0.05 -0.04 1.22 1.11 1b56A1 ASP 91 H -0.06 0.17 0.14 -0.55 8.40 8.11 1b56A1 ASP 91 HA -0.05 0.04 0.32 -0.75 4.63 4.20 1b56A1 GLY 92 H -0.25 -0.01 -0.56 -0.55 8.43 7.07 1b56A1 GLY 92 HA2 -0.00 -0.00 0.20 -0.51 4.01 3.70 1b56A1 GLY 92 HA3 -0.05 0.14 0.61 -0.51 4.01 4.20 1b56A1 ALA 93 H -0.65 0.49 -0.06 -0.55 8.40 7.63 1b56A1 ALA 93 HA -0.25 0.18 0.88 -0.75 4.34 4.40 1b56A1 ALA 93 HB3 -0.15 0.02 -0.17 -0.04 1.41 1.07 1b56A1 LEU 94 H -0.08 0.74 0.33 -0.55 8.37 8.81 1b56A1 LEU 94 HA 0.02 0.03 0.77 -0.75 4.35 4.42 1b56A1 LEU 94 HB2 0.19 0.01 0.06 -0.04 1.64 1.86 1b56A1 LEU 94 HB3 0.04 -0.00 0.18 -0.04 1.64 1.82 1b56A1 LEU 94 HG 0.10 0.01 -0.31 -0.04 1.64 1.39 1b56A1 LEU 94 HD13 0.19 -0.01 -0.16 -0.04 0.93 0.91 1b56A1 LEU 94 HD23 0.08 0.00 -0.14 -0.04 0.89 0.79 1b56A1 VAL 95 H 0.01 0.46 0.25 -0.55 8.24 8.41 1b56A1 VAL 95 HA 0.01 0.24 1.09 -0.75 4.13 4.71 1b56A1 VAL 95 HB 0.01 -0.00 0.22 -0.04 2.12 2.31 1b56A1 VAL 95 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1b56A1 VAL 95 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.74 1b56A1 GLN 96 H 0.06 0.77 0.30 -0.55 8.47 9.05 1b56A1 GLN 96 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.77 1b56A1 GLN 96 HE22 -0.20 -0.00 -0.17 -0.04 7.69 7.27 1b56A1 GLN 96 HA 0.11 0.26 1.02 -0.75 4.36 5.00 1b56A1 GLN 96 HB2 0.13 -0.02 -0.04 -0.04 2.15 2.19 1b56A1 GLN 96 HB3 0.08 -0.03 0.26 -0.04 2.02 2.29 1b56A1 GLN 96 HG2 -0.00 -0.03 -0.22 -0.04 2.40 2.11 1b56A1 GLN 96 HG3 0.05 0.03 -0.14 -0.04 2.39 2.29 1b56A1 HIS 97 H 0.15 0.58 0.25 -0.55 8.41 8.84 1b56A1 HIS 97 HA 0.04 0.13 0.90 -0.75 4.63 4.95 1b56A1 HIS 97 HB2 0.02 -0.05 0.05 -0.04 3.26 3.24 1b56A1 HIS 97 HB3 0.02 -0.02 0.16 -0.04 3.20 3.31 1b56A1 HIS 97 HD2 0.03 -0.06 -0.05 -0.04 6.97 6.84 1b56A1 HIS 97 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.62 1b56A1 GLN 98 H -0.21 0.77 0.50 -0.55 8.47 8.98 1b56A1 GLN 98 HE21 -0.06 -0.05 -0.14 -0.04 6.97 6.68 1b56A1 GLN 98 HE22 -0.12 0.00 -0.16 -0.04 7.69 7.37 1b56A1 GLN 98 HA -0.09 0.19 0.85 -0.75 4.36 4.56 1b56A1 GLN 98 HB2 0.10 -0.00 -0.01 -0.04 2.15 2.19 1b56A1 GLN 98 HB3 0.02 -0.06 -0.10 -0.04 2.02 1.84 1b56A1 GLN 98 HG2 -0.15 -0.03 -0.21 -0.04 2.40 1.98 1b56A1 GLN 98 HG3 -0.05 0.08 -0.26 -0.04 2.39 2.12 1b56A1 GLU 99 H 0.06 0.13 0.13 -0.55 8.60 8.38 1b56A1 GLU 99 HA 0.03 0.31 0.92 -0.75 4.29 4.79 1b56A1 GLU 99 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 1b56A1 GLU 99 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1b56A1 GLU 99 HG2 -0.08 0.17 -0.01 -0.04 2.34 2.38 1b56A1 GLU 99 HG3 0.10 0.02 -0.23 -0.04 2.34 2.20 1b56A1 TRP 100 H -0.14 0.75 0.24 -0.55 7.97 8.27 1b56A1 TRP 100 HE1 -0.05 0.09 -0.07 -0.04 10.20 10.12 1b56A1 TRP 100 HA -0.05 0.05 0.58 -0.75 4.62 4.44 1b56A1 TRP 100 HB2 -0.05 0.10 0.21 -0.04 3.23 3.45 1b56A1 TRP 100 HB3 -0.07 -0.01 -0.12 -0.04 3.23 2.98 1b56A1 TRP 100 HD1 -0.04 0.01 -0.13 -0.04 7.22 7.01 1b56A1 TRP 100 HE3 -0.10 -0.15 -0.41 -0.04 7.59 6.89 1b56A1 TRP 100 HZ2 -0.09 0.13 -0.05 -0.04 7.44 7.39 1b56A1 TRP 100 HZ3 -0.08 -0.03 -0.41 -0.04 7.13 6.56 1b56A1 TRP 100 HH2 -0.09 0.05 -0.19 -0.04 7.19 6.92 1b56A1 ASP 101 H 0.06 0.18 0.17 -0.55 8.40 8.26 1b56A1 ASP 101 HA -0.06 0.04 0.39 -0.75 4.63 4.24 1b56A1 ASP 101 HB2 -0.22 0.08 -0.13 -0.04 2.71 2.40 1b56A1 ASP 101 HB3 -0.08 0.05 0.23 -0.04 2.70 2.86 1b56A1 GLY 102 H -0.17 0.03 -0.32 -0.55 8.43 7.42 1b56A1 GLY 102 HA2 -0.14 -0.03 0.31 -0.51 4.01 3.64 1b56A1 GLY 102 HA3 -0.17 0.11 0.49 -0.51 4.01 3.93 1b56A1 LYS 103 H -0.67 0.49 -0.36 -0.55 8.42 7.33 1b56A1 LYS 103 HA -0.43 0.10 0.78 -0.75 4.32 4.02 1b56A1 LYS 103 HB2 -2.25 0.05 0.05 -0.04 1.87 -0.32 1b56A1 LYS 103 HB3 -1.02 -0.01 0.09 -0.04 1.79 0.81 1b56A1 LYS 103 HG2 -0.51 0.12 -0.04 -0.04 1.46 0.99 1b56A1 LYS 103 HG3 -0.45 0.02 0.01 -0.04 1.46 1.00 1b56A1 LYS 103 HD2 -0.22 0.02 0.03 -0.04 1.69 1.48 1b56A1 LYS 103 HD3 -0.31 -0.02 0.06 -0.04 1.68 1.37 1b56A1 LYS 103 HE2 -0.20 0.02 -0.09 -0.04 2.99 2.68 1b56A1 LYS 103 HE3 -0.15 0.00 0.00 -0.04 2.99 2.81 1b56A1 GLU 104 H -0.35 0.22 0.26 -0.55 8.60 8.19 1b56A1 GLU 104 HA -0.17 0.28 0.95 -0.75 4.29 4.59 1b56A1 GLU 104 HB2 -0.06 -0.08 0.01 -0.04 2.09 1.91 1b56A1 GLU 104 HB3 -0.13 0.02 0.12 -0.04 1.99 1.96 1b56A1 GLU 104 HG2 -0.08 0.08 -0.04 -0.04 2.34 2.26 1b56A1 GLU 104 HG3 -0.11 -0.01 -0.30 -0.04 2.34 1.88 1b56A1 SER 105 H -0.10 0.56 0.34 -0.55 8.46 8.72 1b56A1 SER 105 HA 0.13 0.16 0.71 -0.75 4.49 4.73 1b56A1 SER 105 HB2 0.38 0.11 -0.14 -0.04 3.95 4.26 1b56A1 SER 105 HB3 0.33 -0.09 -0.11 -0.04 3.93 4.02 1b56A1 THR 106 H 0.13 0.56 0.35 -0.55 8.28 8.77 1b56A1 THR 106 HA 0.06 0.33 0.86 -0.75 4.39 4.89 1b56A1 THR 106 HB 0.16 0.01 -0.02 -0.04 4.32 4.42 1b56A1 THR 106 HG23 0.18 0.03 -0.25 -0.04 1.22 1.13 1b56A1 ILE 107 H 0.05 0.54 0.29 -0.55 8.25 8.58 1b56A1 ILE 107 HA -0.02 0.24 1.05 -0.75 4.18 4.70 1b56A1 ILE 107 HB 0.04 -0.04 0.07 -0.04 1.89 1.92 1b56A1 ILE 107 HG12 0.06 0.08 -0.01 -0.04 1.49 1.58 1b56A1 ILE 107 HG13 0.06 -0.01 -0.08 -0.04 1.21 1.14 1b56A1 ILE 107 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1b56A1 ILE 107 HD13 0.05 0.01 -0.24 -0.04 0.88 0.65 1b56A1 THR 108 H -0.03 0.83 0.37 -0.55 8.28 8.91 1b56A1 THR 108 HA -0.02 0.31 1.13 -0.75 4.39 5.06 1b56A1 THR 108 HB -0.03 0.01 0.14 -0.04 4.32 4.40 1b56A1 THR 108 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 1b56A1 ARG 109 H -0.04 0.64 0.32 -0.55 8.46 8.83 1b56A1 ARG 109 HA -0.09 0.30 1.07 -0.75 4.34 4.86 1b56A1 ARG 109 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.86 1b56A1 ARG 109 HB3 -0.17 0.04 -0.06 -0.04 1.80 1.57 1b56A1 ARG 109 HG2 -0.11 0.01 -0.18 -0.04 1.67 1.34 1b56A1 ARG 109 HG3 -0.04 -0.05 -0.30 -0.04 1.67 1.25 1b56A1 ARG 109 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.99 1b56A1 ARG 109 HD3 -0.17 0.05 -0.13 -0.04 3.22 2.92 1b56A1 LYS 110 H -0.11 0.70 0.34 -0.55 8.42 8.80 1b56A1 LYS 110 HA -0.05 0.12 0.86 -0.75 4.32 4.50 1b56A1 LYS 110 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 1b56A1 LYS 110 HB3 -0.08 -0.02 -0.04 -0.04 1.79 1.61 1b56A1 LYS 110 HG2 -0.06 0.06 -0.02 -0.04 1.46 1.39 1b56A1 LYS 110 HG3 -0.05 -0.00 -0.10 -0.04 1.46 1.26 1b56A1 LYS 110 HD2 -0.04 0.05 -0.08 -0.04 1.69 1.58 1b56A1 LYS 110 HD3 -0.06 -0.04 -0.15 -0.04 1.68 1.39 1b56A1 LYS 110 HE2 -0.04 0.00 -0.10 -0.04 2.99 2.81 1b56A1 LYS 110 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1b56A1 LEU 111 H -0.01 0.22 0.19 -0.55 8.37 8.22 1b56A1 LEU 111 HA -0.09 0.18 0.74 -0.75 4.35 4.42 1b56A1 LEU 111 HB2 0.03 0.01 0.03 -0.04 1.64 1.66 1b56A1 LEU 111 HB3 0.05 -0.02 0.09 -0.04 1.64 1.71 1b56A1 LEU 111 HG 0.13 0.11 -0.03 -0.04 1.64 1.80 1b56A1 LEU 111 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.82 1b56A1 LEU 111 HD23 0.13 0.04 -0.17 -0.04 0.89 0.85 1b56A1 LYS 112 H -0.01 0.79 0.25 -0.55 8.42 8.90 1b56A1 LYS 112 HA 0.02 0.05 0.59 -0.75 4.32 4.23 1b56A1 LYS 112 HB2 -0.01 0.02 0.00 -0.04 1.87 1.85 1b56A1 LYS 112 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.70 1b56A1 LYS 112 HG2 -0.00 0.07 0.12 -0.04 1.46 1.60 1b56A1 LYS 112 HG3 -0.02 -0.01 -0.50 -0.04 1.46 0.89 1b56A1 LYS 112 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.58 1b56A1 LYS 112 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1b56A1 LYS 112 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1b56A1 LYS 112 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1b56A1 ASP 113 H 0.03 0.19 0.11 -0.55 8.40 8.18 1b56A1 ASP 113 HA 0.04 0.04 0.35 -0.75 4.63 4.30 1b56A1 ASP 113 HB2 0.03 0.16 -0.13 -0.04 2.71 2.73 1b56A1 ASP 113 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 1b56A1 GLY 114 H 0.07 0.03 -0.33 -0.55 8.43 7.66 1b56A1 GLY 114 HA2 0.12 0.00 0.31 -0.51 4.01 3.94 1b56A1 GLY 114 HA3 0.09 0.17 0.68 -0.51 4.01 4.45 1b56A1 LYS 115 H 0.09 0.44 -0.34 -0.55 8.42 8.06 1b56A1 LYS 115 HA 0.40 0.21 1.17 -0.75 4.32 5.35 1b56A1 LYS 115 HB2 0.13 0.11 0.07 -0.04 1.87 2.14 1b56A1 LYS 115 HB3 0.16 -0.06 -0.03 -0.04 1.79 1.82 1b56A1 LYS 115 HG2 0.04 0.11 0.01 -0.04 1.46 1.58 1b56A1 LYS 115 HG3 0.05 -0.08 -0.08 -0.04 1.46 1.30 1b56A1 LYS 115 HD2 0.07 0.12 -0.12 -0.04 1.69 1.72 1b56A1 LYS 115 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1b56A1 LYS 115 HE2 0.09 -0.02 -0.09 -0.04 2.99 2.93 1b56A1 LYS 115 HE3 0.06 0.03 -0.02 -0.04 2.99 3.01 1b56A1 LEU 116 H -0.06 0.64 0.35 -0.55 8.37 8.75 1b56A1 LEU 116 HA -0.44 0.15 0.75 -0.75 4.35 4.06 1b56A1 LEU 116 HB2 -2.27 0.07 0.04 -0.04 1.64 -0.57 1b56A1 LEU 116 HB3 -0.65 -0.06 0.17 -0.04 1.64 1.07 1b56A1 LEU 116 HG -0.43 -0.05 -0.33 -0.04 1.64 0.79 1b56A1 LEU 116 HD13 -0.58 0.03 -0.16 -0.04 0.93 0.17 1b56A1 LEU 116 HD23 -1.12 0.00 -0.12 -0.04 0.89 -0.39 1b56A1 VAL 117 H -0.15 0.86 0.38 -0.55 8.24 8.77 1b56A1 VAL 117 HA -0.02 0.22 1.07 -0.75 4.13 4.64 1b56A1 VAL 117 HB -0.05 0.01 0.14 -0.04 2.12 2.18 1b56A1 VAL 117 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1b56A1 VAL 117 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1b56A1 VAL 118 H 0.01 0.72 0.33 -0.55 8.24 8.74 1b56A1 VAL 118 HA -0.06 0.29 1.02 -0.75 4.13 4.63 1b56A1 VAL 118 HB 0.05 -0.06 0.13 -0.04 2.12 2.21 1b56A1 VAL 118 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.62 1b56A1 VAL 118 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.65 1b56A1 GLU 119 H -0.05 0.78 0.40 -0.55 8.60 9.18 1b56A1 GLU 119 HA -0.06 0.32 1.14 -0.75 4.29 4.95 1b56A1 GLU 119 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 1b56A1 GLU 119 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 1b56A1 GLU 119 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 1b56A1 GLU 119 HG3 -0.04 0.03 -0.26 -0.04 2.34 2.02 1b56A1 CYS 120 H -0.12 0.29 0.26 -0.55 8.50 8.38 1b56A1 CYS 120 HA -0.11 0.31 1.24 -0.75 4.58 5.27 1b56A1 CYS 120 HB2 -0.74 0.04 -0.01 -0.04 2.97 2.22 1b56A1 CYS 120 HB3 -0.27 -0.03 -0.07 -0.04 2.97 2.56 1b56A1 VAL 121 H 0.02 0.55 0.34 -0.55 8.24 8.61 1b56A1 VAL 121 HA 0.11 0.34 0.82 -0.75 4.13 4.65 1b56A1 VAL 121 HB 0.03 0.05 -0.18 -0.04 2.12 1.98 1b56A1 VAL 121 HG13 0.05 0.01 -0.00 -0.04 0.97 0.99 1b56A1 VAL 121 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.75 1b56A1 MET 122 H 0.19 0.68 0.09 -0.55 8.47 8.88 1b56A1 MET 122 HA 0.12 0.05 0.46 -0.75 4.52 4.39 1b56A1 MET 122 HB2 0.24 0.03 0.18 -0.04 2.15 2.56 1b56A1 MET 122 HB3 0.13 0.00 0.06 -0.04 2.03 2.18 1b56A1 MET 122 HG2 0.02 -0.01 -0.22 -0.04 2.63 2.39 1b56A1 MET 122 HG3 0.03 0.12 0.18 -0.04 2.56 2.85 1b56A1 MET 122 HE3 -0.08 -0.00 0.02 -0.04 2.10 2.00 1b56A1 ASN 123 H 0.04 0.17 0.11 -0.55 8.53 8.30 1b56A1 ASN 123 HD21 -0.07 0.02 0.04 -0.04 7.03 6.98 1b56A1 ASN 123 HD22 -0.03 0.04 0.01 -0.04 7.74 7.73 1b56A1 ASN 123 HA 0.01 0.04 0.37 -0.75 4.76 4.43 1b56A1 ASN 123 HB2 0.01 0.13 -0.12 -0.04 2.88 2.87 1b56A1 ASN 123 HB3 -0.00 0.03 0.20 -0.04 2.79 2.97 1b56A1 ASN 124 H 0.04 0.03 -0.17 -0.55 8.53 7.88 1b56A1 ASN 124 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1b56A1 ASN 124 HD22 0.01 0.08 -0.14 -0.04 7.74 7.65 1b56A1 ASN 124 HA 0.03 -0.02 0.25 -0.75 4.76 4.27 1b56A1 ASN 124 HB2 0.02 0.27 -0.07 -0.04 2.88 3.06 1b56A1 ASN 124 HB3 0.02 -0.02 0.10 -0.04 2.79 2.86 1b56A1 VAL 125 H 0.06 0.47 -0.69 -0.55 8.24 7.54 1b56A1 VAL 125 HA 0.06 0.04 0.69 -0.75 4.13 4.17 1b56A1 VAL 125 HB 0.10 0.18 0.18 -0.04 2.12 2.53 1b56A1 VAL 125 HG13 0.11 -0.00 -0.26 -0.04 0.97 0.78 1b56A1 VAL 125 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1b56A1 THR 126 H 0.06 0.12 0.17 -0.55 8.28 8.09 1b56A1 THR 126 HA 0.07 0.33 1.11 -0.75 4.39 5.15 1b56A1 THR 126 HB 0.01 0.00 0.19 -0.04 4.32 4.48 1b56A1 THR 126 HG23 0.03 0.00 -0.23 -0.04 1.22 0.99 1b56A1 CYS 127 H -0.03 0.44 0.38 -0.55 8.50 8.73 1b56A1 CYS 127 HA 0.04 0.18 0.79 -0.75 4.58 4.83 1b56A1 CYS 127 HB2 0.14 -0.12 -0.13 -0.04 2.97 2.82 1b56A1 CYS 127 HB3 -0.01 0.03 -0.31 -0.04 2.97 2.63 1b56A1 THR 128 H 0.00 0.62 0.34 -0.55 8.28 8.69 1b56A1 THR 128 HA -0.04 0.32 0.99 -0.75 4.39 4.91 1b56A1 THR 128 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 1b56A1 THR 128 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1b56A1 ARG 129 H -0.05 0.76 0.36 -0.55 8.46 8.98 1b56A1 ARG 129 HA -0.14 0.27 1.11 -0.75 4.34 4.83 1b56A1 ARG 129 HB2 0.01 -0.03 0.09 -0.04 1.90 1.92 1b56A1 ARG 129 HB3 -0.29 0.08 0.13 -0.04 1.80 1.69 1b56A1 ARG 129 HG2 -0.14 -0.15 -0.13 -0.04 1.67 1.22 1b56A1 ARG 129 HG3 -0.16 0.01 -0.05 -0.04 1.67 1.42 1b56A1 ARG 129 HD2 -0.30 -0.02 0.03 -0.04 3.22 2.89 1b56A1 ARG 129 HD3 -0.59 -0.10 -0.07 -0.04 3.22 2.42 1b56A1 ILE 130 H -0.17 0.67 0.41 -0.55 8.25 8.61 1b56A1 ILE 130 HA -0.00 0.26 1.05 -0.75 4.18 4.74 1b56A1 ILE 130 HB -0.05 -0.10 0.14 -0.04 1.89 1.83 1b56A1 ILE 130 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.21 1b56A1 ILE 130 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1b56A1 ILE 130 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1b56A1 ILE 130 HD13 -0.02 0.04 -0.20 -0.04 0.88 0.66 1b56A1 TYR 131 H 0.12 0.73 0.35 -0.55 8.29 8.94 1b56A1 TYR 131 HA 0.07 0.29 1.14 -0.75 4.56 5.31 1b56A1 TYR 131 HB2 -0.13 0.00 0.10 -0.04 3.06 2.99 1b56A1 TYR 131 HB3 0.26 -0.05 -0.19 -0.04 2.98 2.97 1b56A1 TYR 131 HD2 -0.00 0.02 -0.54 -0.04 7.15 6.58 1b56A1 TYR 131 HE2 -0.06 0.04 -0.22 -0.04 6.85 6.57 1b56A1 GLU 132 H 0.24 0.64 0.36 -0.55 8.60 9.29 1b56A1 GLU 132 HA 0.35 0.14 1.00 -0.75 4.29 5.03 1b56A1 GLU 132 HB2 0.10 0.06 0.10 -0.04 2.09 2.31 1b56A1 GLU 132 HB3 0.11 -0.03 0.03 -0.04 1.99 2.06 1b56A1 GLU 132 HG2 0.09 0.04 0.09 -0.04 2.34 2.51 1b56A1 GLU 132 HG3 0.08 0.00 -0.07 -0.04 2.34 2.32 1b56A1 LYS 133 H 0.11 0.19 0.23 -0.55 8.42 8.40 1b56A1 LYS 133 HA -0.60 0.15 0.55 -0.75 4.32 3.67 1b56A1 LYS 133 HB2 -0.78 0.07 0.16 -0.04 1.87 1.28 1b56A1 LYS 133 HB3 -0.28 -0.03 0.08 -0.04 1.79 1.52 1b56A1 LYS 133 HG2 -0.42 -0.03 -0.12 -0.04 1.46 0.86 1b56A1 LYS 133 HG3 -1.03 0.02 0.06 -0.04 1.46 0.47 1b56A1 LYS 133 HD2 -0.78 0.09 0.00 -0.04 1.69 0.97 1b56A1 LYS 133 HD3 -0.32 -0.03 0.01 -0.04 1.68 1.30 1b56A1 LYS 133 HE2 -0.20 -0.00 0.02 -0.04 2.99 2.76 1b56A1 LYS 133 HE3 -0.25 -0.06 0.00 -0.04 2.99 2.64 1b56A1 VAL 134 H -0.30 0.77 0.42 -0.55 8.24 8.58 1b56A1 VAL 134 HA -0.07 0.09 0.82 -0.75 4.13 4.21 1b56A1 VAL 134 HB -0.10 -0.02 0.14 -0.04 2.12 2.10 1b56A1 VAL 134 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 1b56A1 VAL 134 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1b56A1 GLU 135 H -0.06 0.22 0.10 -0.55 8.60 8.31 1b56A1 GLU 135 HA -0.05 0.04 0.19 -0.75 4.29 3.72 1b56A1 GLU 135 HB2 -0.05 -0.03 -0.08 -0.04 2.09 1.88 1b56A1 GLU 135 HB3 -0.07 0.20 0.18 -0.04 1.99 2.26 1b56A1 GLU 135 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1b56A1 GLU 135 HG3 -0.05 0.01 0.07 -0.04 2.34 2.33