============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 94.414 5.045 -9.644 -99.200 -91.000 PHE 21 1.000 108.953 -3.849 -5.064 -99.200 -91.000 HIS 22 0.900 111.075 -6.770 -2.415 -99.200 -91.000 TYR 24 0.840 105.369 -9.124 -1.251 -99.200 -91.000 TRP 29 1.040 101.888 -4.587 -5.083 -99.200 -91.000 TRP6 29 1.020 103.165 -3.671 -3.275 -99.200 -91.000 TYR 35 0.840 88.506 -6.410 3.125 -99.200 -91.000 PHE 39 1.000 89.593 -0.105 -4.975 -99.200 -91.000 PHE 44 1.000 91.036 9.952 9.052 -99.200 -91.000 TYR 55 0.840 96.689 9.780 8.579 -99.200 -91.000 PHE 58 1.000 99.218 0.813 -1.662 -99.200 -91.000 TRP 64 1.040 105.301 0.631 12.460 -99.200 -91.000 TRP6 64 1.020 106.204 -0.699 14.235 -99.200 -91.000 TRP 65 1.040 105.500 2.826 7.548 -99.200 -91.000 TRP6 65 1.020 106.195 0.557 7.878 -99.200 -91.000 HIS 71 0.900 100.730 9.687 21.821 -99.200 -91.000 PHE 84 1.000 101.710 9.509 2.804 -99.200 -91.000 TRP 109 1.040 99.572 -1.338 3.609 -99.200 -91.000 TRP6 109 1.020 101.742 -1.048 2.640 -99.200 -91.000 TRP 112 1.040 99.825 -7.662 0.669 -99.200 -91.000 TRP6 112 1.020 101.800 -6.366 0.280 -99.200 -91.000 HIS 115 0.900 90.052 -9.239 0.420 -99.200 -91.000 TYR 124 0.840 94.719 -12.848 -7.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i56A1 SER 1 HA -0.00 -0.33 0.30 -0.75 4.49 3.70 1i56A1 SER 1 HB2 -0.09 -0.16 0.13 -0.04 3.95 3.79 1i56A1 SER 1 HB3 -0.11 -0.09 -0.16 -0.04 3.93 3.53 1i56A1 LYS 2 H -0.19 -0.02 -0.24 -0.55 8.42 7.42 1i56A1 LYS 2 HA 0.01 0.07 0.31 -0.75 4.32 3.95 1i56A1 LYS 2 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 1i56A1 LYS 2 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.63 1i56A1 LYS 2 HG2 -0.46 -0.05 -0.20 -0.04 1.46 0.71 1i56A1 LYS 2 HG3 0.08 0.01 -0.56 -0.04 1.46 0.95 1i56A1 LYS 2 HD2 -0.05 0.28 0.01 -0.04 1.69 1.89 1i56A1 LYS 2 HD3 -0.15 -0.09 -0.09 -0.04 1.68 1.31 1i56A1 LYS 2 HE2 0.46 -0.00 -0.17 -0.04 2.99 3.24 1i56A1 LYS 2 HE3 0.13 0.00 -0.05 -0.04 2.99 3.03 1i56A1 ILE 3 H 0.08 0.06 0.09 -0.55 8.25 7.93 1i56A1 ILE 3 HA 0.17 0.55 0.65 -0.75 4.18 4.79 1i56A1 ILE 3 HB 0.09 -0.08 0.26 -0.04 1.89 2.12 1i56A1 ILE 3 HG12 0.08 0.06 0.12 -0.04 1.49 1.71 1i56A1 ILE 3 HG13 0.08 -0.12 0.10 -0.04 1.21 1.23 1i56A1 ILE 3 HG23 0.08 0.03 0.10 -0.04 0.93 1.09 1i56A1 ILE 3 HD13 0.05 -0.01 0.09 -0.04 0.88 0.96 1i56A1 PHE 4 H 0.34 0.49 0.08 -0.55 8.34 8.69 1i56A1 PHE 4 HA -0.02 0.06 0.46 -0.75 4.62 4.37 1i56A1 PHE 4 HB2 0.13 0.20 -0.04 -0.04 3.15 3.39 1i56A1 PHE 4 HB3 0.12 -0.03 0.03 -0.04 3.06 3.15 1i56A1 PHE 4 HD2 0.02 0.02 -0.20 -0.04 7.28 7.08 1i56A1 PHE 4 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.26 1i56A1 PHE 4 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1i56A1 SER 5 H -0.28 -0.02 0.11 -0.55 8.46 7.72 1i56A1 SER 5 HA -1.05 0.35 0.72 -0.75 4.49 3.75 1i56A1 SER 5 HB2 -0.32 -0.14 0.03 -0.04 3.95 3.49 1i56A1 SER 5 HB3 -0.31 -0.13 0.16 -0.04 3.93 3.61 1i56A1 LYS 6 H -0.39 0.24 0.12 -0.55 8.42 7.85 1i56A1 LYS 6 HA 0.15 0.14 0.39 -0.75 4.32 4.25 1i56A1 LYS 6 HB2 -0.06 -0.02 0.20 -0.04 1.87 1.95 1i56A1 LYS 6 HB3 0.04 0.06 -0.02 -0.04 1.79 1.83 1i56A1 LYS 6 HG2 0.29 -0.01 -0.05 -0.04 1.46 1.66 1i56A1 LYS 6 HG3 0.10 0.04 0.01 -0.04 1.46 1.56 1i56A1 LYS 6 HD2 0.10 0.03 -0.04 -0.04 1.69 1.74 1i56A1 LYS 6 HD3 0.18 0.04 -0.04 -0.04 1.68 1.82 1i56A1 LYS 6 HE2 0.08 0.03 0.01 -0.04 2.99 3.07 1i56A1 LYS 6 HE3 0.01 -0.06 0.03 -0.04 2.99 2.94 1i56A1 CYS 7 H -0.10 0.17 0.05 -0.55 8.50 8.08 1i56A1 CYS 7 HA -0.03 0.12 0.48 -0.75 4.58 4.40 1i56A1 CYS 7 HB2 -0.04 -0.12 0.18 -0.04 2.97 2.96 1i56A1 CYS 7 HB3 -0.09 0.03 0.16 -0.04 2.97 3.03 1i56A1 GLU 8 H -0.21 0.05 -0.23 -0.55 8.60 7.67 1i56A1 GLU 8 HA -0.31 0.12 0.35 -0.75 4.29 3.69 1i56A1 GLU 8 HB2 -0.39 0.09 0.07 -0.04 2.09 1.82 1i56A1 GLU 8 HB3 -0.51 -0.24 0.11 -0.04 1.99 1.31 1i56A1 GLU 8 HG2 -1.35 0.07 -0.01 -0.04 2.34 1.00 1i56A1 GLU 8 HG3 -2.43 0.03 -0.28 -0.04 2.34 -0.38 1i56A1 LEU 9 H -0.13 0.38 -0.28 -0.55 8.37 7.80 1i56A1 LEU 9 HA 0.46 0.05 0.42 -0.75 4.35 4.53 1i56A1 LEU 9 HB2 0.41 0.06 0.12 -0.04 1.64 2.19 1i56A1 LEU 9 HB3 0.26 0.07 0.04 -0.04 1.64 1.96 1i56A1 LEU 9 HG 0.32 -0.05 0.04 -0.04 1.64 1.91 1i56A1 LEU 9 HD13 0.39 0.01 -0.07 -0.04 0.93 1.22 1i56A1 LEU 9 HD23 0.27 -0.00 -0.24 -0.04 0.89 0.88 1i56A1 ALA 10 H 0.02 0.28 -0.39 -0.55 8.40 7.76 1i56A1 ALA 10 HA 0.06 0.02 0.40 -0.75 4.34 4.07 1i56A1 ALA 10 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1i56A1 ARG 11 H -0.04 0.73 -0.05 -0.55 8.46 8.55 1i56A1 ARG 11 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1i56A1 ARG 11 HB2 -0.07 0.07 0.11 -0.04 1.90 1.97 1i56A1 ARG 11 HB3 -0.04 -0.00 0.05 -0.04 1.80 1.77 1i56A1 ARG 11 HG2 -0.03 -0.09 0.08 -0.04 1.67 1.59 1i56A1 ARG 11 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 1i56A1 ARG 11 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 1i56A1 ARG 11 HD3 -0.03 -0.09 0.03 -0.04 3.22 3.09 1i56A1 LYS 12 H 0.00 0.44 -0.19 -0.55 8.42 8.12 1i56A1 LYS 12 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1i56A1 LYS 12 HB2 0.22 0.17 0.18 -0.04 1.87 2.41 1i56A1 LYS 12 HB3 0.23 0.02 0.14 -0.04 1.79 2.13 1i56A1 LYS 12 HG2 0.18 -0.02 0.01 -0.04 1.46 1.58 1i56A1 LYS 12 HG3 0.04 -0.00 0.00 -0.04 1.46 1.46 1i56A1 LYS 12 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 1i56A1 LYS 12 HD3 0.27 0.01 0.02 -0.04 1.68 1.93 1i56A1 LYS 12 HE2 0.21 -0.03 -0.00 -0.04 2.99 3.12 1i56A1 LYS 12 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 1i56A1 LEU 13 H 0.00 0.53 -0.12 -0.55 8.37 8.24 1i56A1 LEU 13 HA -0.19 0.05 0.43 -0.75 4.35 3.89 1i56A1 LEU 13 HB2 -0.06 0.29 0.20 -0.04 1.64 2.03 1i56A1 LEU 13 HB3 -0.28 -0.08 -0.06 -0.04 1.64 1.19 1i56A1 LEU 13 HG -0.38 -0.02 0.05 -0.04 1.64 1.24 1i56A1 LEU 13 HD13 -0.10 0.06 0.01 -0.04 0.93 0.86 1i56A1 LEU 13 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.48 1i56A1 LYS 14 H -0.04 0.47 -0.29 -0.55 8.42 8.01 1i56A1 LYS 14 HA -0.03 -0.20 0.43 -0.75 4.32 3.77 1i56A1 LYS 14 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1i56A1 LYS 14 HB3 -0.01 0.14 0.22 -0.04 1.79 2.10 1i56A1 LYS 14 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1i56A1 LYS 14 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1i56A1 LYS 14 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1i56A1 LYS 14 HD3 -0.01 0.06 -0.39 -0.04 1.68 1.30 1i56A1 LYS 14 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1i56A1 LYS 14 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1i56A1 SER 15 H -0.04 0.43 -0.27 -0.55 8.46 8.03 1i56A1 SER 15 HA -0.02 0.02 0.40 -0.75 4.49 4.14 1i56A1 SER 15 HB2 -0.02 0.08 0.18 -0.04 3.95 4.15 1i56A1 SER 15 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 1i56A1 MET 16 H -0.08 0.27 -0.22 -0.55 8.47 7.89 1i56A1 MET 16 HA -0.07 0.06 0.50 -0.75 4.52 4.26 1i56A1 MET 16 HB2 -0.13 -0.03 0.09 -0.04 2.15 2.04 1i56A1 MET 16 HB3 -0.12 0.06 0.15 -0.04 2.03 2.07 1i56A1 MET 16 HG2 -0.27 -0.09 0.04 -0.04 2.63 2.27 1i56A1 MET 16 HG3 -0.22 0.00 0.08 -0.04 2.56 2.38 1i56A1 MET 16 HE3 -0.22 -0.00 -0.08 -0.04 2.10 1.75 1i56A1 GLY 17 H -0.09 0.22 -0.18 -0.55 8.43 7.83 1i56A1 GLY 17 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1i56A1 GLY 17 HA3 -0.01 0.19 0.87 -0.51 4.01 4.56 1i56A1 MET 18 H -0.20 0.51 0.18 -0.55 8.47 8.41 1i56A1 MET 18 HA -0.37 0.14 0.52 -0.75 4.52 4.06 1i56A1 MET 18 HB2 -0.52 0.09 0.10 -0.04 2.15 1.78 1i56A1 MET 18 HB3 -0.79 -0.09 -0.12 -0.04 2.03 1.00 1i56A1 MET 18 HG2 -1.47 -0.04 -0.01 -0.04 2.63 1.07 1i56A1 MET 18 HG3 -2.39 0.01 0.04 -0.04 2.56 0.17 1i56A1 MET 18 HE3 -0.98 -0.00 -0.06 -0.04 2.10 1.01 1i56A1 ASP 19 H -0.01 0.12 -0.22 -0.55 8.40 7.74 1i56A1 ASP 19 HA 0.15 -0.10 0.37 -0.75 4.63 4.30 1i56A1 ASP 19 HB2 0.06 -0.03 0.04 -0.04 2.71 2.75 1i56A1 ASP 19 HB3 0.03 -0.06 0.14 -0.04 2.70 2.77 1i56A1 GLY 20 H 0.29 0.02 0.18 -0.55 8.43 8.37 1i56A1 GLY 20 HA2 0.19 -0.08 -0.34 -0.51 4.01 3.26 1i56A1 GLY 20 HA3 0.13 0.05 0.24 -0.51 4.01 3.92 1i56A1 PHE 21 H 0.58 0.45 -0.54 -0.55 8.34 8.29 1i56A1 PHE 21 HA 0.23 0.04 0.31 -0.75 4.62 4.45 1i56A1 PHE 21 HB2 0.15 0.01 0.09 -0.04 3.15 3.37 1i56A1 PHE 21 HB3 0.78 -0.03 0.13 -0.04 3.06 3.90 1i56A1 PHE 21 HD2 0.44 0.10 -0.05 -0.04 7.28 7.73 1i56A1 PHE 21 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.31 1i56A1 PHE 21 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1i56A1 HIS 22 H -0.22 0.18 0.20 -0.55 8.41 8.02 1i56A1 HIS 22 HA -0.31 0.03 0.33 -0.75 4.63 3.93 1i56A1 HIS 22 HB2 0.06 0.12 -0.46 -0.04 3.26 2.94 1i56A1 HIS 22 HB3 -0.36 0.01 0.21 -0.04 3.20 3.01 1i56A1 HIS 22 HD2 -1.47 -0.04 0.00 -0.04 6.97 5.41 1i56A1 HIS 22 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 1i56A1 GLY 23 H -0.08 0.37 -0.32 -0.55 8.43 7.84 1i56A1 GLY 23 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1i56A1 GLY 23 HA3 -0.22 0.11 0.45 -0.51 4.01 3.84 1i56A1 TYR 24 H -0.03 0.60 -0.97 -0.55 8.29 7.34 1i56A1 TYR 24 HA 0.12 0.02 0.59 -0.75 4.56 4.55 1i56A1 TYR 24 HB2 0.49 0.16 0.15 -0.04 3.06 3.82 1i56A1 TYR 24 HB3 -0.10 -0.13 0.01 -0.04 2.98 2.73 1i56A1 TYR 24 HD2 0.40 -0.02 -0.08 -0.04 7.15 7.41 1i56A1 TYR 24 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.81 1i56A1 SER 25 H 0.14 0.26 0.13 -0.55 8.46 8.44 1i56A1 SER 25 HA 0.15 0.04 0.41 -0.75 4.49 4.33 1i56A1 SER 25 HB2 0.02 0.21 0.15 -0.04 3.95 4.28 1i56A1 SER 25 HB3 -0.12 -0.13 0.07 -0.04 3.93 3.71 1i56A1 LEU 26 H 0.08 0.20 0.19 -0.55 8.37 8.30 1i56A1 LEU 26 HA 0.34 0.18 0.37 -0.75 4.35 4.48 1i56A1 LEU 26 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 1i56A1 LEU 26 HB3 0.06 0.02 0.03 -0.04 1.64 1.70 1i56A1 LEU 26 HG 0.09 -0.12 0.14 -0.04 1.64 1.71 1i56A1 LEU 26 HD13 0.03 0.04 0.01 -0.04 0.93 0.96 1i56A1 LEU 26 HD23 0.04 0.06 -0.03 -0.04 0.89 0.91 1i56A1 ALA 27 H -0.16 0.10 -0.15 -0.55 8.40 7.65 1i56A1 ALA 27 HA -0.09 0.04 0.38 -0.75 4.34 3.92 1i56A1 ALA 27 HB3 -0.73 -0.01 0.11 -0.04 1.41 0.75 1i56A1 ASN 28 H -0.23 0.14 -0.41 -0.55 8.53 7.49 1i56A1 ASN 28 HA -0.34 0.04 0.31 -0.75 4.76 4.02 1i56A1 ASN 28 HB2 -0.39 0.31 -0.04 -0.04 2.88 2.71 1i56A1 ASN 28 HB3 -0.77 0.04 -0.07 -0.04 2.79 1.94 1i56A1 ASN 28 HD21 -0.06 -0.14 0.03 -0.04 7.03 6.82 1i56A1 ASN 28 HD22 0.08 0.14 0.01 -0.04 7.74 7.93 1i56A1 TRP 29 H -0.32 0.31 -0.36 -0.55 7.97 7.05 1i56A1 TRP 29 HA -0.99 0.06 0.43 -0.75 4.62 3.37 1i56A1 TRP 29 HB2 -0.17 0.10 0.09 -0.04 3.23 3.22 1i56A1 TRP 29 HB3 -0.12 -0.04 -0.02 -0.04 3.23 3.02 1i56A1 TRP 29 HD1 -0.08 -0.09 -0.03 -0.04 7.22 6.97 1i56A1 TRP 29 HE1 0.21 0.29 0.11 -0.04 10.20 10.78 1i56A1 TRP 29 HE3 -0.62 -0.05 -0.03 -0.04 7.59 6.85 1i56A1 TRP 29 HZ2 0.70 0.09 -0.02 -0.04 7.44 8.18 1i56A1 TRP 29 HZ3 -0.21 -0.01 -0.11 -0.04 7.13 6.75 1i56A1 TRP 29 HH2 0.34 0.01 -0.09 -0.04 7.19 7.41 1i56A1 VAL 30 H -0.01 0.41 -0.11 -0.55 8.24 7.98 1i56A1 VAL 30 HA 0.15 0.05 0.40 -0.75 4.13 3.97 1i56A1 VAL 30 HB 0.06 -0.04 0.19 -0.04 2.12 2.28 1i56A1 VAL 30 HG13 0.23 0.00 -0.04 -0.04 0.97 1.12 1i56A1 VAL 30 HG23 0.10 0.03 -0.09 -0.04 0.95 0.95 1i56A1 CYS 31 H -0.04 0.63 0.08 -0.55 8.50 8.63 1i56A1 CYS 31 HA 0.12 0.01 0.32 -0.75 4.58 4.27 1i56A1 CYS 31 HB2 0.27 0.11 0.03 -0.04 2.97 3.34 1i56A1 CYS 31 HB3 0.12 -0.10 0.11 -0.04 2.97 3.07 1i56A1 MET 32 H -0.37 0.28 -0.63 -0.55 8.47 7.20 1i56A1 MET 32 HA -0.19 -0.02 0.06 -0.75 4.52 3.61 1i56A1 MET 32 HB2 -0.79 -0.07 0.05 -0.04 2.15 1.30 1i56A1 MET 32 HB3 -0.94 0.19 0.13 -0.04 2.03 1.38 1i56A1 MET 32 HG2 -1.51 0.05 -0.10 -0.04 2.63 1.03 1i56A1 MET 32 HG3 -0.77 -0.06 -0.22 -0.04 2.56 1.46 1i56A1 MET 32 HE3 -2.20 0.01 -0.02 -0.04 2.10 -0.15 1i56A1 ALA 33 H -0.33 0.43 -0.18 -0.55 8.40 7.78 1i56A1 ALA 33 HA -0.14 0.19 0.55 -0.75 4.34 4.19 1i56A1 ALA 33 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 1i56A1 GLU 34 H -0.24 0.48 -0.32 -0.55 8.60 7.99 1i56A1 GLU 34 HA -1.40 -0.04 0.38 -0.75 4.29 2.48 1i56A1 GLU 34 HB2 -0.03 -0.05 -0.07 -0.04 2.09 1.90 1i56A1 GLU 34 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 1i56A1 GLU 34 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 1i56A1 GLU 34 HG3 0.42 -0.07 -0.04 -0.04 2.34 2.60 1i56A1 TYR 35 H -0.08 0.24 -0.42 -0.55 8.29 7.48 1i56A1 TYR 35 HA -0.19 0.17 0.76 -0.75 4.56 4.55 1i56A1 TYR 35 HB2 -0.26 0.20 0.08 -0.04 3.06 3.04 1i56A1 TYR 35 HB3 -0.15 -0.09 0.00 -0.04 2.98 2.70 1i56A1 TYR 35 HD2 -0.41 -0.03 -0.09 -0.04 7.15 6.57 1i56A1 TYR 35 HE2 -0.21 -0.02 -0.03 -0.04 6.85 6.54 1i56A1 GLU 36 H -0.03 0.38 0.05 -0.55 8.60 8.45 1i56A1 GLU 36 HA 0.06 -0.01 0.42 -0.75 4.29 4.02 1i56A1 GLU 36 HB2 -0.00 0.19 0.28 -0.04 2.09 2.51 1i56A1 GLU 36 HB3 0.11 0.08 -0.17 -0.04 1.99 1.97 1i56A1 GLU 36 HG2 0.14 -0.21 0.08 -0.04 2.34 2.31 1i56A1 GLU 36 HG3 0.26 -0.01 0.06 -0.04 2.34 2.61 1i56A1 SER 37 H -0.05 0.23 0.04 -0.55 8.46 8.14 1i56A1 SER 37 HA 0.01 0.15 0.68 -0.75 4.49 4.57 1i56A1 SER 37 HB2 0.08 0.12 0.10 -0.04 3.95 4.21 1i56A1 SER 37 HB3 0.09 0.06 -0.04 -0.04 3.93 4.00 1i56A1 ASN 38 H -0.20 0.11 -0.36 -0.55 8.53 7.53 1i56A1 ASN 38 HA -0.34 0.21 0.28 -0.75 4.76 4.16 1i56A1 ASN 38 HB2 -0.06 0.15 -0.58 -0.04 2.88 2.35 1i56A1 ASN 38 HB3 -0.01 -0.08 0.19 -0.04 2.79 2.85 1i56A1 ASN 38 HD21 -0.21 -0.03 -0.00 -0.04 7.03 6.75 1i56A1 ASN 38 HD22 -0.07 -0.07 -0.00 -0.04 7.74 7.55 1i56A1 PHE 39 H -0.44 0.31 -0.14 -0.55 8.34 7.52 1i56A1 PHE 39 HA 0.10 -0.05 0.15 -0.75 4.62 4.07 1i56A1 PHE 39 HB2 0.05 0.23 -0.10 -0.04 3.15 3.29 1i56A1 PHE 39 HB3 0.10 0.11 0.06 -0.04 3.06 3.29 1i56A1 PHE 39 HD2 0.09 0.05 -0.28 -0.04 7.28 7.10 1i56A1 PHE 39 HE2 0.07 0.03 -0.19 -0.04 7.38 7.25 1i56A1 PHE 39 HZ 0.06 -0.06 -0.21 -0.04 7.32 7.07 1i56A1 ASN 40 H 0.07 0.26 -0.85 -0.55 8.53 7.46 1i56A1 ASN 40 HA 0.11 0.03 0.70 -0.75 4.76 4.85 1i56A1 ASN 40 HB2 0.06 0.28 0.06 -0.04 2.88 3.25 1i56A1 ASN 40 HB3 0.08 -0.10 0.10 -0.04 2.79 2.82 1i56A1 ASN 40 HD21 0.10 -0.23 -0.16 -0.04 7.03 6.69 1i56A1 ASN 40 HD22 0.08 0.03 -0.04 -0.04 7.74 7.76 1i56A1 THR 41 H 0.09 0.10 0.08 -0.55 8.28 7.99 1i56A1 THR 41 HA 0.09 0.34 0.44 -0.75 4.39 4.50 1i56A1 THR 41 HB 0.05 -0.13 0.02 -0.04 4.32 4.22 1i56A1 THR 41 HG23 0.06 -0.06 -0.03 -0.04 1.22 1.14 1i56A1 GLN 42 H 0.10 0.02 -0.18 -0.55 8.47 7.87 1i56A1 GLN 42 HA 0.12 0.14 0.63 -0.75 4.36 4.50 1i56A1 GLN 42 HB2 0.11 -0.00 -0.00 -0.04 2.15 2.22 1i56A1 GLN 42 HB3 0.12 0.01 0.11 -0.04 2.02 2.22 1i56A1 GLN 42 HG2 0.06 0.02 -0.01 -0.04 2.40 2.42 1i56A1 GLN 42 HG3 0.07 -0.04 -0.20 -0.04 2.39 2.18 1i56A1 GLN 42 HE21 0.07 -0.09 0.04 -0.04 6.97 6.96 1i56A1 GLN 42 HE22 0.06 0.02 0.02 -0.04 7.69 7.75 1i56A1 ALA 43 H 0.14 0.18 -0.62 -0.55 8.40 7.55 1i56A1 ALA 43 HA 0.12 0.00 0.46 -0.75 4.34 4.17 1i56A1 ALA 43 HB3 0.07 0.08 0.10 -0.04 1.41 1.61 1i56A1 PHE 44 H 0.01 0.21 0.24 -0.55 8.34 8.26 1i56A1 PHE 44 HA -0.07 0.05 0.53 -0.75 4.62 4.39 1i56A1 PHE 44 HB2 -0.25 0.26 0.27 -0.04 3.15 3.39 1i56A1 PHE 44 HB3 0.11 -0.05 -0.39 -0.04 3.06 2.69 1i56A1 PHE 44 HD2 -0.09 0.27 -0.02 -0.04 7.28 7.41 1i56A1 PHE 44 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.32 1i56A1 PHE 44 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 1i56A1 ASN 45 H -0.20 0.26 0.26 -0.55 8.53 8.31 1i56A1 ASN 45 HA -0.33 0.19 0.83 -0.75 4.76 4.70 1i56A1 ASN 45 HB2 -0.10 0.07 0.02 -0.04 2.88 2.83 1i56A1 ASN 45 HB3 -0.11 -0.23 -0.01 -0.04 2.79 2.40 1i56A1 ASN 45 HD21 -0.03 -0.12 -0.28 -0.04 7.03 6.56 1i56A1 ASN 45 HD22 -0.03 0.16 0.05 -0.04 7.74 7.88 1i56A1 GLY 46 H -0.15 0.10 0.20 -0.55 8.43 8.03 1i56A1 GLY 46 HA2 0.09 0.17 0.88 -0.51 4.01 4.64 1i56A1 GLY 46 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 1i56A1 ARG 47 H -0.03 -0.01 0.18 -0.55 8.46 8.05 1i56A1 ARG 47 HA 0.02 0.28 0.84 -0.75 4.34 4.73 1i56A1 ARG 47 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 1i56A1 ARG 47 HB3 0.02 0.01 -0.03 -0.04 1.80 1.75 1i56A1 ARG 47 HG2 -0.02 -0.12 0.20 -0.04 1.67 1.68 1i56A1 ARG 47 HG3 -0.01 0.02 0.05 -0.04 1.67 1.70 1i56A1 ARG 47 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 1i56A1 ARG 47 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1i56A1 ASN 48 H 0.02 0.05 -0.01 -0.55 8.53 8.05 1i56A1 ASN 48 HA 0.02 0.27 0.75 -0.75 4.76 5.04 1i56A1 ASN 48 HB2 0.04 0.05 -0.25 -0.04 2.88 2.68 1i56A1 ASN 48 HB3 0.07 -0.18 0.06 -0.04 2.79 2.70 1i56A1 ASN 48 HD21 0.07 -0.12 0.05 -0.04 7.03 6.98 1i56A1 ASN 48 HD22 0.05 0.10 -0.05 -0.04 7.74 7.80 1i56A1 SER 49 H 0.07 0.16 0.11 -0.55 8.46 8.25 1i56A1 SER 49 HA 0.03 0.14 0.41 -0.75 4.49 4.32 1i56A1 SER 49 HB2 0.06 0.04 0.14 -0.04 3.95 4.15 1i56A1 SER 49 HB3 0.13 -0.07 0.11 -0.04 3.93 4.06 1i56A1 ASN 50 H 0.07 -0.03 -0.17 -0.55 8.53 7.85 1i56A1 ASN 50 HA -0.01 0.25 0.71 -0.75 4.76 4.96 1i56A1 ASN 50 HB2 -0.08 -0.09 0.03 -0.04 2.88 2.70 1i56A1 ASN 50 HB3 -0.12 0.13 0.15 -0.04 2.79 2.90 1i56A1 ASN 50 HD21 0.27 -0.12 -0.01 -0.04 7.03 7.12 1i56A1 ASN 50 HD22 0.43 0.06 -0.07 -0.04 7.74 8.13 1i56A1 GLY 51 H 0.02 0.40 -0.65 -0.55 8.43 7.66 1i56A1 GLY 51 HA2 0.03 0.01 0.35 -0.51 4.01 3.90 1i56A1 GLY 51 HA3 0.05 0.15 0.49 -0.51 4.01 4.19 1i56A1 SER 52 H 0.02 -0.22 -0.33 -0.55 8.46 7.38 1i56A1 SER 52 HA 0.01 0.23 0.46 -0.75 4.49 4.44 1i56A1 SER 52 HB2 0.06 -0.10 -0.13 -0.04 3.95 3.73 1i56A1 SER 52 HB3 0.01 -0.04 -0.13 -0.04 3.93 3.73 1i56A1 SER 53 H 0.06 0.07 0.13 -0.55 8.46 8.19 1i56A1 SER 53 HA -0.05 0.06 0.25 -0.75 4.49 3.99 1i56A1 SER 53 HB2 -0.19 0.23 0.06 -0.04 3.95 4.01 1i56A1 SER 53 HB3 0.08 0.28 -0.08 -0.04 3.93 4.17 1i56A1 ASP 54 H -0.23 0.14 0.11 -0.55 8.40 7.87 1i56A1 ASP 54 HA -0.03 0.47 0.58 -0.75 4.63 4.90 1i56A1 ASP 54 HB2 -0.07 -0.13 0.06 -0.04 2.71 2.53 1i56A1 ASP 54 HB3 0.05 0.01 -0.11 -0.04 2.70 2.61 1i56A1 TYR 55 H 0.13 0.15 0.11 -0.55 8.29 8.13 1i56A1 TYR 55 HA 0.22 0.25 0.76 -0.75 4.56 5.04 1i56A1 TYR 55 HB2 -0.05 -0.08 -0.07 -0.04 3.06 2.82 1i56A1 TYR 55 HB3 0.14 -0.06 -0.13 -0.04 2.98 2.88 1i56A1 TYR 55 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.96 1i56A1 TYR 55 HE2 -0.09 -0.07 -0.06 -0.04 6.85 6.59 1i56A1 GLY 56 H 0.31 0.25 0.00 -0.55 8.43 8.44 1i56A1 GLY 56 HA2 0.21 0.28 0.44 -0.51 4.01 4.43 1i56A1 GLY 56 HA3 0.31 -0.03 0.74 -0.51 4.01 4.52 1i56A1 ILE 57 H 0.12 0.13 0.23 -0.55 8.25 8.19 1i56A1 ILE 57 HA 0.13 0.21 0.39 -0.75 4.18 4.15 1i56A1 ILE 57 HB 0.06 0.20 0.07 -0.04 1.89 2.17 1i56A1 ILE 57 HG12 0.21 -0.08 -0.12 -0.04 1.49 1.46 1i56A1 ILE 57 HG13 0.10 -0.04 0.02 -0.04 1.21 1.24 1i56A1 ILE 57 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.86 1i56A1 ILE 57 HD13 0.25 0.03 -0.16 -0.04 0.88 0.96 1i56A1 PHE 58 H 0.34 0.03 -0.12 -0.55 8.34 8.04 1i56A1 PHE 58 HA -0.03 0.08 0.43 -0.75 4.62 4.34 1i56A1 PHE 58 HB2 0.22 -0.05 0.05 -0.04 3.15 3.33 1i56A1 PHE 58 HB3 0.51 0.00 -0.16 -0.04 3.06 3.37 1i56A1 PHE 58 HD2 -0.05 -0.02 -0.18 -0.04 7.28 6.99 1i56A1 PHE 58 HE2 -0.14 0.01 -0.05 -0.04 7.38 7.16 1i56A1 PHE 58 HZ -0.08 -0.03 -0.04 -0.04 7.32 7.13 1i56A1 GLN 59 H 0.35 0.07 -0.65 -0.55 8.47 7.70 1i56A1 GLN 59 HA 0.21 -0.02 0.02 -0.75 4.36 3.81 1i56A1 GLN 59 HB2 0.23 0.07 -0.75 -0.04 2.15 1.66 1i56A1 GLN 59 HB3 0.16 -0.11 0.05 -0.04 2.02 2.08 1i56A1 GLN 59 HG2 0.12 -0.03 -0.33 -0.04 2.40 2.11 1i56A1 GLN 59 HG3 0.12 0.17 -0.43 -0.04 2.39 2.20 1i56A1 GLN 59 HE21 0.03 0.04 -0.59 -0.04 6.97 6.41 1i56A1 GLN 59 HE22 -0.04 -0.01 -0.27 -0.04 7.69 7.33 1i56A1 LEU 60 H 0.27 0.27 0.01 -0.55 8.37 8.37 1i56A1 LEU 60 HA -0.00 0.08 0.34 -0.75 4.35 4.01 1i56A1 LEU 60 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.60 1i56A1 LEU 60 HB3 0.03 0.01 -0.12 -0.04 1.64 1.53 1i56A1 LEU 60 HG 0.71 0.03 -0.19 -0.04 1.64 2.15 1i56A1 LEU 60 HD13 0.37 0.04 0.03 -0.04 0.93 1.33 1i56A1 LEU 60 HD23 0.17 0.01 -0.17 -0.04 0.89 0.86 1i56A1 ASN 61 H 0.16 0.12 0.09 -0.55 8.53 8.36 1i56A1 ASN 61 HA 0.15 0.14 0.29 -0.75 4.76 4.58 1i56A1 ASN 61 HB2 0.56 -0.06 0.17 -0.04 2.88 3.51 1i56A1 ASN 61 HB3 0.34 -0.06 -0.04 -0.04 2.79 2.99 1i56A1 ASN 61 HD21 0.21 -0.12 -0.02 -0.04 7.03 7.06 1i56A1 ASN 61 HD22 0.07 0.12 0.04 -0.04 7.74 7.92 1i56A1 SER 62 H 0.12 0.60 0.26 -0.55 8.46 8.89 1i56A1 SER 62 HA 0.10 -0.00 0.46 -0.75 4.49 4.29 1i56A1 SER 62 HB2 0.09 -0.08 -0.04 -0.04 3.95 3.89 1i56A1 SER 62 HB3 0.26 0.15 0.07 -0.04 3.93 4.37 1i56A1 LYS 63 H -0.23 0.19 0.14 -0.55 8.42 7.97 1i56A1 LYS 63 HA -0.39 0.25 0.71 -0.75 4.32 4.14 1i56A1 LYS 63 HB2 -0.26 0.04 -0.41 -0.04 1.87 1.19 1i56A1 LYS 63 HB3 -0.80 -0.05 -0.11 -0.04 1.79 0.79 1i56A1 LYS 63 HG2 -0.97 -0.04 -0.04 -0.04 1.46 0.36 1i56A1 LYS 63 HG3 -1.07 -0.05 0.10 -0.04 1.46 0.40 1i56A1 LYS 63 HD2 -0.25 0.07 0.12 -0.04 1.69 1.59 1i56A1 LYS 63 HD3 -0.27 -0.00 0.01 -0.04 1.68 1.38 1i56A1 LYS 63 HE2 -0.46 -0.17 0.09 -0.04 2.99 2.41 1i56A1 LYS 63 HE3 -0.27 0.23 0.27 -0.04 2.99 3.17 1i56A1 TRP 64 H -0.81 0.17 0.24 -0.55 7.97 7.02 1i56A1 TRP 64 HA -0.53 0.26 0.96 -0.75 4.62 4.55 1i56A1 TRP 64 HB2 -3.85 0.04 0.06 -0.04 3.23 -0.57 1i56A1 TRP 64 HB3 -1.02 0.08 0.17 -0.04 3.23 2.41 1i56A1 TRP 64 HD1 -0.83 0.01 0.05 -0.04 7.22 6.40 1i56A1 TRP 64 HE1 -0.20 -0.03 -0.06 -0.04 10.20 9.87 1i56A1 TRP 64 HE3 -0.28 0.01 0.03 -0.04 7.59 7.30 1i56A1 TRP 64 HZ2 -0.11 -0.03 -0.04 -0.04 7.44 7.21 1i56A1 TRP 64 HZ3 -0.11 0.04 -0.01 -0.04 7.13 7.00 1i56A1 TRP 64 HH2 -0.09 0.04 -0.03 -0.04 7.19 7.07 1i56A1 TRP 65 H -0.52 -0.01 0.16 -0.55 7.97 7.05 1i56A1 TRP 65 HA 0.08 -0.09 0.56 -0.75 4.62 4.42 1i56A1 TRP 65 HB2 0.09 0.06 0.09 -0.04 3.23 3.43 1i56A1 TRP 65 HB3 0.10 0.18 -0.02 -0.04 3.23 3.45 1i56A1 TRP 65 HD1 0.02 0.05 -0.18 -0.04 7.22 7.06 1i56A1 TRP 65 HE1 -0.04 -0.03 0.10 -0.04 10.20 10.18 1i56A1 TRP 65 HE3 0.10 0.15 -0.17 -0.04 7.59 7.63 1i56A1 TRP 65 HZ2 -0.38 -0.02 0.04 -0.04 7.44 7.04 1i56A1 TRP 65 HZ3 -0.06 -0.02 0.07 -0.04 7.13 7.08 1i56A1 TRP 65 HH2 -0.43 -0.00 0.07 -0.04 7.19 6.78 1i56A1 CYS 66 H -0.02 -0.03 0.05 -0.55 8.50 7.95 1i56A1 CYS 66 HA 0.11 0.15 0.50 -0.75 4.58 4.58 1i56A1 CYS 66 HB2 0.17 0.22 -0.30 -0.04 2.97 3.02 1i56A1 CYS 66 HB3 0.12 -0.12 -0.15 -0.04 2.97 2.78 1i56A1 LYS 67 H 0.04 0.26 -0.02 -0.55 8.42 8.15 1i56A1 LYS 67 HA -0.04 0.10 0.55 -0.75 4.32 4.18 1i56A1 LYS 67 HB2 0.01 -0.05 0.06 -0.04 1.87 1.84 1i56A1 LYS 67 HB3 -0.02 0.10 -0.03 -0.04 1.79 1.81 1i56A1 LYS 67 HG2 -0.00 -0.20 -0.28 -0.04 1.46 0.93 1i56A1 LYS 67 HG3 0.00 0.07 -0.10 -0.04 1.46 1.39 1i56A1 LYS 67 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.55 1i56A1 LYS 67 HD3 -0.03 0.13 -0.18 -0.04 1.68 1.55 1i56A1 LYS 67 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1i56A1 LYS 67 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1i56A1 SER 68 H -0.04 0.22 0.05 -0.55 8.46 8.14 1i56A1 SER 68 HA -0.04 0.15 0.69 -0.75 4.49 4.54 1i56A1 SER 68 HB2 0.04 -0.02 -0.29 -0.04 3.95 3.64 1i56A1 SER 68 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 1i56A1 ASN 69 H 0.02 0.23 0.12 -0.55 8.53 8.35 1i56A1 ASN 69 HA -0.10 0.11 0.62 -0.75 4.76 4.64 1i56A1 ASN 69 HB2 0.01 0.08 0.13 -0.04 2.88 3.06 1i56A1 ASN 69 HB3 -0.07 0.04 0.22 -0.04 2.79 2.94 1i56A1 ASN 69 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1i56A1 ASN 69 HD22 0.03 0.06 0.04 -0.04 7.74 7.83 1i56A1 SER 70 H -0.04 -0.04 -0.72 -0.55 8.46 7.11 1i56A1 SER 70 HA 0.00 0.29 0.60 -0.75 4.49 4.63 1i56A1 SER 70 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 1i56A1 SER 70 HB3 0.01 -0.18 0.10 -0.04 3.93 3.81 1i56A1 HIS 71 H -0.37 0.15 -0.68 -0.55 8.41 6.97 1i56A1 HIS 71 HA -0.04 -0.07 0.31 -0.75 4.63 4.08 1i56A1 HIS 71 HB2 -0.07 0.29 0.03 -0.04 3.26 3.48 1i56A1 HIS 71 HB3 -0.05 -0.06 0.17 -0.04 3.20 3.21 1i56A1 HIS 71 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.89 1i56A1 HIS 71 HE1 -0.01 -0.00 0.04 -0.04 7.75 7.73 1i56A1 SER 72 H -0.05 -0.00 -0.07 -0.55 8.46 7.79 1i56A1 SER 72 HA -0.05 -0.09 0.33 -0.75 4.49 3.92 1i56A1 SER 72 HB2 -0.03 -0.09 -0.22 -0.04 3.95 3.57 1i56A1 SER 72 HB3 -0.05 0.33 0.12 -0.04 3.93 4.29 1i56A1 SER 73 H -0.09 0.14 0.11 -0.55 8.46 8.08 1i56A1 SER 73 HA -0.26 0.31 0.69 -0.75 4.49 4.48 1i56A1 SER 73 HB2 -0.10 -0.17 -0.16 -0.04 3.95 3.48 1i56A1 SER 73 HB3 -0.20 -0.36 -0.04 -0.04 3.93 3.29 1i56A1 ALA 74 H -0.32 0.52 0.04 -0.55 8.40 8.09 1i56A1 ALA 74 HA -0.11 0.18 0.47 -0.75 4.34 4.13 1i56A1 ALA 74 HB3 -0.16 0.00 0.07 -0.04 1.41 1.28 1i56A1 ASN 75 H -0.08 -0.07 -0.42 -0.55 8.53 7.41 1i56A1 ASN 75 HA 0.06 -0.13 -0.14 -0.75 4.76 3.79 1i56A1 ASN 75 HB2 -0.01 -0.02 -0.43 -0.04 2.88 2.38 1i56A1 ASN 75 HB3 0.01 0.36 -0.20 -0.04 2.79 2.91 1i56A1 ASN 75 HD21 0.04 -0.00 -0.03 -0.04 7.03 6.99 1i56A1 ASN 75 HD22 0.02 0.14 -0.03 -0.04 7.74 7.84 1i56A1 ALA 76 H 0.10 -0.00 -0.60 -0.55 8.40 7.35 1i56A1 ALA 76 HA 0.11 0.16 0.31 -0.75 4.34 4.17 1i56A1 ALA 76 HB3 0.26 0.01 0.15 -0.04 1.41 1.78 1i56A1 CYS 77 H 0.25 -0.11 -0.33 -0.55 8.50 7.75 1i56A1 CYS 77 HA 0.16 0.16 0.56 -0.75 4.58 4.70 1i56A1 CYS 77 HB2 0.31 -0.07 0.16 -0.04 2.97 3.33 1i56A1 CYS 77 HB3 0.23 0.03 -0.02 -0.04 2.97 3.18 1i56A1 ASN 78 H 0.12 0.10 -0.60 -0.55 8.53 7.60 1i56A1 ASN 78 HA 0.07 -0.03 0.24 -0.75 4.76 4.29 1i56A1 ASN 78 HB2 0.07 0.10 -0.65 -0.04 2.88 2.36 1i56A1 ASN 78 HB3 0.06 -0.05 0.24 -0.04 2.79 2.99 1i56A1 ASN 78 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1i56A1 ASN 78 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1i56A1 ILE 79 H 0.11 0.00 -0.13 -0.55 8.25 7.69 1i56A1 ILE 79 HA 0.08 0.07 0.58 -0.75 4.18 4.16 1i56A1 ILE 79 HB 0.13 0.27 -0.33 -0.04 1.89 1.91 1i56A1 ILE 79 HG12 0.15 -0.04 -0.06 -0.04 1.49 1.49 1i56A1 ILE 79 HG13 0.22 0.12 -0.13 -0.04 1.21 1.38 1i56A1 ILE 79 HG23 0.32 -0.04 -0.13 -0.04 0.93 1.04 1i56A1 ILE 79 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 1i56A1 MET 80 H 0.07 0.15 0.12 -0.55 8.47 8.26 1i56A1 MET 80 HA 0.04 0.11 0.51 -0.75 4.52 4.43 1i56A1 MET 80 HB2 0.03 -0.02 0.15 -0.04 2.15 2.26 1i56A1 MET 80 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 1i56A1 MET 80 HG2 -0.01 0.08 0.03 -0.04 2.63 2.69 1i56A1 MET 80 HG3 0.02 -0.06 0.03 -0.04 2.56 2.51 1i56A1 MET 80 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.04 1i56A1 CYS 81 H -0.03 0.55 0.16 -0.55 8.50 8.63 1i56A1 CYS 81 HA -0.00 0.13 0.45 -0.75 4.58 4.40 1i56A1 CYS 81 HB2 -0.10 0.02 0.04 -0.04 2.97 2.89 1i56A1 CYS 81 HB3 -0.49 0.04 0.11 -0.04 2.97 2.59 1i56A1 SER 82 H 0.08 0.28 -0.54 -0.55 8.46 7.73 1i56A1 SER 82 HA -0.19 0.25 0.84 -0.75 4.49 4.64 1i56A1 SER 82 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.83 1i56A1 SER 82 HB3 -0.06 0.04 -0.04 -0.04 3.93 3.83 1i56A1 LYS 83 H 0.06 0.13 0.01 -0.55 8.42 8.06 1i56A1 LYS 83 HA -0.04 0.16 0.61 -0.75 4.32 4.29 1i56A1 LYS 83 HB2 -0.07 0.02 0.16 -0.04 1.87 1.94 1i56A1 LYS 83 HB3 -0.15 -0.01 0.23 -0.04 1.79 1.82 1i56A1 LYS 83 HG2 -0.06 0.03 0.01 -0.04 1.46 1.40 1i56A1 LYS 83 HG3 -0.04 -0.01 -0.04 -0.04 1.46 1.33 1i56A1 LYS 83 HD2 -0.06 0.02 0.03 -0.04 1.69 1.65 1i56A1 LYS 83 HD3 -0.08 -0.03 0.05 -0.04 1.68 1.57 1i56A1 LYS 83 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.90 1i56A1 LYS 83 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 1i56A1 PHE 84 H 0.14 0.34 -0.51 -0.55 8.34 7.76 1i56A1 PHE 84 HA 0.02 0.15 0.82 -0.75 4.62 4.85 1i56A1 PHE 84 HB2 0.05 0.03 -0.28 -0.04 3.15 2.90 1i56A1 PHE 84 HB3 0.16 0.04 -0.36 -0.04 3.06 2.85 1i56A1 PHE 84 HD2 0.05 -0.10 -0.16 -0.04 7.28 7.02 1i56A1 PHE 84 HE2 0.07 0.07 -0.14 -0.04 7.38 7.34 1i56A1 PHE 84 HZ 0.08 0.03 -0.10 -0.04 7.32 7.29 1i56A1 LEU 85 H 0.09 0.09 0.01 -0.55 8.37 8.02 1i56A1 LEU 85 HA 0.12 0.28 0.85 -0.75 4.35 4.85 1i56A1 LEU 85 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 1i56A1 LEU 85 HB3 0.08 0.14 0.22 -0.04 1.64 2.03 1i56A1 LEU 85 HG 0.25 -0.19 -0.18 -0.04 1.64 1.47 1i56A1 LEU 85 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 1i56A1 LEU 85 HD23 0.19 0.04 -0.11 -0.04 0.89 0.96 1i56A1 ASP 86 H -0.01 0.01 -0.53 -0.55 8.40 7.32 1i56A1 ASP 86 HA -0.02 0.17 0.48 -0.75 4.63 4.51 1i56A1 ASP 86 HB2 -0.08 -0.02 -0.01 -0.04 2.71 2.56 1i56A1 ASP 86 HB3 -0.05 -0.04 0.11 -0.04 2.70 2.67 1i56A1 ASP 87 H -0.03 0.16 0.07 -0.55 8.40 8.05 1i56A1 ASP 87 HA -0.03 0.15 0.61 -0.75 4.63 4.60 1i56A1 ASP 87 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 1i56A1 ASP 87 HB3 -0.01 0.01 0.21 -0.04 2.70 2.87 1i56A1 ASN 88 H -0.09 0.13 -0.57 -0.55 8.53 7.45 1i56A1 ASN 88 HA -0.13 0.23 0.90 -0.75 4.76 5.01 1i56A1 ASN 88 HB2 -0.10 0.06 0.04 -0.04 2.88 2.84 1i56A1 ASN 88 HB3 -0.08 0.02 -0.11 -0.04 2.79 2.58 1i56A1 ASN 88 HD21 -0.12 0.09 -0.04 -0.04 7.03 6.91 1i56A1 ASN 88 HD22 -0.16 -0.04 0.06 -0.04 7.74 7.56 1i56A1 ILE 89 H -0.23 0.24 0.04 -0.55 8.25 7.75 1i56A1 ILE 89 HA -0.26 0.20 0.76 -0.75 4.18 4.12 1i56A1 ILE 89 HB -0.65 0.07 -0.01 -0.04 1.89 1.27 1i56A1 ILE 89 HG12 -0.31 -0.03 0.10 -0.04 1.49 1.21 1i56A1 ILE 89 HG13 -0.37 -0.03 0.04 -0.04 1.21 0.80 1i56A1 ILE 89 HG23 -0.31 0.00 0.04 -0.04 0.93 0.61 1i56A1 ILE 89 HD13 -0.42 0.02 -0.03 -0.04 0.88 0.42 1i56A1 ASP 90 H -0.18 0.16 -0.36 -0.55 8.40 7.47 1i56A1 ASP 90 HA -0.15 0.28 0.86 -0.75 4.63 4.87 1i56A1 ASP 90 HB2 -0.12 -0.00 -0.06 -0.04 2.71 2.49 1i56A1 ASP 90 HB3 -0.13 -0.03 0.08 -0.04 2.70 2.58 1i56A1 ASP 91 H -0.19 0.12 0.14 -0.55 8.40 7.93 1i56A1 ASP 91 HA -0.14 0.15 0.53 -0.75 4.63 4.42 1i56A1 ASP 91 HB2 -0.42 0.08 0.10 -0.04 2.71 2.43 1i56A1 ASP 91 HB3 -0.24 0.02 0.15 -0.04 2.70 2.59 1i56A1 ASP 92 H -0.20 0.07 -0.09 -0.55 8.40 7.64 1i56A1 ASP 92 HA 0.27 0.11 0.40 -0.75 4.63 4.66 1i56A1 ASP 92 HB2 -0.18 -0.03 0.13 -0.04 2.71 2.59 1i56A1 ASP 92 HB3 -0.24 0.02 -0.00 -0.04 2.70 2.44 1i56A1 ILE 93 H -0.22 0.06 -0.59 -0.55 8.25 6.95 1i56A1 ILE 93 HA -0.36 0.09 0.51 -0.75 4.18 3.67 1i56A1 ILE 93 HB -0.23 0.13 0.03 -0.04 1.89 1.77 1i56A1 ILE 93 HG12 -0.34 -0.15 -0.18 -0.04 1.49 0.78 1i56A1 ILE 93 HG13 -0.30 0.09 0.01 -0.04 1.21 0.97 1i56A1 ILE 93 HG23 -0.35 0.00 -0.04 -0.04 0.93 0.50 1i56A1 ILE 93 HD13 -0.72 -0.01 -0.16 -0.04 0.88 -0.05 1i56A1 ALA 94 H -0.12 0.33 -0.16 -0.55 8.40 7.90 1i56A1 ALA 94 HA -0.07 0.07 0.40 -0.75 4.34 3.98 1i56A1 ALA 94 HB3 -0.05 0.03 0.16 -0.04 1.41 1.51 1i56A1 CYS 95 H 0.08 0.48 -0.15 -0.55 8.50 8.36 1i56A1 CYS 95 HA 0.11 0.10 0.51 -0.75 4.58 4.56 1i56A1 CYS 95 HB2 0.36 0.17 0.10 -0.04 2.97 3.55 1i56A1 CYS 95 HB3 0.23 -0.06 -0.04 -0.04 2.97 3.06 1i56A1 ALA 96 H 0.11 0.18 -0.59 -0.55 8.40 7.56 1i56A1 ALA 96 HA 0.68 -0.03 0.35 -0.75 4.34 4.59 1i56A1 ALA 96 HB3 0.27 0.05 0.13 -0.04 1.41 1.82 1i56A1 LYS 97 H 0.03 0.43 -0.32 -0.55 8.42 8.01 1i56A1 LYS 97 HA 0.16 0.03 0.36 -0.75 4.32 4.11 1i56A1 LYS 97 HB2 -0.15 0.10 0.11 -0.04 1.87 1.88 1i56A1 LYS 97 HB3 0.02 0.08 0.02 -0.04 1.79 1.87 1i56A1 LYS 97 HG2 0.18 -0.05 0.00 -0.04 1.46 1.56 1i56A1 LYS 97 HG3 -0.45 -0.01 0.01 -0.04 1.46 0.96 1i56A1 LYS 97 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 1i56A1 LYS 97 HD3 -0.08 0.03 -0.00 -0.04 1.68 1.59 1i56A1 LYS 97 HE2 0.09 0.02 -0.06 -0.04 2.99 3.00 1i56A1 LYS 97 HE3 0.21 -0.02 -0.05 -0.04 2.99 3.09 1i56A1 ARG 98 H 0.08 0.24 -0.39 -0.55 8.46 7.83 1i56A1 ARG 98 HA 0.12 0.06 0.38 -0.75 4.34 4.13 1i56A1 ARG 98 HB2 0.11 0.04 0.12 -0.04 1.90 2.13 1i56A1 ARG 98 HB3 0.05 0.16 0.13 -0.04 1.80 2.10 1i56A1 ARG 98 HG2 0.29 -0.13 -0.15 -0.04 1.67 1.65 1i56A1 ARG 98 HG3 0.24 -0.04 -0.04 -0.04 1.67 1.79 1i56A1 ARG 98 HD2 0.13 0.00 -0.01 -0.04 3.22 3.30 1i56A1 ARG 98 HD3 0.17 0.13 -0.26 -0.04 3.22 3.22 1i56A1 VAL 99 H -0.18 0.41 -0.25 -0.55 8.24 7.67 1i56A1 VAL 99 HA -1.68 -0.04 0.39 -0.75 4.13 2.05 1i56A1 VAL 99 HB -0.43 0.21 0.09 -0.04 2.12 1.95 1i56A1 VAL 99 HG13 -1.78 -0.04 0.00 -0.04 0.97 -0.89 1i56A1 VAL 99 HG23 -1.50 -0.01 -0.03 -0.04 0.95 -0.64 1i56A1 VAL 100 H 0.17 0.31 -0.43 -0.55 8.24 7.74 1i56A1 VAL 100 HA 0.15 -0.08 0.49 -0.75 4.13 3.94 1i56A1 VAL 100 HB 0.44 0.12 0.15 -0.04 2.12 2.79 1i56A1 VAL 100 HG13 0.48 -0.01 -0.10 -0.04 0.97 1.30 1i56A1 VAL 100 HG23 0.86 0.02 -0.12 -0.04 0.95 1.67 1i56A1 LYS 101 H 0.15 0.52 0.03 -0.55 8.42 8.57 1i56A1 LYS 101 HA 0.17 0.04 0.48 -0.75 4.32 4.25 1i56A1 LYS 101 HB2 0.16 -0.05 0.08 -0.04 1.87 2.02 1i56A1 LYS 101 HB3 0.16 -0.01 0.10 -0.04 1.79 2.00 1i56A1 LYS 101 HG2 0.14 -0.08 -0.01 -0.04 1.46 1.47 1i56A1 LYS 101 HG3 0.14 0.19 0.19 -0.04 1.46 1.95 1i56A1 LYS 101 HD2 0.17 -0.02 -0.13 -0.04 1.69 1.67 1i56A1 LYS 101 HD3 0.14 -0.01 -0.23 -0.04 1.68 1.54 1i56A1 LYS 101 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.03 1i56A1 LYS 101 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 1i56A1 ASP 102 H 0.14 0.19 -0.39 -0.55 8.40 7.79 1i56A1 ASP 102 HA 0.18 0.06 0.41 -0.75 4.63 4.53 1i56A1 ASP 102 HB2 0.36 0.13 0.15 -0.04 2.71 3.30 1i56A1 ASP 102 HB3 0.45 -0.22 0.12 -0.04 2.70 3.01 1i56A1 PRO 103 HA 0.05 0.15 0.38 -0.51 4.44 4.50 1i56A1 PRO 103 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1i56A1 PRO 103 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 1i56A1 PRO 103 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1i56A1 PRO 103 HG3 0.09 0.05 0.10 -0.04 2.03 2.23 1i56A1 PRO 103 HD2 0.21 0.05 0.25 -0.04 3.68 4.14 1i56A1 PRO 103 HD3 0.13 0.17 0.21 -0.04 3.65 4.11 1i56A1 ASN 104 H 0.08 0.04 -0.22 -0.55 8.53 7.88 1i56A1 ASN 104 HA -0.16 0.05 0.42 -0.75 4.76 4.32 1i56A1 ASN 104 HB2 0.07 -0.04 0.13 -0.04 2.88 3.01 1i56A1 ASN 104 HB3 0.10 0.08 0.03 -0.04 2.79 2.96 1i56A1 ASN 104 HD21 -0.25 -0.11 -0.16 -0.04 7.03 6.46 1i56A1 ASN 104 HD22 -0.52 0.02 -0.11 -0.04 7.74 7.09 1i56A1 GLY 105 H 0.04 0.12 -0.09 -0.55 8.43 7.96 1i56A1 GLY 105 HA2 -0.00 0.21 0.49 -0.51 4.01 4.19 1i56A1 GLY 105 HA3 -0.08 0.06 0.52 -0.51 4.01 4.01 1i56A1 MET 106 H -0.43 0.24 0.19 -0.55 8.47 7.92 1i56A1 MET 106 HA -0.20 0.03 0.38 -0.75 4.52 3.97 1i56A1 MET 106 HB2 -2.11 -0.08 0.07 -0.04 2.15 -0.01 1i56A1 MET 106 HB3 -2.41 0.05 0.11 -0.04 2.03 -0.25 1i56A1 MET 106 HG2 -0.49 0.00 0.01 -0.04 2.63 2.11 1i56A1 MET 106 HG3 -0.74 -0.04 -0.11 -0.04 2.56 1.63 1i56A1 MET 106 HE3 -0.16 0.02 0.02 -0.04 2.10 1.94 1i56A1 SER 107 H -0.22 0.32 -0.49 -0.55 8.46 7.51 1i56A1 SER 107 HA -0.14 0.01 0.26 -0.75 4.49 3.86 1i56A1 SER 107 HB2 -0.15 0.06 0.11 -0.04 3.95 3.93 1i56A1 SER 107 HB3 -0.16 0.03 -0.02 -0.04 3.93 3.74 1i56A1 ALA 108 H -0.14 0.32 -0.49 -0.55 8.40 7.54 1i56A1 ALA 108 HA -0.13 -0.01 0.33 -0.75 4.34 3.78 1i56A1 ALA 108 HB3 -0.17 -0.01 0.04 -0.04 1.41 1.23 1i56A1 TRP 109 H 0.10 0.21 -0.35 -0.55 7.97 7.39 1i56A1 TRP 109 HA 0.05 0.11 0.58 -0.75 4.62 4.61 1i56A1 TRP 109 HB2 0.21 0.09 0.20 -0.04 3.23 3.70 1i56A1 TRP 109 HB3 0.14 -0.19 0.11 -0.04 3.23 3.25 1i56A1 TRP 109 HD1 -0.00 0.05 0.04 -0.04 7.22 7.26 1i56A1 TRP 109 HE1 0.08 0.16 -0.40 -0.04 10.20 10.00 1i56A1 TRP 109 HE3 0.33 -0.01 -0.06 -0.04 7.59 7.81 1i56A1 TRP 109 HZ2 0.29 -0.05 -0.09 -0.04 7.44 7.55 1i56A1 TRP 109 HZ3 0.24 0.05 -0.16 -0.04 7.13 7.21 1i56A1 TRP 109 HH2 0.14 0.01 0.13 -0.04 7.19 7.43 1i56A1 VAL 110 H 0.15 0.33 0.21 -0.55 8.24 8.37 1i56A1 VAL 110 HA 0.06 0.11 0.35 -0.75 4.13 3.89 1i56A1 VAL 110 HB 0.09 -0.03 0.14 -0.04 2.12 2.28 1i56A1 VAL 110 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1i56A1 VAL 110 HG23 0.04 0.05 0.08 -0.04 0.95 1.07 1i56A1 ALA 111 H 0.16 0.15 -0.13 -0.55 8.40 8.03 1i56A1 ALA 111 HA -0.03 0.09 0.25 -0.75 4.34 3.90 1i56A1 ALA 111 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1i56A1 TRP 112 H 0.27 0.23 -0.62 -0.55 7.97 7.31 1i56A1 TRP 112 HA -0.16 0.07 0.47 -0.75 4.62 4.25 1i56A1 TRP 112 HB2 -0.22 -0.05 0.11 -0.04 3.23 3.04 1i56A1 TRP 112 HB3 -0.05 0.28 0.24 -0.04 3.23 3.65 1i56A1 TRP 112 HD1 -0.22 -0.29 0.08 -0.04 7.22 6.75 1i56A1 TRP 112 HE1 -0.41 -0.04 -0.03 -0.04 10.20 9.68 1i56A1 TRP 112 HE3 -0.12 0.01 0.03 -0.04 7.59 7.47 1i56A1 TRP 112 HZ2 -1.51 0.01 -0.05 -0.04 7.44 5.85 1i56A1 TRP 112 HZ3 -0.26 0.03 -0.10 -0.04 7.13 6.76 1i56A1 TRP 112 HH2 -1.28 0.07 -0.06 -0.04 7.19 5.88 1i56A1 VAL 113 H 0.10 0.61 0.09 -0.55 8.24 8.49 1i56A1 VAL 113 HA -0.12 -0.09 0.43 -0.75 4.13 3.60 1i56A1 VAL 113 HB -0.09 -0.00 0.03 -0.04 2.12 2.02 1i56A1 VAL 113 HG13 -0.24 0.07 -0.16 -0.04 0.97 0.60 1i56A1 VAL 113 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.94 1i56A1 LYS 114 H 0.04 0.43 -0.47 -0.55 8.42 7.86 1i56A1 LYS 114 HA -0.02 0.14 0.72 -0.75 4.32 4.41 1i56A1 LYS 114 HB2 -0.05 0.11 -0.04 -0.04 1.87 1.86 1i56A1 LYS 114 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1i56A1 LYS 114 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1i56A1 LYS 114 HG3 0.01 0.11 -0.00 -0.04 1.46 1.53 1i56A1 LYS 114 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.56 1i56A1 LYS 114 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1i56A1 LYS 114 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1i56A1 LYS 114 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1i56A1 HIS 115 H 0.08 0.18 -0.30 -0.55 8.41 7.83 1i56A1 HIS 115 HA -0.13 0.16 0.82 -0.75 4.63 4.72 1i56A1 HIS 115 HB2 -0.38 -0.02 -0.08 -0.04 3.26 2.74 1i56A1 HIS 115 HB3 -0.13 -0.00 0.02 -0.04 3.20 3.05 1i56A1 HIS 115 HD2 -0.43 0.09 0.02 -0.04 6.97 6.60 1i56A1 HIS 115 HE1 0.15 -0.05 -0.01 -0.04 7.75 7.80 1i56A1 CYS 116 H 0.08 0.04 -0.02 -0.55 8.50 8.06 1i56A1 CYS 116 HA 0.11 0.18 0.69 -0.75 4.58 4.81 1i56A1 CYS 116 HB2 0.21 0.06 0.04 -0.04 2.97 3.24 1i56A1 CYS 116 HB3 0.22 -0.06 0.05 -0.04 2.97 3.14 1i56A1 LYS 117 H 0.26 0.40 0.14 -0.55 8.42 8.67 1i56A1 LYS 117 HA 0.05 0.05 0.35 -0.75 4.32 4.01 1i56A1 LYS 117 HB2 -0.47 -0.05 0.00 -0.04 1.87 1.32 1i56A1 LYS 117 HB3 -0.21 -0.04 0.04 -0.04 1.79 1.55 1i56A1 LYS 117 HG2 -0.34 -0.03 -0.04 -0.04 1.46 1.01 1i56A1 LYS 117 HG3 -0.11 0.06 -0.04 -0.04 1.46 1.34 1i56A1 LYS 117 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1i56A1 LYS 117 HD3 -0.41 -0.04 -0.01 -0.04 1.68 1.18 1i56A1 LYS 117 HE2 0.12 0.01 0.00 -0.04 2.99 3.08 1i56A1 LYS 117 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1i56A1 GLY 118 H -0.00 -0.04 -0.18 -0.55 8.43 7.66 1i56A1 GLY 118 HA2 -0.02 0.13 0.70 -0.51 4.01 4.30 1i56A1 GLY 118 HA3 -0.03 0.20 0.31 -0.51 4.01 3.98 1i56A1 LYS 119 H -0.01 -0.16 -0.43 -0.55 8.42 7.27 1i56A1 LYS 119 HA -0.04 0.10 0.46 -0.75 4.32 4.08 1i56A1 LYS 119 HB2 -0.07 0.22 -0.24 -0.04 1.87 1.74 1i56A1 LYS 119 HB3 -0.10 -0.20 -0.36 -0.04 1.79 1.08 1i56A1 LYS 119 HG2 -0.14 -0.05 -0.39 -0.04 1.46 0.84 1i56A1 LYS 119 HG3 -0.10 0.02 -0.09 -0.04 1.46 1.24 1i56A1 LYS 119 HD2 -0.27 0.07 0.03 -0.04 1.69 1.48 1i56A1 LYS 119 HD3 -0.59 0.01 0.03 -0.04 1.68 1.09 1i56A1 LYS 119 HE2 -0.42 -0.05 -0.04 -0.04 2.99 2.44 1i56A1 LYS 119 HE3 -0.20 -0.02 -0.13 -0.04 2.99 2.61 1i56A1 ASP 120 H -0.03 0.23 0.02 -0.55 8.40 8.08 1i56A1 ASP 120 HA 0.02 0.14 0.44 -0.75 4.63 4.48 1i56A1 ASP 120 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.80 1i56A1 ASP 120 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1i56A1 LEU 121 H -0.09 0.39 0.16 -0.55 8.37 8.28 1i56A1 LEU 121 HA -0.19 0.15 0.70 -0.75 4.35 4.26 1i56A1 LEU 121 HB2 -0.21 0.12 -0.06 -0.04 1.64 1.44 1i56A1 LEU 121 HB3 -0.31 -0.04 0.13 -0.04 1.64 1.38 1i56A1 LEU 121 HG -0.27 -0.22 -0.06 -0.04 1.64 1.05 1i56A1 LEU 121 HD13 -0.13 0.04 -0.03 -0.04 0.93 0.77 1i56A1 LEU 121 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 1i56A1 SER 122 H -0.22 0.24 0.08 -0.55 8.46 8.01 1i56A1 SER 122 HA -0.41 0.15 0.72 -0.75 4.49 4.19 1i56A1 SER 122 HB2 -0.11 0.03 0.11 -0.04 3.95 3.94 1i56A1 SER 122 HB3 -0.08 0.02 0.19 -0.04 3.93 4.01 1i56A1 LYS 123 H -0.50 0.08 -0.41 -0.55 8.42 7.03 1i56A1 LYS 123 HA -0.06 0.22 0.76 -0.75 4.32 4.49 1i56A1 LYS 123 HB2 -0.10 -0.05 -0.19 -0.04 1.87 1.48 1i56A1 LYS 123 HB3 -0.07 0.03 -0.04 -0.04 1.79 1.67 1i56A1 LYS 123 HG2 -0.00 0.01 0.12 -0.04 1.46 1.55 1i56A1 LYS 123 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 1i56A1 LYS 123 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1i56A1 LYS 123 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1i56A1 LYS 123 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 1i56A1 LYS 123 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1i56A1 TYR 124 H -0.63 0.09 -0.06 -0.55 8.29 7.14 1i56A1 TYR 124 HA 0.03 0.19 0.43 -0.75 4.56 4.46 1i56A1 TYR 124 HB2 0.03 -0.09 0.19 -0.04 3.06 3.14 1i56A1 TYR 124 HB3 0.01 0.16 0.12 -0.04 2.98 3.23 1i56A1 TYR 124 HD2 -0.00 -0.09 0.01 -0.04 7.15 7.03 1i56A1 TYR 124 HE2 0.01 0.05 0.05 -0.04 6.85 6.92 1i56A1 LEU 125 H 0.11 0.09 0.09 -0.55 8.37 8.12 1i56A1 LEU 125 HA 0.08 0.08 0.29 -0.75 4.35 4.04 1i56A1 LEU 125 HB2 -0.16 -0.11 0.12 -0.04 1.64 1.45 1i56A1 LEU 125 HB3 0.00 0.13 -0.05 -0.04 1.64 1.68 1i56A1 LEU 125 HG -0.04 -0.21 -0.15 -0.04 1.64 1.20 1i56A1 LEU 125 HD13 0.02 0.03 -0.06 -0.04 0.93 0.87 1i56A1 LEU 125 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1i56A1 ALA 126 H 0.40 -0.07 -0.66 -0.55 8.40 7.52 1i56A1 ALA 126 HA 0.10 0.09 0.31 -0.75 4.34 4.08 1i56A1 ALA 126 HB3 0.13 -0.01 -0.11 -0.04 1.41 1.38 1i56A1 SER 127 H 0.09 0.16 -0.43 -0.55 8.46 7.74 1i56A1 SER 127 HA 0.03 0.15 0.60 -0.75 4.49 4.52 1i56A1 SER 127 HB2 0.03 -0.08 0.06 -0.04 3.95 3.92 1i56A1 SER 127 HB3 0.04 0.09 0.08 -0.04 3.93 4.10 1i56A1 CYS 128 H 0.05 0.27 -0.84 -0.55 8.50 7.45 1i56A1 CYS 128 HA 0.01 0.13 0.82 -0.75 4.58 4.79 1i56A1 CYS 128 HB2 0.05 -0.02 0.01 -0.04 2.97 2.96 1i56A1 CYS 128 HB3 0.02 -0.22 0.03 -0.04 2.97 2.75 1i56A1 ASN 129 H -0.01 -0.10 0.11 -0.55 8.53 7.98 1i56A1 ASN 129 HA -0.02 -0.06 0.28 -0.75 4.76 4.20 1i56A1 ASN 129 HB2 -0.01 -0.13 0.16 -0.04 2.88 2.86 1i56A1 ASN 129 HB3 -0.01 -0.12 0.04 -0.04 2.79 2.66 1i56A1 ASN 129 HD21 0.01 -0.20 -0.01 -0.04 7.03 6.79 1i56A1 ASN 129 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 1i56A1 LEU 130 H -0.00 -0.03 0.07 -0.55 8.37 7.86 1i56A1 LEU 130 HA -0.00 0.15 0.38 -0.75 4.35 4.13 1i56A1 LEU 130 HB2 -0.00 -0.05 0.12 -0.04 1.64 1.67 1i56A1 LEU 130 HB3 0.00 0.04 0.07 -0.04 1.64 1.72 1i56A1 LEU 130 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 1i56A1 LEU 130 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1i56A1 LEU 130 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85