============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 5 0.840 19.548 12.244 0.467 -99.200 -91.000 HIS 7 0.900 22.985 9.291 10.659 -99.200 -91.000 PHE 8 1.000 15.836 13.114 6.122 -99.200 -91.000 HIS 12 0.900 14.775 11.086 11.109 -99.200 -91.000 TYR 13 0.840 12.332 6.699 1.887 -99.200 -91.000 TYR 24 0.840 7.260 0.265 10.848 -99.200 -91.000 PHE 44 1.000 11.902 4.985 11.367 -99.200 -91.000 HIS 46 0.900 6.259 5.100 6.635 -99.200 -91.000 HIS 64 0.900 8.260 25.784 9.913 -99.200 -91.000 PHE 75 1.000 6.211 13.907 2.200 -99.200 -91.000 HIS 83 0.900 5.548 1.254 28.021 -99.200 -91.000 TRP 88 1.040 21.784 2.200 28.776 -99.200 -91.000 TRP6 88 1.020 23.232 2.406 26.907 -99.200 -91.000 TYR 93 0.840 11.481 2.740 20.423 -99.200 -91.000 PHE 99 1.000 -1.936 12.156 4.117 -99.200 -91.000 HIS 113 0.900 17.403 18.373 12.436 -99.200 -91.000 PHE 119 1.000 6.165 14.272 12.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k59A1 ASP 2 HA 0.04 -0.09 0.24 -0.75 4.63 4.06 1k59A1 ASP 2 HB2 0.40 -0.00 -0.07 -0.04 2.71 3.00 1k59A1 ASP 2 HB3 0.17 0.00 0.03 -0.04 2.70 2.86 1k59A1 ASN 3 H 0.06 0.09 0.10 -0.55 8.53 8.23 1k59A1 ASN 3 HA 0.06 0.22 0.54 -0.75 4.76 4.82 1k59A1 ASN 3 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 1k59A1 ASN 3 HB3 0.06 -0.14 0.07 -0.04 2.79 2.73 1k59A1 ASN 3 HD21 0.02 0.08 0.07 -0.04 7.03 7.17 1k59A1 ASN 3 HD22 0.04 -0.09 0.11 -0.04 7.74 7.75 1k59A1 SER 4 H 0.05 0.17 0.18 -0.55 8.46 8.32 1k59A1 SER 4 HA 0.07 0.12 0.39 -0.75 4.49 4.32 1k59A1 SER 4 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1k59A1 SER 4 HB3 0.03 0.06 0.15 -0.04 3.93 4.14 1k59A1 ARG 5 H 0.09 0.06 -0.23 -0.55 8.46 7.82 1k59A1 ARG 5 HA 0.15 0.14 0.52 -0.75 4.34 4.40 1k59A1 ARG 5 HB2 0.09 -0.06 0.07 -0.04 1.90 1.96 1k59A1 ARG 5 HB3 0.12 0.10 0.00 -0.04 1.80 1.99 1k59A1 ARG 5 HG2 0.09 0.08 0.05 -0.04 1.67 1.85 1k59A1 ARG 5 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.60 1k59A1 ARG 5 HD2 0.04 -0.04 0.00 -0.04 3.22 3.18 1k59A1 ARG 5 HD3 0.05 0.05 -0.01 -0.04 3.22 3.27 1k59A1 TYR 6 H 0.22 0.15 -0.17 -0.55 8.29 7.95 1k59A1 TYR 6 HA 0.08 0.33 0.56 -0.75 4.56 4.77 1k59A1 TYR 6 HB2 -0.00 -0.01 -0.00 -0.04 3.06 3.01 1k59A1 TYR 6 HB3 0.04 0.07 0.06 -0.04 2.98 3.11 1k59A1 TYR 6 HD2 -0.02 0.22 0.00 -0.04 7.15 7.31 1k59A1 TYR 6 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1k59A1 THR 7 H 0.13 0.37 -0.19 -0.55 8.28 8.05 1k59A1 THR 7 HA -0.17 0.02 0.35 -0.75 4.39 3.84 1k59A1 THR 7 HB 0.07 0.02 0.10 -0.04 4.32 4.47 1k59A1 THR 7 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 1k59A1 HIS 8 H 0.18 0.50 -0.23 -0.55 8.41 8.31 1k59A1 HIS 8 HA 0.00 0.04 0.46 -0.75 4.63 4.37 1k59A1 HIS 8 HB2 0.04 0.04 0.15 -0.04 3.26 3.45 1k59A1 HIS 8 HB3 0.08 0.09 0.15 -0.04 3.20 3.48 1k59A1 HIS 8 HD2 0.07 0.02 -0.04 -0.04 6.97 6.97 1k59A1 HIS 8 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 1k59A1 PHE 9 H 0.22 0.44 -0.25 -0.55 8.34 8.20 1k59A1 PHE 9 HA 0.02 -0.01 0.33 -0.75 4.62 4.21 1k59A1 PHE 9 HB2 0.09 -0.01 -0.05 -0.04 3.15 3.14 1k59A1 PHE 9 HB3 0.01 0.22 0.21 -0.04 3.06 3.45 1k59A1 PHE 9 HD2 -0.02 -0.00 -0.28 -0.04 7.28 6.94 1k59A1 PHE 9 HE2 -0.13 -0.04 -0.25 -0.04 7.38 6.92 1k59A1 PHE 9 HZ -0.11 -0.00 -0.16 -0.04 7.32 7.01 1k59A1 LEU 10 H -0.04 0.53 -0.17 -0.55 8.37 8.15 1k59A1 LEU 10 HA -0.15 -0.04 0.37 -0.75 4.35 3.78 1k59A1 LEU 10 HB2 -0.14 0.18 0.14 -0.04 1.64 1.77 1k59A1 LEU 10 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 1k59A1 LEU 10 HG -0.50 0.24 0.04 -0.04 1.64 1.38 1k59A1 LEU 10 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.40 1k59A1 LEU 10 HD23 -0.11 -0.03 -0.06 -0.04 0.89 0.65 1k59A1 THR 11 H -0.12 0.40 -0.20 -0.55 8.28 7.82 1k59A1 THR 11 HA -0.05 0.01 0.44 -0.75 4.39 4.03 1k59A1 THR 11 HB -0.16 0.11 0.16 -0.04 4.32 4.39 1k59A1 THR 11 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.10 1k59A1 GLN 12 H -0.38 0.41 -0.19 -0.55 8.47 7.76 1k59A1 GLN 12 HA -0.35 0.15 0.66 -0.75 4.36 4.07 1k59A1 GLN 12 HB2 -0.78 0.01 0.08 -0.04 2.15 1.42 1k59A1 GLN 12 HB3 -0.91 -0.09 0.08 -0.04 2.02 1.06 1k59A1 GLN 12 HG2 -0.39 0.05 -0.02 -0.04 2.40 1.99 1k59A1 GLN 12 HG3 -0.87 0.17 0.06 -0.04 2.39 1.71 1k59A1 GLN 12 HE21 0.03 -0.07 0.02 -0.04 6.97 6.90 1k59A1 GLN 12 HE22 -0.23 0.01 -0.00 -0.04 7.69 7.43 1k59A1 HIS 13 H -0.39 0.38 -0.12 -0.55 8.41 7.73 1k59A1 HIS 13 HA -0.56 0.26 1.09 -0.75 4.63 4.67 1k59A1 HIS 13 HB2 -1.21 0.05 -0.02 -0.04 3.26 2.04 1k59A1 HIS 13 HB3 -0.54 -0.10 0.17 -0.04 3.20 2.68 1k59A1 HIS 13 HD2 -0.41 -0.01 -0.03 -0.04 6.97 6.48 1k59A1 HIS 13 HE1 -0.25 -0.09 0.05 -0.04 7.75 7.42 1k59A1 TYR 14 H 0.03 0.59 0.09 -0.55 8.29 8.45 1k59A1 TYR 14 HA -0.02 0.24 1.09 -0.75 4.56 5.11 1k59A1 TYR 14 HB2 -0.10 -0.04 -0.10 -0.04 3.06 2.78 1k59A1 TYR 14 HB3 -0.07 0.09 0.18 -0.04 2.98 3.14 1k59A1 TYR 14 HD2 0.01 0.08 -0.12 -0.04 7.15 7.08 1k59A1 TYR 14 HE2 0.07 0.01 -0.26 -0.04 6.85 6.63 1k59A1 ASP 15 H -0.24 0.71 0.06 -0.55 8.40 8.38 1k59A1 ASP 15 HA -0.29 0.09 0.61 -0.75 4.63 4.29 1k59A1 ASP 15 HB2 -0.17 0.10 -0.20 -0.04 2.71 2.40 1k59A1 ASP 15 HB3 0.18 -0.01 -0.02 -0.04 2.70 2.81 1k59A1 ALA 16 H -0.66 0.16 0.00 -0.55 8.40 7.35 1k59A1 ALA 16 HA -0.28 0.12 0.46 -0.75 4.34 3.88 1k59A1 ALA 16 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.42 1k59A1 LYS 17 H -0.10 0.09 -0.19 -0.55 8.42 7.66 1k59A1 LYS 17 HA -0.10 0.24 0.91 -0.75 4.32 4.62 1k59A1 LYS 17 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.87 1k59A1 LYS 17 HB3 -0.06 0.06 0.06 -0.04 1.79 1.81 1k59A1 LYS 17 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 1k59A1 LYS 17 HG3 0.00 0.10 -0.76 -0.04 1.46 0.76 1k59A1 LYS 17 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 1k59A1 LYS 17 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1k59A1 LYS 17 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1k59A1 LYS 17 HE3 0.06 0.03 -0.10 -0.04 2.99 2.93 1k59A1 PRO 18 HA -0.13 0.05 0.52 -0.51 4.44 4.37 1k59A1 PRO 18 HB2 -0.79 0.02 -0.17 -0.04 2.28 1.29 1k59A1 PRO 18 HB3 -0.32 0.03 -0.06 -0.04 2.02 1.63 1k59A1 PRO 18 HG2 -0.65 0.05 -0.14 -0.04 2.03 1.25 1k59A1 PRO 18 HG3 -1.72 0.06 -0.11 -0.04 2.03 0.21 1k59A1 PRO 18 HD2 -0.32 0.08 0.13 -0.04 3.68 3.53 1k59A1 PRO 18 HD3 -0.31 0.37 -0.15 -0.04 3.65 3.51 1k59A1 GLN 19 H -0.16 0.07 0.05 -0.55 8.47 7.89 1k59A1 GLN 19 HA -0.12 0.18 0.64 -0.75 4.36 4.31 1k59A1 GLN 19 HB2 -0.06 0.03 0.13 -0.04 2.15 2.21 1k59A1 GLN 19 HB3 -0.07 -0.36 0.27 -0.04 2.02 1.83 1k59A1 GLN 19 HG2 -0.04 0.01 0.02 -0.04 2.40 2.34 1k59A1 GLN 19 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.26 1k59A1 GLN 19 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.82 1k59A1 GLN 19 HE22 -0.06 -0.01 -0.09 -0.04 7.69 7.49 1k59A1 GLY 20 H -0.10 0.07 0.15 -0.55 8.43 8.01 1k59A1 GLY 20 HA2 -0.13 0.20 0.69 -0.51 4.01 4.26 1k59A1 GLY 20 HA3 -0.08 -0.02 0.33 -0.51 4.01 3.72 1k59A1 ARG 21 H -0.15 0.21 -0.01 -0.55 8.46 7.96 1k59A1 ARG 21 HA -0.55 0.20 0.84 -0.75 4.34 4.08 1k59A1 ARG 21 HB2 -0.15 -0.01 0.10 -0.04 1.90 1.80 1k59A1 ARG 21 HB3 -0.16 0.01 0.07 -0.04 1.80 1.68 1k59A1 ARG 21 HG2 -0.62 0.02 -0.18 -0.04 1.67 0.85 1k59A1 ARG 21 HG3 -0.60 0.01 -0.66 -0.04 1.67 0.38 1k59A1 ARG 21 HD2 -0.44 0.07 -0.17 -0.04 3.22 2.65 1k59A1 ARG 21 HD3 -0.22 -0.01 -0.10 -0.04 3.22 2.86 1k59A1 ASP 22 H -0.00 0.09 -0.39 -0.55 8.40 7.56 1k59A1 ASP 22 HA 0.03 0.30 0.75 -0.75 4.63 4.95 1k59A1 ASP 22 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 1k59A1 ASP 22 HB3 -0.00 0.08 0.03 -0.04 2.70 2.76 1k59A1 ASP 23 H 0.04 0.22 0.20 -0.55 8.40 8.31 1k59A1 ASP 23 HA 0.09 0.08 0.40 -0.75 4.63 4.45 1k59A1 ASP 23 HB2 0.03 -0.07 0.20 -0.04 2.71 2.83 1k59A1 ASP 23 HB3 0.05 0.23 0.15 -0.04 2.70 3.09 1k59A1 ARG 24 H 0.05 0.07 -0.12 -0.55 8.46 7.91 1k59A1 ARG 24 HA 0.03 0.12 0.41 -0.75 4.34 4.15 1k59A1 ARG 24 HB2 0.02 0.07 0.02 -0.04 1.90 1.96 1k59A1 ARG 24 HB3 0.02 0.04 0.08 -0.04 1.80 1.91 1k59A1 ARG 24 HG2 0.04 -0.18 0.00 -0.04 1.67 1.49 1k59A1 ARG 24 HG3 0.04 0.05 -0.12 -0.04 1.67 1.60 1k59A1 ARG 24 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 1k59A1 ARG 24 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 1k59A1 TYR 25 H 0.14 0.03 -0.42 -0.55 8.29 7.49 1k59A1 TYR 25 HA -0.07 0.04 0.39 -0.75 4.56 4.16 1k59A1 TYR 25 HB2 -0.07 0.04 0.10 -0.04 3.06 3.10 1k59A1 TYR 25 HB3 -0.05 0.21 0.06 -0.04 2.98 3.17 1k59A1 TYR 25 HD2 -0.09 -0.02 -0.10 -0.04 7.15 6.90 1k59A1 TYR 25 HE2 -0.13 0.01 -0.11 -0.04 6.85 6.58 1k59A1 CYS 26 H 0.10 0.35 -0.26 -0.55 8.50 8.15 1k59A1 CYS 26 HA -0.33 0.05 0.27 -0.75 4.58 3.82 1k59A1 CYS 26 HB2 0.09 0.11 0.01 -0.04 2.97 3.14 1k59A1 CYS 26 HB3 0.00 -0.01 -0.20 -0.04 2.97 2.72 1k59A1 GLU 27 H 0.03 0.50 -0.05 -0.55 8.60 8.53 1k59A1 GLU 27 HA 0.17 0.07 0.37 -0.75 4.29 4.15 1k59A1 GLU 27 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 1k59A1 GLU 27 HB3 0.06 -0.00 0.03 -0.04 1.99 2.03 1k59A1 GLU 27 HG2 0.16 0.28 0.22 -0.04 2.34 2.96 1k59A1 GLU 27 HG3 0.19 -0.06 0.15 -0.04 2.34 2.58 1k59A1 SER 28 H -0.11 0.44 -0.34 -0.55 8.46 7.91 1k59A1 SER 28 HA -0.06 0.05 0.56 -0.75 4.49 4.28 1k59A1 SER 28 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.92 1k59A1 SER 28 HB3 -0.14 0.11 0.18 -0.04 3.93 4.04 1k59A1 ILE 29 H -0.43 0.64 0.06 -0.55 8.25 7.98 1k59A1 ILE 29 HA -0.29 0.02 0.45 -0.75 4.18 3.61 1k59A1 ILE 29 HB -0.86 -0.03 0.07 -0.04 1.89 1.02 1k59A1 ILE 29 HG12 -0.85 0.08 -0.15 -0.04 1.49 0.52 1k59A1 ILE 29 HG13 -0.41 -0.04 0.05 -0.04 1.21 0.77 1k59A1 ILE 29 HG23 -0.87 0.04 -0.08 -0.04 0.93 -0.02 1k59A1 ILE 29 HD13 -0.71 -0.00 -0.09 -0.04 0.88 0.04 1k59A1 MET 30 H -0.24 0.57 -0.26 -0.55 8.47 7.99 1k59A1 MET 30 HA -0.07 0.10 0.32 -0.75 4.52 4.11 1k59A1 MET 30 HB2 -0.18 0.08 -0.00 -0.04 2.15 2.01 1k59A1 MET 30 HB3 -0.16 -0.02 -0.13 -0.04 2.03 1.67 1k59A1 MET 30 HG2 -0.38 0.12 -0.01 -0.04 2.63 2.31 1k59A1 MET 30 HG3 -1.42 -0.05 -0.16 -0.04 2.56 0.88 1k59A1 MET 30 HE3 -0.24 0.01 -0.08 -0.04 2.10 1.75 1k59A1 ARG 31 H -0.07 0.33 -0.36 -0.55 8.46 7.81 1k59A1 ARG 31 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 1k59A1 ARG 31 HB2 -0.02 0.21 0.24 -0.04 1.90 2.29 1k59A1 ARG 31 HB3 -0.02 0.00 -0.00 -0.04 1.80 1.74 1k59A1 ARG 31 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1k59A1 ARG 31 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 1k59A1 ARG 31 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 1k59A1 ARG 31 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 1k59A1 ARG 32 H -0.08 0.57 0.02 -0.55 8.46 8.42 1k59A1 ARG 32 HA -0.04 -0.01 0.39 -0.75 4.34 3.92 1k59A1 ARG 32 HB2 -0.10 0.16 0.17 -0.04 1.90 2.10 1k59A1 ARG 32 HB3 -0.12 0.10 0.04 -0.04 1.80 1.78 1k59A1 ARG 32 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 1k59A1 ARG 32 HG3 -0.05 -0.04 0.09 -0.04 1.67 1.62 1k59A1 ARG 32 HD2 -0.06 -0.05 -0.00 -0.04 3.22 3.07 1k59A1 ARG 32 HD3 -0.08 -0.00 -0.02 -0.04 3.22 3.08 1k59A1 ARG 33 H -0.06 0.38 -0.48 -0.55 8.46 7.75 1k59A1 ARG 33 HA -0.03 0.11 0.75 -0.75 4.34 4.42 1k59A1 ARG 33 HB2 0.01 -0.01 0.03 -0.04 1.90 1.88 1k59A1 ARG 33 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 1k59A1 ARG 33 HG2 -0.11 0.01 0.00 -0.04 1.67 1.53 1k59A1 ARG 33 HG3 0.05 0.04 0.01 -0.04 1.67 1.73 1k59A1 ARG 33 HD2 -0.03 0.10 0.11 -0.04 3.22 3.36 1k59A1 ARG 33 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.96 1k59A1 GLY 34 H -0.02 0.47 -0.50 -0.55 8.43 7.83 1k59A1 GLY 34 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1k59A1 GLY 34 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1k59A1 LEU 35 H -0.01 0.75 0.07 -0.55 8.37 8.64 1k59A1 LEU 35 HA -0.01 0.20 0.84 -0.75 4.35 4.63 1k59A1 LEU 35 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 1k59A1 LEU 35 HB3 -0.06 -0.09 0.18 -0.04 1.64 1.63 1k59A1 LEU 35 HG -0.05 0.05 -0.41 -0.04 1.64 1.20 1k59A1 LEU 35 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.72 1k59A1 LEU 35 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.69 1k59A1 THR 36 H 0.03 0.10 -0.32 -0.55 8.28 7.54 1k59A1 THR 36 HA 0.04 0.20 0.82 -0.75 4.39 4.70 1k59A1 THR 36 HB 0.08 -0.06 0.11 -0.04 4.32 4.41 1k59A1 THR 36 HG23 0.12 0.01 -0.31 -0.04 1.22 1.00 1k59A1 SER 37 H 0.01 0.26 -0.32 -0.55 8.46 7.86 1k59A1 SER 37 HA 0.10 0.11 0.67 -0.75 4.49 4.62 1k59A1 SER 37 HB2 0.15 -0.03 -0.22 -0.04 3.95 3.81 1k59A1 SER 37 HB3 0.14 0.01 0.15 -0.04 3.93 4.19 1k59A1 PRO 38 HA -0.66 0.10 0.22 -0.51 4.44 3.58 1k59A1 PRO 38 HB2 -0.72 0.16 0.03 -0.04 2.28 1.71 1k59A1 PRO 38 HB3 -1.89 -0.07 0.03 -0.04 2.02 0.05 1k59A1 PRO 38 HG2 -0.27 0.04 -0.08 -0.04 2.03 1.68 1k59A1 PRO 38 HG3 -0.36 -0.03 0.03 -0.04 2.03 1.63 1k59A1 PRO 38 HD2 -0.10 0.07 0.17 -0.04 3.68 3.78 1k59A1 PRO 38 HD3 -0.10 0.06 0.27 -0.04 3.65 3.85 1k59A1 CYS 39 H -0.33 0.69 0.08 -0.55 8.50 8.39 1k59A1 CYS 39 HA 0.01 0.05 0.46 -0.75 4.58 4.34 1k59A1 CYS 39 HB2 -0.14 -0.03 -0.04 -0.04 2.97 2.71 1k59A1 CYS 39 HB3 -0.05 0.02 -0.09 -0.04 2.97 2.81 1k59A1 LYS 40 H 0.08 0.47 0.27 -0.55 8.42 8.69 1k59A1 LYS 40 HA -0.02 0.02 0.53 -0.75 4.32 4.10 1k59A1 LYS 40 HB2 -0.02 0.11 0.16 -0.04 1.87 2.09 1k59A1 LYS 40 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.71 1k59A1 LYS 40 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1k59A1 LYS 40 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.47 1k59A1 LYS 40 HD2 -0.05 0.00 0.05 -0.04 1.69 1.65 1k59A1 LYS 40 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 1k59A1 LYS 40 HE2 -0.02 0.28 0.20 -0.04 2.99 3.40 1k59A1 LYS 40 HE3 0.00 -0.08 0.08 -0.04 2.99 2.95 1k59A1 ASP 41 H 0.00 0.10 0.17 -0.55 8.40 8.12 1k59A1 ASP 41 HA 0.01 0.10 0.39 -0.75 4.63 4.38 1k59A1 ASP 41 HB2 -0.02 0.02 0.12 -0.04 2.71 2.80 1k59A1 ASP 41 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1k59A1 ILE 42 H 0.05 0.21 -0.05 -0.55 8.25 7.90 1k59A1 ILE 42 HA 0.11 0.37 0.73 -0.75 4.18 4.63 1k59A1 ILE 42 HB 0.06 0.07 -0.13 -0.04 1.89 1.85 1k59A1 ILE 42 HG12 0.04 -0.07 -0.25 -0.04 1.49 1.17 1k59A1 ILE 42 HG13 0.06 0.10 -0.07 -0.04 1.21 1.26 1k59A1 ILE 42 HG23 0.04 -0.03 -0.11 -0.04 0.93 0.79 1k59A1 ILE 42 HD13 0.08 0.00 -0.16 -0.04 0.88 0.76 1k59A1 ASN 43 H -0.03 0.54 0.25 -0.55 8.53 8.75 1k59A1 ASN 43 HA -0.10 0.05 0.65 -0.75 4.76 4.60 1k59A1 ASN 43 HB2 -0.16 0.02 -0.21 -0.04 2.88 2.49 1k59A1 ASN 43 HB3 -0.26 -0.04 0.00 -0.04 2.79 2.44 1k59A1 ASN 43 HD21 -1.26 0.63 0.05 -0.04 7.03 6.41 1k59A1 ASN 43 HD22 -1.24 -0.17 -0.22 -0.04 7.74 6.07 1k59A1 THR 44 H -0.18 0.18 0.15 -0.55 8.28 7.88 1k59A1 THR 44 HA -0.23 0.27 1.25 -0.75 4.39 4.92 1k59A1 THR 44 HB -0.38 -0.04 0.01 -0.04 4.32 3.87 1k59A1 THR 44 HG23 -0.83 0.00 -0.32 -0.04 1.22 0.03 1k59A1 PHE 45 H -0.01 0.59 0.32 -0.55 8.34 8.69 1k59A1 PHE 45 HA -0.15 0.27 0.87 -0.75 4.62 4.86 1k59A1 PHE 45 HB2 -0.04 -0.08 0.04 -0.04 3.15 3.03 1k59A1 PHE 45 HB3 -0.13 0.01 -0.22 -0.04 3.06 2.68 1k59A1 PHE 45 HD2 -0.10 -0.03 -0.30 -0.04 7.28 6.81 1k59A1 PHE 45 HE2 -0.23 0.05 -0.22 -0.04 7.38 6.94 1k59A1 PHE 45 HZ -0.24 -0.00 -0.21 -0.04 7.32 6.83 1k59A1 ILE 46 H -0.07 0.82 0.32 -0.55 8.25 8.77 1k59A1 ILE 46 HA -0.23 0.15 0.92 -0.75 4.18 4.27 1k59A1 ILE 46 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1k59A1 ILE 46 HG12 -0.17 -0.02 -0.11 -0.04 1.49 1.15 1k59A1 ILE 46 HG13 -0.18 -0.01 -0.19 -0.04 1.21 0.79 1k59A1 ILE 46 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.65 1k59A1 ILE 46 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.63 1k59A1 HIS 47 H -0.00 0.58 0.31 -0.55 8.41 8.75 1k59A1 HIS 47 HA -0.01 0.23 0.79 -0.75 4.63 4.89 1k59A1 HIS 47 HB2 0.08 -0.10 0.02 -0.04 3.26 3.23 1k59A1 HIS 47 HB3 0.00 0.09 0.13 -0.04 3.20 3.38 1k59A1 HIS 47 HD2 0.03 -0.08 -0.44 -0.04 6.97 6.43 1k59A1 HIS 47 HE1 0.05 -0.06 -0.20 -0.04 7.75 7.50 1k59A1 GLY 48 H 0.19 0.57 0.35 -0.55 8.43 8.99 1k59A1 GLY 48 HA2 0.18 0.01 0.39 -0.51 4.01 4.09 1k59A1 GLY 48 HA3 0.30 0.17 1.02 -0.51 4.01 5.00 1k59A1 ASN 49 H 0.22 0.14 0.17 -0.55 8.53 8.51 1k59A1 ASN 49 HA 0.25 0.23 0.93 -0.75 4.76 5.42 1k59A1 ASN 49 HB2 0.11 0.00 0.12 -0.04 2.88 3.07 1k59A1 ASN 49 HB3 0.12 0.08 0.08 -0.04 2.79 3.04 1k59A1 ASN 49 HD21 0.07 0.05 -0.01 -0.04 7.03 7.10 1k59A1 ASN 49 HD22 0.07 0.08 0.02 -0.04 7.74 7.87 1k59A1 LYS 50 H 0.08 0.22 0.17 -0.55 8.42 8.33 1k59A1 LYS 50 HA -0.26 0.13 0.33 -0.75 4.32 3.77 1k59A1 LYS 50 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1k59A1 LYS 50 HB3 -0.05 0.05 -0.00 -0.04 1.79 1.75 1k59A1 LYS 50 HG2 -1.10 0.05 0.02 -0.04 1.46 0.38 1k59A1 LYS 50 HG3 -0.14 -0.00 0.08 -0.04 1.46 1.36 1k59A1 LYS 50 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.59 1k59A1 LYS 50 HD3 -0.14 0.06 -0.00 -0.04 1.68 1.55 1k59A1 LYS 50 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 1k59A1 LYS 50 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 1k59A1 ARG 51 H 0.06 0.06 -0.26 -0.55 8.46 7.77 1k59A1 ARG 51 HA 0.03 0.10 0.35 -0.75 4.34 4.07 1k59A1 ARG 51 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 1k59A1 ARG 51 HB3 0.06 -0.03 0.04 -0.04 1.80 1.83 1k59A1 ARG 51 HG2 0.03 0.02 -0.04 -0.04 1.67 1.65 1k59A1 ARG 51 HG3 0.04 0.02 -0.20 -0.04 1.67 1.49 1k59A1 ARG 51 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 1k59A1 ARG 51 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1k59A1 SER 52 H 0.13 0.20 -0.21 -0.55 8.46 8.04 1k59A1 SER 52 HA 0.11 0.06 0.38 -0.75 4.49 4.29 1k59A1 SER 52 HB2 0.35 0.12 0.04 -0.04 3.95 4.42 1k59A1 SER 52 HB3 0.21 0.04 -0.01 -0.04 3.93 4.13 1k59A1 ILE 53 H 0.13 0.23 -0.34 -0.55 8.25 7.71 1k59A1 ILE 53 HA -0.02 0.09 0.48 -0.75 4.18 3.98 1k59A1 ILE 53 HB -0.00 0.09 0.11 -0.04 1.89 2.05 1k59A1 ILE 53 HG12 -0.35 0.01 -0.11 -0.04 1.49 0.99 1k59A1 ILE 53 HG13 0.14 0.03 -0.11 -0.04 1.21 1.23 1k59A1 ILE 53 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.80 1k59A1 ILE 53 HD13 -0.01 -0.00 -0.26 -0.04 0.88 0.56 1k59A1 LYS 54 H 0.03 0.56 0.01 -0.55 8.42 8.47 1k59A1 LYS 54 HA -0.06 0.04 0.43 -0.75 4.32 3.97 1k59A1 LYS 54 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 1k59A1 LYS 54 HB3 -0.10 0.05 0.08 -0.04 1.79 1.78 1k59A1 LYS 54 HG2 -0.15 0.00 0.06 -0.04 1.46 1.34 1k59A1 LYS 54 HG3 0.05 0.05 0.08 -0.04 1.46 1.60 1k59A1 LYS 54 HD2 0.08 -0.06 -0.09 -0.04 1.69 1.58 1k59A1 LYS 54 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1k59A1 LYS 54 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 1k59A1 LYS 54 HE3 -0.20 0.03 0.01 -0.04 2.99 2.78 1k59A1 ALA 55 H 0.03 0.38 -0.38 -0.55 8.40 7.89 1k59A1 ALA 55 HA -0.00 -0.00 0.32 -0.75 4.34 3.90 1k59A1 ALA 55 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1k59A1 ILE 56 H 0.02 0.44 -0.71 -0.55 8.25 7.46 1k59A1 ILE 56 HA 0.03 0.09 0.03 -0.75 4.18 3.58 1k59A1 ILE 56 HB -0.04 0.05 -0.08 -0.04 1.89 1.78 1k59A1 ILE 56 HG12 0.13 0.01 0.08 -0.04 1.49 1.66 1k59A1 ILE 56 HG13 0.09 0.15 0.13 -0.04 1.21 1.53 1k59A1 ILE 56 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1k59A1 ILE 56 HD13 -0.11 -0.02 -0.01 -0.04 0.88 0.70 1k59A1 CYS 57 H -0.04 0.51 -0.36 -0.55 8.50 8.06 1k59A1 CYS 57 HA -0.04 0.02 0.28 -0.75 4.58 4.08 1k59A1 CYS 57 HB2 -0.07 0.27 -0.05 -0.04 2.97 3.08 1k59A1 CYS 57 HB3 -0.06 -0.18 -0.10 -0.04 2.97 2.58 1k59A1 GLU 58 H -0.01 0.33 -0.59 -0.55 8.60 7.77 1k59A1 GLU 58 HA -0.02 0.17 0.78 -0.75 4.29 4.46 1k59A1 GLU 58 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1k59A1 GLU 58 HB3 -0.01 -0.08 0.15 -0.04 1.99 2.00 1k59A1 GLU 58 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 1k59A1 GLU 58 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.08 1k59A1 ASN 59 H -0.01 0.11 0.14 -0.55 8.53 8.23 1k59A1 ASN 59 HA 0.00 0.38 0.58 -0.75 4.76 4.96 1k59A1 ASN 59 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.87 1k59A1 ASN 59 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 1k59A1 ASN 59 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1k59A1 ASN 59 HD22 0.00 0.11 0.06 -0.04 7.74 7.87 1k59A1 LYS 60 H 0.00 -0.00 -0.30 -0.55 8.42 7.57 1k59A1 LYS 60 HA 0.00 0.07 0.41 -0.75 4.32 4.05 1k59A1 LYS 60 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 1k59A1 LYS 60 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1k59A1 LYS 60 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 1k59A1 LYS 60 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 1k59A1 LYS 60 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1k59A1 LYS 60 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1k59A1 LYS 60 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1k59A1 LYS 60 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1k59A1 ASN 61 H 0.01 0.35 -0.21 -0.55 8.53 8.14 1k59A1 ASN 61 HA 0.02 0.15 0.79 -0.75 4.76 4.96 1k59A1 ASN 61 HB2 0.04 -0.05 -0.22 -0.04 2.88 2.60 1k59A1 ASN 61 HB3 0.06 0.05 -0.36 -0.04 2.79 2.50 1k59A1 ASN 61 HD21 0.18 -0.05 0.02 -0.04 7.03 7.14 1k59A1 ASN 61 HD22 0.22 0.37 0.06 -0.04 7.74 8.35 1k59A1 GLY 62 H 0.01 0.25 -0.04 -0.55 8.43 8.10 1k59A1 GLY 62 HA2 0.01 0.17 0.83 -0.51 4.01 4.52 1k59A1 GLY 62 HA3 0.01 0.28 0.32 -0.51 4.01 4.11 1k59A1 ASN 63 H 0.00 0.56 0.35 -0.55 8.53 8.89 1k59A1 ASN 63 HA 0.01 0.17 0.93 -0.75 4.76 5.11 1k59A1 ASN 63 HB2 0.02 -0.00 0.08 -0.04 2.88 2.93 1k59A1 ASN 63 HB3 0.03 0.11 0.06 -0.04 2.79 2.95 1k59A1 ASN 63 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1k59A1 ASN 63 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1k59A1 PRO 64 HA 0.04 0.18 0.61 -0.51 4.44 4.76 1k59A1 PRO 64 HB2 0.01 0.03 -0.03 -0.04 2.28 2.26 1k59A1 PRO 64 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1k59A1 PRO 64 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1k59A1 PRO 64 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1k59A1 PRO 64 HD2 0.02 0.07 0.25 -0.04 3.68 3.97 1k59A1 PRO 64 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 1k59A1 HIS 65 H 0.09 0.65 0.19 -0.55 8.41 8.79 1k59A1 HIS 65 HA -0.01 0.09 0.75 -0.75 4.63 4.70 1k59A1 HIS 65 HB2 -0.01 0.10 -0.43 -0.04 3.26 2.88 1k59A1 HIS 65 HB3 -0.01 -0.11 -0.47 -0.04 3.20 2.57 1k59A1 HIS 65 HD2 -0.01 -0.08 -0.22 -0.04 6.97 6.61 1k59A1 HIS 65 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1k59A1 ARG 66 H -0.36 0.14 0.07 -0.55 8.46 7.75 1k59A1 ARG 66 HA -0.19 0.06 0.31 -0.75 4.34 3.77 1k59A1 ARG 66 HB2 -0.16 0.05 -0.16 -0.04 1.90 1.58 1k59A1 ARG 66 HB3 -0.13 -0.14 0.23 -0.04 1.80 1.72 1k59A1 ARG 66 HG2 -0.43 0.04 0.05 -0.04 1.67 1.29 1k59A1 ARG 66 HG3 -0.91 0.01 -0.12 -0.04 1.67 0.61 1k59A1 ARG 66 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.09 1k59A1 ARG 66 HD3 -0.09 -0.04 0.01 -0.04 3.22 3.07 1k59A1 GLU 67 H -0.06 0.06 0.18 -0.55 8.60 8.24 1k59A1 GLU 67 HA -0.03 0.15 0.47 -0.75 4.29 4.12 1k59A1 GLU 67 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 1k59A1 GLU 67 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1k59A1 GLU 67 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 1k59A1 GLU 67 HG3 -0.03 0.02 0.00 -0.04 2.34 2.28 1k59A1 ASN 68 H -0.00 -0.03 0.05 -0.55 8.53 8.01 1k59A1 ASN 68 HA -0.00 0.16 0.64 -0.75 4.76 4.81 1k59A1 ASN 68 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 1k59A1 ASN 68 HB3 -0.01 0.12 -0.05 -0.04 2.79 2.81 1k59A1 ASN 68 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.87 1k59A1 ASN 68 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 1k59A1 LEU 69 H 0.04 0.37 0.19 -0.55 8.37 8.42 1k59A1 LEU 69 HA 0.04 0.19 1.03 -0.75 4.35 4.86 1k59A1 LEU 69 HB2 0.20 0.00 -0.04 -0.04 1.64 1.76 1k59A1 LEU 69 HB3 0.10 0.09 0.13 -0.04 1.64 1.91 1k59A1 LEU 69 HG 0.06 -0.20 -0.15 -0.04 1.64 1.30 1k59A1 LEU 69 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.90 1k59A1 LEU 69 HD23 0.11 0.02 -0.24 -0.04 0.89 0.74 1k59A1 ARG 70 H 0.03 0.59 0.40 -0.55 8.46 8.93 1k59A1 ARG 70 HA 0.05 0.26 0.89 -0.75 4.34 4.78 1k59A1 ARG 70 HB2 -0.02 -0.11 -0.08 -0.04 1.90 1.65 1k59A1 ARG 70 HB3 -0.00 0.16 -0.06 -0.04 1.80 1.85 1k59A1 ARG 70 HG2 0.01 -0.12 -0.66 -0.04 1.67 0.85 1k59A1 ARG 70 HG3 -0.02 -0.10 -0.20 -0.04 1.67 1.31 1k59A1 ARG 70 HD2 0.01 0.00 -0.17 -0.04 3.22 3.02 1k59A1 ARG 70 HD3 -0.01 -0.07 -0.16 -0.04 3.22 2.95 1k59A1 ILE 71 H -0.01 0.65 0.27 -0.55 8.25 8.61 1k59A1 ILE 71 HA -0.14 0.22 1.07 -0.75 4.18 4.57 1k59A1 ILE 71 HB -0.59 -0.11 -0.10 -0.04 1.89 1.06 1k59A1 ILE 71 HG12 -0.11 0.18 -0.14 -0.04 1.49 1.37 1k59A1 ILE 71 HG13 -0.20 0.02 -0.11 -0.04 1.21 0.89 1k59A1 ILE 71 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.85 1k59A1 ILE 71 HD13 -0.28 -0.03 -0.09 -0.04 0.88 0.43 1k59A1 SER 72 H -0.02 0.59 0.36 -0.55 8.46 8.84 1k59A1 SER 72 HA 0.04 0.32 0.80 -0.75 4.49 4.89 1k59A1 SER 72 HB2 0.24 -0.03 0.22 -0.04 3.95 4.34 1k59A1 SER 72 HB3 0.14 -0.02 0.21 -0.04 3.93 4.22 1k59A1 LYS 73 H 0.03 0.33 0.09 -0.55 8.42 8.32 1k59A1 LYS 73 HA -0.01 0.12 0.63 -0.75 4.32 4.31 1k59A1 LYS 73 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1k59A1 LYS 73 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1k59A1 LYS 73 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1k59A1 LYS 73 HG3 0.01 0.00 -0.33 -0.04 1.46 1.10 1k59A1 LYS 73 HD2 0.01 0.02 -0.24 -0.04 1.69 1.44 1k59A1 LYS 73 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1k59A1 LYS 73 HE2 0.00 -0.09 -0.06 -0.04 2.99 2.80 1k59A1 LYS 73 HE3 0.00 0.04 -0.21 -0.04 2.99 2.79 1k59A1 SER 74 H -0.01 0.06 0.08 -0.55 8.46 8.05 1k59A1 SER 74 HA -0.10 0.14 0.71 -0.75 4.49 4.48 1k59A1 SER 74 HB2 -0.21 0.01 0.10 -0.04 3.95 3.82 1k59A1 SER 74 HB3 -0.10 -0.02 0.08 -0.04 3.93 3.85 1k59A1 SER 75 H -0.24 0.09 0.10 -0.55 8.46 7.87 1k59A1 SER 75 HA -0.23 0.12 0.23 -0.75 4.49 3.87 1k59A1 SER 75 HB2 -0.76 -0.03 -0.03 -0.04 3.95 3.09 1k59A1 SER 75 HB3 -1.39 0.02 -0.23 -0.04 3.93 2.29 1k59A1 PHE 76 H -0.05 0.67 0.17 -0.55 8.34 8.58 1k59A1 PHE 76 HA 0.10 0.13 0.91 -0.75 4.62 5.00 1k59A1 PHE 76 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 1k59A1 PHE 76 HB3 0.07 0.15 0.04 -0.04 3.06 3.28 1k59A1 PHE 76 HD2 0.05 0.10 -0.02 -0.04 7.28 7.36 1k59A1 PHE 76 HE2 0.04 -0.05 -0.11 -0.04 7.38 7.21 1k59A1 PHE 76 HZ 0.03 0.11 -0.30 -0.04 7.32 7.12 1k59A1 GLN 77 H 0.36 0.15 0.19 -0.55 8.47 8.63 1k59A1 GLN 77 HA 0.40 0.20 0.82 -0.75 4.36 5.04 1k59A1 GLN 77 HB2 0.29 -0.04 0.16 -0.04 2.15 2.51 1k59A1 GLN 77 HB3 0.25 0.05 0.07 -0.04 2.02 2.35 1k59A1 GLN 77 HG2 0.28 -0.06 0.03 -0.04 2.40 2.61 1k59A1 GLN 77 HG3 0.09 -0.01 0.04 -0.04 2.39 2.47 1k59A1 GLN 77 HE21 -0.34 -0.01 -0.03 -0.04 6.97 6.55 1k59A1 GLN 77 HE22 -0.40 -0.03 -0.03 -0.04 7.69 7.19 1k59A1 VAL 78 H 0.18 0.65 0.42 -0.55 8.24 8.94 1k59A1 VAL 78 HA -0.18 0.25 0.92 -0.75 4.13 4.36 1k59A1 VAL 78 HB -0.29 0.04 -0.02 -0.04 2.12 1.81 1k59A1 VAL 78 HG13 0.02 0.01 -0.36 -0.04 0.97 0.60 1k59A1 VAL 78 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 1k59A1 THR 79 H -0.07 0.57 0.28 -0.55 8.28 8.51 1k59A1 THR 79 HA 0.08 0.24 1.00 -0.75 4.39 4.95 1k59A1 THR 79 HB 0.36 -0.02 0.04 -0.04 4.32 4.66 1k59A1 THR 79 HG23 0.18 -0.01 -0.26 -0.04 1.22 1.09 1k59A1 THR 80 H 0.03 0.66 0.30 -0.55 8.28 8.72 1k59A1 THR 80 HA -0.07 0.20 1.06 -0.75 4.39 4.83 1k59A1 THR 80 HB 0.03 0.01 0.16 -0.04 4.32 4.49 1k59A1 THR 80 HG23 0.04 0.01 -0.25 -0.04 1.22 0.98 1k59A1 CYS 81 H 0.00 0.79 0.34 -0.55 8.50 9.09 1k59A1 CYS 81 HA 0.11 0.16 0.81 -0.75 4.58 4.90 1k59A1 CYS 81 HB2 -0.16 0.05 0.12 -0.04 2.97 2.94 1k59A1 CYS 81 HB3 -0.23 -0.04 -0.13 -0.04 2.97 2.53 1k59A1 LYS 82 H 0.19 0.58 0.28 -0.55 8.42 8.91 1k59A1 LYS 82 HA 0.18 0.22 1.05 -0.75 4.32 5.02 1k59A1 LYS 82 HB2 0.10 -0.01 0.03 -0.04 1.87 1.95 1k59A1 LYS 82 HB3 0.10 -0.06 0.08 -0.04 1.79 1.87 1k59A1 LYS 82 HG2 0.08 0.07 0.13 -0.04 1.46 1.71 1k59A1 LYS 82 HG3 0.07 -0.06 -0.01 -0.04 1.46 1.42 1k59A1 LYS 82 HD2 0.06 -0.10 -0.04 -0.04 1.69 1.57 1k59A1 LYS 82 HD3 0.06 0.30 -0.06 -0.04 1.68 1.94 1k59A1 LYS 82 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 1k59A1 LYS 82 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 1k59A1 LEU 83 H 0.13 0.72 0.27 -0.55 8.37 8.94 1k59A1 LEU 83 HA -0.54 0.06 0.46 -0.75 4.35 3.57 1k59A1 LEU 83 HB2 -0.09 0.17 0.12 -0.04 1.64 1.80 1k59A1 LEU 83 HB3 -0.07 -0.06 0.17 -0.04 1.64 1.64 1k59A1 LEU 83 HG -0.19 0.06 -0.21 -0.04 1.64 1.26 1k59A1 LEU 83 HD13 -0.52 0.03 -0.02 -0.04 0.93 0.39 1k59A1 LEU 83 HD23 -0.12 0.01 -0.23 -0.04 0.89 0.51 1k59A1 HIS 84 H -0.13 0.84 0.48 -0.55 8.41 9.06 1k59A1 HIS 84 HA -0.05 0.08 0.84 -0.75 4.63 4.75 1k59A1 HIS 84 HB2 -0.02 -0.01 -0.03 -0.04 3.26 3.16 1k59A1 HIS 84 HB3 -0.07 0.04 -0.02 -0.04 3.20 3.10 1k59A1 HIS 84 HD2 -0.03 -0.03 -0.11 -0.04 6.97 6.75 1k59A1 HIS 84 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.68 1k59A1 GLY 85 H -0.37 0.07 0.11 -0.55 8.43 7.69 1k59A1 GLY 85 HA2 -0.38 -0.05 0.38 -0.51 4.01 3.45 1k59A1 GLY 85 HA3 -0.32 0.22 0.80 -0.51 4.01 4.20 1k59A1 GLY 86 H -0.11 0.11 0.08 -0.55 8.43 7.96 1k59A1 GLY 86 HA2 -0.07 0.24 0.73 -0.51 4.01 4.40 1k59A1 GLY 86 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 1k59A1 SER 87 H -0.08 0.40 -0.24 -0.55 8.46 7.99 1k59A1 SER 87 HA 0.00 0.14 0.65 -0.75 4.49 4.52 1k59A1 SER 87 HB2 0.02 0.03 -0.06 -0.04 3.95 3.90 1k59A1 SER 87 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 1k59A1 PRO 88 HA -0.24 0.20 0.54 -0.51 4.44 4.42 1k59A1 PRO 88 HB2 -0.66 -0.00 0.05 -0.04 2.28 1.63 1k59A1 PRO 88 HB3 -0.24 0.04 0.05 -0.04 2.02 1.83 1k59A1 PRO 88 HG2 -0.21 0.03 -0.00 -0.04 2.03 1.80 1k59A1 PRO 88 HG3 -0.07 0.03 0.03 -0.04 2.03 1.98 1k59A1 PRO 88 HD2 0.11 0.10 0.19 -0.04 3.68 4.03 1k59A1 PRO 88 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 1k59A1 TRP 89 H 0.07 0.08 -0.32 -0.55 7.97 7.24 1k59A1 TRP 89 HA -0.00 0.18 0.99 -0.75 4.62 5.04 1k59A1 TRP 89 HB2 -0.01 -0.03 0.02 -0.04 3.23 3.17 1k59A1 TRP 89 HB3 -0.00 0.08 0.03 -0.04 3.23 3.30 1k59A1 TRP 89 HD1 -0.01 -0.02 -0.04 -0.04 7.22 7.12 1k59A1 TRP 89 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 1k59A1 TRP 89 HE3 0.01 0.09 0.09 -0.04 7.59 7.74 1k59A1 TRP 89 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1k59A1 TRP 89 HZ3 0.01 0.01 -0.10 -0.04 7.13 7.00 1k59A1 TRP 89 HH2 0.01 0.02 -0.10 -0.04 7.19 7.08 1k59A1 PRO 90 HA 0.08 -0.13 0.23 -0.51 4.44 4.11 1k59A1 PRO 90 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 1k59A1 PRO 90 HB3 0.09 -0.04 0.12 -0.04 2.02 2.14 1k59A1 PRO 90 HG2 0.20 -0.04 0.12 -0.04 2.03 2.27 1k59A1 PRO 90 HG3 0.14 0.36 0.21 -0.04 2.03 2.69 1k59A1 PRO 90 HD2 0.57 0.02 0.21 -0.04 3.68 4.44 1k59A1 PRO 90 HD3 0.29 0.16 0.28 -0.04 3.65 4.34 1k59A1 PRO 91 HA 0.05 -0.03 0.40 -0.51 4.44 4.36 1k59A1 PRO 91 HB2 0.02 0.02 -0.07 -0.04 2.28 2.20 1k59A1 PRO 91 HB3 0.03 0.00 0.05 -0.04 2.02 2.07 1k59A1 PRO 91 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1k59A1 PRO 91 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1k59A1 PRO 91 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1k59A1 PRO 91 HD3 0.04 0.16 0.51 -0.04 3.65 4.33 1k59A1 CYS 92 H 0.04 0.13 0.10 -0.55 8.50 8.22 1k59A1 CYS 92 HA -0.12 0.24 0.73 -0.75 4.58 4.68 1k59A1 CYS 92 HB2 0.17 -0.04 0.05 -0.04 2.97 3.11 1k59A1 CYS 92 HB3 -0.23 0.09 -0.07 -0.04 2.97 2.72 1k59A1 GLN 93 H -0.17 0.34 0.19 -0.55 8.47 8.29 1k59A1 GLN 93 HA 0.01 0.06 0.75 -0.75 4.36 4.43 1k59A1 GLN 93 HB2 0.01 0.15 0.17 -0.04 2.15 2.44 1k59A1 GLN 93 HB3 0.15 -0.04 -0.05 -0.04 2.02 2.03 1k59A1 GLN 93 HG2 0.08 -0.04 -0.01 -0.04 2.40 2.39 1k59A1 GLN 93 HG3 0.04 0.00 -0.09 -0.04 2.39 2.31 1k59A1 GLN 93 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 1k59A1 GLN 93 HE22 0.03 0.02 -0.08 -0.04 7.69 7.63 1k59A1 TYR 94 H 0.14 0.14 0.14 -0.55 8.29 8.16 1k59A1 TYR 94 HA 0.06 0.40 0.96 -0.75 4.56 5.22 1k59A1 TYR 94 HB2 0.02 -0.10 -0.14 -0.04 3.06 2.80 1k59A1 TYR 94 HB3 0.04 -0.03 -0.24 -0.04 2.98 2.71 1k59A1 TYR 94 HD2 0.01 -0.06 -0.59 -0.04 7.15 6.48 1k59A1 TYR 94 HE2 -0.01 0.09 -0.22 -0.04 6.85 6.66 1k59A1 ARG 95 H 0.17 0.73 0.30 -0.55 8.46 9.10 1k59A1 ARG 95 HA 0.06 0.01 0.93 -0.75 4.34 4.59 1k59A1 ARG 95 HB2 0.06 0.12 0.15 -0.04 1.90 2.19 1k59A1 ARG 95 HB3 0.04 0.03 0.03 -0.04 1.80 1.85 1k59A1 ARG 95 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.57 1k59A1 ARG 95 HG3 -0.05 -0.00 -0.18 -0.04 1.67 1.39 1k59A1 ARG 95 HD2 -0.09 -0.02 -0.01 -0.04 3.22 3.05 1k59A1 ARG 95 HD3 -0.27 -0.04 -0.06 -0.04 3.22 2.81 1k59A1 ALA 96 H 0.07 0.01 0.14 -0.55 8.40 8.07 1k59A1 ALA 96 HA 0.10 0.42 0.99 -0.75 4.34 5.10 1k59A1 ALA 96 HB3 0.10 -0.04 -0.28 -0.04 1.41 1.16 1k59A1 THR 97 H 0.08 0.54 0.27 -0.55 8.28 8.62 1k59A1 THR 97 HA 0.05 0.10 0.93 -0.75 4.39 4.72 1k59A1 THR 97 HB 0.07 -0.00 0.18 -0.04 4.32 4.52 1k59A1 THR 97 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 1k59A1 ALA 98 H 0.04 0.11 0.18 -0.55 8.40 8.19 1k59A1 ALA 98 HA 0.07 0.22 0.97 -0.75 4.34 4.84 1k59A1 ALA 98 HB3 0.02 -0.00 0.15 -0.04 1.41 1.54 1k59A1 GLY 99 H 0.11 0.70 0.45 -0.55 8.43 9.13 1k59A1 GLY 99 HA2 0.13 0.12 0.68 -0.51 4.01 4.43 1k59A1 GLY 99 HA3 0.14 0.04 0.28 -0.51 4.01 3.96 1k59A1 PHE 100 H 0.21 0.23 0.07 -0.55 8.34 8.30 1k59A1 PHE 100 HA 0.10 0.41 0.83 -0.75 4.62 5.20 1k59A1 PHE 100 HB2 0.05 0.02 -0.13 -0.04 3.15 3.05 1k59A1 PHE 100 HB3 0.04 -0.03 0.10 -0.04 3.06 3.13 1k59A1 PHE 100 HD2 0.04 0.00 -0.22 -0.04 7.28 7.06 1k59A1 PHE 100 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.18 1k59A1 PHE 100 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.15 1k59A1 ARG 101 H -0.06 0.57 0.26 -0.55 8.46 8.68 1k59A1 ARG 101 HA -0.25 0.06 0.46 -0.75 4.34 3.85 1k59A1 ARG 101 HB2 -0.03 -0.06 0.18 -0.04 1.90 1.95 1k59A1 ARG 101 HB3 0.01 0.10 -0.02 -0.04 1.80 1.84 1k59A1 ARG 101 HG2 0.18 -0.11 -0.21 -0.04 1.67 1.48 1k59A1 ARG 101 HG3 0.15 0.09 -0.27 -0.04 1.67 1.61 1k59A1 ARG 101 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1k59A1 ARG 101 HD3 -0.07 -0.00 -0.10 -0.04 3.22 3.01 1k59A1 ASN 102 H -0.06 0.11 0.11 -0.55 8.53 8.14 1k59A1 ASN 102 HA 0.12 0.18 0.64 -0.75 4.76 4.94 1k59A1 ASN 102 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1k59A1 ASN 102 HB3 -0.03 0.05 -0.18 -0.04 2.79 2.58 1k59A1 ASN 102 HD21 -0.05 -0.10 -0.04 -0.04 7.03 6.79 1k59A1 ASN 102 HD22 -0.04 0.39 0.00 -0.04 7.74 8.05 1k59A1 VAL 103 H 0.11 0.17 0.24 -0.55 8.24 8.21 1k59A1 VAL 103 HA 0.01 0.24 1.00 -0.75 4.13 4.63 1k59A1 VAL 103 HB 0.04 0.01 0.02 -0.04 2.12 2.14 1k59A1 VAL 103 HG13 0.14 0.02 -0.21 -0.04 0.97 0.88 1k59A1 VAL 103 HG23 -0.16 -0.00 -0.10 -0.04 0.95 0.64 1k59A1 VAL 104 H -0.05 0.22 0.21 -0.55 8.24 8.07 1k59A1 VAL 104 HA -0.11 0.39 1.15 -0.75 4.13 4.80 1k59A1 VAL 104 HB -0.10 -0.03 0.20 -0.04 2.12 2.15 1k59A1 VAL 104 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1k59A1 VAL 104 HG23 -0.37 0.00 -0.12 -0.04 0.95 0.42 1k59A1 VAL 105 H -0.04 0.63 0.38 -0.55 8.24 8.66 1k59A1 VAL 105 HA -0.04 0.14 1.05 -0.75 4.13 4.53 1k59A1 VAL 105 HB -0.18 0.01 0.16 -0.04 2.12 2.07 1k59A1 VAL 105 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 1k59A1 VAL 105 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 1k59A1 ALA 106 H 0.02 0.51 0.36 -0.55 8.40 8.73 1k59A1 ALA 106 HA 0.02 0.21 0.94 -0.75 4.34 4.75 1k59A1 ALA 106 HB3 0.09 -0.00 0.03 -0.04 1.41 1.48 1k59A1 CYS 107 H -0.02 0.27 0.13 -0.55 8.50 8.32 1k59A1 CYS 107 HA -0.09 0.28 0.92 -0.75 4.58 4.93 1k59A1 CYS 107 HB2 -0.04 0.05 -0.01 -0.04 2.97 2.92 1k59A1 CYS 107 HB3 -0.07 -0.10 -0.17 -0.04 2.97 2.59 1k59A1 GLU 108 H -0.06 0.75 0.20 -0.55 8.60 8.94 1k59A1 GLU 108 HA -0.03 0.12 0.73 -0.75 4.29 4.36 1k59A1 GLU 108 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.95 1k59A1 GLU 108 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1k59A1 GLU 108 HG2 -0.01 -0.00 0.11 -0.04 2.34 2.40 1k59A1 GLU 108 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 1k59A1 ASN 109 H -0.03 0.19 0.10 -0.55 8.53 8.25 1k59A1 ASN 109 HA -0.03 0.05 0.33 -0.75 4.76 4.36 1k59A1 ASN 109 HB2 -0.04 0.12 0.06 -0.04 2.88 2.98 1k59A1 ASN 109 HB3 -0.03 0.03 0.18 -0.04 2.79 2.93 1k59A1 ASN 109 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 1k59A1 ASN 109 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 1k59A1 GLY 110 H -0.05 0.06 -0.25 -0.55 8.43 7.64 1k59A1 GLY 110 HA2 -0.07 0.05 0.19 -0.51 4.01 3.66 1k59A1 GLY 110 HA3 -0.08 0.07 0.33 -0.51 4.01 3.82 1k59A1 LEU 111 H -0.11 0.25 -0.47 -0.55 8.37 7.50 1k59A1 LEU 111 HA -0.28 0.25 0.99 -0.75 4.35 4.56 1k59A1 LEU 111 HB2 -0.17 0.06 0.03 -0.04 1.64 1.53 1k59A1 LEU 111 HB3 -0.46 0.04 -0.04 -0.04 1.64 1.14 1k59A1 LEU 111 HG -0.23 0.13 -0.18 -0.04 1.64 1.32 1k59A1 LEU 111 HD13 -0.34 -0.03 0.02 -0.04 0.93 0.54 1k59A1 LEU 111 HD23 -0.65 0.05 0.01 -0.04 0.89 0.26 1k59A1 PRO 112 HA -0.28 0.16 0.57 -0.51 4.44 4.38 1k59A1 PRO 112 HB2 -1.42 0.02 -0.07 -0.04 2.28 0.77 1k59A1 PRO 112 HB3 -0.38 0.06 -0.02 -0.04 2.02 1.64 1k59A1 PRO 112 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1k59A1 PRO 112 HG3 -0.09 0.05 -0.16 -0.04 2.03 1.79 1k59A1 PRO 112 HD2 -0.32 0.07 0.21 -0.04 3.68 3.60 1k59A1 PRO 112 HD3 -0.17 0.19 0.16 -0.04 3.65 3.79 1k59A1 VAL 113 H -0.17 0.58 0.41 -0.55 8.24 8.51 1k59A1 VAL 113 HA 0.06 0.23 0.83 -0.75 4.13 4.50 1k59A1 VAL 113 HB 0.09 -0.06 0.00 -0.04 2.12 2.12 1k59A1 VAL 113 HG13 0.03 0.03 -0.30 -0.04 0.97 0.69 1k59A1 VAL 113 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1k59A1 HIS 114 H -0.10 0.20 0.25 -0.55 8.41 8.21 1k59A1 HIS 114 HA 0.20 0.16 0.60 -0.75 4.63 4.83 1k59A1 HIS 114 HB2 0.06 0.15 -0.06 -0.04 3.26 3.37 1k59A1 HIS 114 HB3 0.01 -0.10 -0.02 -0.04 3.20 3.04 1k59A1 HIS 114 HD2 0.01 -0.08 -0.32 -0.04 6.97 6.53 1k59A1 HIS 114 HE1 0.04 -0.01 0.00 -0.04 7.75 7.73 1k59A1 LEU 115 H -0.40 0.26 0.15 -0.55 8.37 7.84 1k59A1 LEU 115 HA -0.14 0.23 1.09 -0.75 4.35 4.78 1k59A1 LEU 115 HB2 -0.28 0.02 -0.03 -0.04 1.64 1.32 1k59A1 LEU 115 HB3 -0.87 -0.01 0.09 -0.04 1.64 0.82 1k59A1 LEU 115 HG -0.11 0.02 -0.25 -0.04 1.64 1.26 1k59A1 LEU 115 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.83 1k59A1 LEU 115 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.41 1k59A1 ASP 116 H -0.11 0.63 0.18 -0.55 8.40 8.55 1k59A1 ASP 116 HA -0.07 0.08 0.69 -0.75 4.63 4.57 1k59A1 ASP 116 HB2 0.07 0.02 -0.02 -0.04 2.71 2.74 1k59A1 ASP 116 HB3 -0.02 0.06 0.16 -0.04 2.70 2.87 1k59A1 GLY 117 H -0.04 0.28 0.15 -0.55 8.43 8.28 1k59A1 GLY 117 HA2 0.22 0.13 0.34 -0.51 4.01 4.20 1k59A1 GLY 117 HA3 0.06 0.11 0.26 -0.51 4.01 3.93 1k59A1 SER 118 H 0.01 0.06 -0.33 -0.55 8.46 7.65 1k59A1 SER 118 HA 0.02 0.12 0.39 -0.75 4.49 4.26 1k59A1 SER 118 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1k59A1 SER 118 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1k59A1 ILE 119 H -0.18 0.19 -0.26 -0.55 8.25 7.45 1k59A1 ILE 119 HA -0.16 0.11 0.32 -0.75 4.18 3.69 1k59A1 ILE 119 HB -0.36 0.03 0.09 -0.04 1.89 1.62 1k59A1 ILE 119 HG12 -0.48 0.08 0.03 -0.04 1.49 1.08 1k59A1 ILE 119 HG13 -1.64 0.06 -0.33 -0.04 1.21 -0.74 1k59A1 ILE 119 HG23 -0.14 -0.02 -0.02 -0.04 0.93 0.71 1k59A1 ILE 119 HD13 -0.50 -0.02 -0.02 -0.04 0.88 0.30 1k59A1 PHE 120 H -0.05 0.30 -0.79 -0.55 8.34 7.24 1k59A1 PHE 120 HA 0.00 0.21 0.86 -0.75 4.62 4.94 1k59A1 PHE 120 HB2 -0.02 0.10 -0.06 -0.04 3.15 3.12 1k59A1 PHE 120 HB3 0.00 -0.05 -0.01 -0.04 3.06 2.96 1k59A1 PHE 120 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 1k59A1 PHE 120 HE2 -0.05 -0.01 -0.14 -0.04 7.38 7.14 1k59A1 PHE 120 HZ -0.04 0.03 -0.14 -0.04 7.32 7.12 1k59A1 ARG 121 H 0.06 0.29 -0.09 -0.55 8.46 8.17 1k59A1 ARG 121 HA 0.08 0.11 0.67 -0.75 4.34 4.44 1k59A1 ARG 121 HB2 0.04 -0.02 0.02 -0.04 1.90 1.90 1k59A1 ARG 121 HB3 0.06 -0.01 0.01 -0.04 1.80 1.81 1k59A1 ARG 121 HG2 0.05 0.07 0.06 -0.04 1.67 1.81 1k59A1 ARG 121 HG3 0.02 0.24 0.26 -0.04 1.67 2.15 1k59A1 ARG 121 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 1k59A1 ARG 121 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 1k59A1 ARG 122 H 0.06 0.25 -0.06 -0.55 8.46 8.15 1k59A1 ARG 122 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1k59A1 ARG 122 HB2 0.03 0.02 0.00 -0.04 1.90 1.91 1k59A1 ARG 122 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 1k59A1 ARG 122 HG2 0.04 -0.02 0.20 -0.04 1.67 1.85 1k59A1 ARG 122 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 1k59A1 ARG 122 HD2 0.07 0.12 0.10 -0.04 3.22 3.47 1k59A1 ARG 122 HD3 0.06 -0.04 0.05 -0.04 3.22 3.24 1k59A1 PRO 123 HA 0.02 0.14 0.28 -0.51 4.44 4.36 1k59A1 PRO 123 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1k59A1 PRO 123 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1k59A1 PRO 123 HG2 0.01 -0.03 0.06 -0.04 2.03 2.03 1k59A1 PRO 123 HG3 0.01 0.07 0.04 -0.04 2.03 2.12 1k59A1 PRO 123 HD2 0.01 -0.00 0.14 -0.04 3.68 3.79 1k59A1 PRO 123 HD3 0.01 0.67 0.54 -0.04 3.65 4.84