============================================================================= 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. TYR 40 0.840 -17.646 8.641 -12.949 -99.200 -91.000 PHE 50 1.000 3.849 7.763 -4.024 -99.200 -91.000 TYR 52 0.840 0.731 5.750 5.140 -99.200 -91.000 HIS 63 0.900 7.105 -9.721 13.740 -99.200 -91.000 TYR 65 0.840 5.092 -4.590 10.510 -99.200 -91.000 HIS 91 0.900 17.438 -4.372 15.496 -99.200 -91.000 HIS 92 0.900 20.188 -2.305 8.094 -99.200 -91.000 HIS 93 0.900 21.919 -9.031 11.742 -99.200 -91.000 HIS 94 0.900 27.393 -0.423 11.668 -99.200 -91.000 HIS 95 0.900 21.905 1.230 14.013 -99.200 -91.000 HIS 96 0.900 25.122 -3.481 19.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpuA9 SER 1 HA 0.00 -0.05 0.16 -0.75 4.49 3.85 2kpuA9 SER 1 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 2kpuA9 SER 1 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.85 2kpuA9 SER 2 H 0.00 0.12 0.03 -0.55 8.46 8.06 2kpuA9 SER 2 HA 0.00 0.17 0.87 -0.75 4.49 4.77 2kpuA9 SER 2 HB2 0.00 -0.00 0.05 -0.04 3.95 3.95 2kpuA9 SER 2 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2kpuA9 GLN 3 H 0.00 0.23 0.07 -0.55 8.47 8.23 2kpuA9 GLN 3 HA 0.00 0.03 0.45 -0.75 4.36 4.09 2kpuA9 GLN 3 HB2 0.00 0.04 0.02 -0.04 2.15 2.17 2kpuA9 GLN 3 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2kpuA9 GLN 3 HG2 0.01 0.05 -0.30 -0.04 2.40 2.11 2kpuA9 GLN 3 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2kpuA9 GLN 3 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 2kpuA9 GLN 3 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2kpuA9 THR 4 H 0.00 0.13 0.22 -0.55 8.28 8.09 2kpuA9 THR 4 HA 0.00 0.07 0.56 -0.75 4.39 4.27 2kpuA9 THR 4 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 2kpuA9 THR 4 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 2kpuA9 LEU 5 H 0.01 0.18 0.21 -0.55 8.37 8.22 2kpuA9 LEU 5 HA 0.02 0.13 0.81 -0.75 4.35 4.55 2kpuA9 LEU 5 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2kpuA9 LEU 5 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 2kpuA9 LEU 5 HG 0.01 0.09 0.04 -0.04 1.64 1.74 2kpuA9 LEU 5 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2kpuA9 LEU 5 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2kpuA9 ASP 6 H 0.03 0.20 0.17 -0.55 8.40 8.25 2kpuA9 ASP 6 HA 0.04 0.13 0.24 -0.75 4.63 4.28 2kpuA9 ASP 6 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 2kpuA9 ASP 6 HB3 0.05 0.04 0.09 -0.04 2.70 2.84 2kpuA9 ARG 7 H 0.07 -0.03 -0.45 -0.55 8.46 7.50 2kpuA9 ARG 7 HA 0.36 0.19 0.65 -0.75 4.34 4.79 2kpuA9 ARG 7 HB2 0.08 -0.04 0.01 -0.04 1.90 1.91 2kpuA9 ARG 7 HB3 0.14 0.03 0.11 -0.04 1.80 2.03 2kpuA9 ARG 7 HG2 0.35 0.06 -0.01 -0.04 1.67 2.02 2kpuA9 ARG 7 HG3 0.12 -0.08 -0.05 -0.04 1.67 1.62 2kpuA9 ARG 7 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.23 2kpuA9 ARG 7 HD3 0.15 0.02 0.01 -0.04 3.22 3.35 2kpuA9 ASP 8 H 0.01 0.36 -0.43 -0.55 8.40 7.79 2kpuA9 ASP 8 HA -0.08 0.30 1.01 -0.75 4.63 5.11 2kpuA9 ASP 8 HB2 -0.01 -0.06 0.19 -0.04 2.71 2.79 2kpuA9 ASP 8 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.69 2kpuA9 PRO 9 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2kpuA9 PRO 9 HB2 -0.05 -0.06 0.11 -0.04 2.28 2.25 2kpuA9 PRO 9 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.97 2kpuA9 PRO 9 HG2 -0.10 -0.03 -0.12 -0.04 2.03 1.73 2kpuA9 PRO 9 HG3 -0.04 0.03 0.01 -0.04 2.03 1.99 2kpuA9 PRO 9 HD2 -0.12 0.27 0.19 -0.04 3.68 3.98 2kpuA9 PRO 9 HD3 -0.14 0.23 -0.33 -0.04 3.65 3.37 2kpuA9 THR 10 H -0.01 0.24 0.31 -0.55 8.28 8.26 2kpuA9 THR 10 HA -0.02 0.12 1.01 -0.75 4.39 4.74 2kpuA9 THR 10 HB -0.01 -0.03 0.20 -0.04 4.32 4.44 2kpuA9 THR 10 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 2kpuA9 LEU 11 H -0.02 0.78 0.32 -0.55 8.37 8.91 2kpuA9 LEU 11 HA -0.02 0.11 0.77 -0.75 4.35 4.46 2kpuA9 LEU 11 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 2kpuA9 LEU 11 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 2kpuA9 LEU 11 HG -0.03 0.06 -0.25 -0.04 1.64 1.38 2kpuA9 LEU 11 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2kpuA9 LEU 11 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.66 2kpuA9 THR 12 H -0.02 0.17 0.11 -0.55 8.28 7.99 2kpuA9 THR 12 HA -0.00 0.42 1.06 -0.75 4.39 5.11 2kpuA9 THR 12 HB -0.00 -0.04 0.14 -0.04 4.32 4.37 2kpuA9 THR 12 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.92 2kpuA9 LEU 13 H 0.00 0.55 0.15 -0.55 8.37 8.52 2kpuA9 LEU 13 HA -0.02 0.20 0.70 -0.75 4.35 4.48 2kpuA9 LEU 13 HB2 0.03 -0.05 -0.11 -0.04 1.64 1.47 2kpuA9 LEU 13 HB3 0.03 0.01 -0.16 -0.04 1.64 1.48 2kpuA9 LEU 13 HG -0.02 -0.04 -0.21 -0.04 1.64 1.33 2kpuA9 LEU 13 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.63 2kpuA9 LEU 13 HD23 -0.08 0.06 -0.26 -0.04 0.89 0.57 2kpuA9 SER 14 H 0.12 0.23 0.22 -0.55 8.46 8.47 2kpuA9 SER 14 HA 0.09 0.06 0.61 -0.75 4.49 4.50 2kpuA9 SER 14 HB2 0.38 -0.02 0.10 -0.04 3.95 4.37 2kpuA9 SER 14 HB3 0.13 0.09 0.01 -0.04 3.93 4.11 2kpuA9 LEU 15 H 0.06 0.55 0.32 -0.55 8.37 8.76 2kpuA9 LEU 15 HA 0.07 0.26 0.74 -0.75 4.35 4.66 2kpuA9 LEU 15 HB2 0.03 -0.06 -0.10 -0.04 1.64 1.47 2kpuA9 LEU 15 HB3 0.03 0.08 0.04 -0.04 1.64 1.74 2kpuA9 LEU 15 HG 0.02 -0.01 -0.32 -0.04 1.64 1.29 2kpuA9 LEU 15 HD13 0.01 0.03 -0.40 -0.04 0.93 0.52 2kpuA9 LEU 15 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.64 2kpuA9 ILE 16 H 0.07 0.79 0.48 -0.55 8.25 9.04 2kpuA9 ILE 16 HA -0.03 0.18 0.93 -0.75 4.18 4.51 2kpuA9 ILE 16 HB -0.11 -0.01 0.01 -0.04 1.89 1.74 2kpuA9 ILE 16 HG12 0.06 0.27 -0.02 -0.04 1.49 1.76 2kpuA9 ILE 16 HG13 0.05 -0.15 -0.23 -0.04 1.21 0.83 2kpuA9 ILE 16 HG23 -0.23 0.03 -0.16 -0.04 0.93 0.52 2kpuA9 ILE 16 HD13 -0.22 -0.00 -0.13 -0.04 0.88 0.48 2kpuA9 ALA 17 H -0.04 0.18 0.16 -0.55 8.40 8.15 2kpuA9 ALA 17 HA -0.02 0.12 0.81 -0.75 4.34 4.49 2kpuA9 ALA 17 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2kpuA9 LYS 18 H 0.01 0.52 0.29 -0.55 8.42 8.69 2kpuA9 LYS 18 HA -0.06 0.17 0.96 -0.75 4.32 4.64 2kpuA9 LYS 18 HB2 -0.06 0.03 -0.16 -0.04 1.87 1.64 2kpuA9 LYS 18 HB3 0.04 -0.01 -0.12 -0.04 1.79 1.66 2kpuA9 LYS 18 HG2 -0.12 -0.01 -0.12 -0.04 1.46 1.16 2kpuA9 LYS 18 HG3 -0.17 0.02 0.02 -0.04 1.46 1.28 2kpuA9 LYS 18 HD2 -0.81 0.03 -0.11 -0.04 1.69 0.76 2kpuA9 LYS 18 HD3 -0.57 -0.02 -0.13 -0.04 1.68 0.92 2kpuA9 LYS 18 HE2 -0.20 -0.02 -0.06 -0.04 2.99 2.67 2kpuA9 LYS 18 HE3 -0.27 0.01 -0.04 -0.04 2.99 2.65 2kpuA9 ASN 19 H -0.06 0.20 0.12 -0.55 8.53 8.24 2kpuA9 ASN 19 HA -0.04 0.05 0.25 -0.75 4.76 4.26 2kpuA9 ASN 19 HB2 -0.03 -0.02 -0.16 -0.04 2.88 2.63 2kpuA9 ASN 19 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.74 2kpuA9 ASN 19 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 2kpuA9 ASN 19 HD22 0.00 0.04 0.02 -0.04 7.74 7.75 2kpuA9 THR 20 H -0.05 0.02 -0.47 -0.55 8.28 7.22 2kpuA9 THR 20 HA -0.06 0.18 0.50 -0.75 4.39 4.25 2kpuA9 THR 20 HB -0.06 -0.01 -0.03 -0.04 4.32 4.18 2kpuA9 THR 20 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.03 2kpuA9 PRO 21 HA -0.06 0.07 0.41 -0.51 4.44 4.34 2kpuA9 PRO 21 HB2 -0.08 -0.17 0.00 -0.04 2.28 1.99 2kpuA9 PRO 21 HB3 -0.05 0.03 0.14 -0.04 2.02 2.09 2kpuA9 PRO 21 HG2 -0.03 0.04 0.10 -0.04 2.03 2.09 2kpuA9 PRO 21 HG3 -0.03 0.13 0.12 -0.04 2.03 2.21 2kpuA9 PRO 21 HD2 -0.06 0.01 0.18 -0.04 3.68 3.78 2kpuA9 PRO 21 HD3 -0.05 0.44 0.42 -0.04 3.65 4.42 2kpuA9 ALA 22 H -0.11 0.15 0.17 -0.55 8.40 8.06 2kpuA9 ALA 22 HA -0.16 0.21 0.50 -0.75 4.34 4.14 2kpuA9 ALA 22 HB3 -0.16 0.01 0.11 -0.04 1.41 1.32 2kpuA9 ASN 23 H -0.21 0.02 -0.35 -0.55 8.53 7.44 2kpuA9 ASN 23 HA -0.52 0.17 0.65 -0.75 4.76 4.30 2kpuA9 ASN 23 HB2 -0.61 0.03 0.10 -0.04 2.88 2.36 2kpuA9 ASN 23 HB3 -0.33 -0.04 0.03 -0.04 2.79 2.41 2kpuA9 ASN 23 HD21 -0.10 -0.10 0.02 -0.04 7.03 6.81 2kpuA9 ASN 23 HD22 -0.03 0.09 -0.01 -0.04 7.74 7.75 2kpuA9 SER 24 H -0.09 0.32 -0.51 -0.55 8.46 7.63 2kpuA9 SER 24 HA -0.07 0.23 0.96 -0.75 4.49 4.86 2kpuA9 SER 24 HB2 -0.04 -0.02 -0.18 -0.04 3.95 3.67 2kpuA9 SER 24 HB3 -0.04 0.02 -0.24 -0.04 3.93 3.63 2kpuA9 MET 25 H -0.08 0.59 0.24 -0.55 8.47 8.68 2kpuA9 MET 25 HA 0.02 0.18 0.82 -0.75 4.52 4.78 2kpuA9 MET 25 HB2 -0.25 0.04 -0.07 -0.04 2.15 1.83 2kpuA9 MET 25 HB3 -0.26 -0.04 0.11 -0.04 2.03 1.80 2kpuA9 MET 25 HG2 -0.03 0.04 -0.42 -0.04 2.63 2.17 2kpuA9 MET 25 HG3 0.03 0.03 -0.05 -0.04 2.56 2.53 2kpuA9 MET 25 HE3 -0.20 -0.00 -0.05 -0.04 2.10 1.80 2kpuA9 ILE 26 H -0.02 0.22 0.02 -0.55 8.25 7.92 2kpuA9 ILE 26 HA -0.01 0.12 0.71 -0.75 4.18 4.24 2kpuA9 ILE 26 HB -0.02 0.03 0.13 -0.04 1.89 1.99 2kpuA9 ILE 26 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 2kpuA9 ILE 26 HG13 -0.04 -0.02 -0.04 -0.04 1.21 1.07 2kpuA9 ILE 26 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 2kpuA9 ILE 26 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 2kpuA9 MET 27 H -0.00 0.60 0.27 -0.55 8.47 8.79 2kpuA9 MET 27 HA -0.01 0.04 0.34 -0.75 4.52 4.14 2kpuA9 MET 27 HB2 0.01 0.05 0.13 -0.04 2.15 2.29 2kpuA9 MET 27 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 2kpuA9 MET 27 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.53 2kpuA9 MET 27 HG3 -0.02 0.06 0.05 -0.04 2.56 2.61 2kpuA9 MET 27 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2kpuA9 THR 28 H 0.01 0.06 -0.16 -0.55 8.28 7.65 2kpuA9 THR 28 HA 0.01 0.07 0.61 -0.75 4.39 4.33 2kpuA9 THR 28 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 2kpuA9 THR 28 HG23 0.02 0.07 -0.05 -0.04 1.22 1.22 2kpuA9 LYS 29 H 0.01 0.14 0.16 -0.55 8.42 8.18 2kpuA9 LYS 29 HA 0.00 0.04 0.38 -0.75 4.32 3.99 2kpuA9 LYS 29 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 2kpuA9 LYS 29 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 2kpuA9 LYS 29 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2kpuA9 LYS 29 HG3 0.00 0.08 0.12 -0.04 1.46 1.63 2kpuA9 LYS 29 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2kpuA9 LYS 29 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2kpuA9 LYS 29 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2kpuA9 LYS 29 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 2kpuA9 LEU 30 H 0.00 0.06 0.19 -0.55 8.37 8.07 2kpuA9 LEU 30 HA 0.01 0.02 0.24 -0.75 4.35 3.86 2kpuA9 LEU 30 HB2 0.00 -0.02 0.21 -0.04 1.64 1.79 2kpuA9 LEU 30 HB3 0.01 0.10 0.01 -0.04 1.64 1.73 2kpuA9 LEU 30 HG -0.01 -0.02 0.11 -0.04 1.64 1.69 2kpuA9 LEU 30 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2kpuA9 LEU 30 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2kpuA9 PRO 31 HA 0.02 0.12 0.57 -0.51 4.44 4.63 2kpuA9 PRO 31 HB2 0.02 -0.05 0.22 -0.04 2.28 2.42 2kpuA9 PRO 31 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2kpuA9 PRO 31 HG2 0.02 0.04 -0.09 -0.04 2.03 1.96 2kpuA9 PRO 31 HG3 0.02 0.00 0.03 -0.04 2.03 2.03 2kpuA9 PRO 31 HD2 0.02 0.03 0.05 -0.04 3.68 3.74 2kpuA9 PRO 31 HD3 0.01 0.21 0.09 -0.04 3.65 3.92 2kpuA9 SER 32 H 0.02 0.15 0.17 -0.55 8.46 8.24 2kpuA9 SER 32 HA 0.04 0.13 1.05 -0.75 4.49 4.95 2kpuA9 SER 32 HB2 0.02 -0.05 -0.06 -0.04 3.95 3.82 2kpuA9 SER 32 HB3 0.03 0.10 -0.29 -0.04 3.93 3.73 2kpuA9 VAL 33 H 0.03 0.84 0.24 -0.55 8.24 8.80 2kpuA9 VAL 33 HA 0.01 0.23 0.88 -0.75 4.13 4.49 2kpuA9 VAL 33 HB 0.01 -0.03 -0.15 -0.04 2.12 1.91 2kpuA9 VAL 33 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2kpuA9 VAL 33 HG23 -0.01 0.01 -0.40 -0.04 0.95 0.51 2kpuA9 ARG 34 H 0.00 0.87 0.35 -0.55 8.46 9.12 2kpuA9 ARG 34 HA -0.00 0.24 1.05 -0.75 4.34 4.87 2kpuA9 ARG 34 HB2 -0.00 0.04 0.23 -0.04 1.90 2.12 2kpuA9 ARG 34 HB3 -0.00 -0.05 -0.03 -0.04 1.80 1.68 2kpuA9 ARG 34 HG2 -0.00 0.02 -0.07 -0.04 1.67 1.57 2kpuA9 ARG 34 HG3 0.00 0.03 -0.09 -0.04 1.67 1.57 2kpuA9 ARG 34 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 2kpuA9 ARG 34 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2kpuA9 VAL 35 H -0.01 0.92 0.33 -0.55 8.24 8.92 2kpuA9 VAL 35 HA -0.01 0.26 0.96 -0.75 4.13 4.59 2kpuA9 VAL 35 HB -0.02 0.02 0.02 -0.04 2.12 2.10 2kpuA9 VAL 35 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2kpuA9 VAL 35 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.84 2kpuA9 LYS 36 H -0.02 0.12 0.26 -0.55 8.42 8.23 2kpuA9 LYS 36 HA -0.02 0.24 1.10 -0.75 4.32 4.89 2kpuA9 LYS 36 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 2kpuA9 LYS 36 HB3 -0.02 -0.11 0.14 -0.04 1.79 1.76 2kpuA9 LYS 36 HG2 -0.03 0.07 -0.21 -0.04 1.46 1.25 2kpuA9 LYS 36 HG3 -0.03 0.07 -0.06 -0.04 1.46 1.40 2kpuA9 LYS 36 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2kpuA9 LYS 36 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.52 2kpuA9 LYS 36 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 2kpuA9 LYS 36 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2kpuA9 THR 37 H -0.04 0.59 0.28 -0.55 8.28 8.56 2kpuA9 THR 37 HA -0.04 0.13 1.17 -0.75 4.39 4.89 2kpuA9 THR 37 HB -0.05 0.00 -0.12 -0.04 4.32 4.11 2kpuA9 THR 37 HG23 -0.03 -0.03 -0.34 -0.04 1.22 0.78 2kpuA9 GLU 38 H -0.05 0.85 0.36 -0.55 8.60 9.21 2kpuA9 GLU 38 HA -0.13 0.19 1.05 -0.75 4.29 4.65 2kpuA9 GLU 38 HB2 -0.05 -0.03 0.21 -0.04 2.09 2.18 2kpuA9 GLU 38 HB3 -0.08 -0.00 0.07 -0.04 1.99 1.94 2kpuA9 GLU 38 HG2 -0.06 0.05 -0.02 -0.04 2.34 2.27 2kpuA9 GLU 38 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 2kpuA9 GLY 39 H -0.32 0.37 0.24 -0.55 8.43 8.18 2kpuA9 GLY 39 HA2 -0.23 0.03 0.29 -0.51 4.01 3.59 2kpuA9 GLY 39 HA3 -0.12 0.13 0.75 -0.51 4.01 4.26 2kpuA9 TYR 40 H 0.02 0.20 0.02 -0.55 8.29 7.97 2kpuA9 TYR 40 HA -0.00 0.20 0.88 -0.75 4.56 4.89 2kpuA9 TYR 40 HB2 -0.00 -0.04 0.11 -0.04 3.06 3.08 2kpuA9 TYR 40 HB3 -0.00 0.06 -0.01 -0.04 2.98 2.98 2kpuA9 TYR 40 HD2 -0.00 0.02 0.00 -0.04 7.15 7.13 2kpuA9 TYR 40 HE2 -0.00 -0.06 0.02 -0.04 6.85 6.77 2kpuA9 ASN 41 H 0.04 0.18 -0.03 -0.55 8.53 8.18 2kpuA9 ASN 41 HA 0.03 0.08 0.42 -0.75 4.76 4.54 2kpuA9 ASN 41 HB2 0.01 -0.07 -0.05 -0.04 2.88 2.72 2kpuA9 ASN 41 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 2kpuA9 ASN 41 HD21 0.05 0.01 0.17 -0.04 7.03 7.22 2kpuA9 ASN 41 HD22 0.04 0.05 0.05 -0.04 7.74 7.84 2kpuA9 PRO 42 HA 0.03 0.11 0.47 -0.51 4.44 4.54 2kpuA9 PRO 42 HB2 0.01 -0.03 0.09 -0.04 2.28 2.32 2kpuA9 PRO 42 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2kpuA9 PRO 42 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2kpuA9 PRO 42 HG3 0.04 0.12 0.13 -0.04 2.03 2.27 2kpuA9 PRO 42 HD2 0.02 0.00 0.13 -0.04 3.68 3.79 2kpuA9 PRO 42 HD3 0.04 0.27 0.33 -0.04 3.65 4.25 2kpuA9 SER 43 H 0.01 0.16 -0.09 -0.55 8.46 7.99 2kpuA9 SER 43 HA 0.00 0.18 0.56 -0.75 4.49 4.48 2kpuA9 SER 43 HB2 0.00 0.07 -0.14 -0.04 3.95 3.84 2kpuA9 SER 43 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 2kpuA9 ILE 44 H 0.00 0.27 -0.12 -0.55 8.25 7.85 2kpuA9 ILE 44 HA -0.01 0.20 0.93 -0.75 4.18 4.55 2kpuA9 ILE 44 HB -0.01 -0.01 -0.00 -0.04 1.89 1.83 2kpuA9 ILE 44 HG12 -0.00 0.11 -0.11 -0.04 1.49 1.45 2kpuA9 ILE 44 HG13 0.00 -0.19 -0.30 -0.04 1.21 0.68 2kpuA9 ILE 44 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 2kpuA9 ILE 44 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 2kpuA9 ASN 45 H -0.02 0.23 0.06 -0.55 8.53 8.25 2kpuA9 ASN 45 HA -0.03 0.16 0.73 -0.75 4.76 4.87 2kpuA9 ASN 45 HB2 -0.02 0.08 0.01 -0.04 2.88 2.92 2kpuA9 ASN 45 HB3 -0.03 0.03 0.17 -0.04 2.79 2.92 2kpuA9 ASN 45 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 2kpuA9 ASN 45 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.68 2kpuA9 VAL 46 H -0.05 0.32 0.20 -0.55 8.24 8.16 2kpuA9 VAL 46 HA -0.10 0.10 0.37 -0.75 4.13 3.74 2kpuA9 VAL 46 HB -0.06 0.01 0.06 -0.04 2.12 2.09 2kpuA9 VAL 46 HG13 -0.07 0.02 0.00 -0.04 0.97 0.88 2kpuA9 VAL 46 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 2kpuA9 ASN 47 H -0.09 -0.00 -0.30 -0.55 8.53 7.60 2kpuA9 ASN 47 HA -0.17 0.14 0.45 -0.75 4.76 4.43 2kpuA9 ASN 47 HB2 -0.04 -0.02 0.08 -0.04 2.88 2.85 2kpuA9 ASN 47 HB3 -0.05 -0.03 -0.03 -0.04 2.79 2.64 2kpuA9 ASN 47 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2kpuA9 ASN 47 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 2kpuA9 GLU 48 H -0.16 0.27 -0.47 -0.55 8.60 7.69 2kpuA9 GLU 48 HA -0.12 0.18 0.81 -0.75 4.29 4.41 2kpuA9 GLU 48 HB2 -0.05 0.05 0.06 -0.04 2.09 2.12 2kpuA9 GLU 48 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2kpuA9 GLU 48 HG2 0.05 0.05 -0.06 -0.04 2.34 2.34 2kpuA9 GLU 48 HG3 -0.02 -0.12 -0.18 -0.04 2.34 1.98 2kpuA9 LEU 49 H -0.27 0.06 -0.14 -0.55 8.37 7.47 2kpuA9 LEU 49 HA -0.08 0.08 0.79 -0.75 4.35 4.38 2kpuA9 LEU 49 HB2 -0.15 0.03 0.16 -0.04 1.64 1.63 2kpuA9 LEU 49 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.55 2kpuA9 LEU 49 HG -0.08 0.08 -0.14 -0.04 1.64 1.46 2kpuA9 LEU 49 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 2kpuA9 LEU 49 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 2kpuA9 PHE 50 H 0.10 0.17 0.18 -0.55 8.34 8.23 2kpuA9 PHE 50 HA 0.03 0.16 0.86 -0.75 4.62 4.92 2kpuA9 PHE 50 HB2 0.07 -0.05 -0.07 -0.04 3.15 3.06 2kpuA9 PHE 50 HB3 0.07 0.07 0.07 -0.04 3.06 3.22 2kpuA9 PHE 50 HD2 0.02 0.03 -0.04 -0.04 7.28 7.25 2kpuA9 PHE 50 HE2 0.01 -0.07 0.01 -0.04 7.38 7.28 2kpuA9 PHE 50 HZ 0.01 -0.03 0.04 -0.04 7.32 7.30 2kpuA9 ALA 51 H 0.26 0.64 0.21 -0.55 8.40 8.97 2kpuA9 ALA 51 HA 0.06 0.06 0.82 -0.75 4.34 4.52 2kpuA9 ALA 51 HB3 0.01 0.02 -0.17 -0.04 1.41 1.23 2kpuA9 TYR 52 H -0.37 0.91 0.32 -0.55 8.29 8.60 2kpuA9 TYR 52 HA -0.00 0.27 1.14 -0.75 4.56 5.21 2kpuA9 TYR 52 HB2 -0.02 -0.05 -0.07 -0.04 3.06 2.88 2kpuA9 TYR 52 HB3 -0.01 -0.02 -0.20 -0.04 2.98 2.72 2kpuA9 TYR 52 HD2 0.02 -0.06 -0.27 -0.04 7.15 6.79 2kpuA9 TYR 52 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.61 2kpuA9 VAL 53 H 0.09 0.58 0.33 -0.55 8.24 8.70 2kpuA9 VAL 53 HA 0.01 0.23 1.05 -0.75 4.13 4.66 2kpuA9 VAL 53 HB -0.08 0.00 -0.10 -0.04 2.12 1.90 2kpuA9 VAL 53 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 2kpuA9 VAL 53 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 2kpuA9 ASP 54 H 0.08 0.26 0.12 -0.55 8.40 8.31 2kpuA9 ASP 54 HA 0.07 0.26 0.65 -0.75 4.63 4.85 2kpuA9 ASP 54 HB2 0.20 0.03 0.03 -0.04 2.71 2.93 2kpuA9 ASP 54 HB3 0.11 0.02 0.21 -0.04 2.70 3.01 2kpuA9 LEU 55 H -0.04 0.59 0.12 -0.55 8.37 8.49 2kpuA9 LEU 55 HA -0.16 0.14 0.55 -0.75 4.35 4.12 2kpuA9 LEU 55 HB2 -0.10 0.08 -0.01 -0.04 1.64 1.57 2kpuA9 LEU 55 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 2kpuA9 LEU 55 HG -0.18 0.15 -0.14 -0.04 1.64 1.42 2kpuA9 LEU 55 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2kpuA9 LEU 55 HD23 -0.77 0.00 -0.26 -0.04 0.89 -0.18 2kpuA9 SER 56 H 0.04 0.19 -0.70 -0.55 8.46 7.44 2kpuA9 SER 56 HA 0.01 0.12 0.49 -0.75 4.49 4.36 2kpuA9 SER 56 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 2kpuA9 SER 56 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 2kpuA9 GLY 57 H 0.10 0.12 -0.20 -0.55 8.43 7.90 2kpuA9 GLY 57 HA2 0.04 0.21 0.78 -0.51 4.01 4.52 2kpuA9 GLY 57 HA3 0.06 -0.00 0.31 -0.51 4.01 3.87 2kpuA9 SER 58 H 0.03 0.37 -0.42 -0.55 8.46 7.89 2kpuA9 SER 58 HA 0.04 -0.01 0.36 -0.75 4.49 4.13 2kpuA9 SER 58 HB2 -0.01 -0.07 -0.07 -0.04 3.95 3.77 2kpuA9 SER 58 HB3 -0.04 0.16 0.09 -0.04 3.93 4.10 2kpuA9 GLU 59 H 0.11 0.21 0.22 -0.55 8.60 8.59 2kpuA9 GLU 59 HA -0.02 0.19 0.86 -0.75 4.29 4.56 2kpuA9 GLU 59 HB2 -0.83 -0.03 0.06 -0.04 2.09 1.25 2kpuA9 GLU 59 HB3 -0.37 0.04 -0.03 -0.04 1.99 1.60 2kpuA9 GLU 59 HG2 -0.09 -0.01 -0.19 -0.04 2.34 2.01 2kpuA9 GLU 59 HG3 -0.09 0.22 -0.29 -0.04 2.34 2.13 2kpuA9 PRO 60 HA 0.11 0.06 0.36 -0.51 4.44 4.46 2kpuA9 PRO 60 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 2kpuA9 PRO 60 HB3 0.11 -0.09 0.10 -0.04 2.02 2.10 2kpuA9 PRO 60 HG2 0.05 0.02 0.11 -0.04 2.03 2.16 2kpuA9 PRO 60 HG3 -0.03 0.06 0.09 -0.04 2.03 2.10 2kpuA9 PRO 60 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2kpuA9 PRO 60 HD3 0.08 0.19 0.14 -0.04 3.65 4.02 2kpuA9 GLY 61 H 0.12 0.77 0.42 -0.55 8.43 9.20 2kpuA9 GLY 61 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 2kpuA9 GLY 61 HA3 0.08 0.22 0.88 -0.51 4.01 4.68 2kpuA9 GLU 62 H -0.04 0.12 0.12 -0.55 8.60 8.24 2kpuA9 GLU 62 HA 0.04 0.12 0.56 -0.75 4.29 4.26 2kpuA9 GLU 62 HB2 -0.07 -0.00 0.18 -0.04 2.09 2.16 2kpuA9 GLU 62 HB3 -0.03 0.01 -0.06 -0.04 1.99 1.88 2kpuA9 GLU 62 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.24 2kpuA9 GLU 62 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2kpuA9 HIS 63 H 0.19 0.73 0.38 -0.55 8.41 9.16 2kpuA9 HIS 63 HA -0.05 0.12 0.94 -0.75 4.63 4.89 2kpuA9 HIS 63 HB2 0.15 0.07 0.09 -0.04 3.26 3.53 2kpuA9 HIS 63 HB3 -0.32 0.03 -0.01 -0.04 3.20 2.86 2kpuA9 HIS 63 HD2 0.07 0.19 -0.63 -0.04 6.97 6.56 2kpuA9 HIS 63 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.58 2kpuA9 ASP 64 H -0.05 0.14 0.14 -0.55 8.40 8.08 2kpuA9 ASP 64 HA 0.05 0.24 0.92 -0.75 4.63 5.09 2kpuA9 ASP 64 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.58 2kpuA9 ASP 64 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 2kpuA9 TYR 65 H 0.15 0.80 0.39 -0.55 8.29 9.08 2kpuA9 TYR 65 HA 0.02 0.18 0.93 -0.75 4.56 4.93 2kpuA9 TYR 65 HB2 0.02 -0.00 -0.01 -0.04 3.06 3.02 2kpuA9 TYR 65 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 2kpuA9 TYR 65 HD2 0.03 0.03 -0.05 -0.04 7.15 7.11 2kpuA9 TYR 65 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 2kpuA9 GLU 66 H 0.15 0.15 0.17 -0.55 8.60 8.53 2kpuA9 GLU 66 HA 0.03 0.17 0.67 -0.75 4.29 4.40 2kpuA9 GLU 66 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2kpuA9 GLU 66 HB3 0.05 -0.05 0.18 -0.04 1.99 2.13 2kpuA9 GLU 66 HG2 -0.02 0.03 -0.41 -0.04 2.34 1.89 2kpuA9 GLU 66 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.35 2kpuA9 VAL 67 H -0.00 0.63 0.29 -0.55 8.24 8.61 2kpuA9 VAL 67 HA -0.05 0.09 0.62 -0.75 4.13 4.04 2kpuA9 VAL 67 HB -0.03 0.04 0.18 -0.04 2.12 2.27 2kpuA9 VAL 67 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 2kpuA9 VAL 67 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 2kpuA9 LYS 68 H -0.21 0.52 0.36 -0.55 8.42 8.54 2kpuA9 LYS 68 HA -0.21 0.06 0.72 -0.75 4.32 4.15 2kpuA9 LYS 68 HB2 -0.81 0.02 0.16 -0.04 1.87 1.20 2kpuA9 LYS 68 HB3 -0.45 0.01 0.00 -0.04 1.79 1.32 2kpuA9 LYS 68 HG2 -0.06 0.00 -0.04 -0.04 1.46 1.32 2kpuA9 LYS 68 HG3 -0.07 0.13 0.01 -0.04 1.46 1.49 2kpuA9 LYS 68 HD2 0.14 -0.09 0.04 -0.04 1.69 1.74 2kpuA9 LYS 68 HD3 0.13 0.01 -0.00 -0.04 1.68 1.78 2kpuA9 LYS 68 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 2kpuA9 LYS 68 HE3 0.06 0.00 0.08 -0.04 2.99 3.10 2kpuA9 VAL 69 H -0.17 0.16 0.18 -0.55 8.24 7.86 2kpuA9 VAL 69 HA -0.13 0.06 0.73 -0.75 4.13 4.03 2kpuA9 VAL 69 HB -0.04 -0.03 -0.01 -0.04 2.12 2.00 2kpuA9 VAL 69 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.85 2kpuA9 VAL 69 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 2kpuA9 GLU 70 H 0.09 0.46 0.29 -0.55 8.60 8.89 2kpuA9 GLU 70 HA 0.23 0.07 0.61 -0.75 4.29 4.45 2kpuA9 GLU 70 HB2 0.26 -0.03 0.10 -0.04 2.09 2.38 2kpuA9 GLU 70 HB3 0.12 -0.03 0.26 -0.04 1.99 2.30 2kpuA9 GLU 70 HG2 0.11 -0.02 0.04 -0.04 2.34 2.43 2kpuA9 GLU 70 HG3 0.08 0.12 -0.21 -0.04 2.34 2.30 2kpuA9 PRO 71 HA 0.02 -0.01 0.29 -0.51 4.44 4.24 2kpuA9 PRO 71 HB2 0.03 -0.00 -0.06 -0.04 2.28 2.20 2kpuA9 PRO 71 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2kpuA9 PRO 71 HG2 0.05 -0.01 0.10 -0.04 2.03 2.14 2kpuA9 PRO 71 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 2kpuA9 PRO 71 HD2 0.13 0.01 0.26 -0.04 3.68 4.04 2kpuA9 PRO 71 HD3 0.09 0.29 0.28 -0.04 3.65 4.28 2kpuA9 ILE 72 H 0.01 0.12 0.14 -0.55 8.25 7.97 2kpuA9 ILE 72 HA 0.01 0.17 0.71 -0.75 4.18 4.32 2kpuA9 ILE 72 HB -0.01 0.01 0.06 -0.04 1.89 1.91 2kpuA9 ILE 72 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.30 2kpuA9 ILE 72 HG13 0.00 0.11 -0.10 -0.04 1.21 1.18 2kpuA9 ILE 72 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 2kpuA9 ILE 72 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.78 2kpuA9 PRO 73 HA 0.01 0.03 0.38 -0.51 4.44 4.34 2kpuA9 PRO 73 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 2kpuA9 PRO 73 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2kpuA9 PRO 73 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 2kpuA9 PRO 73 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2kpuA9 PRO 73 HD2 0.01 0.05 0.24 -0.04 3.68 3.93 2kpuA9 PRO 73 HD3 0.01 0.30 0.23 -0.04 3.65 4.15 2kpuA9 ASN 74 H 0.00 0.14 0.13 -0.55 8.53 8.26 2kpuA9 ASN 74 HA 0.00 -0.01 0.36 -0.75 4.76 4.37 2kpuA9 ASN 74 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.72 2kpuA9 ASN 74 HB3 0.01 0.24 -0.06 -0.04 2.79 2.94 2kpuA9 ASN 74 HD21 0.01 0.05 -0.15 -0.04 7.03 6.91 2kpuA9 ASN 74 HD22 0.03 -0.06 -0.07 -0.04 7.74 7.60 2kpuA9 ILE 75 H -0.00 0.40 -1.01 -0.55 8.25 7.09 2kpuA9 ILE 75 HA -0.02 0.09 0.52 -0.75 4.18 4.01 2kpuA9 ILE 75 HB -0.01 0.00 -0.11 -0.04 1.89 1.72 2kpuA9 ILE 75 HG12 -0.01 0.17 -0.06 -0.04 1.49 1.55 2kpuA9 ILE 75 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.97 2kpuA9 ILE 75 HG23 -0.04 -0.00 -0.30 -0.04 0.93 0.55 2kpuA9 ILE 75 HD13 -0.02 0.00 -0.29 -0.04 0.88 0.53 2kpuA9 LYS 76 H -0.04 0.49 0.27 -0.55 8.42 8.59 2kpuA9 LYS 76 HA -0.02 0.12 0.76 -0.75 4.32 4.43 2kpuA9 LYS 76 HB2 -0.02 0.04 0.09 -0.04 1.87 1.93 2kpuA9 LYS 76 HB3 -0.04 0.03 0.29 -0.04 1.79 2.03 2kpuA9 LYS 76 HG2 -0.02 -0.01 -0.26 -0.04 1.46 1.13 2kpuA9 LYS 76 HG3 -0.01 0.02 0.00 -0.04 1.46 1.42 2kpuA9 LYS 76 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 2kpuA9 LYS 76 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2kpuA9 LYS 76 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2kpuA9 LYS 76 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2kpuA9 ILE 77 H -0.01 0.19 0.15 -0.55 8.25 8.02 2kpuA9 ILE 77 HA -0.02 0.10 0.67 -0.75 4.18 4.17 2kpuA9 ILE 77 HB -0.01 0.00 -0.03 -0.04 1.89 1.81 2kpuA9 ILE 77 HG12 -0.02 0.01 -0.41 -0.04 1.49 1.04 2kpuA9 ILE 77 HG13 -0.02 0.01 -0.09 -0.04 1.21 1.06 2kpuA9 ILE 77 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 2kpuA9 ILE 77 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 2kpuA9 VAL 78 H -0.02 0.71 0.45 -0.55 8.24 8.82 2kpuA9 VAL 78 HA -0.02 0.13 0.73 -0.75 4.13 4.22 2kpuA9 VAL 78 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 2kpuA9 VAL 78 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2kpuA9 VAL 78 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 2kpuA9 GLU 79 H -0.02 0.32 0.33 -0.55 8.60 8.69 2kpuA9 GLU 79 HA -0.01 0.18 0.81 -0.75 4.29 4.52 2kpuA9 GLU 79 HB2 -0.01 -0.29 0.21 -0.04 2.09 1.96 2kpuA9 GLU 79 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 2kpuA9 GLU 79 HG2 -0.01 -0.04 -0.09 -0.04 2.34 2.15 2kpuA9 GLU 79 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.28 2kpuA9 ILE 80 H -0.01 0.19 0.07 -0.55 8.25 7.95 2kpuA9 ILE 80 HA -0.01 0.20 0.71 -0.75 4.18 4.33 2kpuA9 ILE 80 HB -0.01 -0.07 0.14 -0.04 1.89 1.90 2kpuA9 ILE 80 HG12 -0.02 0.06 -0.16 -0.04 1.49 1.33 2kpuA9 ILE 80 HG13 -0.01 -0.05 -0.50 -0.04 1.21 0.60 2kpuA9 ILE 80 HG23 -0.02 0.06 -0.10 -0.04 0.93 0.83 2kpuA9 ILE 80 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 2kpuA9 SER 81 H -0.01 0.71 0.07 -0.55 8.46 8.68 2kpuA9 SER 81 HA -0.00 0.01 0.93 -0.75 4.49 4.67 2kpuA9 SER 81 HB2 -0.00 0.03 0.19 -0.04 3.95 4.13 2kpuA9 SER 81 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2kpuA9 PRO 82 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2kpuA9 PRO 82 HB2 0.01 0.02 -0.20 -0.04 2.28 2.07 2kpuA9 PRO 82 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2kpuA9 PRO 82 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2kpuA9 PRO 82 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 2kpuA9 PRO 82 HD2 0.01 0.05 0.08 -0.04 3.68 3.77 2kpuA9 PRO 82 HD3 0.01 0.24 0.53 -0.04 3.65 4.38 2kpuA9 ARG 83 H 0.00 0.02 0.17 -0.55 8.46 8.10 2kpuA9 ARG 83 HA -0.01 0.24 0.85 -0.75 4.34 4.67 2kpuA9 ARG 83 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 2kpuA9 ARG 83 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 2kpuA9 ARG 83 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 2kpuA9 ARG 83 HG3 -0.01 0.05 0.08 -0.04 1.67 1.75 2kpuA9 ARG 83 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2kpuA9 ARG 83 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 2kpuA9 VAL 84 H 0.00 -0.01 0.14 -0.55 8.24 7.83 2kpuA9 VAL 84 HA 0.02 0.30 1.00 -0.75 4.13 4.70 2kpuA9 VAL 84 HB 0.00 -0.05 0.12 -0.04 2.12 2.16 2kpuA9 VAL 84 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 2kpuA9 VAL 84 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.76 2kpuA9 VAL 85 H 0.05 0.58 0.19 -0.55 8.24 8.51 2kpuA9 VAL 85 HA 0.03 0.16 0.88 -0.75 4.13 4.45 2kpuA9 VAL 85 HB 0.04 0.04 -0.12 -0.04 2.12 2.05 2kpuA9 VAL 85 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 2kpuA9 VAL 85 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 2kpuA9 THR 86 H 0.04 0.18 0.09 -0.55 8.28 8.04 2kpuA9 THR 86 HA 0.07 0.19 0.77 -0.75 4.39 4.67 2kpuA9 THR 86 HB 0.03 -0.01 0.11 -0.04 4.32 4.40 2kpuA9 THR 86 HG23 0.02 -0.01 -0.32 -0.04 1.22 0.86 2kpuA9 LEU 87 H 0.20 0.81 0.27 -0.55 8.37 9.10 2kpuA9 LEU 87 HA 0.07 0.11 0.83 -0.75 4.35 4.60 2kpuA9 LEU 87 HB2 0.23 0.08 0.11 -0.04 1.64 2.02 2kpuA9 LEU 87 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.52 2kpuA9 LEU 87 HG 0.15 0.00 -0.24 -0.04 1.64 1.50 2kpuA9 LEU 87 HD13 -0.13 -0.00 -0.13 -0.04 0.93 0.62 2kpuA9 LEU 87 HD23 0.03 0.04 -0.22 -0.04 0.89 0.69 2kpuA9 GLN 88 H 0.05 0.16 0.11 -0.55 8.47 8.23 2kpuA9 GLN 88 HA 0.07 0.18 0.62 -0.75 4.36 4.48 2kpuA9 GLN 88 HB2 0.03 0.05 0.04 -0.04 2.15 2.22 2kpuA9 GLN 88 HB3 0.03 -0.11 0.18 -0.04 2.02 2.07 2kpuA9 GLN 88 HG2 0.03 0.01 -0.22 -0.04 2.40 2.18 2kpuA9 GLN 88 HG3 0.03 -0.02 -0.10 -0.04 2.39 2.26 2kpuA9 GLN 88 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2kpuA9 GLN 88 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2kpuA9 LEU 89 H 0.13 0.77 0.22 -0.55 8.37 8.95 2kpuA9 LEU 89 HA 0.02 0.20 0.78 -0.75 4.35 4.59 2kpuA9 LEU 89 HB2 0.14 0.28 0.19 -0.04 1.64 2.20 2kpuA9 LEU 89 HB3 0.04 -0.07 -0.21 -0.04 1.64 1.36 2kpuA9 LEU 89 HG 0.12 0.07 -0.12 -0.04 1.64 1.66 2kpuA9 LEU 89 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.82 2kpuA9 LEU 89 HD23 -0.05 -0.03 -0.27 -0.04 0.89 0.50 2kpuA9 GLU 90 H -0.03 0.86 0.41 -0.55 8.60 9.28 2kpuA9 GLU 90 HA -0.01 0.12 0.98 -0.75 4.29 4.63 2kpuA9 GLU 90 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 2kpuA9 GLU 90 HB3 -0.15 -0.02 0.14 -0.04 1.99 1.92 2kpuA9 GLU 90 HG2 -0.24 0.05 -0.51 -0.04 2.34 1.60 2kpuA9 GLU 90 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 2kpuA9 HIS 91 H 0.02 0.15 0.09 -0.55 8.41 8.13 2kpuA9 HIS 91 HA -0.07 0.27 0.84 -0.75 4.63 4.92 2kpuA9 HIS 91 HB2 -0.04 -0.04 0.11 -0.04 3.26 3.25 2kpuA9 HIS 91 HB3 -0.11 -0.03 0.15 -0.04 3.20 3.16 2kpuA9 HIS 91 HD2 0.00 0.11 -0.31 -0.04 6.97 6.73 2kpuA9 HIS 91 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.62 2kpuA9 HIS 92 H -0.19 0.57 0.09 -0.55 8.41 8.33 2kpuA9 HIS 92 HA -0.10 -0.06 0.27 -0.75 4.63 3.99 2kpuA9 HIS 92 HB2 -0.26 0.04 0.09 -0.04 3.26 3.09 2kpuA9 HIS 92 HB3 0.01 -0.14 -0.02 -0.04 3.20 3.01 2kpuA9 HIS 92 HD2 -0.14 -0.02 -0.63 -0.04 6.97 6.14 2kpuA9 HIS 92 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2kpuA9 HIS 93 H 0.06 0.09 0.21 -0.55 8.41 8.22 2kpuA9 HIS 93 HA 0.19 0.29 0.36 -0.75 4.63 4.72 2kpuA9 HIS 93 HB2 0.10 -0.07 0.10 -0.04 3.26 3.36 2kpuA9 HIS 93 HB3 0.11 0.00 0.14 -0.04 3.20 3.41 2kpuA9 HIS 93 HD2 0.10 0.02 0.05 -0.04 6.97 7.10 2kpuA9 HIS 93 HE1 0.02 -0.06 0.01 -0.04 7.75 7.67 2kpuA9 HIS 94 H 0.33 -0.02 -0.43 -0.55 8.41 7.74 2kpuA9 HIS 94 HA 0.07 0.12 0.64 -0.75 4.63 4.71 2kpuA9 HIS 94 HB2 0.12 -0.04 0.04 -0.04 3.26 3.34 2kpuA9 HIS 94 HB3 0.18 0.02 -0.06 -0.04 3.20 3.29 2kpuA9 HIS 94 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2kpuA9 HIS 94 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2kpuA9 HIS 95 H 0.24 0.46 -0.32 -0.55 8.41 8.25 2kpuA9 HIS 95 HA -0.21 0.12 0.76 -0.75 4.63 4.55 2kpuA9 HIS 95 HB2 -0.09 0.19 0.06 -0.04 3.26 3.38 2kpuA9 HIS 95 HB3 -0.02 -0.13 0.04 -0.04 3.20 3.05 2kpuA9 HIS 95 HD2 0.04 -0.12 -0.37 -0.04 6.97 6.47 2kpuA9 HIS 95 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.57 2kpuA9 HIS 96 H 0.05 0.08 0.01 -0.55 8.41 8.00 2kpuA9 HIS 96 HA 0.12 0.26 0.51 -0.75 4.63 4.77 2kpuA9 HIS 96 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 2kpuA9 HIS 96 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 2kpuA9 HIS 96 HD2 0.05 0.12 -0.20 -0.04 6.97 6.90 2kpuA9 HIS 96 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64