============================================================================= 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 -13.879 8.551 -16.013 -99.200 -91.000 PHE 50 1.000 3.497 7.648 -3.432 -99.200 -91.000 TYR 52 0.840 0.763 5.658 5.242 -99.200 -91.000 HIS 63 0.900 7.491 -8.687 13.688 -99.200 -91.000 TYR 65 0.840 5.618 -4.862 10.104 -99.200 -91.000 HIS 91 0.900 18.195 -6.801 13.924 -99.200 -91.000 HIS 92 0.900 21.354 -0.234 6.901 -99.200 -91.000 HIS 93 0.900 23.075 -4.814 13.507 -99.200 -91.000 HIS 94 0.900 27.908 2.653 8.708 -99.200 -91.000 HIS 95 0.900 32.608 -2.805 12.563 -99.200 -91.000 HIS 96 0.900 33.109 4.439 14.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpuA4 SER 1 HA 0.00 -0.10 0.22 -0.75 4.49 3.86 2kpuA4 SER 1 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2kpuA4 SER 1 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 2kpuA4 SER 2 H 0.00 0.07 0.07 -0.55 8.46 8.06 2kpuA4 SER 2 HA 0.00 0.23 0.73 -0.75 4.49 4.70 2kpuA4 SER 2 HB2 0.00 0.10 0.06 -0.04 3.95 4.07 2kpuA4 SER 2 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2kpuA4 GLN 3 H 0.00 0.19 0.15 -0.55 8.47 8.27 2kpuA4 GLN 3 HA 0.00 0.20 0.54 -0.75 4.36 4.35 2kpuA4 GLN 3 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 2kpuA4 GLN 3 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 2kpuA4 GLN 3 HG2 0.00 0.06 -0.02 -0.04 2.40 2.40 2kpuA4 GLN 3 HG3 0.00 -0.03 0.06 -0.04 2.39 2.39 2kpuA4 GLN 3 HE21 0.00 0.03 -0.00 -0.04 6.97 6.95 2kpuA4 GLN 3 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 2kpuA4 THR 4 H 0.01 0.01 -0.38 -0.55 8.28 7.37 2kpuA4 THR 4 HA 0.01 0.21 0.54 -0.75 4.39 4.40 2kpuA4 THR 4 HB 0.01 0.07 0.14 -0.04 4.32 4.50 2kpuA4 THR 4 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 2kpuA4 LEU 5 H 0.01 0.13 -0.93 -0.55 8.37 7.03 2kpuA4 LEU 5 HA 0.02 0.22 0.72 -0.75 4.35 4.55 2kpuA4 LEU 5 HB2 0.01 -0.07 -0.09 -0.04 1.64 1.45 2kpuA4 LEU 5 HB3 0.01 0.10 -0.01 -0.04 1.64 1.70 2kpuA4 LEU 5 HG 0.01 -0.02 0.15 -0.04 1.64 1.74 2kpuA4 LEU 5 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2kpuA4 LEU 5 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2kpuA4 ASP 6 H 0.01 0.24 -0.36 -0.55 8.40 7.75 2kpuA4 ASP 6 HA 0.01 0.16 0.95 -0.75 4.63 4.99 2kpuA4 ASP 6 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 2kpuA4 ASP 6 HB3 0.01 0.09 0.21 -0.04 2.70 2.96 2kpuA4 ARG 7 H 0.02 0.21 -0.04 -0.55 8.46 8.11 2kpuA4 ARG 7 HA 0.07 -0.01 0.36 -0.75 4.34 4.00 2kpuA4 ARG 7 HB2 0.01 0.07 -0.22 -0.04 1.90 1.73 2kpuA4 ARG 7 HB3 0.04 0.10 0.04 -0.04 1.80 1.93 2kpuA4 ARG 7 HG2 -0.11 0.00 -0.00 -0.04 1.67 1.52 2kpuA4 ARG 7 HG3 -0.04 -0.05 -0.06 -0.04 1.67 1.48 2kpuA4 ARG 7 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 2kpuA4 ARG 7 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2kpuA4 ASP 8 H 0.04 0.36 0.51 -0.55 8.40 8.77 2kpuA4 ASP 8 HA 0.06 0.18 0.47 -0.75 4.63 4.59 2kpuA4 ASP 8 HB2 0.02 0.30 0.26 -0.04 2.71 3.25 2kpuA4 ASP 8 HB3 0.03 -0.20 0.32 -0.04 2.70 2.81 2kpuA4 PRO 9 HA 0.02 0.14 0.61 -0.51 4.44 4.70 2kpuA4 PRO 9 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 2kpuA4 PRO 9 HB3 0.01 0.07 0.07 -0.04 2.02 2.14 2kpuA4 PRO 9 HG2 -0.05 -0.05 -0.08 -0.04 2.03 1.82 2kpuA4 PRO 9 HG3 -0.06 -0.05 0.09 -0.04 2.03 1.97 2kpuA4 PRO 9 HD2 0.01 0.06 0.11 -0.04 3.68 3.82 2kpuA4 PRO 9 HD3 0.07 0.33 0.20 -0.04 3.65 4.21 2kpuA4 THR 10 H -0.00 0.18 0.17 -0.55 8.28 8.07 2kpuA4 THR 10 HA -0.01 0.08 1.00 -0.75 4.39 4.70 2kpuA4 THR 10 HB -0.01 -0.01 0.03 -0.04 4.32 4.30 2kpuA4 THR 10 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 2kpuA4 LEU 11 H -0.02 0.81 0.38 -0.55 8.37 8.99 2kpuA4 LEU 11 HA -0.03 0.13 0.86 -0.75 4.35 4.56 2kpuA4 LEU 11 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.48 2kpuA4 LEU 11 HB3 -0.03 0.04 0.08 -0.04 1.64 1.68 2kpuA4 LEU 11 HG -0.05 0.03 -0.32 -0.04 1.64 1.27 2kpuA4 LEU 11 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.82 2kpuA4 LEU 11 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 2kpuA4 THR 12 H -0.02 0.17 0.14 -0.55 8.28 8.01 2kpuA4 THR 12 HA -0.00 0.28 0.99 -0.75 4.39 4.90 2kpuA4 THR 12 HB -0.01 -0.03 0.18 -0.04 4.32 4.43 2kpuA4 THR 12 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 2kpuA4 LEU 13 H 0.00 0.58 0.27 -0.55 8.37 8.68 2kpuA4 LEU 13 HA -0.00 0.20 0.88 -0.75 4.35 4.68 2kpuA4 LEU 13 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.56 2kpuA4 LEU 13 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 2kpuA4 LEU 13 HG -0.03 -0.02 -0.28 -0.04 1.64 1.27 2kpuA4 LEU 13 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.59 2kpuA4 LEU 13 HD23 -0.11 0.06 -0.21 -0.04 0.89 0.60 2kpuA4 SER 14 H 0.21 0.21 0.22 -0.55 8.46 8.55 2kpuA4 SER 14 HA 0.08 0.12 0.92 -0.75 4.49 4.87 2kpuA4 SER 14 HB2 0.14 -0.01 0.04 -0.04 3.95 4.08 2kpuA4 SER 14 HB3 0.28 -0.01 0.08 -0.04 3.93 4.25 2kpuA4 LEU 15 H 0.05 0.43 0.14 -0.55 8.37 8.44 2kpuA4 LEU 15 HA 0.06 0.32 0.79 -0.75 4.35 4.77 2kpuA4 LEU 15 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 2kpuA4 LEU 15 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.58 2kpuA4 LEU 15 HG 0.03 -0.01 -0.28 -0.04 1.64 1.34 2kpuA4 LEU 15 HD13 0.03 0.03 -0.37 -0.04 0.93 0.57 2kpuA4 LEU 15 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 2kpuA4 ILE 16 H 0.06 0.68 0.47 -0.55 8.25 8.91 2kpuA4 ILE 16 HA -0.05 0.18 0.95 -0.75 4.18 4.51 2kpuA4 ILE 16 HB -0.15 -0.01 0.02 -0.04 1.89 1.71 2kpuA4 ILE 16 HG12 0.07 0.19 -0.07 -0.04 1.49 1.64 2kpuA4 ILE 16 HG13 0.05 -0.13 -0.26 -0.04 1.21 0.84 2kpuA4 ILE 16 HG23 -0.37 0.03 -0.18 -0.04 0.93 0.37 2kpuA4 ILE 16 HD13 -0.19 0.00 -0.14 -0.04 0.88 0.51 2kpuA4 ALA 17 H -0.06 0.18 0.15 -0.55 8.40 8.12 2kpuA4 ALA 17 HA -0.04 0.13 0.82 -0.75 4.34 4.50 2kpuA4 ALA 17 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 2kpuA4 LYS 18 H -0.04 0.57 0.32 -0.55 8.42 8.71 2kpuA4 LYS 18 HA -0.12 0.17 0.97 -0.75 4.32 4.58 2kpuA4 LYS 18 HB2 -0.19 0.04 -0.16 -0.04 1.87 1.51 2kpuA4 LYS 18 HB3 -0.12 0.02 -0.08 -0.04 1.79 1.57 2kpuA4 LYS 18 HG2 -0.22 -0.03 -0.20 -0.04 1.46 0.97 2kpuA4 LYS 18 HG3 -0.26 0.01 0.00 -0.04 1.46 1.17 2kpuA4 LYS 18 HD2 -1.17 0.04 -0.10 -0.04 1.69 0.42 2kpuA4 LYS 18 HD3 -0.93 -0.01 -0.13 -0.04 1.68 0.57 2kpuA4 LYS 18 HE2 -0.33 0.01 -0.04 -0.04 2.99 2.58 2kpuA4 LYS 18 HE3 -0.53 0.03 -0.06 -0.04 2.99 2.39 2kpuA4 ASN 19 H -0.11 0.22 0.13 -0.55 8.53 8.24 2kpuA4 ASN 19 HA -0.08 0.06 0.26 -0.75 4.76 4.25 2kpuA4 ASN 19 HB2 -0.08 0.05 -0.13 -0.04 2.88 2.68 2kpuA4 ASN 19 HB3 -0.06 -0.01 0.19 -0.04 2.79 2.87 2kpuA4 ASN 19 HD21 -0.06 -0.01 -0.07 -0.04 7.03 6.85 2kpuA4 ASN 19 HD22 -0.08 0.04 -0.04 -0.04 7.74 7.62 2kpuA4 THR 20 H -0.08 0.04 -0.49 -0.55 8.28 7.20 2kpuA4 THR 20 HA -0.09 0.14 0.37 -0.75 4.39 4.06 2kpuA4 THR 20 HB -0.08 -0.01 -0.01 -0.04 4.32 4.18 2kpuA4 THR 20 HG23 -0.08 0.06 -0.10 -0.04 1.22 1.06 2kpuA4 PRO 21 HA -0.07 0.06 0.43 -0.51 4.44 4.35 2kpuA4 PRO 21 HB2 -0.07 -0.11 0.03 -0.04 2.28 2.09 2kpuA4 PRO 21 HB3 -0.05 0.02 0.16 -0.04 2.02 2.10 2kpuA4 PRO 21 HG2 -0.05 0.09 0.14 -0.04 2.03 2.16 2kpuA4 PRO 21 HG3 -0.05 0.05 0.15 -0.04 2.03 2.14 2kpuA4 PRO 21 HD2 -0.08 0.07 0.20 -0.04 3.68 3.82 2kpuA4 PRO 21 HD3 -0.07 0.36 0.29 -0.04 3.65 4.19 2kpuA4 ALA 22 H -0.08 0.14 0.19 -0.55 8.40 8.10 2kpuA4 ALA 22 HA -0.21 0.22 0.52 -0.75 4.34 4.12 2kpuA4 ALA 22 HB3 -0.15 0.01 0.11 -0.04 1.41 1.34 2kpuA4 ASN 23 H -0.08 -0.03 -0.31 -0.55 8.53 7.56 2kpuA4 ASN 23 HA -0.04 0.39 0.69 -0.75 4.76 5.04 2kpuA4 ASN 23 HB2 -0.05 -0.00 0.02 -0.04 2.88 2.80 2kpuA4 ASN 23 HB3 -0.07 -0.00 0.11 -0.04 2.79 2.79 2kpuA4 ASN 23 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2kpuA4 ASN 23 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2kpuA4 SER 24 H -0.09 0.27 -0.49 -0.55 8.46 7.61 2kpuA4 SER 24 HA -0.08 0.24 1.00 -0.75 4.49 4.90 2kpuA4 SER 24 HB2 -0.07 -0.03 -0.11 -0.04 3.95 3.71 2kpuA4 SER 24 HB3 -0.09 0.01 -0.10 -0.04 3.93 3.70 2kpuA4 MET 25 H -0.00 0.82 0.22 -0.55 8.47 8.96 2kpuA4 MET 25 HA 0.04 0.18 0.88 -0.75 4.52 4.86 2kpuA4 MET 25 HB2 0.20 0.03 -0.21 -0.04 2.15 2.13 2kpuA4 MET 25 HB3 0.07 -0.06 -0.18 -0.04 2.03 1.82 2kpuA4 MET 25 HG2 0.04 0.02 -0.46 -0.04 2.63 2.19 2kpuA4 MET 25 HG3 0.08 0.03 -0.07 -0.04 2.56 2.57 2kpuA4 MET 25 HE3 0.02 -0.01 -0.17 -0.04 2.10 1.90 2kpuA4 ILE 26 H 0.01 0.19 0.07 -0.55 8.25 7.97 2kpuA4 ILE 26 HA 0.01 0.10 0.70 -0.75 4.18 4.24 2kpuA4 ILE 26 HB 0.00 0.05 0.08 -0.04 1.89 1.98 2kpuA4 ILE 26 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.28 2kpuA4 ILE 26 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 2kpuA4 ILE 26 HG23 0.02 0.01 -0.10 -0.04 0.93 0.81 2kpuA4 ILE 26 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2kpuA4 MET 27 H 0.02 0.42 0.33 -0.55 8.47 8.69 2kpuA4 MET 27 HA 0.02 0.09 0.56 -0.75 4.52 4.43 2kpuA4 MET 27 HB2 0.02 0.01 0.11 -0.04 2.15 2.24 2kpuA4 MET 27 HB3 0.02 -0.10 0.18 -0.04 2.03 2.08 2kpuA4 MET 27 HG2 0.01 0.01 -0.17 -0.04 2.63 2.45 2kpuA4 MET 27 HG3 0.01 0.00 0.01 -0.04 2.56 2.55 2kpuA4 MET 27 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2kpuA4 THR 28 H 0.02 0.00 0.12 -0.55 8.28 7.87 2kpuA4 THR 28 HA 0.01 0.08 0.51 -0.75 4.39 4.24 2kpuA4 THR 28 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 2kpuA4 THR 28 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2kpuA4 LYS 29 H 0.01 0.08 0.13 -0.55 8.42 8.09 2kpuA4 LYS 29 HA 0.01 0.17 0.71 -0.75 4.32 4.45 2kpuA4 LYS 29 HB2 0.01 -0.05 0.05 -0.04 1.87 1.85 2kpuA4 LYS 29 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 2kpuA4 LYS 29 HG2 0.01 0.07 -0.05 -0.04 1.46 1.44 2kpuA4 LYS 29 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 2kpuA4 LYS 29 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2kpuA4 LYS 29 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2kpuA4 LYS 29 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2kpuA4 LYS 29 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2kpuA4 LEU 30 H 0.01 0.12 0.10 -0.55 8.37 8.05 2kpuA4 LEU 30 HA 0.02 0.05 0.38 -0.75 4.35 4.05 2kpuA4 LEU 30 HB2 0.00 0.06 0.19 -0.04 1.64 1.86 2kpuA4 LEU 30 HB3 0.01 0.01 -0.06 -0.04 1.64 1.57 2kpuA4 LEU 30 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 2kpuA4 LEU 30 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2kpuA4 LEU 30 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2kpuA4 PRO 31 HA 0.02 0.04 0.32 -0.51 4.44 4.32 2kpuA4 PRO 31 HB2 0.02 0.13 -0.06 -0.04 2.28 2.32 2kpuA4 PRO 31 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 2kpuA4 PRO 31 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 2kpuA4 PRO 31 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2kpuA4 PRO 31 HD2 0.02 0.04 0.08 -0.04 3.68 3.78 2kpuA4 PRO 31 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 2kpuA4 SER 32 H 0.02 0.07 0.16 -0.55 8.46 8.17 2kpuA4 SER 32 HA 0.03 0.11 0.89 -0.75 4.49 4.77 2kpuA4 SER 32 HB2 0.02 -0.06 0.08 -0.04 3.95 3.94 2kpuA4 SER 32 HB3 0.02 0.12 -0.01 -0.04 3.93 4.02 2kpuA4 VAL 33 H 0.03 0.57 0.24 -0.55 8.24 8.53 2kpuA4 VAL 33 HA 0.01 0.19 0.91 -0.75 4.13 4.48 2kpuA4 VAL 33 HB 0.00 0.05 -0.18 -0.04 2.12 1.95 2kpuA4 VAL 33 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2kpuA4 VAL 33 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 2kpuA4 ARG 34 H 0.00 0.83 0.37 -0.55 8.46 9.11 2kpuA4 ARG 34 HA -0.00 0.20 0.95 -0.75 4.34 4.73 2kpuA4 ARG 34 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.84 2kpuA4 ARG 34 HB3 0.00 0.03 0.20 -0.04 1.80 2.00 2kpuA4 ARG 34 HG2 -0.00 -0.08 -0.15 -0.04 1.67 1.39 2kpuA4 ARG 34 HG3 -0.00 0.04 -0.17 -0.04 1.67 1.49 2kpuA4 ARG 34 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.06 2kpuA4 ARG 34 HD3 0.00 0.02 -0.07 -0.04 3.22 3.12 2kpuA4 VAL 35 H -0.01 0.64 0.26 -0.55 8.24 8.58 2kpuA4 VAL 35 HA -0.01 0.25 1.06 -0.75 4.13 4.67 2kpuA4 VAL 35 HB -0.02 0.05 0.04 -0.04 2.12 2.16 2kpuA4 VAL 35 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 2kpuA4 VAL 35 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 2kpuA4 LYS 36 H -0.01 0.23 0.27 -0.55 8.42 8.37 2kpuA4 LYS 36 HA -0.01 0.13 1.02 -0.75 4.32 4.71 2kpuA4 LYS 36 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 2kpuA4 LYS 36 HB3 -0.00 -0.13 0.05 -0.04 1.79 1.67 2kpuA4 LYS 36 HG2 0.00 0.24 -0.17 -0.04 1.46 1.49 2kpuA4 LYS 36 HG3 0.00 -0.06 -0.26 -0.04 1.46 1.10 2kpuA4 LYS 36 HD2 0.00 -0.08 -0.08 -0.04 1.69 1.49 2kpuA4 LYS 36 HD3 0.00 -0.05 -0.13 -0.04 1.68 1.47 2kpuA4 LYS 36 HE2 0.01 0.35 -0.17 -0.04 2.99 3.14 2kpuA4 LYS 36 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 2kpuA4 THR 37 H -0.01 0.84 0.37 -0.55 8.28 8.93 2kpuA4 THR 37 HA -0.01 0.06 1.07 -0.75 4.39 4.75 2kpuA4 THR 37 HB -0.01 0.05 -0.13 -0.04 4.32 4.19 2kpuA4 THR 37 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.92 2kpuA4 GLU 38 H 0.00 0.79 0.11 -0.55 8.60 8.96 2kpuA4 GLU 38 HA 0.02 0.11 0.78 -0.75 4.29 4.44 2kpuA4 GLU 38 HB2 0.01 0.01 -0.09 -0.04 2.09 1.97 2kpuA4 GLU 38 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 2kpuA4 GLU 38 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 2kpuA4 GLU 38 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2kpuA4 GLY 39 H 0.04 0.30 0.20 -0.55 8.43 8.42 2kpuA4 GLY 39 HA2 0.05 0.02 0.27 -0.51 4.01 3.84 2kpuA4 GLY 39 HA3 0.04 0.10 0.73 -0.51 4.01 4.37 2kpuA4 TYR 40 H 0.10 0.23 0.05 -0.55 8.29 8.12 2kpuA4 TYR 40 HA -0.01 0.22 0.62 -0.75 4.56 4.63 2kpuA4 TYR 40 HB2 -0.01 0.02 -0.24 -0.04 3.06 2.80 2kpuA4 TYR 40 HB3 -0.01 -0.04 0.01 -0.04 2.98 2.90 2kpuA4 TYR 40 HD2 -0.01 0.08 -0.03 -0.04 7.15 7.16 2kpuA4 TYR 40 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 2kpuA4 ASN 41 H -0.41 0.25 0.01 -0.55 8.53 7.84 2kpuA4 ASN 41 HA -0.14 0.17 0.84 -0.75 4.76 4.88 2kpuA4 ASN 41 HB2 -0.13 0.02 -0.21 -0.04 2.88 2.53 2kpuA4 ASN 41 HB3 -0.10 -0.00 -0.13 -0.04 2.79 2.52 2kpuA4 ASN 41 HD21 -0.17 0.04 0.03 -0.04 7.03 6.88 2kpuA4 ASN 41 HD22 -0.41 -0.02 0.22 -0.04 7.74 7.48 2kpuA4 PRO 42 HA -0.15 0.12 0.50 -0.51 4.44 4.39 2kpuA4 PRO 42 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.21 2kpuA4 PRO 42 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2kpuA4 PRO 42 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2kpuA4 PRO 42 HG3 0.04 0.07 0.01 -0.04 2.03 2.11 2kpuA4 PRO 42 HD2 -0.06 -0.07 0.21 -0.04 3.68 3.72 2kpuA4 PRO 42 HD3 -0.07 0.50 0.28 -0.04 3.65 4.33 2kpuA4 SER 43 H -0.07 0.01 -0.04 -0.55 8.46 7.81 2kpuA4 SER 43 HA -0.06 0.27 0.87 -0.75 4.49 4.83 2kpuA4 SER 43 HB2 -0.04 -0.17 0.10 -0.04 3.95 3.80 2kpuA4 SER 43 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.87 2kpuA4 ILE 44 H -0.05 0.01 0.08 -0.55 8.25 7.74 2kpuA4 ILE 44 HA -0.05 -0.03 0.39 -0.75 4.18 3.74 2kpuA4 ILE 44 HB -0.07 0.30 0.13 -0.04 1.89 2.21 2kpuA4 ILE 44 HG12 -0.08 -0.17 -0.26 -0.04 1.49 0.94 2kpuA4 ILE 44 HG13 -0.07 0.06 -0.13 -0.04 1.21 1.04 2kpuA4 ILE 44 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 2kpuA4 ILE 44 HD13 -0.04 0.01 0.02 -0.04 0.88 0.82 2kpuA4 ASN 45 H -0.05 0.15 0.08 -0.55 8.53 8.17 2kpuA4 ASN 45 HA -0.06 0.18 0.61 -0.75 4.76 4.74 2kpuA4 ASN 45 HB2 -0.03 0.04 0.10 -0.04 2.88 2.94 2kpuA4 ASN 45 HB3 -0.04 0.03 0.25 -0.04 2.79 2.98 2kpuA4 ASN 45 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 2kpuA4 ASN 45 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.71 2kpuA4 VAL 46 H -0.09 0.47 0.23 -0.55 8.24 8.29 2kpuA4 VAL 46 HA -0.25 0.10 0.52 -0.75 4.13 3.75 2kpuA4 VAL 46 HB -0.12 -0.01 0.09 -0.04 2.12 2.04 2kpuA4 VAL 46 HG13 -0.20 0.04 0.15 -0.04 0.97 0.91 2kpuA4 VAL 46 HG23 -0.09 0.06 0.02 -0.04 0.95 0.90 2kpuA4 ASN 47 H -0.12 -0.06 -0.63 -0.55 8.53 7.17 2kpuA4 ASN 47 HA -0.03 0.20 0.67 -0.75 4.76 4.84 2kpuA4 ASN 47 HB2 -0.02 -0.05 -0.01 -0.04 2.88 2.76 2kpuA4 ASN 47 HB3 0.04 0.03 0.04 -0.04 2.79 2.87 2kpuA4 ASN 47 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 2kpuA4 ASN 47 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2kpuA4 GLU 48 H -0.15 0.17 -0.16 -0.55 8.60 7.92 2kpuA4 GLU 48 HA 0.10 0.19 0.83 -0.75 4.29 4.65 2kpuA4 GLU 48 HB2 -0.04 0.05 0.10 -0.04 2.09 2.17 2kpuA4 GLU 48 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2kpuA4 GLU 48 HG2 -0.01 -0.11 -0.11 -0.04 2.34 2.07 2kpuA4 GLU 48 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 2kpuA4 LEU 49 H -0.25 0.14 0.12 -0.55 8.37 7.83 2kpuA4 LEU 49 HA -0.06 0.08 0.58 -0.75 4.35 4.20 2kpuA4 LEU 49 HB2 -0.19 -0.07 0.08 -0.04 1.64 1.41 2kpuA4 LEU 49 HB3 -0.10 0.09 -0.04 -0.04 1.64 1.54 2kpuA4 LEU 49 HG -0.09 0.05 0.06 -0.04 1.64 1.62 2kpuA4 LEU 49 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 2kpuA4 LEU 49 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2kpuA4 PHE 50 H 0.09 0.21 0.26 -0.55 8.34 8.35 2kpuA4 PHE 50 HA 0.02 0.10 0.73 -0.75 4.62 4.72 2kpuA4 PHE 50 HB2 0.10 -0.03 -0.11 -0.04 3.15 3.07 2kpuA4 PHE 50 HB3 0.07 0.09 0.09 -0.04 3.06 3.27 2kpuA4 PHE 50 HD2 0.03 0.01 -0.10 -0.04 7.28 7.17 2kpuA4 PHE 50 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 2kpuA4 PHE 50 HZ 0.01 -0.08 0.00 -0.04 7.32 7.21 2kpuA4 ALA 51 H 0.23 0.54 0.23 -0.55 8.40 8.86 2kpuA4 ALA 51 HA -0.11 0.19 0.91 -0.75 4.34 4.57 2kpuA4 ALA 51 HB3 -0.01 0.00 -0.16 -0.04 1.41 1.19 2kpuA4 TYR 52 H -0.50 0.74 0.25 -0.55 8.29 8.23 2kpuA4 TYR 52 HA -0.00 0.19 1.11 -0.75 4.56 5.10 2kpuA4 TYR 52 HB2 -0.03 -0.01 -0.06 -0.04 3.06 2.92 2kpuA4 TYR 52 HB3 -0.01 -0.01 -0.22 -0.04 2.98 2.70 2kpuA4 TYR 52 HD2 0.02 -0.05 -0.31 -0.04 7.15 6.77 2kpuA4 TYR 52 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.73 2kpuA4 VAL 53 H 0.11 0.51 0.29 -0.55 8.24 8.60 2kpuA4 VAL 53 HA 0.09 0.28 0.89 -0.75 4.13 4.64 2kpuA4 VAL 53 HB -0.05 0.00 -0.10 -0.04 2.12 1.94 2kpuA4 VAL 53 HG13 0.07 0.03 -0.32 -0.04 0.97 0.71 2kpuA4 VAL 53 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 2kpuA4 ASP 54 H 0.10 0.24 0.07 -0.55 8.40 8.26 2kpuA4 ASP 54 HA -0.02 0.22 0.75 -0.75 4.63 4.83 2kpuA4 ASP 54 HB2 0.14 0.01 0.06 -0.04 2.71 2.88 2kpuA4 ASP 54 HB3 0.04 0.04 0.19 -0.04 2.70 2.93 2kpuA4 LEU 55 H -0.09 0.68 0.21 -0.55 8.37 8.61 2kpuA4 LEU 55 HA -0.19 0.13 0.38 -0.75 4.35 3.91 2kpuA4 LEU 55 HB2 -0.13 0.01 -0.08 -0.04 1.64 1.40 2kpuA4 LEU 55 HB3 -0.18 -0.02 0.08 -0.04 1.64 1.48 2kpuA4 LEU 55 HG -0.20 0.10 -0.13 -0.04 1.64 1.37 2kpuA4 LEU 55 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.61 2kpuA4 LEU 55 HD23 -0.78 0.01 -0.25 -0.04 0.89 -0.18 2kpuA4 SER 56 H -0.05 0.03 -0.55 -0.55 8.46 7.34 2kpuA4 SER 56 HA -0.04 0.10 0.69 -0.75 4.49 4.48 2kpuA4 SER 56 HB2 -0.05 -0.03 0.12 -0.04 3.95 3.95 2kpuA4 SER 56 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 2kpuA4 GLY 57 H -0.02 0.17 0.28 -0.55 8.43 8.31 2kpuA4 GLY 57 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2kpuA4 GLY 57 HA3 -0.00 0.14 0.75 -0.51 4.01 4.38 2kpuA4 SER 58 H -0.01 0.22 0.11 -0.55 8.46 8.22 2kpuA4 SER 58 HA 0.06 0.15 0.89 -0.75 4.49 4.83 2kpuA4 SER 58 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 2kpuA4 SER 58 HB3 0.17 0.03 -0.01 -0.04 3.93 4.08 2kpuA4 GLU 59 H 0.07 0.12 0.11 -0.55 8.60 8.36 2kpuA4 GLU 59 HA 0.06 0.14 0.77 -0.75 4.29 4.51 2kpuA4 GLU 59 HB2 0.18 -0.01 0.06 -0.04 2.09 2.28 2kpuA4 GLU 59 HB3 0.15 0.06 0.07 -0.04 1.99 2.23 2kpuA4 GLU 59 HG2 0.05 0.01 -0.07 -0.04 2.34 2.28 2kpuA4 GLU 59 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 2kpuA4 PRO 60 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2kpuA4 PRO 60 HB2 -0.11 -0.01 -0.07 -0.04 2.28 2.05 2kpuA4 PRO 60 HB3 -0.34 0.04 -0.13 -0.04 2.02 1.55 2kpuA4 PRO 60 HG2 -0.58 0.00 0.01 -0.04 2.03 1.43 2kpuA4 PRO 60 HG3 -0.34 0.06 -0.03 -0.04 2.03 1.67 2kpuA4 PRO 60 HD2 0.05 0.07 0.16 -0.04 3.68 3.92 2kpuA4 PRO 60 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 2kpuA4 GLY 61 H -0.03 0.74 0.36 -0.55 8.43 8.96 2kpuA4 GLY 61 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.81 2kpuA4 GLY 61 HA3 -0.19 0.21 0.85 -0.51 4.01 4.37 2kpuA4 GLU 62 H -0.18 0.12 0.13 -0.55 8.60 8.12 2kpuA4 GLU 62 HA -0.09 0.27 0.77 -0.75 4.29 4.48 2kpuA4 GLU 62 HB2 -0.09 -0.01 0.16 -0.04 2.09 2.11 2kpuA4 GLU 62 HB3 -0.06 0.01 -0.10 -0.04 1.99 1.81 2kpuA4 GLU 62 HG2 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2kpuA4 GLU 62 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 2kpuA4 HIS 63 H -0.08 0.67 0.34 -0.55 8.41 8.79 2kpuA4 HIS 63 HA -0.19 0.14 0.83 -0.75 4.63 4.66 2kpuA4 HIS 63 HB2 -0.76 0.05 -0.02 -0.04 3.26 2.49 2kpuA4 HIS 63 HB3 -0.61 -0.01 -0.04 -0.04 3.20 2.49 2kpuA4 HIS 63 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.84 2kpuA4 HIS 63 HE1 0.04 0.03 -0.23 -0.04 7.75 7.54 2kpuA4 ASP 64 H -0.14 0.17 0.07 -0.55 8.40 7.95 2kpuA4 ASP 64 HA -0.09 0.18 0.66 -0.75 4.63 4.62 2kpuA4 ASP 64 HB2 -0.07 -0.00 0.13 -0.04 2.71 2.72 2kpuA4 ASP 64 HB3 -0.04 0.01 -0.14 -0.04 2.70 2.49 2kpuA4 TYR 65 H 0.02 0.75 0.33 -0.55 8.29 8.84 2kpuA4 TYR 65 HA 0.02 0.15 0.72 -0.75 4.56 4.70 2kpuA4 TYR 65 HB2 0.03 0.02 0.04 -0.04 3.06 3.11 2kpuA4 TYR 65 HB3 0.03 -0.01 -0.04 -0.04 2.98 2.92 2kpuA4 TYR 65 HD2 0.03 -0.00 -0.02 -0.04 7.15 7.11 2kpuA4 TYR 65 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 2kpuA4 GLU 66 H 0.16 0.15 0.17 -0.55 8.60 8.53 2kpuA4 GLU 66 HA 0.04 0.11 0.61 -0.75 4.29 4.30 2kpuA4 GLU 66 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 2kpuA4 GLU 66 HB3 0.02 0.08 0.00 -0.04 1.99 2.06 2kpuA4 GLU 66 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 2kpuA4 GLU 66 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 2kpuA4 VAL 67 H 0.02 0.71 0.35 -0.55 8.24 8.77 2kpuA4 VAL 67 HA -0.01 0.07 0.47 -0.75 4.13 3.90 2kpuA4 VAL 67 HB -0.01 0.08 0.15 -0.04 2.12 2.29 2kpuA4 VAL 67 HG13 -0.04 -0.02 -0.30 -0.04 0.97 0.57 2kpuA4 VAL 67 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.59 2kpuA4 LYS 68 H -0.15 0.76 0.38 -0.55 8.42 8.86 2kpuA4 LYS 68 HA -0.15 0.12 0.88 -0.75 4.32 4.42 2kpuA4 LYS 68 HB2 -0.50 -0.00 0.21 -0.04 1.87 1.54 2kpuA4 LYS 68 HB3 -0.22 -0.00 0.02 -0.04 1.79 1.54 2kpuA4 LYS 68 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.31 2kpuA4 LYS 68 HG3 -0.01 0.22 -0.06 -0.04 1.46 1.57 2kpuA4 LYS 68 HD2 0.20 -0.09 0.04 -0.04 1.69 1.80 2kpuA4 LYS 68 HD3 0.14 -0.01 0.00 -0.04 1.68 1.77 2kpuA4 LYS 68 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 2kpuA4 LYS 68 HE3 0.07 0.01 0.07 -0.04 2.99 3.10 2kpuA4 VAL 69 H -0.15 0.22 0.11 -0.55 8.24 7.88 2kpuA4 VAL 69 HA -0.19 0.09 0.83 -0.75 4.13 4.10 2kpuA4 VAL 69 HB -0.06 -0.03 -0.02 -0.04 2.12 1.97 2kpuA4 VAL 69 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.72 2kpuA4 VAL 69 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 2kpuA4 GLU 70 H -0.05 0.50 0.31 -0.55 8.60 8.81 2kpuA4 GLU 70 HA 0.03 0.10 0.73 -0.75 4.29 4.39 2kpuA4 GLU 70 HB2 0.07 -0.05 0.26 -0.04 2.09 2.32 2kpuA4 GLU 70 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 2kpuA4 GLU 70 HG2 0.31 0.01 0.03 -0.04 2.34 2.66 2kpuA4 GLU 70 HG3 0.23 -0.00 0.06 -0.04 2.34 2.59 2kpuA4 PRO 71 HA -0.01 -0.01 0.28 -0.51 4.44 4.19 2kpuA4 PRO 71 HB2 0.00 -0.00 -0.08 -0.04 2.28 2.16 2kpuA4 PRO 71 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2kpuA4 PRO 71 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2kpuA4 PRO 71 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2kpuA4 PRO 71 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 2kpuA4 PRO 71 HD3 0.01 0.30 0.34 -0.04 3.65 4.26 2kpuA4 ILE 72 H -0.01 0.06 0.06 -0.55 8.25 7.81 2kpuA4 ILE 72 HA -0.02 0.13 0.50 -0.75 4.18 4.03 2kpuA4 ILE 72 HB -0.02 0.01 -0.07 -0.04 1.89 1.77 2kpuA4 ILE 72 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 2kpuA4 ILE 72 HG13 -0.03 -0.02 -0.13 -0.04 1.21 0.99 2kpuA4 ILE 72 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 2kpuA4 ILE 72 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.68 2kpuA4 PRO 73 HA -0.00 0.07 0.50 -0.51 4.44 4.49 2kpuA4 PRO 73 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.21 2kpuA4 PRO 73 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2kpuA4 PRO 73 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.04 2kpuA4 PRO 73 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 2kpuA4 PRO 73 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.82 2kpuA4 PRO 73 HD3 -0.01 0.43 0.34 -0.04 3.65 4.36 2kpuA4 ASN 74 H -0.00 0.14 0.11 -0.55 8.53 8.23 2kpuA4 ASN 74 HA 0.00 -0.01 0.38 -0.75 4.76 4.38 2kpuA4 ASN 74 HB2 -0.01 0.26 0.18 -0.04 2.88 3.27 2kpuA4 ASN 74 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 2kpuA4 ASN 74 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2kpuA4 ASN 74 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.61 2kpuA4 ILE 75 H -0.01 0.43 -0.91 -0.55 8.25 7.22 2kpuA4 ILE 75 HA 0.01 0.14 0.76 -0.75 4.18 4.33 2kpuA4 ILE 75 HB -0.01 -0.01 -0.17 -0.04 1.89 1.66 2kpuA4 ILE 75 HG12 0.00 0.01 -0.18 -0.04 1.49 1.28 2kpuA4 ILE 75 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.16 2kpuA4 ILE 75 HG23 0.00 0.04 -0.22 -0.04 0.93 0.71 2kpuA4 ILE 75 HD13 -0.04 -0.03 -0.23 -0.04 0.88 0.55 2kpuA4 LYS 76 H 0.01 0.41 0.22 -0.55 8.42 8.50 2kpuA4 LYS 76 HA -0.00 0.15 0.83 -0.75 4.32 4.54 2kpuA4 LYS 76 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2kpuA4 LYS 76 HB3 0.01 0.04 0.19 -0.04 1.79 1.98 2kpuA4 LYS 76 HG2 0.00 0.21 -0.08 -0.04 1.46 1.55 2kpuA4 LYS 76 HG3 0.00 -0.03 0.11 -0.04 1.46 1.49 2kpuA4 LYS 76 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2kpuA4 LYS 76 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2kpuA4 LYS 76 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2kpuA4 LYS 76 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2kpuA4 ILE 77 H -0.00 0.16 0.18 -0.55 8.25 8.03 2kpuA4 ILE 77 HA -0.01 0.14 0.92 -0.75 4.18 4.48 2kpuA4 ILE 77 HB -0.01 -0.07 0.03 -0.04 1.89 1.80 2kpuA4 ILE 77 HG12 -0.01 0.03 -0.25 -0.04 1.49 1.21 2kpuA4 ILE 77 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 2kpuA4 ILE 77 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 2kpuA4 ILE 77 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 2kpuA4 VAL 78 H -0.01 0.69 0.33 -0.55 8.24 8.70 2kpuA4 VAL 78 HA -0.00 0.17 0.93 -0.75 4.13 4.47 2kpuA4 VAL 78 HB -0.00 -0.05 0.01 -0.04 2.12 2.04 2kpuA4 VAL 78 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2kpuA4 VAL 78 HG23 0.00 -0.01 -0.33 -0.04 0.95 0.57 2kpuA4 GLU 79 H -0.00 0.28 0.31 -0.55 8.60 8.64 2kpuA4 GLU 79 HA -0.00 0.22 0.80 -0.75 4.29 4.55 2kpuA4 GLU 79 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 2kpuA4 GLU 79 HB3 -0.00 -0.10 0.11 -0.04 1.99 1.95 2kpuA4 GLU 79 HG2 -0.00 -0.00 -0.06 -0.04 2.34 2.24 2kpuA4 GLU 79 HG3 -0.00 0.05 -0.20 -0.04 2.34 2.15 2kpuA4 ILE 80 H -0.01 0.19 0.11 -0.55 8.25 7.99 2kpuA4 ILE 80 HA -0.01 0.16 0.85 -0.75 4.18 4.43 2kpuA4 ILE 80 HB -0.01 -0.04 0.12 -0.04 1.89 1.91 2kpuA4 ILE 80 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.33 2kpuA4 ILE 80 HG13 -0.01 -0.07 -0.51 -0.04 1.21 0.58 2kpuA4 ILE 80 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 2kpuA4 ILE 80 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2kpuA4 SER 81 H -0.00 0.52 0.07 -0.55 8.46 8.50 2kpuA4 SER 81 HA -0.00 -0.02 0.71 -0.75 4.49 4.43 2kpuA4 SER 81 HB2 -0.00 -0.02 -0.11 -0.04 3.95 3.77 2kpuA4 SER 81 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 2kpuA4 PRO 82 HA 0.00 0.07 0.36 -0.51 4.44 4.37 2kpuA4 PRO 82 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.15 2kpuA4 PRO 82 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2kpuA4 PRO 82 HG2 0.01 0.03 -0.19 -0.04 2.03 1.84 2kpuA4 PRO 82 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 2kpuA4 PRO 82 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 2kpuA4 PRO 82 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 2kpuA4 ARG 83 H 0.00 0.04 0.12 -0.55 8.46 8.08 2kpuA4 ARG 83 HA -0.00 0.27 0.82 -0.75 4.34 4.68 2kpuA4 ARG 83 HB2 -0.00 0.05 0.07 -0.04 1.90 1.98 2kpuA4 ARG 83 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 2kpuA4 ARG 83 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 2kpuA4 ARG 83 HG3 -0.01 0.07 0.07 -0.04 1.67 1.76 2kpuA4 ARG 83 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 2kpuA4 ARG 83 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 2kpuA4 VAL 84 H 0.01 0.05 0.15 -0.55 8.24 7.90 2kpuA4 VAL 84 HA 0.03 0.26 0.94 -0.75 4.13 4.60 2kpuA4 VAL 84 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 2kpuA4 VAL 84 HG13 -0.00 0.01 -0.39 -0.04 0.97 0.55 2kpuA4 VAL 84 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2kpuA4 VAL 85 H 0.06 0.78 0.18 -0.55 8.24 8.70 2kpuA4 VAL 85 HA 0.03 0.13 0.89 -0.75 4.13 4.42 2kpuA4 VAL 85 HB 0.05 0.05 -0.14 -0.04 2.12 2.05 2kpuA4 VAL 85 HG13 0.03 -0.00 -0.25 -0.04 0.97 0.70 2kpuA4 VAL 85 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 2kpuA4 THR 86 H 0.02 0.16 0.11 -0.55 8.28 8.03 2kpuA4 THR 86 HA -0.01 0.21 0.67 -0.75 4.39 4.50 2kpuA4 THR 86 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 2kpuA4 THR 86 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 2kpuA4 LEU 87 H 0.08 0.78 0.38 -0.55 8.37 9.07 2kpuA4 LEU 87 HA 0.08 0.12 0.90 -0.75 4.35 4.70 2kpuA4 LEU 87 HB2 0.49 0.04 0.09 -0.04 1.64 2.22 2kpuA4 LEU 87 HB3 0.14 -0.01 -0.10 -0.04 1.64 1.63 2kpuA4 LEU 87 HG 0.21 0.05 -0.30 -0.04 1.64 1.56 2kpuA4 LEU 87 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.83 2kpuA4 LEU 87 HD23 0.07 0.04 -0.24 -0.04 0.89 0.71 2kpuA4 GLN 88 H 0.04 0.15 0.11 -0.55 8.47 8.22 2kpuA4 GLN 88 HA -0.00 0.21 0.68 -0.75 4.36 4.50 2kpuA4 GLN 88 HB2 0.00 0.03 0.02 -0.04 2.15 2.16 2kpuA4 GLN 88 HB3 0.01 -0.11 0.20 -0.04 2.02 2.08 2kpuA4 GLN 88 HG2 0.01 0.03 -0.32 -0.04 2.40 2.07 2kpuA4 GLN 88 HG3 -0.02 -0.02 -0.12 -0.04 2.39 2.19 2kpuA4 GLN 88 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2kpuA4 GLN 88 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2kpuA4 LEU 89 H 0.02 0.81 0.17 -0.55 8.37 8.84 2kpuA4 LEU 89 HA 0.01 0.14 0.79 -0.75 4.35 4.53 2kpuA4 LEU 89 HB2 0.04 0.01 0.24 -0.04 1.64 1.89 2kpuA4 LEU 89 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.54 2kpuA4 LEU 89 HG 0.16 0.04 -0.17 -0.04 1.64 1.63 2kpuA4 LEU 89 HD13 0.01 0.06 -0.18 -0.04 0.93 0.79 2kpuA4 LEU 89 HD23 -0.03 -0.01 -0.24 -0.04 0.89 0.57 2kpuA4 GLU 90 H 0.01 0.87 0.38 -0.55 8.60 9.31 2kpuA4 GLU 90 HA 0.05 0.11 0.90 -0.75 4.29 4.59 2kpuA4 GLU 90 HB2 0.04 0.10 0.03 -0.04 2.09 2.21 2kpuA4 GLU 90 HB3 0.07 -0.02 0.09 -0.04 1.99 2.09 2kpuA4 GLU 90 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.22 2kpuA4 GLU 90 HG3 0.03 0.02 -0.04 -0.04 2.34 2.30 2kpuA4 HIS 91 H 0.22 0.11 0.15 -0.55 8.41 8.35 2kpuA4 HIS 91 HA -0.03 0.27 0.75 -0.75 4.63 4.87 2kpuA4 HIS 91 HB2 0.13 -0.05 0.19 -0.04 3.26 3.49 2kpuA4 HIS 91 HB3 -0.19 0.03 -0.03 -0.04 3.20 2.97 2kpuA4 HIS 91 HD2 0.05 -0.04 0.04 -0.04 6.97 6.98 2kpuA4 HIS 91 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 2kpuA4 HIS 92 H 0.03 0.70 0.02 -0.55 8.41 8.62 2kpuA4 HIS 92 HA 0.03 0.08 0.68 -0.75 4.63 4.67 2kpuA4 HIS 92 HB2 -0.02 -0.06 -0.35 -0.04 3.26 2.79 2kpuA4 HIS 92 HB3 -0.04 0.05 -0.15 -0.04 3.20 3.01 2kpuA4 HIS 92 HD2 -0.01 -0.03 -0.09 -0.04 6.97 6.78 2kpuA4 HIS 92 HE1 -0.06 -0.08 -0.10 -0.04 7.75 7.47 2kpuA4 HIS 93 H 0.11 0.27 0.02 -0.55 8.41 8.27 2kpuA4 HIS 93 HA 0.15 0.14 0.78 -0.75 4.63 4.94 2kpuA4 HIS 93 HB2 0.05 0.00 0.08 -0.04 3.26 3.35 2kpuA4 HIS 93 HB3 0.05 0.01 -0.13 -0.04 3.20 3.08 2kpuA4 HIS 93 HD2 0.05 0.04 -0.03 -0.04 6.97 6.99 2kpuA4 HIS 93 HE1 -0.18 -0.02 -0.03 -0.04 7.75 7.48 2kpuA4 HIS 94 H 0.29 0.24 0.10 -0.55 8.41 8.50 2kpuA4 HIS 94 HA 0.11 0.14 0.91 -0.75 4.63 5.05 2kpuA4 HIS 94 HB2 0.18 0.07 -0.02 -0.04 3.26 3.45 2kpuA4 HIS 94 HB3 0.12 0.02 0.06 -0.04 3.20 3.36 2kpuA4 HIS 94 HD2 0.08 0.04 0.08 -0.04 6.97 7.11 2kpuA4 HIS 94 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2kpuA4 HIS 95 H 0.11 0.16 0.04 -0.55 8.41 8.17 2kpuA4 HIS 95 HA -0.01 0.07 0.29 -0.75 4.63 4.23 2kpuA4 HIS 95 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 2kpuA4 HIS 95 HB3 -0.08 -0.08 0.14 -0.04 3.20 3.13 2kpuA4 HIS 95 HD2 0.03 0.04 -0.28 -0.04 6.97 6.72 2kpuA4 HIS 95 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2kpuA4 HIS 96 H -0.20 0.06 -0.09 -0.55 8.41 7.63 2kpuA4 HIS 96 HA -0.15 0.14 0.09 -0.75 4.63 3.96 2kpuA4 HIS 96 HB2 0.00 0.31 0.11 -0.04 3.26 3.63 2kpuA4 HIS 96 HB3 0.10 -0.06 -0.14 -0.04 3.20 3.07 2kpuA4 HIS 96 HD2 -0.00 0.03 0.04 -0.04 6.97 6.99 2kpuA4 HIS 96 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71