============================================================================= 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 -15.825 8.130 -14.944 -99.200 -91.000 PHE 50 1.000 3.146 7.133 -4.158 -99.200 -91.000 TYR 52 0.840 0.133 5.798 5.154 -99.200 -91.000 HIS 63 0.900 7.978 -10.021 13.152 -99.200 -91.000 TYR 65 0.840 5.264 -5.212 10.608 -99.200 -91.000 HIS 91 0.900 17.746 -5.118 14.358 -99.200 -91.000 HIS 92 0.900 22.032 -1.626 5.945 -99.200 -91.000 HIS 93 0.900 24.297 -6.797 11.151 -99.200 -91.000 HIS 94 0.900 28.258 2.298 9.432 -99.200 -91.000 HIS 95 0.900 31.062 -3.639 11.300 -99.200 -91.000 HIS 96 0.900 28.611 -10.293 6.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpuA12 SER 1 HA 0.00 -0.03 0.21 -0.75 4.49 3.91 2kpuA12 SER 1 HB2 0.00 -0.11 0.10 -0.04 3.95 3.90 2kpuA12 SER 1 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2kpuA12 SER 2 H 0.00 0.16 0.10 -0.55 8.46 8.18 2kpuA12 SER 2 HA 0.01 0.18 0.91 -0.75 4.49 4.84 2kpuA12 SER 2 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2kpuA12 SER 2 HB3 0.00 -0.07 0.13 -0.04 3.93 3.95 2kpuA12 GLN 3 H 0.01 0.13 0.14 -0.55 8.47 8.20 2kpuA12 GLN 3 HA 0.01 0.03 0.30 -0.75 4.36 3.94 2kpuA12 GLN 3 HB2 0.00 -0.07 -0.12 -0.04 2.15 1.92 2kpuA12 GLN 3 HB3 0.01 0.19 0.16 -0.04 2.02 2.34 2kpuA12 GLN 3 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2kpuA12 GLN 3 HG3 0.01 0.01 0.13 -0.04 2.39 2.50 2kpuA12 GLN 3 HE21 0.01 0.06 -0.07 -0.04 6.97 6.93 2kpuA12 GLN 3 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2kpuA12 THR 4 H 0.01 -0.03 -0.30 -0.55 8.28 7.41 2kpuA12 THR 4 HA 0.01 0.07 0.19 -0.75 4.39 3.91 2kpuA12 THR 4 HB 0.01 -0.06 -0.05 -0.04 4.32 4.19 2kpuA12 THR 4 HG23 0.01 0.04 -0.12 -0.04 1.22 1.12 2kpuA12 LEU 5 H 0.02 0.13 0.16 -0.55 8.37 8.14 2kpuA12 LEU 5 HA 0.05 0.11 0.80 -0.75 4.35 4.54 2kpuA12 LEU 5 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 2kpuA12 LEU 5 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 2kpuA12 LEU 5 HG 0.14 0.11 -0.23 -0.04 1.64 1.62 2kpuA12 LEU 5 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 2kpuA12 LEU 5 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2kpuA12 ASP 6 H 0.09 0.13 0.13 -0.55 8.40 8.19 2kpuA12 ASP 6 HA 0.02 0.13 0.69 -0.75 4.63 4.71 2kpuA12 ASP 6 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 2kpuA12 ASP 6 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.70 2kpuA12 ARG 7 H -0.02 0.20 0.17 -0.55 8.46 8.27 2kpuA12 ARG 7 HA -0.25 0.18 0.68 -0.75 4.34 4.20 2kpuA12 ARG 7 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 2kpuA12 ARG 7 HB3 -0.06 -0.11 0.16 -0.04 1.80 1.75 2kpuA12 ARG 7 HG2 0.11 0.02 -0.02 -0.04 1.67 1.74 2kpuA12 ARG 7 HG3 0.08 0.02 -0.43 -0.04 1.67 1.30 2kpuA12 ARG 7 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 2kpuA12 ARG 7 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2kpuA12 ASP 8 H -0.15 0.06 0.16 -0.55 8.40 7.92 2kpuA12 ASP 8 HA -0.09 0.13 0.47 -0.75 4.63 4.39 2kpuA12 ASP 8 HB2 -0.05 0.11 0.00 -0.04 2.71 2.74 2kpuA12 ASP 8 HB3 -0.04 0.00 0.11 -0.04 2.70 2.72 2kpuA12 PRO 9 HA -0.08 0.07 0.40 -0.51 4.44 4.32 2kpuA12 PRO 9 HB2 -0.07 -0.00 -0.12 -0.04 2.28 2.05 2kpuA12 PRO 9 HB3 -0.12 0.01 -0.03 -0.04 2.02 1.84 2kpuA12 PRO 9 HG2 -0.09 -0.07 -0.16 -0.04 2.03 1.67 2kpuA12 PRO 9 HG3 -0.17 0.17 -0.15 -0.04 2.03 1.84 2kpuA12 PRO 9 HD2 -0.12 0.28 0.22 -0.04 3.68 4.01 2kpuA12 PRO 9 HD3 -0.26 0.09 0.10 -0.04 3.65 3.53 2kpuA12 THR 10 H -0.04 0.20 0.18 -0.55 8.28 8.08 2kpuA12 THR 10 HA -0.03 0.20 1.01 -0.75 4.39 4.82 2kpuA12 THR 10 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 2kpuA12 THR 10 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.89 2kpuA12 LEU 11 H -0.02 0.71 0.22 -0.55 8.37 8.73 2kpuA12 LEU 11 HA -0.02 0.04 0.48 -0.75 4.35 4.10 2kpuA12 LEU 11 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 2kpuA12 LEU 11 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.53 2kpuA12 LEU 11 HG -0.03 0.03 -0.15 -0.04 1.64 1.45 2kpuA12 LEU 11 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2kpuA12 LEU 11 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 2kpuA12 THR 12 H -0.01 0.16 0.21 -0.55 8.28 8.09 2kpuA12 THR 12 HA 0.01 0.30 1.04 -0.75 4.39 4.99 2kpuA12 THR 12 HB 0.01 -0.06 0.22 -0.04 4.32 4.45 2kpuA12 THR 12 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2kpuA12 LEU 13 H 0.03 0.64 0.26 -0.55 8.37 8.76 2kpuA12 LEU 13 HA 0.06 0.22 0.85 -0.75 4.35 4.72 2kpuA12 LEU 13 HB2 0.07 -0.05 -0.08 -0.04 1.64 1.54 2kpuA12 LEU 13 HB3 0.11 -0.03 0.21 -0.04 1.64 1.88 2kpuA12 LEU 13 HG -0.01 -0.04 -0.33 -0.04 1.64 1.21 2kpuA12 LEU 13 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.53 2kpuA12 LEU 13 HD23 -0.14 0.11 -0.08 -0.04 0.89 0.73 2kpuA12 SER 14 H 0.48 0.20 0.22 -0.55 8.46 8.82 2kpuA12 SER 14 HA 0.09 0.17 1.04 -0.75 4.49 5.04 2kpuA12 SER 14 HB2 0.14 0.00 -0.04 -0.04 3.95 4.02 2kpuA12 SER 14 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2kpuA12 LEU 15 H 0.03 0.47 0.19 -0.55 8.37 8.51 2kpuA12 LEU 15 HA 0.05 0.30 0.92 -0.75 4.35 4.86 2kpuA12 LEU 15 HB2 0.02 0.00 0.00 -0.04 1.64 1.62 2kpuA12 LEU 15 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 2kpuA12 LEU 15 HG -0.00 -0.04 -0.26 -0.04 1.64 1.30 2kpuA12 LEU 15 HD13 0.00 0.07 -0.21 -0.04 0.93 0.75 2kpuA12 LEU 15 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2kpuA12 ILE 16 H 0.03 0.75 0.42 -0.55 8.25 8.90 2kpuA12 ILE 16 HA -0.06 0.17 0.95 -0.75 4.18 4.48 2kpuA12 ILE 16 HB -0.10 0.03 -0.09 -0.04 1.89 1.69 2kpuA12 ILE 16 HG12 0.07 0.20 -0.12 -0.04 1.49 1.60 2kpuA12 ILE 16 HG13 0.07 -0.17 -0.12 -0.04 1.21 0.95 2kpuA12 ILE 16 HG23 -0.32 0.02 -0.28 -0.04 0.93 0.31 2kpuA12 ILE 16 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 2kpuA12 ALA 17 H -0.05 0.20 0.11 -0.55 8.40 8.12 2kpuA12 ALA 17 HA -0.03 0.05 0.76 -0.75 4.34 4.36 2kpuA12 ALA 17 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 2kpuA12 LYS 18 H 0.02 0.34 0.24 -0.55 8.42 8.46 2kpuA12 LYS 18 HA -0.02 0.17 0.58 -0.75 4.32 4.29 2kpuA12 LYS 18 HB2 0.07 0.00 -0.02 -0.04 1.87 1.88 2kpuA12 LYS 18 HB3 0.10 -0.03 0.09 -0.04 1.79 1.91 2kpuA12 LYS 18 HG2 -0.05 0.00 -0.22 -0.04 1.46 1.15 2kpuA12 LYS 18 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.31 2kpuA12 LYS 18 HD2 -0.42 0.02 -0.07 -0.04 1.69 1.17 2kpuA12 LYS 18 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 2kpuA12 LYS 18 HE2 -0.18 0.01 -0.06 -0.04 2.99 2.72 2kpuA12 LYS 18 HE3 -0.42 0.01 -0.06 -0.04 2.99 2.48 2kpuA12 ASN 19 H 0.01 0.27 0.16 -0.55 8.53 8.43 2kpuA12 ASN 19 HA -0.03 0.23 0.72 -0.75 4.76 4.93 2kpuA12 ASN 19 HB2 0.01 -0.15 0.22 -0.04 2.88 2.92 2kpuA12 ASN 19 HB3 -0.01 0.07 0.08 -0.04 2.79 2.88 2kpuA12 ASN 19 HD21 -0.00 -0.00 -0.04 -0.04 7.03 6.95 2kpuA12 ASN 19 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.66 2kpuA12 THR 20 H -0.04 0.48 -0.39 -0.55 8.28 7.79 2kpuA12 THR 20 HA -0.07 0.18 0.88 -0.75 4.39 4.63 2kpuA12 THR 20 HB -0.06 0.06 -0.00 -0.04 4.32 4.28 2kpuA12 THR 20 HG23 -0.07 0.03 -0.12 -0.04 1.22 1.01 2kpuA12 PRO 21 HA -0.02 0.02 0.40 -0.51 4.44 4.32 2kpuA12 PRO 21 HB2 -0.02 0.08 -0.07 -0.04 2.28 2.23 2kpuA12 PRO 21 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2kpuA12 PRO 21 HG2 -0.04 -0.08 -0.06 -0.04 2.03 1.80 2kpuA12 PRO 21 HG3 -0.03 0.09 -0.01 -0.04 2.03 2.03 2kpuA12 PRO 21 HD2 -0.07 0.01 0.11 -0.04 3.68 3.69 2kpuA12 PRO 21 HD3 -0.06 0.42 0.27 -0.04 3.65 4.24 2kpuA12 ALA 22 H -0.01 0.07 0.16 -0.55 8.40 8.07 2kpuA12 ALA 22 HA -0.02 0.10 0.48 -0.75 4.34 4.14 2kpuA12 ALA 22 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2kpuA12 ASN 23 H -0.00 0.16 0.18 -0.55 8.53 8.33 2kpuA12 ASN 23 HA 0.08 0.08 0.34 -0.75 4.76 4.51 2kpuA12 ASN 23 HB2 0.06 0.25 -0.07 -0.04 2.88 3.08 2kpuA12 ASN 23 HB3 0.08 -0.03 0.18 -0.04 2.79 2.99 2kpuA12 ASN 23 HD21 0.03 0.01 -0.35 -0.04 7.03 6.67 2kpuA12 ASN 23 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 2kpuA12 SER 24 H -0.02 0.23 -0.47 -0.55 8.46 7.66 2kpuA12 SER 24 HA -0.11 0.26 1.09 -0.75 4.49 4.97 2kpuA12 SER 24 HB2 -0.12 -0.06 -0.01 -0.04 3.95 3.72 2kpuA12 SER 24 HB3 -0.09 -0.00 -0.07 -0.04 3.93 3.72 2kpuA12 MET 25 H -0.07 0.81 0.23 -0.55 8.47 8.90 2kpuA12 MET 25 HA -0.02 0.18 0.94 -0.75 4.52 4.87 2kpuA12 MET 25 HB2 0.13 -0.04 -0.30 -0.04 2.15 1.90 2kpuA12 MET 25 HB3 0.04 -0.07 -0.21 -0.04 2.03 1.75 2kpuA12 MET 25 HG2 0.05 0.05 -0.37 -0.04 2.63 2.32 2kpuA12 MET 25 HG3 0.05 0.03 -0.06 -0.04 2.56 2.55 2kpuA12 MET 25 HE3 0.05 -0.01 -0.20 -0.04 2.10 1.90 2kpuA12 ILE 26 H -0.03 0.19 0.08 -0.55 8.25 7.95 2kpuA12 ILE 26 HA -0.01 0.17 0.73 -0.75 4.18 4.31 2kpuA12 ILE 26 HB -0.02 0.03 0.07 -0.04 1.89 1.92 2kpuA12 ILE 26 HG12 -0.06 -0.00 -0.13 -0.04 1.49 1.26 2kpuA12 ILE 26 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 2kpuA12 ILE 26 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2kpuA12 ILE 26 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.74 2kpuA12 MET 27 H 0.01 0.85 0.40 -0.55 8.47 9.18 2kpuA12 MET 27 HA 0.01 0.13 0.62 -0.75 4.52 4.52 2kpuA12 MET 27 HB2 0.02 -0.05 0.09 -0.04 2.15 2.16 2kpuA12 MET 27 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 2kpuA12 MET 27 HG2 0.02 -0.00 -0.11 -0.04 2.63 2.50 2kpuA12 MET 27 HG3 0.01 0.10 -0.14 -0.04 2.56 2.49 2kpuA12 MET 27 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 2kpuA12 THR 28 H 0.01 0.04 0.10 -0.55 8.28 7.89 2kpuA12 THR 28 HA 0.01 0.07 0.62 -0.75 4.39 4.34 2kpuA12 THR 28 HB 0.02 0.16 -0.04 -0.04 4.32 4.42 2kpuA12 THR 28 HG23 0.02 0.08 0.11 -0.04 1.22 1.39 2kpuA12 LYS 29 H 0.00 0.11 0.17 -0.55 8.42 8.15 2kpuA12 LYS 29 HA -0.01 0.06 0.45 -0.75 4.32 4.07 2kpuA12 LYS 29 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 2kpuA12 LYS 29 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.79 2kpuA12 LYS 29 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 2kpuA12 LYS 29 HG3 0.00 0.05 0.09 -0.04 1.46 1.55 2kpuA12 LYS 29 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2kpuA12 LYS 29 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2kpuA12 LYS 29 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2kpuA12 LYS 29 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2kpuA12 LEU 30 H -0.01 0.08 0.13 -0.55 8.37 8.03 2kpuA12 LEU 30 HA -0.00 0.09 0.45 -0.75 4.35 4.13 2kpuA12 LEU 30 HB2 -0.02 -0.07 0.21 -0.04 1.64 1.71 2kpuA12 LEU 30 HB3 -0.02 0.21 0.07 -0.04 1.64 1.86 2kpuA12 LEU 30 HG -0.03 -0.06 -0.12 -0.04 1.64 1.39 2kpuA12 LEU 30 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 2kpuA12 LEU 30 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.85 2kpuA12 PRO 31 HA 0.01 0.09 0.59 -0.51 4.44 4.62 2kpuA12 PRO 31 HB2 0.01 0.11 0.08 -0.04 2.28 2.43 2kpuA12 PRO 31 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2kpuA12 PRO 31 HG2 0.01 0.04 -0.09 -0.04 2.03 1.94 2kpuA12 PRO 31 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2kpuA12 PRO 31 HD2 0.01 0.01 0.14 -0.04 3.68 3.80 2kpuA12 PRO 31 HD3 0.01 0.34 0.28 -0.04 3.65 4.23 2kpuA12 SER 32 H 0.01 0.08 0.16 -0.55 8.46 8.17 2kpuA12 SER 32 HA 0.04 0.09 0.89 -0.75 4.49 4.75 2kpuA12 SER 32 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 2kpuA12 SER 32 HB3 0.03 0.17 0.04 -0.04 3.93 4.13 2kpuA12 VAL 33 H 0.05 0.47 0.14 -0.55 8.24 8.35 2kpuA12 VAL 33 HA 0.01 0.23 0.86 -0.75 4.13 4.48 2kpuA12 VAL 33 HB 0.02 -0.01 -0.17 -0.04 2.12 1.92 2kpuA12 VAL 33 HG13 0.05 -0.03 -0.36 -0.04 0.97 0.58 2kpuA12 VAL 33 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 2kpuA12 ARG 34 H 0.01 0.70 0.30 -0.55 8.46 8.91 2kpuA12 ARG 34 HA 0.00 0.36 1.08 -0.75 4.34 5.03 2kpuA12 ARG 34 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 2kpuA12 ARG 34 HB3 -0.00 -0.04 -0.14 -0.04 1.80 1.57 2kpuA12 ARG 34 HG2 0.00 0.03 -0.17 -0.04 1.67 1.50 2kpuA12 ARG 34 HG3 0.01 0.01 -0.39 -0.04 1.67 1.25 2kpuA12 ARG 34 HD2 -0.00 -0.01 -0.11 -0.04 3.22 3.06 2kpuA12 ARG 34 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.07 2kpuA12 VAL 35 H -0.01 0.77 0.26 -0.55 8.24 8.71 2kpuA12 VAL 35 HA -0.01 0.43 1.14 -0.75 4.13 4.94 2kpuA12 VAL 35 HB -0.01 -0.03 -0.04 -0.04 2.12 1.99 2kpuA12 VAL 35 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 2kpuA12 VAL 35 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 2kpuA12 LYS 36 H -0.01 0.42 0.32 -0.55 8.42 8.60 2kpuA12 LYS 36 HA -0.02 0.18 0.86 -0.75 4.32 4.58 2kpuA12 LYS 36 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 2kpuA12 LYS 36 HB3 -0.02 -0.14 0.17 -0.04 1.79 1.77 2kpuA12 LYS 36 HG2 -0.03 0.10 -0.06 -0.04 1.46 1.42 2kpuA12 LYS 36 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2kpuA12 LYS 36 HD2 -0.02 -0.08 -0.12 -0.04 1.69 1.43 2kpuA12 LYS 36 HD3 -0.03 0.12 -0.34 -0.04 1.68 1.39 2kpuA12 LYS 36 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 2kpuA12 LYS 36 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2kpuA12 THR 37 H -0.04 0.70 0.33 -0.55 8.28 8.73 2kpuA12 THR 37 HA -0.03 0.13 1.08 -0.75 4.39 4.82 2kpuA12 THR 37 HB -0.03 0.02 -0.02 -0.04 4.32 4.25 2kpuA12 THR 37 HG23 -0.02 -0.03 -0.31 -0.04 1.22 0.82 2kpuA12 GLU 38 H -0.03 0.68 0.29 -0.55 8.60 9.00 2kpuA12 GLU 38 HA -0.05 0.11 1.01 -0.75 4.29 4.60 2kpuA12 GLU 38 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 2kpuA12 GLU 38 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 2kpuA12 GLU 38 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.07 2kpuA12 GLU 38 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 2kpuA12 GLY 39 H -0.11 0.15 0.22 -0.55 8.43 8.15 2kpuA12 GLY 39 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 2kpuA12 GLY 39 HA3 0.01 0.23 0.94 -0.51 4.01 4.69 2kpuA12 TYR 40 H 0.14 0.23 0.14 -0.55 8.29 8.25 2kpuA12 TYR 40 HA -0.01 0.17 0.87 -0.75 4.56 4.84 2kpuA12 TYR 40 HB2 -0.00 -0.02 0.10 -0.04 3.06 3.09 2kpuA12 TYR 40 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 2kpuA12 TYR 40 HD2 -0.00 -0.06 -0.09 -0.04 7.15 6.95 2kpuA12 TYR 40 HE2 -0.00 0.01 0.02 -0.04 6.85 6.83 2kpuA12 ASN 41 H 0.04 0.20 -0.06 -0.55 8.53 8.17 2kpuA12 ASN 41 HA 0.04 0.22 0.87 -0.75 4.76 5.13 2kpuA12 ASN 41 HB2 -0.00 -0.05 -0.00 -0.04 2.88 2.79 2kpuA12 ASN 41 HB3 0.00 0.06 -0.15 -0.04 2.79 2.65 2kpuA12 ASN 41 HD21 -0.03 -0.01 -0.31 -0.04 7.03 6.64 2kpuA12 ASN 41 HD22 -0.05 0.03 -0.15 -0.04 7.74 7.53 2kpuA12 PRO 42 HA 0.04 0.13 0.55 -0.51 4.44 4.65 2kpuA12 PRO 42 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2kpuA12 PRO 42 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 2kpuA12 PRO 42 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 2kpuA12 PRO 42 HG3 0.07 0.03 -0.06 -0.04 2.03 2.03 2kpuA12 PRO 42 HD2 0.04 0.05 0.07 -0.04 3.68 3.80 2kpuA12 PRO 42 HD3 0.10 0.21 -0.67 -0.04 3.65 3.24 2kpuA12 SER 43 H 0.02 0.17 -0.10 -0.55 8.46 8.01 2kpuA12 SER 43 HA 0.00 0.23 0.88 -0.75 4.49 4.84 2kpuA12 SER 43 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 2kpuA12 SER 43 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2kpuA12 ILE 44 H -0.01 0.31 -0.08 -0.55 8.25 7.93 2kpuA12 ILE 44 HA -0.01 0.21 0.75 -0.75 4.18 4.37 2kpuA12 ILE 44 HB -0.01 0.01 -0.07 -0.04 1.89 1.77 2kpuA12 ILE 44 HG12 0.00 0.11 -0.03 -0.04 1.49 1.53 2kpuA12 ILE 44 HG13 0.01 -0.19 -0.48 -0.04 1.21 0.51 2kpuA12 ILE 44 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 2kpuA12 ILE 44 HD13 0.01 0.04 -0.03 -0.04 0.88 0.86 2kpuA12 ASN 45 H -0.02 0.23 0.07 -0.55 8.53 8.26 2kpuA12 ASN 45 HA -0.03 0.12 0.48 -0.75 4.76 4.57 2kpuA12 ASN 45 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.95 2kpuA12 ASN 45 HB3 -0.02 0.05 0.10 -0.04 2.79 2.88 2kpuA12 ASN 45 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2kpuA12 ASN 45 HD22 -0.02 0.07 -0.00 -0.04 7.74 7.75 2kpuA12 VAL 46 H -0.05 0.78 -0.19 -0.55 8.24 8.23 2kpuA12 VAL 46 HA -0.11 0.09 0.33 -0.75 4.13 3.69 2kpuA12 VAL 46 HB -0.06 0.03 0.06 -0.04 2.12 2.11 2kpuA12 VAL 46 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.84 2kpuA12 VAL 46 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.84 2kpuA12 ASN 47 H -0.09 0.07 -0.21 -0.55 8.53 7.76 2kpuA12 ASN 47 HA -0.26 0.25 0.65 -0.75 4.76 4.64 2kpuA12 ASN 47 HB2 -0.03 -0.05 0.05 -0.04 2.88 2.81 2kpuA12 ASN 47 HB3 0.02 0.03 0.12 -0.04 2.79 2.91 2kpuA12 ASN 47 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 2kpuA12 ASN 47 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2kpuA12 GLU 48 H -0.18 0.20 -0.61 -0.55 8.60 7.46 2kpuA12 GLU 48 HA -0.00 0.18 0.84 -0.75 4.29 4.56 2kpuA12 GLU 48 HB2 -0.03 -0.11 -0.01 -0.04 2.09 1.89 2kpuA12 GLU 48 HB3 -0.06 0.11 0.05 -0.04 1.99 2.05 2kpuA12 GLU 48 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 2kpuA12 GLU 48 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 2kpuA12 LEU 49 H -0.29 0.11 -0.07 -0.55 8.37 7.57 2kpuA12 LEU 49 HA -0.08 0.05 0.70 -0.75 4.35 4.27 2kpuA12 LEU 49 HB2 -0.16 0.02 0.10 -0.04 1.64 1.56 2kpuA12 LEU 49 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.58 2kpuA12 LEU 49 HG -0.09 0.18 0.00 -0.04 1.64 1.69 2kpuA12 LEU 49 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 2kpuA12 LEU 49 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2kpuA12 PHE 50 H 0.12 0.14 0.22 -0.55 8.34 8.27 2kpuA12 PHE 50 HA 0.04 0.13 0.77 -0.75 4.62 4.79 2kpuA12 PHE 50 HB2 0.07 -0.05 -0.11 -0.04 3.15 3.02 2kpuA12 PHE 50 HB3 0.06 0.17 0.11 -0.04 3.06 3.36 2kpuA12 PHE 50 HD2 0.02 -0.14 -0.04 -0.04 7.28 7.07 2kpuA12 PHE 50 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 2kpuA12 PHE 50 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2kpuA12 ALA 51 H 0.26 0.58 0.23 -0.55 8.40 8.92 2kpuA12 ALA 51 HA 0.04 0.28 1.08 -0.75 4.34 4.99 2kpuA12 ALA 51 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 2kpuA12 TYR 52 H -0.31 0.85 0.36 -0.55 8.29 8.64 2kpuA12 TYR 52 HA 0.00 0.27 1.07 -0.75 4.56 5.15 2kpuA12 TYR 52 HB2 -0.00 -0.07 0.00 -0.04 3.06 2.95 2kpuA12 TYR 52 HB3 0.03 0.01 -0.10 -0.04 2.98 2.88 2kpuA12 TYR 52 HD2 0.03 -0.03 -0.18 -0.04 7.15 6.93 2kpuA12 TYR 52 HE2 0.02 -0.02 -0.21 -0.04 6.85 6.60 2kpuA12 VAL 53 H 0.07 0.52 0.39 -0.55 8.24 8.67 2kpuA12 VAL 53 HA -0.03 0.26 1.05 -0.75 4.13 4.65 2kpuA12 VAL 53 HB -0.08 -0.00 -0.05 -0.04 2.12 1.94 2kpuA12 VAL 53 HG13 -0.02 0.08 -0.16 -0.04 0.97 0.84 2kpuA12 VAL 53 HG23 -0.05 0.04 0.01 -0.04 0.95 0.90 2kpuA12 ASP 54 H 0.01 0.27 0.12 -0.55 8.40 8.25 2kpuA12 ASP 54 HA 0.01 0.02 0.97 -0.75 4.63 4.88 2kpuA12 ASP 54 HB2 0.05 0.01 0.20 -0.04 2.71 2.93 2kpuA12 ASP 54 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 2kpuA12 LEU 55 H -0.08 0.41 0.02 -0.55 8.37 8.17 2kpuA12 LEU 55 HA -0.24 0.09 0.76 -0.75 4.35 4.20 2kpuA12 LEU 55 HB2 -0.14 0.13 0.29 -0.04 1.64 1.88 2kpuA12 LEU 55 HB3 -0.24 0.05 0.04 -0.04 1.64 1.45 2kpuA12 LEU 55 HG -0.19 -0.03 -0.22 -0.04 1.64 1.15 2kpuA12 LEU 55 HD13 -0.18 -0.00 -0.08 -0.04 0.93 0.63 2kpuA12 LEU 55 HD23 -0.70 0.01 -0.18 -0.04 0.89 -0.02 2kpuA12 SER 56 H -0.02 0.31 0.13 -0.55 8.46 8.34 2kpuA12 SER 56 HA -0.01 0.11 0.45 -0.75 4.49 4.28 2kpuA12 SER 56 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 2kpuA12 SER 56 HB3 0.01 -0.00 0.07 -0.04 3.93 3.96 2kpuA12 GLY 57 H -0.04 0.07 -0.62 -0.55 8.43 7.29 2kpuA12 GLY 57 HA2 -0.01 0.09 0.43 -0.51 4.01 4.00 2kpuA12 GLY 57 HA3 -0.00 0.04 0.24 -0.51 4.01 3.77 2kpuA12 SER 58 H -0.02 0.18 -0.02 -0.55 8.46 8.06 2kpuA12 SER 58 HA -0.10 0.11 0.61 -0.75 4.49 4.36 2kpuA12 SER 58 HB2 -0.02 -0.00 0.14 -0.04 3.95 4.03 2kpuA12 SER 58 HB3 -0.19 0.02 0.01 -0.04 3.93 3.73 2kpuA12 GLU 59 H -0.06 0.41 -0.05 -0.55 8.60 8.35 2kpuA12 GLU 59 HA -0.07 0.15 0.58 -0.75 4.29 4.19 2kpuA12 GLU 59 HB2 -0.56 -0.01 0.07 -0.04 2.09 1.55 2kpuA12 GLU 59 HB3 -0.64 0.04 -0.07 -0.04 1.99 1.28 2kpuA12 GLU 59 HG2 -0.10 -0.00 -0.20 -0.04 2.34 2.00 2kpuA12 GLU 59 HG3 -0.06 0.08 -0.22 -0.04 2.34 2.10 2kpuA12 PRO 60 HA 0.02 0.17 0.22 -0.51 4.44 4.34 2kpuA12 PRO 60 HB2 0.10 -0.02 0.04 -0.04 2.28 2.36 2kpuA12 PRO 60 HB3 0.05 -0.05 0.05 -0.04 2.02 2.03 2kpuA12 PRO 60 HG2 0.17 -0.01 0.07 -0.04 2.03 2.22 2kpuA12 PRO 60 HG3 -0.02 0.05 -0.02 -0.04 2.03 1.99 2kpuA12 PRO 60 HD2 0.09 0.04 0.18 -0.04 3.68 3.94 2kpuA12 PRO 60 HD3 0.03 0.41 0.40 -0.04 3.65 4.45 2kpuA12 GLY 61 H 0.10 0.64 0.43 -0.55 8.43 9.05 2kpuA12 GLY 61 HA2 0.03 -0.04 0.39 -0.51 4.01 3.88 2kpuA12 GLY 61 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 2kpuA12 GLU 62 H -0.09 0.11 0.13 -0.55 8.60 8.20 2kpuA12 GLU 62 HA 0.01 0.19 0.51 -0.75 4.29 4.25 2kpuA12 GLU 62 HB2 -0.09 -0.01 0.16 -0.04 2.09 2.11 2kpuA12 GLU 62 HB3 -0.04 0.03 -0.07 -0.04 1.99 1.87 2kpuA12 GLU 62 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.22 2kpuA12 GLU 62 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.30 2kpuA12 HIS 63 H 0.12 0.80 0.45 -0.55 8.41 9.23 2kpuA12 HIS 63 HA -0.13 0.15 0.93 -0.75 4.63 4.83 2kpuA12 HIS 63 HB2 -0.02 0.06 0.06 -0.04 3.26 3.33 2kpuA12 HIS 63 HB3 -0.54 -0.03 0.00 -0.04 3.20 2.59 2kpuA12 HIS 63 HD2 -0.10 -0.05 -0.03 -0.04 6.97 6.74 2kpuA12 HIS 63 HE1 0.02 0.37 -0.58 -0.04 7.75 7.52 2kpuA12 ASP 64 H -0.18 0.15 0.15 -0.55 8.40 7.97 2kpuA12 ASP 64 HA -0.09 0.14 0.67 -0.75 4.63 4.59 2kpuA12 ASP 64 HB2 -0.08 -0.01 0.06 -0.04 2.71 2.64 2kpuA12 ASP 64 HB3 -0.12 -0.01 0.17 -0.04 2.70 2.70 2kpuA12 TYR 65 H 0.04 0.76 0.44 -0.55 8.29 8.98 2kpuA12 TYR 65 HA 0.00 0.17 1.00 -0.75 4.56 4.98 2kpuA12 TYR 65 HB2 0.00 0.02 0.01 -0.04 3.06 3.06 2kpuA12 TYR 65 HB3 -0.00 -0.01 0.04 -0.04 2.98 2.97 2kpuA12 TYR 65 HD2 0.01 -0.02 0.01 -0.04 7.15 7.11 2kpuA12 TYR 65 HE2 0.00 0.02 0.00 -0.04 6.85 6.84 2kpuA12 GLU 66 H 0.16 0.12 0.20 -0.55 8.60 8.53 2kpuA12 GLU 66 HA 0.02 0.14 0.62 -0.75 4.29 4.32 2kpuA12 GLU 66 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 2kpuA12 GLU 66 HB3 -0.01 0.11 0.02 -0.04 1.99 2.07 2kpuA12 GLU 66 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2kpuA12 GLU 66 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 2kpuA12 VAL 67 H -0.02 0.74 0.31 -0.55 8.24 8.72 2kpuA12 VAL 67 HA -0.07 0.11 0.79 -0.75 4.13 4.21 2kpuA12 VAL 67 HB -0.03 0.07 0.04 -0.04 2.12 2.16 2kpuA12 VAL 67 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 2kpuA12 VAL 67 HG23 -0.00 -0.02 -0.40 -0.04 0.95 0.49 2kpuA12 LYS 68 H -0.27 0.50 0.17 -0.55 8.42 8.27 2kpuA12 LYS 68 HA -0.20 0.15 0.95 -0.75 4.32 4.45 2kpuA12 LYS 68 HB2 -1.15 0.08 0.17 -0.04 1.87 0.93 2kpuA12 LYS 68 HB3 -0.51 0.02 -0.00 -0.04 1.79 1.25 2kpuA12 LYS 68 HG2 -0.12 0.03 -0.09 -0.04 1.46 1.23 2kpuA12 LYS 68 HG3 -0.17 -0.01 -0.21 -0.04 1.46 1.03 2kpuA12 LYS 68 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 2kpuA12 LYS 68 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2kpuA12 LYS 68 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2kpuA12 LYS 68 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 2kpuA12 VAL 69 H -0.12 0.18 0.13 -0.55 8.24 7.88 2kpuA12 VAL 69 HA -0.01 0.22 0.98 -0.75 4.13 4.57 2kpuA12 VAL 69 HB -0.01 -0.04 -0.02 -0.04 2.12 2.01 2kpuA12 VAL 69 HG13 0.02 0.06 -0.22 -0.04 0.97 0.78 2kpuA12 VAL 69 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.67 2kpuA12 GLU 70 H 0.18 0.67 0.30 -0.55 8.60 9.21 2kpuA12 GLU 70 HA 0.23 0.05 0.49 -0.75 4.29 4.31 2kpuA12 GLU 70 HB2 0.07 -0.12 0.21 -0.04 2.09 2.21 2kpuA12 GLU 70 HB3 0.06 0.08 -0.00 -0.04 1.99 2.08 2kpuA12 GLU 70 HG2 0.32 0.11 0.15 -0.04 2.34 2.88 2kpuA12 GLU 70 HG3 0.12 -0.06 0.19 -0.04 2.34 2.55 2kpuA12 PRO 71 HA 0.02 0.00 0.38 -0.51 4.44 4.33 2kpuA12 PRO 71 HB2 0.02 -0.02 0.07 -0.04 2.28 2.32 2kpuA12 PRO 71 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2kpuA12 PRO 71 HG2 0.05 -0.01 0.09 -0.04 2.03 2.11 2kpuA12 PRO 71 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 2kpuA12 PRO 71 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 2kpuA12 PRO 71 HD3 0.14 0.22 0.28 -0.04 3.65 4.24 2kpuA12 ILE 72 H 0.01 0.08 0.15 -0.55 8.25 7.94 2kpuA12 ILE 72 HA -0.01 0.10 0.46 -0.75 4.18 3.98 2kpuA12 ILE 72 HB -0.01 0.05 0.03 -0.04 1.89 1.92 2kpuA12 ILE 72 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 2kpuA12 ILE 72 HG13 -0.00 0.07 0.03 -0.04 1.21 1.26 2kpuA12 ILE 72 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2kpuA12 ILE 72 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.66 2kpuA12 PRO 73 HA 0.00 0.06 0.52 -0.51 4.44 4.51 2kpuA12 PRO 73 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 2kpuA12 PRO 73 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2kpuA12 PRO 73 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.03 2kpuA12 PRO 73 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 2kpuA12 PRO 73 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2kpuA12 PRO 73 HD3 -0.00 0.36 0.25 -0.04 3.65 4.22 2kpuA12 ASN 74 H 0.00 0.15 0.09 -0.55 8.53 8.23 2kpuA12 ASN 74 HA 0.01 -0.01 0.37 -0.75 4.76 4.37 2kpuA12 ASN 74 HB2 0.01 -0.06 -0.13 -0.04 2.88 2.66 2kpuA12 ASN 74 HB3 0.01 0.25 0.10 -0.04 2.79 3.10 2kpuA12 ASN 74 HD21 0.02 0.06 -0.21 -0.04 7.03 6.86 2kpuA12 ASN 74 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 2kpuA12 ILE 75 H -0.00 0.55 -0.76 -0.55 8.25 7.50 2kpuA12 ILE 75 HA 0.00 0.16 0.67 -0.75 4.18 4.25 2kpuA12 ILE 75 HB -0.01 -0.02 -0.11 -0.04 1.89 1.71 2kpuA12 ILE 75 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 2kpuA12 ILE 75 HG13 -0.01 -0.06 -0.20 -0.04 1.21 0.90 2kpuA12 ILE 75 HG23 -0.02 0.05 -0.27 -0.04 0.93 0.65 2kpuA12 ILE 75 HD13 0.01 0.06 -0.32 -0.04 0.88 0.60 2kpuA12 LYS 76 H -0.01 0.39 0.28 -0.55 8.42 8.53 2kpuA12 LYS 76 HA -0.00 0.13 0.69 -0.75 4.32 4.38 2kpuA12 LYS 76 HB2 -0.00 0.03 0.09 -0.04 1.87 1.94 2kpuA12 LYS 76 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.81 2kpuA12 LYS 76 HG2 -0.01 0.14 -0.31 -0.04 1.46 1.25 2kpuA12 LYS 76 HG3 -0.00 0.00 0.03 -0.04 1.46 1.44 2kpuA12 LYS 76 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2kpuA12 LYS 76 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.47 2kpuA12 LYS 76 HE2 -0.01 0.12 -0.08 -0.04 2.99 2.98 2kpuA12 LYS 76 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kpuA12 ILE 77 H -0.01 0.17 0.17 -0.55 8.25 8.04 2kpuA12 ILE 77 HA -0.01 0.15 0.84 -0.75 4.18 4.40 2kpuA12 ILE 77 HB -0.01 0.02 -0.02 -0.04 1.89 1.84 2kpuA12 ILE 77 HG12 -0.01 -0.01 -0.39 -0.04 1.49 1.04 2kpuA12 ILE 77 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.05 2kpuA12 ILE 77 HG23 -0.00 0.01 0.01 -0.04 0.93 0.91 2kpuA12 ILE 77 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 2kpuA12 VAL 78 H -0.01 0.63 0.32 -0.55 8.24 8.63 2kpuA12 VAL 78 HA -0.01 0.15 0.88 -0.75 4.13 4.40 2kpuA12 VAL 78 HB -0.02 0.03 0.09 -0.04 2.12 2.18 2kpuA12 VAL 78 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2kpuA12 VAL 78 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 2kpuA12 GLU 79 H -0.01 0.34 0.29 -0.55 8.60 8.68 2kpuA12 GLU 79 HA -0.01 0.20 0.93 -0.75 4.29 4.66 2kpuA12 GLU 79 HB2 -0.01 0.05 -0.09 -0.04 2.09 2.00 2kpuA12 GLU 79 HB3 -0.01 -0.11 0.17 -0.04 1.99 1.99 2kpuA12 GLU 79 HG2 -0.01 0.01 -0.46 -0.04 2.34 1.84 2kpuA12 GLU 79 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.25 2kpuA12 ILE 80 H -0.01 0.20 0.12 -0.55 8.25 8.01 2kpuA12 ILE 80 HA -0.01 0.20 0.93 -0.75 4.18 4.54 2kpuA12 ILE 80 HB -0.02 -0.06 0.12 -0.04 1.89 1.90 2kpuA12 ILE 80 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 2kpuA12 ILE 80 HG13 -0.01 -0.06 -0.15 -0.04 1.21 0.95 2kpuA12 ILE 80 HG23 -0.02 0.07 -0.24 -0.04 0.93 0.70 2kpuA12 ILE 80 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 2kpuA12 SER 81 H -0.01 0.73 0.18 -0.55 8.46 8.82 2kpuA12 SER 81 HA -0.01 0.01 0.97 -0.75 4.49 4.71 2kpuA12 SER 81 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2kpuA12 SER 81 HB3 -0.01 -0.04 -0.12 -0.04 3.93 3.72 2kpuA12 PRO 82 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2kpuA12 PRO 82 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 2kpuA12 PRO 82 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2kpuA12 PRO 82 HG2 0.00 0.00 -0.17 -0.04 2.03 1.83 2kpuA12 PRO 82 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 2kpuA12 PRO 82 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2kpuA12 PRO 82 HD3 0.00 0.16 0.23 -0.04 3.65 4.00 2kpuA12 ARG 83 H -0.01 0.11 0.18 -0.55 8.46 8.19 2kpuA12 ARG 83 HA -0.02 0.19 0.68 -0.75 4.34 4.44 2kpuA12 ARG 83 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 2kpuA12 ARG 83 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 2kpuA12 ARG 83 HG2 -0.01 -0.04 0.12 -0.04 1.67 1.69 2kpuA12 ARG 83 HG3 -0.01 0.33 0.18 -0.04 1.67 2.13 2kpuA12 ARG 83 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.22 2kpuA12 ARG 83 HD3 -0.01 -0.02 0.10 -0.04 3.22 3.25 2kpuA12 VAL 84 H -0.00 0.06 0.02 -0.55 8.24 7.77 2kpuA12 VAL 84 HA 0.01 0.17 0.97 -0.75 4.13 4.52 2kpuA12 VAL 84 HB -0.00 -0.06 0.03 -0.04 2.12 2.05 2kpuA12 VAL 84 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.78 2kpuA12 VAL 84 HG23 -0.00 -0.02 -0.21 -0.04 0.95 0.67 2kpuA12 VAL 85 H 0.04 0.71 0.24 -0.55 8.24 8.68 2kpuA12 VAL 85 HA 0.02 0.16 0.92 -0.75 4.13 4.48 2kpuA12 VAL 85 HB 0.04 0.02 -0.11 -0.04 2.12 2.03 2kpuA12 VAL 85 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2kpuA12 VAL 85 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.73 2kpuA12 THR 86 H 0.02 0.18 0.09 -0.55 8.28 8.03 2kpuA12 THR 86 HA 0.03 0.28 0.98 -0.75 4.39 4.93 2kpuA12 THR 86 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 2kpuA12 THR 86 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 2kpuA12 LEU 87 H 0.17 0.64 0.29 -0.55 8.37 8.93 2kpuA12 LEU 87 HA 0.08 0.11 0.76 -0.75 4.35 4.55 2kpuA12 LEU 87 HB2 0.37 0.04 0.05 -0.04 1.64 2.05 2kpuA12 LEU 87 HB3 0.08 -0.01 -0.08 -0.04 1.64 1.59 2kpuA12 LEU 87 HG 0.17 0.01 -0.26 -0.04 1.64 1.52 2kpuA12 LEU 87 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.69 2kpuA12 LEU 87 HD23 0.04 0.03 -0.22 -0.04 0.89 0.69 2kpuA12 GLN 88 H 0.05 0.10 0.18 -0.55 8.47 8.26 2kpuA12 GLN 88 HA 0.07 0.26 0.68 -0.75 4.36 4.62 2kpuA12 GLN 88 HB2 0.02 -0.17 0.20 -0.04 2.15 2.16 2kpuA12 GLN 88 HB3 0.03 0.05 -0.03 -0.04 2.02 2.03 2kpuA12 GLN 88 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 2kpuA12 GLN 88 HG3 0.03 0.03 -0.08 -0.04 2.39 2.33 2kpuA12 GLN 88 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2kpuA12 GLN 88 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2kpuA12 LEU 89 H 0.12 0.62 0.24 -0.55 8.37 8.81 2kpuA12 LEU 89 HA 0.00 0.19 0.93 -0.75 4.35 4.71 2kpuA12 LEU 89 HB2 0.07 0.43 0.04 -0.04 1.64 2.14 2kpuA12 LEU 89 HB3 -0.06 -0.02 -0.17 -0.04 1.64 1.34 2kpuA12 LEU 89 HG 0.11 -0.01 -0.20 -0.04 1.64 1.50 2kpuA12 LEU 89 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.79 2kpuA12 LEU 89 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 2kpuA12 GLU 90 H -0.04 0.67 0.33 -0.55 8.60 9.01 2kpuA12 GLU 90 HA -0.03 0.12 0.65 -0.75 4.29 4.27 2kpuA12 GLU 90 HB2 0.02 -0.01 -0.14 -0.04 2.09 1.91 2kpuA12 GLU 90 HB3 0.02 0.04 -0.08 -0.04 1.99 1.92 2kpuA12 GLU 90 HG2 0.07 -0.12 0.14 -0.04 2.34 2.39 2kpuA12 GLU 90 HG3 0.06 0.01 0.11 -0.04 2.34 2.48 2kpuA12 HIS 91 H 0.05 0.14 0.12 -0.55 8.41 8.18 2kpuA12 HIS 91 HA -0.05 0.33 1.11 -0.75 4.63 5.26 2kpuA12 HIS 91 HB2 -0.19 -0.08 0.15 -0.04 3.26 3.10 2kpuA12 HIS 91 HB3 -0.23 0.07 -0.02 -0.04 3.20 2.98 2kpuA12 HIS 91 HD2 -0.01 -0.06 -0.00 -0.04 6.97 6.85 2kpuA12 HIS 91 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 2kpuA12 HIS 92 H 0.07 0.42 -0.15 -0.55 8.41 8.20 2kpuA12 HIS 92 HA -0.02 0.04 0.43 -0.75 4.63 4.33 2kpuA12 HIS 92 HB2 -0.03 -0.01 -0.22 -0.04 3.26 2.96 2kpuA12 HIS 92 HB3 -0.02 -0.11 -0.06 -0.04 3.20 2.97 2kpuA12 HIS 92 HD2 -0.00 -0.11 -0.31 -0.04 6.97 6.51 2kpuA12 HIS 92 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 2kpuA12 HIS 93 H -0.18 0.19 0.15 -0.55 8.41 8.03 2kpuA12 HIS 93 HA -0.08 0.08 0.56 -0.75 4.63 4.44 2kpuA12 HIS 93 HB2 -0.18 0.17 -0.15 -0.04 3.26 3.05 2kpuA12 HIS 93 HB3 -0.19 -0.03 0.01 -0.04 3.20 2.95 2kpuA12 HIS 93 HD2 -0.11 0.03 0.10 -0.04 6.97 6.95 2kpuA12 HIS 93 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.68 2kpuA12 HIS 94 H 0.03 0.13 0.15 -0.55 8.41 8.18 2kpuA12 HIS 94 HA 0.04 0.14 0.51 -0.75 4.63 4.57 2kpuA12 HIS 94 HB2 0.02 0.02 0.11 -0.04 3.26 3.37 2kpuA12 HIS 94 HB3 0.01 -0.02 0.05 -0.04 3.20 3.20 2kpuA12 HIS 94 HD2 0.14 -0.01 -0.09 -0.04 6.97 6.96 2kpuA12 HIS 94 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 2kpuA12 HIS 95 H -0.19 0.07 -0.13 -0.55 8.41 7.61 2kpuA12 HIS 95 HA 0.03 0.15 0.51 -0.75 4.63 4.57 2kpuA12 HIS 95 HB2 0.06 0.01 0.00 -0.04 3.26 3.29 2kpuA12 HIS 95 HB3 0.10 0.09 -0.02 -0.04 3.20 3.32 2kpuA12 HIS 95 HD2 0.04 0.00 -0.04 -0.04 6.97 6.92 2kpuA12 HIS 95 HE1 0.04 0.02 -0.00 -0.04 7.75 7.77 2kpuA12 HIS 96 H 0.10 0.18 -0.07 -0.55 8.41 8.08 2kpuA12 HIS 96 HA -0.03 0.07 0.16 -0.75 4.63 4.07 2kpuA12 HIS 96 HB2 0.02 -0.02 -0.14 -0.04 3.26 3.07 2kpuA12 HIS 96 HB3 -0.04 0.21 0.03 -0.04 3.20 3.35 2kpuA12 HIS 96 HD2 -0.17 0.02 0.04 -0.04 6.97 6.82 2kpuA12 HIS 96 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.69