============================================================================= 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. HIS 2 0.900 8.407 -0.190 3.883 -99.200 -91.000 TYR 8 0.840 -5.252 -9.621 -1.939 -99.200 -91.000 HIS 19 0.900 -7.191 4.290 -4.981 -99.200 -91.000 HIS 22 0.900 -7.005 -3.507 -6.312 -99.200 -91.000 TYR 37 0.840 6.463 -6.446 -6.275 -99.200 -91.000 TRP 41 1.040 -3.839 -10.944 -13.256 -99.200 -91.000 TRP6 41 1.020 -2.675 -9.025 -12.536 -99.200 -91.000 HIS 46 0.900 -5.587 -15.879 -17.072 -99.200 -91.000 TYR 51 0.840 8.244 -6.046 -14.805 -99.200 -91.000 HIS 64 0.900 -9.300 -10.637 -3.135 -99.200 -91.000 HIS 77 0.900 -5.849 -3.114 -21.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA12 MET 1 H -0.06 0.00 0.15 -0.55 8.47 8.00 2a7yA12 MET 1 HA -0.04 -0.07 0.23 -0.75 4.52 3.89 2a7yA12 MET 1 HB2 0.01 0.24 0.17 -0.04 2.15 2.54 2a7yA12 MET 1 HB3 0.01 0.07 0.14 -0.04 2.03 2.20 2a7yA12 MET 1 HG2 0.11 -0.05 -0.13 -0.04 2.63 2.52 2a7yA12 MET 1 HG3 0.08 -0.05 -0.26 -0.04 2.56 2.28 2a7yA12 MET 1 HE3 -0.08 -0.00 -0.26 -0.04 2.10 1.71 2a7yA12 HIS 2 H 0.04 0.11 0.01 -0.55 8.41 8.03 2a7yA12 HIS 2 HA 0.04 0.42 0.74 -0.75 4.63 5.08 2a7yA12 HIS 2 HB2 0.02 -0.09 0.12 -0.04 3.26 3.27 2a7yA12 HIS 2 HB3 0.02 -0.01 0.02 -0.04 3.20 3.19 2a7yA12 HIS 2 HD2 0.02 0.08 0.16 -0.04 6.97 7.18 2a7yA12 HIS 2 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 2a7yA12 ALA 3 H 0.13 0.47 0.11 -0.55 8.40 8.56 2a7yA12 ALA 3 HA 0.05 0.14 0.88 -0.75 4.34 4.66 2a7yA12 ALA 3 HB3 0.03 -0.00 -0.17 -0.04 1.41 1.23 2a7yA12 LYS 4 H 0.01 0.16 0.11 -0.55 8.42 8.15 2a7yA12 LYS 4 HA 0.02 0.22 0.74 -0.75 4.32 4.54 2a7yA12 LYS 4 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.68 2a7yA12 LYS 4 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2a7yA12 LYS 4 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 2a7yA12 LYS 4 HG3 0.02 -0.05 -0.62 -0.04 1.46 0.78 2a7yA12 LYS 4 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2a7yA12 LYS 4 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.50 2a7yA12 LYS 4 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 2a7yA12 LYS 4 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2a7yA12 VAL 5 H -0.01 0.17 0.11 -0.55 8.24 7.96 2a7yA12 VAL 5 HA -0.06 0.26 0.85 -0.75 4.13 4.42 2a7yA12 VAL 5 HB -0.03 -0.05 -0.15 -0.04 2.12 1.86 2a7yA12 VAL 5 HG13 -0.02 0.00 0.07 -0.04 0.97 0.98 2a7yA12 VAL 5 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2a7yA12 GLY 6 H -0.13 0.73 0.38 -0.55 8.43 8.86 2a7yA12 GLY 6 HA2 -0.14 -0.01 0.35 -0.51 4.01 3.69 2a7yA12 GLY 6 HA3 -0.07 0.17 0.90 -0.51 4.01 4.50 2a7yA12 ASP 7 H -0.18 0.19 0.18 -0.55 8.40 8.04 2a7yA12 ASP 7 HA -0.01 0.12 0.78 -0.75 4.63 4.77 2a7yA12 ASP 7 HB2 -0.04 0.13 -0.12 -0.04 2.71 2.64 2a7yA12 ASP 7 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 2a7yA12 TYR 8 H 0.12 0.42 0.36 -0.55 8.29 8.64 2a7yA12 TYR 8 HA -0.05 0.10 1.05 -0.75 4.56 4.91 2a7yA12 TYR 8 HB2 -0.00 -0.02 -0.29 -0.04 3.06 2.71 2a7yA12 TYR 8 HB3 0.01 0.09 0.09 -0.04 2.98 3.12 2a7yA12 TYR 8 HD2 0.05 0.12 -0.25 -0.04 7.15 7.02 2a7yA12 TYR 8 HE2 -0.17 -0.07 -0.18 -0.04 6.85 6.39 2a7yA12 LEU 9 H 0.10 0.46 0.30 -0.55 8.37 8.68 2a7yA12 LEU 9 HA -0.06 0.35 1.10 -0.75 4.35 4.98 2a7yA12 LEU 9 HB2 -0.16 -0.05 -0.29 -0.04 1.64 1.10 2a7yA12 LEU 9 HB3 -0.07 -0.12 -0.10 -0.04 1.64 1.32 2a7yA12 LEU 9 HG -0.18 0.13 -0.02 -0.04 1.64 1.52 2a7yA12 LEU 9 HD13 -0.57 -0.02 -0.20 -0.04 0.93 0.09 2a7yA12 LEU 9 HD23 -0.05 0.01 -0.28 -0.04 0.89 0.53 2a7yA12 VAL 10 H -0.07 0.69 0.34 -0.55 8.24 8.65 2a7yA12 VAL 10 HA -0.09 0.98 0.96 -0.75 4.13 5.22 2a7yA12 VAL 10 HB -0.07 -0.16 -0.18 -0.04 2.12 1.67 2a7yA12 VAL 10 HG13 0.09 0.03 -0.24 -0.04 0.97 0.82 2a7yA12 VAL 10 HG23 -0.52 -0.00 -0.23 -0.04 0.95 0.16 2a7yA12 VAL 11 H 0.05 1.09 0.23 -0.55 8.24 9.05 2a7yA12 VAL 11 HA 0.03 -0.03 0.66 -0.75 4.13 4.04 2a7yA12 VAL 11 HB 0.05 0.07 -0.18 -0.04 2.12 2.03 2a7yA12 VAL 11 HG13 0.05 0.07 -0.20 -0.04 0.97 0.85 2a7yA12 VAL 11 HG23 0.04 -0.08 -0.08 -0.04 0.95 0.79 2a7yA12 LYS 12 H 0.03 0.01 0.07 -0.55 8.42 7.97 2a7yA12 LYS 12 HA 0.00 -0.09 0.46 -0.75 4.32 3.94 2a7yA12 LYS 12 HB2 0.01 0.04 -0.19 -0.04 1.87 1.69 2a7yA12 LYS 12 HB3 0.00 0.10 0.29 -0.04 1.79 2.14 2a7yA12 LYS 12 HG2 -0.01 0.08 0.05 -0.04 1.46 1.53 2a7yA12 LYS 12 HG3 -0.03 -0.10 0.02 -0.04 1.46 1.31 2a7yA12 LYS 12 HD2 -0.01 -0.13 0.11 -0.04 1.69 1.62 2a7yA12 LYS 12 HD3 0.00 0.08 0.04 -0.04 1.68 1.75 2a7yA12 LYS 12 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 2a7yA12 LYS 12 HE3 -0.02 -0.11 0.02 -0.04 2.99 2.84 2a7yA12 GLY 13 H 0.00 0.01 0.16 -0.55 8.43 8.05 2a7yA12 GLY 13 HA2 -0.22 0.48 0.71 -0.51 4.01 4.47 2a7yA12 GLY 13 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 2a7yA12 THR 14 H -0.02 -0.08 0.17 -0.55 8.28 7.79 2a7yA12 THR 14 HA 0.00 0.23 0.57 -0.75 4.39 4.43 2a7yA12 THR 14 HB -0.00 0.11 0.01 -0.04 4.32 4.39 2a7yA12 THR 14 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2a7yA12 THR 15 H -0.03 -0.18 0.06 -0.55 8.28 7.58 2a7yA12 THR 15 HA -0.02 0.30 0.76 -0.75 4.39 4.67 2a7yA12 THR 15 HB -0.01 0.05 -0.08 -0.04 4.32 4.23 2a7yA12 THR 15 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2a7yA12 THR 16 H -0.07 -0.21 -0.06 -0.55 8.28 7.39 2a7yA12 THR 16 HA -0.07 0.23 0.80 -0.75 4.39 4.60 2a7yA12 THR 16 HB -0.08 0.05 0.12 -0.04 4.32 4.36 2a7yA12 THR 16 HG23 -0.05 -0.04 0.01 -0.04 1.22 1.10 2a7yA12 GLU 17 H -0.09 0.29 0.09 -0.55 8.60 8.34 2a7yA12 GLU 17 HA -0.37 0.16 0.46 -0.75 4.29 3.79 2a7yA12 GLU 17 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 2a7yA12 GLU 17 HB3 0.02 0.04 0.13 -0.04 1.99 2.13 2a7yA12 GLU 17 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2a7yA12 GLU 17 HG3 -0.05 0.02 -0.17 -0.04 2.34 2.10 2a7yA12 ARG 18 H -0.12 -0.08 -0.69 -0.55 8.46 7.02 2a7yA12 ARG 18 HA 0.01 0.12 0.53 -0.75 4.34 4.25 2a7yA12 ARG 18 HB2 -0.04 -0.09 0.03 -0.04 1.90 1.75 2a7yA12 ARG 18 HB3 0.00 0.04 -0.16 -0.04 1.80 1.63 2a7yA12 ARG 18 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.59 2a7yA12 ARG 18 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.66 2a7yA12 ARG 18 HD2 -0.02 0.01 -0.15 -0.04 3.22 3.02 2a7yA12 ARG 18 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 2a7yA12 HIS 19 H -0.23 0.16 -0.11 -0.55 8.41 7.69 2a7yA12 HIS 19 HA 0.04 0.25 0.41 -0.75 4.63 4.57 2a7yA12 HIS 19 HB2 0.10 0.14 0.17 -0.04 3.26 3.63 2a7yA12 HIS 19 HB3 0.08 -0.06 0.07 -0.04 3.20 3.25 2a7yA12 HIS 19 HD2 0.03 0.19 -0.27 -0.04 6.97 6.88 2a7yA12 HIS 19 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2a7yA12 ASP 20 H 0.05 0.20 0.25 -0.55 8.40 8.35 2a7yA12 ASP 20 HA 0.09 0.07 0.29 -0.75 4.63 4.33 2a7yA12 ASP 20 HB2 0.04 0.02 0.05 -0.04 2.71 2.78 2a7yA12 ASP 20 HB3 0.03 -0.10 0.15 -0.04 2.70 2.74 2a7yA12 GLN 21 H 0.06 0.13 0.20 -0.55 8.47 8.32 2a7yA12 GLN 21 HA 0.13 -0.05 0.46 -0.75 4.36 4.14 2a7yA12 GLN 21 HB2 0.09 0.08 -0.03 -0.04 2.15 2.25 2a7yA12 GLN 21 HB3 0.07 -0.05 -0.02 -0.04 2.02 1.97 2a7yA12 GLN 21 HG2 0.08 -0.11 -0.18 -0.04 2.40 2.15 2a7yA12 GLN 21 HG3 0.14 0.02 -0.38 -0.04 2.39 2.13 2a7yA12 GLN 21 HE21 0.33 0.03 -0.31 -0.04 6.97 6.98 2a7yA12 GLN 21 HE22 0.24 -0.06 -0.31 -0.04 7.69 7.52 2a7yA12 HIS 22 H 0.24 0.11 -0.13 -0.55 8.41 8.08 2a7yA12 HIS 22 HA 0.16 0.58 1.13 -0.75 4.63 5.75 2a7yA12 HIS 22 HB2 0.06 -0.11 -0.29 -0.04 3.26 2.88 2a7yA12 HIS 22 HB3 0.12 -0.15 0.15 -0.04 3.20 3.27 2a7yA12 HIS 22 HD2 0.08 -0.12 -0.11 -0.04 6.97 6.77 2a7yA12 HIS 22 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2a7yA12 ALA 23 H 0.20 0.46 0.25 -0.55 8.40 8.77 2a7yA12 ALA 23 HA 0.45 0.15 0.85 -0.75 4.34 5.04 2a7yA12 ALA 23 HB3 0.09 -0.02 -0.18 -0.04 1.41 1.26 2a7yA12 GLU 24 H -0.03 0.38 0.28 -0.55 8.60 8.69 2a7yA12 GLU 24 HA -0.31 0.21 1.00 -0.75 4.29 4.43 2a7yA12 GLU 24 HB2 -0.80 -0.03 -0.08 -0.04 2.09 1.14 2a7yA12 GLU 24 HB3 -0.26 -0.03 0.13 -0.04 1.99 1.79 2a7yA12 GLU 24 HG2 -0.45 0.04 -0.28 -0.04 2.34 1.61 2a7yA12 GLU 24 HG3 -1.37 0.05 -0.18 -0.04 2.34 0.81 2a7yA12 ILE 25 H -0.25 0.78 0.37 -0.55 8.25 8.59 2a7yA12 ILE 25 HA -0.13 0.06 0.56 -0.75 4.18 3.91 2a7yA12 ILE 25 HB -0.09 0.12 0.19 -0.04 1.89 2.07 2a7yA12 ILE 25 HG12 -0.20 -0.07 -0.18 -0.04 1.49 1.00 2a7yA12 ILE 25 HG13 -0.15 0.07 -0.03 -0.04 1.21 1.06 2a7yA12 ILE 25 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 2a7yA12 ILE 25 HD13 -0.16 0.04 -0.19 -0.04 0.88 0.53 2a7yA12 ILE 26 H -0.12 0.29 0.46 -0.55 8.25 8.33 2a7yA12 ILE 26 HA -0.09 0.10 0.91 -0.75 4.18 4.35 2a7yA12 ILE 26 HB -0.07 0.02 0.13 -0.04 1.89 1.93 2a7yA12 ILE 26 HG12 -0.08 0.09 -0.12 -0.04 1.49 1.34 2a7yA12 ILE 26 HG13 -0.08 0.00 -0.05 -0.04 1.21 1.05 2a7yA12 ILE 26 HG23 -0.11 0.01 -0.06 -0.04 0.93 0.73 2a7yA12 ILE 26 HD13 -0.13 -0.00 0.06 -0.04 0.88 0.77 2a7yA12 GLU 27 H -0.06 0.25 0.33 -0.55 8.60 8.57 2a7yA12 GLU 27 HA -0.03 0.16 0.67 -0.75 4.29 4.34 2a7yA12 GLU 27 HB2 -0.05 0.05 0.12 -0.04 2.09 2.17 2a7yA12 GLU 27 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 2a7yA12 GLU 27 HG2 -0.04 0.12 0.04 -0.04 2.34 2.42 2a7yA12 GLU 27 HG3 -0.05 -0.06 -0.33 -0.04 2.34 1.86 2a7yA12 VAL 28 H -0.01 0.25 0.01 -0.55 8.24 7.94 2a7yA12 VAL 28 HA 0.11 0.12 0.74 -0.75 4.13 4.35 2a7yA12 VAL 28 HB 0.02 0.05 0.10 -0.04 2.12 2.24 2a7yA12 VAL 28 HG13 0.11 0.02 -0.19 -0.04 0.97 0.87 2a7yA12 VAL 28 HG23 0.03 -0.02 -0.44 -0.04 0.95 0.48 2a7yA12 ARG 29 H -0.15 0.23 0.15 -0.55 8.46 8.13 2a7yA12 ARG 29 HA -0.08 0.09 0.45 -0.75 4.34 4.05 2a7yA12 ARG 29 HB2 -0.15 -0.08 -0.08 -0.04 1.90 1.55 2a7yA12 ARG 29 HB3 -0.17 0.14 0.13 -0.04 1.80 1.86 2a7yA12 ARG 29 HG2 -0.06 -0.05 -0.09 -0.04 1.67 1.42 2a7yA12 ARG 29 HG3 -0.07 -0.02 -0.06 -0.04 1.67 1.48 2a7yA12 ARG 29 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2a7yA12 ARG 29 HD3 -0.06 0.05 0.07 -0.04 3.22 3.23 2a7yA12 SER 30 H -0.07 0.31 -0.77 -0.55 8.46 7.39 2a7yA12 SER 30 HA -0.06 0.11 0.55 -0.75 4.49 4.33 2a7yA12 SER 30 HB2 -0.20 0.60 -0.14 -0.04 3.95 4.16 2a7yA12 SER 30 HB3 -0.09 -0.01 -0.13 -0.04 3.93 3.67 2a7yA12 ALA 31 H -0.01 0.15 0.14 -0.55 8.40 8.13 2a7yA12 ALA 31 HA 0.01 0.22 0.76 -0.75 4.34 4.58 2a7yA12 ALA 31 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2a7yA12 ASP 32 H 0.02 -0.15 -0.08 -0.55 8.40 7.65 2a7yA12 ASP 32 HA 0.12 0.26 0.97 -0.75 4.63 5.22 2a7yA12 ASP 32 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 2a7yA12 ASP 32 HB3 0.01 -0.16 0.13 -0.04 2.70 2.65 2a7yA12 GLY 33 H 0.02 -0.07 0.06 -0.55 8.43 7.89 2a7yA12 GLY 33 HA2 0.18 0.02 0.16 -0.51 4.01 3.86 2a7yA12 GLY 33 HA3 0.06 0.20 0.26 -0.51 4.01 4.03 2a7yA12 SER 34 H -0.04 0.01 0.12 -0.55 8.46 8.00 2a7yA12 SER 34 HA 0.03 0.25 0.93 -0.75 4.49 4.95 2a7yA12 SER 34 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.94 2a7yA12 SER 34 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 2a7yA12 PRO 35 HA -0.22 0.01 0.37 -0.51 4.44 4.08 2a7yA12 PRO 35 HB2 0.18 0.05 -0.02 -0.04 2.28 2.44 2a7yA12 PRO 35 HB3 0.36 -0.04 0.13 -0.04 2.02 2.43 2a7yA12 PRO 35 HG2 0.11 0.04 0.06 -0.04 2.03 2.20 2a7yA12 PRO 35 HG3 0.21 -0.02 0.04 -0.04 2.03 2.21 2a7yA12 PRO 35 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 2a7yA12 PRO 35 HD3 0.08 0.19 0.20 -0.04 3.65 4.09 2a7yA12 PRO 36 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2a7yA12 PRO 36 HB2 -0.22 0.08 0.12 -0.04 2.28 2.22 2a7yA12 PRO 36 HB3 0.09 0.01 0.07 -0.04 2.02 2.14 2a7yA12 PRO 36 HG2 -0.08 -0.01 -0.04 -0.04 2.03 1.86 2a7yA12 PRO 36 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2a7yA12 PRO 36 HD2 -0.09 0.14 0.19 -0.04 3.68 3.89 2a7yA12 PRO 36 HD3 0.02 0.09 0.33 -0.04 3.65 4.06 2a7yA12 TYR 37 H -0.13 0.49 0.29 -0.55 8.29 8.38 2a7yA12 TYR 37 HA -0.08 0.04 0.72 -0.75 4.56 4.49 2a7yA12 TYR 37 HB2 -0.11 -0.02 -0.11 -0.04 3.06 2.78 2a7yA12 TYR 37 HB3 -0.10 0.00 -0.00 -0.04 2.98 2.84 2a7yA12 TYR 37 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.94 2a7yA12 TYR 37 HE2 0.01 -0.01 -0.29 -0.04 6.85 6.52 2a7yA12 VAL 38 H 0.04 0.50 0.18 -0.55 8.24 8.41 2a7yA12 VAL 38 HA -0.12 0.14 1.06 -0.75 4.13 4.46 2a7yA12 VAL 38 HB -0.06 -0.09 0.07 -0.04 2.12 2.00 2a7yA12 VAL 38 HG13 -0.09 0.04 -0.07 -0.04 0.97 0.81 2a7yA12 VAL 38 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 2a7yA12 VAL 39 H -0.22 0.75 0.32 -0.55 8.24 8.53 2a7yA12 VAL 39 HA -0.19 0.12 0.85 -0.75 4.13 4.16 2a7yA12 VAL 39 HB -0.24 -0.05 -0.30 -0.04 2.12 1.49 2a7yA12 VAL 39 HG13 -0.74 -0.01 -0.34 -0.04 0.97 -0.16 2a7yA12 VAL 39 HG23 -0.18 0.03 -0.36 -0.04 0.95 0.40 2a7yA12 ARG 40 H -0.26 0.46 0.34 -0.55 8.46 8.45 2a7yA12 ARG 40 HA -0.44 0.08 0.93 -0.75 4.34 4.16 2a7yA12 ARG 40 HB2 -0.13 0.04 0.08 -0.04 1.90 1.85 2a7yA12 ARG 40 HB3 -0.12 -0.03 0.11 -0.04 1.80 1.73 2a7yA12 ARG 40 HG2 0.02 -0.22 -0.43 -0.04 1.67 1.00 2a7yA12 ARG 40 HG3 -0.00 0.63 -0.01 -0.04 1.67 2.26 2a7yA12 ARG 40 HD2 -0.00 0.02 -0.14 -0.04 3.22 3.06 2a7yA12 ARG 40 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 2a7yA12 TRP 41 H -0.47 0.32 0.04 -0.55 7.97 7.31 2a7yA12 TRP 41 HA 0.11 0.12 0.91 -0.75 4.62 5.00 2a7yA12 TRP 41 HB2 0.08 -0.15 0.22 -0.04 3.23 3.34 2a7yA12 TRP 41 HB3 0.08 0.09 0.08 -0.04 3.23 3.45 2a7yA12 TRP 41 HD1 0.17 -0.03 -0.11 -0.04 7.22 7.22 2a7yA12 TRP 41 HE1 0.06 0.07 -0.15 -0.04 10.20 10.14 2a7yA12 TRP 41 HE3 0.10 0.20 0.07 -0.04 7.59 7.92 2a7yA12 TRP 41 HZ2 0.04 0.05 -0.17 -0.04 7.44 7.32 2a7yA12 TRP 41 HZ3 0.06 -0.07 -0.33 -0.04 7.13 6.75 2a7yA12 TRP 41 HH2 0.04 0.00 -0.26 -0.04 7.19 6.93 2a7yA12 LEU 42 H 0.29 0.25 -0.01 -0.55 8.37 8.35 2a7yA12 LEU 42 HA 0.12 0.12 0.16 -0.75 4.35 4.01 2a7yA12 LEU 42 HB2 0.39 -0.15 0.11 -0.04 1.64 1.95 2a7yA12 LEU 42 HB3 0.14 0.07 -0.02 -0.04 1.64 1.79 2a7yA12 LEU 42 HG 0.24 -0.00 0.07 -0.04 1.64 1.90 2a7yA12 LEU 42 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.72 2a7yA12 LEU 42 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2a7yA12 VAL 43 H 0.34 0.07 -0.03 -0.55 8.24 8.07 2a7yA12 VAL 43 HA 0.12 0.11 0.28 -0.75 4.13 3.88 2a7yA12 VAL 43 HB -0.02 0.07 -0.03 -0.04 2.12 2.11 2a7yA12 VAL 43 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 2a7yA12 VAL 43 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2a7yA12 ASN 44 H 0.17 -0.13 -0.59 -0.55 8.53 7.43 2a7yA12 ASN 44 HA 0.03 0.08 0.57 -0.75 4.76 4.69 2a7yA12 ASN 44 HB2 0.29 -0.11 -0.00 -0.04 2.88 3.03 2a7yA12 ASN 44 HB3 0.06 0.05 -0.07 -0.04 2.79 2.79 2a7yA12 ASN 44 HD21 0.23 -0.21 -0.21 -0.04 7.03 6.80 2a7yA12 ASN 44 HD22 0.05 0.26 -0.70 -0.04 7.74 7.30 2a7yA12 GLY 45 H 0.20 0.57 0.10 -0.55 8.43 8.74 2a7yA12 GLY 45 HA2 0.07 0.07 0.27 -0.51 4.01 3.90 2a7yA12 GLY 45 HA3 -0.02 0.17 0.93 -0.51 4.01 4.58 2a7yA12 HIS 46 H 0.29 0.29 0.28 -0.55 8.41 8.72 2a7yA12 HIS 46 HA 0.09 0.22 0.71 -0.75 4.63 4.89 2a7yA12 HIS 46 HB2 0.49 -0.05 -0.07 -0.04 3.26 3.59 2a7yA12 HIS 46 HB3 0.27 -0.02 -0.00 -0.04 3.20 3.40 2a7yA12 HIS 46 HD2 0.07 0.02 0.21 -0.04 6.97 7.22 2a7yA12 HIS 46 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 2a7yA12 GLU 47 H 0.06 0.28 0.17 -0.55 8.60 8.56 2a7yA12 GLU 47 HA -0.23 0.06 1.08 -0.75 4.29 4.45 2a7yA12 GLU 47 HB2 -0.05 0.00 0.10 -0.04 2.09 2.10 2a7yA12 GLU 47 HB3 -0.10 0.07 0.05 -0.04 1.99 1.97 2a7yA12 GLU 47 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.21 2a7yA12 GLU 47 HG3 -0.03 0.05 -0.23 -0.04 2.34 2.08 2a7yA12 THR 48 H -0.36 0.74 0.37 -0.55 8.28 8.48 2a7yA12 THR 48 HA -0.11 0.24 0.91 -0.75 4.39 4.68 2a7yA12 THR 48 HB -0.09 0.01 -0.29 -0.04 4.32 3.91 2a7yA12 THR 48 HG23 -0.70 -0.02 -0.32 -0.04 1.22 0.14 2a7yA12 THR 49 H -0.09 0.27 0.10 -0.55 8.28 8.01 2a7yA12 THR 49 HA -0.16 0.12 0.91 -0.75 4.39 4.51 2a7yA12 THR 49 HB -0.08 -0.01 0.18 -0.04 4.32 4.37 2a7yA12 THR 49 HG23 -0.14 0.03 -0.01 -0.04 1.22 1.05 2a7yA12 VAL 50 H -0.20 0.36 0.14 -0.55 8.24 7.99 2a7yA12 VAL 50 HA -0.20 0.26 0.82 -0.75 4.13 4.25 2a7yA12 VAL 50 HB 0.14 0.01 -0.09 -0.04 2.12 2.14 2a7yA12 VAL 50 HG13 0.22 -0.01 -0.30 -0.04 0.97 0.83 2a7yA12 VAL 50 HG23 -0.07 -0.02 -0.31 -0.04 0.95 0.50 2a7yA12 TYR 51 H 0.15 0.30 0.06 -0.55 8.29 8.24 2a7yA12 TYR 51 HA 0.17 0.14 0.76 -0.75 4.56 4.87 2a7yA12 TYR 51 HB2 0.08 0.01 0.06 -0.04 3.06 3.17 2a7yA12 TYR 51 HB3 0.08 0.02 0.03 -0.04 2.98 3.07 2a7yA12 TYR 51 HD2 0.05 -0.02 -0.01 -0.04 7.15 7.13 2a7yA12 TYR 51 HE2 0.02 0.05 -0.06 -0.04 6.85 6.81 2a7yA12 PRO 52 HA 0.13 0.08 0.31 -0.51 4.44 4.44 2a7yA12 PRO 52 HB2 0.09 0.00 -0.01 -0.04 2.28 2.32 2a7yA12 PRO 52 HB3 0.04 0.04 -0.08 -0.04 2.02 1.98 2a7yA12 PRO 52 HG2 0.09 0.13 -0.08 -0.04 2.03 2.13 2a7yA12 PRO 52 HG3 -0.04 0.02 -0.13 -0.04 2.03 1.84 2a7yA12 PRO 52 HD2 0.27 0.13 0.10 -0.04 3.68 4.14 2a7yA12 PRO 52 HD3 0.30 0.15 0.03 -0.04 3.65 4.09 2a7yA12 GLY 53 H 0.13 0.19 -0.08 -0.55 8.43 8.13 2a7yA12 GLY 53 HA2 0.08 0.03 0.28 -0.51 4.01 3.88 2a7yA12 GLY 53 HA3 0.07 0.24 0.77 -0.51 4.01 4.58 2a7yA12 SER 54 H 0.06 0.09 -0.30 -0.55 8.46 7.76 2a7yA12 SER 54 HA 0.03 0.25 0.69 -0.75 4.49 4.71 2a7yA12 SER 54 HB2 0.03 -0.13 0.15 -0.04 3.95 3.97 2a7yA12 SER 54 HB3 0.02 -0.09 0.26 -0.04 3.93 4.08 2a7yA12 ASP 55 H 0.02 0.08 0.17 -0.55 8.40 8.12 2a7yA12 ASP 55 HA 0.02 0.14 0.39 -0.75 4.63 4.42 2a7yA12 ASP 55 HB2 0.01 -0.03 0.16 -0.04 2.71 2.82 2a7yA12 ASP 55 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 2a7yA12 ALA 56 H 0.03 -0.29 -0.71 -0.55 8.40 6.88 2a7yA12 ALA 56 HA 0.02 0.02 0.38 -0.75 4.34 4.00 2a7yA12 ALA 56 HB3 0.03 0.07 -0.07 -0.04 1.41 1.40 2a7yA12 VAL 57 H -0.01 0.73 0.35 -0.55 8.24 8.76 2a7yA12 VAL 57 HA 0.01 0.19 0.75 -0.75 4.13 4.32 2a7yA12 VAL 57 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 2a7yA12 VAL 57 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.69 2a7yA12 VAL 57 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.66 2a7yA12 VAL 58 H 0.01 0.18 0.18 -0.55 8.24 8.06 2a7yA12 VAL 58 HA -0.01 0.33 1.12 -0.75 4.13 4.82 2a7yA12 VAL 58 HB 0.03 -0.03 0.16 -0.04 2.12 2.23 2a7yA12 VAL 58 HG13 0.03 0.04 0.07 -0.04 0.97 1.06 2a7yA12 VAL 58 HG23 0.02 0.06 -0.08 -0.04 0.95 0.90 2a7yA12 VAL 59 H 0.04 0.44 -0.07 -0.55 8.24 8.10 2a7yA12 VAL 59 HA 0.01 0.18 0.80 -0.75 4.13 4.37 2a7yA12 VAL 59 HB -0.02 -0.07 -0.07 -0.04 2.12 1.92 2a7yA12 VAL 59 HG13 -0.05 0.03 -0.18 -0.04 0.97 0.72 2a7yA12 VAL 59 HG23 -0.12 0.00 -0.37 -0.04 0.95 0.41 2a7yA12 THR 60 H 0.00 0.07 0.08 -0.55 8.28 7.89 2a7yA12 THR 60 HA 0.24 0.30 0.89 -0.75 4.39 5.06 2a7yA12 THR 60 HB 0.05 0.13 -0.04 -0.04 4.32 4.43 2a7yA12 THR 60 HG23 0.01 -0.06 -0.01 -0.04 1.22 1.12 2a7yA12 ALA 61 H 0.08 0.23 0.17 -0.55 8.40 8.33 2a7yA12 ALA 61 HA -0.08 0.12 0.24 -0.75 4.34 3.87 2a7yA12 ALA 61 HB3 0.09 0.05 0.12 -0.04 1.41 1.62 2a7yA12 THR 62 H 0.00 0.10 -0.05 -0.55 8.28 7.78 2a7yA12 THR 62 HA -0.00 0.16 0.60 -0.75 4.39 4.39 2a7yA12 THR 62 HB -0.02 0.07 -0.01 -0.04 4.32 4.32 2a7yA12 THR 62 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2a7yA12 GLU 63 H -0.03 -0.01 -0.20 -0.55 8.60 7.81 2a7yA12 GLU 63 HA -0.02 0.12 0.45 -0.75 4.29 4.09 2a7yA12 GLU 63 HB2 -0.02 -0.09 0.02 -0.04 2.09 1.96 2a7yA12 GLU 63 HB3 0.03 0.11 0.06 -0.04 1.99 2.15 2a7yA12 GLU 63 HG2 -0.02 0.09 0.01 -0.04 2.34 2.38 2a7yA12 GLU 63 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.19 2a7yA12 HIS 64 H -0.09 0.02 -0.95 -0.55 8.41 6.85 2a7yA12 HIS 64 HA -0.10 0.09 0.34 -0.75 4.63 4.20 2a7yA12 HIS 64 HB2 -1.78 -0.03 -0.10 -0.04 3.26 1.31 2a7yA12 HIS 64 HB3 -0.79 0.08 0.10 -0.04 3.20 2.55 2a7yA12 HIS 64 HD2 0.20 -0.08 -0.16 -0.04 6.97 6.88 2a7yA12 HIS 64 HE1 0.07 0.02 0.00 -0.04 7.75 7.79 2a7yA12 ALA 65 H -0.33 0.29 -0.04 -0.55 8.40 7.78 2a7yA12 ALA 65 HA -0.89 -0.01 0.07 -0.75 4.34 2.77 2a7yA12 ALA 65 HB3 -0.24 0.02 0.15 -0.04 1.41 1.30 2a7yA12 GLU 66 H -0.19 0.18 0.00 -0.55 8.60 8.05 2a7yA12 GLU 66 HA -0.13 0.10 0.28 -0.75 4.29 3.79 2a7yA12 GLU 66 HB2 -0.10 0.07 0.02 -0.04 2.09 2.03 2a7yA12 GLU 66 HB3 -0.09 0.04 0.09 -0.04 1.99 1.99 2a7yA12 GLU 66 HG2 -0.07 0.05 0.06 -0.04 2.34 2.33 2a7yA12 GLU 66 HG3 -0.12 -0.07 0.15 -0.04 2.34 2.26 2a7yA12 ALA 67 H -0.23 0.16 -0.09 -0.55 8.40 7.69 2a7yA12 ALA 67 HA -0.22 0.04 0.38 -0.75 4.34 3.77 2a7yA12 ALA 67 HB3 -0.37 0.11 0.10 -0.04 1.41 1.20 2a7yA12 GLU 68 H -0.33 0.38 -0.52 -0.55 8.60 7.58 2a7yA12 GLU 68 HA -0.02 0.04 0.58 -0.75 4.29 4.15 2a7yA12 GLU 68 HB2 0.17 0.13 0.03 -0.04 2.09 2.38 2a7yA12 GLU 68 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 2a7yA12 GLU 68 HG2 0.27 -0.02 -0.04 -0.04 2.34 2.51 2a7yA12 GLU 68 HG3 0.45 0.06 -0.29 -0.04 2.34 2.51 2a7yA12 LYS 69 H -0.12 0.46 -0.07 -0.55 8.42 8.14 2a7yA12 LYS 69 HA -0.05 -0.02 0.40 -0.75 4.32 3.90 2a7yA12 LYS 69 HB2 -0.09 0.15 0.24 -0.04 1.87 2.14 2a7yA12 LYS 69 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.73 2a7yA12 LYS 69 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 2a7yA12 LYS 69 HG3 -0.09 0.26 0.12 -0.04 1.46 1.71 2a7yA12 LYS 69 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.57 2a7yA12 LYS 69 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 2a7yA12 LYS 69 HE2 -0.08 -0.05 -0.08 -0.04 2.99 2.74 2a7yA12 LYS 69 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2a7yA12 ARG 70 H -0.11 0.41 -0.12 -0.55 8.46 8.09 2a7yA12 ARG 70 HA -0.06 0.05 0.30 -0.75 4.34 3.88 2a7yA12 ARG 70 HB2 -0.08 0.05 0.16 -0.04 1.90 1.99 2a7yA12 ARG 70 HB3 -0.05 -0.01 0.01 -0.04 1.80 1.71 2a7yA12 ARG 70 HG2 -0.05 -0.02 0.01 -0.04 1.67 1.58 2a7yA12 ARG 70 HG3 -0.07 0.07 0.06 -0.04 1.67 1.69 2a7yA12 ARG 70 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.15 2a7yA12 ARG 70 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2a7yA12 ALA 71 H -0.10 0.63 -0.02 -0.55 8.40 8.37 2a7yA12 ALA 71 HA -0.00 -0.03 0.24 -0.75 4.34 3.79 2a7yA12 ALA 71 HB3 0.15 -0.00 0.02 -0.04 1.41 1.54 2a7yA12 ALA 72 H -0.07 0.59 -0.33 -0.55 8.40 8.05 2a7yA12 ALA 72 HA -0.37 -0.17 0.86 -0.75 4.34 3.90 2a7yA12 ALA 72 HB3 -0.31 0.09 0.17 -0.04 1.41 1.33 2a7yA12 ALA 73 H -0.21 0.52 -0.03 -0.55 8.40 8.13 2a7yA12 ALA 73 HA -0.28 0.02 0.45 -0.75 4.34 3.79 2a7yA12 ALA 73 HB3 -0.09 0.06 0.15 -0.04 1.41 1.49 2a7yA12 ARG 74 H -0.10 0.30 -0.38 -0.55 8.46 7.73 2a7yA12 ARG 74 HA 0.04 0.11 0.57 -0.75 4.34 4.31 2a7yA12 ARG 74 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 2a7yA12 ARG 74 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 2a7yA12 ARG 74 HG2 -0.04 -0.00 -0.00 -0.04 1.67 1.58 2a7yA12 ARG 74 HG3 -0.02 0.09 -0.05 -0.04 1.67 1.65 2a7yA12 ARG 74 HD2 -0.02 0.03 -0.11 -0.04 3.22 3.09 2a7yA12 ARG 74 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2a7yA12 ALA 75 H -0.13 0.42 -0.06 -0.55 8.40 8.08 2a7yA12 ALA 75 HA 0.06 -0.01 0.42 -0.75 4.34 4.06 2a7yA12 ALA 75 HB3 -0.06 -0.01 0.20 -0.04 1.41 1.50 2a7yA12 GLY 76 H -0.33 0.49 -0.30 -0.55 8.43 7.75 2a7yA12 GLY 76 HA2 0.18 0.15 0.67 -0.51 4.01 4.50 2a7yA12 GLY 76 HA3 0.19 -0.04 0.22 -0.51 4.01 3.87 2a7yA12 HIS 77 H 0.08 0.43 -0.63 -0.55 8.41 7.75 2a7yA12 HIS 77 HA -0.02 0.10 0.66 -0.75 4.63 4.61 2a7yA12 HIS 77 HB2 -0.06 0.30 0.29 -0.04 3.26 3.75 2a7yA12 HIS 77 HB3 -0.02 -0.05 0.19 -0.04 3.20 3.28 2a7yA12 HIS 77 HD2 -0.00 -0.01 -0.30 -0.04 6.97 6.62 2a7yA12 HIS 77 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2a7yA12 ALA 78 H 0.14 0.24 -0.04 -0.55 8.40 8.19 2a7yA12 ALA 78 HA 0.12 0.22 0.92 -0.75 4.34 4.85 2a7yA12 ALA 78 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2a7yA12 ALA 79 H 0.10 0.32 -0.04 -0.55 8.40 8.23 2a7yA12 ALA 79 HA 0.11 0.15 0.93 -0.75 4.34 4.78 2a7yA12 ALA 79 HB3 0.18 0.02 0.01 -0.04 1.41 1.58 2a7yA12 THR 80 H 0.07 0.14 0.04 -0.55 8.28 7.97 2a7yA12 THR 80 HA -0.01 0.04 0.18 -0.75 4.39 3.85 2a7yA12 THR 80 HB 0.07 0.21 0.07 -0.04 4.32 4.63 2a7yA12 THR 80 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22