============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 16 0.840 13.104 -5.987 1.838 -99.200 -91.000 TRP 26 1.040 8.637 7.310 -1.582 -99.200 -91.000 TRP6 26 1.020 6.754 6.566 -2.791 -99.200 -91.000 PHE 31 1.000 4.529 -7.308 -2.388 -99.200 -91.000 HIS 40 0.900 4.044 1.077 15.497 -99.200 -91.000 HIS 42 0.900 5.719 -7.751 8.234 -99.200 -91.000 PHE 48 1.000 -4.136 -6.635 13.806 -99.200 -91.000 HIS 67 0.900 -20.779 0.555 -2.359 -99.200 -91.000 HIS 68 0.900 -23.487 -0.020 3.575 -99.200 -91.000 HIS 69 0.900 -24.308 -4.773 5.655 -99.200 -91.000 HIS 70 0.900 -27.530 -3.581 -0.004 -99.200 -91.000 HIS 71 0.900 -21.590 -4.766 -5.908 -99.200 -91.000 HIS 72 0.900 -23.229 -12.360 -3.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA9 ALA 1 HA -0.01 -0.05 0.13 -0.75 4.34 3.66 2jyeA9 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2jyeA9 MET 2 H -0.00 0.14 0.04 -0.55 8.47 8.09 2jyeA9 MET 2 HA -0.01 0.15 0.76 -0.75 4.52 4.66 2jyeA9 MET 2 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 2jyeA9 MET 2 HB3 -0.00 -0.04 0.21 -0.04 2.03 2.16 2jyeA9 MET 2 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.53 2jyeA9 MET 2 HG3 -0.01 0.06 -0.02 -0.04 2.56 2.55 2jyeA9 MET 2 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2jyeA9 ASP 3 H -0.02 0.33 0.14 -0.55 8.40 8.30 2jyeA9 ASP 3 HA 0.00 0.16 0.79 -0.75 4.63 4.83 2jyeA9 ASP 3 HB2 -0.02 -0.00 -0.16 -0.04 2.71 2.49 2jyeA9 ASP 3 HB3 -0.01 -0.01 -0.16 -0.04 2.70 2.48 2jyeA9 VAL 4 H 0.00 0.21 0.09 -0.55 8.24 7.99 2jyeA9 VAL 4 HA -0.04 0.05 0.54 -0.75 4.13 3.93 2jyeA9 VAL 4 HB 0.00 0.26 0.28 -0.04 2.12 2.63 2jyeA9 VAL 4 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.80 2jyeA9 VAL 4 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 2jyeA9 LYS 5 H -0.06 0.32 0.25 -0.55 8.42 8.37 2jyeA9 LYS 5 HA -0.08 0.01 0.67 -0.75 4.32 4.15 2jyeA9 LYS 5 HB2 -0.06 0.06 0.12 -0.04 1.87 1.96 2jyeA9 LYS 5 HB3 -0.07 0.03 -0.06 -0.04 1.79 1.64 2jyeA9 LYS 5 HG2 -0.05 0.12 0.03 -0.04 1.46 1.52 2jyeA9 LYS 5 HG3 -0.05 -0.09 -0.07 -0.04 1.46 1.20 2jyeA9 LYS 5 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2jyeA9 LYS 5 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 2jyeA9 LYS 5 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2jyeA9 LYS 5 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2jyeA9 CYS 6 H -0.15 0.17 -0.00 -0.55 8.50 7.97 2jyeA9 CYS 6 HA -0.39 0.17 0.93 -0.75 4.58 4.53 2jyeA9 CYS 6 HB2 -0.37 -0.04 -0.02 -0.04 2.97 2.50 2jyeA9 CYS 6 HB3 -1.31 -0.04 -0.12 -0.04 2.97 1.45 2jyeA9 ASP 7 H -0.23 0.16 0.08 -0.55 8.40 7.86 2jyeA9 ASP 7 HA -0.00 0.07 0.29 -0.75 4.63 4.24 2jyeA9 ASP 7 HB2 0.17 -0.03 -0.32 -0.04 2.71 2.48 2jyeA9 ASP 7 HB3 0.18 0.02 0.12 -0.04 2.70 2.98 2jyeA9 MET 8 H 0.07 0.14 0.07 -0.55 8.47 8.20 2jyeA9 MET 8 HA 0.00 0.26 0.88 -0.75 4.52 4.92 2jyeA9 MET 8 HB2 0.03 0.02 0.20 -0.04 2.15 2.35 2jyeA9 MET 8 HB3 0.01 0.05 0.13 -0.04 2.03 2.18 2jyeA9 MET 8 HG2 0.01 0.07 -0.12 -0.04 2.63 2.54 2jyeA9 MET 8 HG3 0.03 -0.19 -0.13 -0.04 2.56 2.23 2jyeA9 MET 8 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2jyeA9 GLU 9 H 0.04 0.19 -0.15 -0.55 8.60 8.13 2jyeA9 GLU 9 HA 0.03 0.14 0.47 -0.75 4.29 4.18 2jyeA9 GLU 9 HB2 0.08 -0.12 -0.17 -0.04 2.09 1.85 2jyeA9 GLU 9 HB3 0.07 -0.01 0.19 -0.04 1.99 2.19 2jyeA9 GLU 9 HG2 0.03 0.16 0.28 -0.04 2.34 2.77 2jyeA9 GLU 9 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.29 2jyeA9 VAL 10 H 0.02 0.18 0.09 -0.55 8.24 7.98 2jyeA9 VAL 10 HA 0.03 0.18 0.66 -0.75 4.13 4.24 2jyeA9 VAL 10 HB 0.12 -0.04 -0.22 -0.04 2.12 1.94 2jyeA9 VAL 10 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 2jyeA9 VAL 10 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 2jyeA9 SER 11 H -0.03 0.18 -0.04 -0.55 8.46 8.03 2jyeA9 SER 11 HA -0.06 0.10 0.58 -0.75 4.49 4.36 2jyeA9 SER 11 HB2 -0.05 0.10 -0.11 -0.04 3.95 3.85 2jyeA9 SER 11 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 2jyeA9 CYS 12 H -0.06 0.34 -0.01 -0.55 8.50 8.21 2jyeA9 CYS 12 HA -0.20 0.18 0.82 -0.75 4.58 4.63 2jyeA9 CYS 12 HB2 0.02 0.09 0.05 -0.04 2.97 3.09 2jyeA9 CYS 12 HB3 0.13 -0.06 -0.19 -0.04 2.97 2.82 2jyeA9 PRO 13 HA 0.01 -0.07 0.43 -0.51 4.44 4.29 2jyeA9 PRO 13 HB2 0.04 -0.05 0.14 -0.04 2.28 2.37 2jyeA9 PRO 13 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 2jyeA9 PRO 13 HG2 -0.12 0.12 -0.10 -0.04 2.03 1.89 2jyeA9 PRO 13 HG3 -0.20 0.04 -0.02 -0.04 2.03 1.82 2jyeA9 PRO 13 HD2 -0.99 0.07 0.14 -0.04 3.68 2.86 2jyeA9 PRO 13 HD3 -0.30 0.32 -0.14 -0.04 3.65 3.48 2jyeA9 ASP 14 H 0.08 0.11 0.13 -0.55 8.40 8.18 2jyeA9 ASP 14 HA 0.09 0.02 0.46 -0.75 4.63 4.44 2jyeA9 ASP 14 HB2 0.07 -0.01 0.17 -0.04 2.71 2.90 2jyeA9 ASP 14 HB3 0.05 0.05 -0.00 -0.04 2.70 2.76 2jyeA9 GLY 15 H 0.08 0.13 0.23 -0.55 8.43 8.32 2jyeA9 GLY 15 HA2 -0.05 0.00 0.36 -0.51 4.01 3.82 2jyeA9 GLY 15 HA3 -0.08 0.13 0.65 -0.51 4.01 4.20 2jyeA9 TYR 16 H 0.27 0.37 -0.15 -0.55 8.29 8.23 2jyeA9 TYR 16 HA 0.16 0.21 0.79 -0.75 4.56 4.96 2jyeA9 TYR 16 HB2 0.05 0.17 -0.24 -0.04 3.06 3.00 2jyeA9 TYR 16 HB3 0.07 -0.12 -0.09 -0.04 2.98 2.79 2jyeA9 TYR 16 HD2 0.06 0.02 -0.51 -0.04 7.15 6.68 2jyeA9 TYR 16 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 2jyeA9 THR 17 H 0.22 0.26 0.34 -0.55 8.28 8.56 2jyeA9 THR 17 HA 0.06 0.19 0.99 -0.75 4.39 4.88 2jyeA9 THR 17 HB -0.46 0.02 0.02 -0.04 4.32 3.86 2jyeA9 THR 17 HG23 -0.18 0.07 0.14 -0.04 1.22 1.22 2jyeA9 CYS 18 H -0.02 0.17 0.16 -0.55 8.50 8.26 2jyeA9 CYS 18 HA 0.08 0.34 1.00 -0.75 4.58 5.25 2jyeA9 CYS 18 HB2 -0.10 0.03 -0.05 -0.04 2.97 2.81 2jyeA9 CYS 18 HB3 -0.11 0.01 0.12 -0.04 2.97 2.94 2jyeA9 CYS 19 H 0.21 0.69 0.35 -0.55 8.50 9.20 2jyeA9 CYS 19 HA 0.36 0.10 0.88 -0.75 4.58 5.17 2jyeA9 CYS 19 HB2 0.07 0.07 0.01 -0.04 2.97 3.08 2jyeA9 CYS 19 HB3 0.06 -0.03 0.01 -0.04 2.97 2.97 2jyeA9 ARG 20 H 0.05 0.13 0.14 -0.55 8.46 8.22 2jyeA9 ARG 20 HA -0.49 0.08 0.54 -0.75 4.34 3.73 2jyeA9 ARG 20 HB2 -0.37 0.02 0.11 -0.04 1.90 1.62 2jyeA9 ARG 20 HB3 -0.43 -0.06 -0.02 -0.04 1.80 1.25 2jyeA9 ARG 20 HG2 -3.21 -0.05 -0.05 -0.04 1.67 -1.67 2jyeA9 ARG 20 HG3 -0.95 0.04 -0.02 -0.04 1.67 0.70 2jyeA9 ARG 20 HD2 -0.69 -0.14 -0.07 -0.04 3.22 2.27 2jyeA9 ARG 20 HD3 -1.79 -0.01 -0.35 -0.04 3.22 1.03 2jyeA9 LEU 21 H -0.23 0.41 0.22 -0.55 8.37 8.23 2jyeA9 LEU 21 HA -0.05 0.27 0.85 -0.75 4.35 4.67 2jyeA9 LEU 21 HB2 -0.06 -0.18 0.14 -0.04 1.64 1.49 2jyeA9 LEU 21 HB3 -0.02 0.09 0.04 -0.04 1.64 1.71 2jyeA9 LEU 21 HG 0.00 -0.00 -0.38 -0.04 1.64 1.22 2jyeA9 LEU 21 HD13 0.02 0.04 -0.18 -0.04 0.93 0.78 2jyeA9 LEU 21 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 2jyeA9 GLN 22 H -0.07 0.15 0.10 -0.55 8.47 8.10 2jyeA9 GLN 22 HA -0.06 0.27 0.69 -0.75 4.36 4.51 2jyeA9 GLN 22 HB2 -0.04 0.06 0.21 -0.04 2.15 2.34 2jyeA9 GLN 22 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 2jyeA9 GLN 22 HG2 -0.04 0.00 0.07 -0.04 2.40 2.40 2jyeA9 GLN 22 HG3 -0.05 -0.15 0.01 -0.04 2.39 2.15 2jyeA9 GLN 22 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2jyeA9 GLN 22 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 2jyeA9 SER 23 H -0.16 0.16 -0.77 -0.55 8.46 7.14 2jyeA9 SER 23 HA -0.24 0.02 0.22 -0.75 4.49 3.74 2jyeA9 SER 23 HB2 -0.10 -0.01 -0.31 -0.04 3.95 3.49 2jyeA9 SER 23 HB3 -0.09 0.15 0.10 -0.04 3.93 4.05 2jyeA9 GLY 24 H -0.13 -0.17 -0.73 -0.55 8.43 6.86 2jyeA9 GLY 24 HA2 -0.08 0.24 0.82 -0.51 4.01 4.48 2jyeA9 GLY 24 HA3 -0.06 0.04 0.20 -0.51 4.01 3.68 2jyeA9 ALA 25 H -0.19 -0.07 0.04 -0.55 8.40 7.63 2jyeA9 ALA 25 HA -0.09 0.13 0.36 -0.75 4.34 3.98 2jyeA9 ALA 25 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 2jyeA9 TRP 26 H 0.21 0.20 0.07 -0.55 7.97 7.90 2jyeA9 TRP 26 HA -0.00 0.11 0.77 -0.75 4.62 4.74 2jyeA9 TRP 26 HB2 -0.00 0.04 -0.09 -0.04 3.23 3.14 2jyeA9 TRP 26 HB3 -0.00 0.01 -0.09 -0.04 3.23 3.11 2jyeA9 TRP 26 HD1 -0.00 0.00 -0.21 -0.04 7.22 6.97 2jyeA9 TRP 26 HE1 -0.00 0.02 -0.16 -0.04 10.20 10.01 2jyeA9 TRP 26 HE3 -0.01 -0.05 -0.51 -0.04 7.59 6.97 2jyeA9 TRP 26 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.34 2jyeA9 TRP 26 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.07 2jyeA9 TRP 26 HH2 -0.01 0.04 -0.03 -0.04 7.19 7.14 2jyeA9 GLY 27 H 0.33 0.36 0.18 -0.55 8.43 8.75 2jyeA9 GLY 27 HA2 0.12 0.14 0.87 -0.51 4.01 4.62 2jyeA9 GLY 27 HA3 0.10 0.06 0.25 -0.51 4.01 3.91 2jyeA9 CYS 28 H 0.10 0.18 0.14 -0.55 8.50 8.37 2jyeA9 CYS 28 HA 0.14 0.49 1.05 -0.75 4.58 5.51 2jyeA9 CYS 28 HB2 0.07 0.02 0.12 -0.04 2.97 3.14 2jyeA9 CYS 28 HB3 0.13 0.01 -0.01 -0.04 2.97 3.07 2jyeA9 CYS 29 H 0.17 0.50 0.38 -0.55 8.50 9.00 2jyeA9 CYS 29 HA 0.20 0.27 0.99 -0.75 4.58 5.29 2jyeA9 CYS 29 HB2 0.08 0.06 -0.19 -0.04 2.97 2.88 2jyeA9 CYS 29 HB3 0.04 -0.03 0.12 -0.04 2.97 3.06 2jyeA9 PRO 30 HA -0.27 0.52 0.71 -0.51 4.44 4.90 2jyeA9 PRO 30 HB2 -0.14 0.02 0.27 -0.04 2.28 2.39 2jyeA9 PRO 30 HB3 -0.63 0.03 0.10 -0.04 2.02 1.47 2jyeA9 PRO 30 HG2 0.29 -0.02 0.06 -0.04 2.03 2.31 2jyeA9 PRO 30 HG3 0.07 0.04 0.09 -0.04 2.03 2.19 2jyeA9 PRO 30 HD2 0.25 -0.01 0.17 -0.04 3.68 4.04 2jyeA9 PRO 30 HD3 0.21 0.21 0.17 -0.04 3.65 4.20 2jyeA9 PHE 31 H 0.38 0.42 -0.38 -0.55 8.34 8.21 2jyeA9 PHE 31 HA -0.06 0.03 0.35 -0.75 4.62 4.18 2jyeA9 PHE 31 HB2 -0.04 -0.21 0.12 -0.04 3.15 2.99 2jyeA9 PHE 31 HB3 -0.03 0.01 -0.00 -0.04 3.06 3.00 2jyeA9 PHE 31 HD2 -0.01 -0.09 0.04 -0.04 7.28 7.17 2jyeA9 PHE 31 HE2 0.00 0.05 -0.10 -0.04 7.38 7.29 2jyeA9 PHE 31 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 2jyeA9 THR 32 H -0.08 0.02 0.03 -0.55 8.28 7.71 2jyeA9 THR 32 HA -0.53 0.21 0.76 -0.75 4.39 4.07 2jyeA9 THR 32 HB -0.15 0.01 0.15 -0.04 4.32 4.29 2jyeA9 THR 32 HG23 -0.13 0.06 -0.11 -0.04 1.22 1.00 2jyeA9 GLN 33 H -1.23 0.17 -0.07 -0.55 8.47 6.79 2jyeA9 GLN 33 HA 0.16 0.03 0.30 -0.75 4.36 4.10 2jyeA9 GLN 33 HB2 -0.13 -0.04 -0.17 -0.04 2.15 1.77 2jyeA9 GLN 33 HB3 -0.05 0.17 0.26 -0.04 2.02 2.36 2jyeA9 GLN 33 HG2 0.05 0.01 0.10 -0.04 2.40 2.52 2jyeA9 GLN 33 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 2jyeA9 GLN 33 HE21 0.01 0.01 0.09 -0.04 6.97 7.04 2jyeA9 GLN 33 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.68 2jyeA9 ALA 34 H 0.43 -0.00 -0.10 -0.55 8.40 8.18 2jyeA9 ALA 34 HA 0.08 0.22 0.80 -0.75 4.34 4.68 2jyeA9 ALA 34 HB3 0.05 0.00 -0.01 -0.04 1.41 1.41 2jyeA9 VAL 35 H 0.16 0.04 0.14 -0.55 8.24 8.03 2jyeA9 VAL 35 HA 0.03 0.25 0.91 -0.75 4.13 4.56 2jyeA9 VAL 35 HB 0.00 0.01 0.05 -0.04 2.12 2.13 2jyeA9 VAL 35 HG13 0.01 0.04 0.09 -0.04 0.97 1.07 2jyeA9 VAL 35 HG23 0.02 0.09 0.04 -0.04 0.95 1.06 2jyeA9 CYS 36 H -0.03 -0.05 0.19 -0.55 8.50 8.06 2jyeA9 CYS 36 HA -0.14 0.06 0.38 -0.75 4.58 4.13 2jyeA9 CYS 36 HB2 -0.38 0.04 0.08 -0.04 2.97 2.67 2jyeA9 CYS 36 HB3 -0.18 -0.02 -0.37 -0.04 2.97 2.36 2jyeA9 CYS 37 H -0.02 -0.14 0.17 -0.55 8.50 7.96 2jyeA9 CYS 37 HA -0.00 0.15 0.57 -0.75 4.58 4.54 2jyeA9 CYS 37 HB2 0.00 0.28 0.03 -0.04 2.97 3.24 2jyeA9 CYS 37 HB3 -0.01 0.05 0.08 -0.04 2.97 3.05 2jyeA9 GLU 38 H 0.01 0.24 0.12 -0.55 8.60 8.43 2jyeA9 GLU 38 HA 0.03 0.03 0.40 -0.75 4.29 4.00 2jyeA9 GLU 38 HB2 0.05 0.07 -0.14 -0.04 2.09 2.03 2jyeA9 GLU 38 HB3 0.03 0.04 -0.12 -0.04 1.99 1.90 2jyeA9 GLU 38 HG2 0.05 0.05 -0.49 -0.04 2.34 1.92 2jyeA9 GLU 38 HG3 0.07 -0.14 -0.35 -0.04 2.34 1.88 2jyeA9 ASP 39 H 0.05 0.22 0.22 -0.55 8.40 8.34 2jyeA9 ASP 39 HA 0.02 0.20 0.87 -0.75 4.63 4.97 2jyeA9 ASP 39 HB2 0.00 -0.17 0.18 -0.04 2.71 2.68 2jyeA9 ASP 39 HB3 0.02 -0.07 0.28 -0.04 2.70 2.89 2jyeA9 HIS 40 H 0.12 -0.09 0.20 -0.55 8.41 8.10 2jyeA9 HIS 40 HA -0.00 0.27 0.87 -0.75 4.63 5.02 2jyeA9 HIS 40 HB2 -0.03 0.02 -0.08 -0.04 3.26 3.14 2jyeA9 HIS 40 HB3 0.00 -0.11 0.15 -0.04 3.20 3.20 2jyeA9 HIS 40 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2jyeA9 HIS 40 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 2jyeA9 ILE 41 H 0.12 -0.09 0.27 -0.55 8.25 8.01 2jyeA9 ILE 41 HA -0.00 0.26 0.83 -0.75 4.18 4.51 2jyeA9 ILE 41 HB 0.02 0.02 -0.03 -0.04 1.89 1.85 2jyeA9 ILE 41 HG12 -0.16 0.07 -0.09 -0.04 1.49 1.27 2jyeA9 ILE 41 HG13 -0.23 -0.19 -0.61 -0.04 1.21 0.14 2jyeA9 ILE 41 HG23 -0.05 0.02 0.09 -0.04 0.93 0.96 2jyeA9 ILE 41 HD13 0.08 0.00 -0.01 -0.04 0.88 0.91 2jyeA9 HIS 42 H 0.15 -0.19 0.28 -0.55 8.41 8.10 2jyeA9 HIS 42 HA 0.06 0.28 0.68 -0.75 4.63 4.89 2jyeA9 HIS 42 HB2 0.05 0.04 -0.25 -0.04 3.26 3.06 2jyeA9 HIS 42 HB3 0.07 -0.02 -0.19 -0.04 3.20 3.01 2jyeA9 HIS 42 HD2 0.06 0.10 0.13 -0.04 6.97 7.21 2jyeA9 HIS 42 HE1 0.03 0.04 -0.06 -0.04 7.75 7.72 2jyeA9 CYS 43 H -0.49 0.23 -0.04 -0.55 8.50 7.66 2jyeA9 CYS 43 HA -0.02 0.24 0.50 -0.75 4.58 4.55 2jyeA9 CYS 43 HB2 -0.21 0.03 0.04 -0.04 2.97 2.79 2jyeA9 CYS 43 HB3 -0.05 -0.08 0.02 -0.04 2.97 2.83 2jyeA9 CYS 44 H 0.05 0.32 0.04 -0.55 8.50 8.36 2jyeA9 CYS 44 HA 0.15 0.05 0.29 -0.75 4.58 4.32 2jyeA9 CYS 44 HB2 0.08 0.08 0.16 -0.04 2.97 3.26 2jyeA9 CYS 44 HB3 0.20 -0.01 -0.24 -0.04 2.97 2.88 2jyeA9 PRO 45 HA 0.18 0.09 0.35 -0.51 4.44 4.55 2jyeA9 PRO 45 HB2 0.18 0.08 0.22 -0.04 2.28 2.71 2jyeA9 PRO 45 HB3 0.21 -0.03 0.05 -0.04 2.02 2.21 2jyeA9 PRO 45 HG2 0.44 0.15 0.02 -0.04 2.03 2.60 2jyeA9 PRO 45 HG3 0.18 -0.02 0.05 -0.04 2.03 2.20 2jyeA9 PRO 45 HD2 0.29 0.12 0.04 -0.04 3.68 4.10 2jyeA9 PRO 45 HD3 0.16 -0.03 0.06 -0.04 3.65 3.80 2jyeA9 ALA 46 H 0.08 0.61 -0.27 -0.55 8.40 8.27 2jyeA9 ALA 46 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2jyeA9 ALA 46 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.40 2jyeA9 GLY 47 H -0.17 0.15 0.07 -0.55 8.43 7.94 2jyeA9 GLY 47 HA2 -0.31 0.01 0.33 -0.51 4.01 3.53 2jyeA9 GLY 47 HA3 -0.78 0.18 0.58 -0.51 4.01 3.48 2jyeA9 PHE 48 H -0.24 0.05 -0.78 -0.55 8.34 6.82 2jyeA9 PHE 48 HA 0.01 0.39 0.81 -0.75 4.62 5.07 2jyeA9 PHE 48 HB2 0.01 -0.11 -0.35 -0.04 3.15 2.66 2jyeA9 PHE 48 HB3 0.01 -0.05 -0.43 -0.04 3.06 2.55 2jyeA9 PHE 48 HD2 0.01 -0.10 -0.50 -0.04 7.28 6.66 2jyeA9 PHE 48 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 2jyeA9 PHE 48 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 2jyeA9 THR 49 H 0.15 0.46 0.30 -0.55 8.28 8.65 2jyeA9 THR 49 HA 0.07 0.15 0.77 -0.75 4.39 4.62 2jyeA9 THR 49 HB 0.04 0.05 -0.16 -0.04 4.32 4.21 2jyeA9 THR 49 HG23 0.02 -0.03 0.07 -0.04 1.22 1.25 2jyeA9 CYS 50 H 0.03 0.12 0.05 -0.55 8.50 8.15 2jyeA9 CYS 50 HA 0.02 0.17 -0.09 -0.75 4.58 3.93 2jyeA9 CYS 50 HB2 0.02 -0.03 0.16 -0.04 2.97 3.08 2jyeA9 CYS 50 HB3 0.01 -0.05 0.07 -0.04 2.97 2.96 2jyeA9 ASP 51 H 0.02 0.56 0.25 -0.55 8.40 8.68 2jyeA9 ASP 51 HA 0.02 0.01 0.20 -0.75 4.63 4.10 2jyeA9 ASP 51 HB2 0.03 0.16 -0.65 -0.04 2.71 2.21 2jyeA9 ASP 51 HB3 0.03 0.12 -0.22 -0.04 2.70 2.58 2jyeA9 THR 52 H 0.02 0.23 0.05 -0.55 8.28 8.03 2jyeA9 THR 52 HA 0.01 0.09 0.36 -0.75 4.39 4.10 2jyeA9 THR 52 HB 0.01 0.23 0.04 -0.04 4.32 4.55 2jyeA9 THR 52 HG23 -0.00 -0.07 -0.07 -0.04 1.22 1.03 2jyeA9 GLN 53 H 0.01 -0.31 -0.37 -0.55 8.47 7.25 2jyeA9 GLN 53 HA 0.01 0.12 0.33 -0.75 4.36 4.06 2jyeA9 GLN 53 HB2 -0.00 0.01 -0.51 -0.04 2.15 1.61 2jyeA9 GLN 53 HB3 -0.01 0.01 -0.08 -0.04 2.02 1.90 2jyeA9 GLN 53 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.41 2jyeA9 GLN 53 HG3 0.00 -0.01 0.20 -0.04 2.39 2.54 2jyeA9 GLN 53 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2jyeA9 GLN 53 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2jyeA9 LYS 54 H 0.00 -0.35 -0.04 -0.55 8.42 7.48 2jyeA9 LYS 54 HA -0.00 0.17 0.45 -0.75 4.32 4.18 2jyeA9 LYS 54 HB2 -0.01 0.19 -0.31 -0.04 1.87 1.70 2jyeA9 LYS 54 HB3 -0.01 -0.06 -0.12 -0.04 1.79 1.55 2jyeA9 LYS 54 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 2jyeA9 LYS 54 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 2jyeA9 LYS 54 HD2 -0.04 0.08 -0.09 -0.04 1.69 1.60 2jyeA9 LYS 54 HD3 -0.02 -0.05 -0.31 -0.04 1.68 1.26 2jyeA9 LYS 54 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2jyeA9 LYS 54 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2jyeA9 GLY 55 H -0.00 -0.02 0.09 -0.55 8.43 7.95 2jyeA9 GLY 55 HA2 0.01 -0.03 -0.10 -0.51 4.01 3.38 2jyeA9 GLY 55 HA3 0.00 0.22 0.61 -0.51 4.01 4.33 2jyeA9 THR 56 H 0.00 0.16 0.32 -0.55 8.28 8.21 2jyeA9 THR 56 HA -0.00 0.18 0.62 -0.75 4.39 4.43 2jyeA9 THR 56 HB -0.02 0.07 0.05 -0.04 4.32 4.37 2jyeA9 THR 56 HG23 -0.01 -0.07 0.04 -0.04 1.22 1.13 2jyeA9 CYS 57 H -0.01 0.11 0.09 -0.55 8.50 8.14 2jyeA9 CYS 57 HA 0.07 0.42 0.42 -0.75 4.58 4.73 2jyeA9 CYS 57 HB2 -0.02 -0.06 0.18 -0.04 2.97 3.03 2jyeA9 CYS 57 HB3 0.13 -0.00 -0.12 -0.04 2.97 2.93 2jyeA9 GLU 58 H 0.09 0.52 0.38 -0.55 8.60 9.06 2jyeA9 GLU 58 HA -0.13 0.17 0.82 -0.75 4.29 4.40 2jyeA9 GLU 58 HB2 0.04 0.05 -0.08 -0.04 2.09 2.06 2jyeA9 GLU 58 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2jyeA9 GLU 58 HG2 -0.02 -0.12 -0.90 -0.04 2.34 1.26 2jyeA9 GLU 58 HG3 -0.01 0.00 -0.18 -0.04 2.34 2.11 2jyeA9 GLN 59 H 0.19 0.14 0.08 -0.55 8.47 8.33 2jyeA9 GLN 59 HA 0.28 0.34 0.61 -0.75 4.36 4.83 2jyeA9 GLN 59 HB2 0.43 -0.05 0.13 -0.04 2.15 2.63 2jyeA9 GLN 59 HB3 0.15 -0.03 0.24 -0.04 2.02 2.34 2jyeA9 GLN 59 HG2 0.05 -0.02 0.12 -0.04 2.40 2.50 2jyeA9 GLN 59 HG3 -0.04 0.19 0.06 -0.04 2.39 2.56 2jyeA9 GLN 59 HE21 0.01 0.01 0.04 -0.04 6.97 6.98 2jyeA9 GLN 59 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2jyeA9 LYS 60 H 0.12 0.64 -0.41 -0.55 8.42 8.21 2jyeA9 LYS 60 HA 0.04 0.08 0.38 -0.75 4.32 4.07 2jyeA9 LYS 60 HB2 0.03 -0.09 0.12 -0.04 1.87 1.89 2jyeA9 LYS 60 HB3 0.04 0.25 -0.09 -0.04 1.79 1.95 2jyeA9 LYS 60 HG2 0.05 -0.12 -0.35 -0.04 1.46 1.00 2jyeA9 LYS 60 HG3 0.03 -0.01 -0.32 -0.04 1.46 1.12 2jyeA9 LYS 60 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.57 2jyeA9 LYS 60 HD3 0.03 0.07 -0.12 -0.04 1.68 1.62 2jyeA9 LYS 60 HE2 0.02 0.02 -0.09 -0.04 2.99 2.89 2jyeA9 LYS 60 HE3 0.02 -0.07 -0.15 -0.04 2.99 2.75 2jyeA9 LEU 61 H 0.03 0.08 0.09 -0.55 8.37 8.03 2jyeA9 LEU 61 HA 0.03 0.05 0.35 -0.75 4.35 4.03 2jyeA9 LEU 61 HB2 0.03 0.11 -0.52 -0.04 1.64 1.22 2jyeA9 LEU 61 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 2jyeA9 LEU 61 HG 0.03 -0.10 -0.02 -0.04 1.64 1.50 2jyeA9 LEU 61 HD13 0.04 -0.00 0.10 -0.04 0.93 1.02 2jyeA9 LEU 61 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 2jyeA9 ALA 62 H 0.03 0.21 0.12 -0.55 8.40 8.22 2jyeA9 ALA 62 HA 0.02 0.03 0.41 -0.75 4.34 4.04 2jyeA9 ALA 62 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 2jyeA9 ALA 63 H 0.01 0.10 0.06 -0.55 8.40 8.03 2jyeA9 ALA 63 HA 0.01 -0.00 0.39 -0.75 4.34 3.99 2jyeA9 ALA 63 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 2jyeA9 ALA 64 H 0.01 0.13 0.06 -0.55 8.40 8.06 2jyeA9 ALA 64 HA 0.02 -0.09 0.33 -0.75 4.34 3.84 2jyeA9 ALA 64 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2jyeA9 LEU 65 H 0.03 0.11 0.26 -0.55 8.37 8.22 2jyeA9 LEU 65 HA 0.06 0.01 0.35 -0.75 4.35 4.02 2jyeA9 LEU 65 HB2 0.03 -0.02 -0.35 -0.04 1.64 1.26 2jyeA9 LEU 65 HB3 0.06 0.01 0.22 -0.04 1.64 1.89 2jyeA9 LEU 65 HG 0.04 0.02 -0.02 -0.04 1.64 1.63 2jyeA9 LEU 65 HD13 0.06 0.00 -0.00 -0.04 0.93 0.94 2jyeA9 LEU 65 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2jyeA9 GLU 66 H 0.06 0.26 -0.11 -0.55 8.60 8.26 2jyeA9 GLU 66 HA 0.04 0.18 0.85 -0.75 4.29 4.60 2jyeA9 GLU 66 HB2 0.00 -0.06 -0.24 -0.04 2.09 1.75 2jyeA9 GLU 66 HB3 0.01 0.08 0.10 -0.04 1.99 2.14 2jyeA9 GLU 66 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.19 2jyeA9 GLU 66 HG3 -0.08 0.00 -0.06 -0.04 2.34 2.16 2jyeA9 HIS 67 H 0.29 0.17 -0.20 -0.55 8.41 8.12 2jyeA9 HIS 67 HA 0.05 0.00 0.27 -0.75 4.63 4.20 2jyeA9 HIS 67 HB2 -0.00 0.18 -0.34 -0.04 3.26 3.06 2jyeA9 HIS 67 HB3 -0.17 -0.33 0.25 -0.04 3.20 2.90 2jyeA9 HIS 67 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 2jyeA9 HIS 67 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 2jyeA9 HIS 68 H -0.21 0.02 0.21 -0.55 8.41 7.89 2jyeA9 HIS 68 HA 0.07 0.18 0.70 -0.75 4.63 4.83 2jyeA9 HIS 68 HB2 0.20 -0.00 -0.00 -0.04 3.26 3.42 2jyeA9 HIS 68 HB3 0.08 0.07 -0.08 -0.04 3.20 3.22 2jyeA9 HIS 68 HD2 -0.01 0.01 -0.16 -0.04 6.97 6.76 2jyeA9 HIS 68 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.67 2jyeA9 HIS 69 H -0.51 -0.05 0.20 -0.55 8.41 7.50 2jyeA9 HIS 69 HA -0.09 0.28 0.83 -0.75 4.63 4.89 2jyeA9 HIS 69 HB2 -0.17 -0.05 0.03 -0.04 3.26 3.03 2jyeA9 HIS 69 HB3 -0.47 -0.16 0.20 -0.04 3.20 2.73 2jyeA9 HIS 69 HD2 -0.09 -0.03 0.05 -0.04 6.97 6.85 2jyeA9 HIS 69 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 2jyeA9 HIS 70 H -0.17 0.08 0.14 -0.55 8.41 7.91 2jyeA9 HIS 70 HA -0.02 0.04 0.36 -0.75 4.63 4.27 2jyeA9 HIS 70 HB2 -0.00 0.18 0.00 -0.04 3.26 3.40 2jyeA9 HIS 70 HB3 -0.04 -0.11 0.19 -0.04 3.20 3.19 2jyeA9 HIS 70 HD2 -0.06 0.00 -0.13 -0.04 6.97 6.74 2jyeA9 HIS 70 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 2jyeA9 HIS 71 H 0.07 0.02 0.14 -0.55 8.41 8.10 2jyeA9 HIS 71 HA 0.04 0.01 0.31 -0.75 4.63 4.23 2jyeA9 HIS 71 HB2 0.01 0.11 -0.43 -0.04 3.26 2.91 2jyeA9 HIS 71 HB3 -0.02 -0.06 0.12 -0.04 3.20 3.19 2jyeA9 HIS 71 HD2 0.04 0.00 0.06 -0.04 6.97 7.02 2jyeA9 HIS 71 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.63 2jyeA9 HIS 72 H 0.15 0.08 0.05 -0.55 8.41 8.14 2jyeA9 HIS 72 HA 0.03 0.24 0.46 -0.75 4.63 4.60 2jyeA9 HIS 72 HB2 0.05 -0.05 -0.10 -0.04 3.26 3.12 2jyeA9 HIS 72 HB3 0.01 0.02 0.03 -0.04 3.20 3.21 2jyeA9 HIS 72 HD2 0.06 -0.09 -0.22 -0.04 6.97 6.68 2jyeA9 HIS 72 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69