============================================================================= 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 13.075 -6.109 1.765 -99.200 -91.000 TRP 26 1.040 8.802 7.291 -0.968 -99.200 -91.000 TRP6 26 1.020 7.051 7.016 -2.526 -99.200 -91.000 PHE 31 1.000 3.448 -7.070 -1.057 -99.200 -91.000 HIS 40 0.900 -3.319 6.733 2.046 -99.200 -91.000 HIS 42 0.900 -2.556 -3.292 7.247 -99.200 -91.000 PHE 48 1.000 -2.607 -13.840 2.480 -99.200 -91.000 HIS 67 0.900 -7.241 -13.994 -13.996 -99.200 -91.000 HIS 68 0.900 -16.343 -11.937 -15.555 -99.200 -91.000 HIS 69 0.900 -13.543 -13.691 -8.568 -99.200 -91.000 HIS 70 0.900 -20.255 -20.013 -10.809 -99.200 -91.000 HIS 71 0.900 -20.725 -12.224 -7.408 -99.200 -91.000 HIS 72 0.900 -26.494 -15.436 -13.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA5 ALA 1 HA -0.01 -0.09 0.19 -0.75 4.34 3.67 2jyeA5 ALA 1 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 2jyeA5 MET 2 H -0.01 0.08 0.06 -0.55 8.47 8.05 2jyeA5 MET 2 HA -0.01 0.01 0.35 -0.75 4.52 4.11 2jyeA5 MET 2 HB2 -0.01 0.10 -0.34 -0.04 2.15 1.86 2jyeA5 MET 2 HB3 -0.01 -0.21 0.23 -0.04 2.03 2.00 2jyeA5 MET 2 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2jyeA5 MET 2 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.49 2jyeA5 MET 2 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2jyeA5 ASP 3 H -0.01 0.00 0.20 -0.55 8.40 8.05 2jyeA5 ASP 3 HA -0.01 -0.16 0.38 -0.75 4.63 4.09 2jyeA5 ASP 3 HB2 -0.03 -0.08 -0.06 -0.04 2.71 2.50 2jyeA5 ASP 3 HB3 -0.02 0.18 -0.60 -0.04 2.70 2.22 2jyeA5 VAL 4 H -0.02 0.22 -0.11 -0.55 8.24 7.79 2jyeA5 VAL 4 HA -0.05 0.12 0.70 -0.75 4.13 4.14 2jyeA5 VAL 4 HB -0.02 0.30 0.26 -0.04 2.12 2.62 2jyeA5 VAL 4 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 2jyeA5 VAL 4 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 2jyeA5 LYS 5 H -0.07 0.30 0.07 -0.55 8.42 8.17 2jyeA5 LYS 5 HA -0.09 0.36 0.86 -0.75 4.32 4.69 2jyeA5 LYS 5 HB2 -0.07 0.02 0.16 -0.04 1.87 1.95 2jyeA5 LYS 5 HB3 -0.07 -0.11 -0.01 -0.04 1.79 1.56 2jyeA5 LYS 5 HG2 -0.05 -0.05 -0.27 -0.04 1.46 1.05 2jyeA5 LYS 5 HG3 -0.04 0.11 -0.08 -0.04 1.46 1.40 2jyeA5 LYS 5 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.51 2jyeA5 LYS 5 HD3 -0.04 -0.06 -0.15 -0.04 1.68 1.40 2jyeA5 LYS 5 HE2 -0.05 0.21 -0.38 -0.04 2.99 2.72 2jyeA5 LYS 5 HE3 -0.04 -0.06 -0.26 -0.04 2.99 2.58 2jyeA5 CYS 6 H -0.18 0.37 0.15 -0.55 8.50 8.29 2jyeA5 CYS 6 HA -0.40 0.11 0.65 -0.75 4.58 4.18 2jyeA5 CYS 6 HB2 -0.36 0.03 0.09 -0.04 2.97 2.69 2jyeA5 CYS 6 HB3 -1.34 -0.02 -0.07 -0.04 2.97 1.50 2jyeA5 ASP 7 H -0.36 0.24 0.19 -0.55 8.40 7.93 2jyeA5 ASP 7 HA -0.09 0.07 0.31 -0.75 4.63 4.16 2jyeA5 ASP 7 HB2 -0.30 -0.07 -0.31 -0.04 2.71 2.00 2jyeA5 ASP 7 HB3 0.10 0.06 0.09 -0.04 2.70 2.90 2jyeA5 MET 8 H -0.14 0.13 -0.87 -0.55 8.47 7.04 2jyeA5 MET 8 HA -0.06 0.02 0.10 -0.75 4.52 3.83 2jyeA5 MET 8 HB2 -0.01 0.14 0.06 -0.04 2.15 2.29 2jyeA5 MET 8 HB3 -0.02 -0.00 0.10 -0.04 2.03 2.06 2jyeA5 MET 8 HG2 -0.04 0.04 -0.04 -0.04 2.63 2.54 2jyeA5 MET 8 HG3 -0.05 -0.18 -0.39 -0.04 2.56 1.90 2jyeA5 MET 8 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 2jyeA5 GLU 9 H -0.04 0.07 -0.31 -0.55 8.60 7.77 2jyeA5 GLU 9 HA 0.02 0.17 0.73 -0.75 4.29 4.46 2jyeA5 GLU 9 HB2 0.08 0.17 -0.23 -0.04 2.09 2.07 2jyeA5 GLU 9 HB3 0.15 -0.07 -0.07 -0.04 1.99 1.96 2jyeA5 GLU 9 HG2 0.08 -0.00 0.02 -0.04 2.34 2.40 2jyeA5 GLU 9 HG3 0.07 -0.06 0.05 -0.04 2.34 2.36 2jyeA5 VAL 10 H -0.03 0.09 0.13 -0.55 8.24 7.89 2jyeA5 VAL 10 HA 0.03 0.23 0.91 -0.75 4.13 4.55 2jyeA5 VAL 10 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2jyeA5 VAL 10 HG13 0.08 0.02 -0.27 -0.04 0.97 0.75 2jyeA5 VAL 10 HG23 0.25 0.13 -0.11 -0.04 0.95 1.19 2jyeA5 SER 11 H -0.02 0.21 0.03 -0.55 8.46 8.13 2jyeA5 SER 11 HA -0.06 0.18 0.81 -0.75 4.49 4.67 2jyeA5 SER 11 HB2 -0.05 0.03 -0.13 -0.04 3.95 3.76 2jyeA5 SER 11 HB3 -0.07 0.00 0.13 -0.04 3.93 3.95 2jyeA5 CYS 12 H -0.05 0.54 -0.03 -0.55 8.50 8.41 2jyeA5 CYS 12 HA -0.18 0.20 0.83 -0.75 4.58 4.68 2jyeA5 CYS 12 HB2 0.03 0.03 0.01 -0.04 2.97 2.99 2jyeA5 CYS 12 HB3 0.15 -0.05 -0.32 -0.04 2.97 2.71 2jyeA5 PRO 13 HA 0.01 -0.18 0.44 -0.51 4.44 4.20 2jyeA5 PRO 13 HB2 0.07 -0.01 0.16 -0.04 2.28 2.45 2jyeA5 PRO 13 HB3 -0.03 0.05 0.09 -0.04 2.02 2.10 2jyeA5 PRO 13 HG2 -0.18 0.11 -0.08 -0.04 2.03 1.84 2jyeA5 PRO 13 HG3 -0.17 0.05 -0.01 -0.04 2.03 1.86 2jyeA5 PRO 13 HD2 -0.69 0.15 0.12 -0.04 3.68 3.21 2jyeA5 PRO 13 HD3 -0.21 0.13 -0.32 -0.04 3.65 3.20 2jyeA5 ASP 14 H 0.07 0.09 0.16 -0.55 8.40 8.18 2jyeA5 ASP 14 HA 0.05 0.02 0.44 -0.75 4.63 4.38 2jyeA5 ASP 14 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 2jyeA5 ASP 14 HB3 0.05 0.05 0.03 -0.04 2.70 2.78 2jyeA5 GLY 15 H -0.01 0.11 0.20 -0.55 8.43 8.19 2jyeA5 GLY 15 HA2 -0.10 -0.00 0.29 -0.51 4.01 3.68 2jyeA5 GLY 15 HA3 -0.15 0.08 0.54 -0.51 4.01 3.97 2jyeA5 TYR 16 H 0.14 0.33 -0.19 -0.55 8.29 8.02 2jyeA5 TYR 16 HA 0.06 0.30 0.84 -0.75 4.56 5.02 2jyeA5 TYR 16 HB2 0.01 0.13 -0.35 -0.04 3.06 2.81 2jyeA5 TYR 16 HB3 0.05 -0.14 -0.13 -0.04 2.98 2.71 2jyeA5 TYR 16 HD2 0.03 0.03 -0.49 -0.04 7.15 6.69 2jyeA5 TYR 16 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.74 2jyeA5 THR 17 H 0.23 0.09 0.29 -0.55 8.28 8.34 2jyeA5 THR 17 HA 0.07 0.16 0.98 -0.75 4.39 4.85 2jyeA5 THR 17 HB 0.31 -0.09 0.15 -0.04 4.32 4.64 2jyeA5 THR 17 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.12 2jyeA5 CYS 18 H 0.07 0.17 0.12 -0.55 8.50 8.31 2jyeA5 CYS 18 HA 0.17 0.52 0.99 -0.75 4.58 5.50 2jyeA5 CYS 18 HB2 -0.07 -0.07 -0.02 -0.04 2.97 2.76 2jyeA5 CYS 18 HB3 -0.01 0.05 -0.04 -0.04 2.97 2.93 2jyeA5 CYS 19 H 0.29 0.64 0.25 -0.55 8.50 9.13 2jyeA5 CYS 19 HA 0.61 0.13 0.87 -0.75 4.58 5.44 2jyeA5 CYS 19 HB2 0.23 -0.04 -0.27 -0.04 2.97 2.85 2jyeA5 CYS 19 HB3 0.18 0.03 -0.10 -0.04 2.97 3.05 2jyeA5 ARG 20 H 0.03 0.14 0.09 -0.55 8.46 8.17 2jyeA5 ARG 20 HA -0.51 0.16 0.43 -0.75 4.34 3.66 2jyeA5 ARG 20 HB2 -0.36 0.05 0.02 -0.04 1.90 1.57 2jyeA5 ARG 20 HB3 -0.46 -0.11 -0.06 -0.04 1.80 1.14 2jyeA5 ARG 20 HG2 -3.13 -0.06 -0.05 -0.04 1.67 -1.61 2jyeA5 ARG 20 HG3 -1.02 0.06 -0.03 -0.04 1.67 0.63 2jyeA5 ARG 20 HD2 -0.64 -0.14 -0.11 -0.04 3.22 2.29 2jyeA5 ARG 20 HD3 -1.48 0.01 -0.25 -0.04 3.22 1.46 2jyeA5 LEU 21 H -0.23 0.04 0.26 -0.55 8.37 7.90 2jyeA5 LEU 21 HA -0.03 0.31 0.92 -0.75 4.35 4.80 2jyeA5 LEU 21 HB2 -0.07 -0.07 0.07 -0.04 1.64 1.53 2jyeA5 LEU 21 HB3 -0.05 -0.00 0.02 -0.04 1.64 1.57 2jyeA5 LEU 21 HG 0.00 0.10 -0.09 -0.04 1.64 1.62 2jyeA5 LEU 21 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.70 2jyeA5 LEU 21 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2jyeA5 GLN 22 H -0.21 -0.18 0.17 -0.55 8.47 7.70 2jyeA5 GLN 22 HA -0.24 0.18 0.46 -0.75 4.36 4.01 2jyeA5 GLN 22 HB2 -0.09 0.16 -0.27 -0.04 2.15 1.91 2jyeA5 GLN 22 HB3 -0.11 -0.17 0.03 -0.04 2.02 1.74 2jyeA5 GLN 22 HG2 -0.10 -0.03 -0.02 -0.04 2.40 2.21 2jyeA5 GLN 22 HG3 -0.13 0.05 0.15 -0.04 2.39 2.42 2jyeA5 GLN 22 HE21 -0.06 -0.09 -0.02 -0.04 6.97 6.77 2jyeA5 GLN 22 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 2jyeA5 SER 23 H -0.18 -0.07 0.23 -0.55 8.46 7.89 2jyeA5 SER 23 HA -0.24 0.09 0.36 -0.75 4.49 3.94 2jyeA5 SER 23 HB2 -0.13 0.21 -0.36 -0.04 3.95 3.63 2jyeA5 SER 23 HB3 -0.10 -0.00 -0.11 -0.04 3.93 3.68 2jyeA5 GLY 24 H -0.11 0.02 0.16 -0.55 8.43 7.94 2jyeA5 GLY 24 HA2 -0.06 0.10 0.40 -0.51 4.01 3.95 2jyeA5 GLY 24 HA3 -0.06 0.02 0.35 -0.51 4.01 3.81 2jyeA5 ALA 25 H -0.14 -0.03 -0.06 -0.55 8.40 7.62 2jyeA5 ALA 25 HA -0.08 0.19 0.36 -0.75 4.34 4.06 2jyeA5 ALA 25 HB3 0.06 0.03 -0.02 -0.04 1.41 1.44 2jyeA5 TRP 26 H 0.32 0.20 0.05 -0.55 7.97 7.99 2jyeA5 TRP 26 HA 0.02 0.13 0.63 -0.75 4.62 4.65 2jyeA5 TRP 26 HB2 0.01 0.00 -0.10 -0.04 3.23 3.10 2jyeA5 TRP 26 HB3 0.03 -0.01 -0.24 -0.04 3.23 2.96 2jyeA5 TRP 26 HD1 0.00 0.01 -0.11 -0.04 7.22 7.09 2jyeA5 TRP 26 HE1 0.00 0.07 -0.14 -0.04 10.20 10.09 2jyeA5 TRP 26 HE3 0.03 -0.07 -0.41 -0.04 7.59 7.10 2jyeA5 TRP 26 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 2jyeA5 TRP 26 HZ3 0.03 0.05 0.05 -0.04 7.13 7.22 2jyeA5 TRP 26 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 2jyeA5 GLY 27 H 0.26 0.61 0.14 -0.55 8.43 8.89 2jyeA5 GLY 27 HA2 0.12 0.17 0.91 -0.51 4.01 4.69 2jyeA5 GLY 27 HA3 0.11 0.07 0.25 -0.51 4.01 3.93 2jyeA5 CYS 28 H 0.11 0.15 0.13 -0.55 8.50 8.34 2jyeA5 CYS 28 HA 0.18 0.45 0.93 -0.75 4.58 5.39 2jyeA5 CYS 28 HB2 0.11 -0.02 0.14 -0.04 2.97 3.15 2jyeA5 CYS 28 HB3 0.27 0.01 -0.06 -0.04 2.97 3.15 2jyeA5 CYS 29 H 0.24 0.52 0.38 -0.55 8.50 9.09 2jyeA5 CYS 29 HA 0.17 0.21 0.89 -0.75 4.58 5.10 2jyeA5 CYS 29 HB2 0.24 -0.03 0.01 -0.04 2.97 3.15 2jyeA5 CYS 29 HB3 0.57 0.03 0.11 -0.04 2.97 3.65 2jyeA5 PRO 30 HA -0.45 0.33 0.57 -0.51 4.44 4.37 2jyeA5 PRO 30 HB2 -0.14 -0.02 0.24 -0.04 2.28 2.32 2jyeA5 PRO 30 HB3 -0.29 -0.00 0.10 -0.04 2.02 1.79 2jyeA5 PRO 30 HG2 0.02 -0.02 0.14 -0.04 2.03 2.14 2jyeA5 PRO 30 HG3 0.04 0.00 0.12 -0.04 2.03 2.15 2jyeA5 PRO 30 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 2jyeA5 PRO 30 HD3 0.15 0.24 0.19 -0.04 3.65 4.19 2jyeA5 PHE 31 H 0.09 0.63 0.35 -0.55 8.34 8.86 2jyeA5 PHE 31 HA -0.08 -0.02 0.49 -0.75 4.62 4.26 2jyeA5 PHE 31 HB2 -0.03 -0.24 0.20 -0.04 3.15 3.03 2jyeA5 PHE 31 HB3 -0.02 0.03 -0.44 -0.04 3.06 2.59 2jyeA5 PHE 31 HD2 0.01 -0.16 -0.18 -0.04 7.28 6.92 2jyeA5 PHE 31 HE2 0.05 -0.12 -0.08 -0.04 7.38 7.19 2jyeA5 PHE 31 HZ 0.05 -0.23 -0.30 -0.04 7.32 6.80 2jyeA5 THR 32 H -0.11 0.03 0.09 -0.55 8.28 7.74 2jyeA5 THR 32 HA -0.30 0.04 0.37 -0.75 4.39 3.74 2jyeA5 THR 32 HB -0.20 0.17 0.12 -0.04 4.32 4.38 2jyeA5 THR 32 HG23 -0.10 0.01 0.08 -0.04 1.22 1.16 2jyeA5 GLN 33 H -0.24 0.02 0.10 -0.55 8.47 7.80 2jyeA5 GLN 33 HA -0.32 0.26 0.77 -0.75 4.36 4.32 2jyeA5 GLN 33 HB2 -0.08 -0.00 0.07 -0.04 2.15 2.10 2jyeA5 GLN 33 HB3 -0.06 -0.14 0.18 -0.04 2.02 1.96 2jyeA5 GLN 33 HG2 -0.18 0.13 -0.27 -0.04 2.40 2.04 2jyeA5 GLN 33 HG3 -0.10 -0.02 -0.01 -0.04 2.39 2.21 2jyeA5 GLN 33 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.90 2jyeA5 GLN 33 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2jyeA5 ALA 34 H 0.00 0.10 0.10 -0.55 8.40 8.06 2jyeA5 ALA 34 HA 0.06 0.02 0.41 -0.75 4.34 4.08 2jyeA5 ALA 34 HB3 0.06 0.01 -0.01 -0.04 1.41 1.42 2jyeA5 VAL 35 H 0.11 0.24 0.14 -0.55 8.24 8.18 2jyeA5 VAL 35 HA 0.13 0.03 0.49 -0.75 4.13 4.02 2jyeA5 VAL 35 HB 0.18 -0.12 0.03 -0.04 2.12 2.17 2jyeA5 VAL 35 HG13 0.26 0.02 -0.06 -0.04 0.97 1.16 2jyeA5 VAL 35 HG23 0.36 0.01 -0.38 -0.04 0.95 0.91 2jyeA5 CYS 36 H 0.10 0.17 0.05 -0.55 8.50 8.26 2jyeA5 CYS 36 HA 0.07 0.02 0.15 -0.75 4.58 4.06 2jyeA5 CYS 36 HB2 0.12 0.17 0.03 -0.04 2.97 3.24 2jyeA5 CYS 36 HB3 0.12 0.11 0.17 -0.04 2.97 3.32 2jyeA5 CYS 37 H 0.05 -0.10 -0.50 -0.55 8.50 7.40 2jyeA5 CYS 37 HA 0.04 0.12 0.27 -0.75 4.58 4.26 2jyeA5 CYS 37 HB2 0.02 -0.13 -0.20 -0.04 2.97 2.62 2jyeA5 CYS 37 HB3 0.02 0.14 -0.17 -0.04 2.97 2.93 2jyeA5 GLU 38 H -0.00 -0.08 -0.09 -0.55 8.60 7.87 2jyeA5 GLU 38 HA -0.01 0.26 0.88 -0.75 4.29 4.66 2jyeA5 GLU 38 HB2 -0.03 0.16 0.08 -0.04 2.09 2.26 2jyeA5 GLU 38 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.97 2jyeA5 GLU 38 HG2 -0.00 0.02 -0.22 -0.04 2.34 2.10 2jyeA5 GLU 38 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.34 2jyeA5 ASP 39 H -0.04 -0.19 -0.14 -0.55 8.40 7.49 2jyeA5 ASP 39 HA -0.35 0.29 0.83 -0.75 4.63 4.65 2jyeA5 ASP 39 HB2 -0.03 -0.13 0.04 -0.04 2.71 2.55 2jyeA5 ASP 39 HB3 -0.11 0.05 0.12 -0.04 2.70 2.71 2jyeA5 HIS 40 H -0.23 0.12 0.03 -0.55 8.41 7.78 2jyeA5 HIS 40 HA 0.03 0.09 0.44 -0.75 4.63 4.43 2jyeA5 HIS 40 HB2 -0.04 0.01 -0.02 -0.04 3.26 3.17 2jyeA5 HIS 40 HB3 -0.01 0.15 -0.10 -0.04 3.20 3.21 2jyeA5 HIS 40 HD2 -0.02 0.03 -0.16 -0.04 6.97 6.78 2jyeA5 HIS 40 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2jyeA5 ILE 41 H 0.06 -0.27 0.11 -0.55 8.25 7.60 2jyeA5 ILE 41 HA 0.03 0.20 0.55 -0.75 4.18 4.20 2jyeA5 ILE 41 HB 0.11 -0.02 -0.31 -0.04 1.89 1.62 2jyeA5 ILE 41 HG12 0.02 0.27 0.29 -0.04 1.49 2.03 2jyeA5 ILE 41 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 2jyeA5 ILE 41 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 2jyeA5 ILE 41 HD13 -0.07 -0.03 0.13 -0.04 0.88 0.88 2jyeA5 HIS 42 H 0.09 -0.23 0.08 -0.55 8.41 7.80 2jyeA5 HIS 42 HA -0.02 0.26 0.86 -0.75 4.63 4.98 2jyeA5 HIS 42 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.17 2jyeA5 HIS 42 HB3 -0.03 -0.03 0.15 -0.04 3.20 3.24 2jyeA5 HIS 42 HD2 -0.05 -0.04 -0.08 -0.04 6.97 6.76 2jyeA5 HIS 42 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2jyeA5 CYS 43 H 0.04 0.28 -0.08 -0.55 8.50 8.20 2jyeA5 CYS 43 HA 0.05 -0.06 0.50 -0.75 4.58 4.31 2jyeA5 CYS 43 HB2 -0.09 0.13 0.10 -0.04 2.97 3.07 2jyeA5 CYS 43 HB3 0.13 -0.05 -0.04 -0.04 2.97 2.97 2jyeA5 CYS 44 H 0.03 -0.04 -1.05 -0.55 8.50 6.89 2jyeA5 CYS 44 HA -0.09 -0.02 0.24 -0.75 4.58 3.95 2jyeA5 CYS 44 HB2 -0.13 0.31 -0.20 -0.04 2.97 2.91 2jyeA5 CYS 44 HB3 0.01 0.01 -0.21 -0.04 2.97 2.74 2jyeA5 PRO 45 HA 0.02 0.03 0.30 -0.51 4.44 4.28 2jyeA5 PRO 45 HB2 0.43 0.05 -0.12 -0.04 2.28 2.61 2jyeA5 PRO 45 HB3 0.12 0.03 0.09 -0.04 2.02 2.21 2jyeA5 PRO 45 HG2 -0.13 0.05 0.02 -0.04 2.03 1.93 2jyeA5 PRO 45 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2jyeA5 PRO 45 HD2 -0.04 0.09 0.07 -0.04 3.68 3.75 2jyeA5 PRO 45 HD3 -0.13 0.05 0.12 -0.04 3.65 3.65 2jyeA5 ALA 46 H 0.04 0.07 0.13 -0.55 8.40 8.10 2jyeA5 ALA 46 HA 0.02 0.10 0.49 -0.75 4.34 4.20 2jyeA5 ALA 46 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2jyeA5 GLY 47 H 0.04 0.20 0.22 -0.55 8.43 8.34 2jyeA5 GLY 47 HA2 -0.19 -0.03 0.36 -0.51 4.01 3.65 2jyeA5 GLY 47 HA3 -0.56 0.19 0.85 -0.51 4.01 3.98 2jyeA5 PHE 48 H -0.05 0.45 -0.23 -0.55 8.34 7.96 2jyeA5 PHE 48 HA 0.04 0.22 0.88 -0.75 4.62 5.01 2jyeA5 PHE 48 HB2 -0.03 0.04 -0.23 -0.04 3.15 2.89 2jyeA5 PHE 48 HB3 0.00 -0.14 -0.38 -0.04 3.06 2.50 2jyeA5 PHE 48 HD2 -0.02 -0.11 -0.53 -0.04 7.28 6.58 2jyeA5 PHE 48 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.20 2jyeA5 PHE 48 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 2jyeA5 THR 49 H 0.20 0.29 0.40 -0.55 8.28 8.63 2jyeA5 THR 49 HA 0.24 0.34 0.87 -0.75 4.39 5.08 2jyeA5 THR 49 HB 0.19 0.03 -0.02 -0.04 4.32 4.48 2jyeA5 THR 49 HG23 0.10 0.01 0.07 -0.04 1.22 1.36 2jyeA5 CYS 50 H 0.14 0.50 0.19 -0.55 8.50 8.78 2jyeA5 CYS 50 HA 0.05 0.07 0.34 -0.75 4.58 4.29 2jyeA5 CYS 50 HB2 0.05 -0.02 -0.05 -0.04 2.97 2.90 2jyeA5 CYS 50 HB3 0.09 0.17 0.05 -0.04 2.97 3.24 2jyeA5 ASP 51 H 0.03 0.51 0.34 -0.55 8.40 8.74 2jyeA5 ASP 51 HA 0.05 0.26 0.76 -0.75 4.63 4.95 2jyeA5 ASP 51 HB2 0.04 0.11 0.06 -0.04 2.71 2.88 2jyeA5 ASP 51 HB3 0.07 -0.10 -0.01 -0.04 2.70 2.62 2jyeA5 THR 52 H 0.04 0.08 0.11 -0.55 8.28 7.96 2jyeA5 THR 52 HA 0.01 0.11 0.34 -0.75 4.39 4.09 2jyeA5 THR 52 HB -0.02 -0.00 0.17 -0.04 4.32 4.42 2jyeA5 THR 52 HG23 -0.05 0.04 0.06 -0.04 1.22 1.22 2jyeA5 GLN 53 H 0.02 -0.02 -0.81 -0.55 8.47 7.12 2jyeA5 GLN 53 HA 0.02 0.05 0.08 -0.75 4.36 3.75 2jyeA5 GLN 53 HB2 0.00 -0.08 -0.50 -0.04 2.15 1.53 2jyeA5 GLN 53 HB3 0.00 0.10 0.03 -0.04 2.02 2.11 2jyeA5 GLN 53 HG2 0.02 0.01 -0.08 -0.04 2.40 2.31 2jyeA5 GLN 53 HG3 0.01 0.04 -0.04 -0.04 2.39 2.37 2jyeA5 GLN 53 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 2jyeA5 GLN 53 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2jyeA5 LYS 54 H -0.00 0.02 -0.95 -0.55 8.42 6.93 2jyeA5 LYS 54 HA -0.01 0.23 0.71 -0.75 4.32 4.50 2jyeA5 LYS 54 HB2 -0.02 0.08 -0.01 -0.04 1.87 1.88 2jyeA5 LYS 54 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2jyeA5 LYS 54 HG2 -0.03 -0.01 -0.11 -0.04 1.46 1.27 2jyeA5 LYS 54 HG3 -0.02 -0.03 -0.52 -0.04 1.46 0.84 2jyeA5 LYS 54 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.55 2jyeA5 LYS 54 HD3 -0.02 0.05 0.04 -0.04 1.68 1.71 2jyeA5 LYS 54 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.85 2jyeA5 LYS 54 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2jyeA5 GLY 55 H -0.00 0.15 0.06 -0.55 8.43 8.09 2jyeA5 GLY 55 HA2 0.01 -0.05 0.17 -0.51 4.01 3.63 2jyeA5 GLY 55 HA3 -0.02 0.23 0.87 -0.51 4.01 4.59 2jyeA5 THR 56 H -0.00 0.21 0.23 -0.55 8.28 8.17 2jyeA5 THR 56 HA -0.04 0.17 0.66 -0.75 4.39 4.42 2jyeA5 THR 56 HB -0.00 -0.07 0.03 -0.04 4.32 4.23 2jyeA5 THR 56 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.12 2jyeA5 CYS 57 H -0.07 0.22 0.16 -0.55 8.50 8.26 2jyeA5 CYS 57 HA 0.04 0.46 0.59 -0.75 4.58 4.92 2jyeA5 CYS 57 HB2 -0.18 -0.02 0.18 -0.04 2.97 2.91 2jyeA5 CYS 57 HB3 -0.02 0.05 -0.06 -0.04 2.97 2.89 2jyeA5 GLU 58 H 0.12 0.47 0.41 -0.55 8.60 9.06 2jyeA5 GLU 58 HA 0.07 0.25 0.82 -0.75 4.29 4.67 2jyeA5 GLU 58 HB2 0.09 -0.15 -0.07 -0.04 2.09 1.92 2jyeA5 GLU 58 HB3 0.09 0.03 0.01 -0.04 1.99 2.07 2jyeA5 GLU 58 HG2 -0.03 0.20 -0.52 -0.04 2.34 1.95 2jyeA5 GLU 58 HG3 0.02 -0.00 -0.42 -0.04 2.34 1.90 2jyeA5 GLN 59 H 0.33 0.18 0.04 -0.55 8.47 8.48 2jyeA5 GLN 59 HA 0.05 0.34 0.56 -0.75 4.36 4.56 2jyeA5 GLN 59 HB2 0.02 0.06 0.20 -0.04 2.15 2.38 2jyeA5 GLN 59 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2jyeA5 GLN 59 HG2 0.17 -0.14 0.09 -0.04 2.40 2.48 2jyeA5 GLN 59 HG3 0.09 0.05 0.08 -0.04 2.39 2.56 2jyeA5 GLN 59 HE21 0.08 0.03 0.04 -0.04 6.97 7.08 2jyeA5 GLN 59 HE22 0.16 0.00 0.01 -0.04 7.69 7.83 2jyeA5 LYS 60 H 0.11 0.59 0.17 -0.55 8.42 8.74 2jyeA5 LYS 60 HA 0.06 -0.14 0.41 -0.75 4.32 3.90 2jyeA5 LYS 60 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 2jyeA5 LYS 60 HB3 0.02 -0.07 0.10 -0.04 1.79 1.80 2jyeA5 LYS 60 HG2 0.02 0.02 -0.08 -0.04 1.46 1.37 2jyeA5 LYS 60 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 2jyeA5 LYS 60 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2jyeA5 LYS 60 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 2jyeA5 LYS 60 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.98 2jyeA5 LYS 60 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2jyeA5 LEU 61 H 0.07 -0.03 0.02 -0.55 8.37 7.89 2jyeA5 LEU 61 HA 0.01 0.34 0.87 -0.75 4.35 4.82 2jyeA5 LEU 61 HB2 0.09 -0.10 -0.17 -0.04 1.64 1.42 2jyeA5 LEU 61 HB3 0.15 -0.00 -0.07 -0.04 1.64 1.67 2jyeA5 LEU 61 HG 0.06 0.04 0.07 -0.04 1.64 1.77 2jyeA5 LEU 61 HD13 0.06 0.03 -0.26 -0.04 0.93 0.72 2jyeA5 LEU 61 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2jyeA5 ALA 62 H 0.07 -0.27 0.14 -0.55 8.40 7.79 2jyeA5 ALA 62 HA 0.07 0.22 0.49 -0.75 4.34 4.38 2jyeA5 ALA 62 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.56 2jyeA5 ALA 63 H 0.07 -0.21 0.09 -0.55 8.40 7.80 2jyeA5 ALA 63 HA 0.07 0.08 0.37 -0.75 4.34 4.11 2jyeA5 ALA 63 HB3 0.11 0.07 -0.01 -0.04 1.41 1.53 2jyeA5 ALA 64 H 0.08 0.29 0.23 -0.55 8.40 8.46 2jyeA5 ALA 64 HA 0.05 0.04 0.64 -0.75 4.34 4.31 2jyeA5 ALA 64 HB3 0.04 0.03 0.01 -0.04 1.41 1.46 2jyeA5 LEU 65 H 0.06 -0.12 0.06 -0.55 8.37 7.82 2jyeA5 LEU 65 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 2jyeA5 LEU 65 HB2 0.01 -0.21 -0.34 -0.04 1.64 1.06 2jyeA5 LEU 65 HB3 0.01 0.25 0.06 -0.04 1.64 1.91 2jyeA5 LEU 65 HG -0.02 0.04 -0.09 -0.04 1.64 1.53 2jyeA5 LEU 65 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 2jyeA5 LEU 65 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 2jyeA5 GLU 66 H 0.04 0.05 0.10 -0.55 8.60 8.25 2jyeA5 GLU 66 HA -0.04 0.16 0.60 -0.75 4.29 4.26 2jyeA5 GLU 66 HB2 -0.00 -0.04 -0.38 -0.04 2.09 1.63 2jyeA5 GLU 66 HB3 -0.14 -0.05 -0.02 -0.04 1.99 1.75 2jyeA5 GLU 66 HG2 -0.04 0.16 0.12 -0.04 2.34 2.55 2jyeA5 GLU 66 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.18 2jyeA5 HIS 67 H 0.10 0.05 0.16 -0.55 8.41 8.18 2jyeA5 HIS 67 HA -0.00 0.09 0.47 -0.75 4.63 4.44 2jyeA5 HIS 67 HB2 -0.05 -0.10 0.14 -0.04 3.26 3.21 2jyeA5 HIS 67 HB3 -0.10 0.17 0.10 -0.04 3.20 3.33 2jyeA5 HIS 67 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 2jyeA5 HIS 67 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.63 2jyeA5 HIS 68 H 0.15 0.09 0.20 -0.55 8.41 8.30 2jyeA5 HIS 68 HA 0.07 0.16 0.78 -0.75 4.63 4.89 2jyeA5 HIS 68 HB2 0.02 -0.02 0.14 -0.04 3.26 3.36 2jyeA5 HIS 68 HB3 0.03 0.08 0.03 -0.04 3.20 3.29 2jyeA5 HIS 68 HD2 0.08 -0.03 0.14 -0.04 6.97 7.13 2jyeA5 HIS 68 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2jyeA5 HIS 69 H 0.40 0.14 0.17 -0.55 8.41 8.58 2jyeA5 HIS 69 HA 0.15 0.24 0.84 -0.75 4.63 5.11 2jyeA5 HIS 69 HB2 0.14 -0.01 -0.02 -0.04 3.26 3.33 2jyeA5 HIS 69 HB3 0.21 -0.09 0.09 -0.04 3.20 3.36 2jyeA5 HIS 69 HD2 0.00 -0.00 -0.21 -0.04 6.97 6.72 2jyeA5 HIS 69 HE1 0.04 0.03 -0.07 -0.04 7.75 7.70 2jyeA5 HIS 70 H 0.38 0.16 0.07 -0.55 8.41 8.48 2jyeA5 HIS 70 HA 0.12 0.20 0.79 -0.75 4.63 4.99 2jyeA5 HIS 70 HB2 0.09 -0.02 0.11 -0.04 3.26 3.41 2jyeA5 HIS 70 HB3 0.07 -0.00 0.26 -0.04 3.20 3.48 2jyeA5 HIS 70 HD2 0.03 -0.01 0.03 -0.04 6.97 6.96 2jyeA5 HIS 70 HE1 0.05 0.00 -0.01 -0.04 7.75 7.74 2jyeA5 HIS 71 H 0.26 0.32 -0.05 -0.55 8.41 8.39 2jyeA5 HIS 71 HA 0.02 0.21 0.87 -0.75 4.63 4.98 2jyeA5 HIS 71 HB2 0.11 -0.05 -0.08 -0.04 3.26 3.20 2jyeA5 HIS 71 HB3 0.05 0.07 0.02 -0.04 3.20 3.30 2jyeA5 HIS 71 HD2 0.06 -0.11 -0.25 -0.04 6.97 6.63 2jyeA5 HIS 71 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2jyeA5 HIS 72 H 0.18 0.26 0.04 -0.55 8.41 8.35 2jyeA5 HIS 72 HA 0.05 0.17 0.37 -0.75 4.63 4.46 2jyeA5 HIS 72 HB2 -0.07 0.01 -0.40 -0.04 3.26 2.76 2jyeA5 HIS 72 HB3 -0.02 0.00 0.01 -0.04 3.20 3.15 2jyeA5 HIS 72 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.86 2jyeA5 HIS 72 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71