============================================================================= 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 13.462 -5.728 2.056 -99.200 -91.000 TRP 26 1.040 8.835 7.808 -1.158 -99.200 -91.000 TRP6 26 1.020 7.101 7.282 -2.666 -99.200 -91.000 PHE 31 1.000 3.446 -6.147 -0.265 -99.200 -91.000 HIS 40 0.900 0.576 -2.552 10.480 -99.200 -91.000 HIS 42 0.900 3.624 -9.495 4.943 -99.200 -91.000 PHE 48 1.000 -8.438 -9.384 5.300 -99.200 -91.000 HIS 67 0.900 -15.915 13.060 10.073 -99.200 -91.000 HIS 68 0.900 -12.578 5.605 16.214 -99.200 -91.000 HIS 69 0.900 -20.252 5.832 17.263 -99.200 -91.000 HIS 70 0.900 -16.203 10.878 18.560 -99.200 -91.000 HIS 71 0.900 -19.067 4.037 24.368 -99.200 -91.000 HIS 72 0.900 -23.413 10.260 20.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA3 ALA 1 HA 0.00 -0.12 0.19 -0.75 4.34 3.66 2jyeA3 ALA 1 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 2jyeA3 MET 2 H -0.00 0.05 0.05 -0.55 8.47 8.02 2jyeA3 MET 2 HA -0.01 -0.03 0.38 -0.75 4.52 4.10 2jyeA3 MET 2 HB2 -0.01 -0.06 -0.10 -0.04 2.15 1.94 2jyeA3 MET 2 HB3 -0.00 0.18 0.15 -0.04 2.03 2.31 2jyeA3 MET 2 HG2 -0.01 0.01 -0.03 -0.04 2.63 2.56 2jyeA3 MET 2 HG3 -0.01 0.02 -0.03 -0.04 2.56 2.49 2jyeA3 MET 2 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2jyeA3 ASP 3 H -0.01 0.04 0.04 -0.55 8.40 7.93 2jyeA3 ASP 3 HA 0.01 0.14 0.73 -0.75 4.63 4.75 2jyeA3 ASP 3 HB2 -0.02 0.04 -0.18 -0.04 2.71 2.50 2jyeA3 ASP 3 HB3 -0.01 -0.00 -0.08 -0.04 2.70 2.57 2jyeA3 VAL 4 H 0.00 0.42 0.26 -0.55 8.24 8.37 2jyeA3 VAL 4 HA -0.04 0.03 0.64 -0.75 4.13 4.01 2jyeA3 VAL 4 HB -0.01 0.03 0.18 -0.04 2.12 2.29 2jyeA3 VAL 4 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.84 2jyeA3 VAL 4 HG23 0.01 0.04 0.08 -0.04 0.95 1.03 2jyeA3 LYS 5 H -0.07 0.21 0.19 -0.55 8.42 8.19 2jyeA3 LYS 5 HA -0.10 0.13 0.92 -0.75 4.32 4.51 2jyeA3 LYS 5 HB2 -0.08 0.00 0.11 -0.04 1.87 1.86 2jyeA3 LYS 5 HB3 -0.10 0.02 -0.06 -0.04 1.79 1.62 2jyeA3 LYS 5 HG2 -0.06 0.01 -0.31 -0.04 1.46 1.05 2jyeA3 LYS 5 HG3 -0.05 0.02 -0.09 -0.04 1.46 1.29 2jyeA3 LYS 5 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.50 2jyeA3 LYS 5 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.56 2jyeA3 LYS 5 HE2 -0.05 -0.03 -0.11 -0.04 2.99 2.75 2jyeA3 LYS 5 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 2jyeA3 CYS 6 H -0.20 0.19 0.19 -0.55 8.50 8.13 2jyeA3 CYS 6 HA -0.45 0.25 0.95 -0.75 4.58 4.58 2jyeA3 CYS 6 HB2 -0.37 -0.02 -0.01 -0.04 2.97 2.52 2jyeA3 CYS 6 HB3 -1.23 -0.07 -0.10 -0.04 2.97 1.53 2jyeA3 ASP 7 H -0.25 0.14 0.25 -0.55 8.40 8.00 2jyeA3 ASP 7 HA -0.14 0.30 0.81 -0.75 4.63 4.85 2jyeA3 ASP 7 HB2 -0.18 0.03 -0.14 -0.04 2.71 2.38 2jyeA3 ASP 7 HB3 0.04 -0.20 0.05 -0.04 2.70 2.55 2jyeA3 MET 8 H 0.00 0.20 0.09 -0.55 8.47 8.21 2jyeA3 MET 8 HA -0.03 0.21 0.58 -0.75 4.52 4.53 2jyeA3 MET 8 HB2 -0.00 0.05 0.20 -0.04 2.15 2.35 2jyeA3 MET 8 HB3 -0.01 0.03 0.08 -0.04 2.03 2.08 2jyeA3 MET 8 HG2 0.02 0.02 0.06 -0.04 2.63 2.69 2jyeA3 MET 8 HG3 0.03 -0.07 0.02 -0.04 2.56 2.49 2jyeA3 MET 8 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 2jyeA3 GLU 9 H -0.01 0.03 -0.81 -0.55 8.60 7.27 2jyeA3 GLU 9 HA 0.00 0.16 0.48 -0.75 4.29 4.17 2jyeA3 GLU 9 HB2 0.03 0.07 -0.33 -0.04 2.09 1.82 2jyeA3 GLU 9 HB3 0.05 -0.07 -0.10 -0.04 1.99 1.83 2jyeA3 GLU 9 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 2jyeA3 GLU 9 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 2jyeA3 VAL 10 H 0.01 -0.14 -0.01 -0.55 8.24 7.55 2jyeA3 VAL 10 HA 0.01 0.20 0.66 -0.75 4.13 4.24 2jyeA3 VAL 10 HB -0.02 -0.17 0.08 -0.04 2.12 1.97 2jyeA3 VAL 10 HG13 0.06 0.04 -0.28 -0.04 0.97 0.75 2jyeA3 VAL 10 HG23 0.19 0.05 -0.08 -0.04 0.95 1.06 2jyeA3 SER 11 H -0.04 0.22 0.04 -0.55 8.46 8.13 2jyeA3 SER 11 HA -0.07 0.17 0.85 -0.75 4.49 4.69 2jyeA3 SER 11 HB2 -0.08 0.01 0.05 -0.04 3.95 3.89 2jyeA3 SER 11 HB3 -0.06 0.03 -0.08 -0.04 3.93 3.78 2jyeA3 CYS 12 H -0.06 0.35 -0.01 -0.55 8.50 8.24 2jyeA3 CYS 12 HA -0.18 0.18 0.76 -0.75 4.58 4.59 2jyeA3 CYS 12 HB2 0.03 0.02 -0.07 -0.04 2.97 2.91 2jyeA3 CYS 12 HB3 0.15 -0.05 -0.28 -0.04 2.97 2.75 2jyeA3 PRO 13 HA 0.01 -0.09 0.48 -0.51 4.44 4.33 2jyeA3 PRO 13 HB2 0.04 -0.07 0.15 -0.04 2.28 2.36 2jyeA3 PRO 13 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 2jyeA3 PRO 13 HG2 -0.05 0.14 -0.08 -0.04 2.03 1.99 2jyeA3 PRO 13 HG3 -0.17 0.02 0.01 -0.04 2.03 1.85 2jyeA3 PRO 13 HD2 -0.81 0.06 0.13 -0.04 3.68 3.02 2jyeA3 PRO 13 HD3 -0.26 0.40 0.02 -0.04 3.65 3.77 2jyeA3 ASP 14 H 0.08 0.12 0.07 -0.55 8.40 8.12 2jyeA3 ASP 14 HA 0.06 0.05 0.47 -0.75 4.63 4.46 2jyeA3 ASP 14 HB2 0.06 0.04 0.16 -0.04 2.71 2.92 2jyeA3 ASP 14 HB3 0.06 -0.03 0.00 -0.04 2.70 2.69 2jyeA3 GLY 15 H 0.03 0.14 0.24 -0.55 8.43 8.29 2jyeA3 GLY 15 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2jyeA3 GLY 15 HA3 -0.12 0.08 0.52 -0.51 4.01 3.98 2jyeA3 TYR 16 H 0.15 0.39 -0.11 -0.55 8.29 8.17 2jyeA3 TYR 16 HA 0.06 0.22 0.84 -0.75 4.56 4.92 2jyeA3 TYR 16 HB2 0.01 0.15 -0.31 -0.04 3.06 2.87 2jyeA3 TYR 16 HB3 0.02 -0.15 -0.12 -0.04 2.98 2.69 2jyeA3 TYR 16 HD2 0.01 0.03 -0.49 -0.04 7.15 6.66 2jyeA3 TYR 16 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 2jyeA3 THR 17 H 0.22 0.17 0.26 -0.55 8.28 8.39 2jyeA3 THR 17 HA 0.08 0.16 0.98 -0.75 4.39 4.87 2jyeA3 THR 17 HB 0.35 -0.04 0.12 -0.04 4.32 4.70 2jyeA3 THR 17 HG23 0.14 0.01 -0.09 -0.04 1.22 1.24 2jyeA3 CYS 18 H 0.06 0.19 0.13 -0.55 8.50 8.33 2jyeA3 CYS 18 HA 0.13 0.44 1.03 -0.75 4.58 5.42 2jyeA3 CYS 18 HB2 -0.06 -0.12 -0.06 -0.04 2.97 2.69 2jyeA3 CYS 18 HB3 -0.03 0.05 -0.09 -0.04 2.97 2.86 2jyeA3 CYS 19 H 0.26 0.62 0.32 -0.55 8.50 9.15 2jyeA3 CYS 19 HA 0.55 0.07 0.73 -0.75 4.58 5.17 2jyeA3 CYS 19 HB2 0.19 0.01 -0.32 -0.04 2.97 2.82 2jyeA3 CYS 19 HB3 0.14 0.07 -0.03 -0.04 2.97 3.10 2jyeA3 ARG 20 H 0.08 0.13 0.12 -0.55 8.46 8.23 2jyeA3 ARG 20 HA -0.44 0.14 0.51 -0.75 4.34 3.79 2jyeA3 ARG 20 HB2 -0.34 0.02 0.08 -0.04 1.90 1.63 2jyeA3 ARG 20 HB3 -0.42 -0.11 -0.03 -0.04 1.80 1.20 2jyeA3 ARG 20 HG2 -2.91 -0.05 -0.03 -0.04 1.67 -1.36 2jyeA3 ARG 20 HG3 -0.93 0.05 -0.03 -0.04 1.67 0.72 2jyeA3 ARG 20 HD2 -0.68 -0.14 -0.17 -0.04 3.22 2.18 2jyeA3 ARG 20 HD3 -1.76 -0.07 -0.46 -0.04 3.22 0.89 2jyeA3 LEU 21 H -0.19 0.38 0.24 -0.55 8.37 8.25 2jyeA3 LEU 21 HA -0.06 0.47 0.80 -0.75 4.35 4.81 2jyeA3 LEU 21 HB2 -0.07 -0.15 0.11 -0.04 1.64 1.49 2jyeA3 LEU 21 HB3 -0.05 0.01 0.02 -0.04 1.64 1.57 2jyeA3 LEU 21 HG -0.01 0.13 -0.26 -0.04 1.64 1.45 2jyeA3 LEU 21 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.62 2jyeA3 LEU 21 HD23 -0.05 0.09 -0.11 -0.04 0.89 0.77 2jyeA3 GLN 22 H -0.08 0.13 0.10 -0.55 8.47 8.07 2jyeA3 GLN 22 HA -0.06 0.27 0.67 -0.75 4.36 4.49 2jyeA3 GLN 22 HB2 -0.05 0.07 0.20 -0.04 2.15 2.33 2jyeA3 GLN 22 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 2jyeA3 GLN 22 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 2jyeA3 GLN 22 HG3 -0.07 -0.24 0.02 -0.04 2.39 2.06 2jyeA3 GLN 22 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2jyeA3 GLN 22 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 2jyeA3 SER 23 H -0.15 0.13 -0.75 -0.55 8.46 7.14 2jyeA3 SER 23 HA -0.23 0.02 0.20 -0.75 4.49 3.73 2jyeA3 SER 23 HB2 -0.09 -0.01 -0.36 -0.04 3.95 3.45 2jyeA3 SER 23 HB3 -0.09 0.13 0.12 -0.04 3.93 4.05 2jyeA3 GLY 24 H -0.14 -0.16 -0.66 -0.55 8.43 6.92 2jyeA3 GLY 24 HA2 -0.10 0.25 0.83 -0.51 4.01 4.48 2jyeA3 GLY 24 HA3 -0.08 0.04 0.20 -0.51 4.01 3.67 2jyeA3 ALA 25 H -0.21 -0.07 0.04 -0.55 8.40 7.61 2jyeA3 ALA 25 HA -0.17 0.14 0.36 -0.75 4.34 3.92 2jyeA3 ALA 25 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.36 2jyeA3 TRP 26 H 0.20 0.15 0.09 -0.55 7.97 7.86 2jyeA3 TRP 26 HA -0.00 0.14 0.60 -0.75 4.62 4.61 2jyeA3 TRP 26 HB2 -0.00 -0.05 -0.06 -0.04 3.23 3.08 2jyeA3 TRP 26 HB3 0.00 0.04 -0.13 -0.04 3.23 3.11 2jyeA3 TRP 26 HD1 -0.00 -0.04 -0.07 -0.04 7.22 7.06 2jyeA3 TRP 26 HE1 -0.00 0.05 -0.12 -0.04 10.20 10.09 2jyeA3 TRP 26 HE3 0.01 -0.08 -0.33 -0.04 7.59 7.15 2jyeA3 TRP 26 HZ2 0.00 0.04 -0.06 -0.04 7.44 7.38 2jyeA3 TRP 26 HZ3 0.01 0.05 0.02 -0.04 7.13 7.17 2jyeA3 TRP 26 HH2 0.01 0.04 -0.02 -0.04 7.19 7.18 2jyeA3 GLY 27 H 0.27 0.41 0.13 -0.55 8.43 8.69 2jyeA3 GLY 27 HA2 0.09 0.13 0.86 -0.51 4.01 4.58 2jyeA3 GLY 27 HA3 0.06 0.12 0.22 -0.51 4.01 3.90 2jyeA3 CYS 28 H 0.06 0.15 0.10 -0.55 8.50 8.26 2jyeA3 CYS 28 HA 0.13 0.48 0.99 -0.75 4.58 5.43 2jyeA3 CYS 28 HB2 0.05 -0.01 0.12 -0.04 2.97 3.09 2jyeA3 CYS 28 HB3 0.19 0.04 -0.06 -0.04 2.97 3.10 2jyeA3 CYS 29 H 0.16 0.64 0.36 -0.55 8.50 9.11 2jyeA3 CYS 29 HA -0.05 0.21 0.86 -0.75 4.58 4.84 2jyeA3 CYS 29 HB2 -0.01 0.07 -0.03 -0.04 2.97 2.96 2jyeA3 CYS 29 HB3 0.26 -0.05 0.07 -0.04 2.97 3.22 2jyeA3 PRO 30 HA -0.40 0.44 0.66 -0.51 4.44 4.63 2jyeA3 PRO 30 HB2 -0.19 0.00 0.27 -0.04 2.28 2.31 2jyeA3 PRO 30 HB3 -0.40 0.00 0.12 -0.04 2.02 1.70 2jyeA3 PRO 30 HG2 -0.23 0.01 0.12 -0.04 2.03 1.89 2jyeA3 PRO 30 HG3 -0.08 0.02 0.09 -0.04 2.03 2.02 2jyeA3 PRO 30 HD2 -0.22 0.01 0.15 -0.04 3.68 3.59 2jyeA3 PRO 30 HD3 -0.01 0.23 0.17 -0.04 3.65 4.00 2jyeA3 PHE 31 H 0.22 0.60 0.12 -0.55 8.34 8.72 2jyeA3 PHE 31 HA -0.06 0.09 0.48 -0.75 4.62 4.37 2jyeA3 PHE 31 HB2 0.04 -0.05 0.14 -0.04 3.15 3.24 2jyeA3 PHE 31 HB3 -0.29 0.02 -0.43 -0.04 3.06 2.32 2jyeA3 PHE 31 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.12 2jyeA3 PHE 31 HE2 0.01 0.00 0.00 -0.04 7.38 7.35 2jyeA3 PHE 31 HZ 0.01 -0.15 0.18 -0.04 7.32 7.32 2jyeA3 THR 32 H -0.24 0.13 0.10 -0.55 8.28 7.72 2jyeA3 THR 32 HA -0.29 0.08 0.59 -0.75 4.39 4.02 2jyeA3 THR 32 HB -0.26 0.06 -0.04 -0.04 4.32 4.03 2jyeA3 THR 32 HG23 -0.12 0.00 0.03 -0.04 1.22 1.10 2jyeA3 GLN 33 H -0.28 0.12 0.15 -0.55 8.47 7.92 2jyeA3 GLN 33 HA -0.27 0.00 0.33 -0.75 4.36 3.67 2jyeA3 GLN 33 HB2 -0.09 0.03 0.18 -0.04 2.15 2.22 2jyeA3 GLN 33 HB3 -0.10 -0.02 0.18 -0.04 2.02 2.03 2jyeA3 GLN 33 HG2 -0.02 0.03 -0.18 -0.04 2.40 2.18 2jyeA3 GLN 33 HG3 0.01 0.01 -0.00 -0.04 2.39 2.36 2jyeA3 GLN 33 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 2jyeA3 GLN 33 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2jyeA3 ALA 34 H -0.05 0.15 0.19 -0.55 8.40 8.14 2jyeA3 ALA 34 HA 0.01 0.05 0.62 -0.75 4.34 4.27 2jyeA3 ALA 34 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 2jyeA3 VAL 35 H 0.67 0.20 0.20 -0.55 8.24 8.76 2jyeA3 VAL 35 HA 0.15 0.16 0.88 -0.75 4.13 4.57 2jyeA3 VAL 35 HB 0.05 0.05 -0.04 -0.04 2.12 2.15 2jyeA3 VAL 35 HG13 0.08 -0.01 0.02 -0.04 0.97 1.01 2jyeA3 VAL 35 HG23 0.25 0.10 0.03 -0.04 0.95 1.28 2jyeA3 CYS 36 H 0.05 0.02 0.03 -0.55 8.50 8.06 2jyeA3 CYS 36 HA 0.03 0.15 0.66 -0.75 4.58 4.67 2jyeA3 CYS 36 HB2 0.03 -0.12 0.15 -0.04 2.97 2.99 2jyeA3 CYS 36 HB3 0.07 0.09 -0.02 -0.04 2.97 3.06 2jyeA3 CYS 37 H 0.01 0.03 0.14 -0.55 8.50 8.13 2jyeA3 CYS 37 HA -0.01 -0.00 0.32 -0.75 4.58 4.13 2jyeA3 CYS 37 HB2 -0.02 0.16 0.19 -0.04 2.97 3.26 2jyeA3 CYS 37 HB3 0.02 -0.13 0.13 -0.04 2.97 2.95 2jyeA3 GLU 38 H -0.01 0.02 0.14 -0.55 8.60 8.20 2jyeA3 GLU 38 HA -0.07 0.08 0.47 -0.75 4.29 4.01 2jyeA3 GLU 38 HB2 0.07 0.05 0.06 -0.04 2.09 2.23 2jyeA3 GLU 38 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 2jyeA3 GLU 38 HG2 -0.00 -0.03 -0.16 -0.04 2.34 2.11 2jyeA3 GLU 38 HG3 0.04 0.06 -0.06 -0.04 2.34 2.33 2jyeA3 ASP 39 H -0.13 0.15 0.06 -0.55 8.40 7.94 2jyeA3 ASP 39 HA -0.34 0.16 0.84 -0.75 4.63 4.54 2jyeA3 ASP 39 HB2 -0.08 -0.06 -0.02 -0.04 2.71 2.51 2jyeA3 ASP 39 HB3 -0.07 0.02 0.01 -0.04 2.70 2.62 2jyeA3 HIS 40 H -0.54 -0.01 0.12 -0.55 8.41 7.44 2jyeA3 HIS 40 HA -0.01 0.22 0.85 -0.75 4.63 4.94 2jyeA3 HIS 40 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.21 2jyeA3 HIS 40 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 2jyeA3 HIS 40 HD2 -0.02 -0.11 0.09 -0.04 6.97 6.88 2jyeA3 HIS 40 HE1 -0.02 0.07 0.01 -0.04 7.75 7.76 2jyeA3 ILE 41 H -0.01 -0.18 0.24 -0.55 8.25 7.75 2jyeA3 ILE 41 HA 0.05 0.15 0.51 -0.75 4.18 4.14 2jyeA3 ILE 41 HB 0.11 -0.03 -0.36 -0.04 1.89 1.58 2jyeA3 ILE 41 HG12 0.05 0.13 0.19 -0.04 1.49 1.82 2jyeA3 ILE 41 HG13 0.03 -0.04 0.02 -0.04 1.21 1.18 2jyeA3 ILE 41 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.77 2jyeA3 ILE 41 HD13 0.06 -0.00 0.10 -0.04 0.88 0.99 2jyeA3 HIS 42 H 0.07 -0.00 0.26 -0.55 8.41 8.20 2jyeA3 HIS 42 HA -0.18 0.17 0.43 -0.75 4.63 4.29 2jyeA3 HIS 42 HB2 -0.05 -0.04 -0.47 -0.04 3.26 2.66 2jyeA3 HIS 42 HB3 -0.10 0.02 -0.26 -0.04 3.20 2.81 2jyeA3 HIS 42 HD2 -0.11 0.15 -0.07 -0.04 6.97 6.90 2jyeA3 HIS 42 HE1 -0.01 0.05 0.07 -0.04 7.75 7.82 2jyeA3 CYS 43 H -0.58 0.22 -0.01 -0.55 8.50 7.58 2jyeA3 CYS 43 HA -0.21 0.20 0.67 -0.75 4.58 4.48 2jyeA3 CYS 43 HB2 -1.61 0.01 0.09 -0.04 2.97 1.42 2jyeA3 CYS 43 HB3 -0.35 -0.16 -0.09 -0.04 2.97 2.33 2jyeA3 CYS 44 H 0.02 0.23 -0.23 -0.55 8.50 7.97 2jyeA3 CYS 44 HA 0.02 -0.04 0.26 -0.75 4.58 4.06 2jyeA3 CYS 44 HB2 0.09 0.27 0.04 -0.04 2.97 3.32 2jyeA3 CYS 44 HB3 0.13 0.02 -0.07 -0.04 2.97 3.02 2jyeA3 PRO 45 HA -0.15 0.11 0.24 -0.51 4.44 4.13 2jyeA3 PRO 45 HB2 -0.92 -0.12 0.09 -0.04 2.28 1.29 2jyeA3 PRO 45 HB3 -0.45 0.07 0.10 -0.04 2.02 1.71 2jyeA3 PRO 45 HG2 -1.40 0.04 -0.03 -0.04 2.03 0.60 2jyeA3 PRO 45 HG3 -0.41 0.07 0.00 -0.04 2.03 1.65 2jyeA3 PRO 45 HD2 -0.16 0.04 -0.05 -0.04 3.68 3.47 2jyeA3 PRO 45 HD3 -0.14 0.09 0.08 -0.04 3.65 3.65 2jyeA3 ALA 46 H -0.10 0.06 0.06 -0.55 8.40 7.87 2jyeA3 ALA 46 HA 0.08 0.13 0.36 -0.75 4.34 4.16 2jyeA3 ALA 46 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 2jyeA3 GLY 47 H 0.40 0.04 -0.07 -0.55 8.43 8.25 2jyeA3 GLY 47 HA2 0.15 0.35 0.80 -0.51 4.01 4.80 2jyeA3 GLY 47 HA3 0.11 -0.03 0.31 -0.51 4.01 3.89 2jyeA3 PHE 48 H 0.47 0.20 -0.56 -0.55 8.34 7.91 2jyeA3 PHE 48 HA 0.02 0.33 0.61 -0.75 4.62 4.82 2jyeA3 PHE 48 HB2 0.03 -0.01 -0.18 -0.04 3.15 2.94 2jyeA3 PHE 48 HB3 0.02 -0.05 -0.52 -0.04 3.06 2.47 2jyeA3 PHE 48 HD2 0.01 -0.01 -0.33 -0.04 7.28 6.91 2jyeA3 PHE 48 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2jyeA3 PHE 48 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 2jyeA3 THR 49 H 0.06 0.77 0.21 -0.55 8.28 8.77 2jyeA3 THR 49 HA 0.08 0.16 0.78 -0.75 4.39 4.66 2jyeA3 THR 49 HB 0.03 -0.11 0.07 -0.04 4.32 4.27 2jyeA3 THR 49 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 2jyeA3 CYS 50 H 0.06 0.18 0.03 -0.55 8.50 8.22 2jyeA3 CYS 50 HA 0.06 0.23 -0.48 -0.75 4.58 3.63 2jyeA3 CYS 50 HB2 0.04 -0.13 -0.22 -0.04 2.97 2.61 2jyeA3 CYS 50 HB3 0.06 0.16 -0.30 -0.04 2.97 2.85 2jyeA3 ASP 51 H 0.03 0.41 0.20 -0.55 8.40 8.50 2jyeA3 ASP 51 HA 0.01 0.11 0.71 -0.75 4.63 4.71 2jyeA3 ASP 51 HB2 0.00 -0.21 0.22 -0.04 2.71 2.68 2jyeA3 ASP 51 HB3 0.01 0.28 0.25 -0.04 2.70 3.20 2jyeA3 THR 52 H -0.00 0.21 0.21 -0.55 8.28 8.15 2jyeA3 THR 52 HA -0.01 0.08 0.33 -0.75 4.39 4.03 2jyeA3 THR 52 HB -0.01 0.03 0.13 -0.04 4.32 4.43 2jyeA3 THR 52 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2jyeA3 GLN 53 H -0.02 -0.02 -0.52 -0.55 8.47 7.37 2jyeA3 GLN 53 HA -0.03 0.09 0.34 -0.75 4.36 4.01 2jyeA3 GLN 53 HB2 -0.03 0.19 0.03 -0.04 2.15 2.30 2jyeA3 GLN 53 HB3 -0.04 -0.05 -0.07 -0.04 2.02 1.81 2jyeA3 GLN 53 HG2 -0.07 0.02 -0.10 -0.04 2.40 2.20 2jyeA3 GLN 53 HG3 -0.03 0.00 0.04 -0.04 2.39 2.36 2jyeA3 GLN 53 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2jyeA3 GLN 53 HE22 0.04 -0.05 -0.43 -0.04 7.69 7.22 2jyeA3 LYS 54 H -0.01 0.23 -0.24 -0.55 8.42 7.84 2jyeA3 LYS 54 HA -0.01 0.14 0.32 -0.75 4.32 4.01 2jyeA3 LYS 54 HB2 -0.04 0.07 -0.45 -0.04 1.87 1.42 2jyeA3 LYS 54 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.65 2jyeA3 LYS 54 HG2 -0.01 0.02 0.12 -0.04 1.46 1.55 2jyeA3 LYS 54 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 2jyeA3 LYS 54 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2jyeA3 LYS 54 HD3 0.00 -0.03 0.08 -0.04 1.68 1.70 2jyeA3 LYS 54 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2jyeA3 LYS 54 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2jyeA3 GLY 55 H 0.00 0.30 0.04 -0.55 8.43 8.23 2jyeA3 GLY 55 HA2 0.03 -0.01 0.12 -0.51 4.01 3.63 2jyeA3 GLY 55 HA3 0.05 -0.06 0.38 -0.51 4.01 3.87 2jyeA3 THR 56 H 0.02 0.19 -0.06 -0.55 8.28 7.88 2jyeA3 THR 56 HA 0.02 0.21 0.59 -0.75 4.39 4.46 2jyeA3 THR 56 HB 0.01 -0.13 0.19 -0.04 4.32 4.35 2jyeA3 THR 56 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 2jyeA3 CYS 57 H 0.06 0.27 0.15 -0.55 8.50 8.42 2jyeA3 CYS 57 HA 0.12 0.23 -0.18 -0.75 4.58 3.99 2jyeA3 CYS 57 HB2 0.08 -0.01 0.05 -0.04 2.97 3.05 2jyeA3 CYS 57 HB3 0.18 0.03 -0.30 -0.04 2.97 2.84 2jyeA3 GLU 58 H 0.12 0.47 0.20 -0.55 8.60 8.85 2jyeA3 GLU 58 HA 0.32 0.12 0.76 -0.75 4.29 4.73 2jyeA3 GLU 58 HB2 0.01 0.08 -0.05 -0.04 2.09 2.09 2jyeA3 GLU 58 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 2jyeA3 GLU 58 HG2 0.07 -0.08 -0.85 -0.04 2.34 1.44 2jyeA3 GLU 58 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.16 2jyeA3 GLN 59 H -0.32 0.10 0.11 -0.55 8.47 7.80 2jyeA3 GLN 59 HA -1.01 -0.07 0.34 -0.75 4.36 2.87 2jyeA3 GLN 59 HB2 -0.21 0.03 0.12 -0.04 2.15 2.05 2jyeA3 GLN 59 HB3 -0.31 0.01 0.04 -0.04 2.02 1.73 2jyeA3 GLN 59 HG2 -0.61 -0.06 0.10 -0.04 2.40 1.79 2jyeA3 GLN 59 HG3 -0.15 0.03 0.08 -0.04 2.39 2.31 2jyeA3 GLN 59 HE21 0.13 -0.01 0.01 -0.04 6.97 7.07 2jyeA3 GLN 59 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 2jyeA3 LYS 60 H -0.28 0.14 0.26 -0.55 8.42 7.99 2jyeA3 LYS 60 HA -0.07 0.06 0.44 -0.75 4.32 4.00 2jyeA3 LYS 60 HB2 -0.10 0.11 -0.36 -0.04 1.87 1.48 2jyeA3 LYS 60 HB3 -0.05 -0.01 0.23 -0.04 1.79 1.91 2jyeA3 LYS 60 HG2 -0.04 0.00 0.05 -0.04 1.46 1.43 2jyeA3 LYS 60 HG3 -0.05 0.02 0.12 -0.04 1.46 1.50 2jyeA3 LYS 60 HD2 -0.11 -0.10 -0.09 -0.04 1.69 1.35 2jyeA3 LYS 60 HD3 -0.07 0.03 -0.07 -0.04 1.68 1.53 2jyeA3 LYS 60 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 2jyeA3 LYS 60 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2jyeA3 LEU 61 H -0.03 0.07 0.19 -0.55 8.37 8.05 2jyeA3 LEU 61 HA -0.00 0.07 0.61 -0.75 4.35 4.27 2jyeA3 LEU 61 HB2 0.00 -0.14 0.12 -0.04 1.64 1.58 2jyeA3 LEU 61 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 2jyeA3 LEU 61 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2jyeA3 LEU 61 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 2jyeA3 LEU 61 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 2jyeA3 ALA 62 H 0.00 0.03 0.15 -0.55 8.40 8.03 2jyeA3 ALA 62 HA -0.01 0.30 0.82 -0.75 4.34 4.70 2jyeA3 ALA 62 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 2jyeA3 ALA 63 H 0.00 0.01 0.02 -0.55 8.40 7.88 2jyeA3 ALA 63 HA 0.00 0.01 0.29 -0.75 4.34 3.89 2jyeA3 ALA 63 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 2jyeA3 ALA 64 H 0.00 -0.12 -0.37 -0.55 8.40 7.37 2jyeA3 ALA 64 HA -0.00 -0.25 0.41 -0.75 4.34 3.74 2jyeA3 ALA 64 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2jyeA3 LEU 65 H -0.00 -0.10 0.08 -0.55 8.37 7.81 2jyeA3 LEU 65 HA 0.00 0.18 0.41 -0.75 4.35 4.18 2jyeA3 LEU 65 HB2 -0.00 -0.15 0.07 -0.04 1.64 1.52 2jyeA3 LEU 65 HB3 0.02 0.10 -0.04 -0.04 1.64 1.67 2jyeA3 LEU 65 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 2jyeA3 LEU 65 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2jyeA3 LEU 65 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 2jyeA3 GLU 66 H 0.01 0.25 0.20 -0.55 8.60 8.52 2jyeA3 GLU 66 HA -0.07 0.08 0.82 -0.75 4.29 4.37 2jyeA3 GLU 66 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 2jyeA3 GLU 66 HB3 -0.22 -0.04 0.02 -0.04 1.99 1.71 2jyeA3 GLU 66 HG2 -0.10 -0.06 -0.02 -0.04 2.34 2.12 2jyeA3 GLU 66 HG3 -0.05 0.12 -0.54 -0.04 2.34 1.84 2jyeA3 HIS 67 H -0.14 0.10 0.08 -0.55 8.41 7.89 2jyeA3 HIS 67 HA 0.04 -0.03 0.40 -0.75 4.63 4.29 2jyeA3 HIS 67 HB2 0.02 0.21 -0.07 -0.04 3.26 3.38 2jyeA3 HIS 67 HB3 0.01 0.03 0.02 -0.04 3.20 3.22 2jyeA3 HIS 67 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 2jyeA3 HIS 67 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2jyeA3 HIS 68 H 0.18 0.06 0.08 -0.55 8.41 8.19 2jyeA3 HIS 68 HA 0.00 0.09 0.52 -0.75 4.63 4.49 2jyeA3 HIS 68 HB2 0.02 -0.04 0.03 -0.04 3.26 3.24 2jyeA3 HIS 68 HB3 0.01 -0.00 0.01 -0.04 3.20 3.18 2jyeA3 HIS 68 HD2 0.01 -0.04 0.07 -0.04 6.97 6.96 2jyeA3 HIS 68 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.71 2jyeA3 HIS 69 H -0.14 0.10 0.16 -0.55 8.41 7.98 2jyeA3 HIS 69 HA -0.44 0.06 0.58 -0.75 4.63 4.08 2jyeA3 HIS 69 HB2 -0.15 0.01 0.12 -0.04 3.26 3.20 2jyeA3 HIS 69 HB3 -0.25 0.01 0.09 -0.04 3.20 3.00 2jyeA3 HIS 69 HD2 -0.08 0.01 0.00 -0.04 6.97 6.86 2jyeA3 HIS 69 HE1 -0.05 -0.06 -0.01 -0.04 7.75 7.59 2jyeA3 HIS 70 H -0.94 0.07 0.08 -0.55 8.41 7.08 2jyeA3 HIS 70 HA -0.22 0.22 0.80 -0.75 4.63 4.67 2jyeA3 HIS 70 HB2 -0.32 0.03 0.08 -0.04 3.26 3.02 2jyeA3 HIS 70 HB3 -0.15 0.00 0.16 -0.04 3.20 3.17 2jyeA3 HIS 70 HD2 -0.08 0.01 -0.18 -0.04 6.97 6.67 2jyeA3 HIS 70 HE1 -0.07 -0.03 -0.00 -0.04 7.75 7.60 2jyeA3 HIS 71 H 0.02 0.19 0.13 -0.55 8.41 8.21 2jyeA3 HIS 71 HA -0.00 0.16 0.92 -0.75 4.63 4.96 2jyeA3 HIS 71 HB2 -0.02 -0.05 0.00 -0.04 3.26 3.16 2jyeA3 HIS 71 HB3 -0.02 0.04 -0.03 -0.04 3.20 3.15 2jyeA3 HIS 71 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 2jyeA3 HIS 71 HE1 0.04 -0.02 0.01 -0.04 7.75 7.74 2jyeA3 HIS 72 H 0.22 0.16 0.03 -0.55 8.41 8.27 2jyeA3 HIS 72 HA 0.04 0.23 0.65 -0.75 4.63 4.79 2jyeA3 HIS 72 HB2 0.06 0.01 0.06 -0.04 3.26 3.35 2jyeA3 HIS 72 HB3 0.04 0.03 0.06 -0.04 3.20 3.29 2jyeA3 HIS 72 HD2 0.01 0.02 0.00 -0.04 6.97 6.95 2jyeA3 HIS 72 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62