============================================================================= 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 12.998 -6.032 1.883 -99.200 -91.000 TRP 26 1.040 8.362 7.240 -1.512 -99.200 -91.000 TRP6 26 1.020 6.489 6.677 -2.833 -99.200 -91.000 PHE 31 1.000 5.705 -7.392 -3.076 -99.200 -91.000 HIS 40 0.900 -8.675 4.515 0.230 -99.200 -91.000 HIS 42 0.900 0.711 2.886 4.867 -99.200 -91.000 PHE 48 1.000 -2.365 -2.056 12.114 -99.200 -91.000 HIS 67 0.900 -5.101 -16.469 -1.077 -99.200 -91.000 HIS 68 0.900 -0.586 -21.248 1.139 -99.200 -91.000 HIS 69 0.900 1.084 -13.672 7.751 -99.200 -91.000 HIS 70 0.900 7.588 -15.553 6.115 -99.200 -91.000 HIS 71 0.900 1.571 -21.700 8.426 -99.200 -91.000 HIS 72 0.900 8.117 -20.282 14.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA7 ALA 1 HA -0.02 -0.11 0.20 -0.75 4.34 3.66 2jyeA7 ALA 1 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.32 2jyeA7 MET 2 H -0.02 0.03 0.07 -0.55 8.47 8.01 2jyeA7 MET 2 HA -0.01 0.01 0.33 -0.75 4.52 4.09 2jyeA7 MET 2 HB2 -0.01 -0.03 -0.27 -0.04 2.15 1.79 2jyeA7 MET 2 HB3 -0.01 0.05 0.19 -0.04 2.03 2.22 2jyeA7 MET 2 HG2 -0.01 0.05 0.12 -0.04 2.63 2.75 2jyeA7 MET 2 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 2jyeA7 MET 2 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 2jyeA7 ASP 3 H -0.01 -0.00 0.15 -0.55 8.40 7.99 2jyeA7 ASP 3 HA 0.00 -0.07 0.34 -0.75 4.63 4.14 2jyeA7 ASP 3 HB2 -0.03 0.24 -0.19 -0.04 2.71 2.69 2jyeA7 ASP 3 HB3 -0.02 -0.17 -0.08 -0.04 2.70 2.38 2jyeA7 VAL 4 H 0.01 0.22 0.06 -0.55 8.24 7.98 2jyeA7 VAL 4 HA -0.03 0.10 0.66 -0.75 4.13 4.10 2jyeA7 VAL 4 HB 0.02 0.29 0.32 -0.04 2.12 2.71 2jyeA7 VAL 4 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.82 2jyeA7 VAL 4 HG23 0.04 -0.05 0.00 -0.04 0.95 0.90 2jyeA7 LYS 5 H -0.05 0.37 0.00 -0.55 8.42 8.18 2jyeA7 LYS 5 HA -0.08 0.02 0.80 -0.75 4.32 4.31 2jyeA7 LYS 5 HB2 -0.05 0.04 0.12 -0.04 1.87 1.93 2jyeA7 LYS 5 HB3 -0.07 0.12 0.09 -0.04 1.79 1.89 2jyeA7 LYS 5 HG2 -0.05 0.17 0.07 -0.04 1.46 1.61 2jyeA7 LYS 5 HG3 -0.05 -0.04 -0.17 -0.04 1.46 1.16 2jyeA7 LYS 5 HD2 -0.03 0.15 -0.10 -0.04 1.69 1.67 2jyeA7 LYS 5 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 2jyeA7 LYS 5 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.76 2jyeA7 LYS 5 HE3 -0.03 -0.05 -0.22 -0.04 2.99 2.65 2jyeA7 CYS 6 H -0.18 0.18 0.13 -0.55 8.50 8.08 2jyeA7 CYS 6 HA -0.35 0.13 0.46 -0.75 4.58 4.07 2jyeA7 CYS 6 HB2 -0.43 -0.03 0.08 -0.04 2.97 2.55 2jyeA7 CYS 6 HB3 -1.29 -0.05 -0.08 -0.04 2.97 1.51 2jyeA7 ASP 7 H -0.17 0.16 -0.17 -0.55 8.40 7.67 2jyeA7 ASP 7 HA -0.10 0.23 0.50 -0.75 4.63 4.51 2jyeA7 ASP 7 HB2 0.05 -0.14 0.14 -0.04 2.71 2.72 2jyeA7 ASP 7 HB3 -0.04 0.18 -0.09 -0.04 2.70 2.72 2jyeA7 MET 8 H 0.01 0.18 0.05 -0.55 8.47 8.17 2jyeA7 MET 8 HA -0.01 0.28 0.78 -0.75 4.52 4.81 2jyeA7 MET 8 HB2 0.00 0.05 0.19 -0.04 2.15 2.34 2jyeA7 MET 8 HB3 -0.01 0.03 0.02 -0.04 2.03 2.04 2jyeA7 MET 8 HG2 0.02 -0.04 0.06 -0.04 2.63 2.63 2jyeA7 MET 8 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 2jyeA7 MET 8 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 2jyeA7 GLU 9 H 0.01 -0.07 -0.45 -0.55 8.60 7.54 2jyeA7 GLU 9 HA 0.01 0.18 0.50 -0.75 4.29 4.23 2jyeA7 GLU 9 HB2 0.04 0.08 -0.29 -0.04 2.09 1.87 2jyeA7 GLU 9 HB3 0.06 -0.08 -0.09 -0.04 1.99 1.84 2jyeA7 GLU 9 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 2jyeA7 GLU 9 HG3 0.02 0.06 0.11 -0.04 2.34 2.48 2jyeA7 VAL 10 H 0.02 -0.15 -0.02 -0.55 8.24 7.54 2jyeA7 VAL 10 HA 0.02 0.23 0.81 -0.75 4.13 4.44 2jyeA7 VAL 10 HB 0.03 -0.12 0.01 -0.04 2.12 2.00 2jyeA7 VAL 10 HG13 0.07 0.01 -0.35 -0.04 0.97 0.66 2jyeA7 VAL 10 HG23 0.18 0.05 -0.11 -0.04 0.95 1.03 2jyeA7 SER 11 H -0.03 0.21 0.02 -0.55 8.46 8.12 2jyeA7 SER 11 HA -0.05 0.18 0.80 -0.75 4.49 4.66 2jyeA7 SER 11 HB2 -0.04 0.06 -0.19 -0.04 3.95 3.74 2jyeA7 SER 11 HB3 -0.06 -0.02 0.09 -0.04 3.93 3.89 2jyeA7 CYS 12 H -0.04 0.33 -0.12 -0.55 8.50 8.12 2jyeA7 CYS 12 HA -0.14 0.18 0.80 -0.75 4.58 4.66 2jyeA7 CYS 12 HB2 0.04 0.15 0.05 -0.04 2.97 3.17 2jyeA7 CYS 12 HB3 0.17 -0.08 -0.30 -0.04 2.97 2.72 2jyeA7 PRO 13 HA 0.01 -0.14 0.47 -0.51 4.44 4.27 2jyeA7 PRO 13 HB2 0.03 -0.10 0.20 -0.04 2.28 2.37 2jyeA7 PRO 13 HB3 -0.05 0.08 0.05 -0.04 2.02 2.07 2jyeA7 PRO 13 HG2 -0.19 0.11 -0.06 -0.04 2.03 1.85 2jyeA7 PRO 13 HG3 -0.23 0.06 0.01 -0.04 2.03 1.83 2jyeA7 PRO 13 HD2 -0.84 0.06 0.14 -0.04 3.68 3.00 2jyeA7 PRO 13 HD3 -0.27 0.32 -0.15 -0.04 3.65 3.50 2jyeA7 ASP 14 H 0.07 0.10 0.15 -0.55 8.40 8.18 2jyeA7 ASP 14 HA 0.07 0.03 0.45 -0.75 4.63 4.43 2jyeA7 ASP 14 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 2jyeA7 ASP 14 HB3 0.04 -0.01 0.16 -0.04 2.70 2.84 2jyeA7 GLY 15 H 0.00 0.12 0.19 -0.55 8.43 8.20 2jyeA7 GLY 15 HA2 -0.28 0.02 0.37 -0.51 4.01 3.61 2jyeA7 GLY 15 HA3 -0.19 0.13 0.60 -0.51 4.01 4.04 2jyeA7 TYR 16 H 0.28 0.41 -0.54 -0.55 8.29 7.88 2jyeA7 TYR 16 HA 0.18 0.30 0.74 -0.75 4.56 5.02 2jyeA7 TYR 16 HB2 0.06 0.08 -0.27 -0.04 3.06 2.89 2jyeA7 TYR 16 HB3 0.07 -0.14 -0.13 -0.04 2.98 2.74 2jyeA7 TYR 16 HD2 0.04 0.05 -0.47 -0.04 7.15 6.73 2jyeA7 TYR 16 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 2jyeA7 THR 17 H 0.27 0.20 0.35 -0.55 8.28 8.55 2jyeA7 THR 17 HA 0.12 0.24 0.94 -0.75 4.39 4.93 2jyeA7 THR 17 HB -0.35 0.06 -0.05 -0.04 4.32 3.94 2jyeA7 THR 17 HG23 -0.08 -0.02 0.11 -0.04 1.22 1.20 2jyeA7 CYS 18 H 0.01 0.19 0.16 -0.55 8.50 8.32 2jyeA7 CYS 18 HA 0.12 0.49 1.06 -0.75 4.58 5.50 2jyeA7 CYS 18 HB2 -0.13 -0.07 -0.02 -0.04 2.97 2.70 2jyeA7 CYS 18 HB3 -0.06 0.03 -0.00 -0.04 2.97 2.89 2jyeA7 CYS 19 H 0.22 0.56 0.33 -0.55 8.50 9.06 2jyeA7 CYS 19 HA 0.41 0.17 0.92 -0.75 4.58 5.32 2jyeA7 CYS 19 HB2 0.09 -0.06 0.07 -0.04 2.97 3.03 2jyeA7 CYS 19 HB3 0.12 0.16 0.08 -0.04 2.97 3.29 2jyeA7 ARG 20 H -0.05 0.17 0.12 -0.55 8.46 8.16 2jyeA7 ARG 20 HA -0.62 0.11 0.52 -0.75 4.34 3.60 2jyeA7 ARG 20 HB2 -0.41 0.05 0.11 -0.04 1.90 1.61 2jyeA7 ARG 20 HB3 -0.47 -0.04 -0.03 -0.04 1.80 1.22 2jyeA7 ARG 20 HG2 -3.13 -0.06 -0.03 -0.04 1.67 -1.59 2jyeA7 ARG 20 HG3 -0.97 0.06 -0.01 -0.04 1.67 0.71 2jyeA7 ARG 20 HD2 -0.79 -0.02 -0.02 -0.04 3.22 2.34 2jyeA7 ARG 20 HD3 -1.84 -0.05 -0.25 -0.04 3.22 1.04 2jyeA7 LEU 21 H -0.35 0.34 0.21 -0.55 8.37 8.03 2jyeA7 LEU 21 HA -0.91 0.25 0.84 -0.75 4.35 3.77 2jyeA7 LEU 21 HB2 -0.18 -0.18 0.14 -0.04 1.64 1.37 2jyeA7 LEU 21 HB3 -0.21 0.07 0.06 -0.04 1.64 1.51 2jyeA7 LEU 21 HG -0.19 0.07 -0.23 -0.04 1.64 1.25 2jyeA7 LEU 21 HD13 -0.06 0.01 -0.26 -0.04 0.93 0.58 2jyeA7 LEU 21 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 2jyeA7 GLN 22 H -0.15 0.13 0.09 -0.55 8.47 8.00 2jyeA7 GLN 22 HA -0.04 0.28 0.68 -0.75 4.36 4.52 2jyeA7 GLN 22 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.15 2jyeA7 GLN 22 HB3 -0.06 -0.01 0.16 -0.04 2.02 2.08 2jyeA7 GLN 22 HG2 -0.03 0.02 0.08 -0.04 2.40 2.44 2jyeA7 GLN 22 HG3 -0.02 0.07 0.09 -0.04 2.39 2.49 2jyeA7 GLN 22 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2jyeA7 GLN 22 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 2jyeA7 SER 23 H -0.19 0.19 -0.88 -0.55 8.46 7.04 2jyeA7 SER 23 HA -0.25 0.02 0.21 -0.75 4.49 3.71 2jyeA7 SER 23 HB2 -0.09 0.03 0.16 -0.04 3.95 4.01 2jyeA7 SER 23 HB3 -0.12 0.01 0.03 -0.04 3.93 3.82 2jyeA7 GLY 24 H -0.15 -0.18 -0.72 -0.55 8.43 6.83 2jyeA7 GLY 24 HA2 -0.08 0.25 0.82 -0.51 4.01 4.48 2jyeA7 GLY 24 HA3 -0.07 0.03 0.20 -0.51 4.01 3.66 2jyeA7 ALA 25 H -0.23 -0.04 0.01 -0.55 8.40 7.59 2jyeA7 ALA 25 HA -0.10 0.13 0.27 -0.75 4.34 3.89 2jyeA7 ALA 25 HB3 0.00 0.07 -0.07 -0.04 1.41 1.37 2jyeA7 TRP 26 H 0.23 0.17 0.07 -0.55 7.97 7.90 2jyeA7 TRP 26 HA -0.06 0.16 0.73 -0.75 4.62 4.70 2jyeA7 TRP 26 HB2 -0.02 -0.04 -0.08 -0.04 3.23 3.04 2jyeA7 TRP 26 HB3 -0.02 0.01 -0.14 -0.04 3.23 3.03 2jyeA7 TRP 26 HD1 -0.02 -0.06 -0.14 -0.04 7.22 6.96 2jyeA7 TRP 26 HE1 -0.01 0.06 -0.14 -0.04 10.20 10.07 2jyeA7 TRP 26 HE3 -0.03 -0.11 -0.50 -0.04 7.59 6.91 2jyeA7 TRP 26 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.38 2jyeA7 TRP 26 HZ3 -0.01 0.06 0.03 -0.04 7.13 7.16 2jyeA7 TRP 26 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 2jyeA7 GLY 27 H 0.21 0.38 0.15 -0.55 8.43 8.62 2jyeA7 GLY 27 HA2 0.07 0.18 0.94 -0.51 4.01 4.69 2jyeA7 GLY 27 HA3 0.04 0.07 0.27 -0.51 4.01 3.87 2jyeA7 CYS 28 H 0.09 0.18 0.11 -0.55 8.50 8.33 2jyeA7 CYS 28 HA 0.15 0.45 0.98 -0.75 4.58 5.41 2jyeA7 CYS 28 HB2 0.09 -0.00 0.14 -0.04 2.97 3.16 2jyeA7 CYS 28 HB3 0.20 0.03 -0.04 -0.04 2.97 3.13 2jyeA7 CYS 29 H 0.17 0.55 0.36 -0.55 8.50 9.04 2jyeA7 CYS 29 HA 0.12 0.28 0.93 -0.75 4.58 5.16 2jyeA7 CYS 29 HB2 0.08 0.02 0.05 -0.04 2.97 3.07 2jyeA7 CYS 29 HB3 0.09 -0.14 0.15 -0.04 2.97 3.03 2jyeA7 PRO 30 HA -0.53 0.30 0.41 -0.51 4.44 4.11 2jyeA7 PRO 30 HB2 -0.29 0.04 0.22 -0.04 2.28 2.21 2jyeA7 PRO 30 HB3 -0.77 0.02 0.05 -0.04 2.02 1.27 2jyeA7 PRO 30 HG2 -0.06 0.00 0.05 -0.04 2.03 1.98 2jyeA7 PRO 30 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2jyeA7 PRO 30 HD2 0.04 0.03 0.17 -0.04 3.68 3.87 2jyeA7 PRO 30 HD3 0.10 0.26 0.21 -0.04 3.65 4.18 2jyeA7 PHE 31 H 0.37 0.39 -0.29 -0.55 8.34 8.26 2jyeA7 PHE 31 HA -0.10 0.05 0.38 -0.75 4.62 4.20 2jyeA7 PHE 31 HB2 -0.03 -0.25 0.07 -0.04 3.15 2.90 2jyeA7 PHE 31 HB3 -0.02 -0.04 0.05 -0.04 3.06 3.01 2jyeA7 PHE 31 HD2 -0.02 -0.03 -0.22 -0.04 7.28 6.97 2jyeA7 PHE 31 HE2 0.00 0.15 -0.31 -0.04 7.38 7.19 2jyeA7 PHE 31 HZ -0.00 0.03 -0.11 -0.04 7.32 7.19 2jyeA7 THR 32 H -0.00 -0.03 0.15 -0.55 8.28 7.84 2jyeA7 THR 32 HA -0.45 0.23 0.75 -0.75 4.39 4.16 2jyeA7 THR 32 HB -0.23 0.13 -0.05 -0.04 4.32 4.13 2jyeA7 THR 32 HG23 -0.12 -0.00 0.01 -0.04 1.22 1.06 2jyeA7 GLN 33 H 0.23 -0.06 -0.05 -0.55 8.47 8.04 2jyeA7 GLN 33 HA 0.10 0.13 0.44 -0.75 4.36 4.28 2jyeA7 GLN 33 HB2 0.04 0.29 -0.01 -0.04 2.15 2.43 2jyeA7 GLN 33 HB3 0.10 -0.15 0.05 -0.04 2.02 1.98 2jyeA7 GLN 33 HG2 0.09 -0.02 -0.11 -0.04 2.40 2.32 2jyeA7 GLN 33 HG3 0.04 0.05 0.08 -0.04 2.39 2.53 2jyeA7 GLN 33 HE21 0.07 0.07 0.03 -0.04 6.97 7.10 2jyeA7 GLN 33 HE22 0.24 -0.06 0.02 -0.04 7.69 7.86 2jyeA7 ALA 34 H 0.19 0.16 0.03 -0.55 8.40 8.24 2jyeA7 ALA 34 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 2jyeA7 ALA 34 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 2jyeA7 VAL 35 H -0.03 0.01 0.16 -0.55 8.24 7.82 2jyeA7 VAL 35 HA 0.04 0.29 0.93 -0.75 4.13 4.64 2jyeA7 VAL 35 HB 0.06 0.01 -0.00 -0.04 2.12 2.14 2jyeA7 VAL 35 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 2jyeA7 VAL 35 HG23 0.12 -0.02 -0.10 -0.04 0.95 0.91 2jyeA7 CYS 36 H -0.08 -0.07 0.13 -0.55 8.50 7.93 2jyeA7 CYS 36 HA 0.03 -0.08 0.33 -0.75 4.58 4.11 2jyeA7 CYS 36 HB2 -0.12 -0.10 0.10 -0.04 2.97 2.81 2jyeA7 CYS 36 HB3 -0.01 0.22 -0.08 -0.04 2.97 3.06 2jyeA7 CYS 37 H -0.04 -0.17 -0.43 -0.55 8.50 7.31 2jyeA7 CYS 37 HA -0.02 -0.13 0.19 -0.75 4.58 3.86 2jyeA7 CYS 37 HB2 -0.03 0.31 -0.16 -0.04 2.97 3.05 2jyeA7 CYS 37 HB3 -0.04 -0.02 -0.11 -0.04 2.97 2.76 2jyeA7 GLU 38 H -0.03 0.01 -0.01 -0.55 8.60 8.03 2jyeA7 GLU 38 HA -0.00 0.13 0.32 -0.75 4.29 3.99 2jyeA7 GLU 38 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 2jyeA7 GLU 38 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2jyeA7 GLU 38 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 2jyeA7 GLU 38 HG3 0.00 0.05 -0.00 -0.04 2.34 2.36 2jyeA7 ASP 39 H -0.04 0.06 0.06 -0.55 8.40 7.94 2jyeA7 ASP 39 HA -0.08 0.00 0.37 -0.75 4.63 4.18 2jyeA7 ASP 39 HB2 -0.18 -0.03 -0.38 -0.04 2.71 2.09 2jyeA7 ASP 39 HB3 -0.52 -0.14 0.18 -0.04 2.70 2.18 2jyeA7 HIS 40 H -0.31 0.21 0.38 -0.55 8.41 8.13 2jyeA7 HIS 40 HA 0.01 0.05 0.42 -0.75 4.63 4.36 2jyeA7 HIS 40 HB2 0.00 -0.04 0.23 -0.04 3.26 3.42 2jyeA7 HIS 40 HB3 0.00 0.11 0.06 -0.04 3.20 3.34 2jyeA7 HIS 40 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.84 2jyeA7 HIS 40 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2jyeA7 ILE 41 H -0.03 0.64 0.38 -0.55 8.25 8.69 2jyeA7 ILE 41 HA 0.02 0.09 0.77 -0.75 4.18 4.31 2jyeA7 ILE 41 HB -0.13 0.09 0.22 -0.04 1.89 2.04 2jyeA7 ILE 41 HG12 -0.09 -0.01 0.01 -0.04 1.49 1.35 2jyeA7 ILE 41 HG13 -0.20 -0.31 -0.21 -0.04 1.21 0.46 2jyeA7 ILE 41 HG23 -0.03 0.02 0.13 -0.04 0.93 1.02 2jyeA7 ILE 41 HD13 -0.10 0.14 -0.03 -0.04 0.88 0.85 2jyeA7 HIS 42 H -0.47 0.07 0.25 -0.55 8.41 7.71 2jyeA7 HIS 42 HA -0.00 0.41 0.97 -0.75 4.63 5.26 2jyeA7 HIS 42 HB2 0.01 -0.23 0.17 -0.04 3.26 3.17 2jyeA7 HIS 42 HB3 0.00 0.15 -0.03 -0.04 3.20 3.28 2jyeA7 HIS 42 HD2 -0.02 0.05 -0.07 -0.04 6.97 6.88 2jyeA7 HIS 42 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.60 2jyeA7 CYS 43 H 0.15 0.06 0.14 -0.55 8.50 8.30 2jyeA7 CYS 43 HA 0.05 0.13 0.14 -0.75 4.58 4.14 2jyeA7 CYS 43 HB2 0.09 -0.02 -0.01 -0.04 2.97 2.98 2jyeA7 CYS 43 HB3 0.06 0.09 -0.05 -0.04 2.97 3.03 2jyeA7 CYS 44 H 0.15 -0.17 -0.89 -0.55 8.50 7.04 2jyeA7 CYS 44 HA -0.13 -0.04 0.25 -0.75 4.58 3.90 2jyeA7 CYS 44 HB2 0.10 0.19 -0.15 -0.04 2.97 3.07 2jyeA7 CYS 44 HB3 0.11 -0.02 0.03 -0.04 2.97 3.05 2jyeA7 PRO 45 HA -0.24 -0.03 0.30 -0.51 4.44 3.95 2jyeA7 PRO 45 HB2 -1.39 0.09 -0.04 -0.04 2.28 0.90 2jyeA7 PRO 45 HB3 -0.32 -0.00 0.11 -0.04 2.02 1.76 2jyeA7 PRO 45 HG2 -0.19 0.05 0.05 -0.04 2.03 1.90 2jyeA7 PRO 45 HG3 -0.14 0.02 0.07 -0.04 2.03 1.93 2jyeA7 PRO 45 HD2 -0.32 0.12 0.14 -0.04 3.68 3.58 2jyeA7 PRO 45 HD3 -0.08 0.08 0.14 -0.04 3.65 3.74 2jyeA7 ALA 46 H -0.18 0.04 0.13 -0.55 8.40 7.84 2jyeA7 ALA 46 HA -0.05 0.12 0.42 -0.75 4.34 4.07 2jyeA7 ALA 46 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2jyeA7 GLY 47 H 0.07 0.16 0.15 -0.55 8.43 8.26 2jyeA7 GLY 47 HA2 0.11 0.01 0.37 -0.51 4.01 3.99 2jyeA7 GLY 47 HA3 0.20 0.12 0.59 -0.51 4.01 4.41 2jyeA7 PHE 48 H 0.28 0.28 -0.64 -0.55 8.34 7.70 2jyeA7 PHE 48 HA -0.00 0.11 -0.12 -0.75 4.62 3.86 2jyeA7 PHE 48 HB2 0.01 0.32 -0.18 -0.04 3.15 3.27 2jyeA7 PHE 48 HB3 -0.01 -0.27 -0.23 -0.04 3.06 2.51 2jyeA7 PHE 48 HD2 -0.01 -0.11 -0.36 -0.04 7.28 6.76 2jyeA7 PHE 48 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.28 2jyeA7 PHE 48 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2jyeA7 THR 49 H 0.13 -0.24 0.15 -0.55 8.28 7.77 2jyeA7 THR 49 HA 0.11 0.12 0.55 -0.75 4.39 4.41 2jyeA7 THR 49 HB 0.00 -0.04 -0.25 -0.04 4.32 3.99 2jyeA7 THR 49 HG23 0.04 -0.04 -0.18 -0.04 1.22 1.00 2jyeA7 CYS 50 H 0.06 0.17 0.05 -0.55 8.50 8.23 2jyeA7 CYS 50 HA 0.02 0.18 0.04 -0.75 4.58 4.06 2jyeA7 CYS 50 HB2 0.04 0.07 0.06 -0.04 2.97 3.10 2jyeA7 CYS 50 HB3 0.02 -0.08 0.00 -0.04 2.97 2.88 2jyeA7 ASP 51 H -0.01 0.72 0.26 -0.55 8.40 8.82 2jyeA7 ASP 51 HA -0.03 0.21 0.73 -0.75 4.63 4.78 2jyeA7 ASP 51 HB2 -0.03 -0.07 0.18 -0.04 2.71 2.75 2jyeA7 ASP 51 HB3 -0.04 -0.21 0.16 -0.04 2.70 2.57 2jyeA7 THR 52 H -0.05 0.43 0.29 -0.55 8.28 8.40 2jyeA7 THR 52 HA 0.01 0.07 0.34 -0.75 4.39 4.05 2jyeA7 THR 52 HB -0.01 0.03 -0.04 -0.04 4.32 4.25 2jyeA7 THR 52 HG23 0.08 0.01 0.05 -0.04 1.22 1.33 2jyeA7 GLN 53 H -0.03 -0.08 -0.73 -0.55 8.47 7.09 2jyeA7 GLN 53 HA -0.01 0.12 0.31 -0.75 4.36 4.03 2jyeA7 GLN 53 HB2 -0.03 -0.17 -0.01 -0.04 2.15 1.89 2jyeA7 GLN 53 HB3 -0.02 0.06 -0.11 -0.04 2.02 1.90 2jyeA7 GLN 53 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 2jyeA7 GLN 53 HG3 -0.02 -0.00 -0.05 -0.04 2.39 2.27 2jyeA7 GLN 53 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.80 2jyeA7 GLN 53 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2jyeA7 LYS 54 H -0.02 0.30 -0.25 -0.55 8.42 7.89 2jyeA7 LYS 54 HA -0.02 0.12 0.29 -0.75 4.32 3.96 2jyeA7 LYS 54 HB2 -0.02 -0.06 -0.48 -0.04 1.87 1.28 2jyeA7 LYS 54 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 2jyeA7 LYS 54 HG2 -0.01 0.15 0.19 -0.04 1.46 1.74 2jyeA7 LYS 54 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2jyeA7 LYS 54 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 2jyeA7 LYS 54 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2jyeA7 LYS 54 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2jyeA7 LYS 54 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2jyeA7 GLY 55 H -0.01 0.15 0.04 -0.55 8.43 8.07 2jyeA7 GLY 55 HA2 -0.01 -0.01 0.04 -0.51 4.01 3.51 2jyeA7 GLY 55 HA3 -0.03 -0.00 0.21 -0.51 4.01 3.68 2jyeA7 THR 56 H -0.02 0.12 -0.13 -0.55 8.28 7.70 2jyeA7 THR 56 HA -0.02 0.24 0.84 -0.75 4.39 4.68 2jyeA7 THR 56 HB -0.03 -0.06 -0.01 -0.04 4.32 4.18 2jyeA7 THR 56 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 2jyeA7 CYS 57 H 0.00 0.22 0.11 -0.55 8.50 8.28 2jyeA7 CYS 57 HA 0.05 0.23 0.21 -0.75 4.58 4.32 2jyeA7 CYS 57 HB2 0.27 0.00 -0.16 -0.04 2.97 3.04 2jyeA7 CYS 57 HB3 0.07 0.14 -0.16 -0.04 2.97 2.98 2jyeA7 GLU 58 H 0.01 0.08 0.29 -0.55 8.60 8.43 2jyeA7 GLU 58 HA -0.37 0.15 0.77 -0.75 4.29 4.09 2jyeA7 GLU 58 HB2 -0.14 0.02 -0.08 -0.04 2.09 1.84 2jyeA7 GLU 58 HB3 -0.12 0.07 -0.10 -0.04 1.99 1.80 2jyeA7 GLU 58 HG2 -0.05 0.15 -0.05 -0.04 2.34 2.35 2jyeA7 GLU 58 HG3 -0.06 -0.04 0.14 -0.04 2.34 2.34 2jyeA7 GLN 59 H -0.74 0.17 0.04 -0.55 8.47 7.39 2jyeA7 GLN 59 HA 0.03 0.15 -0.16 -0.75 4.36 3.62 2jyeA7 GLN 59 HB2 -0.10 0.01 0.17 -0.04 2.15 2.19 2jyeA7 GLN 59 HB3 0.03 0.06 -0.03 -0.04 2.02 2.04 2jyeA7 GLN 59 HG2 -0.35 0.03 0.03 -0.04 2.40 2.07 2jyeA7 GLN 59 HG3 -1.12 -0.08 0.11 -0.04 2.39 1.26 2jyeA7 GLN 59 HE21 -0.35 0.02 0.06 -0.04 6.97 6.65 2jyeA7 GLN 59 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 2jyeA7 LYS 60 H 0.00 0.45 0.48 -0.55 8.42 8.80 2jyeA7 LYS 60 HA -0.02 0.01 0.42 -0.75 4.32 3.97 2jyeA7 LYS 60 HB2 -0.07 -0.03 -0.52 -0.04 1.87 1.21 2jyeA7 LYS 60 HB3 -0.06 -0.16 0.12 -0.04 1.79 1.65 2jyeA7 LYS 60 HG2 -0.04 -0.07 0.06 -0.04 1.46 1.37 2jyeA7 LYS 60 HG3 -0.04 0.19 0.28 -0.04 1.46 1.85 2jyeA7 LYS 60 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 2jyeA7 LYS 60 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.54 2jyeA7 LYS 60 HE2 -0.04 0.08 0.06 -0.04 2.99 3.05 2jyeA7 LYS 60 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 2jyeA7 LEU 61 H -0.06 0.23 0.14 -0.55 8.37 8.14 2jyeA7 LEU 61 HA -0.10 0.15 0.43 -0.75 4.35 4.08 2jyeA7 LEU 61 HB2 -0.09 -0.01 -0.30 -0.04 1.64 1.19 2jyeA7 LEU 61 HB3 -0.11 -0.04 -0.11 -0.04 1.64 1.33 2jyeA7 LEU 61 HG -0.19 0.29 0.09 -0.04 1.64 1.79 2jyeA7 LEU 61 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.66 2jyeA7 LEU 61 HD23 -0.46 -0.07 0.09 -0.04 0.89 0.40 2jyeA7 ALA 62 H -0.10 0.18 -0.01 -0.55 8.40 7.93 2jyeA7 ALA 62 HA -0.05 0.14 0.58 -0.75 4.34 4.25 2jyeA7 ALA 62 HB3 -0.06 0.01 0.00 -0.04 1.41 1.33 2jyeA7 ALA 63 H -0.05 0.47 -0.04 -0.55 8.40 8.23 2jyeA7 ALA 63 HA -0.05 0.10 0.27 -0.75 4.34 3.91 2jyeA7 ALA 63 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 2jyeA7 ALA 64 H -0.05 -0.04 -0.34 -0.55 8.40 7.42 2jyeA7 ALA 64 HA -0.03 0.18 0.54 -0.75 4.34 4.27 2jyeA7 ALA 64 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 2jyeA7 LEU 65 H -0.06 -0.04 -0.07 -0.55 8.37 7.65 2jyeA7 LEU 65 HA -0.10 0.27 0.81 -0.75 4.35 4.58 2jyeA7 LEU 65 HB2 -0.06 -0.21 -0.07 -0.04 1.64 1.25 2jyeA7 LEU 65 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.42 2jyeA7 LEU 65 HG -0.03 0.16 -0.07 -0.04 1.64 1.66 2jyeA7 LEU 65 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jyeA7 LEU 65 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 2jyeA7 GLU 66 H -0.14 0.32 0.05 -0.55 8.60 8.28 2jyeA7 GLU 66 HA -0.18 0.06 0.94 -0.75 4.29 4.35 2jyeA7 GLU 66 HB2 -0.09 0.34 -0.07 -0.04 2.09 2.23 2jyeA7 GLU 66 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.91 2jyeA7 GLU 66 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.21 2jyeA7 GLU 66 HG3 -0.09 -0.15 -0.00 -0.04 2.34 2.06 2jyeA7 HIS 67 H -0.10 0.09 0.05 -0.55 8.41 7.91 2jyeA7 HIS 67 HA -0.03 0.23 0.86 -0.75 4.63 4.93 2jyeA7 HIS 67 HB2 0.11 -0.10 0.20 -0.04 3.26 3.43 2jyeA7 HIS 67 HB3 0.23 0.07 0.05 -0.04 3.20 3.51 2jyeA7 HIS 67 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 2jyeA7 HIS 67 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 2jyeA7 HIS 68 H 0.27 0.15 0.07 -0.55 8.41 8.36 2jyeA7 HIS 68 HA 0.12 0.11 0.74 -0.75 4.63 4.85 2jyeA7 HIS 68 HB2 0.07 -0.00 0.08 -0.04 3.26 3.37 2jyeA7 HIS 68 HB3 0.09 0.06 -0.07 -0.04 3.20 3.24 2jyeA7 HIS 68 HD2 0.11 -0.00 -0.03 -0.04 6.97 7.00 2jyeA7 HIS 68 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.68 2jyeA7 HIS 69 H 0.11 0.13 -0.01 -0.55 8.41 8.10 2jyeA7 HIS 69 HA -0.03 0.10 0.51 -0.75 4.63 4.46 2jyeA7 HIS 69 HB2 -0.10 0.01 0.12 -0.04 3.26 3.25 2jyeA7 HIS 69 HB3 -0.14 -0.27 0.22 -0.04 3.20 2.96 2jyeA7 HIS 69 HD2 -0.04 -0.05 0.00 -0.04 6.97 6.84 2jyeA7 HIS 69 HE1 -0.00 0.03 0.02 -0.04 7.75 7.76 2jyeA7 HIS 70 H 0.06 -0.04 0.06 -0.55 8.41 7.95 2jyeA7 HIS 70 HA 0.00 0.20 0.61 -0.75 4.63 4.70 2jyeA7 HIS 70 HB2 -0.15 -0.07 -0.24 -0.04 3.26 2.76 2jyeA7 HIS 70 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.05 2jyeA7 HIS 70 HD2 -0.01 0.01 0.10 -0.04 6.97 7.03 2jyeA7 HIS 70 HE1 -0.07 0.00 0.01 -0.04 7.75 7.65 2jyeA7 HIS 71 H 0.01 -0.02 0.11 -0.55 8.41 7.96 2jyeA7 HIS 71 HA 0.02 -0.06 0.41 -0.75 4.63 4.25 2jyeA7 HIS 71 HB2 0.10 0.24 -0.21 -0.04 3.26 3.34 2jyeA7 HIS 71 HB3 0.07 0.13 0.01 -0.04 3.20 3.37 2jyeA7 HIS 71 HD2 0.04 -0.00 0.06 -0.04 6.97 7.02 2jyeA7 HIS 71 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 2jyeA7 HIS 72 H 0.15 0.05 0.05 -0.55 8.41 8.11 2jyeA7 HIS 72 HA 0.01 0.11 0.18 -0.75 4.63 4.18 2jyeA7 HIS 72 HB2 0.06 -0.03 0.11 -0.04 3.26 3.37 2jyeA7 HIS 72 HB3 0.03 0.05 0.07 -0.04 3.20 3.30 2jyeA7 HIS 72 HD2 -0.01 0.05 -0.00 -0.04 6.97 6.96 2jyeA7 HIS 72 HE1 0.02 0.01 0.01 -0.04 7.75 7.74