============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 16 0.900 -4.997 0.093 11.200 -99.200 -91.000 HIS 21 0.900 -1.628 0.393 -1.814 -99.200 -91.000 PHE 27 1.000 -3.516 -7.223 7.360 -99.200 -91.000 PHE 30 1.000 2.638 -12.235 8.953 -99.200 -91.000 PHE 39 1.000 3.761 -1.875 6.688 -99.200 -91.000 HIS 43 0.900 0.533 -4.040 0.389 -99.200 -91.000 HIS 49 0.900 6.671 -1.718 3.175 -99.200 -91.000 HIS 66 0.900 37.984 5.418 1.283 -99.200 -91.000 TYR 69 0.840 40.923 -3.022 -11.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wysA12 GLY 1 HA2 -0.00 -0.12 0.22 -0.51 4.01 3.59 1wysA12 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1wysA12 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 1wysA12 SER 2 HA -0.00 0.07 0.33 -0.75 4.49 4.13 1wysA12 SER 2 HB2 -0.00 0.01 0.16 -0.04 3.95 4.07 1wysA12 SER 2 HB3 -0.00 -0.12 0.12 -0.04 3.93 3.89 1wysA12 SER 3 H -0.00 -0.01 -0.18 -0.55 8.46 7.73 1wysA12 SER 3 HA -0.00 -0.04 0.25 -0.75 4.49 3.94 1wysA12 SER 3 HB2 -0.00 0.05 -0.15 -0.04 3.95 3.80 1wysA12 SER 3 HB3 -0.00 0.27 0.21 -0.04 3.93 4.37 1wysA12 GLY 4 H -0.00 0.05 -0.06 -0.55 8.43 7.87 1wysA12 GLY 4 HA2 -0.00 0.19 0.86 -0.51 4.01 4.55 1wysA12 GLY 4 HA3 -0.00 0.04 0.18 -0.51 4.01 3.72 1wysA12 SER 5 H -0.00 0.20 0.14 -0.55 8.46 8.25 1wysA12 SER 5 HA -0.00 0.17 0.93 -0.75 4.49 4.84 1wysA12 SER 5 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1wysA12 SER 5 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.82 1wysA12 SER 6 H -0.00 0.09 0.15 -0.55 8.46 8.15 1wysA12 SER 6 HA -0.00 0.12 0.60 -0.75 4.49 4.46 1wysA12 SER 6 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1wysA12 SER 6 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1wysA12 GLY 7 H -0.00 0.23 0.22 -0.55 8.43 8.32 1wysA12 GLY 7 HA2 -0.00 0.12 0.63 -0.51 4.01 4.25 1wysA12 GLY 7 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 1wysA12 MET 8 H -0.00 0.28 0.15 -0.55 8.47 8.35 1wysA12 MET 8 HA -0.00 0.10 0.64 -0.75 4.52 4.50 1wysA12 MET 8 HB2 -0.00 0.01 -0.29 -0.04 2.15 1.83 1wysA12 MET 8 HB3 -0.01 0.04 -0.10 -0.04 2.03 1.93 1wysA12 MET 8 HG2 -0.00 0.02 0.08 -0.04 2.63 2.68 1wysA12 MET 8 HG3 -0.00 0.01 0.13 -0.04 2.56 2.66 1wysA12 MET 8 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1wysA12 ALA 9 H -0.00 0.12 0.12 -0.55 8.40 8.09 1wysA12 ALA 9 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1wysA12 ALA 9 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1wysA12 GLU 10 H -0.01 0.16 0.14 -0.55 8.60 8.35 1wysA12 GLU 10 HA -0.01 0.09 0.68 -0.75 4.29 4.30 1wysA12 GLU 10 HB2 -0.01 0.10 -0.18 -0.04 2.09 1.96 1wysA12 GLU 10 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 1wysA12 GLU 10 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1wysA12 GLU 10 HG3 -0.01 -0.04 -0.25 -0.04 2.34 2.00 1wysA12 LEU 11 H -0.01 0.25 0.04 -0.55 8.37 8.10 1wysA12 LEU 11 HA -0.01 0.12 0.76 -0.75 4.35 4.47 1wysA12 LEU 11 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1wysA12 LEU 11 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.61 1wysA12 LEU 11 HG -0.01 -0.05 -0.47 -0.04 1.64 1.08 1wysA12 LEU 11 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1wysA12 LEU 11 HD23 -0.01 0.01 0.09 -0.04 0.89 0.93 1wysA12 ASP 12 H -0.02 0.14 0.09 -0.55 8.40 8.06 1wysA12 ASP 12 HA -0.02 0.02 0.44 -0.75 4.63 4.31 1wysA12 ASP 12 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.73 1wysA12 ASP 12 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1wysA12 ILE 13 H -0.02 0.14 0.22 -0.55 8.25 8.04 1wysA12 ILE 13 HA -0.01 0.08 0.81 -0.75 4.18 4.30 1wysA12 ILE 13 HB -0.02 -0.01 0.20 -0.04 1.89 2.02 1wysA12 ILE 13 HG12 -0.02 0.16 0.08 -0.04 1.49 1.67 1wysA12 ILE 13 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.16 1wysA12 ILE 13 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1wysA12 ILE 13 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1wysA12 GLY 14 H -0.01 0.11 0.03 -0.55 8.43 8.01 1wysA12 GLY 14 HA2 -0.04 -0.09 0.38 -0.51 4.01 3.75 1wysA12 GLY 14 HA3 -0.06 0.25 0.92 -0.51 4.01 4.61 1wysA12 GLN 15 H -0.02 0.02 0.12 -0.55 8.47 8.05 1wysA12 GLN 15 HA 0.05 0.05 0.32 -0.75 4.36 4.03 1wysA12 GLN 15 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.13 1wysA12 GLN 15 HB3 -0.07 0.11 0.16 -0.04 2.02 2.17 1wysA12 GLN 15 HG2 -0.04 0.01 0.10 -0.04 2.40 2.42 1wysA12 GLN 15 HG3 -0.03 0.04 0.11 -0.04 2.39 2.46 1wysA12 GLN 15 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1wysA12 GLN 15 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 1wysA12 HIS 16 H -0.33 0.09 0.16 -0.55 8.41 7.79 1wysA12 HIS 16 HA -0.13 0.19 0.81 -0.75 4.63 4.74 1wysA12 HIS 16 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 1wysA12 HIS 16 HB3 -0.08 0.07 -0.05 -0.04 3.20 3.10 1wysA12 HIS 16 HD2 0.02 0.19 -0.29 -0.04 6.97 6.84 1wysA12 HIS 16 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1wysA12 CYS 17 H 0.44 0.17 0.04 -0.55 8.50 8.60 1wysA12 CYS 17 HA 0.35 0.22 0.68 -0.75 4.58 5.08 1wysA12 CYS 17 HB2 0.50 -0.05 0.08 -0.04 2.97 3.46 1wysA12 CYS 17 HB3 0.22 0.24 0.17 -0.04 2.97 3.55 1wysA12 GLN 18 H 0.15 0.31 0.16 -0.55 8.47 8.54 1wysA12 GLN 18 HA -0.03 0.05 0.26 -0.75 4.36 3.88 1wysA12 GLN 18 HB2 -0.14 -0.10 0.03 -0.04 2.15 1.90 1wysA12 GLN 18 HB3 -0.09 0.02 -0.04 -0.04 2.02 1.86 1wysA12 GLN 18 HG2 0.11 0.04 0.10 -0.04 2.40 2.62 1wysA12 GLN 18 HG3 0.19 -0.03 0.04 -0.04 2.39 2.55 1wysA12 GLN 18 HE21 -0.00 -0.02 0.07 -0.04 6.97 6.98 1wysA12 GLN 18 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1wysA12 VAL 19 H -0.41 -0.16 -0.70 -0.55 8.24 6.42 1wysA12 VAL 19 HA -0.31 -0.02 0.36 -0.75 4.13 3.40 1wysA12 VAL 19 HB -0.34 0.02 -0.05 -0.04 2.12 1.71 1wysA12 VAL 19 HG13 -0.87 -0.07 -0.04 -0.04 0.97 -0.05 1wysA12 VAL 19 HG23 -0.71 -0.02 -0.01 -0.04 0.95 0.17 1wysA12 GLN 20 H -0.27 -0.01 0.17 -0.55 8.47 7.82 1wysA12 GLN 20 HA -0.06 0.32 0.83 -0.75 4.36 4.70 1wysA12 GLN 20 HB2 -0.04 0.08 0.09 -0.04 2.15 2.24 1wysA12 GLN 20 HB3 -0.05 -0.17 0.23 -0.04 2.02 2.00 1wysA12 GLN 20 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 1wysA12 GLN 20 HG3 0.01 0.01 -0.23 -0.04 2.39 2.13 1wysA12 GLN 20 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1wysA12 GLN 20 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.65 1wysA12 HIS 21 H -0.06 0.07 0.14 -0.55 8.41 8.01 1wysA12 HIS 21 HA 0.01 0.07 0.29 -0.75 4.63 4.25 1wysA12 HIS 21 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 1wysA12 HIS 21 HB3 -0.01 0.01 0.14 -0.04 3.20 3.30 1wysA12 HIS 21 HD2 -0.06 0.03 0.04 -0.04 6.97 6.94 1wysA12 HIS 21 HE1 -0.00 -0.01 -0.09 -0.04 7.75 7.60 1wysA12 CYS 22 H -0.57 -0.15 -1.00 -0.55 8.50 6.23 1wysA12 CYS 22 HA 0.25 -0.11 0.36 -0.75 4.58 4.34 1wysA12 CYS 22 HB2 -0.08 -0.10 -0.06 -0.04 2.97 2.68 1wysA12 CYS 22 HB3 -0.01 0.25 -0.08 -0.04 2.97 3.09 1wysA12 ARG 23 H 0.12 0.00 0.26 -0.55 8.46 8.29 1wysA12 ARG 23 HA 0.06 0.23 0.65 -0.75 4.34 4.53 1wysA12 ARG 23 HB2 0.07 -0.10 0.13 -0.04 1.90 1.95 1wysA12 ARG 23 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 1wysA12 ARG 23 HG2 0.05 0.05 0.02 -0.04 1.67 1.75 1wysA12 ARG 23 HG3 0.08 0.12 0.09 -0.04 1.67 1.92 1wysA12 ARG 23 HD2 0.04 -0.05 0.03 -0.04 3.22 3.20 1wysA12 ARG 23 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1wysA12 GLN 24 H 0.09 -0.11 -0.00 -0.55 8.47 7.91 1wysA12 GLN 24 HA 0.11 0.02 0.33 -0.75 4.36 4.07 1wysA12 GLN 24 HB2 0.12 -0.04 0.00 -0.04 2.15 2.19 1wysA12 GLN 24 HB3 0.27 0.01 -0.01 -0.04 2.02 2.24 1wysA12 GLN 24 HG2 -0.03 -0.08 0.04 -0.04 2.40 2.29 1wysA12 GLN 24 HG3 0.05 0.08 0.08 -0.04 2.39 2.55 1wysA12 GLN 24 HE21 0.04 0.05 0.06 -0.04 6.97 7.09 1wysA12 GLN 24 HE22 0.04 0.03 0.06 -0.04 7.69 7.78 1wysA12 ARG 25 H 0.17 0.18 0.19 -0.55 8.46 8.45 1wysA12 ARG 25 HA 0.01 0.11 0.61 -0.75 4.34 4.31 1wysA12 ARG 25 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.86 1wysA12 ARG 25 HB3 0.02 0.22 0.02 -0.04 1.80 2.02 1wysA12 ARG 25 HG2 0.02 0.07 -0.06 -0.04 1.67 1.66 1wysA12 ARG 25 HG3 0.06 -0.14 -0.04 -0.04 1.67 1.50 1wysA12 ARG 25 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.10 1wysA12 ARG 25 HD3 0.01 0.02 -0.38 -0.04 3.22 2.83 1wysA12 ASP 26 H -0.16 0.19 0.13 -0.55 8.40 8.02 1wysA12 ASP 26 HA -0.16 0.10 0.35 -0.75 4.63 4.16 1wysA12 ASP 26 HB2 -0.04 -0.03 0.00 -0.04 2.71 2.60 1wysA12 ASP 26 HB3 -0.01 0.06 0.08 -0.04 2.70 2.78 1wysA12 PHE 27 H -0.62 -0.02 -0.41 -0.55 8.34 6.74 1wysA12 PHE 27 HA 0.01 0.23 0.83 -0.75 4.62 4.93 1wysA12 PHE 27 HB2 0.05 -0.19 0.14 -0.04 3.15 3.11 1wysA12 PHE 27 HB3 0.03 0.07 -0.06 -0.04 3.06 3.07 1wysA12 PHE 27 HD2 0.01 0.07 -0.67 -0.04 7.28 6.66 1wysA12 PHE 27 HE2 0.06 0.08 -0.40 -0.04 7.38 7.07 1wysA12 PHE 27 HZ 0.10 0.01 -0.29 -0.04 7.32 7.10 1wysA12 LEU 28 H 0.30 0.02 0.11 -0.55 8.37 8.25 1wysA12 LEU 28 HA -0.05 0.24 0.65 -0.75 4.35 4.44 1wysA12 LEU 28 HB2 -0.04 -0.12 0.10 -0.04 1.64 1.54 1wysA12 LEU 28 HB3 -0.50 0.11 -0.05 -0.04 1.64 1.16 1wysA12 LEU 28 HG 0.06 -0.05 -0.01 -0.04 1.64 1.61 1wysA12 LEU 28 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 1wysA12 LEU 28 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1wysA12 PRO 29 HA 0.15 0.04 0.17 -0.51 4.44 4.30 1wysA12 PRO 29 HB2 -0.06 -0.04 -0.07 -0.04 2.28 2.07 1wysA12 PRO 29 HB3 -0.02 0.07 -0.04 -0.04 2.02 1.99 1wysA12 PRO 29 HG2 -0.15 0.01 0.12 -0.04 2.03 1.96 1wysA12 PRO 29 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 1wysA12 PRO 29 HD2 -0.18 0.06 0.20 -0.04 3.68 3.72 1wysA12 PRO 29 HD3 -0.08 0.30 0.20 -0.04 3.65 4.03 1wysA12 PHE 30 H 0.11 0.26 -0.06 -0.55 8.34 8.10 1wysA12 PHE 30 HA -0.00 0.16 0.82 -0.75 4.62 4.84 1wysA12 PHE 30 HB2 -0.01 0.22 0.04 -0.04 3.15 3.35 1wysA12 PHE 30 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.93 1wysA12 PHE 30 HD2 -0.01 -0.03 -0.08 -0.04 7.28 7.11 1wysA12 PHE 30 HE2 0.01 -0.06 -0.03 -0.04 7.38 7.27 1wysA12 PHE 30 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1wysA12 VAL 31 H 0.05 0.19 -0.08 -0.55 8.24 7.84 1wysA12 VAL 31 HA -0.13 -0.08 0.06 -0.75 4.13 3.23 1wysA12 VAL 31 HB -0.03 -0.00 0.00 -0.04 2.12 2.05 1wysA12 VAL 31 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 1wysA12 VAL 31 HG23 -0.07 0.05 -0.21 -0.04 0.95 0.68 1wysA12 CYS 32 H -0.43 0.47 0.06 -0.55 8.50 8.06 1wysA12 CYS 32 HA -0.13 0.19 0.47 -0.75 4.58 4.35 1wysA12 CYS 32 HB2 -0.84 0.26 0.26 -0.04 2.97 2.60 1wysA12 CYS 32 HB3 -0.53 -0.42 0.25 -0.04 2.97 2.22 1wysA12 ASP 33 H -0.02 0.23 0.16 -0.55 8.40 8.22 1wysA12 ASP 33 HA -0.02 0.20 0.63 -0.75 4.63 4.68 1wysA12 ASP 33 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.83 1wysA12 ASP 33 HB3 -0.01 0.02 0.26 -0.04 2.70 2.94 1wysA12 GLY 34 H -0.02 0.10 -0.71 -0.55 8.43 7.25 1wysA12 GLY 34 HA2 0.02 0.24 0.68 -0.51 4.01 4.45 1wysA12 GLY 34 HA3 0.05 -0.01 0.28 -0.51 4.01 3.82 1wysA12 CYS 35 H 0.04 0.11 0.09 -0.55 8.50 8.20 1wysA12 CYS 35 HA 0.04 0.25 0.84 -0.75 4.58 4.95 1wysA12 CYS 35 HB2 0.09 0.12 0.18 -0.04 2.97 3.32 1wysA12 CYS 35 HB3 0.12 -0.08 0.09 -0.04 2.97 3.05 1wysA12 SER 36 H -0.04 0.00 -0.32 -0.55 8.46 7.56 1wysA12 SER 36 HA -0.08 0.20 0.27 -0.75 4.49 4.12 1wysA12 SER 36 HB2 -0.02 0.00 -0.15 -0.04 3.95 3.74 1wysA12 SER 36 HB3 -0.02 0.14 0.04 -0.04 3.93 4.05 1wysA12 GLY 37 H -0.29 -0.08 -0.27 -0.55 8.43 7.24 1wysA12 GLY 37 HA2 -0.06 0.24 0.93 -0.51 4.01 4.61 1wysA12 GLY 37 HA3 -0.16 0.03 0.24 -0.51 4.01 3.61 1wysA12 ILE 38 H -0.05 0.25 0.12 -0.55 8.25 8.02 1wysA12 ILE 38 HA -0.12 0.09 0.16 -0.75 4.18 3.55 1wysA12 ILE 38 HB 0.03 0.07 0.14 -0.04 1.89 2.08 1wysA12 ILE 38 HG12 -0.03 -0.04 -0.14 -0.04 1.49 1.24 1wysA12 ILE 38 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.10 1wysA12 ILE 38 HG23 0.10 -0.02 -0.31 -0.04 0.93 0.66 1wysA12 ILE 38 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1wysA12 PHE 39 H -0.18 0.51 0.26 -0.55 8.34 8.38 1wysA12 PHE 39 HA 0.04 0.07 0.80 -0.75 4.62 4.77 1wysA12 PHE 39 HB2 0.01 0.20 -0.26 -0.04 3.15 3.05 1wysA12 PHE 39 HB3 -0.00 -0.15 0.01 -0.04 3.06 2.88 1wysA12 PHE 39 HD2 -0.17 0.24 -0.52 -0.04 7.28 6.79 1wysA12 PHE 39 HE2 -0.81 -0.03 -0.06 -0.04 7.38 6.43 1wysA12 PHE 39 HZ -0.22 -0.01 -0.01 -0.04 7.32 7.04 1wysA12 CYS 40 H -0.18 0.07 0.05 -0.55 8.50 7.89 1wysA12 CYS 40 HA -0.97 0.30 0.38 -0.75 4.58 3.53 1wysA12 CYS 40 HB2 -0.69 -0.02 0.10 -0.04 2.97 2.32 1wysA12 CYS 40 HB3 -1.88 0.12 0.02 -0.04 2.97 1.20 1wysA12 LEU 41 H -0.02 0.20 0.16 -0.55 8.37 8.17 1wysA12 LEU 41 HA -0.02 0.13 0.35 -0.75 4.35 4.05 1wysA12 LEU 41 HB2 0.30 0.06 0.15 -0.04 1.64 2.11 1wysA12 LEU 41 HB3 0.04 -0.03 0.08 -0.04 1.64 1.69 1wysA12 LEU 41 HG -0.19 0.00 0.08 -0.04 1.64 1.50 1wysA12 LEU 41 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 1wysA12 LEU 41 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 1wysA12 GLU 42 H -0.14 -0.01 -0.44 -0.55 8.60 7.47 1wysA12 GLU 42 HA -0.08 0.16 0.50 -0.75 4.29 4.11 1wysA12 GLU 42 HB2 -0.31 -0.08 0.02 -0.04 2.09 1.68 1wysA12 GLU 42 HB3 -0.28 0.07 -0.01 -0.04 1.99 1.72 1wysA12 GLU 42 HG2 -0.08 0.06 -0.00 -0.04 2.34 2.28 1wysA12 GLU 42 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 1wysA12 HIS 43 H -0.07 0.12 -0.28 -0.55 8.41 7.64 1wysA12 HIS 43 HA 0.12 0.20 0.77 -0.75 4.63 4.96 1wysA12 HIS 43 HB2 0.00 -0.13 0.04 -0.04 3.26 3.13 1wysA12 HIS 43 HB3 0.06 0.02 0.12 -0.04 3.20 3.35 1wysA12 HIS 43 HD2 0.09 0.09 -0.17 -0.04 6.97 6.94 1wysA12 HIS 43 HE1 0.16 -0.03 -0.06 -0.04 7.75 7.77 1wysA12 ARG 44 H 0.08 0.17 -0.57 -0.55 8.46 7.58 1wysA12 ARG 44 HA 0.14 0.08 0.34 -0.75 4.34 4.15 1wysA12 ARG 44 HB2 -0.07 -0.01 -0.04 -0.04 1.90 1.74 1wysA12 ARG 44 HB3 -0.03 -0.00 -0.04 -0.04 1.80 1.69 1wysA12 ARG 44 HG2 -0.07 0.24 0.05 -0.04 1.67 1.84 1wysA12 ARG 44 HG3 -0.06 -0.06 -0.37 -0.04 1.67 1.14 1wysA12 ARG 44 HD2 -0.56 -0.03 -0.01 -0.04 3.22 2.58 1wysA12 ARG 44 HD3 -0.23 0.01 0.00 -0.04 3.22 2.96 1wysA12 SER 45 H 0.09 0.15 -0.26 -0.55 8.46 7.89 1wysA12 SER 45 HA 0.03 0.09 0.55 -0.75 4.49 4.42 1wysA12 SER 45 HB2 0.01 0.11 0.07 -0.04 3.95 4.09 1wysA12 SER 45 HB3 0.03 -0.12 0.00 -0.04 3.93 3.79 1wysA12 LYS 46 H 0.01 0.19 0.14 -0.55 8.42 8.22 1wysA12 LYS 46 HA -0.43 0.07 0.29 -0.75 4.32 3.49 1wysA12 LYS 46 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.91 1wysA12 LYS 46 HB3 -0.12 0.09 -0.05 -0.04 1.79 1.66 1wysA12 LYS 46 HG2 0.07 -0.10 0.00 -0.04 1.46 1.39 1wysA12 LYS 46 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 1wysA12 LYS 46 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 1wysA12 LYS 46 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 1wysA12 LYS 46 HE2 0.02 0.03 0.05 -0.04 2.99 3.04 1wysA12 LYS 46 HE3 0.03 -0.22 -0.56 -0.04 2.99 2.20 1wysA12 ASP 47 H -0.06 0.09 -0.14 -0.55 8.40 7.74 1wysA12 ASP 47 HA -0.07 0.10 0.30 -0.75 4.63 4.20 1wysA12 ASP 47 HB2 -0.03 0.02 0.07 -0.04 2.71 2.74 1wysA12 ASP 47 HB3 -0.02 -0.07 0.02 -0.04 2.70 2.59 1wysA12 SER 48 H 0.00 0.02 -0.41 -0.55 8.46 7.53 1wysA12 SER 48 HA 0.07 0.02 0.35 -0.75 4.49 4.18 1wysA12 SER 48 HB2 0.20 0.21 0.11 -0.04 3.95 4.44 1wysA12 SER 48 HB3 0.31 -0.01 0.07 -0.04 3.93 4.26 1wysA12 HIS 49 H -0.00 0.34 -0.17 -0.55 8.41 8.03 1wysA12 HIS 49 HA -0.05 0.14 0.72 -0.75 4.63 4.69 1wysA12 HIS 49 HB2 -0.17 -0.05 0.13 -0.04 3.26 3.12 1wysA12 HIS 49 HB3 -0.12 -0.03 0.05 -0.04 3.20 3.05 1wysA12 HIS 49 HD2 0.07 0.01 -0.04 -0.04 6.97 6.96 1wysA12 HIS 49 HE1 0.20 -0.05 -0.15 -0.04 7.75 7.70 1wysA12 GLY 50 H -0.09 0.57 -0.65 -0.55 8.43 7.71 1wysA12 GLY 50 HA2 -0.10 -0.04 0.24 -0.51 4.01 3.60 1wysA12 GLY 50 HA3 -0.04 -0.03 0.28 -0.51 4.01 3.71 1wysA12 CYS 51 H -0.56 0.38 -0.41 -0.55 8.50 7.36 1wysA12 CYS 51 HA 0.20 -0.00 0.31 -0.75 4.58 4.34 1wysA12 CYS 51 HB2 -0.31 -0.03 0.09 -0.04 2.97 2.68 1wysA12 CYS 51 HB3 -0.05 0.04 -0.06 -0.04 2.97 2.86 1wysA12 SER 52 H 0.13 0.04 0.18 -0.55 8.46 8.26 1wysA12 SER 52 HA 0.03 0.23 0.46 -0.75 4.49 4.45 1wysA12 SER 52 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1wysA12 SER 52 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 1wysA12 GLU 53 H 0.06 -0.09 -0.26 -0.55 8.60 7.77 1wysA12 GLU 53 HA 0.03 -0.10 0.23 -0.75 4.29 3.70 1wysA12 GLU 53 HB2 0.01 0.29 -0.24 -0.04 2.09 2.11 1wysA12 GLU 53 HB3 0.01 0.08 0.20 -0.04 1.99 2.24 1wysA12 GLU 53 HG2 0.01 -0.10 -0.04 -0.04 2.34 2.17 1wysA12 GLU 53 HG3 -0.00 0.12 -0.30 -0.04 2.34 2.12 1wysA12 VAL 54 H 0.04 -0.08 -0.18 -0.55 8.24 7.47 1wysA12 VAL 54 HA 0.02 0.26 0.57 -0.75 4.13 4.22 1wysA12 VAL 54 HB 0.02 0.04 -0.08 -0.04 2.12 2.07 1wysA12 VAL 54 HG13 0.03 -0.06 -0.04 -0.04 0.97 0.86 1wysA12 VAL 54 HG23 0.02 0.02 -0.05 -0.04 0.95 0.89 1wysA12 ASN 55 H 0.03 -0.07 -0.03 -0.55 8.53 7.91 1wysA12 ASN 55 HA 0.01 0.08 0.38 -0.75 4.76 4.48 1wysA12 ASN 55 HB2 0.02 0.09 0.17 -0.04 2.88 3.12 1wysA12 ASN 55 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1wysA12 ASN 55 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1wysA12 ASN 55 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.63 1wysA12 VAL 56 H 0.01 -0.02 -0.35 -0.55 8.24 7.33 1wysA12 VAL 56 HA 0.01 0.17 0.83 -0.75 4.13 4.38 1wysA12 VAL 56 HB 0.01 0.04 -0.08 -0.04 2.12 2.05 1wysA12 VAL 56 HG13 0.00 0.00 -0.08 -0.04 0.97 0.86 1wysA12 VAL 56 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 1wysA12 VAL 57 H 0.01 0.19 0.03 -0.55 8.24 7.92 1wysA12 VAL 57 HA 0.01 0.12 0.68 -0.75 4.13 4.18 1wysA12 VAL 57 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1wysA12 VAL 57 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 1wysA12 VAL 57 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1wysA12 LYS 58 H 0.01 0.10 0.13 -0.55 8.42 8.10 1wysA12 LYS 58 HA 0.00 -0.00 0.27 -0.75 4.32 3.83 1wysA12 LYS 58 HB2 0.01 -0.07 0.13 -0.04 1.87 1.89 1wysA12 LYS 58 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1wysA12 LYS 58 HG2 0.01 0.15 -0.36 -0.04 1.46 1.21 1wysA12 LYS 58 HG3 0.01 0.00 -0.06 -0.04 1.46 1.36 1wysA12 LYS 58 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1wysA12 LYS 58 HD3 0.01 -0.08 0.07 -0.04 1.68 1.63 1wysA12 LYS 58 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1wysA12 LYS 58 HE3 0.01 0.04 -0.08 -0.04 2.99 2.91 1wysA12 GLU 59 H 0.01 0.01 0.12 -0.55 8.60 8.19 1wysA12 GLU 59 HA 0.01 -0.03 0.39 -0.75 4.29 3.91 1wysA12 GLU 59 HB2 0.01 -0.07 0.16 -0.04 2.09 2.14 1wysA12 GLU 59 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1wysA12 GLU 59 HG2 0.01 0.18 -0.01 -0.04 2.34 2.48 1wysA12 GLU 59 HG3 0.01 -0.07 0.12 -0.04 2.34 2.36 1wysA12 ARG 60 H 0.01 -0.01 0.17 -0.55 8.46 8.08 1wysA12 ARG 60 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1wysA12 ARG 60 HB2 0.01 0.26 0.09 -0.04 1.90 2.22 1wysA12 ARG 60 HB3 0.01 -0.13 0.01 -0.04 1.80 1.65 1wysA12 ARG 60 HG2 0.01 -0.02 0.16 -0.04 1.67 1.77 1wysA12 ARG 60 HG3 0.01 -0.03 0.08 -0.04 1.67 1.68 1wysA12 ARG 60 HD2 0.01 0.05 0.07 -0.04 3.22 3.30 1wysA12 ARG 60 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1wysA12 PRO 61 HA 0.02 0.14 0.35 -0.51 4.44 4.44 1wysA12 PRO 61 HB2 0.01 -0.03 0.14 -0.04 2.28 2.35 1wysA12 PRO 61 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1wysA12 PRO 61 HG2 0.01 -0.15 0.14 -0.04 2.03 2.00 1wysA12 PRO 61 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1wysA12 PRO 61 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 1wysA12 PRO 61 HD3 0.01 0.19 0.11 -0.04 3.65 3.92 1wysA12 LYS 62 H 0.01 0.08 0.04 -0.55 8.42 8.00 1wysA12 LYS 62 HA 0.03 0.05 0.32 -0.75 4.32 3.96 1wysA12 LYS 62 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 1wysA12 LYS 62 HB3 0.02 -0.12 0.12 -0.04 1.79 1.76 1wysA12 LYS 62 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1wysA12 LYS 62 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1wysA12 LYS 62 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1wysA12 LYS 62 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1wysA12 LYS 62 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1wysA12 LYS 62 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1wysA12 THR 63 H 0.02 0.00 -0.18 -0.55 8.28 7.57 1wysA12 THR 63 HA 0.02 0.03 0.42 -0.75 4.39 4.11 1wysA12 THR 63 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 1wysA12 THR 63 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1wysA12 ASP 64 H 0.04 0.34 0.37 -0.55 8.40 8.60 1wysA12 ASP 64 HA 0.01 -0.06 0.41 -0.75 4.63 4.24 1wysA12 ASP 64 HB2 0.02 -0.16 0.05 -0.04 2.71 2.58 1wysA12 ASP 64 HB3 0.03 0.41 -0.54 -0.04 2.70 2.56 1wysA12 GLU 65 H -0.01 0.13 0.10 -0.55 8.60 8.27 1wysA12 GLU 65 HA -0.14 0.08 0.67 -0.75 4.29 4.15 1wysA12 GLU 65 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 1wysA12 GLU 65 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 1wysA12 GLU 65 HG2 -0.01 -0.03 0.16 -0.04 2.34 2.42 1wysA12 GLU 65 HG3 -0.01 0.02 0.19 -0.04 2.34 2.49 1wysA12 HIS 66 H -0.43 0.21 0.26 -0.55 8.41 7.91 1wysA12 HIS 66 HA 0.01 0.13 0.74 -0.75 4.63 4.75 1wysA12 HIS 66 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 1wysA12 HIS 66 HB3 0.01 0.09 0.02 -0.04 3.20 3.27 1wysA12 HIS 66 HD2 0.01 -0.04 -0.25 -0.04 6.97 6.64 1wysA12 HIS 66 HE1 0.00 -0.02 0.05 -0.04 7.75 7.75 1wysA12 LYS 67 H 0.11 0.23 0.20 -0.55 8.42 8.41 1wysA12 LYS 67 HA 0.09 0.17 0.80 -0.75 4.32 4.62 1wysA12 LYS 67 HB2 0.04 -0.00 -0.03 -0.04 1.87 1.84 1wysA12 LYS 67 HB3 0.05 -0.02 -0.07 -0.04 1.79 1.71 1wysA12 LYS 67 HG2 -0.01 0.12 -0.33 -0.04 1.46 1.21 1wysA12 LYS 67 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.32 1wysA12 LYS 67 HD2 0.04 -0.03 0.03 -0.04 1.69 1.70 1wysA12 LYS 67 HD3 0.02 0.06 0.13 -0.04 1.68 1.86 1wysA12 LYS 67 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1wysA12 LYS 67 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1wysA12 SER 68 H 0.08 0.29 0.14 -0.55 8.46 8.43 1wysA12 SER 68 HA 0.08 0.08 0.70 -0.75 4.49 4.60 1wysA12 SER 68 HB2 0.05 0.08 -0.24 -0.04 3.95 3.81 1wysA12 SER 68 HB3 0.05 0.04 -0.06 -0.04 3.93 3.92 1wysA12 TYR 69 H 0.16 0.11 0.14 -0.55 8.29 8.15 1wysA12 TYR 69 HA 0.01 0.18 0.62 -0.75 4.56 4.62 1wysA12 TYR 69 HB2 0.01 0.03 0.08 -0.04 3.06 3.13 1wysA12 TYR 69 HB3 0.01 -0.09 0.16 -0.04 2.98 3.01 1wysA12 TYR 69 HD2 0.00 -0.03 0.01 -0.04 7.15 7.09 1wysA12 TYR 69 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 1wysA12 SER 70 H 0.08 -0.00 0.08 -0.55 8.46 8.07 1wysA12 SER 70 HA -0.02 0.01 0.27 -0.75 4.49 4.00 1wysA12 SER 70 HB2 -0.12 0.27 0.06 -0.04 3.95 4.13 1wysA12 SER 70 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.94 1wysA12 GLY 71 H 0.05 -0.04 -0.07 -0.55 8.43 7.83 1wysA12 GLY 71 HA2 -0.27 0.21 0.63 -0.51 4.01 4.07 1wysA12 GLY 71 HA3 0.09 -0.03 0.26 -0.51 4.01 3.82 1wysA12 PRO 72 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1wysA12 PRO 72 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1wysA12 PRO 72 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1wysA12 PRO 72 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.02 1wysA12 PRO 72 HG3 -0.04 0.04 0.09 -0.04 2.03 2.07 1wysA12 PRO 72 HD2 -0.08 0.04 0.26 -0.04 3.68 3.85 1wysA12 PRO 72 HD3 -0.10 0.33 0.31 -0.04 3.65 4.15 1wysA12 SER 73 H 0.01 0.15 0.20 -0.55 8.46 8.27 1wysA12 SER 73 HA 0.02 0.21 0.90 -0.75 4.49 4.87 1wysA12 SER 73 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1wysA12 SER 73 HB3 0.01 0.00 0.06 -0.04 3.93 3.97 1wysA12 SER 74 H 0.01 0.29 0.20 -0.55 8.46 8.42 1wysA12 SER 74 HA 0.00 0.10 0.47 -0.75 4.49 4.31 1wysA12 SER 74 HB2 0.00 0.16 -0.22 -0.04 3.95 3.85 1wysA12 SER 74 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.76 1wysA12 GLY 75 H 0.00 0.13 0.06 -0.55 8.43 8.07 1wysA12 GLY 75 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 1wysA12 GLY 75 HA3 0.00 0.25 0.69 -0.51 4.01 4.44