============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 20 0.900 -12.401 1.805 4.422 -99.200 -91.000 HIS 29 0.900 2.048 8.690 2.439 -99.200 -91.000 TYR 34 0.840 -6.819 2.677 -7.547 -99.200 -91.000 HIS 45 0.900 -1.700 -3.020 -9.074 -99.200 -91.000 TYR 48 0.840 5.868 3.575 -4.820 -99.200 -91.000 HIS 60 0.900 9.341 5.040 6.971 -99.200 -91.000 PHE 67 1.000 -2.936 -2.763 8.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA20 MET 1 HA 0.02 -0.07 0.21 -0.75 4.52 3.93 1yjuA20 MET 1 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 1yjuA20 MET 1 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.97 1yjuA20 MET 1 HG2 0.01 0.01 0.04 -0.04 2.63 2.64 1yjuA20 MET 1 HG3 0.01 0.01 -0.01 -0.04 2.56 2.53 1yjuA20 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1yjuA20 GLY 2 H 0.01 0.06 0.06 -0.55 8.43 8.01 1yjuA20 GLY 2 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1yjuA20 GLY 2 HA3 0.00 0.13 0.44 -0.51 4.01 4.07 1yjuA20 ASP 3 H 0.00 0.15 0.02 -0.55 8.40 8.02 1yjuA20 ASP 3 HA 0.02 0.09 0.34 -0.75 4.63 4.32 1yjuA20 ASP 3 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1yjuA20 ASP 3 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1yjuA20 GLY 4 H -0.02 0.59 -0.22 -0.55 8.43 8.23 1yjuA20 GLY 4 HA2 -0.08 -0.04 0.30 -0.51 4.01 3.69 1yjuA20 GLY 4 HA3 -0.13 0.12 0.33 -0.51 4.01 3.82 1yjuA20 VAL 5 H -0.12 0.10 0.21 -0.55 8.24 7.89 1yjuA20 VAL 5 HA -0.13 0.16 0.87 -0.75 4.13 4.27 1yjuA20 VAL 5 HB -0.13 -0.02 0.00 -0.04 2.12 1.93 1yjuA20 VAL 5 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 1yjuA20 VAL 5 HG23 -0.08 -0.03 0.04 -0.04 0.95 0.85 1yjuA20 LEU 6 H -0.22 0.83 0.29 -0.55 8.37 8.73 1yjuA20 LEU 6 HA -0.14 0.06 0.70 -0.75 4.35 4.21 1yjuA20 LEU 6 HB2 -0.59 0.04 -0.14 -0.04 1.64 0.91 1yjuA20 LEU 6 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.73 1yjuA20 LEU 6 HG 0.18 -0.05 -0.02 -0.04 1.64 1.70 1yjuA20 LEU 6 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1yjuA20 LEU 6 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1yjuA20 GLU 7 H -0.13 0.13 0.11 -0.55 8.60 8.16 1yjuA20 GLU 7 HA -0.13 0.19 0.84 -0.75 4.29 4.44 1yjuA20 GLU 7 HB2 -0.19 0.11 0.27 -0.04 2.09 2.24 1yjuA20 GLU 7 HB3 -0.08 -0.20 0.24 -0.04 1.99 1.91 1yjuA20 GLU 7 HG2 -0.09 0.06 0.02 -0.04 2.34 2.30 1yjuA20 GLU 7 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.22 1yjuA20 LEU 8 H -0.02 0.56 0.41 -0.55 8.37 8.78 1yjuA20 LEU 8 HA -0.00 0.04 1.03 -0.75 4.35 4.66 1yjuA20 LEU 8 HB2 0.02 0.12 -0.01 -0.04 1.64 1.73 1yjuA20 LEU 8 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.46 1yjuA20 LEU 8 HG 0.03 0.07 0.10 -0.04 1.64 1.81 1yjuA20 LEU 8 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 1yjuA20 LEU 8 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.78 1yjuA20 VAL 9 H 0.00 0.67 0.35 -0.55 8.24 8.71 1yjuA20 VAL 9 HA 0.00 0.15 0.93 -0.75 4.13 4.46 1yjuA20 VAL 9 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 1yjuA20 VAL 9 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1yjuA20 VAL 9 HG23 0.00 0.03 -0.00 -0.04 0.95 0.94 1yjuA20 VAL 10 H -0.01 0.86 0.19 -0.55 8.24 8.74 1yjuA20 VAL 10 HA 0.04 0.22 0.78 -0.75 4.13 4.42 1yjuA20 VAL 10 HB 0.01 -0.01 -0.29 -0.04 2.12 1.78 1yjuA20 VAL 10 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 1yjuA20 VAL 10 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1yjuA20 ARG 11 H 0.05 0.77 0.23 -0.55 8.46 8.96 1yjuA20 ARG 11 HA 0.01 0.10 0.75 -0.75 4.34 4.45 1yjuA20 ARG 11 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 1yjuA20 ARG 11 HB3 0.02 0.00 0.01 -0.04 1.80 1.80 1yjuA20 ARG 11 HG2 0.05 0.16 0.07 -0.04 1.67 1.90 1yjuA20 ARG 11 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.56 1yjuA20 ARG 11 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 1yjuA20 ARG 11 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 1yjuA20 GLY 12 H 0.04 0.22 0.13 -0.55 8.43 8.28 1yjuA20 GLY 12 HA2 0.11 0.02 0.34 -0.51 4.01 3.97 1yjuA20 GLY 12 HA3 0.26 0.18 0.71 -0.51 4.01 4.65 1yjuA20 MET 13 H -0.08 0.12 -0.26 -0.55 8.47 7.71 1yjuA20 MET 13 HA 0.01 0.08 0.39 -0.75 4.52 4.25 1yjuA20 MET 13 HB2 -0.39 -0.11 -0.17 -0.04 2.15 1.43 1yjuA20 MET 13 HB3 -1.44 0.07 -0.11 -0.04 2.03 0.51 1yjuA20 MET 13 HG2 -0.32 0.18 -0.10 -0.04 2.63 2.35 1yjuA20 MET 13 HG3 -0.18 -0.04 -0.14 -0.04 2.56 2.17 1yjuA20 MET 13 HE3 -0.09 0.05 -0.20 -0.04 2.10 1.81 1yjuA20 THR 14 H -0.02 0.26 0.25 -0.55 8.28 8.22 1yjuA20 THR 14 HA -0.04 0.06 0.44 -0.75 4.39 4.10 1yjuA20 THR 14 HB 0.00 0.19 -0.01 -0.04 4.32 4.46 1yjuA20 THR 14 HG23 0.03 0.02 -0.03 -0.04 1.22 1.19 1yjuA20 CYS 15 H -0.03 0.16 0.10 -0.55 8.50 8.19 1yjuA20 CYS 15 HA -0.04 0.07 0.42 -0.75 4.58 4.27 1yjuA20 CYS 15 HB2 -0.03 0.16 0.08 -0.04 2.97 3.15 1yjuA20 CYS 15 HB3 -0.04 -0.03 0.14 -0.04 2.97 3.00 1yjuA20 ALA 16 H -0.07 0.21 0.17 -0.55 8.40 8.17 1yjuA20 ALA 16 HA -0.10 0.04 0.34 -0.75 4.34 3.87 1yjuA20 ALA 16 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 1yjuA20 SER 17 H -0.16 0.04 -0.38 -0.55 8.46 7.41 1yjuA20 SER 17 HA -0.46 0.09 0.43 -0.75 4.49 3.80 1yjuA20 SER 17 HB2 -0.02 0.10 -0.01 -0.04 3.95 3.98 1yjuA20 SER 17 HB3 -0.08 0.02 0.08 -0.04 3.93 3.91 1yjuA20 CYS 18 H -0.05 0.46 0.03 -0.55 8.50 8.39 1yjuA20 CYS 18 HA 0.13 0.10 0.31 -0.75 4.58 4.35 1yjuA20 CYS 18 HB2 -0.07 -0.00 0.15 -0.04 2.97 3.01 1yjuA20 CYS 18 HB3 -0.10 0.00 0.04 -0.04 2.97 2.88 1yjuA20 VAL 19 H -0.09 0.44 -0.25 -0.55 8.24 7.79 1yjuA20 VAL 19 HA -0.11 0.01 0.31 -0.75 4.13 3.59 1yjuA20 VAL 19 HB -0.08 0.01 -0.01 -0.04 2.12 2.00 1yjuA20 VAL 19 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1yjuA20 VAL 19 HG23 -0.07 -0.03 -0.19 -0.04 0.95 0.62 1yjuA20 HIS 20 H -0.00 0.70 -0.06 -0.55 8.41 8.50 1yjuA20 HIS 20 HA -0.02 -0.03 0.33 -0.75 4.63 4.15 1yjuA20 HIS 20 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.30 1yjuA20 HIS 20 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.24 1yjuA20 HIS 20 HD2 0.00 -0.05 0.00 -0.04 6.97 6.88 1yjuA20 HIS 20 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.69 1yjuA20 LYS 21 H 0.21 0.44 -0.46 -0.55 8.42 8.05 1yjuA20 LYS 21 HA 0.13 0.00 0.33 -0.75 4.32 4.03 1yjuA20 LYS 21 HB2 0.19 0.09 0.07 -0.04 1.87 2.18 1yjuA20 LYS 21 HB3 0.20 0.07 0.13 -0.04 1.79 2.15 1yjuA20 LYS 21 HG2 0.15 0.00 -0.14 -0.04 1.46 1.43 1yjuA20 LYS 21 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 1yjuA20 LYS 21 HD2 0.14 -0.05 -0.06 -0.04 1.69 1.68 1yjuA20 LYS 21 HD3 0.20 0.02 -0.06 -0.04 1.68 1.80 1yjuA20 LYS 21 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1yjuA20 LYS 21 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.96 1yjuA20 ILE 22 H 0.05 0.53 -0.12 -0.55 8.25 8.16 1yjuA20 ILE 22 HA 0.12 0.07 0.41 -0.75 4.18 4.03 1yjuA20 ILE 22 HB -0.05 0.12 0.17 -0.04 1.89 2.09 1yjuA20 ILE 22 HG12 0.13 0.00 -0.00 -0.04 1.49 1.57 1yjuA20 ILE 22 HG13 -0.10 0.12 0.05 -0.04 1.21 1.25 1yjuA20 ILE 22 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 1yjuA20 ILE 22 HD13 -0.57 -0.02 -0.11 -0.04 0.88 0.14 1yjuA20 GLU 23 H -0.00 0.26 -0.10 -0.55 8.60 8.21 1yjuA20 GLU 23 HA -0.06 -0.02 0.30 -0.75 4.29 3.75 1yjuA20 GLU 23 HB2 -0.13 0.07 0.04 -0.04 2.09 2.03 1yjuA20 GLU 23 HB3 -0.07 -0.12 0.01 -0.04 1.99 1.78 1yjuA20 GLU 23 HG2 0.01 0.09 0.16 -0.04 2.34 2.56 1yjuA20 GLU 23 HG3 -0.03 0.08 0.14 -0.04 2.34 2.49 1yjuA20 SER 24 H -0.03 0.64 -0.04 -0.55 8.46 8.48 1yjuA20 SER 24 HA -0.07 -0.03 0.32 -0.75 4.49 3.95 1yjuA20 SER 24 HB2 -0.18 -0.06 0.12 -0.04 3.95 3.79 1yjuA20 SER 24 HB3 -0.07 0.06 0.08 -0.04 3.93 3.96 1yjuA20 SER 25 H 0.02 0.53 -0.40 -0.55 8.46 8.07 1yjuA20 SER 25 HA 0.04 0.02 0.56 -0.75 4.49 4.36 1yjuA20 SER 25 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 1yjuA20 SER 25 HB3 0.08 0.06 0.22 -0.04 3.93 4.26 1yjuA20 LEU 26 H 0.02 0.73 0.12 -0.55 8.37 8.68 1yjuA20 LEU 26 HA -0.16 -0.01 0.25 -0.75 4.35 3.68 1yjuA20 LEU 26 HB2 -0.07 0.05 0.09 -0.04 1.64 1.68 1yjuA20 LEU 26 HB3 -0.19 -0.06 -0.10 -0.04 1.64 1.25 1yjuA20 LEU 26 HG -0.20 -0.05 -0.01 -0.04 1.64 1.34 1yjuA20 LEU 26 HD13 0.05 0.05 -0.00 -0.04 0.93 0.99 1yjuA20 LEU 26 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 1yjuA20 THR 27 H -0.05 0.74 -0.16 -0.55 8.28 8.26 1yjuA20 THR 27 HA -0.05 -0.06 0.27 -0.75 4.39 3.80 1yjuA20 THR 27 HB -0.04 -0.03 -0.02 -0.04 4.32 4.19 1yjuA20 THR 27 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.95 1yjuA20 LYS 28 H 0.05 0.54 -0.47 -0.55 8.42 7.98 1yjuA20 LYS 28 HA 0.03 -0.01 0.30 -0.75 4.32 3.89 1yjuA20 LYS 28 HB2 0.07 0.09 0.08 -0.04 1.87 2.07 1yjuA20 LYS 28 HB3 0.02 -0.10 0.12 -0.04 1.79 1.80 1yjuA20 LYS 28 HG2 0.01 -0.08 0.11 -0.04 1.46 1.46 1yjuA20 LYS 28 HG3 0.03 0.15 0.30 -0.04 1.46 1.90 1yjuA20 LYS 28 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 1yjuA20 LYS 28 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1yjuA20 LYS 28 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1yjuA20 LYS 28 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1yjuA20 HIS 29 H 0.25 0.60 -0.35 -0.55 8.41 8.36 1yjuA20 HIS 29 HA -0.01 0.04 0.51 -0.75 4.63 4.41 1yjuA20 HIS 29 HB2 -0.02 0.03 0.04 -0.04 3.26 3.27 1yjuA20 HIS 29 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 1yjuA20 HIS 29 HD2 -0.01 0.13 0.02 -0.04 6.97 7.07 1yjuA20 HIS 29 HE1 -0.02 0.00 -0.35 -0.04 7.75 7.34 1yjuA20 ARG 30 H 0.07 0.51 -0.23 -0.55 8.46 8.25 1yjuA20 ARG 30 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1yjuA20 ARG 30 HB2 0.03 0.14 0.23 -0.04 1.90 2.26 1yjuA20 ARG 30 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 1yjuA20 ARG 30 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.57 1yjuA20 ARG 30 HG3 0.03 0.20 -0.52 -0.04 1.67 1.35 1yjuA20 ARG 30 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1yjuA20 ARG 30 HD3 0.01 -0.08 0.01 -0.04 3.22 3.13 1yjuA20 GLY 31 H 0.07 0.06 -0.65 -0.55 8.43 7.36 1yjuA20 GLY 31 HA2 0.04 0.15 0.62 -0.51 4.01 4.31 1yjuA20 GLY 31 HA3 0.04 0.12 0.16 -0.51 4.01 3.83 1yjuA20 ILE 32 H 0.02 0.28 -0.40 -0.55 8.25 7.61 1yjuA20 ILE 32 HA 0.09 0.07 0.82 -0.75 4.18 4.40 1yjuA20 ILE 32 HB -0.02 0.04 -0.13 -0.04 1.89 1.73 1yjuA20 ILE 32 HG12 -0.10 -0.13 -0.33 -0.04 1.49 0.89 1yjuA20 ILE 32 HG13 -0.15 0.04 -0.49 -0.04 1.21 0.57 1yjuA20 ILE 32 HG23 0.00 -0.03 -0.24 -0.04 0.93 0.62 1yjuA20 ILE 32 HD13 -0.18 0.01 -0.20 -0.04 0.88 0.47 1yjuA20 LEU 33 H 0.10 0.62 0.32 -0.55 8.37 8.87 1yjuA20 LEU 33 HA 0.07 0.15 0.78 -0.75 4.35 4.60 1yjuA20 LEU 33 HB2 0.10 0.00 -0.07 -0.04 1.64 1.63 1yjuA20 LEU 33 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 1yjuA20 LEU 33 HG 0.05 -0.07 -0.14 -0.04 1.64 1.44 1yjuA20 LEU 33 HD13 0.05 0.03 -0.12 -0.04 0.93 0.84 1yjuA20 LEU 33 HD23 0.07 -0.00 -0.28 -0.04 0.89 0.64 1yjuA20 TYR 34 H 0.13 0.62 0.33 -0.55 8.29 8.81 1yjuA20 TYR 34 HA 0.02 0.15 0.51 -0.75 4.56 4.48 1yjuA20 TYR 34 HB2 0.00 0.07 -0.30 -0.04 3.06 2.79 1yjuA20 TYR 34 HB3 0.02 -0.06 -0.06 -0.04 2.98 2.84 1yjuA20 TYR 34 HD2 -0.02 0.08 -0.10 -0.04 7.15 7.07 1yjuA20 TYR 34 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1yjuA20 CYS 35 H -0.95 0.29 0.06 -0.55 8.50 7.34 1yjuA20 CYS 35 HA 0.02 0.20 0.59 -0.75 4.58 4.63 1yjuA20 CYS 35 HB2 -0.20 0.02 0.11 -0.04 2.97 2.85 1yjuA20 CYS 35 HB3 -0.07 -0.07 -0.04 -0.04 2.97 2.74 1yjuA20 SER 36 H 0.17 0.66 0.08 -0.55 8.46 8.82 1yjuA20 SER 36 HA 0.13 0.17 0.84 -0.75 4.49 4.88 1yjuA20 SER 36 HB2 0.28 0.06 0.05 -0.04 3.95 4.30 1yjuA20 SER 36 HB3 0.14 -0.07 0.20 -0.04 3.93 4.16 1yjuA20 VAL 37 H 0.02 0.24 -0.07 -0.55 8.24 7.88 1yjuA20 VAL 37 HA 0.01 0.25 0.84 -0.75 4.13 4.48 1yjuA20 VAL 37 HB -0.01 0.03 0.12 -0.04 2.12 2.22 1yjuA20 VAL 37 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 1yjuA20 VAL 37 HG23 -0.02 -0.04 -0.09 -0.04 0.95 0.76 1yjuA20 ALA 38 H 0.02 0.69 0.27 -0.55 8.40 8.84 1yjuA20 ALA 38 HA 0.01 0.09 0.47 -0.75 4.34 4.16 1yjuA20 ALA 38 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1yjuA20 LEU 39 H -0.02 0.37 0.18 -0.55 8.37 8.36 1yjuA20 LEU 39 HA -0.04 0.11 0.28 -0.75 4.35 3.94 1yjuA20 LEU 39 HB2 -0.04 0.02 0.07 -0.04 1.64 1.66 1yjuA20 LEU 39 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 1yjuA20 LEU 39 HG -0.03 0.09 -0.02 -0.04 1.64 1.63 1yjuA20 LEU 39 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1yjuA20 LEU 39 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 1yjuA20 ALA 40 H -0.01 0.06 -0.23 -0.55 8.40 7.67 1yjuA20 ALA 40 HA -0.01 0.07 0.28 -0.75 4.34 3.93 1yjuA20 ALA 40 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1yjuA20 THR 41 H -0.00 0.29 -0.28 -0.55 8.28 7.74 1yjuA20 THR 41 HA -0.00 0.17 0.75 -0.75 4.39 4.56 1yjuA20 THR 41 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 1yjuA20 THR 41 HG23 0.01 -0.05 0.04 -0.04 1.22 1.18 1yjuA20 ASN 42 H -0.01 0.28 -0.04 -0.55 8.53 8.22 1yjuA20 ASN 42 HA -0.04 -0.04 0.20 -0.75 4.76 4.13 1yjuA20 ASN 42 HB2 -0.01 0.05 -0.35 -0.04 2.88 2.53 1yjuA20 ASN 42 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.82 1yjuA20 ASN 42 HD21 -0.03 0.54 0.13 -0.04 7.03 7.63 1yjuA20 ASN 42 HD22 -0.04 -0.04 0.03 -0.04 7.74 7.65 1yjuA20 LYS 43 H -0.00 0.17 -0.09 -0.55 8.42 7.94 1yjuA20 LYS 43 HA -0.00 0.20 0.99 -0.75 4.32 4.76 1yjuA20 LYS 43 HB2 0.00 0.06 -0.12 -0.04 1.87 1.77 1yjuA20 LYS 43 HB3 0.01 -0.04 -0.15 -0.04 1.79 1.57 1yjuA20 LYS 43 HG2 0.01 0.08 -0.44 -0.04 1.46 1.07 1yjuA20 LYS 43 HG3 0.01 -0.02 -0.19 -0.04 1.46 1.22 1yjuA20 LYS 43 HD2 0.05 -0.14 -0.10 -0.04 1.69 1.46 1yjuA20 LYS 43 HD3 0.11 -0.02 -0.22 -0.04 1.68 1.50 1yjuA20 LYS 43 HE2 0.04 0.03 -0.08 -0.04 2.99 2.93 1yjuA20 LYS 43 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.94 1yjuA20 ALA 44 H 0.01 0.80 0.25 -0.55 8.40 8.90 1yjuA20 ALA 44 HA 0.04 0.10 0.67 -0.75 4.34 4.39 1yjuA20 ALA 44 HB3 0.01 0.01 -0.03 -0.04 1.41 1.37 1yjuA20 HIS 45 H 0.15 0.72 0.08 -0.55 8.41 8.82 1yjuA20 HIS 45 HA 0.03 0.09 0.80 -0.75 4.63 4.80 1yjuA20 HIS 45 HB2 0.04 0.03 0.12 -0.04 3.26 3.40 1yjuA20 HIS 45 HB3 0.09 -0.10 0.23 -0.04 3.20 3.38 1yjuA20 HIS 45 HD2 0.07 -0.05 -0.62 -0.04 6.97 6.32 1yjuA20 HIS 45 HE1 -0.01 0.13 -0.01 -0.04 7.75 7.81 1yjuA20 ILE 46 H 0.00 0.41 0.04 -0.55 8.25 8.15 1yjuA20 ILE 46 HA 0.14 0.28 0.97 -0.75 4.18 4.82 1yjuA20 ILE 46 HB 0.17 0.12 0.17 -0.04 1.89 2.30 1yjuA20 ILE 46 HG12 0.06 -0.10 -0.23 -0.04 1.49 1.18 1yjuA20 ILE 46 HG13 0.06 0.12 -0.07 -0.04 1.21 1.28 1yjuA20 ILE 46 HG23 0.18 -0.00 -0.21 -0.04 0.93 0.86 1yjuA20 ILE 46 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 1yjuA20 LYS 47 H 0.20 0.67 0.19 -0.55 8.42 8.93 1yjuA20 LYS 47 HA 0.00 0.30 0.92 -0.75 4.32 4.79 1yjuA20 LYS 47 HB2 0.18 -0.11 0.13 -0.04 1.87 2.03 1yjuA20 LYS 47 HB3 0.08 0.04 -0.06 -0.04 1.79 1.81 1yjuA20 LYS 47 HG2 0.22 0.01 -0.13 -0.04 1.46 1.53 1yjuA20 LYS 47 HG3 0.25 -0.05 -0.12 -0.04 1.46 1.50 1yjuA20 LYS 47 HD2 0.06 -0.06 -0.06 -0.04 1.69 1.60 1yjuA20 LYS 47 HD3 0.07 0.23 -0.05 -0.04 1.68 1.88 1yjuA20 LYS 47 HE2 0.26 0.02 -0.06 -0.04 2.99 3.17 1yjuA20 LYS 47 HE3 0.07 -0.05 -0.06 -0.04 2.99 2.91 1yjuA20 TYR 48 H -0.17 0.88 0.15 -0.55 8.29 8.60 1yjuA20 TYR 48 HA 0.01 -0.05 0.61 -0.75 4.56 4.38 1yjuA20 TYR 48 HB2 -0.02 0.24 0.05 -0.04 3.06 3.29 1yjuA20 TYR 48 HB3 -0.02 -0.04 -0.22 -0.04 2.98 2.66 1yjuA20 TYR 48 HD2 -0.01 0.02 -0.52 -0.04 7.15 6.59 1yjuA20 TYR 48 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.63 1yjuA20 ASP 49 H 0.16 0.25 0.02 -0.55 8.40 8.28 1yjuA20 ASP 49 HA 0.03 0.18 0.72 -0.75 4.63 4.80 1yjuA20 ASP 49 HB2 0.05 0.06 0.04 -0.04 2.71 2.82 1yjuA20 ASP 49 HB3 0.07 -0.05 0.11 -0.04 2.70 2.79 1yjuA20 PRO 50 HA 0.35 -0.05 0.30 -0.51 4.44 4.52 1yjuA20 PRO 50 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 1yjuA20 PRO 50 HB3 0.20 0.01 0.12 -0.04 2.02 2.31 1yjuA20 PRO 50 HG2 0.04 0.04 0.14 -0.04 2.03 2.22 1yjuA20 PRO 50 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 1yjuA20 PRO 50 HD2 0.01 0.19 0.28 -0.04 3.68 4.12 1yjuA20 PRO 50 HD3 -0.06 0.23 0.20 -0.04 3.65 3.98 1yjuA20 GLU 51 H 0.06 0.21 -0.17 -0.55 8.60 8.16 1yjuA20 GLU 51 HA 0.04 0.05 0.22 -0.75 4.29 3.85 1yjuA20 GLU 51 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1yjuA20 GLU 51 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 1yjuA20 GLU 51 HG2 0.04 0.02 -0.00 -0.04 2.34 2.35 1yjuA20 GLU 51 HG3 0.03 0.02 -0.13 -0.04 2.34 2.23 1yjuA20 ILE 52 H 0.07 0.36 -0.44 -0.55 8.25 7.69 1yjuA20 ILE 52 HA 0.03 0.15 0.78 -0.75 4.18 4.39 1yjuA20 ILE 52 HB 0.04 0.02 0.15 -0.04 1.89 2.06 1yjuA20 ILE 52 HG12 0.08 0.11 0.07 -0.04 1.49 1.71 1yjuA20 ILE 52 HG13 0.05 0.04 -0.11 -0.04 1.21 1.15 1yjuA20 ILE 52 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1yjuA20 ILE 52 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.81 1yjuA20 ILE 53 H 0.04 0.33 -0.06 -0.55 8.25 8.01 1yjuA20 ILE 53 HA 0.01 0.11 0.73 -0.75 4.18 4.27 1yjuA20 ILE 53 HB -0.00 0.07 -0.29 -0.04 1.89 1.62 1yjuA20 ILE 53 HG12 -0.11 -0.03 -0.08 -0.04 1.49 1.23 1yjuA20 ILE 53 HG13 0.06 0.03 0.09 -0.04 1.21 1.35 1yjuA20 ILE 53 HG23 -0.22 0.03 -0.15 -0.04 0.93 0.55 1yjuA20 ILE 53 HD13 -0.13 -0.04 -0.19 -0.04 0.88 0.48 1yjuA20 GLY 54 H 0.00 0.26 0.25 -0.55 8.43 8.39 1yjuA20 GLY 54 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 1yjuA20 GLY 54 HA3 -0.03 0.07 0.57 -0.51 4.01 4.10 1yjuA20 PRO 55 HA -0.31 0.12 0.35 -0.51 4.44 4.09 1yjuA20 PRO 55 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1yjuA20 PRO 55 HB3 0.14 0.07 0.07 -0.04 2.02 2.26 1yjuA20 PRO 55 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.11 1yjuA20 PRO 55 HG3 0.07 0.10 0.09 -0.04 2.03 2.25 1yjuA20 PRO 55 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 1yjuA20 PRO 55 HD3 0.14 0.15 0.17 -0.04 3.65 4.07 1yjuA20 ARG 56 H -0.09 0.18 -0.03 -0.55 8.46 7.97 1yjuA20 ARG 56 HA -0.27 0.03 0.25 -0.75 4.34 3.60 1yjuA20 ARG 56 HB2 -0.07 0.04 0.05 -0.04 1.90 1.88 1yjuA20 ARG 56 HB3 -0.26 0.05 -0.02 -0.04 1.80 1.54 1yjuA20 ARG 56 HG2 -0.09 0.01 0.04 -0.04 1.67 1.60 1yjuA20 ARG 56 HG3 -0.05 -0.03 0.08 -0.04 1.67 1.63 1yjuA20 ARG 56 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1yjuA20 ARG 56 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1yjuA20 ASP 57 H -0.10 0.19 -0.42 -0.55 8.40 7.52 1yjuA20 ASP 57 HA 0.17 0.03 0.37 -0.75 4.63 4.45 1yjuA20 ASP 57 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1yjuA20 ASP 57 HB3 -0.02 0.16 0.03 -0.04 2.70 2.83 1yjuA20 ILE 58 H -0.15 0.31 -0.16 -0.55 8.25 7.70 1yjuA20 ILE 58 HA -0.07 0.02 0.37 -0.75 4.18 3.75 1yjuA20 ILE 58 HB -0.23 0.12 0.13 -0.04 1.89 1.87 1yjuA20 ILE 58 HG12 -0.35 -0.04 -0.05 -0.04 1.49 1.01 1yjuA20 ILE 58 HG13 -0.35 -0.00 -0.04 -0.04 1.21 0.78 1yjuA20 ILE 58 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.65 1yjuA20 ILE 58 HD13 -0.60 0.03 -0.11 -0.04 0.88 0.17 1yjuA20 ILE 59 H -0.14 0.57 -0.17 -0.55 8.25 7.96 1yjuA20 ILE 59 HA -0.02 -0.02 0.36 -0.75 4.18 3.74 1yjuA20 ILE 59 HB -0.24 0.10 0.10 -0.04 1.89 1.81 1yjuA20 ILE 59 HG12 -0.09 0.13 -0.18 -0.04 1.49 1.30 1yjuA20 ILE 59 HG13 -0.06 -0.04 -0.11 -0.04 1.21 0.96 1yjuA20 ILE 59 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1yjuA20 ILE 59 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1yjuA20 HIS 60 H -0.27 0.73 -0.10 -0.55 8.41 8.22 1yjuA20 HIS 60 HA 0.01 -0.04 0.38 -0.75 4.63 4.22 1yjuA20 HIS 60 HB2 0.02 0.17 0.18 -0.04 3.26 3.59 1yjuA20 HIS 60 HB3 0.00 -0.05 0.03 -0.04 3.20 3.13 1yjuA20 HIS 60 HD2 0.00 -0.04 -0.00 -0.04 6.97 6.88 1yjuA20 HIS 60 HE1 -0.00 -0.05 -0.11 -0.04 7.75 7.54 1yjuA20 THR 61 H 0.15 0.57 -0.08 -0.55 8.28 8.38 1yjuA20 THR 61 HA 0.09 -0.00 0.33 -0.75 4.39 4.05 1yjuA20 THR 61 HB 0.17 0.05 0.13 -0.04 4.32 4.64 1yjuA20 THR 61 HG23 0.18 -0.01 -0.09 -0.04 1.22 1.25 1yjuA20 ILE 62 H 0.08 0.67 -0.13 -0.55 8.25 8.32 1yjuA20 ILE 62 HA 0.19 -0.07 0.35 -0.75 4.18 3.90 1yjuA20 ILE 62 HB 0.07 0.12 0.16 -0.04 1.89 2.19 1yjuA20 ILE 62 HG12 0.10 -0.10 -0.03 -0.04 1.49 1.42 1yjuA20 ILE 62 HG13 0.05 0.18 0.01 -0.04 1.21 1.41 1yjuA20 ILE 62 HG23 0.20 0.03 -0.16 -0.04 0.93 0.95 1yjuA20 ILE 62 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.70 1yjuA20 GLU 63 H 0.06 0.64 0.02 -0.55 8.60 8.77 1yjuA20 GLU 63 HA -0.01 0.14 0.39 -0.75 4.29 4.05 1yjuA20 GLU 63 HB2 0.01 -0.04 -0.04 -0.04 2.09 1.98 1yjuA20 GLU 63 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 1yjuA20 GLU 63 HG2 0.06 -0.10 -0.04 -0.04 2.34 2.23 1yjuA20 GLU 63 HG3 0.08 0.20 0.10 -0.04 2.34 2.68 1yjuA20 SER 64 H 0.03 0.63 -0.05 -0.55 8.46 8.52 1yjuA20 SER 64 HA -0.03 -0.03 0.25 -0.75 4.49 3.92 1yjuA20 SER 64 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1yjuA20 SER 64 HB3 0.02 0.07 0.09 -0.04 3.93 4.07 1yjuA20 LEU 65 H -0.03 0.65 -0.14 -0.55 8.37 8.30 1yjuA20 LEU 65 HA -0.09 -0.02 0.57 -0.75 4.35 4.06 1yjuA20 LEU 65 HB2 -0.05 0.08 0.17 -0.04 1.64 1.80 1yjuA20 LEU 65 HB3 -0.05 -0.12 -0.07 -0.04 1.64 1.36 1yjuA20 LEU 65 HG 0.04 0.09 0.06 -0.04 1.64 1.79 1yjuA20 LEU 65 HD13 0.17 -0.04 -0.13 -0.04 0.93 0.89 1yjuA20 LEU 65 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 1yjuA20 GLY 66 H -0.48 0.42 -0.00 -0.55 8.43 7.83 1yjuA20 GLY 66 HA2 -0.42 0.09 0.46 -0.51 4.01 3.64 1yjuA20 GLY 66 HA3 -1.40 -0.13 0.24 -0.51 4.01 2.21 1yjuA20 PHE 67 H -0.37 0.41 0.21 -0.55 8.34 8.04 1yjuA20 PHE 67 HA 0.01 0.13 0.07 -0.75 4.62 4.07 1yjuA20 PHE 67 HB2 0.01 -0.05 -0.15 -0.04 3.15 2.93 1yjuA20 PHE 67 HB3 0.01 0.04 -0.31 -0.04 3.06 2.76 1yjuA20 PHE 67 HD2 0.01 0.04 -0.18 -0.04 7.28 7.11 1yjuA20 PHE 67 HE2 0.02 0.02 -0.14 -0.04 7.38 7.24 1yjuA20 PHE 67 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 1yjuA20 GLU 68 H 0.14 0.54 0.31 -0.55 8.60 9.05 1yjuA20 GLU 68 HA 0.06 0.08 0.68 -0.75 4.29 4.35 1yjuA20 GLU 68 HB2 0.04 0.03 0.12 -0.04 2.09 2.25 1yjuA20 GLU 68 HB3 0.05 -0.05 0.15 -0.04 1.99 2.11 1yjuA20 GLU 68 HG2 0.03 0.04 -0.16 -0.04 2.34 2.22 1yjuA20 GLU 68 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 1yjuA20 ALA 69 H 0.05 0.18 0.24 -0.55 8.40 8.32 1yjuA20 ALA 69 HA 0.04 0.27 1.03 -0.75 4.34 4.93 1yjuA20 ALA 69 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 1yjuA20 SER 70 H 0.02 0.66 0.33 -0.55 8.46 8.92 1yjuA20 SER 70 HA 0.01 0.08 0.52 -0.75 4.49 4.35 1yjuA20 SER 70 HB2 0.01 0.00 -0.23 -0.04 3.95 3.70 1yjuA20 SER 70 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 1yjuA20 LEU 71 H 0.01 0.16 0.16 -0.55 8.37 8.15 1yjuA20 LEU 71 HA 0.00 0.06 0.63 -0.75 4.35 4.29 1yjuA20 LEU 71 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 1yjuA20 LEU 71 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 1yjuA20 LEU 71 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1yjuA20 LEU 71 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1yjuA20 LEU 71 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1yjuA20 VAL 72 H -0.02 0.54 0.48 -0.55 8.24 8.70 1yjuA20 VAL 72 HA -0.01 0.19 0.86 -0.75 4.13 4.41 1yjuA20 VAL 72 HB -0.01 0.02 -0.04 -0.04 2.12 2.05 1yjuA20 VAL 72 HG13 -0.00 0.03 -0.20 -0.04 0.97 0.75 1yjuA20 VAL 72 HG23 -0.02 -0.03 -0.27 -0.04 0.95 0.59 1yjuA20 LYS 73 H -0.04 0.50 0.32 -0.55 8.42 8.65 1yjuA20 LYS 73 HA -0.08 -0.18 0.45 -0.75 4.32 3.76 1yjuA20 LYS 73 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 1yjuA20 LYS 73 HB3 -0.03 0.18 -0.02 -0.04 1.79 1.88 1yjuA20 LYS 73 HG2 -0.05 -0.04 -0.08 -0.04 1.46 1.25 1yjuA20 LYS 73 HG3 -0.06 0.05 0.05 -0.04 1.46 1.46 1yjuA20 LYS 73 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 1yjuA20 LYS 73 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1yjuA20 LYS 73 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1yjuA20 LYS 73 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1yjuA20 ILE 74 H -0.08 0.25 0.17 -0.55 8.25 8.05 1yjuA20 ILE 74 HA -0.03 0.13 0.55 -0.75 4.18 4.07 1yjuA20 ILE 74 HB -0.02 0.17 -0.03 -0.04 1.89 1.97 1yjuA20 ILE 74 HG12 -0.00 -0.12 0.05 -0.04 1.49 1.37 1yjuA20 ILE 74 HG13 -0.00 0.05 -0.04 -0.04 1.21 1.17 1yjuA20 ILE 74 HG23 -0.02 0.00 -0.28 -0.04 0.93 0.59 1yjuA20 ILE 74 HD13 0.00 0.00 -0.24 -0.04 0.88 0.60 1yjuA20 GLU 75 H -0.01 0.19 0.02 -0.55 8.60 8.26 1yjuA20 GLU 75 HA 0.03 0.08 0.16 -0.75 4.29 3.81 1yjuA20 GLU 75 HB2 0.04 0.16 0.30 -0.04 2.09 2.56 1yjuA20 GLU 75 HB3 0.21 0.02 0.08 -0.04 1.99 2.26 1yjuA20 GLU 75 HG2 0.07 0.02 -0.01 -0.04 2.34 2.39 1yjuA20 GLU 75 HG3 0.04 -0.05 -0.12 -0.04 2.34 2.17