============================================================================= 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 -6.575 12.757 -2.107 -99.200 -91.000 HIS 29 0.900 0.121 -0.159 -9.407 -99.200 -91.000 TYR 34 0.840 -10.402 -1.904 0.707 -99.200 -91.000 HIS 45 0.900 -6.186 -5.114 5.229 -99.200 -91.000 TYR 48 0.840 -0.463 -8.705 -2.332 -99.200 -91.000 HIS 60 0.900 9.123 -2.138 -7.452 -99.200 -91.000 PHE 67 1.000 3.344 9.268 0.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjvA19 MET 1 HA -0.01 -0.01 0.22 -0.75 4.52 3.97 1yjvA19 MET 1 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 1yjvA19 MET 1 HB3 -0.01 0.02 -0.03 -0.04 2.03 1.98 1yjvA19 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.63 1yjvA19 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 1yjvA19 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1yjvA19 GLY 2 H -0.02 0.17 -0.10 -0.55 8.43 7.93 1yjvA19 GLY 2 HA2 -0.03 0.13 0.66 -0.51 4.01 4.26 1yjvA19 GLY 2 HA3 -0.02 -0.02 0.40 -0.51 4.01 3.86 1yjvA19 ASP 3 H -0.06 0.36 0.01 -0.55 8.40 8.16 1yjvA19 ASP 3 HA -0.08 0.15 0.75 -0.75 4.63 4.69 1yjvA19 ASP 3 HB2 -0.04 0.09 -0.10 -0.04 2.71 2.62 1yjvA19 ASP 3 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.56 1yjvA19 GLY 4 H -0.15 0.17 0.03 -0.55 8.43 7.93 1yjvA19 GLY 4 HA2 -0.32 0.07 0.46 -0.51 4.01 3.71 1yjvA19 GLY 4 HA3 -0.92 0.18 0.43 -0.51 4.01 3.18 1yjvA19 VAL 5 H 0.03 0.29 0.10 -0.55 8.24 8.11 1yjvA19 VAL 5 HA 0.09 0.22 0.87 -0.75 4.13 4.56 1yjvA19 VAL 5 HB -0.02 0.05 0.10 -0.04 2.12 2.21 1yjvA19 VAL 5 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.95 1yjvA19 VAL 5 HG23 0.03 -0.01 0.03 -0.04 0.95 0.97 1yjvA19 LEU 6 H -0.04 0.84 0.15 -0.55 8.37 8.77 1yjvA19 LEU 6 HA -0.02 0.12 0.85 -0.75 4.35 4.55 1yjvA19 LEU 6 HB2 -0.26 -0.02 -0.12 -0.04 1.64 1.21 1yjvA19 LEU 6 HB3 -0.22 -0.02 0.03 -0.04 1.64 1.40 1yjvA19 LEU 6 HG -0.05 0.07 -0.11 -0.04 1.64 1.50 1yjvA19 LEU 6 HD13 -0.71 -0.02 -0.07 -0.04 0.93 0.09 1yjvA19 LEU 6 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.66 1yjvA19 GLU 7 H -0.07 0.20 0.08 -0.55 8.60 8.27 1yjvA19 GLU 7 HA -0.08 0.35 0.98 -0.75 4.29 4.78 1yjvA19 GLU 7 HB2 -0.02 -0.06 0.24 -0.04 2.09 2.21 1yjvA19 GLU 7 HB3 0.00 0.03 0.06 -0.04 1.99 2.03 1yjvA19 GLU 7 HG2 -0.14 -0.03 -0.02 -0.04 2.34 2.11 1yjvA19 GLU 7 HG3 0.07 0.03 0.01 -0.04 2.34 2.41 1yjvA19 LEU 8 H -0.06 0.68 0.27 -0.55 8.37 8.71 1yjvA19 LEU 8 HA -0.04 0.10 0.93 -0.75 4.35 4.59 1yjvA19 LEU 8 HB2 -0.05 0.14 -0.21 -0.04 1.64 1.48 1yjvA19 LEU 8 HB3 -0.07 -0.09 -0.18 -0.04 1.64 1.25 1yjvA19 LEU 8 HG -0.08 0.02 0.05 -0.04 1.64 1.59 1yjvA19 LEU 8 HD13 -0.08 0.00 -0.20 -0.04 0.93 0.62 1yjvA19 LEU 8 HD23 -0.14 -0.03 -0.17 -0.04 0.89 0.51 1yjvA19 VAL 9 H -0.02 0.74 0.32 -0.55 8.24 8.73 1yjvA19 VAL 9 HA -0.02 0.24 1.06 -0.75 4.13 4.66 1yjvA19 VAL 9 HB -0.01 -0.00 0.18 -0.04 2.12 2.25 1yjvA19 VAL 9 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 1yjvA19 VAL 9 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 1yjvA19 VAL 10 H -0.02 0.81 0.09 -0.55 8.24 8.57 1yjvA19 VAL 10 HA -0.00 0.21 0.84 -0.75 4.13 4.42 1yjvA19 VAL 10 HB -0.05 0.00 -0.19 -0.04 2.12 1.85 1yjvA19 VAL 10 HG13 -0.07 -0.03 -0.36 -0.04 0.97 0.46 1yjvA19 VAL 10 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 1yjvA19 ARG 11 H 0.04 0.80 0.31 -0.55 8.46 9.06 1yjvA19 ARG 11 HA 0.02 0.11 0.75 -0.75 4.34 4.47 1yjvA19 ARG 11 HB2 0.03 0.02 -0.08 -0.04 1.90 1.82 1yjvA19 ARG 11 HB3 0.04 -0.00 0.06 -0.04 1.80 1.86 1yjvA19 ARG 11 HG2 0.01 0.17 -0.07 -0.04 1.67 1.73 1yjvA19 ARG 11 HG3 0.01 0.02 -0.06 -0.04 1.67 1.61 1yjvA19 ARG 11 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1yjvA19 ARG 11 HD3 0.03 -0.15 0.12 -0.04 3.22 3.18 1yjvA19 GLY 12 H 0.07 0.21 0.10 -0.55 8.43 8.27 1yjvA19 GLY 12 HA2 0.12 0.06 0.38 -0.51 4.01 4.06 1yjvA19 GLY 12 HA3 0.27 0.27 0.79 -0.51 4.01 4.83 1yjvA19 MET 13 H 0.06 0.08 -0.49 -0.55 8.47 7.57 1yjvA19 MET 13 HA -0.04 0.04 0.39 -0.75 4.52 4.16 1yjvA19 MET 13 HB2 -0.07 0.08 0.04 -0.04 2.15 2.17 1yjvA19 MET 13 HB3 -0.11 -0.08 -0.00 -0.04 2.03 1.80 1yjvA19 MET 13 HG2 -0.51 -0.03 -0.20 -0.04 2.63 1.85 1yjvA19 MET 13 HG3 -0.38 0.07 -0.27 -0.04 2.56 1.94 1yjvA19 MET 13 HE3 -0.11 -0.05 -0.25 -0.04 2.10 1.66 1yjvA19 THR 14 H 0.14 0.61 0.30 -0.55 8.28 8.77 1yjvA19 THR 14 HA 0.04 0.10 0.40 -0.75 4.39 4.17 1yjvA19 THR 14 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 1yjvA19 THR 14 HG23 0.06 0.07 0.05 -0.04 1.22 1.36 1yjvA19 CYS 15 H 0.04 0.06 -0.04 -0.55 8.50 8.02 1yjvA19 CYS 15 HA 0.00 0.26 0.75 -0.75 4.58 4.84 1yjvA19 CYS 15 HB2 0.01 -0.04 0.13 -0.04 2.97 3.02 1yjvA19 CYS 15 HB3 0.02 0.20 -0.34 -0.04 2.97 2.81 1yjvA19 ALA 16 H -0.01 0.28 0.16 -0.55 8.40 8.28 1yjvA19 ALA 16 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1yjvA19 ALA 16 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 1yjvA19 SER 17 H 0.00 0.10 -0.23 -0.55 8.46 7.78 1yjvA19 SER 17 HA 0.13 0.11 0.37 -0.75 4.49 4.35 1yjvA19 SER 17 HB2 0.08 0.01 -0.04 -0.04 3.95 3.96 1yjvA19 SER 17 HB3 0.13 0.10 0.03 -0.04 3.93 4.15 1yjvA19 CYS 18 H 0.07 0.25 -0.43 -0.55 8.50 7.84 1yjvA19 CYS 18 HA 0.16 0.17 0.68 -0.75 4.58 4.83 1yjvA19 CYS 18 HB2 -0.05 0.06 0.11 -0.04 2.97 3.05 1yjvA19 CYS 18 HB3 -0.31 0.05 -0.02 -0.04 2.97 2.65 1yjvA19 VAL 19 H -0.02 0.43 0.02 -0.55 8.24 8.13 1yjvA19 VAL 19 HA -0.09 -0.01 0.25 -0.75 4.13 3.52 1yjvA19 VAL 19 HB 0.00 0.07 0.25 -0.04 2.12 2.40 1yjvA19 VAL 19 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1yjvA19 VAL 19 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1yjvA19 HIS 20 H 0.20 0.62 -0.03 -0.55 8.41 8.65 1yjvA19 HIS 20 HA -0.03 0.02 0.32 -0.75 4.63 4.18 1yjvA19 HIS 20 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 1yjvA19 HIS 20 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 1yjvA19 HIS 20 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 1yjvA19 HIS 20 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1yjvA19 LYS 21 H 0.09 0.24 -0.54 -0.55 8.42 7.66 1yjvA19 LYS 21 HA -0.23 0.03 0.42 -0.75 4.32 3.79 1yjvA19 LYS 21 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 1yjvA19 LYS 21 HB3 0.09 0.09 0.24 -0.04 1.79 2.17 1yjvA19 LYS 21 HG2 0.13 -0.02 -0.22 -0.04 1.46 1.32 1yjvA19 LYS 21 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1yjvA19 LYS 21 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.71 1yjvA19 LYS 21 HD3 0.23 -0.03 -0.00 -0.04 1.68 1.84 1yjvA19 LYS 21 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1yjvA19 LYS 21 HE3 0.12 -0.01 -0.10 -0.04 2.99 2.96 1yjvA19 ILE 22 H -0.07 0.69 -0.06 -0.55 8.25 8.27 1yjvA19 ILE 22 HA -0.00 0.05 0.38 -0.75 4.18 3.85 1yjvA19 ILE 22 HB -0.19 0.04 0.04 -0.04 1.89 1.75 1yjvA19 ILE 22 HG12 -0.26 0.02 -0.05 -0.04 1.49 1.15 1yjvA19 ILE 22 HG13 -0.52 0.13 -0.04 -0.04 1.21 0.74 1yjvA19 ILE 22 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 1yjvA19 ILE 22 HD13 -0.98 -0.02 -0.17 -0.04 0.88 -0.34 1yjvA19 GLU 23 H -0.07 0.58 -0.12 -0.55 8.60 8.44 1yjvA19 GLU 23 HA -0.09 -0.04 0.18 -0.75 4.29 3.59 1yjvA19 GLU 23 HB2 -0.06 -0.00 0.05 -0.04 2.09 2.04 1yjvA19 GLU 23 HB3 -0.02 0.01 0.13 -0.04 1.99 2.07 1yjvA19 GLU 23 HG2 -0.13 -0.06 -0.15 -0.04 2.34 1.96 1yjvA19 GLU 23 HG3 -0.07 -0.03 -0.05 -0.04 2.34 2.16 1yjvA19 SER 24 H -0.05 0.60 -0.06 -0.55 8.46 8.40 1yjvA19 SER 24 HA -0.02 -0.02 0.24 -0.75 4.49 3.94 1yjvA19 SER 24 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 1yjvA19 SER 24 HB3 -0.11 0.09 0.13 -0.04 3.93 4.00 1yjvA19 SER 25 H -0.03 0.50 -0.40 -0.55 8.46 7.98 1yjvA19 SER 25 HA 0.03 -0.00 0.36 -0.75 4.49 4.12 1yjvA19 SER 25 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1yjvA19 SER 25 HB3 0.04 0.03 0.18 -0.04 3.93 4.14 1yjvA19 LEU 26 H -0.01 0.74 0.04 -0.55 8.37 8.60 1yjvA19 LEU 26 HA -0.09 -0.04 0.42 -0.75 4.35 3.89 1yjvA19 LEU 26 HB2 -0.07 0.19 0.12 -0.04 1.64 1.84 1yjvA19 LEU 26 HB3 -0.11 -0.06 -0.05 -0.04 1.64 1.37 1yjvA19 LEU 26 HG -0.22 -0.07 0.04 -0.04 1.64 1.35 1yjvA19 LEU 26 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1yjvA19 LEU 26 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 1yjvA19 THR 27 H -0.01 0.68 -0.17 -0.55 8.28 8.23 1yjvA19 THR 27 HA 0.02 -0.01 0.29 -0.75 4.39 3.94 1yjvA19 THR 27 HB -0.00 0.07 0.03 -0.04 4.32 4.38 1yjvA19 THR 27 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 1yjvA19 LYS 28 H 0.10 0.49 -0.59 -0.55 8.42 7.86 1yjvA19 LYS 28 HA 0.04 0.01 0.61 -0.75 4.32 4.22 1yjvA19 LYS 28 HB2 0.00 -0.13 0.10 -0.04 1.87 1.81 1yjvA19 LYS 28 HB3 0.03 0.05 0.15 -0.04 1.79 1.98 1yjvA19 LYS 28 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 1yjvA19 LYS 28 HG3 0.13 0.09 -0.00 -0.04 1.46 1.64 1yjvA19 LYS 28 HD2 -0.12 -0.05 -0.29 -0.04 1.69 1.18 1yjvA19 LYS 28 HD3 -0.06 -0.06 -0.04 -0.04 1.68 1.48 1yjvA19 LYS 28 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1yjvA19 LYS 28 HE3 -0.63 -0.00 -0.09 -0.04 2.99 2.22 1yjvA19 HIS 29 H 0.29 0.61 -0.11 -0.55 8.41 8.66 1yjvA19 HIS 29 HA 0.01 -0.00 0.60 -0.75 4.63 4.49 1yjvA19 HIS 29 HB2 0.01 0.12 0.12 -0.04 3.26 3.48 1yjvA19 HIS 29 HB3 0.02 -0.20 0.05 -0.04 3.20 3.03 1yjvA19 HIS 29 HD2 0.00 0.23 0.16 -0.04 6.97 7.32 1yjvA19 HIS 29 HE1 0.03 -0.00 -0.07 -0.04 7.75 7.66 1yjvA19 ARG 30 H 0.07 0.10 0.18 -0.55 8.46 8.25 1yjvA19 ARG 30 HA 0.06 0.26 0.57 -0.75 4.34 4.46 1yjvA19 ARG 30 HB2 0.03 0.07 0.10 -0.04 1.90 2.06 1yjvA19 ARG 30 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 1yjvA19 ARG 30 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 1yjvA19 ARG 30 HG3 0.03 0.06 0.11 -0.04 1.67 1.83 1yjvA19 ARG 30 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 1yjvA19 ARG 30 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1yjvA19 GLY 31 H 0.10 0.04 -0.07 -0.55 8.43 7.95 1yjvA19 GLY 31 HA2 0.06 0.17 0.45 -0.51 4.01 4.17 1yjvA19 GLY 31 HA3 0.08 -0.13 0.33 -0.51 4.01 3.78 1yjvA19 ILE 32 H 0.09 0.27 -0.64 -0.55 8.25 7.42 1yjvA19 ILE 32 HA 0.12 -0.03 0.95 -0.75 4.18 4.47 1yjvA19 ILE 32 HB 0.04 -0.01 0.00 -0.04 1.89 1.89 1yjvA19 ILE 32 HG12 0.01 -0.02 -0.24 -0.04 1.49 1.19 1yjvA19 ILE 32 HG13 0.08 -0.04 -0.09 -0.04 1.21 1.12 1yjvA19 ILE 32 HG23 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1yjvA19 ILE 32 HD13 0.06 0.03 -0.17 -0.04 0.88 0.75 1yjvA19 LEU 33 H 0.11 0.59 0.40 -0.55 8.37 8.93 1yjvA19 LEU 33 HA 0.08 0.18 0.75 -0.75 4.35 4.61 1yjvA19 LEU 33 HB2 0.10 -0.08 -0.24 -0.04 1.64 1.38 1yjvA19 LEU 33 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 1yjvA19 LEU 33 HG 0.04 -0.14 -0.39 -0.04 1.64 1.11 1yjvA19 LEU 33 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.69 1yjvA19 LEU 33 HD23 0.03 0.05 -0.14 -0.04 0.89 0.78 1yjvA19 TYR 34 H 0.15 0.54 0.41 -0.55 8.29 8.84 1yjvA19 TYR 34 HA 0.04 0.14 0.43 -0.75 4.56 4.42 1yjvA19 TYR 34 HB2 0.05 0.14 -0.06 -0.04 3.06 3.14 1yjvA19 TYR 34 HB3 0.09 -0.09 -0.04 -0.04 2.98 2.90 1yjvA19 TYR 34 HD2 0.09 0.02 -0.06 -0.04 7.15 7.16 1yjvA19 TYR 34 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.74 1yjvA19 CYS 35 H -0.92 0.31 0.18 -0.55 8.50 7.53 1yjvA19 CYS 35 HA -0.23 0.12 0.82 -0.75 4.58 4.53 1yjvA19 CYS 35 HB2 -0.22 0.01 0.05 -0.04 2.97 2.77 1yjvA19 CYS 35 HB3 -0.17 -0.03 -0.02 -0.04 2.97 2.71 1yjvA19 SER 36 H -0.16 0.49 0.20 -0.55 8.46 8.45 1yjvA19 SER 36 HA -0.15 0.08 0.32 -0.75 4.49 3.98 1yjvA19 SER 36 HB2 -0.04 0.11 0.11 -0.04 3.95 4.09 1yjvA19 SER 36 HB3 0.10 -0.02 0.09 -0.04 3.93 4.06 1yjvA19 VAL 37 H -0.05 0.28 0.18 -0.55 8.24 8.11 1yjvA19 VAL 37 HA -0.04 0.24 1.00 -0.75 4.13 4.58 1yjvA19 VAL 37 HB -0.10 0.05 0.00 -0.04 2.12 2.03 1yjvA19 VAL 37 HG13 -0.11 0.02 -0.27 -0.04 0.97 0.57 1yjvA19 VAL 37 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.80 1yjvA19 ALA 38 H -0.03 0.86 0.30 -0.55 8.40 8.98 1yjvA19 ALA 38 HA -0.02 0.10 0.87 -0.75 4.34 4.53 1yjvA19 ALA 38 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1yjvA19 LEU 39 H -0.03 0.21 0.12 -0.55 8.37 8.12 1yjvA19 LEU 39 HA -0.03 0.14 0.53 -0.75 4.35 4.24 1yjvA19 LEU 39 HB2 -0.01 0.20 0.05 -0.04 1.64 1.83 1yjvA19 LEU 39 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 1yjvA19 LEU 39 HG -0.03 -0.08 0.03 -0.04 1.64 1.52 1yjvA19 LEU 39 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1yjvA19 LEU 39 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.62 1yjvA19 ALA 40 H -0.01 -0.02 -0.13 -0.55 8.40 7.69 1yjvA19 ALA 40 HA -0.00 0.17 0.54 -0.75 4.34 4.28 1yjvA19 ALA 40 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1yjvA19 THR 41 H -0.00 -0.04 -0.13 -0.55 8.28 7.55 1yjvA19 THR 41 HA 0.00 0.14 0.45 -0.75 4.39 4.23 1yjvA19 THR 41 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 1yjvA19 THR 41 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1yjvA19 ASN 42 H -0.01 0.07 -0.26 -0.55 8.53 7.79 1yjvA19 ASN 42 HA -0.02 -0.01 0.42 -0.75 4.76 4.39 1yjvA19 ASN 42 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 1yjvA19 ASN 42 HB3 -0.01 0.02 0.26 -0.04 2.79 3.02 1yjvA19 ASN 42 HD21 -0.01 -0.08 0.20 -0.04 7.03 7.10 1yjvA19 ASN 42 HD22 -0.00 0.35 0.17 -0.04 7.74 8.22 1yjvA19 LYS 43 H -0.02 0.42 0.18 -0.55 8.42 8.45 1yjvA19 LYS 43 HA -0.02 0.24 1.07 -0.75 4.32 4.86 1yjvA19 LYS 43 HB2 -0.00 0.12 -0.17 -0.04 1.87 1.78 1yjvA19 LYS 43 HB3 0.00 -0.10 -0.22 -0.04 1.79 1.44 1yjvA19 LYS 43 HG2 0.01 0.04 -0.09 -0.04 1.46 1.39 1yjvA19 LYS 43 HG3 0.03 -0.00 -0.13 -0.04 1.46 1.31 1yjvA19 LYS 43 HD2 0.02 -0.12 -0.34 -0.04 1.69 1.22 1yjvA19 LYS 43 HD3 0.07 -0.04 -0.41 -0.04 1.68 1.26 1yjvA19 LYS 43 HE2 0.03 0.02 -0.10 -0.04 2.99 2.89 1yjvA19 LYS 43 HE3 0.05 -0.04 -0.13 -0.04 2.99 2.83 1yjvA19 ALA 44 H -0.03 0.72 0.32 -0.55 8.40 8.87 1yjvA19 ALA 44 HA -0.02 0.13 0.91 -0.75 4.34 4.61 1yjvA19 ALA 44 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 1yjvA19 HIS 45 H 0.06 0.66 0.22 -0.55 8.41 8.81 1yjvA19 HIS 45 HA 0.02 0.14 0.80 -0.75 4.63 4.84 1yjvA19 HIS 45 HB2 0.04 -0.04 0.01 -0.04 3.26 3.24 1yjvA19 HIS 45 HB3 0.07 -0.03 0.14 -0.04 3.20 3.34 1yjvA19 HIS 45 HD2 0.22 -0.05 -0.45 -0.04 6.97 6.64 1yjvA19 HIS 45 HE1 0.05 -0.00 -0.06 -0.04 7.75 7.68 1yjvA19 ILE 46 H -0.20 0.77 0.25 -0.55 8.25 8.52 1yjvA19 ILE 46 HA -0.03 0.24 0.96 -0.75 4.18 4.60 1yjvA19 ILE 46 HB -0.12 -0.10 0.02 -0.04 1.89 1.65 1yjvA19 ILE 46 HG12 -0.14 0.19 0.00 -0.04 1.49 1.50 1yjvA19 ILE 46 HG13 -0.18 -0.03 -0.04 -0.04 1.21 0.92 1yjvA19 ILE 46 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.83 1yjvA19 ILE 46 HD13 -0.11 -0.02 -0.20 -0.04 0.88 0.52 1yjvA19 LYS 47 H 0.13 0.82 0.37 -0.55 8.42 9.18 1yjvA19 LYS 47 HA 0.17 0.20 0.70 -0.75 4.32 4.64 1yjvA19 LYS 47 HB2 0.23 -0.07 0.11 -0.04 1.87 2.10 1yjvA19 LYS 47 HB3 0.12 0.08 0.14 -0.04 1.79 2.08 1yjvA19 LYS 47 HG2 0.22 0.05 0.04 -0.04 1.46 1.73 1yjvA19 LYS 47 HG3 0.45 -0.04 -0.36 -0.04 1.46 1.47 1yjvA19 LYS 47 HD2 0.15 0.01 -0.02 -0.04 1.69 1.79 1yjvA19 LYS 47 HD3 0.36 -0.02 -0.08 -0.04 1.68 1.91 1yjvA19 LYS 47 HE2 0.00 0.00 -0.06 -0.04 2.99 2.90 1yjvA19 LYS 47 HE3 0.11 -0.02 -0.10 -0.04 2.99 2.94 1yjvA19 TYR 48 H -0.01 0.86 0.31 -0.55 8.29 8.90 1yjvA19 TYR 48 HA 0.01 0.03 0.89 -0.75 4.56 4.73 1yjvA19 TYR 48 HB2 -0.02 0.07 -0.01 -0.04 3.06 3.06 1yjvA19 TYR 48 HB3 -0.03 -0.01 -0.36 -0.04 2.98 2.53 1yjvA19 TYR 48 HD2 -0.03 -0.00 -0.48 -0.04 7.15 6.60 1yjvA19 TYR 48 HE2 -0.04 -0.02 -0.50 -0.04 6.85 6.25 1yjvA19 ASP 49 H 0.07 0.72 0.31 -0.55 8.40 8.95 1yjvA19 ASP 49 HA -0.18 0.23 0.83 -0.75 4.63 4.76 1yjvA19 ASP 49 HB2 -0.02 0.11 0.06 -0.04 2.71 2.81 1yjvA19 ASP 49 HB3 0.02 -0.04 0.24 -0.04 2.70 2.87 1yjvA19 PRO 50 HA 0.15 -0.00 0.32 -0.51 4.44 4.40 1yjvA19 PRO 50 HB2 0.00 0.04 0.05 -0.04 2.28 2.34 1yjvA19 PRO 50 HB3 -0.11 0.04 0.10 -0.04 2.02 2.00 1yjvA19 PRO 50 HG2 -0.06 0.01 0.00 -0.04 2.03 1.94 1yjvA19 PRO 50 HG3 -0.12 0.24 0.05 -0.04 2.03 2.15 1yjvA19 PRO 50 HD2 -0.13 0.08 0.14 -0.04 3.68 3.73 1yjvA19 PRO 50 HD3 -0.36 0.27 0.04 -0.04 3.65 3.56 1yjvA19 GLU 51 H -0.00 0.09 -0.36 -0.55 8.60 7.78 1yjvA19 GLU 51 HA 0.03 0.22 0.70 -0.75 4.29 4.49 1yjvA19 GLU 51 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1yjvA19 GLU 51 HB3 0.01 0.04 -0.09 -0.04 1.99 1.90 1yjvA19 GLU 51 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.19 1yjvA19 GLU 51 HG3 -0.00 0.03 -0.06 -0.04 2.34 2.27 1yjvA19 ILE 52 H 0.05 0.07 -0.28 -0.55 8.25 7.54 1yjvA19 ILE 52 HA 0.04 0.20 0.43 -0.75 4.18 4.10 1yjvA19 ILE 52 HB 0.03 0.11 0.06 -0.04 1.89 2.04 1yjvA19 ILE 52 HG12 0.04 0.02 -0.02 -0.04 1.49 1.48 1yjvA19 ILE 52 HG13 0.06 -0.07 -0.16 -0.04 1.21 1.00 1yjvA19 ILE 52 HG23 0.04 -0.04 0.06 -0.04 0.93 0.95 1yjvA19 ILE 52 HD13 0.03 0.01 0.02 -0.04 0.88 0.91 1yjvA19 ILE 53 H 0.10 0.20 0.19 -0.55 8.25 8.18 1yjvA19 ILE 53 HA 0.11 0.13 0.66 -0.75 4.18 4.33 1yjvA19 ILE 53 HB 0.11 -0.17 -0.02 -0.04 1.89 1.77 1yjvA19 ILE 53 HG12 0.22 -0.05 -0.00 -0.04 1.49 1.61 1yjvA19 ILE 53 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 1yjvA19 ILE 53 HG23 0.15 0.08 -0.13 -0.04 0.93 0.99 1yjvA19 ILE 53 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.78 1yjvA19 GLY 54 H 0.19 0.30 0.04 -0.55 8.43 8.42 1yjvA19 GLY 54 HA2 0.20 0.13 0.33 -0.51 4.01 4.16 1yjvA19 GLY 54 HA3 0.07 0.12 0.38 -0.51 4.01 4.07 1yjvA19 PRO 55 HA -0.49 0.10 0.28 -0.51 4.44 3.82 1yjvA19 PRO 55 HB2 -0.09 0.04 -0.00 -0.04 2.28 2.18 1yjvA19 PRO 55 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 1yjvA19 PRO 55 HG2 -0.02 -0.06 0.16 -0.04 2.03 2.07 1yjvA19 PRO 55 HG3 0.05 0.12 0.10 -0.04 2.03 2.25 1yjvA19 PRO 55 HD2 0.05 0.17 0.24 -0.04 3.68 4.10 1yjvA19 PRO 55 HD3 0.18 0.18 0.21 -0.04 3.65 4.18 1yjvA19 ARG 56 H -0.11 0.22 0.04 -0.55 8.46 8.06 1yjvA19 ARG 56 HA -0.20 0.07 0.22 -0.75 4.34 3.67 1yjvA19 ARG 56 HB2 -0.12 0.03 0.10 -0.04 1.90 1.87 1yjvA19 ARG 56 HB3 -0.29 0.07 -0.03 -0.04 1.80 1.51 1yjvA19 ARG 56 HG2 -0.24 -0.08 0.12 -0.04 1.67 1.43 1yjvA19 ARG 56 HG3 -0.11 0.02 0.03 -0.04 1.67 1.57 1yjvA19 ARG 56 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 1yjvA19 ARG 56 HD3 -0.11 0.02 -0.03 -0.04 3.22 3.06 1yjvA19 ASP 57 H -0.16 0.21 -0.53 -0.55 8.40 7.38 1yjvA19 ASP 57 HA -0.29 0.05 0.44 -0.75 4.63 4.07 1yjvA19 ASP 57 HB2 0.06 0.02 0.06 -0.04 2.71 2.80 1yjvA19 ASP 57 HB3 0.02 0.21 0.04 -0.04 2.70 2.93 1yjvA19 ILE 58 H -0.18 0.32 -0.22 -0.55 8.25 7.61 1yjvA19 ILE 58 HA -0.22 0.07 0.47 -0.75 4.18 3.74 1yjvA19 ILE 58 HB -0.24 0.11 0.06 -0.04 1.89 1.77 1yjvA19 ILE 58 HG12 -0.24 -0.01 -0.02 -0.04 1.49 1.18 1yjvA19 ILE 58 HG13 -0.23 0.01 -0.00 -0.04 1.21 0.94 1yjvA19 ILE 58 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.57 1yjvA19 ILE 58 HD13 -0.48 0.01 -0.04 -0.04 0.88 0.33 1yjvA19 ILE 59 H -0.18 0.21 -0.40 -0.55 8.25 7.33 1yjvA19 ILE 59 HA -0.05 -0.01 0.32 -0.75 4.18 3.69 1yjvA19 ILE 59 HB -0.16 0.12 0.15 -0.04 1.89 1.96 1yjvA19 ILE 59 HG12 -0.07 -0.02 -0.11 -0.04 1.49 1.24 1yjvA19 ILE 59 HG13 -0.13 -0.03 -0.09 -0.04 1.21 0.92 1yjvA19 ILE 59 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.78 1yjvA19 ILE 59 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 1yjvA19 HIS 60 H -0.20 0.57 -0.00 -0.55 8.41 8.23 1yjvA19 HIS 60 HA 0.00 -0.01 0.41 -0.75 4.63 4.29 1yjvA19 HIS 60 HB2 0.03 0.16 0.12 -0.04 3.26 3.53 1yjvA19 HIS 60 HB3 0.02 -0.02 0.00 -0.04 3.20 3.16 1yjvA19 HIS 60 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.91 1yjvA19 HIS 60 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 1yjvA19 THR 61 H 0.07 0.53 -0.41 -0.55 8.28 7.92 1yjvA19 THR 61 HA 0.11 0.02 0.36 -0.75 4.39 4.13 1yjvA19 THR 61 HB -0.02 0.08 0.16 -0.04 4.32 4.49 1yjvA19 THR 61 HG23 0.16 -0.01 -0.09 -0.04 1.22 1.24 1yjvA19 ILE 62 H 0.03 0.61 -0.02 -0.55 8.25 8.32 1yjvA19 ILE 62 HA 0.21 -0.06 0.34 -0.75 4.18 3.92 1yjvA19 ILE 62 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1yjvA19 ILE 62 HG12 0.01 -0.08 -0.07 -0.04 1.49 1.31 1yjvA19 ILE 62 HG13 -0.02 0.13 -0.02 -0.04 1.21 1.26 1yjvA19 ILE 62 HG23 0.11 0.00 -0.40 -0.04 0.93 0.60 1yjvA19 ILE 62 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 1yjvA19 GLU 63 H 0.06 0.68 -0.11 -0.55 8.60 8.69 1yjvA19 GLU 63 HA 0.03 0.23 0.48 -0.75 4.29 4.27 1yjvA19 GLU 63 HB2 0.07 0.07 0.15 -0.04 2.09 2.34 1yjvA19 GLU 63 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.93 1yjvA19 GLU 63 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1yjvA19 GLU 63 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1yjvA19 SER 64 H 0.05 0.63 -0.12 -0.55 8.46 8.47 1yjvA19 SER 64 HA -0.01 -0.04 0.34 -0.75 4.49 4.02 1yjvA19 SER 64 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1yjvA19 SER 64 HB3 0.05 0.05 0.17 -0.04 3.93 4.15 1yjvA19 LEU 65 H 0.03 0.58 -0.18 -0.55 8.37 8.26 1yjvA19 LEU 65 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 1yjvA19 LEU 65 HB2 0.19 0.04 0.19 -0.04 1.64 2.02 1yjvA19 LEU 65 HB3 0.11 -0.09 -0.02 -0.04 1.64 1.59 1yjvA19 LEU 65 HG 0.08 0.12 0.01 -0.04 1.64 1.82 1yjvA19 LEU 65 HD13 0.17 -0.05 -0.15 -0.04 0.93 0.87 1yjvA19 LEU 65 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1yjvA19 GLY 66 H -0.58 0.16 0.12 -0.55 8.43 7.59 1yjvA19 GLY 66 HA2 -0.36 0.15 0.28 -0.51 4.01 3.57 1yjvA19 GLY 66 HA3 -0.81 -0.08 0.45 -0.51 4.01 3.05 1yjvA19 PHE 67 H -0.18 0.55 0.23 -0.55 8.34 8.38 1yjvA19 PHE 67 HA -0.00 0.13 0.85 -0.75 4.62 4.84 1yjvA19 PHE 67 HB2 -0.01 0.04 -0.06 -0.04 3.15 3.08 1yjvA19 PHE 67 HB3 -0.01 0.07 0.03 -0.04 3.06 3.11 1yjvA19 PHE 67 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.12 1yjvA19 PHE 67 HE2 0.00 0.04 -0.13 -0.04 7.38 7.25 1yjvA19 PHE 67 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1yjvA19 GLU 68 H 0.16 0.58 0.27 -0.55 8.60 9.07 1yjvA19 GLU 68 HA 0.05 0.18 0.78 -0.75 4.29 4.54 1yjvA19 GLU 68 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 1yjvA19 GLU 68 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1yjvA19 GLU 68 HG2 0.07 0.05 -0.20 -0.04 2.34 2.22 1yjvA19 GLU 68 HG3 0.06 -0.18 -0.01 -0.04 2.34 2.17 1yjvA19 ALA 69 H 0.02 0.29 0.19 -0.55 8.40 8.35 1yjvA19 ALA 69 HA 0.00 0.14 0.49 -0.75 4.34 4.22 1yjvA19 ALA 69 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1yjvA19 SER 70 H -0.02 0.73 0.24 -0.55 8.46 8.87 1yjvA19 SER 70 HA -0.02 0.04 0.63 -0.75 4.49 4.38 1yjvA19 SER 70 HB2 -0.01 0.12 0.03 -0.04 3.95 4.05 1yjvA19 SER 70 HB3 -0.01 0.08 -0.02 -0.04 3.93 3.95 1yjvA19 LEU 71 H -0.04 0.12 0.13 -0.55 8.37 8.04 1yjvA19 LEU 71 HA -0.05 0.03 0.66 -0.75 4.35 4.24 1yjvA19 LEU 71 HB2 -0.04 0.03 0.01 -0.04 1.64 1.61 1yjvA19 LEU 71 HB3 -0.06 -0.03 0.09 -0.04 1.64 1.59 1yjvA19 LEU 71 HG -0.03 -0.04 0.13 -0.04 1.64 1.66 1yjvA19 LEU 71 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 1yjvA19 LEU 71 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 1yjvA19 VAL 72 H -0.02 0.64 0.46 -0.55 8.24 8.76 1yjvA19 VAL 72 HA -0.01 0.16 0.76 -0.75 4.13 4.29 1yjvA19 VAL 72 HB -0.01 -0.02 0.15 -0.04 2.12 2.21 1yjvA19 VAL 72 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1yjvA19 VAL 72 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.84 1yjvA19 LYS 73 H -0.00 0.16 0.17 -0.55 8.42 8.19 1yjvA19 LYS 73 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 1yjvA19 LYS 73 HB2 0.00 0.17 0.11 -0.04 1.87 2.11 1yjvA19 LYS 73 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1yjvA19 LYS 73 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1yjvA19 LYS 73 HG3 -0.01 -0.11 -0.25 -0.04 1.46 1.05 1yjvA19 LYS 73 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1yjvA19 LYS 73 HD3 0.00 0.07 -0.05 -0.04 1.68 1.66 1yjvA19 LYS 73 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1yjvA19 LYS 73 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1yjvA19 ILE 74 H 0.00 0.70 0.31 -0.55 8.25 8.71 1yjvA19 ILE 74 HA 0.00 0.03 0.32 -0.75 4.18 3.77 1yjvA19 ILE 74 HB 0.01 0.09 0.23 -0.04 1.89 2.18 1yjvA19 ILE 74 HG12 0.01 -0.09 -0.55 -0.04 1.49 0.81 1yjvA19 ILE 74 HG13 0.01 -0.02 -0.08 -0.04 1.21 1.08 1yjvA19 ILE 74 HG23 0.00 -0.01 0.08 -0.04 0.93 0.96 1yjvA19 ILE 74 HD13 0.00 0.04 -0.01 -0.04 0.88 0.86 1yjvA19 GLU 75 H 0.01 0.50 -0.17 -0.55 8.60 8.39 1yjvA19 GLU 75 HA 0.01 0.11 0.25 -0.75 4.29 3.90 1yjvA19 GLU 75 HB2 0.01 0.22 -0.24 -0.04 2.09 2.04 1yjvA19 GLU 75 HB3 0.01 -0.03 -0.25 -0.04 1.99 1.68 1yjvA19 GLU 75 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1yjvA19 GLU 75 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31