============================================================================= 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 -7.403 11.854 -1.630 -99.200 -91.000 HIS 29 0.900 -0.100 0.518 -9.721 -99.200 -91.000 TYR 34 0.840 -10.661 -1.584 0.184 -99.200 -91.000 HIS 45 0.900 -5.388 -5.628 5.348 -99.200 -91.000 TYR 48 0.840 -0.182 -8.718 -3.531 -99.200 -91.000 HIS 60 0.900 9.956 -1.808 -6.851 -99.200 -91.000 PHE 67 1.000 3.383 8.888 0.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjvA20 MET 1 HA -0.02 -0.12 0.14 -0.75 4.52 3.77 1yjvA20 MET 1 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.11 1yjvA20 MET 1 HB3 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1yjvA20 MET 1 HG2 -0.01 0.00 0.02 -0.04 2.63 2.60 1yjvA20 MET 1 HG3 -0.01 0.01 0.00 -0.04 2.56 2.53 1yjvA20 MET 1 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 1yjvA20 GLY 2 H -0.01 0.03 0.07 -0.55 8.43 7.97 1yjvA20 GLY 2 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 1yjvA20 GLY 2 HA3 -0.01 0.09 0.61 -0.51 4.01 4.19 1yjvA20 ASP 3 H -0.03 0.03 0.07 -0.55 8.40 7.91 1yjvA20 ASP 3 HA -0.05 0.26 0.44 -0.75 4.63 4.52 1yjvA20 ASP 3 HB2 -0.04 -0.05 -0.31 -0.04 2.71 2.27 1yjvA20 ASP 3 HB3 -0.07 -0.08 -0.11 -0.04 2.70 2.41 1yjvA20 GLY 4 H -0.18 0.11 -0.01 -0.55 8.43 7.80 1yjvA20 GLY 4 HA2 -0.39 0.08 0.52 -0.51 4.01 3.71 1yjvA20 GLY 4 HA3 -0.80 0.13 0.40 -0.51 4.01 3.24 1yjvA20 VAL 5 H -0.21 0.13 0.07 -0.55 8.24 7.67 1yjvA20 VAL 5 HA -0.15 0.18 0.86 -0.75 4.13 4.27 1yjvA20 VAL 5 HB -0.05 -0.01 0.10 -0.04 2.12 2.13 1yjvA20 VAL 5 HG13 -0.08 -0.01 0.06 -0.04 0.97 0.90 1yjvA20 VAL 5 HG23 -0.14 0.02 -0.09 -0.04 0.95 0.70 1yjvA20 LEU 6 H -0.12 0.84 0.42 -0.55 8.37 8.97 1yjvA20 LEU 6 HA -0.08 0.09 0.77 -0.75 4.35 4.38 1yjvA20 LEU 6 HB2 0.20 0.03 -0.07 -0.04 1.64 1.76 1yjvA20 LEU 6 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 1yjvA20 LEU 6 HG 0.21 -0.10 -0.05 -0.04 1.64 1.67 1yjvA20 LEU 6 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 1yjvA20 LEU 6 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 1yjvA20 GLU 7 H -0.08 0.30 0.25 -0.55 8.60 8.51 1yjvA20 GLU 7 HA -0.07 0.26 0.74 -0.75 4.29 4.46 1yjvA20 GLU 7 HB2 -0.21 -0.01 0.01 -0.04 2.09 1.84 1yjvA20 GLU 7 HB3 -0.06 0.07 0.05 -0.04 1.99 2.00 1yjvA20 GLU 7 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1yjvA20 GLU 7 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 1yjvA20 LEU 8 H -0.01 0.20 0.13 -0.55 8.37 8.15 1yjvA20 LEU 8 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1yjvA20 LEU 8 HB2 0.01 -0.02 -0.27 -0.04 1.64 1.32 1yjvA20 LEU 8 HB3 0.00 0.05 0.14 -0.04 1.64 1.79 1yjvA20 LEU 8 HG 0.00 -0.02 -0.38 -0.04 1.64 1.20 1yjvA20 LEU 8 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1yjvA20 LEU 8 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1yjvA20 VAL 9 H 0.00 0.70 0.28 -0.55 8.24 8.67 1yjvA20 VAL 9 HA -0.00 0.20 0.93 -0.75 4.13 4.51 1yjvA20 VAL 9 HB 0.01 0.04 0.18 -0.04 2.12 2.31 1yjvA20 VAL 9 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1yjvA20 VAL 9 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1yjvA20 VAL 10 H -0.02 0.77 0.28 -0.55 8.24 8.72 1yjvA20 VAL 10 HA 0.02 0.19 0.98 -0.75 4.13 4.56 1yjvA20 VAL 10 HB -0.09 -0.03 -0.06 -0.04 2.12 1.89 1yjvA20 VAL 10 HG13 -0.13 0.00 -0.20 -0.04 0.97 0.60 1yjvA20 VAL 10 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 1yjvA20 ARG 11 H 0.06 0.66 0.22 -0.55 8.46 8.84 1yjvA20 ARG 11 HA 0.03 0.08 0.64 -0.75 4.34 4.34 1yjvA20 ARG 11 HB2 0.07 -0.01 0.02 -0.04 1.90 1.94 1yjvA20 ARG 11 HB3 0.05 -0.00 0.05 -0.04 1.80 1.85 1yjvA20 ARG 11 HG2 0.03 0.02 -0.17 -0.04 1.67 1.50 1yjvA20 ARG 11 HG3 0.04 0.04 -0.21 -0.04 1.67 1.50 1yjvA20 ARG 11 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.15 1yjvA20 ARG 11 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 1yjvA20 GLY 12 H 0.07 0.17 0.13 -0.55 8.43 8.25 1yjvA20 GLY 12 HA2 0.12 0.02 0.30 -0.51 4.01 3.95 1yjvA20 GLY 12 HA3 0.27 0.26 0.56 -0.51 4.01 4.60 1yjvA20 MET 13 H 0.00 0.22 -0.28 -0.55 8.47 7.86 1yjvA20 MET 13 HA -0.08 0.08 0.48 -0.75 4.52 4.24 1yjvA20 MET 13 HB2 -0.10 0.10 0.11 -0.04 2.15 2.22 1yjvA20 MET 13 HB3 -0.13 -0.13 0.03 -0.04 2.03 1.77 1yjvA20 MET 13 HG2 -0.59 -0.02 -0.24 -0.04 2.63 1.74 1yjvA20 MET 13 HG3 -0.64 0.06 -0.27 -0.04 2.56 1.67 1yjvA20 MET 13 HE3 -0.11 -0.02 -0.23 -0.04 2.10 1.70 1yjvA20 THR 14 H 0.13 0.70 0.19 -0.55 8.28 8.75 1yjvA20 THR 14 HA 0.04 0.09 0.24 -0.75 4.39 4.00 1yjvA20 THR 14 HB 0.07 0.06 0.05 -0.04 4.32 4.45 1yjvA20 THR 14 HG23 0.08 0.01 0.01 -0.04 1.22 1.29 1yjvA20 CYS 15 H 0.05 0.13 -0.14 -0.55 8.50 7.99 1yjvA20 CYS 15 HA 0.01 0.20 0.47 -0.75 4.58 4.51 1yjvA20 CYS 15 HB2 0.02 -0.03 0.19 -0.04 2.97 3.11 1yjvA20 CYS 15 HB3 0.03 0.25 -0.12 -0.04 2.97 3.09 1yjvA20 ALA 16 H -0.00 0.28 0.16 -0.55 8.40 8.29 1yjvA20 ALA 16 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1yjvA20 ALA 16 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1yjvA20 SER 17 H 0.04 0.08 -0.31 -0.55 8.46 7.72 1yjvA20 SER 17 HA 0.24 0.10 0.39 -0.75 4.49 4.47 1yjvA20 SER 17 HB2 0.07 0.00 0.06 -0.04 3.95 4.05 1yjvA20 SER 17 HB3 0.10 0.02 -0.00 -0.04 3.93 4.01 1yjvA20 CYS 18 H 0.10 0.18 -0.27 -0.55 8.50 7.95 1yjvA20 CYS 18 HA 0.26 0.14 0.40 -0.75 4.58 4.62 1yjvA20 CYS 18 HB2 0.02 -0.01 0.10 -0.04 2.97 3.04 1yjvA20 CYS 18 HB3 -0.02 0.09 -0.00 -0.04 2.97 2.99 1yjvA20 VAL 19 H 0.02 0.36 -0.13 -0.55 8.24 7.94 1yjvA20 VAL 19 HA -0.09 0.03 0.31 -0.75 4.13 3.63 1yjvA20 VAL 19 HB 0.02 0.09 0.19 -0.04 2.12 2.38 1yjvA20 VAL 19 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 1yjvA20 VAL 19 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1yjvA20 HIS 20 H 0.21 0.66 0.01 -0.55 8.41 8.74 1yjvA20 HIS 20 HA -0.02 -0.01 0.34 -0.75 4.63 4.19 1yjvA20 HIS 20 HB2 -0.00 -0.01 0.10 -0.04 3.26 3.31 1yjvA20 HIS 20 HB3 -0.00 -0.02 0.10 -0.04 3.20 3.23 1yjvA20 HIS 20 HD2 0.02 0.12 0.15 -0.04 6.97 7.22 1yjvA20 HIS 20 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1yjvA20 LYS 21 H 0.12 0.48 -0.34 -0.55 8.42 8.13 1yjvA20 LYS 21 HA -0.15 -0.00 0.48 -0.75 4.32 3.89 1yjvA20 LYS 21 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 1yjvA20 LYS 21 HB3 0.16 0.09 0.18 -0.04 1.79 2.17 1yjvA20 LYS 21 HG2 0.14 0.00 -0.27 -0.04 1.46 1.29 1yjvA20 LYS 21 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.40 1yjvA20 LYS 21 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.61 1yjvA20 LYS 21 HD3 0.30 -0.03 -0.08 -0.04 1.68 1.82 1yjvA20 LYS 21 HE2 0.04 -0.04 -0.15 -0.04 2.99 2.81 1yjvA20 LYS 21 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1yjvA20 ILE 22 H 0.01 0.58 -0.17 -0.55 8.25 8.12 1yjvA20 ILE 22 HA 0.06 0.05 0.40 -0.75 4.18 3.93 1yjvA20 ILE 22 HB -0.08 0.10 0.17 -0.04 1.89 2.03 1yjvA20 ILE 22 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.44 1yjvA20 ILE 22 HG13 -0.15 0.17 0.04 -0.04 1.21 1.23 1yjvA20 ILE 22 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1yjvA20 ILE 22 HD13 -0.65 -0.04 -0.11 -0.04 0.88 0.04 1yjvA20 GLU 23 H -0.02 0.41 -0.05 -0.55 8.60 8.40 1yjvA20 GLU 23 HA -0.06 -0.03 0.22 -0.75 4.29 3.67 1yjvA20 GLU 23 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 1yjvA20 GLU 23 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.00 1yjvA20 GLU 23 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1yjvA20 GLU 23 HG3 0.03 0.03 0.15 -0.04 2.34 2.51 1yjvA20 SER 24 H -0.06 0.66 -0.07 -0.55 8.46 8.45 1yjvA20 SER 24 HA -0.04 -0.03 0.29 -0.75 4.49 3.96 1yjvA20 SER 24 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.80 1yjvA20 SER 24 HB3 -0.14 0.12 0.10 -0.04 3.93 3.97 1yjvA20 SER 25 H -0.02 0.40 -0.51 -0.55 8.46 7.79 1yjvA20 SER 25 HA 0.04 0.03 0.63 -0.75 4.49 4.44 1yjvA20 SER 25 HB2 0.03 0.06 0.20 -0.04 3.95 4.20 1yjvA20 SER 25 HB3 0.09 -0.08 0.02 -0.04 3.93 3.92 1yjvA20 LEU 26 H -0.03 0.72 0.10 -0.55 8.37 8.60 1yjvA20 LEU 26 HA -0.32 -0.02 0.22 -0.75 4.35 3.48 1yjvA20 LEU 26 HB2 -0.08 0.08 0.07 -0.04 1.64 1.67 1yjvA20 LEU 26 HB3 -0.11 -0.04 -0.10 -0.04 1.64 1.35 1yjvA20 LEU 26 HG -0.11 -0.06 -0.07 -0.04 1.64 1.37 1yjvA20 LEU 26 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.44 1yjvA20 LEU 26 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1yjvA20 THR 27 H -0.03 0.76 -0.16 -0.55 8.28 8.30 1yjvA20 THR 27 HA -0.02 -0.03 0.21 -0.75 4.39 3.79 1yjvA20 THR 27 HB -0.03 -0.03 0.01 -0.04 4.32 4.24 1yjvA20 THR 27 HG23 -0.11 -0.02 -0.03 -0.04 1.22 1.02 1yjvA20 LYS 28 H 0.09 0.55 -0.59 -0.55 8.42 7.93 1yjvA20 LYS 28 HA 0.03 0.02 0.52 -0.75 4.32 4.13 1yjvA20 LYS 28 HB2 0.10 0.08 0.08 -0.04 1.87 2.10 1yjvA20 LYS 28 HB3 0.00 -0.10 0.08 -0.04 1.79 1.73 1yjvA20 LYS 28 HG2 0.04 0.27 0.18 -0.04 1.46 1.91 1yjvA20 LYS 28 HG3 0.03 -0.10 0.12 -0.04 1.46 1.47 1yjvA20 LYS 28 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1yjvA20 LYS 28 HD3 0.00 0.03 0.04 -0.04 1.68 1.72 1yjvA20 LYS 28 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1yjvA20 LYS 28 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1yjvA20 HIS 29 H 0.29 0.63 -0.16 -0.55 8.41 8.62 1yjvA20 HIS 29 HA -0.01 0.04 0.11 -0.75 4.63 4.02 1yjvA20 HIS 29 HB2 -0.01 0.14 -0.01 -0.04 3.26 3.33 1yjvA20 HIS 29 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.06 1yjvA20 HIS 29 HD2 -0.01 0.17 -0.02 -0.04 6.97 7.07 1yjvA20 HIS 29 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.62 1yjvA20 ARG 30 H 0.07 0.26 -0.59 -0.55 8.46 7.65 1yjvA20 ARG 30 HA 0.04 0.08 0.35 -0.75 4.34 4.05 1yjvA20 ARG 30 HB2 0.02 0.10 0.09 -0.04 1.90 2.08 1yjvA20 ARG 30 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1yjvA20 ARG 30 HG2 0.01 0.26 -0.16 -0.04 1.67 1.74 1yjvA20 ARG 30 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.53 1yjvA20 ARG 30 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1yjvA20 ARG 30 HD3 0.01 -0.07 0.02 -0.04 3.22 3.15 1yjvA20 GLY 31 H 0.06 0.66 -0.29 -0.55 8.43 8.32 1yjvA20 GLY 31 HA2 0.06 0.07 0.56 -0.51 4.01 4.19 1yjvA20 GLY 31 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 1yjvA20 ILE 32 H 0.06 0.85 -0.36 -0.55 8.25 8.25 1yjvA20 ILE 32 HA 0.10 0.03 0.73 -0.75 4.18 4.29 1yjvA20 ILE 32 HB 0.02 -0.02 -0.17 -0.04 1.89 1.68 1yjvA20 ILE 32 HG12 0.02 0.08 -0.22 -0.04 1.49 1.33 1yjvA20 ILE 32 HG13 0.03 0.03 -0.13 -0.04 1.21 1.10 1yjvA20 ILE 32 HG23 0.01 -0.02 -0.35 -0.04 0.93 0.53 1yjvA20 ILE 32 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.54 1yjvA20 LEU 33 H 0.10 0.58 0.28 -0.55 8.37 8.78 1yjvA20 LEU 33 HA 0.07 0.15 0.77 -0.75 4.35 4.58 1yjvA20 LEU 33 HB2 0.09 -0.03 -0.06 -0.04 1.64 1.60 1yjvA20 LEU 33 HB3 0.08 0.01 -0.03 -0.04 1.64 1.65 1yjvA20 LEU 33 HG 0.06 -0.16 -0.36 -0.04 1.64 1.14 1yjvA20 LEU 33 HD13 0.02 0.01 -0.20 -0.04 0.93 0.71 1yjvA20 LEU 33 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1yjvA20 TYR 34 H 0.12 0.55 0.33 -0.55 8.29 8.73 1yjvA20 TYR 34 HA 0.02 0.14 0.54 -0.75 4.56 4.51 1yjvA20 TYR 34 HB2 0.01 0.09 -0.31 -0.04 3.06 2.81 1yjvA20 TYR 34 HB3 0.02 -0.06 -0.08 -0.04 2.98 2.82 1yjvA20 TYR 34 HD2 -0.00 0.06 -0.13 -0.04 7.15 7.03 1yjvA20 TYR 34 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 1yjvA20 CYS 35 H -1.03 0.25 0.07 -0.55 8.50 7.25 1yjvA20 CYS 35 HA 0.01 0.13 0.74 -0.75 4.58 4.70 1yjvA20 CYS 35 HB2 -0.11 0.05 -0.10 -0.04 2.97 2.77 1yjvA20 CYS 35 HB3 -0.20 0.00 0.14 -0.04 2.97 2.87 1yjvA20 SER 36 H 0.16 0.67 0.01 -0.55 8.46 8.75 1yjvA20 SER 36 HA 0.20 0.13 0.81 -0.75 4.49 4.87 1yjvA20 SER 36 HB2 0.26 0.00 0.00 -0.04 3.95 4.17 1yjvA20 SER 36 HB3 0.14 0.10 0.25 -0.04 3.93 4.38 1yjvA20 VAL 37 H 0.04 0.22 -0.03 -0.55 8.24 7.92 1yjvA20 VAL 37 HA 0.01 0.26 0.87 -0.75 4.13 4.51 1yjvA20 VAL 37 HB -0.05 -0.02 0.03 -0.04 2.12 2.03 1yjvA20 VAL 37 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.86 1yjvA20 VAL 37 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1yjvA20 ALA 38 H -0.02 0.67 0.24 -0.55 8.40 8.75 1yjvA20 ALA 38 HA -0.01 0.06 0.44 -0.75 4.34 4.09 1yjvA20 ALA 38 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1yjvA20 LEU 39 H -0.02 0.17 0.12 -0.55 8.37 8.09 1yjvA20 LEU 39 HA -0.03 0.17 0.71 -0.75 4.35 4.44 1yjvA20 LEU 39 HB2 -0.01 0.22 0.08 -0.04 1.64 1.89 1yjvA20 LEU 39 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.58 1yjvA20 LEU 39 HG -0.01 -0.14 0.08 -0.04 1.64 1.53 1yjvA20 LEU 39 HD13 -0.00 0.04 -0.20 -0.04 0.93 0.73 1yjvA20 LEU 39 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 1yjvA20 ALA 40 H -0.01 0.02 -0.07 -0.55 8.40 7.79 1yjvA20 ALA 40 HA -0.00 0.11 0.28 -0.75 4.34 3.97 1yjvA20 ALA 40 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1yjvA20 THR 41 H -0.00 0.01 -0.28 -0.55 8.28 7.46 1yjvA20 THR 41 HA 0.00 0.20 0.67 -0.75 4.39 4.50 1yjvA20 THR 41 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1yjvA20 THR 41 HG23 0.01 0.01 -0.09 -0.04 1.22 1.10 1yjvA20 ASN 42 H -0.01 0.29 -0.59 -0.55 8.53 7.68 1yjvA20 ASN 42 HA -0.03 0.00 0.49 -0.75 4.76 4.47 1yjvA20 ASN 42 HB2 -0.00 0.03 -0.00 -0.04 2.88 2.86 1yjvA20 ASN 42 HB3 -0.01 0.07 0.24 -0.04 2.79 3.05 1yjvA20 ASN 42 HD21 -0.02 -0.08 0.19 -0.04 7.03 7.08 1yjvA20 ASN 42 HD22 -0.00 0.05 0.12 -0.04 7.74 7.86 1yjvA20 LYS 43 H -0.01 0.42 0.06 -0.55 8.42 8.34 1yjvA20 LYS 43 HA -0.00 0.26 0.91 -0.75 4.32 4.72 1yjvA20 LYS 43 HB2 0.02 -0.10 -0.01 -0.04 1.87 1.74 1yjvA20 LYS 43 HB3 0.01 0.25 -0.23 -0.04 1.79 1.78 1yjvA20 LYS 43 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 1yjvA20 LYS 43 HG3 0.01 -0.11 -0.09 -0.04 1.46 1.23 1yjvA20 LYS 43 HD2 0.04 -0.03 -0.41 -0.04 1.69 1.25 1yjvA20 LYS 43 HD3 0.08 -0.03 -0.10 -0.04 1.68 1.60 1yjvA20 LYS 43 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1yjvA20 LYS 43 HE3 0.03 -0.10 -0.22 -0.04 2.99 2.66 1yjvA20 ALA 44 H 0.02 0.17 0.13 -0.55 8.40 8.17 1yjvA20 ALA 44 HA 0.03 0.10 0.58 -0.75 4.34 4.30 1yjvA20 ALA 44 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1yjvA20 HIS 45 H 0.15 0.71 0.14 -0.55 8.41 8.86 1yjvA20 HIS 45 HA 0.03 0.27 0.92 -0.75 4.63 5.10 1yjvA20 HIS 45 HB2 0.02 -0.07 0.12 -0.04 3.26 3.30 1yjvA20 HIS 45 HB3 0.05 0.02 0.23 -0.04 3.20 3.45 1yjvA20 HIS 45 HD2 0.05 -0.00 -0.58 -0.04 6.97 6.39 1yjvA20 HIS 45 HE1 -0.02 -0.00 -0.06 -0.04 7.75 7.63 1yjvA20 ILE 46 H 0.06 0.75 0.43 -0.55 8.25 8.94 1yjvA20 ILE 46 HA 0.15 0.15 0.91 -0.75 4.18 4.64 1yjvA20 ILE 46 HB 0.12 0.01 0.09 -0.04 1.89 2.07 1yjvA20 ILE 46 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.38 1yjvA20 ILE 46 HG13 0.03 0.02 0.01 -0.04 1.21 1.22 1yjvA20 ILE 46 HG23 0.18 0.02 -0.21 -0.04 0.93 0.87 1yjvA20 ILE 46 HD13 0.03 0.00 -0.35 -0.04 0.88 0.52 1yjvA20 LYS 47 H 0.17 0.77 0.29 -0.55 8.42 9.09 1yjvA20 LYS 47 HA 0.00 0.14 0.75 -0.75 4.32 4.46 1yjvA20 LYS 47 HB2 0.18 -0.08 0.18 -0.04 1.87 2.11 1yjvA20 LYS 47 HB3 0.07 0.05 0.00 -0.04 1.79 1.87 1yjvA20 LYS 47 HG2 0.28 -0.02 -0.36 -0.04 1.46 1.31 1yjvA20 LYS 47 HG3 0.11 0.02 -0.10 -0.04 1.46 1.45 1yjvA20 LYS 47 HD2 0.08 -0.03 0.04 -0.04 1.69 1.74 1yjvA20 LYS 47 HD3 0.38 -0.01 -0.09 -0.04 1.68 1.92 1yjvA20 LYS 47 HE2 0.05 0.00 -0.04 -0.04 2.99 2.97 1yjvA20 LYS 47 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1yjvA20 TYR 48 H -0.23 0.75 0.16 -0.55 8.29 8.42 1yjvA20 TYR 48 HA 0.02 -0.06 0.79 -0.75 4.56 4.56 1yjvA20 TYR 48 HB2 0.00 0.21 0.06 -0.04 3.06 3.29 1yjvA20 TYR 48 HB3 -0.00 -0.06 -0.10 -0.04 2.98 2.78 1yjvA20 TYR 48 HD2 -0.01 -0.00 -0.46 -0.04 7.15 6.64 1yjvA20 TYR 48 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.62 1yjvA20 ASP 49 H 0.18 0.15 -0.16 -0.55 8.40 8.02 1yjvA20 ASP 49 HA 0.07 0.20 0.52 -0.75 4.63 4.67 1yjvA20 ASP 49 HB2 0.09 -0.09 0.10 -0.04 2.71 2.77 1yjvA20 ASP 49 HB3 0.06 0.08 -0.01 -0.04 2.70 2.79 1yjvA20 PRO 50 HA 0.32 0.25 0.24 -0.51 4.44 4.75 1yjvA20 PRO 50 HB2 0.11 -0.02 0.22 -0.04 2.28 2.54 1yjvA20 PRO 50 HB3 0.15 0.02 0.11 -0.04 2.02 2.25 1yjvA20 PRO 50 HG2 0.04 -0.01 -0.04 -0.04 2.03 1.98 1yjvA20 PRO 50 HG3 0.00 0.23 0.04 -0.04 2.03 2.27 1yjvA20 PRO 50 HD2 0.04 0.09 0.04 -0.04 3.68 3.81 1yjvA20 PRO 50 HD3 -0.00 0.25 -0.03 -0.04 3.65 3.83 1yjvA20 GLU 51 H 0.09 0.42 -0.53 -0.55 8.60 8.02 1yjvA20 GLU 51 HA 0.03 0.14 0.67 -0.75 4.29 4.39 1yjvA20 GLU 51 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 1yjvA20 GLU 51 HB3 0.03 0.01 0.13 -0.04 1.99 2.11 1yjvA20 GLU 51 HG2 0.03 0.11 -0.16 -0.04 2.34 2.28 1yjvA20 GLU 51 HG3 0.04 -0.07 -0.48 -0.04 2.34 1.78 1yjvA20 ILE 52 H 0.03 0.13 -0.03 -0.55 8.25 7.82 1yjvA20 ILE 52 HA 0.01 0.08 0.58 -0.75 4.18 4.10 1yjvA20 ILE 52 HB 0.02 0.16 -0.02 -0.04 1.89 2.02 1yjvA20 ILE 52 HG12 0.03 -0.00 0.02 -0.04 1.49 1.49 1yjvA20 ILE 52 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.06 1yjvA20 ILE 52 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.87 1yjvA20 ILE 52 HD13 0.01 0.01 0.10 -0.04 0.88 0.95 1yjvA20 ILE 53 H 0.00 0.38 0.29 -0.55 8.25 8.38 1yjvA20 ILE 53 HA -0.11 0.07 0.88 -0.75 4.18 4.27 1yjvA20 ILE 53 HB -0.04 0.12 0.23 -0.04 1.89 2.15 1yjvA20 ILE 53 HG12 0.02 -0.01 -0.20 -0.04 1.49 1.26 1yjvA20 ILE 53 HG13 0.02 0.09 -0.08 -0.04 1.21 1.20 1yjvA20 ILE 53 HG23 -0.45 -0.01 -0.11 -0.04 0.93 0.32 1yjvA20 ILE 53 HD13 0.04 -0.02 0.01 -0.04 0.88 0.88 1yjvA20 GLY 54 H -0.22 0.10 0.15 -0.55 8.43 7.91 1yjvA20 GLY 54 HA2 -0.35 0.27 0.66 -0.51 4.01 4.07 1yjvA20 GLY 54 HA3 -0.17 0.02 0.33 -0.51 4.01 3.69 1yjvA20 PRO 55 HA -0.14 0.13 0.33 -0.51 4.44 4.25 1yjvA20 PRO 55 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1yjvA20 PRO 55 HB3 0.07 0.11 0.08 -0.04 2.02 2.23 1yjvA20 PRO 55 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.04 1yjvA20 PRO 55 HG3 0.03 0.13 0.08 -0.04 2.03 2.23 1yjvA20 PRO 55 HD2 -0.06 0.11 0.21 -0.04 3.68 3.90 1yjvA20 PRO 55 HD3 0.05 0.24 0.18 -0.04 3.65 4.09 1yjvA20 ARG 56 H -0.15 0.18 -0.11 -0.55 8.46 7.83 1yjvA20 ARG 56 HA -0.28 0.07 0.33 -0.75 4.34 3.71 1yjvA20 ARG 56 HB2 -0.37 0.06 0.04 -0.04 1.90 1.59 1yjvA20 ARG 56 HB3 -0.13 0.03 0.09 -0.04 1.80 1.75 1yjvA20 ARG 56 HG2 -0.09 0.07 0.00 -0.04 1.67 1.61 1yjvA20 ARG 56 HG3 -0.17 -0.21 -0.02 -0.04 1.67 1.23 1yjvA20 ARG 56 HD2 -0.40 0.01 -0.33 -0.04 3.22 2.46 1yjvA20 ARG 56 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.14 1yjvA20 ASP 57 H -0.24 0.10 -0.39 -0.55 8.40 7.33 1yjvA20 ASP 57 HA -0.14 0.08 0.35 -0.75 4.63 4.17 1yjvA20 ASP 57 HB2 -0.16 0.09 0.14 -0.04 2.71 2.74 1yjvA20 ASP 57 HB3 -0.02 0.08 0.03 -0.04 2.70 2.76 1yjvA20 ILE 58 H -0.20 0.30 -0.15 -0.55 8.25 7.65 1yjvA20 ILE 58 HA -0.13 0.05 0.34 -0.75 4.18 3.68 1yjvA20 ILE 58 HB -0.12 0.09 0.14 -0.04 1.89 1.96 1yjvA20 ILE 58 HG12 -0.11 0.00 -0.04 -0.04 1.49 1.30 1yjvA20 ILE 58 HG13 -0.20 -0.04 -0.01 -0.04 1.21 0.92 1yjvA20 ILE 58 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1yjvA20 ILE 58 HD13 -0.20 0.02 -0.14 -0.04 0.88 0.52 1yjvA20 ILE 59 H -0.11 0.66 -0.10 -0.55 8.25 8.15 1yjvA20 ILE 59 HA 0.02 -0.02 0.35 -0.75 4.18 3.77 1yjvA20 ILE 59 HB -0.10 0.07 0.14 -0.04 1.89 1.96 1yjvA20 ILE 59 HG12 0.01 -0.06 -0.03 -0.04 1.49 1.36 1yjvA20 ILE 59 HG13 -0.03 0.04 -0.00 -0.04 1.21 1.18 1yjvA20 ILE 59 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 1yjvA20 ILE 59 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 1yjvA20 HIS 60 H -0.10 0.70 -0.06 -0.55 8.41 8.41 1yjvA20 HIS 60 HA 0.01 -0.04 0.32 -0.75 4.63 4.17 1yjvA20 HIS 60 HB2 0.01 0.13 0.16 -0.04 3.26 3.51 1yjvA20 HIS 60 HB3 0.01 -0.03 0.02 -0.04 3.20 3.15 1yjvA20 HIS 60 HD2 0.00 -0.10 -0.00 -0.04 6.97 6.82 1yjvA20 HIS 60 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.63 1yjvA20 THR 61 H 0.06 0.58 -0.29 -0.55 8.28 8.07 1yjvA20 THR 61 HA 0.09 0.02 0.34 -0.75 4.39 4.08 1yjvA20 THR 61 HB -0.06 0.05 0.14 -0.04 4.32 4.41 1yjvA20 THR 61 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 1yjvA20 ILE 62 H 0.05 0.68 -0.06 -0.55 8.25 8.37 1yjvA20 ILE 62 HA 0.20 -0.03 0.32 -0.75 4.18 3.91 1yjvA20 ILE 62 HB 0.06 0.15 0.14 -0.04 1.89 2.20 1yjvA20 ILE 62 HG12 0.02 -0.06 -0.06 -0.04 1.49 1.35 1yjvA20 ILE 62 HG13 0.02 0.02 -0.00 -0.04 1.21 1.20 1yjvA20 ILE 62 HG23 0.13 -0.04 -0.32 -0.04 0.93 0.66 1yjvA20 ILE 62 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.63 1yjvA20 GLU 63 H 0.10 0.68 -0.11 -0.55 8.60 8.72 1yjvA20 GLU 63 HA 0.10 -0.00 -0.01 -0.75 4.29 3.62 1yjvA20 GLU 63 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 1yjvA20 GLU 63 HB3 0.07 -0.17 0.00 -0.04 1.99 1.86 1yjvA20 GLU 63 HG2 0.09 0.15 0.12 -0.04 2.34 2.66 1yjvA20 GLU 63 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1yjvA20 SER 64 H 0.04 0.52 -0.09 -0.55 8.46 8.39 1yjvA20 SER 64 HA -0.03 -0.04 0.33 -0.75 4.49 4.00 1yjvA20 SER 64 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1yjvA20 SER 64 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 1yjvA20 LEU 65 H 0.03 0.55 -0.28 -0.55 8.37 8.11 1yjvA20 LEU 65 HA -0.05 -0.02 0.45 -0.75 4.35 3.98 1yjvA20 LEU 65 HB2 0.19 0.13 0.16 -0.04 1.64 2.08 1yjvA20 LEU 65 HB3 0.12 -0.11 -0.11 -0.04 1.64 1.50 1yjvA20 LEU 65 HG 0.06 0.09 0.03 -0.04 1.64 1.78 1yjvA20 LEU 65 HD13 0.11 -0.05 -0.14 -0.04 0.93 0.81 1yjvA20 LEU 65 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.84 1yjvA20 GLY 66 H -0.59 0.31 0.05 -0.55 8.43 7.65 1yjvA20 GLY 66 HA2 -0.47 0.10 0.17 -0.51 4.01 3.30 1yjvA20 GLY 66 HA3 -1.23 -0.09 0.49 -0.51 4.01 2.66 1yjvA20 PHE 67 H -0.23 0.53 0.25 -0.55 8.34 8.34 1yjvA20 PHE 67 HA 0.01 0.18 0.62 -0.75 4.62 4.67 1yjvA20 PHE 67 HB2 0.01 0.05 -0.29 -0.04 3.15 2.88 1yjvA20 PHE 67 HB3 0.01 0.07 -0.01 -0.04 3.06 3.08 1yjvA20 PHE 67 HD2 0.01 0.10 -0.16 -0.04 7.28 7.18 1yjvA20 PHE 67 HE2 0.01 0.02 -0.13 -0.04 7.38 7.23 1yjvA20 PHE 67 HZ 0.01 -0.07 -0.05 -0.04 7.32 7.17 1yjvA20 GLU 68 H 0.20 0.54 0.29 -0.55 8.60 9.09 1yjvA20 GLU 68 HA 0.07 0.13 0.55 -0.75 4.29 4.29 1yjvA20 GLU 68 HB2 0.06 -0.10 0.01 -0.04 2.09 2.03 1yjvA20 GLU 68 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1yjvA20 GLU 68 HG2 0.03 0.08 -0.03 -0.04 2.34 2.39 1yjvA20 GLU 68 HG3 0.06 -0.02 -0.30 -0.04 2.34 2.04 1yjvA20 ALA 69 H 0.06 0.19 0.16 -0.55 8.40 8.26 1yjvA20 ALA 69 HA 0.04 0.24 0.95 -0.75 4.34 4.81 1yjvA20 ALA 69 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 1yjvA20 SER 70 H 0.02 0.63 0.16 -0.55 8.46 8.72 1yjvA20 SER 70 HA 0.02 0.03 0.57 -0.75 4.49 4.35 1yjvA20 SER 70 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1yjvA20 SER 70 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 1yjvA20 LEU 71 H 0.01 0.12 0.12 -0.55 8.37 8.06 1yjvA20 LEU 71 HA 0.00 0.06 0.70 -0.75 4.35 4.36 1yjvA20 LEU 71 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 1yjvA20 LEU 71 HB3 0.00 0.06 0.03 -0.04 1.64 1.69 1yjvA20 LEU 71 HG 0.01 -0.08 0.09 -0.04 1.64 1.62 1yjvA20 LEU 71 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1yjvA20 LEU 71 HD23 0.00 0.05 0.09 -0.04 0.89 0.99 1yjvA20 VAL 72 H -0.01 0.28 0.27 -0.55 8.24 8.23 1yjvA20 VAL 72 HA 0.00 0.14 0.72 -0.75 4.13 4.23 1yjvA20 VAL 72 HB 0.00 0.00 0.04 -0.04 2.12 2.13 1yjvA20 VAL 72 HG13 0.00 0.05 -0.12 -0.04 0.97 0.87 1yjvA20 VAL 72 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.89 1yjvA20 LYS 73 H -0.00 0.41 0.24 -0.55 8.42 8.52 1yjvA20 LYS 73 HA -0.01 0.04 0.31 -0.75 4.32 3.91 1yjvA20 LYS 73 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 1yjvA20 LYS 73 HB3 -0.01 0.15 0.25 -0.04 1.79 2.14 1yjvA20 LYS 73 HG2 -0.01 -0.11 -0.42 -0.04 1.46 0.89 1yjvA20 LYS 73 HG3 -0.00 -0.01 -0.30 -0.04 1.46 1.10 1yjvA20 LYS 73 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1yjvA20 LYS 73 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.49 1yjvA20 LYS 73 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1yjvA20 LYS 73 HE3 -0.00 -0.06 -0.15 -0.04 2.99 2.74 1yjvA20 ILE 74 H -0.00 0.31 0.21 -0.55 8.25 8.21 1yjvA20 ILE 74 HA -0.00 0.17 0.42 -0.75 4.18 4.01 1yjvA20 ILE 74 HB -0.00 -0.10 0.18 -0.04 1.89 1.94 1yjvA20 ILE 74 HG12 -0.00 -0.02 -0.15 -0.04 1.49 1.27 1yjvA20 ILE 74 HG13 -0.00 0.04 -0.02 -0.04 1.21 1.20 1yjvA20 ILE 74 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 1yjvA20 ILE 74 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1yjvA20 GLU 75 H -0.00 0.08 0.04 -0.55 8.60 8.17 1yjvA20 GLU 75 HA -0.00 0.13 0.10 -0.75 4.29 3.76 1yjvA20 GLU 75 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 1yjvA20 GLU 75 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 1yjvA20 GLU 75 HG2 -0.00 0.11 0.25 -0.04 2.34 2.65 1yjvA20 GLU 75 HG3 -0.00 -0.05 -0.44 -0.04 2.34 1.80