============================================================================= 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 -7.428 12.205 -2.021 -99.200 -91.000 HIS 29 0.900 0.030 0.765 -9.907 -99.200 -91.000 TYR 34 0.840 -10.060 -1.944 0.971 -99.200 -91.000 HIS 45 0.900 -5.389 -5.879 5.332 -99.200 -91.000 TYR 48 0.840 0.053 -8.971 -2.537 -99.200 -91.000 HIS 60 0.900 9.219 1.292 -8.249 -99.200 -91.000 PHE 67 1.000 3.676 9.360 0.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjvA29 MET 1 HA -0.01 0.00 0.12 -0.75 4.52 3.88 1yjvA29 MET 1 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.15 1yjvA29 MET 1 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 1yjvA29 MET 1 HG2 -0.03 -0.02 -0.06 -0.04 2.63 2.48 1yjvA29 MET 1 HG3 -0.04 0.04 -0.32 -0.04 2.56 2.20 1yjvA29 MET 1 HE3 -0.05 0.05 -0.05 -0.04 2.10 2.01 1yjvA29 GLY 2 H -0.02 0.10 0.01 -0.55 8.43 7.98 1yjvA29 GLY 2 HA2 -0.02 0.07 0.67 -0.51 4.01 4.21 1yjvA29 GLY 2 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 1yjvA29 ASP 3 H -0.03 0.43 0.02 -0.55 8.40 8.27 1yjvA29 ASP 3 HA -0.12 0.05 0.24 -0.75 4.63 4.04 1yjvA29 ASP 3 HB2 -0.05 -0.03 -0.13 -0.04 2.71 2.45 1yjvA29 ASP 3 HB3 -0.01 0.13 -0.01 -0.04 2.70 2.76 1yjvA29 GLY 4 H -0.37 0.73 0.43 -0.55 8.43 8.68 1yjvA29 GLY 4 HA2 -0.10 0.09 0.89 -0.51 4.01 4.37 1yjvA29 GLY 4 HA3 -0.33 0.03 0.42 -0.51 4.01 3.63 1yjvA29 VAL 5 H 0.00 0.16 0.21 -0.55 8.24 8.07 1yjvA29 VAL 5 HA 0.02 0.20 0.94 -0.75 4.13 4.53 1yjvA29 VAL 5 HB -0.14 0.01 0.07 -0.04 2.12 2.03 1yjvA29 VAL 5 HG13 0.15 0.01 -0.03 -0.04 0.97 1.05 1yjvA29 VAL 5 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1yjvA29 LEU 6 H -0.18 0.78 0.37 -0.55 8.37 8.80 1yjvA29 LEU 6 HA -0.01 0.10 0.57 -0.75 4.35 4.26 1yjvA29 LEU 6 HB2 0.01 0.03 -0.21 -0.04 1.64 1.42 1yjvA29 LEU 6 HB3 -0.11 -0.06 0.02 -0.04 1.64 1.44 1yjvA29 LEU 6 HG -0.17 -0.07 -0.03 -0.04 1.64 1.33 1yjvA29 LEU 6 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1yjvA29 LEU 6 HD23 0.05 0.02 0.09 -0.04 0.89 1.00 1yjvA29 GLU 7 H -0.04 0.35 0.18 -0.55 8.60 8.55 1yjvA29 GLU 7 HA -0.05 0.29 1.08 -0.75 4.29 4.85 1yjvA29 GLU 7 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1yjvA29 GLU 7 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1yjvA29 GLU 7 HG2 0.05 0.03 0.07 -0.04 2.34 2.45 1yjvA29 GLU 7 HG3 -0.07 -0.07 -0.32 -0.04 2.34 1.84 1yjvA29 LEU 8 H -0.03 0.73 0.28 -0.55 8.37 8.81 1yjvA29 LEU 8 HA -0.02 0.11 0.68 -0.75 4.35 4.37 1yjvA29 LEU 8 HB2 -0.03 0.00 0.00 -0.04 1.64 1.58 1yjvA29 LEU 8 HB3 -0.02 -0.00 -0.31 -0.04 1.64 1.26 1yjvA29 LEU 8 HG -0.06 -0.00 -0.24 -0.04 1.64 1.30 1yjvA29 LEU 8 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 1yjvA29 LEU 8 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 1yjvA29 VAL 9 H -0.01 0.79 0.14 -0.55 8.24 8.61 1yjvA29 VAL 9 HA -0.01 0.29 0.75 -0.75 4.13 4.41 1yjvA29 VAL 9 HB -0.00 0.11 0.23 -0.04 2.12 2.42 1yjvA29 VAL 9 HG13 -0.00 -0.03 -0.06 -0.04 0.97 0.84 1yjvA29 VAL 9 HG23 0.00 0.02 0.12 -0.04 0.95 1.05 1yjvA29 VAL 10 H -0.02 0.18 -0.32 -0.55 8.24 7.53 1yjvA29 VAL 10 HA 0.00 0.26 0.82 -0.75 4.13 4.45 1yjvA29 VAL 10 HB -0.05 -0.01 -0.10 -0.04 2.12 1.92 1yjvA29 VAL 10 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 1yjvA29 VAL 10 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.73 1yjvA29 ARG 11 H 0.03 0.81 0.22 -0.55 8.46 8.97 1yjvA29 ARG 11 HA -0.03 0.07 0.75 -0.75 4.34 4.38 1yjvA29 ARG 11 HB2 0.01 0.00 -0.03 -0.04 1.90 1.84 1yjvA29 ARG 11 HB3 -0.00 0.10 -0.34 -0.04 1.80 1.51 1yjvA29 ARG 11 HG2 0.02 0.12 -0.09 -0.04 1.67 1.68 1yjvA29 ARG 11 HG3 0.03 -0.05 -0.06 -0.04 1.67 1.55 1yjvA29 ARG 11 HD2 0.01 0.05 -0.13 -0.04 3.22 3.10 1yjvA29 ARG 11 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 1yjvA29 GLY 12 H -0.00 0.21 0.02 -0.55 8.43 8.11 1yjvA29 GLY 12 HA2 0.10 0.07 0.35 -0.51 4.01 4.01 1yjvA29 GLY 12 HA3 0.27 0.23 0.72 -0.51 4.01 4.72 1yjvA29 MET 13 H -0.25 0.13 -0.35 -0.55 8.47 7.45 1yjvA29 MET 13 HA -0.72 0.12 0.42 -0.75 4.52 3.59 1yjvA29 MET 13 HB2 -0.53 -0.07 -0.13 -0.04 2.15 1.38 1yjvA29 MET 13 HB3 -1.30 0.08 -0.12 -0.04 2.03 0.64 1yjvA29 MET 13 HG2 -0.26 0.02 -0.24 -0.04 2.63 2.11 1yjvA29 MET 13 HG3 -0.21 -0.02 -0.04 -0.04 2.56 2.26 1yjvA29 MET 13 HE3 -0.09 0.04 -0.13 -0.04 2.10 1.88 1yjvA29 THR 14 H 0.00 0.69 0.28 -0.55 8.28 8.71 1yjvA29 THR 14 HA -0.02 0.04 0.12 -0.75 4.39 3.78 1yjvA29 THR 14 HB 0.04 0.13 0.13 -0.04 4.32 4.58 1yjvA29 THR 14 HG23 0.05 -0.01 0.03 -0.04 1.22 1.24 1yjvA29 CYS 15 H -0.04 0.07 -0.25 -0.55 8.50 7.74 1yjvA29 CYS 15 HA -0.03 0.25 0.85 -0.75 4.58 4.90 1yjvA29 CYS 15 HB2 -0.01 -0.03 0.11 -0.04 2.97 3.01 1yjvA29 CYS 15 HB3 -0.00 0.16 -0.26 -0.04 2.97 2.83 1yjvA29 ALA 16 H -0.03 0.27 0.17 -0.55 8.40 8.26 1yjvA29 ALA 16 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1yjvA29 ALA 16 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 1yjvA29 SER 17 H -0.00 0.10 -0.24 -0.55 8.46 7.77 1yjvA29 SER 17 HA 0.16 0.10 0.37 -0.75 4.49 4.37 1yjvA29 SER 17 HB2 0.07 0.02 -0.04 -0.04 3.95 3.95 1yjvA29 SER 17 HB3 0.12 0.09 0.03 -0.04 3.93 4.13 1yjvA29 CYS 18 H 0.03 0.28 -0.39 -0.55 8.50 7.88 1yjvA29 CYS 18 HA 0.12 0.16 0.71 -0.75 4.58 4.81 1yjvA29 CYS 18 HB2 -0.14 0.03 -0.03 -0.04 2.97 2.79 1yjvA29 CYS 18 HB3 -0.37 0.02 -0.03 -0.04 2.97 2.55 1yjvA29 VAL 19 H -0.03 0.45 -0.03 -0.55 8.24 8.08 1yjvA29 VAL 19 HA -0.08 0.02 0.31 -0.75 4.13 3.62 1yjvA29 VAL 19 HB -0.01 0.05 0.21 -0.04 2.12 2.33 1yjvA29 VAL 19 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1yjvA29 VAL 19 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 1yjvA29 HIS 20 H 0.21 0.66 0.01 -0.55 8.41 8.75 1yjvA29 HIS 20 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1yjvA29 HIS 20 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1yjvA29 HIS 20 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 1yjvA29 HIS 20 HD2 0.00 0.01 0.07 -0.04 6.97 7.01 1yjvA29 HIS 20 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1yjvA29 LYS 21 H 0.10 0.19 -0.54 -0.55 8.42 7.61 1yjvA29 LYS 21 HA -0.18 0.02 0.48 -0.75 4.32 3.88 1yjvA29 LYS 21 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 1yjvA29 LYS 21 HB3 0.08 0.07 0.24 -0.04 1.79 2.14 1yjvA29 LYS 21 HG2 0.09 -0.01 -0.28 -0.04 1.46 1.23 1yjvA29 LYS 21 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1yjvA29 LYS 21 HD2 0.33 -0.04 0.03 -0.04 1.69 1.98 1yjvA29 LYS 21 HD3 0.17 0.04 -0.06 -0.04 1.68 1.79 1yjvA29 LYS 21 HE2 0.08 0.01 -0.03 -0.04 2.99 3.02 1yjvA29 LYS 21 HE3 0.12 0.15 -0.02 -0.04 2.99 3.19 1yjvA29 ILE 22 H 0.03 0.68 -0.11 -0.55 8.25 8.30 1yjvA29 ILE 22 HA 0.08 0.03 0.41 -0.75 4.18 3.95 1yjvA29 ILE 22 HB -0.03 0.08 0.16 -0.04 1.89 2.06 1yjvA29 ILE 22 HG12 0.26 0.01 -0.01 -0.04 1.49 1.71 1yjvA29 ILE 22 HG13 -0.00 0.19 0.02 -0.04 1.21 1.38 1yjvA29 ILE 22 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1yjvA29 ILE 22 HD13 -0.32 -0.04 -0.10 -0.04 0.88 0.39 1yjvA29 GLU 23 H -0.00 0.61 -0.04 -0.55 8.60 8.62 1yjvA29 GLU 23 HA -0.03 -0.05 0.24 -0.75 4.29 3.69 1yjvA29 GLU 23 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1yjvA29 GLU 23 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 1yjvA29 GLU 23 HG2 -0.08 -0.08 0.01 -0.04 2.34 2.14 1yjvA29 GLU 23 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1yjvA29 SER 24 H -0.03 0.64 -0.05 -0.55 8.46 8.47 1yjvA29 SER 24 HA -0.03 -0.02 0.22 -0.75 4.49 3.92 1yjvA29 SER 24 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.90 1yjvA29 SER 24 HB3 -0.12 0.08 0.13 -0.04 3.93 3.98 1yjvA29 SER 25 H -0.04 0.57 -0.23 -0.55 8.46 8.22 1yjvA29 SER 25 HA -0.09 -0.00 0.40 -0.75 4.49 4.05 1yjvA29 SER 25 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 1yjvA29 SER 25 HB3 0.02 0.04 0.17 -0.04 3.93 4.12 1yjvA29 LEU 26 H 0.00 0.78 0.03 -0.55 8.37 8.64 1yjvA29 LEU 26 HA 0.18 -0.03 0.32 -0.75 4.35 4.07 1yjvA29 LEU 26 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 1yjvA29 LEU 26 HB3 0.01 0.15 0.11 -0.04 1.64 1.87 1yjvA29 LEU 26 HG 0.04 0.03 -0.26 -0.04 1.64 1.40 1yjvA29 LEU 26 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 1yjvA29 LEU 26 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.70 1yjvA29 THR 27 H -0.02 0.70 -0.11 -0.55 8.28 8.30 1yjvA29 THR 27 HA 0.02 -0.01 0.16 -0.75 4.39 3.81 1yjvA29 THR 27 HB -0.01 0.10 -0.00 -0.04 4.32 4.37 1yjvA29 THR 27 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 1yjvA29 LYS 28 H -0.17 0.50 -0.69 -0.55 8.42 7.50 1yjvA29 LYS 28 HA -0.08 -0.01 0.59 -0.75 4.32 4.07 1yjvA29 LYS 28 HB2 -0.13 -0.13 0.14 -0.04 1.87 1.71 1yjvA29 LYS 28 HB3 -0.16 0.09 0.19 -0.04 1.79 1.87 1yjvA29 LYS 28 HG2 -0.34 -0.06 0.09 -0.04 1.46 1.11 1yjvA29 LYS 28 HG3 -1.02 0.04 0.01 -0.04 1.46 0.45 1yjvA29 LYS 28 HD2 -0.19 -0.05 -0.09 -0.04 1.69 1.32 1yjvA29 LYS 28 HD3 -0.13 -0.05 -0.20 -0.04 1.68 1.26 1yjvA29 LYS 28 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.88 1yjvA29 LYS 28 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1yjvA29 HIS 29 H -0.23 0.66 -0.15 -0.55 8.41 8.14 1yjvA29 HIS 29 HA 0.01 0.07 0.52 -0.75 4.63 4.48 1yjvA29 HIS 29 HB2 0.02 -0.03 0.20 -0.04 3.26 3.41 1yjvA29 HIS 29 HB3 0.01 -0.04 0.06 -0.04 3.20 3.19 1yjvA29 HIS 29 HD2 0.01 -0.03 0.14 -0.04 6.97 7.04 1yjvA29 HIS 29 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1yjvA29 ARG 30 H 0.04 0.57 0.02 -0.55 8.46 8.53 1yjvA29 ARG 30 HA 0.05 0.10 0.37 -0.75 4.34 4.11 1yjvA29 ARG 30 HB2 0.04 -0.05 0.21 -0.04 1.90 2.05 1yjvA29 ARG 30 HB3 0.03 -0.04 0.08 -0.04 1.80 1.84 1yjvA29 ARG 30 HG2 0.02 0.05 0.10 -0.04 1.67 1.80 1yjvA29 ARG 30 HG3 0.02 0.22 0.19 -0.04 1.67 2.05 1yjvA29 ARG 30 HD2 0.02 -0.04 0.08 -0.04 3.22 3.24 1yjvA29 ARG 30 HD3 0.02 -0.04 0.06 -0.04 3.22 3.21 1yjvA29 GLY 31 H 0.08 0.51 0.23 -0.55 8.43 8.70 1yjvA29 GLY 31 HA2 0.07 -0.07 0.45 -0.51 4.01 3.95 1yjvA29 GLY 31 HA3 0.08 0.11 0.21 -0.51 4.01 3.90 1yjvA29 ILE 32 H 0.11 0.74 0.25 -0.55 8.25 8.80 1yjvA29 ILE 32 HA 0.19 0.01 0.90 -0.75 4.18 4.52 1yjvA29 ILE 32 HB 0.08 -0.07 0.04 -0.04 1.89 1.90 1yjvA29 ILE 32 HG12 0.10 0.07 0.04 -0.04 1.49 1.65 1yjvA29 ILE 32 HG13 0.03 -0.08 -0.14 -0.04 1.21 0.98 1yjvA29 ILE 32 HG23 0.11 0.01 -0.06 -0.04 0.93 0.95 1yjvA29 ILE 32 HD13 0.05 -0.03 -0.56 -0.04 0.88 0.30 1yjvA29 LEU 33 H 0.14 0.61 0.45 -0.55 8.37 9.03 1yjvA29 LEU 33 HA 0.10 0.14 0.76 -0.75 4.35 4.59 1yjvA29 LEU 33 HB2 0.12 0.01 -0.03 -0.04 1.64 1.70 1yjvA29 LEU 33 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 1yjvA29 LEU 33 HG 0.08 -0.08 -0.11 -0.04 1.64 1.49 1yjvA29 LEU 33 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1yjvA29 LEU 33 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1yjvA29 TYR 34 H 0.18 0.44 0.35 -0.55 8.29 8.70 1yjvA29 TYR 34 HA 0.05 0.17 0.61 -0.75 4.56 4.64 1yjvA29 TYR 34 HB2 0.06 0.08 -0.15 -0.04 3.06 3.01 1yjvA29 TYR 34 HB3 0.10 -0.07 -0.03 -0.04 2.98 2.93 1yjvA29 TYR 34 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 1yjvA29 TYR 34 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 1yjvA29 CYS 35 H -0.82 0.32 0.18 -0.55 8.50 7.63 1yjvA29 CYS 35 HA -0.23 0.20 0.82 -0.75 4.58 4.62 1yjvA29 CYS 35 HB2 -0.10 0.05 -0.08 -0.04 2.97 2.80 1yjvA29 CYS 35 HB3 -0.17 0.02 0.07 -0.04 2.97 2.85 1yjvA29 SER 36 H -0.17 0.62 0.14 -0.55 8.46 8.51 1yjvA29 SER 36 HA -0.14 0.15 0.69 -0.75 4.49 4.43 1yjvA29 SER 36 HB2 0.06 0.06 0.03 -0.04 3.95 4.06 1yjvA29 SER 36 HB3 0.04 0.01 0.18 -0.04 3.93 4.12 1yjvA29 VAL 37 H -0.08 0.16 -0.01 -0.55 8.24 7.76 1yjvA29 VAL 37 HA -0.04 0.26 0.92 -0.75 4.13 4.52 1yjvA29 VAL 37 HB -0.06 -0.01 -0.00 -0.04 2.12 2.00 1yjvA29 VAL 37 HG13 -0.06 0.01 0.02 -0.04 0.97 0.89 1yjvA29 VAL 37 HG23 -0.04 0.03 0.05 -0.04 0.95 0.95 1yjvA29 ALA 38 H -0.03 0.80 0.43 -0.55 8.40 9.05 1yjvA29 ALA 38 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1yjvA29 ALA 38 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1yjvA29 LEU 39 H -0.03 0.15 0.18 -0.55 8.37 8.13 1yjvA29 LEU 39 HA -0.04 0.20 0.63 -0.75 4.35 4.38 1yjvA29 LEU 39 HB2 -0.05 0.12 0.04 -0.04 1.64 1.71 1yjvA29 LEU 39 HB3 -0.07 0.06 -0.07 -0.04 1.64 1.51 1yjvA29 LEU 39 HG -0.04 -0.10 0.02 -0.04 1.64 1.48 1yjvA29 LEU 39 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1yjvA29 LEU 39 HD23 -0.05 0.05 -0.19 -0.04 0.89 0.66 1yjvA29 ALA 40 H -0.02 -0.03 0.08 -0.55 8.40 7.88 1yjvA29 ALA 40 HA -0.01 0.17 0.55 -0.75 4.34 4.30 1yjvA29 ALA 40 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1yjvA29 THR 41 H -0.01 -0.05 -0.13 -0.55 8.28 7.55 1yjvA29 THR 41 HA -0.00 0.16 0.56 -0.75 4.39 4.36 1yjvA29 THR 41 HB -0.00 -0.01 -0.22 -0.04 4.32 4.05 1yjvA29 THR 41 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 1yjvA29 ASN 42 H -0.02 -0.18 -0.41 -0.55 8.53 7.37 1yjvA29 ASN 42 HA -0.03 0.06 0.53 -0.75 4.76 4.56 1yjvA29 ASN 42 HB2 -0.01 0.13 0.36 -0.04 2.88 3.32 1yjvA29 ASN 42 HB3 -0.02 0.07 0.11 -0.04 2.79 2.92 1yjvA29 ASN 42 HD21 -0.04 -0.06 0.13 -0.04 7.03 7.02 1yjvA29 ASN 42 HD22 -0.03 0.38 0.07 -0.04 7.74 8.12 1yjvA29 LYS 43 H -0.02 0.68 0.43 -0.55 8.42 8.95 1yjvA29 LYS 43 HA -0.00 0.29 0.91 -0.75 4.32 4.77 1yjvA29 LYS 43 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.82 1yjvA29 LYS 43 HB3 0.01 0.12 -0.24 -0.04 1.79 1.64 1yjvA29 LYS 43 HG2 -0.00 -0.11 -0.03 -0.04 1.46 1.27 1yjvA29 LYS 43 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 1yjvA29 LYS 43 HD2 0.03 0.04 -0.09 -0.04 1.69 1.63 1yjvA29 LYS 43 HD3 0.01 0.05 -0.13 -0.04 1.68 1.57 1yjvA29 LYS 43 HE2 0.00 -0.21 -0.08 -0.04 2.99 2.66 1yjvA29 LYS 43 HE3 0.01 0.05 -0.09 -0.04 2.99 2.92 1yjvA29 ALA 44 H 0.00 0.55 0.24 -0.55 8.40 8.65 1yjvA29 ALA 44 HA -0.01 0.21 0.36 -0.75 4.34 4.15 1yjvA29 ALA 44 HB3 -0.04 -0.01 -0.00 -0.04 1.41 1.32 1yjvA29 HIS 45 H 0.08 0.47 0.13 -0.55 8.41 8.55 1yjvA29 HIS 45 HA 0.01 0.25 1.05 -0.75 4.63 5.19 1yjvA29 HIS 45 HB2 0.02 -0.01 0.12 -0.04 3.26 3.36 1yjvA29 HIS 45 HB3 0.03 -0.02 0.18 -0.04 3.20 3.34 1yjvA29 HIS 45 HD2 0.11 -0.08 -0.54 -0.04 6.97 6.42 1yjvA29 HIS 45 HE1 0.06 -0.02 -0.06 -0.04 7.75 7.68 1yjvA29 ILE 46 H -0.24 0.83 0.39 -0.55 8.25 8.68 1yjvA29 ILE 46 HA -0.01 0.26 0.95 -0.75 4.18 4.63 1yjvA29 ILE 46 HB -0.09 -0.01 0.07 -0.04 1.89 1.82 1yjvA29 ILE 46 HG12 -0.07 -0.01 -0.07 -0.04 1.49 1.30 1yjvA29 ILE 46 HG13 -0.05 0.06 0.05 -0.04 1.21 1.23 1yjvA29 ILE 46 HG23 0.02 0.02 -0.17 -0.04 0.93 0.75 1yjvA29 ILE 46 HD13 -0.06 -0.01 -0.37 -0.04 0.88 0.40 1yjvA29 LYS 47 H 0.14 0.68 0.34 -0.55 8.42 9.03 1yjvA29 LYS 47 HA 0.19 0.27 0.55 -0.75 4.32 4.58 1yjvA29 LYS 47 HB2 0.12 0.03 -0.03 -0.04 1.87 1.95 1yjvA29 LYS 47 HB3 0.16 0.01 0.08 -0.04 1.79 2.01 1yjvA29 LYS 47 HG2 0.41 -0.03 -0.24 -0.04 1.46 1.56 1yjvA29 LYS 47 HG3 0.28 -0.07 0.06 -0.04 1.46 1.68 1yjvA29 LYS 47 HD2 0.21 -0.01 -0.10 -0.04 1.69 1.75 1yjvA29 LYS 47 HD3 0.14 0.03 -0.09 -0.04 1.68 1.72 1yjvA29 LYS 47 HE2 0.35 -0.03 -0.10 -0.04 2.99 3.16 1yjvA29 LYS 47 HE3 0.12 0.00 -0.08 -0.04 2.99 2.99 1yjvA29 TYR 48 H 0.02 0.80 0.34 -0.55 8.29 8.89 1yjvA29 TYR 48 HA 0.04 0.07 0.94 -0.75 4.56 4.85 1yjvA29 TYR 48 HB2 0.02 0.16 -0.04 -0.04 3.06 3.16 1yjvA29 TYR 48 HB3 0.01 -0.08 -0.29 -0.04 2.98 2.58 1yjvA29 TYR 48 HD2 -0.01 0.09 -0.35 -0.04 7.15 6.84 1yjvA29 TYR 48 HE2 -0.02 0.06 -0.29 -0.04 6.85 6.57 1yjvA29 ASP 49 H 0.07 0.74 0.32 -0.55 8.40 8.98 1yjvA29 ASP 49 HA -0.16 0.15 0.78 -0.75 4.63 4.65 1yjvA29 ASP 49 HB2 0.02 0.06 0.27 -0.04 2.71 3.01 1yjvA29 ASP 49 HB3 -0.02 -0.11 0.07 -0.04 2.70 2.61 1yjvA29 PRO 50 HA 0.11 0.27 0.33 -0.51 4.44 4.63 1yjvA29 PRO 50 HB2 -0.02 -0.01 0.23 -0.04 2.28 2.44 1yjvA29 PRO 50 HB3 -0.35 0.01 0.11 -0.04 2.02 1.75 1yjvA29 PRO 50 HG2 -0.09 0.02 0.06 -0.04 2.03 1.98 1yjvA29 PRO 50 HG3 -0.18 0.05 0.11 -0.04 2.03 1.97 1yjvA29 PRO 50 HD2 -0.16 0.11 0.16 -0.04 3.68 3.75 1yjvA29 PRO 50 HD3 -0.44 0.21 0.37 -0.04 3.65 3.74 1yjvA29 GLU 51 H 0.04 0.53 -0.04 -0.55 8.60 8.58 1yjvA29 GLU 51 HA 0.02 0.12 0.65 -0.75 4.29 4.33 1yjvA29 GLU 51 HB2 0.00 -0.08 -0.00 -0.04 2.09 1.97 1yjvA29 GLU 51 HB3 0.01 0.02 -0.02 -0.04 1.99 1.95 1yjvA29 GLU 51 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 1yjvA29 GLU 51 HG3 -0.02 -0.07 -0.58 -0.04 2.34 1.63 1yjvA29 ILE 52 H 0.03 0.14 0.14 -0.55 8.25 8.00 1yjvA29 ILE 52 HA 0.03 0.08 0.50 -0.75 4.18 4.04 1yjvA29 ILE 52 HB 0.03 -0.04 0.14 -0.04 1.89 1.98 1yjvA29 ILE 52 HG12 0.05 0.06 0.04 -0.04 1.49 1.60 1yjvA29 ILE 52 HG13 0.03 -0.05 0.15 -0.04 1.21 1.30 1yjvA29 ILE 52 HG23 0.05 -0.01 0.17 -0.04 0.93 1.10 1yjvA29 ILE 52 HD13 0.03 -0.01 0.07 -0.04 0.88 0.93 1yjvA29 ILE 53 H 0.10 0.31 -0.02 -0.55 8.25 8.09 1yjvA29 ILE 53 HA 0.03 0.09 0.44 -0.75 4.18 3.99 1yjvA29 ILE 53 HB 0.07 0.10 -0.28 -0.04 1.89 1.74 1yjvA29 ILE 53 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 1yjvA29 ILE 53 HG13 -0.04 0.01 0.07 -0.04 1.21 1.22 1yjvA29 ILE 53 HG23 0.17 0.02 -0.36 -0.04 0.93 0.71 1yjvA29 ILE 53 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.76 1yjvA29 GLY 54 H 0.00 0.12 0.05 -0.55 8.43 8.06 1yjvA29 GLY 54 HA2 0.14 0.27 0.71 -0.51 4.01 4.62 1yjvA29 GLY 54 HA3 0.02 0.01 0.26 -0.51 4.01 3.80 1yjvA29 PRO 55 HA -0.40 0.10 0.37 -0.51 4.44 4.01 1yjvA29 PRO 55 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.18 1yjvA29 PRO 55 HB3 -0.18 0.10 0.08 -0.04 2.02 1.98 1yjvA29 PRO 55 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.05 1yjvA29 PRO 55 HG3 0.04 0.13 0.08 -0.04 2.03 2.24 1yjvA29 PRO 55 HD2 0.05 0.12 0.21 -0.04 3.68 4.02 1yjvA29 PRO 55 HD3 0.17 0.24 0.16 -0.04 3.65 4.18 1yjvA29 ARG 56 H -0.04 0.18 -0.18 -0.55 8.46 7.87 1yjvA29 ARG 56 HA -0.02 0.09 0.32 -0.75 4.34 3.97 1yjvA29 ARG 56 HB2 -0.01 0.03 0.06 -0.04 1.90 1.95 1yjvA29 ARG 56 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.73 1yjvA29 ARG 56 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 1yjvA29 ARG 56 HG3 0.02 0.01 -0.13 -0.04 1.67 1.52 1yjvA29 ARG 56 HD2 0.00 -0.04 0.04 -0.04 3.22 3.19 1yjvA29 ARG 56 HD3 0.01 0.03 0.00 -0.04 3.22 3.21 1yjvA29 ASP 57 H -0.06 0.17 -0.50 -0.55 8.40 7.46 1yjvA29 ASP 57 HA -0.04 0.10 0.40 -0.75 4.63 4.33 1yjvA29 ASP 57 HB2 -0.08 0.11 0.12 -0.04 2.71 2.81 1yjvA29 ASP 57 HB3 -0.13 0.08 0.02 -0.04 2.70 2.63 1yjvA29 ILE 58 H -0.12 0.38 -0.08 -0.55 8.25 7.89 1yjvA29 ILE 58 HA -0.05 0.07 0.44 -0.75 4.18 3.88 1yjvA29 ILE 58 HB -0.18 0.11 0.15 -0.04 1.89 1.93 1yjvA29 ILE 58 HG12 -0.09 0.00 -0.04 -0.04 1.49 1.32 1yjvA29 ILE 58 HG13 -0.12 0.00 -0.03 -0.04 1.21 1.02 1yjvA29 ILE 58 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1yjvA29 ILE 58 HD13 -0.49 0.00 -0.21 -0.04 0.88 0.14 1yjvA29 ILE 59 H -0.06 0.64 -0.16 -0.55 8.25 8.12 1yjvA29 ILE 59 HA -0.02 -0.02 0.29 -0.75 4.18 3.67 1yjvA29 ILE 59 HB -0.02 0.08 0.11 -0.04 1.89 2.03 1yjvA29 ILE 59 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 1yjvA29 ILE 59 HG13 -0.07 0.02 0.00 -0.04 1.21 1.12 1yjvA29 ILE 59 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1yjvA29 ILE 59 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1yjvA29 HIS 60 H 0.06 0.51 -0.27 -0.55 8.41 8.17 1yjvA29 HIS 60 HA -0.04 -0.03 0.40 -0.75 4.63 4.21 1yjvA29 HIS 60 HB2 -0.05 0.07 0.15 -0.04 3.26 3.38 1yjvA29 HIS 60 HB3 -0.08 0.10 0.15 -0.04 3.20 3.33 1yjvA29 HIS 60 HD2 -0.03 -0.02 0.00 -0.04 6.97 6.88 1yjvA29 HIS 60 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1yjvA29 THR 61 H 0.03 0.57 -0.23 -0.55 8.28 8.09 1yjvA29 THR 61 HA 0.06 0.04 0.52 -0.75 4.39 4.25 1yjvA29 THR 61 HB -0.05 0.08 0.13 -0.04 4.32 4.45 1yjvA29 THR 61 HG23 0.14 0.01 -0.03 -0.04 1.22 1.29 1yjvA29 ILE 62 H 0.02 0.56 -0.08 -0.55 8.25 8.21 1yjvA29 ILE 62 HA 0.15 -0.07 0.38 -0.75 4.18 3.89 1yjvA29 ILE 62 HB 0.02 0.10 0.14 -0.04 1.89 2.12 1yjvA29 ILE 62 HG12 0.03 -0.06 -0.12 -0.04 1.49 1.29 1yjvA29 ILE 62 HG13 0.11 -0.07 -0.06 -0.04 1.21 1.15 1yjvA29 ILE 62 HG23 0.09 -0.03 -0.26 -0.04 0.93 0.69 1yjvA29 ILE 62 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1yjvA29 GLU 63 H -0.06 0.68 -0.05 -0.55 8.60 8.63 1yjvA29 GLU 63 HA -0.11 0.15 0.36 -0.75 4.29 3.94 1yjvA29 GLU 63 HB2 -0.26 0.06 0.15 -0.04 2.09 2.00 1yjvA29 GLU 63 HB3 -0.18 -0.04 -0.06 -0.04 1.99 1.66 1yjvA29 GLU 63 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1yjvA29 GLU 63 HG3 -0.06 0.06 0.05 -0.04 2.34 2.36 1yjvA29 SER 64 H -0.21 0.64 -0.09 -0.55 8.46 8.25 1yjvA29 SER 64 HA -0.16 -0.04 0.27 -0.75 4.49 3.81 1yjvA29 SER 64 HB2 -0.18 0.03 0.14 -0.04 3.95 3.90 1yjvA29 SER 64 HB3 -0.04 0.04 0.18 -0.04 3.93 4.07 1yjvA29 LEU 65 H -0.09 0.60 -0.21 -0.55 8.37 8.12 1yjvA29 LEU 65 HA -0.12 -0.01 0.53 -0.75 4.35 4.00 1yjvA29 LEU 65 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 1yjvA29 LEU 65 HB3 -0.03 -0.11 -0.06 -0.04 1.64 1.40 1yjvA29 LEU 65 HG 0.03 0.11 0.02 -0.04 1.64 1.75 1yjvA29 LEU 65 HD13 0.14 -0.04 -0.12 -0.04 0.93 0.87 1yjvA29 LEU 65 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1yjvA29 GLY 66 H -0.62 0.40 0.08 -0.55 8.43 7.75 1yjvA29 GLY 66 HA2 -0.50 0.12 0.45 -0.51 4.01 3.58 1yjvA29 GLY 66 HA3 -1.54 -0.13 0.27 -0.51 4.01 2.10 1yjvA29 PHE 67 H -0.33 0.54 0.23 -0.55 8.34 8.23 1yjvA29 PHE 67 HA -0.02 0.12 0.29 -0.75 4.62 4.26 1yjvA29 PHE 67 HB2 -0.02 -0.02 -0.14 -0.04 3.15 2.93 1yjvA29 PHE 67 HB3 -0.02 -0.00 -0.21 -0.04 3.06 2.79 1yjvA29 PHE 67 HD2 -0.01 0.08 -0.25 -0.04 7.28 7.05 1yjvA29 PHE 67 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 1yjvA29 PHE 67 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 1yjvA29 GLU 68 H 0.13 0.54 0.34 -0.55 8.60 9.05 1yjvA29 GLU 68 HA 0.02 0.12 0.71 -0.75 4.29 4.39 1yjvA29 GLU 68 HB2 0.02 0.03 0.09 -0.04 2.09 2.20 1yjvA29 GLU 68 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1yjvA29 GLU 68 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1yjvA29 GLU 68 HG3 0.00 0.02 0.01 -0.04 2.34 2.34 1yjvA29 ALA 69 H 0.01 0.25 0.16 -0.55 8.40 8.27 1yjvA29 ALA 69 HA 0.01 0.27 0.66 -0.75 4.34 4.53 1yjvA29 ALA 69 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.27 1yjvA29 SER 70 H 0.00 0.75 0.08 -0.55 8.46 8.75 1yjvA29 SER 70 HA -0.00 0.13 0.84 -0.75 4.49 4.70 1yjvA29 SER 70 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 1yjvA29 SER 70 HB3 0.00 0.06 0.06 -0.04 3.93 4.00 1yjvA29 LEU 71 H -0.01 0.17 0.02 -0.55 8.37 8.01 1yjvA29 LEU 71 HA -0.01 0.05 0.65 -0.75 4.35 4.29 1yjvA29 LEU 71 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 1yjvA29 LEU 71 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 1yjvA29 LEU 71 HG -0.00 0.04 -0.14 -0.04 1.64 1.50 1yjvA29 LEU 71 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1yjvA29 LEU 71 HD23 -0.00 -0.00 0.07 -0.04 0.89 0.91 1yjvA29 VAL 72 H -0.00 0.58 0.45 -0.55 8.24 8.72 1yjvA29 VAL 72 HA 0.00 0.15 0.80 -0.75 4.13 4.33 1yjvA29 VAL 72 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1yjvA29 VAL 72 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1yjvA29 VAL 72 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1yjvA29 LYS 73 H 0.00 0.30 0.25 -0.55 8.42 8.43 1yjvA29 LYS 73 HA 0.01 0.11 0.28 -0.75 4.32 3.97 1yjvA29 LYS 73 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1yjvA29 LYS 73 HB3 0.01 0.19 0.08 -0.04 1.79 2.04 1yjvA29 LYS 73 HG2 0.02 -0.06 -0.23 -0.04 1.46 1.15 1yjvA29 LYS 73 HG3 0.02 -0.06 -0.26 -0.04 1.46 1.12 1yjvA29 LYS 73 HD2 0.02 0.04 -0.12 -0.04 1.69 1.59 1yjvA29 LYS 73 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1yjvA29 LYS 73 HE2 0.04 0.01 -0.07 -0.04 2.99 2.92 1yjvA29 LYS 73 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.88 1yjvA29 ILE 74 H 0.01 0.36 0.21 -0.55 8.25 8.29 1yjvA29 ILE 74 HA 0.02 0.12 0.71 -0.75 4.18 4.29 1yjvA29 ILE 74 HB 0.02 -0.01 0.05 -0.04 1.89 1.92 1yjvA29 ILE 74 HG12 0.01 -0.08 -0.35 -0.04 1.49 1.03 1yjvA29 ILE 74 HG13 0.02 0.01 -0.04 -0.04 1.21 1.16 1yjvA29 ILE 74 HG23 0.04 0.01 -0.00 -0.04 0.93 0.94 1yjvA29 ILE 74 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 1yjvA29 GLU 75 H 0.03 0.55 0.07 -0.55 8.60 8.71 1yjvA29 GLU 75 HA 0.02 0.18 0.32 -0.75 4.29 4.05 1yjvA29 GLU 75 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1yjvA29 GLU 75 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 1yjvA29 GLU 75 HG2 0.03 0.02 -0.01 -0.04 2.34 2.33 1yjvA29 GLU 75 HG3 0.02 0.20 -0.04 -0.04 2.34 2.48