============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 10.342 -2.597 2.525 -99.200 -91.000 TYR 8 0.840 -5.329 -10.086 -1.702 -99.200 -91.000 HIS 19 0.900 -9.073 1.565 -5.024 -99.200 -91.000 HIS 22 0.900 -5.930 -5.451 -4.422 -99.200 -91.000 TYR 37 0.840 6.498 -6.313 -6.433 -99.200 -91.000 TRP 41 1.040 -2.721 -10.315 -11.782 -99.200 -91.000 TRP6 41 1.020 -3.062 -8.442 -13.137 -99.200 -91.000 HIS 46 0.900 -2.932 -15.455 -16.330 -99.200 -91.000 TYR 51 0.840 7.655 -5.747 -14.594 -99.200 -91.000 HIS 64 0.900 -9.125 -10.289 -3.538 -99.200 -91.000 HIS 77 0.900 -5.467 -2.114 -21.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA2 MET 1 H 0.03 0.00 0.06 -0.55 8.47 8.02 2a7yA2 MET 1 HA 0.08 -0.11 0.16 -0.75 4.52 3.90 2a7yA2 MET 1 HB2 0.06 0.05 -0.01 -0.04 2.15 2.22 2a7yA2 MET 1 HB3 0.10 0.16 -0.06 -0.04 2.03 2.18 2a7yA2 MET 1 HG2 0.04 0.03 -0.16 -0.04 2.63 2.50 2a7yA2 MET 1 HG3 0.02 -0.05 -0.06 -0.04 2.56 2.43 2a7yA2 MET 1 HE3 -0.19 -0.02 -0.13 -0.04 2.10 1.72 2a7yA2 HIS 2 H 0.12 0.18 0.09 -0.55 8.41 8.25 2a7yA2 HIS 2 HA 0.05 0.14 0.67 -0.75 4.63 4.74 2a7yA2 HIS 2 HB2 0.01 -0.06 -0.02 -0.04 3.26 3.16 2a7yA2 HIS 2 HB3 0.02 -0.02 -0.08 -0.04 3.20 3.08 2a7yA2 HIS 2 HD2 0.02 -0.06 -0.30 -0.04 6.97 6.58 2a7yA2 HIS 2 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2a7yA2 ALA 3 H 0.09 0.26 0.08 -0.55 8.40 8.28 2a7yA2 ALA 3 HA -0.01 0.16 0.88 -0.75 4.34 4.62 2a7yA2 ALA 3 HB3 0.01 0.01 -0.20 -0.04 1.41 1.19 2a7yA2 LYS 4 H -0.02 0.23 0.10 -0.55 8.42 8.18 2a7yA2 LYS 4 HA 0.02 0.14 0.80 -0.75 4.32 4.52 2a7yA2 LYS 4 HB2 0.00 0.12 0.00 -0.04 1.87 1.96 2a7yA2 LYS 4 HB3 0.02 0.05 -0.10 -0.04 1.79 1.72 2a7yA2 LYS 4 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 2a7yA2 LYS 4 HG3 0.01 0.04 -0.09 -0.04 1.46 1.38 2a7yA2 LYS 4 HD2 0.03 0.04 -0.18 -0.04 1.69 1.53 2a7yA2 LYS 4 HD3 0.04 -0.16 -0.40 -0.04 1.68 1.11 2a7yA2 LYS 4 HE2 0.02 0.05 -0.12 -0.04 2.99 2.90 2a7yA2 LYS 4 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2a7yA2 VAL 5 H -0.00 0.12 0.09 -0.55 8.24 7.89 2a7yA2 VAL 5 HA -0.05 0.19 0.60 -0.75 4.13 4.12 2a7yA2 VAL 5 HB -0.01 -0.04 -0.06 -0.04 2.12 1.96 2a7yA2 VAL 5 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2a7yA2 VAL 5 HG23 -0.04 0.02 0.13 -0.04 0.95 1.02 2a7yA2 GLY 6 H -0.10 0.65 0.39 -0.55 8.43 8.82 2a7yA2 GLY 6 HA2 -0.12 -0.04 0.34 -0.51 4.01 3.68 2a7yA2 GLY 6 HA3 -0.05 0.10 0.64 -0.51 4.01 4.20 2a7yA2 ASP 7 H -0.13 0.19 0.10 -0.55 8.40 8.01 2a7yA2 ASP 7 HA 0.07 0.12 0.85 -0.75 4.63 4.92 2a7yA2 ASP 7 HB2 -0.01 0.02 -0.36 -0.04 2.71 2.32 2a7yA2 ASP 7 HB3 -0.03 0.08 0.09 -0.04 2.70 2.80 2a7yA2 TYR 8 H 0.11 0.51 0.36 -0.55 8.29 8.73 2a7yA2 TYR 8 HA -0.00 0.13 0.57 -0.75 4.56 4.50 2a7yA2 TYR 8 HB2 0.10 0.14 -0.21 -0.04 3.06 3.05 2a7yA2 TYR 8 HB3 0.73 -0.01 -0.30 -0.04 2.98 3.36 2a7yA2 TYR 8 HD2 0.04 0.04 -0.20 -0.04 7.15 6.99 2a7yA2 TYR 8 HE2 -0.33 -0.01 -0.11 -0.04 6.85 6.36 2a7yA2 LEU 9 H -0.05 0.39 0.32 -0.55 8.37 8.49 2a7yA2 LEU 9 HA -0.21 0.21 0.82 -0.75 4.35 4.42 2a7yA2 LEU 9 HB2 -0.22 -0.00 -0.15 -0.04 1.64 1.23 2a7yA2 LEU 9 HB3 -0.22 -0.06 0.03 -0.04 1.64 1.35 2a7yA2 LEU 9 HG -0.24 0.13 -0.01 -0.04 1.64 1.48 2a7yA2 LEU 9 HD13 -0.45 -0.02 -0.18 -0.04 0.93 0.24 2a7yA2 LEU 9 HD23 -0.14 -0.02 -0.27 -0.04 0.89 0.42 2a7yA2 VAL 10 H -0.21 0.54 0.21 -0.55 8.24 8.22 2a7yA2 VAL 10 HA -0.25 0.57 0.74 -0.75 4.13 4.43 2a7yA2 VAL 10 HB -0.23 -0.08 -0.20 -0.04 2.12 1.57 2a7yA2 VAL 10 HG13 -0.07 -0.04 -0.37 -0.04 0.97 0.45 2a7yA2 VAL 10 HG23 -0.48 0.03 -0.23 -0.04 0.95 0.24 2a7yA2 VAL 11 H -0.05 0.32 -0.11 -0.55 8.24 7.85 2a7yA2 VAL 11 HA -0.02 0.09 0.62 -0.75 4.13 4.08 2a7yA2 VAL 11 HB -0.01 -0.02 -0.15 -0.04 2.12 1.89 2a7yA2 VAL 11 HG13 0.02 0.12 0.03 -0.04 0.97 1.10 2a7yA2 VAL 11 HG23 0.03 -0.04 -0.09 -0.04 0.95 0.80 2a7yA2 LYS 12 H 0.01 0.13 0.01 -0.55 8.42 8.03 2a7yA2 LYS 12 HA 0.03 0.03 0.78 -0.75 4.32 4.40 2a7yA2 LYS 12 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 2a7yA2 LYS 12 HB3 0.02 0.12 -0.21 -0.04 1.79 1.68 2a7yA2 LYS 12 HG2 0.07 -0.05 -0.29 -0.04 1.46 1.15 2a7yA2 LYS 12 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.18 2a7yA2 LYS 12 HD2 0.04 -0.02 -0.17 -0.04 1.69 1.49 2a7yA2 LYS 12 HD3 0.02 0.00 -0.13 -0.04 1.68 1.53 2a7yA2 LYS 12 HE2 0.03 -0.03 -0.38 -0.04 2.99 2.56 2a7yA2 LYS 12 HE3 0.06 -0.11 -0.54 -0.04 2.99 2.36 2a7yA2 GLY 13 H 0.01 0.19 0.23 -0.55 8.43 8.32 2a7yA2 GLY 13 HA2 0.01 0.13 0.80 -0.51 4.01 4.44 2a7yA2 GLY 13 HA3 0.01 0.05 0.43 -0.51 4.01 3.98 2a7yA2 THR 14 H 0.01 0.32 0.15 -0.55 8.28 8.20 2a7yA2 THR 14 HA 0.00 0.05 0.25 -0.75 4.39 3.94 2a7yA2 THR 14 HB 0.01 0.04 0.09 -0.04 4.32 4.42 2a7yA2 THR 14 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2a7yA2 THR 15 H -0.00 -0.05 -0.93 -0.55 8.28 6.76 2a7yA2 THR 15 HA -0.00 0.12 0.47 -0.75 4.39 4.22 2a7yA2 THR 15 HB -0.01 -0.06 0.07 -0.04 4.32 4.28 2a7yA2 THR 15 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2a7yA2 THR 16 H -0.01 0.14 0.02 -0.55 8.28 7.89 2a7yA2 THR 16 HA -0.01 0.25 0.76 -0.75 4.39 4.63 2a7yA2 THR 16 HB -0.03 -0.07 0.00 -0.04 4.32 4.19 2a7yA2 THR 16 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 2a7yA2 GLU 17 H -0.01 0.10 -0.25 -0.55 8.60 7.89 2a7yA2 GLU 17 HA 0.00 -0.03 0.16 -0.75 4.29 3.66 2a7yA2 GLU 17 HB2 -0.00 0.24 0.00 -0.04 2.09 2.28 2a7yA2 GLU 17 HB3 0.00 -0.06 0.13 -0.04 1.99 2.02 2a7yA2 GLU 17 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 2a7yA2 GLU 17 HG3 -0.00 0.08 -0.47 -0.04 2.34 1.91 2a7yA2 ARG 18 H -0.02 0.03 -0.26 -0.55 8.46 7.66 2a7yA2 ARG 18 HA -0.03 0.23 0.72 -0.75 4.34 4.50 2a7yA2 ARG 18 HB2 -0.17 -0.05 0.02 -0.04 1.90 1.66 2a7yA2 ARG 18 HB3 -0.08 0.10 -0.06 -0.04 1.80 1.71 2a7yA2 ARG 18 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.39 2a7yA2 ARG 18 HG3 -0.05 -0.05 -0.13 -0.04 1.67 1.40 2a7yA2 ARG 18 HD2 -0.08 0.04 -0.06 -0.04 3.22 3.09 2a7yA2 ARG 18 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.08 2a7yA2 HIS 19 H -0.31 0.17 0.07 -0.55 8.41 7.80 2a7yA2 HIS 19 HA -0.02 0.12 0.80 -0.75 4.63 4.79 2a7yA2 HIS 19 HB2 -0.03 0.01 -0.14 -0.04 3.26 3.07 2a7yA2 HIS 19 HB3 -0.02 0.05 -0.10 -0.04 3.20 3.09 2a7yA2 HIS 19 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.87 2a7yA2 HIS 19 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2a7yA2 ASP 20 H 0.05 0.48 0.25 -0.55 8.40 8.62 2a7yA2 ASP 20 HA 0.03 0.07 1.02 -0.75 4.63 4.99 2a7yA2 ASP 20 HB2 0.01 -0.13 0.22 -0.04 2.71 2.77 2a7yA2 ASP 20 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 2a7yA2 GLN 21 H 0.04 0.15 -0.15 -0.55 8.47 7.96 2a7yA2 GLN 21 HA -0.09 0.06 -0.19 -0.75 4.36 3.39 2a7yA2 GLN 21 HB2 -0.03 0.25 0.42 -0.04 2.15 2.74 2a7yA2 GLN 21 HB3 -0.08 -0.45 0.18 -0.04 2.02 1.63 2a7yA2 GLN 21 HG2 -0.26 0.07 -0.49 -0.04 2.40 1.67 2a7yA2 GLN 21 HG3 -0.30 0.03 -0.10 -0.04 2.39 1.97 2a7yA2 GLN 21 HE21 -0.10 -0.01 -0.25 -0.04 6.97 6.56 2a7yA2 GLN 21 HE22 0.06 -0.03 -0.39 -0.04 7.69 7.28 2a7yA2 HIS 22 H -0.16 0.22 0.08 -0.55 8.41 8.00 2a7yA2 HIS 22 HA -0.16 0.73 0.22 -0.75 4.63 4.67 2a7yA2 HIS 22 HB2 -0.06 -0.13 -0.31 -0.04 3.26 2.72 2a7yA2 HIS 22 HB3 -0.05 -0.06 0.02 -0.04 3.20 3.07 2a7yA2 HIS 22 HD2 0.24 -0.01 -0.13 -0.04 6.97 7.03 2a7yA2 HIS 22 HE1 -0.12 -0.15 -0.48 -0.04 7.75 6.95 2a7yA2 ALA 23 H -0.15 0.50 0.24 -0.55 8.40 8.45 2a7yA2 ALA 23 HA -0.45 0.11 0.75 -0.75 4.34 3.99 2a7yA2 ALA 23 HB3 -0.57 0.02 -0.15 -0.04 1.41 0.67 2a7yA2 GLU 24 H -0.05 0.74 0.39 -0.55 8.60 9.13 2a7yA2 GLU 24 HA -0.21 0.28 1.23 -0.75 4.29 4.84 2a7yA2 GLU 24 HB2 -0.77 -0.05 -0.18 -0.04 2.09 1.06 2a7yA2 GLU 24 HB3 -0.45 -0.01 0.06 -0.04 1.99 1.54 2a7yA2 GLU 24 HG2 -0.65 0.02 -0.11 -0.04 2.34 1.56 2a7yA2 GLU 24 HG3 -2.92 -0.01 -0.28 -0.04 2.34 -0.92 2a7yA2 ILE 25 H -0.26 0.54 0.31 -0.55 8.25 8.30 2a7yA2 ILE 25 HA -0.05 -0.00 0.21 -0.75 4.18 3.58 2a7yA2 ILE 25 HB -0.10 0.14 0.25 -0.04 1.89 2.14 2a7yA2 ILE 25 HG12 -0.14 -0.09 -0.18 -0.04 1.49 1.04 2a7yA2 ILE 25 HG13 -0.15 0.10 0.27 -0.04 1.21 1.39 2a7yA2 ILE 25 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 2a7yA2 ILE 25 HD13 -0.24 -0.00 -0.16 -0.04 0.88 0.44 2a7yA2 ILE 26 H -0.03 0.25 0.45 -0.55 8.25 8.37 2a7yA2 ILE 26 HA -0.05 0.10 0.96 -0.75 4.18 4.44 2a7yA2 ILE 26 HB -0.02 0.04 0.13 -0.04 1.89 1.99 2a7yA2 ILE 26 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2a7yA2 ILE 26 HG13 -0.02 -0.08 0.20 -0.04 1.21 1.28 2a7yA2 ILE 26 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 2a7yA2 ILE 26 HD13 -0.00 0.05 -0.18 -0.04 0.88 0.71 2a7yA2 GLU 27 H 0.00 0.18 0.30 -0.55 8.60 8.54 2a7yA2 GLU 27 HA 0.01 0.14 0.78 -0.75 4.29 4.46 2a7yA2 GLU 27 HB2 0.01 0.17 0.14 -0.04 2.09 2.37 2a7yA2 GLU 27 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 2a7yA2 GLU 27 HG2 -0.00 -0.02 -0.35 -0.04 2.34 1.92 2a7yA2 GLU 27 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.21 2a7yA2 VAL 28 H 0.02 0.26 0.01 -0.55 8.24 7.98 2a7yA2 VAL 28 HA 0.11 0.13 0.79 -0.75 4.13 4.41 2a7yA2 VAL 28 HB 0.03 0.02 0.09 -0.04 2.12 2.22 2a7yA2 VAL 28 HG13 0.08 0.04 -0.18 -0.04 0.97 0.87 2a7yA2 VAL 28 HG23 0.02 -0.04 -0.49 -0.04 0.95 0.40 2a7yA2 ARG 29 H 0.04 0.22 0.04 -0.55 8.46 8.22 2a7yA2 ARG 29 HA -0.00 0.19 0.82 -0.75 4.34 4.59 2a7yA2 ARG 29 HB2 -0.04 0.07 0.08 -0.04 1.90 1.97 2a7yA2 ARG 29 HB3 -0.03 0.02 0.15 -0.04 1.80 1.90 2a7yA2 ARG 29 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.59 2a7yA2 ARG 29 HG3 -0.00 -0.12 -0.25 -0.04 1.67 1.25 2a7yA2 ARG 29 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.04 2a7yA2 ARG 29 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 2a7yA2 SER 30 H 0.02 0.26 -0.36 -0.55 8.46 7.84 2a7yA2 SER 30 HA -0.05 0.23 1.01 -0.75 4.49 4.92 2a7yA2 SER 30 HB2 0.06 -0.01 0.01 -0.04 3.95 3.98 2a7yA2 SER 30 HB3 -0.03 -0.24 -0.05 -0.04 3.93 3.57 2a7yA2 ALA 31 H -0.03 0.22 0.15 -0.55 8.40 8.20 2a7yA2 ALA 31 HA -0.00 0.20 0.73 -0.75 4.34 4.51 2a7yA2 ALA 31 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2a7yA2 ASP 32 H -0.05 0.05 0.13 -0.55 8.40 7.98 2a7yA2 ASP 32 HA -0.07 0.21 0.70 -0.75 4.63 4.71 2a7yA2 ASP 32 HB2 -0.05 -0.06 0.07 -0.04 2.71 2.63 2a7yA2 ASP 32 HB3 -0.04 0.08 0.11 -0.04 2.70 2.80 2a7yA2 GLY 33 H -0.11 -0.11 -0.55 -0.55 8.43 7.12 2a7yA2 GLY 33 HA2 -0.05 -0.06 0.14 -0.51 4.01 3.53 2a7yA2 GLY 33 HA3 -0.33 0.50 0.72 -0.51 4.01 4.39 2a7yA2 SER 34 H -0.08 -0.20 -0.11 -0.55 8.46 7.54 2a7yA2 SER 34 HA -0.01 0.17 0.55 -0.75 4.49 4.45 2a7yA2 SER 34 HB2 -0.05 0.15 0.05 -0.04 3.95 4.06 2a7yA2 SER 34 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.84 2a7yA2 PRO 35 HA -1.06 0.10 0.33 -0.51 4.44 3.29 2a7yA2 PRO 35 HB2 0.13 0.04 -0.03 -0.04 2.28 2.38 2a7yA2 PRO 35 HB3 0.04 -0.04 0.14 -0.04 2.02 2.12 2a7yA2 PRO 35 HG2 0.11 0.02 0.06 -0.04 2.03 2.19 2a7yA2 PRO 35 HG3 0.22 0.02 0.04 -0.04 2.03 2.26 2a7yA2 PRO 35 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 2a7yA2 PRO 35 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 2a7yA2 PRO 36 HA -0.26 0.07 0.37 -0.51 4.44 4.10 2a7yA2 PRO 36 HB2 -0.31 0.07 0.10 -0.04 2.28 2.10 2a7yA2 PRO 36 HB3 -0.42 0.01 0.04 -0.04 2.02 1.61 2a7yA2 PRO 36 HG2 -0.10 0.00 -0.06 -0.04 2.03 1.84 2a7yA2 PRO 36 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 2a7yA2 PRO 36 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 2a7yA2 PRO 36 HD3 0.07 0.07 0.23 -0.04 3.65 3.98 2a7yA2 TYR 37 H -0.17 0.47 0.28 -0.55 8.29 8.32 2a7yA2 TYR 37 HA -0.04 0.11 0.68 -0.75 4.56 4.56 2a7yA2 TYR 37 HB2 -0.02 -0.06 -0.15 -0.04 3.06 2.79 2a7yA2 TYR 37 HB3 -0.02 0.01 0.03 -0.04 2.98 2.96 2a7yA2 TYR 37 HD2 -0.02 -0.03 -0.14 -0.04 7.15 6.92 2a7yA2 TYR 37 HE2 0.00 -0.03 -0.25 -0.04 6.85 6.53 2a7yA2 VAL 38 H 0.12 0.48 0.17 -0.55 8.24 8.46 2a7yA2 VAL 38 HA 0.04 0.15 1.16 -0.75 4.13 4.73 2a7yA2 VAL 38 HB 0.01 -0.09 0.07 -0.04 2.12 2.07 2a7yA2 VAL 38 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2a7yA2 VAL 38 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.68 2a7yA2 VAL 39 H 0.08 0.84 0.37 -0.55 8.24 8.98 2a7yA2 VAL 39 HA 0.05 -0.02 0.74 -0.75 4.13 4.14 2a7yA2 VAL 39 HB 0.15 -0.04 -0.34 -0.04 2.12 1.85 2a7yA2 VAL 39 HG13 0.42 0.01 -0.34 -0.04 0.97 1.01 2a7yA2 VAL 39 HG23 -0.02 0.02 -0.46 -0.04 0.95 0.45 2a7yA2 ARG 40 H 0.11 0.59 0.36 -0.55 8.46 8.96 2a7yA2 ARG 40 HA 0.23 0.10 0.85 -0.75 4.34 4.77 2a7yA2 ARG 40 HB2 0.05 -0.03 0.14 -0.04 1.90 2.02 2a7yA2 ARG 40 HB3 0.10 0.17 0.16 -0.04 1.80 2.19 2a7yA2 ARG 40 HG2 0.02 0.12 -0.01 -0.04 1.67 1.76 2a7yA2 ARG 40 HG3 0.01 -0.07 -0.10 -0.04 1.67 1.47 2a7yA2 ARG 40 HD2 -0.00 0.09 -0.02 -0.04 3.22 3.25 2a7yA2 ARG 40 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2a7yA2 TRP 41 H 0.43 0.44 0.06 -0.55 7.97 8.35 2a7yA2 TRP 41 HA 0.11 0.11 1.11 -0.75 4.62 5.19 2a7yA2 TRP 41 HB2 0.13 -0.01 0.17 -0.04 3.23 3.47 2a7yA2 TRP 41 HB3 0.10 0.08 0.12 -0.04 3.23 3.49 2a7yA2 TRP 41 HD1 0.06 -0.31 -0.83 -0.04 7.22 6.10 2a7yA2 TRP 41 HE1 0.05 -0.04 -0.29 -0.04 10.20 9.87 2a7yA2 TRP 41 HE3 0.08 0.00 -0.07 -0.04 7.59 7.55 2a7yA2 TRP 41 HZ2 0.07 -0.03 -0.18 -0.04 7.44 7.25 2a7yA2 TRP 41 HZ3 0.07 0.35 -0.21 -0.04 7.13 7.29 2a7yA2 TRP 41 HH2 0.08 -0.01 -0.11 -0.04 7.19 7.11 2a7yA2 LEU 42 H 0.20 0.20 0.01 -0.55 8.37 8.24 2a7yA2 LEU 42 HA 0.14 0.11 0.00 -0.75 4.35 3.84 2a7yA2 LEU 42 HB2 0.25 -0.09 0.10 -0.04 1.64 1.87 2a7yA2 LEU 42 HB3 0.09 0.08 -0.03 -0.04 1.64 1.74 2a7yA2 LEU 42 HG 0.10 -0.04 0.07 -0.04 1.64 1.73 2a7yA2 LEU 42 HD13 -0.23 0.00 -0.06 -0.04 0.93 0.60 2a7yA2 LEU 42 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2a7yA2 VAL 43 H 0.28 0.05 0.02 -0.55 8.24 8.04 2a7yA2 VAL 43 HA 0.12 0.11 0.30 -0.75 4.13 3.91 2a7yA2 VAL 43 HB 0.02 0.08 -0.03 -0.04 2.12 2.15 2a7yA2 VAL 43 HG13 0.12 -0.01 0.00 -0.04 0.97 1.05 2a7yA2 VAL 43 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2a7yA2 ASN 44 H 0.17 -0.11 -0.48 -0.55 8.53 7.57 2a7yA2 ASN 44 HA 0.11 0.06 0.53 -0.75 4.76 4.70 2a7yA2 ASN 44 HB2 0.30 0.05 0.07 -0.04 2.88 3.26 2a7yA2 ASN 44 HB3 0.18 0.04 -0.05 -0.04 2.79 2.92 2a7yA2 ASN 44 HD21 0.16 0.13 -0.00 -0.04 7.03 7.27 2a7yA2 ASN 44 HD22 0.14 0.02 -0.01 -0.04 7.74 7.85 2a7yA2 GLY 45 H 0.20 0.66 0.15 -0.55 8.43 8.90 2a7yA2 GLY 45 HA2 0.11 0.05 0.27 -0.51 4.01 3.93 2a7yA2 GLY 45 HA3 0.09 0.18 0.91 -0.51 4.01 4.68 2a7yA2 HIS 46 H 0.21 0.19 0.20 -0.55 8.41 8.46 2a7yA2 HIS 46 HA -0.01 0.25 0.82 -0.75 4.63 4.94 2a7yA2 HIS 46 HB2 -0.04 0.10 -0.22 -0.04 3.26 3.06 2a7yA2 HIS 46 HB3 -0.13 -0.11 -0.04 -0.04 3.20 2.89 2a7yA2 HIS 46 HD2 -0.46 -0.05 -0.16 -0.04 6.97 6.26 2a7yA2 HIS 46 HE1 -0.08 0.02 0.04 -0.04 7.75 7.69 2a7yA2 GLU 47 H -1.22 0.26 0.10 -0.55 8.60 7.19 2a7yA2 GLU 47 HA -0.11 0.12 1.03 -0.75 4.29 4.58 2a7yA2 GLU 47 HB2 -0.24 0.01 0.17 -0.04 2.09 1.99 2a7yA2 GLU 47 HB3 -0.12 0.05 0.05 -0.04 1.99 1.93 2a7yA2 GLU 47 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.19 2a7yA2 GLU 47 HG3 -0.05 0.06 -0.21 -0.04 2.34 2.10 2a7yA2 THR 48 H -0.05 0.59 0.31 -0.55 8.28 8.58 2a7yA2 THR 48 HA -0.14 0.23 0.92 -0.75 4.39 4.65 2a7yA2 THR 48 HB -0.19 0.00 -0.29 -0.04 4.32 3.80 2a7yA2 THR 48 HG23 -0.28 -0.02 -0.29 -0.04 1.22 0.58 2a7yA2 THR 49 H -0.04 0.26 0.11 -0.55 8.28 8.07 2a7yA2 THR 49 HA 0.00 0.11 0.96 -0.75 4.39 4.70 2a7yA2 THR 49 HB -0.05 -0.02 0.16 -0.04 4.32 4.37 2a7yA2 THR 49 HG23 -0.11 0.05 -0.04 -0.04 1.22 1.07 2a7yA2 VAL 50 H -0.04 0.37 0.17 -0.55 8.24 8.19 2a7yA2 VAL 50 HA -0.08 0.24 0.81 -0.75 4.13 4.34 2a7yA2 VAL 50 HB 0.33 0.06 -0.04 -0.04 2.12 2.42 2a7yA2 VAL 50 HG13 0.33 -0.01 -0.31 -0.04 0.97 0.94 2a7yA2 VAL 50 HG23 0.34 -0.02 -0.30 -0.04 0.95 0.92 2a7yA2 TYR 51 H 0.24 0.32 0.12 -0.55 8.29 8.42 2a7yA2 TYR 51 HA 0.19 0.12 0.72 -0.75 4.56 4.84 2a7yA2 TYR 51 HB2 0.09 0.05 -0.05 -0.04 3.06 3.11 2a7yA2 TYR 51 HB3 0.07 0.02 0.03 -0.04 2.98 3.06 2a7yA2 TYR 51 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.10 2a7yA2 TYR 51 HE2 0.00 0.04 -0.06 -0.04 6.85 6.80 2a7yA2 PRO 52 HA 0.10 0.12 0.52 -0.51 4.44 4.68 2a7yA2 PRO 52 HB2 0.08 0.04 -0.06 -0.04 2.28 2.30 2a7yA2 PRO 52 HB3 0.03 -0.00 -0.06 -0.04 2.02 1.95 2a7yA2 PRO 52 HG2 0.18 0.14 -0.02 -0.04 2.03 2.29 2a7yA2 PRO 52 HG3 0.10 0.02 -0.09 -0.04 2.03 2.02 2a7yA2 PRO 52 HD2 0.25 0.10 0.17 -0.04 3.68 4.16 2a7yA2 PRO 52 HD3 0.39 0.13 0.12 -0.04 3.65 4.25 2a7yA2 GLY 53 H 0.14 0.18 -0.03 -0.55 8.43 8.17 2a7yA2 GLY 53 HA2 0.06 0.02 0.31 -0.51 4.01 3.90 2a7yA2 GLY 53 HA3 0.07 0.22 0.83 -0.51 4.01 4.62 2a7yA2 SER 54 H 0.05 0.16 -0.26 -0.55 8.46 7.86 2a7yA2 SER 54 HA 0.03 0.19 0.53 -0.75 4.49 4.49 2a7yA2 SER 54 HB2 0.03 -0.14 0.08 -0.04 3.95 3.88 2a7yA2 SER 54 HB3 0.02 -0.06 0.23 -0.04 3.93 4.08 2a7yA2 ASP 55 H 0.02 0.14 0.16 -0.55 8.40 8.17 2a7yA2 ASP 55 HA 0.03 0.12 0.40 -0.75 4.63 4.44 2a7yA2 ASP 55 HB2 0.02 -0.02 0.16 -0.04 2.71 2.82 2a7yA2 ASP 55 HB3 0.02 -0.00 0.09 -0.04 2.70 2.77 2a7yA2 ALA 56 H 0.02 -0.23 -0.82 -0.55 8.40 6.83 2a7yA2 ALA 56 HA 0.00 -0.06 0.31 -0.75 4.34 3.83 2a7yA2 ALA 56 HB3 0.03 0.08 -0.09 -0.04 1.41 1.39 2a7yA2 VAL 57 H -0.05 0.44 0.36 -0.55 8.24 8.44 2a7yA2 VAL 57 HA -0.03 0.20 0.70 -0.75 4.13 4.25 2a7yA2 VAL 57 HB -0.08 -0.05 -0.15 -0.04 2.12 1.80 2a7yA2 VAL 57 HG13 -0.05 -0.00 -0.03 -0.04 0.97 0.85 2a7yA2 VAL 57 HG23 -0.02 -0.02 -0.32 -0.04 0.95 0.56 2a7yA2 VAL 58 H -0.05 0.21 0.14 -0.55 8.24 7.99 2a7yA2 VAL 58 HA -0.08 0.18 1.06 -0.75 4.13 4.54 2a7yA2 VAL 58 HB -0.01 -0.02 0.13 -0.04 2.12 2.17 2a7yA2 VAL 58 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2a7yA2 VAL 58 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.74 2a7yA2 VAL 59 H -0.02 0.76 0.45 -0.55 8.24 8.87 2a7yA2 VAL 59 HA -0.01 0.15 0.85 -0.75 4.13 4.37 2a7yA2 VAL 59 HB 0.13 -0.02 -0.08 -0.04 2.12 2.11 2a7yA2 VAL 59 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.73 2a7yA2 VAL 59 HG23 -0.25 0.03 -0.43 -0.04 0.95 0.27 2a7yA2 THR 60 H 0.01 0.04 0.11 -0.55 8.28 7.89 2a7yA2 THR 60 HA 0.14 0.30 0.87 -0.75 4.39 4.95 2a7yA2 THR 60 HB -0.02 -0.15 0.24 -0.04 4.32 4.35 2a7yA2 THR 60 HG23 0.03 0.06 -0.07 -0.04 1.22 1.20 2a7yA2 ALA 61 H -0.10 0.25 0.16 -0.55 8.40 8.16 2a7yA2 ALA 61 HA -0.99 0.10 0.34 -0.75 4.34 3.04 2a7yA2 ALA 61 HB3 -0.08 0.05 0.10 -0.04 1.41 1.44 2a7yA2 THR 62 H -0.11 0.11 -0.08 -0.55 8.28 7.65 2a7yA2 THR 62 HA -0.08 0.12 0.39 -0.75 4.39 4.08 2a7yA2 THR 62 HB -0.06 0.07 -0.04 -0.04 4.32 4.25 2a7yA2 THR 62 HG23 -0.04 0.03 0.04 -0.04 1.22 1.21 2a7yA2 GLU 63 H -0.10 0.07 -0.14 -0.55 8.60 7.89 2a7yA2 GLU 63 HA -0.08 0.07 0.31 -0.75 4.29 3.83 2a7yA2 GLU 63 HB2 0.07 0.04 -0.07 -0.04 2.09 2.08 2a7yA2 GLU 63 HB3 -0.08 0.05 -0.02 -0.04 1.99 1.89 2a7yA2 GLU 63 HG2 -0.06 -0.11 0.05 -0.04 2.34 2.18 2a7yA2 GLU 63 HG3 -0.07 0.06 0.01 -0.04 2.34 2.30 2a7yA2 HIS 64 H -0.34 0.12 -0.92 -0.55 8.41 6.72 2a7yA2 HIS 64 HA -2.22 -0.02 0.26 -0.75 4.63 1.90 2a7yA2 HIS 64 HB2 -1.54 -0.09 -0.05 -0.04 3.26 1.55 2a7yA2 HIS 64 HB3 -1.10 0.08 0.21 -0.04 3.20 2.35 2a7yA2 HIS 64 HD2 -0.28 0.16 0.10 -0.04 6.97 6.90 2a7yA2 HIS 64 HE1 0.08 -0.18 -0.02 -0.04 7.75 7.58 2a7yA2 ALA 65 H -0.38 0.50 -0.16 -0.55 8.40 7.81 2a7yA2 ALA 65 HA -0.81 0.01 0.14 -0.75 4.34 2.92 2a7yA2 ALA 65 HB3 -0.22 0.01 0.15 -0.04 1.41 1.31 2a7yA2 GLU 66 H -0.14 0.20 0.04 -0.55 8.60 8.15 2a7yA2 GLU 66 HA -0.06 0.08 0.34 -0.75 4.29 3.90 2a7yA2 GLU 66 HB2 0.01 0.04 -0.01 -0.04 2.09 2.09 2a7yA2 GLU 66 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 2a7yA2 GLU 66 HG2 -0.03 0.06 0.07 -0.04 2.34 2.40 2a7yA2 GLU 66 HG3 -0.04 -0.09 0.06 -0.04 2.34 2.24 2a7yA2 ALA 67 H 0.01 0.25 -0.15 -0.55 8.40 7.96 2a7yA2 ALA 67 HA 0.10 -0.02 0.35 -0.75 4.34 4.02 2a7yA2 ALA 67 HB3 0.27 0.04 -0.04 -0.04 1.41 1.65 2a7yA2 GLU 68 H -0.10 0.58 -0.32 -0.55 8.60 8.22 2a7yA2 GLU 68 HA 0.02 -0.08 0.46 -0.75 4.29 3.94 2a7yA2 GLU 68 HB2 -0.15 0.48 0.19 -0.04 2.09 2.57 2a7yA2 GLU 68 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 2a7yA2 GLU 68 HG2 0.11 -0.10 -0.08 -0.04 2.34 2.22 2a7yA2 GLU 68 HG3 -0.01 0.36 -0.02 -0.04 2.34 2.62 2a7yA2 LYS 69 H -0.04 0.45 -0.14 -0.55 8.42 8.14 2a7yA2 LYS 69 HA 0.06 0.02 0.27 -0.75 4.32 3.93 2a7yA2 LYS 69 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 2a7yA2 LYS 69 HB3 0.00 -0.11 0.24 -0.04 1.79 1.89 2a7yA2 LYS 69 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2a7yA2 LYS 69 HG3 0.04 0.02 -0.02 -0.04 1.46 1.45 2a7yA2 LYS 69 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.58 2a7yA2 LYS 69 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2a7yA2 LYS 69 HE2 0.03 0.07 -0.02 -0.04 2.99 3.02 2a7yA2 LYS 69 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2a7yA2 ARG 70 H 0.01 0.37 0.09 -0.55 8.46 8.38 2a7yA2 ARG 70 HA 0.04 0.06 0.30 -0.75 4.34 3.99 2a7yA2 ARG 70 HB2 0.01 0.01 0.14 -0.04 1.90 2.01 2a7yA2 ARG 70 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 2a7yA2 ARG 70 HG2 -0.00 0.00 -0.15 -0.04 1.67 1.48 2a7yA2 ARG 70 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2a7yA2 ARG 70 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.12 2a7yA2 ARG 70 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 2a7yA2 ALA 71 H 0.03 0.19 0.07 -0.55 8.40 8.14 2a7yA2 ALA 71 HA 0.03 0.03 0.38 -0.75 4.34 4.02 2a7yA2 ALA 71 HB3 0.05 -0.02 0.26 -0.04 1.41 1.66 2a7yA2 ALA 72 H 0.02 0.65 -0.04 -0.55 8.40 8.48 2a7yA2 ALA 72 HA -0.17 -0.13 0.58 -0.75 4.34 3.87 2a7yA2 ALA 72 HB3 -0.39 0.08 0.28 -0.04 1.41 1.33 2a7yA2 ALA 73 H 0.16 0.51 -0.24 -0.55 8.40 8.28 2a7yA2 ALA 73 HA 0.29 -0.00 0.34 -0.75 4.34 4.22 2a7yA2 ALA 73 HB3 0.13 0.05 0.13 -0.04 1.41 1.68 2a7yA2 ARG 74 H 0.11 0.34 -0.22 -0.55 8.46 8.14 2a7yA2 ARG 74 HA 0.09 0.02 0.61 -0.75 4.34 4.30 2a7yA2 ARG 74 HB2 0.05 0.22 0.22 -0.04 1.90 2.35 2a7yA2 ARG 74 HB3 0.04 -0.05 -0.01 -0.04 1.80 1.74 2a7yA2 ARG 74 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 2a7yA2 ARG 74 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 2a7yA2 ARG 74 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 2a7yA2 ARG 74 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.13 2a7yA2 ALA 75 H 0.12 0.47 -0.01 -0.55 8.40 8.44 2a7yA2 ALA 75 HA 0.14 0.03 0.35 -0.75 4.34 4.10 2a7yA2 ALA 75 HB3 0.07 -0.01 0.12 -0.04 1.41 1.54 2a7yA2 GLY 76 H 0.50 0.55 -0.35 -0.55 8.43 8.58 2a7yA2 GLY 76 HA2 0.26 0.14 0.87 -0.51 4.01 4.76 2a7yA2 GLY 76 HA3 0.22 0.00 0.33 -0.51 4.01 4.05 2a7yA2 HIS 77 H 0.26 0.60 -0.33 -0.55 8.41 8.39 2a7yA2 HIS 77 HA 0.05 0.09 0.49 -0.75 4.63 4.50 2a7yA2 HIS 77 HB2 0.07 0.15 0.26 -0.04 3.26 3.71 2a7yA2 HIS 77 HB3 0.06 -0.04 0.10 -0.04 3.20 3.29 2a7yA2 HIS 77 HD2 0.03 -0.02 -0.12 -0.04 6.97 6.81 2a7yA2 HIS 77 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 2a7yA2 ALA 78 H 0.14 0.15 -0.28 -0.55 8.40 7.86 2a7yA2 ALA 78 HA -0.01 0.21 0.82 -0.75 4.34 4.61 2a7yA2 ALA 78 HB3 0.08 -0.00 0.05 -0.04 1.41 1.50 2a7yA2 ALA 79 H 0.03 0.40 -0.54 -0.55 8.40 7.74 2a7yA2 ALA 79 HA 0.04 0.15 0.96 -0.75 4.34 4.74 2a7yA2 ALA 79 HB3 0.10 -0.00 0.07 -0.04 1.41 1.53 2a7yA2 THR 80 H -0.01 0.25 -0.05 -0.55 8.28 7.92 2a7yA2 THR 80 HA -0.08 0.19 0.49 -0.75 4.39 4.23 2a7yA2 THR 80 HB -0.06 -0.01 -0.03 -0.04 4.32 4.18 2a7yA2 THR 80 HG23 -0.09 -0.00 0.03 -0.04 1.22 1.12