============================================================================= 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 10.026 -3.007 5.210 -99.200 -91.000 TYR 8 0.840 -5.660 -8.467 -3.712 -99.200 -91.000 HIS 19 0.900 -4.523 6.961 -5.864 -99.200 -91.000 HIS 22 0.900 -6.119 -1.799 -7.130 -99.200 -91.000 TYR 37 0.840 6.352 -6.053 -6.278 -99.200 -91.000 TRP 41 1.040 -3.386 -11.208 -11.985 -99.200 -91.000 TRP6 41 1.020 -4.133 -9.957 -13.821 -99.200 -91.000 HIS 46 0.900 -5.516 -14.460 -16.678 -99.200 -91.000 TYR 51 0.840 8.335 -6.452 -15.193 -99.200 -91.000 HIS 64 0.900 -7.617 -1.796 -2.120 -99.200 -91.000 HIS 77 0.900 -5.372 -3.338 -22.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA21 MET 1 H -0.03 0.00 0.31 -0.55 8.47 8.20 2a7yA21 MET 1 HA -0.16 -0.10 0.19 -0.75 4.52 3.69 2a7yA21 MET 1 HB2 -0.05 -0.09 0.05 -0.04 2.15 2.03 2a7yA21 MET 1 HB3 -0.04 -0.01 0.06 -0.04 2.03 2.01 2a7yA21 MET 1 HG2 0.02 -0.03 -0.57 -0.04 2.63 2.00 2a7yA21 MET 1 HG3 -0.02 -0.04 -0.09 -0.04 2.56 2.36 2a7yA21 MET 1 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 2a7yA21 HIS 2 H -0.06 0.10 0.06 -0.55 8.41 7.96 2a7yA21 HIS 2 HA 0.02 0.24 0.80 -0.75 4.63 4.93 2a7yA21 HIS 2 HB2 0.00 -0.06 0.16 -0.04 3.26 3.33 2a7yA21 HIS 2 HB3 0.01 0.01 0.00 -0.04 3.20 3.18 2a7yA21 HIS 2 HD2 0.00 -0.03 0.02 -0.04 6.97 6.91 2a7yA21 HIS 2 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2a7yA21 ALA 3 H 0.12 0.31 0.14 -0.55 8.40 8.43 2a7yA21 ALA 3 HA 0.04 0.15 0.85 -0.75 4.34 4.62 2a7yA21 ALA 3 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 2a7yA21 LYS 4 H 0.02 0.14 0.10 -0.55 8.42 8.13 2a7yA21 LYS 4 HA 0.03 0.23 0.92 -0.75 4.32 4.74 2a7yA21 LYS 4 HB2 0.02 0.00 -0.03 -0.04 1.87 1.81 2a7yA21 LYS 4 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 2a7yA21 LYS 4 HG2 0.02 -0.05 -0.35 -0.04 1.46 1.04 2a7yA21 LYS 4 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 2a7yA21 LYS 4 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2a7yA21 LYS 4 HD3 0.01 0.20 0.02 -0.04 1.68 1.87 2a7yA21 LYS 4 HE2 -0.02 -0.00 -0.15 -0.04 2.99 2.78 2a7yA21 LYS 4 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2a7yA21 VAL 5 H 0.02 0.13 0.15 -0.55 8.24 7.99 2a7yA21 VAL 5 HA 0.03 0.25 0.70 -0.75 4.13 4.36 2a7yA21 VAL 5 HB 0.02 -0.02 0.03 -0.04 2.12 2.12 2a7yA21 VAL 5 HG13 0.02 -0.00 0.12 -0.04 0.97 1.07 2a7yA21 VAL 5 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 2a7yA21 GLY 6 H 0.03 0.65 0.41 -0.55 8.43 8.96 2a7yA21 GLY 6 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 2a7yA21 GLY 6 HA3 0.04 0.15 0.81 -0.51 4.01 4.50 2a7yA21 ASP 7 H 0.03 0.27 0.07 -0.55 8.40 8.22 2a7yA21 ASP 7 HA 0.07 0.13 0.92 -0.75 4.63 5.00 2a7yA21 ASP 7 HB2 0.01 0.24 0.11 -0.04 2.71 3.03 2a7yA21 ASP 7 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 2a7yA21 TYR 8 H 0.09 0.75 0.25 -0.55 8.29 8.83 2a7yA21 TYR 8 HA -0.09 0.09 0.91 -0.75 4.56 4.71 2a7yA21 TYR 8 HB2 -0.13 0.06 -0.32 -0.04 3.06 2.62 2a7yA21 TYR 8 HB3 -0.19 0.03 -0.23 -0.04 2.98 2.54 2a7yA21 TYR 8 HD2 -0.05 0.01 -0.34 -0.04 7.15 6.73 2a7yA21 TYR 8 HE2 0.01 -0.03 -0.17 -0.04 6.85 6.61 2a7yA21 LEU 9 H -0.24 0.70 0.36 -0.55 8.37 8.65 2a7yA21 LEU 9 HA -0.18 0.27 0.91 -0.75 4.35 4.60 2a7yA21 LEU 9 HB2 -0.31 -0.05 -0.09 -0.04 1.64 1.15 2a7yA21 LEU 9 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.30 2a7yA21 LEU 9 HG -0.30 0.08 -0.07 -0.04 1.64 1.30 2a7yA21 LEU 9 HD13 -0.61 -0.03 -0.18 -0.04 0.93 0.08 2a7yA21 LEU 9 HD23 -0.11 -0.00 -0.43 -0.04 0.89 0.30 2a7yA21 VAL 10 H -0.13 0.67 0.32 -0.55 8.24 8.55 2a7yA21 VAL 10 HA 0.10 0.42 0.77 -0.75 4.13 4.67 2a7yA21 VAL 10 HB -0.15 -0.10 -0.08 -0.04 2.12 1.75 2a7yA21 VAL 10 HG13 0.13 0.00 -0.37 -0.04 0.97 0.69 2a7yA21 VAL 10 HG23 -0.66 -0.03 -0.31 -0.04 0.95 -0.09 2a7yA21 VAL 11 H 0.17 0.87 0.22 -0.55 8.24 8.95 2a7yA21 VAL 11 HA 0.03 0.09 0.95 -0.75 4.13 4.45 2a7yA21 VAL 11 HB 0.06 0.07 0.12 -0.04 2.12 2.33 2a7yA21 VAL 11 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 2a7yA21 VAL 11 HG23 0.03 0.04 -0.10 -0.04 0.95 0.87 2a7yA21 LYS 12 H 0.04 0.62 0.23 -0.55 8.42 8.75 2a7yA21 LYS 12 HA 0.23 -0.01 0.56 -0.75 4.32 4.34 2a7yA21 LYS 12 HB2 -0.07 -0.09 0.07 -0.04 1.87 1.74 2a7yA21 LYS 12 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 2a7yA21 LYS 12 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 2a7yA21 LYS 12 HG3 -0.21 -0.07 0.00 -0.04 1.46 1.14 2a7yA21 LYS 12 HD2 -0.01 -0.10 -0.06 -0.04 1.69 1.48 2a7yA21 LYS 12 HD3 0.05 0.27 -0.24 -0.04 1.68 1.72 2a7yA21 LYS 12 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 2a7yA21 LYS 12 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.83 2a7yA21 GLY 13 H 0.07 0.27 0.03 -0.55 8.43 8.26 2a7yA21 GLY 13 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 2a7yA21 GLY 13 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2a7yA21 THR 14 H 0.03 0.07 0.14 -0.55 8.28 7.98 2a7yA21 THR 14 HA 0.04 0.25 0.70 -0.75 4.39 4.62 2a7yA21 THR 14 HB 0.02 -0.00 0.05 -0.04 4.32 4.35 2a7yA21 THR 14 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2a7yA21 THR 15 H 0.02 -0.07 0.12 -0.55 8.28 7.80 2a7yA21 THR 15 HA 0.01 0.28 0.83 -0.75 4.39 4.76 2a7yA21 THR 15 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 2a7yA21 THR 15 HG23 0.00 0.02 0.07 -0.04 1.22 1.28 2a7yA21 THR 16 H 0.01 -0.03 -0.03 -0.55 8.28 7.68 2a7yA21 THR 16 HA -0.02 0.15 0.39 -0.75 4.39 4.16 2a7yA21 THR 16 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 2a7yA21 THR 16 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 2a7yA21 GLU 17 H -0.03 0.04 -0.32 -0.55 8.60 7.75 2a7yA21 GLU 17 HA -0.12 0.05 0.24 -0.75 4.29 3.70 2a7yA21 GLU 17 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.96 2a7yA21 GLU 17 HB3 -0.04 0.02 -0.21 -0.04 1.99 1.71 2a7yA21 GLU 17 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 2a7yA21 GLU 17 HG3 -0.07 0.42 0.36 -0.04 2.34 3.01 2a7yA21 ARG 18 H -0.12 0.79 -0.35 -0.55 8.46 8.23 2a7yA21 ARG 18 HA -0.20 0.03 0.61 -0.75 4.34 4.03 2a7yA21 ARG 18 HB2 -0.08 0.08 0.13 -0.04 1.90 2.00 2a7yA21 ARG 18 HB3 -0.08 -0.06 -0.04 -0.04 1.80 1.59 2a7yA21 ARG 18 HG2 -0.08 0.01 0.02 -0.04 1.67 1.57 2a7yA21 ARG 18 HG3 -0.06 -0.01 0.02 -0.04 1.67 1.59 2a7yA21 ARG 18 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2a7yA21 ARG 18 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.01 2a7yA21 HIS 19 H -0.38 0.18 0.13 -0.55 8.41 7.80 2a7yA21 HIS 19 HA 0.05 0.35 0.73 -0.75 4.63 5.00 2a7yA21 HIS 19 HB2 0.09 -0.10 0.20 -0.04 3.26 3.42 2a7yA21 HIS 19 HB3 0.08 -0.06 0.03 -0.04 3.20 3.21 2a7yA21 HIS 19 HD2 0.03 -0.09 0.08 -0.04 6.97 6.95 2a7yA21 HIS 19 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2a7yA21 ASP 20 H 0.08 0.47 0.23 -0.55 8.40 8.63 2a7yA21 ASP 20 HA -0.24 0.13 0.62 -0.75 4.63 4.38 2a7yA21 ASP 20 HB2 -0.07 0.00 -0.28 -0.04 2.71 2.32 2a7yA21 ASP 20 HB3 -0.07 0.08 0.02 -0.04 2.70 2.69 2a7yA21 GLN 21 H -0.24 0.05 0.17 -0.55 8.47 7.90 2a7yA21 GLN 21 HA -0.16 0.46 0.56 -0.75 4.36 4.47 2a7yA21 GLN 21 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 2a7yA21 GLN 21 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.01 2a7yA21 GLN 21 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.33 2a7yA21 GLN 21 HG3 -0.03 -0.11 -0.18 -0.04 2.39 2.03 2a7yA21 GLN 21 HE21 0.03 0.06 0.05 -0.04 6.97 7.07 2a7yA21 GLN 21 HE22 0.00 -0.06 -0.03 -0.04 7.69 7.55 2a7yA21 HIS 22 H -0.20 0.12 -0.35 -0.55 8.41 7.44 2a7yA21 HIS 22 HA -0.11 0.64 1.00 -0.75 4.63 5.41 2a7yA21 HIS 22 HB2 0.01 -0.05 -0.19 -0.04 3.26 2.99 2a7yA21 HIS 22 HB3 0.17 -0.04 -0.16 -0.04 3.20 3.13 2a7yA21 HIS 22 HD2 0.10 -0.11 -0.25 -0.04 6.97 6.67 2a7yA21 HIS 22 HE1 0.09 0.19 -0.42 -0.04 7.75 7.57 2a7yA21 ALA 23 H -0.22 0.58 0.28 -0.55 8.40 8.49 2a7yA21 ALA 23 HA -0.54 -0.09 0.27 -0.75 4.34 3.23 2a7yA21 ALA 23 HB3 -0.78 0.06 -0.01 -0.04 1.41 0.64 2a7yA21 GLU 24 H -0.47 0.29 0.27 -0.55 8.60 8.15 2a7yA21 GLU 24 HA -0.64 0.15 0.79 -0.75 4.29 3.83 2a7yA21 GLU 24 HB2 -0.36 -0.10 -0.00 -0.04 2.09 1.58 2a7yA21 GLU 24 HB3 -0.13 0.14 0.14 -0.04 1.99 2.10 2a7yA21 GLU 24 HG2 -0.03 -0.00 -0.33 -0.04 2.34 1.94 2a7yA21 GLU 24 HG3 0.06 0.09 -0.25 -0.04 2.34 2.20 2a7yA21 ILE 25 H -0.11 0.86 0.38 -0.55 8.25 8.84 2a7yA21 ILE 25 HA -0.02 0.15 0.99 -0.75 4.18 4.54 2a7yA21 ILE 25 HB -0.00 0.02 0.05 -0.04 1.89 1.92 2a7yA21 ILE 25 HG12 -0.19 -0.03 -0.22 -0.04 1.49 1.01 2a7yA21 ILE 25 HG13 -0.12 0.21 -0.01 -0.04 1.21 1.25 2a7yA21 ILE 25 HG23 0.09 -0.00 -0.19 -0.04 0.93 0.78 2a7yA21 ILE 25 HD13 -0.21 0.01 -0.26 -0.04 0.88 0.38 2a7yA21 ILE 26 H 0.03 0.38 0.33 -0.55 8.25 8.43 2a7yA21 ILE 26 HA 0.03 0.06 0.98 -0.75 4.18 4.49 2a7yA21 ILE 26 HB 0.03 0.02 0.12 -0.04 1.89 2.02 2a7yA21 ILE 26 HG12 0.03 0.06 -0.35 -0.04 1.49 1.18 2a7yA21 ILE 26 HG13 0.03 0.01 -0.06 -0.04 1.21 1.15 2a7yA21 ILE 26 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 2a7yA21 ILE 26 HD13 0.04 0.05 -0.02 -0.04 0.88 0.91 2a7yA21 GLU 27 H 0.04 0.35 0.15 -0.55 8.60 8.60 2a7yA21 GLU 27 HA 0.03 0.16 0.79 -0.75 4.29 4.51 2a7yA21 GLU 27 HB2 0.02 -0.04 0.21 -0.04 2.09 2.25 2a7yA21 GLU 27 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2a7yA21 GLU 27 HG2 0.02 0.13 -0.04 -0.04 2.34 2.41 2a7yA21 GLU 27 HG3 0.02 -0.09 -0.32 -0.04 2.34 1.91 2a7yA21 VAL 28 H 0.03 0.24 -0.07 -0.55 8.24 7.90 2a7yA21 VAL 28 HA 0.09 0.15 0.88 -0.75 4.13 4.50 2a7yA21 VAL 28 HB 0.05 0.01 0.08 -0.04 2.12 2.22 2a7yA21 VAL 28 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 2a7yA21 VAL 28 HG23 0.08 0.00 -0.44 -0.04 0.95 0.55 2a7yA21 ARG 29 H -0.03 0.28 0.00 -0.55 8.46 8.16 2a7yA21 ARG 29 HA -0.01 0.20 0.87 -0.75 4.34 4.64 2a7yA21 ARG 29 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.78 2a7yA21 ARG 29 HB3 -0.04 0.08 0.17 -0.04 1.80 1.97 2a7yA21 ARG 29 HG2 -0.02 -0.00 0.11 -0.04 1.67 1.71 2a7yA21 ARG 29 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 2a7yA21 ARG 29 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2a7yA21 ARG 29 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2a7yA21 SER 30 H 0.00 0.32 -0.50 -0.55 8.46 7.74 2a7yA21 SER 30 HA -0.02 0.09 0.63 -0.75 4.49 4.43 2a7yA21 SER 30 HB2 -0.14 0.35 -0.05 -0.04 3.95 4.07 2a7yA21 SER 30 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 2a7yA21 ALA 31 H 0.01 0.16 0.14 -0.55 8.40 8.17 2a7yA21 ALA 31 HA 0.04 0.22 0.75 -0.75 4.34 4.60 2a7yA21 ALA 31 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2a7yA21 ASP 32 H 0.04 -0.05 0.04 -0.55 8.40 7.89 2a7yA21 ASP 32 HA 0.11 0.17 0.64 -0.75 4.63 4.80 2a7yA21 ASP 32 HB2 0.04 -0.02 0.04 -0.04 2.71 2.72 2a7yA21 ASP 32 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 2a7yA21 GLY 33 H 0.05 -0.19 -0.24 -0.55 8.43 7.50 2a7yA21 GLY 33 HA2 0.15 -0.01 0.22 -0.51 4.01 3.86 2a7yA21 GLY 33 HA3 0.09 0.35 0.77 -0.51 4.01 4.72 2a7yA21 SER 34 H -0.06 0.11 0.11 -0.55 8.46 8.07 2a7yA21 SER 34 HA 0.05 0.16 0.66 -0.75 4.49 4.60 2a7yA21 SER 34 HB2 -0.04 -0.08 -0.01 -0.04 3.95 3.78 2a7yA21 SER 34 HB3 -0.02 0.10 0.07 -0.04 3.93 4.04 2a7yA21 PRO 35 HA -0.62 0.01 0.21 -0.51 4.44 3.53 2a7yA21 PRO 35 HB2 0.14 0.07 -0.00 -0.04 2.28 2.44 2a7yA21 PRO 35 HB3 0.08 0.01 0.19 -0.04 2.02 2.26 2a7yA21 PRO 35 HG2 0.16 0.07 0.09 -0.04 2.03 2.30 2a7yA21 PRO 35 HG3 0.28 -0.01 0.04 -0.04 2.03 2.31 2a7yA21 PRO 35 HD2 0.04 0.12 0.19 -0.04 3.68 3.99 2a7yA21 PRO 35 HD3 0.11 0.14 0.19 -0.04 3.65 4.05 2a7yA21 PRO 36 HA -0.26 0.08 0.40 -0.51 4.44 4.15 2a7yA21 PRO 36 HB2 -0.20 0.01 -0.11 -0.04 2.28 1.93 2a7yA21 PRO 36 HB3 -0.67 0.07 0.01 -0.04 2.02 1.38 2a7yA21 PRO 36 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2a7yA21 PRO 36 HG3 0.19 0.03 0.03 -0.04 2.03 2.24 2a7yA21 PRO 36 HD2 -0.08 0.05 0.19 -0.04 3.68 3.80 2a7yA21 PRO 36 HD3 0.01 0.15 0.48 -0.04 3.65 4.25 2a7yA21 TYR 37 H -0.08 0.50 0.24 -0.55 8.29 8.40 2a7yA21 TYR 37 HA -0.05 0.21 1.00 -0.75 4.56 4.97 2a7yA21 TYR 37 HB2 -0.06 0.00 0.01 -0.04 3.06 2.97 2a7yA21 TYR 37 HB3 -0.04 -0.01 -0.12 -0.04 2.98 2.77 2a7yA21 TYR 37 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 2a7yA21 TYR 37 HE2 0.00 -0.00 -0.20 -0.04 6.85 6.61 2a7yA21 VAL 38 H 0.09 0.45 0.25 -0.55 8.24 8.48 2a7yA21 VAL 38 HA 0.03 0.21 1.16 -0.75 4.13 4.79 2a7yA21 VAL 38 HB 0.03 -0.05 0.35 -0.04 2.12 2.42 2a7yA21 VAL 38 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 2a7yA21 VAL 38 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 2a7yA21 VAL 39 H 0.10 0.63 0.26 -0.55 8.24 8.68 2a7yA21 VAL 39 HA 0.06 0.12 0.97 -0.75 4.13 4.52 2a7yA21 VAL 39 HB 0.18 -0.05 -0.05 -0.04 2.12 2.16 2a7yA21 VAL 39 HG13 -0.03 0.04 -0.40 -0.04 0.97 0.55 2a7yA21 VAL 39 HG23 -0.00 -0.01 -0.38 -0.04 0.95 0.51 2a7yA21 ARG 40 H 0.08 0.39 0.37 -0.55 8.46 8.74 2a7yA21 ARG 40 HA 0.21 0.14 1.02 -0.75 4.34 4.97 2a7yA21 ARG 40 HB2 0.07 -0.00 0.04 -0.04 1.90 1.97 2a7yA21 ARG 40 HB3 0.07 -0.06 0.10 -0.04 1.80 1.86 2a7yA21 ARG 40 HG2 0.11 -0.03 -0.30 -0.04 1.67 1.41 2a7yA21 ARG 40 HG3 0.07 0.11 0.04 -0.04 1.67 1.85 2a7yA21 ARG 40 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 2a7yA21 ARG 40 HD3 0.05 -0.06 -0.07 -0.04 3.22 3.10 2a7yA21 TRP 41 H 0.37 0.85 0.28 -0.55 7.97 8.93 2a7yA21 TRP 41 HA -0.06 -0.02 0.80 -0.75 4.62 4.58 2a7yA21 TRP 41 HB2 0.05 -0.24 0.23 -0.04 3.23 3.22 2a7yA21 TRP 41 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 2a7yA21 TRP 41 HD1 -0.01 -0.19 -0.59 -0.04 7.22 6.39 2a7yA21 TRP 41 HE1 0.01 0.03 -0.18 -0.04 10.20 10.01 2a7yA21 TRP 41 HE3 -0.04 -0.07 -0.09 -0.04 7.59 7.35 2a7yA21 TRP 41 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.33 2a7yA21 TRP 41 HZ3 -0.00 0.09 -0.29 -0.04 7.13 6.88 2a7yA21 TRP 41 HH2 0.06 0.06 0.03 -0.04 7.19 7.30 2a7yA21 LEU 42 H 0.13 0.12 0.22 -0.55 8.37 8.29 2a7yA21 LEU 42 HA 0.12 0.18 0.20 -0.75 4.35 4.09 2a7yA21 LEU 42 HB2 0.21 -0.05 0.10 -0.04 1.64 1.85 2a7yA21 LEU 42 HB3 0.13 0.08 0.00 -0.04 1.64 1.81 2a7yA21 LEU 42 HG 0.11 -0.06 0.11 -0.04 1.64 1.76 2a7yA21 LEU 42 HD13 0.27 0.01 -0.05 -0.04 0.93 1.12 2a7yA21 LEU 42 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 2a7yA21 VAL 43 H 0.16 0.00 0.05 -0.55 8.24 7.90 2a7yA21 VAL 43 HA 0.08 0.25 0.65 -0.75 4.13 4.36 2a7yA21 VAL 43 HB 0.07 0.07 0.02 -0.04 2.12 2.24 2a7yA21 VAL 43 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.92 2a7yA21 VAL 43 HG23 0.13 0.02 0.00 -0.04 0.95 1.06 2a7yA21 ASN 44 H 0.19 -0.17 -0.32 -0.55 8.53 7.68 2a7yA21 ASN 44 HA 0.08 0.21 0.67 -0.75 4.76 4.97 2a7yA21 ASN 44 HB2 0.53 -0.18 -0.01 -0.04 2.88 3.19 2a7yA21 ASN 44 HB3 0.23 0.09 -0.09 -0.04 2.79 2.98 2a7yA21 ASN 44 HD21 0.15 -0.26 -0.18 -0.04 7.03 6.70 2a7yA21 ASN 44 HD22 0.06 0.34 -0.48 -0.04 7.74 7.62 2a7yA21 GLY 45 H 0.17 0.15 -0.25 -0.55 8.43 7.96 2a7yA21 GLY 45 HA2 0.08 0.07 0.27 -0.51 4.01 3.93 2a7yA21 GLY 45 HA3 0.05 0.14 0.54 -0.51 4.01 4.24 2a7yA21 HIS 46 H 0.15 0.05 0.15 -0.55 8.41 8.22 2a7yA21 HIS 46 HA -0.22 0.28 0.91 -0.75 4.63 4.85 2a7yA21 HIS 46 HB2 -0.86 -0.09 -0.06 -0.04 3.26 2.20 2a7yA21 HIS 46 HB3 -1.06 0.01 -0.04 -0.04 3.20 2.06 2a7yA21 HIS 46 HD2 -0.15 0.32 -0.13 -0.04 6.97 6.96 2a7yA21 HIS 46 HE1 -0.18 0.02 -0.03 -0.04 7.75 7.51 2a7yA21 GLU 47 H -0.33 0.28 0.11 -0.55 8.60 8.12 2a7yA21 GLU 47 HA -0.04 0.06 0.89 -0.75 4.29 4.44 2a7yA21 GLU 47 HB2 -0.05 0.01 -0.18 -0.04 2.09 1.83 2a7yA21 GLU 47 HB3 -0.08 0.02 0.09 -0.04 1.99 1.98 2a7yA21 GLU 47 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.20 2a7yA21 GLU 47 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 2a7yA21 THR 48 H 0.04 0.71 0.30 -0.55 8.28 8.78 2a7yA21 THR 48 HA -0.07 0.19 0.89 -0.75 4.39 4.65 2a7yA21 THR 48 HB 0.10 0.01 -0.05 -0.04 4.32 4.34 2a7yA21 THR 48 HG23 -0.43 -0.01 -0.24 -0.04 1.22 0.49 2a7yA21 THR 49 H 0.02 0.22 0.11 -0.55 8.28 8.07 2a7yA21 THR 49 HA 0.01 0.21 1.00 -0.75 4.39 4.86 2a7yA21 THR 49 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 2a7yA21 THR 49 HG23 -0.13 0.01 -0.12 -0.04 1.22 0.94 2a7yA21 VAL 50 H 0.02 0.29 0.12 -0.55 8.24 8.13 2a7yA21 VAL 50 HA 0.08 0.17 0.49 -0.75 4.13 4.11 2a7yA21 VAL 50 HB 0.12 0.08 -0.14 -0.04 2.12 2.14 2a7yA21 VAL 50 HG13 0.30 0.00 -0.21 -0.04 0.97 1.02 2a7yA21 VAL 50 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.75 2a7yA21 TYR 51 H 0.22 0.27 0.10 -0.55 8.29 8.33 2a7yA21 TYR 51 HA 0.12 0.11 0.80 -0.75 4.56 4.84 2a7yA21 TYR 51 HB2 0.06 0.07 0.20 -0.04 3.06 3.35 2a7yA21 TYR 51 HB3 0.06 -0.01 0.06 -0.04 2.98 3.05 2a7yA21 TYR 51 HD2 0.05 0.00 0.02 -0.04 7.15 7.18 2a7yA21 TYR 51 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2a7yA21 PRO 52 HA 0.07 0.09 0.27 -0.51 4.44 4.36 2a7yA21 PRO 52 HB2 0.04 0.03 -0.19 -0.04 2.28 2.11 2a7yA21 PRO 52 HB3 -0.00 0.04 -0.11 -0.04 2.02 1.91 2a7yA21 PRO 52 HG2 0.15 0.01 -0.02 -0.04 2.03 2.12 2a7yA21 PRO 52 HG3 0.04 0.05 -0.09 -0.04 2.03 1.99 2a7yA21 PRO 52 HD2 0.23 0.11 0.14 -0.04 3.68 4.11 2a7yA21 PRO 52 HD3 0.15 0.12 -0.17 -0.04 3.65 3.72 2a7yA21 GLY 53 H 0.13 0.15 -0.12 -0.55 8.43 8.04 2a7yA21 GLY 53 HA2 0.08 0.06 0.27 -0.51 4.01 3.91 2a7yA21 GLY 53 HA3 0.06 0.14 0.76 -0.51 4.01 4.46 2a7yA21 SER 54 H 0.05 0.22 0.09 -0.55 8.46 8.27 2a7yA21 SER 54 HA 0.05 0.23 0.90 -0.75 4.49 4.92 2a7yA21 SER 54 HB2 0.03 -0.10 0.03 -0.04 3.95 3.87 2a7yA21 SER 54 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2a7yA21 ASP 55 H 0.03 0.21 0.11 -0.55 8.40 8.20 2a7yA21 ASP 55 HA 0.01 0.12 0.30 -0.75 4.63 4.31 2a7yA21 ASP 55 HB2 0.04 -0.03 -0.19 -0.04 2.71 2.49 2a7yA21 ASP 55 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 2a7yA21 ALA 56 H 0.02 0.10 -0.03 -0.55 8.40 7.95 2a7yA21 ALA 56 HA -0.02 0.30 0.91 -0.75 4.34 4.78 2a7yA21 ALA 56 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 2a7yA21 VAL 57 H -0.06 0.50 0.29 -0.55 8.24 8.43 2a7yA21 VAL 57 HA -0.06 0.16 0.73 -0.75 4.13 4.21 2a7yA21 VAL 57 HB -0.11 -0.03 -0.07 -0.04 2.12 1.86 2a7yA21 VAL 57 HG13 -0.10 0.02 -0.04 -0.04 0.97 0.81 2a7yA21 VAL 57 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 2a7yA21 VAL 58 H -0.09 0.17 0.12 -0.55 8.24 7.89 2a7yA21 VAL 58 HA -0.11 0.49 1.15 -0.75 4.13 4.90 2a7yA21 VAL 58 HB -0.06 0.02 -0.13 -0.04 2.12 1.90 2a7yA21 VAL 58 HG13 -0.03 0.02 0.06 -0.04 0.97 0.98 2a7yA21 VAL 58 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.81 2a7yA21 VAL 59 H -0.14 0.46 0.17 -0.55 8.24 8.18 2a7yA21 VAL 59 HA -0.17 0.20 0.86 -0.75 4.13 4.26 2a7yA21 VAL 59 HB -0.51 -0.10 0.13 -0.04 2.12 1.60 2a7yA21 VAL 59 HG13 -0.72 0.01 -0.16 -0.04 0.97 0.05 2a7yA21 VAL 59 HG23 -0.52 0.02 -0.20 -0.04 0.95 0.21 2a7yA21 THR 60 H -0.14 0.11 0.14 -0.55 8.28 7.85 2a7yA21 THR 60 HA -0.05 0.24 0.78 -0.75 4.39 4.60 2a7yA21 THR 60 HB -0.07 -0.15 0.10 -0.04 4.32 4.17 2a7yA21 THR 60 HG23 -0.03 0.05 0.05 -0.04 1.22 1.25 2a7yA21 ALA 61 H -0.08 0.21 0.17 -0.55 8.40 8.15 2a7yA21 ALA 61 HA -0.64 0.12 0.15 -0.75 4.34 3.22 2a7yA21 ALA 61 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 2a7yA21 THR 62 H -0.12 0.14 0.08 -0.55 8.28 7.83 2a7yA21 THR 62 HA -0.11 0.10 0.18 -0.75 4.39 3.80 2a7yA21 THR 62 HB -0.04 0.08 -0.00 -0.04 4.32 4.32 2a7yA21 THR 62 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 2a7yA21 GLU 63 H -0.11 -0.02 -0.29 -0.55 8.60 7.64 2a7yA21 GLU 63 HA -0.05 0.13 0.42 -0.75 4.29 4.03 2a7yA21 GLU 63 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.07 2a7yA21 GLU 63 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 2a7yA21 GLU 63 HG2 0.06 0.05 -0.25 -0.04 2.34 2.16 2a7yA21 GLU 63 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 2a7yA21 HIS 64 H -0.10 0.26 -0.27 -0.55 8.41 7.76 2a7yA21 HIS 64 HA -0.08 0.14 0.53 -0.75 4.63 4.47 2a7yA21 HIS 64 HB2 -0.34 0.18 -0.03 -0.04 3.26 3.04 2a7yA21 HIS 64 HB3 -0.12 -0.02 -0.11 -0.04 3.20 2.91 2a7yA21 HIS 64 HD2 -0.13 -0.13 -0.14 -0.04 6.97 6.53 2a7yA21 HIS 64 HE1 -0.10 0.07 -0.08 -0.04 7.75 7.60 2a7yA21 ALA 65 H -0.23 0.21 -0.44 -0.55 8.40 7.39 2a7yA21 ALA 65 HA 0.12 -0.03 0.25 -0.75 4.34 3.92 2a7yA21 ALA 65 HB3 -0.03 0.06 0.02 -0.04 1.41 1.43 2a7yA21 GLU 66 H -0.02 0.31 -0.34 -0.55 8.60 8.00 2a7yA21 GLU 66 HA 0.02 0.08 0.51 -0.75 4.29 4.15 2a7yA21 GLU 66 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 2a7yA21 GLU 66 HB3 -0.01 0.03 0.07 -0.04 1.99 2.05 2a7yA21 GLU 66 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 2a7yA21 GLU 66 HG3 -0.03 0.07 0.06 -0.04 2.34 2.41 2a7yA21 ALA 67 H 0.01 0.22 -0.14 -0.55 8.40 7.94 2a7yA21 ALA 67 HA 0.01 0.02 0.53 -0.75 4.34 4.14 2a7yA21 ALA 67 HB3 0.15 0.05 0.09 -0.04 1.41 1.65 2a7yA21 GLU 68 H 0.13 0.23 -0.67 -0.55 8.60 7.74 2a7yA21 GLU 68 HA 0.08 0.07 0.54 -0.75 4.29 4.23 2a7yA21 GLU 68 HB2 0.47 -0.04 -0.11 -0.04 2.09 2.37 2a7yA21 GLU 68 HB3 0.17 0.21 0.10 -0.04 1.99 2.43 2a7yA21 GLU 68 HG2 -0.10 0.06 -0.08 -0.04 2.34 2.17 2a7yA21 GLU 68 HG3 -0.16 0.06 -0.20 -0.04 2.34 2.00 2a7yA21 LYS 69 H 0.05 0.42 -0.12 -0.55 8.42 8.22 2a7yA21 LYS 69 HA 0.05 0.02 0.40 -0.75 4.32 4.03 2a7yA21 LYS 69 HB2 0.02 0.19 0.27 -0.04 1.87 2.31 2a7yA21 LYS 69 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 2a7yA21 LYS 69 HG2 0.05 -0.00 0.13 -0.04 1.46 1.60 2a7yA21 LYS 69 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 2a7yA21 LYS 69 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2a7yA21 LYS 69 HD3 0.06 -0.08 -0.18 -0.04 1.68 1.44 2a7yA21 LYS 69 HE2 0.05 -0.11 -0.01 -0.04 2.99 2.87 2a7yA21 LYS 69 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2a7yA21 ARG 70 H -0.01 0.39 -0.07 -0.55 8.46 8.21 2a7yA21 ARG 70 HA -0.02 0.08 0.31 -0.75 4.34 3.95 2a7yA21 ARG 70 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 2a7yA21 ARG 70 HB3 -0.06 -0.01 0.20 -0.04 1.80 1.89 2a7yA21 ARG 70 HG2 -0.07 0.00 -0.02 -0.04 1.67 1.55 2a7yA21 ARG 70 HG3 -0.07 -0.02 -0.24 -0.04 1.67 1.29 2a7yA21 ARG 70 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2a7yA21 ARG 70 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 2a7yA21 ALA 71 H -0.13 0.62 -0.09 -0.55 8.40 8.26 2a7yA21 ALA 71 HA -0.18 0.04 0.26 -0.75 4.34 3.71 2a7yA21 ALA 71 HB3 -0.54 0.00 0.14 -0.04 1.41 0.97 2a7yA21 ALA 72 H -0.16 0.56 -0.26 -0.55 8.40 7.99 2a7yA21 ALA 72 HA -0.54 -0.02 0.91 -0.75 4.34 3.94 2a7yA21 ALA 72 HB3 -0.95 0.10 0.17 -0.04 1.41 0.68 2a7yA21 ALA 73 H -0.01 0.46 -0.09 -0.55 8.40 8.21 2a7yA21 ALA 73 HA 0.21 0.05 0.44 -0.75 4.34 4.28 2a7yA21 ALA 73 HB3 0.07 0.06 0.14 -0.04 1.41 1.64 2a7yA21 ARG 74 H -0.02 0.21 -0.33 -0.55 8.46 7.77 2a7yA21 ARG 74 HA 0.04 0.11 0.55 -0.75 4.34 4.28 2a7yA21 ARG 74 HB2 -0.05 0.02 0.07 -0.04 1.90 1.90 2a7yA21 ARG 74 HB3 -0.07 -0.02 0.18 -0.04 1.80 1.85 2a7yA21 ARG 74 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.51 2a7yA21 ARG 74 HG3 -0.03 0.05 -0.13 -0.04 1.67 1.52 2a7yA21 ARG 74 HD2 -0.08 0.05 0.04 -0.04 3.22 3.19 2a7yA21 ARG 74 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 2a7yA21 ALA 75 H -0.08 0.50 0.03 -0.55 8.40 8.31 2a7yA21 ALA 75 HA 0.02 0.03 0.37 -0.75 4.34 4.01 2a7yA21 ALA 75 HB3 -0.17 -0.05 0.13 -0.04 1.41 1.28 2a7yA21 GLY 76 H 0.23 0.60 -0.18 -0.55 8.43 8.53 2a7yA21 GLY 76 HA2 0.31 0.18 0.66 -0.51 4.01 4.66 2a7yA21 GLY 76 HA3 0.75 -0.07 0.28 -0.51 4.01 4.46 2a7yA21 HIS 77 H 0.25 0.48 -0.62 -0.55 8.41 7.97 2a7yA21 HIS 77 HA 0.10 0.10 0.72 -0.75 4.63 4.80 2a7yA21 HIS 77 HB2 0.07 0.20 0.19 -0.04 3.26 3.67 2a7yA21 HIS 77 HB3 0.06 -0.02 0.07 -0.04 3.20 3.26 2a7yA21 HIS 77 HD2 0.04 0.06 0.06 -0.04 6.97 7.10 2a7yA21 HIS 77 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69 2a7yA21 ALA 78 H 0.18 0.33 0.03 -0.55 8.40 8.40 2a7yA21 ALA 78 HA 0.06 0.05 0.36 -0.75 4.34 4.06 2a7yA21 ALA 78 HB3 0.11 0.02 -0.05 -0.04 1.41 1.45 2a7yA21 ALA 79 H 0.06 -0.01 0.12 -0.55 8.40 8.03 2a7yA21 ALA 79 HA 0.13 0.25 0.88 -0.75 4.34 4.85 2a7yA21 ALA 79 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 2a7yA21 THR 80 H 0.04 0.07 0.11 -0.55 8.28 7.94 2a7yA21 THR 80 HA 0.01 0.21 0.45 -0.75 4.39 4.31 2a7yA21 THR 80 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 2a7yA21 THR 80 HG23 -0.01 0.01 0.05 -0.04 1.22 1.22