============================================================================= 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 9.967 -2.638 2.935 -99.200 -91.000 TYR 8 0.840 -5.283 -9.975 -1.918 -99.200 -91.000 HIS 19 0.900 -7.208 4.659 -4.332 -99.200 -91.000 HIS 22 0.900 -5.921 -5.602 -5.473 -99.200 -91.000 TYR 37 0.840 6.518 -6.588 -6.287 -99.200 -91.000 TRP 41 1.040 -4.035 -9.461 -11.717 -99.200 -91.000 TRP6 41 1.020 -2.610 -9.392 -13.578 -99.200 -91.000 HIS 46 0.900 -3.483 -16.041 -16.428 -99.200 -91.000 TYR 51 0.840 8.372 -6.313 -14.888 -99.200 -91.000 HIS 64 0.900 -8.881 -10.334 -3.669 -99.200 -91.000 HIS 77 0.900 -6.259 -9.539 -17.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA19 MET 1 H 0.05 0.00 0.11 -0.55 8.47 8.08 2a7yA19 MET 1 HA 0.09 -0.10 0.20 -0.75 4.52 3.95 2a7yA19 MET 1 HB2 0.05 -0.09 0.06 -0.04 2.15 2.13 2a7yA19 MET 1 HB3 0.05 0.31 0.03 -0.04 2.03 2.37 2a7yA19 MET 1 HG2 0.04 0.01 -0.09 -0.04 2.63 2.55 2a7yA19 MET 1 HG3 0.05 -0.09 -0.13 -0.04 2.56 2.35 2a7yA19 MET 1 HE3 -0.08 -0.04 -0.27 -0.04 2.10 1.67 2a7yA19 HIS 2 H 0.12 0.16 0.09 -0.55 8.41 8.23 2a7yA19 HIS 2 HA 0.04 0.62 1.05 -0.75 4.63 5.58 2a7yA19 HIS 2 HB2 0.01 -0.11 -0.00 -0.04 3.26 3.11 2a7yA19 HIS 2 HB3 0.01 -0.04 -0.05 -0.04 3.20 3.08 2a7yA19 HIS 2 HD2 0.01 -0.09 -0.30 -0.04 6.97 6.54 2a7yA19 HIS 2 HE1 0.00 -0.04 0.10 -0.04 7.75 7.77 2a7yA19 ALA 3 H 0.04 0.40 0.12 -0.55 8.40 8.41 2a7yA19 ALA 3 HA -0.02 0.14 0.80 -0.75 4.34 4.50 2a7yA19 ALA 3 HB3 0.03 0.00 -0.19 -0.04 1.41 1.21 2a7yA19 LYS 4 H -0.05 0.21 0.10 -0.55 8.42 8.12 2a7yA19 LYS 4 HA -0.01 0.17 0.82 -0.75 4.32 4.54 2a7yA19 LYS 4 HB2 -0.02 -0.04 -0.07 -0.04 1.87 1.70 2a7yA19 LYS 4 HB3 -0.01 0.07 -0.00 -0.04 1.79 1.80 2a7yA19 LYS 4 HG2 0.02 -0.11 -0.52 -0.04 1.46 0.81 2a7yA19 LYS 4 HG3 0.01 0.00 -0.15 -0.04 1.46 1.28 2a7yA19 LYS 4 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2a7yA19 LYS 4 HD3 0.03 0.19 -0.12 -0.04 1.68 1.74 2a7yA19 LYS 4 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2a7yA19 LYS 4 HE3 0.10 0.00 -0.18 -0.04 2.99 2.87 2a7yA19 VAL 5 H -0.04 0.14 0.10 -0.55 8.24 7.89 2a7yA19 VAL 5 HA -0.11 0.40 0.75 -0.75 4.13 4.42 2a7yA19 VAL 5 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 2a7yA19 VAL 5 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 2a7yA19 VAL 5 HG23 -0.05 -0.03 -0.36 -0.04 0.95 0.48 2a7yA19 GLY 6 H -0.18 0.57 0.34 -0.55 8.43 8.61 2a7yA19 GLY 6 HA2 -0.20 -0.04 0.31 -0.51 4.01 3.57 2a7yA19 GLY 6 HA3 -0.10 0.15 0.81 -0.51 4.01 4.36 2a7yA19 ASP 7 H -0.24 0.19 0.18 -0.55 8.40 7.99 2a7yA19 ASP 7 HA -0.01 0.16 0.86 -0.75 4.63 4.88 2a7yA19 ASP 7 HB2 -0.08 0.55 0.04 -0.04 2.71 3.17 2a7yA19 ASP 7 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.61 2a7yA19 TYR 8 H 0.07 0.45 0.39 -0.55 8.29 8.65 2a7yA19 TYR 8 HA -0.17 0.18 0.78 -0.75 4.56 4.60 2a7yA19 TYR 8 HB2 0.03 0.09 -0.11 -0.04 3.06 3.02 2a7yA19 TYR 8 HB3 -0.08 0.02 -0.13 -0.04 2.98 2.74 2a7yA19 TYR 8 HD2 0.16 0.06 -0.18 -0.04 7.15 7.14 2a7yA19 TYR 8 HE2 -0.27 -0.04 -0.12 -0.04 6.85 6.38 2a7yA19 LEU 9 H -0.40 0.51 0.39 -0.55 8.37 8.32 2a7yA19 LEU 9 HA -0.14 0.34 0.93 -0.75 4.35 4.72 2a7yA19 LEU 9 HB2 -0.24 -0.01 -0.16 -0.04 1.64 1.18 2a7yA19 LEU 9 HB3 -0.23 -0.12 0.06 -0.04 1.64 1.31 2a7yA19 LEU 9 HG -0.14 0.15 -0.03 -0.04 1.64 1.58 2a7yA19 LEU 9 HD13 -0.43 -0.03 -0.18 -0.04 0.93 0.26 2a7yA19 LEU 9 HD23 -0.06 0.01 -0.45 -0.04 0.89 0.35 2a7yA19 VAL 10 H -0.06 0.44 0.28 -0.55 8.24 8.36 2a7yA19 VAL 10 HA 0.07 0.52 0.80 -0.75 4.13 4.76 2a7yA19 VAL 10 HB 0.04 -0.06 -0.12 -0.04 2.12 1.94 2a7yA19 VAL 10 HG13 0.17 0.00 -0.32 -0.04 0.97 0.79 2a7yA19 VAL 10 HG23 0.12 -0.01 -0.38 -0.04 0.95 0.64 2a7yA19 VAL 11 H 0.09 0.90 0.32 -0.55 8.24 9.00 2a7yA19 VAL 11 HA 0.07 0.39 0.64 -0.75 4.13 4.47 2a7yA19 VAL 11 HB 0.06 0.45 -0.21 -0.04 2.12 2.38 2a7yA19 VAL 11 HG13 0.05 -0.04 -0.40 -0.04 0.97 0.54 2a7yA19 VAL 11 HG23 0.07 -0.10 -0.14 -0.04 0.95 0.74 2a7yA19 LYS 12 H 0.08 0.35 0.18 -0.55 8.42 8.47 2a7yA19 LYS 12 HA 0.04 0.03 0.63 -0.75 4.32 4.27 2a7yA19 LYS 12 HB2 0.06 0.04 0.10 -0.04 1.87 2.03 2a7yA19 LYS 12 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 2a7yA19 LYS 12 HG2 0.01 -0.22 -0.34 -0.04 1.46 0.87 2a7yA19 LYS 12 HG3 -0.01 0.15 -0.25 -0.04 1.46 1.31 2a7yA19 LYS 12 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.58 2a7yA19 LYS 12 HD3 0.01 -0.03 -0.23 -0.04 1.68 1.39 2a7yA19 LYS 12 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 2a7yA19 LYS 12 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.82 2a7yA19 GLY 13 H 0.02 0.26 0.30 -0.55 8.43 8.46 2a7yA19 GLY 13 HA2 0.03 0.10 0.40 -0.51 4.01 4.03 2a7yA19 GLY 13 HA3 0.02 0.03 0.42 -0.51 4.01 3.96 2a7yA19 THR 14 H 0.02 0.59 -0.11 -0.55 8.28 8.22 2a7yA19 THR 14 HA 0.01 0.01 0.25 -0.75 4.39 3.91 2a7yA19 THR 14 HB 0.00 0.16 0.10 -0.04 4.32 4.55 2a7yA19 THR 14 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 2a7yA19 THR 15 H -0.01 0.09 -0.71 -0.55 8.28 7.09 2a7yA19 THR 15 HA -0.02 0.10 0.44 -0.75 4.39 4.16 2a7yA19 THR 15 HB -0.02 0.22 -0.13 -0.04 4.32 4.35 2a7yA19 THR 15 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 2a7yA19 THR 16 H -0.04 0.23 -0.02 -0.55 8.28 7.90 2a7yA19 THR 16 HA -0.12 0.19 0.68 -0.75 4.39 4.38 2a7yA19 THR 16 HB -0.02 -0.00 -0.02 -0.04 4.32 4.23 2a7yA19 THR 16 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 2a7yA19 GLU 17 H -0.10 0.13 -0.70 -0.55 8.60 7.38 2a7yA19 GLU 17 HA -0.09 0.25 0.88 -0.75 4.29 4.58 2a7yA19 GLU 17 HB2 -0.04 0.00 -0.07 -0.04 2.09 1.94 2a7yA19 GLU 17 HB3 -0.05 -0.11 0.09 -0.04 1.99 1.88 2a7yA19 GLU 17 HG2 -0.03 0.03 0.01 -0.04 2.34 2.32 2a7yA19 GLU 17 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.26 2a7yA19 ARG 18 H -0.07 0.10 0.00 -0.55 8.46 7.94 2a7yA19 ARG 18 HA -0.04 0.15 0.73 -0.75 4.34 4.43 2a7yA19 ARG 18 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.88 2a7yA19 ARG 18 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.78 2a7yA19 ARG 18 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2a7yA19 ARG 18 HG3 0.01 0.08 -0.08 -0.04 1.67 1.63 2a7yA19 ARG 18 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 2a7yA19 ARG 18 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2a7yA19 HIS 19 H -0.03 0.22 0.07 -0.55 8.41 8.13 2a7yA19 HIS 19 HA 0.03 0.03 0.56 -0.75 4.63 4.51 2a7yA19 HIS 19 HB2 0.04 -0.04 0.12 -0.04 3.26 3.34 2a7yA19 HIS 19 HB3 0.05 0.03 -0.08 -0.04 3.20 3.16 2a7yA19 HIS 19 HD2 0.03 0.01 -0.10 -0.04 6.97 6.87 2a7yA19 HIS 19 HE1 0.01 0.01 -0.04 -0.04 7.75 7.70 2a7yA19 ASP 20 H 0.10 0.31 0.23 -0.55 8.40 8.49 2a7yA19 ASP 20 HA 0.09 0.14 0.58 -0.75 4.63 4.69 2a7yA19 ASP 20 HB2 0.03 0.20 0.01 -0.04 2.71 2.91 2a7yA19 ASP 20 HB3 0.05 0.05 0.14 -0.04 2.70 2.89 2a7yA19 GLN 21 H 0.07 0.11 0.19 -0.55 8.47 8.29 2a7yA19 GLN 21 HA 0.14 0.14 0.37 -0.75 4.36 4.26 2a7yA19 GLN 21 HB2 0.10 0.03 0.05 -0.04 2.15 2.29 2a7yA19 GLN 21 HB3 0.14 -0.01 0.03 -0.04 2.02 2.14 2a7yA19 GLN 21 HG2 0.09 0.07 -0.09 -0.04 2.40 2.42 2a7yA19 GLN 21 HG3 0.07 -0.04 -0.10 -0.04 2.39 2.27 2a7yA19 GLN 21 HE21 0.05 0.01 -0.09 -0.04 6.97 6.90 2a7yA19 GLN 21 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2a7yA19 HIS 22 H 0.33 0.13 -0.36 -0.55 8.41 7.96 2a7yA19 HIS 22 HA 0.16 0.93 1.15 -0.75 4.63 6.12 2a7yA19 HIS 22 HB2 0.11 0.04 -0.51 -0.04 3.26 2.86 2a7yA19 HIS 22 HB3 0.14 -0.12 -0.20 -0.04 3.20 2.99 2a7yA19 HIS 22 HD2 0.06 0.01 -0.33 -0.04 6.97 6.67 2a7yA19 HIS 22 HE1 0.25 -0.07 -0.17 -0.04 7.75 7.72 2a7yA19 ALA 23 H -0.03 0.45 0.28 -0.55 8.40 8.55 2a7yA19 ALA 23 HA 0.32 0.11 0.63 -0.75 4.34 4.65 2a7yA19 ALA 23 HB3 -0.60 -0.01 -0.19 -0.04 1.41 0.56 2a7yA19 GLU 24 H -0.16 0.38 0.23 -0.55 8.60 8.50 2a7yA19 GLU 24 HA -0.29 0.27 1.04 -0.75 4.29 4.56 2a7yA19 GLU 24 HB2 -0.48 -0.03 -0.17 -0.04 2.09 1.37 2a7yA19 GLU 24 HB3 -0.30 0.01 0.15 -0.04 1.99 1.80 2a7yA19 GLU 24 HG2 -0.77 0.23 -0.24 -0.04 2.34 1.52 2a7yA19 GLU 24 HG3 -2.29 -0.01 -0.26 -0.04 2.34 -0.26 2a7yA19 ILE 25 H -0.28 0.69 0.34 -0.55 8.25 8.46 2a7yA19 ILE 25 HA -0.19 0.04 0.67 -0.75 4.18 3.95 2a7yA19 ILE 25 HB -0.11 -0.02 -0.17 -0.04 1.89 1.54 2a7yA19 ILE 25 HG12 -0.26 0.02 0.19 -0.04 1.49 1.40 2a7yA19 ILE 25 HG13 -0.18 0.20 0.26 -0.04 1.21 1.45 2a7yA19 ILE 25 HG23 -0.21 0.03 -0.08 -0.04 0.93 0.64 2a7yA19 ILE 25 HD13 -0.27 -0.04 -0.17 -0.04 0.88 0.36 2a7yA19 ILE 26 H -0.14 0.29 0.46 -0.55 8.25 8.31 2a7yA19 ILE 26 HA -0.11 0.09 0.87 -0.75 4.18 4.27 2a7yA19 ILE 26 HB -0.08 0.02 0.15 -0.04 1.89 1.94 2a7yA19 ILE 26 HG12 -0.08 0.06 -0.30 -0.04 1.49 1.13 2a7yA19 ILE 26 HG13 -0.07 0.00 -0.04 -0.04 1.21 1.06 2a7yA19 ILE 26 HG23 -0.12 0.02 -0.00 -0.04 0.93 0.79 2a7yA19 ILE 26 HD13 -0.11 0.00 0.03 -0.04 0.88 0.75 2a7yA19 GLU 27 H -0.09 0.23 0.25 -0.55 8.60 8.44 2a7yA19 GLU 27 HA -0.04 0.15 0.75 -0.75 4.29 4.39 2a7yA19 GLU 27 HB2 -0.06 -0.02 -0.12 -0.04 2.09 1.85 2a7yA19 GLU 27 HB3 -0.05 -0.06 0.11 -0.04 1.99 1.95 2a7yA19 GLU 27 HG2 -0.04 0.07 0.04 -0.04 2.34 2.37 2a7yA19 GLU 27 HG3 -0.04 0.00 -0.04 -0.04 2.34 2.21 2a7yA19 VAL 28 H -0.02 0.28 -0.02 -0.55 8.24 7.92 2a7yA19 VAL 28 HA 0.09 0.10 0.90 -0.75 4.13 4.47 2a7yA19 VAL 28 HB -0.00 0.02 0.02 -0.04 2.12 2.12 2a7yA19 VAL 28 HG13 0.07 0.06 -0.20 -0.04 0.97 0.87 2a7yA19 VAL 28 HG23 -0.01 -0.04 -0.53 -0.04 0.95 0.33 2a7yA19 ARG 29 H -0.05 0.22 0.08 -0.55 8.46 8.16 2a7yA19 ARG 29 HA -0.05 0.21 0.73 -0.75 4.34 4.47 2a7yA19 ARG 29 HB2 -0.07 0.03 0.15 -0.04 1.90 1.97 2a7yA19 ARG 29 HB3 -0.06 -0.02 -0.04 -0.04 1.80 1.64 2a7yA19 ARG 29 HG2 -0.11 -0.11 -0.04 -0.04 1.67 1.36 2a7yA19 ARG 29 HG3 -0.15 0.15 -0.13 -0.04 1.67 1.50 2a7yA19 ARG 29 HD2 -0.11 0.01 -0.19 -0.04 3.22 2.89 2a7yA19 ARG 29 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.06 2a7yA19 SER 30 H -0.05 0.05 -0.44 -0.55 8.46 7.47 2a7yA19 SER 30 HA -0.13 0.20 0.94 -0.75 4.49 4.75 2a7yA19 SER 30 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 2a7yA19 SER 30 HB3 -0.18 -0.36 0.17 -0.04 3.93 3.51 2a7yA19 ALA 31 H -0.07 0.22 0.08 -0.55 8.40 8.08 2a7yA19 ALA 31 HA -0.03 0.12 0.37 -0.75 4.34 4.05 2a7yA19 ALA 31 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2a7yA19 ASP 32 H -0.11 -0.06 -0.12 -0.55 8.40 7.56 2a7yA19 ASP 32 HA -0.38 0.19 0.81 -0.75 4.63 4.50 2a7yA19 ASP 32 HB2 -0.09 -0.03 0.03 -0.04 2.71 2.59 2a7yA19 ASP 32 HB3 -0.13 -0.10 0.08 -0.04 2.70 2.51 2a7yA19 GLY 33 H -0.14 -0.12 -0.07 -0.55 8.43 7.55 2a7yA19 GLY 33 HA2 0.05 -0.04 0.21 -0.51 4.01 3.72 2a7yA19 GLY 33 HA3 -0.08 0.30 0.30 -0.51 4.01 4.02 2a7yA19 SER 34 H -0.16 0.15 0.11 -0.55 8.46 8.01 2a7yA19 SER 34 HA 0.00 0.17 0.61 -0.75 4.49 4.51 2a7yA19 SER 34 HB2 -0.04 0.01 -0.19 -0.04 3.95 3.69 2a7yA19 SER 34 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.78 2a7yA19 PRO 35 HA -0.46 -0.05 0.27 -0.51 4.44 3.69 2a7yA19 PRO 35 HB2 0.24 0.05 -0.01 -0.04 2.28 2.52 2a7yA19 PRO 35 HB3 0.10 -0.03 0.18 -0.04 2.02 2.23 2a7yA19 PRO 35 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 2a7yA19 PRO 35 HG3 0.12 0.14 0.06 -0.04 2.03 2.31 2a7yA19 PRO 35 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 2a7yA19 PRO 35 HD3 0.12 0.12 0.08 -0.04 3.65 3.93 2a7yA19 PRO 36 HA -0.47 0.12 0.44 -0.51 4.44 4.02 2a7yA19 PRO 36 HB2 -0.45 0.05 0.12 -0.04 2.28 1.97 2a7yA19 PRO 36 HB3 -0.79 0.03 0.08 -0.04 2.02 1.29 2a7yA19 PRO 36 HG2 -0.18 -0.02 -0.05 -0.04 2.03 1.75 2a7yA19 PRO 36 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 2a7yA19 PRO 36 HD2 -0.14 0.08 0.17 -0.04 3.68 3.74 2a7yA19 PRO 36 HD3 -0.00 0.10 0.32 -0.04 3.65 4.02 2a7yA19 TYR 37 H -0.30 0.46 0.32 -0.55 8.29 8.21 2a7yA19 TYR 37 HA -0.15 0.09 0.72 -0.75 4.56 4.47 2a7yA19 TYR 37 HB2 -0.19 -0.02 -0.11 -0.04 3.06 2.70 2a7yA19 TYR 37 HB3 -0.16 -0.02 -0.01 -0.04 2.98 2.75 2a7yA19 TYR 37 HD2 -0.11 -0.02 -0.10 -0.04 7.15 6.88 2a7yA19 TYR 37 HE2 -0.06 0.02 -0.21 -0.04 6.85 6.55 2a7yA19 VAL 38 H 0.02 0.49 0.21 -0.55 8.24 8.40 2a7yA19 VAL 38 HA -0.12 0.13 1.07 -0.75 4.13 4.46 2a7yA19 VAL 38 HB -0.06 -0.08 0.11 -0.04 2.12 2.05 2a7yA19 VAL 38 HG13 -0.08 0.04 -0.06 -0.04 0.97 0.82 2a7yA19 VAL 38 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.69 2a7yA19 VAL 39 H -0.19 0.79 0.32 -0.55 8.24 8.61 2a7yA19 VAL 39 HA -0.21 0.08 0.63 -0.75 4.13 3.89 2a7yA19 VAL 39 HB -0.24 -0.04 -0.35 -0.04 2.12 1.45 2a7yA19 VAL 39 HG13 -0.66 -0.01 -0.39 -0.04 0.97 -0.12 2a7yA19 VAL 39 HG23 -0.29 -0.01 -0.39 -0.04 0.95 0.21 2a7yA19 ARG 40 H -0.27 0.43 0.27 -0.55 8.46 8.34 2a7yA19 ARG 40 HA -0.16 0.11 1.20 -0.75 4.34 4.73 2a7yA19 ARG 40 HB2 -0.11 -0.01 -0.10 -0.04 1.90 1.64 2a7yA19 ARG 40 HB3 -0.09 0.00 0.19 -0.04 1.80 1.86 2a7yA19 ARG 40 HG2 0.04 -0.06 -0.18 -0.04 1.67 1.43 2a7yA19 ARG 40 HG3 -0.01 0.13 0.12 -0.04 1.67 1.87 2a7yA19 ARG 40 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2a7yA19 ARG 40 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 2a7yA19 TRP 41 H 0.15 0.36 0.08 -0.55 7.97 8.02 2a7yA19 TRP 41 HA 0.15 0.10 0.98 -0.75 4.62 5.09 2a7yA19 TRP 41 HB2 0.19 0.01 0.15 -0.04 3.23 3.54 2a7yA19 TRP 41 HB3 0.16 -0.00 0.14 -0.04 3.23 3.49 2a7yA19 TRP 41 HD1 0.14 0.11 0.26 -0.04 7.22 7.68 2a7yA19 TRP 41 HE1 0.03 -0.02 -0.43 -0.04 10.20 9.75 2a7yA19 TRP 41 HE3 0.22 -0.02 -0.11 -0.04 7.59 7.64 2a7yA19 TRP 41 HZ2 -0.03 -0.02 -0.29 -0.04 7.44 7.06 2a7yA19 TRP 41 HZ3 0.12 -0.02 -0.06 -0.04 7.13 7.13 2a7yA19 TRP 41 HH2 0.00 0.04 -0.20 -0.04 7.19 6.99 2a7yA19 LEU 42 H 0.33 0.28 0.06 -0.55 8.37 8.50 2a7yA19 LEU 42 HA 0.17 0.11 0.16 -0.75 4.35 4.04 2a7yA19 LEU 42 HB2 0.43 -0.08 0.08 -0.04 1.64 2.03 2a7yA19 LEU 42 HB3 0.16 0.07 -0.03 -0.04 1.64 1.80 2a7yA19 LEU 42 HG 0.24 0.02 0.11 -0.04 1.64 1.96 2a7yA19 LEU 42 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.79 2a7yA19 LEU 42 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 2a7yA19 VAL 43 H 0.41 0.06 -0.04 -0.55 8.24 8.12 2a7yA19 VAL 43 HA 0.15 0.10 0.28 -0.75 4.13 3.90 2a7yA19 VAL 43 HB -0.01 0.08 -0.09 -0.04 2.12 2.06 2a7yA19 VAL 43 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 2a7yA19 VAL 43 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 2a7yA19 ASN 44 H 0.21 -0.10 -0.50 -0.55 8.53 7.59 2a7yA19 ASN 44 HA 0.08 0.08 0.59 -0.75 4.76 4.76 2a7yA19 ASN 44 HB2 0.32 -0.05 0.07 -0.04 2.88 3.17 2a7yA19 ASN 44 HB3 0.17 0.03 -0.07 -0.04 2.79 2.87 2a7yA19 ASN 44 HD21 0.08 -0.19 -0.17 -0.04 7.03 6.71 2a7yA19 ASN 44 HD22 -0.01 0.14 0.04 -0.04 7.74 7.87 2a7yA19 GLY 45 H 0.25 0.61 0.13 -0.55 8.43 8.87 2a7yA19 GLY 45 HA2 0.14 0.05 0.31 -0.51 4.01 3.99 2a7yA19 GLY 45 HA3 0.12 0.17 0.92 -0.51 4.01 4.71 2a7yA19 HIS 46 H 0.32 0.36 0.26 -0.55 8.41 8.81 2a7yA19 HIS 46 HA 0.12 0.23 0.80 -0.75 4.63 5.02 2a7yA19 HIS 46 HB2 0.20 0.08 -0.22 -0.04 3.26 3.28 2a7yA19 HIS 46 HB3 0.43 -0.10 -0.05 -0.04 3.20 3.44 2a7yA19 HIS 46 HD2 0.34 -0.09 -0.17 -0.04 6.97 7.02 2a7yA19 HIS 46 HE1 0.07 0.01 0.04 -0.04 7.75 7.83 2a7yA19 GLU 47 H -0.73 0.29 0.17 -0.55 8.60 7.78 2a7yA19 GLU 47 HA -0.06 0.04 1.06 -0.75 4.29 4.57 2a7yA19 GLU 47 HB2 -0.15 0.02 0.09 -0.04 2.09 2.01 2a7yA19 GLU 47 HB3 -0.09 0.05 0.05 -0.04 1.99 1.95 2a7yA19 GLU 47 HG2 -0.06 0.02 -0.09 -0.04 2.34 2.18 2a7yA19 GLU 47 HG3 -0.03 0.08 -0.43 -0.04 2.34 1.91 2a7yA19 THR 48 H -0.16 0.75 0.43 -0.55 8.28 8.75 2a7yA19 THR 48 HA 0.02 0.23 0.91 -0.75 4.39 4.80 2a7yA19 THR 48 HB 0.27 0.02 -0.26 -0.04 4.32 4.30 2a7yA19 THR 48 HG23 -1.09 -0.03 -0.27 -0.04 1.22 -0.21 2a7yA19 THR 49 H -0.02 0.26 0.15 -0.55 8.28 8.12 2a7yA19 THR 49 HA -0.14 0.10 0.89 -0.75 4.39 4.49 2a7yA19 THR 49 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 2a7yA19 THR 49 HG23 -0.14 0.06 0.02 -0.04 1.22 1.12 2a7yA19 VAL 50 H -0.21 0.37 0.17 -0.55 8.24 8.02 2a7yA19 VAL 50 HA 0.03 0.26 0.86 -0.75 4.13 4.53 2a7yA19 VAL 50 HB -0.20 -0.09 -0.39 -0.04 2.12 1.40 2a7yA19 VAL 50 HG13 -0.13 -0.01 -0.35 -0.04 0.97 0.45 2a7yA19 VAL 50 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.96 2a7yA19 TYR 51 H 0.22 0.25 0.02 -0.55 8.29 8.23 2a7yA19 TYR 51 HA 0.09 0.09 0.81 -0.75 4.56 4.80 2a7yA19 TYR 51 HB2 0.05 0.01 0.17 -0.04 3.06 3.25 2a7yA19 TYR 51 HB3 0.04 0.09 0.07 -0.04 2.98 3.13 2a7yA19 TYR 51 HD2 0.02 -0.00 -0.06 -0.04 7.15 7.07 2a7yA19 TYR 51 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.77 2a7yA19 PRO 52 HA 0.11 0.01 0.29 -0.51 4.44 4.34 2a7yA19 PRO 52 HB2 0.10 0.13 -0.16 -0.04 2.28 2.30 2a7yA19 PRO 52 HB3 0.05 0.02 -0.08 -0.04 2.02 1.97 2a7yA19 PRO 52 HG2 0.11 0.05 -0.12 -0.04 2.03 2.03 2a7yA19 PRO 52 HG3 0.01 -0.02 -0.15 -0.04 2.03 1.83 2a7yA19 PRO 52 HD2 0.23 0.14 0.08 -0.04 3.68 4.09 2a7yA19 PRO 52 HD3 0.20 0.08 -0.14 -0.04 3.65 3.75 2a7yA19 GLY 53 H 0.08 0.04 0.00 -0.55 8.43 8.01 2a7yA19 GLY 53 HA2 0.07 0.19 0.54 -0.51 4.01 4.30 2a7yA19 GLY 53 HA3 0.06 -0.04 0.36 -0.51 4.01 3.88 2a7yA19 SER 54 H 0.05 0.15 0.12 -0.55 8.46 8.22 2a7yA19 SER 54 HA 0.04 0.20 0.79 -0.75 4.49 4.77 2a7yA19 SER 54 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 2a7yA19 SER 54 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 2a7yA19 ASP 55 H 0.04 0.17 0.17 -0.55 8.40 8.23 2a7yA19 ASP 55 HA 0.04 0.08 0.35 -0.75 4.63 4.35 2a7yA19 ASP 55 HB2 0.06 -0.02 0.14 -0.04 2.71 2.85 2a7yA19 ASP 55 HB3 0.06 0.03 0.21 -0.04 2.70 2.96 2a7yA19 ALA 56 H 0.04 0.03 -0.04 -0.55 8.40 7.89 2a7yA19 ALA 56 HA 0.03 0.24 0.49 -0.75 4.34 4.35 2a7yA19 ALA 56 HB3 0.04 0.02 -0.04 -0.04 1.41 1.38 2a7yA19 VAL 57 H 0.00 0.59 0.44 -0.55 8.24 8.72 2a7yA19 VAL 57 HA 0.01 0.14 0.82 -0.75 4.13 4.35 2a7yA19 VAL 57 HB -0.01 -0.10 0.16 -0.04 2.12 2.12 2a7yA19 VAL 57 HG13 0.02 0.03 -0.23 -0.04 0.97 0.74 2a7yA19 VAL 57 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.84 2a7yA19 VAL 58 H -0.01 0.21 0.22 -0.55 8.24 8.11 2a7yA19 VAL 58 HA -0.04 0.33 1.15 -0.75 4.13 4.81 2a7yA19 VAL 58 HB 0.00 -0.03 0.10 -0.04 2.12 2.15 2a7yA19 VAL 58 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 2a7yA19 VAL 58 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.75 2a7yA19 VAL 59 H 0.03 0.83 0.44 -0.55 8.24 9.00 2a7yA19 VAL 59 HA 0.03 0.14 0.83 -0.75 4.13 4.39 2a7yA19 VAL 59 HB 0.07 -0.18 0.04 -0.04 2.12 2.01 2a7yA19 VAL 59 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 2a7yA19 VAL 59 HG23 0.18 0.04 -0.36 -0.04 0.95 0.77 2a7yA19 THR 60 H 0.05 0.05 0.13 -0.55 8.28 7.96 2a7yA19 THR 60 HA 0.22 0.33 0.82 -0.75 4.39 5.01 2a7yA19 THR 60 HB 0.05 -0.18 0.22 -0.04 4.32 4.36 2a7yA19 THR 60 HG23 0.06 0.07 0.02 -0.04 1.22 1.33 2a7yA19 ALA 61 H 0.07 0.24 0.16 -0.55 8.40 8.32 2a7yA19 ALA 61 HA -0.49 0.11 0.28 -0.75 4.34 3.49 2a7yA19 ALA 61 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 2a7yA19 THR 62 H -0.01 0.10 -0.08 -0.55 8.28 7.74 2a7yA19 THR 62 HA -0.01 0.12 0.43 -0.75 4.39 4.17 2a7yA19 THR 62 HB -0.02 0.08 -0.05 -0.04 4.32 4.28 2a7yA19 THR 62 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 2a7yA19 GLU 63 H -0.03 0.05 -0.16 -0.55 8.60 7.92 2a7yA19 GLU 63 HA -0.04 0.06 0.27 -0.75 4.29 3.83 2a7yA19 GLU 63 HB2 0.04 0.04 -0.05 -0.04 2.09 2.09 2a7yA19 GLU 63 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 2a7yA19 GLU 63 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 2a7yA19 GLU 63 HG3 -0.01 -0.12 0.07 -0.04 2.34 2.24 2a7yA19 HIS 64 H -0.10 0.18 -0.76 -0.55 8.41 7.19 2a7yA19 HIS 64 HA -0.58 -0.01 0.28 -0.75 4.63 3.58 2a7yA19 HIS 64 HB2 -1.36 -0.07 -0.09 -0.04 3.26 1.70 2a7yA19 HIS 64 HB3 -0.83 0.06 0.14 -0.04 3.20 2.53 2a7yA19 HIS 64 HD2 -0.17 0.18 0.09 -0.04 6.97 7.03 2a7yA19 HIS 64 HE1 0.19 -0.29 -0.02 -0.04 7.75 7.59 2a7yA19 ALA 65 H -0.28 0.54 -0.14 -0.55 8.40 7.97 2a7yA19 ALA 65 HA -0.81 -0.01 0.06 -0.75 4.34 2.83 2a7yA19 ALA 65 HB3 -0.18 0.00 0.13 -0.04 1.41 1.32 2a7yA19 GLU 66 H -0.18 0.19 0.03 -0.55 8.60 8.10 2a7yA19 GLU 66 HA -0.11 0.07 0.35 -0.75 4.29 3.85 2a7yA19 GLU 66 HB2 -0.07 0.05 -0.01 -0.04 2.09 2.02 2a7yA19 GLU 66 HB3 -0.07 0.04 0.10 -0.04 1.99 2.01 2a7yA19 GLU 66 HG2 -0.10 0.00 0.12 -0.04 2.34 2.32 2a7yA19 GLU 66 HG3 -0.10 -0.01 0.06 -0.04 2.34 2.26 2a7yA19 ALA 67 H -0.17 0.21 -0.16 -0.55 8.40 7.73 2a7yA19 ALA 67 HA -0.05 0.02 0.35 -0.75 4.34 3.90 2a7yA19 ALA 67 HB3 -0.10 0.07 0.05 -0.04 1.41 1.39 2a7yA19 GLU 68 H -0.50 0.60 -0.20 -0.55 8.60 7.95 2a7yA19 GLU 68 HA 0.06 -0.03 0.28 -0.75 4.29 3.84 2a7yA19 GLU 68 HB2 -0.41 0.04 0.07 -0.04 2.09 1.76 2a7yA19 GLU 68 HB3 -0.18 0.07 -0.00 -0.04 1.99 1.84 2a7yA19 GLU 68 HG2 0.31 -0.12 -0.06 -0.04 2.34 2.43 2a7yA19 GLU 68 HG3 0.61 0.50 0.06 -0.04 2.34 3.46 2a7yA19 LYS 69 H -0.14 0.44 -0.39 -0.55 8.42 7.77 2a7yA19 LYS 69 HA -0.05 0.00 0.53 -0.75 4.32 4.05 2a7yA19 LYS 69 HB2 -0.07 0.13 0.27 -0.04 1.87 2.16 2a7yA19 LYS 69 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 2a7yA19 LYS 69 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.32 2a7yA19 LYS 69 HG3 -0.11 0.33 0.11 -0.04 1.46 1.75 2a7yA19 LYS 69 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.62 2a7yA19 LYS 69 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2a7yA19 LYS 69 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 2a7yA19 LYS 69 HE3 -0.10 -0.06 -0.21 -0.04 2.99 2.58 2a7yA19 ARG 70 H -0.06 0.45 0.08 -0.55 8.46 8.38 2a7yA19 ARG 70 HA -0.04 0.04 0.28 -0.75 4.34 3.86 2a7yA19 ARG 70 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 2a7yA19 ARG 70 HB3 -0.02 0.05 0.19 -0.04 1.80 1.97 2a7yA19 ARG 70 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2a7yA19 ARG 70 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.34 2a7yA19 ARG 70 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 2a7yA19 ARG 70 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2a7yA19 ALA 71 H -0.01 0.70 0.05 -0.55 8.40 8.59 2a7yA19 ALA 71 HA 0.02 -0.14 0.50 -0.75 4.34 3.95 2a7yA19 ALA 71 HB3 0.14 0.02 -0.13 -0.04 1.41 1.40 2a7yA19 ALA 72 H -0.08 0.58 -0.26 -0.55 8.40 8.10 2a7yA19 ALA 72 HA -0.63 -0.11 0.42 -0.75 4.34 3.27 2a7yA19 ALA 72 HB3 -0.66 0.02 0.17 -0.04 1.41 0.90 2a7yA19 ALA 73 H -0.25 0.46 -0.29 -0.55 8.40 7.78 2a7yA19 ALA 73 HA -0.15 0.01 0.44 -0.75 4.34 3.89 2a7yA19 ALA 73 HB3 -0.05 0.05 0.13 -0.04 1.41 1.50 2a7yA19 ARG 74 H -0.11 0.34 0.02 -0.55 8.46 8.15 2a7yA19 ARG 74 HA -0.05 0.09 0.35 -0.75 4.34 3.98 2a7yA19 ARG 74 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2a7yA19 ARG 74 HB3 -0.01 -0.14 0.20 -0.04 1.80 1.80 2a7yA19 ARG 74 HG2 0.02 -0.08 -0.11 -0.04 1.67 1.46 2a7yA19 ARG 74 HG3 0.01 0.07 -0.00 -0.04 1.67 1.70 2a7yA19 ARG 74 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2a7yA19 ARG 74 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2a7yA19 ALA 75 H -0.07 0.65 -0.05 -0.55 8.40 8.38 2a7yA19 ALA 75 HA 0.12 -0.02 0.30 -0.75 4.34 3.99 2a7yA19 ALA 75 HB3 0.37 -0.08 -0.05 -0.04 1.41 1.61 2a7yA19 GLY 76 H -0.32 0.38 -0.56 -0.55 8.43 7.38 2a7yA19 GLY 76 HA2 0.13 0.15 0.62 -0.51 4.01 4.40 2a7yA19 GLY 76 HA3 0.24 -0.17 0.36 -0.51 4.01 3.92 2a7yA19 HIS 77 H -0.06 0.06 0.13 -0.55 8.41 8.00 2a7yA19 HIS 77 HA -0.11 -0.04 0.34 -0.75 4.63 4.07 2a7yA19 HIS 77 HB2 -0.19 0.38 0.03 -0.04 3.26 3.44 2a7yA19 HIS 77 HB3 -0.14 -0.04 0.25 -0.04 3.20 3.22 2a7yA19 HIS 77 HD2 -0.26 -0.04 -0.03 -0.04 6.97 6.58 2a7yA19 HIS 77 HE1 -0.29 -0.10 -0.06 -0.04 7.75 7.26 2a7yA19 ALA 78 H 0.09 -0.20 -0.58 -0.55 8.40 7.16 2a7yA19 ALA 78 HA 0.04 0.11 0.57 -0.75 4.34 4.31 2a7yA19 ALA 78 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2a7yA19 ALA 79 H 0.11 -0.14 0.05 -0.55 8.40 7.88 2a7yA19 ALA 79 HA 0.08 0.19 0.62 -0.75 4.34 4.47 2a7yA19 ALA 79 HB3 0.14 0.00 0.11 -0.04 1.41 1.62 2a7yA19 THR 80 H 0.06 0.19 0.08 -0.55 8.28 8.06 2a7yA19 THR 80 HA 0.05 0.24 0.64 -0.75 4.39 4.57 2a7yA19 THR 80 HB 0.03 -0.00 0.05 -0.04 4.32 4.35 2a7yA19 THR 80 HG23 0.03 0.00 0.03 -0.04 1.22 1.24