============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 8 1.000 19.570 30.061 12.542 -99.200 -91.000 PHE 22 1.000 12.035 31.410 -2.481 -99.200 -91.000 PHE 27 1.000 6.984 19.042 2.052 -99.200 -91.000 TRP 29 1.040 10.456 13.143 -3.926 -99.200 -91.000 TRP6 29 1.020 10.442 14.569 -5.791 -99.200 -91.000 TYR 31 0.840 16.528 17.928 2.780 -99.200 -91.000 TYR 39 0.840 18.497 23.932 -0.804 -99.200 -91.000 HIS 41 0.900 14.971 30.715 -6.484 -99.200 -91.000 HIS 69 0.900 25.571 27.506 9.933 -99.200 -91.000 TRP 72 1.040 26.867 32.963 4.854 -99.200 -91.000 TRP6 72 1.020 24.625 32.364 4.386 -99.200 -91.000 PHE 76 1.000 19.953 35.938 10.523 -99.200 -91.000 TYR 80 0.840 4.925 30.175 15.377 -99.200 -91.000 PHE 88 1.000 4.404 31.694 19.935 -99.200 -91.000 HIS 120 0.900 -10.428 21.102 12.236 -99.200 -91.000 PHE 140 1.000 2.185 35.559 12.642 -99.200 -91.000 TYR 141 0.840 4.990 37.332 5.950 -99.200 -91.000 PHE 156 1.000 11.905 31.763 1.795 -99.200 -91.000 TYR 157 0.840 10.074 36.550 -5.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2atvA1 ALA 5 HA -0.01 -0.13 0.21 -0.75 4.34 3.66 2atvA1 ALA 5 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2atvA1 GLU 6 H -0.01 0.03 0.07 -0.55 8.60 8.14 2atvA1 GLU 6 HA -0.00 0.17 0.52 -0.75 4.29 4.22 2atvA1 GLU 6 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2atvA1 GLU 6 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.85 2atvA1 GLU 6 HG2 0.05 -0.02 -0.33 -0.04 2.34 1.99 2atvA1 GLU 6 HG3 0.03 -0.00 -0.36 -0.04 2.34 1.96 2atvA1 VAL 7 H -0.01 0.55 0.43 -0.55 8.24 8.66 2atvA1 VAL 7 HA -0.10 0.15 0.78 -0.75 4.13 4.21 2atvA1 VAL 7 HB -0.00 -0.06 0.18 -0.04 2.12 2.20 2atvA1 VAL 7 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 2atvA1 VAL 7 HG23 -0.03 0.03 0.04 -0.04 0.95 0.96 2atvA1 LYS 8 H -0.26 0.25 0.19 -0.55 8.42 8.04 2atvA1 LYS 8 HA -0.27 0.16 0.93 -0.75 4.32 4.39 2atvA1 LYS 8 HB2 -0.75 0.05 0.26 -0.04 1.87 1.39 2atvA1 LYS 8 HB3 -2.01 0.02 0.01 -0.04 1.79 -0.23 2atvA1 LYS 8 HG2 -0.46 -0.08 -0.07 -0.04 1.46 0.81 2atvA1 LYS 8 HG3 -0.32 0.02 -0.24 -0.04 1.46 0.87 2atvA1 LEU 9 H 0.01 0.77 0.46 -0.55 8.37 9.06 2atvA1 LEU 9 HA -0.22 0.36 1.11 -0.75 4.35 4.85 2atvA1 LEU 9 HB2 0.10 -0.06 0.08 -0.04 1.64 1.71 2atvA1 LEU 9 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 2atvA1 LEU 9 HG -0.00 0.05 -0.26 -0.04 1.64 1.39 2atvA1 LEU 9 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 2atvA1 LEU 9 HD23 -0.10 0.02 -0.25 -0.04 0.89 0.52 2atvA1 ALA 10 H -0.14 0.62 0.45 -0.55 8.40 8.78 2atvA1 ALA 10 HA 0.09 0.13 1.07 -0.75 4.34 4.88 2atvA1 ALA 10 HB3 0.27 0.02 0.00 -0.04 1.41 1.67 2atvA1 ILE 11 H -0.13 0.62 0.38 -0.55 8.25 8.57 2atvA1 ILE 11 HA 0.06 0.20 1.08 -0.75 4.18 4.76 2atvA1 ILE 11 HB -0.03 -0.11 0.22 -0.04 1.89 1.93 2atvA1 ILE 11 HG12 0.05 0.18 -0.06 -0.04 1.49 1.62 2atvA1 ILE 11 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.14 2atvA1 ILE 11 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.88 2atvA1 ILE 11 HD13 0.12 0.00 -0.26 -0.04 0.88 0.70 2atvA1 PHE 12 H 0.22 0.72 0.44 -0.55 8.34 9.17 2atvA1 PHE 12 HA 0.09 0.18 0.94 -0.75 4.62 5.08 2atvA1 PHE 12 HB2 0.10 0.04 0.03 -0.04 3.15 3.27 2atvA1 PHE 12 HB3 0.07 -0.05 0.05 -0.04 3.06 3.09 2atvA1 PHE 12 HD2 0.17 0.00 -0.10 -0.04 7.28 7.31 2atvA1 PHE 12 HE2 0.32 0.03 -0.12 -0.04 7.38 7.57 2atvA1 PHE 12 HZ 0.26 0.02 -0.16 -0.04 7.32 7.40 2atvA1 GLY 13 H 0.27 0.21 0.15 -0.55 8.43 8.51 2atvA1 GLY 13 HA2 0.15 0.06 0.47 -0.51 4.01 4.18 2atvA1 GLY 13 HA3 0.14 0.14 0.62 -0.51 4.01 4.40 2atvA1 ARG 14 H 0.11 0.17 0.20 -0.55 8.46 8.39 2atvA1 ARG 14 HA 0.09 0.04 0.34 -0.75 4.34 4.05 2atvA1 ARG 14 HB2 0.08 0.04 0.17 -0.04 1.90 2.16 2atvA1 ARG 14 HB3 0.10 -0.08 0.11 -0.04 1.80 1.88 2atvA1 ARG 14 HG2 0.07 0.20 0.02 -0.04 1.67 1.92 2atvA1 ARG 14 HG3 0.06 -0.01 0.08 -0.04 1.67 1.76 2atvA1 ARG 14 HD2 0.08 -0.13 -0.04 -0.04 3.22 3.10 2atvA1 ARG 14 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 2atvA1 ALA 15 H 0.07 0.09 0.21 -0.55 8.40 8.23 2atvA1 ALA 15 HA 0.07 0.07 0.62 -0.75 4.34 4.35 2atvA1 ALA 15 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 2atvA1 GLY 16 H 0.07 0.11 0.24 -0.55 8.43 8.29 2atvA1 GLY 16 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2atvA1 GLY 16 HA3 0.06 0.19 0.52 -0.51 4.01 4.28 2atvA1 VAL 17 H 0.07 0.41 -0.15 -0.55 8.24 8.02 2atvA1 VAL 17 HA 0.06 0.12 0.40 -0.75 4.13 3.95 2atvA1 VAL 17 HB 0.06 -0.07 -0.33 -0.04 2.12 1.74 2atvA1 VAL 17 HG13 0.11 0.05 -0.09 -0.04 0.97 1.00 2atvA1 VAL 17 HG23 0.07 0.08 -0.24 -0.04 0.95 0.82 2atvA1 GLY 18 H 0.04 -0.03 -0.15 -0.55 8.43 7.74 2atvA1 GLY 18 HA2 -0.02 0.01 0.17 -0.51 4.01 3.65 2atvA1 GLY 18 HA3 -0.05 0.20 0.83 -0.51 4.01 4.48 2atvA1 LYS 19 H 0.03 0.10 0.03 -0.55 8.42 8.02 2atvA1 LYS 19 HA 0.00 0.11 0.28 -0.75 4.32 3.97 2atvA1 LYS 19 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2atvA1 LYS 19 HB3 0.02 0.09 -0.05 -0.04 1.79 1.81 2atvA1 LYS 19 HG2 0.05 0.05 -0.19 -0.04 1.46 1.33 2atvA1 LYS 19 HG3 0.05 -0.15 -0.11 -0.04 1.46 1.21 2atvA1 LYS 19 HD2 0.01 0.11 -0.28 -0.04 1.69 1.49 2atvA1 LYS 19 HD3 0.09 -0.03 -0.47 -0.04 1.68 1.23 2atvA1 LYS 19 HE2 0.05 0.04 0.03 -0.04 2.99 3.06 2atvA1 LYS 19 HE3 0.06 0.09 -0.09 -0.04 2.99 3.01 2atvA1 SER 20 H 0.03 0.08 -0.10 -0.55 8.46 7.93 2atvA1 SER 20 HA -0.07 0.16 0.33 -0.75 4.49 4.15 2atvA1 SER 20 HB2 0.14 -0.08 0.02 -0.04 3.95 3.99 2atvA1 SER 20 HB3 -0.09 0.06 -0.05 -0.04 3.93 3.81 2atvA1 ALA 21 H -0.12 -0.02 -0.32 -0.55 8.40 7.39 2atvA1 ALA 21 HA -0.54 0.13 0.42 -0.75 4.34 3.60 2atvA1 ALA 21 HB3 -0.82 0.02 0.00 -0.04 1.41 0.56 2atvA1 LEU 22 H -0.15 0.52 -0.23 -0.55 8.37 7.96 2atvA1 LEU 22 HA -0.11 -0.04 0.40 -0.75 4.35 3.84 2atvA1 LEU 22 HB2 -0.02 0.15 0.10 -0.04 1.64 1.84 2atvA1 LEU 22 HB3 0.08 0.02 -0.14 -0.04 1.64 1.56 2atvA1 LEU 22 HG -0.10 -0.02 -0.00 -0.04 1.64 1.47 2atvA1 LEU 22 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2atvA1 LEU 22 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.64 2atvA1 VAL 23 H -0.07 0.57 -0.08 -0.55 8.24 8.10 2atvA1 VAL 23 HA -0.18 0.04 0.49 -0.75 4.13 3.73 2atvA1 VAL 23 HB -0.18 0.05 0.11 -0.04 2.12 2.06 2atvA1 VAL 23 HG13 -0.38 0.00 -0.17 -0.04 0.97 0.38 2atvA1 VAL 23 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 2atvA1 VAL 24 H -0.21 0.54 -0.17 -0.55 8.24 7.85 2atvA1 VAL 24 HA -0.26 0.04 0.43 -0.75 4.13 3.59 2atvA1 VAL 24 HB -0.06 0.04 0.14 -0.04 2.12 2.20 2atvA1 VAL 24 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 2atvA1 VAL 24 HG23 -0.24 0.01 -0.01 -0.04 0.95 0.67 2atvA1 ARG 25 H -0.14 0.51 -0.16 -0.55 8.46 8.11 2atvA1 ARG 25 HA -0.03 0.10 0.51 -0.75 4.34 4.17 2atvA1 ARG 25 HB2 -0.12 0.09 0.13 -0.04 1.90 1.96 2atvA1 ARG 25 HB3 -0.07 0.04 0.13 -0.04 1.80 1.87 2atvA1 ARG 25 HG2 -0.04 -0.15 -0.06 -0.04 1.67 1.38 2atvA1 ARG 25 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.43 2atvA1 ARG 25 HD2 0.03 0.03 -0.23 -0.04 3.22 3.01 2atvA1 ARG 25 HD3 -0.01 0.21 0.04 -0.04 3.22 3.42 2atvA1 PHE 26 H -0.06 0.52 -0.24 -0.55 8.34 8.01 2atvA1 PHE 26 HA -0.26 -0.06 0.39 -0.75 4.62 3.93 2atvA1 PHE 26 HB2 -0.60 -0.07 0.01 -0.04 3.15 2.45 2atvA1 PHE 26 HB3 -0.71 0.17 0.15 -0.04 3.06 2.62 2atvA1 PHE 26 HD2 -0.56 -0.06 -0.11 -0.04 7.28 6.51 2atvA1 PHE 26 HE2 -0.34 0.00 -0.08 -0.04 7.38 6.92 2atvA1 PHE 26 HZ 0.17 0.02 -0.16 -0.04 7.32 7.31 2atvA1 LEU 27 H -0.32 0.51 -0.07 -0.55 8.37 7.93 2atvA1 LEU 27 HA -0.82 0.06 0.33 -0.75 4.35 3.17 2atvA1 LEU 27 HB2 -0.31 -0.01 0.11 -0.04 1.64 1.38 2atvA1 LEU 27 HB3 -0.24 -0.01 -0.00 -0.04 1.64 1.35 2atvA1 LEU 27 HG -0.36 0.13 0.03 -0.04 1.64 1.40 2atvA1 LEU 27 HD13 -0.67 -0.03 -0.11 -0.04 0.93 0.08 2atvA1 LEU 27 HD23 -0.39 0.00 -0.13 -0.04 0.89 0.33 2atvA1 THR 28 H -0.17 0.51 -0.10 -0.55 8.28 7.97 2atvA1 THR 28 HA -0.07 0.20 0.79 -0.75 4.39 4.56 2atvA1 THR 28 HB 0.03 -0.05 0.07 -0.04 4.32 4.33 2atvA1 THR 28 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2atvA1 LYS 29 H -0.12 0.36 -0.08 -0.55 8.42 8.02 2atvA1 LYS 29 HA -0.07 0.11 0.38 -0.75 4.32 3.98 2atvA1 LYS 29 HB2 -0.04 0.13 0.04 -0.04 1.87 1.96 2atvA1 LYS 29 HB3 -0.05 -0.10 0.17 -0.04 1.79 1.77 2atvA1 LYS 29 HG2 -0.10 0.03 -0.46 -0.04 1.46 0.89 2atvA1 LYS 29 HG3 -0.06 -0.06 -0.08 -0.04 1.46 1.22 2atvA1 LYS 29 HD2 -0.10 -0.16 0.03 -0.04 1.69 1.41 2atvA1 LYS 29 HD3 -0.19 0.23 -0.00 -0.04 1.68 1.68 2atvA1 LYS 29 HE2 -0.17 0.07 -0.05 -0.04 2.99 2.80 2atvA1 LYS 29 HE3 -0.11 -0.11 -0.00 -0.04 2.99 2.72 2atvA1 ARG 30 H 0.00 0.23 -0.14 -0.55 8.46 8.00 2atvA1 ARG 30 HA 0.02 0.10 0.38 -0.75 4.34 4.09 2atvA1 ARG 30 HB2 -0.02 -0.09 0.03 -0.04 1.90 1.77 2atvA1 ARG 30 HB3 -0.01 0.20 -0.13 -0.04 1.80 1.82 2atvA1 ARG 30 HG2 0.05 0.08 -0.29 -0.04 1.67 1.46 2atvA1 ARG 30 HG3 0.06 -0.15 -0.36 -0.04 1.67 1.18 2atvA1 ARG 30 HD2 -0.06 -0.06 -0.10 -0.04 3.22 2.96 2atvA1 ARG 30 HD3 0.01 0.08 -0.09 -0.04 3.22 3.18 2atvA1 PHE 31 H 0.07 0.29 -0.02 -0.55 8.34 8.12 2atvA1 PHE 31 HA 0.00 0.05 0.58 -0.75 4.62 4.50 2atvA1 PHE 31 HB2 -0.02 0.12 -0.14 -0.04 3.15 3.07 2atvA1 PHE 31 HB3 -0.03 0.06 0.12 -0.04 3.06 3.17 2atvA1 PHE 31 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 2atvA1 PHE 31 HE2 0.05 0.03 -0.07 -0.04 7.38 7.34 2atvA1 PHE 31 HZ 0.06 -0.05 -0.09 -0.04 7.32 7.20 2atvA1 ILE 32 H -0.09 0.05 0.06 -0.55 8.25 7.72 2atvA1 ILE 32 HA -0.42 0.23 0.92 -0.75 4.18 4.16 2atvA1 ILE 32 HB -0.76 0.02 0.06 -0.04 1.89 1.17 2atvA1 ILE 32 HG12 -0.27 -0.05 -0.14 -0.04 1.49 0.99 2atvA1 ILE 32 HG13 -1.06 0.01 -0.11 -0.04 1.21 0.01 2atvA1 ILE 32 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.47 2atvA1 ILE 32 HD13 -0.74 0.02 -0.07 -0.04 0.88 0.05 2atvA1 TRP 33 H 0.04 0.02 0.11 -0.55 7.97 7.59 2atvA1 TRP 33 HA -0.10 0.18 0.91 -0.75 4.62 4.86 2atvA1 TRP 33 HB2 0.03 -0.06 0.06 -0.04 3.23 3.22 2atvA1 TRP 33 HB3 0.04 0.18 -0.02 -0.04 3.23 3.39 2atvA1 TRP 33 HD1 -0.01 -0.00 0.04 -0.04 7.22 7.21 2atvA1 TRP 33 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 2atvA1 TRP 33 HE3 0.01 -0.06 -0.05 -0.04 7.59 7.45 2atvA1 TRP 33 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.37 2atvA1 TRP 33 HZ3 -0.00 0.04 -0.06 -0.04 7.13 7.07 2atvA1 TRP 33 HH2 -0.00 0.03 -0.04 -0.04 7.19 7.14 2atvA1 GLU 34 H 0.13 0.14 0.09 -0.55 8.60 8.41 2atvA1 GLU 34 HA 0.20 0.05 0.55 -0.75 4.29 4.34 2atvA1 GLU 34 HB2 0.10 0.02 0.03 -0.04 2.09 2.20 2atvA1 GLU 34 HB3 0.12 -0.02 0.01 -0.04 1.99 2.06 2atvA1 GLU 34 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.23 2atvA1 GLU 34 HG3 0.04 0.04 -0.01 -0.04 2.34 2.36 2atvA1 TYR 35 H 0.27 0.18 0.08 -0.55 8.29 8.28 2atvA1 TYR 35 HA 0.09 0.16 0.82 -0.75 4.56 4.87 2atvA1 TYR 35 HB2 0.18 0.10 -0.27 -0.04 3.06 3.02 2atvA1 TYR 35 HB3 0.14 -0.12 -0.03 -0.04 2.98 2.93 2atvA1 TYR 35 HD2 0.07 -0.03 -0.12 -0.04 7.15 7.03 2atvA1 TYR 35 HE2 0.06 0.10 -0.06 -0.04 6.85 6.90 2atvA1 ASP 36 H -0.38 0.17 0.09 -0.55 8.40 7.74 2atvA1 ASP 36 HA -0.09 0.09 0.37 -0.75 4.63 4.25 2atvA1 ASP 36 HB2 -0.23 0.07 0.14 -0.04 2.71 2.66 2atvA1 ASP 36 HB3 -0.40 -0.00 0.13 -0.04 2.70 2.38 2atvA1 PRO 37 HA 0.06 0.08 0.46 -0.51 4.44 4.54 2atvA1 PRO 37 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 2atvA1 PRO 37 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 2atvA1 PRO 37 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2atvA1 PRO 37 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 2atvA1 PRO 37 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2atvA1 PRO 37 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2atvA1 THR 38 H -0.05 0.03 -0.37 -0.55 8.28 7.34 2atvA1 THR 38 HA 0.01 0.14 0.61 -0.75 4.39 4.41 2atvA1 THR 38 HB -0.01 0.01 0.08 -0.04 4.32 4.37 2atvA1 THR 38 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.13 2atvA1 LEU 39 H -0.09 0.30 -0.25 -0.55 8.37 7.78 2atvA1 LEU 39 HA -0.03 0.05 0.42 -0.75 4.35 4.04 2atvA1 LEU 39 HB2 -0.33 0.10 0.09 -0.04 1.64 1.46 2atvA1 LEU 39 HB3 0.00 0.06 -0.13 -0.04 1.64 1.52 2atvA1 LEU 39 HG -0.18 -0.12 -0.02 -0.04 1.64 1.28 2atvA1 LEU 39 HD13 -0.36 -0.01 -0.00 -0.04 0.93 0.52 2atvA1 LEU 39 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 2atvA1 GLU 40 H 0.00 0.18 0.24 -0.55 8.60 8.47 2atvA1 GLU 40 HA 0.03 0.36 0.85 -0.75 4.29 4.77 2atvA1 GLU 40 HB2 0.02 -0.13 0.07 -0.04 2.09 2.01 2atvA1 GLU 40 HB3 -0.00 -0.02 0.19 -0.04 1.99 2.11 2atvA1 GLU 40 HG2 -0.10 0.01 -0.16 -0.04 2.34 2.05 2atvA1 GLU 40 HG3 -0.11 0.23 0.08 -0.04 2.34 2.50 2atvA1 SER 41 H -0.04 0.48 0.28 -0.55 8.46 8.63 2atvA1 SER 41 HA -0.14 0.14 0.78 -0.75 4.49 4.52 2atvA1 SER 41 HB2 -0.33 0.05 0.03 -0.04 3.95 3.66 2atvA1 SER 41 HB3 -0.07 0.04 -0.24 -0.04 3.93 3.61 2atvA1 THR 42 H -0.25 0.20 0.18 -0.55 8.28 7.86 2atvA1 THR 42 HA -0.12 0.34 1.14 -0.75 4.39 4.99 2atvA1 THR 42 HB -0.16 -0.02 0.06 -0.04 4.32 4.17 2atvA1 THR 42 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 2atvA1 TYR 43 H 0.16 0.65 0.35 -0.55 8.29 8.89 2atvA1 TYR 43 HA 0.01 0.16 0.97 -0.75 4.56 4.95 2atvA1 TYR 43 HB2 0.01 -0.04 0.09 -0.04 3.06 3.08 2atvA1 TYR 43 HB3 0.01 0.09 -0.06 -0.04 2.98 2.98 2atvA1 TYR 43 HD2 -0.03 0.09 -0.03 -0.04 7.15 7.14 2atvA1 TYR 43 HE2 -0.09 -0.01 -0.09 -0.04 6.85 6.62 2atvA1 ARG 44 H 0.13 0.18 0.21 -0.55 8.46 8.43 2atvA1 ARG 44 HA 0.15 0.38 1.14 -0.75 4.34 5.26 2atvA1 ARG 44 HB2 0.07 -0.06 0.06 -0.04 1.90 1.94 2atvA1 ARG 44 HB3 0.07 -0.02 0.05 -0.04 1.80 1.86 2atvA1 ARG 44 HG2 0.07 -0.00 0.00 -0.04 1.67 1.70 2atvA1 ARG 44 HG3 0.11 0.06 0.04 -0.04 1.67 1.84 2atvA1 HIS 45 H 0.17 0.69 0.36 -0.55 8.41 9.09 2atvA1 HIS 45 HA 0.02 0.10 0.76 -0.75 4.63 4.75 2atvA1 HIS 45 HB2 0.03 0.01 -0.28 -0.04 3.26 2.98 2atvA1 HIS 45 HB3 0.12 -0.04 -0.04 -0.04 3.20 3.19 2atvA1 HIS 45 HD2 0.17 -0.07 -0.31 -0.04 6.97 6.71 2atvA1 HIS 45 HE1 -0.24 0.07 0.06 -0.04 7.75 7.59 2atvA1 GLN 46 H -0.34 0.19 0.18 -0.55 8.47 7.95 2atvA1 GLN 46 HA -0.07 0.40 1.12 -0.75 4.36 5.06 2atvA1 GLN 46 HB2 -0.14 -0.03 0.11 -0.04 2.15 2.04 2atvA1 GLN 46 HB3 -0.09 0.00 -0.06 -0.04 2.02 1.83 2atvA1 GLN 46 HG2 -0.03 0.04 -0.07 -0.04 2.40 2.29 2atvA1 GLN 46 HG3 -0.04 -0.07 -0.14 -0.04 2.39 2.10 2atvA1 GLN 46 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 2atvA1 GLN 46 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2atvA1 ALA 47 H -0.06 0.64 0.32 -0.55 8.40 8.75 2atvA1 ALA 47 HA -0.08 0.12 0.76 -0.75 4.34 4.38 2atvA1 ALA 47 HB3 0.10 0.02 -0.11 -0.04 1.41 1.39 2atvA1 THR 48 H -0.04 0.14 0.09 -0.55 8.28 7.92 2atvA1 THR 48 HA -0.08 0.20 0.65 -0.75 4.39 4.41 2atvA1 THR 48 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 2atvA1 THR 48 HG23 -0.03 0.00 -0.36 -0.04 1.22 0.79 2atvA1 ILE 49 H -0.13 0.90 0.19 -0.55 8.25 8.66 2atvA1 ILE 49 HA -0.27 0.07 0.78 -0.75 4.18 4.00 2atvA1 ILE 49 HB -0.16 0.06 0.06 -0.04 1.89 1.81 2atvA1 ILE 49 HG12 -1.33 -0.03 -0.13 -0.04 1.49 -0.04 2atvA1 ILE 49 HG13 -0.49 -0.01 -0.51 -0.04 1.21 0.16 2atvA1 ILE 49 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.64 2atvA1 ILE 49 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.63 2atvA1 ASP 50 H -0.03 0.11 0.02 -0.55 8.40 7.94 2atvA1 ASP 50 HA 0.00 0.02 0.28 -0.75 4.63 4.18 2atvA1 ASP 50 HB2 -0.02 0.15 0.14 -0.04 2.71 2.94 2atvA1 ASP 50 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 2atvA1 ASP 51 H -0.02 0.11 0.21 -0.55 8.40 8.15 2atvA1 ASP 51 HA -0.01 0.08 0.53 -0.75 4.63 4.48 2atvA1 GLU 52 H -0.04 0.31 0.05 -0.55 8.60 8.38 2atvA1 GLU 52 HA -0.03 0.11 0.21 -0.75 4.29 3.84 2atvA1 GLU 52 HB2 -0.03 0.09 0.04 -0.04 2.09 2.14 2atvA1 GLU 52 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 2atvA1 VAL 53 H -0.03 0.11 0.14 -0.55 8.24 7.91 2atvA1 VAL 53 HA -0.06 0.16 0.69 -0.75 4.13 4.17 2atvA1 VAL 53 HB -0.04 -0.02 0.00 -0.04 2.12 2.02 2atvA1 VAL 53 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.95 2atvA1 VAL 53 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.59 2atvA1 VAL 54 H -0.06 0.77 0.41 -0.55 8.24 8.80 2atvA1 VAL 54 HA -0.03 0.19 0.91 -0.75 4.13 4.45 2atvA1 VAL 54 HB -0.06 -0.03 0.12 -0.04 2.12 2.12 2atvA1 VAL 54 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2atvA1 VAL 54 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 2atvA1 SER 55 H -0.00 0.27 0.18 -0.55 8.46 8.35 2atvA1 SER 55 HA 0.01 0.19 0.99 -0.75 4.49 4.93 2atvA1 SER 55 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 2atvA1 SER 55 HB3 0.03 0.01 -0.01 -0.04 3.93 3.91 2atvA1 MET 56 H 0.10 0.70 0.45 -0.55 8.47 9.17 2atvA1 MET 56 HA 0.06 0.27 1.05 -0.75 4.52 5.15 2atvA1 MET 56 HB2 0.11 0.06 0.06 -0.04 2.15 2.33 2atvA1 MET 56 HB3 0.11 -0.02 -0.10 -0.04 2.03 1.97 2atvA1 MET 56 HG2 0.26 0.23 0.12 -0.04 2.63 3.20 2atvA1 MET 56 HG3 0.24 -0.07 -0.16 -0.04 2.56 2.53 2atvA1 MET 56 HE3 0.21 0.02 -0.18 -0.04 2.10 2.11 2atvA1 GLU 57 H 0.10 0.73 0.39 -0.55 8.60 9.27 2atvA1 GLU 57 HA 0.19 0.28 0.95 -0.75 4.29 4.97 2atvA1 GLU 57 HB2 0.30 0.01 0.13 -0.04 2.09 2.50 2atvA1 GLU 57 HB3 0.47 -0.03 -0.06 -0.04 1.99 2.33 2atvA1 GLU 57 HG2 0.17 -0.01 -0.04 -0.04 2.34 2.42 2atvA1 GLU 57 HG3 0.16 -0.02 -0.18 -0.04 2.34 2.26 2atvA1 ILE 58 H 0.22 0.66 0.32 -0.55 8.25 8.90 2atvA1 ILE 58 HA 0.22 0.31 1.07 -0.75 4.18 5.03 2atvA1 ILE 58 HB 0.17 -0.06 0.10 -0.04 1.89 2.06 2atvA1 ILE 58 HG12 0.12 0.02 -0.17 -0.04 1.49 1.41 2atvA1 ILE 58 HG13 0.15 -0.05 -0.46 -0.04 1.21 0.81 2atvA1 ILE 58 HG23 0.11 -0.02 -0.25 -0.04 0.93 0.73 2atvA1 ILE 58 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2atvA1 LEU 59 H 0.22 0.82 0.43 -0.55 8.37 9.30 2atvA1 LEU 59 HA -0.09 0.17 0.95 -0.75 4.35 4.62 2atvA1 LEU 59 HB2 -0.46 0.02 0.03 -0.04 1.64 1.19 2atvA1 LEU 59 HB3 0.02 0.02 0.27 -0.04 1.64 1.92 2atvA1 LEU 59 HG -0.35 -0.07 -0.41 -0.04 1.64 0.77 2atvA1 LEU 59 HD13 -0.45 0.02 -0.18 -0.04 0.93 0.29 2atvA1 LEU 59 HD23 -0.73 0.00 -0.06 -0.04 0.89 0.07 2atvA1 ASP 60 H -0.02 0.75 0.34 -0.55 8.40 8.93 2atvA1 ASP 60 HA -0.01 0.04 0.73 -0.75 4.63 4.63 2atvA1 ASP 60 HB2 0.15 -0.02 0.02 -0.04 2.71 2.82 2atvA1 ASP 60 HB3 0.12 0.00 0.26 -0.04 2.70 3.03 2atvA1 THR 61 H -0.16 0.35 0.22 -0.55 8.28 8.14 2atvA1 THR 61 HA -0.13 0.03 0.47 -0.75 4.39 4.00 2atvA1 THR 61 HB -0.04 -0.01 0.01 -0.04 4.32 4.24 2atvA1 THR 61 HG23 -0.59 -0.00 -0.04 -0.04 1.22 0.54 2atvA1 ALA 62 H 0.03 0.05 0.07 -0.55 8.40 8.01 2atvA1 ALA 62 HA 0.06 0.19 0.96 -0.75 4.34 4.79 2atvA1 ALA 62 HB3 0.04 0.05 -0.23 -0.04 1.41 1.23 2atvA1 GLY 63 H 0.06 0.11 0.14 -0.55 8.43 8.20 2atvA1 GLY 63 HA2 0.06 0.02 0.58 -0.51 4.01 4.17 2atvA1 GLY 63 HA3 0.06 0.01 0.38 -0.51 4.01 3.96 2atvA1 GLN 64 H 0.08 0.09 0.20 -0.55 8.47 8.28 2atvA1 GLN 64 HA 0.17 0.24 0.73 -0.75 4.36 4.74 2atvA1 GLN 64 HB2 0.08 -0.07 0.09 -0.04 2.15 2.20 2atvA1 GLN 64 HB3 0.11 0.00 0.11 -0.04 2.02 2.20 2atvA1 GLN 64 HG2 0.11 0.14 -0.05 -0.04 2.40 2.56 2atvA1 GLN 64 HG3 0.11 -0.10 -0.11 -0.04 2.39 2.25 2atvA1 GLN 64 HE21 0.16 -0.04 -0.13 -0.04 6.97 6.93 2atvA1 GLN 64 HE22 0.12 0.17 -0.53 -0.04 7.69 7.41 2atvA1 GLU 65 H 0.07 -0.01 -0.21 -0.55 8.60 7.90 2atvA1 GLU 65 HA 0.03 0.07 0.31 -0.75 4.29 3.95 2atvA1 GLU 65 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.02 2atvA1 GLU 65 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 2atvA1 GLU 65 HG2 0.03 0.07 0.01 -0.04 2.34 2.40 2atvA1 GLU 65 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 2atvA1 ASP 66 H 0.01 0.13 0.13 -0.55 8.40 8.13 2atvA1 THR 67 H 0.02 0.23 0.25 -0.55 8.28 8.23 2atvA1 THR 67 HA 0.00 0.27 0.85 -0.75 4.39 4.75 2atvA1 THR 67 HB -0.00 -0.10 0.15 -0.04 4.32 4.32 2atvA1 THR 67 HG23 0.01 0.03 -0.31 -0.04 1.22 0.91 2atvA1 ILE 68 H -0.01 0.20 0.16 -0.55 8.25 8.06 2atvA1 ILE 68 HA -0.01 0.18 0.59 -0.75 4.18 4.18 2atvA1 ILE 68 HB -0.01 0.08 0.05 -0.04 1.89 1.97 2atvA1 ILE 68 HG12 -0.01 -0.11 0.16 -0.04 1.49 1.48 2atvA1 ILE 68 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 2atvA1 ILE 68 HG23 -0.00 0.03 0.05 -0.04 0.93 0.96 2atvA1 ILE 68 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2atvA1 GLN 69 H -0.03 0.06 -0.06 -0.55 8.47 7.88 2atvA1 GLN 69 HA -0.13 0.15 0.51 -0.75 4.36 4.13 2atvA1 GLN 69 HB2 -0.06 0.03 0.09 -0.04 2.15 2.17 2atvA1 GLN 69 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.93 2atvA1 ARG 70 H -0.02 0.01 -0.25 -0.55 8.46 7.65 2atvA1 ARG 70 HA 0.12 0.08 0.46 -0.75 4.34 4.25 2atvA1 ARG 70 HB2 0.09 0.04 0.12 -0.04 1.90 2.11 2atvA1 ARG 70 HB3 0.04 0.03 0.09 -0.04 1.80 1.93 2atvA1 ARG 70 HG2 0.18 -0.00 -0.06 -0.04 1.67 1.75 2atvA1 ARG 70 HG3 0.39 -0.00 0.01 -0.04 1.67 2.02 2atvA1 ARG 70 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 2atvA1 ARG 70 HD3 0.10 0.15 -0.25 -0.04 3.22 3.18 2atvA1 GLU 71 H 0.00 0.36 -0.18 -0.55 8.60 8.24 2atvA1 GLU 71 HA 0.03 0.07 0.48 -0.75 4.29 4.12 2atvA1 GLY 72 H -0.02 0.40 -0.23 -0.55 8.43 8.04 2atvA1 GLY 72 HA2 0.08 0.06 0.48 -0.51 4.01 4.12 2atvA1 GLY 72 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2atvA1 HIS 73 H -0.01 0.41 -0.16 -0.55 8.41 8.11 2atvA1 HIS 73 HA 0.20 0.01 0.40 -0.75 4.63 4.49 2atvA1 HIS 73 HB2 0.35 0.17 0.12 -0.04 3.26 3.86 2atvA1 HIS 73 HB3 0.31 -0.05 -0.04 -0.04 3.20 3.38 2atvA1 HIS 73 HD2 0.13 -0.03 -0.05 -0.04 6.97 6.98 2atvA1 HIS 73 HE1 -0.11 -0.02 -0.07 -0.04 7.75 7.51 2atvA1 MET 74 H 0.31 0.38 -0.25 -0.55 8.47 8.36 2atvA1 MET 74 HA 0.57 0.00 0.41 -0.75 4.52 4.74 2atvA1 MET 74 HB2 0.08 0.08 0.12 -0.04 2.15 2.39 2atvA1 MET 74 HB3 -0.04 0.02 -0.01 -0.04 2.03 1.97 2atvA1 MET 74 HG2 -0.17 -0.06 -0.06 -0.04 2.63 2.30 2atvA1 MET 74 HG3 0.12 0.15 0.01 -0.04 2.56 2.80 2atvA1 MET 74 HE3 -0.63 -0.02 -0.08 -0.04 2.10 1.33 2atvA1 ARG 75 H 0.22 0.39 -0.17 -0.55 8.46 8.34 2atvA1 ARG 75 HA 0.15 0.13 0.46 -0.75 4.34 4.33 2atvA1 ARG 75 HB2 0.16 0.00 0.14 -0.04 1.90 2.16 2atvA1 ARG 75 HB3 0.12 -0.04 0.01 -0.04 1.80 1.85 2atvA1 ARG 75 HG2 0.08 0.09 0.01 -0.04 1.67 1.80 2atvA1 ARG 75 HG3 0.09 0.14 0.04 -0.04 1.67 1.90 2atvA1 ARG 75 HD2 0.07 -0.09 -0.03 -0.04 3.22 3.12 2atvA1 ARG 75 HD3 0.06 0.01 -0.00 -0.04 3.22 3.25 2atvA1 TRP 76 H 0.45 0.30 -0.27 -0.55 7.97 7.90 2atvA1 TRP 76 HA 0.08 0.01 0.43 -0.75 4.62 4.39 2atvA1 TRP 76 HB2 0.11 -0.04 0.06 -0.04 3.23 3.32 2atvA1 TRP 76 HB3 0.16 0.06 0.14 -0.04 3.23 3.55 2atvA1 TRP 76 HD1 0.05 -0.01 -0.02 -0.04 7.22 7.21 2atvA1 TRP 76 HE1 0.03 -0.04 -0.06 -0.04 10.20 10.09 2atvA1 TRP 76 HE3 0.08 0.19 -0.16 -0.04 7.59 7.66 2atvA1 TRP 76 HZ2 0.01 -0.04 -0.10 -0.04 7.44 7.26 2atvA1 TRP 76 HZ3 -0.05 0.05 -0.25 -0.04 7.13 6.83 2atvA1 TRP 76 HH2 -0.01 0.01 -0.23 -0.04 7.19 6.91 2atvA1 GLY 77 H 0.49 0.36 -0.20 -0.55 8.43 8.53 2atvA1 GLY 77 HA2 -0.64 -0.11 0.27 -0.51 4.01 3.03 2atvA1 GLY 77 HA3 -0.14 -0.06 0.20 -0.51 4.01 3.51 2atvA1 GLU 78 H -0.50 0.49 0.41 -0.55 8.60 8.45 2atvA1 GLU 78 HA -0.11 0.25 0.95 -0.75 4.29 4.62 2atvA1 GLU 78 HB2 -0.25 -0.08 0.24 -0.04 2.09 1.96 2atvA1 GLU 78 HB3 -0.13 -0.03 0.09 -0.04 1.99 1.88 2atvA1 GLU 78 HG2 -0.14 0.07 0.05 -0.04 2.34 2.28 2atvA1 GLU 78 HG3 -0.32 0.07 0.03 -0.04 2.34 2.08 2atvA1 GLY 79 H -0.46 0.40 0.45 -0.55 8.43 8.28 2atvA1 GLY 79 HA2 -0.12 0.37 0.84 -0.51 4.01 4.58 2atvA1 GLY 79 HA3 -0.17 -0.08 0.34 -0.51 4.01 3.59 2atvA1 PHE 80 H 0.11 0.49 0.36 -0.55 8.34 8.75 2atvA1 PHE 80 HA 0.11 0.24 1.13 -0.75 4.62 5.35 2atvA1 PHE 80 HB2 0.08 0.01 0.06 -0.04 3.15 3.26 2atvA1 PHE 80 HB3 0.20 -0.05 -0.05 -0.04 3.06 3.11 2atvA1 PHE 80 HD2 0.27 0.06 -0.10 -0.04 7.28 7.47 2atvA1 PHE 80 HE2 0.23 0.05 -0.16 -0.04 7.38 7.45 2atvA1 PHE 80 HZ 0.13 0.49 -0.03 -0.04 7.32 7.87 2atvA1 VAL 81 H 0.16 0.63 0.39 -0.55 8.24 8.88 2atvA1 VAL 81 HA 0.04 0.17 1.01 -0.75 4.13 4.59 2atvA1 VAL 81 HB -0.01 -0.08 0.16 -0.04 2.12 2.15 2atvA1 VAL 81 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 2atvA1 VAL 81 HG23 -0.28 0.01 -0.16 -0.04 0.95 0.48 2atvA1 LEU 82 H 0.12 0.73 0.29 -0.55 8.37 8.96 2atvA1 LEU 82 HA 0.19 0.17 0.96 -0.75 4.35 4.91 2atvA1 LEU 82 HB2 0.13 0.01 0.18 -0.04 1.64 1.92 2atvA1 LEU 82 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.67 2atvA1 LEU 82 HG 0.13 0.07 -0.12 -0.04 1.64 1.67 2atvA1 LEU 82 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 2atvA1 LEU 82 HD23 0.16 0.00 -0.24 -0.04 0.89 0.77 2atvA1 VAL 83 H 0.15 0.66 0.37 -0.55 8.24 8.87 2atvA1 VAL 83 HA 0.07 0.26 0.95 -0.75 4.13 4.66 2atvA1 VAL 83 HB 0.07 -0.02 0.04 -0.04 2.12 2.17 2atvA1 VAL 83 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.65 2atvA1 VAL 83 HG23 0.02 0.01 -0.20 -0.04 0.95 0.75 2atvA1 TYR 84 H -0.03 0.62 0.41 -0.55 8.29 8.74 2atvA1 TYR 84 HA 0.10 0.12 0.51 -0.75 4.56 4.53 2atvA1 TYR 84 HB2 0.18 -0.13 -0.15 -0.04 3.06 2.93 2atvA1 TYR 84 HB3 0.15 0.17 -0.11 -0.04 2.98 3.15 2atvA1 TYR 84 HD2 0.18 0.08 -0.29 -0.04 7.15 7.09 2atvA1 TYR 84 HE2 0.22 0.01 -0.21 -0.04 6.85 6.83 2atvA1 ASP 85 H 0.28 0.21 0.14 -0.55 8.40 8.48 2atvA1 ASP 85 HA -0.01 0.23 0.80 -0.75 4.63 4.89 2atvA1 ASP 85 HB2 0.07 0.06 0.03 -0.04 2.71 2.83 2atvA1 ASP 85 HB3 0.12 -0.03 0.18 -0.04 2.70 2.92 2atvA1 ILE 86 H -0.02 0.67 0.19 -0.55 8.25 8.54 2atvA1 ILE 86 HA 0.22 0.07 0.26 -0.75 4.18 3.98 2atvA1 ILE 86 HB 0.06 0.06 0.09 -0.04 1.89 2.06 2atvA1 ILE 86 HG12 -0.02 0.06 -0.37 -0.04 1.49 1.12 2atvA1 ILE 86 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.94 2atvA1 ILE 86 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2atvA1 ILE 86 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.62 2atvA1 THR 87 H 0.06 0.06 -0.42 -0.55 8.28 7.43 2atvA1 THR 87 HA 0.04 0.17 0.86 -0.75 4.39 4.71 2atvA1 THR 87 HB 0.04 0.17 0.15 -0.04 4.32 4.63 2atvA1 THR 87 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.04 2atvA1 ASP 88 H 0.11 0.52 -0.29 -0.55 8.40 8.19 2atvA1 ASP 88 HA 0.06 0.19 0.93 -0.75 4.63 5.07 2atvA1 ASP 88 HB2 0.07 0.11 -0.13 -0.04 2.71 2.72 2atvA1 ASP 88 HB3 0.11 -0.04 0.17 -0.04 2.70 2.90 2atvA1 ARG 89 H 0.05 0.29 0.08 -0.55 8.46 8.34 2atvA1 ARG 89 HA 0.07 0.08 0.26 -0.75 4.34 3.99 2atvA1 ARG 89 HB2 0.02 0.10 0.06 -0.04 1.90 2.03 2atvA1 ARG 89 HB3 0.04 0.00 0.11 -0.04 1.80 1.92 2atvA1 ARG 89 HG2 0.05 0.02 -0.10 -0.04 1.67 1.60 2atvA1 ARG 89 HG3 0.10 -0.07 0.03 -0.04 1.67 1.69 2atvA1 ARG 89 HD2 -0.00 0.09 0.00 -0.04 3.22 3.26 2atvA1 ARG 89 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 2atvA1 GLY 90 H 0.07 0.12 -0.11 -0.55 8.43 7.96 2atvA1 GLY 90 HA2 0.06 0.11 0.38 -0.51 4.01 4.05 2atvA1 GLY 90 HA3 0.06 0.08 0.28 -0.51 4.01 3.92 2atvA1 SER 91 H 0.11 0.16 -0.26 -0.55 8.46 7.93 2atvA1 SER 91 HA 0.10 0.07 0.54 -0.75 4.49 4.44 2atvA1 SER 91 HB2 0.16 -0.02 0.18 -0.04 3.95 4.23 2atvA1 SER 91 HB3 0.12 0.02 0.12 -0.04 3.93 4.15 2atvA1 PHE 92 H 0.22 0.34 -0.17 -0.55 8.34 8.17 2atvA1 PHE 92 HA -0.28 0.03 0.52 -0.75 4.62 4.13 2atvA1 PHE 92 HB2 -0.24 -0.04 0.05 -0.04 3.15 2.88 2atvA1 PHE 92 HB3 -0.12 0.20 0.17 -0.04 3.06 3.27 2atvA1 PHE 92 HD2 -1.08 0.00 -0.08 -0.04 7.28 6.09 2atvA1 PHE 92 HE2 -0.28 0.01 -0.09 -0.04 7.38 6.97 2atvA1 PHE 92 HZ -0.19 0.17 -0.18 -0.04 7.32 7.07 2atvA1 GLU 93 H 0.07 0.41 -0.13 -0.55 8.60 8.41 2atvA1 GLU 93 HA -0.19 0.05 0.46 -0.75 4.29 3.87 2atvA1 GLU 93 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 2atvA1 GLU 93 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2atvA1 GLU 93 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 2atvA1 GLU 93 HG3 0.12 0.04 0.02 -0.04 2.34 2.48 2atvA1 GLU 94 H -0.02 0.25 -0.45 -0.55 8.60 7.84 2atvA1 GLU 94 HA -0.03 0.12 0.63 -0.75 4.29 4.26 2atvA1 GLU 94 HB2 0.03 0.07 0.10 -0.04 2.09 2.26 2atvA1 GLU 94 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 2atvA1 GLU 94 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2atvA1 GLU 94 HG3 0.04 0.26 0.13 -0.04 2.34 2.73 2atvA1 VAL 95 H -0.15 0.36 -0.36 -0.55 8.24 7.54 2atvA1 VAL 95 HA -0.03 0.02 0.26 -0.75 4.13 3.63 2atvA1 VAL 95 HB -0.29 0.11 0.09 -0.04 2.12 1.98 2atvA1 VAL 95 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.64 2atvA1 VAL 95 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2atvA1 LEU 96 H -0.19 0.17 -0.09 -0.55 8.37 7.72 2atvA1 LEU 96 HA -0.10 0.09 0.44 -0.75 4.35 4.02 2atvA1 LEU 96 HB2 -0.17 -0.02 0.08 -0.04 1.64 1.49 2atvA1 LEU 96 HB3 -0.12 0.06 0.05 -0.04 1.64 1.59 2atvA1 LEU 96 HG -0.08 -0.01 -0.10 -0.04 1.64 1.42 2atvA1 LEU 96 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 2atvA1 LEU 96 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 2atvA1 PRO 97 HA -0.07 0.06 0.49 -0.51 4.44 4.41 2atvA1 PRO 97 HB2 -0.05 0.07 -0.01 -0.04 2.28 2.25 2atvA1 PRO 97 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 2atvA1 PRO 97 HG2 -0.05 0.07 0.08 -0.04 2.03 2.08 2atvA1 PRO 97 HG3 -0.05 0.02 0.04 -0.04 2.03 1.99 2atvA1 PRO 97 HD2 -0.09 0.02 -0.44 -0.04 3.68 3.13 2atvA1 PRO 97 HD3 -0.09 0.08 0.05 -0.04 3.65 3.64 2atvA1 LEU 98 H -0.08 0.40 -0.29 -0.55 8.37 7.86 2atvA1 LEU 98 HA -0.14 0.01 0.48 -0.75 4.35 3.93 2atvA1 LEU 98 HB2 -0.07 0.21 0.19 -0.04 1.64 1.93 2atvA1 LEU 98 HB3 -0.15 -0.02 -0.08 -0.04 1.64 1.35 2atvA1 LEU 98 HG -0.06 0.04 0.04 -0.04 1.64 1.63 2atvA1 LEU 98 HD13 0.05 -0.04 -0.09 -0.04 0.93 0.81 2atvA1 LEU 98 HD23 -0.27 -0.01 -0.01 -0.04 0.89 0.56 2atvA1 LYS 99 H -0.09 0.50 -0.07 -0.55 8.42 8.20 2atvA1 LYS 99 HA -0.12 0.01 0.42 -0.75 4.32 3.87 2atvA1 LYS 99 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.82 2atvA1 LYS 99 HB3 -0.07 0.14 0.18 -0.04 1.79 1.99 2atvA1 LYS 99 HG2 -0.05 0.04 -0.03 -0.04 1.46 1.38 2atvA1 LYS 99 HG3 -0.06 -0.01 -0.30 -0.04 1.46 1.05 2atvA1 LYS 99 HD2 -0.06 -0.10 0.02 -0.04 1.69 1.51 2atvA1 LYS 99 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 2atvA1 LYS 99 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2atvA1 LYS 99 HE3 -0.02 0.09 0.04 -0.04 2.99 3.06 2atvA1 ASN 100 H -0.08 0.48 -0.19 -0.55 8.53 8.19 2atvA1 ASN 100 HA -0.06 0.04 0.40 -0.75 4.76 4.39 2atvA1 ASN 100 HB2 -0.06 0.11 0.12 -0.04 2.88 3.00 2atvA1 ASN 100 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.65 2atvA1 ASN 100 HD21 -0.05 -0.05 -0.10 -0.04 7.03 6.79 2atvA1 ASN 100 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.56 2atvA1 ILE 101 H -0.10 0.43 -0.21 -0.55 8.25 7.81 2atvA1 ILE 101 HA -0.08 0.02 0.54 -0.75 4.18 3.91 2atvA1 ILE 101 HB -0.16 0.14 0.16 -0.04 1.89 1.99 2atvA1 ILE 101 HG12 -0.08 0.21 0.10 -0.04 1.49 1.68 2atvA1 ILE 101 HG13 -0.09 -0.08 0.01 -0.04 1.21 1.00 2atvA1 ILE 101 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.65 2atvA1 ILE 101 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 2atvA1 LEU 102 H -0.18 0.55 -0.06 -0.55 8.37 8.13 2atvA1 LEU 102 HA -0.22 0.01 0.39 -0.75 4.35 3.77 2atvA1 LEU 102 HB2 -0.22 0.08 0.16 -0.04 1.64 1.61 2atvA1 LEU 102 HB3 -0.32 0.02 -0.05 -0.04 1.64 1.25 2atvA1 LEU 102 HG -0.44 0.01 -0.02 -0.04 1.64 1.15 2atvA1 LEU 102 HD13 -0.41 -0.03 -0.15 -0.04 0.93 0.31 2atvA1 LEU 102 HD23 -0.98 -0.00 -0.05 -0.04 0.89 -0.19 2atvA1 ASP 103 H -0.10 0.67 -0.10 -0.55 8.40 8.32 2atvA1 ASP 103 HA -0.05 0.03 0.34 -0.75 4.63 4.20 2atvA1 ASP 103 HB2 -0.05 0.09 0.10 -0.04 2.71 2.81 2atvA1 ASP 103 HB3 -0.03 -0.04 -0.07 -0.04 2.70 2.52 2atvA1 GLU 104 H -0.06 0.38 -0.28 -0.55 8.60 8.09 2atvA1 GLU 104 HA -0.03 0.01 0.53 -0.75 4.29 4.05 2atvA1 GLU 104 HB2 -0.04 0.03 0.15 -0.04 2.09 2.20 2atvA1 GLU 104 HB3 -0.04 0.10 0.13 -0.04 1.99 2.13 2atvA1 ILE 105 H -0.05 0.41 -0.15 -0.55 8.25 7.91 2atvA1 ILE 105 HA -0.01 -0.00 0.50 -0.75 4.18 3.92 2atvA1 ILE 105 HB -0.05 0.07 0.11 -0.04 1.89 1.97 2atvA1 ILE 105 HG12 -0.01 -0.07 0.00 -0.04 1.49 1.37 2atvA1 ILE 105 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 2atvA1 ILE 105 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 2atvA1 ILE 105 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.67 2atvA1 LYS 106 H -0.03 0.58 -0.05 -0.55 8.42 8.36 2atvA1 LYS 106 HA 0.03 0.11 0.54 -0.75 4.32 4.25 2atvA1 LYS 106 HB2 0.00 0.01 -0.07 -0.04 1.87 1.77 2atvA1 LYS 106 HB3 0.04 -0.03 -0.09 -0.04 1.79 1.66 2atvA1 LYS 106 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 2atvA1 LYS 106 HG3 0.10 -0.11 -0.08 -0.04 1.46 1.32 2atvA1 LYS 106 HD2 0.08 -0.03 -0.00 -0.04 1.69 1.70 2atvA1 LYS 106 HD3 0.08 -0.04 -0.22 -0.04 1.68 1.46 2atvA1 LYS 106 HE2 0.35 -0.01 -0.00 -0.04 2.99 3.29 2atvA1 LYS 106 HE3 0.29 -0.10 0.01 -0.04 2.99 3.16 2atvA1 LYS 107 H -0.01 0.19 -0.45 -0.55 8.42 7.60 2atvA1 LYS 107 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 2atvA1 LYS 107 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 2atvA1 LYS 107 HB3 -0.00 0.13 0.07 -0.04 1.79 1.94 2atvA1 LYS 107 HG2 -0.00 -0.01 -0.21 -0.04 1.46 1.20 2atvA1 LYS 107 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2atvA1 LYS 107 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2atvA1 LYS 107 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2atvA1 LYS 107 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2atvA1 LYS 107 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2atvA1 PRO 108 HA -0.00 0.01 0.34 -0.51 4.44 4.27 2atvA1 PRO 108 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 2atvA1 PRO 108 HB3 0.00 -0.04 0.10 -0.04 2.02 2.05 2atvA1 PRO 108 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 2atvA1 PRO 108 HG3 0.00 -0.04 0.09 -0.04 2.03 2.04 2atvA1 PRO 108 HD2 0.01 0.14 0.24 -0.04 3.68 4.02 2atvA1 PRO 108 HD3 0.01 0.05 0.33 -0.04 3.65 4.00 2atvA1 LYS 109 H 0.01 0.52 0.11 -0.55 8.42 8.50 2atvA1 LYS 109 HA 0.01 -0.01 0.62 -0.75 4.32 4.18 2atvA1 LYS 109 HB2 0.02 0.21 0.09 -0.04 1.87 2.15 2atvA1 LYS 109 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 2atvA1 ASN 110 H 0.01 0.07 0.16 -0.55 8.53 8.22 2atvA1 ASN 110 HA 0.01 0.08 0.69 -0.75 4.76 4.78 2atvA1 ASN 110 HB2 0.01 -0.05 0.14 -0.04 2.88 2.95 2atvA1 ASN 110 HB3 0.02 0.09 -0.09 -0.04 2.79 2.77 2atvA1 ASN 110 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2atvA1 ASN 110 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2atvA1 VAL 111 H 0.02 0.08 0.12 -0.55 8.24 7.90 2atvA1 VAL 111 HA 0.09 0.15 0.51 -0.75 4.13 4.13 2atvA1 VAL 111 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 2atvA1 VAL 111 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 2atvA1 VAL 111 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 2atvA1 THR 112 H 0.17 0.30 0.18 -0.55 8.28 8.38 2atvA1 THR 112 HA 0.07 0.14 0.91 -0.75 4.39 4.75 2atvA1 THR 112 HB 0.05 0.20 0.35 -0.04 4.32 4.87 2atvA1 THR 112 HG23 0.02 -0.05 -0.10 -0.04 1.22 1.05 2atvA1 LEU 113 H 0.08 0.35 0.23 -0.55 8.37 8.48 2atvA1 LEU 113 HA 0.15 0.15 0.98 -0.75 4.35 4.87 2atvA1 LEU 113 HB2 0.16 -0.00 0.07 -0.04 1.64 1.82 2atvA1 LEU 113 HB3 0.16 0.00 -0.43 -0.04 1.64 1.33 2atvA1 LEU 113 HG 0.07 -0.06 -0.41 -0.04 1.64 1.20 2atvA1 LEU 113 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2atvA1 LEU 113 HD23 0.04 0.05 -0.13 -0.04 0.89 0.81 2atvA1 ILE 114 H 0.09 0.55 0.45 -0.55 8.25 8.78 2atvA1 ILE 114 HA 0.10 0.19 0.64 -0.75 4.18 4.35 2atvA1 ILE 114 HB 0.21 0.02 0.02 -0.04 1.89 2.10 2atvA1 ILE 114 HG12 -0.05 0.07 0.01 -0.04 1.49 1.48 2atvA1 ILE 114 HG13 -0.00 -0.11 -0.11 -0.04 1.21 0.94 2atvA1 ILE 114 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 2atvA1 ILE 114 HD13 -0.23 -0.00 -0.18 -0.04 0.88 0.43 2atvA1 LEU 115 H 0.16 0.70 0.28 -0.55 8.37 8.96 2atvA1 LEU 115 HA 0.19 0.25 1.00 -0.75 4.35 5.03 2atvA1 LEU 115 HB2 0.17 0.05 -0.04 -0.04 1.64 1.78 2atvA1 LEU 115 HB3 0.36 -0.00 0.14 -0.04 1.64 2.09 2atvA1 LEU 115 HG 0.65 -0.10 -0.29 -0.04 1.64 1.87 2atvA1 LEU 115 HD13 0.29 0.04 -0.06 -0.04 0.93 1.16 2atvA1 LEU 115 HD23 0.15 0.00 -0.11 -0.04 0.89 0.89 2atvA1 VAL 116 H 0.16 0.75 0.31 -0.55 8.24 8.91 2atvA1 VAL 116 HA -0.02 0.31 1.03 -0.75 4.13 4.70 2atvA1 VAL 116 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 2atvA1 VAL 116 HG13 -0.11 -0.03 -0.29 -0.04 0.97 0.49 2atvA1 VAL 116 HG23 -0.06 0.00 -0.31 -0.04 0.95 0.54 2atvA1 GLY 117 H -0.20 0.65 0.31 -0.55 8.43 8.64 2atvA1 GLY 117 HA2 -1.15 0.13 0.87 -0.51 4.01 3.35 2atvA1 GLY 117 HA3 -0.46 -0.02 0.37 -0.51 4.01 3.39 2atvA1 ASN 118 H -0.28 0.81 0.32 -0.55 8.53 8.84 2atvA1 ASN 118 HA -0.11 0.14 0.69 -0.75 4.76 4.72 2atvA1 ASN 118 HB2 -0.10 0.03 -0.02 -0.04 2.88 2.76 2atvA1 ASN 118 HB3 -0.08 0.24 0.12 -0.04 2.79 3.04 2atvA1 ASN 118 HD21 -0.09 -0.18 0.11 -0.04 7.03 6.83 2atvA1 ASN 118 HD22 -0.05 0.60 0.27 -0.04 7.74 8.53 2atvA1 LYS 119 H -0.06 0.00 0.34 -0.55 8.42 8.16 2atvA1 LYS 119 HA -0.02 -0.11 0.44 -0.75 4.32 3.89 2atvA1 LYS 119 HB2 -0.01 0.08 0.28 -0.04 1.87 2.18 2atvA1 LYS 119 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 2atvA1 LYS 119 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.35 2atvA1 LYS 119 HG3 -0.01 0.11 -0.25 -0.04 1.46 1.27 2atvA1 LYS 119 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 2atvA1 LYS 119 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2atvA1 LYS 119 HE2 0.04 -0.10 -0.11 -0.04 2.99 2.78 2atvA1 LYS 119 HE3 0.03 0.10 -0.07 -0.04 2.99 3.01 2atvA1 ALA 120 H -0.05 0.55 0.08 -0.55 8.40 8.43 2atvA1 ALA 120 HA -0.03 0.13 0.26 -0.75 4.34 3.95 2atvA1 ALA 120 HB3 -0.04 0.01 -0.12 -0.04 1.41 1.22 2atvA1 ASP 121 H -0.02 -0.07 -0.37 -0.55 8.40 7.39 2atvA1 ASP 121 HA -0.04 0.16 0.51 -0.75 4.63 4.51 2atvA1 ASP 121 HB2 -0.02 0.12 0.08 -0.04 2.71 2.85 2atvA1 ASP 121 HB3 -0.01 -0.08 0.07 -0.04 2.70 2.64 2atvA1 LEU 122 H -0.02 0.51 -0.39 -0.55 8.37 7.93 2atvA1 LEU 122 HA -0.02 0.17 0.74 -0.75 4.35 4.49 2atvA1 LEU 122 HB2 0.01 0.12 0.12 -0.04 1.64 1.86 2atvA1 LEU 122 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 2atvA1 LEU 122 HG 0.01 -0.14 -0.04 -0.04 1.64 1.43 2atvA1 LEU 122 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 2atvA1 LEU 122 HD23 0.02 0.04 -0.10 -0.04 0.89 0.80 2atvA1 ASP 123 H -0.09 0.30 -0.57 -0.55 8.40 7.50 2atvA1 ASP 123 HA -0.02 0.03 0.29 -0.75 4.63 4.17 2atvA1 ASP 123 HB2 -0.09 0.12 0.10 -0.04 2.71 2.80 2atvA1 ASP 123 HB3 -0.25 0.01 0.02 -0.04 2.70 2.44 2atvA1 HIS 124 H -0.10 0.07 -0.34 -0.55 8.41 7.50 2atvA1 HIS 124 HA 0.01 0.14 0.49 -0.75 4.63 4.52 2atvA1 HIS 124 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 2atvA1 HIS 124 HB3 0.01 0.05 0.07 -0.04 3.20 3.28 2atvA1 HIS 124 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 2atvA1 HIS 124 HE1 0.00 0.01 -0.03 -0.04 7.75 7.70 2atvA1 SER 125 H 0.06 0.39 -0.28 -0.55 8.46 8.08 2atvA1 SER 125 HA 0.05 0.23 0.85 -0.75 4.49 4.87 2atvA1 SER 125 HB2 0.04 -0.00 0.19 -0.04 3.95 4.13 2atvA1 SER 125 HB3 0.05 -0.01 0.00 -0.04 3.93 3.93 2atvA1 ARG 126 H 0.04 0.28 -0.34 -0.55 8.46 7.89 2atvA1 ARG 126 HA 0.03 -0.04 0.31 -0.75 4.34 3.89 2atvA1 ARG 126 HB2 0.02 -0.06 0.08 -0.04 1.90 1.90 2atvA1 ARG 126 HB3 0.03 0.09 0.09 -0.04 1.80 1.96 2atvA1 ARG 126 HG2 0.00 -0.07 -0.47 -0.04 1.67 1.09 2atvA1 ARG 126 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 2atvA1 ARG 126 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 2atvA1 ARG 126 HD3 0.01 -0.14 -0.12 -0.04 3.22 2.94 2atvA1 GLN 127 H 0.02 0.54 0.51 -0.55 8.47 8.99 2atvA1 GLN 127 HA 0.00 0.21 0.84 -0.75 4.36 4.65 2atvA1 GLN 127 HB2 0.02 -0.12 -0.20 -0.04 2.15 1.81 2atvA1 GLN 127 HB3 0.00 -0.08 0.02 -0.04 2.02 1.91 2atvA1 GLN 127 HG2 0.02 0.05 -0.03 -0.04 2.40 2.39 2atvA1 GLN 127 HG3 0.03 0.23 -0.03 -0.04 2.39 2.58 2atvA1 GLN 127 HE21 0.03 -0.09 0.08 -0.04 6.97 6.94 2atvA1 GLN 127 HE22 0.02 0.07 0.05 -0.04 7.69 7.79 2atvA1 VAL 128 H -0.01 0.44 0.23 -0.55 8.24 8.35 2atvA1 VAL 128 HA -0.20 0.16 0.90 -0.75 4.13 4.24 2atvA1 VAL 128 HB -0.02 -0.05 0.09 -0.04 2.12 2.11 2atvA1 VAL 128 HG13 -0.91 0.04 -0.13 -0.04 0.97 -0.07 2atvA1 VAL 128 HG23 -0.22 -0.00 -0.19 -0.04 0.95 0.50 2atvA1 SER 129 H -0.12 0.15 0.09 -0.55 8.46 8.02 2atvA1 SER 129 HA -0.01 0.18 0.46 -0.75 4.49 4.36 2atvA1 SER 129 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2atvA1 SER 129 HB3 -0.04 0.16 0.08 -0.04 3.93 4.09 2atvA1 THR 130 H 0.03 0.22 0.17 -0.55 8.28 8.15 2atvA1 THR 130 HA 0.19 0.11 0.51 -0.75 4.39 4.45 2atvA1 THR 130 HB 0.07 -0.00 0.11 -0.04 4.32 4.45 2atvA1 THR 130 HG23 0.21 0.02 -0.06 -0.04 1.22 1.34 2atvA1 GLU 131 H 0.00 0.11 -0.11 -0.55 8.60 8.05 2atvA1 GLU 131 HA -0.02 0.11 0.41 -0.75 4.29 4.04 2atvA1 GLU 131 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 2atvA1 GLU 131 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 2atvA1 GLU 132 H -0.08 0.05 -0.31 -0.55 8.60 7.72 2atvA1 GLU 132 HA -0.05 0.10 0.45 -0.75 4.29 4.04 2atvA1 GLU 132 HB2 -0.28 0.09 0.03 -0.04 2.09 1.88 2atvA1 GLU 132 HB3 -0.16 0.05 -0.03 -0.04 1.99 1.80 2atvA1 GLU 132 HG2 -0.05 0.08 0.02 -0.04 2.34 2.35 2atvA1 GLU 132 HG3 -0.08 -0.11 0.05 -0.04 2.34 2.16 2atvA1 GLY 133 H -0.15 0.39 -0.26 -0.55 8.43 7.85 2atvA1 GLY 133 HA2 -0.03 0.04 0.46 -0.51 4.01 3.98 2atvA1 GLY 133 HA3 -0.47 0.05 0.22 -0.51 4.01 3.31 2atvA1 GLU 134 H -0.40 0.47 -0.12 -0.55 8.60 8.00 2atvA1 GLU 134 HA -0.44 0.04 0.43 -0.75 4.29 3.57 2atvA1 GLU 134 HB2 -0.10 0.09 0.17 -0.04 2.09 2.20 2atvA1 GLU 134 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.88 2atvA1 GLU 134 HG2 0.13 0.01 0.01 -0.04 2.34 2.45 2atvA1 GLU 134 HG3 0.05 0.04 0.00 -0.04 2.34 2.39 2atvA1 LYS 135 H -0.12 0.51 -0.13 -0.55 8.42 8.12 2atvA1 LYS 135 HA -0.06 0.05 0.46 -0.75 4.32 4.02 2atvA1 LYS 135 HB2 -0.03 0.05 0.15 -0.04 1.87 1.99 2atvA1 LYS 135 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2atvA1 LYS 135 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2atvA1 LYS 135 HG3 -0.04 0.10 0.06 -0.04 1.46 1.54 2atvA1 LYS 135 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 2atvA1 LYS 135 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2atvA1 LYS 135 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2atvA1 LYS 135 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2atvA1 LEU 136 H -0.07 0.46 -0.23 -0.55 8.37 7.99 2atvA1 LEU 136 HA -0.08 0.04 0.48 -0.75 4.35 4.04 2atvA1 LEU 136 HB2 -0.06 0.00 0.08 -0.04 1.64 1.63 2atvA1 LEU 136 HB3 -0.05 0.07 0.10 -0.04 1.64 1.72 2atvA1 LEU 136 HG -0.14 0.03 -0.28 -0.04 1.64 1.21 2atvA1 LEU 136 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 2atvA1 LEU 136 HD23 -0.67 -0.03 -0.06 -0.04 0.89 0.09 2atvA1 ALA 137 H -0.16 0.50 -0.19 -0.55 8.40 8.01 2atvA1 ALA 137 HA 0.00 -0.00 0.34 -0.75 4.34 3.92 2atvA1 ALA 137 HB3 0.01 0.09 -0.01 -0.04 1.41 1.45 2atvA1 THR 138 H -0.06 0.43 -0.24 -0.55 8.28 7.86 2atvA1 THR 138 HA -0.02 0.03 0.52 -0.75 4.39 4.17 2atvA1 THR 138 HB -0.04 0.16 0.19 -0.04 4.32 4.59 2atvA1 THR 138 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 2atvA1 GLU 139 H -0.04 0.44 -0.08 -0.55 8.60 8.37 2atvA1 GLU 139 HA -0.03 0.02 0.49 -0.75 4.29 4.02 2atvA1 GLU 139 HB2 -0.06 0.13 0.16 -0.04 2.09 2.29 2atvA1 GLU 139 HB3 -0.06 -0.05 -0.05 -0.04 1.99 1.80 2atvA1 GLU 139 HG2 -0.04 0.05 0.06 -0.04 2.34 2.37 2atvA1 GLU 139 HG3 -0.06 -0.08 0.01 -0.04 2.34 2.18 2atvA1 LEU 140 H -0.03 0.29 -0.46 -0.55 8.37 7.62 2atvA1 LEU 140 HA -0.03 0.12 0.77 -0.75 4.35 4.46 2atvA1 LEU 140 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 2atvA1 LEU 140 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 2atvA1 LEU 140 HG -0.05 0.14 -0.14 -0.04 1.64 1.54 2atvA1 LEU 140 HD13 0.00 -0.05 -0.20 -0.04 0.93 0.64 2atvA1 LEU 140 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 2atvA1 ALA 141 H -0.01 0.31 -0.28 -0.55 8.40 7.87 2atvA1 ALA 141 HA -0.00 -0.01 0.37 -0.75 4.34 3.95 2atvA1 ALA 141 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2atvA1 CYS 142 H 0.01 0.48 0.01 -0.55 8.50 8.46 2atvA1 CYS 142 HA 0.03 0.16 0.67 -0.75 4.58 4.68 2atvA1 CYS 142 HB2 0.06 0.14 0.16 -0.04 2.97 3.29 2atvA1 CYS 142 HB3 0.04 0.16 -0.26 -0.04 2.97 2.87 2atvA1 ALA 143 H 0.04 0.22 0.22 -0.55 8.40 8.33 2atvA1 ALA 143 HA -0.06 0.09 0.63 -0.75 4.34 4.24 2atvA1 ALA 143 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 2atvA1 PHE 144 H -0.19 0.21 0.22 -0.55 8.34 8.02 2atvA1 PHE 144 HA -0.08 0.29 1.00 -0.75 4.62 5.09 2atvA1 PHE 144 HB2 -0.03 0.07 -0.06 -0.04 3.15 3.08 2atvA1 PHE 144 HB3 -0.11 -0.03 0.09 -0.04 3.06 2.97 2atvA1 PHE 144 HD2 0.04 0.05 -0.11 -0.04 7.28 7.22 2atvA1 PHE 144 HE2 0.17 -0.04 -0.13 -0.04 7.38 7.34 2atvA1 PHE 144 HZ 0.13 -0.05 -0.08 -0.04 7.32 7.28 2atvA1 TYR 145 H -0.35 0.66 0.36 -0.55 8.29 8.41 2atvA1 TYR 145 HA -0.46 0.15 0.85 -0.75 4.56 4.34 2atvA1 TYR 145 HB2 -0.23 -0.07 -0.02 -0.04 3.06 2.70 2atvA1 TYR 145 HB3 -0.22 0.07 -0.05 -0.04 2.98 2.74 2atvA1 TYR 145 HD2 -0.11 0.04 -0.10 -0.04 7.15 6.93 2atvA1 TYR 145 HE2 -0.05 0.01 -0.11 -0.04 6.85 6.66 2atvA1 GLU 146 H -0.31 0.19 0.17 -0.55 8.60 8.10 2atvA1 GLU 146 HA -0.23 0.27 1.07 -0.75 4.29 4.65 2atvA1 GLU 146 HB2 -0.11 -0.02 0.12 -0.04 2.09 2.04 2atvA1 GLU 146 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.90 2atvA1 GLU 146 HG2 -0.02 0.03 0.09 -0.04 2.34 2.39 2atvA1 GLU 146 HG3 -0.14 -0.02 -0.08 -0.04 2.34 2.06 2atvA1 CYS 147 H -0.11 0.59 0.30 -0.55 8.50 8.73 2atvA1 CYS 147 HA -0.06 0.18 0.59 -0.75 4.58 4.53 2atvA1 CYS 147 HB2 -0.07 0.07 0.00 -0.04 2.97 2.93 2atvA1 CYS 147 HB3 -0.09 0.16 -0.38 -0.04 2.97 2.62 2atvA1 SER 148 H -0.05 0.79 0.12 -0.55 8.46 8.77 2atvA1 SER 148 HA -0.05 -0.10 0.84 -0.75 4.49 4.43 2atvA1 SER 148 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.85 2atvA1 SER 148 HB3 -0.02 0.07 0.16 -0.04 3.93 4.10 2atvA1 ALA 149 H -0.09 0.15 0.07 -0.55 8.40 7.99 2atvA1 ALA 149 HA -0.10 0.19 0.46 -0.75 4.34 4.14 2atvA1 ALA 149 HB3 -0.32 0.06 -0.13 -0.04 1.41 0.98 2atvA1 CYS 150 H 0.01 -0.08 -0.17 -0.55 8.50 7.71 2atvA1 CYS 150 HA 0.37 0.00 0.43 -0.75 4.58 4.63 2atvA1 CYS 150 HB2 0.07 0.00 0.10 -0.04 2.97 3.11 2atvA1 CYS 150 HB3 0.09 0.00 -0.05 -0.04 2.97 2.97 2atvA1 THR 151 H 0.02 -0.09 -0.09 -0.55 8.28 7.57 2atvA1 THR 151 HA 0.01 0.29 0.58 -0.75 4.39 4.52 2atvA1 THR 151 HB -0.01 0.12 0.10 -0.04 4.32 4.49 2atvA1 THR 151 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 2atvA1 GLY 152 H -0.00 0.27 -0.27 -0.55 8.43 7.88 2atvA1 GLY 152 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 2atvA1 GLY 152 HA3 -0.01 0.18 0.52 -0.51 4.01 4.20 2atvA1 GLU 153 H -0.02 -0.07 -0.30 -0.55 8.60 7.67 2atvA1 GLU 153 HA -0.02 0.12 0.49 -0.75 4.29 4.13 2atvA1 GLY 154 H -0.03 0.18 0.19 -0.55 8.43 8.23 2atvA1 GLY 154 HA2 -0.03 0.10 0.36 -0.51 4.01 3.92 2atvA1 GLY 154 HA3 -0.05 0.14 0.75 -0.51 4.01 4.34 2atvA1 ASN 155 H -0.04 0.23 -0.04 -0.55 8.53 8.14 2atvA1 ASN 155 HA -0.05 0.06 0.35 -0.75 4.76 4.37 2atvA1 ASN 155 HB2 -0.04 0.16 -0.34 -0.04 2.88 2.62 2atvA1 ASN 155 HB3 -0.06 -0.12 0.16 -0.04 2.79 2.73 2atvA1 ASN 155 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 2atvA1 ASN 155 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.55 2atvA1 ILE 156 H -0.05 0.21 -0.11 -0.55 8.25 7.75 2atvA1 ILE 156 HA -0.10 0.10 0.17 -0.75 4.18 3.59 2atvA1 ILE 156 HB 0.00 0.05 -0.02 -0.04 1.89 1.88 2atvA1 ILE 156 HG12 -0.05 -0.00 -0.18 -0.04 1.49 1.21 2atvA1 ILE 156 HG13 -0.06 -0.00 -0.31 -0.04 1.21 0.79 2atvA1 ILE 156 HG23 0.16 0.02 -0.19 -0.04 0.93 0.88 2atvA1 ILE 156 HD13 -0.04 -0.02 -0.25 -0.04 0.88 0.52 2atvA1 THR 157 H -0.03 0.11 -0.17 -0.55 8.28 7.64 2atvA1 THR 157 HA 0.22 0.14 0.42 -0.75 4.39 4.41 2atvA1 THR 157 HB -0.16 -0.06 0.06 -0.04 4.32 4.12 2atvA1 THR 157 HG23 -0.57 0.03 -0.09 -0.04 1.22 0.55 2atvA1 GLU 158 H -0.13 0.11 -0.26 -0.55 8.60 7.78 2atvA1 GLU 158 HA -0.10 0.00 0.35 -0.75 4.29 3.78 2atvA1 GLU 158 HB2 -0.06 0.00 0.07 -0.04 2.09 2.07 2atvA1 GLU 158 HB3 -0.08 0.00 0.07 -0.04 1.99 1.94 2atvA1 GLU 158 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 2atvA1 GLU 158 HG3 0.01 0.02 -0.07 -0.04 2.34 2.25 2atvA1 ILE 159 H -0.22 0.44 -0.22 -0.55 8.25 7.70 2atvA1 ILE 159 HA -0.55 0.05 0.44 -0.75 4.18 3.36 2atvA1 ILE 159 HB -0.35 0.14 0.09 -0.04 1.89 1.73 2atvA1 ILE 159 HG12 -1.74 -0.02 -0.06 -0.04 1.49 -0.38 2atvA1 ILE 159 HG13 -0.49 0.20 -0.03 -0.04 1.21 0.86 2atvA1 ILE 159 HG23 -0.66 -0.01 -0.27 -0.04 0.93 -0.05 2atvA1 ILE 159 HD13 -0.33 -0.03 -0.20 -0.04 0.88 0.28 2atvA1 PHE 160 H -0.08 0.51 -0.09 -0.55 8.34 8.12 2atvA1 PHE 160 HA -0.26 0.03 0.44 -0.75 4.62 4.08 2atvA1 PHE 160 HB2 -0.84 0.12 0.11 -0.04 3.15 2.49 2atvA1 PHE 160 HB3 -0.76 0.02 -0.11 -0.04 3.06 2.17 2atvA1 PHE 160 HD2 -0.46 0.13 -0.06 -0.04 7.28 6.85 2atvA1 PHE 160 HE2 -0.21 -0.03 -0.16 -0.04 7.38 6.94 2atvA1 PHE 160 HZ -0.18 -0.06 -0.19 -0.04 7.32 6.85 2atvA1 TYR 161 H 0.11 0.48 -0.16 -0.55 8.29 8.17 2atvA1 TYR 161 HA 0.07 0.06 0.38 -0.75 4.56 4.32 2atvA1 TYR 161 HB2 0.05 -0.02 0.13 -0.04 3.06 3.17 2atvA1 TYR 161 HB3 0.05 -0.03 -0.04 -0.04 2.98 2.92 2atvA1 TYR 161 HD2 0.14 -0.07 -0.10 -0.04 7.15 7.08 2atvA1 TYR 161 HE2 0.23 0.01 -0.06 -0.04 6.85 6.99 2atvA1 GLU 162 H 0.06 0.50 -0.26 -0.55 8.60 8.36 2atvA1 GLU 162 HA 0.07 0.02 0.44 -0.75 4.29 4.07 2atvA1 GLU 162 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2atvA1 GLU 162 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 2atvA1 GLU 162 HG2 0.13 -0.03 -0.01 -0.04 2.34 2.39 2atvA1 GLU 162 HG3 0.09 0.01 -0.10 -0.04 2.34 2.30 2atvA1 LEU 163 H -0.04 0.43 -0.21 -0.55 8.37 8.01 2atvA1 LEU 163 HA -0.00 0.05 0.43 -0.75 4.35 4.07 2atvA1 LEU 163 HB2 -0.11 0.00 0.02 -0.04 1.64 1.50 2atvA1 LEU 163 HB3 -0.10 0.10 0.05 -0.04 1.64 1.65 2atvA1 LEU 163 HG -0.06 0.02 -0.25 -0.04 1.64 1.31 2atvA1 LEU 163 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2atvA1 LEU 163 HD23 -0.13 -0.03 -0.27 -0.04 0.89 0.42 2atvA1 CYS 164 H 0.04 0.50 -0.23 -0.55 8.50 8.27 2atvA1 CYS 164 HA -0.00 0.02 0.42 -0.75 4.58 4.26 2atvA1 CYS 164 HB2 0.05 0.13 0.13 -0.04 2.97 3.24 2atvA1 CYS 164 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.89 2atvA1 ARG 165 H 0.03 0.52 -0.14 -0.55 8.46 8.32 2atvA1 ARG 165 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2atvA1 ARG 165 HB2 0.03 0.13 0.16 -0.04 1.90 2.18 2atvA1 ARG 165 HB3 0.02 -0.04 0.00 -0.04 1.80 1.74 2atvA1 ARG 165 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 2atvA1 ARG 165 HG3 0.04 0.23 0.01 -0.04 1.67 1.92 2atvA1 ARG 165 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 2atvA1 ARG 165 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2atvA1 GLU 166 H 0.02 0.47 -0.23 -0.55 8.60 8.30 2atvA1 GLU 166 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2atvA1 GLU 166 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 2atvA1 GLU 166 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 2atvA1 GLU 166 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 2atvA1 GLU 166 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 2atvA1 VAL 167 H -0.01 0.51 -0.10 -0.55 8.24 8.09 2atvA1 VAL 167 HA -0.02 0.08 0.44 -0.75 4.13 3.87 2atvA1 VAL 167 HB -0.04 0.05 0.16 -0.04 2.12 2.25 2atvA1 VAL 167 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 2atvA1 VAL 167 HG23 -0.06 0.05 -0.05 -0.04 0.95 0.85 2atvA1 ARG 168 H -0.01 0.52 -0.16 -0.55 8.46 8.25 2atvA1 ARG 168 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2atvA1 ARG 168 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 2atvA1 ARG 168 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2atvA1 ARG 168 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 2atvA1 ARG 168 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.66 2atvA1 ARG 168 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2atvA1 ARG 168 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.02 2atvA1 ARG 169 H -0.00 0.51 -0.12 -0.55 8.46 8.30 2atvA1 ARG 169 HA -0.00 0.03 0.45 -0.75 4.34 4.06 2atvA1 ARG 169 HB2 0.01 0.09 0.19 -0.04 1.90 2.15 2atvA1 ARG 169 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.66 2atvA1 ARG 169 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2atvA1 ARG 169 HG3 0.01 0.12 0.06 -0.04 1.67 1.82 2atvA1 ARG 169 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 2atvA1 ARG 169 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2atvA1 ARG 170 H -0.00 0.51 -0.19 -0.55 8.46 8.23 2atvA1 ARG 170 HA 0.00 0.01 0.50 -0.75 4.34 4.10 2atvA1 ARG 170 HB2 0.00 0.13 0.17 -0.04 1.90 2.16 2atvA1 ARG 170 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 2atvA1 ARG 170 HG2 0.01 -0.08 0.03 -0.04 1.67 1.58 2atvA1 ARG 170 HG3 0.01 0.08 0.08 -0.04 1.67 1.80 2atvA1 ARG 170 HD2 0.02 0.02 -0.03 -0.04 3.22 3.18 2atvA1 ARG 170 HD3 0.02 0.00 -0.02 -0.04 3.22 3.17 2atvA1 ARG 171 H -0.01 0.37 -0.24 -0.55 8.46 8.03 2atvA1 ARG 171 HA -0.01 0.02 0.53 -0.75 4.34 4.12 2atvA1 ARG 171 HB2 -0.02 0.18 0.08 -0.04 1.90 2.10 2atvA1 ARG 171 HB3 -0.02 -0.11 0.06 -0.04 1.80 1.70 2atvA1 ARG 171 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2atvA1 ARG 171 HG3 -0.03 0.23 0.00 -0.04 1.67 1.83 2atvA1 ARG 171 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 2atvA1 ARG 171 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 2atvA1 MET 172 H -0.01 0.35 -0.58 -0.55 8.47 7.69 2atvA1 MET 172 HA -0.00 0.10 0.12 -0.75 4.52 3.99 2atvA1 MET 172 HB2 -0.00 0.19 0.44 -0.04 2.15 2.74 2atvA1 MET 172 HB3 -0.00 -0.12 0.10 -0.04 2.03 1.97 2atvA1 MET 172 HG2 -0.00 0.17 -0.54 -0.04 2.63 2.21 2atvA1 MET 172 HG3 -0.00 -0.08 -0.03 -0.04 2.56 2.40 2atvA1 MET 172 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05