============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 3 1.040 3.326 2.846 2.816 -99.200 -91.000 TRP6 3 1.020 2.095 4.440 1.519 -99.200 -91.000 PHE 18 1.000 -19.608 2.809 -1.608 -99.200 -91.000 HIS 20 0.900 -20.967 12.825 1.956 -99.200 -91.000 PHE 21 1.000 -23.136 7.646 -4.212 -99.200 -91.000 HIS 27 0.900 -30.394 11.298 5.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA8 ASP 52 HA -0.06 -0.06 0.09 -0.75 4.63 3.84 1x9vA8 ASP 52 HB2 -0.01 0.01 0.03 -0.04 2.71 2.69 1x9vA8 ASP 52 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.61 1x9vA8 THR 53 H 0.02 0.26 0.09 -0.55 8.28 8.11 1x9vA8 THR 53 HA 0.06 0.09 0.38 -0.75 4.39 4.16 1x9vA8 THR 53 HB 0.15 -0.14 0.17 -0.04 4.32 4.46 1x9vA8 THR 53 HG23 0.07 0.02 0.04 -0.04 1.22 1.32 1x9vA8 TRP 54 H 0.19 0.03 0.03 -0.55 7.97 7.68 1x9vA8 TRP 54 HA 0.00 0.30 0.88 -0.75 4.62 5.05 1x9vA8 TRP 54 HB2 0.00 0.09 0.04 -0.04 3.23 3.32 1x9vA8 TRP 54 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 1x9vA8 TRP 54 HD1 0.00 0.01 -0.02 -0.04 7.22 7.16 1x9vA8 TRP 54 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 1x9vA8 TRP 54 HE3 0.00 0.05 0.06 -0.04 7.59 7.65 1x9vA8 TRP 54 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 1x9vA8 TRP 54 HZ3 0.00 0.09 -0.07 -0.04 7.13 7.11 1x9vA8 TRP 54 HH2 0.00 0.07 -0.08 -0.04 7.19 7.14 1x9vA8 THR 55 H -0.25 0.07 -0.02 -0.55 8.28 7.53 1x9vA8 THR 55 HA -1.05 0.06 0.39 -0.75 4.39 3.03 1x9vA8 THR 55 HB -0.19 0.12 0.03 -0.04 4.32 4.24 1x9vA8 THR 55 HG23 -0.21 0.01 0.00 -0.04 1.22 0.98 1x9vA8 GLY 56 H -0.20 0.21 -0.97 -0.55 8.43 6.93 1x9vA8 GLY 56 HA2 -0.14 0.02 0.40 -0.51 4.01 3.78 1x9vA8 GLY 56 HA3 -0.09 0.19 0.23 -0.51 4.01 3.84 1x9vA8 VAL 57 H -0.45 0.68 -0.47 -0.55 8.24 7.44 1x9vA8 VAL 57 HA -0.05 0.18 0.82 -0.75 4.13 4.32 1x9vA8 VAL 57 HB 0.21 0.07 0.07 -0.04 2.12 2.44 1x9vA8 VAL 57 HG13 0.25 -0.00 0.11 -0.04 0.97 1.28 1x9vA8 VAL 57 HG23 0.15 -0.00 -0.08 -0.04 0.95 0.98 1x9vA8 GLU 58 H -0.55 0.29 -0.08 -0.55 8.60 7.71 1x9vA8 GLU 58 HA -0.16 0.25 0.94 -0.75 4.29 4.57 1x9vA8 GLU 58 HB2 -0.22 0.04 0.07 -0.04 2.09 1.94 1x9vA8 GLU 58 HB3 -1.31 0.04 -0.07 -0.04 1.99 0.61 1x9vA8 GLU 58 HG2 -0.68 0.07 0.35 -0.04 2.34 2.04 1x9vA8 GLU 58 HG3 -0.30 0.05 -0.09 -0.04 2.34 1.96 1x9vA8 ALA 59 H -0.29 0.57 0.31 -0.55 8.40 8.43 1x9vA8 ALA 59 HA -0.09 0.14 0.67 -0.75 4.34 4.31 1x9vA8 ALA 59 HB3 -0.12 0.04 0.11 -0.04 1.41 1.40 1x9vA8 LEU 60 H -0.14 0.10 -0.21 -0.55 8.37 7.58 1x9vA8 LEU 60 HA -0.05 0.12 0.56 -0.75 4.35 4.23 1x9vA8 LEU 60 HB2 -0.07 0.23 0.05 -0.04 1.64 1.81 1x9vA8 LEU 60 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 1x9vA8 LEU 60 HG -0.09 -0.15 0.06 -0.04 1.64 1.42 1x9vA8 LEU 60 HD13 -0.04 0.02 0.10 -0.04 0.93 0.97 1x9vA8 LEU 60 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1x9vA8 ILE 61 H -0.07 -0.01 -0.61 -0.55 8.25 7.00 1x9vA8 ILE 61 HA -0.00 0.11 0.35 -0.75 4.18 3.88 1x9vA8 ILE 61 HB -0.03 0.04 -0.01 -0.04 1.89 1.85 1x9vA8 ILE 61 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1x9vA8 ILE 61 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.00 1x9vA8 ILE 61 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1x9vA8 ILE 61 HD13 0.08 -0.05 0.14 -0.04 0.88 1.01 1x9vA8 ARG 62 H -0.03 0.25 -0.33 -0.55 8.46 7.79 1x9vA8 ARG 62 HA 0.02 0.09 0.50 -0.75 4.34 4.19 1x9vA8 ARG 62 HB2 0.01 -0.00 0.01 -0.04 1.90 1.88 1x9vA8 ARG 62 HB3 -0.00 0.07 0.10 -0.04 1.80 1.93 1x9vA8 ARG 62 HG2 -0.04 -0.08 0.16 -0.04 1.67 1.66 1x9vA8 ARG 62 HG3 -0.01 0.08 -0.00 -0.04 1.67 1.70 1x9vA8 ARG 62 HD2 -0.02 0.02 0.05 -0.04 3.22 3.23 1x9vA8 ARG 62 HD3 -0.05 -0.07 0.10 -0.04 3.22 3.16 1x9vA8 ILE 63 H -0.02 0.43 -0.22 -0.55 8.25 7.89 1x9vA8 ILE 63 HA 0.01 0.01 0.34 -0.75 4.18 3.79 1x9vA8 ILE 63 HB -0.02 -0.02 0.29 -0.04 1.89 2.10 1x9vA8 ILE 63 HG12 -0.02 0.02 0.19 -0.04 1.49 1.64 1x9vA8 ILE 63 HG13 -0.03 -0.08 0.01 -0.04 1.21 1.07 1x9vA8 ILE 63 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1x9vA8 ILE 63 HD13 -0.01 -0.02 0.05 -0.04 0.88 0.86 1x9vA8 LEU 64 H -0.00 0.37 -0.62 -0.55 8.37 7.57 1x9vA8 LEU 64 HA -0.00 0.02 0.46 -0.75 4.35 4.07 1x9vA8 LEU 64 HB2 0.00 0.15 0.12 -0.04 1.64 1.87 1x9vA8 LEU 64 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1x9vA8 LEU 64 HG -0.01 0.15 0.09 -0.04 1.64 1.83 1x9vA8 LEU 64 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 1x9vA8 LEU 64 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1x9vA8 GLN 65 H 0.03 0.35 -0.10 -0.55 8.47 8.20 1x9vA8 GLN 65 HA 0.07 -0.02 0.40 -0.75 4.36 4.05 1x9vA8 GLN 65 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 1x9vA8 GLN 65 HB3 0.04 0.18 0.28 -0.04 2.02 2.47 1x9vA8 GLN 65 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 1x9vA8 GLN 65 HG3 0.07 0.15 0.10 -0.04 2.39 2.67 1x9vA8 GLN 65 HE21 0.06 0.00 -0.01 -0.04 6.97 6.99 1x9vA8 GLN 65 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.66 1x9vA8 GLN 66 H 0.08 1.00 -0.22 -0.55 8.47 8.78 1x9vA8 GLN 66 HA 0.37 -0.03 0.33 -0.75 4.36 4.28 1x9vA8 GLN 66 HB2 0.09 0.03 0.02 -0.04 2.15 2.25 1x9vA8 GLN 66 HB3 0.08 0.13 0.14 -0.04 2.02 2.32 1x9vA8 GLN 66 HG2 0.34 -0.03 0.03 -0.04 2.40 2.69 1x9vA8 GLN 66 HG3 0.12 -0.04 -0.02 -0.04 2.39 2.41 1x9vA8 GLN 66 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.96 1x9vA8 GLN 66 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1x9vA8 LEU 67 H 0.04 0.57 -0.09 -0.55 8.37 8.34 1x9vA8 LEU 67 HA -0.12 -0.02 0.36 -0.75 4.35 3.82 1x9vA8 LEU 67 HB2 -0.01 0.18 0.28 -0.04 1.64 2.05 1x9vA8 LEU 67 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 1x9vA8 LEU 67 HG -0.07 -0.04 0.05 -0.04 1.64 1.53 1x9vA8 LEU 67 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1x9vA8 LEU 67 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1x9vA8 LEU 68 H 0.04 0.92 -0.04 -0.55 8.37 8.74 1x9vA8 LEU 68 HA 0.08 -0.05 0.38 -0.75 4.35 4.01 1x9vA8 LEU 68 HB2 0.07 0.17 0.23 -0.04 1.64 2.08 1x9vA8 LEU 68 HB3 0.14 0.01 0.08 -0.04 1.64 1.83 1x9vA8 LEU 68 HG -0.02 -0.01 0.03 -0.04 1.64 1.61 1x9vA8 LEU 68 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1x9vA8 LEU 68 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 1x9vA8 PHE 69 H 0.28 0.70 -0.12 -0.55 8.34 8.65 1x9vA8 PHE 69 HA 0.48 -0.05 0.41 -0.75 4.62 4.71 1x9vA8 PHE 69 HB2 0.20 -0.08 0.13 -0.04 3.15 3.36 1x9vA8 PHE 69 HB3 0.11 0.19 0.21 -0.04 3.06 3.52 1x9vA8 PHE 69 HD2 0.13 -0.03 0.09 -0.04 7.28 7.43 1x9vA8 PHE 69 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.24 1x9vA8 PHE 69 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 1x9vA8 ILE 70 H -0.44 0.59 -0.44 -0.55 8.25 7.42 1x9vA8 ILE 70 HA -0.84 0.03 0.68 -0.75 4.18 3.29 1x9vA8 ILE 70 HB -0.45 0.17 0.24 -0.04 1.89 1.81 1x9vA8 ILE 70 HG12 -0.52 -0.05 -0.00 -0.04 1.49 0.88 1x9vA8 ILE 70 HG13 -2.06 -0.02 -0.11 -0.04 1.21 -1.02 1x9vA8 ILE 70 HG23 -0.27 -0.04 -0.03 -0.04 0.93 0.54 1x9vA8 ILE 70 HD13 -0.48 0.07 -0.09 -0.04 0.88 0.34 1x9vA8 HIS 71 H -0.04 0.59 0.04 -0.55 8.41 8.45 1x9vA8 HIS 71 HA -0.13 0.02 0.44 -0.75 4.63 4.20 1x9vA8 HIS 71 HB2 -0.05 -0.03 0.02 -0.04 3.26 3.16 1x9vA8 HIS 71 HB3 0.02 0.23 0.28 -0.04 3.20 3.68 1x9vA8 HIS 71 HD2 0.07 0.02 -0.12 -0.04 6.97 6.89 1x9vA8 HIS 71 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1x9vA8 PHE 72 H 0.05 0.45 -0.20 -0.55 8.34 8.09 1x9vA8 PHE 72 HA -0.18 0.06 0.70 -0.75 4.62 4.45 1x9vA8 PHE 72 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 1x9vA8 PHE 72 HB3 0.06 0.07 0.10 -0.04 3.06 3.25 1x9vA8 PHE 72 HD2 0.06 -0.03 -0.11 -0.04 7.28 7.16 1x9vA8 PHE 72 HE2 0.20 -0.05 0.05 -0.04 7.38 7.54 1x9vA8 PHE 72 HZ 0.15 -0.04 0.03 -0.04 7.32 7.42 1x9vA8 ARG 73 H -1.19 0.30 -0.18 -0.55 8.46 6.83 1x9vA8 ARG 73 HA -0.34 0.10 0.52 -0.75 4.34 3.87 1x9vA8 ARG 73 HB2 -0.36 -0.02 0.13 -0.04 1.90 1.61 1x9vA8 ARG 73 HB3 -1.48 0.11 0.17 -0.04 1.80 0.56 1x9vA8 ARG 73 HG2 -0.56 0.04 0.13 -0.04 1.67 1.25 1x9vA8 ARG 73 HG3 -0.42 0.15 -0.23 -0.04 1.67 1.13 1x9vA8 ARG 73 HD2 -0.15 -0.03 0.02 -0.04 3.22 3.02 1x9vA8 ARG 73 HD3 -0.13 -0.02 -0.00 -0.04 3.22 3.03 1x9vA8 ILE 74 H -0.33 0.07 -0.62 -0.55 8.25 6.81 1x9vA8 ILE 74 HA -0.11 0.17 0.78 -0.75 4.18 4.26 1x9vA8 ILE 74 HB -0.23 0.27 0.14 -0.04 1.89 2.03 1x9vA8 ILE 74 HG12 -0.22 -0.04 -0.26 -0.04 1.49 0.93 1x9vA8 ILE 74 HG13 -0.18 -0.04 -0.03 -0.04 1.21 0.93 1x9vA8 ILE 74 HG23 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1x9vA8 ILE 74 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.76 1x9vA8 GLY 75 H -0.24 0.05 -0.15 -0.55 8.43 7.54 1x9vA8 GLY 75 HA2 -0.17 0.18 0.92 -0.51 4.01 4.43 1x9vA8 GLY 75 HA3 -0.27 0.12 0.40 -0.51 4.01 3.75 1x9vA8 CYS 76 H -0.08 0.22 0.22 -0.55 8.50 8.32 1x9vA8 CYS 76 HA 0.02 0.07 0.49 -0.75 4.58 4.41 1x9vA8 CYS 76 HB2 0.12 -0.10 0.33 -0.04 2.97 3.27 1x9vA8 CYS 76 HB3 0.16 0.06 0.06 -0.04 2.97 3.21 1x9vA8 ARG 77 H -0.01 -0.02 -0.69 -0.55 8.46 7.18 1x9vA8 ARG 77 HA 0.03 0.19 0.69 -0.75 4.34 4.50 1x9vA8 ARG 77 HB2 0.02 -0.03 0.00 -0.04 1.90 1.85 1x9vA8 ARG 77 HB3 -0.03 -0.03 -0.13 -0.04 1.80 1.56 1x9vA8 ARG 77 HG2 -0.01 0.03 -0.26 -0.04 1.67 1.39 1x9vA8 ARG 77 HG3 0.01 -0.14 0.01 -0.04 1.67 1.51 1x9vA8 ARG 77 HD2 -0.06 0.14 0.14 -0.04 3.22 3.40 1x9vA8 ARG 77 HD3 -0.02 -0.10 0.04 -0.04 3.22 3.10 1x9vA8 HIS 78 H 0.09 0.12 -0.74 -0.55 8.41 7.34 1x9vA8 HIS 78 HA -0.04 -0.06 0.40 -0.75 4.63 4.18 1x9vA8 HIS 78 HB2 -0.06 0.17 0.28 -0.04 3.26 3.61 1x9vA8 HIS 78 HB3 -0.03 -0.00 0.21 -0.04 3.20 3.34 1x9vA8 HIS 78 HD2 -0.05 0.00 0.09 -0.04 6.97 6.97 1x9vA8 HIS 78 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 1x9vA8 SER 79 H -0.12 0.09 0.22 -0.55 8.46 8.11 1x9vA8 SER 79 HA -0.10 0.22 0.68 -0.75 4.49 4.55 1x9vA8 SER 79 HB2 -0.02 0.17 -0.39 -0.04 3.95 3.67 1x9vA8 SER 79 HB3 -0.04 -0.08 0.09 -0.04 3.93 3.86 1x9vA8 ARG 80 H -0.35 0.22 0.03 -0.55 8.46 7.80 1x9vA8 ARG 80 HA -0.15 0.09 0.29 -0.75 4.34 3.82 1x9vA8 ARG 80 HB2 -0.08 -0.02 -0.31 -0.04 1.90 1.45 1x9vA8 ARG 80 HB3 -0.07 0.04 0.10 -0.04 1.80 1.83 1x9vA8 ARG 80 HG2 -0.20 -0.02 -0.02 -0.04 1.67 1.39 1x9vA8 ARG 80 HG3 -0.09 0.06 -0.09 -0.04 1.67 1.52 1x9vA8 ARG 80 HD2 -0.06 0.06 -0.08 -0.04 3.22 3.10 1x9vA8 ARG 80 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.09 1x9vA8 ILE 81 H -0.08 -0.06 -0.60 -0.55 8.25 6.95 1x9vA8 ILE 81 HA -0.03 0.02 0.23 -0.75 4.18 3.64 1x9vA8 ILE 81 HB -0.03 0.23 -0.23 -0.04 1.89 1.82 1x9vA8 ILE 81 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1x9vA8 ILE 81 HG13 -0.03 -0.06 -0.08 -0.04 1.21 1.00 1x9vA8 ILE 81 HG23 -0.02 -0.00 0.07 -0.04 0.93 0.94 1x9vA8 ILE 81 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.53 1x9vA8 GLY 82 H -0.04 0.67 -0.30 -0.55 8.43 8.21 1x9vA8 GLY 82 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.73 1x9vA8 GLY 82 HA3 -0.02 0.04 0.46 -0.51 4.01 3.98 1x9vA8 ILE 83 H -0.04 -0.06 0.02 -0.55 8.25 7.62 1x9vA8 ILE 83 HA -0.02 0.32 0.90 -0.75 4.18 4.63 1x9vA8 ILE 83 HB -0.04 -0.07 -0.02 -0.04 1.89 1.73 1x9vA8 ILE 83 HG12 -0.02 0.14 -0.18 -0.04 1.49 1.38 1x9vA8 ILE 83 HG13 -0.03 0.09 -0.73 -0.04 1.21 0.50 1x9vA8 ILE 83 HG23 -0.02 0.02 -0.40 -0.04 0.93 0.49 1x9vA8 ILE 83 HD13 -0.03 -0.06 -0.13 -0.04 0.88 0.62 1x9vA8 ILE 84 H -0.03 -0.02 0.04 -0.55 8.25 7.69 1x9vA8 ILE 84 HA -0.02 0.01 0.37 -0.75 4.18 3.78 1x9vA8 ILE 84 HB -0.01 0.12 0.26 -0.04 1.89 2.21 1x9vA8 ILE 84 HG12 -0.02 -0.00 -0.10 -0.04 1.49 1.33 1x9vA8 ILE 84 HG13 -0.02 -0.09 -0.76 -0.04 1.21 0.30 1x9vA8 ILE 84 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1x9vA8 ILE 84 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1x9vA8 GLN 85 H -0.02 0.71 0.45 -0.55 8.47 9.06 1x9vA8 GLN 85 HA -0.01 0.15 0.88 -0.75 4.36 4.62 1x9vA8 GLN 85 HB2 -0.01 0.02 0.22 -0.04 2.15 2.34 1x9vA8 GLN 85 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1x9vA8 GLN 85 HG2 -0.01 0.08 -0.13 -0.04 2.40 2.30 1x9vA8 GLN 85 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.25 1x9vA8 GLN 85 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1x9vA8 GLN 85 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1x9vA8 GLN 86 H -0.01 0.30 0.24 -0.55 8.47 8.45 1x9vA8 GLN 86 HA -0.01 0.05 0.42 -0.75 4.36 4.06 1x9vA8 GLN 86 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.08 1x9vA8 GLN 86 HB3 -0.01 0.22 -0.00 -0.04 2.02 2.19 1x9vA8 GLN 86 HG2 -0.01 -0.03 -0.38 -0.04 2.40 1.94 1x9vA8 GLN 86 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 1x9vA8 GLN 86 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.87 1x9vA8 GLN 86 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1x9vA8 ARG 87 H -0.01 0.07 0.13 -0.55 8.46 8.09 1x9vA8 ARG 87 HA -0.01 0.01 0.36 -0.75 4.34 3.94 1x9vA8 ARG 87 HB2 -0.01 0.15 -0.57 -0.04 1.90 1.43 1x9vA8 ARG 87 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 1x9vA8 ARG 87 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1x9vA8 ARG 87 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1x9vA8 ARG 87 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 1x9vA8 ARG 87 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 1x9vA8 ARG 88 H -0.01 0.10 0.11 -0.55 8.46 8.11 1x9vA8 ARG 88 HA -0.01 0.34 0.94 -0.75 4.34 4.86 1x9vA8 ARG 88 HB2 -0.01 -0.10 0.17 -0.04 1.90 1.92 1x9vA8 ARG 88 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1x9vA8 ARG 88 HG2 -0.01 0.18 -0.02 -0.04 1.67 1.77 1x9vA8 ARG 88 HG3 -0.01 0.21 -0.59 -0.04 1.67 1.24 1x9vA8 ARG 88 HD2 -0.01 -0.12 -0.08 -0.04 3.22 2.97 1x9vA8 ARG 88 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1x9vA8 THR 89 H -0.01 0.26 0.04 -0.55 8.28 8.03 1x9vA8 THR 89 HA -0.01 0.03 0.41 -0.75 4.39 4.08 1x9vA8 THR 89 HB -0.01 0.00 0.13 -0.04 4.32 4.41 1x9vA8 THR 89 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 1x9vA8 ARG 90 H -0.00 0.65 0.41 -0.55 8.46 8.96 1x9vA8 ARG 90 HA -0.00 0.12 0.62 -0.75 4.34 4.32 1x9vA8 ARG 90 HB2 -0.00 0.01 0.04 -0.04 1.90 1.91 1x9vA8 ARG 90 HB3 -0.00 -0.10 0.07 -0.04 1.80 1.73 1x9vA8 ARG 90 HG2 -0.01 0.02 -0.25 -0.04 1.67 1.40 1x9vA8 ARG 90 HG3 -0.01 0.12 -0.04 -0.04 1.67 1.70 1x9vA8 ARG 90 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1x9vA8 ARG 90 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1x9vA8 ASN 91 H -0.00 0.11 0.11 -0.55 8.53 8.20 1x9vA8 ASN 91 HA -0.00 0.06 0.32 -0.75 4.76 4.38 1x9vA8 ASN 91 HB2 -0.00 -0.03 0.20 -0.04 2.88 3.01 1x9vA8 ASN 91 HB3 -0.00 0.07 0.04 -0.04 2.79 2.85 1x9vA8 ASN 91 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1x9vA8 ASN 91 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1x9vA8 GLY 92 H -0.00 0.06 -0.02 -0.55 8.43 7.92 1x9vA8 GLY 92 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 1x9vA8 GLY 92 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1x9vA8 ALA 93 H -0.00 0.24 0.20 -0.55 8.40 8.30 1x9vA8 ALA 93 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1x9vA8 ALA 93 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 1x9vA8 SER 94 H -0.00 0.24 0.13 -0.55 8.46 8.29 1x9vA8 SER 94 HA -0.00 0.20 0.79 -0.75 4.49 4.72 1x9vA8 SER 94 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 1x9vA8 SER 94 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.03 1x9vA8 LYS 95 H -0.00 0.14 0.14 -0.55 8.42 8.14 1x9vA8 LYS 95 HA -0.00 0.24 0.85 -0.75 4.32 4.66 1x9vA8 LYS 95 HB2 -0.00 -0.03 0.00 -0.04 1.87 1.80 1x9vA8 LYS 95 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1x9vA8 LYS 95 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.48 1x9vA8 LYS 95 HG3 -0.00 0.06 0.15 -0.04 1.46 1.62 1x9vA8 LYS 95 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1x9vA8 LYS 95 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1x9vA8 LYS 95 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1x9vA8 LYS 95 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1x9vA8 SER 96 H -0.00 -0.02 -0.17 -0.55 8.46 7.73 1x9vA8 SER 96 HA -0.00 0.24 0.65 -0.75 4.49 4.63 1x9vA8 SER 96 HB2 -0.00 -0.08 -0.00 -0.04 3.95 3.83 1x9vA8 SER 96 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00