============================================================================= 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 2.857 3.550 1.885 -99.200 -91.000 TRP6 3 1.020 1.123 5.138 1.420 -99.200 -91.000 PHE 18 1.000 -16.251 4.720 -4.882 -99.200 -91.000 HIS 20 0.900 -20.450 13.096 0.656 -99.200 -91.000 PHE 21 1.000 -21.525 7.369 -4.952 -99.200 -91.000 HIS 27 0.900 -31.860 8.662 0.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA6 ASP 52 HA -0.06 -0.04 0.11 -0.75 4.63 3.89 1x9vA6 ASP 52 HB2 -0.01 -0.00 -0.01 -0.04 2.71 2.65 1x9vA6 ASP 52 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.67 1x9vA6 THR 53 H 0.02 0.25 0.09 -0.55 8.28 8.09 1x9vA6 THR 53 HA 0.06 0.09 0.39 -0.75 4.39 4.17 1x9vA6 THR 53 HB 0.12 -0.17 0.21 -0.04 4.32 4.44 1x9vA6 THR 53 HG23 0.11 0.02 -0.05 -0.04 1.22 1.26 1x9vA6 TRP 54 H 0.15 -0.03 0.02 -0.55 7.97 7.56 1x9vA6 TRP 54 HA -0.00 0.32 0.92 -0.75 4.62 5.10 1x9vA6 TRP 54 HB2 0.00 0.10 0.04 -0.04 3.23 3.33 1x9vA6 TRP 54 HB3 -0.00 -0.02 0.01 -0.04 3.23 3.18 1x9vA6 TRP 54 HD1 -0.00 0.02 0.01 -0.04 7.22 7.21 1x9vA6 TRP 54 HE1 -0.00 0.05 -0.03 -0.04 10.20 10.18 1x9vA6 TRP 54 HE3 0.00 0.07 0.04 -0.04 7.59 7.66 1x9vA6 TRP 54 HZ2 0.00 0.05 -0.02 -0.04 7.44 7.43 1x9vA6 TRP 54 HZ3 0.00 0.07 -0.10 -0.04 7.13 7.06 1x9vA6 TRP 54 HH2 0.00 0.07 -0.07 -0.04 7.19 7.15 1x9vA6 THR 55 H -0.33 0.06 0.08 -0.55 8.28 7.55 1x9vA6 THR 55 HA -1.19 0.01 0.40 -0.75 4.39 2.86 1x9vA6 THR 55 HB -0.27 0.07 -0.01 -0.04 4.32 4.07 1x9vA6 THR 55 HG23 -0.26 0.02 0.08 -0.04 1.22 1.03 1x9vA6 GLY 56 H -0.22 0.11 -0.95 -0.55 8.43 6.82 1x9vA6 GLY 56 HA2 -0.15 0.02 0.29 -0.51 4.01 3.67 1x9vA6 GLY 56 HA3 -0.10 0.15 0.20 -0.51 4.01 3.75 1x9vA6 VAL 57 H -0.40 0.92 -0.34 -0.55 8.24 7.88 1x9vA6 VAL 57 HA -0.06 0.15 0.72 -0.75 4.13 4.18 1x9vA6 VAL 57 HB 0.13 0.02 0.10 -0.04 2.12 2.33 1x9vA6 VAL 57 HG13 0.28 -0.01 -0.01 -0.04 0.97 1.19 1x9vA6 VAL 57 HG23 0.16 0.03 -0.03 -0.04 0.95 1.06 1x9vA6 GLU 58 H -1.19 0.18 0.02 -0.55 8.60 7.06 1x9vA6 GLU 58 HA -0.25 0.08 0.44 -0.75 4.29 3.81 1x9vA6 GLU 58 HB2 -1.29 0.02 0.10 -0.04 2.09 0.88 1x9vA6 GLU 58 HB3 -0.80 0.01 0.29 -0.04 1.99 1.44 1x9vA6 GLU 58 HG2 -0.20 0.01 -0.00 -0.04 2.34 2.11 1x9vA6 GLU 58 HG3 -0.17 -0.01 -0.28 -0.04 2.34 1.84 1x9vA6 ALA 59 H -0.32 0.65 0.03 -0.55 8.40 8.21 1x9vA6 ALA 59 HA -0.11 0.02 0.41 -0.75 4.34 3.91 1x9vA6 ALA 59 HB3 -0.13 0.04 0.05 -0.04 1.41 1.33 1x9vA6 LEU 60 H -0.14 0.17 -0.83 -0.55 8.37 7.02 1x9vA6 LEU 60 HA -0.04 0.06 0.59 -0.75 4.35 4.20 1x9vA6 LEU 60 HB2 -0.05 0.09 0.20 -0.04 1.64 1.83 1x9vA6 LEU 60 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.63 1x9vA6 LEU 60 HG -0.08 0.08 0.06 -0.04 1.64 1.66 1x9vA6 LEU 60 HD13 -0.03 -0.06 0.07 -0.04 0.93 0.88 1x9vA6 LEU 60 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.76 1x9vA6 ILE 61 H -0.07 0.31 -0.25 -0.55 8.25 7.70 1x9vA6 ILE 61 HA 0.03 0.05 0.52 -0.75 4.18 4.03 1x9vA6 ILE 61 HB 0.00 0.15 0.37 -0.04 1.89 2.37 1x9vA6 ILE 61 HG12 0.06 0.07 0.04 -0.04 1.49 1.62 1x9vA6 ILE 61 HG13 0.18 -0.15 -0.20 -0.04 1.21 0.99 1x9vA6 ILE 61 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.90 1x9vA6 ILE 61 HD13 0.15 -0.02 0.00 -0.04 0.88 0.97 1x9vA6 ARG 62 H -0.04 0.52 -0.04 -0.55 8.46 8.35 1x9vA6 ARG 62 HA -0.01 0.08 0.60 -0.75 4.34 4.26 1x9vA6 ARG 62 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.82 1x9vA6 ARG 62 HB3 -0.03 0.03 0.08 -0.04 1.80 1.84 1x9vA6 ARG 62 HG2 -0.06 0.05 0.23 -0.04 1.67 1.85 1x9vA6 ARG 62 HG3 -0.05 0.06 -0.01 -0.04 1.67 1.63 1x9vA6 ARG 62 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1x9vA6 ARG 62 HD3 -0.07 -0.03 0.05 -0.04 3.22 3.12 1x9vA6 ILE 63 H -0.03 0.48 -0.10 -0.55 8.25 8.05 1x9vA6 ILE 63 HA -0.02 0.01 0.36 -0.75 4.18 3.77 1x9vA6 ILE 63 HB -0.03 0.18 0.31 -0.04 1.89 2.31 1x9vA6 ILE 63 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.46 1x9vA6 ILE 63 HG13 -0.03 -0.05 0.07 -0.04 1.21 1.17 1x9vA6 ILE 63 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1x9vA6 ILE 63 HD13 -0.04 0.02 0.10 -0.04 0.88 0.92 1x9vA6 LEU 64 H 0.00 0.29 -0.60 -0.55 8.37 7.52 1x9vA6 LEU 64 HA 0.03 0.04 0.48 -0.75 4.35 4.14 1x9vA6 LEU 64 HB2 0.03 0.12 0.08 -0.04 1.64 1.84 1x9vA6 LEU 64 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1x9vA6 LEU 64 HG 0.00 0.23 0.11 -0.04 1.64 1.94 1x9vA6 LEU 64 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1x9vA6 LEU 64 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1x9vA6 GLN 65 H 0.03 0.28 -0.17 -0.55 8.47 8.06 1x9vA6 GLN 65 HA 0.16 -0.02 0.41 -0.75 4.36 4.16 1x9vA6 GLN 65 HB2 0.09 -0.04 0.14 -0.04 2.15 2.30 1x9vA6 GLN 65 HB3 0.04 0.23 0.36 -0.04 2.02 2.62 1x9vA6 GLN 65 HG2 -0.06 0.13 0.13 -0.04 2.40 2.57 1x9vA6 GLN 65 HG3 -0.14 -0.04 -0.23 -0.04 2.39 1.93 1x9vA6 GLN 65 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.86 1x9vA6 GLN 65 HE22 -0.11 0.01 -0.02 -0.04 7.69 7.53 1x9vA6 GLN 66 H -0.01 1.02 -0.17 -0.55 8.47 8.76 1x9vA6 GLN 66 HA -0.12 -0.01 0.38 -0.75 4.36 3.84 1x9vA6 GLN 66 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.00 1x9vA6 GLN 66 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 1x9vA6 GLN 66 HG2 -0.00 0.03 -0.31 -0.04 2.40 2.08 1x9vA6 GLN 66 HG3 -0.05 -0.04 -0.02 -0.04 2.39 2.24 1x9vA6 GLN 66 HE21 -0.02 0.10 0.06 -0.04 6.97 7.07 1x9vA6 GLN 66 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.59 1x9vA6 LEU 67 H 0.04 0.61 -0.08 -0.55 8.37 8.39 1x9vA6 LEU 67 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 1x9vA6 LEU 67 HB2 0.03 0.16 0.22 -0.04 1.64 2.01 1x9vA6 LEU 67 HB3 0.05 0.03 0.18 -0.04 1.64 1.86 1x9vA6 LEU 67 HG 0.02 -0.03 0.06 -0.04 1.64 1.66 1x9vA6 LEU 67 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1x9vA6 LEU 67 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1x9vA6 LEU 68 H 0.13 1.20 -0.05 -0.55 8.37 9.11 1x9vA6 LEU 68 HA 0.19 -0.05 0.38 -0.75 4.35 4.11 1x9vA6 LEU 68 HB2 0.20 0.24 0.26 -0.04 1.64 2.30 1x9vA6 LEU 68 HB3 0.32 -0.02 0.09 -0.04 1.64 1.99 1x9vA6 LEU 68 HG 0.08 -0.01 0.01 -0.04 1.64 1.69 1x9vA6 LEU 68 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 1x9vA6 LEU 68 HD23 0.17 -0.02 0.01 -0.04 0.89 1.00 1x9vA6 PHE 69 H 0.60 0.69 -0.07 -0.55 8.34 9.00 1x9vA6 PHE 69 HA 0.66 -0.06 0.38 -0.75 4.62 4.85 1x9vA6 PHE 69 HB2 0.11 0.30 0.22 -0.04 3.15 3.74 1x9vA6 PHE 69 HB3 0.15 -0.06 0.02 -0.04 3.06 3.14 1x9vA6 PHE 69 HD2 0.18 0.09 0.09 -0.04 7.28 7.60 1x9vA6 PHE 69 HE2 0.07 -0.02 0.01 -0.04 7.38 7.39 1x9vA6 PHE 69 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29 1x9vA6 ILE 70 H 0.16 0.47 -0.59 -0.55 8.25 7.74 1x9vA6 ILE 70 HA -0.20 -0.01 0.55 -0.75 4.18 3.76 1x9vA6 ILE 70 HB 0.03 0.23 0.19 -0.04 1.89 2.30 1x9vA6 ILE 70 HG12 0.07 0.35 0.10 -0.04 1.49 1.97 1x9vA6 ILE 70 HG13 0.01 -0.08 0.00 -0.04 1.21 1.10 1x9vA6 ILE 70 HG23 -0.05 -0.03 0.01 -0.04 0.93 0.82 1x9vA6 ILE 70 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 1x9vA6 HIS 71 H 0.16 0.67 0.06 -0.55 8.41 8.75 1x9vA6 HIS 71 HA -0.01 0.02 0.45 -0.75 4.63 4.33 1x9vA6 HIS 71 HB2 0.04 -0.03 0.10 -0.04 3.26 3.34 1x9vA6 HIS 71 HB3 0.09 0.21 0.29 -0.04 3.20 3.75 1x9vA6 HIS 71 HD2 0.08 0.00 -0.08 -0.04 6.97 6.92 1x9vA6 HIS 71 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 1x9vA6 PHE 72 H 0.01 0.48 -0.16 -0.55 8.34 8.12 1x9vA6 PHE 72 HA -0.28 0.02 0.72 -0.75 4.62 4.32 1x9vA6 PHE 72 HB2 -0.12 0.00 0.07 -0.04 3.15 3.06 1x9vA6 PHE 72 HB3 -0.10 0.05 0.06 -0.04 3.06 3.02 1x9vA6 PHE 72 HD2 -0.12 -0.05 -0.19 -0.04 7.28 6.87 1x9vA6 PHE 72 HE2 -0.25 -0.08 0.04 -0.04 7.38 7.06 1x9vA6 PHE 72 HZ -0.07 -0.04 0.02 -0.04 7.32 7.19 1x9vA6 ARG 73 H -1.19 0.40 -0.11 -0.55 8.46 7.01 1x9vA6 ARG 73 HA -0.43 0.05 0.37 -0.75 4.34 3.57 1x9vA6 ARG 73 HB2 -0.58 -0.03 0.13 -0.04 1.90 1.38 1x9vA6 ARG 73 HB3 -0.78 0.21 0.30 -0.04 1.80 1.49 1x9vA6 ARG 73 HG2 -0.21 -0.03 -0.00 -0.04 1.67 1.39 1x9vA6 ARG 73 HG3 -0.23 0.07 -0.40 -0.04 1.67 1.07 1x9vA6 ARG 73 HD2 -0.15 0.00 0.11 -0.04 3.22 3.15 1x9vA6 ARG 73 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1x9vA6 ILE 74 H -0.23 0.09 -0.65 -0.55 8.25 6.92 1x9vA6 ILE 74 HA -0.05 0.21 0.77 -0.75 4.18 4.36 1x9vA6 ILE 74 HB -0.07 0.05 -0.02 -0.04 1.89 1.81 1x9vA6 ILE 74 HG12 -0.17 0.05 -0.32 -0.04 1.49 1.01 1x9vA6 ILE 74 HG13 -0.16 0.19 -0.07 -0.04 1.21 1.13 1x9vA6 ILE 74 HG23 -0.10 0.00 0.07 -0.04 0.93 0.86 1x9vA6 ILE 74 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.70 1x9vA6 GLY 75 H -0.15 -0.02 -0.18 -0.55 8.43 7.53 1x9vA6 GLY 75 HA2 -0.02 0.17 0.80 -0.51 4.01 4.44 1x9vA6 GLY 75 HA3 -0.19 0.15 0.38 -0.51 4.01 3.84 1x9vA6 CYS 76 H -0.07 0.11 0.32 -0.55 8.50 8.31 1x9vA6 CYS 76 HA -0.01 0.13 0.69 -0.75 4.58 4.63 1x9vA6 CYS 76 HB2 0.26 0.01 0.26 -0.04 2.97 3.45 1x9vA6 CYS 76 HB3 0.08 0.00 0.10 -0.04 2.97 3.11 1x9vA6 ARG 77 H 0.03 0.08 -0.35 -0.55 8.46 7.66 1x9vA6 ARG 77 HA 0.04 0.17 0.73 -0.75 4.34 4.52 1x9vA6 ARG 77 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 1x9vA6 ARG 77 HB3 0.13 -0.03 -0.24 -0.04 1.80 1.63 1x9vA6 ARG 77 HG2 -0.00 -0.17 0.07 -0.04 1.67 1.53 1x9vA6 ARG 77 HG3 0.04 0.05 -0.48 -0.04 1.67 1.24 1x9vA6 ARG 77 HD2 0.03 0.08 0.02 -0.04 3.22 3.31 1x9vA6 ARG 77 HD3 0.07 -0.07 0.08 -0.04 3.22 3.26 1x9vA6 HIS 78 H 0.05 0.03 -0.60 -0.55 8.41 7.35 1x9vA6 HIS 78 HA -0.02 0.09 0.45 -0.75 4.63 4.40 1x9vA6 HIS 78 HB2 -0.04 0.15 -0.34 -0.04 3.26 3.00 1x9vA6 HIS 78 HB3 -0.04 0.12 0.19 -0.04 3.20 3.42 1x9vA6 HIS 78 HD2 -0.02 0.05 0.07 -0.04 6.97 7.02 1x9vA6 HIS 78 HE1 -0.01 -0.05 0.03 -0.04 7.75 7.68 1x9vA6 SER 79 H -0.04 0.14 -0.12 -0.55 8.46 7.90 1x9vA6 SER 79 HA 0.00 0.19 0.86 -0.75 4.49 4.79 1x9vA6 SER 79 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 1x9vA6 SER 79 HB3 -0.01 -0.15 -0.09 -0.04 3.93 3.64 1x9vA6 ARG 80 H -0.02 0.27 0.14 -0.55 8.46 8.30 1x9vA6 ARG 80 HA -0.07 0.11 0.45 -0.75 4.34 4.07 1x9vA6 ARG 80 HB2 -0.05 0.06 0.09 -0.04 1.90 1.96 1x9vA6 ARG 80 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 1x9vA6 ARG 80 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1x9vA6 ARG 80 HG3 -0.03 -0.03 0.23 -0.04 1.67 1.79 1x9vA6 ARG 80 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.18 1x9vA6 ARG 80 HD3 -0.04 0.03 0.04 -0.04 3.22 3.21 1x9vA6 ILE 81 H -0.02 0.07 -0.77 -0.55 8.25 6.98 1x9vA6 ILE 81 HA -0.01 0.13 0.83 -0.75 4.18 4.37 1x9vA6 ILE 81 HB 0.00 0.02 0.12 -0.04 1.89 1.99 1x9vA6 ILE 81 HG12 -0.00 -0.17 -0.63 -0.04 1.49 0.64 1x9vA6 ILE 81 HG13 0.00 0.02 -0.07 -0.04 1.21 1.13 1x9vA6 ILE 81 HG23 0.00 -0.01 0.05 -0.04 0.93 0.94 1x9vA6 ILE 81 HD13 -0.00 0.05 0.03 -0.04 0.88 0.91 1x9vA6 GLY 82 H -0.02 0.14 -0.10 -0.55 8.43 7.91 1x9vA6 GLY 82 HA2 -0.00 0.21 0.72 -0.51 4.01 4.43 1x9vA6 GLY 82 HA3 -0.01 0.09 0.24 -0.51 4.01 3.82 1x9vA6 ILE 83 H -0.01 -0.01 0.01 -0.55 8.25 7.69 1x9vA6 ILE 83 HA -0.01 0.10 0.33 -0.75 4.18 3.84 1x9vA6 ILE 83 HB -0.01 0.08 0.13 -0.04 1.89 2.05 1x9vA6 ILE 83 HG12 -0.01 0.07 0.07 -0.04 1.49 1.59 1x9vA6 ILE 83 HG13 -0.01 -0.12 0.00 -0.04 1.21 1.05 1x9vA6 ILE 83 HG23 -0.01 0.05 0.06 -0.04 0.93 0.99 1x9vA6 ILE 83 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 1x9vA6 ILE 84 H -0.00 0.07 -0.06 -0.55 8.25 7.70 1x9vA6 ILE 84 HA -0.00 -0.02 0.26 -0.75 4.18 3.67 1x9vA6 ILE 84 HB -0.00 0.29 -0.23 -0.04 1.89 1.91 1x9vA6 ILE 84 HG12 -0.00 -0.21 -0.56 -0.04 1.49 0.67 1x9vA6 ILE 84 HG13 -0.00 0.07 -0.14 -0.04 1.21 1.10 1x9vA6 ILE 84 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.97 1x9vA6 ILE 84 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1x9vA6 GLN 85 H -0.00 -0.28 -0.59 -0.55 8.47 7.05 1x9vA6 GLN 85 HA -0.00 0.27 0.87 -0.75 4.36 4.75 1x9vA6 GLN 85 HB2 -0.01 -0.10 -0.04 -0.04 2.15 1.96 1x9vA6 GLN 85 HB3 -0.01 -0.06 -0.10 -0.04 2.02 1.82 1x9vA6 GLN 85 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.39 1x9vA6 GLN 85 HG3 -0.01 0.26 -0.12 -0.04 2.39 2.48 1x9vA6 GLN 85 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1x9vA6 GLN 85 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1x9vA6 GLN 86 H -0.00 -0.15 0.02 -0.55 8.47 7.79 1x9vA6 GLN 86 HA -0.00 -0.05 0.32 -0.75 4.36 3.88 1x9vA6 GLN 86 HB2 -0.00 0.31 -0.05 -0.04 2.15 2.37 1x9vA6 GLN 86 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1x9vA6 GLN 86 HG2 -0.00 -0.19 -0.17 -0.04 2.40 2.00 1x9vA6 GLN 86 HG3 -0.00 0.11 -0.33 -0.04 2.39 2.12 1x9vA6 GLN 86 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 1x9vA6 GLN 86 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1x9vA6 ARG 87 H -0.00 -0.10 -0.13 -0.55 8.46 7.67 1x9vA6 ARG 87 HA -0.00 0.28 0.81 -0.75 4.34 4.67 1x9vA6 ARG 87 HB2 -0.00 0.06 -0.00 -0.04 1.90 1.91 1x9vA6 ARG 87 HB3 -0.00 0.10 -0.20 -0.04 1.80 1.65 1x9vA6 ARG 87 HG2 -0.01 -0.14 -0.13 -0.04 1.67 1.35 1x9vA6 ARG 87 HG3 -0.01 -0.04 -0.50 -0.04 1.67 1.08 1x9vA6 ARG 87 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.02 1x9vA6 ARG 87 HD3 -0.01 0.06 -0.15 -0.04 3.22 3.08 1x9vA6 ARG 88 H -0.00 -0.15 -0.02 -0.55 8.46 7.74 1x9vA6 ARG 88 HA -0.00 -0.07 0.38 -0.75 4.34 3.89 1x9vA6 ARG 88 HB2 -0.00 0.09 -0.73 -0.04 1.90 1.22 1x9vA6 ARG 88 HB3 -0.00 0.06 0.21 -0.04 1.80 2.02 1x9vA6 ARG 88 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 1x9vA6 ARG 88 HG3 -0.00 -0.06 -0.07 -0.04 1.67 1.50 1x9vA6 ARG 88 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1x9vA6 ARG 88 HD3 -0.00 0.08 0.03 -0.04 3.22 3.29 1x9vA6 THR 89 H -0.01 -0.01 0.08 -0.55 8.28 7.79 1x9vA6 THR 89 HA -0.01 0.25 0.63 -0.75 4.39 4.51 1x9vA6 THR 89 HB -0.01 0.13 -0.37 -0.04 4.32 4.03 1x9vA6 THR 89 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1x9vA6 ARG 90 H -0.01 0.08 0.10 -0.55 8.46 8.09 1x9vA6 ARG 90 HA -0.01 0.21 0.91 -0.75 4.34 4.70 1x9vA6 ARG 90 HB2 -0.01 0.10 0.06 -0.04 1.90 2.01 1x9vA6 ARG 90 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 1x9vA6 ARG 90 HG2 -0.01 -0.10 0.24 -0.04 1.67 1.76 1x9vA6 ARG 90 HG3 -0.01 0.17 -0.01 -0.04 1.67 1.79 1x9vA6 ARG 90 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.20 1x9vA6 ARG 90 HD3 -0.01 -0.08 0.11 -0.04 3.22 3.20 1x9vA6 ASN 91 H -0.01 0.21 0.16 -0.55 8.53 8.35 1x9vA6 ASN 91 HA -0.00 0.04 0.32 -0.75 4.76 4.37 1x9vA6 ASN 91 HB2 -0.01 -0.08 -0.31 -0.04 2.88 2.45 1x9vA6 ASN 91 HB3 -0.00 0.22 0.10 -0.04 2.79 3.07 1x9vA6 ASN 91 HD21 -0.00 0.09 -0.04 -0.04 7.03 7.03 1x9vA6 ASN 91 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 1x9vA6 GLY 92 H -0.01 0.06 -0.61 -0.55 8.43 7.33 1x9vA6 GLY 92 HA2 -0.00 0.03 0.15 -0.51 4.01 3.68 1x9vA6 GLY 92 HA3 -0.00 0.09 0.37 -0.51 4.01 3.95 1x9vA6 ALA 93 H -0.00 0.56 -0.56 -0.55 8.40 7.85 1x9vA6 ALA 93 HA -0.00 -0.06 0.25 -0.75 4.34 3.78 1x9vA6 ALA 93 HB3 -0.00 -0.02 -0.17 -0.04 1.41 1.18 1x9vA6 SER 94 H -0.00 0.26 -0.65 -0.55 8.46 7.53 1x9vA6 SER 94 HA -0.00 0.11 0.87 -0.75 4.49 4.71 1x9vA6 SER 94 HB2 -0.00 0.06 -0.06 -0.04 3.95 3.91 1x9vA6 SER 94 HB3 -0.00 0.07 0.02 -0.04 3.93 3.97 1x9vA6 LYS 95 H -0.00 0.05 0.11 -0.55 8.42 8.03 1x9vA6 LYS 95 HA -0.00 -0.02 0.32 -0.75 4.32 3.86 1x9vA6 LYS 95 HB2 -0.00 0.29 -0.21 -0.04 1.87 1.91 1x9vA6 LYS 95 HB3 -0.00 -0.15 0.13 -0.04 1.79 1.73 1x9vA6 LYS 95 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.45 1x9vA6 LYS 95 HG3 -0.00 -0.02 -0.26 -0.04 1.46 1.14 1x9vA6 LYS 95 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1x9vA6 LYS 95 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1x9vA6 LYS 95 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1x9vA6 LYS 95 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.92 1x9vA6 SER 96 H -0.00 0.05 0.06 -0.55 8.46 8.02 1x9vA6 SER 96 HA -0.00 0.19 0.45 -0.75 4.49 4.38 1x9vA6 SER 96 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 1x9vA6 SER 96 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99