============================================================================= 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 4.718 4.490 3.279 -99.200 -91.000 TRP6 3 1.020 3.927 6.683 3.797 -99.200 -91.000 PHE 18 1.000 -16.386 6.079 -4.605 -99.200 -91.000 HIS 20 0.900 -22.784 12.150 1.786 -99.200 -91.000 PHE 21 1.000 -21.886 7.809 -4.716 -99.200 -91.000 HIS 27 0.900 -33.619 4.680 1.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA2 ASP 52 HA -0.03 -0.08 0.05 -0.75 4.63 3.81 1x9vA2 ASP 52 HB2 -0.05 0.03 -0.00 -0.04 2.71 2.65 1x9vA2 ASP 52 HB3 -0.06 0.04 0.06 -0.04 2.70 2.70 1x9vA2 THR 53 H -0.12 0.24 0.10 -0.55 8.28 7.95 1x9vA2 THR 53 HA -0.40 0.16 0.49 -0.75 4.39 3.89 1x9vA2 THR 53 HB -0.83 0.04 0.05 -0.04 4.32 3.54 1x9vA2 THR 53 HG23 -0.20 0.04 0.04 -0.04 1.22 1.06 1x9vA2 TRP 54 H -0.04 0.07 0.11 -0.55 7.97 7.56 1x9vA2 TRP 54 HA -0.00 0.28 0.90 -0.75 4.62 5.04 1x9vA2 TRP 54 HB2 -0.00 -0.01 0.17 -0.04 3.23 3.34 1x9vA2 TRP 54 HB3 -0.00 0.03 0.05 -0.04 3.23 3.27 1x9vA2 TRP 54 HD1 -0.00 0.02 0.02 -0.04 7.22 7.21 1x9vA2 TRP 54 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.18 1x9vA2 TRP 54 HE3 -0.00 -0.14 0.14 -0.04 7.59 7.55 1x9vA2 TRP 54 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 1x9vA2 TRP 54 HZ3 -0.00 0.00 0.02 -0.04 7.13 7.12 1x9vA2 TRP 54 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.17 1x9vA2 THR 55 H 0.17 0.11 0.11 -0.55 8.28 8.12 1x9vA2 THR 55 HA 0.10 0.05 0.36 -0.75 4.39 4.15 1x9vA2 THR 55 HB 0.04 0.06 0.01 -0.04 4.32 4.39 1x9vA2 THR 55 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 1x9vA2 GLY 56 H 0.04 -0.03 -1.13 -0.55 8.43 6.75 1x9vA2 GLY 56 HA2 0.01 0.12 0.50 -0.51 4.01 4.13 1x9vA2 GLY 56 HA3 -0.01 0.20 0.13 -0.51 4.01 3.82 1x9vA2 VAL 57 H 0.12 0.35 -0.28 -0.55 8.24 7.89 1x9vA2 VAL 57 HA 0.08 0.16 0.69 -0.75 4.13 4.31 1x9vA2 VAL 57 HB 0.46 -0.05 0.31 -0.04 2.12 2.80 1x9vA2 VAL 57 HG13 0.25 -0.02 -0.04 -0.04 0.97 1.12 1x9vA2 VAL 57 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 1x9vA2 GLU 58 H 0.18 0.68 0.17 -0.55 8.60 9.08 1x9vA2 GLU 58 HA 0.05 0.06 0.37 -0.75 4.29 4.02 1x9vA2 GLU 58 HB2 0.09 0.01 0.08 -0.04 2.09 2.24 1x9vA2 GLU 58 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 1x9vA2 GLU 58 HG2 0.06 -0.01 0.05 -0.04 2.34 2.40 1x9vA2 GLU 58 HG3 0.07 -0.03 -0.05 -0.04 2.34 2.28 1x9vA2 ALA 59 H 0.05 0.33 -0.26 -0.55 8.40 7.98 1x9vA2 ALA 59 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1x9vA2 ALA 59 HB3 0.02 0.06 0.07 -0.04 1.41 1.51 1x9vA2 LEU 60 H 0.04 0.23 -1.04 -0.55 8.37 7.05 1x9vA2 LEU 60 HA 0.02 0.04 0.66 -0.75 4.35 4.31 1x9vA2 LEU 60 HB2 0.05 0.03 0.34 -0.04 1.64 2.02 1x9vA2 LEU 60 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 1x9vA2 LEU 60 HG 0.02 0.04 0.03 -0.04 1.64 1.68 1x9vA2 LEU 60 HD13 0.01 -0.06 0.05 -0.04 0.93 0.89 1x9vA2 LEU 60 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1x9vA2 ILE 61 H 0.03 0.54 0.01 -0.55 8.25 8.28 1x9vA2 ILE 61 HA 0.02 0.05 0.52 -0.75 4.18 4.02 1x9vA2 ILE 61 HB 0.02 0.15 0.26 -0.04 1.89 2.28 1x9vA2 ILE 61 HG12 0.05 -0.01 -0.01 -0.04 1.49 1.47 1x9vA2 ILE 61 HG13 0.07 0.21 -0.15 -0.04 1.21 1.29 1x9vA2 ILE 61 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1x9vA2 ILE 61 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 1x9vA2 ARG 62 H -0.00 0.44 -0.09 -0.55 8.46 8.25 1x9vA2 ARG 62 HA -0.05 0.09 0.61 -0.75 4.34 4.24 1x9vA2 ARG 62 HB2 -0.07 -0.01 -0.00 -0.04 1.90 1.78 1x9vA2 ARG 62 HB3 -0.03 0.03 0.05 -0.04 1.80 1.80 1x9vA2 ARG 62 HG2 -0.01 0.01 0.15 -0.04 1.67 1.78 1x9vA2 ARG 62 HG3 -0.03 0.05 -0.08 -0.04 1.67 1.57 1x9vA2 ARG 62 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1x9vA2 ARG 62 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1x9vA2 ILE 63 H -0.01 0.42 -0.14 -0.55 8.25 7.97 1x9vA2 ILE 63 HA -0.02 -0.00 0.36 -0.75 4.18 3.76 1x9vA2 ILE 63 HB 0.00 0.15 0.31 -0.04 1.89 2.31 1x9vA2 ILE 63 HG12 0.00 -0.00 0.07 -0.04 1.49 1.52 1x9vA2 ILE 63 HG13 -0.00 -0.07 0.08 -0.04 1.21 1.18 1x9vA2 ILE 63 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1x9vA2 ILE 63 HD13 -0.01 -0.06 0.12 -0.04 0.88 0.89 1x9vA2 LEU 64 H 0.00 0.27 -0.61 -0.55 8.37 7.49 1x9vA2 LEU 64 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1x9vA2 LEU 64 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1x9vA2 LEU 64 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 1x9vA2 LEU 64 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1x9vA2 LEU 64 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 1x9vA2 LEU 64 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1x9vA2 GLN 65 H -0.00 0.27 -0.10 -0.55 8.47 8.09 1x9vA2 GLN 65 HA 0.09 -0.00 0.42 -0.75 4.36 4.12 1x9vA2 GLN 65 HB2 0.01 -0.03 0.12 -0.04 2.15 2.20 1x9vA2 GLN 65 HB3 -0.01 0.13 0.23 -0.04 2.02 2.33 1x9vA2 GLN 65 HG2 -0.12 0.07 0.23 -0.04 2.40 2.55 1x9vA2 GLN 65 HG3 -0.35 -0.01 -0.35 -0.04 2.39 1.64 1x9vA2 GLN 65 HE21 -0.04 0.16 0.01 -0.04 6.97 7.06 1x9vA2 GLN 65 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 1x9vA2 GLN 66 H -0.06 1.08 -0.25 -0.55 8.47 8.70 1x9vA2 GLN 66 HA -0.20 -0.02 0.34 -0.75 4.36 3.73 1x9vA2 GLN 66 HB2 -0.07 0.10 -0.10 -0.04 2.15 2.04 1x9vA2 GLN 66 HB3 -0.02 0.08 0.10 -0.04 2.02 2.13 1x9vA2 GLN 66 HG2 -0.11 -0.03 -0.00 -0.04 2.40 2.22 1x9vA2 GLN 66 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.20 1x9vA2 GLN 66 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1x9vA2 GLN 66 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.55 1x9vA2 LEU 67 H 0.03 0.67 -0.05 -0.55 8.37 8.47 1x9vA2 LEU 67 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1x9vA2 LEU 67 HB2 0.03 0.22 0.27 -0.04 1.64 2.12 1x9vA2 LEU 67 HB3 0.06 0.01 0.12 -0.04 1.64 1.78 1x9vA2 LEU 67 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 1x9vA2 LEU 67 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1x9vA2 LEU 67 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1x9vA2 LEU 68 H 0.13 0.63 -0.16 -0.55 8.37 8.43 1x9vA2 LEU 68 HA 0.25 -0.06 0.38 -0.75 4.35 4.16 1x9vA2 LEU 68 HB2 0.20 0.16 0.23 -0.04 1.64 2.20 1x9vA2 LEU 68 HB3 0.33 -0.00 0.03 -0.04 1.64 1.96 1x9vA2 LEU 68 HG 0.13 0.02 0.05 -0.04 1.64 1.79 1x9vA2 LEU 68 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.01 1x9vA2 LEU 68 HD23 0.25 -0.02 0.03 -0.04 0.89 1.12 1x9vA2 PHE 69 H 0.53 0.70 -0.12 -0.55 8.34 8.89 1x9vA2 PHE 69 HA 0.67 -0.06 0.34 -0.75 4.62 4.81 1x9vA2 PHE 69 HB2 0.11 0.32 0.26 -0.04 3.15 3.80 1x9vA2 PHE 69 HB3 0.12 -0.06 -0.01 -0.04 3.06 3.07 1x9vA2 PHE 69 HD2 0.16 0.01 0.04 -0.04 7.28 7.45 1x9vA2 PHE 69 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.35 1x9vA2 PHE 69 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.26 1x9vA2 ILE 70 H 0.16 0.50 -0.41 -0.55 8.25 7.95 1x9vA2 ILE 70 HA -0.18 0.02 0.42 -0.75 4.18 3.69 1x9vA2 ILE 70 HB 0.05 0.31 0.24 -0.04 1.89 2.44 1x9vA2 ILE 70 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.38 1x9vA2 ILE 70 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.10 1x9vA2 ILE 70 HG23 -0.02 -0.05 -0.10 -0.04 0.93 0.71 1x9vA2 ILE 70 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 1x9vA2 HIS 71 H 0.16 0.59 0.06 -0.55 8.41 8.67 1x9vA2 HIS 71 HA -0.02 -0.04 0.42 -0.75 4.63 4.23 1x9vA2 HIS 71 HB2 0.04 -0.02 0.12 -0.04 3.26 3.37 1x9vA2 HIS 71 HB3 0.10 0.25 0.31 -0.04 3.20 3.82 1x9vA2 HIS 71 HD2 0.08 0.01 -0.01 -0.04 6.97 7.00 1x9vA2 HIS 71 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1x9vA2 PHE 72 H 0.03 0.56 -0.15 -0.55 8.34 8.23 1x9vA2 PHE 72 HA -0.38 -0.01 0.53 -0.75 4.62 4.00 1x9vA2 PHE 72 HB2 -0.20 -0.03 0.10 -0.04 3.15 2.99 1x9vA2 PHE 72 HB3 -0.20 -0.00 0.07 -0.04 3.06 2.89 1x9vA2 PHE 72 HD2 -0.14 -0.05 -0.12 -0.04 7.28 6.93 1x9vA2 PHE 72 HE2 -0.43 -0.09 0.01 -0.04 7.38 6.83 1x9vA2 PHE 72 HZ -0.24 -0.06 -0.02 -0.04 7.32 6.96 1x9vA2 ARG 73 H -0.74 0.32 -0.48 -0.55 8.46 7.01 1x9vA2 ARG 73 HA -0.31 0.16 0.77 -0.75 4.34 4.21 1x9vA2 ARG 73 HB2 -0.38 -0.04 0.11 -0.04 1.90 1.54 1x9vA2 ARG 73 HB3 -1.61 0.03 0.02 -0.04 1.80 0.20 1x9vA2 ARG 73 HG2 -0.45 0.02 -0.01 -0.04 1.67 1.20 1x9vA2 ARG 73 HG3 -0.36 0.26 0.03 -0.04 1.67 1.56 1x9vA2 ARG 73 HD2 -0.14 -0.07 -0.12 -0.04 3.22 2.85 1x9vA2 ARG 73 HD3 -0.17 0.03 -0.06 -0.04 3.22 2.98 1x9vA2 ILE 74 H -0.19 0.09 -0.16 -0.55 8.25 7.44 1x9vA2 ILE 74 HA -0.11 0.41 0.52 -0.75 4.18 4.24 1x9vA2 ILE 74 HB -0.06 0.17 -0.02 -0.04 1.89 1.93 1x9vA2 ILE 74 HG12 -0.12 0.08 -0.09 -0.04 1.49 1.32 1x9vA2 ILE 74 HG13 -0.14 0.01 -0.32 -0.04 1.21 0.71 1x9vA2 ILE 74 HG23 -0.07 -0.06 -0.13 -0.04 0.93 0.63 1x9vA2 ILE 74 HD13 -0.06 -0.04 -0.05 -0.04 0.88 0.69 1x9vA2 GLY 75 H -0.02 0.41 0.21 -0.55 8.43 8.48 1x9vA2 GLY 75 HA2 0.05 0.12 0.82 -0.51 4.01 4.50 1x9vA2 GLY 75 HA3 0.15 0.07 0.41 -0.51 4.01 4.13 1x9vA2 CYS 76 H -0.07 0.34 0.17 -0.55 8.50 8.40 1x9vA2 CYS 76 HA 0.02 0.05 0.42 -0.75 4.58 4.31 1x9vA2 CYS 76 HB2 -0.01 0.31 0.13 -0.04 2.97 3.36 1x9vA2 CYS 76 HB3 0.00 -0.01 0.15 -0.04 2.97 3.07 1x9vA2 ARG 77 H 0.01 -0.12 -1.08 -0.55 8.46 6.71 1x9vA2 ARG 77 HA 0.05 0.12 0.65 -0.75 4.34 4.40 1x9vA2 ARG 77 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 1x9vA2 ARG 77 HB3 0.02 -0.02 -0.32 -0.04 1.80 1.44 1x9vA2 ARG 77 HG2 -0.07 -0.17 -0.33 -0.04 1.67 1.07 1x9vA2 ARG 77 HG3 -0.02 -0.05 -0.84 -0.04 1.67 0.72 1x9vA2 ARG 77 HD2 -0.03 0.16 0.05 -0.04 3.22 3.36 1x9vA2 ARG 77 HD3 0.10 -0.03 0.02 -0.04 3.22 3.28 1x9vA2 HIS 78 H 0.07 -0.01 -0.53 -0.55 8.41 7.40 1x9vA2 HIS 78 HA 0.00 -0.08 0.49 -0.75 4.63 4.29 1x9vA2 HIS 78 HB2 -0.00 -0.11 0.01 -0.04 3.26 3.12 1x9vA2 HIS 78 HB3 -0.00 -0.01 -0.81 -0.04 3.20 2.34 1x9vA2 HIS 78 HD2 -0.00 -0.09 -0.06 -0.04 6.97 6.77 1x9vA2 HIS 78 HE1 -0.01 -0.19 -0.04 -0.04 7.75 7.47 1x9vA2 SER 79 H -0.27 -0.03 0.17 -0.55 8.46 7.78 1x9vA2 SER 79 HA -0.23 0.12 0.47 -0.75 4.49 4.10 1x9vA2 SER 79 HB2 -0.21 -0.14 0.18 -0.04 3.95 3.75 1x9vA2 SER 79 HB3 -0.14 0.01 0.18 -0.04 3.93 3.95 1x9vA2 ARG 80 H -0.18 0.10 0.09 -0.55 8.46 7.92 1x9vA2 ARG 80 HA -0.08 0.27 0.75 -0.75 4.34 4.53 1x9vA2 ARG 80 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.80 1x9vA2 ARG 80 HB3 -0.04 -0.01 0.09 -0.04 1.80 1.80 1x9vA2 ARG 80 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 1x9vA2 ARG 80 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 1x9vA2 ARG 80 HD2 0.00 -0.06 0.11 -0.04 3.22 3.23 1x9vA2 ARG 80 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1x9vA2 ILE 81 H -0.19 0.08 -0.33 -0.55 8.25 7.27 1x9vA2 ILE 81 HA 0.00 0.09 0.39 -0.75 4.18 3.91 1x9vA2 ILE 81 HB 0.03 0.04 0.15 -0.04 1.89 2.06 1x9vA2 ILE 81 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1x9vA2 ILE 81 HG13 0.19 0.04 -0.11 -0.04 1.21 1.30 1x9vA2 ILE 81 HG23 -0.04 -0.01 0.04 -0.04 0.93 0.87 1x9vA2 ILE 81 HD13 0.10 0.01 0.07 -0.04 0.88 1.01 1x9vA2 GLY 82 H 0.04 0.73 0.03 -0.55 8.43 8.68 1x9vA2 GLY 82 HA2 0.05 0.15 0.67 -0.51 4.01 4.37 1x9vA2 GLY 82 HA3 0.07 -0.10 0.23 -0.51 4.01 3.71 1x9vA2 ILE 83 H 0.03 0.07 0.04 -0.55 8.25 7.84 1x9vA2 ILE 83 HA 0.01 0.13 0.50 -0.75 4.18 4.07 1x9vA2 ILE 83 HB 0.01 0.04 0.09 -0.04 1.89 2.00 1x9vA2 ILE 83 HG12 0.01 -0.12 0.12 -0.04 1.49 1.46 1x9vA2 ILE 83 HG13 0.01 0.15 -0.03 -0.04 1.21 1.30 1x9vA2 ILE 83 HG23 0.02 0.03 0.09 -0.04 0.93 1.02 1x9vA2 ILE 83 HD13 0.01 0.04 0.06 -0.04 0.88 0.95 1x9vA2 ILE 84 H 0.01 -0.10 0.05 -0.55 8.25 7.67 1x9vA2 ILE 84 HA 0.01 0.33 0.87 -0.75 4.18 4.63 1x9vA2 ILE 84 HB 0.01 -0.19 0.20 -0.04 1.89 1.87 1x9vA2 ILE 84 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 1x9vA2 ILE 84 HG13 0.01 0.05 -0.79 -0.04 1.21 0.44 1x9vA2 ILE 84 HG23 0.00 0.02 0.00 -0.04 0.93 0.92 1x9vA2 ILE 84 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1x9vA2 GLN 85 H 0.01 0.09 0.14 -0.55 8.47 8.16 1x9vA2 GLN 85 HA 0.01 0.30 0.79 -0.75 4.36 4.70 1x9vA2 GLN 85 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 1x9vA2 GLN 85 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1x9vA2 GLN 85 HG2 0.00 0.10 -0.02 -0.04 2.40 2.43 1x9vA2 GLN 85 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1x9vA2 GLN 85 HE21 0.00 0.05 0.07 -0.04 6.97 7.05 1x9vA2 GLN 85 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1x9vA2 GLN 86 H 0.01 -0.09 -0.19 -0.55 8.47 7.66 1x9vA2 GLN 86 HA 0.01 -0.04 0.23 -0.75 4.36 3.80 1x9vA2 GLN 86 HB2 0.03 0.01 -0.29 -0.04 2.15 1.86 1x9vA2 GLN 86 HB3 0.02 0.19 0.09 -0.04 2.02 2.28 1x9vA2 GLN 86 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 1x9vA2 GLN 86 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 1x9vA2 GLN 86 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1x9vA2 GLN 86 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1x9vA2 ARG 87 H 0.01 -0.10 -0.18 -0.55 8.46 7.64 1x9vA2 ARG 87 HA 0.01 0.26 0.82 -0.75 4.34 4.67 1x9vA2 ARG 87 HB2 0.01 -0.12 -0.10 -0.04 1.90 1.65 1x9vA2 ARG 87 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1x9vA2 ARG 87 HG2 0.01 0.33 -0.48 -0.04 1.67 1.49 1x9vA2 ARG 87 HG3 0.01 -0.05 -0.12 -0.04 1.67 1.47 1x9vA2 ARG 87 HD2 0.01 -0.03 0.07 -0.04 3.22 3.22 1x9vA2 ARG 87 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1x9vA2 ARG 88 H 0.01 -0.07 -0.09 -0.55 8.46 7.76 1x9vA2 ARG 88 HA 0.00 0.20 0.76 -0.75 4.34 4.55 1x9vA2 ARG 88 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 1x9vA2 ARG 88 HB3 0.00 0.07 -0.15 -0.04 1.80 1.68 1x9vA2 ARG 88 HG2 0.01 -0.12 0.12 -0.04 1.67 1.63 1x9vA2 ARG 88 HG3 0.00 0.05 0.13 -0.04 1.67 1.82 1x9vA2 ARG 88 HD2 0.00 0.06 -0.11 -0.04 3.22 3.13 1x9vA2 ARG 88 HD3 0.00 -0.12 0.01 -0.04 3.22 3.07 1x9vA2 THR 89 H 0.00 0.16 -0.13 -0.55 8.28 7.77 1x9vA2 THR 89 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1x9vA2 THR 89 HB 0.00 0.12 0.18 -0.04 4.32 4.58 1x9vA2 THR 89 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1x9vA2 ARG 90 H 0.00 0.18 0.03 -0.55 8.46 8.12 1x9vA2 ARG 90 HA 0.00 0.04 0.51 -0.75 4.34 4.14 1x9vA2 ARG 90 HB2 -0.00 0.04 0.18 -0.04 1.90 2.08 1x9vA2 ARG 90 HB3 -0.00 0.01 0.08 -0.04 1.80 1.84 1x9vA2 ARG 90 HG2 -0.00 -0.03 0.07 -0.04 1.67 1.67 1x9vA2 ARG 90 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.61 1x9vA2 ARG 90 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 1x9vA2 ARG 90 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1x9vA2 ASN 91 H 0.00 0.45 -0.73 -0.55 8.53 7.71 1x9vA2 ASN 91 HA 0.00 0.10 0.47 -0.75 4.76 4.58 1x9vA2 ASN 91 HB2 -0.00 -0.02 -0.56 -0.04 2.88 2.26 1x9vA2 ASN 91 HB3 0.00 -0.03 0.09 -0.04 2.79 2.81 1x9vA2 ASN 91 HD21 0.00 -0.05 -0.26 -0.04 7.03 6.68 1x9vA2 ASN 91 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.63 1x9vA2 GLY 92 H 0.00 0.16 0.03 -0.55 8.43 8.08 1x9vA2 GLY 92 HA2 0.00 0.16 0.81 -0.51 4.01 4.47 1x9vA2 GLY 92 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 1x9vA2 ALA 93 H 0.00 0.27 0.03 -0.55 8.40 8.15 1x9vA2 ALA 93 HA 0.00 0.20 0.83 -0.75 4.34 4.62 1x9vA2 ALA 93 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 1x9vA2 SER 94 H 0.00 0.21 -0.02 -0.55 8.46 8.11 1x9vA2 SER 94 HA 0.00 0.04 0.51 -0.75 4.49 4.29 1x9vA2 SER 94 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1x9vA2 SER 94 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 1x9vA2 LYS 95 H 0.00 0.15 0.19 -0.55 8.42 8.21 1x9vA2 LYS 95 HA 0.00 0.01 0.33 -0.75 4.32 3.90 1x9vA2 LYS 95 HB2 0.00 -0.09 -0.31 -0.04 1.87 1.42 1x9vA2 LYS 95 HB3 0.00 0.10 0.19 -0.04 1.79 2.04 1x9vA2 LYS 95 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1x9vA2 LYS 95 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1x9vA2 LYS 95 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1x9vA2 LYS 95 HD3 0.00 -0.06 0.08 -0.04 1.68 1.67 1x9vA2 LYS 95 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1x9vA2 LYS 95 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1x9vA2 SER 96 H 0.00 0.11 -0.38 -0.55 8.46 7.64 1x9vA2 SER 96 HA 0.00 0.00 0.05 -0.75 4.49 3.79 1x9vA2 SER 96 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1x9vA2 SER 96 HB3 0.00 -0.06 -0.16 -0.04 3.93 3.67