============================================================================= 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 3.456 3.218 1.980 -99.200 -91.000 TRP6 3 1.020 1.901 4.988 1.540 -99.200 -91.000 PHE 18 1.000 -16.829 6.015 -4.952 -99.200 -91.000 HIS 20 0.900 -20.879 12.391 2.103 -99.200 -91.000 PHE 21 1.000 -21.463 8.341 -4.485 -99.200 -91.000 HIS 27 0.900 -31.852 8.710 3.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA4 ASP 52 HA -0.06 -0.06 0.09 -0.75 4.63 3.85 1x9vA4 ASP 52 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 1x9vA4 ASP 52 HB3 -0.02 0.07 0.05 -0.04 2.70 2.77 1x9vA4 THR 53 H 0.02 0.18 0.04 -0.55 8.28 7.96 1x9vA4 THR 53 HA 0.06 0.06 0.41 -0.75 4.39 4.17 1x9vA4 THR 53 HB 0.15 0.05 0.37 -0.04 4.32 4.84 1x9vA4 THR 53 HG23 0.08 0.00 0.02 -0.04 1.22 1.28 1x9vA4 TRP 54 H 0.17 0.80 0.41 -0.55 7.97 8.80 1x9vA4 TRP 54 HA -0.00 0.24 0.90 -0.75 4.62 5.01 1x9vA4 TRP 54 HB2 -0.00 0.06 0.06 -0.04 3.23 3.31 1x9vA4 TRP 54 HB3 -0.00 0.04 0.08 -0.04 3.23 3.31 1x9vA4 TRP 54 HD1 -0.00 0.06 0.05 -0.04 7.22 7.29 1x9vA4 TRP 54 HE1 -0.00 0.04 -0.01 -0.04 10.20 10.19 1x9vA4 TRP 54 HE3 0.00 0.05 0.09 -0.04 7.59 7.69 1x9vA4 TRP 54 HZ2 -0.00 0.05 0.00 -0.04 7.44 7.45 1x9vA4 TRP 54 HZ3 0.00 0.05 -0.01 -0.04 7.13 7.13 1x9vA4 TRP 54 HH2 0.00 0.05 -0.01 -0.04 7.19 7.20 1x9vA4 THR 55 H -0.25 0.48 0.15 -0.55 8.28 8.11 1x9vA4 THR 55 HA -1.05 -0.01 0.42 -0.75 4.39 3.00 1x9vA4 THR 55 HB -0.20 0.05 0.07 -0.04 4.32 4.21 1x9vA4 THR 55 HG23 -0.22 -0.00 0.04 -0.04 1.22 0.99 1x9vA4 GLY 56 H -0.19 0.04 -0.98 -0.55 8.43 6.76 1x9vA4 GLY 56 HA2 -0.13 0.06 0.23 -0.51 4.01 3.67 1x9vA4 GLY 56 HA3 -0.08 0.06 0.11 -0.51 4.01 3.60 1x9vA4 VAL 57 H -0.39 0.72 -0.54 -0.55 8.24 7.47 1x9vA4 VAL 57 HA -0.06 0.16 0.67 -0.75 4.13 4.14 1x9vA4 VAL 57 HB -0.31 -0.02 0.18 -0.04 2.12 1.92 1x9vA4 VAL 57 HG13 0.26 -0.00 -0.05 -0.04 0.97 1.13 1x9vA4 VAL 57 HG23 0.21 0.00 -0.01 -0.04 0.95 1.11 1x9vA4 GLU 58 H -1.18 0.23 0.09 -0.55 8.60 7.20 1x9vA4 GLU 58 HA -0.21 0.06 0.40 -0.75 4.29 3.79 1x9vA4 GLU 58 HB2 -0.91 -0.01 0.25 -0.04 2.09 1.38 1x9vA4 GLU 58 HB3 -0.31 0.05 0.05 -0.04 1.99 1.75 1x9vA4 GLU 58 HG2 -0.14 -0.01 0.08 -0.04 2.34 2.24 1x9vA4 GLU 58 HG3 -0.33 0.02 0.05 -0.04 2.34 2.04 1x9vA4 ALA 59 H -0.30 0.57 -0.10 -0.55 8.40 8.02 1x9vA4 ALA 59 HA -0.11 0.01 0.43 -0.75 4.34 3.91 1x9vA4 ALA 59 HB3 -0.13 0.06 0.04 -0.04 1.41 1.34 1x9vA4 LEU 60 H -0.14 0.34 -0.90 -0.55 8.37 7.13 1x9vA4 LEU 60 HA -0.04 0.07 0.72 -0.75 4.35 4.34 1x9vA4 LEU 60 HB2 -0.07 0.06 0.35 -0.04 1.64 1.94 1x9vA4 LEU 60 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.59 1x9vA4 LEU 60 HG -0.07 -0.00 0.00 -0.04 1.64 1.53 1x9vA4 LEU 60 HD13 -0.02 -0.07 0.05 -0.04 0.93 0.85 1x9vA4 LEU 60 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 1x9vA4 ILE 61 H -0.07 0.53 0.04 -0.55 8.25 8.21 1x9vA4 ILE 61 HA 0.01 0.08 0.57 -0.75 4.18 4.09 1x9vA4 ILE 61 HB -0.01 0.10 0.22 -0.04 1.89 2.15 1x9vA4 ILE 61 HG12 0.07 -0.01 -0.03 -0.04 1.49 1.48 1x9vA4 ILE 61 HG13 0.01 0.16 -0.10 -0.04 1.21 1.24 1x9vA4 ILE 61 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.91 1x9vA4 ILE 61 HD13 0.12 -0.06 -0.32 -0.04 0.88 0.59 1x9vA4 ARG 62 H -0.04 0.47 -0.03 -0.55 8.46 8.31 1x9vA4 ARG 62 HA -0.01 0.10 0.60 -0.75 4.34 4.27 1x9vA4 ARG 62 HB2 -0.05 -0.00 0.02 -0.04 1.90 1.82 1x9vA4 ARG 62 HB3 -0.04 0.04 0.08 -0.04 1.80 1.84 1x9vA4 ARG 62 HG2 -0.06 0.02 0.19 -0.04 1.67 1.77 1x9vA4 ARG 62 HG3 -0.05 0.07 -0.03 -0.04 1.67 1.62 1x9vA4 ARG 62 HD2 -0.07 0.00 0.04 -0.04 3.22 3.15 1x9vA4 ARG 62 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 1x9vA4 ILE 63 H -0.04 0.34 -0.18 -0.55 8.25 7.82 1x9vA4 ILE 63 HA -0.02 0.01 0.35 -0.75 4.18 3.76 1x9vA4 ILE 63 HB -0.03 0.20 0.29 -0.04 1.89 2.31 1x9vA4 ILE 63 HG12 -0.03 0.02 0.10 -0.04 1.49 1.54 1x9vA4 ILE 63 HG13 -0.02 -0.05 0.08 -0.04 1.21 1.17 1x9vA4 ILE 63 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 1x9vA4 ILE 63 HD13 -0.04 0.01 0.08 -0.04 0.88 0.89 1x9vA4 LEU 64 H -0.00 0.24 -0.69 -0.55 8.37 7.37 1x9vA4 LEU 64 HA 0.02 0.04 0.39 -0.75 4.35 4.04 1x9vA4 LEU 64 HB2 0.01 0.22 0.11 -0.04 1.64 1.94 1x9vA4 LEU 64 HB3 0.03 0.00 0.01 -0.04 1.64 1.64 1x9vA4 LEU 64 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 1x9vA4 LEU 64 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 1x9vA4 LEU 64 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1x9vA4 GLN 65 H 0.03 0.34 -0.14 -0.55 8.47 8.15 1x9vA4 GLN 65 HA 0.13 -0.00 0.41 -0.75 4.36 4.14 1x9vA4 GLN 65 HB2 0.10 -0.03 0.11 -0.04 2.15 2.29 1x9vA4 GLN 65 HB3 0.04 0.20 0.27 -0.04 2.02 2.49 1x9vA4 GLN 65 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 1x9vA4 GLN 65 HG3 -0.02 0.17 0.14 -0.04 2.39 2.63 1x9vA4 GLN 65 HE21 0.14 0.01 -0.02 -0.04 6.97 7.06 1x9vA4 GLN 65 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.60 1x9vA4 GLN 66 H 0.01 1.16 -0.14 -0.55 8.47 8.96 1x9vA4 GLN 66 HA -0.09 -0.03 0.36 -0.75 4.36 3.85 1x9vA4 GLN 66 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.17 1x9vA4 GLN 66 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1x9vA4 GLN 66 HG2 -0.06 -0.03 0.05 -0.04 2.40 2.32 1x9vA4 GLN 66 HG3 -0.08 -0.03 -0.01 -0.04 2.39 2.22 1x9vA4 GLN 66 HE21 -0.01 0.00 -0.12 -0.04 6.97 6.81 1x9vA4 GLN 66 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1x9vA4 LEU 67 H 0.05 0.63 -0.20 -0.55 8.37 8.31 1x9vA4 LEU 67 HA 0.06 -0.02 0.47 -0.75 4.35 4.11 1x9vA4 LEU 67 HB2 0.03 0.10 0.18 -0.04 1.64 1.91 1x9vA4 LEU 67 HB3 0.04 0.08 0.17 -0.04 1.64 1.89 1x9vA4 LEU 67 HG 0.04 -0.06 0.07 -0.04 1.64 1.65 1x9vA4 LEU 67 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1x9vA4 LEU 67 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1x9vA4 LEU 68 H 0.12 0.83 0.01 -0.55 8.37 8.78 1x9vA4 LEU 68 HA 0.13 -0.03 0.36 -0.75 4.35 4.06 1x9vA4 LEU 68 HB2 0.07 -0.06 0.08 -0.04 1.64 1.70 1x9vA4 LEU 68 HB3 0.12 0.18 0.16 -0.04 1.64 2.06 1x9vA4 LEU 68 HG 0.42 0.20 -0.08 -0.04 1.64 2.13 1x9vA4 LEU 68 HD13 0.19 -0.03 -0.17 -0.04 0.93 0.88 1x9vA4 LEU 68 HD23 0.17 -0.03 0.02 -0.04 0.89 1.01 1x9vA4 PHE 69 H 0.41 0.54 -0.50 -0.55 8.34 8.23 1x9vA4 PHE 69 HA 0.58 -0.02 0.42 -0.75 4.62 4.85 1x9vA4 PHE 69 HB2 0.10 0.30 0.24 -0.04 3.15 3.75 1x9vA4 PHE 69 HB3 0.04 -0.04 0.08 -0.04 3.06 3.10 1x9vA4 PHE 69 HD2 0.18 0.05 -0.00 -0.04 7.28 7.47 1x9vA4 PHE 69 HE2 0.12 -0.02 -0.01 -0.04 7.38 7.43 1x9vA4 PHE 69 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 1x9vA4 ILE 70 H 0.14 0.42 0.02 -0.55 8.25 8.29 1x9vA4 ILE 70 HA -0.20 -0.03 0.34 -0.75 4.18 3.54 1x9vA4 ILE 70 HB 0.04 0.17 0.19 -0.04 1.89 2.24 1x9vA4 ILE 70 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 1x9vA4 ILE 70 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.17 1x9vA4 ILE 70 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 1x9vA4 ILE 70 HD13 0.05 -0.00 0.11 -0.04 0.88 0.99 1x9vA4 HIS 71 H 0.15 0.52 -0.54 -0.55 8.41 7.99 1x9vA4 HIS 71 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 1x9vA4 HIS 71 HB2 0.04 -0.05 0.05 -0.04 3.26 3.26 1x9vA4 HIS 71 HB3 0.08 0.25 0.22 -0.04 3.20 3.70 1x9vA4 HIS 71 HD2 0.11 0.07 -0.05 -0.04 6.97 7.06 1x9vA4 HIS 71 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1x9vA4 PHE 72 H -0.04 0.65 -0.16 -0.55 8.34 8.23 1x9vA4 PHE 72 HA -0.32 -0.01 0.83 -0.75 4.62 4.37 1x9vA4 PHE 72 HB2 -0.12 -0.05 0.11 -0.04 3.15 3.05 1x9vA4 PHE 72 HB3 -0.05 0.09 0.15 -0.04 3.06 3.21 1x9vA4 PHE 72 HD2 -0.18 -0.00 -0.14 -0.04 7.28 6.92 1x9vA4 PHE 72 HE2 -0.81 -0.04 -0.00 -0.04 7.38 6.48 1x9vA4 PHE 72 HZ -0.21 -0.03 -0.01 -0.04 7.32 7.03 1x9vA4 ARG 73 H -1.58 0.53 0.10 -0.55 8.46 6.95 1x9vA4 ARG 73 HA -0.18 0.06 0.36 -0.75 4.34 3.83 1x9vA4 ARG 73 HB2 -0.26 0.01 0.06 -0.04 1.90 1.67 1x9vA4 ARG 73 HB3 -0.72 -0.03 0.07 -0.04 1.80 1.08 1x9vA4 ARG 73 HG2 -0.57 0.13 0.14 -0.04 1.67 1.33 1x9vA4 ARG 73 HG3 -0.29 -0.03 -0.05 -0.04 1.67 1.26 1x9vA4 ARG 73 HD2 -2.19 0.08 -0.12 -0.04 3.22 0.96 1x9vA4 ARG 73 HD3 -0.32 -0.15 -0.90 -0.04 3.22 1.81 1x9vA4 ILE 74 H -0.22 0.10 -0.88 -0.55 8.25 6.70 1x9vA4 ILE 74 HA -0.05 0.18 0.72 -0.75 4.18 4.28 1x9vA4 ILE 74 HB -0.06 0.18 -0.00 -0.04 1.89 1.97 1x9vA4 ILE 74 HG12 -0.09 0.04 -0.21 -0.04 1.49 1.19 1x9vA4 ILE 74 HG13 -0.15 -0.01 -0.22 -0.04 1.21 0.79 1x9vA4 ILE 74 HG23 0.06 -0.03 0.02 -0.04 0.93 0.94 1x9vA4 ILE 74 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.72 1x9vA4 GLY 75 H -0.13 0.04 -0.17 -0.55 8.43 7.63 1x9vA4 GLY 75 HA2 -0.03 0.16 0.91 -0.51 4.01 4.55 1x9vA4 GLY 75 HA3 -0.17 0.14 0.46 -0.51 4.01 3.93 1x9vA4 CYS 76 H -0.06 0.24 0.34 -0.55 8.50 8.48 1x9vA4 CYS 76 HA 0.00 0.10 0.58 -0.75 4.58 4.50 1x9vA4 CYS 76 HB2 0.08 0.07 0.17 -0.04 2.97 3.25 1x9vA4 CYS 76 HB3 0.02 -0.02 0.15 -0.04 2.97 3.08 1x9vA4 ARG 77 H 0.02 0.01 -0.58 -0.55 8.46 7.35 1x9vA4 ARG 77 HA 0.03 0.16 0.77 -0.75 4.34 4.55 1x9vA4 ARG 77 HB2 -0.01 0.20 -0.08 -0.04 1.90 1.96 1x9vA4 ARG 77 HB3 0.03 -0.05 0.12 -0.04 1.80 1.85 1x9vA4 ARG 77 HG2 0.09 0.08 -0.85 -0.04 1.67 0.95 1x9vA4 ARG 77 HG3 0.18 0.13 -0.21 -0.04 1.67 1.73 1x9vA4 ARG 77 HD2 0.22 -0.07 -0.06 -0.04 3.22 3.27 1x9vA4 ARG 77 HD3 0.08 0.01 -0.02 -0.04 3.22 3.25 1x9vA4 HIS 78 H 0.10 0.06 -0.57 -0.55 8.41 7.46 1x9vA4 HIS 78 HA -0.03 -0.00 0.29 -0.75 4.63 4.13 1x9vA4 HIS 78 HB2 -0.03 0.19 0.08 -0.04 3.26 3.45 1x9vA4 HIS 78 HB3 -0.02 0.00 -0.11 -0.04 3.20 3.02 1x9vA4 HIS 78 HD2 -0.03 0.22 0.18 -0.04 6.97 7.30 1x9vA4 HIS 78 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.71 1x9vA4 SER 79 H -0.95 0.03 0.11 -0.55 8.46 7.11 1x9vA4 SER 79 HA -0.09 0.12 0.35 -0.75 4.49 4.12 1x9vA4 SER 79 HB2 -0.33 0.05 0.20 -0.04 3.95 3.83 1x9vA4 SER 79 HB3 -0.00 -0.21 0.20 -0.04 3.93 3.87 1x9vA4 ARG 80 H 0.01 0.10 0.11 -0.55 8.46 8.14 1x9vA4 ARG 80 HA 0.03 0.26 0.74 -0.75 4.34 4.62 1x9vA4 ARG 80 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 1x9vA4 ARG 80 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 1x9vA4 ARG 80 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 1x9vA4 ARG 80 HG3 0.00 -0.02 -0.17 -0.04 1.67 1.45 1x9vA4 ARG 80 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1x9vA4 ARG 80 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 1x9vA4 ILE 81 H 0.11 0.02 -0.25 -0.55 8.25 7.58 1x9vA4 ILE 81 HA 0.04 0.11 0.36 -0.75 4.18 3.94 1x9vA4 ILE 81 HB 0.05 0.10 0.16 -0.04 1.89 2.16 1x9vA4 ILE 81 HG12 0.35 -0.12 -0.00 -0.04 1.49 1.68 1x9vA4 ILE 81 HG13 0.13 0.08 -0.16 -0.04 1.21 1.22 1x9vA4 ILE 81 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 1x9vA4 ILE 81 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 1x9vA4 GLY 82 H 0.03 0.66 -0.36 -0.55 8.43 8.21 1x9vA4 GLY 82 HA2 -0.01 0.17 0.64 -0.51 4.01 4.31 1x9vA4 GLY 82 HA3 0.01 -0.12 0.27 -0.51 4.01 3.66 1x9vA4 ILE 83 H 0.01 -0.12 0.10 -0.55 8.25 7.69 1x9vA4 ILE 83 HA 0.00 0.21 0.26 -0.75 4.18 3.90 1x9vA4 ILE 83 HB -0.00 0.22 -0.57 -0.04 1.89 1.50 1x9vA4 ILE 83 HG12 -0.00 -0.10 -0.03 -0.04 1.49 1.32 1x9vA4 ILE 83 HG13 -0.00 -0.07 0.03 -0.04 1.21 1.13 1x9vA4 ILE 83 HG23 -0.00 -0.07 -0.21 -0.04 0.93 0.61 1x9vA4 ILE 83 HD13 -0.00 0.08 0.14 -0.04 0.88 1.06 1x9vA4 ILE 84 H 0.00 -0.07 0.10 -0.55 8.25 7.73 1x9vA4 ILE 84 HA 0.00 0.02 0.31 -0.75 4.18 3.76 1x9vA4 ILE 84 HB 0.00 0.04 0.14 -0.04 1.89 2.03 1x9vA4 ILE 84 HG12 0.00 -0.08 0.07 -0.04 1.49 1.44 1x9vA4 ILE 84 HG13 0.00 0.03 -0.14 -0.04 1.21 1.06 1x9vA4 ILE 84 HG23 0.01 0.04 0.10 -0.04 0.93 1.04 1x9vA4 ILE 84 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1x9vA4 GLN 85 H 0.00 0.03 -0.01 -0.55 8.47 7.94 1x9vA4 GLN 85 HA 0.00 -0.04 0.44 -0.75 4.36 4.01 1x9vA4 GLN 85 HB2 0.00 -0.04 0.18 -0.04 2.15 2.25 1x9vA4 GLN 85 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1x9vA4 GLN 85 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 1x9vA4 GLN 85 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1x9vA4 GLN 85 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1x9vA4 GLN 85 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1x9vA4 GLN 86 H 0.00 0.12 0.33 -0.55 8.47 8.37 1x9vA4 GLN 86 HA 0.00 -0.08 0.45 -0.75 4.36 3.98 1x9vA4 GLN 86 HB2 0.00 -0.06 -0.59 -0.04 2.15 1.46 1x9vA4 GLN 86 HB3 0.00 0.01 0.20 -0.04 2.02 2.19 1x9vA4 GLN 86 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1x9vA4 GLN 86 HG3 0.00 -0.10 0.14 -0.04 2.39 2.40 1x9vA4 GLN 86 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1x9vA4 GLN 86 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1x9vA4 ARG 87 H 0.00 0.04 0.14 -0.55 8.46 8.09 1x9vA4 ARG 87 HA 0.00 0.19 0.43 -0.75 4.34 4.21 1x9vA4 ARG 87 HB2 0.00 -0.10 0.04 -0.04 1.90 1.79 1x9vA4 ARG 87 HB3 -0.00 0.06 0.08 -0.04 1.80 1.89 1x9vA4 ARG 87 HG2 -0.00 0.06 0.02 -0.04 1.67 1.71 1x9vA4 ARG 87 HG3 0.00 -0.07 0.07 -0.04 1.67 1.62 1x9vA4 ARG 87 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1x9vA4 ARG 87 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 1x9vA4 ARG 88 H 0.00 -0.07 -0.69 -0.55 8.46 7.15 1x9vA4 ARG 88 HA 0.00 -0.10 0.28 -0.75 4.34 3.77 1x9vA4 ARG 88 HB2 0.00 0.21 -0.43 -0.04 1.90 1.65 1x9vA4 ARG 88 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 1x9vA4 ARG 88 HG2 0.01 -0.08 -0.04 -0.04 1.67 1.51 1x9vA4 ARG 88 HG3 0.01 0.13 -0.27 -0.04 1.67 1.50 1x9vA4 ARG 88 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 1x9vA4 ARG 88 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1x9vA4 THR 89 H 0.00 -0.03 -0.07 -0.55 8.28 7.63 1x9vA4 THR 89 HA 0.00 0.18 0.43 -0.75 4.39 4.25 1x9vA4 THR 89 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1x9vA4 THR 89 HG23 0.00 0.00 -0.09 -0.04 1.22 1.10 1x9vA4 ARG 90 H 0.00 -0.06 -0.12 -0.55 8.46 7.73 1x9vA4 ARG 90 HA 0.00 0.10 0.61 -0.75 4.34 4.30 1x9vA4 ARG 90 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1x9vA4 ARG 90 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1x9vA4 ARG 90 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 1x9vA4 ARG 90 HG3 0.00 -0.01 0.05 -0.04 1.67 1.68 1x9vA4 ARG 90 HD2 0.00 0.02 -0.48 -0.04 3.22 2.72 1x9vA4 ARG 90 HD3 0.00 0.01 -0.10 -0.04 3.22 3.10 1x9vA4 ASN 91 H 0.00 0.10 0.06 -0.55 8.53 8.14 1x9vA4 ASN 91 HA 0.01 0.14 0.60 -0.75 4.76 4.75 1x9vA4 ASN 91 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1x9vA4 ASN 91 HB3 0.01 0.17 -0.38 -0.04 2.79 2.55 1x9vA4 ASN 91 HD21 0.01 0.00 0.08 -0.04 7.03 7.08 1x9vA4 ASN 91 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1x9vA4 GLY 92 H 0.00 0.15 0.07 -0.55 8.43 8.11 1x9vA4 GLY 92 HA2 0.00 0.19 0.80 -0.51 4.01 4.49 1x9vA4 GLY 92 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1x9vA4 ALA 93 H 0.00 0.11 0.13 -0.55 8.40 8.09 1x9vA4 ALA 93 HA 0.00 0.17 0.71 -0.75 4.34 4.47 1x9vA4 ALA 93 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1x9vA4 SER 94 H 0.00 0.07 0.06 -0.55 8.46 8.04 1x9vA4 SER 94 HA 0.00 0.22 0.89 -0.75 4.49 4.84 1x9vA4 SER 94 HB2 0.00 -0.04 0.20 -0.04 3.95 4.08 1x9vA4 SER 94 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 1x9vA4 LYS 95 H -0.00 0.21 0.19 -0.55 8.42 8.27 1x9vA4 LYS 95 HA -0.00 0.03 0.44 -0.75 4.32 4.03 1x9vA4 LYS 95 HB2 -0.00 -0.08 -0.49 -0.04 1.87 1.25 1x9vA4 LYS 95 HB3 -0.00 0.11 -0.09 -0.04 1.79 1.76 1x9vA4 LYS 95 HG2 -0.00 -0.07 0.22 -0.04 1.46 1.57 1x9vA4 LYS 95 HG3 -0.00 0.09 0.06 -0.04 1.46 1.57 1x9vA4 LYS 95 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1x9vA4 LYS 95 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 1x9vA4 LYS 95 HE2 -0.00 0.03 0.01 -0.04 2.99 3.00 1x9vA4 LYS 95 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1x9vA4 SER 96 H -0.00 0.10 0.05 -0.55 8.46 8.07 1x9vA4 SER 96 HA -0.00 0.23 0.68 -0.75 4.49 4.65 1x9vA4 SER 96 HB2 -0.00 0.05 0.06 -0.04 3.95 4.01 1x9vA4 SER 96 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86