============================================================================= 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 4.367 5.206 4.416 -99.200 -91.000 TRP6 3 1.020 3.549 7.450 4.417 -99.200 -91.000 PHE 18 1.000 -15.992 7.159 -5.126 -99.200 -91.000 HIS 20 0.900 -22.353 11.817 2.588 -99.200 -91.000 PHE 21 1.000 -21.618 9.121 -4.875 -99.200 -91.000 HIS 27 0.900 -28.974 4.060 -1.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA3 ASP 52 HA -0.04 -0.00 0.07 -0.75 4.63 3.91 1x9vA3 ASP 52 HB2 -0.04 0.03 0.02 -0.04 2.71 2.68 1x9vA3 ASP 52 HB3 -0.08 0.00 -0.05 -0.04 2.70 2.53 1x9vA3 THR 53 H -0.16 0.26 0.08 -0.55 8.28 7.91 1x9vA3 THR 53 HA -0.45 0.12 0.39 -0.75 4.39 3.69 1x9vA3 THR 53 HB -1.03 0.05 0.07 -0.04 4.32 3.36 1x9vA3 THR 53 HG23 -0.24 0.02 0.08 -0.04 1.22 1.04 1x9vA3 TRP 54 H -0.12 0.10 0.05 -0.55 7.97 7.45 1x9vA3 TRP 54 HA -0.00 0.24 0.90 -0.75 4.62 5.00 1x9vA3 TRP 54 HB2 -0.00 -0.00 0.16 -0.04 3.23 3.34 1x9vA3 TRP 54 HB3 -0.00 0.03 0.07 -0.04 3.23 3.28 1x9vA3 TRP 54 HD1 -0.00 0.02 0.03 -0.04 7.22 7.23 1x9vA3 TRP 54 HE1 -0.00 0.04 -0.01 -0.04 10.20 10.19 1x9vA3 TRP 54 HE3 -0.00 -0.12 0.13 -0.04 7.59 7.55 1x9vA3 TRP 54 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 1x9vA3 TRP 54 HZ3 -0.00 0.01 0.02 -0.04 7.13 7.12 1x9vA3 TRP 54 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.17 1x9vA3 THR 55 H 0.16 0.13 0.07 -0.55 8.28 8.09 1x9vA3 THR 55 HA 0.10 0.04 0.35 -0.75 4.39 4.12 1x9vA3 THR 55 HB 0.04 0.09 0.04 -0.04 4.32 4.44 1x9vA3 THR 55 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1x9vA3 GLY 56 H 0.03 -0.00 -1.14 -0.55 8.43 6.77 1x9vA3 GLY 56 HA2 0.02 0.12 0.63 -0.51 4.01 4.27 1x9vA3 GLY 56 HA3 -0.01 0.18 0.20 -0.51 4.01 3.88 1x9vA3 VAL 57 H 0.12 0.20 -0.28 -0.55 8.24 7.74 1x9vA3 VAL 57 HA 0.08 0.17 0.74 -0.75 4.13 4.37 1x9vA3 VAL 57 HB 0.44 -0.08 0.39 -0.04 2.12 2.83 1x9vA3 VAL 57 HG13 0.29 -0.03 -0.04 -0.04 0.97 1.15 1x9vA3 VAL 57 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1x9vA3 GLU 58 H 0.21 0.65 0.24 -0.55 8.60 9.15 1x9vA3 GLU 58 HA 0.06 0.06 0.39 -0.75 4.29 4.05 1x9vA3 GLU 58 HB2 0.06 0.01 0.08 -0.04 2.09 2.21 1x9vA3 GLU 58 HB3 0.11 0.06 0.05 -0.04 1.99 2.17 1x9vA3 GLU 58 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 1x9vA3 GLU 58 HG3 0.03 0.04 -0.35 -0.04 2.34 2.02 1x9vA3 ALA 59 H 0.06 0.28 -0.27 -0.55 8.40 7.92 1x9vA3 ALA 59 HA 0.01 0.02 0.39 -0.75 4.34 4.02 1x9vA3 ALA 59 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1x9vA3 LEU 60 H 0.04 0.17 -0.98 -0.55 8.37 7.06 1x9vA3 LEU 60 HA 0.02 0.04 0.62 -0.75 4.35 4.27 1x9vA3 LEU 60 HB2 0.04 0.06 0.32 -0.04 1.64 2.03 1x9vA3 LEU 60 HB3 0.03 -0.08 0.09 -0.04 1.64 1.63 1x9vA3 LEU 60 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 1x9vA3 LEU 60 HD13 0.01 -0.06 0.08 -0.04 0.93 0.92 1x9vA3 LEU 60 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 1x9vA3 ILE 61 H 0.04 0.56 -0.03 -0.55 8.25 8.27 1x9vA3 ILE 61 HA 0.02 0.05 0.48 -0.75 4.18 3.97 1x9vA3 ILE 61 HB 0.02 0.18 0.29 -0.04 1.89 2.34 1x9vA3 ILE 61 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 1x9vA3 ILE 61 HG13 0.07 0.20 -0.12 -0.04 1.21 1.31 1x9vA3 ILE 61 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1x9vA3 ILE 61 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.79 1x9vA3 ARG 62 H 0.00 0.40 -0.18 -0.55 8.46 8.13 1x9vA3 ARG 62 HA -0.05 0.11 0.65 -0.75 4.34 4.29 1x9vA3 ARG 62 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.82 1x9vA3 ARG 62 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 1x9vA3 ARG 62 HG2 -0.00 0.02 0.18 -0.04 1.67 1.83 1x9vA3 ARG 62 HG3 -0.02 0.06 -0.03 -0.04 1.67 1.64 1x9vA3 ARG 62 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 1x9vA3 ARG 62 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1x9vA3 ILE 63 H -0.01 0.50 -0.08 -0.55 8.25 8.11 1x9vA3 ILE 63 HA -0.01 0.00 0.40 -0.75 4.18 3.82 1x9vA3 ILE 63 HB 0.00 0.08 0.32 -0.04 1.89 2.26 1x9vA3 ILE 63 HG12 -0.00 -0.02 0.21 -0.04 1.49 1.64 1x9vA3 ILE 63 HG13 0.00 -0.05 0.06 -0.04 1.21 1.18 1x9vA3 ILE 63 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1x9vA3 ILE 63 HD13 -0.00 -0.03 0.05 -0.04 0.88 0.86 1x9vA3 LEU 64 H 0.00 0.33 -0.51 -0.55 8.37 7.65 1x9vA3 LEU 64 HA 0.02 0.06 0.51 -0.75 4.35 4.18 1x9vA3 LEU 64 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1x9vA3 LEU 64 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1x9vA3 LEU 64 HG 0.01 -0.10 0.04 -0.04 1.64 1.55 1x9vA3 LEU 64 HD13 0.02 -0.05 0.05 -0.04 0.93 0.91 1x9vA3 LEU 64 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 1x9vA3 GLN 65 H -0.01 0.21 -0.29 -0.55 8.47 7.84 1x9vA3 GLN 65 HA 0.08 0.05 0.55 -0.75 4.36 4.29 1x9vA3 GLN 65 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.15 1x9vA3 GLN 65 HB3 -0.02 0.21 0.23 -0.04 2.02 2.39 1x9vA3 GLN 65 HG2 -0.11 0.05 0.34 -0.04 2.40 2.64 1x9vA3 GLN 65 HG3 -0.32 -0.01 -0.24 -0.04 2.39 1.77 1x9vA3 GLN 65 HE21 -0.12 -0.02 -0.01 -0.04 6.97 6.79 1x9vA3 GLN 65 HE22 -0.25 -0.01 -0.02 -0.04 7.69 7.38 1x9vA3 GLN 66 H -0.08 1.09 0.07 -0.55 8.47 9.01 1x9vA3 GLN 66 HA -0.22 -0.01 0.36 -0.75 4.36 3.74 1x9vA3 GLN 66 HB2 -0.10 -0.06 0.05 -0.04 2.15 2.00 1x9vA3 GLN 66 HB3 -0.04 0.05 0.15 -0.04 2.02 2.14 1x9vA3 GLN 66 HG2 -0.02 -0.03 -0.18 -0.04 2.40 2.13 1x9vA3 GLN 66 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 1x9vA3 GLN 66 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1x9vA3 GLN 66 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1x9vA3 LEU 67 H 0.02 0.48 -0.31 -0.55 8.37 8.01 1x9vA3 LEU 67 HA 0.04 -0.01 0.38 -0.75 4.35 4.01 1x9vA3 LEU 67 HB2 0.02 0.34 0.24 -0.04 1.64 2.20 1x9vA3 LEU 67 HB3 0.05 0.03 0.10 -0.04 1.64 1.78 1x9vA3 LEU 67 HG 0.03 -0.08 0.01 -0.04 1.64 1.56 1x9vA3 LEU 67 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1x9vA3 LEU 67 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1x9vA3 LEU 68 H 0.12 0.45 -0.29 -0.55 8.37 8.11 1x9vA3 LEU 68 HA 0.25 -0.05 0.38 -0.75 4.35 4.18 1x9vA3 LEU 68 HB2 0.20 0.21 0.33 -0.04 1.64 2.34 1x9vA3 LEU 68 HB3 0.36 -0.02 0.06 -0.04 1.64 2.00 1x9vA3 LEU 68 HG 0.13 0.04 0.09 -0.04 1.64 1.87 1x9vA3 LEU 68 HD13 0.14 -0.01 0.02 -0.04 0.93 1.03 1x9vA3 LEU 68 HD23 0.27 -0.03 0.03 -0.04 0.89 1.13 1x9vA3 PHE 69 H 0.56 0.66 -0.12 -0.55 8.34 8.88 1x9vA3 PHE 69 HA 0.66 -0.04 0.32 -0.75 4.62 4.81 1x9vA3 PHE 69 HB2 0.09 0.28 0.18 -0.04 3.15 3.66 1x9vA3 PHE 69 HB3 0.11 -0.04 -0.02 -0.04 3.06 3.07 1x9vA3 PHE 69 HD2 0.14 -0.01 0.04 -0.04 7.28 7.41 1x9vA3 PHE 69 HE2 0.05 -0.02 -0.00 -0.04 7.38 7.36 1x9vA3 PHE 69 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1x9vA3 ILE 70 H 0.15 0.41 -0.47 -0.55 8.25 7.80 1x9vA3 ILE 70 HA -0.23 0.04 0.45 -0.75 4.18 3.68 1x9vA3 ILE 70 HB 0.03 0.27 0.25 -0.04 1.89 2.39 1x9vA3 ILE 70 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.41 1x9vA3 ILE 70 HG13 -0.07 -0.03 -0.00 -0.04 1.21 1.06 1x9vA3 ILE 70 HG23 -0.07 -0.04 -0.12 -0.04 0.93 0.66 1x9vA3 ILE 70 HD13 0.05 0.10 -0.07 -0.04 0.88 0.92 1x9vA3 HIS 71 H 0.14 0.68 0.14 -0.55 8.41 8.83 1x9vA3 HIS 71 HA -0.03 -0.06 0.44 -0.75 4.63 4.23 1x9vA3 HIS 71 HB2 0.04 0.00 0.12 -0.04 3.26 3.38 1x9vA3 HIS 71 HB3 0.10 0.22 0.29 -0.04 3.20 3.77 1x9vA3 HIS 71 HD2 0.08 0.01 -0.02 -0.04 6.97 6.99 1x9vA3 HIS 71 HE1 0.03 0.06 -0.13 -0.04 7.75 7.67 1x9vA3 PHE 72 H 0.05 0.62 -0.24 -0.55 8.34 8.22 1x9vA3 PHE 72 HA -0.36 0.02 0.58 -0.75 4.62 4.10 1x9vA3 PHE 72 HB2 -0.18 -0.03 0.10 -0.04 3.15 3.01 1x9vA3 PHE 72 HB3 -0.17 0.02 0.06 -0.04 3.06 2.93 1x9vA3 PHE 72 HD2 -0.12 -0.05 -0.09 -0.04 7.28 6.98 1x9vA3 PHE 72 HE2 -0.37 -0.09 0.02 -0.04 7.38 6.90 1x9vA3 PHE 72 HZ -0.23 -0.06 -0.00 -0.04 7.32 6.99 1x9vA3 ARG 73 H -0.71 0.43 -0.34 -0.55 8.46 7.29 1x9vA3 ARG 73 HA -0.33 0.16 0.88 -0.75 4.34 4.30 1x9vA3 ARG 73 HB2 -0.44 -0.06 0.18 -0.04 1.90 1.54 1x9vA3 ARG 73 HB3 -1.76 0.06 0.06 -0.04 1.80 0.13 1x9vA3 ARG 73 HG2 -0.49 0.07 0.02 -0.04 1.67 1.22 1x9vA3 ARG 73 HG3 -0.47 0.16 0.01 -0.04 1.67 1.32 1x9vA3 ARG 73 HD2 -0.30 -0.06 -0.03 -0.04 3.22 2.79 1x9vA3 ARG 73 HD3 -0.31 -0.01 0.12 -0.04 3.22 2.97 1x9vA3 ILE 74 H -0.23 0.04 -0.12 -0.55 8.25 7.40 1x9vA3 ILE 74 HA -0.40 0.07 0.60 -0.75 4.18 3.70 1x9vA3 ILE 74 HB -0.22 0.07 -0.11 -0.04 1.89 1.59 1x9vA3 ILE 74 HG12 -1.61 0.05 0.14 -0.04 1.49 0.03 1x9vA3 ILE 74 HG13 -0.57 0.01 -0.60 -0.04 1.21 0.01 1x9vA3 ILE 74 HG23 -0.10 -0.03 -0.09 -0.04 0.93 0.67 1x9vA3 ILE 74 HD13 -0.24 -0.03 -0.04 -0.04 0.88 0.53 1x9vA3 GLY 75 H -0.04 0.29 0.32 -0.55 8.43 8.46 1x9vA3 GLY 75 HA2 0.08 0.15 0.81 -0.51 4.01 4.53 1x9vA3 GLY 75 HA3 0.23 0.02 0.40 -0.51 4.01 4.14 1x9vA3 CYS 76 H -0.09 0.71 0.37 -0.55 8.50 8.94 1x9vA3 CYS 76 HA -0.02 0.01 0.37 -0.75 4.58 4.20 1x9vA3 CYS 76 HB2 -0.14 -0.05 0.24 -0.04 2.97 2.97 1x9vA3 CYS 76 HB3 -0.04 0.00 0.05 -0.04 2.97 2.94 1x9vA3 ARG 77 H 0.03 -0.20 -0.65 -0.55 8.46 7.10 1x9vA3 ARG 77 HA 0.04 0.02 0.15 -0.75 4.34 3.80 1x9vA3 ARG 77 HB2 0.02 0.02 -0.48 -0.04 1.90 1.42 1x9vA3 ARG 77 HB3 0.02 -0.05 0.17 -0.04 1.80 1.90 1x9vA3 ARG 77 HG2 0.03 0.14 0.20 -0.04 1.67 2.01 1x9vA3 ARG 77 HG3 0.02 -0.07 0.16 -0.04 1.67 1.74 1x9vA3 ARG 77 HD2 0.02 -0.01 0.05 -0.04 3.22 3.23 1x9vA3 ARG 77 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 1x9vA3 HIS 78 H 0.13 -0.00 -0.24 -0.55 8.41 7.75 1x9vA3 HIS 78 HA -0.02 0.16 0.52 -0.75 4.63 4.54 1x9vA3 HIS 78 HB2 -0.07 0.02 -0.08 -0.04 3.26 3.09 1x9vA3 HIS 78 HB3 -0.07 -0.28 -0.67 -0.04 3.20 2.13 1x9vA3 HIS 78 HD2 -0.06 -0.06 0.13 -0.04 6.97 6.94 1x9vA3 HIS 78 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.58 1x9vA3 SER 79 H 0.08 -0.03 -0.49 -0.55 8.46 7.46 1x9vA3 SER 79 HA -0.13 0.18 0.61 -0.75 4.49 4.40 1x9vA3 SER 79 HB2 0.10 0.14 0.10 -0.04 3.95 4.25 1x9vA3 SER 79 HB3 0.02 -0.20 0.06 -0.04 3.93 3.77 1x9vA3 ARG 80 H -0.03 0.14 0.13 -0.55 8.46 8.16 1x9vA3 ARG 80 HA -0.04 0.19 0.42 -0.75 4.34 4.15 1x9vA3 ARG 80 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.94 1x9vA3 ARG 80 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.86 1x9vA3 ARG 80 HG2 -0.02 0.01 0.06 -0.04 1.67 1.68 1x9vA3 ARG 80 HG3 -0.05 0.09 0.02 -0.04 1.67 1.69 1x9vA3 ARG 80 HD2 -0.04 0.06 0.04 -0.04 3.22 3.23 1x9vA3 ARG 80 HD3 -0.02 -0.05 0.09 -0.04 3.22 3.20 1x9vA3 ILE 81 H -0.00 -0.01 -0.77 -0.55 8.25 6.92 1x9vA3 ILE 81 HA 0.01 0.04 0.18 -0.75 4.18 3.66 1x9vA3 ILE 81 HB -0.01 0.20 -0.02 -0.04 1.89 2.02 1x9vA3 ILE 81 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 1x9vA3 ILE 81 HG13 -0.01 0.05 -0.32 -0.04 1.21 0.89 1x9vA3 ILE 81 HG23 0.00 -0.01 0.04 -0.04 0.93 0.93 1x9vA3 ILE 81 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 1x9vA3 GLY 82 H -0.00 -0.11 -0.80 -0.55 8.43 6.97 1x9vA3 GLY 82 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 1x9vA3 GLY 82 HA3 0.00 0.02 0.21 -0.51 4.01 3.74 1x9vA3 ILE 83 H -0.00 0.16 -0.42 -0.55 8.25 7.44 1x9vA3 ILE 83 HA 0.00 0.10 0.30 -0.75 4.18 3.82 1x9vA3 ILE 83 HB -0.00 0.09 0.08 -0.04 1.89 2.02 1x9vA3 ILE 83 HG12 -0.00 0.03 -0.01 -0.04 1.49 1.46 1x9vA3 ILE 83 HG13 -0.00 -0.12 0.02 -0.04 1.21 1.07 1x9vA3 ILE 83 HG23 -0.01 0.03 0.06 -0.04 0.93 0.97 1x9vA3 ILE 83 HD13 -0.00 0.09 -0.08 -0.04 0.88 0.85 1x9vA3 ILE 84 H -0.00 0.05 -0.01 -0.55 8.25 7.74 1x9vA3 ILE 84 HA -0.00 -0.03 0.28 -0.75 4.18 3.67 1x9vA3 ILE 84 HB -0.00 -0.03 0.13 -0.04 1.89 1.95 1x9vA3 ILE 84 HG12 0.00 0.16 -1.15 -0.04 1.49 0.45 1x9vA3 ILE 84 HG13 0.00 0.11 -0.15 -0.04 1.21 1.13 1x9vA3 ILE 84 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.73 1x9vA3 ILE 84 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.72 1x9vA3 GLN 85 H -0.00 -0.03 -0.69 -0.55 8.47 7.20 1x9vA3 GLN 85 HA 0.00 0.06 0.56 -0.75 4.36 4.23 1x9vA3 GLN 85 HB2 0.00 -0.20 0.19 -0.04 2.15 2.10 1x9vA3 GLN 85 HB3 0.00 0.20 -0.20 -0.04 2.02 1.98 1x9vA3 GLN 85 HG2 0.00 -0.09 -0.10 -0.04 2.40 2.17 1x9vA3 GLN 85 HG3 0.00 -0.16 -0.18 -0.04 2.39 2.01 1x9vA3 GLN 85 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 1x9vA3 GLN 85 HE22 0.00 -0.11 0.03 -0.04 7.69 7.56 1x9vA3 GLN 86 H 0.00 0.09 0.12 -0.55 8.47 8.14 1x9vA3 GLN 86 HA 0.00 0.03 0.33 -0.75 4.36 3.97 1x9vA3 GLN 86 HB2 0.00 0.06 -0.54 -0.04 2.15 1.62 1x9vA3 GLN 86 HB3 0.00 -0.13 0.11 -0.04 2.02 1.96 1x9vA3 GLN 86 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 1x9vA3 GLN 86 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1x9vA3 GLN 86 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1x9vA3 GLN 86 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1x9vA3 ARG 87 H 0.00 0.12 0.07 -0.55 8.46 8.10 1x9vA3 ARG 87 HA -0.00 0.24 0.79 -0.75 4.34 4.62 1x9vA3 ARG 87 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 1x9vA3 ARG 87 HB3 -0.00 0.00 0.18 -0.04 1.80 1.94 1x9vA3 ARG 87 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 1x9vA3 ARG 87 HG3 0.00 0.16 -0.68 -0.04 1.67 1.11 1x9vA3 ARG 87 HD2 0.00 0.02 -0.11 -0.04 3.22 3.08 1x9vA3 ARG 87 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.08 1x9vA3 ARG 88 H -0.00 0.26 -0.18 -0.55 8.46 7.99 1x9vA3 ARG 88 HA -0.00 0.21 0.84 -0.75 4.34 4.63 1x9vA3 ARG 88 HB2 -0.00 0.04 0.19 -0.04 1.90 2.08 1x9vA3 ARG 88 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1x9vA3 ARG 88 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1x9vA3 ARG 88 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 1x9vA3 ARG 88 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 1x9vA3 ARG 88 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1x9vA3 THR 89 H -0.00 0.17 -0.44 -0.55 8.28 7.46 1x9vA3 THR 89 HA -0.00 0.24 0.78 -0.75 4.39 4.65 1x9vA3 THR 89 HB -0.00 0.06 -0.19 -0.04 4.32 4.15 1x9vA3 THR 89 HG23 -0.00 0.03 -0.23 -0.04 1.22 0.98 1x9vA3 ARG 90 H -0.00 0.16 0.02 -0.55 8.46 8.09 1x9vA3 ARG 90 HA -0.00 0.08 0.41 -0.75 4.34 4.08 1x9vA3 ARG 90 HB2 -0.00 0.02 0.16 -0.04 1.90 2.03 1x9vA3 ARG 90 HB3 -0.00 0.01 0.06 -0.04 1.80 1.82 1x9vA3 ARG 90 HG2 -0.00 0.05 -0.03 -0.04 1.67 1.65 1x9vA3 ARG 90 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 1x9vA3 ARG 90 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1x9vA3 ARG 90 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 1x9vA3 ASN 91 H -0.00 0.50 0.20 -0.55 8.53 8.68 1x9vA3 ASN 91 HA -0.00 0.06 0.28 -0.75 4.76 4.34 1x9vA3 ASN 91 HB2 -0.00 -0.12 0.10 -0.04 2.88 2.82 1x9vA3 ASN 91 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 1x9vA3 ASN 91 HD21 -0.00 -0.04 0.07 -0.04 7.03 7.01 1x9vA3 ASN 91 HD22 -0.00 0.15 0.11 -0.04 7.74 7.96 1x9vA3 GLY 92 H -0.00 -0.00 -0.48 -0.55 8.43 7.40 1x9vA3 GLY 92 HA2 -0.00 0.05 0.21 -0.51 4.01 3.76 1x9vA3 GLY 92 HA3 -0.00 0.21 0.71 -0.51 4.01 4.42 1x9vA3 ALA 93 H -0.00 0.10 -0.09 -0.55 8.40 7.86 1x9vA3 ALA 93 HA -0.00 0.16 0.78 -0.75 4.34 4.53 1x9vA3 ALA 93 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1x9vA3 SER 94 H -0.00 0.30 -0.13 -0.55 8.46 8.08 1x9vA3 SER 94 HA -0.00 0.20 0.56 -0.75 4.49 4.49 1x9vA3 SER 94 HB2 -0.00 -0.18 -0.44 -0.04 3.95 3.29 1x9vA3 SER 94 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1x9vA3 LYS 95 H -0.00 0.10 0.05 -0.55 8.42 8.01 1x9vA3 LYS 95 HA -0.00 0.04 0.35 -0.75 4.32 3.96 1x9vA3 LYS 95 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1x9vA3 LYS 95 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.73 1x9vA3 LYS 95 HG2 -0.00 0.03 0.09 -0.04 1.46 1.54 1x9vA3 LYS 95 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.50 1x9vA3 LYS 95 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1x9vA3 LYS 95 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1x9vA3 LYS 95 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1x9vA3 LYS 95 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1x9vA3 SER 96 H -0.00 0.07 -0.49 -0.55 8.46 7.50 1x9vA3 SER 96 HA -0.00 0.17 0.25 -0.75 4.49 4.16 1x9vA3 SER 96 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1x9vA3 SER 96 HB3 -0.00 0.11 -0.59 -0.04 3.93 3.41