============================================================================= 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 4.400 3.654 0.741 -99.200 -91.000 TRP6 3 1.020 3.323 5.605 -0.119 -99.200 -91.000 PHE 18 1.000 -17.100 6.166 -5.296 -99.200 -91.000 HIS 20 0.900 -21.450 12.125 3.527 -99.200 -91.000 PHE 21 1.000 -22.846 8.259 -3.672 -99.200 -91.000 HIS 27 0.900 -30.288 7.714 6.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA5 ASP 52 HA 0.00 -0.01 0.07 -0.75 4.63 3.94 1x9vA5 ASP 52 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.62 1x9vA5 ASP 52 HB3 -0.03 0.06 -0.07 -0.04 2.70 2.62 1x9vA5 THR 53 H -0.04 0.23 0.04 -0.55 8.28 7.96 1x9vA5 THR 53 HA -0.23 0.11 0.35 -0.75 4.39 3.86 1x9vA5 THR 53 HB -0.35 -0.01 0.11 -0.04 4.32 4.03 1x9vA5 THR 53 HG23 -0.16 0.03 0.05 -0.04 1.22 1.09 1x9vA5 TRP 54 H 0.08 0.09 0.04 -0.55 7.97 7.63 1x9vA5 TRP 54 HA 0.00 0.21 0.65 -0.75 4.62 4.73 1x9vA5 TRP 54 HB2 0.00 -0.02 0.18 -0.04 3.23 3.35 1x9vA5 TRP 54 HB3 0.00 -0.01 0.01 -0.04 3.23 3.20 1x9vA5 TRP 54 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1x9vA5 TRP 54 HE1 0.00 0.04 -0.01 -0.04 10.20 10.19 1x9vA5 TRP 54 HE3 0.00 -0.16 0.08 -0.04 7.59 7.47 1x9vA5 TRP 54 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.41 1x9vA5 TRP 54 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1x9vA5 TRP 54 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1x9vA5 THR 55 H 0.22 0.14 0.03 -0.55 8.28 8.12 1x9vA5 THR 55 HA 0.11 -0.01 0.35 -0.75 4.39 4.10 1x9vA5 THR 55 HB 0.06 0.14 -0.10 -0.04 4.32 4.39 1x9vA5 THR 55 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 1x9vA5 GLY 56 H 0.07 0.06 -1.37 -0.55 8.43 6.64 1x9vA5 GLY 56 HA2 0.04 0.10 0.69 -0.51 4.01 4.34 1x9vA5 GLY 56 HA3 0.02 0.13 0.27 -0.51 4.01 3.92 1x9vA5 VAL 57 H 0.13 0.19 -0.42 -0.55 8.24 7.59 1x9vA5 VAL 57 HA 0.09 0.13 0.61 -0.75 4.13 4.21 1x9vA5 VAL 57 HB 0.38 -0.09 0.23 -0.04 2.12 2.60 1x9vA5 VAL 57 HG13 0.26 -0.02 -0.03 -0.04 0.97 1.13 1x9vA5 VAL 57 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 1x9vA5 GLU 58 H 0.28 0.57 0.20 -0.55 8.60 9.10 1x9vA5 GLU 58 HA 0.09 0.12 0.47 -0.75 4.29 4.21 1x9vA5 GLU 58 HB2 0.11 -0.03 0.06 -0.04 2.09 2.19 1x9vA5 GLU 58 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1x9vA5 GLU 58 HG2 -0.06 0.04 0.05 -0.04 2.34 2.33 1x9vA5 GLU 58 HG3 0.13 -0.02 0.04 -0.04 2.34 2.45 1x9vA5 ALA 59 H 0.08 0.21 -0.05 -0.55 8.40 8.09 1x9vA5 ALA 59 HA 0.03 0.12 0.63 -0.75 4.34 4.37 1x9vA5 ALA 59 HB3 0.04 0.07 0.11 -0.04 1.41 1.58 1x9vA5 LEU 60 H 0.07 0.03 -0.69 -0.55 8.37 7.23 1x9vA5 LEU 60 HA 0.04 0.17 0.70 -0.75 4.35 4.50 1x9vA5 LEU 60 HB2 0.04 0.05 -0.09 -0.04 1.64 1.59 1x9vA5 LEU 60 HB3 0.06 -0.12 -0.39 -0.04 1.64 1.15 1x9vA5 LEU 60 HG 0.05 0.04 -0.44 -0.04 1.64 1.24 1x9vA5 LEU 60 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1x9vA5 LEU 60 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1x9vA5 ILE 61 H 0.07 0.35 -0.14 -0.55 8.25 7.98 1x9vA5 ILE 61 HA 0.06 0.11 0.58 -0.75 4.18 4.17 1x9vA5 ILE 61 HB 0.07 0.07 0.26 -0.04 1.89 2.25 1x9vA5 ILE 61 HG12 0.08 -0.04 0.05 -0.04 1.49 1.54 1x9vA5 ILE 61 HG13 0.09 -0.02 0.10 -0.04 1.21 1.33 1x9vA5 ILE 61 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1x9vA5 ILE 61 HD13 0.16 -0.04 -0.16 -0.04 0.88 0.80 1x9vA5 ARG 62 H 0.04 0.27 -0.11 -0.55 8.46 8.11 1x9vA5 ARG 62 HA 0.04 0.09 0.54 -0.75 4.34 4.25 1x9vA5 ARG 62 HB2 0.01 -0.01 0.02 -0.04 1.90 1.89 1x9vA5 ARG 62 HB3 0.02 0.09 0.15 -0.04 1.80 2.01 1x9vA5 ARG 62 HG2 0.03 -0.06 0.17 -0.04 1.67 1.77 1x9vA5 ARG 62 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 1x9vA5 ARG 62 HD2 0.01 0.09 0.02 -0.04 3.22 3.29 1x9vA5 ARG 62 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 1x9vA5 ILE 63 H 0.04 0.22 -0.34 -0.55 8.25 7.62 1x9vA5 ILE 63 HA 0.03 0.03 0.31 -0.75 4.18 3.80 1x9vA5 ILE 63 HB 0.03 0.10 0.13 -0.04 1.89 2.12 1x9vA5 ILE 63 HG12 0.02 0.03 0.10 -0.04 1.49 1.61 1x9vA5 ILE 63 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1x9vA5 ILE 63 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.76 1x9vA5 ILE 63 HD13 0.02 -0.04 0.09 -0.04 0.88 0.91 1x9vA5 LEU 64 H 0.05 0.22 -0.69 -0.55 8.37 7.41 1x9vA5 LEU 64 HA 0.06 0.04 0.44 -0.75 4.35 4.14 1x9vA5 LEU 64 HB2 0.06 0.15 0.09 -0.04 1.64 1.89 1x9vA5 LEU 64 HB3 0.06 -0.02 0.03 -0.04 1.64 1.66 1x9vA5 LEU 64 HG 0.04 -0.05 -0.02 -0.04 1.64 1.57 1x9vA5 LEU 64 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1x9vA5 LEU 64 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1x9vA5 GLN 65 H 0.08 0.30 -0.11 -0.55 8.47 8.19 1x9vA5 GLN 65 HA 0.17 -0.00 0.40 -0.75 4.36 4.17 1x9vA5 GLN 65 HB2 0.13 -0.02 0.12 -0.04 2.15 2.34 1x9vA5 GLN 65 HB3 0.08 0.14 0.29 -0.04 2.02 2.49 1x9vA5 GLN 65 HG2 0.04 0.10 0.16 -0.04 2.40 2.66 1x9vA5 GLN 65 HG3 0.06 -0.01 -0.33 -0.04 2.39 2.06 1x9vA5 GLN 65 HE21 0.10 0.00 0.01 -0.04 6.97 7.04 1x9vA5 GLN 65 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1x9vA5 GLN 66 H 0.08 0.95 -0.17 -0.55 8.47 8.78 1x9vA5 GLN 66 HA 0.07 0.01 0.36 -0.75 4.36 4.04 1x9vA5 GLN 66 HB2 0.02 0.01 -0.00 -0.04 2.15 2.14 1x9vA5 GLN 66 HB3 0.05 0.11 0.08 -0.04 2.02 2.21 1x9vA5 GLN 66 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1x9vA5 GLN 66 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1x9vA5 GLN 66 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1x9vA5 GLN 66 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 1x9vA5 LEU 67 H 0.09 0.63 -0.13 -0.55 8.37 8.42 1x9vA5 LEU 67 HA 0.09 -0.01 0.42 -0.75 4.35 4.09 1x9vA5 LEU 67 HB2 0.07 0.28 0.27 -0.04 1.64 2.21 1x9vA5 LEU 67 HB3 0.08 0.02 0.15 -0.04 1.64 1.85 1x9vA5 LEU 67 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1x9vA5 LEU 67 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.92 1x9vA5 LEU 67 HD23 0.04 -0.01 0.02 -0.04 0.89 0.91 1x9vA5 LEU 68 H 0.16 1.16 -0.03 -0.55 8.37 9.11 1x9vA5 LEU 68 HA 0.20 -0.07 0.43 -0.75 4.35 4.16 1x9vA5 LEU 68 HB2 0.12 -0.08 0.09 -0.04 1.64 1.73 1x9vA5 LEU 68 HB3 0.15 0.22 0.17 -0.04 1.64 2.14 1x9vA5 LEU 68 HG 0.29 0.20 0.06 -0.04 1.64 2.15 1x9vA5 LEU 68 HD13 -0.10 -0.04 -0.26 -0.04 0.93 0.49 1x9vA5 LEU 68 HD23 0.13 -0.03 0.03 -0.04 0.89 0.98 1x9vA5 PHE 69 H 0.43 0.68 -0.19 -0.55 8.34 8.71 1x9vA5 PHE 69 HA 0.44 -0.03 0.38 -0.75 4.62 4.65 1x9vA5 PHE 69 HB2 0.11 0.19 0.23 -0.04 3.15 3.64 1x9vA5 PHE 69 HB3 0.17 -0.04 0.02 -0.04 3.06 3.17 1x9vA5 PHE 69 HD2 0.13 0.12 0.04 -0.04 7.28 7.54 1x9vA5 PHE 69 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.31 1x9vA5 PHE 69 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1x9vA5 ILE 70 H 0.22 0.34 -0.78 -0.55 8.25 7.49 1x9vA5 ILE 70 HA -0.08 0.10 0.69 -0.75 4.18 4.13 1x9vA5 ILE 70 HB 0.09 0.15 0.30 -0.04 1.89 2.40 1x9vA5 ILE 70 HG12 0.06 -0.02 -0.10 -0.04 1.49 1.39 1x9vA5 ILE 70 HG13 0.12 0.35 -0.02 -0.04 1.21 1.62 1x9vA5 ILE 70 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 1x9vA5 ILE 70 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1x9vA5 HIS 71 H 0.18 0.96 0.28 -0.55 8.41 9.29 1x9vA5 HIS 71 HA 0.00 0.01 0.36 -0.75 4.63 4.25 1x9vA5 HIS 71 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1x9vA5 HIS 71 HB3 0.07 0.08 0.21 -0.04 3.20 3.52 1x9vA5 HIS 71 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 1x9vA5 HIS 71 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 1x9vA5 PHE 72 H 0.10 0.58 -0.24 -0.55 8.34 8.22 1x9vA5 PHE 72 HA -0.36 -0.04 0.44 -0.75 4.62 3.91 1x9vA5 PHE 72 HB2 -0.19 -0.04 0.08 -0.04 3.15 2.95 1x9vA5 PHE 72 HB3 -0.19 0.21 0.12 -0.04 3.06 3.16 1x9vA5 PHE 72 HD2 -0.13 -0.05 -0.09 -0.04 7.28 6.96 1x9vA5 PHE 72 HE2 0.00 -0.02 0.03 -0.04 7.38 7.35 1x9vA5 PHE 72 HZ 0.01 -0.04 0.00 -0.04 7.32 7.24 1x9vA5 ARG 73 H -0.96 0.35 -0.40 -0.55 8.46 6.89 1x9vA5 ARG 73 HA -0.53 0.09 0.58 -0.75 4.34 3.73 1x9vA5 ARG 73 HB2 -0.50 -0.04 0.11 -0.04 1.90 1.43 1x9vA5 ARG 73 HB3 -1.75 0.07 0.11 -0.04 1.80 0.19 1x9vA5 ARG 73 HG2 -0.32 0.02 0.15 -0.04 1.67 1.48 1x9vA5 ARG 73 HG3 -0.31 0.26 -0.14 -0.04 1.67 1.44 1x9vA5 ARG 73 HD2 -0.19 -0.01 -0.01 -0.04 3.22 2.97 1x9vA5 ARG 73 HD3 -0.13 -0.05 -0.03 -0.04 3.22 2.97 1x9vA5 ILE 74 H -0.18 0.31 -0.34 -0.55 8.25 7.49 1x9vA5 ILE 74 HA -0.07 0.15 0.73 -0.75 4.18 4.23 1x9vA5 ILE 74 HB 0.04 0.02 -0.07 -0.04 1.89 1.85 1x9vA5 ILE 74 HG12 -0.09 0.00 -0.08 -0.04 1.49 1.28 1x9vA5 ILE 74 HG13 -0.10 0.06 -0.24 -0.04 1.21 0.89 1x9vA5 ILE 74 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.93 1x9vA5 ILE 74 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1x9vA5 GLY 75 H -0.03 0.56 0.11 -0.55 8.43 8.52 1x9vA5 GLY 75 HA2 0.14 0.16 0.87 -0.51 4.01 4.66 1x9vA5 GLY 75 HA3 0.13 0.02 0.38 -0.51 4.01 4.04 1x9vA5 CYS 76 H -0.06 0.27 0.18 -0.55 8.50 8.34 1x9vA5 CYS 76 HA 0.02 0.11 0.61 -0.75 4.58 4.56 1x9vA5 CYS 76 HB2 0.02 0.19 0.21 -0.04 2.97 3.35 1x9vA5 CYS 76 HB3 0.03 -0.01 0.16 -0.04 2.97 3.10 1x9vA5 ARG 77 H -0.01 -0.06 -0.68 -0.55 8.46 7.15 1x9vA5 ARG 77 HA 0.01 0.15 0.72 -0.75 4.34 4.47 1x9vA5 ARG 77 HB2 -0.14 0.11 0.06 -0.04 1.90 1.89 1x9vA5 ARG 77 HB3 -0.04 -0.06 0.14 -0.04 1.80 1.81 1x9vA5 ARG 77 HG2 0.01 -0.03 -0.43 -0.04 1.67 1.19 1x9vA5 ARG 77 HG3 0.03 -0.08 -0.07 -0.04 1.67 1.52 1x9vA5 ARG 77 HD2 0.06 -0.09 -0.02 -0.04 3.22 3.13 1x9vA5 ARG 77 HD3 0.03 0.26 0.06 -0.04 3.22 3.53 1x9vA5 HIS 78 H 0.11 0.05 -0.56 -0.55 8.41 7.46 1x9vA5 HIS 78 HA -0.03 -0.03 0.40 -0.75 4.63 4.22 1x9vA5 HIS 78 HB2 -0.00 0.25 0.11 -0.04 3.26 3.58 1x9vA5 HIS 78 HB3 -0.00 -0.06 -0.02 -0.04 3.20 3.07 1x9vA5 HIS 78 HD2 0.01 0.13 0.18 -0.04 6.97 7.24 1x9vA5 HIS 78 HE1 -0.00 -0.07 0.06 -0.04 7.75 7.70 1x9vA5 SER 79 H -0.65 0.03 0.21 -0.55 8.46 7.50 1x9vA5 SER 79 HA -0.02 0.24 0.80 -0.75 4.49 4.77 1x9vA5 SER 79 HB2 -0.19 -0.04 0.13 -0.04 3.95 3.80 1x9vA5 SER 79 HB3 -0.07 -0.17 0.16 -0.04 3.93 3.81 1x9vA5 ARG 80 H -0.01 0.13 0.06 -0.55 8.46 8.09 1x9vA5 ARG 80 HA 0.08 0.29 0.82 -0.75 4.34 4.78 1x9vA5 ARG 80 HB2 0.02 -0.08 0.14 -0.04 1.90 1.94 1x9vA5 ARG 80 HB3 0.03 -0.01 0.14 -0.04 1.80 1.92 1x9vA5 ARG 80 HG2 0.07 0.18 -0.49 -0.04 1.67 1.38 1x9vA5 ARG 80 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 1x9vA5 ARG 80 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 1x9vA5 ARG 80 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.13 1x9vA5 ILE 81 H -0.02 0.16 -0.26 -0.55 8.25 7.57 1x9vA5 ILE 81 HA -0.01 -0.04 0.31 -0.75 4.18 3.69 1x9vA5 ILE 81 HB 0.00 0.03 0.12 -0.04 1.89 2.00 1x9vA5 ILE 81 HG12 -0.04 0.04 0.03 -0.04 1.49 1.48 1x9vA5 ILE 81 HG13 -0.06 -0.10 0.04 -0.04 1.21 1.05 1x9vA5 ILE 81 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.80 1x9vA5 ILE 81 HD13 -0.11 0.02 0.02 -0.04 0.88 0.77 1x9vA5 GLY 82 H 0.00 0.04 0.08 -0.55 8.43 8.00 1x9vA5 GLY 82 HA2 0.01 0.06 0.40 -0.51 4.01 3.96 1x9vA5 GLY 82 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 1x9vA5 ILE 83 H 0.01 0.12 0.17 -0.55 8.25 8.00 1x9vA5 ILE 83 HA 0.00 0.24 0.83 -0.75 4.18 4.50 1x9vA5 ILE 83 HB 0.00 -0.08 0.07 -0.04 1.89 1.84 1x9vA5 ILE 83 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1x9vA5 ILE 83 HG13 0.00 0.06 -0.61 -0.04 1.21 0.63 1x9vA5 ILE 83 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1x9vA5 ILE 83 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 1x9vA5 ILE 84 H 0.00 0.03 0.12 -0.55 8.25 7.85 1x9vA5 ILE 84 HA 0.00 0.01 0.32 -0.75 4.18 3.75 1x9vA5 ILE 84 HB -0.00 0.01 0.14 -0.04 1.89 2.00 1x9vA5 ILE 84 HG12 -0.00 -0.14 -0.97 -0.04 1.49 0.33 1x9vA5 ILE 84 HG13 -0.00 0.21 0.01 -0.04 1.21 1.39 1x9vA5 ILE 84 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1x9vA5 ILE 84 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1x9vA5 GLN 85 H 0.00 0.00 -0.28 -0.55 8.47 7.65 1x9vA5 GLN 85 HA 0.00 -0.04 0.31 -0.75 4.36 3.88 1x9vA5 GLN 85 HB2 -0.00 0.17 0.27 -0.04 2.15 2.55 1x9vA5 GLN 85 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1x9vA5 GLN 85 HG2 0.00 0.02 -0.06 -0.04 2.40 2.31 1x9vA5 GLN 85 HG3 0.00 -0.13 -0.20 -0.04 2.39 2.03 1x9vA5 GLN 85 HE21 0.00 -0.05 -0.09 -0.04 6.97 6.79 1x9vA5 GLN 85 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.63 1x9vA5 GLN 86 H -0.00 0.62 0.44 -0.55 8.47 8.99 1x9vA5 GLN 86 HA -0.00 -0.08 0.44 -0.75 4.36 3.97 1x9vA5 GLN 86 HB2 -0.00 0.08 0.24 -0.04 2.15 2.43 1x9vA5 GLN 86 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1x9vA5 GLN 86 HG2 -0.00 -0.04 0.08 -0.04 2.40 2.40 1x9vA5 GLN 86 HG3 -0.00 -0.01 0.13 -0.04 2.39 2.47 1x9vA5 GLN 86 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.93 1x9vA5 GLN 86 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1x9vA5 ARG 87 H 0.00 0.08 0.32 -0.55 8.46 8.32 1x9vA5 ARG 87 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1x9vA5 ARG 87 HB2 0.00 -0.02 0.21 -0.04 1.90 2.05 1x9vA5 ARG 87 HB3 0.00 -0.10 0.05 -0.04 1.80 1.71 1x9vA5 ARG 87 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1x9vA5 ARG 87 HG3 0.00 0.15 0.14 -0.04 1.67 1.92 1x9vA5 ARG 87 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 1x9vA5 ARG 87 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 1x9vA5 ARG 88 H 0.00 0.14 0.12 -0.55 8.46 8.17 1x9vA5 ARG 88 HA 0.00 0.22 0.80 -0.75 4.34 4.60 1x9vA5 ARG 88 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 1x9vA5 ARG 88 HB3 -0.00 -0.05 0.17 -0.04 1.80 1.89 1x9vA5 ARG 88 HG2 -0.00 0.24 -0.38 -0.04 1.67 1.49 1x9vA5 ARG 88 HG3 -0.00 0.08 -0.16 -0.04 1.67 1.55 1x9vA5 ARG 88 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1x9vA5 ARG 88 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.11 1x9vA5 THR 89 H 0.00 0.09 -0.04 -0.55 8.28 7.78 1x9vA5 THR 89 HA 0.00 0.22 0.92 -0.75 4.39 4.78 1x9vA5 THR 89 HB 0.00 -0.08 0.14 -0.04 4.32 4.34 1x9vA5 THR 89 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1x9vA5 ARG 90 H 0.00 0.02 0.10 -0.55 8.46 8.04 1x9vA5 ARG 90 HA 0.00 0.22 0.80 -0.75 4.34 4.60 1x9vA5 ARG 90 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 1x9vA5 ARG 90 HB3 0.00 -0.10 0.12 -0.04 1.80 1.78 1x9vA5 ARG 90 HG2 0.00 0.08 -0.37 -0.04 1.67 1.33 1x9vA5 ARG 90 HG3 0.00 0.00 -0.05 -0.04 1.67 1.58 1x9vA5 ARG 90 HD2 0.00 -0.11 0.09 -0.04 3.22 3.16 1x9vA5 ARG 90 HD3 0.00 0.06 0.01 -0.04 3.22 3.26 1x9vA5 ASN 91 H 0.00 0.08 0.06 -0.55 8.53 8.13 1x9vA5 ASN 91 HA 0.00 -0.04 0.33 -0.75 4.76 4.29 1x9vA5 ASN 91 HB2 0.00 0.03 -0.58 -0.04 2.88 2.28 1x9vA5 ASN 91 HB3 0.00 0.06 0.13 -0.04 2.79 2.93 1x9vA5 ASN 91 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 1x9vA5 ASN 91 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1x9vA5 GLY 92 H 0.00 0.06 -0.17 -0.55 8.43 7.78 1x9vA5 GLY 92 HA2 -0.00 0.18 0.55 -0.51 4.01 4.23 1x9vA5 GLY 92 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 1x9vA5 ALA 93 H 0.00 0.13 0.06 -0.55 8.40 8.04 1x9vA5 ALA 93 HA -0.00 0.09 0.47 -0.75 4.34 4.14 1x9vA5 ALA 93 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1x9vA5 SER 94 H -0.00 0.34 0.28 -0.55 8.46 8.53 1x9vA5 SER 94 HA 0.00 0.07 0.47 -0.75 4.49 4.27 1x9vA5 SER 94 HB2 0.00 -0.13 0.06 -0.04 3.95 3.83 1x9vA5 SER 94 HB3 0.00 0.13 -0.37 -0.04 3.93 3.65 1x9vA5 LYS 95 H 0.00 0.11 0.13 -0.55 8.42 8.10 1x9vA5 LYS 95 HA 0.00 0.14 0.52 -0.75 4.32 4.23 1x9vA5 LYS 95 HB2 0.00 -0.08 0.16 -0.04 1.87 1.91 1x9vA5 LYS 95 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1x9vA5 LYS 95 HG2 0.00 0.05 -0.00 -0.04 1.46 1.46 1x9vA5 LYS 95 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1x9vA5 LYS 95 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1x9vA5 LYS 95 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 1x9vA5 LYS 95 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1x9vA5 LYS 95 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1x9vA5 SER 96 H 0.00 0.00 -0.06 -0.55 8.46 7.86 1x9vA5 SER 96 HA 0.00 0.08 0.15 -0.75 4.49 3.97 1x9vA5 SER 96 HB2 0.00 0.05 0.04 -0.04 3.95 3.99 1x9vA5 SER 96 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93