============================================================================= 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 3.485 2.741 1.902 -99.200 -91.000 TRP6 3 1.020 1.969 4.513 1.347 -99.200 -91.000 PHE 18 1.000 -15.137 7.178 -4.917 -99.200 -91.000 HIS 20 0.900 -20.966 12.695 1.605 -99.200 -91.000 PHE 21 1.000 -20.500 9.473 -4.811 -99.200 -91.000 HIS 27 0.900 -30.685 5.567 2.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA9 ASP 52 HA -0.05 -0.11 0.05 -0.75 4.63 3.77 1x9vA9 ASP 52 HB2 -0.01 0.04 -0.00 -0.04 2.71 2.70 1x9vA9 ASP 52 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1x9vA9 THR 53 H 0.02 0.22 0.08 -0.55 8.28 8.05 1x9vA9 THR 53 HA 0.06 0.12 0.40 -0.75 4.39 4.21 1x9vA9 THR 53 HB 0.16 -0.14 0.18 -0.04 4.32 4.47 1x9vA9 THR 53 HG23 0.07 0.03 0.05 -0.04 1.22 1.32 1x9vA9 TRP 54 H 0.16 -0.04 0.09 -0.55 7.97 7.63 1x9vA9 TRP 54 HA -0.00 0.33 0.91 -0.75 4.62 5.11 1x9vA9 TRP 54 HB2 -0.00 0.11 0.04 -0.04 3.23 3.34 1x9vA9 TRP 54 HB3 -0.00 -0.01 0.02 -0.04 3.23 3.19 1x9vA9 TRP 54 HD1 -0.00 0.02 0.01 -0.04 7.22 7.20 1x9vA9 TRP 54 HE1 -0.00 0.05 -0.03 -0.04 10.20 10.18 1x9vA9 TRP 54 HE3 -0.00 0.09 0.09 -0.04 7.59 7.72 1x9vA9 TRP 54 HZ2 -0.00 0.06 0.00 -0.04 7.44 7.46 1x9vA9 TRP 54 HZ3 -0.00 0.07 -0.02 -0.04 7.13 7.14 1x9vA9 TRP 54 HH2 -0.00 0.07 -0.00 -0.04 7.19 7.21 1x9vA9 THR 55 H -0.27 0.03 0.10 -0.55 8.28 7.60 1x9vA9 THR 55 HA -1.10 0.03 0.39 -0.75 4.39 2.96 1x9vA9 THR 55 HB -0.20 0.03 0.06 -0.04 4.32 4.16 1x9vA9 THR 55 HG23 -0.22 0.01 0.00 -0.04 1.22 0.97 1x9vA9 GLY 56 H -0.20 0.07 -0.99 -0.55 8.43 6.76 1x9vA9 GLY 56 HA2 -0.14 0.06 0.29 -0.51 4.01 3.71 1x9vA9 GLY 56 HA3 -0.09 0.15 0.16 -0.51 4.01 3.72 1x9vA9 VAL 57 H -0.44 0.73 -0.47 -0.55 8.24 7.51 1x9vA9 VAL 57 HA -0.06 0.18 0.76 -0.75 4.13 4.26 1x9vA9 VAL 57 HB -0.11 -0.03 0.19 -0.04 2.12 2.13 1x9vA9 VAL 57 HG13 0.26 0.00 -0.03 -0.04 0.97 1.16 1x9vA9 VAL 57 HG23 0.18 0.04 -0.02 -0.04 0.95 1.10 1x9vA9 GLU 58 H -1.33 0.24 0.10 -0.55 8.60 7.07 1x9vA9 GLU 58 HA -0.13 0.07 0.41 -0.75 4.29 3.88 1x9vA9 GLU 58 HB2 -0.20 0.04 0.07 -0.04 2.09 1.97 1x9vA9 GLU 58 HB3 -1.05 0.02 0.13 -0.04 1.99 1.06 1x9vA9 GLU 58 HG2 -0.83 -0.03 0.08 -0.04 2.34 1.53 1x9vA9 GLU 58 HG3 -0.78 0.04 0.26 -0.04 2.34 1.82 1x9vA9 ALA 59 H -0.34 0.51 -0.26 -0.55 8.40 7.76 1x9vA9 ALA 59 HA -0.11 0.07 0.60 -0.75 4.34 4.14 1x9vA9 ALA 59 HB3 -0.15 0.09 0.05 -0.04 1.41 1.37 1x9vA9 LEU 60 H -0.14 0.27 -0.57 -0.55 8.37 7.39 1x9vA9 LEU 60 HA -0.04 0.10 0.73 -0.75 4.35 4.38 1x9vA9 LEU 60 HB2 -0.07 0.12 0.34 -0.04 1.64 1.99 1x9vA9 LEU 60 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.60 1x9vA9 LEU 60 HG -0.07 -0.09 -0.00 -0.04 1.64 1.44 1x9vA9 LEU 60 HD13 -0.03 -0.07 0.08 -0.04 0.93 0.87 1x9vA9 LEU 60 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1x9vA9 ILE 61 H -0.06 0.47 -0.06 -0.55 8.25 8.05 1x9vA9 ILE 61 HA 0.01 0.10 0.56 -0.75 4.18 4.10 1x9vA9 ILE 61 HB 0.00 0.05 0.16 -0.04 1.89 2.06 1x9vA9 ILE 61 HG12 0.05 -0.04 -0.28 -0.04 1.49 1.18 1x9vA9 ILE 61 HG13 0.08 -0.03 -0.03 -0.04 1.21 1.20 1x9vA9 ILE 61 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.87 1x9vA9 ILE 61 HD13 0.02 0.01 -0.08 -0.04 0.88 0.78 1x9vA9 ARG 62 H -0.04 0.32 -0.12 -0.55 8.46 8.07 1x9vA9 ARG 62 HA -0.01 0.09 0.55 -0.75 4.34 4.22 1x9vA9 ARG 62 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 1x9vA9 ARG 62 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 1x9vA9 ARG 62 HG2 -0.06 0.01 0.23 -0.04 1.67 1.81 1x9vA9 ARG 62 HG3 -0.05 0.06 -0.02 -0.04 1.67 1.61 1x9vA9 ARG 62 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1x9vA9 ARG 62 HD3 -0.08 -0.05 0.05 -0.04 3.22 3.10 1x9vA9 ILE 63 H -0.03 0.29 -0.27 -0.55 8.25 7.69 1x9vA9 ILE 63 HA -0.01 0.03 0.36 -0.75 4.18 3.80 1x9vA9 ILE 63 HB -0.03 0.17 0.24 -0.04 1.89 2.23 1x9vA9 ILE 63 HG12 -0.04 0.03 0.10 -0.04 1.49 1.55 1x9vA9 ILE 63 HG13 -0.02 -0.05 0.08 -0.04 1.21 1.17 1x9vA9 ILE 63 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1x9vA9 ILE 63 HD13 -0.04 0.00 0.06 -0.04 0.88 0.86 1x9vA9 LEU 64 H 0.01 0.22 -0.67 -0.55 8.37 7.38 1x9vA9 LEU 64 HA 0.03 0.08 0.55 -0.75 4.35 4.25 1x9vA9 LEU 64 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 1x9vA9 LEU 64 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1x9vA9 LEU 64 HG 0.00 0.08 0.07 -0.04 1.64 1.74 1x9vA9 LEU 64 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1x9vA9 LEU 64 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1x9vA9 GLN 65 H 0.04 0.34 -0.15 -0.55 8.47 8.15 1x9vA9 GLN 65 HA 0.13 0.02 0.45 -0.75 4.36 4.21 1x9vA9 GLN 65 HB2 0.15 -0.04 0.11 -0.04 2.15 2.33 1x9vA9 GLN 65 HB3 0.06 0.30 0.28 -0.04 2.02 2.61 1x9vA9 GLN 65 HG2 -0.00 0.13 0.24 -0.04 2.40 2.73 1x9vA9 GLN 65 HG3 -0.00 -0.04 -0.24 -0.04 2.39 2.07 1x9vA9 GLN 65 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 1x9vA9 GLN 65 HE22 -0.16 0.00 -0.03 -0.04 7.69 7.46 1x9vA9 GLN 66 H 0.04 1.07 -0.12 -0.55 8.47 8.91 1x9vA9 GLN 66 HA 0.01 -0.01 0.36 -0.75 4.36 3.97 1x9vA9 GLN 66 HB2 -0.04 -0.00 0.02 -0.04 2.15 2.09 1x9vA9 GLN 66 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1x9vA9 GLN 66 HG2 0.03 -0.01 -0.21 -0.04 2.40 2.17 1x9vA9 GLN 66 HG3 -0.04 -0.03 -0.02 -0.04 2.39 2.26 1x9vA9 GLN 66 HE21 0.01 0.12 0.04 -0.04 6.97 7.10 1x9vA9 GLN 66 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 1x9vA9 LEU 67 H 0.06 0.52 -0.19 -0.55 8.37 8.21 1x9vA9 LEU 67 HA 0.07 -0.00 0.35 -0.75 4.35 4.02 1x9vA9 LEU 67 HB2 0.05 0.26 0.28 -0.04 1.64 2.18 1x9vA9 LEU 67 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 1x9vA9 LEU 67 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 1x9vA9 LEU 67 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 1x9vA9 LEU 67 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1x9vA9 LEU 68 H 0.13 0.62 -0.30 -0.55 8.37 8.26 1x9vA9 LEU 68 HA 0.12 -0.03 0.45 -0.75 4.35 4.14 1x9vA9 LEU 68 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.64 1x9vA9 LEU 68 HB3 0.10 0.29 0.24 -0.04 1.64 2.22 1x9vA9 LEU 68 HG 0.29 0.28 0.02 -0.04 1.64 2.19 1x9vA9 LEU 68 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.65 1x9vA9 LEU 68 HD23 0.09 -0.03 0.03 -0.04 0.89 0.95 1x9vA9 PHE 69 H 0.41 0.73 -0.17 -0.55 8.34 8.76 1x9vA9 PHE 69 HA 0.56 -0.04 0.39 -0.75 4.62 4.77 1x9vA9 PHE 69 HB2 0.12 0.20 0.30 -0.04 3.15 3.72 1x9vA9 PHE 69 HB3 0.16 -0.06 0.01 -0.04 3.06 3.13 1x9vA9 PHE 69 HD2 0.16 0.10 0.01 -0.04 7.28 7.52 1x9vA9 PHE 69 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 1x9vA9 PHE 69 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1x9vA9 ILE 70 H 0.21 0.46 -0.70 -0.55 8.25 7.67 1x9vA9 ILE 70 HA -0.09 0.07 0.66 -0.75 4.18 4.06 1x9vA9 ILE 70 HB 0.07 0.27 0.15 -0.04 1.89 2.34 1x9vA9 ILE 70 HG12 0.11 0.18 -0.08 -0.04 1.49 1.66 1x9vA9 ILE 70 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 1x9vA9 ILE 70 HG23 -0.01 -0.04 0.03 -0.04 0.93 0.87 1x9vA9 ILE 70 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1x9vA9 HIS 71 H 0.22 0.52 -0.16 -0.55 8.41 8.45 1x9vA9 HIS 71 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1x9vA9 HIS 71 HB2 0.04 0.01 0.12 -0.04 3.26 3.40 1x9vA9 HIS 71 HB3 0.10 0.27 0.38 -0.04 3.20 3.91 1x9vA9 HIS 71 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 1x9vA9 HIS 71 HE1 0.05 0.01 -0.09 -0.04 7.75 7.67 1x9vA9 PHE 72 H 0.45 0.47 -0.00 -0.55 8.34 8.71 1x9vA9 PHE 72 HA -0.07 0.09 0.47 -0.75 4.62 4.36 1x9vA9 PHE 72 HB2 0.02 0.02 0.10 -0.04 3.15 3.25 1x9vA9 PHE 72 HB3 0.15 0.03 0.09 -0.04 3.06 3.29 1x9vA9 PHE 72 HD2 -0.06 0.05 -0.02 -0.04 7.28 7.21 1x9vA9 PHE 72 HE2 -0.23 -0.06 0.07 -0.04 7.38 7.11 1x9vA9 PHE 72 HZ -0.07 -0.04 0.01 -0.04 7.32 7.18 1x9vA9 ARG 73 H -0.54 0.06 -0.81 -0.55 8.46 6.61 1x9vA9 ARG 73 HA -0.39 0.22 0.77 -0.75 4.34 4.18 1x9vA9 ARG 73 HB2 -0.72 0.01 0.03 -0.04 1.90 1.18 1x9vA9 ARG 73 HB3 -0.87 0.20 0.13 -0.04 1.80 1.22 1x9vA9 ARG 73 HG2 -0.17 0.01 -0.02 -0.04 1.67 1.44 1x9vA9 ARG 73 HG3 -0.17 0.05 -0.37 -0.04 1.67 1.13 1x9vA9 ARG 73 HD2 -0.17 0.01 0.06 -0.04 3.22 3.09 1x9vA9 ARG 73 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.05 1x9vA9 ILE 74 H -0.19 0.31 -0.03 -0.55 8.25 7.79 1x9vA9 ILE 74 HA 0.04 0.10 0.83 -0.75 4.18 4.40 1x9vA9 ILE 74 HB -0.06 0.27 0.17 -0.04 1.89 2.23 1x9vA9 ILE 74 HG12 0.09 -0.03 0.05 -0.04 1.49 1.57 1x9vA9 ILE 74 HG13 -0.04 -0.02 -0.29 -0.04 1.21 0.82 1x9vA9 ILE 74 HG23 -0.06 -0.02 0.03 -0.04 0.93 0.85 1x9vA9 ILE 74 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 1x9vA9 GLY 75 H -0.17 0.07 0.16 -0.55 8.43 7.94 1x9vA9 GLY 75 HA2 -0.12 0.19 1.02 -0.51 4.01 4.58 1x9vA9 GLY 75 HA3 -0.26 -0.04 0.48 -0.51 4.01 3.69 1x9vA9 CYS 76 H -0.18 -0.08 0.09 -0.55 8.50 7.79 1x9vA9 CYS 76 HA -0.10 0.21 0.88 -0.75 4.58 4.81 1x9vA9 CYS 76 HB2 -0.20 -0.02 -0.05 -0.04 2.97 2.65 1x9vA9 CYS 76 HB3 0.00 0.12 0.11 -0.04 2.97 3.15 1x9vA9 ARG 77 H -0.06 -0.15 -0.34 -0.55 8.46 7.36 1x9vA9 ARG 77 HA -0.02 0.13 0.49 -0.75 4.34 4.19 1x9vA9 ARG 77 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.93 1x9vA9 ARG 77 HB3 -0.00 0.09 -0.31 -0.04 1.80 1.54 1x9vA9 ARG 77 HG2 -0.10 0.05 -0.22 -0.04 1.67 1.36 1x9vA9 ARG 77 HG3 -0.07 0.23 -0.30 -0.04 1.67 1.49 1x9vA9 ARG 77 HD2 -0.10 -0.07 0.12 -0.04 3.22 3.13 1x9vA9 ARG 77 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.13 1x9vA9 HIS 78 H 0.05 0.02 -0.33 -0.55 8.41 7.60 1x9vA9 HIS 78 HA -0.06 0.09 0.47 -0.75 4.63 4.38 1x9vA9 HIS 78 HB2 -0.07 0.06 0.27 -0.04 3.26 3.49 1x9vA9 HIS 78 HB3 -0.06 0.00 0.08 -0.04 3.20 3.19 1x9vA9 HIS 78 HD2 -0.04 -0.00 0.07 -0.04 6.97 6.95 1x9vA9 HIS 78 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1x9vA9 SER 79 H -0.20 0.25 0.20 -0.55 8.46 8.17 1x9vA9 SER 79 HA -0.32 -0.01 0.45 -0.75 4.49 3.86 1x9vA9 SER 79 HB2 -0.08 0.05 -0.52 -0.04 3.95 3.36 1x9vA9 SER 79 HB3 -0.08 -0.06 0.10 -0.04 3.93 3.85 1x9vA9 ARG 80 H -0.21 0.17 0.12 -0.55 8.46 7.99 1x9vA9 ARG 80 HA -0.07 0.13 0.45 -0.75 4.34 4.10 1x9vA9 ARG 80 HB2 -0.10 -0.02 0.16 -0.04 1.90 1.90 1x9vA9 ARG 80 HB3 -0.06 0.01 0.01 -0.04 1.80 1.72 1x9vA9 ARG 80 HG2 -0.04 0.00 0.12 -0.04 1.67 1.71 1x9vA9 ARG 80 HG3 -0.05 0.03 0.08 -0.04 1.67 1.69 1x9vA9 ARG 80 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 1x9vA9 ARG 80 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 1x9vA9 ILE 81 H -0.09 -0.04 -0.64 -0.55 8.25 6.93 1x9vA9 ILE 81 HA -0.04 0.08 0.50 -0.75 4.18 3.97 1x9vA9 ILE 81 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 1x9vA9 ILE 81 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 1x9vA9 ILE 81 HG13 -0.07 -0.15 -0.04 -0.04 1.21 0.91 1x9vA9 ILE 81 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.73 1x9vA9 ILE 81 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 1x9vA9 GLY 82 H -0.02 0.17 0.12 -0.55 8.43 8.15 1x9vA9 GLY 82 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 1x9vA9 GLY 82 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 1x9vA9 ILE 83 H -0.02 0.88 0.12 -0.55 8.25 8.68 1x9vA9 ILE 83 HA -0.01 0.16 0.77 -0.75 4.18 4.35 1x9vA9 ILE 83 HB -0.02 -0.10 -0.21 -0.04 1.89 1.52 1x9vA9 ILE 83 HG12 -0.01 -0.12 -0.05 -0.04 1.49 1.27 1x9vA9 ILE 83 HG13 -0.01 0.10 0.08 -0.04 1.21 1.34 1x9vA9 ILE 83 HG23 -0.02 0.01 -0.32 -0.04 0.93 0.55 1x9vA9 ILE 83 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 1x9vA9 ILE 84 H -0.02 0.05 0.04 -0.55 8.25 7.77 1x9vA9 ILE 84 HA -0.01 -0.06 0.36 -0.75 4.18 3.72 1x9vA9 ILE 84 HB -0.01 0.30 0.17 -0.04 1.89 2.31 1x9vA9 ILE 84 HG12 -0.01 -0.01 -0.13 -0.04 1.49 1.31 1x9vA9 ILE 84 HG13 -0.01 -0.09 -0.27 -0.04 1.21 0.80 1x9vA9 ILE 84 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1x9vA9 ILE 84 HD13 -0.01 -0.01 -0.37 -0.04 0.88 0.46 1x9vA9 GLN 85 H -0.01 0.06 0.05 -0.55 8.47 8.02 1x9vA9 GLN 85 HA -0.00 -0.03 0.36 -0.75 4.36 3.94 1x9vA9 GLN 85 HB2 -0.00 -0.07 -0.59 -0.04 2.15 1.45 1x9vA9 GLN 85 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1x9vA9 GLN 85 HG2 -0.00 0.04 0.02 -0.04 2.40 2.42 1x9vA9 GLN 85 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 1x9vA9 GLN 85 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1x9vA9 GLN 85 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1x9vA9 GLN 86 H -0.01 0.06 0.01 -0.55 8.47 7.98 1x9vA9 GLN 86 HA -0.01 -0.06 0.24 -0.75 4.36 3.78 1x9vA9 GLN 86 HB2 0.00 0.00 0.07 -0.04 2.15 2.19 1x9vA9 GLN 86 HB3 0.00 0.03 -0.08 -0.04 2.02 1.93 1x9vA9 GLN 86 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 1x9vA9 GLN 86 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.24 1x9vA9 GLN 86 HE21 -0.01 -0.12 -0.08 -0.04 6.97 6.72 1x9vA9 GLN 86 HE22 0.00 0.01 -0.22 -0.04 7.69 7.44 1x9vA9 ARG 87 H -0.00 -0.01 0.11 -0.55 8.46 8.00 1x9vA9 ARG 87 HA -0.00 0.22 0.87 -0.75 4.34 4.68 1x9vA9 ARG 87 HB2 -0.00 -0.09 0.19 -0.04 1.90 1.96 1x9vA9 ARG 87 HB3 -0.00 -0.16 0.07 -0.04 1.80 1.67 1x9vA9 ARG 87 HG2 -0.00 -0.11 -0.02 -0.04 1.67 1.50 1x9vA9 ARG 87 HG3 -0.00 0.26 -0.68 -0.04 1.67 1.20 1x9vA9 ARG 87 HD2 -0.00 0.56 0.12 -0.04 3.22 3.85 1x9vA9 ARG 87 HD3 -0.00 -0.17 0.05 -0.04 3.22 3.05 1x9vA9 ARG 88 H -0.00 0.11 0.14 -0.55 8.46 8.15 1x9vA9 ARG 88 HA -0.00 0.05 0.30 -0.75 4.34 3.93 1x9vA9 ARG 88 HB2 0.00 0.13 -0.41 -0.04 1.90 1.58 1x9vA9 ARG 88 HB3 0.00 0.03 0.17 -0.04 1.80 1.96 1x9vA9 ARG 88 HG2 -0.00 0.04 0.04 -0.04 1.67 1.71 1x9vA9 ARG 88 HG3 -0.00 -0.16 -0.01 -0.04 1.67 1.45 1x9vA9 ARG 88 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1x9vA9 ARG 88 HD3 0.01 0.06 -0.09 -0.04 3.22 3.15 1x9vA9 THR 89 H -0.00 -0.17 -0.69 -0.55 8.28 6.87 1x9vA9 THR 89 HA 0.00 0.18 0.85 -0.75 4.39 4.67 1x9vA9 THR 89 HB 0.00 -0.04 0.00 -0.04 4.32 4.25 1x9vA9 THR 89 HG23 0.00 0.03 -0.05 -0.04 1.22 1.15 1x9vA9 ARG 90 H -0.00 -0.02 0.02 -0.55 8.46 7.90 1x9vA9 ARG 90 HA -0.00 0.11 0.30 -0.75 4.34 3.99 1x9vA9 ARG 90 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 1x9vA9 ARG 90 HB3 -0.00 -0.10 0.18 -0.04 1.80 1.84 1x9vA9 ARG 90 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.59 1x9vA9 ARG 90 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 1x9vA9 ARG 90 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1x9vA9 ARG 90 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1x9vA9 ASN 91 H -0.00 0.05 0.07 -0.55 8.53 8.10 1x9vA9 ASN 91 HA -0.00 -0.06 0.39 -0.75 4.76 4.34 1x9vA9 ASN 91 HB2 -0.00 -0.14 -0.49 -0.04 2.88 2.21 1x9vA9 ASN 91 HB3 -0.00 0.13 0.18 -0.04 2.79 3.06 1x9vA9 ASN 91 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1x9vA9 ASN 91 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1x9vA9 GLY 92 H -0.00 0.04 0.11 -0.55 8.43 8.03 1x9vA9 GLY 92 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 1x9vA9 GLY 92 HA3 -0.00 0.25 0.86 -0.51 4.01 4.61 1x9vA9 ALA 93 H -0.00 0.25 0.14 -0.55 8.40 8.25 1x9vA9 ALA 93 HA -0.00 0.02 0.42 -0.75 4.34 4.03 1x9vA9 ALA 93 HB3 -0.00 0.00 -0.17 -0.04 1.41 1.20 1x9vA9 SER 94 H -0.00 0.07 0.06 -0.55 8.46 8.05 1x9vA9 SER 94 HA -0.00 0.07 0.36 -0.75 4.49 4.17 1x9vA9 SER 94 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 1x9vA9 SER 94 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1x9vA9 LYS 95 H -0.00 0.06 0.13 -0.55 8.42 8.06 1x9vA9 LYS 95 HA -0.00 0.10 0.42 -0.75 4.32 4.08 1x9vA9 LYS 95 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.96 1x9vA9 LYS 95 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1x9vA9 LYS 95 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 1x9vA9 LYS 95 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1x9vA9 LYS 95 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1x9vA9 LYS 95 HD3 -0.00 0.01 0.04 -0.04 1.68 1.70 1x9vA9 LYS 95 HE2 -0.00 0.07 0.01 -0.04 2.99 3.04 1x9vA9 LYS 95 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1x9vA9 SER 96 H -0.00 0.04 -0.12 -0.55 8.46 7.84 1x9vA9 SER 96 HA -0.00 0.29 0.66 -0.75 4.49 4.69 1x9vA9 SER 96 HB2 -0.00 -0.00 -0.14 -0.04 3.95 3.77 1x9vA9 SER 96 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91