============================================================================= 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 4.578 4.947 3.997 -99.200 -91.000 TRP6 3 1.020 3.674 7.141 4.267 -99.200 -91.000 PHE 18 1.000 -19.136 3.297 -2.841 -99.200 -91.000 HIS 20 0.900 -22.663 11.665 2.526 -99.200 -91.000 PHE 21 1.000 -22.537 8.255 -4.369 -99.200 -91.000 HIS 27 0.900 -32.228 5.677 5.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9vA7 ASP 52 HA -0.02 0.00 0.05 -0.75 4.63 3.91 1x9vA7 ASP 52 HB2 -0.05 0.02 0.01 -0.04 2.71 2.65 1x9vA7 ASP 52 HB3 -0.05 -0.06 0.12 -0.04 2.70 2.66 1x9vA7 THR 53 H -0.12 0.16 0.06 -0.55 8.28 7.83 1x9vA7 THR 53 HA -0.37 0.08 0.35 -0.75 4.39 3.69 1x9vA7 THR 53 HB -0.10 0.17 0.22 -0.04 4.32 4.56 1x9vA7 THR 53 HG23 -0.53 0.04 0.09 -0.04 1.22 0.77 1x9vA7 TRP 54 H -0.13 0.21 0.29 -0.55 7.97 7.79 1x9vA7 TRP 54 HA 0.00 0.12 0.59 -0.75 4.62 4.58 1x9vA7 TRP 54 HB2 0.00 0.02 0.25 -0.04 3.23 3.46 1x9vA7 TRP 54 HB3 0.00 0.03 0.08 -0.04 3.23 3.30 1x9vA7 TRP 54 HD1 0.00 0.04 0.08 -0.04 7.22 7.30 1x9vA7 TRP 54 HE1 0.00 0.04 0.02 -0.04 10.20 10.22 1x9vA7 TRP 54 HE3 0.00 -0.09 0.07 -0.04 7.59 7.54 1x9vA7 TRP 54 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.43 1x9vA7 TRP 54 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1x9vA7 TRP 54 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1x9vA7 THR 55 H 0.20 0.26 0.14 -0.55 8.28 8.32 1x9vA7 THR 55 HA 0.11 -0.01 0.37 -0.75 4.39 4.11 1x9vA7 THR 55 HB 0.06 0.27 0.06 -0.04 4.32 4.67 1x9vA7 THR 55 HG23 0.05 -0.00 0.06 -0.04 1.22 1.28 1x9vA7 GLY 56 H 0.05 0.13 -1.42 -0.55 8.43 6.64 1x9vA7 GLY 56 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 1x9vA7 GLY 56 HA3 -0.00 -0.00 0.07 -0.51 4.01 3.57 1x9vA7 VAL 57 H 0.12 0.30 -0.10 -0.55 8.24 8.01 1x9vA7 VAL 57 HA 0.09 0.09 0.55 -0.75 4.13 4.11 1x9vA7 VAL 57 HB 0.45 -0.01 0.33 -0.04 2.12 2.85 1x9vA7 VAL 57 HG13 0.29 -0.02 -0.05 -0.04 0.97 1.14 1x9vA7 VAL 57 HG23 0.04 0.07 0.03 -0.04 0.95 1.05 1x9vA7 GLU 58 H 0.18 1.03 0.09 -0.55 8.60 9.36 1x9vA7 GLU 58 HA 0.08 0.05 0.40 -0.75 4.29 4.08 1x9vA7 GLU 58 HB2 0.09 -0.01 0.02 -0.04 2.09 2.16 1x9vA7 GLU 58 HB3 0.10 0.03 0.11 -0.04 1.99 2.19 1x9vA7 GLU 58 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 1x9vA7 GLU 58 HG3 0.05 -0.05 -0.23 -0.04 2.34 2.06 1x9vA7 ALA 59 H 0.07 0.49 -0.19 -0.55 8.40 8.22 1x9vA7 ALA 59 HA 0.04 0.00 0.40 -0.75 4.34 4.04 1x9vA7 ALA 59 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1x9vA7 LEU 60 H 0.06 0.11 -1.11 -0.55 8.37 6.89 1x9vA7 LEU 60 HA 0.04 0.03 0.61 -0.75 4.35 4.27 1x9vA7 LEU 60 HB2 0.06 0.02 0.34 -0.04 1.64 2.02 1x9vA7 LEU 60 HB3 0.04 -0.08 0.07 -0.04 1.64 1.64 1x9vA7 LEU 60 HG 0.03 0.14 0.07 -0.04 1.64 1.84 1x9vA7 LEU 60 HD13 0.02 -0.06 -0.05 -0.04 0.93 0.80 1x9vA7 LEU 60 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1x9vA7 ILE 61 H 0.06 0.40 -0.13 -0.55 8.25 8.03 1x9vA7 ILE 61 HA 0.05 0.03 0.49 -0.75 4.18 4.00 1x9vA7 ILE 61 HB 0.05 0.21 0.32 -0.04 1.89 2.43 1x9vA7 ILE 61 HG12 0.08 0.07 0.03 -0.04 1.49 1.63 1x9vA7 ILE 61 HG13 0.08 -0.16 -0.20 -0.04 1.21 0.89 1x9vA7 ILE 61 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.85 1x9vA7 ILE 61 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1x9vA7 ARG 62 H 0.05 0.44 -0.11 -0.55 8.46 8.29 1x9vA7 ARG 62 HA 0.05 0.09 0.59 -0.75 4.34 4.32 1x9vA7 ARG 62 HB2 0.05 -0.01 0.00 -0.04 1.90 1.90 1x9vA7 ARG 62 HB3 0.04 0.04 0.06 -0.04 1.80 1.89 1x9vA7 ARG 62 HG2 0.05 0.02 0.16 -0.04 1.67 1.85 1x9vA7 ARG 62 HG3 0.05 0.04 -0.06 -0.04 1.67 1.66 1x9vA7 ARG 62 HD2 0.04 0.00 -0.05 -0.04 3.22 3.16 1x9vA7 ARG 62 HD3 0.04 -0.02 0.05 -0.04 3.22 3.25 1x9vA7 ILE 63 H 0.05 0.47 -0.12 -0.55 8.25 8.10 1x9vA7 ILE 63 HA 0.05 -0.01 0.37 -0.75 4.18 3.83 1x9vA7 ILE 63 HB 0.04 0.17 0.35 -0.04 1.89 2.40 1x9vA7 ILE 63 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1x9vA7 ILE 63 HG13 0.03 -0.07 0.09 -0.04 1.21 1.21 1x9vA7 ILE 63 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.78 1x9vA7 ILE 63 HD13 0.04 -0.09 0.12 -0.04 0.88 0.91 1x9vA7 LEU 64 H 0.05 0.32 -0.58 -0.55 8.37 7.61 1x9vA7 LEU 64 HA 0.04 0.04 0.45 -0.75 4.35 4.12 1x9vA7 LEU 64 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 1x9vA7 LEU 64 HB3 0.04 -0.03 0.04 -0.04 1.64 1.64 1x9vA7 LEU 64 HG 0.03 -0.06 0.03 -0.04 1.64 1.60 1x9vA7 LEU 64 HD13 0.04 -0.01 0.08 -0.04 0.93 0.99 1x9vA7 LEU 64 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1x9vA7 GLN 65 H 0.07 0.27 -0.11 -0.55 8.47 8.15 1x9vA7 GLN 65 HA 0.11 0.01 0.47 -0.75 4.36 4.20 1x9vA7 GLN 65 HB2 0.08 -0.04 0.13 -0.04 2.15 2.28 1x9vA7 GLN 65 HB3 0.07 0.15 0.24 -0.04 2.02 2.44 1x9vA7 GLN 65 HG2 0.06 -0.05 0.08 -0.04 2.40 2.44 1x9vA7 GLN 65 HG3 0.10 0.21 0.08 -0.04 2.39 2.74 1x9vA7 GLN 65 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 1x9vA7 GLN 65 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 1x9vA7 GLN 66 H 0.11 1.03 -0.20 -0.55 8.47 8.86 1x9vA7 GLN 66 HA 0.41 0.02 0.42 -0.75 4.36 4.45 1x9vA7 GLN 66 HB2 0.12 -0.02 -0.06 -0.04 2.15 2.15 1x9vA7 GLN 66 HB3 0.09 0.09 0.15 -0.04 2.02 2.31 1x9vA7 GLN 66 HG2 0.14 -0.01 -0.18 -0.04 2.40 2.31 1x9vA7 GLN 66 HG3 0.24 -0.02 -0.01 -0.04 2.39 2.56 1x9vA7 GLN 66 HE21 0.04 0.00 -0.06 -0.04 6.97 6.91 1x9vA7 GLN 66 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 1x9vA7 LEU 67 H 0.06 0.71 0.03 -0.55 8.37 8.62 1x9vA7 LEU 67 HA -0.08 0.00 0.40 -0.75 4.35 3.92 1x9vA7 LEU 67 HB2 0.02 0.24 0.26 -0.04 1.64 2.12 1x9vA7 LEU 67 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 1x9vA7 LEU 67 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 1x9vA7 LEU 67 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1x9vA7 LEU 67 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.82 1x9vA7 LEU 68 H 0.09 0.53 -0.38 -0.55 8.37 8.07 1x9vA7 LEU 68 HA 0.16 -0.01 0.44 -0.75 4.35 4.19 1x9vA7 LEU 68 HB2 0.13 0.22 0.30 -0.04 1.64 2.25 1x9vA7 LEU 68 HB3 0.18 -0.03 0.02 -0.04 1.64 1.77 1x9vA7 LEU 68 HG 0.08 0.03 0.05 -0.04 1.64 1.76 1x9vA7 LEU 68 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1x9vA7 LEU 68 HD23 0.16 -0.02 0.05 -0.04 0.89 1.03 1x9vA7 PHE 69 H 0.29 0.59 -0.14 -0.55 8.34 8.53 1x9vA7 PHE 69 HA 0.61 0.01 0.45 -0.75 4.62 4.93 1x9vA7 PHE 69 HB2 0.27 -0.06 0.12 -0.04 3.15 3.45 1x9vA7 PHE 69 HB3 0.13 0.30 0.26 -0.04 3.06 3.70 1x9vA7 PHE 69 HD2 0.08 -0.02 0.08 -0.04 7.28 7.38 1x9vA7 PHE 69 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 1x9vA7 PHE 69 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1x9vA7 ILE 70 H -0.44 0.36 -0.48 -0.55 8.25 7.14 1x9vA7 ILE 70 HA -0.94 0.06 0.56 -0.75 4.18 3.12 1x9vA7 ILE 70 HB -0.35 0.11 0.17 -0.04 1.89 1.78 1x9vA7 ILE 70 HG12 -1.32 0.23 0.02 -0.04 1.49 0.38 1x9vA7 ILE 70 HG13 -0.39 -0.05 -0.03 -0.04 1.21 0.69 1x9vA7 ILE 70 HG23 -0.24 -0.03 -0.01 -0.04 0.93 0.61 1x9vA7 ILE 70 HD13 -1.04 -0.01 -0.06 -0.04 0.88 -0.27 1x9vA7 HIS 71 H -0.06 0.39 -0.30 -0.55 8.41 7.89 1x9vA7 HIS 71 HA -0.10 0.01 0.53 -0.75 4.63 4.31 1x9vA7 HIS 71 HB2 -0.03 0.04 0.15 -0.04 3.26 3.38 1x9vA7 HIS 71 HB3 0.04 0.28 0.33 -0.04 3.20 3.81 1x9vA7 HIS 71 HD2 0.07 0.01 0.00 -0.04 6.97 7.01 1x9vA7 HIS 71 HE1 0.02 0.07 -0.09 -0.04 7.75 7.70 1x9vA7 PHE 72 H -0.01 0.46 -0.04 -0.55 8.34 8.20 1x9vA7 PHE 72 HA -0.37 0.04 0.37 -0.75 4.62 3.90 1x9vA7 PHE 72 HB2 -0.12 0.00 0.07 -0.04 3.15 3.07 1x9vA7 PHE 72 HB3 -0.15 0.04 0.11 -0.04 3.06 3.02 1x9vA7 PHE 72 HD2 0.02 0.03 -0.10 -0.04 7.28 7.20 1x9vA7 PHE 72 HE2 0.20 -0.09 0.04 -0.04 7.38 7.49 1x9vA7 PHE 72 HZ 0.20 -0.06 0.01 -0.04 7.32 7.43 1x9vA7 ARG 73 H -0.83 0.13 -0.82 -0.55 8.46 6.38 1x9vA7 ARG 73 HA -0.37 0.10 0.46 -0.75 4.34 3.77 1x9vA7 ARG 73 HB2 -0.63 0.02 0.09 -0.04 1.90 1.35 1x9vA7 ARG 73 HB3 -0.70 0.03 0.17 -0.04 1.80 1.26 1x9vA7 ARG 73 HG2 -0.25 -0.03 -0.01 -0.04 1.67 1.34 1x9vA7 ARG 73 HG3 -0.21 0.01 -0.38 -0.04 1.67 1.05 1x9vA7 ARG 73 HD2 -0.08 -0.03 -0.09 -0.04 3.22 2.97 1x9vA7 ARG 73 HD3 -0.12 0.02 0.08 -0.04 3.22 3.16 1x9vA7 ILE 74 H -0.20 0.28 -0.09 -0.55 8.25 7.70 1x9vA7 ILE 74 HA -0.01 0.19 0.76 -0.75 4.18 4.36 1x9vA7 ILE 74 HB -0.06 0.13 0.14 -0.04 1.89 2.06 1x9vA7 ILE 74 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.38 1x9vA7 ILE 74 HG13 -0.08 0.11 -0.49 -0.04 1.21 0.70 1x9vA7 ILE 74 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.94 1x9vA7 ILE 74 HD13 -0.09 0.03 -0.03 -0.04 0.88 0.74 1x9vA7 GLY 75 H -0.03 0.30 0.32 -0.55 8.43 8.48 1x9vA7 GLY 75 HA2 0.08 0.03 0.49 -0.51 4.01 4.10 1x9vA7 GLY 75 HA3 0.28 0.04 0.44 -0.51 4.01 4.25 1x9vA7 CYS 76 H -0.06 0.08 -0.45 -0.55 8.50 7.53 1x9vA7 CYS 76 HA 0.02 0.18 0.80 -0.75 4.58 4.82 1x9vA7 CYS 76 HB2 -0.11 -0.08 -0.07 -0.04 2.97 2.67 1x9vA7 CYS 76 HB3 0.02 0.29 0.06 -0.04 2.97 3.30 1x9vA7 ARG 77 H 0.02 -0.13 -0.57 -0.55 8.46 7.23 1x9vA7 ARG 77 HA 0.03 0.13 0.60 -0.75 4.34 4.35 1x9vA7 ARG 77 HB2 -0.01 0.37 -0.01 -0.04 1.90 2.22 1x9vA7 ARG 77 HB3 0.02 -0.09 0.11 -0.04 1.80 1.80 1x9vA7 ARG 77 HG2 0.05 0.15 -0.48 -0.04 1.67 1.36 1x9vA7 ARG 77 HG3 0.04 -0.02 -0.58 -0.04 1.67 1.07 1x9vA7 ARG 77 HD2 0.13 0.04 0.08 -0.04 3.22 3.43 1x9vA7 ARG 77 HD3 0.07 -0.09 0.01 -0.04 3.22 3.17 1x9vA7 HIS 78 H 0.11 0.50 0.10 -0.55 8.41 8.57 1x9vA7 HIS 78 HA -0.03 -0.08 0.45 -0.75 4.63 4.22 1x9vA7 HIS 78 HB2 -0.02 -0.03 0.13 -0.04 3.26 3.30 1x9vA7 HIS 78 HB3 -0.01 -0.00 0.17 -0.04 3.20 3.32 1x9vA7 HIS 78 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1x9vA7 HIS 78 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.55 1x9vA7 SER 79 H -0.22 0.11 0.30 -0.55 8.46 8.11 1x9vA7 SER 79 HA -0.11 0.14 0.88 -0.75 4.49 4.64 1x9vA7 SER 79 HB2 -0.08 -0.12 0.04 -0.04 3.95 3.76 1x9vA7 SER 79 HB3 -0.05 0.07 0.08 -0.04 3.93 3.98 1x9vA7 ARG 80 H -0.12 0.23 0.06 -0.55 8.46 8.08 1x9vA7 ARG 80 HA -0.16 0.11 0.34 -0.75 4.34 3.88 1x9vA7 ARG 80 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 1x9vA7 ARG 80 HB3 -0.02 -0.05 0.24 -0.04 1.80 1.93 1x9vA7 ARG 80 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 1x9vA7 ARG 80 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1x9vA7 ARG 80 HD2 0.11 0.03 0.01 -0.04 3.22 3.33 1x9vA7 ARG 80 HD3 0.05 -0.02 0.01 -0.04 3.22 3.21 1x9vA7 ILE 81 H -0.11 0.93 -0.12 -0.55 8.25 8.40 1x9vA7 ILE 81 HA -0.03 0.05 0.62 -0.75 4.18 4.07 1x9vA7 ILE 81 HB -0.03 -0.02 0.17 -0.04 1.89 1.97 1x9vA7 ILE 81 HG12 -0.07 0.05 0.13 -0.04 1.49 1.55 1x9vA7 ILE 81 HG13 -0.07 0.03 0.12 -0.04 1.21 1.26 1x9vA7 ILE 81 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.69 1x9vA7 ILE 81 HD13 -0.03 -0.01 0.12 -0.04 0.88 0.91 1x9vA7 GLY 82 H -0.03 0.28 -0.26 -0.55 8.43 7.88 1x9vA7 GLY 82 HA2 -0.02 0.06 0.36 -0.51 4.01 3.89 1x9vA7 GLY 82 HA3 -0.02 0.10 0.31 -0.51 4.01 3.90 1x9vA7 ILE 83 H -0.01 0.09 0.14 -0.55 8.25 7.93 1x9vA7 ILE 83 HA -0.00 0.19 0.51 -0.75 4.18 4.12 1x9vA7 ILE 83 HB -0.00 0.12 0.15 -0.04 1.89 2.12 1x9vA7 ILE 83 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 1x9vA7 ILE 83 HG13 0.00 -0.19 -0.07 -0.04 1.21 0.91 1x9vA7 ILE 83 HG23 -0.00 -0.06 0.08 -0.04 0.93 0.90 1x9vA7 ILE 83 HD13 0.00 0.04 0.03 -0.04 0.88 0.91 1x9vA7 ILE 84 H -0.01 0.01 -0.03 -0.55 8.25 7.68 1x9vA7 ILE 84 HA -0.00 0.01 0.26 -0.75 4.18 3.70 1x9vA7 ILE 84 HB -0.00 0.32 -0.30 -0.04 1.89 1.86 1x9vA7 ILE 84 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 1x9vA7 ILE 84 HG13 -0.01 -0.15 -0.23 -0.04 1.21 0.78 1x9vA7 ILE 84 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 1x9vA7 ILE 84 HD13 -0.00 0.06 -0.19 -0.04 0.88 0.71 1x9vA7 GLN 85 H -0.00 -0.01 -0.11 -0.55 8.47 7.80 1x9vA7 GLN 85 HA -0.00 -0.08 0.32 -0.75 4.36 3.85 1x9vA7 GLN 85 HB2 -0.00 0.12 -0.39 -0.04 2.15 1.83 1x9vA7 GLN 85 HB3 -0.00 0.02 0.18 -0.04 2.02 2.18 1x9vA7 GLN 85 HG2 -0.00 0.05 0.01 -0.04 2.40 2.41 1x9vA7 GLN 85 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.38 1x9vA7 GLN 85 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 1x9vA7 GLN 85 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1x9vA7 GLN 86 H 0.00 -0.02 -0.16 -0.55 8.47 7.74 1x9vA7 GLN 86 HA 0.00 0.29 0.78 -0.75 4.36 4.68 1x9vA7 GLN 86 HB2 0.00 0.46 0.01 -0.04 2.15 2.58 1x9vA7 GLN 86 HB3 0.00 -0.18 0.01 -0.04 2.02 1.81 1x9vA7 GLN 86 HG2 0.00 -0.17 0.16 -0.04 2.40 2.35 1x9vA7 GLN 86 HG3 0.00 0.08 0.11 -0.04 2.39 2.54 1x9vA7 GLN 86 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1x9vA7 GLN 86 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1x9vA7 ARG 87 H 0.00 0.02 -0.18 -0.55 8.46 7.75 1x9vA7 ARG 87 HA 0.00 0.02 0.28 -0.75 4.34 3.89 1x9vA7 ARG 87 HB2 0.00 0.11 -0.33 -0.04 1.90 1.64 1x9vA7 ARG 87 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1x9vA7 ARG 87 HG2 0.00 -0.07 -0.10 -0.04 1.67 1.45 1x9vA7 ARG 87 HG3 0.00 0.07 -0.11 -0.04 1.67 1.58 1x9vA7 ARG 87 HD2 0.00 0.02 -0.01 -0.04 3.22 3.18 1x9vA7 ARG 87 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1x9vA7 ARG 88 H 0.00 -0.03 -0.17 -0.55 8.46 7.71 1x9vA7 ARG 88 HA 0.01 -0.03 0.23 -0.75 4.34 3.79 1x9vA7 ARG 88 HB2 0.00 -0.14 -0.52 -0.04 1.90 1.20 1x9vA7 ARG 88 HB3 0.00 0.18 0.09 -0.04 1.80 2.03 1x9vA7 ARG 88 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1x9vA7 ARG 88 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 1x9vA7 ARG 88 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1x9vA7 ARG 88 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1x9vA7 THR 89 H 0.00 0.06 -0.62 -0.55 8.28 7.17 1x9vA7 THR 89 HA 0.00 -0.06 0.32 -0.75 4.39 3.90 1x9vA7 THR 89 HB 0.00 0.28 0.01 -0.04 4.32 4.57 1x9vA7 THR 89 HG23 0.00 -0.03 0.05 -0.04 1.22 1.21 1x9vA7 ARG 90 H 0.00 0.19 -0.01 -0.55 8.46 8.09 1x9vA7 ARG 90 HA 0.00 -0.09 0.32 -0.75 4.34 3.82 1x9vA7 ARG 90 HB2 0.00 0.12 -0.54 -0.04 1.90 1.44 1x9vA7 ARG 90 HB3 0.00 -0.18 0.20 -0.04 1.80 1.78 1x9vA7 ARG 90 HG2 0.00 -0.06 0.07 -0.04 1.67 1.63 1x9vA7 ARG 90 HG3 0.00 0.02 0.03 -0.04 1.67 1.67 1x9vA7 ARG 90 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1x9vA7 ARG 90 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 1x9vA7 ASN 91 H 0.00 -0.03 0.17 -0.55 8.53 8.13 1x9vA7 ASN 91 HA 0.00 0.03 0.40 -0.75 4.76 4.44 1x9vA7 ASN 91 HB2 0.00 0.02 0.21 -0.04 2.88 3.07 1x9vA7 ASN 91 HB3 0.00 -0.19 0.07 -0.04 2.79 2.63 1x9vA7 ASN 91 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 1x9vA7 ASN 91 HD22 0.00 0.02 0.04 -0.04 7.74 7.75 1x9vA7 GLY 92 H 0.00 0.07 0.16 -0.55 8.43 8.12 1x9vA7 GLY 92 HA2 0.00 0.30 0.66 -0.51 4.01 4.46 1x9vA7 GLY 92 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 1x9vA7 ALA 93 H 0.00 -0.06 -0.49 -0.55 8.40 7.31 1x9vA7 ALA 93 HA -0.00 0.18 0.61 -0.75 4.34 4.37 1x9vA7 ALA 93 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1x9vA7 SER 94 H -0.00 0.04 0.00 -0.55 8.46 7.96 1x9vA7 SER 94 HA -0.00 -0.00 0.26 -0.75 4.49 4.00 1x9vA7 SER 94 HB2 0.00 0.06 -0.16 -0.04 3.95 3.81 1x9vA7 SER 94 HB3 -0.00 0.23 -0.28 -0.04 3.93 3.84 1x9vA7 LYS 95 H -0.00 -0.03 -0.56 -0.55 8.42 7.28 1x9vA7 LYS 95 HA -0.00 0.20 0.85 -0.75 4.32 4.61 1x9vA7 LYS 95 HB2 -0.00 0.20 -0.08 -0.04 1.87 1.95 1x9vA7 LYS 95 HB3 -0.00 -0.09 0.13 -0.04 1.79 1.79 1x9vA7 LYS 95 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.37 1x9vA7 LYS 95 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.37 1x9vA7 LYS 95 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1x9vA7 LYS 95 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1x9vA7 LYS 95 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1x9vA7 LYS 95 HE3 -0.00 0.15 -0.03 -0.04 2.99 3.07 1x9vA7 SER 96 H -0.00 0.25 -0.15 -0.55 8.46 8.01 1x9vA7 SER 96 HA -0.00 0.04 0.15 -0.75 4.49 3.93 1x9vA7 SER 96 HB2 -0.00 -0.02 -0.21 -0.04 3.95 3.68 1x9vA7 SER 96 HB3 -0.00 0.23 -0.07 -0.04 3.93 4.05