============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 0.646 11.903 -10.374 -99.200 -91.000 TYR 5 0.840 6.693 7.248 -5.281 -99.200 -91.000 HIS 13 0.900 11.066 1.894 -1.549 -99.200 -91.000 TRP 20 1.040 7.189 2.357 -0.409 -99.200 -91.000 TRP6 20 1.020 8.023 3.830 -2.107 -99.200 -91.000 HIS 24 0.900 -9.842 0.097 -5.833 -99.200 -91.000 TYR 25 0.840 -3.635 6.179 -10.704 -99.200 -91.000 TYR 28 0.840 -3.026 3.121 0.163 -99.200 -91.000 PHE 33 1.000 -1.224 -0.740 9.019 -99.200 -91.000 HIS 37 0.900 -2.546 -5.516 8.473 -99.200 -91.000 PHE 56 1.000 -8.080 -1.011 1.235 -99.200 -91.000 HIS 61 0.900 -8.077 -4.635 4.638 -99.200 -91.000 PHE 72 1.000 -1.148 3.496 7.778 -99.200 -91.000 HIS 78 0.900 4.819 7.950 -14.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nx7A9 ALA 3 HA -0.11 -0.08 0.15 -0.75 4.34 3.55 1nx7A9 ALA 3 HB3 -0.08 -0.03 0.03 -0.04 1.41 1.29 1nx7A9 VAL 4 H -0.22 0.02 0.05 -0.55 8.24 7.54 1nx7A9 VAL 4 HA -0.30 0.09 0.41 -0.75 4.13 3.57 1nx7A9 VAL 4 HB -0.35 0.03 0.01 -0.04 2.12 1.77 1nx7A9 VAL 4 HG13 -0.78 -0.01 -0.05 -0.04 0.97 0.09 1nx7A9 VAL 4 HG23 -0.60 -0.04 -0.28 -0.04 0.95 -0.00 1nx7A9 LYS 5 H -0.44 0.16 0.18 -0.55 8.42 7.77 1nx7A9 LYS 5 HA -0.33 0.14 0.80 -0.75 4.32 4.17 1nx7A9 LYS 5 HB3 -0.86 -0.04 0.07 -0.04 1.79 0.91 1nx7A9 LYS 5 HG3 -0.26 0.16 0.03 -0.04 1.46 1.34 1nx7A9 LYS 5 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.56 1nx7A9 LYS 5 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1nx7A9 LYS 5 HB2 -0.97 0.01 0.29 -0.04 1.87 1.16 1nx7A9 LYS 5 HG2 -0.19 -0.00 0.00 -0.04 1.46 1.23 1nx7A9 LYS 5 HD2 -0.16 0.07 0.07 -0.04 1.69 1.63 1nx7A9 LYS 5 HE2 -0.09 0.11 0.05 -0.04 2.99 3.02 1nx7A9 TYR 6 H -0.14 0.23 -0.07 -0.55 8.29 7.77 1nx7A9 TYR 6 HA -0.15 0.15 0.54 -0.75 4.56 4.34 1nx7A9 TYR 6 HB3 -0.18 -0.07 -0.01 -0.04 2.98 2.68 1nx7A9 TYR 6 HD2 -0.08 0.11 -0.17 -0.04 7.15 6.97 1nx7A9 TYR 6 HE2 0.04 0.01 -0.06 -0.04 6.85 6.81 1nx7A9 TYR 6 HB2 -0.12 -0.01 0.15 -0.04 3.06 3.04 1nx7A9 TYR 7 H 0.13 0.57 0.39 -0.55 8.29 8.82 1nx7A9 TYR 7 HA 0.15 0.12 0.81 -0.75 4.56 4.88 1nx7A9 TYR 7 HB3 0.13 -0.02 -0.10 -0.04 2.98 2.95 1nx7A9 TYR 7 HD2 -0.10 -0.05 -0.13 -0.04 7.15 6.83 1nx7A9 TYR 7 HE2 -0.30 0.01 -0.14 -0.04 6.85 6.38 1nx7A9 TYR 7 HB2 -0.00 -0.07 -0.02 -0.04 3.06 2.93 1nx7A9 THR 8 H 0.20 0.18 0.18 -0.55 8.28 8.30 1nx7A9 THR 8 HA 0.09 0.12 0.85 -0.75 4.39 4.69 1nx7A9 THR 8 HB 0.01 0.07 0.14 -0.04 4.32 4.50 1nx7A9 THR 8 HG23 -0.05 0.03 0.10 -0.04 1.22 1.25 1nx7A9 LEU 9 H 0.03 0.20 0.14 -0.55 8.37 8.20 1nx7A9 LEU 9 HA 0.05 0.07 0.34 -0.75 4.35 4.05 1nx7A9 LEU 9 HB3 0.02 0.14 0.02 -0.04 1.64 1.78 1nx7A9 LEU 9 HG 0.02 -0.05 0.11 -0.04 1.64 1.67 1nx7A9 LEU 9 HD13 0.02 0.04 0.07 -0.04 0.93 1.01 1nx7A9 LEU 9 HD23 0.03 0.02 0.05 -0.04 0.89 0.95 1nx7A9 LEU 9 HB2 0.02 -0.02 0.13 -0.04 1.64 1.74 1nx7A9 GLU 10 H 0.02 -0.01 -0.37 -0.55 8.60 7.70 1nx7A9 GLU 10 HA 0.00 0.13 0.37 -0.75 4.29 4.04 1nx7A9 GLU 10 HB3 -0.00 -0.15 0.05 -0.04 1.99 1.85 1nx7A9 GLU 10 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 1nx7A9 GLU 10 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1nx7A9 GLU 10 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1nx7A9 GLU 11 H 0.04 0.08 -0.14 -0.55 8.60 8.03 1nx7A9 GLU 11 HA -0.03 0.08 0.35 -0.75 4.29 3.93 1nx7A9 GLU 11 HB3 -0.14 0.07 -0.09 -0.04 1.99 1.79 1nx7A9 GLU 11 HG3 -0.01 0.08 0.03 -0.04 2.34 2.39 1nx7A9 GLU 11 HB2 0.09 -0.12 0.16 -0.04 2.09 2.18 1nx7A9 GLU 11 HG2 0.20 0.04 0.05 -0.04 2.34 2.59 1nx7A9 ILE 12 H 0.09 0.29 -0.32 -0.55 8.25 7.76 1nx7A9 ILE 12 HA 0.29 0.05 0.44 -0.75 4.18 4.21 1nx7A9 ILE 12 HB 0.11 0.08 -0.03 -0.04 1.89 2.01 1nx7A9 ILE 12 HG13 0.39 0.01 -0.17 -0.04 1.21 1.40 1nx7A9 ILE 12 HG23 0.15 0.00 -0.36 -0.04 0.93 0.69 1nx7A9 ILE 12 HD13 0.16 -0.02 -0.34 -0.04 0.88 0.64 1nx7A9 ILE 12 HG12 0.16 -0.07 -0.29 -0.04 1.49 1.25 1nx7A9 GLN 13 H 0.02 0.41 -0.28 -0.55 8.47 8.07 1nx7A9 GLN 13 HA 0.01 0.14 0.24 -0.75 4.36 3.99 1nx7A9 GLN 13 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.08 1nx7A9 GLN 13 HG3 -0.01 0.10 0.16 -0.04 2.39 2.60 1nx7A9 GLN 13 HE21 0.01 0.68 0.22 -0.04 6.97 7.84 1nx7A9 GLN 13 HE22 0.01 -0.16 0.07 -0.04 7.69 7.56 1nx7A9 GLN 13 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1nx7A9 GLN 13 HG2 -0.02 -0.07 -0.01 -0.04 2.40 2.26 1nx7A9 LYS 14 H -0.05 0.26 -0.31 -0.55 8.42 7.77 1nx7A9 LYS 14 HA -0.12 0.01 0.43 -0.75 4.32 3.89 1nx7A9 LYS 14 HB3 -0.15 -0.06 0.02 -0.04 1.79 1.56 1nx7A9 LYS 14 HG3 -0.05 0.05 0.03 -0.04 1.46 1.44 1nx7A9 LYS 14 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1nx7A9 LYS 14 HE3 -0.02 0.04 -0.17 -0.04 2.99 2.79 1nx7A9 LYS 14 HB2 -0.06 0.28 0.02 -0.04 1.87 2.06 1nx7A9 LYS 14 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.32 1nx7A9 LYS 14 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.58 1nx7A9 LYS 14 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1nx7A9 HIS 15 H -0.10 0.60 -0.62 -0.55 8.41 7.75 1nx7A9 HIS 15 HA -0.39 0.08 0.82 -0.75 4.63 4.39 1nx7A9 HIS 15 HB3 -1.27 -0.17 -0.05 -0.04 3.20 1.66 1nx7A9 HIS 15 HD2 -0.77 0.09 -0.17 -0.04 6.97 6.07 1nx7A9 HIS 15 HE1 -0.32 -0.01 -0.06 -0.04 7.75 7.32 1nx7A9 HIS 15 HB2 -0.88 0.07 0.16 -0.04 3.26 2.57 1nx7A9 ASN 16 H -0.18 0.20 -0.01 -0.55 8.53 8.00 1nx7A9 ASN 16 HA -0.01 0.01 0.56 -0.75 4.76 4.56 1nx7A9 ASN 16 HB3 -0.04 0.04 -0.48 -0.04 2.79 2.27 1nx7A9 ASN 16 HD21 -0.04 0.02 0.03 -0.04 7.03 6.99 1nx7A9 ASN 16 HD22 -0.07 -0.12 -0.02 -0.04 7.74 7.50 1nx7A9 ASN 16 HB2 -0.03 0.14 -0.02 -0.04 2.88 2.93 1nx7A9 ASN 17 H -0.09 0.67 0.20 -0.55 8.53 8.76 1nx7A9 ASN 17 HA -0.04 0.25 0.77 -0.75 4.76 4.99 1nx7A9 ASN 17 HB3 -0.05 -0.05 0.15 -0.04 2.79 2.80 1nx7A9 ASN 17 HD21 -0.05 0.41 -0.13 -0.04 7.03 7.22 1nx7A9 ASN 17 HD22 -0.06 0.02 -0.15 -0.04 7.74 7.51 1nx7A9 ASN 17 HB2 -0.08 -0.13 0.01 -0.04 2.88 2.64 1nx7A9 SER 18 H -0.03 0.19 0.11 -0.55 8.46 8.18 1nx7A9 SER 18 HA -0.01 0.08 0.37 -0.75 4.49 4.17 1nx7A9 SER 18 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.96 1nx7A9 SER 18 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1nx7A9 LYS 19 H -0.05 0.03 -0.25 -0.55 8.42 7.59 1nx7A9 LYS 19 HA -0.04 0.04 0.38 -0.75 4.32 3.95 1nx7A9 LYS 19 HB3 -0.08 -0.06 0.07 -0.04 1.79 1.67 1nx7A9 LYS 19 HG3 -0.21 0.05 -0.29 -0.04 1.46 0.96 1nx7A9 LYS 19 HD3 -0.14 -0.05 0.01 -0.04 1.68 1.46 1nx7A9 LYS 19 HE3 -0.43 -0.00 0.06 -0.04 2.99 2.58 1nx7A9 LYS 19 HB2 -0.09 0.02 0.04 -0.04 1.87 1.80 1nx7A9 LYS 19 HG2 -0.15 -0.10 -0.03 -0.04 1.46 1.13 1nx7A9 LYS 19 HD2 -0.17 -0.01 -0.01 -0.04 1.69 1.46 1nx7A9 LYS 19 HE2 -0.35 -0.04 0.14 -0.04 2.99 2.70 1nx7A9 SER 20 H -0.08 0.29 -0.57 -0.55 8.46 7.56 1nx7A9 SER 20 HA 0.03 -0.00 0.34 -0.75 4.49 4.10 1nx7A9 SER 20 HB3 -0.33 -0.04 -0.05 -0.04 3.93 3.47 1nx7A9 SER 20 HB2 -0.03 0.21 0.11 -0.04 3.95 4.20 1nx7A9 THR 21 H 0.12 0.09 0.04 -0.55 8.28 7.98 1nx7A9 THR 21 HA 0.05 0.20 0.62 -0.75 4.39 4.50 1nx7A9 THR 21 HB 0.07 -0.08 -0.09 -0.04 4.32 4.19 1nx7A9 THR 21 HG23 0.07 -0.02 -0.33 -0.04 1.22 0.90 1nx7A9 TRP 22 H 0.20 0.87 0.29 -0.55 7.97 8.78 1nx7A9 TRP 22 HA 0.02 0.18 0.94 -0.75 4.62 5.01 1nx7A9 TRP 22 HB3 -0.03 -0.08 0.01 -0.04 3.23 3.09 1nx7A9 TRP 22 HD1 0.02 -0.01 -0.47 -0.04 7.22 6.73 1nx7A9 TRP 22 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.06 1nx7A9 TRP 22 HE3 -0.35 -0.09 -0.23 -0.04 7.59 6.88 1nx7A9 TRP 22 HZ2 -0.31 0.02 -0.06 -0.04 7.44 7.05 1nx7A9 TRP 22 HZ3 -1.28 -0.10 -0.21 -0.04 7.13 5.50 1nx7A9 TRP 22 HH2 -0.60 0.00 -0.08 -0.04 7.19 6.47 1nx7A9 TRP 22 HB2 0.01 0.24 0.21 -0.04 3.23 3.65 1nx7A9 LEU 23 H 0.18 0.42 0.38 -0.55 8.37 8.80 1nx7A9 LEU 23 HA 0.12 0.14 0.46 -0.75 4.35 4.32 1nx7A9 LEU 23 HB3 0.07 0.23 0.02 -0.04 1.64 1.91 1nx7A9 LEU 23 HG 0.07 -0.04 -0.23 -0.04 1.64 1.41 1nx7A9 LEU 23 HD13 -0.06 -0.05 -0.19 -0.04 0.93 0.59 1nx7A9 LEU 23 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 1nx7A9 LEU 23 HB2 0.03 -0.08 0.19 -0.04 1.64 1.73 1nx7A9 ILE 24 H 0.05 0.50 0.42 -0.55 8.25 8.66 1nx7A9 ILE 24 HA 0.16 0.43 1.15 -0.75 4.18 5.16 1nx7A9 ILE 24 HB 0.05 -0.15 0.07 -0.04 1.89 1.82 1nx7A9 ILE 24 HG13 0.09 0.01 -0.46 -0.04 1.21 0.81 1nx7A9 ILE 24 HG23 0.09 -0.02 -0.44 -0.04 0.93 0.53 1nx7A9 ILE 24 HD13 0.06 0.01 -0.22 -0.04 0.88 0.68 1nx7A9 ILE 24 HG12 0.09 0.10 -0.45 -0.04 1.49 1.20 1nx7A9 LEU 25 H 0.19 0.85 0.08 -0.55 8.37 8.95 1nx7A9 LEU 25 HA -0.17 -0.03 0.81 -0.75 4.35 4.22 1nx7A9 LEU 25 HB3 -0.88 0.07 0.01 -0.04 1.64 0.80 1nx7A9 LEU 25 HG -0.48 0.02 -0.37 -0.04 1.64 0.77 1nx7A9 LEU 25 HD13 -0.44 -0.03 -0.46 -0.04 0.93 -0.04 1nx7A9 LEU 25 HD23 -1.88 0.03 -0.09 -0.04 0.89 -1.09 1nx7A9 LEU 25 HB2 -1.50 0.08 0.06 -0.04 1.64 0.24 1nx7A9 HIS 26 H -0.02 0.08 0.05 -0.55 8.41 7.98 1nx7A9 HIS 26 HA 0.12 0.02 0.36 -0.75 4.63 4.38 1nx7A9 HIS 26 HB3 0.10 0.05 0.21 -0.04 3.20 3.52 1nx7A9 HIS 26 HD2 0.08 0.01 0.02 -0.04 6.97 7.03 1nx7A9 HIS 26 HE1 0.07 0.05 -0.03 -0.04 7.75 7.80 1nx7A9 HIS 26 HB2 0.13 0.15 -0.10 -0.04 3.26 3.40 1nx7A9 TYR 27 H 0.21 0.06 -0.05 -0.55 8.29 7.95 1nx7A9 TYR 27 HA 0.09 -0.02 0.34 -0.75 4.56 4.22 1nx7A9 TYR 27 HB3 0.09 0.22 0.15 -0.04 2.98 3.39 1nx7A9 TYR 27 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.11 1nx7A9 TYR 27 HE2 0.13 0.01 -0.09 -0.04 6.85 6.86 1nx7A9 TYR 27 HB2 0.11 -0.03 -0.28 -0.04 3.06 2.82 1nx7A9 LYS 28 H 0.28 0.33 -1.08 -0.55 8.42 7.39 1nx7A9 LYS 28 HA 0.06 0.08 0.68 -0.75 4.32 4.39 1nx7A9 LYS 28 HB3 -0.25 0.06 0.09 -0.04 1.79 1.65 1nx7A9 LYS 28 HG3 0.13 0.16 0.10 -0.04 1.46 1.80 1nx7A9 LYS 28 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.53 1nx7A9 LYS 28 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 1nx7A9 LYS 28 HB2 0.25 0.12 0.05 -0.04 1.87 2.25 1nx7A9 LYS 28 HG2 0.12 -0.10 -0.04 -0.04 1.46 1.40 1nx7A9 LYS 28 HD2 -0.10 0.03 0.02 -0.04 1.69 1.59 1nx7A9 LYS 28 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1nx7A9 VAL 29 H -0.18 0.73 0.42 -0.55 8.24 8.66 1nx7A9 VAL 29 HA 0.08 0.17 0.78 -0.75 4.13 4.41 1nx7A9 VAL 29 HB -0.14 -0.08 -0.01 -0.04 2.12 1.84 1nx7A9 VAL 29 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.60 1nx7A9 VAL 29 HG23 0.08 -0.02 -0.29 -0.04 0.95 0.68 1nx7A9 TYR 30 H 0.19 0.75 0.43 -0.55 8.29 9.11 1nx7A9 TYR 30 HA -0.11 0.36 0.80 -0.75 4.56 4.86 1nx7A9 TYR 30 HB3 -0.04 0.04 -0.04 -0.04 2.98 2.90 1nx7A9 TYR 30 HD2 -0.10 0.07 -0.08 -0.04 7.15 6.99 1nx7A9 TYR 30 HE2 -0.13 0.01 -0.22 -0.04 6.85 6.48 1nx7A9 TYR 30 HB2 -0.09 -0.05 0.08 -0.04 3.06 2.95 1nx7A9 ASP 31 H -0.07 0.81 0.33 -0.55 8.40 8.93 1nx7A9 ASP 31 HA -0.10 0.05 0.41 -0.75 4.63 4.23 1nx7A9 ASP 31 HB3 -0.28 0.06 0.16 -0.04 2.70 2.60 1nx7A9 ASP 31 HB2 -0.08 -0.02 0.15 -0.04 2.71 2.72 1nx7A9 LEU 32 H 0.14 0.46 0.26 -0.55 8.37 8.67 1nx7A9 LEU 32 HA -0.05 0.04 -0.24 -0.75 4.35 3.34 1nx7A9 LEU 32 HB3 0.14 -0.08 0.02 -0.04 1.64 1.68 1nx7A9 LEU 32 HG 0.09 0.15 -0.13 -0.04 1.64 1.71 1nx7A9 LEU 32 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.83 1nx7A9 LEU 32 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 1nx7A9 LEU 32 HB2 0.09 0.09 -0.05 -0.04 1.64 1.72 1nx7A9 THR 33 H 0.19 0.43 -0.33 -0.55 8.28 8.02 1nx7A9 THR 33 HA 0.07 0.03 0.49 -0.75 4.39 4.22 1nx7A9 THR 33 HB 0.14 0.07 0.09 -0.04 4.32 4.57 1nx7A9 THR 33 HG23 0.06 0.07 -0.04 -0.04 1.22 1.27 1nx7A9 LYS 34 H 0.02 0.43 -0.10 -0.55 8.42 8.22 1nx7A9 LYS 34 HA 0.02 0.10 0.51 -0.75 4.32 4.19 1nx7A9 LYS 34 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 1nx7A9 LYS 34 HG3 -0.20 -0.05 -0.17 -0.04 1.46 1.00 1nx7A9 LYS 34 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.62 1nx7A9 LYS 34 HE3 -0.69 -0.04 -0.25 -0.04 2.99 1.96 1nx7A9 LYS 34 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1nx7A9 LYS 34 HG2 -0.04 0.10 0.06 -0.04 1.46 1.53 1nx7A9 LYS 34 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1nx7A9 LYS 34 HE2 0.11 0.03 -0.11 -0.04 2.99 2.98 1nx7A9 PHE 35 H 0.02 0.48 -0.39 -0.55 8.34 7.89 1nx7A9 PHE 35 HA -0.19 0.13 0.70 -0.75 4.62 4.50 1nx7A9 PHE 35 HB3 -0.32 0.04 0.02 -0.04 3.06 2.75 1nx7A9 PHE 35 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.04 1nx7A9 PHE 35 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 1nx7A9 PHE 35 HZ 0.42 -0.01 -0.06 -0.04 7.32 7.63 1nx7A9 PHE 35 HB2 -0.92 0.03 -0.12 -0.04 3.15 2.09 1nx7A9 LEU 36 H -0.01 0.51 0.03 -0.55 8.37 8.35 1nx7A9 LEU 36 HA -0.09 0.03 0.28 -0.75 4.35 3.81 1nx7A9 LEU 36 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.48 1nx7A9 LEU 36 HG 0.01 0.22 0.12 -0.04 1.64 1.96 1nx7A9 LEU 36 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1nx7A9 LEU 36 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1nx7A9 LEU 36 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1nx7A9 GLU 37 H -0.05 0.15 -0.27 -0.55 8.60 7.89 1nx7A9 GLU 37 HA -0.04 0.02 0.39 -0.75 4.29 3.90 1nx7A9 GLU 37 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.94 1nx7A9 GLU 37 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1nx7A9 GLU 37 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.05 1nx7A9 GLU 37 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1nx7A9 GLU 38 H -0.10 0.11 -0.30 -0.55 8.60 7.75 1nx7A9 GLU 38 HA 0.00 0.02 0.34 -0.75 4.29 3.90 1nx7A9 GLU 38 HB3 0.22 -0.04 -0.01 -0.04 1.99 2.11 1nx7A9 GLU 38 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1nx7A9 GLU 38 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 1nx7A9 GLU 38 HG2 0.08 -0.03 0.01 -0.04 2.34 2.36 1nx7A9 HIS 39 H -0.59 0.57 -0.17 -0.55 8.41 7.67 1nx7A9 HIS 39 HA -0.58 0.00 0.23 -0.75 4.63 3.52 1nx7A9 HIS 39 HB3 -0.44 0.16 -0.09 -0.04 3.20 2.79 1nx7A9 HIS 39 HD2 0.34 0.04 -0.02 -0.04 6.97 7.28 1nx7A9 HIS 39 HE1 0.12 0.01 -0.11 -0.04 7.75 7.73 1nx7A9 HIS 39 HB2 -1.60 0.01 -0.07 -0.04 3.26 1.56 1nx7A9 PRO 40 HA -0.10 0.13 0.45 -0.51 4.44 4.41 1nx7A9 PRO 40 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1nx7A9 PRO 40 HG3 0.07 0.02 0.07 -0.04 2.03 2.15 1nx7A9 PRO 40 HD3 0.10 0.22 0.19 -0.04 3.65 4.12 1nx7A9 PRO 40 HB2 -0.11 0.02 0.00 -0.04 2.28 2.15 1nx7A9 PRO 40 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.97 1nx7A9 PRO 40 HD2 0.24 0.03 0.20 -0.04 3.68 4.11 1nx7A9 GLY 41 H -1.27 0.07 -0.33 -0.55 8.43 6.35 1nx7A9 GLY 41 HA2 -0.18 0.11 0.56 -0.51 4.01 3.99 1nx7A9 GLY 41 HA3 -0.37 -0.04 0.26 -0.51 4.01 3.35 1nx7A9 GLY 42 H -0.17 0.55 -0.56 -0.55 8.43 7.71 1nx7A9 GLY 42 HA2 -0.03 0.24 0.30 -0.51 4.01 4.00 1nx7A9 GLY 42 HA3 -0.00 -0.09 0.32 -0.51 4.01 3.73 1nx7A9 GLU 43 H 0.00 0.09 0.15 -0.55 8.60 8.30 1nx7A9 GLU 43 HA -0.00 0.15 0.56 -0.75 4.29 4.24 1nx7A9 GLU 43 HB3 -0.02 0.11 -0.11 -0.04 1.99 1.92 1nx7A9 GLU 43 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 1nx7A9 GLU 43 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 1nx7A9 GLU 43 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 1nx7A9 GLU 44 H 0.02 0.11 0.05 -0.55 8.60 8.24 1nx7A9 GLU 44 HA 0.01 0.07 0.26 -0.75 4.29 3.88 1nx7A9 GLU 44 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1nx7A9 GLU 44 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 1nx7A9 GLU 44 HB2 0.01 0.01 0.14 -0.04 2.09 2.22 1nx7A9 GLU 44 HG2 0.01 0.04 0.00 -0.04 2.34 2.36 1nx7A9 VAL 45 H 0.06 0.24 -0.21 -0.55 8.24 7.78 1nx7A9 VAL 45 HA 0.05 0.05 0.23 -0.75 4.13 3.71 1nx7A9 VAL 45 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 1nx7A9 VAL 45 HG13 0.08 0.04 0.02 -0.04 0.97 1.07 1nx7A9 VAL 45 HG23 0.20 0.03 -0.16 -0.04 0.95 0.98 1nx7A9 LEU 46 H 0.05 0.36 -0.37 -0.55 8.37 7.86 1nx7A9 LEU 46 HA 0.02 0.01 0.31 -0.75 4.35 3.93 1nx7A9 LEU 46 HB3 -0.00 -0.06 -0.06 -0.04 1.64 1.48 1nx7A9 LEU 46 HG -0.03 0.14 -0.01 -0.04 1.64 1.69 1nx7A9 LEU 46 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.44 1nx7A9 LEU 46 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.48 1nx7A9 LEU 46 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1nx7A9 ARG 47 H 0.02 0.64 -0.08 -0.55 8.46 8.49 1nx7A9 ARG 47 HA 0.02 0.00 0.29 -0.75 4.34 3.89 1nx7A9 ARG 47 HB3 0.01 0.16 0.02 -0.04 1.80 1.95 1nx7A9 ARG 47 HG3 -0.00 -0.08 -0.13 -0.04 1.67 1.41 1nx7A9 ARG 47 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1nx7A9 ARG 47 HB2 0.01 -0.02 -0.10 -0.04 1.90 1.75 1nx7A9 ARG 47 HG2 -0.00 0.10 -0.08 -0.04 1.67 1.65 1nx7A9 ARG 47 HD2 -0.00 0.07 -0.11 -0.04 3.22 3.14 1nx7A9 GLU 48 H 0.02 0.58 -0.12 -0.55 8.60 8.53 1nx7A9 GLU 48 HA 0.01 0.04 0.49 -0.75 4.29 4.08 1nx7A9 GLU 48 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1nx7A9 GLU 48 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1nx7A9 GLU 48 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 1nx7A9 GLU 48 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1nx7A9 GLN 49 H 0.03 0.44 -0.19 -0.55 8.47 8.20 1nx7A9 GLN 49 HA 0.02 0.01 0.48 -0.75 4.36 4.12 1nx7A9 GLN 49 HB3 0.02 -0.14 -0.02 -0.04 2.02 1.84 1nx7A9 GLN 49 HG3 0.03 -0.11 0.00 -0.04 2.39 2.27 1nx7A9 GLN 49 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 1nx7A9 GLN 49 HE22 0.03 -0.08 0.03 -0.04 7.69 7.62 1nx7A9 GLN 49 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 1nx7A9 GLN 49 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 1nx7A9 ALA 50 H 0.03 0.23 -0.38 -0.55 8.40 7.73 1nx7A9 ALA 50 HA 0.07 0.01 0.40 -0.75 4.34 4.06 1nx7A9 ALA 50 HB3 0.02 -0.03 0.16 -0.04 1.41 1.52 1nx7A9 GLY 51 H 0.10 0.63 0.47 -0.55 8.43 9.08 1nx7A9 GLY 51 HA2 0.06 0.11 0.01 -0.51 4.01 3.68 1nx7A9 GLY 51 HA3 0.01 0.11 0.61 -0.51 4.01 4.24 1nx7A9 GLY 52 H 0.06 0.31 0.19 -0.55 8.43 8.44 1nx7A9 GLY 52 HA2 0.04 -0.03 0.33 -0.51 4.01 3.85 1nx7A9 GLY 52 HA3 0.03 0.14 0.37 -0.51 4.01 4.04 1nx7A9 ASP 53 H 0.03 0.19 0.18 -0.55 8.40 8.25 1nx7A9 ASP 53 HA 0.02 -0.08 0.95 -0.75 4.63 4.77 1nx7A9 ASP 53 HB3 0.03 -0.00 0.18 -0.04 2.70 2.87 1nx7A9 ASP 53 HB2 0.01 -0.07 0.17 -0.04 2.71 2.77 1nx7A9 ALA 54 H -0.02 0.32 0.34 -0.55 8.40 8.50 1nx7A9 ALA 54 HA 0.00 0.14 0.76 -0.75 4.34 4.49 1nx7A9 ALA 54 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 1nx7A9 THR 55 H -0.04 0.21 -0.06 -0.55 8.28 7.84 1nx7A9 THR 55 HA -0.06 0.05 0.59 -0.75 4.39 4.22 1nx7A9 THR 55 HB -0.12 0.04 0.13 -0.04 4.32 4.32 1nx7A9 THR 55 HG23 -0.58 0.05 -0.01 -0.04 1.22 0.63 1nx7A9 GLU 56 H -0.02 0.13 -0.17 -0.55 8.60 7.99 1nx7A9 GLU 56 HA 0.01 0.09 0.41 -0.75 4.29 4.04 1nx7A9 GLU 56 HB3 0.02 -0.05 0.10 -0.04 1.99 2.01 1nx7A9 GLU 56 HG3 0.02 0.04 -0.01 -0.04 2.34 2.36 1nx7A9 GLU 56 HB2 0.01 0.06 0.11 -0.04 2.09 2.22 1nx7A9 GLU 56 HG2 0.03 0.01 -0.23 -0.04 2.34 2.11 1nx7A9 ASN 57 H 0.04 0.09 -0.18 -0.55 8.53 7.93 1nx7A9 ASN 57 HA 0.09 0.03 0.16 -0.75 4.76 4.28 1nx7A9 ASN 57 HB3 0.10 0.05 -0.03 -0.04 2.79 2.88 1nx7A9 ASN 57 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 1nx7A9 ASN 57 HD22 0.05 0.04 -0.03 -0.04 7.74 7.76 1nx7A9 ASN 57 HB2 0.05 -0.00 0.13 -0.04 2.88 3.01 1nx7A9 PHE 58 H 0.12 0.67 -0.09 -0.55 8.34 8.49 1nx7A9 PHE 58 HA -0.25 -0.01 0.42 -0.75 4.62 4.03 1nx7A9 PHE 58 HB3 -0.12 0.09 0.19 -0.04 3.06 3.18 1nx7A9 PHE 58 HD2 -0.46 -0.03 -0.03 -0.04 7.28 6.72 1nx7A9 PHE 58 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.18 1nx7A9 PHE 58 HZ -0.06 0.03 -0.02 -0.04 7.32 7.23 1nx7A9 PHE 58 HB2 -0.24 -0.01 0.08 -0.04 3.15 2.95 1nx7A9 GLU 59 H 0.15 0.66 -0.10 -0.55 8.60 8.76 1nx7A9 GLU 59 HA -0.07 0.04 0.41 -0.75 4.29 3.92 1nx7A9 GLU 59 HB3 0.07 -0.02 0.03 -0.04 1.99 2.03 1nx7A9 GLU 59 HG3 0.11 -0.09 -0.03 -0.04 2.34 2.29 1nx7A9 GLU 59 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1nx7A9 GLU 59 HG2 0.25 0.08 0.07 -0.04 2.34 2.69 1nx7A9 ASP 60 H 0.07 0.70 0.10 -0.55 8.40 8.72 1nx7A9 ASP 60 HA 0.03 0.05 0.48 -0.75 4.63 4.44 1nx7A9 ASP 60 HB3 0.06 -0.03 0.04 -0.04 2.70 2.73 1nx7A9 ASP 60 HB2 0.04 -0.03 0.06 -0.04 2.71 2.74 1nx7A9 VAL 61 H 0.12 0.46 -0.03 -0.55 8.24 8.24 1nx7A9 VAL 61 HA 0.02 0.03 0.48 -0.75 4.13 3.91 1nx7A9 VAL 61 HB 0.29 0.13 0.09 -0.04 2.12 2.58 1nx7A9 VAL 61 HG13 -0.13 -0.03 -0.10 -0.04 0.97 0.67 1nx7A9 VAL 61 HG23 0.13 -0.04 0.03 -0.04 0.95 1.04 1nx7A9 GLY 62 H 0.07 0.07 -0.62 -0.55 8.43 7.41 1nx7A9 GLY 62 HA2 -0.05 0.08 0.25 -0.51 4.01 3.79 1nx7A9 GLY 62 HA3 -0.04 0.06 0.25 -0.51 4.01 3.78 1nx7A9 HIS 63 H 0.02 0.51 0.15 -0.55 8.41 8.55 1nx7A9 HIS 63 HA -0.05 -0.05 0.23 -0.75 4.63 4.01 1nx7A9 HIS 63 HB3 -0.07 -0.06 -0.09 -0.04 3.20 2.94 1nx7A9 HIS 63 HD2 0.29 -0.05 -0.04 -0.04 6.97 7.13 1nx7A9 HIS 63 HE1 0.21 0.01 -0.09 -0.04 7.75 7.83 1nx7A9 HIS 63 HB2 -0.87 0.03 0.09 -0.04 3.26 2.47 1nx7A9 SER 64 H -0.03 0.06 0.15 -0.55 8.46 8.09 1nx7A9 SER 64 HA -0.03 0.18 0.31 -0.75 4.49 4.20 1nx7A9 SER 64 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 1nx7A9 SER 64 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 1nx7A9 THR 65 H -0.01 0.18 0.17 -0.55 8.28 8.07 1nx7A9 THR 65 HA -0.00 0.15 0.48 -0.75 4.39 4.26 1nx7A9 THR 65 HB 0.00 -0.09 0.20 -0.04 4.32 4.39 1nx7A9 THR 65 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 1nx7A9 ASP 66 H 0.01 0.15 -0.01 -0.55 8.40 8.00 1nx7A9 ASP 66 HA 0.02 0.09 0.35 -0.75 4.63 4.33 1nx7A9 ASP 66 HB3 0.03 0.08 0.00 -0.04 2.70 2.77 1nx7A9 ASP 66 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 1nx7A9 ALA 67 H 0.06 0.08 -0.63 -0.55 8.40 7.37 1nx7A9 ALA 67 HA 0.13 0.06 0.33 -0.75 4.34 4.11 1nx7A9 ALA 67 HB3 0.23 0.04 -0.01 -0.04 1.41 1.63 1nx7A9 ARG 68 H 0.08 0.55 -0.19 -0.55 8.46 8.35 1nx7A9 ARG 68 HA 0.35 -0.00 0.43 -0.75 4.34 4.37 1nx7A9 ARG 68 HB3 0.05 0.02 0.15 -0.04 1.80 1.98 1nx7A9 ARG 68 HG3 0.24 -0.04 0.01 -0.04 1.67 1.83 1nx7A9 ARG 68 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1nx7A9 ARG 68 HB2 0.02 0.22 0.17 -0.04 1.90 2.27 1nx7A9 ARG 68 HG2 0.10 -0.03 -0.05 -0.04 1.67 1.65 1nx7A9 ARG 68 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1nx7A9 GLU 69 H 0.04 0.61 -0.08 -0.55 8.60 8.62 1nx7A9 GLU 69 HA 0.00 0.08 0.20 -0.75 4.29 3.83 1nx7A9 GLU 69 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 1nx7A9 GLU 69 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.22 1nx7A9 GLU 69 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 1nx7A9 GLU 69 HG2 0.01 0.17 -0.00 -0.04 2.34 2.48 1nx7A9 LEU 70 H -0.02 0.58 -0.13 -0.55 8.37 8.25 1nx7A9 LEU 70 HA -0.17 0.02 0.49 -0.75 4.35 3.94 1nx7A9 LEU 70 HB3 -0.00 0.06 0.21 -0.04 1.64 1.87 1nx7A9 LEU 70 HG -0.26 0.03 -0.23 -0.04 1.64 1.14 1nx7A9 LEU 70 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1nx7A9 LEU 70 HD23 0.21 -0.03 -0.04 -0.04 0.89 0.99 1nx7A9 LEU 70 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1nx7A9 SER 71 H -0.07 0.62 -0.22 -0.55 8.46 8.24 1nx7A9 SER 71 HA -0.52 -0.05 0.19 -0.75 4.49 3.36 1nx7A9 SER 71 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 1nx7A9 SER 71 HB2 -0.18 -0.12 0.03 -0.04 3.95 3.64 1nx7A9 LYS 72 H -0.09 0.35 -0.53 -0.55 8.42 7.60 1nx7A9 LYS 72 HA -0.07 -0.03 0.37 -0.75 4.32 3.84 1nx7A9 LYS 72 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.68 1nx7A9 LYS 72 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.38 1nx7A9 LYS 72 HD3 0.09 0.09 -0.02 -0.04 1.68 1.80 1nx7A9 LYS 72 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.94 1nx7A9 LYS 72 HB2 -0.10 0.12 0.07 -0.04 1.87 1.92 1nx7A9 LYS 72 HG2 -0.02 0.17 0.14 -0.04 1.46 1.70 1nx7A9 LYS 72 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1nx7A9 LYS 72 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1nx7A9 THR 73 H -0.34 0.54 -0.24 -0.55 8.28 7.69 1nx7A9 THR 73 HA -0.13 0.03 0.33 -0.75 4.39 3.87 1nx7A9 THR 73 HB -0.09 -0.05 0.13 -0.04 4.32 4.26 1nx7A9 THR 73 HG23 -0.15 0.01 0.09 -0.04 1.22 1.13 1nx7A9 PHE 74 H -0.29 0.52 -0.55 -0.55 8.34 7.48 1nx7A9 PHE 74 HA -0.11 0.13 0.68 -0.75 4.62 4.57 1nx7A9 PHE 74 HB3 -0.08 -0.21 0.05 -0.04 3.06 2.78 1nx7A9 PHE 74 HD2 -0.28 0.06 -0.26 -0.04 7.28 6.75 1nx7A9 PHE 74 HE2 -1.12 -0.01 -0.14 -0.04 7.38 6.07 1nx7A9 PHE 74 HZ -0.28 -0.01 -0.12 -0.04 7.32 6.87 1nx7A9 PHE 74 HB2 -0.01 0.11 0.02 -0.04 3.15 3.23 1nx7A9 ILE 75 H -0.20 0.55 -0.07 -0.55 8.25 7.99 1nx7A9 ILE 75 HA -0.58 0.12 0.76 -0.75 4.18 3.72 1nx7A9 ILE 75 HB -0.27 0.11 0.18 -0.04 1.89 1.88 1nx7A9 ILE 75 HG13 -0.59 0.06 0.04 -0.04 1.21 0.68 1nx7A9 ILE 75 HG23 -0.32 -0.02 -0.06 -0.04 0.93 0.48 1nx7A9 ILE 75 HD13 -0.17 0.00 0.06 -0.04 0.88 0.73 1nx7A9 ILE 75 HG12 -1.05 -0.10 -0.04 -0.04 1.49 0.26 1nx7A9 ILE 76 H -0.37 0.50 0.48 -0.55 8.25 8.31 1nx7A9 ILE 76 HA -0.21 0.20 0.82 -0.75 4.18 4.23 1nx7A9 ILE 76 HB -0.32 -0.02 0.05 -0.04 1.89 1.56 1nx7A9 ILE 76 HG13 -0.51 -0.02 -0.16 -0.04 1.21 0.47 1nx7A9 ILE 76 HG23 -0.20 0.02 -0.10 -0.04 0.93 0.62 1nx7A9 ILE 76 HD13 -1.89 -0.03 -0.12 -0.04 0.88 -1.20 1nx7A9 ILE 76 HG12 -0.54 0.15 0.03 -0.04 1.49 1.09 1nx7A9 GLY 77 H -0.30 0.25 0.36 -0.55 8.43 8.19 1nx7A9 GLY 77 HA2 -0.36 -0.06 0.44 -0.51 4.01 3.52 1nx7A9 GLY 77 HA3 -0.51 0.24 0.56 -0.51 4.01 3.79 1nx7A9 GLU 78 H -0.19 0.44 0.32 -0.55 8.60 8.62 1nx7A9 GLU 78 HA -0.01 0.11 0.83 -0.75 4.29 4.46 1nx7A9 GLU 78 HB3 0.23 0.02 0.01 -0.04 1.99 2.21 1nx7A9 GLU 78 HG3 -0.19 -0.11 -0.51 -0.04 2.34 1.50 1nx7A9 GLU 78 HB2 0.08 0.02 -0.19 -0.04 2.09 1.97 1nx7A9 GLU 78 HG2 -0.08 0.07 -0.09 -0.04 2.34 2.20 1nx7A9 LEU 79 H -0.21 0.65 0.25 -0.55 8.37 8.51 1nx7A9 LEU 79 HA -0.16 0.19 0.25 -0.75 4.35 3.88 1nx7A9 LEU 79 HB3 -2.10 0.01 0.08 -0.04 1.64 -0.41 1nx7A9 LEU 79 HG -0.22 0.00 0.03 -0.04 1.64 1.41 1nx7A9 LEU 79 HD13 -0.05 -0.00 0.07 -0.04 0.93 0.90 1nx7A9 LEU 79 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 1nx7A9 LEU 79 HB2 -0.65 0.05 0.26 -0.04 1.64 1.26 1nx7A9 HIS 80 H 0.08 0.46 -0.01 -0.55 8.41 8.40 1nx7A9 HIS 80 HA -0.05 0.17 0.40 -0.75 4.63 4.41 1nx7A9 HIS 80 HB3 -0.02 -0.20 0.06 -0.04 3.20 2.99 1nx7A9 HIS 80 HD2 0.08 0.19 -0.11 -0.04 6.97 7.09 1nx7A9 HIS 80 HE1 -0.03 0.04 -0.02 -0.04 7.75 7.71 1nx7A9 HIS 80 HB2 0.03 0.00 -0.34 -0.04 3.26 2.92 1nx7A9 PRO 81 HA 0.03 0.12 0.23 -0.51 4.44 4.31 1nx7A9 PRO 81 HB3 -0.18 0.06 0.12 -0.04 2.02 1.98 1nx7A9 PRO 81 HG3 -0.47 0.07 0.07 -0.04 2.03 1.66 1nx7A9 PRO 81 HD3 -0.81 0.22 0.21 -0.04 3.65 3.24 1nx7A9 PRO 81 HB2 -0.10 0.05 0.05 -0.04 2.28 2.24 1nx7A9 PRO 81 HG2 -0.30 0.02 0.02 -0.04 2.03 1.73 1nx7A9 PRO 81 HD2 -1.21 0.04 0.20 -0.04 3.68 2.68 1nx7A9 ASP 82 H 0.18 -0.09 -0.80 -0.55 8.40 7.13 1nx7A9 ASP 82 HA 0.06 0.19 0.68 -0.75 4.63 4.81 1nx7A9 ASP 82 HB3 0.06 0.05 0.02 -0.04 2.70 2.78 1nx7A9 ASP 82 HB2 0.15 -0.06 -0.05 -0.04 2.71 2.71 1nx7A9 ASP 83 H 0.10 0.16 -0.12 -0.55 8.40 7.99 1nx7A9 ASP 83 HA 0.02 0.07 0.30 -0.75 4.63 4.27 1nx7A9 ASP 83 HB3 0.00 0.11 0.15 -0.04 2.70 2.92 1nx7A9 ASP 83 HB2 0.07 -0.09 0.14 -0.04 2.71 2.79 1nx7A9 ARG 84 H -0.01 0.21 -0.10 -0.55 8.46 8.01 1nx7A9 ARG 84 HA 0.13 0.03 -0.11 -0.75 4.34 3.64 1nx7A9 ARG 84 HB3 0.09 0.01 -0.09 -0.04 1.80 1.77 1nx7A9 ARG 84 HG3 0.09 0.21 -0.07 -0.04 1.67 1.86 1nx7A9 ARG 84 HD3 0.10 0.01 -0.03 -0.04 3.22 3.26 1nx7A9 ARG 84 HB2 0.07 0.11 -0.33 -0.04 1.90 1.71 1nx7A9 ARG 84 HG2 0.18 -0.06 -0.18 -0.04 1.67 1.57 1nx7A9 ARG 84 HD2 0.22 -0.01 -0.04 -0.04 3.22 3.34