============================================================================= 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 0.458 11.581 -9.939 -99.200 -91.000 TYR 5 0.840 6.645 7.410 -5.302 -99.200 -91.000 HIS 13 0.900 11.038 2.035 -1.517 -99.200 -91.000 TRP 20 1.040 7.202 2.498 -0.379 -99.200 -91.000 TRP6 20 1.020 8.066 3.950 -2.077 -99.200 -91.000 HIS 24 0.900 -9.730 0.516 -5.666 -99.200 -91.000 TYR 25 0.840 -3.452 6.150 -11.064 -99.200 -91.000 TYR 28 0.840 -3.149 3.448 0.308 -99.200 -91.000 PHE 33 1.000 -1.456 -0.517 9.001 -99.200 -91.000 HIS 37 0.900 -2.374 -5.369 8.590 -99.200 -91.000 PHE 56 1.000 -8.577 -0.878 1.203 -99.200 -91.000 HIS 61 0.900 -8.138 -4.951 5.071 -99.200 -91.000 PHE 72 1.000 -0.455 3.806 7.676 -99.200 -91.000 HIS 78 0.900 4.997 7.452 -15.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nx7A13 ALA 3 HA -0.09 -0.07 0.14 -0.75 4.34 3.56 1nx7A13 ALA 3 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 1nx7A13 VAL 4 H -0.14 0.01 0.04 -0.55 8.24 7.61 1nx7A13 VAL 4 HA -0.33 0.11 0.38 -0.75 4.13 3.54 1nx7A13 VAL 4 HB -0.27 0.03 -0.00 -0.04 2.12 1.84 1nx7A13 VAL 4 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.75 1nx7A13 VAL 4 HG23 -0.95 -0.05 -0.26 -0.04 0.95 -0.36 1nx7A13 LYS 5 H -0.57 0.13 0.17 -0.55 8.42 7.59 1nx7A13 LYS 5 HA -0.28 0.10 0.67 -0.75 4.32 4.05 1nx7A13 LYS 5 HB3 -0.42 -0.03 0.07 -0.04 1.79 1.37 1nx7A13 LYS 5 HG3 -0.33 0.17 -0.09 -0.04 1.46 1.17 1nx7A13 LYS 5 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 1nx7A13 LYS 5 HE3 -0.17 0.21 0.10 -0.04 2.99 3.09 1nx7A13 LYS 5 HB2 -1.34 -0.07 0.23 -0.04 1.87 0.64 1nx7A13 LYS 5 HG2 -0.18 0.00 -0.06 -0.04 1.46 1.19 1nx7A13 LYS 5 HD2 -0.36 -0.03 0.07 -0.04 1.69 1.33 1nx7A13 LYS 5 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.86 1nx7A13 TYR 6 H -0.09 0.19 0.03 -0.55 8.29 7.87 1nx7A13 TYR 6 HA -0.09 0.16 0.71 -0.75 4.56 4.58 1nx7A13 TYR 6 HB3 -0.01 -0.03 -0.02 -0.04 2.98 2.87 1nx7A13 TYR 6 HD2 -0.01 0.11 -0.25 -0.04 7.15 6.96 1nx7A13 TYR 6 HE2 0.10 0.01 -0.12 -0.04 6.85 6.79 1nx7A13 TYR 6 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.15 1nx7A13 TYR 7 H 0.10 0.62 0.41 -0.55 8.29 8.87 1nx7A13 TYR 7 HA 0.11 0.09 0.73 -0.75 4.56 4.73 1nx7A13 TYR 7 HB3 0.10 -0.01 -0.11 -0.04 2.98 2.92 1nx7A13 TYR 7 HD2 -0.14 -0.01 -0.24 -0.04 7.15 6.72 1nx7A13 TYR 7 HE2 -0.44 0.01 -0.13 -0.04 6.85 6.24 1nx7A13 TYR 7 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.94 1nx7A13 THR 8 H 0.14 0.15 0.18 -0.55 8.28 8.20 1nx7A13 THR 8 HA 0.10 0.16 0.88 -0.75 4.39 4.78 1nx7A13 THR 8 HB 0.02 0.09 0.14 -0.04 4.32 4.53 1nx7A13 THR 8 HG23 -0.08 0.01 0.10 -0.04 1.22 1.21 1nx7A13 LEU 9 H 0.03 0.21 0.15 -0.55 8.37 8.22 1nx7A13 LEU 9 HA 0.05 0.07 0.37 -0.75 4.35 4.09 1nx7A13 LEU 9 HB3 0.02 0.13 0.03 -0.04 1.64 1.78 1nx7A13 LEU 9 HG 0.01 -0.01 0.12 -0.04 1.64 1.72 1nx7A13 LEU 9 HD13 0.02 0.04 0.06 -0.04 0.93 1.00 1nx7A13 LEU 9 HD23 0.03 0.01 0.04 -0.04 0.89 0.92 1nx7A13 LEU 9 HB2 0.02 -0.02 0.12 -0.04 1.64 1.71 1nx7A13 GLU 10 H 0.01 -0.02 -0.38 -0.55 8.60 7.67 1nx7A13 GLU 10 HA -0.00 0.15 0.39 -0.75 4.29 4.07 1nx7A13 GLU 10 HB3 -0.02 -0.12 0.08 -0.04 1.99 1.89 1nx7A13 GLU 10 HG3 -0.03 0.04 -0.25 -0.04 2.34 2.06 1nx7A13 GLU 10 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 1nx7A13 GLU 10 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1nx7A13 GLU 11 H 0.01 -0.02 -0.08 -0.55 8.60 7.96 1nx7A13 GLU 11 HA -0.06 0.07 0.39 -0.75 4.29 3.93 1nx7A13 GLU 11 HB3 -0.15 0.08 -0.12 -0.04 1.99 1.75 1nx7A13 GLU 11 HG3 -0.13 0.08 0.04 -0.04 2.34 2.29 1nx7A13 GLU 11 HB2 0.02 -0.03 0.12 -0.04 2.09 2.17 1nx7A13 GLU 11 HG2 -0.23 0.06 0.03 -0.04 2.34 2.17 1nx7A13 ILE 12 H 0.11 0.32 -0.42 -0.55 8.25 7.71 1nx7A13 ILE 12 HA 0.34 0.06 0.43 -0.75 4.18 4.25 1nx7A13 ILE 12 HB 0.12 0.06 -0.04 -0.04 1.89 1.99 1nx7A13 ILE 12 HG13 0.40 0.01 -0.21 -0.04 1.21 1.37 1nx7A13 ILE 12 HG23 0.14 0.02 -0.32 -0.04 0.93 0.73 1nx7A13 ILE 12 HD13 0.20 -0.01 -0.34 -0.04 0.88 0.69 1nx7A13 ILE 12 HG12 0.16 -0.06 -0.33 -0.04 1.49 1.22 1nx7A13 GLN 13 H 0.03 0.36 -0.18 -0.55 8.47 8.13 1nx7A13 GLN 13 HA 0.01 0.11 0.38 -0.75 4.36 4.10 1nx7A13 GLN 13 HB3 -0.01 -0.00 0.19 -0.04 2.02 2.16 1nx7A13 GLN 13 HG3 -0.01 0.09 0.09 -0.04 2.39 2.52 1nx7A13 GLN 13 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 1nx7A13 GLN 13 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.56 1nx7A13 GLN 13 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1nx7A13 GLN 13 HG2 -0.03 -0.01 -0.11 -0.04 2.40 2.22 1nx7A13 LYS 14 H -0.04 0.51 -0.23 -0.55 8.42 8.12 1nx7A13 LYS 14 HA -0.11 0.01 0.43 -0.75 4.32 3.90 1nx7A13 LYS 14 HB3 -0.12 -0.06 0.06 -0.04 1.79 1.62 1nx7A13 LYS 14 HG3 -0.05 0.04 -0.06 -0.04 1.46 1.35 1nx7A13 LYS 14 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 1nx7A13 LYS 14 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 1nx7A13 LYS 14 HB2 -0.06 0.19 0.03 -0.04 1.87 2.00 1nx7A13 LYS 14 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.32 1nx7A13 LYS 14 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 1nx7A13 LYS 14 HE2 -0.04 0.04 -0.55 -0.04 2.99 2.40 1nx7A13 HIS 15 H -0.07 0.56 -0.76 -0.55 8.41 7.60 1nx7A13 HIS 15 HA -0.37 -0.00 0.72 -0.75 4.63 4.23 1nx7A13 HIS 15 HB3 -1.11 -0.16 -0.04 -0.04 3.20 1.85 1nx7A13 HIS 15 HD2 -0.76 0.08 -0.32 -0.04 6.97 5.93 1nx7A13 HIS 15 HE1 -0.35 -0.03 -0.05 -0.04 7.75 7.27 1nx7A13 HIS 15 HB2 -0.79 0.08 0.11 -0.04 3.26 2.62 1nx7A13 ASN 16 H -0.17 0.10 -0.13 -0.55 8.53 7.79 1nx7A13 ASN 16 HA -0.02 0.09 0.76 -0.75 4.76 4.83 1nx7A13 ASN 16 HB3 -0.03 0.02 -0.59 -0.04 2.79 2.14 1nx7A13 ASN 16 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 1nx7A13 ASN 16 HD22 -0.05 -0.13 -0.01 -0.04 7.74 7.51 1nx7A13 ASN 16 HB2 -0.02 0.15 -0.08 -0.04 2.88 2.89 1nx7A13 ASN 17 H -0.09 0.51 0.20 -0.55 8.53 8.60 1nx7A13 ASN 17 HA -0.05 0.23 0.69 -0.75 4.76 4.87 1nx7A13 ASN 17 HB3 -0.07 -0.03 0.11 -0.04 2.79 2.76 1nx7A13 ASN 17 HD21 -0.08 0.06 -0.14 -0.04 7.03 6.83 1nx7A13 ASN 17 HD22 -0.12 0.06 -0.15 -0.04 7.74 7.49 1nx7A13 ASN 17 HB2 -0.09 -0.07 -0.00 -0.04 2.88 2.68 1nx7A13 SER 18 H -0.04 0.15 0.08 -0.55 8.46 8.10 1nx7A13 SER 18 HA -0.02 0.12 0.55 -0.75 4.49 4.39 1nx7A13 SER 18 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1nx7A13 SER 18 HB2 -0.03 -0.01 0.22 -0.04 3.95 4.08 1nx7A13 LYS 19 H -0.02 0.77 -0.05 -0.55 8.42 8.57 1nx7A13 LYS 19 HA -0.00 0.00 0.29 -0.75 4.32 3.85 1nx7A13 LYS 19 HB3 -0.02 -0.06 0.24 -0.04 1.79 1.91 1nx7A13 LYS 19 HG3 0.01 0.09 -0.01 -0.04 1.46 1.51 1nx7A13 LYS 19 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1nx7A13 LYS 19 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1nx7A13 LYS 19 HB2 -0.01 0.10 0.21 -0.04 1.87 2.13 1nx7A13 LYS 19 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1nx7A13 LYS 19 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1nx7A13 LYS 19 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1nx7A13 SER 20 H -0.05 0.11 -0.25 -0.55 8.46 7.73 1nx7A13 SER 20 HA -0.02 0.02 0.33 -0.75 4.49 4.07 1nx7A13 SER 20 HB3 -0.26 0.06 0.02 -0.04 3.93 3.70 1nx7A13 SER 20 HB2 -0.14 -0.15 0.11 -0.04 3.95 3.73 1nx7A13 THR 21 H 0.10 0.09 0.15 -0.55 8.28 8.07 1nx7A13 THR 21 HA 0.06 0.25 0.79 -0.75 4.39 4.74 1nx7A13 THR 21 HB 0.08 0.07 -0.03 -0.04 4.32 4.40 1nx7A13 THR 21 HG23 0.06 -0.06 -0.32 -0.04 1.22 0.87 1nx7A13 TRP 22 H 0.21 0.80 0.34 -0.55 7.97 8.77 1nx7A13 TRP 22 HA 0.03 0.14 0.88 -0.75 4.62 4.92 1nx7A13 TRP 22 HB3 -0.01 -0.08 -0.02 -0.04 3.23 3.08 1nx7A13 TRP 22 HD1 0.04 0.14 -0.39 -0.04 7.22 6.97 1nx7A13 TRP 22 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.06 1nx7A13 TRP 22 HE3 -0.28 -0.08 -0.32 -0.04 7.59 6.86 1nx7A13 TRP 22 HZ2 -0.24 0.01 -0.07 -0.04 7.44 7.09 1nx7A13 TRP 22 HZ3 -1.11 -0.12 -0.22 -0.04 7.13 5.65 1nx7A13 TRP 22 HH2 -0.53 -0.00 -0.09 -0.04 7.19 6.53 1nx7A13 TRP 22 HB2 0.02 0.18 0.19 -0.04 3.23 3.58 1nx7A13 LEU 23 H 0.16 0.45 0.36 -0.55 8.37 8.79 1nx7A13 LEU 23 HA 0.11 0.14 0.54 -0.75 4.35 4.38 1nx7A13 LEU 23 HB3 0.05 0.19 -0.09 -0.04 1.64 1.75 1nx7A13 LEU 23 HG 0.04 -0.02 -0.15 -0.04 1.64 1.47 1nx7A13 LEU 23 HD13 -0.10 -0.05 -0.24 -0.04 0.93 0.50 1nx7A13 LEU 23 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1nx7A13 LEU 23 HB2 -0.00 -0.06 0.20 -0.04 1.64 1.73 1nx7A13 ILE 24 H 0.02 0.47 0.37 -0.55 8.25 8.56 1nx7A13 ILE 24 HA 0.12 0.38 1.02 -0.75 4.18 4.95 1nx7A13 ILE 24 HB 0.03 -0.14 0.03 -0.04 1.89 1.77 1nx7A13 ILE 24 HG13 0.08 0.00 -0.54 -0.04 1.21 0.71 1nx7A13 ILE 24 HG23 0.08 -0.01 -0.47 -0.04 0.93 0.49 1nx7A13 ILE 24 HD13 0.05 0.01 -0.25 -0.04 0.88 0.66 1nx7A13 ILE 24 HG12 0.08 0.11 -0.50 -0.04 1.49 1.15 1nx7A13 LEU 25 H 0.13 0.93 0.07 -0.55 8.37 8.95 1nx7A13 LEU 25 HA -0.27 -0.06 0.78 -0.75 4.35 4.05 1nx7A13 LEU 25 HB3 -0.85 0.07 0.03 -0.04 1.64 0.85 1nx7A13 LEU 25 HG -0.54 -0.05 -0.30 -0.04 1.64 0.72 1nx7A13 LEU 25 HD13 -0.50 -0.03 -0.45 -0.04 0.93 -0.09 1nx7A13 LEU 25 HD23 -1.78 0.02 -0.08 -0.04 0.89 -0.98 1nx7A13 LEU 25 HB2 -1.47 0.07 0.02 -0.04 1.64 0.22 1nx7A13 HIS 26 H -0.07 0.05 -0.03 -0.55 8.41 7.81 1nx7A13 HIS 26 HA 0.09 0.02 0.36 -0.75 4.63 4.34 1nx7A13 HIS 26 HB3 0.07 0.05 0.18 -0.04 3.20 3.46 1nx7A13 HIS 26 HD2 0.06 0.01 0.02 -0.04 6.97 7.02 1nx7A13 HIS 26 HE1 0.12 0.05 -0.04 -0.04 7.75 7.83 1nx7A13 HIS 26 HB2 0.08 0.20 0.07 -0.04 3.26 3.56 1nx7A13 TYR 27 H 0.19 0.06 -0.03 -0.55 8.29 7.95 1nx7A13 TYR 27 HA 0.08 0.01 0.36 -0.75 4.56 4.25 1nx7A13 TYR 27 HB3 0.09 0.21 0.14 -0.04 2.98 3.37 1nx7A13 TYR 27 HD2 0.09 -0.03 -0.05 -0.04 7.15 7.12 1nx7A13 TYR 27 HE2 0.15 0.00 -0.07 -0.04 6.85 6.89 1nx7A13 TYR 27 HB2 0.10 -0.04 -0.34 -0.04 3.06 2.74 1nx7A13 LYS 28 H 0.25 0.41 -1.06 -0.55 8.42 7.47 1nx7A13 LYS 28 HA 0.07 0.08 0.66 -0.75 4.32 4.38 1nx7A13 LYS 28 HB3 -0.11 0.06 0.08 -0.04 1.79 1.78 1nx7A13 LYS 28 HG3 0.15 0.19 0.17 -0.04 1.46 1.93 1nx7A13 LYS 28 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1nx7A13 LYS 28 HE3 0.08 -0.02 0.09 -0.04 2.99 3.10 1nx7A13 LYS 28 HB2 0.29 0.10 0.04 -0.04 1.87 2.26 1nx7A13 LYS 28 HG2 0.08 -0.06 0.03 -0.04 1.46 1.47 1nx7A13 LYS 28 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1nx7A13 LYS 28 HE2 0.08 -0.03 0.03 -0.04 2.99 3.04 1nx7A13 VAL 29 H -0.14 0.76 0.37 -0.55 8.24 8.68 1nx7A13 VAL 29 HA 0.08 0.17 0.64 -0.75 4.13 4.26 1nx7A13 VAL 29 HB -0.18 -0.09 0.01 -0.04 2.12 1.82 1nx7A13 VAL 29 HG13 -0.14 0.02 -0.21 -0.04 0.97 0.59 1nx7A13 VAL 29 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 1nx7A13 TYR 30 H 0.17 0.74 0.41 -0.55 8.29 9.06 1nx7A13 TYR 30 HA -0.09 0.33 0.78 -0.75 4.56 4.83 1nx7A13 TYR 30 HB3 -0.05 0.02 -0.05 -0.04 2.98 2.86 1nx7A13 TYR 30 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.98 1nx7A13 TYR 30 HE2 -0.07 0.04 -0.26 -0.04 6.85 6.53 1nx7A13 TYR 30 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 1nx7A13 ASP 31 H -0.05 0.84 0.36 -0.55 8.40 9.00 1nx7A13 ASP 31 HA -0.09 0.10 0.49 -0.75 4.63 4.38 1nx7A13 ASP 31 HB3 -0.29 0.06 0.18 -0.04 2.70 2.61 1nx7A13 ASP 31 HB2 -0.07 -0.02 0.16 -0.04 2.71 2.75 1nx7A13 LEU 32 H 0.12 0.49 0.17 -0.55 8.37 8.60 1nx7A13 LEU 32 HA -0.11 -0.03 0.11 -0.75 4.35 3.57 1nx7A13 LEU 32 HB3 0.02 -0.10 0.08 -0.04 1.64 1.60 1nx7A13 LEU 32 HG 0.04 0.15 -0.13 -0.04 1.64 1.67 1nx7A13 LEU 32 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.78 1nx7A13 LEU 32 HD23 -0.18 -0.01 -0.17 -0.04 0.89 0.49 1nx7A13 LEU 32 HB2 0.04 0.11 0.08 -0.04 1.64 1.82 1nx7A13 THR 33 H 0.15 0.63 -0.11 -0.55 8.28 8.40 1nx7A13 THR 33 HA 0.09 0.28 0.74 -0.75 4.39 4.75 1nx7A13 THR 33 HB 0.20 0.05 0.08 -0.04 4.32 4.60 1nx7A13 THR 33 HG23 0.09 0.03 -0.10 -0.04 1.22 1.20 1nx7A13 LYS 34 H 0.06 0.09 0.12 -0.55 8.42 8.14 1nx7A13 LYS 34 HA 0.04 0.18 0.68 -0.75 4.32 4.46 1nx7A13 LYS 34 HB3 0.09 0.01 0.07 -0.04 1.79 1.92 1nx7A13 LYS 34 HG3 0.10 0.03 -0.04 -0.04 1.46 1.51 1nx7A13 LYS 34 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 1nx7A13 LYS 34 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1nx7A13 LYS 34 HB2 0.12 0.03 0.08 -0.04 1.87 2.07 1nx7A13 LYS 34 HG2 0.08 -0.01 -0.50 -0.04 1.46 1.00 1nx7A13 LYS 34 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1nx7A13 LYS 34 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 1nx7A13 PHE 35 H -0.03 0.05 0.04 -0.55 8.34 7.85 1nx7A13 PHE 35 HA -0.16 0.09 0.33 -0.75 4.62 4.13 1nx7A13 PHE 35 HB3 -0.57 0.01 0.03 -0.04 3.06 2.50 1nx7A13 PHE 35 HD2 -0.19 0.02 -0.06 -0.04 7.28 7.01 1nx7A13 PHE 35 HE2 -0.05 0.03 -0.09 -0.04 7.38 7.23 1nx7A13 PHE 35 HZ 0.31 0.00 -0.05 -0.04 7.32 7.54 1nx7A13 PHE 35 HB2 -1.58 0.06 0.05 -0.04 3.15 1.64 1nx7A13 LEU 36 H -0.09 0.12 -0.58 -0.55 8.37 7.27 1nx7A13 LEU 36 HA -0.15 0.07 0.27 -0.75 4.35 3.78 1nx7A13 LEU 36 HB3 -0.04 -0.07 -0.11 -0.04 1.64 1.38 1nx7A13 LEU 36 HG -0.01 -0.06 -0.23 -0.04 1.64 1.30 1nx7A13 LEU 36 HD13 0.01 0.07 0.05 -0.04 0.93 1.01 1nx7A13 LEU 36 HD23 -0.03 -0.04 0.06 -0.04 0.89 0.83 1nx7A13 LEU 36 HB2 -0.03 0.01 -0.19 -0.04 1.64 1.38 1nx7A13 GLU 37 H -0.06 0.42 -0.35 -0.55 8.60 8.06 1nx7A13 GLU 37 HA -0.04 0.04 0.34 -0.75 4.29 3.87 1nx7A13 GLU 37 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1nx7A13 GLU 37 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1nx7A13 GLU 37 HB2 0.00 0.11 0.07 -0.04 2.09 2.23 1nx7A13 GLU 37 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1nx7A13 GLU 38 H -0.13 0.22 -0.22 -0.55 8.60 7.92 1nx7A13 GLU 38 HA 0.00 0.06 0.50 -0.75 4.29 4.10 1nx7A13 GLU 38 HB3 0.18 -0.04 -0.02 -0.04 1.99 2.07 1nx7A13 GLU 38 HG3 0.10 0.04 -0.03 -0.04 2.34 2.40 1nx7A13 GLU 38 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 1nx7A13 GLU 38 HG2 0.11 0.01 -0.05 -0.04 2.34 2.36 1nx7A13 HIS 39 H -0.55 0.60 -0.05 -0.55 8.41 7.86 1nx7A13 HIS 39 HA -0.44 -0.01 0.22 -0.75 4.63 3.65 1nx7A13 HIS 39 HB3 -0.44 0.16 -0.04 -0.04 3.20 2.84 1nx7A13 HIS 39 HD2 0.31 0.02 -0.01 -0.04 6.97 7.25 1nx7A13 HIS 39 HE1 0.10 0.01 -0.11 -0.04 7.75 7.71 1nx7A13 HIS 39 HB2 -1.58 -0.01 -0.07 -0.04 3.26 1.55 1nx7A13 PRO 40 HA -0.10 0.14 0.41 -0.51 4.44 4.37 1nx7A13 PRO 40 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13 1nx7A13 PRO 40 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1nx7A13 PRO 40 HD3 0.06 0.23 0.20 -0.04 3.65 4.10 1nx7A13 PRO 40 HB2 -0.10 0.02 0.03 -0.04 2.28 2.19 1nx7A13 PRO 40 HG2 -0.12 -0.01 0.08 -0.04 2.03 1.94 1nx7A13 PRO 40 HD2 0.16 0.02 0.20 -0.04 3.68 4.02 1nx7A13 GLY 41 H -1.08 0.07 -0.33 -0.55 8.43 6.54 1nx7A13 GLY 41 HA2 -0.19 0.09 0.53 -0.51 4.01 3.92 1nx7A13 GLY 41 HA3 -0.47 -0.03 0.25 -0.51 4.01 3.26 1nx7A13 GLY 42 H -0.18 0.51 -0.56 -0.55 8.43 7.66 1nx7A13 GLY 42 HA2 -0.03 0.17 0.28 -0.51 4.01 3.92 1nx7A13 GLY 42 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 1nx7A13 GLU 43 H 0.00 0.07 0.16 -0.55 8.60 8.28 1nx7A13 GLU 43 HA -0.01 0.16 0.60 -0.75 4.29 4.28 1nx7A13 GLU 43 HB3 -0.03 0.18 -0.10 -0.04 1.99 2.00 1nx7A13 GLU 43 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 1nx7A13 GLU 43 HB2 -0.02 0.02 0.00 -0.04 2.09 2.05 1nx7A13 GLU 43 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 1nx7A13 GLU 44 H 0.01 0.09 0.11 -0.55 8.60 8.25 1nx7A13 GLU 44 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1nx7A13 GLU 44 HB3 0.01 0.07 -0.01 -0.04 1.99 2.03 1nx7A13 GLU 44 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1nx7A13 GLU 44 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1nx7A13 GLU 44 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.33 1nx7A13 VAL 45 H 0.04 0.19 -0.26 -0.55 8.24 7.67 1nx7A13 VAL 45 HA 0.04 0.05 0.23 -0.75 4.13 3.69 1nx7A13 VAL 45 HB 0.08 -0.02 0.01 -0.04 2.12 2.15 1nx7A13 VAL 45 HG13 0.06 0.02 0.02 -0.04 0.97 1.03 1nx7A13 VAL 45 HG23 0.20 0.02 -0.18 -0.04 0.95 0.94 1nx7A13 LEU 46 H 0.04 0.32 -0.46 -0.55 8.37 7.72 1nx7A13 LEU 46 HA -0.00 -0.00 0.38 -0.75 4.35 3.97 1nx7A13 LEU 46 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 1nx7A13 LEU 46 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 1nx7A13 LEU 46 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1nx7A13 LEU 46 HD23 -0.19 -0.03 -0.10 -0.04 0.89 0.53 1nx7A13 LEU 46 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 1nx7A13 ARG 47 H 0.01 0.53 -0.05 -0.55 8.46 8.39 1nx7A13 ARG 47 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1nx7A13 ARG 47 HB3 0.00 0.08 0.04 -0.04 1.80 1.89 1nx7A13 ARG 47 HG3 -0.00 -0.14 -0.05 -0.04 1.67 1.43 1nx7A13 ARG 47 HD3 -0.01 0.09 -0.29 -0.04 3.22 2.97 1nx7A13 ARG 47 HB2 0.00 -0.01 -0.07 -0.04 1.90 1.78 1nx7A13 ARG 47 HG2 -0.00 0.12 -0.04 -0.04 1.67 1.71 1nx7A13 ARG 47 HD2 -0.00 0.09 -0.36 -0.04 3.22 2.90 1nx7A13 GLU 48 H 0.01 0.61 -0.21 -0.55 8.60 8.47 1nx7A13 GLU 48 HA 0.01 0.06 0.53 -0.75 4.29 4.13 1nx7A13 GLU 48 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.90 1nx7A13 GLU 48 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 1nx7A13 GLU 48 HB2 0.02 0.08 0.12 -0.04 2.09 2.26 1nx7A13 GLU 48 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.27 1nx7A13 GLN 49 H 0.01 0.40 -0.12 -0.55 8.47 8.22 1nx7A13 GLN 49 HA 0.01 0.00 0.55 -0.75 4.36 4.16 1nx7A13 GLN 49 HB3 -0.01 -0.14 -0.01 -0.04 2.02 1.82 1nx7A13 GLN 49 HG3 -0.00 -0.11 0.02 -0.04 2.39 2.26 1nx7A13 GLN 49 HE21 0.01 0.02 0.00 -0.04 6.97 6.97 1nx7A13 GLN 49 HE22 0.00 -0.08 0.03 -0.04 7.69 7.61 1nx7A13 GLN 49 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 1nx7A13 GLN 49 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 1nx7A13 ALA 50 H 0.02 0.24 -0.38 -0.55 8.40 7.73 1nx7A13 ALA 50 HA 0.06 0.03 0.37 -0.75 4.34 4.04 1nx7A13 ALA 50 HB3 0.03 -0.02 0.23 -0.04 1.41 1.61 1nx7A13 GLY 51 H 0.10 0.59 0.41 -0.55 8.43 8.99 1nx7A13 GLY 51 HA2 0.06 0.02 -0.14 -0.51 4.01 3.43 1nx7A13 GLY 51 HA3 0.02 0.11 0.65 -0.51 4.01 4.27 1nx7A13 GLY 52 H 0.05 0.31 0.14 -0.55 8.43 8.39 1nx7A13 GLY 52 HA2 0.03 -0.04 0.33 -0.51 4.01 3.81 1nx7A13 GLY 52 HA3 0.02 0.14 0.38 -0.51 4.01 4.04 1nx7A13 ASP 53 H 0.02 0.16 0.17 -0.55 8.40 8.20 1nx7A13 ASP 53 HA -0.01 -0.08 0.98 -0.75 4.63 4.77 1nx7A13 ASP 53 HB3 -0.00 0.07 0.22 -0.04 2.70 2.94 1nx7A13 ASP 53 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1nx7A13 ALA 54 H -0.07 0.57 0.41 -0.55 8.40 8.76 1nx7A13 ALA 54 HA -0.04 0.12 0.78 -0.75 4.34 4.44 1nx7A13 ALA 54 HB3 -0.08 0.06 0.07 -0.04 1.41 1.42 1nx7A13 THR 55 H -0.12 0.18 0.06 -0.55 8.28 7.84 1nx7A13 THR 55 HA -0.19 0.09 0.55 -0.75 4.39 4.09 1nx7A13 THR 55 HB -0.19 0.02 0.07 -0.04 4.32 4.18 1nx7A13 THR 55 HG23 -0.69 0.04 -0.07 -0.04 1.22 0.47 1nx7A13 GLU 56 H -0.06 0.11 -0.26 -0.55 8.60 7.84 1nx7A13 GLU 56 HA -0.01 0.07 0.39 -0.75 4.29 3.99 1nx7A13 GLU 56 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.97 1nx7A13 GLU 56 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1nx7A13 GLU 56 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1nx7A13 GLU 56 HG2 0.01 -0.00 -0.19 -0.04 2.34 2.12 1nx7A13 ASN 57 H -0.01 0.10 -0.16 -0.55 8.53 7.92 1nx7A13 ASN 57 HA 0.04 0.01 0.27 -0.75 4.76 4.33 1nx7A13 ASN 57 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 1nx7A13 ASN 57 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 1nx7A13 ASN 57 HD22 0.03 0.04 -0.03 -0.04 7.74 7.74 1nx7A13 ASN 57 HB2 -0.00 0.01 0.14 -0.04 2.88 2.99 1nx7A13 PHE 58 H 0.01 0.59 -0.11 -0.55 8.34 8.29 1nx7A13 PHE 58 HA -0.39 0.01 0.33 -0.75 4.62 3.82 1nx7A13 PHE 58 HB3 -0.13 0.08 0.14 -0.04 3.06 3.10 1nx7A13 PHE 58 HD2 -0.22 -0.01 -0.05 -0.04 7.28 6.96 1nx7A13 PHE 58 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1nx7A13 PHE 58 HZ -0.01 0.07 0.02 -0.04 7.32 7.36 1nx7A13 PHE 58 HB2 -0.23 -0.01 0.08 -0.04 3.15 2.94 1nx7A13 GLU 59 H 0.12 0.58 -0.24 -0.55 8.60 8.51 1nx7A13 GLU 59 HA 0.01 0.06 0.56 -0.75 4.29 4.17 1nx7A13 GLU 59 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.97 1nx7A13 GLU 59 HG3 0.08 -0.08 -0.07 -0.04 2.34 2.23 1nx7A13 GLU 59 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1nx7A13 GLU 59 HG2 0.16 0.07 -0.03 -0.04 2.34 2.49 1nx7A13 ASP 60 H 0.05 0.72 0.16 -0.55 8.40 8.78 1nx7A13 ASP 60 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1nx7A13 ASP 60 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1nx7A13 ASP 60 HB2 0.03 -0.03 0.10 -0.04 2.71 2.78 1nx7A13 VAL 61 H 0.09 0.51 -0.11 -0.55 8.24 8.19 1nx7A13 VAL 61 HA 0.08 0.11 0.64 -0.75 4.13 4.21 1nx7A13 VAL 61 HB 0.26 0.08 0.09 -0.04 2.12 2.51 1nx7A13 VAL 61 HG13 0.11 -0.02 0.03 -0.04 0.97 1.05 1nx7A13 VAL 61 HG23 0.09 -0.03 -0.01 -0.04 0.95 0.96 1nx7A13 GLY 62 H 0.06 0.31 -1.21 -0.55 8.43 7.04 1nx7A13 GLY 62 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1nx7A13 GLY 62 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 1nx7A13 HIS 63 H 0.10 0.53 0.17 -0.55 8.41 8.67 1nx7A13 HIS 63 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1nx7A13 HIS 63 HB3 -0.03 -0.11 -0.00 -0.04 3.20 3.02 1nx7A13 HIS 63 HD2 0.29 -0.07 -0.04 -0.04 6.97 7.11 1nx7A13 HIS 63 HE1 0.16 -0.03 -0.05 -0.04 7.75 7.79 1nx7A13 HIS 63 HB2 -0.46 0.03 0.14 -0.04 3.26 2.93 1nx7A13 SER 64 H -0.09 0.08 0.19 -0.55 8.46 8.10 1nx7A13 SER 64 HA -0.04 0.15 0.37 -0.75 4.49 4.22 1nx7A13 SER 64 HB3 -0.02 -0.04 0.12 -0.04 3.93 3.95 1nx7A13 SER 64 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 1nx7A13 THR 65 H -0.02 0.20 0.18 -0.55 8.28 8.09 1nx7A13 THR 65 HA -0.02 0.14 0.40 -0.75 4.39 4.16 1nx7A13 THR 65 HB -0.00 -0.08 0.19 -0.04 4.32 4.38 1nx7A13 THR 65 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1nx7A13 ASP 66 H 0.01 0.15 -0.03 -0.55 8.40 7.98 1nx7A13 ASP 66 HA 0.03 0.08 0.36 -0.75 4.63 4.35 1nx7A13 ASP 66 HB3 0.04 0.07 -0.00 -0.04 2.70 2.76 1nx7A13 ASP 66 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.69 1nx7A13 ALA 67 H 0.05 0.40 -0.72 -0.55 8.40 7.58 1nx7A13 ALA 67 HA 0.14 0.06 0.37 -0.75 4.34 4.16 1nx7A13 ALA 67 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 1nx7A13 ARG 68 H 0.06 0.54 0.00 -0.55 8.46 8.52 1nx7A13 ARG 68 HA 0.39 0.01 0.44 -0.75 4.34 4.43 1nx7A13 ARG 68 HB3 0.05 -0.03 -0.05 -0.04 1.80 1.74 1nx7A13 ARG 68 HG3 -0.63 -0.04 -0.05 -0.04 1.67 0.91 1nx7A13 ARG 68 HD3 -0.15 -0.09 -0.06 -0.04 3.22 2.88 1nx7A13 ARG 68 HB2 -0.01 0.14 0.19 -0.04 1.90 2.17 1nx7A13 ARG 68 HG2 -0.21 -0.05 -0.01 -0.04 1.67 1.35 1nx7A13 ARG 68 HD2 -0.16 -0.01 -0.26 -0.04 3.22 2.75 1nx7A13 GLU 69 H 0.07 0.55 -0.21 -0.55 8.60 8.46 1nx7A13 GLU 69 HA 0.06 0.12 0.61 -0.75 4.29 4.32 1nx7A13 GLU 69 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1nx7A13 GLU 69 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 1nx7A13 GLU 69 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1nx7A13 GLU 69 HG2 0.03 0.17 -0.05 -0.04 2.34 2.45 1nx7A13 LEU 70 H 0.06 0.47 -0.09 -0.55 8.37 8.26 1nx7A13 LEU 70 HA -0.03 0.02 0.49 -0.75 4.35 4.08 1nx7A13 LEU 70 HB3 0.09 0.06 0.31 -0.04 1.64 2.06 1nx7A13 LEU 70 HG 0.04 0.04 -0.20 -0.04 1.64 1.47 1nx7A13 LEU 70 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1nx7A13 LEU 70 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.03 1nx7A13 LEU 70 HB2 0.05 -0.03 0.12 -0.04 1.64 1.74 1nx7A13 SER 71 H 0.11 0.64 -0.21 -0.55 8.46 8.46 1nx7A13 SER 71 HA 0.15 -0.05 0.16 -0.75 4.49 4.00 1nx7A13 SER 71 HB3 0.18 0.11 0.10 -0.04 3.93 4.27 1nx7A13 SER 71 HB2 0.04 -0.11 0.01 -0.04 3.95 3.85 1nx7A13 LYS 72 H 0.05 0.31 -0.63 -0.55 8.42 7.61 1nx7A13 LYS 72 HA -0.01 -0.01 0.33 -0.75 4.32 3.86 1nx7A13 LYS 72 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.73 1nx7A13 LYS 72 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1nx7A13 LYS 72 HD3 0.18 -0.03 -0.00 -0.04 1.68 1.79 1nx7A13 LYS 72 HE3 0.14 -0.04 -0.01 -0.04 2.99 3.03 1nx7A13 LYS 72 HB2 -0.05 0.09 0.06 -0.04 1.87 1.93 1nx7A13 LYS 72 HG2 0.06 0.16 0.11 -0.04 1.46 1.75 1nx7A13 LYS 72 HD2 0.06 -0.05 0.03 -0.04 1.69 1.69 1nx7A13 LYS 72 HE2 0.06 -0.05 0.00 -0.04 2.99 2.96 1nx7A13 THR 73 H -0.24 0.53 -0.24 -0.55 8.28 7.78 1nx7A13 THR 73 HA -0.26 0.03 0.36 -0.75 4.39 3.77 1nx7A13 THR 73 HB -0.47 -0.05 0.09 -0.04 4.32 3.85 1nx7A13 THR 73 HG23 -0.21 0.01 0.10 -0.04 1.22 1.08 1nx7A13 PHE 74 H -0.29 0.56 -0.42 -0.55 8.34 7.64 1nx7A13 PHE 74 HA -0.10 0.13 0.63 -0.75 4.62 4.52 1nx7A13 PHE 74 HB3 -0.03 -0.22 0.07 -0.04 3.06 2.83 1nx7A13 PHE 74 HD2 -0.16 0.05 -0.05 -0.04 7.28 7.08 1nx7A13 PHE 74 HE2 -0.45 -0.00 -0.11 -0.04 7.38 6.78 1nx7A13 PHE 74 HZ 0.09 0.01 -0.07 -0.04 7.32 7.31 1nx7A13 PHE 74 HB2 0.02 0.15 0.04 -0.04 3.15 3.32 1nx7A13 ILE 75 H -0.29 0.56 -0.13 -0.55 8.25 7.85 1nx7A13 ILE 75 HA -0.64 0.12 0.70 -0.75 4.18 3.61 1nx7A13 ILE 75 HB -0.31 0.11 0.19 -0.04 1.89 1.83 1nx7A13 ILE 75 HG13 -0.84 0.01 0.00 -0.04 1.21 0.35 1nx7A13 ILE 75 HG23 -0.33 -0.03 -0.06 -0.04 0.93 0.47 1nx7A13 ILE 75 HD13 -0.16 0.00 0.05 -0.04 0.88 0.73 1nx7A13 ILE 75 HG12 -1.23 -0.08 -0.08 -0.04 1.49 0.05 1nx7A13 ILE 76 H -0.38 0.55 0.50 -0.55 8.25 8.37 1nx7A13 ILE 76 HA -0.25 0.21 0.81 -0.75 4.18 4.19 1nx7A13 ILE 76 HB -0.33 -0.02 0.05 -0.04 1.89 1.55 1nx7A13 ILE 76 HG13 -0.53 -0.02 -0.24 -0.04 1.21 0.38 1nx7A13 ILE 76 HG23 -0.18 0.02 -0.07 -0.04 0.93 0.66 1nx7A13 ILE 76 HD13 -1.80 -0.03 -0.12 -0.04 0.88 -1.11 1nx7A13 ILE 76 HG12 -0.54 0.12 0.00 -0.04 1.49 1.04 1nx7A13 GLY 77 H -0.37 0.25 0.34 -0.55 8.43 8.10 1nx7A13 GLY 77 HA2 -0.55 -0.11 0.57 -0.51 4.01 3.41 1nx7A13 GLY 77 HA3 -0.84 0.15 0.53 -0.51 4.01 3.33 1nx7A13 GLU 78 H -0.41 0.50 0.41 -0.55 8.60 8.55 1nx7A13 GLU 78 HA -0.03 0.11 0.78 -0.75 4.29 4.39 1nx7A13 GLU 78 HB3 0.28 0.00 0.02 -0.04 1.99 2.25 1nx7A13 GLU 78 HG3 -0.30 -0.11 -0.50 -0.04 2.34 1.39 1nx7A13 GLU 78 HB2 -0.07 0.01 -0.15 -0.04 2.09 1.83 1nx7A13 GLU 78 HG2 -0.09 0.06 -0.03 -0.04 2.34 2.23 1nx7A13 LEU 79 H -0.10 0.59 0.23 -0.55 8.37 8.55 1nx7A13 LEU 79 HA -0.12 0.17 0.26 -0.75 4.35 3.91 1nx7A13 LEU 79 HB3 -2.11 -0.01 0.11 -0.04 1.64 -0.41 1nx7A13 LEU 79 HG -0.22 0.05 -0.00 -0.04 1.64 1.43 1nx7A13 LEU 79 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1nx7A13 LEU 79 HD23 -0.13 0.01 0.03 -0.04 0.89 0.76 1nx7A13 LEU 79 HB2 -0.53 0.02 0.26 -0.04 1.64 1.35 1nx7A13 HIS 80 H 0.12 0.52 0.08 -0.55 8.41 8.59 1nx7A13 HIS 80 HA 0.10 0.14 0.35 -0.75 4.63 4.47 1nx7A13 HIS 80 HB3 0.00 -0.18 0.07 -0.04 3.20 3.05 1nx7A13 HIS 80 HD2 0.12 0.17 -0.08 -0.04 6.97 7.13 1nx7A13 HIS 80 HE1 0.02 0.05 -0.03 -0.04 7.75 7.74 1nx7A13 HIS 80 HB2 0.06 0.01 -0.27 -0.04 3.26 3.02 1nx7A13 PRO 81 HA 0.01 0.14 0.25 -0.51 4.44 4.33 1nx7A13 PRO 81 HB3 -0.14 0.06 0.13 -0.04 2.02 2.02 1nx7A13 PRO 81 HG3 -0.33 0.06 0.07 -0.04 2.03 1.79 1nx7A13 PRO 81 HD3 -0.41 0.21 0.21 -0.04 3.65 3.62 1nx7A13 PRO 81 HB2 -0.11 0.04 0.07 -0.04 2.28 2.24 1nx7A13 PRO 81 HG2 -0.35 0.02 0.02 -0.04 2.03 1.68 1nx7A13 PRO 81 HD2 -1.06 0.05 0.19 -0.04 3.68 2.81 1nx7A13 ASP 82 H 0.05 -0.03 -0.91 -0.55 8.40 6.96 1nx7A13 ASP 82 HA 0.06 0.20 0.69 -0.75 4.63 4.82 1nx7A13 ASP 82 HB3 0.30 -0.02 -0.06 -0.04 2.70 2.88 1nx7A13 ASP 82 HB2 0.24 -0.01 -0.03 -0.04 2.71 2.87 1nx7A13 ASP 83 H 0.10 0.42 -0.12 -0.55 8.40 8.25 1nx7A13 ASP 83 HA 0.05 0.11 0.31 -0.75 4.63 4.34 1nx7A13 ASP 83 HB3 0.01 0.16 0.14 -0.04 2.70 2.96 1nx7A13 ASP 83 HB2 0.11 -0.11 0.09 -0.04 2.71 2.75 1nx7A13 ARG 84 H 0.04 0.03 -0.86 -0.55 8.46 7.12 1nx7A13 ARG 84 HA 0.07 0.07 -0.07 -0.75 4.34 3.66 1nx7A13 ARG 84 HB3 0.10 -0.00 -0.06 -0.04 1.80 1.79 1nx7A13 ARG 84 HG3 0.07 -0.05 -0.25 -0.04 1.67 1.40 1nx7A13 ARG 84 HD3 0.12 -0.04 -0.03 -0.04 3.22 3.24 1nx7A13 ARG 84 HB2 0.06 0.08 -0.14 -0.04 1.90 1.87 1nx7A13 ARG 84 HG2 0.25 -0.03 -0.10 -0.04 1.67 1.75 1nx7A13 ARG 84 HD2 0.07 0.15 0.02 -0.04 3.22 3.42