============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 65.509 172.992 102.041 -99.200 -91.000 HIS 30 0.900 48.879 188.814 111.434 -99.200 -91.000 HIS 34 0.900 45.307 189.074 112.951 -99.200 -91.000 PHE 35 1.000 44.576 194.626 107.992 -99.200 -91.000 TRP 53 1.040 62.277 185.529 99.366 -99.200 -91.000 TRP6 53 1.020 63.142 183.633 98.263 -99.200 -91.000 PHE 71 1.000 41.734 199.838 98.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qa4X1 GLU 7 HA 0.25 -0.06 0.30 -0.75 4.29 4.03 2qa4X1 GLU 7 HB2 0.11 -0.12 0.20 -0.04 2.09 2.23 2qa4X1 GLU 7 HB3 0.06 -0.06 0.07 -0.04 1.99 2.03 2qa4X1 GLU 7 HG2 0.08 -0.03 -0.13 -0.04 2.34 2.22 2qa4X1 GLU 7 HG3 0.11 0.56 0.30 -0.04 2.34 3.27 2qa4X1 ARG 8 H 0.20 0.57 0.30 -0.55 8.46 8.98 2qa4X1 ARG 8 HA 0.06 0.03 0.37 -0.75 4.34 4.04 2qa4X1 ARG 8 HB2 0.03 -0.06 0.21 -0.04 1.90 2.04 2qa4X1 ARG 8 HB3 0.01 0.23 -0.14 -0.04 1.80 1.86 2qa4X1 ARG 8 HG2 0.30 -0.06 -0.26 -0.04 1.67 1.62 2qa4X1 ARG 8 HG3 0.15 -0.01 -0.36 -0.04 1.67 1.42 2qa4X1 ARG 8 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 2qa4X1 ARG 8 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2qa4X1 VAL 9 H 0.06 0.22 0.19 -0.55 8.24 8.17 2qa4X1 VAL 9 HA 0.07 0.21 1.11 -0.75 4.13 4.77 2qa4X1 VAL 9 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 2qa4X1 VAL 9 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2qa4X1 VAL 9 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 2qa4X1 VAL 10 H 0.04 0.63 0.36 -0.55 8.24 8.73 2qa4X1 VAL 10 HA 0.03 0.25 1.09 -0.75 4.13 4.74 2qa4X1 VAL 10 HB 0.02 -0.03 -0.08 -0.04 2.12 2.00 2qa4X1 VAL 10 HG13 0.04 0.01 0.01 -0.04 0.97 0.98 2qa4X1 VAL 10 HG23 0.26 0.04 -0.28 -0.04 0.95 0.93 2qa4X1 THR 11 H -0.04 0.22 0.12 -0.55 8.28 8.04 2qa4X1 THR 11 HA -0.06 0.18 0.84 -0.75 4.39 4.60 2qa4X1 THR 11 HB -0.03 0.02 0.16 -0.04 4.32 4.42 2qa4X1 THR 11 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.01 2qa4X1 ILE 12 H -0.13 0.71 0.25 -0.55 8.25 8.53 2qa4X1 ILE 12 HA -0.43 0.17 0.66 -0.75 4.18 3.83 2qa4X1 ILE 12 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 2qa4X1 ILE 12 HG12 -0.20 0.02 -0.06 -0.04 1.49 1.20 2qa4X1 ILE 12 HG13 -0.15 -0.04 -0.06 -0.04 1.21 0.93 2qa4X1 ILE 12 HG23 -0.14 -0.01 -0.24 -0.04 0.93 0.50 2qa4X1 ILE 12 HD13 -0.66 0.01 -0.12 -0.04 0.88 0.08 2qa4X1 PRO 13 HA -0.02 0.19 0.80 -0.51 4.44 4.90 2qa4X1 PRO 13 HB2 0.02 -0.06 0.11 -0.04 2.28 2.30 2qa4X1 PRO 13 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2qa4X1 PRO 13 HG2 0.07 -0.03 0.22 -0.04 2.03 2.25 2qa4X1 PRO 13 HG3 0.08 0.06 0.13 -0.04 2.03 2.25 2qa4X1 PRO 13 HD2 -0.07 0.05 0.27 -0.04 3.68 3.89 2qa4X1 PRO 13 HD3 -0.04 0.40 0.28 -0.04 3.65 4.25 2qa4X1 LEU 14 H -0.02 0.71 0.07 -0.55 8.37 8.58 2qa4X1 LEU 14 HA -0.01 0.09 0.79 -0.75 4.35 4.47 2qa4X1 LEU 14 HB2 -0.03 0.21 0.12 -0.04 1.64 1.90 2qa4X1 LEU 14 HB3 -0.03 -0.08 0.10 -0.04 1.64 1.59 2qa4X1 LEU 14 HG -0.03 0.07 -0.34 -0.04 1.64 1.29 2qa4X1 LEU 14 HD13 -0.03 0.08 -0.10 -0.04 0.93 0.84 2qa4X1 LEU 14 HD23 -0.02 -0.02 -0.35 -0.04 0.89 0.46 2qa4X1 ARG 15 H 0.00 0.22 -0.35 -0.55 8.46 7.78 2qa4X1 ARG 15 HA -0.01 0.23 0.84 -0.75 4.34 4.64 2qa4X1 ARG 15 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 2qa4X1 ARG 15 HB3 -0.00 0.05 0.05 -0.04 1.80 1.86 2qa4X1 ARG 15 HG2 0.01 0.01 -0.02 -0.04 1.67 1.62 2qa4X1 ARG 15 HG3 0.01 0.01 -0.20 -0.04 1.67 1.45 2qa4X1 ARG 15 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2qa4X1 ARG 15 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 2qa4X1 ASP 16 H 0.01 0.19 -0.08 -0.55 8.40 7.97 2qa4X1 ASP 16 HA 0.00 0.19 0.70 -0.75 4.63 4.77 2qa4X1 ASP 16 HB2 0.02 0.04 0.06 -0.04 2.71 2.78 2qa4X1 ASP 16 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2qa4X1 ALA 17 H -0.01 0.15 -0.66 -0.55 8.40 7.33 2qa4X1 ALA 17 HA -0.02 0.11 0.55 -0.75 4.34 4.23 2qa4X1 ALA 17 HB3 -0.04 0.07 -0.02 -0.04 1.41 1.38 2qa4X1 ARG 18 H -0.01 0.20 -0.28 -0.55 8.46 7.81 2qa4X1 ARG 18 HA -0.02 0.11 0.37 -0.75 4.34 4.05 2qa4X1 ARG 18 HB2 -0.01 0.07 0.02 -0.04 1.90 1.93 2qa4X1 ARG 18 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 2qa4X1 ARG 18 HG2 -0.02 0.01 0.06 -0.04 1.67 1.69 2qa4X1 ARG 18 HG3 -0.01 -0.01 0.12 -0.04 1.67 1.73 2qa4X1 ARG 18 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.19 2qa4X1 ARG 18 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 2qa4X1 ALA 19 H -0.01 0.05 -0.86 -0.55 8.40 7.04 2qa4X1 ALA 19 HA -0.00 0.08 0.48 -0.75 4.34 4.14 2qa4X1 ALA 19 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2qa4X1 GLU 20 H -0.01 0.28 -0.26 -0.55 8.60 8.06 2qa4X1 GLU 20 HA -0.00 0.11 0.66 -0.75 4.29 4.31 2qa4X1 GLU 20 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 2qa4X1 GLU 20 HB3 -0.03 0.11 0.03 -0.04 1.99 2.06 2qa4X1 GLU 20 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 2qa4X1 GLU 20 HG3 -0.04 0.05 -0.13 -0.04 2.34 2.18 2qa4X1 PRO 21 HA 0.06 0.00 0.39 -0.51 4.44 4.39 2qa4X1 PRO 21 HB2 0.04 -0.03 0.07 -0.04 2.28 2.31 2qa4X1 PRO 21 HB3 0.26 0.00 0.05 -0.04 2.02 2.29 2qa4X1 PRO 21 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2qa4X1 PRO 21 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2qa4X1 PRO 21 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2qa4X1 PRO 21 HD3 0.02 0.27 0.15 -0.04 3.65 4.05 2qa4X1 ASN 22 H 0.05 0.15 0.17 -0.55 8.53 8.36 2qa4X1 ASN 22 HA -0.01 0.19 0.39 -0.75 4.76 4.56 2qa4X1 ASN 22 HB2 0.03 -0.07 0.14 -0.04 2.88 2.94 2qa4X1 ASN 22 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2qa4X1 ASN 22 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 2qa4X1 ASN 22 HD22 0.01 -0.06 0.07 -0.04 7.74 7.72 2qa4X1 HIS 23 H 0.35 0.07 -0.30 -0.55 8.41 7.98 2qa4X1 HIS 23 HA -0.05 0.06 0.40 -0.75 4.63 4.29 2qa4X1 HIS 23 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.31 2qa4X1 HIS 23 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 2qa4X1 HIS 23 HD2 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2qa4X1 HIS 23 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2qa4X1 LYS 24 H -0.18 0.75 -0.42 -0.55 8.42 8.02 2qa4X1 LYS 24 HA -0.27 0.10 0.82 -0.75 4.32 4.21 2qa4X1 LYS 24 HB2 -0.21 0.16 -0.01 -0.04 1.87 1.77 2qa4X1 LYS 24 HB3 -0.19 -0.11 0.14 -0.04 1.79 1.59 2qa4X1 LYS 24 HG2 -0.62 0.04 -0.19 -0.04 1.46 0.64 2qa4X1 LYS 24 HG3 -1.28 -0.07 -0.21 -0.04 1.46 -0.14 2qa4X1 LYS 24 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.46 2qa4X1 LYS 24 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 2qa4X1 LYS 24 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.83 2qa4X1 LYS 24 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2qa4X1 ARG 25 H -0.16 0.40 -0.12 -0.55 8.46 8.03 2qa4X1 ARG 25 HA -0.11 0.05 0.28 -0.75 4.34 3.80 2qa4X1 ARG 25 HB2 -0.14 0.12 0.19 -0.04 1.90 2.03 2qa4X1 ARG 25 HB3 -0.12 -0.08 -0.11 -0.04 1.80 1.44 2qa4X1 ARG 25 HG2 -0.06 0.04 -0.08 -0.04 1.67 1.53 2qa4X1 ARG 25 HG3 -0.06 -0.07 0.09 -0.04 1.67 1.58 2qa4X1 ARG 25 HD2 -0.03 -0.11 0.08 -0.04 3.22 3.11 2qa4X1 ARG 25 HD3 -0.06 0.43 0.23 -0.04 3.22 3.78 2qa4X1 ALA 26 H -0.40 0.66 -0.05 -0.55 8.40 8.07 2qa4X1 ALA 26 HA -0.35 0.06 0.25 -0.75 4.34 3.55 2qa4X1 ALA 26 HB3 -1.38 0.01 -0.03 -0.04 1.41 -0.03 2qa4X1 ASP 27 H -0.25 0.15 -0.15 -0.55 8.40 7.61 2qa4X1 ASP 27 HA 0.19 0.01 0.29 -0.75 4.63 4.37 2qa4X1 ASP 27 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2qa4X1 ASP 27 HB3 0.08 -0.01 0.03 -0.04 2.70 2.76 2qa4X1 LYS 28 H -0.06 0.39 -0.24 -0.55 8.42 7.95 2qa4X1 LYS 28 HA -0.00 -0.02 0.22 -0.75 4.32 3.76 2qa4X1 LYS 28 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 2qa4X1 LYS 28 HB3 -0.05 0.20 0.09 -0.04 1.79 1.99 2qa4X1 LYS 28 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 2qa4X1 LYS 28 HG3 -0.01 -0.07 -0.21 -0.04 1.46 1.12 2qa4X1 LYS 28 HD2 0.00 -0.09 0.08 -0.04 1.69 1.64 2qa4X1 LYS 28 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2qa4X1 LYS 28 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2qa4X1 LYS 28 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 2qa4X1 ALA 29 H -0.06 0.55 -0.20 -0.55 8.40 8.14 2qa4X1 ALA 29 HA -0.01 -0.06 0.42 -0.75 4.34 3.93 2qa4X1 ALA 29 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2qa4X1 MET 30 H 0.04 0.62 -0.06 -0.55 8.47 8.52 2qa4X1 MET 30 HA 0.06 -0.06 0.27 -0.75 4.52 4.03 2qa4X1 MET 30 HB2 0.17 0.11 0.09 -0.04 2.15 2.49 2qa4X1 MET 30 HB3 0.10 0.04 -0.07 -0.04 2.03 2.06 2qa4X1 MET 30 HG2 0.15 -0.02 -0.03 -0.04 2.63 2.69 2qa4X1 MET 30 HG3 0.07 -0.04 0.03 -0.04 2.56 2.58 2qa4X1 MET 30 HE3 0.43 0.01 -0.01 -0.04 2.10 2.48 2qa4X1 ILE 31 H 0.03 0.37 -0.82 -0.55 8.25 7.28 2qa4X1 ILE 31 HA 0.03 0.07 0.64 -0.75 4.18 4.16 2qa4X1 ILE 31 HB 0.02 0.29 0.19 -0.04 1.89 2.35 2qa4X1 ILE 31 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.38 2qa4X1 ILE 31 HG13 0.04 0.05 -0.15 -0.04 1.21 1.10 2qa4X1 ILE 31 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 2qa4X1 ILE 31 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 2qa4X1 LEU 32 H 0.02 0.47 0.14 -0.55 8.37 8.45 2qa4X1 LEU 32 HA 0.05 -0.01 0.29 -0.75 4.35 3.92 2qa4X1 LEU 32 HB2 0.02 0.06 0.15 -0.04 1.64 1.82 2qa4X1 LEU 32 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2qa4X1 LEU 32 HG 0.01 0.20 0.06 -0.04 1.64 1.87 2qa4X1 LEU 32 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 2qa4X1 LEU 32 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 2qa4X1 ILE 33 H 0.02 0.75 -0.10 -0.55 8.25 8.37 2qa4X1 ILE 33 HA -0.01 -0.02 0.20 -0.75 4.18 3.61 2qa4X1 ILE 33 HB 0.02 0.07 -0.03 -0.04 1.89 1.91 2qa4X1 ILE 33 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.30 2qa4X1 ILE 33 HG13 -0.00 0.10 -0.08 -0.04 1.21 1.19 2qa4X1 ILE 33 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2qa4X1 ILE 33 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.67 2qa4X1 ARG 34 H 0.03 0.31 -0.48 -0.55 8.46 7.77 2qa4X1 ARG 34 HA 0.01 -0.05 0.25 -0.75 4.34 3.79 2qa4X1 ARG 34 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2qa4X1 ARG 34 HB3 0.02 0.21 0.19 -0.04 1.80 2.18 2qa4X1 ARG 34 HG2 0.02 -0.08 -0.29 -0.04 1.67 1.28 2qa4X1 ARG 34 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2qa4X1 ARG 34 HD2 0.01 -0.03 0.03 -0.04 3.22 3.20 2qa4X1 ARG 34 HD3 0.01 0.07 0.06 -0.04 3.22 3.32 2qa4X1 GLU 35 H 0.05 0.70 -0.02 -0.55 8.60 8.78 2qa4X1 GLU 35 HA 0.04 -0.04 0.34 -0.75 4.29 3.87 2qa4X1 GLU 35 HB2 0.06 0.08 0.10 -0.04 2.09 2.30 2qa4X1 GLU 35 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.93 2qa4X1 GLU 35 HG2 0.02 -0.08 0.00 -0.04 2.34 2.25 2qa4X1 GLU 35 HG3 0.03 0.27 -0.13 -0.04 2.34 2.47 2qa4X1 HIS 36 H 0.18 0.68 -0.27 -0.55 8.41 8.46 2qa4X1 HIS 36 HA 0.16 0.04 0.49 -0.75 4.63 4.57 2qa4X1 HIS 36 HB2 0.07 0.03 0.02 -0.04 3.26 3.34 2qa4X1 HIS 36 HB3 0.05 0.10 0.11 -0.04 3.20 3.42 2qa4X1 HIS 36 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 2qa4X1 HIS 36 HE1 -0.38 -0.02 -0.11 -0.04 7.75 7.19 2qa4X1 LEU 37 H 0.19 0.53 -0.00 -0.55 8.37 8.54 2qa4X1 LEU 37 HA 0.25 0.01 0.26 -0.75 4.35 4.10 2qa4X1 LEU 37 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 2qa4X1 LEU 37 HB3 -0.26 -0.04 -0.09 -0.04 1.64 1.21 2qa4X1 LEU 37 HG 0.01 0.26 0.06 -0.04 1.64 1.92 2qa4X1 LEU 37 HD13 -0.10 -0.03 -0.20 -0.04 0.93 0.56 2qa4X1 LEU 37 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.54 2qa4X1 ALA 38 H 0.06 0.67 -0.19 -0.55 8.40 8.39 2qa4X1 ALA 38 HA 0.06 -0.09 0.05 -0.75 4.34 3.60 2qa4X1 ALA 38 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 2qa4X1 LYS 39 H 0.06 0.34 -0.67 -0.55 8.42 7.60 2qa4X1 LYS 39 HA -0.05 0.08 0.67 -0.75 4.32 4.26 2qa4X1 LYS 39 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.85 2qa4X1 LYS 39 HB3 -0.13 0.17 0.27 -0.04 1.79 2.05 2qa4X1 LYS 39 HG2 -0.66 0.01 -0.32 -0.04 1.46 0.45 2qa4X1 LYS 39 HG3 -0.22 -0.05 0.02 -0.04 1.46 1.18 2qa4X1 LYS 39 HD2 -0.20 0.01 0.02 -0.04 1.69 1.48 2qa4X1 LYS 39 HD3 -0.37 -0.04 -0.02 -0.04 1.68 1.21 2qa4X1 LYS 39 HE2 -0.11 0.00 0.02 -0.04 2.99 2.86 2qa4X1 LYS 39 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.87 2qa4X1 HIS 40 H 0.17 0.63 0.11 -0.55 8.41 8.78 2qa4X1 HIS 40 HA -0.00 0.09 0.54 -0.75 4.63 4.50 2qa4X1 HIS 40 HB2 0.31 0.00 -0.00 -0.04 3.26 3.53 2qa4X1 HIS 40 HB3 0.09 -0.04 0.07 -0.04 3.20 3.28 2qa4X1 HIS 40 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.90 2qa4X1 HIS 40 HE1 -0.44 -0.03 0.00 -0.04 7.75 7.24 2qa4X1 PHE 41 H 0.34 0.47 -0.34 -0.55 8.34 8.26 2qa4X1 PHE 41 HA 0.05 0.19 0.79 -0.75 4.62 4.89 2qa4X1 PHE 41 HB2 0.05 0.04 -0.14 -0.04 3.15 3.06 2qa4X1 PHE 41 HB3 0.04 -0.04 0.01 -0.04 3.06 3.02 2qa4X1 PHE 41 HD2 0.10 -0.03 -0.34 -0.04 7.28 6.97 2qa4X1 PHE 41 HE2 0.08 -0.03 -0.26 -0.04 7.38 7.13 2qa4X1 PHE 41 HZ 0.05 -0.03 -0.22 -0.04 7.32 7.08 2qa4X1 SER 42 H 0.07 0.26 -0.44 -0.55 8.46 7.80 2qa4X1 SER 42 HA 0.01 0.16 0.31 -0.75 4.49 4.22 2qa4X1 SER 42 HB2 0.01 0.04 -0.09 -0.04 3.95 3.87 2qa4X1 SER 42 HB3 -0.00 -0.06 0.16 -0.04 3.93 3.99 2qa4X1 VAL 43 H 0.08 0.05 -0.37 -0.55 8.24 7.45 2qa4X1 VAL 43 HA 0.02 0.20 0.71 -0.75 4.13 4.30 2qa4X1 VAL 43 HB 0.03 -0.11 -0.17 -0.04 2.12 1.83 2qa4X1 VAL 43 HG13 -0.01 -0.10 0.11 -0.04 0.97 0.92 2qa4X1 VAL 43 HG23 0.07 0.04 -0.32 -0.04 0.95 0.71 2qa4X1 ASP 44 H -0.00 0.19 0.18 -0.55 8.40 8.22 2qa4X1 ASP 44 HA 0.00 0.27 0.94 -0.75 4.63 5.09 2qa4X1 ASP 44 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2qa4X1 ASP 44 HB3 -0.01 -0.14 0.04 -0.04 2.70 2.55 2qa4X1 GLU 45 H 0.00 0.24 0.13 -0.55 8.60 8.43 2qa4X1 GLU 45 HA 0.00 0.07 0.27 -0.75 4.29 3.88 2qa4X1 GLU 45 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 2qa4X1 GLU 45 HB3 0.01 0.04 0.07 -0.04 1.99 2.06 2qa4X1 GLU 45 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 2qa4X1 GLU 45 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 2qa4X1 ASP 46 H -0.01 -0.03 -0.71 -0.55 8.40 7.10 2qa4X1 ASP 46 HA -0.01 0.15 0.53 -0.75 4.63 4.55 2qa4X1 ASP 46 HB2 -0.01 0.02 -0.09 -0.04 2.71 2.59 2qa4X1 ASP 46 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 2qa4X1 ALA 47 H -0.02 0.53 0.02 -0.55 8.40 8.39 2qa4X1 ALA 47 HA -0.04 0.10 0.68 -0.75 4.34 4.32 2qa4X1 ALA 47 HB3 -0.04 -0.03 0.20 -0.04 1.41 1.49 2qa4X1 VAL 48 H -0.02 0.19 -0.07 -0.55 8.24 7.79 2qa4X1 VAL 48 HA -0.05 0.01 0.39 -0.75 4.13 3.72 2qa4X1 VAL 48 HB -0.02 0.08 0.06 -0.04 2.12 2.20 2qa4X1 VAL 48 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.63 2qa4X1 VAL 48 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 2qa4X1 ARG 49 H -0.05 0.56 0.35 -0.55 8.46 8.77 2qa4X1 ARG 49 HA -0.02 0.17 1.01 -0.75 4.34 4.75 2qa4X1 ARG 49 HB2 -0.02 0.06 0.06 -0.04 1.90 1.97 2qa4X1 ARG 49 HB3 -0.02 0.02 0.27 -0.04 1.80 2.03 2qa4X1 ARG 49 HG2 -0.01 -0.09 -0.52 -0.04 1.67 1.01 2qa4X1 ARG 49 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.60 2qa4X1 ARG 49 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 2qa4X1 ARG 49 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2qa4X1 LEU 50 H -0.01 0.20 0.10 -0.55 8.37 8.11 2qa4X1 LEU 50 HA -0.02 0.04 0.55 -0.75 4.35 4.17 2qa4X1 LEU 50 HB2 -0.00 0.00 -0.04 -0.04 1.64 1.56 2qa4X1 LEU 50 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 2qa4X1 LEU 50 HG -0.01 0.08 -0.04 -0.04 1.64 1.63 2qa4X1 LEU 50 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2qa4X1 LEU 50 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.49 2qa4X1 ASP 51 H -0.01 0.09 0.07 -0.55 8.40 8.00 2qa4X1 ASP 51 HA -0.01 0.23 0.73 -0.75 4.63 4.83 2qa4X1 ASP 51 HB2 0.00 0.38 0.35 -0.04 2.71 3.40 2qa4X1 ASP 51 HB3 -0.00 -0.20 0.32 -0.04 2.70 2.78 2qa4X1 PRO 52 HA -0.02 0.08 0.49 -0.51 4.44 4.48 2qa4X1 PRO 52 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2qa4X1 PRO 52 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 2qa4X1 PRO 52 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 2qa4X1 PRO 52 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 2qa4X1 PRO 52 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 2qa4X1 PRO 52 HD3 -0.01 0.35 0.29 -0.04 3.65 4.23 2qa4X1 SER 53 H -0.00 0.12 -0.44 -0.55 8.46 7.59 2qa4X1 SER 53 HA 0.01 0.16 0.49 -0.75 4.49 4.39 2qa4X1 SER 53 HB2 0.01 0.07 0.07 -0.04 3.95 4.05 2qa4X1 SER 53 HB3 0.00 0.07 0.08 -0.04 3.93 4.05 2qa4X1 ILE 54 H 0.01 0.39 -0.15 -0.55 8.25 7.96 2qa4X1 ILE 54 HA 0.02 0.09 0.46 -0.75 4.18 3.99 2qa4X1 ILE 54 HB 0.01 0.22 0.06 -0.04 1.89 2.14 2qa4X1 ILE 54 HG12 -0.00 0.05 -0.14 -0.04 1.49 1.36 2qa4X1 ILE 54 HG13 -0.00 -0.16 0.03 -0.04 1.21 1.03 2qa4X1 ILE 54 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2qa4X1 ILE 54 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2qa4X1 ASN 55 H 0.02 0.07 -0.38 -0.55 8.53 7.70 2qa4X1 ASN 55 HA 0.14 0.07 0.34 -0.75 4.76 4.55 2qa4X1 ASN 55 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 2qa4X1 ASN 55 HB3 -0.04 0.19 0.21 -0.04 2.79 3.11 2qa4X1 ASN 55 HD21 -0.51 -0.00 -0.06 -0.04 7.03 6.42 2qa4X1 ASN 55 HD22 -0.20 0.03 -0.05 -0.04 7.74 7.47 2qa4X1 GLU 56 H 0.02 0.61 -0.03 -0.55 8.60 8.66 2qa4X1 GLU 56 HA 0.09 0.03 0.13 -0.75 4.29 3.78 2qa4X1 GLU 56 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 2qa4X1 GLU 56 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 2qa4X1 GLU 56 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2qa4X1 GLU 56 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26 2qa4X1 ALA 57 H 0.07 0.16 -0.89 -0.55 8.40 7.19 2qa4X1 ALA 57 HA 0.04 0.05 0.60 -0.75 4.34 4.28 2qa4X1 ALA 57 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2qa4X1 ALA 58 H 0.10 0.47 0.09 -0.55 8.40 8.52 2qa4X1 ALA 58 HA -0.00 0.04 0.40 -0.75 4.34 4.03 2qa4X1 ALA 58 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2qa4X1 TRP 59 H 0.38 0.48 -0.24 -0.55 7.97 8.04 2qa4X1 TRP 59 HA -0.01 0.21 0.42 -0.75 4.62 4.49 2qa4X1 TRP 59 HB2 -0.01 0.03 -0.13 -0.04 3.23 3.08 2qa4X1 TRP 59 HB3 -0.01 -0.07 0.00 -0.04 3.23 3.11 2qa4X1 TRP 59 HD1 -0.01 0.15 -0.03 -0.04 7.22 7.29 2qa4X1 TRP 59 HE1 -0.01 0.00 -0.17 -0.04 10.20 9.98 2qa4X1 TRP 59 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.45 2qa4X1 TRP 59 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.30 2qa4X1 TRP 59 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.06 2qa4X1 TRP 59 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 2qa4X1 ALA 60 H 0.10 0.43 -0.71 -0.55 8.40 7.67 2qa4X1 ALA 60 HA 0.08 -0.01 0.42 -0.75 4.34 4.08 2qa4X1 ALA 60 HB3 0.04 -0.01 0.20 -0.04 1.41 1.59 2qa4X1 ARG 61 H 0.00 0.30 -0.12 -0.55 8.46 8.09 2qa4X1 ARG 61 HA 0.02 0.13 0.87 -0.75 4.34 4.60 2qa4X1 ARG 61 HB2 -0.02 0.17 0.14 -0.04 1.90 2.14 2qa4X1 ARG 61 HB3 -0.01 -0.10 0.21 -0.04 1.80 1.85 2qa4X1 ARG 61 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 2qa4X1 ARG 61 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.50 2qa4X1 ARG 61 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2qa4X1 ARG 61 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2qa4X1 GLY 62 H 0.06 0.41 -0.31 -0.55 8.43 8.04 2qa4X1 GLY 62 HA2 0.08 0.03 0.36 -0.51 4.01 3.96 2qa4X1 GLY 62 HA3 -0.00 -0.01 0.48 -0.51 4.01 3.96 2qa4X1 ARG 63 H -0.06 0.12 0.17 -0.55 8.46 8.14 2qa4X1 ARG 63 HA -0.85 0.09 0.39 -0.75 4.34 3.21 2qa4X1 ARG 63 HB2 -0.19 -0.01 0.13 -0.04 1.90 1.78 2qa4X1 ARG 63 HB3 -0.12 0.03 0.15 -0.04 1.80 1.83 2qa4X1 ARG 63 HG2 -0.27 0.19 -0.03 -0.04 1.67 1.52 2qa4X1 ARG 63 HG3 -0.66 -0.18 0.09 -0.04 1.67 0.87 2qa4X1 ARG 63 HD2 0.15 -0.04 0.05 -0.04 3.22 3.34 2qa4X1 ARG 63 HD3 0.00 0.04 0.09 -0.04 3.22 3.31 2qa4X1 ALA 64 H -0.12 0.02 -0.21 -0.55 8.40 7.54 2qa4X1 ALA 64 HA -0.13 0.21 0.87 -0.75 4.34 4.54 2qa4X1 ALA 64 HB3 -0.03 -0.04 -0.01 -0.04 1.41 1.29 2qa4X1 ASN 65 H -0.10 0.30 -0.09 -0.55 8.53 8.10 2qa4X1 ASN 65 HA -0.06 0.11 0.94 -0.75 4.76 4.99 2qa4X1 ASN 65 HB2 -0.04 0.40 0.28 -0.04 2.88 3.49 2qa4X1 ASN 65 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.66 2qa4X1 ASN 65 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.88 2qa4X1 ASN 65 HD22 -0.03 0.04 0.02 -0.04 7.74 7.73 2qa4X1 THR 66 H -0.06 0.20 0.06 -0.55 8.28 7.93 2qa4X1 THR 66 HA -0.07 0.34 1.07 -0.75 4.39 4.97 2qa4X1 THR 66 HB -0.09 -0.06 -0.10 -0.04 4.32 4.02 2qa4X1 THR 66 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 2qa4X1 PRO 67 HA -0.02 -0.04 0.55 -0.51 4.44 4.42 2qa4X1 PRO 67 HB2 -0.02 0.19 0.11 -0.04 2.28 2.52 2qa4X1 PRO 67 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.09 2qa4X1 PRO 67 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 2qa4X1 PRO 67 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2qa4X1 PRO 67 HD2 -0.04 0.21 0.32 -0.04 3.68 4.12 2qa4X1 PRO 67 HD3 -0.02 0.12 0.13 -0.04 3.65 3.84 2qa4X1 SER 68 H -0.02 0.08 0.20 -0.55 8.46 8.17 2qa4X1 SER 68 HA -0.02 0.18 0.39 -0.75 4.49 4.29 2qa4X1 SER 68 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.85 2qa4X1 SER 68 HB3 -0.01 0.06 0.10 -0.04 3.93 4.03 2qa4X1 LYS 69 H -0.02 0.17 -0.10 -0.55 8.42 7.92 2qa4X1 LYS 69 HA -0.03 0.22 0.85 -0.75 4.32 4.61 2qa4X1 LYS 69 HB2 -0.02 -0.02 -0.17 -0.04 1.87 1.62 2qa4X1 LYS 69 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 2qa4X1 LYS 69 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.24 2qa4X1 LYS 69 HG3 -0.01 -0.09 -0.15 -0.04 1.46 1.17 2qa4X1 LYS 69 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2qa4X1 LYS 69 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 2qa4X1 LYS 69 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.90 2qa4X1 LYS 69 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2qa4X1 ILE 70 H -0.05 0.30 0.07 -0.55 8.25 8.03 2qa4X1 ILE 70 HA -0.02 0.01 0.47 -0.75 4.18 3.89 2qa4X1 ILE 70 HB -0.02 0.21 -0.17 -0.04 1.89 1.86 2qa4X1 ILE 70 HG12 -0.02 0.06 -0.18 -0.04 1.49 1.31 2qa4X1 ILE 70 HG13 -0.01 -0.02 0.11 -0.04 1.21 1.24 2qa4X1 ILE 70 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 2qa4X1 ILE 70 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 2qa4X1 ARG 71 H -0.02 0.13 0.13 -0.55 8.46 8.15 2qa4X1 ARG 71 HA -0.03 0.30 1.01 -0.75 4.34 4.87 2qa4X1 ARG 71 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.92 2qa4X1 ARG 71 HB3 -0.01 0.05 -0.10 -0.04 1.80 1.70 2qa4X1 ARG 71 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.57 2qa4X1 ARG 71 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.51 2qa4X1 ARG 71 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2qa4X1 ARG 71 HD3 -0.00 0.03 -0.11 -0.04 3.22 3.11 2qa4X1 VAL 72 H -0.03 0.76 0.39 -0.55 8.24 8.82 2qa4X1 VAL 72 HA -0.02 0.22 0.95 -0.75 4.13 4.52 2qa4X1 VAL 72 HB -0.05 -0.02 -0.22 -0.04 2.12 1.78 2qa4X1 VAL 72 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.81 2qa4X1 VAL 72 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 2qa4X1 ARG 73 H -0.01 0.89 0.41 -0.55 8.46 9.19 2qa4X1 ARG 73 HA 0.03 0.12 1.04 -0.75 4.34 4.77 2qa4X1 ARG 73 HB2 0.01 -0.02 0.11 -0.04 1.90 1.97 2qa4X1 ARG 73 HB3 0.01 -0.01 0.24 -0.04 1.80 2.00 2qa4X1 ARG 73 HG2 0.03 -0.01 -0.15 -0.04 1.67 1.49 2qa4X1 ARG 73 HG3 0.04 0.08 0.03 -0.04 1.67 1.77 2qa4X1 ARG 73 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2qa4X1 ARG 73 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 2qa4X1 ALA 74 H 0.07 0.40 0.35 -0.55 8.40 8.68 2qa4X1 ALA 74 HA -0.04 0.34 1.15 -0.75 4.34 5.03 2qa4X1 ALA 74 HB3 -0.38 -0.03 -0.03 -0.04 1.41 0.93 2qa4X1 ALA 75 H 0.02 0.32 0.36 -0.55 8.40 8.56 2qa4X1 ALA 75 HA 0.27 0.15 0.77 -0.75 4.34 4.78 2qa4X1 ALA 75 HB3 0.17 0.00 -0.03 -0.04 1.41 1.52 2qa4X1 ARG 76 H 0.28 0.35 0.21 -0.55 8.46 8.75 2qa4X1 ARG 76 HA 0.15 0.29 1.17 -0.75 4.34 5.19 2qa4X1 ARG 76 HB2 0.33 0.00 -0.06 -0.04 1.90 2.13 2qa4X1 ARG 76 HB3 0.26 0.00 0.08 -0.04 1.80 2.11 2qa4X1 ARG 76 HG2 0.12 -0.04 -0.38 -0.04 1.67 1.33 2qa4X1 ARG 76 HG3 0.10 0.04 -0.10 -0.04 1.67 1.66 2qa4X1 ARG 76 HD2 0.09 0.01 -0.03 -0.04 3.22 3.26 2qa4X1 ARG 76 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 2qa4X1 PHE 77 H -0.21 0.43 0.29 -0.55 8.34 8.29 2qa4X1 PHE 77 HA 0.03 0.17 0.60 -0.75 4.62 4.67 2qa4X1 PHE 77 HB2 0.02 -0.23 0.20 -0.04 3.15 3.10 2qa4X1 PHE 77 HB3 0.03 0.19 -0.18 -0.04 3.06 3.06 2qa4X1 PHE 77 HD2 0.03 -0.08 -0.25 -0.04 7.28 6.94 2qa4X1 PHE 77 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.23 2qa4X1 PHE 77 HZ 0.01 0.00 -0.10 -0.04 7.32 7.20 2qa4X1 GLU 78 H 0.35 0.11 0.13 -0.55 8.60 8.64 2qa4X1 GLU 78 HA 0.15 0.05 0.36 -0.75 4.29 4.09 2qa4X1 GLU 78 HB2 -0.18 0.02 -0.20 -0.04 2.09 1.69 2qa4X1 GLU 78 HB3 -0.15 -0.01 0.15 -0.04 1.99 1.94 2qa4X1 GLU 78 HG2 0.02 -0.67 0.26 -0.04 2.34 1.91 2qa4X1 GLU 78 HG3 0.09 0.09 0.09 -0.04 2.34 2.56 2qa4X1 GLU 79 H 0.02 0.08 0.15 -0.55 8.60 8.30 2qa4X1 GLU 79 HA 0.02 0.16 0.46 -0.75 4.29 4.18 2qa4X1 GLU 79 HB2 0.01 0.07 -0.02 -0.04 2.09 2.10 2qa4X1 GLU 79 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2qa4X1 GLU 79 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2qa4X1 GLU 79 HG3 0.01 -0.09 0.16 -0.04 2.34 2.38 2qa4X1 GLU 80 H -0.02 -0.02 0.03 -0.55 8.60 8.04 2qa4X1 GLU 80 HA -0.01 0.14 0.70 -0.75 4.29 4.37 2qa4X1 GLU 80 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2qa4X1 GLU 80 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 2qa4X1 GLU 80 HG2 -0.02 0.11 -0.11 -0.04 2.34 2.27 2qa4X1 GLU 80 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2qa4X1 GLY 81 H -0.06 -0.17 -0.18 -0.55 8.43 7.47 2qa4X1 GLY 81 HA2 -0.06 0.28 0.32 -0.51 4.01 4.04 2qa4X1 GLY 81 HA3 -0.03 0.21 0.79 -0.51 4.01 4.47 2qa4X1 GLU 82 H -0.24 0.47 0.28 -0.55 8.60 8.57 2qa4X1 GLU 82 HA -0.09 0.14 0.78 -0.75 4.29 4.37 2qa4X1 GLU 82 HB2 -0.14 0.16 0.10 -0.04 2.09 2.18 2qa4X1 GLU 82 HB3 -0.14 -0.05 -0.09 -0.04 1.99 1.67 2qa4X1 GLU 82 HG2 -0.46 -0.08 -0.06 -0.04 2.34 1.71 2qa4X1 GLU 82 HG3 -0.51 0.01 -0.33 -0.04 2.34 1.47 2qa4X1 ALA 83 H -0.10 0.25 -0.00 -0.55 8.40 8.01 2qa4X1 ALA 83 HA -0.04 0.44 1.12 -0.75 4.34 5.11 2qa4X1 ALA 83 HB3 -0.09 -0.02 -0.07 -0.04 1.41 1.19 2qa4X1 ILE 84 H 0.08 0.46 0.34 -0.55 8.25 8.58 2qa4X1 ILE 84 HA -0.00 0.25 1.05 -0.75 4.18 4.73 2qa4X1 ILE 84 HB 0.23 -0.03 0.08 -0.04 1.89 2.14 2qa4X1 ILE 84 HG12 0.03 0.09 0.12 -0.04 1.49 1.68 2qa4X1 ILE 84 HG13 0.04 -0.05 -0.18 -0.04 1.21 0.98 2qa4X1 ILE 84 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.88 2qa4X1 ILE 84 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 2qa4X1 VAL 85 H -0.01 0.39 0.31 -0.55 8.24 8.39 2qa4X1 VAL 85 HA -0.02 0.46 1.14 -0.75 4.13 4.96 2qa4X1 VAL 85 HB -0.04 -0.17 -0.04 -0.04 2.12 1.83 2qa4X1 VAL 85 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 2qa4X1 VAL 85 HG23 -0.09 0.10 -0.38 -0.04 0.95 0.54 2qa4X1 GLU 86 H -0.02 0.39 0.33 -0.55 8.60 8.76 2qa4X1 GLU 86 HA -0.00 -0.15 0.53 -0.75 4.29 3.91 2qa4X1 GLU 86 HB2 0.00 -0.15 0.14 -0.04 2.09 2.04 2qa4X1 GLU 86 HB3 0.00 0.16 0.08 -0.04 1.99 2.20 2qa4X1 GLU 86 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 2qa4X1 GLU 86 HG3 0.00 0.17 -0.08 -0.04 2.34 2.38 2qa4X1 ALA 87 H 0.00 -0.01 0.09 -0.55 8.40 7.93 2qa4X1 ALA 87 HA -0.00 0.20 0.40 -0.75 4.34 4.18 2qa4X1 ALA 87 HB3 0.00 -0.02 0.07 -0.04 1.41 1.43 2qa4X1 GLU 88 H 0.00 0.08 0.06 -0.55 8.60 8.20 2qa4X1 GLU 88 HA 0.00 0.17 0.36 -0.75 4.29 4.07 2qa4X1 GLU 88 HB2 0.00 -0.00 -0.07 -0.04 2.09 1.98 2qa4X1 GLU 88 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2qa4X1 GLU 88 HG2 0.01 0.15 0.00 -0.04 2.34 2.45 2qa4X1 GLU 88 HG3 -0.00 0.02 -0.66 -0.04 2.34 1.66