============================================================================= 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 64.925 171.391 101.076 -99.200 -91.000 HIS 30 0.900 48.794 185.820 111.166 -99.200 -91.000 HIS 34 0.900 44.643 187.674 112.019 -99.200 -91.000 PHE 35 1.000 43.775 193.123 107.301 -99.200 -91.000 TRP 53 1.040 61.394 184.114 98.482 -99.200 -91.000 TRP6 53 1.020 62.314 182.166 97.505 -99.200 -91.000 PHE 71 1.000 40.584 198.725 97.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g4sX1 GLU 7 HA 0.13 0.07 0.36 -0.75 4.29 4.10 3g4sX1 GLU 7 HB2 0.03 -0.12 0.15 -0.04 2.09 2.11 3g4sX1 GLU 7 HB3 0.03 -0.05 0.10 -0.04 1.99 2.03 3g4sX1 GLU 7 HG2 0.03 -0.07 -0.16 -0.04 2.34 2.10 3g4sX1 GLU 7 HG3 0.04 0.29 0.05 -0.04 2.34 2.68 3g4sX1 ARG 8 H 0.22 0.37 0.26 -0.55 8.46 8.75 3g4sX1 ARG 8 HA 0.09 0.08 0.56 -0.75 4.34 4.31 3g4sX1 ARG 8 HB2 0.07 -0.05 0.14 -0.04 1.90 2.02 3g4sX1 ARG 8 HB3 0.11 0.12 -0.25 -0.04 1.80 1.74 3g4sX1 ARG 8 HG2 0.35 -0.04 -0.18 -0.04 1.67 1.76 3g4sX1 ARG 8 HG3 0.12 0.01 -0.38 -0.04 1.67 1.37 3g4sX1 ARG 8 HD2 -0.17 -0.03 -0.12 -0.04 3.22 2.86 3g4sX1 ARG 8 HD3 -0.05 -0.00 -0.07 -0.04 3.22 3.06 3g4sX1 VAL 9 H 0.08 0.20 0.18 -0.55 8.24 8.14 3g4sX1 VAL 9 HA 0.10 0.25 1.07 -0.75 4.13 4.80 3g4sX1 VAL 9 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 3g4sX1 VAL 9 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.79 3g4sX1 VAL 9 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 3g4sX1 VAL 10 H 0.13 0.66 0.36 -0.55 8.24 8.85 3g4sX1 VAL 10 HA 0.07 0.17 0.97 -0.75 4.13 4.59 3g4sX1 VAL 10 HB 0.23 -0.03 -0.08 -0.04 2.12 2.20 3g4sX1 VAL 10 HG13 0.15 0.04 -0.06 -0.04 0.97 1.06 3g4sX1 VAL 10 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 3g4sX1 THR 11 H 0.06 0.21 0.14 -0.55 8.28 8.14 3g4sX1 THR 11 HA 0.03 0.13 0.76 -0.75 4.39 4.55 3g4sX1 THR 11 HB 0.03 0.02 0.14 -0.04 4.32 4.47 3g4sX1 THR 11 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.00 3g4sX1 ILE 12 H -0.01 0.64 0.25 -0.55 8.25 8.58 3g4sX1 ILE 12 HA -0.25 0.22 0.79 -0.75 4.18 4.19 3g4sX1 ILE 12 HB -0.06 -0.04 0.07 -0.04 1.89 1.81 3g4sX1 ILE 12 HG12 0.05 0.06 -0.12 -0.04 1.49 1.44 3g4sX1 ILE 12 HG13 0.04 -0.05 -0.09 -0.04 1.21 1.06 3g4sX1 ILE 12 HG23 -0.32 0.00 -0.21 -0.04 0.93 0.36 3g4sX1 ILE 12 HD13 0.22 0.01 -0.22 -0.04 0.88 0.85 3g4sX1 PRO 13 HA -0.06 0.14 0.77 -0.51 4.44 4.77 3g4sX1 PRO 13 HB2 -0.02 -0.07 0.08 -0.04 2.28 2.23 3g4sX1 PRO 13 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3g4sX1 PRO 13 HG2 -0.05 -0.00 0.16 -0.04 2.03 2.10 3g4sX1 PRO 13 HG3 0.06 0.06 0.10 -0.04 2.03 2.20 3g4sX1 PRO 13 HD2 -0.47 0.11 0.29 -0.04 3.68 3.57 3g4sX1 PRO 13 HD3 -0.04 0.24 0.07 -0.04 3.65 3.88 3g4sX1 LEU 14 H -0.05 0.59 0.10 -0.55 8.37 8.47 3g4sX1 LEU 14 HA -0.06 0.14 0.82 -0.75 4.35 4.50 3g4sX1 LEU 14 HB2 -0.05 0.22 0.03 -0.04 1.64 1.80 3g4sX1 LEU 14 HB3 -0.05 -0.07 0.16 -0.04 1.64 1.63 3g4sX1 LEU 14 HG -0.06 0.05 -0.40 -0.04 1.64 1.18 3g4sX1 LEU 14 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.70 3g4sX1 LEU 14 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 3g4sX1 ARG 15 H -0.03 0.17 -0.21 -0.55 8.46 7.84 3g4sX1 ARG 15 HA -0.02 0.18 0.54 -0.75 4.34 4.28 3g4sX1 ARG 15 HB2 -0.01 0.02 0.16 -0.04 1.90 2.03 3g4sX1 ARG 15 HB3 -0.01 0.05 0.11 -0.04 1.80 1.90 3g4sX1 ARG 15 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.60 3g4sX1 ARG 15 HG3 0.00 0.02 -0.19 -0.04 1.67 1.46 3g4sX1 ARG 15 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 3g4sX1 ARG 15 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 3g4sX1 ASP 16 H -0.02 0.14 -0.50 -0.55 8.40 7.48 3g4sX1 ASP 16 HA -0.01 0.20 0.78 -0.75 4.63 4.85 3g4sX1 ASP 16 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 3g4sX1 ASP 16 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 3g4sX1 ALA 17 H -0.03 0.38 -0.24 -0.55 8.40 7.96 3g4sX1 ALA 17 HA -0.04 0.06 0.53 -0.75 4.34 4.13 3g4sX1 ALA 17 HB3 -0.06 0.07 0.08 -0.04 1.41 1.46 3g4sX1 ARG 18 H -0.03 0.12 -0.48 -0.55 8.46 7.51 3g4sX1 ARG 18 HA -0.04 0.17 0.45 -0.75 4.34 4.17 3g4sX1 ARG 18 HB2 -0.02 0.09 -0.02 -0.04 1.90 1.91 3g4sX1 ARG 18 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 3g4sX1 ARG 18 HG2 -0.03 0.04 -0.02 -0.04 1.67 1.62 3g4sX1 ARG 18 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 3g4sX1 ARG 18 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 3g4sX1 ARG 18 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 3g4sX1 ALA 19 H -0.03 0.10 -0.58 -0.55 8.40 7.34 3g4sX1 ALA 19 HA -0.02 0.09 0.54 -0.75 4.34 4.20 3g4sX1 ALA 19 HB3 -0.02 0.01 0.01 -0.04 1.41 1.38 3g4sX1 GLU 20 H -0.04 0.07 -0.19 -0.55 8.60 7.89 3g4sX1 GLU 20 HA -0.04 0.07 0.47 -0.75 4.29 4.03 3g4sX1 GLU 20 HB2 -0.05 -0.04 0.06 -0.04 2.09 2.02 3g4sX1 GLU 20 HB3 -0.07 0.11 0.04 -0.04 1.99 2.03 3g4sX1 GLU 20 HG2 -0.08 -0.08 -0.08 -0.04 2.34 2.06 3g4sX1 GLU 20 HG3 -0.10 0.06 -0.15 -0.04 2.34 2.10 3g4sX1 PRO 21 HA -0.03 0.03 0.38 -0.51 4.44 4.32 3g4sX1 PRO 21 HB2 -0.20 -0.08 -0.04 -0.04 2.28 1.92 3g4sX1 PRO 21 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3g4sX1 PRO 21 HG2 -0.14 -0.02 0.05 -0.04 2.03 1.87 3g4sX1 PRO 21 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 3g4sX1 PRO 21 HD2 -0.05 0.06 0.24 -0.04 3.68 3.88 3g4sX1 PRO 21 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 3g4sX1 ASN 22 H -0.00 0.15 0.15 -0.55 8.53 8.29 3g4sX1 ASN 22 HA -0.05 0.19 0.47 -0.75 4.76 4.62 3g4sX1 ASN 22 HB2 0.05 -0.06 0.18 -0.04 2.88 3.00 3g4sX1 ASN 22 HB3 0.01 0.01 0.08 -0.04 2.79 2.86 3g4sX1 ASN 22 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 3g4sX1 ASN 22 HD22 0.02 -0.05 0.08 -0.04 7.74 7.75 3g4sX1 HIS 23 H 0.17 0.10 -0.16 -0.55 8.41 7.97 3g4sX1 HIS 23 HA -0.05 0.04 0.28 -0.75 4.63 4.15 3g4sX1 HIS 23 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 3g4sX1 HIS 23 HB3 -0.02 -0.01 0.08 -0.04 3.20 3.21 3g4sX1 HIS 23 HD2 0.00 0.00 -0.07 -0.04 6.97 6.86 3g4sX1 HIS 23 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 3g4sX1 LYS 24 H -0.26 0.53 -0.50 -0.55 8.42 7.63 3g4sX1 LYS 24 HA -0.18 0.13 0.84 -0.75 4.32 4.35 3g4sX1 LYS 24 HB2 -0.26 0.18 -0.04 -0.04 1.87 1.70 3g4sX1 LYS 24 HB3 -0.15 -0.10 0.11 -0.04 1.79 1.60 3g4sX1 LYS 24 HG2 -0.12 -0.01 0.01 -0.04 1.46 1.29 3g4sX1 LYS 24 HG3 -0.47 0.01 -0.38 -0.04 1.46 0.58 3g4sX1 LYS 24 HD2 -0.23 -0.01 -0.07 -0.04 1.69 1.33 3g4sX1 LYS 24 HD3 -0.37 0.02 -0.07 -0.04 1.68 1.22 3g4sX1 LYS 24 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 3g4sX1 LYS 24 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 3g4sX1 ARG 25 H -0.17 0.43 0.07 -0.55 8.46 8.24 3g4sX1 ARG 25 HA -0.14 0.05 0.33 -0.75 4.34 3.83 3g4sX1 ARG 25 HB2 -0.14 0.20 0.38 -0.04 1.90 2.29 3g4sX1 ARG 25 HB3 -0.15 -0.07 -0.00 -0.04 1.80 1.54 3g4sX1 ARG 25 HG2 -0.09 0.07 0.02 -0.04 1.67 1.64 3g4sX1 ARG 25 HG3 -0.09 0.02 0.05 -0.04 1.67 1.61 3g4sX1 ARG 25 HD2 -0.05 -0.12 0.11 -0.04 3.22 3.11 3g4sX1 ARG 25 HD3 -0.07 0.32 0.19 -0.04 3.22 3.62 3g4sX1 ALA 26 H -0.40 0.27 -0.26 -0.55 8.40 7.47 3g4sX1 ALA 26 HA -0.40 0.09 0.47 -0.75 4.34 3.75 3g4sX1 ALA 26 HB3 -1.38 0.01 0.06 -0.04 1.41 0.06 3g4sX1 ASP 27 H -0.28 0.43 -0.02 -0.55 8.40 7.98 3g4sX1 ASP 27 HA 0.07 0.05 0.41 -0.75 4.63 4.41 3g4sX1 ASP 27 HB2 -0.05 0.12 0.19 -0.04 2.71 2.92 3g4sX1 ASP 27 HB3 0.04 -0.03 0.07 -0.04 2.70 2.74 3g4sX1 LYS 28 H -0.10 0.38 -0.12 -0.55 8.42 8.02 3g4sX1 LYS 28 HA -0.03 0.03 0.30 -0.75 4.32 3.87 3g4sX1 LYS 28 HB2 -0.06 0.01 0.05 -0.04 1.87 1.83 3g4sX1 LYS 28 HB3 -0.07 0.16 0.06 -0.04 1.79 1.90 3g4sX1 LYS 28 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 3g4sX1 LYS 28 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.23 3g4sX1 LYS 28 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.62 3g4sX1 LYS 28 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3g4sX1 LYS 28 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 3g4sX1 LYS 28 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 3g4sX1 ALA 29 H -0.10 0.39 -0.32 -0.55 8.40 7.82 3g4sX1 ALA 29 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 3g4sX1 ALA 29 HB3 -0.10 0.10 0.14 -0.04 1.41 1.51 3g4sX1 MET 30 H -0.02 0.44 -0.29 -0.55 8.47 8.06 3g4sX1 MET 30 HA 0.04 -0.02 0.25 -0.75 4.52 4.04 3g4sX1 MET 30 HB2 0.11 0.18 0.15 -0.04 2.15 2.56 3g4sX1 MET 30 HB3 0.09 0.07 -0.00 -0.04 2.03 2.14 3g4sX1 MET 30 HG2 0.16 -0.00 -0.01 -0.04 2.63 2.74 3g4sX1 MET 30 HG3 0.08 -0.06 0.03 -0.04 2.56 2.57 3g4sX1 MET 30 HE3 0.35 0.04 0.02 -0.04 2.10 2.47 3g4sX1 ILE 31 H 0.01 0.28 -0.36 -0.55 8.25 7.63 3g4sX1 ILE 31 HA 0.02 0.06 0.56 -0.75 4.18 4.07 3g4sX1 ILE 31 HB 0.00 0.10 0.12 -0.04 1.89 2.08 3g4sX1 ILE 31 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 3g4sX1 ILE 31 HG13 0.02 0.26 0.05 -0.04 1.21 1.49 3g4sX1 ILE 31 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 3g4sX1 ILE 31 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 3g4sX1 LEU 32 H -0.00 0.58 -0.10 -0.55 8.37 8.30 3g4sX1 LEU 32 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 3g4sX1 LEU 32 HB2 -0.02 0.20 0.19 -0.04 1.64 1.97 3g4sX1 LEU 32 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.57 3g4sX1 LEU 32 HG -0.01 0.14 -0.04 -0.04 1.64 1.69 3g4sX1 LEU 32 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 3g4sX1 LEU 32 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3g4sX1 ILE 33 H 0.01 0.48 -0.19 -0.55 8.25 8.00 3g4sX1 ILE 33 HA 0.02 0.02 0.27 -0.75 4.18 3.74 3g4sX1 ILE 33 HB 0.03 0.08 0.07 -0.04 1.89 2.02 3g4sX1 ILE 33 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 3g4sX1 ILE 33 HG13 -0.01 0.15 0.00 -0.04 1.21 1.31 3g4sX1 ILE 33 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 3g4sX1 ILE 33 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 3g4sX1 ARG 34 H 0.03 0.40 -0.22 -0.55 8.46 8.12 3g4sX1 ARG 34 HA 0.03 -0.02 0.23 -0.75 4.34 3.83 3g4sX1 ARG 34 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 3g4sX1 ARG 34 HB3 0.02 0.13 0.16 -0.04 1.80 2.07 3g4sX1 ARG 34 HG2 0.01 -0.10 -0.04 -0.04 1.67 1.50 3g4sX1 ARG 34 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 3g4sX1 ARG 34 HD2 0.01 -0.06 0.04 -0.04 3.22 3.18 3g4sX1 ARG 34 HD3 0.01 0.15 0.08 -0.04 3.22 3.41 3g4sX1 GLU 35 H 0.03 0.44 -0.36 -0.55 8.60 8.17 3g4sX1 GLU 35 HA 0.00 -0.00 0.41 -0.75 4.29 3.94 3g4sX1 GLU 35 HB2 0.03 0.14 0.12 -0.04 2.09 2.33 3g4sX1 GLU 35 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.88 3g4sX1 GLU 35 HG2 0.00 -0.08 0.00 -0.04 2.34 2.23 3g4sX1 GLU 35 HG3 0.01 0.15 0.02 -0.04 2.34 2.47 3g4sX1 HIS 36 H 0.11 0.59 -0.07 -0.55 8.41 8.50 3g4sX1 HIS 36 HA -0.22 0.02 0.42 -0.75 4.63 4.10 3g4sX1 HIS 36 HB2 -0.03 0.25 0.15 -0.04 3.26 3.60 3g4sX1 HIS 36 HB3 -0.00 -0.00 0.02 -0.04 3.20 3.17 3g4sX1 HIS 36 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 3g4sX1 HIS 36 HE1 0.25 0.03 0.06 -0.04 7.75 8.05 3g4sX1 LEU 37 H 0.10 0.55 -0.16 -0.55 8.37 8.31 3g4sX1 LEU 37 HA 0.33 0.06 0.42 -0.75 4.35 4.40 3g4sX1 LEU 37 HB2 0.08 0.11 -0.02 -0.04 1.64 1.76 3g4sX1 LEU 37 HB3 0.11 -0.03 -0.11 -0.04 1.64 1.57 3g4sX1 LEU 37 HG 0.16 0.05 -0.08 -0.04 1.64 1.73 3g4sX1 LEU 37 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.64 3g4sX1 LEU 37 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.90 3g4sX1 ALA 38 H 0.03 0.41 -0.28 -0.55 8.40 8.02 3g4sX1 ALA 38 HA 0.08 -0.01 0.22 -0.75 4.34 3.87 3g4sX1 ALA 38 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 3g4sX1 LYS 39 H -0.11 0.26 -0.46 -0.55 8.42 7.56 3g4sX1 LYS 39 HA -0.04 0.08 0.50 -0.75 4.32 4.11 3g4sX1 LYS 39 HB2 -0.16 0.12 0.11 -0.04 1.87 1.89 3g4sX1 LYS 39 HB3 -0.47 0.08 0.08 -0.04 1.79 1.44 3g4sX1 LYS 39 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.32 3g4sX1 LYS 39 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.40 3g4sX1 LYS 39 HD2 -0.19 0.00 -0.01 -0.04 1.69 1.45 3g4sX1 LYS 39 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 3g4sX1 LYS 39 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 3g4sX1 LYS 39 HE3 -0.08 0.07 -0.02 -0.04 2.99 2.92 3g4sX1 HIS 40 H -0.08 0.22 -0.27 -0.55 8.41 7.74 3g4sX1 HIS 40 HA -0.14 0.15 0.70 -0.75 4.63 4.58 3g4sX1 HIS 40 HB2 -0.12 0.03 0.10 -0.04 3.26 3.23 3g4sX1 HIS 40 HB3 -0.37 -0.04 0.01 -0.04 3.20 2.76 3g4sX1 HIS 40 HD2 0.07 -0.07 -0.07 -0.04 6.97 6.86 3g4sX1 HIS 40 HE1 -0.22 -0.04 -0.03 -0.04 7.75 7.41 3g4sX1 PHE 41 H 0.25 0.53 -0.06 -0.55 8.34 8.52 3g4sX1 PHE 41 HA 0.05 0.17 0.64 -0.75 4.62 4.72 3g4sX1 PHE 41 HB2 0.04 0.07 -0.02 -0.04 3.15 3.20 3g4sX1 PHE 41 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 3g4sX1 PHE 41 HD2 0.06 0.12 -0.02 -0.04 7.28 7.39 3g4sX1 PHE 41 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.26 3g4sX1 PHE 41 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.18 3g4sX1 SER 42 H 0.07 0.10 -0.74 -0.55 8.46 7.34 3g4sX1 SER 42 HA 0.04 0.11 0.26 -0.75 4.49 4.15 3g4sX1 SER 42 HB2 0.05 0.06 -0.09 -0.04 3.95 3.92 3g4sX1 SER 42 HB3 0.03 -0.05 0.11 -0.04 3.93 3.97 3g4sX1 VAL 43 H 0.06 0.37 -0.01 -0.55 8.24 8.12 3g4sX1 VAL 43 HA 0.02 0.20 0.73 -0.75 4.13 4.33 3g4sX1 VAL 43 HB 0.01 -0.21 0.12 -0.04 2.12 2.00 3g4sX1 VAL 43 HG13 0.03 0.06 -0.24 -0.04 0.97 0.77 3g4sX1 VAL 43 HG23 0.06 -0.03 -0.30 -0.04 0.95 0.64 3g4sX1 ASP 44 H 0.00 0.19 0.15 -0.55 8.40 8.20 3g4sX1 ASP 44 HA 0.00 0.23 0.86 -0.75 4.63 4.97 3g4sX1 ASP 44 HB2 -0.00 0.12 0.12 -0.04 2.71 2.91 3g4sX1 ASP 44 HB3 -0.01 -0.20 0.03 -0.04 2.70 2.48 3g4sX1 GLU 45 H 0.00 0.20 0.16 -0.55 8.60 8.41 3g4sX1 GLU 45 HA 0.00 0.15 0.34 -0.75 4.29 4.03 3g4sX1 GLU 45 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 3g4sX1 GLU 45 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3g4sX1 GLU 45 HG2 0.00 0.05 -0.06 -0.04 2.34 2.29 3g4sX1 GLU 45 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 3g4sX1 ASP 46 H -0.01 0.01 -0.33 -0.55 8.40 7.53 3g4sX1 ASP 46 HA -0.01 0.14 0.46 -0.75 4.63 4.47 3g4sX1 ASP 46 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 3g4sX1 ASP 46 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 3g4sX1 ALA 47 H -0.01 0.18 -0.24 -0.55 8.40 7.79 3g4sX1 ALA 47 HA -0.04 0.07 0.51 -0.75 4.34 4.13 3g4sX1 ALA 47 HB3 -0.03 0.02 0.21 -0.04 1.41 1.57 3g4sX1 VAL 48 H -0.02 0.19 -0.27 -0.55 8.24 7.59 3g4sX1 VAL 48 HA -0.05 0.02 0.51 -0.75 4.13 3.87 3g4sX1 VAL 48 HB -0.00 0.06 0.09 -0.04 2.12 2.22 3g4sX1 VAL 48 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 3g4sX1 VAL 48 HG23 0.01 0.05 -0.12 -0.04 0.95 0.85 3g4sX1 ARG 49 H -0.05 0.82 0.42 -0.55 8.46 9.10 3g4sX1 ARG 49 HA -0.02 0.13 0.86 -0.75 4.34 4.55 3g4sX1 ARG 49 HB2 -0.04 0.05 0.07 -0.04 1.90 1.94 3g4sX1 ARG 49 HB3 -0.03 -0.01 0.30 -0.04 1.80 2.02 3g4sX1 ARG 49 HG2 -0.01 0.09 -0.20 -0.04 1.67 1.51 3g4sX1 ARG 49 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 3g4sX1 ARG 49 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3g4sX1 ARG 49 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 3g4sX1 LEU 50 H -0.00 0.21 0.17 -0.55 8.37 8.20 3g4sX1 LEU 50 HA -0.00 0.13 0.86 -0.75 4.35 4.59 3g4sX1 LEU 50 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 3g4sX1 LEU 50 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 3g4sX1 LEU 50 HG 0.01 0.10 -0.06 -0.04 1.64 1.65 3g4sX1 LEU 50 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3g4sX1 LEU 50 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.57 3g4sX1 ASP 51 H 0.00 0.55 0.39 -0.55 8.40 8.80 3g4sX1 ASP 51 HA 0.00 0.18 0.67 -0.75 4.63 4.72 3g4sX1 ASP 51 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 3g4sX1 ASP 51 HB3 0.01 -0.11 0.39 -0.04 2.70 2.95 3g4sX1 PRO 52 HA -0.00 0.06 0.38 -0.51 4.44 4.37 3g4sX1 PRO 52 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 3g4sX1 PRO 52 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 3g4sX1 PRO 52 HG2 -0.02 0.07 0.11 -0.04 2.03 2.15 3g4sX1 PRO 52 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 3g4sX1 PRO 52 HD2 -0.00 0.09 0.25 -0.04 3.68 3.98 3g4sX1 PRO 52 HD3 -0.01 0.28 0.29 -0.04 3.65 4.18 3g4sX1 SER 53 H 0.01 0.09 -0.64 -0.55 8.46 7.37 3g4sX1 SER 53 HA 0.02 0.12 0.40 -0.75 4.49 4.27 3g4sX1 SER 53 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 3g4sX1 SER 53 HB3 0.01 0.08 0.11 -0.04 3.93 4.08 3g4sX1 ILE 54 H 0.03 0.51 0.06 -0.55 8.25 8.30 3g4sX1 ILE 54 HA 0.04 0.06 0.36 -0.75 4.18 3.89 3g4sX1 ILE 54 HB 0.04 0.08 0.00 -0.04 1.89 1.97 3g4sX1 ILE 54 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.36 3g4sX1 ILE 54 HG13 0.02 -0.02 0.17 -0.04 1.21 1.35 3g4sX1 ILE 54 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 3g4sX1 ILE 54 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.67 3g4sX1 ASN 55 H 0.05 0.15 -0.37 -0.55 8.53 7.81 3g4sX1 ASN 55 HA 0.21 0.09 0.39 -0.75 4.76 4.69 3g4sX1 ASN 55 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 3g4sX1 ASN 55 HB3 0.00 0.15 0.11 -0.04 2.79 3.01 3g4sX1 ASN 55 HD21 -0.26 -0.00 -0.02 -0.04 7.03 6.71 3g4sX1 ASN 55 HD22 -0.10 -0.01 -0.00 -0.04 7.74 7.58 3g4sX1 GLU 56 H 0.05 0.36 -0.21 -0.55 8.60 8.26 3g4sX1 GLU 56 HA 0.09 0.10 0.46 -0.75 4.29 4.19 3g4sX1 GLU 56 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 3g4sX1 GLU 56 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 3g4sX1 GLU 56 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 3g4sX1 GLU 56 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3g4sX1 ALA 57 H 0.08 0.33 -0.19 -0.55 8.40 8.07 3g4sX1 ALA 57 HA 0.05 0.05 0.49 -0.75 4.34 4.18 3g4sX1 ALA 57 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 3g4sX1 ALA 58 H 0.13 0.36 -0.22 -0.55 8.40 8.12 3g4sX1 ALA 58 HA 0.01 0.10 0.58 -0.75 4.34 4.28 3g4sX1 ALA 58 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3g4sX1 TRP 59 H 0.34 0.22 -0.31 -0.55 7.97 7.68 3g4sX1 TRP 59 HA -0.00 0.23 0.66 -0.75 4.62 4.76 3g4sX1 TRP 59 HB2 -0.00 0.11 0.15 -0.04 3.23 3.45 3g4sX1 TRP 59 HB3 0.00 -0.08 0.15 -0.04 3.23 3.26 3g4sX1 TRP 59 HD1 -0.00 0.21 0.10 -0.04 7.22 7.49 3g4sX1 TRP 59 HE1 -0.00 -0.02 -0.07 -0.04 10.20 10.06 3g4sX1 TRP 59 HE3 0.00 0.01 -0.08 -0.04 7.59 7.48 3g4sX1 TRP 59 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.32 3g4sX1 TRP 59 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.02 3g4sX1 TRP 59 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 3g4sX1 ALA 60 H 0.11 0.17 -0.67 -0.55 8.40 7.46 3g4sX1 ALA 60 HA 0.10 0.04 0.37 -0.75 4.34 4.09 3g4sX1 ALA 60 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 3g4sX1 ARG 61 H 0.03 0.20 -0.21 -0.55 8.46 7.92 3g4sX1 ARG 61 HA 0.03 0.15 0.69 -0.75 4.34 4.45 3g4sX1 ARG 61 HB2 -0.00 0.15 0.03 -0.04 1.90 2.04 3g4sX1 ARG 61 HB3 0.01 -0.06 0.16 -0.04 1.80 1.86 3g4sX1 ARG 61 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 3g4sX1 ARG 61 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.51 3g4sX1 ARG 61 HD2 -0.00 0.15 0.04 -0.04 3.22 3.37 3g4sX1 ARG 61 HD3 0.00 -0.04 0.02 -0.04 3.22 3.15 3g4sX1 GLY 62 H 0.09 0.43 -0.48 -0.55 8.43 7.92 3g4sX1 GLY 62 HA2 0.11 0.07 0.27 -0.51 4.01 3.95 3g4sX1 GLY 62 HA3 0.03 0.00 0.68 -0.51 4.01 4.22 3g4sX1 ARG 63 H -0.01 0.06 0.19 -0.55 8.46 8.15 3g4sX1 ARG 63 HA -0.56 0.22 0.74 -0.75 4.34 4.00 3g4sX1 ARG 63 HB2 0.01 0.02 0.02 -0.04 1.90 1.92 3g4sX1 ARG 63 HB3 -0.05 0.02 0.08 -0.04 1.80 1.80 3g4sX1 ARG 63 HG2 -0.29 -0.11 -0.23 -0.04 1.67 1.00 3g4sX1 ARG 63 HG3 -0.91 -0.05 0.04 -0.04 1.67 0.71 3g4sX1 ARG 63 HD2 0.22 -0.03 0.03 -0.04 3.22 3.40 3g4sX1 ARG 63 HD3 0.05 0.15 0.10 -0.04 3.22 3.48 3g4sX1 ALA 64 H -0.06 -0.04 0.10 -0.55 8.40 7.86 3g4sX1 ALA 64 HA -0.11 0.31 0.90 -0.75 4.34 4.69 3g4sX1 ALA 64 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 3g4sX1 ASN 65 H -0.05 0.18 -0.13 -0.55 8.53 7.99 3g4sX1 ASN 65 HA -0.04 0.22 0.79 -0.75 4.76 4.98 3g4sX1 ASN 65 HB2 -0.02 0.19 0.17 -0.04 2.88 3.18 3g4sX1 ASN 65 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.87 3g4sX1 ASN 65 HD21 -0.00 -0.05 -0.00 -0.04 7.03 6.93 3g4sX1 ASN 65 HD22 -0.00 0.25 0.09 -0.04 7.74 8.03 3g4sX1 THR 66 H -0.10 0.11 -0.63 -0.55 8.28 7.10 3g4sX1 THR 66 HA -0.07 0.10 0.26 -0.75 4.39 3.92 3g4sX1 THR 66 HB -0.20 -0.03 -0.13 -0.04 4.32 3.92 3g4sX1 THR 66 HG23 -0.11 0.03 -0.16 -0.04 1.22 0.95 3g4sX1 PRO 67 HA -0.02 0.01 0.51 -0.51 4.44 4.43 3g4sX1 PRO 67 HB2 -0.01 0.16 0.10 -0.04 2.28 2.49 3g4sX1 PRO 67 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.14 3g4sX1 PRO 67 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.02 3g4sX1 PRO 67 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 3g4sX1 PRO 67 HD2 -0.04 0.16 0.29 -0.04 3.68 4.05 3g4sX1 PRO 67 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 3g4sX1 SER 68 H -0.02 0.08 0.18 -0.55 8.46 8.16 3g4sX1 SER 68 HA -0.03 0.15 0.46 -0.75 4.49 4.32 3g4sX1 SER 68 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.90 3g4sX1 SER 68 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 3g4sX1 LYS 69 H -0.02 0.21 -0.01 -0.55 8.42 8.04 3g4sX1 LYS 69 HA -0.03 0.20 0.65 -0.75 4.32 4.39 3g4sX1 LYS 69 HB2 -0.01 -0.04 -0.08 -0.04 1.87 1.70 3g4sX1 LYS 69 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.66 3g4sX1 LYS 69 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.39 3g4sX1 LYS 69 HG3 -0.01 -0.01 -0.35 -0.04 1.46 1.05 3g4sX1 LYS 69 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.53 3g4sX1 LYS 69 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.55 3g4sX1 LYS 69 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 3g4sX1 LYS 69 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 3g4sX1 ILE 70 H -0.02 0.27 0.07 -0.55 8.25 8.02 3g4sX1 ILE 70 HA 0.00 0.02 0.46 -0.75 4.18 3.90 3g4sX1 ILE 70 HB -0.00 0.18 -0.07 -0.04 1.89 1.96 3g4sX1 ILE 70 HG12 0.02 0.05 -0.27 -0.04 1.49 1.24 3g4sX1 ILE 70 HG13 0.01 -0.05 0.09 -0.04 1.21 1.22 3g4sX1 ILE 70 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 3g4sX1 ILE 70 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3g4sX1 ARG 71 H 0.01 0.14 0.13 -0.55 8.46 8.19 3g4sX1 ARG 71 HA 0.03 0.12 0.67 -0.75 4.34 4.40 3g4sX1 ARG 71 HB2 0.02 -0.08 0.18 -0.04 1.90 1.97 3g4sX1 ARG 71 HB3 0.02 0.06 0.00 -0.04 1.80 1.84 3g4sX1 ARG 71 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 3g4sX1 ARG 71 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 3g4sX1 ARG 71 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 3g4sX1 ARG 71 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 3g4sX1 VAL 72 H 0.05 0.66 0.33 -0.55 8.24 8.73 3g4sX1 VAL 72 HA 0.04 0.10 0.95 -0.75 4.13 4.46 3g4sX1 VAL 72 HB 0.04 -0.02 -0.26 -0.04 2.12 1.84 3g4sX1 VAL 72 HG13 0.10 0.03 -0.16 -0.04 0.97 0.90 3g4sX1 VAL 72 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 3g4sX1 ARG 73 H 0.03 0.85 0.35 -0.55 8.46 9.13 3g4sX1 ARG 73 HA 0.06 0.18 0.96 -0.75 4.34 4.79 3g4sX1 ARG 73 HB2 0.03 -0.08 -0.09 -0.04 1.90 1.73 3g4sX1 ARG 73 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 3g4sX1 ARG 73 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.42 3g4sX1 ARG 73 HG3 0.03 0.06 -0.08 -0.04 1.67 1.64 3g4sX1 ARG 73 HD2 0.01 0.00 -0.09 -0.04 3.22 3.11 3g4sX1 ARG 73 HD3 0.01 0.00 -0.09 -0.04 3.22 3.11 3g4sX1 ALA 74 H 0.05 0.58 0.38 -0.55 8.40 8.86 3g4sX1 ALA 74 HA -0.10 0.22 1.26 -0.75 4.34 4.97 3g4sX1 ALA 74 HB3 -0.46 0.00 -0.03 -0.04 1.41 0.89 3g4sX1 ALA 75 H -0.14 0.47 0.41 -0.55 8.40 8.59 3g4sX1 ALA 75 HA 0.01 0.21 0.92 -0.75 4.34 4.72 3g4sX1 ALA 75 HB3 0.10 -0.04 0.11 -0.04 1.41 1.53 3g4sX1 ARG 76 H 0.16 0.20 0.14 -0.55 8.46 8.41 3g4sX1 ARG 76 HA 0.08 0.18 0.78 -0.75 4.34 4.63 3g4sX1 ARG 76 HB2 0.14 0.05 -0.14 -0.04 1.90 1.91 3g4sX1 ARG 76 HB3 0.17 0.02 0.10 -0.04 1.80 2.05 3g4sX1 ARG 76 HG2 0.12 -0.06 -0.17 -0.04 1.67 1.52 3g4sX1 ARG 76 HG3 0.10 0.03 -0.02 -0.04 1.67 1.74 3g4sX1 ARG 76 HD2 0.27 0.09 0.00 -0.04 3.22 3.54 3g4sX1 ARG 76 HD3 0.20 -0.05 -0.03 -0.04 3.22 3.29 3g4sX1 PHE 77 H 0.03 0.53 0.30 -0.55 8.34 8.65 3g4sX1 PHE 77 HA 0.01 0.17 0.50 -0.75 4.62 4.55 3g4sX1 PHE 77 HB2 0.00 -0.19 0.24 -0.04 3.15 3.16 3g4sX1 PHE 77 HB3 0.00 0.18 0.00 -0.04 3.06 3.20 3g4sX1 PHE 77 HD2 -0.01 -0.10 -0.10 -0.04 7.28 7.02 3g4sX1 PHE 77 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 3g4sX1 PHE 77 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.21 3g4sX1 GLU 78 H 0.26 0.10 0.13 -0.55 8.60 8.54 3g4sX1 GLU 78 HA 0.05 0.03 0.38 -0.75 4.29 4.00 3g4sX1 GLU 78 HB2 -0.33 0.16 -0.14 -0.04 2.09 1.74 3g4sX1 GLU 78 HB3 -0.11 -0.12 0.09 -0.04 1.99 1.80 3g4sX1 GLU 78 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.36 3g4sX1 GLU 78 HG3 -0.28 0.02 -0.05 -0.04 2.34 1.99 3g4sX1 GLU 79 H -0.01 0.09 0.13 -0.55 8.60 8.27 3g4sX1 GLU 79 HA 0.01 0.13 0.38 -0.75 4.29 4.05 3g4sX1 GLU 79 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.07 3g4sX1 GLU 79 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 3g4sX1 GLU 79 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 3g4sX1 GLU 79 HG3 0.00 -0.09 0.18 -0.04 2.34 2.39 3g4sX1 GLU 80 H -0.03 -0.01 -0.02 -0.55 8.60 7.99 3g4sX1 GLU 80 HA -0.01 0.08 0.52 -0.75 4.29 4.13 3g4sX1 GLU 80 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 3g4sX1 GLU 80 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.88 3g4sX1 GLU 80 HG2 -0.02 0.11 -0.10 -0.04 2.34 2.29 3g4sX1 GLU 80 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 3g4sX1 GLY 81 H -0.06 -0.17 -0.32 -0.55 8.43 7.34 3g4sX1 GLY 81 HA2 -0.03 0.22 0.33 -0.51 4.01 4.01 3g4sX1 GLY 81 HA3 -0.01 0.20 0.79 -0.51 4.01 4.47 3g4sX1 GLU 82 H -0.14 0.69 0.35 -0.55 8.60 8.95 3g4sX1 GLU 82 HA -0.08 0.07 0.53 -0.75 4.29 4.07 3g4sX1 GLU 82 HB2 -0.13 0.24 0.18 -0.04 2.09 2.34 3g4sX1 GLU 82 HB3 -0.11 0.01 -0.00 -0.04 1.99 1.85 3g4sX1 GLU 82 HG2 -0.19 -0.08 -0.09 -0.04 2.34 1.94 3g4sX1 GLU 82 HG3 -0.32 0.03 -0.03 -0.04 2.34 1.98 3g4sX1 ALA 83 H -0.09 0.41 0.10 -0.55 8.40 8.27 3g4sX1 ALA 83 HA -0.09 0.11 0.90 -0.75 4.34 4.51 3g4sX1 ALA 83 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.21 3g4sX1 ILE 84 H -0.01 0.19 0.20 -0.55 8.25 8.08 3g4sX1 ILE 84 HA -0.03 0.25 0.93 -0.75 4.18 4.57 3g4sX1 ILE 84 HB 0.10 -0.05 0.12 -0.04 1.89 2.03 3g4sX1 ILE 84 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.49 3g4sX1 ILE 84 HG13 -0.01 -0.06 -0.23 -0.04 1.21 0.86 3g4sX1 ILE 84 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 3g4sX1 ILE 84 HD13 0.17 -0.01 -0.04 -0.04 0.88 0.96 3g4sX1 VAL 85 H -0.02 0.56 0.35 -0.55 8.24 8.58 3g4sX1 VAL 85 HA -0.05 0.30 1.14 -0.75 4.13 4.77 3g4sX1 VAL 85 HB -0.02 -0.09 -0.01 -0.04 2.12 1.96 3g4sX1 VAL 85 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 3g4sX1 VAL 85 HG23 -0.10 0.03 -0.30 -0.04 0.95 0.53 3g4sX1 GLU 86 H -0.00 0.82 0.41 -0.55 8.60 9.28 3g4sX1 GLU 86 HA 0.01 -0.03 0.81 -0.75 4.29 4.32 3g4sX1 GLU 86 HB2 0.01 -0.08 0.18 -0.04 2.09 2.16 3g4sX1 GLU 86 HB3 0.01 0.01 -0.08 -0.04 1.99 1.88 3g4sX1 GLU 86 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 3g4sX1 GLU 86 HG3 0.01 0.10 -0.15 -0.04 2.34 2.25 3g4sX1 ALA 87 H 0.02 0.01 0.18 -0.55 8.40 8.05 3g4sX1 ALA 87 HA 0.02 0.21 0.58 -0.75 4.34 4.41 3g4sX1 ALA 87 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 3g4sX1 GLU 88 H 0.02 0.25 0.07 -0.55 8.60 8.40 3g4sX1 GLU 88 HA 0.02 0.25 0.61 -0.75 4.29 4.42 3g4sX1 GLU 88 HB2 0.02 0.04 -0.02 -0.04 2.09 2.10 3g4sX1 GLU 88 HB3 0.02 -0.00 -0.14 -0.04 1.99 1.83 3g4sX1 GLU 88 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 3g4sX1 GLU 88 HG3 0.02 0.00 0.03 -0.04 2.34 2.35