============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 35 1.040 -59.524 43.273 1.838 -99.200 -91.000 TRP6 35 1.020 -60.617 41.370 2.701 -99.200 -91.000 TYR 36 0.840 -64.928 46.783 -3.241 -99.200 -91.000 TYR 49 0.840 -56.002 51.536 -4.223 -99.200 -91.000 PHE 53 1.000 -50.277 50.915 -2.597 -99.200 -91.000 TYR 55 0.840 -61.422 55.351 -2.635 -99.200 -91.000 PHE 62 1.000 -62.220 50.779 8.244 -99.200 -91.000 PHE 71 1.000 -54.478 38.438 -1.520 -99.200 -91.000 PHE 83 1.000 -74.730 46.193 11.675 -99.200 -91.000 TYR 86 0.840 -66.291 45.654 7.172 -99.200 -91.000 TYR 87 0.840 -70.138 41.758 0.505 -99.200 -91.000 TYR 92 0.840 -53.938 36.254 -11.219 -99.200 -91.000 PHE 98 1.000 -67.794 43.003 -5.799 -99.200 -91.000 PHE 116 1.000 -92.507 54.214 23.612 -99.200 -91.000 PHE 118 1.000 -96.992 53.054 18.462 -99.200 -91.000 PHE 139 1.000 -84.639 44.973 21.550 -99.200 -91.000 TYR 140 0.840 -75.944 43.838 22.501 -99.200 -91.000 TRP 148 1.040 -99.067 40.812 20.081 -99.200 -91.000 TRP6 148 1.020 -99.596 43.104 20.312 -99.200 -91.000 TYR 173 0.840 -79.430 44.086 17.415 -99.200 -91.000 TYR 186 0.840 -109.741 46.769 18.025 -99.200 -91.000 HIS 189 0.900 -111.716 38.523 22.081 -99.200 -91.000 TYR 192 0.840 -107.593 43.821 21.700 -99.200 -91.000 HIS 198 0.900 -83.720 42.622 26.103 -99.200 -91.000 PHE 209 1.000 -105.462 49.111 22.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6jE1 ASP 1 HA 0.02 -0.06 0.15 -0.75 4.63 3.98 3g6jE1 ASP 1 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.67 3g6jE1 ASP 1 HB3 0.01 0.03 -0.09 -0.04 2.70 2.61 3g6jE1 ILE 2 H 0.02 0.15 0.06 -0.55 8.25 7.94 3g6jE1 ILE 2 HA 0.03 0.11 0.81 -0.75 4.18 4.38 3g6jE1 ILE 2 HB 0.05 0.01 0.11 -0.04 1.89 2.01 3g6jE1 ILE 2 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 3g6jE1 ILE 2 HG13 0.08 -0.02 -0.21 -0.04 1.21 1.02 3g6jE1 ILE 2 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.66 3g6jE1 ILE 2 HD13 0.24 -0.00 -0.12 -0.04 0.88 0.96 3g6jE1 GLN 3 H 0.01 0.15 0.15 -0.55 8.47 8.24 3g6jE1 GLN 3 HA 0.01 0.14 0.72 -0.75 4.36 4.48 3g6jE1 GLN 3 HB2 0.01 0.01 0.11 -0.04 2.15 2.25 3g6jE1 GLN 3 HB3 0.02 0.01 -0.01 -0.04 2.02 1.99 3g6jE1 GLN 3 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3g6jE1 GLN 3 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 3g6jE1 GLN 3 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 3g6jE1 GLN 3 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 3g6jE1 MET 4 H 0.01 0.22 0.23 -0.55 8.47 8.38 3g6jE1 MET 4 HA 0.01 0.35 1.02 -0.75 4.52 5.14 3g6jE1 MET 4 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 3g6jE1 MET 4 HB3 -0.03 -0.04 -0.05 -0.04 2.03 1.87 3g6jE1 MET 4 HG2 -0.02 -0.03 -0.29 -0.04 2.63 2.25 3g6jE1 MET 4 HG3 -0.06 0.03 -0.08 -0.04 2.56 2.41 3g6jE1 MET 4 HE3 -0.17 -0.01 -0.24 -0.04 2.10 1.64 3g6jE1 THR 5 H 0.04 0.55 0.31 -0.55 8.28 8.63 3g6jE1 THR 5 HA 0.04 0.10 0.88 -0.75 4.39 4.66 3g6jE1 THR 5 HB 0.05 -0.02 0.06 -0.04 4.32 4.36 3g6jE1 THR 5 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 3g6jE1 GLN 6 H 0.07 0.12 0.18 -0.55 8.47 8.29 3g6jE1 GLN 6 HA 0.13 0.28 1.01 -0.75 4.36 5.02 3g6jE1 GLN 6 HB2 0.09 -0.11 0.08 -0.04 2.15 2.18 3g6jE1 GLN 6 HB3 0.10 -0.07 0.09 -0.04 2.02 2.10 3g6jE1 GLN 6 HG2 0.18 0.14 -0.23 -0.04 2.40 2.45 3g6jE1 GLN 6 HG3 0.27 0.10 -0.04 -0.04 2.39 2.68 3g6jE1 GLN 6 HE21 0.19 0.59 0.19 -0.04 6.97 7.90 3g6jE1 GLN 6 HE22 0.23 0.08 -0.14 -0.04 7.69 7.82 3g6jE1 SER 7 H 0.13 0.69 0.35 -0.55 8.46 9.08 3g6jE1 SER 7 HA 0.07 0.03 0.59 -0.75 4.49 4.43 3g6jE1 SER 7 HB2 0.05 -0.03 0.09 -0.04 3.95 4.02 3g6jE1 SER 7 HB3 0.06 0.02 -0.09 -0.04 3.93 3.87 3g6jE1 PRO 8 HA 0.04 0.03 0.43 -0.51 4.44 4.44 3g6jE1 PRO 8 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 3g6jE1 PRO 8 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 3g6jE1 PRO 8 HG2 0.03 -0.00 -0.18 -0.04 2.03 1.84 3g6jE1 PRO 8 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 3g6jE1 PRO 8 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 3g6jE1 PRO 8 HD3 0.02 0.18 0.36 -0.04 3.65 4.18 3g6jE1 SER 9 H 0.04 0.11 0.19 -0.55 8.46 8.26 3g6jE1 SER 9 HA 0.04 0.21 0.47 -0.75 4.49 4.46 3g6jE1 SER 9 HB2 0.04 0.03 0.10 -0.04 3.95 4.07 3g6jE1 SER 9 HB3 0.04 0.02 0.17 -0.04 3.93 4.12 3g6jE1 SER 10 H 0.04 0.14 -0.11 -0.55 8.46 7.97 3g6jE1 SER 10 HA 0.04 0.18 0.68 -0.75 4.49 4.63 3g6jE1 SER 10 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 3g6jE1 SER 10 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 3g6jE1 LEU 11 H 0.05 0.65 0.32 -0.55 8.37 8.85 3g6jE1 LEU 11 HA 0.04 0.06 0.74 -0.75 4.35 4.43 3g6jE1 LEU 11 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 3g6jE1 LEU 11 HB3 0.02 0.03 -0.25 -0.04 1.64 1.40 3g6jE1 LEU 11 HG 0.02 -0.00 -0.06 -0.04 1.64 1.57 3g6jE1 LEU 11 HD13 0.01 0.00 -0.42 -0.04 0.93 0.47 3g6jE1 LEU 11 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 3g6jE1 SER 12 H 0.04 0.17 0.20 -0.55 8.46 8.32 3g6jE1 SER 12 HA 0.08 0.29 0.97 -0.75 4.49 5.08 3g6jE1 SER 12 HB2 0.08 -0.04 0.01 -0.04 3.95 3.95 3g6jE1 SER 12 HB3 0.06 -0.02 0.06 -0.04 3.93 3.98 3g6jE1 ALA 13 H 0.06 0.57 0.27 -0.55 8.40 8.75 3g6jE1 ALA 13 HA 0.02 0.05 0.52 -0.75 4.34 4.17 3g6jE1 ALA 13 HB3 0.00 0.04 -0.17 -0.04 1.41 1.24 3g6jE1 SER 14 H -0.00 0.15 0.13 -0.55 8.46 8.19 3g6jE1 SER 14 HA -0.02 0.16 0.76 -0.75 4.49 4.64 3g6jE1 SER 14 HB2 -0.02 0.00 0.02 -0.04 3.95 3.92 3g6jE1 SER 14 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 3g6jE1 VAL 15 H -0.04 0.20 0.15 -0.55 8.24 8.01 3g6jE1 VAL 15 HA -0.02 -0.01 0.12 -0.75 4.13 3.46 3g6jE1 VAL 15 HB -0.04 -0.01 0.10 -0.04 2.12 2.13 3g6jE1 VAL 15 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 3g6jE1 VAL 15 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 3g6jE1 GLY 16 H -0.04 0.61 0.15 -0.55 8.43 8.61 3g6jE1 GLY 16 HA2 -0.04 0.01 0.30 -0.51 4.01 3.76 3g6jE1 GLY 16 HA3 -0.03 0.08 0.61 -0.51 4.01 4.16 3g6jE1 ASP 17 H -0.04 0.31 -0.10 -0.55 8.40 8.02 3g6jE1 ASP 17 HA -0.04 0.13 0.56 -0.75 4.63 4.53 3g6jE1 ASP 17 HB2 -0.03 -0.00 -0.03 -0.04 2.71 2.61 3g6jE1 ASP 17 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 3g6jE1 ARG 18 H -0.05 0.07 0.17 -0.55 8.46 8.11 3g6jE1 ARG 18 HA -0.08 0.29 0.86 -0.75 4.34 4.65 3g6jE1 ARG 18 HB2 -0.06 0.06 0.16 -0.04 1.90 2.01 3g6jE1 ARG 18 HB3 -0.05 -0.10 0.22 -0.04 1.80 1.82 3g6jE1 ARG 18 HG2 -0.06 -0.05 -0.31 -0.04 1.67 1.20 3g6jE1 ARG 18 HG3 -0.08 0.09 -0.08 -0.04 1.67 1.57 3g6jE1 ARG 18 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 3g6jE1 ARG 18 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.04 3g6jE1 VAL 19 H -0.11 0.97 0.34 -0.55 8.24 8.88 3g6jE1 VAL 19 HA -0.08 0.13 0.81 -0.75 4.13 4.24 3g6jE1 VAL 19 HB -0.17 -0.14 -0.01 -0.04 2.12 1.76 3g6jE1 VAL 19 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.72 3g6jE1 VAL 19 HG23 -0.09 0.03 -0.20 -0.04 0.95 0.65 3g6jE1 THR 20 H -0.09 0.19 0.05 -0.55 8.28 7.88 3g6jE1 THR 20 HA -0.17 0.27 0.84 -0.75 4.39 4.58 3g6jE1 THR 20 HB -0.08 0.02 -0.05 -0.04 4.32 4.17 3g6jE1 THR 20 HG23 -0.09 0.01 -0.20 -0.04 1.22 0.90 3g6jE1 ILE 21 H -0.25 0.27 0.14 -0.55 8.25 7.86 3g6jE1 ILE 21 HA -0.03 0.19 0.93 -0.75 4.18 4.52 3g6jE1 ILE 21 HB -0.28 -0.10 0.04 -0.04 1.89 1.51 3g6jE1 ILE 21 HG12 -0.04 0.07 -0.09 -0.04 1.49 1.40 3g6jE1 ILE 21 HG13 -0.16 -0.12 -0.16 -0.04 1.21 0.72 3g6jE1 ILE 21 HG23 0.18 0.03 -0.14 -0.04 0.93 0.96 3g6jE1 ILE 21 HD13 -0.16 -0.00 -0.10 -0.04 0.88 0.58 3g6jE1 THR 22 H 0.10 0.66 0.41 -0.55 8.28 8.91 3g6jE1 THR 22 HA 0.22 0.23 1.19 -0.75 4.39 5.28 3g6jE1 THR 22 HB 0.13 0.03 0.09 -0.04 4.32 4.53 3g6jE1 THR 22 HG23 0.03 0.01 -0.18 -0.04 1.22 1.03 3g6jE1 CYS 23 H 0.40 0.72 0.39 -0.55 8.50 9.45 3g6jE1 CYS 23 HA 0.17 0.18 0.90 -0.75 4.58 5.08 3g6jE1 CYS 23 HB2 0.19 -0.03 -0.15 -0.04 2.97 2.95 3g6jE1 CYS 23 HB3 0.13 -0.03 -0.08 -0.04 2.97 2.94 3g6jE1 ARG 24 H 0.10 0.41 0.28 -0.55 8.46 8.70 3g6jE1 ARG 24 HA 0.14 0.28 1.09 -0.75 4.34 5.09 3g6jE1 ARG 24 HB2 0.08 -0.04 -0.09 -0.04 1.90 1.81 3g6jE1 ARG 24 HB3 0.06 -0.04 0.09 -0.04 1.80 1.88 3g6jE1 ARG 24 HG2 0.04 0.06 -0.06 -0.04 1.67 1.67 3g6jE1 ARG 24 HG3 0.05 0.17 0.19 -0.04 1.67 2.04 3g6jE1 ARG 24 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 3g6jE1 ARG 24 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.17 3g6jE1 ALA 25 H 0.09 0.60 0.31 -0.55 8.40 8.85 3g6jE1 ALA 25 HA 0.04 0.25 1.01 -0.75 4.34 4.88 3g6jE1 ALA 25 HB3 0.07 -0.02 0.04 -0.04 1.41 1.46 3g6jE1 SER 26 H 0.01 0.32 0.29 -0.55 8.46 8.55 3g6jE1 SER 26 HA 0.01 0.07 0.48 -0.75 4.49 4.30 3g6jE1 SER 26 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 3g6jE1 SER 26 HB3 0.01 0.05 0.25 -0.04 3.93 4.21 3g6jE1 GLN 27 H -0.01 0.13 -0.04 -0.55 8.47 8.01 3g6jE1 GLN 27 HA -0.01 0.14 0.53 -0.75 4.36 4.27 3g6jE1 GLN 27 HB2 -0.00 -0.09 0.15 -0.04 2.15 2.17 3g6jE1 GLN 27 HB3 0.01 0.09 -0.07 -0.04 2.02 2.01 3g6jE1 GLN 27 HG2 -0.01 -0.12 -0.07 -0.04 2.40 2.16 3g6jE1 GLN 27 HG3 -0.03 0.15 -0.22 -0.04 2.39 2.25 3g6jE1 GLN 27 HE21 0.03 0.07 -0.05 -0.04 6.97 6.98 3g6jE1 GLN 27 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 3g6jE1 ASP 28 H -0.04 0.10 0.10 -0.55 8.40 8.02 3g6jE1 ASP 28 HA -0.07 0.11 0.27 -0.75 4.63 4.19 3g6jE1 ASP 28 HB2 -0.03 0.04 0.12 -0.04 2.71 2.79 3g6jE1 ASP 28 HB3 -0.04 0.03 0.11 -0.04 2.70 2.75 3g6jE1 VAL 29 H -0.09 0.42 0.38 -0.55 8.24 8.40 3g6jE1 VAL 29 HA -1.27 0.13 0.76 -0.75 4.13 3.00 3g6jE1 VAL 29 HB 0.01 0.20 0.04 -0.04 2.12 2.33 3g6jE1 VAL 29 HG13 -0.09 -0.04 -0.04 -0.04 0.97 0.76 3g6jE1 VAL 29 HG23 -0.32 0.02 -0.19 -0.04 0.95 0.41 3g6jE1 SER 30 H -0.06 0.05 0.10 -0.55 8.46 8.00 3g6jE1 SER 30 HA 0.05 0.01 0.39 -0.75 4.49 4.19 3g6jE1 SER 30 HB2 0.09 0.06 0.19 -0.04 3.95 4.25 3g6jE1 SER 30 HB3 0.09 0.05 0.04 -0.04 3.93 4.08 3g6jE1 THR 31 H 0.13 0.13 0.22 -0.55 8.28 8.21 3g6jE1 THR 31 HA 0.28 0.23 0.55 -0.75 4.39 4.69 3g6jE1 THR 31 HB 0.12 -0.04 0.08 -0.04 4.32 4.44 3g6jE1 THR 31 HG23 0.09 -0.03 -0.05 -0.04 1.22 1.19 3g6jE1 ALA 32 H 0.10 0.47 -0.10 -0.55 8.40 8.32 3g6jE1 ALA 32 HA 0.02 0.06 0.32 -0.75 4.34 3.98 3g6jE1 ALA 32 HB3 0.10 -0.01 0.17 -0.04 1.41 1.64 3g6jE1 VAL 33 H -0.07 0.47 0.39 -0.55 8.24 8.48 3g6jE1 VAL 33 HA -0.32 0.36 0.94 -0.75 4.13 4.35 3g6jE1 VAL 33 HB -0.74 -0.03 -0.22 -0.04 2.12 1.09 3g6jE1 VAL 33 HG13 -0.61 -0.02 -0.31 -0.04 0.97 -0.02 3g6jE1 VAL 33 HG23 -0.96 0.02 -0.30 -0.04 0.95 -0.34 3g6jE1 ALA 34 H -0.36 0.66 0.38 -0.55 8.40 8.53 3g6jE1 ALA 34 HA -0.08 0.19 0.85 -0.75 4.34 4.54 3g6jE1 ALA 34 HB3 -0.17 -0.01 0.06 -0.04 1.41 1.25 3g6jE1 TRP 35 H 0.03 0.58 0.36 -0.55 7.97 8.39 3g6jE1 TRP 35 HA 0.03 0.35 1.13 -0.75 4.62 5.37 3g6jE1 TRP 35 HB2 -0.01 -0.13 0.14 -0.04 3.23 3.19 3g6jE1 TRP 35 HB3 0.07 0.07 -0.00 -0.04 3.23 3.33 3g6jE1 TRP 35 HD1 0.01 0.00 -0.22 -0.04 7.22 6.97 3g6jE1 TRP 35 HE1 0.08 0.06 -0.27 -0.04 10.20 10.03 3g6jE1 TRP 35 HE3 0.13 0.12 -0.22 -0.04 7.59 7.59 3g6jE1 TRP 35 HZ2 0.11 0.01 -0.38 -0.04 7.44 7.14 3g6jE1 TRP 35 HZ3 0.08 0.01 -0.33 -0.04 7.13 6.85 3g6jE1 TRP 35 HH2 0.07 0.02 -0.49 -0.04 7.19 6.75 3g6jE1 TYR 36 H 0.48 0.60 0.38 -0.55 8.29 9.21 3g6jE1 TYR 36 HA 0.16 0.28 1.12 -0.75 4.56 5.37 3g6jE1 TYR 36 HB2 0.28 -0.07 -0.02 -0.04 3.06 3.21 3g6jE1 TYR 36 HB3 0.13 0.03 -0.05 -0.04 2.98 3.05 3g6jE1 TYR 36 HD2 0.14 0.01 -0.41 -0.04 7.15 6.85 3g6jE1 TYR 36 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.56 3g6jE1 GLN 37 H 0.15 0.67 0.39 -0.55 8.47 9.13 3g6jE1 GLN 37 HA -0.36 0.27 0.99 -0.75 4.36 4.51 3g6jE1 GLN 37 HB2 -0.03 -0.02 -0.04 -0.04 2.15 2.01 3g6jE1 GLN 37 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 3g6jE1 GLN 37 HG2 -0.24 -0.03 -0.30 -0.04 2.40 1.80 3g6jE1 GLN 37 HG3 -0.72 0.03 -0.11 -0.04 2.39 1.56 3g6jE1 GLN 37 HE21 0.24 -0.02 -0.11 -0.04 6.97 7.04 3g6jE1 GLN 37 HE22 0.32 0.03 -0.13 -0.04 7.69 7.87 3g6jE1 GLN 38 H -0.28 0.59 0.25 -0.55 8.47 8.49 3g6jE1 GLN 38 HA -0.03 0.14 0.77 -0.75 4.36 4.48 3g6jE1 GLN 38 HB2 0.10 -0.09 -0.18 -0.04 2.15 1.94 3g6jE1 GLN 38 HB3 0.07 -0.06 0.08 -0.04 2.02 2.07 3g6jE1 GLN 38 HG2 -0.01 0.27 -0.16 -0.04 2.40 2.46 3g6jE1 GLN 38 HG3 -0.02 -0.00 -0.19 -0.04 2.39 2.13 3g6jE1 GLN 38 HE21 -0.09 -0.11 0.00 -0.04 6.97 6.74 3g6jE1 GLN 38 HE22 -0.06 0.39 0.13 -0.04 7.69 8.11 3g6jE1 LYS 39 H -0.04 0.14 0.01 -0.55 8.42 7.98 3g6jE1 LYS 39 HA -0.06 0.17 0.71 -0.75 4.32 4.38 3g6jE1 LYS 39 HB2 0.01 -0.06 0.01 -0.04 1.87 1.80 3g6jE1 LYS 39 HB3 0.05 0.08 0.00 -0.04 1.79 1.89 3g6jE1 LYS 39 HG2 0.06 -0.04 0.05 -0.04 1.46 1.49 3g6jE1 LYS 39 HG3 0.04 0.26 0.11 -0.04 1.46 1.82 3g6jE1 LYS 39 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.48 3g6jE1 LYS 39 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3g6jE1 LYS 39 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 3g6jE1 LYS 39 HE3 0.04 -0.06 0.00 -0.04 2.99 2.93 3g6jE1 PRO 40 HA 0.03 -0.00 0.42 -0.51 4.44 4.38 3g6jE1 PRO 40 HB2 0.09 0.01 -0.03 -0.04 2.28 2.31 3g6jE1 PRO 40 HB3 0.13 0.01 0.08 -0.04 2.02 2.20 3g6jE1 PRO 40 HG2 0.14 0.02 0.08 -0.04 2.03 2.23 3g6jE1 PRO 40 HG3 0.34 0.04 0.03 -0.04 2.03 2.40 3g6jE1 PRO 40 HD2 0.15 0.14 0.20 -0.04 3.68 4.12 3g6jE1 PRO 40 HD3 0.07 0.13 0.13 -0.04 3.65 3.94 3g6jE1 GLY 41 H 0.02 0.10 0.17 -0.55 8.43 8.17 3g6jE1 GLY 41 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 3g6jE1 GLY 41 HA3 0.02 0.03 0.42 -0.51 4.01 3.96 3g6jE1 LYS 42 H -0.01 0.31 -0.04 -0.55 8.42 8.13 3g6jE1 LYS 42 HA -0.01 0.09 0.74 -0.75 4.32 4.39 3g6jE1 LYS 42 HB2 0.00 0.04 -0.21 -0.04 1.87 1.67 3g6jE1 LYS 42 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 3g6jE1 LYS 42 HG2 0.02 0.15 -0.68 -0.04 1.46 0.90 3g6jE1 LYS 42 HG3 0.02 -0.07 -0.16 -0.04 1.46 1.21 3g6jE1 LYS 42 HD2 0.00 0.04 0.18 -0.04 1.69 1.87 3g6jE1 LYS 42 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3g6jE1 LYS 42 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3g6jE1 LYS 42 HE3 0.01 -0.04 0.04 -0.04 2.99 2.95 3g6jE1 ALA 43 H -0.02 0.09 0.12 -0.55 8.40 8.05 3g6jE1 ALA 43 HA -0.06 0.07 0.55 -0.75 4.34 4.15 3g6jE1 ALA 43 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 3g6jE1 PRO 44 HA 0.00 0.19 0.58 -0.51 4.44 4.70 3g6jE1 PRO 44 HB2 -0.16 -0.04 -0.10 -0.04 2.28 1.95 3g6jE1 PRO 44 HB3 -0.04 -0.02 -0.04 -0.04 2.02 1.88 3g6jE1 PRO 44 HG2 -0.36 -0.00 0.02 -0.04 2.03 1.64 3g6jE1 PRO 44 HG3 -0.18 0.06 0.03 -0.04 2.03 1.90 3g6jE1 PRO 44 HD2 -0.15 0.04 0.20 -0.04 3.68 3.73 3g6jE1 PRO 44 HD3 -0.12 0.20 0.25 -0.04 3.65 3.94 3g6jE1 LYS 45 H 0.10 0.65 0.39 -0.55 8.42 9.02 3g6jE1 LYS 45 HA 0.09 0.12 0.87 -0.75 4.32 4.65 3g6jE1 LYS 45 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 3g6jE1 LYS 45 HB3 0.07 0.06 -0.02 -0.04 1.79 1.86 3g6jE1 LYS 45 HG2 0.05 0.04 0.00 -0.04 1.46 1.52 3g6jE1 LYS 45 HG3 0.03 0.11 -0.23 -0.04 1.46 1.33 3g6jE1 LYS 45 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.62 3g6jE1 LYS 45 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 3g6jE1 LYS 45 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3g6jE1 LYS 45 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 3g6jE1 LEU 46 H 0.06 0.15 0.12 -0.55 8.37 8.15 3g6jE1 LEU 46 HA -0.15 0.09 0.60 -0.75 4.35 4.13 3g6jE1 LEU 46 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.57 3g6jE1 LEU 46 HB3 -0.56 0.01 0.10 -0.04 1.64 1.15 3g6jE1 LEU 46 HG -0.17 0.01 -0.39 -0.04 1.64 1.06 3g6jE1 LEU 46 HD13 -0.40 0.03 -0.08 -0.04 0.93 0.44 3g6jE1 LEU 46 HD23 -0.61 -0.01 -0.10 -0.04 0.89 0.12 3g6jE1 LEU 47 H -0.08 0.63 0.44 -0.55 8.37 8.82 3g6jE1 LEU 47 HA 0.05 0.19 0.89 -0.75 4.35 4.73 3g6jE1 LEU 47 HB2 0.09 -0.03 0.07 -0.04 1.64 1.72 3g6jE1 LEU 47 HB3 -0.08 -0.02 -0.06 -0.04 1.64 1.44 3g6jE1 LEU 47 HG -0.00 0.04 -0.16 -0.04 1.64 1.48 3g6jE1 LEU 47 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 3g6jE1 LEU 47 HD23 -0.51 0.02 -0.10 -0.04 0.89 0.25 3g6jE1 ILE 48 H 0.10 0.30 0.33 -0.55 8.25 8.43 3g6jE1 ILE 48 HA 0.17 0.36 0.95 -0.75 4.18 4.91 3g6jE1 ILE 48 HB 0.43 -0.14 0.00 -0.04 1.89 2.14 3g6jE1 ILE 48 HG12 0.11 -0.11 -0.36 -0.04 1.49 1.09 3g6jE1 ILE 48 HG13 0.05 0.03 -0.29 -0.04 1.21 0.95 3g6jE1 ILE 48 HG23 0.18 0.03 -0.49 -0.04 0.93 0.62 3g6jE1 ILE 48 HD13 0.09 0.08 -0.34 -0.04 0.88 0.66 3g6jE1 TYR 49 H -0.02 0.78 0.25 -0.55 8.29 8.74 3g6jE1 TYR 49 HA -0.01 0.13 0.81 -0.75 4.56 4.75 3g6jE1 TYR 49 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.03 3g6jE1 TYR 49 HB3 -0.04 0.01 -0.16 -0.04 2.98 2.75 3g6jE1 TYR 49 HD2 0.06 -0.03 -0.19 -0.04 7.15 6.95 3g6jE1 TYR 49 HE2 0.04 0.02 -0.21 -0.04 6.85 6.65 3g6jE1 SER 50 H 0.13 0.15 0.17 -0.55 8.46 8.37 3g6jE1 SER 50 HA 0.09 0.12 0.47 -0.75 4.49 4.42 3g6jE1 SER 50 HB2 0.06 -0.03 -0.12 -0.04 3.95 3.82 3g6jE1 SER 50 HB3 0.03 0.03 0.34 -0.04 3.93 4.29 3g6jE1 ALA 51 H 0.09 0.48 0.07 -0.55 8.40 8.49 3g6jE1 ALA 51 HA 0.25 -0.02 0.22 -0.75 4.34 4.03 3g6jE1 ALA 51 HB3 0.27 0.05 -0.01 -0.04 1.41 1.68 3g6jE1 SER 52 H 0.15 0.52 -0.27 -0.55 8.46 8.31 3g6jE1 SER 52 HA 0.05 0.04 0.74 -0.75 4.49 4.57 3g6jE1 SER 52 HB2 -0.10 0.09 0.10 -0.04 3.95 4.00 3g6jE1 SER 52 HB3 0.01 -0.07 -0.31 -0.04 3.93 3.52 3g6jE1 PHE 53 H 0.10 0.37 0.13 -0.55 8.34 8.40 3g6jE1 PHE 53 HA -0.14 0.08 0.70 -0.75 4.62 4.50 3g6jE1 PHE 53 HB2 -1.07 0.14 0.19 -0.04 3.15 2.36 3g6jE1 PHE 53 HB3 -0.56 0.01 -0.03 -0.04 3.06 2.44 3g6jE1 PHE 53 HD2 -0.10 0.07 0.12 -0.04 7.28 7.34 3g6jE1 PHE 53 HE2 -0.01 -0.01 0.04 -0.04 7.38 7.37 3g6jE1 PHE 53 HZ 0.00 -0.03 0.02 -0.04 7.32 7.28 3g6jE1 LEU 54 H 0.01 0.14 0.22 -0.55 8.37 8.19 3g6jE1 LEU 54 HA 0.12 0.10 0.50 -0.75 4.35 4.32 3g6jE1 LEU 54 HB2 0.04 0.01 0.14 -0.04 1.64 1.79 3g6jE1 LEU 54 HB3 0.07 -0.10 0.14 -0.04 1.64 1.71 3g6jE1 LEU 54 HG 0.11 0.15 -0.13 -0.04 1.64 1.74 3g6jE1 LEU 54 HD13 0.14 0.04 -0.15 -0.04 0.93 0.91 3g6jE1 LEU 54 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 3g6jE1 TYR 55 H 0.33 0.85 0.35 -0.55 8.29 9.26 3g6jE1 TYR 55 HA 0.32 -0.07 0.37 -0.75 4.56 4.43 3g6jE1 TYR 55 HB2 0.20 -0.11 -0.21 -0.04 3.06 2.90 3g6jE1 TYR 55 HB3 0.09 0.13 -0.06 -0.04 2.98 3.10 3g6jE1 TYR 55 HD2 0.01 0.09 0.00 -0.04 7.15 7.20 3g6jE1 TYR 55 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.77 3g6jE1 SER 56 H -0.50 0.03 0.16 -0.55 8.46 7.60 3g6jE1 SER 56 HA -0.11 0.07 0.35 -0.75 4.49 4.06 3g6jE1 SER 56 HB2 -0.21 -0.01 0.16 -0.04 3.95 3.85 3g6jE1 SER 56 HB3 -0.40 -0.00 0.07 -0.04 3.93 3.55 3g6jE1 GLY 57 H -0.06 0.13 0.11 -0.55 8.43 8.06 3g6jE1 GLY 57 HA2 -0.03 -0.05 0.36 -0.51 4.01 3.78 3g6jE1 GLY 57 HA3 -0.06 0.13 0.69 -0.51 4.01 4.26 3g6jE1 VAL 58 H -0.00 0.40 -0.46 -0.55 8.24 7.63 3g6jE1 VAL 58 HA 0.05 0.01 0.34 -0.75 4.13 3.78 3g6jE1 VAL 58 HB 0.09 0.12 0.09 -0.04 2.12 2.38 3g6jE1 VAL 58 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.80 3g6jE1 VAL 58 HG23 0.09 -0.03 0.06 -0.04 0.95 1.04 3g6jE1 PRO 59 HA 0.11 0.06 0.43 -0.51 4.44 4.53 3g6jE1 PRO 59 HB2 0.24 -0.11 0.02 -0.04 2.28 2.39 3g6jE1 PRO 59 HB3 0.11 -0.00 0.14 -0.04 2.02 2.22 3g6jE1 PRO 59 HG2 0.39 0.01 0.07 -0.04 2.03 2.46 3g6jE1 PRO 59 HG3 0.16 0.08 0.12 -0.04 2.03 2.35 3g6jE1 PRO 59 HD2 0.31 0.06 0.17 -0.04 3.68 4.18 3g6jE1 PRO 59 HD3 0.14 0.20 0.23 -0.04 3.65 4.18 3g6jE1 SER 60 H 0.05 0.09 0.19 -0.55 8.46 8.24 3g6jE1 SER 60 HA 0.05 0.23 0.40 -0.75 4.49 4.42 3g6jE1 SER 60 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 3g6jE1 SER 60 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 3g6jE1 ARG 61 H -0.04 -0.03 -0.21 -0.55 8.46 7.63 3g6jE1 ARG 61 HA -0.11 0.08 0.43 -0.75 4.34 3.98 3g6jE1 ARG 61 HB2 -0.25 -0.27 0.09 -0.04 1.90 1.44 3g6jE1 ARG 61 HB3 -0.14 0.02 0.09 -0.04 1.80 1.73 3g6jE1 ARG 61 HG2 -0.24 -0.06 -0.03 -0.04 1.67 1.29 3g6jE1 ARG 61 HG3 -0.88 0.05 -0.21 -0.04 1.67 0.59 3g6jE1 ARG 61 HD2 -0.28 0.05 -0.12 -0.04 3.22 2.83 3g6jE1 ARG 61 HD3 -0.15 0.02 0.01 -0.04 3.22 3.06 3g6jE1 PHE 62 H 0.01 0.14 -0.34 -0.55 8.34 7.60 3g6jE1 PHE 62 HA -0.07 0.16 0.73 -0.75 4.62 4.68 3g6jE1 PHE 62 HB2 0.02 0.22 -0.01 -0.04 3.15 3.34 3g6jE1 PHE 62 HB3 -0.00 -0.08 -0.08 -0.04 3.06 2.86 3g6jE1 PHE 62 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.23 3g6jE1 PHE 62 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 3g6jE1 PHE 62 HZ 0.12 0.01 -0.09 -0.04 7.32 7.32 3g6jE1 SER 63 H 0.02 0.18 0.18 -0.55 8.46 8.29 3g6jE1 SER 63 HA 0.00 0.07 0.75 -0.75 4.49 4.57 3g6jE1 SER 63 HB2 -0.04 0.08 -0.05 -0.04 3.95 3.91 3g6jE1 SER 63 HB3 -0.06 0.09 -0.17 -0.04 3.93 3.75 3g6jE1 GLY 64 H -0.01 0.23 0.20 -0.55 8.43 8.29 3g6jE1 GLY 64 HA2 -0.09 0.21 1.02 -0.51 4.01 4.65 3g6jE1 GLY 64 HA3 0.07 0.03 0.39 -0.51 4.01 3.99 3g6jE1 SER 65 H 0.10 0.42 0.35 -0.55 8.46 8.78 3g6jE1 SER 65 HA 0.04 0.04 0.43 -0.75 4.49 4.25 3g6jE1 SER 65 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 3g6jE1 SER 65 HB3 -0.02 0.12 -0.21 -0.04 3.93 3.77 3g6jE1 GLY 66 H 0.01 0.12 0.12 -0.55 8.43 8.14 3g6jE1 GLY 66 HA2 -0.12 -0.01 0.39 -0.51 4.01 3.77 3g6jE1 GLY 66 HA3 -0.12 0.21 1.06 -0.51 4.01 4.66 3g6jE1 SER 67 H -0.39 0.35 0.27 -0.55 8.46 8.14 3g6jE1 SER 67 HA -0.19 0.20 0.41 -0.75 4.49 4.16 3g6jE1 SER 67 HB2 -0.02 0.13 0.01 -0.04 3.95 4.03 3g6jE1 SER 67 HB3 -0.09 -0.03 -0.07 -0.04 3.93 3.70 3g6jE1 GLY 68 H -0.04 0.49 0.10 -0.55 8.43 8.43 3g6jE1 GLY 68 HA2 -0.04 -0.22 0.47 -0.51 4.01 3.71 3g6jE1 GLY 68 HA3 -0.10 0.16 0.51 -0.51 4.01 4.07 3g6jE1 THR 69 H -0.18 0.30 0.26 -0.55 8.28 8.12 3g6jE1 THR 69 HA 0.04 0.23 0.93 -0.75 4.39 4.83 3g6jE1 THR 69 HB -0.01 0.12 0.12 -0.04 4.32 4.51 3g6jE1 THR 69 HG23 -0.02 -0.00 -0.36 -0.04 1.22 0.79 3g6jE1 ASP 70 H -0.39 0.17 -0.01 -0.55 8.40 7.63 3g6jE1 ASP 70 HA 0.03 0.29 1.00 -0.75 4.63 5.20 3g6jE1 ASP 70 HB2 -0.12 -0.07 0.11 -0.04 2.71 2.59 3g6jE1 ASP 70 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.65 3g6jE1 PHE 71 H 0.30 0.70 0.34 -0.55 8.34 9.13 3g6jE1 PHE 71 HA 0.13 0.20 1.01 -0.75 4.62 5.21 3g6jE1 PHE 71 HB2 0.26 -0.07 -0.04 -0.04 3.15 3.25 3g6jE1 PHE 71 HB3 0.36 0.08 -0.03 -0.04 3.06 3.43 3g6jE1 PHE 71 HD2 0.08 0.11 -0.35 -0.04 7.28 7.08 3g6jE1 PHE 71 HE2 -0.01 0.05 -0.36 -0.04 7.38 7.03 3g6jE1 PHE 71 HZ -0.04 0.06 -0.38 -0.04 7.32 6.91 3g6jE1 THR 72 H 0.25 0.82 0.35 -0.55 8.28 9.15 3g6jE1 THR 72 HA 0.10 0.18 1.06 -0.75 4.39 4.98 3g6jE1 THR 72 HB -0.06 0.14 -0.04 -0.04 4.32 4.31 3g6jE1 THR 72 HG23 0.04 -0.02 -0.29 -0.04 1.22 0.91 3g6jE1 LEU 73 H -0.93 0.37 0.23 -0.55 8.37 7.50 3g6jE1 LEU 73 HA -0.77 0.13 0.81 -0.75 4.35 3.77 3g6jE1 LEU 73 HB2 -3.06 -0.04 0.04 -0.04 1.64 -1.47 3g6jE1 LEU 73 HB3 -0.90 -0.08 0.01 -0.04 1.64 0.63 3g6jE1 LEU 73 HG -0.84 -0.04 -0.05 -0.04 1.64 0.68 3g6jE1 LEU 73 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 3g6jE1 LEU 73 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.49 3g6jE1 THR 74 H -0.25 0.47 0.26 -0.55 8.28 8.21 3g6jE1 THR 74 HA -0.21 0.21 0.97 -0.75 4.39 4.61 3g6jE1 THR 74 HB -0.12 0.03 0.09 -0.04 4.32 4.27 3g6jE1 THR 74 HG23 -0.11 0.01 -0.24 -0.04 1.22 0.83 3g6jE1 ILE 75 H -0.21 0.28 0.06 -0.55 8.25 7.84 3g6jE1 ILE 75 HA -0.33 0.24 0.78 -0.75 4.18 4.13 3g6jE1 ILE 75 HB -0.21 -0.05 0.05 -0.04 1.89 1.64 3g6jE1 ILE 75 HG12 -0.36 0.03 -0.13 -0.04 1.49 0.99 3g6jE1 ILE 75 HG13 -0.25 -0.06 -0.23 -0.04 1.21 0.63 3g6jE1 ILE 75 HG23 -0.37 -0.02 -0.27 -0.04 0.93 0.22 3g6jE1 ILE 75 HD13 -0.21 -0.00 -0.11 -0.04 0.88 0.51 3g6jE1 SER 76 H -0.21 0.30 0.07 -0.55 8.46 8.07 3g6jE1 SER 76 HA -0.11 0.07 0.45 -0.75 4.49 4.15 3g6jE1 SER 76 HB2 -0.08 -0.02 -0.02 -0.04 3.95 3.78 3g6jE1 SER 76 HB3 -0.10 0.09 0.03 -0.04 3.93 3.91 3g6jE1 SER 77 H -0.16 0.03 -0.08 -0.55 8.46 7.70 3g6jE1 SER 77 HA -0.08 0.34 0.54 -0.75 4.49 4.54 3g6jE1 SER 77 HB2 -0.07 0.04 -0.06 -0.04 3.95 3.82 3g6jE1 SER 77 HB3 -0.09 -0.10 0.13 -0.04 3.93 3.83 3g6jE1 LEU 78 H -0.08 0.64 -0.13 -0.55 8.37 8.26 3g6jE1 LEU 78 HA -0.11 0.00 0.16 -0.75 4.35 3.65 3g6jE1 LEU 78 HB2 -0.06 0.18 -0.07 -0.04 1.64 1.65 3g6jE1 LEU 78 HB3 -0.04 -0.10 -0.08 -0.04 1.64 1.38 3g6jE1 LEU 78 HG 0.01 0.07 -0.15 -0.04 1.64 1.52 3g6jE1 LEU 78 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.75 3g6jE1 LEU 78 HD23 0.01 0.01 -0.36 -0.04 0.89 0.51 3g6jE1 GLN 79 H -0.01 0.18 0.15 -0.55 8.47 8.24 3g6jE1 GLN 79 HA -0.01 0.21 0.86 -0.75 4.36 4.67 3g6jE1 GLN 79 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 3g6jE1 GLN 79 HB3 0.02 -0.03 0.14 -0.04 2.02 2.10 3g6jE1 GLN 79 HG2 -0.05 0.22 -0.28 -0.04 2.40 2.24 3g6jE1 GLN 79 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 3g6jE1 GLN 79 HE21 -0.01 0.00 0.05 -0.04 6.97 6.97 3g6jE1 GLN 79 HE22 0.01 -0.04 0.05 -0.04 7.69 7.66 3g6jE1 PRO 80 HA 0.03 0.06 0.49 -0.51 4.44 4.50 3g6jE1 PRO 80 HB2 0.01 0.22 0.10 -0.04 2.28 2.57 3g6jE1 PRO 80 HB3 -0.02 -0.00 -0.06 -0.04 2.02 1.89 3g6jE1 PRO 80 HG2 -0.01 0.09 0.13 -0.04 2.03 2.20 3g6jE1 PRO 80 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 3g6jE1 PRO 80 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 3g6jE1 PRO 80 HD3 -0.01 0.13 0.24 -0.04 3.65 3.97 3g6jE1 GLU 81 H 0.05 0.05 -0.11 -0.55 8.60 8.05 3g6jE1 GLU 81 HA 0.09 0.17 0.54 -0.75 4.29 4.34 3g6jE1 GLU 81 HB2 0.09 0.02 0.10 -0.04 2.09 2.27 3g6jE1 GLU 81 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 3g6jE1 GLU 81 HG2 0.09 -0.06 -0.05 -0.04 2.34 2.27 3g6jE1 GLU 81 HG3 0.09 0.02 -0.02 -0.04 2.34 2.39 3g6jE1 ASP 82 H 0.12 0.24 -0.67 -0.55 8.40 7.55 3g6jE1 ASP 82 HA 0.25 0.15 0.48 -0.75 4.63 4.76 3g6jE1 ASP 82 HB2 0.12 0.09 0.01 -0.04 2.71 2.89 3g6jE1 ASP 82 HB3 0.26 -0.00 0.05 -0.04 2.70 2.97 3g6jE1 PHE 83 H 0.25 0.27 -0.38 -0.55 8.34 7.92 3g6jE1 PHE 83 HA 0.09 0.15 0.66 -0.75 4.62 4.76 3g6jE1 PHE 83 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 3g6jE1 PHE 83 HB3 0.02 0.00 0.08 -0.04 3.06 3.12 3g6jE1 PHE 83 HD2 0.04 -0.03 0.04 -0.04 7.28 7.29 3g6jE1 PHE 83 HE2 0.06 -0.06 -0.04 -0.04 7.38 7.31 3g6jE1 PHE 83 HZ 0.08 -0.08 -0.01 -0.04 7.32 7.27 3g6jE1 ALA 84 H -0.33 0.40 0.38 -0.55 8.40 8.30 3g6jE1 ALA 84 HA -0.45 0.07 0.50 -0.75 4.34 3.71 3g6jE1 ALA 84 HB3 -0.38 0.02 -0.26 -0.04 1.41 0.75 3g6jE1 THR 85 H -0.32 0.56 0.31 -0.55 8.28 8.28 3g6jE1 THR 85 HA -0.16 0.29 0.96 -0.75 4.39 4.73 3g6jE1 THR 85 HB -0.20 0.00 0.07 -0.04 4.32 4.15 3g6jE1 THR 85 HG23 -0.44 -0.00 -0.26 -0.04 1.22 0.48 3g6jE1 TYR 86 H -0.04 0.51 0.29 -0.55 8.29 8.50 3g6jE1 TYR 86 HA 0.07 0.34 1.14 -0.75 4.56 5.35 3g6jE1 TYR 86 HB2 0.05 -0.02 0.10 -0.04 3.06 3.16 3g6jE1 TYR 86 HB3 0.21 -0.00 0.01 -0.04 2.98 3.15 3g6jE1 TYR 86 HD2 0.04 0.08 -0.15 -0.04 7.15 7.08 3g6jE1 TYR 86 HE2 0.04 0.06 -0.10 -0.04 6.85 6.81 3g6jE1 TYR 87 H 0.44 0.50 0.30 -0.55 8.29 8.99 3g6jE1 TYR 87 HA 0.22 0.11 0.94 -0.75 4.56 5.07 3g6jE1 TYR 87 HB2 0.31 -0.05 -0.02 -0.04 3.06 3.27 3g6jE1 TYR 87 HB3 0.25 0.00 -0.01 -0.04 2.98 3.18 3g6jE1 TYR 87 HD2 0.07 0.13 -0.18 -0.04 7.15 7.13 3g6jE1 TYR 87 HE2 -0.03 0.10 -0.17 -0.04 6.85 6.71 3g6jE1 CYS 88 H 0.10 0.13 0.18 -0.55 8.50 8.36 3g6jE1 CYS 88 HA -0.80 0.30 0.96 -0.75 4.58 4.29 3g6jE1 CYS 88 HB2 -2.25 0.05 -0.06 -0.04 2.97 0.66 3g6jE1 CYS 88 HB3 -0.39 -0.06 0.04 -0.04 2.97 2.52 3g6jE1 GLN 89 H -0.39 0.75 0.36 -0.55 8.47 8.65 3g6jE1 GLN 89 HA -0.30 0.35 1.13 -0.75 4.36 4.78 3g6jE1 GLN 89 HB2 -0.50 -0.05 -0.12 -0.04 2.15 1.44 3g6jE1 GLN 89 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 3g6jE1 GLN 89 HG2 -0.42 0.18 -0.24 -0.04 2.40 1.88 3g6jE1 GLN 89 HG3 -1.16 -0.04 -0.23 -0.04 2.39 0.92 3g6jE1 GLN 89 HE21 -0.10 -0.05 -0.25 -0.04 6.97 6.54 3g6jE1 GLN 89 HE22 -0.19 0.17 -0.63 -0.04 7.69 7.00 3g6jE1 GLN 90 H -0.24 0.43 0.29 -0.55 8.47 8.41 3g6jE1 GLN 90 HA -0.21 0.26 1.09 -0.75 4.36 4.74 3g6jE1 GLN 90 HB2 -0.09 -0.03 0.14 -0.04 2.15 2.14 3g6jE1 GLN 90 HB3 -0.22 -0.05 0.02 -0.04 2.02 1.73 3g6jE1 GLN 90 HG2 -0.08 -0.04 -0.03 -0.04 2.40 2.21 3g6jE1 GLN 90 HG3 -0.13 0.03 0.18 -0.04 2.39 2.43 3g6jE1 GLN 90 HE21 0.02 1.34 0.03 -0.04 6.97 8.32 3g6jE1 GLN 90 HE22 0.02 -0.37 -0.11 -0.04 7.69 7.18 3g6jE1 SER 91 H -0.07 0.18 0.17 -0.55 8.46 8.19 3g6jE1 SER 91 HA -0.07 0.22 0.82 -0.75 4.49 4.71 3g6jE1 SER 91 HB2 -0.02 -0.07 -0.08 -0.04 3.95 3.74 3g6jE1 SER 91 HB3 -0.05 0.04 0.06 -0.04 3.93 3.93 3g6jE1 TYR 92 H 0.09 -0.03 0.17 -0.55 8.29 7.97 3g6jE1 TYR 92 HA -0.03 0.03 0.60 -0.75 4.56 4.40 3g6jE1 TYR 92 HB2 -0.03 -0.02 0.21 -0.04 3.06 3.17 3g6jE1 TYR 92 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 3g6jE1 TYR 92 HD2 0.00 -0.00 -0.10 -0.04 7.15 7.01 3g6jE1 TYR 92 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.74 3g6jE1 ALA 93 H -0.38 0.01 0.03 -0.55 8.40 7.51 3g6jE1 ALA 93 HA -0.04 -0.06 0.35 -0.75 4.34 3.84 3g6jE1 ALA 93 HB3 0.06 0.08 0.11 -0.04 1.41 1.62 3g6jE1 THR 94 H -0.04 0.06 0.10 -0.55 8.28 7.86 3g6jE1 THR 94 HA -0.06 0.11 0.03 -0.75 4.39 3.72 3g6jE1 THR 94 HB -0.04 0.01 0.07 -0.04 4.32 4.32 3g6jE1 THR 94 HG23 -0.05 -0.01 0.06 -0.04 1.22 1.18 3g6jE1 LEU 95 H -0.02 -0.01 -0.10 -0.55 8.37 7.68 3g6jE1 LEU 95 HA -0.03 0.20 0.93 -0.75 4.35 4.69 3g6jE1 LEU 95 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.61 3g6jE1 LEU 95 HB3 -0.02 0.10 0.03 -0.04 1.64 1.71 3g6jE1 LEU 95 HG -0.02 -0.13 -0.05 -0.04 1.64 1.40 3g6jE1 LEU 95 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 3g6jE1 LEU 95 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 3g6jE1 PRO 96 HA -0.09 0.28 0.51 -0.51 4.44 4.63 3g6jE1 PRO 96 HB2 -0.20 -0.06 -0.02 -0.04 2.28 1.96 3g6jE1 PRO 96 HB3 -0.11 0.03 0.11 -0.04 2.02 2.01 3g6jE1 PRO 96 HG2 -0.06 -0.03 0.00 -0.04 2.03 1.90 3g6jE1 PRO 96 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.96 3g6jE1 PRO 96 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 3g6jE1 PRO 96 HD3 -0.05 0.22 0.18 -0.04 3.65 3.96 3g6jE1 THR 97 H -0.17 0.34 0.28 -0.55 8.28 8.18 3g6jE1 THR 97 HA -0.04 0.10 0.73 -0.75 4.39 4.43 3g6jE1 THR 97 HB -0.01 0.09 0.03 -0.04 4.32 4.39 3g6jE1 THR 97 HG23 -0.02 0.03 -0.22 -0.04 1.22 0.97 3g6jE1 PHE 98 H 0.18 0.14 0.12 -0.55 8.34 8.24 3g6jE1 PHE 98 HA -0.06 0.13 0.83 -0.75 4.62 4.76 3g6jE1 PHE 98 HB2 -0.16 0.01 0.07 -0.04 3.15 3.02 3g6jE1 PHE 98 HB3 -0.18 0.06 -0.00 -0.04 3.06 2.90 3g6jE1 PHE 98 HD2 -0.16 -0.01 -0.08 -0.04 7.28 6.99 3g6jE1 PHE 98 HE2 -0.65 0.00 -0.13 -0.04 7.38 6.56 3g6jE1 PHE 98 HZ -0.41 0.00 -0.11 -0.04 7.32 6.76 3g6jE1 GLU 99 H 0.15 0.25 0.23 -0.55 8.60 8.69 3g6jE1 GLU 99 HA 0.08 0.21 0.73 -0.75 4.29 4.55 3g6jE1 GLU 99 HB2 0.03 0.06 0.21 -0.04 2.09 2.35 3g6jE1 GLU 99 HB3 0.08 -0.18 0.17 -0.04 1.99 2.02 3g6jE1 GLU 99 HG2 -0.02 -0.07 -0.14 -0.04 2.34 2.07 3g6jE1 GLU 99 HG3 0.02 0.07 -0.07 -0.04 2.34 2.32 3g6jE1 GLN 100 H 0.10 0.08 0.19 -0.55 8.47 8.29 3g6jE1 GLN 100 HA 0.14 0.08 0.22 -0.75 4.36 4.05 3g6jE1 GLN 100 HB2 0.08 0.10 0.07 -0.04 2.15 2.36 3g6jE1 GLN 100 HB3 0.07 -0.00 0.16 -0.04 2.02 2.21 3g6jE1 GLN 100 HG2 0.08 -0.09 0.18 -0.04 2.40 2.53 3g6jE1 GLN 100 HG3 0.06 0.07 0.12 -0.04 2.39 2.60 3g6jE1 GLN 100 HE21 0.04 0.06 0.13 -0.04 6.97 7.15 3g6jE1 GLN 100 HE22 0.05 0.02 0.11 -0.04 7.69 7.83 3g6jE1 GLY 101 H 0.13 -0.12 -0.17 -0.55 8.43 7.73 3g6jE1 GLY 101 HA2 -0.10 0.09 0.39 -0.51 4.01 3.88 3g6jE1 GLY 101 HA3 -0.26 0.13 0.42 -0.51 4.01 3.78 3g6jE1 THR 102 H -0.07 0.55 0.29 -0.55 8.28 8.50 3g6jE1 THR 102 HA 0.02 0.37 0.91 -0.75 4.39 4.93 3g6jE1 THR 102 HB 0.12 -0.10 0.12 -0.04 4.32 4.42 3g6jE1 THR 102 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.89 3g6jE1 LYS 103 H 0.01 0.51 0.28 -0.55 8.42 8.67 3g6jE1 LYS 103 HA -0.06 0.11 0.80 -0.75 4.32 4.42 3g6jE1 LYS 103 HB2 -0.00 0.09 0.20 -0.04 1.87 2.12 3g6jE1 LYS 103 HB3 0.03 -0.09 0.19 -0.04 1.79 1.88 3g6jE1 LYS 103 HG2 -0.08 0.01 0.00 -0.04 1.46 1.35 3g6jE1 LYS 103 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 3g6jE1 LYS 103 HD2 0.07 -0.06 -0.22 -0.04 1.69 1.44 3g6jE1 LYS 103 HD3 -0.15 0.12 -0.13 -0.04 1.68 1.48 3g6jE1 LYS 103 HE2 0.14 -0.03 -0.04 -0.04 2.99 3.02 3g6jE1 LYS 103 HE3 0.34 -0.03 -0.07 -0.04 2.99 3.20 3g6jE1 VAL 104 H -0.01 0.70 0.43 -0.55 8.24 8.81 3g6jE1 VAL 104 HA 0.07 0.18 0.88 -0.75 4.13 4.51 3g6jE1 VAL 104 HB 0.23 0.10 0.23 -0.04 2.12 2.64 3g6jE1 VAL 104 HG13 0.09 -0.03 -0.25 -0.04 0.97 0.74 3g6jE1 VAL 104 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.78 3g6jE1 GLU 105 H 0.11 0.67 0.39 -0.55 8.60 9.23 3g6jE1 GLU 105 HA 0.38 0.10 0.83 -0.75 4.29 4.85 3g6jE1 GLU 105 HB2 0.20 -0.01 -0.03 -0.04 2.09 2.21 3g6jE1 GLU 105 HB3 0.16 -0.06 0.08 -0.04 1.99 2.13 3g6jE1 GLU 105 HG2 0.26 0.17 -0.04 -0.04 2.34 2.69 3g6jE1 GLU 105 HG3 0.34 -0.04 0.03 -0.04 2.34 2.63 3g6jE1 ILE 106 H 0.23 0.11 0.18 -0.55 8.25 8.23 3g6jE1 ILE 106 HA 0.07 0.23 0.59 -0.75 4.18 4.31 3g6jE1 ILE 106 HB -0.01 -0.01 0.06 -0.04 1.89 1.88 3g6jE1 ILE 106 HG12 0.21 -0.02 0.07 -0.04 1.49 1.71 3g6jE1 ILE 106 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 3g6jE1 ILE 106 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 3g6jE1 ILE 106 HD13 0.11 -0.01 -0.25 -0.04 0.88 0.69 3g6jE1 LYS 107 H 0.00 0.38 0.27 -0.55 8.42 8.52 3g6jE1 LYS 107 HA 0.05 0.13 0.84 -0.75 4.32 4.58 3g6jE1 LYS 107 HB2 0.07 -0.03 -0.19 -0.04 1.87 1.67 3g6jE1 LYS 107 HB3 0.01 -0.10 -0.21 -0.04 1.79 1.45 3g6jE1 LYS 107 HG2 0.04 -0.03 -0.15 -0.04 1.46 1.28 3g6jE1 LYS 107 HG3 0.11 0.07 -0.02 -0.04 1.46 1.57 3g6jE1 LYS 107 HD2 0.10 0.00 -0.07 -0.04 1.69 1.68 3g6jE1 LYS 107 HD3 0.12 0.00 -0.10 -0.04 1.68 1.67 3g6jE1 LYS 107 HE2 0.06 0.01 -0.17 -0.04 2.99 2.84 3g6jE1 LYS 107 HE3 0.05 -0.07 -0.28 -0.04 2.99 2.65 3g6jE1 ARG 108 H -0.69 0.26 0.15 -0.55 8.46 7.63 3g6jE1 ARG 108 HA -0.18 0.11 0.79 -0.75 4.34 4.31 3g6jE1 ARG 108 HB2 -0.22 -0.08 0.09 -0.04 1.90 1.65 3g6jE1 ARG 108 HB3 -0.25 -0.03 -0.23 -0.04 1.80 1.25 3g6jE1 ARG 108 HG2 -0.42 0.07 -0.10 -0.04 1.67 1.17 3g6jE1 ARG 108 HG3 -1.37 -0.07 -0.03 -0.04 1.67 0.15 3g6jE1 ARG 108 HD2 -0.26 -0.06 -0.11 -0.04 3.22 2.75 3g6jE1 ARG 108 HD3 -0.25 0.14 -0.16 -0.04 3.22 2.91 3g6jE1 THR 109 H -0.13 0.08 0.09 -0.55 8.28 7.77 3g6jE1 THR 109 HA -0.02 0.06 0.38 -0.75 4.39 4.06 3g6jE1 THR 109 HB 0.00 0.01 0.12 -0.04 4.32 4.41 3g6jE1 THR 109 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.19 3g6jE1 VAL 110 H 0.06 0.06 0.13 -0.55 8.24 7.94 3g6jE1 VAL 110 HA 0.26 0.13 0.43 -0.75 4.13 4.20 3g6jE1 VAL 110 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 3g6jE1 VAL 110 HG13 0.06 0.04 -0.20 -0.04 0.97 0.83 3g6jE1 VAL 110 HG23 0.08 0.00 -0.01 -0.04 0.95 0.98 3g6jE1 ALA 111 H 0.30 0.45 0.34 -0.55 8.40 8.94 3g6jE1 ALA 111 HA 0.12 0.11 0.79 -0.75 4.34 4.61 3g6jE1 ALA 111 HB3 0.13 0.00 0.05 -0.04 1.41 1.55 3g6jE1 ALA 112 H 0.13 0.13 0.14 -0.55 8.40 8.25 3g6jE1 ALA 112 HA 0.32 0.05 0.54 -0.75 4.34 4.49 3g6jE1 ALA 112 HB3 0.09 0.03 -0.05 -0.04 1.41 1.44 3g6jE1 PRO 113 HA 0.13 0.43 0.44 -0.51 4.44 4.93 3g6jE1 PRO 113 HB2 -0.13 -0.07 -0.26 -0.04 2.28 1.78 3g6jE1 PRO 113 HB3 -0.34 0.06 -0.19 -0.04 2.02 1.51 3g6jE1 PRO 113 HG2 -0.16 -0.01 -0.04 -0.04 2.03 1.78 3g6jE1 PRO 113 HG3 -0.50 0.02 -0.10 -0.04 2.03 1.41 3g6jE1 PRO 113 HD2 0.05 0.01 0.08 -0.04 3.68 3.78 3g6jE1 PRO 113 HD3 -0.36 0.18 0.08 -0.04 3.65 3.50 3g6jE1 SER 114 H 0.11 0.44 0.21 -0.55 8.46 8.67 3g6jE1 SER 114 HA -0.09 0.11 0.81 -0.75 4.49 4.56 3g6jE1 SER 114 HB2 0.27 -0.07 0.21 -0.04 3.95 4.32 3g6jE1 SER 114 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 3g6jE1 VAL 115 H -0.23 0.17 0.05 -0.55 8.24 7.69 3g6jE1 VAL 115 HA -0.05 0.22 0.66 -0.75 4.13 4.21 3g6jE1 VAL 115 HB -0.19 -0.01 -0.02 -0.04 2.12 1.86 3g6jE1 VAL 115 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.62 3g6jE1 VAL 115 HG23 -0.14 0.02 -0.12 -0.04 0.95 0.68 3g6jE1 PHE 116 H 0.10 0.36 0.31 -0.55 8.34 8.56 3g6jE1 PHE 116 HA -0.14 0.16 0.76 -0.75 4.62 4.64 3g6jE1 PHE 116 HB2 -0.08 -0.05 0.08 -0.04 3.15 3.06 3g6jE1 PHE 116 HB3 -0.47 0.01 0.04 -0.04 3.06 2.60 3g6jE1 PHE 116 HD2 -0.05 0.09 -0.03 -0.04 7.28 7.25 3g6jE1 PHE 116 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3g6jE1 PHE 116 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 3g6jE1 ILE 117 H -0.15 0.26 0.16 -0.55 8.25 7.97 3g6jE1 ILE 117 HA 0.04 0.24 0.98 -0.75 4.18 4.68 3g6jE1 ILE 117 HB 0.05 -0.08 -0.20 -0.04 1.89 1.62 3g6jE1 ILE 117 HG12 0.39 0.10 -0.09 -0.04 1.49 1.85 3g6jE1 ILE 117 HG13 0.23 -0.01 0.01 -0.04 1.21 1.41 3g6jE1 ILE 117 HG23 0.17 -0.01 -0.24 -0.04 0.93 0.81 3g6jE1 ILE 117 HD13 0.47 -0.00 -0.19 -0.04 0.88 1.12 3g6jE1 PHE 118 H 0.28 0.73 0.28 -0.55 8.34 9.08 3g6jE1 PHE 118 HA -0.02 0.20 0.94 -0.75 4.62 4.99 3g6jE1 PHE 118 HB2 0.03 -0.11 0.13 -0.04 3.15 3.16 3g6jE1 PHE 118 HB3 -0.02 0.08 0.05 -0.04 3.06 3.13 3g6jE1 PHE 118 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 3g6jE1 PHE 118 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.22 3g6jE1 PHE 118 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 3g6jE1 PRO 119 HA -0.21 0.12 0.70 -0.51 4.44 4.55 3g6jE1 PRO 119 HB2 -0.32 0.12 -0.03 -0.04 2.28 2.00 3g6jE1 PRO 119 HB3 -1.51 0.00 0.04 -0.04 2.02 0.52 3g6jE1 PRO 119 HG2 -0.31 0.03 0.02 -0.04 2.03 1.73 3g6jE1 PRO 119 HG3 -0.82 0.04 -0.01 -0.04 2.03 1.20 3g6jE1 PRO 119 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 3g6jE1 PRO 119 HD3 -0.14 0.21 0.23 -0.04 3.65 3.91 3g6jE1 PRO 120 HA -0.14 0.11 0.56 -0.51 4.44 4.46 3g6jE1 PRO 120 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.99 3g6jE1 PRO 120 HB3 -0.30 -0.10 0.13 -0.04 2.02 1.71 3g6jE1 PRO 120 HG2 -1.49 0.04 -0.05 -0.04 2.03 0.49 3g6jE1 PRO 120 HG3 -0.51 0.02 -0.24 -0.04 2.03 1.26 3g6jE1 PRO 120 HD2 -0.10 0.09 0.13 -0.04 3.68 3.76 3g6jE1 PRO 120 HD3 -0.14 0.10 0.14 -0.04 3.65 3.72 3g6jE1 SER 121 H -0.08 0.09 0.23 -0.55 8.46 8.16 3g6jE1 SER 121 HA -0.03 0.16 0.56 -0.75 4.49 4.43 3g6jE1 SER 121 HB2 -0.04 0.16 0.18 -0.04 3.95 4.21 3g6jE1 SER 121 HB3 -0.05 -0.02 0.20 -0.04 3.93 4.02 3g6jE1 ASP 122 H -0.01 0.19 0.21 -0.55 8.40 8.24 3g6jE1 ASP 122 HA 0.01 0.17 0.63 -0.75 4.63 4.69 3g6jE1 ASP 122 HB2 0.01 -0.02 0.17 -0.04 2.71 2.82 3g6jE1 ASP 122 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 3g6jE1 GLU 123 H -0.01 0.07 -0.00 -0.55 8.60 8.11 3g6jE1 GLU 123 HA -0.01 0.15 0.56 -0.75 4.29 4.24 3g6jE1 GLU 123 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 3g6jE1 GLU 123 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 3g6jE1 GLU 123 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 3g6jE1 GLU 123 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 3g6jE1 GLN 124 H -0.03 -0.02 -0.33 -0.55 8.47 7.55 3g6jE1 GLN 124 HA -0.03 0.08 0.34 -0.75 4.36 4.00 3g6jE1 GLN 124 HB2 -0.05 -0.07 0.13 -0.04 2.15 2.11 3g6jE1 GLN 124 HB3 -0.07 0.10 0.11 -0.04 2.02 2.12 3g6jE1 GLN 124 HG2 -0.06 0.17 0.01 -0.04 2.40 2.48 3g6jE1 GLN 124 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 3g6jE1 GLN 124 HE21 -0.12 0.15 0.18 -0.04 6.97 7.14 3g6jE1 GLN 124 HE22 -0.09 -0.18 0.17 -0.04 7.69 7.55 3g6jE1 LEU 125 H -0.02 0.31 -0.32 -0.55 8.37 7.80 3g6jE1 LEU 125 HA -0.01 0.06 0.45 -0.75 4.35 4.09 3g6jE1 LEU 125 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 3g6jE1 LEU 125 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 3g6jE1 LEU 125 HG 0.10 -0.07 -0.02 -0.04 1.64 1.61 3g6jE1 LEU 125 HD13 -0.08 0.10 -0.09 -0.04 0.93 0.82 3g6jE1 LEU 125 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 3g6jE1 LYS 126 H -0.00 0.32 -0.39 -0.55 8.42 7.79 3g6jE1 LYS 126 HA 0.01 0.02 0.35 -0.75 4.32 3.94 3g6jE1 LYS 126 HB2 -0.01 0.15 0.10 -0.04 1.87 2.07 3g6jE1 LYS 126 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 3g6jE1 LYS 126 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 3g6jE1 LYS 126 HG3 0.00 0.21 0.20 -0.04 1.46 1.83 3g6jE1 LYS 126 HD2 -0.00 -0.08 0.04 -0.04 1.69 1.61 3g6jE1 LYS 126 HD3 -0.00 0.01 0.06 -0.04 1.68 1.70 3g6jE1 LYS 126 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3g6jE1 LYS 126 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 3g6jE1 SER 127 H -0.01 0.32 -0.46 -0.55 8.46 7.76 3g6jE1 SER 127 HA -0.01 0.09 0.54 -0.75 4.49 4.36 3g6jE1 SER 127 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 3g6jE1 SER 127 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 3g6jE1 GLY 128 H -0.00 0.61 -0.31 -0.55 8.43 8.18 3g6jE1 GLY 128 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 3g6jE1 GLY 128 HA3 0.00 0.08 0.53 -0.51 4.01 4.12 3g6jE1 THR 129 H -0.02 0.38 -0.01 -0.55 8.28 8.07 3g6jE1 THR 129 HA -0.03 -0.03 0.84 -0.75 4.39 4.42 3g6jE1 THR 129 HB -0.04 0.01 -0.13 -0.04 4.32 4.12 3g6jE1 THR 129 HG23 -0.06 0.01 -0.24 -0.04 1.22 0.88 3g6jE1 ALA 130 H -0.09 0.93 0.26 -0.55 8.40 8.96 3g6jE1 ALA 130 HA -0.23 0.09 0.82 -0.75 4.34 4.26 3g6jE1 ALA 130 HB3 -0.41 -0.01 -0.13 -0.04 1.41 0.82 3g6jE1 SER 131 H -0.19 0.14 0.11 -0.55 8.46 7.98 3g6jE1 SER 131 HA -0.18 0.40 1.10 -0.75 4.49 5.05 3g6jE1 SER 131 HB2 -0.10 -0.08 0.08 -0.04 3.95 3.82 3g6jE1 SER 131 HB3 -0.09 0.03 -0.09 -0.04 3.93 3.73 3g6jE1 VAL 132 H -0.27 0.79 0.30 -0.55 8.24 8.52 3g6jE1 VAL 132 HA -0.04 0.23 0.91 -0.75 4.13 4.48 3g6jE1 VAL 132 HB -0.52 -0.09 0.09 -0.04 2.12 1.56 3g6jE1 VAL 132 HG13 0.35 0.02 -0.08 -0.04 0.97 1.22 3g6jE1 VAL 132 HG23 -0.33 0.00 -0.16 -0.04 0.95 0.43 3g6jE1 VAL 133 H 0.22 0.44 0.25 -0.55 8.24 8.60 3g6jE1 VAL 133 HA 0.31 0.28 1.03 -0.75 4.13 5.01 3g6jE1 VAL 133 HB 0.25 -0.03 0.04 -0.04 2.12 2.34 3g6jE1 VAL 133 HG13 0.18 -0.00 -0.17 -0.04 0.97 0.93 3g6jE1 VAL 133 HG23 0.02 0.00 -0.20 -0.04 0.95 0.74 3g6jE1 CYS 134 H 0.40 0.70 0.40 -0.55 8.50 9.45 3g6jE1 CYS 134 HA 0.22 0.26 1.02 -0.75 4.58 5.33 3g6jE1 CYS 134 HB2 -0.18 0.00 -0.08 -0.04 2.97 2.67 3g6jE1 CYS 134 HB3 -0.03 -0.11 0.12 -0.04 2.97 2.91 3g6jE1 LEU 135 H 0.22 0.53 0.22 -0.55 8.37 8.80 3g6jE1 LEU 135 HA 0.19 0.30 1.07 -0.75 4.35 5.15 3g6jE1 LEU 135 HB2 0.41 -0.04 -0.07 -0.04 1.64 1.90 3g6jE1 LEU 135 HB3 0.41 -0.04 0.14 -0.04 1.64 2.12 3g6jE1 LEU 135 HG 0.16 -0.03 -0.08 -0.04 1.64 1.66 3g6jE1 LEU 135 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.93 3g6jE1 LEU 135 HD23 0.15 0.01 -0.18 -0.04 0.89 0.83 3g6jE1 LEU 136 H 0.12 0.51 0.23 -0.55 8.37 8.68 3g6jE1 LEU 136 HA 0.04 0.14 0.71 -0.75 4.35 4.49 3g6jE1 LEU 136 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 3g6jE1 LEU 136 HB3 -0.34 0.06 -0.09 -0.04 1.64 1.23 3g6jE1 LEU 136 HG -0.20 0.02 -0.15 -0.04 1.64 1.27 3g6jE1 LEU 136 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.47 3g6jE1 LEU 136 HD23 -0.38 0.00 -0.15 -0.04 0.89 0.32 3g6jE1 ASN 137 H 0.21 0.60 0.15 -0.55 8.53 8.94 3g6jE1 ASN 137 HA 0.19 -0.04 0.51 -0.75 4.76 4.66 3g6jE1 ASN 137 HB2 0.31 0.15 0.10 -0.04 2.88 3.40 3g6jE1 ASN 137 HB3 0.23 -0.03 0.11 -0.04 2.79 3.07 3g6jE1 ASN 137 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 3g6jE1 ASN 137 HD22 0.12 0.03 -0.02 -0.04 7.74 7.83 3g6jE1 ASN 138 H 0.10 0.02 0.13 -0.55 8.53 8.24 3g6jE1 ASN 138 HA -0.02 -0.06 0.07 -0.75 4.76 4.00 3g6jE1 ASN 138 HB2 0.09 0.08 -0.23 -0.04 2.88 2.78 3g6jE1 ASN 138 HB3 0.03 0.01 -0.03 -0.04 2.79 2.76 3g6jE1 ASN 138 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 3g6jE1 ASN 138 HD22 -0.03 0.02 -0.16 -0.04 7.74 7.53 3g6jE1 PHE 139 H -0.30 0.66 0.19 -0.55 8.34 8.34 3g6jE1 PHE 139 HA 0.08 0.17 0.68 -0.75 4.62 4.80 3g6jE1 PHE 139 HB2 -0.17 0.11 -0.08 -0.04 3.15 2.98 3g6jE1 PHE 139 HB3 -0.07 -0.05 -0.51 -0.04 3.06 2.40 3g6jE1 PHE 139 HD2 -0.12 0.04 -0.43 -0.04 7.28 6.73 3g6jE1 PHE 139 HE2 -0.05 0.05 -0.16 -0.04 7.38 7.18 3g6jE1 PHE 139 HZ -0.06 -0.06 -0.15 -0.04 7.32 7.00 3g6jE1 TYR 140 H 0.39 0.47 0.38 -0.55 8.29 8.99 3g6jE1 TYR 140 HA 0.23 0.09 0.83 -0.75 4.56 4.96 3g6jE1 TYR 140 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 3g6jE1 TYR 140 HB3 0.10 0.02 0.16 -0.04 2.98 3.21 3g6jE1 TYR 140 HD2 0.00 0.05 -0.09 -0.04 7.15 7.08 3g6jE1 TYR 140 HE2 0.07 0.05 0.07 -0.04 6.85 6.99 3g6jE1 PRO 141 HA -1.30 0.12 0.37 -0.51 4.44 3.12 3g6jE1 PRO 141 HB2 -0.15 -0.13 0.13 -0.04 2.28 2.08 3g6jE1 PRO 141 HB3 -0.52 0.06 0.17 -0.04 2.02 1.69 3g6jE1 PRO 141 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 3g6jE1 PRO 141 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 3g6jE1 PRO 141 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 3g6jE1 PRO 141 HD3 0.07 0.14 0.42 -0.04 3.65 4.24 3g6jE1 ARG 142 H -0.25 0.10 0.15 -0.55 8.46 7.90 3g6jE1 ARG 142 HA -0.19 0.17 0.50 -0.75 4.34 4.07 3g6jE1 ARG 142 HB2 -0.52 0.03 0.07 -0.04 1.90 1.43 3g6jE1 ARG 142 HB3 -0.80 0.00 0.13 -0.04 1.80 1.09 3g6jE1 ARG 142 HG2 -0.16 -0.05 0.07 -0.04 1.67 1.49 3g6jE1 ARG 142 HG3 -0.11 0.03 -0.25 -0.04 1.67 1.30 3g6jE1 ARG 142 HD2 -0.17 0.01 -0.03 -0.04 3.22 2.98 3g6jE1 ARG 142 HD3 -0.22 0.02 0.01 -0.04 3.22 2.99 3g6jE1 GLU 143 H -0.01 -0.03 -0.09 -0.55 8.60 7.92 3g6jE1 GLU 143 HA 0.02 0.01 0.26 -0.75 4.29 3.81 3g6jE1 GLU 143 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3g6jE1 GLU 143 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 3g6jE1 GLU 143 HG2 -0.01 0.02 0.01 -0.04 2.34 2.33 3g6jE1 GLU 143 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3g6jE1 ALA 144 H 0.02 0.20 0.24 -0.55 8.40 8.31 3g6jE1 ALA 144 HA 0.03 0.20 0.69 -0.75 4.34 4.50 3g6jE1 ALA 144 HB3 -0.16 0.02 -0.09 -0.04 1.41 1.14 3g6jE1 LYS 145 H -0.05 0.62 0.26 -0.55 8.42 8.71 3g6jE1 LYS 145 HA -0.03 0.14 0.93 -0.75 4.32 4.61 3g6jE1 LYS 145 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 3g6jE1 LYS 145 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 3g6jE1 LYS 145 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.14 3g6jE1 LYS 145 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.32 3g6jE1 LYS 145 HD2 -0.01 0.05 0.08 -0.04 1.69 1.77 3g6jE1 LYS 145 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3g6jE1 LYS 145 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.85 3g6jE1 LYS 145 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3g6jE1 VAL 146 H -0.05 0.19 0.08 -0.55 8.24 7.92 3g6jE1 VAL 146 HA -0.17 0.38 1.00 -0.75 4.13 4.60 3g6jE1 VAL 146 HB -0.07 -0.03 0.05 -0.04 2.12 2.03 3g6jE1 VAL 146 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 3g6jE1 VAL 146 HG23 -0.12 -0.00 -0.18 -0.04 0.95 0.61 3g6jE1 GLN 147 H -0.20 0.62 0.29 -0.55 8.47 8.64 3g6jE1 GLN 147 HA -0.02 0.13 0.89 -0.75 4.36 4.62 3g6jE1 GLN 147 HB2 -0.06 0.04 -0.01 -0.04 2.15 2.07 3g6jE1 GLN 147 HB3 -0.01 0.01 -0.14 -0.04 2.02 1.84 3g6jE1 GLN 147 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 3g6jE1 GLN 147 HG3 -0.02 -0.01 -0.37 -0.04 2.39 1.95 3g6jE1 GLN 147 HE21 -0.02 0.00 -0.10 -0.04 6.97 6.81 3g6jE1 GLN 147 HE22 -0.03 0.01 -0.14 -0.04 7.69 7.49 3g6jE1 TRP 148 H 0.24 0.19 0.14 -0.55 7.97 7.99 3g6jE1 TRP 148 HA 0.03 0.25 0.91 -0.75 4.62 5.05 3g6jE1 TRP 148 HB2 0.03 0.01 0.15 -0.04 3.23 3.38 3g6jE1 TRP 148 HB3 0.06 0.04 -0.09 -0.04 3.23 3.20 3g6jE1 TRP 148 HD1 0.03 0.00 -0.08 -0.04 7.22 7.13 3g6jE1 TRP 148 HE1 0.04 -0.04 -0.26 -0.04 10.20 9.89 3g6jE1 TRP 148 HE3 0.11 0.12 -0.22 -0.04 7.59 7.55 3g6jE1 TRP 148 HZ2 0.07 0.11 -0.22 -0.04 7.44 7.36 3g6jE1 TRP 148 HZ3 0.16 -0.00 -0.29 -0.04 7.13 6.96 3g6jE1 TRP 148 HH2 0.12 0.03 -0.59 -0.04 7.19 6.71 3g6jE1 LYS 149 H 0.13 0.68 0.30 -0.55 8.42 8.97 3g6jE1 LYS 149 HA 0.06 0.28 0.73 -0.75 4.32 4.63 3g6jE1 LYS 149 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 3g6jE1 LYS 149 HB3 -0.01 -0.18 -0.12 -0.04 1.79 1.44 3g6jE1 LYS 149 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 3g6jE1 LYS 149 HG3 0.00 0.11 -0.34 -0.04 1.46 1.19 3g6jE1 LYS 149 HD2 0.02 -0.02 -0.52 -0.04 1.69 1.13 3g6jE1 LYS 149 HD3 -0.02 0.02 -0.24 -0.04 1.68 1.40 3g6jE1 LYS 149 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.84 3g6jE1 LYS 149 HE3 -0.02 -0.03 -0.17 -0.04 2.99 2.73 3g6jE1 VAL 150 H -0.02 0.87 0.15 -0.55 8.24 8.69 3g6jE1 VAL 150 HA -0.24 0.19 1.00 -0.75 4.13 4.32 3g6jE1 VAL 150 HB -0.18 0.05 0.11 -0.04 2.12 2.06 3g6jE1 VAL 150 HG13 -0.55 -0.01 -0.16 -0.04 0.97 0.21 3g6jE1 VAL 150 HG23 0.20 -0.00 -0.17 -0.04 0.95 0.93 3g6jE1 ASP 151 H -0.30 0.92 0.28 -0.55 8.40 8.75 3g6jE1 ASP 151 HA -0.13 -0.01 0.39 -0.75 4.63 4.14 3g6jE1 ASP 151 HB2 -0.08 0.14 0.06 -0.04 2.71 2.79 3g6jE1 ASP 151 HB3 -0.04 0.05 0.33 -0.04 2.70 3.00 3g6jE1 ASN 152 H -0.08 0.12 -0.39 -0.55 8.53 7.64 3g6jE1 ASN 152 HA -0.03 -0.01 0.16 -0.75 4.76 4.12 3g6jE1 ASN 152 HB2 -0.04 -0.07 -0.49 -0.04 2.88 2.24 3g6jE1 ASN 152 HB3 -0.03 0.11 0.05 -0.04 2.79 2.87 3g6jE1 ASN 152 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 3g6jE1 ASN 152 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 3g6jE1 ALA 153 H -0.07 0.39 -0.88 -0.55 8.40 7.29 3g6jE1 ALA 153 HA -0.02 0.05 0.69 -0.75 4.34 4.30 3g6jE1 ALA 153 HB3 -0.06 0.05 0.09 -0.04 1.41 1.44 3g6jE1 LEU 154 H -0.00 0.14 0.19 -0.55 8.37 8.15 3g6jE1 LEU 154 HA 0.04 0.33 0.88 -0.75 4.35 4.85 3g6jE1 LEU 154 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 3g6jE1 LEU 154 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 3g6jE1 LEU 154 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3g6jE1 LEU 154 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 3g6jE1 LEU 154 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.57 3g6jE1 GLN 155 H 0.08 0.31 0.18 -0.55 8.47 8.49 3g6jE1 GLN 155 HA 0.03 0.09 0.88 -0.75 4.36 4.61 3g6jE1 GLN 155 HB2 0.02 0.04 -0.10 -0.04 2.15 2.06 3g6jE1 GLN 155 HB3 0.01 0.06 -0.23 -0.04 2.02 1.82 3g6jE1 GLN 155 HG2 0.07 0.05 0.03 -0.04 2.40 2.51 3g6jE1 GLN 155 HG3 0.08 -0.05 0.01 -0.04 2.39 2.39 3g6jE1 GLN 155 HE21 -0.15 -0.02 -0.07 -0.04 6.97 6.69 3g6jE1 GLN 155 HE22 -0.05 0.02 -0.32 -0.04 7.69 7.31 3g6jE1 SER 156 H 0.03 0.17 0.19 -0.55 8.46 8.31 3g6jE1 SER 156 HA 0.07 0.15 0.91 -0.75 4.49 4.87 3g6jE1 SER 156 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 3g6jE1 SER 156 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 3g6jE1 GLY 157 H 0.04 0.16 0.19 -0.55 8.43 8.27 3g6jE1 GLY 157 HA2 0.02 0.05 0.37 -0.51 4.01 3.93 3g6jE1 GLY 157 HA3 0.02 0.14 0.30 -0.51 4.01 3.96 3g6jE1 ASN 158 H 0.01 0.07 -0.26 -0.55 8.53 7.80 3g6jE1 ASN 158 HA -0.02 0.24 0.90 -0.75 4.76 5.13 3g6jE1 ASN 158 HB2 -0.05 0.10 0.21 -0.04 2.88 3.11 3g6jE1 ASN 158 HB3 -0.02 0.04 -0.08 -0.04 2.79 2.69 3g6jE1 ASN 158 HD21 -0.03 -0.00 -0.12 -0.04 7.03 6.84 3g6jE1 ASN 158 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 3g6jE1 SER 159 H 0.02 0.15 0.05 -0.55 8.46 8.13 3g6jE1 SER 159 HA -0.04 0.32 0.85 -0.75 4.49 4.87 3g6jE1 SER 159 HB2 0.15 0.05 -0.07 -0.04 3.95 4.04 3g6jE1 SER 159 HB3 -0.10 -0.02 -0.15 -0.04 3.93 3.61 3g6jE1 GLN 160 H 0.06 0.51 0.36 -0.55 8.47 8.85 3g6jE1 GLN 160 HA 0.06 0.13 0.87 -0.75 4.36 4.67 3g6jE1 GLN 160 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 3g6jE1 GLN 160 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 3g6jE1 GLN 160 HG2 0.02 0.04 -0.01 -0.04 2.40 2.42 3g6jE1 GLN 160 HG3 0.01 -0.06 -0.41 -0.04 2.39 1.89 3g6jE1 GLN 160 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.87 3g6jE1 GLN 160 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 3g6jE1 GLU 161 H 0.06 0.18 0.23 -0.55 8.60 8.52 3g6jE1 GLU 161 HA 0.09 0.34 1.16 -0.75 4.29 5.13 3g6jE1 GLU 161 HB2 0.05 -0.02 0.06 -0.04 2.09 2.15 3g6jE1 GLU 161 HB3 0.06 -0.00 0.04 -0.04 1.99 2.04 3g6jE1 GLU 161 HG2 0.11 0.03 -0.10 -0.04 2.34 2.34 3g6jE1 GLU 161 HG3 0.09 -0.05 -0.18 -0.04 2.34 2.16 3g6jE1 SER 162 H 0.07 0.44 0.27 -0.55 8.46 8.70 3g6jE1 SER 162 HA 0.04 0.10 0.52 -0.75 4.49 4.39 3g6jE1 SER 162 HB2 0.05 -0.07 0.12 -0.04 3.95 4.01 3g6jE1 SER 162 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 3g6jE1 VAL 163 H 0.04 0.16 0.10 -0.55 8.24 7.99 3g6jE1 VAL 163 HA 0.07 0.15 0.99 -0.75 4.13 4.58 3g6jE1 VAL 163 HB 0.00 -0.05 0.14 -0.04 2.12 2.17 3g6jE1 VAL 163 HG13 -0.08 0.07 -0.04 -0.04 0.97 0.88 3g6jE1 VAL 163 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 3g6jE1 THR 164 H 0.06 0.72 0.34 -0.55 8.28 8.85 3g6jE1 THR 164 HA 0.04 0.04 0.53 -0.75 4.39 4.25 3g6jE1 THR 164 HB 0.03 0.05 0.25 -0.04 4.32 4.62 3g6jE1 THR 164 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 3g6jE1 GLU 165 H 0.05 0.09 0.14 -0.55 8.60 8.33 3g6jE1 GLU 165 HA 0.13 0.08 0.67 -0.75 4.29 4.42 3g6jE1 GLU 165 HB2 0.10 -0.02 0.11 -0.04 2.09 2.25 3g6jE1 GLU 165 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 3g6jE1 GLU 165 HG2 0.34 0.00 0.01 -0.04 2.34 2.66 3g6jE1 GLU 165 HG3 0.40 0.00 0.03 -0.04 2.34 2.74 3g6jE1 GLN 166 H -0.18 0.07 0.09 -0.55 8.47 7.91 3g6jE1 GLN 166 HA -0.70 0.06 0.08 -0.75 4.36 3.05 3g6jE1 GLN 166 HB2 -0.52 -0.02 0.08 -0.04 2.15 1.65 3g6jE1 GLN 166 HB3 -1.91 0.00 0.04 -0.04 2.02 0.11 3g6jE1 GLN 166 HG2 -0.54 0.08 -0.16 -0.04 2.40 1.74 3g6jE1 GLN 166 HG3 -0.79 -0.01 -0.29 -0.04 2.39 1.26 3g6jE1 GLN 166 HE21 0.16 0.33 0.12 -0.04 6.97 7.54 3g6jE1 GLN 166 HE22 -0.19 0.44 0.05 -0.04 7.69 7.95 3g6jE1 ASP 167 H -0.40 0.32 0.13 -0.55 8.40 7.90 3g6jE1 ASP 167 HA -0.15 0.16 0.48 -0.75 4.63 4.36 3g6jE1 ASP 167 HB2 -0.15 0.25 0.17 -0.04 2.71 2.94 3g6jE1 ASP 167 HB3 -0.15 -0.34 0.11 -0.04 2.70 2.28 3g6jE1 SER 168 H -0.04 0.15 0.21 -0.55 8.46 8.23 3g6jE1 SER 168 HA 0.02 0.29 0.42 -0.75 4.49 4.47 3g6jE1 SER 168 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 3g6jE1 SER 168 HB3 0.08 0.13 0.13 -0.04 3.93 4.23 3g6jE1 LYS 169 H -0.04 -0.09 -0.20 -0.55 8.42 7.54 3g6jE1 LYS 169 HA -0.01 0.22 0.77 -0.75 4.32 4.54 3g6jE1 LYS 169 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.81 3g6jE1 LYS 169 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.77 3g6jE1 LYS 169 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 3g6jE1 LYS 169 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.31 3g6jE1 LYS 169 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3g6jE1 LYS 169 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 3g6jE1 LYS 169 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3g6jE1 LYS 169 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3g6jE1 ASP 170 H -0.06 -0.04 -0.00 -0.55 8.40 7.74 3g6jE1 ASP 170 HA -0.05 0.29 0.81 -0.75 4.63 4.92 3g6jE1 ASP 170 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 3g6jE1 ASP 170 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 3g6jE1 SER 171 H -0.12 0.16 -0.25 -0.55 8.46 7.70 3g6jE1 SER 171 HA -0.24 0.24 0.27 -0.75 4.49 4.01 3g6jE1 SER 171 HB2 -0.18 0.11 -0.27 -0.04 3.95 3.57 3g6jE1 SER 171 HB3 -0.18 -0.01 0.04 -0.04 3.93 3.74 3g6jE1 THR 172 H -0.20 -0.09 -0.28 -0.55 8.28 7.16 3g6jE1 THR 172 HA -0.19 0.30 0.77 -0.75 4.39 4.52 3g6jE1 THR 172 HB -0.09 -0.01 -0.30 -0.04 4.32 3.88 3g6jE1 THR 172 HG23 -0.02 0.12 -0.30 -0.04 1.22 0.98 3g6jE1 TYR 173 H -0.33 0.69 0.21 -0.55 8.29 8.31 3g6jE1 TYR 173 HA -0.24 0.12 0.80 -0.75 4.56 4.48 3g6jE1 TYR 173 HB2 -0.97 0.12 0.09 -0.04 3.06 2.26 3g6jE1 TYR 173 HB3 -0.34 0.09 0.05 -0.04 2.98 2.74 3g6jE1 TYR 173 HD2 -0.24 0.25 -0.08 -0.04 7.15 7.05 3g6jE1 TYR 173 HE2 -0.16 -0.08 0.03 -0.04 6.85 6.60 3g6jE1 SER 174 H -0.04 0.13 0.17 -0.55 8.46 8.18 3g6jE1 SER 174 HA 0.14 0.29 0.96 -0.75 4.49 5.12 3g6jE1 SER 174 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 3g6jE1 SER 174 HB3 0.10 0.08 0.07 -0.04 3.93 4.15 3g6jE1 LEU 175 H 0.26 0.59 0.29 -0.55 8.37 8.96 3g6jE1 LEU 175 HA 0.14 0.25 0.91 -0.75 4.35 4.88 3g6jE1 LEU 175 HB2 0.37 0.07 -0.16 -0.04 1.64 1.88 3g6jE1 LEU 175 HB3 0.23 -0.04 0.03 -0.04 1.64 1.82 3g6jE1 LEU 175 HG 0.11 0.02 -0.06 -0.04 1.64 1.66 3g6jE1 LEU 175 HD13 0.09 0.00 -0.09 -0.04 0.93 0.90 3g6jE1 LEU 175 HD23 0.06 -0.02 -0.37 -0.04 0.89 0.52 3g6jE1 SER 176 H 0.10 0.50 0.31 -0.55 8.46 8.82 3g6jE1 SER 176 HA 0.14 0.30 1.05 -0.75 4.49 5.23 3g6jE1 SER 176 HB2 0.10 0.01 -0.01 -0.04 3.95 4.00 3g6jE1 SER 176 HB3 0.08 -0.02 -0.06 -0.04 3.93 3.88 3g6jE1 SER 177 H 0.18 0.75 0.39 -0.55 8.46 9.23 3g6jE1 SER 177 HA 0.18 0.27 1.09 -0.75 4.49 5.27 3g6jE1 SER 177 HB2 0.11 -0.03 -0.02 -0.04 3.95 3.96 3g6jE1 SER 177 HB3 0.19 -0.03 0.11 -0.04 3.93 4.16 3g6jE1 THR 178 H 0.19 0.68 0.33 -0.55 8.28 8.93 3g6jE1 THR 178 HA 0.15 0.25 1.08 -0.75 4.39 5.12 3g6jE1 THR 178 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3g6jE1 THR 178 HG23 -0.02 0.00 -0.22 -0.04 1.22 0.94 3g6jE1 LEU 179 H -0.35 0.89 0.38 -0.55 8.37 8.73 3g6jE1 LEU 179 HA -0.37 0.21 0.99 -0.75 4.35 4.43 3g6jE1 LEU 179 HB2 -2.26 -0.04 0.01 -0.04 1.64 -0.69 3g6jE1 LEU 179 HB3 -1.18 -0.02 0.14 -0.04 1.64 0.54 3g6jE1 LEU 179 HG -0.41 0.01 -0.23 -0.04 1.64 0.97 3g6jE1 LEU 179 HD13 -0.43 0.06 -0.10 -0.04 0.93 0.42 3g6jE1 LEU 179 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.25 3g6jE1 THR 180 H -0.20 0.55 0.27 -0.55 8.28 8.35 3g6jE1 THR 180 HA -0.16 0.33 1.17 -0.75 4.39 4.98 3g6jE1 THR 180 HB -0.08 0.01 0.13 -0.04 4.32 4.34 3g6jE1 THR 180 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.93 3g6jE1 LEU 181 H -0.14 0.52 0.29 -0.55 8.37 8.49 3g6jE1 LEU 181 HA -0.02 0.20 0.91 -0.75 4.35 4.69 3g6jE1 LEU 181 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 3g6jE1 LEU 181 HB3 0.06 -0.09 0.08 -0.04 1.64 1.65 3g6jE1 LEU 181 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 3g6jE1 LEU 181 HD13 -0.02 0.07 -0.15 -0.04 0.93 0.79 3g6jE1 LEU 181 HD23 -0.10 -0.02 -0.23 -0.04 0.89 0.50 3g6jE1 SER 182 H 0.02 0.13 0.16 -0.55 8.46 8.23 3g6jE1 SER 182 HA 0.00 0.22 0.77 -0.75 4.49 4.73 3g6jE1 SER 182 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 3g6jE1 SER 182 HB3 0.01 0.11 0.16 -0.04 3.93 4.17 3g6jE1 LYS 183 H 0.02 0.48 -0.19 -0.55 8.42 8.18 3g6jE1 LYS 183 HA 0.12 0.06 0.18 -0.75 4.32 3.92 3g6jE1 LYS 183 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.69 3g6jE1 LYS 183 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 3g6jE1 LYS 183 HG2 0.11 -0.03 -0.04 -0.04 1.46 1.47 3g6jE1 LYS 183 HG3 0.05 0.16 0.02 -0.04 1.46 1.64 3g6jE1 LYS 183 HD2 0.04 -0.02 -0.09 -0.04 1.69 1.58 3g6jE1 LYS 183 HD3 0.06 -0.01 -0.31 -0.04 1.68 1.37 3g6jE1 LYS 183 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 3g6jE1 LYS 183 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.91 3g6jE1 ALA 184 H 0.04 0.11 -0.23 -0.55 8.40 7.77 3g6jE1 ALA 184 HA 0.04 0.10 0.32 -0.75 4.34 4.04 3g6jE1 ALA 184 HB3 0.03 0.00 0.04 -0.04 1.41 1.43 3g6jE1 ASP 185 H 0.07 0.02 -0.14 -0.55 8.40 7.80 3g6jE1 ASP 185 HA 0.07 0.04 0.35 -0.75 4.63 4.34 3g6jE1 ASP 185 HB2 0.10 -0.03 0.14 -0.04 2.71 2.88 3g6jE1 ASP 185 HB3 0.16 0.03 -0.00 -0.04 2.70 2.85 3g6jE1 TYR 186 H 0.21 0.64 -0.26 -0.55 8.29 8.33 3g6jE1 TYR 186 HA 0.22 -0.01 0.37 -0.75 4.56 4.38 3g6jE1 TYR 186 HB2 -0.03 -0.10 -0.10 -0.04 3.06 2.79 3g6jE1 TYR 186 HB3 0.01 0.11 -0.01 -0.04 2.98 3.05 3g6jE1 TYR 186 HD2 -0.27 -0.01 -0.09 -0.04 7.15 6.74 3g6jE1 TYR 186 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.59 3g6jE1 GLU 187 H 0.09 0.52 -0.14 -0.55 8.60 8.52 3g6jE1 GLU 187 HA -0.19 0.05 0.40 -0.75 4.29 3.79 3g6jE1 GLU 187 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 3g6jE1 GLU 187 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.95 3g6jE1 GLU 187 HG2 0.10 -0.05 -0.02 -0.04 2.34 2.34 3g6jE1 GLU 187 HG3 0.07 -0.07 -0.12 -0.04 2.34 2.17 3g6jE1 LYS 188 H -0.00 0.20 -0.59 -0.55 8.42 7.47 3g6jE1 LYS 188 HA -0.11 0.03 0.68 -0.75 4.32 4.16 3g6jE1 LYS 188 HB2 -0.17 0.24 0.23 -0.04 1.87 2.13 3g6jE1 LYS 188 HB3 -0.47 -0.08 0.01 -0.04 1.79 1.21 3g6jE1 LYS 188 HG2 -0.05 0.10 -0.05 -0.04 1.46 1.42 3g6jE1 LYS 188 HG3 -0.10 -0.09 -0.00 -0.04 1.46 1.23 3g6jE1 LYS 188 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.61 3g6jE1 LYS 188 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 3g6jE1 LYS 188 HE2 -0.17 -0.03 -0.02 -0.04 2.99 2.73 3g6jE1 LYS 188 HE3 -0.17 0.06 0.01 -0.04 2.99 2.84 3g6jE1 HIS 189 H -0.01 0.21 0.05 -0.55 8.41 8.11 3g6jE1 HIS 189 HA -0.09 0.04 0.38 -0.75 4.63 4.21 3g6jE1 HIS 189 HB2 -0.16 0.05 -0.05 -0.04 3.26 3.06 3g6jE1 HIS 189 HB3 -0.24 -0.16 -0.01 -0.04 3.20 2.74 3g6jE1 HIS 189 HD2 -0.06 0.00 -0.02 -0.04 6.97 6.85 3g6jE1 HIS 189 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 3g6jE1 LYS 190 H -0.12 -0.05 0.15 -0.55 8.42 7.85 3g6jE1 LYS 190 HA -0.05 0.29 0.75 -0.75 4.32 4.55 3g6jE1 LYS 190 HB2 -0.05 0.12 0.00 -0.04 1.87 1.90 3g6jE1 LYS 190 HB3 -0.07 -0.11 0.19 -0.04 1.79 1.76 3g6jE1 LYS 190 HG2 -0.04 -0.09 -0.23 -0.04 1.46 1.05 3g6jE1 LYS 190 HG3 -0.02 0.08 0.01 -0.04 1.46 1.49 3g6jE1 LYS 190 HD2 -0.03 0.04 0.00 -0.04 1.69 1.66 3g6jE1 LYS 190 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.55 3g6jE1 LYS 190 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 3g6jE1 LYS 190 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.96 3g6jE1 VAL 191 H -0.20 0.03 0.21 -0.55 8.24 7.73 3g6jE1 VAL 191 HA -0.19 0.28 0.87 -0.75 4.13 4.35 3g6jE1 VAL 191 HB -0.13 -0.12 0.21 -0.04 2.12 2.04 3g6jE1 VAL 191 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.63 3g6jE1 VAL 191 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3g6jE1 TYR 192 H -0.37 0.58 0.35 -0.55 8.29 8.30 3g6jE1 TYR 192 HA -0.05 0.16 1.03 -0.75 4.56 4.95 3g6jE1 TYR 192 HB2 -1.08 0.02 0.15 -0.04 3.06 2.11 3g6jE1 TYR 192 HB3 0.01 0.01 -0.04 -0.04 2.98 2.92 3g6jE1 TYR 192 HD2 -0.11 0.05 -0.07 -0.04 7.15 6.98 3g6jE1 TYR 192 HE2 -0.05 0.13 -0.13 -0.04 6.85 6.76 3g6jE1 ALA 193 H 0.17 0.84 0.39 -0.55 8.40 9.25 3g6jE1 ALA 193 HA 0.07 0.25 1.10 -0.75 4.34 5.01 3g6jE1 ALA 193 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27 3g6jE1 CYS 194 H -0.06 0.79 0.38 -0.55 8.50 9.07 3g6jE1 CYS 194 HA -0.65 0.13 0.88 -0.75 4.58 4.18 3g6jE1 CYS 194 HB2 -1.07 0.00 -0.04 -0.04 2.97 1.82 3g6jE1 CYS 194 HB3 -0.29 0.03 0.13 -0.04 2.97 2.80 3g6jE1 GLU 195 H -0.34 0.56 0.26 -0.55 8.60 8.53 3g6jE1 GLU 195 HA -0.14 0.20 1.03 -0.75 4.29 4.62 3g6jE1 GLU 195 HB2 -0.09 -0.03 -0.11 -0.04 2.09 1.81 3g6jE1 GLU 195 HB3 -0.11 -0.04 0.14 -0.04 1.99 1.93 3g6jE1 GLU 195 HG2 -0.08 0.03 -0.43 -0.04 2.34 1.82 3g6jE1 GLU 195 HG3 -0.07 0.02 -0.22 -0.04 2.34 2.03 3g6jE1 VAL 196 H -0.13 0.87 0.31 -0.55 8.24 8.74 3g6jE1 VAL 196 HA -0.15 0.16 0.86 -0.75 4.13 4.24 3g6jE1 VAL 196 HB -0.13 0.07 0.17 -0.04 2.12 2.18 3g6jE1 VAL 196 HG13 -0.19 -0.02 -0.24 -0.04 0.97 0.48 3g6jE1 VAL 196 HG23 -0.18 -0.02 -0.18 -0.04 0.95 0.53 3g6jE1 THR 197 H -0.09 0.56 0.32 -0.55 8.28 8.52 3g6jE1 THR 197 HA -0.03 0.13 0.91 -0.75 4.39 4.64 3g6jE1 THR 197 HB -0.05 0.09 0.19 -0.04 4.32 4.52 3g6jE1 THR 197 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 3g6jE1 HIS 198 H 0.01 0.34 0.13 -0.55 8.41 8.34 3g6jE1 HIS 198 HA -0.06 0.16 0.68 -0.75 4.63 4.65 3g6jE1 HIS 198 HB2 -0.19 0.08 -0.42 -0.04 3.26 2.70 3g6jE1 HIS 198 HB3 -0.10 -0.04 -0.17 -0.04 3.20 2.85 3g6jE1 HIS 198 HD2 0.00 -0.09 -0.08 -0.04 6.97 6.76 3g6jE1 HIS 198 HE1 0.21 0.18 -0.36 -0.04 7.75 7.74 3g6jE1 GLN 199 H -0.74 0.25 0.12 -0.55 8.47 7.55 3g6jE1 GLN 199 HA -0.14 0.12 0.34 -0.75 4.36 3.93 3g6jE1 GLN 199 HB2 -0.20 -0.02 0.13 -0.04 2.15 2.02 3g6jE1 GLN 199 HB3 -0.29 0.05 0.10 -0.04 2.02 1.83 3g6jE1 GLN 199 HG2 -0.07 0.02 -0.04 -0.04 2.40 2.27 3g6jE1 GLN 199 HG3 -0.07 0.00 0.06 -0.04 2.39 2.35 3g6jE1 GLN 199 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3g6jE1 GLN 199 HE22 -0.03 0.01 0.01 -0.04 7.69 7.63 3g6jE1 GLY 200 H -0.44 0.10 -0.22 -0.55 8.43 7.32 3g6jE1 GLY 200 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 3g6jE1 GLY 200 HA3 0.07 -0.00 0.11 -0.51 4.01 3.68 3g6jE1 LEU 201 H -0.02 0.30 -0.53 -0.55 8.37 7.58 3g6jE1 LEU 201 HA 0.01 0.10 0.81 -0.75 4.35 4.51 3g6jE1 LEU 201 HB2 0.02 0.01 -0.00 -0.04 1.64 1.63 3g6jE1 LEU 201 HB3 -0.01 0.03 -0.24 -0.04 1.64 1.38 3g6jE1 LEU 201 HG -0.01 0.04 0.01 -0.04 1.64 1.64 3g6jE1 LEU 201 HD13 0.04 0.03 -0.15 -0.04 0.93 0.81 3g6jE1 LEU 201 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 3g6jE1 SER 202 H -0.01 0.12 0.11 -0.55 8.46 8.13 3g6jE1 SER 202 HA -0.01 0.09 0.42 -0.75 4.49 4.24 3g6jE1 SER 202 HB2 -0.01 0.00 0.02 -0.04 3.95 3.91 3g6jE1 SER 202 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 3g6jE1 SER 203 H -0.02 0.15 -0.02 -0.55 8.46 8.02 3g6jE1 SER 203 HA -0.02 0.18 0.47 -0.75 4.49 4.36 3g6jE1 SER 203 HB2 -0.02 0.05 0.01 -0.04 3.95 3.95 3g6jE1 SER 203 HB3 -0.02 0.06 0.02 -0.04 3.93 3.95 3g6jE1 PRO 204 HA -0.04 0.11 0.44 -0.51 4.44 4.44 3g6jE1 PRO 204 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.16 3g6jE1 PRO 204 HB3 -0.05 0.07 -0.07 -0.04 2.02 1.94 3g6jE1 PRO 204 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 3g6jE1 PRO 204 HG3 -0.03 0.01 0.07 -0.04 2.03 2.03 3g6jE1 PRO 204 HD2 -0.03 0.08 0.15 -0.04 3.68 3.84 3g6jE1 PRO 204 HD3 -0.02 0.17 0.16 -0.04 3.65 3.91 3g6jE1 VAL 205 H -0.06 0.27 0.30 -0.55 8.24 8.20 3g6jE1 VAL 205 HA -0.06 0.14 0.88 -0.75 4.13 4.34 3g6jE1 VAL 205 HB -0.08 -0.04 0.17 -0.04 2.12 2.13 3g6jE1 VAL 205 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.67 3g6jE1 VAL 205 HG23 -0.05 0.02 0.05 -0.04 0.95 0.94 3g6jE1 THR 206 H -0.06 0.21 0.22 -0.55 8.28 8.10 3g6jE1 THR 206 HA -0.10 0.26 1.10 -0.75 4.39 4.89 3g6jE1 THR 206 HB -0.05 -0.01 0.08 -0.04 4.32 4.29 3g6jE1 THR 206 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.86 3g6jE1 LYS 207 H -0.10 0.69 0.36 -0.55 8.42 8.83 3g6jE1 LYS 207 HA -0.04 0.16 0.88 -0.75 4.32 4.56 3g6jE1 LYS 207 HB2 -0.11 -0.02 -0.13 -0.04 1.87 1.57 3g6jE1 LYS 207 HB3 -0.05 -0.04 -0.14 -0.04 1.79 1.53 3g6jE1 LYS 207 HG2 -0.12 -0.07 -0.17 -0.04 1.46 1.06 3g6jE1 LYS 207 HG3 -0.05 0.00 0.08 -0.04 1.46 1.46 3g6jE1 LYS 207 HD2 -0.09 0.11 0.01 -0.04 1.69 1.68 3g6jE1 LYS 207 HD3 -0.16 -0.05 -0.17 -0.04 1.68 1.26 3g6jE1 LYS 207 HE2 -0.26 0.10 0.06 -0.04 2.99 2.84 3g6jE1 LYS 207 HE3 -0.11 -0.03 0.06 -0.04 2.99 2.86 3g6jE1 SER 208 H 0.04 0.27 0.22 -0.55 8.46 8.45 3g6jE1 SER 208 HA 0.15 0.19 0.84 -0.75 4.49 4.91 3g6jE1 SER 208 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 3g6jE1 SER 208 HB3 0.01 -0.04 -0.22 -0.04 3.93 3.64 3g6jE1 PHE 209 H -0.11 0.54 0.34 -0.55 8.34 8.56 3g6jE1 PHE 209 HA 0.06 0.08 0.52 -0.75 4.62 4.53 3g6jE1 PHE 209 HB2 0.09 0.07 0.08 -0.04 3.15 3.35 3g6jE1 PHE 209 HB3 0.08 0.07 -0.07 -0.04 3.06 3.10 3g6jE1 PHE 209 HD2 0.15 0.05 -0.36 -0.04 7.28 7.08 3g6jE1 PHE 209 HE2 0.24 -0.00 -0.12 -0.04 7.38 7.46 3g6jE1 PHE 209 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 3g6jE1 ASN 210 H 0.18 0.18 0.14 -0.55 8.53 8.49 3g6jE1 ASN 210 HA -0.02 0.13 0.92 -0.75 4.76 5.04 3g6jE1 ASN 210 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 3g6jE1 ASN 210 HB3 0.04 0.05 0.01 -0.04 2.79 2.84 3g6jE1 ASN 210 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 3g6jE1 ASN 210 HD22 0.04 0.02 -0.02 -0.04 7.74 7.73 3g6jE1 ARG 211 H 0.06 0.49 0.27 -0.55 8.46 8.73 3g6jE1 ARG 211 HA 0.44 -0.03 0.20 -0.75 4.34 4.19 3g6jE1 ARG 211 HB2 0.12 0.19 0.26 -0.04 1.90 2.43 3g6jE1 ARG 211 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 3g6jE1 ARG 211 HG2 0.17 -0.13 0.05 -0.04 1.67 1.72 3g6jE1 ARG 211 HG3 -0.21 -0.01 0.00 -0.04 1.67 1.42 3g6jE1 ARG 211 HD2 -0.11 -0.08 -0.10 -0.04 3.22 2.88 3g6jE1 ARG 211 HD3 -0.76 -0.08 -0.12 -0.04 3.22 2.22 3g6jE1 GLY 212 H 0.20 0.11 0.10 -0.55 8.43 8.29 3g6jE1 GLY 212 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 3g6jE1 GLY 212 HA3 0.06 0.09 0.45 -0.51 4.01 4.09 3g6jE1 GLU 213 H 0.07 0.44 -0.11 -0.55 8.60 8.46 3g6jE1 GLU 213 HA 0.05 0.01 0.53 -0.75 4.29 4.12 3g6jE1 GLU 213 HB2 0.04 0.00 0.08 -0.04 2.09 2.17 3g6jE1 GLU 213 HB3 0.05 0.04 0.02 -0.04 1.99 2.07 3g6jE1 GLU 213 HG2 0.04 -0.07 0.05 -0.04 2.34 2.31 3g6jE1 GLU 213 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.32 3g6jE1 CYS 214 H 0.04 0.13 0.09 -0.55 8.50 8.21 3g6jE1 CYS 214 HA 0.06 0.22 0.47 -0.75 4.58 4.58 3g6jE1 CYS 214 HB2 0.03 -0.02 0.12 -0.04 2.97 3.06 3g6jE1 CYS 214 HB3 0.03 0.01 0.08 -0.04 2.97 3.05