============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 33.438 -24.447 14.346 -99.200 -91.000 TYR 7 0.840 27.834 -23.296 15.945 -99.200 -91.000 TYR 11 0.840 27.570 -17.975 12.750 -99.200 -91.000 TYR 19 0.840 27.084 -8.280 -4.391 -99.200 -91.000 TYR 25 0.840 29.288 -26.292 2.968 -99.200 -91.000 TYR 31 0.840 40.111 -16.953 7.007 -99.200 -91.000 TYR 37 0.840 36.097 -29.770 14.567 -99.200 -91.000 HIS 47 0.900 22.711 -24.914 14.194 -99.200 -91.000 HIS 49 0.900 17.517 -17.426 15.329 -99.200 -91.000 HIS 53 0.900 21.140 -8.006 8.693 -99.200 -91.000 TRP 56 1.040 22.333 -17.600 4.566 -99.200 -91.000 TRP6 56 1.020 21.271 -18.610 2.716 -99.200 -91.000 HIS 57 0.900 24.189 -14.953 0.216 -99.200 -91.000 TYR 90 0.840 27.618 -24.804 -14.897 -99.200 -91.000 TYR 97 0.840 19.846 -24.889 -8.892 -99.200 -91.000 TYR 104 0.840 31.458 -16.862 -10.216 -99.200 -91.000 TRP 106 1.040 38.060 -13.900 -0.395 -99.200 -91.000 TRP6 106 1.020 38.089 -14.247 1.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gx4X1 MET 1 HA -0.00 -0.05 0.17 -0.75 4.52 3.89 3gx4X1 MET 1 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 3gx4X1 MET 1 HB3 -0.01 0.06 0.03 -0.04 2.03 2.06 3gx4X1 MET 1 HG2 0.02 0.08 -0.48 -0.04 2.63 2.21 3gx4X1 MET 1 HG3 0.04 -0.10 0.06 -0.04 2.56 2.52 3gx4X1 MET 1 HE3 0.03 0.05 -0.04 -0.04 2.10 2.10 3gx4X1 ARG 2 H 0.02 0.11 0.19 -0.55 8.46 8.23 3gx4X1 ARG 2 HA -0.01 0.35 1.15 -0.75 4.34 5.07 3gx4X1 ARG 2 HB2 -0.00 0.04 0.10 -0.04 1.90 2.00 3gx4X1 ARG 2 HB3 -0.00 0.09 -0.20 -0.04 1.80 1.65 3gx4X1 ARG 2 HG2 0.01 -0.06 0.00 -0.04 1.67 1.58 3gx4X1 ARG 2 HG3 0.00 -0.18 -0.06 -0.04 1.67 1.39 3gx4X1 ARG 2 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3gx4X1 ARG 2 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.23 3gx4X1 MET 3 H -0.00 0.24 0.20 -0.55 8.47 8.36 3gx4X1 MET 3 HA 0.11 0.10 0.12 -0.75 4.52 4.10 3gx4X1 MET 3 HB2 -0.02 0.02 0.20 -0.04 2.15 2.31 3gx4X1 MET 3 HB3 -0.07 0.07 0.00 -0.04 2.03 1.99 3gx4X1 MET 3 HG2 0.00 0.04 0.05 -0.04 2.63 2.68 3gx4X1 MET 3 HG3 0.04 0.04 0.02 -0.04 2.56 2.63 3gx4X1 MET 3 HE3 -0.18 0.00 -0.04 -0.04 2.10 1.84 3gx4X1 ASP 4 H -0.00 0.09 -0.20 -0.55 8.40 7.74 3gx4X1 ASP 4 HA -0.07 0.20 0.88 -0.75 4.63 4.89 3gx4X1 ASP 4 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 3gx4X1 ASP 4 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 3gx4X1 GLU 5 H 0.07 0.42 -0.10 -0.55 8.60 8.44 3gx4X1 GLU 5 HA 0.03 0.10 0.57 -0.75 4.29 4.23 3gx4X1 GLU 5 HB2 0.06 0.04 0.22 -0.04 2.09 2.37 3gx4X1 GLU 5 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 3gx4X1 GLU 5 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 3gx4X1 GLU 5 HG3 0.03 -0.11 0.13 -0.04 2.34 2.35 3gx4X1 PHE 6 H 0.21 0.62 0.03 -0.55 8.34 8.65 3gx4X1 PHE 6 HA -0.04 0.08 0.14 -0.75 4.62 4.05 3gx4X1 PHE 6 HB2 -0.04 0.03 -0.09 -0.04 3.15 3.01 3gx4X1 PHE 6 HB3 0.09 0.01 0.03 -0.04 3.06 3.16 3gx4X1 PHE 6 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 3gx4X1 PHE 6 HE2 -0.15 0.04 -0.18 -0.04 7.38 7.05 3gx4X1 PHE 6 HZ 0.04 -0.01 -0.18 -0.04 7.32 7.13 3gx4X1 TYR 7 H 0.56 0.50 -0.09 -0.55 8.29 8.71 3gx4X1 TYR 7 HA -0.44 0.01 0.32 -0.75 4.56 3.70 3gx4X1 TYR 7 HB2 -0.09 -0.01 0.16 -0.04 3.06 3.08 3gx4X1 TYR 7 HB3 -0.40 0.03 -0.07 -0.04 2.98 2.50 3gx4X1 TYR 7 HD2 0.16 0.09 0.11 -0.04 7.15 7.46 3gx4X1 TYR 7 HE2 -0.23 -0.01 -0.02 -0.04 6.85 6.54 3gx4X1 THR 8 H -0.01 0.44 -0.39 -0.55 8.28 7.77 3gx4X1 THR 8 HA -0.04 -0.03 0.48 -0.75 4.39 4.05 3gx4X1 THR 8 HB -0.00 0.12 0.24 -0.04 4.32 4.64 3gx4X1 THR 8 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 3gx4X1 LYS 9 H -0.13 0.63 -0.00 -0.55 8.42 8.37 3gx4X1 LYS 9 HA -0.04 -0.04 0.07 -0.75 4.32 3.56 3gx4X1 LYS 9 HB2 -0.17 0.02 0.02 -0.04 1.87 1.69 3gx4X1 LYS 9 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 3gx4X1 LYS 9 HG2 -0.07 0.20 0.09 -0.04 1.46 1.64 3gx4X1 LYS 9 HG3 -0.07 -0.05 -0.08 -0.04 1.46 1.21 3gx4X1 LYS 9 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 3gx4X1 LYS 9 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 3gx4X1 LYS 9 HE2 -0.03 0.07 0.02 -0.04 2.99 3.01 3gx4X1 LYS 9 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 3gx4X1 VAL 10 H -0.47 0.59 -0.17 -0.55 8.24 7.65 3gx4X1 VAL 10 HA -0.15 -0.03 0.46 -0.75 4.13 3.65 3gx4X1 VAL 10 HB -0.70 0.21 0.11 -0.04 2.12 1.70 3gx4X1 VAL 10 HG13 -0.18 -0.02 -0.15 -0.04 0.97 0.58 3gx4X1 VAL 10 HG23 -0.86 -0.01 -0.04 -0.04 0.95 -0.00 3gx4X1 TYR 11 H -0.46 0.58 -0.06 -0.55 8.29 7.81 3gx4X1 TYR 11 HA -0.01 -0.01 0.60 -0.75 4.56 4.39 3gx4X1 TYR 11 HB2 0.02 0.05 0.10 -0.04 3.06 3.18 3gx4X1 TYR 11 HB3 0.03 -0.08 0.04 -0.04 2.98 2.93 3gx4X1 TYR 11 HD2 0.02 -0.06 -0.12 -0.04 7.15 6.94 3gx4X1 TYR 11 HE2 0.04 -0.03 -0.18 -0.04 6.85 6.64 3gx4X1 ASP 12 H 0.07 0.51 -0.09 -0.55 8.40 8.34 3gx4X1 ASP 12 HA 0.08 0.02 0.67 -0.75 4.63 4.65 3gx4X1 ASP 12 HB2 0.07 0.04 0.03 -0.04 2.71 2.81 3gx4X1 ASP 12 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72 3gx4X1 ALA 13 H 0.07 0.93 -0.01 -0.55 8.40 8.84 3gx4X1 ALA 13 HA 0.20 -0.02 0.24 -0.75 4.34 4.00 3gx4X1 ALA 13 HB3 0.13 -0.00 0.10 -0.04 1.41 1.59 3gx4X1 VAL 14 H 0.06 0.49 -0.18 -0.55 8.24 8.06 3gx4X1 VAL 14 HA -0.03 -0.02 -0.06 -0.75 4.13 3.26 3gx4X1 VAL 14 HB 0.10 0.06 0.11 -0.04 2.12 2.35 3gx4X1 VAL 14 HG13 -0.01 -0.00 -0.35 -0.04 0.97 0.56 3gx4X1 VAL 14 HG23 0.05 0.00 -0.07 -0.04 0.95 0.88 3gx4X1 CYS 15 H 0.03 0.46 -0.15 -0.55 8.50 8.29 3gx4X1 CYS 15 HA -0.05 -0.03 0.41 -0.75 4.58 4.15 3gx4X1 CYS 15 HB2 0.03 0.26 0.17 -0.04 2.97 3.38 3gx4X1 CYS 15 HB3 -0.01 -0.09 0.02 -0.04 2.97 2.85 3gx4X1 GLU 16 H -0.08 0.75 -0.49 -0.55 8.60 8.24 3gx4X1 GLU 16 HA -0.17 -0.03 0.31 -0.75 4.29 3.64 3gx4X1 GLU 16 HB2 -0.09 0.31 0.15 -0.04 2.09 2.42 3gx4X1 GLU 16 HB3 -0.36 -0.13 0.05 -0.04 1.99 1.51 3gx4X1 GLU 16 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 3gx4X1 GLU 16 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 3gx4X1 ILE 17 H -0.28 0.59 -0.28 -0.55 8.25 7.74 3gx4X1 ILE 17 HA -1.01 0.02 0.13 -0.75 4.18 2.56 3gx4X1 ILE 17 HB -0.26 -0.01 0.01 -0.04 1.89 1.60 3gx4X1 ILE 17 HG12 -0.12 -0.06 -0.14 -0.04 1.49 1.13 3gx4X1 ILE 17 HG13 -0.17 0.31 0.05 -0.04 1.21 1.36 3gx4X1 ILE 17 HG23 -0.16 0.02 -0.21 -0.04 0.93 0.54 3gx4X1 ILE 17 HD13 -0.05 -0.06 -0.15 -0.04 0.88 0.57 3gx4X1 PRO 18 HA -0.20 -0.01 0.42 -0.51 4.44 4.15 3gx4X1 PRO 18 HB2 -0.09 0.13 0.00 -0.04 2.28 2.29 3gx4X1 PRO 18 HB3 -0.16 -0.03 0.13 -0.04 2.02 1.93 3gx4X1 PRO 18 HG2 -0.23 -0.01 0.07 -0.04 2.03 1.82 3gx4X1 PRO 18 HG3 -0.47 -0.00 0.08 -0.04 2.03 1.60 3gx4X1 PRO 18 HD2 -1.02 -0.01 0.13 -0.04 3.68 2.74 3gx4X1 PRO 18 HD3 -1.62 0.27 0.20 -0.04 3.65 2.46 3gx4X1 TYR 19 H 0.03 0.07 0.22 -0.55 8.29 8.06 3gx4X1 TYR 19 HA -0.11 0.05 0.62 -0.75 4.56 4.36 3gx4X1 TYR 19 HB2 -0.07 0.01 0.18 -0.04 3.06 3.13 3gx4X1 TYR 19 HB3 -0.06 -0.05 0.10 -0.04 2.98 2.93 3gx4X1 TYR 19 HD2 -0.03 -0.00 -0.19 -0.04 7.15 6.89 3gx4X1 TYR 19 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 3gx4X1 GLY 20 H -0.46 0.13 0.21 -0.55 8.43 7.76 3gx4X1 GLY 20 HA2 -0.26 0.03 0.39 -0.51 4.01 3.66 3gx4X1 GLY 20 HA3 0.01 0.04 0.26 -0.51 4.01 3.82 3gx4X1 LYS 21 H -0.07 0.45 -0.67 -0.55 8.42 7.57 3gx4X1 LYS 21 HA 0.15 0.15 0.78 -0.75 4.32 4.65 3gx4X1 LYS 21 HB2 -0.05 0.14 0.00 -0.04 1.87 1.92 3gx4X1 LYS 21 HB3 0.12 -0.07 0.01 -0.04 1.79 1.80 3gx4X1 LYS 21 HG2 0.08 -0.01 -0.14 -0.04 1.46 1.35 3gx4X1 LYS 21 HG3 0.11 -0.12 -0.01 -0.04 1.46 1.40 3gx4X1 LYS 21 HD2 0.18 0.10 -0.30 -0.04 1.69 1.62 3gx4X1 LYS 21 HD3 0.17 0.05 0.16 -0.04 1.68 2.02 3gx4X1 LYS 21 HE2 0.06 -0.06 0.03 -0.04 2.99 2.98 3gx4X1 LYS 21 HE3 0.10 -0.14 0.02 -0.04 2.99 2.93 3gx4X1 VAL 22 H 0.12 0.88 0.26 -0.55 8.24 8.95 3gx4X1 VAL 22 HA -0.06 0.28 0.87 -0.75 4.13 4.47 3gx4X1 VAL 22 HB -0.07 0.13 0.01 -0.04 2.12 2.15 3gx4X1 VAL 22 HG13 -0.14 -0.03 -0.22 -0.04 0.97 0.54 3gx4X1 VAL 22 HG23 0.04 -0.05 -0.33 -0.04 0.95 0.57 3gx4X1 SER 23 H -0.06 1.18 0.42 -0.55 8.46 9.45 3gx4X1 SER 23 HA 0.03 0.18 1.00 -0.75 4.49 4.95 3gx4X1 SER 23 HB2 0.17 0.12 -0.04 -0.04 3.95 4.16 3gx4X1 SER 23 HB3 0.04 0.06 -0.06 -0.04 3.93 3.93 3gx4X1 THR 24 H -0.02 0.15 0.15 -0.55 8.28 8.00 3gx4X1 THR 24 HA -0.13 0.38 0.89 -0.75 4.39 4.78 3gx4X1 THR 24 HB -0.00 0.12 0.02 -0.04 4.32 4.41 3gx4X1 THR 24 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 3gx4X1 TYR 25 H -0.13 0.64 0.28 -0.55 8.29 8.52 3gx4X1 TYR 25 HA 0.05 0.14 0.27 -0.75 4.56 4.26 3gx4X1 TYR 25 HB2 0.04 -0.26 0.20 -0.04 3.06 2.99 3gx4X1 TYR 25 HB3 0.05 0.07 -0.07 -0.04 2.98 2.98 3gx4X1 TYR 25 HD2 0.04 -0.09 -0.11 -0.04 7.15 6.95 3gx4X1 TYR 25 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.69 3gx4X1 GLY 26 H 0.23 0.06 0.00 -0.55 8.43 8.18 3gx4X1 GLY 26 HA2 0.12 0.01 0.45 -0.51 4.01 4.09 3gx4X1 GLY 26 HA3 0.10 0.06 0.28 -0.51 4.01 3.94 3gx4X1 GLU 27 H 0.05 0.06 -0.32 -0.55 8.60 7.84 3gx4X1 GLU 27 HA 0.04 0.02 0.34 -0.75 4.29 3.94 3gx4X1 GLU 27 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3gx4X1 GLU 27 HB3 -0.04 0.09 -0.12 -0.04 1.99 1.88 3gx4X1 GLU 27 HG2 0.00 -0.12 0.03 -0.04 2.34 2.22 3gx4X1 GLU 27 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 3gx4X1 ILE 28 H 0.05 0.52 -0.25 -0.55 8.25 8.03 3gx4X1 ILE 28 HA 0.08 0.08 0.45 -0.75 4.18 4.03 3gx4X1 ILE 28 HB 0.06 0.11 0.11 -0.04 1.89 2.13 3gx4X1 ILE 28 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.56 3gx4X1 ILE 28 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.04 3gx4X1 ILE 28 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 3gx4X1 ILE 28 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3gx4X1 ALA 29 H 0.12 0.38 -0.14 -0.55 8.40 8.21 3gx4X1 ALA 29 HA 0.20 -0.01 0.19 -0.75 4.34 3.96 3gx4X1 ALA 29 HB3 0.17 0.06 -0.09 -0.04 1.41 1.51 3gx4X1 ARG 30 H 0.10 0.41 -0.21 -0.55 8.46 8.21 3gx4X1 ARG 30 HA 0.08 -0.11 0.19 -0.75 4.34 3.75 3gx4X1 ARG 30 HB2 0.07 0.05 0.12 -0.04 1.90 2.09 3gx4X1 ARG 30 HB3 0.07 0.06 -0.02 -0.04 1.80 1.87 3gx4X1 ARG 30 HG2 0.05 -0.03 0.01 -0.04 1.67 1.66 3gx4X1 ARG 30 HG3 0.06 -0.01 0.03 -0.04 1.67 1.70 3gx4X1 ARG 30 HD2 0.03 0.04 -0.02 -0.04 3.22 3.22 3gx4X1 ARG 30 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 3gx4X1 TYR 31 H 0.19 0.84 0.02 -0.55 8.29 8.79 3gx4X1 TYR 31 HA -0.01 -0.04 0.38 -0.75 4.56 4.13 3gx4X1 TYR 31 HB2 -0.01 0.09 0.18 -0.04 3.06 3.27 3gx4X1 TYR 31 HB3 0.01 0.01 0.14 -0.04 2.98 3.11 3gx4X1 TYR 31 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.02 3gx4X1 TYR 31 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 3gx4X1 VAL 32 H 0.12 0.67 -0.19 -0.55 8.24 8.29 3gx4X1 VAL 32 HA -0.07 0.16 0.75 -0.75 4.13 4.22 3gx4X1 VAL 32 HB -0.07 -0.10 0.10 -0.04 2.12 2.01 3gx4X1 VAL 32 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.78 3gx4X1 VAL 32 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 3gx4X1 GLY 33 H 0.03 0.65 -0.22 -0.55 8.43 8.35 3gx4X1 GLY 33 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 3gx4X1 GLY 33 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 3gx4X1 MET 34 H 0.08 0.51 -0.12 -0.55 8.47 8.40 3gx4X1 MET 34 HA 0.03 0.21 0.86 -0.75 4.52 4.88 3gx4X1 MET 34 HB2 0.25 0.09 -0.02 -0.04 2.15 2.43 3gx4X1 MET 34 HB3 0.01 -0.19 0.05 -0.04 2.03 1.86 3gx4X1 MET 34 HG2 0.03 0.15 -0.54 -0.04 2.63 2.23 3gx4X1 MET 34 HG3 0.20 -0.06 -0.16 -0.04 2.56 2.50 3gx4X1 MET 34 HE3 -0.05 0.01 0.09 -0.04 2.10 2.11 3gx4X1 PRO 35 HA 0.09 0.01 -0.08 -0.51 4.44 3.95 3gx4X1 PRO 35 HB2 0.07 0.01 -0.02 -0.04 2.28 2.30 3gx4X1 PRO 35 HB3 0.05 0.02 0.04 -0.04 2.02 2.10 3gx4X1 PRO 35 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 3gx4X1 PRO 35 HG3 0.04 0.07 -0.03 -0.04 2.03 2.07 3gx4X1 PRO 35 HD2 0.08 0.04 0.07 -0.04 3.68 3.83 3gx4X1 PRO 35 HD3 0.05 0.63 -0.62 -0.04 3.65 3.66 3gx4X1 SER 36 H 0.26 0.11 -0.49 -0.55 8.46 7.79 3gx4X1 SER 36 HA 0.07 0.25 0.98 -0.75 4.49 5.04 3gx4X1 SER 36 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.00 3gx4X1 SER 36 HB3 0.05 0.02 -0.08 -0.04 3.93 3.89 3gx4X1 TYR 37 H 0.40 0.79 -0.10 -0.55 8.29 8.84 3gx4X1 TYR 37 HA -0.01 0.06 0.43 -0.75 4.56 4.29 3gx4X1 TYR 37 HB2 0.17 0.23 0.13 -0.04 3.06 3.55 3gx4X1 TYR 37 HB3 -0.01 -0.11 0.16 -0.04 2.98 2.98 3gx4X1 TYR 37 HD2 -0.24 -0.09 -0.07 -0.04 7.15 6.71 3gx4X1 TYR 37 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 3gx4X1 ALA 38 H 0.05 0.37 -0.33 -0.55 8.40 7.95 3gx4X1 ALA 38 HA 0.16 0.14 0.14 -0.75 4.34 4.04 3gx4X1 ALA 38 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 3gx4X1 ARG 39 H -0.03 0.19 -0.01 -0.55 8.46 8.05 3gx4X1 ARG 39 HA -0.08 0.06 0.49 -0.75 4.34 4.05 3gx4X1 ARG 39 HB2 -0.08 0.03 0.01 -0.04 1.90 1.82 3gx4X1 ARG 39 HB3 -0.06 0.03 0.03 -0.04 1.80 1.76 3gx4X1 ARG 39 HG2 -0.07 -0.01 0.08 -0.04 1.67 1.63 3gx4X1 ARG 39 HG3 -0.07 -0.01 0.12 -0.04 1.67 1.66 3gx4X1 ARG 39 HD2 -0.07 0.03 0.04 -0.04 3.22 3.18 3gx4X1 ARG 39 HD3 -0.08 0.03 0.01 -0.04 3.22 3.14 3gx4X1 GLN 40 H 0.04 0.19 -0.47 -0.55 8.47 7.69 3gx4X1 GLN 40 HA 0.04 0.04 0.50 -0.75 4.36 4.19 3gx4X1 GLN 40 HB2 -0.01 0.07 0.01 -0.04 2.15 2.18 3gx4X1 GLN 40 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3gx4X1 GLN 40 HG2 0.05 0.05 0.07 -0.04 2.40 2.53 3gx4X1 GLN 40 HG3 0.04 0.05 -0.01 -0.04 2.39 2.43 3gx4X1 GLN 40 HE21 -0.15 0.02 -0.06 -0.04 6.97 6.75 3gx4X1 GLN 40 HE22 -0.08 0.04 -0.06 -0.04 7.69 7.55 3gx4X1 VAL 41 H 0.23 0.57 -0.10 -0.55 8.24 8.39 3gx4X1 VAL 41 HA 0.11 0.07 0.48 -0.75 4.13 4.04 3gx4X1 VAL 41 HB 0.25 0.02 0.09 -0.04 2.12 2.44 3gx4X1 VAL 41 HG13 0.08 0.00 -0.01 -0.04 0.97 1.01 3gx4X1 VAL 41 HG23 0.22 0.06 -0.04 -0.04 0.95 1.15 3gx4X1 GLY 42 H 0.06 0.32 -0.58 -0.55 8.43 7.68 3gx4X1 GLY 42 HA2 0.25 0.03 0.11 -0.51 4.01 3.90 3gx4X1 GLY 42 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.75 3gx4X1 GLN 43 H 0.04 0.28 -0.01 -0.55 8.47 8.23 3gx4X1 GLN 43 HA 0.12 -0.03 0.06 -0.75 4.36 3.76 3gx4X1 GLN 43 HB2 0.05 0.03 0.12 -0.04 2.15 2.31 3gx4X1 GLN 43 HB3 0.21 0.00 0.03 -0.04 2.02 2.22 3gx4X1 GLN 43 HG2 0.05 0.06 0.06 -0.04 2.40 2.52 3gx4X1 GLN 43 HG3 0.11 -0.01 0.01 -0.04 2.39 2.46 3gx4X1 GLN 43 HE21 0.06 0.00 -0.02 -0.04 6.97 6.97 3gx4X1 GLN 43 HE22 0.10 0.01 -0.01 -0.04 7.69 7.74 3gx4X1 ALA 44 H -0.15 0.86 -0.16 -0.55 8.40 8.40 3gx4X1 ALA 44 HA -0.56 -0.07 0.31 -0.75 4.34 3.26 3gx4X1 ALA 44 HB3 -0.48 0.01 0.04 -0.04 1.41 0.95 3gx4X1 MET 45 H 0.08 0.48 -0.37 -0.55 8.47 8.12 3gx4X1 MET 45 HA 0.18 0.01 0.35 -0.75 4.52 4.30 3gx4X1 MET 45 HB2 0.18 0.10 0.19 -0.04 2.15 2.57 3gx4X1 MET 45 HB3 0.18 -0.07 -0.07 -0.04 2.03 2.03 3gx4X1 MET 45 HG2 0.17 0.19 0.07 -0.04 2.63 3.02 3gx4X1 MET 45 HG3 0.25 -0.10 -0.01 -0.04 2.56 2.66 3gx4X1 MET 45 HE3 0.19 -0.02 -0.15 -0.04 2.10 2.07 3gx4X1 LYS 46 H 0.12 0.41 0.05 -0.55 8.42 8.43 3gx4X1 LYS 46 HA -0.00 -0.01 0.53 -0.75 4.32 4.08 3gx4X1 LYS 46 HB2 0.10 -0.07 0.03 -0.04 1.87 1.89 3gx4X1 LYS 46 HB3 0.28 0.06 0.11 -0.04 1.79 2.20 3gx4X1 LYS 46 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 3gx4X1 LYS 46 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3gx4X1 LYS 46 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.74 3gx4X1 LYS 46 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 3gx4X1 LYS 46 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3gx4X1 LYS 46 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 3gx4X1 HIS 47 H 0.36 0.52 -0.41 -0.55 8.41 8.33 3gx4X1 HIS 47 HA -0.00 0.02 -0.22 -0.75 4.63 3.66 3gx4X1 HIS 47 HB2 0.20 0.07 0.11 -0.04 3.26 3.60 3gx4X1 HIS 47 HB3 0.04 -0.11 0.21 -0.04 3.20 3.30 3gx4X1 HIS 47 HD2 0.12 -0.04 0.00 -0.04 6.97 7.00 3gx4X1 HIS 47 HE1 0.12 -0.10 -0.04 -0.04 7.75 7.69 3gx4X1 LEU 48 H -0.07 0.47 -0.06 -0.55 8.37 8.17 3gx4X1 LEU 48 HA -0.13 0.27 1.45 -0.75 4.35 5.19 3gx4X1 LEU 48 HB2 -0.16 0.03 0.11 -0.04 1.64 1.58 3gx4X1 LEU 48 HB3 -0.15 -0.17 0.22 -0.04 1.64 1.50 3gx4X1 LEU 48 HG -0.03 0.19 -0.19 -0.04 1.64 1.57 3gx4X1 LEU 48 HD13 -0.01 0.05 0.08 -0.04 0.93 1.01 3gx4X1 LEU 48 HD23 -0.68 -0.05 0.02 -0.04 0.89 0.14 3gx4X1 HIS 49 H -0.16 0.06 0.22 -0.55 8.41 7.98 3gx4X1 HIS 49 HA -0.04 0.28 0.88 -0.75 4.63 4.99 3gx4X1 HIS 49 HB2 -0.03 -0.07 0.22 -0.04 3.26 3.35 3gx4X1 HIS 49 HB3 -0.03 0.03 0.16 -0.04 3.20 3.32 3gx4X1 HIS 49 HD2 -0.02 0.10 -0.07 -0.04 6.97 6.93 3gx4X1 HIS 49 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 3gx4X1 PRO 50 HA -0.04 0.23 0.62 -0.51 4.44 4.74 3gx4X1 PRO 50 HB2 -0.01 -0.00 0.16 -0.04 2.28 2.39 3gx4X1 PRO 50 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 3gx4X1 PRO 50 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 3gx4X1 PRO 50 HG3 -0.04 0.09 0.09 -0.04 2.03 2.13 3gx4X1 PRO 50 HD2 0.01 0.04 0.13 -0.04 3.68 3.81 3gx4X1 PRO 50 HD3 0.08 0.13 0.24 -0.04 3.65 4.05 3gx4X1 GLU 51 H 0.03 -0.05 -0.78 -0.55 8.60 7.26 3gx4X1 GLU 51 HA -0.03 0.16 0.58 -0.75 4.29 4.24 3gx4X1 GLU 51 HB2 -0.02 -0.08 0.03 -0.04 2.09 1.98 3gx4X1 GLU 51 HB3 -0.11 -0.01 -0.05 -0.04 1.99 1.78 3gx4X1 GLU 51 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 3gx4X1 GLU 51 HG3 -0.02 0.05 -0.05 -0.04 2.34 2.29 3gx4X1 THR 52 H -0.02 0.34 0.01 -0.55 8.28 8.07 3gx4X1 THR 52 HA -0.19 -0.09 0.13 -0.75 4.39 3.49 3gx4X1 THR 52 HB -0.07 -0.06 0.20 -0.04 4.32 4.36 3gx4X1 THR 52 HG23 0.09 0.21 0.11 -0.04 1.22 1.58 3gx4X1 HIS 53 H -0.27 0.05 0.08 -0.55 8.41 7.73 3gx4X1 HIS 53 HA 0.04 0.19 0.71 -0.75 4.63 4.83 3gx4X1 HIS 53 HB2 0.02 -0.05 0.12 -0.04 3.26 3.31 3gx4X1 HIS 53 HB3 0.02 0.04 0.17 -0.04 3.20 3.38 3gx4X1 HIS 53 HD2 0.02 -0.05 0.01 -0.04 6.97 6.91 3gx4X1 HIS 53 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 3gx4X1 VAL 54 H 0.06 0.00 -0.32 -0.55 8.24 7.44 3gx4X1 VAL 54 HA 0.03 0.30 0.71 -0.75 4.13 4.41 3gx4X1 VAL 54 HB -0.01 -0.04 0.03 -0.04 2.12 2.05 3gx4X1 VAL 54 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 3gx4X1 VAL 54 HG23 -0.13 -0.02 -0.04 -0.04 0.95 0.73 3gx4X1 PRO 55 HA -0.20 0.09 0.18 -0.51 4.44 4.00 3gx4X1 PRO 55 HB2 -0.46 -0.08 0.21 -0.04 2.28 1.91 3gx4X1 PRO 55 HB3 -0.35 0.07 0.11 -0.04 2.02 1.81 3gx4X1 PRO 55 HG2 -0.17 0.20 -0.11 -0.04 2.03 1.91 3gx4X1 PRO 55 HG3 -0.13 0.17 0.08 -0.04 2.03 2.10 3gx4X1 PRO 55 HD2 -0.04 -0.00 -0.11 -0.04 3.68 3.49 3gx4X1 PRO 55 HD3 -0.03 0.30 0.27 -0.04 3.65 4.15 3gx4X1 TRP 56 H 0.04 0.77 0.10 -0.55 7.97 8.33 3gx4X1 TRP 56 HA -0.04 0.03 0.20 -0.75 4.62 4.05 3gx4X1 TRP 56 HB2 0.04 -0.03 -0.01 -0.04 3.23 3.18 3gx4X1 TRP 56 HB3 0.00 0.04 0.06 -0.04 3.23 3.29 3gx4X1 TRP 56 HD1 0.00 0.26 0.16 -0.04 7.22 7.60 3gx4X1 TRP 56 HE1 0.02 0.07 -0.03 -0.04 10.20 10.22 3gx4X1 TRP 56 HE3 0.07 -0.00 -0.52 -0.04 7.59 7.09 3gx4X1 TRP 56 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.34 3gx4X1 TRP 56 HZ3 0.05 -0.11 -0.05 -0.04 7.13 6.98 3gx4X1 TRP 56 HH2 -0.01 -0.05 -0.19 -0.04 7.19 6.90 3gx4X1 HIS 57 H -1.08 0.06 -0.64 -0.55 8.41 6.21 3gx4X1 HIS 57 HA -0.19 0.05 0.47 -0.75 4.63 4.21 3gx4X1 HIS 57 HB2 -0.47 0.03 0.04 -0.04 3.26 2.82 3gx4X1 HIS 57 HB3 -1.41 -0.03 0.04 -0.04 3.20 1.75 3gx4X1 HIS 57 HD2 -0.37 -0.00 -0.27 -0.04 6.97 6.28 3gx4X1 HIS 57 HE1 -0.36 0.04 -0.07 -0.04 7.75 7.32 3gx4X1 ARG 58 H -0.64 0.76 -0.17 -0.55 8.46 7.86 3gx4X1 ARG 58 HA -0.27 0.14 0.72 -0.75 4.34 4.18 3gx4X1 ARG 58 HB2 -0.32 0.03 0.07 -0.04 1.90 1.64 3gx4X1 ARG 58 HB3 -0.25 0.07 0.27 -0.04 1.80 1.85 3gx4X1 ARG 58 HG2 -0.78 -0.13 -0.13 -0.04 1.67 0.60 3gx4X1 ARG 58 HG3 -0.82 0.01 0.08 -0.04 1.67 0.90 3gx4X1 ARG 58 HD2 -0.26 0.36 0.15 -0.04 3.22 3.43 3gx4X1 ARG 58 HD3 -0.35 -0.20 0.09 -0.04 3.22 2.71 3gx4X1 VAL 59 H -0.14 0.34 -0.53 -0.55 8.24 7.37 3gx4X1 VAL 59 HA -0.19 0.37 1.17 -0.75 4.13 4.73 3gx4X1 VAL 59 HB -0.11 0.08 0.08 -0.04 2.12 2.12 3gx4X1 VAL 59 HG13 -0.49 -0.04 -0.25 -0.04 0.97 0.15 3gx4X1 VAL 59 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.67 3gx4X1 ILE 60 H -0.27 0.65 0.37 -0.55 8.25 8.45 3gx4X1 ILE 60 HA -0.12 0.12 0.88 -0.75 4.18 4.31 3gx4X1 ILE 60 HB 0.02 0.36 0.21 -0.04 1.89 2.44 3gx4X1 ILE 60 HG12 -0.07 0.07 -0.18 -0.04 1.49 1.28 3gx4X1 ILE 60 HG13 -0.00 -0.02 -0.21 -0.04 1.21 0.95 3gx4X1 ILE 60 HG23 -0.06 0.05 -0.46 -0.04 0.93 0.42 3gx4X1 ILE 60 HD13 -0.02 0.01 -0.28 -0.04 0.88 0.55 3gx4X1 ASN 61 H 0.13 0.59 0.21 -0.55 8.53 8.91 3gx4X1 ASN 61 HA 0.58 0.08 0.39 -0.75 4.76 5.05 3gx4X1 ASN 61 HB2 0.16 -0.01 0.08 -0.04 2.88 3.06 3gx4X1 ASN 61 HB3 0.24 0.07 -0.01 -0.04 2.79 3.05 3gx4X1 ASN 61 HD21 0.06 0.07 -0.14 -0.04 7.03 6.98 3gx4X1 ASN 61 HD22 0.08 0.05 -0.08 -0.04 7.74 7.74 3gx4X1 SER 62 H 0.15 0.14 0.18 -0.55 8.46 8.38 3gx4X1 SER 62 HA 0.07 0.16 -0.10 -0.75 4.49 3.87 3gx4X1 SER 62 HB2 0.06 0.09 0.14 -0.04 3.95 4.19 3gx4X1 SER 62 HB3 0.10 -0.13 0.15 -0.04 3.93 4.01 3gx4X1 ARG 63 H 0.06 -0.04 -0.41 -0.55 8.46 7.52 3gx4X1 ARG 63 HA 0.04 0.17 0.74 -0.75 4.34 4.54 3gx4X1 ARG 63 HB2 0.04 -0.09 -0.07 -0.04 1.90 1.74 3gx4X1 ARG 63 HB3 0.04 0.08 0.13 -0.04 1.80 2.01 3gx4X1 ARG 63 HG2 0.03 0.07 0.03 -0.04 1.67 1.76 3gx4X1 ARG 63 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.51 3gx4X1 ARG 63 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 3gx4X1 ARG 63 HD3 0.04 -0.11 -0.05 -0.04 3.22 3.06 3gx4X1 GLY 64 H 0.05 0.78 -0.00 -0.55 8.43 8.72 3gx4X1 GLY 64 HA2 0.03 0.04 0.22 -0.51 4.01 3.79 3gx4X1 GLY 64 HA3 0.04 0.10 0.19 -0.51 4.01 3.82 3gx4X1 THR 65 H 0.04 -0.12 -0.33 -0.55 8.28 7.32 3gx4X1 THR 65 HA -0.01 0.24 0.86 -0.75 4.39 4.73 3gx4X1 THR 65 HB 0.00 0.35 0.21 -0.04 4.32 4.84 3gx4X1 THR 65 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.96 3gx4X1 ILE 66 H 0.06 0.44 0.18 -0.55 8.25 8.37 3gx4X1 ILE 66 HA 0.10 0.18 0.89 -0.75 4.18 4.60 3gx4X1 ILE 66 HB 0.15 -0.02 0.07 -0.04 1.89 2.05 3gx4X1 ILE 66 HG12 0.07 0.09 -0.11 -0.04 1.49 1.50 3gx4X1 ILE 66 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.84 3gx4X1 ILE 66 HG23 0.15 0.04 -0.13 -0.04 0.93 0.95 3gx4X1 ILE 66 HD13 0.11 0.01 -0.11 -0.04 0.88 0.84 3gx4X1 SER 67 H 0.16 0.20 0.16 -0.55 8.46 8.44 3gx4X1 SER 67 HA 0.07 0.04 0.16 -0.75 4.49 4.00 3gx4X1 SER 67 HB2 0.16 0.12 0.13 -0.04 3.95 4.32 3gx4X1 SER 67 HB3 0.03 -0.10 0.03 -0.04 3.93 3.85 3gx4X1 LYS 68 H 0.01 0.08 0.18 -0.55 8.42 8.15 3gx4X1 LYS 68 HA -0.00 0.16 0.14 -0.75 4.32 3.86 3gx4X1 LYS 68 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.91 3gx4X1 LYS 68 HB3 -0.02 0.02 0.12 -0.04 1.79 1.88 3gx4X1 LYS 68 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 3gx4X1 LYS 68 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.45 3gx4X1 LYS 68 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 3gx4X1 LYS 68 HD3 -0.05 0.05 0.01 -0.04 1.68 1.65 3gx4X1 LYS 68 HE2 -0.07 -0.05 0.04 -0.04 2.99 2.87 3gx4X1 LYS 68 HE3 -0.12 -0.04 -0.04 -0.04 2.99 2.76 3gx4X1 ARG 69 H 0.01 -0.05 -0.37 -0.55 8.46 7.49 3gx4X1 ARG 69 HA 0.01 -0.11 0.27 -0.75 4.34 3.75 3gx4X1 ARG 69 HB2 0.05 0.00 -0.20 -0.04 1.90 1.71 3gx4X1 ARG 69 HB3 0.02 0.13 -0.04 -0.04 1.80 1.87 3gx4X1 ARG 69 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 3gx4X1 ARG 69 HG3 0.04 -0.08 0.02 -0.04 1.67 1.60 3gx4X1 ARG 69 HD2 0.02 -0.13 0.02 -0.04 3.22 3.09 3gx4X1 ARG 69 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 3gx4X1 ASP 70 H -0.01 -0.29 -1.40 -0.55 8.40 6.15 3gx4X1 ASP 70 HA -0.01 -0.02 0.21 -0.75 4.63 4.05 3gx4X1 ASP 70 HB2 -0.01 -0.33 0.14 -0.04 2.71 2.47 3gx4X1 ASP 70 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 3gx4X1 ILE 71 H -0.01 -0.00 0.01 -0.55 8.25 7.70 3gx4X1 ILE 71 HA -0.01 -0.06 0.39 -0.75 4.18 3.74 3gx4X1 ILE 71 HB -0.01 0.08 0.07 -0.04 1.89 1.99 3gx4X1 ILE 71 HG12 -0.01 -0.01 0.09 -0.04 1.49 1.52 3gx4X1 ILE 71 HG13 -0.01 -0.09 0.09 -0.04 1.21 1.15 3gx4X1 ILE 71 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.91 3gx4X1 ILE 71 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 3gx4X1 SER 72 H -0.01 -0.19 -0.01 -0.55 8.46 7.70 3gx4X1 SER 72 HA -0.01 -0.11 0.43 -0.75 4.49 4.05 3gx4X1 SER 72 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.92 3gx4X1 SER 72 HB3 -0.01 -0.08 -0.16 -0.04 3.93 3.64 3gx4X1 ALA 73 H -0.00 0.02 0.18 -0.55 8.40 8.05 3gx4X1 ALA 73 HA -0.01 0.20 0.50 -0.75 4.34 4.28 3gx4X1 ALA 73 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 3gx4X1 GLY 74 H 0.01 0.06 -0.02 -0.55 8.43 7.93 3gx4X1 GLY 74 HA2 0.03 -0.00 0.46 -0.51 4.01 3.98 3gx4X1 GLY 74 HA3 0.01 0.11 0.22 -0.51 4.01 3.85 3gx4X1 GLU 75 H 0.04 0.25 -0.07 -0.55 8.60 8.27 3gx4X1 GLU 75 HA 0.15 -0.08 0.48 -0.75 4.29 4.08 3gx4X1 GLU 75 HB2 0.12 -0.01 0.06 -0.04 2.09 2.22 3gx4X1 GLU 75 HB3 0.06 0.15 0.01 -0.04 1.99 2.17 3gx4X1 GLU 75 HG2 0.12 0.09 -1.52 -0.04 2.34 0.98 3gx4X1 GLU 75 HG3 0.14 -0.11 -0.24 -0.04 2.34 2.09 3gx4X1 GLN 76 H 0.10 0.70 -0.07 -0.55 8.47 8.65 3gx4X1 GLN 76 HA 0.32 0.05 0.56 -0.75 4.36 4.53 3gx4X1 GLN 76 HB2 0.11 0.02 0.04 -0.04 2.15 2.27 3gx4X1 GLN 76 HB3 0.09 0.05 0.02 -0.04 2.02 2.13 3gx4X1 GLN 76 HG2 0.08 -0.01 -0.04 -0.04 2.40 2.39 3gx4X1 GLN 76 HG3 0.07 0.00 -0.16 -0.04 2.39 2.26 3gx4X1 GLN 76 HE21 0.12 0.02 -0.01 -0.04 6.97 7.06 3gx4X1 GLN 76 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.63 3gx4X1 ARG 77 H 0.11 0.85 0.07 -0.55 8.46 8.93 3gx4X1 ARG 77 HA 0.09 0.02 0.18 -0.75 4.34 3.87 3gx4X1 ARG 77 HB2 0.10 0.25 0.27 -0.04 1.90 2.48 3gx4X1 ARG 77 HB3 0.22 -0.07 0.08 -0.04 1.80 2.00 3gx4X1 ARG 77 HG2 0.22 -0.01 -0.09 -0.04 1.67 1.75 3gx4X1 ARG 77 HG3 0.10 -0.03 0.04 -0.04 1.67 1.75 3gx4X1 ARG 77 HD2 0.31 0.01 -0.07 -0.04 3.22 3.43 3gx4X1 ARG 77 HD3 0.14 0.01 -0.02 -0.04 3.22 3.31 3gx4X1 GLN 78 H 0.23 0.02 -0.20 -0.55 8.47 7.98 3gx4X1 GLN 78 HA 0.18 0.07 0.45 -0.75 4.36 4.30 3gx4X1 GLN 78 HB2 0.33 -0.06 0.13 -0.04 2.15 2.52 3gx4X1 GLN 78 HB3 0.16 0.06 0.04 -0.04 2.02 2.25 3gx4X1 GLN 78 HG2 0.05 0.03 -0.13 -0.04 2.40 2.31 3gx4X1 GLN 78 HG3 0.14 -0.06 0.14 -0.04 2.39 2.56 3gx4X1 GLN 78 HE21 0.08 0.45 0.11 -0.04 6.97 7.57 3gx4X1 GLN 78 HE22 0.02 0.34 -0.00 -0.04 7.69 8.01 3gx4X1 LYS 79 H 0.08 0.37 -0.18 -0.55 8.42 8.14 3gx4X1 LYS 79 HA -0.13 0.06 0.40 -0.75 4.32 3.88 3gx4X1 LYS 79 HB2 -0.44 -0.03 0.06 -0.04 1.87 1.42 3gx4X1 LYS 79 HB3 -0.14 0.10 0.16 -0.04 1.79 1.87 3gx4X1 LYS 79 HG2 -0.27 0.03 -0.24 -0.04 1.46 0.95 3gx4X1 LYS 79 HG3 -0.32 -0.05 -0.26 -0.04 1.46 0.79 3gx4X1 LYS 79 HD2 -1.34 -0.01 -0.04 -0.04 1.69 0.26 3gx4X1 LYS 79 HD3 -1.59 -0.03 -0.03 -0.04 1.68 -0.01 3gx4X1 LYS 79 HE2 -0.30 0.02 -0.07 -0.04 2.99 2.59 3gx4X1 LYS 79 HE3 -0.35 0.00 -0.06 -0.04 2.99 2.54 3gx4X1 ASP 80 H -0.02 0.60 -0.27 -0.55 8.40 8.16 3gx4X1 ASP 80 HA -0.09 0.00 0.07 -0.75 4.63 3.86 3gx4X1 ASP 80 HB2 -0.01 0.14 -0.00 -0.04 2.71 2.80 3gx4X1 ASP 80 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64 3gx4X1 ARG 81 H -0.10 0.08 -1.51 -0.55 8.46 6.38 3gx4X1 ARG 81 HA -0.18 0.08 0.36 -0.75 4.34 3.86 3gx4X1 ARG 81 HB2 -0.19 0.17 0.21 -0.04 1.90 2.04 3gx4X1 ARG 81 HB3 -0.56 -0.05 -0.04 -0.04 1.80 1.11 3gx4X1 ARG 81 HG2 -0.13 -0.06 -0.12 -0.04 1.67 1.32 3gx4X1 ARG 81 HG3 -0.11 0.02 -0.03 -0.04 1.67 1.51 3gx4X1 ARG 81 HD2 -0.63 -0.00 -0.03 -0.04 3.22 2.51 3gx4X1 ARG 81 HD3 -0.24 -0.02 -0.03 -0.04 3.22 2.89 3gx4X1 LEU 82 H -0.14 0.50 0.12 -0.55 8.37 8.30 3gx4X1 LEU 82 HA -0.15 0.08 0.44 -0.75 4.35 3.97 3gx4X1 LEU 82 HB2 -0.15 0.02 0.12 -0.04 1.64 1.59 3gx4X1 LEU 82 HB3 -0.20 -0.02 -0.11 -0.04 1.64 1.27 3gx4X1 LEU 82 HG -0.08 -0.02 -0.04 -0.04 1.64 1.46 3gx4X1 LEU 82 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.63 3gx4X1 LEU 82 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.58 3gx4X1 GLU 83 H -0.14 0.57 -0.26 -0.55 8.60 8.23 3gx4X1 GLU 83 HA -0.11 0.26 0.48 -0.75 4.29 4.17 3gx4X1 GLU 83 HB2 -0.10 0.09 -0.04 -0.04 2.09 2.00 3gx4X1 GLU 83 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 3gx4X1 GLU 83 HG2 -0.12 0.09 0.01 -0.04 2.34 2.28 3gx4X1 GLU 83 HG3 -0.16 0.11 -0.03 -0.04 2.34 2.21 3gx4X1 GLU 84 H -0.12 0.27 -0.54 -0.55 8.60 7.66 3gx4X1 GLU 84 HA -0.04 -0.00 0.30 -0.75 4.29 3.80 3gx4X1 GLU 84 HB2 -0.12 0.22 0.18 -0.04 2.09 2.33 3gx4X1 GLU 84 HB3 -0.04 -0.08 0.16 -0.04 1.99 1.98 3gx4X1 GLU 84 HG2 -0.03 -0.09 0.08 -0.04 2.34 2.25 3gx4X1 GLU 84 HG3 -0.06 0.17 0.11 -0.04 2.34 2.52 3gx4X1 GLU 85 H -0.14 0.32 -1.06 -0.55 8.60 7.17 3gx4X1 GLU 85 HA -0.02 0.13 0.86 -0.75 4.29 4.51 3gx4X1 GLU 85 HB2 -0.37 0.05 0.20 -0.04 2.09 1.93 3gx4X1 GLU 85 HB3 -1.14 -0.07 0.18 -0.04 1.99 0.92 3gx4X1 GLU 85 HG2 -0.38 0.04 -0.24 -0.04 2.34 1.72 3gx4X1 GLU 85 HG3 -0.28 0.16 -0.02 -0.04 2.34 2.15 3gx4X1 GLY 86 H -0.02 0.40 -0.41 -0.55 8.43 7.85 3gx4X1 GLY 86 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 3gx4X1 GLY 86 HA3 0.05 -0.05 0.20 -0.51 4.01 3.70 3gx4X1 VAL 87 H -0.12 0.31 -0.51 -0.55 8.24 7.37 3gx4X1 VAL 87 HA -0.09 0.06 0.54 -0.75 4.13 3.88 3gx4X1 VAL 87 HB -0.25 0.10 -0.22 -0.04 2.12 1.71 3gx4X1 VAL 87 HG13 -0.66 -0.05 -0.32 -0.04 0.97 -0.10 3gx4X1 VAL 87 HG23 -0.30 0.04 -0.00 -0.04 0.95 0.65 3gx4X1 GLU 88 H -0.03 0.12 0.19 -0.55 8.60 8.33 3gx4X1 GLU 88 HA 0.00 0.17 0.85 -0.75 4.29 4.56 3gx4X1 GLU 88 HB2 0.12 0.09 -0.01 -0.04 2.09 2.24 3gx4X1 GLU 88 HB3 0.24 -0.06 0.16 -0.04 1.99 2.28 3gx4X1 GLU 88 HG2 0.16 0.03 -0.30 -0.04 2.34 2.19 3gx4X1 GLU 88 HG3 0.08 0.01 -0.01 -0.04 2.34 2.38 3gx4X1 ILE 89 H -0.01 0.22 0.19 -0.55 8.25 8.10 3gx4X1 ILE 89 HA -0.09 0.30 1.05 -0.75 4.18 4.69 3gx4X1 ILE 89 HB -0.18 -0.05 0.05 -0.04 1.89 1.68 3gx4X1 ILE 89 HG12 -0.20 -0.01 -0.23 -0.04 1.49 1.01 3gx4X1 ILE 89 HG13 -0.19 0.03 -1.03 -0.04 1.21 -0.02 3gx4X1 ILE 89 HG23 -0.29 -0.05 -0.07 -0.04 0.93 0.48 3gx4X1 ILE 89 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 3gx4X1 TYR 90 H -0.71 0.54 0.29 -0.55 8.29 7.85 3gx4X1 TYR 90 HA 0.02 0.18 0.81 -0.75 4.56 4.82 3gx4X1 TYR 90 HB2 0.04 -0.13 0.23 -0.04 3.06 3.16 3gx4X1 TYR 90 HB3 0.02 0.02 -0.00 -0.04 2.98 2.98 3gx4X1 TYR 90 HD2 0.04 0.04 -0.10 -0.04 7.15 7.09 3gx4X1 TYR 90 HE2 0.05 -0.05 -0.14 -0.04 6.85 6.67 3gx4X1 GLN 91 H 0.40 0.14 0.19 -0.55 8.47 8.66 3gx4X1 GLN 91 HA 0.11 0.38 0.76 -0.75 4.36 4.85 3gx4X1 GLN 91 HB2 0.14 -0.08 -0.12 -0.04 2.15 2.04 3gx4X1 GLN 91 HB3 0.11 0.06 -0.05 -0.04 2.02 2.10 3gx4X1 GLN 91 HG2 0.22 -0.03 -0.09 -0.04 2.40 2.46 3gx4X1 GLN 91 HG3 0.30 0.10 -0.36 -0.04 2.39 2.38 3gx4X1 GLN 91 HE21 0.07 0.03 0.01 -0.04 6.97 7.05 3gx4X1 GLN 91 HE22 0.09 0.00 -0.06 -0.04 7.69 7.68 3gx4X1 THR 92 H 0.04 0.41 -0.15 -0.55 8.28 8.05 3gx4X1 THR 92 HA 0.11 0.05 0.75 -0.75 4.39 4.54 3gx4X1 THR 92 HB 0.02 0.42 -0.20 -0.04 4.32 4.51 3gx4X1 THR 92 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 3gx4X1 SER 93 H 0.06 0.11 0.04 -0.55 8.46 8.12 3gx4X1 SER 93 HA 0.03 -0.00 0.45 -0.75 4.49 4.20 3gx4X1 SER 93 HB2 0.02 0.00 0.03 -0.04 3.95 3.97 3gx4X1 SER 93 HB3 0.03 0.02 0.12 -0.04 3.93 4.07 3gx4X1 LEU 94 H 0.01 0.03 0.03 -0.55 8.37 7.89 3gx4X1 LEU 94 HA -0.01 -0.07 0.39 -0.75 4.35 3.91 3gx4X1 LEU 94 HB2 0.01 0.78 0.70 -0.04 1.64 3.09 3gx4X1 LEU 94 HB3 -0.01 -0.13 0.17 -0.04 1.64 1.63 3gx4X1 LEU 94 HG 0.00 -0.10 -0.33 -0.04 1.64 1.17 3gx4X1 LEU 94 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 3gx4X1 LEU 94 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3gx4X1 GLY 95 H -0.04 0.04 0.05 -0.55 8.43 7.93 3gx4X1 GLY 95 HA2 -0.13 0.01 0.34 -0.51 4.01 3.73 3gx4X1 GLY 95 HA3 -0.12 -0.04 0.17 -0.51 4.01 3.50 3gx4X1 GLU 96 H -0.07 0.08 0.02 -0.55 8.60 8.09 3gx4X1 GLU 96 HA -0.07 -0.06 0.35 -0.75 4.29 3.76 3gx4X1 GLU 96 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3gx4X1 GLU 96 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 3gx4X1 GLU 96 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.33 3gx4X1 GLU 96 HG3 -0.00 0.03 0.07 -0.04 2.34 2.39 3gx4X1 TYR 97 H -0.16 -0.05 0.01 -0.55 8.29 7.54 3gx4X1 TYR 97 HA -0.09 0.20 0.71 -0.75 4.56 4.62 3gx4X1 TYR 97 HB2 -0.03 -0.12 0.13 -0.04 3.06 2.99 3gx4X1 TYR 97 HB3 -0.07 0.03 -0.07 -0.04 2.98 2.83 3gx4X1 TYR 97 HD2 -0.03 0.12 0.05 -0.04 7.15 7.24 3gx4X1 TYR 97 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79 3gx4X1 LYS 98 H -0.20 0.48 0.35 -0.55 8.42 8.49 3gx4X1 LYS 98 HA -0.13 0.03 0.76 -0.75 4.32 4.23 3gx4X1 LYS 98 HB2 -0.13 -0.01 -0.27 -0.04 1.87 1.42 3gx4X1 LYS 98 HB3 -0.41 0.11 -0.27 -0.04 1.79 1.17 3gx4X1 LYS 98 HG2 -0.94 -0.10 -0.52 -0.04 1.46 -0.14 3gx4X1 LYS 98 HG3 -0.17 -0.04 0.09 -0.04 1.46 1.29 3gx4X1 LYS 98 HD2 -0.04 -0.00 -0.16 -0.04 1.69 1.45 3gx4X1 LYS 98 HD3 0.08 -0.05 -0.17 -0.04 1.68 1.50 3gx4X1 LYS 98 HE2 0.14 0.01 -0.04 -0.04 2.99 3.06 3gx4X1 LYS 98 HE3 0.04 0.07 -0.06 -0.04 2.99 2.99 3gx4X1 LEU 99 H -0.10 0.51 0.28 -0.55 8.37 8.51 3gx4X1 LEU 99 HA -0.02 0.13 0.97 -0.75 4.35 4.68 3gx4X1 LEU 99 HB2 0.02 -0.08 0.18 -0.04 1.64 1.72 3gx4X1 LEU 99 HB3 -0.14 0.08 -0.15 -0.04 1.64 1.39 3gx4X1 LEU 99 HG -0.07 0.03 -0.11 -0.04 1.64 1.45 3gx4X1 LEU 99 HD13 0.09 -0.02 -0.54 -0.04 0.93 0.42 3gx4X1 LEU 99 HD23 -0.17 -0.00 -0.19 -0.04 0.89 0.48 3gx4X1 ASN 100 H 0.35 0.24 0.16 -0.55 8.53 8.74 3gx4X1 ASN 100 HA 0.18 0.13 0.72 -0.75 4.76 5.04 3gx4X1 ASN 100 HB2 0.20 0.06 0.12 -0.04 2.88 3.22 3gx4X1 ASN 100 HB3 0.18 0.02 0.24 -0.04 2.79 3.20 3gx4X1 ASN 100 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 3gx4X1 ASN 100 HD22 0.09 0.04 0.02 -0.04 7.74 7.85 3gx4X1 LEU 101 H 0.09 0.18 0.18 -0.55 8.37 8.28 3gx4X1 LEU 101 HA 0.13 0.11 -0.13 -0.75 4.35 3.71 3gx4X1 LEU 101 HB2 0.07 0.07 -0.00 -0.04 1.64 1.74 3gx4X1 LEU 101 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 3gx4X1 LEU 101 HG 0.04 0.00 -0.15 -0.04 1.64 1.49 3gx4X1 LEU 101 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3gx4X1 LEU 101 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 3gx4X1 PRO 102 HA 0.01 0.09 0.32 -0.51 4.44 4.35 3gx4X1 PRO 102 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 3gx4X1 PRO 102 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3gx4X1 PRO 102 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 3gx4X1 PRO 102 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 3gx4X1 PRO 102 HD2 0.06 0.02 0.03 -0.04 3.68 3.75 3gx4X1 PRO 102 HD3 0.05 0.06 0.26 -0.04 3.65 3.98 3gx4X1 GLU 103 H -0.01 -0.00 -0.55 -0.55 8.60 7.49 3gx4X1 GLU 103 HA -0.12 0.07 0.36 -0.75 4.29 3.84 3gx4X1 GLU 103 HB2 -0.15 -0.13 0.06 -0.04 2.09 1.84 3gx4X1 GLU 103 HB3 -0.42 0.06 0.11 -0.04 1.99 1.70 3gx4X1 GLU 103 HG2 -0.64 0.10 -0.11 -0.04 2.34 1.64 3gx4X1 GLU 103 HG3 -0.23 -0.03 0.04 -0.04 2.34 2.07 3gx4X1 TYR 104 H 0.06 0.35 0.01 -0.55 8.29 8.16 3gx4X1 TYR 104 HA 0.03 0.20 0.78 -0.75 4.56 4.81 3gx4X1 TYR 104 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 3gx4X1 TYR 104 HB3 -0.00 -0.09 0.04 -0.04 2.98 2.89 3gx4X1 TYR 104 HD2 0.01 0.23 0.15 -0.04 7.15 7.49 3gx4X1 TYR 104 HE2 0.03 0.00 0.11 -0.04 6.85 6.95 3gx4X1 MET 105 H 0.08 0.58 -0.05 -0.55 8.47 8.53 3gx4X1 MET 105 HA 0.10 0.09 0.34 -0.75 4.52 4.30 3gx4X1 MET 105 HB2 0.05 -0.10 -0.02 -0.04 2.15 2.03 3gx4X1 MET 105 HB3 0.03 0.01 0.02 -0.04 2.03 2.05 3gx4X1 MET 105 HG2 -0.03 -0.08 -0.29 -0.04 2.63 2.19 3gx4X1 MET 105 HG3 0.04 0.28 -0.20 -0.04 2.56 2.65 3gx4X1 MET 105 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.95 3gx4X1 TRP 106 H 0.22 0.67 0.37 -0.55 7.97 8.68 3gx4X1 TRP 106 HA -0.02 0.13 0.76 -0.75 4.62 4.73 3gx4X1 TRP 106 HB2 -0.05 0.04 0.04 -0.04 3.23 3.21 3gx4X1 TRP 106 HB3 -0.08 -0.05 0.10 -0.04 3.23 3.16 3gx4X1 TRP 106 HD1 -0.02 0.01 -0.05 -0.04 7.22 7.12 3gx4X1 TRP 106 HE1 -0.02 -0.03 -0.16 -0.04 10.20 9.95 3gx4X1 TRP 106 HE3 -0.18 -0.05 -0.10 -0.04 7.59 7.22 3gx4X1 TRP 106 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 3gx4X1 TRP 106 HZ3 -0.44 -0.03 -0.11 -0.04 7.13 6.51 3gx4X1 TRP 106 HH2 -0.16 -0.02 -0.06 -0.04 7.19 6.91 3gx4X1 LYS 107 H -0.01 0.25 0.07 -0.55 8.42 8.16 3gx4X1 LYS 107 HA -0.43 0.19 0.82 -0.75 4.32 4.15 3gx4X1 LYS 107 HB2 -0.08 0.02 0.17 -0.04 1.87 1.94 3gx4X1 LYS 107 HB3 -0.13 -0.06 0.01 -0.04 1.79 1.56 3gx4X1 LYS 107 HG2 -0.11 -0.05 -0.14 -0.04 1.46 1.12 3gx4X1 LYS 107 HG3 -0.07 0.06 -0.42 -0.04 1.46 0.99 3gx4X1 LYS 107 HD2 -0.03 0.07 0.01 -0.04 1.69 1.69 3gx4X1 LYS 107 HD3 -0.05 -0.07 -0.02 -0.04 1.68 1.50 3gx4X1 LYS 107 HE2 -0.03 -0.07 -0.09 -0.04 2.99 2.75 3gx4X1 LYS 107 HE3 -0.01 0.16 -0.04 -0.04 2.99 3.06 3gx4X1 PRO 108 HA -0.06 0.15 -0.02 -0.51 4.44 4.00 3gx4X1 PRO 108 HB2 -0.02 0.01 0.02 -0.04 2.28 2.26 3gx4X1 PRO 108 HB3 -0.81 0.07 -0.07 -0.04 2.02 1.17 3gx4X1 PRO 108 HG2 -0.33 -0.01 0.04 -0.04 2.03 1.69 3gx4X1 PRO 108 HG3 -1.13 0.04 0.01 -0.04 2.03 0.91 3gx4X1 PRO 108 HD2 -0.50 0.02 0.07 -0.04 3.68 3.23 3gx4X1 PRO 108 HD3 -1.28 0.37 0.16 -0.04 3.65 2.86