============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 2 0.900 28.238 -21.150 -24.097 -99.200 -91.000 HIS 3 0.900 20.873 -28.290 -27.031 -99.200 -91.000 HIS 8 0.900 28.031 -30.858 -18.814 -99.200 -91.000 TYR 10 0.840 29.118 -33.440 -12.736 -99.200 -91.000 TYR 11 0.840 22.050 -25.380 -15.544 -99.200 -91.000 PHE 12 1.000 21.645 -32.127 -10.796 -99.200 -91.000 PHE 14 1.000 19.442 -28.692 -7.457 -99.200 -91.000 TYR 22 0.840 22.621 -33.175 -6.198 -99.200 -91.000 PHE 31 1.000 31.662 -30.926 -10.066 -99.200 -91.000 HIS 42 0.900 23.320 -17.607 -17.602 -99.200 -91.000 TRP 47 1.040 33.265 -25.950 -4.936 -99.200 -91.000 TRP6 47 1.020 35.231 -26.282 -3.712 -99.200 -91.000 PHE 54 1.000 26.851 -27.578 1.703 -99.200 -91.000 HIS 56 0.900 26.938 -21.658 -2.740 -99.200 -91.000 TYR 77 0.840 38.011 -23.304 -16.883 -99.200 -91.000 HIS 78 0.900 37.295 -23.304 -26.210 -99.200 -91.000 TYR 87 0.840 35.473 -26.411 -9.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gxxA1 SER 2 HA 0.05 0.04 0.19 -0.75 4.49 4.02 3gxxA1 SER 2 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.87 3gxxA1 SER 2 HB3 -0.05 0.02 0.06 -0.04 3.93 3.91 3gxxA1 HIS 3 H 0.14 0.22 0.06 -0.55 8.41 8.28 3gxxA1 HIS 3 HA 0.05 0.05 0.61 -0.75 4.63 4.58 3gxxA1 HIS 3 HB2 0.04 0.01 0.16 -0.04 3.26 3.43 3gxxA1 HIS 3 HB3 0.04 0.06 0.12 -0.04 3.20 3.37 3gxxA1 HIS 3 HD2 0.05 0.03 -0.01 -0.04 6.97 7.00 3gxxA1 HIS 3 HE1 0.06 0.10 -0.03 -0.04 7.75 7.83 3gxxA1 HIS 5 HA -0.07 -0.05 0.30 -0.75 4.63 4.06 3gxxA1 HIS 5 HB2 -0.03 -0.00 0.09 -0.04 3.26 3.28 3gxxA1 HIS 5 HB3 -0.03 0.03 0.08 -0.04 3.20 3.24 3gxxA1 HIS 5 HD2 -0.04 0.02 -0.29 -0.04 6.97 6.62 3gxxA1 HIS 5 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 3gxxA1 ARG 6 H 0.06 0.67 -0.60 -0.55 8.46 8.04 3gxxA1 ARG 6 HA 0.01 0.03 0.40 -0.75 4.34 4.02 3gxxA1 ARG 6 HB2 0.05 0.05 0.10 -0.04 1.90 2.06 3gxxA1 ARG 6 HB3 -0.07 0.08 0.15 -0.04 1.80 1.92 3gxxA1 ARG 6 HG2 0.04 -0.11 0.01 -0.04 1.67 1.56 3gxxA1 ARG 6 HG3 0.08 -0.05 -0.06 -0.04 1.67 1.61 3gxxA1 ARG 6 HD2 0.06 0.07 0.02 -0.04 3.22 3.33 3gxxA1 ARG 6 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 3gxxA1 VAL 7 H -0.20 0.50 0.16 -0.55 8.24 8.16 3gxxA1 VAL 7 HA -0.09 -0.04 0.48 -0.75 4.13 3.72 3gxxA1 VAL 7 HB -0.18 0.05 0.07 -0.04 2.12 2.02 3gxxA1 VAL 7 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 3gxxA1 VAL 7 HG23 -0.31 0.01 0.03 -0.04 0.95 0.64 3gxxA1 ILE 8 H -0.25 0.15 -0.16 -0.55 8.25 7.44 3gxxA1 ILE 8 HA -1.09 0.07 0.09 -0.75 4.18 2.50 3gxxA1 ILE 8 HB -0.36 0.02 0.00 -0.04 1.89 1.52 3gxxA1 ILE 8 HG12 -0.16 -0.01 -0.00 -0.04 1.49 1.28 3gxxA1 ILE 8 HG13 -0.24 0.06 0.09 -0.04 1.21 1.08 3gxxA1 ILE 8 HG23 -0.30 -0.01 -0.07 -0.04 0.93 0.51 3gxxA1 ILE 8 HD13 -0.17 0.00 -0.11 -0.04 0.88 0.56 3gxxA1 ASN 9 H -0.26 0.39 -0.19 -0.55 8.53 7.92 3gxxA1 ASN 9 HA -0.17 0.17 0.76 -0.75 4.76 4.77 3gxxA1 ASN 9 HB2 -0.33 0.07 0.01 -0.04 2.88 2.60 3gxxA1 ASN 9 HB3 -0.21 -0.06 0.12 -0.04 2.79 2.60 3gxxA1 ASN 9 HD21 -0.52 -0.07 0.00 -0.04 7.03 6.40 3gxxA1 ASN 9 HD22 -1.32 0.01 -0.02 -0.04 7.74 6.37 3gxxA1 HIS 10 H -0.01 0.29 -0.48 -0.55 8.41 7.66 3gxxA1 HIS 10 HA -0.04 0.04 0.53 -0.75 4.63 4.41 3gxxA1 HIS 10 HB2 -0.02 0.24 0.28 -0.04 3.26 3.73 3gxxA1 HIS 10 HB3 0.08 -0.14 0.11 -0.04 3.20 3.22 3gxxA1 HIS 10 HD2 0.01 0.04 0.06 -0.04 6.97 7.03 3gxxA1 HIS 10 HE1 0.19 0.03 -0.02 -0.04 7.75 7.91 3gxxA1 PRO 11 HA -0.19 0.15 0.44 -0.51 4.44 4.33 3gxxA1 PRO 11 HB2 -0.09 -0.03 0.02 -0.04 2.28 2.13 3gxxA1 PRO 11 HB3 -0.16 0.03 0.11 -0.04 2.02 1.96 3gxxA1 PRO 11 HG2 -0.19 -0.02 0.10 -0.04 2.03 1.89 3gxxA1 PRO 11 HG3 -0.17 0.08 0.13 -0.04 2.03 2.03 3gxxA1 PRO 11 HD2 -1.00 -0.02 0.23 -0.04 3.68 2.85 3gxxA1 PRO 11 HD3 -0.38 0.19 0.28 -0.04 3.65 3.70 3gxxA1 TYR 12 H 0.67 -0.01 -0.32 -0.55 8.29 8.08 3gxxA1 TYR 12 HA 0.10 0.22 0.74 -0.75 4.56 4.86 3gxxA1 TYR 12 HB2 0.24 -0.08 0.04 -0.04 3.06 3.22 3gxxA1 TYR 12 HB3 0.10 -0.11 0.04 -0.04 2.98 2.97 3gxxA1 TYR 12 HD2 -0.08 -0.02 0.03 -0.04 7.15 7.04 3gxxA1 TYR 12 HE2 -0.39 0.02 0.03 -0.04 6.85 6.48 3gxxA1 TYR 13 H 0.24 0.34 -0.29 -0.55 8.29 8.03 3gxxA1 TYR 13 HA 0.06 0.17 0.90 -0.75 4.56 4.95 3gxxA1 TYR 13 HB2 0.02 -0.13 0.09 -0.04 3.06 3.00 3gxxA1 TYR 13 HB3 -0.04 0.19 0.11 -0.04 2.98 3.20 3gxxA1 TYR 13 HD2 -0.06 -0.01 -0.24 -0.04 7.15 6.80 3gxxA1 TYR 13 HE2 -0.01 -0.05 -0.20 -0.04 6.85 6.55 3gxxA1 PHE 14 H -0.29 0.77 0.46 -0.55 8.34 8.73 3gxxA1 PHE 14 HA -0.40 0.25 0.92 -0.75 4.62 4.64 3gxxA1 PHE 14 HB2 -0.68 -0.01 0.14 -0.04 3.15 2.56 3gxxA1 PHE 14 HB3 -1.69 -0.09 -0.08 -0.04 3.06 1.16 3gxxA1 PHE 14 HD2 -0.54 0.03 -0.09 -0.04 7.28 6.64 3gxxA1 PHE 14 HE2 -0.27 -0.02 0.01 -0.04 7.38 7.06 3gxxA1 PHE 14 HZ -0.19 -0.04 -0.00 -0.04 7.32 7.05 3gxxA1 PRO 15 HA -0.08 0.07 0.43 -0.51 4.44 4.35 3gxxA1 PRO 15 HB2 0.03 -0.03 0.22 -0.04 2.28 2.46 3gxxA1 PRO 15 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 3gxxA1 PRO 15 HG2 -0.08 -0.02 0.07 -0.04 2.03 1.96 3gxxA1 PRO 15 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3gxxA1 PRO 15 HD2 -0.30 0.09 0.18 -0.04 3.68 3.61 3gxxA1 PRO 15 HD3 -0.10 0.30 0.14 -0.04 3.65 3.96 3gxxA1 PHE 16 H -0.15 0.73 0.07 -0.55 8.34 8.44 3gxxA1 PHE 16 HA -0.02 0.13 0.81 -0.75 4.62 4.79 3gxxA1 PHE 16 HB2 -0.09 0.05 0.03 -0.04 3.15 3.11 3gxxA1 PHE 16 HB3 -0.05 0.06 -0.11 -0.04 3.06 2.91 3gxxA1 PHE 16 HD2 -0.13 0.02 -0.11 -0.04 7.28 7.02 3gxxA1 PHE 16 HE2 -0.63 0.03 -0.09 -0.04 7.38 6.66 3gxxA1 PHE 16 HZ -0.36 0.03 -0.07 -0.04 7.32 6.88 3gxxA1 ASN 17 H 0.12 0.07 0.12 -0.55 8.53 8.30 3gxxA1 ASN 17 HA 0.06 0.43 0.79 -0.75 4.76 5.29 3gxxA1 ASN 17 HB2 0.02 -0.05 0.20 -0.04 2.88 3.01 3gxxA1 ASN 17 HB3 0.04 0.10 0.09 -0.04 2.79 2.97 3gxxA1 ASN 17 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 3gxxA1 ASN 17 HD22 0.01 0.08 0.04 -0.04 7.74 7.84 3gxxA1 GLY 18 H -0.01 0.14 0.14 -0.55 8.43 8.16 3gxxA1 GLY 18 HA2 0.10 0.17 0.29 -0.51 4.01 4.06 3gxxA1 GLY 18 HA3 -0.08 0.08 0.29 -0.51 4.01 3.79 3gxxA1 LYS 19 H -0.06 0.08 -0.02 -0.55 8.42 7.87 3gxxA1 LYS 19 HA -0.11 0.12 0.47 -0.75 4.32 4.05 3gxxA1 LYS 19 HB2 -0.07 0.05 0.09 -0.04 1.87 1.89 3gxxA1 LYS 19 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.70 3gxxA1 LYS 19 HG2 -0.10 0.00 -0.23 -0.04 1.46 1.10 3gxxA1 LYS 19 HG3 -0.07 0.04 -0.01 -0.04 1.46 1.39 3gxxA1 LYS 19 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.60 3gxxA1 LYS 19 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3gxxA1 LYS 19 HE2 -0.08 -0.04 -0.15 -0.04 2.99 2.69 3gxxA1 LYS 19 HE3 -0.05 0.05 -0.06 -0.04 2.99 2.89 3gxxA1 GLN 20 H -0.12 0.03 -0.32 -0.55 8.47 7.52 3gxxA1 GLN 20 HA -0.29 0.08 0.31 -0.75 4.36 3.71 3gxxA1 GLN 20 HB2 -0.22 -0.02 0.07 -0.04 2.15 1.93 3gxxA1 GLN 20 HB3 -0.64 0.08 -0.01 -0.04 2.02 1.42 3gxxA1 GLN 20 HG2 -0.10 0.07 0.01 -0.04 2.40 2.33 3gxxA1 GLN 20 HG3 -0.08 -0.09 0.00 -0.04 2.39 2.18 3gxxA1 GLN 20 HE21 0.08 0.07 0.03 -0.04 6.97 7.10 3gxxA1 GLN 20 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 3gxxA1 ALA 21 H -0.20 0.47 -0.27 -0.55 8.40 7.85 3gxxA1 ALA 21 HA -0.33 0.04 0.41 -0.75 4.34 3.70 3gxxA1 ALA 21 HB3 0.09 0.04 0.01 -0.04 1.41 1.50 3gxxA1 GLU 22 H -0.22 0.52 -0.19 -0.55 8.60 8.16 3gxxA1 GLU 22 HA -0.84 0.01 0.36 -0.75 4.29 3.07 3gxxA1 GLU 22 HB2 -0.35 0.15 0.13 -0.04 2.09 1.97 3gxxA1 GLU 22 HB3 -0.92 -0.03 -0.09 -0.04 1.99 0.90 3gxxA1 GLU 22 HG2 -0.86 -0.05 -0.07 -0.04 2.34 1.31 3gxxA1 GLU 22 HG3 -0.13 0.18 -0.00 -0.04 2.34 2.34 3gxxA1 ASP 23 H -0.28 0.50 -0.12 -0.55 8.40 7.95 3gxxA1 ASP 23 HA -0.15 0.00 0.42 -0.75 4.63 4.14 3gxxA1 ASP 23 HB2 -0.23 0.03 0.16 -0.04 2.71 2.62 3gxxA1 ASP 23 HB3 -0.13 -0.02 -0.01 -0.04 2.70 2.50 3gxxA1 TYR 24 H -0.26 0.68 -0.09 -0.55 8.29 8.07 3gxxA1 TYR 24 HA -0.14 0.00 0.48 -0.75 4.56 4.15 3gxxA1 TYR 24 HB2 -0.24 -0.07 0.06 -0.04 3.06 2.77 3gxxA1 TYR 24 HB3 -0.41 0.10 0.12 -0.04 2.98 2.75 3gxxA1 TYR 24 HD2 -0.08 0.02 -0.09 -0.04 7.15 6.96 3gxxA1 TYR 24 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.59 3gxxA1 LEU 25 H -0.10 0.51 -0.29 -0.55 8.37 7.96 3gxxA1 LEU 25 HA -0.26 0.01 0.32 -0.75 4.35 3.66 3gxxA1 LEU 25 HB2 0.03 0.05 -0.00 -0.04 1.64 1.68 3gxxA1 LEU 25 HB3 0.20 -0.06 -0.06 -0.04 1.64 1.68 3gxxA1 LEU 25 HG 0.19 0.12 -0.11 -0.04 1.64 1.81 3gxxA1 LEU 25 HD13 0.19 -0.03 -0.29 -0.04 0.93 0.76 3gxxA1 LEU 25 HD23 0.12 -0.01 -0.27 -0.04 0.89 0.69 3gxxA1 ARG 26 H -0.08 0.38 -0.43 -0.55 8.46 7.78 3gxxA1 ARG 26 HA 0.12 -0.04 0.37 -0.75 4.34 4.03 3gxxA1 ARG 26 HB2 -0.04 0.29 0.16 -0.04 1.90 2.27 3gxxA1 ARG 26 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.68 3gxxA1 ARG 26 HG2 0.12 -0.09 0.05 -0.04 1.67 1.71 3gxxA1 ARG 26 HG3 0.12 0.07 0.00 -0.04 1.67 1.83 3gxxA1 ARG 26 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 3gxxA1 ARG 26 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.15 3gxxA1 SER 27 H -0.13 0.27 -0.22 -0.55 8.46 7.84 3gxxA1 SER 27 HA -0.04 0.11 0.70 -0.75 4.49 4.50 3gxxA1 SER 27 HB2 -0.06 -0.05 0.15 -0.04 3.95 3.94 3gxxA1 SER 27 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.83 3gxxA1 LYS 28 H -0.12 0.35 -0.48 -0.55 8.42 7.61 3gxxA1 LYS 28 HA -0.08 0.11 0.84 -0.75 4.32 4.43 3gxxA1 LYS 28 HB2 -0.07 0.11 0.06 -0.04 1.87 1.93 3gxxA1 LYS 28 HB3 -0.06 -0.17 0.19 -0.04 1.79 1.71 3gxxA1 LYS 28 HG2 -0.53 0.12 -0.05 -0.04 1.46 0.96 3gxxA1 LYS 28 HG3 -0.51 -0.04 -0.07 -0.04 1.46 0.79 3gxxA1 LYS 28 HD2 -0.18 0.05 -0.06 -0.04 1.69 1.46 3gxxA1 LYS 28 HD3 -0.46 -0.01 -0.08 -0.04 1.68 1.09 3gxxA1 LYS 28 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3gxxA1 LYS 28 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.90 3gxxA1 GLU 29 H 0.01 0.06 0.14 -0.55 8.60 8.27 3gxxA1 GLU 29 HA 0.02 0.19 0.71 -0.75 4.29 4.45 3gxxA1 GLU 29 HB2 0.04 -0.02 0.08 -0.04 2.09 2.14 3gxxA1 GLU 29 HB3 0.04 0.05 0.08 -0.04 1.99 2.13 3gxxA1 GLU 29 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 3gxxA1 GLU 29 HG3 0.00 0.02 -0.22 -0.04 2.34 2.11 3gxxA1 ARG 30 H 0.03 0.09 0.12 -0.55 8.46 8.14 3gxxA1 ARG 30 HA 0.07 0.06 0.37 -0.75 4.34 4.09 3gxxA1 ARG 30 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 3gxxA1 ARG 30 HB3 0.06 0.12 -0.02 -0.04 1.80 1.91 3gxxA1 ARG 30 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.54 3gxxA1 ARG 30 HG3 0.01 -0.06 0.07 -0.04 1.67 1.64 3gxxA1 ARG 30 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 3gxxA1 ARG 30 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 3gxxA1 GLY 31 H 0.22 0.65 0.39 -0.55 8.43 9.14 3gxxA1 GLY 31 HA2 0.33 -0.03 0.39 -0.51 4.01 4.19 3gxxA1 GLY 31 HA3 0.17 0.11 0.69 -0.51 4.01 4.47 3gxxA1 ASP 32 H 0.19 0.45 -0.30 -0.55 8.40 8.20 3gxxA1 ASP 32 HA 0.30 0.09 0.69 -0.75 4.63 4.96 3gxxA1 ASP 32 HB2 0.12 0.09 0.12 -0.04 2.71 2.99 3gxxA1 ASP 32 HB3 0.11 -0.01 0.12 -0.04 2.70 2.88 3gxxA1 PHE 33 H 0.02 0.31 0.28 -0.55 8.34 8.39 3gxxA1 PHE 33 HA 0.27 0.17 0.90 -0.75 4.62 5.21 3gxxA1 PHE 33 HB2 0.16 0.04 0.02 -0.04 3.15 3.33 3gxxA1 PHE 33 HB3 0.28 0.07 -0.33 -0.04 3.06 3.04 3gxxA1 PHE 33 HD2 0.01 0.14 -0.17 -0.04 7.28 7.21 3gxxA1 PHE 33 HE2 -0.30 -0.03 -0.16 -0.04 7.38 6.85 3gxxA1 PHE 33 HZ -0.66 -0.02 -0.06 -0.04 7.32 6.54 3gxxA1 VAL 34 H 0.32 0.53 0.40 -0.55 8.24 8.94 3gxxA1 VAL 34 HA 0.25 0.19 0.71 -0.75 4.13 4.52 3gxxA1 VAL 34 HB 0.10 0.19 0.09 -0.04 2.12 2.45 3gxxA1 VAL 34 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 3gxxA1 VAL 34 HG23 0.17 -0.04 -0.05 -0.04 0.95 0.98 3gxxA1 ILE 35 H 0.21 0.49 0.26 -0.55 8.25 8.66 3gxxA1 ILE 35 HA 0.05 0.21 0.96 -0.75 4.18 4.64 3gxxA1 ILE 35 HB 0.14 0.00 0.02 -0.04 1.89 2.01 3gxxA1 ILE 35 HG12 0.16 0.03 -0.08 -0.04 1.49 1.56 3gxxA1 ILE 35 HG13 0.00 -0.08 -0.07 -0.04 1.21 1.02 3gxxA1 ILE 35 HG23 0.13 -0.00 -0.03 -0.04 0.93 0.98 3gxxA1 ILE 35 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.65 3gxxA1 ARG 36 H -0.03 0.59 0.39 -0.55 8.46 8.86 3gxxA1 ARG 36 HA -0.52 0.44 1.03 -0.75 4.34 4.53 3gxxA1 ARG 36 HB2 0.04 0.25 0.25 -0.04 1.90 2.41 3gxxA1 ARG 36 HB3 0.05 -0.06 -0.14 -0.04 1.80 1.61 3gxxA1 ARG 36 HG2 0.10 -0.07 -0.19 -0.04 1.67 1.47 3gxxA1 ARG 36 HG3 0.05 -0.00 -0.12 -0.04 1.67 1.55 3gxxA1 ARG 36 HD2 0.07 0.45 -0.19 -0.04 3.22 3.51 3gxxA1 ARG 36 HD3 0.11 0.03 -0.48 -0.04 3.22 2.85 3gxxA1 GLN 37 H -0.04 0.41 0.31 -0.55 8.47 8.60 3gxxA1 GLN 37 HA 0.12 0.37 0.96 -0.75 4.36 5.06 3gxxA1 GLN 37 HB2 0.15 -0.05 0.05 -0.04 2.15 2.27 3gxxA1 GLN 37 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 3gxxA1 GLN 37 HG2 0.06 0.11 -0.26 -0.04 2.40 2.27 3gxxA1 GLN 37 HG3 0.08 -0.11 -0.46 -0.04 2.39 1.85 3gxxA1 GLN 37 HE21 0.06 0.02 -0.12 -0.04 6.97 6.89 3gxxA1 GLN 37 HE22 0.07 -0.12 -0.22 -0.04 7.69 7.38 3gxxA1 SER 38 H 0.11 0.40 0.16 -0.55 8.46 8.59 3gxxA1 SER 38 HA 0.05 0.01 0.78 -0.75 4.49 4.57 3gxxA1 SER 38 HB2 0.05 0.04 -0.51 -0.04 3.95 3.49 3gxxA1 SER 38 HB3 0.06 0.04 -0.08 -0.04 3.93 3.91 3gxxA1 SER 39 H 0.04 0.11 0.09 -0.55 8.46 8.15 3gxxA1 SER 39 HA 0.06 0.21 0.80 -0.75 4.49 4.81 3gxxA1 SER 39 HB2 0.03 -0.01 0.18 -0.04 3.95 4.10 3gxxA1 SER 39 HB3 0.03 0.05 0.18 -0.04 3.93 4.15 3gxxA1 ARG 40 H 0.05 0.19 -0.33 -0.55 8.46 7.82 3gxxA1 ARG 40 HA 0.03 0.23 1.20 -0.75 4.34 5.05 3gxxA1 ARG 40 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 3gxxA1 ARG 40 HB3 0.02 0.18 0.10 -0.04 1.80 2.06 3gxxA1 ARG 40 HG2 0.01 -0.19 -0.33 -0.04 1.67 1.12 3gxxA1 ARG 40 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 3gxxA1 ARG 40 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3gxxA1 ARG 40 HD3 0.02 0.17 0.17 -0.04 3.22 3.54 3gxxA1 GLY 41 H 0.04 0.07 -0.05 -0.55 8.43 7.94 3gxxA1 GLY 41 HA2 0.05 0.14 0.30 -0.51 4.01 3.99 3gxxA1 GLY 41 HA3 0.06 -0.01 0.14 -0.51 4.01 3.69 3gxxA1 ASP 42 H 0.03 0.15 0.08 -0.55 8.40 8.12 3gxxA1 ASP 42 HA 0.04 0.01 0.30 -0.75 4.63 4.23 3gxxA1 ASP 42 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 3gxxA1 ASP 42 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 3gxxA1 ASP 43 H 0.05 0.14 0.10 -0.55 8.40 8.14 3gxxA1 ASP 43 HA 0.08 0.19 1.00 -0.75 4.63 5.15 3gxxA1 ASP 43 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 3gxxA1 ASP 43 HB3 -0.00 0.30 0.14 -0.04 2.70 3.10 3gxxA1 HIS 44 H 0.06 0.17 0.25 -0.55 8.41 8.35 3gxxA1 HIS 44 HA 0.06 0.39 0.80 -0.75 4.63 5.13 3gxxA1 HIS 44 HB2 0.06 0.00 0.17 -0.04 3.26 3.45 3gxxA1 HIS 44 HB3 0.05 -0.01 0.07 -0.04 3.20 3.26 3gxxA1 HIS 44 HD2 0.09 -0.01 -0.11 -0.04 6.97 6.89 3gxxA1 HIS 44 HE1 0.07 0.01 -0.00 -0.04 7.75 7.79 3gxxA1 LEU 45 H -0.22 0.09 0.07 -0.55 8.37 7.77 3gxxA1 LEU 45 HA 0.01 0.38 1.06 -0.75 4.35 5.05 3gxxA1 LEU 45 HB2 -0.15 0.05 0.12 -0.04 1.64 1.62 3gxxA1 LEU 45 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 3gxxA1 LEU 45 HG -0.92 -0.11 -0.13 -0.04 1.64 0.44 3gxxA1 LEU 45 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 3gxxA1 LEU 45 HD23 0.17 0.04 -0.09 -0.04 0.89 0.97 3gxxA1 ALA 46 H 0.03 0.65 0.34 -0.55 8.40 8.87 3gxxA1 ALA 46 HA 0.03 0.01 0.49 -0.75 4.34 4.12 3gxxA1 ALA 46 HB3 0.08 0.02 -0.15 -0.04 1.41 1.31 3gxxA1 ILE 47 H 0.05 0.64 0.30 -0.55 8.25 8.70 3gxxA1 ILE 47 HA 0.06 0.33 1.14 -0.75 4.18 4.95 3gxxA1 ILE 47 HB 0.03 -0.09 0.04 -0.04 1.89 1.82 3gxxA1 ILE 47 HG12 -0.26 0.02 -0.10 -0.04 1.49 1.12 3gxxA1 ILE 47 HG13 -0.11 -0.07 -0.12 -0.04 1.21 0.87 3gxxA1 ILE 47 HG23 -0.31 0.01 -0.18 -0.04 0.93 0.41 3gxxA1 ILE 47 HD13 -0.60 -0.01 -0.11 -0.04 0.88 0.12 3gxxA1 THR 48 H 0.20 0.66 0.35 -0.55 8.28 8.95 3gxxA1 THR 48 HA -0.01 0.34 1.08 -0.75 4.39 5.04 3gxxA1 THR 48 HB 0.11 -0.01 0.08 -0.04 4.32 4.45 3gxxA1 THR 48 HG23 -0.26 -0.00 -0.19 -0.04 1.22 0.72 3gxxA1 TRP 49 H -0.15 0.49 0.35 -0.55 7.97 8.11 3gxxA1 TRP 49 HA 0.21 0.22 0.94 -0.75 4.62 5.23 3gxxA1 TRP 49 HB2 0.19 0.11 -0.03 -0.04 3.23 3.46 3gxxA1 TRP 49 HB3 0.28 0.00 -0.09 -0.04 3.23 3.39 3gxxA1 TRP 49 HD1 0.06 -0.09 -0.42 -0.04 7.22 6.73 3gxxA1 TRP 49 HE1 0.16 -0.04 -0.22 -0.04 10.20 10.05 3gxxA1 TRP 49 HE3 0.06 0.12 -0.24 -0.04 7.59 7.49 3gxxA1 TRP 49 HZ2 0.05 -0.02 -0.10 -0.04 7.44 7.32 3gxxA1 TRP 49 HZ3 -0.02 0.05 -0.10 -0.04 7.13 7.02 3gxxA1 TRP 49 HH2 -0.02 0.00 -0.08 -0.04 7.19 7.05 3gxxA1 LYS 50 H 0.40 0.66 0.22 -0.55 8.42 9.14 3gxxA1 LYS 50 HA 0.01 0.10 0.69 -0.75 4.32 4.37 3gxxA1 LYS 50 HB2 0.25 0.01 -0.02 -0.04 1.87 2.07 3gxxA1 LYS 50 HB3 0.16 0.00 0.19 -0.04 1.79 2.10 3gxxA1 LYS 50 HG2 -0.08 -0.13 -0.26 -0.04 1.46 0.94 3gxxA1 LYS 50 HG3 -0.22 0.02 -0.02 -0.04 1.46 1.20 3gxxA1 LYS 50 HD2 0.12 0.20 -0.24 -0.04 1.69 1.73 3gxxA1 LYS 50 HD3 0.04 -0.07 -0.59 -0.04 1.68 1.02 3gxxA1 LYS 50 HE2 -0.06 -0.19 -0.37 -0.04 2.99 2.33 3gxxA1 LYS 50 HE3 -0.04 -0.13 -0.09 -0.04 2.99 2.68 3gxxA1 LEU 51 H -0.33 0.45 0.41 -0.55 8.37 8.36 3gxxA1 LEU 51 HA -0.00 0.12 0.84 -0.75 4.35 4.55 3gxxA1 LEU 51 HB2 -0.33 0.01 -0.13 -0.04 1.64 1.15 3gxxA1 LEU 51 HB3 -0.17 -0.02 -0.15 -0.04 1.64 1.25 3gxxA1 LEU 51 HG -0.28 0.02 -0.06 -0.04 1.64 1.27 3gxxA1 LEU 51 HD13 -0.51 -0.01 -0.16 -0.04 0.93 0.20 3gxxA1 LEU 51 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 3gxxA1 ASP 52 H -0.30 0.48 0.18 -0.55 8.40 8.21 3gxxA1 ASP 52 HA -0.08 0.09 0.38 -0.75 4.63 4.26 3gxxA1 ASP 52 HB2 -0.11 0.02 -0.46 -0.04 2.71 2.12 3gxxA1 ASP 52 HB3 -0.13 0.07 -0.13 -0.04 2.70 2.46 3gxxA1 LYS 53 H -0.09 0.15 0.11 -0.55 8.42 8.04 3gxxA1 LYS 53 HA -0.10 0.11 0.48 -0.75 4.32 4.06 3gxxA1 LYS 53 HB2 -0.05 0.01 0.15 -0.04 1.87 1.95 3gxxA1 LYS 53 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 3gxxA1 LYS 53 HG2 -0.03 0.00 -0.12 -0.04 1.46 1.27 3gxxA1 LYS 53 HG3 -0.02 0.06 0.07 -0.04 1.46 1.53 3gxxA1 LYS 53 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3gxxA1 LYS 53 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3gxxA1 LYS 53 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 3gxxA1 LYS 53 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3gxxA1 ASP 54 H -0.20 0.22 0.27 -0.55 8.40 8.14 3gxxA1 ASP 54 HA 0.03 0.01 0.29 -0.75 4.63 4.21 3gxxA1 ASP 54 HB2 -0.02 -0.06 -0.33 -0.04 2.71 2.26 3gxxA1 ASP 54 HB3 -0.05 0.15 0.11 -0.04 2.70 2.87 3gxxA1 LEU 55 H -0.74 0.49 -0.25 -0.55 8.37 7.32 3gxxA1 LEU 55 HA -0.29 0.17 0.92 -0.75 4.35 4.39 3gxxA1 LEU 55 HB2 -0.21 0.08 -0.30 -0.04 1.64 1.17 3gxxA1 LEU 55 HB3 -0.29 -0.12 -0.11 -0.04 1.64 1.08 3gxxA1 LEU 55 HG -0.18 0.03 -0.03 -0.04 1.64 1.41 3gxxA1 LEU 55 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.81 3gxxA1 LEU 55 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.56 3gxxA1 PHE 56 H -0.09 0.27 0.19 -0.55 8.34 8.15 3gxxA1 PHE 56 HA -0.29 0.20 1.05 -0.75 4.62 4.82 3gxxA1 PHE 56 HB2 -0.10 -0.04 -0.05 -0.04 3.15 2.93 3gxxA1 PHE 56 HB3 -0.30 0.08 -0.01 -0.04 3.06 2.78 3gxxA1 PHE 56 HD2 -0.06 0.04 -0.23 -0.04 7.28 7.00 3gxxA1 PHE 56 HE2 -0.04 0.06 -0.21 -0.04 7.38 7.15 3gxxA1 PHE 56 HZ -0.04 0.02 -0.09 -0.04 7.32 7.16 3gxxA1 GLN 57 H -0.61 0.64 0.39 -0.55 8.47 8.34 3gxxA1 GLN 57 HA -0.25 0.16 0.93 -0.75 4.36 4.44 3gxxA1 GLN 57 HB2 -2.20 0.03 0.06 -0.04 2.15 -0.01 3gxxA1 GLN 57 HB3 -0.55 0.01 -0.13 -0.04 2.02 1.31 3gxxA1 GLN 57 HG2 -0.52 0.01 -0.12 -0.04 2.40 1.73 3gxxA1 GLN 57 HG3 -0.82 0.02 -0.07 -0.04 2.39 1.48 3gxxA1 GLN 57 HE21 0.08 -0.00 -0.00 -0.04 6.97 7.00 3gxxA1 GLN 57 HE22 0.20 -0.01 -0.07 -0.04 7.69 7.77 3gxxA1 HIS 58 H 0.06 0.23 0.17 -0.55 8.41 8.33 3gxxA1 HIS 58 HA 0.08 0.37 1.13 -0.75 4.63 5.46 3gxxA1 HIS 58 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 3gxxA1 HIS 58 HB3 0.04 0.01 -0.06 -0.04 3.20 3.15 3gxxA1 HIS 58 HD2 -0.01 0.04 -0.22 -0.04 6.97 6.74 3gxxA1 HIS 58 HE1 -0.07 0.11 -0.05 -0.04 7.75 7.70 3gxxA1 VAL 59 H 0.20 0.80 0.35 -0.55 8.24 9.03 3gxxA1 VAL 59 HA 0.14 0.15 0.95 -0.75 4.13 4.61 3gxxA1 VAL 59 HB 0.15 -0.04 -0.01 -0.04 2.12 2.18 3gxxA1 VAL 59 HG13 0.13 0.03 0.08 -0.04 0.97 1.18 3gxxA1 VAL 59 HG23 0.37 0.04 -0.26 -0.04 0.95 1.06 3gxxA1 ASP 60 H 0.08 0.12 0.18 -0.55 8.40 8.23 3gxxA1 ASP 60 HA 0.05 0.17 0.61 -0.75 4.63 4.70 3gxxA1 ASP 60 HB2 0.05 -0.04 0.11 -0.04 2.71 2.79 3gxxA1 ASP 60 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 3gxxA1 ILE 61 H 0.00 0.54 0.11 -0.55 8.25 8.36 3gxxA1 ILE 61 HA 0.02 0.23 0.90 -0.75 4.18 4.58 3gxxA1 ILE 61 HB -0.04 -0.06 -0.01 -0.04 1.89 1.74 3gxxA1 ILE 61 HG12 -0.05 0.04 -0.20 -0.04 1.49 1.24 3gxxA1 ILE 61 HG13 -0.02 -0.05 -0.33 -0.04 1.21 0.78 3gxxA1 ILE 61 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 3gxxA1 ILE 61 HD13 -0.07 0.00 -0.20 -0.04 0.88 0.57 3gxxA1 GLN 62 H 0.03 0.68 0.26 -0.55 8.47 8.89 3gxxA1 GLN 62 HA 0.02 0.05 0.69 -0.75 4.36 4.36 3gxxA1 GLN 62 HB2 0.03 -0.01 0.16 -0.04 2.15 2.29 3gxxA1 GLN 62 HB3 0.03 0.06 0.03 -0.04 2.02 2.09 3gxxA1 GLN 62 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.32 3gxxA1 GLN 62 HG3 0.04 0.03 -0.03 -0.04 2.39 2.39 3gxxA1 GLN 62 HE21 0.02 0.01 -0.03 -0.04 6.97 6.94 3gxxA1 GLN 62 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 3gxxA1 GLU 63 H 0.04 0.23 0.17 -0.55 8.60 8.48 3gxxA1 GLU 63 HA 0.03 0.39 0.80 -0.75 4.29 4.75 3gxxA1 GLU 63 HB2 0.07 -0.03 -0.10 -0.04 2.09 1.98 3gxxA1 GLU 63 HB3 0.10 -0.02 0.15 -0.04 1.99 2.18 3gxxA1 GLU 63 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 3gxxA1 GLU 63 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 3gxxA1 GLU 65 HA -0.03 -0.03 0.42 -0.75 4.29 3.89 3gxxA1 GLU 65 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 3gxxA1 GLU 65 HB3 -0.01 0.18 0.13 -0.04 1.99 2.25 3gxxA1 GLU 65 HG2 -0.02 0.04 0.07 -0.04 2.34 2.39 3gxxA1 GLU 65 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 3gxxA1 LYS 66 H -0.01 0.35 0.17 -0.55 8.42 8.38 3gxxA1 LYS 66 HA -0.01 0.15 0.76 -0.75 4.32 4.47 3gxxA1 LYS 66 HB2 0.01 0.06 0.02 -0.04 1.87 1.91 3gxxA1 LYS 66 HB3 0.01 -0.20 0.14 -0.04 1.79 1.70 3gxxA1 LYS 66 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.32 3gxxA1 LYS 66 HG3 -0.00 -0.01 -0.27 -0.04 1.46 1.14 3gxxA1 LYS 66 HD2 0.04 0.13 -0.13 -0.04 1.69 1.69 3gxxA1 LYS 66 HD3 0.04 -0.08 -0.06 -0.04 1.68 1.53 3gxxA1 LYS 66 HE2 0.02 -0.08 -0.10 -0.04 2.99 2.79 3gxxA1 LYS 66 HE3 0.03 0.04 -0.33 -0.04 2.99 2.70 3gxxA1 GLU 67 H 0.00 0.08 0.04 -0.55 8.60 8.17 3gxxA1 GLU 67 HA 0.00 0.12 0.32 -0.75 4.29 3.98 3gxxA1 GLU 67 HB2 0.00 -0.01 0.20 -0.04 2.09 2.24 3gxxA1 GLU 67 HB3 -0.00 0.14 0.03 -0.04 1.99 2.13 3gxxA1 GLU 67 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 3gxxA1 GLU 67 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.28 3gxxA1 ASN 68 H 0.01 0.13 -0.06 -0.55 8.53 8.05 3gxxA1 ASN 68 HA 0.01 0.21 0.48 -0.75 4.76 4.70 3gxxA1 ASN 68 HB2 0.02 0.07 0.04 -0.04 2.88 2.97 3gxxA1 ASN 68 HB3 0.01 -0.00 -0.07 -0.04 2.79 2.69 3gxxA1 ASN 68 HD21 0.00 0.04 -0.09 -0.04 7.03 6.95 3gxxA1 ASN 68 HD22 0.00 0.17 -0.34 -0.04 7.74 7.54 3gxxA1 PRO 69 HA 0.01 0.15 0.19 -0.51 4.44 4.27 3gxxA1 PRO 69 HB2 0.01 0.05 0.16 -0.04 2.28 2.46 3gxxA1 PRO 69 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3gxxA1 PRO 69 HG2 0.02 0.12 0.69 -0.04 2.03 2.81 3gxxA1 PRO 69 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3gxxA1 PRO 69 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 3gxxA1 PRO 69 HD3 0.02 -0.03 -0.13 -0.04 3.65 3.47 3gxxA1 GLY 73 HA2 0.01 -0.02 0.31 -0.51 4.01 3.79 3gxxA1 GLY 73 HA3 0.01 -0.07 0.25 -0.51 4.01 3.70 3gxxA1 LYS 74 H -0.07 0.11 0.19 -0.55 8.42 8.10 3gxxA1 LYS 74 HA -0.09 0.21 1.01 -0.75 4.32 4.69 3gxxA1 LYS 74 HB2 -0.83 -0.07 0.08 -0.04 1.87 1.01 3gxxA1 LYS 74 HB3 -0.39 -0.01 0.08 -0.04 1.79 1.44 3gxxA1 LYS 74 HG2 -0.10 0.14 0.01 -0.04 1.46 1.47 3gxxA1 LYS 74 HG3 -0.12 -0.04 -0.25 -0.04 1.46 1.01 3gxxA1 LYS 74 HD2 -0.25 -0.06 -0.01 -0.04 1.69 1.32 3gxxA1 LYS 74 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 3gxxA1 LYS 74 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3gxxA1 LYS 74 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3gxxA1 VAL 75 H -0.08 0.26 0.24 -0.55 8.24 8.11 3gxxA1 VAL 75 HA 0.03 0.21 0.98 -0.75 4.13 4.60 3gxxA1 VAL 75 HB -0.02 -0.03 -0.26 -0.04 2.12 1.77 3gxxA1 VAL 75 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 3gxxA1 VAL 75 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.83 3gxxA1 LEU 76 H 0.09 0.64 0.27 -0.55 8.37 8.83 3gxxA1 LEU 76 HA 0.06 0.36 0.94 -0.75 4.35 4.96 3gxxA1 LEU 76 HB2 0.15 -0.08 -0.12 -0.04 1.64 1.55 3gxxA1 LEU 76 HB3 0.07 -0.04 -0.09 -0.04 1.64 1.54 3gxxA1 LEU 76 HG 0.20 0.13 -0.25 -0.04 1.64 1.68 3gxxA1 LEU 76 HD13 0.05 -0.03 -0.28 -0.04 0.93 0.64 3gxxA1 LEU 76 HD23 0.13 0.02 -0.20 -0.04 0.89 0.81 3gxxA1 VAL 77 H 0.06 0.52 0.27 -0.55 8.24 8.54 3gxxA1 VAL 77 HA 0.10 0.38 0.95 -0.75 4.13 4.80 3gxxA1 VAL 77 HB 0.04 -0.07 0.05 -0.04 2.12 2.10 3gxxA1 VAL 77 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 3gxxA1 VAL 77 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 3gxxA1 VAL 78 H 0.19 0.67 0.18 -0.55 8.24 8.74 3gxxA1 VAL 78 HA 0.08 0.25 1.08 -0.75 4.13 4.79 3gxxA1 VAL 78 HB 0.21 0.02 0.05 -0.04 2.12 2.37 3gxxA1 VAL 78 HG13 0.08 0.04 -0.12 -0.04 0.97 0.92 3gxxA1 VAL 78 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.70 3gxxA1 GLU 79 H 0.08 0.23 0.13 -0.55 8.60 8.50 3gxxA1 GLU 79 HA 0.06 0.04 0.29 -0.75 4.29 3.93 3gxxA1 GLU 79 HB2 0.10 0.03 -0.14 -0.04 2.09 2.03 3gxxA1 GLU 79 HB3 0.06 0.04 0.22 -0.04 1.99 2.28 3gxxA1 GLU 79 HG2 0.11 -0.02 0.04 -0.04 2.34 2.42 3gxxA1 GLU 79 HG3 0.09 0.03 0.03 -0.04 2.34 2.46 3gxxA1 GLY 80 H 0.05 -0.03 -0.73 -0.55 8.43 7.18 3gxxA1 GLY 80 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 3gxxA1 GLY 80 HA3 0.01 0.09 0.20 -0.51 4.01 3.80 3gxxA1 GLN 81 H 0.05 0.56 -0.18 -0.55 8.47 8.35 3gxxA1 GLN 81 HA -0.13 0.13 0.73 -0.75 4.36 4.34 3gxxA1 GLN 81 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3gxxA1 GLN 81 HB3 -0.43 0.05 0.04 -0.04 2.02 1.63 3gxxA1 GLN 81 HG2 -0.02 0.05 -0.08 -0.04 2.40 2.30 3gxxA1 GLN 81 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 3gxxA1 GLN 81 HE21 -0.07 -0.02 0.02 -0.04 6.97 6.85 3gxxA1 GLN 81 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.58 3gxxA1 ARG 82 H -0.23 0.13 0.08 -0.55 8.46 7.89 3gxxA1 ARG 82 HA -0.07 0.27 0.85 -0.75 4.34 4.64 3gxxA1 ARG 82 HB2 -0.16 -0.04 0.01 -0.04 1.90 1.67 3gxxA1 ARG 82 HB3 -0.10 0.06 0.05 -0.04 1.80 1.77 3gxxA1 ARG 82 HG2 -0.06 -0.00 -0.15 -0.04 1.67 1.41 3gxxA1 ARG 82 HG3 -0.10 -0.01 -0.01 -0.04 1.67 1.51 3gxxA1 ARG 82 HD2 -0.05 0.00 -0.04 -0.04 3.22 3.09 3gxxA1 ARG 82 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.05 3gxxA1 TYR 83 H 0.05 0.76 0.37 -0.55 8.29 8.92 3gxxA1 TYR 83 HA -0.06 0.09 0.63 -0.75 4.56 4.47 3gxxA1 TYR 83 HB2 0.00 0.00 -0.11 -0.04 3.06 2.91 3gxxA1 TYR 83 HB3 0.02 -0.12 0.03 -0.04 2.98 2.87 3gxxA1 TYR 83 HD2 -0.00 -0.05 -0.23 -0.04 7.15 6.83 3gxxA1 TYR 83 HE2 0.00 0.03 -0.11 -0.04 6.85 6.73 3gxxA1 HIS 84 H 0.16 0.09 0.18 -0.55 8.41 8.29 3gxxA1 HIS 84 HA 0.08 0.22 0.73 -0.75 4.63 4.91 3gxxA1 HIS 84 HB2 0.09 -0.15 0.21 -0.04 3.26 3.37 3gxxA1 HIS 84 HB3 0.09 0.04 -0.01 -0.04 3.20 3.28 3gxxA1 HIS 84 HD2 0.05 -0.05 0.07 -0.04 6.97 6.99 3gxxA1 HIS 84 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 3gxxA1 ASP 85 H 0.22 0.03 0.14 -0.55 8.40 8.24 3gxxA1 ASP 85 HA 0.14 0.33 0.69 -0.75 4.63 5.03 3gxxA1 ASP 85 HB2 0.08 -0.13 0.09 -0.04 2.71 2.71 3gxxA1 ASP 85 HB3 0.11 0.19 -0.08 -0.04 2.70 2.89 3gxxA1 LEU 86 H -0.02 0.28 0.14 -0.55 8.37 8.22 3gxxA1 LEU 86 HA -0.14 0.13 0.47 -0.75 4.35 4.05 3gxxA1 LEU 86 HB2 -0.16 0.05 0.16 -0.04 1.64 1.65 3gxxA1 LEU 86 HB3 -0.58 0.03 -0.04 -0.04 1.64 1.01 3gxxA1 LEU 86 HG -0.31 0.01 0.00 -0.04 1.64 1.30 3gxxA1 LEU 86 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3gxxA1 LEU 86 HD23 -0.07 0.05 0.07 -0.04 0.89 0.90 3gxxA1 ASP 87 H 0.03 0.08 -0.21 -0.55 8.40 7.75 3gxxA1 ASP 87 HA 0.06 0.10 0.15 -0.75 4.63 4.19 3gxxA1 ASP 87 HB2 0.08 -0.05 0.07 -0.04 2.71 2.77 3gxxA1 ASP 87 HB3 0.09 0.08 -0.03 -0.04 2.70 2.80 3gxxA1 GLN 88 H 0.06 0.07 -0.23 -0.55 8.47 7.83 3gxxA1 GLN 88 HA 0.07 0.10 0.42 -0.75 4.36 4.20 3gxxA1 GLN 88 HB2 0.35 0.04 0.02 -0.04 2.15 2.52 3gxxA1 GLN 88 HB3 0.25 0.08 0.08 -0.04 2.02 2.38 3gxxA1 GLN 88 HG2 0.14 0.06 0.04 -0.04 2.40 2.59 3gxxA1 GLN 88 HG3 0.18 -0.14 0.10 -0.04 2.39 2.48 3gxxA1 GLN 88 HE21 0.15 0.06 0.03 -0.04 6.97 7.17 3gxxA1 GLN 88 HE22 0.13 0.03 0.03 -0.04 7.69 7.84 3gxxA1 ILE 89 H -0.20 0.19 -0.31 -0.55 8.25 7.38 3gxxA1 ILE 89 HA -0.53 0.06 0.52 -0.75 4.18 3.48 3gxxA1 ILE 89 HB -0.32 0.12 0.16 -0.04 1.89 1.81 3gxxA1 ILE 89 HG12 -1.30 0.01 -0.08 -0.04 1.49 0.09 3gxxA1 ILE 89 HG13 -0.79 -0.04 -0.03 -0.04 1.21 0.31 3gxxA1 ILE 89 HG23 -0.47 -0.00 -0.15 -0.04 0.93 0.26 3gxxA1 ILE 89 HD13 -0.22 -0.01 -0.15 -0.04 0.88 0.46 3gxxA1 ILE 90 H -0.15 0.61 -0.03 -0.55 8.25 8.13 3gxxA1 ILE 90 HA -0.16 0.03 0.29 -0.75 4.18 3.58 3gxxA1 ILE 90 HB 0.02 0.08 0.06 -0.04 1.89 2.01 3gxxA1 ILE 90 HG12 -0.19 0.03 -0.19 -0.04 1.49 1.09 3gxxA1 ILE 90 HG13 0.03 -0.03 -0.06 -0.04 1.21 1.11 3gxxA1 ILE 90 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.73 3gxxA1 ILE 90 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.62 3gxxA1 VAL 91 H -0.02 0.50 -0.21 -0.55 8.24 7.95 3gxxA1 VAL 91 HA 0.02 0.01 0.37 -0.75 4.13 3.77 3gxxA1 VAL 91 HB 0.02 0.10 0.18 -0.04 2.12 2.38 3gxxA1 VAL 91 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3gxxA1 VAL 91 HG23 0.04 0.01 0.03 -0.04 0.95 1.00 3gxxA1 GLU 92 H -0.05 0.41 -0.26 -0.55 8.60 8.15 3gxxA1 GLU 92 HA -0.09 0.03 0.41 -0.75 4.29 3.89 3gxxA1 GLU 92 HB2 -0.03 0.12 0.18 -0.04 2.09 2.31 3gxxA1 GLU 92 HB3 -0.17 -0.03 0.01 -0.04 1.99 1.75 3gxxA1 GLU 92 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 3gxxA1 GLU 92 HG3 0.09 0.14 0.08 -0.04 2.34 2.61 3gxxA1 TYR 93 H -0.06 0.51 -0.02 -0.55 8.29 8.18 3gxxA1 TYR 93 HA -0.53 0.03 0.57 -0.75 4.56 3.88 3gxxA1 TYR 93 HB2 -1.30 0.06 0.03 -0.04 3.06 1.82 3gxxA1 TYR 93 HB3 -1.63 0.05 0.04 -0.04 2.98 1.39 3gxxA1 TYR 93 HD2 -0.85 0.13 -0.01 -0.04 7.15 6.38 3gxxA1 TYR 93 HE2 -0.69 -0.02 -0.10 -0.04 6.85 6.00 3gxxA1 LEU 94 H -0.09 0.34 -0.46 -0.55 8.37 7.61 3gxxA1 LEU 94 HA 0.15 0.13 0.74 -0.75 4.35 4.61 3gxxA1 LEU 94 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 3gxxA1 LEU 94 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 3gxxA1 LEU 94 HG 0.23 0.07 -0.05 -0.04 1.64 1.85 3gxxA1 LEU 94 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3gxxA1 LEU 94 HD23 0.31 0.01 0.00 -0.04 0.89 1.17 3gxxA1 GLN 95 H -0.06 0.48 0.07 -0.55 8.47 8.41 3gxxA1 GLN 95 HA -0.03 0.03 0.54 -0.75 4.36 4.16 3gxxA1 GLN 95 HB2 -0.09 0.08 0.16 -0.04 2.15 2.26 3gxxA1 GLN 95 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 3gxxA1 GLN 95 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.34 3gxxA1 GLN 95 HG3 -0.03 0.47 0.17 -0.04 2.39 2.96 3gxxA1 GLN 95 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 3gxxA1 GLN 95 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 3gxxA1 ASN 96 H -0.22 0.65 -0.06 -0.55 8.53 8.35 3gxxA1 ASN 96 HA -0.18 0.01 0.45 -0.75 4.76 4.29 3gxxA1 ASN 96 HB2 -0.56 0.06 0.12 -0.04 2.88 2.45 3gxxA1 ASN 96 HB3 -0.43 0.10 0.11 -0.04 2.79 2.53 3gxxA1 ASN 96 HD21 -0.68 -0.04 -0.08 -0.04 7.03 6.19 3gxxA1 ASN 96 HD22 -1.08 0.03 -0.03 -0.04 7.74 6.62 3gxxA1 LYS 97 H -0.08 0.38 -0.25 -0.55 8.42 7.91 3gxxA1 LYS 97 HA 0.04 -0.02 0.30 -0.75 4.32 3.88 3gxxA1 LYS 97 HB2 0.14 0.11 0.10 -0.04 1.87 2.18 3gxxA1 LYS 97 HB3 0.10 0.05 0.17 -0.04 1.79 2.07 3gxxA1 LYS 97 HG2 0.08 -0.00 -0.28 -0.04 1.46 1.22 3gxxA1 LYS 97 HG3 0.08 -0.01 -0.05 -0.04 1.46 1.45 3gxxA1 LYS 97 HD2 0.18 -0.01 -0.34 -0.04 1.69 1.48 3gxxA1 LYS 97 HD3 0.16 -0.05 -0.07 -0.04 1.68 1.69 3gxxA1 LYS 97 HE2 0.08 -0.03 -0.06 -0.04 2.99 2.94 3gxxA1 LYS 97 HE3 0.09 0.08 -0.08 -0.04 2.99 3.04 3gxxA1 ILE 98 H -0.00 0.46 -0.45 -0.55 8.25 7.71 3gxxA1 ILE 98 HA 0.02 -0.04 0.43 -0.75 4.18 3.84 3gxxA1 ILE 98 HB -0.00 0.09 0.26 -0.04 1.89 2.20 3gxxA1 ILE 98 HG12 0.02 -0.08 0.00 -0.04 1.49 1.39 3gxxA1 ILE 98 HG13 0.02 -0.03 0.06 -0.04 1.21 1.22 3gxxA1 ILE 98 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.77 3gxxA1 ILE 98 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 3gxxA1 ARG 99 H -0.03 0.58 -0.13 -0.55 8.46 8.33 3gxxA1 ARG 99 HA -0.01 0.03 0.19 -0.75 4.34 3.80 3gxxA1 ARG 99 HB2 -0.03 0.08 0.14 -0.04 1.90 2.04 3gxxA1 ARG 99 HB3 -0.02 -0.08 0.16 -0.04 1.80 1.82 3gxxA1 ARG 99 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3gxxA1 ARG 99 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 3gxxA1 ARG 99 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3gxxA1 ARG 99 HD3 -0.03 -0.08 -0.01 -0.04 3.22 3.06 3gxxA1 LEU 100 H 0.01 0.26 -0.87 -0.55 8.37 7.22 3gxxA1 LEU 100 HA 0.01 0.04 0.43 -0.75 4.35 4.08 3gxxA1 LEU 100 HB2 0.03 0.26 0.07 -0.04 1.64 1.96 3gxxA1 LEU 100 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 3gxxA1 LEU 100 HG 0.02 0.01 -0.12 -0.04 1.64 1.52 3gxxA1 LEU 100 HD13 0.07 0.04 -0.04 -0.04 0.93 0.95 3gxxA1 LEU 100 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.82