============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 7 1.000 10.810 -1.197 0.794 -99.200 -91.000 PHE 13 1.000 4.436 6.468 -4.385 -99.200 -91.000 PHE 16 1.000 -6.220 2.250 -4.722 -99.200 -91.000 PHE 26 1.000 -11.149 14.241 1.580 -99.200 -91.000 PHE 36 1.000 19.690 1.269 -2.936 -99.200 -91.000 HIS 38 0.900 13.818 3.440 -2.579 -99.200 -91.000 PHE 41 1.000 8.510 9.260 -2.006 -99.200 -91.000 HIS 44 0.900 -0.913 13.115 -11.519 -99.200 -91.000 TRP 56 1.040 -5.278 19.454 -3.845 -99.200 -91.000 TRP6 56 1.020 -5.192 17.085 -3.918 -99.200 -91.000 HIS 61 0.900 -0.835 14.051 7.196 -99.200 -91.000 PHE 66 1.000 6.269 2.414 2.078 -99.200 -91.000 PHE 67 1.000 8.758 3.879 -1.842 -99.200 -91.000 TYR 70 0.840 15.280 5.378 8.483 -99.200 -91.000 HIS 76 0.900 13.489 2.931 6.127 -99.200 -91.000 PHE 77 1.000 8.447 -0.474 12.802 -99.200 -91.000 PHE 82 1.000 6.309 -3.050 3.369 -99.200 -91.000 PHE 94 1.000 -3.862 20.606 10.263 -99.200 -91.000 HIS 103 0.900 -6.138 1.565 10.350 -99.200 -91.000 HIS 104 0.900 -1.903 6.670 6.924 -99.200 -91.000 TYR 106 0.840 1.424 2.625 4.241 -99.200 -91.000 PHE 124 1.000 -9.573 20.047 9.637 -99.200 -91.000 HIS 144 0.900 11.945 15.605 17.144 -99.200 -91.000 PHE 146 1.000 10.645 10.396 20.315 -99.200 -91.000 HIS 148 0.900 3.949 3.897 21.196 -99.200 -91.000 PHE 158 1.000 6.498 20.323 17.649 -99.200 -91.000 PHE 161 1.000 0.566 22.343 6.625 -99.200 -91.000 HIS 172 0.900 0.970 20.950 18.149 -99.200 -91.000 PHE 173 1.000 2.961 13.117 11.252 -99.200 -91.000 PHE 179 1.000 6.462 -7.247 11.565 -99.200 -91.000 HIS 191 0.900 15.199 6.887 13.639 -99.200 -91.000 PHE 192 1.000 16.429 13.736 16.103 -99.200 -91.000 HIS 209 0.900 -3.016 18.176 -11.296 -99.200 -91.000 TYR 217 0.840 17.797 14.614 4.860 -99.200 -91.000 HIS 219 0.900 18.992 14.325 11.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gb3A1 GLU 2 HA -0.01 -0.04 0.24 -0.75 4.29 3.72 3gb3A1 GLU 2 HB2 -0.03 -0.10 0.06 -0.04 2.09 1.98 3gb3A1 GLU 2 HB3 -0.05 0.11 0.04 -0.04 1.99 2.05 3gb3A1 GLU 2 HG2 -0.02 0.11 0.08 -0.04 2.34 2.47 3gb3A1 GLU 2 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 3gb3A1 GLY 3 H -0.01 0.04 0.08 -0.55 8.43 7.99 3gb3A1 GLY 3 HA2 0.01 -0.14 0.37 -0.51 4.01 3.74 3gb3A1 GLY 3 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 3gb3A1 GLY 4 H 0.03 -0.11 0.09 -0.55 8.43 7.90 3gb3A1 GLY 4 HA2 0.09 0.06 0.33 -0.51 4.01 3.98 3gb3A1 GLY 4 HA3 0.05 0.45 0.76 -0.51 4.01 4.76 3gb3A1 PRO 5 HA 0.10 0.12 0.50 -0.51 4.44 4.66 3gb3A1 PRO 5 HB2 0.07 0.05 -0.08 -0.04 2.28 2.28 3gb3A1 PRO 5 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3gb3A1 PRO 5 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.96 3gb3A1 PRO 5 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.98 3gb3A1 PRO 5 HD2 -0.01 0.22 -0.44 -0.04 3.68 3.42 3gb3A1 PRO 5 HD3 -0.05 0.14 -0.31 -0.04 3.65 3.39 3gb3A1 ALA 6 H 0.06 -0.06 -0.43 -0.55 8.40 7.43 3gb3A1 ALA 6 HA 0.03 0.13 0.40 -0.75 4.34 4.15 3gb3A1 ALA 6 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 3gb3A1 LEU 7 H 0.05 0.32 -0.14 -0.55 8.37 8.05 3gb3A1 LEU 7 HA -0.09 0.04 0.45 -0.75 4.35 3.99 3gb3A1 LEU 7 HB2 -0.31 0.11 0.01 -0.04 1.64 1.41 3gb3A1 LEU 7 HB3 -0.25 0.01 0.07 -0.04 1.64 1.43 3gb3A1 LEU 7 HG 0.03 -0.08 0.15 -0.04 1.64 1.70 3gb3A1 LEU 7 HD13 0.02 0.02 -0.08 -0.04 0.93 0.86 3gb3A1 LEU 7 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 3gb3A1 PHE 8 H 0.24 0.22 -0.40 -0.55 8.34 7.85 3gb3A1 PHE 8 HA 0.08 0.14 0.45 -0.75 4.62 4.54 3gb3A1 PHE 8 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 3gb3A1 PHE 8 HB3 0.15 0.05 0.09 -0.04 3.06 3.32 3gb3A1 PHE 8 HD2 -0.09 0.09 -0.03 -0.04 7.28 7.21 3gb3A1 PHE 8 HE2 -0.51 -0.01 -0.11 -0.04 7.38 6.70 3gb3A1 PHE 8 HZ -1.55 -0.05 -0.13 -0.04 7.32 5.55 3gb3A1 GLN 9 H 0.06 0.25 -0.56 -0.55 8.47 7.67 3gb3A1 GLN 9 HA -0.30 0.03 0.45 -0.75 4.36 3.79 3gb3A1 GLN 9 HB2 -0.12 0.21 0.10 -0.04 2.15 2.29 3gb3A1 GLN 9 HB3 -0.37 -0.08 0.08 -0.04 2.02 1.60 3gb3A1 GLN 9 HG2 -0.48 -0.04 0.05 -0.04 2.40 1.89 3gb3A1 GLN 9 HG3 -0.01 0.08 0.03 -0.04 2.39 2.45 3gb3A1 GLN 9 HE21 -0.04 -0.05 0.00 -0.04 6.97 6.84 3gb3A1 GLN 9 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 3gb3A1 SER 10 H 0.01 0.22 -0.51 -0.55 8.46 7.63 3gb3A1 SER 10 HA -0.04 -0.00 0.65 -0.75 4.49 4.35 3gb3A1 SER 10 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 3gb3A1 SER 10 HB3 -0.05 -0.09 0.10 -0.04 3.93 3.84 3gb3A1 ASP 11 H 0.02 0.04 0.23 -0.55 8.40 8.14 3gb3A1 ASP 11 HA 0.08 0.09 0.98 -0.75 4.63 5.03 3gb3A1 ASP 11 HB2 0.02 -0.04 0.14 -0.04 2.71 2.79 3gb3A1 ASP 11 HB3 0.03 0.03 0.12 -0.04 2.70 2.83 3gb3A1 MET 12 H 0.07 0.67 0.42 -0.55 8.47 9.09 3gb3A1 MET 12 HA 0.05 0.18 1.02 -0.75 4.52 5.01 3gb3A1 MET 12 HB2 0.19 0.03 -0.01 -0.04 2.15 2.31 3gb3A1 MET 12 HB3 0.23 0.04 0.05 -0.04 2.03 2.32 3gb3A1 MET 12 HG2 -0.07 -0.05 0.05 -0.04 2.63 2.52 3gb3A1 MET 12 HG3 0.02 0.10 -0.78 -0.04 2.56 1.85 3gb3A1 MET 12 HE3 -0.83 -0.03 -0.17 -0.04 2.10 1.03 3gb3A1 THR 13 H 0.11 0.69 0.50 -0.55 8.28 9.02 3gb3A1 THR 13 HA 0.11 0.18 1.17 -0.75 4.39 5.10 3gb3A1 THR 13 HB -0.00 0.03 0.28 -0.04 4.32 4.59 3gb3A1 THR 13 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 3gb3A1 PHE 14 H -0.12 0.57 0.46 -0.55 8.34 8.70 3gb3A1 PHE 14 HA 0.18 0.16 0.70 -0.75 4.62 4.90 3gb3A1 PHE 14 HB2 0.34 0.04 0.08 -0.04 3.15 3.57 3gb3A1 PHE 14 HB3 0.51 0.04 -0.07 -0.04 3.06 3.50 3gb3A1 PHE 14 HD2 0.26 -0.01 -0.41 -0.04 7.28 7.08 3gb3A1 PHE 14 HE2 0.30 0.10 -0.31 -0.04 7.38 7.43 3gb3A1 PHE 14 HZ 0.42 0.13 -0.23 -0.04 7.32 7.59 3gb3A1 LYS 15 H 0.30 0.63 0.44 -0.55 8.42 9.23 3gb3A1 LYS 15 HA -0.07 0.27 1.10 -0.75 4.32 4.87 3gb3A1 LYS 15 HB2 0.03 -0.02 -0.07 -0.04 1.87 1.76 3gb3A1 LYS 15 HB3 0.11 -0.05 0.16 -0.04 1.79 1.98 3gb3A1 LYS 15 HG2 0.06 -0.05 -0.01 -0.04 1.46 1.42 3gb3A1 LYS 15 HG3 -0.65 0.03 -0.04 -0.04 1.46 0.76 3gb3A1 LYS 15 HD2 -0.22 0.13 0.12 -0.04 1.69 1.68 3gb3A1 LYS 15 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 3gb3A1 LYS 15 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 3gb3A1 LYS 15 HE3 -0.28 -0.01 -0.00 -0.04 2.99 2.66 3gb3A1 ILE 16 H -0.20 0.65 0.46 -0.55 8.25 8.61 3gb3A1 ILE 16 HA 0.06 0.18 1.04 -0.75 4.18 4.71 3gb3A1 ILE 16 HB 0.09 -0.11 0.01 -0.04 1.89 1.84 3gb3A1 ILE 16 HG12 0.35 0.03 -0.26 -0.04 1.49 1.58 3gb3A1 ILE 16 HG13 0.38 -0.13 -0.49 -0.04 1.21 0.93 3gb3A1 ILE 16 HG23 0.11 0.02 -0.21 -0.04 0.93 0.80 3gb3A1 ILE 16 HD13 0.43 0.01 -0.20 -0.04 0.88 1.08 3gb3A1 PHE 17 H 0.16 0.61 0.36 -0.55 8.34 8.92 3gb3A1 PHE 17 HA 0.05 0.19 1.11 -0.75 4.62 5.21 3gb3A1 PHE 17 HB2 0.01 -0.04 0.32 -0.04 3.15 3.40 3gb3A1 PHE 17 HB3 0.01 -0.00 0.09 -0.04 3.06 3.12 3gb3A1 PHE 17 HD2 0.03 0.09 0.03 -0.04 7.28 7.39 3gb3A1 PHE 17 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 3gb3A1 PHE 17 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.28 3gb3A1 ILE 18 H 0.10 0.92 0.39 -0.55 8.25 9.11 3gb3A1 ILE 18 HA 0.02 0.28 1.09 -0.75 4.18 4.82 3gb3A1 ILE 18 HB 0.09 -0.06 0.11 -0.04 1.89 2.00 3gb3A1 ILE 18 HG12 0.01 0.02 -0.21 -0.04 1.49 1.26 3gb3A1 ILE 18 HG13 0.06 -0.06 -0.47 -0.04 1.21 0.69 3gb3A1 ILE 18 HG23 0.03 -0.02 -0.30 -0.04 0.93 0.60 3gb3A1 ILE 18 HD13 0.11 0.01 -0.32 -0.04 0.88 0.64 3gb3A1 ASP 19 H -0.05 0.73 0.41 -0.55 8.40 8.95 3gb3A1 ASP 19 HA -0.11 0.13 0.85 -0.75 4.63 4.74 3gb3A1 ASP 19 HB2 -0.03 0.01 0.09 -0.04 2.71 2.73 3gb3A1 ASP 19 HB3 -0.05 -0.03 0.36 -0.04 2.70 2.94 3gb3A1 GLY 20 H -0.56 0.71 0.37 -0.55 8.43 8.41 3gb3A1 GLY 20 HA2 -0.37 0.27 1.24 -0.51 4.01 4.63 3gb3A1 GLY 20 HA3 -1.21 -0.04 0.27 -0.51 4.01 2.52 3gb3A1 GLU 21 H -0.22 0.53 0.41 -0.55 8.60 8.77 3gb3A1 GLU 21 HA -0.13 0.26 0.12 -0.75 4.29 3.78 3gb3A1 GLU 21 HB2 -0.03 -0.09 -0.27 -0.04 2.09 1.67 3gb3A1 GLU 21 HB3 -0.11 0.14 0.07 -0.04 1.99 2.04 3gb3A1 GLU 21 HG2 -0.06 0.05 -0.06 -0.04 2.34 2.23 3gb3A1 GLU 21 HG3 -0.01 -0.12 -0.10 -0.04 2.34 2.07 3gb3A1 VAL 22 H 0.11 0.64 0.10 -0.55 8.24 8.54 3gb3A1 VAL 22 HA 0.03 0.28 0.97 -0.75 4.13 4.66 3gb3A1 VAL 22 HB 0.03 -0.01 -0.13 -0.04 2.12 1.96 3gb3A1 VAL 22 HG13 -0.04 0.04 -0.04 -0.04 0.97 0.89 3gb3A1 VAL 22 HG23 -0.32 -0.01 -0.12 -0.04 0.95 0.47 3gb3A1 ASN 23 H 0.08 0.53 0.29 -0.55 8.53 8.89 3gb3A1 ASN 23 HA 0.06 -0.05 0.42 -0.75 4.76 4.44 3gb3A1 ASN 23 HB2 0.02 0.18 -0.12 -0.04 2.88 2.92 3gb3A1 ASN 23 HB3 0.04 0.04 0.24 -0.04 2.79 3.07 3gb3A1 ASN 23 HD21 0.14 0.32 0.00 -0.04 7.03 7.45 3gb3A1 ASN 23 HD22 0.05 0.03 -0.04 -0.04 7.74 7.75 3gb3A1 GLY 24 H 0.03 0.03 -0.19 -0.55 8.43 7.76 3gb3A1 GLY 24 HA2 0.01 -0.02 0.25 -0.51 4.01 3.73 3gb3A1 GLY 24 HA3 0.01 0.12 0.51 -0.51 4.01 4.14 3gb3A1 GLN 25 H 0.03 0.45 -0.48 -0.55 8.47 7.92 3gb3A1 GLN 25 HA 0.01 0.17 0.98 -0.75 4.36 4.77 3gb3A1 GLN 25 HB2 0.03 0.11 0.22 -0.04 2.15 2.47 3gb3A1 GLN 25 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 3gb3A1 GLN 25 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 3gb3A1 GLN 25 HG3 0.01 0.04 -0.08 -0.04 2.39 2.32 3gb3A1 GLN 25 HE21 -0.03 0.00 0.03 -0.04 6.97 6.93 3gb3A1 GLN 25 HE22 -0.00 0.05 0.04 -0.04 7.69 7.73 3gb3A1 LYS 26 H -0.00 0.16 0.09 -0.55 8.42 8.12 3gb3A1 LYS 26 HA -0.11 0.15 0.63 -0.75 4.32 4.24 3gb3A1 LYS 26 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 3gb3A1 LYS 26 HB3 -0.08 0.05 0.08 -0.04 1.79 1.80 3gb3A1 LYS 26 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 3gb3A1 LYS 26 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 3gb3A1 LYS 26 HD2 -0.09 0.02 0.01 -0.04 1.69 1.59 3gb3A1 LYS 26 HD3 -0.10 0.03 0.01 -0.04 1.68 1.59 3gb3A1 LYS 26 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 3gb3A1 LYS 26 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 3gb3A1 PHE 27 H -0.48 0.53 0.28 -0.55 8.34 8.12 3gb3A1 PHE 27 HA -0.05 0.14 0.48 -0.75 4.62 4.43 3gb3A1 PHE 27 HB2 -0.12 -0.06 0.04 -0.04 3.15 2.97 3gb3A1 PHE 27 HB3 -0.11 0.16 -0.02 -0.04 3.06 3.04 3gb3A1 PHE 27 HD2 -0.13 0.10 -0.33 -0.04 7.28 6.88 3gb3A1 PHE 27 HE2 -0.14 -0.01 -0.35 -0.04 7.38 6.84 3gb3A1 PHE 27 HZ -0.14 0.01 -0.22 -0.04 7.32 6.93 3gb3A1 THR 28 H 0.14 0.17 0.16 -0.55 8.28 8.20 3gb3A1 THR 28 HA 0.00 0.35 1.06 -0.75 4.39 5.04 3gb3A1 THR 28 HB 0.05 -0.09 0.07 -0.04 4.32 4.31 3gb3A1 THR 28 HG23 0.07 0.02 -0.04 -0.04 1.22 1.23 3gb3A1 ILE 29 H 0.10 0.66 0.35 -0.55 8.25 8.81 3gb3A1 ILE 29 HA 0.15 0.31 1.01 -0.75 4.18 4.90 3gb3A1 ILE 29 HB 0.16 -0.05 0.00 -0.04 1.89 1.97 3gb3A1 ILE 29 HG12 0.06 0.04 -0.15 -0.04 1.49 1.39 3gb3A1 ILE 29 HG13 0.21 -0.12 -0.50 -0.04 1.21 0.76 3gb3A1 ILE 29 HG23 0.27 0.01 -0.27 -0.04 0.93 0.91 3gb3A1 ILE 29 HD13 -0.12 -0.00 -0.20 -0.04 0.88 0.51 3gb3A1 VAL 30 H 0.09 0.55 0.37 -0.55 8.24 8.70 3gb3A1 VAL 30 HA -0.07 0.33 1.10 -0.75 4.13 4.74 3gb3A1 VAL 30 HB 0.00 -0.03 0.15 -0.04 2.12 2.20 3gb3A1 VAL 30 HG13 -0.23 0.02 0.05 -0.04 0.97 0.77 3gb3A1 VAL 30 HG23 0.13 -0.02 -0.03 -0.04 0.95 0.99 3gb3A1 ALA 31 H -0.14 0.62 0.45 -0.55 8.40 8.78 3gb3A1 ALA 31 HA -0.06 0.34 1.09 -0.75 4.34 4.95 3gb3A1 ALA 31 HB3 0.10 -0.03 -0.09 -0.04 1.41 1.35 3gb3A1 ASP 32 H -0.05 0.50 0.46 -0.55 8.40 8.76 3gb3A1 ASP 32 HA -0.27 0.26 0.97 -0.75 4.63 4.84 3gb3A1 ASP 32 HB2 -0.16 0.09 0.28 -0.04 2.71 2.88 3gb3A1 ASP 32 HB3 -0.12 -0.05 -0.09 -0.04 2.70 2.40 3gb3A1 GLY 33 H -0.99 0.55 0.44 -0.55 8.43 7.89 3gb3A1 GLY 33 HA2 -0.20 -0.02 0.24 -0.51 4.01 3.52 3gb3A1 GLY 33 HA3 -0.30 0.25 0.82 -0.51 4.01 4.27 3gb3A1 SER 34 H 0.07 0.22 0.32 -0.55 8.46 8.52 3gb3A1 SER 34 HA 0.05 0.24 1.09 -0.75 4.49 5.12 3gb3A1 SER 34 HB2 0.04 -0.07 0.14 -0.04 3.95 4.01 3gb3A1 SER 34 HB3 0.04 0.02 0.04 -0.04 3.93 3.98 3gb3A1 SER 35 H -0.05 0.76 0.35 -0.55 8.46 8.97 3gb3A1 SER 35 HA 0.01 0.05 0.42 -0.75 4.49 4.22 3gb3A1 SER 35 HB2 -0.85 0.07 -0.03 -0.04 3.95 3.10 3gb3A1 SER 35 HB3 -1.46 0.00 0.01 -0.04 3.93 2.44 3gb3A1 LYS 36 H 0.00 0.20 0.16 -0.55 8.42 8.23 3gb3A1 LYS 36 HA -0.02 0.04 0.94 -0.75 4.32 4.53 3gb3A1 LYS 36 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 3gb3A1 LYS 36 HB3 -0.02 0.26 -0.03 -0.04 1.79 1.96 3gb3A1 LYS 36 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 3gb3A1 LYS 36 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 3gb3A1 LYS 36 HD2 0.01 0.05 0.03 -0.04 1.69 1.73 3gb3A1 LYS 36 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3gb3A1 LYS 36 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3gb3A1 LYS 36 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.90 3gb3A1 PHE 37 H -0.06 0.14 0.05 -0.55 8.34 7.93 3gb3A1 PHE 37 HA -0.79 0.07 0.38 -0.75 4.62 3.53 3gb3A1 PHE 37 HB2 -0.12 0.26 -0.11 -0.04 3.15 3.14 3gb3A1 PHE 37 HB3 -0.10 -0.10 0.04 -0.04 3.06 2.86 3gb3A1 PHE 37 HD2 0.04 0.10 -0.08 -0.04 7.28 7.29 3gb3A1 PHE 37 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.33 3gb3A1 PHE 37 HZ 0.04 -0.07 0.01 -0.04 7.32 7.27 3gb3A1 PRO 38 HA -1.66 0.04 0.31 -0.51 4.44 2.62 3gb3A1 PRO 38 HB2 -0.41 0.03 0.13 -0.04 2.28 1.99 3gb3A1 PRO 38 HB3 -0.87 -0.04 0.11 -0.04 2.02 1.18 3gb3A1 PRO 38 HG2 -0.18 0.16 0.03 -0.04 2.03 1.99 3gb3A1 PRO 38 HG3 -0.20 -0.05 0.08 -0.04 2.03 1.82 3gb3A1 PRO 38 HD2 -0.14 0.11 0.23 -0.04 3.68 3.83 3gb3A1 PRO 38 HD3 -0.15 0.05 0.28 -0.04 3.65 3.79 3gb3A1 HIS 39 H -0.30 0.53 0.22 -0.55 8.41 8.32 3gb3A1 HIS 39 HA -0.01 -0.02 0.25 -0.75 4.63 4.09 3gb3A1 HIS 39 HB2 0.09 0.23 -0.11 -0.04 3.26 3.43 3gb3A1 HIS 39 HB3 0.11 0.00 0.06 -0.04 3.20 3.33 3gb3A1 HIS 39 HD2 0.29 -0.03 -0.18 -0.04 6.97 7.00 3gb3A1 HIS 39 HE1 0.03 0.09 -0.12 -0.04 7.75 7.71 3gb3A1 GLY 40 H 0.25 0.67 0.18 -0.55 8.43 8.99 3gb3A1 GLY 40 HA2 0.24 0.12 0.61 -0.51 4.01 4.47 3gb3A1 GLY 40 HA3 0.17 0.10 0.63 -0.51 4.01 4.40 3gb3A1 ASP 41 H 0.27 0.11 -0.34 -0.55 8.40 7.89 3gb3A1 ASP 41 HA 0.17 0.28 0.84 -0.75 4.63 5.16 3gb3A1 ASP 41 HB2 0.10 0.08 -0.13 -0.04 2.71 2.72 3gb3A1 ASP 41 HB3 0.09 -0.01 0.04 -0.04 2.70 2.78 3gb3A1 PHE 42 H 0.08 0.61 0.33 -0.55 8.34 8.80 3gb3A1 PHE 42 HA 0.07 0.11 0.92 -0.75 4.62 4.96 3gb3A1 PHE 42 HB2 0.12 0.31 0.33 -0.04 3.15 3.86 3gb3A1 PHE 42 HB3 0.05 -0.08 -0.10 -0.04 3.06 2.89 3gb3A1 PHE 42 HD2 0.22 0.00 -0.14 -0.04 7.28 7.32 3gb3A1 PHE 42 HE2 -0.16 0.01 -0.26 -0.04 7.38 6.93 3gb3A1 PHE 42 HZ -0.04 0.07 -0.31 -0.04 7.32 7.00 3gb3A1 ASN 43 H 0.25 0.22 0.30 -0.55 8.53 8.76 3gb3A1 ASN 43 HA -0.03 0.35 1.11 -0.75 4.76 5.43 3gb3A1 ASN 43 HB2 0.08 -0.05 0.06 -0.04 2.88 2.92 3gb3A1 ASN 43 HB3 0.04 -0.01 0.00 -0.04 2.79 2.78 3gb3A1 ASN 43 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 3gb3A1 ASN 43 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 3gb3A1 VAL 44 H 0.06 0.51 0.38 -0.55 8.24 8.64 3gb3A1 VAL 44 HA 0.18 0.21 0.80 -0.75 4.13 4.56 3gb3A1 VAL 44 HB 0.51 0.10 -0.20 -0.04 2.12 2.49 3gb3A1 VAL 44 HG13 0.10 0.02 -0.06 -0.04 0.97 0.98 3gb3A1 VAL 44 HG23 0.27 0.00 -0.25 -0.04 0.95 0.93 3gb3A1 HIS 45 H 0.10 0.66 0.38 -0.55 8.41 9.01 3gb3A1 HIS 45 HA -0.02 0.21 1.17 -0.75 4.63 5.24 3gb3A1 HIS 45 HB2 -0.04 -0.04 0.12 -0.04 3.26 3.27 3gb3A1 HIS 45 HB3 -0.05 -0.01 0.28 -0.04 3.20 3.39 3gb3A1 HIS 45 HD2 0.02 0.14 -0.01 -0.04 6.97 7.07 3gb3A1 HIS 45 HE1 -0.15 -0.03 -0.06 -0.04 7.75 7.47 3gb3A1 ALA 46 H -0.07 0.74 0.37 -0.55 8.40 8.90 3gb3A1 ALA 46 HA -0.04 0.23 1.15 -0.75 4.34 4.93 3gb3A1 ALA 46 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.35 3gb3A1 VAL 47 H 0.04 0.72 0.39 -0.55 8.24 8.85 3gb3A1 VAL 47 HA 0.11 0.23 1.15 -0.75 4.13 4.87 3gb3A1 VAL 47 HB -0.03 0.00 0.11 -0.04 2.12 2.17 3gb3A1 VAL 47 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.71 3gb3A1 VAL 47 HG23 -0.29 -0.01 -0.24 -0.04 0.95 0.37 3gb3A1 CYS 48 H 0.38 0.86 0.34 -0.55 8.50 9.54 3gb3A1 CYS 48 HA 0.17 0.15 0.88 -0.75 4.58 5.02 3gb3A1 CYS 48 HB2 0.12 -0.02 0.02 -0.04 2.97 3.04 3gb3A1 CYS 48 HB3 0.19 0.08 0.12 -0.04 2.97 3.32 3gb3A1 GLU 49 H 0.11 0.63 0.29 -0.55 8.60 9.07 3gb3A1 GLU 49 HA 0.07 0.12 0.44 -0.75 4.29 4.17 3gb3A1 GLU 49 HB2 0.07 -0.02 0.00 -0.04 2.09 2.10 3gb3A1 GLU 49 HB3 0.06 0.00 0.12 -0.04 1.99 2.13 3gb3A1 GLU 49 HG2 0.06 0.02 -0.08 -0.04 2.34 2.30 3gb3A1 GLU 49 HG3 0.08 -0.01 -0.05 -0.04 2.34 2.32 3gb3A1 THR 50 H 0.07 0.10 -0.30 -0.55 8.28 7.60 3gb3A1 THR 50 HA 0.04 0.23 0.82 -0.75 4.39 4.73 3gb3A1 THR 50 HB 0.04 0.10 0.21 -0.04 4.32 4.63 3gb3A1 THR 50 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 3gb3A1 GLY 51 H 0.05 0.24 -0.37 -0.55 8.43 7.81 3gb3A1 GLY 51 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 3gb3A1 GLY 51 HA3 0.03 0.13 0.54 -0.51 4.01 4.20 3gb3A1 LYS 52 H 0.01 0.41 0.17 -0.55 8.42 8.45 3gb3A1 LYS 52 HA 0.04 0.10 0.85 -0.75 4.32 4.55 3gb3A1 LYS 52 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.80 3gb3A1 LYS 52 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.79 3gb3A1 LYS 52 HG2 -0.03 -0.00 -0.13 -0.04 1.46 1.26 3gb3A1 LYS 52 HG3 -0.05 0.17 -0.17 -0.04 1.46 1.37 3gb3A1 LYS 52 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 3gb3A1 LYS 52 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3gb3A1 LYS 52 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3gb3A1 LYS 52 HE3 -0.02 0.12 -0.05 -0.04 2.99 3.00 3gb3A1 LEU 53 H -0.09 0.11 0.07 -0.55 8.37 7.90 3gb3A1 LEU 53 HA -0.33 0.07 0.39 -0.75 4.35 3.73 3gb3A1 LEU 53 HB2 -0.72 -0.04 0.01 -0.04 1.64 0.84 3gb3A1 LEU 53 HB3 -0.73 0.06 0.04 -0.04 1.64 0.96 3gb3A1 LEU 53 HG -0.84 -0.09 -0.15 -0.04 1.64 0.52 3gb3A1 LEU 53 HD13 -1.00 -0.01 -0.11 -0.04 0.93 -0.23 3gb3A1 LEU 53 HD23 -1.63 0.03 -0.25 -0.04 0.89 -0.99 3gb3A1 PRO 54 HA -0.15 0.16 0.35 -0.51 4.44 4.29 3gb3A1 PRO 54 HB2 -0.16 -0.04 -0.01 -0.04 2.28 2.04 3gb3A1 PRO 54 HB3 -0.09 0.04 0.10 -0.04 2.02 2.02 3gb3A1 PRO 54 HG2 -0.05 0.02 -0.03 -0.04 2.03 1.93 3gb3A1 PRO 54 HG3 -0.05 0.13 0.04 -0.04 2.03 2.11 3gb3A1 PRO 54 HD2 -0.71 0.01 0.05 -0.04 3.68 2.99 3gb3A1 PRO 54 HD3 -0.29 0.08 0.20 -0.04 3.65 3.61 3gb3A1 MET 55 H -0.46 0.14 -0.47 -0.55 8.47 7.13 3gb3A1 MET 55 HA -0.23 0.25 0.75 -0.75 4.52 4.53 3gb3A1 MET 55 HB2 -0.36 -0.10 -0.13 -0.04 2.15 1.52 3gb3A1 MET 55 HB3 -0.36 0.00 -0.35 -0.04 2.03 1.29 3gb3A1 MET 55 HG2 -0.68 -0.08 -0.22 -0.04 2.63 1.62 3gb3A1 MET 55 HG3 -0.50 0.25 -0.41 -0.04 2.56 1.86 3gb3A1 MET 55 HE3 -0.49 0.00 -0.20 -0.04 2.10 1.37 3gb3A1 SER 56 H -0.21 0.51 0.16 -0.55 8.46 8.38 3gb3A1 SER 56 HA -0.09 0.09 0.47 -0.75 4.49 4.21 3gb3A1 SER 56 HB2 -0.11 0.08 0.26 -0.04 3.95 4.14 3gb3A1 SER 56 HB3 -0.20 -0.06 0.14 -0.04 3.93 3.77 3gb3A1 TRP 57 H 0.18 0.21 0.13 -0.55 7.97 7.94 3gb3A1 TRP 57 HA -0.11 0.10 0.43 -0.75 4.62 4.28 3gb3A1 TRP 57 HB2 -0.06 0.03 0.03 -0.04 3.23 3.19 3gb3A1 TRP 57 HB3 -0.03 -0.01 -0.13 -0.04 3.23 3.02 3gb3A1 TRP 57 HD1 -0.08 0.04 -0.03 -0.04 7.22 7.11 3gb3A1 TRP 57 HE1 -0.07 -0.01 -0.14 -0.04 10.20 9.94 3gb3A1 TRP 57 HE3 -0.03 -0.05 -0.12 -0.04 7.59 7.35 3gb3A1 TRP 57 HZ2 -0.02 0.10 -0.27 -0.04 7.44 7.20 3gb3A1 TRP 57 HZ3 -0.00 -0.01 -0.21 -0.04 7.13 6.87 3gb3A1 TRP 57 HH2 -0.01 -0.03 -0.44 -0.04 7.19 6.68 3gb3A1 LYS 58 H 0.05 0.04 -0.37 -0.55 8.42 7.59 3gb3A1 LYS 58 HA 0.21 0.09 0.06 -0.75 4.32 3.93 3gb3A1 LYS 58 HB2 -0.11 -0.01 -0.09 -0.04 1.87 1.61 3gb3A1 LYS 58 HB3 0.32 0.03 -0.20 -0.04 1.79 1.90 3gb3A1 LYS 58 HG2 0.08 -0.02 -0.09 -0.04 1.46 1.39 3gb3A1 LYS 58 HG3 0.15 0.00 -0.34 -0.04 1.46 1.23 3gb3A1 LYS 58 HD2 0.19 -0.04 -0.23 -0.04 1.69 1.57 3gb3A1 LYS 58 HD3 0.14 -0.07 -0.20 -0.04 1.68 1.51 3gb3A1 LYS 58 HE2 0.11 -0.09 -0.63 -0.04 2.99 2.35 3gb3A1 LYS 58 HE3 0.08 -0.00 -0.20 -0.04 2.99 2.83 3gb3A1 PRO 59 HA 0.27 0.12 0.43 -0.51 4.44 4.75 3gb3A1 PRO 59 HB2 -0.06 0.05 -0.16 -0.04 2.28 2.08 3gb3A1 PRO 59 HB3 0.15 0.02 -0.03 -0.04 2.02 2.11 3gb3A1 PRO 59 HG2 -0.42 0.00 -0.09 -0.04 2.03 1.48 3gb3A1 PRO 59 HG3 -0.67 0.02 -0.11 -0.04 2.03 1.23 3gb3A1 PRO 59 HD2 -0.19 0.47 -0.31 -0.04 3.68 3.61 3gb3A1 PRO 59 HD3 -0.25 -0.02 -0.08 -0.04 3.65 3.25 3gb3A1 ILE 60 H 0.08 0.40 -0.81 -0.55 8.25 7.37 3gb3A1 ILE 60 HA -0.01 0.06 0.34 -0.75 4.18 3.82 3gb3A1 ILE 60 HB 0.28 0.25 -0.07 -0.04 1.89 2.31 3gb3A1 ILE 60 HG12 -0.18 0.10 -0.15 -0.04 1.49 1.22 3gb3A1 ILE 60 HG13 -0.43 -0.02 -0.15 -0.04 1.21 0.57 3gb3A1 ILE 60 HG23 0.17 -0.03 -0.16 -0.04 0.93 0.87 3gb3A1 ILE 60 HD13 -0.19 -0.02 -0.27 -0.04 0.88 0.36 3gb3A1 CYS 61 H 0.25 0.48 -0.46 -0.55 8.50 8.23 3gb3A1 CYS 61 HA 0.17 0.01 0.08 -0.75 4.58 4.08 3gb3A1 CYS 61 HB2 0.16 -0.02 -0.11 -0.04 2.97 2.96 3gb3A1 CYS 61 HB3 0.25 0.09 0.02 -0.04 2.97 3.28 3gb3A1 HIS 62 H 0.24 0.15 -0.49 -0.55 8.41 7.77 3gb3A1 HIS 62 HA 0.17 0.16 0.24 -0.75 4.63 4.46 3gb3A1 HIS 62 HB2 0.39 0.02 -0.09 -0.04 3.26 3.54 3gb3A1 HIS 62 HB3 0.24 -0.02 -0.13 -0.04 3.20 3.25 3gb3A1 HIS 62 HD2 0.36 -0.03 -0.16 -0.04 6.97 7.10 3gb3A1 HIS 62 HE1 0.21 -0.06 -0.26 -0.04 7.75 7.60 3gb3A1 LEU 63 H -0.18 0.37 -0.45 -0.55 8.37 7.56 3gb3A1 LEU 63 HA 0.14 0.09 0.52 -0.75 4.35 4.34 3gb3A1 LEU 63 HB2 0.00 0.09 -0.11 -0.04 1.64 1.58 3gb3A1 LEU 63 HB3 -0.01 -0.05 -0.19 -0.04 1.64 1.35 3gb3A1 LEU 63 HG -0.41 0.01 -0.16 -0.04 1.64 1.04 3gb3A1 LEU 63 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 3gb3A1 LEU 63 HD23 0.05 0.00 -0.25 -0.04 0.89 0.64 3gb3A1 ILE 64 H 0.11 0.33 -0.30 -0.55 8.25 7.84 3gb3A1 ILE 64 HA 0.19 0.17 0.53 -0.75 4.18 4.32 3gb3A1 ILE 64 HB 0.19 -0.02 -0.13 -0.04 1.89 1.88 3gb3A1 ILE 64 HG12 0.16 0.12 -0.21 -0.04 1.49 1.52 3gb3A1 ILE 64 HG13 0.13 0.14 -0.11 -0.04 1.21 1.33 3gb3A1 ILE 64 HG23 0.20 -0.02 -0.26 -0.04 0.93 0.82 3gb3A1 ILE 64 HD13 0.13 -0.03 -0.20 -0.04 0.88 0.74 3gb3A1 GLU 68 HA -0.82 -0.05 0.10 -0.75 4.29 2.76 3gb3A1 GLU 68 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 3gb3A1 GLU 68 HB3 -0.81 -0.05 -0.06 -0.04 1.99 1.02 3gb3A1 GLU 68 HG2 0.05 0.10 2.54 -0.04 2.34 4.99 3gb3A1 GLU 68 HG3 -0.43 0.02 -0.03 -0.04 2.34 1.86 3gb3A1 PRO 69 HA -0.15 0.11 0.20 -0.51 4.44 4.09 3gb3A1 PRO 69 HB2 -0.06 -0.05 -0.13 -0.04 2.28 1.99 3gb3A1 PRO 69 HB3 -0.06 0.05 -0.04 -0.04 2.02 1.93 3gb3A1 PRO 69 HG2 -0.35 -0.02 -0.07 -0.04 2.03 1.54 3gb3A1 PRO 69 HG3 -0.17 0.04 -0.08 -0.04 2.03 1.79 3gb3A1 PRO 69 HD2 -0.76 0.08 0.04 -0.04 3.68 3.00 3gb3A1 PRO 69 HD3 -0.20 0.22 0.01 -0.04 3.65 3.64 3gb3A1 PHE 70 H -1.64 0.15 -0.41 -0.55 8.34 5.88 3gb3A1 PHE 70 HA -0.52 -0.02 0.31 -0.75 4.62 3.64 3gb3A1 PHE 70 HB2 -1.34 0.06 -0.12 -0.04 3.15 1.70 3gb3A1 PHE 70 HB3 -0.55 0.03 -0.34 -0.04 3.06 2.15 3gb3A1 PHE 70 HD2 -1.06 0.05 -0.29 -0.04 7.28 5.94 3gb3A1 PHE 70 HE2 -1.00 0.02 -0.17 -0.04 7.38 6.19 3gb3A1 PHE 70 HZ 0.01 0.02 -0.17 -0.04 7.32 7.15 3gb3A1 PHE 71 H -0.60 0.49 -0.53 -0.55 8.34 7.14 3gb3A1 PHE 71 HA -0.33 0.28 0.94 -0.75 4.62 4.76 3gb3A1 PHE 71 HB2 -1.01 0.14 -0.07 -0.04 3.15 2.17 3gb3A1 PHE 71 HB3 -0.79 -0.15 0.08 -0.04 3.06 2.17 3gb3A1 PHE 71 HD2 -0.89 0.11 -0.17 -0.04 7.28 6.28 3gb3A1 PHE 71 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.13 3gb3A1 PHE 71 HZ 0.14 0.05 -0.21 -0.04 7.32 7.26 3gb3A1 ALA 72 H 0.07 0.30 -0.30 -0.55 8.40 7.92 3gb3A1 ALA 72 HA 0.20 0.14 0.62 -0.75 4.34 4.55 3gb3A1 ALA 72 HB3 0.16 -0.03 -0.11 -0.04 1.41 1.39 3gb3A1 ARG 73 H 0.19 0.62 0.38 -0.55 8.46 9.10 3gb3A1 ARG 73 HA 0.22 0.22 0.87 -0.75 4.34 4.90 3gb3A1 ARG 73 HB2 0.11 0.15 -0.22 -0.04 1.90 1.90 3gb3A1 ARG 73 HB3 0.13 -0.08 0.20 -0.04 1.80 2.01 3gb3A1 ARG 73 HG2 0.05 -0.09 -0.41 -0.04 1.67 1.18 3gb3A1 ARG 73 HG3 0.03 0.11 0.00 -0.04 1.67 1.77 3gb3A1 ARG 73 HD2 -0.03 -0.10 -0.08 -0.04 3.22 2.97 3gb3A1 ARG 73 HD3 -0.07 -0.07 -0.05 -0.04 3.22 3.00 3gb3A1 TYR 74 H 0.31 0.23 0.13 -0.55 8.29 8.40 3gb3A1 TYR 74 HA -0.05 0.14 0.95 -0.75 4.56 4.84 3gb3A1 TYR 74 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.03 3gb3A1 TYR 74 HB3 -0.07 0.20 -0.09 -0.04 2.98 2.98 3gb3A1 TYR 74 HD2 -0.39 0.10 -0.47 -0.04 7.15 6.35 3gb3A1 TYR 74 HE2 -0.41 0.05 -0.17 -0.04 6.85 6.28 3gb3A1 PRO 75 HA 0.05 0.14 0.70 -0.51 4.44 4.82 3gb3A1 PRO 75 HB2 0.01 0.10 0.06 -0.04 2.28 2.41 3gb3A1 PRO 75 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 3gb3A1 PRO 75 HG2 -0.02 -0.02 -0.15 -0.04 2.03 1.80 3gb3A1 PRO 75 HG3 -0.01 0.07 -0.00 -0.04 2.03 2.05 3gb3A1 PRO 75 HD2 -0.16 0.01 0.08 -0.04 3.68 3.56 3gb3A1 PRO 75 HD3 -0.12 0.34 0.15 -0.04 3.65 3.97 3gb3A1 ASP 76 H 0.05 0.10 0.15 -0.55 8.40 8.14 3gb3A1 ASP 76 HA 0.06 0.00 0.52 -0.75 4.63 4.46 3gb3A1 ASP 76 HB2 0.03 -0.01 0.12 -0.04 2.71 2.82 3gb3A1 ASP 76 HB3 0.03 0.00 -0.00 -0.04 2.70 2.69 3gb3A1 GLY 77 H 0.03 0.15 0.07 -0.55 8.43 8.14 3gb3A1 GLY 77 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 3gb3A1 GLY 77 HA3 0.01 0.21 0.66 -0.51 4.01 4.39 3gb3A1 ILE 78 H 0.03 0.51 -0.27 -0.55 8.25 7.97 3gb3A1 ILE 78 HA -0.05 0.17 0.79 -0.75 4.18 4.35 3gb3A1 ILE 78 HB -0.07 0.02 -0.04 -0.04 1.89 1.76 3gb3A1 ILE 78 HG12 -0.12 0.06 -0.10 -0.04 1.49 1.30 3gb3A1 ILE 78 HG13 -0.06 -0.06 -0.50 -0.04 1.21 0.55 3gb3A1 ILE 78 HG23 -0.48 0.03 -0.17 -0.04 0.93 0.28 3gb3A1 ILE 78 HD13 -0.17 -0.01 -0.26 -0.04 0.88 0.41 3gb3A1 SER 79 H -0.01 0.13 -0.01 -0.55 8.46 8.02 3gb3A1 SER 79 HA 0.02 0.03 0.39 -0.75 4.49 4.17 3gb3A1 SER 79 HB2 0.01 0.00 -0.05 -0.04 3.95 3.88 3gb3A1 SER 79 HB3 0.03 0.00 -0.08 -0.04 3.93 3.84 3gb3A1 HIS 80 H -0.02 0.15 0.07 -0.55 8.41 8.07 3gb3A1 HIS 80 HA -1.06 0.14 0.55 -0.75 4.63 3.50 3gb3A1 HIS 80 HB2 -0.35 0.13 0.09 -0.04 3.26 3.08 3gb3A1 HIS 80 HB3 -0.28 -0.08 0.20 -0.04 3.20 2.99 3gb3A1 HIS 80 HD2 -0.09 0.01 0.02 -0.04 6.97 6.88 3gb3A1 HIS 80 HE1 -0.23 0.21 -0.09 -0.04 7.75 7.60 3gb3A1 PHE 81 H 0.07 0.37 -0.06 -0.55 8.34 8.17 3gb3A1 PHE 81 HA -0.08 0.11 0.26 -0.75 4.62 4.16 3gb3A1 PHE 81 HB2 -0.00 0.10 0.02 -0.04 3.15 3.22 3gb3A1 PHE 81 HB3 0.00 -0.05 -0.01 -0.04 3.06 2.96 3gb3A1 PHE 81 HD2 -0.03 0.06 -0.22 -0.04 7.28 7.05 3gb3A1 PHE 81 HE2 0.01 -0.01 -0.36 -0.04 7.38 6.97 3gb3A1 PHE 81 HZ 0.09 0.08 -0.20 -0.04 7.32 7.26 3gb3A1 ALA 82 H 0.16 0.11 -0.33 -0.55 8.40 7.79 3gb3A1 ALA 82 HA -0.11 0.09 0.15 -0.75 4.34 3.71 3gb3A1 ALA 82 HB3 0.05 0.02 -0.23 -0.04 1.41 1.21 3gb3A1 GLN 83 H -0.54 0.12 -0.32 -0.55 8.47 7.19 3gb3A1 GLN 83 HA -0.36 0.10 0.60 -0.75 4.36 3.93 3gb3A1 GLN 83 HB2 -0.58 0.04 0.10 -0.04 2.15 1.67 3gb3A1 GLN 83 HB3 -0.35 -0.07 -0.10 -0.04 2.02 1.45 3gb3A1 GLN 83 HG2 -1.96 0.02 0.01 -0.04 2.40 0.42 3gb3A1 GLN 83 HG3 -1.81 -0.06 0.02 -0.04 2.39 0.50 3gb3A1 GLN 83 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 3gb3A1 GLN 83 HE22 -0.64 0.57 0.13 -0.04 7.69 7.71 3gb3A1 GLU 84 H -0.23 0.62 -0.04 -0.55 8.60 8.40 3gb3A1 GLU 84 HA -0.13 0.02 0.29 -0.75 4.29 3.71 3gb3A1 GLU 84 HB2 -0.31 0.10 0.04 -0.04 2.09 1.88 3gb3A1 GLU 84 HB3 -0.25 -0.04 0.07 -0.04 1.99 1.72 3gb3A1 GLU 84 HG2 -0.10 0.04 -0.11 -0.04 2.34 2.13 3gb3A1 GLU 84 HG3 -0.06 -0.03 -0.22 -0.04 2.34 1.99 3gb3A1 CYS 85 H -0.28 0.12 -1.06 -0.55 8.50 6.73 3gb3A1 CYS 85 HA -0.61 0.04 0.27 -0.75 4.58 3.52 3gb3A1 CYS 85 HB2 -0.39 0.22 -0.10 -0.04 2.97 2.66 3gb3A1 CYS 85 HB3 -0.34 -0.05 -0.27 -0.04 2.97 2.26 3gb3A1 PHE 86 H 0.16 0.50 -0.18 -0.55 8.34 8.27 3gb3A1 PHE 86 HA 0.04 -0.09 0.57 -0.75 4.62 4.39 3gb3A1 PHE 86 HB2 0.11 0.09 0.07 -0.04 3.15 3.38 3gb3A1 PHE 86 HB3 -0.00 -0.02 0.05 -0.04 3.06 3.04 3gb3A1 PHE 86 HD2 -0.04 0.10 0.02 -0.04 7.28 7.32 3gb3A1 PHE 86 HE2 -0.15 -0.00 -0.20 -0.04 7.38 6.98 3gb3A1 PHE 86 HZ -0.40 -0.06 -0.16 -0.04 7.32 6.65 3gb3A1 PRO 87 HA 0.28 0.03 0.34 -0.51 4.44 4.58 3gb3A1 PRO 87 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 3gb3A1 PRO 87 HB3 0.07 0.00 0.11 -0.04 2.02 2.16 3gb3A1 PRO 87 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3gb3A1 PRO 87 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 3gb3A1 PRO 87 HD2 0.09 0.10 0.02 -0.04 3.68 3.85 3gb3A1 PRO 87 HD3 0.07 0.12 0.42 -0.04 3.65 4.21 3gb3A1 GLU 88 H 0.11 0.22 0.06 -0.55 8.60 8.45 3gb3A1 GLU 88 HA -0.01 -0.01 0.29 -0.75 4.29 3.82 3gb3A1 GLU 88 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 3gb3A1 GLU 88 HB3 -0.15 0.13 -0.05 -0.04 1.99 1.88 3gb3A1 GLU 88 HG2 -0.07 -0.09 0.06 -0.04 2.34 2.21 3gb3A1 GLU 88 HG3 0.01 -0.04 0.04 -0.04 2.34 2.32 3gb3A1 GLY 89 H -0.29 0.47 -0.07 -0.55 8.43 7.99 3gb3A1 GLY 89 HA2 -1.30 -0.08 0.15 -0.51 4.01 2.27 3gb3A1 GLY 89 HA3 -0.25 0.27 0.82 -0.51 4.01 4.33 3gb3A1 LEU 90 H -0.11 0.26 0.31 -0.55 8.37 8.28 3gb3A1 LEU 90 HA 0.00 0.22 0.93 -0.75 4.35 4.75 3gb3A1 LEU 90 HB2 0.09 0.11 0.05 -0.04 1.64 1.85 3gb3A1 LEU 90 HB3 -0.13 0.00 -0.21 -0.04 1.64 1.26 3gb3A1 LEU 90 HG 0.15 -0.07 -0.30 -0.04 1.64 1.39 3gb3A1 LEU 90 HD13 0.04 -0.00 -0.17 -0.04 0.93 0.76 3gb3A1 LEU 90 HD23 -0.13 0.00 -0.09 -0.04 0.89 0.63 3gb3A1 SER 91 H 0.10 0.48 0.37 -0.55 8.46 8.86 3gb3A1 SER 91 HA 0.11 0.00 1.03 -0.75 4.49 4.89 3gb3A1 SER 91 HB2 -0.07 0.00 0.20 -0.04 3.95 4.04 3gb3A1 SER 91 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 3gb3A1 ILE 92 H -0.03 0.55 0.41 -0.55 8.25 8.63 3gb3A1 ILE 92 HA -0.00 0.45 1.07 -0.75 4.18 4.94 3gb3A1 ILE 92 HB -0.41 -0.09 0.07 -0.04 1.89 1.42 3gb3A1 ILE 92 HG12 0.04 0.09 -0.10 -0.04 1.49 1.48 3gb3A1 ILE 92 HG13 0.28 -0.09 -0.45 -0.04 1.21 0.90 3gb3A1 ILE 92 HG23 -0.28 0.00 -0.21 -0.04 0.93 0.40 3gb3A1 ILE 92 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 3gb3A1 ASP 93 H -0.01 0.56 0.37 -0.55 8.40 8.77 3gb3A1 ASP 93 HA 0.12 0.34 0.95 -0.75 4.63 5.29 3gb3A1 ASP 93 HB2 0.05 -0.02 0.23 -0.04 2.71 2.92 3gb3A1 ASP 93 HB3 0.07 0.00 0.09 -0.04 2.70 2.82 3gb3A1 ARG 94 H 0.07 0.58 0.37 -0.55 8.46 8.93 3gb3A1 ARG 94 HA -0.16 0.32 1.12 -0.75 4.34 4.87 3gb3A1 ARG 94 HB2 -0.17 -0.01 -0.27 -0.04 1.90 1.41 3gb3A1 ARG 94 HB3 0.11 -0.03 -0.03 -0.04 1.80 1.80 3gb3A1 ARG 94 HG2 -0.23 -0.04 -0.36 -0.04 1.67 1.00 3gb3A1 ARG 94 HG3 -0.68 0.02 -0.19 -0.04 1.67 0.78 3gb3A1 ARG 94 HD2 0.33 -0.02 -0.24 -0.04 3.22 3.26 3gb3A1 ARG 94 HD3 -0.24 -0.02 -0.23 -0.04 3.22 2.68 3gb3A1 THR 95 H -0.18 0.72 0.45 -0.55 8.28 8.72 3gb3A1 THR 95 HA 0.01 0.00 0.98 -0.75 4.39 4.63 3gb3A1 THR 95 HB -0.07 0.00 0.21 -0.04 4.32 4.41 3gb3A1 THR 95 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3gb3A1 VAL 96 H 0.04 0.70 0.27 -0.55 8.24 8.70 3gb3A1 VAL 96 HA -0.12 0.35 0.74 -0.75 4.13 4.34 3gb3A1 VAL 96 HB 0.08 -0.07 0.13 -0.04 2.12 2.22 3gb3A1 VAL 96 HG13 -0.50 -0.01 -0.31 -0.04 0.97 0.10 3gb3A1 VAL 96 HG23 -0.31 0.00 -0.20 -0.04 0.95 0.40 3gb3A1 ARG 97 H -0.07 0.65 0.19 -0.55 8.46 8.67 3gb3A1 ARG 97 HA 0.01 0.14 0.93 -0.75 4.34 4.67 3gb3A1 ARG 97 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 3gb3A1 ARG 97 HB3 -0.01 0.01 0.22 -0.04 1.80 1.98 3gb3A1 ARG 97 HG2 0.01 -0.01 -0.40 -0.04 1.67 1.23 3gb3A1 ARG 97 HG3 -0.01 0.07 -0.05 -0.04 1.67 1.64 3gb3A1 ARG 97 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 3gb3A1 ARG 97 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 3gb3A1 PHE 98 H 0.18 0.72 0.27 -0.55 8.34 8.97 3gb3A1 PHE 98 HA 0.13 0.19 0.84 -0.75 4.62 5.03 3gb3A1 PHE 98 HB2 -0.13 0.08 0.01 -0.04 3.15 3.07 3gb3A1 PHE 98 HB3 0.03 0.00 -0.15 -0.04 3.06 2.90 3gb3A1 PHE 98 HD2 0.13 0.10 -0.21 -0.04 7.28 7.26 3gb3A1 PHE 98 HE2 0.23 0.02 -0.15 -0.04 7.38 7.44 3gb3A1 PHE 98 HZ 0.17 0.02 -0.10 -0.04 7.32 7.37 3gb3A1 GLU 99 H 0.22 0.55 0.31 -0.55 8.60 9.13 3gb3A1 GLU 99 HA 0.09 0.01 0.36 -0.75 4.29 3.99 3gb3A1 GLU 99 HB2 0.13 -0.08 0.20 -0.04 2.09 2.30 3gb3A1 GLU 99 HB3 0.09 0.00 0.11 -0.04 1.99 2.15 3gb3A1 GLU 99 HG2 0.20 0.00 0.05 -0.04 2.34 2.56 3gb3A1 GLU 99 HG3 0.27 0.22 0.19 -0.04 2.34 2.97 3gb3A1 ASN 100 H 0.03 0.12 0.23 -0.55 8.53 8.37 3gb3A1 ASN 100 HA 0.01 0.02 0.38 -0.75 4.76 4.42 3gb3A1 ASN 100 HB2 0.04 0.11 0.07 -0.04 2.88 3.06 3gb3A1 ASN 100 HB3 0.02 -0.02 0.20 -0.04 2.79 2.95 3gb3A1 ASN 100 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 3gb3A1 ASN 100 HD22 0.01 0.03 0.10 -0.04 7.74 7.84 3gb3A1 ASP 101 H -0.00 0.46 -0.09 -0.55 8.40 8.22 3gb3A1 ASP 101 HA -0.09 0.03 0.65 -0.75 4.63 4.46 3gb3A1 ASP 101 HB2 0.01 0.16 -0.43 -0.04 2.71 2.41 3gb3A1 ASP 101 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.57 3gb3A1 GLY 102 H -0.89 -0.10 0.12 -0.55 8.43 7.02 3gb3A1 GLY 102 HA2 -0.43 0.26 0.18 -0.51 4.01 3.51 3gb3A1 GLY 102 HA3 -1.93 -0.10 0.04 -0.51 4.01 1.51 3gb3A1 THR 103 H -0.10 0.63 0.32 -0.55 8.28 8.59 3gb3A1 THR 103 HA 0.16 0.25 1.07 -0.75 4.39 5.12 3gb3A1 THR 103 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 3gb3A1 THR 103 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.05 3gb3A1 MET 104 H 0.34 0.71 0.33 -0.55 8.47 9.30 3gb3A1 MET 104 HA 0.31 0.26 1.13 -0.75 4.52 5.46 3gb3A1 MET 104 HB2 0.38 -0.05 0.14 -0.04 2.15 2.57 3gb3A1 MET 104 HB3 0.31 0.02 -0.14 -0.04 2.03 2.18 3gb3A1 MET 104 HG2 0.27 -0.01 -0.12 -0.04 2.63 2.72 3gb3A1 MET 104 HG3 0.83 -0.04 -0.14 -0.04 2.56 3.17 3gb3A1 MET 104 HE3 0.22 0.01 -0.23 -0.04 2.10 2.07 3gb3A1 THR 105 H 0.15 0.69 0.34 -0.55 8.28 8.92 3gb3A1 THR 105 HA 0.10 0.33 1.16 -0.75 4.39 5.22 3gb3A1 THR 105 HB 0.08 -0.06 0.19 -0.04 4.32 4.49 3gb3A1 THR 105 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 3gb3A1 SER 106 H 0.14 0.64 0.40 -0.55 8.46 9.09 3gb3A1 SER 106 HA 0.11 0.33 1.23 -0.75 4.49 5.41 3gb3A1 SER 106 HB2 0.00 0.05 -0.08 -0.04 3.95 3.89 3gb3A1 SER 106 HB3 0.14 -0.07 -0.22 -0.04 3.93 3.73 3gb3A1 HIS 107 H 0.16 0.59 0.45 -0.55 8.41 9.06 3gb3A1 HIS 107 HA 0.18 0.32 1.15 -0.75 4.63 5.53 3gb3A1 HIS 107 HB2 0.06 -0.03 0.12 -0.04 3.26 3.37 3gb3A1 HIS 107 HB3 0.04 -0.10 0.25 -0.04 3.20 3.35 3gb3A1 HIS 107 HD2 0.03 -0.06 -0.11 -0.04 6.97 6.79 3gb3A1 HIS 107 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 3gb3A1 HIS 108 H -0.03 0.78 0.45 -0.55 8.41 9.07 3gb3A1 HIS 108 HA -0.15 0.32 1.29 -0.75 4.63 5.34 3gb3A1 HIS 108 HB2 0.10 -0.13 0.04 -0.04 3.26 3.23 3gb3A1 HIS 108 HB3 -0.27 0.05 -0.01 -0.04 3.20 2.93 3gb3A1 HIS 108 HD2 0.02 -0.08 -0.53 -0.04 6.97 6.33 3gb3A1 HIS 108 HE1 0.20 0.12 -0.15 -0.04 7.75 7.87 3gb3A1 THR 109 H -0.17 0.61 0.47 -0.55 8.28 8.64 3gb3A1 THR 109 HA -0.02 0.20 1.06 -0.75 4.39 4.87 3gb3A1 THR 109 HB 0.02 0.07 0.07 -0.04 4.32 4.44 3gb3A1 THR 109 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 3gb3A1 TYR 110 H 0.19 0.53 0.35 -0.55 8.29 8.81 3gb3A1 TYR 110 HA 0.17 0.28 1.09 -0.75 4.56 5.35 3gb3A1 TYR 110 HB2 0.13 -0.06 0.17 -0.04 3.06 3.26 3gb3A1 TYR 110 HB3 0.27 0.01 -0.04 -0.04 2.98 3.18 3gb3A1 TYR 110 HD2 0.28 0.07 -0.21 -0.04 7.15 7.25 3gb3A1 TYR 110 HE2 0.21 0.02 -0.21 -0.04 6.85 6.83 3gb3A1 GLU 111 H 0.20 0.68 0.39 -0.55 8.60 9.33 3gb3A1 GLU 111 HA 0.17 0.22 0.96 -0.75 4.29 4.89 3gb3A1 GLU 111 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 3gb3A1 GLU 111 HB3 0.08 0.05 0.02 -0.04 1.99 2.10 3gb3A1 GLU 111 HG2 0.07 -0.06 -0.42 -0.04 2.34 1.88 3gb3A1 GLU 111 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.23 3gb3A1 LEU 112 H 0.22 0.28 0.16 -0.55 8.37 8.47 3gb3A1 LEU 112 HA 0.00 0.21 0.84 -0.75 4.35 4.65 3gb3A1 LEU 112 HB2 0.06 -0.02 0.01 -0.04 1.64 1.64 3gb3A1 LEU 112 HB3 0.16 0.04 0.19 -0.04 1.64 1.98 3gb3A1 LEU 112 HG -0.09 -0.10 -0.24 -0.04 1.64 1.17 3gb3A1 LEU 112 HD13 -0.38 0.07 -0.26 -0.04 0.93 0.31 3gb3A1 LEU 112 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.67 3gb3A1 ASP 113 H 0.01 0.86 0.23 -0.55 8.40 8.95 3gb3A1 ASP 113 HA 0.02 0.14 0.81 -0.75 4.63 4.84 3gb3A1 ASP 113 HB2 0.05 0.02 -0.02 -0.04 2.71 2.72 3gb3A1 ASP 113 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 3gb3A1 ASP 114 H -0.02 0.24 -0.09 -0.55 8.40 7.98 3gb3A1 ASP 114 HA -0.04 0.05 0.36 -0.75 4.63 4.24 3gb3A1 ASP 114 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.65 3gb3A1 ASP 114 HB3 -0.01 0.06 0.36 -0.04 2.70 3.07 3gb3A1 THR 115 H -0.03 0.20 0.23 -0.55 8.28 8.14 3gb3A1 THR 115 HA -0.13 0.28 0.90 -0.75 4.39 4.69 3gb3A1 THR 115 HB -0.04 0.15 0.31 -0.04 4.32 4.71 3gb3A1 THR 115 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 3gb3A1 CYS 116 H -0.02 0.31 -0.16 -0.55 8.50 8.08 3gb3A1 CYS 116 HA 0.09 0.32 0.95 -0.75 4.58 5.19 3gb3A1 CYS 116 HB2 0.05 -0.04 -0.00 -0.04 2.97 2.94 3gb3A1 CYS 116 HB3 0.05 -0.00 0.08 -0.04 2.97 3.06 3gb3A1 VAL 117 H 0.20 0.59 0.30 -0.55 8.24 8.78 3gb3A1 VAL 117 HA 0.01 0.23 1.02 -0.75 4.13 4.64 3gb3A1 VAL 117 HB 0.16 -0.01 0.11 -0.04 2.12 2.34 3gb3A1 VAL 117 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 3gb3A1 VAL 117 HG23 -0.51 0.02 -0.17 -0.04 0.95 0.24 3gb3A1 VAL 118 H 0.16 0.77 0.35 -0.55 8.24 8.97 3gb3A1 VAL 118 HA 0.22 0.23 1.06 -0.75 4.13 4.89 3gb3A1 VAL 118 HB 0.15 0.01 0.17 -0.04 2.12 2.40 3gb3A1 VAL 118 HG13 0.29 -0.01 -0.12 -0.04 0.97 1.09 3gb3A1 VAL 118 HG23 0.16 -0.01 -0.13 -0.04 0.95 0.93 3gb3A1 SER 119 H 0.21 0.76 0.48 -0.55 8.46 9.36 3gb3A1 SER 119 HA -0.10 0.00 1.22 -0.75 4.49 4.85 3gb3A1 SER 119 HB2 -0.21 0.00 -0.02 -0.04 3.95 3.68 3gb3A1 SER 119 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.83 3gb3A1 ARG 120 H -0.11 0.61 0.42 -0.55 8.46 8.84 3gb3A1 ARG 120 HA 0.13 0.24 1.11 -0.75 4.34 5.06 3gb3A1 ARG 120 HB2 0.01 -0.03 0.17 -0.04 1.90 2.00 3gb3A1 ARG 120 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 3gb3A1 ARG 120 HG2 0.14 0.05 -0.04 -0.04 1.67 1.78 3gb3A1 ARG 120 HG3 0.09 -0.05 -0.36 -0.04 1.67 1.31 3gb3A1 ARG 120 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3gb3A1 ARG 120 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3gb3A1 ILE 121 H 0.02 0.77 0.44 -0.55 8.25 8.93 3gb3A1 ILE 121 HA -0.13 0.39 1.16 -0.75 4.18 4.85 3gb3A1 ILE 121 HB -0.09 -0.02 0.04 -0.04 1.89 1.77 3gb3A1 ILE 121 HG12 -0.63 0.00 -0.10 -0.04 1.49 0.72 3gb3A1 ILE 121 HG13 -0.17 -0.14 -0.49 -0.04 1.21 0.38 3gb3A1 ILE 121 HG23 -0.28 -0.03 -0.27 -0.04 0.93 0.32 3gb3A1 ILE 121 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 3gb3A1 THR 122 H 0.01 0.52 0.42 -0.55 8.28 8.67 3gb3A1 THR 122 HA -0.05 0.00 0.95 -0.75 4.39 4.53 3gb3A1 THR 122 HB -0.02 0.00 0.22 -0.04 4.32 4.48 3gb3A1 THR 122 HG23 0.06 0.00 0.10 -0.04 1.22 1.34 3gb3A1 VAL 123 H -0.09 0.60 0.33 -0.55 8.24 8.54 3gb3A1 VAL 123 HA 0.04 0.38 1.13 -0.75 4.13 4.92 3gb3A1 VAL 123 HB 0.02 0.00 -0.25 -0.04 2.12 1.84 3gb3A1 VAL 123 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 3gb3A1 VAL 123 HG23 0.12 0.00 -0.33 -0.04 0.95 0.71 3gb3A1 ASN 124 H 0.07 0.74 0.39 -0.55 8.53 9.18 3gb3A1 ASN 124 HA 0.02 0.09 0.97 -0.75 4.76 5.09 3gb3A1 ASN 124 HB2 0.06 0.03 0.22 -0.04 2.88 3.14 3gb3A1 ASN 124 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 3gb3A1 ASN 124 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 3gb3A1 ASN 124 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 3gb3A1 CYS 125 H 0.07 0.75 0.32 -0.55 8.50 9.10 3gb3A1 CYS 125 HA 0.31 0.29 1.05 -0.75 4.58 5.48 3gb3A1 CYS 125 HB2 -0.07 -0.05 0.36 -0.04 2.97 3.16 3gb3A1 CYS 125 HB3 -0.53 -0.05 0.00 -0.04 2.97 2.35 3gb3A1 ASP 126 H 0.33 0.73 0.36 -0.55 8.40 9.27 3gb3A1 ASP 126 HA 0.20 0.08 1.23 -0.75 4.63 5.39 3gb3A1 ASP 126 HB2 0.10 0.08 0.06 -0.04 2.71 2.92 3gb3A1 ASP 126 HB3 0.08 0.01 0.08 -0.04 2.70 2.83 3gb3A1 GLY 127 H 0.11 0.15 0.21 -0.55 8.43 8.36 3gb3A1 GLY 127 HA2 0.04 0.08 0.31 -0.51 4.01 3.93 3gb3A1 GLY 127 HA3 -0.01 0.10 0.37 -0.51 4.01 3.97 3gb3A1 PHE 128 H 0.33 0.03 -0.22 -0.55 8.34 7.91 3gb3A1 PHE 128 HA -0.00 0.02 0.68 -0.75 4.62 4.57 3gb3A1 PHE 128 HB2 -0.02 0.03 -0.07 -0.04 3.15 3.05 3gb3A1 PHE 128 HB3 -0.06 0.02 -0.12 -0.04 3.06 2.85 3gb3A1 PHE 128 HD2 -0.08 -0.07 -0.31 -0.04 7.28 6.78 3gb3A1 PHE 128 HE2 -0.26 0.10 -0.21 -0.04 7.38 6.97 3gb3A1 PHE 128 HZ 0.22 0.06 -0.36 -0.04 7.32 7.21 3gb3A1 GLN 129 H 0.04 0.04 0.18 -0.55 8.47 8.18 3gb3A1 GLN 129 HA 0.02 0.22 0.40 -0.75 4.36 4.25 3gb3A1 GLN 129 HB2 0.01 -0.10 0.28 -0.04 2.15 2.30 3gb3A1 GLN 129 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 3gb3A1 GLN 129 HG2 -0.03 -0.03 0.12 -0.04 2.40 2.42 3gb3A1 GLN 129 HG3 -0.01 0.17 0.12 -0.04 2.39 2.63 3gb3A1 GLN 129 HE21 -0.00 -0.01 -0.13 -0.04 6.97 6.78 3gb3A1 GLN 129 HE22 -0.03 0.16 -0.23 -0.04 7.69 7.55 3gb3A1 PRO 130 HA 0.01 0.10 0.38 -0.51 4.44 4.42 3gb3A1 PRO 130 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 3gb3A1 PRO 130 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 3gb3A1 PRO 130 HG2 0.01 0.03 0.10 -0.04 2.03 2.14 3gb3A1 PRO 130 HG3 0.03 0.09 0.11 -0.04 2.03 2.21 3gb3A1 PRO 130 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 3gb3A1 PRO 130 HD3 0.03 0.31 0.33 -0.04 3.65 4.27 3gb3A1 ASP 131 H 0.01 0.05 -0.26 -0.55 8.40 7.65 3gb3A1 ASP 131 HA -0.00 0.26 0.80 -0.75 4.63 4.93 3gb3A1 ASP 131 HB2 0.00 0.02 0.13 -0.04 2.71 2.83 3gb3A1 ASP 131 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 3gb3A1 GLY 132 H 0.01 0.32 -0.31 -0.55 8.43 7.91 3gb3A1 GLY 132 HA2 0.00 0.18 0.62 -0.51 4.01 4.30 3gb3A1 GLY 132 HA3 0.01 -0.04 0.37 -0.51 4.01 3.83 3gb3A1 PRO 133 HA -0.02 0.16 0.30 -0.51 4.44 4.38 3gb3A1 PRO 133 HB2 -0.01 0.01 -0.19 -0.04 2.28 2.06 3gb3A1 PRO 133 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 3gb3A1 PRO 133 HG2 -0.01 0.01 -0.05 -0.04 2.03 1.94 3gb3A1 PRO 133 HG3 0.02 0.08 -0.01 -0.04 2.03 2.08 3gb3A1 PRO 133 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 3gb3A1 PRO 133 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 3gb3A1 ILE 134 H -0.04 0.12 -0.31 -0.55 8.25 7.47 3gb3A1 ILE 134 HA -0.16 0.10 0.64 -0.75 4.18 4.00 3gb3A1 ILE 134 HB 0.01 -0.05 0.08 -0.04 1.89 1.88 3gb3A1 ILE 134 HG12 -0.38 0.03 -0.08 -0.04 1.49 1.02 3gb3A1 ILE 134 HG13 -0.17 -0.03 -0.07 -0.04 1.21 0.90 3gb3A1 ILE 134 HG23 -0.28 0.03 -0.15 -0.04 0.93 0.48 3gb3A1 ILE 134 HD13 -0.62 0.01 -0.08 -0.04 0.88 0.14 3gb3A1 MET 135 H -0.02 0.11 -0.09 -0.55 8.47 7.92 3gb3A1 MET 135 HA -0.11 0.10 0.45 -0.75 4.52 4.20 3gb3A1 MET 135 HB2 -0.01 0.19 0.06 -0.04 2.15 2.35 3gb3A1 MET 135 HB3 -0.04 0.10 0.09 -0.04 2.03 2.14 3gb3A1 MET 135 HG2 0.07 -0.17 -0.19 -0.04 2.63 2.29 3gb3A1 MET 135 HG3 0.03 0.02 -0.37 -0.04 2.56 2.20 3gb3A1 MET 135 HE3 -0.09 0.04 -0.08 -0.04 2.10 1.94 3gb3A1 ARG 136 H -0.04 0.11 -0.49 -0.55 8.46 7.48 3gb3A1 ARG 136 HA -0.03 0.20 0.48 -0.75 4.34 4.23 3gb3A1 ARG 136 HB2 -0.02 -0.02 -0.10 -0.04 1.90 1.72 3gb3A1 ARG 136 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.72 3gb3A1 ARG 136 HG2 -0.02 0.06 -0.11 -0.04 1.67 1.56 3gb3A1 ARG 136 HG3 -0.01 0.06 -0.19 -0.04 1.67 1.49 3gb3A1 ARG 136 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 3gb3A1 ARG 136 HD3 -0.00 0.04 -0.09 -0.04 3.22 3.13 3gb3A1 ASP 137 H -0.07 0.21 -0.60 -0.55 8.40 7.40 3gb3A1 ASP 137 HA -0.05 -0.11 0.33 -0.75 4.63 4.04 3gb3A1 ASP 137 HB2 -0.05 0.06 -0.29 -0.04 2.71 2.39 3gb3A1 ASP 137 HB3 -0.02 0.19 -0.07 -0.04 2.70 2.76 3gb3A1 GLN 138 H -0.03 0.52 0.03 -0.55 8.47 8.44 3gb3A1 GLN 138 HA 0.01 0.28 0.81 -0.75 4.36 4.71 3gb3A1 GLN 138 HB2 -0.00 -0.11 0.06 -0.04 2.15 2.06 3gb3A1 GLN 138 HB3 0.01 -0.22 0.23 -0.04 2.02 2.00 3gb3A1 GLN 138 HG2 0.00 0.04 -0.06 -0.04 2.40 2.34 3gb3A1 GLN 138 HG3 -0.01 0.25 -0.39 -0.04 2.39 2.20 3gb3A1 GLN 138 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 3gb3A1 GLN 138 HE22 0.00 0.06 -0.04 -0.04 7.69 7.66 3gb3A1 LEU 139 H -0.01 0.10 -0.07 -0.55 8.37 7.84 3gb3A1 LEU 139 HA 0.06 0.23 0.94 -0.75 4.35 4.83 3gb3A1 LEU 139 HB2 -0.01 -0.09 0.02 -0.04 1.64 1.52 3gb3A1 LEU 139 HB3 0.10 0.08 -0.07 -0.04 1.64 1.70 3gb3A1 LEU 139 HG -0.08 0.04 -0.19 -0.04 1.64 1.37 3gb3A1 LEU 139 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.35 3gb3A1 LEU 139 HD23 0.05 0.01 -0.26 -0.04 0.89 0.64 3gb3A1 VAL 140 H 0.09 0.73 0.26 -0.55 8.24 8.76 3gb3A1 VAL 140 HA 0.05 0.19 0.60 -0.75 4.13 4.22 3gb3A1 VAL 140 HB 0.05 0.03 -0.14 -0.04 2.12 2.02 3gb3A1 VAL 140 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 3gb3A1 VAL 140 HG23 0.03 0.01 -0.28 -0.04 0.95 0.67 3gb3A1 ASP 141 H 0.13 0.18 0.24 -0.55 8.40 8.40 3gb3A1 ASP 141 HA 0.09 0.17 0.52 -0.75 4.63 4.65 3gb3A1 ASP 141 HB2 0.03 0.04 0.19 -0.04 2.71 2.93 3gb3A1 ASP 141 HB3 0.04 0.15 -0.07 -0.04 2.70 2.78 3gb3A1 ILE 142 H 0.04 0.31 0.19 -0.55 8.25 8.24 3gb3A1 ILE 142 HA -0.17 0.16 0.93 -0.75 4.18 4.34 3gb3A1 ILE 142 HB 0.01 0.11 0.08 -0.04 1.89 2.05 3gb3A1 ILE 142 HG12 0.46 0.02 -0.16 -0.04 1.49 1.78 3gb3A1 ILE 142 HG13 0.20 -0.15 -0.29 -0.04 1.21 0.93 3gb3A1 ILE 142 HG23 -0.20 0.03 -0.13 -0.04 0.93 0.59 3gb3A1 ILE 142 HD13 0.16 -0.01 -0.17 -0.04 0.88 0.82 3gb3A1 LEU 143 H -0.26 0.69 0.27 -0.55 8.37 8.52 3gb3A1 LEU 143 HA -0.06 0.09 0.56 -0.75 4.35 4.19 3gb3A1 LEU 143 HB2 -0.13 -0.15 0.19 -0.04 1.64 1.51 3gb3A1 LEU 143 HB3 -0.07 0.15 0.07 -0.04 1.64 1.76 3gb3A1 LEU 143 HG -0.07 -0.08 -0.27 -0.04 1.64 1.18 3gb3A1 LEU 143 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 3gb3A1 LEU 143 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 3gb3A1 PRO 144 HA -0.06 0.25 0.81 -0.51 4.44 4.92 3gb3A1 PRO 144 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.20 3gb3A1 PRO 144 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3gb3A1 PRO 144 HG2 -0.02 0.00 0.12 -0.04 2.03 2.10 3gb3A1 PRO 144 HG3 -0.02 0.02 0.19 -0.04 2.03 2.17 3gb3A1 PRO 144 HD2 -0.03 0.03 0.28 -0.04 3.68 3.91 3gb3A1 PRO 144 HD3 -0.03 0.23 0.37 -0.04 3.65 4.17 3gb3A1 ASN 145 H -0.08 0.49 0.40 -0.55 8.53 8.80 3gb3A1 ASN 145 HA -0.03 0.11 0.71 -0.75 4.76 4.79 3gb3A1 ASN 145 HB2 -0.01 -0.10 0.14 -0.04 2.88 2.87 3gb3A1 ASN 145 HB3 -0.05 0.11 -0.07 -0.04 2.79 2.74 3gb3A1 ASN 145 HD21 -0.16 -0.10 0.01 -0.04 7.03 6.74 3gb3A1 ASN 145 HD22 -0.13 0.38 -0.03 -0.04 7.74 7.92 3gb3A1 GLU 146 H 0.02 0.18 0.12 -0.55 8.60 8.38 3gb3A1 GLU 146 HA -0.04 0.14 0.84 -0.75 4.29 4.47 3gb3A1 GLU 146 HB2 0.05 -0.03 0.20 -0.04 2.09 2.27 3gb3A1 GLU 146 HB3 -0.09 0.06 0.06 -0.04 1.99 1.97 3gb3A1 GLU 146 HG2 -0.03 -0.07 -0.16 -0.04 2.34 2.04 3gb3A1 GLU 146 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.24 3gb3A1 THR 147 H -0.07 0.47 0.16 -0.55 8.28 8.28 3gb3A1 THR 147 HA 0.02 0.06 0.64 -0.75 4.39 4.36 3gb3A1 THR 147 HB -0.13 0.02 -0.02 -0.04 4.32 4.16 3gb3A1 THR 147 HG23 -0.23 -0.01 -0.04 -0.04 1.22 0.90 3gb3A1 HIS 148 H 0.11 0.70 0.44 -0.55 8.41 9.12 3gb3A1 HIS 148 HA -0.32 0.21 1.01 -0.75 4.63 4.78 3gb3A1 HIS 148 HB2 0.02 -0.07 0.23 -0.04 3.26 3.40 3gb3A1 HIS 148 HB3 -0.53 0.03 0.02 -0.04 3.20 2.68 3gb3A1 HIS 148 HD2 0.27 -0.02 -0.01 -0.04 6.97 7.17 3gb3A1 HIS 148 HE1 0.12 -0.04 0.04 -0.04 7.75 7.83 3gb3A1 MET 149 H -0.82 0.79 0.38 -0.55 8.47 8.27 3gb3A1 MET 149 HA -0.30 0.29 1.01 -0.75 4.52 4.77 3gb3A1 MET 149 HB2 -1.42 -0.05 -0.04 -0.04 2.15 0.59 3gb3A1 MET 149 HB3 -0.50 0.02 -0.11 -0.04 2.03 1.40 3gb3A1 MET 149 HG2 -0.35 -0.08 -0.37 -0.04 2.63 1.79 3gb3A1 MET 149 HG3 -0.33 -0.01 -0.25 -0.04 2.56 1.93 3gb3A1 MET 149 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.90 3gb3A1 PHE 150 H -0.05 0.68 0.39 -0.55 8.34 8.81 3gb3A1 PHE 150 HA -0.12 0.17 0.99 -0.75 4.62 4.90 3gb3A1 PHE 150 HB2 -0.07 -0.07 0.07 -0.04 3.15 3.04 3gb3A1 PHE 150 HB3 -0.04 0.11 0.09 -0.04 3.06 3.18 3gb3A1 PHE 150 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.19 3gb3A1 PHE 150 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 3gb3A1 PHE 150 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.31 3gb3A1 PRO 151 HA -0.02 0.13 0.75 -0.51 4.44 4.79 3gb3A1 PRO 151 HB2 0.02 -0.06 0.02 -0.04 2.28 2.23 3gb3A1 PRO 151 HB3 0.02 0.19 0.10 -0.04 2.02 2.28 3gb3A1 PRO 151 HG2 0.07 -0.06 0.15 -0.04 2.03 2.15 3gb3A1 PRO 151 HG3 0.04 0.03 0.14 -0.04 2.03 2.20 3gb3A1 PRO 151 HD2 0.17 0.02 0.29 -0.04 3.68 4.11 3gb3A1 PRO 151 HD3 0.03 0.22 0.00 -0.04 3.65 3.86 3gb3A1 HIS 152 H 0.01 0.64 0.21 -0.55 8.41 8.73 3gb3A1 HIS 152 HA -0.03 0.10 0.75 -0.75 4.63 4.70 3gb3A1 HIS 152 HB2 -0.05 -0.03 -0.29 -0.04 3.26 2.85 3gb3A1 HIS 152 HB3 -0.07 -0.05 -0.17 -0.04 3.20 2.86 3gb3A1 HIS 152 HD2 -0.02 -0.02 -0.09 -0.04 6.97 6.79 3gb3A1 HIS 152 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 3gb3A1 GLY 153 H -0.08 0.11 -0.03 -0.55 8.43 7.88 3gb3A1 GLY 153 HA2 -0.07 0.02 0.33 -0.51 4.01 3.79 3gb3A1 GLY 153 HA3 -0.10 0.09 0.62 -0.51 4.01 4.10 3gb3A1 PRO 154 HA 0.03 0.18 0.49 -0.51 4.44 4.63 3gb3A1 PRO 154 HB2 0.05 0.07 0.08 -0.04 2.28 2.43 3gb3A1 PRO 154 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 3gb3A1 PRO 154 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 3gb3A1 PRO 154 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 3gb3A1 PRO 154 HD2 0.00 0.12 0.21 -0.04 3.68 3.96 3gb3A1 PRO 154 HD3 -0.03 0.05 0.26 -0.04 3.65 3.89 3gb3A1 ASN 155 H 0.06 0.11 -0.12 -0.55 8.53 8.04 3gb3A1 ASN 155 HA 0.26 0.24 0.94 -0.75 4.76 5.45 3gb3A1 ASN 155 HB2 0.12 -0.04 0.04 -0.04 2.88 2.96 3gb3A1 ASN 155 HB3 0.23 -0.02 0.27 -0.04 2.79 3.23 3gb3A1 ASN 155 HD21 0.08 0.03 -0.07 -0.04 7.03 7.03 3gb3A1 ASN 155 HD22 0.07 -0.08 -0.07 -0.04 7.74 7.62 3gb3A1 ALA 156 H 0.02 0.26 -0.04 -0.55 8.40 8.10 3gb3A1 ALA 156 HA -0.06 0.24 0.85 -0.75 4.34 4.61 3gb3A1 ALA 156 HB3 0.09 0.03 -0.01 -0.04 1.41 1.48 3gb3A1 VAL 157 H -0.38 0.55 0.38 -0.55 8.24 8.24 3gb3A1 VAL 157 HA -0.17 0.19 0.94 -0.75 4.13 4.33 3gb3A1 VAL 157 HB -0.19 0.08 0.01 -0.04 2.12 1.98 3gb3A1 VAL 157 HG13 -0.63 -0.01 -0.18 -0.04 0.97 0.12 3gb3A1 VAL 157 HG23 -0.38 -0.03 -0.09 -0.04 0.95 0.41 3gb3A1 ARG 158 H -0.03 0.69 0.26 -0.55 8.46 8.83 3gb3A1 ARG 158 HA -0.12 0.27 1.12 -0.75 4.34 4.86 3gb3A1 ARG 158 HB2 -0.31 -0.03 -0.04 -0.04 1.90 1.48 3gb3A1 ARG 158 HB3 0.03 -0.01 0.09 -0.04 1.80 1.86 3gb3A1 ARG 158 HG2 -0.06 0.01 -0.23 -0.04 1.67 1.35 3gb3A1 ARG 158 HG3 -0.24 -0.01 -0.09 -0.04 1.67 1.29 3gb3A1 ARG 158 HD2 -0.33 0.00 -0.06 -0.04 3.22 2.78 3gb3A1 ARG 158 HD3 -0.12 0.00 -0.08 -0.04 3.22 2.98 3gb3A1 GLN 159 H -0.01 0.75 0.38 -0.55 8.47 9.04 3gb3A1 GLN 159 HA 0.00 0.35 0.97 -0.75 4.36 4.93 3gb3A1 GLN 159 HB2 0.05 -0.02 -0.05 -0.04 2.15 2.09 3gb3A1 GLN 159 HB3 0.23 -0.08 0.13 -0.04 2.02 2.26 3gb3A1 GLN 159 HG2 0.08 -0.02 -0.29 -0.04 2.40 2.13 3gb3A1 GLN 159 HG3 -0.02 0.03 -0.16 -0.04 2.39 2.19 3gb3A1 GLN 159 HE21 -0.03 0.02 -0.16 -0.04 6.97 6.76 3gb3A1 GLN 159 HE22 -0.09 0.01 -0.14 -0.04 7.69 7.43 3gb3A1 LEU 160 H 0.08 0.73 0.35 -0.55 8.37 8.99 3gb3A1 LEU 160 HA 0.08 0.29 0.97 -0.75 4.35 4.94 3gb3A1 LEU 160 HB2 0.14 0.02 0.16 -0.04 1.64 1.92 3gb3A1 LEU 160 HB3 -0.13 -0.00 0.07 -0.04 1.64 1.53 3gb3A1 LEU 160 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 3gb3A1 LEU 160 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 3gb3A1 LEU 160 HD23 -0.07 0.03 0.13 -0.04 0.89 0.93 3gb3A1 ALA 161 H -0.09 0.59 0.38 -0.55 8.40 8.72 3gb3A1 ALA 161 HA -0.26 0.15 0.79 -0.75 4.34 4.27 3gb3A1 ALA 161 HB3 -0.42 0.01 -0.20 -0.04 1.41 0.75 3gb3A1 PHE 162 H -0.10 0.25 0.10 -0.55 8.34 8.04 3gb3A1 PHE 162 HA -0.20 0.23 0.83 -0.75 4.62 4.72 3gb3A1 PHE 162 HB2 -0.10 -0.01 0.21 -0.04 3.15 3.21 3gb3A1 PHE 162 HB3 -0.15 -0.00 0.03 -0.04 3.06 2.89 3gb3A1 PHE 162 HD2 -0.23 0.03 0.03 -0.04 7.28 7.07 3gb3A1 PHE 162 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3gb3A1 PHE 162 HZ -0.01 0.00 -0.04 -0.04 7.32 7.24 3gb3A1 ILE 163 H -0.06 0.64 0.16 -0.55 8.25 8.44 3gb3A1 ILE 163 HA -0.16 0.26 1.05 -0.75 4.18 4.58 3gb3A1 ILE 163 HB 0.01 -0.09 0.10 -0.04 1.89 1.86 3gb3A1 ILE 163 HG12 -0.24 0.08 -0.22 -0.04 1.49 1.07 3gb3A1 ILE 163 HG13 -0.17 -0.06 -0.23 -0.04 1.21 0.71 3gb3A1 ILE 163 HG23 -0.45 0.04 -0.11 -0.04 0.93 0.37 3gb3A1 ILE 163 HD13 -0.13 0.00 -0.15 -0.04 0.88 0.57 3gb3A1 GLY 164 H -0.19 0.28 0.15 -0.55 8.43 8.12 3gb3A1 GLY 164 HA2 0.04 0.22 0.87 -0.51 4.01 4.63 3gb3A1 GLY 164 HA3 -0.06 0.02 0.26 -0.51 4.01 3.72 3gb3A1 PHE 165 H 0.26 0.51 0.33 -0.55 8.34 8.88 3gb3A1 PHE 165 HA 0.07 0.25 1.00 -0.75 4.62 5.18 3gb3A1 PHE 165 HB2 0.12 -0.09 0.10 -0.04 3.15 3.23 3gb3A1 PHE 165 HB3 0.08 0.04 0.01 -0.04 3.06 3.15 3gb3A1 PHE 165 HD2 0.18 0.12 -0.13 -0.04 7.28 7.41 3gb3A1 PHE 165 HE2 0.28 0.05 -0.23 -0.04 7.38 7.44 3gb3A1 PHE 165 HZ 0.30 -0.00 -0.19 -0.04 7.32 7.39 3gb3A1 THR 166 H 0.13 0.26 0.13 -0.55 8.28 8.25 3gb3A1 THR 166 HA 0.08 0.23 0.62 -0.75 4.39 4.57 3gb3A1 THR 166 HB 0.06 -0.14 0.08 -0.04 4.32 4.29 3gb3A1 THR 166 HG23 0.04 0.11 -0.03 -0.04 1.22 1.30 3gb3A1 THR 167 H 0.06 0.58 0.12 -0.55 8.28 8.49 3gb3A1 THR 167 HA 0.06 0.32 1.20 -0.75 4.39 5.21 3gb3A1 THR 167 HB 0.03 0.01 0.19 -0.04 4.32 4.51 3gb3A1 THR 167 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 3gb3A1 ALA 168 H 0.03 0.44 0.30 -0.55 8.40 8.62 3gb3A1 ALA 168 HA 0.02 0.11 0.38 -0.75 4.34 4.10 3gb3A1 ALA 168 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3gb3A1 ASP 169 H 0.02 0.01 -0.12 -0.55 8.40 7.76 3gb3A1 ASP 169 HA 0.01 0.24 0.71 -0.75 4.63 4.84 3gb3A1 ASP 169 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 3gb3A1 ASP 169 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 3gb3A1 GLY 170 H 0.03 0.38 -0.52 -0.55 8.43 7.77 3gb3A1 GLY 170 HA2 0.02 0.07 0.30 -0.51 4.01 3.90 3gb3A1 GLY 170 HA3 0.02 0.15 0.68 -0.51 4.01 4.34 3gb3A1 GLY 171 H 0.03 -0.09 -0.23 -0.55 8.43 7.59 3gb3A1 GLY 171 HA2 0.03 0.20 0.61 -0.51 4.01 4.33 3gb3A1 GLY 171 HA3 0.03 -0.00 0.30 -0.51 4.01 3.83 3gb3A1 LEU 172 H 0.05 0.27 0.17 -0.55 8.37 8.32 3gb3A1 LEU 172 HA 0.08 0.23 0.87 -0.75 4.35 4.78 3gb3A1 LEU 172 HB2 0.03 -0.00 -0.05 -0.04 1.64 1.58 3gb3A1 LEU 172 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 3gb3A1 LEU 172 HG 0.03 0.06 -0.13 -0.04 1.64 1.56 3gb3A1 LEU 172 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 3gb3A1 LEU 172 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 3gb3A1 MET 173 H 0.18 0.73 0.30 -0.55 8.47 9.13 3gb3A1 MET 173 HA 0.15 0.18 0.90 -0.75 4.52 4.99 3gb3A1 MET 173 HB2 0.12 -0.01 0.00 -0.04 2.15 2.22 3gb3A1 MET 173 HB3 0.23 0.05 0.13 -0.04 2.03 2.39 3gb3A1 MET 173 HG2 0.06 -0.08 -0.12 -0.04 2.63 2.45 3gb3A1 MET 173 HG3 0.47 -0.00 -0.36 -0.04 2.56 2.62 3gb3A1 MET 173 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 3gb3A1 MET 174 H 0.18 0.20 0.14 -0.55 8.47 8.44 3gb3A1 MET 174 HA 0.13 0.20 0.80 -0.75 4.52 4.90 3gb3A1 MET 174 HB2 0.04 -0.01 -0.07 -0.04 2.15 2.07 3gb3A1 MET 174 HB3 0.09 -0.05 0.14 -0.04 2.03 2.17 3gb3A1 MET 174 HG2 -0.12 -0.01 -0.09 -0.04 2.63 2.38 3gb3A1 MET 174 HG3 -0.26 0.03 -0.33 -0.04 2.56 1.96 3gb3A1 MET 174 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 3gb3A1 GLY 175 H 0.15 1.04 0.37 -0.55 8.43 9.45 3gb3A1 GLY 175 HA2 -0.22 0.25 1.05 -0.51 4.01 4.58 3gb3A1 GLY 175 HA3 -0.41 -0.02 0.24 -0.51 4.01 3.31 3gb3A1 HIS 176 H 0.04 0.77 0.25 -0.55 8.41 8.93 3gb3A1 HIS 176 HA -0.00 0.20 1.03 -0.75 4.63 5.10 3gb3A1 HIS 176 HB2 -0.03 -0.03 0.29 -0.04 3.26 3.45 3gb3A1 HIS 176 HB3 -0.02 0.04 0.08 -0.04 3.20 3.25 3gb3A1 HIS 176 HD2 0.03 0.11 0.00 -0.04 6.97 7.07 3gb3A1 HIS 176 HE1 0.19 -0.00 -0.03 -0.04 7.75 7.87 3gb3A1 PHE 177 H 0.01 0.64 0.34 -0.55 8.34 8.78 3gb3A1 PHE 177 HA -0.13 0.21 0.81 -0.75 4.62 4.75 3gb3A1 PHE 177 HB2 -0.19 -0.05 -0.11 -0.04 3.15 2.76 3gb3A1 PHE 177 HB3 -0.17 -0.01 0.08 -0.04 3.06 2.92 3gb3A1 PHE 177 HD2 -0.23 -0.05 -0.29 -0.04 7.28 6.67 3gb3A1 PHE 177 HE2 -0.05 0.02 -0.20 -0.04 7.38 7.11 3gb3A1 PHE 177 HZ 0.00 0.04 -0.17 -0.04 7.32 7.15 3gb3A1 ASP 178 H -0.41 0.52 0.36 -0.55 8.40 8.32 3gb3A1 ASP 178 HA -0.08 0.18 0.89 -0.75 4.63 4.86 3gb3A1 ASP 178 HB2 -0.08 0.02 -0.14 -0.04 2.71 2.47 3gb3A1 ASP 178 HB3 -0.12 -0.08 0.21 -0.04 2.70 2.67 3gb3A1 SER 179 H -0.13 0.59 0.31 -0.55 8.46 8.68 3gb3A1 SER 179 HA -0.23 0.18 0.99 -0.75 4.49 4.67 3gb3A1 SER 179 HB2 -0.79 -0.06 -0.15 -0.04 3.95 2.90 3gb3A1 SER 179 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 3gb3A1 LYS 180 H -0.10 0.70 0.42 -0.55 8.42 8.89 3gb3A1 LYS 180 HA -0.12 0.23 1.06 -0.75 4.32 4.74 3gb3A1 LYS 180 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 3gb3A1 LYS 180 HB3 -0.04 -0.03 0.22 -0.04 1.79 1.90 3gb3A1 LYS 180 HG2 0.03 0.03 -0.27 -0.04 1.46 1.20 3gb3A1 LYS 180 HG3 -0.08 0.02 -0.07 -0.04 1.46 1.29 3gb3A1 LYS 180 HD2 0.18 0.02 -0.09 -0.04 1.69 1.76 3gb3A1 LYS 180 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 3gb3A1 LYS 180 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 3gb3A1 LYS 180 HE3 0.08 0.01 -0.09 -0.04 2.99 2.94 3gb3A1 MET 181 H -0.04 0.83 0.41 -0.55 8.47 9.12 3gb3A1 MET 181 HA 0.08 0.24 1.05 -0.75 4.52 5.14 3gb3A1 MET 181 HB2 0.08 -0.03 0.15 -0.04 2.15 2.31 3gb3A1 MET 181 HB3 0.28 0.01 -0.04 -0.04 2.03 2.23 3gb3A1 MET 181 HG2 0.03 0.02 -0.14 -0.04 2.63 2.50 3gb3A1 MET 181 HG3 0.02 0.01 -0.21 -0.04 2.56 2.33 3gb3A1 MET 181 HE3 0.06 0.00 -0.17 -0.04 2.10 1.95 3gb3A1 THR 182 H 0.15 0.61 0.37 -0.55 8.28 8.86 3gb3A1 THR 182 HA 0.26 0.28 1.20 -0.75 4.39 5.37 3gb3A1 THR 182 HB 0.11 -0.09 0.04 -0.04 4.32 4.34 3gb3A1 THR 182 HG23 0.12 0.05 -0.03 -0.04 1.22 1.32 3gb3A1 PHE 183 H 0.43 0.81 0.41 -0.55 8.34 9.44 3gb3A1 PHE 183 HA -0.08 0.07 0.61 -0.75 4.62 4.48 3gb3A1 PHE 183 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.16 3gb3A1 PHE 183 HB3 0.10 0.04 0.26 -0.04 3.06 3.43 3gb3A1 PHE 183 HD2 -0.09 0.08 0.10 -0.04 7.28 7.32 3gb3A1 PHE 183 HE2 -0.08 0.14 -0.09 -0.04 7.38 7.31 3gb3A1 PHE 183 HZ -0.05 -0.08 -0.08 -0.04 7.32 7.07 3gb3A1 ASN 184 H -0.11 0.68 0.32 -0.55 8.53 8.87 3gb3A1 ASN 184 HA -0.21 0.14 0.74 -0.75 4.76 4.68 3gb3A1 ASN 184 HB2 -0.14 0.21 -0.30 -0.04 2.88 2.61 3gb3A1 ASN 184 HB3 -0.13 -0.04 0.13 -0.04 2.79 2.71 3gb3A1 ASN 184 HD21 0.02 -0.09 -0.27 -0.04 7.03 6.66 3gb3A1 ASN 184 HD22 -0.02 0.11 -0.18 -0.04 7.74 7.61 3gb3A1 GLY 185 H -1.56 0.23 -0.42 -0.55 8.43 6.13 3gb3A1 GLY 185 HA2 -0.38 0.16 0.87 -0.51 4.01 4.15 3gb3A1 GLY 185 HA3 -0.83 -0.02 0.25 -0.51 4.01 2.89 3gb3A1 SER 186 H -0.10 0.07 0.16 -0.55 8.46 8.05 3gb3A1 SER 186 HA -0.05 0.21 0.62 -0.75 4.49 4.52 3gb3A1 SER 186 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 3gb3A1 SER 186 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 3gb3A1 ARG 187 H 0.13 -0.04 -0.01 -0.55 8.46 7.99 3gb3A1 ARG 187 HA 0.08 0.05 0.43 -0.75 4.34 4.15 3gb3A1 ARG 187 HB2 0.08 0.05 0.06 -0.04 1.90 2.06 3gb3A1 ARG 187 HB3 0.09 -0.05 0.08 -0.04 1.80 1.88 3gb3A1 ARG 187 HG2 0.27 -0.10 -0.01 -0.04 1.67 1.78 3gb3A1 ARG 187 HG3 0.40 0.01 -0.29 -0.04 1.67 1.75 3gb3A1 ARG 187 HD2 0.04 0.11 -0.11 -0.04 3.22 3.22 3gb3A1 ARG 187 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.22 3gb3A1 ALA 188 H 0.07 0.07 0.14 -0.55 8.40 8.12 3gb3A1 ALA 188 HA 0.09 0.12 0.63 -0.75 4.34 4.43 3gb3A1 ALA 188 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 3gb3A1 ILE 189 H 0.06 0.27 0.23 -0.55 8.25 8.26 3gb3A1 ILE 189 HA -0.15 0.11 0.72 -0.75 4.18 4.11 3gb3A1 ILE 189 HB -0.75 0.03 -0.06 -0.04 1.89 1.07 3gb3A1 ILE 189 HG12 -0.13 0.10 -0.25 -0.04 1.49 1.17 3gb3A1 ILE 189 HG13 -0.35 -0.06 0.01 -0.04 1.21 0.77 3gb3A1 ILE 189 HG23 0.11 -0.00 0.00 -0.04 0.93 1.01 3gb3A1 ILE 189 HD13 -1.06 -0.01 -0.28 -0.04 0.88 -0.50 3gb3A1 GLU 190 H -0.07 0.15 0.08 -0.55 8.60 8.21 3gb3A1 GLU 190 HA 0.02 0.06 0.52 -0.75 4.29 4.14 3gb3A1 GLU 190 HB2 -0.00 0.02 0.03 -0.04 2.09 2.11 3gb3A1 GLU 190 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 3gb3A1 GLU 190 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.13 3gb3A1 GLU 190 HG3 0.03 -0.01 -0.51 -0.04 2.34 1.80 3gb3A1 ILE 191 H 0.05 0.16 0.14 -0.55 8.25 8.05 3gb3A1 ILE 191 HA 0.14 0.17 0.78 -0.75 4.18 4.52 3gb3A1 ILE 191 HB 0.03 -0.08 0.12 -0.04 1.89 1.93 3gb3A1 ILE 191 HG12 0.13 -0.02 -0.31 -0.04 1.49 1.25 3gb3A1 ILE 191 HG13 0.08 0.15 -0.13 -0.04 1.21 1.27 3gb3A1 ILE 191 HG23 -0.03 0.05 -0.09 -0.04 0.93 0.81 3gb3A1 ILE 191 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 3gb3A1 PRO 192 HA 0.03 -0.05 0.41 -0.51 4.44 4.32 3gb3A1 PRO 192 HB2 0.10 0.21 -0.01 -0.04 2.28 2.54 3gb3A1 PRO 192 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 3gb3A1 PRO 192 HG2 0.13 0.04 -0.09 -0.04 2.03 2.07 3gb3A1 PRO 192 HG3 0.21 -0.08 0.01 -0.04 2.03 2.12 3gb3A1 PRO 192 HD2 0.02 0.09 0.10 -0.04 3.68 3.85 3gb3A1 PRO 192 HD3 0.19 0.12 0.05 -0.04 3.65 3.97 3gb3A1 GLY 193 H 0.02 0.00 0.17 -0.55 8.43 8.08 3gb3A1 GLY 193 HA2 0.03 0.09 0.67 -0.51 4.01 4.29 3gb3A1 GLY 193 HA3 0.02 -0.00 0.37 -0.51 4.01 3.89 3gb3A1 PRO 194 HA -0.30 0.29 0.62 -0.51 4.44 4.54 3gb3A1 PRO 194 HB2 -0.14 -0.04 0.13 -0.04 2.28 2.19 3gb3A1 PRO 194 HB3 -0.26 0.05 0.19 -0.04 2.02 1.96 3gb3A1 PRO 194 HG2 0.06 -0.01 0.16 -0.04 2.03 2.20 3gb3A1 PRO 194 HG3 0.13 0.04 0.22 -0.04 2.03 2.37 3gb3A1 PRO 194 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 3gb3A1 PRO 194 HD3 0.03 0.12 0.30 -0.04 3.65 4.06 3gb3A1 HIS 195 H -0.83 0.54 0.42 -0.55 8.41 7.99 3gb3A1 HIS 195 HA -0.73 0.02 0.62 -0.75 4.63 3.79 3gb3A1 HIS 195 HB2 -0.29 0.09 0.27 -0.04 3.26 3.28 3gb3A1 HIS 195 HB3 -0.22 0.09 -0.06 -0.04 3.20 2.96 3gb3A1 HIS 195 HD2 -0.36 0.14 -0.07 -0.04 6.97 6.64 3gb3A1 HIS 195 HE1 0.02 -0.05 -0.13 -0.04 7.75 7.54 3gb3A1 PHE 196 H -0.24 0.53 0.43 -0.55 8.34 8.50 3gb3A1 PHE 196 HA -0.46 0.24 1.05 -0.75 4.62 4.69 3gb3A1 PHE 196 HB2 -1.17 -0.05 0.03 -0.04 3.15 1.91 3gb3A1 PHE 196 HB3 -0.47 0.06 0.02 -0.04 3.06 2.63 3gb3A1 PHE 196 HD2 -0.68 0.12 -0.10 -0.04 7.28 6.57 3gb3A1 PHE 196 HE2 -0.45 -0.06 -0.03 -0.04 7.38 6.80 3gb3A1 PHE 196 HZ -0.13 -0.00 -0.05 -0.04 7.32 7.09 3gb3A1 VAL 197 H -0.15 0.58 0.14 -0.55 8.24 8.26 3gb3A1 VAL 197 HA -0.19 0.27 0.63 -0.75 4.13 4.09 3gb3A1 VAL 197 HB -0.11 -0.06 0.02 -0.04 2.12 1.93 3gb3A1 VAL 197 HG13 -0.08 -0.00 -0.29 -0.04 0.97 0.56 3gb3A1 VAL 197 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 3gb3A1 THR 198 H -0.33 0.61 0.22 -0.55 8.28 8.24 3gb3A1 THR 198 HA -0.17 0.14 0.83 -0.75 4.39 4.43 3gb3A1 THR 198 HB -1.37 -0.02 0.16 -0.04 4.32 3.06 3gb3A1 THR 198 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.88 3gb3A1 ILE 199 H -0.14 0.59 0.41 -0.55 8.25 8.56 3gb3A1 ILE 199 HA -0.10 0.35 1.10 -0.75 4.18 4.78 3gb3A1 ILE 199 HB -0.11 -0.07 0.09 -0.04 1.89 1.76 3gb3A1 ILE 199 HG12 -0.07 0.05 -0.24 -0.04 1.49 1.19 3gb3A1 ILE 199 HG13 -0.13 0.03 -0.58 -0.04 1.21 0.49 3gb3A1 ILE 199 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 3gb3A1 ILE 199 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.55 3gb3A1 ILE 200 H -0.03 0.81 0.36 -0.55 8.25 8.84 3gb3A1 ILE 200 HA -0.04 0.10 1.03 -0.75 4.18 4.52 3gb3A1 ILE 200 HB 0.02 -0.03 0.18 -0.04 1.89 2.02 3gb3A1 ILE 200 HG12 -0.01 -0.00 -0.06 -0.04 1.49 1.37 3gb3A1 ILE 200 HG13 -0.05 -0.13 -0.57 -0.04 1.21 0.42 3gb3A1 ILE 200 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 3gb3A1 ILE 200 HD13 0.10 0.01 -0.08 -0.04 0.88 0.87 3gb3A1 THR 201 H -0.02 0.27 0.15 -0.55 8.28 8.14 3gb3A1 THR 201 HA -0.02 0.38 1.08 -0.75 4.39 5.07 3gb3A1 THR 201 HB 0.01 -0.04 -0.07 -0.04 4.32 4.17 3gb3A1 THR 201 HG23 0.03 -0.00 -0.22 -0.04 1.22 0.99 3gb3A1 LYS 202 H -0.01 0.60 0.29 -0.55 8.42 8.75 3gb3A1 LYS 202 HA 0.01 0.09 0.86 -0.75 4.32 4.53 3gb3A1 LYS 202 HB2 -0.00 0.05 -0.10 -0.04 1.87 1.78 3gb3A1 LYS 202 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 3gb3A1 LYS 202 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 3gb3A1 LYS 202 HG3 -0.00 0.13 -0.19 -0.04 1.46 1.36 3gb3A1 LYS 202 HD2 0.01 0.01 0.11 -0.04 1.69 1.77 3gb3A1 LYS 202 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3gb3A1 LYS 202 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3gb3A1 LYS 202 HE3 -0.00 0.10 -0.02 -0.04 2.99 3.03 3gb3A1 GLN 203 H 0.02 0.14 0.16 -0.55 8.47 8.25 3gb3A1 GLN 203 HA -0.03 0.28 1.15 -0.75 4.36 5.00 3gb3A1 GLN 203 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 3gb3A1 GLN 203 HB3 -0.08 0.03 -0.03 -0.04 2.02 1.89 3gb3A1 GLN 203 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.27 3gb3A1 GLN 203 HG3 0.05 -0.06 -0.18 -0.04 2.39 2.15 3gb3A1 GLN 203 HE21 0.25 0.28 -0.30 -0.04 6.97 7.15 3gb3A1 GLN 203 HE22 0.14 -0.01 -0.18 -0.04 7.69 7.59 3gb3A1 MET 204 H -0.07 0.84 0.44 -0.55 8.47 9.13 3gb3A1 MET 204 HA -0.06 0.12 0.60 -0.75 4.52 4.42 3gb3A1 MET 204 HB2 -0.03 -0.00 0.16 -0.04 2.15 2.24 3gb3A1 MET 204 HB3 -0.03 0.02 -0.13 -0.04 2.03 1.85 3gb3A1 MET 204 HG2 -0.02 0.00 -0.08 -0.04 2.63 2.49 3gb3A1 MET 204 HG3 -0.02 -0.02 -0.50 -0.04 2.56 1.97 3gb3A1 MET 204 HE3 -0.01 -0.01 0.04 -0.04 2.10 2.08 3gb3A1 ARG 205 H -0.06 0.17 0.18 -0.55 8.46 8.19 3gb3A1 ARG 205 HA -0.21 0.13 0.87 -0.75 4.34 4.37 3gb3A1 ARG 205 HB2 -0.03 -0.05 0.01 -0.04 1.90 1.79 3gb3A1 ARG 205 HB3 -0.07 0.16 0.02 -0.04 1.80 1.86 3gb3A1 ARG 205 HG2 -0.11 -0.10 0.05 -0.04 1.67 1.48 3gb3A1 ARG 205 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 3gb3A1 ARG 205 HD2 -0.30 0.09 0.09 -0.04 3.22 3.06 3gb3A1 ARG 205 HD3 -0.33 0.02 0.01 -0.04 3.22 2.88 3gb3A1 ASP 206 H 0.70 0.20 0.13 -0.55 8.40 8.87 3gb3A1 ASP 206 HA 0.02 0.10 0.76 -0.75 4.63 4.75 3gb3A1 ASP 206 HB2 -0.07 0.06 0.08 -0.04 2.71 2.75 3gb3A1 ASP 206 HB3 -0.13 0.05 0.15 -0.04 2.70 2.72 3gb3A1 THR 207 H 0.01 0.17 0.10 -0.55 8.28 8.01 3gb3A1 THR 207 HA 0.04 0.15 0.37 -0.75 4.39 4.20 3gb3A1 THR 207 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 3gb3A1 THR 207 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 3gb3A1 SER 208 H -0.03 -0.02 -0.25 -0.55 8.46 7.62 3gb3A1 SER 208 HA -0.01 0.18 0.43 -0.75 4.49 4.33 3gb3A1 SER 208 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 3gb3A1 SER 208 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.85 3gb3A1 ASP 209 H -0.07 0.19 -0.39 -0.55 8.40 7.59 3gb3A1 ASP 209 HA -0.07 0.10 0.88 -0.75 4.63 4.79 3gb3A1 ASP 209 HB2 -0.30 -0.05 0.02 -0.04 2.71 2.34 3gb3A1 ASP 209 HB3 -0.79 0.08 0.13 -0.04 2.70 2.08 3gb3A1 LYS 210 H 0.00 0.14 0.07 -0.55 8.42 8.08 3gb3A1 LYS 210 HA 0.06 0.19 0.48 -0.75 4.32 4.29 3gb3A1 LYS 210 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 3gb3A1 LYS 210 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 3gb3A1 LYS 210 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 3gb3A1 LYS 210 HG3 0.03 0.06 0.00 -0.04 1.46 1.51 3gb3A1 LYS 210 HD2 0.01 0.01 -0.19 -0.04 1.69 1.48 3gb3A1 LYS 210 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3gb3A1 LYS 210 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3gb3A1 LYS 210 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3gb3A1 ARG 211 H 0.05 -0.07 -0.30 -0.55 8.46 7.59 3gb3A1 ARG 211 HA 0.09 0.11 0.48 -0.75 4.34 4.26 3gb3A1 ARG 211 HB2 0.07 -0.02 -0.08 -0.04 1.90 1.82 3gb3A1 ARG 211 HB3 0.09 0.08 0.09 -0.04 1.80 2.01 3gb3A1 ARG 211 HG2 0.04 0.04 -0.01 -0.04 1.67 1.71 3gb3A1 ARG 211 HG3 0.03 -0.13 -0.00 -0.04 1.67 1.53 3gb3A1 ARG 211 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 3gb3A1 ARG 211 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3gb3A1 ASP 212 H 0.14 0.22 0.23 -0.55 8.40 8.44 3gb3A1 ASP 212 HA 0.16 0.12 0.73 -0.75 4.63 4.89 3gb3A1 ASP 212 HB2 0.14 0.15 0.31 -0.04 2.71 3.27 3gb3A1 ASP 212 HB3 0.22 -0.04 0.27 -0.04 2.70 3.11 3gb3A1 HIS 213 H -0.17 0.34 0.30 -0.55 8.41 8.33 3gb3A1 HIS 213 HA -0.22 0.09 0.96 -0.75 4.63 4.71 3gb3A1 HIS 213 HB2 -0.19 0.20 0.13 -0.04 3.26 3.36 3gb3A1 HIS 213 HB3 -0.04 -0.10 -0.33 -0.04 3.20 2.68 3gb3A1 HIS 213 HD2 0.05 0.02 -0.36 -0.04 6.97 6.64 3gb3A1 HIS 213 HE1 -0.01 0.38 0.19 -0.04 7.75 8.27 3gb3A1 VAL 214 H -0.80 0.37 0.31 -0.55 8.24 7.58 3gb3A1 VAL 214 HA -0.57 0.21 0.56 -0.75 4.13 3.58 3gb3A1 VAL 214 HB -0.34 0.07 0.00 -0.04 2.12 1.81 3gb3A1 VAL 214 HG13 -1.16 -0.02 -0.14 -0.04 0.97 -0.38 3gb3A1 VAL 214 HG23 -0.59 -0.02 -0.13 -0.04 0.95 0.17 3gb3A1 CYS 215 H -0.07 0.85 0.41 -0.55 8.50 9.14 3gb3A1 CYS 215 HA 0.07 0.29 1.05 -0.75 4.58 5.24 3gb3A1 CYS 215 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.99 3gb3A1 CYS 215 HB3 -0.00 0.01 0.06 -0.04 2.97 2.99 3gb3A1 GLN 216 H 0.01 0.65 0.34 -0.55 8.47 8.93 3gb3A1 GLN 216 HA -0.03 0.30 1.18 -0.75 4.36 5.06 3gb3A1 GLN 216 HB2 -0.02 -0.07 -0.20 -0.04 2.15 1.81 3gb3A1 GLN 216 HB3 0.01 -0.01 0.02 -0.04 2.02 1.99 3gb3A1 GLN 216 HG2 -0.03 0.07 -0.43 -0.04 2.40 1.96 3gb3A1 GLN 216 HG3 0.00 0.00 -0.22 -0.04 2.39 2.13 3gb3A1 GLN 216 HE21 0.09 0.29 -0.04 -0.04 6.97 7.27 3gb3A1 GLN 216 HE22 -0.00 0.03 -0.24 -0.04 7.69 7.44 3gb3A1 ARG 217 H -0.03 0.56 0.35 -0.55 8.46 8.79 3gb3A1 ARG 217 HA -0.09 0.25 0.93 -0.75 4.34 4.67 3gb3A1 ARG 217 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.78 3gb3A1 ARG 217 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.82 3gb3A1 ARG 217 HG2 -0.02 0.01 -0.33 -0.04 1.67 1.28 3gb3A1 ARG 217 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.52 3gb3A1 ARG 217 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 3gb3A1 ARG 217 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 3gb3A1 GLU 218 H -0.24 0.70 0.34 -0.55 8.60 8.86 3gb3A1 GLU 218 HA -0.07 0.32 1.03 -0.75 4.29 4.81 3gb3A1 GLU 218 HB2 -0.19 -0.02 -0.24 -0.04 2.09 1.60 3gb3A1 GLU 218 HB3 -0.55 0.01 -0.03 -0.04 1.99 1.38 3gb3A1 GLU 218 HG2 -0.00 -0.05 -0.51 -0.04 2.34 1.74 3gb3A1 GLU 218 HG3 -0.04 0.06 -0.20 -0.04 2.34 2.11 3gb3A1 VAL 219 H 0.00 0.60 0.31 -0.55 8.24 8.60 3gb3A1 VAL 219 HA 0.12 0.35 1.04 -0.75 4.13 4.89 3gb3A1 VAL 219 HB 0.08 -0.09 0.21 -0.04 2.12 2.27 3gb3A1 VAL 219 HG13 0.24 0.02 -0.07 -0.04 0.97 1.11 3gb3A1 VAL 219 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 3gb3A1 ALA 220 H 0.19 0.57 0.19 -0.55 8.40 8.81 3gb3A1 ALA 220 HA -0.07 0.49 1.02 -0.75 4.34 5.04 3gb3A1 ALA 220 HB3 0.09 -0.03 -0.10 -0.04 1.41 1.34 3gb3A1 TYR 221 H -0.37 0.48 0.30 -0.55 8.29 8.15 3gb3A1 TYR 221 HA -0.02 0.14 0.92 -0.75 4.56 4.84 3gb3A1 TYR 221 HB2 -0.02 0.15 0.07 -0.04 3.06 3.21 3gb3A1 TYR 221 HB3 0.01 0.04 0.01 -0.04 2.98 3.00 3gb3A1 TYR 221 HD2 0.03 0.07 -0.23 -0.04 7.15 6.98 3gb3A1 TYR 221 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 3gb3A1 ALA 222 H -0.22 0.52 0.26 -0.55 8.40 8.42 3gb3A1 ALA 222 HA -0.25 0.31 1.00 -0.75 4.34 4.65 3gb3A1 ALA 222 HB3 -1.14 -0.03 0.11 -0.04 1.41 0.30 3gb3A1 HIS 223 H -0.20 0.57 0.43 -0.55 8.41 8.66 3gb3A1 HIS 223 HA -0.01 0.09 0.59 -0.75 4.63 4.54 3gb3A1 HIS 223 HB2 0.05 -0.00 0.13 -0.04 3.26 3.39 3gb3A1 HIS 223 HB3 0.11 0.13 -0.23 -0.04 3.20 3.17 3gb3A1 HIS 223 HD2 -0.04 0.04 -0.12 -0.04 6.97 6.81 3gb3A1 HIS 223 HE1 -0.44 -0.01 -0.14 -0.04 7.75 7.11 3gb3A1 SER 224 H 0.15 0.23 0.20 -0.55 8.46 8.50 3gb3A1 SER 224 HA 0.15 0.18 1.09 -0.75 4.49 5.16 3gb3A1 SER 224 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 3gb3A1 SER 224 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 3gb3A1 VAL 225 H 0.26 0.24 0.10 -0.55 8.24 8.30 3gb3A1 VAL 225 HA 0.11 0.19 0.84 -0.75 4.13 4.52 3gb3A1 VAL 225 HB 0.33 -0.02 0.10 -0.04 2.12 2.49 3gb3A1 VAL 225 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 3gb3A1 VAL 225 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 3gb3A1 PRO 226 HA 0.04 -0.01 0.44 -0.51 4.44 4.40 3gb3A1 PRO 226 HB2 0.03 0.10 -0.00 -0.04 2.28 2.37 3gb3A1 PRO 226 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 3gb3A1 PRO 226 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 3gb3A1 PRO 226 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 3gb3A1 PRO 226 HD2 0.05 0.06 0.24 -0.04 3.68 4.00 3gb3A1 PRO 226 HD3 0.05 0.21 0.12 -0.04 3.65 3.99 3gb3A1 ARG 227 H 0.04 0.05 0.19 -0.55 8.46 8.19 3gb3A1 ARG 227 HA 0.04 0.08 0.49 -0.75 4.34 4.19 3gb3A1 ARG 227 HB2 0.03 -0.04 0.04 -0.04 1.90 1.88 3gb3A1 ARG 227 HB3 0.03 0.06 0.11 -0.04 1.80 1.95 3gb3A1 ARG 227 HG2 0.04 0.03 0.07 -0.04 1.67 1.78 3gb3A1 ARG 227 HG3 0.04 0.00 0.14 -0.04 1.67 1.80 3gb3A1 ARG 227 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 3gb3A1 ARG 227 HD3 0.03 0.00 0.05 -0.04 3.22 3.27 3gb3A1 ILE 228 H 0.03 0.12 0.15 -0.55 8.25 7.99 3gb3A1 ILE 228 HA 0.02 0.15 0.83 -0.75 4.18 4.43 3gb3A1 ILE 228 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 3gb3A1 ILE 228 HG12 0.02 -0.02 0.09 -0.04 1.49 1.54 3gb3A1 ILE 228 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.11 3gb3A1 ILE 228 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 3gb3A1 ILE 228 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 3gb3A1 THR 229 H 0.01 0.07 0.14 -0.55 8.28 7.95 3gb3A1 THR 229 HA 0.01 0.19 0.61 -0.75 4.39 4.45 3gb3A1 THR 229 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 3gb3A1 THR 229 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 3gb3A1 SER 230 H 0.01 0.06 0.13 -0.55 8.46 8.12 3gb3A1 SER 230 HA 0.01 0.23 0.83 -0.75 4.49 4.80 3gb3A1 SER 230 HB2 0.01 -0.12 0.13 -0.04 3.95 3.93 3gb3A1 SER 230 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 3gb3A1 ALA 231 H 0.01 0.21 0.13 -0.55 8.40 8.20 3gb3A1 ALA 231 HA 0.01 0.19 0.61 -0.75 4.34 4.40 3gb3A1 ALA 231 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3gb3A1 ILE 232 H 0.01 -0.20 -0.46 -0.55 8.25 7.05 3gb3A1 ILE 232 HA 0.01 0.28 0.85 -0.75 4.18 4.57 3gb3A1 ILE 232 HB 0.00 0.05 -0.01 -0.04 1.89 1.89 3gb3A1 ILE 232 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 3gb3A1 ILE 232 HG13 0.01 -0.26 0.10 -0.04 1.21 1.02 3gb3A1 ILE 232 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 3gb3A1 ILE 232 HD13 0.00 0.03 -0.06 -0.04 0.88 0.82 3gb3A1 GLY 233 H 0.01 -0.04 -0.02 -0.55 8.43 7.84 3gb3A1 GLY 233 HA2 0.00 0.16 0.17 -0.51 4.01 3.84 3gb3A1 GLY 233 HA3 0.00 0.02 0.18 -0.51 4.01 3.71