============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 22 0.840 4.389 -20.829 -7.880 -99.200 -91.000 HIS 23 0.900 6.193 -16.913 -4.016 -99.200 -91.000 TYR 29 0.840 0.829 -13.843 -15.473 -99.200 -91.000 HIS 32 0.900 3.546 -6.801 -13.106 -99.200 -91.000 HIS 44 0.900 -12.168 5.998 -18.617 -99.200 -91.000 HIS 55 0.900 0.945 -12.366 1.119 -99.200 -91.000 PHE 65 1.000 -18.506 -3.416 -16.622 -99.200 -91.000 TYR 68 0.840 -13.955 -9.279 -14.687 -99.200 -91.000 TRP 80 1.040 -9.476 -21.400 -8.252 -99.200 -91.000 TRP6 80 1.020 -11.573 -21.783 -7.240 -99.200 -91.000 PHE 91 1.000 -7.040 -18.598 -16.517 -99.200 -91.000 TRP 98 1.040 0.012 -17.959 -13.616 -99.200 -91.000 TRP6 98 1.020 0.308 -19.700 -12.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga5A9 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.93 2ga5A9 MET 1 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.07 2ga5A9 MET 1 HB3 -0.02 -0.02 -0.11 -0.04 2.03 1.85 2ga5A9 MET 1 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.61 2ga5A9 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.52 2ga5A9 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2ga5A9 GLU 2 H -0.02 0.13 0.07 -0.55 8.60 8.23 2ga5A9 GLU 2 HA -0.02 -0.03 0.30 -0.75 4.29 3.78 2ga5A9 GLU 2 HB2 0.00 -0.06 -0.01 -0.04 2.09 1.98 2ga5A9 GLU 2 HB3 -0.03 0.00 0.10 -0.04 1.99 2.03 2ga5A9 GLU 2 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2ga5A9 GLU 2 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.21 2ga5A9 SER 3 H 0.03 0.09 0.04 -0.55 8.46 8.07 2ga5A9 SER 3 HA 0.01 0.19 0.82 -0.75 4.49 4.75 2ga5A9 SER 3 HB2 0.03 -0.06 0.12 -0.04 3.95 3.99 2ga5A9 SER 3 HB3 0.01 0.12 0.04 -0.04 3.93 4.06 2ga5A9 SER 4 H 0.02 0.29 -0.02 -0.55 8.46 8.20 2ga5A9 SER 4 HA 0.03 0.12 0.79 -0.75 4.49 4.68 2ga5A9 SER 4 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.89 2ga5A9 SER 4 HB3 0.04 0.05 -0.10 -0.04 3.93 3.88 2ga5A9 THR 5 H 0.02 0.20 0.01 -0.55 8.28 7.96 2ga5A9 THR 5 HA 0.01 0.01 0.41 -0.75 4.39 4.06 2ga5A9 THR 5 HB 0.01 0.19 0.20 -0.04 4.32 4.67 2ga5A9 THR 5 HG23 0.01 0.01 -0.24 -0.04 1.22 0.95 2ga5A9 ASP 6 H 0.01 0.21 0.04 -0.55 8.40 8.11 2ga5A9 ASP 6 HA 0.00 0.05 0.42 -0.75 4.63 4.34 2ga5A9 ASP 6 HB2 0.00 0.20 0.19 -0.04 2.71 3.06 2ga5A9 ASP 6 HB3 0.01 -0.07 -0.19 -0.04 2.70 2.41 2ga5A9 GLY 7 H 0.00 0.22 0.01 -0.55 8.43 8.12 2ga5A9 GLY 7 HA2 0.00 0.17 0.87 -0.51 4.01 4.55 2ga5A9 GLY 7 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 2ga5A9 GLN 8 H 0.00 0.22 -0.07 -0.55 8.47 8.08 2ga5A9 GLN 8 HA 0.00 0.21 0.91 -0.75 4.36 4.72 2ga5A9 GLN 8 HB2 -0.00 -0.05 -0.10 -0.04 2.15 1.96 2ga5A9 GLN 8 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 2ga5A9 GLN 8 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.32 2ga5A9 GLN 8 HG3 -0.00 0.04 -0.09 -0.04 2.39 2.29 2ga5A9 GLN 8 HE21 -0.00 -0.00 0.03 -0.04 6.97 6.95 2ga5A9 GLN 8 HE22 -0.00 0.02 0.05 -0.04 7.69 7.72 2ga5A9 VAL 9 H 0.00 0.22 0.02 -0.55 8.24 7.94 2ga5A9 VAL 9 HA 0.00 0.04 0.57 -0.75 4.13 3.98 2ga5A9 VAL 9 HB 0.00 0.03 0.20 -0.04 2.12 2.32 2ga5A9 VAL 9 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 2ga5A9 VAL 9 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2ga5A9 VAL 10 H 0.00 0.19 0.11 -0.55 8.24 8.00 2ga5A9 VAL 10 HA 0.00 0.12 0.38 -0.75 4.13 3.88 2ga5A9 VAL 10 HB 0.00 -0.10 0.15 -0.04 2.12 2.13 2ga5A9 VAL 10 HG13 0.00 0.04 0.13 -0.04 0.97 1.10 2ga5A9 VAL 10 HG23 0.00 0.07 -0.50 -0.04 0.95 0.48 2ga5A9 PRO 11 HA 0.01 0.01 0.51 -0.51 4.44 4.45 2ga5A9 PRO 11 HB2 0.00 0.01 0.25 -0.04 2.28 2.51 2ga5A9 PRO 11 HB3 0.01 0.05 0.16 -0.04 2.02 2.19 2ga5A9 PRO 11 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 2ga5A9 PRO 11 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 2ga5A9 PRO 11 HD2 0.00 0.19 0.07 -0.04 3.68 3.90 2ga5A9 PRO 11 HD3 0.00 0.07 0.12 -0.04 3.65 3.81 2ga5A9 GLN 12 H 0.00 0.72 0.33 -0.55 8.47 8.97 2ga5A9 GLN 12 HA 0.00 0.19 0.67 -0.75 4.36 4.47 2ga5A9 GLN 12 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2ga5A9 GLN 12 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2ga5A9 GLN 12 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 2ga5A9 GLN 12 HG3 0.00 -0.10 -0.27 -0.04 2.39 1.97 2ga5A9 GLN 12 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2ga5A9 GLN 12 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 2ga5A9 GLU 13 H 0.01 0.03 -0.01 -0.55 8.60 8.08 2ga5A9 GLU 13 HA 0.00 0.22 0.75 -0.75 4.29 4.51 2ga5A9 GLU 13 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 2ga5A9 GLU 13 HB3 0.01 0.06 0.30 -0.04 1.99 2.32 2ga5A9 GLU 13 HG2 0.02 -0.04 0.11 -0.04 2.34 2.40 2ga5A9 GLU 13 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 2ga5A9 VAL 14 H 0.01 0.01 -0.25 -0.55 8.24 7.46 2ga5A9 VAL 14 HA 0.01 0.05 0.15 -0.75 4.13 3.59 2ga5A9 VAL 14 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2ga5A9 VAL 14 HG13 0.00 0.03 -0.25 -0.04 0.97 0.70 2ga5A9 VAL 14 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.91 2ga5A9 LEU 15 H 0.00 0.07 -0.52 -0.55 8.37 7.38 2ga5A9 LEU 15 HA 0.00 0.04 0.27 -0.75 4.35 3.91 2ga5A9 LEU 15 HB2 0.00 0.08 -0.03 -0.04 1.64 1.65 2ga5A9 LEU 15 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.61 2ga5A9 LEU 15 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2ga5A9 LEU 15 HD13 0.00 0.07 0.06 -0.04 0.93 1.02 2ga5A9 LEU 15 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2ga5A9 ASN 16 H 0.00 0.21 -0.78 -0.55 8.53 7.41 2ga5A9 ASN 16 HA -0.00 0.19 0.92 -0.75 4.76 5.11 2ga5A9 ASN 16 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 2ga5A9 ASN 16 HB3 -0.00 0.03 0.02 -0.04 2.79 2.79 2ga5A9 ASN 16 HD21 -0.01 0.00 0.15 -0.04 7.03 7.14 2ga5A9 ASN 16 HD22 -0.01 -0.06 0.17 -0.04 7.74 7.80 2ga5A9 LEU 17 H -0.00 0.10 0.22 -0.55 8.37 8.14 2ga5A9 LEU 17 HA 0.00 0.28 0.96 -0.75 4.35 4.83 2ga5A9 LEU 17 HB2 -0.00 0.04 0.05 -0.04 1.64 1.68 2ga5A9 LEU 17 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2ga5A9 LEU 17 HG -0.02 -0.14 -0.13 -0.04 1.64 1.31 2ga5A9 LEU 17 HD13 0.00 -0.03 -0.43 -0.04 0.93 0.43 2ga5A9 LEU 17 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 2ga5A9 PRO 18 HA 0.03 0.03 0.31 -0.51 4.44 4.29 2ga5A9 PRO 18 HB2 0.04 -0.15 0.21 -0.04 2.28 2.34 2ga5A9 PRO 18 HB3 0.02 0.11 0.10 -0.04 2.02 2.20 2ga5A9 PRO 18 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2ga5A9 PRO 18 HG3 0.01 0.11 0.08 -0.04 2.03 2.18 2ga5A9 PRO 18 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 2ga5A9 PRO 18 HD3 0.01 0.27 0.17 -0.04 3.65 4.05 2ga5A9 LEU 19 H 0.03 0.69 0.29 -0.55 8.37 8.83 2ga5A9 LEU 19 HA 0.05 0.09 0.32 -0.75 4.35 4.05 2ga5A9 LEU 19 HB2 0.03 -0.08 0.20 -0.04 1.64 1.74 2ga5A9 LEU 19 HB3 0.05 0.05 0.02 -0.04 1.64 1.71 2ga5A9 LEU 19 HG -0.02 0.07 0.10 -0.04 1.64 1.75 2ga5A9 LEU 19 HD13 -0.01 0.00 0.07 -0.04 0.93 0.96 2ga5A9 LEU 19 HD23 -0.10 0.01 0.03 -0.04 0.89 0.79 2ga5A9 GLU 20 H 0.06 0.08 -0.15 -0.55 8.60 8.05 2ga5A9 GLU 20 HA 0.11 0.11 0.38 -0.75 4.29 4.13 2ga5A9 GLU 20 HB2 0.04 -0.05 0.11 -0.04 2.09 2.15 2ga5A9 GLU 20 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 2ga5A9 GLU 20 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 2ga5A9 GLU 20 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 2ga5A9 LYS 21 H 0.08 0.09 -0.26 -0.55 8.42 7.78 2ga5A9 LYS 21 HA 0.06 0.06 0.40 -0.75 4.32 4.09 2ga5A9 LYS 21 HB2 0.04 -0.06 0.12 -0.04 1.87 1.94 2ga5A9 LYS 21 HB3 0.05 0.10 0.05 -0.04 1.79 1.95 2ga5A9 LYS 21 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 2ga5A9 LYS 21 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2ga5A9 LYS 21 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2ga5A9 LYS 21 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.46 2ga5A9 LYS 21 HE2 -0.04 -0.07 0.00 -0.04 2.99 2.84 2ga5A9 LYS 21 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2ga5A9 TYR 22 H 0.22 0.46 -0.29 -0.55 8.29 8.13 2ga5A9 TYR 22 HA 0.02 -0.01 0.43 -0.75 4.56 4.24 2ga5A9 TYR 22 HB2 0.02 -0.04 0.04 -0.04 3.06 3.04 2ga5A9 TYR 22 HB3 0.08 0.16 0.20 -0.04 2.98 3.39 2ga5A9 TYR 22 HD2 0.13 0.01 -0.07 -0.04 7.15 7.18 2ga5A9 TYR 22 HE2 0.22 -0.01 -0.03 -0.04 6.85 6.98 2ga5A9 HIS 23 H 0.43 0.56 -0.03 -0.55 8.41 8.83 2ga5A9 HIS 23 HA -0.01 0.04 0.47 -0.75 4.63 4.38 2ga5A9 HIS 23 HB2 0.24 0.07 0.15 -0.04 3.26 3.68 2ga5A9 HIS 23 HB3 0.11 0.04 0.00 -0.04 3.20 3.31 2ga5A9 HIS 23 HD2 0.09 -0.01 0.02 -0.04 6.97 7.03 2ga5A9 HIS 23 HE1 0.15 0.03 0.01 -0.04 7.75 7.90 2ga5A9 GLU 24 H 0.14 0.39 -0.31 -0.55 8.60 8.28 2ga5A9 GLU 24 HA 0.07 0.06 0.48 -0.75 4.29 4.16 2ga5A9 GLU 24 HB2 0.05 0.07 0.19 -0.04 2.09 2.36 2ga5A9 GLU 24 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 2ga5A9 GLU 24 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.35 2ga5A9 GLU 24 HG3 0.06 -0.04 -0.06 -0.04 2.34 2.26 2ga5A9 GLU 25 H 0.02 0.46 -0.14 -0.55 8.60 8.40 2ga5A9 GLU 25 HA -0.03 0.11 0.52 -0.75 4.29 4.13 2ga5A9 GLU 25 HB2 -0.01 0.05 0.20 -0.04 2.09 2.29 2ga5A9 GLU 25 HB3 0.14 -0.01 -0.06 -0.04 1.99 2.02 2ga5A9 GLU 25 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 2ga5A9 GLU 25 HG3 -0.06 -0.13 0.06 -0.04 2.34 2.17 2ga5A9 ALA 26 H 0.04 0.63 0.05 -0.55 8.40 8.57 2ga5A9 ALA 26 HA 0.38 -0.00 0.39 -0.75 4.34 4.35 2ga5A9 ALA 26 HB3 -0.18 0.07 0.08 -0.04 1.41 1.34 2ga5A9 ASP 27 H -0.03 0.45 -0.26 -0.55 8.40 8.01 2ga5A9 ASP 27 HA -0.00 -0.00 0.46 -0.75 4.63 4.33 2ga5A9 ASP 27 HB2 0.09 0.01 0.21 -0.04 2.71 2.98 2ga5A9 ASP 27 HB3 0.07 0.06 0.22 -0.04 2.70 3.01 2ga5A9 ASP 28 H -0.02 0.43 -0.29 -0.55 8.40 7.98 2ga5A9 ASP 28 HA -0.08 0.02 0.50 -0.75 4.63 4.32 2ga5A9 ASP 28 HB2 -0.23 0.15 0.23 -0.04 2.71 2.81 2ga5A9 ASP 28 HB3 -0.63 -0.08 0.08 -0.04 2.70 2.04 2ga5A9 TYR 29 H 0.04 0.42 -0.38 -0.55 8.29 7.82 2ga5A9 TYR 29 HA -0.11 0.04 0.47 -0.75 4.56 4.21 2ga5A9 TYR 29 HB2 0.07 0.20 0.24 -0.04 3.06 3.52 2ga5A9 TYR 29 HB3 -0.10 -0.06 -0.03 -0.04 2.98 2.75 2ga5A9 TYR 29 HD2 0.20 -0.01 -0.10 -0.04 7.15 7.20 2ga5A9 TYR 29 HE2 0.01 0.08 0.04 -0.04 6.85 6.94 2ga5A9 LEU 30 H 0.04 0.62 -0.03 -0.55 8.37 8.46 2ga5A9 LEU 30 HA -0.00 0.03 0.43 -0.75 4.35 4.06 2ga5A9 LEU 30 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2ga5A9 LEU 30 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2ga5A9 LEU 30 HG -0.14 0.17 0.02 -0.04 1.64 1.65 2ga5A9 LEU 30 HD13 -0.10 -0.02 -0.17 -0.04 0.93 0.60 2ga5A9 LEU 30 HD23 -0.15 -0.02 -0.20 -0.04 0.89 0.47 2ga5A9 ASP 31 H 0.05 0.54 -0.12 -0.55 8.40 8.33 2ga5A9 ASP 31 HA 0.07 0.02 0.38 -0.75 4.63 4.35 2ga5A9 ASP 31 HB2 0.13 0.24 0.24 -0.04 2.71 3.28 2ga5A9 ASP 31 HB3 0.18 -0.02 -0.04 -0.04 2.70 2.78 2ga5A9 HIS 32 H 0.22 0.48 -0.31 -0.55 8.41 8.25 2ga5A9 HIS 32 HA -0.01 0.03 0.44 -0.75 4.63 4.34 2ga5A9 HIS 32 HB2 -0.02 0.12 0.15 -0.04 3.26 3.48 2ga5A9 HIS 32 HB3 -0.03 -0.08 0.07 -0.04 3.20 3.12 2ga5A9 HIS 32 HD2 -0.07 -0.04 0.01 -0.04 6.97 6.83 2ga5A9 HIS 32 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.66 2ga5A9 LEU 33 H 0.10 0.30 -0.50 -0.55 8.37 7.73 2ga5A9 LEU 33 HA 0.04 0.02 0.47 -0.75 4.35 4.11 2ga5A9 LEU 33 HB2 0.03 0.17 0.30 -0.04 1.64 2.10 2ga5A9 LEU 33 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 2ga5A9 LEU 33 HG -0.04 -0.05 -0.04 -0.04 1.64 1.47 2ga5A9 LEU 33 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2ga5A9 LEU 33 HD23 0.09 -0.05 -0.02 -0.04 0.89 0.87 2ga5A9 LEU 34 H 0.03 0.66 0.01 -0.55 8.37 8.53 2ga5A9 LEU 34 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2ga5A9 LEU 34 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.55 2ga5A9 LEU 34 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2ga5A9 LEU 34 HG 0.04 0.14 0.19 -0.04 1.64 1.97 2ga5A9 LEU 34 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2ga5A9 LEU 34 HD23 0.02 -0.07 -0.13 -0.04 0.89 0.67 2ga5A9 ASP 35 H 0.03 0.32 -0.48 -0.55 8.40 7.72 2ga5A9 ASP 35 HA -0.01 0.05 0.42 -0.75 4.63 4.35 2ga5A9 ASP 35 HB2 -0.01 0.24 0.12 -0.04 2.71 3.02 2ga5A9 ASP 35 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 2ga5A9 SER 36 H 0.00 0.48 -0.20 -0.55 8.46 8.20 2ga5A9 SER 36 HA -0.02 0.06 0.44 -0.75 4.49 4.22 2ga5A9 SER 36 HB2 0.00 0.21 0.19 -0.04 3.95 4.31 2ga5A9 SER 36 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2ga5A9 LEU 37 H -0.01 0.54 -0.09 -0.55 8.37 8.26 2ga5A9 LEU 37 HA -0.02 0.05 0.36 -0.75 4.35 3.99 2ga5A9 LEU 37 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 2ga5A9 LEU 37 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.50 2ga5A9 LEU 37 HG -0.03 -0.02 -0.08 -0.04 1.64 1.47 2ga5A9 LEU 37 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2ga5A9 LEU 37 HD23 -0.06 0.03 0.00 -0.04 0.89 0.83 2ga5A9 GLU 38 H -0.00 0.51 -0.11 -0.55 8.60 8.46 2ga5A9 GLU 38 HA 0.00 -0.05 0.38 -0.75 4.29 3.86 2ga5A9 GLU 38 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2ga5A9 GLU 38 HB3 0.00 0.03 0.17 -0.04 1.99 2.14 2ga5A9 GLU 38 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2ga5A9 GLU 38 HG3 -0.00 -0.03 0.14 -0.04 2.34 2.40 2ga5A9 GLU 39 H -0.01 0.40 -0.49 -0.55 8.60 7.95 2ga5A9 GLU 39 HA 0.00 0.00 0.44 -0.75 4.29 3.98 2ga5A9 GLU 39 HB2 -0.01 0.20 0.18 -0.04 2.09 2.42 2ga5A9 GLU 39 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 2ga5A9 GLU 39 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2ga5A9 GLU 39 HG3 0.00 -0.06 0.10 -0.04 2.34 2.34 2ga5A9 LEU 40 H -0.01 0.41 -0.41 -0.55 8.37 7.81 2ga5A9 LEU 40 HA -0.02 0.06 0.51 -0.75 4.35 4.15 2ga5A9 LEU 40 HB2 -0.02 0.11 0.20 -0.04 1.64 1.89 2ga5A9 LEU 40 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 2ga5A9 LEU 40 HG -0.02 0.12 0.03 -0.04 1.64 1.72 2ga5A9 LEU 40 HD13 -0.03 -0.08 -0.26 -0.04 0.93 0.52 2ga5A9 LEU 40 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2ga5A9 SER 41 H -0.00 0.54 -0.05 -0.55 8.46 8.40 2ga5A9 SER 41 HA 0.00 -0.03 0.40 -0.75 4.49 4.10 2ga5A9 SER 41 HB2 0.00 0.05 0.03 -0.04 3.95 4.00 2ga5A9 SER 41 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 2ga5A9 GLU 42 H 0.01 0.23 -0.44 -0.55 8.60 7.86 2ga5A9 GLU 42 HA 0.02 0.13 0.70 -0.75 4.29 4.39 2ga5A9 GLU 42 HB2 0.01 0.12 0.16 -0.04 2.09 2.34 2ga5A9 GLU 42 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2ga5A9 GLU 42 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2ga5A9 GLU 42 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 2ga5A9 ALA 43 H 0.02 0.46 -0.05 -0.55 8.40 8.29 2ga5A9 ALA 43 HA 0.04 -0.01 0.49 -0.75 4.34 4.10 2ga5A9 ALA 43 HB3 0.04 -0.03 0.16 -0.04 1.41 1.53 2ga5A9 HIS 44 H 0.07 0.31 -0.37 -0.55 8.41 7.88 2ga5A9 HIS 44 HA 0.01 0.04 0.34 -0.75 4.63 4.27 2ga5A9 HIS 44 HB2 0.01 0.08 0.16 -0.04 3.26 3.47 2ga5A9 HIS 44 HB3 0.01 -0.12 -0.11 -0.04 3.20 2.94 2ga5A9 HIS 44 HD2 0.01 -0.08 0.02 -0.04 6.97 6.87 2ga5A9 HIS 44 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 2ga5A9 PRO 45 HA -0.01 0.03 0.36 -0.51 4.44 4.32 2ga5A9 PRO 45 HB2 0.03 -0.42 0.16 -0.04 2.28 2.02 2ga5A9 PRO 45 HB3 0.02 0.08 0.29 -0.04 2.02 2.38 2ga5A9 PRO 45 HG2 0.08 -0.06 -0.05 -0.04 2.03 1.95 2ga5A9 PRO 45 HG3 0.04 0.16 0.11 -0.04 2.03 2.30 2ga5A9 PRO 45 HD2 0.13 0.05 -0.01 -0.04 3.68 3.81 2ga5A9 PRO 45 HD3 0.07 0.22 -0.35 -0.04 3.65 3.55 2ga5A9 ASP 46 H 0.03 0.02 0.14 -0.55 8.40 8.04 2ga5A9 ASP 46 HA 0.13 0.27 0.83 -0.75 4.63 5.11 2ga5A9 ASP 46 HB2 0.14 -0.03 -0.09 -0.04 2.71 2.69 2ga5A9 ASP 46 HB3 0.14 -0.05 -0.01 -0.04 2.70 2.75 2ga5A9 CYS 47 H 0.04 0.02 -0.04 -0.55 8.50 7.97 2ga5A9 CYS 47 HA 0.02 0.07 0.36 -0.75 4.58 4.29 2ga5A9 CYS 47 HB2 -0.03 -0.07 -0.41 -0.04 2.97 2.41 2ga5A9 CYS 47 HB3 -0.03 -0.01 0.10 -0.04 2.97 2.99 2ga5A9 ILE 48 H -0.04 0.10 0.05 -0.55 8.25 7.82 2ga5A9 ILE 48 HA -0.00 0.17 0.60 -0.75 4.18 4.20 2ga5A9 ILE 48 HB -0.02 -0.05 0.21 -0.04 1.89 1.99 2ga5A9 ILE 48 HG12 -0.00 0.29 -0.47 -0.04 1.49 1.26 2ga5A9 ILE 48 HG13 -0.02 -0.10 -0.38 -0.04 1.21 0.67 2ga5A9 ILE 48 HG23 -0.01 0.01 0.11 -0.04 0.93 1.00 2ga5A9 ILE 48 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2ga5A9 PRO 49 HA -0.05 0.26 0.63 -0.51 4.44 4.77 2ga5A9 PRO 49 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 2ga5A9 PRO 49 HB3 -0.05 -0.03 0.18 -0.04 2.02 2.08 2ga5A9 PRO 49 HG2 -0.00 0.13 0.10 -0.04 2.03 2.21 2ga5A9 PRO 49 HG3 -0.01 -0.07 0.12 -0.04 2.03 2.03 2ga5A9 PRO 49 HD2 -0.00 0.26 0.07 -0.04 3.68 3.97 2ga5A9 PRO 49 HD3 -0.03 -0.13 0.18 -0.04 3.65 3.64 2ga5A9 ASP 50 H -0.01 0.51 0.31 -0.55 8.40 8.66 2ga5A9 ASP 50 HA 0.00 0.13 0.71 -0.75 4.63 4.72 2ga5A9 ASP 50 HB2 -0.01 0.05 -0.09 -0.04 2.71 2.62 2ga5A9 ASP 50 HB3 0.00 -0.09 0.00 -0.04 2.70 2.57 2ga5A9 VAL 51 H 0.01 0.23 0.10 -0.55 8.24 8.03 2ga5A9 VAL 51 HA 0.02 0.18 1.03 -0.75 4.13 4.60 2ga5A9 VAL 51 HB 0.01 0.00 0.17 -0.04 2.12 2.26 2ga5A9 VAL 51 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 2ga5A9 VAL 51 HG23 0.01 -0.03 -0.35 -0.04 0.95 0.54 2ga5A9 GLU 52 H 0.02 0.70 0.23 -0.55 8.60 9.00 2ga5A9 GLU 52 HA 0.01 0.17 0.97 -0.75 4.29 4.69 2ga5A9 GLU 52 HB2 0.01 0.05 -0.08 -0.04 2.09 2.03 2ga5A9 GLU 52 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 2ga5A9 GLU 52 HG2 0.01 -0.14 -0.36 -0.04 2.34 1.82 2ga5A9 GLU 52 HG3 0.01 0.05 -0.18 -0.04 2.34 2.18 2ga5A9 LEU 53 H 0.01 0.23 0.14 -0.55 8.37 8.21 2ga5A9 LEU 53 HA 0.02 0.18 1.10 -0.75 4.35 4.89 2ga5A9 LEU 53 HB2 0.02 0.01 0.03 -0.04 1.64 1.65 2ga5A9 LEU 53 HB3 0.02 0.02 0.15 -0.04 1.64 1.78 2ga5A9 LEU 53 HG 0.03 0.01 -0.04 -0.04 1.64 1.59 2ga5A9 LEU 53 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 2ga5A9 LEU 53 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.66 2ga5A9 SER 54 H 0.02 0.51 0.12 -0.55 8.46 8.56 2ga5A9 SER 54 HA 0.04 0.17 0.96 -0.75 4.49 4.91 2ga5A9 SER 54 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 2ga5A9 SER 54 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 2ga5A9 HIS 55 H 0.12 0.21 0.08 -0.55 8.41 8.27 2ga5A9 HIS 55 HA 0.01 -0.02 0.35 -0.75 4.63 4.21 2ga5A9 HIS 55 HB2 0.01 0.03 0.16 -0.04 3.26 3.42 2ga5A9 HIS 55 HB3 0.01 0.01 0.15 -0.04 3.20 3.32 2ga5A9 HIS 55 HD2 0.03 -0.03 0.00 -0.04 6.97 6.93 2ga5A9 HIS 55 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.74 2ga5A9 GLY 56 H 0.01 0.01 0.18 -0.55 8.43 8.08 2ga5A9 GLY 56 HA2 -0.13 -0.02 0.33 -0.51 4.01 3.69 2ga5A9 GLY 56 HA3 -0.17 0.21 0.95 -0.51 4.01 4.48 2ga5A9 VAL 57 H -0.02 0.30 0.24 -0.55 8.24 8.22 2ga5A9 VAL 57 HA -0.04 -0.02 0.72 -0.75 4.13 4.03 2ga5A9 VAL 57 HB -0.01 -0.02 -0.02 -0.04 2.12 2.02 2ga5A9 VAL 57 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 2ga5A9 VAL 57 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 2ga5A9 MET 58 H 0.00 0.18 0.07 -0.55 8.47 8.17 2ga5A9 MET 58 HA 0.01 0.17 1.07 -0.75 4.52 5.01 2ga5A9 MET 58 HB2 -0.01 -0.05 -0.02 -0.04 2.15 2.03 2ga5A9 MET 58 HB3 -0.00 -0.05 0.35 -0.04 2.03 2.29 2ga5A9 MET 58 HG2 0.01 0.09 -0.01 -0.04 2.63 2.67 2ga5A9 MET 58 HG3 0.00 -0.06 -0.01 -0.04 2.56 2.45 2ga5A9 MET 58 HE3 -0.01 -0.04 -0.41 -0.04 2.10 1.60 2ga5A9 THR 59 H 0.02 0.32 0.21 -0.55 8.28 8.28 2ga5A9 THR 59 HA 0.04 0.04 0.71 -0.75 4.39 4.43 2ga5A9 THR 59 HB 0.02 -0.01 -0.01 -0.04 4.32 4.29 2ga5A9 THR 59 HG23 0.02 0.00 0.01 -0.04 1.22 1.22 2ga5A9 LEU 60 H 0.06 0.43 0.34 -0.55 8.37 8.65 2ga5A9 LEU 60 HA 0.04 0.15 0.93 -0.75 4.35 4.71 2ga5A9 LEU 60 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 2ga5A9 LEU 60 HB3 0.14 0.10 0.05 -0.04 1.64 1.89 2ga5A9 LEU 60 HG 0.16 -0.14 -0.31 -0.04 1.64 1.31 2ga5A9 LEU 60 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 2ga5A9 LEU 60 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.81 2ga5A9 GLU 61 H 0.02 0.83 0.34 -0.55 8.60 9.24 2ga5A9 GLU 61 HA -0.01 0.08 0.98 -0.75 4.29 4.58 2ga5A9 GLU 61 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2ga5A9 GLU 61 HB3 -0.01 0.04 0.28 -0.04 1.99 2.26 2ga5A9 GLU 61 HG2 -0.04 -0.00 -0.25 -0.04 2.34 2.00 2ga5A9 GLU 61 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.21 2ga5A9 ILE 62 H -0.06 0.45 0.47 -0.55 8.25 8.56 2ga5A9 ILE 62 HA -0.16 0.16 0.98 -0.75 4.18 4.41 2ga5A9 ILE 62 HB -0.20 -0.02 0.19 -0.04 1.89 1.83 2ga5A9 ILE 62 HG12 0.10 -0.07 -0.28 -0.04 1.49 1.19 2ga5A9 ILE 62 HG13 0.34 0.00 -0.12 -0.04 1.21 1.39 2ga5A9 ILE 62 HG23 -0.93 -0.03 -0.06 -0.04 0.93 -0.12 2ga5A9 ILE 62 HD13 0.07 0.05 -0.21 -0.04 0.88 0.74 2ga5A9 PRO 63 HA -0.12 0.08 0.38 -0.51 4.44 4.28 2ga5A9 PRO 63 HB2 -0.07 0.05 0.18 -0.04 2.28 2.40 2ga5A9 PRO 63 HB3 -0.07 0.04 0.05 -0.04 2.02 2.01 2ga5A9 PRO 63 HG2 -0.10 -0.18 -0.08 -0.04 2.03 1.63 2ga5A9 PRO 63 HG3 -0.06 0.38 -0.23 -0.04 2.03 2.07 2ga5A9 PRO 63 HD2 -0.14 0.02 0.08 -0.04 3.68 3.60 2ga5A9 PRO 63 HD3 -0.08 0.21 -0.21 -0.04 3.65 3.53 2ga5A9 ALA 64 H -0.31 0.45 0.29 -0.55 8.40 8.29 2ga5A9 ALA 64 HA -0.06 0.10 0.43 -0.75 4.34 4.06 2ga5A9 ALA 64 HB3 -0.36 0.05 -0.09 -0.04 1.41 0.97 2ga5A9 PHE 65 H -0.64 0.07 0.22 -0.55 8.34 7.43 2ga5A9 PHE 65 HA -0.02 0.27 0.95 -0.75 4.62 5.07 2ga5A9 PHE 65 HB2 -0.03 -0.06 -0.09 -0.04 3.15 2.93 2ga5A9 PHE 65 HB3 -0.00 0.08 0.04 -0.04 3.06 3.14 2ga5A9 PHE 65 HD2 0.06 0.11 -0.45 -0.04 7.28 6.96 2ga5A9 PHE 65 HE2 0.05 0.05 -0.09 -0.04 7.38 7.34 2ga5A9 PHE 65 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 2ga5A9 GLY 66 H -0.17 0.26 0.41 -0.55 8.43 8.38 2ga5A9 GLY 66 HA2 -0.06 0.02 0.36 -0.51 4.01 3.82 2ga5A9 GLY 66 HA3 -0.07 0.36 0.97 -0.51 4.01 4.76 2ga5A9 THR 67 H -0.11 0.34 0.31 -0.55 8.28 8.27 2ga5A9 THR 67 HA -0.03 -0.03 1.19 -0.75 4.39 4.76 2ga5A9 THR 67 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 2ga5A9 THR 67 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 2ga5A9 TYR 68 H 0.11 0.41 0.29 -0.55 8.29 8.55 2ga5A9 TYR 68 HA 0.03 0.26 0.73 -0.75 4.56 4.82 2ga5A9 TYR 68 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 2ga5A9 TYR 68 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.87 2ga5A9 TYR 68 HD2 0.07 0.04 -0.08 -0.04 7.15 7.13 2ga5A9 TYR 68 HE2 0.10 0.00 -0.08 -0.04 6.85 6.83 2ga5A9 VAL 69 H 0.21 0.59 0.32 -0.55 8.24 8.80 2ga5A9 VAL 69 HA 0.09 0.24 0.99 -0.75 4.13 4.70 2ga5A9 VAL 69 HB 0.11 -0.15 0.06 -0.04 2.12 2.10 2ga5A9 VAL 69 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 2ga5A9 VAL 69 HG23 0.06 0.07 -0.25 -0.04 0.95 0.79 2ga5A9 ILE 70 H 0.05 0.47 0.15 -0.55 8.25 8.36 2ga5A9 ILE 70 HA 0.06 0.38 1.06 -0.75 4.18 4.93 2ga5A9 ILE 70 HB -0.03 -0.05 0.11 -0.04 1.89 1.88 2ga5A9 ILE 70 HG12 0.04 0.07 -0.52 -0.04 1.49 1.03 2ga5A9 ILE 70 HG13 0.03 0.21 -0.16 -0.04 1.21 1.25 2ga5A9 ILE 70 HG23 -0.08 -0.00 -0.01 -0.04 0.93 0.80 2ga5A9 ILE 70 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 2ga5A9 ASN 71 H 0.08 0.59 0.34 -0.55 8.53 8.99 2ga5A9 ASN 71 HA -0.05 0.14 0.97 -0.75 4.76 5.06 2ga5A9 ASN 71 HB2 -0.05 0.12 0.22 -0.04 2.88 3.13 2ga5A9 ASN 71 HB3 0.03 -0.04 0.08 -0.04 2.79 2.82 2ga5A9 ASN 71 HD21 -0.13 0.27 0.14 -0.04 7.03 7.26 2ga5A9 ASN 71 HD22 -0.21 -0.08 -0.04 -0.04 7.74 7.38 2ga5A9 LYS 72 H -0.13 0.38 -0.02 -0.55 8.42 8.10 2ga5A9 LYS 72 HA -0.22 0.19 0.84 -0.75 4.32 4.37 2ga5A9 LYS 72 HB2 -0.44 0.02 -0.05 -0.04 1.87 1.35 2ga5A9 LYS 72 HB3 -0.23 -0.02 0.03 -0.04 1.79 1.53 2ga5A9 LYS 72 HG2 -0.31 0.07 0.01 -0.04 1.46 1.20 2ga5A9 LYS 72 HG3 -0.74 -0.07 -0.00 -0.04 1.46 0.61 2ga5A9 LYS 72 HD2 -0.24 -0.05 -0.07 -0.04 1.69 1.28 2ga5A9 LYS 72 HD3 -0.19 0.02 0.11 -0.04 1.68 1.58 2ga5A9 LYS 72 HE2 -0.06 0.07 0.06 -0.04 2.99 3.01 2ga5A9 LYS 72 HE3 -0.28 -0.04 -0.01 -0.04 2.99 2.62 2ga5A9 GLN 73 H -0.16 0.07 0.03 -0.55 8.47 7.86 2ga5A9 GLN 73 HA -0.06 0.16 0.68 -0.75 4.36 4.39 2ga5A9 GLN 73 HB2 -0.14 0.02 0.10 -0.04 2.15 2.09 2ga5A9 GLN 73 HB3 -0.11 0.01 0.26 -0.04 2.02 2.14 2ga5A9 GLN 73 HG2 -0.11 0.28 0.15 -0.04 2.40 2.67 2ga5A9 GLN 73 HG3 -0.15 -0.06 0.08 -0.04 2.39 2.23 2ga5A9 GLN 73 HE21 -0.31 -0.04 -0.02 -0.04 6.97 6.56 2ga5A9 GLN 73 HE22 -0.18 -0.02 0.01 -0.04 7.69 7.46 2ga5A9 PRO 74 HA -0.19 0.14 0.41 -0.51 4.44 4.29 2ga5A9 PRO 74 HB2 0.01 -0.08 -0.02 -0.04 2.28 2.16 2ga5A9 PRO 74 HB3 -0.11 0.05 0.04 -0.04 2.02 1.95 2ga5A9 PRO 74 HG2 0.07 -0.06 -0.13 -0.04 2.03 1.87 2ga5A9 PRO 74 HG3 0.05 0.15 0.11 -0.04 2.03 2.31 2ga5A9 PRO 74 HD2 -0.03 0.18 -0.10 -0.04 3.68 3.69 2ga5A9 PRO 74 HD3 -0.12 -0.00 0.17 -0.04 3.65 3.66 2ga5A9 PRO 75 HA -0.02 0.15 0.39 -0.51 4.44 4.44 2ga5A9 PRO 75 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 2ga5A9 PRO 75 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2ga5A9 PRO 75 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 2ga5A9 PRO 75 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 2ga5A9 PRO 75 HD2 -0.05 0.02 0.15 -0.04 3.68 3.77 2ga5A9 PRO 75 HD3 -0.12 0.17 0.17 -0.04 3.65 3.83 2ga5A9 ASN 76 H 0.03 -0.10 -1.02 -0.55 8.53 6.89 2ga5A9 ASN 76 HA 0.03 0.21 0.73 -0.75 4.76 4.97 2ga5A9 ASN 76 HB2 0.08 0.02 0.06 -0.04 2.88 2.99 2ga5A9 ASN 76 HB3 0.04 0.10 -0.04 -0.04 2.79 2.85 2ga5A9 ASN 76 HD21 0.06 0.06 -0.07 -0.04 7.03 7.03 2ga5A9 ASN 76 HD22 0.09 0.01 -0.08 -0.04 7.74 7.71 2ga5A9 LYS 77 H 0.14 0.12 -0.07 -0.55 8.42 8.06 2ga5A9 LYS 77 HA 0.32 0.12 0.48 -0.75 4.32 4.49 2ga5A9 LYS 77 HB2 0.39 -0.07 0.10 -0.04 1.87 2.25 2ga5A9 LYS 77 HB3 0.27 0.11 0.11 -0.04 1.79 2.23 2ga5A9 LYS 77 HG2 0.12 -0.09 -0.15 -0.04 1.46 1.29 2ga5A9 LYS 77 HG3 0.10 -0.01 -0.04 -0.04 1.46 1.47 2ga5A9 LYS 77 HD2 -0.03 0.25 -0.22 -0.04 1.69 1.64 2ga5A9 LYS 77 HD3 0.03 -0.10 -0.37 -0.04 1.68 1.20 2ga5A9 LYS 77 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 2ga5A9 LYS 77 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2ga5A9 GLN 78 H 0.16 0.28 0.14 -0.55 8.47 8.51 2ga5A9 GLN 78 HA 0.49 0.18 0.62 -0.75 4.36 4.88 2ga5A9 GLN 78 HB2 0.23 -0.15 -0.15 -0.04 2.15 2.04 2ga5A9 GLN 78 HB3 0.26 -0.03 0.03 -0.04 2.02 2.24 2ga5A9 GLN 78 HG2 0.20 -0.07 -0.19 -0.04 2.40 2.29 2ga5A9 GLN 78 HG3 0.31 0.09 0.38 -0.04 2.39 3.13 2ga5A9 GLN 78 HE21 0.17 -0.02 0.09 -0.04 6.97 7.17 2ga5A9 GLN 78 HE22 0.13 -0.09 -0.01 -0.04 7.69 7.67 2ga5A9 ILE 79 H 0.15 0.48 0.30 -0.55 8.25 8.63 2ga5A9 ILE 79 HA -0.23 0.27 1.17 -0.75 4.18 4.64 2ga5A9 ILE 79 HB -0.38 -0.09 0.10 -0.04 1.89 1.48 2ga5A9 ILE 79 HG12 -0.96 0.08 -0.00 -0.04 1.49 0.57 2ga5A9 ILE 79 HG13 -2.21 -0.07 -0.10 -0.04 1.21 -1.21 2ga5A9 ILE 79 HG23 -0.21 0.02 -0.20 -0.04 0.93 0.50 2ga5A9 ILE 79 HD13 -0.55 0.02 -0.11 -0.04 0.88 0.20 2ga5A9 TRP 80 H 0.19 0.52 0.28 -0.55 7.97 8.42 2ga5A9 TRP 80 HA 0.05 0.27 0.74 -0.75 4.62 4.92 2ga5A9 TRP 80 HB2 -0.04 -0.01 0.12 -0.04 3.23 3.25 2ga5A9 TRP 80 HB3 -0.01 -0.02 -0.08 -0.04 3.23 3.09 2ga5A9 TRP 80 HD1 -0.01 -0.08 -0.37 -0.04 7.22 6.72 2ga5A9 TRP 80 HE1 -0.00 -0.00 -0.12 -0.04 10.20 10.04 2ga5A9 TRP 80 HE3 -0.01 -0.03 -0.11 -0.04 7.59 7.41 2ga5A9 TRP 80 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2ga5A9 TRP 80 HZ3 -0.01 0.03 -0.06 -0.04 7.13 7.05 2ga5A9 TRP 80 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.13 2ga5A9 LEU 81 H 0.05 0.33 0.35 -0.55 8.37 8.55 2ga5A9 LEU 81 HA 0.12 0.35 1.18 -0.75 4.35 5.26 2ga5A9 LEU 81 HB2 0.33 0.02 0.03 -0.04 1.64 1.98 2ga5A9 LEU 81 HB3 0.24 -0.02 0.25 -0.04 1.64 2.07 2ga5A9 LEU 81 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 2ga5A9 LEU 81 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 2ga5A9 LEU 81 HD23 0.14 0.04 -0.10 -0.04 0.89 0.93 2ga5A9 ALA 82 H 0.13 0.66 0.20 -0.55 8.40 8.85 2ga5A9 ALA 82 HA 0.02 0.02 0.31 -0.75 4.34 3.94 2ga5A9 ALA 82 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 2ga5A9 SER 83 H 0.01 0.54 0.15 -0.55 8.46 8.62 2ga5A9 SER 83 HA -0.02 0.09 0.35 -0.75 4.49 4.15 2ga5A9 SER 83 HB2 -0.02 0.11 0.19 -0.04 3.95 4.18 2ga5A9 SER 83 HB3 -0.07 -0.15 -0.01 -0.04 3.93 3.65 2ga5A9 PRO 84 HA -0.26 0.17 0.34 -0.51 4.44 4.18 2ga5A9 PRO 84 HB2 -0.12 0.33 -0.24 -0.04 2.28 2.21 2ga5A9 PRO 84 HB3 -0.45 -0.05 -0.24 -0.04 2.02 1.24 2ga5A9 PRO 84 HG2 -0.14 0.12 -0.07 -0.04 2.03 1.90 2ga5A9 PRO 84 HG3 -0.30 0.04 -0.09 -0.04 2.03 1.65 2ga5A9 PRO 84 HD2 -0.21 0.09 0.14 -0.04 3.68 3.67 2ga5A9 PRO 84 HD3 -1.28 0.12 0.08 -0.04 3.65 2.53 2ga5A9 LEU 85 H -0.11 -0.03 -0.74 -0.55 8.37 6.95 2ga5A9 LEU 85 HA -0.04 0.24 0.86 -0.75 4.35 4.65 2ga5A9 LEU 85 HB2 -0.03 0.02 0.16 -0.04 1.64 1.75 2ga5A9 LEU 85 HB3 -0.03 0.10 -0.01 -0.04 1.64 1.66 2ga5A9 LEU 85 HG -0.06 -0.12 -0.09 -0.04 1.64 1.33 2ga5A9 LEU 85 HD13 -0.03 -0.00 -0.25 -0.04 0.93 0.61 2ga5A9 LEU 85 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 2ga5A9 SER 86 H -0.05 0.33 -0.26 -0.55 8.46 7.93 2ga5A9 SER 86 HA -0.01 0.00 0.30 -0.75 4.49 4.02 2ga5A9 SER 86 HB2 -0.01 -0.03 -0.23 -0.04 3.95 3.64 2ga5A9 SER 86 HB3 -0.02 0.17 0.31 -0.04 3.93 4.35 2ga5A9 GLY 87 H -0.03 0.10 -0.04 -0.55 8.43 7.92 2ga5A9 GLY 87 HA2 -0.07 0.26 0.78 -0.51 4.01 4.47 2ga5A9 GLY 87 HA3 -0.05 0.01 0.29 -0.51 4.01 3.75 2ga5A9 PRO 88 HA -0.12 0.05 0.08 -0.51 4.44 3.95 2ga5A9 PRO 88 HB2 -1.08 -0.01 -0.13 -0.04 2.28 1.02 2ga5A9 PRO 88 HB3 -0.13 -0.00 -0.04 -0.04 2.02 1.82 2ga5A9 PRO 88 HG2 -0.36 0.04 0.07 -0.04 2.03 1.74 2ga5A9 PRO 88 HG3 -0.14 0.06 0.00 -0.04 2.03 1.91 2ga5A9 PRO 88 HD2 -0.11 0.20 0.11 -0.04 3.68 3.84 2ga5A9 PRO 88 HD3 -0.05 0.09 -0.09 -0.04 3.65 3.55 2ga5A9 ASN 89 H -0.16 0.05 0.26 -0.55 8.53 8.14 2ga5A9 ASN 89 HA -0.34 0.18 0.99 -0.75 4.76 4.83 2ga5A9 ASN 89 HB2 0.10 -0.08 0.22 -0.04 2.88 3.09 2ga5A9 ASN 89 HB3 -0.43 -0.03 -0.01 -0.04 2.79 2.28 2ga5A9 ASN 89 HD21 -0.19 0.04 -0.10 -0.04 7.03 6.73 2ga5A9 ASN 89 HD22 -0.09 0.00 -0.17 -0.04 7.74 7.45 2ga5A9 ARG 90 H -0.41 0.20 0.09 -0.55 8.46 7.79 2ga5A9 ARG 90 HA -0.13 0.14 0.60 -0.75 4.34 4.21 2ga5A9 ARG 90 HB2 -0.14 -0.01 0.15 -0.04 1.90 1.86 2ga5A9 ARG 90 HB3 0.06 0.01 -0.05 -0.04 1.80 1.78 2ga5A9 ARG 90 HG2 0.04 0.01 -0.07 -0.04 1.67 1.61 2ga5A9 ARG 90 HG3 -1.01 -0.07 -0.18 -0.04 1.67 0.38 2ga5A9 ARG 90 HD2 -0.24 -0.02 0.06 -0.04 3.22 2.98 2ga5A9 ARG 90 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 2ga5A9 PHE 91 H 0.25 0.70 0.36 -0.55 8.34 9.10 2ga5A9 PHE 91 HA 0.07 0.13 0.62 -0.75 4.62 4.68 2ga5A9 PHE 91 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 2ga5A9 PHE 91 HB3 0.20 -0.03 -0.24 -0.04 3.06 2.95 2ga5A9 PHE 91 HD2 0.00 0.20 -0.19 -0.04 7.28 7.26 2ga5A9 PHE 91 HE2 -0.02 -0.00 -0.29 -0.04 7.38 7.03 2ga5A9 PHE 91 HZ -0.01 0.05 -0.20 -0.04 7.32 7.12 2ga5A9 ASP 92 H 0.23 0.59 0.25 -0.55 8.40 8.92 2ga5A9 ASP 92 HA 0.32 0.20 0.93 -0.75 4.63 5.33 2ga5A9 ASP 92 HB2 0.12 0.00 0.11 -0.04 2.71 2.90 2ga5A9 ASP 92 HB3 0.10 0.05 0.21 -0.04 2.70 3.02 2ga5A9 LEU 93 H 0.15 0.24 0.17 -0.55 8.37 8.38 2ga5A9 LEU 93 HA -0.75 -0.01 0.33 -0.75 4.35 3.17 2ga5A9 LEU 93 HB2 -0.46 -0.06 -0.05 -0.04 1.64 1.02 2ga5A9 LEU 93 HB3 -0.42 0.04 0.03 -0.04 1.64 1.25 2ga5A9 LEU 93 HG -0.02 -0.01 0.21 -0.04 1.64 1.78 2ga5A9 LEU 93 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 2ga5A9 LEU 93 HD23 0.10 0.03 0.06 -0.04 0.89 1.04 2ga5A9 LEU 94 H -0.30 0.47 0.12 -0.55 8.37 8.12 2ga5A9 LEU 94 HA -0.07 0.09 0.94 -0.75 4.35 4.55 2ga5A9 LEU 94 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 2ga5A9 LEU 94 HB3 -0.02 0.12 0.20 -0.04 1.64 1.89 2ga5A9 LEU 94 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2ga5A9 LEU 94 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.69 2ga5A9 LEU 94 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2ga5A9 ASN 95 H -0.08 0.18 0.04 -0.55 8.53 8.12 2ga5A9 ASN 95 HA -0.06 -0.00 0.35 -0.75 4.76 4.29 2ga5A9 ASN 95 HB2 -0.03 0.12 -0.06 -0.04 2.88 2.87 2ga5A9 ASN 95 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 2ga5A9 ASN 95 HD21 -0.01 0.04 -0.09 -0.04 7.03 6.93 2ga5A9 ASN 95 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2ga5A9 GLY 96 H -0.14 0.07 -0.09 -0.55 8.43 7.73 2ga5A9 GLY 96 HA2 -0.16 -0.04 0.23 -0.51 4.01 3.53 2ga5A9 GLY 96 HA3 -0.07 0.06 0.30 -0.51 4.01 3.79 2ga5A9 GLU 97 H -0.20 0.09 -1.25 -0.55 8.60 6.69 2ga5A9 GLU 97 HA 0.17 0.01 0.76 -0.75 4.29 4.48 2ga5A9 GLU 97 HB2 0.09 0.00 -0.02 -0.04 2.09 2.12 2ga5A9 GLU 97 HB3 -0.01 0.32 0.12 -0.04 1.99 2.38 2ga5A9 GLU 97 HG2 0.06 -0.02 -0.10 -0.04 2.34 2.25 2ga5A9 GLU 97 HG3 0.04 -0.05 -0.51 -0.04 2.34 1.78 2ga5A9 TRP 98 H -0.13 0.13 0.07 -0.55 7.97 7.50 2ga5A9 TRP 98 HA -0.00 0.31 0.68 -0.75 4.62 4.85 2ga5A9 TRP 98 HB2 -0.47 -0.09 0.13 -0.04 3.23 2.76 2ga5A9 TRP 98 HB3 -0.05 -0.00 -0.13 -0.04 3.23 3.00 2ga5A9 TRP 98 HD1 -1.52 0.01 -0.01 -0.04 7.22 5.66 2ga5A9 TRP 98 HE1 0.02 0.04 -0.28 -0.04 10.20 9.94 2ga5A9 TRP 98 HE3 0.05 0.07 -0.52 -0.04 7.59 7.15 2ga5A9 TRP 98 HZ2 -0.35 0.01 -0.04 -0.04 7.44 7.02 2ga5A9 TRP 98 HZ3 0.11 0.08 -0.55 -0.04 7.13 6.73 2ga5A9 TRP 98 HH2 0.09 0.03 -0.13 -0.04 7.19 7.14 2ga5A9 VAL 99 H 0.22 0.65 0.39 -0.55 8.24 8.95 2ga5A9 VAL 99 HA 0.44 0.18 1.09 -0.75 4.13 5.08 2ga5A9 VAL 99 HB 0.13 0.17 -0.07 -0.04 2.12 2.31 2ga5A9 VAL 99 HG13 0.08 0.03 -0.41 -0.04 0.97 0.63 2ga5A9 VAL 99 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 2ga5A9 SER 100 H 0.17 0.70 0.26 -0.55 8.46 9.05 2ga5A9 SER 100 HA -0.09 0.14 1.04 -0.75 4.49 4.82 2ga5A9 SER 100 HB2 -0.94 0.00 -0.04 -0.04 3.95 2.93 2ga5A9 SER 100 HB3 -0.27 -0.05 0.04 -0.04 3.93 3.60 2ga5A9 LEU 101 H -0.05 0.21 0.19 -0.55 8.37 8.17 2ga5A9 LEU 101 HA -0.01 0.08 0.32 -0.75 4.35 3.99 2ga5A9 LEU 101 HB2 -0.02 0.05 0.16 -0.04 1.64 1.79 2ga5A9 LEU 101 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.64 2ga5A9 LEU 101 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 2ga5A9 LEU 101 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 2ga5A9 LEU 101 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2ga5A9 ARG 102 H -0.08 0.00 -0.50 -0.55 8.46 7.32 2ga5A9 ARG 102 HA -0.04 0.00 0.32 -0.75 4.34 3.87 2ga5A9 ARG 102 HB2 -0.07 0.02 0.07 -0.04 1.90 1.87 2ga5A9 ARG 102 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.68 2ga5A9 ARG 102 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 2ga5A9 ARG 102 HG3 -0.02 0.07 -0.29 -0.04 1.67 1.40 2ga5A9 ARG 102 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2ga5A9 ARG 102 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2ga5A9 ASN 103 H -0.01 0.05 0.27 -0.55 8.53 8.29 2ga5A9 ASN 103 HA -0.00 -0.01 0.38 -0.75 4.76 4.37 2ga5A9 ASN 103 HB2 -0.00 -0.09 -0.17 -0.04 2.88 2.57 2ga5A9 ASN 103 HB3 0.01 0.07 0.12 -0.04 2.79 2.94 2ga5A9 ASN 103 HD21 0.01 0.04 0.09 -0.04 7.03 7.13 2ga5A9 ASN 103 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 2ga5A9 GLY 104 H 0.00 0.47 -0.88 -0.55 8.43 7.48 2ga5A9 GLY 104 HA2 0.03 -0.06 0.15 -0.51 4.01 3.62 2ga5A9 GLY 104 HA3 0.02 -0.03 0.38 -0.51 4.01 3.88 2ga5A9 THR 105 H 0.04 0.46 0.11 -0.55 8.28 8.34 2ga5A9 THR 105 HA 0.08 0.19 0.83 -0.75 4.39 4.73 2ga5A9 THR 105 HB 0.16 -0.06 0.02 -0.04 4.32 4.40 2ga5A9 THR 105 HG23 0.04 0.05 -0.06 -0.04 1.22 1.21 2ga5A9 LYS 106 H 0.14 0.18 0.21 -0.55 8.42 8.38 2ga5A9 LYS 106 HA 0.21 0.34 1.09 -0.75 4.32 5.21 2ga5A9 LYS 106 HB2 0.03 -0.21 -0.05 -0.04 1.87 1.61 2ga5A9 LYS 106 HB3 0.06 0.15 0.07 -0.04 1.79 2.02 2ga5A9 LYS 106 HG2 0.08 0.12 -0.30 -0.04 1.46 1.32 2ga5A9 LYS 106 HG3 0.07 -0.04 0.05 -0.04 1.46 1.50 2ga5A9 LYS 106 HD2 0.06 0.05 -0.08 -0.04 1.69 1.68 2ga5A9 LYS 106 HD3 0.05 0.08 -0.04 -0.04 1.68 1.72 2ga5A9 LYS 106 HE2 0.04 -0.16 -0.07 -0.04 2.99 2.76 2ga5A9 LYS 106 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 2ga5A9 LEU 107 H -0.38 0.42 0.22 -0.55 8.37 8.08 2ga5A9 LEU 107 HA -0.60 0.13 0.42 -0.75 4.35 3.54 2ga5A9 LEU 107 HB2 -0.95 0.09 0.13 -0.04 1.64 0.87 2ga5A9 LEU 107 HB3 -0.37 -0.10 0.25 -0.04 1.64 1.38 2ga5A9 LEU 107 HG -0.32 0.02 -0.05 -0.04 1.64 1.25 2ga5A9 LEU 107 HD13 -0.33 0.03 -0.06 -0.04 0.93 0.52 2ga5A9 LEU 107 HD23 -0.11 -0.04 -0.26 -0.04 0.89 0.44 2ga5A9 THR 108 H -0.08 0.21 0.08 -0.55 8.28 7.94 2ga5A9 THR 108 HA -0.04 0.08 0.32 -0.75 4.39 4.00 2ga5A9 THR 108 HB 0.06 0.04 0.12 -0.04 4.32 4.50 2ga5A9 THR 108 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.09 2ga5A9 ASP 109 H -0.01 -0.06 -1.21 -0.55 8.40 6.57 2ga5A9 ASP 109 HA 0.02 0.13 0.55 -0.75 4.63 4.58 2ga5A9 ASP 109 HB2 0.04 -0.13 0.03 -0.04 2.71 2.61 2ga5A9 ASP 109 HB3 0.06 0.04 0.06 -0.04 2.70 2.81 2ga5A9 ILE 110 H 0.05 0.70 0.25 -0.55 8.25 8.70 2ga5A9 ILE 110 HA 0.06 0.07 0.57 -0.75 4.18 4.13 2ga5A9 ILE 110 HB 0.21 0.11 0.22 -0.04 1.89 2.39 2ga5A9 ILE 110 HG12 0.12 -0.05 0.04 -0.04 1.49 1.57 2ga5A9 ILE 110 HG13 0.17 -0.03 -0.00 -0.04 1.21 1.31 2ga5A9 ILE 110 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.89 2ga5A9 ILE 110 HD13 0.06 0.00 0.03 -0.04 0.88 0.93 2ga5A9 LEU 111 H -0.01 0.67 -0.04 -0.55 8.37 8.44 2ga5A9 LEU 111 HA -0.04 0.10 0.50 -0.75 4.35 4.15 2ga5A9 LEU 111 HB2 -0.10 0.04 -0.06 -0.04 1.64 1.48 2ga5A9 LEU 111 HB3 -0.13 0.05 -0.10 -0.04 1.64 1.41 2ga5A9 LEU 111 HG -0.26 0.01 -0.10 -0.04 1.64 1.24 2ga5A9 LEU 111 HD13 -0.70 0.01 -0.07 -0.04 0.93 0.12 2ga5A9 LEU 111 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.59 2ga5A9 THR 112 H -0.03 0.30 -0.31 -0.55 8.28 7.69 2ga5A9 THR 112 HA -0.04 0.08 0.48 -0.75 4.39 4.15 2ga5A9 THR 112 HB -0.01 0.09 0.25 -0.04 4.32 4.61 2ga5A9 THR 112 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2ga5A9 GLU 113 H 0.01 0.44 -0.16 -0.55 8.60 8.35 2ga5A9 GLU 113 HA 0.00 0.07 0.51 -0.75 4.29 4.12 2ga5A9 GLU 113 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 2ga5A9 GLU 113 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2ga5A9 GLU 113 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 2ga5A9 GLU 113 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 2ga5A9 GLU 114 H 0.03 0.33 -0.33 -0.55 8.60 8.08 2ga5A9 GLU 114 HA 0.04 0.06 0.45 -0.75 4.29 4.08 2ga5A9 GLU 114 HB2 0.09 0.06 0.19 -0.04 2.09 2.39 2ga5A9 GLU 114 HB3 0.15 -0.00 0.22 -0.04 1.99 2.32 2ga5A9 GLU 114 HG2 0.25 -0.05 -0.04 -0.04 2.34 2.45 2ga5A9 GLU 114 HG3 0.13 -0.02 -0.19 -0.04 2.34 2.22 2ga5A9 VAL 115 H 0.03 0.48 -0.21 -0.55 8.24 7.99 2ga5A9 VAL 115 HA 0.05 0.05 0.40 -0.75 4.13 3.87 2ga5A9 VAL 115 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 2ga5A9 VAL 115 HG13 -0.05 -0.06 0.04 -0.04 0.97 0.86 2ga5A9 VAL 115 HG23 -0.04 -0.04 0.01 -0.04 0.95 0.84 2ga5A9 GLU 116 H -0.02 0.32 -0.46 -0.55 8.60 7.89 2ga5A9 GLU 116 HA -0.05 0.08 0.48 -0.75 4.29 4.05 2ga5A9 GLU 116 HB2 -0.02 0.23 0.19 -0.04 2.09 2.45 2ga5A9 GLU 116 HB3 -0.02 0.03 0.18 -0.04 1.99 2.13 2ga5A9 GLU 116 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.13 2ga5A9 GLU 116 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.32 2ga5A9 LYS 117 H -0.03 0.58 -0.12 -0.55 8.42 8.29 2ga5A9 LYS 117 HA -0.04 -0.06 0.61 -0.75 4.32 4.07 2ga5A9 LYS 117 HB2 -0.01 0.14 0.13 -0.04 1.87 2.08 2ga5A9 LYS 117 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 2ga5A9 LYS 117 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 2ga5A9 LYS 117 HG3 -0.01 0.20 0.12 -0.04 1.46 1.73 2ga5A9 LYS 117 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2ga5A9 LYS 117 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2ga5A9 LYS 117 HE2 0.00 0.07 -0.03 -0.04 2.99 3.00 2ga5A9 LYS 117 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2ga5A9 ALA 118 H -0.09 0.18 -0.59 -0.55 8.40 7.36 2ga5A9 ALA 118 HA -0.09 0.12 0.58 -0.75 4.34 4.19 2ga5A9 ALA 118 HB3 -0.14 -0.02 0.07 -0.04 1.41 1.28 2ga5A9 ILE 119 H -0.22 0.28 -0.20 -0.55 8.25 7.56 2ga5A9 ILE 119 HA -0.35 0.20 0.79 -0.75 4.18 4.07 2ga5A9 ILE 119 HB -0.16 0.03 0.07 -0.04 1.89 1.79 2ga5A9 ILE 119 HG12 -1.34 -0.05 -0.07 -0.04 1.49 -0.01 2ga5A9 ILE 119 HG13 -0.67 -0.01 0.00 -0.04 1.21 0.49 2ga5A9 ILE 119 HG23 -0.06 -0.00 0.03 -0.04 0.93 0.86 2ga5A9 ILE 119 HD13 -0.06 -0.06 -0.03 -0.04 0.88 0.68 2ga5A9 SER 120 H -0.10 0.34 -0.01 -0.55 8.46 8.14 2ga5A9 SER 120 HA -0.03 0.17 0.76 -0.75 4.49 4.63 2ga5A9 SER 120 HB2 -0.04 0.04 0.17 -0.04 3.95 4.08 2ga5A9 SER 120 HB3 -0.03 -0.07 0.16 -0.04 3.93 3.95 2ga5A9 LYS 121 H -0.05 0.10 0.11 -0.55 8.42 8.03 2ga5A9 LYS 121 HA -0.02 0.01 0.34 -0.75 4.32 3.90 2ga5A9 LYS 121 HB2 -0.03 -0.20 0.32 -0.04 1.87 1.92 2ga5A9 LYS 121 HB3 -0.03 0.15 0.07 -0.04 1.79 1.94 2ga5A9 LYS 121 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 2ga5A9 LYS 121 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 2ga5A9 LYS 121 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 2ga5A9 LYS 121 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 2ga5A9 LYS 121 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2ga5A9 LYS 121 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 2ga5A9 SER 122 H -0.05 -0.14 -1.17 -0.55 8.46 6.55 2ga5A9 SER 122 HA -0.02 0.13 0.79 -0.75 4.49 4.64 2ga5A9 SER 122 HB2 -0.05 0.02 -0.06 -0.04 3.95 3.82 2ga5A9 SER 122 HB3 -0.05 0.07 -0.04 -0.04 3.93 3.88 2ga5A9 GLN 123 H -0.04 0.11 -0.41 -0.55 8.47 7.58 2ga5A9 GLN 123 HA 0.00 0.12 0.24 -0.75 4.36 3.97 2ga5A9 GLN 123 HB2 -0.01 0.14 -0.03 -0.04 2.15 2.21 2ga5A9 GLN 123 HB3 -0.00 0.09 -0.15 -0.04 2.02 1.91 2ga5A9 GLN 123 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 2ga5A9 GLN 123 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 2ga5A9 GLN 123 HE21 0.02 0.00 0.04 -0.04 6.97 6.99 2ga5A9 GLN 123 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63