============================================================================= 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 4.251 -20.606 -8.513 -99.200 -91.000 HIS 23 0.900 6.719 -17.079 -4.722 -99.200 -91.000 TYR 29 0.840 0.299 -13.350 -15.710 -99.200 -91.000 HIS 32 0.900 -0.759 -7.264 -15.029 -99.200 -91.000 HIS 44 0.900 -9.825 4.818 -17.407 -99.200 -91.000 HIS 55 0.900 0.927 -9.389 0.906 -99.200 -91.000 PHE 65 1.000 -18.463 -2.961 -17.900 -99.200 -91.000 TYR 68 0.840 -13.500 -9.270 -14.830 -99.200 -91.000 TRP 80 1.040 -9.336 -21.081 -7.952 -99.200 -91.000 TRP6 80 1.020 -11.133 -21.285 -6.437 -99.200 -91.000 PHE 91 1.000 -7.408 -19.324 -16.350 -99.200 -91.000 TRP 98 1.040 -0.313 -17.698 -14.626 -99.200 -91.000 TRP6 98 1.020 -0.083 -19.253 -12.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga5A18 MET 1 HA -0.02 -0.07 0.19 -0.75 4.52 3.86 2ga5A18 MET 1 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 2ga5A18 MET 1 HB3 -0.03 0.04 0.06 -0.04 2.03 2.06 2ga5A18 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.57 2ga5A18 MET 1 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.52 2ga5A18 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2ga5A18 GLU 2 H -0.02 0.05 0.07 -0.55 8.60 8.15 2ga5A18 GLU 2 HA -0.02 0.00 0.33 -0.75 4.29 3.85 2ga5A18 GLU 2 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 2ga5A18 GLU 2 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2ga5A18 GLU 2 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2ga5A18 GLU 2 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 2ga5A18 SER 3 H -0.02 0.16 0.16 -0.55 8.46 8.21 2ga5A18 SER 3 HA -0.02 0.07 0.66 -0.75 4.49 4.45 2ga5A18 SER 3 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2ga5A18 SER 3 HB3 -0.02 -0.09 -0.01 -0.04 3.93 3.77 2ga5A18 SER 4 H -0.01 0.19 -0.02 -0.55 8.46 8.08 2ga5A18 SER 4 HA -0.01 0.10 0.58 -0.75 4.49 4.41 2ga5A18 SER 4 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.97 2ga5A18 SER 4 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2ga5A18 THR 5 H -0.01 0.23 0.10 -0.55 8.28 8.05 2ga5A18 THR 5 HA -0.00 0.20 0.99 -0.75 4.39 4.82 2ga5A18 THR 5 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2ga5A18 THR 5 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 2ga5A18 ASP 6 H -0.00 0.31 0.21 -0.55 8.40 8.37 2ga5A18 ASP 6 HA -0.00 0.11 0.53 -0.75 4.63 4.51 2ga5A18 ASP 6 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 2ga5A18 ASP 6 HB3 -0.00 0.04 -0.38 -0.04 2.70 2.31 2ga5A18 GLY 7 H -0.00 0.10 0.06 -0.55 8.43 8.05 2ga5A18 GLY 7 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 2ga5A18 GLY 7 HA3 -0.00 0.26 0.88 -0.51 4.01 4.64 2ga5A18 GLN 8 H 0.00 0.15 0.08 -0.55 8.47 8.16 2ga5A18 GLN 8 HA 0.00 0.14 0.62 -0.75 4.36 4.37 2ga5A18 GLN 8 HB2 0.00 -0.02 0.14 -0.04 2.15 2.22 2ga5A18 GLN 8 HB3 0.00 0.02 0.24 -0.04 2.02 2.23 2ga5A18 GLN 8 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2ga5A18 GLN 8 HG3 0.00 -0.00 -0.08 -0.04 2.39 2.27 2ga5A18 GLN 8 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 2ga5A18 GLN 8 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2ga5A18 VAL 9 H 0.00 0.47 0.11 -0.55 8.24 8.27 2ga5A18 VAL 9 HA 0.00 0.14 0.84 -0.75 4.13 4.36 2ga5A18 VAL 9 HB 0.00 0.06 -0.07 -0.04 2.12 2.07 2ga5A18 VAL 9 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 2ga5A18 VAL 9 HG23 0.00 0.06 -0.17 -0.04 0.95 0.80 2ga5A18 VAL 10 H 0.00 0.14 0.10 -0.55 8.24 7.93 2ga5A18 VAL 10 HA 0.01 0.07 0.37 -0.75 4.13 3.81 2ga5A18 VAL 10 HB 0.01 0.23 -0.06 -0.04 2.12 2.27 2ga5A18 VAL 10 HG13 0.01 -0.02 0.01 -0.04 0.97 0.94 2ga5A18 VAL 10 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 2ga5A18 PRO 11 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2ga5A18 PRO 11 HB2 0.00 0.01 0.23 -0.04 2.28 2.48 2ga5A18 PRO 11 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2ga5A18 PRO 11 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 2ga5A18 PRO 11 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2ga5A18 PRO 11 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2ga5A18 PRO 11 HD3 0.00 0.10 0.10 -0.04 3.65 3.81 2ga5A18 GLN 12 H 0.01 0.78 0.29 -0.55 8.47 9.01 2ga5A18 GLN 12 HA 0.01 0.17 0.68 -0.75 4.36 4.47 2ga5A18 GLN 12 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 2ga5A18 GLN 12 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2ga5A18 GLN 12 HG2 0.02 0.02 0.15 -0.04 2.40 2.55 2ga5A18 GLN 12 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 2ga5A18 GLN 12 HE21 0.05 -0.03 0.00 -0.04 6.97 6.95 2ga5A18 GLN 12 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2ga5A18 GLU 13 H 0.01 0.06 -0.05 -0.55 8.60 8.08 2ga5A18 GLU 13 HA 0.01 0.46 0.62 -0.75 4.29 4.62 2ga5A18 GLU 13 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 2ga5A18 GLU 13 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2ga5A18 GLU 13 HG2 0.00 0.01 -0.22 -0.04 2.34 2.09 2ga5A18 GLU 13 HG3 0.00 0.04 -0.12 -0.04 2.34 2.21 2ga5A18 VAL 14 H 0.00 0.00 -0.32 -0.55 8.24 7.38 2ga5A18 VAL 14 HA 0.00 0.08 0.32 -0.75 4.13 3.78 2ga5A18 VAL 14 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2ga5A18 VAL 14 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 2ga5A18 VAL 14 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 2ga5A18 LEU 15 H 0.00 0.08 -0.34 -0.55 8.37 7.56 2ga5A18 LEU 15 HA 0.00 0.06 0.42 -0.75 4.35 4.08 2ga5A18 LEU 15 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 2ga5A18 LEU 15 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 2ga5A18 LEU 15 HG 0.01 0.10 -0.03 -0.04 1.64 1.67 2ga5A18 LEU 15 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 2ga5A18 LEU 15 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 2ga5A18 ASN 16 H 0.00 0.18 -0.40 -0.55 8.53 7.77 2ga5A18 ASN 16 HA -0.01 0.07 0.27 -0.75 4.76 4.34 2ga5A18 ASN 16 HB2 -0.01 0.05 -0.49 -0.04 2.88 2.39 2ga5A18 ASN 16 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.73 2ga5A18 ASN 16 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2ga5A18 ASN 16 HD22 -0.01 -0.03 0.06 -0.04 7.74 7.72 2ga5A18 LEU 17 H -0.02 0.09 0.12 -0.55 8.37 8.02 2ga5A18 LEU 17 HA -0.01 0.08 0.36 -0.75 4.35 4.02 2ga5A18 LEU 17 HB2 -0.04 -0.00 0.07 -0.04 1.64 1.63 2ga5A18 LEU 17 HB3 -0.04 0.03 0.14 -0.04 1.64 1.73 2ga5A18 LEU 17 HG -0.03 -0.08 -0.27 -0.04 1.64 1.22 2ga5A18 LEU 17 HD13 -0.04 -0.03 -0.40 -0.04 0.93 0.41 2ga5A18 LEU 17 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.72 2ga5A18 PRO 18 HA 0.03 0.16 0.43 -0.51 4.44 4.55 2ga5A18 PRO 18 HB2 0.03 -0.18 0.24 -0.04 2.28 2.33 2ga5A18 PRO 18 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 2ga5A18 PRO 18 HG2 0.01 -0.06 0.06 -0.04 2.03 2.01 2ga5A18 PRO 18 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 2ga5A18 PRO 18 HD2 -0.01 0.05 0.14 -0.04 3.68 3.83 2ga5A18 PRO 18 HD3 -0.00 0.21 0.17 -0.04 3.65 3.98 2ga5A18 LEU 19 H 0.04 0.73 0.27 -0.55 8.37 8.87 2ga5A18 LEU 19 HA 0.13 0.03 0.28 -0.75 4.35 4.04 2ga5A18 LEU 19 HB2 0.08 -0.00 0.13 -0.04 1.64 1.81 2ga5A18 LEU 19 HB3 0.15 0.02 -0.00 -0.04 1.64 1.76 2ga5A18 LEU 19 HG 0.01 0.05 0.04 -0.04 1.64 1.69 2ga5A18 LEU 19 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2ga5A18 LEU 19 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2ga5A18 GLU 20 H 0.08 0.12 -0.36 -0.55 8.60 7.90 2ga5A18 GLU 20 HA 0.12 0.09 0.39 -0.75 4.29 4.13 2ga5A18 GLU 20 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 2ga5A18 GLU 20 HB3 0.05 0.06 -0.05 -0.04 1.99 2.00 2ga5A18 GLU 20 HG2 0.04 -0.00 0.06 -0.04 2.34 2.40 2ga5A18 GLU 20 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2ga5A18 LYS 21 H 0.07 0.24 -0.15 -0.55 8.42 8.03 2ga5A18 LYS 21 HA 0.05 0.08 0.44 -0.75 4.32 4.13 2ga5A18 LYS 21 HB2 0.04 0.10 0.14 -0.04 1.87 2.11 2ga5A18 LYS 21 HB3 0.02 -0.00 0.03 -0.04 1.79 1.80 2ga5A18 LYS 21 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 2ga5A18 LYS 21 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2ga5A18 LYS 21 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 2ga5A18 LYS 21 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2ga5A18 LYS 21 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ga5A18 LYS 21 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2ga5A18 TYR 22 H 0.19 0.47 -0.27 -0.55 8.29 8.13 2ga5A18 TYR 22 HA -0.02 0.01 0.46 -0.75 4.56 4.25 2ga5A18 TYR 22 HB2 -0.05 -0.06 -0.01 -0.04 3.06 2.90 2ga5A18 TYR 22 HB3 0.02 0.10 0.09 -0.04 2.98 3.14 2ga5A18 TYR 22 HD2 0.02 0.01 0.00 -0.04 7.15 7.13 2ga5A18 TYR 22 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.84 2ga5A18 HIS 23 H 0.20 0.74 0.06 -0.55 8.41 8.87 2ga5A18 HIS 23 HA -0.46 0.02 0.42 -0.75 4.63 3.86 2ga5A18 HIS 23 HB2 0.09 0.13 0.15 -0.04 3.26 3.59 2ga5A18 HIS 23 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 2ga5A18 HIS 23 HD2 -0.05 -0.08 0.11 -0.04 6.97 6.90 2ga5A18 HIS 23 HE1 0.07 0.02 0.00 -0.04 7.75 7.80 2ga5A18 GLU 24 H 0.08 0.38 -0.42 -0.55 8.60 8.10 2ga5A18 GLU 24 HA 0.04 0.06 0.49 -0.75 4.29 4.13 2ga5A18 GLU 24 HB2 0.05 0.14 0.19 -0.04 2.09 2.43 2ga5A18 GLU 24 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 2ga5A18 GLU 24 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 2ga5A18 GLU 24 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2ga5A18 GLU 25 H 0.07 0.38 -0.24 -0.55 8.60 8.26 2ga5A18 GLU 25 HA 0.14 0.10 0.50 -0.75 4.29 4.28 2ga5A18 GLU 25 HB2 0.08 0.13 0.27 -0.04 2.09 2.54 2ga5A18 GLU 25 HB3 0.36 -0.09 -0.04 -0.04 1.99 2.17 2ga5A18 GLU 25 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 2ga5A18 GLU 25 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 2ga5A18 ALA 26 H 0.19 0.71 0.08 -0.55 8.40 8.84 2ga5A18 ALA 26 HA 0.41 -0.01 0.38 -0.75 4.34 4.37 2ga5A18 ALA 26 HB3 0.06 0.05 0.06 -0.04 1.41 1.53 2ga5A18 ASP 27 H 0.08 0.41 -0.29 -0.55 8.40 8.05 2ga5A18 ASP 27 HA 0.06 0.00 0.45 -0.75 4.63 4.38 2ga5A18 ASP 27 HB2 0.16 0.04 0.19 -0.04 2.71 3.06 2ga5A18 ASP 27 HB3 0.07 0.07 0.19 -0.04 2.70 2.99 2ga5A18 ASP 28 H 0.09 0.42 -0.32 -0.55 8.40 8.04 2ga5A18 ASP 28 HA 0.03 0.01 0.49 -0.75 4.63 4.41 2ga5A18 ASP 28 HB2 0.02 0.09 0.21 -0.04 2.71 2.99 2ga5A18 ASP 28 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 2ga5A18 TYR 29 H 0.22 0.48 -0.34 -0.55 8.29 8.10 2ga5A18 TYR 29 HA 0.19 0.04 0.45 -0.75 4.56 4.48 2ga5A18 TYR 29 HB2 0.12 0.18 0.22 -0.04 3.06 3.54 2ga5A18 TYR 29 HB3 -0.10 -0.06 -0.05 -0.04 2.98 2.73 2ga5A18 TYR 29 HD2 0.31 0.03 -0.12 -0.04 7.15 7.33 2ga5A18 TYR 29 HE2 0.21 -0.02 0.00 -0.04 6.85 7.00 2ga5A18 LEU 30 H 0.06 0.60 -0.05 -0.55 8.37 8.43 2ga5A18 LEU 30 HA -0.11 0.03 0.41 -0.75 4.35 3.93 2ga5A18 LEU 30 HB2 -0.03 0.08 0.11 -0.04 1.64 1.77 2ga5A18 LEU 30 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.45 2ga5A18 LEU 30 HG -0.10 -0.05 -0.01 -0.04 1.64 1.44 2ga5A18 LEU 30 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2ga5A18 LEU 30 HD23 -0.09 -0.03 -0.26 -0.04 0.89 0.47 2ga5A18 ASP 31 H -0.01 0.53 -0.16 -0.55 8.40 8.21 2ga5A18 ASP 31 HA -0.05 0.01 0.39 -0.75 4.63 4.22 2ga5A18 ASP 31 HB2 0.01 0.25 0.24 -0.04 2.71 3.18 2ga5A18 ASP 31 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 2ga5A18 HIS 32 H 0.04 0.55 -0.17 -0.55 8.41 8.29 2ga5A18 HIS 32 HA -0.03 0.02 0.42 -0.75 4.63 4.29 2ga5A18 HIS 32 HB2 -0.05 -0.03 0.12 -0.04 3.26 3.26 2ga5A18 HIS 32 HB3 -0.06 0.34 0.22 -0.04 3.20 3.65 2ga5A18 HIS 32 HD2 -0.19 -0.01 0.03 -0.04 6.97 6.76 2ga5A18 HIS 32 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.57 2ga5A18 LEU 33 H -0.35 0.26 -0.68 -0.55 8.37 7.05 2ga5A18 LEU 33 HA -0.38 0.02 0.46 -0.75 4.35 3.69 2ga5A18 LEU 33 HB2 -0.25 0.14 0.31 -0.04 1.64 1.80 2ga5A18 LEU 33 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.39 2ga5A18 LEU 33 HG -0.18 -0.08 -0.06 -0.04 1.64 1.27 2ga5A18 LEU 33 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.66 2ga5A18 LEU 33 HD23 -0.55 -0.06 -0.02 -0.04 0.89 0.22 2ga5A18 LEU 34 H -0.11 0.65 0.04 -0.55 8.37 8.40 2ga5A18 LEU 34 HA -0.05 0.04 0.40 -0.75 4.35 3.99 2ga5A18 LEU 34 HB2 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2ga5A18 LEU 34 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.59 2ga5A18 LEU 34 HG -0.06 0.23 0.25 -0.04 1.64 2.01 2ga5A18 LEU 34 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 2ga5A18 LEU 34 HD23 -0.07 -0.07 -0.11 -0.04 0.89 0.60 2ga5A18 ASP 35 H -0.03 0.39 -0.39 -0.55 8.40 7.82 2ga5A18 ASP 35 HA -0.01 0.05 0.45 -0.75 4.63 4.36 2ga5A18 ASP 35 HB2 0.00 0.17 0.10 -0.04 2.71 2.94 2ga5A18 ASP 35 HB3 0.04 0.05 0.09 -0.04 2.70 2.83 2ga5A18 SER 36 H 0.03 0.51 -0.18 -0.55 8.46 8.27 2ga5A18 SER 36 HA 0.02 0.07 0.50 -0.75 4.49 4.32 2ga5A18 SER 36 HB2 0.14 0.23 0.20 -0.04 3.95 4.49 2ga5A18 SER 36 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 2ga5A18 LEU 37 H -0.02 0.57 -0.07 -0.55 8.37 8.30 2ga5A18 LEU 37 HA -0.02 0.05 0.39 -0.75 4.35 4.02 2ga5A18 LEU 37 HB2 -0.05 0.15 0.12 -0.04 1.64 1.83 2ga5A18 LEU 37 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.47 2ga5A18 LEU 37 HG -0.08 -0.03 -0.07 -0.04 1.64 1.42 2ga5A18 LEU 37 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 2ga5A18 LEU 37 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 2ga5A18 GLU 38 H -0.01 0.40 -0.45 -0.55 8.60 7.99 2ga5A18 GLU 38 HA 0.00 0.02 0.44 -0.75 4.29 4.00 2ga5A18 GLU 38 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2ga5A18 GLU 38 HB3 -0.00 -0.06 -0.00 -0.04 1.99 1.88 2ga5A18 GLU 38 HG2 -0.01 -0.12 0.03 -0.04 2.34 2.20 2ga5A18 GLU 38 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 2ga5A18 GLU 39 H 0.00 0.42 -0.25 -0.55 8.60 8.22 2ga5A18 GLU 39 HA 0.00 0.07 0.53 -0.75 4.29 4.13 2ga5A18 GLU 39 HB2 -0.00 0.20 0.22 -0.04 2.09 2.47 2ga5A18 GLU 39 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.89 2ga5A18 GLU 39 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.28 2ga5A18 GLU 39 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.30 2ga5A18 LEU 40 H 0.03 0.52 -0.19 -0.55 8.37 8.19 2ga5A18 LEU 40 HA 0.21 0.08 0.47 -0.75 4.35 4.35 2ga5A18 LEU 40 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 2ga5A18 LEU 40 HB3 0.13 0.04 0.00 -0.04 1.64 1.77 2ga5A18 LEU 40 HG 0.05 0.02 0.07 -0.04 1.64 1.75 2ga5A18 LEU 40 HD13 0.01 -0.10 -0.23 -0.04 0.93 0.57 2ga5A18 LEU 40 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 2ga5A18 SER 41 H 0.04 0.47 -0.25 -0.55 8.46 8.18 2ga5A18 SER 41 HA 0.03 0.04 0.51 -0.75 4.49 4.32 2ga5A18 SER 41 HB2 0.01 0.24 0.14 -0.04 3.95 4.30 2ga5A18 SER 41 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2ga5A18 GLU 42 H 0.04 0.16 -0.45 -0.55 8.60 7.80 2ga5A18 GLU 42 HA 0.03 0.12 0.71 -0.75 4.29 4.39 2ga5A18 GLU 42 HB2 0.01 0.04 0.13 -0.04 2.09 2.24 2ga5A18 GLU 42 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2ga5A18 GLU 42 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.21 2ga5A18 GLU 42 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 2ga5A18 ALA 43 H 0.05 0.37 -0.17 -0.55 8.40 8.10 2ga5A18 ALA 43 HA -0.00 0.04 0.62 -0.75 4.34 4.25 2ga5A18 ALA 43 HB3 -0.10 -0.05 0.12 -0.04 1.41 1.34 2ga5A18 HIS 44 H 0.26 0.21 -0.39 -0.55 8.41 7.94 2ga5A18 HIS 44 HA 0.00 0.03 0.29 -0.75 4.63 4.20 2ga5A18 HIS 44 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 2ga5A18 HIS 44 HB3 0.00 0.12 -0.17 -0.04 3.20 3.11 2ga5A18 HIS 44 HD2 0.00 -0.04 0.00 -0.04 6.97 6.89 2ga5A18 HIS 44 HE1 -0.02 -0.12 0.05 -0.04 7.75 7.62 2ga5A18 PRO 45 HA -0.04 0.07 0.48 -0.51 4.44 4.43 2ga5A18 PRO 45 HB2 0.01 -0.25 0.21 -0.04 2.28 2.21 2ga5A18 PRO 45 HB3 0.02 0.07 0.32 -0.04 2.02 2.39 2ga5A18 PRO 45 HG2 0.03 -0.16 0.01 -0.04 2.03 1.87 2ga5A18 PRO 45 HG3 0.03 0.20 0.11 -0.04 2.03 2.33 2ga5A18 PRO 45 HD2 0.06 0.08 -0.10 -0.04 3.68 3.68 2ga5A18 PRO 45 HD3 0.07 0.15 -0.45 -0.04 3.65 3.38 2ga5A18 ASP 46 H 0.02 0.12 -0.03 -0.55 8.40 7.96 2ga5A18 ASP 46 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2ga5A18 ASP 46 HB2 0.04 0.06 -0.48 -0.04 2.71 2.28 2ga5A18 ASP 46 HB3 0.11 -0.06 -0.07 -0.04 2.70 2.64 2ga5A18 CYS 47 H 0.04 -0.01 0.10 -0.55 8.50 8.09 2ga5A18 CYS 47 HA 0.03 0.24 0.98 -0.75 4.58 5.07 2ga5A18 CYS 47 HB2 0.04 -0.01 0.06 -0.04 2.97 3.01 2ga5A18 CYS 47 HB3 0.03 0.03 0.09 -0.04 2.97 3.08 2ga5A18 ILE 48 H 0.04 -0.00 0.11 -0.55 8.25 7.84 2ga5A18 ILE 48 HA 0.02 0.12 0.41 -0.75 4.18 3.98 2ga5A18 ILE 48 HB 0.02 0.27 0.24 -0.04 1.89 2.38 2ga5A18 ILE 48 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 2ga5A18 ILE 48 HG13 0.02 -0.08 0.10 -0.04 1.21 1.22 2ga5A18 ILE 48 HG23 0.02 -0.05 -0.09 -0.04 0.93 0.77 2ga5A18 ILE 48 HD13 0.02 0.06 -0.07 -0.04 0.88 0.85 2ga5A18 PRO 49 HA 0.03 0.03 0.42 -0.51 4.44 4.41 2ga5A18 PRO 49 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 2ga5A18 PRO 49 HB3 0.02 -0.05 0.30 -0.04 2.02 2.24 2ga5A18 PRO 49 HG2 0.02 0.12 0.10 -0.04 2.03 2.22 2ga5A18 PRO 49 HG3 0.01 0.01 0.14 -0.04 2.03 2.14 2ga5A18 PRO 49 HD2 0.02 0.24 0.20 -0.04 3.68 4.10 2ga5A18 PRO 49 HD3 0.03 -0.21 0.23 -0.04 3.65 3.66 2ga5A18 ASP 50 H 0.03 0.36 0.33 -0.55 8.40 8.57 2ga5A18 ASP 50 HA 0.01 0.21 0.94 -0.75 4.63 5.04 2ga5A18 ASP 50 HB2 0.02 0.01 0.00 -0.04 2.71 2.70 2ga5A18 ASP 50 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 2ga5A18 VAL 51 H 0.01 0.25 0.07 -0.55 8.24 8.01 2ga5A18 VAL 51 HA 0.01 0.20 0.97 -0.75 4.13 4.55 2ga5A18 VAL 51 HB -0.01 0.01 -0.04 -0.04 2.12 2.05 2ga5A18 VAL 51 HG13 -0.00 -0.01 -0.31 -0.04 0.97 0.61 2ga5A18 VAL 51 HG23 0.00 0.01 0.11 -0.04 0.95 1.03 2ga5A18 GLU 52 H 0.00 0.86 0.28 -0.55 8.60 9.19 2ga5A18 GLU 52 HA -0.00 0.16 0.96 -0.75 4.29 4.65 2ga5A18 GLU 52 HB2 0.01 0.04 -0.11 -0.04 2.09 1.98 2ga5A18 GLU 52 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 2ga5A18 GLU 52 HG2 0.00 -0.13 -0.44 -0.04 2.34 1.74 2ga5A18 GLU 52 HG3 0.00 0.03 -0.13 -0.04 2.34 2.20 2ga5A18 LEU 53 H -0.01 0.23 0.12 -0.55 8.37 8.17 2ga5A18 LEU 53 HA -0.03 0.19 1.11 -0.75 4.35 4.87 2ga5A18 LEU 53 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 2ga5A18 LEU 53 HB3 -0.04 0.01 0.12 -0.04 1.64 1.69 2ga5A18 LEU 53 HG -0.09 0.01 -0.04 -0.04 1.64 1.47 2ga5A18 LEU 53 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.65 2ga5A18 LEU 53 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.56 2ga5A18 SER 54 H -0.02 0.52 0.14 -0.55 8.46 8.55 2ga5A18 SER 54 HA 0.01 0.17 0.97 -0.75 4.49 4.89 2ga5A18 SER 54 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.80 2ga5A18 SER 54 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 2ga5A18 HIS 55 H 0.04 0.20 0.08 -0.55 8.41 8.18 2ga5A18 HIS 55 HA -0.00 -0.02 0.34 -0.75 4.63 4.20 2ga5A18 HIS 55 HB2 -0.00 -0.01 0.16 -0.04 3.26 3.37 2ga5A18 HIS 55 HB3 0.00 0.04 0.13 -0.04 3.20 3.33 2ga5A18 HIS 55 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2ga5A18 HIS 55 HE1 -0.00 0.02 0.03 -0.04 7.75 7.75 2ga5A18 GLY 56 H -0.00 0.01 0.19 -0.55 8.43 8.08 2ga5A18 GLY 56 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 2ga5A18 GLY 56 HA3 0.02 0.21 0.95 -0.51 4.01 4.68 2ga5A18 VAL 57 H -0.02 0.33 0.25 -0.55 8.24 8.25 2ga5A18 VAL 57 HA -0.02 0.01 0.73 -0.75 4.13 4.10 2ga5A18 VAL 57 HB -0.00 -0.03 -0.02 -0.04 2.12 2.02 2ga5A18 VAL 57 HG13 0.02 -0.05 -0.10 -0.04 0.97 0.79 2ga5A18 VAL 57 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 2ga5A18 MET 58 H -0.00 0.25 0.09 -0.55 8.47 8.26 2ga5A18 MET 58 HA -0.02 0.18 1.11 -0.75 4.52 5.03 2ga5A18 MET 58 HB2 -0.05 0.05 0.07 -0.04 2.15 2.18 2ga5A18 MET 58 HB3 -0.04 -0.12 0.27 -0.04 2.03 2.10 2ga5A18 MET 58 HG2 -0.05 0.02 0.10 -0.04 2.63 2.66 2ga5A18 MET 58 HG3 -0.08 -0.02 0.04 -0.04 2.56 2.46 2ga5A18 MET 58 HE3 -0.07 -0.01 -0.20 -0.04 2.10 1.78 2ga5A18 THR 59 H 0.00 0.31 0.18 -0.55 8.28 8.22 2ga5A18 THR 59 HA 0.04 0.04 0.74 -0.75 4.39 4.45 2ga5A18 THR 59 HB 0.02 0.00 -0.03 -0.04 4.32 4.27 2ga5A18 THR 59 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 2ga5A18 LEU 60 H 0.05 0.55 0.45 -0.55 8.37 8.87 2ga5A18 LEU 60 HA 0.03 0.23 1.03 -0.75 4.35 4.89 2ga5A18 LEU 60 HB2 0.02 -0.00 -0.11 -0.04 1.64 1.50 2ga5A18 LEU 60 HB3 0.10 0.07 0.00 -0.04 1.64 1.78 2ga5A18 LEU 60 HG 0.14 -0.17 -0.32 -0.04 1.64 1.25 2ga5A18 LEU 60 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 2ga5A18 LEU 60 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2ga5A18 GLU 61 H 0.03 0.60 0.35 -0.55 8.60 9.03 2ga5A18 GLU 61 HA 0.04 0.16 1.16 -0.75 4.29 4.89 2ga5A18 GLU 61 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2ga5A18 GLU 61 HB3 0.03 0.06 0.24 -0.04 1.99 2.27 2ga5A18 GLU 61 HG2 0.03 -0.16 0.01 -0.04 2.34 2.18 2ga5A18 GLU 61 HG3 0.03 0.03 -0.26 -0.04 2.34 2.10 2ga5A18 ILE 62 H 0.05 0.58 0.35 -0.55 8.25 8.68 2ga5A18 ILE 62 HA 0.06 0.16 0.88 -0.75 4.18 4.53 2ga5A18 ILE 62 HB 0.12 -0.02 0.17 -0.04 1.89 2.12 2ga5A18 ILE 62 HG12 0.02 0.16 -0.17 -0.04 1.49 1.46 2ga5A18 ILE 62 HG13 0.10 -0.09 -0.45 -0.04 1.21 0.73 2ga5A18 ILE 62 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.86 2ga5A18 ILE 62 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 2ga5A18 PRO 63 HA 0.04 0.10 0.41 -0.51 4.44 4.48 2ga5A18 PRO 63 HB2 0.03 0.06 0.19 -0.04 2.28 2.53 2ga5A18 PRO 63 HB3 0.03 0.07 0.06 -0.04 2.02 2.15 2ga5A18 PRO 63 HG2 0.06 -0.13 0.03 -0.04 2.03 1.94 2ga5A18 PRO 63 HG3 0.04 0.26 -0.16 -0.04 2.03 2.12 2ga5A18 PRO 63 HD2 0.06 0.06 0.02 -0.04 3.68 3.78 2ga5A18 PRO 63 HD3 0.04 0.22 -0.21 -0.04 3.65 3.66 2ga5A18 ALA 64 H 0.12 0.43 0.32 -0.55 8.40 8.73 2ga5A18 ALA 64 HA -0.06 0.07 0.36 -0.75 4.34 3.96 2ga5A18 ALA 64 HB3 0.01 0.00 -0.14 -0.04 1.41 1.25 2ga5A18 PHE 65 H 0.36 0.10 0.20 -0.55 8.34 8.45 2ga5A18 PHE 65 HA -0.02 0.26 0.96 -0.75 4.62 5.07 2ga5A18 PHE 65 HB2 0.02 -0.04 0.00 -0.04 3.15 3.09 2ga5A18 PHE 65 HB3 0.00 -0.02 0.02 -0.04 3.06 3.02 2ga5A18 PHE 65 HD2 0.02 -0.12 -0.15 -0.04 7.28 6.99 2ga5A18 PHE 65 HE2 0.01 0.04 -0.47 -0.04 7.38 6.91 2ga5A18 PHE 65 HZ -0.01 0.05 -0.04 -0.04 7.32 7.28 2ga5A18 GLY 66 H 0.14 0.30 0.42 -0.55 8.43 8.74 2ga5A18 GLY 66 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2ga5A18 GLY 66 HA3 -0.04 0.37 1.02 -0.51 4.01 4.85 2ga5A18 THR 67 H -0.09 0.35 0.25 -0.55 8.28 8.23 2ga5A18 THR 67 HA 0.01 0.04 1.15 -0.75 4.39 4.84 2ga5A18 THR 67 HB -0.02 0.02 0.09 -0.04 4.32 4.37 2ga5A18 THR 67 HG23 0.02 0.00 -0.02 -0.04 1.22 1.19 2ga5A18 TYR 68 H 0.11 0.26 0.12 -0.55 8.29 8.23 2ga5A18 TYR 68 HA 0.00 0.30 0.74 -0.75 4.56 4.84 2ga5A18 TYR 68 HB2 -0.02 -0.04 -0.00 -0.04 3.06 2.96 2ga5A18 TYR 68 HB3 -0.02 -0.01 -0.11 -0.04 2.98 2.80 2ga5A18 TYR 68 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 2ga5A18 TYR 68 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.69 2ga5A18 VAL 69 H 0.20 0.57 0.32 -0.55 8.24 8.78 2ga5A18 VAL 69 HA 0.07 0.34 0.95 -0.75 4.13 4.74 2ga5A18 VAL 69 HB 0.10 -0.15 -0.01 -0.04 2.12 2.01 2ga5A18 VAL 69 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2ga5A18 VAL 69 HG23 0.05 0.07 -0.33 -0.04 0.95 0.70 2ga5A18 ILE 70 H 0.03 0.46 0.18 -0.55 8.25 8.38 2ga5A18 ILE 70 HA 0.05 0.36 1.02 -0.75 4.18 4.85 2ga5A18 ILE 70 HB -0.07 -0.05 0.13 -0.04 1.89 1.86 2ga5A18 ILE 70 HG12 -0.00 0.13 -0.47 -0.04 1.49 1.10 2ga5A18 ILE 70 HG13 -0.02 0.11 -0.26 -0.04 1.21 1.00 2ga5A18 ILE 70 HG23 -0.13 0.03 -0.01 -0.04 0.93 0.79 2ga5A18 ILE 70 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.59 2ga5A18 ASN 71 H 0.11 0.51 0.31 -0.55 8.53 8.90 2ga5A18 ASN 71 HA -0.03 0.18 0.98 -0.75 4.76 5.13 2ga5A18 ASN 71 HB2 -0.06 -0.08 0.04 -0.04 2.88 2.74 2ga5A18 ASN 71 HB3 -0.05 0.26 0.25 -0.04 2.79 3.21 2ga5A18 ASN 71 HD21 0.15 -0.00 -0.04 -0.04 7.03 7.09 2ga5A18 ASN 71 HD22 0.33 0.03 -0.10 -0.04 7.74 7.95 2ga5A18 LYS 72 H -0.08 0.46 0.05 -0.55 8.42 8.30 2ga5A18 LYS 72 HA -0.11 0.18 0.78 -0.75 4.32 4.41 2ga5A18 LYS 72 HB2 -0.25 0.02 0.01 -0.04 1.87 1.61 2ga5A18 LYS 72 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 2ga5A18 LYS 72 HG2 -0.00 0.07 0.01 -0.04 1.46 1.50 2ga5A18 LYS 72 HG3 -0.18 -0.09 -0.02 -0.04 1.46 1.14 2ga5A18 LYS 72 HD2 -0.04 -0.08 -0.11 -0.04 1.69 1.42 2ga5A18 LYS 72 HD3 -0.03 0.02 0.10 -0.04 1.68 1.73 2ga5A18 LYS 72 HE2 0.03 0.07 0.06 -0.04 2.99 3.12 2ga5A18 LYS 72 HE3 -0.09 -0.06 -0.02 -0.04 2.99 2.78 2ga5A18 GLN 73 H -0.16 0.06 0.09 -0.55 8.47 7.91 2ga5A18 GLN 73 HA -0.02 0.19 0.75 -0.75 4.36 4.52 2ga5A18 GLN 73 HB2 -0.05 0.02 0.25 -0.04 2.15 2.33 2ga5A18 GLN 73 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2ga5A18 GLN 73 HG2 -0.07 0.12 0.10 -0.04 2.40 2.50 2ga5A18 GLN 73 HG3 -0.13 -0.18 0.09 -0.04 2.39 2.13 2ga5A18 GLN 73 HE21 -0.07 0.04 0.06 -0.04 6.97 6.97 2ga5A18 GLN 73 HE22 -0.11 -0.03 0.02 -0.04 7.69 7.53 2ga5A18 PRO 74 HA -0.19 0.14 0.42 -0.51 4.44 4.30 2ga5A18 PRO 74 HB2 -0.02 -0.10 -0.02 -0.04 2.28 2.10 2ga5A18 PRO 74 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 2ga5A18 PRO 74 HG2 0.04 -0.05 -0.14 -0.04 2.03 1.84 2ga5A18 PRO 74 HG3 0.03 0.13 0.14 -0.04 2.03 2.29 2ga5A18 PRO 74 HD2 0.01 0.19 -0.16 -0.04 3.68 3.68 2ga5A18 PRO 74 HD3 -0.11 -0.00 0.18 -0.04 3.65 3.67 2ga5A18 PRO 75 HA -0.03 0.15 0.40 -0.51 4.44 4.45 2ga5A18 PRO 75 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 2ga5A18 PRO 75 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2ga5A18 PRO 75 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.96 2ga5A18 PRO 75 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2ga5A18 PRO 75 HD2 -0.05 0.02 0.16 -0.04 3.68 3.77 2ga5A18 PRO 75 HD3 -0.09 0.18 0.17 -0.04 3.65 3.86 2ga5A18 ASN 76 H -0.01 -0.10 -0.88 -0.55 8.53 6.99 2ga5A18 ASN 76 HA -0.03 0.23 0.77 -0.75 4.76 4.98 2ga5A18 ASN 76 HB2 -0.00 0.10 -0.11 -0.04 2.88 2.82 2ga5A18 ASN 76 HB3 0.02 -0.12 0.02 -0.04 2.79 2.68 2ga5A18 ASN 76 HD21 -0.04 0.07 0.02 -0.04 7.03 7.04 2ga5A18 ASN 76 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.57 2ga5A18 LYS 77 H 0.04 0.12 -0.05 -0.55 8.42 7.98 2ga5A18 LYS 77 HA 0.13 0.14 0.51 -0.75 4.32 4.34 2ga5A18 LYS 77 HB2 -0.39 0.18 0.03 -0.04 1.87 1.66 2ga5A18 LYS 77 HB3 -0.09 -0.04 -0.04 -0.04 1.79 1.57 2ga5A18 LYS 77 HG2 0.12 -0.13 0.04 -0.04 1.46 1.45 2ga5A18 LYS 77 HG3 0.38 0.03 -0.11 -0.04 1.46 1.72 2ga5A18 LYS 77 HD2 -0.13 -0.09 -0.03 -0.04 1.69 1.40 2ga5A18 LYS 77 HD3 -1.24 0.05 -0.03 -0.04 1.68 0.42 2ga5A18 LYS 77 HE2 -0.13 -0.01 0.02 -0.04 2.99 2.83 2ga5A18 LYS 77 HE3 -0.18 -0.04 -0.03 -0.04 2.99 2.71 2ga5A18 GLN 78 H 0.19 0.31 0.14 -0.55 8.47 8.56 2ga5A18 GLN 78 HA 0.49 0.21 0.71 -0.75 4.36 5.02 2ga5A18 GLN 78 HB2 0.24 0.07 -0.03 -0.04 2.15 2.38 2ga5A18 GLN 78 HB3 0.16 -0.15 -0.25 -0.04 2.02 1.74 2ga5A18 GLN 78 HG2 0.28 -0.04 -0.06 -0.04 2.40 2.53 2ga5A18 GLN 78 HG3 0.29 -0.04 -0.20 -0.04 2.39 2.40 2ga5A18 GLN 78 HE21 0.20 0.03 -0.12 -0.04 6.97 7.03 2ga5A18 GLN 78 HE22 -0.35 0.01 -0.12 -0.04 7.69 7.19 2ga5A18 ILE 79 H 0.05 0.66 0.38 -0.55 8.25 8.79 2ga5A18 ILE 79 HA -0.18 0.27 1.22 -0.75 4.18 4.74 2ga5A18 ILE 79 HB -0.88 -0.11 0.15 -0.04 1.89 1.01 2ga5A18 ILE 79 HG12 -0.73 0.07 -0.11 -0.04 1.49 0.69 2ga5A18 ILE 79 HG13 -2.94 -0.08 -0.08 -0.04 1.21 -1.93 2ga5A18 ILE 79 HG23 -0.38 0.04 -0.18 -0.04 0.93 0.37 2ga5A18 ILE 79 HD13 -0.64 0.01 -0.05 -0.04 0.88 0.16 2ga5A18 TRP 80 H 0.16 0.59 0.26 -0.55 7.97 8.44 2ga5A18 TRP 80 HA 0.04 0.17 0.50 -0.75 4.62 4.58 2ga5A18 TRP 80 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.24 2ga5A18 TRP 80 HB3 -0.00 -0.00 -0.11 -0.04 3.23 3.07 2ga5A18 TRP 80 HD1 -0.00 -0.09 -0.37 -0.04 7.22 6.71 2ga5A18 TRP 80 HE1 -0.01 0.00 -0.10 -0.04 10.20 10.05 2ga5A18 TRP 80 HE3 -0.00 -0.02 -0.09 -0.04 7.59 7.43 2ga5A18 TRP 80 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 2ga5A18 TRP 80 HZ3 -0.00 0.04 -0.05 -0.04 7.13 7.08 2ga5A18 TRP 80 HH2 -0.00 0.04 -0.04 -0.04 7.19 7.15 2ga5A18 LEU 81 H 0.10 0.26 0.27 -0.55 8.37 8.44 2ga5A18 LEU 81 HA 0.09 0.32 1.13 -0.75 4.35 5.14 2ga5A18 LEU 81 HB2 0.33 0.06 0.08 -0.04 1.64 2.06 2ga5A18 LEU 81 HB3 0.27 -0.01 0.23 -0.04 1.64 2.09 2ga5A18 LEU 81 HG -0.13 -0.13 -0.04 -0.04 1.64 1.31 2ga5A18 LEU 81 HD13 0.12 0.02 -0.18 -0.04 0.93 0.85 2ga5A18 LEU 81 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.78 2ga5A18 ALA 82 H 0.10 0.73 0.18 -0.55 8.40 8.86 2ga5A18 ALA 82 HA -0.02 0.15 0.11 -0.75 4.34 3.82 2ga5A18 ALA 82 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 2ga5A18 SER 83 H -0.02 0.46 0.22 -0.55 8.46 8.58 2ga5A18 SER 83 HA -0.09 0.09 0.37 -0.75 4.49 4.11 2ga5A18 SER 83 HB2 -0.03 -0.04 0.27 -0.04 3.95 4.10 2ga5A18 SER 83 HB3 -0.10 -0.25 0.12 -0.04 3.93 3.66 2ga5A18 PRO 84 HA -0.29 0.15 0.26 -0.51 4.44 4.06 2ga5A18 PRO 84 HB2 -0.14 0.40 -0.06 -0.04 2.28 2.44 2ga5A18 PRO 84 HB3 -0.47 -0.04 -0.26 -0.04 2.02 1.21 2ga5A18 PRO 84 HG2 -0.16 0.06 -0.04 -0.04 2.03 1.86 2ga5A18 PRO 84 HG3 -0.31 0.05 -0.07 -0.04 2.03 1.66 2ga5A18 PRO 84 HD2 -0.25 0.02 0.18 -0.04 3.68 3.58 2ga5A18 PRO 84 HD3 -1.48 0.13 0.09 -0.04 3.65 2.35 2ga5A18 LEU 85 H -0.13 -0.18 -0.90 -0.55 8.37 6.62 2ga5A18 LEU 85 HA -0.06 0.12 0.45 -0.75 4.35 4.11 2ga5A18 LEU 85 HB2 -0.04 0.01 -0.01 -0.04 1.64 1.55 2ga5A18 LEU 85 HB3 -0.05 0.22 -0.02 -0.04 1.64 1.75 2ga5A18 LEU 85 HG -0.07 -0.22 -0.07 -0.04 1.64 1.24 2ga5A18 LEU 85 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 2ga5A18 LEU 85 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.82 2ga5A18 SER 86 H -0.06 0.01 0.03 -0.55 8.46 7.89 2ga5A18 SER 86 HA -0.04 0.08 0.37 -0.75 4.49 4.14 2ga5A18 SER 86 HB2 -0.03 -0.07 0.21 -0.04 3.95 4.01 2ga5A18 SER 86 HB3 -0.04 0.05 0.17 -0.04 3.93 4.06 2ga5A18 GLY 87 H -0.06 -0.01 0.15 -0.55 8.43 7.96 2ga5A18 GLY 87 HA2 -0.07 0.10 0.23 -0.51 4.01 3.77 2ga5A18 GLY 87 HA3 -0.10 0.19 0.61 -0.51 4.01 4.21 2ga5A18 PRO 88 HA -0.15 -0.00 -0.08 -0.51 4.44 3.70 2ga5A18 PRO 88 HB2 -1.28 -0.04 -0.12 -0.04 2.28 0.80 2ga5A18 PRO 88 HB3 -0.18 0.02 -0.03 -0.04 2.02 1.79 2ga5A18 PRO 88 HG2 -0.54 0.03 0.10 -0.04 2.03 1.58 2ga5A18 PRO 88 HG3 -0.26 0.06 0.05 -0.04 2.03 1.83 2ga5A18 PRO 88 HD2 -0.17 0.17 0.23 -0.04 3.68 3.87 2ga5A18 PRO 88 HD3 -0.10 0.16 0.15 -0.04 3.65 3.82 2ga5A18 ASN 89 H -0.14 0.05 0.16 -0.55 8.53 8.05 2ga5A18 ASN 89 HA -0.36 0.19 0.98 -0.75 4.76 4.81 2ga5A18 ASN 89 HB2 0.07 0.15 0.26 -0.04 2.88 3.31 2ga5A18 ASN 89 HB3 -0.40 -0.05 -0.01 -0.04 2.79 2.28 2ga5A18 ASN 89 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 2ga5A18 ASN 89 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.60 2ga5A18 ARG 90 H -0.39 0.21 0.08 -0.55 8.46 7.81 2ga5A18 ARG 90 HA 0.25 0.07 0.37 -0.75 4.34 4.28 2ga5A18 ARG 90 HB2 0.17 0.00 -0.08 -0.04 1.90 1.95 2ga5A18 ARG 90 HB3 0.41 0.02 -0.01 -0.04 1.80 2.18 2ga5A18 ARG 90 HG2 -0.15 0.07 0.07 -0.04 1.67 1.62 2ga5A18 ARG 90 HG3 -0.17 -0.06 0.20 -0.04 1.67 1.60 2ga5A18 ARG 90 HD2 -0.01 -0.07 0.05 -0.04 3.22 3.15 2ga5A18 ARG 90 HD3 0.11 0.02 -0.01 -0.04 3.22 3.30 2ga5A18 PHE 91 H 0.30 0.56 0.32 -0.55 8.34 8.97 2ga5A18 PHE 91 HA 0.12 0.12 0.80 -0.75 4.62 4.90 2ga5A18 PHE 91 HB2 -0.06 0.12 0.22 -0.04 3.15 3.38 2ga5A18 PHE 91 HB3 0.23 -0.10 -0.14 -0.04 3.06 3.01 2ga5A18 PHE 91 HD2 0.03 0.15 -0.08 -0.04 7.28 7.35 2ga5A18 PHE 91 HE2 0.00 0.09 -0.28 -0.04 7.38 7.14 2ga5A18 PHE 91 HZ 0.00 0.08 -0.20 -0.04 7.32 7.16 2ga5A18 ASP 92 H 0.27 0.57 0.23 -0.55 8.40 8.91 2ga5A18 ASP 92 HA 0.38 0.21 0.98 -0.75 4.63 5.45 2ga5A18 ASP 92 HB2 0.13 -0.03 0.21 -0.04 2.71 2.97 2ga5A18 ASP 92 HB3 0.11 0.10 0.02 -0.04 2.70 2.89 2ga5A18 LEU 93 H 0.16 0.24 0.18 -0.55 8.37 8.40 2ga5A18 LEU 93 HA -0.59 -0.00 0.33 -0.75 4.35 3.33 2ga5A18 LEU 93 HB2 -0.58 -0.05 -0.03 -0.04 1.64 0.94 2ga5A18 LEU 93 HB3 -0.30 0.05 0.07 -0.04 1.64 1.42 2ga5A18 LEU 93 HG -0.14 0.02 -0.03 -0.04 1.64 1.45 2ga5A18 LEU 93 HD13 -0.04 -0.01 0.14 -0.04 0.93 0.98 2ga5A18 LEU 93 HD23 -0.13 -0.03 -0.33 -0.04 0.89 0.37 2ga5A18 LEU 94 H -0.24 0.24 0.07 -0.55 8.37 7.89 2ga5A18 LEU 94 HA -0.05 0.15 0.95 -0.75 4.35 4.65 2ga5A18 LEU 94 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 2ga5A18 LEU 94 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.76 2ga5A18 LEU 94 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 2ga5A18 LEU 94 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.68 2ga5A18 LEU 94 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2ga5A18 ASN 95 H -0.06 0.22 0.04 -0.55 8.53 8.18 2ga5A18 ASN 95 HA -0.05 0.02 0.29 -0.75 4.76 4.28 2ga5A18 ASN 95 HB2 -0.02 0.12 0.00 -0.04 2.88 2.94 2ga5A18 ASN 95 HB3 -0.02 0.02 0.14 -0.04 2.79 2.89 2ga5A18 ASN 95 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 2ga5A18 ASN 95 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 2ga5A18 GLY 96 H -0.14 -0.08 -0.55 -0.55 8.43 7.11 2ga5A18 GLY 96 HA2 -0.14 -0.05 0.18 -0.51 4.01 3.49 2ga5A18 GLY 96 HA3 -0.06 0.20 0.67 -0.51 4.01 4.31 2ga5A18 GLU 97 H -0.18 0.04 -0.19 -0.55 8.60 7.72 2ga5A18 GLU 97 HA -0.06 0.09 0.79 -0.75 4.29 4.35 2ga5A18 GLU 97 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 2ga5A18 GLU 97 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.93 2ga5A18 GLU 97 HG2 0.01 0.21 -0.35 -0.04 2.34 2.17 2ga5A18 GLU 97 HG3 -0.02 0.13 -0.35 -0.04 2.34 2.06 2ga5A18 TRP 98 H 0.00 0.15 0.10 -0.55 7.97 7.68 2ga5A18 TRP 98 HA 0.06 0.19 0.46 -0.75 4.62 4.57 2ga5A18 TRP 98 HB2 -0.30 -0.12 0.17 -0.04 3.23 2.94 2ga5A18 TRP 98 HB3 -0.10 0.02 -0.04 -0.04 3.23 3.06 2ga5A18 TRP 98 HD1 -1.06 0.01 0.01 -0.04 7.22 6.13 2ga5A18 TRP 98 HE1 0.03 0.07 -0.25 -0.04 10.20 10.02 2ga5A18 TRP 98 HE3 0.11 0.03 -0.61 -0.04 7.59 7.08 2ga5A18 TRP 98 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 2ga5A18 TRP 98 HZ3 0.14 0.05 -0.17 -0.04 7.13 7.11 2ga5A18 TRP 98 HH2 0.34 0.03 -0.15 -0.04 7.19 7.37 2ga5A18 VAL 99 H 0.37 0.81 0.34 -0.55 8.24 9.22 2ga5A18 VAL 99 HA 0.39 0.20 0.90 -0.75 4.13 4.87 2ga5A18 VAL 99 HB 0.13 0.00 -0.12 -0.04 2.12 2.09 2ga5A18 VAL 99 HG13 0.10 0.01 -0.47 -0.04 0.97 0.56 2ga5A18 VAL 99 HG23 0.10 -0.00 -0.02 -0.04 0.95 0.98 2ga5A18 SER 100 H 0.31 0.84 0.34 -0.55 8.46 9.40 2ga5A18 SER 100 HA -0.16 0.10 1.11 -0.75 4.49 4.79 2ga5A18 SER 100 HB2 -2.00 -0.02 -0.18 -0.04 3.95 1.71 2ga5A18 SER 100 HB3 -1.42 0.02 0.01 -0.04 3.93 2.49 2ga5A18 LEU 101 H -0.12 0.19 0.23 -0.55 8.37 8.13 2ga5A18 LEU 101 HA -0.07 0.07 0.38 -0.75 4.35 3.98 2ga5A18 LEU 101 HB2 -0.11 -0.03 -0.32 -0.04 1.64 1.14 2ga5A18 LEU 101 HB3 -0.04 0.01 0.54 -0.04 1.64 2.11 2ga5A18 LEU 101 HG -0.03 0.05 0.04 -0.04 1.64 1.66 2ga5A18 LEU 101 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 2ga5A18 LEU 101 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2ga5A18 ARG 102 H -0.02 0.06 0.10 -0.55 8.46 8.06 2ga5A18 ARG 102 HA 0.01 0.01 0.29 -0.75 4.34 3.90 2ga5A18 ARG 102 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 2ga5A18 ARG 102 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2ga5A18 ARG 102 HG2 -0.01 -0.13 -0.73 -0.04 1.67 0.75 2ga5A18 ARG 102 HG3 0.00 0.16 -0.00 -0.04 1.67 1.78 2ga5A18 ARG 102 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2ga5A18 ARG 102 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.07 2ga5A18 ASN 103 H 0.03 -0.04 -0.53 -0.55 8.53 7.44 2ga5A18 ASN 103 HA 0.06 -0.06 0.06 -0.75 4.76 4.07 2ga5A18 ASN 103 HB2 0.03 -0.10 -0.22 -0.04 2.88 2.55 2ga5A18 ASN 103 HB3 0.02 0.28 0.21 -0.04 2.79 3.26 2ga5A18 ASN 103 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2ga5A18 ASN 103 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 2ga5A18 GLY 104 H 0.03 0.05 -0.37 -0.55 8.43 7.59 2ga5A18 GLY 104 HA2 0.03 0.17 0.85 -0.51 4.01 4.55 2ga5A18 GLY 104 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 2ga5A18 THR 105 H 0.05 0.53 0.32 -0.55 8.28 8.64 2ga5A18 THR 105 HA 0.10 0.22 0.96 -0.75 4.39 4.93 2ga5A18 THR 105 HB 0.19 0.05 0.04 -0.04 4.32 4.55 2ga5A18 THR 105 HG23 0.07 0.01 -0.00 -0.04 1.22 1.25 2ga5A18 LYS 106 H 0.14 0.17 0.18 -0.55 8.42 8.36 2ga5A18 LYS 106 HA 0.25 0.27 0.94 -0.75 4.32 5.03 2ga5A18 LYS 106 HB2 0.08 0.02 0.11 -0.04 1.87 2.03 2ga5A18 LYS 106 HB3 0.04 -0.19 0.03 -0.04 1.79 1.63 2ga5A18 LYS 106 HG2 0.10 0.05 0.04 -0.04 1.46 1.61 2ga5A18 LYS 106 HG3 0.13 0.03 -0.10 -0.04 1.46 1.48 2ga5A18 LYS 106 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.65 2ga5A18 LYS 106 HD3 0.07 0.03 -0.05 -0.04 1.68 1.69 2ga5A18 LYS 106 HE2 0.05 0.04 -0.07 -0.04 2.99 2.97 2ga5A18 LYS 106 HE3 0.08 0.03 -0.19 -0.04 2.99 2.87 2ga5A18 LEU 107 H -0.33 0.30 0.11 -0.55 8.37 7.90 2ga5A18 LEU 107 HA -0.95 0.20 0.52 -0.75 4.35 3.37 2ga5A18 LEU 107 HB2 -1.75 0.09 0.06 -0.04 1.64 -0.01 2ga5A18 LEU 107 HB3 -0.60 -0.08 0.23 -0.04 1.64 1.14 2ga5A18 LEU 107 HG -0.43 0.01 -0.14 -0.04 1.64 1.04 2ga5A18 LEU 107 HD13 -0.47 0.03 -0.10 -0.04 0.93 0.35 2ga5A18 LEU 107 HD23 -0.40 0.03 -0.00 -0.04 0.89 0.47 2ga5A18 THR 108 H -0.25 0.20 0.12 -0.55 8.28 7.80 2ga5A18 THR 108 HA -0.04 0.09 0.32 -0.75 4.39 4.00 2ga5A18 THR 108 HB 0.28 0.05 0.12 -0.04 4.32 4.73 2ga5A18 THR 108 HG23 0.18 0.01 -0.07 -0.04 1.22 1.30 2ga5A18 ASP 109 H -0.03 -0.10 -1.13 -0.55 8.40 6.59 2ga5A18 ASP 109 HA 0.03 0.13 0.47 -0.75 4.63 4.50 2ga5A18 ASP 109 HB2 0.04 -0.12 -0.05 -0.04 2.71 2.54 2ga5A18 ASP 109 HB3 0.05 0.07 -0.06 -0.04 2.70 2.72 2ga5A18 ILE 110 H -0.01 0.50 0.02 -0.55 8.25 8.22 2ga5A18 ILE 110 HA 0.05 0.06 0.55 -0.75 4.18 4.09 2ga5A18 ILE 110 HB 0.10 0.30 0.32 -0.04 1.89 2.57 2ga5A18 ILE 110 HG12 0.14 -0.00 0.05 -0.04 1.49 1.63 2ga5A18 ILE 110 HG13 0.08 -0.01 0.09 -0.04 1.21 1.32 2ga5A18 ILE 110 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.82 2ga5A18 ILE 110 HD13 0.09 -0.05 0.01 -0.04 0.88 0.89 2ga5A18 LEU 111 H -0.03 0.51 -0.17 -0.55 8.37 8.13 2ga5A18 LEU 111 HA 0.00 0.08 0.44 -0.75 4.35 4.12 2ga5A18 LEU 111 HB2 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2ga5A18 LEU 111 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.51 2ga5A18 LEU 111 HG -0.29 0.01 -0.09 -0.04 1.64 1.23 2ga5A18 LEU 111 HD13 -0.23 0.01 -0.25 -0.04 0.93 0.41 2ga5A18 LEU 111 HD23 -0.88 -0.01 -0.01 -0.04 0.89 -0.06 2ga5A18 THR 112 H -0.02 0.41 -0.23 -0.55 8.28 7.89 2ga5A18 THR 112 HA -0.03 0.08 0.46 -0.75 4.39 4.14 2ga5A18 THR 112 HB 0.01 0.07 0.15 -0.04 4.32 4.51 2ga5A18 THR 112 HG23 0.02 0.01 0.11 -0.04 1.22 1.31 2ga5A18 GLU 113 H 0.02 0.44 -0.16 -0.55 8.60 8.36 2ga5A18 GLU 113 HA 0.03 0.07 0.50 -0.75 4.29 4.13 2ga5A18 GLU 113 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 2ga5A18 GLU 113 HB3 0.04 0.03 0.15 -0.04 1.99 2.17 2ga5A18 GLU 113 HG2 0.04 0.00 -0.11 -0.04 2.34 2.23 2ga5A18 GLU 113 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2ga5A18 GLU 114 H 0.05 0.41 -0.31 -0.55 8.60 8.21 2ga5A18 GLU 114 HA 0.08 0.05 0.47 -0.75 4.29 4.13 2ga5A18 GLU 114 HB2 0.11 0.07 0.19 -0.04 2.09 2.42 2ga5A18 GLU 114 HB3 0.18 -0.01 0.23 -0.04 1.99 2.34 2ga5A18 GLU 114 HG2 0.21 0.01 -0.23 -0.04 2.34 2.29 2ga5A18 GLU 114 HG3 0.10 -0.01 0.02 -0.04 2.34 2.41 2ga5A18 VAL 115 H 0.06 0.54 -0.08 -0.55 8.24 8.21 2ga5A18 VAL 115 HA 0.10 0.05 0.41 -0.75 4.13 3.93 2ga5A18 VAL 115 HB -0.07 0.07 0.04 -0.04 2.12 2.12 2ga5A18 VAL 115 HG13 -0.16 -0.01 0.00 -0.04 0.97 0.77 2ga5A18 VAL 115 HG23 -0.13 -0.05 0.06 -0.04 0.95 0.79 2ga5A18 GLU 116 H 0.03 0.26 -0.58 -0.55 8.60 7.76 2ga5A18 GLU 116 HA 0.02 0.08 0.50 -0.75 4.29 4.13 2ga5A18 GLU 116 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 2ga5A18 GLU 116 HB3 0.03 0.01 0.23 -0.04 1.99 2.22 2ga5A18 GLU 116 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.28 2ga5A18 GLU 116 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.04 2ga5A18 LYS 117 H 0.05 0.60 -0.06 -0.55 8.42 8.46 2ga5A18 LYS 117 HA 0.05 -0.05 0.59 -0.75 4.32 4.15 2ga5A18 LYS 117 HB2 0.05 0.11 0.12 -0.04 1.87 2.11 2ga5A18 LYS 117 HB3 0.04 -0.03 0.13 -0.04 1.79 1.89 2ga5A18 LYS 117 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 2ga5A18 LYS 117 HG3 0.04 0.02 0.14 -0.04 1.46 1.62 2ga5A18 LYS 117 HD2 0.03 -0.08 0.02 -0.04 1.69 1.63 2ga5A18 LYS 117 HD3 0.04 0.10 -0.02 -0.04 1.68 1.76 2ga5A18 LYS 117 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2ga5A18 LYS 117 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2ga5A18 ALA 118 H 0.11 0.23 -0.52 -0.55 8.40 7.67 2ga5A18 ALA 118 HA 0.13 0.12 0.57 -0.75 4.34 4.40 2ga5A18 ALA 118 HB3 0.30 0.05 0.07 -0.04 1.41 1.79 2ga5A18 ILE 119 H 0.15 0.31 -0.18 -0.55 8.25 7.98 2ga5A18 ILE 119 HA 0.42 0.17 0.77 -0.75 4.18 4.78 2ga5A18 ILE 119 HB 0.03 0.07 0.13 -0.04 1.89 2.08 2ga5A18 ILE 119 HG12 -0.36 -0.01 -0.03 -0.04 1.49 1.06 2ga5A18 ILE 119 HG13 -0.12 -0.10 -0.10 -0.04 1.21 0.85 2ga5A18 ILE 119 HG23 0.05 -0.00 0.03 -0.04 0.93 0.97 2ga5A18 ILE 119 HD13 -0.29 0.00 -0.01 -0.04 0.88 0.54 2ga5A18 SER 120 H 0.08 0.30 -0.04 -0.55 8.46 8.26 2ga5A18 SER 120 HA 0.05 0.17 0.80 -0.75 4.49 4.76 2ga5A18 SER 120 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2ga5A18 SER 120 HB3 0.04 -0.06 0.17 -0.04 3.93 4.03 2ga5A18 LYS 121 H 0.05 0.11 0.11 -0.55 8.42 8.15 2ga5A18 LYS 121 HA 0.03 0.03 0.40 -0.75 4.32 4.02 2ga5A18 LYS 121 HB2 0.04 -0.19 0.32 -0.04 1.87 1.99 2ga5A18 LYS 121 HB3 0.03 0.15 0.06 -0.04 1.79 2.00 2ga5A18 LYS 121 HG2 0.02 -0.00 0.07 -0.04 1.46 1.51 2ga5A18 LYS 121 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 2ga5A18 LYS 121 HD2 0.03 -0.05 0.07 -0.04 1.69 1.70 2ga5A18 LYS 121 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2ga5A18 LYS 121 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 2ga5A18 LYS 121 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2ga5A18 SER 122 H 0.06 -0.02 -1.02 -0.55 8.46 6.93 2ga5A18 SER 122 HA -0.00 0.02 0.27 -0.75 4.49 4.02 2ga5A18 SER 122 HB2 0.07 0.05 -0.25 -0.04 3.95 3.78 2ga5A18 SER 122 HB3 0.01 -0.03 -0.18 -0.04 3.93 3.68 2ga5A18 GLN 123 H 0.02 0.33 -0.60 -0.55 8.47 7.67 2ga5A18 GLN 123 HA 0.01 0.02 0.12 -0.75 4.36 3.75 2ga5A18 GLN 123 HB2 0.01 0.03 -0.12 -0.04 2.15 2.03 2ga5A18 GLN 123 HB3 0.00 0.13 -0.14 -0.04 2.02 1.97 2ga5A18 GLN 123 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 2ga5A18 GLN 123 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 2ga5A18 GLN 123 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 2ga5A18 GLN 123 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60