============================================================================= 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 3.657 -20.199 -7.361 -99.200 -91.000 HIS 23 0.900 6.519 -15.601 -3.217 -99.200 -91.000 TYR 29 0.840 1.472 -13.599 -15.161 -99.200 -91.000 HIS 32 0.900 3.467 -5.526 -13.800 -99.200 -91.000 HIS 44 0.900 -9.054 4.438 -18.146 -99.200 -91.000 HIS 55 0.900 1.056 -10.555 0.821 -99.200 -91.000 PHE 65 1.000 -19.006 -3.513 -16.272 -99.200 -91.000 TYR 68 0.840 -14.397 -9.952 -14.940 -99.200 -91.000 TRP 80 1.040 -9.413 -21.394 -8.686 -99.200 -91.000 TRP6 80 1.020 -11.521 -21.812 -7.713 -99.200 -91.000 PHE 91 1.000 -7.156 -18.732 -17.294 -99.200 -91.000 TRP 98 1.040 0.174 -17.732 -14.536 -99.200 -91.000 TRP6 98 1.020 0.483 -19.191 -12.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga5A20 MET 1 HA 0.00 -0.11 0.22 -0.75 4.52 3.88 2ga5A20 MET 1 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.04 2ga5A20 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.02 2ga5A20 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 2ga5A20 MET 1 HG3 0.00 0.01 0.12 -0.04 2.56 2.65 2ga5A20 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2ga5A20 GLU 2 H 0.00 0.16 0.08 -0.55 8.60 8.29 2ga5A20 GLU 2 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2ga5A20 GLU 2 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.94 2ga5A20 GLU 2 HB3 0.00 0.22 0.26 -0.04 1.99 2.43 2ga5A20 GLU 2 HG2 -0.00 -0.07 -0.57 -0.04 2.34 1.65 2ga5A20 GLU 2 HG3 -0.01 -0.07 -0.14 -0.04 2.34 2.08 2ga5A20 SER 3 H -0.00 0.27 0.15 -0.55 8.46 8.33 2ga5A20 SER 3 HA -0.01 0.05 0.36 -0.75 4.49 4.13 2ga5A20 SER 3 HB2 -0.00 -0.05 -0.33 -0.04 3.95 3.53 2ga5A20 SER 3 HB3 -0.00 -0.08 -0.02 -0.04 3.93 3.78 2ga5A20 SER 4 H -0.02 0.14 -0.03 -0.55 8.46 8.01 2ga5A20 SER 4 HA -0.01 0.04 0.45 -0.75 4.49 4.21 2ga5A20 SER 4 HB2 -0.04 0.04 0.08 -0.04 3.95 4.00 2ga5A20 SER 4 HB3 -0.04 0.19 0.09 -0.04 3.93 4.13 2ga5A20 THR 5 H -0.01 0.08 0.09 -0.55 8.28 7.89 2ga5A20 THR 5 HA -0.01 0.01 0.39 -0.75 4.39 4.03 2ga5A20 THR 5 HB -0.00 -0.03 0.13 -0.04 4.32 4.37 2ga5A20 THR 5 HG23 -0.00 0.03 -0.25 -0.04 1.22 0.96 2ga5A20 ASP 6 H -0.01 0.11 0.23 -0.55 8.40 8.18 2ga5A20 ASP 6 HA -0.01 0.21 0.93 -0.75 4.63 5.01 2ga5A20 ASP 6 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 2ga5A20 ASP 6 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 2ga5A20 GLY 7 H -0.01 0.27 0.11 -0.55 8.43 8.26 2ga5A20 GLY 7 HA2 -0.00 0.07 0.26 -0.51 4.01 3.83 2ga5A20 GLY 7 HA3 -0.00 0.00 0.48 -0.51 4.01 3.98 2ga5A20 GLN 8 H -0.00 0.11 0.07 -0.55 8.47 8.10 2ga5A20 GLN 8 HA -0.00 -0.08 0.38 -0.75 4.36 3.91 2ga5A20 GLN 8 HB2 -0.00 -0.02 -0.17 -0.04 2.15 1.92 2ga5A20 GLN 8 HB3 -0.01 0.20 0.18 -0.04 2.02 2.36 2ga5A20 GLN 8 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.31 2ga5A20 GLN 8 HG3 -0.00 -0.03 -0.19 -0.04 2.39 2.13 2ga5A20 GLN 8 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 2ga5A20 GLN 8 HE22 0.00 0.02 -0.00 -0.04 7.69 7.68 2ga5A20 VAL 9 H -0.00 0.01 0.10 -0.55 8.24 7.81 2ga5A20 VAL 9 HA -0.00 0.30 0.87 -0.75 4.13 4.54 2ga5A20 VAL 9 HB -0.00 -0.03 0.01 -0.04 2.12 2.06 2ga5A20 VAL 9 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 2ga5A20 VAL 9 HG23 -0.00 0.03 -0.21 -0.04 0.95 0.72 2ga5A20 VAL 10 H -0.00 -0.09 0.03 -0.55 8.24 7.63 2ga5A20 VAL 10 HA -0.00 0.31 0.88 -0.75 4.13 4.56 2ga5A20 VAL 10 HB -0.00 -0.06 0.21 -0.04 2.12 2.24 2ga5A20 VAL 10 HG13 -0.00 0.05 -0.01 -0.04 0.97 0.96 2ga5A20 VAL 10 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 2ga5A20 PRO 11 HA -0.00 -0.00 0.40 -0.51 4.44 4.32 2ga5A20 PRO 11 HB2 -0.01 -0.03 0.22 -0.04 2.28 2.42 2ga5A20 PRO 11 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 2ga5A20 PRO 11 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2ga5A20 PRO 11 HG3 -0.01 0.10 0.03 -0.04 2.03 2.12 2ga5A20 PRO 11 HD2 -0.01 0.21 0.14 -0.04 3.68 3.98 2ga5A20 PRO 11 HD3 -0.01 0.16 -0.56 -0.04 3.65 3.21 2ga5A20 GLN 12 H -0.00 0.72 0.27 -0.55 8.47 8.91 2ga5A20 GLN 12 HA -0.00 0.20 0.64 -0.75 4.36 4.44 2ga5A20 GLN 12 HB2 0.00 0.08 0.09 -0.04 2.15 2.28 2ga5A20 GLN 12 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2ga5A20 GLN 12 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.27 2ga5A20 GLN 12 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.34 2ga5A20 GLN 12 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2ga5A20 GLN 12 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2ga5A20 GLU 13 H 0.00 0.05 -0.05 -0.55 8.60 8.06 2ga5A20 GLU 13 HA 0.00 0.25 0.65 -0.75 4.29 4.44 2ga5A20 GLU 13 HB2 0.01 -0.01 0.04 -0.04 2.09 2.08 2ga5A20 GLU 13 HB3 0.01 0.02 0.03 -0.04 1.99 2.02 2ga5A20 GLU 13 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 2ga5A20 GLU 13 HG3 0.00 -0.06 0.04 -0.04 2.34 2.29 2ga5A20 VAL 14 H -0.00 0.07 -0.21 -0.55 8.24 7.55 2ga5A20 VAL 14 HA 0.00 0.05 0.39 -0.75 4.13 3.82 2ga5A20 VAL 14 HB -0.01 0.04 0.09 -0.04 2.12 2.20 2ga5A20 VAL 14 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 2ga5A20 VAL 14 HG23 -0.02 0.00 0.05 -0.04 0.95 0.93 2ga5A20 LEU 15 H -0.00 0.13 -0.55 -0.55 8.37 7.41 2ga5A20 LEU 15 HA -0.00 0.09 0.36 -0.75 4.35 4.05 2ga5A20 LEU 15 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 2ga5A20 LEU 15 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 2ga5A20 LEU 15 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 2ga5A20 LEU 15 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.73 2ga5A20 LEU 15 HD23 -0.00 -0.06 0.06 -0.04 0.89 0.86 2ga5A20 ASN 16 H 0.00 0.36 -0.76 -0.55 8.53 7.58 2ga5A20 ASN 16 HA 0.00 0.19 0.83 -0.75 4.76 5.03 2ga5A20 ASN 16 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 2ga5A20 ASN 16 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 2ga5A20 ASN 16 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2ga5A20 ASN 16 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2ga5A20 LEU 17 H 0.01 0.29 -0.21 -0.55 8.37 7.91 2ga5A20 LEU 17 HA 0.01 0.02 0.36 -0.75 4.35 3.99 2ga5A20 LEU 17 HB2 0.00 0.04 -0.05 -0.04 1.64 1.60 2ga5A20 LEU 17 HB3 -0.00 0.21 -0.14 -0.04 1.64 1.67 2ga5A20 LEU 17 HG -0.02 -0.06 0.11 -0.04 1.64 1.63 2ga5A20 LEU 17 HD13 0.01 -0.04 -0.31 -0.04 0.93 0.55 2ga5A20 LEU 17 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2ga5A20 PRO 18 HA 0.03 0.14 0.39 -0.51 4.44 4.49 2ga5A20 PRO 18 HB2 0.05 -0.21 0.17 -0.04 2.28 2.25 2ga5A20 PRO 18 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 2ga5A20 PRO 18 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 2ga5A20 PRO 18 HG3 0.02 -0.01 -0.08 -0.04 2.03 1.92 2ga5A20 PRO 18 HD2 0.03 0.13 0.12 -0.04 3.68 3.91 2ga5A20 PRO 18 HD3 0.02 0.30 -0.11 -0.04 3.65 3.82 2ga5A20 LEU 19 H 0.02 0.58 0.35 -0.55 8.37 8.77 2ga5A20 LEU 19 HA 0.03 0.07 0.31 -0.75 4.35 4.01 2ga5A20 LEU 19 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 2ga5A20 LEU 19 HB3 -0.01 0.01 0.03 -0.04 1.64 1.64 2ga5A20 LEU 19 HG -0.02 0.16 0.15 -0.04 1.64 1.88 2ga5A20 LEU 19 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 2ga5A20 LEU 19 HD23 -0.09 -0.00 0.05 -0.04 0.89 0.80 2ga5A20 GLU 20 H 0.06 0.12 -0.25 -0.55 8.60 7.98 2ga5A20 GLU 20 HA 0.11 0.09 0.39 -0.75 4.29 4.13 2ga5A20 GLU 20 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 2ga5A20 GLU 20 HB3 0.07 0.05 -0.05 -0.04 1.99 2.02 2ga5A20 GLU 20 HG2 0.03 -0.02 0.03 -0.04 2.34 2.35 2ga5A20 GLU 20 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2ga5A20 LYS 21 H 0.09 0.13 -0.18 -0.55 8.42 7.90 2ga5A20 LYS 21 HA 0.08 0.04 0.39 -0.75 4.32 4.08 2ga5A20 LYS 21 HB2 0.05 -0.05 0.10 -0.04 1.87 1.94 2ga5A20 LYS 21 HB3 0.08 0.15 0.10 -0.04 1.79 2.08 2ga5A20 LYS 21 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.37 2ga5A20 LYS 21 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 2ga5A20 LYS 21 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 2ga5A20 LYS 21 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2ga5A20 LYS 21 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2ga5A20 LYS 21 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2ga5A20 TYR 22 H 0.24 0.51 -0.32 -0.55 8.29 8.17 2ga5A20 TYR 22 HA 0.13 -0.00 0.44 -0.75 4.56 4.37 2ga5A20 TYR 22 HB2 0.09 -0.03 0.01 -0.04 3.06 3.09 2ga5A20 TYR 22 HB3 0.10 0.20 0.16 -0.04 2.98 3.40 2ga5A20 TYR 22 HD2 0.20 0.03 -0.19 -0.04 7.15 7.15 2ga5A20 TYR 22 HE2 0.25 0.00 -0.05 -0.04 6.85 7.02 2ga5A20 HIS 23 H 0.42 0.57 -0.02 -0.55 8.41 8.84 2ga5A20 HIS 23 HA 0.17 0.03 0.43 -0.75 4.63 4.50 2ga5A20 HIS 23 HB2 0.19 0.06 0.14 -0.04 3.26 3.61 2ga5A20 HIS 23 HB3 0.10 0.07 0.08 -0.04 3.20 3.41 2ga5A20 HIS 23 HD2 0.04 0.01 -0.05 -0.04 6.97 6.93 2ga5A20 HIS 23 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2ga5A20 GLU 24 H 0.15 0.43 -0.31 -0.55 8.60 8.32 2ga5A20 GLU 24 HA 0.02 0.06 0.48 -0.75 4.29 4.10 2ga5A20 GLU 24 HB2 0.08 0.08 0.18 -0.04 2.09 2.39 2ga5A20 GLU 24 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 2ga5A20 GLU 24 HG2 0.10 0.00 -0.00 -0.04 2.34 2.39 2ga5A20 GLU 24 HG3 0.07 -0.05 -0.04 -0.04 2.34 2.28 2ga5A20 GLU 25 H 0.07 0.55 -0.01 -0.55 8.60 8.67 2ga5A20 GLU 25 HA 0.12 0.08 0.51 -0.75 4.29 4.24 2ga5A20 GLU 25 HB2 0.11 0.07 0.23 -0.04 2.09 2.46 2ga5A20 GLU 25 HB3 0.34 0.00 0.02 -0.04 1.99 2.31 2ga5A20 GLU 25 HG2 0.08 -0.02 0.03 -0.04 2.34 2.40 2ga5A20 GLU 25 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 2ga5A20 ALA 26 H -0.03 0.73 0.09 -0.55 8.40 8.64 2ga5A20 ALA 26 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 2ga5A20 ALA 26 HB3 -0.43 0.01 0.10 -0.04 1.41 1.05 2ga5A20 ASP 27 H -0.12 0.38 -0.44 -0.55 8.40 7.66 2ga5A20 ASP 27 HA -0.16 -0.02 0.47 -0.75 4.63 4.17 2ga5A20 ASP 27 HB2 -0.45 0.02 0.20 -0.04 2.71 2.44 2ga5A20 ASP 27 HB3 -0.15 0.10 0.24 -0.04 2.70 2.86 2ga5A20 ASP 28 H -0.00 0.51 -0.16 -0.55 8.40 8.20 2ga5A20 ASP 28 HA -0.02 0.02 0.48 -0.75 4.63 4.36 2ga5A20 ASP 28 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 2ga5A20 ASP 28 HB3 0.03 0.05 0.14 -0.04 2.70 2.87 2ga5A20 TYR 29 H 0.15 0.59 -0.24 -0.55 8.29 8.24 2ga5A20 TYR 29 HA 0.05 0.04 0.45 -0.75 4.56 4.35 2ga5A20 TYR 29 HB2 0.01 0.21 0.18 -0.04 3.06 3.42 2ga5A20 TYR 29 HB3 -0.15 -0.04 -0.03 -0.04 2.98 2.71 2ga5A20 TYR 29 HD2 0.14 0.00 -0.05 -0.04 7.15 7.20 2ga5A20 TYR 29 HE2 0.13 0.07 0.07 -0.04 6.85 7.09 2ga5A20 LEU 30 H 0.03 0.61 -0.05 -0.55 8.37 8.42 2ga5A20 LEU 30 HA -0.01 0.03 0.42 -0.75 4.35 4.03 2ga5A20 LEU 30 HB2 -0.06 0.09 0.15 -0.04 1.64 1.77 2ga5A20 LEU 30 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 2ga5A20 LEU 30 HG -0.13 -0.03 0.05 -0.04 1.64 1.49 2ga5A20 LEU 30 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.71 2ga5A20 LEU 30 HD23 -0.10 -0.03 -0.14 -0.04 0.89 0.58 2ga5A20 ASP 31 H -0.02 0.56 -0.14 -0.55 8.40 8.25 2ga5A20 ASP 31 HA -0.04 -0.00 0.38 -0.75 4.63 4.22 2ga5A20 ASP 31 HB2 -0.08 0.26 0.24 -0.04 2.71 3.09 2ga5A20 ASP 31 HB3 -0.16 -0.01 -0.03 -0.04 2.70 2.46 2ga5A20 HIS 32 H 0.03 0.49 -0.34 -0.55 8.41 8.05 2ga5A20 HIS 32 HA -0.03 0.03 0.46 -0.75 4.63 4.33 2ga5A20 HIS 32 HB2 -0.08 0.28 0.23 -0.04 3.26 3.65 2ga5A20 HIS 32 HB3 -0.06 -0.07 0.01 -0.04 3.20 3.04 2ga5A20 HIS 32 HD2 -0.10 0.07 0.05 -0.04 6.97 6.95 2ga5A20 HIS 32 HE1 -0.04 0.02 0.01 -0.04 7.75 7.70 2ga5A20 LEU 33 H 0.06 0.34 -0.43 -0.55 8.37 7.80 2ga5A20 LEU 33 HA 0.03 0.02 0.48 -0.75 4.35 4.13 2ga5A20 LEU 33 HB2 0.03 0.18 0.26 -0.04 1.64 2.07 2ga5A20 LEU 33 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 2ga5A20 LEU 33 HG 0.01 -0.05 0.03 -0.04 1.64 1.60 2ga5A20 LEU 33 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2ga5A20 LEU 33 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2ga5A20 LEU 34 H 0.01 0.61 0.04 -0.55 8.37 8.49 2ga5A20 LEU 34 HA 0.01 0.04 0.41 -0.75 4.35 4.06 2ga5A20 LEU 34 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.56 2ga5A20 LEU 34 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2ga5A20 LEU 34 HG -0.01 0.16 0.20 -0.04 1.64 1.95 2ga5A20 LEU 34 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2ga5A20 LEU 34 HD23 0.00 -0.07 -0.14 -0.04 0.89 0.64 2ga5A20 ASP 35 H 0.00 0.35 -0.44 -0.55 8.40 7.76 2ga5A20 ASP 35 HA -0.01 0.04 0.45 -0.75 4.63 4.36 2ga5A20 ASP 35 HB2 -0.07 0.23 0.15 -0.04 2.71 2.97 2ga5A20 ASP 35 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 2ga5A20 SER 36 H 0.04 0.50 -0.17 -0.55 8.46 8.27 2ga5A20 SER 36 HA 0.03 0.07 0.48 -0.75 4.49 4.32 2ga5A20 SER 36 HB2 0.05 0.22 0.21 -0.04 3.95 4.38 2ga5A20 SER 36 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2ga5A20 LEU 37 H 0.02 0.57 -0.02 -0.55 8.37 8.39 2ga5A20 LEU 37 HA 0.03 0.04 0.37 -0.75 4.35 4.03 2ga5A20 LEU 37 HB2 0.02 0.15 0.15 -0.04 1.64 1.92 2ga5A20 LEU 37 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.53 2ga5A20 LEU 37 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 2ga5A20 LEU 37 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2ga5A20 LEU 37 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2ga5A20 GLU 38 H 0.02 0.48 -0.29 -0.55 8.60 8.27 2ga5A20 GLU 38 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 2ga5A20 GLU 38 HB2 0.01 0.15 0.19 -0.04 2.09 2.40 2ga5A20 GLU 38 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2ga5A20 GLU 38 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2ga5A20 GLU 38 HG3 0.01 -0.10 0.11 -0.04 2.34 2.32 2ga5A20 GLU 39 H 0.02 0.41 -0.36 -0.55 8.60 8.12 2ga5A20 GLU 39 HA 0.01 0.03 0.48 -0.75 4.29 4.06 2ga5A20 GLU 39 HB2 0.01 0.26 0.21 -0.04 2.09 2.53 2ga5A20 GLU 39 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 2ga5A20 GLU 39 HG2 -0.03 -0.01 0.00 -0.04 2.34 2.27 2ga5A20 GLU 39 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 2ga5A20 LEU 40 H 0.06 0.49 -0.26 -0.55 8.37 8.11 2ga5A20 LEU 40 HA 0.22 0.07 0.47 -0.75 4.35 4.35 2ga5A20 LEU 40 HB2 0.09 0.06 0.13 -0.04 1.64 1.87 2ga5A20 LEU 40 HB3 0.18 -0.00 -0.01 -0.04 1.64 1.77 2ga5A20 LEU 40 HG 0.08 0.10 0.03 -0.04 1.64 1.81 2ga5A20 LEU 40 HD13 0.05 -0.08 -0.30 -0.04 0.93 0.55 2ga5A20 LEU 40 HD23 0.18 -0.02 -0.03 -0.04 0.89 0.98 2ga5A20 SER 41 H 0.07 0.52 -0.16 -0.55 8.46 8.34 2ga5A20 SER 41 HA 0.05 0.00 0.53 -0.75 4.49 4.32 2ga5A20 SER 41 HB2 0.02 0.03 -0.05 -0.04 3.95 3.92 2ga5A20 SER 41 HB3 0.03 -0.11 0.03 -0.04 3.93 3.84 2ga5A20 GLU 42 H 0.05 0.23 -0.32 -0.55 8.60 8.02 2ga5A20 GLU 42 HA 0.03 0.12 0.72 -0.75 4.29 4.41 2ga5A20 GLU 42 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2ga5A20 GLU 42 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 2ga5A20 GLU 42 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 2ga5A20 GLU 42 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 2ga5A20 ALA 43 H 0.06 0.38 -0.14 -0.55 8.40 8.15 2ga5A20 ALA 43 HA 0.00 0.04 0.63 -0.75 4.34 4.25 2ga5A20 ALA 43 HB3 -0.10 -0.05 0.13 -0.04 1.41 1.36 2ga5A20 HIS 44 H 0.27 0.19 -0.37 -0.55 8.41 7.96 2ga5A20 HIS 44 HA 0.01 0.04 0.34 -0.75 4.63 4.27 2ga5A20 HIS 44 HB2 0.01 -0.03 0.14 -0.04 3.26 3.34 2ga5A20 HIS 44 HB3 0.01 0.11 -0.14 -0.04 3.20 3.14 2ga5A20 HIS 44 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 2ga5A20 HIS 44 HE1 0.01 -0.11 0.04 -0.04 7.75 7.65 2ga5A20 PRO 45 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2ga5A20 PRO 45 HB2 0.01 -0.37 0.17 -0.04 2.28 2.04 2ga5A20 PRO 45 HB3 0.02 0.06 0.32 -0.04 2.02 2.38 2ga5A20 PRO 45 HG2 0.02 -0.04 -0.15 -0.04 2.03 1.82 2ga5A20 PRO 45 HG3 0.03 0.17 0.07 -0.04 2.03 2.26 2ga5A20 PRO 45 HD2 0.06 0.07 -0.09 -0.04 3.68 3.68 2ga5A20 PRO 45 HD3 0.07 0.13 -0.46 -0.04 3.65 3.36 2ga5A20 ASP 46 H -0.00 -0.06 0.18 -0.55 8.40 7.98 2ga5A20 ASP 46 HA 0.01 0.29 0.90 -0.75 4.63 5.07 2ga5A20 ASP 46 HB2 0.08 -0.04 0.05 -0.04 2.71 2.76 2ga5A20 ASP 46 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.65 2ga5A20 CYS 47 H -0.01 -0.16 0.15 -0.55 8.50 7.94 2ga5A20 CYS 47 HA 0.00 0.17 0.58 -0.75 4.58 4.58 2ga5A20 CYS 47 HB2 -0.03 0.02 -0.02 -0.04 2.97 2.91 2ga5A20 CYS 47 HB3 -0.00 0.04 0.11 -0.04 2.97 3.07 2ga5A20 ILE 48 H -0.04 -0.02 0.13 -0.55 8.25 7.77 2ga5A20 ILE 48 HA -0.01 0.14 0.42 -0.75 4.18 3.97 2ga5A20 ILE 48 HB -0.01 0.26 0.22 -0.04 1.89 2.32 2ga5A20 ILE 48 HG12 -0.02 -0.08 0.13 -0.04 1.49 1.48 2ga5A20 ILE 48 HG13 -0.01 0.09 0.07 -0.04 1.21 1.32 2ga5A20 ILE 48 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2ga5A20 ILE 48 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 2ga5A20 PRO 49 HA -0.06 0.09 0.53 -0.51 4.44 4.49 2ga5A20 PRO 49 HB2 -0.01 0.07 0.03 -0.04 2.28 2.33 2ga5A20 PRO 49 HB3 -0.05 -0.03 0.21 -0.04 2.02 2.11 2ga5A20 PRO 49 HG2 0.00 0.12 0.10 -0.04 2.03 2.22 2ga5A20 PRO 49 HG3 -0.00 -0.04 0.17 -0.04 2.03 2.12 2ga5A20 PRO 49 HD2 -0.01 0.30 0.21 -0.04 3.68 4.15 2ga5A20 PRO 49 HD3 -0.03 -0.34 0.32 -0.04 3.65 3.55 2ga5A20 ASP 50 H -0.02 0.77 0.26 -0.55 8.40 8.86 2ga5A20 ASP 50 HA -0.00 0.17 0.86 -0.75 4.63 4.91 2ga5A20 ASP 50 HB2 -0.01 -0.00 -0.01 -0.04 2.71 2.65 2ga5A20 ASP 50 HB3 -0.00 -0.11 -0.01 -0.04 2.70 2.54 2ga5A20 VAL 51 H 0.01 0.23 0.07 -0.55 8.24 8.00 2ga5A20 VAL 51 HA 0.02 0.18 1.03 -0.75 4.13 4.61 2ga5A20 VAL 51 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 2ga5A20 VAL 51 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2ga5A20 VAL 51 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 2ga5A20 GLU 52 H 0.02 0.58 0.15 -0.55 8.60 8.81 2ga5A20 GLU 52 HA 0.01 0.16 0.92 -0.75 4.29 4.63 2ga5A20 GLU 52 HB2 0.02 -0.11 0.01 -0.04 2.09 1.96 2ga5A20 GLU 52 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2ga5A20 GLU 52 HG2 0.01 0.05 -0.27 -0.04 2.34 2.09 2ga5A20 GLU 52 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 2ga5A20 LEU 53 H 0.01 0.23 0.14 -0.55 8.37 8.20 2ga5A20 LEU 53 HA 0.02 0.20 1.12 -0.75 4.35 4.94 2ga5A20 LEU 53 HB2 0.02 0.03 0.01 -0.04 1.64 1.65 2ga5A20 LEU 53 HB3 0.02 0.02 0.15 -0.04 1.64 1.78 2ga5A20 LEU 53 HG 0.03 0.00 -0.04 -0.04 1.64 1.59 2ga5A20 LEU 53 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 2ga5A20 LEU 53 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.68 2ga5A20 SER 54 H 0.03 0.52 0.14 -0.55 8.46 8.60 2ga5A20 SER 54 HA 0.04 0.17 0.97 -0.75 4.49 4.92 2ga5A20 SER 54 HB2 0.03 0.03 -0.08 -0.04 3.95 3.89 2ga5A20 SER 54 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 2ga5A20 HIS 55 H 0.14 0.20 0.09 -0.55 8.41 8.30 2ga5A20 HIS 55 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 2ga5A20 HIS 55 HB2 0.01 -0.00 0.17 -0.04 3.26 3.39 2ga5A20 HIS 55 HB3 0.02 0.04 0.14 -0.04 3.20 3.35 2ga5A20 HIS 55 HD2 0.00 -0.01 0.05 -0.04 6.97 6.96 2ga5A20 HIS 55 HE1 0.04 0.00 0.02 -0.04 7.75 7.77 2ga5A20 GLY 56 H -0.00 0.01 0.20 -0.55 8.43 8.09 2ga5A20 GLY 56 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.75 2ga5A20 GLY 56 HA3 0.00 0.22 0.98 -0.51 4.01 4.70 2ga5A20 VAL 57 H 0.01 0.37 0.27 -0.55 8.24 8.33 2ga5A20 VAL 57 HA -0.00 -0.03 0.69 -0.75 4.13 4.04 2ga5A20 VAL 57 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 2ga5A20 VAL 57 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.80 2ga5A20 VAL 57 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 2ga5A20 MET 58 H 0.02 0.21 0.01 -0.55 8.47 8.16 2ga5A20 MET 58 HA 0.02 0.18 1.11 -0.75 4.52 5.07 2ga5A20 MET 58 HB2 -0.00 -0.07 0.03 -0.04 2.15 2.07 2ga5A20 MET 58 HB3 0.01 -0.06 0.34 -0.04 2.03 2.28 2ga5A20 MET 58 HG2 0.01 0.06 0.06 -0.04 2.63 2.72 2ga5A20 MET 58 HG3 0.00 -0.05 0.03 -0.04 2.56 2.50 2ga5A20 MET 58 HE3 0.03 -0.05 -0.51 -0.04 2.10 1.53 2ga5A20 THR 59 H 0.03 0.30 0.18 -0.55 8.28 8.23 2ga5A20 THR 59 HA 0.05 0.04 0.73 -0.75 4.39 4.47 2ga5A20 THR 59 HB 0.02 -0.03 -0.02 -0.04 4.32 4.26 2ga5A20 THR 59 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2ga5A20 LEU 60 H 0.06 0.32 0.15 -0.55 8.37 8.36 2ga5A20 LEU 60 HA 0.03 0.17 0.98 -0.75 4.35 4.78 2ga5A20 LEU 60 HB2 0.05 0.01 -0.06 -0.04 1.64 1.60 2ga5A20 LEU 60 HB3 0.11 0.15 0.15 -0.04 1.64 2.01 2ga5A20 LEU 60 HG 0.06 0.09 -0.26 -0.04 1.64 1.49 2ga5A20 LEU 60 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 2ga5A20 LEU 60 HD23 0.14 -0.03 -0.00 -0.04 0.89 0.95 2ga5A20 GLU 61 H 0.01 0.51 0.31 -0.55 8.60 8.88 2ga5A20 GLU 61 HA -0.01 -0.03 0.62 -0.75 4.29 4.12 2ga5A20 GLU 61 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.12 2ga5A20 GLU 61 HB3 -0.01 0.01 0.21 -0.04 1.99 2.15 2ga5A20 GLU 61 HG2 -0.05 0.01 -0.25 -0.04 2.34 2.01 2ga5A20 GLU 61 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.22 2ga5A20 ILE 62 H -0.08 0.45 0.44 -0.55 8.25 8.50 2ga5A20 ILE 62 HA -0.16 0.09 0.91 -0.75 4.18 4.27 2ga5A20 ILE 62 HB -0.32 -0.03 0.23 -0.04 1.89 1.73 2ga5A20 ILE 62 HG12 -0.02 0.14 -0.87 -0.04 1.49 0.70 2ga5A20 ILE 62 HG13 0.08 -0.07 -0.09 -0.04 1.21 1.08 2ga5A20 ILE 62 HG23 -0.76 -0.03 -0.06 -0.04 0.93 0.04 2ga5A20 ILE 62 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 2ga5A20 PRO 63 HA -0.10 0.08 0.40 -0.51 4.44 4.31 2ga5A20 PRO 63 HB2 -0.06 0.05 0.19 -0.04 2.28 2.41 2ga5A20 PRO 63 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 2ga5A20 PRO 63 HG2 -0.09 -0.13 -0.08 -0.04 2.03 1.70 2ga5A20 PRO 63 HG3 -0.06 0.37 -0.07 -0.04 2.03 2.24 2ga5A20 PRO 63 HD2 -0.13 -0.01 -0.02 -0.04 3.68 3.48 2ga5A20 PRO 63 HD3 -0.08 0.17 -0.07 -0.04 3.65 3.62 2ga5A20 ALA 64 H -0.28 0.48 0.29 -0.55 8.40 8.35 2ga5A20 ALA 64 HA -0.02 0.11 0.48 -0.75 4.34 4.16 2ga5A20 ALA 64 HB3 -0.27 0.03 -0.10 -0.04 1.41 1.04 2ga5A20 PHE 65 H -0.73 0.08 0.23 -0.55 8.34 7.37 2ga5A20 PHE 65 HA -0.00 0.25 0.94 -0.75 4.62 5.05 2ga5A20 PHE 65 HB2 0.02 -0.05 -0.06 -0.04 3.15 3.02 2ga5A20 PHE 65 HB3 0.02 0.10 0.05 -0.04 3.06 3.18 2ga5A20 PHE 65 HD2 0.07 0.07 -0.41 -0.04 7.28 6.96 2ga5A20 PHE 65 HE2 0.03 0.03 -0.07 -0.04 7.38 7.34 2ga5A20 PHE 65 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2ga5A20 GLY 66 H -0.20 0.19 0.41 -0.55 8.43 8.28 2ga5A20 GLY 66 HA2 -0.05 0.01 0.38 -0.51 4.01 3.84 2ga5A20 GLY 66 HA3 -0.05 0.42 1.08 -0.51 4.01 4.95 2ga5A20 THR 67 H -0.09 0.36 0.26 -0.55 8.28 8.26 2ga5A20 THR 67 HA -0.01 0.16 1.05 -0.75 4.39 4.84 2ga5A20 THR 67 HB -0.03 -0.07 -0.03 -0.04 4.32 4.15 2ga5A20 THR 67 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2ga5A20 TYR 68 H 0.15 0.62 0.23 -0.55 8.29 8.74 2ga5A20 TYR 68 HA 0.04 0.24 0.65 -0.75 4.56 4.74 2ga5A20 TYR 68 HB2 0.04 0.04 0.14 -0.04 3.06 3.24 2ga5A20 TYR 68 HB3 0.04 -0.01 -0.07 -0.04 2.98 2.90 2ga5A20 TYR 68 HD2 0.08 0.07 -0.06 -0.04 7.15 7.20 2ga5A20 TYR 68 HE2 0.09 -0.00 -0.08 -0.04 6.85 6.81 2ga5A20 VAL 69 H 0.15 0.76 0.32 -0.55 8.24 8.92 2ga5A20 VAL 69 HA 0.09 0.23 1.04 -0.75 4.13 4.73 2ga5A20 VAL 69 HB 0.11 -0.13 0.03 -0.04 2.12 2.09 2ga5A20 VAL 69 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 2ga5A20 VAL 69 HG23 0.05 0.05 -0.20 -0.04 0.95 0.81 2ga5A20 ILE 70 H 0.07 0.41 0.08 -0.55 8.25 8.26 2ga5A20 ILE 70 HA 0.09 0.37 1.05 -0.75 4.18 4.94 2ga5A20 ILE 70 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 2ga5A20 ILE 70 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.26 2ga5A20 ILE 70 HG13 0.10 0.16 -0.83 -0.04 1.21 0.59 2ga5A20 ILE 70 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 2ga5A20 ILE 70 HD13 0.05 0.03 -0.17 -0.04 0.88 0.75 2ga5A20 ASN 71 H 0.12 0.69 0.36 -0.55 8.53 9.15 2ga5A20 ASN 71 HA -0.02 0.12 0.96 -0.75 4.76 5.07 2ga5A20 ASN 71 HB2 -0.02 0.42 0.35 -0.04 2.88 3.58 2ga5A20 ASN 71 HB3 0.04 -0.07 0.06 -0.04 2.79 2.77 2ga5A20 ASN 71 HD21 0.08 0.02 -0.03 -0.04 7.03 7.05 2ga5A20 ASN 71 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.55 2ga5A20 LYS 72 H -0.06 0.28 0.05 -0.55 8.42 8.13 2ga5A20 LYS 72 HA -0.14 0.39 1.06 -0.75 4.32 4.88 2ga5A20 LYS 72 HB2 -0.34 -0.01 -0.14 -0.04 1.87 1.34 2ga5A20 LYS 72 HB3 -0.18 -0.01 0.12 -0.04 1.79 1.68 2ga5A20 LYS 72 HG2 -0.21 -0.01 0.16 -0.04 1.46 1.36 2ga5A20 LYS 72 HG3 -0.76 0.03 -0.07 -0.04 1.46 0.62 2ga5A20 LYS 72 HD2 -0.38 0.05 0.08 -0.04 1.69 1.41 2ga5A20 LYS 72 HD3 -0.53 -0.04 0.03 -0.04 1.68 1.10 2ga5A20 LYS 72 HE2 -3.20 -0.03 -0.08 -0.04 2.99 -0.37 2ga5A20 LYS 72 HE3 -1.02 0.02 -0.07 -0.04 2.99 1.88 2ga5A20 GLN 73 H -0.07 0.07 0.02 -0.55 8.47 7.94 2ga5A20 GLN 73 HA 0.04 0.14 0.85 -0.75 4.36 4.63 2ga5A20 GLN 73 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 2ga5A20 GLN 73 HB3 -0.05 0.04 0.21 -0.04 2.02 2.18 2ga5A20 GLN 73 HG2 -0.02 -0.01 0.15 -0.04 2.40 2.48 2ga5A20 GLN 73 HG3 0.01 0.01 0.18 -0.04 2.39 2.55 2ga5A20 GLN 73 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 2ga5A20 GLN 73 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 2ga5A20 PRO 74 HA -0.46 0.15 0.39 -0.51 4.44 4.01 2ga5A20 PRO 74 HB2 -0.05 0.09 -0.22 -0.04 2.28 2.06 2ga5A20 PRO 74 HB3 -0.88 0.01 -0.06 -0.04 2.02 1.04 2ga5A20 PRO 74 HG2 0.12 -0.08 -0.23 -0.04 2.03 1.80 2ga5A20 PRO 74 HG3 0.26 0.01 -0.37 -0.04 2.03 1.89 2ga5A20 PRO 74 HD2 0.04 0.04 -0.12 -0.04 3.68 3.60 2ga5A20 PRO 74 HD3 -0.03 -0.05 0.07 -0.04 3.65 3.60 2ga5A20 PRO 75 HA -0.05 0.11 0.38 -0.51 4.44 4.37 2ga5A20 PRO 75 HB2 -0.00 0.04 0.23 -0.04 2.28 2.51 2ga5A20 PRO 75 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 2ga5A20 PRO 75 HG2 0.04 0.04 0.00 -0.04 2.03 2.07 2ga5A20 PRO 75 HG3 -0.09 0.05 0.06 -0.04 2.03 2.00 2ga5A20 PRO 75 HD2 -0.37 0.06 0.07 -0.04 3.68 3.39 2ga5A20 PRO 75 HD3 -0.39 0.15 0.15 -0.04 3.65 3.52 2ga5A20 ASN 76 H 0.02 0.62 -0.10 -0.55 8.53 8.52 2ga5A20 ASN 76 HA 0.04 0.02 0.22 -0.75 4.76 4.29 2ga5A20 ASN 76 HB2 0.10 -0.02 0.13 -0.04 2.88 3.05 2ga5A20 ASN 76 HB3 0.07 0.14 0.38 -0.04 2.79 3.33 2ga5A20 ASN 76 HD21 0.10 0.06 -0.04 -0.04 7.03 7.10 2ga5A20 ASN 76 HD22 0.19 -0.11 -0.21 -0.04 7.74 7.57 2ga5A20 LYS 77 H 0.06 0.15 0.11 -0.55 8.42 8.18 2ga5A20 LYS 77 HA 0.18 0.03 0.38 -0.75 4.32 4.16 2ga5A20 LYS 77 HB2 0.04 -0.00 0.07 -0.04 1.87 1.94 2ga5A20 LYS 77 HB3 0.09 0.00 -0.25 -0.04 1.79 1.59 2ga5A20 LYS 77 HG2 0.24 0.03 0.12 -0.04 1.46 1.81 2ga5A20 LYS 77 HG3 0.56 0.00 -0.19 -0.04 1.46 1.79 2ga5A20 LYS 77 HD2 0.45 -0.06 -0.02 -0.04 1.69 2.01 2ga5A20 LYS 77 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.49 2ga5A20 LYS 77 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 2ga5A20 LYS 77 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 2ga5A20 GLN 78 H 0.18 0.19 0.04 -0.55 8.47 8.33 2ga5A20 GLN 78 HA 0.48 0.08 0.53 -0.75 4.36 4.69 2ga5A20 GLN 78 HB2 0.28 -0.11 -0.51 -0.04 2.15 1.77 2ga5A20 GLN 78 HB3 0.34 -0.11 -0.08 -0.04 2.02 2.12 2ga5A20 GLN 78 HG2 0.24 -0.13 -0.33 -0.04 2.40 2.13 2ga5A20 GLN 78 HG3 0.34 -0.09 0.38 -0.04 2.39 2.97 2ga5A20 GLN 78 HE21 0.13 -0.09 0.09 -0.04 6.97 7.06 2ga5A20 GLN 78 HE22 0.18 -0.19 0.20 -0.04 7.69 7.85 2ga5A20 ILE 79 H 0.27 0.59 0.24 -0.55 8.25 8.79 2ga5A20 ILE 79 HA -0.12 0.33 1.16 -0.75 4.18 4.80 2ga5A20 ILE 79 HB -0.09 -0.06 0.12 -0.04 1.89 1.81 2ga5A20 ILE 79 HG12 -0.61 0.10 -0.05 -0.04 1.49 0.89 2ga5A20 ILE 79 HG13 -1.46 -0.02 -0.14 -0.04 1.21 -0.45 2ga5A20 ILE 79 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.67 2ga5A20 ILE 79 HD13 -1.71 -0.02 -0.05 -0.04 0.88 -0.95 2ga5A20 TRP 80 H 0.27 0.50 0.24 -0.55 7.97 8.43 2ga5A20 TRP 80 HA 0.07 0.29 0.66 -0.75 4.62 4.89 2ga5A20 TRP 80 HB2 0.00 -0.03 0.10 -0.04 3.23 3.26 2ga5A20 TRP 80 HB3 0.02 -0.03 -0.09 -0.04 3.23 3.09 2ga5A20 TRP 80 HD1 0.03 -0.06 -0.40 -0.04 7.22 6.76 2ga5A20 TRP 80 HE1 0.02 0.04 -0.18 -0.04 10.20 10.04 2ga5A20 TRP 80 HE3 0.01 -0.04 -0.12 -0.04 7.59 7.40 2ga5A20 TRP 80 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.36 2ga5A20 TRP 80 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 2ga5A20 TRP 80 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 2ga5A20 LEU 81 H 0.04 0.38 0.36 -0.55 8.37 8.61 2ga5A20 LEU 81 HA 0.15 0.35 1.17 -0.75 4.35 5.27 2ga5A20 LEU 81 HB2 0.25 0.02 0.04 -0.04 1.64 1.91 2ga5A20 LEU 81 HB3 0.21 -0.05 0.28 -0.04 1.64 2.03 2ga5A20 LEU 81 HG 0.12 -0.11 -0.05 -0.04 1.64 1.57 2ga5A20 LEU 81 HD13 0.28 0.01 -0.23 -0.04 0.93 0.94 2ga5A20 LEU 81 HD23 0.10 0.06 0.01 -0.04 0.89 1.02 2ga5A20 ALA 82 H 0.15 0.62 0.19 -0.55 8.40 8.82 2ga5A20 ALA 82 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 2ga5A20 ALA 82 HB3 0.10 -0.01 0.03 -0.04 1.41 1.50 2ga5A20 SER 83 H -0.03 0.01 0.09 -0.55 8.46 7.98 2ga5A20 SER 83 HA -0.32 0.16 0.44 -0.75 4.49 4.02 2ga5A20 SER 83 HB2 -0.12 -0.25 0.08 -0.04 3.95 3.62 2ga5A20 SER 83 HB3 -0.08 0.12 0.15 -0.04 3.93 4.08 2ga5A20 PRO 84 HA -0.24 0.17 0.26 -0.51 4.44 4.13 2ga5A20 PRO 84 HB2 -0.07 0.39 -0.07 -0.04 2.28 2.49 2ga5A20 PRO 84 HB3 -0.24 -0.04 -0.23 -0.04 2.02 1.47 2ga5A20 PRO 84 HG2 -0.11 0.09 -0.04 -0.04 2.03 1.93 2ga5A20 PRO 84 HG3 -0.14 0.05 -0.06 -0.04 2.03 1.84 2ga5A20 PRO 84 HD2 -0.30 0.06 0.17 -0.04 3.68 3.56 2ga5A20 PRO 84 HD3 -1.60 0.14 0.10 -0.04 3.65 2.25 2ga5A20 LEU 85 H -0.13 -0.20 -0.84 -0.55 8.37 6.65 2ga5A20 LEU 85 HA -0.04 0.24 0.95 -0.75 4.35 4.75 2ga5A20 LEU 85 HB2 -0.05 -0.10 0.00 -0.04 1.64 1.45 2ga5A20 LEU 85 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.52 2ga5A20 LEU 85 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 2ga5A20 LEU 85 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2ga5A20 LEU 85 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 2ga5A20 SER 86 H -0.05 -0.07 -0.04 -0.55 8.46 7.74 2ga5A20 SER 86 HA -0.01 0.04 0.29 -0.75 4.49 4.05 2ga5A20 SER 86 HB2 -0.00 0.21 0.44 -0.04 3.95 4.55 2ga5A20 SER 86 HB3 -0.01 -0.05 -0.25 -0.04 3.93 3.58 2ga5A20 GLY 87 H -0.04 0.00 0.13 -0.55 8.43 7.98 2ga5A20 GLY 87 HA2 -0.07 0.27 0.83 -0.51 4.01 4.54 2ga5A20 GLY 87 HA3 -0.05 0.02 0.40 -0.51 4.01 3.87 2ga5A20 PRO 88 HA -0.10 0.09 0.08 -0.51 4.44 3.99 2ga5A20 PRO 88 HB2 -1.29 -0.00 -0.15 -0.04 2.28 0.80 2ga5A20 PRO 88 HB3 -0.04 0.00 -0.05 -0.04 2.02 1.89 2ga5A20 PRO 88 HG2 -0.43 0.04 0.07 -0.04 2.03 1.66 2ga5A20 PRO 88 HG3 -0.10 0.06 -0.00 -0.04 2.03 1.95 2ga5A20 PRO 88 HD2 -0.11 0.19 0.12 -0.04 3.68 3.84 2ga5A20 PRO 88 HD3 -0.03 0.08 -0.08 -0.04 3.65 3.58 2ga5A20 ASN 89 H -0.14 0.10 0.25 -0.55 8.53 8.20 2ga5A20 ASN 89 HA -0.33 0.18 0.96 -0.75 4.76 4.82 2ga5A20 ASN 89 HB2 0.18 -0.08 0.19 -0.04 2.88 3.13 2ga5A20 ASN 89 HB3 -0.26 -0.00 0.02 -0.04 2.79 2.51 2ga5A20 ASN 89 HD21 0.29 -0.11 0.00 -0.04 7.03 7.17 2ga5A20 ASN 89 HD22 0.14 0.02 -0.02 -0.04 7.74 7.84 2ga5A20 ARG 90 H -0.42 0.21 0.07 -0.55 8.46 7.77 2ga5A20 ARG 90 HA -0.15 0.11 0.53 -0.75 4.34 4.09 2ga5A20 ARG 90 HB2 -0.13 -0.02 0.11 -0.04 1.90 1.82 2ga5A20 ARG 90 HB3 0.06 0.04 -0.09 -0.04 1.80 1.77 2ga5A20 ARG 90 HG2 -0.87 -0.02 -0.16 -0.04 1.67 0.59 2ga5A20 ARG 90 HG3 -0.55 0.01 -0.02 -0.04 1.67 1.07 2ga5A20 ARG 90 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 2ga5A20 ARG 90 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2ga5A20 PHE 91 H 0.26 0.62 0.27 -0.55 8.34 8.93 2ga5A20 PHE 91 HA 0.08 0.13 0.63 -0.75 4.62 4.71 2ga5A20 PHE 91 HB2 0.07 0.06 0.14 -0.04 3.15 3.37 2ga5A20 PHE 91 HB3 0.22 -0.05 -0.29 -0.04 3.06 2.90 2ga5A20 PHE 91 HD2 0.04 0.14 -0.24 -0.04 7.28 7.17 2ga5A20 PHE 91 HE2 0.01 0.02 -0.32 -0.04 7.38 7.04 2ga5A20 PHE 91 HZ 0.01 0.07 -0.22 -0.04 7.32 7.14 2ga5A20 ASP 92 H 0.25 0.60 0.19 -0.55 8.40 8.90 2ga5A20 ASP 92 HA 0.30 0.19 0.96 -0.75 4.63 5.32 2ga5A20 ASP 92 HB2 0.10 -0.01 0.17 -0.04 2.71 2.93 2ga5A20 ASP 92 HB3 0.07 0.03 -0.05 -0.04 2.70 2.71 2ga5A20 LEU 93 H 0.09 0.24 0.15 -0.55 8.37 8.30 2ga5A20 LEU 93 HA -0.91 -0.00 0.26 -0.75 4.35 2.95 2ga5A20 LEU 93 HB2 -1.23 -0.06 -0.09 -0.04 1.64 0.22 2ga5A20 LEU 93 HB3 -1.27 0.05 0.05 -0.04 1.64 0.43 2ga5A20 LEU 93 HG -0.24 -0.07 -0.03 -0.04 1.64 1.26 2ga5A20 LEU 93 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2ga5A20 LEU 93 HD23 -0.00 0.03 0.14 -0.04 0.89 1.02 2ga5A20 LEU 94 H -0.34 0.57 0.02 -0.55 8.37 8.08 2ga5A20 LEU 94 HA -0.11 0.12 0.94 -0.75 4.35 4.54 2ga5A20 LEU 94 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 2ga5A20 LEU 94 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.71 2ga5A20 LEU 94 HG -0.03 -0.03 0.02 -0.04 1.64 1.55 2ga5A20 LEU 94 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 2ga5A20 LEU 94 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 2ga5A20 ASN 95 H -0.12 0.20 0.04 -0.55 8.53 8.11 2ga5A20 ASN 95 HA -0.07 0.02 0.33 -0.75 4.76 4.27 2ga5A20 ASN 95 HB2 -0.04 0.18 0.12 -0.04 2.88 3.09 2ga5A20 ASN 95 HB3 -0.04 0.04 0.21 -0.04 2.79 2.96 2ga5A20 ASN 95 HD21 -0.04 0.11 -0.42 -0.04 7.03 6.64 2ga5A20 ASN 95 HD22 -0.03 0.03 -0.08 -0.04 7.74 7.63 2ga5A20 GLY 96 H -0.24 0.04 -0.32 -0.55 8.43 7.37 2ga5A20 GLY 96 HA2 -0.17 -0.03 0.25 -0.51 4.01 3.54 2ga5A20 GLY 96 HA3 -0.04 0.20 0.55 -0.51 4.01 4.21 2ga5A20 GLU 97 H -0.14 0.50 -0.86 -0.55 8.60 7.55 2ga5A20 GLU 97 HA 0.07 0.09 0.81 -0.75 4.29 4.51 2ga5A20 GLU 97 HB2 -0.01 0.15 0.07 -0.04 2.09 2.26 2ga5A20 GLU 97 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 2ga5A20 GLU 97 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.28 2ga5A20 GLU 97 HG3 0.15 -0.03 0.01 -0.04 2.34 2.43 2ga5A20 TRP 98 H 0.16 0.16 0.11 -0.55 7.97 7.85 2ga5A20 TRP 98 HA 0.00 0.29 0.58 -0.75 4.62 4.74 2ga5A20 TRP 98 HB2 -0.29 -0.09 0.13 -0.04 3.23 2.94 2ga5A20 TRP 98 HB3 -0.02 0.00 -0.23 -0.04 3.23 2.95 2ga5A20 TRP 98 HD1 -1.00 -0.01 0.09 -0.04 7.22 6.26 2ga5A20 TRP 98 HE1 -0.89 0.06 -0.08 -0.04 10.20 9.25 2ga5A20 TRP 98 HE3 0.03 0.04 -0.34 -0.04 7.59 7.29 2ga5A20 TRP 98 HZ2 -0.26 -0.02 -0.07 -0.04 7.44 7.05 2ga5A20 TRP 98 HZ3 0.10 0.10 -0.16 -0.04 7.13 7.12 2ga5A20 TRP 98 HH2 -0.10 0.03 -0.07 -0.04 7.19 7.00 2ga5A20 VAL 99 H 0.19 0.64 0.39 -0.55 8.24 8.91 2ga5A20 VAL 99 HA 0.46 0.16 1.11 -0.75 4.13 5.11 2ga5A20 VAL 99 HB 0.15 0.08 -0.16 -0.04 2.12 2.14 2ga5A20 VAL 99 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 2ga5A20 VAL 99 HG23 0.08 -0.02 -0.29 -0.04 0.95 0.68 2ga5A20 SER 100 H 0.23 0.68 0.26 -0.55 8.46 9.09 2ga5A20 SER 100 HA -0.07 0.15 1.03 -0.75 4.49 4.85 2ga5A20 SER 100 HB2 -0.96 0.06 -0.07 -0.04 3.95 2.94 2ga5A20 SER 100 HB3 -0.31 0.00 0.08 -0.04 3.93 3.66 2ga5A20 LEU 101 H -0.04 0.23 0.18 -0.55 8.37 8.19 2ga5A20 LEU 101 HA -0.00 0.08 0.32 -0.75 4.35 3.99 2ga5A20 LEU 101 HB2 -0.02 0.05 0.18 -0.04 1.64 1.80 2ga5A20 LEU 101 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.60 2ga5A20 LEU 101 HG -0.01 0.03 0.02 -0.04 1.64 1.64 2ga5A20 LEU 101 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2ga5A20 LEU 101 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 2ga5A20 ARG 102 H -0.07 0.01 -0.49 -0.55 8.46 7.36 2ga5A20 ARG 102 HA -0.03 -0.00 0.32 -0.75 4.34 3.88 2ga5A20 ARG 102 HB2 -0.07 0.01 0.07 -0.04 1.90 1.88 2ga5A20 ARG 102 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 2ga5A20 ARG 102 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2ga5A20 ARG 102 HG3 -0.01 0.05 -0.20 -0.04 1.67 1.46 2ga5A20 ARG 102 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2ga5A20 ARG 102 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2ga5A20 ASN 103 H -0.01 0.05 0.27 -0.55 8.53 8.30 2ga5A20 ASN 103 HA 0.00 -0.01 0.38 -0.75 4.76 4.38 2ga5A20 ASN 103 HB2 0.00 -0.03 -0.29 -0.04 2.88 2.53 2ga5A20 ASN 103 HB3 0.01 0.04 0.19 -0.04 2.79 2.99 2ga5A20 ASN 103 HD21 0.00 0.04 0.09 -0.04 7.03 7.12 2ga5A20 ASN 103 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 2ga5A20 GLY 104 H 0.01 0.46 -0.91 -0.55 8.43 7.45 2ga5A20 GLY 104 HA2 0.04 -0.05 0.15 -0.51 4.01 3.63 2ga5A20 GLY 104 HA3 0.03 -0.03 0.38 -0.51 4.01 3.87 2ga5A20 THR 105 H 0.06 0.46 0.11 -0.55 8.28 8.36 2ga5A20 THR 105 HA 0.09 0.18 0.82 -0.75 4.39 4.73 2ga5A20 THR 105 HB 0.18 -0.03 0.04 -0.04 4.32 4.47 2ga5A20 THR 105 HG23 0.05 0.04 -0.06 -0.04 1.22 1.20 2ga5A20 LYS 106 H 0.13 0.17 0.20 -0.55 8.42 8.37 2ga5A20 LYS 106 HA 0.16 0.33 1.05 -0.75 4.32 5.10 2ga5A20 LYS 106 HB2 0.05 0.05 0.07 -0.04 1.87 2.00 2ga5A20 LYS 106 HB3 0.00 -0.17 -0.03 -0.04 1.79 1.55 2ga5A20 LYS 106 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.40 2ga5A20 LYS 106 HG3 0.08 0.12 -0.12 -0.04 1.46 1.50 2ga5A20 LYS 106 HD2 0.07 0.08 -0.30 -0.04 1.69 1.50 2ga5A20 LYS 106 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.60 2ga5A20 LYS 106 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.89 2ga5A20 LYS 106 HE3 0.03 0.06 -0.07 -0.04 2.99 2.96 2ga5A20 LEU 107 H -0.39 0.40 0.23 -0.55 8.37 8.06 2ga5A20 LEU 107 HA -0.78 0.14 0.47 -0.75 4.35 3.43 2ga5A20 LEU 107 HB2 -1.20 0.11 0.12 -0.04 1.64 0.63 2ga5A20 LEU 107 HB3 -0.38 -0.07 0.27 -0.04 1.64 1.41 2ga5A20 LEU 107 HG -0.20 -0.01 -0.09 -0.04 1.64 1.29 2ga5A20 LEU 107 HD13 -0.20 -0.00 -0.09 -0.04 0.93 0.60 2ga5A20 LEU 107 HD23 -0.28 0.03 -0.05 -0.04 0.89 0.55 2ga5A20 THR 108 H -0.13 0.21 0.11 -0.55 8.28 7.92 2ga5A20 THR 108 HA -0.07 0.08 0.32 -0.75 4.39 3.96 2ga5A20 THR 108 HB -0.00 0.04 0.12 -0.04 4.32 4.44 2ga5A20 THR 108 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2ga5A20 ASP 109 H -0.04 -0.08 -1.23 -0.55 8.40 6.50 2ga5A20 ASP 109 HA -0.00 0.12 0.51 -0.75 4.63 4.50 2ga5A20 ASP 109 HB2 0.02 -0.13 -0.03 -0.04 2.71 2.53 2ga5A20 ASP 109 HB3 0.04 0.07 -0.00 -0.04 2.70 2.77 2ga5A20 ILE 110 H 0.03 0.59 0.21 -0.55 8.25 8.53 2ga5A20 ILE 110 HA 0.06 0.06 0.57 -0.75 4.18 4.11 2ga5A20 ILE 110 HB 0.24 0.21 0.26 -0.04 1.89 2.56 2ga5A20 ILE 110 HG12 0.14 -0.01 0.02 -0.04 1.49 1.60 2ga5A20 ILE 110 HG13 0.09 -0.02 0.08 -0.04 1.21 1.32 2ga5A20 ILE 110 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.86 2ga5A20 ILE 110 HD13 0.08 0.00 0.01 -0.04 0.88 0.94 2ga5A20 LEU 111 H -0.03 0.58 -0.12 -0.55 8.37 8.25 2ga5A20 LEU 111 HA -0.13 0.09 0.46 -0.75 4.35 4.02 2ga5A20 LEU 111 HB2 -0.10 -0.02 -0.09 -0.04 1.64 1.38 2ga5A20 LEU 111 HB3 -0.14 0.07 -0.10 -0.04 1.64 1.42 2ga5A20 LEU 111 HG -0.19 0.01 -0.09 -0.04 1.64 1.33 2ga5A20 LEU 111 HD13 -0.77 0.01 -0.07 -0.04 0.93 0.07 2ga5A20 LEU 111 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.68 2ga5A20 THR 112 H -0.05 0.36 -0.27 -0.55 8.28 7.78 2ga5A20 THR 112 HA -0.06 0.08 0.47 -0.75 4.39 4.12 2ga5A20 THR 112 HB -0.02 0.05 0.18 -0.04 4.32 4.49 2ga5A20 THR 112 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2ga5A20 GLU 113 H -0.01 0.44 -0.18 -0.55 8.60 8.30 2ga5A20 GLU 113 HA -0.01 0.07 0.50 -0.75 4.29 4.10 2ga5A20 GLU 113 HB2 0.01 0.20 0.20 -0.04 2.09 2.46 2ga5A20 GLU 113 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 2ga5A20 GLU 113 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 2ga5A20 GLU 113 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2ga5A20 GLU 114 H 0.01 0.39 -0.29 -0.55 8.60 8.17 2ga5A20 GLU 114 HA 0.04 0.06 0.45 -0.75 4.29 4.09 2ga5A20 GLU 114 HB2 0.10 0.08 0.26 -0.04 2.09 2.49 2ga5A20 GLU 114 HB3 0.22 -0.06 -0.00 -0.04 1.99 2.10 2ga5A20 GLU 114 HG2 0.08 -0.06 0.05 -0.04 2.34 2.36 2ga5A20 GLU 114 HG3 0.07 -0.01 0.15 -0.04 2.34 2.51 2ga5A20 VAL 115 H -0.02 0.52 -0.14 -0.55 8.24 8.05 2ga5A20 VAL 115 HA 0.08 0.03 0.40 -0.75 4.13 3.89 2ga5A20 VAL 115 HB -0.06 0.08 0.07 -0.04 2.12 2.16 2ga5A20 VAL 115 HG13 0.08 -0.02 -0.02 -0.04 0.97 0.97 2ga5A20 VAL 115 HG23 -0.29 -0.05 0.07 -0.04 0.95 0.63 2ga5A20 GLU 116 H -0.03 0.30 -0.54 -0.55 8.60 7.78 2ga5A20 GLU 116 HA -0.06 0.06 0.49 -0.75 4.29 4.03 2ga5A20 GLU 116 HB2 -0.03 0.19 0.18 -0.04 2.09 2.39 2ga5A20 GLU 116 HB3 -0.02 0.04 0.19 -0.04 1.99 2.16 2ga5A20 GLU 116 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2ga5A20 GLU 116 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 2ga5A20 LYS 117 H -0.02 0.57 -0.10 -0.55 8.42 8.32 2ga5A20 LYS 117 HA -0.04 0.06 0.54 -0.75 4.32 4.12 2ga5A20 LYS 117 HB2 -0.01 0.13 0.15 -0.04 1.87 2.09 2ga5A20 LYS 117 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 2ga5A20 LYS 117 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 2ga5A20 LYS 117 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2ga5A20 LYS 117 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 2ga5A20 LYS 117 HD3 0.00 0.17 0.00 -0.04 1.68 1.81 2ga5A20 LYS 117 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2ga5A20 LYS 117 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2ga5A20 ALA 118 H -0.07 0.18 -0.58 -0.55 8.40 7.39 2ga5A20 ALA 118 HA -0.07 0.13 0.69 -0.75 4.34 4.33 2ga5A20 ALA 118 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 2ga5A20 ILE 119 H -0.22 0.35 -0.13 -0.55 8.25 7.70 2ga5A20 ILE 119 HA -0.52 0.14 0.72 -0.75 4.18 3.77 2ga5A20 ILE 119 HB -0.25 0.26 0.21 -0.04 1.89 2.07 2ga5A20 ILE 119 HG12 -0.56 -0.03 0.01 -0.04 1.49 0.87 2ga5A20 ILE 119 HG13 -1.95 -0.04 -0.09 -0.04 1.21 -0.92 2ga5A20 ILE 119 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2ga5A20 ILE 119 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.85 2ga5A20 SER 120 H -0.12 0.40 -0.01 -0.55 8.46 8.19 2ga5A20 SER 120 HA -0.06 0.08 0.66 -0.75 4.49 4.42 2ga5A20 SER 120 HB2 -0.05 0.09 0.17 -0.04 3.95 4.11 2ga5A20 SER 120 HB3 -0.04 0.00 0.01 -0.04 3.93 3.86 2ga5A20 LYS 121 H -0.08 0.09 -0.46 -0.55 8.42 7.42 2ga5A20 LYS 121 HA -0.03 -0.01 0.28 -0.75 4.32 3.81 2ga5A20 LYS 121 HB2 -0.03 0.03 0.20 -0.04 1.87 2.04 2ga5A20 LYS 121 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 2ga5A20 LYS 121 HG2 -0.03 0.00 -0.42 -0.04 1.46 0.97 2ga5A20 LYS 121 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 2ga5A20 LYS 121 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 2ga5A20 LYS 121 HD3 -0.02 0.06 0.06 -0.04 1.68 1.73 2ga5A20 LYS 121 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2ga5A20 LYS 121 HE3 -0.02 0.08 -0.04 -0.04 2.99 2.97 2ga5A20 SER 122 H -0.05 -0.06 -1.12 -0.55 8.46 6.67 2ga5A20 SER 122 HA -0.02 0.17 0.89 -0.75 4.49 4.78 2ga5A20 SER 122 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.82 2ga5A20 SER 122 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.78 2ga5A20 GLN 123 H -0.04 0.16 -0.03 -0.55 8.47 8.02 2ga5A20 GLN 123 HA -0.02 0.05 0.25 -0.75 4.36 3.89 2ga5A20 GLN 123 HB2 -0.02 0.12 -0.21 -0.04 2.15 2.00 2ga5A20 GLN 123 HB3 -0.01 0.20 0.21 -0.04 2.02 2.38 2ga5A20 GLN 123 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.36 2ga5A20 GLN 123 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.39 2ga5A20 GLN 123 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2ga5A20 GLN 123 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59