============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 11 1.040 -0.991 19.356 0.936 -99.200 -91.000 TRP6 11 1.020 -0.643 18.810 -1.332 -99.200 -91.000 TYR 24 0.840 7.924 3.753 6.358 -99.200 -91.000 TRP 40 1.040 2.038 16.001 -3.899 -99.200 -91.000 TRP6 40 1.020 3.961 16.173 -2.544 -99.200 -91.000 TYR 43 0.840 4.238 4.937 -7.465 -99.200 -91.000 HIS 47 0.900 7.460 -6.700 1.565 -99.200 -91.000 TYR 58 0.840 6.365 -14.467 -4.111 -99.200 -91.000 PHE 61 1.000 -0.586 -4.786 -1.494 -99.200 -91.000 TYR 71 0.840 -3.372 14.298 3.121 -99.200 -91.000 HIS 73 0.900 -9.769 20.868 4.824 -99.200 -91.000 HIS 92 0.900 -13.872 -4.464 -3.260 -99.200 -91.000 HIS 100 0.900 -12.410 2.940 9.767 -99.200 -91.000 TYR 112 0.840 4.316 6.109 11.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA19 GLY 1 HA2 0.03 -0.07 0.24 -0.51 4.01 3.69 2dayA19 GLY 1 HA3 0.04 -0.06 0.18 -0.51 4.01 3.66 2dayA19 SER 2 H 0.02 0.14 0.08 -0.55 8.46 8.15 2dayA19 SER 2 HA 0.01 0.10 0.33 -0.75 4.49 4.19 2dayA19 SER 2 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2dayA19 SER 2 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2dayA19 SER 3 H 0.03 -0.11 -0.52 -0.55 8.46 7.31 2dayA19 SER 3 HA 0.02 0.22 0.76 -0.75 4.49 4.73 2dayA19 SER 3 HB2 0.03 0.03 -0.12 -0.04 3.95 3.85 2dayA19 SER 3 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.84 2dayA19 GLY 4 H 0.04 -0.09 -0.09 -0.55 8.43 7.75 2dayA19 GLY 4 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 2dayA19 GLY 4 HA3 0.04 0.11 0.40 -0.51 4.01 4.05 2dayA19 SER 5 H 0.03 0.20 0.17 -0.55 8.46 8.31 2dayA19 SER 5 HA 0.04 0.03 0.53 -0.75 4.49 4.34 2dayA19 SER 5 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 2dayA19 SER 5 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 2dayA19 SER 6 H 0.03 0.33 0.18 -0.55 8.46 8.46 2dayA19 SER 6 HA 0.01 0.06 0.24 -0.75 4.49 4.05 2dayA19 SER 6 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2dayA19 SER 6 HB3 0.01 -0.05 0.09 -0.04 3.93 3.93 2dayA19 GLY 7 H 0.00 0.11 -0.15 -0.55 8.43 7.85 2dayA19 GLY 7 HA2 -0.00 0.20 0.57 -0.51 4.01 4.27 2dayA19 GLY 7 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.70 2dayA19 GLU 8 H -0.01 0.13 0.08 -0.55 8.60 8.26 2dayA19 GLU 8 HA -0.00 0.06 0.43 -0.75 4.29 4.03 2dayA19 GLU 8 HB2 -0.01 -0.02 0.21 -0.04 2.09 2.23 2dayA19 GLU 8 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2dayA19 GLU 8 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 2dayA19 GLU 8 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 2dayA19 GLU 9 H 0.00 0.38 0.42 -0.55 8.60 8.86 2dayA19 GLU 9 HA -0.02 0.04 0.45 -0.75 4.29 4.01 2dayA19 GLU 9 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.03 2dayA19 GLU 9 HB3 -0.05 0.16 -0.21 -0.04 1.99 1.85 2dayA19 GLU 9 HG2 -0.03 -0.06 -0.36 -0.04 2.34 1.85 2dayA19 GLU 9 HG3 -0.02 0.00 -0.21 -0.04 2.34 2.07 2dayA19 ASP 10 H -0.00 0.25 0.18 -0.55 8.40 8.29 2dayA19 ASP 10 HA 0.07 0.15 0.82 -0.75 4.63 4.93 2dayA19 ASP 10 HB2 0.05 -0.01 0.01 -0.04 2.71 2.72 2dayA19 ASP 10 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 2dayA19 TRP 11 H 0.20 0.22 0.12 -0.55 7.97 7.96 2dayA19 TRP 11 HA -0.04 0.23 1.04 -0.75 4.62 5.10 2dayA19 TRP 11 HB2 -0.09 0.04 -0.02 -0.04 3.23 3.13 2dayA19 TRP 11 HB3 -0.15 -0.03 0.11 -0.04 3.23 3.11 2dayA19 TRP 11 HD1 -0.00 -0.18 0.19 -0.04 7.22 7.19 2dayA19 TRP 11 HE1 0.09 0.05 -0.19 -0.04 10.20 10.11 2dayA19 TRP 11 HE3 -0.19 -0.05 0.01 -0.04 7.59 7.33 2dayA19 TRP 11 HZ2 -0.30 0.18 -0.02 -0.04 7.44 7.26 2dayA19 TRP 11 HZ3 0.01 0.07 0.08 -0.04 7.13 7.25 2dayA19 TRP 11 HH2 -0.26 0.11 -0.01 -0.04 7.19 6.99 2dayA19 VAL 12 H 0.37 0.29 0.16 -0.55 8.24 8.50 2dayA19 VAL 12 HA 0.02 0.14 0.55 -0.75 4.13 4.09 2dayA19 VAL 12 HB 0.10 0.11 0.10 -0.04 2.12 2.38 2dayA19 VAL 12 HG13 0.20 0.02 -0.10 -0.04 0.97 1.05 2dayA19 VAL 12 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 2dayA19 LEU 13 H -0.25 0.15 -0.07 -0.55 8.37 7.66 2dayA19 LEU 13 HA -0.39 -0.02 0.35 -0.75 4.35 3.54 2dayA19 LEU 13 HB2 -1.28 0.02 0.05 -0.04 1.64 0.39 2dayA19 LEU 13 HB3 -2.57 0.06 0.07 -0.04 1.64 -0.84 2dayA19 LEU 13 HG -1.96 0.04 -0.32 -0.04 1.64 -0.65 2dayA19 LEU 13 HD13 -0.68 -0.03 -0.08 -0.04 0.93 0.10 2dayA19 LEU 13 HD23 -2.81 0.03 -0.02 -0.04 0.89 -1.94 2dayA19 PRO 14 HA -0.35 0.05 0.41 -0.51 4.44 4.04 2dayA19 PRO 14 HB2 -0.08 0.07 -0.02 -0.04 2.28 2.21 2dayA19 PRO 14 HB3 -0.61 0.05 0.07 -0.04 2.02 1.49 2dayA19 PRO 14 HG2 -0.18 0.25 -0.02 -0.04 2.03 2.03 2dayA19 PRO 14 HG3 -0.35 0.07 0.02 -0.04 2.03 1.73 2dayA19 PRO 14 HD2 -0.83 -0.10 -0.57 -0.04 3.68 2.14 2dayA19 PRO 14 HD3 -2.42 0.18 0.02 -0.04 3.65 1.39 2dayA19 SER 15 H -0.22 0.19 -0.66 -0.55 8.46 7.22 2dayA19 SER 15 HA -0.04 0.10 0.53 -0.75 4.49 4.33 2dayA19 SER 15 HB2 -0.03 0.14 0.21 -0.04 3.95 4.23 2dayA19 SER 15 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 2dayA19 GLU 16 H -0.12 0.48 -0.10 -0.55 8.60 8.32 2dayA19 GLU 16 HA -0.03 0.15 0.72 -0.75 4.29 4.37 2dayA19 GLU 16 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2dayA19 GLU 16 HB3 -0.05 0.09 0.16 -0.04 1.99 2.15 2dayA19 GLU 16 HG2 0.03 -0.13 -0.04 -0.04 2.34 2.16 2dayA19 GLU 16 HG3 0.02 -0.03 -0.25 -0.04 2.34 2.04 2dayA19 VAL 17 H -0.09 0.47 0.05 -0.55 8.24 8.13 2dayA19 VAL 17 HA 0.02 -0.01 0.34 -0.75 4.13 3.72 2dayA19 VAL 17 HB 0.05 0.11 0.09 -0.04 2.12 2.32 2dayA19 VAL 17 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 2dayA19 VAL 17 HG23 -0.03 -0.02 0.00 -0.04 0.95 0.87 2dayA19 GLU 18 H -0.00 0.27 -0.52 -0.55 8.60 7.80 2dayA19 GLU 18 HA 0.01 0.04 0.32 -0.75 4.29 3.91 2dayA19 GLU 18 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.14 2dayA19 GLU 18 HB3 0.00 -0.01 0.00 -0.04 1.99 1.95 2dayA19 GLU 18 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2dayA19 GLU 18 HG3 0.01 0.23 0.08 -0.04 2.34 2.63 2dayA19 VAL 19 H -0.01 0.35 -0.32 -0.55 8.24 7.71 2dayA19 VAL 19 HA -0.03 0.07 0.49 -0.75 4.13 3.90 2dayA19 VAL 19 HB -0.03 0.07 0.13 -0.04 2.12 2.25 2dayA19 VAL 19 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.83 2dayA19 VAL 19 HG23 -0.03 0.02 0.07 -0.04 0.95 0.96 2dayA19 LEU 20 H 0.02 0.41 -0.14 -0.55 8.37 8.12 2dayA19 LEU 20 HA 0.03 0.03 0.42 -0.75 4.35 4.07 2dayA19 LEU 20 HB2 0.10 0.07 0.14 -0.04 1.64 1.91 2dayA19 LEU 20 HB3 0.27 0.00 -0.07 -0.04 1.64 1.81 2dayA19 LEU 20 HG 0.09 0.09 -0.15 -0.04 1.64 1.63 2dayA19 LEU 20 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 2dayA19 LEU 20 HD23 0.37 -0.02 -0.09 -0.04 0.89 1.11 2dayA19 GLU 21 H 0.05 0.68 0.02 -0.55 8.60 8.81 2dayA19 GLU 21 HA 0.06 0.13 0.07 -0.75 4.29 3.80 2dayA19 GLU 21 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 2dayA19 GLU 21 HB3 0.02 -0.00 -0.09 -0.04 1.99 1.87 2dayA19 GLU 21 HG2 0.04 -0.06 -0.00 -0.04 2.34 2.28 2dayA19 GLU 21 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.23 2dayA19 SER 22 H -0.01 0.28 -0.57 -0.55 8.46 7.60 2dayA19 SER 22 HA -0.02 -0.03 0.32 -0.75 4.49 4.01 2dayA19 SER 22 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2dayA19 SER 22 HB3 -0.05 0.19 0.08 -0.04 3.93 4.10 2dayA19 ILE 23 H -0.13 0.47 -0.24 -0.55 8.25 7.80 2dayA19 ILE 23 HA -0.15 0.06 0.70 -0.75 4.18 4.04 2dayA19 ILE 23 HB -0.69 0.01 0.19 -0.04 1.89 1.37 2dayA19 ILE 23 HG12 -0.14 -0.04 0.02 -0.04 1.49 1.29 2dayA19 ILE 23 HG13 -0.14 0.04 0.03 -0.04 1.21 1.10 2dayA19 ILE 23 HG23 -0.48 -0.03 -0.09 -0.04 0.93 0.29 2dayA19 ILE 23 HD13 -0.10 -0.02 0.00 -0.04 0.88 0.72 2dayA19 TYR 24 H -0.24 0.59 -0.00 -0.55 8.29 8.09 2dayA19 TYR 24 HA 0.00 0.08 0.68 -0.75 4.56 4.57 2dayA19 TYR 24 HB2 0.00 0.03 -0.04 -0.04 3.06 3.01 2dayA19 TYR 24 HB3 -0.01 -0.08 0.02 -0.04 2.98 2.87 2dayA19 TYR 24 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.99 2dayA19 TYR 24 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2dayA19 LEU 25 H 0.02 0.27 -0.74 -0.55 8.37 7.38 2dayA19 LEU 25 HA 0.03 0.04 0.37 -0.75 4.35 4.04 2dayA19 LEU 25 HB2 0.02 -0.20 0.14 -0.04 1.64 1.56 2dayA19 LEU 25 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 2dayA19 LEU 25 HG -0.01 0.29 0.00 -0.04 1.64 1.89 2dayA19 LEU 25 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 2dayA19 LEU 25 HD23 0.00 -0.06 -0.14 -0.04 0.89 0.65 2dayA19 ASP 26 H 0.04 0.01 -0.07 -0.55 8.40 7.84 2dayA19 ASP 26 HA 0.03 0.21 0.74 -0.75 4.63 4.85 2dayA19 ASP 26 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 2dayA19 ASP 26 HB3 0.03 -0.06 0.11 -0.04 2.70 2.73 2dayA19 GLU 27 H 0.07 -0.01 -0.03 -0.55 8.60 8.08 2dayA19 GLU 27 HA 0.03 -0.00 0.34 -0.75 4.29 3.90 2dayA19 GLU 27 HB2 0.17 -0.03 0.05 -0.04 2.09 2.24 2dayA19 GLU 27 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2dayA19 GLU 27 HG2 0.08 -0.09 0.13 -0.04 2.34 2.42 2dayA19 GLU 27 HG3 0.14 0.05 0.06 -0.04 2.34 2.55 2dayA19 LEU 28 H 0.09 0.38 -0.64 -0.55 8.37 7.66 2dayA19 LEU 28 HA -0.00 0.13 1.06 -0.75 4.35 4.78 2dayA19 LEU 28 HB2 -0.13 -0.07 -0.01 -0.04 1.64 1.39 2dayA19 LEU 28 HB3 0.07 -0.05 -0.00 -0.04 1.64 1.61 2dayA19 LEU 28 HG -0.02 0.23 0.04 -0.04 1.64 1.85 2dayA19 LEU 28 HD13 -0.09 -0.05 -0.13 -0.04 0.93 0.62 2dayA19 LEU 28 HD23 0.07 -0.04 -0.44 -0.04 0.89 0.44 2dayA19 GLN 29 H 0.04 0.59 0.35 -0.55 8.47 8.90 2dayA19 GLN 29 HA 0.03 0.26 1.04 -0.75 4.36 4.94 2dayA19 GLN 29 HB2 0.16 -0.07 0.09 -0.04 2.15 2.29 2dayA19 GLN 29 HB3 0.10 -0.02 -0.02 -0.04 2.02 2.03 2dayA19 GLN 29 HG2 0.04 -0.03 0.06 -0.04 2.40 2.43 2dayA19 GLN 29 HG3 0.04 0.25 -0.14 -0.04 2.39 2.50 2dayA19 GLN 29 HE21 0.05 0.18 -0.14 -0.04 6.97 7.02 2dayA19 GLN 29 HE22 0.02 -0.08 -0.06 -0.04 7.69 7.53 2dayA19 VAL 30 H -0.02 0.24 0.22 -0.55 8.24 8.13 2dayA19 VAL 30 HA -0.11 0.18 1.11 -0.75 4.13 4.55 2dayA19 VAL 30 HB -0.02 0.01 0.10 -0.04 2.12 2.17 2dayA19 VAL 30 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 2dayA19 VAL 30 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2dayA19 ILE 31 H -0.21 0.65 0.34 -0.55 8.25 8.47 2dayA19 ILE 31 HA -0.25 0.13 1.00 -0.75 4.18 4.30 2dayA19 ILE 31 HB -0.22 0.01 0.21 -0.04 1.89 1.84 2dayA19 ILE 31 HG12 -0.06 0.13 -0.25 -0.04 1.49 1.26 2dayA19 ILE 31 HG13 -0.16 -0.01 -0.30 -0.04 1.21 0.70 2dayA19 ILE 31 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.60 2dayA19 ILE 31 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.89 2dayA19 LYS 32 H -0.56 0.19 0.14 -0.55 8.42 7.63 2dayA19 LYS 32 HA -2.12 0.08 0.88 -0.75 4.32 2.40 2dayA19 LYS 32 HB2 -1.29 0.11 0.09 -0.04 1.87 0.73 2dayA19 LYS 32 HB3 -2.63 -0.06 0.05 -0.04 1.79 -0.89 2dayA19 LYS 32 HG2 -0.51 -0.04 0.12 -0.04 1.46 0.99 2dayA19 LYS 32 HG3 -0.41 0.06 0.10 -0.04 1.46 1.17 2dayA19 LYS 32 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.53 2dayA19 LYS 32 HD3 -0.14 0.04 0.02 -0.04 1.68 1.57 2dayA19 LYS 32 HE2 0.07 -0.00 0.01 -0.04 2.99 3.03 2dayA19 LYS 32 HE3 -0.32 -0.04 0.01 -0.04 2.99 2.59 2dayA19 GLY 33 H -0.65 0.20 0.14 -0.55 8.43 7.57 2dayA19 GLY 33 HA2 -0.12 0.06 0.36 -0.51 4.01 3.79 2dayA19 GLY 33 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 2dayA19 ASN 34 H -0.01 0.12 0.07 -0.55 8.53 8.17 2dayA19 ASN 34 HA -0.01 0.20 0.58 -0.75 4.76 4.77 2dayA19 ASN 34 HB2 -0.01 0.00 0.13 -0.04 2.88 2.97 2dayA19 ASN 34 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 2dayA19 ASN 34 HD21 0.01 -0.01 0.06 -0.04 7.03 7.04 2dayA19 ASN 34 HD22 0.02 -0.01 0.17 -0.04 7.74 7.88 2dayA19 GLY 35 H 0.10 0.43 -0.92 -0.55 8.43 7.49 2dayA19 GLY 35 HA2 0.11 0.07 0.26 -0.51 4.01 3.93 2dayA19 GLY 35 HA3 0.08 -0.03 0.49 -0.51 4.01 4.05 2dayA19 ARG 36 H 0.09 0.00 0.14 -0.55 8.46 8.14 2dayA19 ARG 36 HA 0.31 0.31 0.94 -0.75 4.34 5.15 2dayA19 ARG 36 HB2 0.07 0.02 -0.04 -0.04 1.90 1.91 2dayA19 ARG 36 HB3 -0.02 -0.08 0.09 -0.04 1.80 1.75 2dayA19 ARG 36 HG2 -0.46 0.06 0.02 -0.04 1.67 1.24 2dayA19 ARG 36 HG3 -0.21 -0.02 -0.06 -0.04 1.67 1.34 2dayA19 ARG 36 HD2 -0.17 -0.08 -0.25 -0.04 3.22 2.68 2dayA19 ARG 36 HD3 -0.34 0.05 -0.55 -0.04 3.22 2.34 2dayA19 THR 37 H 0.02 -0.03 0.14 -0.55 8.28 7.86 2dayA19 THR 37 HA -0.05 0.07 0.32 -0.75 4.39 3.98 2dayA19 THR 37 HB 0.00 0.04 0.01 -0.04 4.32 4.33 2dayA19 THR 37 HG23 -0.02 0.00 0.06 -0.04 1.22 1.22 2dayA19 SER 38 H 0.10 -0.14 -0.59 -0.55 8.46 7.30 2dayA19 SER 38 HA 0.09 0.11 0.54 -0.75 4.49 4.48 2dayA19 SER 38 HB2 0.09 0.10 -0.01 -0.04 3.95 4.10 2dayA19 SER 38 HB3 0.07 -0.06 -0.04 -0.04 3.93 3.85 2dayA19 PRO 39 HA 0.35 0.24 0.42 -0.51 4.44 4.94 2dayA19 PRO 39 HB2 0.16 0.03 -0.15 -0.04 2.28 2.28 2dayA19 PRO 39 HB3 0.15 -0.13 -0.00 -0.04 2.02 2.00 2dayA19 PRO 39 HG2 0.10 0.00 -0.07 -0.04 2.03 2.02 2dayA19 PRO 39 HG3 0.09 -0.00 -0.00 -0.04 2.03 2.07 2dayA19 PRO 39 HD2 0.10 0.01 0.17 -0.04 3.68 3.91 2dayA19 PRO 39 HD3 0.09 0.16 0.21 -0.04 3.65 4.07 2dayA19 TRP 40 H 0.35 0.59 0.35 -0.55 7.97 8.71 2dayA19 TRP 40 HA -0.03 0.18 1.07 -0.75 4.62 5.08 2dayA19 TRP 40 HB2 -0.19 -0.05 0.18 -0.04 3.23 3.13 2dayA19 TRP 40 HB3 -0.19 0.02 -0.00 -0.04 3.23 3.02 2dayA19 TRP 40 HD1 0.18 0.12 -0.48 -0.04 7.22 7.01 2dayA19 TRP 40 HE1 0.26 0.18 0.06 -0.04 10.20 10.66 2dayA19 TRP 40 HE3 -0.28 -0.01 -0.13 -0.04 7.59 7.14 2dayA19 TRP 40 HZ2 -0.04 0.06 0.03 -0.04 7.44 7.45 2dayA19 TRP 40 HZ3 -0.21 -0.02 -0.06 -0.04 7.13 6.79 2dayA19 TRP 40 HH2 -0.15 0.02 0.01 -0.04 7.19 7.04 2dayA19 GLU 41 H -0.10 0.63 0.36 -0.55 8.60 8.94 2dayA19 GLU 41 HA -0.08 0.35 1.13 -0.75 4.29 4.94 2dayA19 GLU 41 HB2 -0.06 -0.02 -0.02 -0.04 2.09 1.95 2dayA19 GLU 41 HB3 -0.23 -0.04 0.05 -0.04 1.99 1.73 2dayA19 GLU 41 HG2 -0.32 -0.02 -0.13 -0.04 2.34 1.83 2dayA19 GLU 41 HG3 -0.06 0.09 -0.00 -0.04 2.34 2.33 2dayA19 ILE 42 H -0.24 0.58 0.39 -0.55 8.25 8.43 2dayA19 ILE 42 HA -0.38 0.22 1.09 -0.75 4.18 4.36 2dayA19 ILE 42 HB -0.09 -0.08 0.11 -0.04 1.89 1.79 2dayA19 ILE 42 HG12 -0.05 -0.02 0.05 -0.04 1.49 1.44 2dayA19 ILE 42 HG13 -0.05 -0.07 -0.65 -0.04 1.21 0.40 2dayA19 ILE 42 HG23 -0.07 0.04 -0.10 -0.04 0.93 0.76 2dayA19 ILE 42 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 2dayA19 TYR 43 H -0.21 0.62 0.38 -0.55 8.29 8.53 2dayA19 TYR 43 HA -0.02 0.36 1.10 -0.75 4.56 5.25 2dayA19 TYR 43 HB2 -0.02 -0.01 0.04 -0.04 3.06 3.03 2dayA19 TYR 43 HB3 -0.02 -0.03 0.02 -0.04 2.98 2.90 2dayA19 TYR 43 HD2 -0.01 0.04 -0.12 -0.04 7.15 7.01 2dayA19 TYR 43 HE2 -0.01 0.00 -0.14 -0.04 6.85 6.65 2dayA19 ILE 44 H 0.07 0.23 0.18 -0.55 8.25 8.17 2dayA19 ILE 44 HA -0.05 0.24 0.73 -0.75 4.18 4.34 2dayA19 ILE 44 HB -0.11 0.09 0.01 -0.04 1.89 1.84 2dayA19 ILE 44 HG12 -0.25 -0.08 -0.34 -0.04 1.49 0.78 2dayA19 ILE 44 HG13 -0.20 0.20 -0.07 -0.04 1.21 1.10 2dayA19 ILE 44 HG23 -0.10 0.04 -0.00 -0.04 0.93 0.83 2dayA19 ILE 44 HD13 -0.39 -0.03 -0.12 -0.04 0.88 0.29 2dayA19 THR 45 H -0.09 0.35 0.24 -0.55 8.28 8.24 2dayA19 THR 45 HA -0.24 0.16 0.94 -0.75 4.39 4.50 2dayA19 THR 45 HB 0.03 -0.00 0.21 -0.04 4.32 4.52 2dayA19 THR 45 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 2dayA19 LEU 46 H -0.65 0.29 0.40 -0.55 8.37 7.86 2dayA19 LEU 46 HA -0.61 0.14 0.80 -0.75 4.35 3.93 2dayA19 LEU 46 HB2 -0.81 -0.04 0.05 -0.04 1.64 0.79 2dayA19 LEU 46 HB3 -0.30 0.06 -0.04 -0.04 1.64 1.32 2dayA19 LEU 46 HG -0.37 0.05 -0.09 -0.04 1.64 1.20 2dayA19 LEU 46 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.71 2dayA19 LEU 46 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.48 2dayA19 HIS 47 H -0.38 0.19 0.21 -0.55 8.41 7.89 2dayA19 HIS 47 HA -0.10 0.30 0.96 -0.75 4.63 5.04 2dayA19 HIS 47 HB2 -0.05 -0.08 0.03 -0.04 3.26 3.12 2dayA19 HIS 47 HB3 -0.07 0.08 0.16 -0.04 3.20 3.33 2dayA19 HIS 47 HD2 -0.05 -0.03 0.00 -0.04 6.97 6.85 2dayA19 HIS 47 HE1 -0.10 -0.03 -0.10 -0.04 7.75 7.47 2dayA19 PRO 48 HA 0.04 0.13 0.39 -0.51 4.44 4.49 2dayA19 PRO 48 HB2 0.05 -0.09 0.03 -0.04 2.28 2.23 2dayA19 PRO 48 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2dayA19 PRO 48 HG2 0.05 -0.10 0.15 -0.04 2.03 2.09 2dayA19 PRO 48 HG3 0.06 0.12 0.08 -0.04 2.03 2.24 2dayA19 PRO 48 HD2 0.07 0.06 0.29 -0.04 3.68 4.06 2dayA19 PRO 48 HD3 0.06 0.38 0.26 -0.04 3.65 4.30 2dayA19 ALA 49 H 0.08 0.11 -0.22 -0.55 8.40 7.82 2dayA19 ALA 49 HA 0.04 -0.00 0.27 -0.75 4.34 3.90 2dayA19 ALA 49 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 2dayA19 THR 50 H 0.04 -0.13 -0.77 -0.55 8.28 6.88 2dayA19 THR 50 HA 0.02 0.19 0.86 -0.75 4.39 4.71 2dayA19 THR 50 HB 0.03 0.18 0.04 -0.04 4.32 4.52 2dayA19 THR 50 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2dayA19 ALA 51 H 0.03 -0.07 0.00 -0.55 8.40 7.82 2dayA19 ALA 51 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2dayA19 ALA 51 HB3 0.04 0.06 0.04 -0.04 1.41 1.51 2dayA19 GLU 52 H 0.02 0.16 0.09 -0.55 8.60 8.32 2dayA19 GLU 52 HA 0.01 0.19 0.87 -0.75 4.29 4.61 2dayA19 GLU 52 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 2dayA19 GLU 52 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2dayA19 GLU 52 HG2 0.01 0.06 -0.09 -0.04 2.34 2.29 2dayA19 GLU 52 HG3 0.01 0.10 -0.03 -0.04 2.34 2.38 2dayA19 ASP 53 H 0.01 0.28 -0.05 -0.55 8.40 8.09 2dayA19 ASP 53 HA 0.01 0.02 0.23 -0.75 4.63 4.14 2dayA19 ASP 53 HB2 0.01 0.08 -0.31 -0.04 2.71 2.45 2dayA19 ASP 53 HB3 0.00 -0.02 0.22 -0.04 2.70 2.86 2dayA19 GLN 54 H 0.01 0.11 -0.56 -0.55 8.47 7.49 2dayA19 GLN 54 HA 0.00 0.09 0.80 -0.75 4.36 4.50 2dayA19 GLN 54 HB2 0.01 0.19 -0.19 -0.04 2.15 2.12 2dayA19 GLN 54 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 2dayA19 GLN 54 HG2 0.00 -0.08 -0.19 -0.04 2.40 2.09 2dayA19 GLN 54 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2dayA19 GLN 54 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2dayA19 GLN 54 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2dayA19 ASP 55 H -0.00 0.15 0.02 -0.55 8.40 8.02 2dayA19 ASP 55 HA 0.01 0.06 0.28 -0.75 4.63 4.23 2dayA19 ASP 55 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.68 2dayA19 ASP 55 HB3 -0.07 0.01 -0.03 -0.04 2.70 2.57 2dayA19 SER 56 H -0.02 -0.02 -0.20 -0.55 8.46 7.68 2dayA19 SER 56 HA -0.04 -0.07 0.32 -0.75 4.49 3.95 2dayA19 SER 56 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 2dayA19 SER 56 HB3 0.00 0.06 -0.08 -0.04 3.93 3.88 2dayA19 GLN 57 H 0.04 0.04 0.20 -0.55 8.47 8.20 2dayA19 GLN 57 HA 0.09 -0.04 0.42 -0.75 4.36 4.07 2dayA19 GLN 57 HB2 0.05 0.30 0.22 -0.04 2.15 2.68 2dayA19 GLN 57 HB3 0.06 0.00 0.23 -0.04 2.02 2.27 2dayA19 GLN 57 HG2 0.03 -0.18 -0.25 -0.04 2.40 1.96 2dayA19 GLN 57 HG3 0.03 0.05 -0.13 -0.04 2.39 2.29 2dayA19 GLN 57 HE21 0.04 -0.09 0.10 -0.04 6.97 6.98 2dayA19 GLN 57 HE22 0.03 0.00 0.06 -0.04 7.69 7.75 2dayA19 TYR 58 H 0.27 -0.03 -0.01 -0.55 8.29 7.97 2dayA19 TYR 58 HA -0.00 0.18 0.65 -0.75 4.56 4.63 2dayA19 TYR 58 HB2 -0.03 -0.02 0.12 -0.04 3.06 3.09 2dayA19 TYR 58 HB3 -0.01 0.24 0.07 -0.04 2.98 3.24 2dayA19 TYR 58 HD2 -0.01 -0.05 -0.14 -0.04 7.15 6.92 2dayA19 TYR 58 HE2 -0.00 -0.04 -0.09 -0.04 6.85 6.68 2dayA19 VAL 59 H 0.21 -0.09 -0.46 -0.55 8.24 7.35 2dayA19 VAL 59 HA 0.01 -0.05 0.39 -0.75 4.13 3.73 2dayA19 VAL 59 HB 0.07 -0.09 -0.05 -0.04 2.12 2.02 2dayA19 VAL 59 HG13 0.11 0.01 0.03 -0.04 0.97 1.09 2dayA19 VAL 59 HG23 0.07 0.03 -0.12 -0.04 0.95 0.89 2dayA19 CYS 60 H -0.11 0.47 0.41 -0.55 8.50 8.72 2dayA19 CYS 60 HA -0.00 0.14 0.81 -0.75 4.58 4.76 2dayA19 CYS 60 HB2 -0.35 -0.09 0.07 -0.04 2.97 2.56 2dayA19 CYS 60 HB3 -0.10 -0.02 0.09 -0.04 2.97 2.90 2dayA19 PHE 61 H -0.20 0.43 0.33 -0.55 8.34 8.34 2dayA19 PHE 61 HA -0.03 0.27 0.84 -0.75 4.62 4.95 2dayA19 PHE 61 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.09 2dayA19 PHE 61 HB3 -0.02 -0.04 -0.21 -0.04 3.06 2.75 2dayA19 PHE 61 HD2 -0.01 0.03 -0.31 -0.04 7.28 6.94 2dayA19 PHE 61 HE2 -0.02 0.04 -0.16 -0.04 7.38 7.20 2dayA19 PHE 61 HZ -0.03 0.05 -0.07 -0.04 7.32 7.22 2dayA19 THR 62 H 0.26 0.43 0.17 -0.55 8.28 8.59 2dayA19 THR 62 HA -0.12 0.17 0.97 -0.75 4.39 4.66 2dayA19 THR 62 HB 0.05 0.13 0.17 -0.04 4.32 4.63 2dayA19 THR 62 HG23 0.03 -0.04 -0.20 -0.04 1.22 0.97 2dayA19 LEU 63 H -0.11 0.74 0.33 -0.55 8.37 8.79 2dayA19 LEU 63 HA 0.32 0.10 0.79 -0.75 4.35 4.81 2dayA19 LEU 63 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 2dayA19 LEU 63 HB3 -0.01 -0.01 0.21 -0.04 1.64 1.79 2dayA19 LEU 63 HG 0.20 0.05 0.01 -0.04 1.64 1.85 2dayA19 LEU 63 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 2dayA19 LEU 63 HD23 0.03 -0.00 -0.29 -0.04 0.89 0.59 2dayA19 VAL 64 H 0.14 0.70 0.42 -0.55 8.24 8.95 2dayA19 VAL 64 HA 0.14 0.35 1.09 -0.75 4.13 4.96 2dayA19 VAL 64 HB 0.11 -0.08 -0.02 -0.04 2.12 2.09 2dayA19 VAL 64 HG13 0.21 -0.00 -0.17 -0.04 0.97 0.97 2dayA19 VAL 64 HG23 0.20 0.00 -0.19 -0.04 0.95 0.93 2dayA19 LEU 65 H -0.03 0.78 0.39 -0.55 8.37 8.96 2dayA19 LEU 65 HA 0.02 0.22 0.95 -0.75 4.35 4.79 2dayA19 LEU 65 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.67 2dayA19 LEU 65 HB3 -0.00 -0.05 -0.09 -0.04 1.64 1.46 2dayA19 LEU 65 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 2dayA19 LEU 65 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2dayA19 LEU 65 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 2dayA19 GLN 66 H 0.03 0.62 0.11 -0.55 8.47 8.70 2dayA19 GLN 66 HA 0.04 0.39 1.11 -0.75 4.36 5.14 2dayA19 GLN 66 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 2dayA19 GLN 66 HB3 0.06 -0.07 0.04 -0.04 2.02 2.01 2dayA19 GLN 66 HG2 0.05 -0.05 -0.08 -0.04 2.40 2.27 2dayA19 GLN 66 HG3 0.04 0.06 -0.08 -0.04 2.39 2.37 2dayA19 GLN 66 HE21 0.06 -0.02 -0.13 -0.04 6.97 6.84 2dayA19 GLN 66 HE22 0.08 -0.02 -0.17 -0.04 7.69 7.53 2dayA19 VAL 67 H 0.06 0.63 0.22 -0.55 8.24 8.60 2dayA19 VAL 67 HA 0.08 0.06 0.69 -0.75 4.13 4.21 2dayA19 VAL 67 HB -0.09 -0.07 0.25 -0.04 2.12 2.17 2dayA19 VAL 67 HG13 -0.49 0.03 -0.01 -0.04 0.97 0.45 2dayA19 VAL 67 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.68 2dayA19 PRO 68 HA 0.13 0.11 0.40 -0.51 4.44 4.57 2dayA19 PRO 68 HB2 0.09 -0.21 0.15 -0.04 2.28 2.27 2dayA19 PRO 68 HB3 0.09 0.09 0.14 -0.04 2.02 2.30 2dayA19 PRO 68 HG2 0.20 -0.17 -0.11 -0.04 2.03 1.91 2dayA19 PRO 68 HG3 0.12 0.20 -0.04 -0.04 2.03 2.26 2dayA19 PRO 68 HD2 0.24 0.07 0.13 -0.04 3.68 4.07 2dayA19 PRO 68 HD3 0.13 0.27 0.40 -0.04 3.65 4.40 2dayA19 ALA 69 H 0.05 0.09 0.15 -0.55 8.40 8.14 2dayA19 ALA 69 HA -0.19 0.26 0.51 -0.75 4.34 4.16 2dayA19 ALA 69 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 2dayA19 GLU 70 H 0.01 -0.01 -0.01 -0.55 8.60 8.04 2dayA19 GLU 70 HA -0.11 0.10 0.34 -0.75 4.29 3.86 2dayA19 GLU 70 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 2dayA19 GLU 70 HB3 0.07 -0.03 -0.20 -0.04 1.99 1.78 2dayA19 GLU 70 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2dayA19 GLU 70 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2dayA19 TYR 71 H 0.21 0.01 -0.43 -0.55 8.29 7.53 2dayA19 TYR 71 HA 0.13 -0.00 0.06 -0.75 4.56 3.99 2dayA19 TYR 71 HB2 0.14 0.08 0.00 -0.04 3.06 3.24 2dayA19 TYR 71 HB3 0.35 0.15 -0.13 -0.04 2.98 3.32 2dayA19 TYR 71 HD2 0.26 0.07 -0.28 -0.04 7.15 7.16 2dayA19 TYR 71 HE2 -0.01 -0.09 -0.02 -0.04 6.85 6.68 2dayA19 PRO 72 HA -1.53 0.13 0.29 -0.51 4.44 2.81 2dayA19 PRO 72 HB2 -0.29 -0.22 -0.08 -0.04 2.28 1.65 2dayA19 PRO 72 HB3 -0.58 0.02 -0.10 -0.04 2.02 1.32 2dayA19 PRO 72 HG2 0.04 0.05 0.08 -0.04 2.03 2.16 2dayA19 PRO 72 HG3 0.02 0.10 -0.08 -0.04 2.03 2.03 2dayA19 PRO 72 HD2 0.22 0.22 0.42 -0.04 3.68 4.50 2dayA19 PRO 72 HD3 0.36 -0.10 0.24 -0.04 3.65 4.11 2dayA19 HIS 73 H 0.28 0.37 -0.08 -0.55 8.41 8.43 2dayA19 HIS 73 HA -0.06 0.00 0.29 -0.75 4.63 4.10 2dayA19 HIS 73 HB2 -0.03 0.19 -0.09 -0.04 3.26 3.30 2dayA19 HIS 73 HB3 -0.03 -0.04 -0.04 -0.04 3.20 3.04 2dayA19 HIS 73 HD2 -0.04 -0.02 0.08 -0.04 6.97 6.95 2dayA19 HIS 73 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 2dayA19 GLU 74 H 0.09 -0.05 -1.17 -0.55 8.60 6.93 2dayA19 GLU 74 HA 0.04 0.18 0.93 -0.75 4.29 4.69 2dayA19 GLU 74 HB2 0.07 -0.01 -0.11 -0.04 2.09 2.00 2dayA19 GLU 74 HB3 0.11 -0.23 -0.04 -0.04 1.99 1.79 2dayA19 GLU 74 HG2 0.08 0.18 -0.12 -0.04 2.34 2.44 2dayA19 GLU 74 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 2dayA19 VAL 75 H 0.04 0.10 0.11 -0.55 8.24 7.94 2dayA19 VAL 75 HA 0.06 0.12 0.44 -0.75 4.13 4.00 2dayA19 VAL 75 HB 0.05 0.07 0.01 -0.04 2.12 2.21 2dayA19 VAL 75 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 2dayA19 VAL 75 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.92 2dayA19 PRO 76 HA 0.14 0.13 0.55 -0.51 4.44 4.75 2dayA19 PRO 76 HB2 0.07 -0.00 -0.23 -0.04 2.28 2.07 2dayA19 PRO 76 HB3 0.11 -0.04 -0.01 -0.04 2.02 2.04 2dayA19 PRO 76 HG2 0.10 0.04 0.04 -0.04 2.03 2.16 2dayA19 PRO 76 HG3 0.21 -0.06 0.03 -0.04 2.03 2.17 2dayA19 PRO 76 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 2dayA19 PRO 76 HD3 0.34 0.15 0.21 -0.04 3.65 4.31 2dayA19 GLN 77 H 0.08 0.51 0.36 -0.55 8.47 8.87 2dayA19 GLN 77 HA 0.04 0.01 0.46 -0.75 4.36 4.13 2dayA19 GLN 77 HB2 0.05 0.03 0.27 -0.04 2.15 2.46 2dayA19 GLN 77 HB3 0.03 0.02 -0.00 -0.04 2.02 2.03 2dayA19 GLN 77 HG2 0.04 0.01 0.07 -0.04 2.40 2.47 2dayA19 GLN 77 HG3 0.05 0.03 0.13 -0.04 2.39 2.56 2dayA19 GLN 77 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 2dayA19 GLN 77 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 2dayA19 ILE 78 H 0.03 0.12 0.25 -0.55 8.25 8.10 2dayA19 ILE 78 HA 0.03 0.13 0.78 -0.75 4.18 4.37 2dayA19 ILE 78 HB 0.01 -0.06 0.16 -0.04 1.89 1.96 2dayA19 ILE 78 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 2dayA19 ILE 78 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.08 2dayA19 ILE 78 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 2dayA19 ILE 78 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 2dayA19 SER 79 H 0.04 0.68 0.41 -0.55 8.46 9.04 2dayA19 SER 79 HA -0.01 0.10 0.79 -0.75 4.49 4.61 2dayA19 SER 79 HB2 0.05 0.07 -0.02 -0.04 3.95 4.01 2dayA19 SER 79 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 2dayA19 ILE 80 H -0.01 0.18 0.18 -0.55 8.25 8.05 2dayA19 ILE 80 HA 0.11 0.27 1.12 -0.75 4.18 4.93 2dayA19 ILE 80 HB -0.11 -0.05 0.03 -0.04 1.89 1.73 2dayA19 ILE 80 HG12 -0.22 0.06 -0.13 -0.04 1.49 1.16 2dayA19 ILE 80 HG13 -0.10 -0.06 -0.45 -0.04 1.21 0.56 2dayA19 ILE 80 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.60 2dayA19 ILE 80 HD13 -0.46 -0.01 -0.12 -0.04 0.88 0.24 2dayA19 ARG 81 H 0.15 0.71 0.33 -0.55 8.46 9.09 2dayA19 ARG 81 HA 0.03 0.14 0.94 -0.75 4.34 4.69 2dayA19 ARG 81 HB2 0.05 0.01 -0.15 -0.04 1.90 1.77 2dayA19 ARG 81 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2dayA19 ARG 81 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2dayA19 ARG 81 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 2dayA19 ARG 81 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2dayA19 ARG 81 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2dayA19 ASN 82 H 0.02 0.13 0.14 -0.55 8.53 8.28 2dayA19 ASN 82 HA 0.02 0.03 0.31 -0.75 4.76 4.37 2dayA19 ASN 82 HB2 -0.00 -0.04 -0.11 -0.04 2.88 2.69 2dayA19 ASN 82 HB3 0.02 0.10 0.18 -0.04 2.79 3.04 2dayA19 ASN 82 HD21 -0.01 0.01 0.03 -0.04 7.03 7.03 2dayA19 ASN 82 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 2dayA19 PRO 83 HA 0.12 0.06 0.41 -0.51 4.44 4.53 2dayA19 PRO 83 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.19 2dayA19 PRO 83 HB3 -0.07 0.02 -0.08 -0.04 2.02 1.85 2dayA19 PRO 83 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2dayA19 PRO 83 HG3 -0.02 0.06 -0.06 -0.04 2.03 1.97 2dayA19 PRO 83 HD2 0.02 0.05 0.10 -0.04 3.68 3.81 2dayA19 PRO 83 HD3 0.02 0.03 -0.28 -0.04 3.65 3.37 2dayA19 ARG 84 H 0.09 0.55 0.49 -0.55 8.46 9.03 2dayA19 ARG 84 HA 0.05 0.11 0.98 -0.75 4.34 4.73 2dayA19 ARG 84 HB2 0.04 0.03 0.00 -0.04 1.90 1.93 2dayA19 ARG 84 HB3 0.00 0.12 0.22 -0.04 1.80 2.10 2dayA19 ARG 84 HG2 0.14 -0.05 -0.06 -0.04 1.67 1.67 2dayA19 ARG 84 HG3 0.08 -0.02 0.06 -0.04 1.67 1.74 2dayA19 ARG 84 HD2 0.07 0.01 -0.01 -0.04 3.22 3.25 2dayA19 ARG 84 HD3 0.14 0.03 -0.01 -0.04 3.22 3.33 2dayA19 GLY 85 H 0.07 0.22 0.11 -0.55 8.43 8.28 2dayA19 GLY 85 HA2 0.12 -0.01 0.41 -0.51 4.01 4.01 2dayA19 GLY 85 HA3 0.09 0.09 0.88 -0.51 4.01 4.55 2dayA19 LEU 86 H 0.05 0.16 -0.64 -0.55 8.37 7.39 2dayA19 LEU 86 HA 0.03 0.15 0.67 -0.75 4.35 4.44 2dayA19 LEU 86 HB2 -0.03 0.01 -0.19 -0.04 1.64 1.39 2dayA19 LEU 86 HB3 -0.02 -0.10 -0.01 -0.04 1.64 1.46 2dayA19 LEU 86 HG 0.09 -0.02 -0.26 -0.04 1.64 1.41 2dayA19 LEU 86 HD13 0.04 0.02 -0.21 -0.04 0.93 0.73 2dayA19 LEU 86 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 2dayA19 SER 87 H 0.00 0.08 0.12 -0.55 8.46 8.11 2dayA19 SER 87 HA 0.01 0.32 0.86 -0.75 4.49 4.92 2dayA19 SER 87 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2dayA19 SER 87 HB3 0.01 0.10 0.00 -0.04 3.93 4.00 2dayA19 ASP 88 H 0.00 0.22 0.13 -0.55 8.40 8.21 2dayA19 ASP 88 HA 0.01 0.11 0.33 -0.75 4.63 4.33 2dayA19 ASP 88 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2dayA19 ASP 88 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 2dayA19 GLU 89 H 0.01 0.05 -0.24 -0.55 8.60 7.87 2dayA19 GLU 89 HA 0.00 0.10 0.33 -0.75 4.29 3.98 2dayA19 GLU 89 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 2dayA19 GLU 89 HB3 0.00 -0.12 0.06 -0.04 1.99 1.89 2dayA19 GLU 89 HG2 -0.00 0.04 -0.24 -0.04 2.34 2.10 2dayA19 GLU 89 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2dayA19 GLN 90 H -0.00 0.00 -0.13 -0.55 8.47 7.80 2dayA19 GLN 90 HA -0.00 0.09 0.31 -0.75 4.36 4.00 2dayA19 GLN 90 HB2 -0.02 -0.16 0.13 -0.04 2.15 2.05 2dayA19 GLN 90 HB3 -0.03 0.11 -0.07 -0.04 2.02 1.99 2dayA19 GLN 90 HG2 0.01 -0.11 0.02 -0.04 2.40 2.27 2dayA19 GLN 90 HG3 0.01 0.05 -0.00 -0.04 2.39 2.41 2dayA19 GLN 90 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 2dayA19 GLN 90 HE22 0.02 0.19 -0.07 -0.04 7.69 7.80 2dayA19 ILE 91 H -0.04 0.59 -0.27 -0.55 8.25 7.98 2dayA19 ILE 91 HA -0.20 0.02 0.26 -0.75 4.18 3.50 2dayA19 ILE 91 HB -0.03 0.07 0.08 -0.04 1.89 1.97 2dayA19 ILE 91 HG12 -0.15 -0.02 -0.16 -0.04 1.49 1.12 2dayA19 ILE 91 HG13 -0.08 0.01 -0.21 -0.04 1.21 0.88 2dayA19 ILE 91 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 2dayA19 ILE 91 HD13 -0.03 -0.04 -0.41 -0.04 0.88 0.35 2dayA19 HIS 92 H 0.07 0.71 0.00 -0.55 8.41 8.65 2dayA19 HIS 92 HA -0.04 -0.02 0.37 -0.75 4.63 4.20 2dayA19 HIS 92 HB2 -0.03 0.08 0.16 -0.04 3.26 3.43 2dayA19 HIS 92 HB3 -0.02 0.05 0.06 -0.04 3.20 3.25 2dayA19 HIS 92 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2dayA19 HIS 92 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 2dayA19 THR 93 H 0.06 0.54 -0.35 -0.55 8.28 7.99 2dayA19 THR 93 HA 0.07 -0.03 0.43 -0.75 4.39 4.11 2dayA19 THR 93 HB 0.01 0.15 0.17 -0.04 4.32 4.61 2dayA19 THR 93 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.09 2dayA19 ILE 94 H -0.04 0.77 0.07 -0.55 8.25 8.50 2dayA19 ILE 94 HA -0.00 -0.00 0.29 -0.75 4.18 3.71 2dayA19 ILE 94 HB -0.20 0.11 0.03 -0.04 1.89 1.79 2dayA19 ILE 94 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 2dayA19 ILE 94 HG13 -0.08 0.21 0.02 -0.04 1.21 1.32 2dayA19 ILE 94 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2dayA19 ILE 94 HD13 -0.32 -0.04 -0.16 -0.04 0.88 0.33 2dayA19 LEU 95 H -0.04 0.24 -1.12 -0.55 8.37 6.91 2dayA19 LEU 95 HA -0.03 0.06 0.59 -0.75 4.35 4.23 2dayA19 LEU 95 HB2 -0.12 0.18 0.24 -0.04 1.64 1.90 2dayA19 LEU 95 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 2dayA19 LEU 95 HG -0.12 0.13 -0.11 -0.04 1.64 1.50 2dayA19 LEU 95 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.60 2dayA19 LEU 95 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 2dayA19 GLN 96 H 0.02 0.52 0.24 -0.55 8.47 8.69 2dayA19 GLN 96 HA 0.04 -0.02 0.37 -0.75 4.36 4.00 2dayA19 GLN 96 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 2dayA19 GLN 96 HB3 0.11 -0.02 0.16 -0.04 2.02 2.22 2dayA19 GLN 96 HG2 0.14 -0.07 0.01 -0.04 2.40 2.45 2dayA19 GLN 96 HG3 0.09 0.22 0.39 -0.04 2.39 3.05 2dayA19 GLN 96 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 2dayA19 GLN 96 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 2dayA19 VAL 97 H 0.04 0.64 -0.50 -0.55 8.24 7.86 2dayA19 VAL 97 HA 0.08 0.01 0.39 -0.75 4.13 3.85 2dayA19 VAL 97 HB 0.03 0.07 -0.04 -0.04 2.12 2.14 2dayA19 VAL 97 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 2dayA19 VAL 97 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 2dayA19 LEU 98 H 0.03 0.39 -0.08 -0.55 8.37 8.17 2dayA19 LEU 98 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2dayA19 LEU 98 HB2 0.02 0.09 0.19 -0.04 1.64 1.90 2dayA19 LEU 98 HB3 0.02 -0.09 0.04 -0.04 1.64 1.56 2dayA19 LEU 98 HG 0.02 0.08 0.17 -0.04 1.64 1.87 2dayA19 LEU 98 HD13 0.04 -0.03 0.04 -0.04 0.93 0.94 2dayA19 LEU 98 HD23 0.01 -0.06 0.05 -0.04 0.89 0.85 2dayA19 GLY 99 H 0.03 0.71 -0.21 -0.55 8.43 8.42 2dayA19 GLY 99 HA2 0.03 -0.01 0.32 -0.51 4.01 3.85 2dayA19 GLY 99 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 2dayA19 HIS 100 H 0.13 0.47 -0.31 -0.55 8.41 8.16 2dayA19 HIS 100 HA 0.01 -0.00 0.48 -0.75 4.63 4.36 2dayA19 HIS 100 HB2 0.01 -0.04 0.11 -0.04 3.26 3.31 2dayA19 HIS 100 HB3 0.01 0.24 0.22 -0.04 3.20 3.63 2dayA19 HIS 100 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2dayA19 HIS 100 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2dayA19 VAL 101 H -0.09 0.45 -0.03 -0.55 8.24 8.01 2dayA19 VAL 101 HA -0.43 -0.01 0.32 -0.75 4.13 3.27 2dayA19 VAL 101 HB -0.06 0.12 0.10 -0.04 2.12 2.24 2dayA19 VAL 101 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.69 2dayA19 VAL 101 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.82 2dayA19 ALA 102 H -0.04 0.58 -0.44 -0.55 8.40 7.96 2dayA19 ALA 102 HA -0.01 -0.04 0.29 -0.75 4.34 3.82 2dayA19 ALA 102 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2dayA19 LYS 103 H -0.01 0.40 -0.10 -0.55 8.42 8.17 2dayA19 LYS 103 HA -0.02 0.00 0.44 -0.75 4.32 3.99 2dayA19 LYS 103 HB2 0.07 0.13 0.12 -0.04 1.87 2.15 2dayA19 LYS 103 HB3 0.03 -0.05 0.09 -0.04 1.79 1.81 2dayA19 LYS 103 HG2 0.02 -0.07 0.07 -0.04 1.46 1.45 2dayA19 LYS 103 HG3 0.04 0.17 0.17 -0.04 1.46 1.79 2dayA19 LYS 103 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 2dayA19 LYS 103 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 2dayA19 LYS 103 HE2 0.08 0.05 -0.03 -0.04 2.99 3.05 2dayA19 LYS 103 HE3 0.17 0.06 0.10 -0.04 2.99 3.28 2dayA19 ALA 104 H -0.11 0.39 -0.36 -0.55 8.40 7.77 2dayA19 ALA 104 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2dayA19 ALA 104 HB3 -0.17 -0.02 0.08 -0.04 1.41 1.26 2dayA19 GLY 105 H -0.05 0.30 -0.96 -0.55 8.43 7.17 2dayA19 GLY 105 HA2 -0.03 0.11 0.68 -0.51 4.01 4.26 2dayA19 GLY 105 HA3 -0.02 -0.08 0.31 -0.51 4.01 3.70 2dayA19 LEU 106 H -0.05 0.33 -0.01 -0.55 8.37 8.10 2dayA19 LEU 106 HA -0.13 0.10 0.54 -0.75 4.35 4.10 2dayA19 LEU 106 HB2 -0.06 0.11 0.16 -0.04 1.64 1.80 2dayA19 LEU 106 HB3 -0.10 -0.05 -0.04 -0.04 1.64 1.41 2dayA19 LEU 106 HG -0.05 0.11 -0.10 -0.04 1.64 1.56 2dayA19 LEU 106 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 2dayA19 LEU 106 HD23 -0.10 -0.07 -0.21 -0.04 0.89 0.47 2dayA19 GLY 107 H -0.17 0.16 -0.06 -0.55 8.43 7.81 2dayA19 GLY 107 HA2 -0.14 -0.05 0.30 -0.51 4.01 3.62 2dayA19 GLY 107 HA3 -0.10 0.17 0.54 -0.51 4.01 4.11 2dayA19 THR 108 H -0.09 0.35 -0.79 -0.55 8.28 7.20 2dayA19 THR 108 HA -0.02 0.06 0.69 -0.75 4.39 4.37 2dayA19 THR 108 HB -0.01 -0.12 0.09 -0.04 4.32 4.23 2dayA19 THR 108 HG23 -0.02 -0.02 -0.32 -0.04 1.22 0.82 2dayA19 ALA 109 H 0.02 0.10 0.09 -0.55 8.40 8.06 2dayA19 ALA 109 HA 0.14 -0.10 0.36 -0.75 4.34 3.99 2dayA19 ALA 109 HB3 0.03 0.00 0.07 -0.04 1.41 1.48 2dayA19 MET 110 H 0.18 -0.13 0.27 -0.55 8.47 8.24 2dayA19 MET 110 HA 0.07 0.24 0.93 -0.75 4.52 5.00 2dayA19 MET 110 HB2 0.05 -0.07 -0.00 -0.04 2.15 2.08 2dayA19 MET 110 HB3 0.01 0.46 0.05 -0.04 2.03 2.50 2dayA19 MET 110 HG2 0.01 0.12 0.08 -0.04 2.63 2.80 2dayA19 MET 110 HG3 0.24 -0.23 0.11 -0.04 2.56 2.64 2dayA19 MET 110 HE3 -0.18 0.06 -0.08 -0.04 2.10 1.86 2dayA19 LEU 111 H 0.15 -0.02 0.17 -0.55 8.37 8.12 2dayA19 LEU 111 HA 0.05 0.10 0.30 -0.75 4.35 4.05 2dayA19 LEU 111 HB2 0.07 -0.05 0.02 -0.04 1.64 1.64 2dayA19 LEU 111 HB3 0.02 0.10 -0.02 -0.04 1.64 1.70 2dayA19 LEU 111 HG 0.05 -0.13 0.14 -0.04 1.64 1.66 2dayA19 LEU 111 HD13 -0.12 0.02 -0.00 -0.04 0.93 0.79 2dayA19 LEU 111 HD23 -0.03 0.03 0.01 -0.04 0.89 0.86 2dayA19 TYR 112 H 0.19 -0.00 -0.49 -0.55 8.29 7.44 2dayA19 TYR 112 HA 0.08 0.06 0.31 -0.75 4.56 4.26 2dayA19 TYR 112 HB2 0.06 -0.03 -0.02 -0.04 3.06 3.03 2dayA19 TYR 112 HB3 0.04 -0.01 -0.03 -0.04 2.98 2.94 2dayA19 TYR 112 HD2 0.09 -0.01 -0.12 -0.04 7.15 7.07 2dayA19 TYR 112 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 2dayA19 GLU 113 H 0.20 0.11 -0.12 -0.55 8.60 8.24 2dayA19 GLU 113 HA 0.02 0.01 0.33 -0.75 4.29 3.89 2dayA19 GLU 113 HB2 0.10 -0.00 0.12 -0.04 2.09 2.26 2dayA19 GLU 113 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 2dayA19 GLU 113 HG2 -0.00 -0.01 -0.14 -0.04 2.34 2.15 2dayA19 GLU 113 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 2dayA19 LEU 114 H 0.02 0.54 -0.21 -0.55 8.37 8.17 2dayA19 LEU 114 HA -0.02 -0.00 0.25 -0.75 4.35 3.82 2dayA19 LEU 114 HB2 0.01 0.08 -0.01 -0.04 1.64 1.68 2dayA19 LEU 114 HB3 -0.00 -0.01 -0.10 -0.04 1.64 1.48 2dayA19 LEU 114 HG 0.01 0.02 -0.16 -0.04 1.64 1.48 2dayA19 LEU 114 HD13 0.06 -0.04 -0.16 -0.04 0.93 0.75 2dayA19 LEU 114 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2dayA19 ILE 115 H -0.08 0.53 -0.31 -0.55 8.25 7.84 2dayA19 ILE 115 HA -0.12 -0.02 0.37 -0.75 4.18 3.65 2dayA19 ILE 115 HB -0.28 0.13 0.21 -0.04 1.89 1.90 2dayA19 ILE 115 HG12 -0.21 -0.04 -0.03 -0.04 1.49 1.16 2dayA19 ILE 115 HG13 -0.11 0.12 0.08 -0.04 1.21 1.27 2dayA19 ILE 115 HG23 -0.41 -0.02 -0.16 -0.04 0.93 0.30 2dayA19 ILE 115 HD13 -0.15 -0.05 -0.15 -0.04 0.88 0.49 2dayA19 GLU 116 H -0.24 0.44 0.05 -0.55 8.60 8.31 2dayA19 GLU 116 HA -0.14 -0.04 0.33 -0.75 4.29 3.70 2dayA19 GLU 116 HB2 -0.10 0.15 0.11 -0.04 2.09 2.20 2dayA19 GLU 116 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.86 2dayA19 GLU 116 HG2 -0.44 0.05 0.10 -0.04 2.34 2.01 2dayA19 GLU 116 HG3 -0.26 -0.05 -0.02 -0.04 2.34 1.98 2dayA19 LYS 117 H -0.07 0.45 -0.64 -0.55 8.42 7.62 2dayA19 LYS 117 HA -0.02 -0.02 0.44 -0.75 4.32 3.96 2dayA19 LYS 117 HB2 -0.03 0.00 0.02 -0.04 1.87 1.83 2dayA19 LYS 117 HB3 -0.02 0.18 0.15 -0.04 1.79 2.05 2dayA19 LYS 117 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.27 2dayA19 LYS 117 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.21 2dayA19 LYS 117 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2dayA19 LYS 117 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2dayA19 LYS 117 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2dayA19 LYS 117 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 2dayA19 GLY 118 H -0.03 0.58 0.18 -0.55 8.43 8.61 2dayA19 GLY 118 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 2dayA19 GLY 118 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2dayA19 LYS 119 H -0.07 0.35 -0.39 -0.55 8.42 7.76 2dayA19 LYS 119 HA -0.05 0.01 0.43 -0.75 4.32 3.95 2dayA19 LYS 119 HB2 -0.07 0.14 0.13 -0.04 1.87 2.03 2dayA19 LYS 119 HB3 -0.05 0.03 0.00 -0.04 1.79 1.73 2dayA19 LYS 119 HG2 -0.17 -0.07 0.09 -0.04 1.46 1.27 2dayA19 LYS 119 HG3 -0.16 -0.01 -0.02 -0.04 1.46 1.23 2dayA19 LYS 119 HD2 -0.07 0.03 0.01 -0.04 1.69 1.61 2dayA19 LYS 119 HD3 -0.15 -0.03 0.01 -0.04 1.68 1.46 2dayA19 LYS 119 HE2 -0.18 -0.04 -0.12 -0.04 2.99 2.61 2dayA19 LYS 119 HE3 -0.10 0.08 0.00 -0.04 2.99 2.93 2dayA19 GLU 120 H -0.02 0.40 0.06 -0.55 8.60 8.49 2dayA19 GLU 120 HA 0.00 -0.02 0.38 -0.75 4.29 3.89 2dayA19 GLU 120 HB2 0.00 0.06 0.20 -0.04 2.09 2.31 2dayA19 GLU 120 HB3 0.01 -0.04 0.03 -0.04 1.99 1.94 2dayA19 GLU 120 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.31 2dayA19 GLU 120 HG3 -0.02 0.30 0.17 -0.04 2.34 2.75 2dayA19 ILE 121 H 0.02 0.63 -0.29 -0.55 8.25 8.06 2dayA19 ILE 121 HA 0.03 -0.06 0.28 -0.75 4.18 3.67 2dayA19 ILE 121 HB 0.06 0.22 0.09 -0.04 1.89 2.22 2dayA19 ILE 121 HG12 0.03 -0.10 -0.08 -0.04 1.49 1.30 2dayA19 ILE 121 HG13 0.02 0.20 -0.11 -0.04 1.21 1.28 2dayA19 ILE 121 HG23 0.03 -0.05 -0.15 -0.04 0.93 0.71 2dayA19 ILE 121 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 2dayA19 LEU 122 H 0.06 0.37 -0.18 -0.55 8.37 8.07 2dayA19 LEU 122 HA 0.06 -0.13 0.31 -0.75 4.35 3.84 2dayA19 LEU 122 HB2 0.04 0.26 0.11 -0.04 1.64 2.01 2dayA19 LEU 122 HB3 0.07 -0.14 -0.04 -0.04 1.64 1.48 2dayA19 LEU 122 HG 0.16 0.17 0.02 -0.04 1.64 1.94 2dayA19 LEU 122 HD13 0.03 -0.01 -0.42 -0.04 0.93 0.48 2dayA19 LEU 122 HD23 0.22 -0.03 -0.12 -0.04 0.89 0.91 2dayA19 SER 123 H 0.03 0.35 -0.10 -0.55 8.46 8.18 2dayA19 SER 123 HA 0.03 -0.09 0.48 -0.75 4.49 4.15 2dayA19 SER 123 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 2dayA19 SER 123 HB3 0.02 0.09 0.20 -0.04 3.93 4.20 2dayA19 GLY 124 H 0.02 0.12 0.29 -0.55 8.43 8.32 2dayA19 GLY 124 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 2dayA19 GLY 124 HA3 0.02 0.13 0.56 -0.51 4.01 4.22 2dayA19 PRO 125 HA 0.01 0.09 0.43 -0.51 4.44 4.47 2dayA19 PRO 125 HB2 0.01 -0.00 0.08 -0.04 2.28 2.33 2dayA19 PRO 125 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2dayA19 PRO 125 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 2dayA19 PRO 125 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2dayA19 PRO 125 HD2 0.01 0.15 0.23 -0.04 3.68 4.03 2dayA19 PRO 125 HD3 0.01 0.12 0.18 -0.04 3.65 3.93 2dayA19 SER 126 H 0.02 0.02 -0.78 -0.55 8.46 7.18 2dayA19 SER 126 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 2dayA19 SER 126 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.80 2dayA19 SER 126 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2dayA19 SER 127 H 0.01 0.18 0.19 -0.55 8.46 8.30 2dayA19 SER 127 HA 0.02 0.01 0.48 -0.75 4.49 4.24 2dayA19 SER 127 HB2 0.02 -0.10 0.06 -0.04 3.95 3.89 2dayA19 SER 127 HB3 0.02 0.27 -0.17 -0.04 3.93 4.00 2dayA19 GLY 128 H 0.02 0.13 0.07 -0.55 8.43 8.10 2dayA19 GLY 128 HA2 0.01 0.28 0.77 -0.51 4.01 4.56 2dayA19 GLY 128 HA3 0.01 -0.01 0.18 -0.51 4.01 3.67