============================================================================= 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 -0.940 19.724 1.186 -99.200 -91.000 TRP6 11 1.020 -0.705 19.600 -1.158 -99.200 -91.000 TYR 24 0.840 7.757 3.731 6.092 -99.200 -91.000 TRP 40 1.040 2.145 16.411 -3.803 -99.200 -91.000 TRP6 40 1.020 4.119 16.438 -2.511 -99.200 -91.000 TYR 43 0.840 4.063 5.451 -7.404 -99.200 -91.000 HIS 47 0.900 7.728 -7.449 3.690 -99.200 -91.000 TYR 58 0.840 5.546 -13.410 -5.693 -99.200 -91.000 PHE 61 1.000 -0.516 -4.302 -0.684 -99.200 -91.000 TYR 71 0.840 -2.994 14.519 3.365 -99.200 -91.000 HIS 73 0.900 -8.628 21.204 4.556 -99.200 -91.000 HIS 92 0.900 -13.731 -4.732 -3.467 -99.200 -91.000 HIS 100 0.900 -12.991 3.629 9.102 -99.200 -91.000 TYR 112 0.840 4.474 6.055 11.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA5 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 2dayA5 GLY 1 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 2dayA5 SER 2 H -0.01 0.15 0.11 -0.55 8.46 8.16 2dayA5 SER 2 HA -0.01 0.17 0.95 -0.75 4.49 4.86 2dayA5 SER 2 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 2dayA5 SER 2 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 2dayA5 SER 3 H -0.01 0.17 0.16 -0.55 8.46 8.23 2dayA5 SER 3 HA -0.02 0.19 0.87 -0.75 4.49 4.77 2dayA5 SER 3 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2dayA5 SER 3 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 2dayA5 GLY 4 H -0.03 0.17 0.03 -0.55 8.43 8.06 2dayA5 GLY 4 HA2 -0.01 0.13 0.73 -0.51 4.01 4.36 2dayA5 GLY 4 HA3 -0.04 0.06 0.28 -0.51 4.01 3.81 2dayA5 SER 5 H -0.01 0.13 0.06 -0.55 8.46 8.10 2dayA5 SER 5 HA -0.02 0.05 0.54 -0.75 4.49 4.30 2dayA5 SER 5 HB2 -0.01 0.05 0.00 -0.04 3.95 3.95 2dayA5 SER 5 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2dayA5 SER 6 H -0.03 0.18 0.24 -0.55 8.46 8.31 2dayA5 SER 6 HA 0.00 0.17 0.89 -0.75 4.49 4.80 2dayA5 SER 6 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.88 2dayA5 SER 6 HB3 -0.04 0.00 -0.03 -0.04 3.93 3.83 2dayA5 GLY 7 H 0.00 0.18 0.05 -0.55 8.43 8.11 2dayA5 GLY 7 HA2 -0.01 0.21 0.91 -0.51 4.01 4.61 2dayA5 GLY 7 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dayA5 GLU 8 H 0.01 0.13 0.15 -0.55 8.60 8.34 2dayA5 GLU 8 HA 0.01 0.14 0.82 -0.75 4.29 4.51 2dayA5 GLU 8 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 2dayA5 GLU 8 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2dayA5 GLU 8 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 2dayA5 GLU 8 HG3 0.02 0.07 -0.06 -0.04 2.34 2.32 2dayA5 GLU 9 H 0.01 0.14 0.16 -0.55 8.60 8.37 2dayA5 GLU 9 HA -0.03 0.15 0.41 -0.75 4.29 4.07 2dayA5 GLU 9 HB2 0.03 -0.04 0.23 -0.04 2.09 2.28 2dayA5 GLU 9 HB3 0.04 -0.07 0.07 -0.04 1.99 1.99 2dayA5 GLU 9 HG2 -0.03 0.04 0.07 -0.04 2.34 2.37 2dayA5 GLU 9 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 2dayA5 ASP 10 H 0.06 0.06 0.03 -0.55 8.40 8.01 2dayA5 ASP 10 HA 0.08 0.02 0.26 -0.75 4.63 4.25 2dayA5 ASP 10 HB2 0.04 -0.08 -0.14 -0.04 2.71 2.49 2dayA5 ASP 10 HB3 0.05 0.17 -0.11 -0.04 2.70 2.76 2dayA5 TRP 11 H 0.23 -0.10 -0.60 -0.55 7.97 6.96 2dayA5 TRP 11 HA -0.01 0.13 0.40 -0.75 4.62 4.39 2dayA5 TRP 11 HB2 -0.02 -0.01 0.08 -0.04 3.23 3.24 2dayA5 TRP 11 HB3 -0.08 -0.06 0.05 -0.04 3.23 3.11 2dayA5 TRP 11 HD1 0.04 -0.18 0.16 -0.04 7.22 7.19 2dayA5 TRP 11 HE1 0.14 0.08 -0.17 -0.04 10.20 10.20 2dayA5 TRP 11 HE3 0.00 -0.05 0.02 -0.04 7.59 7.53 2dayA5 TRP 11 HZ2 -0.16 0.35 0.06 -0.04 7.44 7.65 2dayA5 TRP 11 HZ3 0.22 -0.01 0.02 -0.04 7.13 7.32 2dayA5 TRP 11 HH2 0.03 0.01 -0.03 -0.04 7.19 7.17 2dayA5 VAL 12 H 0.38 0.22 0.27 -0.55 8.24 8.56 2dayA5 VAL 12 HA 0.04 0.15 0.60 -0.75 4.13 4.16 2dayA5 VAL 12 HB 0.07 0.17 0.18 -0.04 2.12 2.49 2dayA5 VAL 12 HG13 0.21 -0.02 -0.04 -0.04 0.97 1.07 2dayA5 VAL 12 HG23 0.02 -0.05 0.06 -0.04 0.95 0.95 2dayA5 LEU 13 H -0.11 0.16 -0.12 -0.55 8.37 7.76 2dayA5 LEU 13 HA -0.47 -0.02 0.35 -0.75 4.35 3.46 2dayA5 LEU 13 HB2 -1.30 0.03 0.03 -0.04 1.64 0.36 2dayA5 LEU 13 HB3 -2.39 0.06 0.06 -0.04 1.64 -0.67 2dayA5 LEU 13 HG -2.11 0.03 -0.35 -0.04 1.64 -0.83 2dayA5 LEU 13 HD13 -0.94 -0.03 -0.08 -0.04 0.93 -0.15 2dayA5 LEU 13 HD23 -3.06 0.03 -0.02 -0.04 0.89 -2.20 2dayA5 PRO 14 HA -0.44 0.04 0.36 -0.51 4.44 3.90 2dayA5 PRO 14 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.21 2dayA5 PRO 14 HB3 -0.34 0.02 0.04 -0.04 2.02 1.70 2dayA5 PRO 14 HG2 -0.12 0.27 -0.10 -0.04 2.03 2.04 2dayA5 PRO 14 HG3 -0.21 0.02 -0.02 -0.04 2.03 1.78 2dayA5 PRO 14 HD2 -0.65 -0.04 -0.55 -0.04 3.68 2.40 2dayA5 PRO 14 HD3 -2.04 0.14 0.01 -0.04 3.65 1.72 2dayA5 SER 15 H -0.20 0.18 -0.87 -0.55 8.46 7.03 2dayA5 SER 15 HA -0.03 0.11 0.57 -0.75 4.49 4.38 2dayA5 SER 15 HB2 -0.03 0.07 0.26 -0.04 3.95 4.20 2dayA5 SER 15 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 2dayA5 GLU 16 H -0.10 0.67 0.11 -0.55 8.60 8.74 2dayA5 GLU 16 HA -0.02 0.10 0.52 -0.75 4.29 4.14 2dayA5 GLU 16 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 2dayA5 GLU 16 HB3 -0.05 0.08 0.18 -0.04 1.99 2.17 2dayA5 GLU 16 HG2 0.04 -0.01 -0.28 -0.04 2.34 2.05 2dayA5 GLU 16 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2dayA5 VAL 17 H -0.12 0.50 -0.03 -0.55 8.24 8.05 2dayA5 VAL 17 HA 0.01 -0.02 0.31 -0.75 4.13 3.67 2dayA5 VAL 17 HB 0.00 0.08 0.01 -0.04 2.12 2.16 2dayA5 VAL 17 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 2dayA5 VAL 17 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.76 2dayA5 GLU 18 H -0.01 0.26 -0.56 -0.55 8.60 7.75 2dayA5 GLU 18 HA 0.02 0.02 0.29 -0.75 4.29 3.86 2dayA5 GLU 18 HB2 -0.00 0.17 0.04 -0.04 2.09 2.26 2dayA5 GLU 18 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 2dayA5 GLU 18 HG2 0.03 -0.07 0.04 -0.04 2.34 2.29 2dayA5 GLU 18 HG3 0.01 0.31 0.13 -0.04 2.34 2.74 2dayA5 VAL 19 H 0.00 0.40 -0.37 -0.55 8.24 7.72 2dayA5 VAL 19 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2dayA5 VAL 19 HB 0.00 0.06 0.17 -0.04 2.12 2.32 2dayA5 VAL 19 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 2dayA5 VAL 19 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2dayA5 LEU 20 H 0.04 0.49 -0.00 -0.55 8.37 8.35 2dayA5 LEU 20 HA 0.07 -0.01 0.34 -0.75 4.35 3.99 2dayA5 LEU 20 HB2 0.09 0.06 0.12 -0.04 1.64 1.87 2dayA5 LEU 20 HB3 0.25 0.02 -0.09 -0.04 1.64 1.79 2dayA5 LEU 20 HG 0.15 0.02 -0.10 -0.04 1.64 1.67 2dayA5 LEU 20 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2dayA5 LEU 20 HD23 0.40 -0.01 -0.09 -0.04 0.89 1.15 2dayA5 GLU 21 H 0.05 0.63 -0.09 -0.55 8.60 8.65 2dayA5 GLU 21 HA 0.07 0.12 0.04 -0.75 4.29 3.76 2dayA5 GLU 21 HB2 0.02 0.10 0.00 -0.04 2.09 2.18 2dayA5 GLU 21 HB3 0.02 -0.01 -0.11 -0.04 1.99 1.86 2dayA5 GLU 21 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.24 2dayA5 GLU 21 HG3 0.03 -0.06 -0.07 -0.04 2.34 2.19 2dayA5 SER 22 H -0.01 0.27 -0.54 -0.55 8.46 7.63 2dayA5 SER 22 HA -0.02 -0.03 0.33 -0.75 4.49 4.01 2dayA5 SER 22 HB2 -0.02 0.09 0.18 -0.04 3.95 4.16 2dayA5 SER 22 HB3 -0.04 0.07 0.08 -0.04 3.93 4.00 2dayA5 ILE 23 H -0.13 0.45 -0.22 -0.55 8.25 7.81 2dayA5 ILE 23 HA -0.15 0.07 0.70 -0.75 4.18 4.04 2dayA5 ILE 23 HB -0.74 0.01 0.18 -0.04 1.89 1.31 2dayA5 ILE 23 HG12 -0.12 -0.03 0.01 -0.04 1.49 1.30 2dayA5 ILE 23 HG13 -0.12 0.05 0.00 -0.04 1.21 1.09 2dayA5 ILE 23 HG23 -0.50 -0.03 -0.09 -0.04 0.93 0.28 2dayA5 ILE 23 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2dayA5 TYR 24 H -0.28 0.65 0.04 -0.55 8.29 8.15 2dayA5 TYR 24 HA -0.00 0.07 0.70 -0.75 4.56 4.57 2dayA5 TYR 24 HB2 -0.01 0.04 -0.02 -0.04 3.06 3.03 2dayA5 TYR 24 HB3 -0.02 -0.10 0.05 -0.04 2.98 2.87 2dayA5 TYR 24 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 2dayA5 TYR 24 HE2 -0.11 -0.02 -0.05 -0.04 6.85 6.63 2dayA5 LEU 25 H 0.02 0.29 -0.74 -0.55 8.37 7.39 2dayA5 LEU 25 HA 0.03 0.04 0.36 -0.75 4.35 4.03 2dayA5 LEU 25 HB2 0.02 -0.14 0.13 -0.04 1.64 1.60 2dayA5 LEU 25 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.54 2dayA5 LEU 25 HG -0.01 0.32 0.05 -0.04 1.64 1.96 2dayA5 LEU 25 HD13 -0.00 -0.03 0.06 -0.04 0.93 0.92 2dayA5 LEU 25 HD23 0.01 -0.06 -0.14 -0.04 0.89 0.65 2dayA5 ASP 26 H 0.05 -0.01 -0.12 -0.55 8.40 7.78 2dayA5 ASP 26 HA 0.04 0.22 0.78 -0.75 4.63 4.91 2dayA5 ASP 26 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 2dayA5 ASP 26 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 2dayA5 GLU 27 H 0.07 -0.01 -0.02 -0.55 8.60 8.10 2dayA5 GLU 27 HA 0.03 -0.00 0.35 -0.75 4.29 3.92 2dayA5 GLU 27 HB2 0.19 -0.03 0.08 -0.04 2.09 2.29 2dayA5 GLU 27 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2dayA5 GLU 27 HG2 0.08 0.02 0.09 -0.04 2.34 2.49 2dayA5 GLU 27 HG3 0.09 -0.08 0.13 -0.04 2.34 2.44 2dayA5 LEU 28 H 0.10 0.40 -0.55 -0.55 8.37 7.76 2dayA5 LEU 28 HA 0.00 0.19 1.17 -0.75 4.35 4.96 2dayA5 LEU 28 HB2 -0.13 -0.11 -0.02 -0.04 1.64 1.34 2dayA5 LEU 28 HB3 0.10 -0.01 0.02 -0.04 1.64 1.70 2dayA5 LEU 28 HG -0.03 0.27 0.14 -0.04 1.64 1.98 2dayA5 LEU 28 HD13 -0.09 -0.06 -0.11 -0.04 0.93 0.63 2dayA5 LEU 28 HD23 0.05 -0.04 -0.45 -0.04 0.89 0.40 2dayA5 GLN 29 H 0.04 0.62 0.38 -0.55 8.47 8.97 2dayA5 GLN 29 HA 0.03 0.28 1.02 -0.75 4.36 4.94 2dayA5 GLN 29 HB2 0.20 -0.08 0.07 -0.04 2.15 2.29 2dayA5 GLN 29 HB3 0.11 -0.02 -0.00 -0.04 2.02 2.06 2dayA5 GLN 29 HG2 0.06 0.15 -0.23 -0.04 2.40 2.35 2dayA5 GLN 29 HG3 0.09 -0.08 -0.05 -0.04 2.39 2.32 2dayA5 GLN 29 HE21 0.04 0.37 0.06 -0.04 6.97 7.40 2dayA5 GLN 29 HE22 0.03 -0.06 0.16 -0.04 7.69 7.77 2dayA5 VAL 30 H -0.01 0.26 0.23 -0.55 8.24 8.16 2dayA5 VAL 30 HA -0.12 0.25 1.09 -0.75 4.13 4.60 2dayA5 VAL 30 HB 0.00 -0.00 0.03 -0.04 2.12 2.11 2dayA5 VAL 30 HG13 0.11 -0.03 -0.07 -0.04 0.97 0.93 2dayA5 VAL 30 HG23 0.02 -0.01 -0.36 -0.04 0.95 0.56 2dayA5 ILE 31 H -0.16 0.61 0.29 -0.55 8.25 8.43 2dayA5 ILE 31 HA -0.15 0.16 0.90 -0.75 4.18 4.34 2dayA5 ILE 31 HB -0.18 -0.08 0.26 -0.04 1.89 1.85 2dayA5 ILE 31 HG12 -0.20 0.05 -0.19 -0.04 1.49 1.11 2dayA5 ILE 31 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.08 2dayA5 ILE 31 HG23 -0.13 0.02 -0.13 -0.04 0.93 0.64 2dayA5 ILE 31 HD13 0.05 0.03 -0.14 -0.04 0.88 0.78 2dayA5 LYS 32 H -0.26 0.25 0.01 -0.55 8.42 7.87 2dayA5 LYS 32 HA -1.12 -0.01 0.35 -0.75 4.32 2.78 2dayA5 LYS 32 HB2 -0.21 0.00 0.14 -0.04 1.87 1.76 2dayA5 LYS 32 HB3 -0.28 0.05 -0.07 -0.04 1.79 1.45 2dayA5 LYS 32 HG2 -0.25 -0.02 -0.04 -0.04 1.46 1.11 2dayA5 LYS 32 HG3 -0.13 0.04 -0.00 -0.04 1.46 1.32 2dayA5 LYS 32 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 2dayA5 LYS 32 HD3 -0.08 0.02 -0.05 -0.04 1.68 1.53 2dayA5 LYS 32 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 2dayA5 LYS 32 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2dayA5 GLY 33 H -1.70 0.11 0.20 -0.55 8.43 6.50 2dayA5 GLY 33 HA2 -0.34 0.02 0.35 -0.51 4.01 3.52 2dayA5 GLY 33 HA3 -0.50 0.08 0.26 -0.51 4.01 3.35 2dayA5 ASN 34 H -0.16 0.20 0.26 -0.55 8.53 8.28 2dayA5 ASN 34 HA -0.08 0.01 0.30 -0.75 4.76 4.24 2dayA5 ASN 34 HB2 -0.07 0.04 0.17 -0.04 2.88 2.98 2dayA5 ASN 34 HB3 -0.04 -0.08 0.14 -0.04 2.79 2.76 2dayA5 ASN 34 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2dayA5 ASN 34 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2dayA5 GLY 35 H -0.03 0.07 -0.11 -0.55 8.43 7.82 2dayA5 GLY 35 HA2 0.03 0.11 0.90 -0.51 4.01 4.54 2dayA5 GLY 35 HA3 0.02 0.00 0.26 -0.51 4.01 3.79 2dayA5 ARG 36 H 0.08 0.06 0.11 -0.55 8.46 8.15 2dayA5 ARG 36 HA 0.20 0.13 0.34 -0.75 4.34 4.26 2dayA5 ARG 36 HB2 0.12 0.02 0.15 -0.04 1.90 2.15 2dayA5 ARG 36 HB3 0.08 0.02 0.04 -0.04 1.80 1.90 2dayA5 ARG 36 HG2 0.08 0.01 0.08 -0.04 1.67 1.80 2dayA5 ARG 36 HG3 0.19 -0.11 0.18 -0.04 1.67 1.89 2dayA5 ARG 36 HD2 0.34 -0.01 0.05 -0.04 3.22 3.56 2dayA5 ARG 36 HD3 0.35 0.09 0.02 -0.04 3.22 3.63 2dayA5 THR 37 H 0.11 0.08 0.15 -0.55 8.28 8.08 2dayA5 THR 37 HA 0.06 -0.03 0.32 -0.75 4.39 3.98 2dayA5 THR 37 HB 0.04 0.16 0.32 -0.04 4.32 4.80 2dayA5 THR 37 HG23 0.03 -0.02 0.07 -0.04 1.22 1.26 2dayA5 SER 38 H 0.18 0.07 -0.02 -0.55 8.46 8.13 2dayA5 SER 38 HA 0.11 0.05 0.46 -0.75 4.49 4.35 2dayA5 SER 38 HB2 0.06 0.16 -0.33 -0.04 3.95 3.80 2dayA5 SER 38 HB3 0.08 0.01 -0.15 -0.04 3.93 3.83 2dayA5 PRO 39 HA 0.35 0.05 0.45 -0.51 4.44 4.78 2dayA5 PRO 39 HB2 0.15 0.16 -0.14 -0.04 2.28 2.41 2dayA5 PRO 39 HB3 0.16 -0.17 0.03 -0.04 2.02 2.00 2dayA5 PRO 39 HG2 0.10 0.08 0.03 -0.04 2.03 2.20 2dayA5 PRO 39 HG3 0.10 -0.00 0.04 -0.04 2.03 2.12 2dayA5 PRO 39 HD2 0.10 0.14 0.20 -0.04 3.68 4.08 2dayA5 PRO 39 HD3 0.11 0.06 0.13 -0.04 3.65 3.91 2dayA5 TRP 40 H 0.42 0.46 0.27 -0.55 7.97 8.56 2dayA5 TRP 40 HA -0.05 0.18 0.60 -0.75 4.62 4.59 2dayA5 TRP 40 HB2 -0.19 0.00 0.16 -0.04 3.23 3.16 2dayA5 TRP 40 HB3 -0.18 -0.09 0.16 -0.04 3.23 3.07 2dayA5 TRP 40 HD1 0.05 0.05 -0.03 -0.04 7.22 7.26 2dayA5 TRP 40 HE1 0.01 0.03 0.00 -0.04 10.20 10.20 2dayA5 TRP 40 HE3 -0.24 -0.01 -0.07 -0.04 7.59 7.23 2dayA5 TRP 40 HZ2 -0.17 0.05 -0.02 -0.04 7.44 7.27 2dayA5 TRP 40 HZ3 -0.19 -0.00 -0.09 -0.04 7.13 6.80 2dayA5 TRP 40 HH2 -0.17 0.03 -0.02 -0.04 7.19 6.99 2dayA5 GLU 41 H 0.03 0.19 0.23 -0.55 8.60 8.51 2dayA5 GLU 41 HA -0.05 0.20 0.80 -0.75 4.29 4.49 2dayA5 GLU 41 HB2 -0.02 0.07 -0.25 -0.04 2.09 1.86 2dayA5 GLU 41 HB3 -0.17 -0.07 0.00 -0.04 1.99 1.71 2dayA5 GLU 41 HG2 -0.18 -0.02 -0.15 -0.04 2.34 1.95 2dayA5 GLU 41 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 2dayA5 ILE 42 H -0.24 0.44 0.26 -0.55 8.25 8.17 2dayA5 ILE 42 HA -0.41 0.28 1.08 -0.75 4.18 4.38 2dayA5 ILE 42 HB -0.10 -0.06 0.15 -0.04 1.89 1.83 2dayA5 ILE 42 HG12 -0.04 0.03 0.04 -0.04 1.49 1.48 2dayA5 ILE 42 HG13 -0.05 -0.16 -0.60 -0.04 1.21 0.37 2dayA5 ILE 42 HG23 -0.07 0.05 -0.01 -0.04 0.93 0.85 2dayA5 ILE 42 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.68 2dayA5 TYR 43 H -0.20 0.63 0.39 -0.55 8.29 8.55 2dayA5 TYR 43 HA -0.01 0.36 1.04 -0.75 4.56 5.20 2dayA5 TYR 43 HB2 -0.01 -0.01 -0.00 -0.04 3.06 3.00 2dayA5 TYR 43 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 2dayA5 TYR 43 HD2 0.00 0.04 -0.14 -0.04 7.15 7.01 2dayA5 TYR 43 HE2 0.00 0.01 -0.17 -0.04 6.85 6.65 2dayA5 ILE 44 H 0.08 0.23 0.27 -0.55 8.25 8.28 2dayA5 ILE 44 HA -0.02 0.36 0.78 -0.75 4.18 4.54 2dayA5 ILE 44 HB -0.10 0.07 -0.12 -0.04 1.89 1.70 2dayA5 ILE 44 HG12 -0.19 -0.01 -0.18 -0.04 1.49 1.07 2dayA5 ILE 44 HG13 -0.13 0.26 -0.00 -0.04 1.21 1.29 2dayA5 ILE 44 HG23 -0.11 -0.06 -0.03 -0.04 0.93 0.70 2dayA5 ILE 44 HD13 -0.40 -0.03 -0.10 -0.04 0.88 0.31 2dayA5 THR 45 H -0.09 0.43 0.25 -0.55 8.28 8.33 2dayA5 THR 45 HA -0.23 0.24 1.10 -0.75 4.39 4.75 2dayA5 THR 45 HB -0.03 0.01 0.17 -0.04 4.32 4.42 2dayA5 THR 45 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.98 2dayA5 LEU 46 H -0.62 0.44 0.32 -0.55 8.37 7.97 2dayA5 LEU 46 HA -0.24 0.17 0.92 -0.75 4.35 4.45 2dayA5 LEU 46 HB2 -1.07 0.02 0.11 -0.04 1.64 0.66 2dayA5 LEU 46 HB3 -0.23 0.03 -0.05 -0.04 1.64 1.35 2dayA5 LEU 46 HG -0.31 -0.03 -0.16 -0.04 1.64 1.10 2dayA5 LEU 46 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2dayA5 LEU 46 HD23 -0.22 0.03 -0.01 -0.04 0.89 0.65 2dayA5 HIS 47 H -0.45 0.22 0.21 -0.55 8.41 7.85 2dayA5 HIS 47 HA -0.05 0.26 0.87 -0.75 4.63 4.95 2dayA5 HIS 47 HB2 -0.02 0.07 0.08 -0.04 3.26 3.35 2dayA5 HIS 47 HB3 -0.06 0.02 -0.06 -0.04 3.20 3.06 2dayA5 HIS 47 HD2 -0.08 0.08 -0.15 -0.04 6.97 6.78 2dayA5 HIS 47 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2dayA5 PRO 48 HA 0.01 0.08 0.48 -0.51 4.44 4.50 2dayA5 PRO 48 HB2 0.04 -0.12 0.03 -0.04 2.28 2.19 2dayA5 PRO 48 HB3 0.03 0.12 0.04 -0.04 2.02 2.16 2dayA5 PRO 48 HG2 0.06 -0.07 0.19 -0.04 2.03 2.17 2dayA5 PRO 48 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2dayA5 PRO 48 HD2 0.11 0.10 0.32 -0.04 3.68 4.17 2dayA5 PRO 48 HD3 0.05 0.25 0.25 -0.04 3.65 4.16 2dayA5 ALA 49 H -0.00 0.24 0.20 -0.55 8.40 8.29 2dayA5 ALA 49 HA 0.06 0.19 0.67 -0.75 4.34 4.50 2dayA5 ALA 49 HB3 -0.01 0.02 0.20 -0.04 1.41 1.58 2dayA5 THR 50 H 0.04 0.11 -0.67 -0.55 8.28 7.21 2dayA5 THR 50 HA 0.02 0.23 0.91 -0.75 4.39 4.79 2dayA5 THR 50 HB 0.02 0.03 -0.04 -0.04 4.32 4.29 2dayA5 THR 50 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 2dayA5 ALA 51 H 0.04 0.15 0.09 -0.55 8.40 8.14 2dayA5 ALA 51 HA 0.03 0.23 0.95 -0.75 4.34 4.79 2dayA5 ALA 51 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 2dayA5 GLU 52 H 0.02 0.16 0.09 -0.55 8.60 8.33 2dayA5 GLU 52 HA 0.02 0.21 0.56 -0.75 4.29 4.33 2dayA5 GLU 52 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 2dayA5 GLU 52 HB3 0.02 0.03 0.07 -0.04 1.99 2.06 2dayA5 GLU 52 HG2 0.02 -0.09 0.05 -0.04 2.34 2.28 2dayA5 GLU 52 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2dayA5 ASP 53 H 0.03 0.29 -0.79 -0.55 8.40 7.38 2dayA5 ASP 53 HA 0.02 0.06 0.27 -0.75 4.63 4.22 2dayA5 ASP 53 HB2 -0.04 -0.01 -0.07 -0.04 2.71 2.55 2dayA5 ASP 53 HB3 -0.01 0.22 0.00 -0.04 2.70 2.87 2dayA5 GLN 54 H 0.03 -0.09 -0.19 -0.55 8.47 7.67 2dayA5 GLN 54 HA 0.02 0.02 0.30 -0.75 4.36 3.94 2dayA5 GLN 54 HB2 0.03 -0.07 0.08 -0.04 2.15 2.14 2dayA5 GLN 54 HB3 0.04 0.13 -0.00 -0.04 2.02 2.14 2dayA5 GLN 54 HG2 0.02 -0.14 0.01 -0.04 2.40 2.25 2dayA5 GLN 54 HG3 0.01 0.01 0.09 -0.04 2.39 2.47 2dayA5 GLN 54 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2dayA5 GLN 54 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 2dayA5 ASP 55 H 0.01 0.03 0.18 -0.55 8.40 8.07 2dayA5 ASP 55 HA -0.00 0.21 0.55 -0.75 4.63 4.64 2dayA5 ASP 55 HB2 -0.01 -0.10 0.17 -0.04 2.71 2.74 2dayA5 ASP 55 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2dayA5 SER 56 H 0.00 0.01 0.07 -0.55 8.46 8.00 2dayA5 SER 56 HA -0.01 0.03 0.33 -0.75 4.49 4.09 2dayA5 SER 56 HB2 0.01 0.03 0.03 -0.04 3.95 3.99 2dayA5 SER 56 HB3 0.01 -0.02 0.13 -0.04 3.93 4.00 2dayA5 GLN 57 H 0.04 0.02 -0.65 -0.55 8.47 7.34 2dayA5 GLN 57 HA 0.08 0.15 0.80 -0.75 4.36 4.65 2dayA5 GLN 57 HB2 0.05 -0.11 -0.08 -0.04 2.15 1.97 2dayA5 GLN 57 HB3 0.08 0.06 -0.05 -0.04 2.02 2.06 2dayA5 GLN 57 HG2 0.04 0.14 -0.33 -0.04 2.40 2.21 2dayA5 GLN 57 HG3 0.04 -0.05 -0.09 -0.04 2.39 2.24 2dayA5 GLN 57 HE21 0.05 -0.00 0.05 -0.04 6.97 7.02 2dayA5 GLN 57 HE22 0.04 -0.04 0.00 -0.04 7.69 7.66 2dayA5 TYR 58 H 0.36 0.18 0.18 -0.55 8.29 8.46 2dayA5 TYR 58 HA 0.01 0.17 0.71 -0.75 4.56 4.70 2dayA5 TYR 58 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 2dayA5 TYR 58 HB3 0.00 0.12 -0.23 -0.04 2.98 2.83 2dayA5 TYR 58 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.09 2dayA5 TYR 58 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2dayA5 VAL 59 H -0.16 0.20 0.03 -0.55 8.24 7.76 2dayA5 VAL 59 HA -0.53 0.02 0.37 -0.75 4.13 3.23 2dayA5 VAL 59 HB -0.07 0.16 0.06 -0.04 2.12 2.23 2dayA5 VAL 59 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2dayA5 VAL 59 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.83 2dayA5 CYS 60 H -0.40 0.22 0.16 -0.55 8.50 7.93 2dayA5 CYS 60 HA -0.05 0.31 0.98 -0.75 4.58 5.07 2dayA5 CYS 60 HB2 -0.07 0.06 0.07 -0.04 2.97 2.99 2dayA5 CYS 60 HB3 -0.08 -0.03 -0.13 -0.04 2.97 2.69 2dayA5 PHE 61 H -0.21 0.39 0.31 -0.55 8.34 8.27 2dayA5 PHE 61 HA -0.03 0.26 0.96 -0.75 4.62 5.05 2dayA5 PHE 61 HB2 -0.02 -0.00 0.02 -0.04 3.15 3.11 2dayA5 PHE 61 HB3 -0.04 -0.01 -0.14 -0.04 3.06 2.83 2dayA5 PHE 61 HD2 -0.02 0.05 -0.36 -0.04 7.28 6.91 2dayA5 PHE 61 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.18 2dayA5 PHE 61 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 2dayA5 THR 62 H 0.14 0.42 0.21 -0.55 8.28 8.50 2dayA5 THR 62 HA -0.09 0.39 0.99 -0.75 4.39 4.93 2dayA5 THR 62 HB 0.04 -0.11 0.20 -0.04 4.32 4.41 2dayA5 THR 62 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 2dayA5 LEU 63 H -0.07 0.65 0.39 -0.55 8.37 8.80 2dayA5 LEU 63 HA 0.27 0.24 0.80 -0.75 4.35 4.91 2dayA5 LEU 63 HB2 0.10 0.00 0.09 -0.04 1.64 1.79 2dayA5 LEU 63 HB3 0.04 -0.06 0.11 -0.04 1.64 1.69 2dayA5 LEU 63 HG 0.28 0.07 -0.02 -0.04 1.64 1.93 2dayA5 LEU 63 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 2dayA5 LEU 63 HD23 0.07 -0.00 -0.27 -0.04 0.89 0.64 2dayA5 VAL 64 H 0.14 0.51 0.23 -0.55 8.24 8.57 2dayA5 VAL 64 HA 0.21 0.36 1.00 -0.75 4.13 4.94 2dayA5 VAL 64 HB 0.13 -0.08 0.08 -0.04 2.12 2.21 2dayA5 VAL 64 HG13 0.27 0.00 -0.16 -0.04 0.97 1.04 2dayA5 VAL 64 HG23 0.16 -0.01 -0.17 -0.04 0.95 0.88 2dayA5 LEU 65 H 0.01 0.64 0.25 -0.55 8.37 8.73 2dayA5 LEU 65 HA 0.03 0.21 0.73 -0.75 4.35 4.57 2dayA5 LEU 65 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 2dayA5 LEU 65 HB3 -0.02 -0.07 -0.12 -0.04 1.64 1.39 2dayA5 LEU 65 HG 0.02 0.01 -0.29 -0.04 1.64 1.34 2dayA5 LEU 65 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2dayA5 LEU 65 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 2dayA5 GLN 66 H 0.04 0.59 0.10 -0.55 8.47 8.65 2dayA5 GLN 66 HA 0.04 0.24 0.85 -0.75 4.36 4.74 2dayA5 GLN 66 HB2 0.06 0.09 0.07 -0.04 2.15 2.32 2dayA5 GLN 66 HB3 0.06 -0.16 0.27 -0.04 2.02 2.16 2dayA5 GLN 66 HG2 0.08 0.01 -0.12 -0.04 2.40 2.33 2dayA5 GLN 66 HG3 0.07 0.07 0.00 -0.04 2.39 2.49 2dayA5 GLN 66 HE21 0.07 0.03 -0.04 -0.04 6.97 6.99 2dayA5 GLN 66 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.65 2dayA5 VAL 67 H 0.02 0.25 -0.08 -0.55 8.24 7.87 2dayA5 VAL 67 HA 0.04 0.11 0.63 -0.75 4.13 4.15 2dayA5 VAL 67 HB -0.24 -0.06 0.14 -0.04 2.12 1.91 2dayA5 VAL 67 HG13 -0.61 0.04 -0.07 -0.04 0.97 0.29 2dayA5 VAL 67 HG23 -0.26 -0.00 -0.10 -0.04 0.95 0.54 2dayA5 PRO 68 HA 0.17 0.10 0.38 -0.51 4.44 4.58 2dayA5 PRO 68 HB2 0.12 -0.19 0.11 -0.04 2.28 2.28 2dayA5 PRO 68 HB3 0.11 0.11 0.10 -0.04 2.02 2.31 2dayA5 PRO 68 HG2 0.20 -0.18 -0.17 -0.04 2.03 1.83 2dayA5 PRO 68 HG3 0.12 0.19 -0.06 -0.04 2.03 2.24 2dayA5 PRO 68 HD2 0.19 0.06 0.05 -0.04 3.68 3.94 2dayA5 PRO 68 HD3 0.12 0.39 0.31 -0.04 3.65 4.42 2dayA5 ALA 69 H 0.12 0.12 0.12 -0.55 8.40 8.21 2dayA5 ALA 69 HA 0.03 0.17 0.51 -0.75 4.34 4.30 2dayA5 ALA 69 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2dayA5 GLU 70 H 0.05 -0.00 -0.03 -0.55 8.60 8.08 2dayA5 GLU 70 HA -0.02 0.09 0.31 -0.75 4.29 3.91 2dayA5 GLU 70 HB2 0.09 -0.06 0.01 -0.04 2.09 2.08 2dayA5 GLU 70 HB3 0.08 0.01 -0.16 -0.04 1.99 1.88 2dayA5 GLU 70 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 2dayA5 GLU 70 HG3 -0.04 0.05 0.00 -0.04 2.34 2.31 2dayA5 TYR 71 H 0.27 -0.01 -0.50 -0.55 8.29 7.50 2dayA5 TYR 71 HA 0.10 0.04 0.06 -0.75 4.56 4.00 2dayA5 TYR 71 HB2 0.13 0.04 -0.06 -0.04 3.06 3.12 2dayA5 TYR 71 HB3 0.35 0.16 -0.14 -0.04 2.98 3.31 2dayA5 TYR 71 HD2 0.22 0.05 -0.31 -0.04 7.15 7.07 2dayA5 TYR 71 HE2 -0.04 -0.10 -0.06 -0.04 6.85 6.61 2dayA5 PRO 72 HA -1.58 0.12 0.32 -0.51 4.44 2.79 2dayA5 PRO 72 HB2 -0.42 -0.20 -0.08 -0.04 2.28 1.54 2dayA5 PRO 72 HB3 -0.75 0.02 -0.09 -0.04 2.02 1.16 2dayA5 PRO 72 HG2 -0.38 0.06 0.08 -0.04 2.03 1.75 2dayA5 PRO 72 HG3 -0.17 0.11 -0.02 -0.04 2.03 1.91 2dayA5 PRO 72 HD2 -0.06 0.22 0.42 -0.04 3.68 4.21 2dayA5 PRO 72 HD3 0.24 -0.14 0.26 -0.04 3.65 3.97 2dayA5 HIS 73 H -0.26 0.39 -0.09 -0.55 8.41 7.91 2dayA5 HIS 73 HA -0.07 0.01 0.29 -0.75 4.63 4.11 2dayA5 HIS 73 HB2 -0.03 0.02 -0.14 -0.04 3.26 3.06 2dayA5 HIS 73 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.04 2dayA5 HIS 73 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.88 2dayA5 HIS 73 HE1 -0.07 -0.01 0.03 -0.04 7.75 7.66 2dayA5 GLU 74 H 0.09 -0.08 -1.02 -0.55 8.60 7.05 2dayA5 GLU 74 HA 0.04 0.22 0.89 -0.75 4.29 4.69 2dayA5 GLU 74 HB2 0.08 -0.05 -0.14 -0.04 2.09 1.93 2dayA5 GLU 74 HB3 0.12 -0.13 -0.13 -0.04 1.99 1.81 2dayA5 GLU 74 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.30 2dayA5 GLU 74 HG3 0.07 0.14 0.07 -0.04 2.34 2.57 2dayA5 VAL 75 H 0.05 0.11 0.12 -0.55 8.24 7.97 2dayA5 VAL 75 HA 0.08 0.16 0.67 -0.75 4.13 4.29 2dayA5 VAL 75 HB 0.04 0.09 0.02 -0.04 2.12 2.23 2dayA5 VAL 75 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 2dayA5 VAL 75 HG23 0.04 -0.00 0.02 -0.04 0.95 0.96 2dayA5 PRO 76 HA 0.11 0.21 0.51 -0.51 4.44 4.75 2dayA5 PRO 76 HB2 0.05 -0.03 -0.34 -0.04 2.28 1.91 2dayA5 PRO 76 HB3 0.06 -0.06 -0.18 -0.04 2.02 1.80 2dayA5 PRO 76 HG2 0.08 0.04 -0.03 -0.04 2.03 2.08 2dayA5 PRO 76 HG3 0.14 -0.05 -0.03 -0.04 2.03 2.05 2dayA5 PRO 76 HD2 0.11 0.10 0.17 -0.04 3.68 4.02 2dayA5 PRO 76 HD3 0.33 0.16 0.19 -0.04 3.65 4.29 2dayA5 GLN 77 H 0.07 0.53 0.30 -0.55 8.47 8.82 2dayA5 GLN 77 HA 0.05 0.08 0.56 -0.75 4.36 4.29 2dayA5 GLN 77 HB2 0.05 0.01 0.15 -0.04 2.15 2.33 2dayA5 GLN 77 HB3 0.06 -0.05 0.24 -0.04 2.02 2.22 2dayA5 GLN 77 HG2 0.05 0.01 -0.29 -0.04 2.40 2.12 2dayA5 GLN 77 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 2dayA5 GLN 77 HE21 0.04 0.04 -0.04 -0.04 6.97 6.96 2dayA5 GLN 77 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2dayA5 ILE 78 H 0.03 0.18 0.22 -0.55 8.25 8.14 2dayA5 ILE 78 HA 0.04 0.17 0.72 -0.75 4.18 4.36 2dayA5 ILE 78 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2dayA5 ILE 78 HG12 0.02 -0.03 -0.13 -0.04 1.49 1.31 2dayA5 ILE 78 HG13 0.03 -0.05 -0.21 -0.04 1.21 0.95 2dayA5 ILE 78 HG23 0.02 0.01 -0.12 -0.04 0.93 0.81 2dayA5 ILE 78 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 2dayA5 SER 79 H 0.06 0.41 0.31 -0.55 8.46 8.69 2dayA5 SER 79 HA 0.03 0.14 0.77 -0.75 4.49 4.67 2dayA5 SER 79 HB2 0.05 0.04 -0.23 -0.04 3.95 3.77 2dayA5 SER 79 HB3 0.07 -0.01 -0.02 -0.04 3.93 3.92 2dayA5 ILE 80 H 0.04 0.21 0.18 -0.55 8.25 8.12 2dayA5 ILE 80 HA 0.14 0.40 1.02 -0.75 4.18 4.99 2dayA5 ILE 80 HB -0.02 -0.05 0.02 -0.04 1.89 1.80 2dayA5 ILE 80 HG12 -0.10 0.06 -0.18 -0.04 1.49 1.23 2dayA5 ILE 80 HG13 -0.06 -0.08 -0.64 -0.04 1.21 0.38 2dayA5 ILE 80 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.79 2dayA5 ILE 80 HD13 -0.42 -0.00 -0.14 -0.04 0.88 0.28 2dayA5 ARG 81 H 0.12 0.53 0.31 -0.55 8.46 8.86 2dayA5 ARG 81 HA 0.03 0.17 0.99 -0.75 4.34 4.79 2dayA5 ARG 81 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 2dayA5 ARG 81 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 2dayA5 ARG 81 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 2dayA5 ARG 81 HG3 0.04 -0.03 -0.26 -0.04 1.67 1.38 2dayA5 ARG 81 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 2dayA5 ARG 81 HD3 -0.08 0.00 -0.07 -0.04 3.22 3.03 2dayA5 ASN 82 H 0.02 0.12 0.15 -0.55 8.53 8.28 2dayA5 ASN 82 HA 0.02 0.03 0.32 -0.75 4.76 4.39 2dayA5 ASN 82 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2dayA5 ASN 82 HB3 0.02 0.06 -0.07 -0.04 2.79 2.76 2dayA5 ASN 82 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2dayA5 ASN 82 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 2dayA5 PRO 83 HA 0.08 0.08 0.48 -0.51 4.44 4.57 2dayA5 PRO 83 HB2 0.00 0.01 -0.05 -0.04 2.28 2.21 2dayA5 PRO 83 HB3 0.02 -0.00 -0.07 -0.04 2.02 1.92 2dayA5 PRO 83 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2dayA5 PRO 83 HG3 0.01 0.05 -0.05 -0.04 2.03 1.99 2dayA5 PRO 83 HD2 0.02 0.04 0.06 -0.04 3.68 3.77 2dayA5 PRO 83 HD3 0.03 0.03 -0.41 -0.04 3.65 3.27 2dayA5 ARG 84 H 0.01 0.49 0.45 -0.55 8.46 8.85 2dayA5 ARG 84 HA 0.01 0.19 0.95 -0.75 4.34 4.74 2dayA5 ARG 84 HB2 -0.04 0.15 0.20 -0.04 1.90 2.17 2dayA5 ARG 84 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.73 2dayA5 ARG 84 HG2 0.06 0.02 -0.26 -0.04 1.67 1.45 2dayA5 ARG 84 HG3 0.15 0.01 -0.02 -0.04 1.67 1.77 2dayA5 ARG 84 HD2 0.12 -0.08 0.11 -0.04 3.22 3.32 2dayA5 ARG 84 HD3 0.09 -0.00 0.00 -0.04 3.22 3.27 2dayA5 GLY 85 H 0.01 0.17 0.14 -0.55 8.43 8.20 2dayA5 GLY 85 HA2 -0.00 0.06 0.50 -0.51 4.01 4.06 2dayA5 GLY 85 HA3 -0.13 0.07 0.71 -0.51 4.01 4.15 2dayA5 LEU 86 H -0.02 0.33 -0.92 -0.55 8.37 7.21 2dayA5 LEU 86 HA -0.01 0.14 0.62 -0.75 4.35 4.35 2dayA5 LEU 86 HB2 -0.03 0.01 -0.15 -0.04 1.64 1.43 2dayA5 LEU 86 HB3 -0.03 -0.12 0.03 -0.04 1.64 1.47 2dayA5 LEU 86 HG 0.01 0.04 -0.13 -0.04 1.64 1.51 2dayA5 LEU 86 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 2dayA5 LEU 86 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2dayA5 SER 87 H -0.01 0.08 0.13 -0.55 8.46 8.11 2dayA5 SER 87 HA -0.00 0.32 0.85 -0.75 4.49 4.91 2dayA5 SER 87 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2dayA5 SER 87 HB3 -0.00 -0.12 0.14 -0.04 3.93 3.90 2dayA5 ASP 88 H -0.01 0.22 0.14 -0.55 8.40 8.20 2dayA5 ASP 88 HA -0.01 0.12 0.37 -0.75 4.63 4.35 2dayA5 ASP 88 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.81 2dayA5 ASP 88 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.68 2dayA5 GLU 89 H -0.01 0.11 -0.06 -0.55 8.60 8.09 2dayA5 GLU 89 HA 0.02 0.09 0.33 -0.75 4.29 3.98 2dayA5 GLU 89 HB2 -0.00 0.02 0.10 -0.04 2.09 2.16 2dayA5 GLU 89 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2dayA5 GLU 89 HG2 0.02 0.03 -0.09 -0.04 2.34 2.25 2dayA5 GLU 89 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2dayA5 GLN 90 H -0.00 -0.03 -0.47 -0.55 8.47 7.41 2dayA5 GLN 90 HA -0.02 0.11 0.39 -0.75 4.36 4.09 2dayA5 GLN 90 HB2 -0.02 -0.15 0.18 -0.04 2.15 2.12 2dayA5 GLN 90 HB3 -0.04 0.09 -0.04 -0.04 2.02 1.98 2dayA5 GLN 90 HG2 -0.01 0.13 0.01 -0.04 2.40 2.48 2dayA5 GLN 90 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.29 2dayA5 GLN 90 HE21 -0.00 0.10 -0.00 -0.04 6.97 7.02 2dayA5 GLN 90 HE22 0.00 0.08 0.01 -0.04 7.69 7.73 2dayA5 ILE 91 H -0.03 0.69 0.01 -0.55 8.25 8.38 2dayA5 ILE 91 HA -0.15 0.00 0.28 -0.75 4.18 3.56 2dayA5 ILE 91 HB -0.01 0.03 0.12 -0.04 1.89 1.98 2dayA5 ILE 91 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.23 2dayA5 ILE 91 HG13 -0.04 0.12 -0.11 -0.04 1.21 1.14 2dayA5 ILE 91 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2dayA5 ILE 91 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.63 2dayA5 HIS 92 H 0.08 0.63 -0.12 -0.55 8.41 8.45 2dayA5 HIS 92 HA -0.04 -0.01 0.35 -0.75 4.63 4.17 2dayA5 HIS 92 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 2dayA5 HIS 92 HB3 -0.03 0.09 0.02 -0.04 3.20 3.24 2dayA5 HIS 92 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.88 2dayA5 HIS 92 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 2dayA5 THR 93 H 0.02 0.42 -0.36 -0.55 8.28 7.81 2dayA5 THR 93 HA -0.07 -0.03 0.43 -0.75 4.39 3.96 2dayA5 THR 93 HB -0.03 0.15 0.21 -0.04 4.32 4.61 2dayA5 THR 93 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2dayA5 ILE 94 H -0.09 0.63 -0.01 -0.55 8.25 8.23 2dayA5 ILE 94 HA -0.09 -0.02 0.31 -0.75 4.18 3.63 2dayA5 ILE 94 HB -0.28 0.11 0.03 -0.04 1.89 1.70 2dayA5 ILE 94 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.17 2dayA5 ILE 94 HG13 -0.13 0.17 -0.04 -0.04 1.21 1.16 2dayA5 ILE 94 HG23 -0.36 -0.03 -0.08 -0.04 0.93 0.42 2dayA5 ILE 94 HD13 -0.35 -0.04 -0.21 -0.04 0.88 0.24 2dayA5 LEU 95 H -0.12 0.46 -0.48 -0.55 8.37 7.68 2dayA5 LEU 95 HA -0.07 0.03 0.39 -0.75 4.35 3.95 2dayA5 LEU 95 HB2 -0.14 0.08 0.20 -0.04 1.64 1.74 2dayA5 LEU 95 HB3 -0.06 0.01 0.00 -0.04 1.64 1.56 2dayA5 LEU 95 HG -0.09 0.17 -0.08 -0.04 1.64 1.61 2dayA5 LEU 95 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.78 2dayA5 LEU 95 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 2dayA5 GLN 96 H -0.19 0.58 0.14 -0.55 8.47 8.46 2dayA5 GLN 96 HA -0.09 -0.02 0.36 -0.75 4.36 3.86 2dayA5 GLN 96 HB2 -0.09 -0.04 0.04 -0.04 2.15 2.02 2dayA5 GLN 96 HB3 -0.25 -0.01 0.15 -0.04 2.02 1.87 2dayA5 GLN 96 HG2 -0.15 0.23 0.36 -0.04 2.40 2.80 2dayA5 GLN 96 HG3 -0.07 0.01 0.06 -0.04 2.39 2.35 2dayA5 GLN 96 HE21 -0.04 0.03 0.05 -0.04 6.97 6.97 2dayA5 GLN 96 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.59 2dayA5 VAL 97 H -0.06 0.65 -0.30 -0.55 8.24 7.98 2dayA5 VAL 97 HA 0.02 -0.02 0.36 -0.75 4.13 3.73 2dayA5 VAL 97 HB -0.03 0.06 0.12 -0.04 2.12 2.22 2dayA5 VAL 97 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2dayA5 VAL 97 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.82 2dayA5 LEU 98 H -0.02 0.45 0.01 -0.55 8.37 8.26 2dayA5 LEU 98 HA -0.00 -0.06 0.36 -0.75 4.35 3.89 2dayA5 LEU 98 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 2dayA5 LEU 98 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2dayA5 LEU 98 HG -0.01 0.17 0.18 -0.04 1.64 1.93 2dayA5 LEU 98 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2dayA5 LEU 98 HD23 0.01 -0.03 0.08 -0.04 0.89 0.91 2dayA5 GLY 99 H -0.01 0.73 -0.38 -0.55 8.43 8.23 2dayA5 GLY 99 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 2dayA5 GLY 99 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 2dayA5 HIS 100 H 0.10 0.58 -0.08 -0.55 8.41 8.46 2dayA5 HIS 100 HA -0.00 0.01 0.53 -0.75 4.63 4.41 2dayA5 HIS 100 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 2dayA5 HIS 100 HB3 -0.01 0.18 0.22 -0.04 3.20 3.54 2dayA5 HIS 100 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 2dayA5 HIS 100 HE1 -0.00 -0.00 -0.07 -0.04 7.75 7.63 2dayA5 VAL 101 H -0.02 0.47 0.02 -0.55 8.24 8.16 2dayA5 VAL 101 HA -0.32 -0.02 0.30 -0.75 4.13 3.33 2dayA5 VAL 101 HB -0.04 0.13 0.09 -0.04 2.12 2.26 2dayA5 VAL 101 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2dayA5 VAL 101 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 2dayA5 ALA 102 H -0.06 0.57 -0.55 -0.55 8.40 7.81 2dayA5 ALA 102 HA -0.02 -0.08 0.30 -0.75 4.34 3.79 2dayA5 ALA 102 HB3 0.01 0.06 0.06 -0.04 1.41 1.49 2dayA5 LYS 103 H -0.08 0.42 0.01 -0.55 8.42 8.21 2dayA5 LYS 103 HA -0.04 -0.02 0.37 -0.75 4.32 3.88 2dayA5 LYS 103 HB2 -0.04 0.13 0.13 -0.04 1.87 2.04 2dayA5 LYS 103 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 2dayA5 LYS 103 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 2dayA5 LYS 103 HG3 0.00 0.00 0.14 -0.04 1.46 1.57 2dayA5 LYS 103 HD2 0.05 -0.04 0.05 -0.04 1.69 1.70 2dayA5 LYS 103 HD3 0.09 0.06 0.12 -0.04 1.68 1.91 2dayA5 LYS 103 HE2 0.10 0.02 0.02 -0.04 2.99 3.08 2dayA5 LYS 103 HE3 0.05 -0.03 0.03 -0.04 2.99 2.99 2dayA5 ALA 104 H -0.23 0.37 -0.55 -0.55 8.40 7.45 2dayA5 ALA 104 HA -0.08 -0.02 0.39 -0.75 4.34 3.88 2dayA5 ALA 104 HB3 -0.18 -0.04 0.06 -0.04 1.41 1.21 2dayA5 GLY 105 H -0.07 0.61 -0.49 -0.55 8.43 7.93 2dayA5 GLY 105 HA2 -0.04 0.15 0.87 -0.51 4.01 4.48 2dayA5 GLY 105 HA3 -0.03 -0.12 0.35 -0.51 4.01 3.70 2dayA5 LEU 106 H -0.06 0.35 -0.16 -0.55 8.37 7.95 2dayA5 LEU 106 HA -0.15 0.09 0.51 -0.75 4.35 4.05 2dayA5 LEU 106 HB2 -0.06 0.15 0.14 -0.04 1.64 1.83 2dayA5 LEU 106 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.43 2dayA5 LEU 106 HG -0.06 0.00 -0.13 -0.04 1.64 1.41 2dayA5 LEU 106 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 2dayA5 LEU 106 HD23 -0.09 -0.07 -0.26 -0.04 0.89 0.43 2dayA5 GLY 107 H -0.23 0.21 -0.06 -0.55 8.43 7.80 2dayA5 GLY 107 HA2 -0.22 -0.05 0.30 -0.51 4.01 3.53 2dayA5 GLY 107 HA3 -0.12 0.15 0.50 -0.51 4.01 4.03 2dayA5 THR 108 H -0.13 0.37 -1.00 -0.55 8.28 6.97 2dayA5 THR 108 HA -0.07 0.10 0.79 -0.75 4.39 4.45 2dayA5 THR 108 HB -0.04 -0.16 0.12 -0.04 4.32 4.21 2dayA5 THR 108 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.92 2dayA5 ALA 109 H -0.01 0.10 0.12 -0.55 8.40 8.05 2dayA5 ALA 109 HA 0.10 -0.09 0.38 -0.75 4.34 3.97 2dayA5 ALA 109 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 2dayA5 MET 110 H 0.15 -0.13 0.27 -0.55 8.47 8.21 2dayA5 MET 110 HA 0.06 0.22 0.93 -0.75 4.52 4.97 2dayA5 MET 110 HB2 0.05 -0.08 0.00 -0.04 2.15 2.08 2dayA5 MET 110 HB3 0.00 0.50 0.06 -0.04 2.03 2.55 2dayA5 MET 110 HG2 0.05 0.14 0.08 -0.04 2.63 2.86 2dayA5 MET 110 HG3 0.27 -0.26 0.12 -0.04 2.56 2.65 2dayA5 MET 110 HE3 -0.22 0.10 -0.07 -0.04 2.10 1.86 2dayA5 LEU 111 H 0.14 0.02 0.17 -0.55 8.37 8.16 2dayA5 LEU 111 HA 0.04 0.10 0.28 -0.75 4.35 4.02 2dayA5 LEU 111 HB2 0.06 -0.06 0.02 -0.04 1.64 1.62 2dayA5 LEU 111 HB3 0.01 0.09 -0.02 -0.04 1.64 1.68 2dayA5 LEU 111 HG 0.02 -0.09 0.13 -0.04 1.64 1.66 2dayA5 LEU 111 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 2dayA5 LEU 111 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.77 2dayA5 TYR 112 H 0.19 -0.03 -0.59 -0.55 8.29 7.31 2dayA5 TYR 112 HA 0.09 0.07 0.34 -0.75 4.56 4.31 2dayA5 TYR 112 HB2 0.05 -0.03 -0.01 -0.04 3.06 3.02 2dayA5 TYR 112 HB3 0.03 -0.02 0.00 -0.04 2.98 2.95 2dayA5 TYR 112 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.02 2dayA5 TYR 112 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2dayA5 GLU 113 H 0.22 0.11 -0.07 -0.55 8.60 8.31 2dayA5 GLU 113 HA 0.12 0.00 0.32 -0.75 4.29 3.97 2dayA5 GLU 113 HB2 0.09 0.02 0.13 -0.04 2.09 2.29 2dayA5 GLU 113 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 2dayA5 GLU 113 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 2dayA5 GLU 113 HG3 0.02 0.09 -0.06 -0.04 2.34 2.35 2dayA5 LEU 114 H 0.04 0.47 -0.21 -0.55 8.37 8.13 2dayA5 LEU 114 HA -0.00 -0.00 0.23 -0.75 4.35 3.82 2dayA5 LEU 114 HB2 0.01 0.11 -0.07 -0.04 1.64 1.65 2dayA5 LEU 114 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.48 2dayA5 LEU 114 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 2dayA5 LEU 114 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 2dayA5 LEU 114 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2dayA5 ILE 115 H -0.06 0.41 -0.51 -0.55 8.25 7.54 2dayA5 ILE 115 HA -0.09 -0.02 0.46 -0.75 4.18 3.77 2dayA5 ILE 115 HB -0.27 0.14 0.22 -0.04 1.89 1.93 2dayA5 ILE 115 HG12 -0.23 -0.06 -0.03 -0.04 1.49 1.13 2dayA5 ILE 115 HG13 -0.12 0.06 0.04 -0.04 1.21 1.15 2dayA5 ILE 115 HG23 -0.37 -0.04 -0.12 -0.04 0.93 0.36 2dayA5 ILE 115 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.48 2dayA5 GLU 116 H -0.17 0.50 0.13 -0.55 8.60 8.51 2dayA5 GLU 116 HA -0.09 -0.04 0.32 -0.75 4.29 3.72 2dayA5 GLU 116 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 2dayA5 GLU 116 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2dayA5 GLU 116 HG2 0.05 -0.05 -0.06 -0.04 2.34 2.23 2dayA5 GLU 116 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 2dayA5 LYS 117 H -0.03 0.57 -0.63 -0.55 8.42 7.79 2dayA5 LYS 117 HA -0.00 -0.01 0.36 -0.75 4.32 3.91 2dayA5 LYS 117 HB2 -0.00 0.07 -0.04 -0.04 1.87 1.86 2dayA5 LYS 117 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 2dayA5 LYS 117 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2dayA5 LYS 117 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 2dayA5 LYS 117 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 2dayA5 LYS 117 HD3 0.01 -0.08 -0.12 -0.04 1.68 1.44 2dayA5 LYS 117 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2dayA5 LYS 117 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 2dayA5 GLY 118 H -0.00 0.46 0.09 -0.55 8.43 8.44 2dayA5 GLY 118 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 2dayA5 GLY 118 HA3 0.07 0.06 0.36 -0.51 4.01 3.98 2dayA5 LYS 119 H -0.05 0.34 -0.23 -0.55 8.42 7.93 2dayA5 LYS 119 HA -0.07 -0.03 0.34 -0.75 4.32 3.81 2dayA5 LYS 119 HB2 -0.05 0.23 0.09 -0.04 1.87 2.10 2dayA5 LYS 119 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.69 2dayA5 LYS 119 HG2 -0.14 -0.03 0.06 -0.04 1.46 1.30 2dayA5 LYS 119 HG3 -0.11 -0.02 0.02 -0.04 1.46 1.30 2dayA5 LYS 119 HD2 -0.10 -0.06 -0.10 -0.04 1.69 1.38 2dayA5 LYS 119 HD3 -0.06 0.16 0.08 -0.04 1.68 1.81 2dayA5 LYS 119 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 2dayA5 LYS 119 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2dayA5 GLU 120 H -0.01 0.54 -0.29 -0.55 8.60 8.29 2dayA5 GLU 120 HA -0.00 -0.03 0.54 -0.75 4.29 4.05 2dayA5 GLU 120 HB2 0.00 0.20 0.20 -0.04 2.09 2.45 2dayA5 GLU 120 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 2dayA5 GLU 120 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 2dayA5 GLU 120 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 2dayA5 ILE 121 H 0.01 0.45 0.01 -0.55 8.25 8.17 2dayA5 ILE 121 HA 0.00 0.01 0.22 -0.75 4.18 3.65 2dayA5 ILE 121 HB 0.03 0.09 0.16 -0.04 1.89 2.13 2dayA5 ILE 121 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 2dayA5 ILE 121 HG13 0.01 0.07 -0.21 -0.04 1.21 1.04 2dayA5 ILE 121 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.62 2dayA5 ILE 121 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.81 2dayA5 LEU 122 H 0.04 0.47 -0.29 -0.55 8.37 8.05 2dayA5 LEU 122 HA 0.03 -0.04 0.24 -0.75 4.35 3.82 2dayA5 LEU 122 HB2 0.02 0.14 -0.01 -0.04 1.64 1.75 2dayA5 LEU 122 HB3 0.04 -0.07 -0.11 -0.04 1.64 1.46 2dayA5 LEU 122 HG 0.17 0.04 -0.15 -0.04 1.64 1.65 2dayA5 LEU 122 HD13 0.04 -0.02 -0.46 -0.04 0.93 0.46 2dayA5 LEU 122 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.90 2dayA5 SER 123 H 0.01 0.29 -0.20 -0.55 8.46 8.01 2dayA5 SER 123 HA 0.01 -0.14 0.34 -0.75 4.49 3.95 2dayA5 SER 123 HB2 0.00 0.01 0.23 -0.04 3.95 4.14 2dayA5 SER 123 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 2dayA5 GLY 124 H 0.00 0.47 -0.26 -0.55 8.43 8.10 2dayA5 GLY 124 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2dayA5 GLY 124 HA3 0.00 0.01 0.42 -0.51 4.01 3.93 2dayA5 PRO 125 HA -0.00 0.09 0.39 -0.51 4.44 4.40 2dayA5 PRO 125 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 2dayA5 PRO 125 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2dayA5 PRO 125 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 2dayA5 PRO 125 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 2dayA5 PRO 125 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 2dayA5 PRO 125 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 2dayA5 SER 126 H 0.00 0.12 -0.69 -0.55 8.46 7.35 2dayA5 SER 126 HA 0.00 0.12 0.73 -0.75 4.49 4.59 2dayA5 SER 126 HB2 0.00 -0.05 -0.08 -0.04 3.95 3.78 2dayA5 SER 126 HB3 0.00 0.07 -0.10 -0.04 3.93 3.87 2dayA5 SER 127 H 0.00 0.11 0.06 -0.55 8.46 8.09 2dayA5 SER 127 HA 0.00 0.06 0.43 -0.75 4.49 4.23 2dayA5 SER 127 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2dayA5 SER 127 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 2dayA5 GLY 128 H 0.00 0.11 0.08 -0.55 8.43 8.09 2dayA5 GLY 128 HA2 0.00 0.22 0.66 -0.51 4.01 4.38 2dayA5 GLY 128 HA3 0.00 0.08 0.13 -0.51 4.01 3.71