============================================================================= 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 -0.635 19.661 1.101 -99.200 -91.000 TRP6 11 1.020 -0.568 19.550 -1.255 -99.200 -91.000 TYR 24 0.840 8.309 3.615 6.743 -99.200 -91.000 TRP 40 1.040 2.397 16.362 -3.604 -99.200 -91.000 TRP6 40 1.020 4.304 16.285 -2.216 -99.200 -91.000 TYR 43 0.840 4.075 5.096 -7.460 -99.200 -91.000 HIS 47 0.900 7.805 -8.749 2.916 -99.200 -91.000 TYR 58 0.840 5.635 -12.760 -6.222 -99.200 -91.000 PHE 61 1.000 -0.730 -4.729 -1.282 -99.200 -91.000 TYR 71 0.840 -3.054 14.571 3.189 -99.200 -91.000 HIS 73 0.900 -8.799 21.078 4.292 -99.200 -91.000 HIS 92 0.900 -13.963 -5.474 -2.078 -99.200 -91.000 HIS 100 0.900 -12.883 3.417 9.463 -99.200 -91.000 TYR 112 0.840 4.321 6.024 11.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA4 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 2dayA4 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.63 2dayA4 SER 2 H -0.01 0.11 0.03 -0.55 8.46 8.05 2dayA4 SER 2 HA -0.00 0.00 0.33 -0.75 4.49 4.07 2dayA4 SER 2 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2dayA4 SER 2 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2dayA4 SER 3 H -0.00 0.20 0.26 -0.55 8.46 8.37 2dayA4 SER 3 HA -0.01 0.11 0.92 -0.75 4.49 4.76 2dayA4 SER 3 HB2 -0.00 0.16 -0.04 -0.04 3.95 4.02 2dayA4 SER 3 HB3 0.00 -0.04 0.21 -0.04 3.93 4.07 2dayA4 GLY 4 H -0.01 0.24 -0.12 -0.55 8.43 7.99 2dayA4 GLY 4 HA2 0.01 0.00 0.44 -0.51 4.01 3.96 2dayA4 GLY 4 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 2dayA4 SER 5 H 0.02 0.12 0.07 -0.55 8.46 8.12 2dayA4 SER 5 HA 0.00 0.14 0.36 -0.75 4.49 4.25 2dayA4 SER 5 HB2 0.06 0.02 0.00 -0.04 3.95 3.99 2dayA4 SER 5 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2dayA4 SER 6 H 0.05 0.03 -0.02 -0.55 8.46 7.97 2dayA4 SER 6 HA 0.06 0.01 0.29 -0.75 4.49 4.10 2dayA4 SER 6 HB2 0.06 0.22 -0.17 -0.04 3.95 4.01 2dayA4 SER 6 HB3 0.06 -0.07 0.18 -0.04 3.93 4.06 2dayA4 GLY 7 H 0.11 -0.08 -0.24 -0.55 8.43 7.67 2dayA4 GLY 7 HA2 0.28 0.27 0.69 -0.51 4.01 4.74 2dayA4 GLY 7 HA3 0.24 0.01 0.20 -0.51 4.01 3.95 2dayA4 GLU 8 H 0.38 0.19 0.10 -0.55 8.60 8.73 2dayA4 GLU 8 HA 0.11 0.14 0.88 -0.75 4.29 4.68 2dayA4 GLU 8 HB2 0.29 0.04 -0.01 -0.04 2.09 2.37 2dayA4 GLU 8 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2dayA4 GLU 8 HG2 0.08 0.03 -0.19 -0.04 2.34 2.21 2dayA4 GLU 8 HG3 0.18 0.04 -0.01 -0.04 2.34 2.51 2dayA4 GLU 9 H 0.08 0.15 0.12 -0.55 8.60 8.40 2dayA4 GLU 9 HA 0.09 0.12 0.46 -0.75 4.29 4.21 2dayA4 GLU 9 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 2dayA4 GLU 9 HB3 0.04 -0.03 0.11 -0.04 1.99 2.08 2dayA4 GLU 9 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 2dayA4 GLU 9 HG3 0.04 0.01 -0.14 -0.04 2.34 2.21 2dayA4 ASP 10 H 0.05 0.04 -0.06 -0.55 8.40 7.89 2dayA4 ASP 10 HA 0.07 0.13 0.73 -0.75 4.63 4.81 2dayA4 ASP 10 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 2dayA4 ASP 10 HB3 0.02 0.03 0.06 -0.04 2.70 2.76 2dayA4 TRP 11 H 0.16 0.32 0.03 -0.55 7.97 7.93 2dayA4 TRP 11 HA -0.04 0.08 0.53 -0.75 4.62 4.43 2dayA4 TRP 11 HB2 -0.07 0.09 -0.46 -0.04 3.23 2.75 2dayA4 TRP 11 HB3 -0.17 -0.03 -0.03 -0.04 3.23 2.96 2dayA4 TRP 11 HD1 -0.02 -0.32 0.14 -0.04 7.22 6.98 2dayA4 TRP 11 HE1 0.10 0.08 -0.10 -0.04 10.20 10.25 2dayA4 TRP 11 HE3 -0.10 -0.10 0.03 -0.04 7.59 7.38 2dayA4 TRP 11 HZ2 -0.15 0.34 0.08 -0.04 7.44 7.67 2dayA4 TRP 11 HZ3 0.09 0.03 0.06 -0.04 7.13 7.26 2dayA4 TRP 11 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 2dayA4 VAL 12 H 0.39 0.26 0.14 -0.55 8.24 8.48 2dayA4 VAL 12 HA 0.05 0.12 0.54 -0.75 4.13 4.08 2dayA4 VAL 12 HB 0.07 0.08 0.10 -0.04 2.12 2.33 2dayA4 VAL 12 HG13 0.24 -0.01 0.03 -0.04 0.97 1.19 2dayA4 VAL 12 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2dayA4 LEU 13 H 0.13 0.17 -0.06 -0.55 8.37 8.06 2dayA4 LEU 13 HA -0.38 -0.03 0.34 -0.75 4.35 3.53 2dayA4 LEU 13 HB2 -1.39 0.03 0.05 -0.04 1.64 0.29 2dayA4 LEU 13 HB3 -2.05 0.06 0.06 -0.04 1.64 -0.33 2dayA4 LEU 13 HG -1.84 0.02 -0.34 -0.04 1.64 -0.56 2dayA4 LEU 13 HD13 -0.71 -0.03 -0.06 -0.04 0.93 0.08 2dayA4 LEU 13 HD23 -2.74 0.03 -0.00 -0.04 0.89 -1.86 2dayA4 PRO 14 HA -0.41 0.04 0.43 -0.51 4.44 3.98 2dayA4 PRO 14 HB2 -0.12 0.06 -0.04 -0.04 2.28 2.14 2dayA4 PRO 14 HB3 -0.79 0.02 0.06 -0.04 2.02 1.27 2dayA4 PRO 14 HG2 -0.18 0.33 0.00 -0.04 2.03 2.14 2dayA4 PRO 14 HG3 -0.44 0.07 -0.01 -0.04 2.03 1.62 2dayA4 PRO 14 HD2 -0.63 -0.12 -0.77 -0.04 3.68 2.12 2dayA4 PRO 14 HD3 -2.15 0.16 -0.01 -0.04 3.65 1.61 2dayA4 SER 15 H -0.17 0.27 -0.38 -0.55 8.46 7.62 2dayA4 SER 15 HA -0.03 0.06 0.48 -0.75 4.49 4.25 2dayA4 SER 15 HB2 -0.02 0.01 0.25 -0.04 3.95 4.15 2dayA4 SER 15 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 2dayA4 GLU 16 H -0.09 0.58 -0.15 -0.55 8.60 8.39 2dayA4 GLU 16 HA -0.03 0.12 0.63 -0.75 4.29 4.26 2dayA4 GLU 16 HB2 -0.03 0.09 0.13 -0.04 2.09 2.25 2dayA4 GLU 16 HB3 0.02 -0.09 0.05 -0.04 1.99 1.92 2dayA4 GLU 16 HG2 -0.00 0.30 -0.02 -0.04 2.34 2.57 2dayA4 GLU 16 HG3 0.05 -0.16 0.01 -0.04 2.34 2.19 2dayA4 VAL 17 H -0.08 0.49 0.05 -0.55 8.24 8.14 2dayA4 VAL 17 HA 0.03 -0.02 0.38 -0.75 4.13 3.77 2dayA4 VAL 17 HB 0.06 0.09 0.10 -0.04 2.12 2.33 2dayA4 VAL 17 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.95 2dayA4 VAL 17 HG23 -0.04 0.03 0.06 -0.04 0.95 0.95 2dayA4 GLU 18 H -0.01 0.38 -0.44 -0.55 8.60 7.99 2dayA4 GLU 18 HA 0.02 0.02 0.32 -0.75 4.29 3.90 2dayA4 GLU 18 HB2 -0.01 0.15 0.04 -0.04 2.09 2.23 2dayA4 GLU 18 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 2dayA4 GLU 18 HG2 0.03 0.05 0.10 -0.04 2.34 2.48 2dayA4 GLU 18 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2dayA4 VAL 19 H -0.02 0.31 -0.48 -0.55 8.24 7.51 2dayA4 VAL 19 HA -0.04 0.09 0.55 -0.75 4.13 3.98 2dayA4 VAL 19 HB -0.05 0.10 0.15 -0.04 2.12 2.27 2dayA4 VAL 19 HG13 -0.09 -0.02 -0.06 -0.04 0.97 0.76 2dayA4 VAL 19 HG23 -0.04 0.04 0.05 -0.04 0.95 0.96 2dayA4 LEU 20 H -0.01 0.37 -0.05 -0.55 8.37 8.14 2dayA4 LEU 20 HA -0.13 0.02 0.38 -0.75 4.35 3.87 2dayA4 LEU 20 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 2dayA4 LEU 20 HB3 0.17 -0.00 -0.03 -0.04 1.64 1.74 2dayA4 LEU 20 HG 0.06 0.26 -0.03 -0.04 1.64 1.89 2dayA4 LEU 20 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.82 2dayA4 LEU 20 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.07 2dayA4 GLU 21 H 0.02 0.58 -0.04 -0.55 8.60 8.61 2dayA4 GLU 21 HA 0.05 0.11 0.02 -0.75 4.29 3.72 2dayA4 GLU 21 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 2dayA4 GLU 21 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 2dayA4 GLU 21 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 2dayA4 GLU 21 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 2dayA4 SER 22 H -0.03 0.22 -0.60 -0.55 8.46 7.51 2dayA4 SER 22 HA -0.02 -0.03 0.32 -0.75 4.49 4.01 2dayA4 SER 22 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.98 2dayA4 SER 22 HB3 -0.06 0.29 0.12 -0.04 3.93 4.25 2dayA4 ILE 23 H -0.15 0.48 -0.19 -0.55 8.25 7.84 2dayA4 ILE 23 HA -0.09 0.06 0.69 -0.75 4.18 4.09 2dayA4 ILE 23 HB -0.71 0.00 0.19 -0.04 1.89 1.33 2dayA4 ILE 23 HG12 -0.11 -0.04 0.02 -0.04 1.49 1.31 2dayA4 ILE 23 HG13 -0.14 0.04 0.02 -0.04 1.21 1.08 2dayA4 ILE 23 HG23 -0.24 -0.03 -0.08 -0.04 0.93 0.54 2dayA4 ILE 23 HD13 -0.16 -0.03 -0.01 -0.04 0.88 0.64 2dayA4 TYR 24 H -0.28 0.62 -0.01 -0.55 8.29 8.06 2dayA4 TYR 24 HA 0.01 0.09 0.68 -0.75 4.56 4.59 2dayA4 TYR 24 HB2 0.02 0.00 -0.06 -0.04 3.06 2.97 2dayA4 TYR 24 HB3 0.00 -0.07 -0.03 -0.04 2.98 2.84 2dayA4 TYR 24 HD2 0.02 0.02 -0.16 -0.04 7.15 6.98 2dayA4 TYR 24 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2dayA4 LEU 25 H 0.05 0.29 -0.72 -0.55 8.37 7.45 2dayA4 LEU 25 HA 0.04 0.05 0.35 -0.75 4.35 4.03 2dayA4 LEU 25 HB2 0.04 -0.10 0.12 -0.04 1.64 1.66 2dayA4 LEU 25 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.55 2dayA4 LEU 25 HG 0.01 0.29 0.05 -0.04 1.64 1.95 2dayA4 LEU 25 HD13 0.01 -0.03 0.05 -0.04 0.93 0.91 2dayA4 LEU 25 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.74 2dayA4 ASP 26 H 0.06 -0.00 -0.13 -0.55 8.40 7.78 2dayA4 ASP 26 HA 0.03 0.22 0.78 -0.75 4.63 4.91 2dayA4 ASP 26 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2dayA4 ASP 26 HB3 0.03 -0.09 0.11 -0.04 2.70 2.71 2dayA4 GLU 27 H 0.06 0.00 0.01 -0.55 8.60 8.13 2dayA4 GLU 27 HA 0.00 -0.01 0.35 -0.75 4.29 3.87 2dayA4 GLU 27 HB2 0.07 -0.02 0.04 -0.04 2.09 2.13 2dayA4 GLU 27 HB3 -0.08 0.03 0.10 -0.04 1.99 2.00 2dayA4 GLU 27 HG2 0.02 0.01 0.10 -0.04 2.34 2.43 2dayA4 GLU 27 HG3 0.07 -0.07 0.12 -0.04 2.34 2.43 2dayA4 LEU 28 H 0.10 0.34 -0.88 -0.55 8.37 7.38 2dayA4 LEU 28 HA 0.03 0.16 1.05 -0.75 4.35 4.83 2dayA4 LEU 28 HB2 0.16 -0.14 -0.07 -0.04 1.64 1.54 2dayA4 LEU 28 HB3 0.16 0.18 -0.07 -0.04 1.64 1.87 2dayA4 LEU 28 HG 0.15 -0.15 -0.10 -0.04 1.64 1.50 2dayA4 LEU 28 HD13 0.06 0.02 -0.37 -0.04 0.93 0.59 2dayA4 LEU 28 HD23 0.02 0.03 0.09 -0.04 0.89 0.99 2dayA4 GLN 29 H 0.05 0.52 0.31 -0.55 8.47 8.81 2dayA4 GLN 29 HA 0.05 0.20 0.92 -0.75 4.36 4.78 2dayA4 GLN 29 HB2 0.18 -0.09 0.04 -0.04 2.15 2.24 2dayA4 GLN 29 HB3 0.15 -0.05 -0.04 -0.04 2.02 2.04 2dayA4 GLN 29 HG2 0.05 0.02 0.03 -0.04 2.40 2.45 2dayA4 GLN 29 HG3 0.06 0.24 -0.50 -0.04 2.39 2.14 2dayA4 GLN 29 HE21 0.04 0.01 -0.05 -0.04 6.97 6.94 2dayA4 GLN 29 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 2dayA4 VAL 30 H 0.01 0.26 0.19 -0.55 8.24 8.15 2dayA4 VAL 30 HA -0.08 0.27 1.14 -0.75 4.13 4.70 2dayA4 VAL 30 HB -0.02 0.00 0.08 -0.04 2.12 2.14 2dayA4 VAL 30 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2dayA4 VAL 30 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 2dayA4 ILE 31 H -0.19 0.60 0.23 -0.55 8.25 8.33 2dayA4 ILE 31 HA -0.16 0.17 0.95 -0.75 4.18 4.39 2dayA4 ILE 31 HB -0.17 -0.04 0.17 -0.04 1.89 1.80 2dayA4 ILE 31 HG12 0.11 0.01 -0.10 -0.04 1.49 1.46 2dayA4 ILE 31 HG13 0.02 0.07 -0.31 -0.04 1.21 0.95 2dayA4 ILE 31 HG23 -0.10 0.03 -0.16 -0.04 0.93 0.65 2dayA4 ILE 31 HD13 -0.09 0.03 -0.25 -0.04 0.88 0.53 2dayA4 LYS 32 H -0.30 0.20 0.02 -0.55 8.42 7.78 2dayA4 LYS 32 HA -1.16 -0.05 0.32 -0.75 4.32 2.68 2dayA4 LYS 32 HB2 -0.24 -0.01 0.12 -0.04 1.87 1.70 2dayA4 LYS 32 HB3 -0.31 0.07 -0.03 -0.04 1.79 1.48 2dayA4 LYS 32 HG2 -0.24 0.01 0.05 -0.04 1.46 1.23 2dayA4 LYS 32 HG3 -0.14 0.00 0.02 -0.04 1.46 1.30 2dayA4 LYS 32 HD2 -0.14 0.00 -0.01 -0.04 1.69 1.51 2dayA4 LYS 32 HD3 -0.60 -0.02 0.01 -0.04 1.68 1.03 2dayA4 LYS 32 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.01 2dayA4 LYS 32 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 2dayA4 GLY 33 H -2.02 -0.02 0.25 -0.55 8.43 6.10 2dayA4 GLY 33 HA2 -0.35 0.01 0.33 -0.51 4.01 3.49 2dayA4 GLY 33 HA3 -0.55 0.05 0.31 -0.51 4.01 3.31 2dayA4 ASN 34 H -0.13 0.07 0.16 -0.55 8.53 8.09 2dayA4 ASN 34 HA -0.04 0.16 0.65 -0.75 4.76 4.77 2dayA4 ASN 34 HB2 -0.07 0.04 0.14 -0.04 2.88 2.95 2dayA4 ASN 34 HB3 -0.03 -0.07 0.20 -0.04 2.79 2.85 2dayA4 ASN 34 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.89 2dayA4 ASN 34 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 2dayA4 GLY 35 H 0.05 0.39 0.16 -0.55 8.43 8.49 2dayA4 GLY 35 HA2 0.06 -0.03 0.38 -0.51 4.01 3.90 2dayA4 GLY 35 HA3 0.05 0.15 0.82 -0.51 4.01 4.52 2dayA4 ARG 36 H 0.08 0.10 0.17 -0.55 8.46 8.25 2dayA4 ARG 36 HA 0.18 0.20 0.57 -0.75 4.34 4.54 2dayA4 ARG 36 HB2 0.06 -0.05 0.15 -0.04 1.90 2.01 2dayA4 ARG 36 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 2dayA4 ARG 36 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 2dayA4 ARG 36 HG3 0.11 0.04 0.04 -0.04 1.67 1.82 2dayA4 ARG 36 HD2 0.09 0.09 -0.08 -0.04 3.22 3.29 2dayA4 ARG 36 HD3 0.09 -0.04 0.11 -0.04 3.22 3.34 2dayA4 THR 37 H 0.07 0.04 -0.14 -0.55 8.28 7.70 2dayA4 THR 37 HA 0.07 0.14 0.62 -0.75 4.39 4.46 2dayA4 THR 37 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 2dayA4 THR 37 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 2dayA4 SER 38 H 0.15 0.31 -0.98 -0.55 8.46 7.39 2dayA4 SER 38 HA 0.09 0.15 0.76 -0.75 4.49 4.73 2dayA4 SER 38 HB2 0.06 -0.04 -0.28 -0.04 3.95 3.65 2dayA4 SER 38 HB3 0.08 0.09 -0.29 -0.04 3.93 3.77 2dayA4 PRO 39 HA 0.29 0.04 0.44 -0.51 4.44 4.69 2dayA4 PRO 39 HB2 0.12 0.10 -0.34 -0.04 2.28 2.12 2dayA4 PRO 39 HB3 0.14 -0.15 -0.05 -0.04 2.02 1.92 2dayA4 PRO 39 HG2 0.08 0.04 0.01 -0.04 2.03 2.12 2dayA4 PRO 39 HG3 0.08 -0.00 0.00 -0.04 2.03 2.08 2dayA4 PRO 39 HD2 0.08 0.11 0.16 -0.04 3.68 3.99 2dayA4 PRO 39 HD3 0.10 0.11 0.03 -0.04 3.65 3.85 2dayA4 TRP 40 H 0.41 0.36 0.27 -0.55 7.97 8.47 2dayA4 TRP 40 HA -0.09 0.05 0.49 -0.75 4.62 4.32 2dayA4 TRP 40 HB2 -0.27 0.05 0.21 -0.04 3.23 3.18 2dayA4 TRP 40 HB3 -0.24 -0.01 0.05 -0.04 3.23 2.98 2dayA4 TRP 40 HD1 -0.04 0.14 0.11 -0.04 7.22 7.39 2dayA4 TRP 40 HE1 -0.07 0.09 0.07 -0.04 10.20 10.25 2dayA4 TRP 40 HE3 -0.29 0.03 -0.05 -0.04 7.59 7.25 2dayA4 TRP 40 HZ2 -0.15 0.02 0.02 -0.04 7.44 7.29 2dayA4 TRP 40 HZ3 -0.21 -0.01 -0.04 -0.04 7.13 6.83 2dayA4 TRP 40 HH2 -0.16 0.02 0.01 -0.04 7.19 7.01 2dayA4 GLU 41 H -0.14 0.23 0.31 -0.55 8.60 8.45 2dayA4 GLU 41 HA -0.12 0.28 1.07 -0.75 4.29 4.77 2dayA4 GLU 41 HB2 -0.10 0.08 0.00 -0.04 2.09 2.03 2dayA4 GLU 41 HB3 -0.26 -0.07 0.03 -0.04 1.99 1.65 2dayA4 GLU 41 HG2 -0.18 -0.03 -0.08 -0.04 2.34 2.01 2dayA4 GLU 41 HG3 -0.47 -0.05 0.01 -0.04 2.34 1.78 2dayA4 ILE 42 H -0.32 0.30 0.27 -0.55 8.25 7.96 2dayA4 ILE 42 HA -0.24 0.25 1.04 -0.75 4.18 4.47 2dayA4 ILE 42 HB -0.08 -0.02 0.15 -0.04 1.89 1.90 2dayA4 ILE 42 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 2dayA4 ILE 42 HG13 -0.03 -0.05 -0.80 -0.04 1.21 0.28 2dayA4 ILE 42 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 2dayA4 ILE 42 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.69 2dayA4 TYR 43 H -0.09 0.66 0.37 -0.55 8.29 8.68 2dayA4 TYR 43 HA 0.00 0.30 1.04 -0.75 4.56 5.14 2dayA4 TYR 43 HB2 -0.01 0.00 0.01 -0.04 3.06 3.03 2dayA4 TYR 43 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.93 2dayA4 TYR 43 HD2 -0.00 0.04 -0.13 -0.04 7.15 7.02 2dayA4 TYR 43 HE2 -0.00 0.00 -0.12 -0.04 6.85 6.68 2dayA4 ILE 44 H 0.11 0.19 0.20 -0.55 8.25 8.20 2dayA4 ILE 44 HA -0.00 0.25 0.65 -0.75 4.18 4.32 2dayA4 ILE 44 HB -0.03 0.07 -0.08 -0.04 1.89 1.82 2dayA4 ILE 44 HG12 -0.16 -0.05 -0.19 -0.04 1.49 1.06 2dayA4 ILE 44 HG13 -0.11 0.33 0.25 -0.04 1.21 1.64 2dayA4 ILE 44 HG23 -0.06 -0.03 0.00 -0.04 0.93 0.80 2dayA4 ILE 44 HD13 -0.23 -0.04 -0.09 -0.04 0.88 0.48 2dayA4 THR 45 H -0.07 0.40 0.25 -0.55 8.28 8.32 2dayA4 THR 45 HA -0.16 0.16 1.03 -0.75 4.39 4.66 2dayA4 THR 45 HB -0.03 0.01 0.13 -0.04 4.32 4.38 2dayA4 THR 45 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 2dayA4 LEU 46 H -0.37 0.38 0.31 -0.55 8.37 8.15 2dayA4 LEU 46 HA -0.23 0.15 0.92 -0.75 4.35 4.43 2dayA4 LEU 46 HB2 -0.57 0.02 0.03 -0.04 1.64 1.08 2dayA4 LEU 46 HB3 -0.25 0.03 -0.05 -0.04 1.64 1.32 2dayA4 LEU 46 HG -0.27 -0.09 -0.61 -0.04 1.64 0.63 2dayA4 LEU 46 HD13 -0.17 0.01 -0.14 -0.04 0.93 0.59 2dayA4 LEU 46 HD23 -0.22 0.03 -0.08 -0.04 0.89 0.58 2dayA4 HIS 47 H -0.51 0.20 0.18 -0.55 8.41 7.74 2dayA4 HIS 47 HA -0.10 0.23 1.00 -0.75 4.63 5.00 2dayA4 HIS 47 HB2 -0.08 0.09 0.02 -0.04 3.26 3.26 2dayA4 HIS 47 HB3 -0.10 0.02 -0.02 -0.04 3.20 3.06 2dayA4 HIS 47 HD2 -0.08 0.01 -0.10 -0.04 6.97 6.76 2dayA4 HIS 47 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2dayA4 PRO 48 HA -0.01 0.09 0.41 -0.51 4.44 4.41 2dayA4 PRO 48 HB2 0.01 -0.13 0.05 -0.04 2.28 2.17 2dayA4 PRO 48 HB3 0.02 0.11 0.05 -0.04 2.02 2.16 2dayA4 PRO 48 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 2dayA4 PRO 48 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2dayA4 PRO 48 HD2 0.02 0.31 0.24 -0.04 3.68 4.21 2dayA4 PRO 48 HD3 0.03 0.13 0.10 -0.04 3.65 3.87 2dayA4 ALA 49 H -0.03 0.27 0.17 -0.55 8.40 8.27 2dayA4 ALA 49 HA 0.06 0.10 0.59 -0.75 4.34 4.34 2dayA4 ALA 49 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 2dayA4 THR 50 H 0.02 0.21 -0.69 -0.55 8.28 7.27 2dayA4 THR 50 HA 0.01 0.27 0.96 -0.75 4.39 4.88 2dayA4 THR 50 HB 0.00 -0.08 0.04 -0.04 4.32 4.24 2dayA4 THR 50 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2dayA4 ALA 51 H 0.01 0.15 0.03 -0.55 8.40 8.05 2dayA4 ALA 51 HA 0.01 0.19 0.60 -0.75 4.34 4.39 2dayA4 ALA 51 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 2dayA4 GLU 52 H 0.01 0.37 -0.85 -0.55 8.60 7.59 2dayA4 GLU 52 HA 0.01 0.06 0.15 -0.75 4.29 3.76 2dayA4 GLU 52 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2dayA4 GLU 52 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 2dayA4 GLU 52 HG2 0.01 -0.02 -0.77 -0.04 2.34 1.53 2dayA4 GLU 52 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.27 2dayA4 ASP 53 H 0.02 -0.05 -0.60 -0.55 8.40 7.22 2dayA4 ASP 53 HA 0.00 0.05 0.22 -0.75 4.63 4.15 2dayA4 ASP 53 HB2 0.02 -0.06 -0.07 -0.04 2.71 2.55 2dayA4 ASP 53 HB3 -0.00 0.05 -0.11 -0.04 2.70 2.60 2dayA4 GLN 54 H 0.01 0.42 -0.21 -0.55 8.47 8.15 2dayA4 GLN 54 HA 0.01 -0.02 0.40 -0.75 4.36 4.00 2dayA4 GLN 54 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 2dayA4 GLN 54 HB3 0.02 -0.32 0.03 -0.04 2.02 1.70 2dayA4 GLN 54 HG2 0.01 0.17 0.00 -0.04 2.40 2.54 2dayA4 GLN 54 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 2dayA4 GLN 54 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2dayA4 GLN 54 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2dayA4 ASP 55 H 0.01 0.05 0.22 -0.55 8.40 8.13 2dayA4 ASP 55 HA 0.02 0.19 0.50 -0.75 4.63 4.58 2dayA4 ASP 55 HB2 0.01 -0.10 0.16 -0.04 2.71 2.73 2dayA4 ASP 55 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 2dayA4 SER 56 H 0.02 -0.02 -0.00 -0.55 8.46 7.91 2dayA4 SER 56 HA 0.02 0.10 0.44 -0.75 4.49 4.30 2dayA4 SER 56 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2dayA4 SER 56 HB3 0.02 -0.07 0.12 -0.04 3.93 3.95 2dayA4 GLN 57 H 0.03 -0.04 -0.15 -0.55 8.47 7.76 2dayA4 GLN 57 HA 0.06 0.04 0.54 -0.75 4.36 4.25 2dayA4 GLN 57 HB2 0.03 -0.07 0.07 -0.04 2.15 2.14 2dayA4 GLN 57 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2dayA4 GLN 57 HG2 0.03 0.08 -0.20 -0.04 2.40 2.27 2dayA4 GLN 57 HG3 0.04 -0.00 0.03 -0.04 2.39 2.41 2dayA4 GLN 57 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 2dayA4 GLN 57 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2dayA4 TYR 58 H 0.17 0.12 0.22 -0.55 8.29 8.25 2dayA4 TYR 58 HA 0.00 0.26 0.86 -0.75 4.56 4.92 2dayA4 TYR 58 HB2 -0.00 0.11 -0.02 -0.04 3.06 3.10 2dayA4 TYR 58 HB3 0.00 -0.02 0.11 -0.04 2.98 3.02 2dayA4 TYR 58 HD2 0.00 0.00 -0.15 -0.04 7.15 6.97 2dayA4 TYR 58 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 2dayA4 VAL 59 H -0.67 0.27 0.11 -0.55 8.24 7.40 2dayA4 VAL 59 HA -0.43 0.00 0.45 -0.75 4.13 3.40 2dayA4 VAL 59 HB -0.07 0.14 -0.03 -0.04 2.12 2.11 2dayA4 VAL 59 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.76 2dayA4 VAL 59 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 2dayA4 CYS 60 H -0.21 0.40 0.18 -0.55 8.50 8.32 2dayA4 CYS 60 HA -0.05 0.14 0.60 -0.75 4.58 4.51 2dayA4 CYS 60 HB2 -0.24 0.12 -0.18 -0.04 2.97 2.63 2dayA4 CYS 60 HB3 -0.08 -0.06 -0.09 -0.04 2.97 2.70 2dayA4 PHE 61 H -0.18 0.44 0.33 -0.55 8.34 8.38 2dayA4 PHE 61 HA 0.02 0.20 0.73 -0.75 4.62 4.81 2dayA4 PHE 61 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 2dayA4 PHE 61 HB3 -0.01 0.02 -0.23 -0.04 3.06 2.79 2dayA4 PHE 61 HD2 -0.00 0.02 -0.33 -0.04 7.28 6.93 2dayA4 PHE 61 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 2dayA4 PHE 61 HZ -0.02 0.05 -0.04 -0.04 7.32 7.26 2dayA4 THR 62 H 0.17 0.41 0.21 -0.55 8.28 8.52 2dayA4 THR 62 HA -0.10 0.25 0.94 -0.75 4.39 4.73 2dayA4 THR 62 HB 0.07 -0.02 0.21 -0.04 4.32 4.54 2dayA4 THR 62 HG23 0.05 0.00 -0.13 -0.04 1.22 1.11 2dayA4 LEU 63 H -0.09 0.62 0.38 -0.55 8.37 8.74 2dayA4 LEU 63 HA 0.29 0.10 0.79 -0.75 4.35 4.77 2dayA4 LEU 63 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 2dayA4 LEU 63 HB3 0.03 -0.03 0.13 -0.04 1.64 1.73 2dayA4 LEU 63 HG 0.38 -0.02 -0.04 -0.04 1.64 1.92 2dayA4 LEU 63 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2dayA4 LEU 63 HD23 0.10 -0.00 -0.25 -0.04 0.89 0.70 2dayA4 VAL 64 H 0.15 0.55 0.44 -0.55 8.24 8.83 2dayA4 VAL 64 HA 0.11 0.28 0.98 -0.75 4.13 4.75 2dayA4 VAL 64 HB 0.12 -0.00 0.05 -0.04 2.12 2.25 2dayA4 VAL 64 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2dayA4 VAL 64 HG23 0.26 -0.01 -0.12 -0.04 0.95 1.05 2dayA4 LEU 65 H -0.07 0.57 0.35 -0.55 8.37 8.66 2dayA4 LEU 65 HA 0.02 0.33 0.92 -0.75 4.35 4.87 2dayA4 LEU 65 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.63 2dayA4 LEU 65 HB3 0.01 -0.05 -0.10 -0.04 1.64 1.46 2dayA4 LEU 65 HG 0.03 0.02 -0.66 -0.04 1.64 0.99 2dayA4 LEU 65 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2dayA4 LEU 65 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 2dayA4 GLN 66 H 0.03 0.65 0.11 -0.55 8.47 8.71 2dayA4 GLN 66 HA 0.01 0.40 1.01 -0.75 4.36 5.03 2dayA4 GLN 66 HB2 0.04 0.01 0.18 -0.04 2.15 2.34 2dayA4 GLN 66 HB3 0.06 -0.03 0.04 -0.04 2.02 2.04 2dayA4 GLN 66 HG2 0.03 0.13 -0.08 -0.04 2.40 2.43 2dayA4 GLN 66 HG3 0.01 -0.08 -0.15 -0.04 2.39 2.12 2dayA4 GLN 66 HE21 0.05 0.02 -0.07 -0.04 6.97 6.92 2dayA4 GLN 66 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.62 2dayA4 VAL 67 H 0.02 0.39 0.02 -0.55 8.24 8.13 2dayA4 VAL 67 HA 0.06 0.06 0.59 -0.75 4.13 4.08 2dayA4 VAL 67 HB -0.21 -0.06 0.15 -0.04 2.12 1.97 2dayA4 VAL 67 HG13 -0.72 0.01 -0.01 -0.04 0.97 0.20 2dayA4 VAL 67 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 2dayA4 PRO 68 HA 0.19 0.09 0.40 -0.51 4.44 4.61 2dayA4 PRO 68 HB2 0.14 -0.17 0.07 -0.04 2.28 2.28 2dayA4 PRO 68 HB3 0.12 0.10 0.11 -0.04 2.02 2.31 2dayA4 PRO 68 HG2 0.22 -0.12 -0.11 -0.04 2.03 1.97 2dayA4 PRO 68 HG3 0.13 0.17 -0.07 -0.04 2.03 2.23 2dayA4 PRO 68 HD2 0.22 0.06 0.09 -0.04 3.68 4.02 2dayA4 PRO 68 HD3 0.13 0.32 0.37 -0.04 3.65 4.42 2dayA4 ALA 69 H 0.17 0.13 0.13 -0.55 8.40 8.28 2dayA4 ALA 69 HA 0.18 0.16 0.48 -0.75 4.34 4.40 2dayA4 ALA 69 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2dayA4 GLU 70 H 0.07 0.02 -0.03 -0.55 8.60 8.12 2dayA4 GLU 70 HA 0.01 0.08 0.32 -0.75 4.29 3.94 2dayA4 GLU 70 HB2 0.09 -0.04 0.03 -0.04 2.09 2.13 2dayA4 GLU 70 HB3 0.11 -0.04 -0.18 -0.04 1.99 1.84 2dayA4 GLU 70 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 2dayA4 GLU 70 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2dayA4 TYR 71 H 0.28 0.02 -0.60 -0.55 8.29 7.44 2dayA4 TYR 71 HA 0.09 -0.06 0.04 -0.75 4.56 3.88 2dayA4 TYR 71 HB2 0.14 0.10 0.03 -0.04 3.06 3.28 2dayA4 TYR 71 HB3 0.37 0.23 -0.05 -0.04 2.98 3.49 2dayA4 TYR 71 HD2 0.23 0.07 -0.29 -0.04 7.15 7.12 2dayA4 TYR 71 HE2 -0.02 -0.11 -0.02 -0.04 6.85 6.67 2dayA4 PRO 72 HA -1.55 0.14 0.31 -0.51 4.44 2.82 2dayA4 PRO 72 HB2 -0.43 -0.22 -0.02 -0.04 2.28 1.56 2dayA4 PRO 72 HB3 -0.83 0.05 -0.01 -0.04 2.02 1.20 2dayA4 PRO 72 HG2 -0.44 0.05 0.06 -0.04 2.03 1.67 2dayA4 PRO 72 HG3 -0.24 0.07 -0.08 -0.04 2.03 1.74 2dayA4 PRO 72 HD2 -0.20 0.20 0.40 -0.04 3.68 4.04 2dayA4 PRO 72 HD3 0.09 -0.11 0.24 -0.04 3.65 3.83 2dayA4 HIS 73 H -0.38 0.38 -0.09 -0.55 8.41 7.78 2dayA4 HIS 73 HA -0.07 -0.00 0.28 -0.75 4.63 4.09 2dayA4 HIS 73 HB2 -0.03 0.04 -0.14 -0.04 3.26 3.09 2dayA4 HIS 73 HB3 -0.04 -0.04 -0.03 -0.04 3.20 3.05 2dayA4 HIS 73 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.90 2dayA4 HIS 73 HE1 -0.07 -0.02 0.04 -0.04 7.75 7.65 2dayA4 GLU 74 H 0.09 -0.04 -1.04 -0.55 8.60 7.06 2dayA4 GLU 74 HA 0.05 0.17 0.92 -0.75 4.29 4.68 2dayA4 GLU 74 HB2 0.09 -0.09 -0.13 -0.04 2.09 1.91 2dayA4 GLU 74 HB3 0.13 -0.07 -0.09 -0.04 1.99 1.92 2dayA4 GLU 74 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 2dayA4 GLU 74 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 2dayA4 VAL 75 H 0.04 0.09 0.10 -0.55 8.24 7.93 2dayA4 VAL 75 HA 0.06 0.12 0.42 -0.75 4.13 3.98 2dayA4 VAL 75 HB 0.04 0.07 -0.00 -0.04 2.12 2.19 2dayA4 VAL 75 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 2dayA4 VAL 75 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 2dayA4 PRO 76 HA 0.12 0.16 0.46 -0.51 4.44 4.67 2dayA4 PRO 76 HB2 0.06 0.02 -0.28 -0.04 2.28 2.05 2dayA4 PRO 76 HB3 0.10 -0.04 -0.07 -0.04 2.02 1.97 2dayA4 PRO 76 HG2 0.09 0.04 0.01 -0.04 2.03 2.13 2dayA4 PRO 76 HG3 0.17 -0.05 0.01 -0.04 2.03 2.11 2dayA4 PRO 76 HD2 0.10 0.08 0.17 -0.04 3.68 3.98 2dayA4 PRO 76 HD3 0.27 0.15 0.20 -0.04 3.65 4.23 2dayA4 GLN 77 H 0.07 0.52 0.27 -0.55 8.47 8.80 2dayA4 GLN 77 HA 0.05 0.02 0.42 -0.75 4.36 4.10 2dayA4 GLN 77 HB2 0.06 0.06 0.22 -0.04 2.15 2.45 2dayA4 GLN 77 HB3 0.05 -0.09 0.15 -0.04 2.02 2.09 2dayA4 GLN 77 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.36 2dayA4 GLN 77 HG3 0.05 0.07 -0.10 -0.04 2.39 2.36 2dayA4 GLN 77 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 2dayA4 GLN 77 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 2dayA4 ILE 78 H 0.05 0.13 0.23 -0.55 8.25 8.11 2dayA4 ILE 78 HA 0.05 0.25 0.88 -0.75 4.18 4.61 2dayA4 ILE 78 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 2dayA4 ILE 78 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.40 2dayA4 ILE 78 HG13 0.05 0.24 -0.08 -0.04 1.21 1.37 2dayA4 ILE 78 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 2dayA4 ILE 78 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.67 2dayA4 SER 79 H 0.07 0.64 0.33 -0.55 8.46 8.95 2dayA4 SER 79 HA 0.05 0.09 0.71 -0.75 4.49 4.58 2dayA4 SER 79 HB2 0.07 -0.01 -0.10 -0.04 3.95 3.87 2dayA4 SER 79 HB3 0.06 -0.00 0.01 -0.04 3.93 3.96 2dayA4 ILE 80 H 0.04 0.16 0.17 -0.55 8.25 8.08 2dayA4 ILE 80 HA 0.16 0.32 1.12 -0.75 4.18 5.02 2dayA4 ILE 80 HB -0.02 -0.05 0.06 -0.04 1.89 1.83 2dayA4 ILE 80 HG12 0.06 0.08 -0.14 -0.04 1.49 1.45 2dayA4 ILE 80 HG13 -0.03 -0.07 -0.30 -0.04 1.21 0.77 2dayA4 ILE 80 HG23 0.08 0.00 -0.16 -0.04 0.93 0.80 2dayA4 ILE 80 HD13 -0.58 -0.00 -0.11 -0.04 0.88 0.15 2dayA4 ARG 81 H 0.16 0.56 0.30 -0.55 8.46 8.93 2dayA4 ARG 81 HA 0.06 0.15 0.99 -0.75 4.34 4.79 2dayA4 ARG 81 HB2 0.07 0.03 0.09 -0.04 1.90 2.06 2dayA4 ARG 81 HB3 0.04 -0.01 0.00 -0.04 1.80 1.80 2dayA4 ARG 81 HG2 0.06 0.02 -0.04 -0.04 1.67 1.66 2dayA4 ARG 81 HG3 0.09 -0.01 -0.32 -0.04 1.67 1.39 2dayA4 ARG 81 HD2 0.06 0.00 -0.07 -0.04 3.22 3.17 2dayA4 ARG 81 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.15 2dayA4 ASN 82 H 0.05 0.14 0.15 -0.55 8.53 8.31 2dayA4 ASN 82 HA 0.05 0.03 0.32 -0.75 4.76 4.40 2dayA4 ASN 82 HB2 0.05 0.04 -0.28 -0.04 2.88 2.65 2dayA4 ASN 82 HB3 0.07 -0.00 0.26 -0.04 2.79 3.08 2dayA4 ASN 82 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 2dayA4 ASN 82 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2dayA4 PRO 83 HA 0.14 0.11 0.46 -0.51 4.44 4.64 2dayA4 PRO 83 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 2dayA4 PRO 83 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2dayA4 PRO 83 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 2dayA4 PRO 83 HG3 0.01 0.06 -0.05 -0.04 2.03 2.01 2dayA4 PRO 83 HD2 0.04 0.04 0.06 -0.04 3.68 3.78 2dayA4 PRO 83 HD3 0.06 0.04 -0.38 -0.04 3.65 3.32 2dayA4 ARG 84 H 0.13 0.57 0.53 -0.55 8.46 9.13 2dayA4 ARG 84 HA 0.08 0.15 0.78 -0.75 4.34 4.60 2dayA4 ARG 84 HB2 0.15 0.04 0.06 -0.04 1.90 2.11 2dayA4 ARG 84 HB3 0.31 0.00 0.08 -0.04 1.80 2.15 2dayA4 ARG 84 HG2 0.20 -0.09 0.13 -0.04 1.67 1.87 2dayA4 ARG 84 HG3 0.10 0.01 0.07 -0.04 1.67 1.81 2dayA4 ARG 84 HD2 0.22 0.02 -0.00 -0.04 3.22 3.42 2dayA4 ARG 84 HD3 0.08 -0.00 0.02 -0.04 3.22 3.27 2dayA4 GLY 85 H 0.10 0.15 0.15 -0.55 8.43 8.28 2dayA4 GLY 85 HA2 0.06 0.08 0.51 -0.51 4.01 4.16 2dayA4 GLY 85 HA3 -0.02 -0.01 0.69 -0.51 4.01 4.15 2dayA4 LEU 86 H 0.03 0.54 -0.67 -0.55 8.37 7.73 2dayA4 LEU 86 HA 0.01 0.08 0.54 -0.75 4.35 4.22 2dayA4 LEU 86 HB2 -0.02 0.05 -0.14 -0.04 1.64 1.49 2dayA4 LEU 86 HB3 -0.03 -0.14 0.02 -0.04 1.64 1.44 2dayA4 LEU 86 HG 0.05 0.04 -0.05 -0.04 1.64 1.64 2dayA4 LEU 86 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 2dayA4 LEU 86 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2dayA4 SER 87 H -0.01 0.07 0.17 -0.55 8.46 8.14 2dayA4 SER 87 HA 0.00 0.31 0.84 -0.75 4.49 4.89 2dayA4 SER 87 HB2 0.01 0.15 0.05 -0.04 3.95 4.11 2dayA4 SER 87 HB3 0.00 -0.14 0.08 -0.04 3.93 3.83 2dayA4 ASP 88 H -0.00 0.23 0.14 -0.55 8.40 8.22 2dayA4 ASP 88 HA -0.01 0.11 0.34 -0.75 4.63 4.31 2dayA4 ASP 88 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 2dayA4 ASP 88 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.78 2dayA4 GLU 89 H 0.01 0.06 -0.23 -0.55 8.60 7.90 2dayA4 GLU 89 HA 0.06 0.09 0.36 -0.75 4.29 4.05 2dayA4 GLU 89 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 2dayA4 GLU 89 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 2dayA4 GLU 89 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 2dayA4 GLU 89 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 2dayA4 GLN 90 H -0.00 -0.01 -0.16 -0.55 8.47 7.75 2dayA4 GLN 90 HA -0.03 0.09 0.36 -0.75 4.36 4.03 2dayA4 GLN 90 HB2 -0.03 -0.12 0.20 -0.04 2.15 2.17 2dayA4 GLN 90 HB3 -0.04 0.10 -0.01 -0.04 2.02 2.03 2dayA4 GLN 90 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 2dayA4 GLN 90 HG3 -0.01 -0.10 0.11 -0.04 2.39 2.35 2dayA4 GLN 90 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.98 2dayA4 GLN 90 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2dayA4 ILE 91 H -0.04 0.61 -0.11 -0.55 8.25 8.15 2dayA4 ILE 91 HA -0.21 0.03 0.26 -0.75 4.18 3.51 2dayA4 ILE 91 HB -0.03 0.01 0.03 -0.04 1.89 1.86 2dayA4 ILE 91 HG12 -0.10 -0.00 -0.12 -0.04 1.49 1.22 2dayA4 ILE 91 HG13 -0.07 -0.08 -0.19 -0.04 1.21 0.83 2dayA4 ILE 91 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.66 2dayA4 ILE 91 HD13 -0.02 0.02 -0.32 -0.04 0.88 0.52 2dayA4 HIS 92 H 0.07 0.65 -0.11 -0.55 8.41 8.47 2dayA4 HIS 92 HA -0.04 -0.02 0.37 -0.75 4.63 4.18 2dayA4 HIS 92 HB2 -0.03 0.04 0.14 -0.04 3.26 3.38 2dayA4 HIS 92 HB3 -0.03 0.07 0.14 -0.04 3.20 3.34 2dayA4 HIS 92 HD2 -0.02 -0.02 0.10 -0.04 6.97 6.98 2dayA4 HIS 92 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2dayA4 THR 93 H -0.01 0.64 -0.16 -0.55 8.28 8.20 2dayA4 THR 93 HA -0.16 -0.07 0.38 -0.75 4.39 3.78 2dayA4 THR 93 HB -0.05 0.11 0.16 -0.04 4.32 4.50 2dayA4 THR 93 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.04 2dayA4 ILE 94 H -0.09 0.64 -0.06 -0.55 8.25 8.19 2dayA4 ILE 94 HA -0.05 -0.04 0.29 -0.75 4.18 3.63 2dayA4 ILE 94 HB -0.24 0.15 0.05 -0.04 1.89 1.80 2dayA4 ILE 94 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 2dayA4 ILE 94 HG13 -0.12 0.16 0.01 -0.04 1.21 1.22 2dayA4 ILE 94 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.67 2dayA4 ILE 94 HD13 -0.48 -0.03 -0.13 -0.04 0.88 0.20 2dayA4 LEU 95 H -0.07 0.38 -0.67 -0.55 8.37 7.46 2dayA4 LEU 95 HA -0.01 0.03 0.49 -0.75 4.35 4.11 2dayA4 LEU 95 HB2 0.03 0.16 0.28 -0.04 1.64 2.07 2dayA4 LEU 95 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2dayA4 LEU 95 HG -0.04 0.15 -0.05 -0.04 1.64 1.66 2dayA4 LEU 95 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.86 2dayA4 LEU 95 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 2dayA4 GLN 96 H -0.12 0.52 0.19 -0.55 8.47 8.51 2dayA4 GLN 96 HA -0.04 -0.03 0.35 -0.75 4.36 3.89 2dayA4 GLN 96 HB2 -0.11 -0.03 0.01 -0.04 2.15 1.97 2dayA4 GLN 96 HB3 -0.27 -0.03 0.12 -0.04 2.02 1.80 2dayA4 GLN 96 HG2 -0.25 0.27 0.24 -0.04 2.40 2.62 2dayA4 GLN 96 HG3 -0.12 0.01 0.09 -0.04 2.39 2.33 2dayA4 GLN 96 HE21 -0.95 0.04 -0.29 -0.04 6.97 5.72 2dayA4 GLN 96 HE22 -0.32 -0.04 -0.06 -0.04 7.69 7.23 2dayA4 VAL 97 H -0.06 0.63 -0.33 -0.55 8.24 7.93 2dayA4 VAL 97 HA 0.01 -0.03 0.35 -0.75 4.13 3.70 2dayA4 VAL 97 HB -0.02 0.12 0.05 -0.04 2.12 2.23 2dayA4 VAL 97 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.79 2dayA4 VAL 97 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 2dayA4 LEU 98 H 0.01 0.41 -0.01 -0.55 8.37 8.24 2dayA4 LEU 98 HA 0.03 -0.07 0.36 -0.75 4.35 3.91 2dayA4 LEU 98 HB2 0.02 0.09 0.16 -0.04 1.64 1.88 2dayA4 LEU 98 HB3 0.03 -0.08 0.03 -0.04 1.64 1.57 2dayA4 LEU 98 HG 0.02 0.22 0.20 -0.04 1.64 2.04 2dayA4 LEU 98 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.92 2dayA4 LEU 98 HD23 0.02 -0.04 0.02 -0.04 0.89 0.86 2dayA4 GLY 99 H 0.02 0.78 -0.26 -0.55 8.43 8.43 2dayA4 GLY 99 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 2dayA4 GLY 99 HA3 0.04 0.05 0.26 -0.51 4.01 3.84 2dayA4 HIS 100 H 0.12 0.59 -0.21 -0.55 8.41 8.36 2dayA4 HIS 100 HA 0.00 -0.01 0.54 -0.75 4.63 4.42 2dayA4 HIS 100 HB2 -0.01 -0.05 0.11 -0.04 3.26 3.28 2dayA4 HIS 100 HB3 -0.01 0.23 0.23 -0.04 3.20 3.61 2dayA4 HIS 100 HD2 -0.00 0.01 -0.06 -0.04 6.97 6.87 2dayA4 HIS 100 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 2dayA4 VAL 101 H 0.05 0.44 0.06 -0.55 8.24 8.23 2dayA4 VAL 101 HA -0.25 -0.03 0.30 -0.75 4.13 3.40 2dayA4 VAL 101 HB -0.01 0.11 0.11 -0.04 2.12 2.30 2dayA4 VAL 101 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 2dayA4 VAL 101 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.92 2dayA4 ALA 102 H -0.04 0.63 -0.50 -0.55 8.40 7.94 2dayA4 ALA 102 HA -0.02 -0.05 0.30 -0.75 4.34 3.82 2dayA4 ALA 102 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 2dayA4 LYS 103 H -0.08 0.37 0.01 -0.55 8.42 8.17 2dayA4 LYS 103 HA -0.05 0.00 0.41 -0.75 4.32 3.93 2dayA4 LYS 103 HB2 -0.07 0.09 0.14 -0.04 1.87 1.98 2dayA4 LYS 103 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2dayA4 LYS 103 HG2 -0.00 -0.06 0.08 -0.04 1.46 1.44 2dayA4 LYS 103 HG3 -0.01 0.05 0.16 -0.04 1.46 1.62 2dayA4 LYS 103 HD2 0.03 0.09 0.09 -0.04 1.69 1.86 2dayA4 LYS 103 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 2dayA4 LYS 103 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 2dayA4 LYS 103 HE3 0.02 0.01 0.03 -0.04 2.99 3.02 2dayA4 ALA 104 H -0.27 0.52 -0.29 -0.55 8.40 7.81 2dayA4 ALA 104 HA -0.11 -0.02 0.37 -0.75 4.34 3.82 2dayA4 ALA 104 HB3 -0.29 -0.02 0.01 -0.04 1.41 1.08 2dayA4 GLY 105 H -0.09 0.41 -0.80 -0.55 8.43 7.41 2dayA4 GLY 105 HA2 -0.04 0.13 0.85 -0.51 4.01 4.43 2dayA4 GLY 105 HA3 -0.04 -0.09 0.32 -0.51 4.01 3.69 2dayA4 LEU 106 H -0.07 0.36 -0.12 -0.55 8.37 7.99 2dayA4 LEU 106 HA -0.14 0.10 0.62 -0.75 4.35 4.18 2dayA4 LEU 106 HB2 -0.06 0.16 0.17 -0.04 1.64 1.86 2dayA4 LEU 106 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.41 2dayA4 LEU 106 HG -0.06 0.08 -0.07 -0.04 1.64 1.55 2dayA4 LEU 106 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 2dayA4 LEU 106 HD23 -0.10 -0.09 -0.19 -0.04 0.89 0.47 2dayA4 GLY 107 H -0.21 0.16 -0.02 -0.55 8.43 7.81 2dayA4 GLY 107 HA2 -0.21 -0.05 0.31 -0.51 4.01 3.56 2dayA4 GLY 107 HA3 -0.11 0.16 0.53 -0.51 4.01 4.08 2dayA4 THR 108 H -0.12 0.30 -0.87 -0.55 8.28 7.04 2dayA4 THR 108 HA -0.06 0.09 0.75 -0.75 4.39 4.42 2dayA4 THR 108 HB -0.03 -0.13 0.09 -0.04 4.32 4.21 2dayA4 THR 108 HG23 -0.04 0.07 -0.19 -0.04 1.22 1.01 2dayA4 ALA 109 H -0.01 0.10 0.10 -0.55 8.40 8.04 2dayA4 ALA 109 HA 0.07 -0.08 0.37 -0.75 4.34 3.95 2dayA4 ALA 109 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2dayA4 MET 110 H 0.14 -0.13 0.26 -0.55 8.47 8.19 2dayA4 MET 110 HA 0.06 0.22 0.89 -0.75 4.52 4.94 2dayA4 MET 110 HB2 0.05 -0.07 0.01 -0.04 2.15 2.09 2dayA4 MET 110 HB3 0.00 0.43 0.08 -0.04 2.03 2.49 2dayA4 MET 110 HG2 -0.02 0.17 0.11 -0.04 2.63 2.86 2dayA4 MET 110 HG3 0.23 -0.27 0.14 -0.04 2.56 2.63 2dayA4 MET 110 HE3 -0.22 0.06 -0.05 -0.04 2.10 1.85 2dayA4 LEU 111 H 0.16 0.00 0.18 -0.55 8.37 8.16 2dayA4 LEU 111 HA 0.07 0.13 0.31 -0.75 4.35 4.10 2dayA4 LEU 111 HB2 0.09 -0.13 0.09 -0.04 1.64 1.65 2dayA4 LEU 111 HB3 0.05 0.11 -0.02 -0.04 1.64 1.74 2dayA4 LEU 111 HG 0.10 -0.11 0.15 -0.04 1.64 1.74 2dayA4 LEU 111 HD13 -0.13 0.01 0.05 -0.04 0.93 0.82 2dayA4 LEU 111 HD23 -0.05 0.04 0.01 -0.04 0.89 0.85 2dayA4 TYR 112 H 0.20 0.03 -0.23 -0.55 8.29 7.74 2dayA4 TYR 112 HA 0.11 0.06 0.28 -0.75 4.56 4.26 2dayA4 TYR 112 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 2dayA4 TYR 112 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.90 2dayA4 TYR 112 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 2dayA4 TYR 112 HE2 0.02 0.02 -0.06 -0.04 6.85 6.80 2dayA4 GLU 113 H 0.19 0.06 -0.36 -0.55 8.60 7.94 2dayA4 GLU 113 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 2dayA4 GLU 113 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 2dayA4 GLU 113 HB3 0.05 0.04 0.14 -0.04 1.99 2.18 2dayA4 GLU 113 HG2 0.03 -0.06 -0.12 -0.04 2.34 2.15 2dayA4 GLU 113 HG3 0.07 -0.03 -0.00 -0.04 2.34 2.33 2dayA4 LEU 114 H 0.04 0.59 -0.02 -0.55 8.37 8.42 2dayA4 LEU 114 HA 0.01 -0.03 0.27 -0.75 4.35 3.84 2dayA4 LEU 114 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 2dayA4 LEU 114 HB3 0.02 0.00 -0.11 -0.04 1.64 1.51 2dayA4 LEU 114 HG 0.03 0.02 -0.11 -0.04 1.64 1.53 2dayA4 LEU 114 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 2dayA4 LEU 114 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2dayA4 ILE 115 H -0.03 0.56 -0.43 -0.55 8.25 7.80 2dayA4 ILE 115 HA -0.06 -0.01 0.35 -0.75 4.18 3.70 2dayA4 ILE 115 HB -0.16 0.18 0.13 -0.04 1.89 2.00 2dayA4 ILE 115 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2dayA4 ILE 115 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.19 2dayA4 ILE 115 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.43 2dayA4 ILE 115 HD13 0.07 -0.05 -0.21 -0.04 0.88 0.64 2dayA4 GLU 116 H -0.19 0.53 0.05 -0.55 8.60 8.45 2dayA4 GLU 116 HA -0.16 -0.04 0.36 -0.75 4.29 3.69 2dayA4 GLU 116 HB2 -0.07 0.09 0.18 -0.04 2.09 2.25 2dayA4 GLU 116 HB3 -0.08 -0.08 0.04 -0.04 1.99 1.83 2dayA4 GLU 116 HG2 -0.41 -0.06 0.08 -0.04 2.34 1.90 2dayA4 GLU 116 HG3 -0.33 0.21 0.14 -0.04 2.34 2.33 2dayA4 LYS 117 H -0.04 0.43 -0.26 -0.55 8.42 7.99 2dayA4 LYS 117 HA -0.01 -0.06 0.37 -0.75 4.32 3.86 2dayA4 LYS 117 HB2 -0.00 0.26 0.10 -0.04 1.87 2.19 2dayA4 LYS 117 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 2dayA4 LYS 117 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 2dayA4 LYS 117 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 2dayA4 LYS 117 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2dayA4 LYS 117 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2dayA4 LYS 117 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2dayA4 LYS 117 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 2dayA4 GLY 118 H -0.02 0.46 -0.16 -0.55 8.43 8.16 2dayA4 GLY 118 HA2 0.09 -0.05 0.32 -0.51 4.01 3.86 2dayA4 GLY 118 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 2dayA4 LYS 119 H -0.07 0.43 -0.41 -0.55 8.42 7.82 2dayA4 LYS 119 HA -0.08 0.02 0.60 -0.75 4.32 4.10 2dayA4 LYS 119 HB2 -0.09 0.10 0.17 -0.04 1.87 2.01 2dayA4 LYS 119 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.63 2dayA4 LYS 119 HG2 -0.19 -0.05 0.02 -0.04 1.46 1.20 2dayA4 LYS 119 HG3 -0.15 0.06 -0.01 -0.04 1.46 1.31 2dayA4 LYS 119 HD2 -0.12 -0.03 0.03 -0.04 1.69 1.53 2dayA4 LYS 119 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 2dayA4 LYS 119 HE2 -0.22 -0.02 -0.06 -0.04 2.99 2.65 2dayA4 LYS 119 HE3 -0.13 0.14 0.06 -0.04 2.99 3.02 2dayA4 GLU 120 H -0.04 0.36 0.13 -0.55 8.60 8.50 2dayA4 GLU 120 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 2dayA4 GLU 120 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.23 2dayA4 GLU 120 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 2dayA4 GLU 120 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 2dayA4 GLU 120 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2dayA4 ILE 121 H 0.00 0.52 -0.10 -0.55 8.25 8.12 2dayA4 ILE 121 HA -0.00 -0.04 0.25 -0.75 4.18 3.64 2dayA4 ILE 121 HB 0.03 0.10 -0.06 -0.04 1.89 1.93 2dayA4 ILE 121 HG12 -0.00 -0.07 -0.05 -0.04 1.49 1.33 2dayA4 ILE 121 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 2dayA4 ILE 121 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.68 2dayA4 ILE 121 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2dayA4 LEU 122 H 0.03 0.25 -0.43 -0.55 8.37 7.66 2dayA4 LEU 122 HA 0.03 -0.07 0.38 -0.75 4.35 3.92 2dayA4 LEU 122 HB2 -0.00 0.19 0.17 -0.04 1.64 1.95 2dayA4 LEU 122 HB3 0.02 -0.24 -0.02 -0.04 1.64 1.36 2dayA4 LEU 122 HG 0.16 0.18 0.05 -0.04 1.64 1.98 2dayA4 LEU 122 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 2dayA4 LEU 122 HD23 0.15 -0.03 -0.06 -0.04 0.89 0.91 2dayA4 SER 123 H -0.02 0.61 0.07 -0.55 8.46 8.58 2dayA4 SER 123 HA -0.01 -0.24 0.31 -0.75 4.49 3.80 2dayA4 SER 123 HB2 -0.02 0.10 0.10 -0.04 3.95 4.09 2dayA4 SER 123 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 2dayA4 GLY 124 H -0.00 -0.04 0.18 -0.55 8.43 8.03 2dayA4 GLY 124 HA2 -0.00 0.28 0.78 -0.51 4.01 4.56 2dayA4 GLY 124 HA3 -0.00 -0.10 0.38 -0.51 4.01 3.78 2dayA4 PRO 125 HA -0.00 0.12 0.36 -0.51 4.44 4.41 2dayA4 PRO 125 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2dayA4 PRO 125 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2dayA4 PRO 125 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 2dayA4 PRO 125 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2dayA4 PRO 125 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 2dayA4 PRO 125 HD3 -0.00 0.25 0.20 -0.04 3.65 4.05 2dayA4 SER 126 H 0.00 -0.07 -0.76 -0.55 8.46 7.08 2dayA4 SER 126 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 2dayA4 SER 126 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2dayA4 SER 126 HB3 0.00 -0.04 0.06 -0.04 3.93 3.92 2dayA4 SER 127 H 0.00 0.16 0.18 -0.55 8.46 8.26 2dayA4 SER 127 HA 0.00 0.03 0.54 -0.75 4.49 4.31 2dayA4 SER 127 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 2dayA4 SER 127 HB3 0.00 0.27 -0.17 -0.04 3.93 3.99 2dayA4 GLY 128 H 0.00 0.17 0.05 -0.55 8.43 8.11 2dayA4 GLY 128 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 2dayA4 GLY 128 HA3 0.00 0.18 0.49 -0.51 4.01 4.17