============================================================================= 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 -0.928 19.562 0.908 -99.200 -91.000 TRP6 11 1.020 -0.701 19.356 -1.432 -99.200 -91.000 TYR 24 0.840 7.773 4.096 6.395 -99.200 -91.000 TRP 40 1.040 2.465 16.303 -3.740 -99.200 -91.000 TRP6 40 1.020 4.412 16.395 -2.410 -99.200 -91.000 TYR 43 0.840 4.418 5.313 -7.377 -99.200 -91.000 HIS 47 0.900 7.546 -8.006 2.974 -99.200 -91.000 TYR 58 0.840 6.416 -13.817 -3.832 -99.200 -91.000 PHE 61 1.000 -0.575 -4.761 -1.270 -99.200 -91.000 TYR 71 0.840 -3.124 14.313 2.926 -99.200 -91.000 HIS 73 0.900 -9.436 20.906 4.515 -99.200 -91.000 HIS 92 0.900 -14.004 -4.405 -2.451 -99.200 -91.000 HIS 100 0.900 -12.050 3.400 10.430 -99.200 -91.000 TYR 112 0.840 4.071 5.830 10.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA6 GLY 1 HA2 -0.01 0.05 0.14 -0.51 4.01 3.68 2dayA6 GLY 1 HA3 -0.01 -0.09 0.21 -0.51 4.01 3.61 2dayA6 SER 2 H -0.01 0.08 0.08 -0.55 8.46 8.06 2dayA6 SER 2 HA -0.01 0.11 0.42 -0.75 4.49 4.26 2dayA6 SER 2 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 2dayA6 SER 2 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2dayA6 SER 3 H -0.02 -0.05 -0.05 -0.55 8.46 7.80 2dayA6 SER 3 HA -0.01 0.19 0.71 -0.75 4.49 4.62 2dayA6 SER 3 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 2dayA6 SER 3 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.79 2dayA6 GLY 4 H -0.03 -0.07 -0.10 -0.55 8.43 7.69 2dayA6 GLY 4 HA2 -0.03 0.09 0.28 -0.51 4.01 3.83 2dayA6 GLY 4 HA3 -0.02 0.20 0.56 -0.51 4.01 4.23 2dayA6 SER 5 H -0.05 0.17 0.05 -0.55 8.46 8.08 2dayA6 SER 5 HA -0.05 0.18 0.93 -0.75 4.49 4.80 2dayA6 SER 5 HB2 -0.06 0.01 -0.06 -0.04 3.95 3.80 2dayA6 SER 5 HB3 -0.09 0.00 0.12 -0.04 3.93 3.92 2dayA6 SER 6 H -0.05 0.20 0.08 -0.55 8.46 8.15 2dayA6 SER 6 HA -0.06 0.05 0.35 -0.75 4.49 4.08 2dayA6 SER 6 HB2 -0.03 0.00 0.00 -0.04 3.95 3.88 2dayA6 SER 6 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.95 2dayA6 GLY 7 H -0.09 -0.02 -0.13 -0.55 8.43 7.64 2dayA6 GLY 7 HA2 -0.16 -0.03 0.22 -0.51 4.01 3.54 2dayA6 GLY 7 HA3 -0.23 0.35 0.91 -0.51 4.01 4.53 2dayA6 GLU 8 H -0.16 0.27 0.20 -0.55 8.60 8.36 2dayA6 GLU 8 HA -0.04 0.21 0.92 -0.75 4.29 4.62 2dayA6 GLU 8 HB2 -0.02 -0.11 0.19 -0.04 2.09 2.11 2dayA6 GLU 8 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 2dayA6 GLU 8 HG2 -0.04 0.15 -0.00 -0.04 2.34 2.41 2dayA6 GLU 8 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 2dayA6 GLU 9 H 0.01 0.12 0.16 -0.55 8.60 8.34 2dayA6 GLU 9 HA 0.08 0.13 0.36 -0.75 4.29 4.11 2dayA6 GLU 9 HB2 0.07 0.03 0.08 -0.04 2.09 2.22 2dayA6 GLU 9 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2dayA6 GLU 9 HG2 0.02 -0.04 0.10 -0.04 2.34 2.39 2dayA6 GLU 9 HG3 0.04 0.01 -0.11 -0.04 2.34 2.24 2dayA6 ASP 10 H 0.02 -0.10 -0.42 -0.55 8.40 7.36 2dayA6 ASP 10 HA 0.09 0.04 0.47 -0.75 4.63 4.48 2dayA6 ASP 10 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 2dayA6 ASP 10 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2dayA6 TRP 11 H 0.18 0.13 0.11 -0.55 7.97 7.84 2dayA6 TRP 11 HA -0.01 0.07 0.55 -0.75 4.62 4.48 2dayA6 TRP 11 HB2 -0.04 0.29 -0.36 -0.04 3.23 3.07 2dayA6 TRP 11 HB3 -0.12 -0.08 0.08 -0.04 3.23 3.07 2dayA6 TRP 11 HD1 0.03 -0.28 0.17 -0.04 7.22 7.09 2dayA6 TRP 11 HE1 0.16 0.03 -0.17 -0.04 10.20 10.18 2dayA6 TRP 11 HE3 -0.05 -0.00 0.01 -0.04 7.59 7.51 2dayA6 TRP 11 HZ2 -0.14 0.28 0.09 -0.04 7.44 7.63 2dayA6 TRP 11 HZ3 0.17 0.05 0.05 -0.04 7.13 7.36 2dayA6 TRP 11 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 2dayA6 VAL 12 H 0.37 0.28 0.17 -0.55 8.24 8.51 2dayA6 VAL 12 HA 0.04 0.11 0.54 -0.75 4.13 4.07 2dayA6 VAL 12 HB 0.08 0.07 0.13 -0.04 2.12 2.37 2dayA6 VAL 12 HG13 0.22 0.04 -0.05 -0.04 0.97 1.14 2dayA6 VAL 12 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 2dayA6 LEU 13 H -0.09 0.16 -0.20 -0.55 8.37 7.69 2dayA6 LEU 13 HA -0.39 -0.02 0.38 -0.75 4.35 3.56 2dayA6 LEU 13 HB2 -1.20 0.02 0.04 -0.04 1.64 0.45 2dayA6 LEU 13 HB3 -2.49 0.09 0.08 -0.04 1.64 -0.72 2dayA6 LEU 13 HG -2.21 0.04 -0.27 -0.04 1.64 -0.84 2dayA6 LEU 13 HD13 -0.84 -0.04 -0.08 -0.04 0.93 -0.07 2dayA6 LEU 13 HD23 -2.76 0.04 0.01 -0.04 0.89 -1.86 2dayA6 PRO 14 HA -0.54 0.05 0.39 -0.51 4.44 3.84 2dayA6 PRO 14 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.20 2dayA6 PRO 14 HB3 -0.67 0.04 0.08 -0.04 2.02 1.44 2dayA6 PRO 14 HG2 -0.15 0.22 0.03 -0.04 2.03 2.09 2dayA6 PRO 14 HG3 -0.29 0.11 0.04 -0.04 2.03 1.86 2dayA6 PRO 14 HD2 -0.64 -0.07 -0.44 -0.04 3.68 2.49 2dayA6 PRO 14 HD3 -2.11 0.18 0.06 -0.04 3.65 1.74 2dayA6 SER 15 H -0.20 0.16 -0.76 -0.55 8.46 7.11 2dayA6 SER 15 HA -0.03 0.12 0.57 -0.75 4.49 4.40 2dayA6 SER 15 HB2 -0.02 0.04 0.23 -0.04 3.95 4.16 2dayA6 SER 15 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2dayA6 GLU 16 H -0.09 0.60 0.04 -0.55 8.60 8.61 2dayA6 GLU 16 HA -0.01 0.08 0.54 -0.75 4.29 4.16 2dayA6 GLU 16 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 2dayA6 GLU 16 HB3 -0.03 0.08 0.19 -0.04 1.99 2.19 2dayA6 GLU 16 HG2 0.07 -0.15 -0.02 -0.04 2.34 2.20 2dayA6 GLU 16 HG3 0.06 -0.01 -0.17 -0.04 2.34 2.18 2dayA6 VAL 17 H -0.09 0.49 -0.01 -0.55 8.24 8.08 2dayA6 VAL 17 HA 0.03 -0.01 0.31 -0.75 4.13 3.71 2dayA6 VAL 17 HB 0.04 0.10 0.01 -0.04 2.12 2.24 2dayA6 VAL 17 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.96 2dayA6 VAL 17 HG23 -0.07 0.03 0.04 -0.04 0.95 0.92 2dayA6 GLU 18 H 0.00 0.23 -0.76 -0.55 8.60 7.52 2dayA6 GLU 18 HA 0.03 0.04 0.36 -0.75 4.29 3.96 2dayA6 GLU 18 HB2 0.00 0.20 0.12 -0.04 2.09 2.37 2dayA6 GLU 18 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2dayA6 GLU 18 HG2 0.02 0.31 0.13 -0.04 2.34 2.76 2dayA6 GLU 18 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2dayA6 VAL 19 H 0.00 0.34 -0.06 -0.55 8.24 7.97 2dayA6 VAL 19 HA -0.01 0.06 0.47 -0.75 4.13 3.90 2dayA6 VAL 19 HB -0.01 -0.00 0.13 -0.04 2.12 2.20 2dayA6 VAL 19 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 2dayA6 VAL 19 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2dayA6 LEU 20 H 0.02 0.39 -0.41 -0.55 8.37 7.82 2dayA6 LEU 20 HA -0.05 0.04 0.47 -0.75 4.35 4.06 2dayA6 LEU 20 HB2 0.08 0.09 0.12 -0.04 1.64 1.89 2dayA6 LEU 20 HB3 0.20 -0.01 -0.08 -0.04 1.64 1.72 2dayA6 LEU 20 HG 0.10 0.14 -0.21 -0.04 1.64 1.62 2dayA6 LEU 20 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.74 2dayA6 LEU 20 HD23 0.30 -0.01 -0.08 -0.04 0.89 1.06 2dayA6 GLU 21 H 0.03 0.78 0.05 -0.55 8.60 8.92 2dayA6 GLU 21 HA 0.05 0.10 0.07 -0.75 4.29 3.76 2dayA6 GLU 21 HB2 0.02 0.10 0.11 -0.04 2.09 2.29 2dayA6 GLU 21 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 2dayA6 GLU 21 HG2 0.05 0.07 -0.03 -0.04 2.34 2.40 2dayA6 GLU 21 HG3 0.05 0.06 0.01 -0.04 2.34 2.43 2dayA6 SER 22 H -0.02 0.29 -0.51 -0.55 8.46 7.67 2dayA6 SER 22 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 2dayA6 SER 22 HB2 -0.02 0.05 0.09 -0.04 3.95 4.02 2dayA6 SER 22 HB3 -0.05 0.13 0.00 -0.04 3.93 3.97 2dayA6 ILE 23 H -0.17 0.45 -0.35 -0.55 8.25 7.63 2dayA6 ILE 23 HA -0.14 0.08 0.71 -0.75 4.18 4.07 2dayA6 ILE 23 HB -0.82 0.04 0.20 -0.04 1.89 1.27 2dayA6 ILE 23 HG12 -0.12 -0.04 0.02 -0.04 1.49 1.31 2dayA6 ILE 23 HG13 -0.14 0.04 0.01 -0.04 1.21 1.08 2dayA6 ILE 23 HG23 -0.42 -0.03 -0.10 -0.04 0.93 0.35 2dayA6 ILE 23 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2dayA6 TYR 24 H -0.34 0.64 0.01 -0.55 8.29 8.05 2dayA6 TYR 24 HA -0.01 0.10 0.74 -0.75 4.56 4.65 2dayA6 TYR 24 HB2 -0.01 0.03 -0.00 -0.04 3.06 3.04 2dayA6 TYR 24 HB3 -0.02 -0.08 0.03 -0.04 2.98 2.87 2dayA6 TYR 24 HD2 -0.03 0.01 -0.14 -0.04 7.15 6.95 2dayA6 TYR 24 HE2 -0.14 -0.02 -0.06 -0.04 6.85 6.59 2dayA6 LEU 25 H 0.02 0.27 -0.66 -0.55 8.37 7.46 2dayA6 LEU 25 HA 0.03 0.05 0.35 -0.75 4.35 4.03 2dayA6 LEU 25 HB2 0.02 -0.16 0.12 -0.04 1.64 1.58 2dayA6 LEU 25 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 2dayA6 LEU 25 HG -0.01 0.27 0.01 -0.04 1.64 1.87 2dayA6 LEU 25 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2dayA6 LEU 25 HD23 0.00 -0.05 -0.08 -0.04 0.89 0.72 2dayA6 ASP 26 H 0.04 -0.01 -0.11 -0.55 8.40 7.77 2dayA6 ASP 26 HA 0.03 0.22 0.80 -0.75 4.63 4.93 2dayA6 ASP 26 HB2 0.01 0.01 -0.01 -0.04 2.71 2.68 2dayA6 ASP 26 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 2dayA6 GLU 27 H 0.06 -0.03 -0.01 -0.55 8.60 8.08 2dayA6 GLU 27 HA 0.00 -0.01 0.35 -0.75 4.29 3.89 2dayA6 GLU 27 HB2 0.13 -0.05 0.08 -0.04 2.09 2.21 2dayA6 GLU 27 HB3 -0.03 0.01 0.07 -0.04 1.99 2.01 2dayA6 GLU 27 HG2 0.05 -0.09 0.13 -0.04 2.34 2.39 2dayA6 GLU 27 HG3 0.10 0.04 0.08 -0.04 2.34 2.52 2dayA6 LEU 28 H 0.11 0.38 -0.52 -0.55 8.37 7.79 2dayA6 LEU 28 HA 0.01 0.23 1.03 -0.75 4.35 4.87 2dayA6 LEU 28 HB2 0.07 -0.15 -0.02 -0.04 1.64 1.50 2dayA6 LEU 28 HB3 0.16 0.13 -0.04 -0.04 1.64 1.85 2dayA6 LEU 28 HG 0.05 0.08 0.04 -0.04 1.64 1.76 2dayA6 LEU 28 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2dayA6 LEU 28 HD23 0.15 -0.05 -0.15 -0.04 0.89 0.79 2dayA6 GLN 29 H 0.08 0.41 0.37 -0.55 8.47 8.78 2dayA6 GLN 29 HA 0.07 0.25 1.00 -0.75 4.36 4.93 2dayA6 GLN 29 HB2 0.09 0.13 -0.08 -0.04 2.15 2.24 2dayA6 GLN 29 HB3 0.31 -0.16 0.11 -0.04 2.02 2.24 2dayA6 GLN 29 HG2 0.13 -0.06 -0.09 -0.04 2.40 2.33 2dayA6 GLN 29 HG3 0.22 0.02 -0.24 -0.04 2.39 2.35 2dayA6 GLN 29 HE21 -0.06 -0.05 -0.03 -0.04 6.97 6.78 2dayA6 GLN 29 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 2dayA6 VAL 30 H 0.06 0.26 0.23 -0.55 8.24 8.23 2dayA6 VAL 30 HA 0.03 0.34 1.07 -0.75 4.13 4.81 2dayA6 VAL 30 HB 0.02 -0.00 0.04 -0.04 2.12 2.14 2dayA6 VAL 30 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 2dayA6 VAL 30 HG23 0.08 0.00 -0.31 -0.04 0.95 0.69 2dayA6 ILE 31 H -0.08 0.40 0.22 -0.55 8.25 8.24 2dayA6 ILE 31 HA -0.09 0.17 0.97 -0.75 4.18 4.47 2dayA6 ILE 31 HB -0.10 -0.09 0.24 -0.04 1.89 1.89 2dayA6 ILE 31 HG12 0.19 0.06 -0.20 -0.04 1.49 1.51 2dayA6 ILE 31 HG13 0.19 -0.01 -0.08 -0.04 1.21 1.27 2dayA6 ILE 31 HG23 -0.08 0.03 -0.13 -0.04 0.93 0.71 2dayA6 ILE 31 HD13 0.10 0.05 -0.25 -0.04 0.88 0.74 2dayA6 LYS 32 H -0.22 0.21 0.02 -0.55 8.42 7.87 2dayA6 LYS 32 HA -0.81 -0.00 0.34 -0.75 4.32 3.09 2dayA6 LYS 32 HB2 -0.18 -0.02 0.14 -0.04 1.87 1.77 2dayA6 LYS 32 HB3 -0.23 0.06 -0.05 -0.04 1.79 1.53 2dayA6 LYS 32 HG2 -0.17 0.01 0.04 -0.04 1.46 1.30 2dayA6 LYS 32 HG3 -0.11 0.01 0.02 -0.04 1.46 1.34 2dayA6 LYS 32 HD2 -0.14 0.04 -0.01 -0.04 1.69 1.53 2dayA6 LYS 32 HD3 -0.41 -0.03 -0.03 -0.04 1.68 1.17 2dayA6 LYS 32 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 2dayA6 LYS 32 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2dayA6 GLY 33 H -1.20 0.10 0.20 -0.55 8.43 6.98 2dayA6 GLY 33 HA2 -0.25 0.01 0.52 -0.51 4.01 3.78 2dayA6 GLY 33 HA3 -0.37 0.11 0.31 -0.51 4.01 3.55 2dayA6 ASN 34 H -0.11 0.22 0.20 -0.55 8.53 8.30 2dayA6 ASN 34 HA -0.04 0.03 0.32 -0.75 4.76 4.32 2dayA6 ASN 34 HB2 -0.05 0.04 0.15 -0.04 2.88 2.99 2dayA6 ASN 34 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.72 2dayA6 ASN 34 HD21 -0.00 -0.03 -0.11 -0.04 7.03 6.85 2dayA6 ASN 34 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 2dayA6 GLY 35 H -0.00 -0.03 -0.20 -0.55 8.43 7.65 2dayA6 GLY 35 HA2 0.04 0.10 0.42 -0.51 4.01 4.06 2dayA6 GLY 35 HA3 0.04 -0.08 0.27 -0.51 4.01 3.73 2dayA6 ARG 36 H 0.07 -0.06 0.15 -0.55 8.46 8.07 2dayA6 ARG 36 HA 0.20 0.35 0.93 -0.75 4.34 5.07 2dayA6 ARG 36 HB2 0.06 -0.09 0.07 -0.04 1.90 1.90 2dayA6 ARG 36 HB3 0.07 0.06 -0.03 -0.04 1.80 1.86 2dayA6 ARG 36 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.61 2dayA6 ARG 36 HG3 0.14 0.13 -0.04 -0.04 1.67 1.86 2dayA6 ARG 36 HD2 0.09 0.23 -0.41 -0.04 3.22 3.08 2dayA6 ARG 36 HD3 0.06 -0.12 -0.07 -0.04 3.22 3.05 2dayA6 THR 37 H 0.07 -0.08 0.10 -0.55 8.28 7.82 2dayA6 THR 37 HA 0.06 0.24 0.62 -0.75 4.39 4.56 2dayA6 THR 37 HB 0.03 0.04 0.18 -0.04 4.32 4.53 2dayA6 THR 37 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 2dayA6 SER 38 H 0.17 0.23 -0.94 -0.55 8.46 7.36 2dayA6 SER 38 HA 0.10 0.21 0.88 -0.75 4.49 4.93 2dayA6 SER 38 HB2 0.06 0.11 -0.09 -0.04 3.95 4.00 2dayA6 SER 38 HB3 0.06 -0.07 -0.17 -0.04 3.93 3.71 2dayA6 PRO 39 HA 0.36 0.13 0.41 -0.51 4.44 4.83 2dayA6 PRO 39 HB2 0.13 0.11 -0.24 -0.04 2.28 2.24 2dayA6 PRO 39 HB3 0.16 -0.15 -0.01 -0.04 2.02 1.98 2dayA6 PRO 39 HG2 0.09 0.01 -0.00 -0.04 2.03 2.09 2dayA6 PRO 39 HG3 0.09 -0.00 0.01 -0.04 2.03 2.08 2dayA6 PRO 39 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 2dayA6 PRO 39 HD3 0.11 0.14 0.10 -0.04 3.65 3.96 2dayA6 TRP 40 H 0.42 0.38 0.27 -0.55 7.97 8.49 2dayA6 TRP 40 HA -0.06 0.13 0.59 -0.75 4.62 4.52 2dayA6 TRP 40 HB2 -0.24 -0.02 0.17 -0.04 3.23 3.10 2dayA6 TRP 40 HB3 -0.19 -0.04 0.06 -0.04 3.23 3.02 2dayA6 TRP 40 HD1 0.01 0.09 0.02 -0.04 7.22 7.30 2dayA6 TRP 40 HE1 -0.01 0.12 0.05 -0.04 10.20 10.33 2dayA6 TRP 40 HE3 -0.23 -0.01 -0.05 -0.04 7.59 7.27 2dayA6 TRP 40 HZ2 -0.12 0.08 0.03 -0.04 7.44 7.39 2dayA6 TRP 40 HZ3 -0.17 -0.02 -0.04 -0.04 7.13 6.86 2dayA6 TRP 40 HH2 -0.14 0.02 0.02 -0.04 7.19 7.05 2dayA6 GLU 41 H -0.03 0.18 0.27 -0.55 8.60 8.47 2dayA6 GLU 41 HA -0.11 0.23 1.01 -0.75 4.29 4.66 2dayA6 GLU 41 HB2 -0.04 0.06 -0.07 -0.04 2.09 2.01 2dayA6 GLU 41 HB3 -0.09 -0.06 -0.01 -0.04 1.99 1.79 2dayA6 GLU 41 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.17 2dayA6 GLU 41 HG3 -0.61 -0.00 -0.11 -0.04 2.34 1.57 2dayA6 ILE 42 H -0.33 0.34 0.21 -0.55 8.25 7.91 2dayA6 ILE 42 HA -0.18 0.35 1.02 -0.75 4.18 4.62 2dayA6 ILE 42 HB -0.10 -0.03 0.18 -0.04 1.89 1.90 2dayA6 ILE 42 HG12 0.02 0.06 0.07 -0.04 1.49 1.59 2dayA6 ILE 42 HG13 -0.01 -0.10 -0.68 -0.04 1.21 0.37 2dayA6 ILE 42 HG23 -0.03 0.04 0.03 -0.04 0.93 0.93 2dayA6 ILE 42 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.70 2dayA6 TYR 43 H 0.05 0.33 0.30 -0.55 8.29 8.42 2dayA6 TYR 43 HA 0.01 0.36 1.07 -0.75 4.56 5.24 2dayA6 TYR 43 HB2 -0.01 0.02 -0.03 -0.04 3.06 3.01 2dayA6 TYR 43 HB3 -0.00 -0.02 0.03 -0.04 2.98 2.94 2dayA6 TYR 43 HD2 0.00 0.01 -0.14 -0.04 7.15 6.98 2dayA6 TYR 43 HE2 -0.01 0.01 -0.20 -0.04 6.85 6.61 2dayA6 ILE 44 H 0.10 0.20 0.25 -0.55 8.25 8.25 2dayA6 ILE 44 HA -0.01 0.34 0.66 -0.75 4.18 4.42 2dayA6 ILE 44 HB -0.06 0.08 -0.14 -0.04 1.89 1.73 2dayA6 ILE 44 HG12 -0.15 -0.02 -0.14 -0.04 1.49 1.13 2dayA6 ILE 44 HG13 -0.10 0.30 0.20 -0.04 1.21 1.56 2dayA6 ILE 44 HG23 -0.07 -0.06 -0.05 -0.04 0.93 0.71 2dayA6 ILE 44 HD13 -0.30 -0.04 -0.11 -0.04 0.88 0.39 2dayA6 THR 45 H -0.08 0.33 0.23 -0.55 8.28 8.22 2dayA6 THR 45 HA -0.18 0.24 1.15 -0.75 4.39 4.85 2dayA6 THR 45 HB -0.08 -0.01 0.16 -0.04 4.32 4.35 2dayA6 THR 45 HG23 -0.13 0.01 -0.04 -0.04 1.22 1.02 2dayA6 LEU 46 H -0.50 0.44 0.34 -0.55 8.37 8.10 2dayA6 LEU 46 HA -0.08 0.20 0.94 -0.75 4.35 4.65 2dayA6 LEU 46 HB2 -0.86 0.01 0.03 -0.04 1.64 0.78 2dayA6 LEU 46 HB3 -0.27 0.02 -0.03 -0.04 1.64 1.32 2dayA6 LEU 46 HG -0.16 0.02 -0.05 -0.04 1.64 1.41 2dayA6 LEU 46 HD13 -0.19 -0.05 -0.41 -0.04 0.93 0.24 2dayA6 LEU 46 HD23 -0.02 0.04 -0.36 -0.04 0.89 0.50 2dayA6 HIS 47 H -0.17 0.21 0.16 -0.55 8.41 8.07 2dayA6 HIS 47 HA -0.14 0.13 0.55 -0.75 4.63 4.42 2dayA6 HIS 47 HB2 -0.16 0.09 0.07 -0.04 3.26 3.22 2dayA6 HIS 47 HB3 -0.18 0.12 0.03 -0.04 3.20 3.13 2dayA6 HIS 47 HD2 -0.08 0.07 -0.15 -0.04 6.97 6.76 2dayA6 HIS 47 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 2dayA6 PRO 48 HA -0.09 0.08 0.41 -0.51 4.44 4.33 2dayA6 PRO 48 HB2 -0.02 -0.13 0.01 -0.04 2.28 2.10 2dayA6 PRO 48 HB3 -0.01 0.16 -0.14 -0.04 2.02 1.98 2dayA6 PRO 48 HG2 -0.03 0.01 0.18 -0.04 2.03 2.15 2dayA6 PRO 48 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2dayA6 PRO 48 HD2 -0.04 0.32 0.29 -0.04 3.68 4.21 2dayA6 PRO 48 HD3 -0.00 0.08 0.09 -0.04 3.65 3.79 2dayA6 ALA 49 H -0.12 0.22 0.18 -0.55 8.40 8.12 2dayA6 ALA 49 HA -0.05 0.20 0.62 -0.75 4.34 4.35 2dayA6 ALA 49 HB3 -0.10 0.01 0.15 -0.04 1.41 1.43 2dayA6 THR 50 H -0.02 0.24 -0.54 -0.55 8.28 7.41 2dayA6 THR 50 HA -0.01 0.21 0.90 -0.75 4.39 4.74 2dayA6 THR 50 HB -0.01 0.01 -0.11 -0.04 4.32 4.16 2dayA6 THR 50 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2dayA6 ALA 51 H -0.00 0.11 0.06 -0.55 8.40 8.02 2dayA6 ALA 51 HA 0.01 -0.04 0.66 -0.75 4.34 4.22 2dayA6 ALA 51 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2dayA6 GLU 52 H 0.01 -0.02 0.25 -0.55 8.60 8.30 2dayA6 GLU 52 HA 0.02 0.31 0.85 -0.75 4.29 4.72 2dayA6 GLU 52 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 2dayA6 GLU 52 HB3 0.02 -0.00 -0.07 -0.04 1.99 1.89 2dayA6 GLU 52 HG2 0.01 0.00 -0.64 -0.04 2.34 1.68 2dayA6 GLU 52 HG3 0.01 -0.00 -0.18 -0.04 2.34 2.13 2dayA6 ASP 53 H 0.01 -0.00 0.18 -0.55 8.40 8.04 2dayA6 ASP 53 HA 0.01 0.09 0.41 -0.75 4.63 4.39 2dayA6 ASP 53 HB2 0.01 -0.06 0.20 -0.04 2.71 2.82 2dayA6 ASP 53 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2dayA6 GLN 54 H 0.02 -0.01 -0.09 -0.55 8.47 7.85 2dayA6 GLN 54 HA 0.02 0.03 0.53 -0.75 4.36 4.18 2dayA6 GLN 54 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 2dayA6 GLN 54 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 2dayA6 GLN 54 HG2 0.03 -0.18 -0.16 -0.04 2.40 2.04 2dayA6 GLN 54 HG3 0.02 -0.00 0.02 -0.04 2.39 2.39 2dayA6 GLN 54 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 2dayA6 GLN 54 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 2dayA6 ASP 55 H 0.02 0.09 0.18 -0.55 8.40 8.14 2dayA6 ASP 55 HA 0.04 0.23 0.36 -0.75 4.63 4.50 2dayA6 ASP 55 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 2dayA6 ASP 55 HB3 0.02 -0.19 0.18 -0.04 2.70 2.66 2dayA6 SER 56 H 0.02 0.03 0.03 -0.55 8.46 8.00 2dayA6 SER 56 HA 0.03 0.04 0.27 -0.75 4.49 4.08 2dayA6 SER 56 HB2 0.03 -0.06 -0.00 -0.04 3.95 3.88 2dayA6 SER 56 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2dayA6 GLN 57 H 0.05 -0.14 -0.83 -0.55 8.47 7.00 2dayA6 GLN 57 HA 0.07 -0.08 0.34 -0.75 4.36 3.92 2dayA6 GLN 57 HB2 0.04 0.22 -0.02 -0.04 2.15 2.34 2dayA6 GLN 57 HB3 0.04 0.00 0.00 -0.04 2.02 2.02 2dayA6 GLN 57 HG2 0.03 -0.08 -0.03 -0.04 2.40 2.28 2dayA6 GLN 57 HG3 0.03 -0.08 0.01 -0.04 2.39 2.30 2dayA6 GLN 57 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 2dayA6 GLN 57 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 2dayA6 TYR 58 H 0.15 0.13 0.36 -0.55 8.29 8.37 2dayA6 TYR 58 HA 0.03 0.13 0.75 -0.75 4.56 4.70 2dayA6 TYR 58 HB2 0.01 0.16 -0.09 -0.04 3.06 3.10 2dayA6 TYR 58 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 2dayA6 TYR 58 HD2 0.01 0.00 -0.32 -0.04 7.15 6.80 2dayA6 TYR 58 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 2dayA6 VAL 59 H -0.56 0.30 0.20 -0.55 8.24 7.62 2dayA6 VAL 59 HA 0.06 0.02 0.56 -0.75 4.13 4.01 2dayA6 VAL 59 HB 0.04 0.00 0.12 -0.04 2.12 2.25 2dayA6 VAL 59 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.74 2dayA6 VAL 59 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.85 2dayA6 CYS 60 H 0.06 0.48 0.17 -0.55 8.50 8.66 2dayA6 CYS 60 HA -0.08 0.20 0.73 -0.75 4.58 4.68 2dayA6 CYS 60 HB2 -0.00 -0.11 -0.05 -0.04 2.97 2.77 2dayA6 CYS 60 HB3 -0.06 -0.00 0.07 -0.04 2.97 2.94 2dayA6 PHE 61 H -0.23 0.40 0.32 -0.55 8.34 8.28 2dayA6 PHE 61 HA 0.02 0.27 0.80 -0.75 4.62 4.96 2dayA6 PHE 61 HB2 0.02 0.00 0.02 -0.04 3.15 3.15 2dayA6 PHE 61 HB3 0.01 0.02 -0.23 -0.04 3.06 2.81 2dayA6 PHE 61 HD2 0.00 0.06 -0.46 -0.04 7.28 6.85 2dayA6 PHE 61 HE2 -0.01 0.01 -0.19 -0.04 7.38 7.15 2dayA6 PHE 61 HZ -0.02 0.03 -0.13 -0.04 7.32 7.15 2dayA6 THR 62 H 0.25 0.51 0.23 -0.55 8.28 8.73 2dayA6 THR 62 HA -0.01 0.34 1.10 -0.75 4.39 5.06 2dayA6 THR 62 HB 0.13 -0.04 0.17 -0.04 4.32 4.53 2dayA6 THR 62 HG23 0.12 -0.00 -0.08 -0.04 1.22 1.22 2dayA6 LEU 63 H 0.03 0.72 0.38 -0.55 8.37 8.95 2dayA6 LEU 63 HA 0.27 0.14 0.86 -0.75 4.35 4.88 2dayA6 LEU 63 HB2 0.19 -0.01 0.04 -0.04 1.64 1.82 2dayA6 LEU 63 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 2dayA6 LEU 63 HG 0.25 0.01 -0.06 -0.04 1.64 1.80 2dayA6 LEU 63 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.93 2dayA6 LEU 63 HD23 0.05 0.02 -0.27 -0.04 0.89 0.64 2dayA6 VAL 64 H 0.09 0.58 0.38 -0.55 8.24 8.74 2dayA6 VAL 64 HA -0.05 0.33 1.04 -0.75 4.13 4.70 2dayA6 VAL 64 HB 0.05 -0.04 0.07 -0.04 2.12 2.15 2dayA6 VAL 64 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 2dayA6 VAL 64 HG23 0.21 -0.01 -0.13 -0.04 0.95 0.98 2dayA6 LEU 65 H -0.14 0.79 0.33 -0.55 8.37 8.81 2dayA6 LEU 65 HA -0.02 0.29 0.92 -0.75 4.35 4.79 2dayA6 LEU 65 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 2dayA6 LEU 65 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.42 2dayA6 LEU 65 HG -0.01 -0.00 -0.43 -0.04 1.64 1.15 2dayA6 LEU 65 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2dayA6 LEU 65 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2dayA6 GLN 66 H -0.01 0.58 0.09 -0.55 8.47 8.59 2dayA6 GLN 66 HA -0.02 0.32 0.98 -0.75 4.36 4.89 2dayA6 GLN 66 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 2dayA6 GLN 66 HB3 0.03 -0.09 0.21 -0.04 2.02 2.13 2dayA6 GLN 66 HG2 0.06 0.11 -0.22 -0.04 2.40 2.30 2dayA6 GLN 66 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.25 2dayA6 GLN 66 HE21 0.03 0.00 -0.08 -0.04 6.97 6.88 2dayA6 GLN 66 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.61 2dayA6 VAL 67 H 0.00 0.35 0.09 -0.55 8.24 8.14 2dayA6 VAL 67 HA 0.06 0.03 0.58 -0.75 4.13 4.03 2dayA6 VAL 67 HB -0.21 -0.05 0.17 -0.04 2.12 1.99 2dayA6 VAL 67 HG13 -0.60 0.03 -0.04 -0.04 0.97 0.32 2dayA6 VAL 67 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 2dayA6 PRO 68 HA 0.16 0.11 0.38 -0.51 4.44 4.58 2dayA6 PRO 68 HB2 0.12 -0.20 0.14 -0.04 2.28 2.30 2dayA6 PRO 68 HB3 0.10 0.10 0.13 -0.04 2.02 2.31 2dayA6 PRO 68 HG2 0.21 -0.18 -0.14 -0.04 2.03 1.89 2dayA6 PRO 68 HG3 0.12 0.18 -0.06 -0.04 2.03 2.24 2dayA6 PRO 68 HD2 0.23 0.06 0.06 -0.04 3.68 3.99 2dayA6 PRO 68 HD3 0.12 0.24 0.33 -0.04 3.65 4.30 2dayA6 ALA 69 H 0.11 0.09 0.13 -0.55 8.40 8.19 2dayA6 ALA 69 HA 0.03 0.22 0.57 -0.75 4.34 4.41 2dayA6 ALA 69 HB3 -0.05 0.04 0.07 -0.04 1.41 1.42 2dayA6 GLU 70 H 0.04 -0.02 0.02 -0.55 8.60 8.09 2dayA6 GLU 70 HA -0.09 0.11 0.35 -0.75 4.29 3.91 2dayA6 GLU 70 HB2 0.07 -0.05 0.04 -0.04 2.09 2.10 2dayA6 GLU 70 HB3 0.06 -0.04 -0.15 -0.04 1.99 1.82 2dayA6 GLU 70 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 2dayA6 GLU 70 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2dayA6 TYR 71 H 0.26 0.00 -0.47 -0.55 8.29 7.53 2dayA6 TYR 71 HA 0.13 0.00 0.06 -0.75 4.56 4.00 2dayA6 TYR 71 HB2 0.15 0.06 -0.03 -0.04 3.06 3.19 2dayA6 TYR 71 HB3 0.39 0.18 -0.14 -0.04 2.98 3.37 2dayA6 TYR 71 HD2 0.25 0.06 -0.31 -0.04 7.15 7.11 2dayA6 TYR 71 HE2 -0.02 -0.09 -0.05 -0.04 6.85 6.65 2dayA6 PRO 72 HA -1.55 0.14 0.32 -0.51 4.44 2.83 2dayA6 PRO 72 HB2 -0.38 -0.17 -0.06 -0.04 2.28 1.64 2dayA6 PRO 72 HB3 -0.70 0.03 -0.03 -0.04 2.02 1.29 2dayA6 PRO 72 HG2 -0.23 0.05 0.06 -0.04 2.03 1.87 2dayA6 PRO 72 HG3 -0.10 0.06 -0.06 -0.04 2.03 1.89 2dayA6 PRO 72 HD2 0.14 0.20 0.40 -0.04 3.68 4.38 2dayA6 PRO 72 HD3 0.30 -0.11 0.24 -0.04 3.65 4.04 2dayA6 HIS 73 H 0.02 0.36 -0.09 -0.55 8.41 8.15 2dayA6 HIS 73 HA -0.07 -0.01 0.28 -0.75 4.63 4.08 2dayA6 HIS 73 HB2 -0.04 0.18 -0.11 -0.04 3.26 3.26 2dayA6 HIS 73 HB3 -0.03 -0.05 -0.05 -0.04 3.20 3.02 2dayA6 HIS 73 HD2 -0.06 0.21 0.05 -0.04 6.97 7.12 2dayA6 HIS 73 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.66 2dayA6 GLU 74 H 0.10 -0.06 -1.08 -0.55 8.60 7.01 2dayA6 GLU 74 HA 0.04 0.18 0.91 -0.75 4.29 4.67 2dayA6 GLU 74 HB2 0.07 -0.03 -0.11 -0.04 2.09 1.98 2dayA6 GLU 74 HB3 0.12 -0.19 -0.07 -0.04 1.99 1.82 2dayA6 GLU 74 HG2 0.08 0.27 -0.08 -0.04 2.34 2.57 2dayA6 GLU 74 HG3 0.05 0.00 0.08 -0.04 2.34 2.43 2dayA6 VAL 75 H 0.04 0.09 0.11 -0.55 8.24 7.93 2dayA6 VAL 75 HA 0.06 0.15 0.49 -0.75 4.13 4.07 2dayA6 VAL 75 HB 0.04 0.07 -0.00 -0.04 2.12 2.18 2dayA6 VAL 75 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 2dayA6 VAL 75 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 2dayA6 PRO 76 HA 0.12 0.12 0.44 -0.51 4.44 4.61 2dayA6 PRO 76 HB2 0.05 0.01 -0.31 -0.04 2.28 1.99 2dayA6 PRO 76 HB3 0.09 -0.02 -0.07 -0.04 2.02 1.98 2dayA6 PRO 76 HG2 0.08 0.03 0.01 -0.04 2.03 2.10 2dayA6 PRO 76 HG3 0.17 -0.04 0.01 -0.04 2.03 2.12 2dayA6 PRO 76 HD2 0.09 0.08 0.17 -0.04 3.68 3.98 2dayA6 PRO 76 HD3 0.28 0.17 0.20 -0.04 3.65 4.26 2dayA6 GLN 77 H 0.06 0.51 0.25 -0.55 8.47 8.74 2dayA6 GLN 77 HA 0.03 0.02 0.43 -0.75 4.36 4.09 2dayA6 GLN 77 HB2 0.04 0.01 0.17 -0.04 2.15 2.32 2dayA6 GLN 77 HB3 0.03 -0.02 0.27 -0.04 2.02 2.26 2dayA6 GLN 77 HG2 0.02 0.01 -0.33 -0.04 2.40 2.06 2dayA6 GLN 77 HG3 0.02 0.02 -0.03 -0.04 2.39 2.35 2dayA6 GLN 77 HE21 0.02 0.02 -0.10 -0.04 6.97 6.86 2dayA6 GLN 77 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.61 2dayA6 ILE 78 H 0.01 0.16 0.28 -0.55 8.25 8.15 2dayA6 ILE 78 HA 0.01 0.12 0.67 -0.75 4.18 4.22 2dayA6 ILE 78 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 2dayA6 ILE 78 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 2dayA6 ILE 78 HG13 0.02 0.30 0.04 -0.04 1.21 1.53 2dayA6 ILE 78 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2dayA6 ILE 78 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2dayA6 SER 79 H 0.01 0.55 0.37 -0.55 8.46 8.84 2dayA6 SER 79 HA -0.01 0.10 0.73 -0.75 4.49 4.55 2dayA6 SER 79 HB2 0.02 0.07 -0.01 -0.04 3.95 3.98 2dayA6 SER 79 HB3 0.02 -0.05 0.02 -0.04 3.93 3.87 2dayA6 ILE 80 H -0.01 0.19 0.15 -0.55 8.25 8.02 2dayA6 ILE 80 HA 0.08 0.29 1.14 -0.75 4.18 4.93 2dayA6 ILE 80 HB -0.13 -0.06 0.06 -0.04 1.89 1.73 2dayA6 ILE 80 HG12 -0.21 0.07 -0.16 -0.04 1.49 1.15 2dayA6 ILE 80 HG13 -0.14 -0.08 -0.41 -0.04 1.21 0.54 2dayA6 ILE 80 HG23 -0.23 0.03 -0.16 -0.04 0.93 0.52 2dayA6 ILE 80 HD13 -0.62 -0.01 -0.13 -0.04 0.88 0.08 2dayA6 ARG 81 H 0.14 0.66 0.32 -0.55 8.46 9.02 2dayA6 ARG 81 HA 0.06 0.15 0.96 -0.75 4.34 4.76 2dayA6 ARG 81 HB2 0.11 0.04 0.07 -0.04 1.90 2.08 2dayA6 ARG 81 HB3 0.07 -0.00 0.01 -0.04 1.80 1.83 2dayA6 ARG 81 HG2 0.06 0.01 -0.00 -0.04 1.67 1.69 2dayA6 ARG 81 HG3 0.08 -0.01 -0.20 -0.04 1.67 1.49 2dayA6 ARG 81 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 2dayA6 ARG 81 HD3 0.12 0.01 -0.07 -0.04 3.22 3.24 2dayA6 ASN 82 H 0.05 0.12 0.15 -0.55 8.53 8.31 2dayA6 ASN 82 HA 0.05 0.03 0.33 -0.75 4.76 4.42 2dayA6 ASN 82 HB2 0.07 0.08 -0.12 -0.04 2.88 2.87 2dayA6 ASN 82 HB3 0.06 0.01 0.20 -0.04 2.79 3.02 2dayA6 ASN 82 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 2dayA6 ASN 82 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 2dayA6 PRO 83 HA 0.14 0.07 0.42 -0.51 4.44 4.57 2dayA6 PRO 83 HB2 0.01 0.01 -0.01 -0.04 2.28 2.26 2dayA6 PRO 83 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.90 2dayA6 PRO 83 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 2dayA6 PRO 83 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 2dayA6 PRO 83 HD2 0.04 0.04 0.11 -0.04 3.68 3.83 2dayA6 PRO 83 HD3 0.04 0.09 -0.21 -0.04 3.65 3.53 2dayA6 ARG 84 H 0.15 0.59 0.61 -0.55 8.46 9.25 2dayA6 ARG 84 HA 0.09 0.10 0.88 -0.75 4.34 4.66 2dayA6 ARG 84 HB2 0.11 -0.03 0.06 -0.04 1.90 2.00 2dayA6 ARG 84 HB3 0.16 0.19 0.27 -0.04 1.80 2.38 2dayA6 ARG 84 HG2 0.21 -0.00 -0.00 -0.04 1.67 1.84 2dayA6 ARG 84 HG3 0.23 0.01 -0.08 -0.04 1.67 1.79 2dayA6 ARG 84 HD2 0.08 0.01 0.13 -0.04 3.22 3.39 2dayA6 ARG 84 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 2dayA6 GLY 85 H 0.10 0.18 0.18 -0.55 8.43 8.34 2dayA6 GLY 85 HA2 0.11 0.11 0.55 -0.51 4.01 4.27 2dayA6 GLY 85 HA3 0.10 0.03 0.87 -0.51 4.01 4.49 2dayA6 LEU 86 H 0.08 0.23 -0.84 -0.55 8.37 7.28 2dayA6 LEU 86 HA 0.03 0.15 0.74 -0.75 4.35 4.52 2dayA6 LEU 86 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 2dayA6 LEU 86 HB3 0.00 -0.15 0.05 -0.04 1.64 1.50 2dayA6 LEU 86 HG 0.09 0.02 -0.17 -0.04 1.64 1.53 2dayA6 LEU 86 HD13 0.08 0.00 -0.15 -0.04 0.93 0.82 2dayA6 LEU 86 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2dayA6 SER 87 H 0.01 0.05 0.15 -0.55 8.46 8.12 2dayA6 SER 87 HA 0.01 0.34 0.89 -0.75 4.49 4.98 2dayA6 SER 87 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2dayA6 SER 87 HB3 0.01 -0.14 0.14 -0.04 3.93 3.90 2dayA6 ASP 88 H 0.01 0.21 0.14 -0.55 8.40 8.21 2dayA6 ASP 88 HA 0.01 0.12 0.36 -0.75 4.63 4.35 2dayA6 ASP 88 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.73 2dayA6 ASP 88 HB3 0.00 0.07 0.07 -0.04 2.70 2.80 2dayA6 GLU 89 H 0.00 0.05 -0.17 -0.55 8.60 7.93 2dayA6 GLU 89 HA -0.01 0.11 0.35 -0.75 4.29 3.99 2dayA6 GLU 89 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 2dayA6 GLU 89 HB3 0.00 -0.08 0.08 -0.04 1.99 1.96 2dayA6 GLU 89 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 2dayA6 GLU 89 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 2dayA6 GLN 90 H 0.01 0.01 -0.12 -0.55 8.47 7.82 2dayA6 GLN 90 HA 0.01 0.08 0.33 -0.75 4.36 4.03 2dayA6 GLN 90 HB2 -0.00 -0.17 0.18 -0.04 2.15 2.11 2dayA6 GLN 90 HB3 -0.00 0.11 -0.02 -0.04 2.02 2.07 2dayA6 GLN 90 HG2 0.01 -0.07 0.08 -0.04 2.40 2.37 2dayA6 GLN 90 HG3 0.01 0.01 0.08 -0.04 2.39 2.46 2dayA6 GLN 90 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2dayA6 GLN 90 HE22 0.02 0.10 -0.00 -0.04 7.69 7.76 2dayA6 ILE 91 H -0.02 0.51 -0.13 -0.55 8.25 8.05 2dayA6 ILE 91 HA -0.15 0.00 0.26 -0.75 4.18 3.54 2dayA6 ILE 91 HB -0.01 0.08 0.10 -0.04 1.89 2.01 2dayA6 ILE 91 HG12 -0.11 -0.03 -0.10 -0.04 1.49 1.20 2dayA6 ILE 91 HG13 -0.05 -0.02 -0.10 -0.04 1.21 1.00 2dayA6 ILE 91 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 2dayA6 ILE 91 HD13 -0.01 -0.01 -0.37 -0.04 0.88 0.45 2dayA6 HIS 92 H 0.08 0.51 -0.12 -0.55 8.41 8.34 2dayA6 HIS 92 HA -0.04 -0.02 0.38 -0.75 4.63 4.19 2dayA6 HIS 92 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.33 2dayA6 HIS 92 HB3 -0.02 0.16 0.17 -0.04 3.20 3.47 2dayA6 HIS 92 HD2 -0.01 0.01 -0.27 -0.04 6.97 6.66 2dayA6 HIS 92 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 2dayA6 THR 93 H 0.09 0.52 -0.21 -0.55 8.28 8.13 2dayA6 THR 93 HA 0.07 -0.05 0.41 -0.75 4.39 4.07 2dayA6 THR 93 HB 0.01 0.14 0.17 -0.04 4.32 4.60 2dayA6 THR 93 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 2dayA6 ILE 94 H -0.05 0.61 -0.10 -0.55 8.25 8.16 2dayA6 ILE 94 HA -0.03 -0.01 0.36 -0.75 4.18 3.74 2dayA6 ILE 94 HB -0.18 0.13 0.06 -0.04 1.89 1.86 2dayA6 ILE 94 HG12 -0.03 0.00 -0.11 -0.04 1.49 1.31 2dayA6 ILE 94 HG13 -0.07 0.12 -0.09 -0.04 1.21 1.13 2dayA6 ILE 94 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2dayA6 ILE 94 HD13 -0.26 -0.04 -0.17 -0.04 0.88 0.38 2dayA6 LEU 95 H -0.13 0.44 -0.26 -0.55 8.37 7.88 2dayA6 LEU 95 HA -0.08 0.00 0.38 -0.75 4.35 3.90 2dayA6 LEU 95 HB2 -0.26 0.13 0.07 -0.04 1.64 1.54 2dayA6 LEU 95 HB3 -0.12 -0.02 0.04 -0.04 1.64 1.50 2dayA6 LEU 95 HG -0.14 0.22 -0.03 -0.04 1.64 1.65 2dayA6 LEU 95 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2dayA6 LEU 95 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.54 2dayA6 GLN 96 H -0.14 0.43 -0.25 -0.55 8.47 7.96 2dayA6 GLN 96 HA -0.08 0.00 0.39 -0.75 4.36 3.92 2dayA6 GLN 96 HB2 -0.01 0.16 0.25 -0.04 2.15 2.50 2dayA6 GLN 96 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.94 2dayA6 GLN 96 HG2 -0.22 -0.05 0.02 -0.04 2.40 2.11 2dayA6 GLN 96 HG3 -0.06 0.14 0.02 -0.04 2.39 2.45 2dayA6 GLN 96 HE21 0.09 0.00 -0.01 -0.04 6.97 7.02 2dayA6 GLN 96 HE22 0.12 -0.03 -0.02 -0.04 7.69 7.73 2dayA6 VAL 97 H -0.01 0.44 -0.02 -0.55 8.24 8.10 2dayA6 VAL 97 HA 0.05 0.01 0.34 -0.75 4.13 3.77 2dayA6 VAL 97 HB 0.01 0.03 0.15 -0.04 2.12 2.27 2dayA6 VAL 97 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2dayA6 VAL 97 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 2dayA6 LEU 98 H -0.00 0.38 -0.07 -0.55 8.37 8.13 2dayA6 LEU 98 HA -0.00 -0.05 0.31 -0.75 4.35 3.85 2dayA6 LEU 98 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 2dayA6 LEU 98 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 2dayA6 LEU 98 HG 0.00 0.08 0.11 -0.04 1.64 1.80 2dayA6 LEU 98 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2dayA6 LEU 98 HD23 0.01 -0.02 0.07 -0.04 0.89 0.90 2dayA6 GLY 99 H -0.01 0.51 -0.43 -0.55 8.43 7.95 2dayA6 GLY 99 HA2 0.00 -0.06 0.36 -0.51 4.01 3.80 2dayA6 GLY 99 HA3 0.01 0.12 0.36 -0.51 4.01 3.99 2dayA6 HIS 100 H 0.11 0.57 -0.14 -0.55 8.41 8.40 2dayA6 HIS 100 HA -0.00 -0.02 0.50 -0.75 4.63 4.36 2dayA6 HIS 100 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.29 2dayA6 HIS 100 HB3 -0.00 0.21 0.20 -0.04 3.20 3.57 2dayA6 HIS 100 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.90 2dayA6 HIS 100 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2dayA6 VAL 101 H -0.09 0.36 -0.02 -0.55 8.24 7.95 2dayA6 VAL 101 HA -0.42 -0.03 0.27 -0.75 4.13 3.20 2dayA6 VAL 101 HB -0.06 0.12 0.07 -0.04 2.12 2.22 2dayA6 VAL 101 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.66 2dayA6 VAL 101 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.77 2dayA6 ALA 102 H -0.06 0.60 -0.49 -0.55 8.40 7.91 2dayA6 ALA 102 HA -0.02 -0.05 0.29 -0.75 4.34 3.81 2dayA6 ALA 102 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2dayA6 LYS 103 H -0.03 0.38 0.02 -0.55 8.42 8.24 2dayA6 LYS 103 HA -0.03 0.03 0.43 -0.75 4.32 4.00 2dayA6 LYS 103 HB2 0.05 0.06 0.18 -0.04 1.87 2.12 2dayA6 LYS 103 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 2dayA6 LYS 103 HG2 0.01 -0.05 0.06 -0.04 1.46 1.45 2dayA6 LYS 103 HG3 0.01 0.06 0.14 -0.04 1.46 1.63 2dayA6 LYS 103 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2dayA6 LYS 103 HD3 0.07 0.04 0.06 -0.04 1.68 1.80 2dayA6 LYS 103 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2dayA6 LYS 103 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 2dayA6 ALA 104 H -0.13 0.74 -0.03 -0.55 8.40 8.43 2dayA6 ALA 104 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 2dayA6 ALA 104 HB3 -0.27 0.01 -0.02 -0.04 1.41 1.08 2dayA6 GLY 105 H -0.08 0.25 -1.18 -0.55 8.43 6.88 2dayA6 GLY 105 HA2 -0.05 0.12 0.86 -0.51 4.01 4.44 2dayA6 GLY 105 HA3 -0.05 -0.07 0.31 -0.51 4.01 3.69 2dayA6 LEU 106 H -0.06 0.42 -0.10 -0.55 8.37 8.08 2dayA6 LEU 106 HA -0.14 0.09 0.63 -0.75 4.35 4.17 2dayA6 LEU 106 HB2 -0.06 0.14 0.17 -0.04 1.64 1.84 2dayA6 LEU 106 HB3 -0.11 -0.08 -0.05 -0.04 1.64 1.36 2dayA6 LEU 106 HG -0.07 0.08 0.02 -0.04 1.64 1.64 2dayA6 LEU 106 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2dayA6 LEU 106 HD23 -0.12 -0.09 -0.21 -0.04 0.89 0.43 2dayA6 GLY 107 H -0.21 0.15 -0.00 -0.55 8.43 7.82 2dayA6 GLY 107 HA2 -0.20 -0.04 0.33 -0.51 4.01 3.58 2dayA6 GLY 107 HA3 -0.12 0.20 0.71 -0.51 4.01 4.29 2dayA6 THR 108 H -0.10 0.35 -0.61 -0.55 8.28 7.36 2dayA6 THR 108 HA -0.05 0.10 0.76 -0.75 4.39 4.44 2dayA6 THR 108 HB -0.03 -0.14 0.12 -0.04 4.32 4.23 2dayA6 THR 108 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 2dayA6 ALA 109 H -0.00 0.10 0.12 -0.55 8.40 8.06 2dayA6 ALA 109 HA 0.09 -0.07 0.39 -0.75 4.34 4.01 2dayA6 ALA 109 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 2dayA6 MET 110 H 0.14 -0.12 0.29 -0.55 8.47 8.23 2dayA6 MET 110 HA 0.05 0.20 0.91 -0.75 4.52 4.93 2dayA6 MET 110 HB2 0.03 -0.06 0.02 -0.04 2.15 2.10 2dayA6 MET 110 HB3 -0.01 0.48 0.10 -0.04 2.03 2.55 2dayA6 MET 110 HG2 -0.05 0.13 0.12 -0.04 2.63 2.79 2dayA6 MET 110 HG3 0.19 -0.26 0.12 -0.04 2.56 2.57 2dayA6 MET 110 HE3 -0.22 0.03 -0.07 -0.04 2.10 1.80 2dayA6 LEU 111 H 0.16 -0.00 0.19 -0.55 8.37 8.17 2dayA6 LEU 111 HA 0.07 0.12 0.30 -0.75 4.35 4.08 2dayA6 LEU 111 HB2 0.08 -0.08 0.05 -0.04 1.64 1.65 2dayA6 LEU 111 HB3 0.03 0.10 -0.01 -0.04 1.64 1.71 2dayA6 LEU 111 HG 0.12 -0.10 0.15 -0.04 1.64 1.77 2dayA6 LEU 111 HD13 -0.15 0.02 0.03 -0.04 0.93 0.79 2dayA6 LEU 111 HD23 -0.03 0.04 0.00 -0.04 0.89 0.86 2dayA6 TYR 112 H 0.20 0.01 -0.47 -0.55 8.29 7.48 2dayA6 TYR 112 HA 0.11 0.06 0.31 -0.75 4.56 4.29 2dayA6 TYR 112 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.07 2dayA6 TYR 112 HB3 0.04 -0.02 -0.01 -0.04 2.98 2.95 2dayA6 TYR 112 HD2 0.06 0.02 -0.25 -0.04 7.15 6.93 2dayA6 TYR 112 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2dayA6 GLU 113 H 0.26 0.14 -0.11 -0.55 8.60 8.34 2dayA6 GLU 113 HA 0.21 -0.01 0.31 -0.75 4.29 4.04 2dayA6 GLU 113 HB2 0.07 0.14 0.14 -0.04 2.09 2.40 2dayA6 GLU 113 HB3 0.04 0.01 -0.08 -0.04 1.99 1.92 2dayA6 GLU 113 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2dayA6 GLU 113 HG3 0.11 -0.04 0.02 -0.04 2.34 2.38 2dayA6 LEU 114 H 0.05 0.50 -0.31 -0.55 8.37 8.06 2dayA6 LEU 114 HA 0.00 -0.02 0.27 -0.75 4.35 3.84 2dayA6 LEU 114 HB2 0.02 0.18 0.03 -0.04 1.64 1.82 2dayA6 LEU 114 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 2dayA6 LEU 114 HG 0.02 0.05 -0.20 -0.04 1.64 1.47 2dayA6 LEU 114 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 2dayA6 LEU 114 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.72 2dayA6 ILE 115 H -0.05 0.51 -0.31 -0.55 8.25 7.85 2dayA6 ILE 115 HA -0.10 0.02 0.45 -0.75 4.18 3.79 2dayA6 ILE 115 HB -0.29 0.08 0.24 -0.04 1.89 1.87 2dayA6 ILE 115 HG12 -0.18 -0.01 -0.06 -0.04 1.49 1.19 2dayA6 ILE 115 HG13 -0.09 0.07 -0.00 -0.04 1.21 1.15 2dayA6 ILE 115 HG23 -0.46 -0.03 -0.14 -0.04 0.93 0.27 2dayA6 ILE 115 HD13 -0.16 -0.04 -0.12 -0.04 0.88 0.52 2dayA6 GLU 116 H -0.24 0.45 0.11 -0.55 8.60 8.37 2dayA6 GLU 116 HA -0.12 -0.01 0.31 -0.75 4.29 3.72 2dayA6 GLU 116 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.06 2dayA6 GLU 116 HB3 -0.16 -0.03 0.07 -0.04 1.99 1.82 2dayA6 GLU 116 HG2 0.03 0.14 -0.10 -0.04 2.34 2.37 2dayA6 GLU 116 HG3 0.04 0.15 0.07 -0.04 2.34 2.56 2dayA6 LYS 117 H -0.02 0.58 -0.58 -0.55 8.42 7.84 2dayA6 LYS 117 HA 0.00 -0.00 0.46 -0.75 4.32 4.03 2dayA6 LYS 117 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 2dayA6 LYS 117 HB3 0.00 0.13 0.09 -0.04 1.79 1.97 2dayA6 LYS 117 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 2dayA6 LYS 117 HG3 0.01 -0.02 -0.33 -0.04 1.46 1.08 2dayA6 LYS 117 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 2dayA6 LYS 117 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2dayA6 LYS 117 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 2dayA6 LYS 117 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 2dayA6 GLY 118 H -0.01 0.59 0.07 -0.55 8.43 8.54 2dayA6 GLY 118 HA2 0.05 -0.06 0.34 -0.51 4.01 3.83 2dayA6 GLY 118 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 2dayA6 LYS 119 H -0.05 0.44 -0.53 -0.55 8.42 7.73 2dayA6 LYS 119 HA -0.07 -0.07 0.37 -0.75 4.32 3.80 2dayA6 LYS 119 HB2 -0.08 0.22 0.08 -0.04 1.87 2.05 2dayA6 LYS 119 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.63 2dayA6 LYS 119 HG2 -0.15 -0.09 0.07 -0.04 1.46 1.26 2dayA6 LYS 119 HG3 -0.13 0.00 -0.05 -0.04 1.46 1.25 2dayA6 LYS 119 HD2 -0.11 0.00 0.02 -0.04 1.69 1.56 2dayA6 LYS 119 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.52 2dayA6 LYS 119 HE2 -0.20 -0.05 -0.14 -0.04 2.99 2.56 2dayA6 LYS 119 HE3 -0.11 0.12 -0.03 -0.04 2.99 2.93 2dayA6 GLU 120 H -0.02 0.47 -0.01 -0.55 8.60 8.49 2dayA6 GLU 120 HA -0.02 0.07 0.48 -0.75 4.29 4.07 2dayA6 GLU 120 HB2 0.00 0.08 0.24 -0.04 2.09 2.37 2dayA6 GLU 120 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 2dayA6 GLU 120 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 2dayA6 GLU 120 HG3 -0.01 0.17 0.16 -0.04 2.34 2.62 2dayA6 ILE 121 H 0.01 0.42 -0.15 -0.55 8.25 7.98 2dayA6 ILE 121 HA 0.02 -0.03 0.19 -0.75 4.18 3.60 2dayA6 ILE 121 HB 0.05 0.18 0.03 -0.04 1.89 2.11 2dayA6 ILE 121 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.38 2dayA6 ILE 121 HG13 0.02 0.05 -0.09 -0.04 1.21 1.15 2dayA6 ILE 121 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 2dayA6 ILE 121 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2dayA6 LEU 122 H 0.03 0.31 -0.62 -0.55 8.37 7.54 2dayA6 LEU 122 HA 0.05 -0.04 0.38 -0.75 4.35 3.98 2dayA6 LEU 122 HB2 0.00 0.28 0.06 -0.04 1.64 1.94 2dayA6 LEU 122 HB3 0.00 -0.12 -0.10 -0.04 1.64 1.38 2dayA6 LEU 122 HG 0.23 0.04 -0.08 -0.04 1.64 1.78 2dayA6 LEU 122 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2dayA6 LEU 122 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.91 2dayA6 SER 123 H -0.02 0.44 0.01 -0.55 8.46 8.34 2dayA6 SER 123 HA -0.01 0.05 0.93 -0.75 4.49 4.70 2dayA6 SER 123 HB2 -0.03 0.01 -0.06 -0.04 3.95 3.83 2dayA6 SER 123 HB3 -0.05 -0.29 0.06 -0.04 3.93 3.61 2dayA6 GLY 124 H -0.00 0.19 0.13 -0.55 8.43 8.20 2dayA6 GLY 124 HA2 -0.00 0.14 0.65 -0.51 4.01 4.28 2dayA6 GLY 124 HA3 0.00 0.07 0.15 -0.51 4.01 3.73 2dayA6 PRO 125 HA 0.00 0.02 0.41 -0.51 4.44 4.36 2dayA6 PRO 125 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2dayA6 PRO 125 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2dayA6 PRO 125 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2dayA6 PRO 125 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2dayA6 PRO 125 HD2 0.00 0.13 0.14 -0.04 3.68 3.92 2dayA6 PRO 125 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 2dayA6 SER 126 H 0.00 0.19 0.30 -0.55 8.46 8.41 2dayA6 SER 126 HA 0.01 0.18 0.77 -0.75 4.49 4.68 2dayA6 SER 126 HB2 0.01 -0.04 0.21 -0.04 3.95 4.08 2dayA6 SER 126 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 2dayA6 SER 127 H 0.00 0.15 0.20 -0.55 8.46 8.27 2dayA6 SER 127 HA 0.00 0.20 0.73 -0.75 4.49 4.68 2dayA6 SER 127 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2dayA6 SER 127 HB3 0.00 0.05 -0.18 -0.04 3.93 3.76 2dayA6 GLY 128 H 0.00 0.22 0.03 -0.55 8.43 8.14 2dayA6 GLY 128 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2dayA6 GLY 128 HA3 0.00 0.26 0.75 -0.51 4.01 4.52